python-csb-1.2.3+dfsg.orig/0000755000000000000000000000000012300362004014145 5ustar rootrootpython-csb-1.2.3+dfsg.orig/README.txt0000666000000000000000000001242512266476572015706 0ustar rootrootComputational Structural Biology Toolbox ======================================== CSB is a python library and application framework, which can be used to solve problems in the field of structural bioinformatics. If you are a bioinformatician, software engineer or a researcher working in this field, chances are you may find something useful here. Our package consists of a few major components: 1. Core class library -- object-oriented, granular, with an emphasis on design and clean interfaces. 2. Application framework -- console applications ("protocols"), which consume objects from the core library in order to build something executable (and hopefully useful). 3. Test framework -- ensures that the library *actually* works. Compatibility ------------- In short: CSB requires python 2.6 or higher. CSB is being developed on Linux, under python 2.7. However, compatibility is a design goal and the package works on any platform, on any modern python interpreter since version 2.6 (that includes python 3 support out of the box). If you found any issues on a platform/interpreter different from our development environment, please let us know. Installation ------------ Full installation instructions can be found in the INSTALL file packaged with this release, as well as on the project's web site: http://csb.codeplex.com/documentation Here we provide only a brief summary of the installation procedure. First, make sure all required dependencies are installed: 1. numpy, scipy -- required 2. matplotlib and wxPython -- optional, needed only if you want to use csb.io.plots 3. unittest2, argparse -- needed only if you are running python 2.6 Next, install CSB:: $ python setup.py install CSB has just been installed at the following location:: $ python -c "import csb, os; print(os.path.abspath(os.path.join(csb.__path__[0], '..')))" Let us call this path *$LIB*. Testing ------- Running the CSB test suite may be useful if you made any modifications to the source code, or if you simply want to check if your installation works. All CSB tests are executed with the csb.test.Console. A typical way to run the console is:: $ python $LIB/csb/test/app.py "csb.test.cases.*" or just:: $ python $LIB/csb/test/app.py For help try:: $ python $LIB/csb/test/app.py -h For more details on our test framework, including guidelines for writing unit tests, please refer to the API documentation, package "csb.test". Running CSB Applications ------------------------ CSB is bundled with a number of executable console csb.apps. Each app provides a standard command line interface. To run any app, try:: $ python $LIB/csb/apps/appname.py --help where *appname* is the name of the application. For more details on our app framework, including guidelines for writing new applications, please refer to the API documentation, package "csb.apps". Documentation ------------- The project's web site at `CodePlex `_ contains online documentation and samples. Be sure to check http://csb.codeplex.com/documentation Detailed API documentation can be found in the "docs/api" directory in the distribution package (docs/api/index.html). Many packages contain introductory module level documentation and samples/tutorials. These are also available in the HTML docs, but a quick way to access them is by using the built-in python help system. For example, for a general introduction see the module documentation of the root package:: $ python -c "import csb; help(csb)" If you are interested in a specific package, such as cs.bio.sequence, try:: $ python -c "import csb.bio.sequence; help(csb.bio.sequence)" Contact ------- CSB is developed by Michael Habeck's Computational Structural Biology `research group `_. For complete source code, contribution, support or bug reports please visit our web site at CodePlex: `csb.codeplex.com `_ License ------- CSB is open source and distributed under OSI-approved MIT license. :: Copyright (c) 2012 Michael Habeck Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. python-csb-1.2.3+dfsg.orig/setup.py0000666000000000000000000001221112266476574015715 0ustar rootrootimport os import imp from distutils.core import setup from csb.build import ROOT try: __doc__ = open('README.txt').read() except IOError: pass LOCATION = os.path.abspath(os.path.dirname(__file__)) JUNK = ['.svn', '.hg', '.hgtags'] NAME = ROOT VERSION = imp.load_source('____csb', os.path.join(LOCATION, ROOT, '__init__.py')).Version() AUTHOR = "Michael Habeck et al." EMAIL = "ivan.kalev@gmail.com" URL = "http://csb.codeplex.com" SUMMARY = "Computational Structural Biology Toolbox" DESCRIPTION = __doc__ LICENSE = 'MIT' REQUIRES = ['numpy', 'scipy'] def sourcetree(root='csb', junk=JUNK): """ Since distutils requires to HARD CODE the entire package hierarchy here, we need this function to load the source tree structure dynamically. @param root: name of the root package; this is 'csb'. Must be relative! @type root: str @param junk: skip those directories @type junk: tuple @return: a list of "package" names @rtype: list """ junk = set(junk) items = [] curdir = os.path.abspath(os.curdir) cwd = os.path.dirname(__file__) or '.' os.chdir(cwd) if root.startswith(os.path.sep): raise ValueError('root must be a relative path') elif not os.path.isdir(os.path.join('.', root)): raise ValueError('root package "{0}" not found in {1}.'.format(root, cwd)) for entry in os.walk(root): directory = entry[0] parts = set(directory.split(os.path.sep)) init = os.path.join(directory, '__init__.py') # take all packages: directories with __init__, except if a junk # directory is found at any level in the tree if os.path.isfile(init) and junk.isdisjoint(parts): items.append(directory) os.chdir(curdir) return items def datatree(package, dataroot, junk=JUNK, mask='*.*'): """ Since distutils will crash if the data root folder contains any subfolders, we need this function to retrieve the data tree. @param package: root "package", containing a data folder. This is a relative path, e.g. "csb/test" @type package: str @param dataroot: name of the data root directory for C{package}, relative to C{package} @type dataroot: str @param junk: skip those directories @type junk: tuple @return: a list of all glob patterns with all subdirectories of the data root, including the root itself. The paths returned are relative to C{package} @rtype: list """ junk = set(junk) items = [] curdir = os.path.abspath(os.curdir) cwd = os.path.dirname(__file__) or '.' os.chdir(cwd) if package.startswith(os.path.sep): raise ValueError('package must be a relative path') elif not os.path.isdir(os.path.join('.', package)): raise ValueError('package "{0}" not found in {1}.'.format(package, cwd)) os.chdir(package) for entry in os.walk(dataroot): directory = entry[0] parts = set(directory.split(os.path.sep)) # take all directories, except if a junk dir is found at any level in the tree if junk.isdisjoint(parts): item = os.path.join(directory, mask) items.append(item) os.chdir(curdir) return items def build(): test = os.path.join('csb', 'test') nmr = os.path.join('csb', 'bio', 'nmr') return setup( name=NAME, packages=sourcetree(NAME, JUNK), package_data={ test: datatree(test, 'data', JUNK, '*.*'), nmr: datatree(nmr, 'resources', JUNK, '*.*') }, version=VERSION.short, author=AUTHOR, author_email=EMAIL, url=URL, description=SUMMARY, long_description=DESCRIPTION, license=LICENSE, requires=REQUIRES, classifiers=( 'Development Status :: 5 - Production/Stable', 'Intended Audience :: Developers', 'Intended Audience :: Science/Research', 'License :: OSI Approved :: MIT License', 'Operating System :: OS Independent', 'Programming Language :: Python', 'Programming Language :: Python :: 2.6', 'Programming Language :: Python :: 2.7', 'Programming Language :: Python :: 3.1', 'Programming Language :: Python :: 3.2', 'Topic :: Scientific/Engineering', 'Topic :: Scientific/Engineering :: Bio-Informatics', 'Topic :: Scientific/Engineering :: Mathematics', 'Topic :: Scientific/Engineering :: Physics', 'Topic :: Software Development :: Libraries' ) ) if __name__ == '__main__': build()python-csb-1.2.3+dfsg.orig/PKG-INFO0000666000000000000000000001726412266477506015311 0ustar rootrootMetadata-Version: 1.1 Name: csb Version: 1.2.3 Summary: Computational Structural Biology Toolbox Home-page: http://csb.codeplex.com Author: Michael Habeck et al. Author-email: ivan.kalev@gmail.com License: MIT Description: Computational Structural Biology Toolbox ======================================== CSB is a python library and application framework, which can be used to solve problems in the field of structural bioinformatics. If you are a bioinformatician, software engineer or a researcher working in this field, chances are you may find something useful here. Our package consists of a few major components: 1. Core class library -- object-oriented, granular, with an emphasis on design and clean interfaces. 2. Application framework -- console applications ("protocols"), which consume objects from the core library in order to build something executable (and hopefully useful). 3. Test framework -- ensures that the library *actually* works. Compatibility ------------- In short: CSB requires python 2.6 or higher. CSB is being developed on Linux, under python 2.7. However, compatibility is a design goal and the package works on any platform, on any modern python interpreter since version 2.6 (that includes python 3 support out of the box). If you found any issues on a platform/interpreter different from our development environment, please let us know. Installation ------------ Full installation instructions can be found in the INSTALL file packaged with this release, as well as on the project's web site: http://csb.codeplex.com/documentation Here we provide only a brief summary of the installation procedure. First, make sure all required dependencies are installed: 1. numpy, scipy -- required 2. matplotlib and wxPython -- optional, needed only if you want to use csb.io.plots 3. unittest2, argparse -- needed only if you are running python 2.6 Next, install CSB:: $ python setup.py install CSB has just been installed at the following location:: $ python -c "import csb, os; print(os.path.abspath(os.path.join(csb.__path__[0], '..')))" Let us call this path *$LIB*. Testing ------- Running the CSB test suite may be useful if you made any modifications to the source code, or if you simply want to check if your installation works. All CSB tests are executed with the csb.test.Console. A typical way to run the console is:: $ python $LIB/csb/test/app.py "csb.test.cases.*" or just:: $ python $LIB/csb/test/app.py For help try:: $ python $LIB/csb/test/app.py -h For more details on our test framework, including guidelines for writing unit tests, please refer to the API documentation, package "csb.test". Running CSB Applications ------------------------ CSB is bundled with a number of executable console csb.apps. Each app provides a standard command line interface. To run any app, try:: $ python $LIB/csb/apps/appname.py --help where *appname* is the name of the application. For more details on our app framework, including guidelines for writing new applications, please refer to the API documentation, package "csb.apps". Documentation ------------- The project's web site at `CodePlex `_ contains online documentation and samples. Be sure to check http://csb.codeplex.com/documentation Detailed API documentation can be found in the "docs/api" directory in the distribution package (docs/api/index.html). Many packages contain introductory module level documentation and samples/tutorials. These are also available in the HTML docs, but a quick way to access them is by using the built-in python help system. For example, for a general introduction see the module documentation of the root package:: $ python -c "import csb; help(csb)" If you are interested in a specific package, such as cs.bio.sequence, try:: $ python -c "import csb.bio.sequence; help(csb.bio.sequence)" Contact ------- CSB is developed by Michael Habeck's Computational Structural Biology `research group `_. For complete source code, contribution, support or bug reports please visit our web site at CodePlex: `csb.codeplex.com `_ License ------- CSB is open source and distributed under OSI-approved MIT license. :: Copyright (c) 2012 Michael Habeck Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. Platform: UNKNOWN Classifier: Development Status :: 5 - Production/Stable Classifier: Intended Audience :: Developers Classifier: Intended Audience :: Science/Research Classifier: License :: OSI Approved :: MIT License Classifier: Operating System :: OS Independent Classifier: Programming Language :: Python Classifier: Programming Language :: Python :: 2.6 Classifier: Programming Language :: Python :: 2.7 Classifier: Programming Language :: Python :: 3.1 Classifier: Programming Language :: Python :: 3.2 Classifier: Topic :: Scientific/Engineering Classifier: Topic :: Scientific/Engineering :: Bio-Informatics Classifier: Topic :: Scientific/Engineering :: Mathematics Classifier: Topic :: Scientific/Engineering :: Physics Classifier: Topic :: Software Development :: Libraries Requires: numpy Requires: scipy python-csb-1.2.3+dfsg.orig/INSTALL.txt0000666000000000000000000000676112266476572016065 0ustar rootroot System Requirements ------------------- CSB is distributed as a pure python package, which renders it cross-platform. Installation is therefore a very trivial task. The source code is also kept compatible across python versions, so we guarantee that every official release package will work on both python 2 and 3 without any change. We test all nightly builds against python versions 2.7 and 3.2, but technically CSB supports python 2.6 and all subsequent versions except probably 3.0. Quick Installation ------------------ If your system is equipped with easy_install / pip, download the requirements.txt file for python 2.6 or newer versions from here: http://csb.codeplex.com/wiki/PageInfo?title=Installation and then run:: $ pip install csb -r requirements.txt We still recommend the standard method, which is also fairly simple. Standard Installation --------------------- Dependencies CSB depends on 2 very well-known and readily available python packages: * numpy -- required (numpy.scipy.org) * scipy -- required (scipy.org) * matplotlib and wxPython -- optional, needed only if you want to use csb.io.plots On python 2.6 you will need these two as well: * unittest2 * argparse both of which are standard, simple and available for download from PyPi (pypi.python.org). To check whether any of the above packages are already installed on your system, try:: $ python >>> import numpy >>> import scipy >>> import matplotlib >>> from unittest import skip, skipIf >>> import argparse ImportError means the package is not installed. Install dependencies on Windows: 1. download numpy (numpy.scipy.org), scipy (scipy.org) and optionally matplotlib (matplotlib.sourceforge.net) 2. run the downloaded exe/msi packages and follow the steps 3. on python 2.6 also download unittest2 (pypi.python.org/pypi/unittest2) and argparse (pypi.python.org/pypi/argparse) 4. unpack each of those and run:: > python2.6 setup.py install Install dependencies on unix-like systems: 1. use your package manager to install numpy, scipy and optionally matplotlib; for example on Debian/Ubuntu:: $ sudo apt-get install python-numpy $ sudo apt-get install python-scipy $ sudo apt-get install python-matplotlib 2. on python 2.6 also download unittest2 (pypi.python.org/pypi/unittest2) and argparse (pypi.python.org/pypi/argparse) 3. unpack each of those and run:: $ sudo python2.6 setup.py install Install CSB We are now ready to install CSB itself: 1. download and unpack the latest release from pypi.python.org/pypi/csb 2. run with administrator privileges:: $ python setup.py install CSB is now installed at your site-packages. Testing ------- Running the CSB test suite may be useful in order to check if your installation works. All CSB tests are executed with the csb.test.Console. A typical way to run the console is:: $ python csb/test/app.py "csb.test.cases.*" or just:: $ python csb/test/app.py For help try:: $ python csb/test/app.py -h For more details on our test framework, including guidelines for writing unit test, please refer to the API documentation, package csb.test. API Documentation ----------------- CSB comes with API docs in HTML format. Simply navigate to the docs/api folder in the release package and open index.html with any web browser. Note that the docs are not installed, so you need to keep your own copy. python-csb-1.2.3+dfsg.orig/csb/0000755000000000000000000000000012300362004014714 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/bio/0000755000000000000000000000000012300362004015465 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/bio/utils/0000755000000000000000000000000012300362004016625 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/bio/utils/__init__.py0000666000000000000000000005137512266476572021010 0ustar rootroot""" Computational utility functions. This module defines a number of low-level, numerical, high-performance utility functions like L{rmsd} for example. """ import numpy import numpy.random import csb.numeric def fit(X, Y): """ Return the translation vector and the rotation matrix minimizing the RMSD between two sets of d-dimensional vectors, i.e. if >>> R,t = fit(X,Y) then >>> Y = dot(Y, transpose(R)) + t will be the fitted configuration. @param X: (n, d) input vector @type X: numpy array @param Y: (n, d) input vector @type Y: numpy array @return: (d, d) rotation matrix and (d,) translation vector @rtype: tuple """ from numpy.linalg import svd, det from numpy import dot ## center configurations x = X.mean(0) y = Y.mean(0) ## SVD of correlation matrix V, _L, U = svd(dot((X - x).T, Y - y)) ## calculate rotation and translation R = dot(V, U) if det(R) < 0.: U[-1] *= -1 R = dot(V, U) t = x - dot(R, y) return R, t def wfit(X, Y, w): """ Return the translation vector and the rotation matrix minimizing the weighted RMSD between two sets of d-dimensional vectors, i.e. if >>> R,t = fit(X,Y) then >>> Y = dot(Y, transpose(R)) + t will be the fitted configuration. @param X: (n, d) input vector @type X: numpy array @param Y: (n, d) input vector @type Y: numpy array @param w: input weights @type w: numpy array @return: (d, d) rotation matrix and (d,) translation vector @rtype: tuple """ from numpy.linalg import svd, det from numpy import dot, sum, average ## center configurations norm = sum(w) x = dot(w, X) / norm y = dot(w, Y) / norm ## SVD of correlation matrix V, _L, U = svd(dot((X - x).T * w, Y - y)) ## calculate rotation and translation R = dot(V, U) if det(R) < 0.: U[2] *= -1 R = dot(V, U) t = x - dot(R, y) return R, t def scale_and_fit(X, Y, check_mirror_image=False): """ Return the translation vector, the rotation matrix and a global scaling factor minimizing the RMSD between two sets of d-dimensional vectors, i.e. if >>> R, t, s = scale_and_fit(X, Y) then >>> Y = s * (dot(Y, R.T) + t) will be the fitted configuration. @param X: (n, d) input vector @type X: numpy array @param Y: (n, d) input vector @type Y: numpy array @return: (d, d) rotation matrix and (d,) translation vector @rtype: tuple """ from numpy.linalg import svd, det from numpy import dot, trace ## centers x, y = X.mean(0), Y.mean(0) ## SVD of correlation matrix V, L, U = svd(dot((X - x).T, Y - y)) ## calculate rotation, scale and translation R = dot(V, U) if check_mirror_image and det(R) < 0: U[-1] *= -1 L[-1] *= -1 R = dot(V, U) s = (L.sum() / ((Y-y)**2).sum()) t = x / s - dot(R, y) return R, t, s def probabilistic_fit(X, Y, w=None, niter=10): """ Generate a superposition of X, Y where:: R ~ exp(trace(dot(transpose(dot(transpose(X-t), Y)), R))) t ~ N(t_opt, 1 / sqrt(N)) @rtype: tuple """ from csb.statistics.rand import random_rotation from numpy import dot, transpose, average if w is None: R, t = fit(X, Y) else: R, t = wfit(X, Y, w) N = len(X) for i in range(niter): ## sample rotation if w is None: A = dot(transpose(X - t), Y) else: A = dot(transpose(X - t) * w, Y) R = random_rotation(A) ## sample translation (without prior so far) if w is None: mu = average(X - dot(Y, transpose(R)), 0) t = numpy.random.standard_normal(len(mu)) / numpy.sqrt(N) + mu else: mu = dot(w, X - dot(Y, transpose(R))) / numpy.sum(w) t = numpy.random.standard_normal(len(mu)) / numpy.sqrt(numpy.sum(w)) + mu return R, t def fit_wellordered(X, Y, n_iter=None, n_stdv=2, tol_rmsd=.5, tol_stdv=0.05, full_output=False): """ Match two arrays onto each other by iteratively throwing out highly deviating entries. (Reference: Nilges et al.: Delineating well-ordered regions in protein structure ensembles). @param X: (n, d) input vector @type X: numpy array @param Y: (n, d) input vector @type Y: numpy array @param n_stdv: number of standard deviations above which points are considered to be outliers @param tol_rmsd: tolerance in rmsd @param tol_stdv: tolerance in standard deviations @param full_output: also return full history of values calculated by the algorithm @rtype: tuple """ from numpy import ones, compress, dot, sqrt, sum, nonzero, std, average rmsd_list = [] rmsd_old = 0. stdv_old = 0. n = 0 converged = False mask = ones(X.shape[0]) while not converged: ## find transformation for best match R, t = fit(compress(mask, X, 0), compress(mask, Y, 0)) ## calculate RMSD profile d = sqrt(sum((X - dot(Y, R.T) - t) ** 2, 1)) ## calculate rmsd and stdv rmsd = sqrt(average(compress(mask, d) ** 2, 0)) stdv = std(compress(mask, d)) ## check conditions for convergence if stdv < 1e-10: break d_rmsd = abs(rmsd - rmsd_old) d_stdv = abs(1 - stdv_old / stdv) if d_rmsd < tol_rmsd: if d_stdv < tol_stdv: converged = 1 else: stdv_old = stdv else: rmsd_old = rmsd stdv_old = stdv ## store result perc = average(1. * mask) ## throw out non-matching rows new_mask = mask * (d < rmsd + n_stdv * stdv) outliers = nonzero(mask - new_mask) rmsd_list.append([perc, rmsd, outliers]) mask = new_mask if n_iter and n >= n_iter: break n += 1 if full_output: return (R, t), rmsd_list else: return (R, t) def bfit(X, Y, n_iter=10, distribution='student', em=False, full_output=False): """ Robust superposition of two coordinate arrays. Models non-rigid displacements with outlier-tolerant probability distributions. @param X: (n, 3) input vector @type X: numpy.array @param Y: (n, 3) input vector @type Y: numpy.array @param n_iter: number of iterations @type n_iter: int @param distribution: student or k @type distribution: str @param em: use maximum a posteriori probability (MAP) estimator @type em: bool @param full_output: if true, return ((R, t), scales) @type full_output: bool @rtype: tuple """ from csb.statistics import scalemixture as sm if distribution == 'student': prior = sm.GammaPrior() if em: prior.estimator = sm.GammaPosteriorMAP() elif distribution == 'k': prior = sm.InvGammaPrior() if em: prior.estimator = sm.InvGammaPosteriorMAP() else: raise AttributeError('distribution') mixture = sm.ScaleMixture(scales=X.shape[0], prior=prior, d=3) R, t = fit(X, Y) for _ in range(n_iter): data = distance(X, transform(Y, R, t)) mixture.estimate(data) R, t = probabilistic_fit(X, Y, mixture.scales) if full_output: return (R, t), mixture.scales else: return (R, t) def xfit(X, Y, n_iter=10, seed=False, full_output=False): """ Maximum likelihood superposition of two coordinate arrays. Works similar to U{Theseus} and to L{bfit}. @param X: (n, 3) input vector @type X: numpy.array @param Y: (n, 3) input vector @type Y: numpy.array @param n_iter: number of EM iterations @type n_iter: int @type seed: bool @param full_output: if true, return ((R, t), scales) @type full_output: bool @rtype: tuple """ if seed: R, t = numpy.identity(3), numpy.zeros(3) else: R, t = fit(X, Y) for _ in range(n_iter): data = distance_sq(X, transform(Y, R, t)) scales = 1.0 / data.clip(1e-9) R, t = wfit(X, Y, scales) if full_output: return (R, t), scales else: return (R, t) def transform(Y, R, t, s=None, invert=False): """ Transform C{Y} by rotation C{R} and translation C{t}. Optionally scale by C{s}. >>> R, t = fit(X, Y) >>> Y_fitted = transform(Y, R, t) @param Y: (n, d) input vector @type Y: numpy.array @param R: (d, d) rotation matrix @type R: numpy.array @param t: (d,) translation vector @type t: numpy.array @param s: scaling factor @type s: float @param invert: if True, apply the inverse transformation @type invert: bool @return: transformed input vector @rtype: numpy.array """ if invert: x = numpy.dot(Y - t, R) if s is not None: s = 1. / s else: x = numpy.dot(Y, R.T) + t if s is not None: x *= s return x def fit_transform(X, Y, fit=fit, *args): """ Return Y superposed on X. @type X: (n,3) numpy.array @type Y: (n,3) numpy.array @type fit: function @rtype: (n,3) numpy.array """ return transform(Y, *fit(X, Y, *args)) def rmsd(X, Y): """ Calculate the root mean squared deviation (RMSD) using Kabsch' formula. @param X: (n, d) input vector @type X: numpy array @param Y: (n, d) input vector @type Y: numpy array @return: rmsd value between the input vectors @rtype: float """ from numpy import sum, dot, sqrt, clip, average from numpy.linalg import svd, det X = X - X.mean(0) Y = Y - Y.mean(0) R_x = sum(X ** 2) R_y = sum(Y ** 2) V, L, U = svd(dot(Y.T, X)) if det(dot(V, U)) < 0.: L[-1] *= -1 return sqrt(clip(R_x + R_y - 2 * sum(L), 0., 1e300) / len(X)) def rmsd_cur(X, Y): """ Calculate the RMSD of two conformations as they are (no fitting is done). For details, see L{rmsd}. @return: rmsd value between the input vectors @rtype: float """ return distance_sq(X, Y).mean() ** 0.5 def wrmsd(X, Y, w): """ Calculate the weighted root mean squared deviation (wRMSD) using Kabsch' formula. @param X: (n, d) input vector @type X: numpy array @param Y: (n, d) input vector @type Y: numpy array @param w: input weights @type w: numpy array @return: rmsd value between the input vectors @rtype: float """ from numpy import sum, dot, sqrt, clip, average from numpy.linalg import svd ## normalize weights w = w / w.sum() X = X - dot(w, X) Y = Y - dot(w, Y) R_x = sum(X.T ** 2 * w) R_y = sum(Y.T ** 2 * w) L = svd(dot(Y.T * w, X))[1] return sqrt(clip(R_x + R_y - 2 * sum(L), 0., 1e300)) def torsion_rmsd(x, y): """ Compute the circular RMSD of two phi/psi angle sets. @param x: query phi/psi angles (Nx2 array, in radians) @type x: array @param y: subject phi/psi angles (Nx2 array, in radians) @type y: array @rtype: float """ from numpy import array, sin, cos, sqrt phi, psi = (x - y).T assert len(phi) == len(psi) r = sin(phi).sum() ** 2 + cos(phi).sum() ** 2 + sin(psi).sum() ** 2 + cos(psi).sum() ** 2 return 1 - (1.0 / len(phi)) * sqrt(r / 2.0) def _tm_d0(Lmin): from numpy import power if Lmin > 15: d0 = 1.24 * power(Lmin - 15.0, 1.0 / 3.0) - 1.8 else: d0 = 0.5 return max(0.5, d0) def tm_score(x, y, L=None, d0=None): """ Evaluate the TM-score of two conformations as they are (no fitting is done). @param x: 3 x n input array @type x: numpy array @param y: 3 x n input array @type y: numpy array @param L: length for normalization (default: C{len(x)}) @type L: int @param d0: d0 in Angstroms (default: calculate from C{L}) @type d0: float @return: computed TM-score @rtype: float """ from numpy import sum if not L: L = len(x) if not d0: d0 = _tm_d0(L) d = distance(x, y) return sum(1 / (1 + (d / d0) ** 2)) / L def tm_superimpose(x, y, fit_method=fit, L=None, d0=None, L_ini_min=4, iL_step=1): """ Compute the TM-score of two protein coordinate vector sets. Reference: http://zhanglab.ccmb.med.umich.edu/TM-score @param x: 3 x n input vector @type x: numpy.array @param y: 3 x n input vector @type y: numpy.array @param fit_method: a reference to a proper fitting function, e.g. fit or fit_wellordered @type fit_method: function @param L: length for normalization (default: C{len(x)}) @type L: int @param d0: d0 in Angstroms (default: calculate from C{L}) @type d0: float @param L_ini_min: minimum length of initial alignment window (increase to speed up but loose precision, a value of 0 disables local alignment initialization) @type L_ini_min: int @param iL_step: initial alignment window shift (increase to speed up but loose precision) @type iL_step: int @return: rotation matrix, translation vector, TM-score @rtype: tuple """ from numpy import asarray, sum, dot, zeros, clip x, y = asarray(x), asarray(y) if not L: L = len(x) if not d0: d0 = _tm_d0(L) d0_search = clip(d0, 4.5, 8.0) best = None, None, 0.0 L_ini_min = min(L, L_ini_min) if L_ini_min else L L_ini = [L_ini_min] + list(filter(lambda x: x > L_ini_min, [L // (2 ** n_init) for n_init in range(6)])) # the outer two loops define a sliding window of different sizes for the # initial local alignment (disabled with L_ini_min=0) for L_init in L_ini: for iL in range(0, L - L_init + 1, min(L_init, iL_step)): mask = zeros(L, bool) mask[iL:iL + L_init] = True # refine mask until convergence, similar to fit_wellordered for i in range(20): R, t = fit_method(x[mask], y[mask]) d = distance(x, dot(y, R.T) + t) score = sum(1 / (1 + (d / d0) ** 2)) / L if score > best[-1]: best = R, t, score mask_prev = mask cutoff = d0_search + (-1 if i == 0 else 1) while True: mask = d < cutoff if sum(mask) >= 3 or 3 >= len(mask): break cutoff += 0.5 if (mask == mask_prev).all(): break return best def center_of_mass(x, m=None): """ Compute the mean of a set of (optionally weighted) points. @param x: array of rank (n,d) where n is the number of points and d the dimension @type x: numpy.array @param m: rank (n,) array of masses / weights @type m: numpy.array @return: center of mass @rtype: (d,) numpy.array """ if m is None: return x.mean(0) else: from numpy import dot return dot(m, x) / m.sum() def radius_of_gyration(x, m=None): """ Compute the radius of gyration of a set of (optionally weighted) points. @param x: array of rank (n,d) where n is the number of points and d the dimension @type x: numpy.array @param m: rank (n,) array of masses / weights @type m: numpy.array @return: center of mass @rtype: (d,) numpy.array """ from numpy import sqrt, dot x = x - center_of_mass(x, m) if m is None: return sqrt((x ** 2).sum() / len(x)) else: return sqrt(dot(m, (x ** 2).sum(1)) / m.sum()) def second_moments(x, m=None): """ Compute the tensor second moments of a set of (optionally weighted) points. @param x: array of rank (n,d) where n is the number of points and d the dimension @type x: numpy.array @param m: rank (n,) array of masses / weights @type m: numpy.array @return: second moments @rtype: (d,d) numpy.array """ from numpy import dot x = (x - center_of_mass(x, m)).T if m is not None: return dot(x * m, x.T) else: return dot(x, x.T) def inertia_tensor(x, m=None): """ Compute the inertia tensor of a set of (optionally weighted) points. @param x: array of rank (n,d) where n is the number of points and d the dimension @type x: numpy.array @param m: rank (n,) array of masses / weights @type m: numpy.array @return: inertia tensor @rtype: (d,d) numpy.array """ from numpy import dot, eye x = (x - center_of_mass(x, m)).T r2 = (x ** 2).sum(0) if m is not None: return eye(x.shape[0]) * dot(m, r2) - dot(x * m, x.T) else: return eye(x.shape[0]) * r2.sum() - dot(x, x.T) def find_pairs(cutoff, X, Y=None): """ Find pairs with euclidean distance below C{cutoff}. Either between C{X} and C{Y}, or within C{X} if C{Y} is C{None}. Uses a KDTree and thus is memory efficient and reasonable fast. @type cutoff: float @type X: (m,n) numpy.array @type Y: (k,n) numpy.array @return: set of index tuples @rtype: iterable """ try: from scipy.spatial import cKDTree as KDTree KDTree.query_pairs KDTree.query_ball_tree except (ImportError, AttributeError): from scipy.spatial import KDTree tree = KDTree(X, len(X)) if Y is None: return tree.query_pairs(cutoff) other = KDTree(Y, len(Y)) contacts = tree.query_ball_tree(other, cutoff) return ((i, j) for (i, js) in enumerate(contacts) for j in js) def distance_matrix(X, Y=None): """ Calculates a matrix of pairwise distances @param X: m x n input vector @type X: numpy array @param Y: k x n input vector or None, which defaults to Y=X @type Y: numpy array @return: m x k distance matrix @rtype: numpy array """ from numpy import add, clip, sqrt, dot, transpose, sum if Y is None: Y = X if X.ndim < 2: X = X.reshape((1, -1)) if Y.ndim < 2: Y = Y.reshape((1, -1)) C = dot(X, transpose(Y)) S = add.outer(sum(X ** 2, 1), sum(Y ** 2, 1)) return sqrt(clip(S - 2 * C, 0., 1e300)) def distance_sq(X, Y): """ Squared distance between C{X} and C{Y} along the last axis. For details, see L{distance}. @return: scalar or array of length m @rtype: (m,) numpy.array """ return ((numpy.asarray(X) - Y) ** 2).sum(-1) def distance(X, Y): """ Distance between C{X} and C{Y} along the last axis. @param X: m x n input vector @type X: numpy array @param Y: m x n input vector @type Y: numpy array @return: scalar or array of length m @rtype: (m,) numpy.array """ return distance_sq(X, Y) ** 0.5 def average_structure(X): """ Calculate an average structure from an ensemble of structures (i.e. X is a rank-3 tensor: X[i] is a (N,3) configuration matrix). @param X: m x n x 3 input vector @type X: numpy array @return: average structure @rtype: (n,3) numpy.array """ from numpy.linalg import eigh B = csb.numeric.gower_matrix(X) v, U = eigh(B) if numpy.iscomplex(v).any(): v = v.real if numpy.iscomplex(U).any(): U = U.real indices = numpy.argsort(v)[-3:] v = numpy.take(v, indices, 0) U = numpy.take(U, indices, 1) x = U * numpy.sqrt(v) i = 0 while is_mirror_image(x, X[0]) and i < 2: x[:, i] *= -1 i += 1 return x def is_mirror_image(X, Y): """ Check if two configurations X and Y are mirror images (i.e. their optimal superposition involves a reflection). @param X: n x 3 input vector @type X: numpy array @param Y: n x 3 input vector @type Y: numpy array @rtype: bool """ from numpy.linalg import det, svd ## center configurations X = X - numpy.mean(X, 0) Y = Y - numpy.mean(Y, 0) ## SVD of correlation matrix V, L, U = svd(numpy.dot(numpy.transpose(X), Y)) #@UnusedVariable R = numpy.dot(V, U) return det(R) < 0 def deg(x): """ Convert an array of torsion angles in radians to torsion degrees ranging from -180 to 180. @param x: array of angles @type x: numpy array @rtype: numpy array """ from csb.bio.structure import TorsionAngles func = numpy.vectorize(TorsionAngles.deg) return func(x) def rad(x): """ Convert an array of torsion angles in torsion degrees to radians. @param x: array of angles @type x: numpy array @rtype: numpy array """ from csb.bio.structure import TorsionAngles func = numpy.vectorize(TorsionAngles.rad) return func(x) # vi:expandtab:smarttab:sw=4 python-csb-1.2.3+dfsg.orig/csb/bio/sequence/0000755000000000000000000000000012300362004017275 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/bio/sequence/alignment.py0000666000000000000000000005520612266476572021674 0ustar rootroot""" Collection of sequence alignment algorithms. @note: The classes in this module have been optimized for performance. Think twice before switching a field to a generally nicer property access, because it turns out that these things often add significant constants to the running time of a dynamic programming algorithm. """ from csb.bio.sequence import AbstractSequence, SequenceAlignment, RichSequence, ResidueInfo from abc import ABCMeta, abstractmethod class ResidueNotFoundError(KeyError): pass class AbstractScoringMatrix(object): """ Defines a pairwise sequence alignment scoring function. """ __metaclass__ = ABCMeta @abstractmethod def score(self, x, y): """ Return the pairwise score of residues C{x} and C{y}. C{x} and C{y} must be comparable (e.g. implement __eq__ and __hash__). @param x: first residue @type x: object @param y: second residue @type y: object @rtype: float @raise ResidueNotFoundError: if C{x} or C{y} cannot be handled by this scoring matrix """ pass class IdentityMatrix(AbstractScoringMatrix): """ Simple identity-based scoring matrix. @param match: score for a match @type match: float @param mismatch: score for a mismatch @type mismatch: float """ def __init__(self, match=1, mismatch=-1): self._match = float(match) self._mismatch = float(mismatch) @property def match(self): """ Score for a match @rtype: float """ return self._match @property def mismatch(self): """ Score for a mismatch @rtype: float """ return self._mismatch def score(self, x, y): if x == y: return self._match else: return self._mismatch class SimilarityMatrix(AbstractScoringMatrix): """ Similarity scoring matrix. @param matrix: """ BLOSUM62 = { 'A': { 'A': 4.0, 'R':-1.0, 'N':-2.0, 'D':-2.0, 'C': 0.0, 'Q':-1.0, 'E':-1.0, 'G': 0.0, 'H':-2.0, 'I':-1.0, 'L':-1.0, 'K':-1.0, 'M':-1.0, 'F':-2.0, 'P':-1.0, 'S': 1.0, 'T': 0.0, 'W':-3.0, 'Y':-2.0, 'V': 0.0, 'B':-2.0, 'Z':-1.0, 'X': 0.0, '*':-4.0 }, 'R': { 'A':-1.0, 'R': 5.0, 'N': 0.0, 'D':-2.0, 'C':-3.0, 'Q': 1.0, 'E': 0.0, 'G':-2.0, 'H': 0.0, 'I':-3.0, 'L':-2.0, 'K': 2.0, 'M':-1.0, 'F':-3.0, 'P':-2.0, 'S':-1.0, 'T':-1.0, 'W':-3.0, 'Y':-2.0, 'V':-3.0, 'B':-1.0, 'Z': 0.0, 'X':-1.0, '*':-4.0 }, 'N': { 'A':-2.0, 'R': 0.0, 'N': 6.0, 'D': 1.0, 'C':-3.0, 'Q': 0.0, 'E': 0.0, 'G': 0.0, 'H': 1.0, 'I':-3.0, 'L':-3.0, 'K': 0.0, 'M':-2.0, 'F':-3.0, 'P':-2.0, 'S': 1.0, 'T': 0.0, 'W':-4.0, 'Y':-2.0, 'V':-3.0, 'B': 3.0, 'Z': 0.0, 'X':-1.0, '*':-4.0 }, 'D': { 'A':-2.0, 'R':-2.0, 'N': 1.0, 'D': 6.0, 'C':-3.0, 'Q': 0.0, 'E': 2.0, 'G':-1.0, 'H':-1.0, 'I':-3.0, 'L':-4.0, 'K':-1.0, 'M':-3.0, 'F':-3.0, 'P':-1.0, 'S': 0.0, 'T':-1.0, 'W':-4.0, 'Y':-3.0, 'V':-3.0, 'B': 4.0, 'Z': 1.0, 'X':-1.0, '*':-4.0 }, 'C': { 'A': 0.0, 'R':-3.0, 'N':-3.0, 'D':-3.0, 'C': 9.0, 'Q':-3.0, 'E':-4.0, 'G':-3.0, 'H':-3.0, 'I':-1.0, 'L':-1.0, 'K':-3.0, 'M':-1.0, 'F':-2.0, 'P':-3.0, 'S':-1.0, 'T':-1.0, 'W':-2.0, 'Y':-2.0, 'V':-1.0, 'B':-3.0, 'Z':-3.0, 'X':-2.0, '*':-4.0 }, 'Q': { 'A':-1.0, 'R': 1.0, 'N': 0.0, 'D': 0.0, 'C':-3.0, 'Q': 5.0, 'E': 2.0, 'G':-2.0, 'H': 0.0, 'I':-3.0, 'L':-2.0, 'K': 1.0, 'M': 0.0, 'F':-3.0, 'P':-1.0, 'S': 0.0, 'T':-1.0, 'W':-2.0, 'Y':-1.0, 'V':-2.0, 'B': 0.0, 'Z': 3.0, 'X':-1.0, '*':-4.0 }, 'E': { 'A':-1.0, 'R': 0.0, 'N': 0.0, 'D': 2.0, 'C':-4.0, 'Q': 2.0, 'E': 5.0, 'G':-2.0, 'H': 0.0, 'I':-3.0, 'L':-3.0, 'K': 1.0, 'M':-2.0, 'F':-3.0, 'P':-1.0, 'S': 0.0, 'T':-1.0, 'W':-3.0, 'Y':-2.0, 'V':-2.0, 'B': 1.0, 'Z': 4.0, 'X':-1.0, '*':-4.0 }, 'G': { 'A': 0.0, 'R':-2.0, 'N': 0.0, 'D':-1.0, 'C':-3.0, 'Q':-2.0, 'E':-2.0, 'G': 6.0, 'H':-2.0, 'I':-4.0, 'L':-4.0, 'K':-2.0, 'M':-3.0, 'F':-3.0, 'P':-2.0, 'S': 0.0, 'T':-2.0, 'W':-2.0, 'Y':-3.0, 'V':-3.0, 'B':-1.0, 'Z':-2.0, 'X':-1.0, '*':-4.0 }, 'H': { 'A':-2.0, 'R': 0.0, 'N': 1.0, 'D':-1.0, 'C':-3.0, 'Q': 0.0, 'E': 0.0, 'G':-2.0, 'H': 8.0, 'I':-3.0, 'L':-3.0, 'K':-1.0, 'M':-2.0, 'F':-1.0, 'P':-2.0, 'S':-1.0, 'T':-2.0, 'W':-2.0, 'Y': 2.0, 'V':-3.0, 'B': 0.0, 'Z': 0.0, 'X':-1.0, '*':-4.0 }, 'I': { 'A':-1.0, 'R':-3.0, 'N':-3.0, 'D':-3.0, 'C':-1.0, 'Q':-3.0, 'E':-3.0, 'G':-4.0, 'H':-3.0, 'I': 4.0, 'L': 2.0, 'K':-3.0, 'M': 1.0, 'F': 0.0, 'P':-3.0, 'S':-2.0, 'T':-1.0, 'W':-3.0, 'Y':-1.0, 'V': 3.0, 'B':-3.0, 'Z':-3.0, 'X':-1.0, '*':-4.0 }, 'L': { 'A':-1.0, 'R':-2.0, 'N':-3.0, 'D':-4.0, 'C':-1.0, 'Q':-2.0, 'E':-3.0, 'G':-4.0, 'H':-3.0, 'I': 2.0, 'L': 4.0, 'K':-2.0, 'M': 2.0, 'F': 0.0, 'P':-3.0, 'S':-2.0, 'T':-1.0, 'W':-2.0, 'Y':-1.0, 'V': 1.0, 'B':-4.0, 'Z':-3.0, 'X':-1.0, '*':-4.0 }, 'K': { 'A':-1.0, 'R': 2.0, 'N': 0.0, 'D':-1.0, 'C':-3.0, 'Q': 1.0, 'E': 1.0, 'G':-2.0, 'H':-1.0, 'I':-3.0, 'L':-2.0, 'K': 5.0, 'M':-1.0, 'F':-3.0, 'P':-1.0, 'S': 0.0, 'T':-1.0, 'W':-3.0, 'Y':-2.0, 'V':-2.0, 'B': 0.0, 'Z': 1.0, 'X':-1.0, '*':-4.0 }, 'M': { 'A':-1.0, 'R':-1.0, 'N':-2.0, 'D':-3.0, 'C':-1.0, 'Q': 0.0, 'E':-2.0, 'G':-3.0, 'H':-2.0, 'I': 1.0, 'L': 2.0, 'K':-1.0, 'M': 5.0, 'F': 0.0, 'P':-2.0, 'S':-1.0, 'T':-1.0, 'W':-1.0, 'Y':-1.0, 'V': 1.0, 'B':-3.0, 'Z':-1.0, 'X':-1.0, '*':-4.0 }, 'F': { 'A':-2.0, 'R':-3.0, 'N':-3.0, 'D':-3.0, 'C':-2.0, 'Q':-3.0, 'E':-3.0, 'G':-3.0, 'H':-1.0, 'I': 0.0, 'L': 0.0, 'K':-3.0, 'M': 0.0, 'F': 6.0, 'P':-4.0, 'S':-2.0, 'T':-2.0, 'W': 1.0, 'Y': 3.0, 'V':-1.0, 'B':-3.0, 'Z':-3.0, 'X':-1.0, '*':-4.0 }, 'P': { 'A':-1.0, 'R':-2.0, 'N':-2.0, 'D':-1.0, 'C':-3.0, 'Q':-1.0, 'E':-1.0, 'G':-2.0, 'H':-2.0, 'I':-3.0, 'L':-3.0, 'K':-1.0, 'M':-2.0, 'F':-4.0, 'P': 7.0, 'S':-1.0, 'T':-1.0, 'W':-4.0, 'Y':-3.0, 'V':-2.0, 'B':-2.0, 'Z':-1.0, 'X':-2.0, '*':-4.0 }, 'S': { 'A': 1.0, 'R':-1.0, 'N': 1.0, 'D': 0.0, 'C':-1.0, 'Q': 0.0, 'E': 0.0, 'G': 0.0, 'H':-1.0, 'I':-2.0, 'L':-2.0, 'K': 0.0, 'M':-1.0, 'F':-2.0, 'P':-1.0, 'S': 4.0, 'T': 1.0, 'W':-3.0, 'Y':-2.0, 'V':-2.0, 'B': 0.0, 'Z': 0.0, 'X': 0.0, '*':-4.0 }, 'T': { 'A': 0.0, 'R':-1.0, 'N': 0.0, 'D':-1.0, 'C':-1.0, 'Q':-1.0, 'E':-1.0, 'G':-2.0, 'H':-2.0, 'I':-1.0, 'L':-1.0, 'K':-1.0, 'M':-1.0, 'F':-2.0, 'P':-1.0, 'S': 1.0, 'T': 5.0, 'W':-2.0, 'Y':-2.0, 'V': 0.0, 'B':-1.0, 'Z':-1.0, 'X': 0.0, '*':-4.0 }, 'W': { 'A':-3.0, 'R':-3.0, 'N':-4.0, 'D':-4.0, 'C':-2.0, 'Q':-2.0, 'E':-3.0, 'G':-2.0, 'H':-2.0, 'I':-3.0, 'L':-2.0, 'K':-3.0, 'M':-1.0, 'F': 1.0, 'P':-4.0, 'S':-3.0, 'T':-2.0, 'W': 11.0,'Y': 2.0, 'V':-3.0, 'B':-4.0, 'Z':-3.0, 'X':-2.0, '*':-4.0 }, 'Y': { 'A':-2.0, 'R':-2.0, 'N':-2.0, 'D':-3.0, 'C':-2.0, 'Q':-1.0, 'E':-2.0, 'G':-3.0, 'H': 2.0, 'I':-1.0, 'L':-1.0, 'K':-2.0, 'M':-1.0, 'F': 3.0, 'P':-3.0, 'S':-2.0, 'T':-2.0, 'W': 2.0, 'Y': 7.0, 'V':-1.0, 'B':-3.0, 'Z':-2.0, 'X':-1.0, '*':-4.0 }, 'V': { 'A': 0.0, 'R':-3.0, 'N':-3.0, 'D':-3.0, 'C':-1.0, 'Q':-2.0, 'E':-2.0, 'G':-3.0, 'H':-3.0, 'I': 3.0, 'L': 1.0, 'K':-2.0, 'M': 1.0, 'F':-1.0, 'P':-2.0, 'S':-2.0, 'T': 0.0, 'W':-3.0, 'Y':-1.0, 'V': 4.0, 'B':-3.0, 'Z':-2.0, 'X':-1.0, '*':-4.0 }, 'B': { 'A':-2.0, 'R':-1.0, 'N': 3.0, 'D': 4.0, 'C':-3.0, 'Q': 0.0, 'E': 1.0, 'G':-1.0, 'H': 0.0, 'I':-3.0, 'L':-4.0, 'K': 0.0, 'M':-3.0, 'F':-3.0, 'P':-2.0, 'S': 0.0, 'T':-1.0, 'W':-4.0, 'Y':-3.0, 'V':-3.0, 'B': 4.0, 'Z': 1.0, 'X':-1.0, '*':-4.0 }, 'Z': { 'A':-1.0, 'R': 0.0, 'N': 0.0, 'D': 1.0, 'C':-3.0, 'Q': 3.0, 'E': 4.0, 'G':-2.0, 'H': 0.0, 'I':-3.0, 'L':-3.0, 'K': 1.0, 'M':-1.0, 'F':-3.0, 'P':-1.0, 'S': 0.0, 'T':-1.0, 'W':-3.0, 'Y':-2.0, 'V':-2.0, 'B': 1.0, 'Z': 4.0, 'X':-1.0, '*':-4.0 }, 'X': { 'A': 0.0, 'R':-1.0, 'N':-1.0, 'D':-1.0, 'C':-2.0, 'Q':-1.0, 'E':-1.0, 'G':-1.0, 'H':-1.0, 'I':-1.0, 'L':-1.0, 'K':-1.0, 'M':-1.0, 'F':-1.0, 'P':-2.0, 'S': 0.0, 'T': 0.0, 'W':-2.0, 'Y':-1.0, 'V':-1.0, 'B':-1.0, 'Z':-1.0, 'X':-1.0, '*':-4.0 }, '*': { 'A':-4.0, 'R':-4.0, 'N':-4.0, 'D':-4.0, 'C':-4.0, 'Q':-4.0, 'E':-4.0, 'G':-4.0, 'H':-4.0, 'I':-4.0, 'L':-4.0, 'K':-4.0, 'M':-4.0, 'F':-4.0, 'P':-4.0, 'S':-4.0, 'T':-4.0, 'W':-4.0, 'Y':-4.0, 'V':-4.0, 'B':-4.0, 'Z':-4.0, 'X':-4.0, '*': 1.0 } } def __init__(self, matrix=BLOSUM62): self._matrix = matrix def score(self, x, y): try: return self._matrix[x][y] except KeyError as ke: raise ResidueNotFoundError(ke.message) @staticmethod def parse(string): """ Parse a standard scoring matrix file, where the first row and column are residue labels. @param string: scoring matrix string @type string: str @rtype: L{SimilarityMatrix} """ residues = {} matrix = {} for line in string.splitlines(): if not line.strip() or line.startswith("#"): continue if not residues: residues = line.split() else: items = line.split() if len(items) != len(residues) + 1: raise ValueError("{0} scoring columns expected".format(len(residues))) try: aa, scores = items[0], map(float, items[1:]) matrix[aa] = dict((residues[i], s) for i, s in enumerate(scores)) except (KeyError, ValueError): raise ValueError("Corrupt scoring matrix") return SimilarityMatrix(matrix) class AbstractAlignmentAlgorithm(object): """ Base class for all sequence alignment algorithms. This class was designed with simple sequence alignment algorithms in mind. Implementors have full control over the behavior of the scoring function and the dynamic programming matrix, but implementing things that require additional matrices (such as affine gap penalties) might be trickier. @param scoring: scoring matrix @type scoring: L{AbstractScoringMatrix} @param gap: simple gap penalty @type gap: float """ __metaclass__ = ABCMeta def __init__(self, scoring=IdentityMatrix(), gap=0): if not isinstance(scoring, AbstractScoringMatrix): raise TypeError(scoring) self._gap = float(gap) self._scoring = scoring @property def gap(self): """ Simple gap penalty @rtype: float """ return self._gap @property def scoring_matrix(self): """ Scoring matrix @rtype: L{AbstractScoringMatrix} """ return self._scoring def align(self, query, subject): """ Align two sequences and return the optimal alignment. @param query: first sequence @type query: L{AbstractSequence} @param subject: second sequence @type subject: L{AbstractSequence} @rtype: L{AlignmentResult} """ if query.length == 0 or subject.length == 0: raise ValueError("Can't align zero length sequence") # working with string sequences results in a massive speed-up qseq = ["*"] + self._sequence(query) sseq = ["*"] + self._sequence(subject) # 1. create a dynamic programming matrix matrix = [] rows, cols = len(query), len(subject) for i in range(rows + 1): matrix.append([]) for j in range(cols + 1): matrix[i].append(None) # 2. initialize the first row and column self._initialize(matrix) # fill for i in range(1, rows + 1): for j in range(1, cols + 1): score = self._score(qseq[i], sseq[j]) self._fill(matrix, i, j, score) # 3. compute alignment return self._traceback(matrix, query, subject) def _sequence(self, s): """ Extract and return the string sequence of {s}. @param s: sequence object @type s: L{AbstractSequence} @rtype: list of str """ return list(s.sequence) @abstractmethod def _initialize(self, matrix): """ Initialize (typically the first row and column) of the dynamic programming matrix. @param matrix: list (2D) @type matrix: list """ pass def _score(self, residue1, residue2): """ Retrieve the pairwise score of two residues using the current scoring matrix. @rtype: float """ return self._scoring.score(residue1, residue2) def _fill(self, matrix, i, j, score): """ Compute and set the best score that leads to cell i,j in the dynamic programming matrix: right, down or diagonal. See also L{AbstractAlignmentAlgorithm._max}. @param score: pairwise score at matrix[i][j] @type score: float @return: the best score @rtype: float """ match = matrix[i-1][j-1] + score insertion = matrix[i][j-1] + self._gap deletion = matrix[i-1][j] + self._gap best = self._max(match, insertion, deletion) matrix[i][j] = best return best @abstractmethod def _max(self, match, insertion, deletion): """ Choose the best score among all given possibilities: scores for match, insertion and deletion. This will determine the direction taken at each step while building the dynamic programming matrix (diagonal, down or right). This is an expected notable point of divergence for most sequence alignment algorithms. """ pass def _traceback(self, m, seq1, seq2): """ Trace back and return the optimal alignment. """ query = [] subject = [] # working with string sequences results in a massive speed-up qseq = ["*"] + self._sequence(seq1) sseq = ["*"] + self._sequence(seq2) i, j = self._terminus(m) qstart, start = i, j qend, end = i, j score = m[i][j] while self._expandable(m, i, j): if i > 0 and j > 0 and m[i][j] == (m[i-1][j-1] + self._score(qseq[i], sseq[j])): query.append(seq1.residues[i]) subject.append(seq2.residues[j]) qstart, start = i, j i, j = i - 1, j - 1 elif i > 0 and m[i][j] == (m[i-1][j] + self._gap): query.append(seq1.residues[i]) subject.append(ResidueInfo(-1, seq2.alphabet.GAP)) qstart = i i = i - 1 elif j > 0 and m[i][j] == (m[i][j-1] + self._gap): query.append(ResidueInfo(-1, seq1.alphabet.GAP)) subject.append(seq2.residues[j]) start = j j = j - 1 else: assert False query.reverse() subject.reverse() aligned_query = RichSequence(seq1.id, seq1.header, query, seq1.type) aligned_subject = RichSequence(seq2.id, seq2.header, subject, seq2.type) return AlignmentResult(score, aligned_query, aligned_subject, qstart, qend, start, end) @abstractmethod def _terminus(self, matrix): """ Find the coordinates of the optimal alignment's right endpoint in the dynamic programming matrix. This is the starting point of a traceback. @param matrix: the complete dynamic programming matrix @type matrix: 2D list @rtype: 2-tuple (i, j) """ pass @abstractmethod def _expandable(self, i, j): """ Return True if the traceback procedure must not terminate at position C{i,j} in the dynamic programming matrix. @rtype: bool """ pass class GlobalAlignmentAlgorithm(AbstractAlignmentAlgorithm): """ Needleman-Wunsch global sequence alignment. """ def __init__(self, scoring=IdentityMatrix(), gap=0): super(GlobalAlignmentAlgorithm, self).__init__(scoring, gap) def _initialize(self, matrix): for i in range(len(matrix)): matrix[i][0] = self._gap * i for j in range(len(matrix[0])): matrix[0][j] = self._gap * j def _max(self, match, insertion, deletion): return max(match, insertion, deletion) def _terminus(self, matrix): i = len(matrix) - 1 j = len(matrix[0]) - 1 return (i, j) def _expandable(self, matrix, i, j): return i > 0 or j > 0 class LocalAlignmentAlgorithm(AbstractAlignmentAlgorithm): """ Smith-Waterman local sequence alignment. """ START = 0 """ Score for initiation of a new local alignment """ def __init__(self, scoring=IdentityMatrix(), gap=-1): super(LocalAlignmentAlgorithm, self).__init__(scoring, gap) def _initialize(self, matrix): for i in range(len(matrix)): matrix[i][0] = LocalAlignmentAlgorithm.START for j in range(len(matrix[0])): matrix[0][j] = LocalAlignmentAlgorithm.START def _max(self, match, insertion, deletion): return max(match, insertion, deletion, LocalAlignmentAlgorithm.START) def _terminus(self, matrix): maxi, maxj = 0, 0 for i in range(len(matrix)): for j in range(len(matrix[i])): if matrix[i][j] > matrix[maxi][maxj]: maxi, maxj = i, j return (maxi, maxj) def _expandable(self, matrix, i, j): return matrix[i][j] != LocalAlignmentAlgorithm.START class AlignmentResult(object): """ Represents a pairwise sequence alignment result. @param score: raw alignment score @type score: float @param query: aligned query sequence (with gaps) @type query: L{AbstractSequence} @param subject: aligned subject sequence (with gaps) @type subject: L{AbstractSequence} @param qstart: query start position @type qstart: int @param qend: query end position @type qend: int @param start: subject start position @type start: int @param end: subject end position @type end: int """ def __init__(self, score, query, subject, qstart, qend, start, end): if not isinstance(query, AbstractSequence): raise TypeError(query) if not isinstance(subject, AbstractSequence): raise TypeError(query) if not (len(query) == len(subject)): raise ValueError("Corrupt alignment") self._score = float(score) self._query = query self._subject = subject self._qstart = int(qstart) self._qend = int(qend) self._start = int(start) self._end = int(end) self._identicals = 0 self._gaps = 0 self._length = 0 if query.length > 0 and subject.length > 0: if not 1 <= qstart <= qend: raise ValueError("Invalid query start/end positions") if not 1 <= start <= end: raise ValueError("Invalid subject start/end positions") qgap = query.alphabet.GAP sgap = subject.alphabet.GAP for q, s in zip(query, subject): if q.type == qgap or s.type == sgap: self._gaps += 1 elif q.type == s.type: self._identicals += 1 self._length = (self._gaps + (qend - qstart + 1) + (end - start + 1)) / 2 else: if (score + qstart + qend + start + end) != 0: raise ValueError("Corrupt alignment") self._length = 0 def __str__(self): string = "{0.qstart:5} {0.query.sequence:} {0.qend:<5}\n" string += "{0.start:5} {0.subject.sequence:} {0.end:<5}" return string.format(self) @property def is_empty(self): """ Return True if this is an empty alignment (i.e. no matches) @rtype: bool """ return self.length == 0 or self.gaps == self.length @property def score(self): """ Raw alignment score @rtype: float """ return self._score @property def query(self): """ Aligned query sequence (with gaps) @rtype: L{AbstractSequence} """ return self._query @property def subject(self): """ Aligned subject sequence (with gaps) @rtype: L{AbstractSequence} """ return self._subject @property def qstart(self): """ Query start position @rtype: int """ return self._qstart @property def qend(self): """ Query end position @rtype: int """ return self._qend @property def start(self): """ Subject start position @rtype: int """ return self._start @property def end(self): """ Subject end position @rtype: int """ return self._end @property def identicals(self): """ Number of identical residues @rtype: int """ return self._identicals @property def identity(self): """ Percentage of identical residues @rtype: int """ return float(self._identicals) / self._length @property def gaps(self): """ Total number of gaps (query + subject) @rtype: int """ return self._gaps @property def length(self): """ Alignment length (query + subject + gaps / 2) @rtype: int """ return self._length def alignment(self): """ @return: as a sequence alignment object @rtype: L{SequenceAlignment} """ return SequenceAlignment([self.query, self.subject]) python-csb-1.2.3+dfsg.orig/csb/bio/sequence/__init__.py0000666000000000000000000012153712266476572021456 0ustar rootroot""" Sequence and sequence alignment APIs. This module defines the base interfaces for biological sequences and alignments: L{AbstractSequence} and L{AbstractAlignment}. These are the central abstractions here. This module provides also a number of useful enumerations, like L{SequenceTypes} and L{SequenceAlphabets}. Sequences ========= L{AbstractSequence} has a number of implementations. These are of course interchangeable, but have different intents and may differ significantly in performance. The standard L{Sequence} implementation is what you are after if all you need is high performance and efficient storage (e.g. when you are parsing big files). L{Sequence} objects store their underlying sequences as strings. L{RichSequence}s on the other hand will store their residues as L{ResidueInfo} objects, which have the same basic interface as the L{csb.bio.structure.Residue} objects. This of course comes at the expense of degraded performance. A L{ChainSequence} is a special case of a rich sequence, whose residue objects are I{actually} real L{csb.bio.structure.Residue}s. Basic usage: >>> seq = RichSequence('id', 'desc', 'sequence', SequenceTypes.Protein) >>> seq.residues[1] >>> seq.dump(sys.stdout) >desc SEQUENCE See L{AbstractSequence} for details. Alignments ========== L{AbstractAlignment} defines a table-like interface to access the data in an alignment: >>> ali = SequenceAlignment.parse(">a\\nABC\\n>b\\nA-C") >>> ali[0, 0] # a new alignment, constructed from row #1, column #1 >>> ali[0, 1:3] # a new alignment, constructed from row #1, columns #2..#3 which is just a shorthand for using the standard 1-based interface: >>> ali.rows[1] # row #1 (first sequence) >>> ali.columns[1] (, ) # residues at column #1 See L{AbstractAlignment} for all details and more examples. There are a number of L{AbstractAlignment} implementations defined here. L{SequenceAlignment} is the default one, nothing surprising. L{A3MAlignment} is a more special one: the first sequence in the alignment is a master sequence. This alignment is usually used in the context of HHpred. More important is the L{StructureAlignment}, which is an alignment of L{csb.bio.structure.Chain} objects. The residues in every aligned sequence are really the L{csb.bio.structure.Residue} objects taken from those chains. """ import re import csb.core import csb.io from abc import ABCMeta, abstractmethod, abstractproperty class AlignmentFormats(csb.core.enum): """ Enumeration of multiple sequence alignment formats """ A3M='a3m'; FASTA='fa'; PIR='pir' class SequenceTypes(csb.core.enum): """ Enumeration of sequence types """ NucleicAcid='NA'; DNA='DNA'; RNA='RNA'; Protein='Protein'; Unknown='Unknown' class AlignmentTypes(csb.core.enum): """ Enumeration of alignment strategies """ Global='global'; Local='local' class NucleicAlphabet(csb.core.enum): """ Nucleic sequence alphabet """ Adenine='A'; Cytosine='C'; Guanine='G'; Thymine='T'; Uracil='U'; Purine='R'; Pyrimidine='Y'; Ketone='K'; Amino='M'; Strong='S'; Weak='W'; NotA='B'; NotC='D'; NotG='H'; NotT='V'; Any='N'; Masked='X'; GAP='-'; INSERTION='.'; class ProteinAlphabet(csb.core.enum): """ Protein sequence alphabet """ ALA='A'; ASX='B'; CYS='C'; ASP='D'; GLU='E'; PHE='F'; GLY='G'; HIS='H'; ILE='I'; LYS='K'; LEU='L'; MET='M'; ASN='N'; PYL='O'; PRO='P'; GLN='Q'; ARG='R'; SER='S'; THR='T'; SEC='U'; VAL='V'; TRP='W'; TYR='Y'; GLX='Z'; UNK='X'; GAP='-'; INSERTION='.'; STOP='*' class StdProteinAlphabet(csb.core.enum): """ Standard protein sequence alphabet """ ALA='A'; CYS='C'; ASP='D'; GLU='E'; PHE='F'; GLY='G'; HIS='H'; ILE='I'; LYS='K'; LEU='L'; MET='M'; ASN='N'; PRO='P'; GLN='Q'; ARG='R'; SER='S'; THR='T'; VAL='V'; TRP='W'; TYR='Y' class UnknownAlphabet(csb.core.enum): """ Unknown sequence alphabet """ UNK='X'; GAP='-'; INSERTION='.' class SequenceAlphabets(object): """ Sequence alphabet enumerations. @note: This class is kept for backwards compatibility. The individual alphabet classes must be defined in the top level namespace, otherwise the new enum types cannot be pickled properly. """ Nucleic = NucleicAlphabet Protein = ProteinAlphabet StdProtein = StdProteinAlphabet Unknown = UnknownAlphabet MAP = { SequenceTypes.Protein: ProteinAlphabet, SequenceTypes.NucleicAcid: NucleicAlphabet, SequenceTypes.DNA: NucleicAlphabet, SequenceTypes.RNA: NucleicAlphabet, SequenceTypes.Unknown: UnknownAlphabet } ALL_ALPHABETS = set([ProteinAlphabet, NucleicAlphabet, UnknownAlphabet]) assert set(MAP) == csb.core.Enum.members(SequenceTypes) @staticmethod def get(type): """ Get the alphabet corresponding to the specified sequence C{type} @param type: a member of L{SequenceTypes} @type type: L{csb.core.EnumItem} @rtype: L{csb.core.enum} """ return SequenceAlphabets.MAP[type] @staticmethod def contains(alphabet): """ Return True if C{alphabet} is a sequence alphabet @type alphabet: L{csb.core.enum} @rtype: bool """ return alphabet in SequenceAlphabets.ALL_ALPHABETS class SequenceError(ValueError): pass class PositionError(IndexError): def __init__(self, index=None, start=1, end=None): if end == 0: start = 0 self.index = index self.start = start self.end = end super(PositionError, self).__init__(index, start, end) def __str__(self): if self.index is not None: s = 'Position {0.index} is out of range [{0.start}, {0.end}]' else: s = 'Out of range [{0.start}, {0.end}]' return s.format(self) class SequencePositionError(PositionError): pass class ColumnPositionError(PositionError): pass class SequenceNotFoundError(KeyError): pass class DuplicateSequenceError(KeyError): pass class ResidueInfo(object): def __init__(self, rank, type): self._type = None self._rank = rank self.type = type @property def type(self): """ Residue type - a member of any sequence alphabet @rtype: enum item """ return self._type @type.setter def type(self, type): if not SequenceAlphabets.contains(type.enum): raise TypeError(type) self._type = type @property def rank(self): """ Residue position (1-based) @rtype: int """ return self._rank def __repr__(self): return '<{1} [{0.rank}]: {0.type!r}>'.format(self, self.__class__.__name__) class ColumnInfo(object): def __init__(self, column, id, rank, residue): self.column = column self.id = id self.rank = rank self.residue = residue def __repr__(self): return '<{0.__class__.__name__} {0.id} [{0.column}]: {0.residue.type!r}>'.format(self) class SequenceIndexer(object): def __init__(self, container): self._container = container def __getitem__(self, rank): if not 1 <= rank <= self._container.length: raise SequencePositionError(rank, 1, self._container.length) return self._container._get(rank) def __iter__(self): return iter(self._container) class UngappedSequenceIndexer(SequenceIndexer): def __getitem__(self, rank): try: return self._container._get_ungapped(rank) except SequencePositionError: raise SequencePositionError(rank, 1) def __iter__(self): for c in self._container: if c.residue.type not in (self._container.alphabet.GAP, self._container.alphabet.INSERTION): yield c.residue class ColumnIndexer(SequenceIndexer): def __getitem__(self, column): if not 1 <= column <= self._container.length: raise ColumnPositionError(column, 1, self._container.length) return self._container._get_column(column) class SequenceCollection(csb.core.ReadOnlyCollectionContainer): """ Represents a list of L{AbstractSequence}s. """ def __init__(self, sequences): super(SequenceCollection, self).__init__(items=sequences, type=AbstractSequence) def to_fasta(self, output_file): """ Dump the whole collection in mFASTA format. @param output_file: write the output to this file or stream @type output_file: str or stream """ from csb.bio.io.fasta import FASTAOutputBuilder with csb.io.EntryWriter(output_file, close=False) as out: builder = FASTAOutputBuilder(out.stream, headers=True) for s in self: builder.add_sequence(s) class AbstractSequence(object): """ Base abstract class for all Sequence objects. Provides 1-based access to the residues in the sequence via the sequence.residues property. The sequence object itself also behaves like a collection and provides 0-based access to its elements (residues). @param id: FASTA ID of this sequence (e.g. accession number) @type id: str @param header: FASTA sequence header @type header: str @param residues: sequence residues @type residues: str or collection of L{ResidueInfo} @param type: a L{SequenceTypes} member (defaults to protein) @type type: L{EnumItem} """ __metaclass__ = ABCMeta DELIMITER = '>' def __init__(self, id, header, residues, type=SequenceTypes.Unknown): self._id = None self._header = None self._residues = [] self._type = None self.id = id self.header = header self.type = type for residue in residues: self._add(residue) def __getitem__(self, spec): if isinstance(spec, slice): spec = SliceHelper(spec, 0, self.length) return self.subregion(spec.start + 1, spec.stop) else: if not 0 <= spec < self.length: raise IndexError(spec) return self._get(spec + 1) def __iter__(self): for index in range(self.length): yield self[index] @abstractmethod def _add(self, residue): """ Append a C{residue} to the sequence. This is a hook method invoked internally for each residue during object construction. By implementing this method, sub-classes define how residues are attached to the sequence object. """ pass @abstractmethod def _get(self, rank): """ Retrieve the sequence residue at the specified position (1-based, positive). This is a hook method which defines the actual behavior of the sequence residue indexer. @rtype: L{ResidueInfo} @raise SequencePositionError: when the supplied rank is out of range """ pass def _factory(self, *a, **k): """ Return a new sequence of the current L{AbstractSequence} sub-class. """ return self.__class__(*a, **k) def strip(self): """ Remove all gaps and insertions from the sequence. @return: a new sequence instance, containing no gaps @rtype: L{AbstractSequence} """ residues = [r for r in self._residues if r.type not in (self.alphabet.GAP, self.alphabet.INSERTION)] return self._factory(self.id, self.header, residues, self.type) def subregion(self, start, end): """ Extract a subsequence, defined by [start, end]. The start and end positions are 1-based, inclusive. @param start: start position @type start: int @param end: end position @type end: int @return: a new sequence @rtype: L{AbstractSequence} @raise SequencePositionError: if start/end positions are out of range """ positions = range(start, end + 1) return self.extract(positions) def extract(self, positions): """ Extract a subsequence, defined by a list of 1-based positions. @param positions: positions to extract @type positions: tuple of int @return: a new sequence @rtype: L{AbstractSequence} @raise SequencePositionError: if any position is out of range """ end = self.length residues = [] for rank in sorted(set(positions)): if 1 <= rank <= end: residues.append(self._get(rank)) else: raise SequencePositionError(rank, 1, end) return self._factory(self.id, self.header, residues, self.type) def dump(self, output_file): """ Dump the sequence in FASTA format. @param output_file: write the output to this file or stream @type output_file: str or stream """ from csb.bio.io.fasta import FASTAOutputBuilder with csb.io.EntryWriter(output_file, close=False) as out: FASTAOutputBuilder(out.stream, headers=True).add_sequence(self) @property def length(self): """ Number of residues @rtype: int """ return len(self._residues) @property def id(self): """ Sequence identifier @rtype: str """ return self._id @id.setter def id(self, value): if value is not None: value = str(value).strip() self._id = value @property def header(self): """ Sequence description @rtype: str """ return self._header @header.setter def header(self, value): if not value: value = 'sequence' else: value = value.strip().lstrip(AbstractSequence.DELIMITER) self._header = value @property def type(self): """ Sequence type - a member of L{SequenceTypes} @rtype: enum item """ return self._type @type.setter def type(self, value): if isinstance(value, csb.core.string): value = csb.core.Enum.parse(SequenceTypes, value) if value.enum is not SequenceTypes: raise TypeError(value) self._type = value @property def sequence(self): """ The actual sequence @rtype: str """ return ''.join([str(r.type) for r in self._residues]) @property def alphabet(self): """ The sequence alphabet corresponding to the current sequence type @rtype: L{csb.core.enum} """ return SequenceAlphabets.get(self._type) @property def residues(self): """ Rank-based access to the underlying L{residues} @rtype: L{SequenceIndexer} """ return SequenceIndexer(self) def __len__(self): return self.length def __repr__(self): return '<{0.__class__.__name__}: {0.id}, {0.length} residues>'.format(self) def __str__(self): return '{0}{1.header}\n{1.sequence}'.format(AbstractSequence.DELIMITER, self) class Sequence(AbstractSequence): """ High-performance sequence object. The actual sequence is stored internally as a string. The indexer acts as a residue factory, which creates a new L{ResidueInfo} instance each time. @note: This class was created with parsing large volumes of data in mind. This comes at the expense of degraded performance of the sequence indexer. @param id: FASTA ID of this sequence (e.g. accession number) @type id: str @param header: FASTA sequence header @type header: str @param residues: sequence string @type residues: str @param type: a L{SequenceTypes} member (defaults to protein) @type type: L{EnumItem} """ def __init__(self, id, header, residues, type=SequenceTypes.Unknown): self._id = None self._header = None self._residues = '' self._type = None self.id = id self.header = header self.type = type self._append(residues) def _append(self, string): # this seems to be the fastest method for sanitization and storage self._residues += re.sub('([^\w\-\.])+', '', string) def _add(self, char): self._append(char) def _get(self, rank): type = csb.core.Enum.parse(self.alphabet, self._residues[rank - 1]) return ResidueInfo(rank, type) def strip(self): residues = self._residues.replace( str(self.alphabet.GAP), '').replace( str(self.alphabet.INSERTION), '') return self._factory(self.id, self.header, residues, self.type) def subregion(self, start, end): if not 1 <= start <= end <= self.length: raise SequencePositionError(None, 1, self.length) residues = self._residues[start - 1 : end] return self._factory(self.id, self.header, residues, self.type) def extract(self, positions): end = self.length residues = [] for rank in sorted(set(positions)): if 1 <= rank <= end: residues.append(self._residues[rank - 1]) else: raise SequencePositionError(rank, 1, end) return self._factory(self.id, self.header, ''.join(residues), self.type) @property def sequence(self): return self._residues class RichSequence(AbstractSequence): """ Sequence implementation, which converts the sequence into a list of L{ResidueInfo} objects. See L{AbstractSequence} for details. """ def _add(self, residue): if hasattr(residue, 'rank') and hasattr(residue, 'type'): self._residues.append(residue) else: if residue.isalpha() or residue in (self.alphabet.GAP, self.alphabet.INSERTION): type = csb.core.Enum.parse(self.alphabet, residue) rank = len(self._residues) + 1 self._residues.append(ResidueInfo(rank, type)) def _get(self, rank): return self._residues[rank - 1] @staticmethod def create(sequence): """ Create a new L{RichSequence} from existing L{AbstractSequence}. @type sequence: L{AbstractSequence} @rtype: L{RichSequence} """ return RichSequence( sequence.id, sequence.header, sequence.sequence, sequence.type) class ChainSequence(AbstractSequence): """ Sequence view for L{csb.bio.structure.Chain} objects. See L{AbstractSequence} for details. """ def _add(self, residue): if not (hasattr(residue, 'rank') and hasattr(residue, 'type')): raise TypeError(residue) else: self._residues.append(residue) def _get(self, rank): return self._residues[rank - 1] @staticmethod def create(chain): """ Create a new L{ChainSequence} from existing L{Chain} instance. @type chain: L{csb.bio.structure.Chain} @rtype: L{ChainSequence} """ return ChainSequence( chain.entry_id, chain.header, chain.residues, chain.type) class SequenceAdapter(object): """ Base wrapper class for L{AbstractSequence} objects. Needs to be sub-classed (does not do anything special on its own). @param sequence: adaptee @type sequence: L{AbstractSequence} """ def __init__(self, sequence): if not isinstance(sequence, AbstractSequence): raise TypeError(sequence) self._subject = sequence def __getitem__(self, i): return self._subject[i] def __iter__(self): return iter(self._subject) def __repr__(self): return '<{0.__class__.__name__}: {0.id}, {0.length}>'.format(self) def __str__(self): return str(self._subject) def _add(self): raise NotImplementedError() def _get(self, rank): return self._subject._get(rank) def _factory(self, *a, **k): return self.__class__(self._subject._factory(*a, **k)) def strip(self): return self._subject.strip() def subregion(self, start, end): return self._subject.subregion(start, end) def extract(self, positions): return self._subject.extract(positions) @property def id(self): return self._subject.id @property def length(self): return self._subject.length @property def type(self): return self._subject.type @property def header(self): return self._subject.header @property def sequence(self): return self._subject.sequence @property def alphabet(self): return self._subject.alphabet class AlignedSequenceAdapter(SequenceAdapter): """ Adapter, which wraps a gapped L{AbstractSequence} object and makes it compatible with the MSA row/entry interface, expected by L{AbstractAlignment}. The C{adapter.residues} property operates with an L{UngappedSequenceIndexer}, which provides a gap-free view of the underlying sequence. The C{adapter.columns} property operates with a standard L{ColumnIndexer}, the same indexer which is used to provide the column view in multiple alignments. Adapted sequences therefore act as alignment rows and allow for MSA-column-oriented indexing. @param sequence: adaptee @type sequence: L{AbstractSequence} """ def __init__(self, sequence): super(AlignedSequenceAdapter, self).__init__(sequence) self._fmap = {} self._rmap = {} rank = 0 for column, residue in enumerate(sequence, start=1): if residue.type not in (self.alphabet.GAP, self.alphabet.INSERTION): rank += 1 self._fmap[column] = rank self._rmap[rank] = column else: self._fmap[column] = None def __getitem__(self, index): if not 0 <= index < self.length: raise IndexError(index) return self._get_column(index + 1) def __iter__(self): for c in sorted(self._fmap): yield self._get_column(c) @property def columns(self): """ Provides 1-based access to the respective columns in the MSA. @rtype: L{ColumnIndexer} """ return ColumnIndexer(self) @property def residues(self): """ Provides 1-based access to the residues of the unaligned (ungapped) sequence. @rtype: L{UngappedSequenceIndexer} """ return UngappedSequenceIndexer(self) def _get_column(self, column): return ColumnInfo( column, self.id, self._fmap[column], self._subject.residues[column]) def _get_ungapped(self, rank): return self._subject.residues[self._rmap[rank]] def map_residue(self, rank): """ Return the MSA column number corresponding to the specified ungapped sequence C{rank}. @param rank: 1-based residue rank @type rank: int @rtype: int """ return self._rmap[rank] def map_column(self, column): """ Return the ungapped sequence rank corresponding to the specified MSA C{column} number. @param column: 1-based alignment column number @type column: int @rtype: int """ return self._fmap[column] class SliceHelper(object): def __init__(self, slice, start=0, stop=0): s, e, t = slice.start, slice.stop, slice.step if s is None: s = start if e is None: e = stop if t is None: t = 1 for value in [s, e, t]: if value < 0: raise IndexError(value) self.start = s self.stop = e self.step = t class AlignmentRowsTable(csb.core.BaseDictionaryContainer): def __init__(self, container): super(AlignmentRowsTable, self).__init__() self._container = container self._map = {} def __getitem__(self, item): try: if isinstance(item, int): key = self._map[item] else: key = item return super(AlignmentRowsTable, self).__getitem__(key) except KeyError: raise SequenceNotFoundError(item) def _append(self, sequence): n = 0 sequence_id = sequence.id while sequence_id in self: n += 1 sequence_id = '{0}:A{1}'.format(sequence.id, n) super(AlignmentRowsTable, self)._append_item(sequence_id, sequence) self._map[self.length] = sequence_id def __iter__(self): for id in super(AlignmentRowsTable, self).__iter__(): yield self[id] class AbstractAlignment(object): """ Base class for all alignment objects. Provides 1-based access to the alignment.rows and alignment.columns. Alignment rows can also be accessed by sequence ID. In addition, all alignments support 0-based slicing: >>> alignment[rows, columns] AbstractAlignment (sub-alignment) where - C{rows} can be a slice, tuple of row indexes or tuple of sequence IDs - columns can be a slice or tuple of column indexes For example: >>> alignment[:, 2:] AbstractAlignment # all rows, columns [3, alignment.length] >>> alignment[(0, 'seqx'), (3, 5)] AbstractAlignment # rows #1 and 'seq3', columns #4 and #5 @param sequences: alignment entries (must have equal length) @type sequences: list of L{AbstractSequence}s @param strict: if True, raise {DuplicateSequenceError} when a duplicate ID is found (default=True) @type strict: bool @note: if C{strict} is False and there are C{sequences} with redundant identifiers, those sequences will be added to the C{rows} collection with :An suffix, where n is a serial number. Therefore, rows['ID'] will return only one sequence, the first sequence with id=ID. All remaining sequences can be retrieved with C{rows['ID:A1']}, {rows['ID:A2']}, etc. However, the sequence objects will remain intact, e.g. {rows['ID:A1'].id} still returns 'ID' and not 'ID:A1'. """ __metaclass__ = ABCMeta def __init__(self, sequences, strict=True): self._length = None self._msa = AlignmentRowsTable(self) self._colview = ColumnIndexer(self) self._map = {} self._strict = bool(strict) self._construct(sequences) def __getitem__(self, spec): # The following code can hardly get more readable than that, sorry. # Don't even think of modifying this before there is a 100% unit test coverage # 0. expand the input tuple: (rows/, columns/) => (rows, columns) if not isinstance(spec, tuple) or len(spec) not in (1, 2): raise TypeError('Invalid alignment slice expression') if len(spec) == 2: rowspec, colspec = spec else: rowspec, colspec = [spec, slice(None)] # 1. interpret the row slice: int, iter(int), iter(str) or slice(int) => list(int, 1-based) if isinstance(rowspec, slice): if isinstance(rowspec.start, csb.core.string) or isinstance(rowspec.stop, csb.core.string): raise TypeError("Invalid row slice: only indexes are supported") rowspec = SliceHelper(rowspec, 0, self.size) rows = range(rowspec.start + 1, rowspec.stop + 1) elif isinstance(rowspec, int): rows = [rowspec + 1] elif csb.core.iterable(rowspec): try: rows = [] for r in rowspec: if isinstance(r, int): rows.append(r + 1) else: rows.append(self._map[r]) except KeyError as ke: raise KeyError('No such Sequence ID: {0!s}'.format(ke)) else: raise TypeError('Unsupported row expression') # 2. interpret the column slice: int, iter(int) or slice(int) => list(int, 1-based) if isinstance(colspec, slice): colspec = SliceHelper(colspec, 0, self._length or 0) cols = range(colspec.start + 1, colspec.stop + 1) elif isinstance(colspec, int): cols = [colspec + 1] elif csb.core.iterable(colspec): try: cols = [ c + 1 for c in colspec ] except: raise TypeError('Unsupported column expression') else: raise TypeError('Unsupported column expression') # 3. some more checks if len(rows) == 0: raise ValueError("The expression returns zero rows") if len(cols) == 0: raise ValueError("The expression returns zero columns") # 4. we are done return self._extract(rows, cols) def _range(self, slice, start, end): s, e, t = slice.start, slice.end, slice.step if s is None: s = start if e is None: e = end if t is None: t = 1 return range(s, e, t) def __iter__(self): for cn in range(1, self.length + 1): yield self._get_column(cn) @abstractmethod def _construct(self, sequences): """ Hook method, called internally upon object construction. Subclasses define how the source alignment sequences are handled during alignment construction. @param sequences: alignment entries @type sequences: list of L{AbstractSequence}s """ pass def _initialize(self, rep_sequence): """ Hook method, which is used to initialize various alignment properties (such as length) from the first alignned sequence. """ if rep_sequence.length == 0: raise SequenceError("Sequence '{0}' is empty".format(rep_sequence.id)) assert self._length is None self._length = rep_sequence.length def _factory(self, *a, **k): """ Return a new sequence of the current L{AbstractAlignment} sub-class. """ return self.__class__(*a, **k) def add(self, sequence): """ Append a new sequence to the alignment. @type sequence: L{AbstractSequence} @raise SequenceError: if the new sequence is too short/long @raise DuplicateSequenceError: if a sequence with same ID already exists """ if self._msa.length == 0: self._initialize(sequence) if sequence.length != self._length: raise SequenceError('{0!r} is not of the expected length'.format(sequence)) if self._strict and sequence.id in self._msa: raise DuplicateSequenceError(sequence.id) self._msa._append(AlignedSequenceAdapter(sequence)) self._map[sequence.id] = self._msa.length @property def length(self): """ Number of columns in the alignment @rtype: int """ return self._length or 0 @property def size(self): """ Number of rows (sequences) in the alignment @rtype: int """ return self._msa.length @property def rows(self): """ 1-based access to the alignment entries (sequences) @rtype: L{AlignmentRowsTable} """ return self._msa @property def columns(self): """ 1-based access to the alignment columns @rtype: L{ColumnIndexer} """ return self._colview def gap_at(self, column): """ Return True of C{column} contains at least one gap. @param column: column number, 1-based @type column: int @rtype: bool """ for row in self._msa: if row.columns[column].residue.type == row.alphabet.GAP: return True return False def _get_column(self, column): return tuple(row._get_column(column) for row in self.rows) def _extract(self, rows, cols): rows = set(rows) cols = set(cols) if not 1 <= min(rows) <= max(rows) <= self.size: raise IndexError('Row specification out of range') if not 1 <= min(cols) <= max(cols) <= self.length: raise IndexError('Column specification out of range') sequences = [] for rn, row in enumerate(self.rows, start=1): if rn in rows: sequences.append(row.extract(cols)) return self._factory(sequences, strict=self._strict) def subregion(self, start, end): """ Extract a sub-alignment, ranging from C{start} to C{end} columns. @param start: starting column, 1-based @type start: int @param end: ending column, 1-based @type end: int @return: a new alignment of the current type @rtype: L{AbstractAlignment} @raise ColumnPositionError: if start/end is out of range """ if not 1 <= start <= end <= self.length: raise ColumnPositionError(None, 1, self.length) sequences = [] for row in self.rows: sequences.append(row.subregion(start, end)) return self._factory(sequences, strict=self._strict) def format(self, format=AlignmentFormats.FASTA, headers=True): """ Format the alignment as a string. @param format: alignment format type, member of L{AlignmentFormats} @type format: L{EnumItem} @param headers: if False, omit headers @type headers: bool @rtype: str """ from csb.bio.io.fasta import OutputBuilder temp = csb.io.MemoryStream() try: builder = OutputBuilder.create(format, temp, headers=headers) builder.add_alignment(self) return temp.getvalue() finally: temp.close() class SequenceAlignment(AbstractAlignment): """ Multiple sequence alignment. See L{AbstractAlignment} for details. """ def _construct(self, sequences): for sequence in sequences: self.add(sequence) @staticmethod def parse(string, strict=True): """ Create a new L{SequenceAlignment} from an mFASTA string. @param string: MSA-formatted string @type string: str @param strict: see L{AbstractAlignment} @type strict: bool @rtype: L{SequenceAlignment} """ from csb.bio.io.fasta import SequenceAlignmentReader return SequenceAlignmentReader(strict=strict).read_fasta(string) class StructureAlignment(AbstractAlignment): """ Multiple structure alignment. Similar to a L{SequenceAlignment}, but the alignment holds the actual L{csb.bio.structure.ProteinResidue} objects, taken from the corresponding source L{csb.bio.structure.Chain}s. See L{AbstractAlignment} for details. """ def _construct(self, sequences): for sequence in sequences: self.add(sequence) @staticmethod def parse(string, provider, id_factory=None, strict=True): """ Create a new L{StructureAlignment} from an mFASTA string. See L{csb.bio.io.fasta.StructureAlignmentFactory} for details. @param string: MSA-formatted string @type string: str @param provider: data source for all structures found in the alignment @type provider: L{csb.bio.io.wwpdb.StructureProvider} @param strict: see L{AbstractAlignment} @type strict: bool @param id_factory: callable factory, which transforms a sequence ID into a L{csb.bio.io.wwpdb.EntryID} object. By default this is L{csb.bio.io.wwpdb.EntryID.create}. @type id_factory: callable @rtype: L{StructureAlignment} """ from csb.bio.io.fasta import StructureAlignmentFactory factory = StructureAlignmentFactory( provider, id_factory=id_factory, strict=strict) return factory.make_alignment(string) class A3MAlignment(AbstractAlignment): """ A specific type of multiple alignment, which provides some operations relative to a master sequence (the first entry in the alignment). """ def __init__(self, sequences, strict=True): self._master = None self._matches = 0 self._insertions = set() super(A3MAlignment, self).__init__(sequences, strict=strict) def _initialize(self, rep_sequence): super(A3MAlignment, self)._initialize(rep_sequence) self._alphabet = rep_sequence.alphabet def _construct(self, sequences): for sequence in sequences: self.add(sequence) for rank, residue in enumerate(sequence, start=1): if residue.type == self._alphabet.INSERTION: self._insertions.add(rank) if self.size == 0: raise SequenceError("At least one sequence is required") self._master = list(self._msa)[0] self._matches = self._master.strip().length @property def master(self): """ The master sequence @rtype: L{AbstractSequence} """ return self._master def insertion_at(self, column): """ Return True of C{column} contains at least one insertion. @param column: column number, 1-based @type column: int @rtype: bool """ return column in self._insertions def hmm_subregion(self, match_start, match_end): """ Same as L{AbstractAlignment.subregion}, but start/end positions are ranks in the ungapped master sequence. """ if not 1 <= match_start <= match_end <= self.matches: raise ColumnPositionError(None, 1, self.matches) start = self._master.map_residue(match_start) end = self._master.map_residue(match_end) return self.subregion(start, end) def format(self, format=AlignmentFormats.A3M, headers=True): return super(A3MAlignment, self).format(format, headers) @property def matches(self): """ Number of match states (residues in the ungapped master). @rtype: int """ return self._matches @staticmethod def parse(string, strict=True): """ Create a new L{A3MAlignment} from an A3M string. @param string: MSA-formatted string @type string: str @param strict: see L{AbstractAlignment} @type strict: bool @rtype: L{A3MAlignment} """ from csb.bio.io.fasta import SequenceAlignmentReader return SequenceAlignmentReader(strict=strict).read_a3m(string) python-csb-1.2.3+dfsg.orig/csb/bio/io/0000755000000000000000000000000012300362004016074 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/bio/io/whatif.py0000666000000000000000000000436612266476572020000 0ustar rootroot""" Simple WhatIf/WhatCheck Summary parser """ import re import os import shutil from csb.io import Shell from csb.io import TempFolder class WhatCheckParser(object): """ Simple WhatIf/WhatCheck Summary parser """ def __init__(self, binary='DO_WHATCHECK.COM'): self.binary = binary def parse_summary(self, fn): """ @param fn: whatif pdbout.txt file to parse @type fn: str @return: A dict containing some of the WhatCheck results @rtype: a dict """ f_handler = open(os.path.expanduser(fn)) text = f_handler.read() info = dict() re_ramachandran = re.compile('Ramachandran\s*Z-score\s*:\s*([0-9.Ee-]+)') re_1st = re.compile('1st\s*generation\s*packing\s*quality\s*:\s*([0-9.Ee-]+)') re_2nd = re.compile('2nd\s*generation\s*packing\s*quality\s*:\s*([0-9.Ee-]+)') re_backbone = re.compile('Backbone\s*conformation\s*Z-score\s*:\s*([0-9.Ee-]+)') re_rotamer = re.compile('chi-1\S*chi-2\s*rotamer\s*normality\s*:\s*([0-9.Ee-]+)') info['rama_z_score'] = float(re_ramachandran.search(text).groups(0)[0]) info['bb_z_score'] = float(re_backbone.search(text).groups(0)[0]) info['1st_packing_z_score'] = float(re_1st.search(text).groups(0)[0]) info['2nd_packing_z_score'] = float(re_2nd.search(text).groups(0)[0]) info['rotamer_score'] = float(re_rotamer.search(text).groups(0)[0]) f_handler.close() return info parse = parse_summary def run(self, pdb_file): """ Runs WhatCheck for the given pdbfile and parses the output. Will fail if the WhatCheck binary is not in the path. @param pdb_file: file to parse @return: dict of parsed values """ wd = os.getcwd() base = os.path.basename(pdb_file) with TempFolder() as tmp: shutil.copy(os.path.expanduser(pdb_file), tmp.name) os.chdir(tmp.name) Shell.run('{0} {1}'.format(self.binary, os.path.join(tmp.name, base))) out = self.parse_summary(os.path.join(tmp.name, 'pdbout.txt')) os.chdir(wd) return out python-csb-1.2.3+dfsg.orig/csb/bio/io/vasco.py0000666000000000000000000000663612266476572017633 0ustar rootroot""" VASCO Chemical Shift format parser. """ import csb.core class ShiftInfo(object): def __init__(self, residue_id, amino_acid, nucleus, shift, element, secondary_structure): self.residue_id = residue_id self.nucleus = nucleus self.element = element self.amino_acid = amino_acid self.shift = shift self.secondary_structure = secondary_structure def __str__(self): return '{0.amino_acid} {0.nucleus} {0.shift}'.format(self) __repr__ = __str__ class ChemicalShiftContainer(csb.core.DictionaryContainer): def __init__(self, bmrb_id='', pdb_id='', sequence='', chain='', exptype=''): self.bmrb_id = bmrb_id self.pdb_id = pdb_id self.sequence = sequence self.chain = chain self.exptype = exptype super(ChemicalShiftContainer, self).__init__() class VascoStructureParser(object): """ Simple Vasco Parser """ def __init__(self): self._stream = None def parse(self, file_name, ignore_outliers=True): """ @param file_name: source file to parse @type file_name: str @return: a L{ChemicalShiftContainer} of L{ShiftInfo} objects @rtype: dict """ self._stream = open(file_name) shifts = self._parse_header() self._parse_shifts(shifts, ignore_outliers=ignore_outliers) self._stream.close() return shifts def _parse_header(self): bmrb_id = '' pdb_id = '' sequence = '' chain = '' exptype = '' self._stream.seek(0) while True: try: line = next(self._stream) except StopIteration : break if line.startswith('#'): if line[2:].startswith('BMRB ORIGIN'): bmrb_id = line[20:].strip() elif line[2:].startswith('PDB ORIGIN'): pdb_id = line[20:].strip() elif line[2:].startswith('SEQUENCE PDB'): sequence = line[20:].strip() chain = line[17] elif line[2:].startswith('PDB EXPTYPE'): exptype = line[20:].strip() else: break return ChemicalShiftContainer(bmrb_id, pdb_id, chain, sequence, exptype ) def _parse_shifts(self, data, ignore_outliers=True): while True: try: line = next(self._stream) except StopIteration: break if ignore_outliers and "Shift outlier" in line: continue chain_id = line[7] res_code = line[9:14].strip() res_label = line[16:19].strip() res_ss = line[21] nucleus_name = line[23:28].strip() nucleus_element = line[41] shift = float(line[43:52]) info = ShiftInfo(res_code, res_label, nucleus_name, shift, nucleus_element, res_ss) if not chain_id in data: data.append(chain_id, csb.core.OrderedDict()) if not res_code in data[chain_id]: data[chain_id][res_code] = {} data[chain_id][res_code][nucleus_name] = info python-csb-1.2.3+dfsg.orig/csb/bio/io/noe.py0000666000000000000000000002067112266476572017274 0ustar rootroot""" Simple XEASY and Sparky peak list parsers. """ from abc import ABCMeta, abstractmethod from csb.bio.nmr import NOESpectrum class PeakListFormatError(ValueError): pass class BasePeakListReader(object): __metaclass__ = ABCMeta @abstractmethod def read(self, table): """ Parse a peak list table. @param table: input peak list table @type table: str @rtype: L{NOESpectrum} """ pass def read_file(self, filename): """ Parse a peak list file. @param filename: input file name @type filename: str @rtype: L{NOESpectrum} """ with open(filename) as input: return self.read(input.read()) def read_all(self, filenames): """ Parse a list of peak list files and merge the resulting spectra. All spectra must have identical dimensions. @param filenames: input file names @type filenames: iterable of str @return: joint spectrum @rtype: L{NOESpectrum} """ spectra = [self.read_file(f) for f in filenames] return NOESpectrum.join(*spectra) class SparkyPeakListReader(BasePeakListReader): """ Sparky NOE peak list parser. @param elements: list of element names for each dimension @type elements: list of (str or L{EnumItem}) @param connected: list of covalently connected dimension indices in the format: [(i1,i2),...] @type connected: list of (int,int) tuples """ def __init__(self, elements, connected): self._elements = list(elements) self._connected = [(d1, d2) for d1, d2 in connected] if len(self._elements) < 1: raise ValueError("Can't parse a 0-dimensional peak list") def read(self, table): """ Parse a Sparky peak list table. @param table: input peak list @type table: str @rtype: L{NOESpectrum} """ offset = 0 spectrum = NOESpectrum(self._elements) for d1, d2 in self._connected: spectrum.connect(d1, d2) for l in table.splitlines(): if not l.strip() or ('w1' in l and 'w2' in l): if l.lstrip().lower().startswith('assignment'): offset = 1 continue line = l.split()[offset:] try: float(line[-1]) # last item may or may not be a comment except ValueError: if len(line) > 0: line.pop() items = list(map(float, line)) intensity = items[-1] dimensions = items[:-1] if len(dimensions) != len(self._elements): raise PeakListFormatError("Expected {0} dimensional spectrum, got {1}".format( len(self._elements), len(dimensions))) spectrum.add(intensity, dimensions) return spectrum class XeasyPeakListReader(BasePeakListReader): """ XEASY NOE peak list parser. """ def __init__(self): pass def read(self, table): """ Parse an XEASY peak list table. @param table: input peak list @type table: str @rtype: L{NOESpectrum} """ lines = table.splitlines() spectrum = self._read_header(lines) for l in lines: if not l.strip() or l.startswith('#'): continue parts = l.split()[1:] peak = parts[:spectrum.num_dimensions] height = parts[spectrum.num_dimensions + 2] intensity = float(height) dimensions = map(float, peak) spectrum.add(intensity, dimensions) return spectrum def _read_header(self, lines): num = 0 dim = {} el = {} el2 = {} connectivity = None for l in lines: if l.startswith('#'): if l[1:].lstrip().lower().startswith('number of dimensions'): num = int(l.split()[-1]) if l.startswith('#INAME'): parts = l.split()[1:] if len(parts) != 2: raise PeakListFormatError("Invalid Xeasy header") index = int(parts[0]) - 1 if index < 0: raise PeakListFormatError("Invalid Xeasy header: dimension index < 1") element = ''.join(i for i in parts[1] if i.isalpha()) el[parts[1]] = index el2[element] = index dim[index] = element if l.startswith('#CYANAFORMAT'): connectivity = l.split()[1] if len(dim) != num or num == 0: raise PeakListFormatError("Invalid Xeasy header") elements = tuple(dim[i] for i in sorted(dim)) spectrum = NOESpectrum(elements) if connectivity: # cyanaformat - explicitly defines connected dimensions: # upper case dimensions are connected, e.g. "#CYANAFORMAT hCH" => 2-3 if connectivity.upper() != ''.join(elements).upper(): raise ValueError("Invalid XEASY/CYANA header") for i1 in range(len(connectivity)): for i2 in range(len(connectivity)): e1, e2 = connectivity[i1], connectivity[i2] if i1 != i2 and e1.isupper() and e2.isupper(): spectrum.connect(i1, i2) else: # dimension labels starting with a number are connected, e.g. "1A B2 3C" => 1-3 if len(el) != num: raise PeakListFormatError("Invalid XEASY header") for e1 in el: for e2 in el: if e1 != e2: element1 = dim[el[e1]] element2 = dim[el[e2]] num1 = e1.replace(element1, '') num2 = e2.replace(element2, '') if e1.startswith(num1) and e2.startswith(num2): spectrum.connect(el[e1], el[e2]) return spectrum class XeasyFileBuilder(object): """ XEASY output format builder. @param stream: destination stream, were the output is written @type stream: file """ def __init__(self, stream): self._out = stream def add_spectrum(self, spectrum): self.add_header(spectrum) self.add_peaks(spectrum) def add_header(self, spectrum): """ Write the XEASY header. @param spectrum: NOE spectrum @type spectrum: L{NOESpectrum} """ self._out.write( '# Number of dimensions {0}\n'.format(spectrum.num_dimensions)) conn = '' for en, e in enumerate(spectrum.dimensions, start=1): element = repr(e).upper() self._out.write('#INAME {0} {1}{0}\n'.format(en, element)) if spectrum.has_connected_dimensions(en - 1): conn += element.upper() else: conn += element.lower() self._out.write( '#CYANAFORMAT {0}\n'.format(conn)) def add_peaks(self, spectrum): """ Write all peaks from C{spectrum}. @param spectrum: NOE spectrum @type spectrum: L{NOESpectrum} """ for pn, peak in enumerate(spectrum, start=1): self._out.write("{0:5} ".format(pn)) for dim in range(spectrum.num_dimensions): data = "{0:7.3f} ".format(peak.get(dim)) self._out.write(data) self._out.write("2 U ") self._out.write("{0:18e} ".format(peak.intensity)) self._out.write("0.00e+00 m 0 0 0 0 0\n") python-csb-1.2.3+dfsg.orig/csb/bio/io/dssp.py0000666000000000000000000000766412266476572017473 0ustar rootroot""" DSSP Parser """ import csb.core import csb.io from csb.bio.structure import SecStructures, UnknownSecStructureError class DSSPParseError(ValueError): pass class ResidueAssignmentInfo(object): def __init__(self, residue_id, accession, chain, secondary_structure, phi, psi): self.residue_id = residue_id self.accession = accession self.chain = chain self.secondary_structure = secondary_structure self.phi = phi self.psi = psi class DSSPParser(object): """ Simple DSSP Secondary Structure Parser. """ def parse(self, dssp_file): """ @param dssp_file: source DSSP file to parse @type dssp_file: str @return: a dictionary of L{ResidueAssignmentInfo} objects @rtype: dict """ data = {} start = False offset = 0 # assume old DSSP format for line in open(dssp_file): if not start: if line.startswith('HEADER'): accession = line[62:66].strip().lower() elif line.startswith(' # RESIDUE'): if len(line) >= 140: offset = 4 # the new DSSP format start = True else: if line[13] == '!': continue residue_id = line[6:11].strip() chain = line[11] try: ss = line[16].strip() if ss == '': ss = SecStructures.Gap else: ss = csb.core.Enum.parse(SecStructures, ss) except csb.core.EnumValueError as e: raise UnknownSecStructureError(str(e)) phi = float(line[104 + offset : 109 + offset]) psi = float(line[110 + offset : 115 + offset]) if chain not in data: data[chain] = {} data[chain][residue_id] = ResidueAssignmentInfo(residue_id, accession, chain, ss, phi, psi) return data class StrideParser(object): """ Simple STRIDE Secondary Structure Parser. """ def parse(self, stride_file): """ @param stride_file: source STRIDE file to parse @type stride_file: str @return: a dictionary of L{ResidueAssignmentInfo} objects @rtype: dict """ data = {} for line in open(stride_file): if line.startswith('ASG '): fields = line.split() residue_id = fields[3] chain = fields[2] accession = fields[-1].lower() try: ss = csb.core.Enum.parse(SecStructures, fields[5]) except csb.core.EnumValueError as e: raise UnknownSecStructureError(str(e)) phi = float(fields[7]) psi = float(fields[8]) if chain not in data: data[chain] = {} data[chain][residue_id] = ResidueAssignmentInfo(residue_id, accession, chain, ss, phi, psi) return data def get(accession, prefix='http://www.pdb.org/pdb/files/'): """ Download and parse a DSSP entry. @param accession: accession number of the entry @type accession: str @param prefix: download URL prefix @type prefix: str @return: see L{DSSPParser.parse} @rtype: dict """ dssp = csb.io.TempFile() browser = csb.io.urllib.urlopen(prefix + accession.lower() + '.dssp') dssp.write(browser.read().decode('utf-8')) dssp.flush() return DSSPParser().parse(dssp.name) python-csb-1.2.3+dfsg.orig/csb/bio/io/procheck.py0000666000000000000000000000575412266476572020316 0ustar rootroot""" Procheck parser """ import os import re import shutil from csb.io import Shell from csb.io import TempFolder class ProcheckParser(): """ Simple Prochceck Summary parser """ def __init__(self): self.binary = 'procheck.scr' self.acc = 2.0 def parse(self, fn): """ @param fn: source file to parse @type fn: str @return: dicttionary of parsed quality indicatiors """ info = dict() f_handler = open(os.path.expanduser(fn)) text = f_handler.read() input_file_name = re.compile('>>>-----.*?\n.*?\n\s*\|\s*(\S+)\s+') residues = re.compile('(\d+)\s*residues\s\|') ramachandran_plot = re.compile('Ramachandran\splot:\s*(\d+\.\d+)' + '%\s*core\s*(\d+\.\d+)%\s*allow\s*(\d+\.\d+)' + '%\s*gener\s*(\d+\.\d+)%\s*disall') labelled_all = re.compile('Ramachandrans:\s*(\d+)\s*.*?out\sof\s*(\d+)') labelled_chi = re.compile('Chi1-chi2\splots:\s*(\d+)\s*.*?out\sof\s*(\d+)') bad_contacts = re.compile('Bad\scontacts:\s*(\d+)') g_factors = re.compile('G-factors\s*Dihedrals:\s*([0-9-+.]+)' + '\s*Covalent:\s*([0-9-+.]+)\s*Overall:\s*([0-9-+.]+)') info['input_file'] = input_file_name.search(text).groups()[0] info['#residues'] = int(residues.search(text).groups()[0]) info['rama_core'], info['rama_allow'], info['rama_gener'], info['rama_disall'] = \ [float(g) for g in ramachandran_plot.search(text).groups()] info['g_dihedrals'], info['g_bond'], info['g_overall'] = \ [float(g) for g in g_factors.search(text).groups()] info['badContacts'] = int(bad_contacts.search(text).groups()[0]) info['labelledAll'] = float(labelled_all.search(text).groups()[0]) / \ float(labelled_all.search(text).groups()[1]) info['labelledChi'] = float(labelled_chi.search(text).groups()[0]) / \ float(labelled_chi.search(text).groups()[0]) f_handler.close() return info def run(self, pdb_file): """ Runs procheck for the given pdbfile and parses the output. Will fail if the procheck binary is not in the path. @param pdb_file: file to parse @return: dict of parsed values """ wd = os.getcwd() base = os.path.basename(pdb_file) with TempFolder() as tmp: shutil.copy(os.path.expanduser(pdb_file), tmp.name) os.chdir(tmp.name) Shell.run('{0} {1} {2}'.format(self.binary, os.path.join(tmp.name, base), self.acc)) summary = '.'.join([os.path.splitext(base)[0], 'sum']) out = self.parse(os.path.join(tmp.name, summary)) os.chdir(wd) return out python-csb-1.2.3+dfsg.orig/csb/bio/io/hhpred.py0000666000000000000000000010104012266476572017753 0ustar rootroot""" HHpred-related format parsers. This module defines two HHpred format parsers: L{HHProfileParser} and L{HHOutputParser}. The first one is used to read HMM (*.hhm) files: >>> HHProfileParser("profile.hhm", "profile.pdb").parse() # ProfileHMM object while the latter parses HHsearch results files (*.hhr): >>> HHOutputParser().parse_file("hits.hhr"): # collection of HHpredHit-s See L{ProfileHMM}, L{HHpredHitList} and L{HHpredHit} from L{csb.bio.hmm} for details. For text serialization of HMM profiles, see L{HHMFileBuilder} in this module. """ import os import re import csb.io import csb.bio.io import csb.bio.structure as structure from csb.core import Enum, CollectionIndexError, ItemNotFoundError from csb.bio.sequence import Sequence, ProteinAlphabet, A3MAlignment from csb.bio.hmm import State, Transition, ProfileHMM, HMMLayer, ProfileLength from csb.bio.hmm import HHpredHitList, HHpredHit, ScoreUnits, States, EVDParameters from csb.bio.hmm import StateNotFoundError, TransitionNotFoundError class HHProfileFormatError(ValueError): pass class StructureFormatError(HHProfileFormatError): pass class HHOutputFormatError(HHProfileFormatError): pass class HHProfileParser(object): """ A class that is HHpred HMM format aware. Produces a L{ProfileHMM} object representation of a given HHpred profile HMM. @param hhm_file: *.hhm file name to parse @type hhm_file: str @param pdb_file: an optional hhm structure file, containing the structural data, associated with the HMM. @type pdb_file: str @note: This is NOT a regular PDB file! It must be specifically formatted for use with HHpred. @raise IOError: if any of the files does not exist """ def __init__(self, hhm_file, pdb_file=None): if not os.path.exists(hhm_file): raise IOError("Could not read HHM file {0}".format(hhm_file)) if pdb_file: if not os.path.exists(pdb_file): raise IOError("Could not read structure file {0}".format(pdb_file)) self._file = hhm_file self._pdb = pdb_file self._properties = None self._sequences = None self._profile = None self._chopped = False self._chop() def format_structure(self, input_pdb, chain_id, output_file): """ Format input_pdb as an HHpred pre-parsed structure file for the current HMM. Formatting means: only chain_id left in the PDB file, residue sequence numbers strictly corresponding to the HMM states' ranks. @param input_pdb: source PDB file name @type input_pdb: str @param chain_id: source chain ID (which chain to pick from the structure) @type chain_id: str @param output_file: save the output PDB file here @type output_file: str @raise StructureFormatError: when the specified PDB chain does not correspond to the HMM. """ hmm = self.parse() s = csb.bio.io.StructureParser(input_pdb).parse_structure() chain = s.chains[chain_id] if chain.length != hmm.layers.length: raise StructureFormatError( "{0}: Incorrect number of residues".format(chain.entry_id)) for layer, residue in zip(hmm.layers, chain.residues): if residue.type == ProteinAlphabet.UNK: residue.type = layer.residue.type if residue.type != layer.residue.type: msg = "Expected residue of type {0} at position {1}" raise StructureFormatError(msg.format(layer.residue.type, layer.rank)) residue.id = str(residue.rank), '$' for residue in chain.residues: residue.id = str(residue.rank), None new_structure = structure.Structure(hmm.id) new_structure.chains.append(chain.clone()) new_structure.to_pdb(output_file) def parse(self, units=ScoreUnits.LogScales): """ Parse the HMM profile. @param units: also convert the profile score units to the specified L{csb.bio.hmm.ScoreUnits} kind @type units: L{csb.core.EnumItem} @return: a L{ProfileHMM} instance @rtype: L{ProfileHMM} @raise HHProfileFormatError: when the hhm file is invalid/corrupt """ assert self._chopped hmm = ProfileHMM(units=units, scale=-1000.0, logbase=2) if self._profile: self._parse_profile(hmm, units) else: raise HHProfileFormatError('Missing HMM profile table.') if self._properties: self._parse_properties(hmm) else: raise HHProfileFormatError('No profile properties found.') if self._sequences: self._parse_sequences(hmm) else: raise HHProfileFormatError('No profile MSA and secondary structure found.') if hmm.dssp: hmm._assign_secstructure() if self._pdb: self._parse_structure(hmm) return hmm def _chop(self): """ Chop the HHM file into pieces - HMM properties, secondary structure + MSA, HMM. """ try: with open(self._file, 'r') as f: pr = csb.io.EntryReader(f, 'HHsearch', 'SEQ') self._properties = pr.readall()[0].splitlines() with open(self._file, 'r') as f: sr = csb.io.EntryReader(f, '>', '#') self._sequences = sr.readall() with open(self._file, 'r') as f: hr = csb.io.EntryReader(f, '#', '//') self._profile = hr.readall()[0].splitlines() self._chopped = True except IndexError: raise HHProfileFormatError('Corrupt HHM file.') def _parse_properties(self, hmm): """ Parse the profile properties @param hmm: the hmm object being constructed @type hmm: L{ProfileHMM} @return: the updated hmm @rtype: hmm @raise NotImplementedError: if an unexpected data field is encountered """ assert self._chopped for line in self._properties: if line.startswith('NAME '): hmm.name = line[6:].strip() elif line.startswith('FAM '): hmm.family = line[6:].strip() elif line.startswith('LENG '): m = re.search('(\d+)\D+(\d+)', line).groups() m = tuple(map(int, m)) hmm.length = ProfileLength(m[0], m[1]) elif line.startswith('FILE '): hmm.id = line[6:].strip() elif line.startswith('HHsearch'): hmm.version = float(line[9:]) elif line.startswith('NEFF '): hmm.effective_matches = float(line[6:]) elif line.startswith('PCT '): if line[6:].strip().lower() == 'true': hmm.pseudocounts = True elif line.startswith('EVD '): lamda, mu = map(float, line[6:].split()) hmm.evd = EVDParameters(lamda, mu) elif line[:5] in ('COM ', 'DATE ', 'FILT '): pass else: raise NotImplementedError("Unexpected line: {0}.".format(line[0:5])) if not hmm.id and hmm.name: hmm.id = hmm.name.split()[0] return hmm def _parse_sequences(self, hmm): """ Parse secondary structure and multiple alignment sections. @param hmm: the hmm object being constructed @type hmm: L{ProfileHMM} @return: the updated hmm @rtype: hmm """ assert self._chopped psipred = None msa_entries = [] for entry in self._sequences: header_token = entry[:8] if header_token in ['>ss_dssp', '>sa_dssp', '>ss_pred', '>ss_conf', '>Consens']: lines = entry.strip().splitlines() seq = re.sub('\s+', '', ''.join(lines[1:])) if header_token == '>ss_dssp': hmm.dssp = structure.SecondaryStructure(seq) elif header_token == '>sa_dssp': hmm.dssp_solvent = seq elif header_token == '>ss_pred': psipred = seq elif header_token == '>ss_conf': conf = seq hmm.psipred = structure.SecondaryStructure(psipred, conf) elif header_token == '>Consens': hmm.consensus = Sequence('Consensus', 'Consensus', seq) else: msa_entries.append(entry) if msa_entries: msa = '\n'.join(msa_entries) hmm.alignment = A3MAlignment.parse(msa, strict=False) return hmm def _parse_profile(self, hmm, units=ScoreUnits.LogScales): """ Parse the HMM profile. @param hmm: the hmm object being constructed @type hmm: L{ProfileHMM} @return: the updated hmm @rtype: L{ProfileHMM} @raise NotImplementedError: when an unknown transition string is encountered """ assert self._chopped # 0. Prepare start and end states hmm.start = State(States.Start) hmm.end = State(States.End) residues = None background = {} tran_types = None tran_lines = [] start_probs = None lines = iter(self._profile) pattern = re.compile('^[A-Z\-]\s[0-9]+\s+') if units == ScoreUnits.LogScales: def parse_probability(v): if v.strip() == '*': return None else: return float(v) else: def parse_probability(v): if v.strip() == '*': return None else: return hmm._convert(units, float(v), hmm.scale, hmm.logbase) # 1. Create all layers (profile columns), create and attach their match states while True: try: line = next(lines) except StopIteration: break if line.startswith('NULL'): try: backprobs = tuple(map(parse_probability, line.split()[1:])) line = next(lines) residues = line.split()[1:] residues = [Enum.parse(ProteinAlphabet, aa) for aa in residues] for pos, aa in enumerate(residues): background[aa] = backprobs[pos] line = next(lines) tran_types = line.split() line = next(lines) start_probs = list(map(parse_probability, line.split())) except StopIteration: break elif re.match(pattern, line): emrow = line try: tran_lines.append(next(lines)) #junkrow = next(lines) except StopIteration: break emprobs = emrow.split() if len(emprobs) != 23: raise HHProfileFormatError( "Unexpected number of data fields: {0}".format(len(emprobs))) rank = int(emprobs[1]) residue = structure.ProteinResidue( rank=rank, type=emprobs[0], sequence_number=rank, insertion_code=None) if residue.type == ProteinAlphabet.GAP: raise HHProfileFormatError("Layer {0} can't be represented by a gap".format(rank)) new_layer = hmm.layers.append(HMMLayer(rank, residue)) if new_layer != rank: raise HHProfileFormatError('Layer {0} defined as {1}'.format(new_layer, rank)) match = State(States.Match, emit=Enum.members(ProteinAlphabet)) match.rank = rank match.background.set(background) for col, aa in enumerate(residues): prob = parse_probability(emprobs[col + 2]) match.emission.append(aa, prob) hmm.layers[new_layer].append(match) assert hmm.layers.last_index == match.rank # 2. Append starting transitions: S -> M[1] and optionally S -> D[1] and S -> I[0]. # States D[1] and I[0] will be created if needed # Note that [0] is not a real layer, I[0] is simply an insertion at the level of Start if len(hmm.layers) > 0: first_match = hmm.layers[hmm.layers.start_index] if start_probs[0] is None: raise HHProfileFormatError("Transition Start > Match[1] is undefined") start_tran = Transition(hmm.start, first_match[States.Match], start_probs[0]) hmm.start.transitions.append(start_tran) if start_probs[1] is not None and start_probs[3] is not None: # Start -> I[0] -> M[1] start_ins = State(States.Insertion, emit=Enum.members(ProteinAlphabet)) start_ins.rank = 0 start_ins.background.set(background) start_ins.emission = start_ins.background hmm.start_insertion = start_ins # Start -> I[0] hmm.start.transitions.append( Transition(hmm.start, hmm.start_insertion, start_probs[1])) # I[0] -> M[1] hmm.start_insertion.transitions.append( Transition(hmm.start_insertion, first_match[States.Match], start_probs[3])) # I[0] -> I[0] if start_probs[4]: hmm.start_insertion.transitions.append( Transition(hmm.start_insertion, hmm.start_insertion, start_probs[4])) if start_probs[2] is None and start_probs[6] is not None: # M->D is corrupt (*) at the Start layer, using D->D instead start_probs[2] = start_probs[6] if start_probs[2] is not None: # Start -> D[1] start_del = State(States.Deletion) start_del.rank = 1 hmm.layers[1].append(start_del) start_tran = Transition(hmm.start, first_match[States.Deletion], start_probs[2]) hmm.start.transitions.append(start_tran) else: start_tran = Transition(hmm.start, hmm.end, start_probs[0]) hmm.start.transitions.append(start_tran) # 3. Append remaining transitions. I and D states will be created on demand. for rank, fields in enumerate(tran_lines, start=hmm.layers.start_index): assert hmm.layers[rank][States.Match].rank == rank ofields = fields.split() fields = tuple(map(parse_probability, ofields)) # 3a. Parse all Neff values and create I[i] and D[i] states if NeffX[i] is not None for col, neff in enumerate(tran_types[7:10], start=7): if fields[col] is not None: neff_value = float(ofields[col]) / abs(hmm.scale) if neff == 'Neff': hmm.layers[rank].effective_matches = neff_value elif neff == 'Neff_I': hmm.layers[rank].effective_insertions = neff_value if States.Insertion not in hmm.layers[rank]: insertion = State(States.Insertion, emit=Enum.members(ProteinAlphabet)) insertion.background.set(background) insertion.emission.set(background) insertion.rank = rank hmm.layers[rank].append(insertion) elif neff == 'Neff_D': hmm.layers[rank].effective_deletions = neff_value if States.Deletion not in hmm.layers[rank] and neff_value > 0: deletion = State(States.Deletion) deletion.rank = rank hmm.layers[rank].append(deletion) # 3b. Starting from the first layer, parse all transitions and build the HMM graph stepwise for col, tran in enumerate(tran_types): probability = fields[col] if probability is not None: try: self._add_transition(hmm, rank, tran, probability) except (CollectionIndexError, ItemNotFoundError) as ex: msg = "Can't add transition {0} at {1}: {2.__class__.__name__}, {2!s}" raise HHProfileFormatError(msg.format(tran, rank, ex)) return hmm def _add_transition(self, hmm, rank, tran, probability): match = hmm.layers[rank][States.Match] nextmatch = None if rank < hmm.layers.last_index: nextmatch = hmm.layers[rank + 1][States.Match] else: nextmatch = hmm.end if tran == 'M->M': transition = Transition(match, nextmatch, probability) match.transitions.append(transition) elif tran == 'M->I': insertion = hmm.layers[rank][States.Insertion] transition = Transition(match, insertion, probability) match.transitions.append(transition) elif tran == 'M->D': deletion = State(States.Deletion) deletion.rank = rank + 1 hmm.layers[rank + 1].append(deletion) transition = Transition(match, deletion, probability) match.transitions.append(transition) elif tran == 'I->M': insertion = hmm.layers[rank][States.Insertion] transition = Transition(insertion, nextmatch, probability) insertion.transitions.append(transition) elif tran == 'I->I': insertion = hmm.layers[rank][States.Insertion] selfloop = Transition(insertion, insertion, probability) insertion.transitions.append(selfloop) elif tran == 'D->M': deletion = hmm.layers[rank][States.Deletion] transition = Transition(deletion, nextmatch, probability) deletion.transitions.append(transition) elif tran == 'D->D': deletion = hmm.layers[rank][States.Deletion] if States.Deletion not in hmm.layers[rank + 1]: nextdeletion = State(States.Deletion) nextdeletion.rank = rank + 1 hmm.layers[rank + 1].append(nextdeletion) else: nextdeletion = hmm.layers[rank + 1][States.Deletion] assert match.transitions[States.Deletion].successor == nextdeletion transition = Transition(deletion, nextdeletion, probability) deletion.transitions.append(transition) else: if not tran.startswith('Neff'): raise NotImplementedError('Unknown transition: {0}'.format(tran)) def _parse_structure(self, hmm): """ Add structural information to an existing HMM. @param hmm: the hmm object being constructed @type hmm: L{ProfileHMM} @return: the updated hmm @rtype: L{ProfileHMM} @raise ValueError: if the structure file does not refer to the HMM @raise HHProfileFormatError: when a residue cannot be assigned to an HMM layer @raise NotImplementedError: when an unknown data field is encountered in the PDB file """ assert self._pdb s = csb.bio.io.StructureParser(self._pdb).parse_structure() if s.chains.length != 1: raise StructureFormatError("Must contain exactly one chain") if s.first_chain.length != hmm.layers.length: raise StructureFormatError("Incorrect number of residues") chain = s.first_chain chain.compute_torsion() for layer, residue in zip(hmm.layers, chain.residues): if residue.type != layer.residue.type: msg = "Expected residue of type {0} at position {1}" raise StructureFormatError(msg.format(layer.residue.type, layer.rank)) layer.residue.torsion = residue.torsion.copy() for atom in residue.items: atom._residue = None # atom.clone() is much, much slower layer.residue.atoms.append(atom) return hmm HHpredProfileParser = HHProfileParser class HHMFileBuilder(object): """ Builder for HHpred's hhm files. @param output: destination stream @type output: file """ def __init__(self, output): if not hasattr(output, 'write'): raise TypeError(output) self._out = output @property def output(self): """ Destination stream @rtype: stream """ return self._out def write(self, data): self._out.write(data) def writeline(self, data): self.write(data) self.write('\n') def add_hmm(self, hmm): """ Append a new HMM to the destination stream. @param hmm: profile HMM to serialize @type hmm: L{ProfileHMM} """ if hmm.score_units != ScoreUnits.LogScales: raise ValueError('Scores must be converted to LogScales first.') self.writeline('''HHsearch {0.version} NAME {0.name} FAM {0.family} LENG {0.length.matches} match states, {0.length.layers} columns in multiple alignment NEFF {0.effective_matches} PCT {0.pseudocounts}'''.format(hmm)) if hmm.evd: self.writeline('EVD {0.lamda} {0.mu}'.format(hmm.evd)) self.writeline('SEQ') if hmm.dssp: self.writeline('>ss_dssp') self.writeline(hmm.dssp.to_string()) if hmm.dssp_solvent: self.writeline('>sa_dssp') self.writeline(hmm.dssp_solvent) if hmm.psipred: self.writeline('>ss_pred') self.writeline(hmm.psipred.to_string()) self.writeline('>ss_conf') confidence = [''.join(map(str, m.score)) for m in hmm.psipred] self.writeline(''.join(confidence)) if hmm.alignment: if hmm.consensus: self.writeline(str(hmm.consensus)) self.writeline(hmm.alignment.format().rstrip('\r\n')) self.writeline('#') first_match = hmm.layers[1][States.Match] null = [int(first_match.background[aa]) for aa in sorted(map(str, first_match.background))] self.writeline('NULL {0}'.format('\t'.join(map(str, null)))) self.writeline('HMM {0}'.format( '\t'.join(sorted(map(str, first_match.emission))))) tran_types = 'M->M M->I M->D I->M I->I D->M D->D'.split() self.writeline(' {0}'.format( '\t'.join(tran_types + 'Neff Neff_I Neff_D'.split()))) self.write(" ") for tran_type in tran_types: source_statekind = Enum.parse(States, tran_type[0]) target_statekind = Enum.parse(States, tran_type[3]) if source_statekind == States.Match: try: self.write("{0:<7}\t".format( int(hmm.start.transitions[target_statekind].probability))) except TransitionNotFoundError: self.write("*\t") else: self.write("*\t") self.writeline('*\t' * 3) for layer in hmm.layers: self.write("{0} {1:<5}".format(layer.residue.type, layer.rank)) for aa in sorted(layer[States.Match].emission): emission = layer[States.Match].emission[aa] if emission is None: emission = '*' else: emission = int(emission) self.write("{0:<7}\t".format(emission)) self.writeline("{0}".format(layer.rank)) self.write(" ") for tran_type in tran_types: source_statekind = Enum.parse(States, tran_type[0]) target_statekind = Enum.parse(States, tran_type[3]) if target_statekind == States.Match and layer.rank == hmm.layers.last_index: target_statekind = States.End try: state = layer[source_statekind] self.write("{0:<7}\t".format( int(state.transitions[target_statekind].probability))) except StateNotFoundError: self.write("*\t") for data in (layer.effective_matches, layer.effective_insertions, layer.effective_deletions): if data is None: data = '*' else: data = int(data * abs(hmm.scale)) self.write("{0:<7}\t".format(data)) self.writeline("\n") self.writeline('//') class HHOutputParser(object): """ Parser for HHsearch result (*.hhr) files. @param alignments: if set to False, the parser will skip the alignments section of the file @type alignments: bool """ def __init__(self, alignments=True): self._alignments = True self.alignments = alignments def __repr__(self): return "" @property def alignments(self): """ True if hit alignments will be parsed @rtype: bool """ return self._alignments @alignments.setter def alignments(self, value): self._alignments = bool(value) def parse_file(self, hhr_file, header_only=False): """ Parse all hits from this HHpred result file. @param hhr_file: input HHR file name @type hhr_file: str @return: parsed hits @rtype: HHpredHitList @raise HHOutputFormatError: if the hhr file is corrupt """ with open(os.path.expanduser(hhr_file)) as stream: return self._parse(stream, header_only) def parse_string(self, output, header_only=False): """ Get all hits from an C{output} string. @param output: HHpred standard output @type output: str @return: parsed hits @rtype: HHpredHitList @raise HHOutputFormatError: if the output is corrupt """ stream = csb.io.MemoryStream() stream.write(output) stream.seek(0) return self._parse(stream, header_only) def _parse(self, stream, header_only): qlen = None in_hits = False in_alis = False has_alis = False c_rank = 0 header = {} hits = {} alis = {} for line in stream: if not in_hits and not in_alis: if line.replace(' ', '').startswith('NoHitProbE-value'): in_hits = True continue elif line.strip() == '': continue else: # parse header data (stuff above the hits table) columns = line.strip().split(None, 1) if len(columns) == 2: identifier, data = columns if identifier in ('Query', 'Command'): data = data.strip() elif identifier == 'Neff': data = float(data) elif identifier in ('Searched_HMMs', 'Match_columns'): data = int(data) header[identifier] = data if identifier == 'Match_columns': qlen = data if in_hits and not header_only: if not line.strip(): # suboptimal way to handle block switch in_hits = False in_alis = True if self.alignments: continue else: break elif line.strip() == 'Done': in_hits = False in_alis = False break description = line[:34].split() rank = int(description[0]) id = description[1] pos = line[85:94].strip() start, end = map(int, pos.split('-')) qpos = line[75:84].strip() qstart, qend = map(int, qpos.split('-')) probability = float(line[35:40]) / 100.0 hit = HHpredHit(rank, id, start, end, qstart, qend, probability, qlen) hit.evalue = float(line[41:48]) hit.pvalue = float(line[49:56]) hit.score = float(line[57:63]) hit.ss_score = float(line[64:69]) hit.slength = int(line[94:].replace('(', '').replace(')', '')) hits[hit.rank] = hit alis[hit.rank] = {'q': [], 's': []} elif in_alis and not header_only: if line.startswith('Done'): in_alis = False break elif line.startswith('No '): c_rank = int(line[3:]) if c_rank not in hits: raise HHOutputFormatError('Alignment {0}. refers to a non-existing hit'.format(c_rank)) elif line.startswith('>'): hits[c_rank].name = line[1:].strip() elif line.startswith('Probab='): for pair in line.split(): key, value = pair.split('=') if key == 'Identities': hits[c_rank].identity = float( value.replace('%', '')) elif key == 'Similarity': hits[c_rank].similarity = float(value) elif key == 'Sum_probs': hits[c_rank].prob_sum = float(value) elif line.startswith('Q ') and not line[:11].rstrip() in ('Q Consensus', 'Q ss_pred','Q ss_conf', 'Q ss_dssp'): for residue in line[22:]: if residue.isspace() or residue.isdigit(): break else: alis[c_rank]['q'].append(residue) has_alis = True elif line.startswith('T ') and not line[:11].rstrip() in ('T Consensus', 'T ss_pred','T ss_conf', 'T ss_dssp'): for residue in line[22:]: if residue.isspace() or residue.isdigit(): break else: alis[c_rank]['s'].append(residue) if self.alignments and has_alis: for rank in alis: try: hits[rank].add_alignment(alis[rank]['q'], alis[rank]['s']) except (KeyError, ValueError) as er: raise HHOutputFormatError('Corrupt alignment at hit No {0}.\n {1}'.format(rank, er)) del alis hits = HHpredHitList(hits.values()) hits.sort() ## add data obtained from the header to the HHpredHitList for identifier, data in header.items(): if identifier == 'Query': hits.query_name = data elif identifier == 'Match_columns': hits.match_columns = data elif identifier == 'No_of_seqs': hits.no_of_seqs = data elif identifier == 'Neff': hits.neff = data elif identifier == 'Searched_HMMs': hits.searched_hmms = data elif identifier == 'Date': hits.date = data elif identifier == 'Command': hits.command = data return hits HHpredOutputParser = HHOutputParser python-csb-1.2.3+dfsg.orig/csb/bio/io/cs.py0000666000000000000000000001457712266476572017130 0ustar rootroot""" Simple NMR STAR chemical shift readers. """ from csb.bio.nmr import ChemShiftInfo class ChemShiftFormatError(ValueError): pass class ChemShiftReader(object): """ Simple NMR STAR v2 chemical shift reader. @note: This is not a full-fledged, semantic NMR STAR parser. It handles only the chemical shift table. """ FRAME = 'save_assigned_chemical_shifts' RANK = '_Residue_seq_code' RESIDUE = '_Residue_label' ATOM = '_Atom_name' ELEMENT = '_Atom_type' SHIFT = '_Chem_shift_value' @staticmethod def create(frame=FRAME, version=2): """ Parser factory: create a new parser, given a saveframe name and format verison. @param frame: name of the saveframe to read @type frame: str @param version: NMR STAR format version @type version: int @return: an instance of any L{ChemShiftReader} class @rtype: L{ChemShiftReader} """ if version == 3: return ChemShift3Reader(frame=frame) elif version == 2: return ChemShiftReader(frame=frame) else: raise ValueError('Unknown NMR-STAR version') @staticmethod def guess(file, frame=FRAME): """ Parser factory: try to guess the correct NMR STAR version from a given file and create an appropriate parser. @param file: NMR STAR path and file name @type file: str @param frame: name of the saveframe to read @type frame: str @return: an instance of any L{ChemShiftReader} class @rtype: L{ChemShiftReader} @raise ChemShiftFormatError: on failure to determine the NMR STAR version """ with open(file) as cs: content = cs.read() if not content.strip(): return ChemShiftReader.create() elif ChemShift3Reader.SHIFT3 in content: return ChemShiftReader.create(frame, version=3) elif ChemShiftReader.SHIFT in content: return ChemShiftReader.create(frame, version=2) else: raise ChemShiftFormatError("Can't guess NMR-STAR version") def __init__(self, frame=FRAME): self._frame = frame def read_file(self, filename): """ Parse the specified file. @param filename: file path and name @type filename: str @rtype: tuple of L{ChemShiftInfo} """ with open(filename) as input: return self.read_shifts(input.read()) def read_shifts(self, star_table): """ Parse a given NMR STAR chemical shift table. @param star_table: NMR STAR chemical shift table @type star_table: str @rtype: tuple of L{ChemShiftInfo} @raise ChemShiftFormatError: on parse error """ shifts = [] init = False in_shifts = False fields = [] lines = iter(star_table.splitlines()) if self._frame in star_table: self._scroll(lines, self._frame) for l in lines: ls = l.strip() if not in_shifts: if ls == 'loop_': assert in_shifts is False and not fields and init is False init = True continue elif init and ls.startswith('_'): assert in_shifts is False fields.append(l.strip()) continue elif init and not ls: if len(fields) < 1: raise ChemShiftFormatError("No fields found in the CS table") in_shifts = True continue else: if ls == 'stop_': break elif ls.startswith('#'): continue elif ls: values = l.split() if len(values) < len(fields): raise ChemShiftFormatError("Insufficient number of values: {0}".format(l)) data = dict(zip(fields, values)) shifts.append(self._create_shift(data)) return tuple(shifts) def _scroll(self, iterator, field): for line in iterator: if line.lstrip().startswith(field): break def _create_shift(self, data): try: position = int(data[ChemShiftReader.RANK]) residue = data[ChemShiftReader.RESIDUE] name = data[ChemShiftReader.ATOM] element = data[ChemShiftReader.ELEMENT] shift = float(data[ChemShiftReader.SHIFT]) except KeyError as ke: raise ChemShiftFormatError("Required field {0} not found".format(str(ke))) except ValueError as ve: raise ChemShiftFormatError("Can't parse value: {0}".format(str(ve))) return ChemShiftInfo(position, residue, name, element, shift) class ChemShift3Reader(ChemShiftReader): """ Simple NMR STAR v3 chemical shift reader. @note: This is not a full-fledged, semantic NMR STAR parser. It handles only the chemical shift table. """ RANK3 = '_Atom_chem_shift.Seq_ID' RESIDUE3 = '_Atom_chem_shift.Comp_ID' ATOM3 = '_Atom_chem_shift.Atom_ID' ELEMENT3 = '_Atom_chem_shift.Atom_type' SHIFT3 = '_Atom_chem_shift.Val' def _create_shift(self, data): try: position = data[ChemShift3Reader.RANK3] residue = data[ChemShift3Reader.RESIDUE3] name = data[ChemShift3Reader.ATOM3] element = data[ChemShift3Reader.ELEMENT3] shift = data[ChemShift3Reader.SHIFT3] except KeyError as ke: raise ChemShiftFormatError("Required field {0} not found".format(str(ke))) except ValueError as ve: raise ChemShiftFormatError("Can't parse value: {0}".format(str(ve))) return ChemShiftInfo(position, residue, name, element, shift) python-csb-1.2.3+dfsg.orig/csb/bio/io/mrc.py0000666000000000000000000002300412266476572017265 0ustar rootroot""" Cryo-EM density map I/O @warning: dragons ahead, this module is experimental """ import numpy import struct class DensityMapFormatError(ValueError): pass class ByteOrder(object): NATIVE = '=' LITTLE = '<' BIG = '>' class DensityInfo(object): def __init__(self, data, spacing, origin, shape=None, header=None, axes=None): self.data = data self.spacing = spacing self.origin = origin self.header = header self.shape = shape self.axes = axes if shape is None and data is not None: self.shape = self.data.shape class HeaderInfo(object): def __init__(self, fields): fields = tuple(fields) if not len(fields) == 25: raise ValueError(fields) self._fields = fields def __getitem__(self, i): return self._fields[i] def __iter__(self): return iter(self._fields) @property def nc(self): return self._fields[0] @property def nr(self): return self._fields[1] @property def ns(self): return self._fields[2] @property def mode(self): return self._fields[3] @property def ncstart(self): return self._fields[4] @property def nrstart(self): return self._fields[5] @property def nsstart(self): return self._fields[6] @property def nx(self): return self._fields[7] @property def ny(self): return self._fields[8] @property def nz(self): return self._fields[9] @property def x(self): return self._fields[10] @property def y(self): return self._fields[11] @property def z(self): return self._fields[12] @property def alpha(self): return self._fields[13] @property def beta(self): return self._fields[14] @property def gamma(self): return self._fields[15] @property def mapc(self): return self._fields[16] @property def mapr(self): return self._fields[17] @property def maps(self): return self._fields[18] @property def amin(self): return self._fields[19] @property def amax(self): return self._fields[20] @property def amean(self): return self._fields[21] @property def ispg(self): return self._fields[22] @property def nsymbt(self): return self._fields[23] @property def lskflg(self): return self._fields[24] class DensityMapReader(object): """ Binary MRC density map reader. @param filename: input MRC file name @type filename: str """ HEADER_SIZE = 1024 def __init__(self, filename): self._filename = filename @property def filename(self): """ Input MRC file name @rtype: str """ return self._filename def _rawheader(self, stream): """ Read and return the raw binary header. """ raw = stream.read(DensityMapReader.HEADER_SIZE) return bytes(raw) def _inspect(self, rawheader, order): """ Parse a raw binary header. """ format = '{0}10l6f3l3f3l'.format(order) fields = struct.unpack(format, rawheader[:4 * 25]) return HeaderInfo(fields) def _spacing(self, header): if header.nx != 0 and header.ny != 0 and header.nz != 0: return (header.x / header.nx, header.y / header.ny, header.z / header.nz) else: return (0, 0, 0) def _origin(self, header, spacing=None): if spacing is None: spacing = self._spacing(header) origin = header.ncstart, header.nrstart, header.nsstart return [origin[i] * spacing[i] for i in range(3)] def _shape(self, header): return (header.ns, header.nr, header.nc) def inspect_header(self, order=ByteOrder.NATIVE): """ Parse the raw binary header of the density map. @param order: byte order (defaults to L{ByteOrder.NATIVE}) @type order: str @return: header information @rtype: L{HeaderInfo} """ with open(self.filename, 'rb') as stream: raw = self._rawheader(stream) return self._inspect(raw, order) def read_header(self): """ Read the header of the density map only. @return: density info without any actual data (density.data is None) @rtype: L{DensityInfo} """ with open(self.filename, 'rb') as stream: raw = self._rawheader(stream) header = self._inspect(raw, ByteOrder.NATIVE) spacing = self._spacing(header) origin = self._origin(header, spacing) shape = self._shape(header) return DensityInfo(None, spacing, origin, shape=shape, header=raw) def read(self): """ Read the entire density map. @return: complete density info @rtype: L{DensityInfo} """ with open(self.filename, 'rb') as stream: raw = self._rawheader(stream) header = self._inspect(raw, ByteOrder.NATIVE) if header.mode == 2 or header.mode == 1: byte_order = ByteOrder.NATIVE elif header.mode == 33554432: header = self._inspect(raw, ByteOrder.BIG) byte_order = ByteOrder.BIG if header.mode == 33554432: header = self._inspect(raw, ByteOrder.LITTLE) byte_order = ByteOrder.LITTLE else: raise DensityMapFormatError("Not a mode 2 CCP4 map file") stream.read(header.nsymbt) # symmetry_data count = header.ns * header.nr * header.nc map_data = stream.read(4 * count) if byte_order == ByteOrder.NATIVE: array = numpy.fromstring(map_data, numpy.float32, count) else: array = numpy.zeros((count,), numpy.float32) index = 0 while len(map_data) >= 4 * 10000: values = struct.unpack(byte_order + '10000f', map_data[:4 * 10000]) array[index:index + 10000] = numpy.array(values, numpy.float32) index += 10000 map_data = map_data[4 * 10000:] values = struct.unpack(byte_order + '%df' % (len(map_data) / 4), map_data) array[index:] = numpy.array(values, numpy.float32) del map_data array.shape = self._shape(header) data = array.T spacing = self._spacing(header) origin = self._origin(header, spacing) return DensityInfo(data, spacing, origin, header=raw) class DensityMapWriter(object): """ Binary MRC density map writer. """ def reconstruct_header(self, density): """ Attempt to reconstruct the header, given L{DensityInfo}'s data shape, spacing and origin. @param density: density info @type density: L{DensityInfo} @return: reconstructed binary header @rtype: bytes """ N = list(density.data.shape) MODE = 2 if isinstance(density.spacing, float): spacing = 3 * [density.spacing] else: spacing = density.spacing if density.origin is None: origin = 3 * [0.] else: origin = density.origin if density.axes is None: MAP = list(range(1, 4)) else: MAP = list(density.axes) start = [int(round(origin[i] / spacing[i], 0)) for i in range(3)] M = [density.data.shape[i] for i in range(3)] cella = [density.data.shape[i] * spacing[i] for i in range(3)] cellb = 3 * [90.] stats = [density.data.min(), density.data.max(), density.data.mean()] ISPG = 0 NSYMBT = 0 LSKFLG = 0 JUNK = [0] * 25 ORIGIN = [0., 0., 0.] MACHST = 0 args = N + [MODE] + start + M + cella + cellb + \ MAP + stats + [ISPG, NSYMBT, LSKFLG] + JUNK + \ ORIGIN + [0, MACHST, 0., 0] + [b' ' * 796] return struct.pack('=10l6f3l3f3l25l3f2l1f1l796s', *args) def write(self, stream, density): """ Write C{density} to a binary C{stream}. @param stream: destination binary stream @type stream: stream @param density: input density info @type density: L{DensityInfo} """ if density.header is not None: stream.write(density.header) else: stream.write(self.reconstruct_header(density)) data = density.data.T.flatten() x = struct.pack('=%df' % len(data), *data.tolist()) stream.write(x) def write_file(self, filename, density): """ Write C{density} to a binary file. @param filename: destination file name @type filename: str @param density: input density info @type density: L{DensityInfo} """ with open(filename, 'wb') as stream: self.write(stream, density) python-csb-1.2.3+dfsg.orig/csb/bio/io/wwpdb.py0000666000000000000000000023566212266476572017646 0ustar rootroot""" PDB structure parsers, format builders and database providers. The most basic usage is: >>> parser = StructureParser('structure.pdb') >>> parser.parse_structure() # a Structure object (model) or if this is an NMR ensemble: >>> parser.parse_models() # an Ensemble object (collection of alternative Structure-s) This module introduces a family of PDB file parsers. The common interface of all parsers is defined in L{AbstractStructureParser}. This class has several implementations: - L{RegularStructureParser} - handles normal PDB files with SEQRES fields - L{LegacyStructureParser} - reads structures from legacy or malformed PDB files, which are lacking SEQRES records (initializes all residues from the ATOMs instead) - L{PDBHeaderParser} - reads only the headers of the PDB files and produces structures without coordinates. Useful for reading metadata (e.g. accession numbers or just plain SEQRES sequences) with minimum overhead Unless you have a special reason, you should use the L{StructureParser} factory, which returns a proper L{AbstractStructureParser} implementation, depending on the input PDB file. If the input file looks like a regular PDB file, the factory returns a L{RegularStructureParser}, otherwise it instantiates L{LegacyStructureParser}. L{StructureParser} is in fact an alias for L{AbstractStructureParser.create_parser}. Writing your own, customized PDB parser is easy. Suppose that you are trying to parse a PDB-like file which misuses the charge column to store custom info. This will certainly crash L{RegularStructureParser} (for good), but you can create your own parser as a workaround. All you need to to is to override the virtual C{_read_charge} hook method:: class CustomParser(RegularStructureParser): def _read_charge(self, line): try: return super(CustomParser, self)._read_charge(line) except StructureFormatError: return None Another important abstraction in this module is L{StructureProvider}. It has several implementations which can be used to retrieve PDB L{Structure}s from various sources: file system directories, remote URLs, etc. You can easily create your own provider as well. See L{StructureProvider} for details. Finally, this module gives you some L{FileBuilder}s, used for text serialization of L{Structure}s and L{Ensemble}s: >>> builder = PDBFileBuilder(stream) >>> builder.add_header(structure) >>> builder.add_structure(structure) where stream is any Python stream, e.g. an open file or sys.stdout. See L{Ensemble} and L{Structure} from L{csb.bio.structure} for details on these objects. """ import re import os import numpy import datetime import multiprocessing import csb.bio.structure import csb.bio.sequence import csb.bio.sequence.alignment as alignment import csb.core import csb.io from abc import ABCMeta, abstractmethod from csb.bio.sequence import SequenceTypes, SequenceAlphabets from csb.bio.structure import ChemElements, SecStructures PDB_AMINOACIDS = { 'PAQ': 'TYR', 'AGM': 'ARG', 'ILE': 'ILE', 'PR3': 'CYS', 'GLN': 'GLN', 'DVA': 'VAL', 'CCS': 'CYS', 'ACL': 'ARG', 'GLX': 'GLX', 'GLY': 'GLY', 'GLZ': 'GLY', 'DTH': 'THR', 'OAS': 'SER', 'C6C': 'CYS', 'NEM': 'HIS', 'DLY': 'LYS', 'MIS': 'SER', 'SMC': 'CYS', 'GLU': 'GLU', 'NEP': 'HIS', 'BCS': 'CYS', 'ASQ': 'ASP', 'ASP': 'ASP', 'SCY': 'CYS', 'SER': 'SER', 'LYS': 'LYS', 'SAC': 'SER', 'PRO': 'PRO', 'ASX': 'ASX', 'DGN': 'GLN', 'DGL': 'GLU', 'MHS': 'HIS', 'ASB': 'ASP', 'ASA': 'ASP', 'NLE': 'LEU', 'DCY': 'CYS', 'ASK': 'ASP', 'GGL': 'GLU', 'STY': 'TYR', 'SEL': 'SER', 'CGU': 'GLU', 'ASN': 'ASN', 'ASL': 'ASP', 'LTR': 'TRP', 'DAR': 'ARG', 'VAL': 'VAL', 'CHG': 'ALA', 'TPO': 'THR', 'CLE': 'LEU', 'GMA': 'GLU', 'HAC': 'ALA', 'AYA': 'ALA', 'THR': 'THR', 'TIH': 'ALA', 'SVA': 'SER', 'MVA': 'VAL', 'SAR': 'GLY', 'LYZ': 'LYS', 'BNN': 'ALA', '5HP': 'GLU', 'IIL': 'ILE', 'SHR': 'LYS', 'HAR': 'ARG', 'FME': 'MET', 'ALO': 'THR', 'PHI': 'PHE', 'ALM': 'ALA', 'PHL': 'PHE', 'MEN': 'ASN', 'TPQ': 'ALA', 'GSC': 'GLY', 'PHE': 'PHE', 'ALA': 'ALA', 'MAA': 'ALA', 'MET': 'MET', 'UNK': 'UNK', 'LEU': 'LEU', 'ALY': 'LYS', 'SET': 'SER', 'GL3': 'GLY', 'TRG': 'LYS', 'CXM': 'MET', 'TYR': 'TYR', 'SCS': 'CYS', 'DIL': 'ILE', 'TYQ': 'TYR', '3AH': 'HIS', 'DPR': 'PRO', 'PRR': 'ALA', 'CME': 'CYS', 'IYR': 'TYR', 'CY1': 'CYS', 'TYY': 'TYR', 'HYP': 'PRO', 'DTY': 'TYR', '2AS': 'ASP', 'DTR': 'TRP', 'FLA': 'ALA', 'DPN': 'PHE', 'DIV': 'VAL', 'PCA': 'GLU', 'MSE': 'MET', 'MSA': 'GLY', 'AIB': 'ALA', 'CYS': 'CYS', 'NLP': 'LEU', 'CYQ': 'CYS', 'HIS': 'HIS', 'DLE': 'LEU', 'CEA': 'CYS', 'DAL': 'ALA', 'LLP': 'LYS', 'DAH': 'PHE', 'HMR': 'ARG', 'TRO': 'TRP', 'HIC': 'HIS', 'CYG': 'CYS', 'BMT': 'THR', 'DAS': 'ASP', 'TYB': 'TYR', 'BUC': 'CYS', 'PEC': 'CYS', 'BUG': 'LEU', 'CYM': 'CYS', 'NLN': 'LEU', 'CY3': 'CYS', 'HIP': 'HIS', 'CSO': 'CYS', 'TPL': 'TRP', 'LYM': 'LYS', 'DHI': 'HIS', 'MLE': 'LEU', 'CSD': 'ALA', 'HPQ': 'PHE', 'MPQ': 'GLY', 'LLY': 'LYS', 'DHA': 'ALA', 'DSN': 'SER', 'SOC': 'CYS', 'CSX': 'CYS', 'OMT': 'MET', 'DSP': 'ASP', 'PTR': 'TYR', 'TRP': 'TRP', 'CSW': 'CYS', 'EFC': 'CYS', 'CSP': 'CYS', 'CSS': 'CYS', 'SCH': 'CYS', 'OCS': 'CYS', 'NMC': 'GLY', 'SEP': 'SER', 'BHD': 'ASP', 'KCX': 'LYS', 'SHC': 'CYS', 'C5C': 'CYS', 'HTR': 'TRP', 'ARG': 'ARG', 'TYS': 'TYR', 'ARM': 'ARG', 'DNP': 'ALA' } """ Dictionary of non-standard amino acids, which could be found in PDB. """ PDB_NUCLEOTIDES = { 'DA': 'Adenine', 'DG': 'Guanine', 'DC': 'Cytosine', 'DT': 'Thymine', 'A': 'Adenine', 'G': 'Guanine', 'C': 'Cytosine', 'T': 'Thymine', 'U': 'Uracil', 'DOC': 'Cytosine', 'R': 'Purine', 'Y': 'Pyrimidine', 'K': 'Ketone', ' M': 'Amino', 'S': 'Strong', 'W': 'Weak', 'B': 'NotA', 'D' : 'NotC', 'H': 'NotG', 'V': 'NotT', 'N': 'Any', 'X' : 'Masked' } """ Dictionary of non-standard nucleotides, which could be found in PDB. """ class PDBParseError(ValueError): pass class HeaderFormatError(PDBParseError): pass class SecStructureFormatError(PDBParseError): pass class StructureFormatError(PDBParseError): pass class UnknownPDBResidueError(PDBParseError): pass class StructureNotFoundError(KeyError): pass class InvalidEntryIDError(StructureFormatError): pass class ResidueMappingError(StructureFormatError): pass class EntryID(object): """ Represents a PDB Chain identifier. Implementing classes must define how the original ID is split into accession number and chain ID. @param id: identifier @type id: str """ __metaclass__ = ABCMeta def __init__(self, id): self._accession = '' self._chain = '' id = id.strip() self._accession, self._chain = self.parse(id) @staticmethod def create(id): """ Guess the format of C{id} and parse it. @return: a new PDB ID of the appropriate type @rtype: L{EntryID} """ if len(id) in (4, 5): return StandardID(id) elif len(id) == 6 and id[4] == '_': return SeqResID(id) else: return DegenerateID(id) @abstractmethod def parse(self, id): """ Split C{id} into accession number and chain ID. @param id: PDB identifier @type id: str @return: (accession, chain) @rtype: tuple of str @raise InvalidEntryIDError: when C{id} is in an inappropriate format """ pass def format(self): """ @return: the identifier in its original format @rtype: str """ return self.entry_id @property def accession(self): """ Accession number part of the Entry ID @rtype: str """ return self._accession @property def chain(self): """ Chain ID part of the Entry ID @rtype: str """ return self._chain @property def entry_id(self): """ Accession number + Chain ID @rtype: str """ return "{0.accession}{0.chain}".format(self) def __str__(self): return self.entry_id class StandardID(EntryID): """ Standard PDB ID in the following form: xxxxY, where xxxx is the accession number (lower case) and Y is an optional chain identifier. """ def parse(self, id): if len(id) not in (4, 5): raise InvalidEntryIDError(id) return (id[:4].lower(), id[4:]) class DegenerateID(EntryID): """ Looks like a L{StandardID}, except that the accession number may have arbitrary length. """ def parse(self, id): if len(id) < 2: raise InvalidEntryIDError(id) return (id[:-1].lower(), id[-1]) class SeqResID(EntryID): """ Same as a L{StandardID}, but contains an additional underscore between te accession number and the chain identifier. """ def parse(self, id): if not (len(id) == 6 and id[4] == '_'): raise InvalidEntryIDError(id) return (id[:4].lower(), id[5:]) def format(self): return "{0.accession}_{0.chain}".format(self) class AbstractStructureParser(object): """ A base PDB structure format-aware parser. Subclasses must implement the internal abstract method C{_parse_header} in order to complete the implementation. @param structure_file: the input PD file to parse @type structure_file: str @param check_ss: if True, secondary structure errors in the file will cause L{SecStructureFormatError} exceptions @type check_ss: bool @param mapper: residue mapper, used to align ATOM records to SEQRES. If None, use the default (L{CombinedResidueMapper}) @type mapper: L{AbstractResidueMapper} @raise IOError: when the input file cannot be found """ __metaclass__ = ABCMeta @staticmethod def create_parser(structure_file, check_ss=False, mapper=None): """ A StructureParser factory, which instantiates and returns the proper parser object based on the contents of the PDB file. If the file contains a SEQRES section, L{RegularStructureParser} is returned, otherwise L{LegacyStructureParser} is instantiated. In the latter case LegacyStructureParser will read the sequence data directly from the ATOMs. @param structure_file: the PDB file to parse @type structure_file: str @param check_ss: if True, secondary structure errors in the file will cause L{SecStructureFormatError} exceptions @type check_ss: bool @param mapper: residue mapper, used to align ATOM records to SEQRES. If None, use the default (L{CombinedResidueMapper}) @type mapper: L{AbstractResidueMapper} @rtype: L{AbstractStructureParser} """ has_seqres = False for line in open(structure_file): if line.startswith('SEQRES'): has_seqres = True break if has_seqres: return RegularStructureParser(structure_file, check_ss, mapper) else: return LegacyStructureParser(structure_file, check_ss, mapper) def __init__(self, structure_file, check_ss=False, mapper=None): self._file = None self._stream = None self._mapper = CombinedResidueMapper() self._check_ss = bool(check_ss) self.filename = structure_file if mapper is not None: self.mapper = mapper def __del__(self): try: self._stream.close() except: pass @property def mapper(self): """ Current residue mapping strategy @rtype: L{AbstractResidueMapper} """ return self._mapper @mapper.setter def mapper(self, value): if not isinstance(value, AbstractResidueMapper): raise TypeError(value) self._mapper = value @property def filename(self): """ Current input PDB file name @rtype: str """ return self._file @filename.setter def filename(self, name): try: stream = open(name) except IOError: raise IOError('File not found: {0}'.format(name)) if self._stream: try: self._stream.close() except: pass self._stream = stream self._file = name def models(self): """ Find all available model identifiers in the structure. @return: a list of model IDs @rtype: list """ models = [] check = set() with open(self._file, 'r') as f: for line in f: if line.startswith('MODEL'): model_id = int(line[10:14]) if model_id in check: raise StructureFormatError('Duplicate model identifier: {0}'.format(model_id)) models.append(model_id) check.add(model_id) if len(models) > 0: if not(min(check) == 1 and max(check) == len(models)): raise StructureFormatError('Non-consecutive model identifier(s) encountered') return models else: return [] def guess_chain_type(self, residue_labels): """ Try to guess what is the sequence type of a chunk of PDB C{residue_label}s. The list of labels is probed starting from the middle first, because PDB chains often contain modified / unknown residues at the termini. If none of the probed residues can be used to determine chain's type, just give up and return L{SequenceTypes.Unknown}. @param residue_labels: an iterable of PDB residue labels @type residue_labels: iterable @return: a L{SequenceTypes} enum member @rtype: L{csb.core.EnumItem} """ labels = list(residue_labels) middle = int(len(labels) / 2) reordered = labels[middle:] + list(reversed(labels[:middle])) for label in reordered: try: type = self.guess_sequence_type(label) if type != SequenceTypes.Unknown: return type except UnknownPDBResidueError: continue return SequenceTypes.Unknown def guess_sequence_type(self, residue_label): """ Try to guess what is the sequence type of a PDB C{residue_label}. @param residue_label: a PDB-conforming name of a residue @type residue_label: str @return: a L{SequenceTypes} enum member @rtype: L{csb.core.EnumItem} @raise UnknownPDBResidueError: when there is no such PDB residue name in the catalog tables """ if residue_label in PDB_AMINOACIDS: return SequenceTypes.Protein elif residue_label in PDB_NUCLEOTIDES: return SequenceTypes.NucleicAcid else: raise UnknownPDBResidueError(residue_label) def parse_residue(self, residue_label, as_type=None): """ Try to parse a PDB C{residue_label} and return its closest 'normal' string representation. If a sequence type (C{as_type}) is defined, guess the alphabet based on that information, otherwise try first to parse it as a protein residue. @param residue_label: a PDB-conforming name of a residue @type residue_label: str @param as_type: suggest a sequence type (L{SequenceTypes} member) @type L{scb.core.EnumItem} @return: a normalized residue name @rtype: str @raise UnknownPDBResidueError: when there is no such PDB residue name in the catalog table(s) """ if as_type is None: as_type = self.guess_sequence_type(residue_label) try: if as_type == SequenceTypes.Protein: return PDB_AMINOACIDS[residue_label] elif as_type == SequenceTypes.NucleicAcid: return PDB_NUCLEOTIDES[residue_label] else: raise UnknownPDBResidueError(residue_label) except KeyError: raise UnknownPDBResidueError(residue_label) def parse_residue_safe(self, residue_label, as_type): """ Same as C{parse_residue}, but returns UNK/Any instead of raising UnknownPDBResidueError. @param residue_label: a PDB-conforming name of a residue @type residue_label: str @param as_type: suggest a sequence type (L{SequenceTypes} member) @type L{scb.core.EnumItem} @return: a normalized residue name @rtype: str """ try: return self.parse_residue(residue_label, as_type) except UnknownPDBResidueError: if as_type == SequenceTypes.Protein: return repr(SequenceAlphabets.Protein.UNK) elif as_type == SequenceTypes.NucleicAcid: return repr(SequenceAlphabets.Nucleic.Any) else: return repr(SequenceAlphabets.Unknown.UNK) def parse(self, filename=None, model=None): if filename: self.filename = filename return self.parse_structure(model) def parse_structure(self, model=None): """ Parse and return the L{Structure} with the specified model identifier. If no explicit model is specified, parse the first model in the structure. @param model: parse exactly the model with this ID @type model: str @return: object representation of the selected model @rtype: L{Structure} @raise ValueError: When an invalid model ID is specified @raise PDBParseError: When the input PDB file suffers from unrecoverable corruption. More specialized exceptions will be raised depending on the context (see L{PDBParseError}'s subclasses). """ if model is not None: model = int(model) try: structure = self._parse_header(model) except PDBParseError: raise except ValueError as ex: raise HeaderFormatError("Malformed header: {0}".format(ex)) self._parse_atoms(structure, model) self._parse_ss(structure) return structure def parse_models(self, models=()): """ Parse the specified models in the file and build an L{Ensemble}. @param models: an iterable object providing model identifiers. If not specified, all models will be parsed. @type models: tuple @return: an ensemble with all parsed models @rtype: L{Ensemble} """ if not models: models = self.models() else: models = list(map(int, models)) ensemble = csb.bio.structure.Ensemble() if len(models) > 0: for model_id in models: model = self.parse_structure(model_id) ensemble.models.append(model) else: model = self.parse_structure() model.model_id = 1 ensemble.models.append(model) return ensemble def parse_biomolecule(self, number=1, single=False): """ Parse and return the L{Structure} of the biological unit (quaternary structure) as annotated by the REMARK 350 BIOMOLECULE record. @param number: biomolecule number @type number: int @param single: if True, assign new single-letter chain identifiers. If False, assign multi-letter chain identifiers whith a number appended to the original identifier, like "A1", "A2", ... @type single: bool @return: structure of biological unit @rtype: L{Structure} """ remarks = self._parse_remarks() if 350 not in remarks: raise PDBParseError('There is no REMARK 350') current = 1 biomt = {current: {}} chains = tuple() def split(line): return [c.strip() for c in line.split(',') if c.strip() != ''] for line in remarks[350]: if line.startswith('BIOMOLECULE:'): current = int(line[12:]) biomt[current] = {} elif line.startswith('APPLY THE FOLLOWING TO CHAINS:'): chains = tuple(split(line[30:])) elif line.startswith(' AND CHAINS:'): chains += tuple(split(line[30:])) elif line.startswith(' BIOMT'): num = int(line[8:12]) vec = line[12:].split() vec = list(map(float, vec)) biomt[current].setdefault(chains, dict()).setdefault(num, []).extend(vec) if number not in biomt or len(biomt[number]) == 0: raise KeyError('no BIOMOLECULE number {0}'.format(number)) asu = self.parse_structure() structure = csb.bio.structure.Structure('{0}_{1}'.format(asu.accession, number)) newchainiditer = iter('ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz0123456789') for chains, matrices in biomt[number].items(): for num in matrices: mat = numpy.array(matrices[num][0:12]).reshape((3,4)) R, t = mat[:3,:3], mat[:3,3] for chain in chains: if chain not in asu: raise PDBParseError('chain {0} missing'.format(chain)) copy = asu[chain].clone() copy.transform(R, t) if single: if len(structure.chains) == 62: raise ValueError('too many chains for single=True') copy.id = next(newchainiditer) else: copy.id = '{0}{1}'.format(chain, num) structure.chains.append(copy) return structure @abstractmethod def _parse_header(self, model): """ An abstract method, which subclasses must use to customize the way the PDB header (or the absence of a such) is handled. The implementation must rely on reading character data from the current internal self._stream and must return a new L{csb.bio.structure.Structure} instance with properly initialized header data: accession, model, molecule identifiers, chains and residues. This structure object is then internally passed to the C{_parse_atoms} hook, responsible for attachment of the atoms to the residues in the structure. @param model: model ID to parse @type model: str @rtype: L{Structure} """ pass def _scroll_model(self, model, stream): """ Scroll the C{stream} to the specified C{model}. """ while True: try: line = next(stream) except StopIteration: raise ValueError('No such model {0} in the structure.'.format(model)) if line.startswith('MODEL'): model_id = self._read_model(line) if model == model_id: return model_id def _parse_atoms(self, structure, model): """ Parse the ATOMs from the specified C{model} and attach them to the C{structure}. @param structure: L{Structure} being constructed @type structure:L{Structure} @param model: model ID to parse @type model: str """ structure.model_id = None chains = set() total_chains = len([c for c in structure.items if c.length > 0]) residues = dict( (chain, []) for chain in structure.chains ) seen_residues = dict( (chain, {}) for chain in structure.chains ) in_ligands = False in_atom = False read_model = False self._stream.seek(0) while True: try: line = next(self._stream) except StopIteration: break if line.startswith('MODEL'): if read_model: break else: self._parse_model_line(line, structure, model) model = structure.model_id read_model = True elif line.startswith('ATOM') or \ (line.startswith('HETATM') and not in_ligands): in_atom = True info = self._parse_atom_line(line, structure) chains.add(info.chain) if info.id not in seen_residues[info.chain]: residues[info.chain].append(info) seen_residues[info.chain][info.id] = info else: atom = info.atoms[0] seen_residues[info.chain][info.id].atoms.append(atom) elif in_atom and line.startswith('TER'): in_atom = False if len(chains) == total_chains: in_ligands = True elif line.startswith('ENDMDL'): break elif line.startswith('END'): break if structure.model_id != model: raise ValueError('No such model {0} in the structure.'.format(model)) self._map_residues(structure, residues) def _parse_model_line(self, line, structure, model): """ Handle a new MODEL line. The default implementation will read the model ID and attach it to the C{structure}. @param line: raw string line to parse @type line: str @param structure: L{Structure} being constructed @type structure:L{Structure} @note: this method may have side effects: scrolls the current stream @return: read model ID @rtype: int """ if model and model != self._read_model(line): self._scroll_model(model, self._stream) structure.model_id = model else: model = self._read_model(line) structure.model_id = model return model def _parse_atom_line(self, line, structure): """ Handle a new ATOM or HETATM line. The default implementation will read all data fields and create a new L{Atom}. @param line: raw string line to parse @type line: str @param structure: L{Structure} being constructed @type structure:L{Structure} @return: newly constructed atom @rtype: L{ResidueInfo} """ atom = self._read_atom(line) rank = self._read_sequence_number(line) sequence_number = rank insertion_code = self._read_insertion_code(line) id = str(sequence_number) if insertion_code: id += insertion_code chain = self._read_chain_id(line) if chain not in structure.chains: raise StructureFormatError("Chain {0} is undefined".format(chain)) type = self._read_residue(line, structure.chains[chain]) label = self._read_residue_raw(line) atom.alternate = self._read_alternate(line) atom.occupancy = self._read_occupancy(line) atom.bfactor = self._read_bfactor(line) atom.charge = self._read_charge(line) info = ResidueInfo(chain, rank, id, sequence_number, insertion_code, type, label) info.atoms = [atom] return info def _read_model(self, line): """ @return: model identifier @rtype: int """ try: return int(line[10:14]) except ValueError: raise StructureFormatError("Invalid model ID: {0}".format(line)) def _read_atom(self, line): """ @return: a new atom (serial_number, name, element, vector) @rtype: L{Atom} """ try: serial_number = int(line[6:11]) name = line[12:16] x, y, z = line[30:38], line[38:46], line[46:54] vector = numpy.array([float(x), float(y), float(z)]) except ValueError as ve: raise StructureFormatError("Invalid ATOM line: {0}".format(ve)) element = self._read_element(line) return csb.bio.structure.Atom(serial_number, name, element, vector) def _read_sequence_number(self, line): """ @return: PDB sequence number @rtype: int """ try: return int(line[22:26]) except ValueError: raise StructureFormatError("Invalid sequence number") def _read_insertion_code(self, line): """ @return: PDB insertion code @rtype: str or None """ code = line[26].strip() if code: return code else: return None def _read_chain_id(self, line): """ @return: chain identifier @rtype: str """ return line[21].strip() def _read_residue(self, line, chain): """ @param chain: owning L{Chain} object @type chain: L{Chain} @return: a member of any alphabet (e.g. L{SequenceAlphabets.Protein}) @rtype: L{EnumItem} """ raw = self._read_residue_raw(line) residue = self.parse_residue_safe(raw, as_type=chain.type) try: if chain.type == SequenceTypes.NucleicAcid: return csb.core.Enum.parsename(SequenceAlphabets.Nucleic, residue) else: return csb.core.Enum.parsename(SequenceAlphabets.Protein, residue) except csb.core.EnumMemberError: raise StructureFormatError("{0} is not a valid {1} residue".format(raw, chain.type)) def _read_residue_raw(self, line): """ @rtype: str """ return line[17:20].strip() def _read_element(self, line): """ @return: a member of L{ChemElements} @rtype: L{EnumItem} or None """ element = line[76:78].strip() if element: try: element = csb.core.Enum.parsename(ChemElements, element) except csb.core.EnumMemberError: if element in ('D', 'X'): element = ChemElements.x else: raise StructureFormatError('Unknown chemical element: {0}'.format(element)) else: element = None return element def _read_alternate(self, line): """ @return: alt identifier @rtype: str or None """ alternate = line[16].strip() if not alternate: return None else: return alternate def _read_occupancy(self, line): """ @return: occupancy @rtype: float or None """ try: return float(line[54:60].strip() or 0) except ValueError: raise StructureFormatError("Malformed occupancy field") def _read_bfactor(self, line): """ @return: b-factor @rtype: float or None """ try: return float(line[60:66].strip() or 0) except ValueError: raise StructureFormatError("Malformed bfactor field") def _read_charge(self, line): """ @return: charge @rtype: int or None """ charge = line[78:80].strip() if charge: if charge in ('+', '-'): charge += '1' if charge[-1] in ('+', '-'): charge = charge[::-1] try: return int(charge) except ValueError: raise StructureFormatError("Malformed charge field") else: return None def _map_residues(self, structure, residues): """ Attach each L{Atom} to its corresponding L{Residue}. So far we have constructed a sparse (fragmented) chain given the information we have read from the ATOM/HETATM records. That includes PDB sequence identifiers and insertion codes, which cover only residues with XYZ coordinates and often do not correspond to our L{Residue} ranks. Our job is to find the right correspondence by matching this unreal sequence to what we have got from the SEQRES fields (the complete, gap-free protein sequence). Here we delegate this task to the current L{AbstractResidueMapper} strategy, which does all the magic. @param structure: L{Structure} being constructed @type structure:L{Structure} @param residues: all L{Atom}s which have been constructed so far. This must be a map of the form: @type residues: dict of L{ResidueInfo} """ if set(structure.chains) != set(residues.keys()): raise PDBParseError("Corrupt PDB file") for chain in structure.items: if chain.length == 0 or len(residues[chain.id]) == 0: continue reference = SparseChainSequence.create(chain) sparse = SparseChainSequence( "atoms", "", residues[chain.id], chain.type) aligned = self.mapper.map(sparse, reference) assert aligned.length == chain.length for residue, mapped in zip(chain.residues, aligned.residues): if mapped.type != sparse.alphabet.GAP: residue.id = (mapped.sequence_number, mapped.insertion_code) for atom in mapped.atoms: residue.atoms.append(atom) def _parse_ss(self, structure): """ Parse and attach secondary structure data. @bug: Currently the PDB helix types are ignored. Each HELIX line is treated as a regular SecStructures.Helix. This is due to incompatibility between DSSP and PDB helix types. @todo: Implement a proper workaround for the previous bug (e.g. skip all helices types not included in the DSSP enum) @warning: In this implementation only the start/end positions of the SS elements are parsed. Additional data like H-bonding is ignored. @bug: Currently structure.to_pdb() is not writing any SS data. """ elements = {} self._stream.seek(0) while True: try: line = next(self._stream) except StopIteration: break if line.startswith('HELIX'): chain = structure.chains[line[19].strip()] if chain.id not in elements: elements[chain.id] = [] if chain.id != line[31].strip(): if self._check_ss: raise SecStructureFormatError('Helix {0} spans multiple chains'.format(line[7:10])) else: continue try: startres = chain.find(line[21:25].strip(), line[25].strip()) endres = chain.find(line[33:37].strip(), line[37].strip()) except csb.core.ItemNotFoundError as ex: if self._check_ss: raise SecStructureFormatError( 'Helix {0} refers to an undefined residue ID: {1}'.format(line[7:10], str(ex))) else: continue if not startres.rank <= endres.rank: if self._check_ss: raise SecStructureFormatError('Helix {0} is out of range'.format(line[7:10])) else: continue helix = csb.bio.structure.SecondaryStructureElement(startres.rank, endres.rank, SecStructures.Helix) elements[chain.id].append(helix) if line.startswith('SHEET'): chain = structure.chains[line[21].strip()] if chain.id not in elements: elements[chain.id] = [] if chain.id != line[32].strip(): if self._check_ss: raise SecStructureFormatError('Sheet {0} spans multiple chains'.format(line[7:10])) else: continue try: startres = chain.find(line[22:26].strip(), line[26].strip()) endres = chain.find(line[33:37].strip(), line[37].strip()) except csb.core.ItemNotFoundError as ex: if self._check_ss: raise SecStructureFormatError( 'Sheet {0} refers to an undefined residue ID: {1}'.format(line[7:10], str(ex))) else: continue if not startres.rank <= endres.rank: if self._check_ss: raise SecStructureFormatError('Sheet {0} is out of range'.format(line[7:10])) else: continue strand = csb.bio.structure.SecondaryStructureElement(startres.rank, endres.rank, SecStructures.Strand) elements[chain.id].append(strand) elif line.startswith('MODEL') or line.startswith('ATOM'): break for chain_id in elements: ss = csb.bio.structure.SecondaryStructure() for e in elements[chain_id]: ss.append(e) structure.chains[chain_id].secondary_structure = ss def _parse_remarks(self): """ Read REMARK lines from PDB file. @return: dictionary with remark numbers as keys, and lists of lines as values. @rtype: dict """ self._stream.seek(0) remarks = {} for line in self._stream: if line.startswith('REMARK'): num = int(line[7:10]) lstring = line[11:] remarks.setdefault(num, []).append(lstring) elif line.startswith('DBREF') or line.startswith('ATOM'): break return remarks class RegularStructureParser(AbstractStructureParser): """ This is the de facto PDB parser, which is designed to read SEQRES and ATOM sections separately, and them map them. Intentionally fails to parse malformed PDB files, e.g. a PDB file without a HEADER section. """ def _parse_header(self, model): """ Parse the HEADER section of a regular PDB file. @return: a L{csb.bio.structure.Structure} instance with properly initialized residues from the SEQRES. @rtype: L{csb.bio.structure.Structure} @raise PDBParseError: if the stream has no HEADER at byte 0 """ self._stream.seek(0) header = next(self._stream) if not header.startswith('HEADER'): raise PDBParseError('Does not look like a regular PDB file.') structure = csb.bio.structure.Structure(header.split()[-1]) while True: try: line = next(self._stream) except StopIteration: break if line.startswith('COMPND'): if line[10:].lstrip().startswith('MOL_ID:'): mol_id = int(line[18:].replace(';', '').strip()) chain_name = '' chains = '' while line.startswith('COMPND'): line = next(self._stream) if line.split()[2].startswith('MOLECULE:'): chain_name += line[20:].strip() while not chain_name.endswith(';'): line = next(self._stream) if not line.startswith('COMPND'): break chain_name += ' ' + line[11:].strip() else: while not line.split()[2].startswith('CHAIN:'): line = next(self._stream) if not line.startswith('COMPND'): raise HeaderFormatError('Missing chain identifier in COMPND section') chains = line[17:].strip() while not chains.endswith(';'): line = next(self._stream) if not line.startswith('COMPND'): break chains += ', ' + line[11:].strip() break chain_ids = chains.replace(';', ' ').replace(',', ' ').split() or [''] # the second part deals with an empty chain id self._add_chains(structure, chain_name, mol_id, *chain_ids) elif line.startswith('REMARK 2 RESOLUTION'): structure.resolution = self._read_resolution(line) elif line.startswith('SEQRES'): chain_id, residues = self._parse_seqres_line(line, structure) chain = structure.chains[chain_id] for residue in residues: chain.residues.append(residue) if chain.residues.last_index != residue.rank: raise HeaderFormatError("Malformed SEQRES") elif line.startswith('MODEL') or line.startswith('ATOM'): break return structure def _add_chains(self, structure, name, mol_id, *chain_ids): name = name.strip().rstrip(";") for chain in chain_ids: new_chain = csb.bio.structure.Chain(chain, type=SequenceTypes.Unknown, name=name, accession=structure.accession) new_chain.molecule_id = mol_id try: structure.chains.append(new_chain) except csb.bio.structure.DuplicateChainIDError: raise HeaderFormatError('Chain {0} is already defined.'.format(new_chain.id)) def _read_resolution(self, line): """ @return: resolution @rtype: float or None """ res = re.search("(\d+(?:\.\d+)?)\s+ANGSTROM", line) if res and res.groups(): return float(res.group(1)) else: return None def _parse_seqres_line(self, line, structure): """ Parse a SEQRES line, build and return newly constructed residues. If the current sequence type of the chain is unknown, try to guess it before parsing the residues. @return: parsed chain_id and L{Residue}s @rtype: 2-tuple: (str, iterable of L{Residue}) """ residues = [] rownum = int(line[7:10]) chain_id = line[11].strip() labels = line[18:].split() if chain_id not in structure.chains: raise HeaderFormatError('Chain {0} is undefined'.format(chain_id)) chain = structure.chains[chain_id] if chain.type == SequenceTypes.Unknown: chain.type = self.guess_chain_type(labels) for rn, label in enumerate(labels): rank = rownum * 13 - (13 - (rn + 1)) rtype = self.parse_residue_safe(label, as_type=chain.type) residue = csb.bio.structure.Residue.create(chain.type, rank=rank, type=rtype) residue.label = label residues.append(residue) return chain_id, residues class PDBHeaderParser(RegularStructureParser): """ Ultra fast PDB HEADER parser. Does not read any structural data. """ def _parse_atoms(self, structure, model): pass def _parse_ss(self, structure): pass def _parse_header(self, model): return super(PDBHeaderParser, self)._parse_header(model) class LegacyStructureParser(AbstractStructureParser): """ This is a customized PDB parser, which is designed to read both sequence and atom data from the ATOM section. This is especially useful when parsing PDB files without a header. """ def _parse_header(self, model): """ Initialize a structure with residues from the ATOMs section. @param model: model identifier (e.g. if multiple models exist) @type model: str @return: a L{csb.bio.structure.Structure} instance with properly initialized residues from ATOMs under the specified C{model}. @rtype: L{csb.bio.structure.Structure} """ self._stream.seek(0) in_atom = False has_atoms = False has_model = False chains = csb.core.OrderedDict() header = next(self._stream) if header.startswith('HEADER'): structure = csb.bio.structure.Structure(header.split()[-1]) else: self._stream.seek(0) structure = csb.bio.structure.Structure('NONE') structure.model_id = None while True: try: line = next(self._stream) except StopIteration: break if line.startswith('MODEL'): if has_model: break else: self._parse_model_line(line, structure, model) model = structure.model_id has_model = True elif line.startswith('ATOM') \ or (in_atom and line.startswith('HETATM')): in_atom = True has_atoms = True seq_number = self._read_sequence_number(line) ins_code = self._read_insertion_code(line) residue_id = (seq_number, ins_code) label = self._read_residue_raw(line) chain_id = self._read_chain_id(line) if chain_id not in chains: chains[chain_id] = csb.core.OrderedDict() self._add_chain(structure, chain_id) if residue_id not in chains[chain_id]: chains[chain_id][residue_id] = label chain = structure.chains[chain_id] if chain.type == SequenceTypes.Unknown: self._fix_chain(chain, label) elif in_atom and line.startswith('TER'): in_atom = False elif line.startswith('ENDMDL'): break elif line.startswith('END'): break if not has_atoms: raise HeaderFormatError("Can't parse legacy structure: no ATOMs found") for chain in structure.items: self._build_chain(chain, chains[chain.id]) return structure def _add_chain(self, structure, chain_id): new_chain = csb.bio.structure.Chain(chain_id, type=SequenceTypes.Unknown, accession=structure.accession) new_chain.molecule_id = '1' structure.chains.append(new_chain) def _build_chain(self, chain, residues): for residue_id, label in residues.items(): rank = (chain.residues.last_index or 0) + 1 rname = self.parse_residue_safe(label, as_type=chain.type) residue = csb.bio.structure.Residue.create(chain.type, rank=rank, type=rname) residue.label = label residue.id = residue_id chain.residues.append(residue) def _fix_chain(self, chain, probe): try: chain.type = self.guess_sequence_type(probe) except UnknownPDBResidueError: pass def _map_residues(self, structure, residues): for chain in structure.items: for residue_info in residues[chain.id]: try: residue = chain.find(residue_info.sequence_number, residue_info.insertion_code) for atom in residue_info.atoms: residue.atoms.append(atom) except csb.bio.structure.EntityNotFoundError: pass StructureParser = AbstractStructureParser.create_parser """ Alias for L{AbstractStructureParser.create_parser}. """ class ResidueInfo(object): """ High-performance struct, which functions as a container for unmapped L{Atom}s. @note: This object must implement the L{csb.bio.sequence.ResidueInfo} interface. This is not enforced through inheritance solely to save some CPU (by exposing public fields and no properties). However, on an abstract level this object is_a ResidueInfo and is used to build L{AbstractSequence}s. """ __slots__ = ['chain', 'rank', 'id' , 'sequence_number', 'insertion_code', 'type', 'label', 'atoms'] def __init__(self, chain, rank, id, seq_number, ins_code, type, label): self.chain = chain self.rank = rank self.id = id self.sequence_number = seq_number self.insertion_code = ins_code self.type = type self.label = label self.atoms = [] @property def is_modified(self): if self.type.enum is SequenceAlphabets.Nucleic: return self.label != str(self.type) else: return self.label != repr(self.type) class SparseChainSequence(csb.bio.sequence.ChainSequence): """ Sequence view for reference (SEQRES) or sparse (ATOM) PDB chains. The residue instances passed to the constructor must be L{csb.bio.structure.Residue} or L{csb.bio.io.wwpdb.ResidueInfo} objects. See L{csb.bio.sequence.AbstractSequence} for details. """ def _add(self, residue): if not isinstance(residue, (csb.bio.structure.Residue, ResidueInfo)): raise TypeError(residue) else: self._residues.append(residue) def _get(self, rank): return self._residues[rank - 1] @staticmethod def create(chain): """ Create a new L{SparseChainSequence} from existing L{Chain}. @type chain: L{csb.bio.structure.Chain} @rtype: L{SparseChainSequence} """ return SparseChainSequence( chain.entry_id, chain.header, chain.residues, chain.type) class AbstractResidueMapper(object): """ Defines the base interface of all residue mappers, used to align PDB ATOM records to the real (SEQRES) sequence of a chain. """ __metaclass__ = ABCMeta @abstractmethod def map(self, sparse, reference): """ Map L{sparse}'s residues to L{reference}. Return all C{sparse} residues, aligned over C{reference}, with artificial gap residues inserted at relevant positions. The resulting sequence of sparse residues will always have the same length as the C{reference} sequence. @note: C{sparse}'s ranks won't be touched because the C{rank} property of the underlying L{ResidueInfo} implementation is not necessarily r/w. @param sparse: sparse sequence (e.g. derived from ATOMS records) @type sparse: L{SparseChainSequence} @param reference: reference, complete sequence (e.g. derived from SEQRES records) @type reference: L{SparseChainSequence} @return: all C{sparse} residues, optimally aligned over C{reference} (with gaps) @rtype: L{SparseChainSequence} @raise ResidueMappingError: if the specified sequences are not alignable """ pass def create_gap(self, alphabet=SequenceAlphabets.Protein): """ Create and return a new gap residue. @param alphabet: sequence alphabet; a member of L{SequenceAlphabets} which has GAP item @type alphabet: L{enum} @rtype: L{ResidueInfo} """ return ResidueInfo(None, -1, None, None, None, alphabet.GAP, "-") def _build(self, sparse, aligned): return SparseChainSequence( sparse.id, sparse.header, aligned, sparse.type) class FastResidueMapper(AbstractResidueMapper): """ RegExp-based residue mapper. Fails on heavily malformed input (i.e. it cannot insert gaps in the C{reference}), but it is very fast (linear) and memory efficient. """ MAX_FRAGMENTS = 20 MIN_UNICODE_CHAR = 300 FORBIDDEN_CHARS = set('^.*?()-') CODEC = "utf-8" DELIMITER = ").*?(".encode(CODEC).decode(CODEC) PATTERN = "^.*?({0}).*?$".encode(CODEC).decode(CODEC) def __init__(self): self._charcode = FastResidueMapper.MIN_UNICODE_CHAR self._cache = {} def map(self, sparse, reference): aligned = [] mapping = {} residues = list(sparse.residues) pattern = self._build_pattern(residues) seqres = self._encode_sequence(reference) matches = re.match(pattern, seqres) if matches: unmapped_item = -1 for fn, fragment in enumerate(matches.groups(), start=1): assert fragment != '' for offset in range(1, len(fragment) + 1): unmapped_item += 1 rank = matches.start(fn) + offset mapped_residue = residues[unmapped_item] real_residue = reference.residues[rank] assert real_residue.type == mapped_residue.type mapping[real_residue] = mapped_residue else: raise ResidueMappingError("Can't map ATOM records") for rank, residue in enumerate(reference.residues, start=1): if residue in mapping: aligned.append(mapping[residue]) else: aligned.append(self.create_gap(sparse.alphabet)) assert len(aligned) == reference.length return self._build(sparse, aligned) def _build_pattern(self, residues): """ Build and return a sparse regular rexpression for C{residues}. """ fragments = [] for rn, r in enumerate(residues): res_name = self._encode(r) if rn == 0: # First residue, start a new fragment: fragments.append([res_name]) elif r.insertion_code: # and not residues[rn - 1].insertion_code: # If residue i has an insertion code, initiate a new fragment: fragments.append([res_name]) elif r.sequence_number - residues[rn - 1].sequence_number in (0, 1, -1): # If the seq numbers of residues [i-1, i] are consecutive, extend the last fragment: fragments[-1].append(res_name) else: # They are not consecutive, so we better start a new fragment: fragments.append([res_name]) for i, frag in enumerate(fragments): fragments[i] = ''.join(frag) if len(fragments) > FastResidueMapper.MAX_FRAGMENTS: # Wow, that's a lot of fragments. Better use a different mapper raise ResidueMappingError("Can't map chain with large number of fragments") blocks = FastResidueMapper.DELIMITER.join(fragments) pattern = FastResidueMapper.PATTERN.format(blocks) return pattern def _encode(self, r): """ Return a unique single-letter representation of C{r.type}. """ if not r.is_modified: return str(r.type) else: return self._register_label(r.label) def _encode_sequence(self, s): return ''.join(map(self._encode, s.residues)) def _register_label(self, label): """ Assign a new unicode character to C{label} and cache it. @return: cached single-letter representation of label. @rtype: unicode char """ if label not in self._cache: if set(label).intersection(FastResidueMapper.FORBIDDEN_CHARS): raise ResidueMappingError("Invalid residue label") self._charcode += 1 code = self._charcode self._cache[label] = csb.io.unichr(code) return self._cache[label] class RobustResidueMapper(AbstractResidueMapper): """ Exhaustive residue mapper, which uses Needleman-Wunsch global alignment. Much slower (quadratic), but fail-proof even with incompatible sequences (can insert gaps in both the C{sparse} and the C{reference} sequence). @param match: score for a match @type match: float @param mismatch: score for a mismatch (by default mismatches are heavily penalized, while gaps are allowed) @type mismatch: float @param gap: gap penalty @type gap: float """ class GlobalAligner(alignment.GlobalAlignmentAlgorithm): def _sequence(self, s): return [r.label for r in s.residues] def __init__(self, match=1, mismatch=-10, gap=0): scoring = alignment.IdentityMatrix(match=match, mismatch=mismatch) aligner = RobustResidueMapper.GlobalAligner(scoring=scoring, gap=gap) self._aligner = aligner def map(self, sparse, reference): aligned = [] ali = self._aligner.align(sparse, reference) if ali.is_empty: raise ResidueMappingError("Global alignment failed") for mapped, residue in zip(ali.query, ali.subject): if residue.type == reference.alphabet.GAP: continue elif mapped.type == sparse.alphabet.GAP: aligned.append(self.create_gap(sparse.alphabet)) else: aligned.append(mapped) return self._build(sparse, aligned) class CombinedResidueMapper(AbstractResidueMapper): """ The best of both worlds: attempts to map the residues using L{FastResidueMapper}, but upon failure secures success by switching to L{RobustResidueMapper}. """ FAST = FastResidueMapper() ROBUST = RobustResidueMapper() def map(self, sparse, reference): try: return CombinedResidueMapper.FAST.map(sparse, reference) except ResidueMappingError: return CombinedResidueMapper.ROBUST.map(sparse, reference) class FileBuilder(object): """ Base abstract files for all structure file formatters. Defines a common step-wise interface according to the Builder pattern. @param output: output stream (this is where the product is constructed) @type output: stream """ __metaclass__ = ABCMeta def __init__(self, output): if not hasattr(output, 'write'): raise TypeError(output) def isnull(this, that, null=None): if this is null: return that else: return this self._out = output self._isnull = isnull @property def output(self): """ Destination stream @rtype: stream """ return self._out @property def isnull(self): """ ISNULL(X, Y) function @rtype: callable """ return self._isnull def write(self, text): """ Write a chunk of text """ self._out.write(text) def writeline(self, text): """ Write a chunk of text and append a new line terminator """ self._out.write(text) self._out.write('\n') @abstractmethod def add_header(self, master_structure): pass @abstractmethod def add_structure(self, structure): pass def finalize(self): pass class PDBFileBuilder(FileBuilder): """ PDB file format builder. """ def writeline(self, text): self.write('{0:80}\n'.format(text)) def add_header(self, master): """ Write the HEADER of the file using C{master} @type master: L{Structure} """ isnull = self.isnull header = 'HEADER {0:40}{1:%d-%b-%y} {2:4}' self.writeline(header.format('.', datetime.datetime.now(), master.accession.upper())) molecules = { } for chain_id in master.chains: chain = master.chains[chain_id] if chain.molecule_id not in molecules: molecules[chain.molecule_id] = [ ] molecules[chain.molecule_id].append(chain_id) k = 0 for mol_id in sorted(molecules): chains = molecules[mol_id] first_chain = master.chains[ chains[0] ] self.writeline('COMPND {0:3} MOL_ID: {1};'.format(k + 1, isnull(mol_id, '0'))) self.writeline('COMPND {0:3} MOLECULE: {1};'.format(k + 2, isnull(first_chain.name, ''))) self.writeline('COMPND {0:3} CHAIN: {1};'.format(k + 3, ', '.join(chains))) k += 3 for chain_id in master.chains: chain = master.chains[chain_id] res = [ r.label for r in chain.residues ] rn = 0 for j in range(0, chain.length, 13): rn += 1 residues = [ '{0:>3}'.format(r) for r in res[j : j + 13] ] self.writeline('SEQRES {0:>3} {1} {2:>4} {3}'.format( rn, chain.id, chain.length, ' '.join(residues) )) def add_structure(self, structure): """ Append a new model to the file @type structure: L{Structure} """ isnull = self.isnull for chain_id in structure.chains: chain = structure.chains[chain_id] for residue in chain.residues: atoms = [ ] for an in residue.atoms: atom = residue.atoms[an] if isinstance(atom, csb.bio.structure.DisorderedAtom): for dis_atom in atom: atoms.append(dis_atom) else: atoms.append(atom) atoms.sort() for atom in atoms: alt = atom.alternate if alt is True: alt = 'A' elif alt is False: alt = ' ' if atom.element: element = repr(atom.element) else: element = ' ' self.writeline('ATOM {0:>5} {1:>4}{2}{3:>3} {4}{5:>4}{6} {7:>8.3f}{8:>8.3f}{9:>8.3f}{10:>6.2f}{11:>6.2f}{12:>12}{13:2}'.format( atom.serial_number, atom._full_name, isnull(alt, ' '), residue.label, chain.id, isnull(residue.sequence_number, residue.rank), isnull(residue.insertion_code, ' '), atom.vector[0], atom.vector[1], atom.vector[2], isnull(atom.occupancy, 0.0), isnull(atom.bfactor, 0.0), element, isnull(atom.charge, ' ') )) self.writeline('TER') def finalize(self): """ Add the END marker """ self.writeline('END') self._out.flush() class PDBEnsembleFileBuilder(PDBFileBuilder): """ Supports serialization of NMR ensembles. Functions as a simple decorator, which wraps C{add_structure} with MODEL/ENDMDL records. """ def add_structure(self, structure): model_id = self.isnull(structure.model_id, 1) self.writeline('MODEL {0:>4}'.format(model_id)) super(PDBEnsembleFileBuilder, self).add_structure(structure) self.writeline('ENDMDL') class StructureProvider(object): """ Base class for all PDB data source providers. Concrete classes need to implement the C{find} method, which abstracts the retrieval of a PDB structure file by a structure identifier. This is a hook method called internally by C{get}, but subclasses can safely override both C{find} and {get} to in order to achieve completely custom behavior. """ __metaclass__ = ABCMeta def __getitem__(self, id): return self.get(id) @abstractmethod def find(self, id): """ Attempt to discover a PDB file, given a specific PDB C{id}. @param id: structure identifier (e.g. 1x80) @type id: str @return: path and file name on success, None otherwise @rtype: str or None """ pass def get(self, id, model=None): """ Discover, parse and return the PDB structure, corresponding to the specified C{id}. @param id: structure identifier (e.g. 1x80) @type id: str @param model: optional model identifier @type model: str @rtype: L{csb.bio.Structure} @raise StructureNotFoundError: when C{id} could not be found """ pdb = self.find(id) if pdb is None: raise StructureNotFoundError(id) else: return StructureParser(pdb).parse_structure(model=model) class FileSystemStructureProvider(StructureProvider): """ Simple file system based PDB data source. Scans a list of local directories using pre-defined file name templates. @param paths: a list of paths @type paths: iterable or str """ def __init__(self, paths=None): self._templates = ['pdb{id}.ent', 'pdb{id}.pdb', '{id}.pdb', '{id}.ent'] self._paths = csb.core.OrderedDict() if paths is not None: if isinstance(paths, csb.core.string): paths = [paths] for path in paths: self.add(path) @property def paths(self): """ Current search paths @rtype: tuple """ return tuple(self._paths) @property def templates(self): """ Current file name match templates @rtype: tuple """ return tuple(self._templates) def add(self, path): """ Register a new local C{path}. @param path: directory name @type path: str @raise IOError: if C{path} is not a valid directory """ if os.path.isdir(path): self._paths[path] = path else: raise IOError(path) def add_template(self, template): """ Register a custom file name name C{template}. The template must contain an E{lb}idE{rb} macro, e.g. pdbE{lb}idE{rb}.ent @param template: pattern @type template: str """ if '{id}' not in template: raise ValueError('Template does not contain an "{id}" macro') if template not in self._templates: self._templates.append(template) def remove(self, path): """ Unregister an existing local C{path}. @param path: directory name @type path: str @raise ValueError: if C{path} had not been registered """ if path not in self._paths: raise ValueError('path not found: {0}'.format(path)) del self._paths[path] def find(self, id): for path in self._paths: for token in self.templates: fn = os.path.join(path, token.format(id=id)) if os.path.exists(fn): return fn return None class RemoteStructureProvider(StructureProvider): """ Retrieves PDB structures from a specified remote URL. The URL requested from remote server takes the form: / @param prefix: URL prefix, including protocol @type prefix: str @param suffix: optional URL suffix (.ent by default) @type suffix: str """ def __init__(self, prefix='http://www.rcsb.org/pdb/files/pdb', suffix='.ent'): self._prefix = None self._suffix = None self.prefix = prefix self.suffix = suffix @property def prefix(self): """ Current URL prefix @rtype: str """ return self._prefix @prefix.setter def prefix(self, value): self._prefix = value @property def suffix(self): """ Current URL suffix @rtype: str """ return self._suffix @suffix.setter def suffix(self, value): self._suffix = value def _find(self, id): try: return csb.io.urllib.urlopen(self.prefix + id + self.suffix) except: raise StructureNotFoundError(id) def find(self, id): stream = self._find(id) try: tmp = csb.io.TempFile(dispose=False) tmp.write(stream.read().decode('utf-8')) tmp.flush() return tmp.name except StructureNotFoundError: return None finally: stream.close() def get(self, id, model=None): stream = self._find(id) try: with csb.io.TempFile() as tmp: tmp.write(stream.read().decode('utf-8')) tmp.flush() return StructureParser(tmp.name).parse_structure(model=model) finally: stream.close() class CustomStructureProvider(StructureProvider): """ A custom PDB data source. Functions as a user-defined map of structure identifiers and their corresponding local file names. @param files: initialization dictionary of id:file pairs @type files: dict-like """ def __init__(self, files={}): self._files = {} for id in files: self.add(id, files[id]) @property def paths(self): """ List of currently registered file names @rtype: tuple """ return tuple(self._files.values()) @property def identifiers(self): """ List of currently registered structure identifiers @rtype: tuple """ return tuple(self._files) def add(self, id, path): """ Register a new local C{id}:C{path} pair. @param id: structure identifier @type id: str @param path: path and file name @type path: str @raise IOError: if C{path} is not a valid file name """ if os.path.isfile(path): self._files[id] = path else: raise IOError(path) def remove(self, id): """ Unregister an existing structure C{id}. @param id: structure identifier @type id: str @raise ValueError: if C{id} had not been registered """ if id not in self._files: raise ValueError(id) else: del self._files[id] def find(self, id): if id in self._files: return self._files[id] else: return None def get(accession, model=None, prefix='http://www.rcsb.org/pdb/files/pdb'): """ Download and parse a PDB entry. @param accession: accession number of the entry @type accession: str @param model: model identifier @type model: str @param prefix: download URL prefix @type prefix: str @return: object representation of the selected model @rtype: L{Structure} """ return RemoteStructureProvider(prefix).get(accession, model=model) def find(id, paths): """ Try to discover a PDB file for PDB C{id} in C{paths}. @param id: PDB ID of the entry @type id: str @param paths: a list of directories to scan @type paths: list of str @return: path and file name on success, None otherwise @rtype: str """ return FileSystemStructureProvider(paths).find(id) class AsyncParseResult(object): def __init__(self, result, exception): self.result = result self.exception = exception def __repr__(self): return ''.format(self) def _parse_async(parser, file, model): p = parser(file) return p.parse_structure(model) class AsyncStructureParser(object): """ Wraps StructureParser in an asynchronous call. Since a new process is started by Python internally (as opposed to only starting a new thread), this makes the parser slower, but provides a way to set a parse timeout limit. If initialized with more than one worker, supports parallel parsing through the C{self.parse_async} method. @param workers: number of worker threads (1 by default) @type workers: int """ def __init__(self, workers=1): self._pool = None self._workers = 1 if int(workers) > 0: self._workers = int(workers) else: raise ValueError(workers) self._recycle() def _recycle(self): if self._pool: self._pool.terminate() self._pool = multiprocessing.Pool(processes=self._workers) def parse_structure(self, structure_file, timeout, model=None, parser=RegularStructureParser): """ Call StructureParser.parse_structure() in a separate process and return the output. Raise TimeoutError if the parser does not respond within C{timeout} seconds. @param structure_file: structure file to parse @type structure_file: str @param timeout: raise multiprocessing.TimeoutError if C{timeout} seconds elapse before the parser completes its job @type timeout: int @param parser: any implementing L{AbstractStructureParser} class @type parser: type @return: parsed structure @rtype: L{csb.structure.Structure} """ r = self.parse_async([structure_file], timeout, model, parser) if len(r) > 0: if r[0].exception is not None: raise r[0].exception else: return r[0].result return None def parse_async(self, structure_files, timeout, model=None, parser=RegularStructureParser): """ Call C{self.parse_structure} for a list of structure files simultaneously. The actual degree of parallelism will depend on the number of workers specified while constructing the parser object. @note: Don't be tempted to pass a large list of structures to this method. Every time a C{TimeoutError} is encountered, the corresponding worker process in the pool will hang until the process terminates on its own. During that time, this worker is unusable. If a sufficiently high number of timeouts occur, the whole pool of workers will be unsable. At the end of the method however a pool cleanup is performed and any unusable workers are 'reactivated'. However, that only happens at B{the end} of C{parse_async}. @param structure_files: a list of structure files @type structure_files: tuple of str @param timeout: raise multiprocessing.TimeoutError if C{timeout} seconds elapse before the parser completes its job @type timeout: int @param parser: any implementing L{AbstractStructureParser} class @type parser: type @return: a list of L{AsyncParseResult} objects @rtype: list """ pool = self._pool workers = [] results = [] for file in list(structure_files): result = pool.apply_async(_parse_async, [parser, file, model]) workers.append(result) hanging = False for w in workers: result = AsyncParseResult(None, None) try: result.result = w.get(timeout=timeout) except KeyboardInterrupt as ki: pool.terminate() raise ki except Exception as ex: result.exception = ex if isinstance(ex, multiprocessing.TimeoutError): hanging = True results.append(result) if hanging: self._recycle() return results python-csb-1.2.3+dfsg.orig/csb/bio/io/psipred.py0000666000000000000000000000450112266476572020153 0ustar rootroot""" PSIPRED Parser """ import csb.core from csb.bio.structure import SecondaryStructure, SecStructures, UnknownSecStructureError class PSIPredParseError(ValueError): pass class PSIPredResidueInfo(object): def __init__(self, rank, residue, sec_structure, helix, strand, coil): self.rank = rank self.residue = residue self.sec_structure = sec_structure self.helix = helix self.coil = coil self.strand = strand class PSIPredParser(object): """ Simple PSI-PRED Secondary Structure Parser. """ def parse(self, psipred_file): """ @param psipred_file: source PSI-PRED *.horiz file to parse @type psipred_file: str @rtype: L{SecondaryStructure} """ ss = [] conf = [] for line in open(psipred_file): if line.startswith('Conf:'): conf.extend(line[6:].strip()) elif line.startswith('Pred:'): ss.append(line[6:].strip()) ss = ''.join(ss) conf = ''.join(conf) if len(ss) != len(conf): raise PSIPredParseError('Invalid PSI-PRED output file') if ss: return SecondaryStructure(ss, conf) else: return SecondaryStructure(None) def parse_scores(self, scores_file): """ @param scores_file: source PSI-PRED *.ss2 file to parse @type scores_file: str @rtype: list of L{PSIPredResidueInfo} """ residues = [] for line in open(scores_file): if line.startswith('#') or not line.strip(): continue else: line = line.split() rank = int(line[0]) residue = line[1] try: ss = csb.core.Enum.parse(SecStructures, line[2]) except csb.core.EnumValueError as e: raise UnknownSecStructureError(str(e)) coil, helix, strand = map(float, line[3:6]) residues.append(PSIPredResidueInfo(rank, residue, ss, helix, strand, coil)) return tuple(residues) python-csb-1.2.3+dfsg.orig/csb/bio/io/clans.py0000666000000000000000000017242612266476572017621 0ustar rootroot""" Classes for parsing/manipulating/writing CLANS (by Tancred Frickey) files This module defines L{ClansParser} and L{ClansFileWriter} for parsing and writing CLANS format files, respectively. Further, class L{Clans} and several helper classes are used to hold and handle the parsed data. The most commenly used CLANS data can be accessed in an L{Clans} instance via - .entries - .name - .seq - .hsps - .groups - .seqgroups - .params Parse a file into L{Clans} instance C{clans_instance} by >>> clans_instance = ClansParser().parse_file('input.clans') Create a new entry C{e} with name \"C{my entry}\", sequence C{AAAA} and coordinates C{(x=1, y=1, z=1)} >>> e = ClansEntry(name='my entry', seq='AAAA', coords=(1, 1, 1)) and add it to an existing L{Clans} instance C{clans_instance} >>> clans_instance.add_entry(e) Entries can be accessed using indices of C{Clans} instances >>> clans_instance[0] # access to first entry and deleted by >>> clans_instance.remove_entry(e) Equivalent functions exist for ClansSeqgroups. Author: Klaus Kopec MPI fuer Entwicklungsbiologie, Tuebingen """ import os import re import operator import csb.core from abc import ABCMeta, abstractmethod from numpy import array, float64, eye, random class DuplicateEntryNameError(Exception): """ Raised during L{Clans.get_entry} if two entries have identical names. """ pass class DuplicateEntryError(Exception): """ Raised during L{Clans._update_index} if two entries are identical in name, sequence, and coordinates. """ pass class MissingBlockError(Exception): """ Raised if an expected tag is not found during parsing of a CLANS file. """ pass class UnknownTagError(ValueError): """ Raised if an unknown tag is encountered while parsing a CLANS file. """ pass class Color(object): """ RGB color handling class. Color is stored as r, g, b, and a (i.e. alpha) attributes. Default color is C{r}=C{g}=C{b}=0 (i.e. black) with a=255 @param r: the red value @type r: int @param g: the green value @type g: int @param b: the blue value @type b: int @param a: the alpha value @type a: int """ def __init__(self, r=0, g=0, b=0, a=255): self._r = None self.r = r self._g = None self.g = g self._b = None self.b = b self._a = None self.a = a def __repr__(self): return 'Color {0}'.format(self.to_clans_color()) __str__ = __repr__ @staticmethod def from_string(color_string, separator=';'): """ Factory for a Color instance created from a string formatted as r{separator}g{separator}b{separator}a, where the final \'{separator}a\' is optional. @param color_string: the color string @type color_string: str @raises TypeError: if C{color_string} is not a string @raises ValueError: if any value in color is outside of range(256) """ if not isinstance(color_string, csb.core.string): raise TypeError('{0} is no string'.format(color_string)) if color_string.count(separator) == 2: r, g, b = map(int, color_string.split(';')) a = 255 elif color_string.count(separator) == 3: r, g, b, a = map(int, color_string.split(';')) else: raise ValueError( ('format needs to be \'r{0}g{0}b\' but color_string was ' + '{1} [optionally with alpha value: \'r{0}g{0}b{0}a\']').format(separator, color_string)) return Color(r, g, b, a) @property def r(self): """ the red value of the RGB color. raises ValueError if C{value} is outside of range(256) @rtype: int """ return self._r @r.setter def r(self, value): """ Set the red value of the RGB color. """ if value < 0 or value > 255: raise ValueError( 'valid color values are in range(256), was \'{0}\''.format( value)) self._r = value @property def g(self): """ the green value of the RGB color. raises ValueError if C{value} is outside of range(256) @rtype: int """ return self._g @g.setter def g(self, value): if value < 0 or value > 255: raise ValueError('valid color values are in range(256).') self._g = value @property def b(self): """ the blue value of the RGB color. raises ValueError if C{value} is outside of range(256) @rtype: int """ return self._b @b.setter def b(self, value): if value < 0 or value > 255: raise ValueError('valid color values are in range(256).') self._b = value @property def a(self): """ the alpha value of the RGB color. raises ValueError if C{value} is outside of range(256) @rtype: int """ return self._a @a.setter def a(self, value): if value < 0 or value > 255: raise ValueError('valid color values are in range(256).') self._a = value def to_clans_color(self): """ Formats the color for use in CLANS files. @return: the color formatted for use in CLANS files; format: r;g;b;a @rtype: str """ return '{0.r};{0.g};{0.b};{0.a}'.format(self) class ClansParser(object): """ CLANS file format aware parser. """ def __init__(self): self._clans_instance = None self._data_block_dict = {} def __repr__(self): return 'ClansParser instance' __str__ = __repr__ @property def clans_instance(self): """ the L{Clans} instance that resulted from parsing a CLANS file. raises a ValueError if no CLANS file has been parsed yet @rtype: L{Clans} instance """ if self._clans_instance is None: raise ValueError('you need to parse a CLANS file first') return self._clans_instance def parse_file(self, filename, permissive=True): """ Create a L{Clans} instance by parsing the CLANS format file C{filename} @param filename: name of the CLANS file. @type filename: str @param permissive: if True, tolerate missing non-essential or unknown blocks. @type permissive: bool @rtype: L{Clans} instance @return: a L{Clans} instance containing the parsed data @raise MissingBlockError: if C{permissive == True} and any essential block is missing. if C{permissive == False} and any block is missing @raise UnknownTagError: if C{permissive == False} and an unknown tag/ data block is encountered """ self._clans_instance = Clans() self._clans_instance._filename = filename self._read_block_dict() # read and preprocess the CLANS file try: # param and rotmtx are non-essential blocks self._parse_param() self._parse_rotmtx() except MissingBlockError as error: if not permissive: raise MissingBlockError(error) seq = {} try: seq = self._parse_seq() except MissingBlockError as error: if not permissive: raise MissingBlockError(error) seqgroups = self._parse_seqgroups() pos = {} try: pos = self._parse_pos() except MissingBlockError as error: if not permissive: raise MissingBlockError(error) hsp_att_mode = "hsp" hsp = {} try: if 'hsp' in self._data_block_dict: hsp = self._parse_hsp_att('hsp') elif 'att' in self._data_block_dict: hsp_att_mode = "att" hsp = self._parse_hsp_att('att') elif 'mtx' in self._data_block_dict: hsp = self._parse_mtx() except MissingBlockError as error: if not permissive: raise MissingBlockError(error) ## raise UnknownTagError for unknown blocks known_block_tags = set(('param', 'rotmtx', 'seq', 'seqgroups', 'pos', 'hsp', 'mtx', 'att')) unprocessed_block_tags = set(self._data_block_dict.keys()).difference( known_block_tags) if len(unprocessed_block_tags) > 0 and not permissive: raise UnknownTagError( ('tags unknown: {0}. File corrupt or further implementations ' + 'needed!').format(', '.join(unprocessed_block_tags))) ## if no entries exist, we cannot add pos, seqgroup and hsp data if len(seq) > 0: ## add Entries if len(pos) > 0: for i in pos: self._clans_instance.add_entry(ClansEntry(seq[i][0], seq[i][1], pos[i], parent=self._clans_instance)) ## add groups self._clans_instance._seqgroups = ClansSeqgroupCollection() if len(seqgroups) > 0: for group_raw_data in seqgroups: group = ClansSeqgroup(name=group_raw_data['name'], type=group_raw_data['type'], size=group_raw_data['size'], hide=group_raw_data['hide'] == '1', color=group_raw_data['color']) ## get members corresponding to the IDs in this group ## NOTE: this silently corrects files where a seqgroup ## contains the same entry multiple times members = [self._clans_instance.entries[number] for number in set(group_raw_data['numbers'])] self._clans_instance.add_group(group, members) ## add hsp values if len(hsp) > 0: [self._clans_instance.entries[a].add_hsp( self._clans_instance.entries[b], value) for ((a, b), value) in hsp.items()] self._clans_instance._hsp_att_mode = hsp_att_mode return self._clans_instance def _read_block_dict(self): """ Extracts all DATA blocks from file self.clans_instance.filename. @rtype: dict @return: data in the form: dict[tag] = DATA. """ # read file and remove the first line, i.e. sequence=SEQUENCE_COUNT data_blocks = open(os.path.expanduser( self._clans_instance.filename)).read().split('\n', 1)[1] ## flag re.DOTALL is necessary to make . match newlines data = re.findall(r'(<(\w+)>(.+))', data_blocks, flags=re.DOTALL) self._data_block_dict = dict([(tag, datum.strip().split('\n')) for _tag_plus_data, tag, datum in data]) def _parse_param(self): """ Parse a list of lines in the CLANS format: parameter1=data1\n parameter2=data2\n ... """ if 'param' not in self._data_block_dict: raise MissingBlockError('file contains no block.') block = self._data_block_dict['param'] tmp_params = dict([block[i].split('=') for i in range(len(block))]) ## create colors entry from colorcutoffs and colorarr colorcutoffs = [float(val) for val in tmp_params.pop('colorcutoffs').strip(';').split(';')] colors = tmp_params.pop('colorarr').strip(':') colors = colors.replace('(', '').replace(')', '').split(':') colorarr = [Color(*map(int, color_definition)) for color_definition in [color.split(';') for color in colors]] tmp_params['colors'] = tuple(zip(colorcutoffs, colorarr)) ## convert 'true' and 'false' into Python bools for k, v in tmp_params.items(): if v == 'true': tmp_params[k] = True elif v == 'false': tmp_params[k] = False self._clans_instance._params = ClansParams(strict=False, **tmp_params) def _parse_rotmtx(self): """ Parse a list of lines in the CLANS format. The data is stored in the clans_instance as a 3x3 numpy.array. @raise ValueError: if the rotmtx block does not contain exactly 3 lines """ if 'rotmtx' not in self._data_block_dict: raise MissingBlockError('file contains no block.') block = self._data_block_dict['rotmtx'] if len(block) != 3: raise ValueError('CLANS blocks comprise exactly 3 lines.') self._clans_instance.rotmtx = array( [[float64(val) for val in line.split(';')[:3]] for line in block]) def _parse_seq(self): """ Parse a list of lines in the CLANS format, which are in FASTA format. @rtype: dict @return: dict with running numbers as key and 2-tuples (id, sequence) as values """ if 'seq' not in self._data_block_dict: raise MissingBlockError( 'file contains no block. This is OK if the file does ' + 'not contain any sequences.') block = self._data_block_dict['seq'] if len(block) % 2 == 1: block += [''] return dict([(i, (block[2 * i][1:], block[2 * i + 1].strip())) for i in range(int(len(block) / 2))]) def _parse_seqgroups(self): """ Parse a list of lines in the CLANS format: name=name of the group\n type=0\n size=12\n hide=0\n color=255;204;51\n numbers=0;1;2;3;4;5;6;10;13\n ... @rtype: list @return: list of dicts (one for each group) with the tags (name, type, size, hide, ...) as keys and their typecasted data as values (i.e. name will be a string, size will be an integer, etc) """ if 'seqgroups' not in self._data_block_dict: return ClansSeqgroupCollection() block = self._data_block_dict['seqgroups'] groups = [] for line in block: p, v = line.split('=', 1) if p == 'name': groups.append({'name': v}) elif p == 'numbers': ## empty groups with terminal semicolon ("numbers=;") contained an empty string in v.split(';') groups[-1][p] = [int(val) for val in [member for member in v.split(';')[:-1] if member != '']] else: groups[-1][p] = v return groups def _parse_pos(self): """ Parse a list of lines in the CLANS format \'INT FLOAT FLOAT FLOAT\'. @rtype: dict @return: a dict using the integers as keys and a (3,1)-array created from the three floats as values. """ if 'pos' not in self._data_block_dict: raise MissingBlockError( 'file contains no block. This is OK if the file does ' + 'not contain any sequences.') block = self._data_block_dict['pos'] return dict([(int(l.split()[0]), array([float64(val) for val in l.split()[1:]])) for l in block]) def _parse_hsp_att(self, mode): """ Parse a list of lines in the CLANS format \'INT INT: FLOAT\'. NOTE: some CLANS lines contain more than one float; we omit the additional numbers @param mode: either "hsp" or "att" depending on the type of tag to be parsed @type mode: str @rtype: dict @return: a dict using 2-tuples of the two integers as keys and the float as values """ if mode not in ("hsp", "att"): raise ValueError('mode must be either "hsp" or "att"') if mode not in self._data_block_dict: raise MissingBlockError( ('file contains no <{0}> block. This is OK if the file does ' + 'not contain any sequences or if none of the contained ' + 'sequences have any connections.').format(mode)) block = self._data_block_dict[mode] if mode == "hsp": return dict([(tuple([int(val) for val in line.split(':')[0].split()]), float(line.split(':')[1].split(' ')[0])) for line in block]) else: return dict([(tuple([int(val) for val in line.split(' ')[:2]]), float(line.split(' ')[2])) for line in block]) def _parse_mtx(self): """ Parse a list of lines in the CLANS format. @rtype: dict @return: a dict using 2-tuples of the two integers as keys and the float as values """ if 'mtx' not in self._data_block_dict: raise MissingBlockError( 'file contains no block. This is OK if the file does ' + 'not contain any sequences or if none of the contained ' + 'sequences have any connections.') block = self._data_block_dict['mtx'] return dict([((i, j), float(entry)) for i, line in enumerate(block) for j, entry in enumerate(line.split(';')[:-1]) if float(entry) != 0]) class ClansFileBuilder(object): """ Base abstract files for building a file in CLANS format. Defines a common step-wise interface according to the Builder pattern. @param output: output stream (this is where the product is constructed) @type output: stream """ __metaclass__ = ABCMeta def __init__(self, output): if not hasattr(output, 'write'): raise TypeError(output) self._out = output @property def output(self): """ Destination stream @rtype: stream """ return self._out def write(self, text): """ Write a chunk of text """ self._out.write(text) def writeline(self, text): """ Write a chunk of text and append a new line terminator """ self._out.write(text) self._out.write('\n') @abstractmethod def add_param_block(self, block_data): pass @abstractmethod def add_rotmtx_block(self, block_data): pass @abstractmethod def add_seq_block(self, block_data): pass @abstractmethod def add_seqgroups_block(self, block_data): pass @abstractmethod def add_pos_block(self, block_data): pass @abstractmethod def add_hsp_block(self, block_data): pass class ClansFileWriter(ClansFileBuilder): """ Class for serializing a L{Clans} instance to a file in CLANS format. @param output: the output stream @type output: stream """ def __init__(self, output): super(ClansFileWriter, self).__init__(output) def serialize(self, clans_instance): """ Creates a CLANS file containing all data from C{clans_instance} @param clans_instance: the source of the data to be serialized @type clans_instance: a L{Clans} instance """ self.add_sequences_line(clans_instance) self.add_param_block(clans_instance) self.add_rotmtx_block(clans_instance) self.add_seq_block(clans_instance) self.add_seqgroups_block(clans_instance) self.add_pos_block(clans_instance) self.add_hsp_block(clans_instance) def add_sequences_line(self, clans_instance): """ Appends the \'sequences=<#sequences>\' line to the output. @param clans_instance: the source of the data to be serialized @type clans_instance: a L{Clans} instance """ self.writeline('sequences={0}'.format(len(clans_instance.entries))) def add_param_block(self, clans_instance): """ Appends a data CLANS file block to the output. @param clans_instance: the source of the data to be serialized @type clans_instance: a L{Clans} instance """ param_block = clans_instance.params._to_clans_param_block() self.write(param_block) def add_rotmtx_block(self, clans_instance): """ Appends a data CLANS file block to the output. @param clans_instance: the source of the data to be serialized @type clans_instance: a L{Clans} instance @raise ValueError: if self.clans_instance.rotmtx is no 3x3 numpy.array """ rotmtx = clans_instance.rotmtx if rotmtx is None: return if rotmtx.shape != (3, 3): raise ValueError('rotmtx must be a 3x3 array') self.writeline('') self.write('\n'.join( ['{0};{1};{2};'.format(*tuple(rotmtx[i])) for i in range(3)])) self.write('\n') self.writeline('') def add_seq_block(self, clans_instance): """ Appends a data CLANS file block to the output. @param clans_instance: the source of the data to be serialized @type clans_instance: a L{Clans} instance """ self.writeline('') self.write(''.join([e.output_string_seq() for e in clans_instance.entries])) self.writeline('') def add_seqgroups_block(self, clans_instance): """ Appends a data CLANS file block to the output. @param clans_instance: the source of the data to be serialized @type clans_instance: a L{Clans} instance """ seqgroups = clans_instance.seqgroups if seqgroups is not None and len(seqgroups) > 0: self.writeline('') self.write('\n'.join([s.output_string() for s in seqgroups])) self.write('\n') self.writeline('') def add_pos_block(self, clans_instance): """ Appends a data CLANS file block to the output. @param clans_instance: the source of the data to be serialized @type clans_instance: a L{Clans} instance """ self.writeline('') self.write('\n'.join([e.output_string_pos() for e in clans_instance.entries])) self.write('\n') self.writeline('') def add_hsp_block(self, clans_instance): """ Appends a data CLANS file block to the output. If the CLANS instance has hsp_att_mode=="att" we add a data block which has the same format. @param clans_instance: the source of the data to be serialized @type clans_instance: a L{Clans} instance """ self.writeline('<{0}>'.format(clans_instance._hsp_att_mode)) ## sorting is not necessary, but makes a nicer looking clans file idToEntryMapping = [(e.get_id(), e) for e in clans_instance.entries] idToEntryMapping.sort(key=operator.itemgetter(0)) entryToIdMapping = dict([(entry, identifier) for (identifier, entry) in idToEntryMapping]) for i, (entry1_id, entry1) in enumerate(idToEntryMapping): ## sort list of hsp targets by id hspTargets = [(entryToIdMapping[entry2], pvalue) for (entry2, pvalue) in entry1.hsp.items()] hspTargets.sort(key=operator.itemgetter(0)) for (entry2_id, pvalue) in hspTargets: if entry1_id >= entry2_id: continue line_format = '{0} {1}:{2}\n' if clans_instance._hsp_att_mode == "att": line_format = '{0} {1} {2}\n' self.write( line_format.format(entry1_id, entry2_id, repr(pvalue))) self.writeline(''.format(clans_instance._hsp_att_mode)) class ClansParams(object): """ Class for handling L{Clans} parameters. See L{ClansParams}._DEFAULTS for accepted parameter names. @kwparam **kw: parameters as C{kw[parameter_name] = parameter_value} @raise KeyError: if a supplied parameter name is not known (i.e. it is not a key in _DEFAULTS) """ _DEFAULTS = {'attfactor': 10.0, 'attvalpow': 1, 'avgfoldchange': False, 'blastpath': 'blastall -p blastp', 'cluster2d': False, 'colors': ((0.0, (230, 230, 230)), (0.1, (207, 207, 207)), (0.2, (184, 184, 184)), (0.3, (161, 161, 161)), (0.4, (138, 138, 138)), (0.5, (115, 115, 115)), (0.6, (92, 92, 92)), (0.7, (69, 69, 69)), (0.8, (46, 46, 46)), (0.9, (23, 23, 23))), 'complexatt': True, 'cooling': 1.0, 'currcool': 1.0, 'dampening': 0.2, 'dotsize': 2, 'formatdbpath': 'formatdb', 'groupsize': 4, 'maxmove': 0.1, 'minattract': 1.0, 'ovalsize': 10, 'pval': 1.0, 'repfactor': 5.0, 'repvalpow': 1, 'showinfo': True, 'usefoldchange': False, 'usescval': False, 'zoom': 1.0} def __init__(self, strict=True, **kw): self.set_default_params() for param_name, param_value in kw.items(): if param_name not in self._DEFAULTS and strict: raise KeyError('parameter {0} (value: {1}) unknown'.format( param_name, param_value)) self.__setattr__(param_name, param_value) @property def complexatt(self): """ if True, complex attraction computations are used. raises ValueError if set to non-boolean value @rtype: bool """ return self._complexatt @complexatt.setter def complexatt(self, value): if not isinstance(value, bool): raise ValueError(('complexatt cannot be {0} (accepted values: True' + '/False)').format(value)) self._complexatt = value @property def attfactor(self): """ factor in the attractive force raises ValueError if C{value} is not castable to float @rtype: float """ return self._attfactor @attfactor.setter def attfactor(self, value): self._attfactor = float(value) @property def attvalpow(self): """ exponent in the attractive force raises ValueError if C{value} is not castable to float @rtype: float """ return self._attvalpow @attvalpow.setter def attvalpow(self, value): self._attvalpow = float(value) @property def repfactor(self): """ factor in the repulsive force raises ValueError if C{value} is not castable to float @rtype: float """ return self._repfactor @repfactor.setter def repfactor(self, value): self._repfactor = float(value) @property def repvalpow(self): """ exponent in the repulsive force raises ValueError if C{value} is not castable to float @rtype: float """ return self._repvalpow @repvalpow.setter def repvalpow(self, value): self._repvalpow = float(value) @property def cluster2d(self): """ if True, clustering is done in 2D. Else in 3D. raises ValueError if set to non-boolean value @rtype: bool """ return self._cluster2d @cluster2d.setter def cluster2d(self, value): if not isinstance(value, bool): raise ValueError(('cluster2d cannot be {0} (accepted values: True' + '/False)').format(value)) self._cluster2d = value @property def pval(self): """ p-value cutoff that determines which connections are considered for the attractive force raises ValueError if C{value} is not castable to float @rtype: float """ return self._pval @pval.setter def pval(self, value): self._pval = float(value) @property def maxmove(self): """ maximal sequence (i.e. dot in the clustermap) movement per round raises ValueError if C{value} is not castable to float @rtype: float """ return self._maxmove @maxmove.setter def maxmove(self, value): self._maxmove = float(value) @property def usescval(self): """ parameter with unclear function. Check in Clans. raises ValueError if set to non-boolean value @rtype: bool """ return self._usescval @usescval.setter def usescval(self, value): if not isinstance(value, bool): raise ValueError(('usescval cannot be {0} (accepted values: True' + '/False)').format(value)) self._usescval = value @property def cooling(self): """ parameter with unclear function. Check in Clans. raises ValueError if C{value} is not castable to float @rtype: float """ return self._cooling @cooling.setter def cooling(self, value): self._cooling = float(value) @property def currcool(self): """ parameter with unclear function. Check in Clans. raises ValueError if C{value} is not castable to float @rtype: float """ return self._currcool @currcool.setter def currcool(self, value): self._currcool = float(value) @property def dampening(self): """ parameter with unclear function. Check in Clans. raises ValueError if C{value} is not castable to float @rtype: float """ return self._dampening @dampening.setter def dampening(self, value): self._dampening = float(value) @property def minattract(self): """ parameter with unclear function. Check in Clans. raises ValueError if C{value} is not castable to float @rtype: float """ return self._minattract @minattract.setter def minattract(self, value): self._minattract = float(value) @property def blastpath(self): """ path to the BLAST executable for protein-protein comparisons. BLAST+ is currently not supported by Clans. raises ValueError if C{value} is not a string @rtype: str """ return self._blastpath @blastpath.setter def blastpath(self, value): if not isinstance(value, csb.core.string): raise ValueError(('blastpath cannot be {0} (accepted values: ' + 'strings)').format(value)) self._blastpath = value @property def formatdbpath(self): """ path to the formatdb executable of BLAST. raises ValueError if C{value} is not a string @rtype: str """ return self._formatdbpath @formatdbpath.setter def formatdbpath(self, value): if not isinstance(value, csb.core.string): raise ValueError(('formatdbpath cannot be {0} (accepted values: ' + 'strings)').format(value)) self._formatdbpath = value @property def showinfo(self): """ if True, additional data (rotation matrix) is shown in the clustring window) raises ValueError if set to non-boolean value @rtype: bool """ return self._showinfo @showinfo.setter def showinfo(self, value): if not isinstance(value, bool): raise ValueError(('showinfo cannot be {0} (accepted values: True' + '/False)').format(value)) self._showinfo = value @property def zoom(self): """ zoom value (1.0 == not zoomed) raises ValueError if C{value} is not castable to float @rtype: float """ return self._zoom @zoom.setter def zoom(self, value): self._zoom = float(value) @property def dotsize(self): """ size of the central dot representing each sequence in the clustermap raises ValueError if C{value} is not castable to int @rtype: int """ return self._dotsize @dotsize.setter def dotsize(self, value): self._dotsize = int(value) @property def ovalsize(self): """ size of the circle around selected sequences raises ValueError if value not castable to int @rtype: int """ return self._ovalsize @ovalsize.setter def ovalsize(self, value): self._ovalsize = int(value) @property def groupsize(self): """ default for the size of circles that mark newly created groups raises ValueError if C{value} is not castable to int @rtype: int """ return self._groupsize @groupsize.setter def groupsize(self, value): self._groupsize = int(value) @property def usefoldchange(self): """ parameter with unclear function. Check in Clans. raises ValueError if set to non-boolean value @rtype: bool """ return self._usefoldchange @usefoldchange.setter def usefoldchange(self, value): if not isinstance(value, bool): raise ValueError(('usefoldchange cannot be {0} (accepted values: ' + 'True/False)').format(value)) self._usefoldchange = value @property def avgfoldchange(self): """ parameter with unclear function. Check in Clans. raises ValueError if set to non-boolean value @rtype: bool """ return self._avgfoldchange @avgfoldchange.setter def avgfoldchange(self, value): if not isinstance(value, bool): raise ValueError(('avgfoldchange cannot be {0} (accepted values: ' + 'True/False)').format(value)) self._avgfoldchange = value @property def colors(self): """ colors that define the coloring for different p-values/attractions raises ValueError if set to s.th. else than a 10-tuple of 2-tuples @rtype: tuple """ return self._colors @colors.setter def colors(self, value): if not isinstance(value, tuple): raise ValueError('colors must be a tuple') if len(value) != 10: raise ValueError('colors must be a 10-tuple') lengths = [len(v) for v in value] if len(set(lengths)) != 1 or lengths[0] != 2: raise ValueError('each item of colors must be a 2-tuple') self._colors = value def set_default_params(self): """ Sets the parameters to CLANS default values. See L{ClansParams}._DEFAULTS. """ for k, v in self._DEFAULTS.items(): if k == 'colors': continue self.__setattr__(k, v) tmp_list = [] for i, (cutoff, color) in enumerate(ClansParams._DEFAULTS['colors']): tmp_list.append((cutoff, Color(*color))) self.colors = tuple(tmp_list) def _to_clans_param_block(self): """ Creates a param block for a CLANS file from the L{ClansParams} values. @return: a CLANS file format [data] block @rtype: str """ param_dict = {} for param_name in sorted(ClansParams._DEFAULTS): if param_name == 'colors': ## divide 'colors' into 'colorcutoffs' and 'colorarr' param_dict['colorcutoffs'] = ''.join( ['{0:.2f};'.format(cutoff) for cutoff, color in self.colors]) param_dict['colorarr'] = ''.join( ['({0}):'.format(color.to_clans_color()) for cutoff, color in self.colors]) continue if param_name in ('avgfoldchange', 'cluster2d', 'complexatt', 'showinfo', 'usefoldchange', 'usescval'): param_dict[param_name] = ['false', 'true'][ self.__getattribute__(param_name)] continue param_dict[param_name] = self.__getattribute__(param_name) param_block_string = '\n' param_block_string += '\n'.join( ['{0}={1}'.format(param_name, param_dict[param_name]) for param_name in sorted(param_dict)]) param_block_string += '\n\n' return param_block_string class ClansEntryCollection(csb.core.ReadOnlyCollectionContainer): """ Read-only container for holding (and internally managing) L{ClansEntry} instances. """ def __init__(self): super(ClansEntryCollection, self).__init__(type=ClansEntry) def _remove_item(self, item): """ Removes {item} from the collection. @param item: the item to be removed @type item: a L{ClansEntry} instance @raises TypeError: if {item} is not a L{ClansEntry} instance """ if self._type: if not isinstance(item, self._type): raise TypeError("Item {0} is not of the required {1} type.".format( item, self._type.__name__)) self._items.remove(item) def _sort(self, key=None): """ Sort entries by their {name} or by a custom key function. @Note: If the L{ClansEntryCollection} is part of a L{Clans} instance, use L{Clans.sort} instead to avoid silently corrupting the index in L{Clans._idx}. @param key: None to sort by name, a custom key function else @type key: function """ if key is None: key = lambda entry: entry.name self._items.sort(key=key) class ClansSeqgroupCollection(csb.core.ReadOnlyCollectionContainer): """ Read-only container for holding (and internally managing) L{ClansSeqgroup} instances. """ def __init__(self): super(ClansSeqgroupCollection, self).__init__(type=ClansSeqgroup) def _remove_item(self, item): """ Removes {item} from the collection. @param item: the item to be removed @type item: a L{ClansSeqgroup} instance @raises TypeError: if {item} is not a L{ClansSeqgroup} instance """ if self._type: if not isinstance(item, self._type): raise TypeError("Item {0} is not of the required {1} type.".format( item, self._type.__name__)) self._items.remove(item) class Clans(object): """ Class for holding and manipulating data from one CLANS file. Initialization is always done as empty clustermap with default parameters. """ def __init__(self): self._filename = None self._params = ClansParams() self._rotmtx = None self.set_default_rotmtx() self._hsp_att_mode = "hsp" self._entries = ClansEntryCollection() self._seqgroups = ClansSeqgroupCollection() self._idx = None '''Index dict for fast access to entry positions''' self._has_good_index = False def __repr__(self): return 'Clans object: {0} sequences; {1} seqgroups'.format( len(self), len(self.seqgroups)) __str__ = __repr__ def __len__(self): return len(self.entries) def __getitem__(self, index): return self.entries[index] def __setitem__(self, index, data): self.entries[index] = data self._has_good_index = False @property def filename(self): """ file from which the data was parsed @rtype: str or None """ return self._filename @property def params(self): """ L{ClansParams} that contains the parameters set for this L{Clans} instance. @rtype: L{ClansParams} """ return self._params @property def rotmtx(self): """ 3x3 rotation matrix that indicates the rotation state of the clustermap raises ValueError if rotation matrix shape is not 3x3 @rtype: numpy.array """ return self._rotmtx @rotmtx.setter def rotmtx(self, value): if value.shape != (3, 3): raise ValueError('rotation matrix needs to be a 3x3 numpy array') self._rotmtx = value @property def entries(self): """ list of clustermap L{ClansEntry}s. @rtype: list """ return self._entries @property def seqgroups(self): """ list of L{ClansSeqgroup}s defined in the clustermap. @rtype: list """ return self._seqgroups def set_default_rotmtx(self): """ Resets the rotation matrix (rotmtx) to no rotation. """ self.rotmtx = eye(3) def _update_index(self): """ Creates an index of L{ClansEntry}s to their position in the L{Clans} instance. The index is used to allow for fast access via L{ClansEntry.get_id} and was introduced to get a better L{Clans}.write() performance, which suffered from excessive entry.get_id() calls during HSP block generation (see L{ClansFileWriter.add_hsp_block}). @raises DuplicateEntryError: if two entries have the same name, sequence, and coordinates """ unique_ids = [e._get_unique_id() for e in self] if len(unique_ids) != len(set(unique_ids)): for i, entry in enumerate(unique_ids): if unique_ids.count(entry) != 1: raise DuplicateEntryError( '{0} is contained multiple times in this Clans instance'.format( repr(self.entries[i]))) self._idx = dict(zip(unique_ids, range(len(self)))) self._has_good_index = True def initialize(self): """Initializes the coordinates of all entries with random numbers in [-1, 1].""" [entry.initialize_coordinates() for entry in self] def sort(self, key=None): """ Sorts the L{ClansEntry}s by their name or by a custom comparison function. @param key: a custom key function @type key: function """ self._entries._sort(key) self._has_good_index = False def add_group(self, group, members=None): """ Adds a new group. @param group: the new group @type group: L{ClansSeqgroup} instance @param members: L{ClansEntry} instances to be in the new group @type members: list @raise ValueError: if group is no ClansSeqgroup instance """ self.seqgroups._append_item(group) if members is not None: [group.add(member) for member in members] def remove_group(self, group): """ Removes a group. @param group: the new group @type group: L{ClansSeqgroup} instance """ self.seqgroups._remove_item(group) [group.remove(member) for member in group.members[:]] def append_groups_from(self, other): ''' Append the L{ClansSeqgroup}-s of C{other} that contain at least one entry that corresponds to an entry in this instance. Entries are compared by their name only! Groups without any matching members in this instance are not created in the local instance. @param other: the source of the new group definitions @type other: L{Clans} instance ''' for group in other.seqgroups: new_group = ClansSeqgroup(name=group.name, type=group.type, size=group.size, hide=group.hide, color=group.color) for member in group.members: try: new_member = self.get_entry(member.name, pedantic=True) except ValueError: # no entry with this name found continue except DuplicateEntryNameError: raise DuplicateEntryNameError('multiple entries with identical name: {0}'.format(member.name)) new_group.add(new_member) if len(new_group.members) > 0: self.add_group(new_group) def add_entry(self, entry): """ Adds an new entry. @param entry: the new entry @type entry: L{ClansEntry} instance @raise ValueError: if C{entry} is no L{ClansEntry} instance """ if not isinstance(entry, ClansEntry): raise ValueError('entries need to be L{ClansEntry} instances') self.entries._append_item(entry) entry._parent = self self._has_good_index = False def remove_entry_by_name(self, entry_name): """ Removes an entry fetched by its name. @param entry_name: name of the entry that shall be removed @type entry_name: string """ entry = self.get_entry(entry_name, True) self.remove_entry(entry) def remove_entry(self, entry): """ Removes an entry. @param entry: the entry that shall be removed @type entry: L{ClansEntry} instance """ for other_entry in entry.hsp.keys(): other_entry.remove_hsp(entry) groups = [g for g in entry.groups] for g in groups: g.remove(entry) remove_groups = [g for g in self.seqgroups if g.is_empty()] [self.seqgroups._remove_item(g) for g in remove_groups] self.entries._remove_item(entry) self._has_good_index = False def get_entry(self, name, pedantic=True): """ Checks if an entry with name C{name} exists and returns it. @param name: name of the sought entry @type name: str @param pedantic: If True, a ValueError is raised if multiple entries with name name are found. If False, returns the first one. @type pedantic: bool @raise ValueError: if no entry with name C{name} is found @raise DuplicateEntryNameError: if multiple entries with name C{name} are found and C{pedantic == True} @rtype: L{ClansEntry} @return: entry with name C{name} """ hits = [e for e in self.entries if e.name == name] if len(hits) == 1: return hits[0] elif len(hits) > 1: if pedantic: raise DuplicateEntryNameError( 'multiple entries have name \'{0}\''.format(name)) return hits[0] else: raise ValueError('ClansEntry {0} does not exist.'.format(name)) def restrict_to_max_pvalue(self, cutoff): """ removes all L{ClansEntry}s that have no connections above the C{cutoff} @param cutoff: the cutoff @type cutoff: float """ ## loop to hit entries that have no HSPs left after the previous round removed_entries = [] # all removed entries go here remove_us = ['first_loop_round_starter'] while len(remove_us) > 0: remove_us = [] # entries removed this round for entry in self.entries: hsp_values = entry.hsp.values() if len(hsp_values) == 0 or min(hsp_values) >= cutoff: remove_us.append(entry) removed_entries.append(entry) [self.remove_entry(e) for e in remove_us if e in self] return removed_entries def restrict(self, keep_names): """ Removes all entries whose name is not in keep_names @param keep_names: names of entries that shall be kept @type keep_names: iterable """ [self.remove_entry(entry) for entry in [e for e in self.entries if e.name not in keep_names]] def write(self, filename): """ writes the L{Clans} instance to a file in CLANS format @param filename: the target file\'s name @type filename: str """ with open(filename, 'w') as stream: writer = ClansFileWriter(stream) writer.serialize(self) class ClansEntry(object): """ Class holding the data of one CLANS sequence entry. @param name: the entry name @type name: str @param seq: the entry\'s amino acid sequence @type seq: str @param coords: coordinates in 3D space @type coords: iterable with 3 items @param parent: parent of this entry @type parent: L{Clans} instance """ def __init__(self, name=None, seq='', coords=None, parent=None): self._name = name self._seq = seq if coords is None: self.initialize_coordinates() else: self._coords = coords self._parent = parent self._groups = [] self._hsp = {} def __repr__(self): if self.coords is None: coords_string = 'NoCoordsSet' else: coords_string = '({0:.2f}, {1:.2f}, {2:.2f})'.format( *tuple(self.coords)) groups = 'not in a group' if len(self.groups) > 0: groups = 'groups: {0}'.format( ', '.join([g.name for g in self.groups])) return 'ClansEntry "{0}": {1} '.format( self.name, '; '.join((coords_string, groups))) @property def name(self): """ name of the entry raises ValueError if C{value} is not a string @rtype: string """ return self._name @name.setter def name(self, value): if not isinstance(value, csb.core.string): raise ValueError(('name cannot be {0} (accepted values: ' + 'strings)').format(value)) self._name = value @property def seq(self): """ protein sequence of the entry raises ValueError if C{value} is not a string @rtype: string """ return self._seq @seq.setter def seq(self, value): if not isinstance(value, csb.core.string): raise ValueError(('seq cannot be {0} (accepted values: ' + 'strings)').format(value)) self._seq = value @property def coords(self): """ entry coordinates in 3D space raises ValueError if C{value} is not an iterable with 3 items @rtype: string """ return self._coords @coords.setter def coords(self, value): if len(value) != 3: raise ValueError(('coords cannot be {0} (accepted values: ' + 'iteratables with 3 items)').format(value)) self._coords = value @property def parent(self): """ L{Clans} instance that parents this L{ClansEntry} @rtype: L{Clans} """ return self._parent @property def groups(self): """ L{ClansSeqgroup}s that contain the entry @rtype: list """ return self._groups @property def hsp(self): """ connections between this and another L{ClansEntry} @rtype: dict """ return self._hsp def get_id(self): """ Returns the id of the current entry. Note: the first call to this method triggers L{Clans._update_index}, which will make it appear slower than successive calls. @rtype: str @return: the entrys\' id is returned unless it has no parent in which case -1 is returned """ if self.parent is None: return -1 if not self.parent._has_good_index: self.parent._update_index() return self.parent._idx[self._get_unique_id()] def _get_unique_id(self): """ Returns a >>more or less<< unique ID (however this is not guaranteed to be really unique) consisting of the name, sequence, and coordinates of the entry. If two entries have the same 'unique' id,L{Clans._update_index} will raise a DuplicateEntryError. @rtype: str @return: a more or less unique id """ return '{0.name}<###>{0.seq}<###>{0.coords}'.format(self) def initialize_coordinates(self): """Sets the coordinates to random numbers in [-1, 1]""" self.coords = random.random(3) * 2 - 1 def add_hsp(self, other, value): """ Creates an HSP from self to other with the given value. @param other: the other entry @type other: L{ClansEntry} instance @param value: the value of the HSP @type value: float """ self.hsp[other] = value other.hsp[self] = value def remove_hsp(self, other): """ Removes the HSP between C{self} and C{other}; if none exists, does nothing. @param other: the other entry @type other: L{ClansEntry} instance """ if other in self.hsp: self.hsp.pop(other) if self in other.hsp: other.hsp.pop(self) def output_string_seq(self): """ Creates the CLANS block format representation of the entry. @rtype: str @return: entrys\' representation in CLANS block format """ return '>{0}\n{1}\n'.format(self.name, self.seq) def output_string_pos(self): """ Create the CLANS block format representation of the entry. @rtype: str @return: entrys\' representation in CLANS block format """ return '{0} {1:.8f} {2:.8f} {3:.8f}'.format( *tuple([self.get_id()] + list(self.coords))) def output_string_hsp(self): """ Creates the CLANS block format representation of the entry. @rtype: str @return: entrys\' representation in CLANS block format """ return '\n'.join(['{0} {1}:{2:.8f}'.format(self.get_id(), other.get_id(), value) for (other, value) in self.hsp.items()]) class ClansSeqgroup(object): """ Class holding the data of one CLANS group (seqgroup). @kwparam name: name of the seqgroup @type name: string @kwparam type: symbol used to represent the seqgroup in the graphical output @type type: int @kwparam size: size of the symbol used to represent the seqgroup in the graphical output @type size: int @kwparam hide: if True, the seqgroup\'s symbols in the graphical output are not drawn; default: False @type hide: bool @kwparam color: color of the seqgroup @type color: L{Color} or string formatted like \'x;y;z\' @kwparam members: list of members of this seqgroup @type members: list """ def __init__(self, **kw): self._name = None self.name = kw.pop('name', 'NO NAME') self._type = None self.type = kw.pop('type', 0) self._size = None self.size = kw.pop('size', 4) self._hide = None self.hide = kw.pop('hide', False) self._color = None self.color = kw.pop('color', (255, 255, 255)) self._members = [] if 'members' in kw: for member in kw['members']: self.add(member) def __repr__(self): return ('ClansSeqgroup {0.name}: type: {0.type}; size: {0.size}; hide:' + ' {0.hide}; color: {1}; #members: {2}').format( self, self.color.to_clans_color(), len(self.members)) def __len__(self): return len(self.members) @property def name(self): """ name of the seqgroup raises ValueError if C{value} is no string @rtype: string """ return self._name @name.setter def name(self, value): if not isinstance(value, csb.core.string): raise ValueError('name must be a string') self._name = value @property def type(self): """ symbol used to represent the seqgroup in the graphical output raises ValueError if C{value} is not castable to int @rtype: int """ return self._type @type.setter def type(self, value): self._type = int(value) @property def size(self): """ size of the symbol used to represent the seqgroup in the graphical output raises ValueError if C{value} is not castable to int @rtype: int """ return self._size @size.setter def size(self, value): self._size = int(value) @property def hide(self): """ if True, the seqgroup\'s symbols in the graphical output are not drawn raises ValueError if C{value} is no bool @rtype: int """ return self._hide @hide.setter def hide(self, value): if not isinstance(value, bool): raise ValueError(('hide cannot be {0} (accepted values: ' + 'True/False)').format(value)) self._hide = value @property def color(self): """ color of the seqgroup raises ValueError if set to a wrongly formatted string (correct: \'{r};{g};{b}\') @rtype: L{Color} """ return self._color @color.setter def color(self, value, separator=';'): # set values to those of existing Color instance if isinstance(value, Color): self._color = value return ## parse color from string in format 'r;g;b' if isinstance(value, csb.core.string): self._color = Color.from_string(value) return # parse 3-item iterables like (3, 5, 6) if len(value) == 3: self._color = Color(*tuple(map(int, value))) return raise ValueError('cannot parse color from \'{0}\''.format(value)) @property def members(self): """ the members of this seqgroup @rtype: list """ return self._members def is_empty(self): """ Checks if the group contains entries. @rtype: bool @return: True if the group contains no entries, else False. """ return len(self) == 0 def add(self, new_member): """ Adds entry C{new_member} to this L{ClansSeqgroup}. @Note: L{ClansEntry}-s added using this method that are not part of the main L{Clans} instance need to be added to the L{Clans} instance manually. @param new_member: the member that shall be added to this L{ClansSeqgroup} @type new_member: L{ClansEntry} instance @raise TypeError: if C{new_member} is no L{ClansEntry} instance @raise ValueError: if C{new_member} is already contained in this L{ClansSeqgroup} """ if not isinstance(new_member, ClansEntry): raise TypeError('only ClansEntry instances can be added as ' + 'group members') if self.members.count(new_member) > 0: raise ValueError(('entry {0.name} is already contained in this ' + 'seqgroup').format(new_member)) self.members.append(new_member) new_member.groups.append(self) def remove(self, member): """ Removes L{ClansEntry} C{member} from this group. @param member: the member to be removed @type member: a L{ClansEntry} instance @raise TypeError: if C{member} is no L{ClansEntry} instance @raise ValueError: if C{member} is not part of this L{ClansSeqgroup} """ if not isinstance(member, ClansEntry): raise TypeError('argument must be a ClansEntry instance') if self.members.count(member) == 0: raise ValueError(('"{0.name}" is not a member of this ' + 'seqgroup').format(member)) self.members.remove(member) member.groups.remove(self) def output_string(self): """ Creates the CLANS block format representation of the group. @rtype: str @return: entrys\' representation in CLANS block format """ sorted_members = sorted([m.get_id() for m in self.members]) return ('name={0.name}\ntype={0.type}\nsize={0.size}\nhide={1}' + '\ncolor={2}\nnumbers={3}').format( self, int(self.hide), self.color.to_clans_color(), ';'.join([str(val) for val in sorted_members]) + ';') python-csb-1.2.3+dfsg.orig/csb/bio/io/__init__.py0000666000000000000000000000133212266476572020243 0ustar rootroot""" I/O for various biological file formats. """ from csb.bio.io.hhpred import HHOutputParser, HHProfileParser from csb.bio.io.hhpred import HHpredOutputParser, HHpredProfileParser from csb.bio.io.clans import ClansParser, ClansFileWriter from csb.bio.io.wwpdb import StructureParser, AsyncStructureParser, PDBHeaderParser from csb.bio.io.fasta import SequenceParser, PDBSequenceParser from csb.bio.io.dssp import DSSPParser, StrideParser __all__ = ['HHOutputParser', 'HHProfileParser', 'ClansParser', 'HHpredOutputParser', 'HHpredProfileParser', 'ISitesParser', 'StructureParser', 'AsyncStructureParser', 'PDBHeaderParser', 'SequenceParser', 'PDBSequenceParser', 'DSSPParser', 'StrideParser'] python-csb-1.2.3+dfsg.orig/csb/bio/io/svg.py0000666000000000000000000001647212266476572017316 0ustar rootroot""" Build SVG diagrams from various csb objects. """ import math import csb.core from csb.bio.structure import SecondaryStructure, SecStructures class SSCartoonBuilder(object): """ Creates 2D vector diagrams from L{SecondaryStructure} objects. @param ss: source secondary structure (either a SS string or a SS object) @type ss: str or L{SecondaryStructure} @param width: output width of the diagram in pixels @type width: int @param height: output height of the diagram in pixels @type height: int @param thickness: stroke-width (2px by default) @param helix: SVG color for helicies (red by default) @param strand: SVG color for strands (blue by default) @param coil: SVG color for coils (orange by default) @param gap: SVG color for gaps (grey by default) @param cap: stroke-linecap (round by default) """ def __init__(self, ss, width, height, thickness='2px', helix='#C24641', strand='#6698FF', coil='#FF8C00', gap='#E0E0E0', cap='round'): if ss: if isinstance(ss, csb.core.string): self._ss = SecondaryStructure(ss) else: self._ss = ss.clone() self._ss.to_three_state() self._residues = sum(e.length for e in self._ss) if self._residues == 0: raise ValueError('Zero-length secondary structure') else: raise ValueError('Invalid secondary structure') self.thickness = thickness self.helixcolor = helix self.strandcolor = strand self.coilcolor = coil self.gapcolor = gap self.cap = cap self._realwidth = float(width) self._width = self._realwidth - 2 # this is to compensate for antialiasing and rounded caps self._height = float(height) self._x = 0 self._y = 0 self._svg = '' def build(self): """ Build a SVG image using the current size and color settings. @return: SVG diagram @rtype: str (SVG document) """ self._x = 0 self._y = 0 self._svg = [r''' '''.format(self, self._height / 2.0)] for e in self._ss: if e.type == SecStructures.Helix: cartoon = self._helix(e.length) color = self.helixcolor elif e.type == SecStructures.Strand: cartoon = self._strand(e.length) color = self.strandcolor elif e.type == SecStructures.Coil: cartoon = self._coil(e.length) color = self.coilcolor elif e.type == SecStructures.Gap: cartoon = self._gap(e.length) color = self.gapcolor else: assert False, "Unhandled SS Type: {0!r}".format(e.type) path = r''' '''.format(color, self, cartoon) self._svg.append(path) self._svg.append(' ') self._svg.append('') return '\n'.join(self._svg) def _format(self, path): formatted = [] for i in path: if i == -0: i = 0 if isinstance(i, float): i = round(i, ndigits=7) if i == -0: i = 0 formatted.append('{0:.7f}'.format(i)) else: formatted.append(str(i)) return ' '.join(formatted) def _helix(self, length, arc_width=3.0): if length < 1: return '' helix_width = float(length) * self._width / self._residues helix_end = self._x + helix_width path = ['M', self._x, self._y, 'Q'] arcs = int(helix_width / arc_width) for i in range(1, arcs + 1): # quadratic bezier control points: sine curve's min, max and inflection points (0, 1, 0, -1, 0, 1 ...) # one arc is the curve from 0 to pi/2 if i < arcs: # inner arc self._x += arc_width self._y = math.sin(math.pi * i / 2) * (self._height / 2.0) path.append(self._x) path.append(self._y) else: # last arc; stretch it to make the helix pixel-precise, ending also at y=0 # also the number of arcs/controlpoints must be even, otherwise the path is broken # remaining pixels on x remainder = helix_end - self._x if i % 2 == 0: # even number of arcs, just extend the last arc with the remainder self._x += remainder self._y = 0 path.append(self._x) path.append(self._y) else: # odd number of arcs # 1) keep this arc at the expected y, but stretch it half of the x remainder self._x += remainder / 2.0 self._y = math.sin(math.pi * i / 2) * (self._height / 2.0) path.append(self._x) path.append(self._y) # 2) append a final arc, ending at [helix_end, 0] self._x += remainder / 2.0 self._y = 0 path.append(self._x) path.append(self._y) return self._format(path) def _strand(self, length, arrow_width=3.0): offset = 1.0 strand_width = float(length) * self._width / self._residues path = ['M', self._x, self._y, 'H'] self._x += strand_width path.append(self._x) if offset < arrow_width < strand_width: arrow_start = self._x - offset - arrow_width path.extend(['M', self._x - offset, self._y]) path.extend(['L', arrow_start, self._y + self._height / 9]) path.extend(['L', arrow_start, self._y - self._height / 9]) path.extend(['L', self._x - offset, self._y]) return self._format(path) def _coil(self, length): coil_width = float(length) * self._width / self._residues path = ['M', self._x, self._y, 'Q'] # first control point self._x += coil_width / 2.0 self._y = self._height / -2.0 path.append(self._x) path.append(self._y) # second self._x += coil_width / 2.0 self._y = 0 path.append(self._x) path.append(self._y) return self._format(path) def _gap(self, length): return self._strand(length, arrow_width=0) python-csb-1.2.3+dfsg.orig/csb/bio/io/fasta.py0000666000000000000000000005671712266476572017623 0ustar rootroot""" FASTA format sequence I/O. This module provides parsers and writers for sequences and alignments in FASTA format. The most basic usage is: >>> parser = SequenceParser() >>> parser.parse_file('sequences.fa') # collection of L{AbstractSequence}s This will load all sequences in memory. If you are parsing a huge file, then you could efficiently read the file sequence by sequence: >>> for seq in parser.read('sequences.fa'): ... # seq is an L{AbstractSequence} L{BaseSequenceParser} is the central class in this module, which defines a common infrastructure for all sequence readers. L{SequenceParser} is a standard implementation, and L{PDBSequenceParser} is specialized to read FASTA sequences with PDB headers. For parsing alignments, have a look at L{SequenceAlignmentReader} and L{StructureAlignmentFactory}. Finally, this module provides a number of L{OutputBuilder}s, which know how to write L{AbstractSequence} and L{AbstractAlignment} objects to FASTA files: >>> with open('file.fa', 'w') as out: builder = OutputBuilder.create(AlignmentFormats.FASTA, out) builder.add_alignment(alignment) builder.add_sequence(sequence) ... or you could instantiate any of the L{OutputBuilder}s directly. """ import csb.io import csb.core from abc import ABCMeta, abstractmethod from csb.bio.sequence import SequenceTypes, SequenceAlphabets, AlignmentFormats, SequenceError from csb.bio.sequence import SequenceAlignment, StructureAlignment, A3MAlignment from csb.bio.sequence import SequenceCollection, AbstractSequence, Sequence, RichSequence, ChainSequence class SequenceFormatError(ValueError): pass class BaseSequenceParser(object): """ FASTA parser template. Subclasses must implement the way FASTA strings are handled by overriding C{BaseSequenceParser.read_sequence}. @param product: sequence product factory (an L{AbstractSequence} subclass) @type product: type @param product_type: default L{SequenceTypes} member for the products @type product_type: L{EnumItem} """ __metaclass__ = ABCMeta def __init__(self, product=Sequence, product_type=SequenceTypes.Protein): self._product = None if not issubclass(product, AbstractSequence): raise TypeError(product) if not product_type.enum is SequenceTypes: raise TypeError(product_type) self._product = product self._type = product_type @property def product_factory(self): """ Factory used to build sequence products @rtype: class """ return self._product @property def product_type(self): """ Default sequence type of the products - a member of L{SequenceTypes} @rtype: enum item """ return self._type @abstractmethod def read_sequence(self, string): """ Parse a single FASTA string @return: a new sequence, created with L{BaseSequenceParser.product_factory} @rtype: L{AbstractSequence} @raise SequenceFormatError: on parse error """ pass def parse_string(self, fasta_string): """ Read FASTA sequences from an (m)FASTA-formatted string @param fasta_string: FASTA string to parse @type fasta_string: str @return: a list of L{Sequence}s @rtype: L{SequenceCollection} @raise SequenceFormatError: on parse error """ stream = csb.io.MemoryStream() stream.write(fasta_string) return self.parse_file(stream) def parse_file(self, fasta_file): """ Read FASTA sequences from a (m)FASTA file @param fasta_file: input FASTA file name or opened stream @type fasta_file: str, file @return: a list of L{Sequence}s @rtype: L{SequenceCollection} @raise SequenceFormatError: on parse error """ if isinstance(fasta_file, csb.core.string): stream = open(fasta_file) else: stream = fasta_file seqs = [] reader = csb.io.EntryReader(stream, AbstractSequence.DELIMITER, None) for entry in reader.entries(): seqs.append(self.read_sequence(entry)) return SequenceCollection(seqs) def read(self, fasta_file): """ Read FASTA sequences from an (m)FASTA file. @param fasta_file: input FASTA file name or opened stream @type fasta_file: str, file @return: efficient cursor over all L{Sequence}s (parse on demand) @rtype: iterator @raise SequenceFormatError: on parse error """ if isinstance(fasta_file, csb.core.string): stream = open(fasta_file) else: stream = fasta_file reader = csb.io.EntryReader(stream, AbstractSequence.DELIMITER, None) for entry in reader.entries(): yield self.read_sequence(entry) class SequenceParser(BaseSequenceParser): """ Standard FASTA parser. See L{BaseSequenceParser} for details. """ def read_sequence(self, string): lines = string.strip().splitlines() if not lines[0].startswith(AbstractSequence.DELIMITER): lines = [''] + lines if len(lines) < 2: raise SequenceFormatError('Empty FASTA entry') header = lines[0] id = header[1:].split()[0] sequence = ''.join(lines[1:]) return self.product_factory(id, header, sequence, self.product_type) class PDBSequenceParser(SequenceParser): """ PDB FASTA parser. Reads the PDB ID and sequence type from the header. See L{BaseSequenceParser} for more details. """ def read_sequence(self, string): seq = super(PDBSequenceParser, self).read_sequence(string) if not (seq.header and seq.id) or not (len(seq.id) in(5, 6) and seq.header.find('mol:') != -1): raise SequenceFormatError('Does not look like a PDB header: {0}'.format(seq.header)) seq.id = seq.id.replace('_', '') stype = seq.header.partition('mol:')[2].partition(' ')[0] try: seq.type = csb.core.Enum.parse(SequenceTypes, stype) except csb.core.EnumValueError: seq.type = SequenceTypes.Unknown return seq class A3MSequenceIterator(object): def __init__(self, sequences, insertion): self._temp = [] self._insertion = insertion for sequence in sequences: row = list(sequence.sequence) row.reverse() self._temp.append(row) def next(self): sequences = self._temp column = [ ] has_insertion = False for sequence in sequences: if len(sequence) > 0 and sequence[-1].islower(): has_insertion = True for sequence in sequences: try: if has_insertion and not sequence[-1].islower(): column.append(self._insertion) else: column.append(sequence.pop()) except IndexError: column.append('') if not any(column): raise StopIteration() return column def __iter__(self): return self def __next__(self): return self.next() class SequenceAlignmentReader(object): """ Sequence alignment parser. @param product_type: default L{SequenceTypes} member for the sequence products @type product_type: L{EnumItem} @param strict: if True, raise exception on duplicate sequence identifiers. See L{csb.bio.sequence.AbstractAlignment} for details @type strict: bool """ def __init__(self, product_type=SequenceTypes.Protein, strict=True): if not product_type.enum is SequenceTypes: raise TypeError(product_type) self._type = product_type self._strict = bool(strict) @property def product_type(self): """ Default sequence type of the alignment entries - a member of L{SequenceTypes} @rtype: enum item """ return self._type @property def strict(self): """ True if strict mode is enabled @rtype: bool """ return self._strict def read_fasta(self, string): """ Parse an alignment in multi-FASTA format. @param string: alignment string @type string: str @rtype: L{SequenceAlignment} """ parser = SequenceParser(RichSequence, self.product_type) sequences = parser.parse_string(string) return SequenceAlignment(sequences, strict=self.strict) def read_a3m(self, string): """ Parse an alignment in A3M format. @param string: alignment string @type string: str @rtype: L{A3MAlignment} """ alphabet = SequenceAlphabets.get(self.product_type) # parse all "mis-aligned" sequences as case-sensitive strings parser = SequenceParser(Sequence, self.product_type) sequences = parser.parse_string(string) # storage for expanded sequences s = [] for dummy in sequences: s.append([]) # expand all sequences with insertion characters and make them equal length for column in A3MSequenceIterator(sequences, str(alphabet.INSERTION)): for sn, char in enumerate(column): s[sn].append(char) # build normal sequence objects from the equalized sequence strings aligned_seqs = [] for sn, seq in enumerate(sequences): sequence = RichSequence(seq.id, seq.header, s[sn], self.product_type) aligned_seqs.append(sequence) return A3MAlignment(aligned_seqs, strict=self.strict) class StructureAlignmentFactory(object): """ Protein structure alignment parser. In order to construct the structural alignment, this factory needs a PDB structure provider: an object, whose C{provider.get} method returns a L{csb.bio.structute.Structure} for a given sequence identifier. Sequence identifiers on the other hand need to be split into 'accession number' and 'chain ID'. By default this is done using a standard PDB Entry ID factory, but clients are free to provide custom factories. An C{id_factory} must be a callable, which accepts a single string identifier and returns an EntryID object. @param provider: data source for all structures found in the alignment @type provider: L{csb.bio.io.wwpdb.StructureProvider} @param id_factory: callable factory, which transforms a sequence ID into a L{csb.bio.io.wwpdb.EntryID} object. By default this is L{csb.bio.io.wwpdb.EntryID.create}. @type id_factory: callable @param strict: if True, raise exception on duplicate sequence identifiers. See L{csb.bio.sequence.AbstractAlignment} for details @type strict: bool """ def __init__(self, provider, id_factory=None, strict=True): from csb.bio.io.wwpdb import EntryID if id_factory is None: id_factory = EntryID.create if not hasattr(id_factory, '__call__'): raise TypeError(id_factory) if not hasattr(provider, 'get'): raise TypeError(provider) self._type = SequenceTypes.Protein self._strict = bool(strict) self._provider = provider self._id_factory = id_factory @property def product_type(self): """ Default sequence type of the alignment rows - a member of L{SequenceTypes} @rtype: enum item """ return self._type @property def provider(self): """ Current L{csb.bio.io.wwpdb.StructureProvider} instance in use @rtype: L{StructureProvider} """ return self._provider @property def id_factory(self): """ Current L{csb.bio.io.wwpdb.EntryID} factory instance in use @rtype: L{EntryID} """ return self._id_factory @property def strict(self): """ True if strict mode is enabled @rtype: bool """ return self._strict def make_alignment(self, string): """ Build a protein structure alignment given a multi-FASTA string and the current structure C{provider}. @param string: alignment string @type string: str @rtype: L{SequenceAlignment} @raise SequenceError: when an aligned sequence is not a proper subsequence of its respective source PDB chain @raise StructureNotFoundError: if C{provider} can't provide a structure for a given sequence ID @raise InvalidEntryIDError: if a given sequence ID cannot be parsed """ entries = [] parser = SequenceParser(Sequence, self.product_type) sequences = parser.parse_string(string) for row in sequences: id = self.id_factory(row.id) chain = self.provider.get(id.accession).chains[id.chain] entry = self.make_entry(row, chain) entries.append(entry) return StructureAlignment(entries, strict=self.strict) def make_entry(self, row, chain): """ Build a protein structure alignment entry, given a sequence alignment entry and its corresponding source PDB chain. @param row: sequence alignment entry (sequence with gaps) @type row: L{AbstractSequence}, L{SequenceAdapter} @param chain: source PDB chain @type chain: L{csb.bio.structure.Chain} @return: gapped chain sequence, containing cloned residues from the source chain (except for the gaps) @rtype: L{ChainSequence} @raise SequenceError: when C{row} is not a proper subsequence of C{chain} """ offset = 1 residues = [] sequence = row.strip().sequence.upper() try: start = chain.sequence.index(sequence) + 1 except ValueError: raise SequenceError('{0}: not a subsequence of {1}'.format(row.id, chain.entry_id)) for rinfo in row.residues: if rinfo.type == row.alphabet.GAP: residues.append(rinfo) continue else: rank = start + offset - 1 assert chain.residues[rank].type == rinfo.type residues.append(chain.residues[rank].clone()) offset += 1 continue return ChainSequence(row.id, row.header, residues, chain.type) class OutputBuilder(object): """ Base sequence/alignment string format builder. @param output: destination stream, where the product is written. @type output: file @param headers: if False, omit headers @type headers: bool @note: File builders are not guaranteed to check the correctness of the product. It is assumed that the client of the builder knows what it is doing. """ __metaclass__ = ABCMeta _registry = {} def __init__(self, output, headers=True): if not hasattr(output, 'write'): raise TypeError(output) self._out = output self._headers = bool(headers) @staticmethod def create(format, *a, **k): """ Create an output builder, which knows how to handle the specified sequence/alignment C{format}. Additional arguments are passed to the builder's constructor. @param format: L{AlignmentFormats} member @type format: L{EnumItem} @rtype: L{OutputBuilder} """ if format not in OutputBuilder._registry: raise ValueError('Unhandled format: {0}'.format(format)) klass = OutputBuilder._registry[format] return klass(*a, **k) @staticmethod def register(format, klass): """ Register a new output builder. @param format: L{AlignmentFormats} member @type format: L{EnumItem} @param klass: builder class (L{OutputBuilder} sub-class) @type klass: type """ assert format not in OutputBuilder._registry assert issubclass(klass, OutputBuilder) OutputBuilder._registry[format] = klass @property def output(self): """ Destination stream @rtype: stream """ return self._out @property def headers(self): """ True if sequence headers will be written to the destination @rtype: bool """ return self._headers def write(self, text): """ Write a chunk of C{text} to the output stream. """ self._out.write(text) def writeline(self, text): """ Write a chunk of C{text}, followed by a newline terminator. """ self._out.write(text) self._out.write('\n') @abstractmethod def add_sequence(self, sequence): """ Format and append a new sequence to the product. @type sequence: L{AbstractSequence} """ pass def add_many(self, sequences): """ Format and append a collection of L{AbstractSequence}s to the product. @type sequences: iterable of L{AbstractSequence}s """ for s in sequences: self.add_sequence(s) @abstractmethod def add_alignment(self, alignment): """ Format and append an alignment to the product. @type alignment: L{AbstractAlignment} """ pass def add_separator(self, separator=''): """ Append a sequence separator to the product. """ self.writeline(separator) def add_comment(self, text, comment='#', length=120): """ Append a comment line to the product. @param text: comment text @type text: str @param comment: comment prefix @type comment: str @param length: maximal comment length @type length: int """ for i in range(0, len(text), length): self.write(comment) self.write(' ') self.write(text[i : i + length]) self.write('\n') class FASTAOutputBuilder(OutputBuilder): """ Formats sequences as standard FASTA strings. See L{OutputBuilder}. """ FORMAT = AlignmentFormats.FASTA def add_sequence(self, sequence): if self.headers: self.write(AbstractSequence.DELIMITER) self.writeline(sequence.header) insertion = str(sequence.alphabet.INSERTION) gap = str(sequence.alphabet.GAP) self.writeline(sequence.sequence.replace(insertion, gap)) def add_alignment(self, alignment): self.add_many(alignment.rows) class A3MOutputBuilder(OutputBuilder): """ Formats sequences as A3M strings. When appending an alignment, this builder will write all insertion-containing columns in lower case. Also, gap symbols are omitted if the respective columns contain insertions. See L{OutputBuilder}. """ FORMAT = AlignmentFormats.A3M def add_sequence(self, sequence): if self.headers: self.write(AbstractSequence.DELIMITER) self.writeline(sequence.header) self.writeline(sequence.sequence) def add_alignment(self, alignment): if isinstance(alignment, A3MAlignment): self._add_a3m(alignment) else: self._add_proper(alignment) def _add_a3m(self, alignment): for s in alignment.rows: if self.headers: self.write(AbstractSequence.DELIMITER) self.writeline(s.header) sequence = [] for ci in s.columns: if ci.residue.type != s.alphabet.INSERTION: char = str(ci.residue.type) if alignment.insertion_at(ci.column): sequence.append(char.lower()) else: sequence.append(char) else: continue self.writeline(''.join(sequence)) def _add_proper(self, alignment): for s in alignment.rows: if self.headers: self.write(AbstractSequence.DELIMITER) self.writeline(s.header) master = alignment.rows[1] sequence = [] for ci in s.columns: char = str(ci.residue.type) if master.columns[ci.column].residue.type == master.alphabet.GAP: if ci.residue.type == s.alphabet.GAP: continue else: sequence.append(char.lower()) else: sequence.append(char) self.writeline(''.join(sequence)) class PIROutputBuilder(OutputBuilder): """ Formats sequences as PIR FASTA strings, recognized by Modeller. See L{OutputBuilder} for general alignment documentation. """ FORMAT = AlignmentFormats.PIR def add_sequence(self, sequence): self._add(sequence, template=True) def add_alignment(self, alignment): for n, sequence in enumerate(alignment.rows, start=1): if n == 1: self.add_target(sequence) else: self.add_template(sequence) def add_target(self, sequence): self._add(sequence, template=False) def add_template(self, sequence): self._add(sequence, template=True) def _add(self, sequence, template=True): if self.headers: if template: type = 'structure' else: type = 'sequence' id = sequence.id start = end = '.' if hasattr(sequence, 'start') and hasattr(sequence, 'end'): start = sequence.start end = sequence.end header = 'P1;{0}\n{2}:{0}:{3}:{1}:{4}:{1}::::'.format(id[:-1], id[-1], type, start, end) self.write(AbstractSequence.DELIMITER) self.writeline(header) insertion = str(sequence.alphabet.INSERTION) gap = str(sequence.alphabet.GAP) self.write(sequence.sequence.replace(insertion, gap)) self.writeline('*') # register builders for klass in OutputBuilder.__subclasses__(): OutputBuilder.register(klass.FORMAT, klass) python-csb-1.2.3+dfsg.orig/csb/bio/fragments/0000755000000000000000000000000012300362004017453 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/bio/fragments/rosetta.py0000666000000000000000000003432012266476572021547 0ustar rootroot""" Rosetta fragment libraries. This module defines the L{RosettaFragmentMap} objects, which describes a fragment library in Rosetta NNmake format. L{RosettaFragmentMap} has a static factory method for building a library from a fragment file: >>> RosettaFragmentMap.read('fragments.txt') @note: Consider extracting L{RosettaFragmentMap.read} as a Rosetta fragment parser which naturally belongs to csb.bio.io. """ from csb.bio.structure import TorsionAnglesCollection, TorsionAngles from csb.core import AbstractContainer class ResidueInfo(object): """ Container struct for a single rosetta fragment residue. @param rank: residue position (in the source chain, 1-based) @type rank: int @param aa: amino acid @type aa: str @param ss: secondary structure @type ss: str @param torsion: torsion angles @type torsion: L{csb.bio.structure.TorsionAngles} """ def __init__(self, rank, aa, ss, torsion, calpha=[]): self.rank = rank self.aa = aa self.ss = ss self.torsion = torsion self.calpha = tuple(calpha) @property def phi(self): return self.torsion.phi or 0. @property def psi(self): return self.torsion.psi or 0. @property def omega(self): return self.torsion.omega or 0. def copy(self): """ @return: a deep copy of the struct @rtype: L{ResidueInfo} """ return ResidueInfo(self.rank, self.aa, self.ss, self.torsion.copy(), self.calpha) class RosettaFragment(object): """ Represents a single Rosetta fragment match. @param source_id: entry ID of the source PDB chain (in accnC format) @type source_id: str @param qstart: start position in target (rank) @type qstart: int @param qend: end position in target (rank) @type qend: int @param start: start position in C{source} (rank) @type start: int @param end: end position in C{source} (rank) @type end: int @param score: score of the fragment @type score: float @param residues: fragment residue structs @type residues: iterable of L{ResidueInfo} """ def __init__(self, source_id, qstart, qend, start, end, score, residues): if not (qend - qstart + 1) == (end - start + 1) == len(residues): raise ValueError() if not len(source_id) == 5: raise ValueError(source_id) self._source_id = str(source_id) self._qstart = int(qstart) self._qend = int(qend) self._start = int(start) self._end = int(end) self._score = float(score) self._residues = list(residues) def subregion(self, qstart, qend): """ Extract a subregion from the fragment. @param qstart: start position in target @type qstart: int @param qend: end position in target @type qend: int @return: a new fragment (deep copy) @rtype: L{RosettaFragment} """ if not self.qstart <= qstart <= qend <= self.qend: raise ValueError('Invalid subregion') start = qstart - self.qstart + self.start end = qend - self.qend + self.end diff = qstart - self.qstart size = qend - qstart + 1 assert 0 <= diff residues = [ r.copy() for r in self.residues[diff : diff + size] ] assert len(residues) == size return RosettaFragment(self.source_id, qstart, qend, start, end, self.score, residues) def __lt__(self, other): # lower score means a better fragment return self.score < other.score def __iter__(self): return iter(self._residues) def __len__(self): return len(self._residues) def __str__(self): out = [] for residue in self.residues: line = ' {0.accession:4} {0.chain:1} {1.rank:>5} {1.aa:1} {1.ss:1} {1.phi:>8.3f} {1.psi:>8.3f} {1.omega:>8.3f} {0.score:>8.3f}' out.append(line.format(self, residue)) return '\n'.join(out) @staticmethod def from_object(assignment): """ Factory method: build a rosetta fragment from an assignment object. @param assignment: source assignment @type assignment: L{Assignment} @rtype: L{RosettaFragment} """ residues = [] a = assignment for rank, aa, torsion, calpha in zip(range(a.start, a.end + 1), a.sequence, a.torsion, a.backbone): residues.append(ResidueInfo(rank, aa, 'L', torsion, calpha)) return RosettaFragment(a.source_id, a.qstart, a.qend, a.start, a.end, 1 - (a.probability or 0.0), residues) @property def length(self): return len(self) @property def source_id(self): return self._source_id @property def accession(self): return self.source_id[:4] @property def chain(self): return self.source_id[4:] @property def id(self): return '{0.source_id}:{0.start}-{0.end}'.format(self) @property def qstart(self): return self._qstart @property def qend(self): return self._qend @property def start(self): return self._start @property def end(self): return self._end @property def score(self): return self._score @property def residues(self): return tuple(self._residues) @property def torsion(self): return TorsionAnglesCollection([r.torsion for r in self._residues], start=0) class OutputBuilder(object): """ Rosetta fragment file formatter. @param output: destination stream @type output: file """ def __init__(self, output): self._out = output @property def output(self): return self._out def add_position(self, qstart, frags): """ Write a new assignment origin. @param qstart: target position @type qstart: float @param frags: number of fragments, starting at that position @type frags: int """ self.output.write(' position: {0:>12} neighbors: {1:>12}\n\n'.format(qstart, len(frags))) def add_fragment(self, fragment): """ Write a new fragment. @type fragment: L{RosettaFragment} """ for residue in fragment.residues: self.add_residue(fragment, residue) self.output.write('\n') self.output.write('\n') def add_residue(self, fragment, residue): """ Write a new fragment residue. @type fragment: L{RosettaFragment} @type residue: L{ResidueInfo} """ line = ' {0.accession:4} {0.chain:1} {1.rank:>5} {1.aa:1} {1.ss:1} {1.phi:>8.3f} {1.psi:>8.3f} {1.omega:>8.3f} {0.score:>8.3f}' self.output.write(line.format(fragment, residue)) class ExtendedOutputBuilder(OutputBuilder): """ Builds non-standard fragment files, which contain the CA coordinates of each residue at the end of each line. """ def add_residue(self, fragment, residue): super(ExtendedOutputBuilder, self).add_residue(fragment, residue) if residue.calpha: calpha = residue.calpha else: calpha = [0, 0, 0] self.output.write(' {0:>7.3f} {1:>7.3f} {2:>7.3f}'.format(*calpha)) class RosettaFragmentMap(AbstractContainer): """ Represents a Rosetta fragment library. @param fragments: library fragments @type fragments: iterable of L{RosettaFragment} @param length: target sequence's length. If not defined, the qend of the last fragment will be used instead. @type length: int """ def __init__(self, fragments, length=None): self._fragments = [] self._unconf = set() self._sources = set() self._starts = set() self._ends = set() self._length = None for f in fragments: self.append(f) if length is not None: assert length >= self._maxend self._length = int(length) else: self._length = self._maxend @property def _maxend(self): return max(self._ends or [0]) def append(self, fragment): """ Append a new L{RosettaFragment} """ if self._length and fragment.qend > self._length: raise ValueError('fragment out of range') self._fragments.append(fragment) self._sources.add(fragment.accession) self._starts.add(fragment.qstart) self._ends.add(fragment.qend) def __len__(self): return len(self._fragments) @property def _children(self): return self._fragments @property def unconfident_positions(self): return tuple(sorted(self._unconf)) @property def size(self): return len(self) @property def sources(self): return tuple(self._sources) @property def start_positions(self): return tuple(sorted(self._starts)) def fromsource(self, accession): """ @return: a tuple of all fragments, extracted from the specified C{source}. @param accession: source entry ID @type accession: str """ return tuple(f for f in self._fragments if f.accession == accession) def starting_at(self, qrank): """ @return: a tuple of all fragments, starting at the specified target position. @param qrank: fragment origin (in target, rank) @type qrank: int """ return tuple(f for f in self._fragments if f.qstart == qrank) def at(self, qrank): """ @return: a tuple of all fragments, covering the specified position. @param qrank: position in target, rank @type qrank: int """ return tuple(f for f in self._fragments if f.qstart <= qrank <= f.qend) def mark_unconfident(self, rank): """ Mark the specified position in the target as a low-confidence one. @param rank: position in target @type rank: int """ if not 1 <= rank <= self._length: raise ValueError(rank) self._unconf.add(rank) def complement(self, fragment): """ Append C{fragment} to the library, if the fragment is anchored around a low-confidence position. @type fragment: L{RosettaFragment} """ if not self._unconf: raise ValueError('no unconfident regions to complement') f = fragment for rank in self._unconf: if f.qstart < rank < f.qend: if (rank - f.qstart + 1) > 0.4 * (f.qend - f.qstart + 1): self.append(f) break def sort(self, field='score', reverse=False): """ Sort the fragments in the library. """ self._fragments.sort(key=lambda i:getattr(i, field), reverse=reverse) def dump(self, file, builder=OutputBuilder): """ Write the library to a Rosetta fragment file. @param file: destination file name @type file: str """ with open(file, 'w') as out: builder = builder(out) for qstart in self.start_positions: frags = self.starting_at(qstart) builder.add_position(qstart, frags) for fragment in frags: builder.add_fragment(fragment) @staticmethod def read(file, top=None): """ Read a standard fragment file. @param file: file name @type file: str @param top: if defined, read only C{top} fragments per start position (default=all) @type top: int or None @return: parsed fragment library @rtype: L{RosettaFragmentMap} """ # This is the format (rosetta_fragments/nnmake/makeoutput.f): # source chain rank residue ss phi psi omega score dme dme_f best_nn_ss_type dipolar+noe 'P' position 'F' fragment# def ang(a): a = float(a) if a < -180: return 360 + a elif a > 180: return -360 + a else: return a frags = [] qstart, qend, start, end = 0, 0, 0, 0 id = '' score = None count = 0 residues = [] in_frag = False for line in open(file): if line.startswith(' position:'): qstart = int(line.split()[1]) count = 0 elif not line.strip(): if in_frag: count += 1 if not top or count <= top: frags.append(RosettaFragment(id, qstart, qend, start, end, score, residues)) in_frag = False id = '' start = 0 end = 0 score = None residues = [] else: fields = line.split() if not in_frag: start = int(fields[2]) qend = qstart in_frag = True else: qend += 1 end = int(fields[2]) id = fields[0].lower() + fields[1] score = float(fields[8]) rank = int(fields[2]) aa, ss = fields[3:5] phi, psi, omega = map(ang, fields[5:8]) residues.append(ResidueInfo(rank, aa, ss, TorsionAngles(phi, psi, omega))) return RosettaFragmentMap(frags) python-csb-1.2.3+dfsg.orig/csb/bio/fragments/__init__.py0000666000000000000000000016103312266476572021627 0ustar rootroot""" APIs for working with protein structure fragments and libraries. This package contains the nuts and bolts of HHfrag. Everything here revolves around the L{Target} class, which describes a protein structure prediction target. One typically assigns fragments (L{Assignment}s) to the target and then builds a fragment library with L{RosettaFragsetFactory}. """ import os import numpy import csb.io import csb.core import csb.bio.utils import csb.bio.structure import csb.bio.sequence from csb.bio.structure import SecondaryStructure from csb.bio.io.wwpdb import FileSystemStructureProvider, StructureParser class FragmentTypes(object): HHfrag = 'TH' Rosetta = 'NN' ISites = 'IS' StaticHH = 'HH' class Metrics(object): RMSD = 'rmsd_to' NORMALIZED_RMSD = 'nrmsd_to' MDA = 'mda_to' RANDOM_RMSD = { 5: 1.8749005857255376, 6: 2.4314283686276261, 7: 2.9021135267789608, 8: 3.2477716200172715, 9: 3.5469606556031708, 10: 3.8295465524456329, 11: 4.1343107114131783, 12: 4.3761697929053014, 13: 4.6707299668248394, 14: 4.9379016881069733, 15: 5.1809028645084911, 16: 5.4146957142595662, 17: 5.7135948448156988, 18: 5.9597935432566782, 19: 6.1337340535741962, 20: 6.3962825155503271, 21: 6.6107937773415166, 22: 6.8099096274123401, 23: 7.0435583846849639, 24: 7.2160956482560970, 25: 7.4547896324594962, 26: 7.6431870072434211, 27: 7.8727812194173836, 28: 8.0727393298443637, 29: 8.2551450998965326, 30: 8.4413583511786587, 31: 8.5958719774122052, 32: 8.7730435506242408, 33: 8.9970648837941649, 34: 9.1566521405105163, 35: 9.2828620878454728, 36: 9.4525824357923405, 37: 9.6322126445253300, 38: 9.7851684750961176, 39: 9.9891454649821476, 40: 10.124373939352028, 41: 10.284348528344765, 42: 10.390457305096271, 43: 10.565792044674239, 44: 10.676532740033737, 45: 10.789537132283652, 46: 11.004475543757550, 47: 11.064541647783571, 48: 11.231219875286985, 49: 11.319222637391441, 50: 11.485478165340824, 51: 11.607522494435521, 52: 11.700268836069840, 53: 11.831245255954073, 54: 11.918975893263905 } class FragmentMatch(object): """ Base class, representing a match between a fragment and its target. """ def __init__(self, id, qstart, qend, probability, rmsd, tm_score, qlength): self._id = id self._qstart = qstart self._qend = qend self._probability = probability self._rmsd = rmsd self._tm_score = tm_score self._qlength = qlength @property def id(self): return self._id @property def qstart(self): return self._qstart @property def qend(self): return self._qend @property def qlength(self): return self._qlength @property def rmsd(self): return self._rmsd @property def tm_score(self): return self._tm_score @property def probability(self): return self._probability @property def length(self): return self.qend - self.qstart + 1 @property def source_id(self): raise NotImplementedError() @property def start(self): raise NotImplementedError() @property def end(self): raise NotImplementedError() class TorsionAnglePredictor(object): """ Fragment-based phi/psi angles predictor. @param target: target protein, containing fragment assignments @type target: L{Target} @param threshold: RMSD distance threshold for L{FragmentCluster}-based filtering @type threshold: float @param extend: pick alternative, longer cluster reps, if possible @type extend: bool @param init: populate all L{FragmentCluster}s on instantiation. If False, this step will be performed on demand (the first time C{predictor.compute()} is invoked) @note: if C{init} is False, the first call to C{predictor.compute()} might take a long time. Subsequent calls will be very fast. """ def __init__(self, target, threshold=1.5, extend=False, init=False): if not isinstance(target, Target): raise TypeError(target) if target.matches.length == 0: raise ValueError('This target has no fragment assignments') self._target = target self._threshold = float(threshold) self._extend = bool(extend) self._initialized = False self._reps = {} self._clusters = {} if init: self.init() @property def target(self): return self._target @property def threshold(self): return self._threshold @property def extend(self): return self._extend def init(self): """ Compute and cache all L{FragmentCluster}s. """ self._reps = {} self._clusters = {} for residue in self.target.residues: cluster = self._filter(residue) if cluster is not None: rep = cluster.centroid() if rep.has_alternative: rep.exchange() self._reps[residue.native.rank] = rep self._clusters[residue.native.rank] = cluster.items self._initialized = True def _filter(self, residue): try: nodes = [] for ai in residue.assignments: node = ClusterNode.create(ai.fragment) nodes.append(node) cluster = FragmentCluster(nodes, threshold=self.threshold) cluster.shrink(minitems=0) return cluster except (ClusterExhaustedError, ClusterDivergingError): return None def _residue(self, rank): for r in self._target.residues: if r.native.rank == rank: return r raise ValueError('Rank {0} is out of range'.format(rank)) def compute_single(self, rank): """ Extract torsion angles from the L{ClusterRep} at residue C{#rank}. @param rank: target residue rank @type rank: int @rtype: L{TorsionPredictionInfo} """ residue = self._residue(rank) rep = residue.filter(threshold=self.threshold, extend=self.extend) if rep is None: return None else: fragment = rep.centroid torsion = fragment.torsion_at(rank, rank)[0] ss = fragment.sec_structure_at(rank, rank)[0] return TorsionPredictionInfo(rank, rep.confidence, torsion, ss, primary=True) def compute(self, rank): """ Extract torsion angles from all L{ClusterRep}s, covering residue C{#rank}. @param rank: target residue rank @type rank: int @return: L{TorsionPredictionInfo} instances, sorted by confidence @rtype: tuple of L{TorsionPredictionInfo} """ if not self._initialized: self.init() prediction = [] for rep in self._reps.values(): if rep.centroid.qstart <= rank <= rep.centroid.qend: fragment = rep.centroid torsion = fragment.torsion_at(rank, rank)[0] ss = fragment.sec_structure_at(rank, rank)[0] info = TorsionPredictionInfo(rank, rep.confidence, torsion, ss) if rep is self._reps.get(rank, None): info.primary = True prediction.append(info) prediction.sort(reverse=True) return tuple(prediction) def flat_torsion_map(self): """ Filter the current fragment map and create a new, completely flat, non-overlapping map built from centroids, assigned iteratively by decreasing confidence. Centroids with lower confidence which overlap with previously assigned centroids will be trimmed to fill existing gaps only. @return: L{TorsionPredictionInfo} instances, one for each target residue @rtype: tuple of L{TorsionPredictionInfo} """ if not self._initialized: self.init() prediction = [] slots = set(range(1, self.target.length + 1)) reps = list(self._reps.values()) reps.sort(key=lambda i: i.confidence, reverse=True) for rep in reps: for rank in range(rep.centroid.qstart, rep.centroid.qend + 1): if rank in slots: torsion = rep.centroid.torsion_at(rank, rank)[0] ss = rep.centroid.sec_structure_at(rank, rank)[0] info = TorsionPredictionInfo(rank, rep.confidence, torsion, ss, primary=True) prediction.append(info) slots.remove(rank) for rank in slots: prediction.append(TorsionPredictionInfo(rank, 0, None)) prediction.sort(key=lambda i: i.rank) return tuple(prediction) def get_angles(self, rank): """ Extract all torsion angles coming from all fragments, which had survived the filtering and cover residue C{#rank}. @param rank: target residue rank @type rank: int @return: all L{TorsionAngles} for a cluster at the specified residue @rtype: tuple of L{TorsionAngles} """ if not self._initialized: self.init() if rank not in self._clusters: return tuple() angles = [] for node in self._clusters[rank]: fragment = node.fragment torsion = fragment.torsion_at(rank, rank)[0] angles.append(torsion) return tuple(angles) class TorsionPredictionInfo(object): """ Struct container for a single torsion angle prediction. @param rank: target residue rank @type rank: int @param confidence: confidence of prediction @type confidence: float @param torsion: assigned phi/psi/omega angles @type torsion: L{TorsionAngles} @param dssp: assigned secondary structure @type dssp: L{SecondaryStructureElement} @param primary: if True, designates that the assigned angles are extracted from the L{ClusterRep} at residue C{#rank}; otherwise: the angles are coming from another, overlapping L{ClusterRep} """ def __init__(self, rank, confidence, torsion, dssp, primary=False): self.rank = rank self.confidence = confidence self.torsion = torsion self.primary = primary self.dssp = dssp def as_tuple(self): """ @return: convert this prediction to a tuple: (confidence, phi, psi, omega) @rtype: tuple """ return tuple([self.confidence, self.torsion.phi, self.torsion.psi, self.torsion.omega]) def __str__(self): return ''.format(self) def __lt__(self, other): return self.confidence < other.confidence class AssignmentFactory(object): def target(self, *a, **k): return Target(*a, **k) def residue(self, *a, **k): return TargetResidue(*a, **k) def assignment(self, *a, **k): return Assignment(*a, **k) class ChemShiftAssignmentFactory(object): def target(self, *a, **k): return ChemShiftTarget(*a, **k) def residue(self, *a, **k): return ChemShiftTargetResidue(*a, **k) def assignment(self, *a, **k): return ChemShiftAssignment(*a, **k) class Target(csb.core.AbstractNIContainer): """ Represents a protein structure prediction target. @param id: target sequence ID, in PDB accnC format @type id: str @param length: total target sequence length @type length: int @param residues: a list, containing target's residues. See also L{Target.from_sequence} @type residues: iterable of L{csb.bio.structure.ProteinResidue}s """ def __init__(self, id, length, residues, overlap=None, factory=AssignmentFactory()): self._id = id self._accession = id[:-1] self._chain_id = id[-1] self._length = length self._overlap = overlap self._factory = factory self._assignments = csb.core.ReadOnlyCollectionContainer(type=Assignment) self._errors = csb.core.CollectionContainer() resi = [factory.residue(native) for native in residues] self._residues = csb.core.ReadOnlyCollectionContainer(items=resi, type=TargetResidue, start_index=1) @staticmethod def from_sequence(id, sequence): """ Factory, which builds L{Target} objects from a bare sequence. @param sequence: target's sequence @type sequence: L{csb.bio.sequence.AbstractSequence}, str or iterable @rtype: L{Target} """ if isinstance(sequence, csb.bio.sequence.Sequence): sequence = sequence.sequence residues = [] for rn, aa in enumerate(sequence, start=1): residue = csb.bio.structure.ProteinResidue(rank=rn, type=aa) residues.append(residue) return Target(id, len(residues), residues) @staticmethod def from_profile(hmm): """ Factory, which builds L{Target} objects from an HMM profile. @param hmm: target's HMM @type hmm: L{csb.bio.hmm.ProfileHMM} @rtype: L{Target} """ residues = [ r.clone() for r in hmm.residues ] return Target(hmm.id, hmm.layers.length, residues) @staticmethod def deserialize(pickle): with open(pickle) as stream: return csb.io.Pickle.load(stream) @property def _children(self): return self._residues @property def errors(self): return self._errors @property def id(self): return self._id @property def accession(self): return self._accession @property def chain_id(self): return self._chain_id @property def max_overlap(self): return self._overlap @property def length(self): return self._length @property def sequence(self): return ''.join(str(r.native.type) for r in self) @property def matches(self): return self._assignments @property def residues(self): return self._residues def assign(self, fragment): """ Add a new fragment match. @param fragment: fragment to assign @type fragment: L{Assignment} """ if not 1 <= fragment.qstart <= fragment.qend <= len(self._residues): raise ValueError("Fragment out of range") self._assignments._append_item(fragment) for rank in range(fragment.qstart, fragment.qend + 1): ai = ResidueAssignmentInfo(fragment, rank) self._residues[rank].assign(ai) def assignall(self, fragments): """ Assign a bunch of fragments at once. @type fragments: iterable of L{Assignment}s """ for frag in fragments: self.assign(frag) def filter(self, threshold=1.5, extend=False): """ Filter the current fragment map using a L{FragmentCluster}. @param threshold: cluster RMSD threshold (see L{FragmentCluster}) @type threshold: float @param extend: pick extended alternatives where possible (default=False) @type extend: bool @return: a new target, containing only cluster centroids/reps @rtype: L{Target} """ target = self.clone() for residue in self.residues: rep = residue.filter(threshold=threshold, extend=extend) if rep is not None: target.assign(rep.centroid) return target def clone(self): """ @return: a deep copy of the target @rtype: L{Target} """ residues = [r.native for r in self.residues] target = self._factory.target(self.id, self.length, residues, overlap=self._overlap) return target class ChemShiftTarget(Target): def __init__(self, id, length, residues, overlap=None): super(ChemShiftTarget, self).__init__(id, length, residues, overlap=overlap, factory=ChemShiftAssignmentFactory()) def assign(self, fragment): if not 1 <= fragment.qstart <= fragment.qend <= len(self._residues): raise ValueError("Fragment out of range") self._assignments._append_item(fragment) rank = fragment.qstart ai = ResidueAssignmentInfo(fragment, rank) self._residues[rank].assign(ai) def clone(self): return self._factory.target(self.id, self.length, [r.native for r in self.residues], overlap=self._overlap) class TargetResidue(object): """ Wrapper around L{Target}'s native residues. Decorates them with additional, fragment-related methods. @type native_residue: L{csb.bio.structure.ProteinResidue} """ def __init__(self, native_residue): self._type = native_residue.type self._native = native_residue.clone() self._assignments = csb.core.ReadOnlyCollectionContainer(type=ResidueAssignmentInfo) @property def type(self): return self._type @property def native(self): return self._native @property def assignments(self): return self._assignments def assign(self, assignment_info): self._assignments._append_item(assignment_info) def filter(self, method=Metrics.RMSD, threshold=1.5, extend=False): """ Filter all fragments, covering this position in the L{Target} using a L{FragmentCluster}. @param method: one of the L{Metrics} members (default=L{Metrics.RMSD}) @type method: str @param threshold: cluster RMSD threshold (see L{FragmentCluster}) @type threshold: float @param extend: pick extended alternative where possible (default=False) @type extend: bool @return: cluster's representative (if converged) or None @rtype: L{ClusterRep} or None """ try: nodes = [] for ai in self.assignments: node = ClusterNode.create(ai.fragment, method, extend) nodes.append(node) cluster = FragmentCluster(nodes, threshold=threshold) center = cluster.shrink(minitems=0) if center.has_alternative: center.exchange() return center except (ClusterExhaustedError, ClusterDivergingError): return None def closest(self): """ @return: the fragment with the lowest RMSD at this position in the L{Target} @rtype: L{Assignment} """ best = None for ai in self.assignments: a = ai.fragment if a.length < FragmentCluster.MIN_LENGTH: continue if best is None or a.rmsd < best.rmsd: best = a elif a.rmsd == best.rmsd and a.length > best.length: best = a return best def longest(self): """ @return: the longest fragment, covering the current position @rtype: L{Assignment} """ best = None for q in self.assignments: if best is None or (q.fragment.length > best.length): best = q.fragment return best def precision(self, threshold=1.5): """ @return: the residue-wise precision of the fragment library at the current position (percentage). @param threshold: true-positive RMSD cutoff (default=1.5) @type threshold: float @rtype: float """ if self.assignments.length < 1: return None else: positive = [a for a in self.assignments if a.fragment.rmsd <= threshold] pos = len(positive) * 100.0 / self.assignments.length return pos class ChemShiftTargetResidue(TargetResidue): def closest(self): best = None for ai in self.assignments: a = ai.fragment if a.score < ChemShiftAssignment.BIT_SCORE_THRESHOLD * a.window: continue if best is None or a.score > best.score: best = a elif a.score == best.score and a.length > best.length: best = a return best class ResidueAssignmentInfo(object): def __init__(self, assignment, rank): if not assignment.qstart <= rank <= assignment.qend: raise ValueError('Rank {0} is not matched by this assignment') self._assignment = assignment self._rank = rank self._relrank = rank - assignment.qstart @property def c_alpha(self): return self._assignment.backbone[self._relrank] @property def fragment(self): return self._assignment class Assignment(FragmentMatch): """ Represents a match between a fragment and its target. @param source: source structure (must have torsion angles precomputed) @type source: L{csb.bio.structure.Chain} @param start: start position in C{source} (rank) @type start: int @param end: end position in C{source} (rank) @type end: int @param id: fragment ID @type id: str @param qstart: start position in target (rank) @type qstart: int @param qend: end position in target (rank) @type qend: int @param probability: probability of assignment @type probability: float @param rmsd: RMSD of the fragment, compared to target's native structure @type rmsd: float """ def __init__(self, source, start, end, qstart, qend, id=None, probability=None, rmsd=None, tm_score=None, score=None, neff=None, internal_id=None): assert source.has_torsion sub = source.subregion(start, end, clone=True) try: calpha = [r.atoms['CA'].vector.copy() for r in sub.residues] except csb.core.ItemNotFoundError: raise csb.bio.structure.Broken3DStructureError() torsion = [r.torsion.copy() for r in sub.residues] self._calpha = csb.core.ReadOnlyCollectionContainer(items=calpha, type=numpy.ndarray) self._torsion = torsion self._sequence = sub.sequence self._source_id = source.accession[:4] + source.id self._start = start self._end = end self._score = score self._neff = neff self._ss = None self.internal_id = internal_id if id is None: id = "{0}:{1}-{2}".format(self.source_id, self.start, self.end) super(Assignment, self).__init__(id, qstart, qend, probability, rmsd, tm_score, None) self._ss = SecondaryStructure('-' * self.length) @staticmethod def from_fragment(fragment, provider): """ Create a new L{Assignment} given a source rosetta fragment. @param fragment: rosetta fragment @type fragment: L{RosettaFragment} @param provider: PDB database provider @type provider: L{StructureProvider} @rtype: L{Assignment} """ try: structure = provider.get(fragment.accession) except KeyError: structure = provider.get(fragment.source_id) source = structure.chains[fragment.chain] source.compute_torsion() id = "{0}:{1}-{2}".format(fragment.source_id, fragment.start, fragment.end) return Assignment(source, fragment.start, fragment.end, fragment.qstart, fragment.qend, id, 0, 0) @property def backbone(self): return self._calpha @property def sequence(self): return self._sequence @property def torsion(self): return self._torsion @property def source_id(self): return self._source_id @property def start(self): return self._start @property def end(self): return self._end @property def score(self): return self._score @property def neff(self): return self._neff @property def secondary_structure(self): return self._ss @secondary_structure.setter def secondary_structure(self, value): if isinstance(value, csb.core.string): value = csb.bio.structure.SecondaryStructure(value) if len(str(value)) != self.length:#(value.end - value.start + 1) != self.length: raise ValueError("Invalid secondary structure length", len(str(value)), self.length ) self._ss = value def transform(self, rotation, translation): """ Apply rotation/translation to fragment's coordinates in place """ for ca in self.backbone: newca = numpy.dot(ca, numpy.transpose(rotation)) + translation for i in range(3): ca[i] = newca[i] def _check_range(self, qstart, qend): if not (self.qstart <= qstart <= qend <= self.qend): raise ValueError('Region {0}..{1} is out of range {2.qstart}..{2.qend}'.format(qstart, qend, self)) def anchored_around(self, rank): """ @return: True if the fragment is centered around position=C{rank} @rtype: bool """ if self.qstart < rank < self.qend: if (rank - self.qstart + 1) > 0.4 * (self.qend - self.qstart + 1): return True return False def backbone_at(self, qstart, qend): """ @return: the CA coordinates of the fragment at the specified subregion. @rtype: list """ self._check_range(qstart, qend) relstart = qstart - self.qstart relend = qend - self.qstart + 1 return self.backbone[relstart : relend] def torsion_at(self, qstart, qend): """ @return: torsion angles of the fragment at the specified subregion @rtype: list """ self._check_range(qstart, qend) relstart = qstart - self.qstart relend = qend - self.qstart + 1 return self.torsion[relstart : relend] def sec_structure_at(self, qstart, qend): """ @return: secondary structure of the fragment at the specified subregion @rtype: list """ self._check_range(qstart, qend) start = qstart - self.qstart + 1 end = qend - self.qstart + 1 return self.secondary_structure.scan(start, end, loose=True, cut=True) def overlap(self, other): """ @type other: L{Assignment} @return: target positions, covered by both C{self} and C{other} @rtype: set of int """ qranks = set(range(self.qstart, self.qend + 1)) sranks = set(range(other.qstart, other.qend + 1)) return qranks.intersection(sranks) def rmsd_to(self, other, min_overlap=5): """ @return: the CA RMSD between C{self} and C{other}. @param other: another fragment @type other: L{Assignment} @param min_overlap: require at least that number of overlapping residues (return None if not satisfied) @type min_overlap: int @rtype: float """ if self is other: return 0 common = self.overlap(other) if len(common) >= min_overlap: qstart, qend = min(common), max(common) q = self.backbone_at(qstart, qend) s = other.backbone_at(qstart, qend) if len(q) > 0 and len(s) > 0: return csb.bio.utils.rmsd(numpy.array(q), numpy.array(s)) return None def nrmsd_to(self, other, min_overlap=5): """ @return: the normalized CA RMSD between C{self} and C{other}. @param other: another fragment @type other: L{Assignment} @param min_overlap: require at least that number of overlapping residues (return None if not satisfied) @type min_overlap: int @rtype: float """ common = self.overlap(other) if len(common) >= min_overlap: qstart, qend = min(common), max(common) q = self.backbone_at(qstart, qend) s = other.backbone_at(qstart, qend) if len(q) > 0 and len(s) > 0: return csb.bio.utils.rmsd(q, s) / RANDOM_RMSD[ len(common) ] return None def mda_to(self, other, min_overlap=5): """ @return: the MDA (maximum deviation in torsion angles) between C{self} and C{other}. @param other: another fragment @type other: L{Assignment} @param min_overlap: require at least that number of overlapping residues (return None if not satisfied) @type min_overlap: int @rtype: float """ common = self.overlap(other) if len(common) >= min_overlap: qstart, qend = min(common), max(common) q = self.torsion_at(qstart, qend) s = other.torsion_at(qstart, qend) if len(q) > 0 and len(s) > 0: maxphi = max(numpy.abs(i.phi - j.phi) for i, j in zip(q, s)[1:]) # phi: 2 .. L maxpsi = max(numpy.abs(i.psi - j.psi) for i, j in zip(q, s)[:-1]) # psi: 1 .. L-1 return max(maxphi, maxpsi) return None class ChemShiftAssignment(Assignment): BIT_SCORE_THRESHOLD = 1.1 def __init__(self, source, start, end, qstart, qend, window, score, rmsd): self._window = window super(ChemShiftAssignment, self).__init__( source, start, end, qstart, qend, id=None, probability=1.0, rmsd=rmsd, tm_score=None, score=score, neff=None, internal_id=None) @property def window(self): return self._window class ClusterExhaustedError(ValueError): pass class ClusterEmptyError(ClusterExhaustedError): pass class ClusterDivergingError(RuntimeError): pass class FragmentCluster(object): """ Provides clustering/filtering of the fragments, covering a common residue in the target. Clustering is done via iterative shrinking of the cluster. At each iteration, node rejection (deletion) is attempted for each node. The node rejection, causing the most significant drop in the average pairwise distance (RMSD) in the cluster, is retained. This procedure is repeated until: 1) the average pairwise RMSD drops below the C{threshold} (converged), 2) the cluster gets exhausted or 3) node rejection no longer causes a drop in the average distance (not converging). @param items: cluster members @type items: iterable of L{ClusterNode}s @param threshold: RMSD threshold; continue shrinking until the mean distance drops below this value (default=1.5) @type threshold: float @param connectedness: when calculating centroids, consider only nodes connected to at least c% of all surviving vertices (default=0.5) @type connectedness: float """ MIN_LENGTH = 6 def __init__(self, items, threshold=1.5, connectedness=0.5): items = set(i for i in items if i.fragment.length >= FragmentCluster.MIN_LENGTH) self._matrix = {} self._threshold = float(threshold) self._connectedness = float(connectedness) self._weight = 0 self._edges = 0 visited = set() for i in items: self._matrix.setdefault(i, {}) for j in items: self._matrix.setdefault(j, {}) if (j, i) not in visited: visited.add((i, j)) distance = i.distance(j) if distance is not None: self._matrix[i][j] = distance self._matrix[j][i] = distance i.weight += distance j.weight += distance self._weight += distance self._edges += 1 self._items = set(self._matrix.keys()) if len(self._items) < 1: raise ClusterEmptyError() self._initcount = self.count @property def count(self): return len(self._items) @property def items(self): return tuple(self._items) @property def fragments(self): return tuple(i.fragment for i in self._items) @property def threshold(self): return self._threshold @threshold.setter def threshold(self, value): self._threshold = float(value) @property def connectedness(self): return self._connectedness def _distances(self, skip=None): d = [] for i in self._matrix: if skip is i: continue for j in self._matrix[i]: if skip is not j: d.append(self._matrix[i][j]) return d def _distance(self, i, j): if j in self._matrix[i]: return self._matrix[i][j] else: return None def mean(self, skip=None): """ @return: the current mean distance in the cluster @rtype: float """ if self._edges == 0: raise ClusterExhaustedError() if not skip: return float(self._weight) / self._edges else: weight = self._weight - skip.weight edges = self._edges - len(self._matrix[skip]) if edges < 1: return 0 else: return float(weight) / edges def centroid(self): """ @return: the current representative fragment @rtype: L{ClusterRep} @note: the cluster rep is the node with the lowest average distance to all other nodes. If a fixed fragment exists, structurally similar to the rep, but longer, this fragment may be suggested as an alternative (see also L{ClusterRep}). """ alt = None cen = None avg = None for i in self._matrix: edges = len(self._matrix[i]) or (1.0 / self.count) curravg = float(i.weight) / edges conn = len(self._matrix[i]) / float(self.count) if avg is None or (curravg < avg and conn >= self.connectedness): avg = curravg cen = i elif curravg == avg: if i.fragment.length > cen.fragment.length: cen = i d = self._distances() mean = numpy.mean(d) cons = sum(1.0 for i in d if i <= self.threshold) / len(d) for i in self._matrix: if i is not cen and i.fixed and i.fragment.length > cen.fragment.length: distance = self._distance(i, cen) if distance is not None and distance < 0.5 * self.threshold: if alt is None or alt.fragment.length < i.fragment.length: alt = i return ClusterRep(cen, mean, cons, len(self._matrix[cen]), alternative=alt, rejections=(self._initcount - self.count)) def reject(self, item): """ Remove C{item} from the cluster. @type item: L{ClusterNode} @raise ClusterExhaustedError: if this is the last remaining item """ if self.count == 1: raise ClusterExhaustedError() assert not item.fixed for i in self._matrix: if item in self._matrix[i]: distance = self._matrix[i][item] self._weight -= distance i.weight -= distance del self._matrix[i][item] self._edges -= 1 del self._matrix[item] self._items.remove(item) def shrinkone(self): """ Shrink the cluster by a single node. @return: True on successful shrink, False otherwise (e.g. if already converged) @rtype: bool @raise ClusterExhaustedError: if exhausted @raise ClusterDivergingError: if not converging """ mean = self.mean() if mean <= self.threshold or self.count == 1: return False # already shrunk enough m = {} for i in self._matrix: if not i.fixed: newmean = self.mean(skip=i) m[newmean] = i if len(m) == 0: # only fixed items remaining raise ClusterExhaustedError() newmean = min(m) if newmean > mean: raise ClusterDivergingError() # can't converge, usually when fixed items are too far away from the average elif newmean < mean: junk = m[newmean] self.reject(junk) return True # successful shrink else: return False # converged def shrink(self, minitems=2): """ Start automatic shrinking. @param minitems: absolute minimum of the number of nodes in the cluster @type minitems: int @return: cluster's representative: the node with the lowest average distance to all other nodes in the cluster @rtype: L{ClusterRep} @raise ClusterExhaustedError: if C{self.count} < C{minitems} and still not converged """ if self.count > minitems: while self.shrinkone(): if self.count <= minitems: raise ClusterExhaustedError() else: raise ClusterExhaustedError() return self.centroid() class ClusterNode(object): """ Cluster node. @param fragment: fragment @type fragment: L{Assignment} @param distance: distance metric (a L{Metrics} member, default is RMSD) @type distance: str @param fixed: mark this node as fixed (cannot be rejected) @type fixed: bool """ FIXED = 0.7 @staticmethod def create(fragment, method=Metrics.RMSD, extend=False): """ Create a new L{ClusterNode} given a specified C{Assignment}. If this assignment is a high probability match, define it as a fixed fragment. @rtype: L{ClusterNode} """ if fragment.probability > ClusterNode.FIXED and fragment.length >= FragmentCluster.MIN_LENGTH: return ClusterNode(fragment, distance=method, fixed=extend) else: return ClusterNode(fragment, distance=method, fixed=False) def __init__(self, fragment, distance=Metrics.RMSD, fixed=False): if fixed and fragment.length < FragmentCluster.MIN_LENGTH: raise ValueError("Can't fix a short fragment") self.fragment = fragment self.fixed = bool(fixed) self.weight = 0 self._distance = getattr(self.fragment, distance) def distance(self, other): """ @return: the distance between self and another node @type other: L{ClusterNode} @rtype: float """ return self._distance(other.fragment) class ClusterRep(object): """ Cluster's representative (centroid) node. This object carries the result of shrinking itself. @param centroid: rep node @type centroid: L{ClusterNode} @param mean: current mean distance in the cluster @type mean: float @param consistency: percentage of pairwise distances below the RMSD C{threshold} @type consistency: float @param count: current number of nodes in the cluster @type count: int @param rejections: total number of rejections @type rejections: int @param alternative: suggested cluster rep alternative (e.g. structurally similar to the centroid, but longer) @type param: """ def __init__(self, centroid, mean, consistency, count, rejections=0, alternative=None): if isinstance(centroid, ClusterNode): centroid = centroid.fragment if isinstance(alternative, ClusterNode): alternative = alternative.fragment self._centroid = centroid self._alternative = alternative self._mean = mean self._consistency = consistency self._count = count self._rejections = rejections @property def confidence(self): """ Confidence of assignment: log10(count) * consistency """ if self.count <= 0 or self.count is None or self.consistency is None: return 0 else: return numpy.log10(self.count) * self.consistency @property def centroid(self): return self._centroid @property def alternative(self): return self._alternative @property def has_alternative(self): return self._alternative is not None @property def mean(self): return self._mean @property def consistency(self): return self._consistency @property def count(self): return self._count @property def rejections(self): return self._rejections def exchange(self): """ If an alternative is available, swap the centroid and the alternative. """ if self._alternative is not None: centroid = self._centroid self._centroid = self._alternative self._alternative = centroid class ResidueEventInfo(object): def __init__(self, residue, confidence=0, count=0, confident=True, gap=False, rep=None): self.residue = residue self.confidence = confidence self.confident = confident self.gap = gap self.count = count self.rep = rep @property def rank(self): return self.residue.rank @property def type(self): return self.residue.type @property def torsion(self): if self.rep: return self.rep.torsion_at(self.rank, self.rank)[0] else: return None class RosettaFragsetFactory(object): """ Simplifies the construction of fragment libraries. """ def __init__(self): import csb.bio.fragments.rosetta as rosetta self.rosetta = rosetta def make_fragset(self, target): """ Build a fragment library given a L{Target} and its L{Assignment}s. @param target: target protein @type target: L{Target} @rtype: L{RosettaFragmentMap} """ frag_factory = self.rosetta.RosettaFragment fragments = list(map(frag_factory.from_object, target.matches)) #fragments = [ frag_factory.from_object(f) for f in target.matches if f.length >= 6 ] fragments.sort() return self.rosetta.RosettaFragmentMap(fragments, target.length) def make_chopped(self, fragments, window): """ Build a fixed-length fragment library from a list of variable-length L{Assignment}s. @param fragments: source fragments @type fragments: iterable of L{RosettaFragment}s @param window: fixed-length fragment size (for classic Rosetta: choose 9) @type window: int @return: fixed-length fragment library @rtype: L{RosettaFragmentMap} """ frags = [] for f in fragments: for qs in range(f.qstart, f.qend - window + 1): frags.append(f.subregion(qs, qs + window - 1)) return self.rosetta.RosettaFragmentMap(frags) def make_combined(self, target, filling, threshold=0.5, callback=None): """ Complement C{target}'s assignments with C{filling} (e.g. rosetta fragments). The regions to be complemented are determined by calculating the confidence at each residue (by filtering). @param target: target protein @type target: L{Target} @param filling: additional fragments to place in the low-conf regions @type filling: L{RosettaFragmentMap} or iterable of L{RosettaFragment} @param threshold: confidence threshold @type threshold: float @return: complemented fragment library @rtype: L{RosettaFragmentMap} """ fragmap = self.make_fragset(target) covered = set() for r in target.residues: if r.assignments.length == 0: if callback: callback(ResidueEventInfo(r.native, gap=True)) continue cluster = r.filter() if cluster is None: if callback: callback(ResidueEventInfo(r.native, 0, 0, confident=False)) continue if cluster.confidence >= threshold: covered.add(r.native.rank) confident = True else: confident = False if callback: callback(ResidueEventInfo(r.native, cluster.confidence, cluster.count, confident)) for r in target.residues: if r.native.rank not in covered: # true for gaps and low-conf residues fragmap.mark_unconfident(r.native.rank) for frag in filling: fragmap.complement(frag) return fragmap def make_filtered(self, target, extend=False, callback=None): """ Builed a filtered fragment library (by clustering), containing only representative fragments (cluster centroids). @param target: target protein @type target: L{Target} @param extend: if True, pick alternative reps if available @type extend: bool @return: filtered fragment library @rtype: L{RosettaFragmentMap} """ fragments = [] for r in target.residues: if r.assignments.length == 0: if callback: callback(ResidueEventInfo(r.native, gap=True)) continue cluster = r.filter(extend=extend) if cluster is None: if callback: callback(ResidueEventInfo(r.native, 0, 0, confident=False)) continue if extend and cluster.has_alternative: best = cluster.alternative else: best = cluster.centroid fragment = self.rosetta.RosettaFragment.from_object(best) fragments.append(fragment) if callback: callback(ResidueEventInfo(r.native, cluster.confidence, cluster.count, rep=cluster.centroid)) fragments.sort() return self.rosetta.RosettaFragmentMap(fragments, target.length) def mix(self, *fragsets): """ Mix fragments from multiple libraries. @type fragsets: L{RosettaFragmentMap} @return: mixed fragment library @rtype: L{RosettaFragmentMap} """ fragments = [] length = 0 for fragset in fragsets: if fragset._length > length: length = fragset._length for fragment in fragset: fragments.append(fragment) return self.rosetta.RosettaFragmentMap(fragments, length) class BenchmarkAdapter(object): class Connection(object): FACTORY = None DSN = None def __init__(self, factory=None, dsn=None): self.factory = factory or self.__class__.FACTORY self.cs = dsn or self.__class__.DSN self.connection = None self.cursor = None def __enter__(self): self.connection = self.factory(self.cs) try: self.cursor = self.connection.cursor() except: self.connection.close() raise return self def __exit__(self, *args): try: if not self.cursor.closed: self.cursor.close() finally: if not self.connection.closed: self.connection.close() def __init__(self, pdb_paths, connection_string=None, factory=AssignmentFactory()): self._connection = None self._parser = StructureParser self._pdb = FileSystemStructureProvider(pdb_paths) self._factory = factory try: import psycopg2.extras except ImportError: raise RuntimeError('Please install the psycopg2 module first') if connection_string is None: connection_string = self.connection_string() BenchmarkAdapter.Connection.FACTORY = psycopg2.extras.DictConnection BenchmarkAdapter.Connection.DSN = connection_string @staticmethod def connection_string(database='FragmentBenchmarks', host='', username='', password=''): fields = ['dbname={0}'.format(database)] if host: fields.append('host={0}'.format(host)) if username: fields.append('user={0}'.format(username)) fields.append('password={0}'.format(password)) return ' '.join(fields) def targets(self, benchmark_id): with BenchmarkAdapter.Connection() as db: db.cursor.callproc('reporting."GetTargets"', (benchmark_id,)) return db.cursor.fetchall() def target_details(self, target_id): with BenchmarkAdapter.Connection() as db: db.cursor.callproc('reporting."GetTargetDetails"', (target_id,)) return db.cursor.fetchall() def assignments(self, target_id, type): with BenchmarkAdapter.Connection() as db: db.cursor.callproc('reporting."GetAssignments"', (target_id, type)) return db.cursor.fetchall() def assignments_sec_structure(self, target_id, type): with BenchmarkAdapter.Connection() as db: db.cursor.callproc('reporting."GetTargetSecStructureAssignments2"', (target_id, type)) return db.cursor.fetchall() def scores(self, benchmark_id, type): with BenchmarkAdapter.Connection() as db: db.cursor.callproc('reporting."GetScores"', (benchmark_id, type)) return db.cursor.fetchall() def centroids(self, benchmark_id): with BenchmarkAdapter.Connection() as db: db.cursor.callproc('reporting."GetCentroids"', (benchmark_id,)) return db.cursor.fetchall() def structure(self, accession, chain=None): pdbfile = self._pdb.find(accession) if not pdbfile and chain: pdbfile = self._pdb.find(accession + chain) if not pdbfile: raise IOError('{0} not found here: {1}'.format(accession, self._pdb)) return self._parser(pdbfile).parse_structure() def prediction(self, target_id, type, ss=False): info = self.target_details(target_id) if not info: raise ValueError('No such Target ID in the database: {0}'.format(target_id)) row = info[0] id = row["Accession"] length = float(row["Length"]) overlap = float(row["MaxOverlap"]) / (length or 1.) native = self.structure(id[:4], id[4]).chains[id[4]] target = self._factory.target(id, length, native.residues, overlap) source = None for row in self.assignments(target_id, type): src_accession = row['Source'][:4] src_chain = row['Source'][4] if source is None or source.accession != src_accession: try: source = self.structure(src_accession, src_chain) except (IOError, ValueError) as ex: target.errors.append(ex) continue if src_chain == '_': frag_chain = source.first_chain else: frag_chain = source.chains[src_chain] if not frag_chain.has_torsion: frag_chain.compute_torsion() fragment = self._factory.assignment( source=frag_chain, start=row['SourceStart'], end=row['SourceEnd'], id=row['FragmentName'], qstart=row['Start'], qend=row['End'], probability=row['Probability'], score=row['Score'], neff=row['Neff'], rmsd=row['RMSD'], tm_score=row['TMScore'], internal_id=row['InternalID']) target.assign(fragment) if ss: self._attach_sec_structure(target, target_id, type) return target def _attach_sec_structure(self, target, target_id, type): ss = {} for row in self.assignments_sec_structure(target_id, type): frag_id, state = row["AssignmentID"], row["DSSP"] if row[frag_id] not in ss: ss[frag_id] = [] ss[frag_id].append(state) for a in target.matches: if a.internal_id in ss: dssp = ''.join(ss[a.internal_id]) a.secondary_structure = dssp python-csb-1.2.3+dfsg.orig/csb/bio/hmm/0000755000000000000000000000000012300362004016246 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/bio/hmm/pseudocounts.py0000666000000000000000000003755512266476572021431 0ustar rootrootimport sys import csb.core import csb.bio.sequence as sequence from csb.bio.hmm import States, ScoreUnits, Transition, State GONNET = [10227, 3430, 2875, 3869, 1625, 2393, 4590, 6500, 2352, 3225, 5819, 4172, 1435, 1579, 3728, 4610, 6264, 418, 1824, 5709, 3430, 7780, 2209, 2589, 584, 2369, 3368, 3080, 2173, 1493, 3093, 5701, 763, 859, 1893, 2287, 3487, 444, 1338, 2356, 2875, 2209, 3868, 3601, 501, 1541, 2956, 3325, 1951, 1065, 2012, 2879, 532, 688, 1480, 2304, 3204, 219, 1148, 1759, 3869, 2589, 3601, 8618, 488, 2172, 6021, 4176, 2184, 1139, 2151, 3616, 595, 670, 2086, 2828, 3843, 204, 1119, 2015, 1625, 584, 501, 488, 5034, 355, 566, 900, 516, 741, 1336, 591, 337, 549, 419, 901, 1197, 187, 664, 1373, 2393, 2369, 1541, 2172, 355, 1987, 2891, 1959, 1587, 1066, 2260, 2751, 570, 628, 1415, 1595, 2323, 219, 871, 1682, 4590, 3368, 2956, 6021, 566, 2891, 8201, 3758, 2418, 1624, 3140, 4704, 830, 852, 2418, 2923, 4159, 278, 1268, 2809, 6500, 3080, 3325, 4176, 900, 1959, 3758, 26066, 2016, 1354, 2741, 3496, 741, 797, 2369, 3863, 4169, 375, 1186, 2569, 2352, 2173, 1951, 2184, 516, 1587, 2418, 2016, 5409, 1123, 2380, 2524, 600, 1259, 1298, 1642, 2446, 383, 876, 1691, 3225, 1493, 1065, 1139, 741, 1066, 1624, 1354, 1123, 6417, 9630, 1858, 1975, 2225, 1260, 1558, 3131, 417, 1697, 7504, 5819, 3093, 2012, 2151, 1336, 2260, 3140, 2741, 2380, 9630, 25113, 3677, 4187, 5540, 2670, 2876, 5272, 1063, 3945, 11005, 4172, 5701, 2879, 3616, 591, 2751, 4704, 3496, 2524, 1858, 3677, 7430, 949, 975, 2355, 2847, 4340, 333, 1451, 2932, 1435, 763, 532, 595, 337, 570, 830, 741, 600, 1975, 4187, 949, 1300, 1111, 573, 743, 1361, 218, 828, 2310, 1579, 859, 688, 670, 549, 628, 852, 797, 1259, 2225, 5540, 975, 1111, 6126, 661, 856, 1498, 1000, 4464, 2602, 3728, 1893, 1480, 2086, 419, 1415, 2418, 2369, 1298, 1260, 2670, 2355, 573, 661, 11834, 2320, 3300, 179, 876, 2179, 4610, 2287, 2304, 2828, 901, 1595, 2923, 3863, 1642, 1558, 2876, 2847, 743, 856, 2320, 3611, 4686, 272, 1188, 2695, 6264, 3487, 3204, 3843, 1197, 2323, 4159, 4169, 2446, 3131, 5272, 4340, 1361, 1498, 3300, 4686, 8995, 397, 1812, 5172, 418, 444, 219, 204, 187, 219, 278, 375, 383, 417, 1063, 333, 218, 1000, 179, 272, 397, 4101, 1266, 499, 1824, 1338, 1148, 1119, 664, 871, 1268, 1186, 876, 1697, 3945, 1451, 828, 4464, 876, 1188, 1812, 1266, 9380, 2227, 5709, 2356, 1759, 2015, 1373, 1682, 2809, 2569, 1691, 7504, 11005, 2932, 2310, 2602, 2179, 2695, 5172, 499, 2227.0, 11569.0] """ Gonnet matrix frequencies taken from HHpred """ class PseudocountBuilder(object): """ Constructs profile HMMs with pseudocounts. """ def __init__(self, hmm): self._hmm = hmm @property def hmm(self): return self._hmm def add_emission_pseudocounts(self, tau=0.1, pca=2.5, pcb=0.5, pcc=1.0): """ Port from HHpred, it uses the conditional background probabilities, inferred from the Gonnet matrix. @param tau: admission weight, i.e how much of the final score is determined by the background probabilities. 0.0=no pseudocounts. @type tau: float """ from numpy import array, dot, transpose, clip if self.hmm.pseudocounts or self.hmm.emission_pseudocounts: return if abs(tau) < 1e-6: return # Assume probabilities if not self.hmm.score_units == ScoreUnits.Probability: self.hmm.convert_scores(units=ScoreUnits.Probability) alphabet = csb.core.Enum.values(sequence.StdProteinAlphabet) ## S = SubstitutionMatrix(substitution_matrix) s_mat = array(GONNET) #Normalize s_mat /= s_mat.sum() s_mat = s_mat.reshape((len(alphabet), len(alphabet))) # Marginalize matrix s_marginal = s_mat.sum(-1) s_conditional = s_mat / s_marginal # Get data and info from hmm em = array([ [layer[States.Match].emission[aa] or 0.0 for aa in alphabet] for layer in self.hmm.layers]) em = clip(em, sys.float_info.min, 1.) neff_m = array([l.effective_matches for l in self.hmm.layers]) g = dot(em, transpose(s_conditional)) if neff_m is not None: tau = clip(pca / (1. + (neff_m / pcb) ** pcc), 0.0, pcc) e = transpose((1. - tau) * transpose(em) + tau * transpose(g)) else: e = (1. - tau) * em + tau * g # Renormalize e e = transpose(transpose(e) / e.sum(-1)) for i, layer in enumerate(self.hmm.layers): layer[States.Match].emission.set(dict(zip(alphabet, e[i]))) self.hmm.emission_pseudocounts = True return def add_transition_pseudocounts(self, gapb=1., gapd=0.15, gape=1.0, gapf=0.6, gapg=0.6, gapi=0.6): """ Add pseudocounts to the transitions. A port from hhsearch -gapb 1.0 -gapd 0.15 -gape 1.0 -gapf 0.6 -gapg 0.6 -gapi 0.6 """ from numpy import array if not self.hmm._score_units == ScoreUnits.Probability: self.hmm.convert_scores(units=ScoreUnits.Probability) if self.hmm.pseudocounts or self.hmm.transition_pseudocounts: return # We need a fully populated HMM so first add all missing states states = [States.Match, States.Insertion, States.Deletion] background = self.hmm.layers[1][States.Match].background for layer in self.hmm.layers: rank = layer.rank for state in states: if state not in layer: if state is States.Deletion: # Add a new Deletion state deletion = State(States.Deletion) deletion.rank = rank layer.append(deletion) elif state is States.Insertion: # Add a new Deletion state insertion = State(States.Insertion, emit=csb.core.Enum.members( sequence.SequenceAlphabets.Protein)) insertion.background.set(background) insertion.emission.set(background) insertion.rank = rank layer.append(insertion) if not self.hmm.start_insertion: insertion = State(States.Insertion, emit=csb.core.Enum.members( sequence.SequenceAlphabets.Protein)) insertion.background.set(background) insertion.emission.set(background) insertion.rank = 0 self.hmm.start_insertion = insertion # make hmm completly connected for i in range(1, self.hmm.layers.length): layer = self.hmm.layers[i] #Start with match state state = layer[States.Match] if not States.Insertion in state.transitions: state.transitions.append(Transition(state, self.hmm.layers[i][States.Insertion], 0.0)) if not States.Deletion in state.transitions: state.transitions.append(Transition(state, self.hmm.layers[i + 1][States.Deletion], 0.0)) state = layer[States.Insertion] if not States.Insertion in state.transitions: state.transitions.append(Transition(state, self.hmm.layers[i][States.Insertion], 0.0)) if not States.Match in state.transitions: state.transitions.append(Transition(state, self.hmm.layers[i + 1][States.Match], 0.0)) state = layer[States.Deletion] if not States.Deletion in state.transitions: state.transitions.append(Transition(state, self.hmm.layers[i + 1][States.Deletion], 0.0)) if not States.Match in state.transitions: state.transitions.append(Transition(state, self.hmm.layers[i + 1][States.Match], 0.0)) # start layer state = self.hmm.start if not States.Insertion in self.hmm.start.transitions: state.transitions.append(Transition(self.hmm.start, self.hmm.start_insertion, 0.0)) if not States.Deletion in self.hmm.start.transitions: state.transitions.append(Transition(self.hmm.start, self.hmm.layers[1][States.Deletion], 0.0)) state = self.hmm.start_insertion if not States.Insertion in self.hmm.start_insertion.transitions: state.transitions.append(Transition(self.hmm.start_insertion, self.hmm.start_insertion, 0.0)) if not States.Match in self.hmm.start_insertion.transitions: state.transitions.append(Transition(self.hmm.start_insertion, self.hmm.layers[1][States.Match], 0.0)) # last layer state = self.hmm.layers[-1][States.Match] if not States.Insertion in state.transitions: state.transitions.append(Transition(state, self.hmm.layers[-1][States.Insertion], 0.0)) state = self.hmm.layers[-1][States.Insertion] if not States.Insertion in state.transitions: state.transitions.append(Transition(state, self.hmm.layers[-1][States.Insertion], 0.0)) if not States.End in state.transitions: state.transitions.append(Transition(state, self.hmm.end, 0.0)) state = self.hmm.layers[-1][States.Deletion] if not States.End in state.transitions: state.transitions.append(Transition(state, self.hmm.end, 0.0)) # Now we have created a fully connected HMM # Lates add pseuod counts # Calculate pseudo counts # to be honest I really do not know how they came up with this pc_MD = pc_MI = 0.0286 * gapd pc_MM = 1. - 2 * pc_MD pc_DD = pc_II = gape / (gape - 1 + 1 / 0.75) pc_DM = pc_IM = 1. - pc_II # Get current transtion probabilities t_mm = self.hmm.start.transitions[States.Match].probability t_mi = self.hmm.start.transitions[States.Insertion].probability t_md = self.hmm.start.transitions[States.Deletion].probability # Transitions from Match state n_eff = self.hmm.effective_matches t = array([(n_eff - 1) * t_mm + gapb * pc_MM, (n_eff - 1) * t_mi + gapb * pc_MI, (n_eff - 1) * t_md + gapb * pc_MD]) # normalize to one t /= t.sum() # Set self.hmm.start.transitions[States.Match].probability = t[0] self.hmm.start.transitions[States.Insertion].probability = t[1] self.hmm.start.transitions[States.Deletion].probability = t[2] # Rinse and repeat t_im = self.hmm.start_insertion.transitions[States.Match].probability t_ii = self.hmm.start_insertion.transitions[States.Insertion].probability t = array([t_im + gapb * pc_IM, t_ii + gapb * pc_II]) t /= t.sum() self.hmm.start_insertion.transitions[States.Match].probability = t[0] t_ii = self.hmm.start_insertion.transitions[States.Insertion].probability = t[1] # And now for all layers for layer in self.hmm.layers[:-1]: # Get current transtion probabilities t_mm = layer[States.Match].transitions[States.Match].probability t_mi = layer[States.Match].transitions[States.Insertion].probability t_md = layer[States.Match].transitions[States.Deletion].probability n_eff = layer.effective_matches t = array([(n_eff - 1) * t_mm + gapb * pc_MM, (n_eff - 1) * t_mi + gapb * pc_MI, (n_eff - 1) * t_md + gapb * pc_MD]) # normalize to one t /= t.sum() layer[States.Match].transitions[States.Match].probability = t[0] layer[States.Match].transitions[States.Insertion].probability = t[1] layer[States.Match].transitions[States.Deletion].probability = t[2] # Transitions from insert state t_im = layer[States.Insertion].transitions[States.Match].probability t_ii = layer[States.Insertion].transitions[States.Insertion].probability n_eff = layer.effective_insertions t = array([t_im * n_eff + gapb * pc_IM, t_im * n_eff + gapb * pc_II]) # normalize to one t /= t.sum() layer[States.Insertion].transitions[States.Match].probability = t[0] layer[States.Insertion].transitions[States.Insertion].probability = t[1] # Transitions form deletion state t_dm = layer[States.Deletion].transitions[States.Match].probability t_dd = layer[States.Deletion].transitions[States.Deletion].probability n_eff = layer.effective_deletions t = array([t_dm * n_eff + gapb * pc_DM, t_dd * n_eff + gapb * pc_DD]) # normalize to one t /= t.sum() layer[States.Deletion].transitions[States.Match].probability = t[0] layer[States.Deletion].transitions[States.Deletion].probability = t[1] #Last layer layer = self.hmm.layers[-1] t_mm = layer[States.Match].transitions[States.End].probability t_mi = layer[States.Match].transitions[States.Insertion].probability n_eff = layer.effective_matches # No deletion t = array([(n_eff - 1) * t_mm + gapb * pc_MM, (n_eff - 1) * t_mi + gapb * pc_MI]) # normalize to one t /= t.sum() layer[States.Match].transitions[States.End].probability = t[0] layer[States.Match].transitions[States.Insertion].probability = t[1] # Transitions from insert state t_im = layer[States.Insertion].transitions[States.End].probability t_ii = layer[States.Insertion].transitions[States.Insertion].probability n_eff = layer.effective_insertions t = array([t_im * n_eff + gapb * pc_IM, t_im * n_eff + gapb * pc_II]) # normalize to one t /= t.sum() layer[States.Insertion].transitions[States.End].probability = t[0] layer[States.Insertion].transitions[States.Insertion].probability = t[1] layer[States.Deletion].transitions[States.End].probability = 1. self.hmm.transition_pseudocounts = True return python-csb-1.2.3+dfsg.orig/csb/bio/hmm/__init__.py0000666000000000000000000016302112266476572020421 0ustar rootroot""" HHpred and Hidden Markov Model APIs. This package defines the abstractions for working with HHpred's HMMs and hit lists. L{ProfileHMM} is the most important object of this module. It describes a sequence profile hidden Markov model in the way HHpred sees this concept: - a profile is composed of a list of L{HMMLayer}s, which contain a number of L{State}s - these L{States} can be of different types: Match, Insertion Deletion, etc. - a profile contains a multiple alignment, from which it is derived - this multiple alignment is an A3M (condensed) Alignment, where the first sequence is a master sequence - the match states in all layers correspond to the residues of the master sequence L{ProfileHMM} objects provide list-like access to their layers: >>> hmm.layers[1] # first layer: layer at master residue=1 Every layer provides dictionary-like access to its states: >>> layer[States.Match] and every state provides dictionary-like access to its transitions to other states: >>> state = hmm.layers[1][States.match] >>> state.transitions[States.Insertion] # Match > Insertion >>> transition.predecessor # source state >>> transition.successor # target state Whether this transition points to a state at the same (i) or the next layer (i+1) depends on the semantics of the source and the target states. Building HMMs from scratch is supported through a number of C{append} methods at various places: >>> layer = HMMLayer(...) >>> layer.append(State(...)) >>> hmm.layers.append(layer) See L{HMMLayersCollection}, L{HMMLayer}, L{EmissionTable} and L{TransitionTable} for details. """ import sys import math import csb.core import csb.io import csb.bio.structure as structure import csb.bio.sequence as sequence from csb.core import Enum class UnobservableStateError(AttributeError): pass class StateNotFoundError(csb.core.ItemNotFoundError): pass class TransitionNotFoundError(StateNotFoundError): pass class LayerIndexError(csb.core.CollectionIndexError): pass class StateExistsError(KeyError): pass class TransitionExistsError(KeyError): pass class EmissionExistsError(KeyError): pass class HMMArgumentError(ValueError): pass class States(csb.core.enum): """ Enumeration of HMM state types """ Match='M'; Insertion='I'; Deletion='D'; Start='S'; End='E' class ScoreUnits(csb.core.enum): """ Enumeration of HMM emission and transition score units """ LogScales='LogScales'; Probability='Probability' BACKGROUND = [ 0.076627178753322270, 0.018866884241976509, 0.053996136712517316, 0.059788009880742142, 0.034939432842683173, 0.075415244982547675, 0.036829356494115069, 0.050485048600600511, 0.059581159080509941, 0.099925728794059046, 0.021959667190729986, 0.040107059298840765, 0.045310838527464106, 0.032644867589507229, 0.051296350550656143, 0.046617000834108295, 0.071051060827250878, 0.072644631719882335, 0.012473412286822654, 0.039418044025976547 ] """ Background amino acid probabilities """ RELATIVE_SA = { 'A': 0.02, 'B': 0.14, 'C': 0.33, 'D': 0.55, 'E': 1.00 } """ Relative solvent accessibility codes (upper bounds) """ class ProfileHMM(object): """ Describes a protein profile Hidden Markov Model. Optional parameters: @param units: defines the units of the transition and emission scores @type units: L{ScoreUnits} @param scale: the scaling factor used to convert emission/transition probabilities @type scale: float @param logbase: the base of the logarithm used for scaling the emission and transition probabilities @type logbase: float """ def __init__(self, units=ScoreUnits.LogScales, scale=-1000., logbase=2): self._name = None self._id = None self._family = None self._length = ProfileLength(0, 0) self._alignment = None self._consensus = None self._dssp = None self._dssp_solvent = None self._psipred = None self._effective_matches = None self._evd = EVDParameters(None, None) self._version = None self._pseudocounts = False self._emission_pseudocounts = False self._transition_pseudocounts = False self._layers = HMMLayersCollection() self._start = State(States.Start) self._start_insertion = None self._end = State(States.End) self._scale = scale self._logbase = logbase if units is None: self._score_units = ScoreUnits.LogScales else: self._score_units = units @property def name(self): """ Profile name (NAME) @rtype: str """ return self._name @name.setter def name(self, value): self._name = str(value) @property def id(self): """ Profile entry ID (FILE) @rtype: str """ return self._id @id.setter def id(self, value): self._id = str(value) @property def family(self): """ Alternative entry ID (FAM) @rtype: str """ return self._family @family.setter def family(self, value): self._family = str(value) @property def length(self): """ Profile length @rtype: L{ProfileLength} """ return self._length @length.setter def length(self, value): if not isinstance(value, ProfileLength): raise TypeError(value) self._length = value @property def alignment(self): """ Source multiple alignment @rtype: L{A3MAlignment} """ return self._alignment @alignment.setter def alignment(self, value): if not isinstance(value, sequence.A3MAlignment): raise TypeError(value) self._alignment = value @property def consensus(self): """ Consensus sequence @rtype: L{AbstractSequence} """ return self._consensus @consensus.setter def consensus(self, value): if not isinstance(value, sequence.AbstractSequence): raise TypeError(value) self._consensus = value @property def dssp(self): """ DSSP (calculated) secondary structure @rtype: L{SecondaryStructure} """ return self._dssp @dssp.setter def dssp(self, value): if not isinstance(value, structure.SecondaryStructure): raise TypeError(value) self._dssp = value @property def dssp_solvent(self): """ Solvent accessibility values @rtype: str """ return self._dssp_solvent @dssp_solvent.setter def dssp_solvent(self, value): self._dssp_solvent = str(value) @property def psipred(self): """ PSIPRED (predicted) secondary structure @rtype: L{SecondaryStructure} """ return self._psipred @psipred.setter def psipred(self, value): if not isinstance(value, structure.SecondaryStructure): raise TypeError(value) self._psipred = value @property def effective_matches(self): """ Number of effective matches (NEFF) """ return self._effective_matches @effective_matches.setter def effective_matches(self, value): self._effective_matches = value @property def evd(self): """ Extreme-value distribution parameters (EVD) @rtype: L{EVDParameters} """ return self._evd @evd.setter def evd(self, value): if not isinstance(value, EVDParameters): raise TypeError(value) self._evd = value @property def version(self): """ Format version number (HHsearch) @rtype: str """ return self._version @version.setter def version(self, value): self._version = str(value) @property def pseudocounts(self): """ @rtype: bool """ return self._pseudocounts @pseudocounts.setter def pseudocounts(self, value): self._pseudocounts = bool(value) @property def emission_pseudocounts(self): """ @rtype: bool """ return self._emission_pseudocounts @emission_pseudocounts.setter def emission_pseudocounts(self, value): self._emission_pseudocounts = bool(value) @property def transition_pseudocounts(self): """ @rtype: bool """ return self._transition_pseudocounts @transition_pseudocounts.setter def transition_pseudocounts(self, value): self._transition_pseudocounts = bool(value) @property def layers(self): """ List-like access to the HMM's layers @rtype: L{HMMLayersCollection} """ return self._layers @property def start(self): """ Start state (at the start layer) @rtype: L{State} """ return self._start @start.setter def start(self, value): if value is None or (isinstance(value, State) and value.type == States.Start): self._start = value else: raise TypeError(value) @property def start_insertion(self): """ Insertion state at the start layer @rtype: L{State} """ return self._start_insertion @start_insertion.setter def start_insertion(self, value): if value is None or (isinstance(value, State) and value.type == States.Insertion): self._start_insertion = value else: raise TypeError(value) @property def end(self): """ Final state (at the end layer) @rtype: L{State} """ return self._end @end.setter def end(self, value): if value is None or (isinstance(value, State) and value.type == States.End): self._end = value else: raise TypeError(value) @property def scale(self): """ Score scaling factor @rtype: float """ return self._scale @property def logbase(self): """ Base of the logarithm used for score scaling @rtype: float """ return self._logbase @property def score_units(self): """ Current score units @rtype: L{ScoreUnits} member """ return self._score_units @property def residues(self): """ List of representative residues, attached to each layer @rtype: collection of L{Residue} """ res = [layer.residue for layer in self.layers] return csb.core.ReadOnlyCollectionContainer( res, type=structure.Residue, start_index=1) @property def all_layers(self): """ A list of layers including start and start_insertion @rtype: list of L{HMMLayer} """ complete_layers = [] first_layer = HMMLayer(rank=0, residue=None) first_layer.append(self.start) if self.start_insertion: first_layer.append(self.start_insertion) complete_layers.append(first_layer) for layer in self.layers: complete_layers.append(layer) return complete_layers @property def has_structure(self): """ True if this profile contains structural data @rtype: bool """ has = False for layer in self.layers: if layer.residue.has_structure: return True return has def serialize(self, file_name): """ Serialize this HMM to a file. @param file_name: target file name @type file_name: str """ rec = sys.getrecursionlimit() sys.setrecursionlimit(10000) csb.io.Pickle.dump(self, open(file_name, 'wb')) sys.setrecursionlimit(rec) @staticmethod def deserialize(file_name): """ De-serialize an HMM from a file. @param file_name: source file name (pickle) @type file_name: str """ rec = sys.getrecursionlimit() sys.setrecursionlimit(10000) try: return csb.io.Pickle.load(open(file_name, 'rb')) finally: sys.setrecursionlimit(rec) def _convert(self, units, score, scale, logbase): if units == ScoreUnits.Probability: return logbase ** (score / scale) elif units == ScoreUnits.LogScales: if score == 0: #score = sys.float_info.min return None return math.log(score, logbase) * scale else: raise ValueError('Unknown target unit {0}'.format(units)) def to_hmm(self, output_file=None, convert_scores=False): """ Dump the profile in HHM format. @param output_file: the output file name @type output_file: str @param convert_scores: if True, forces automatic convertion to L{ScoreUnits}.LogScales, which is required by the output file format @type convert_scores: bool """ from csb.bio.io.hhpred import HHMFileBuilder if convert_scores: self.convert_scores(ScoreUnits.LogScales) temp = csb.io.MemoryStream() builder = HHMFileBuilder(temp) builder.add_hmm(self) data = temp.getvalue() temp.close() if not output_file: return data else: with csb.io.EntryWriter(output_file, close=False) as out: out.write(data) def segment(self, start, end): """ Extract a sub-segment of the profile. @param start: start layer of the segment (rank) @type start: int @param end: end layer of the segment (rank) @type end: int @return: a deepcopy of the extracted HMM segment @rtype: L{ProfileHMMSegment} """ return ProfileHMMSegment(self, start, end) def subregion(self, start, end): return ProfileHMMRegion(self, start, end) def add_emission_pseudocounts(self, *a, **k): """ See L{csb.bio.hmm.pseudocounts.PseudocountBuilder} """ from csb.bio.hmm.pseudocounts import PseudocountBuilder PseudocountBuilder(self).add_emission_pseudocounts(*a, **k) def add_transition_pseudocounts(self, *a, **k): """ See L{csb.bio.hmm.pseudocounts.PseudocountBuilder} """ from csb.bio.hmm.pseudocounts import PseudocountBuilder PseudocountBuilder(self).add_transition_pseudocounts(*a, **k) def structure(self, chain_id=None, accession=None): """ Extract the structural information from the HMM. @param accession: defines the accession number of the structure @type accession: str @param chain_id: defines explicitly the chain identifier @type chain_id: str @return: a shallow L{Structure} wrapper around the residues in the HMM. @rtype: L{Structure} """ struct = structure.Structure(accession or self.id) chain = self.chain(chain_id) struct.chains.append(chain) return struct def chain(self, chain_id=None): """ Extract the structural information from the HMM. @param chain_id: defines explicitly the chain identifier @type chain_id: str @return: a shallow L{Chain} wrapper around the residues in the HMM. @rtype: L{Chain} """ if chain_id is None: if self.id: chain_id = self.id.rstrip()[-1] else: chain_id = '_' chain = structure.Chain(chain_id, type=sequence.SequenceTypes.Protein, residues=self.residues) chain._torsion_computed = True return chain def emission_profile(self): """ Extract the emission scores of all match states in the profile. The metric of the emission scores returned depends on the current hmm.score_units setting - you may need to call hmm.convert_scores() to adjust the hmm to your particular needs. @return: a list of dictionaries; each dict key is a single amino acid @rtype: list """ profile = [] for layer in self.layers: emission = {} for aa in layer[States.Match].emission: emission[str(aa)] = layer[States.Match].emission[aa] or 0.0 profile.append(emission) return profile def convert_scores(self, units=ScoreUnits.Probability, method=None): """ Convert emission and transition scores to the specified units. @param units: the target units for the conversion (a member of L{ScoreUnits}). @type units: L{csb.core.EnumItem} @param method: if defined, implements the exact mathematical transformation that will be applied. It must be a function or lambda expression with the following signature:: def (target_units, score, scale, logbase) and it has to return the score converted to C{target_units}. If method performs a conversion from probabilities to scaled logs, you should also update C{hmm.scale} and C{hmm.logbase}. @type method: function, lambda """ if self._score_units == units: return if method is not None: convert = method else: convert = self._convert for layer in self.layers: for state_kind in layer: state = layer[state_kind] if not state.silent: for residue in state.emission: if state.emission[residue] is not None: state.emission.update(residue, convert( units, state.emission[residue], self.scale, self.logbase)) for residue in state.background: if state.background[residue] is not None: state.background.update(residue, convert( units, state.background[residue], self.scale, self.logbase)) for tran_kind in state.transitions: transition = state.transitions[tran_kind] transition.probability = convert(units, transition.probability, self.scale, self.logbase) # The Neff-s are interger numbers and should not be transformed # (except when writing the profile to a hhm file) if self.start_insertion: for t_it in self.start_insertion.transitions: transition = self.start_insertion.transitions[t_it] transition.probability = convert(units, transition.probability, self.scale, self.logbase) for residue in self.start_insertion.emission: state = self.start_insertion if state.emission[residue] is not None: state.emission.update(residue, convert(units, state.emission[residue], self.scale, self.logbase)) state.background.update(residue, convert(units, state.background[residue], self.scale, self.logbase)) for tran_kind in self.start.transitions: transition = self.start.transitions[tran_kind] transition.probability = convert(units, transition.probability, self.scale, self.logbase) self._score_units = units def emission_similarity(self, other): """ Compute the Log-sum-of-odds score between the emission tables of self and other (Soeding 2004). If no observable Match state is found at a given layer, the Insertion state is used instead. @note: This is not a full implementation of the formula since only emission vectors are involved in the computation and any transition probabilities are ignored. @param other: the subject HMM @type other: L{ProfileHMM} @return: emission log-sum-of-odds similarity between C{self} and C{other} @rtype: float @raise ValueError: when self and other differ in their length, when the score_units are not Probability, or when no observable states are present """ score = 1 if self.layers.length != other.layers.length or self.layers.length < 1: raise ValueError('Both HMMs must have the same nonzero number of layers') if self.score_units != ScoreUnits.Probability or \ other.score_units != ScoreUnits.Probability: raise ValueError('Scores must be converted to probabilities first.') for q_layer, s_layer in zip(self.layers, other.layers): try: if States.Match in q_layer and not q_layer[States.Match].silent: q_state = q_layer[States.Match] else: q_state = q_layer[States.Insertion] if States.Match in s_layer and not s_layer[States.Match].silent: s_state = s_layer[States.Match] else: s_state = s_layer[States.Insertion] except csb.core.ItemNotFoundError: raise ValueError('Query and subject must contain observable states ' 'at each layer') emission_dotproduct = 0 for aa in q_state.emission: q_emission = q_state.emission[aa] or sys.float_info.min s_emission = s_state.emission[aa] or sys.float_info.min emission_dotproduct += (q_emission * s_emission / q_state.background[aa]) score *= emission_dotproduct return math.log(score) def _assign_secstructure(self): """ Attach references from each profile layer to the relevant DSSP secondary structure element. """ assert self.dssp is not None for motif in self.dssp: for i in range(motif.start, motif.end + 1): self.layers[i].residue.secondary_structure = motif class ProfileHMMSegment(ProfileHMM): """ Represents a segment (fragment) of a ProfileHMM. @param hmm: source HMM @type hmm: ProfileHMM @param start: start layer of the segment (rank) @type start: int @param end: end layer of the segment (rank) @type end: int @raise ValueError: when start or end positions are out of range """ def __init__(self, hmm, start, end): if start < hmm.layers.start_index or start > hmm.layers.last_index: raise IndexError('Start position {0} is out of range'.format(start)) if end < hmm.layers.start_index or end > hmm.layers.last_index: raise IndexError('End position {0} is out of range'.format(end)) #hmm = csb.core.deepcopy(hmm) super(ProfileHMMSegment, self).__init__(units=hmm.score_units, scale=hmm.scale, logbase=hmm.logbase) self.id = hmm.id self.family = hmm.family self.name = hmm.name self.pseudocounts = hmm.pseudocounts self.evd = hmm.evd self.version = hmm.version self.source = hmm.id self._source_start = start self._source_end = end if hmm.alignment: self.alignment = hmm.alignment.hmm_subregion(start, end) self.consensus = hmm.consensus.subregion(start, end) layers = csb.core.deepcopy(hmm.layers[start : end + 1]) max_score = 1.0 if hmm.score_units != ScoreUnits.Probability: max_score = hmm._convert(hmm.score_units, max_score, hmm.scale, hmm.logbase) self._build_graph(layers, max_score) if hmm.dssp: self.dssp = hmm.dssp.subregion(start, end) self._assign_secstructure() if hmm.psipred: self.psipred = hmm.psipred.subregion(start, end) self.length.layers = self.layers.length self.length.matches = self.layers.length self.effective_matches = sum([(l.effective_matches or 0.0) for l in self.layers]) / self.layers.length @property def source_start(self): """ Start position of this segment in its source HMM @rtype: int """ return self._source_start @property def source_end(self): """ End position of this segment in its source HMM @rtype: int """ return self._source_end def _build_graph(self, source_layers, max_score): for rank, layer in enumerate(source_layers, start=1): for atom_kind in layer.residue.atoms: layer.residue.atoms[atom_kind].rank = rank layer.residue._rank = rank layer.rank = rank self.layers.append(layer) if rank == 1: for state_kind in layer: if state_kind in(States.Match, States.Deletion): start_tran = Transition(self.start, layer[state_kind], max_score) self.start.transitions.append(start_tran) elif rank == len(source_layers): for state_kind in layer: state = layer[state_kind] if not (States.End in state.transitions or States.Match in state.transitions): state.transitions.set({}) else: end_tran = Transition(state, self.end, max_score) state.transitions.set({States.End: end_tran}) # TODO: I->I ? class EmissionProfileSegment(ProfileHMMSegment): """ Represents a segment of the Match state emission probabilities of a L{ProfileHMM}. Contains only Match states, connected with equal transition probabilities of 100%. """ def _build_graph(self, source_layers): factory = StateFactory() for rank, source_layer in enumerate(source_layers, start=1): emission = source_layer[States.Match].emission background = source_layer[States.Match].background match = factory.create_match(emission, background) match.rank = rank layer = HMMLayer(rank, source_layer.residue) layer.append(match) self.layers.append(layer) if rank == 1: self.start.transitions.append(Transition(self.start, match, 1.0)) elif rank < len(source_layers): prev_match = self.layers[rank - 1][States.Match] prev_match.transitions.append(Transition(prev_match, match, 1.0)) elif rank == len(source_layers): match.transitions.append(Transition(match, self.end, 1.0)) else: assert False class ProfileHMMRegion(ProfileHMM): """ A shallow proxy referring to a sub-region of a given Profile HMM. @param hmm: source HMM @type hmm: L{ProfileHMM} @param start: start layer of the segment (rank) @type start: int @param end: end layer of the segment (rank) @type end: int @raise ValueError: when start or end positions are out of range """ def __init__(self, hmm, start, end): if start < hmm.layers.start_index or start > hmm.layers.last_index: raise IndexError('Start position {0} is out of range'.format(start)) if end < hmm.layers.start_index or end > hmm.layers.last_index: raise IndexError('End position {0} is out of range'.format(end)) if hmm.score_units != ScoreUnits.Probability: raise ValueError('Scores must be converted to probabilities first.') self._layers = HMMLayersCollection(hmm.layers[start : end + 1]) self._score_units = hmm.score_units self.id = hmm.id self.name = hmm.name self.family = hmm.family self._source_start = start self._source_end = end @property def source_start(self): """ Start position of this segment in its source HMM @rtype: int """ return self._source_start @property def source_end(self): """ End position of this segment in its source HMM @rtype: int """ return self._source_end class ProfileLength(object): def __init__(self, matches, layers): self.matches = matches self.layers = layers class EVDParameters(object): def __init__(self, lamda, mu): self.lamda = lamda self.mu = mu def __nonzero__(self): return self.__bool__() def __bool__(self): return (self.lamda is not None or self.mu is not None) class EmissionTable(csb.core.DictionaryContainer): """ Represents a lookup table of emission probabilities. Provides dictionary-like access: >>> state.emission[ProteinAlphabet.ALA] emission probability for ALA @param emission: an initialization dictionary of emission probabilities @type emission: dict @param restrict: a list of residue types allowed for this emission table. Defaults to the members of L{csb.bio.sequence.ProteinAlphabet} @type restrict: list """ def __init__(self, emission=None, restrict=Enum.members(sequence.ProteinAlphabet)): super(EmissionTable, self).__init__(emission, restrict) def append(self, residue, probability): """ Append a new emission probability to the table. @param residue: residue name (type) - a member of L{csb.bio.sequence.ProteinAlphabet} @type residue: L{csb.core.EnumItem} @param probability: emission score @type probability: float @raise EmissionExistsError: if residue is already defined """ if residue in self: raise EmissionExistsError('Residue {0} is already defined.'.format(residue)) super(EmissionTable, self).append(residue, probability) def set(self, table): """ Set the emission table using the dictionary provided in the argument. @param table: the new emission table @type table: dict """ super(EmissionTable, self)._set(table) def update(self, residue, probability): """ Update the emission C{probability} of a given emission C{residue}. @param residue: name (type) of the residue to be updated @type residue: L{csb.core.EnumItem} @param probability: new emission score @type probability: float """ super(EmissionTable, self)._update({residue: probability}) class TransitionTable(csb.core.DictionaryContainer): """ Represents a lookup table of transitions that are possible from within a given state. Provides dictionary-like access, where dictionary keys are target states. These are members of the L{States} enumeration, e.g.: >>> state.transitions[States.Match] transition info regarding transition from the current state to a Match state >>> state.transitions[States.Match].predecessor state >>> state.transitions[States.Match].successor the next match state @param transitions: an initialization dictionary of target L{State}:L{Transition} pairs @type transitions: dict @param restrict: a list of target states allowed for this transition table. Defaults to the L{States} enum members @type restrict: list """ def __init__(self, transitions=None, restrict=Enum.members(States)): super(TransitionTable, self).__init__(transitions, restrict) @property def _exception(self): return TransitionNotFoundError def append(self, transition): """ Append a new C{transition} to the table. @param transition: transition info @type transition: L{Transition} @raise TransitionExistsError: when a transition to the same target state already exists for the current state """ if transition.successor.type in self: msg = 'Transition to a {0} state is already defined.' raise TransitionExistsError(msg.format(transition.successor.type)) super(TransitionTable, self).append(transition.successor.type, transition) def set(self, table): """ Set the transition table using the dictionary provided in the argument. @param table: the new transition table @type table: dict """ super(TransitionTable, self)._set(table) def update(self, target_statekind, transition): """ Update the information of a transition, which points to a target state of the specified L{States} kind. @param target_statekind: the key of the transition to be updated @type target_statekind: L{csb.core.EnumItem} @param transition: new transition info object @type transition: L{Transition} @raise ValueError: if I{transition.successor.type} differs from C{target_statekind} """ if transition.successor.type != target_statekind: raise ValueError("Successor's type differs from the specified target state.") super(TransitionTable, self)._update({target_statekind: transition}) class HMMLayersCollection(csb.core.CollectionContainer): """ Provides consecutive, 1-based access to all of the layers in the profile. Each profile layer contains a catalog of available states at that index, e.g.: >>> profile.layers[i] the catalog at profile layer i >>> profile.layers[i][States.Deletion] the deletion state at index i @param layers: initialization list of L{HMMLayer}s @type layers: list """ def __init__(self, layers=None): super(HMMLayersCollection, self).__init__(layers, type=HMMLayer, start_index=1) @property def _exception(self): return LayerIndexError class HMMLayer(csb.core.DictionaryContainer): """ Provides a dictionary-like catalog of the available states at this layer. Lookup keys are members of the L{States} enumeration, e.g.: >>> profile.layers[i][States.Deletion] the deletion state at layer number i @param rank: layer's number @type rank: int @param residue: a representative L{ProteinResidue} that is associated with this layer @type residue: L{ProteinResidue} @param states: initialization dictionary of L{States}.Item:L{State} pairs @type states: dict """ def __init__(self, rank, residue, states=None): super(HMMLayer, self).__init__(states, restrict=Enum.members(States)) self._rank = int(rank) self._residue = None self._effective_matches = None self._effective_insertions = None self._effective_deletions = None self.residue = residue @property def _exception(self): return StateNotFoundError @property def rank(self): """ Layer's position @rtype: int """ return self._rank @rank.setter def rank(self, value): self._rank = int(value) @property def residue(self): """ Representative residue @rtype: L{Residue} """ return self._residue @residue.setter def residue(self, residue): if residue and residue.type == sequence.SequenceAlphabets.Protein.GAP: raise HMMArgumentError('HMM match states cannot be gaps') self._residue = residue @property def effective_matches(self): """ Number of effective matches at this layer @rtype: int """ return self._effective_matches @effective_matches.setter def effective_matches(self, value): self._effective_matches = value @property def effective_insertions(self): """ Number of effective insertions at this layer @rtype: int """ return self._effective_insertions @effective_insertions.setter def effective_insertions(self, value): self._effective_insertions = value @property def effective_deletions(self): """ Number of effective deletions at this layer @rtype: int """ return self._effective_deletions @effective_deletions.setter def effective_deletions(self, value): self._effective_deletions = value def append(self, state): """ Append a new C{state} to the catalog. @param state: the new state @type state: L{State} @raise StateExistsError: when a state of the same type is already defined """ if state.type in self: raise StateExistsError( 'State {0} is already defined at this position.'.format(state.type)) super(HMMLayer, self).append(state.type, state) def update(self, state_kind, state): """ Update the sate of the specified kind under the current layer. @param state_kind: state type (key) - a member of L{States} @type state_kind: L{csb.core.EnumItem} @param state: the new state info @type state: L{State} @raise ValueError: if state.type differs from state_kind """ if state.type != state_kind: raise ValueError("State's type differs from the specified state_kind") super(HMMLayer, self)._update({state_kind: state}) class State(object): """ Describes a Hidden Markov Model state. @param type: one of the L{States} enumeration values, e.g. States.Match @type type: L{csb.core.EnumItem} @param emit: a collection of emittable state names allowed for the state, e.g. the members of I{SequenceAlphabets.Protein}. If not defined, the state will be created as a silent (unobservable). @type emit: list @raise ValueError: if type is not a member of the States enum """ def __init__(self, type, emit=None): self._type = None self._rank = None self._transitions = TransitionTable() self._emission = None self._background = None self.type = type if emit is not None: self._emission = EmissionTable(restrict=emit) self._background = EmissionTable(restrict=emit) def __repr__(self): return "".format(self) @property def type(self): """ State type: one of the L{States} @rtype: enum item """ return self._type @type.setter def type(self, value): if value.enum is not States: raise TypeError(value) self._type = value @property def rank(self): return self._rank @rank.setter def rank(self, value): self._rank = int(value) @property def transitions(self): """ Lookup table with available transitions to other states @rtype: L{TransitionTable} """ return self._transitions @property def emission(self): """ Lookup table with available emission probabilities @rtype: L{EmissionTable} """ if self._emission is None: raise UnobservableStateError('Silent {0!r} state'.format(self.type)) return self._emission @property def background(self): """ Lookup table with background probabilities @rtype: L{EmissionTable} """ return self._background @property def silent(self): """ Whether this state can emit something @rtype: bool """ try: return self.emission is None except UnobservableStateError: return True class StateFactory(object): """ Simplifies the construction of protein profile HMM states. """ def __init__(self): self._aa = Enum.members(sequence.ProteinAlphabet) def create_match(self, emission, background): state = State(States.Match, emit=self._aa) state.emission.set(emission) state.background.set(background) return state def create_insertion(self, background): state = State(States.Insertion, emit=self._aa) state.emission.set(background) state.background.set(background) return state def create_deletion(self): return State(States.Deletion) class TransitionType(object): def __init__(self, source, target): self.source_state = source.type self.target_state = target.type def __repr__(self): return '{0}->{1}'.format(self.source_state, self.target_state) class Transition(object): """ Describes a Hidden Markov Model transition between two states. @param predecessor: source state @type predecessor: L{State} @param successor: target state @type successor: L{State} @param probability: transition score @type probability: float """ def __init__(self, predecessor, successor, probability): if not (isinstance(predecessor, State) or isinstance(successor, State)): raise TypeError('Predecessor and successor must be State instances.') self._predecessor = predecessor self._successor = successor self._probability = None self._type = TransitionType(predecessor, successor) self.probability = probability def __str__(self): return ''.format(self) @property def predecessor(self): """ Transition source state @rtype: L{State} """ return self._predecessor @property def successor(self): """ Transition target state @rtype: L{State} """ return self._successor @property def probability(self): """ Transition score @rtype: float """ return self._probability @probability.setter def probability(self, value): if not (value >=0): raise ValueError('Transition probability must be a positive number.') self._probability = float(value) @property def type(self): """ Struct, containing information about the source and target state types @rtype: L{TransitionType} """ return self._type class HHpredHitAlignment(sequence.SequenceAlignment): """ Represents a query-template alignment in an HHpred result. @param hit: relevant hit object @type param: L{HHpredHit} @param query: the query sequence in the alignment region, with gaps @type query: str @param subject: the subject sequence in the alignment region, with gaps @type subject: str """ GAP = sequence.ProteinAlphabet.GAP def __init__(self, hit, query, subject): if not isinstance(hit, HHpredHit): raise TypeError(hit) self._hit = hit q = sequence.Sequence('query', '', ''.join(query), type=sequence.SequenceTypes.Protein) s = sequence.Sequence(hit.id, '', ''.join(subject), type=sequence.SequenceTypes.Protein) super(HHpredHitAlignment, self).__init__((q, s)) @property def query(self): """ Query sequence (with gaps) @rtype: str """ return self.rows[1].sequence @property def subject(self): """ Subject sequence (with gaps) @rtype: str """ return self.rows[2].sequence @property def segments(self): """ Find all ungapped query-subject segments in the alignment. Return a generator over all ungapped alignment segments, represented by L{HHpredHit} objects @rtype: generator """ def make_segment(sstart, send, qstart, qend): seg = HHpredHit(self._hit.rank, self._hit.id, sstart, send, qstart, qend, self._hit.probability, self._hit.qlength) seg.slength = self._hit.slength seg.evalue = self._hit.evalue seg.pvalue = self._hit.pvalue seg.score = self._hit.score seg.ss_score = self._hit.ss_score seg.identity = self._hit.identity seg.similarity = self._hit.similarity seg.prob_sum = self._hit.prob_sum return seg in_segment = False qs = self._hit.qstart - 1 ss = self._hit.start - 1 qi, si = qs, ss qe, se = qs, ss for q, s in zip(self.query, self.subject): if q != HHpredHitAlignment.GAP: qi += 1 if s != HHpredHitAlignment.GAP: si += 1 if HHpredHitAlignment.GAP in (q, s): if in_segment: yield make_segment(ss, se, qs, qe) in_segment = False qs, ss = 0, 0 qe, se = 0, 0 else: if not in_segment: in_segment = True qs, ss = qi, si qe, se = qi, si if in_segment: yield make_segment(ss, se, qs, qe) def to_a3m(self): """ @return: a query-centric A3M alignment. @rtype: L{csb.bio.sequence.A3MAlignment} """ a3m = self.format(sequence.AlignmentFormats.A3M) return sequence.A3MAlignment.parse(a3m, strict=False) class HHpredHit(object): """ Represents a single HHsearch hit. @param rank: rank of the hit @type rank: int @param id: id of the hit @type id: str @param start: subject start @type start: int @param end: subject end @type end: int @param qstart: query start @type qstart: int @param qend: query end @type qend: int @param probability: probability of the hit @type probability: float @param qlength: length of the query @type qlength: int """ def __init__(self, rank, id, start, end, qstart, qend, probability, qlength): self._rank = None self._id = None self._start = None self._end = None self._qstart = None self._qend = None self._probability = None self._qlength = None self._alignment = None self._slength = None self._evalue = None self._pvalue = None self._score = None self._ss_score = None self._identity = None self._similarity = None self._prob_sum = None # managed properties self.rank = rank self.id = id self.start = start self.end = end self.qstart = qstart self.qend = qend self.probability = probability self.qlength = qlength def __str__(self): return "{0.id} {0.probability} {0.start}-{0.end}".format(self) def __repr__(self): return "".format(self) def __lt__(self, other): return self.rank < other.rank def equals(self, other): """ Return True if C{self} is completely identical to C{other} (same id, same start and end positions). @param other: right-hand-term @type other: HHpredHit @rtype: bool """ return (self.id == other.id and self.start == other.start and self.end == other.end) def surpasses(self, other): """ Return True if C{self} is a superior to C{other} in terms of length and probability. These criteria are applied in the following order: 1. Length (the longer hit is better) 2. Probability (if they have the same length, the one with the higher probability is better) 3. Address (if they have the same length and probability, the one with higher memory ID wins; for purely practical reasons) @param other: right-hand-term @type other: HHpredHit @rtype: bool """ if self.length > other.length: return True elif self.length == other.length: if self.probability > other.probability: return True elif self.probability == other.probability: if id(self) > id(other): return True return False def includes(self, other, tolerance=1): """ Return True if C{other} overlaps with C{self}, that means C{other} is fully or partially included in C{self} when aligned over the query. @param other: right-hand-term @type other: HHpredHit @param tolerance: allow partial overlaps for that number of residues at either end @type tolerance: int @rtype: bool """ if self.id == other.id: if other.start >= self.start: if (other.end - self.end) <= tolerance: return True elif other.end <= self.end: if (self.start - other.start) <= tolerance: return True return False def add_alignment(self, query, subject): """ Add query/subject alignment to the hit. @param query: the query sequence within the alignment region, with gaps @type query: str @param subject: the subject sequence within the alignment region, with gaps @type subject: str """ self._alignment = HHpredHitAlignment(self, query, subject) @property def rank(self): return self._rank @rank.setter def rank(self, value): try: value = int(value) except: raise TypeError('rank must be int, not {1}'.format(type(value))) self._rank = value @property def id(self): return self._id @id.setter def id(self, value): try: value = str(value) except: raise TypeError('id must be string, not {0}'.format(type(value))) self._id = value @property def start(self): return self._start @start.setter def start(self, value): try: value = int(value) except: raise TypeError('start must be int, not {0}'.format(type(value))) self._start = value @property def end(self): return self._end @end.setter def end(self, value): try: value = int(value) except: raise TypeError('end must be int, not {0}'.format(type(value))) self._end = value @property def qstart(self): return self._qstart @qstart.setter def qstart(self, value): try: value = int(value) except: raise TypeError('qstart must be int, not {0}'.format(type(value))) self._qstart = value @property def qend(self): return self._qend @qend.setter def qend(self, value): try: value = int(value) except: raise TypeError('qend must be int, not {0}'.format(type(value))) self._qend = value @property def qlength(self): return self._qlength @qlength.setter def qlength(self, value): try: value = int(value) except: raise TypeError('qlength must be int, not {0}'.format(type(value))) self._qlength = value @property def probability(self): return self._probability @probability.setter def probability(self, value): try: value = float(value) except: raise TypeError('probability must be float, not {0}'.format(type(value))) self._probability = value @property def alignment(self): return self._alignment @property def length(self): try: return self.end - self.start + 1 except: return 0 @property def slength(self): return self._slength @slength.setter def slength(self, value): self._slength = value @property def evalue(self): return self._evalue @evalue.setter def evalue(self, value): self._evalue = value @property def pvalue(self): return self._pvalue @pvalue.setter def pvalue(self, value): self._pvalue = value @property def score(self): return self._score @score.setter def score(self, value): self._score = value @property def ss_score(self): return self._ss_score @ss_score.setter def ss_score(self, value): self._ss_score = value @property def identity(self): return self._identity @identity.setter def identity(self, value): self._identity = value @property def similarity(self): return self._similarity @similarity.setter def similarity(self, value): self._similarity = value @property def prob_sum(self): return self._prob_sum @prob_sum.setter def prob_sum(self, value): self._prob_sum = value class HHpredHitList(object): """ Represents a collection of L{HHpredHit}s. """ def __init__(self, hits, query_name='', match_columns=-1, no_of_seqs='', neff=-1., searched_hmms=-1, date='', command=''): self._hits = list(hits) self._query_name = None self._match_columns = None self._no_of_seqs = None self._neff = None self._searched_hmms = None self._date = None self._command = None self.query_name = query_name self.match_columns = match_columns self.no_of_seqs = no_of_seqs self.neff = neff self.searched_hmms = searched_hmms self.date = date self.command = command @property def query_name(self): return self._query_name @query_name.setter def query_name(self, value): self._query_name = value @property def match_columns(self): return self._match_columns @match_columns.setter def match_columns(self, value): self._match_columns = value @property def no_of_seqs(self): return self._no_of_seqs @no_of_seqs.setter def no_of_seqs(self, value): self._no_of_seqs = value @property def neff(self): return self._neff @neff.setter def neff(self, value): self._neff = value @property def searched_hmms(self): return self._searched_hmms @searched_hmms.setter def searched_hmms(self, value): self._searched_hmms = value @property def date(self): return self._date @date.setter def date(self, value): self._date = value @property def command(self): return self._command @command.setter def command(self, value): self._command = value def __str__(self): return "HHpredHitList\n\tquery={0.query_name}\n\tmatch_columns={0.match_columns}\n\tno_of_seqs={0.no_of_seqs}\n\tneff={0.neff}\n\tsearched_hmms={0.searched_hmms}\n\tdate={0.date}\n\tcommand={0.command}".format(self) def __repr__(self): return "".format(len(self)) def __getitem__(self, index): return self._hits[index] def __iter__(self): return iter(self._hits) def __len__(self): return len(self._hits) def sort(self): self._hits.sort(key=lambda i: i.rank) python-csb-1.2.3+dfsg.orig/csb/bio/nmr/0000755000000000000000000000000012300362004016261 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/bio/nmr/resources/0000755000000000000000000000000012300362004020273 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/bio/nmr/resources/AtomConnectivity.xml0000666000000000000000000006541612266476572024367 0ustar rootroot python-csb-1.2.3+dfsg.orig/csb/bio/nmr/resources/RandomCoil.Corrections.tsv0000666000000000000000000000555112266476572025416 0ustar rootrootALA H -0.01 -0.05 0.07 -0.10 ALA HA -0.02 -0.03 -0.03 0.00 ALA C -0.11 -0.77 -0.07 -0.02 ALA CA -0.02 -0.17 0.06 0.01 ALA N -0.12 -0.33 -0.57 -0.15 ASN H -0.01 -0.03 0.13 -0.07 ASN HA -0.01 -0.01 -0.02 -0.01 ASN C -0.09 -0.66 -0.10 -0.03 ASN CA -0.06 -0.03 0.23 0.01 ASN N -0.18 -0.26 0.87 -0.17 ASP H -0.02 -0.03 0.14 -0.11 ASP HA -0.02 -0.01 -0.02 -0.01 ASP C -0.08 -0.58 -0.13 -0.04 ASP CA -0.03 0.00 0.25 -0.01 ASP N -0.12 -0.20 0.86 -0.29 ARG H 0.00 -0.02 0.15 -0.06 ARG HA -0.02 -0.02 -0.02 0.00 ARG C -0.06 -0.49 -0.19 -0.03 ARG CA 0.00 -0.07 -0.01 0.02 ARG N -0.06 -0.14 1.62 -0.06 CYS H 0.00 -0.02 0.20 -0.07 CYS HA -0.01 0.02 0.00 0.00 CYS C -0.08 -0.51 -0.28 -0.07 CYS CA -0.03 -0.07 0.10 -0.01 CYS N -0.06 -0.26 3.07 0.00 GLN H -0.01 -0.02 0.15 -0.06 GLN HA -0.01 -0.02 -0.01 0.00 GLN C -0.05 -0.48 -0.18 -0.03 GLN CA -0.02 -0.06 0.04 0.01 GLN N -0.06 -0.14 1.62 -0.06 GLU H -0.01 -0.03 0.15 -0.07 GLU HA -0.02 -0.02 -0.02 0.00 GLU C -0.09 -0.48 -0.20 -0.03 GLU CA -0.01 -0.08 0.05 0.01 GLU N -0.06 -0.20 1.51 -0.12 GLY H 0.00 0.00 0.00 0.00 GLY HA2 0.00 0.00 0.00 0.00 GLY C 0.00 0.00 0.00 0.00 GLY CA 0.00 0.00 0.00 0.00 GLY N 0.00 0.00 0.00 0.00 HIS H -0.01 -0.04 0.20 0.00 HIS HA -0.03 -0.06 0.01 0.01 HIS C -0.10 -0.65 -0.22 -0.07 HIS CA -0.05 -0.09 0.02 0.01 HIS N -0.12 -0.55 1.68 0.17 ILE H -0.01 -0.06 0.17 -0.09 ILE HA -0.03 -0.02 -0.02 -0.01 ILE C -0.20 -0.58 -0.18 -0.02 ILE CA -0.07 -0.20 -0.01 0.02 ILE N -0.18 -0.14 4.87 0.00 LEU H 0.00 -0.03 0.14 -0.08 LEU HA -0.04 -0.03 -0.05 -0.01 LEU C -0.13 -0.50 -0.13 -0.01 LEU CA -0.01 -0.10 0.03 0.02 LEU N -0.06 -0.14 1.05 -0.06 LYS H 0.00 -0.03 0.14 -0.06 LYS HA -0.02 -0.02 -0.01 0.00 LYS C -0.08 -0.50 -0.18 -0.03 LYS CA -0.01 -0.11 -0.02 0.02 LYS N -0.06 -0.20 1.57 -0.06 MET H 0.00 -0.02 0.15 -0.06 MET HA -0.02 -0.01 -0.01 0.00 MET C -0.08 -0.41 -0.18 -0.02 MET CA 0.00 0.10 -0.06 0.01 MET N -0.06 -0.20 1.57 -0.06 PHE H -0.03 -0.12 0.10 -0.37 PHE HA -0.06 -0.09 -0.08 -0.04 PHE C -0.27 -0.83 -0.25 -0.10 PHE CA -0.07 -0.23 0.06 0.01 PHE N -0.18 -0.49 2.78 -0.46 PRO H -0.04 -0.18 0.19 -0.12 PRO HA -0.01 0.11 -0.03 -0.01 PRO C -0.47 -2.84 -0.09 -0.02 PRO CA -0.22 -2.00 0.02 0.04 PRO N -0.18 -0.32 0.87 -0.17 SER H 0.00 -0.03 0.16 -0.08 SER HA -0.01 0.02 0.00 -0.01 SER C -0.08 -0.40 -0.15 -0.06 SER CA 0.00 -0.08 0.13 0.00 SER N -0.06 -0.03 2.55 -0.17 THR H 0.01 0.00 0.14 -0.06 THR HA -0.01 0.05 0.00 -0.01 THR C -0.08 -0.19 -0.13 -0.05 THR CA -0.01 -0.04 0.12 0.00 THR N -0.06 -0.03 2.78 -0.12 TRP H -0.08 -0.13 0.04 -0.62 TRP HA -0.08 -0.10 -0.15 -0.16 TRP C -0.26 -0.85 -0.30 -0.17 TRP CA -0.02 -0.17 0.03 -0.08 TRP N 0.00 -0.26 3.19 -0.64 TYR H -0.04 -0.11 0.09 -0.42 TYR HA -0.05 -0.10 -0.08 -0.04 TYR C -0.28 -0.85 -0.24 -0.13 TYR CA -0.07 -0.22 0.06 -0.01 TYR N -0.24 -0.43 3.01 -0.52 VAL H -0.01 -0.05 0.17 -0.08 VAL HA -0.02 -0.01 -0.02 -0.01 VAL C -0.20 -0.57 -0.18 -0.03 VAL CA -0.07 -0.21 -0.02 0.01 VAL N -0.24 -0.14 4.34 -0.06 python-csb-1.2.3+dfsg.orig/csb/bio/nmr/resources/RandomCoil.Reference.tsv0000666000000000000000000000614412266476572025021 0ustar rootrootALA H 8.35 ALA HA 4.35 ALA HB 1.42 ALA C 178.5 ALA CA 52.82 ALA CB 19.26 ALA N 125 ASN H 8.51 ASN HA 4.79 ASN HB2 2.88 ASN HB3 2.81 ASN HD21 7.59 ASN HD22 7.01 ASN C 176.1 ASN CA 53.33 ASN CB 39.09 ASN CG 177.3 ASN N 119 ASP H 8.56 ASP HA 4.82 ASP HB2 2.98 ASP HB3 2.91 ASP C 175.9 ASP CA 52.99 ASP CB 38.33 ASP CG 177.4 ASP N 119.1 ARG H 8.39 ARG HA 4.38 ARG HB2 1.91 ARG HB3 1.79 ARG HG2 1.68 ARG HG3 1.64 ARG HD2 3.2 ARG HD3 3.2 ARG HE 7.2 ARG C 177.1 ARG CA 56.48 ARG CB 30.93 ARG CG 27.33 ARG CD 43.55 ARG CZ 159.7 ARG N 121.2 CYS H 8.44 CYS HA 4.59 CYS HB2 2.98 CYS HB3 2.98 CYS C 175.3 CYS CA 58.63 CYS CB 28.34 CYS N 118.8 GLN H 8.44 GLN HA 4.38 GLN HB2 2.17 GLN HB3 2.01 GLN HG2 2.39 GLN HG3 2.39 GLN HE21 7.5 GLN HE22 6.91 GLN C 176.8 GLN CA 56.22 GLN CB 29.53 GLN CG 33.96 GLN CD 180.5 GLN N 120.5 GLU H 8.4 GLU HA 4.42 GLU HB2 2.18 GLU HB3 2.01 GLU HG2 2.5 GLU HG3 2.5 GLU C 176.8 GLU CA 56.09 GLU CB 28.88 GLU CG 32.88 GLU CD 180 GLU N 120.2 GLY H 8.41 GLY HA2 4.02 GLY HA 4.02 GLY C 174.9 GLY CA 45.39 GLY N 107.5 HIS H 8.56 HIS HA 4.79 HIS HB2 3.35 HIS HB3 3.19 HIS HE1 8.61 HIS HD2 7.31 HIS C 175.1 HIS CA 55.39 HIS CB 29.12 HIS CE1 136.4 HIS CD2 120.2 HIS CG 131.4 HIS N 118.1 ILE H 8.17 ILE HA 4.21 ILE HB 1.89 ILE HG12 1.48 ILE HG13 1.19 ILE HG2 0.93 ILE HD1 0.88 ILE C 177.1 ILE CA 61.62 ILE CB 38.91 ILE CG1 27.46 ILE CG2 17.47 ILE CD1 13.16 ILE N 120.4 LEU H 8.28 LEU HA 4.38 LEU HB2 1.67 LEU HB3 1.62 LEU HG 1.62 LEU HD1 0.93 LEU HD2 0.88 LEU C 178.2 LEU CA 55.47 LEU CB 42.46 LEU CG 27.11 LEU CD1 24.99 LEU CD2 23.32 LEU N 122.4 LYS H 8.36 LYS HA 4.36 LYS HB2 1.89 LYS HB3 1.77 LYS HG2 1.47 LYS HG3 1.42 LYS HD2 1.68 LYS HD3 1.68 LYS C 177.4 LYS CA 56.71 LYS CB 33.21 LYS CG 25.01 LYS CD 29.33 LYS CE 42.35 LYS N 121.6 MET H 8.42 MET HA 4.52 MET HB2 2.15 MET HB3 2.03 MET HG2 2.63 MET HG3 2.64 MET HE 2.11 MET C 177.1 MET CA 55.77 MET CB 32.94 MET CG 32.25 MET CE 16.96 MET N 120.3 PHE H 8.31 PHE HA 4.65 PHE HB2 3.19 PHE HB3 3.04 PHE HD1 7.28 PHE HE1 7.38 PHE HZ 7.33 PHE HE2 7.38 PHE HD2 7.28 PHE C 176.6 PHE CA 58.09 PHE CB 39.75 PHE CG 139.2 PHE CD1 132 PHE CE1 131.5 PHE CZ 130 PHE CE2 131.5 PHE CD2 132 PHE N 120.7 PRO HA 4.45 PRO HB2 2.29 PRO HB3 1.99 PRO HG2 2.04 PRO HG3 2.04 PRO HD2 3.67 PRO HD3 3.61 PRO C 177.8 PRO CA 63.7 PRO CB 32.22 PRO CG 27.32 PRO CD 49.81 PRO N 135.8 SER H 8.43 SER HA 4.51 SER HB2 3.95 SER HB3 3.9 SER C 175.4 SER CA 58.67 SER CB 64.06 SER N 115.5 THR H 8.25 THR HA 4.43 THR HB 4.33 THR HG2 1.22 THR C 175.6 THR CA 62.01 THR CB 70.01 THR CG2 21.6 THR N 112 TRP H 8.22 TRP HA 4.7 TRP HB2 3.34 TRP HB3 3.25 TRP HE1 10.63 TRP HD1 7.28 TRP HE3 7.65 TRP HZ3 7.18 TRP HH2 7.26 TRP HZ2 7.51 TRP C 177.1 TRP CA 57.6 TRP CB 29.75 TRP CD1 127.4 TRP CG 111.7 TRP CE3 122.2 TRP CZ3 124.8 TRP CH2 121.1 TRP CZ2 114.8 TRP CE2 139 TRP CD2 129.6 TRP N 122.1 TYR H 8.26 TYR HA 4.58 TYR HB2 3.09 TYR HB3 2.97 TYR HD1 7.15 TYR HE1 6.86 TYR HE2 6.86 TYR HD2 7.15 TYR C 176.7 TYR CA 58.28 TYR CB 38.94 TYR CG 130.8 TYR CD1 133.3 TYR CE1 118.3 TYR CZ 157.5 TYR CE2 118.3 TYR CD2 133.3 TYR N 120.9 VAL H 8.16 VAL HA 4.16 VAL HB 2.11 VAL HG1 0.96 VAL HG2 0.96 VAL C 177 VAL CA 62.61 VAL CB 32.82 VAL CG1 21.11 VAL CG2 20.34 VAL N 119.3 python-csb-1.2.3+dfsg.orig/csb/bio/nmr/__init__.py0000666000000000000000000011236312266476572020437 0ustar rootroot""" NMR related objects. """ import os import numpy.linalg import xml.dom.minidom import csb.io.tsv import csb.core as pu from csb.statistics.pdf import GeneralizedNormal from csb.bio.sequence import ProteinAlphabet from csb.bio.structure import ChemElements class InvalidResidueError(ValueError): pass class EntityNotSupportedError(KeyError): pass class RandomCoil(object): """ Utility class containing all necessary data and methods for computing secondary chemical shifts. @note: You are supposed to obtain an instance of this object only via the dedicated factory (see L{RandomCoil.get}). The factory ensures a "singleton with lazy instantiation" behavior. This is needed since this object loads static data from the file system. """ RESOURCES = os.path.join(os.path.abspath(os.path.dirname(__file__)), 'resources') _instance = None @staticmethod def get(): """ Get the current L{RandomCoil} instance (and create it, if this method is called for the first time). """ if RandomCoil._instance is None: RandomCoil._instance = RandomCoil() return RandomCoil._instance def __init__(self): if RandomCoil._instance is not None: raise NotImplementedError("Can't instantiate a singleton") RandomCoil._instance = self self._offsets = (-2, -1, 1, 2) self._reference = {} self._corrections = {} self._initialize() def _initialize(self): ref = os.path.join(RandomCoil.RESOURCES, 'RandomCoil.Reference.tsv') cor = os.path.join(RandomCoil.RESOURCES, 'RandomCoil.Corrections.tsv') self._load(ref, cor) def _load(self, ref, cor): self._reference = {} self._corrections = {} header = 'Residue:str Nucleus:str Value:float' for row in csb.io.tsv.Table.from_tsv(ref, header): residue = pu.Enum.parsename(ProteinAlphabet, row[0]) nucleus, value = row[1:] if residue not in self._reference: self._reference[residue] = {} self._reference[residue][nucleus] = value header = 'Residue:str Nucleus:str CS1:float CS2:float CS3:float CS4:float' for row in csb.io.tsv.Table.from_tsv(cor, header): residue = pu.Enum.parsename(ProteinAlphabet, row[0]) nucleus = row[1] values = row[2:] if residue not in self._corrections: self._corrections[residue] = {} self._corrections[residue][nucleus] = dict(zip(self._offsets, values)) def simple_secondary_shift(self, residue, nucleus, value): """ Compute a secondary shift given a raw shift C{value}. Residue neighborhood is not taken into account. @param residue: residue type (amino acid code) @type residue: str or L{EnumItem} @param nucleus: atom name (PDB format) @type nucleus: str @param value: raw chemical shift value @type value: float @return: float @raise EntityNotSupportedError: on unsupported residue or nucleus """ try: if isinstance(residue, pu.string): if len(residue) == 1: residue = pu.Enum.parse(ProteinAlphabet, residue) else: residue = pu.Enum.parsename(ProteinAlphabet, residue) else: if residue.enum is not ProteinAlphabet: raise TypeError(residue) return value - self._reference[residue][nucleus] except (pu.EnumValueError, pu.EnumMemberError): raise InvalidResidueError('{0} is not a protein residue'.format(residue)) except KeyError as ke: raise EntityNotSupportedError('{0!s}, context: {1!r} {2}'.format(ke, residue, nucleus)) def secondary_shift(self, chain, residue, nucleus, value): """ Compute a secondary shift given a raw shift C{value} for a specific residue and its neighboring residues. @param chain: the protein chain containing the C{nucleus} @type chain: L{Chain} @param residue: the residue containing the C{nucleus}. This can be a residue object, id (sequence number + insertion code, string) or rank (integer, 1-based) @type residue: L{Residue}, str or int @param nucleus: atom name (PDB format) @type nucleus: str @param value: raw chemical shift value @type value: float """ try: if isinstance(residue, int): residue = chain.residues[residue] elif isinstance(residue, pu.string): residue = chain.find(residue) else: residue = chain.residues[residue.rank] except (pu.ItemNotFoundError, pu.CollectionIndexError): raise InvalidResidueError("Can't find residue {0} in {1}".format(residue, chain)) shift = self.simple_secondary_shift(residue.type, nucleus, value) for offset in self._offsets: if 1 <= (residue.rank + offset) <= chain.length: try: neighbor = chain.residues[residue.rank + offset] shift -= self._corrections[neighbor.type][nucleus][offset * -1] except KeyError: continue return shift class AtomConnectivity(object): RESOURCES = os.path.join(os.path.abspath(os.path.dirname(__file__)), 'resources') _instance = None @staticmethod def get(): """ Get the current L{AtomConnectivity} instance (and create it if this method is invoked for the first time). @rtype: L{AtomConnectivity} """ if AtomConnectivity._instance is None: AtomConnectivity._instance = AtomConnectivity() return AtomConnectivity._instance def __init__(self): self._table = {} self._initialize() def _initialize(self): resource = os.path.join(AtomConnectivity.RESOURCES, 'AtomConnectivity.xml') root = xml.dom.minidom.parse(resource) for r in root.documentElement.getElementsByTagName('residue'): residue = pu.Enum.parsename(ProteinAlphabet, r.getAttribute('type')) self._table[residue] = {} for a in r.getElementsByTagName('atom'): atom = a.getAttribute('name') self._table[residue][atom] = set() for b in r.getElementsByTagName('bond'): atom1 = b.getAttribute('atom1') atom2 = b.getAttribute('atom2') self._table[residue][atom1].add(atom2) self._table[residue][atom2].add(atom1) def connected(self, residue, atom1, atom2): """ Return True if C{atom1} is covalently connected to C{atom2} in C{residue} @param residue: residue type (a member of L{ProteinAlphabet}) @type residue: L{EnumItem} @param atom1: first atom name (IUPAC) @type atom1: str @param atom2: second atom name (IUPAC) @type atom2: str @rtype: boolean """ if residue in self._table: r = self._table[residue] if atom1 in r: return atom2 in r[atom1] return False def connected_atoms(self, residue, atom): """ Return all atoms covalently connected to C{atom} in C{residue}. @param residue: residue type (a member of L{ProteinAlphabet}) @type residue: L{EnumItem} @param atom: source atom name (IUPAC) @type atom: str @rtype: tuple of str """ if residue in self._table: r = self._table[residue] if atom in r: return tuple(r[atom]) return tuple() def contains(self, residue, atom): """ Return True if C{atom} name is contained in C{residue}. @param residue: residue type (a member of L{ProteinAlphabet}) @type residue: L{EnumItem} @param atom: atom name (IUPAC) @type atom: str @rtype: bool """ if residue in self._table: return atom in self._table[residue] return False def get_atoms(self, residue, prefix=''): """ Get all atoms contained in C{residue}. @param residue: residue type (a member of L{ProteinAlphabet}) @type residue: L{EnumItem} @param prefix: atom name prefix wildcard (IUPAC) @type prefix: str @return: set of atom names @rtype: frozenset of str """ t = self._table[residue] if residue in self._table: return frozenset(a for a in t if a.startswith(prefix)) return frozenset() class Filters(object): """ Pre-built atom filters for L{ContactMap}s. """ @staticmethod def ALL(a): return True @staticmethod def HYDROGENS(a): return a.element == ChemElements.H @staticmethod def CARBONS(a): return a.element == ChemElements.C @staticmethod def CALPHAS(a): return a.name == 'CA' class ContactMap(object): """ Describes a protein contact map. Atoms positioned at distance below a given cutoff are considered to be in contact. @param chain: source protein chain @type chain: L{csb.bio.structure.Chain} @param cutoff: distance cutoff in angstroms @type cutoff: float @param filter: a callable with signature 'bool def(csb.bio.structure.Atom)', invoked for every atom, which determines whether a given atom should be skipped (False) or considered (True). See L{Filters} @type filter: lambda """ DISTANCE_CUTOFF = 6.0 @staticmethod def load(filename): """ Deserialize from a pickle. """ with open(filename, 'rb') as stream: return csb.io.Pickle.load(stream) def __init__(self, chain, cutoff=DISTANCE_CUTOFF, filter=None): self._cutoff = float(cutoff) self._chain = chain self._atoms = [] self._atomset = set() self._map = {} self._coords = {} if filter is None: filter = lambda i: True for residue in chain.residues: self._coords[residue.rank] = {} atoms = [a for a in residue.items if filter(a)] if len(atoms) == 0: continue step = 1.0 / len(atoms) n = 0 for atom in atoms: self._atoms.append(atom) self._atomset.add(atom) self._coords[residue.rank][atom.name] = residue.rank + n * step n += 1 def __iter__(self): return self.contacts def __contains__(self, atom): return atom in self._atomset @property def cutoff(self): """ Distance cutoff in Angstroms @rtype: float """ return self._cutoff @property def chain(self): """ Source protein chain @rtype: L{Chain} """ return self._chain @property def atoms(self): """ All atoms involved in this map, sorted by residue number @rtype: tuple of L{Atom} """ return tuple(self._atoms) @property def contacts(self): """ All atom contacts: an iterator over all contacting (L{Atom}, L{Atom}) pairs. @rtype: iterator of 2-tuples """ visited = set() for a1 in self._map: for a2 in self._map[a1]: if (a1, a2) not in visited: visited.add((a1, a2)) visited.add((a2, a1)) yield (a1, a2) def build(self): """ Extract all contacts from the chain using the current distance cutoff. """ self._map = {} for atom1 in self._atoms: for atom2 in self._atoms: if atom1 is not atom2: distance = numpy.linalg.norm(atom1.vector - atom2.vector) if distance <= self._cutoff: self._connect(atom1, atom2) def connect(self, atom1, atom2): """ Define a contact between C{atom1} and C{atom2}. @param atom1: first atom @type atom1: L{Atom} @param atom2: second atom @type atom2: L{Atom} """ for atom in [atom1, atom2]: if atom not in self._atomset: raise ValueError("No such atom in contact map: {0}".format(atom)) self._connect(atom1, atom2) def _connect(self, atom1, atom2): if atom1 not in self._map: self._map[atom1] = set() self._map[atom1].add(atom2) if atom2 not in self._map: self._map[atom2] = set() self._map[atom2].add(atom1) def connected(self, atom1, atom2): """ Return True if the specified atoms are in contact. @param atom1: first atom @type atom1: L{Atom} @param atom2: second atom @type atom2: L{Atom} """ if atom1 in self._map: return atom2 in self._map[atom1] return False def atom_contacts(self, atom): """ Return all atoms within C{self.cutoff} angstroms of C{atom}. @param atom: anchor atom @type atom: L{Atom} @rtype: frozenset of L{Atom} """ if atom in self._map: return frozenset(self._map[atom]) else: return frozenset() def residue_contacts(self, residue): """ Return all residues, having neighboring atoms within C{self.cutoff} angstroms from any of the C{residue}'s atoms. @param residue: anchor residue @type residue: L{Residue} @rtype: frozenset of L{Residue} """ partners = set() for atom in residue.items: if atom in self._map: for partner in self._map[atom]: partners.add(partner.residue) return frozenset(partners) def position(self, rank, atom_name): """ Compute the location of C{atom} on the contact map. @param rank: residue rank (1-based) @type rank: int @param atom_name: atom name @type atom_name: str @rtype: float """ residue = self._chain.residues[rank] atom = residue.atoms[atom_name] try: return self._coords[residue.rank][atom.name] except KeyError: msg = "No atom {0} at #{1} in contact map: {2}" raise ValueError(msg.format(atom_name, rank, self._coords[residue.rank].values())) def atom_matrix(self): """ Build a 2D binary contact matrix (0=no contact, 1=contact). The order of elements in each dimension will match the order of atoms in the contact map (see L{ContactMap.atoms} and iter(L{ContactMap}). That means, the atoms in each dimension are sorted by residue number first. @deprecated: This method can be removed in future versions @rtype: numpy.array (2D) """ matrix = [] for i, atom1 in enumerate(self.atoms): matrix.append([]) for atom2 in self.atoms: if atom1 in self._map and atom2 in self._map[atom1]: matrix[i].append(1) else: matrix[i].append(0) return numpy.array(matrix) def draw(self, plot, color="black"): """ Visualize this contact map. @param plot: L{csb.io.plots.Chart}'s plot to draw on @type plot: matplotlib.AxesSubplot @param color: pixel color (must be a matplotlib color constant) @type color: str """ x, y = [], [] for atom1 in self.atoms: for atom2 in self.atom_contacts(atom1): pos1 = self.position(atom1.residue.rank, atom1.name) pos2 = self.position(atom2.residue.rank, atom2.name) assert None not in (pos1, pos2), (atom1, atom2) x.append(pos1) y.append(pos2) plot.plot(x, y, color=color, marker=",", linestyle='none') plot.set_xlim(0, self.chain.length) plot.set_ylim(0, self.chain.length) return plot @staticmethod def compare(query, reference, min_distance=0): """ Compare a query contact map against a reference. @type query: L{ContactMap} @type reference: L{ContactMap} @param min_distance: consider only contacts between atoms, separated by the given minimum number of residues @type min_distance: int @return: precision and coverage @rtype: L{ContactMapComparisonInfo} """ if query.chain is not reference.chain: raise ValueError("Contact maps are not comparable") if not query._map and not reference._map: raise ValueError("Can't compare empty contact maps") true_pos = 0.0 false_pos = 0.0 false_neg = 0.0 for a1, a2 in query.contacts: if abs(a1.residue.rank - a2.residue.rank) >= min_distance: if reference.connected(a1, a2): true_pos += 1.0 else: false_pos += 1.0 for a1, a2 in reference.contacts: if abs(a1.residue.rank - a2.residue.rank) >= min_distance: if not query.connected(a1, a2): false_neg += 1.0 try: precision = true_pos / (true_pos + false_pos) coverage = true_pos / (true_pos + false_neg) return ContactMapComparisonInfo(precision, coverage) except ZeroDivisionError: return ContactMapComparisonInfo(0, 0) class ContactMapComparisonInfo(object): def __init__(self, precision, coverage): self.precision = precision self.coverage = coverage class Label(object): """ Utility class for working with chemical shift labels. @param residue: residue type @type residue: L{EnumItem} @param rank: residue position (1-based) @type rank: int @param atom_name: nucleus name @type atom_name: str """ @staticmethod def build(residue_type, position, atom_name): """ Build a new string label by specifying its components. @rtype: str """ return '{0!s}#{1}:{2}'.format(residue_type, position, atom_name) @staticmethod def from_shift(shift): """ Build a new string label from a L{ChemShiftInfo}. @rtype: str """ return Label.build(shift.residue, shift.position, shift.name) @staticmethod def from_atom(atom): """ Build a new string label from an L{Atom}. @rtype: str """ return Label.build(atom.residue.type, atom.residue.rank, atom.name) @staticmethod def match(shift, atom): """ Return True if the labels of a L{ChemShiftInfo} and an L{Atom} match. @rtype: bool """ l = Label.from_shift(shift) r = Label.from_atom(atom) return r == l @staticmethod def get_atom(chain, label): """ Get the L{Atom} in a L{Chain}, designated by a given string label. @rtype: L{Atom} """ dummy, rank, atom = Label.parse(label) return chain.residues[rank].atoms[atom] @staticmethod def parse(label): """ Parse the components of a string nucleus label. @return: (residue, rank, atom) @rtype: 3-tuple """ parts = label.split("#") residue = parts[0] subparts = parts[1].split(":") rank = int(subparts[0]) atom = subparts[1] return (residue, rank, atom) @staticmethod def from_string(label): """ Parse the a string nucleus label and create a new L{Label}. @rtype: L{Label} """ residue, rank, atom = Label.parse(label) return Label(residue, rank, atom) def __init__(self, residue, rank, atom_name): self._residue = residue self._rank = rank self._atom = atom_name @property def residue(self): """ Residue type (a L{ProteinAlphabet} member) """ return self._residue @property def rank(self): """ Residue rank (1-based) """ return self._rank @property def atom_name(self): """ Nucleus name """ return self._atom def __str__(self): return Label.build(self._residue, self._rank, self._atom) class ChemShiftInfo(object): """ Chemical shift struct. @param position: residue rank (1-based) @type position: int @param residue: amino acid type (a member of L{ProteinAlphabet}) @type residue: str or L{EnumItem} @param name: nucleus label @type name: str @param element: nucleus type (a member of L{ChemElements}) @type element: str or L{EnumItem} @param shift: chemical shift value @type shift: float """ def __init__(self, position, residue, name, element, shift): if not isinstance(residue, pu.EnumItem) or residue.enum is not ProteinAlphabet: residue = pu.Enum.parsename(ProteinAlphabet, str(residue)) if not isinstance(element, pu.EnumItem) or element.enum is not ChemElements: element = pu.Enum.parsename(ChemElements, str(element)) self.position = int(position) self.residue = residue self.name = str(name) self.element = element self.shift = float(shift) def clone(self, name): """ Clone the current shift and create a new one with the specified nucleus label. @rtype: L{ChemShiftInfo} """ ni = self return ChemShiftInfo(ni.position, repr(ni.residue), name, repr(ni.element), ni.shift) def __str__(self): return "{0!s}#{1}:{2}".format(self.residue, self.position, self.name) @property def label(self): """ String label representation @rtype: str """ return str(self) class ChemicalShiftNetwork(object): """ Describes a network of covalently connected, chemical shift visible nuclei. @param shifts: chemical shift instances @type shifts: iterable of L{ChemShiftInfo} """ def __init__(self, shifts): self._neighbors = {} labels = {} for cs in shifts: self._neighbors[cs] = set() id = Label.from_shift(cs) labels[id] = cs conn = AtomConnectivity.get() for cs in shifts: for atom_name in conn.connected_atoms(cs.residue, cs.name): target = Label.build(cs.residue, cs.position, atom_name) if target in labels: self.connect(cs, labels[target]) def connect(self, cs1, cs2): """ Connect two nuclei. @param cs1: first chemical shift instance @type cs1: L{ChemShiftInfo} @param cs2: second chemical shift instance @type cs2: L{ChemShiftInfo} """ try: self._neighbors[cs1].add(cs2) self._neighbors[cs2].add(cs1) except KeyError: raise ValueError("Unknown chemical shift") def connected_shifts(self, source, element=None): """ Return an iterator over all covalently connected neuclei to a given C{source}. @param source: source chemical shift @type source: L{ChemShiftInfo} @rtype: iterator of L{ChemShiftInfo} """ if source not in self._neighbors: raise ValueError("No such chemical shift in this network") for cs in self._neighbors[source]: if element is None or cs.element == element: yield cs def __iter__(self): return iter(self._neighbors) class ChemShiftScoringModel(object): """ Chemical shift similarity scoring model. See C{ScoringModel.NUCLEI} for a list of supported chemical shift types. """ NUCLEI = ('CA', 'CB', 'C', 'N', 'HA') def __init__(self): self._pos = {} self._neg = {} self._pos['CA'] = GeneralizedNormal(0.02, 1.32, 1.1) self._neg['CA'] = GeneralizedNormal(-0.08, 4.23, 2.2) self._pos['CB'] = GeneralizedNormal(0.06, 1.32, 1.0) self._neg['CB'] = GeneralizedNormal(0.08, 2.41, 1.2) self._pos['C'] = GeneralizedNormal(0.12, 1.52, 1.4) self._neg['C'] = GeneralizedNormal(-0.13, 3.42, 2.1) self._pos['N'] = GeneralizedNormal(0.23, 4.39, 1.4) self._neg['N'] = GeneralizedNormal(0.17, 7.08, 1.9) self._pos['HA'] = GeneralizedNormal(0.00, 0.27, 1.0) self._neg['HA'] = GeneralizedNormal(-0.01, 0.66, 1.4) assert set(self._pos) == set(ChemShiftScoringModel.NUCLEI) assert set(self._neg) == set(ChemShiftScoringModel.NUCLEI) def positive(self, nucleus, deltas): """ Return the probability that a given chemical shift difference indicates structural similarity (true positive match). @param nucleus: chemical shift (a member of C{ScoringModel.NUCLEI}) @type nucleus: str @param deltas: chemical shift difference(s): q-s @type deltas: float or list of floats @return: the raw value of the probability density function @rtype: float or array of floats """ results = self._pos[nucleus].evaluate([deltas]) return results[0] def negative(self, nucleus, deltas): """ Return the probability that a given chemical shift difference indicates no structural similarity (true negative match). @param nucleus: chemical shift (a member of C{ScoringModel.NUCLEI}) @type nucleus: str @param deltas: chemical shift difference(s): q-s @type deltas: float or list of floats @return: the raw value of the probability density function @rtype: float or array of floats """ results = self._neg[nucleus].evaluate([deltas]) return results[0] def score(self, nucleus, deltas): """ Return the bit score for a given chemical shift difference. @param nucleus: chemical shift (a member of C{ScoringModel.NUCLEI}) @type nucleus: str @param deltas: chemical shift difference(s): q-s @type deltas: float or list of floats @return: bit score @rtype: float or array of floats """ pos = self.positive(nucleus, deltas) neg = self.negative(nucleus, deltas) return numpy.log2(pos / neg) class NOEPeak(object): """ Describes a single NOE peak. @param intensity: peak intensity @type intensity: float @param dimensions: list of dimension values @type dimensions: iterable of float @param spectrum: owning NOE spectrum @type spectrum: L{NOESpectrum} """ def __init__(self, intensity, dimensions, spectrum): self._dimensions = list(dimensions) self._intensity = float(intensity) self._spectrum = spectrum @property def intensity(self): """ Peak intensity @rtype: float """ return self._intensity @property def num_dimensions(self): """ Number of dimensions @rtype: int """ return len(self._dimensions) def has_element(self, e): """ Return True if the owning spectrum contains a dimension of the specified type @param e: element (dimension) type (see L{ChemElements}) @type e: L{EnumItem} @rtype: bool """ return self._spectrum.has_element(e) def __getitem__(self, column): return self.get(column) def __iter__(self): return iter(self._dimensions) def __str__(self): return ''.format(self._dimensions, self._intensity) def element(self, i): """ Return the dimension (nucleus) type at dimension index i @param i: dimension index (0-based) @type i: int @return: nucleus type @rtype: L{EnumItem} """ return self._spectrum.element(i) def get(self, column): """ Get the value of the specified dimension. @param column: dimension index (0-based) @type column: int @return: dimension value @rtype: float """ if 0 <= column < len(self._dimensions): return self._dimensions[column] else: raise IndexError("Dimension index out of range") def has_connected_dimensions(self, i): """ Return True of dimension index C{i} has covalently connected dimensions. @param i: dimension index (0-based) @type i: int @rtype: bool """ return self._spectrum.has_connected_dimensions(i) def connected_dimensions(self, i): """ Return a list of all dimension indices, covalently connected to dimension C{i}. @param i: dimension index (0-based) @type i: int @rtype: iterable of L{EnumItem} """ return self._spectrum.connected_dimensions(i) class NOESpectrum(object): """ Describes an NOE spectrum. @param elements: list of dimension (nucleus) types for each dimension @type elements: iterable of L{EnumItem} (L{ChemElements}) or str """ def __init__(self, elements): self._elements = [] self._elemset = set() self._connected = {} self._protondim = set() self._peaks = [] self._min = float("inf") self._max = float("-inf") for i, n in enumerate(elements): if not isinstance(n, pu.EnumItem) or n.enum is not ChemElements: element = pu.Enum.parsename(ChemElements, n) else: element = n self._elements.append(element) if element == ChemElements.H: self._protondim.add(i) self._elemset = set(self._elements) @staticmethod def join(spectrum, *spectra): """ Merge multiple L{NOESpectrum} instances. All C{spectra} must have matching dimensions according to the master C{spectrum}. @return: merged spectrum @rtype: L{NOESpectrum} """ elements = tuple(spectrum.dimensions) joint = NOESpectrum(map(repr, elements)) for i, dummy in enumerate(elements): for j in spectrum.connected_dimensions(i): joint.connect(i, j) for s in [spectrum] + list(spectra): if tuple(s.dimensions) != elements: raise ValueError("Incompatible spectrum: {0}".format(s)) for p in s: joint.add(p.intensity, list(p)) return joint def __iter__(self): return iter(self._peaks) def __len__(self): return len(self._peaks) def __str__(self): return ''.format(self._elements) def __getitem__(self, i): try: return self._peaks[i] except IndexError: raise IndexError("Peak index out of range") @property def min_intensity(self): """ Minimum intensity @rtype: float """ return self._min @property def max_intensity(self): """ Maximum intensity @rtype: float """ return self._max @property def dimensions(self): """ Tuple of all dimensions (nucleus types) @rtype: tuple of L{EnumItem} """ return tuple(self._elements) @property def proton_dimensions(self): """ Tuple of all proton dimension indices @rtype: tuple of int """ return tuple(self._protondim) @property def num_dimensions(self): """ Number of dimensions @rtype: int """ return len(self._elements) @property def num_proton_dimensions(self): """ Number of proton dimensions @rtype: int """ return len(self._protondim) def has_element(self, e): """ Return True if the spectrum contains a dimension of the specified type @param e: element (dimension) type (see L{ChemElements}) @type e: L{EnumItem} @rtype: bool """ return e in self._elemset def connect(self, i1, i2): """ Mark dimensions with indices C{i1} and C{i2} as covalently connected. @param i1: dimension index 1 (0-based) @type i1: int @param i2: dimension index 2 (0-based) @type i2: int """ for i in [i1, i2]: if not 0 <= i < self.num_dimensions: raise IndexError("Dimension index out of range") if i1 == i2: raise ValueError("Can't connect a dimension to itself") if not self._can_connect(i1, i2): raise ValueError("Only proton-nonproton bonds are allowed") self._connected.setdefault(i1, set()).add(i2) self._connected.setdefault(i2, set()).add(i1) def _can_connect(self, i1, i2): pair = set() for i in [i1, i2]: is_proton = self.element(i) == ChemElements.H pair.add(is_proton) if True in pair and False in pair: return True return False def has_connected_dimensions(self, i): """ Return True of dimension index C{i} has covalently connected dimensions. @param i: dimension index (0-based) @type i: int @rtype: bool """ if i in self._connected: return len(self._connected[i]) > 0 return False def connected_dimensions(self, i): """ Return a list of all dimension indices, covalently connected to dimension C{i}. @param i: dimension index (0-based) @type i: int @rtype: iterable of int """ if i in self._connected: return tuple(self._connected[i]) return tuple() def add(self, intensity, dimensions): """ Add a new NOE peak. @param intensity: peak intensity @type intensity: float @param dimensions: list of dimension values @param dimensions: iterable of float """ dimensions = list(dimensions) if len(dimensions) != self.num_dimensions: raise ValueError("Invalid number of dimensions") peak = NOEPeak(intensity, dimensions, self) self._peaks.append(peak) if peak.intensity < self._min: self._min = peak.intensity if peak.intensity > self._max: self._max = peak.intensity def element(self, i): """ Return the chemical element (nucleus) type at dimension index C{i}. @rtype: L{EnumItem} """ return self._elements[i] python-csb-1.2.3+dfsg.orig/csb/bio/structure/0000755000000000000000000000000012300362004017525 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/bio/structure/__init__.py0000666000000000000000000025133312266476572021704 0ustar rootroot""" 3D and secondary structure APIs. This module defines some of the most fundamental abstractions in the library: L{Structure}, L{Chain}, L{Residue} and L{Atom}. Instances of these objects may exist independently and that is perfectly fine, but usually they are part of a Composite aggregation. The root node in this Composite is a L{Structure} (or L{Ensemble}). L{Structure}s are composed of L{Chain}s, and each L{Chain} is a collection of L{Residue}s. The leaf node is L{Atom}. All of these objects implement the base L{AbstractEntity} interface. Therefore, every node in the Composite can be transformed: >>> r, t = [rotation matrix], [translation vector] >>> entity.transform(r, t) and it knows its immediate children: >>> entity.items # over all immediate child entities If you want to traverse the complete Composite tree, starting at arbitrary level, and down to the lowest level, use one of the L{CompositeEntityIterator}s. Or just call L{AbstractEntity.components}: >>> entity.components() # over all descendants, of any type, at any level >>> entity.components(klass=Residue) # over all Residue descendants Some of the inner objects in this hierarchy behave just like dictionaries (but are not): >>> structure.chains['A'] # access chain A by ID >>> structure['A'] # the same >>> residue.atoms['CS'] # access an atom by its name >>> residue.atoms['CS'] # the same Others behave like list collections: >>> chain.residues[10] # 1-based access to the residues in the chain >>> chain[10] # 0-based, list-like access Step-wise building of L{Ensemble}s, L{Chain}s and L{Residue}s is supported through a number of C{append} methods, for example: >>> residue = ProteinResidue(401, ProteinAlphabet.ALA) >>> s.chains['A'].residues.append(residue) See L{EnsembleModelsCollection}, L{StructureChainsTable}, L{ChainResiduesCollection} and L{ResidueAtomsTable} for more details. Some other objects in this module of potential interest are the self-explanatory L{SecondaryStructure} and L{TorsionAngles}. """ import os import re import copy import math import numpy import csb.io import csb.core import csb.numeric import csb.bio.utils from abc import ABCMeta, abstractmethod, abstractproperty from csb.bio.sequence import SequenceTypes, SequenceAlphabets, AlignmentTypes class AngleUnits(csb.core.enum): """ Torsion angle unit types """ Degrees='deg'; Radians='rad' class SecStructures(csb.core.enum): """ Secondary structure types """ Helix='H'; Strand='E'; Coil='C'; Turn='T'; Bend='S'; Helix3='G'; PiHelix='I'; BetaBridge='B'; Gap='-' class ChemElements(csb.core.enum): """ Periodic table elements """ H=1; He=2; Li=3; Be=4; B=5; C=6; N=7; O=8; F=9; Ne=10; Na=11; Mg=12; Al=13; Si=14; P=15; S=16; Cl=17; Ar=18; K=19; Ca=20; Sc=21; Ti=22; V=23; Cr=24; Mn=25; Fe=26; Co=27; Ni=28; Cu=29; Zn=30; Ga=31; Ge=32; As=33; Se=34; Br=35; Kr=36; Rb=37; Sr=38; Y=39; Zr=40; Nb=41; Mo=42; Tc=43; Ru=44; Rh=45; Pd=46; Ag=47; Cd=48; In=49; Sn=50; Sb=51; Te=52; I=53; Xe=54; Cs=55; Ba=56; Hf=72; Ta=73; W=74; Re=75; Os=76; Ir=77; Pt=78; Au=79; Hg=80; Tl=81; Pb=82; Bi=83; Po=84; At=85; Rn=86; Fr=87; Ra=88; Rf=104; Db=105; Sg=106; Bh=107; Hs=108; Mt=109; Ds=110; Rg=111; La=57; Ce=58; Pr=59; Nd=60; Pm=61; Sm=62; Eu=63; Gd=64; Tb=65; Dy=66; Ho=67; Er=68; Tm=69; Yb=70; Lu=71; Ac=89; Th=90; Pa=91; U=92; Np=93; Pu=94; Am=95; Cm=96; Bk=97; Cf=98; Es=99; Fm=100; Md=101; No=102; Lr=103; x=-1 class Broken3DStructureError(ValueError): pass class Missing3DStructureError(Broken3DStructureError): pass class InvalidOperation(Exception): pass class EntityNotFoundError(csb.core.ItemNotFoundError): pass class ChainNotFoundError(EntityNotFoundError): pass class AtomNotFoundError(EntityNotFoundError): pass class EntityIndexError(csb.core.CollectionIndexError): pass class DuplicateModelIDError(csb.core.DuplicateKeyError): pass class DuplicateChainIDError(csb.core.DuplicateKeyError): pass class DuplicateResidueIDError(csb.core.DuplicateKeyError): pass class DuplicateAtomIDError(csb.core.DuplicateKeyError): pass class AlignmentArgumentLengthError(ValueError): pass class BrokenSecStructureError(ValueError): pass class UnknownSecStructureError(BrokenSecStructureError): pass class AbstractEntity(object): """ Base class for all protein structure entities. This class defines uniform interface of all entities (e.g. L{Structure}, L{Chain}, L{Residue}) according to the Composite pattern. """ __metaclass__ = ABCMeta @abstractproperty def items(self): """ Iterator over all immediate children of the entity @rtype: iterator of L{AbstractEntity} """ pass def components(self, klass=None): """ Return an iterator over all descendants of the entity. @param klass: return entities of the specified L{AbstractEntity} subclass only. If None, traverse the hierarchy down to the lowest level. @param klass: class """ for entity in CompositeEntityIterator.create(self, klass): if klass is None or isinstance(entity, klass): yield entity def transform(self, rotation, translation): """ Apply in place RotationMatrix and translation Vector to all atoms. @type rotation: numpy array @type translation: numpy array """ for node in self.items: node.transform(rotation, translation) def get_coordinates(self, what=None, skip=False): """ Extract the coordinates of the specified kind(s) of atoms and return them as a list. @param what: a list of atom kinds, e.g. ['N', 'CA', 'C'] @type what: list or None @return: a list of lists, each internal list corresponding to the coordinates of a 3D vector @rtype: list @raise Broken3DStructureError: if a specific atom kind cannot be retrieved from a residue """ coords = [ ] for residue in self.components(klass=Residue): for atom_kind in (what or residue.atoms): try: coords.append(residue.atoms[atom_kind].vector) except csb.core.ItemNotFoundError: if skip: continue raise Broken3DStructureError('Could not retrieve {0} atom from the structure'.format(atom_kind)) return numpy.array(coords) class CompositeEntityIterator(object): """ Iterates over composite L{AbstractEntity} hierarchies. @param node: root entity to traverse @type node: L{AbstractEntity} """ def __init__(self, node): if not isinstance(node, AbstractEntity): raise TypeError(node) self._node = node self._stack = csb.core.Stack() self._inspect(node) def __iter__(self): return self def __next__(self): return self.next() def next(self): while True: if self._stack.empty(): raise StopIteration() try: current = self._stack.peek() node = next(current) self._inspect(node) return node except StopIteration: self._stack.pop() def _inspect(self, node): """ Push C{node}'s children to the stack. """ self._stack.push(node.items) @staticmethod def create(node, leaf=None): """ Create a new composite iterator. @param leaf: if not None, return a L{ConfinedEntityIterator} @type leaf: class @rtype: L{CompositeEntityIterator} """ if leaf is None: return CompositeEntityIterator(node) else: return ConfinedEntityIterator(node, leaf) class ConfinedEntityIterator(CompositeEntityIterator): """ Iterates over composite L{AbstractEntity} hierarchies, but terminates the traversal of a branch once a specific node type is encountered. @param node: root entity to traverse @type node: L{AbstractEntity} @param leaf: traverse the hierarchy down to the specified L{AbstractEntity} @type leaf: class """ def __init__(self, node, leaf): if not issubclass(leaf, AbstractEntity): raise TypeError(leaf) self._leaf = leaf super(ConfinedEntityIterator, self).__init__(node) def _inspect(self, node): if not isinstance(node, self._leaf): self._stack.push(node.items) class Ensemble(csb.core.AbstractNIContainer, AbstractEntity): """ Represents an ensemble of multiple L{Structure} models. Provides a list-like access to these models: >>> ensemble[0] >>> ensemble.models[1] """ def __init__(self): self._models = EnsembleModelsCollection() def __repr__(self): return "".format(self.models.length) @property def _children(self): return self._models @property def models(self): """ Access Ensembles's models by model ID @rtype: L{EnsembleModelsCollection} """ return self._models @property def items(self): return iter(self._models) @property def first_model(self): """ The first L{Structure} in the ensemble (if available) @rtype: L{Structure} or None """ if len(self._models) > 0: return self[0] return None def to_pdb(self, output_file=None): """ Dump the ensemble in PDB format. @param output_file: output file name or open stream @type output_file: str or stream """ from csb.bio.io.wwpdb import PDBEnsembleFileBuilder if self.models.length < 1: raise InvalidOperation("Can't dump an empty ensemble") temp = csb.io.MemoryStream() builder = PDBEnsembleFileBuilder(temp) builder.add_header(self.first_model) for model in self.models: builder.add_structure(model) builder.finalize() data = temp.getvalue() temp.close() if not output_file: return data else: with csb.io.EntryWriter(output_file, close=False) as out: out.write(data) class EnsembleModelsCollection(csb.core.CollectionContainer): def __init__(self): super(EnsembleModelsCollection, self).__init__(type=Structure, start_index=1) self._models = set() def append(self, structure): """ Add a new model @param structure: model to append @type structure: L{Structure} """ if not structure.model_id or not str(structure.model_id).strip(): raise ValueError("Invalid model identifier: '{0.model_id}'".format(structure)) if structure.model_id in self._models: raise DuplicateModelIDError(structure.model_id) else: return super(EnsembleModelsCollection, self).append(structure) @property def _exception(self): return EntityIndexError class Structure(csb.core.AbstractNIContainer, AbstractEntity): """ Represents a single model of a PDB 3-Dimensional molecular structure. Provides access to the L{Chain} objects, contained in the model: >>> structure['A'] >>> structure.chains['A'] >>> structure.items @param accession: accession number of the structure @type accession: str """ def __init__(self, accession): self._accession = None self._chains = StructureChainsTable(self) self._model_id = None self._resolution = None self.accession = accession def __repr__(self): return "".format(self, self.chains.length) @property def _children(self): return self._chains @property def chains(self): """ Access chains by their chain identifiers @rtype: L{StructureChainsTable} """ return self._chains @property def items(self): for chain in self._chains: yield self._chains[chain] @property def first_chain(self): """ The first L{Chain} in the structure (if available) @rtype: L{Chain} or None """ if len(self._chains) > 0: return next(self.items) return None @property def accession(self): """ Accession number @rtype: str """ return self._accession @accession.setter def accession(self, accession): if accession is None: raise ValueError(accession) self._accession = str(accession).strip().lower() for c in self.chains: self.chains[c]._accession = self._accession @property def model_id(self): """ Model ID @rtype: int """ return self._model_id @model_id.setter def model_id(self, value): self._model_id = value @property def resolution(self): """ Resolution in Angstroms """ return self._resolution @resolution.setter def resolution(self, value): if value is not None: value = float(value) self._resolution = value def to_fasta(self): """ Dump the structure in FASTA format. @return: FASTA-formatted string with all chains in the structure @rtype: str @deprecated: this method will be removed soon. Use L{csb.bio.sequence.ChainSequence.create} instead """ fasta = [] for chain in self.items: if chain.length > 0: fasta.append('>{0}'.format(chain.header)) fasta.append(chain.sequence) return os.linesep.join(fasta) def to_pdb(self, output_file=None): """ Dump the whole structure in PDB format. @param output_file: output file name or open stream @type output_file: str or stream """ from csb.bio.io.wwpdb import PDBFileBuilder temp = csb.io.MemoryStream() builder = PDBFileBuilder(temp) builder.add_header(self) builder.add_structure(self) builder.finalize() data = temp.getvalue() temp.close() if not output_file: return data else: with csb.io.EntryWriter(output_file, close=False) as out: out.write(data) @staticmethod def from_chain(chain): """ A Structure factory, which instantiates and returns a new Structure with chain as deep cpoy of chain @param chain: the chain which will comprise the new structure @type chain: L{Chain} @rtype: L{Structure} """ structure = Structure("NONE") structure.chains.append(chain.clone()) return structure class StructureChainsTable(csb.core.DictionaryContainer): def __init__(self, structure=None, chains=None): self.__container = structure super(StructureChainsTable, self).__init__() if chains is not None: for chain in chains: self.append(chain) def __repr__(self): if len(self) > 0: return "".format(', '.join(self)) else: return "" @property def _exception(self): return ChainNotFoundError def append(self, chain): """ Add a new Chain to the structure. @param chain: the new chain to be appended @type chain: L{Chain} @raise DuplicateChainIDError: if a chain with same ID is already defined @raise InvalidOperation: if the chain is already associated with a structure """ if chain._structure and chain._structure is not self.__container: raise InvalidOperation('This chain is already part of another structure') if chain.id in self: raise DuplicateChainIDError('A chain with ID {0} is already defined'.format(chain.id)) super(StructureChainsTable, self).append(chain.id, chain) if self.__container: chain._accession = self.__container.accession chain._structure = self.__container def remove(self, id): """ Remove a chain from the structure. @param id: ID of the chain to be detached @type id: str @raise ChainNotFoundError: if C{id} is not a valid chain ID """ chain = self[id] self._remove(id) chain._structure = None def _update_chain_id(self, chain, new_id): if chain.id not in self or self[chain.id] is not chain: raise InvalidOperation(chain) self._remove(chain.id) if new_id in self: raise DuplicateChainIDError('Chain ID {0} is already defined'.format(id)) super(StructureChainsTable, self).append(new_id, chain) class Chain(csb.core.AbstractNIContainer, AbstractEntity): """ Represents a polymeric chain. Provides list-like and rank-based access to the residues in the chain: >>> chain[0] >>> chain.residues[1] You can also access residues by their PDB sequence number: >>> chain.find(sequence_number=5, insertion_code='A') @param chain_id: ID of the new chain @type chain_id: str @param type: sequence type (a member of the L{SequenceTypes} enum) @type type: L{csb.core.EnumItem} @param name: name of the chain @type name: str @param residues: initialization list of L{Residue}-s @type residues: list @param accession: accession number of the chain @type accession: str @param molecule_id: MOL ID of the chain, if part of a polymer """ def __init__(self, chain_id, type=SequenceTypes.Protein, name='', residues=None, accession=None, molecule_id=None): self._id = str(chain_id).strip() self._accession = None self._type = None self._residues = ChainResiduesCollection(self, residues) self._secondary_structure = None self._molecule_id = molecule_id self._torsion_computed = False self._name = str(name).strip() self._structure = None self.type = type if accession is not None: self.accession = accession @staticmethod def from_sequence(sequence, id="_"): """ Create a new chain from an existing sequence. @param sequence: source sequence @type sequence: L{csb.bio.sequence.AbstractSequence} @rtype: L{Chain} """ chain = Chain(id, type=sequence.type) for ri in sequence.residues: residue = Residue.create(sequence.type, ri.rank, ri.type, sequence_number=ri.rank) chain.residues.append(residue) return chain @property def _children(self): return self._residues def __repr__(self): return "".format(self) def __len__(self): return self._residues.length @property def id(self): """ Chain's ID @rtype: str """ return self._id @id.setter def id(self, id): if not isinstance(id, csb.core.string): raise ValueError(id) id = id.strip() if self._structure: self._structure.chains._update_chain_id(self, id) self._id = id @property def accession(self): """ Accession number @rtype: str """ return self._accession @accession.setter def accession(self, accession): if self._structure: raise InvalidOperation("Only the accession of the parent structure can be altered") if accession is None: raise ValueError(accession) self._accession = str(accession).strip() @property def type(self): """ Chain type - any member of L{SequenceTypes} @rtype: enum item """ return self._type @type.setter def type(self, type): if type.enum is not SequenceTypes: raise TypeError(type) self._type = type @property def residues(self): """ Rank-based access to Chain's L{Residue}s @rtype: L{ChainResiduesCollection} """ return self._residues @property def items(self): return iter(self._residues) @property def torsion(self): """ Torsion angles @rtype: L{TorsionAnglesCollection} """ if not self._torsion_computed: raise InvalidOperation('The correctness of the data is not guaranteed ' 'until chain.compute_torsion() is invoked.') torsion = TorsionAnglesCollection() for r in self.residues: if r.torsion is None: torsion.append(TorsionAngles(None, None, None)) else: torsion.append(r.torsion) return torsion @property def has_torsion(self): """ True if C{Chain.compute_torsion} had been invoked @rtype: bool """ return self._torsion_computed @property def length(self): """ Number of residues @rtype: int """ return self._residues.length @property def entry_id(self): """ Accession number + chain ID @rtype: str """ if self._accession and self._id: return self._accession + self._id else: return None @property def name(self): """ Chain name @rtype: str """ return self._name @name.setter def name(self, value): if value is not None: value = str(value).strip() self._name = value @property def molecule_id(self): """ PDB MOL ID of this chain @rtype: int """ return self._molecule_id @molecule_id.setter def molecule_id(self, value): self._molecule_id = value @property def header(self): """ FASTA header in PDB format @rtype: str """ header = "{0._accession}_{0._id} mol:{1} length:{0.length} {0.name}" return header.format(self, str(self.type).lower()) @property def sequence(self): """ Chain sequence @rtype: str """ sequence = [] gap = str(self.alphabet.GAP) for residue in self.residues: if residue and residue.type: sequence.append(str(residue.type)) else: sequence.append(gap) return ''.join(sequence) @property def alphabet(self): """ Sequence alphabet corresponding to the current chain type @rtype: L{csb.core.enum} """ return SequenceAlphabets.get(self.type) @property def secondary_structure(self): """ Secondary structure (if available) @rtype: L{SecondaryStructure} """ return self._secondary_structure @secondary_structure.setter def secondary_structure(self, ss): if not isinstance(ss, SecondaryStructure): raise TypeError(ss) if len(ss) > 0: if (ss[ss.last_index].end > self._residues.last_index): raise ValueError('Secondary structure out of range') self._secondary_structure = ss def clone(self): """ Make a deep copy of the chain. If this chain is part of a structure, detach from it. @return: a deep copy of self @rtype: L{Chain} """ start, end = self.residues.start_index, self.residues.last_index return self.subregion(start, end, clone=True) def subregion(self, start, end, clone=False): """ Extract a subchain defined by [start, end]. If clone is True, this is a deep copy of the chain. Otherwise same as: >>> chain.residues[start : end + 1] but coordinates are checked and a Chain instance is returned. @param start: start position of the sub-region @type start: int @param end: end position @type end: int @param clone: if True, a deep copy of the sub-region is returned, otherwise - a shallow one @type clone: bool @return: a new chain, made from the residues of the extracted region @rtype: L{Chain} @raise IndexError: if start/end positions are out of range """ if start < self.residues.start_index or start > self.residues.last_index: raise IndexError('The start position is out of range {0.start_index} .. {0.last_index}'.format(self.residues)) if end < self.residues.start_index or end > self.residues.last_index: raise IndexError('The end position is out of range {0.start_index} .. {0.last_index}'.format(self.residues)) residues = self.residues[start : end + 1] if clone: residues = [r.clone() for r in residues] chain = Chain(self.id, accession=self.accession, name=self.name, type=self.type, residues=residues, molecule_id=self.molecule_id) if chain.secondary_structure: chain.secondary_structure = self.secondary_structure.subregion(start, end) chain._torsion_computed = self._torsion_computed return chain def find(self, sequence_number, insertion_code=None): """ Get a residue by its original Residue Sequence Number and Insertion Code. @param sequence_number: PDB sequence number of the residue @type sequence_number: str @param insertion_code: PDB insertion code of the residue (if any) @type insertion_code: str @return: the residue object with such an ID @rtype: L{Residue} @raise EntityNotFoundError: if no residue with that ID exists """ res_id = str(sequence_number).strip() if insertion_code is not None: insertion_code = str(insertion_code).strip() res_id += insertion_code return self.residues._get_residue(res_id) def compute_torsion(self): """ Iterate over all residues in the chain, compute and set their torsion property. @raise Missing3DStructureError: when a 3D structure is absent @raise Broken3DStructureError: when a given atom cannot be retrieved from any residue """ if self.type != SequenceTypes.Protein: raise NotImplementedError() for i, residue in enumerate(self.residues, start=self.residues.start_index): prev_residue, next_residue = None, None if i > self.residues.start_index: prev_residue = self.residues[i - 1] if i < self.residues.last_index: next_residue = self.residues[i + 1] residue.torsion = residue.compute_torsion(prev_residue, next_residue, strict=False) self._torsion_computed = True def superimpose(self, other, what=['CA'], how=AlignmentTypes.Global): """ Find the optimal fit between C{self} and C{other}. Return L{SuperimposeInfo} (RotationMatrix, translation Vector and RMSD), such that: >>> other.transform(rotation_matrix, translation_vector) will result in C{other}'s coordinates superimposed over C{self}. @param other: the subject (movable) chain @type other: L{Chain} @param what: a list of atom kinds, e.g. ['CA'] @type what: list @param how: fitting method (global or local) - a member of the L{AlignmentTypes} enum @type how: L{csb.core.EnumItem} @return: superimposition info object, containing rotation matrix, translation vector and computed RMSD @rtype: L{SuperimposeInfo} @raise AlignmentArgumentLengthError: when the lengths of the argument chains differ """ if self.length != other.length or self.length < 1: raise AlignmentArgumentLengthError('Both chains must be of the same and positive length') x = self.get_coordinates(what) y = other.get_coordinates(what) assert len(x) == len(y) if how == AlignmentTypes.Global: r, t = csb.bio.utils.fit(x, y) else: r, t = csb.bio.utils.fit_wellordered(x, y) rmsd = csb.bio.utils.rmsd(x, y) return SuperimposeInfo(r, t, rmsd=rmsd) def align(self, other, what=['CA'], how=AlignmentTypes.Global): """ Align C{other}'s alpha carbons over self in space and return L{SuperimposeInfo}. Coordinates of C{other} are overwritten in place using the rotation matrix and translation vector in L{SuperimposeInfo}. Alias for:: R, t = self.superimpose(other, what=['CA']) other.transform(R, t) @param other: the subject (movable) chain @type other: L{Chain} @param what: a list of atom kinds, e.g. ['CA'] @type what: list @param how: fitting method (global or local) - a member of the L{AlignmentTypes} enum @type how: L{csb.core.EnumItem} @return: superimposition info object, containing rotation matrix, translation vector and computed RMSD @rtype: L{SuperimposeInfo} """ result = self.superimpose(other, what=what, how=how) other.transform(result.rotation, result.translation) return result def rmsd(self, other, what=['CA']): """ Compute the C-alpha RMSD against another chain (assuming equal length). Chains are superimposed with Least Squares Fit / Singular Value Decomposition. @param other: the subject (movable) chain @type other: L{Chain} @param what: a list of atom kinds, e.g. ['CA'] @type what: list @return: computed RMSD over the specified atom kinds @rtype: float """ if self.length != other.length or self.length < 1: raise ValueError('Both chains must be of the same and positive length ' '(got {0} and {1})'.format(self.length, other.length)) x = self.get_coordinates(what) y = other.get_coordinates(what) assert len(x) == len(y) return csb.bio.utils.rmsd(x, y) def tm_superimpose(self, other, what=['CA'], how=AlignmentTypes.Global): """ Find the optimal fit between C{self} and C{other}. Return L{SuperimposeInfo} (RotationMatrix, translation Vector and TM-score), such that: >>> other.transform(rotation_matrix, translation_vector) will result in C{other}'s coordinates superimposed over C{self}. @param other: the subject (movable) chain @type other: L{Chain} @param what: a list of atom kinds, e.g. ['CA'] @type what: list @param how: fitting method (global or local) - a member of the L{AlignmentTypes} enum @type how: L{csb.core.EnumItem} @return: superimposition info object, containing rotation matrix, translation vector and computed TM-score @rtype: L{SuperimposeInfo} @raise AlignmentArgumentLengthError: when the lengths of the argument chains differ """ if self.length != other.length or self.length < 1: raise ValueError('Both chains must be of the same and positive length') x = self.get_coordinates(what) y = other.get_coordinates(what) assert len(x) == len(y) L_ini_min = 0 if how == AlignmentTypes.Global: fit = csb.bio.utils.fit elif how == AlignmentTypes.Local: fit = csb.bio.utils.fit_wellordered else: # TMscore.f like search (slow) fit = csb.bio.utils.fit L_ini_min = 4 r, t, tm = csb.bio.utils.tm_superimpose(x, y, fit, None, None, L_ini_min) return SuperimposeInfo(r,t, tm_score=tm) def tm_score(self, other, what=['CA']): """ Compute the C-alpha TM-Score against another chain (assuming equal chain length and optimal configuration - no fitting is done). @param other: the subject (movable) chain @type other: L{Chain} @param what: a list of atom kinds, e.g. ['CA'] @type what: list @return: computed TM-Score over the specified atom kinds @rtype: float """ if self.length != other.length or self.length < 1: raise ValueError('Both chains must be of the same and positive length') x = self.get_coordinates(what) y = other.get_coordinates(what) assert len(x) == len(y) return csb.bio.utils.tm_score(x, y) class ChainResiduesCollection(csb.core.CollectionContainer): def __init__(self, chain, residues): super(ChainResiduesCollection, self).__init__(type=Residue, start_index=1) self.__container = chain self.__lookup = { } if residues is not None: for residue in residues: self.append(residue) def __repr__(self): if len(self) > 0: return "".format(self[self.start_index], self[self.last_index]) else: return "" @property def _exception(self): return EntityIndexError def append(self, residue): """ Append a new residue to the chain. @param residue: the new residue @type residue: L{Residue} @raise DuplicateResidueIDError: if a residue with the same ID already exists """ if residue.id and residue.id in self.__lookup: raise DuplicateResidueIDError('A residue with ID {0} is already defined within the chain'.format(residue.id)) index = super(ChainResiduesCollection, self).append(residue) residue._container = self self.__container._torsion_computed = False self._add(residue) return index def _contains(self, id): return id in self.__lookup def _remove(self, id): if id in self.__lookup: del self.__lookup[id] def _add(self, residue): self.__lookup[residue.id] = residue def _get_residue(self, id): try: return self.__lookup[id] except KeyError: raise EntityNotFoundError(id) class Residue(csb.core.AbstractNIContainer, AbstractEntity): """ Base class representing a single residue. Provides a dictionary-like access to the atoms contained in the residue: >>> residue['CA'] >>> residue.atoms['CA'] >>> residue.items @param rank: rank of the residue with respect to the chain @type rank: int @param type: residue type - a member of any L{SequenceAlphabets} @type type: L{csb.core.EnumItem} @param sequence_number: PDB sequence number of the residue @type sequence_number: str @param insertion_code: PDB insertion code, if any @type insertion_code: str """ def __init__(self, rank, type, sequence_number=None, insertion_code=None): self._type = None self._label = None self._rank = int(rank) self._atoms = ResidueAtomsTable(self) self._secondary_structure = None self._torsion = None self._sequence_number = None self._insertion_code = None self._container = None self.type = type self.id = sequence_number, insertion_code self.label = repr(type) @property def _children(self): return self._atoms def __repr__(self): return '<{1} [{0.rank}]: {0.type!r} {0.id}>'.format(self, self.__class__.__name__) @property def label(self): """ Original residue label (different from C{Residue.type} for modified residues) @rtype: str """ return self._label @label.setter def label(self, value): self._label = str(value) @property def is_modified(self): """ Return True id this is a modified residue @rtype: bool """ return self.label != repr(self.type) @property def type(self): """ Residue type - a member of any sequence alphabet @rtype: enum item """ return self._type @type.setter def type(self, type): if type.enum not in (SequenceAlphabets.Protein, SequenceAlphabets.Nucleic, SequenceAlphabets.Unknown): raise TypeError(type) self._type = type @property def rank(self): """ Residue's position in the sequence (1-based) @rtype: int """ return self._rank @property def secondary_structure(self): """ Secondary structure element this residue is part of @rtype: L{SecondaryStructureElement} """ return self._secondary_structure @secondary_structure.setter def secondary_structure(self, structure): if not isinstance(structure, SecondaryStructureElement): raise TypeError(structure) self._secondary_structure = structure @property def torsion(self): """ Torsion angles @rtype: L{TorsionAngles} """ return self._torsion @torsion.setter def torsion(self, torsion): if not isinstance(torsion, TorsionAngles): raise TypeError(torsion) self._torsion = torsion @property def atoms(self): """ Access residue's atoms by atom name @rtype: L{ResidueAtomsTable} """ return self._atoms @property def items(self): for atom in self._atoms: yield self._atoms[atom] @property def sequence_number(self): """ PDB sequence number (if residue.has_structure is True) @rtype: int """ return self._sequence_number @property def insertion_code(self): """ PDB insertion code (if defined) @rtype: str """ return self._insertion_code @property def id(self): """ PDB sequence number [+ insertion code] @rtype: str """ if self._sequence_number is None: return None elif self._insertion_code is not None: return str(self._sequence_number) + self._insertion_code else: return str(self._sequence_number) @id.setter def id(self, value): sequence_number, insertion_code = value old_id = self.id id = '' if sequence_number is not None: sequence_number = int(sequence_number) id = str(sequence_number) if insertion_code is not None: insertion_code = str(insertion_code).strip() id += insertion_code if sequence_number is None: raise InvalidOperation('sequence_number must be defined when an insertion_code is specified.') if old_id != id: if self._container: if self._container._contains(id): raise DuplicateResidueIDError('A residue with ID {0} is already defined within the chain'.format(id)) self._container._remove(old_id) self._sequence_number = sequence_number self._insertion_code = insertion_code if self._container: self._container._add(self) @property def has_structure(self): """ True if this residue has any atoms @rtype: bool """ return len(self.atoms) > 0 def get_coordinates(self, what=None, skip=False): coords = [] if not self.has_structure: if skip: return numpy.array([]) raise Missing3DStructureError(self) for atom_kind in (what or self.atoms): if atom_kind in self.atoms: coords.append(self.atoms[atom_kind].vector) else: if skip: continue raise Broken3DStructureError('Could not retrieve {0} atom'.format(atom_kind)) return numpy.array(coords) def clone(self): container = self._container self._container = None clone = copy.deepcopy(self) self._container = container return clone @staticmethod def create(sequence_type, *a, **k): """ Residue factory method, which returns the proper L{Residue} instance based on the specified C{sequence_type}. All additional arguments are used to initialize the subclass by passing them automatically to the underlying constructor. @param sequence_type: create a Residue of that SequenceType @type sequence_type: L{csb.core.EnumItem} @return: a new residue of the proper subclass @rtype: L{Residue} subclass @raise ValueError: if the sequence type is not known """ if sequence_type == SequenceTypes.Protein: return ProteinResidue(*a, **k) elif sequence_type == SequenceTypes.NucleicAcid: return NucleicResidue(*a, **k) elif sequence_type == SequenceTypes.Unknown: return UnknownResidue(*a, **k) else: raise ValueError(sequence_type) class ProteinResidue(Residue): """ Represents a single amino acid residue. @param rank: rank of the residue with respect to the chain @type rank: int @param type: residue type - a member of L{csb.bio.sequence.SequenceAlphabets.Protein} @type type: L{csb.core.EnumItem} @param sequence_number: PDB sequence number of the residue @type sequence_number: str @param insertion_code: PDB insertion code, if any @type insertion_code: str """ def __init__(self, rank, type, sequence_number=None, insertion_code=None): if isinstance(type, csb.core.string): try: if len(type) == 3: type = csb.core.Enum.parsename(SequenceAlphabets.Protein, type) else: type = csb.core.Enum.parse(SequenceAlphabets.Protein, type) except (csb.core.EnumMemberError, csb.core.EnumValueError): raise ValueError("'{0}' is not a valid amino acid".format(type)) elif type.enum is not SequenceAlphabets.Protein: raise TypeError(type) super(ProteinResidue, self).__init__(rank, type, sequence_number, insertion_code) def compute_torsion(self, prev_residue, next_residue, strict=True): """ Compute the torsion angles of the current residue with neighboring residues C{prev_residue} and C{next_residue}. @param prev_residue: the previous residue in the chain @type prev_residue: L{Residue} @param next_residue: the next residue in the chain @type next_residue: L{Residue} @param strict: if True, L{Broken3DStructureError} is raised if either C{prev_residue} or C{next_residue} has a broken structure, else the error is silently ignored and an empty L{TorsionAngles} instance is created @type strict: bool @return: a L{TorsionAngles} object, holding the phi, psi and omega values @rtype: L{TorsionAngles} @raise Broken3DStructureError: when a specific atom cannot be found """ if prev_residue is None and next_residue is None: raise ValueError('At least one neighboring residue is required to compute the torsion.') angles = TorsionAngles(None, None, None, units=AngleUnits.Degrees) for residue in (self, prev_residue, next_residue): if residue is not None and not residue.has_structure: if strict: raise Missing3DStructureError(repr(residue)) elif residue is self: return angles try: n = self._atoms['N'].vector ca = self._atoms['CA'].vector c = self._atoms['C'].vector except csb.core.ItemNotFoundError as missing_atom: if strict: raise Broken3DStructureError('Could not retrieve {0} atom from the current residue {1!r}.'.format( missing_atom, self)) else: return angles try: if prev_residue is not None and prev_residue.has_structure: prev_c = prev_residue._atoms['C'].vector angles.phi = csb.numeric.dihedral_angle(prev_c, n, ca, c) except csb.core.ItemNotFoundError as missing_prevatom: if strict: raise Broken3DStructureError('Could not retrieve {0} atom from the i-1 residue {1!r}.'.format( missing_prevatom, prev_residue)) try: if next_residue is not None and next_residue.has_structure: next_n = next_residue._atoms['N'].vector angles.psi = csb.numeric.dihedral_angle(n, ca, c, next_n) next_ca = next_residue._atoms['CA'].vector angles.omega = csb.numeric.dihedral_angle(ca, c, next_n, next_ca) except csb.core.ItemNotFoundError as missing_nextatom: if strict: raise Broken3DStructureError('Could not retrieve {0} atom from the i+1 residue {1!r}.'.format( missing_nextatom, next_residue)) return angles class NucleicResidue(Residue): """ Represents a single nucleotide residue. @param rank: rank of the residue with respect to the chain @type rank: int @param type: residue type - a member of L{csb.bio.sequence.SequenceAlphabets.Nucleic} @type type: L{csb.core.EnumItem} @param sequence_number: PDB sequence number of the residue @type sequence_number: str @param insertion_code: PDB insertion code, if any @type insertion_code: str """ def __init__(self, rank, type, sequence_number=None, insertion_code=None): if isinstance(type, csb.core.string): try: if len(type) > 1: type = csb.core.Enum.parsename(SequenceAlphabets.Nucleic, type) else: type = csb.core.Enum.parse(SequenceAlphabets.Nucleic, type) except (csb.core.EnumMemberError, csb.core.EnumValueError): raise ValueError("'{0}' is not a valid nucleotide".format(type)) elif type.enum is not SequenceAlphabets.Nucleic: raise TypeError(type) super(NucleicResidue, self).__init__(rank, type, sequence_number, insertion_code) self.label = str(type) @property def is_modified(self): return self.label != str(self.type) class UnknownResidue(Residue): def __init__(self, rank, type, sequence_number=None, insertion_code=None): super(UnknownResidue, self).__init__(rank, SequenceAlphabets.Unknown.UNK, sequence_number, insertion_code) class ResidueAtomsTable(csb.core.DictionaryContainer): """ Represents a collection of atoms. Provides dictionary-like access, where PDB atom names are used for lookup. """ def __init__(self, residue, atoms=None): self.__residue = residue super(ResidueAtomsTable, self).__init__() if atoms is not None: for atom in atoms: self.append(atom) def __repr__(self): if len(self) > 0: return "".format(', '.join(self.keys())) else: return "" @property def _exception(self): return AtomNotFoundError def append(self, atom): """ Append a new Atom to the catalog. If the atom has an alternate position, a disordered proxy will be created instead and the atom will be appended to the L{DisorderedAtom}'s list of children. If a disordered atom with that name already exists, the atom will be appended to its children only. If an atom with the same name exists, but it was erroneously not marked as disordered, that terrible condition will be fixed too. @param atom: the new atom to append @type atom: L{Atom} @raise DuplicateAtomIDError: if an atom with the same sequence number and insertion code already exists in that residue """ if atom.residue and atom.residue is not self.__residue: raise InvalidOperation('This atom is part of another residue') if atom.alternate or (atom.name in self and isinstance(self[atom.name], DisorderedAtom)): if atom.name not in self: atom._residue = self.__residue dis_atom = DisorderedAtom(atom) super(ResidueAtomsTable, self).append(dis_atom.name, dis_atom) else: if not isinstance(self[atom.name], DisorderedAtom): buggy_atom = self[atom.name] assert buggy_atom.alternate in (None, False) buggy_atom.alternate = True self.update(atom.name, DisorderedAtom(buggy_atom)) if not atom.alternate: atom.alternate = True atom._residue = self.__residue self[atom.name].append(atom) else: if atom.name in self: raise DuplicateAtomIDError('Atom {0} is already defined for {1}'.format( atom.name, self.__residue)) else: super(ResidueAtomsTable, self).append(atom.name, atom) atom._residue = self.__residue def update(self, atom_name, atom): """ Update the atom with the specified name. @param atom_name: update key @type atom_name: str @param atom: new value for this key @type atom: L{Atom} @raise ValueError: if C{atom} has a different name than C{atom_name} """ if atom.name != atom_name: raise ValueError("Atom's name differs from the specified key.") if atom.residue is not self.__residue: atom._residue = self.__residue super(ResidueAtomsTable, self)._update({atom_name: atom}) class Atom(AbstractEntity): """ Represents a single atom in space. @param serial_number: atom's UID @type serial_number: int @param name: atom's name @type name: str @param element: corresponding L{ChemElements} @type element: L{csb.core.EnumItem} @param vector: atom's coordinates @type vector: numpy array @param alternate: if True, means that this is a wobbling atom with multiple alternative locations @type alternate: bool """ def __init__(self, serial_number, name, element, vector, alternate=False): self._serial_number = None self._name = None self._element = None self._residue = None self._vector = None self._alternate = False self._bfactor = None self._occupancy = None self._charge = None if not isinstance(name, csb.core.string): raise TypeError(name) name_compact = name.strip() if len(name_compact) < 1: raise ValueError(name) self._name = name_compact self._full_name = name if isinstance(element, csb.core.string): element = csb.core.Enum.parsename(ChemElements, element) elif element is None: pass elif element.enum is not ChemElements: raise TypeError(element) self._element = element # pass type- and value-checking control to setters self.serial_number = serial_number self.vector = vector self.alternate = alternate def __repr__(self): return "".format(self) def __lt__(self, other): return self.serial_number < other.serial_number def transform(self, rotation, translation): vector = numpy.dot(self.vector, numpy.transpose(rotation)) + translation self.vector = vector def get_coordinates(self, what=None, skip=False): if what is None: what = [self.name] if self.name in what: return numpy.array([self.vector.copy()]) elif skip: return numpy.array([]) else: raise Missing3DStructureError() def clone(self): residue = self._residue self._residue = None clone = copy.deepcopy(self) self._residue = residue return clone @property def serial_number(self): """ PDB serial number @rtype: int """ return self._serial_number @serial_number.setter def serial_number(self, number): if not isinstance(number, int) or number < 1: raise TypeError(number) self._serial_number = number @property def name(self): """ PDB atom name (trimmed) @rtype: str """ return self._name @property def element(self): """ Chemical element - a member of L{ChemElements} @rtype: enum item """ return self._element @property def residue(self): """ Residue instance that owns this atom (if available) @rtype: L{Residue} """ return self._residue @residue.setter def residue(self, residue): if self._residue: raise InvalidOperation('This atom is already part of a residue.') if not isinstance(residue, Residue): raise TypeError(residue) self._residue = residue @property def vector(self): """ Atom's 3D coordinates (x, y, z) @rtype: numpy.array """ return self._vector @vector.setter def vector(self, vector): if numpy.shape(vector) != (3,): raise ValueError("Three dimensional vector expected") self._vector = numpy.array(vector) @property def alternate(self): """ Alternative location flag @rtype: str """ return self._alternate @alternate.setter def alternate(self, value): self._alternate = value @property def bfactor(self): """ Temperature factor @rtype: float """ return self._bfactor @bfactor.setter def bfactor(self, value): self._bfactor = value @property def occupancy(self): """ Occupancy number @rtype: float """ return self._occupancy @occupancy.setter def occupancy(self, value): self._occupancy = value @property def charge(self): """ Charge @rtype: int """ return self._charge @charge.setter def charge(self, value): self._charge = value @property def items(self): return iter([]) class DisorderedAtom(csb.core.CollectionContainer, Atom): """ A wobbling atom, which has alternative locations. Each alternative is represented as a 'normal' L{Atom}. The atom with a highest occupancy is selected as a representative, hence a DisorderedAtom behaves as a regular L{Atom} (proxy of the representative) as well as a collection of Atoms. @param atom: the first atom to be appended to the collection of alternatives. It is automatically defined as a representative, until a new atom with higher occupancy is appended to the collection @type atom: L{Atom} """ def __init__(self, atom): super(DisorderedAtom, self).__init__(type=Atom) self.__rep = None self.__alt = {} self.append(atom) def __getattr__(self, name): try: return object.__getattribute__(self, name) except AttributeError: subject = object.__getattribute__(self, '_DisorderedAtom__rep') return getattr(subject, name) def append(self, atom): """ Append a new atom to the collection of alternatives. @param atom: the new alternative @type atom: L{Atom} """ self.__update_rep(atom) self.__alt[atom.alternate] = atom super(DisorderedAtom, self).append(atom) def find(self, altloc): """ Retrieve a specific atom by its altloc identifier. @param altloc: alternative location identifier @type altloc: str @rtype: L{Atom} """ if altloc in self.__alt: return self.__alt[altloc] else: for atom in self: if atom.alternate == altloc: return Atom raise EntityNotFoundError(altloc) def transform(self, rotation, translation): for atom in self: atom.transform(rotation, translation) def __update_rep(self, atom): if self.__rep is None or \ ((self.__rep.occupancy != atom.occupancy) and (self.__rep.occupancy < atom.occupancy)): self.__rep = atom def __repr__(self): return "".format(self) class SuperimposeInfo(object): """ Describes a structural alignment result. @type rotation: Numpy Array @type translation: L{Vector} @type rmsd: float """ def __init__(self, rotation, translation, rmsd=None, tm_score=None): self.rotation = rotation self.translation = translation self.rmsd = rmsd self.tm_score = tm_score class SecondaryStructureElement(object): """ Describes a Secondary Structure Element. @param start: start position with reference to the chain @type start: float @param end: end position with reference to the chain @type end: float @param type: element type - a member of the L{SecStructures} enum @type type: csb.core.EnumItem @param score: secondary structure prediction confidence, if available @type score: int @raise IndexError: if start/end positions are out of range """ def __init__(self, start, end, type, score=None): if not (0 < start <= end): raise IndexError('Element coordinates are out of range: 1 <= start <= end.') self._start = None self._end = None self._type = None self._score = None self.start = start self.end = end self.type = type if score is not None: self.score = score def __lt__(self, other): return self.start < other.start def __eq__(self, other): return (self.type == other.type and self.start == other.start and self.end == other.end) def __str__(self): return self.to_string() def __repr__(self): return "<{0.type!r}: {0.start}-{0.end}>".format(self) @property def start(self): """ Start position (1-based) @rtype: int """ return self._start @start.setter def start(self, value): if value is not None: value = int(value) if value < 1: raise ValueError(value) self._start = value @property def end(self): """ End position (1-based) @rtype: int """ return self._end @end.setter def end(self, value): if value is not None: value = int(value) if value < 1: raise ValueError(value) self._end = value @property def type(self): """ Secondary structure type - a member of L{SecStructures} @rtype: enum item """ return self._type @type.setter def type(self, value): if isinstance(value, csb.core.string): value = csb.core.Enum.parse(SecStructures, value) if not value.enum is SecStructures: raise TypeError(value) self._type = value @property def length(self): """ Number of residues covered by this element @rtype: int """ return self.end - self.start + 1 @property def score(self): """ Secondary structure confidence values for each residue @rtype: L{CollectionContainer} """ return self._score @score.setter def score(self, scores): if not len(scores) == self.length: raise ValueError('There must be a score entry for each residue in the element.') self._score = csb.core.CollectionContainer( items=list(scores), type=int, start_index=self.start) def overlaps(self, other): """ Return True if C{self} overlaps with C{other}. @type other: L{SecondaryStructureElement} @rtype: bool """ this = set(range(self.start, self.end + 1)) that = set(range(other.start, other.end + 1)) return not this.isdisjoint(that) def merge(self, other): """ Merge C{self} and C{other}. @type other: L{SecondaryStructureElement} @return: a new secondary structure element @rtype: L{SecondaryStructureElement} @bug: confidence scores are lost """ if not self.overlaps(other): raise ValueError("Can't merge non-overlapping secondary structures") elif self.type != other.type: raise ValueError("Can't merge secondary structures of different type") start = min(self.start, other.start) end = max(self.end, other.end) assert self.type == other.type return SecondaryStructureElement(start, end, self.type) def to_string(self): """ Dump the element as a string. @return: string representation of the element @rtype: str """ return str(self.type) * self.length def simplify(self): """ Convert to three-state secondary structure (Helix, Strand, Coil). """ if self.type in (SecStructures.Helix, SecStructures.Helix3, SecStructures.PiHelix): self.type = SecStructures.Helix elif self.type in (SecStructures.Strand, SecStructures.BetaBridge): self.type = SecStructures.Strand elif self.type in (SecStructures.Coil, SecStructures.Turn, SecStructures.Bend): self.type = SecStructures.Coil elif self.type == SecStructures.Gap or self.type is None: pass else: assert False, 'Unhandled SS type: ' + repr(self.type) class SecondaryStructure(csb.core.CollectionContainer): """ Describes the secondary structure of a chain. Provides an index-based access to the secondary structure elements of the chain. @param string: a secondary structure string (e.g. a PSI-PRED output) @type string: str @param conf_string: secondary structure prediction confidence values, if available @type conf_string: str """ def __init__(self, string=None, conf_string=None): super(SecondaryStructure, self).__init__(type=SecondaryStructureElement, start_index=1) self._minstart = None self._maxend = None if string is not None: for motif in SecondaryStructure.parse(string, conf_string): self.append(motif) def __str__(self): return self.to_string() def append(self, element): """ Add a new SecondaryStructureElement. Then sort all elements by their start position. """ super(SecondaryStructure, self).append(element) super(SecondaryStructure, self)._sort() if self._minstart is None or element.start < self._minstart: self._minstart = element.start if self._maxend is None or element.end > self._maxend: self._maxend = element.end @staticmethod def parse(string, conf_string=None): """ Parse secondary structure from DSSP/PSI-PRED output string. @param string: a secondary structure string (e.g. a PSI-PRED output) @type string: str @param conf_string: secondary structure prediction confidence values, if available @type conf_string: str @return: a list of L{SecondaryStructureElement}s. @rtype: list @raise ValueError: if the confidence string is not of the same length """ if not isinstance(string, csb.core.string): raise TypeError(string) string = ''.join(re.split('\s+', string)) if conf_string is not None: conf_string = ''.join(re.split('\s+', conf_string)) if not len(string) == len(conf_string): raise ValueError('The confidence string has unexpected length.') motifs = [ ] if not len(string) > 0: raise ValueError('Empty Secondary Structure string') currel = string[0] start = 0 for i, char in enumerate(string + '.'): if currel != char: try: type = csb.core.Enum.parse(SecStructures, currel) except csb.core.EnumValueError: raise UnknownSecStructureError(currel) confidence = None if conf_string is not None: confidence = list(conf_string[start : i]) confidence = list(map(int, confidence)) motif = SecondaryStructureElement(start + 1, i, type, confidence) motifs.append(motif) currel = char start = i return motifs @property def start(self): """ Start position of the leftmost element @rtype: int """ return self._minstart @property def end(self): """ End position of the rightmost element @rtype: int """ return self._maxend def clone(self): """ @return: a deep copy of the object """ return copy.deepcopy(self) def to_three_state(self): """ Convert to three-state secondary structure (Helix, Strand, Coil). """ for e in self: e.simplify() def to_string(self, chain_length=None): """ Get back the string representation of the secondary structure. @return: a string of secondary structure elements @rtype: str @bug: [CSB 0000003] If conflicting elements are found at a given rank, this position is represented as a coil. """ gap = str(SecStructures.Gap) coil = str(SecStructures.Coil) if chain_length is None: chain_length = max(e.end for e in self) ss = [] for pos in range(1, chain_length + 1): elements = self.at(pos) if len(elements) > 0: if len(set(e.type for e in elements)) > 1: ss.append(coil) # [CSB 0000003] else: ss.append(elements[0].to_string()) else: ss.append(gap) return ''.join(ss) def at(self, rank, type=None): """ @return: all secondary structure elements covering the specifid position @rtype: tuple of L{SecondaryStructureElement}s """ return self.scan(start=rank, end=rank, filter=type, loose=True, cut=True) def scan(self, start, end, filter=None, loose=True, cut=True): """ Get all secondary structure elements within the specified [start, end] region. @param start: the start position of the region, 1-based, inclusive @type start: int @param end: the end position of the region, 1-based, inclusive @type end: int @param filter: return only elements of the specified L{SecStructures} kind @type filter: L{csb.core.EnumItem} @param loose: grab all fully or partially matching elements within the region. if False, return only the elements which strictly reside within the region @type loose: bool @param cut: if an element is partially overlapping with the start..end region, cut its start and/or end to make it fit into the region. If False, return the elements with their real lengths @type cut: bool @return: a list of deep-copied L{SecondaryStructureElement}s, sorted by their start position @rtype: tuple of L{SecondaryStructureElement}s """ matches = [ ] for m in self: if filter and m.type != filter: continue if loose: if start <= m.start <= end or start <= m.end <= end or (m.start <= start and m.end >= end): partmatch = copy.deepcopy(m) if cut: if partmatch.start < start: partmatch.start = start if partmatch.end > end: partmatch.end = end if partmatch.score: partmatch.score = partmatch.score[start : end + 1] matches.append(partmatch) else: if m.start >= start and m.end <= end: matches.append(copy.deepcopy(m)) matches.sort() return tuple(matches) def q3(self, reference, relaxed=True): """ Compute Q3 score. @param reference: reference secondary structure @type reference: L{SecondaryStructure} @param relaxed: if True, treat gaps as coils @type relaxed: bool @return: the percentage of C{reference} residues with identical 3-state secondary structure. @rtype: float """ this = self.clone() this.to_three_state() ref = reference.clone() ref.to_three_state() total = 0 identical = 0 def at(ss, rank): elements = ss.at(rank) if len(elements) == 0: return None elif len(elements) > 1: raise ValueError('Flat secondary structure expected') else: return elements[0] for rank in range(ref.start, ref.end + 1): q = at(this, rank) s = at(ref, rank) if s: if relaxed or s.type != SecStructures.Gap: total += 1 if q: if q.type == s.type: identical += 1 elif relaxed: pair = set([q.type, s.type]) match = set([SecStructures.Gap, SecStructures.Coil]) if pair.issubset(match): identical += 1 if total == 0: return 0.0 else: return identical * 100.0 / total def subregion(self, start, end): """ Same as C{ss.scan(...cut=True)}, but also shift the start-end positions of all motifs and return a L{SecondaryStructure} instance instead of a list. @param start: start position of the subregion, with reference to the chain @type start: int @param end: start position of the subregion, with reference to the chain @type end: int @return: a deep-copy sub-fragment of the original L{SecondaryStructure} @rtype: L{SecondaryStructure} """ sec_struct = SecondaryStructure() for motif in self.scan(start, end, loose=True, cut=True): motif.start = motif.start - start + 1 motif.end = motif.end - start + 1 if motif.score: motif.score = list(motif.score) # this will automatically fix the score indices in the setter sec_struct.append(motif) return sec_struct class TorsionAnglesCollection(csb.core.CollectionContainer): """ Describes a collection of torsion angles. Provides 1-based list-like access. @param items: an initialization list of L{TorsionAngles} @type items: list """ def __init__(self, items=None, start=1): super(TorsionAnglesCollection, self).__init__( items,type=TorsionAngles, start_index=start) def __repr__(self): if len(self) > 0: return "".format(self[self.start_index], self[self.last_index]) else: return "" @property def phi(self): """ List of all phi angles @rtype: list """ return [a.phi for a in self] @property def psi(self): """ List of all psi angles @rtype: list """ return [a.psi for a in self] @property def omega(self): """ List of all omega angles @rtype: list """ return [a.omega for a in self] def update(self, angles): self._update(angles) def rmsd(self, other): """ Calculate the Circular RSMD against another TorsionAnglesCollection. @param other: subject (right-hand-term) @type other: L{TorsionAnglesCollection} @return: RMSD based on torsion angles @rtype: float @raise Broken3DStructureError: on discontinuous torsion angle collections (phi and psi values are still allowed to be absent at the termini) @raise ValueError: on mismatching torsion angles collection lengths """ if len(self) != len(other) or len(self) < 1: raise ValueError('Both collections must be of the same and positive length') length = len(self) query, subject = [], [] for n, (q, s) in enumerate(zip(self, other), start=1): q = q.copy() q.to_radians() s = s.copy() s.to_radians() if q.phi is None or s.phi is None: if n == 1: q.phi = s.phi = 0.0 else: raise Broken3DStructureError('Discontinuous torsion angles collection at {0}'.format(n)) if q.psi is None or s.psi is None: if n == length: q.psi = s.psi = 0.0 else: raise Broken3DStructureError('Discontinuous torsion angles collection at {0}'.format(n)) query.append([q.phi, q.psi]) subject.append([s.phi, s.psi]) return csb.bio.utils.torsion_rmsd(numpy.array(query), numpy.array(subject)) class TorsionAngles(object): """ Describes a collection of phi, psi and omega backbone torsion angles. It is assumed that the supplied values are either None, or fitting into the range of [-180, +180] for AngleUnites.Degrees and [0, 2pi] for Radians. @param phi: phi angle value in C{units} @type phi: float @param psi: psi angle value in C{units} @type psi: float @param omega: omega angle value in C{units} @type omega: float @param units: any of L{AngleUnits}'s enum members @type units: L{csb.core.EnumItem} @raise ValueError: on invalid/unknown units """ def __init__(self, phi, psi, omega, units=AngleUnits.Degrees): try: if isinstance(units, csb.core.string): units = csb.core.Enum.parse(AngleUnits, units, ignore_case=True) else: if units.enum is not AngleUnits: raise TypeError(units) except ValueError: raise ValueError('Unknown angle unit type {0}'.format(units)) self._units = units self._phi = None self._psi = None self._omega = None self.phi = phi self.psi = psi self.omega = omega def __repr__(self): return "".format(self) def __nonzero__(self): return self.__bool__() def __bool__(self): return self.phi is not None \ or self.psi is not None \ or self.omega is not None @property def units(self): """ Current torsion angle units - a member of L{AngleUnits} @rtype: enum item """ return self._units @property def phi(self): return self._phi @phi.setter def phi(self, phi): TorsionAngles.check_angle(phi, self._units) self._phi = phi @property def psi(self): return self._psi @psi.setter def psi(self, psi): TorsionAngles.check_angle(psi, self._units) self._psi = psi @property def omega(self): return self._omega @omega.setter def omega(self, omega): TorsionAngles.check_angle(omega, self._units) self._omega = omega def copy(self): """ @return: a deep copy of C{self} """ return TorsionAngles(self.phi, self.psi, self.omega, self.units) def to_degrees(self): """ Set angle measurement units to degrees. Convert the angles in this TorsionAngles instance to degrees. """ if self._units != AngleUnits.Degrees: phi = TorsionAngles.deg(self._phi) psi = TorsionAngles.deg(self._psi) omega = TorsionAngles.deg(self._omega) # if no ValueError is raised by TorsionAngles.check_angle in TorsionAngles.deg: # (we assign directly to the instance variables to avoid check_angle being invoked again in setters) self._phi, self._psi, self._omega = phi, psi, omega self._units = AngleUnits.Degrees def to_radians(self): """ Set angle measurement units to radians. Convert the angles in this TorsionAngles instance to radians. """ if self._units != AngleUnits.Radians: phi = TorsionAngles.rad(self._phi) psi = TorsionAngles.rad(self._psi) omega = TorsionAngles.rad(self._omega) # if no ValueError is raised by TorsionAngles.check_angle in TorsionAngles.rad: # (we assign directly to the instance variables to avoid check_angle being invoked again in setters) self._phi, self._psi, self._omega = phi, psi, omega self._units = AngleUnits.Radians @staticmethod def check_angle(angle, units): """ Check the value of a torsion angle expressed in the specified units. """ if angle is None: return elif units == AngleUnits.Degrees: if not (-180 <= angle <= 180): raise ValueError('Torsion angle {0} is out of range -180..180'.format(angle)) elif units == AngleUnits.Radians: if not (0 <= angle <= (2 * math.pi)): raise ValueError('Torsion angle {0} is out of range 0..2pi'.format(angle)) else: raise ValueError('Unknown angle unit type {0}'.format(units)) @staticmethod def rad(angle): """ Convert a torsion angle value, expressed in degrees, to radians. Negative angles are converted to their positive counterparts: rad(ang + 360deg). Return the calculated value in the range of [0, 2pi] radians. """ TorsionAngles.check_angle(angle, AngleUnits.Degrees) if angle is not None: if angle < 0: angle += 360. angle = math.radians(angle) return angle @staticmethod def deg(angle): """ Convert a torsion angle value, expressed in radians, to degrees. Negative angles are not accepted, it is assumed that negative torsion angles have been converted to their ang+2pi counterparts beforehand. Return the calculated value in the range of [-180, +180] degrees. """ TorsionAngles.check_angle(angle, AngleUnits.Radians) if angle is not None: if angle > math.pi: angle = -((2. * math.pi) - angle) angle = math.degrees(angle) return angle python-csb-1.2.3+dfsg.orig/csb/bio/__init__.py0000666000000000000000000000006112266476572017632 0ustar rootroot""" Core bioinformatics abstractions and I/O. """python-csb-1.2.3+dfsg.orig/csb/statmech/0000755000000000000000000000000012300362004016524 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/statmech/ensembles.py0000666000000000000000000000707612266476572021124 0ustar rootroot""" Statistical Ensembles """ from csb.numeric import log, exp from abc import ABCMeta, abstractmethod class StatisticalEnsemble(object): __metaclass__ = ABCMeta def __call__(self, raw_energies): return exp(-self.energy(raw_energies)) def log_prob(self, raw_energies): return -self.energy(raw_energies) @abstractmethod def energy(self, raw_energies): """ Transforms the raw energies as if they were observed in this statistical ensemble """ pass def gradient(self, raw_energies): raise NotImplementedError() class BoltzmannEnsemble(StatisticalEnsemble): def __init__(self, beta=1.): self._beta = float(beta) @property def beta(self): """ Inverse temperature """ return self._beta @beta.setter def beta(self, value): value = float(value) if value <= 0.: raise ValueError("Inverse temperature {0} < 0".formate(value)) self._beta = value def energy(self, raw_energies): return raw_energies * self._beta class FermiEnsemble(BoltzmannEnsemble): def __init__(self, beta=1., e_max=0.): super(FermiEnsemble, self).__init__(beta) self._e_max = float(e_max) @property def e_max(self): """ Maximum energy """ return self._e_max @e_max.setter def e_max(self, value): self._e_max = float(value) def energy(self, raw_energies): from numpy import isinf if isinf(self.beta): m = (raw_energies >= self.e_max).astype('f') return - m * log(0.) else: x = 1 + exp(self.beta * (raw_energies - self.e_max)) return log(x) class TsallisEnsemble(StatisticalEnsemble): def __init__(self, q=1., e_min=0.): self._q = q self._e_min = e_min @property def q(self): """ q-analoge of the temperature """ return self._q @q.setter def q(self, value): if value <= 0.: raise ValueError("Inverse temperature {0} < 0".formate(value)) self._q = value @property def e_min(self): """ lower bound of the energy """ return self._e_min @e_min.setter def e_min(self, value): self._e_min = value def energy(self, raw_energies): q = self.q e_min = self.e_min if (q < 1 + 1e-10): return raw_energies * q else: return log(1 + (raw_energies - e_min) * (q - 1)) * q / (q - 1) + e_min class CompositeEnsemble(StatisticalEnsemble): def __init__(self, ensembles=[]): self._ensembles = ensembles @property def ensembles(self): """ Collection of statistical ensembles """ return self._ensembles @ensembles.setter def ensembles(self, value): if not isinstance(value, list): if len(value) > 0: if not isinstance(value[0], StatisticalEnsemble): raise ValueError("Not a list of statistical ensembles") else: self._enesmbles = value else: self._enesmbles = value def energy(self, raw_energies): return sum([self._ensembles[i].energy(raw_energies[i]) for i in range(len(self.ensembles))], 0) def gradient(self, raw_energies): return sum([self._ensembles[i].gradient(raw_energies[i]) for i in range(len(self.ensembles))], 0) python-csb-1.2.3+dfsg.orig/csb/statmech/wham.py0000666000000000000000000001407312266476572020076 0ustar rootroot""" Estimate the free energy and density of states from tempered ensembles using histogram re-weighting. """ import numpy from csb.numeric import log, log_sum_exp from csb.statistics import histogram_nd from abc import abstractmethod, ABCMeta class AbstractWHAM(object): """ Abstract base class """ __metaclass__ = ABCMeta def __init__(self, ensembles, raw_energies, n): self._f = numpy.zeros(len(ensembles)) self._e = raw_energies self._n = n self._L = [] self._log_g = None self._ensembles = ensembles def log_g(self, normalize=True): """ Return the Density of states (DOS). @param normalize: Ensure that the density of states sums to one @rtype: float """ if normalize: return self._log_g - log_sum_exp(self._log_g) else: return self._log_g @property def free_energies(self): """ Free energies """ return self._f def _stop_criterium(self, tol=1e-10): """ general stop criterium; if the relative difference between sequential negative log likelihoods is less than a predefined tolerance @param tol: tolerance @type tol: float @rtype: boolean """ L = self._L return tol is not None and len(L) > 1 and \ abs((L[-2] - L[-1]) / (L[-2] + L[-1])) < tol @abstractmethod def estimate(self, *params): """ Estimate the density of states """ pass @abstractmethod def log_z(self, beta=1., ensembles=None): """ Compute the partition function for an ensemble at inverse temperature beta or for a defined ensemble @param beta: Inverse Temperature @type beta: float or list @param ensembles: List of ensembles for which the partition function should be evaluated @type ensembles: List of ensembles @rtype: float or array """ pass class WHAM(AbstractWHAM): """ Implementation of the original WHAM methods based on histograms. """ def __init__(self, ensembles, raw_energies, n): super(WHAM, self).__init__(ensembles, raw_energies, n) self._ex = None self._h = None def estimate(self, n_bins=100, n_iter=10000, tol=1e-10): self._L = [] h, e = histogram_nd(self._e, nbins=n_bins, normalize=False) self._ex = e = numpy.array(e) self._h = h f = self._f log_h = log(h) log_g = h * 0.0 log_g -= log_sum_exp(log_g) log_n = log(self._n) e_ij = -numpy.squeeze(numpy.array([ensemble.energy(e) for ensemble in self._ensembles])).T for _i in range(n_iter): ## update density of states y = log_sum_exp(numpy.reshape((e_ij - f + log_n).T, (len(f), -1)), 0) log_g = log_h - numpy.reshape(y, log_g.shape) log_g -= log_sum_exp(log_g) ## update free energies f = log_sum_exp(numpy.reshape(e_ij.T + log_g.flatten(), (len(f), -1)).T, 0) self._L.append((self._n * f).sum() - (h * log_g).sum()) self._log_g = log_g self._f = f if self._stop_criterium(tol): break return f, log_g def log_z(self, beta=1., ensembles=None): """ Use trapezoidal rule to evaluate the partition function. """ from numpy import array, multiply, reshape is_float = False if type(beta) == float: beta = reshape(array(beta), (-1,)) is_float = True x = self._ex[0, 1:] - self._ex[0, :-1] y = self._ex[0] for i in range(1, self._ex.shape[0]): x = multiply.outer(x, self._ex[i, 1:] - self._ex[i, :-1]) y = multiply.outer(y, self._ex[i]) y = -multiply.outer(beta, y) + self._log_g y = reshape(array([y.T[1:], y.T[:-1]]), (2, -1)) y = log_sum_exp(y, 0) - log(2) y = reshape(y, (-1, len(beta))).T + log(x) log_z = log_sum_exp(y.T, 0) if is_float: return float(log_z) else: return log_z class NonparametricWHAM(AbstractWHAM): """ Implementation of the nonparametric WHAM outlined in Habeck 2012, in which histograms are reduced to delta peaks, this allows to use energies samples at different orders of magnitude, improving the accuracy of the DOS estimates. """ def estimate(self, n_iter=10000, tol=1e-10): e_ij = numpy.array([ensemble.energy(self._e) for ensemble in self._ensembles]).T f = self._f log_n = log(self._n) self._L = [] for _i in range(n_iter): ## update density of states log_g = -log_sum_exp((-e_ij - f + log_n).T, 0) log_g -= log_sum_exp(log_g) ## update free energies f = log_sum_exp((-e_ij.T + log_g).T, 0) self._L.append((self._n * f).sum() - log_g.sum()) self._f = f self._log_g = log_g if self._stop_criterium(tol): break return f, log_g def log_g(self, normalize=True): e_ij = numpy.array([ensemble.energy(self._e) for ensemble in self._ensembles]).T log_g = -log_sum_exp((-e_ij - self._f + log(self._n)).T, 0) if normalize: log_g -= log_sum_exp(log_g) return log_g def log_z(self, beta=1., ensembles=None): from numpy import multiply if ensembles is not None: e_ij_prime = numpy.array([ensemble.energy(self._e) for ensemble in ensembles]) else: e_ij_prime = multiply.outer(beta, self._e) log_z = log_sum_exp((-e_ij_prime + self.log_g()).T, 0) return log_z python-csb-1.2.3+dfsg.orig/csb/statmech/__init__.py0000666000000000000000000000005212266476572020671 0ustar rootroot""" Methods for statistical mechanics """ python-csb-1.2.3+dfsg.orig/csb/io/0000755000000000000000000000000012300362004015323 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/io/plots.py0000666000000000000000000004554712266476572017114 0ustar rootroot""" Plotting facilities, based on Python's MPL library. The L{Chart} object is a facade which provides intuitive access to MPL's plotting objects. The following examples show a typical use of L{Chart}: 1. Instantiation >>> chart = Chart() # a chart with a single plot >>> chart = Chart(rows=2, columns=2) # a chart with 2x2=4 plots 2. Accessing plots (equivalent to MPL's subplots) >>> chart.plots[0] # first plot (at row=0, column=0) Plot (matplotlib.axes.AxesSubplot) >>> chart.plots[0, 1] Plot (matplotlib.axes.AxesSubplot) # plot at row=0, column=1 3. Plotting >>> chart.plots[0].hist(...) >>> chart.plots[0].set_title('T') >>> chart.plots[1].scatter(...) >>> chart.plots[1].set_xlabel('X') 4. Using the GUI >>> chart.show() >>> chart.hide() 5. Saving as image >>> chart.save(filename, format=chart.formats.PDF) If using the GUI, do not forget to dispose the chart at the end: >>> chart.dispose() or simply use the chart in a context manager: >>> with Chart() as chart: chart... """ import time import csb.core from abc import ABCMeta, abstractmethod from threading import Thread, Event from matplotlib.figure import Figure from matplotlib.backends.backend_agg import FigureCanvasAgg class Backend(Thread): """ Abstract class defining the behavior of all Chart GUI backends. Each backend is a 'daemon' that runs in a new thread and handles all GUI requests from any L{Chart} instance. A backend service must behave as a singleton - only one service of a given kind may exist at a given point in time. L{Chart} clients will request GUI operations on specific figures, the Backend therefore must keep track of all windows opened, as well as the figure-to-window mapping. """ __metaclass__ = ABCMeta _instances = {} @staticmethod def get(backend, started=True): """ Backend factory, ensures one instance per subclass. @param backend: one of the L{Backend} subclasses @type backend: type @param started: if True, ensure that the service is running @type started: bool @return: an instance of the backend. The returned service instance may need to be started. @rtype: L{Backend} """ if not issubclass(backend, Backend): raise TypeError(backend) if backend in Backend._instances: instance = Backend._instances[backend] else: instance = backend() if started and not instance.started: instance.start() return instance @staticmethod def query(backend): """ @param backend: one of the L{Backend} subclasses @type backend: type @return: True if a service of type C{backend} is running @rtype: bool """ if not issubclass(backend, Backend): raise TypeError(backend) if backend in Backend._instances: instance = Backend._instances[backend] return instance.started else: return False def __init__(self): name = self.__class__ if name in Backend._instances: raise RuntimeError('Backend {0} has already been initialized'.format(name)) else: Backend._instances[name] = self super(Backend, self).__init__() self._figures = {} self._started = Event() self._running = Event() self.setDaemon(True) @property def started(self): """ True if the service had been started @rtype: bool """ return self._started.isSet() @property def running(self): """ True if the service had been started and is currently running @rtype: bool """ return self._running.isSet() @abstractmethod def _initapp(self): """ Create an instance of the GUI application. """ pass @abstractmethod def _mainloop(self): """ Enter the GUI main loop. """ pass @abstractmethod def _exit(self): """ Delete all frames, exit the GUI main loop and perform any cleanup needed in order to unblock the thread that started the main loop. """ pass @abstractmethod def _add(self, figure): """ Handle an 'Add new figure' event """ pass @abstractmethod def _show(self, figure): """ Handle a 'Show existing figure' event """ pass @abstractmethod def _resize(self, figure): """ Handle a 'Resize existing figure' event """ pass @abstractmethod def _hide(self, figure): """ Handle a 'Hide existing figure' event """ pass @abstractmethod def _destroy(self, figure): """ Handle a 'Delete existing figure' event """ pass @abstractmethod def _invoke(self, callable, *args): """ Pass a GUI message: invoke C{callable} in a thread-safe way """ pass def invoke(self, callable, *args): """ Invoke an asynchronous GUI operation (in a thread-safe way) """ if not self._running.isSet(): raise RuntimeError('The backend service is not running') else: self._invoke(callable, *args) def add(self, figure): """ Add a new figure. """ self.invoke(self._add, figure) def show(self, figure): """ Show existing figure. """ self.invoke(self._show, figure) def resize(self, figure): """ Resize existing figure. """ self.invoke(self._resize, figure) def hide(self, figure): """ Hide existing figure. """ self.invoke(self._hide, figure) def destroy(self, figure, wait=False): """ Destroy existing figure. If C{wait} is True, make sure the asynchronous figure deletion is complete before returning from the method. """ has_figure = (figure in self._figures) self.invoke(self._destroy, figure) if has_figure and wait: while figure in self._figures: pass def start(self): """ Start the Backend service. This method can be called only once. """ try: super(Backend, self).start() while not self._running.isSet(): time.sleep(0.05) except BaseException: raise RuntimeError("Failed to start the backend service") def run(self): """ Main service method, automatically called by C{start}. """ self._started.set() self._initapp() self._running.set() self._mainloop() self._running.clear() self._started.clear() def stop(self): """ Stop the Backend service. The Backend object can be safely disposed afterwards. """ self._exit() self._figures = {} self.join() self._running.clear() self._started.clear() del Backend._instances[self.__class__] def client_disposed(self, client): """ Fired when a client is being deleted. Will stop the service if no active clients are remaining. """ if self._figures is None or len(self._figures) == 0: self.stop() def __del__(self): if self._started.isSet(): self.stop() class WxBackendImpl(Backend): """ WxPython L{Backend} implementor. @note: not meant to be instantiated directly, use L{Backend.get} instead. """ _wxapp = None def __init__(self): import wx from matplotlib.backends.backend_wx import FigureFrameWx self._wx = wx self._FigureFrameWx = FigureFrameWx super(WxBackendImpl, self).__init__() @property def _app(self): if WxBackendImpl._wxapp is None: WxBackendImpl._wxapp = self._wx.PySimpleApp() return WxBackendImpl._wxapp def _initapp(self): dummy = self._app frame = self._wx.Frame(None) frame.Show() frame.Hide() def _mainloop(self): self._app.MainLoop() def _add(self, figure): wx = self._wx FigureFrameWx = self._FigureFrameWx if figure not in self._figures: frame = FigureFrameWx(figure._figure_number, figure) frame.Show() frame.Bind(wx.EVT_ACTIVATE, lambda e: e.GetEventObject().Layout()) frame.Bind(wx.EVT_CLOSE, lambda e: self.invoke(self._hide, figure)) self._figures[figure] = frame def _show(self, figure): if figure not in self._figures: self._add(figure) self._figures[figure].Show() def _resize(self, figure): if figure in self._figures: frame = self._figures[figure] w = figure.get_figwidth() * figure.get_dpi() h = figure.get_figheight() * figure.get_dpi() size = self._wx.Size(w, h) frame.canvas.SetInitialSize(size) frame.GetSizer().Fit(frame) def _hide(self, figure): if figure in self._figures: self._figures[figure].Hide() def _destroy(self, figure): if figure in self._figures: frame = self._figures[figure] if not frame.IsBeingDeleted(): frame.Destroy() del self._figures[figure] def _invoke(self, callable, *args): wx = self._wx wx.CallAfter(callable, *args) def _exit(self): for frame in self._figures.values(): if not frame.IsBeingDeleted(): frame.Destroy() self._app.Exit() class Backends(object): """ Enumeration of chart backends. """ WX_WIDGETS = WxBackendImpl class PlotsCollection(object): """ A list-like collection of all plots in the chart (0-based). """ def __init__(self, figure, rows=1, columns=1): assert rows >= 1 and columns >= 1 self._plots = [] self._figure = figure self._rows = int(rows) self._columns = int(columns) for dummy in range(self._rows * self._columns): self._plots.append(None) @property def _active_plots(self): return [p for p in self._plots if p is not None] def _add(self, index=1): assert 0 <= index < len(self._plots) plot = self._figure.add_subplot(self._rows, self._columns, index + 1) self._plots[index] = plot return plot def __getitem__(self, location): if isinstance(location, tuple): row, col = location i = row * self._columns + col else: i = int(location) if not (0 <= i < len(self._plots)): raise IndexError("No such plot: {0}".format(location)) if self._plots[i] is None: return self._add(i) else: return self._plots[i] def __len__(self): return len(self._active_plots) def __iter__(self): return iter(self._active_plots) class Chart(object): """ Simple and clean facade to Matplotlib's plotting API. A chart instance abstracts a plotting device, on which one or multiple related plots can be drawn. Charts can be exported as images, or visualized interactively. Each chart instance will always open in its own GUI window, and this window will never block the execution of the rest of the program, or interfere with other L{Chart}s. The GUI can be safely opened in the background and closed infinite number of times, as long as the client program is still running. By default, a chart contains a single plot: >>> chart.plot matplotlib.axes.AxesSubplot >>> chart.plot.hist(...) If C{rows} and C{columns} are defined, the chart will contain C{rows} x C{columns} number of plots (equivalent to MPL's sub-plots). Each plot can be assessed by its index: >>> chart.plots[0] first plot or by its position in the grid: >>> chart.plots[0, 1] plot at row=0, column=1 @param number: chart number; by default this a L{Chart.AUTONUMBER} @type number: int or None @param title: chart master title @type title: str @param rows: number of rows in the chart window @type rows: int @param columns: number of columns in the chart window @type columns: int @note: additional arguments are passed directly to Matplotlib's Figure constructor. """ AUTONUMBER = None _serial = 0 def __init__(self, number=None, title='', rows=1, columns=1, backend=Backends.WX_WIDGETS, *fa, **fk): if number == Chart.AUTONUMBER: Chart._serial += 1 number = Chart._serial if rows < 1: rows = 1 if columns < 1: columns = 1 self._rows = int(rows) self._columns = int(columns) self._number = int(number) self._title = str(title) self._figure = Figure(*fa, **fk) self._figure._figure_number = self._number self._figure.suptitle(self._title) self._beclass = backend self._hasgui = False self._plots = PlotsCollection(self._figure, self._rows, self._columns) self._canvas = FigureCanvasAgg(self._figure) formats = [ (f.upper(), f) for f in self._canvas.get_supported_filetypes() ] self._formats = csb.core.Enum.create('OutputFormats', **dict(formats)) def __getitem__(self, i): if i in self._plots: return self._plots[i] else: raise KeyError('No such plot number: {0}'.format(i)) def __enter__(self): return self def __exit__(self, *a, **k): self.dispose() @property def _backend(self): return Backend.get(self._beclass, started=True) @property def _backend_started(self): return Backend.query(self._beclass) @property def title(self): """ Chart title @rtype: str """ return self._title @property def number(self): """ Chart number @rtype: int """ return self._number @property def plots(self): """ Index-based access to the plots in this chart @rtype: L{PlotsCollection} """ return self._plots @property def plot(self): """ First plot @rtype: matplotlib.AxesSubplot """ return self._plots[0] @property def rows(self): """ Number of rows in this chart @rtype: int """ return self._rows @property def columns(self): """ Number of columns in this chart @rtype: int """ return self._columns @property def width(self): """ Chart's width in inches @rtype: int """ return self._figure.get_figwidth() @width.setter def width(self, inches): self._figure.set_figwidth(inches) if self._backend_started: self._backend.resize(self._figure) @property def height(self): """ Chart's height in inches @rtype: int """ return self._figure.get_figheight() @height.setter def height(self, inches): self._figure.set_figheight(inches) if self._backend_started: self._backend.resize(self._figure) @property def dpi(self): """ Chart's DPI @rtype: int """ return self._figure.get_dpi() @dpi.setter def dpi(self, dpi): self._figure.set_dpi(dpi) self._backend.resize(self._figure) @property def formats(self): """ Supported output file formats @rtype: L{csb.core.enum} """ return self._formats def show(self): """ Show the GUI window (non-blocking). """ if not self._hasgui: self._backend.add(self._figure) self._hasgui = True self._backend.show(self._figure) def hide(self): """ Hide (but do not dispose) the GUI window. """ self._backend.hide(self._figure) def dispose(self): """ Dispose the GUI interface. Must be called at the end if any chart.show() calls have been made. Automatically called if using the chart in context manager ("with" statement). @note: Failing to call this method if show() has been called at least once may cause backend-related errors. """ if self._backend_started: service = self._backend if service and service.running: service.destroy(self._figure, wait=True) service.client_disposed(self) def save(self, file, format='png', crop=False, dpi=None, *a, **k): """ Save all plots to an image. @param file: destination file name @type file: str @param format: output image format; see C{chart.formats} for enumeration @type format: str or L{csb.core.EnumItem} @param crop: if True, crop the image (equivalent to MPL's bbox=tight) @type crop: bool @note: additional arguments are passed directly to MPL's savefig method """ if 'bbox_inches' in k: bbox = k['bbox_inches'] del k['bbox_inches'] else: if crop: bbox = 'tight' else: bbox = None self._canvas.print_figure(file, format=str(format), bbox_inches=bbox, dpi=dpi, *a, **k) python-csb-1.2.3+dfsg.orig/csb/io/tsv.py0000666000000000000000000010122012266476572016544 0ustar rootroot""" Read, query and update textual tables via flexible SQL interface. L{Table}s can be created and populated with data from scratch, built from TSV files, 2D lists or other tables. Once the data is loaded in memory, each storage operation on the table object is delegated via bridge to an SQL storage backend (by default this is SQLite). However the table uses the backend only as a temp storage to ensure maximum portability of the data. Tables can be stored persistently as text (TSV) files and then loaded back in memory when needed. These Tables can be queried and updated in a vast number of ways; each query returns a new L{Table}: 1. Using slice expressions. The general form of a slice expression is C{[rows, columns]}, where C{rows} can be: - a row index, 0-based, e.g. C{5} - a tuple of row indices, e.g. C{(1, 3, 6)} - a standard Python slice, e.g. C{1:3} or C{:5} or C{:} - omitted (means: all rows) and C{columns} can be: - a column index, 0-based, e.g. C{5} - a tuple of columns indices, 0-based - a column name, e.g. C{'TmScore'} - a tuple of column names, e.g. C{('ID', 'TmScore')} - a standard Python slice using column indices - a slice using column names, e.g. C{'ID':'TM'} or C{:'TM'} or C{:} - omitted (means: all columns) 2. Using query expressions, for example: >>> table.where('ID').between(1, 5).select('TmScore', 'RMSD') Table ('TmScore', 'RMSD') >>> table.where('ID').between(1, 5).update('RMSD', 0.2) Table (the same table) 3. With SQL queries: >>> t.query(r'''SELECT ColumnB * ColumnA AS ComputedValue FROM {0.name} WHERE ColumnC IN ({1}, {1})'''.format(t, Predicate.PH), [12, 55]) iterable The data contained in a Table can be extracted in several ways: - if you need a single (scalar) value -- with the C{table[row, column]} indexing expression or with the dedicated C{table.scalar(row, column)} method. - by treating the table as an iterator; each cycle will then yield a L{DataRow} object - with text (TSV) serialization: simply call C{table.dump(file)}. See L{Table} for full API details. """ try: import __builtin__ as builtins except ImportError: import builtins import os import csb.io import csb.core from abc import ABCMeta, abstractmethod, abstractproperty class RepositoryImp(object): """ Abstract SQL backend interface. Defines a number of platform-specific operations, that each concrete backend implementor must provide. """ __metaclass__ = ABCMeta def __init__(self, tablename): self._table = tablename @abstractproperty def pk(self): pass @property def table(self): """ Table name @rtype: str """ return self._table def query(self, sql, params=None): """ Execute a native SQL query against the backend, as-is. @param sql: SQL query @type sql: str @param params: query bound parameters, if any @type params: tuple @return: data reader (2D iterable) """ raise NotImplementedError() @abstractmethod def count(self): """ Count the number of rows in the table. @rtype: int """ pass @abstractmethod def execute(self, expression): """ Perform a select operation given L{expression}. @type expression: L{Expression} @return: data reader (2D iterable) """ pass @abstractmethod def update(self, expression): """ Perform an update operation given L{expression}. @type expression: L{Expression} @return: void """ pass @abstractmethod def insert(self, row): """ Insert a new tuple in the table. @type row: tuple @return: void """ pass @abstractmethod def create(self, metadata): """ Create a table given L{metadata}. @type metadata: tuple of L{ColumnInfo} @return: void """ pass @abstractmethod def close(self): """ Perform cleanup (e.g. close connections). """ pass class InvalidColumnError(KeyError): pass class UnsupportedTypeError(ValueError): pass class SQLiteRepository(RepositoryImp): """ SQLite-based concrete repository implementor. This is the default L{Table} backend. """ PK = 'ROWID' TYPES = { int: 'BIGINT', float: 'REAL', str: 'VARCHAR' } class ChunkedReader(object): SIZE = 10000 def __init__(self, cursor): self._cursor = cursor def __iter__(self): try: while True: rows = self._cursor.fetchmany(self.SIZE) if not rows: break else: for row in rows: yield row finally: self._cursor.close() def __init__(self, tablename): import sqlite3 self._conn = sqlite3.connect(':memory:') self._pk = SQLiteRepository.PK super(SQLiteRepository, self).__init__(tablename) @property def pk(self): return self._pk def _cursor(self, sql, params=None): sql = sql.replace(Predicate.PH, '?') if not params: params = [] return self._conn.execute(sql, params) def query(self, sql, params=None): return self._cursor(sql, params).fetchall() def count(self): query = 'SELECT COUNT(*)\nFROM {0}\n'.format(self.table) return self._cursor(query).fetchone()[0] def execute(self, exp): query = 'SELECT {0}\nFROM {1}\n'.format(', '.join(exp.select), self.table) if exp.where: predicate = str(exp.predicate).replace(Predicate.PH, '?') query += 'WHERE {0} {1}\n'.format(exp.where, predicate) query += 'ORDER BY {0} ASC\n'.format(self.pk) cursor = self._cursor(query, exp.params) return SQLiteRepository.ChunkedReader(cursor) def update(self, exp): params = [exp.data] query = 'UPDATE {0}\n SET {1} = ?\n'.format(self.table, exp.select[0]) if exp.where: predicate = str(exp.predicate).replace(Predicate.PH, '?') query += 'WHERE {0} {1}\n'.format(exp.where, predicate) if exp.params: params.extend(list(exp.params)) return self.query(query, params) def insert(self, row): row = list(row) params = ','.join(['?' for dummy in row]) query = 'INSERT INTO {0} VALUES({1})'.format(self.table, params) self.query(query, row) def create(self, metadata): cols = [] for ci in metadata: type = self._gettype(ci.type) cols.append('{0} {1}'.format(ci.name, type)) statement = 'CREATE TABLE {0} (\n {1}\n);'.format(self.table, ',\n '.join(cols)) self._conn.execute(statement) def _gettype(self, type): try: return SQLiteRepository.TYPES[type] except KeyError: raise UnsupportedTypeError(type) def close(self): try: return self._conn.close() except: pass class ColumnInfo(object): """ Holder object for column metadata. @param name: column name @type name: str @param type: column data type (Python) @type type: type """ def __init__(self, name, type): self._name = name self._type = type @property def name(self): """ Colulmn name @rtype: str """ return self._name @property def type(self): """ Python data type @rtype: class """ return self._type def __str__(self): return '{0.name}:{0.type.__name__}'.format(self) def copy(self): """ @return: a deep copy of C{self} """ return ColumnInfo(self.name, self.type) class DataRow(object): """ Represents a table data row. This is basically what a table iterator yields for each row in a table. Provides both index (position) and column name-based access to the data. """ def __init__(self, columns, number, row): self._number = number self._row = tuple(row) self._columns = {} for i, c in enumerate(columns): self._columns[c] = i assert len(self._columns) == len(self._row) def __iter__(self): return iter(self._row) def __getitem__(self, i): if isinstance(i, csb.core.string): return self._row[self._columns[i]] else: return self._row[i] def __len__(self): return len(self._row) def __repr__(self): return '{0}: {1}'.format(self.__class__.__name__, repr(self._row)) def __str__(self): return self.dump() def dump(self, delimiter='\t'): """ Dump the row as a string. @param delimiter: column separator (defaults to tab) @type delimiter: str """ return delimiter.join(map(Table._isnull, self._row)) @property def columns(self): """ Available column names @rtype: tuple """ c = dict((self._columns[cn], cn) for cn in self._columns) return tuple(c[i] for i in sorted(c)) @property def number(self): """ Row number @rtype: int """ return self._number class Table(object): """ Build and query a TSV Table. See the documentation of L{csb.io.tsv} for details and examples. @param definition: column definition string: C{ColA:typeA colB:typeB ...}, where C{ColN} is a column name and C{typeN} is one of the base Python data types: str, int, long, float. Alternatively, the table definition may be specified directly as a list of metadata objects. @type definition: str, tuple of L{ColumnInfo} @param name: name of the table on the SQL backend. Useful when you need to execute native SQL queries against the table. @type name: str @param backend: table backend storage engine. This must be a proper L{RepositoryImp} bridge implementor. @type backend: type (reference to a L{RepositoryImp} subclass) @raise UnsupportedTypeError: when an unsupported type is used in the table C{definition} @raise ValueError: if the C{definition} is not valid """ """ Table header string, used when saving and restoring TSV files. """ HEADER = '# @TSV ' NULL = '' def __init__(self, definition, name='TSV', backend=SQLiteRepository): if not issubclass(backend, RepositoryImp): raise TypeError('The Table Backend must be a Repository Implementor') self._name = name self._backend = backend self._imp = backend(name) self._metadata = [] try: if isinstance(definition[0], ColumnInfo): self._metadata = [ c.copy() for c in definition ] else: if isinstance(definition, csb.core.string): definition = [ (d.split(':')[0], getattr(builtins, d.split(':')[1])) for d in definition.split() ] self._metadata = [ ColumnInfo(c[0], c[1]) for c in definition ] if len(self._metadata) < 1: raise ValueError() except UnsupportedTypeError: raise except (TypeError, IndexError, ValueError, NameError, AttributeError): raise ValueError('Invalid table definition') self._imp.create(self._metadata) @staticmethod def from_tsv(tsv, definition=None, delimiter='\t', skip=0, name='TSV', backend=SQLiteRepository): """ Table factory: build a L{Table} from a TSV file. @param tsv: TSV path and filename. This can be either a conventional TSV/CSV file, or a file created with C{table.dump(tsv)} @type tsv: str @param definition: table column definition (see L{Table}). If defined, this parameter will determine the structure of the table. Otherwise, the table definition will be extracted from the TSV header. If the file contains no TSV header, this parameter is mandatory. @type definition: str, tuple of L{ColumnInfo} @param delimiter: column separator used in the file @type delimiter: str @param skip: skip the first N number of rows (the header can still be extracted from those however) @type skip: int @rtype: L{Table} @raise ValueError: if neither a table C{definition} is provided, nor the C{tsv} file has a header line """ if not definition: with open(tsv) as tsvfile: for line in tsvfile: if line.startswith(Table.HEADER): definition = line[ len(Table.HEADER) : ] if not definition: raise ValueError('No header definition found') table = Table(definition, name=name, backend=backend) with open(tsv) as tsvfile: for i, line in enumerate(tsvfile, start=1): if (skip and i <= skip) or line.startswith(Table.HEADER): continue data = line.rstrip(os.linesep).split(delimiter) table.insert(data) return table @staticmethod def from_iterable(iterable, definition, name='TSV', backend=SQLiteRepository): """ Table factory: build a L{Table} from a 2D iterable/data reader. @param iterable: data container @type iterable: iterable (2D) @param definition: table column definition (see L{Table}). @type definition: str, tuple of L{ColumnInfo} @rtype: L{Table} """ table = Table(definition, name=name, backend=backend) for row in iterable: table.insert(list(row)) return table @staticmethod def from_table(table, data=False, name='TSV', backend=SQLiteRepository): """ Table factory: build a L{Table} with the definition of another L{Table}. @param table: template table @type table: L{Table} @param data: if True, also copy the data from the source C{table} @type data: bool @rtype: L{Table} """ if data: return Table.from_iterable(table, table._metadata, name=name, backend=backend) else: return Table(table._metadata, name=name, backend=backend) @staticmethod def _isnull(value): if value is None or str(value) == "": return Table.NULL else: return str(value) def _convert(self, row): if len(row) != len(self._metadata): raise ValueError("{0} columns expected, got {1}".format( len(self._metadata), len(row))) data = [] for value, ci in zip(row, self._metadata): if value == Table.NULL: data.append(None) elif isinstance(value, csb.core.string): data.append(ci.type(value)) else: data.append(value) return data def __del__(self): self._imp.close() def __len__(self): return self._imp.count() def __iter__(self): rn = 0 exp = Expression(self.columns) for row in self._imp.execute(exp): rn += 1 yield DataRow(self.columns, rn, row) def __array__(self): import numpy return numpy.array([ tuple(row) for row in self ]) def __getstate__(self): temp = csb.io.MemoryStream() self.dump(temp) return temp.getvalue() def __setstate__(self, state): with csb.io.TempFile() as temp: temp.write(state) temp.flush() clone = Table.from_tsv(temp.name) self.__init__(definition=clone._metadata, name=clone.name, backend=clone._backend) for row in clone: self.insert(row) def __setitem__(self, i, value): exp = self._interpret(i) if len(exp.select) != 1: raise NotImplementedError('single-column expression expected') if csb.core.iterable(value): raise NotImplementedError("single-value assignment expected") exp.data = value self._update(exp) def __getitem__(self, i): exp = self._interpret(i) if exp.scalar: return self.scalar(i[0], exp.select[0]) else: return self._execute(exp) def _interpret(self, i): """ Parse a table slice and convert it into an L{Expression}. @rtype: L{Expression} """ if not csb.core.iterable(i): i = [i, slice(None, None)] else: i = list(i) if len(i) not in (1, 2): raise ValueError('Tables are only 2 dimensional') if len(i) == 1: i.append(slice(None, None)) exp = Expression(self.columns) columns = self._getcols(i[1]) if len(columns) < 1: raise ValueError('Column slices must return at least one column') exp.select = columns exp.where = self.pk if isinstance(i[0], int): self._checkrow(i[0]) if len(columns) == 1 and isinstance(i[1], (int, csb.core.string)): exp.scalar = True exp.predicate = Equals(i[0] + 1) elif csb.core.iterable(i[0]): params = list(i[0]) self._checkrow(params) params = list(map(lambda x: x + 1, params)) exp.predicate = In(params) elif isinstance(i[0], slice): sl = i[0] if sl.step is not None: raise NotImplementedError('Row slice steps are not supported') if sl == slice(None, None): exp.where = None elif sl.start is None: self._checkrow(sl.stop) exp.predicate = Lower(sl.stop + 1) elif sl.stop is None: self._checkrow(sl.start) exp.predicate = GreaterOrEquals(sl.start + 1) else: self._checkrow([sl.start, sl.stop]) exp.predicate = Between(sl.start + 1, sl.stop) else: raise TypeError("Can't handle row slice expression: {0}".format(i[0])) return exp def _checkrow(self, i): if isinstance(i, int): if i < 0: raise NotImplementedError('Negative row indices are not supported') elif csb.core.iterable(i): for j in i: self._checkrow(j) else: raise TypeError(i) def _getcols(self, spec, ifnull=None): columns = list(self.columns) if spec is None and ifnull is not None: return [ifnull] elif isinstance(spec, int): try: return [columns[spec]] except: raise IndexError('Column {0} out of range'.format(spec)) elif isinstance(spec, csb.core.string): if spec in columns: return [spec] else: raise InvalidColumnError(spec) elif isinstance(spec, slice): start = self._getcols(spec.start, columns[0]) start = columns.index(start[0]) end = self._getcols(spec.stop, columns[-1]) end = columns.index(end[0]) if spec.stop is None: end += 1 return [columns[i] for i in range(start, end, spec.step or 1)] elif csb.core.iterable(spec): return [self._getcols(i)[0] for i in spec] else: raise TypeError("Can't handle column slice expression: {0}".format(spec)) @property def name(self): """ Table name @rtype: str """ return self._name @property def columns(self): """ All column names @rtype: tuple """ return tuple(i.name for i in self._metadata) @property def pk(self): return self._imp.pk def dump(self, file): """ Dump the table in a file. @param file: destination stream or filename @type file: file (stream) or str (filename) """ with csb.io.EntryWriter(file, close=False) as out: definition = map(str, self._metadata) out.write(Table.HEADER) out.writeall(definition, delimiter=' ') out.write(csb.io.NEWLINE) for row in self: out.writeline(row.dump(delimiter='\t')) def query(self, sql, params=None): """ Execute a native SQL query against the storage engine. @param sql: SQL query text. May contain parameter binding placeholders (see L{Predicate.PH}). The SQL dialect of the query depends on the SQL C{backend} being used by the table. @return: native data reader @rtype: iterable (2D) """ return self._imp.query(sql, params) def insert(self, row): """ Insert a new row in the table. @param row: a tuple of the appropriate length @type row: tuple """ data = self._convert(row) self._imp.insert(data) def _project(self, columns): metadata = dict((c.name, c) for c in self._metadata) try: return [metadata[cn].copy() for cn in columns] except KeyError as ke: raise InvalidColumnError(ke.message) except: raise def _execute(self, exp): newdef = self._project(exp.select) reader = self._imp.execute(exp) return Table.from_iterable(reader, newdef, name=self.name, backend=self._backend) def _update(self, exp): if exp.select[0] not in self.columns: raise InvalidColumnError(exp.select[0]) self._imp.update(exp) return self def where(self, column): """ @param column: column name @type column: str @raise InvalidColumnError: when an invalid column is requested """ exp = Expression(self.columns) return Where(self, exp, column) def select(self, *columns): """ @return: a new L{Table} @param columns: column names; defaults to all columns @type columns: str, tuple of str @raise InvalidColumnError: when an invalid column is requested """ columns = Expression.array(columns) exp = Expression(self.columns) exp.select = columns return self._execute(exp) def update(self, column, value): """ Update C{column} for all rows in the table. @param column: column to update (name) @type column: str @param value: new column value @raise InvalidColumnError: when an invalid column is referenced """ exp = Expression(self.columns) exp.select = [column] exp.data = value return self._update(exp) def scalar(self, row=None, column=None): """ @return: a scalar value at the specified row and column. @param row: row index; if not specified - take the first row @type row: int @param column: column name; if not specified - take the first @type column: str @raise IndexError: when an invalid row is requested @raise InvalidColumnError: when an invalid column is requested """ if row is None: row = 0 row += 1 if column is None: column = self.columns[0] elif column not in self.columns: raise InvalidColumnError(column) exp = Expression(self.columns) exp.select = [column] exp.where = self.pk exp.predicate = Equals([row]) reader = list(self._imp.execute(exp)) if len(reader) > 0: return reader[0][0] else: raise IndexError() def column(self, column): """ @return: a list all values in the specified column @param column: column to fetch @type column: str """ if column not in self.columns: raise InvalidColumnError(column) return [ row[column] for row in self ] class Expression(object): """ Metadata container: represents a table select or update expression. """ def __init__(self, columns): self._table = None self._columns = [] self._columns = list(columns) self._select = [] self._where = None self._predicate = None self._data = None self._scalar = False self.select = '*' @staticmethod def array(args): if len(args) == 1 and csb.core.iterable(args[0]): args = args[0] return list(args) @property def all(self): return tuple(self._columns) @property def params(self): if self.where and self.predicate: return self.predicate.params else: return None @property def select(self): return self._select @select.setter def select(self, value): self._select = [] if not value: self._select = list(self.all) else: if not csb.core.iterable(value): value = [value] for i in value: if i == '*': self._select.extend(self.all) else: if i not in self._columns: raise InvalidColumnError(i) self._select.append(i) @property def where(self): return self._where @where.setter def where(self, value): if not value: self._where = None self._predicate = None else: self._where = value @property def predicate(self): return self._predicate @predicate.setter def predicate(self, value): if not value: self._where = None self._predicate = None else: self._predicate = value @property def data(self): return self._data @data.setter def data(self, value): self._data = value @property def scalar(self): return self._scalar @scalar.setter def scalar(self, value): self._scalar = value class Step(object): def __init__(self, table, expression): self._table = table self._expression = expression @property def table(self): return self._table @property def expression(self): return self._expression class Where(Step): def __init__(self, table, expression, column): if column not in table.columns and column != table.pk: raise InvalidColumnError(column) expression.where = column super(Where, self).__init__(table, expression) def in_(self, *values): return Operator(self.table, self.expression, In(values)) def notin(self, *values): return Operator(self.table, self.expression, NotIn(values)) def between(self, start, end): return Operator(self.table, self.expression, Between(start, end)) def equals(self, value): return Operator(self.table, self.expression, Equals(value)) def notequals(self, value): return Operator(self.table, self.expression, NotEquals(value)) def greater(self, value): return Operator(self.table, self.expression, Greater(value)) def lower(self, value): return Operator(self.table, self.expression, Lower(value)) class Operator(Step): def __init__(self, table, expression, predicate): expression.predicate = predicate super(Operator, self).__init__(table, expression) def select(self, *columns): """ @return: a new L{Table} @param columns: column names; defaults to all columns @type columns: str, tuple of str @raise InvalidColumnError: when an invalid column is requested """ exp = self.expression exp.select = columns return self.table._execute(exp) def update(self, column, value): """ Update C{column} for all rows in the table. @param column: column to update (name) @type column: str @param value: new column value @raise InvalidColumnError: when an invalid column is referenced """ exp = self.expression exp.select = [column] exp.data = value return self.table._update(exp) class Predicate(object): __metaclass__ = ABCMeta PH = '?' def __init__(self, params): self._params = [] if not csb.core.iterable(params): params = [params] for p in params: if csb.core.iterable(p): self._params.extend(p) else: self._params.append(p) self._validate() @property def params(self): return tuple(self._params) def _validate(self): if len(self._params) < 1: raise ValueError('{0} predicate with no params'.format(self.__class__.__name__)) @abstractproperty def sql(self): pass def __str__(self): return self.sql class In(Predicate): @property def sql(self): p = [Predicate.PH for dummy in self.params] return 'IN ({0})'.format(', '.join(p)) class NotIn(Predicate): @property def sql(self): p = [Predicate.PH for dummy in self.params] return 'NOT IN ({0})'.format(', '.join(p)) class Equals(Predicate): @property def sql(self): return '= {0}'.format(Predicate.PH) class NotEquals(Predicate): @property def sql(self): return '!= {0}'.format(Predicate.PH) class Greater(Predicate): @property def sql(self): return '> {0}'.format(Predicate.PH) class GreaterOrEquals(Predicate): @property def sql(self): return '>= {0}'.format(Predicate.PH) class Lower(Predicate): @property def sql(self): return '< {0}'.format(Predicate.PH) class LowerOrEquals(Predicate): @property def sql(self): return '<= {0}'.format(Predicate.PH) class Between(Predicate): def __init__(self, start, end): super(Between, self).__init__([start, end]) @property def sql(self): return 'BETWEEN {0} AND {0}'.format(Predicate.PH) python-csb-1.2.3+dfsg.orig/csb/io/__init__.py0000666000000000000000000004315612266476572017504 0ustar rootroot""" Generic I/O utility objects. Here is a list of the most essential classes in this module: 1. temporary file system objects: L{TempFile}, L{TempFolder} 2. special/decorated streams: L{MemoryStream}, L{AutoFlushStream} 3. reusable stream readers and writers: L{EntryReader}, L{EntryWriter} 4. convenient communication with the shell: L{Shell} In addition, csb.io is also part of the CSB compatibility layer. In order to ensure cross-interpreter compatibility, always use the following csb.io objects: - L{MemoryStream} instead of (c)StringIO - csb.io.Pickle instead of pickle or cPickle - csb.io.urllib instead of urllib or urllib.request See also L{csb.core} for additional notes on compatibility. """ import os import time import errno import shlex import shutil import tempfile import subprocess import csb.core try: from StringIO import StringIO except ImportError: from io import StringIO try: import cPickle as Pickle except ImportError: import pickle as Pickle try: import urllib.request as urllib except ImportError: import urllib2 as urllib try: from __builtin__ import unichr except ImportError: from builtins import chr as unichr NEWLINE = "\n" class Shell(object): POLL = 1.0 @staticmethod def run(cmd, timeout=None): """ Run a shell command and return the output. @param cmd: shell command with its arguments @param cmd: tuple or str @param timeout: maximum duration in seconds @type timeout: float or None @rtype: L{ShellInfo} @raise InvalidCommandError: on invalid executable @raise TimeoutError: when the timeout is expired """ if isinstance(cmd, csb.core.string): cmd = shlex.split(cmd) try: cmd = tuple(cmd) start = time.time() process = subprocess.Popen(cmd, stdout=subprocess.PIPE, stderr=subprocess.PIPE) if timeout is not None: while True: if process.poll() == 0: break elif time.time() >= (start + timeout): try: process.kill() except: pass raise TimeoutError(cmd, timeout) else: time.sleep(Shell.POLL) stdout, stderr = process.communicate() code = process.returncode except OSError as oe: if oe.errno == 2: raise InvalidCommandError(oe.strerror, cmd) else: raise return ShellInfo(code, stdout.decode() or '', stderr.decode() or '', cmd) @staticmethod def runstrict(cmd, timeout=None): """ Same as L{Shell.run()}, but raises L{ProcessError} on bad exit code. @param cmd: shell command with its arguments @param cmd: tuple or str @param timeout: maximum duration in seconds @type timeout: float or None @rtype: L{ShellInfo} @raise ProcessError: on bad exit code @raise TimeoutError: when the timeout is expired """ si = Shell.run(cmd, timeout=timeout) if si.code == 0: return si else: raise ProcessError(si) class ProcessError(Exception): """ Raised on L{Shell.run()} failures. @type context: L{ShellInfo} """ def __init__(self, context, *args): self.context = context super(ProcessError, self).__init__(context, []) def __str__(self): return 'Bad exit code: #{0.code}'.format(self.context) class TimeoutError(ProcessError): """ Raised on L{Shell.run()} timeouts. """ def __init__(self, cmd, timeout): self.timeout = timeout context = ShellInfo(None, '', '', cmd) super(TimeoutError, self).__init__(context) def __str__(self): return 'The process "{0.context.cmd}" did not finish in {0.timeout}s'.format(self) class InvalidCommandError(ValueError): """ Raised when L{Shell.run()} encounters an OSError. """ def __init__(self, message, cmd): self.program = cmd[0] if csb.core.iterable(cmd): cmd = ' '.join(cmd) self.cmd = cmd self.msg = message super(InvalidCommandError, self).__init__(message, cmd) def __str__(self): return self.msg class ShellInfo(object): """ Shell command execution info """ def __init__(self, code, stdout, stderr, cmd): self.code = code self.stdout = stdout or '' self.stderr = stderr or '' self.cmd = ' '.join(cmd) class MemoryStream(StringIO): """ In-memory stream object. Can be used in a context manager. """ def __enter__(self): return self def __exit__(self, *a, **k): try: self.close() except: pass class AutoFlushStream(csb.core.Proxy): """ Wrapper around a buffered stream which automatically calls flush() after each write(). This is essentially a proxy/decorator. @param stream: the stream object to wrap @type stream: file """ def __init__(self, stream): super(AutoFlushStream, self).__init__(stream) def write(self, data): self._subject.write(data) self._subject.flush() class TempFile(csb.core.Proxy): """ Create a temporary file and take care of deleting it upon object destruction. The file can be opened multiple times on any platform, unlike the case with tempfile.NamedTemporaryFile (does not work on Windows). >>> with TempFile() as tmp: tmp.write(...) open(tmp.name)... @param dispose: automatically delete the file @type dispose: bool @param mode: file open mode (text, binary), default=t @type text: str """ def __init__(self, dispose=True, mode='t'): fd, file = tempfile.mkstemp() self.__file = file self.__fd = fd self.__fh = open(self.__file, 'w' + mode) self.__mode = mode self.__dispose = bool(dispose) super(TempFile, self).__init__(self.__fh) def __del__(self): if self.__dispose: try: self.close() except: pass def __enter__(self): return self def __exit__(self, *args): self.close() def close(self): """ Flush, close and delete the file. """ if not self.__fh.closed: self.__fh.flush() self.__fh.close() os.close(self.__fd) if os.path.exists(self.__file): os.remove(self.__file) def content(self): """ @return: the current content of the file. @rtype: str or bytes """ self.flush() with open(self.name, 'r' + self.__mode) as f: return f.read() @property def name(self): """ Full path and file name @rtype: str """ return self.__file class TempFolder(object): """ Create a temporary directory which is automatically wiped when the object is closed. >>> with TempFolder() as tmp: # put some files in tmp.name... @param dispose: automaticlaly delete the folder and its contents @type dispose: bool """ def __init__(self, dispose=True): name = tempfile.mkdtemp() self.__name = os.path.abspath(name) self.__dispose = bool(dispose) def __del__(self): if self.__dispose: try: self.close() except: pass def __enter__(self): return self def __exit__(self, *args): self.close() def close(self): """ Delete the entire directory and its contents. """ if os.path.exists(self.name): shutil.rmtree(self.name) @property def name(self): """ Full directory name @rtype: str """ return self.__name class EntryReader(object): """ Generic flatfile reader. Provides efficient iterable interface over the entries in the specified stream. @param stream: the source data stream to read @type stream: file @param start_marker: a string marker which marks the beginning of a new entry @type start_marker: str @param end_marker: a string marker which signals the end of the file @type end_marker: str, None """ def __init__(self, stream, start_marker, end_marker=None): if not (hasattr(stream, 'seek') and hasattr(stream, 'readline')): raise TypeError('The entry reader requires an opened stream.') stream.seek(0) self._stream = stream self._start_marker = None self._end_marker = None self.start_marker = start_marker self.end_marker = end_marker @property def start_marker(self): return self._start_marker @start_marker.setter def start_marker(self, value): if value is not None: value = str(value) self._start_marker = value @property def end_marker(self): return self._end_marker @end_marker.setter def end_marker(self, value): if value is not None: value = str(value) self._end_marker = value def __del__(self): try: self._stream.close() except: pass def entries(self): """ Return an iterator over all entries from the stream/flat file. @return: iterable over all entries read from the stream @rtype: generator """ self._stream.seek(0) entry = '' in_entry = False while True: line = self._stream.readline() if not in_entry: if line.startswith(self.start_marker): in_entry = True entry = line else: if line.startswith(self.start_marker): yield entry entry = line elif not line or line.strip() == self.end_marker: yield entry break else: entry += line if not line: break def readall(self): """ Return a list of all entries in the stream. @rtype: list """ return list(self.entries()) class EntryWriter(object): """ A simple stream writer. The best way to use it is:: with EntryWriter(output_file, close=True) as out: out.write(object) In this way the stream is automatically closed at the end of the block. @param destination: output file name or opened stream @type destination: str or stream @param newline: new line string (the default is L{csb.io.NEWLINE}) @type newline: str @param close: if True (the default), the stream is automatically closed when the object is destroyed @type close: bool """ def __init__(self, destination, close=True, newline=NEWLINE): self._stream = None self._newline = NEWLINE self._autoclose = True self.newline = newline self.autoclose = close if isinstance(destination, csb.core.string): self._stream = open(destination, 'w') self.autoclose = True elif hasattr(destination, 'write'): self._stream = destination else: raise TypeError(destination) def __enter__(self): return self def __exit__(self, exc_type, exc_value, traceback): if self.autoclose: self.close() def __del__(self): if self.autoclose: self.close() @property def stream(self): """ Destination stream @rtype: stream """ return self._stream @property def newline(self): return self._newline @newline.setter def newline(self, value): self._newline = str(value) @property def autoclose(self): return self._autoclose @autoclose.setter def autoclose(self, value): self._autoclose = bool(value) def close(self): """ Close the destination stream. """ try: self._stream.close() except: pass def write(self, data): """ Write a chunk of sting data to the destination stream. """ self._stream.write(data) def writeline(self, data): """ Same as C{write}, but appends a newline character at the end. """ self._stream.write(data) self._stream.write(self.newline) def writeall(self, entries, delimiter=NEWLINE): """ Write all C{entries} to the destination stream, separating them with C{delimiter} @param entries: a collection of objects @type entries: iterable @param delimiter: append this string after each entry (the default is a C{self.newline} character) @type delimiter: str """ if delimiter == NEWLINE: delimiter = self.newline for entry in entries: self.write(entry) self.write(delimiter) def dump(this, filename, gzip=False, lock=None, timeout=None): """ Writes a python object to a file, using python cPickle Supports also '~' or '~user'. @param this: The object, which will be written to disk @type this: Any python object @param filename: Filename of the new file @type filename: String @param gzip: Use gzip to compress the file @type gzip: Boolean @param lock: Use a lockfile to restrict access """ ## check whether file is locked ## file locked? filename = os.path.expanduser(filename) if lock is not None: lockdir = filename + '.lock' if timeout is not None and timeout > 0: end_time = timeout + time.time() while True: try: os.mkdir(lockdir) except OSError as e: # File is already locked if e.errno == errno.EEXIST: if timeout is not None and time.time() > end_time: raise IOError("Failed to acquire Lock") else: raise IOError("Failed to acquire Lock") else: break if gzip: import gzip stream = gzip.GzipFile(filename, 'wb') else: stream = open(filename, 'wb') try: if type(this).__name__ == 'array': import Numeric #@UnresolvedImport p = Numeric.Pickler(stream) p.dump(this) else: Pickle.dump(this, stream, 2) finally: stream.close() if lock is not None: ## release lock try: os.rmdir(lockdir) except: raise IOError('missing lockfile {0}'.format(lockdir)) def load(filename, gzip=False, lock=None, timeout=None): """ Unpickle an object from filename @param filename: Filename pickled object @param gzip: Use gzip to uncompress the file @type gzip: Boolean @param lock: Use a lockfile to restrict access @return: Python object unpickled from file """ ## file locked? filename = os.path.expanduser(filename) if lock is not None: lockdir = filename + '.lock' if timeout is not None and timeout > 0: end_time = timeout + time.time() while True: try: os.mkdir(lockdir) except OSError as e: # File is already locked if e.errno == errno.EEXIST: if timeout is not None and time.time() > end_time: raise IOError("Failed to acquire Lock") else: raise IOError("Failed to acquire Lock") else: break if gzip: import gzip stream = gzip.GzipFile(filename) try: stream.readline() stream.seek(0) except: stream.close() raise else: stream = open(filename, 'rb') try: this = Pickle.load(stream) except: stream.close() import Numeric #@UnresolvedImport try: stream = gzip.GzipFile(filename) except: stream = open(filename, 'rb') try: unpickler = Numeric.Unpickler(stream) this = unpickler.load() except: stream.close() raise stream.close() if lock is not None: ## release lock try: os.rmdir(lockdir) except: raise IOError('missing lockfile {0}'.format(lockdir)) return this python-csb-1.2.3+dfsg.orig/csb/test/0000755000000000000000000000000012300362004015673 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/0000755000000000000000000000000012300362004016771 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/bio/0000755000000000000000000000000012300362004017542 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/bio/utils/0000755000000000000000000000000012300362004020702 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/bio/utils/__init__.py0000666000000000000000000001337612266476572023064 0ustar rootroot import sys import numpy import multiprocessing import csb.test as test import csb.bio.utils as cbu import csb.io X1 = numpy.array([ [ 0., 0., 0.], [ 1., 0., 0.], [ 0., 1., 0.]]) X2 = numpy.array([ [ 0., 0., 0.], [ 1., 2., 0.], [-2., -1., 0.]]) X3 = numpy.array([ [ 0., 0., 0.], [ 2., -1., 0.], [-1., 2., 0.]]) RZ = numpy.array([ [ 0., 1., 0.], [-1., 0., 0.], [ 0., 0., 1.]]) X4 = numpy.array([ [ 0., 0., 0.], [ 1., 0., 0.], [ 0., 1., 0.], [ 1., 1., 0.]]) X5 = numpy.array([ [ 0., 0., 0.], [ 100., 0., 0.], [ 0., 100., 0.], [ 50., 50., 0.]]) X6 = numpy.array([ [ 0., 0., 0.], [ 100., 0., 0.], [ 0., 100., 0.], [ 60., 60., 0.]]) X7 = numpy.array([ [ 0., 0., 0.], [ 100., 0., 0.], [ 0., 100., 0.], [ 0., 0., 100.]]) @test.regression class Regressions(test.Case): def _timeoutTest(self): cbu.tm_superimpose([[1, 1, 1]], [[1, 1, 1]]) def _multiprocessingTest(self): return True def _runProcess(self, target, timeout=1.0): p = multiprocessing.Process(target=target) p.start() p.join(timeout=timeout) return p @test.skip("n/a on this platform", sys.platform.startswith('win')) def testTMSuperimpose(self): """ @see: [CSB 0000058] """ try: self._runProcess(target=self._multiprocessingTest) except: self.skipTest("may produce a false positive") p = self._runProcess(target=self._timeoutTest, timeout=5.0) if p.is_alive(): p.terminate() self.fail('timeout expired') def testRmsdMirrorImage(self): X, Y = X7, X7.copy() Y[:, 0] *= -1 rmsd = cbu.rmsd(X, Y) self.assertAlmostEqual(rmsd, 50.0) @test.functional class TestUtils(test.Case): def assertArrayEqual(self, first, second, eps=1e-7): diff = numpy.asarray(first) - numpy.asarray(second) self.assertTrue((abs(diff) < eps).all()) def testFit(self): R, t = cbu.fit(X1, X2) Y = numpy.dot(X2, R.T) + t self.assertArrayEqual(R, RZ) self.assertArrayEqual(t, [0., 0., 0.]) self.assertArrayEqual(Y, X3) def testWFit(self): w = numpy.array([1., 1., 0.]) R, t = cbu.wfit(X1, X2, w) #@UnusedVariable d = 5.0**0.5 self.assertArrayEqual(t, [-d / 2.0 + 0.5, 0., 0.]) def testScaleAndFit(self): R, t, s = cbu.scale_and_fit(2.0 * X1, X1) self.assertArrayEqual(R, numpy.identity(3)) self.assertArrayEqual(t, [0., 0., 0.]) self.assertAlmostEqual(s, 2.0) def testFitWellordered(self): R, t = cbu.fit_wellordered(X5, X6, 10, 1.0) #@UnusedVariable self.assertArrayEqual(t, [0., 0., 0.]) def testRmsd(self): rmsd = cbu.rmsd(X1, X2) self.assertAlmostEqual(rmsd, (4./3.)**0.5) def testWrmsd(self): w = numpy.array([1., 1., 0.]) rmsd = cbu.wrmsd(X1, X2, w) d = 5.0**0.5 self.assertAlmostEqual(rmsd, d / 2.0 - 0.5) def testTorsionRmsd(self): rmsd = cbu.torsion_rmsd(X1[:,:2], X1[:,:2]) self.assertAlmostEqual(rmsd, 0.0) def testTmScore(self): score = cbu.tm_score(X1, X3) self.assertAlmostEqual(score, 0.4074, 4) def testTmSuperimpose(self): R, t, score = cbu.tm_superimpose(X1, X2) #@UnusedVariable self.assertAlmostEqual(score, 0.4074, 4) def testCenterOfMass(self): com = cbu.center_of_mass(X4) self.assertArrayEqual(com, [0.5, 0.5, 0.0]) def testRadiusOfGyration(self): gyradius = cbu.radius_of_gyration(X4) s2 = 2.0**0.5 self.assertArrayEqual(gyradius, s2 / 2.0) def testSecondMoments(self): sm = cbu.second_moments(X1) # TODO: correct? sm_test = numpy.array([ [ 2./3., -1./3., 0. ], [-1./3., 2./3., 0. ], [ 0., 0., 0. ]]) self.assertArrayEqual(sm, sm_test) def testInertiaTensor(self): it = cbu.inertia_tensor(X1) # TODO: correct? it_test = numpy.array([ [ 2./3., 1./3., 0. ], [ 1./3., 2./3., 0. ], [ 0., 0., 4./3. ]]) self.assertArrayEqual(it, it_test) def testFindPairs(self): pairs11 = list(cbu.find_pairs(1.2, X1)) pairs12 = list(cbu.find_pairs(1.2, X1, X2)) self.assertEqual(len(pairs11), 2) self.assertEqual(len(pairs12), 3) def testDistanceMatrix(self): d = cbu.distance_matrix(X1) s2 = 2.0**0.5 d_test = [ [ 0., 1., 1. ], [ 1., 0., s2 ], [ 1., s2, 0. ]] self.assertArrayEqual(d, d_test) def testDistance(self): d = cbu.distance(X1, X2) self.assertEqual(d.shape, (len(X1),)) self.assertArrayEqual(d[:2], [0., 2.]) def testRmsdCur(self): rmsd = cbu.rmsd_cur(X1, X2) self.assertAlmostEqual(rmsd, 2.0) def testRad(self): converted = cbu.rad([[0, 90, 180]])[0] self.assertEqual(converted[0], 0) self.assertAlmostEqual(converted[1], numpy.pi / 2.0) self.assertAlmostEqual(converted[2], numpy.pi) def testDeg(self): converted = cbu.deg([[0, numpy.pi / 2.0, numpy.pi]])[0] self.assertEqual(converted[0], 0) self.assertAlmostEqual(converted[1], 90) self.assertAlmostEqual(converted[2], 180) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/bio/sequence/0000755000000000000000000000000012300362004021352 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/bio/sequence/alignment/0000755000000000000000000000000012300362004023330 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/bio/sequence/alignment/__init__.py0000666000000000000000000001547512266476572025514 0ustar rootrootimport csb.test as test from csb.bio.sequence import RichSequence, SequenceTypes from csb.bio.sequence.alignment import IdentityMatrix, SimilarityMatrix from csb.bio.sequence.alignment import GlobalAlignmentAlgorithm, LocalAlignmentAlgorithm, AlignmentResult @test.unit class TestIdentityMatrix(test.Case): def setUp(self): super(TestIdentityMatrix, self).setUp() self.matrix = IdentityMatrix(2, -3) def testScore(self): self.assertEqual(self.matrix.score("a", "a"), 2) self.assertEqual(self.matrix.score("a", "b"), -3) @test.unit class TestSimilarityMatrix(test.Case): def setUp(self): super(TestSimilarityMatrix, self).setUp() self.matrix = SimilarityMatrix(SimilarityMatrix.BLOSUM62) def testScore(self): self.assertEqual(self.matrix.score("A", "A"), 4) self.assertEqual(self.matrix.score("A", "R"), -1) self.assertEqual(self.matrix.score("R", "A"), -1) @test.unit class TestGlobalAlignmentAlgorithm(test.Case): def setUp(self): super(TestGlobalAlignmentAlgorithm, self).setUp() self.seq1 = RichSequence('s1', '', 'CCABBBCBBCABAABCCEAAAAAAAAAAAAFAA', SequenceTypes.Protein) self.seq2 = RichSequence('s1', '', 'AZCBBABAABCCEF', SequenceTypes.Protein) self.algorithm = GlobalAlignmentAlgorithm(scoring=IdentityMatrix(1, -1), gap=0) def testAlign(self): ali = self.algorithm.align(self.seq1, self.seq2) self.assertEqual(ali.query.sequence, "CCA-BBBCBBCABAABCCEAAAAAAAAAAAAFAA") self.assertEqual(ali.subject.sequence, "--AZ---CBB-ABAABCCE------------F--") self.assertEqual(ali.query.residues[3], self.seq1.residues[3]) self.assertTrue(ali.query.residues[3] is self.seq1.residues[3]) self.assertEqual(ali.qstart, 1) self.assertEqual(ali.qend, 33) self.assertEqual(ali.start, 1) self.assertEqual(ali.end, 14) self.assertEqual(ali.length, 34) self.assertEqual(ali.gaps, 21) self.assertEqual(ali.identicals, 13) self.assertEqual(ali.identity, 13 / 34.0 ) self.assertEqual(ali.score, 13) def testEmptyAlignment(self): seq1 = RichSequence('s1', '', 'AAAA', SequenceTypes.Protein) seq2 = RichSequence('s2', '', 'BBBB', SequenceTypes.Protein) ali = self.algorithm.align(seq1, seq2) self.assertTrue(ali.is_empty) @test.unit class TestLocalAlignmentAlgorithm(test.Case): def setUp(self): super(TestLocalAlignmentAlgorithm, self).setUp() self.seq1 = RichSequence('s1', '', 'CCABBBCBBCABAABCCEAAAAAAAAAAAAFAA', SequenceTypes.Protein) self.seq2 = RichSequence('s1', '', 'AZCBBABAACBCCEF', SequenceTypes.Protein) self.algorithm = LocalAlignmentAlgorithm(scoring=IdentityMatrix(1, -1), gap=-1) def testAlign(self): ali = self.algorithm.align(self.seq1, self.seq2) self.assertEqual(ali.query.sequence, "CBBCABAA-BCCE") self.assertEqual(ali.subject.sequence, "CBB-ABAACBCCE") self.assertEqual(ali.qstart, 7) self.assertEqual(ali.qend, 18) self.assertEqual(ali.start, 3) self.assertEqual(ali.end, 14) self.assertEqual(ali.length, 13) self.assertEqual(ali.gaps, 2) self.assertEqual(ali.identicals, 11) self.assertEqual(ali.identity, 11 / 13.0 ) self.assertEqual(ali.score, 9) def testEmptyAlignment(self): seq1 = RichSequence('s1', '', 'AAAA', SequenceTypes.Protein) seq2 = RichSequence('s2', '', 'BBBB', SequenceTypes.Protein) ali = self.algorithm.align(seq1, seq2) self.assertTrue(ali.is_empty) @test.unit class TestAlignmentResult(test.Case): def setUp(self): super(TestAlignmentResult, self).setUp() self.seq1 = RichSequence('s1', '', 'AB-D', SequenceTypes.Protein) self.seq2 = RichSequence('s2', '', 'A-CD', SequenceTypes.Protein) self.ali = AlignmentResult(5.5, self.seq1, self.seq2, 10, 12, 20, 22) self.es = RichSequence('s1', '', '') self.empty = AlignmentResult(0, self.es, self.es, 0, 0, 0, 0) def testConstructor(self): self.assertRaises(ValueError, AlignmentResult, 1, self.es, self.es, 0, 0, 0, 0) self.assertRaises(ValueError, AlignmentResult, 0, self.es, self.es, 1, 0, 0, 0) self.assertRaises(ValueError, AlignmentResult, 0, self.es, self.es, 0, 1, 0, 0) self.assertRaises(ValueError, AlignmentResult, 0, self.es, self.es, 0, 0, 1, 0) self.assertRaises(ValueError, AlignmentResult, 0, self.es, self.es, 0, 0, 0, 1) self.assertRaises(ValueError, AlignmentResult, 1, self.seq1, self.seq2, 0, 0, 0, 0) def testStr(self): string = r""" 10 AB-D 12 20 A-CD 22 """.strip("\r\n") self.assertEqual(string, str(self.ali)) def testAlignment(self): ali = self.ali.alignment() self.assertEqual(ali.rows[1].sequence, self.seq1.sequence) self.assertEqual(ali.rows[2].sequence, self.seq2.sequence) def testQuery(self): self.assertEqual(self.ali.query.sequence, self.seq1.sequence) self.assertEqual(self.ali.query.residues[2], self.seq1.residues[2]) self.assertTrue(self.ali.query.residues[2] is self.seq1.residues[2]) def testSubject(self): self.assertEqual(self.ali.subject.sequence, self.seq2.sequence) self.assertEqual(self.ali.subject.residues[3], self.seq2.residues[3]) self.assertTrue(self.ali.subject.residues[3] is self.seq2.residues[3]) def testQstart(self): self.assertEqual(self.ali.qstart, 10) def testQend(self): self.assertEqual(self.ali.qend, 12) def testStart(self): self.assertEqual(self.ali.start, 20) def testEnd(self): self.assertEqual(self.ali.end, 22) def testLength(self): self.assertEqual(self.ali.length, 4) def testScore(self): self.assertEqual(self.ali.score, 5.5) def testGaps(self): self.assertEqual(self.ali.gaps, 2) def testIdenticals(self): self.assertEqual(self.ali.identicals, 2) def testIdentity(self): self.assertEqual(self.ali.identity, 0.5) def testIsEmpty(self): self.assertFalse(self.ali.is_empty) es = RichSequence('s1', '', '') empty = AlignmentResult(0, es, es, 0, 0, 0, 0) self.assertTrue(empty.is_empty) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/bio/sequence/__init__.py0000666000000000000000000003104312266476572023523 0ustar rootroot import csb.bio.sequence as sequence import csb.bio.io.fasta import csb.test as test @test.unit class TestSequence(test.Case): def setUp(self): super(TestSequence, self).setUp() self.data = '>id desc\nAB-CD' self.sequence = sequence.Sequence('id', '>id desc', 'AB-CD', sequence.SequenceTypes.Protein) assert str(self.sequence) == self.data def testLength(self): self.assertEqual(self.sequence.length, 5) self.assertEqual(self.sequence.length, len(self.sequence)) def testId(self): self.assertEqual(self.sequence.id, 'id') def testHeader(self): self.assertEqual(self.sequence.header, 'id desc') def testSequence(self): self.assertEqual(self.sequence.sequence, 'AB-CD') def testType(self): def test(v): self.sequence.type = v self.assertRaises(TypeError, test, sequence.ProteinAlphabet.ALA) self.assertEqual(self.sequence.type, sequence.SequenceTypes.Protein) def testAlphabet(self): self.assertEqual(self.sequence.alphabet, sequence.ProteinAlphabet) def testStrip(self): self.assertEqual(self.sequence.strip().sequence, 'ABCD') def testSubregion(self): s = self.sequence self.assertEqual(s.subregion(2, 3).sequence, 'B-') self.assertRaises(sequence.SequencePositionError, s.subregion, -1, 2) self.assertRaises(sequence.SequencePositionError, s.subregion, 1, 6) def testExtract(self): s = self.sequence self.assertEqual(s.extract((2, 3, 5)).sequence, 'B-D') self.assertRaises(sequence.SequencePositionError, s.extract, [-1]) self.assertRaises(sequence.SequencePositionError, s.extract, [6]) def testIndexeres(self): s = self.sequence self.assertEqual(s.residues[2].type, sequence.ProteinAlphabet.ASX) self.assertEqual(s.residues[1].type, s[0].type) self.assertEqual(s[:].sequence, s.sequence) self.assertEqual(s[2:].sequence, '-CD') self.assertEqual(s[2:3].sequence, '-') for rank in [-1, 0, 6]: self.assertRaises(sequence.SequencePositionError, lambda i: s.residues[i], rank) for index in [-1, 5]: self.assertRaises(IndexError, lambda i: s[i], index) self.assertRaises(IndexError, lambda: s[-1:]) def testIterator(self): chars = [ str(r.type) for r in self.sequence ] seq = ''.join(chars) self.assertEqual(self.sequence.sequence.upper(), seq) def testToString(self): self.assertEqual(str(self.sequence), self.data) self.assertEqual(str(self.sequence), self.data) def testDump(self): with self.config.getTempStream() as tmp: self.sequence.dump(tmp.name) tmp.flush() self.assertEqual(open(tmp.name).read().strip(), self.data) with self.config.getTempStream() as tmp: self.sequence.dump(tmp) tmp.flush() self.assertEqual(open(tmp.name).read().strip(), self.data) @test.unit class TestRichSequence(TestSequence): def setUp(self): super(TestRichSequence, self).setUp() self.sequence = sequence.RichSequence.create(self.sequence) @test.unit class TestChainSequence(TestSequence): def setUp(self): super(TestChainSequence, self).setUp() from csb.bio.structure import ProteinResidue, Chain chain = Chain('A', name='desc', accession='accn') for rank, char in enumerate('AB-CD', start=1): chain.residues.append(ProteinResidue(rank, char)) self.sequence = sequence.ChainSequence.create(chain) self.sequence.header = '>id desc' self.sequence.id = 'id' @test.unit class TestSequenceCollection(test.Case): def setUp(self): super(TestSequenceCollection, self).setUp() s1 = sequence.Sequence('id1', '>id1 desc', 'AB-CD', sequence.SequenceTypes.Protein) s2 = sequence.Sequence('id2', '>id2 desc', 'ABCDE', sequence.SequenceTypes.Protein) self.collection = sequence.SequenceCollection([s1, s2]) self.data = '>id1 desc\nAB-CD\n>id2 desc\nABCDE' def testToFASTA(self): with self.config.getTempStream() as tmp: self.collection.to_fasta(tmp.name) tmp.flush() self.assertEqual(open(tmp.name).read().strip(), self.data) with self.config.getTempStream() as tmp: self.collection.to_fasta(tmp) tmp.flush() self.assertEqual(open(tmp.name).read().strip(), self.data) @test.unit class TestSequenceAlignment(test.Case): def _factory(self, sequences, strict=True): return sequence.SequenceAlignment(sequences, strict=strict) def setUp(self): super(TestSequenceAlignment, self).setUp() seq1 = sequence.Sequence('s1', 's1 desc1', 'AB-CD', sequence.SequenceTypes.Protein) seq2 = sequence.RichSequence('s2', 's2 desc2', list('ABX-D'), sequence.SequenceTypes.Protein) self.ali = self._factory([seq1, seq2]) self.ali2 = self._factory([seq1, seq2, seq2, seq2], strict=False) def testAdd(self): # strict self.assertRaises(sequence.SequenceError, self.ali.add, sequence.Sequence('sn', 'sn','TOO-LONG-SEQ')) self.assertRaises(sequence.DuplicateSequenceError, self.ali.add, sequence.Sequence('s1', 's1','AB-CD')) def testLength(self): self.assertEqual(self.ali.length, 5) def testSize(self): self.assertEqual(self.ali.size, 2) self.assertEqual(self.ali2.size, 4) def testSubregion(self): sub = self.ali.subregion(2, 4) self.assertEqual(sub.length, 3) self.assertEqual(sub.size, 2) self.assertEqual(sub.rows[1].sequence, 'B-C') self.assertEqual(sub.rows[2].sequence, 'BX-') self.assertRaises(sequence.ColumnPositionError, self.ali.subregion, -1, 2) self.assertRaises(sequence.ColumnPositionError, self.ali.subregion, 1, 6) # should not raise DuplicateSequenceError self.ali2.subregion(1, 2) def testFormat(self): self.assertEqual(self.ali.format(headers=False).strip(), 'AB-CD\nABX-D') self.assertEqual(self.ali.format(headers=True).strip(), '>s1 desc1\nAB-CD\n>s2 desc2\nABX-D') def testRows(self): a = self.ali self.assertEqual(a.rows[2].id, 's2') self.assertRaises(sequence.SequenceNotFoundError, lambda i: a.rows[i], -1) self.assertRaises(sequence.SequenceNotFoundError, lambda i: a.rows[i], 3) # with duplicates self.assertEqual(self.ali2.rows['s2'].id, 's2') self.assertEqual(self.ali2.rows['s2:A1'].id, 's2') self.assertEqual(self.ali2.rows['s2:A2'].id, 's2') def testColumns(self): a = self.ali self.assertEqual(a.columns[4][0].id, 's1') self.assertEqual(a.columns[4][0].column, 4) self.assertEqual(a.columns[4][0].residue.type, sequence.ProteinAlphabet.CYS) self.assertEqual(len(a.columns[4]), a.size) self.assertEqual(len(a.columns[4]), len(a.columns[3])) def testRowColumns(self): a = self.ali self.assertEqual(a.rows[1].columns[4].id, a.columns[4][0].id) self.assertEqual(a.rows[1].columns[4].column, a.columns[4][0].column) self.assertEqual(a.rows[1].columns[4].residue.type, a.columns[4][0].residue.type) def testRowResidues(self): a = self.ali self.assertEqual(a.rows[1].residues[4].type, sequence.ProteinAlphabet.ASP) self.assertEqual(a.rows[1].residues[3].type, sequence.ProteinAlphabet.CYS) self.assertEqual(a.rows[2].residues[4].type, sequence.ProteinAlphabet.ASP) self.assertEqual(a.rows[2].residues[3].type, sequence.ProteinAlphabet.UNK) def testRowMap(self): a = self.ali self.assertEqual(a.rows[1].map_column(4), 3) self.assertEqual(a.rows[1].map_residue(3), 4) def testIndexer(self): a = self.ali self.assertEqual(a[0, 0].rows['s1'].id, 's1') self.assertEqual(a[1, 4].rows['s2'].columns[1].residue.type, sequence.ProteinAlphabet.ASP) self.assertEqual(a[0, 0].size, 1) self.assertEqual(a[0, 0].length, 1) self.assertEqual(a[:, 0].size, 2) self.assertEqual(a[:, 0].length, 1) self.assertEqual(a[0, :].size, 1) self.assertEqual(a[0, :].length, 5) self.assertEqual(a[0:2, 0:2].size, 2) self.assertEqual(a[0:2, 0:2].length, 2) self.assertEqual(a[(0, 1), (0, 1, 3)].size, 2) self.assertEqual(a[(0, 1), (0, 1, 3)].length, 3) self.assertRaises(IndexError, lambda: a[-1, :]) self.assertRaises(IndexError, lambda: a[:, -1]) self.assertRaises(TypeError, lambda: a['', :]) self.assertRaises(TypeError, lambda: a[:, '']) self.assertRaises(ValueError, lambda: a[[], :]) self.assertRaises(ValueError, lambda: a[:, []]) self.assertRaises(IndexError, lambda: a[-1:, :]) self.assertRaises(IndexError, lambda: a[:, -1:]) def testGapAt(self): self.assertFalse(self.ali.gap_at(1)) self.assertTrue(self.ali.gap_at(3)) @test.unit class TestA3MAlignmentSimple(TestSequenceAlignment): def _factory(self, sequences, strict=True): return sequence.A3MAlignment(sequences, strict=strict) @test.unit class TestA3MAlignment(test.Case): def setUp(self): super(TestA3MAlignment, self).setUp() self.file = self.config.getTestFile('d1nz0a_.a3m') self.a3m = open(self.file).read() self.ali = sequence.A3MAlignment.parse(self.a3m) def testMatches(self): self.assertEqual(self.ali.matches, 109) def testLength(self): self.assertEqual(self.ali.length, 135) def testSize(self): self.assertEqual(self.ali.size, 9) def testRows(self): # row 1 (master) row = self.ali.rows[1] self.assertEqual(row.id, 'd1nz0a_') self.assertEqual(row.length, 135) self.assertEqual(row.strip().length, 109) self.assertEqual(row.strip().sequence, 'ERLRLRRDFLLIFKEGKSLQNEYFVVLFRKNGMDYSRLGIVVKRKFGKATRRNKLKRWVREIFRRNKGVIPKGFDIVVIPRKKLSEEFERVDFWTVREKLLNLLKRIEG') def testToString(self): self.assertEqual(self.a3m.strip(), self.ali.format().strip()) def testFormat(self): fasta = self.ali.format(sequence.AlignmentFormats.FASTA, headers=False).splitlines() self.assertEqual(len(fasta), 9) for line in fasta: self.assertEqual(len(line), 135) ref = open(self.config.getTestFile('d1nz0a_.mfasta')).read() self.assertEqual(ref.strip(), self.ali.format(sequence.AlignmentFormats.FASTA, headers=True).strip()) def testHMMSubregion(self): sub = self.ali.hmm_subregion(2, 30) self.assertEqual(sub.rows['d1nz0a_'].strip().sequence, 'RLRLRRDFLLIFKEGKSLQNEYFVVLFRK') self.assertEqual(sub.size, self.ali.size) self.assertEqual(sub.matches, 30 - 2 + 1) fasta = self.ali.hmm_subregion(1, 109).format(sequence.AlignmentFormats.FASTA, headers=True) ref = open(self.config.getTestFile('d1nz0a_.mfasta')).read() self.assertEqual(ref, fasta.strip()) self.assertRaises(sequence.ColumnPositionError, self.ali.subregion, -1, 2) self.assertRaises(sequence.ColumnPositionError, self.ali.hmm_subregion, -1, 2) self.assertRaises(sequence.ColumnPositionError, self.ali.subregion, 1, 111110) self.assertRaises(sequence.ColumnPositionError, self.ali.hmm_subregion, 1, 110) def testInsertionAt(self): self.assertFalse(self.ali.insertion_at(1)) self.assertTrue(self.ali.insertion_at(17)) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/0000755000000000000000000000000012300362004020151 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/cs/0000755000000000000000000000000012300362004020556 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/cs/__init__.py0000666000000000000000000000453612266476572022736 0ustar rootrootimport csb.test as test from csb.bio.io.cs import ChemShiftReader, ChemShift3Reader, ChemShiftFormatError from csb.bio.structure import ChemElements from csb.bio.sequence import ProteinAlphabet @test.unit class TestChemShiftReader(test.Case): def setUp(self): super(TestChemShiftReader, self).setUp() self.parser = self.klass() self.file2 = self.config.getTestFile('2l01.v2.str') self.file3 = self.config.getTestFile('2l01.v3.str') @property def file(self): return self.file2 @property def klass(self): return ChemShiftReader def testCreate(self): klass = self.klass self.assertTrue(isinstance(klass.create(version=2), ChemShiftReader)) self.assertTrue(isinstance(klass.create(version=3), ChemShift3Reader)) self.assertRaises(ValueError, klass.create, version=1) def testGuess(self): klass = self.klass self.assertTrue(isinstance(klass.guess(self.file2), ChemShiftReader)) self.assertTrue(isinstance(klass.guess(self.file3), ChemShift3Reader)) dummy = self.config.getTestFile("2JZC.sum") self.assertRaises(ChemShiftFormatError, klass.guess, dummy) def testReadShifts(self): content = open(self.file).read() cs = self.parser.read_shifts(content) self.assertEqual(len(cs), 11) self.assertEqual(cs[0].name, "HA") self.assertEqual(cs[0].element, ChemElements.H) self.assertEqual(cs[0].shift, 3.977) self.assertEqual(cs[1].name, "HB2") self.assertEqual(cs[1].shift, 2.092) self.assertEqual(cs[7].element, ChemElements.C) self.assertEqual(cs[7].residue, ProteinAlphabet.MET) self.assertEqual(cs[10].residue, ProteinAlphabet.LYS) self.assertEqual(cs[10].shift, 4.423) def testReadFile(self): cs = self.parser.read_file(self.file) self.assertEqual(len(cs), 11) @test.unit class TestChemShift3Reader(TestChemShiftReader): @property def file(self): return self.file3 @property def klass(self): return ChemShift3Reader if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/procheck/0000755000000000000000000000000012300362004021747 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/procheck/__init__.py0000666000000000000000000000160512266476572024121 0ustar rootrootimport csb.test as test from csb.bio.io.procheck import ProcheckParser @test.functional class TestProcheckParser(test.Case): def setUp(self): super(TestProcheckParser, self).setUp() self.file = self.config.getTestFile('2JZC.sum') self.parser = ProcheckParser() def testParse(self): res = self.parser.parse(self.file) self.assertEqual(res['#residues'], 201) self.assertEqual(res['rama_core'], 69.5) self.assertEqual(res['rama_allow'], 22.6) self.assertEqual(res['rama_gener'], 5.6) self.assertEqual(res['rama_disall'], 2.3) self.assertEqual(res['g_dihedrals'], -0.1) self.assertEqual(res['g_bond'], 0.51) self.assertEqual(res['g_overall'], 0.14) self.assertEqual(res['badContacts'], 5581) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/noe/0000755000000000000000000000000012300362004020732 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/noe/__init__.py0000666000000000000000000001171712266476572023111 0ustar rootrootimport csb.test as test import csb.io from csb.bio.io.noe import SparkyPeakListReader, XeasyPeakListReader, XeasyFileBuilder from csb.bio.structure import ChemElements from csb.bio.sequence import ProteinAlphabet @test.unit class TestSparkyPeakListReader(test.Case): def setUp(self): super(TestSparkyPeakListReader, self).setUp() self.elements = (ChemElements.H, ChemElements.C, ChemElements.H) self.parser = SparkyPeakListReader(self.elements, [(1, 2)]) self.file = self.config.getTestFile('Sparky.peaks') def testRead(self): content = open(self.file).read() spectrum = self.parser.read(content) self.assertEqual(len(spectrum), 3) self.assertEqual(spectrum.min_intensity, 147454) self.assertEqual(spectrum.max_intensity, 204746) self.assertEqual(spectrum.element(0), self.elements[0]) self.assertEqual(spectrum.element(1), self.elements[1]) self.assertEqual(spectrum.dimensions, self.elements) self.assertEqual(spectrum.proton_dimensions, (0, 2)) self.assertEqual(spectrum.num_dimensions, 3) self.assertEqual(spectrum.num_proton_dimensions, 2) self.assertFalse(spectrum.has_element(ChemElements.Ca)) self.assertTrue(spectrum.has_element(ChemElements.C)) self.assertFalse(spectrum.has_connected_dimensions(0)) self.assertEqual(spectrum.connected_dimensions(0), ()) self.assertTrue(spectrum.has_connected_dimensions(1)) self.assertEqual(spectrum.connected_dimensions(1), (2,)) self.assertTrue(spectrum.has_connected_dimensions(2)) self.assertEqual(spectrum.connected_dimensions(2), (1,)) peaks = list(spectrum) self.assertEqual(peaks[0].intensity, 157921) self.assertEqual(peaks[0].get(0), 3.418) self.assertEqual(peaks[0].get(1), 114.437) self.assertEqual(peaks[0].get(2), 7.440) def testReadFile(self): spectrum = self.parser.read_file(self.file) self.assertEqual(len(spectrum), 3) def testReadAll(self): spectrum = self.parser.read_all([self.file, self.file]) self.assertEqual(len(spectrum), 6) @test.unit class TestXeasyPeakListReader(test.Case): def setUp(self): super(TestXeasyPeakListReader, self).setUp() self.elements = (ChemElements.H, ChemElements.C, ChemElements.H) self.parser = XeasyPeakListReader() self.file = self.config.getTestFile('Xeasy1.peaks') def testRead(self): content = open(self.file).read() spectrum = self.parser.read(content) self.assertEqual(len(spectrum), 3) self.assertEqual(spectrum.min_intensity, 1.291120e05) self.assertEqual(spectrum.max_intensity, 4.243830e05) self.assertEqual(spectrum.element(0), self.elements[0]) self.assertEqual(spectrum.element(1), self.elements[1]) self.assertEqual(spectrum.dimensions, self.elements) self.assertEqual(spectrum.proton_dimensions, (0, 2)) self.assertEqual(spectrum.num_dimensions, 3) self.assertEqual(spectrum.num_proton_dimensions, 2) self.assertFalse(spectrum.has_element(ChemElements.Ca)) self.assertTrue(spectrum.has_element(ChemElements.C)) self.assertFalse(spectrum.has_connected_dimensions(0)) self.assertEqual(spectrum.connected_dimensions(0), ()) self.assertTrue(spectrum.has_connected_dimensions(1)) self.assertEqual(spectrum.connected_dimensions(1), (2,)) self.assertTrue(spectrum.has_connected_dimensions(2)) self.assertEqual(spectrum.connected_dimensions(2), (1,)) peaks = list(spectrum) self.assertEqual(peaks[0].intensity, 1.565890e05) self.assertEqual(peaks[0].get(0), 7.050) self.assertEqual(peaks[0].get(1), 10.374) self.assertEqual(peaks[0].get(2), 0.889) @test.unit class TestXeasyPeakListReader2(TestXeasyPeakListReader): def setUp(self): super(TestXeasyPeakListReader2, self).setUp() self.elements = (ChemElements.H, ChemElements.C, ChemElements.H) self.parser = XeasyPeakListReader() self.file = self.config.getTestFile('Xeasy2.peaks') @test.unit class TestXeasyFileBuilder(test.Case): def setUp(self): super(TestXeasyFileBuilder, self).setUp() def testBuild(self): content = self.config.getContent("Xeasy1.peaks") spectrum = XeasyPeakListReader().read(content) stream = csb.io.MemoryStream() builder = XeasyFileBuilder(stream) builder.add_header(spectrum) builder.add_peaks(spectrum) self.assertEqual(stream.getvalue().strip(), content.strip()) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/mrc/0000755000000000000000000000000012300362004020732 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/mrc/__init__.py0000666000000000000000000000515512266476572023110 0ustar rootrootimport csb.test as test from csb.io import MemoryStream from csb.bio.io.mrc import DensityMapReader, DensityMapWriter, DensityMapFormatError, HeaderInfo, ByteOrder @test.unit class TestDensityMapReader(test.Case): def setUp(self): super(TestDensityMapReader, self).setUp() self.file = self.config.getTestFile('1C3W_10.mrc') self.reader = DensityMapReader(self.file) self.rawheader = None with open(self.file, 'rb') as stream: self.rawheader = self.reader._rawheader(stream) def testReadRawHeader(self): self.assertEqual(len(self.rawheader), DensityMapReader.HEADER_SIZE) def testReadHeader(self): density = self.reader.read_header() self.assertEqual(density.data, None) self.assertEqual(density.header, self.rawheader) self.assertEqual(density.origin, [-36.0, -36.0, -36.0]) self.assertEqual(density.shape, (72, 72, 72)) self.assertEqual(density.spacing, (1.0, 1.0, 1.0)) def testRead(self): density = self.reader.read() self.assertNotEqual(density.data, None) self.assertEqual(density.header, self.rawheader) self.assertEqual(density.origin, [-36.0, -36.0, -36.0]) self.assertEqual(density.shape, (72, 72, 72)) self.assertEqual(density.spacing, (1.0, 1.0, 1.0)) @test.unit class TestDensityMapWriter(test.Case): def setUp(self): super(TestDensityMapWriter, self).setUp() self.file = self.config.getTestFile('1C3W_10.mrc') self.writer = DensityMapWriter() self.reader = DensityMapReader(self.file) self.density = self.reader.read() def testWriteDensity(self): with self.config.getTempStream(mode='b') as temp: with open(self.file, 'rb') as source: self.writer.write(temp, self.density) temp.flush() if temp.content() != source.read(): self.fail('binary strings differ') def testReconstructHeader(self): raw = self.density.header self.density.header = None new = self.writer.reconstruct_header(self.density) original = self.reader._inspect(raw, ByteOrder.NATIVE) generated = self.reader._inspect(new, ByteOrder.NATIVE) for o, g in zip(original, generated): self.assertAlmostEqual(o, g, places=4) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/hhpred/0000755000000000000000000000000012300362004021423 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/hhpred/__init__.py0000666000000000000000000002663412266476572023606 0ustar rootrootimport csb.test as test from csb.bio.hmm import ScoreUnits, States from csb.bio.io.hhpred import HHProfileParser, HHOutputParser from csb.bio.sequence import SequenceAlphabets from csb.bio.structure import SecStructures @test.regression class TestHHOutputRegressions(test.Case): def setUp(self): super(TestHHOutputRegressions, self).setUp() filename = self.config.getTestFile('d1ea0a1.hhr') self.hitlist = HHOutputParser().parse_file(filename) def testLargeHitlist(self): """ @see: [CSB 0000056] """ hit = self.hitlist[-1] self.assertEqual(hit.rank, 10000) self.assertEqual(hit.id, 'd1v8qa_') @test.regression class TestHHProfileRegressions(test.Case): def testParseRedundantA3M(self): """ @see: [CSB 0000068], [CSB 0000128] """ def strip(s): return s.replace('\t', '').replace(' ', '') filename = self.config.getTestFile('d1b24a2.hhm') content = self.config.getContent('d1b24a2.hhm') hmm = HHProfileParser(filename).parse() with self.config.getTempStream() as tmp: hmm.to_hmm(tmp.name) tmp.flush() generated = open(tmp.name).read() self.assertEqual(strip(content), strip(generated)) # should not raise DuplicateSequenceError, see [CSB 0000128] hmm.segment(1, 2) @test.unit class TestHHProfileParser(test.Case): def setUp(self): super(TestHHProfileParser, self).setUp() self.hhm = self.config.getTestFile('d1nz0a_.hhm') self.pdb = self.config.getTestFile('d1nz0a_.pdb') #self.profile = HHProfileParser(self.hhm, self.pdb).parse() def testParseLogScales(self): hmm = HHProfileParser(self.hhm, self.pdb).parse() self.assertEqual(hmm.score_units, ScoreUnits.LogScales) self.assertEqual(hmm.name, 'd1nz0a_ d.14.1.2 (A:) RNase P protein {Thermotoga maritima [TaxId: 2336]}') self.assertEqual(hmm.id, 'd1nz0a_') self.assertEqual(hmm.family, 'd.14.1.2') self.assertEqual(hmm.length.matches, 109) self.assertEqual(hmm.length.layers, 109) self.assertEqual(hmm.alignment.size, 9) self.assertEqual(hmm.consensus.sequence, 'eRLkxxxdFxxvxxxgxxxxxxxxxlxxxxxxxxxxRxGxxvsKKvgxAVxRNriKRxlRexxrxxxxxlxxxxdivvixrxxxxxxxxxxxxxxlxxxlxxlxkkixg') self.assertEqual(hmm.alignment.rows[1][0].id, 'd1nz0a_') self.assertEqual(hmm.alignment.rows[1].strip().sequence, 'ERLRLRRDFLLIFKEGKSLQNEYFVVLFRKNGMDYSRLGIVVKRKFGKATRRNKLKRWVREIFRRNKGVIPKGFDIVVIPRKKLSEEFERVDFWTVREKLLNLLKRIEG') self.assertEqual(hmm.dssp[1].type, SecStructures.Coil) self.assertEqual(hmm.psipred[1].type, SecStructures.Coil) self.assertEqual(hmm.dssp.to_string(), 'CCCCHHHHHHHHHHHSEEEECSSEEEEEEECSSSSCEEEECCCGGGCSHHHHHHHHHHHHHHHHHHTTTSCSSEEEEEEECHHHHHHGGGSCHHHHHHHHHHHHTTCCC') self.assertEqual(hmm.psipred.to_string(), 'CCCCCHHHHHHHHHCCCEEECCCEEEEEECCCCCCCEEEEEEECCCHHHHHHHHHHHHHHHHHHHHHHHCCCCCEEEEEECCCCCCCCCCCCHHHHHHHHHHHHHHHCC') self.assertEqual(hmm.effective_matches, 7.4) self.assertEqual(hmm.pseudocounts, False) self.assertEqual(hmm.start.silent, True) self.assertEqual(hmm.start.type, States.Start) self.assertEqual(set(hmm.start.transitions), set([States.Match])) self.assertEqual(hmm.end.silent, True) self.assertEqual(hmm.end.type, States.End) self.assertEqual(set(hmm.end.transitions), set([])) self.assertEqual(hmm.has_structure, True) self.assertEqual(hmm.chain().sequence, 'ERLRLRRDFLLIFKEGKSLQNEYFVVLFRKNGMDYSRLGIVVKRKFGKATRRNKLKRWVREIFRRNKGVIPKGFDIVVIPRKKLSEEFERVDFWTVREKLLNLLKRIEG') layer = hmm.layers[2] self.assertEqual(layer.rank, 2) self.assertAlmostEqual(layer.effective_matches, 6.9939, places=3) self.assertAlmostEqual(layer.effective_insertions, 0) self.assertAlmostEqual(layer.effective_deletions, 0) self.assertEqual(set(layer), set([States.Match, States.Insertion])) self.assertEqual(layer.residue.type, SequenceAlphabets.Protein.ARG) self.assertEqual(layer.residue.has_structure, True) self.assertEqual(layer.residue.atoms['CA'].vector.tolist(), [3.996, -10.515, 45.483]) self.assertEqual(layer.residue.torsion.psi, 72.153702504057748) self.assertEqual(layer.residue.secondary_structure.type, SecStructures.Coil) self.assertEqual(layer.residue.secondary_structure.end, 4) match = layer[States.Match] self.assertEqual(match.type, States.Match) self.assertEqual(match.rank, 2) self.assertEqual(match.background[SequenceAlphabets.Protein.ALA], 3706.0) self.assertEqual(match.emission[SequenceAlphabets.Protein.LYS], 3316.0) self.assertEqual(set(match.transitions), set([States.Match])) self.assertEqual(match.transitions[States.Match].predecessor, match) self.assertEqual(match.transitions[States.Match].successor.rank, 3) self.assertEqual(match.transitions[States.Match].successor.type, States.Match) self.assertEqual(repr(match.transitions[States.Match].type), 'M->M') self.assertEqual(match.transitions[States.Match].probability, 0.0) def testParseProbability(self): hmm = HHProfileParser(self.hhm, self.pdb).parse(ScoreUnits.Probability) self.assertEqual(hmm.score_units, ScoreUnits.Probability) layer = hmm.layers[2] self.assertAlmostEqual(layer.effective_matches, 6.9939, places=3) self.assertAlmostEqual(layer.effective_insertions, 0.0) self.assertAlmostEqual(layer.effective_deletions, 0.0) match = layer[States.Match] self.assertAlmostEqual(match.background[SequenceAlphabets.Protein.ALA], 0.07662, places=4) self.assertAlmostEqual(match.emission[SequenceAlphabets.Protein.LYS], 0.10041, places=4) self.assertAlmostEqual(match.transitions[States.Match].probability, 1.0) def testFormatStructure(self): with self.config.getTempStream() as tmp: p = HHProfileParser(self.hhm) p.format_structure(self.pdb, 'A', tmp.name) tmp.flush() hmm = HHProfileParser(self.hhm, tmp.name).parse() for layer in hmm.layers: residue = layer.residue self.assertEqual(residue.rank, layer.rank) self.assertEqual(residue.sequence_number, layer.rank) @test.unit class TestHHOutputParser(test.Case): def setUp(self): super(TestHHOutputParser, self).setUp() filename = self.config.getTestFile('d1ea0a1.hhr') content = open(filename).read() tmp = HHOutputParser(True) self.hitlist = tmp.parse_file(filename) self.hitlist2 = tmp.parse_string(content) def testParseFile(self): # header self.assertEqual(self.hitlist.command, './hhsearch -i /ebio/abt1/kopec/projects/hhpred_on_cluster/split_fastas/d1ea0a1.hhm -d /ebio/abt1/kopec/projects/hhpred_on_cluster/astral_scop70_all_beta_only_v1.75_hhpred_database.hhm') self.assertEqual(self.hitlist.query_name, 'd1ea0a1 b.80.4.1 (A:1203-1472) Alpha subunit of glutamate synthase, C-terminal domain {Azospirillum brasilense [TaxId: 192]}') self.assertEqual(self.hitlist.neff, float('5.2')) self.assertEqual(self.hitlist.searched_hmms, 2936) # alignments segments = list(self.hitlist[9].alignment.segments) self.assertEqual(len(segments), 3) for s, l in zip(segments, [(9, 21), (22, 35), (37, 52)]): self.assertEqual(s.start, l[0]) self.assertEqual(s.end, l[1]) self.assertEqual(s.end - s.start, l[1] - l[0]) # hits self.assertEqual(len(self.hitlist), 11) self.assertRaises(IndexError, self.hitlist.__getitem__, 20) self.assertEqual(self.hitlist[0].rank, 1) hit = self.hitlist[4] self.assertEqual(hit.rank, 5) self.assertEqual(hit.id, 'd1g3pa1') self.assertEqual(hit.start, 34) self.assertEqual(hit.end, 49) self.assertEqual(hit.qstart, 161) self.assertEqual(hit.qend, 176) self.assertEqual(hit.qlength, 270) self.assertEqual(hit.probability * 100, 35.1) self.assertEqual(hit.length, 16) self.assertEqual(hit.slength, 65) self.assertEqual(hit.evalue, 1.2) self.assertEqual(hit.pvalue, 0.00041) self.assertEqual(hit.score, 27.0) self.assertEqual(hit.identity, 31.0) self.assertEqual(hit.similarity, 0.659) self.assertEqual(hit.prob_sum, 13.1) def testParseString(self): # header self.assertEqual(self.hitlist.command, './hhsearch -i /ebio/abt1/kopec/projects/hhpred_on_cluster/split_fastas/d1ea0a1.hhm -d /ebio/abt1/kopec/projects/hhpred_on_cluster/astral_scop70_all_beta_only_v1.75_hhpred_database.hhm') self.assertEqual(self.hitlist.query_name, 'd1ea0a1 b.80.4.1 (A:1203-1472) Alpha subunit of glutamate synthase, C-terminal domain {Azospirillum brasilense [TaxId: 192]}') self.assertEqual(self.hitlist.neff, float('5.2')) self.assertEqual(self.hitlist.searched_hmms, 2936) # alignments segments = list(self.hitlist[9].alignment.segments) self.assertEqual(len(segments), 3) for s, l in zip(segments, [(9, 21), (22, 35), (37, 52)]): self.assertEqual(s.start, l[0]) self.assertEqual(s.end, l[1]) self.assertEqual(s.end - s.start, l[1] - l[0]) self.assertEqual(self.hitlist[9].score, s.score) self.assertEqual(self.hitlist[9].ss_score, s.ss_score) self.assertEqual(self.hitlist[9].probability, s.probability) # hits self.assertEqual(len(self.hitlist), 11) self.assertRaises(IndexError, self.hitlist.__getitem__, 20) self.assertEqual(self.hitlist[0].rank, 1) hit = self.hitlist[4] self.assertEqual(hit.rank, 5) self.assertEqual(hit.id, 'd1g3pa1') self.assertEqual(hit.start, 34) self.assertEqual(hit.end, 49) self.assertEqual(hit.qstart, 161) self.assertEqual(hit.qend, 176) self.assertEqual(hit.qlength, 270) self.assertEqual(hit.probability * 100, 35.1) self.assertEqual(hit.length, 16) self.assertEqual(hit.slength, 65) self.assertEqual(hit.evalue, 1.2) self.assertEqual(hit.pvalue, 0.00041) self.assertEqual(hit.score, 27.0) self.assertEqual(hit.identity, 31.0) self.assertEqual(hit.similarity, 0.659) self.assertEqual(hit.prob_sum, 13.1) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/wwpdb/0000755000000000000000000000000012300362004021274 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/wwpdb/__init__.py0000666000000000000000000005600312266476572023450 0ustar rootrootimport os import sys import csb.test as test from csb.bio.io.wwpdb import EntryID, StandardID, DegenerateID, SeqResID, InvalidEntryIDError, HeaderFormatError from csb.bio.io.wwpdb import RobustResidueMapper, FastResidueMapper, CombinedResidueMapper, ResidueMappingError, SparseChainSequence from csb.bio.io.wwpdb import StructureParser, RegularStructureParser, LegacyStructureParser, UnknownPDBResidueError from csb.bio.io.wwpdb import get, find, FileSystemStructureProvider, RemoteStructureProvider, CustomStructureProvider, StructureNotFoundError from csb.bio.sequence import SequenceAlphabets, ProteinAlphabet, SequenceTypes, RichSequence from csb.bio.structure import ChemElements, SecStructures, Structure, Chain @test.regression class TestBiomoleculeRegressions(test.Case): def testCommaSplitting(self): """ @see: [CSB 0000067] """ pdbfile = self.config.getTestFile('3shm_ca.pdb') parser = LegacyStructureParser(pdbfile) s1 = parser.parse_biomolecule(1, True) self.assertEqual(len(s1.chains), 60) self.assertEqual(s1.first_chain.id, 'A') @test.regression class TestSecStructureRegressions(test.Case): def testSecStructureParsing(self): """ @see: [CSB 0000045] """ pdbfile = self.config.getTestFile('1d3z.regular.pdb') structure = StructureParser(pdbfile).parse_structure(1) self.assertTrue(structure.chains['A'].secondary_structure is not None) @test.regression class TestMappingRegressions(test.Case): def testHetMapping(self): """ @see: [CSB 0000031] """ pdbfile = self.config.getTestFile('1d3z.regular.pdb') structure = StructureParser(pdbfile).parse_structure(1) residue = structure.chains['A'].find(26) self.assertTrue(residue.has_structure) self.assertTrue(residue.atoms.length > 0) for an in residue.atoms: self.assertTrue(residue[an].vector.tolist()) def testNonStandardResidueMapping(self): """ @see: [CSB 0000052] """ pdbfile = self.config.getTestFile('3p1u.pdb') chain = StructureParser(pdbfile).parse_structure().chains['A'] for residue in chain.residues: if residue.rank < 15: self.assertFalse(residue.has_structure) elif residue.rank in (15, 16): self.assertTrue(residue.has_structure) self.assertEqual(chain.residues[2].sequence_number, None) self.assertEqual(chain.residues[15].sequence_number, 39) self.assertEqual(chain.residues[16].sequence_number, 40) @test.unit class TestStructureParser(test.Case): def setUp(self): super(TestStructureParser, self).setUp() regular_file = self.config.getTestFile('1d3z.regular.pdb') legacy_file = self.config.getTestFile('1d3z.legacy.pdb') self.rp = StructureParser(regular_file) self.lp = StructureParser(legacy_file) def testFactory(self): self.assertTrue(isinstance(self.rp, RegularStructureParser)) self.assertTrue(isinstance(self.lp, LegacyStructureParser)) @test.unit class TestLegacyStructureParser(test.Case): def setUp(self): super(TestLegacyStructureParser, self).setUp() self.pdb = self.config.getTestFile('1d3z.legacy.pdb') self.parser = LegacyStructureParser(self.pdb) def testParseModels(self): ensemble = self.parser.parse_models() self.assertEqual(ensemble.models.length, 10) self.assertEqual(ensemble[0].model_id, 1) self.assertEqual(ensemble.models[1].model_id, 1) def testParseStructure(self): structure = self.parser.parse(model=1) self.assertEqual(self.parser.parse_structure().model_id, 1) self.assertEqual(structure.accession, '1d3z') self.assertEqual(structure.model_id, 1) # Chain level self.assertEqual(structure.chains.length, 1) self.assertEqual(len(structure.chains), 1) self.assertEqual(structure.first_chain.molecule_id, '1') self.assertEqual(structure.chains['A'].sequence, 'MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG') self.assertEqual(len(structure.chains['A']), 76) self.assertEqual(len(structure['A']), 76) # Residue level self.assertEqual(len(structure['A'][1:10]), 9) self.assertEqual(structure['A'][0].type, SequenceAlphabets.Protein.MET) self.assertEqual(structure['A'][0].label, 'MSE') self.assertEqual(structure['A'][1].label, 'GLN') self.assertTrue(structure['A'][0].is_modified) self.assertFalse(structure['A'][1].is_modified) # Atom level self.assertEqual(structure['A'][1].atoms['CA'].element, None) self.assertNotEqual(structure['A'][2].atoms['CA'].element, None) self.assertEqual(structure['A'][2].atoms['CA'].element, ChemElements.C) vector = [51.653, -89.304, 8.833] self.assertEqual(structure['A'][0]['CA'].vector.tolist(), vector) def testParseResidue(self): self.assertEqual(self.parser.parse_residue('AGM'), SequenceAlphabets.Protein.ARG.name) #@UndefinedVariable self.assertEqual(self.parser.parse_residue('AGM', as_type=SequenceTypes.Protein), SequenceAlphabets.Protein.ARG.name) #@UndefinedVariable self.assertRaises(UnknownPDBResidueError, self.parser.parse_residue, 'AGM', as_type=SequenceTypes.NucleicAcid) def testParseResidueSafe(self): self.assertEqual(self.parser.parse_residue_safe('AGM', as_type=None), SequenceAlphabets.Protein.ARG.name) #@UndefinedVariable self.assertEqual(self.parser.parse_residue_safe('AGM', as_type=SequenceTypes.Protein), SequenceAlphabets.Protein.ARG.name) #@UndefinedVariable self.assertEqual(self.parser.parse_residue_safe('AGM', as_type=SequenceTypes.NucleicAcid), SequenceAlphabets.Nucleic.Any.name) #@UndefinedVariable self.assertEqual(self.parser.parse_residue_safe('junk', as_type=SequenceTypes.Protein), SequenceAlphabets.Unknown.UNK.name) #@UndefinedVariable def testGuessSequenceType(self): self.assertEqual(self.parser.guess_sequence_type('AGM'), SequenceTypes.Protein) self.assertEqual(self.parser.guess_sequence_type('DOC'), SequenceTypes.NucleicAcid) self.assertRaises(UnknownPDBResidueError, self.parser.guess_sequence_type, 'junk') def testFileName(self): self.assertEqual(self.parser.filename, self.pdb) def testModels(self): self.assertEqual(self.parser.models(), list(range(1, 11))) def testParseBiomolecule(self): pdbfile = self.config.getTestFile('3p1u.pdb') parser = LegacyStructureParser(pdbfile) s2 = parser.parse_biomolecule(2) self.assertEqual(len(s2.chains), 1) self.assertEqual(s2.first_chain.id, 'B1') self.assertRaises(KeyError, parser.parse_biomolecule, 3) def testParseHetMolecules(self): with self.config.getTempStream() as tmp: tmp.write('HETATM 1 NA BLM A 1 -14.575 27.241 3.310 1.00 0.00 N ') tmp.flush() parser = LegacyStructureParser(tmp.name) self.assertRaises(HeaderFormatError, parser.parse_structure) del parser @test.unit class TestRegularStructureParser(test.Case): def setUp(self): super(TestRegularStructureParser, self).setUp() self.pdb = self.config.getTestFile('1d3z.regular.pdb') self.mapping = self.config.getTestFile('mapping.pdb') self.parser = RegularStructureParser(self.pdb) def testMapper(self): p = RegularStructureParser(self.pdb, mapper=None) self.assertTrue(isinstance(p.mapper, CombinedResidueMapper)) p.mapper = FastResidueMapper() self.assertTrue(isinstance(p.mapper, FastResidueMapper)) def testCombinedMapping(self): # default mapper c = self.parser.parse(self.mapping)['E'] self.assertEqual(c.residues[14].type, ProteinAlphabet.GLU) self.assertEqual(c.residues[15].type, ProteinAlphabet.GLU) self.assertEqual(c.residues[16].type, ProteinAlphabet.THR) self.assertEqual(4, sum([1 for r in c if r.has_structure])) # explicit combined mapper self.parser.mapper = CombinedResidueMapper() c = self.parser.parse(self.mapping)['E'] self.assertEqual(4, sum([1 for r in c if r.has_structure])) def testFastMapping(self): self.parser.mapper = FastResidueMapper() self.assertRaises(ResidueMappingError, self.parser.parse, self.mapping) mapping2 = self.config.getTestFile('mapping2.pdb') c = self.parser.parse(mapping2)['E'] self.assertEqual(2, sum([1 for r in c if r.has_structure])) def testRobustMapping(self): mapping3 = self.config.getTestFile('mapping3.pdb') self.parser.mapper = RobustResidueMapper() self.assertRaises(ResidueMappingError, self.parser.parse, mapping3) c = self.parser.parse(self.mapping)['E'] self.assertEqual(4, sum([1 for r in c if r.has_structure])) def testParseModels(self): ensemble = self.parser.parse_models() self.assertEqual(ensemble.models.length, 10) self.assertEqual(ensemble[0].model_id, 1) self.assertEqual(ensemble.models[1].model_id, 1) self.assertRaises(ValueError, self.parser.parse_models, (999, 1000)) pdb = self.config.getTestFile('3p1u.pdb') ensemble = RegularStructureParser(pdb).parse_models() self.assertEqual(ensemble.models.length, 1) self.assertEqual(ensemble[0].model_id, 1) self.assertEqual(ensemble[0].resolution, 2.05) def testParseStructure(self): structure = self.parser.parse(model=2) self.assertEqual(self.parser.parse_structure().model_id, 1) self.assertEqual(structure.resolution, None) self.assertEqual(structure.accession, '1d3z') self.assertEqual(structure.model_id, 2) # Chain level self.assertEqual(structure.chains.length, 1) self.assertEqual(len(structure.chains), 1) self.assertEqual(structure.chains['A'].sequence, 'MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG') self.assertEqual(structure.chains['A'].sequence, ''.join([str(r.type) for r in structure.chains['A'] if r.has_structure])) ss = structure.chains['A'].secondary_structure self.assertEqual(ss.to_string(), '-EEEEE-----EEEEE-----HHHHHHHHHHHHHH-HHH-EEEEE--EE------HHHHH-----EEEEEE') self.assertEqual(len(ss.scan(1, 99, filter=SecStructures.Helix)), 3) self.assertEqual(ss[1].start, 2) self.assertEqual(ss[1].end, 6) self.assertEqual(len(structure.chains['A']), 76) self.assertEqual(len(structure['A']), 76) # Residue level self.assertEqual(len(structure['A'][1:10]), 9) self.assertEqual(structure['A'][0].type, SequenceAlphabets.Protein.MET) self.assertEqual(structure['A'][0].label, 'MSE') self.assertEqual(structure['A'][1].label, 'GLN') # Atom vector = [52.647, -87.443, 9.674] self.assertEqual(structure['A'][0]['CA'].vector.tolist(), vector) def testParseResidue(self): self.assertEqual(self.parser.parse_residue('AGM'), SequenceAlphabets.Protein.ARG.name) #@UndefinedVariable self.assertEqual(self.parser.parse_residue('AGM', as_type=SequenceTypes.Protein), SequenceAlphabets.Protein.ARG.name) #@UndefinedVariable self.assertRaises(UnknownPDBResidueError, self.parser.parse_residue, 'AGM', as_type=SequenceTypes.NucleicAcid) def testParseResidueSafe(self): self.assertEqual(self.parser.parse_residue_safe('AGM', as_type=None), SequenceAlphabets.Protein.ARG.name) #@UndefinedVariable self.assertEqual(self.parser.parse_residue_safe('AGM', as_type=SequenceTypes.Protein), SequenceAlphabets.Protein.ARG.name) #@UndefinedVariable self.assertEqual(self.parser.parse_residue_safe('AGM', as_type=SequenceTypes.NucleicAcid), SequenceAlphabets.Nucleic.Any.name) #@UndefinedVariable self.assertEqual(self.parser.parse_residue_safe('junk', as_type=SequenceTypes.Protein), SequenceAlphabets.Unknown.UNK.name) #@UndefinedVariable def testGuessSequenceType(self): self.assertEqual(self.parser.guess_sequence_type('AGM'), SequenceTypes.Protein) self.assertEqual(self.parser.guess_sequence_type('DOC'), SequenceTypes.NucleicAcid) self.assertRaises(UnknownPDBResidueError, self.parser.guess_sequence_type, 'junk') def testFileName(self): self.assertEqual(self.parser.filename, self.pdb) def testModels(self): self.assertEqual(self.parser.models(), list(range(1, 11))) @test.unit class TestFastResidueMapper(test.Case): def setUp(self): super(TestFastResidueMapper, self).setUp() self.mapper = FastResidueMapper() def _build(self, string): id = str(hash(string)) seq = RichSequence(id, "", string, SequenceTypes.Protein) return SparseChainSequence.create(Chain.from_sequence(seq)) def testMap(self): ref = self._build("ZABCD") sparse = self._build("AC") self.assertRaises(ResidueMappingError, self.mapper.map, sparse, ref) sparse.residues[2].id = (22, None) result = self.mapper.map(sparse, ref) self.assertEqual(result.sequence, "-A-C-") def testModifiedResidueMapping(self): """ Strictly speaking, this is a regression test. But it so essential that we should keep it here. @see: [csb: 19] """ pdb = self.config.getTestFile('modified.pdb') structure = StructureParser(pdb, mapper=self.mapper).parse_structure() chain = structure.first_chain self.assertFalse(chain.residues[1].has_structure) self.assertEqual(chain.residues[1].label, "MET") self.assertTrue(chain.residues[19].has_structure) self.assertEqual(chain.residues[19].label, "MSE") @test.unit class TestRobustResidueMapper(TestFastResidueMapper): def setUp(self): super(TestRobustResidueMapper, self).setUp() self.mapper = RobustResidueMapper() def testMap(self): ref = self._build("ABCD") sparse = self._build("EF") self.assertRaises(ResidueMappingError, self.mapper.map, sparse, ref) ref = self._build("ZABCD") sparse = self._build("AC") result = self.mapper.map(sparse, ref) self.assertEqual(result.sequence, "-A-C-") def testModifiedResidueMapping(self): pdb = self.config.getTestFile('modified2.pdb') structure = StructureParser(pdb, mapper=self.mapper).parse_structure() chain = structure.first_chain self.assertTrue(chain.residues[1].has_structure) self.assertEqual(chain.residues[1].label, "MSE") self.assertFalse(chain.residues[19].has_structure) self.assertEqual(chain.residues[19].label, "MET") @test.unit class TestCombinedResidueMapper(TestFastResidueMapper): def setUp(self): super(TestCombinedResidueMapper, self).setUp() self.mapper = CombinedResidueMapper() def testMap(self): ref = self._build("ZABCD") sparse = self._build("AC") result = self.mapper.map(sparse, ref) self.assertEqual(result.sequence, "-A-C-") @test.unit class TestFileSystemProvider(test.Case): def setUp(self): super(TestFileSystemProvider, self).setUp() self.path = self.config.data self.provider = FileSystemStructureProvider() self.provider.add(self.path) def testAdd(self): self.assertEqual(len(self.provider.paths), 1) self.provider.add('.') self.assertEqual(self.provider.paths[1], '.') self.assertEqual(len(self.provider.paths), 2) self.assertRaises(IOError, self.provider.add, 'non-exi$ting path') def testRemove(self): self.assertEqual(len(self.provider.paths), 1) self.provider.remove(self.path) self.assertEqual(len(self.provider.paths), 0) self.assertRaises(ValueError, self.provider.remove, 'non-exi$ting path') def testFind(self): f1 = self.provider.find('3p1u') f2 = self.config.getTestFile('3p1u.pdb') self.assertEqual(os.path.abspath(f1), os.path.abspath(f2)) self.assertEqual(None, self.provider.find('$')) def testGet(self): s = self.provider.get('3p1u') self.assertEqual(s.accession, '3p1u') self.assertTrue(isinstance(s, Structure)) self.assertRaises(StructureNotFoundError, self.provider.get, '$') @test.unit class TestCustomProvider(test.Case): def setUp(self): super(TestCustomProvider, self).setUp() self.path = self.config.getTestFile('3p1u.pdb') self.provider = CustomStructureProvider({'3p1u': self.path}) def testAdd(self): self.assertEqual(len(self.provider.paths), 1) self.assertEqual(self.provider.paths[0], self.path) self.provider.add('test', self.config.getTestFile('d1nz0a_.pdb')) self.assertEqual(len(self.provider.paths), 2) self.assertRaises(IOError, self.provider.add, 'test', 'non-exi$ting path') def testRemove(self): self.assertEqual(len(self.provider.paths), 1) self.provider.remove('3p1u') self.assertEqual(len(self.provider.paths), 0) self.assertRaises(ValueError, self.provider.remove, '$') def testFind(self): f1 = self.provider.find('3p1u') f2 = self.config.getTestFile('3p1u.pdb') self.assertEqual(os.path.abspath(f1), os.path.abspath(f2)) self.assertEqual(None, self.provider.find('$')) def testGet(self): s = self.provider.get('3p1u') self.assertEqual(s.accession, '3p1u') self.assertTrue(isinstance(s, Structure)) self.assertRaises(StructureNotFoundError, self.provider.get, '$') @test.unit class TestRemoteProvider(test.Case): def setUp(self): super(TestRemoteProvider, self).setUp() self.provider = RemoteStructureProvider() def testGet(self): s = self.provider.get('3p1u') self.assertEqual(s.accession, '3p1u') self.assertTrue(isinstance(s, Structure)) self.provider.prefix = 'http://www.google.com/NotExisting' self.assertRaises(StructureNotFoundError, self.provider.get, 'NoSuchFile') @test.functional class TestGet(test.Case): def runTest(self): structure = get('1d3z') self.assertEqual(structure.accession, '1d3z') # Chain level self.assertEqual(structure.chains.length, 1) self.assertEqual(len(structure.chains), 1) self.assertEqual(len(structure.chains['A']), 76) self.assertEqual(len(structure['A']), 76) # Residue level self.assertEqual(len(structure['A'][1:10]), 9) self.assertEqual(structure['A'][0].type,SequenceAlphabets.Protein.MET) @test.functional class TestFind(test.Case): def runTest(self): f2 = find('3p1u', [self.config.data]) f1 = self.config.getTestFile('3p1u.pdb') self.assertEqual(os.path.abspath(f1), os.path.abspath(f2)) self.assertEqual(None, find('$', self.config.data)) @test.unit class TestEntryID(test.Case): def setUp(self): super(TestEntryID, self).setUp() def testFactory(self): self.assertTrue(isinstance(EntryID.create('abcdE'), StandardID)) self.assertTrue(isinstance(EntryID.create('abcdddE'), DegenerateID)) self.assertTrue(isinstance(EntryID.create('abcd_E'), SeqResID)) @test.unit class TestStandardID(test.Case): def setUp(self): super(TestStandardID, self).setUp() self.id = StandardID('abCdE') self.accession = 'abcd' self.chain = 'E' def testAccession(self): self.assertEqual(self.id.accession, self.accession) def testChain(self): self.assertEqual(self.id.chain, self.chain) def testEntryID(self): self.assertEqual(self.id.entry_id, self.accession + self.chain) def testFormat(self): self.assertEqual(self.id.format(), self.accession + self.chain) def testConstructor(self): self.assertRaises(InvalidEntryIDError, StandardID, 'aE') @test.unit class TestDegenerateID(TestStandardID): def setUp(self): super(TestDegenerateID, self).setUp() self.id = DegenerateID('abCdddE') self.accession = 'abcddd' self.chain = 'E' @test.unit class TestSeqResID(TestStandardID): def setUp(self): super(TestSeqResID, self).setUp() self.id = SeqResID('abCd_E') def testFormat(self): self.assertEqual(self.id.format(), 'abcd_E') def testConstructor(self): self.assertRaises(InvalidEntryIDError, SeqResID, 'abcdE') @test.custom def TestPDB(): import glob class PDBTestCase(test.Case): def runTest(self): try: StructureParser(self.entry).parse_structure() except: sys.stdout.write("\n{0}\n".format(self.entry)) self.reRaise([self.entry]) var = 'PDBMASK' suite = test.unittest.TestSuite() if var in os.environ: for entry in glob.glob(os.environ[var]): case = PDBTestCase() case.entry = entry suite.addTest(case) return suite if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/whatif/0000755000000000000000000000000012300362004021433 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/whatif/__init__.py0000666000000000000000000000132312266476572023602 0ustar rootrootimport csb.test as test from csb.bio.io.whatif import WhatCheckParser @test.functional class TestWhatCheckParser(test.Case): def setUp(self): super(TestWhatCheckParser, self).setUp() self.file = self.config.getTestFile('pdbout.txt') self.parser = WhatCheckParser() def testParse(self): res = self.parser.parse(self.file) self.assertEqual(res['rama_z_score'], -4.617) self.assertEqual(res['bb_z_score'], -1.421) self.assertEqual(res['1st_packing_z_score'], -3.436) self.assertEqual(res['2nd_packing_z_score'], -4.424) self.assertEqual(res['rotamer_score'], -2.103) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/clans/0000755000000000000000000000000012300362004021251 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/clans/__init__.py0000666000000000000000000004043312266476572023425 0ustar rootrootimport csb.test as test from csb.bio.io import ClansParser from csb.bio.io.clans import Clans, ClansEntry, ClansParams, ClansSeqgroup,\ Color, ClansEntryCollection, ClansSeqgroupCollection, DuplicateEntryError,\ DuplicateEntryNameError @test.unit class TestClansColor(test.Case): def setUp(self): super(TestClansColor, self).setUp() def testColorInit(self): color = Color() self.assertEqual(color.r, 0) self.assertEqual(color.g, 0) self.assertEqual(color.b, 0) def testColorSetter(self): color = Color() for color_name in ('r', 'g', 'b'): self.assertRaises(ValueError, color.__setattr__, color_name, -1) self.assertRaises(ValueError, color.__setattr__, color_name, 256) def testParseClansColorWithCorrectInput(self): correct_input = '83;92;3' color = Color.from_string(correct_input) self.assertEqual(color.r, 83) self.assertEqual(color.g, 92) self.assertEqual(color.b, 3) def testParseClansColorWithWrongInput(self): color = Color() wrong_input_1 = (83, 92, 3) self.assertRaises(TypeError, color.from_string, wrong_input_1) wrong_input_2 = '83;92;3;' self.assertRaises(ValueError, color.from_string, wrong_input_2) wrong_input_3 = '83;92' self.assertRaises(ValueError, color.from_string, wrong_input_3) def testToClansColor(self): color = Color() self.assertEqual(color.to_clans_color(), '0;0;0;255') testValues = (83, 92, 3, 87) color.r = testValues[0] color.g = testValues[1] color.b = testValues[2] color.a = testValues[3] self.assertEqual(color.to_clans_color(), ';'.join(map(str, testValues))) @test.functional class TestClansParams(test.Case): def setUp(self): super(TestClansParams, self).setUp() def testInstatiation(self): cp = ClansParams() for attribute_name, default_value in cp._DEFAULTS.items(): if attribute_name == 'colors': continue self.assertEqual(cp.__getattribute__(attribute_name), default_value) def testUnknownParamFail(self): self.assertRaises(KeyError, ClansParams, **{'unknownParam': True}) def testForbiddenAssignments(self): self.assertRaises(ValueError, ClansParams, **{'attfactor': 'a'}) self.assertRaises(ValueError, ClansParams, **{'attvalpow': 'a'}) self.assertRaises(ValueError, ClansParams, **{'avgfoldchange': 'a'}) self.assertRaises(ValueError, ClansParams, **{'blastpath': 3}) self.assertRaises(ValueError, ClansParams, **{'cluster2d': 'a'}) self.assertRaises(ValueError, ClansParams, **{'colors': 'a'}) self.assertRaises(ValueError, ClansParams, **{'complexatt': 'a'}) self.assertRaises(ValueError, ClansParams, **{'cooling': 'a'}) self.assertRaises(ValueError, ClansParams, **{'currcool': 'a'}) self.assertRaises(ValueError, ClansParams, **{'dampening': 'a'}) self.assertRaises(ValueError, ClansParams, **{'dotsize': 'a'}) self.assertRaises(ValueError, ClansParams, **{'formatdbpath': 3}) self.assertRaises(ValueError, ClansParams, **{'groupsize': 'a'}) self.assertRaises(ValueError, ClansParams, **{'maxmove': 'a'}) self.assertRaises(ValueError, ClansParams, **{'minattract': 'a'}) self.assertRaises(ValueError, ClansParams, **{'ovalsize': 'a'}) self.assertRaises(ValueError, ClansParams, **{'pval': 'a'}) self.assertRaises(ValueError, ClansParams, **{'repfactor': 'a'}) self.assertRaises(ValueError, ClansParams, **{'repvalpow': 'a'}) self.assertRaises(ValueError, ClansParams, **{'showinfo': 'a'}) self.assertRaises(ValueError, ClansParams, **{'usefoldchange': 'a'}) self.assertRaises(ValueError, ClansParams, **{'usescval': 'a'}) self.assertRaises(ValueError, ClansParams, **{'zoom': 'a'}) @test.functional class TestClans(test.Case): def setUp(self): super(TestClans, self).setUp() def testClansInit(self): ''' Test creating an empty L{Clans} instance. ''' c = Clans() param_names = ['attfactor', 'attvalpow', 'avgfoldchange', 'blastpath', 'cluster2d', 'colors', 'complexatt', 'cooling', 'currcool', 'dampening', 'dotsize', 'formatdbpath', 'groupsize', 'maxmove', 'minattract', 'ovalsize', 'pval', 'repfactor', 'repvalpow', 'showinfo', 'usefoldchange', 'usescval', 'zoom'] for param_name in param_names: self.assertTrue(hasattr(c.params, param_name)) self.assertEqual(c.filename, None) self.assertEqual(c.rotmtx.shape, (3, 3)) self.assertEqual(len(c.entries), 0) self.assertEqual(len(c.seqgroups), 0) self.assertTrue(isinstance(c.entries, ClansEntryCollection)) self.assertTrue(isinstance(c.seqgroups, ClansSeqgroupCollection)) def testClansEntryAddingAndSorting(self): c = Clans() names = ['a', 'b', 'c', 'd', 'e', 'f', 'g'] shuffled_names = ['g', 'f', 'b', 'd', 'e', 'c', 'a'] for name in shuffled_names: c.add_entry(ClansEntry(name=name)) c.sort() for i, e in enumerate(c): self.assertEqual(e.name, names[i]) def testClansEntrySortingWithCustomKeyFunction(self): c = Clans() sequences = ['a', 'b', 'c', 'd', 'e', 'f', 'g'] shuffled_sequences = ['g', 'f', 'b', 'd', 'e', 'c', 'a'] for i, sequence in enumerate(sequences): c.add_entry(ClansEntry(name=str(i), seq=shuffled_sequences[i])) custom_key_function = lambda e: e.seq # sort by sequence instead of name c.sort(key=custom_key_function) for i, e in enumerate(c): self.assertEqual(e.seq, sequences[i]) def testGetEntry(self): c = Clans() ## get non-existant entry from empty clans instance self.assertRaises(ValueError, c.get_entry, 'a') names = ['a', 'b', 'c', 'd', 'e', 'f', 'g'] entries = [ClansEntry(name=name) for name in names] [c.add_entry(e) for e in entries] ## check whether entries fetched by name match those created for i, name in enumerate(names): self.assertEqual(c.get_entry(name), entries[i]) ## check pedantic flag for duplicate name='a' entries c.add_entry(ClansEntry(name='a')) self.assertTrue(c.get_entry('a', False).name == 'a') self.assertRaises(DuplicateEntryNameError, c.get_entry, 'a', True) def testDuplicateEntryError(self): c = Clans() e = ClansEntry(name='a', seq='A', coords=(1., 1., 1.)) c.add_entry(e) c.add_entry(e) original_length = len(c) self.assertRaises(DuplicateEntryError, c._update_index) self.assertEqual(original_length, len(c)) @test.functional class TestClansSeqgroup(test.Case): def setUp(self): super(TestClansSeqgroup, self).setUp() def testInit(self): sg = ClansSeqgroup() self.assertTrue(sg.is_empty()) def testAddingAndRemovingSeqgroups(self): c = Clans() names = ['a', 'b', 'c', 'd', 'e', 'f', 'g'] for i, name in enumerate(names): c.add_group(ClansSeqgroup(name=name)) self.assertEqual(len(c.seqgroups), i + 1) removed = 0 while len(c.seqgroups) != 0: c.remove_group(c.seqgroups[-1]) removed += 1 self.assertEqual(removed, len(names)) self.assertEqual(len(c.seqgroups), 0) testGroup = ClansSeqgroup() self.assertRaises(TypeError, testGroup.add, 23) self.assertRaises(TypeError, testGroup.remove, 23) def testAppendingSeqgroupsFromOtherInstance(self): source = Clans() source_entry1 = ClansEntry(name='X', seq='S') source_entry2 = ClansEntry(name='A', seq='S') source.add_entry(source_entry1) source.add_entry(source_entry2) seqgroup_names_to_transfer = ['a', 'b', 'c', 'd', 'e', 'f', 'g'] for i, name in enumerate(seqgroup_names_to_transfer): sg = ClansSeqgroup(name=name) sg.add(source_entry1) source.add_group(sg) seqgroup_names_to_omit = ['x', 'y', 'z'] for i, name in enumerate(seqgroup_names_to_omit): sg = ClansSeqgroup(name=name) sg.add(source_entry2) source.add_group(sg) target = Clans() # different seq is tolerated, only name identity is checked target_entry = ClansEntry(name='X', seq='Q') target.add_entry(target_entry) self.assertEqual(source[0].name, target[0].name) target.append_groups_from(source) ## each group should have exactly one member self.assertEqual(len(set([len(group.members) for group in target.seqgroups])), 1) ## all groups of seqgroup_names should have been transferred self.assertEqual(len(target.seqgroups), len(seqgroup_names_to_transfer)) self.assertEqual([group.name for group in target.seqgroups], seqgroup_names_to_transfer) ## the ones from seqgroup_names_to_omit should not be there self.assertEqual(len([group.name for group in target.seqgroups if group.name in seqgroup_names_to_omit]), 0) def testAddingClansEntries(self): c = Clans() sg = ClansSeqgroup() c.add_group(sg) e = ClansEntry() c.add_entry(e) ## add entry to seqgroup sg.add(e) self.assertEqual(len(sg), 1) self.assertEqual(len(e.groups), 1) ## adding the same entry is forbidden self.assertRaises(ValueError, sg.add, e) ## adding s.th. else than a ClansEntry self.assertRaises(TypeError, sg.add, 23) def testRemovingClansEntries(self): c = Clans() sg = ClansSeqgroup() c.add_group(sg) e = ClansEntry() c.add_entry(e) sg.add(e) sg.remove(e) self.assertEqual(len(sg), 0) self.assertEqual(len(e.groups), 0) self.assertRaises(TypeError, sg.remove, 23) self.assertRaises(ValueError, sg.remove, e) @test.functional class TestClansParser(test.Case): def setUp(self): super(TestClansParser, self).setUp() self.filename = self.config.getTestFile('out.clans') def testPrematureGetter(self): ''' Test whether the premature (before parsing) access to clans_instance is properly handled. ''' cp = ClansParser() self.assertRaises(ValueError, cp.__getattribute__, 'clans_instance') def testParseFile(self): ''' Test parsing of a small dummy file with known values ''' from numpy import array cp = ClansParser() self.clans_instance = cp.parse_file(self.filename) self.assertEqual(len(self.clans_instance), 41) self.assertRaises(IndexError, self.clans_instance.__getitem__, 41) correct_rotmtx = array([[0.75614862, 0.65439992, 0.], [-0.65439992, 0.75614862, 0.], [0., 0., 1.]]) self.assertEqual(self.clans_instance.rotmtx.shape, (3, 3)) self.assertTrue( (self.clans_instance.rotmtx - correct_rotmtx < 1e-6).all()) self.assertEqual(len(self.clans_instance.seqgroups), 4) seqgroup_names = ('insect hypoth. protein (2 copies, C term)', 'allergens >= xyz', 'empty group WITH terminal semicolon in numbers line', 'empty group WITHOUT terminal semicolon in numbers line') seqgroup_sizes = (20, 17, 0, 0) for i, seqgroup in enumerate(self.clans_instance.seqgroups): self.assertEqual(len(seqgroup), seqgroup_sizes[i]) self.assertEqual(seqgroup.name, seqgroup_names[i]) @test.functional class TestClansFileWriter(test.Case): def setUp(self): super(TestClansFileWriter, self).setUp() self.filename = self.config.getTestFile('out.clans') self.temp = self.config.getTempStream() def testWrittenIsIdenticalToOriginal(self): cp = ClansParser() clans_instance = cp.parse_file(self.filename) clans_instance.write(self.temp.name) self.temp.flush() with open(self.filename) as original_file: original_lines = original_file.readlines() with open(self.temp.name) as written_file: written_lines = written_file.readlines() self.assertEqual(len(original_lines), len(written_lines)) in_hsps = False start_tag_hsp = '\n' end_tag_hsp = '\n' in_seqgroups = False start_tag_seqgroups = '\n' end_tag_seqgroups = '\n' colorarr_tag = 'colorarr=' color_tag = 'color=' for i, original_line in enumerate(original_lines): if original_line == start_tag_hsp: in_hsps = True continue if original_line == end_tag_hsp: in_hsps = False continue if original_line == start_tag_seqgroups: in_seqgroups = True continue if original_line == end_tag_seqgroups: in_seqgroups = False continue if original_line.startswith(colorarr_tag): ## remove colorarr_tag from beginning of line original_line = original_line[len(colorarr_tag):].strip().strip(':') self.assertTrue(written_lines[i].startswith(colorarr_tag)) written_line = written_lines[i][len(colorarr_tag):].strip().strip(':') original_colors = original_line.replace('(', ''). replace(')', '').split(':') written_colors = written_line.replace('(', ''). replace(')', '').split(':') self.assertEqual(len(original_colors), len(written_colors)) for j, original_color_string in enumerate(original_colors): original_color = Color.from_string(original_color_string) written_color = Color.from_string(written_colors[j]) self.assertEqual(original_color.r, written_color.r) self.assertEqual(original_color.g, written_color.g) self.assertEqual(original_color.b, written_color.b) self.assertEqual(original_color.a, written_color.a) continue if original_line.startswith(color_tag): original_color_string = original_line[len(color_tag):].strip() self.assertTrue(written_lines[i].startswith(color_tag)) written_color_string = written_lines[i][len(color_tag):].strip() original_color = Color.from_string(original_color_string) written_color = Color.from_string(written_color_string) self.assertEqual(original_color.r, written_color.r) self.assertEqual(original_color.g, written_color.g) self.assertEqual(original_color.b, written_color.b) self.assertEqual(original_color.a, written_color.a) continue if in_hsps: original_start_end, original_value \ = original_line.strip().split(':') written_start_end, written_value \ = written_lines[i].strip().split(':') self.assertEqual(original_start_end, written_start_end) self.assertTrue((float(original_value) - float(written_value)) < 1e-6) elif in_seqgroups and (original_line == 'numbers=\n'): ## a terminal semicolon is added by the ClansWriter self.assertEqual(original_line.strip() + ';', written_lines[i].strip()) else: self.assertEqual(original_line, written_lines[i]) def tearDown(self): self.temp.close() if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/__init__.py0000666000000000000000000000000112266476572022310 0ustar rootroot python-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/fasta/0000755000000000000000000000000012300362004021247 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/bio/io/fasta/__init__.py0000666000000000000000000002600412266476572023421 0ustar rootrootimport csb.test as test import csb.core from csb.bio.io.wwpdb import FileSystemStructureProvider from csb.bio.io.fasta import SequenceParser, PDBSequenceParser, SequenceAlignmentReader, StructureAlignmentFactory, OutputBuilder from csb.bio.sequence import AbstractSequence, Sequence, SequenceTypes, ProteinAlphabet, DuplicateSequenceError, SequenceError from csb.bio.sequence import AlignmentFormats, SequenceAlignment, A3MAlignment @test.unit class TestSequenceParser(test.Case): def setUp(self): super(TestSequenceParser, self).setUp() self.parser = SequenceParser(product=Sequence) self.file = self.config.getTestFile('test.fa') self.data = open(self.file).read() def testParseFile(self): s = self.parser.parse_file(self.file) self.assertEqual(len(s), 3) self.assertTrue(isinstance(s[0], Sequence)) self.assertEqual(s[0].id, 'gi|148654187') self.assertEqual(s[2].sequence, 'RLSRSHEFQRLRREGTRVRSGYLwCVMLQDPSLPGPAVAFAIGRPFGSAVRRNRLRRQLRSILSDRESAMGGGMFLIGVNNPHRDLPMPSFAQLTHDIDEILNK') self.assertEqual(s[1].header, 'gi|142801636|gb|EDA68688.1 hypothetical protein GOS_1956086') def testParseString(self): s = self.parser.parse_string(self.data) self.assertEqual(len(s), 3) self.assertTrue(isinstance(s[0], Sequence)) self.assertEqual(s[0].id, 'gi|148654187') self.assertEqual(s[2].sequence, 'RLSRSHEFQRLRREGTRVRSGYLwCVMLQDPSLPGPAVAFAIGRPFGSAVRRNRLRRQLRSILSDRESAMGGGMFLIGVNNPHRDLPMPSFAQLTHDIDEILNK') self.assertEqual(s[1].header, 'gi|142801636|gb|EDA68688.1 hypothetical protein GOS_1956086') def testRead(self): for s in self.parser.read(self.file): self.assertTrue(s.id.startswith('gi')) @test.unit class TestPDBSequenceParser(test.Case): def setUp(self): super(TestPDBSequenceParser, self).setUp() self.protein = '>3bx6_A mol:protein length:192 ALPHA-1-ACID GLYCOPROTE\nAB-CD' self.nucleic = '>3bx6_A mol:na length:192 ALPHA-1-ACID GLYCOPROTE\nAB-CD' self.parser = PDBSequenceParser() def testReadJunk(self): self.assertRaises(ValueError, self.parser.read_sequence, '>junk') def testReadNucleicSequence(self): s = self.parser.read_sequence(self.nucleic) self.assertEqual(s.id, '3bx6A') self.assertEqual(s.header, '3bx6_A mol:na length:192 ALPHA-1-ACID GLYCOPROTE') self.assertEqual(s.sequence, 'AB-CD') self.assertEqual(s.type, SequenceTypes.NucleicAcid) def testReadProteinSequence(self): s = self.parser.read_sequence(self.protein) self.assertEqual(s.id, '3bx6A') self.assertEqual(s.header, '3bx6_A mol:protein length:192 ALPHA-1-ACID GLYCOPROTE') self.assertEqual(s.sequence, 'AB-CD') def testParseString(self): string = '{0}\n{1}'.format(self.nucleic, self.protein) seqs = self.parser.parse_string(string) self.assertEqual(len(seqs), 2) self.assertEqual(seqs[0].type, SequenceTypes.NucleicAcid) self.assertEqual(seqs[1].type, SequenceTypes.Protein) @test.unit class TestSequenceAlignmentReader(test.Case): def setUp(self): super(TestSequenceAlignmentReader, self).setUp() self.reader = SequenceAlignmentReader() self.a3m = self.config.getContent('d1nz0a_.a3m') self.fasta = self.config.getContent('d1nz0a_.mfasta') @property def size(self): return 9 def testReadFASTA(self): ali = self.reader.read_fasta(self.fasta) self.assertEqual(ali.size, self.size) self.assertEqual(ali.length, 135) self.assertEqual(ali.rows[5].id, 'gi|139352214|gb|ECE59672.1|(37-150:150)') self.assertEqual(ali.rows[1].sequence, 'ERLRLRRDFLLIFKEG-KSLQNEYF-V---VLFRK--N------GMD---YSRLGIVV-KRK-FGKATRRNKLKRWVR---EIFRRNKGVI---PKGFDIVVIPRK--KLSEEFERVDFWTVREKLLNLLKRIEG') string = ali.format(AlignmentFormats.FASTA, headers=True).strip() self.assertEqual(string, self.fasta.strip()) def testReadA3M(self): ali = self.reader.read_a3m(self.a3m) self.assertEqual(ali.size, self.size) self.assertEqual(ali.length, 135) self.assertEqual(ali.rows[5].id, 'gi|139352214|gb|ECE59672.1|(37-150:150)') self.assertEqual(ali.rows[3].sequence, '-RLTSSKDWKEVRTRG.RCSRSSFA.T...ICVLF..E......GES...E-KFGFAA.AKS.IGSVAKRNRAKRRLR...EAFRQTYKFG...SKPCLVIAIA--..--GPECLTMDFQELKSKL---------') string = ali.format(AlignmentFormats.A3M, headers=True).strip() self.assertEqual(string, self.a3m.strip()) string = ali.format(AlignmentFormats.FASTA, headers=True).strip() self.assertEqual(string, self.fasta.strip()) @test.unit class TestNonStrictAlignmentReader(TestSequenceAlignmentReader): def setUp(self): super(TestSequenceAlignmentReader, self).setUp() self.reader = SequenceAlignmentReader(strict=False) self.strict = SequenceAlignmentReader(strict=True) self.a3m = '{0}\n{0}'.format(self.config.getContent('d1nz0a_.a3m')) self.fasta = '{0}\n{0}'.format(self.config.getContent('d1nz0a_.mfasta')) @property def size(self): return super(TestNonStrictAlignmentReader, self).size * 2 def testStrict(self): self.assertRaises(DuplicateSequenceError, self.strict.read_fasta, self.fasta) self.assertRaises(DuplicateSequenceError, self.strict.read_a3m, self.a3m) @test.unit class TestStructureAlignmentFactory(test.Case): def setUp(self): super(TestStructureAlignmentFactory, self).setUp() self.provider = FileSystemStructureProvider(self.config.data) self.provider.add_template('{id}.regular.pdb') self.factory = StructureAlignmentFactory(self.provider) self.fasta = self.config.getContent('struct.ali.mfasta') def testMakeAlignment(self): ali = self.factory.make_alignment(self.fasta) self.assertEqual(ali.format().strip(), self.fasta.strip()) self.assertEqual(ali.rows[1].columns[1].residue.type, ProteinAlphabet.GLU) self.assertEqual(ali.rows[2].columns[12].residue.atoms['CA'].vector[0], 58.911000000000001) def testMakeEntry(self): row = Sequence('1d3zA', '', 'DTI--ENVK', SequenceTypes.Protein) chain = self.provider.get('1d3z').chains['A'] entry = self.factory.make_entry(row, chain) self.assertEqual(row.sequence, entry.sequence) self.assertEqual(row.residues[4].type, ProteinAlphabet.GAP) self.assertEqual(row.residues[5].type, ProteinAlphabet.GAP) row = Sequence('1d3zA', '', 'DBUG-ENVK', SequenceTypes.Protein) self.assertRaises(SequenceError, self.factory.make_entry, row, chain) @test.unit class TestOutputBuilder(test.Case): def testCreate(self): sequence = Sequence('s1', 's1', 'ABC', SequenceTypes.Protein) with self.config.getTempStream() as tmp: for format in csb.core.Enum.members(AlignmentFormats): builder = OutputBuilder.create(format, tmp, True) builder.add_sequence(sequence) self.assertRaises(ValueError, OutputBuilder.create, 'bug', tmp, True) @test.unit class TestFASTAOutputBuilder(test.Case): def setUp(self): super(TestFASTAOutputBuilder, self).setUp() self.s1 = Sequence('s1A', 's1A desc', 'A.-D', SequenceTypes.Protein) self.s2 = Sequence('s2A', 's2A desc', 'ABCD', SequenceTypes.Protein) self.ali = SequenceAlignment([self.s1, self.s2]) @property def format(self): return AlignmentFormats.FASTA @property def sequence_string(self): return '>s1A desc\nA--D' @property def alignment_string(self): return '>s1A desc\nA--D\n>s2A desc\nABCD' def testAddSequence(self): with self.config.getTempStream() as tmp: builder = OutputBuilder.create(self.format, tmp, True) builder.add_sequence(self.s1) tmp.flush() self.assertEqual(open(tmp.name).read().strip(), self.sequence_string) def testAddAlignment(self): with self.config.getTempStream() as tmp: builder = OutputBuilder.create(self.format, tmp, True) builder.add_alignment(self.ali) tmp.flush() self.assertEqual(open(tmp.name).read().strip(), self.alignment_string) @test.unit class TestA3MOutputBuilder(TestFASTAOutputBuilder): def setUp(self): super(TestA3MOutputBuilder, self).setUp() self.ali = A3MAlignment([self.s1, self.s2]) @property def format(self): return AlignmentFormats.A3M @property def sequence_string(self): return '>s1A desc\nA.-D' @property def alignment_string(self): return '>s1A desc\nA-D\n>s2A desc\nAbCD' @test.unit class TestPIROutputBuilder(TestFASTAOutputBuilder): @property def format(self): return AlignmentFormats.PIR @property def sequence_string(self): return '>P1;s1\nstructure:s1:.:A:.:A::::\nA--D*' @property def alignment_string(self): return r''' >P1;s1 sequence:s1:.:A:.:A:::: A--D* >P1;s2 structure:s2:.:A:.:A:::: ABCD* '''.strip() @test.unit class TestCrossAlignmentBuilding(test.Case): def setUp(self): super(TestCrossAlignmentBuilding, self).setUp() self.s1s = Sequence('s1A', 's1A desc', 'A-CD', SequenceTypes.Protein) self.s1a = Sequence('s1A', 's1A desc', 'A.CD', SequenceTypes.Protein) self.s2 = Sequence('s2A', 's2A desc', 'AB-D', SequenceTypes.Protein) self.seq = SequenceAlignment([self.s1s, self.s2]) self.a3m = A3MAlignment([self.s1a, self.s2]) def testFastaToA3m(self): with self.config.getTempStream() as tmp: builder = OutputBuilder.create(AlignmentFormats.A3M, tmp, headers=False) builder.add_alignment(self.seq) tmp.flush() self.assertEqual(open(tmp.name).read().strip(), 'ACD\nAb-D') def testA3mToFasta(self): with self.config.getTempStream() as tmp: builder = OutputBuilder.create(AlignmentFormats.FASTA, tmp, headers=False) builder.add_alignment(self.a3m) tmp.flush() self.assertEqual(open(tmp.name).read().strip(), 'A-CD\nAB-D') if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/bio/fragments/0000755000000000000000000000000012300362004021530 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/bio/fragments/__init__.py0000666000000000000000000004640412266476572023710 0ustar rootrootimport random import csb.test as test import csb.test.cases.bio.hmm from csb.bio.fragments import Target, Assignment, TorsionAnglePredictor from csb.bio.fragments import FragmentCluster, ClusterNode, ClusterDivergingError, ClusterExhaustedError from csb.bio.fragments import RosettaFragsetFactory from csb.bio.fragments.rosetta import RosettaFragment, RosettaFragmentMap from csb.bio.structure import Atom from csb.bio.sequence import ProteinAlphabet class SampleTarget(object): _instance = None def __init__(self): raise NotImplementedError('you are doing it wrong') @staticmethod def get(fraglength=10): if SampleTarget._instance is None: SampleTarget._instance = SampleTarget.build_target(fraglength) return SampleTarget._instance @staticmethod def build_target(fraglength=10): config = test.Config() chain = config.getPickle('1nz9.model1.pickle').chains['A'] chain.compute_torsion() ss = str(chain.secondary_structure) + chain.length * '-' target = Target('testA', chain.length, chain.residues) for start in range(1, target.length + 1, 5): end = min(start + fraglength - 1, target.length) if end - start + 1 < 2: continue source = chain.clone() for atom in source.components(klass=Atom): atom.vector[0] += 0.005 * start * atom.vector[0] rmsd = chain.subregion(start, end).rmsd(source.subregion(start, end)) a = Assignment(source, start, end, start, end, id=id, probability=1.0, rmsd=rmsd) a.secondary_structure = ss[start - 1: end] target.assign(a) return target @test.unit class TestTarget(test.Case): FRAG_LENGTH = 10 def setUp(self): super(TestTarget, self).setUp() self.target = SampleTarget.get(self.FRAG_LENGTH) def testFromSequence(self): t = Target.from_sequence('testA', 'ABC') self.assertEqual(t.length, 3) self.assertEqual(t.sequence, 'ABC') self.assertEqual(t.accession, 'test') self.assertEqual(t.residues[1].native.type, ProteinAlphabet.ALA) def testFromProfile(self): hmm = csb.test.cases.bio.hmm.build_hmm() t = Target.from_profile(hmm) self.assertEqual(t.length, 2) self.assertEqual(t.sequence, 'AC') self.assertEqual(t.id, 'id') self.assertEqual(t.residues[1].native.type, ProteinAlphabet.ALA) def testAccession(self): self.assertEqual(self.target.accession, 'test') def testEntryID(self): self.assertEqual(self.target.id, 'testA') def testLength(self): self.assertEqual(self.target.length, 58) def testSequence(self): self.assertEqual(self.target.sequence, 'AQVAFREGDQVRVVSGPFADFTGTVTEINPERGKVKVMVTIFGRETPVELDFSQVVKA') def testResidues(self): self.assertEqual(self.target.residues.length, 58) self.assertEqual(self.target.residues[1].native.type, ProteinAlphabet.ALA) self.assertRaises(IndexError, lambda:self.target.residues[0]) def testMatches(self): self.assertEqual(self.target.matches.length, 12) self.assertEqual(self.target.matches[0].qstart, 1) self.assertEqual(self.target.matches[-1].qend, 58) def testAssign(self): a = self.target.matches[0] for r in range(a.qstart, a.qend + 1): frags = [rai.fragment for rai in self.target.residues[r].assignments] self.assertTrue(a in frags) def testFilter(self): t = self.target.filter(threshold=1.5, extend=False) self.assertEqual(t.matches.length, self.target.length) @test.unit class TestTargetResidue(test.Case): def setUp(self): super(TestTargetResidue, self).setUp() self.target = SampleTarget.get() self.residue = self.target.residues[6] def testType(self): self.assertEqual(self.residue.type, ProteinAlphabet.ARG) def testNative(self): self.assertEqual(self.residue.native.type, ProteinAlphabet.ARG) def testAssignments(self): self.assertEqual(self.residue.assignments.length, 2) self.assertEqual(self.residue.assignments[0].fragment.qstart, 1) self.assertEqual(self.residue.assignments[0].fragment.qend, 10) self.assertEqual(self.residue.assignments[1].fragment.qstart, 6) self.assertEqual(self.residue.assignments[1].fragment.qend, 15) def testAssign(self): pass # implicitly covered def testClosest(self): b = self.residue.closest() self.assertEqual(b, self.residue.assignments[0].fragment) def testLongest(self): b = self.residue.longest() self.assertEqual(b, self.residue.assignments[0].fragment) def testPrecision(self): self.assertEqual(self.residue.precision(), 100.0) self.assertEqual(self.residue.precision(threshold=0.05), 50.0) def testFilter(self): rep = self.residue.filter() self.assertTrue(rep.centroid in [i.fragment for i in self.residue.assignments]) @test.unit class TestTorsionAnglePredictor(test.Case): def setUp(self): super(TestTorsionAnglePredictor, self).setUp() self.target = SampleTarget.get() self.predictor = TorsionAnglePredictor(self.target) def testTarget(self): self.assertEqual(self.predictor.target, self.target) def testThreshold(self): self.assertEqual(self.predictor.threshold, 1.5) def testComputeSingle(self): native = self.target.residues[3].native pred = self.predictor.compute_single(3) self.assertEqual(pred.torsion.phi, native.torsion.phi) self.assertEqual(pred.torsion.psi, native.torsion.psi) self.assertEqual(pred.as_tuple(), (0.0, -143.77110677043459, 148.81948663098206, -179.98643191250056)) self.assertEqual(pred.rank, 3) self.assertEqual(pred.confidence, self.target.residues[3].filter().confidence) self.assertEqual(pred.confidence, 0) self.assertTrue(pred.primary) def testCompute(self): pred = self.predictor.compute(3) self.assertGreater(len(pred), 1) for pi in pred: self.assertEqual(pi.as_tuple()[1:], (-143.77110677043459, 148.81948663098206, -179.98643191250056)) self.assertTrue(pi.confidence <= pred[0].confidence) def testGetAngles(self): pred = self.predictor.get_angles(6) self.assertEqual(len(pred), self.target.residues[6].assignments.length) self.assertEqual(len(pred), 2) for pi in pred: ref = self.target.residues[6].assignments[0].fragment.torsion_at(6, 6)[0] self.assertEqual((pi.phi, pi.psi, pi.omega), (-150.51264336633528, 134.10287564490648, 179.98064117348235)) self.assertEqual((pi.phi, pi.psi, pi.omega), (ref.phi, ref.psi, ref.omega)) def testFlatTorsionMap(self): source = test.Config().getPickle('1nz9.model1.pickle').chains['A'] source.compute_torsion() target = SampleTarget.build_target() # add more fragments at location 2..9; this will also alter the confidence for i in range(20): # these fragments come from 12..19 target.assign(Assignment(source, 2 + 10, 9 + 10, 2, 9, 't', 1, 1)) predictor = TorsionAnglePredictor(target) pred = predictor.flat_torsion_map() self.assertEqual(len(pred), target.length) # outside the 2..9 region self.assertAlmostEqual(pred[18].confidence, 0.301, delta=0.01) self.assertEqual(pred[0].torsion.phi, target.residues[1].native.torsion.phi) self.assertEqual(pred[9].torsion.phi, target.residues[10].native.torsion.phi) # intside the 2..9 region for i in range(2, 9 + 1): self.assertEqual(pred[i - 1].rank, i) self.assertAlmostEqual(pred[i - 1].confidence, 1.20, delta=0.01) self.assertEqual(pred[1].torsion.psi, target.residues[2 + 10].native.torsion.psi) self.assertEqual(pred[8].torsion.psi, target.residues[9 + 10].native.torsion.psi) self.assertEqual(pred[10].dssp.type, 'E') self.assertEqual(pred[52].dssp.type, 'H') @test.unit class TestAssignment(test.Case): def setUp(self): super(TestAssignment, self).setUp() self.target = SampleTarget.get() self.a = self.target.matches[0] def testBackbone(self): self.assertEqual(self.a.backbone.length, 10) x = self.target.residues[1].native.atoms['CA'].vector[0] self.assertEqual(self.a.backbone[0][0], x + 0.005 * x) self.assertEqual(list(self.a.backbone[0]), [-0.96882, -17.865, -6.46]) def testSequence(self): self.assertEqual(self.a.sequence, self.target.sequence[self.a.qstart - 1 : self.a.qend]) def testTorsion(self): self.assertEqual(self.a.torsion[0].psi, self.target.residues[1].native.torsion.psi) def testSourceID(self): self.assertEqual(self.a.source_id, '1nz9A') def testStart(self): self.assertEqual(self.a.start, 1) def testEnd(self): self.assertEqual(self.a.end, 10) def testQStart(self): self.assertEqual(self.a.qstart, 1) self.assertEqual(self.target.residues[7].assignments[1].fragment.qstart, 6) def testQEnd(self): self.assertEqual(self.a.qend, 10) self.assertEqual(self.target.residues[7].assignments[1].fragment.qend, 15) def testRMSD(self): self.assertAlmostEqual(self.a.rmsd, 0.0128, places=4) def testAnchoredAround(self): self.assertTrue(self.a.anchored_around(5)) self.assertFalse(self.a.anchored_around(1)) def testBackboneAt(self): self.assertEqual(list(self.a.backbone_at(1, 1)[0]), [-0.96882, -17.865, -6.46]) def testTorsionAt(self): self.assertEqual(self.a.torsion_at(1, 1)[0].psi, self.target.residues[1].native.torsion.psi) def testOverlap(self): overlap = self.a.overlap(self.target.residues[7].assignments[1].fragment) self.assertEqual(overlap, set([6, 7, 8, 9, 10])) def testRMSDTo(self): rmsd = self.a.rmsd_to(self.target.residues[7].assignments[1].fragment) self.assertAlmostEqual(rmsd, 0.038, places=4) @test.unit class TestFragmentCluster(test.Case): class A(object): def __init__(self, r): self.r = r self.length = 8 def rmsd_to(self, other): return abs(self.r - other.r) def setUp(self): super(TestFragmentCluster, self).setUp() self.target = SampleTarget.get() A = TestFragmentCluster.A self.c = FragmentCluster([ ClusterNode(A(0.4)), ClusterNode(A(1.3)), ClusterNode(A(1.2)), ClusterNode(A(1.2)), ClusterNode(A(0.1)), ClusterNode(A(0.09), fixed=False) ], threshold=0.1) self.fc = FragmentCluster([ ClusterNode(A(0.4)), ClusterNode(A(1.3)), ClusterNode(A(1.2)), ClusterNode(A(1.2)), ClusterNode(A(0.1)), ClusterNode(A(0.09), fixed=True) ], threshold=0.1) def testCount(self): self.assertEqual(self.c.count, 6) def testShrink(self): # covers also ClusterRep and ClusterNode; also the methods: mean, reject, shrinkone self.assertRaises(ClusterDivergingError, self.fc.shrink) self.assertRaises(ClusterExhaustedError, self.c.shrink, minitems=100) rep = self.c.shrink(minitems=1) self.assertEqual(rep.centroid.r, 1.2) self.assertEqual(rep.count, 3) self.assertEqual(rep.rejections, 3) self.assertAlmostEqual(rep.mean, 0.0444, places=4) #self.assertAlmostEqual(self.c.mean(), 0.0333, places=4) self.assertAlmostEqual(rep.confidence, 0.2651, places=4) self.assertEqual(rep.centroid, self.c.centroid().centroid) for item in self.c.items: self.assertGreater(item.fragment.r, 1.1) for item in self.c.fragments: self.assertGreater(item.r, 1.1) def testMean(self): self.assertAlmostEqual(self.c.mean(), 0.4833, places=4) def testShrinkOne(self): self.assertTrue(self.c.shrinkone()) self.assertEqual(self.c.count, 5) self.c.shrink() self.assertFalse(self.c.shrinkone()) @test.unit class TestRosettaFragsetfactory(test.Case): def setUp(self): super(TestRosettaFragsetfactory, self).setUp() self.target = SampleTarget.get() self.factory = RosettaFragsetFactory() def testMakeFragset(self): fragset = self.factory.make_fragset(self.target) self.assertEqual(len(fragset), self.target.matches.length) self.assertEqual(len(fragset.at(3)), 1) self.assertEqual(len(fragset.at(7)), 2) def testMakeChopped(self): fragset = self.factory.make_fragset(self.target) chopped = self.factory.make_chopped(fragset, window=5) for fragment in chopped: self.assertEqual(fragment.length, 5) def testMakeCombined(self): assert self.target.residues[1].assignments.length == 1 fragment = RosettaFragment.from_object(self.target.matches[0]) filling = RosettaFragmentMap([fragment], self.target.length) combined = self.factory.make_combined(self.target, filling) self.assertEqual(len(combined.starting_at(1)), 2) self.assertEqual(len(combined.starting_at(6)), 1) def testMakeFiltered(self): fragset = self.factory.make_filtered(self.target) self.assertGreater(len(fragset.at(1)), 0) def testMix(self): fragset = self.factory.make_fragset(self.target) mixed = self.factory.mix(fragset, fragset, fragset) self.assertEqual(len(mixed), len(fragset) * 3) @test.unit class TestRosettaFragment(test.Case): def setUp(self): super(TestRosettaFragment, self).setUp() self.target = SampleTarget.get() self.fragment = RosettaFragment.from_object(self.target.matches[0]) def testSubregion(self): sub = self.fragment.subregion(2, 4) self.assertEqual(sub.length, 3) self.assertEqual(sub.qstart, 2) self.assertEqual(sub.qend, 4) self.assertEqual(sub.residues[0].rank, self.fragment.residues[1].rank) self.assertEqual(sub.residues[-1].rank, self.fragment.residues[3].rank) def testLength(self): self.assertEqual(self.fragment.length, 10) def testFomObject(self): fragment = RosettaFragment.from_object(self.target.matches[0]) self.assertEqual(fragment.length, 10) self.assertEqual(fragment.qstart, 1) self.assertEqual(fragment.qend, 10) def testSourceID(self): self.assertEqual(self.fragment.source_id, '1nz9A') def testAccession(self): self.assertEqual(self.fragment.accession, '1nz9') def testQStart(self): self.assertEqual(self.fragment.qstart, 1) self.assertEqual(self.target.residues[6].assignments[1].fragment.qstart, 6) def testStart(self): self.assertEqual(self.fragment.start, 1) def testQEnd(self): self.assertEqual(self.fragment.qend, 10) self.assertEqual(self.target.residues[6].assignments[1].fragment.qend, 15) def testEnd(self): self.assertEqual(self.fragment.end, 10) def testScore(self): self.assertEqual(self.fragment.score, 0.0) def testTorsion(self): self.assertAlmostEqual(self.fragment.torsion[0].psi, 112.12957, places=4) def testResidues(self): self.assertEqual(len(self.fragment.residues), 10) first = self.fragment.residues[0] self.assertEqual(first.aa, self.target.residues[1].type) self.assertEqual(first.rank, 1) self.assertAlmostEqual(first.torsion.psi, 112.12957, places=4) @test.unit class TestRosettaFragmentMap(test.Case): def setUp(self): super(TestRosettaFragmentMap, self).setUp() self.target = SampleTarget.get() self.map = RosettaFragsetFactory().make_fragset(self.target) def testSources(self): self.assertEqual(self.map.sources, tuple(['1nz9'])) def testSize(self): self.assertEqual(self.map.size, 12) def testMarkUnconfident(self): self.map.mark_unconfident(5) self.map.mark_unconfident(8) self.assertEqual(self.map.unconfident_positions, tuple([5, 8])) def testFromSource(self): self.assertEqual(self.map.fromsource('1nz9'), tuple(self.map)) def testStartingAt(self): self.assertEqual(len(self.map.starting_at(2)), 0) self.assertEqual(len(self.map.starting_at(6)), 1) def testAt(self): self.assertEqual(len(self.map.at(2)), 1) self.assertEqual(len(self.map.at(6)), 2) def testComplement(self): self.map.mark_unconfident(7) for fragment in self.map.at(6): self.map.complement(fragment) self.assertEqual(self.map.size, 13) def testSort(self): fragments = [ RosettaFragment.from_object(f) for f in self.target.matches ] random.shuffle(fragments) fragmap = RosettaFragmentMap(fragments) fragmap.sort(field='length') for i, fragment in enumerate(fragmap): if i >= 1: self.assertTrue(fragment.length >= fragmap[i-1].length) def testIndexer(self): self.assertEqual(self.map[0].qstart, 1) self.assertEqual(self.map[0].qend, 10) def testRead(self): file = self.config.getTestFile('1nz9A.frags') fragmap = RosettaFragmentMap.read(file) self.assertEqual(fragmap.size, self.map.size) self.assertEqual(fragmap[1].residues[0].torsion.phi, -150.513) self.assertEqual(fragmap[1].residues[1].torsion.psi, 147.798) self.assertEqual(fragmap[1].residues[1].rank, 7) self.assertEqual(fragmap[1].residues[1].aa, 'E') def testDump(self): with self.config.getTempStream() as tmp: self.map.dump(tmp.name) tmp.flush() ref = self.config.getContent('1nz9A.frags').rstrip() new = open(tmp.name).read().rstrip() self.assertEqual(ref, new) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/bio/hmm/0000755000000000000000000000000012300362004020323 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/bio/hmm/__init__.py0000666000000000000000000003640512266476572022503 0ustar rootrootimport csb.test as test from csb.core import Enum, OrderedDict from csb.bio.hmm import State, Transition, ProfileHMM, HMMLayer, ProfileLength, StateFactory, ProfileHMMSegment from csb.bio.hmm import StateExistsError, UnobservableStateError, EmissionExistsError from csb.bio.hmm import HHpredHitList, HHpredHit, ScoreUnits, States, EVDParameters, BACKGROUND from csb.bio.sequence import ProteinAlphabet from csb.bio.structure import ProteinResidue from csb.bio.io import HHProfileParser def build_hmm(): hmm = ProfileHMM(units=ScoreUnits.Probability) factory = StateFactory() background = OrderedDict([ (ProteinAlphabet.ALA, 0.02457563), (ProteinAlphabet.CYS, 0.00325358), (ProteinAlphabet.GLU, 0.01718016) ]) emission = dict( (aa, 1.0 / i) for i, aa in enumerate(background, start=1) ) # States # Start / End hmm.start = State(States.Start) hmm.start_insertion = factory.create_insertion(background) hmm.end = State(States.End) # L1 match1 = factory.create_match(emission, background) insertion1 = factory.create_insertion(background) deletion1 = factory.create_deletion() states = {States.Match: match1, States.Insertion: insertion1, States.Deletion: deletion1} layer1 = HMMLayer(1, ProteinResidue(1, ProteinAlphabet.ALA), states) hmm.layers.append(layer1) # L2 match2 = factory.create_match(emission, background) insertion2 = factory.create_insertion(background) deletion2 = factory.create_deletion() states = {States.Match: match2, States.Insertion: insertion2, States.Deletion: deletion2} layer2 = HMMLayer(2, ProteinResidue(2, ProteinAlphabet.CYS), states) hmm.layers.append(layer2) # Transitions # start hmm.start.transitions.append(Transition(hmm.start, match1, 0.8)) hmm.start.transitions.append(Transition(hmm.start, deletion1, 0.1)) hmm.start.transitions.append(Transition(hmm.start, hmm.start_insertion, 0.1)) hmm.start_insertion.transitions.append(Transition(hmm.start_insertion, hmm.start_insertion, 0.5)) hmm.start_insertion.transitions.append(Transition(hmm.start_insertion, match1, 0.5)) # L1 match1.transitions.append(Transition(match1, match2, 0.8)) match1.transitions.append(Transition(match1, insertion1, 0.1)) match1.transitions.append(Transition(match1, deletion2, 0.1)) insertion1.transitions.append(Transition(insertion1, insertion1, 0.5)) insertion1.transitions.append(Transition(insertion1, match2, 0.5)) deletion1.transitions.append(Transition(deletion1, deletion2, 0.5)) deletion1.transitions.append(Transition(deletion1, match2, 0.5)) # L2 match2.transitions.append(Transition(match2, hmm.end, 0.9)) match2.transitions.append(Transition(match2, insertion2, 0.1)) insertion2.transitions.append(Transition(insertion2, insertion2, 0.5)) insertion2.transitions.append(Transition(insertion2, hmm.end, 0.5)) deletion2.transitions.append(Transition(deletion2, hmm.end, 1.0)) hmm.effective_matches = 10 hmm.version = 1.5 hmm.name = 'name' hmm.id = 'id' hmm.family = 'fam' hmm.length = ProfileLength(2, 2) return hmm @test.unit class TestProfileHMM(test.Case): def setUp(self): super(TestProfileHMM, self).setUp() self.hmm = build_hmm() self.hmm2 = build_hmm() self.string = self.config.getContent('test.hhm') def testName(self): self.assertEqual(self.hmm.name, 'name') def testID(self): self.assertEqual(self.hmm.id, 'id') def testLayers(self): self.assertEqual(self.hmm.layers.length, 2) self.assertTrue(isinstance(self.hmm.layers[1], HMMLayer)) self.assertEqual(set(self.hmm.layers[1]), set([States.Match, States.Insertion, States.Deletion])) for i in [0, 3]: self.assertRaises(IndexError, lambda:self.hmm.layers[i]) def testStart(self): self.assertEqual(self.hmm.start.type, States.Start) def testStartInsertion(self): self.assertEqual(self.hmm.start_insertion.type, States.Insertion) def testEnd(self): self.assertEqual(self.hmm.end.type, States.End) def testAllLayers(self): self.assertEqual(len(self.hmm.all_layers), 3) def testScoreUnits(self): self.assertEqual(self.hmm.score_units, ScoreUnits.Probability) self.hmm2.convert_scores(units=ScoreUnits.LogScales) self.assertEqual(self.hmm2.score_units, ScoreUnits.LogScales) def testConvertScores(self): self.hmm2.convert_scores(units=ScoreUnits.LogScales) self.assertEqual(self.hmm2.score_units, ScoreUnits.LogScales) self.assertEqual(self.hmm2.layers[1][States.Match].emission[ProteinAlphabet.ALA], 0) self.hmm2.convert_scores(units=ScoreUnits.Probability) self.assertEqual(self.hmm2.score_units, ScoreUnits.Probability) self.assertEqual(self.hmm2.layers[1][States.Match].emission[ProteinAlphabet.ALA], 1) def testSegment(self): segment = self.hmm.segment(1, 2) self.assertEqual(segment.layers.length, 2) self.assertEqual(segment.layers[2][States.Match].transitions[States.End].probability, 1) self.assertRaises(IndexError, self.hmm.segment, 1, 3) def testSubregion(self): segment = self.hmm.subregion(1, 2) self.assertEqual(segment.layers.length, 2) self.assertEqual(segment.layers[1], self.hmm.layers[1]) self.assertRaises(IndexError, self.hmm.subregion, 1, 3) def testStructure(self): s = self.hmm.structure('$', 'abcd') self.assertEqual(s.chains.length, 1) self.assertEqual(s.chains['$'].entry_id, 'abcd$') self.assertEqual(s.chains['$'].sequence, 'AC') def testChain(self): c = self.hmm.chain('$') self.assertEqual(c.id, '$') self.assertEqual(c.sequence, 'AC') def testEmissionSimilarity(self): score = self.hmm.emission_similarity(self.hmm) self.assertAlmostEqual(score, 9.6405, places=3) def testToHMM(self): self.hmm2.convert_scores(units=ScoreUnits.LogScales) self.assertEqual(self.string, self.hmm2.to_hmm().strip()) @test.functional class TestPseudocountBuilder(test.Case): def setUp(self): super(TestPseudocountBuilder, self).setUp() self.hmm = HHProfileParser(self.config.getTestFile('d1nz0a_.hhm')).parse() def runTest(self): self.hmm.add_emission_pseudocounts() self.hmm.convert_scores(ScoreUnits.LogScales) self.hmm.add_transition_pseudocounts() # TODO: some checks here... @test.unit class TestProfileHMMSegment(test.Case): def setUp(self): super(TestProfileHMMSegment, self).setUp() self.hmm = build_hmm() self.segment = ProfileHMMSegment(self.hmm, 1, 2) self.string = self.config.getContent('test2.hhm') def testConstructor(self): self.segment.convert_scores(ScoreUnits.Probability) self.assertEqual(self.hmm.segment(1, 1).layers.length, 1) self.assertEqual(self.segment.layers.length, 2) self.assertEqual(self.segment.start.transitions[States.Match].probability, 1) self.assertEqual(self.segment.layers[1][States.Match].emission[ProteinAlphabet.CYS], 0.5) self.assertRaises(IndexError, self.hmm.segment, 1, 3) self.hmm.convert_scores(ScoreUnits.LogScales) segment = ProfileHMMSegment(self.hmm, 1, 2) self.assertEqual(segment.source_start, 1) def testToHMM(self): self.segment.convert_scores(ScoreUnits.LogScales) self.assertEqual(self.string, self.segment.to_hmm().strip()) @test.unit class TestHMMLayer(test.Case): def setUp(self): super(TestHMMLayer, self).setUp() self.hmm = build_hmm() self.layer = self.hmm.layers[1] self.layer.effective_matches = 5 self.layer.effective_insertions = 4 self.layer.effective_deletions = 3 def testRank(self): self.assertEqual(self.hmm.layers[1].rank, 1) self.assertEqual(self.hmm.layers[2].rank, 2) def testNeff(self): self.assertEqual(self.layer.effective_matches, 5) self.assertEqual(self.layer.effective_insertions, 4) self.assertEqual(self.layer.effective_deletions, 3) def testResidue(self): def test(type): self.layer.residue = ProteinResidue(1, type=type) self.assertEqual(self.layer.residue.type, ProteinAlphabet.ALA) self.assertRaises(ValueError, test, ProteinAlphabet.GAP) test(ProteinAlphabet.ALA) self.assertEqual(self.layer.residue.type, ProteinAlphabet.ALA) def testAppend(self): s = State(States.End) self.layer.append(s) self.assertRaises(StateExistsError, self.layer.append, s) self.assertEqual(self.layer[States.End], s) def testIndexer(self): self.assertEqual(self.layer[States.Match].type, States.Match) @test.unit class TestState(test.Case): def setUp(self): super(TestState, self).setUp() self.hmm = build_hmm() self.layer = self.hmm.layers[1] self.m = self.hmm.layers[1][States.Match] self.d = self.hmm.layers[1][States.Deletion] self.i = self.hmm.layers[1][States.Insertion] self.s = self.hmm.start def testType(self): self.assertEqual(self.m.type, States.Match) def testTransitions(self): # also covers TransitionTable and Transition self.assertEqual(self.m.transitions.length, 3) self.assertEqual(self.m.transitions[States.Match].predecessor, self.m) self.assertEqual(self.m.transitions[States.Match].successor, self.hmm.layers[2][States.Match]) self.assertEqual(self.m.transitions[States.Match].probability, 0.8) self.assertEqual(self.m.transitions[States.Insertion].type.source_state, States.Match) self.assertEqual(self.m.transitions[States.Insertion].type.target_state, States.Insertion) def testEmission(self): # also covers EmissionTable self.assertEqual(self.m.emission.length, 3) self.assertEqual(set(self.m.emission), set([ProteinAlphabet.ALA, ProteinAlphabet.CYS, ProteinAlphabet.GLU])) self.assertEqual(self.m.emission[ProteinAlphabet.CYS], 0.5) self.assertRaises(lambda: self.m.emission[ProteinAlphabet.GAP]) self.assertRaises(UnobservableStateError, lambda: self.d.emission) self.m.emission.append(ProteinAlphabet.ILE, 0.5) self.assertEqual(self.m.emission[ProteinAlphabet.ILE], 0.5) self.m.emission.append('L', 0) self.assertRaises(EmissionExistsError, lambda:self.m.emission.append('I', 0)) self.assertRaises(KeyError, lambda:self.m.emission.append('BUG', 0)) def testSilent(self): self.assertTrue(self.d.silent) self.assertFalse(self.m.silent) def testBackground(self): # also covers EmissionTable self.assertEqual(self.m.background.length, 3) self.assertEqual(set(self.m.background), set([ProteinAlphabet.ALA, ProteinAlphabet.CYS, ProteinAlphabet.GLU])) self.assertEqual(self.m.background[ProteinAlphabet.CYS], 0.00325358) self.assertRaises(lambda: self.m.background[ProteinAlphabet.GAP]) self.m.background.append(ProteinAlphabet.ILE, 0.5) self.assertEqual(self.m.background[ProteinAlphabet.ILE], 0.5) self.m.background.append('L', 0) self.assertRaises(EmissionExistsError, lambda:self.m.background.append('I', 0)) self.assertRaises(KeyError, lambda:self.m.background.append('BUG', 0)) @test.unit class TestHit(test.Case): def setUp(self): super(TestHit, self).setUp() self.h1 = HHpredHit(1, 'hit1', 2, 5, 3, 6, 0.5, 10) self.h2 = HHpredHit(2, 'hit2', 3, 5, 4, 6, 0.2, 10) def testEquals(self): hit = HHpredHit(1, 'hit1', 2, 5, 3, 6, 0.5, 10) self.assertTrue(self.h1.equals(hit)) def testSurpasses(self): self.assertTrue(self.h1.surpasses(HHpredHit(5, 'hitX', 2, 3, 3, 4, 0.5, 10))) self.assertTrue(self.h1.surpasses(HHpredHit(5, 'hitX', 2, 5, 3, 6, 0.3, 10))) def testIncludes(self): self.assertTrue(self.h1.includes(HHpredHit(5, 'hit1', 2, 3, 3, 4, 0.5, 10))) self.assertTrue(self.h1.includes(HHpredHit(5, 'hit1', 2, 4, 3, 5, 0.3, 10))) self.assertTrue(self.h1.includes(HHpredHit(5, 'hit1', 2, 8, 3, 9, 0.3, 10), tolerance=3)) self.assertFalse(self.h1.includes(HHpredHit(5, 'hit1', 2, 8, 3, 9, 0.3, 10), tolerance=2)) self.assertTrue(self.h1.includes(HHpredHit(5, 'hit1', 1, 5, 2, 6, 0.3, 10), tolerance=1)) self.assertFalse(self.h1.includes(HHpredHit(5, 'hit1', 1, 5, 2, 6, 0.3, 10), tolerance=0)) def testLength(self): self.assertEqual(self.h1.length, 4) def testAlignment(self): q, s = 'AB-D', 'A-CD' self.h1.add_alignment(q, s) # query, subject self.assertEqual(self.h1.alignment.query, q) self.assertEqual(self.h1.alignment.subject, s) # segments segments = list(self.h1.alignment.segments) self.assertEqual(len(segments), 2) self.assertEqual(segments[0].qstart, 3) self.assertEqual(segments[0].qend, 3) self.assertEqual(segments[0].start, 2) self.assertEqual(segments[0].end, 2) self.assertEqual(segments[1].qstart, 5) self.assertEqual(segments[1].qend, 5) self.assertEqual(segments[1].start, 4) self.assertEqual(segments[1].end, 4) # to_a3m a3m = self.h1.alignment.to_a3m().format(headers=False) self.assertEqual(a3m.strip(), 'ABD\nA-cD') @test.unit class TestHitList(test.Case): def setUp(self): super(TestHitList, self).setUp() self.h1 = HHpredHit(1, 'hit1', 2, 5, 3, 6, 0.5, 10) self.h2 = HHpredHit(2, 'hit2', 3, 5, 4, 6, 0.2, 10) self.h1.add_alignment('A-CD', 'A-CD') self.h2.add_alignment('BCD', 'BCD') self.hits = HHpredHitList([self.h1, self.h2]) def testLength(self): self.assertEqual(len(self.hits), 2) def testSort(self): hits = HHpredHitList([self.h2, self.h1]) self.assertEqual(hits[0], self.h2) self.assertEqual(hits[1], self.h1) hits.sort() self.assertEqual(hits[0], self.h1) self.assertEqual(hits[1], self.h2) def testIterator(self): self.assertEqual(list(self.hits), [self.h1, self.h2]) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/bio/nmr/0000755000000000000000000000000012300362004020336 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/bio/nmr/__init__.py0000666000000000000000000003217312266476572022514 0ustar rootrootimport csb.test as test from csb.bio.nmr import RandomCoil, AtomConnectivity, ContactMap, Filters, Label from csb.bio.nmr import ChemShiftInfo, ChemShiftScoringModel, NOESpectrum, NOEPeak from csb.bio.nmr import InvalidResidueError, EntityNotSupportedError from csb.bio.sequence import ProteinAlphabet from csb.bio.structure import ChemElements, Atom def get_chain(): s = test.Config().getPickle('1nz9.model1.pickle') return s.first_chain.subregion(1, 5, clone=True) @test.unit class TestRandomCoil(test.Case): def setUp(self): super(TestRandomCoil, self).setUp() self.rc = RandomCoil.get() self.chain = get_chain() self.residue = self.chain.residues[2] def testFactory(self): self.assertTrue(RandomCoil.get() is RandomCoil.get()) def testSimpleSecondaryShift(self): raw = 200.0 for r in ['A', 'ALA', ProteinAlphabet.ALA]: self.assertEqual( self.rc.simple_secondary_shift(r, 'N', raw), raw - 125) self.assertRaises( InvalidResidueError, lambda:self.rc.simple_secondary_shift('$', 'N', 0)) self.assertRaises( EntityNotSupportedError, lambda:self.rc.simple_secondary_shift('A', '$', 0)) def testSecondaryShift(self): raw = 200.0 for r in [self.residue, self.residue.rank, self.residue.id]: self.assertEqual( self.rc.secondary_shift(self.chain, r, 'H', raw), raw - (8.44 + 0.07 - 0.05 - 0.01)) @test.unit class TestAtomConnectivity(test.Case): def setUp(self): super(TestAtomConnectivity, self).setUp() self.ac = AtomConnectivity.get() def testFactory(self): self.assertTrue(AtomConnectivity.get() is AtomConnectivity.get()) def testConnected(self): self.assertTrue(self.ac.connected(ProteinAlphabet.CYS, "SG", "HG")) self.assertTrue(self.ac.connected(ProteinAlphabet.CYS, "SG", "CB")) self.assertFalse(self.ac.connected(ProteinAlphabet.CYS, "SG", "H")) self.assertTrue(self.ac.connected(ProteinAlphabet.CYS, "CA", "C")) self.assertTrue(self.ac.connected(ProteinAlphabet.CYS, "CA", "HA")) self.assertTrue(self.ac.connected(ProteinAlphabet.CYS, "CA", "CB")) self.assertFalse(self.ac.connected(ProteinAlphabet.CYS, "CA", "HB")) def testConnectedAtoms(self): partners = self.ac.connected_atoms(ProteinAlphabet.CYS, "CA") self.assertTrue(partners, ("N", "C", "CB", "HA")) partners = self.ac.connected_atoms(ProteinAlphabet.CYS, "SG") self.assertTrue(partners, ("CB")) def testContains(self): self.assertTrue(self.ac.contains(ProteinAlphabet.CYS, "SG")) self.assertTrue(self.ac.contains(ProteinAlphabet.ASP, "CG")) self.assertFalse(self.ac.contains(ProteinAlphabet.ALA, "CG")) def testGetAtoms(self): atoms = frozenset(['C', 'HD2', 'CB', 'CA', 'CG', 'O', 'N', 'H', 'OD1', 'HA', 'OD2', 'HB3', 'HB2']) self.assertEqual(self.ac.get_atoms(ProteinAlphabet.ASP), atoms) @test.unit class TestContactMap(test.Case): CHAIN = get_chain() MAP = ContactMap(CHAIN, cutoff=1.75, filter=Filters.HYDROGENS) MAP.build() def setUp(self): super(TestContactMap, self).setUp() self.chain = TestContactMap.CHAIN self.cm = TestContactMap.MAP def testBuild(self): self.assertEqual(len(self.cm.atoms), 38) def testContains(self): self.assertFalse(self.chain[0]['C'] in self.cm) self.assertTrue(self.chain[0]['HA'] in self.cm) def testIterator(self): self.assertEqual(list(self.cm), list(self.cm.contacts)) def testCutoff(self): self.assertEqual(self.cm.cutoff, 1.75) def testChain(self): self.assertTrue(self.cm.chain is self.chain) def testAtoms(self): self.assertTrue(self.cm.atoms[0] is self.chain[0]['H1']) self.assertTrue(self.cm.atoms[-1] is self.chain[-1]['HZ']) def testContacts(self): c = self.chain contacts = set([ (c[0]['H2'], c[0]['H3']), (c[0]['H2'], c[0]['H1']), (c[0]['H1'], c[0]['H3']), (c[1]['HE22'], c[1]['HE21']) ]) self.assertEqual(len(contacts), len(set(self.cm.contacts))) for a1, a2 in contacts: self.assertTrue((a1, a2) in contacts or (a2, a1) in contacts) def testConnect(self): # covers also cm.connected() c = self.chain cm = ContactMap(TestContactMap.CHAIN, cutoff=1.75, filter=Filters.CALPHAS) self.assertFalse(cm.connected(c[0]['CA'], c[1]['CA'])) cm.connect(c[0]['CA'], c[1]['CA']) self.assertTrue(cm.connected(c[0]['CA'], c[1]['CA'])) self.assertTrue(cm.connected(c[1]['CA'], c[0]['CA'])) def testConnected(self): c = self.chain self.assertTrue(self.cm.connected(c[0]['H3'], c[0]['H2'])) self.assertTrue(self.cm.connected(c[0]['H2'], c[0]['H3'])) def testAtomContacts(self): atoms = set([self.chain[0]['H2'], self.chain[0]['H3']]) self.assertEqual(self.cm.atom_contacts(self.chain[0]['H1']), atoms) def testResidueContacts(self): residues = set([self.chain[0]]) self.assertEqual(self.cm.residue_contacts(self.chain[0]), residues) def testPosition(self): self.assertEqual(self.cm.position(1, 'H1'), 1.0) self.assertEqual(self.cm.position(2, 'HA'), 2.125) def testCompare(self): ci = ContactMap.compare(self.cm, self.cm, 0) self.assertEqual(ci.precision, 1) self.assertEqual(ci.coverage, 1) ci = ContactMap.compare(self.cm, self.cm, 1) self.assertEqual(ci.precision, 0) self.assertEqual(ci.coverage, 0) @test.unit class TestLabel(test.Case): def testBuild(self): self.assertEqual(Label.build(ProteinAlphabet.ALA, 2, 'CA'), "A#2:CA") def testFromShift(self): shift = ChemShiftInfo(2, ProteinAlphabet.ALA, 'CA', ChemElements.C, 12) self.assertEqual(Label.from_shift(shift), "A#2:CA") def testFromAtom(self): atom = get_chain()[1]['CA'] self.assertEqual(Label.from_atom(atom), "Q#2:CA") def testGetAtom(self): chain = get_chain() self.assertEqual(Label.get_atom(chain, "Q#2:CA"), chain[1]['CA']) def testMatch(self): atom = get_chain()[1]['CA'] shift = ChemShiftInfo(2, ProteinAlphabet.GLN, 'CA', ChemElements.C, 12) self.assertTrue(Label.match(shift, atom)) def testParse(self): self.assertEqual(Label.parse("Q#2:CA"), ("Q", 2, 'CA')) def testFromString(self): label = Label.from_string("Q#2:CA") self.assertEqual(label.residue, ProteinAlphabet.GLN) self.assertEqual(label.rank, 2) self.assertEqual(label.atom_name, 'CA') @test.unit class TestChemShiftInfo(test.Case): def testConstructor(self): shift = ChemShiftInfo(2, 'ALA', 'CA', 'C', 12) self.assertEqual(shift.element, ChemElements.C) self.assertEqual(shift.residue, ProteinAlphabet.ALA) self.assertEqual(shift.position, 2) self.assertEqual(shift.shift, 12) def testLabel(self): shift = ChemShiftInfo(2, 'ALA', 'CA', 'C', 12) self.assertEqual(shift.label, Label.from_shift(shift)) @test.unit class TestChemShiftScoringModel(test.Case): def setUp(self): super(TestChemShiftScoringModel, self).setUp() self.model = ChemShiftScoringModel() def testPositive(self): self.assertAlmostEqual(self.model.positive('CA', 1), 0.191, places=3) self.assertAlmostEqual(self.model.positive('CA', [1, 1])[1], 0.191, places=3) def testNegative(self): self.assertAlmostEqual(self.model.negative('CA', 1), 0.127, places=3) self.assertAlmostEqual(self.model.negative('CA', [1, 1])[1], 0.127, places=3) def testScore(self): self.assertAlmostEqual(self.model.score('CA', 1), 0.588, places=3) self.assertAlmostEqual(self.model.score('CA', [1, 1])[1], 0.588, places=3) @test.unit class TestNOESpectrum(test.Case): def setUp(self): super(TestNOESpectrum, self).setUp() self.elements = (ChemElements.H, ChemElements.C, ChemElements.H) self.spectrum = NOESpectrum(self.elements) self.spectrum.connect(1, 2) self.spectrum.add(11, [1, 2, 3]) self.spectrum.add(12, [11, 22, 33]) def testGetitem(self): self.assertEqual(self.spectrum[0].intensity, 11) self.assertRaises(IndexError, lambda i: self.spectrum[i], 3) def testLen(self): self.assertEqual(len(self.spectrum), 2) def testMinIntensity(self): self.assertEqual(self.spectrum.min_intensity, 11) def testMaxIntensity(self): self.assertEqual(self.spectrum.max_intensity, 12) def testElement(self): self.assertEqual(self.spectrum.element(0), self.elements[0]) self.assertEqual(self.spectrum.element(1), self.elements[1]) self.assertRaises(IndexError, self.spectrum.element, 3) def testDimensions(self): self.assertEqual(self.spectrum.dimensions, self.elements) def testProtonDimensions(self): self.assertEqual(self.spectrum.proton_dimensions, (0, 2)) def testNumDimensions(self): self.assertEqual(self.spectrum.num_dimensions, 3) def testNumProtonDimensions(self): self.assertEqual(self.spectrum.num_proton_dimensions, 2) def testHasElement(self): self.assertFalse(self.spectrum.has_element(ChemElements.Ca)) self.assertTrue(self.spectrum.has_element(ChemElements.C)) def testHasConnectedDimensions(self): self.assertFalse(self.spectrum.has_connected_dimensions(0)) self.assertTrue(self.spectrum.has_connected_dimensions(1)) self.assertTrue(self.spectrum.has_connected_dimensions(2)) def testConnectedDimensions(self): self.assertEqual(self.spectrum.connected_dimensions(0), ()) self.assertEqual(self.spectrum.connected_dimensions(1), (2,)) self.assertEqual(self.spectrum.connected_dimensions(2), (1,)) def testConnect(self): self.assertRaises(ValueError, self.spectrum.connect, 0, 2) # H-H self.assertRaises(IndexError, self.spectrum.connect, 0, 3) def testIterator(self): peaks = list(self.spectrum) self.assertEqual(peaks[0].intensity, 11) self.assertEqual(peaks[0].get(0), 1) self.assertEqual(peaks[0].get(1), 2) self.assertEqual(peaks[0].get(2), 3) @test.unit class TestNOEPeak(test.Case): def setUp(self): super(TestNOEPeak, self).setUp() self.elements = (ChemElements.H, ChemElements.C, ChemElements.H) self.spectrum = NOESpectrum(self.elements) self.spectrum.connect(1, 2) self.spectrum.add(11, [1, 2, 3]) self.spectrum.add(12, [11, 22, 33]) self.peaks = list(self.spectrum) def testIntensity(self): self.assertEqual(self.peaks[0].intensity, 11) self.assertEqual(self.peaks[1].intensity, 12) def testNumDimensions(self): self.assertEqual(self.peaks[0].num_dimensions, 3) def testHasConnectedDimensions(self): self.assertFalse(self.peaks[0].has_connected_dimensions(0)) self.assertTrue(self.peaks[0].has_connected_dimensions(1)) self.assertTrue(self.peaks[0].has_connected_dimensions(2)) def testConnectedDimensions(self): self.assertEqual(self.peaks[0].connected_dimensions(0), ()) self.assertEqual(self.peaks[0].connected_dimensions(1), (2,)) self.assertEqual(self.peaks[0].connected_dimensions(2), (1,)) def testElement(self): self.assertEqual(self.peaks[0].element(0), self.elements[0]) self.assertEqual(self.peaks[0].element(1), self.elements[1]) def testHasElement(self): self.assertTrue(self.peaks[0].has_element(self.elements[0])) self.assertTrue(self.peaks[0].has_element(self.elements[1])) def testGet(self): self.assertEqual(self.peaks[0].get(0), 1) self.assertEqual(self.peaks[0][0], 1) self.assertEqual(self.peaks[1].get(1), 22) self.assertEqual(self.peaks[1][1], 22) self.assertRaises(IndexError, lambda i: self.peaks[0][i], 4) self.assertRaises(IndexError, self.peaks[0].get, -1) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/bio/structure/0000755000000000000000000000000012300362004021602 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/bio/structure/__init__.py0000666000000000000000000010455512266476572023764 0ustar rootrootimport numpy import csb.test as test import csb.bio.structure as structure import csb.core import csb.bio.sequence as sequence @test.regression class ChainRegressions(test.Case): def setUp(self): super(ChainRegressions, self).setUp() self.structure = self.config.getPickle('1nz9.model1.pickle') self.chain = self.structure['A'] def testClone(self): """ @see: [CSB 0000029] """ self.assertEqual(self.chain.residues[1].clone()._container, None) def testApplyTransformation(self): """ @see: [CSB 0000030] """ r = numpy.eye(3) t = numpy.array([1, 1, 1]) residue = self.chain.residues[1] atom1 = structure.Atom(99999, 'Cx', structure.ChemElements.C, numpy.array([2, 2, 2]), alternate=True) atom1.occupancy = 0.2 atom2 = structure.Atom(99999, 'Cx', structure.ChemElements.C, numpy.array([2, 2, 2]), alternate=True) atom2.occupancy = 0.8 residue.atoms.append(atom1) residue.atoms.append(atom2) self.chain.transform(r, t) disatom = residue.atoms['Cx'] self.assertTrue(isinstance(disatom, structure.DisorderedAtom)) self.assertEqual(disatom.vector.tolist(), [3, 3, 3]) # now the regression itself for altatom in disatom: self.assertEqual(altatom.vector.tolist(), [3, 3, 3]) @test.skip("may fail on slower machines") def testListCoordinates(self): """ Performance tweaks in AbstractEntity.get_coordinates() """ def test(): for dummy in range(1000): self.structure.get_coordinates(what=['CA']) self.assertFasterThan(0.50, test) def testAppendAtom(self): """ @see: [CSB 0000122] """ r = structure.ProteinResidue(1, sequence.ProteinAlphabet.ALA) a1 = structure.Atom(1, 'CA', structure.ChemElements.C, [1, 1, 1], alternate='A') a2 = structure.Atom(1, 'CA', structure.ChemElements.C, [1, 1, 1], alternate='B') r.atoms.append(a1) r.atoms.append(a2) self.assertEqual(a1.residue, r) self.assertEqual(a2.residue, r) @test.unit class TestAbstractEntity(test.Case): def setUp(self): super(TestAbstractEntity, self).setUp() self.e = self.config.getPickle('1nz9.full.pickle') self.s = self.e.models[1] self.c = self.s.chains['A'] self.r = self.c.residues[1] self.a = self.r.atoms['CA'] def testItems(self): self.assertEqual(list(self.e.items), list(self.e.models)) self.assertEqual(list(self.s.items), list(self.s.chains[c] for c in self.s.chains)) self.assertEqual(list(self.c.items), list(self.c.residues)) self.assertEqual(list(self.r.items), list(self.r.atoms[a] for a in self.r.atoms)) self.assertEqual(list(self.a.items), list([])) def testComponents(self): # also covers the composite iterators items = list(structure.CompositeEntityIterator.create(self.e, leaf=structure.Chain)) self.assertEqual(items, [self.e[0], self.e[0]['A'], self.e[1], self.e[1]['A']]) self.assertEqual(list(self.e.components())[:4], [self.s, self.c, self.r, list(self.r.items)[0]]) self.assertEqual(list(self.e.components(structure.Structure)), list(self.e.models)) self.assertEqual(list(self.e.components(structure.Chain)), [self.e[0]['A'], self.e[1]['A']]) self.assertEqual(list(self.r.components()), [self.r[a] for a in self.r.atoms]) self.assertEqual(list(self.r.components(structure.Atom)), [self.r[a] for a in self.r.atoms]) self.assertEqual(list(self.r.components(structure.Residue)), []) self.assertEqual(list(self.a.components()), []) self.assertEqual(list(self.a.components(structure.Atom)), []) def testApplyTransformation(self): R = numpy.eye(3) t = numpy.array([1, 2, 3]) original = self.s['A'].get_coordinates(('CA',)) assert len(original) > 0 self.e.transform(R, t) translated = self.s['A'].get_coordinates(('CA',)) self.e.transform(R, -t) restored = self.s['A'].get_coordinates(('CA',)) self.assertTrue(len(original) == len(translated) == len(restored)) for i in range(len(original)): for j in range(3): self.assertEqual((original[i] + t)[j], translated[i][j]) self.assertAlmostEqual(original[i][j], restored[i][j], places=13) def testListCoordinates(self): # all atoms original, listed = [], [] for s in self.e.items: for c in s.items: for r in c.items: for a in r.items: original.append(list(a.vector)) for i in self.e.get_coordinates(what=None): listed.append(list(i)) self.assertEqual(original, listed) self.assertEqual([list(i) for i in self.r.get_coordinates()], [list(a.vector) for a in self.r.items]) self.assertEqual(list(self.a.get_coordinates()[0]), list(self.a.vector)) # specific atoms original, listed = [], [] for s in self.e.items: for c in s.items: for r in c.items: original.append(list(r.atoms['CA'].vector)) for i in self.e.get_coordinates(what=['CA']): listed.append(list(i)) self.assertEqual(original, listed) self.assertEqual([list(i) for i in self.r.get_coordinates(['CA'])], [list(self.r.atoms['CA'].vector)]) self.assertEqual(list(self.a.get_coordinates(['CA'])[0]), list(self.a.vector)) # other stuff self.assertRaises(structure.Broken3DStructureError, lambda: self.c.get_coordinates(what=['BUG'])) self.assertRaises(structure.Broken3DStructureError, lambda: self.r.get_coordinates(what=['BUG'])) self.assertRaises(structure.Broken3DStructureError, lambda: self.a.get_coordinates(what=['BUG'])) @test.unit class TestEnsemble(test.Case): def setUp(self): super(TestEnsemble, self).setUp() self.ensemble = self.config.getPickle('1nz9.full.pickle') def testItems(self): models = list(self.ensemble.items) self.assertEqual(len(models), self.ensemble.models.length) def testComponents(self): models = list(self.ensemble.components(klass=structure.Structure)) self.assertEqual(len(models), self.ensemble.models.length) def testGetitem(self): self.assertEqual(self.ensemble.models.length, 2) self.assertEqual(self.ensemble.models[1].model_id, 1) self.assertEqual(self.ensemble[1].model_id, 2) def testFirstModel(self): self.assertEqual(self.ensemble.models[1], self.ensemble.first_model) self.assertEqual(self.ensemble[0], self.ensemble.first_model) def testAppend(self): testModel = structure.Structure('test') testModel.model_id = 3 rank = self.ensemble.models.append(testModel) self.assertEqual(rank, 3) self.assertEqual(self.ensemble.models[3], testModel) self.assertEqual(self.ensemble.models[3].model_id, 3) self.assertRaises(Exception, self.ensemble.models.append, 1) def testToPDB(self): pdbraw = self.ensemble.to_pdb() pdb = pdbraw.splitlines() model = 0 endmdl = 0 for line in pdb: if line.startswith('MODEL '): model += 1 if line.startswith('ENDMDL '): endmdl += 1 self.assertEqual(model, self.ensemble.models.length) self.assertEqual(endmdl, self.ensemble.models.length) self.assertTrue(pdb[0].startswith, 'HEADER') self.assertTrue(pdb[0].endswith('1NZ9 ')) self.assertEqual(pdb[-3].rstrip(), 'TER') self.assertEqual(pdb[-2].rstrip(), 'ENDMDL') self.assertEqual(pdb[-1].rstrip(), 'END') @test.unit class TestStructure(test.Case): def setUp(self): super(TestStructure, self).setUp() self.structure = self.config.getPickle('1nz9.model1.pickle') self.structure2 = self.config.getPickle('1nz9.model1.pickle') def testGetitem(self): self.assertEqual(self.structure.chains.length, 1) self.assertTrue('A' in self.structure.chains) self.assertTrue('A' in self.structure) self.assertEqual(self.structure.chains['A'], self.structure['A']) self.assertEqual(self.structure.chains['A'].id, 'A') def testFirstChain(self): self.assertEqual(self.structure.chains['A'], self.structure.first_chain) self.assertEqual(self.structure['A'], self.structure.first_chain) def testItems(self): self.assertEqual(self.structure['A'], tuple(self.structure.items)[0]) def testAppend(self): testChain = structure.Chain('$', accession='____') self.structure2.chains.append(testChain) self.assertTrue('$' in self.structure2.chains) self.assertEqual(self.structure2.chains['$'], testChain) self.assertEqual(self.structure2.chains['$'].accession, self.structure2.accession) self.assertRaises(structure.DuplicateChainIDError, self.structure2.chains.append, testChain) self.assertRaises(structure.InvalidOperation, self.structure2.chains.append, self.structure.first_chain) def testRemove(self): self.assertTrue('A' in self.structure2.chains) self.structure2.chains.remove('A') self.assertFalse('A' in self.structure2.chains) for c in ['.', 'A']: self.assertRaises(structure.ChainNotFoundError, self.structure2.chains.remove, c) def testAccession(self): self.assertEqual(self.structure.accession, '1nz9') self.structure.accession = ' TeST ' self.assertEqual(self.structure.accession, 'test') for chain in self.structure.items: self.assertEqual(chain.accession, self.structure.accession) self.structure.accession = '1nz9' def testToFASTA(self): fasta = self.structure.to_fasta().splitlines() self.assertTrue(fasta[0].startswith('>1nz9_A')) self.assertEqual(fasta[1], 'AQVAFREGDQVRVVSGPFADFTGTVTEINPERGKVKVMVTIFGRETPVELDFSQVVKA') def testToPDB(self): pdbraw = self.structure.to_pdb() pdb = pdbraw.splitlines() self.assertTrue(pdb[0].startswith, 'HEADER') self.assertTrue(pdb[0].endswith('1NZ9 ')) self.assertEqual(pdb[-2].rstrip(), 'TER') self.assertEqual(pdb[-1].rstrip(), 'END') for line in pdb: self.assertTrue(not line.startswith('MODEL ')) self.assertTrue(not line.startswith('ENDMDL ')) has_seqres = False has_atom = False # check first SEQRES line for l in pdb: if l.startswith('SEQRES') and not has_seqres: has_seqres = True self.assertEqual(l, 'SEQRES 1 A 58 ALA GLN VAL ALA PHE ARG GLU GLY ASP GLN VAL ARG VAL ') if l.startswith('SEQRES 3 A 58'): self.assertEqual(l, 'SEQRES 3 A 58 GLU ILE ASN PRO GLU ARG GLY LYS VAL LYS VAL MSE VAL ') break # check first ATOM line for l in pdb: if l.startswith('ATOM') and not has_atom: has_atom = True self.assertEqual(l, 'ATOM 1 N ALA A 127 -0.977 -18.702 -7.689 1.00 0.00 N ') if l.startswith('ATOM 572'): self.assertEqual(l, 'ATOM 572 SE MSE A 164 8.107 5.802 4.753 1.00 0.00 Se ') break self.assertTrue(has_seqres) self.assertTrue(has_atom) # test also the content written to a file stream with self.config.getTempStream() as tmp: self.structure.to_pdb(tmp) tmp.flush() self.assertEqual(pdbraw, open(tmp.name).read()) # and to a file with self.config.getTempStream() as tmp: self.structure.to_pdb(tmp.name) self.assertEqual(pdbraw, open(tmp.name).read()) def testFromChain(self): new_structure = structure.Structure.from_chain(self.structure.first_chain) self.assertEqual(new_structure.chains.length,1) self.assertEqual(new_structure.first_chain.get_coordinates(('CA',)).tolist(), self.structure.first_chain.get_coordinates(('CA',)).tolist(),) self.assertEqual(new_structure.first_chain.sequence, self.structure.first_chain.sequence) @test.unit class TestChain(test.Case): def setUp(self): super(TestChain, self).setUp() self.structure = self.config.getPickle('1nz9.model1.pickle') self.chain = self.structure['A'] def testFromSequence(self): seq = sequence.Sequence('testA', 'test seq', 'ABCDE', type=sequence.SequenceTypes.Protein) chain = structure.Chain.from_sequence(seq, 'Z') self.assertEqual(chain.sequence, 'ABCDE') self.assertEqual(chain.id, 'Z') self.assertEqual(chain.residues[2].sequence_number, 2) self.assertEqual(chain.residues[2].rank, 2) self.assertEqual(chain.residues[2].type, sequence.ProteinAlphabet.ASX) def testId(self): self.assertEqual(self.chain.id, 'A') self.chain.id = '$' self.assertEqual(self.chain.id, '$') self.assertEqual(tuple(self.structure.items)[0].id, '$') self.assertTrue('$' in self.structure) self.chain.id = 'A' def testAccession(self): def assign(chain, value): chain.accession = value self.assertRaises(structure.InvalidOperation, assign, self.chain, 'xxxx') chain = self.chain.clone() chain.accession = 'xxxx' self.assertEqual(chain.accession, 'xxxx') def testType(self): self.assertEqual(self.chain.type, structure.SequenceTypes.Protein) def testEntryID(self): self.assertEqual(self.chain.entry_id, '1nz9A') def testSequence(self): self.assertEqual(self.chain.sequence, 'AQVAFREGDQVRVVSGPFADFTGTVTEINPERGKVKVMVTIFGRETPVELDFSQVVKA') def testHeader(self): self.assertTrue(self.chain.header.startswith('1nz9_A')) def testLength(self): self.assertEqual(self.chain.length, 58) self.assertEqual(self.chain.length, len(self.chain)) def testAlphabet(self): self.assertEqual(self.chain.alphabet, structure.SequenceAlphabets.Protein) chain = self.chain.clone() chain.type = structure.SequenceTypes.DNA self.assertEqual(chain.alphabet, structure.SequenceAlphabets.Nucleic) def testSecStructure(self): self.assertEqual(self.chain.secondary_structure.length, 6) self.assertEqual(self.chain.secondary_structure[1].type, structure.SecStructures.Strand) self.assertEqual(self.chain.secondary_structure[5].type, structure.SecStructures.Helix) self.assertEqual(self.chain.secondary_structure.to_string(), '---------EEEE--------EEEEEEEE----EEEEEEE----EEEEEE-HHHEEE') def testClone(self): chain = self.chain clone = chain.clone() self.assertEqual(chain.id, clone.id) self.assertEqual(chain.length, clone.length) self.assertNotEqual(id(chain), id(clone)) # residues self.assertEqual(chain[0].type, clone[0].type) self.assertNotEqual(id(chain[0]), id(clone[0])) # atoms self.assertEqual(set(chain[0].atoms), set(clone[0].atoms)) self.assertNotEqual(id(chain[0]['CA']), id(clone[0]['CA'])) # detached? self.assertEqual(chain._structure, self.structure) self.assertEqual(clone._structure, None) def testSubregion(self): sub = self.chain.subregion(1, self.chain.length) self.assertEqual(list(self.chain.residues), list(sub.residues)) self.assertRaises(IndexError, self.chain.subregion, -1, 5) self.assertRaises(IndexError, self.chain.subregion, 1, self.chain.length + 1) def testFind(self): self.assertEqual(self.chain.find('127'), self.chain[0]) self.chain[0].id = 127, 'X' self.assertEqual(self.chain.find('127', 'X'), self.chain[0]) self.chain[0].id = 127, None self.assertRaises(structure.EntityNotFoundError, self.chain.find, 127, 'X') self.assertRaises(structure.EntityNotFoundError, self.chain.find, 999999) def testComputeTorsion(self): self.assertRaises(structure.InvalidOperation, lambda:self.chain.torsion) self.chain.compute_torsion() self.assertEqual(self.chain.residues[1].torsion.phi, None) self.assertNotEqual(self.chain.residues[1].torsion.psi, None) # http://www.fz-juelich.de/nic/cbb/wang/dssp/dssp/1nz9.dssp self.assertAlmostEqual(self.chain.residues[2].torsion.phi, -134.597, places=3) self.assertAlmostEqual(self.chain.residues[2].torsion.psi, 155.738, places=3) self.assertAlmostEqual(self.chain.residues[2].torsion.omega, 179.916, places=3) def testListCoordinates(self): coords = self.chain.get_coordinates(('CA',)) self.assertEqual(coords[0].tolist(), self.chain[0]['CA'].vector.tolist()) self.assertEqual(len(coords), self.chain.length) self.assertRaises(structure.Broken3DStructureError, self.chain.get_coordinates, ('H',)) def testSuperimpose(self): clone = self.chain.clone() si = self.chain.superimpose(clone) self.assertAlmostEqual(si.rmsd, 0.0, places = 6) for coord in si.translation: self.assertAlmostEqual(coord, 0.0) clone.transform(si.rotation, si.translation) self.assertAlmostEqual(self.chain.rmsd(clone), 0, 5) # not testable for now, but ensure at least no exception is raised si = self.chain.superimpose(clone, what=('C', 'CA',)) si = self.chain.superimpose(clone, how=structure.AlignmentTypes.Local) # make sure the subject is not moving (as it is the case in .align) # - grab a different structure diff = self.chain.clone() diff[1]['CA'].vector += 2.0 x = diff[1]['CA'].vector[0] # - superimpose them si = self.chain.superimpose(diff) # - assert diff is untouched assert si.rmsd > 0, 'test with different structures' self.assertEqual(diff[1]['CA'].vector[0], x) self.assertRaises(ValueError, clone.superimpose, clone.subregion(1, 1)) def testAlign(self): clone = self.chain.clone() si = self.chain.align(clone) self.assertAlmostEqual(si.rmsd, 0.0, places = 6) for coord in si.translation: self.assertAlmostEqual(coord, 0.0) self.assertAlmostEqual(self.chain.rmsd(clone), 0, 5) # mutate clone a bit to achieve RMSD != 0 clone[0]['CA'].vector[0] += 2.0 si = self.chain.align(clone) self.assertNotEqual(si.rmsd, 0.0) # ensure clone has been transformed; self.chain holds the original coords of clone self.assertNotEqual(clone[3]['CA'].vector[0], self.chain[3]['CA'].vector[0]) self.assertRaises(ValueError, clone.align, clone.subregion(1, 1)) # not testable for now, but ensure at least no exception is raised si = self.chain.align(clone, what=('C', 'CA',)) si = self.chain.align(clone, how=structure.AlignmentTypes.Local) def testRMSD(self): chain = self.chain self.assertAlmostEqual(chain.rmsd(chain), 0.0, places=6) self.assertAlmostEqual(chain.rmsd(chain, what=['N', 'CA', 'C', 'O']), 0.0, places=6) self.assertRaises(ValueError, chain.rmsd, chain.subregion(1, 1)) def testTMSuperimpose(self): clone = self.chain.clone() si = self.chain.tm_superimpose(clone) self.assertEqual(si.tm_score, 1.0) for coord in si.translation: self.assertAlmostEqual(coord, 0.0) clone.transform(si.rotation, si.translation) self.assertEqual(self.chain.tm_score(clone), 1.0) # not testable for now, but ensure at least no exception is raised si = self.chain.tm_superimpose(clone, what=('C', 'CA',)) si = self.chain.tm_superimpose(clone, how=structure.AlignmentTypes.Local) # make sure the subject is not moving (as it is the case in .align) # - grab a different structure diff = self.chain.clone() diff[1]['CA'].vector += 2.0 x = diff[1]['CA'].vector[0] # - superimpose them si = self.chain.tm_superimpose(diff) # - assert diff is untouched assert si.tm_score < 1, 'test with different structures' self.assertEqual(diff[1]['CA'].vector[0], x) self.assertRaises(ValueError, clone.tm_superimpose, clone.subregion(1, 1)) def testTMScore(self): chain = self.chain self.assertAlmostEqual(chain.tm_score(chain), 1.0, places=6) self.assertAlmostEqual(chain.tm_score(chain, what=['N', 'CA', 'C', 'O']), 1.0, places=6) self.assertRaises(ValueError, chain.tm_score, chain.subregion(1, 1)) def testGetitem(self): self.assertEqual(self.chain.residues[1], self.chain[0]) self.assertRaises(csb.core.CollectionIndexError, lambda:self.chain.residues[0]) self.assertRaises(csb.core.CollectionIndexError, lambda:self.chain.residues[59]) self.assertRaises(IndexError, lambda:self.chain[58]) self.assertEqual(self.chain[0].type, structure.SequenceAlphabets.Protein.ALA) self.assertEqual(self.chain[0].rank, 1) self.assertEqual(self.chain[0].sequence_number, 127) self.assertEqual(self.chain[0].id, '127') def testAppend(self): chain = self.chain.clone() chain.compute_torsion() assert chain.torsion is not None residue = structure.ProteinResidue(9999, structure.SequenceAlphabets.Protein.ALA, 9999, 'A') rank = chain.residues.append(residue) self.assertTrue(chain.residues._contains('9999A')) self.assertRaises(structure.InvalidOperation, lambda:chain.torsion) self.assertEqual(chain[-1], residue) self.assertEqual(chain.residues[59], residue) self.assertEqual(rank, 59) self.assertRaises(structure.DuplicateResidueIDError, chain.residues.append, residue) # assert NOT raises DuplicateResidueIDError if id is None: residue = structure.ProteinResidue(99999, structure.SequenceAlphabets.Protein.ALA) chain.residues.append(residue) chain.residues.append(residue) def testContains(self): self.assertTrue(self.chain.residues._contains('127')) @test.unit class TestResidue(test.Case): def setUp(self): super(TestResidue, self).setUp() self.structure = self.config.getPickle('1nz9.model1.pickle') self.chain = self.structure['A'] self.chain.compute_torsion() self.residue = self.chain[0] def testGetitem(self): self.assertTrue('CA' in self.residue) self.assertEqual(set(self.residue), set(['C', 'H2', 'CB', 'CA', 'H1', 'O', 'N', 'H3', 'HA', 'HB1', 'HB3', 'HB2'])) self.assertEqual(self.residue['CA'], self.residue.atoms['CA']) self.assertEqual(self.residue['CA'], tuple(self.residue.items)[1]) self.assertEqual(self.residue['CA'].element, structure.ChemElements.C) self.assertEqual(self.residue['CA'].serial_number, 2) def testItems(self): self.assertEqual(tuple(self.residue.items)[0], self.residue['N']) self.assertTrue(tuple(self.residue.items)[0] < tuple(self.residue.items)[1]) def testHasStructure(self): self.assertTrue(self.residue.has_structure) residue = structure.ProteinResidue(111, 'ALA') self.assertFalse(residue.has_structure) def testId(self): def assign(sn, ins=None): self.residue.id = sn, ins # should raise if the residue is part of a chain and SN=128 is already there (true) self.assertRaises(structure.DuplicateResidueIDError, assign, 128) self.assertRaises(structure.DuplicateResidueIDError, assign, '128 ') # should not raise (same residue) self.residue.id = 127, None # sequence_number must be defined when an insertion_code is specified self.assertRaises(structure.InvalidOperation, assign, None, 'X') self.residue.id = 111127, 'X' self.assertEqual(self.chain.find(111127, 'X'), self.residue) self.residue.id = 127, None def testSequenceNumber(self): self.assertEqual(self.residue.sequence_number, 127) def testInsertionCode(self): self.assertEqual(self.residue.insertion_code, None) def testType(self): self.assertEqual(self.residue.type, structure.SequenceAlphabets.Protein.ALA) def testIsModified(self): self.assertFalse(self.residue.is_modified) self.assertTrue(self.chain[37].is_modified) def testLabel(self): self.assertEqual(self.residue.label, repr(self.residue.type)) self.assertTrue(self.chain[37].label, 'MSE') def testTorsion(self): self.assertEqual(self.residue.torsion.phi, None) self.assertNotEqual(self.residue.torsion.psi, None) def testFactory(self): factory = structure.Residue.create nucleotide = factory(structure.SequenceTypes.NucleicAcid, 1, structure.SequenceAlphabets.Nucleic.Adenine) aminoacid = factory(structure.SequenceTypes.Protein, 1, structure.SequenceAlphabets.Protein.ALA) unknown = factory(structure.SequenceTypes.Unknown, 1, structure.SequenceAlphabets.Unknown.UNK) self.assertTrue(isinstance(nucleotide, structure.NucleicResidue)) self.assertTrue(isinstance(aminoacid, structure.ProteinResidue)) self.assertTrue(isinstance(unknown, structure.UnknownResidue)) def testAppend(self): # should raise if appending an atom with atom._residue (already part of another residue) self.assertRaises(structure.InvalidOperation, self.residue.atoms.append, self.chain[2]['CA']) # should not raise InvalidOperation (same residue) self.assertRaises(structure.DuplicateAtomIDError, self.residue.atoms.append, self.residue['CA']) atom = structure.Atom(999999, 'Cx', structure.ChemElements.C, numpy.array([1, 1, 1])) self.residue.atoms.append(atom) self.assertTrue(atom.name in self.residue) self.assertEqual(atom.residue, self.residue) # test alternate handling atom2 = structure.Atom(999999, 'Cx', structure.ChemElements.C, numpy.array([2, 2, 2]), alternate=True) self.residue.atoms.append(atom2) self.assertTrue(isinstance(self.residue['Cx'], structure.DisorderedAtom)) self.assertEqual(self.residue['Cx'].length, 2) atom3 = structure.Atom(999999, 'Cx', structure.ChemElements.C, numpy.array([3, 3, 3])) self.residue.atoms.append(atom3) self.assertEqual(self.residue['Cx'].length, 3) @test.unit class TestAtom(test.Case): def setUp(self): super(TestAtom, self).setUp() self.structure = self.config.getPickle('1nz9.model1.pickle') self.chain = self.structure['A'] self.residue = self.chain[0] self.atom = self.residue['CA'] def testName(self): self.assertEqual(self.atom.name, 'CA') def testSerialNumber(self): """ @bug: check for overlapping SNs in a Chain """ def assign(sn): self.atom.serial_number = sn self.assertEqual(self.atom.serial_number, 2) self.assertRaises(TypeError, assign, -2) def testElement(self): self.assertEqual(self.atom.element, structure.ChemElements.C) def testResidue(self): """ @todo: more checks are needed here (e.g. append an atom to different residues) """ self.assertEqual(self.atom.residue, self.residue) def testSorting(self): self.assertTrue(self.residue['N'] < self.residue['CA']) def testVector(self): def assign(v): self.atom.vector = v self.assertEqual(self.atom.vector.tolist(), [-0.96399999999999997, -17.864999999999998, -6.46]) self.assertRaises(ValueError, assign, numpy.array([1])) @test.unit class TestDisorderedAtom(TestAtom): def setUp(self): super(TestDisorderedAtom, self).setUp() self.structure = self.config.getPickle('1nz9.model1.pickle') self.chain = self.structure['A'] self.residue = self.chain[0] self.atom = self.residue['CA'] self.alt = structure.Atom(999, 'CA', structure.ChemElements.C, self.atom.vector.copy(), alternate='B') self.atom.occupancy = 0.9 self.alt.occupancy = 0.1 self.residue.atoms.append(self.alt) self.disatom = self.residue['CA'] def testAppend(self): self.assertEqual(self.residue.atoms['CA'].serial_number, 2) alt = structure.Atom(1000, 'CA', structure.ChemElements.C, self.atom.vector.copy(), alternate='C') alt.occupancy = 1.0 self.residue.atoms.append(alt) self.assertEqual(self.residue.atoms['CA'].serial_number, 1000) self.assertTrue(isinstance(self.residue.atoms['CA'], structure.DisorderedAtom)) def testIteration(self): atoms = list(self.residue.atoms['CA']) self.assertEqual(len(atoms), 2) def testLength(self): self.assertEqual(self.disatom.length, 2) def testFind(self): self.assertTrue(self.disatom.find('B') is self.alt) self.assertRaises(structure.EntityNotFoundError, self.disatom.find, 'X') @test.unit class TestSecondaryStructure(test.Case): """ @todo: implement secondary structure tests """ def setUp(self): super(TestSecondaryStructure, self).setUp() self.structure = self.config.getPickle('1nz9.model1.pickle') self.chain = self.structure['A'] self.residue = self.chain[0] @test.unit class TestTorsionAngles(test.Case): def setUp(self): super(TestTorsionAngles, self).setUp() self.structure = self.config.getPickle('1nz9.model1.pickle') self.chain = self.structure['A'] self.chain.compute_torsion() self.angles1 = structure.TorsionAnglesCollection() self.angles2 = structure.TorsionAnglesCollection() self.angles3 = structure.TorsionAnglesCollection() self.angles4 = structure.TorsionAnglesCollection() for dummy in range(10): self.angles1.append(structure.TorsionAngles(20, 30, 180)) self.angles2.append(structure.TorsionAngles(20, 30, 180)) self.angles3.append(structure.TorsionAngles(20, 30, 180)) self.angles4.append(structure.TorsionAngles(20, 30, 180)) self.angles2[5].phi = 40 self.angles2[7].psi = 10 self.angles3[4].phi = None self.angles4[1].phi = None def testRMSD(self): self.assertEqual(self.chain.torsion.rmsd(self.chain.torsion), 0.0) self.assertNotEqual(self.angles1.rmsd(self.angles2), 0.0) self.assertEqual(self.angles1.rmsd(self.angles4), 0.0) self.assertAlmostEqual(self.angles1.rmsd(self.angles2), 0.005442, places=5) self.assertRaises(structure.Broken3DStructureError, self.angles1.rmsd, self.angles3) self.assertRaises(ValueError, self.angles1.rmsd, structure.TorsionAnglesCollection()) def testConversion(self): ta = structure.TorsionAngles(0, 90, 180) ta.to_radians() self.assertEqual(ta.phi, 0) self.assertAlmostEqual(ta.psi, 1.57, places=2) self.assertAlmostEqual(ta.omega, 3.14, places=2) ta.to_degrees() self.assertEqual(ta.phi, 0) self.assertEqual(ta.psi, 90) self.assertEqual(ta.omega, 180) def testBool(self): self.assertTrue(structure.TorsionAngles(20, None, None)) self.assertFalse(structure.TorsionAngles(None, None, None)) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/bio/__init__.py0000666000000000000000000000000012266476572021700 0ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/statmech/0000755000000000000000000000000012300362004020601 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/statmech/ensembles.py0000666000000000000000000000322412266476572023170 0ustar rootrootimport numpy import csb.numeric import csb.test as test from csb.statmech.ensembles import BoltzmannEnsemble, TsallisEnsemble, CompositeEnsemble @test.functional class TestEnergy(test.Case): def testBoltzmann(self): e = numpy.linspace(-50, 1000, 1000) be = BoltzmannEnsemble(beta=1,) te = be.energy(e) for i in range(len(e)): self.assertEqual(e[i], te[i]) be = BoltzmannEnsemble(beta=0.001,) te = be.energy(e) for i in range(len(e)): self.assertEqual(e[i] * 0.001, te[i]) def testTsallis(self): e = numpy.linspace(-50, 1000, 1000) tsallis = TsallisEnsemble(q=1.,) te = tsallis.energy(e) for i in range(len(e)): self.assertEqual(e[i], te[i]) tsallis = TsallisEnsemble(q=1.1, e_min= -50.) te = tsallis.energy(e) q = 1.1 ee = q / (q - 1.) * csb.numeric.log(1 + (q - 1) * (e + 50.)) - 50 for i in range(len(e)): self.assertAlmostEqual(ee[i], te[i], delta=1e-5) def testComposite(self): e1 = numpy.linspace(-50, 1000, 1000) e2 = numpy.linspace(-30, 3000, 1000) q = 1.1 beta = 0.1 ee = q / (q - 1.) * csb.numeric.log(1 + (q - 1) * (e1 + 50.)) - 50 ee += e2 * beta ce = CompositeEnsemble([TsallisEnsemble(q=q, e_min= -50.), BoltzmannEnsemble(beta=beta,)]) cee = ce.energy([e1, e2]) for i in range(len(e1)): self.assertAlmostEqual(ee[i], cee[i], delta=1e-5) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/statmech/wham.py0000666000000000000000000000546712266476572022162 0ustar rootrootimport numpy import csb.test as test from csb.statmech.ensembles import BoltzmannEnsemble from csb.statmech.wham import WHAM, NonparametricWHAM class FunnyGaussian(object): def __init__(self, d, k=100.): self.d = int(d) self.k = float(k) def sample(self, n_samples, inv_T=1): from numpy.random import standard_normal from numpy import sqrt, sum from csb.statistics.rand import truncated_gamma x = standard_normal((self.d, n_samples)) x /= sqrt(sum(x ** 2, 0)) r = truncated_gamma(n_samples, 0.5 * self.d, self.k * inv_T, 0., 0.5) r = (2 * r) ** 0.5 return (x * r).T def energy(self, x): x = numpy.array(x) return 0.5 * self.k * numpy.sum(x ** 2, -1) def log_Z(self, beta=1.): from csb.numeric import log from scipy.special import gammainc, gammaln return log(0.5 * self.d) + log(gammainc(0.5 * self.d, 0.5 * self.k)) + \ gammaln(0.5 * self.d) + (0.5 * self.d) * (log(2) - log(self.k)) def log_g(self, energies): from csb.numeric import log return (0.5 * self.d - 1) * log(2 * energies / self.k) + log(self.d / self.k) @test.functional class TestWHAM(test.Case): def setUp(self): self.betas = numpy.linspace(1e-5, 1., 10) self.n = n = 1000 gaussian = FunnyGaussian(10, 100.) self.samples = [] self.raw_energies = [] for beta in self.betas: self.samples.append(gaussian.sample(n, beta)) self.raw_energies.append(gaussian.energy(self.samples[-1])) self.raw_energies = numpy.array(self.raw_energies) self.ensembles = [BoltzmannEnsemble(beta=beta) for beta in self.betas] self.log_z = gaussian.log_Z() self.log_g = gaussian.log_g(numpy.ravel(self.raw_energies)) def testWHAM(self): w = WHAM(self.ensembles, numpy.ravel(self.raw_energies), numpy.array([self.n] * len(self.betas))) w.estimate() self.assertAlmostEqual(numpy.dot(numpy.array([1, -1]), w.log_z(numpy.array([1., 0.]))), self.log_z, delta=0.5) def testNonparametricWHAM(self): w = NonparametricWHAM(self.ensembles, numpy.ravel(self.raw_energies), [self.n] * len(self.betas)) w.estimate() ens = [BoltzmannEnsemble(beta=1.,), BoltzmannEnsemble(beta=0.)] self.assertAlmostEqual(numpy.dot(numpy.array([1, -1]), w.log_z(ensembles=ens)), self.log_z, delta=0.5) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/statmech/__init__.py0000666000000000000000000000000012266476572022737 0ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/io/0000755000000000000000000000000012300362004017400 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/io/__init__.py0000666000000000000000000004430612266476572021557 0ustar rootroot import os import sys import numpy import types import csb.io import csb.io.tsv import csb.test as test import csb.bio.structure from csb.bio.io.wwpdb import LegacyStructureParser # Workaround I just need some class which I can abuse to create a graph from csb.statistics.pdf import Gamma as Node @test.unit class TestShell(test.Case): def setUp(self): super(TestShell, self).setUp() cmd = '{0.python} -c "print({0.text})"' self.python = sys.executable.replace("\\", "/") # "\" fails on win7 self.text = "123" self.output = csb.io.Shell.run(cmd.format(self)) if not self.python: self.skipTest("Can't get interpreter's path") def testSTDOUT(self): self.assertEqual(self.output.stdout.strip(), self.text) def testSTDERR(self): self.assertEqual(self.output.stderr, '') def testExitCode(self): self.assertEqual(self.output.code, 0) @test.unit class TestTable(test.Case): def setUp(self): super(TestTable, self).setUp() self.tsv = self.config.getTestFile('csb.tsv') self.table = csb.io.tsv.Table.from_tsv(self.tsv) self.t = csb.io.tsv.Table.from_table(self.table, data=True) def testIteration(self): data = list(self.table) self.assertEqual(len(data), 3) def testArrayCompatibility(self): array = numpy.array(self.table) self.assertEqual(array.shape, (3, 3)) t = csb.io.tsv.Table('a:int b:float') t.insert([1, 1.2]) array = numpy.array(t) self.assertEqual(list(array[0]), [1, 1.2]) def testDataAccess(self): firstrow = list(self.table)[0] self.assertEqual(firstrow[1], 11.1) self.assertEqual(firstrow['ID'], 11) self.assertEqual(firstrow['B'], 'Row eleven') self.assertEqual(firstrow.columns, ('ID', 'A', 'B')) self.assertEqual(firstrow.dump('|'), '11|11.1|Row eleven') self.assertRaises(IndexError, lambda:firstrow[4]) self.assertRaises(KeyError, lambda:firstrow['Missing']) def testSQLDataAccess(self): reader = self.table.query('SELECT A, ID FROM TSV WHERE ID > ?', [0]) data = list(reader) firstrow = data[0] self.assertEqual(len(data), 3) self.assertEqual(firstrow[0], 11.1) self.assertEqual(firstrow[1], 11) def testInsert(self): self.t.insert([333, 333.0, '3 3 3']) self.assertEqual(self.t[3, 2], '3 3 3') self.assertRaises(Exception, lambda:self.t.insert([1])) def testUpdate(self): self.assertRaises(csb.io.tsv.InvalidColumnError, lambda:self.t.where('ID').equals(11).update('Missing', 0)) self.t.where('ID').equals(11).update('ID', 133) self.assertEqual(self.t[0, 'ID'], 133) self.assertEqual(self.t[1, 'ID'], 12) self.assertRaises(csb.io.tsv.InvalidColumnError, lambda:self.t.update('Missing', 0)) self.assertRaises(csb.io.tsv.InvalidColumnError, lambda:self.t[0, 'Missing']) self.t.update('ID', 13) for r in self.t[:, 'ID']: self.assertEqual(r['ID'], 13) self.t[0, 'ID'] = 11 self.t[1, 'ID'] = 12 self.assertEqual(self.t[0, 'ID'], 11) self.assertEqual(self.t[2, 'ID'], 13) def testDump(self): with self.config.getTempStream() as dump: self.table.dump(dump) dump.flush() self.assertEqual(open(self.tsv).read(), open(dump.name).read()) def testScalar(self): self.assertEqual(self.table.scalar(0, 'ID'), 11) self.assertEqual(self.table[0, 'ID'], 11) self.assertEqual(self.table[0, 0], 11) self.assertTrue(isinstance(self.table[:, :], csb.io.tsv.Table)) self.assertTrue(isinstance(self.table[:, ('A',)], csb.io.tsv.Table)) self.assertTrue(isinstance(self.table[:, 'A':], csb.io.tsv.Table)) self.assertTrue(isinstance(self.table[1:2, 0], csb.io.tsv.Table)) self.assertTrue(isinstance(self.table[(1, 2), 0], csb.io.tsv.Table)) def testSelect(self): # test column selection self.assertEqual(self.table.select().columns, ('ID', 'A', 'B')) self.assertEqual(self.table.select('*').columns, ('ID', 'A', 'B')) self.assertEqual(self.table[:, :].columns, ('ID', 'A', 'B')) self.assertEqual(self.table[:, :'A'].columns, ('ID',)) self.assertEqual(self.table[:, 'ID':'B'].columns, ('ID', 'A')) self.assertEqual(self.table.select(['B', 'A']).columns, ('B', 'A')) self.assertEqual(self.table.select('A', 'B').columns, ('A', 'B')) self.assertEqual(self.table[:, ('B', 'A')].columns, ('B', 'A')) self.assertEqual(self.table.select(['A']).columns, ('A',)) self.assertEqual(self.table.select(['A']).columns, ('A',)) def fr(t): return list(t)[0] # test data self.assertEqual(len(list(self.table[1:2, :])), 1) self.assertEqual(len(list(self.table[1:, :])), 2) self.assertEqual(len(list(self.table[(1, 2), :])), 2) self.assertEqual(len(list(self.table[(0, 1, 2), :])), 3) self.assertEqual(len(list(self.table[:, :])), 3) firstrow = fr(self.table.select('B', 'A')) self.assertEqual(firstrow[0], 'Row eleven') self.assertEqual(firstrow[1], 11.1) self.assertEqual(fr(self.table[:, :])[0], 11) self.assertEqual(fr(self.table[:, 'A'])[0], 11.1) self.assertEqual(fr(self.table[:, 'B':])[0], 'Row eleven') self.assertEqual(fr(self.table[2, :])[0], 13) self.assertEqual(fr(self.table[(1, 2), :])[0], 12) self.assertEqual(fr(self.table[1:9, :])[0], 12) def testWhere(self): self.assertEqual(self.table.where('ID').equals(11).select('A').scalar(), 11.1) self.assertEqual(self.table.where('ID').greater(12).select('A').scalar(), None) self.assertEqual(self.table.where('ID').between(11, 12).select('A').scalar(), 11.1) self.assertEqual(self.table.where('ID').in_(11).select('A').scalar(), 11.1) self.assertEqual(self.table.where('ID').in_(11, 12).select('A').scalar(), 11.1) @test.unit class TestAutoFlushStream(test.Case): def setUp(self): super(TestAutoFlushStream, self).setUp() self.temp = self.config.getTempStream() def testWrite(self): stream = csb.io.AutoFlushStream(self.temp) stream.write('$') content = open(self.temp.name).read() self.assertEqual(content, '$') # will fail if not flushed (this is the actual test) stream.flush() self.assertEqual(content, '$') def tearDown(self): self.temp.close() @test.unit class TestMemoryStream(test.Case): def setUp(self): super(TestMemoryStream, self).setUp() self.stream = csb.io.MemoryStream() def testWrite(self): self.stream.write('tesT') self.assertEqual(self.stream.getvalue(), 'tesT') def testFlush(self): self.stream.write('tesT') self.stream.flush() self.assertEqual(self.stream.getvalue(), 'tesT') def testClose(self): self.stream.close() self.assertTrue(self.stream.closed) def testContextManager(self): with csb.io.MemoryStream() as stream: stream.write('tesT') stream.flush() self.assertEqual(stream.getvalue(), 'tesT') @test.unit class TestTempFile(test.Case): def testCallForwarding(self): with csb.io.TempFile() as temp: self.assertTrue(hasattr(temp, 'write')) self.assertTrue(hasattr(temp, 'flush')) self.assertTrue(hasattr(temp, 'name')) self.assertTrue(hasattr(temp, 'close')) self.assertTrue(hasattr(temp, 'read')) self.assertTrue(hasattr(temp, 'readline')) self.assertFalse(hasattr(temp, 'jxYUgg8')) self.assertRaises(AttributeError, lambda:getattr(temp, 'jxYUgg8')) def testContextManager(self): with csb.io.TempFile() as temp: self.assertTrue(os.path.exists(temp.name)) self.assertFalse(os.path.exists(temp.name)) def testClose(self): temp = csb.io.TempFile() self.assertTrue(os.path.isfile(temp.name)) temp.close() self.assertFalse(os.path.exists(temp.name)) def testAutoCleanup(self): for dispose in [True, False]: temp = csb.io.TempFolder(dispose=dispose) name = temp.name self.assertTrue(os.path.isdir(name)) del temp self.assertEqual(os.path.isdir(name), not dispose) def testMultipleHandles(self): with csb.io.TempFile() as temp: data = '_Test_' temp.write(data) temp.flush() self.assertEqual(data, open(temp.name).read()) @test.unit class TestTempFolder(test.Case): def testContextManager(self): with csb.io.TempFolder() as temp: self.assertTrue(os.path.isdir(temp.name)) self.assertFalse(os.path.exists(temp.name)) def testClose(self): temp = csb.io.TempFolder() for i in range(3): name = os.path.join(temp.name, 'test{0}.txt'.format(i)) with open(name, 'w') as f: f.write('.') self.assertTrue(os.path.isdir(temp.name)) temp.close() self.assertFalse(os.path.exists(temp.name)) def testAutoCleanup(self): for dispose in [True, False]: temp = csb.io.TempFolder(dispose=dispose) name = temp.name self.assertTrue(os.path.isdir(name)) del temp self.assertEqual(os.path.isdir(name), not dispose) @test.unit class TestEntryReader(test.Case): def setUp(self): super(TestEntryReader, self).setUp() self.stream = csb.io.MemoryStream() self.data = r""" >>E0 text >>E1 text1 text2 text3 >>E2 // """ self.stream.write(self.data) def testStartMarker(self): reader = csb.io.EntryReader(self.stream, '>>', None) e = reader.readall() self.assertEqual(e[0].splitlines(), ['>>E0', 'text']) self.assertEqual(e[1].splitlines(), ['>>E1', 'text1', 'text2', '', 'text3']) self.assertEqual(e[2].splitlines(), ['>>E2', '// ']) def testAllMarkers(self): reader = csb.io.EntryReader(self.stream, '>>', '//') e = reader.readall() self.assertEqual(e[0].splitlines(), ['>>E0', 'text']) self.assertEqual(e[1].splitlines(), ['>>E1', 'text1', 'text2', '', 'text3']) self.assertEqual(e[2].splitlines(), ['>>E2']) def testReadAll(self): r1 = csb.io.EntryReader(self.stream, '>>', '//') self.assertEqual(len(r1.readall()), 3) r2 = csb.io.EntryReader(self.stream, '>>', None) self.assertEqual(len(r2.readall()), 3) def testRead(self): reader = csb.io.EntryReader(self.stream, '>>', '//') self.assertEqual(reader.readall(), list(reader.entries())) self.assertEqual(type(reader.entries()), types.GeneratorType) def testDel(self): stream = csb.io.MemoryStream() reader = csb.io.EntryReader(stream, None, None) self.assertFalse(stream.closed) del reader self.assertTrue(stream.closed) @test.unit class TestEntryWriter(test.Case): def testConstructor(self): # test with a file name tempFileName = self.config.getTempStream().name writer = csb.io.EntryWriter(tempFileName, close=False) # see below: self.assertTrue(hasattr(writer.stream, 'write')) self.assertTrue(writer.autoclose) # close is ignored in init when destination is a path, not a stream # with a stream, autoclose temp = self.config.getTempStream() writer = csb.io.EntryWriter(temp, close=True) # - test .stream self.assertEqual(writer.stream, temp) # - test .autoclose self.assertTrue(writer.autoclose) # - test del del writer self.assertTrue(temp.closed) # with a stream, no autoclose temp = self.config.getTempStream() writer = csb.io.EntryWriter(temp, close=False) self.assertEqual(writer.stream, temp) self.assertFalse(writer.autoclose) del writer self.assertFalse(temp.closed) temp.close() def testContextManager(self): with csb.io.EntryWriter(self.config.getTempStream(), close=True) as w: w.write('.') self.assertFalse(w.stream.closed) self.assertTrue(w.stream.closed) with csb.io.EntryWriter(self.config.getTempStream(), close=False) as w: w.write('.') self.assertFalse(w.stream.closed) self.assertFalse(w.stream.closed) def testWrite(self): with self.config.getTempStream() as temp: writer = csb.io.EntryWriter(temp, close=False) writer.write('D') writer.stream.flush() self.assertEqual(open(temp.name).read(), 'D') def testWriteLine(self): with self.config.getTempStream() as temp: writer = csb.io.EntryWriter(temp, close=False) writer.writeline('D') writer.stream.flush() self.assertEqual(open(temp.name).read(), 'D' + csb.io.NEWLINE) def testWriteAll(self): with self.config.getTempStream() as temp: writer = csb.io.EntryWriter(temp, close=False) writer.writeall(('A', 'B', 'C',), '/') writer.stream.flush() self.assertEqual(open(temp.name).read(), 'A/B/C/') @test.functional class TestDumpLoad(test.Case): def setUp(self): super(TestDumpLoad, self).setUp() self.lists = [[], list(range(1000)), list("Although that way may not be" + "obvious at first" + "unless you're Dutch.")] self.arrays = [numpy.array([]), numpy.random.random(1000), numpy.arange(1000), ] self.strings = ["", "Although that way may not be" + \ "obvious at first" + \ "unless you're Dutch.", "([0-9a-zA-Z]([-.\w]*[0-9a-zA-Z])"] # Completly connnected graph self.big_graph = [] for _i in range(250): n = Node() self.big_graph.append(n) for n in self.big_graph: n.connections = set(self.big_graph) n.connections.remove(n) # Protein pdbfile = self.config.getTestFile('ake-xray-ensemble-ca.pdb') self.protein = LegacyStructureParser(pdbfile).parse_models()[0] self.objs = [self.lists, self.arrays, self.strings, self.protein] def testSimple(self): load_func = csb.io.load dump_func = csb.io.dump self._test(load_func, dump_func) def testGzip(self): load_func = lambda x: csb.io.load(x, gzip=True) dump_func = lambda x, y: csb.io.dump(x, y, gzip=True) self._test(load_func, dump_func) def testGzipFail(self): load_func = lambda x: csb.io.load(x, gzip=True) dump_func = lambda x, y: csb.io.dump(x, y, gzip=False) with self.assertRaises(IOError): self._test(load_func, dump_func) def testLock(self): load_func = lambda x: csb.io.load(x, lock=True) dump_func = lambda x, y: csb.io.dump(x, y, lock=True) self._test(load_func, dump_func) def testLockGzip(self): load_func = lambda x: csb.io.load(x, gzip=True, lock=True) dump_func = lambda x, y: csb.io.dump(x, y, gzip=True, lock=True) self._test(load_func, dump_func) def testRecusionLimit(self): with self.assertRaises(RuntimeError): with csb.io.TempFile(mode='b') as temp: csb.io.dump(self.big_graph, temp.name) def _test(self, load_func, dump_func): for ob in self.objs: with csb.io.TempFile(mode='b') as temp: dump_func(ob, temp.name) ob2 = load_func(temp.name) if isinstance(ob, list): for a, b in zip(ob2, ob): if isinstance(a, numpy.ndarray): self.assertTrue(numpy.all(a == b)) else: self.assertEqual(a, b) elif isinstance(ob, csb.bio.structure.Structure): self.assertEqual(ob.to_fasta(), ob2.to_fasta()) self.assertTrue(numpy.all(ob.get_coordinates() == ob2.get_coordinates())) else: self.assertEqual(ob, ob2) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/core/0000755000000000000000000000000012300362004017721 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/core/__init__.py0000666000000000000000000003000212266476572022064 0ustar rootrootimport sys import operator import copy import csb.test as test import csb.core as utils from csb.io import Pickle @test.unit class TestDeepCopy(test.Case): def runTest(self): rec = sys.getrecursionlimit() obj = ['X'] copy = utils.deepcopy(obj, recursion=(rec + 1)) self.assertEqual(obj, copy) self.assertNotEquals(id(obj), id(copy)) @test.unit class TestIterable(test.Case): def runTest(self): for i in [ [], tuple(), iter([]) ]: self.assertTrue(utils.iterable(i)) self.assertFalse(utils.iterable("")) @test.unit class TestEnum(test.Case): def setUp(self): class SampleEnum(utils.enum): A=0; B=1; C=66 super(TestEnum, self).setUp() self.enum = SampleEnum def testConstructor(self): def test(): class FaultyEnum(utils.enum): A=1; B=1 self.assertRaises(utils.EnumValueError, test) self.assertEqual(self.enum.__name__, 'SampleEnum') def testIterator(self): result = list(self.enum) members = [self.enum.A, self.enum.B, self.enum.C] self.assertEqual(set(result), set(members)) def testInOperator(self): self.assertTrue(self.enum.C in self.enum) def testMutability(self): def test(): self.enum.NEW = 1 self.assertRaises(AttributeError, test) self.assertRaises(TypeError, self.enum) def testComparison(self): self.assertEqual(self.enum.A, 0) self.assertEqual(self.enum.C, 66) self.assertFalse(self.enum.C is 66) self.assertFalse(isinstance(self.enum.A, int)) def testStr(self): self.assertEqual(str(self.enum.A), '0') self.assertEqual(int(self.enum.A), 0) self.assertEqual(self.enum.A.value, 0) def testRepr(self): self.assertEqual(repr(self.enum.A), 'A') self.assertEqual(self.enum.A.name, 'A') def testMembers(self): result = utils.Enum.members(self.enum) members = [self.enum.A, self.enum.B, self.enum.C] self.assertEqual(set(result), set(members)) def testCreate(self): new = utils.Enum.create('NewEnum', A=11, B=22) self.assertEqual(new.__name__, 'NewEnum') self.assertEqual(new.B, 22) def testNames(self): result = utils.Enum.names(self.enum) names = map(repr, [self.enum.A, self.enum.B, self.enum.C]) names2 = map(operator.attrgetter('name'), [self.enum.A, self.enum.B, self.enum.C]) self.assertEqual(set(result), set(names)) self.assertEqual(set(result), set(names2)) def testValues(self): result = utils.Enum.values(self.enum) values = map(int, [self.enum.A, self.enum.B, self.enum.C]) values2 = map(operator.attrgetter('value'), [self.enum.A, self.enum.B, self.enum.C]) self.assertEqual(set(result), set(values)) self.assertEqual(set(result), set(values2)) def testParseValue(self): item = utils.Enum.parse(self.enum, 66) self.assertTrue(item is self.enum.C) self.assertRaises(utils.EnumValueError, utils.Enum.parse, self.enum, 111) self.assertRaises(utils.EnumValueError, utils.Enum.parse, self.enum, '0') def testParseName(self): item = utils.Enum.parsename(self.enum, 'A') self.assertTrue(item is self.enum.A) self.assertRaises(utils.EnumMemberError, utils.Enum.parsename, self.enum, 'XXX') def testIsMember(self): self.assertTrue(utils.Enum.ismember(self.enum.A, self.enum)) def testSerialization(self): from csb.bio.sequence import SequenceTypes self.assertTrue(copy.copy(SequenceTypes.Protein) is SequenceTypes.Protein) self.assertTrue(copy.deepcopy(SequenceTypes.Protein) is SequenceTypes.Protein) self.assertTrue(utils.deepcopy(SequenceTypes.Protein) is SequenceTypes.Protein) self.assertTrue(Pickle.loads(Pickle.dumps(SequenceTypes.Protein)) is SequenceTypes.Protein) self.assertTrue(copy.deepcopy(SequenceTypes) is SequenceTypes) self.assertTrue(copy.deepcopy(SequenceTypes) is SequenceTypes) self.assertTrue(Pickle.loads(Pickle.dumps(SequenceTypes)) is SequenceTypes) @test.unit class TestDictionaryContainer(test.Case): def setUp(self): super(TestDictionaryContainer, self).setUp() self.dict = utils.OrderedDict([('A', 1), ('B', 2)]) self.keys = ('A', 'B', 'C', 'D', 'Z') self.new = utils.DictionaryContainer self.test = utils.DictionaryContainer(items=self.dict, restrict=self.keys) def testConstructor(self): new = utils.DictionaryContainer(items=self.dict, restrict=self.keys) self.assertEqual(dict(new), dict(self.dict)) self.assertEqual(list(new), list(self.dict)) # True if the dictionary is ordered self.assertEqual(new.length, len(self.dict)) self.assertRaises(utils.InvalidKeyError, self.new, items={'X': 1}, restrict=self.keys) def testAppend(self): self.test.append('C', 1) self.assertTrue('C' in self.test) self.assertRaises(utils.DuplicateKeyError, self.test.append, key='C', item=1) self.assertRaises(utils.InvalidKeyError, self.test.append, key='X', item=1) def testRemove(self): self.assertTrue('A' in self.test) self.test._remove('A') self.assertFalse('A' in self.test) def testGetitem(self): self.assertEqual(self.test['B'], self.dict['B']) self.assertRaises(utils.ItemNotFoundError, lambda k: self.test[k], 66) def testLength(self): self.assertEqual(self.test.length, len(self.test)) self.assertEqual(self.test.length, 2) def testBool(self): self.assertTrue(self.test) self.assertFalse(self.new()) def testSet(self): new = utils.DictionaryContainer(items=self.dict, restrict=self.keys) new._set({'Z': 6}) self.assertTrue('Z' in new) self.assertFalse('A' in new) def testUpdate(self): new = utils.DictionaryContainer(items=self.dict, restrict=self.keys) new._update({'A': 7}) self.assertTrue('A' in new) self.assertEqual(new['A'], 7) self.assertRaises(utils.ItemNotFoundError, new._update, {'Z': 0}) @test.unit class TestCollectionContainer(test.Case): def setUp(self): super(TestCollectionContainer, self).setUp() self.items = [11, 22, 33] self.start = 5 self.new = utils.CollectionContainer self.test = utils.CollectionContainer(items=self.items, type=int, start_index=self.start) def testConstructor(self): new = utils.CollectionContainer(items=self.items, type=int, start_index=self.start) self.assertEqual(list(new), list(self.items)) self.assertEqual(new.length, len(self.items)) self.assertRaises(TypeError, self.new, items=['S', 1.2], type=int) def testGetitem(self): self.assertEqual(self.test[self.start], self.items[0]) self.assertEqual(self.test[self.test.start_index], self.items[0]) self.assertEqual(self.test[self.test.last_index], self.items[-1]) self.assertEqual(self.test[-1], self.items[-1]) self.assertEqual(self.test[-1 :-2], self.items[-1 :-2]) self.assertEqual(self.test[: self.start + 2], self.items[:2]) self.assertEqual(self.test[self.start + 2 :], self.items[2:]) self.assertEqual(self.test[:], self.items[:]) def get(i): return self.test[i] self.assertRaises(utils.CollectionIndexError, get, self.start + len(self.items)) # i = end + 1 if self.start > 0: self.assertRaises(utils.CollectionIndexError, get, self.start - 1) # i = start - 1, i >= 0 def testLength(self): self.assertEqual(self.test.length, len(self.test)) self.assertEqual(self.test.length, len(self.items)) def testBool(self): self.assertTrue(self.test) self.assertFalse(self.new()) def testIndices(self): new = self.new(items=self.items, type=int, start_index=self.start) self.assertEqual(new.start_index, self.start) self.assertEqual(new.last_index, self.start + len(self.items) - 1) self.assertEqual(new.length, len(self.items)) def testAppend(self): rank = self.test.append(44) self.assertTrue(44 in self.test) self.assertEqual(rank, self.test.last_index) self.assertRaises(TypeError, self.test.append, item='S') def testUpdate(self): new = self.new(items=self.items, type=int, start_index=self.start) new._update([98, 99]) self.assertTrue(98 in new) self.assertEqual(new.length, 2) self.assertRaises(TypeError, new._update, ['S']) @test.unit class TestAbstractContainer(test.Case): def setUp(self): super(TestAbstractContainer, self).setUp() dictitems = {'A': 1, 'B': 2} self.items = dictitems listitems = [11, 22] start = 5 self.listitems = listitems self.start = start class DummyDict(utils.AbstractContainer): @property def _children(self): return utils.DictionaryContainer(dictitems) class DummyList(utils.AbstractContainer): @property def _children(self): return utils.CollectionContainer(listitems, start_index=start) self.dict = DummyDict() self.list = DummyList() def testGetitem(self): self.assertEqual(self.dict['A'], 1) self.assertRaises(utils.ItemNotFoundError, lambda k: self.dict[k], 'X') self.assertEqual(self.list[self.start], self.listitems[0]) if self.start > 0: self.assertRaises(utils.CollectionIndexError, lambda i: self.list[i], 0) def testIterator(self): self.assertEqual(list(self.items), list(self.dict)) self.assertEqual(list(self.listitems), list(self.list)) @test.unit class TestAbstractNIContainer(test.Case): def setUp(self): super(TestAbstractNIContainer, self).setUp() items = list(set([11, 22, 33])) start = 1 self.items = items self.start = start class Dummy(utils.AbstractNIContainer): @property def _children(self): return utils.CollectionContainer(items, start_index=start) self.test = Dummy() def testGetitem(self): assert self.start > 0 self.assertEqual(self.test[0], self.items[0]) self.assertEqual(self.test[1:2], self.items[1:2]) self.assertEqual(self.test[0], self.test._children[self.start]) self.assertNotEqual(self.test[1], self.test._children[1]) self.assertRaises(IndexError, lambda i: self.test[i], 9999999) def testIterator(self): self.assertEqual(list(self.items), list(self.test)) @test.functional class TestOrderedDict(test.Case): def runTest(self): items = [('G', 4), ('A', 2), ('C', 8), ('B', 7)] odict = utils.OrderedDict(items) self.assertEqual(list(odict.items()), items) for i, k in enumerate(odict): self.assertEqual(k, items[i][0]) self.assertEqual(odict[k], items[i][1]) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/statistics/0000755000000000000000000000000012300362004021163 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/statistics/rand.py0000666000000000000000000000556212266476572022530 0ustar rootrootimport numpy import warnings import csb.test as test from csb.numeric import exp, log_sum_exp, log from csb.statistics.rand import truncated_gamma, truncated_normal, sample_from_histogram from csb.statistics.pdf import Normal from csb.statistics import density @test.functional class TestRand(test.Case): def testTruncatedGamma(self): alpha = 2. beta = 1. x_min = 0.1 x_max = 5. x = truncated_gamma(10000, alpha, beta, x_min, x_max) self.assertTrue((x <= x_max).all()) self.assertTrue((x >= x_min).all()) hy, hx = density(x, 100) hx = 0.5 * (hx[1:] + hx[:-1]) hy = hy.astype('d') with warnings.catch_warnings(record=True) as warning: warnings.simplefilter("always") hy /= (hx[1] - hx[0]) * hy.sum() self.assertLessEqual(len(warning), 1) if len(warning) == 1: warning = warning[0] self.assertEqual(warning.category, RuntimeWarning) self.assertTrue(str(warning.message).startswith('divide by zero encountered')) x = numpy.linspace(x_min, x_max, 1000) p = (alpha - 1) * log(x) - beta * x p -= log_sum_exp(p) p = exp(p) / (x[1] - x[0]) def testTruncatedNormal(self): mu = 2. sigma = 1. x_min = -1. x_max = 5. x = truncated_normal(10000, mu, sigma, x_min, x_max) self.assertAlmostEqual(numpy.mean(x), mu, delta=1e-1) self.assertAlmostEqual(numpy.var(x), sigma, delta=1e-1) self.assertTrue((x <= x_max).all()) self.assertTrue((x >= x_min).all()) hy, hx = density(x, 100) hx = 0.5 * (hx[1:] + hx[:-1]) hy = hy.astype('d') with warnings.catch_warnings(record=True) as warning: warnings.simplefilter("always") hy /= (hx[1] - hx[0]) * hy.sum() self.assertLessEqual(len(warning), 1) if len(warning) == 1: warning = warning[0] self.assertEqual(warning.category, RuntimeWarning) self.assertTrue(str(warning.message).startswith('divide by zero encountered')) x = numpy.linspace(mu - 5 * sigma, mu + 5 * sigma, 1000) p = -0.5 * (x - mu) ** 2 / sigma ** 2 p -= log_sum_exp(p) p = exp(p) / (x[1] - x[0]) def testSampleFromHistogram(self): mu = 5. sigma = 1. normal = Normal(mu, sigma) x = normal.random(10000) hx, p = density(x, 100) samples = hx[sample_from_histogram(p, n_samples=10000)] self.assertAlmostEqual(mu, numpy.mean(samples), delta=0.5) self.assertAlmostEqual(sigma, numpy.std(samples), delta=0.5) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/statistics/scalemixture.py0000666000000000000000000002113612266476572024304 0ustar rootrootimport numpy import csb.test as test import csb.statistics.pdf from csb.bio.io.wwpdb import LegacyStructureParser from csb.bio.utils import probabilistic_fit, average_structure from csb.statistics.scalemixture import ScaleMixture, GammaPrior, InvGammaPrior from csb.statistics.scalemixture import GammaPosteriorMAP, InvGammaPosteriorMAP @test.functional class TestScaleMixture(test.Case): def testRandom(self): mixture = ScaleMixture(scales=[1., 1., 1., 1.], prior=GammaPrior(), d=3) mixture.random() samples = mixture.random(10000) mu = numpy.mean(samples) var = numpy.var(samples) self.assertAlmostEqual(0.0, mu, delta=1e-1) self.assertAlmostEqual(1., var, delta=1e-1) def testLogProb(self): x = numpy.linspace(-5, 5, 1000) normal = csb.statistics.pdf.Normal() mixture = ScaleMixture(scales=[1., 1., 1., 1.], prior=None, d=1) px = mixture(x) gx = normal(x) for i in range(len(px)): self.assertAlmostEqual(px[i], 4 * gx[i], delta=1e-1) def testGamma(self): """ The posterior of a gaussian scale mixture with gamma prior is a Student's t distribution, with parameters alpha and beta. Give enough samples, we shoud be able to estimate these parameters """ pdbfile = self.config.getTestFile('ake-xray-ensemble-ca.pdb') ensemble = LegacyStructureParser(pdbfile).parse_models() X = numpy.array(ensemble[0].get_coordinates(['CA'], True)) Y = numpy.array(ensemble[13].get_coordinates(['CA'], True)) mixture = ScaleMixture(scales=X.shape[0], prior=GammaPrior(), d=3) from csb.bio.utils import fit R, t = fit(X, Y) #numpy.random.seed(100) # gibbs sampling cycle for i in range(200): # apply rotation data = numpy.sum((X - numpy.dot(Y, numpy.transpose(R)) - t) ** 2, axis= -1) ** (1. / 2) # sample scales mixture.estimate(data) # sample rotations R, t = probabilistic_fit(X, Y, mixture.scales) self.assertEqual(mixture.scales.shape, (211,)) R_opt = numpy.eye(3) t_opt = numpy.zeros((3,)) for i in range(3): self.assertAlmostEqual(t[i], t_opt[i], delta=2.) for j in range(3): self.assertAlmostEqual(R_opt[i, j], R[i, j], delta=1e-1) def testGammaMAP(self): """ The posterior of a gaussian scale mixture with gamma prior is a Student's t distribution, with parameters alpha and beta. Give enough samples, we shoud be able to estimate these parameters """ pdbfile = self.config.getTestFile('ake-xray-ensemble-ca.pdb') ensemble = LegacyStructureParser(pdbfile).parse_models() X = numpy.array(ensemble[0].get_coordinates(['CA'], True)) Y = numpy.array(ensemble[13].get_coordinates(['CA'], True)) prior = GammaPrior() prior.estimator = GammaPosteriorMAP() mixture = ScaleMixture(scales=X.shape[0], prior=prior, d=3) from csb.bio.utils import fit, wfit R, t = fit(X, Y) #numpy.random.seed(100) # gibbs sampling cycle for i in range(200): # apply rotation data = numpy.sum((X - numpy.dot(Y, numpy.transpose(R)) - t) ** 2, axis= -1) ** (1. / 2) # sample scales mixture.estimate(data) # sample rotations R, t = wfit(X, Y, mixture.scales) self.assertEqual(mixture.scales.shape, (211,)) R_opt = numpy.eye(3) t_opt = numpy.zeros((3,)) for i in range(3): self.assertAlmostEqual(t[i], t_opt[i], delta=2.) for j in range(3): self.assertAlmostEqual(R_opt[i, j], R[i, j], delta=1e-1) def testInvGamma(self): """ The posterior of a gaussian scale mixture with gamma prior is a Student's t distribution, with parameters alpha and beta. Give enough samples, we shoud be able to estimate these parameters """ pdbfile = self.config.getTestFile('ake-xray-ensemble-ca.pdb') ensemble = LegacyStructureParser(pdbfile).parse_models() X = numpy.array(ensemble[0].get_coordinates(['CA'], True)) Y = numpy.array(ensemble[13].get_coordinates(['CA'], True)) mixture = ScaleMixture(scales=X.shape[0], prior=InvGammaPrior(), d=3) from csb.bio.utils import fit R, t = fit(X, Y) #numpy.random.seed(100) # gibbs sampling cycle for i in range(200): # apply rotation data = numpy.sum((X - numpy.dot(Y, numpy.transpose(R)) - t) ** 2, axis= -1) ** (1. / 2) # sample scales mixture.estimate(data) # sample rotations R, t = probabilistic_fit(X, Y, mixture.scales) self.assertEqual(mixture.scales.shape, (211,)) R_opt = numpy.eye(3) t_opt = numpy.zeros((3,)) for i in range(3): self.assertAlmostEqual(t[i], t_opt[i], delta=2.) for j in range(3): self.assertAlmostEqual(R_opt[i, j], R[i, j], delta=1e-1) def testInvGammaMAP(self): """ The posterior of a gaussian scale mixture with gamma prior is a Student's t distribution, with parameters alpha and beta. Give enough samples, we shoud be able to estimate these parameters """ pdbfile = self.config.getTestFile('ake-xray-ensemble-ca.pdb') ensemble = LegacyStructureParser(pdbfile).parse_models() X = numpy.array(ensemble[0].get_coordinates(['CA'], True)) Y = numpy.array(ensemble[13].get_coordinates(['CA'], True)) prior = InvGammaPrior() prior.estimator = InvGammaPosteriorMAP() mixture = ScaleMixture(scales=X.shape[0], prior=prior, d=3) from csb.bio.utils import fit, wfit R, t = fit(X, Y) #numpy.random.seed(100) # gibbs sampling cycle for i in range(200): # apply rotation data = numpy.sum((X - numpy.dot(Y, numpy.transpose(R)) - t) ** 2, axis= -1) ** (1. / 2) # sample scales mixture.estimate(data) # sample rotations R, t = wfit(X, Y, mixture.scales) self.assertEqual(mixture.scales.shape, (211,)) R_opt = numpy.eye(3) t_opt = numpy.zeros((3,)) for i in range(3): self.assertAlmostEqual(t[i], t_opt[i], delta=2.) for j in range(3): self.assertAlmostEqual(R_opt[i, j], R[i, j], delta=1e-1) def testEnsemble(self): """ The posterior of a gaussian scale mixture with gamma prior is a Student's t distribution, with parameters alpha and beta. Give enough samples, we shoud be able to estimate these parameters """ pdbfile = self.config.getTestFile('ake-xray-ensemble-ca.pdb') ensemble = LegacyStructureParser(pdbfile).parse_models() X = numpy.array([model.get_coordinates(['CA'], True) for model in ensemble]) x_mu = average_structure(X) n =X.shape[1] m =X.shape[0] R = numpy.zeros((m,3,3)) t = numpy.ones((m,3)) prior = GammaPrior() mixture = ScaleMixture(scales=n, prior = prior, d=3) from csb.bio.utils import fit, wfit for i in range(m): R[i,:,:], t[i,:] = fit(x_mu, X[i]) # gibbs sampling cycle for j in range(200): # apply rotation data = numpy.array([numpy.sum((x_mu - numpy.dot(X[i], numpy.transpose(R[i])) - t[i]) **2, -1)**0.5 for i in range(m)]).T # sample scales mixture.estimate(data) # sample rotations for i in range(m): R[i,:,:], t[i,:] = wfit(x_mu, X[i], mixture.scales) self.assertEqual(mixture.scales.shape, (211,)) R_opt = numpy.eye(3) t_opt = numpy.zeros((3,)) for k in range(m): for i in range(3): self.assertAlmostEqual(t[k,i], t_opt[i], delta=2.) for j in range(3): self.assertAlmostEqual(abs(R[k,i, j]), R_opt[i, j], delta=0.15) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/statistics/samplers/0000755000000000000000000000000012300362004023011 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/statistics/samplers/__init__.py0000666000000000000000000010657412266476572025176 0ustar rootrootimport numpy as np import csb.test as test import csb.numeric from csb.statistics.pdf import Normal, BaseDensity from csb.numeric.integrators import AbstractGradient, VelocityVerlet, LeapFrog, FastLeapFrog from csb.numeric import InvertibleMatrix from csb.statistics.samplers import State from csb.statistics.samplers.mc import Trajectory from csb.statistics.samplers.mc.multichain import MDRENSSwapParameterInfo, MDRENS from csb.statistics.samplers.mc.multichain import ThermostattedMDRENSSwapParameterInfo from csb.statistics.samplers.mc.multichain import RESwapParameterInfo, AlternatingAdjacentSwapScheme from csb.statistics.samplers.mc.multichain import ReplicaExchangeMC, ThermostattedMDRENS from csb.statistics.samplers.mc.multichain import HMCStepRENS, HMCStepRENSSwapParameterInfo from csb.statistics.samplers.mc.multichain import AbstractSwapCommunicator, AbstractExchangeMC from csb.statistics.samplers.mc.multichain import AbstractSwapParameterInfo, ReplicaHistory from csb.statistics.samplers.mc.singlechain import HMCSampler, RWMCSampler, AbstractNCMCSampler from csb.statistics.samplers.mc.singlechain import AbstractSingleChainMC, SimpleProposalCommunicator from csb.statistics.samplers.mc.propagators import RWMCPropagator, HMCPropagator, MDPropagator from csb.statistics.samplers.mc.propagators import AbstractNCMCPropagator, AbstractPropagator from csb.statistics.samplers.mc.neqsteppropagator import ReducedHamiltonian, HamiltonianSysInfo from csb.statistics.samplers.mc.neqsteppropagator import PlainMDPropagation, PlainMDPropagationParam from csb.statistics.samplers.mc.neqsteppropagator import AbstractMDPropagation, HMCPropagation from csb.statistics.samplers.mc.neqsteppropagator import Protocol, Step, AbstractPerturbation from csb.statistics.samplers.mc.neqsteppropagator import ReducedHamiltonianPerturbation from csb.statistics.samplers.mc.neqsteppropagator import AbstractPropagation from csb.statistics.samplers.mc.neqsteppropagator import NonequilibriumStepPropagator from csb.statistics.samplers.mc.neqsteppropagator import NonequilibriumTrajectory from csb.statistics.samplers.mc.neqsteppropagator import HMCPropagationParam class SamplePDF(Normal): def log_prob(self, x): return sum(map(super(SamplePDF, self).log_prob, x)) def grad(self, x, t): return x / (self.sigma ** 2) class MultimodalPDF(BaseDensity): def log_prob(self, x): return sum(-2.5 * np.cos(2.5 * x) - 0.04 * x ** 2) def grad(self, x, t): return -6.25 * np.sin(2.5 * x) + 0.08 * x class Multimodal2DPDF(BaseDensity): k = 0.5 def _E1(self, x): return 2.5 * np.cos(2.5 * x[0]) + 0.04 * x[0] ** 2 def _E2(self, x): return self.k * x[1] ** 2 def log_prob(self, x): return -self._E1(x) - self._E2(x) def grad(self, x, t): return np.array([(-6.25 * np.sin(2.5 * x[0]) + 0.08 * x[0]) * self._E2(x), self._E1(x) * self.k * x[1]]) @test.functional class TestMCPropagators(test.Case): def setUp(self): super(TestMCPropagators, self).setUp() self.pdf = SamplePDF() self.gradient = self._createGradient(1.) self.timestep = 1.2 self.stepsize = 1.2 self.nsteps = 15 self.nits = 10000 self.state = State(np.random.normal(size=1)) def _createGradient(self, sigma): class Grad(AbstractGradient): def evaluate(self, q, t): return q / (sigma ** 2) return Grad() def checkResult(self, trajectory): dim = len(trajectory[0].position) for i in range(dim): states = [state.position[i] for state in trajectory] self.assertAlmostEqual(np.array(states).mean(), 0., delta=0.15) self.assertAlmostEqual(np.array(states).var(), 1., delta=0.15) def testRWMCPropagator(self): gen = RWMCPropagator(self.pdf, self.stepsize) self.checkResult(gen.generate(self.state, self.nits)) def testHMCPropagator(self): gen = HMCPropagator(self.pdf, self.gradient, self.timestep, self.nsteps) self.checkResult(gen.generate(self.state, self.nits)) def testHMCPropagatorMM(self): mm = InvertibleMatrix(np.array([[1., 0.], [0., 2.]])) init_state = State(np.random.normal(size=2)) gen = HMCPropagator(self.pdf, self.gradient, self.timestep * 1.5, self.nsteps, mass_matrix=mm) self.checkResult(gen.generate(init_state, self.nits)) @test.skip("Takes quite a long time to run.") def testNCMCPropagator(self): Nhalf = 5 dt = 0.1 md_tl = 5 ks = np.linspace(1.0, 0.2, Nhalf).tolist() sigmas = [1/np.sqrt(k) for k in ks] sigmas += sigmas[::-1][1:] N = len(sigmas) pdfs = [SamplePDF(sigma=s) for s in sigmas] hamiltonians = [ReducedHamiltonian(pdfs[i].log_prob, pdfs[i].grad) for i in range(N)] sys_infos = [HamiltonianSysInfo(hamiltonians[i]) for i in range(N)] steps = [Step(ReducedHamiltonianPerturbation(sys_infos[i], sys_infos[i+1], evaluate_work=False), PlainMDPropagation(sys_infos[i+1], PlainMDPropagationParam(dt, md_tl, pdfs[i+1].grad), evaluate_heat=False)) for i in range(N - 1)] rv_steps = [Step(ReducedHamiltonianPerturbation(sys_infos[i], sys_infos[i+1], evaluate_work=False), PlainMDPropagation(sys_infos[i], PlainMDPropagationParam(dt, md_tl, pdfs[i].grad), evaluate_heat=False)) for i in range(N - 1)] for s in rv_steps: s.set_propagation_first() protocol = Protocol(steps) rv_protocol = Protocol(rv_steps) class MDProbStepNCMCSampler(AbstractNCMCSampler): def _calc_pacc(self, proposal_communicator): return np.exp(-proposal_communicator.traj.deltaH) class MDPropStepNCMCPropagator(AbstractNCMCPropagator): def _init_sampler(self, init_state): self._sampler = MDProbStepNCMCSampler(init_state, self.protocol, self.reverse_protocol) gen = MDPropStepNCMCPropagator(protocol, rv_protocol) init_state = State(np.array([1.0])) traj = gen.generate(init_state, self.nits, return_trajectory=True) self.checkResult(traj) @test.functional class TestMultichain(test.Case): def setUp(self): super(TestMultichain, self).setUp() self.samplers = None def set1pParams(self): init_state = State(np.random.uniform(low=-3.0, high=3.0, size=1)) self.temperatures = [0.4, 2.0] self.samplers = [RWMCSampler(MultimodalPDF(), init_state, 0.5, temperature=self.temperatures[0]), RWMCSampler(MultimodalPDF(), init_state, 5.5, temperature=self.temperatures[1])] self.grad = self.samplers[0]._pdf.grad self.nits = 10000 self.Ts = [lambda l: l * self.temperatures[i+1] + (1. - l) * self.temperatures[i] for i in range(len(self.samplers) - 1)] def set2pParams(self): init_state = State(np.random.uniform(low=-3.0, high=3.0, size=2)) pdf = Multimodal2DPDF() self.temperatures = [0.4, 1.0, 2.0] self.samplers = [RWMCSampler(pdf, init_state, 0.2, temperature=self.temperatures[0]), RWMCSampler(pdf, init_state, .8, temperature=self.temperatures[1]), RWMCSampler(pdf, init_state, 2., temperature=self.temperatures[2])] self.grad = self.samplers[0]._pdf.grad self.nits = 20000 self.Ts = [lambda l: l * self.temperatures[i+1] + (1. - l) * self.temperatures[i] for i in range(len(self.samplers) - 1)] def _run(self, algorithm): xmin1 = -2.5 xmax1 = 0.0 xmin2 = 0.0 xmax2 = 2.5 p_occ = 0.382 swapper = AlternatingAdjacentSwapScheme(algorithm) n_occ1 = 0 n_occ2 = 0 for i in range(self.nits): if i % 5 == 0: swapper.swap_all() else: algorithm.sample() x = self.samplers[0].state.position[0] if x > xmin1 and x < xmax1: n_occ1 += 1 if x > xmin2 and x < xmax2: n_occ2 += 1 p_occ_sampled1 = float(n_occ1) / float(self.nits) p_occ_sampled2 = float(n_occ2) / float(self.nits) # Assert by comparison with real occupation probabilities and a tolerance of # four standard deviations of a run with n=15000 samples and 100 iterations self.assertAlmostEqual(p_occ_sampled1, p_occ, delta=4.0 * 0.035) self.assertAlmostEqual(p_occ_sampled2, p_occ, delta=4.0 * 0.035) @test.skip("Takes some time, rendered optional by a unit test.") def testReplicaExchangeMC(self): self.set1pParams() params = [RESwapParameterInfo(self.samplers[0], self.samplers[1])] algorithm = ReplicaExchangeMC(self.samplers, params) self._run(algorithm) def testMDRENS(self): self.set1pParams() params = [MDRENSSwapParameterInfo(self.samplers[0], self.samplers[1], 0.025, 15, self.grad)] algorithm = MDRENS(self.samplers, params, integrator=VelocityVerlet) self._run(algorithm) def testThermostattedMDRens(self): self.set1pParams() params = [ThermostattedMDRENSSwapParameterInfo(self.samplers[0], self.samplers[1], 0.05, 15, self.grad, temperature=self.Ts[0])] algorithm = ThermostattedMDRENS(self.samplers, params) self._run(algorithm) def testThermostattedMDRensMM(self): self.set2pParams() mm1 = InvertibleMatrix(np.array([[1.0, 0.0], [0.0, 5.0]])) mm2 = InvertibleMatrix(np.array([[.5, 0.0], [0.0, 10.0]])) pdf = Multimodal2DPDF() params = [ThermostattedMDRENSSwapParameterInfo(self.samplers[0], self.samplers[1], 0.01, 15, pdf.grad, temperature=self.Ts[0], mass_matrix=mm1), ThermostattedMDRENSSwapParameterInfo(self.samplers[1], self.samplers[2], 0.1, 15, pdf.grad, temperature=self.Ts[1], mass_matrix=mm2)] algorithm = ThermostattedMDRENS(self.samplers, params) self._run(algorithm) def testHMCStepRENS(self): self.set1pParams() params = [HMCStepRENSSwapParameterInfo(self.samplers[0], self.samplers[1], 0.05, 3, 1, self.grad, 5)] algorithm = HMCStepRENS(self.samplers, params) self._run(algorithm) class MockSwapCommunicator(AbstractSwapCommunicator): pass class MockSwapParameterInfo(AbstractSwapParameterInfo): pass class MockSampler(AbstractSingleChainMC): def __init__(self, pdf, state, temperature=1.0): super(MockSampler, self).__init__(pdf, state, temperature) def _propose(self): pcom = SimpleProposalCommunicator(self._state, State(self._state.position * 2.0)) return pcom def _calc_pacc(self, proposal_communicator): return 0.42 class MockedAbstractExchangeMC(AbstractExchangeMC): def _propose_swap(self, param_info): return MockSwapCommunicator(param_info, Trajectory([State(np.array([1.0])), State(np.array([2.0]))]), Trajectory([State(np.array([2.0])), State(np.array([1.0]))])) def _calc_pacc_swap(self, swapcom): swapcom.acceptance_probability = 0.75 return swapcom @test.unit class TestAbstractExchangeMC(test.Case): def setUp(self): self.samplers = [MockSampler(None, State(np.array([3.0]))), MockSampler(None, State(np.array([5.0])))] self.param_info = MockSwapParameterInfo(self.samplers[0], self.samplers[1]) self.algo = MockedAbstractExchangeMC(self.samplers, [self.param_info]) def testAcceptSwap(self): swapcom = MockSwapCommunicator(self.param_info, Trajectory([State(np.array([1.0])), State(np.array([2.0]))]), Trajectory([State(np.array([2.0])), State(np.array([1.0]))])) np.random.seed(5) swapcom.acceptance_probability = 0.75 res = self.algo._accept_swap(swapcom) assert(res) swapcom.acceptance_probability = 0.15 res = self.algo._accept_swap(swapcom) assert(not res) def testSwap(self): np.random.seed(5) res = self.algo.swap(0) assert(res) self.assertEqual(self.samplers[0].state.position[0], 1.0) self.assertEqual(self.samplers[1].state.position[0], 2.0) self.assertEqual(self.algo.statistics.stats[0].total_swaps, 1) self.assertEqual(self.algo.statistics.stats[0].accepted_swaps, 1) np.random.seed(4) res = self.algo.swap(0) assert(not res) self.assertEqual(self.samplers[0].state.position[0], 1.0) self.assertEqual(self.samplers[1].state.position[0], 2.0) self.assertEqual(self.algo.statistics.stats[0].total_swaps, 2) self.assertEqual(self.algo.statistics.stats[0].accepted_swaps, 1) @test.unit class TestReplicaExchangeMC(test.Case): def setUp(self): pdf1 = HO() pdf2 = HO(k1=2.0, k2=2.0) self.samplers = [MockSampler(pdf1, State(np.array([3.0]))), MockSampler(pdf2, State(np.array([5.0])))] self.param_info = RESwapParameterInfo(self.samplers[0], self.samplers[1]) self.algo = ReplicaExchangeMC(self.samplers, [self.param_info]) def testProposeSwap(self): res = self.algo._propose_swap(self.param_info) self.assertEqual(res.traj12.initial.position[0], 3.0) self.assertEqual(res.traj12.final.position[0], 3.0) self.assertEqual(res.traj21.initial.position[0], 5.0) self.assertEqual(res.traj21.final.position[0], 5.0) def testCalcPaccSwap(self): swapcom = self.algo._propose_swap(self.param_info) res = self.algo._calc_pacc_swap(swapcom) self.assertEqual(res.acceptance_probability, csb.numeric.exp(-12.5 + 4.5 - 9.0 + 25.0)) class HO(object): def __init__(self, k1=1.0, k2=1.0, x1=0.0, x2=0.0, tau=1.0): self.k1 = k1 self.k2 = k2 self.x1 = x1 self.x2 = x2 self.tau = tau self.kt = lambda t: self.k2 * t / self.tau + (1 - t / self.tau) * self.k1 self.xt = lambda t: self.x2 * t / self.tau + (1 - t / self.tau) * self.x1 def log_prob(self, x, t=0.0): return -0.5 * self.kt(t) * sum((x - self.xt(t)) ** 2) def gradient(self, x, t): return self.kt(t) * (x - self.xt(t)) class MockPropagator(AbstractPropagator): def __init__(self): pass def generate(self, init_state, length, return_trajectory=False): final_state = State(init_state.position * 2, init_state.momentum * 2) return Trajectory([init_state, final_state]) class PlainMDPropagationMocked(PlainMDPropagation): def _propagator_factory(self): return MockPropagator() class HMCPropagationMocked(HMCPropagation): def _propagator_factory(self): return MockPropagator() class MockPerturbation(AbstractPerturbation): @property def sys_before(self): pdf = HO() return HamiltonianSysInfo(ReducedHamiltonian(pdf.log_prob, pdf.gradient)) @property def sys_after(self): pdf = HO() return HamiltonianSysInfo(ReducedHamiltonian(pdf.log_prob, pdf.gradient)) def __init__(self): pass def _run_perturbator(self, state): final = State(state.position * 2, state.momentum * 2) return Trajectory([state, final]) def _calculate_work(self, traj): return 42.0 def _calculate_jacobian(self, traj): return 1.1 class MockPropagation(AbstractPropagation): def __init__(self): pass @property def sys(self): pdf = HO() return HamiltonianSysInfo(pdf.log_prob, pdf.gradient) def _run_propagator(self, state): final = State(state.position * 2, state.momentum * 2) return Trajectory([state, final]) def _calculate_heat(self, traj): return -42.0 def _propagator_factory(self): return None class MockStep(Step): def __init__(self, return_momentum=True): self._return_momentum = return_momentum self._perform = None self.perform = self._perform_pert_prop @property def perturbation(self): return MockPerturbation() def _perform_pert_prop(self, state, extra_info=None): if self._return_momentum == True: final = State(state.position * 2, state.momentum * 2) else: final = State(state.position * 2) res = NonequilibriumTrajectory([state, final], heat=-42.0, work=42.0, jacobian=1.1) return res, None, None def _perform_prop_pert(self, state, extra_info=None): if self._return_momentum == True: final = State(state.position * 2, state.momentum * 2) else: final = State(state.position * 2) res = NonequilibriumTrajectory([state, final], heat=42.0, work=-42.0, jacobian=1.1) return res, None, None class MockProtocol(Protocol): def __init__(self, momentum=True): self._momentum = momentum self.steps = [MockStep(self._momentum), MockStep(self._momentum)] @test.unit class TestNeqsteppropagator(test.Case): def testReducedHamiltonian(self): pdf = HO(k1=2.0, k2=2.0) init = State(np.array([2.0]), np.array([-2.0])) ham = ReducedHamiltonian(lambda x: pdf.log_prob(x, 0.0), pdf.gradient, temperature=4.0) self.assertEqual(4.0, ham.E(init.position)) self.assertEqual(2.0, ham.kinetic_energy(init.momentum)) self.assertEqual(0.0, ham.kinetic_energy(None)) self.assertEqual(-1.0, ham.rlog_prob(init.position)) self.assertEqual(0.5, ham.rkinetic_energy(init.momentum)) self.assertEqual(1.5, ham(init)) def testHMCPropagation(self): pdf = HO() sys = HamiltonianSysInfo(ReducedHamiltonian(pdf.log_prob, pdf.gradient)) param = HMCPropagationParam(None, None, None) hmcprop = HMCPropagationMocked(sys, param) init = State(np.array([2.0]), np.array([2.0])) ## Test _set_mass_matrix d = len(init.position) param = HMCPropagationParam(None, None, None, mass_matrix=InvertibleMatrix(np.eye(d))) hmcprop = HMCPropagationMocked(sys, param) hmcprop._set_mass_matrix(init) self.assertEqual(hmcprop.param.mass_matrix, InvertibleMatrix(np.eye(len(init.position)))) param = HMCPropagationParam(None, None, None) hmcprop = HMCPropagationMocked(sys, param) hmcprop._set_mass_matrix(init) self.assertEqual(hmcprop.param.mass_matrix, InvertibleMatrix(np.eye(len(init.position)))) ## Test _calculate_heat final = State(init.position * 2, init.momentum * 2) traj = Trajectory([init, final]) self.assertEqual(hmcprop._calculate_heat(traj), 6.0) ## Test __call__ result = hmcprop(init) self.assertEqual(init.position, result.initial.position) self.assertEqual(init.momentum, result.initial.momentum) self.assertEqual(result.final.position, init.position * 2) self.assertEqual(result.final.momentum, init.momentum * 2) self.assertEqual(result.heat, 6.0) def testPlainMDPropagation(self): pdf = HO() sys = HamiltonianSysInfo(ReducedHamiltonian(pdf.log_prob, pdf.gradient)) init = State(np.array([2.0]), np.array([2.0])) ## Test _set_mass_matrix d = len(init.position) param = PlainMDPropagationParam(None, None, None, mass_matrix=InvertibleMatrix(np.eye(d))) mdprop = PlainMDPropagationMocked(sys, param) mdprop._set_mass_matrix(init) self.assertEqual(mdprop.param.mass_matrix, InvertibleMatrix(np.eye(d))) param = PlainMDPropagationParam(None, None, None) mdprop = PlainMDPropagationMocked(sys, param) mdprop._set_mass_matrix(init) self.assertEqual(mdprop.param.mass_matrix, InvertibleMatrix(np.eye(d))) ## Test _calculate_heat final = State(init.position * 2, init.momentum * 2) traj = Trajectory([init, final]) self.assertEqual(mdprop._calculate_heat(traj), 12.0) ## Test __call__ result = mdprop(init) self.assertEqual(init.position, result.initial.position) self.assertEqual(init.momentum, result.initial.momentum) self.assertEqual(result.final.position, init.position * 2) self.assertEqual(result.final.momentum, init.momentum * 2) self.assertEqual(result.heat, 12.0) def testReducedHamiltonianPerturbation(self): pdf = HO(k1=1.0, k2=2.0) redham1 = ReducedHamiltonian(lambda x: pdf.log_prob(x, 0.0)) redham2 = ReducedHamiltonian(lambda x: pdf.log_prob(x, 1.0)) sys1 = HamiltonianSysInfo(redham1) sys2 = HamiltonianSysInfo(redham2) init = State(np.array([2.0]), np.array([2.0])) traj = Trajectory([init, init]) hampert = ReducedHamiltonianPerturbation(sys1, sys2) ## Test _calculate_work self.assertEqual(hampert._calculate_work(traj), 2.0) ## Test __call__ result = hampert(init) self.assertEqual(result.initial.position[0], init.position[0]) self.assertEqual(result.initial.momentum[0], init.momentum[0]) self.assertEqual(result.initial.position[0], result.final.position[0]) self.assertEqual(result.initial.momentum[0], result.final.momentum[0]) self.assertEqual(result.work, 2.0) self.assertEqual(result.jacobian, 1.0) def testStep(self): step = Step(MockPerturbation(), MockPropagation()) init = State(np.array([2.0]), np.array([2.0])) ## Test step with first perturbation, then propagation res = step.perform(init)[0] self.assertEqual(res.final.position, init.position * 4) self.assertEqual(res.final.momentum, init.momentum * 4) self.assertEqual(res.heat, -42.0) self.assertEqual(res.work, 42.0) self.assertEqual(res.jacobian, 1.1) ## Test step with first perturbation, then propagation step.set_propagation_first() res = step.perform(init)[0] self.assertEqual(step.perform, step._perform_prop_pert) self.assertEqual(res.final.position, init.position * 4) self.assertEqual(res.final.momentum, init.momentum * 4) self.assertEqual(res.heat, -42.0) self.assertEqual(res.work, 42.0) self.assertEqual(res.jacobian, 1.1) def testNonequilibriumStepPropagator(self): protocol = Protocol([MockStep(True) for i in range(10)]) gen = NonequilibriumStepPropagator(protocol) ## Test generate() init = State(np.array([2.0]), np.array([2.0])) res = gen.generate(init) self.assertEqual(res.final.position, init.position * (2 ** 10)) self.assertEqual(res.final.momentum, init.momentum * (2 ** 10)) self.assertEqual(res.work, 10 * 42) self.assertEqual(res.heat, -10 * 42) self.assertEqual(res.jacobian, 1.1 ** 10) class MockedNCMCSampler(AbstractNCMCSampler): def _calc_pacc(self, proposal_communicator): return proposal_communicator.traj.final.position[0] @test.unit class TestNCMCSampler(test.Case): def testProposeWithMomentum(self): self.protocol = MockProtocol(True) self.reverse_protocol = MockProtocol(True) for s in self.reverse_protocol.steps: s.set_propagation_first() ## Test with momentum init = State(np.array([2.0]), np.array([2.0])) sampler = MockedNCMCSampler(init, self.protocol, self.reverse_protocol) ## Test _propose # Make sure the first random number is < 0.5 np.random.seed(5) result = sampler._propose() self.assertEqual(result.traj.heat, - 2 * 42) self.assertEqual(result.traj.work, 2 * 42) self.assertEqual(result.traj.initial.position[0], init.position[0]) self.assertEqual(result.traj.final.position[0], init.position[0] * 4) self.assertEqual(result.traj.initial.momentum[0], init.momentum[0]) self.assertEqual(result.traj.final.momentum[0], init.momentum[0] * 4) # Make sure the first random number is > 0.5 np.random.seed(4) result = sampler._propose() self.assertEqual(result.traj.heat, 2 * 42) self.assertEqual(result.traj.work, - 2 * 42) self.assertEqual(result.traj.initial.position[0], init.position[0]) self.assertEqual(result.traj.final.position[0], init.position[0] * 4) self.assertEqual(result.traj.initial.momentum[0], init.momentum[0]) self.assertEqual(result.traj.final.momentum[0], init.momentum[0] * 4) def testProposeWithoutMomentum(self): self.protocol = MockProtocol(False) self.reverse_protocol = MockProtocol(False) for s in self.reverse_protocol.steps: s.set_propagation_first() ## Test without momentum init = State(np.array([2.0])) sampler = MockedNCMCSampler(init, self.protocol, self.reverse_protocol) ## Test _propose # Make sure the first random number is < 0.5 np.random.seed(5) result = sampler._propose() self.assertEqual(result.traj.heat, - 2 * 42) self.assertEqual(result.traj.work, 2 * 42) self.assertEqual(result.traj.initial.position[0], init.position[0]) self.assertEqual(result.traj.final.position[0], init.position[0] * 4) self.assertEqual(result.traj.initial.momentum, None) self.assertEqual(result.traj.final.momentum, None) # Make sure the first random number is > 0.5 np.random.seed(4) result = sampler._propose() self.assertEqual(result.traj.heat, 2 * 42) self.assertEqual(result.traj.work, - 2 * 42) self.assertEqual(result.traj.initial.position[0], init.position[0]) self.assertEqual(result.traj.final.position[0], init.position[0] * 4) self.assertEqual(result.traj.initial.momentum, None) self.assertEqual(result.traj.final.momentum, None) class HState(State): def clone(self): s = super(HState, self).clone() s.history = self.history return s @test.functional class TestReplicaHistory(test.Case): def setUp(self): pass def _runSimulation(self, n_replicas, swap_interval, first_swap): temperatures = np.linspace(1.0, 5.0, n_replicas) init_states = [HState(np.array([1.0])) for T in temperatures] for i, x in enumerate(init_states): x.history = [] samplers = [RWMCSampler(SamplePDF(), init_states[i], stepsize=1.0, temperature=T) for i, T in enumerate(temperatures)] params = [RESwapParameterInfo(samplers[i], samplers[i+1]) for i in range(len(samplers) - 1)] algo = ReplicaExchangeMC(samplers, params) swapper = AlternatingAdjacentSwapScheme(algo) samples = [] for i in range(500): if (i - first_swap) % swap_interval == 0 and i > 0 and i >= first_swap: swapper.swap_all() else: algo.sample() for j, s in enumerate(algo.state): s.history.append(j) samples.append(algo.state) return samples def _assertIdenticalHistories(self, samples, interval, first_swap=None): rh = ReplicaHistory(samples, interval, first_swap) for i in range(len(samples[0])): h = rh.calculate_history(i) for j, x in enumerate(samples[-1]): if x.history == h: return True return False def _assertIdenticalProjTrajs(self, samples, interval, first_swap=None): rh = ReplicaHistory(samples, interval, first_swap) ## Calculate projected trajectories directly from test data history trajs1 = [Trajectory([x for x in [y[j] for y in samples] if x.history[0] == j]) for j in range(len(samples[0]))] ok = [] for i in range(len(samples[0])): trajs2 = rh.calculate_projected_trajectories(i) ok.append(True in [np.all(np.array(t1) == np.array(t2)) for t1 in trajs1 for t2 in trajs2]) return np.all(ok) def testTwoReplicas(self): swap_interval = 5 first_swap = 5 samples = self._runSimulation(2, swap_interval, first_swap) assert(self._assertIdenticalHistories(samples, swap_interval)) assert(self._assertIdenticalProjTrajs(samples, swap_interval)) def testFourReplicas(self): swap_interval = 5 first_swap = 5 samples = self._runSimulation(4, swap_interval, first_swap) assert(self._assertIdenticalHistories(samples, swap_interval)) assert(self._assertIdenticalProjTrajs(samples, swap_interval)) def testFiveReplicas(self): swap_interval = 5 first_swap = 5 samples = self._runSimulation(5, swap_interval, first_swap) assert(self._assertIdenticalHistories(samples, swap_interval)) assert(self._assertIdenticalProjTrajs(samples, swap_interval)) def testFiveReplicasOffset(self): swap_interval = 6 first_swap = 7 samples = self._runSimulation(5, swap_interval, first_swap) assert(self._assertIdenticalHistories(samples, swap_interval, first_swap)) assert(self._assertIdenticalProjTrajs(samples, swap_interval, first_swap)) @test.unit class TestAbstractSingleChainMC(test.Case): def setUp(self): self._sampler = MockSampler(pdf=SamplePDF(), state=State(np.array([1.0]))) def testAcceptProposal(self): proposal_state = State(np.array([1.234])) res = self._sampler._accept_proposal(proposal_state) assert(self._sampler.state == proposal_state) def testUpdateStatistics(self): nmoves_old = self._sampler._nmoves accepted_old = self._sampler._accepted self._sampler._update_statistics(True) assert(self._sampler._nmoves == nmoves_old + 1) assert(self._sampler._accepted == accepted_old + 1) nmoves_old = self._sampler._nmoves accepted_old = self._sampler._accepted self._sampler._update_statistics(False) assert(self._sampler._nmoves == nmoves_old + 1) assert(self._sampler._accepted == accepted_old) def testEnergy(self): E = -self._sampler._pdf.log_prob(self._sampler.state.position) assert(E == self._sampler.energy) def testAcceptanceRate(self): self._sampler._nmoves = 6 self._sampler._accepted = 3 assert(self._sampler.acceptance_rate == 0.5) self._sampler._nmoves = 0 self._sampler._accepted = 0 assert(self._sampler.acceptance_rate == 0.0) def testLastMoveAccepted(self): self._sampler._last_move_accepted = False np.random.seed(5) self._sampler.sample() assert(self._sampler.last_move_accepted == True) def testTemperature(self): assert(self._sampler.temperature == self._sampler._temperature) def testSample(self): np.random.seed(5) ipos = np.array([2.0]) self._sampler.state = State(ipos) res = self._sampler.sample() assert(res.position == ipos * 2.0) assert(res.momentum == None) assert(self._sampler.state.position == ipos * 2.0) assert(self._sampler.state.momentum == None) class MockedHMCSampler(HMCSampler): def _propagator_factory(self): return MockPropagator() # def _propose(self): # print np.random.normal(size=2) @test.unit class TestHMCSampler(test.Case): def setUp(self): self._mass_matrix = InvertibleMatrix(np.array([[2.0, 0.0], [1.0, 3.0]])) self._initstate = State(np.array([1.0, 2.0])) self._sampler = MockedHMCSampler(pdf=SamplePDF(), state=self._initstate.clone(), gradient=SamplePDF().grad, timestep=0.3, nsteps=25, mass_matrix=self._mass_matrix) def testPropose(self): np.random.seed(5) initmom = np.random.multivariate_normal(mean=np.zeros(len(self._initstate.position)), cov=self._mass_matrix) self._sampler.state = self._initstate.clone() np.random.seed(5) res = self._sampler._propose() assert(np.all(res.current_state.position == self._initstate.position)) assert(np.all(res.current_state.momentum == initmom)) assert(np.all(res.proposal_state.position == self._initstate.position * 2.0)) assert(np.all(res.proposal_state.momentum == initmom * 2)) def testHamiltonian(self): state = State(np.array([1.0, 2.0]), np.array([2.0, 1.0])) assert(self._sampler._hamiltonian(state) == 3.5 - np.log(1.0 / (2.0 * np.pi))) def testCalcPacc(self): istate = State(np.array([1.0, 2.0]), np.array([2.0, 1.0])) fstate = State(np.array([1.0, 2.0]) * 2.0, np.array([2.0, 1.0]) * 2.0) pcom_fstate = fstate.clone() pcom = SimpleProposalCommunicator(istate.clone(), pcom_fstate) self._sampler.state.momentum = None pacc = self._sampler._calc_pacc(pcom) dH = self._sampler._hamiltonian(fstate) - self._sampler._hamiltonian(istate) assert(csb.numeric.exp(-dH / self._sampler.temperature) == pacc) assert(pcom_fstate.momentum == None) pcom_fstate = fstate.clone() pcom = SimpleProposalCommunicator(istate.clone(), pcom_fstate) self._sampler.state.momentum = np.array([1.0, 4.0]) pacc = self._sampler._calc_pacc(pcom) dH = self._sampler._hamiltonian(fstate) - self._sampler._hamiltonian(istate) assert(csb.numeric.exp(-dH / self._sampler.temperature) == pacc) assert(np.all(pcom_fstate.momentum == np.array([1.0, 4.0]))) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/statistics/pdf/0000755000000000000000000000000012300362004021734 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/statistics/pdf/parameterized.py0000666000000000000000000002426512266476572025212 0ustar rootrootimport numpy import csb.test as test from csb.numeric import log from csb.statistics.pdf.parameterized import ParameterizedDensity from csb.statistics.pdf.parameterized import ParameterValueError, ParameterizationError from csb.statistics.pdf.parameterized import AbstractParameter, Parameter, NonVirtualParameter class Location(NonVirtualParameter): def _validate(self, value): return float(value) class Scale(Parameter): def _validate(self, value): return float(value) def _compute(self, base_value): if base_value == 0.0: return numpy.inf else: return 1.0 / base_value ** 0.5 def bind_to(self, base): if base.name != "precision": raise ValueError(base) super(Scale, self).bind_to(base) class DoubleScale(Parameter): def _validate(self, value): return float(value) def _compute(self, base_value): return base_value * 2.0 class Precision(Parameter): def _validate(self, value): if value < 0: raise ParameterValueError(self.name, value) return float(value) class FancyGaussian(ParameterizedDensity): def __init__(self, mu=0, precision=1): super(FancyGaussian, self).__init__() self._register('mu') self._register('sigma') self._register('precision') loc = Location(mu) prec = Precision(precision) sigma = Scale(0) sigma.bind_to(prec) self.set_params(mu=loc, sigma=sigma, precision=prec) @property def mu(self): return self['mu'].value @property def sigma(self): return self['sigma'].value @property def precision(self): return self['precision'].value def log_prob(self, x): mu = self.mu sigma = self.sigma return log(1.0 / numpy.sqrt(2 * numpy.pi * sigma ** 2)) - (x - mu) ** 2 / (2 * sigma ** 2) @test.unit class TestAbstractGenericParameter(test.Case): """ Use AbstractParameter as a generic class which accepts values of any type. """ def setUp(self): class Value(object): pass class Param(AbstractParameter): def _validate(self, value): if not isinstance(value, Value): raise TypeError(value) return value self.value = Value() self.param = Param(self.value) def testValue(self): self.assertIs(self.param.value, self.value) def testSet(self): self.assertRaises(TypeError, self.param.set, 3) @test.unit class TestParameter(test.Case): """ This is the main test case with complete coverage for AbstractParameter's methods and behavior. Covers also Parameter. computed -- leaf / base -- computed2 \ computed3 """ def setUp(self): self.base = Precision(1.2) self.computed = Scale(100, base=self.base) self.computed2 = Scale(200, base=self.base) self.computed3 = Scale(300, base=self.base) self.leaf = DoubleScale(400, base=self.computed) def testConstrucor(self): # make sure newly constructed parameters are left in a consistent state # to avoid unnecessary consistency updates self.assertTrue(self.base._consistent) self.assertTrue(Scale(1)._consistent) def testName(self): self.assertEqual(self.base.name, "precision") self.assertEqual(self.computed.name, "scale") self.assertEqual(Scale(name="TesT").name, "TesT") def testValue(self): self.assertEqual(self.base.value, 1.2) self.assertEqual(self.computed.value, 1.0 / numpy.sqrt(self.base.value)) self.assertEqual(self.computed2.value, 1.0 / numpy.sqrt(self.base.value)) self.assertEqual(self.leaf.value, self.computed.value * 2) # turn self.base into a virtual parameter self.base.bind_to(Precision(12.2)) self.assertEqual(self.base.value, 12.2) def testIsVirtual(self): self.assertFalse(self.base.is_virtual) self.assertTrue(self.computed.is_virtual) self.base.bind_to(Precision(12.2)) self.assertTrue(self.base.is_virtual) def testSet(self): base_initial_value = self.base._value # recompute all derivatives from the initial value of base self.assertEqual(self.computed._value, 100) self.leaf._ensure_consistency() self.computed2._ensure_consistency() self.computed3._ensure_consistency() # set self.base - it should remain consistent because it is not computed self.assertTrue(self.base._consistent) self.base.set(2.2) self.assertTrue(self.base._consistent) self.assertEqual(self.base.value, 2.2) # self.computed and self.leaf should be inconsistent now that their base is updated self.assertFalse(self.computed._consistent) self.assertFalse(self.leaf._consistent) self.assertEqual(self.computed._value, 1.0 / numpy.sqrt(base_initial_value)) self.assertEqual(self.leaf._value, 2.0 / numpy.sqrt(base_initial_value)) # retrieving self.computed's value should trigger updates up to self.computed recomputed = self.computed.value self.assertTrue(self.computed._consistent) self.assertEqual(recomputed, 1.0 / numpy.sqrt(self.base._value)) # self.leaf is still inconsistent self.assertFalse(self.leaf._consistent) self.assertEqual(self.leaf._value, 2.0 / numpy.sqrt(base_initial_value)) self.assertIs(self.leaf._nearest_consistent_base()[-1], self.computed) # until we request its value recomputed = self.leaf.value self.assertTrue(self.leaf._consistent) self.assertEqual(recomputed, 2.0 / numpy.sqrt(self.base._value)) self.assertEqual(recomputed, 2.0 * self.computed._value) # make sure the other two branches are still inconsistent initial_value = 1.0 / numpy.sqrt(base_initial_value) self.assertEqual(self.computed2._value, initial_value) self.assertEqual(self.computed3._value, initial_value) # until they get used recomputed = self.computed2.value self.assertTrue(self.computed2._consistent) self.assertEqual(recomputed, 1.0 / numpy.sqrt(self.base._value)) # attempt to set self.computed - not allowed self.assertRaises(ParameterizationError, self.computed.set, 2) # attempt to set a negative Precision self.assertRaises(ParameterValueError, self.base.set, -2) # attempt to assigned non-float - not allowed in the Parameter specialization self.assertRaises(ParameterValueError, Parameter().set, object()) def testBindTo(self): # can't bind self.base to itself self.assertRaises(ParameterizationError, self.base.bind_to, self.base) # deeper circular dependency self.assertRaises(ParameterizationError, self.base.bind_to, self.computed) # self.base is not virtual and therefore must be consistent self.assertTrue(self.base._consistent) # make it virtual - should get inconsistent now self.base.bind_to(Precision(12.2)) self.assertFalse(self.base._consistent) self.assertTrue(self.base.is_virtual) # retrieving its value should trigger the consistency cascade self.assertEqual(self.base.value, 12.2) self.assertTrue(self.base._consistent) def testFindBaseParameter(self): self.assertIs(self.base.find_base_parameter(), self.base) self.assertIs(self.computed.find_base_parameter(), self.base) @test.unit class TestNonVirtualParameter(test.Case): """ Make sure explicit NonVirtualParameter-s are updatable and refuse binding requests """ def setUp(self): self.param = Location() def testConstructor(self): base = Parameter() self.assertRaises(ParameterizationError, lambda: Location(base=base)) def testIsVirtual(self): self.assertFalse(self.param.is_virtual) def testBindTo(self): base = Parameter() self.assertRaises(ParameterizationError, self.param.bind_to, base) def testSet(self): self.param.set(22) self.assertEqual(self.param.value, 22) @test.unit class TestParameterizedDensity(test.Case): def setUp(self): self.pdf = FancyGaussian(2, 5) def testConstructor(self): class Density(ParameterizedDensity): def __init__(self, p): super(Density, self).__init__() self._register('p') self.set_params(p=p) def log_prob(self, x): return x self.assertRaises(TypeError, Density, 4) def testProperties(self): self.assertEqual(self.pdf.mu, 2) self.assertEqual(self.pdf.precision, 5) self.assertAlmostEqual(self.pdf.sigma, 0.4472, places=3) def testParameterChaining(self): self.assertEqual(self.pdf.precision, 5) self.assertAlmostEqual(self.pdf.sigma, 0.4472, places=3) self.pdf['precision'].set(2) self.assertEqual(self.pdf.precision, 2) self.assertAlmostEqual(self.pdf.sigma, 0.7071, places=3) def testAssignment(self): self.pdf['sigma'] = Scale(55) self.assertEqual(self.pdf.sigma, 55) self.assertEqual(self.pdf['sigma'].name, 'scale') def assign(i): self.pdf['sigma'] = i self.assertRaises(TypeError, assign, 55) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/statistics/pdf/__init__.py0000666000000000000000000004315012266476572024107 0ustar rootroot import numpy import numpy.random import csb.test as test from csb.statistics.pdf import ParameterValueError, EstimationFailureError from csb.statistics.pdf import Normal, GeneralizedNormal, Laplace, Gamma, InverseGamma, GumbelMaximum, GumbelMinimum from csb.statistics.pdf import MultivariateGaussian, Dirichlet, InverseGaussian, GeneralizedInverseGaussian @test.regression class TestDensityRegressions(test.Case): def testParameterValidation(self): """ @see: [CSB 0000132] """ self.assertRaises(ParameterValueError, InverseGaussian, -1, 1) pdf = InverseGaussian() data = [ 3.1, 1.15, 6.86, 0.69, -1.73, -2.91, -2.2800744] def testMu(v): pdf['mu'] = v pdf.mu = v self.assertRaises(ParameterValueError, testMu, -1) self.assertRaises(EstimationFailureError, pdf.estimate, data) @test.unit class TestNormal(test.Case): def testParameters(self): pdf = Normal(2.5, 1.5) pdf.mu = 33 pdf.sigma = 44 self.assertEqual(pdf.mu, 33) self.assertEqual(pdf.sigma, 44) self.assertEqual(pdf.sigma, pdf['sigma']) def testLogProb(self): n = Normal(0, 1) self.assertAlmostEqual(n(0.), 1. / numpy.sqrt(2 * numpy.pi), delta=1e-1) self.assertAlmostEqual(n(1.), numpy.exp(-0.5) / numpy.sqrt(2 * numpy.pi), delta=1e-1) def testParameterEstimation(self): mu, sigma = 2.2, 0.3 data = numpy.random.normal(mu, sigma, 100000) pdf = Normal(1, 1) pdf.estimate(data) self.assertAlmostEqual(pdf.mu, mu, delta=0.05) self.assertAlmostEqual(pdf.sigma, sigma, delta=0.05) def testRandom(self): pdf = Normal(4, 2) data = pdf.random(100000) self.assertAlmostEqual(numpy.mean(data), pdf.mu, delta=0.05) self.assertAlmostEqual(numpy.std(data), pdf.sigma, delta=0.05) @test.unit class TestLaplace(test.Case): def testParameters(self): pdf = Laplace(1.5, 2.5) pdf.mu = 33 pdf.b = 44 self.assertEqual(pdf.mu, 33) self.assertEqual(pdf.b, 44) self.assertEqual(pdf.b, pdf['b']) def propertyAssignment(): pdf.b = -1 def directAssignment(): pdf['b'] = -1 self.assertRaises(ParameterValueError, propertyAssignment) self.assertRaises(ParameterValueError, directAssignment) def testLogProb(self): pdf = Laplace(0, 2) self.assertEqual(pdf(0), 1.0 / (2 * pdf.b)) self.assertEqual(pdf(1), 1 / (2 * pdf.b) * numpy.exp(-1 / pdf.b)) def testParameterEstimation(self): mu, b = 2.2, 2 data = numpy.random.laplace(mu, b, 100000) pdf = Laplace(1, 1) pdf.estimate(data) self.assertAlmostEqual(pdf.mu, mu, places=1) self.assertAlmostEqual(pdf.b, b, places=1) def testRandom(self): pdf = Laplace(4, 2) data = pdf.random(100000) self.assertAlmostEqual(numpy.median(data), pdf.mu, delta=0.05) @test.unit class TestInverseGaussian(test.Case): def testParameters(self): pdf = InverseGaussian(1.5, 2.5) pdf.mu = 3 pdf.shape = 4 self.assertEqual(pdf.mu, 3) self.assertEqual(pdf.shape, 4) self.assertEqual(pdf.mu, pdf['mu']) def propertyAssignment(): pdf.shape = -1 def directAssignment(): pdf['shape'] = -1 self.assertRaises(ParameterValueError, propertyAssignment) self.assertRaises(ParameterValueError, directAssignment) def testLogProb(self): ig = InverseGaussian(1., 1.) self.assertAlmostEqual(ig(1.), numpy.sqrt(1 / (2 * numpy.pi)), delta=1e-5) self.assertAlmostEqual(ig(2.), (numpy.sqrt(1 / (2 * numpy.pi * 2 ** 3)) * numpy.exp(-1. / 4.)), delta=1e-5) def testParameterEstimation(self): mu, shape = 1, 3 data = numpy.random.wald(mu, shape, 100000) pdf = InverseGaussian(1, 1) pdf.estimate(data) self.assertAlmostEqual(pdf.mu, mu, places=2) self.assertAlmostEqual(pdf.shape, shape, delta=0.05) def testRandom(self): ig = InverseGaussian(1., 1.) samples = ig.random(1000000) mu = numpy.mean(samples) var = numpy.var(samples) self.assertAlmostEqual(ig.mu, mu, delta=1e-1) self.assertAlmostEqual(ig.mu ** 3 / ig.shape, var, delta=1e-1) ig = InverseGaussian(3., 6.) samples = ig.random(1000000) mu = numpy.mean(samples) var = numpy.var(samples) self.assertAlmostEqual(ig.mu, mu, delta=1e-1) self.assertAlmostEqual(ig.mu ** 3 / ig.shape, var, delta=5e-1) @test.unit class TestGeneralizedNormal(test.Case): def testParameters(self): pdf = GeneralizedNormal(0, 1, 1) pdf.mu = 11 pdf.alpha = 2 pdf.beta = 3 self.assertEqual(pdf.mu, 11) self.assertEqual(pdf.alpha, 2) self.assertEqual(pdf.beta, 3) self.assertEqual(pdf.beta, pdf['beta']) def propertyAssignment(): pdf.beta = -1 def directAssignment(p): pdf[p] = -1 self.assertRaises(ParameterValueError, propertyAssignment) self.assertRaises(ParameterValueError, directAssignment, 'alpha') self.assertRaises(ParameterValueError, directAssignment, 'beta') def testLogProb(self): from scipy.special import gamma pdf = GeneralizedNormal(0, 1, 1) a = pdf.alpha b = pdf.beta self.assertEqual(pdf(0), b / (2 * a * gamma(1 / b))) self.assertAlmostEqual(pdf(1), 1. / (2 * gamma(1)) * numpy.exp(-1), delta=1e-5) def testParameterEstimation(self): mu, alpha, beta = -0.04, 2.11, 1.90 data = [-1.1712, -2.5608, -0.7143, 2.6218, -2.0655, 0.7544, 1.208, -0.5289, 0.0045, 1.1746, -1.0766, 1.1198, 1.2785, -0.6051, 2.2913, -3.6672, -0.2525, 0.8782, -0.0617, -0.0239] pdf = GeneralizedNormal(1, 1, 1) pdf.estimate(data) self.assertAlmostEqual(pdf.mu, mu, places=2) self.assertAlmostEqual(pdf.alpha, alpha, places=2) self.assertAlmostEqual(pdf.beta, beta, places=1) @test.unit class TestGeneralizedInverseGaussian(test.Case): def testParameters(self): pdf = GeneralizedInverseGaussian(1, 1, 1) pdf.a = 2 pdf.b = 3 pdf.p = 4 self.assertEqual(pdf.a, 2) self.assertEqual(pdf.b, 3) self.assertEqual(pdf.p, 4) self.assertEqual(pdf.p, pdf['p']) def propertyAssignment(): pdf.a = -1 def directAssignment(p): pdf[p] = -1 self.assertRaises(ParameterValueError, propertyAssignment) self.assertRaises(ParameterValueError, directAssignment, 'a') self.assertRaises(ParameterValueError, directAssignment, 'b') self.assertRaises(ParameterValueError, directAssignment, 'p') def testLogProb(self): fx = [2.7939e-24, 1.5305e-03, 2.3028e-02, 6.6302e-02, 1.1759e-01, 1.6810e-01, 2.1365e-01, 2.5255e-01, 2.8438e-01, 3.0937e-01, 3.2806e-01, 3.4111e-01, 3.4922e-01, 3.5307e-01, 3.5329e-01, 3.5048e-01, 3.4515e-01, 3.3778e-01, 3.2878e-01, 3.1850e-01, 3.0726e-01, 2.9531e-01, 2.8289e-01, 2.7018e-01, 2.5736e-01, 2.4454e-01, 2.3185e-01, 2.1937e-01, 2.0717e-01, 1.9532e-01, 1.8385e-01, 1.7280e-01, 1.6220e-01, 1.5205e-01, 1.4236e-01, 1.3315e-01, 1.2440e-01, 1.1611e-01, 1.0828e-01, 1.0088e-01, 9.3917e-02, 8.7363e-02, 8.1207e-02, 7.5432e-02, 7.0021e-02, 6.4958e-02, 6.0224e-02, 5.5804e-02] x = numpy.arange(0.01, 5., 0.1) a = 2. b = 1. p = 2 gig = GeneralizedInverseGaussian(a, b, p) fx2 = gig(x) for i in range(len(fx)): self.assertAlmostEqual(fx[i], fx2[i], delta=1e-1) def testRandom(self): from scipy.special import kv from numpy import sqrt a = 2. b = 1. p = 1 gig = GeneralizedInverseGaussian(a, b, p) samples = gig.random(10000) mu_analytical = sqrt(b) * kv(p + 1, sqrt(a * b)) / (sqrt(a) * kv(p, sqrt(a * b))) var_analytical = b * kv(p + 2, sqrt(a * b)) / a / kv(p, sqrt(a * b)) - mu_analytical ** 2 mu = numpy.mean(samples) var = numpy.var(samples) self.assertAlmostEqual(mu_analytical, mu, delta=1e-1) self.assertAlmostEqual(var_analytical, var, delta=1e-1) @test.unit class TestGamma(test.Case): def testParameters(self): pdf = Gamma(1, 1) pdf.alpha = 2 pdf.beta = 3 self.assertEqual(pdf.alpha, 2) self.assertEqual(pdf.beta, 3) self.assertEqual(pdf.beta, pdf['beta']) def propertyAssignment(): pdf.beta = -1 def directAssignment(p): pdf[p] = -1 self.assertRaises(ParameterValueError, propertyAssignment) self.assertRaises(ParameterValueError, directAssignment, 'alpha') self.assertRaises(ParameterValueError, directAssignment, 'beta') def testLogProb(self): g = Gamma(1., 1.) self.assertAlmostEqual(g(1.), numpy.exp(-1.), delta=1e-5) self.assertAlmostEqual(g(2.), numpy.exp(-2.), delta=1e-5) g = Gamma(2., 1.) self.assertAlmostEqual(g(1.), 1. * numpy.exp(-1), delta=1e-5) self.assertAlmostEqual(g(2.), 2. * numpy.exp(-2), delta=1e-5) def testParameterEstimation(self): alpha = 0.1 beta = 0.1 data = numpy.random.gamma(alpha, 1. / beta, 10000) pdf = Gamma(1, 1) pdf.estimate(data) self.assertAlmostEqual(pdf.alpha, alpha, places=2) self.assertAlmostEqual(pdf.beta, beta, places=1) def testRandom(self): gamma = Gamma(1., 1.) samples = gamma.random(10000) mu = numpy.mean(samples) var = numpy.var(samples) self.assertAlmostEqual(gamma.alpha / gamma.beta, mu, delta=1e-1) self.assertAlmostEqual(gamma.alpha / gamma.beta ** 2, var, delta=1e-1) @test.unit class TestInverseGamma(test.Case): def testParameters(self): pdf = InverseGamma(1, 1) pdf.alpha = 2 pdf.beta = 3 self.assertEqual(pdf.alpha, 2) self.assertEqual(pdf.beta, 3) self.assertEqual(pdf.beta, pdf['beta']) def propertyAssignment(): pdf.beta = -1 def directAssignment(p): pdf[p] = -1 self.assertRaises(ParameterValueError, propertyAssignment) self.assertRaises(ParameterValueError, directAssignment, 'alpha') self.assertRaises(ParameterValueError, directAssignment, 'beta') def testLogProb(self): ig = InverseGamma(1., 1.) self.assertAlmostEqual(ig(1.), numpy.exp(-1.), delta=1e-5) self.assertAlmostEqual(ig(2.), 2 ** -2 * numpy.exp(-0.5), delta=1e-5) ig = InverseGamma(2., 1.) self.assertAlmostEqual(ig(1.), 1. * numpy.exp(-1), delta=1e-5) self.assertAlmostEqual(ig(2.), 2.** -3 * numpy.exp(-0.5), delta=1e-5) @test.unit class TestMultivariateGaussian(test.Case): def testParameters(self): pdf = MultivariateGaussian(numpy.zeros(3), numpy.eye(3)) d = 2 pdf.mu = numpy.zeros(d) pdf.sigma = numpy.eye(d) self.assertEqual(list(pdf.mu), [0, 0]) self.assertEqual(pdf.sigma.tolist(), numpy.eye(d).tolist()) def testLogProb(self): mg = MultivariateGaussian(numpy.zeros(2), numpy.eye(2)) self.assertAlmostEqual(mg(numpy.zeros(2)), 1. / (2 * numpy.pi), delta=1e-1) self.assertAlmostEqual(mg(numpy.ones(2)), 1. / (2 * numpy.pi) * numpy.exp(-0.5), delta=1e-1) def testParameterEstimation(self): d = 3 mu = numpy.ones(d) sigma = numpy.eye(d) pdf = MultivariateGaussian(mu, sigma) samples = pdf.random(100000) pdf.estimate(samples) for i in range(d): self.assertAlmostEqual(pdf.mu[i], mu[i], delta=1e-1) for j in range(d): self.assertAlmostEqual(pdf.sigma[i, j], sigma[i, j], delta=1e-1) d = 3 mu = numpy.array([0., 1., 2.]) sigma = numpy.random.random((d, d)) sigma = numpy.dot(sigma, sigma.T) pdf = MultivariateGaussian(mu, sigma) samples = pdf.random(1000000) pdf.estimate(samples) for i in range(d): self.assertAlmostEqual(pdf.mu[i], mu[i], delta=1e-1) for j in range(d): self.assertAlmostEqual(pdf.sigma[i, j], sigma[i, j], delta=1e-1) @test.unit class TestDirichlet(test.Case): def testParameters(self): pdf = Dirichlet([1, 1]) alpha = numpy.array([2, 2]) pdf.alpha = numpy.array([2, 2]) self.assertEqual(pdf.alpha.tolist(), alpha.tolist()) self.assertEqual(pdf.alpha.tolist(), pdf['alpha'].tolist()) def testLogProb(self): alpha = numpy.array([2, 2]) pdf = Dirichlet(alpha) x = numpy.array([0.5, 0.5]) self.assertAlmostEqual(pdf(x), 1.5, places=2) x = numpy.array([0.1, 0.9]) self.assertAlmostEqual(pdf(x), .54, places=2) x = numpy.array([0.9, 0.1]) self.assertAlmostEqual(pdf(x), .54, places=2) x = numpy.array([[0.9, 0.1], [0.1, 0.9], [0.5, 0.5]]) self.assertAlmostEqual(pdf(x)[0], .54, places=2) self.assertAlmostEqual(pdf(x)[1], .54, places=2) self.assertAlmostEqual(pdf(x)[2], 1.5, places=2) def testParameterEstimation(self): alpha = numpy.array([1., 1., 1.]) pdf = Dirichlet(alpha) self.assertAlmostEqual(pdf(numpy.array([1., 0., 0])), pdf(numpy.array([0., 1., 0])), delta=1e-1) self.assertAlmostEqual(pdf(numpy.array([1. / 3., 1. / 3., 1. / 3])), pdf(numpy.array([0., 1., 0])), delta=1e-1) alpha = numpy.array([16., 16., 16.]) pdf = Dirichlet(alpha) self.assertAlmostEqual(pdf(numpy.array([1., 0., 0])), pdf(numpy.array([0., 1., 0])), delta=1e-1) self.assertAlmostEqual(pdf(numpy.array([1., 0., 0])), pdf(numpy.array([0., 0., 1])), delta=1e-1) self.assertNotEqual(pdf(numpy.array([1. / 3., 1. / 3., 1. / 3])), pdf(numpy.array([0., 1., 0]))) alpha = numpy.array([1., 1., 1.]) pdf = Dirichlet(alpha) samples = pdf.random(100000) pdf.estimate(samples) for i in range(len(alpha)): self.assertAlmostEqual(pdf.alpha[i], alpha[i], delta=1e-1) alpha = numpy.array([200., 60., 20.]) pdf = Dirichlet(alpha) samples = pdf.random(100000) pdf.estimate(samples) for i in range(len(alpha)): self.assertAlmostEqual(pdf.alpha[i], alpha[i], delta=1e1) @test.unit class TestGumbelMinimum(test.Case): @property def klass(self): return GumbelMinimum def testParameters(self): pdf = self.klass(1, 1) pdf.mu = 2 pdf.beta = 3 self.assertEqual(pdf.mu, 2) self.assertEqual(pdf.beta, 3) self.assertEqual(pdf.beta, pdf['beta']) def propertyAssignment(): pdf.beta = -1 def directAssignment(): pdf['beta'] = -1 self.assertRaises(ParameterValueError, propertyAssignment) self.assertRaises(ParameterValueError, directAssignment) def testLogProb(self): pdf = self.klass(0, 2) self.assertAlmostEqual(pdf(0), 1.0 / (pdf.beta * numpy.e)) def testParameterEstimation(self): mu, beta = 4, 2 data = -numpy.random.gumbel(-mu, beta, 1000000) pdf = GumbelMinimum(1, 1) pdf.estimate(data) self.assertAlmostEqual(pdf.mu, mu, delta=0.01) self.assertAlmostEqual(pdf.beta, beta, delta=0.01) def testRandom(self): pdf = self.klass(4, 2) data = pdf.random(100000) beta = numpy.sqrt(6 * numpy.var(data)) / numpy.pi self.assertAlmostEqual(pdf.beta, beta, delta=0.05) @test.unit class TestGumbelMaximum(TestGumbelMinimum): @property def klass(self): return GumbelMaximum def testParameterEstimation(self): mu, beta = 1, 2 data = numpy.random.gumbel(mu, beta, 1000000) pdf = GumbelMaximum(1, 1) pdf.estimate(data) self.assertAlmostEqual(pdf.mu, mu, delta=0.01) self.assertAlmostEqual(pdf.beta, beta, delta=0.01) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/statistics/ars.py0000666000000000000000000000105612266476572022363 0ustar rootrootimport numpy import csb.test as test from csb.statistics.ars import ARS, Gauss @test.functional class TestARS(test.Case): def testNormal(self): mu = 5. sigma = 1. ars = ARS(Gauss(mu, sigma)) ars.initialize([mu - 1., mu + 1.1], z0=-10., zmax=30) samples = numpy.array([ars.sample() for i in range(10000)]) self.assertAlmostEqual(mu, numpy.mean(samples), delta=0.5) self.assertAlmostEqual(sigma, numpy.std(samples), delta=0.5) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/statistics/maxent.py0000666000000000000000000000265612266476572023101 0ustar rootrootimport numpy import csb.test as test import csb.io from scipy.optimize import fmin_powell from csb.numeric import log_sum_exp from csb.statistics.maxent import MaxentModel, MaxentPosterior @test.functional class TestMaxent(test.Case): def setUp(self): super(TestMaxent, self).setUp() self.data_fn = self.config.getTestFile('maxent.pickle') @test.skip("slow") def testMaxent(self): k = 2 data = csb.io.load(self.data_fn) model = MaxentModel(k) model.sample_weights() posterior = MaxentPosterior(model, data[:100000] / 180. * numpy.pi) model.get() * 1. x0 = posterior.model.get().flatten() target = lambda w:-posterior(w, n=50) x = fmin_powell(target, x0, disp=False) self.assertTrue(x != None) self.assertTrue(len(x) == k * k * 4) posterior.model.set(x) posterior.model.normalize(True) xx = numpy.linspace(0 , 2 * numpy.pi, 500) fx = posterior.model.log_prob(xx, xx) self.assertAlmostEqual(posterior.model.log_z(integration='simpson'), posterior.model.log_z(integration='trapezoidal'), places=2) self.assertTrue(fx != None) z = numpy.exp(log_sum_exp(numpy.ravel(fx))) self.assertAlmostEqual(z * xx[1] ** 2, 1., places=1) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/statistics/mixtures.py0000666000000000000000000000454312266476572023462 0ustar rootrootfrom numpy import array, linspace from csb import test from csb.bio.io.wwpdb import LegacyStructureParser from csb.statistics import mixtures @test.functional class TestMixtures(test.Case): w_ref_segments = array([ 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2]) w_ref_conformers = array([2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 1, 1]) def _ake_ensemble_coords(self): pdbfile = self.config.getTestFile('ake-xray-ensemble-ca.pdb') ensemble = LegacyStructureParser(pdbfile).parse_models() X = array([model.get_coordinates(['CA'], True) for model in ensemble]) self.assertEqual(X.shape, (16, 211, 3)) self._ake_ensemble_coords = lambda: X return X def testSegmentMixture(self): self._testMixture(mixtures.SegmentMixture, self.w_ref_segments) def testConformerMixture(self): self._testMixture(mixtures.ConformerMixture, self.w_ref_conformers, 14./16.) def _testMixture(self, cls, w_ref, min_overlap=0.9, repeats=5): X = self._ake_ensemble_coords() K = len(set(w_ref)) # non-randomized heuristic with BIC m = cls.new(X) overlap = m.overlap(w_ref) self.assertTrue(overlap >= min_overlap, 'mixture not reproduced with heuristic') # annealing (randomized initialization) m = cls(X, K, False) for _ in range(repeats): m.randomize_scales() m.anneal(linspace(2.0, 0.1, 10)) overlap = m.overlap(w_ref) if overlap >= min_overlap: break else: self.assertTrue(False, 'mixture not reproduced with annealing') if __name__ == '__main__': test.Console() # vi:expandtab:smarttab python-csb-1.2.3+dfsg.orig/csb/test/cases/statistics/__init__.py0000666000000000000000000000260012266476572023331 0ustar rootroot import numpy import numpy.random import csb.test as test from csb.statistics import Cumulative from csb.statistics import kurtosis, skewness, autocorrelation @test.functional class TestStatFunction(test.Case): def testCumulative(self): from scipy.stats import norm x = numpy.linspace(-5., 5., 200) samples = numpy.random.normal(size=100000) cumula = Cumulative(samples) c = cumula(x) cx = norm.cdf(x) for i in range(199): self.assertAlmostEqual(cx[i], c[i], delta=1e-2) def testKurtosis(self): samples = numpy.random.normal(size=100000) self.assertAlmostEqual(kurtosis(samples), 0., delta=1e-1) samples = numpy.random.uniform(-2., 2., size=100000) self.assertAlmostEqual(kurtosis(samples), -1.2, delta=1e-1) def testSkewness(self): samples = numpy.random.gamma(2., 0.5, size=100000) self.assertAlmostEqual(skewness(samples), 2. / numpy.sqrt(2.), delta=1e-1) def testAutorcorrelation(self): x = numpy.random.normal(size=1000) + numpy.sin(numpy.linspace(0., 2 * numpy.pi, 1000)) n = 10 ac = autocorrelation(x, n) self.assertAlmostEqual(ac[0], 1., delta=1e-1) def testEntropy(self): pass def testCircvar(self): pass def testCircmean(self): pass python-csb-1.2.3+dfsg.orig/csb/test/cases/numeric/0000755000000000000000000000000012300362004020433 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/cases/numeric/integrators.py0000666000000000000000000000465712266476572023421 0ustar rootrootimport numpy as np import csb.test as test from math import cos from csb.numeric.integrators import LeapFrog, FastLeapFrog, VelocityVerlet, AbstractGradient from csb.statistics.samplers import State @test.functional class TestIntegrators(test.Case): def setUp(self): super(TestIntegrators, self).setUp() self.dt = 0.1 self.grad = self._createGradient(1.) self.nsteps = 100 self.state = State(np.array([1.]), np.array([0.])) def _createGradient(self, sigma): class Grad(AbstractGradient): def evaluate(self, q, t): return q / (sigma ** 2) return Grad() def _run(self, algorithm): result = algorithm.integrate(self.state, self.nsteps).final.position self.assertAlmostEqual(result, cos(self.nsteps * self.dt), delta=0.1) def testLeapFrog(self): algorithm = LeapFrog(self.dt, self.grad) self._run(algorithm) def testFastLeapFrog(self): algorithm = FastLeapFrog(self.dt, self.grad) self._run(algorithm) def testVelocityVerlet(self): algorithm = VelocityVerlet(self.dt, self.grad) self._run(algorithm) @test.regression class ReferenceRegressions(test.Case): """ @see: [0000108] """ def setUp(self): super(ReferenceRegressions, self).setUp() self.dt = 0.1 self.grad = self._createGradient(1.) self.nsteps = 100 self.state = State(np.array([1.]), np.array([0.])) def _createGradient(self, sigma): class Grad(AbstractGradient): def evaluate(self, q, t): return q / (sigma ** 2) return Grad() def _run(self, algorithm): result = algorithm.integrate(self.state, self.nsteps, return_trajectory=True) self.assertFalse(result[0].position[0] == result[10].position[0]) self.assertFalse(result[10].position[0] == result[20].position[0]) self.assertFalse(result[0].position == result.final.position) def testLeapFrog(self): algorithm = LeapFrog(self.dt, self.grad) self._run(algorithm) def testVelocityVerlet(self): algorithm = VelocityVerlet(self.dt, self.grad) self._run(algorithm) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/numeric/__init__.py0000666000000000000000000003111212266476572022601 0ustar rootrootimport csb.test as test import numpy as np @test.regression class MathRegressions(test.Case): def testDihedralAngles(self): """ r526 """ from csb.numeric import dihedral_angle a = np.array([2, 0., 0.]) b = np.array([0, 0., 0.]) c = np.array([0, 2., 0.]) d = np.array([0, 4., -4.]) self.assertEqual(dihedral_angle(a, b, c, d), 90.0) self.assertEqual(dihedral_angle(a, b, c, a), 0.0) self.assertEqual(dihedral_angle(a, b, c, -d), -90.0) @test.unit class TestMath(test.Case): def testDihedralAngles(self): from csb.numeric import dihedral_angle a = np.array([1, 0., 0.]) b = np.array([0, 0., 0.]) c = np.array([0, 1., 0.]) d = np.array([0, 1., -1.]) self.assertEqual(dihedral_angle(a, b, c, d), 90.0) self.assertEqual(dihedral_angle(a, b, c, d + a), 45.0) self.assertEqual(dihedral_angle(a, b, c, a), 0.0) self.assertEqual(dihedral_angle(a, b, c, -d), -90.0) def testLog(self): from csb.numeric import log, LOG_MAX, LOG_MIN from numpy import log as ref_log x = np.linspace(LOG_MIN, LOG_MAX, 1000000) self.assertTrue((log(x) == ref_log(x)).all()) self.assertEqual(log(10 * LOG_MAX), log(LOG_MAX)) self.assertEqual(log(0.1 * LOG_MIN), log(LOG_MIN)) def testExp(self): from csb.numeric import exp, EXP_MAX, EXP_MIN from numpy import exp as ref_exp x = np.linspace(EXP_MIN, EXP_MAX, 100000) self.assertTrue((exp(x) == ref_exp(x)).all()) self.assertEqual(exp(EXP_MAX + 10.), exp(EXP_MAX)) self.assertEqual(exp(10. * EXP_MIN), exp(EXP_MIN)) def testPolar(self): from csb.numeric import polar, from_polar rand = np.random.random((10000, 3)) result = np.array(list(map(polar, map(from_polar, rand)))) eps = 1e-8 self.assertTrue((np.abs(rand - result) < eps).all()) self.assertTrue((np.abs(polar(np.array([0., 1.0])) - \ np.array([1., np.pi * 0.5])) < eps).all()) def testFromPolar(self): from csb.numeric import polar, from_polar rand = np.random.random((10000, 3)) result = np.array(list(map(from_polar, map(polar, rand)))) eps = 1e-8 self.assertTrue((np.abs(rand - result) < eps).all()) self.assertTrue((np.abs(from_polar(np.array([1., np.pi * 0.5])) - \ np.array([0., 1.0])) < eps).all()) def testRadian2Degree(self): from csb.numeric import degree2radian, radian2degree rand = np.random.random(10000) * 2 * np.pi eps = 1e-8 self.assertTrue((np.abs(rand - degree2radian(radian2degree(rand)))\ < eps).all()) def testDegree2Radian(self): from csb.numeric import degree2radian, radian2degree rand = np.random.random(10000) * 2 * np.pi eps = 1e-8 self.assertTrue((np.abs(rand - degree2radian(radian2degree(rand)))\ < eps).all()) def testRotationMatrix(self): from csb.numeric import rotation_matrix, axis_and_angle R1 = [[0, 1, 0], [-1, 0, 0], [0, 0, 1]] R2 = rotation_matrix([0, 0, 1], np.pi / 2.0) axis, angle = axis_and_angle(R2) R3 = rotation_matrix(axis, angle) self.assertAlmostEqual(angle, np.pi / 2.0) self.assertTrue(np.allclose(R1, R2)) self.assertTrue(np.allclose(R1, R3)) @test.unit class TestNumeric(test.Case): def testTrapezoidal(self): from csb.numeric import trapezoidal, exp x = np.linspace(-10., 10, 1000) y = exp(-0.5 * x * x) / np.sqrt(2 * np.pi) self.assertAlmostEqual(trapezoidal(x, y), 1.0, 10) def testLogTrapezoidal(self): from csb.numeric import log_trapezoidal, log x = np.linspace(-100., 100, 1000) y = -0.5 * x * x - log(np.sqrt(2 * np.pi)) self.assertTrue(abs(log_trapezoidal(y, x)) <= 1e-8) def testTrapezoidal2D(self): from csb.numeric import trapezoidal_2d, exp from numpy import pi xx = np.linspace(-10., 10, 500) yy = np.linspace(-10., 10, 500) X, Y = np.meshgrid(xx, yy) x = np.array(list(zip(np.ravel(X), np.ravel(Y)))) # mean = np.zeros((2,)) cov = np.eye(2) mu = np.ones(2) # D = 2 q = np.sqrt(np.clip(np.sum((x - mu) * np.dot(x - mu, np.linalg.inv(cov).T), -1), 0., 1e308)) f = exp(-0.5 * q ** 2) / ((2 * pi) * np.sqrt(np.abs(np.linalg.det(cov)))) f = f.reshape((len(xx), len(yy))) I = trapezoidal_2d(f) * (xx[1] - xx[0]) * (yy[1] - yy[0]) self.assertTrue(abs(I - 1.) <= 1e-8) def testSimpson2D(self): from csb.numeric import simpson_2d, exp from numpy import pi xx = np.linspace(-10., 10, 500) yy = np.linspace(-10., 10, 500) X, Y = np.meshgrid(xx, yy) x = np.array(list(zip(np.ravel(X), np.ravel(Y)))) # mean = np.zeros((2,)) cov = np.eye(2) mu = np.ones(2) # D = 2 q = np.sqrt(np.clip(np.sum((x - mu) * np.dot(x - mu, np.linalg.inv(cov).T), -1), 0., 1e308)) f = exp(-0.5 * q ** 2) / ((2 * pi) * np.sqrt(np.abs(np.linalg.det(cov)))) f = f.reshape((len(xx), len(yy))) I = simpson_2d(f) * (xx[1] - xx[0]) * (yy[1] - yy[0]) self.assertTrue(abs(I - 1.) <= 1e-8) def testLogTrapezoidal2D(self): from csb.numeric import log_trapezoidal_2d, log from numpy import pi xx = np.linspace(-10., 10, 500) yy = np.linspace(-10., 10, 500) X, Y = np.meshgrid(xx, yy) x = np.array(list(zip(np.ravel(X), np.ravel(Y)))) # mean = np.zeros((2,)) cov = np.eye(2) mu = np.ones(2) # D = 2 q = np.sqrt(np.clip(np.sum((x - mu) * np.dot(x - mu, np.linalg.inv(cov).T), -1), 0., 1e308)) f = -0.5 * q ** 2 - log((2 * pi) * np.sqrt(np.abs(np.linalg.det(cov)))) f = f.reshape((len(xx), len(yy))) logI = log_trapezoidal_2d(f, xx, yy) self.assertTrue(abs(logI) <= 1e-8) @test.functional class InvertibleMatrixTest(test.Case): d = 100 # Find some random invertible matrix m_general = np.random.uniform(low=-2, high=2, size=(d, d)) while np.linalg.det(m_general) == 0: m_general = np.random.uniform(low=-2, high=2, size=(d, d)) m_general_inv = np.linalg.inv(m_general) m_diagonal = np.diag(np.random.uniform(low=-2, high=2, size=d)) m_diagonal_inv = np.linalg.inv(m_diagonal) m_2unity = np.eye(d) * 2. m_2unity_inv = np.linalg.inv(m_2unity) def invertMatrix(self, matrix): from csb.numeric import InvertibleMatrix for i in range(1000): testmatrix = InvertibleMatrix(matrix) dummy = testmatrix.inverse @test.skip("machine-specific") def testDiagonalTweak(self): self.assertFasterThan(0.75, self.invertMatrix, self.m_diagonal) @test.skip("machine-specific") def testUnityMultipleTweak(self): self.assertFasterThan(0.5, self.invertMatrix, self.m_2unity) def testCaching(self): from csb.numeric import InvertibleMatrix # Initialize with matrix testmatrix = InvertibleMatrix(self.m_general) # Check if it worked self.assertListAlmostEqual(testmatrix._matrix.flatten().tolist(), self.m_general.flatten().tolist()) # Because the testmatrix.inverse hasn't been accessed yet, testmatrix._inverse should be None self.assertEqual(testmatrix._inverse_matrix, None) # Now we access testmatrix.inverse, which onyl now actually calculates the inverse self.assertListAlmostEqual(testmatrix.inverse.flatten().tolist(), self.m_general_inv.flatten().tolist()) # Let's change testmatrix via testmatrix.__imul__ testmatrix *= 2. # Check if that worked self.assertListAlmostEqual(testmatrix._matrix.flatten().tolist(), (2.0 * self.m_general.flatten()).tolist()) # This operation should not have changed the testmatrix._inverse_matrix field, as # we didn't access testmatrix.inverse again self.assertListAlmostEqual(testmatrix._inverse_matrix.flatten().tolist(), self.m_general_inv.flatten().tolist()) # New we access testmatrix.inverse, which calculates the inverse and updates the field self.assertListAlmostEqual(testmatrix.inverse.flatten().tolist(), (self.m_general_inv / 2.0).flatten().tolist()) # The same again for testmatrix.__idiv__ testmatrix /= 2. # Check if that worked self.assertListAlmostEqual(testmatrix._matrix.flatten().tolist(), (self.m_general.flatten()).tolist()) # This operation should not have changed the testmatrix._inverse_matrix field, as # we didn't access testmatrix.inverse again self.assertListAlmostEqual(testmatrix._inverse_matrix.flatten().tolist(), (self.m_general_inv / 2.0).flatten().tolist()) # New we access testmatrix.inverse, which calculates the inverse and updates the field self.assertListAlmostEqual(testmatrix.inverse.flatten().tolist(), self.m_general_inv.flatten().tolist()) # Initialize with inverse matrix testmatrix = InvertibleMatrix(inverse_matrix=self.m_general_inv) # Let's see if that worked, e.g. if the testmatrix._inverse_matrix field has been # set correctly self.assertListAlmostEqual(testmatrix._inverse_matrix.flatten().tolist(), self.m_general_inv.flatten().tolist()) # Check if the property returns what it's supposed to be self.assertListAlmostEqual(testmatrix.inverse.flatten().tolist(), self.m_general_inv.flatten().tolist()) # We didn't call testmatrix.__getitem__() yet, so testmatrix._matrix should be None self.assertEqual(testmatrix._matrix, None) # To include the numerical error invinv = np.linalg.inv(self.m_general_inv) # Now we access testmatrix by its __getitem__ method, which calculates the # testmatrix._matrix field from the testmatrix._inverse_matrix by inversion for i in range(len(testmatrix)): self.assertListAlmostEqual(testmatrix[i].tolist(), invinv[i].tolist()) testmatrix = InvertibleMatrix(inverse_matrix=self.m_general_inv) # Let's change testmatrix via testmatrix.__imul__ testmatrix *= 2. # That shouldn't have changed the testmatrix._matrix field (which currently # should be None), but the testmatrix._inverse_matrix field by a factor of 1/2.0 = 0.5 self.assertEqual(testmatrix._matrix, None) self.assertListAlmostEqual(testmatrix._inverse_matrix.flatten().tolist(), (self.m_general_inv / 2.0).flatten().tolist()) # Now we access testmatrix by __getitem__, which calculates the matrix # from the inverse and updates the field testmatrix._matrix invinv *= 2.0 for i in range(len(testmatrix)): self.assertListAlmostEqual(testmatrix[i].tolist(), invinv[i].tolist()) # The same again for testmatrix.__idiv__ testmatrix = InvertibleMatrix(inverse_matrix=self.m_general_inv) testmatrix /= 2. # Check if testmatrix._matrix is None and if the testmatrix._inverse field # has been multiplied by a factor of 2.0 self.assertEqual(testmatrix._matrix, None) self.assertListAlmostEqual(testmatrix.inverse.flatten().tolist(), (self.m_general_inv * 2.0).flatten().tolist()) # All that is supposed to leave testmatrix._matrix with None: self.assertEqual(testmatrix._matrix, None) # Now we access testmatrix by __getitem__ again, which calculates the matrix from # its inverse and updates the field invinv /= 4.0 for i in range(len(testmatrix)): self.assertListAlmostEqual(testmatrix[i].tolist(), invinv[i].tolist()) def assertListAlmostEqual(self, first, second, places=None, msg=None, delta=0.00000001): for i, j in zip(first, second): self.assertAlmostEqual(i, j, places=places, msg=msg, delta=delta) if __name__ == '__main__': test.Console() python-csb-1.2.3+dfsg.orig/csb/test/cases/__init__.py0000666000000000000000000000010012266476572021130 0ustar rootroot""" Root package, containing all test cases as sub-packages. """python-csb-1.2.3+dfsg.orig/csb/test/data/0000755000000000000000000000000012300362004016604 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/test/data/test2.hhm0000666000000000000000000000073212266476574020406 0ustar rootrootHHsearch 1.5 NAME name FAM fam LENG 2 match states, 2 columns in multiple alignment NEFF 0.0 PCT False SEQ # NULL 5346 8263 5863 HMM A C E M->M M->I M->D I->M I->I D->M D->D Neff Neff_I Neff_D 0 * 0 * * * * * * * A 1 0 1000 1584 1 321 3321 3321 1000 1000 1000 1000 * * * C 2 0 1000 1584 2 0 * * 0 * 0 * * * * //python-csb-1.2.3+dfsg.orig/csb/test/data/mapping.pdb0000666000000000000000000000173012266476572020766 0ustar rootrootHEADER RIBOSOME 30-MAR-01 1GIY COMPND MOL_ID: 1; COMPND 2 MOLECULE: 50S RIBOSOMAL PROTEIN L3; COMPND 3 CHAIN: E; SEQRES 1 E 338 LEU VAL ASN ASP GLU PRO ASN SER PRO ARG GLU GLY MET SEQRES 2 E 338 GLU GLU THR VAL PRO VAL THR VAL ILE GLU THR PRO PRO ATOM 3430 CA MET E 65 -35.315 183.547 344.254 1.00 0.00 C ATOM 3431 CA GLU E 66 -31.330 184.145 343.173 1.00 0.00 C ATOM 3432 CA THR E 67 -27.574 184.326 344.054 1.00 0.00 C ATOM 3433 CA VAL E 68 -25.637 187.772 343.919 1.00 0.00 C TER 3634 VAL E 68 END python-csb-1.2.3+dfsg.orig/csb/test/data/ake-xray-ensemble-ca.pdb0000666000000000000000000102664312266476572023240 0ustar rootrootNUMMDL 16 MODEL 1 ATOM 1 CA MET A 1 -10.579 6.765 -11.544 1.00 40.90 C ATOM 2 CA ARG A 2 -7.442 4.531 -11.110 1.00 31.40 C ATOM 3 CA ILE A 3 -4.466 5.502 -8.943 1.00 8.40 C ATOM 4 CA ILE A 4 -1.284 3.679 -7.872 1.00 24.50 C ATOM 5 CA LEU A 5 0.221 4.738 -4.506 1.00 9.80 C ATOM 6 CA LEU A 6 3.916 3.978 -4.640 1.00 3.30 C ATOM 7 CA GLY A 7 6.354 4.961 -1.915 1.00 10.80 C ATOM 8 CA ALA A 8 9.017 3.983 0.530 1.00 6.90 C ATOM 9 CA ALA A 11 5.867 6.748 4.072 1.00 7.10 C ATOM 10 CA GLY A 12 2.118 6.952 4.846 1.00 4.90 C ATOM 11 CA LYS A 13 0.465 5.424 1.680 1.00 19.60 C ATOM 12 CA GLY A 14 -2.116 3.291 3.429 1.00 2.70 C ATOM 13 CA THR A 15 -3.016 6.037 5.914 1.00 0.80 C ATOM 14 CA GLN A 16 -4.041 8.131 2.890 1.00 6.60 C ATOM 15 CA ALA A 17 -5.628 5.320 0.873 1.00 19.00 C ATOM 16 CA GLN A 18 -8.593 5.787 3.190 1.00 16.50 C ATOM 17 CA PHE A 19 -9.133 9.452 2.388 1.00 24.20 C ATOM 18 CA ILE A 20 -8.852 8.982 -1.361 1.00 22.20 C ATOM 19 CA MET A 21 -11.223 6.084 -1.026 1.00 20.40 C ATOM 20 CA GLU A 22 -14.019 8.151 0.495 1.00 32.80 C ATOM 21 CA LYS A 23 -13.427 11.411 -1.186 1.00 38.80 C ATOM 22 CA TYR A 24 -13.162 10.075 -4.718 1.00 28.40 C ATOM 23 CA GLY A 25 -15.328 7.013 -3.934 1.00 28.70 C ATOM 24 CA ILE A 26 -13.067 4.050 -5.190 1.00 14.50 C ATOM 25 CA PRO A 27 -12.051 0.565 -3.755 1.00 20.70 C ATOM 26 CA GLN A 28 -8.834 0.613 -1.772 1.00 20.90 C ATOM 27 CA ILE A 29 -6.920 -2.488 -2.953 1.00 19.20 C ATOM 28 CA SER A 30 -4.342 -3.294 -0.397 1.00 10.00 C ATOM 29 CA THR A 31 -2.320 -6.467 -1.235 1.00 10.20 C ATOM 30 CA GLY A 32 -0.880 -6.145 2.261 1.00 4.60 C ATOM 31 CA ASP A 33 -4.269 -6.287 3.921 1.00 23.60 C ATOM 32 CA MET A 34 -5.545 -9.023 1.692 1.00 9.00 C ATOM 33 CA LEU A 35 -2.544 -11.373 2.240 1.00 17.80 C ATOM 34 CA ARG A 36 -2.849 -10.623 5.948 1.00 19.40 C ATOM 35 CA ALA A 37 -6.579 -11.375 5.751 1.00 15.50 C ATOM 36 CA ALA A 38 -6.015 -14.629 3.927 1.00 12.30 C ATOM 37 CA VAL A 39 -3.668 -15.484 6.671 1.00 14.30 C ATOM 38 CA LYS A 40 -6.103 -14.836 9.507 1.00 36.10 C ATOM 39 CA SER A 41 -8.822 -16.892 7.837 1.00 34.00 C ATOM 40 CA GLY A 42 -6.673 -20.037 7.125 1.00 17.40 C ATOM 41 CA SER A 43 -7.410 -19.797 3.412 1.00 17.00 C ATOM 42 CA GLU A 44 -5.025 -21.667 1.164 1.00 31.80 C ATOM 43 CA LEU A 45 -3.146 -18.494 0.120 1.00 24.10 C ATOM 44 CA GLY A 46 -2.872 -17.736 3.799 1.00 19.60 C ATOM 45 CA LYS A 47 -0.714 -20.887 4.186 1.00 24.40 C ATOM 46 CA GLN A 48 1.731 -19.868 1.488 1.00 23.50 C ATOM 47 CA ALA A 49 1.983 -16.205 2.350 1.00 22.90 C ATOM 48 CA LYS A 50 2.513 -16.067 6.121 1.00 20.40 C ATOM 49 CA ASP A 51 5.998 -17.434 6.394 1.00 35.90 C ATOM 50 CA ILE A 52 7.105 -15.237 3.562 1.00 32.10 C ATOM 51 CA MET A 53 5.434 -12.206 4.977 1.00 24.20 C ATOM 52 CA ASP A 54 6.803 -12.778 8.351 1.00 31.80 C ATOM 53 CA ALA A 55 10.229 -13.182 6.911 1.00 17.50 C ATOM 54 CA GLY A 56 10.300 -9.846 5.174 1.00 10.60 C ATOM 55 CA LYS A 57 10.467 -11.663 1.821 1.00 9.80 C ATOM 56 CA LEU A 58 8.055 -10.475 -0.869 1.00 12.40 C ATOM 57 CA VAL A 59 5.368 -12.907 -1.790 1.00 18.90 C ATOM 58 CA THR A 60 5.638 -14.536 -5.229 1.00 19.60 C ATOM 59 CA ASP A 61 4.665 -12.611 -8.336 1.00 22.40 C ATOM 60 CA GLU A 62 2.697 -15.406 -9.954 1.00 35.10 C ATOM 61 CA LEU A 63 0.489 -15.409 -6.796 1.00 20.50 C ATOM 62 CA VAL A 64 -0.133 -11.775 -5.964 1.00 8.80 C ATOM 63 CA ILE A 65 -0.916 -10.851 -9.679 1.00 15.60 C ATOM 64 CA ALA A 66 -3.516 -13.635 -9.410 1.00 13.10 C ATOM 65 CA LEU A 67 -5.006 -12.207 -6.191 1.00 8.00 C ATOM 66 CA VAL A 68 -5.200 -8.725 -7.667 1.00 6.20 C ATOM 67 CA LYS A 69 -6.821 -9.736 -11.031 1.00 27.20 C ATOM 68 CA GLU A 70 -9.563 -11.522 -9.182 1.00 36.60 C ATOM 69 CA ARG A 71 -10.255 -8.399 -7.162 1.00 23.90 C ATOM 70 CA ILE A 72 -10.199 -5.606 -9.874 1.00 24.00 C ATOM 71 CA ALA A 73 -12.649 -7.984 -11.561 1.00 54.00 C ATOM 72 CA GLN A 74 -15.307 -7.464 -8.936 1.00 46.10 C ATOM 73 CA GLU A 75 -18.209 -5.108 -9.588 1.00 70.10 C ATOM 74 CA ASP A 76 -16.938 -2.415 -7.208 1.00 43.40 C ATOM 75 CA CYS A 77 -13.679 -1.855 -9.021 1.00 18.30 C ATOM 76 CA ARG A 78 -16.166 -1.126 -11.845 1.00 59.60 C ATOM 77 CA ASN A 79 -15.502 2.660 -11.799 1.00 69.50 C ATOM 78 CA GLY A 80 -11.902 2.612 -10.600 1.00 22.90 C ATOM 79 CA PHE A 81 -9.829 1.545 -7.672 1.00 26.40 C ATOM 80 CA LEU A 82 -6.590 2.596 -5.974 1.00 1.40 C ATOM 81 CA LEU A 83 -3.876 0.015 -5.685 1.00 8.40 C ATOM 82 CA ASP A 84 -2.046 0.181 -2.434 1.00 0.40 C ATOM 83 CA GLY A 85 0.894 -2.235 -2.567 1.00 16.20 C ATOM 84 CA PHE A 86 0.481 -3.581 -6.089 1.00 5.30 C ATOM 85 CA PRO A 87 2.958 -3.383 -8.051 1.00 0.40 C ATOM 86 CA ARG A 88 5.994 -4.331 -5.918 1.00 0.40 C ATOM 87 CA THR A 89 8.314 -5.548 -8.688 1.00 3.00 C ATOM 88 CA ILE A 90 8.718 -4.667 -12.371 1.00 20.90 C ATOM 89 CA PRO A 91 7.141 -8.129 -13.015 1.00 13.50 C ATOM 90 CA GLN A 92 3.873 -7.005 -11.385 1.00 11.40 C ATOM 91 CA ALA A 93 3.961 -3.704 -13.244 1.00 23.50 C ATOM 92 CA ASP A 94 4.524 -5.317 -16.708 1.00 25.80 C ATOM 93 CA ALA A 95 1.817 -7.860 -16.139 1.00 19.40 C ATOM 94 CA MET A 96 -0.639 -5.027 -15.376 1.00 33.90 C ATOM 95 CA LYS A 97 0.624 -3.166 -18.503 1.00 51.00 C ATOM 96 CA GLU A 98 0.307 -6.380 -20.646 1.00 54.70 C ATOM 97 CA ALA A 99 -3.210 -6.857 -19.309 1.00 32.50 C ATOM 98 CA GLY A 100 -4.179 -3.362 -20.669 1.00 39.60 C ATOM 99 CA ILE A 101 -4.691 -1.609 -17.273 1.00 36.10 C ATOM 100 CA ASN A 102 -3.579 1.900 -17.645 1.00 51.10 C ATOM 101 CA VAL A 103 -4.046 3.999 -14.455 1.00 14.90 C ATOM 102 CA ASP A 104 -4.623 7.780 -14.193 1.00 38.20 C ATOM 103 CA TYR A 105 -2.392 8.909 -11.368 1.00 18.50 C ATOM 104 CA VAL A 106 0.697 7.437 -9.759 1.00 7.40 C ATOM 105 CA LEU A 107 1.545 9.114 -6.516 1.00 8.50 C ATOM 106 CA GLU A 108 4.857 8.641 -4.870 1.00 7.60 C ATOM 107 CA PHE A 109 5.137 9.182 -1.100 1.00 8.10 C ATOM 108 CA ASP A 110 8.702 9.898 -0.149 1.00 8.70 C ATOM 109 CA VAL A 111 10.223 9.835 3.305 1.00 3.40 C ATOM 110 CA PRO A 112 14.076 10.150 4.015 1.00 10.50 C ATOM 111 CA ASP A 113 15.600 6.784 4.953 1.00 17.80 C ATOM 112 CA GLU A 114 16.148 7.853 8.579 1.00 36.60 C ATOM 113 CA LEU A 115 12.411 7.823 9.174 1.00 18.50 C ATOM 114 CA ILE A 116 11.638 4.336 7.728 1.00 12.90 C ATOM 115 CA VAL A 117 12.482 2.039 10.708 1.00 1.70 C ATOM 116 CA ASP A 118 10.808 4.497 13.159 1.00 27.70 C ATOM 117 CA ARG A 119 7.677 4.732 10.992 1.00 0.50 C ATOM 118 CA ILE A 120 7.211 0.951 10.919 1.00 7.80 C ATOM 119 CA VAL A 121 8.268 -0.107 14.396 1.00 18.40 C ATOM 120 CA GLY A 122 5.910 2.243 16.305 1.00 22.90 C ATOM 121 CA ARG A 123 2.946 1.129 14.142 1.00 19.20 C ATOM 122 CA ARG A 124 -0.013 -0.420 15.735 1.00 13.20 C ATOM 123 CA VAL A 125 -2.863 -1.944 13.772 1.00 8.60 C ATOM 124 CA HIS A 126 -6.513 -2.510 14.742 1.00 18.80 C ATOM 125 CA ALA A 127 -6.338 -5.946 13.268 1.00 15.00 C ATOM 126 CA PRO A 128 -10.009 -6.654 11.881 1.00 9.00 C ATOM 127 CA SER A 129 -10.393 -3.317 10.179 1.00 24.00 C ATOM 128 CA GLY A 130 -6.841 -2.637 9.085 1.00 26.40 C ATOM 129 CA ARG A 131 -6.965 0.678 10.884 1.00 3.90 C ATOM 130 CA VAL A 132 -3.368 1.929 11.130 1.00 20.80 C ATOM 131 CA TYR A 133 -2.025 4.080 14.054 1.00 8.90 C ATOM 132 CA HIS A 134 1.481 5.151 15.048 1.00 8.70 C ATOM 133 CA VAL A 135 2.165 5.198 18.738 1.00 7.20 C ATOM 134 CA LYS A 136 3.922 8.563 18.598 1.00 12.60 C ATOM 135 CA PHE A 137 2.917 10.097 15.307 1.00 8.00 C ATOM 136 CA ASN A 138 -0.730 9.383 14.743 1.00 17.80 C ATOM 137 CA PRO A 139 -1.964 7.854 18.099 1.00 21.30 C ATOM 138 CA PRO A 140 -5.397 6.433 19.039 1.00 31.90 C ATOM 139 CA LYS A 141 -7.427 8.693 21.356 1.00 25.60 C ATOM 140 CA VAL A 142 -7.365 6.043 24.050 1.00 18.00 C ATOM 141 CA GLU A 143 -4.043 4.278 24.248 1.00 17.60 C ATOM 142 CA GLY A 144 -4.160 0.772 23.058 1.00 8.40 C ATOM 143 CA LYS A 145 -7.662 1.033 21.946 1.00 3.40 C ATOM 144 CA ASP A 146 -8.907 1.640 18.560 1.00 10.90 C ATOM 145 CA ASP A 147 -10.917 4.850 17.908 1.00 15.30 C ATOM 146 CA THR A 149 -14.585 -0.232 17.817 1.00 15.70 C ATOM 147 CA GLY A 150 -12.841 0.257 21.239 1.00 0.90 C ATOM 148 CA GLU A 151 -10.927 -3.029 20.485 1.00 17.60 C ATOM 149 CA GLU A 152 -7.257 -3.371 21.306 1.00 23.20 C ATOM 150 CA LEU A 153 -4.654 -2.523 18.595 1.00 22.30 C ATOM 151 CA THR A 154 -1.768 -4.953 17.785 1.00 29.40 C ATOM 152 CA THR A 155 1.737 -4.998 16.251 1.00 23.00 C ATOM 153 CA ARG A 156 2.679 -6.941 13.203 1.00 10.80 C ATOM 154 CA LYS A 157 5.459 -9.577 13.312 1.00 49.20 C ATOM 155 CA ASP A 158 6.856 -8.086 10.092 1.00 15.90 C ATOM 156 CA ASP A 159 6.832 -4.658 11.874 1.00 20.10 C ATOM 157 CA GLN A 160 9.518 -6.120 14.186 1.00 40.30 C ATOM 158 CA GLU A 161 12.823 -4.122 13.684 1.00 35.40 C ATOM 159 CA GLU A 162 15.089 -6.771 12.149 1.00 22.40 C ATOM 160 CA THR A 163 12.354 -7.794 9.694 1.00 12.60 C ATOM 161 CA VAL A 164 11.969 -4.004 8.822 1.00 6.60 C ATOM 162 CA ARG A 165 15.676 -4.125 7.939 1.00 22.80 C ATOM 163 CA LYS A 166 15.212 -7.258 5.631 1.00 5.00 C ATOM 164 CA ARG A 167 12.292 -5.493 3.959 1.00 0.40 C ATOM 165 CA LEU A 168 14.396 -2.415 3.245 1.00 16.40 C ATOM 166 CA VAL A 169 16.927 -4.456 1.294 1.00 16.10 C ATOM 167 CA GLU A 170 14.254 -6.381 -0.730 1.00 10.20 C ATOM 168 CA TYR A 171 12.589 -2.971 -1.342 1.00 10.20 C ATOM 169 CA HIS A 172 15.710 -1.385 -2.706 1.00 26.00 C ATOM 170 CA GLN A 173 16.176 -4.198 -5.130 1.00 19.00 C ATOM 171 CA MET A 174 12.706 -5.025 -5.986 1.00 2.30 C ATOM 172 CA THR A 175 10.341 -2.189 -5.691 1.00 12.70 C ATOM 173 CA ALA A 176 12.726 0.907 -6.066 1.00 4.40 C ATOM 174 CA PRO A 177 12.880 0.461 -9.882 1.00 0.40 C ATOM 175 CA LEU A 178 9.112 1.135 -10.179 1.00 3.90 C ATOM 176 CA ILE A 179 9.593 4.942 -9.639 1.00 25.40 C ATOM 177 CA GLY A 180 11.683 4.914 -12.807 1.00 14.40 C ATOM 178 CA TYR A 181 9.040 2.704 -14.372 1.00 28.60 C ATOM 179 CA TYR A 182 6.063 4.840 -13.742 1.00 16.60 C ATOM 180 CA SER A 183 8.099 8.028 -14.554 1.00 18.20 C ATOM 181 CA LYS A 184 8.936 6.738 -18.123 1.00 26.80 C ATOM 182 CA GLU A 185 5.150 6.011 -18.536 1.00 20.90 C ATOM 183 CA ALA A 186 4.090 9.429 -17.280 1.00 15.30 C ATOM 184 CA GLU A 187 6.631 10.626 -19.787 1.00 37.70 C ATOM 185 CA ALA A 188 5.094 8.452 -22.518 1.00 45.20 C ATOM 186 CA GLY A 189 1.741 10.145 -21.965 1.00 34.30 C ATOM 187 CA ASN A 190 0.383 7.129 -20.099 1.00 48.10 C ATOM 188 CA THR A 191 -0.408 8.412 -16.565 1.00 37.10 C ATOM 189 CA LYS A 192 0.283 11.422 -14.362 1.00 32.60 C ATOM 190 CA TYR A 193 3.022 11.312 -11.806 1.00 24.90 C ATOM 191 CA ALA A 194 3.345 13.351 -8.658 1.00 11.70 C ATOM 192 CA LYS A 195 5.503 13.047 -5.664 1.00 20.50 C ATOM 193 CA VAL A 196 4.234 13.983 -2.144 1.00 10.80 C ATOM 194 CA ASP A 197 6.214 14.695 0.994 1.00 12.50 C ATOM 195 CA GLY A 198 5.535 11.792 3.344 1.00 0.40 C ATOM 196 CA THR A 199 7.024 13.698 6.263 1.00 26.50 C ATOM 197 CA LYS A 200 4.351 16.418 6.529 1.00 5.40 C ATOM 198 CA PRO A 201 1.397 16.226 8.838 1.00 14.90 C ATOM 199 CA VAL A 202 -1.203 13.628 7.893 1.00 0.40 C ATOM 200 CA ALA A 203 -3.283 16.692 7.624 1.00 22.10 C ATOM 201 CA GLU A 204 -1.166 18.559 5.096 1.00 28.80 C ATOM 202 CA VAL A 205 -0.430 15.591 2.884 1.00 21.10 C ATOM 203 CA ARG A 206 -4.224 15.084 2.719 1.00 3.70 C ATOM 204 CA ALA A 207 -4.512 18.527 1.450 1.00 21.40 C ATOM 205 CA ASP A 208 -1.550 18.065 -0.958 1.00 28.80 C ATOM 206 CA LEU A 209 -3.410 15.135 -2.389 1.00 4.40 C ATOM 207 CA GLU A 210 -6.771 17.054 -2.859 1.00 26.50 C ATOM 208 CA LYS A 211 -4.871 19.710 -4.609 1.00 52.40 C ATOM 209 CA ILE A 212 -3.611 16.951 -7.041 1.00 40.00 C ATOM 210 CA LEU A 213 -6.740 14.884 -7.629 1.00 48.50 C ATOM 211 CA GLY A 214 -9.482 17.421 -7.090 1.00 87.20 C ENDMDL MODEL 2 ATOM 1 CA MET A 1 -10.392 6.716 -11.455 1.00 40.90 C ATOM 2 CA ARG A 2 -7.242 4.503 -11.224 1.00 31.40 C ATOM 3 CA ILE A 3 -4.479 5.492 -8.819 1.00 8.40 C ATOM 4 CA ILE A 4 -1.296 3.550 -7.840 1.00 24.50 C ATOM 5 CA LEU A 5 0.223 4.622 -4.521 1.00 9.80 C ATOM 6 CA LEU A 6 4.007 3.961 -4.657 1.00 3.30 C ATOM 7 CA GLY A 7 6.357 4.916 -1.902 1.00 10.80 C ATOM 8 CA ALA A 8 9.058 4.090 0.581 1.00 6.90 C ATOM 9 CA ALA A 11 5.914 6.642 3.931 1.00 7.10 C ATOM 10 CA GLY A 12 2.231 6.928 4.832 1.00 4.90 C ATOM 11 CA LYS A 13 0.393 5.427 1.706 1.00 19.60 C ATOM 12 CA GLY A 14 -2.036 3.263 3.663 1.00 2.70 C ATOM 13 CA THR A 15 -3.075 6.133 5.899 1.00 0.80 C ATOM 14 CA GLN A 16 -3.989 8.203 2.793 1.00 6.60 C ATOM 15 CA ALA A 17 -5.654 5.224 1.071 1.00 19.00 C ATOM 16 CA GLN A 18 -8.627 5.864 3.310 1.00 16.50 C ATOM 17 CA PHE A 19 -9.159 9.485 2.500 1.00 24.20 C ATOM 18 CA ILE A 20 -8.877 9.084 -1.209 1.00 22.20 C ATOM 19 CA MET A 21 -11.207 6.096 -1.015 1.00 20.40 C ATOM 20 CA GLU A 22 -14.199 8.127 0.384 1.00 32.80 C ATOM 21 CA LYS A 23 -13.453 11.464 -1.068 1.00 38.80 C ATOM 22 CA TYR A 24 -13.062 10.068 -4.598 1.00 28.40 C ATOM 23 CA GLY A 25 -15.271 7.010 -4.031 1.00 28.70 C ATOM 24 CA ILE A 26 -13.037 4.177 -5.291 1.00 14.50 C ATOM 25 CA PRO A 27 -11.940 0.811 -3.742 1.00 20.70 C ATOM 26 CA GLN A 28 -8.801 0.454 -1.791 1.00 20.90 C ATOM 27 CA ILE A 29 -6.995 -2.618 -3.157 1.00 19.20 C ATOM 28 CA SER A 30 -4.517 -3.610 -0.526 1.00 10.00 C ATOM 29 CA THR A 31 -2.417 -6.771 -1.388 1.00 10.20 C ATOM 30 CA GLY A 32 -1.036 -6.470 2.121 1.00 4.60 C ATOM 31 CA ASP A 33 -4.508 -6.662 3.615 1.00 23.60 C ATOM 32 CA MET A 34 -5.594 -9.344 1.309 1.00 9.00 C ATOM 33 CA LEU A 35 -2.672 -11.609 2.102 1.00 17.80 C ATOM 34 CA ARG A 36 -3.005 -10.841 5.937 1.00 19.40 C ATOM 35 CA ALA A 37 -6.674 -11.700 5.649 1.00 15.50 C ATOM 36 CA ALA A 38 -5.963 -15.083 3.876 1.00 12.30 C ATOM 37 CA VAL A 39 -3.554 -15.646 6.794 1.00 14.30 C ATOM 38 CA LYS A 40 -6.181 -14.997 9.395 1.00 36.10 C ATOM 39 CA SER A 41 -8.584 -17.289 7.716 1.00 34.00 C ATOM 40 CA GLY A 42 -6.190 -20.258 7.260 1.00 17.40 C ATOM 41 CA SER A 43 -7.083 -20.316 3.570 1.00 17.00 C ATOM 42 CA GLU A 44 -4.532 -22.147 1.455 1.00 31.80 C ATOM 43 CA LEU A 45 -2.841 -18.948 0.107 1.00 24.10 C ATOM 44 CA GLY A 46 -2.706 -17.908 3.777 1.00 19.60 C ATOM 45 CA LYS A 47 -0.336 -20.828 4.490 1.00 24.40 C ATOM 46 CA GLN A 48 2.143 -19.968 1.650 1.00 23.50 C ATOM 47 CA ALA A 49 2.117 -16.317 2.335 1.00 22.90 C ATOM 48 CA LYS A 50 2.551 -16.207 6.091 1.00 20.40 C ATOM 49 CA ASP A 51 6.194 -17.365 6.255 1.00 35.90 C ATOM 50 CA ILE A 52 7.280 -15.143 3.433 1.00 32.10 C ATOM 51 CA MET A 53 5.628 -12.030 4.767 1.00 24.20 C ATOM 52 CA ASP A 54 6.878 -12.654 8.193 1.00 31.80 C ATOM 53 CA ALA A 55 10.424 -13.030 6.938 1.00 17.50 C ATOM 54 CA GLY A 56 10.521 -9.593 5.077 1.00 10.60 C ATOM 55 CA LYS A 57 10.611 -11.447 1.776 1.00 9.80 C ATOM 56 CA LEU A 58 8.136 -10.550 -0.920 1.00 12.40 C ATOM 57 CA VAL A 59 5.371 -12.936 -1.872 1.00 18.90 C ATOM 58 CA THR A 60 5.575 -14.625 -5.275 1.00 19.60 C ATOM 59 CA ASP A 61 4.486 -12.393 -8.176 1.00 22.40 C ATOM 60 CA GLU A 62 2.582 -15.292 -9.833 1.00 35.10 C ATOM 61 CA LEU A 63 0.287 -15.462 -6.731 1.00 20.50 C ATOM 62 CA VAL A 64 -0.167 -11.749 -5.951 1.00 8.80 C ATOM 63 CA ILE A 65 -1.022 -10.864 -9.624 1.00 15.60 C ATOM 64 CA ALA A 66 -3.685 -13.537 -9.525 1.00 13.10 C ATOM 65 CA LEU A 67 -5.113 -12.242 -6.228 1.00 8.00 C ATOM 66 CA VAL A 68 -5.274 -8.715 -7.717 1.00 6.20 C ATOM 67 CA LYS A 69 -6.949 -9.755 -11.026 1.00 27.20 C ATOM 68 CA GLU A 70 -9.717 -11.475 -9.108 1.00 36.60 C ATOM 69 CA ARG A 71 -10.414 -8.363 -7.143 1.00 23.90 C ATOM 70 CA ILE A 72 -10.027 -5.617 -9.799 1.00 24.00 C ATOM 71 CA ALA A 73 -12.520 -7.857 -11.589 1.00 54.00 C ATOM 72 CA GLN A 74 -15.279 -7.127 -9.011 1.00 46.10 C ATOM 73 CA GLU A 75 -18.250 -4.849 -9.737 1.00 70.10 C ATOM 74 CA ASP A 76 -17.072 -2.164 -7.251 1.00 43.40 C ATOM 75 CA CYS A 77 -13.906 -1.751 -9.240 1.00 18.30 C ATOM 76 CA ARG A 78 -16.335 -0.833 -12.056 1.00 59.60 C ATOM 77 CA ASN A 79 -15.331 2.767 -11.397 1.00 69.50 C ATOM 78 CA GLY A 80 -11.738 2.677 -10.419 1.00 22.90 C ATOM 79 CA PHE A 81 -9.785 1.580 -7.524 1.00 26.40 C ATOM 80 CA LEU A 82 -6.579 2.684 -5.898 1.00 1.40 C ATOM 81 CA LEU A 83 -3.932 0.134 -5.721 1.00 8.40 C ATOM 82 CA ASP A 84 -2.061 0.238 -2.406 1.00 0.40 C ATOM 83 CA GLY A 85 0.845 -2.284 -2.508 1.00 16.20 C ATOM 84 CA PHE A 86 0.509 -3.522 -6.120 1.00 5.30 C ATOM 85 CA PRO A 87 2.829 -3.560 -8.205 1.00 0.40 C ATOM 86 CA ARG A 88 6.000 -4.340 -6.015 1.00 0.40 C ATOM 87 CA THR A 89 8.116 -5.699 -8.827 1.00 3.00 C ATOM 88 CA ILE A 90 8.632 -4.646 -12.499 1.00 20.90 C ATOM 89 CA PRO A 91 7.000 -8.072 -13.234 1.00 13.50 C ATOM 90 CA GLN A 92 3.834 -7.011 -11.433 1.00 11.40 C ATOM 91 CA ALA A 93 3.973 -3.651 -13.243 1.00 23.50 C ATOM 92 CA ASP A 94 4.431 -5.276 -16.720 1.00 25.80 C ATOM 93 CA ALA A 95 1.833 -7.875 -16.071 1.00 19.40 C ATOM 94 CA MET A 96 -0.664 -5.024 -15.464 1.00 33.90 C ATOM 95 CA LYS A 97 0.697 -3.374 -18.593 1.00 51.00 C ATOM 96 CA GLU A 98 0.148 -6.554 -20.561 1.00 54.70 C ATOM 97 CA ALA A 99 -3.427 -7.012 -19.296 1.00 32.50 C ATOM 98 CA GLY A 100 -4.090 -3.465 -20.435 1.00 39.60 C ATOM 99 CA ILE A 101 -4.792 -1.856 -17.068 1.00 36.10 C ATOM 100 CA ASN A 102 -3.713 1.687 -17.380 1.00 51.10 C ATOM 101 CA VAL A 103 -4.020 4.079 -14.458 1.00 14.90 C ATOM 102 CA ASP A 104 -4.695 7.817 -14.195 1.00 38.20 C ATOM 103 CA TYR A 105 -2.325 8.876 -11.428 1.00 18.50 C ATOM 104 CA VAL A 106 0.879 7.402 -9.934 1.00 7.40 C ATOM 105 CA LEU A 107 1.603 9.183 -6.603 1.00 8.50 C ATOM 106 CA GLU A 108 4.904 8.753 -4.869 1.00 7.60 C ATOM 107 CA PHE A 109 5.089 9.121 -1.123 1.00 8.10 C ATOM 108 CA ASP A 110 8.578 10.071 -0.108 1.00 8.70 C ATOM 109 CA VAL A 111 10.175 9.818 3.356 1.00 3.40 C ATOM 110 CA PRO A 112 14.038 10.140 4.019 1.00 10.50 C ATOM 111 CA ASP A 113 15.838 6.873 4.872 1.00 17.80 C ATOM 112 CA GLU A 114 16.279 7.914 8.527 1.00 36.60 C ATOM 113 CA LEU A 115 12.523 7.737 8.924 1.00 18.50 C ATOM 114 CA ILE A 116 11.715 4.313 7.546 1.00 12.90 C ATOM 115 CA VAL A 117 12.591 2.128 10.554 1.00 1.70 C ATOM 116 CA ASP A 118 10.934 4.420 12.937 1.00 27.70 C ATOM 117 CA ARG A 119 7.808 4.690 10.865 1.00 0.50 C ATOM 118 CA ILE A 120 7.368 0.941 10.787 1.00 7.80 C ATOM 119 CA VAL A 121 8.508 -0.292 14.223 1.00 18.40 C ATOM 120 CA GLY A 122 6.585 2.408 16.045 1.00 22.90 C ATOM 121 CA ARG A 123 3.398 1.275 14.136 1.00 19.20 C ATOM 122 CA ARG A 124 0.596 -0.214 16.081 1.00 13.20 C ATOM 123 CA VAL A 125 -2.397 -1.611 14.280 1.00 8.60 C ATOM 124 CA HIS A 126 -5.900 -2.077 15.702 1.00 18.80 C ATOM 125 CA ALA A 127 -6.040 -5.595 14.164 1.00 15.00 C ATOM 126 CA PRO A 128 -9.837 -6.215 13.350 1.00 9.00 C ATOM 127 CA SER A 129 -10.372 -2.811 11.673 1.00 24.00 C ATOM 128 CA GLY A 130 -7.045 -1.962 10.053 1.00 26.40 C ATOM 129 CA ARG A 131 -6.834 1.200 12.001 1.00 3.90 C ATOM 130 CA VAL A 132 -3.165 2.165 11.999 1.00 20.80 C ATOM 131 CA TYR A 133 -1.467 4.225 14.698 1.00 8.90 C ATOM 132 CA HIS A 134 2.111 5.362 15.161 1.00 8.70 C ATOM 133 CA VAL A 135 3.265 5.136 18.877 1.00 7.20 C ATOM 134 CA LYS A 136 4.971 8.627 18.674 1.00 12.60 C ATOM 135 CA PHE A 137 3.675 10.275 15.523 1.00 8.00 C ATOM 136 CA ASN A 138 0.001 9.364 15.315 1.00 17.80 C ATOM 137 CA PRO A 139 -0.839 7.899 18.796 1.00 21.30 C ATOM 138 CA PRO A 140 -4.055 6.427 20.147 1.00 31.90 C ATOM 139 CA LYS A 141 -5.908 8.655 22.658 1.00 25.60 C ATOM 140 CA VAL A 142 -5.354 6.048 25.409 1.00 18.00 C ATOM 141 CA GLU A 143 -2.005 4.312 24.959 1.00 17.60 C ATOM 142 CA GLY A 144 -2.248 0.814 23.639 1.00 8.40 C ATOM 143 CA LYS A 145 -5.989 1.026 23.215 1.00 3.40 C ATOM 144 CA ASP A 146 -7.751 1.780 20.035 1.00 10.90 C ATOM 145 CA ASP A 147 -9.700 4.974 19.720 1.00 15.30 C ATOM 146 CA THR A 149 -13.403 0.039 19.899 1.00 15.70 C ATOM 147 CA GLY A 150 -11.146 0.469 22.893 1.00 0.90 C ATOM 148 CA GLU A 151 -9.526 -2.912 21.910 1.00 17.60 C ATOM 149 CA GLU A 152 -5.836 -3.596 22.292 1.00 23.20 C ATOM 150 CA LEU A 153 -3.538 -2.615 19.507 1.00 22.30 C ATOM 151 CA THR A 154 -0.783 -4.914 18.287 1.00 29.40 C ATOM 152 CA THR A 155 2.540 -4.902 16.352 1.00 23.00 C ATOM 153 CA ARG A 156 2.818 -6.897 13.110 1.00 10.80 C ATOM 154 CA LYS A 157 5.558 -9.518 13.014 1.00 49.20 C ATOM 155 CA ASP A 158 6.831 -8.130 9.745 1.00 15.90 C ATOM 156 CA ASP A 159 7.075 -4.717 11.560 1.00 20.10 C ATOM 157 CA GLN A 160 9.684 -6.014 14.078 1.00 40.30 C ATOM 158 CA GLU A 161 12.943 -3.999 13.501 1.00 35.40 C ATOM 159 CA GLU A 162 15.050 -6.793 12.136 1.00 22.40 C ATOM 160 CA THR A 163 12.333 -7.816 9.749 1.00 12.60 C ATOM 161 CA VAL A 164 12.114 -4.106 8.744 1.00 6.60 C ATOM 162 CA ARG A 165 15.782 -4.311 7.895 1.00 22.80 C ATOM 163 CA LYS A 166 15.294 -7.311 5.565 1.00 5.00 C ATOM 164 CA ARG A 167 12.408 -5.530 3.920 1.00 0.40 C ATOM 165 CA LEU A 168 14.438 -2.403 3.121 1.00 16.40 C ATOM 166 CA VAL A 169 17.024 -4.337 1.005 1.00 16.10 C ATOM 167 CA GLU A 170 14.290 -6.280 -0.815 1.00 10.20 C ATOM 168 CA TYR A 171 12.575 -2.886 -1.297 1.00 10.20 C ATOM 169 CA HIS A 172 15.715 -1.446 -2.738 1.00 26.00 C ATOM 170 CA GLN A 173 16.243 -4.210 -5.261 1.00 19.00 C ATOM 171 CA MET A 174 12.712 -5.110 -6.013 1.00 2.30 C ATOM 172 CA THR A 175 10.309 -2.257 -5.580 1.00 12.70 C ATOM 173 CA ALA A 176 12.581 0.802 -5.891 1.00 4.40 C ATOM 174 CA PRO A 177 12.821 0.458 -9.737 1.00 0.40 C ATOM 175 CA LEU A 178 9.155 1.248 -10.117 1.00 3.90 C ATOM 176 CA ILE A 179 9.614 4.997 -9.623 1.00 25.40 C ATOM 177 CA GLY A 180 11.624 4.950 -12.901 1.00 14.40 C ATOM 178 CA TYR A 181 8.998 2.665 -14.461 1.00 28.60 C ATOM 179 CA TYR A 182 6.052 4.928 -13.776 1.00 16.60 C ATOM 180 CA SER A 183 8.102 8.058 -14.601 1.00 18.20 C ATOM 181 CA LYS A 184 9.051 6.814 -18.177 1.00 26.80 C ATOM 182 CA GLU A 185 5.347 6.089 -18.515 1.00 20.90 C ATOM 183 CA ALA A 186 4.226 9.387 -17.195 1.00 15.30 C ATOM 184 CA GLU A 187 6.647 10.696 -19.776 1.00 37.70 C ATOM 185 CA ALA A 188 5.402 8.565 -22.608 1.00 45.20 C ATOM 186 CA GLY A 189 1.897 10.010 -21.935 1.00 34.30 C ATOM 187 CA ASN A 190 0.511 7.015 -20.112 1.00 48.10 C ATOM 188 CA THR A 191 -0.370 8.261 -16.593 1.00 37.10 C ATOM 189 CA LYS A 192 0.136 11.313 -14.421 1.00 32.60 C ATOM 190 CA TYR A 193 2.900 11.316 -11.799 1.00 24.90 C ATOM 191 CA ALA A 194 3.223 13.299 -8.618 1.00 11.70 C ATOM 192 CA LYS A 195 5.514 13.065 -5.757 1.00 20.50 C ATOM 193 CA VAL A 196 4.179 13.820 -2.206 1.00 10.80 C ATOM 194 CA ASP A 197 5.978 14.728 0.985 1.00 12.50 C ATOM 195 CA GLY A 198 5.129 11.852 3.323 1.00 0.40 C ATOM 196 CA THR A 199 6.944 13.674 6.186 1.00 26.50 C ATOM 197 CA LYS A 200 4.302 16.294 6.514 1.00 5.40 C ATOM 198 CA PRO A 201 1.371 16.087 8.925 1.00 14.90 C ATOM 199 CA VAL A 202 -1.260 13.676 7.878 1.00 0.40 C ATOM 200 CA ALA A 203 -3.266 16.778 7.795 1.00 22.10 C ATOM 201 CA GLU A 204 -1.193 18.515 5.095 1.00 28.80 C ATOM 202 CA VAL A 205 -0.518 15.456 2.991 1.00 21.10 C ATOM 203 CA ARG A 206 -4.257 14.948 2.748 1.00 3.70 C ATOM 204 CA ALA A 207 -4.596 18.525 1.561 1.00 21.40 C ATOM 205 CA ASP A 208 -1.716 18.268 -0.994 1.00 28.80 C ATOM 206 CA LEU A 209 -3.497 15.191 -2.426 1.00 4.40 C ATOM 207 CA GLU A 210 -6.887 16.977 -2.847 1.00 26.50 C ATOM 208 CA LYS A 211 -4.948 19.697 -4.584 1.00 52.40 C ATOM 209 CA ILE A 212 -3.650 16.939 -7.011 1.00 40.00 C ATOM 210 CA LEU A 213 -6.729 14.806 -7.572 1.00 48.50 C ATOM 211 CA GLY A 214 -9.383 17.444 -7.068 1.00 87.20 C ENDMDL MODEL 3 ATOM 1 CA MET A 1 -10.059 7.027 -11.679 1.00 40.90 C ATOM 2 CA ARG A 2 -7.294 4.444 -11.078 1.00 31.40 C ATOM 3 CA ILE A 3 -4.414 5.380 -8.783 1.00 8.40 C ATOM 4 CA ILE A 4 -1.212 3.508 -7.805 1.00 24.50 C ATOM 5 CA LEU A 5 0.367 4.542 -4.447 1.00 9.80 C ATOM 6 CA LEU A 6 4.117 3.856 -4.606 1.00 3.30 C ATOM 7 CA GLY A 7 6.609 4.316 -1.696 1.00 10.80 C ATOM 8 CA ALA A 8 8.945 2.884 1.049 1.00 6.90 C ATOM 9 CA ALA A 11 5.515 5.952 4.115 1.00 7.10 C ATOM 10 CA GLY A 12 1.841 6.545 4.964 1.00 4.90 C ATOM 11 CA LYS A 13 0.268 5.031 1.794 1.00 19.60 C ATOM 12 CA GLY A 14 -2.517 3.169 3.728 1.00 2.70 C ATOM 13 CA THR A 15 -3.473 6.253 5.750 1.00 0.80 C ATOM 14 CA GLN A 16 -3.876 8.332 2.623 1.00 6.60 C ATOM 15 CA ALA A 17 -5.744 5.499 0.837 1.00 19.00 C ATOM 16 CA GLN A 18 -8.483 5.640 3.517 1.00 16.50 C ATOM 17 CA PHE A 19 -9.004 9.377 2.627 1.00 24.20 C ATOM 18 CA ILE A 20 -9.000 8.806 -1.121 1.00 22.20 C ATOM 19 CA MET A 21 -11.474 5.997 -0.822 1.00 20.40 C ATOM 20 CA GLU A 22 -13.989 7.871 1.399 1.00 32.80 C ATOM 21 CA LYS A 23 -13.635 11.113 -0.656 1.00 38.80 C ATOM 22 CA TYR A 24 -13.467 9.769 -4.282 1.00 28.40 C ATOM 23 CA GLY A 25 -15.480 6.629 -3.649 1.00 28.70 C ATOM 24 CA ILE A 26 -13.020 4.224 -5.387 1.00 14.50 C ATOM 25 CA PRO A 27 -12.233 0.994 -3.454 1.00 20.70 C ATOM 26 CA GLN A 28 -8.865 0.514 -1.788 1.00 20.90 C ATOM 27 CA ILE A 29 -7.173 -2.732 -3.084 1.00 19.20 C ATOM 28 CA SER A 30 -4.325 -3.282 -0.587 1.00 10.00 C ATOM 29 CA THR A 31 -2.287 -6.424 -1.296 1.00 10.20 C ATOM 30 CA GLY A 32 -0.942 -6.511 2.308 1.00 4.60 C ATOM 31 CA ASP A 33 -4.514 -6.261 3.694 1.00 23.60 C ATOM 32 CA MET A 34 -5.655 -9.053 1.370 1.00 9.00 C ATOM 33 CA LEU A 35 -2.537 -11.179 2.216 1.00 17.80 C ATOM 34 CA ARG A 36 -2.942 -10.787 5.982 1.00 19.40 C ATOM 35 CA ALA A 37 -6.661 -11.579 5.606 1.00 15.50 C ATOM 36 CA ALA A 38 -5.777 -14.777 3.575 1.00 12.30 C ATOM 37 CA VAL A 39 -3.172 -15.917 6.046 1.00 14.30 C ATOM 38 CA LYS A 40 -5.686 -15.396 8.894 1.00 36.10 C ATOM 39 CA SER A 41 -8.682 -17.096 7.338 1.00 34.00 C ATOM 40 CA GLY A 42 -6.608 -20.008 5.887 1.00 17.40 C ATOM 41 CA SER A 43 -7.652 -18.983 2.311 1.00 17.00 C ATOM 42 CA GLU A 44 -6.124 -21.199 -0.397 1.00 31.80 C ATOM 43 CA LEU A 45 -5.220 -18.209 -2.578 1.00 24.10 C ATOM 44 CA GLY A 46 -2.854 -16.394 -0.257 1.00 19.60 C ATOM 45 CA LYS A 47 -2.388 -18.366 3.025 1.00 24.40 C ATOM 46 CA GLN A 48 1.083 -19.323 1.623 1.00 23.50 C ATOM 47 CA ALA A 49 2.450 -15.757 2.358 1.00 22.90 C ATOM 48 CA LYS A 50 2.587 -16.255 6.129 1.00 20.40 C ATOM 49 CA ASP A 51 6.195 -17.182 6.447 1.00 35.90 C ATOM 50 CA ILE A 52 7.312 -14.828 3.700 1.00 32.10 C ATOM 51 CA MET A 53 5.712 -11.697 5.244 1.00 24.20 C ATOM 52 CA ASP A 54 7.015 -12.835 8.616 1.00 31.80 C ATOM 53 CA ALA A 55 10.531 -12.783 7.283 1.00 17.50 C ATOM 54 CA GLY A 56 10.171 -9.267 5.698 1.00 10.60 C ATOM 55 CA LYS A 57 10.347 -10.586 2.193 1.00 9.80 C ATOM 56 CA LEU A 58 8.350 -10.033 -0.918 1.00 12.40 C ATOM 57 CA VAL A 59 5.771 -12.685 -1.748 1.00 18.90 C ATOM 58 CA THR A 60 6.086 -14.299 -5.273 1.00 19.60 C ATOM 59 CA ASP A 61 4.806 -12.204 -8.114 1.00 22.40 C ATOM 60 CA GLU A 62 2.654 -14.998 -9.560 1.00 35.10 C ATOM 61 CA LEU A 63 0.786 -15.327 -6.257 1.00 20.50 C ATOM 62 CA VAL A 64 0.062 -11.640 -5.730 1.00 8.80 C ATOM 63 CA ILE A 65 -0.857 -10.992 -9.405 1.00 15.60 C ATOM 64 CA ALA A 66 -3.475 -13.789 -9.096 1.00 13.10 C ATOM 65 CA LEU A 67 -4.992 -12.076 -6.025 1.00 8.00 C ATOM 66 CA VAL A 68 -5.152 -8.672 -7.662 1.00 6.20 C ATOM 67 CA LYS A 69 -6.791 -9.946 -10.861 1.00 27.20 C ATOM 68 CA GLU A 70 -9.607 -11.618 -8.933 1.00 36.60 C ATOM 69 CA ARG A 71 -10.198 -8.535 -6.834 1.00 23.90 C ATOM 70 CA ILE A 72 -10.108 -6.113 -9.725 1.00 24.00 C ATOM 71 CA ALA A 73 -12.722 -8.338 -11.422 1.00 54.00 C ATOM 72 CA GLN A 74 -15.416 -7.481 -8.800 1.00 46.10 C ATOM 73 CA GLU A 75 -18.172 -5.111 -9.795 1.00 70.10 C ATOM 74 CA ASP A 76 -16.984 -2.450 -7.312 1.00 43.40 C ATOM 75 CA CYS A 77 -13.788 -1.936 -9.352 1.00 18.30 C ATOM 76 CA ARG A 78 -15.640 -0.915 -12.501 1.00 59.60 C ATOM 77 CA ASN A 79 -15.366 2.823 -11.910 1.00 69.50 C ATOM 78 CA GLY A 80 -11.807 2.805 -10.742 1.00 22.90 C ATOM 79 CA PHE A 81 -9.940 1.519 -7.789 1.00 26.40 C ATOM 80 CA LEU A 82 -6.961 2.425 -5.819 1.00 1.40 C ATOM 81 CA LEU A 83 -3.844 0.171 -5.753 1.00 8.40 C ATOM 82 CA ASP A 84 -2.006 0.476 -2.449 1.00 0.40 C ATOM 83 CA GLY A 85 1.316 -1.470 -2.446 1.00 16.20 C ATOM 84 CA PHE A 86 0.808 -2.964 -5.876 1.00 5.30 C ATOM 85 CA PRO A 87 2.741 -3.120 -8.147 1.00 0.40 C ATOM 86 CA ARG A 88 5.813 -3.862 -6.127 1.00 0.40 C ATOM 87 CA THR A 89 8.199 -5.228 -8.750 1.00 3.00 C ATOM 88 CA ILE A 90 8.670 -4.765 -12.506 1.00 20.90 C ATOM 89 CA PRO A 91 7.036 -8.269 -13.212 1.00 13.50 C ATOM 90 CA GLN A 92 3.952 -7.120 -11.357 1.00 11.40 C ATOM 91 CA ALA A 93 3.964 -3.737 -13.251 1.00 23.50 C ATOM 92 CA ASP A 94 4.454 -5.515 -16.633 1.00 25.80 C ATOM 93 CA ALA A 95 1.588 -7.832 -15.913 1.00 19.40 C ATOM 94 CA MET A 96 -0.878 -4.916 -15.387 1.00 33.90 C ATOM 95 CA LYS A 97 0.346 -3.506 -18.628 1.00 51.00 C ATOM 96 CA GLU A 98 -0.207 -6.750 -20.672 1.00 54.70 C ATOM 97 CA ALA A 99 -3.664 -7.002 -19.040 1.00 32.50 C ATOM 98 CA GLY A 100 -4.603 -3.512 -20.207 1.00 39.60 C ATOM 99 CA ILE A 101 -4.776 -2.029 -16.774 1.00 36.10 C ATOM 100 CA ASN A 102 -3.566 1.497 -17.264 1.00 51.10 C ATOM 101 CA VAL A 103 -3.839 3.982 -14.338 1.00 14.90 C ATOM 102 CA ASP A 104 -4.500 7.680 -14.167 1.00 38.20 C ATOM 103 CA TYR A 105 -2.048 8.741 -11.426 1.00 18.50 C ATOM 104 CA VAL A 106 0.968 7.203 -9.915 1.00 7.40 C ATOM 105 CA LEU A 107 1.614 8.981 -6.550 1.00 8.50 C ATOM 106 CA GLU A 108 5.009 8.393 -4.879 1.00 7.60 C ATOM 107 CA PHE A 109 5.270 8.872 -1.057 1.00 8.10 C ATOM 108 CA ASP A 110 8.782 10.089 -0.318 1.00 8.70 C ATOM 109 CA VAL A 111 10.024 9.541 3.205 1.00 3.40 C ATOM 110 CA PRO A 112 13.736 9.260 4.316 1.00 10.50 C ATOM 111 CA ASP A 113 14.772 5.766 5.444 1.00 17.80 C ATOM 112 CA GLU A 114 15.722 7.061 8.871 1.00 36.60 C ATOM 113 CA LEU A 115 12.099 7.784 9.731 1.00 18.50 C ATOM 114 CA ILE A 116 10.933 4.229 9.055 1.00 12.90 C ATOM 115 CA VAL A 117 11.882 2.494 12.338 1.00 1.70 C ATOM 116 CA ASP A 118 9.968 4.947 14.687 1.00 27.70 C ATOM 117 CA ARG A 119 6.893 4.821 12.552 1.00 0.50 C ATOM 118 CA ILE A 120 6.996 1.026 13.099 1.00 7.80 C ATOM 119 CA VAL A 121 7.140 1.277 16.920 1.00 18.40 C ATOM 120 CA GLY A 122 3.863 3.243 17.420 1.00 22.90 C ATOM 121 CA ARG A 123 1.745 1.808 14.583 1.00 19.20 C ATOM 122 CA ARG A 124 -1.509 0.098 15.609 1.00 13.20 C ATOM 123 CA VAL A 125 -4.149 -1.440 13.452 1.00 8.60 C ATOM 124 CA HIS A 126 -7.749 -2.374 13.196 1.00 18.80 C ATOM 125 CA ALA A 127 -7.046 -5.675 11.368 1.00 15.00 C ATOM 126 CA PRO A 128 -10.658 -6.245 10.172 1.00 9.00 C ATOM 127 CA SER A 129 -10.523 -3.061 8.107 1.00 24.00 C ATOM 128 CA GLY A 130 -7.016 -1.904 7.391 1.00 26.40 C ATOM 129 CA ARG A 131 -7.540 1.241 9.554 1.00 3.90 C ATOM 130 CA VAL A 132 -4.120 2.381 10.741 1.00 20.80 C ATOM 131 CA TYR A 133 -3.103 4.567 13.648 1.00 8.90 C ATOM 132 CA HIS A 134 0.101 5.854 15.248 1.00 8.70 C ATOM 133 CA VAL A 135 0.127 6.389 19.066 1.00 7.20 C ATOM 134 CA LYS A 136 1.944 9.790 18.604 1.00 12.60 C ATOM 135 CA PHE A 137 1.426 10.948 15.080 1.00 8.00 C ATOM 136 CA ASN A 138 -2.261 9.905 14.325 1.00 17.80 C ATOM 137 CA PRO A 139 -3.775 8.366 17.483 1.00 21.30 C ATOM 138 CA PRO A 140 -7.277 6.826 17.881 1.00 31.90 C ATOM 139 CA LYS A 141 -9.935 9.106 19.667 1.00 25.60 C ATOM 140 CA VAL A 142 -10.012 6.720 22.563 1.00 18.00 C ATOM 141 CA GLU A 143 -6.651 5.243 23.305 1.00 17.60 C ATOM 142 CA GLY A 144 -6.359 1.653 22.026 1.00 8.40 C ATOM 143 CA LYS A 145 -9.706 1.342 20.214 1.00 3.40 C ATOM 144 CA ASP A 146 -10.766 1.643 16.608 1.00 10.90 C ATOM 145 CA ASP A 147 -12.664 4.922 16.066 1.00 15.30 C ATOM 146 CA THR A 149 -16.103 -0.011 15.836 1.00 15.70 C ATOM 147 CA GLY A 150 -14.521 0.531 19.230 1.00 0.90 C ATOM 148 CA GLU A 151 -12.710 -2.779 18.765 1.00 17.60 C ATOM 149 CA GLU A 152 -9.238 -3.284 20.305 1.00 23.20 C ATOM 150 CA LEU A 153 -6.240 -2.235 18.225 1.00 22.30 C ATOM 151 CA THR A 154 -3.252 -4.544 17.447 1.00 29.40 C ATOM 152 CA THR A 155 0.320 -4.363 16.309 1.00 23.00 C ATOM 153 CA ARG A 156 1.321 -5.945 12.956 1.00 10.80 C ATOM 154 CA LYS A 157 3.393 -9.097 13.424 1.00 49.20 C ATOM 155 CA ASP A 158 5.977 -7.835 10.935 1.00 15.90 C ATOM 156 CA ASP A 159 6.490 -4.433 12.602 1.00 20.10 C ATOM 157 CA GLN A 160 9.785 -5.360 14.192 1.00 40.30 C ATOM 158 CA GLU A 161 13.031 -3.541 13.671 1.00 35.40 C ATOM 159 CA GLU A 162 14.847 -6.378 11.869 1.00 22.40 C ATOM 160 CA THR A 163 11.767 -7.290 9.770 1.00 12.60 C ATOM 161 CA VAL A 164 11.547 -3.673 8.664 1.00 6.60 C ATOM 162 CA ARG A 165 15.261 -3.423 7.802 1.00 22.80 C ATOM 163 CA LYS A 166 14.825 -6.389 5.481 1.00 5.00 C ATOM 164 CA ARG A 167 11.688 -4.807 4.068 1.00 0.40 C ATOM 165 CA LEU A 168 13.687 -1.726 3.279 1.00 16.40 C ATOM 166 CA VAL A 169 16.459 -3.624 1.450 1.00 16.10 C ATOM 167 CA GLU A 170 13.932 -5.460 -0.688 1.00 10.20 C ATOM 168 CA TYR A 171 12.219 -2.105 -1.306 1.00 10.20 C ATOM 169 CA HIS A 172 15.475 -0.642 -2.584 1.00 26.00 C ATOM 170 CA GLN A 173 16.399 -3.608 -4.759 1.00 19.00 C ATOM 171 CA MET A 174 12.978 -4.410 -6.265 1.00 2.30 C ATOM 172 CA THR A 175 10.355 -1.742 -5.805 1.00 12.70 C ATOM 173 CA ALA A 176 12.237 1.530 -6.046 1.00 4.40 C ATOM 174 CA PRO A 177 12.916 0.784 -9.761 1.00 0.40 C ATOM 175 CA LEU A 178 9.185 1.446 -10.243 1.00 3.90 C ATOM 176 CA ILE A 179 9.794 5.184 -9.727 1.00 25.40 C ATOM 177 CA GLY A 180 11.805 5.166 -13.016 1.00 14.40 C ATOM 178 CA TYR A 181 9.215 2.862 -14.681 1.00 28.60 C ATOM 179 CA TYR A 182 6.156 5.077 -14.198 1.00 16.60 C ATOM 180 CA SER A 183 8.137 8.328 -14.645 1.00 18.20 C ATOM 181 CA LYS A 184 8.852 6.777 -18.039 1.00 26.80 C ATOM 182 CA GLU A 185 5.115 5.962 -18.367 1.00 20.90 C ATOM 183 CA ALA A 186 4.253 9.546 -17.579 1.00 15.30 C ATOM 184 CA GLU A 187 6.753 10.808 -20.129 1.00 37.70 C ATOM 185 CA ALA A 188 5.137 8.634 -22.761 1.00 45.20 C ATOM 186 CA GLY A 189 1.753 10.112 -21.986 1.00 34.30 C ATOM 187 CA ASN A 190 0.238 6.946 -20.416 1.00 48.10 C ATOM 188 CA THR A 191 -0.230 8.291 -16.788 1.00 37.10 C ATOM 189 CA LYS A 192 0.288 11.312 -14.528 1.00 32.60 C ATOM 190 CA TYR A 193 3.216 10.916 -11.980 1.00 24.90 C ATOM 191 CA ALA A 194 3.287 13.038 -8.706 1.00 11.70 C ATOM 192 CA LYS A 195 5.600 13.011 -5.708 1.00 20.50 C ATOM 193 CA VAL A 196 4.395 13.999 -2.185 1.00 10.80 C ATOM 194 CA ASP A 197 6.409 14.697 0.889 1.00 12.50 C ATOM 195 CA GLY A 198 5.446 11.981 3.285 1.00 0.40 C ATOM 196 CA THR A 199 7.270 13.696 6.307 1.00 26.50 C ATOM 197 CA LYS A 200 4.581 16.417 6.471 1.00 5.40 C ATOM 198 CA PRO A 201 1.723 16.035 8.930 1.00 14.90 C ATOM 199 CA VAL A 202 -1.145 13.651 7.969 1.00 0.40 C ATOM 200 CA ALA A 203 -3.566 16.557 7.351 1.00 22.10 C ATOM 201 CA GLU A 204 -0.963 18.342 5.278 1.00 28.80 C ATOM 202 CA VAL A 205 -0.202 15.314 3.115 1.00 21.10 C ATOM 203 CA ARG A 206 -3.984 14.851 2.668 1.00 3.70 C ATOM 204 CA ALA A 207 -4.427 18.415 1.479 1.00 21.40 C ATOM 205 CA ASP A 208 -1.460 18.037 -0.946 1.00 28.80 C ATOM 206 CA LEU A 209 -3.293 15.035 -2.385 1.00 4.40 C ATOM 207 CA GLU A 210 -6.531 16.997 -2.763 1.00 26.50 C ATOM 208 CA LYS A 211 -4.558 19.481 -4.756 1.00 52.40 C ATOM 209 CA ILE A 212 -3.280 16.830 -7.300 1.00 40.00 C ATOM 210 CA LEU A 213 -6.638 15.033 -7.571 1.00 48.50 C ATOM 211 CA GLY A 214 -9.543 17.601 -7.606 1.00 87.20 C ENDMDL MODEL 4 ATOM 1 CA MET A 1 -10.048 6.995 -11.586 1.00 40.90 C ATOM 2 CA ARG A 2 -7.207 4.597 -10.943 1.00 31.40 C ATOM 3 CA ILE A 3 -4.290 5.504 -8.757 1.00 8.40 C ATOM 4 CA ILE A 4 -1.154 3.457 -7.699 1.00 24.50 C ATOM 5 CA LEU A 5 0.386 4.392 -4.358 1.00 9.80 C ATOM 6 CA LEU A 6 4.170 4.095 -4.593 1.00 3.30 C ATOM 7 CA GLY A 7 6.840 4.318 -1.801 1.00 10.80 C ATOM 8 CA ALA A 8 8.976 3.179 1.108 1.00 6.90 C ATOM 9 CA ALA A 11 5.769 6.083 3.939 1.00 7.10 C ATOM 10 CA GLY A 12 2.016 6.606 4.730 1.00 4.90 C ATOM 11 CA LYS A 13 0.402 5.046 1.581 1.00 19.60 C ATOM 12 CA GLY A 14 -2.370 3.191 3.520 1.00 2.70 C ATOM 13 CA THR A 15 -3.207 6.197 5.622 1.00 0.80 C ATOM 14 CA GLN A 16 -3.832 8.291 2.612 1.00 6.60 C ATOM 15 CA ALA A 17 -5.574 5.429 0.825 1.00 19.00 C ATOM 16 CA GLN A 18 -8.437 5.681 3.368 1.00 16.50 C ATOM 17 CA PHE A 19 -8.833 9.384 2.595 1.00 24.20 C ATOM 18 CA ILE A 20 -8.973 8.927 -1.296 1.00 22.20 C ATOM 19 CA MET A 21 -11.370 6.015 -0.909 1.00 20.40 C ATOM 20 CA GLU A 22 -13.962 7.833 1.290 1.00 32.80 C ATOM 21 CA LYS A 23 -13.476 11.152 -0.594 1.00 38.80 C ATOM 22 CA TYR A 24 -13.604 9.849 -4.211 1.00 28.40 C ATOM 23 CA GLY A 25 -15.293 6.526 -3.537 1.00 28.70 C ATOM 24 CA ILE A 26 -12.896 4.212 -5.398 1.00 14.50 C ATOM 25 CA PRO A 27 -12.201 0.862 -3.598 1.00 20.70 C ATOM 26 CA GLN A 28 -8.752 0.537 -1.888 1.00 20.90 C ATOM 27 CA ILE A 29 -7.150 -2.627 -3.232 1.00 19.20 C ATOM 28 CA SER A 30 -4.378 -3.439 -0.858 1.00 10.00 C ATOM 29 CA THR A 31 -2.284 -6.540 -1.473 1.00 10.20 C ATOM 30 CA GLY A 32 -1.069 -6.497 2.142 1.00 4.60 C ATOM 31 CA ASP A 33 -4.681 -6.237 3.336 1.00 23.60 C ATOM 32 CA MET A 34 -5.862 -9.042 1.031 1.00 9.00 C ATOM 33 CA LEU A 35 -2.794 -11.124 1.989 1.00 17.80 C ATOM 34 CA ARG A 36 -3.176 -10.677 5.793 1.00 19.40 C ATOM 35 CA ALA A 37 -6.921 -11.450 5.679 1.00 15.50 C ATOM 36 CA ALA A 38 -6.257 -14.669 3.654 1.00 12.30 C ATOM 37 CA VAL A 39 -3.553 -15.918 5.988 1.00 14.30 C ATOM 38 CA LYS A 40 -5.851 -15.401 8.993 1.00 36.10 C ATOM 39 CA SER A 41 -8.964 -16.932 7.369 1.00 34.00 C ATOM 40 CA GLY A 42 -6.927 -19.828 5.816 1.00 17.40 C ATOM 41 CA SER A 43 -8.188 -18.790 2.355 1.00 17.00 C ATOM 42 CA GLU A 44 -6.491 -21.293 -0.048 1.00 31.80 C ATOM 43 CA LEU A 45 -5.530 -18.399 -2.384 1.00 24.10 C ATOM 44 CA GLY A 46 -3.232 -16.403 -0.157 1.00 19.60 C ATOM 45 CA LYS A 47 -2.662 -18.436 3.048 1.00 24.40 C ATOM 46 CA GLN A 48 0.736 -19.630 1.863 1.00 23.50 C ATOM 47 CA ALA A 49 2.103 -16.043 2.362 1.00 22.90 C ATOM 48 CA LYS A 50 2.393 -16.302 6.181 1.00 20.40 C ATOM 49 CA ASP A 51 6.040 -17.183 6.239 1.00 35.90 C ATOM 50 CA ILE A 52 7.110 -14.818 3.469 1.00 32.10 C ATOM 51 CA MET A 53 5.446 -11.792 5.016 1.00 24.20 C ATOM 52 CA ASP A 54 6.860 -12.667 8.454 1.00 31.80 C ATOM 53 CA ALA A 55 10.450 -12.690 7.290 1.00 17.50 C ATOM 54 CA GLY A 56 10.389 -9.288 5.584 1.00 10.60 C ATOM 55 CA LYS A 57 10.287 -10.907 2.195 1.00 9.80 C ATOM 56 CA LEU A 58 8.132 -10.073 -0.743 1.00 12.40 C ATOM 57 CA VAL A 59 5.512 -12.529 -1.828 1.00 18.90 C ATOM 58 CA THR A 60 5.932 -14.327 -5.207 1.00 19.60 C ATOM 59 CA ASP A 61 4.689 -12.279 -8.100 1.00 22.40 C ATOM 60 CA GLU A 62 2.451 -15.097 -9.355 1.00 35.10 C ATOM 61 CA LEU A 63 0.569 -15.423 -6.104 1.00 20.50 C ATOM 62 CA VAL A 64 0.037 -11.689 -5.733 1.00 8.80 C ATOM 63 CA ILE A 65 -0.941 -11.010 -9.358 1.00 15.60 C ATOM 64 CA ALA A 66 -3.526 -13.756 -8.987 1.00 13.10 C ATOM 65 CA LEU A 67 -4.993 -11.969 -5.931 1.00 8.00 C ATOM 66 CA VAL A 68 -5.240 -8.640 -7.670 1.00 6.20 C ATOM 67 CA LYS A 69 -6.906 -9.976 -10.877 1.00 27.20 C ATOM 68 CA GLU A 70 -9.710 -11.654 -8.887 1.00 36.60 C ATOM 69 CA ARG A 71 -10.314 -8.489 -6.863 1.00 23.90 C ATOM 70 CA ILE A 72 -10.168 -6.122 -9.841 1.00 24.00 C ATOM 71 CA ALA A 73 -12.827 -8.274 -11.416 1.00 54.00 C ATOM 72 CA GLN A 74 -15.234 -7.335 -8.582 1.00 46.10 C ATOM 73 CA GLU A 75 -18.091 -5.184 -9.825 1.00 70.10 C ATOM 74 CA ASP A 76 -17.293 -2.411 -7.358 1.00 43.40 C ATOM 75 CA CYS A 77 -13.953 -1.686 -9.111 1.00 18.30 C ATOM 76 CA ARG A 78 -15.650 -0.830 -12.471 1.00 59.60 C ATOM 77 CA ASN A 79 -15.323 2.888 -11.954 1.00 69.50 C ATOM 78 CA GLY A 80 -11.771 2.813 -10.809 1.00 22.90 C ATOM 79 CA PHE A 81 -9.879 1.715 -7.838 1.00 26.40 C ATOM 80 CA LEU A 82 -6.813 2.496 -5.773 1.00 1.40 C ATOM 81 CA LEU A 83 -3.886 0.114 -5.885 1.00 8.40 C ATOM 82 CA ASP A 84 -2.119 0.387 -2.634 1.00 0.40 C ATOM 83 CA GLY A 85 1.053 -1.667 -2.428 1.00 16.20 C ATOM 84 CA PHE A 86 0.913 -3.236 -5.872 1.00 5.30 C ATOM 85 CA PRO A 87 2.842 -2.991 -8.124 1.00 0.40 C ATOM 86 CA ARG A 88 5.909 -3.872 -6.062 1.00 0.40 C ATOM 87 CA THR A 89 8.239 -5.344 -8.717 1.00 3.00 C ATOM 88 CA ILE A 90 8.579 -4.678 -12.422 1.00 20.90 C ATOM 89 CA PRO A 91 7.156 -8.290 -13.110 1.00 13.50 C ATOM 90 CA GLN A 92 4.014 -7.131 -11.353 1.00 11.40 C ATOM 91 CA ALA A 93 3.936 -3.822 -13.102 1.00 23.50 C ATOM 92 CA ASP A 94 4.377 -5.511 -16.484 1.00 25.80 C ATOM 93 CA ALA A 95 1.597 -7.939 -15.806 1.00 19.40 C ATOM 94 CA MET A 96 -0.809 -5.007 -15.277 1.00 33.90 C ATOM 95 CA LYS A 97 0.480 -3.498 -18.484 1.00 51.00 C ATOM 96 CA GLU A 98 -0.222 -6.753 -20.409 1.00 54.70 C ATOM 97 CA ALA A 99 -3.700 -7.250 -18.898 1.00 32.50 C ATOM 98 CA GLY A 100 -4.871 -3.812 -20.243 1.00 39.60 C ATOM 99 CA ILE A 101 -4.995 -2.137 -16.747 1.00 36.10 C ATOM 100 CA ASN A 102 -3.430 1.302 -16.992 1.00 51.10 C ATOM 101 CA VAL A 103 -3.801 4.060 -14.335 1.00 14.90 C ATOM 102 CA ASP A 104 -4.409 7.790 -14.151 1.00 38.20 C ATOM 103 CA TYR A 105 -2.113 8.878 -11.360 1.00 18.50 C ATOM 104 CA VAL A 106 0.920 7.321 -9.969 1.00 7.40 C ATOM 105 CA LEU A 107 1.624 8.956 -6.575 1.00 8.50 C ATOM 106 CA GLU A 108 5.027 8.491 -4.880 1.00 7.60 C ATOM 107 CA PHE A 109 5.119 9.111 -1.123 1.00 8.10 C ATOM 108 CA ASP A 110 8.587 10.210 -0.065 1.00 8.70 C ATOM 109 CA VAL A 111 9.968 9.771 3.409 1.00 3.40 C ATOM 110 CA PRO A 112 13.658 9.329 4.336 1.00 10.50 C ATOM 111 CA ASP A 113 14.950 5.961 5.465 1.00 17.80 C ATOM 112 CA GLU A 114 15.695 7.000 9.057 1.00 36.60 C ATOM 113 CA LEU A 115 12.049 7.678 9.743 1.00 18.50 C ATOM 114 CA ILE A 116 11.227 4.046 8.957 1.00 12.90 C ATOM 115 CA VAL A 117 11.971 2.283 12.287 1.00 1.70 C ATOM 116 CA ASP A 118 9.950 4.721 14.513 1.00 27.70 C ATOM 117 CA ARG A 119 6.846 4.649 12.375 1.00 0.50 C ATOM 118 CA ILE A 120 7.016 0.889 12.813 1.00 7.80 C ATOM 119 CA VAL A 121 7.270 0.807 16.593 1.00 18.40 C ATOM 120 CA GLY A 122 4.076 2.795 16.955 1.00 22.90 C ATOM 121 CA ARG A 123 1.779 1.543 14.232 1.00 19.20 C ATOM 122 CA ARG A 124 -1.535 0.108 15.307 1.00 13.20 C ATOM 123 CA VAL A 125 -4.140 -1.489 12.981 1.00 8.60 C ATOM 124 CA HIS A 126 -7.911 -1.899 13.016 1.00 18.80 C ATOM 125 CA ALA A 127 -7.373 -5.349 11.552 1.00 15.00 C ATOM 126 CA PRO A 128 -11.042 -5.616 10.295 1.00 9.00 C ATOM 127 CA SER A 129 -10.707 -2.609 7.956 1.00 24.00 C ATOM 128 CA GLY A 130 -6.960 -1.940 7.555 1.00 26.40 C ATOM 129 CA ARG A 131 -7.373 1.462 9.379 1.00 3.90 C ATOM 130 CA VAL A 132 -3.978 2.462 10.668 1.00 20.80 C ATOM 131 CA TYR A 133 -2.872 4.855 13.439 1.00 8.90 C ATOM 132 CA HIS A 134 0.426 5.585 15.142 1.00 8.70 C ATOM 133 CA VAL A 135 0.401 6.104 18.994 1.00 7.20 C ATOM 134 CA LYS A 136 2.547 9.261 18.720 1.00 12.60 C ATOM 135 CA PHE A 137 2.169 10.677 15.141 1.00 8.00 C ATOM 136 CA ASN A 138 -1.485 9.832 14.246 1.00 17.80 C ATOM 137 CA PRO A 139 -3.249 8.550 17.477 1.00 21.30 C ATOM 138 CA PRO A 140 -6.741 7.283 17.695 1.00 31.90 C ATOM 139 CA LYS A 141 -9.224 9.535 19.584 1.00 25.60 C ATOM 140 CA VAL A 142 -9.539 7.094 22.478 1.00 18.00 C ATOM 141 CA GLU A 143 -6.305 5.302 22.964 1.00 17.60 C ATOM 142 CA GLY A 144 -6.103 1.726 21.871 1.00 8.40 C ATOM 143 CA LYS A 145 -9.506 1.962 20.090 1.00 3.40 C ATOM 144 CA ASP A 146 -10.555 2.461 16.423 1.00 10.90 C ATOM 145 CA ASP A 147 -12.108 5.822 15.756 1.00 15.30 C ATOM 146 CA THR A 149 -16.026 1.118 15.448 1.00 15.70 C ATOM 147 CA GLY A 150 -14.397 1.718 18.796 1.00 0.90 C ATOM 148 CA GLU A 151 -12.938 -1.792 18.501 1.00 17.60 C ATOM 149 CA GLU A 152 -9.546 -2.649 19.919 1.00 23.20 C ATOM 150 CA LEU A 153 -6.491 -1.862 17.889 1.00 22.30 C ATOM 151 CA THR A 154 -3.708 -4.446 17.306 1.00 29.40 C ATOM 152 CA THR A 155 0.006 -4.490 16.205 1.00 23.00 C ATOM 153 CA ARG A 156 1.020 -6.208 12.950 1.00 10.80 C ATOM 154 CA LYS A 157 2.952 -9.471 13.189 1.00 49.20 C ATOM 155 CA ASP A 158 5.611 -8.281 10.743 1.00 15.90 C ATOM 156 CA ASP A 159 6.270 -4.912 12.494 1.00 20.10 C ATOM 157 CA GLN A 160 9.624 -5.333 14.143 1.00 40.30 C ATOM 158 CA GLU A 161 12.830 -3.346 13.728 1.00 35.40 C ATOM 159 CA GLU A 162 14.704 -6.221 12.164 1.00 22.40 C ATOM 160 CA THR A 163 11.832 -7.387 9.919 1.00 12.60 C ATOM 161 CA VAL A 164 11.744 -3.776 8.672 1.00 6.60 C ATOM 162 CA ARG A 165 15.425 -3.662 7.866 1.00 22.80 C ATOM 163 CA LYS A 166 14.972 -6.638 5.521 1.00 5.00 C ATOM 164 CA ARG A 167 11.808 -4.976 4.136 1.00 0.40 C ATOM 165 CA LEU A 168 13.902 -1.940 3.149 1.00 16.40 C ATOM 166 CA VAL A 169 16.627 -3.879 1.370 1.00 16.10 C ATOM 167 CA GLU A 170 13.903 -5.643 -0.713 1.00 10.20 C ATOM 168 CA TYR A 171 12.426 -2.228 -1.363 1.00 10.20 C ATOM 169 CA HIS A 172 15.708 -0.855 -2.618 1.00 26.00 C ATOM 170 CA GLN A 173 16.502 -3.781 -4.953 1.00 19.00 C ATOM 171 CA MET A 174 12.964 -4.627 -6.243 1.00 2.30 C ATOM 172 CA THR A 175 10.505 -1.733 -5.740 1.00 12.70 C ATOM 173 CA ALA A 176 12.717 1.352 -6.103 1.00 4.40 C ATOM 174 CA PRO A 177 13.062 0.586 -9.954 1.00 0.40 C ATOM 175 CA LEU A 178 9.329 1.293 -10.354 1.00 3.90 C ATOM 176 CA ILE A 179 9.852 5.097 -9.945 1.00 25.40 C ATOM 177 CA GLY A 180 11.702 5.171 -13.268 1.00 14.40 C ATOM 178 CA TYR A 181 9.173 2.684 -14.639 1.00 28.60 C ATOM 179 CA TYR A 182 6.214 5.049 -13.989 1.00 16.60 C ATOM 180 CA SER A 183 8.011 8.367 -14.729 1.00 18.20 C ATOM 181 CA LYS A 184 8.735 6.687 -18.118 1.00 26.80 C ATOM 182 CA GLU A 185 4.982 5.902 -18.575 1.00 20.90 C ATOM 183 CA ALA A 186 4.166 9.484 -17.454 1.00 15.30 C ATOM 184 CA GLU A 187 6.582 10.878 -20.022 1.00 37.70 C ATOM 185 CA ALA A 188 5.001 8.808 -22.816 1.00 45.20 C ATOM 186 CA GLY A 189 1.583 10.302 -21.779 1.00 34.30 C ATOM 187 CA ASN A 190 0.267 7.039 -20.192 1.00 48.10 C ATOM 188 CA THR A 191 -0.148 8.247 -16.531 1.00 37.10 C ATOM 189 CA LYS A 192 0.273 11.456 -14.414 1.00 32.60 C ATOM 190 CA TYR A 193 3.196 11.100 -11.999 1.00 24.90 C ATOM 191 CA ALA A 194 3.269 13.065 -8.751 1.00 11.70 C ATOM 192 CA LYS A 195 5.571 12.910 -5.734 1.00 20.50 C ATOM 193 CA VAL A 196 4.362 13.869 -2.174 1.00 10.80 C ATOM 194 CA ASP A 197 6.304 14.691 0.927 1.00 12.50 C ATOM 195 CA GLY A 198 5.371 12.040 3.364 1.00 0.40 C ATOM 196 CA THR A 199 7.094 13.671 6.530 1.00 26.50 C ATOM 197 CA LYS A 200 4.452 16.449 6.550 1.00 5.40 C ATOM 198 CA PRO A 201 1.339 16.298 8.885 1.00 14.90 C ATOM 199 CA VAL A 202 -1.294 13.680 7.972 1.00 0.40 C ATOM 200 CA ALA A 203 -3.819 16.433 7.122 1.00 22.10 C ATOM 201 CA GLU A 204 -1.185 18.363 5.194 1.00 28.80 C ATOM 202 CA VAL A 205 -0.284 15.378 3.063 1.00 21.10 C ATOM 203 CA ARG A 206 -4.052 14.792 2.610 1.00 3.70 C ATOM 204 CA ALA A 207 -4.428 18.358 1.252 1.00 21.40 C ATOM 205 CA ASP A 208 -1.448 17.945 -1.123 1.00 28.80 C ATOM 206 CA LEU A 209 -3.226 14.851 -2.357 1.00 4.40 C ATOM 207 CA GLU A 210 -6.501 16.725 -2.783 1.00 26.50 C ATOM 208 CA LYS A 211 -4.656 19.439 -4.785 1.00 52.40 C ATOM 209 CA ILE A 212 -3.332 16.764 -7.247 1.00 40.00 C ATOM 210 CA LEU A 213 -6.614 14.926 -7.711 1.00 48.50 C ATOM 211 CA GLY A 214 -9.574 17.440 -7.850 1.00 87.20 C ENDMDL MODEL 5 ATOM 1 CA MET A 1 -10.208 7.047 -11.540 1.00 40.90 C ATOM 2 CA ARG A 2 -7.422 4.471 -11.176 1.00 31.40 C ATOM 3 CA ILE A 3 -4.516 5.294 -8.852 1.00 8.40 C ATOM 4 CA ILE A 4 -1.234 3.549 -7.872 1.00 24.50 C ATOM 5 CA LEU A 5 0.367 4.566 -4.519 1.00 9.80 C ATOM 6 CA LEU A 6 4.176 4.029 -4.544 1.00 3.30 C ATOM 7 CA GLY A 7 6.524 4.489 -1.525 1.00 10.80 C ATOM 8 CA ALA A 8 8.915 2.816 0.984 1.00 6.90 C ATOM 9 CA ALA A 11 5.593 6.161 3.994 1.00 7.10 C ATOM 10 CA GLY A 12 1.875 6.694 4.817 1.00 4.90 C ATOM 11 CA LYS A 13 0.299 4.986 1.764 1.00 19.60 C ATOM 12 CA GLY A 14 -2.378 3.040 3.661 1.00 2.70 C ATOM 13 CA THR A 15 -3.260 6.131 5.833 1.00 0.80 C ATOM 14 CA GLN A 16 -3.859 8.262 2.685 1.00 6.60 C ATOM 15 CA ALA A 17 -5.608 5.444 0.835 1.00 19.00 C ATOM 16 CA GLN A 18 -8.463 5.589 3.484 1.00 16.50 C ATOM 17 CA PHE A 19 -8.952 9.370 2.689 1.00 24.20 C ATOM 18 CA ILE A 20 -8.923 8.916 -1.094 1.00 22.20 C ATOM 19 CA MET A 21 -11.356 6.084 -0.767 1.00 20.40 C ATOM 20 CA GLU A 22 -13.817 7.981 1.420 1.00 32.80 C ATOM 21 CA LYS A 23 -13.538 11.214 -0.570 1.00 38.80 C ATOM 22 CA TYR A 24 -13.532 9.811 -4.110 1.00 28.40 C ATOM 23 CA GLY A 25 -15.611 6.670 -3.556 1.00 28.70 C ATOM 24 CA ILE A 26 -13.037 4.328 -5.213 1.00 14.50 C ATOM 25 CA PRO A 27 -12.157 1.008 -3.526 1.00 20.70 C ATOM 26 CA GLN A 28 -8.806 0.524 -1.996 1.00 20.90 C ATOM 27 CA ILE A 29 -7.224 -2.817 -3.200 1.00 19.20 C ATOM 28 CA SER A 30 -4.393 -3.398 -0.665 1.00 10.00 C ATOM 29 CA THR A 31 -2.374 -6.471 -1.223 1.00 10.20 C ATOM 30 CA GLY A 32 -0.940 -6.444 2.340 1.00 4.60 C ATOM 31 CA ASP A 33 -4.529 -6.409 3.663 1.00 23.60 C ATOM 32 CA MET A 34 -5.666 -9.146 1.281 1.00 9.00 C ATOM 33 CA LEU A 35 -2.675 -11.360 2.157 1.00 17.80 C ATOM 34 CA ARG A 36 -2.945 -10.983 6.050 1.00 19.40 C ATOM 35 CA ALA A 37 -6.643 -11.776 5.608 1.00 15.50 C ATOM 36 CA ALA A 38 -5.879 -14.894 3.482 1.00 12.30 C ATOM 37 CA VAL A 39 -3.301 -16.064 6.037 1.00 14.30 C ATOM 38 CA LYS A 40 -5.838 -15.530 8.811 1.00 36.10 C ATOM 39 CA SER A 41 -8.706 -17.340 6.918 1.00 34.00 C ATOM 40 CA GLY A 42 -6.466 -20.181 5.621 1.00 17.40 C ATOM 41 CA SER A 43 -7.789 -19.169 2.109 1.00 17.00 C ATOM 42 CA GLU A 44 -6.127 -21.368 -0.543 1.00 31.80 C ATOM 43 CA LEU A 45 -5.136 -18.273 -2.573 1.00 24.10 C ATOM 44 CA GLY A 46 -2.797 -16.480 -0.246 1.00 19.60 C ATOM 45 CA LYS A 47 -2.406 -18.541 2.987 1.00 24.40 C ATOM 46 CA GLN A 48 1.052 -19.443 1.593 1.00 23.50 C ATOM 47 CA ALA A 49 2.327 -15.901 2.351 1.00 22.90 C ATOM 48 CA LYS A 50 2.474 -16.499 6.093 1.00 20.40 C ATOM 49 CA ASP A 51 6.156 -17.240 6.454 1.00 35.90 C ATOM 50 CA ILE A 52 7.425 -14.947 3.735 1.00 32.10 C ATOM 51 CA MET A 53 5.712 -11.873 5.310 1.00 24.20 C ATOM 52 CA ASP A 54 7.074 -12.919 8.708 1.00 31.80 C ATOM 53 CA ALA A 55 10.563 -12.943 7.313 1.00 17.50 C ATOM 54 CA GLY A 56 10.066 -9.411 5.745 1.00 10.60 C ATOM 55 CA LYS A 57 10.287 -10.710 2.252 1.00 9.80 C ATOM 56 CA LEU A 58 8.243 -10.105 -0.898 1.00 12.40 C ATOM 57 CA VAL A 59 5.601 -12.813 -1.726 1.00 18.90 C ATOM 58 CA THR A 60 6.018 -14.361 -5.289 1.00 19.60 C ATOM 59 CA ASP A 61 4.759 -12.186 -8.095 1.00 22.40 C ATOM 60 CA GLU A 62 2.731 -15.031 -9.549 1.00 35.10 C ATOM 61 CA LEU A 63 0.684 -15.287 -6.297 1.00 20.50 C ATOM 62 CA VAL A 64 0.033 -11.624 -5.772 1.00 8.80 C ATOM 63 CA ILE A 65 -0.877 -10.969 -9.462 1.00 15.60 C ATOM 64 CA ALA A 66 -3.514 -13.773 -9.139 1.00 13.10 C ATOM 65 CA LEU A 67 -5.129 -12.078 -6.067 1.00 8.00 C ATOM 66 CA VAL A 68 -5.248 -8.651 -7.756 1.00 6.20 C ATOM 67 CA LYS A 69 -6.752 -9.915 -11.007 1.00 27.20 C ATOM 68 CA GLU A 70 -9.451 -11.619 -9.003 1.00 36.60 C ATOM 69 CA ARG A 71 -10.248 -8.514 -7.046 1.00 23.90 C ATOM 70 CA ILE A 72 -10.283 -6.148 -9.948 1.00 24.00 C ATOM 71 CA ALA A 73 -12.927 -8.504 -11.460 1.00 54.00 C ATOM 72 CA GLN A 74 -15.458 -7.770 -8.634 1.00 46.10 C ATOM 73 CA GLU A 75 -18.209 -5.361 -9.616 1.00 70.10 C ATOM 74 CA ASP A 76 -16.852 -2.513 -7.405 1.00 43.40 C ATOM 75 CA CYS A 77 -13.748 -2.133 -9.594 1.00 18.30 C ATOM 76 CA ARG A 78 -15.526 -1.366 -12.938 1.00 59.60 C ATOM 77 CA ASN A 79 -15.452 2.326 -12.003 1.00 69.50 C ATOM 78 CA GLY A 80 -11.928 2.692 -10.639 1.00 22.90 C ATOM 79 CA PHE A 81 -9.878 1.521 -7.808 1.00 26.40 C ATOM 80 CA LEU A 82 -6.858 2.556 -5.813 1.00 1.40 C ATOM 81 CA LEU A 83 -3.830 0.080 -5.793 1.00 8.40 C ATOM 82 CA ASP A 84 -2.053 0.276 -2.490 1.00 0.40 C ATOM 83 CA GLY A 85 0.971 -1.992 -2.303 1.00 16.20 C ATOM 84 CA PHE A 86 0.794 -3.278 -5.849 1.00 5.30 C ATOM 85 CA PRO A 87 2.765 -3.298 -8.179 1.00 0.40 C ATOM 86 CA ARG A 88 5.679 -3.972 -5.954 1.00 0.40 C ATOM 87 CA THR A 89 8.085 -5.251 -8.599 1.00 3.00 C ATOM 88 CA ILE A 90 8.713 -4.703 -12.346 1.00 20.90 C ATOM 89 CA PRO A 91 7.103 -8.178 -13.238 1.00 13.50 C ATOM 90 CA GLN A 92 3.932 -7.075 -11.391 1.00 11.40 C ATOM 91 CA ALA A 93 3.982 -3.729 -13.325 1.00 23.50 C ATOM 92 CA ASP A 94 4.486 -5.548 -16.638 1.00 25.80 C ATOM 93 CA ALA A 95 1.624 -7.928 -15.810 1.00 19.40 C ATOM 94 CA MET A 96 -0.703 -4.911 -15.385 1.00 33.90 C ATOM 95 CA LYS A 97 0.556 -3.629 -18.764 1.00 51.00 C ATOM 96 CA GLU A 98 -0.055 -6.986 -20.557 1.00 54.70 C ATOM 97 CA ALA A 99 -3.534 -7.132 -19.022 1.00 32.50 C ATOM 98 CA GLY A 100 -4.845 -3.682 -20.173 1.00 39.60 C ATOM 99 CA ILE A 101 -4.835 -2.104 -16.668 1.00 36.10 C ATOM 100 CA ASN A 102 -3.685 1.423 -17.242 1.00 51.10 C ATOM 101 CA VAL A 103 -3.966 4.017 -14.391 1.00 14.90 C ATOM 102 CA ASP A 104 -4.635 7.654 -14.205 1.00 38.20 C ATOM 103 CA TYR A 105 -2.204 8.693 -11.478 1.00 18.50 C ATOM 104 CA VAL A 106 0.845 7.259 -9.844 1.00 7.40 C ATOM 105 CA LEU A 107 1.623 9.015 -6.507 1.00 8.50 C ATOM 106 CA GLU A 108 4.994 8.575 -4.904 1.00 7.60 C ATOM 107 CA PHE A 109 5.140 9.141 -1.163 1.00 8.10 C ATOM 108 CA ASP A 110 8.756 10.088 -0.399 1.00 8.70 C ATOM 109 CA VAL A 111 10.096 9.597 3.090 1.00 3.40 C ATOM 110 CA PRO A 112 13.772 9.291 4.257 1.00 10.50 C ATOM 111 CA ASP A 113 14.859 5.760 5.355 1.00 17.80 C ATOM 112 CA GLU A 114 15.817 7.029 8.813 1.00 36.60 C ATOM 113 CA LEU A 115 12.207 7.843 9.803 1.00 18.50 C ATOM 114 CA ILE A 116 10.755 4.419 8.992 1.00 12.90 C ATOM 115 CA VAL A 117 11.590 2.296 11.976 1.00 1.70 C ATOM 116 CA ASP A 118 9.851 4.727 14.513 1.00 27.70 C ATOM 117 CA ARG A 119 6.803 5.161 12.326 1.00 0.50 C ATOM 118 CA ILE A 120 6.378 1.471 12.236 1.00 7.80 C ATOM 119 CA VAL A 121 6.896 0.732 15.980 1.00 18.40 C ATOM 120 CA GLY A 122 4.048 3.068 16.929 1.00 22.90 C ATOM 121 CA ARG A 123 1.736 1.530 14.275 1.00 19.20 C ATOM 122 CA ARG A 124 -1.520 -0.118 15.493 1.00 13.20 C ATOM 123 CA VAL A 125 -4.162 -1.510 13.184 1.00 8.60 C ATOM 124 CA HIS A 126 -7.762 -2.558 13.134 1.00 18.80 C ATOM 125 CA ALA A 127 -7.226 -5.805 11.186 1.00 15.00 C ATOM 126 CA PRO A 128 -10.773 -6.490 9.962 1.00 9.00 C ATOM 127 CA SER A 129 -10.870 -3.181 8.158 1.00 24.00 C ATOM 128 CA GLY A 130 -7.252 -2.494 7.563 1.00 26.40 C ATOM 129 CA ARG A 131 -7.627 0.982 9.236 1.00 3.90 C ATOM 130 CA VAL A 132 -4.243 2.135 10.601 1.00 20.80 C ATOM 131 CA TYR A 133 -3.261 4.411 13.484 1.00 8.90 C ATOM 132 CA HIS A 134 -0.031 5.604 15.169 1.00 8.70 C ATOM 133 CA VAL A 135 0.186 6.002 18.938 1.00 7.20 C ATOM 134 CA LYS A 136 1.904 9.413 18.526 1.00 12.60 C ATOM 135 CA PHE A 137 1.366 10.683 15.022 1.00 8.00 C ATOM 136 CA ASN A 138 -2.205 9.806 14.353 1.00 17.80 C ATOM 137 CA PRO A 139 -3.749 8.244 17.452 1.00 21.30 C ATOM 138 CA PRO A 140 -7.325 6.758 17.749 1.00 31.90 C ATOM 139 CA LYS A 141 -9.978 9.073 19.533 1.00 25.60 C ATOM 140 CA VAL A 142 -10.065 6.524 22.337 1.00 18.00 C ATOM 141 CA GLU A 143 -6.704 4.918 23.047 1.00 17.60 C ATOM 142 CA GLY A 144 -6.407 1.344 21.817 1.00 8.40 C ATOM 143 CA LYS A 145 -9.768 1.185 20.043 1.00 3.40 C ATOM 144 CA ASP A 146 -10.783 1.583 16.486 1.00 10.90 C ATOM 145 CA ASP A 147 -12.839 4.820 15.920 1.00 15.30 C ATOM 146 CA THR A 149 -16.179 -0.143 15.627 1.00 15.70 C ATOM 147 CA GLY A 150 -14.701 0.400 19.085 1.00 0.90 C ATOM 148 CA GLU A 151 -12.703 -2.782 18.615 1.00 17.60 C ATOM 149 CA GLU A 152 -9.301 -3.251 20.154 1.00 23.20 C ATOM 150 CA LEU A 153 -6.347 -2.294 17.940 1.00 22.30 C ATOM 151 CA THR A 154 -3.422 -4.770 17.528 1.00 29.40 C ATOM 152 CA THR A 155 0.169 -4.622 16.279 1.00 23.00 C ATOM 153 CA ARG A 156 1.257 -6.395 13.120 1.00 10.80 C ATOM 154 CA LYS A 157 3.496 -9.396 13.597 1.00 49.20 C ATOM 155 CA ASP A 158 6.006 -8.117 10.984 1.00 15.90 C ATOM 156 CA ASP A 159 6.306 -4.642 12.590 1.00 20.10 C ATOM 157 CA GLN A 160 9.450 -5.203 14.603 1.00 40.30 C ATOM 158 CA GLU A 161 12.687 -3.365 13.946 1.00 35.40 C ATOM 159 CA GLU A 162 14.526 -6.239 12.215 1.00 22.40 C ATOM 160 CA THR A 163 11.698 -7.294 9.866 1.00 12.60 C ATOM 161 CA VAL A 164 11.247 -3.582 8.892 1.00 6.60 C ATOM 162 CA ARG A 165 15.011 -3.411 8.050 1.00 22.80 C ATOM 163 CA LYS A 166 14.677 -6.418 5.854 1.00 5.00 C ATOM 164 CA ARG A 167 11.622 -4.909 4.191 1.00 0.40 C ATOM 165 CA LEU A 168 13.585 -1.663 3.457 1.00 16.40 C ATOM 166 CA VAL A 169 16.392 -3.543 1.637 1.00 16.10 C ATOM 167 CA GLU A 170 13.831 -5.508 -0.499 1.00 10.20 C ATOM 168 CA TYR A 171 12.100 -2.188 -1.222 1.00 10.20 C ATOM 169 CA HIS A 172 15.357 -0.620 -2.509 1.00 26.00 C ATOM 170 CA GLN A 173 16.281 -3.660 -4.532 1.00 19.00 C ATOM 171 CA MET A 174 12.921 -4.538 -6.131 1.00 2.30 C ATOM 172 CA THR A 175 10.375 -1.795 -5.711 1.00 12.70 C ATOM 173 CA ALA A 176 12.340 1.423 -5.921 1.00 4.40 C ATOM 174 CA PRO A 177 12.864 0.729 -9.687 1.00 0.40 C ATOM 175 CA LEU A 178 9.139 1.348 -10.229 1.00 3.90 C ATOM 176 CA ILE A 179 9.818 5.121 -9.710 1.00 25.40 C ATOM 177 CA GLY A 180 11.815 5.180 -12.993 1.00 14.40 C ATOM 178 CA TYR A 181 9.362 2.738 -14.671 1.00 28.60 C ATOM 179 CA TYR A 182 6.287 4.946 -14.142 1.00 16.60 C ATOM 180 CA SER A 183 8.185 8.185 -14.555 1.00 18.20 C ATOM 181 CA LYS A 184 8.921 6.837 -18.079 1.00 26.80 C ATOM 182 CA GLU A 185 5.213 5.994 -18.400 1.00 20.90 C ATOM 183 CA ALA A 186 4.317 9.630 -17.495 1.00 15.30 C ATOM 184 CA GLU A 187 6.812 10.990 -20.048 1.00 37.70 C ATOM 185 CA ALA A 188 5.102 8.976 -22.734 1.00 45.20 C ATOM 186 CA GLY A 189 1.653 10.400 -21.866 1.00 34.30 C ATOM 187 CA ASN A 190 0.314 7.038 -20.435 1.00 48.10 C ATOM 188 CA THR A 191 -0.321 8.276 -16.811 1.00 37.10 C ATOM 189 CA LYS A 192 0.238 11.358 -14.560 1.00 32.60 C ATOM 190 CA TYR A 193 3.111 10.947 -11.900 1.00 24.90 C ATOM 191 CA ALA A 194 3.092 13.193 -8.727 1.00 11.70 C ATOM 192 CA LYS A 195 5.610 13.062 -5.875 1.00 20.50 C ATOM 193 CA VAL A 196 4.382 14.128 -2.334 1.00 10.80 C ATOM 194 CA ASP A 197 6.400 14.880 0.763 1.00 12.50 C ATOM 195 CA GLY A 198 5.479 12.052 3.106 1.00 0.40 C ATOM 196 CA THR A 199 7.290 13.767 6.125 1.00 26.50 C ATOM 197 CA LYS A 200 4.523 16.408 6.420 1.00 5.40 C ATOM 198 CA PRO A 201 1.875 15.878 9.019 1.00 14.90 C ATOM 199 CA VAL A 202 -0.953 13.466 7.992 1.00 0.40 C ATOM 200 CA ALA A 203 -3.477 16.346 7.395 1.00 22.10 C ATOM 201 CA GLU A 204 -0.968 18.283 5.375 1.00 28.80 C ATOM 202 CA VAL A 205 -0.166 15.270 3.164 1.00 21.10 C ATOM 203 CA ARG A 206 -3.967 14.896 2.858 1.00 3.70 C ATOM 204 CA ALA A 207 -4.252 18.501 1.608 1.00 21.40 C ATOM 205 CA ASP A 208 -1.429 18.102 -1.066 1.00 28.80 C ATOM 206 CA LEU A 209 -3.269 15.107 -2.375 1.00 4.40 C ATOM 207 CA GLU A 210 -6.554 17.064 -2.763 1.00 26.50 C ATOM 208 CA LYS A 211 -4.607 19.597 -4.879 1.00 52.40 C ATOM 209 CA ILE A 212 -3.458 16.829 -7.187 1.00 40.00 C ATOM 210 CA LEU A 213 -6.829 14.945 -7.436 1.00 48.50 C ATOM 211 CA GLY A 214 -9.714 17.526 -7.250 1.00 87.20 C ENDMDL MODEL 6 ATOM 1 CA MET A 1 -10.265 7.002 -11.493 1.00 40.90 C ATOM 2 CA ARG A 2 -7.340 4.620 -10.906 1.00 31.40 C ATOM 3 CA ILE A 3 -4.271 5.250 -8.714 1.00 8.40 C ATOM 4 CA ILE A 4 -1.184 3.344 -7.560 1.00 24.50 C ATOM 5 CA LEU A 5 0.606 4.364 -4.359 1.00 9.80 C ATOM 6 CA LEU A 6 4.359 3.934 -4.457 1.00 3.30 C ATOM 7 CA GLY A 7 6.803 4.401 -1.533 1.00 10.80 C ATOM 8 CA ALA A 8 8.958 2.826 1.136 1.00 6.90 C ATOM 9 CA ALA A 11 5.769 5.978 3.751 1.00 7.10 C ATOM 10 CA GLY A 12 2.125 6.730 4.676 1.00 4.90 C ATOM 11 CA LYS A 13 0.389 4.988 1.752 1.00 19.60 C ATOM 12 CA GLY A 14 -2.480 3.180 3.551 1.00 2.70 C ATOM 13 CA THR A 15 -3.000 6.182 5.875 1.00 0.80 C ATOM 14 CA GLN A 16 -3.684 8.274 2.799 1.00 6.60 C ATOM 15 CA ALA A 17 -5.488 5.596 0.841 1.00 19.00 C ATOM 16 CA GLN A 18 -8.427 5.734 3.310 1.00 16.50 C ATOM 17 CA PHE A 19 -8.973 9.404 2.617 1.00 24.20 C ATOM 18 CA ILE A 20 -8.856 8.882 -1.246 1.00 22.20 C ATOM 19 CA MET A 21 -11.457 6.129 -0.860 1.00 20.40 C ATOM 20 CA GLU A 22 -14.075 7.887 1.286 1.00 32.80 C ATOM 21 CA LYS A 23 -13.674 11.060 -0.672 1.00 38.80 C ATOM 22 CA TYR A 24 -13.504 9.757 -4.223 1.00 28.40 C ATOM 23 CA GLY A 25 -15.609 6.644 -3.903 1.00 28.70 C ATOM 24 CA ILE A 26 -13.111 4.225 -5.582 1.00 14.50 C ATOM 25 CA PRO A 27 -12.212 0.915 -3.753 1.00 20.70 C ATOM 26 CA GLN A 28 -8.765 0.381 -2.116 1.00 20.90 C ATOM 27 CA ILE A 29 -7.089 -2.825 -3.346 1.00 19.20 C ATOM 28 CA SER A 30 -4.307 -3.388 -0.841 1.00 10.00 C ATOM 29 CA THR A 31 -2.237 -6.552 -1.389 1.00 10.20 C ATOM 30 CA GLY A 32 -0.983 -6.537 2.199 1.00 4.60 C ATOM 31 CA ASP A 33 -4.466 -6.326 3.673 1.00 23.60 C ATOM 32 CA MET A 34 -5.512 -9.111 1.237 1.00 9.00 C ATOM 33 CA LEU A 35 -2.517 -11.292 2.174 1.00 17.80 C ATOM 34 CA ARG A 36 -2.967 -10.792 5.884 1.00 19.40 C ATOM 35 CA ALA A 37 -6.664 -11.623 5.701 1.00 15.50 C ATOM 36 CA ALA A 38 -6.184 -14.764 3.523 1.00 12.30 C ATOM 37 CA VAL A 39 -3.565 -15.936 5.983 1.00 14.30 C ATOM 38 CA LYS A 40 -5.814 -15.475 9.035 1.00 36.10 C ATOM 39 CA SER A 41 -8.982 -16.895 7.462 1.00 34.00 C ATOM 40 CA GLY A 42 -6.669 -19.562 6.005 1.00 17.40 C ATOM 41 CA SER A 43 -7.883 -18.811 2.449 1.00 17.00 C ATOM 42 CA GLU A 44 -6.559 -21.265 -0.114 1.00 31.80 C ATOM 43 CA LEU A 45 -5.321 -18.426 -2.309 1.00 24.10 C ATOM 44 CA GLY A 46 -3.004 -16.516 -0.026 1.00 19.60 C ATOM 45 CA LYS A 47 -2.478 -18.604 3.153 1.00 24.40 C ATOM 46 CA GLN A 48 0.998 -19.645 1.863 1.00 23.50 C ATOM 47 CA ALA A 49 2.191 -16.087 2.377 1.00 22.90 C ATOM 48 CA LYS A 50 2.462 -16.325 6.199 1.00 20.40 C ATOM 49 CA ASP A 51 6.111 -17.215 6.414 1.00 35.90 C ATOM 50 CA ILE A 52 7.289 -14.876 3.712 1.00 32.10 C ATOM 51 CA MET A 53 5.497 -11.875 5.227 1.00 24.20 C ATOM 52 CA ASP A 54 6.964 -12.824 8.626 1.00 31.80 C ATOM 53 CA ALA A 55 10.511 -12.916 7.126 1.00 17.50 C ATOM 54 CA GLY A 56 10.164 -9.410 5.711 1.00 10.60 C ATOM 55 CA LYS A 57 10.487 -10.741 2.197 1.00 9.80 C ATOM 56 CA LEU A 58 8.075 -10.150 -0.632 1.00 12.40 C ATOM 57 CA VAL A 59 5.645 -12.775 -1.754 1.00 18.90 C ATOM 58 CA THR A 60 5.897 -14.442 -5.194 1.00 19.60 C ATOM 59 CA ASP A 61 4.661 -12.400 -8.061 1.00 22.40 C ATOM 60 CA GLU A 62 2.162 -14.901 -9.573 1.00 35.10 C ATOM 61 CA LEU A 63 0.505 -15.404 -6.163 1.00 20.50 C ATOM 62 CA VAL A 64 0.002 -11.668 -5.690 1.00 8.80 C ATOM 63 CA ILE A 65 -1.003 -11.158 -9.372 1.00 15.60 C ATOM 64 CA ALA A 66 -3.763 -13.733 -9.072 1.00 13.10 C ATOM 65 CA LEU A 67 -4.968 -12.042 -5.840 1.00 8.00 C ATOM 66 CA VAL A 68 -5.139 -8.716 -7.584 1.00 6.20 C ATOM 67 CA LYS A 69 -6.808 -10.118 -10.772 1.00 27.20 C ATOM 68 CA GLU A 70 -9.528 -11.721 -8.704 1.00 36.60 C ATOM 69 CA ARG A 71 -10.205 -8.498 -6.755 1.00 23.90 C ATOM 70 CA ILE A 72 -10.356 -6.369 -9.916 1.00 24.00 C ATOM 71 CA ALA A 73 -13.116 -8.507 -11.420 1.00 54.00 C ATOM 72 CA GLN A 74 -15.378 -7.296 -8.533 1.00 46.10 C ATOM 73 CA GLU A 75 -18.046 -4.933 -9.887 1.00 70.10 C ATOM 74 CA ASP A 76 -17.232 -2.094 -7.469 1.00 43.40 C ATOM 75 CA CYS A 77 -13.885 -1.528 -9.255 1.00 18.30 C ATOM 76 CA ARG A 78 -15.577 -0.758 -12.595 1.00 59.60 C ATOM 77 CA ASN A 79 -15.118 2.942 -11.807 1.00 69.50 C ATOM 78 CA GLY A 80 -11.545 2.870 -10.730 1.00 22.90 C ATOM 79 CA PHE A 81 -9.676 1.577 -7.830 1.00 26.40 C ATOM 80 CA LEU A 82 -6.734 2.511 -5.718 1.00 1.40 C ATOM 81 CA LEU A 83 -3.898 0.074 -5.822 1.00 8.40 C ATOM 82 CA ASP A 84 -1.924 0.114 -2.608 1.00 0.40 C ATOM 83 CA GLY A 85 1.126 -2.091 -2.433 1.00 16.20 C ATOM 84 CA PHE A 86 0.960 -3.458 -5.995 1.00 5.30 C ATOM 85 CA PRO A 87 2.855 -3.319 -8.229 1.00 0.40 C ATOM 86 CA ARG A 88 5.739 -4.045 -5.900 1.00 0.40 C ATOM 87 CA THR A 89 8.078 -5.385 -8.707 1.00 3.00 C ATOM 88 CA ILE A 90 8.759 -4.741 -12.441 1.00 20.90 C ATOM 89 CA PRO A 91 7.081 -8.205 -13.259 1.00 13.50 C ATOM 90 CA GLN A 92 3.913 -7.077 -11.448 1.00 11.40 C ATOM 91 CA ALA A 93 3.890 -3.745 -13.220 1.00 23.50 C ATOM 92 CA ASP A 94 4.338 -5.568 -16.511 1.00 25.80 C ATOM 93 CA ALA A 95 1.488 -7.923 -15.721 1.00 19.40 C ATOM 94 CA MET A 96 -0.771 -4.887 -15.399 1.00 33.90 C ATOM 95 CA LYS A 97 0.428 -3.746 -18.872 1.00 51.00 C ATOM 96 CA GLU A 98 -0.615 -6.886 -20.746 1.00 54.70 C ATOM 97 CA ALA A 99 -3.801 -7.484 -18.657 1.00 32.50 C ATOM 98 CA GLY A 100 -5.077 -4.011 -19.961 1.00 39.60 C ATOM 99 CA ILE A 101 -5.276 -2.081 -16.625 1.00 36.10 C ATOM 100 CA ASN A 102 -3.922 1.446 -17.130 1.00 51.10 C ATOM 101 CA VAL A 103 -3.818 4.224 -14.422 1.00 14.90 C ATOM 102 CA ASP A 104 -4.416 7.942 -14.401 1.00 38.20 C ATOM 103 CA TYR A 105 -2.232 8.708 -11.352 1.00 18.50 C ATOM 104 CA VAL A 106 0.851 7.335 -9.844 1.00 7.40 C ATOM 105 CA LEU A 107 1.486 8.980 -6.376 1.00 8.50 C ATOM 106 CA GLU A 108 4.980 8.520 -4.776 1.00 7.60 C ATOM 107 CA PHE A 109 5.133 9.177 -1.000 1.00 8.10 C ATOM 108 CA ASP A 110 8.690 10.410 -0.342 1.00 8.70 C ATOM 109 CA VAL A 111 9.971 9.733 3.101 1.00 3.40 C ATOM 110 CA PRO A 112 13.588 9.353 4.294 1.00 10.50 C ATOM 111 CA ASP A 113 14.756 5.885 5.467 1.00 17.80 C ATOM 112 CA GLU A 114 15.733 7.186 8.862 1.00 36.60 C ATOM 113 CA LEU A 115 12.098 7.780 9.737 1.00 18.50 C ATOM 114 CA ILE A 116 10.858 4.240 8.869 1.00 12.90 C ATOM 115 CA VAL A 117 11.632 2.058 12.002 1.00 1.70 C ATOM 116 CA ASP A 118 9.894 4.396 14.521 1.00 27.70 C ATOM 117 CA ARG A 119 6.966 4.897 12.186 1.00 0.50 C ATOM 118 CA ILE A 120 6.459 1.199 11.947 1.00 7.80 C ATOM 119 CA VAL A 121 7.061 0.292 15.619 1.00 18.40 C ATOM 120 CA GLY A 122 4.276 2.682 16.802 1.00 22.90 C ATOM 121 CA ARG A 123 1.764 1.433 14.249 1.00 19.20 C ATOM 122 CA ARG A 124 -1.473 -0.106 15.399 1.00 13.20 C ATOM 123 CA VAL A 125 -4.085 -1.563 13.007 1.00 8.60 C ATOM 124 CA HIS A 126 -7.849 -2.053 13.037 1.00 18.80 C ATOM 125 CA ALA A 127 -7.231 -5.499 11.519 1.00 15.00 C ATOM 126 CA PRO A 128 -10.903 -5.952 10.251 1.00 9.00 C ATOM 127 CA SER A 129 -10.738 -2.829 8.071 1.00 24.00 C ATOM 128 CA GLY A 130 -6.973 -2.284 7.741 1.00 26.40 C ATOM 129 CA ARG A 131 -7.276 1.211 9.310 1.00 3.90 C ATOM 130 CA VAL A 132 -3.954 2.434 10.622 1.00 20.80 C ATOM 131 CA TYR A 133 -2.885 4.679 13.527 1.00 8.90 C ATOM 132 CA HIS A 134 0.393 5.478 15.280 1.00 8.70 C ATOM 133 CA VAL A 135 0.545 5.832 19.158 1.00 7.20 C ATOM 134 CA LYS A 136 2.639 8.963 18.932 1.00 12.60 C ATOM 135 CA PHE A 137 2.171 10.617 15.431 1.00 8.00 C ATOM 136 CA ASN A 138 -1.379 9.758 14.431 1.00 17.80 C ATOM 137 CA PRO A 139 -3.221 8.469 17.573 1.00 21.30 C ATOM 138 CA PRO A 140 -6.779 7.173 17.822 1.00 31.90 C ATOM 139 CA LYS A 141 -9.404 9.164 19.565 1.00 25.60 C ATOM 140 CA VAL A 142 -9.558 6.837 22.539 1.00 18.00 C ATOM 141 CA GLU A 143 -6.317 4.992 23.151 1.00 17.60 C ATOM 142 CA GLY A 144 -6.074 1.511 21.636 1.00 8.40 C ATOM 143 CA LYS A 145 -9.599 1.584 20.048 1.00 3.40 C ATOM 144 CA ASP A 146 -10.620 2.225 16.428 1.00 10.90 C ATOM 145 CA ASP A 147 -12.213 5.643 15.833 1.00 15.30 C ATOM 146 CA THR A 149 -15.965 1.090 15.374 1.00 15.70 C ATOM 147 CA GLY A 150 -14.560 1.579 18.864 1.00 0.90 C ATOM 148 CA GLU A 151 -12.958 -1.901 18.425 1.00 17.60 C ATOM 149 CA GLU A 152 -9.614 -2.939 19.910 1.00 23.20 C ATOM 150 CA LEU A 153 -6.490 -2.118 17.808 1.00 22.30 C ATOM 151 CA THR A 154 -3.682 -4.649 17.316 1.00 29.40 C ATOM 152 CA THR A 155 -0.027 -4.838 16.270 1.00 23.00 C ATOM 153 CA ARG A 156 1.000 -6.486 12.973 1.00 10.80 C ATOM 154 CA LYS A 157 3.104 -9.655 13.331 1.00 49.20 C ATOM 155 CA ASP A 158 5.772 -8.378 10.997 1.00 15.90 C ATOM 156 CA ASP A 159 6.184 -4.948 12.683 1.00 20.10 C ATOM 157 CA GLN A 160 9.516 -4.935 14.455 1.00 40.30 C ATOM 158 CA GLU A 161 12.878 -3.183 13.823 1.00 35.40 C ATOM 159 CA GLU A 162 14.614 -6.190 12.257 1.00 22.40 C ATOM 160 CA THR A 163 11.739 -7.364 9.981 1.00 12.60 C ATOM 161 CA VAL A 164 11.312 -3.639 8.903 1.00 6.60 C ATOM 162 CA ARG A 165 15.029 -3.487 8.066 1.00 22.80 C ATOM 163 CA LYS A 166 14.724 -6.607 5.909 1.00 5.00 C ATOM 164 CA ARG A 167 11.674 -4.924 4.256 1.00 0.40 C ATOM 165 CA LEU A 168 13.587 -1.772 3.434 1.00 16.40 C ATOM 166 CA VAL A 169 16.451 -3.657 1.782 1.00 16.10 C ATOM 167 CA GLU A 170 13.881 -5.531 -0.429 1.00 10.20 C ATOM 168 CA TYR A 171 12.244 -2.222 -1.215 1.00 10.20 C ATOM 169 CA HIS A 172 15.558 -0.787 -2.349 1.00 26.00 C ATOM 170 CA GLN A 173 16.479 -3.704 -4.630 1.00 19.00 C ATOM 171 CA MET A 174 13.071 -4.711 -5.957 1.00 2.30 C ATOM 172 CA THR A 175 10.497 -1.921 -5.589 1.00 12.70 C ATOM 173 CA ALA A 176 12.638 1.216 -6.050 1.00 4.40 C ATOM 174 CA PRO A 177 12.988 0.693 -9.958 1.00 0.40 C ATOM 175 CA LEU A 178 9.248 1.268 -10.283 1.00 3.90 C ATOM 176 CA ILE A 179 9.752 5.076 -9.816 1.00 25.40 C ATOM 177 CA GLY A 180 11.731 5.144 -13.075 1.00 14.40 C ATOM 178 CA TYR A 181 9.168 2.801 -14.650 1.00 28.60 C ATOM 179 CA TYR A 182 6.205 5.199 -14.086 1.00 16.60 C ATOM 180 CA SER A 183 8.208 8.366 -14.723 1.00 18.20 C ATOM 181 CA LYS A 184 8.800 6.758 -18.137 1.00 26.80 C ATOM 182 CA GLU A 185 5.031 6.155 -18.510 1.00 20.90 C ATOM 183 CA ALA A 186 4.126 9.722 -17.444 1.00 15.30 C ATOM 184 CA GLU A 187 6.788 10.879 -19.961 1.00 37.70 C ATOM 185 CA ALA A 188 5.099 8.914 -22.681 1.00 45.20 C ATOM 186 CA GLY A 189 1.686 10.279 -21.477 1.00 34.30 C ATOM 187 CA ASN A 190 0.045 7.029 -20.170 1.00 48.10 C ATOM 188 CA THR A 191 -0.253 8.180 -16.507 1.00 37.10 C ATOM 189 CA LYS A 192 0.243 11.315 -14.399 1.00 32.60 C ATOM 190 CA TYR A 193 3.109 11.091 -11.900 1.00 24.90 C ATOM 191 CA ALA A 194 3.401 13.125 -8.725 1.00 11.70 C ATOM 192 CA LYS A 195 5.585 12.900 -5.639 1.00 20.50 C ATOM 193 CA VAL A 196 4.426 14.062 -2.190 1.00 10.80 C ATOM 194 CA ASP A 197 6.572 14.894 0.814 1.00 12.50 C ATOM 195 CA GLY A 198 5.476 12.104 3.123 1.00 0.40 C ATOM 196 CA THR A 199 7.096 13.878 6.220 1.00 26.50 C ATOM 197 CA LYS A 200 4.377 16.529 6.460 1.00 5.40 C ATOM 198 CA PRO A 201 1.489 16.159 8.921 1.00 14.90 C ATOM 199 CA VAL A 202 -1.094 13.606 7.865 1.00 0.40 C ATOM 200 CA ALA A 203 -3.663 16.359 7.165 1.00 22.10 C ATOM 201 CA GLU A 204 -1.168 18.359 5.158 1.00 28.80 C ATOM 202 CA VAL A 205 -0.286 15.336 3.004 1.00 21.10 C ATOM 203 CA ARG A 206 -4.097 14.862 2.676 1.00 3.70 C ATOM 204 CA ALA A 207 -4.269 18.448 1.364 1.00 21.40 C ATOM 205 CA ASP A 208 -1.441 18.040 -1.185 1.00 28.80 C ATOM 206 CA LEU A 209 -3.072 14.873 -2.327 1.00 4.40 C ATOM 207 CA GLU A 210 -6.440 16.489 -2.618 1.00 26.50 C ATOM 208 CA LYS A 211 -4.624 19.175 -4.749 1.00 52.40 C ATOM 209 CA ILE A 212 -3.289 16.619 -7.202 1.00 40.00 C ATOM 210 CA LEU A 213 -6.584 14.814 -7.792 1.00 48.50 C ATOM 211 CA GLY A 214 -9.720 17.084 -8.077 1.00 87.20 C ENDMDL MODEL 7 ATOM 1 CA MET A 1 -9.808 7.138 -11.933 1.00 40.90 C ATOM 2 CA ARG A 2 -7.309 4.428 -11.186 1.00 31.40 C ATOM 3 CA ILE A 3 -4.398 5.269 -8.840 1.00 8.40 C ATOM 4 CA ILE A 4 -1.158 3.656 -7.702 1.00 24.50 C ATOM 5 CA LEU A 5 0.366 4.480 -4.352 1.00 9.80 C ATOM 6 CA LEU A 6 4.157 3.873 -4.730 1.00 3.30 C ATOM 7 CA GLY A 7 6.463 4.183 -1.679 1.00 10.80 C ATOM 8 CA ALA A 8 8.625 2.703 1.113 1.00 6.90 C ATOM 9 CA ALA A 11 5.658 6.207 4.005 1.00 7.10 C ATOM 10 CA GLY A 12 1.961 6.676 4.702 1.00 4.90 C ATOM 11 CA LYS A 13 0.170 5.068 1.729 1.00 19.60 C ATOM 12 CA GLY A 14 -2.420 3.156 3.779 1.00 2.70 C ATOM 13 CA THR A 15 -3.228 6.139 5.942 1.00 0.80 C ATOM 14 CA GLN A 16 -4.020 8.332 2.885 1.00 6.60 C ATOM 15 CA ALA A 17 -5.796 5.609 0.893 1.00 19.00 C ATOM 16 CA GLN A 18 -8.495 5.558 3.594 1.00 16.50 C ATOM 17 CA PHE A 19 -9.123 9.283 2.853 1.00 24.20 C ATOM 18 CA ILE A 20 -8.944 8.889 -0.894 1.00 22.20 C ATOM 19 CA MET A 21 -11.432 6.100 -0.622 1.00 20.40 C ATOM 20 CA GLU A 22 -13.809 8.014 1.656 1.00 32.80 C ATOM 21 CA LYS A 23 -13.557 11.198 -0.413 1.00 38.80 C ATOM 22 CA TYR A 24 -13.603 9.905 -3.977 1.00 28.40 C ATOM 23 CA GLY A 25 -15.513 6.695 -3.383 1.00 28.70 C ATOM 24 CA ILE A 26 -13.149 4.509 -5.438 1.00 14.50 C ATOM 25 CA PRO A 27 -12.516 1.114 -3.761 1.00 20.70 C ATOM 26 CA GLN A 28 -9.170 0.511 -1.964 1.00 20.90 C ATOM 27 CA ILE A 29 -7.351 -2.634 -3.121 1.00 19.20 C ATOM 28 CA SER A 30 -4.238 -3.508 -0.929 1.00 10.00 C ATOM 29 CA THR A 31 -2.235 -6.705 -1.292 1.00 10.20 C ATOM 30 CA GLY A 32 -0.805 -6.933 2.218 1.00 4.60 C ATOM 31 CA ASP A 33 -4.330 -6.674 3.599 1.00 23.60 C ATOM 32 CA MET A 34 -5.421 -9.335 1.192 1.00 9.00 C ATOM 33 CA LEU A 35 -2.565 -11.711 2.009 1.00 17.80 C ATOM 34 CA ARG A 36 -2.959 -11.329 5.827 1.00 19.40 C ATOM 35 CA ALA A 37 -6.606 -12.265 5.403 1.00 15.50 C ATOM 36 CA ALA A 38 -5.848 -15.283 3.268 1.00 12.30 C ATOM 37 CA VAL A 39 -3.463 -16.797 5.851 1.00 14.30 C ATOM 38 CA LYS A 40 -5.704 -15.998 8.783 1.00 36.10 C ATOM 39 CA SER A 41 -8.815 -17.527 7.103 1.00 34.00 C ATOM 40 CA GLY A 42 -6.666 -20.269 5.611 1.00 17.40 C ATOM 41 CA SER A 43 -7.319 -19.393 1.947 1.00 17.00 C ATOM 42 CA GLU A 44 -5.947 -21.621 -0.879 1.00 31.80 C ATOM 43 CA LEU A 45 -4.977 -18.449 -2.684 1.00 24.10 C ATOM 44 CA GLY A 46 -2.497 -16.421 -0.671 1.00 19.60 C ATOM 45 CA LYS A 47 -2.320 -18.730 2.394 1.00 24.40 C ATOM 46 CA GLN A 48 1.292 -19.477 1.359 1.00 23.50 C ATOM 47 CA ALA A 49 2.350 -15.864 2.028 1.00 22.90 C ATOM 48 CA LYS A 50 2.605 -16.465 5.787 1.00 20.40 C ATOM 49 CA ASP A 51 6.284 -17.352 6.076 1.00 35.90 C ATOM 50 CA ILE A 52 7.619 -14.967 3.467 1.00 32.10 C ATOM 51 CA MET A 53 5.711 -12.083 5.064 1.00 24.20 C ATOM 52 CA ASP A 54 7.146 -13.007 8.396 1.00 31.80 C ATOM 53 CA ALA A 55 10.659 -13.143 6.996 1.00 17.50 C ATOM 54 CA GLY A 56 10.086 -9.615 5.709 1.00 10.60 C ATOM 55 CA LYS A 57 10.586 -10.882 2.138 1.00 9.80 C ATOM 56 CA LEU A 58 8.377 -9.981 -0.768 1.00 12.40 C ATOM 57 CA VAL A 59 5.918 -12.716 -1.914 1.00 18.90 C ATOM 58 CA THR A 60 6.144 -14.267 -5.403 1.00 19.60 C ATOM 59 CA ASP A 61 5.024 -12.214 -8.332 1.00 22.40 C ATOM 60 CA GLU A 62 2.861 -14.950 -9.680 1.00 35.10 C ATOM 61 CA LEU A 63 0.758 -15.248 -6.523 1.00 20.50 C ATOM 62 CA VAL A 64 0.279 -11.546 -5.940 1.00 8.80 C ATOM 63 CA ILE A 65 -0.592 -11.088 -9.607 1.00 15.60 C ATOM 64 CA ALA A 66 -3.508 -13.643 -9.258 1.00 13.10 C ATOM 65 CA LEU A 67 -4.967 -12.050 -6.153 1.00 8.00 C ATOM 66 CA VAL A 68 -5.212 -8.752 -7.987 1.00 6.20 C ATOM 67 CA LYS A 69 -6.901 -9.995 -11.176 1.00 27.20 C ATOM 68 CA GLU A 70 -9.227 -11.964 -9.006 1.00 36.60 C ATOM 69 CA ARG A 71 -10.171 -8.753 -7.184 1.00 23.90 C ATOM 70 CA ILE A 72 -10.351 -6.617 -10.304 1.00 24.00 C ATOM 71 CA ALA A 73 -13.638 -8.127 -11.476 1.00 54.00 C ATOM 72 CA GLN A 74 -15.546 -8.425 -8.176 1.00 46.10 C ATOM 73 CA GLU A 75 -18.237 -5.789 -8.909 1.00 70.10 C ATOM 74 CA ASP A 76 -16.432 -2.526 -8.020 1.00 43.40 C ATOM 75 CA CYS A 77 -13.410 -1.989 -10.342 1.00 18.30 C ATOM 76 CA ARG A 78 -15.716 -0.048 -12.773 1.00 59.60 C ATOM 77 CA ASN A 79 -15.834 3.178 -10.672 1.00 69.50 C ATOM 78 CA GLY A 80 -12.110 2.440 -10.795 1.00 22.90 C ATOM 79 CA PHE A 81 -9.827 1.625 -7.940 1.00 26.40 C ATOM 80 CA LEU A 82 -6.780 2.369 -5.750 1.00 1.40 C ATOM 81 CA LEU A 83 -3.705 0.168 -5.617 1.00 8.40 C ATOM 82 CA ASP A 84 -2.346 0.340 -2.117 1.00 0.40 C ATOM 83 CA GLY A 85 0.778 -1.813 -2.333 1.00 16.20 C ATOM 84 CA PHE A 86 0.835 -2.906 -5.975 1.00 5.30 C ATOM 85 CA PRO A 87 2.744 -3.168 -8.233 1.00 0.40 C ATOM 86 CA ARG A 88 5.748 -3.956 -6.074 1.00 0.40 C ATOM 87 CA THR A 89 8.224 -5.270 -8.665 1.00 3.00 C ATOM 88 CA ILE A 90 8.815 -4.481 -12.388 1.00 20.90 C ATOM 89 CA PRO A 91 7.390 -7.920 -13.323 1.00 13.50 C ATOM 90 CA GLN A 92 4.355 -6.915 -11.345 1.00 11.40 C ATOM 91 CA ALA A 93 4.479 -3.665 -13.343 1.00 23.50 C ATOM 92 CA ASP A 94 4.546 -5.608 -16.578 1.00 25.80 C ATOM 93 CA ALA A 95 1.586 -7.901 -15.864 1.00 19.40 C ATOM 94 CA MET A 96 -0.603 -4.787 -15.707 1.00 33.90 C ATOM 95 CA LYS A 97 0.181 -3.991 -19.397 1.00 51.00 C ATOM 96 CA GLU A 98 -0.162 -7.634 -20.392 1.00 54.70 C ATOM 97 CA ALA A 99 -3.623 -7.761 -18.859 1.00 32.50 C ATOM 98 CA GLY A 100 -4.640 -4.242 -19.922 1.00 39.60 C ATOM 99 CA ILE A 101 -4.978 -2.358 -16.636 1.00 36.10 C ATOM 100 CA ASN A 102 -4.120 1.296 -17.207 1.00 51.10 C ATOM 101 CA VAL A 103 -4.013 4.071 -14.571 1.00 14.90 C ATOM 102 CA ASP A 104 -4.557 7.787 -14.164 1.00 38.20 C ATOM 103 CA TYR A 105 -2.218 8.853 -11.341 1.00 18.50 C ATOM 104 CA VAL A 106 0.977 7.487 -9.738 1.00 7.40 C ATOM 105 CA LEU A 107 1.723 9.022 -6.397 1.00 8.50 C ATOM 106 CA GLU A 108 5.136 8.516 -4.878 1.00 7.60 C ATOM 107 CA PHE A 109 5.314 9.293 -1.186 1.00 8.10 C ATOM 108 CA ASP A 110 8.934 10.178 -0.357 1.00 8.70 C ATOM 109 CA VAL A 111 9.878 9.707 3.295 1.00 3.40 C ATOM 110 CA PRO A 112 13.582 9.398 4.496 1.00 10.50 C ATOM 111 CA ASP A 113 14.790 6.011 5.523 1.00 17.80 C ATOM 112 CA GLU A 114 15.847 6.988 9.065 1.00 36.60 C ATOM 113 CA LEU A 115 12.185 7.659 9.661 1.00 18.50 C ATOM 114 CA ILE A 116 10.683 4.192 9.031 1.00 12.90 C ATOM 115 CA VAL A 117 11.484 2.090 12.131 1.00 1.70 C ATOM 116 CA ASP A 118 9.664 4.350 14.638 1.00 27.70 C ATOM 117 CA ARG A 119 6.724 4.766 12.319 1.00 0.50 C ATOM 118 CA ILE A 120 6.238 0.972 12.068 1.00 7.80 C ATOM 119 CA VAL A 121 6.730 0.102 15.787 1.00 18.40 C ATOM 120 CA GLY A 122 4.029 2.551 16.816 1.00 22.90 C ATOM 121 CA ARG A 123 1.591 1.098 14.330 1.00 19.20 C ATOM 122 CA ARG A 124 -1.774 -0.179 15.544 1.00 13.20 C ATOM 123 CA VAL A 125 -4.396 -1.294 13.007 1.00 8.60 C ATOM 124 CA HIS A 126 -8.016 -2.353 12.787 1.00 18.80 C ATOM 125 CA ALA A 127 -7.869 -5.390 10.500 1.00 15.00 C ATOM 126 CA PRO A 128 -11.626 -5.451 9.962 1.00 9.00 C ATOM 127 CA SER A 129 -11.401 -2.239 7.825 1.00 24.00 C ATOM 128 CA GLY A 130 -7.718 -1.503 7.449 1.00 26.40 C ATOM 129 CA ARG A 131 -7.666 1.645 9.568 1.00 3.90 C ATOM 130 CA VAL A 132 -4.195 2.434 10.839 1.00 20.80 C ATOM 131 CA TYR A 133 -3.167 4.595 13.705 1.00 8.90 C ATOM 132 CA HIS A 134 -0.052 5.442 15.501 1.00 8.70 C ATOM 133 CA VAL A 135 0.137 5.438 19.288 1.00 7.20 C ATOM 134 CA LYS A 136 2.187 8.677 19.069 1.00 12.60 C ATOM 135 CA PHE A 137 1.905 10.323 15.593 1.00 8.00 C ATOM 136 CA ASN A 138 -1.769 9.690 14.919 1.00 17.80 C ATOM 137 CA PRO A 139 -3.260 8.067 18.056 1.00 21.30 C ATOM 138 CA PRO A 140 -6.944 7.013 18.072 1.00 31.90 C ATOM 139 CA LYS A 141 -9.505 9.238 19.904 1.00 25.60 C ATOM 140 CA VAL A 142 -9.828 6.595 22.657 1.00 18.00 C ATOM 141 CA GLU A 143 -6.611 4.662 23.533 1.00 17.60 C ATOM 142 CA GLY A 144 -6.244 1.173 22.141 1.00 8.40 C ATOM 143 CA LYS A 145 -9.641 1.438 20.390 1.00 3.40 C ATOM 144 CA ASP A 146 -10.882 2.062 16.842 1.00 10.90 C ATOM 145 CA ASP A 147 -12.861 5.274 16.290 1.00 15.30 C ATOM 146 CA THR A 149 -16.549 0.638 15.941 1.00 15.70 C ATOM 147 CA GLY A 150 -15.170 0.683 19.491 1.00 0.90 C ATOM 148 CA GLU A 151 -13.051 -2.344 18.697 1.00 17.60 C ATOM 149 CA GLU A 152 -9.663 -3.474 19.963 1.00 23.20 C ATOM 150 CA LEU A 153 -6.600 -2.484 17.936 1.00 22.30 C ATOM 151 CA THR A 154 -3.773 -5.038 17.288 1.00 29.40 C ATOM 152 CA THR A 155 -0.313 -4.944 15.810 1.00 23.00 C ATOM 153 CA ARG A 156 0.940 -6.568 12.568 1.00 10.80 C ATOM 154 CA LYS A 157 3.122 -9.650 13.032 1.00 49.20 C ATOM 155 CA ASP A 158 5.780 -8.201 10.617 1.00 15.90 C ATOM 156 CA ASP A 159 6.122 -4.848 12.513 1.00 20.10 C ATOM 157 CA GLN A 160 9.254 -5.821 14.465 1.00 40.30 C ATOM 158 CA GLU A 161 12.261 -3.513 13.864 1.00 35.40 C ATOM 159 CA GLU A 162 14.465 -6.287 12.418 1.00 22.40 C ATOM 160 CA THR A 163 11.884 -7.243 9.892 1.00 12.60 C ATOM 161 CA VAL A 164 11.408 -3.661 8.645 1.00 6.60 C ATOM 162 CA ARG A 165 15.140 -3.500 8.139 1.00 22.80 C ATOM 163 CA LYS A 166 14.725 -6.520 5.864 1.00 5.00 C ATOM 164 CA ARG A 167 11.750 -4.777 4.157 1.00 0.40 C ATOM 165 CA LEU A 168 13.754 -1.668 3.224 1.00 16.40 C ATOM 166 CA VAL A 169 16.521 -3.627 1.482 1.00 16.10 C ATOM 167 CA GLU A 170 13.935 -5.448 -0.691 1.00 10.20 C ATOM 168 CA TYR A 171 12.189 -2.197 -1.324 1.00 10.20 C ATOM 169 CA HIS A 172 15.415 -0.456 -2.404 1.00 26.00 C ATOM 170 CA GLN A 173 16.357 -3.450 -4.541 1.00 19.00 C ATOM 171 CA MET A 174 13.047 -4.340 -6.169 1.00 2.30 C ATOM 172 CA THR A 175 10.388 -1.605 -5.711 1.00 12.70 C ATOM 173 CA ALA A 176 12.345 1.585 -6.016 1.00 4.40 C ATOM 174 CA PRO A 177 13.050 1.074 -9.733 1.00 0.40 C ATOM 175 CA LEU A 178 9.321 1.477 -10.316 1.00 3.90 C ATOM 176 CA ILE A 179 9.742 5.170 -9.706 1.00 25.40 C ATOM 177 CA GLY A 180 11.850 5.397 -12.858 1.00 14.40 C ATOM 178 CA TYR A 181 9.368 3.089 -14.583 1.00 28.60 C ATOM 179 CA TYR A 182 6.218 5.187 -14.231 1.00 16.60 C ATOM 180 CA SER A 183 8.391 8.199 -14.816 1.00 18.20 C ATOM 181 CA LYS A 184 8.717 6.658 -18.236 1.00 26.80 C ATOM 182 CA GLU A 185 5.013 5.808 -18.730 1.00 20.90 C ATOM 183 CA ALA A 186 4.488 9.395 -17.741 1.00 15.30 C ATOM 184 CA GLU A 187 6.887 10.678 -20.494 1.00 37.70 C ATOM 185 CA ALA A 188 4.984 8.591 -23.104 1.00 45.20 C ATOM 186 CA GLY A 189 1.557 9.828 -21.889 1.00 34.30 C ATOM 187 CA ASN A 190 0.015 6.807 -20.280 1.00 48.10 C ATOM 188 CA THR A 191 -0.374 8.338 -16.825 1.00 37.10 C ATOM 189 CA LYS A 192 0.268 11.337 -14.564 1.00 32.60 C ATOM 190 CA TYR A 193 3.050 11.268 -11.918 1.00 24.90 C ATOM 191 CA ALA A 194 3.545 13.321 -8.728 1.00 11.70 C ATOM 192 CA LYS A 195 5.959 13.040 -5.805 1.00 20.50 C ATOM 193 CA VAL A 196 4.397 13.986 -2.422 1.00 10.80 C ATOM 194 CA ASP A 197 6.356 14.643 0.858 1.00 12.50 C ATOM 195 CA GLY A 198 5.342 11.977 3.421 1.00 0.40 C ATOM 196 CA THR A 199 7.156 13.589 6.376 1.00 26.50 C ATOM 197 CA LYS A 200 4.500 16.341 6.667 1.00 5.40 C ATOM 198 CA PRO A 201 1.681 15.922 9.198 1.00 14.90 C ATOM 199 CA VAL A 202 -1.241 13.720 8.392 1.00 0.40 C ATOM 200 CA ALA A 203 -3.569 16.651 7.657 1.00 22.10 C ATOM 201 CA GLU A 204 -0.918 18.193 5.492 1.00 28.80 C ATOM 202 CA VAL A 205 -0.301 15.264 3.078 1.00 21.10 C ATOM 203 CA ARG A 206 -4.047 14.882 2.440 1.00 3.70 C ATOM 204 CA ALA A 207 -4.354 18.618 1.342 1.00 21.40 C ATOM 205 CA ASP A 208 -1.397 18.288 -0.940 1.00 28.80 C ATOM 206 CA LEU A 209 -3.065 15.177 -2.270 1.00 4.40 C ATOM 207 CA GLU A 210 -6.436 16.748 -2.768 1.00 26.50 C ATOM 208 CA LYS A 211 -4.436 19.502 -4.476 1.00 52.40 C ATOM 209 CA ILE A 212 -3.091 17.082 -7.076 1.00 40.00 C ATOM 210 CA LEU A 213 -6.306 15.149 -7.445 1.00 48.50 C ATOM 211 CA GLY A 214 -9.385 17.423 -7.468 1.00 87.20 C ENDMDL MODEL 8 ATOM 1 CA MET A 1 -10.422 7.082 -10.945 1.00 40.90 C ATOM 2 CA ARG A 2 -7.577 4.522 -11.269 1.00 31.40 C ATOM 3 CA ILE A 3 -4.672 5.123 -8.862 1.00 8.40 C ATOM 4 CA ILE A 4 -1.303 3.618 -7.826 1.00 24.50 C ATOM 5 CA LEU A 5 0.410 4.679 -4.518 1.00 9.80 C ATOM 6 CA LEU A 6 4.228 4.107 -4.476 1.00 3.30 C ATOM 7 CA GLY A 7 6.670 4.388 -1.576 1.00 10.80 C ATOM 8 CA ALA A 8 8.508 2.534 1.109 1.00 6.90 C ATOM 9 CA ALA A 11 5.627 5.840 3.845 1.00 7.10 C ATOM 10 CA GLY A 12 2.014 6.621 4.917 1.00 4.90 C ATOM 11 CA LYS A 13 0.397 4.987 1.839 1.00 19.60 C ATOM 12 CA GLY A 14 -2.235 3.042 3.808 1.00 2.70 C ATOM 13 CA THR A 15 -3.164 6.100 5.824 1.00 0.80 C ATOM 14 CA GLN A 16 -4.071 8.257 2.746 1.00 6.60 C ATOM 15 CA ALA A 17 -5.683 5.360 0.922 1.00 19.00 C ATOM 16 CA GLN A 18 -8.419 5.722 3.566 1.00 16.50 C ATOM 17 CA PHE A 19 -8.749 9.442 2.662 1.00 24.20 C ATOM 18 CA ILE A 20 -8.794 8.968 -1.102 1.00 22.20 C ATOM 19 CA MET A 21 -11.317 6.174 -0.737 1.00 20.40 C ATOM 20 CA GLU A 22 -13.968 8.081 1.205 1.00 32.80 C ATOM 21 CA LYS A 23 -13.662 11.336 -0.807 1.00 38.80 C ATOM 22 CA TYR A 24 -13.208 10.028 -4.350 1.00 28.40 C ATOM 23 CA GLY A 25 -15.440 7.043 -3.900 1.00 28.70 C ATOM 24 CA ILE A 26 -13.081 4.254 -5.078 1.00 14.50 C ATOM 25 CA PRO A 27 -12.354 0.810 -3.520 1.00 20.70 C ATOM 26 CA GLN A 28 -8.846 0.287 -2.071 1.00 20.90 C ATOM 27 CA ILE A 29 -7.370 -2.906 -3.506 1.00 19.20 C ATOM 28 CA SER A 30 -4.508 -3.733 -1.098 1.00 10.00 C ATOM 29 CA THR A 31 -2.419 -6.906 -1.361 1.00 10.20 C ATOM 30 CA GLY A 32 -1.203 -6.686 2.268 1.00 4.60 C ATOM 31 CA ASP A 33 -4.670 -6.635 3.746 1.00 23.60 C ATOM 32 CA MET A 34 -5.714 -9.477 1.388 1.00 9.00 C ATOM 33 CA LEU A 35 -2.678 -11.573 2.420 1.00 17.80 C ATOM 34 CA ARG A 36 -3.215 -10.958 6.128 1.00 19.40 C ATOM 35 CA ALA A 37 -6.837 -11.994 5.662 1.00 15.50 C ATOM 36 CA ALA A 38 -6.133 -14.961 3.475 1.00 12.30 C ATOM 37 CA VAL A 39 -3.730 -16.393 6.059 1.00 14.30 C ATOM 38 CA LYS A 40 -6.086 -15.807 9.009 1.00 36.10 C ATOM 39 CA SER A 41 -9.146 -17.301 7.369 1.00 34.00 C ATOM 40 CA GLY A 42 -6.718 -19.869 6.009 1.00 17.40 C ATOM 41 CA SER A 43 -7.668 -19.537 2.336 1.00 17.00 C ATOM 42 CA GLU A 44 -6.217 -22.009 -0.147 1.00 31.80 C ATOM 43 CA LEU A 45 -5.361 -18.966 -2.206 1.00 24.10 C ATOM 44 CA GLY A 46 -3.207 -16.874 0.178 1.00 19.60 C ATOM 45 CA LYS A 47 -2.494 -18.771 3.421 1.00 24.40 C ATOM 46 CA GLN A 48 1.002 -19.683 2.123 1.00 23.50 C ATOM 47 CA ALA A 49 2.158 -16.089 2.529 1.00 22.90 C ATOM 48 CA LYS A 50 2.369 -16.629 6.283 1.00 20.40 C ATOM 49 CA ASP A 51 6.043 -17.455 6.922 1.00 35.90 C ATOM 50 CA ILE A 52 7.109 -15.270 3.980 1.00 32.10 C ATOM 51 CA MET A 53 5.670 -12.042 5.350 1.00 24.20 C ATOM 52 CA ASP A 54 6.868 -12.804 8.943 1.00 31.80 C ATOM 53 CA ALA A 55 10.292 -12.961 7.393 1.00 17.50 C ATOM 54 CA GLY A 56 10.013 -9.545 5.710 1.00 10.60 C ATOM 55 CA LYS A 57 10.533 -11.130 2.279 1.00 9.80 C ATOM 56 CA LEU A 58 8.388 -10.318 -0.746 1.00 12.40 C ATOM 57 CA VAL A 59 5.871 -12.935 -1.750 1.00 18.90 C ATOM 58 CA THR A 60 6.129 -14.488 -5.263 1.00 19.60 C ATOM 59 CA ASP A 61 4.727 -12.323 -8.041 1.00 22.40 C ATOM 60 CA GLU A 62 2.609 -15.272 -9.223 1.00 35.10 C ATOM 61 CA LEU A 63 0.607 -15.633 -6.065 1.00 20.50 C ATOM 62 CA VAL A 64 -0.049 -11.905 -5.602 1.00 8.80 C ATOM 63 CA ILE A 65 -0.898 -11.286 -9.312 1.00 15.60 C ATOM 64 CA ALA A 66 -3.507 -14.072 -8.879 1.00 13.10 C ATOM 65 CA LEU A 67 -4.955 -12.551 -5.717 1.00 8.00 C ATOM 66 CA VAL A 68 -5.352 -9.160 -7.433 1.00 6.20 C ATOM 67 CA LYS A 69 -6.833 -10.791 -10.549 1.00 27.20 C ATOM 68 CA GLU A 70 -9.468 -12.184 -8.222 1.00 36.60 C ATOM 69 CA ARG A 71 -10.238 -8.753 -6.690 1.00 23.90 C ATOM 70 CA ILE A 72 -10.487 -6.777 -9.936 1.00 24.00 C ATOM 71 CA ALA A 73 -13.898 -8.109 -11.020 1.00 54.00 C ATOM 72 CA GLN A 74 -16.162 -7.194 -8.080 1.00 46.10 C ATOM 73 CA GLU A 75 -18.505 -4.373 -9.052 1.00 70.10 C ATOM 74 CA ASP A 76 -16.904 -1.816 -6.710 1.00 43.40 C ATOM 75 CA CYS A 77 -13.810 -2.184 -8.942 1.00 18.30 C ATOM 76 CA ARG A 78 -15.653 -0.806 -11.997 1.00 59.60 C ATOM 77 CA ASN A 79 -15.308 2.986 -12.437 1.00 69.50 C ATOM 78 CA GLY A 80 -11.911 2.943 -10.702 1.00 22.90 C ATOM 79 CA PHE A 81 -9.881 1.603 -7.839 1.00 26.40 C ATOM 80 CA LEU A 82 -6.793 2.517 -5.860 1.00 1.40 C ATOM 81 CA LEU A 83 -3.917 -0.024 -5.688 1.00 8.40 C ATOM 82 CA ASP A 84 -2.069 -0.245 -2.369 1.00 0.40 C ATOM 83 CA GLY A 85 1.056 -2.446 -2.283 1.00 16.20 C ATOM 84 CA PHE A 86 0.756 -3.587 -5.862 1.00 5.30 C ATOM 85 CA PRO A 87 2.805 -3.515 -8.067 1.00 0.40 C ATOM 86 CA ARG A 88 5.827 -4.166 -5.907 1.00 0.40 C ATOM 87 CA THR A 89 8.211 -5.337 -8.641 1.00 3.00 C ATOM 88 CA ILE A 90 8.641 -4.622 -12.301 1.00 20.90 C ATOM 89 CA PRO A 91 7.376 -8.027 -13.496 1.00 13.50 C ATOM 90 CA GLN A 92 4.310 -7.284 -11.486 1.00 11.40 C ATOM 91 CA ALA A 93 3.924 -3.955 -13.374 1.00 23.50 C ATOM 92 CA ASP A 94 4.612 -5.576 -16.767 1.00 25.80 C ATOM 93 CA ALA A 95 1.785 -7.996 -15.984 1.00 19.40 C ATOM 94 CA MET A 96 -0.774 -5.173 -15.439 1.00 33.90 C ATOM 95 CA LYS A 97 0.531 -3.656 -18.681 1.00 51.00 C ATOM 96 CA GLU A 98 -0.125 -6.792 -20.707 1.00 54.70 C ATOM 97 CA ALA A 99 -3.526 -7.282 -19.008 1.00 32.50 C ATOM 98 CA GLY A 100 -4.494 -3.980 -20.538 1.00 39.60 C ATOM 99 CA ILE A 101 -4.770 -2.315 -17.158 1.00 36.10 C ATOM 100 CA ASN A 102 -3.648 1.336 -17.209 1.00 51.10 C ATOM 101 CA VAL A 103 -4.015 4.017 -14.488 1.00 14.90 C ATOM 102 CA ASP A 104 -4.679 7.739 -14.344 1.00 38.20 C ATOM 103 CA TYR A 105 -2.327 8.911 -11.553 1.00 18.50 C ATOM 104 CA VAL A 106 0.617 7.142 -9.863 1.00 7.40 C ATOM 105 CA LEU A 107 1.573 8.972 -6.664 1.00 8.50 C ATOM 106 CA GLU A 108 4.908 8.688 -4.876 1.00 7.60 C ATOM 107 CA PHE A 109 5.527 9.254 -1.165 1.00 8.10 C ATOM 108 CA ASP A 110 8.977 10.454 -0.148 1.00 8.70 C ATOM 109 CA VAL A 111 10.314 9.900 3.407 1.00 3.40 C ATOM 110 CA PRO A 112 14.000 9.292 4.232 1.00 10.50 C ATOM 111 CA ASP A 113 14.862 5.836 5.669 1.00 17.80 C ATOM 112 CA GLU A 114 15.676 7.176 9.155 1.00 36.60 C ATOM 113 CA LEU A 115 11.962 7.532 9.912 1.00 18.50 C ATOM 114 CA ILE A 116 10.808 4.059 8.878 1.00 12.90 C ATOM 115 CA VAL A 117 11.727 2.333 12.127 1.00 1.70 C ATOM 116 CA ASP A 118 9.929 4.507 14.699 1.00 27.70 C ATOM 117 CA ARG A 119 6.971 4.738 12.362 1.00 0.50 C ATOM 118 CA ILE A 120 6.592 0.910 12.098 1.00 7.80 C ATOM 119 CA VAL A 121 7.309 0.021 15.739 1.00 18.40 C ATOM 120 CA GLY A 122 4.309 2.129 16.893 1.00 22.90 C ATOM 121 CA ARG A 123 1.857 1.214 14.214 1.00 19.20 C ATOM 122 CA ARG A 124 -1.486 -0.051 15.463 1.00 13.20 C ATOM 123 CA VAL A 125 -4.039 -1.365 12.950 1.00 8.60 C ATOM 124 CA HIS A 126 -7.716 -2.215 13.088 1.00 18.80 C ATOM 125 CA ALA A 127 -7.809 -5.519 11.127 1.00 15.00 C ATOM 126 CA PRO A 128 -11.484 -5.663 10.177 1.00 9.00 C ATOM 127 CA SER A 129 -10.448 -2.655 8.067 1.00 24.00 C ATOM 128 CA GLY A 130 -7.055 -1.366 6.852 1.00 26.40 C ATOM 129 CA ARG A 131 -7.448 1.461 9.373 1.00 3.90 C ATOM 130 CA VAL A 132 -4.119 2.434 10.833 1.00 20.80 C ATOM 131 CA TYR A 133 -3.069 4.511 13.884 1.00 8.90 C ATOM 132 CA HIS A 134 0.275 5.310 15.470 1.00 8.70 C ATOM 133 CA VAL A 135 0.678 5.568 19.197 1.00 7.20 C ATOM 134 CA LYS A 136 2.592 8.883 19.412 1.00 12.60 C ATOM 135 CA PHE A 137 2.541 10.176 15.776 1.00 8.00 C ATOM 136 CA ASN A 138 -1.158 9.644 14.732 1.00 17.80 C ATOM 137 CA PRO A 139 -3.182 8.522 17.747 1.00 21.30 C ATOM 138 CA PRO A 140 -6.876 7.571 17.936 1.00 31.90 C ATOM 139 CA LYS A 141 -9.381 9.465 20.021 1.00 25.60 C ATOM 140 CA VAL A 142 -9.387 6.726 22.553 1.00 18.00 C ATOM 141 CA GLU A 143 -6.133 4.883 23.183 1.00 17.60 C ATOM 142 CA GLY A 144 -6.469 1.406 21.811 1.00 8.40 C ATOM 143 CA LYS A 145 -9.719 2.112 20.065 1.00 3.40 C ATOM 144 CA ASP A 146 -10.852 2.638 16.481 1.00 10.90 C ATOM 145 CA ASP A 147 -12.385 6.032 15.972 1.00 15.30 C ATOM 146 CA THR A 149 -16.086 1.708 15.742 1.00 15.70 C ATOM 147 CA GLY A 150 -14.519 1.809 19.157 1.00 0.90 C ATOM 148 CA GLU A 151 -13.085 -1.705 18.747 1.00 17.60 C ATOM 149 CA GLU A 152 -9.483 -2.317 19.933 1.00 23.20 C ATOM 150 CA LEU A 153 -6.290 -1.763 17.853 1.00 22.30 C ATOM 151 CA THR A 154 -3.861 -4.726 17.380 1.00 29.40 C ATOM 152 CA THR A 155 -0.570 -4.695 15.444 1.00 23.00 C ATOM 153 CA ARG A 156 0.751 -6.712 12.489 1.00 10.80 C ATOM 154 CA LYS A 157 3.224 -9.461 13.388 1.00 49.20 C ATOM 155 CA ASP A 158 5.760 -8.299 10.825 1.00 15.90 C ATOM 156 CA ASP A 159 6.131 -4.940 12.519 1.00 20.10 C ATOM 157 CA GLN A 160 9.560 -5.239 14.239 1.00 40.30 C ATOM 158 CA GLU A 161 13.160 -3.788 14.031 1.00 35.40 C ATOM 159 CA GLU A 162 14.189 -7.071 12.491 1.00 22.40 C ATOM 160 CA THR A 163 11.602 -7.313 9.731 1.00 12.60 C ATOM 161 CA VAL A 164 11.837 -3.603 8.816 1.00 6.60 C ATOM 162 CA ARG A 165 15.508 -4.006 8.100 1.00 22.80 C ATOM 163 CA LYS A 166 14.821 -6.920 5.778 1.00 5.00 C ATOM 164 CA ARG A 167 12.012 -4.902 4.227 1.00 0.40 C ATOM 165 CA LEU A 168 14.008 -1.789 3.275 1.00 16.40 C ATOM 166 CA VAL A 169 16.574 -3.981 1.496 1.00 16.10 C ATOM 167 CA GLU A 170 13.907 -5.685 -0.552 1.00 10.20 C ATOM 168 CA TYR A 171 12.383 -2.235 -1.246 1.00 10.20 C ATOM 169 CA HIS A 172 15.541 -0.503 -2.405 1.00 26.00 C ATOM 170 CA GLN A 173 16.339 -3.523 -4.528 1.00 19.00 C ATOM 171 CA MET A 174 13.046 -4.551 -6.137 1.00 2.30 C ATOM 172 CA THR A 175 10.415 -1.794 -5.706 1.00 12.70 C ATOM 173 CA ALA A 176 12.568 1.335 -5.944 1.00 4.40 C ATOM 174 CA PRO A 177 13.128 0.808 -9.718 1.00 0.40 C ATOM 175 CA LEU A 178 9.392 1.305 -10.206 1.00 3.90 C ATOM 176 CA ILE A 179 9.886 5.066 -9.845 1.00 25.40 C ATOM 177 CA GLY A 180 11.713 5.445 -13.155 1.00 14.40 C ATOM 178 CA TYR A 181 9.288 2.841 -14.487 1.00 28.60 C ATOM 179 CA TYR A 182 6.350 5.102 -13.889 1.00 16.60 C ATOM 180 CA SER A 183 8.289 8.201 -14.783 1.00 18.20 C ATOM 181 CA LYS A 184 8.816 7.104 -18.401 1.00 26.80 C ATOM 182 CA GLU A 185 5.156 6.042 -18.660 1.00 20.90 C ATOM 183 CA ALA A 186 4.204 9.636 -17.705 1.00 15.30 C ATOM 184 CA GLU A 187 6.726 11.046 -20.184 1.00 37.70 C ATOM 185 CA ALA A 188 5.072 8.902 -22.913 1.00 45.20 C ATOM 186 CA GLY A 189 1.602 10.128 -21.965 1.00 34.30 C ATOM 187 CA ASN A 190 0.420 6.888 -20.380 1.00 48.10 C ATOM 188 CA THR A 191 -0.352 8.303 -16.930 1.00 37.10 C ATOM 189 CA LYS A 192 0.245 11.301 -14.617 1.00 32.60 C ATOM 190 CA TYR A 193 2.940 11.211 -11.902 1.00 24.90 C ATOM 191 CA ALA A 194 3.398 13.278 -8.705 1.00 11.70 C ATOM 192 CA LYS A 195 5.815 13.035 -5.655 1.00 20.50 C ATOM 193 CA VAL A 196 4.447 13.925 -2.215 1.00 10.80 C ATOM 194 CA ASP A 197 6.321 14.884 0.976 1.00 12.50 C ATOM 195 CA GLY A 198 5.494 12.215 3.505 1.00 0.40 C ATOM 196 CA THR A 199 7.115 13.784 6.549 1.00 26.50 C ATOM 197 CA LYS A 200 4.463 16.505 6.859 1.00 5.40 C ATOM 198 CA PRO A 201 1.554 16.153 9.289 1.00 14.90 C ATOM 199 CA VAL A 202 -1.199 13.712 8.108 1.00 0.40 C ATOM 200 CA ALA A 203 -3.679 16.467 7.336 1.00 22.10 C ATOM 201 CA GLU A 204 -1.019 18.451 5.508 1.00 28.80 C ATOM 202 CA VAL A 205 -0.350 15.580 3.144 1.00 21.10 C ATOM 203 CA ARG A 206 -4.088 14.941 2.675 1.00 3.70 C ATOM 204 CA ALA A 207 -4.386 18.573 1.532 1.00 21.40 C ATOM 205 CA ASP A 208 -1.552 18.297 -0.994 1.00 28.80 C ATOM 206 CA LEU A 209 -3.073 15.245 -2.539 1.00 4.40 C ATOM 207 CA GLU A 210 -6.380 17.112 -2.759 1.00 26.50 C ATOM 208 CA LYS A 211 -4.612 19.638 -4.888 1.00 52.40 C ATOM 209 CA ILE A 212 -3.621 16.716 -7.142 1.00 40.00 C ATOM 210 CA LEU A 213 -6.576 14.443 -7.525 1.00 48.50 C ATOM 211 CA GLY A 214 -8.662 17.604 -7.311 1.00 87.20 C ENDMDL MODEL 9 ATOM 1 CA MET A 1 -10.331 7.319 -11.585 1.00 40.90 C ATOM 2 CA ARG A 2 -7.455 4.863 -11.112 1.00 31.40 C ATOM 3 CA ILE A 3 -4.469 5.373 -8.808 1.00 8.40 C ATOM 4 CA ILE A 4 -1.241 3.669 -7.731 1.00 24.50 C ATOM 5 CA LEU A 5 0.586 4.563 -4.512 1.00 9.80 C ATOM 6 CA LEU A 6 4.394 4.291 -4.508 1.00 3.30 C ATOM 7 CA GLY A 7 6.760 4.477 -1.549 1.00 10.80 C ATOM 8 CA ALA A 8 8.944 2.731 1.015 1.00 6.90 C ATOM 9 CA ALA A 11 5.720 5.993 4.098 1.00 7.10 C ATOM 10 CA GLY A 12 2.032 6.570 4.858 1.00 4.90 C ATOM 11 CA LYS A 13 0.401 5.048 1.769 1.00 19.60 C ATOM 12 CA GLY A 14 -2.296 3.055 3.553 1.00 2.70 C ATOM 13 CA THR A 15 -3.036 6.007 5.822 1.00 0.80 C ATOM 14 CA GLN A 16 -3.650 8.387 2.919 1.00 6.60 C ATOM 15 CA ALA A 17 -5.456 5.739 0.868 1.00 19.00 C ATOM 16 CA GLN A 18 -8.332 5.921 3.360 1.00 16.50 C ATOM 17 CA PHE A 19 -9.038 9.544 2.443 1.00 24.20 C ATOM 18 CA ILE A 20 -8.872 8.995 -1.327 1.00 22.20 C ATOM 19 CA MET A 21 -11.210 6.005 -1.124 1.00 20.40 C ATOM 20 CA GLU A 22 -13.897 7.893 0.797 1.00 32.80 C ATOM 21 CA LYS A 23 -13.631 11.031 -1.332 1.00 38.80 C ATOM 22 CA TYR A 24 -13.639 9.388 -4.759 1.00 28.40 C ATOM 23 CA GLY A 25 -15.794 6.352 -4.012 1.00 28.70 C ATOM 24 CA ILE A 26 -13.151 3.950 -5.277 1.00 14.50 C ATOM 25 CA PRO A 27 -12.007 0.853 -3.333 1.00 20.70 C ATOM 26 CA GLN A 28 -8.537 0.553 -1.812 1.00 20.90 C ATOM 27 CA ILE A 29 -6.739 -2.512 -3.170 1.00 19.20 C ATOM 28 CA SER A 30 -4.145 -3.439 -0.546 1.00 10.00 C ATOM 29 CA THR A 31 -2.079 -6.542 -1.275 1.00 10.20 C ATOM 30 CA GLY A 32 -0.770 -6.432 2.291 1.00 4.60 C ATOM 31 CA ASP A 33 -4.292 -6.503 3.702 1.00 23.60 C ATOM 32 CA MET A 34 -5.330 -9.372 1.421 1.00 9.00 C ATOM 33 CA LEU A 35 -2.284 -11.487 2.246 1.00 17.80 C ATOM 34 CA ARG A 36 -2.834 -11.025 5.979 1.00 19.40 C ATOM 35 CA ALA A 37 -6.533 -11.870 5.638 1.00 15.50 C ATOM 36 CA ALA A 38 -5.733 -14.961 3.570 1.00 12.30 C ATOM 37 CA VAL A 39 -3.375 -16.159 6.293 1.00 14.30 C ATOM 38 CA LYS A 40 -6.036 -15.335 8.877 1.00 36.10 C ATOM 39 CA SER A 41 -8.908 -17.204 7.208 1.00 34.00 C ATOM 40 CA GLY A 42 -6.723 -19.821 5.528 1.00 17.40 C ATOM 41 CA SER A 43 -7.847 -18.904 2.018 1.00 17.00 C ATOM 42 CA GLU A 44 -6.491 -21.243 -0.662 1.00 31.80 C ATOM 43 CA LEU A 45 -4.970 -18.311 -2.544 1.00 24.10 C ATOM 44 CA GLY A 46 -2.698 -16.510 -0.084 1.00 19.60 C ATOM 45 CA LYS A 47 -2.608 -18.929 2.853 1.00 24.40 C ATOM 46 CA GLN A 48 1.035 -19.628 2.024 1.00 23.50 C ATOM 47 CA ALA A 49 2.010 -16.017 2.727 1.00 22.90 C ATOM 48 CA LYS A 50 2.514 -16.393 6.485 1.00 20.40 C ATOM 49 CA ASP A 51 6.199 -17.338 6.750 1.00 35.90 C ATOM 50 CA ILE A 52 7.316 -15.027 3.941 1.00 32.10 C ATOM 51 CA MET A 53 5.856 -11.878 5.501 1.00 24.20 C ATOM 52 CA ASP A 54 7.360 -13.012 8.810 1.00 31.80 C ATOM 53 CA ALA A 55 10.857 -12.982 7.336 1.00 17.50 C ATOM 54 CA GLY A 56 10.294 -9.506 5.907 1.00 10.60 C ATOM 55 CA LYS A 57 10.517 -11.007 2.423 1.00 9.80 C ATOM 56 CA LEU A 58 8.338 -10.286 -0.608 1.00 12.40 C ATOM 57 CA VAL A 59 5.733 -12.849 -1.678 1.00 18.90 C ATOM 58 CA THR A 60 6.010 -14.369 -5.179 1.00 19.60 C ATOM 59 CA ASP A 61 4.958 -12.295 -8.192 1.00 22.40 C ATOM 60 CA GLU A 62 2.482 -14.933 -9.357 1.00 35.10 C ATOM 61 CA LEU A 63 0.638 -15.258 -6.038 1.00 20.50 C ATOM 62 CA VAL A 64 0.056 -11.519 -5.663 1.00 8.80 C ATOM 63 CA ILE A 65 -0.807 -11.001 -9.335 1.00 15.60 C ATOM 64 CA ALA A 66 -3.509 -13.651 -8.960 1.00 13.10 C ATOM 65 CA LEU A 67 -4.837 -11.987 -5.804 1.00 8.00 C ATOM 66 CA VAL A 68 -5.027 -8.614 -7.533 1.00 6.20 C ATOM 67 CA LYS A 69 -6.653 -9.830 -10.750 1.00 27.20 C ATOM 68 CA GLU A 70 -9.207 -11.760 -8.692 1.00 36.60 C ATOM 69 CA ARG A 71 -9.900 -8.792 -6.414 1.00 23.90 C ATOM 70 CA ILE A 72 -9.908 -6.249 -9.234 1.00 24.00 C ATOM 71 CA ALA A 73 -12.515 -8.091 -11.303 1.00 54.00 C ATOM 72 CA GLN A 74 -14.905 -7.326 -8.442 1.00 46.10 C ATOM 73 CA GLU A 75 -17.868 -5.093 -9.256 1.00 70.10 C ATOM 74 CA ASP A 76 -16.825 -2.348 -6.823 1.00 43.40 C ATOM 75 CA CYS A 77 -13.902 -1.634 -9.172 1.00 18.30 C ATOM 76 CA ARG A 78 -16.143 -0.557 -12.066 1.00 59.60 C ATOM 77 CA ASN A 79 -15.543 3.177 -11.720 1.00 69.50 C ATOM 78 CA GLY A 80 -11.917 2.954 -10.652 1.00 22.90 C ATOM 79 CA PHE A 81 -9.743 1.723 -7.805 1.00 26.40 C ATOM 80 CA LEU A 82 -6.648 2.562 -5.772 1.00 1.40 C ATOM 81 CA LEU A 83 -3.688 0.182 -5.847 1.00 8.40 C ATOM 82 CA ASP A 84 -1.817 0.172 -2.537 1.00 0.40 C ATOM 83 CA GLY A 85 1.124 -2.232 -2.362 1.00 16.20 C ATOM 84 CA PHE A 86 0.814 -3.326 -5.981 1.00 5.30 C ATOM 85 CA PRO A 87 2.798 -3.341 -8.135 1.00 0.40 C ATOM 86 CA ARG A 88 5.720 -4.207 -5.858 1.00 0.40 C ATOM 87 CA THR A 89 8.128 -5.446 -8.532 1.00 3.00 C ATOM 88 CA ILE A 90 8.845 -4.688 -12.189 1.00 20.90 C ATOM 89 CA PRO A 91 7.341 -7.970 -13.428 1.00 13.50 C ATOM 90 CA GLN A 92 4.230 -7.143 -11.394 1.00 11.40 C ATOM 91 CA ALA A 93 3.992 -3.787 -13.168 1.00 23.50 C ATOM 92 CA ASP A 94 4.534 -5.359 -16.586 1.00 25.80 C ATOM 93 CA ALA A 95 1.933 -8.043 -15.907 1.00 19.40 C ATOM 94 CA MET A 96 -0.592 -5.270 -15.303 1.00 33.90 C ATOM 95 CA LYS A 97 0.490 -3.232 -18.330 1.00 51.00 C ATOM 96 CA GLU A 98 0.101 -6.036 -20.863 1.00 54.70 C ATOM 97 CA ALA A 99 -3.267 -6.977 -19.373 1.00 32.50 C ATOM 98 CA GLY A 100 -4.326 -3.571 -20.669 1.00 39.60 C ATOM 99 CA ILE A 101 -4.678 -1.878 -17.287 1.00 36.10 C ATOM 100 CA ASN A 102 -3.704 1.798 -17.381 1.00 51.10 C ATOM 101 CA VAL A 103 -4.055 4.224 -14.469 1.00 14.90 C ATOM 102 CA ASP A 104 -4.588 7.980 -14.261 1.00 38.20 C ATOM 103 CA TYR A 105 -2.310 8.785 -11.333 1.00 18.50 C ATOM 104 CA VAL A 106 0.876 7.361 -9.883 1.00 7.40 C ATOM 105 CA LEU A 107 1.567 8.933 -6.497 1.00 8.50 C ATOM 106 CA GLU A 108 5.009 8.654 -4.904 1.00 7.60 C ATOM 107 CA PHE A 109 5.520 9.219 -1.170 1.00 8.10 C ATOM 108 CA ASP A 110 8.941 10.636 -0.276 1.00 8.70 C ATOM 109 CA VAL A 111 10.132 9.549 3.176 1.00 3.40 C ATOM 110 CA PRO A 112 13.683 9.184 4.600 1.00 10.50 C ATOM 111 CA ASP A 113 14.834 5.751 5.783 1.00 17.80 C ATOM 112 CA GLU A 114 15.598 7.017 9.295 1.00 36.60 C ATOM 113 CA LEU A 115 11.895 7.631 9.976 1.00 18.50 C ATOM 114 CA ILE A 116 10.611 4.191 9.011 1.00 12.90 C ATOM 115 CA VAL A 117 11.462 2.040 12.050 1.00 1.70 C ATOM 116 CA ASP A 118 9.910 4.287 14.721 1.00 27.70 C ATOM 117 CA ARG A 119 6.834 4.585 12.522 1.00 0.50 C ATOM 118 CA ILE A 120 6.346 0.838 12.144 1.00 7.80 C ATOM 119 CA VAL A 121 7.013 -0.047 15.788 1.00 18.40 C ATOM 120 CA GLY A 122 4.227 2.317 16.845 1.00 22.90 C ATOM 121 CA ARG A 123 1.763 1.081 14.234 1.00 19.20 C ATOM 122 CA ARG A 124 -1.572 -0.341 15.386 1.00 13.20 C ATOM 123 CA VAL A 125 -4.178 -1.641 12.949 1.00 8.60 C ATOM 124 CA HIS A 126 -7.838 -2.568 12.684 1.00 18.80 C ATOM 125 CA ALA A 127 -7.462 -5.916 10.892 1.00 15.00 C ATOM 126 CA PRO A 128 -11.035 -6.230 9.545 1.00 9.00 C ATOM 127 CA SER A 129 -10.801 -2.926 7.629 1.00 24.00 C ATOM 128 CA GLY A 130 -7.080 -2.286 7.241 1.00 26.40 C ATOM 129 CA ARG A 131 -7.311 1.062 9.021 1.00 3.90 C ATOM 130 CA VAL A 132 -3.987 2.071 10.544 1.00 20.80 C ATOM 131 CA TYR A 133 -2.957 4.214 13.515 1.00 8.90 C ATOM 132 CA HIS A 134 0.190 5.307 15.348 1.00 8.70 C ATOM 133 CA VAL A 135 0.415 5.399 19.143 1.00 7.20 C ATOM 134 CA LYS A 136 2.326 8.700 19.034 1.00 12.60 C ATOM 135 CA PHE A 137 2.115 10.210 15.539 1.00 8.00 C ATOM 136 CA ASN A 138 -1.506 9.428 14.647 1.00 17.80 C ATOM 137 CA PRO A 139 -3.469 7.969 17.593 1.00 21.30 C ATOM 138 CA PRO A 140 -7.089 6.734 17.579 1.00 31.90 C ATOM 139 CA LYS A 141 -9.729 8.920 19.216 1.00 25.60 C ATOM 140 CA VAL A 142 -9.813 6.395 22.062 1.00 18.00 C ATOM 141 CA GLU A 143 -6.620 4.522 22.967 1.00 17.60 C ATOM 142 CA GLY A 144 -6.399 1.058 21.426 1.00 8.40 C ATOM 143 CA LYS A 145 -9.780 1.321 19.695 1.00 3.40 C ATOM 144 CA ASP A 146 -10.674 1.706 16.017 1.00 10.90 C ATOM 145 CA ASP A 147 -12.342 5.075 15.379 1.00 15.30 C ATOM 146 CA THR A 149 -16.092 0.415 14.921 1.00 15.70 C ATOM 147 CA GLY A 150 -14.515 0.898 18.353 1.00 0.90 C ATOM 148 CA GLU A 151 -13.035 -2.591 18.088 1.00 17.60 C ATOM 149 CA GLU A 152 -9.672 -3.394 19.670 1.00 23.20 C ATOM 150 CA LEU A 153 -6.633 -2.528 17.564 1.00 22.30 C ATOM 151 CA THR A 154 -3.785 -5.013 17.199 1.00 29.40 C ATOM 152 CA THR A 155 -0.097 -4.911 16.273 1.00 23.00 C ATOM 153 CA ARG A 156 1.134 -6.680 13.148 1.00 10.80 C ATOM 154 CA LYS A 157 3.393 -9.673 13.762 1.00 49.20 C ATOM 155 CA ASP A 158 5.945 -8.346 11.275 1.00 15.90 C ATOM 156 CA ASP A 159 6.197 -4.813 12.685 1.00 20.10 C ATOM 157 CA GLN A 160 9.348 -5.392 14.723 1.00 40.30 C ATOM 158 CA GLU A 161 12.526 -3.388 14.089 1.00 35.40 C ATOM 159 CA GLU A 162 14.557 -6.295 12.671 1.00 22.40 C ATOM 160 CA THR A 163 11.746 -7.302 10.308 1.00 12.60 C ATOM 161 CA VAL A 164 11.333 -3.682 9.223 1.00 6.60 C ATOM 162 CA ARG A 165 15.023 -3.446 8.333 1.00 22.80 C ATOM 163 CA LYS A 166 14.561 -6.409 5.993 1.00 5.00 C ATOM 164 CA ARG A 167 11.531 -4.941 4.216 1.00 0.40 C ATOM 165 CA LEU A 168 13.564 -1.788 3.610 1.00 16.40 C ATOM 166 CA VAL A 169 16.381 -3.753 1.989 1.00 16.10 C ATOM 167 CA GLU A 170 13.840 -5.551 -0.197 1.00 10.20 C ATOM 168 CA TYR A 171 12.184 -2.270 -1.216 1.00 10.20 C ATOM 169 CA HIS A 172 15.317 -0.456 -2.382 1.00 26.00 C ATOM 170 CA GLN A 173 16.285 -3.560 -4.343 1.00 19.00 C ATOM 171 CA MET A 174 12.967 -4.757 -5.790 1.00 2.30 C ATOM 172 CA THR A 175 10.495 -1.877 -5.593 1.00 12.70 C ATOM 173 CA ALA A 176 12.385 1.416 -5.966 1.00 4.40 C ATOM 174 CA PRO A 177 12.802 0.857 -9.735 1.00 0.40 C ATOM 175 CA LEU A 178 9.031 1.330 -10.111 1.00 3.90 C ATOM 176 CA ILE A 179 9.551 5.075 -9.717 1.00 25.40 C ATOM 177 CA GLY A 180 11.472 5.223 -12.985 1.00 14.40 C ATOM 178 CA TYR A 181 9.080 2.730 -14.551 1.00 28.60 C ATOM 179 CA TYR A 182 6.072 5.007 -14.058 1.00 16.60 C ATOM 180 CA SER A 183 7.960 8.254 -14.585 1.00 18.20 C ATOM 181 CA LYS A 184 8.620 6.740 -18.011 1.00 26.80 C ATOM 182 CA GLU A 185 4.954 5.813 -18.363 1.00 20.90 C ATOM 183 CA ALA A 186 4.018 9.382 -17.438 1.00 15.30 C ATOM 184 CA GLU A 187 6.320 10.800 -20.103 1.00 37.70 C ATOM 185 CA ALA A 188 4.659 8.527 -22.662 1.00 45.20 C ATOM 186 CA GLY A 189 1.384 10.266 -21.847 1.00 34.30 C ATOM 187 CA ASN A 190 0.028 7.044 -20.375 1.00 48.10 C ATOM 188 CA THR A 191 -0.435 8.501 -16.896 1.00 37.10 C ATOM 189 CA LYS A 192 0.247 11.414 -14.578 1.00 32.60 C ATOM 190 CA TYR A 193 3.055 11.152 -12.022 1.00 24.90 C ATOM 191 CA ALA A 194 3.558 13.078 -8.784 1.00 11.70 C ATOM 192 CA LYS A 195 5.663 12.994 -5.612 1.00 20.50 C ATOM 193 CA VAL A 196 4.694 14.296 -2.169 1.00 10.80 C ATOM 194 CA ASP A 197 6.629 14.997 1.020 1.00 12.50 C ATOM 195 CA GLY A 198 5.521 12.119 3.223 1.00 0.40 C ATOM 196 CA THR A 199 7.048 13.694 6.327 1.00 26.50 C ATOM 197 CA LYS A 200 4.330 16.341 6.586 1.00 5.40 C ATOM 198 CA PRO A 201 1.520 15.861 9.120 1.00 14.90 C ATOM 199 CA VAL A 202 -1.206 13.474 7.915 1.00 0.40 C ATOM 200 CA ALA A 203 -3.618 16.356 7.314 1.00 22.10 C ATOM 201 CA GLU A 204 -1.137 18.208 5.102 1.00 28.80 C ATOM 202 CA VAL A 205 -0.167 15.249 2.924 1.00 21.10 C ATOM 203 CA ARG A 206 -3.881 14.605 2.447 1.00 3.70 C ATOM 204 CA ALA A 207 -4.270 18.217 1.325 1.00 21.40 C ATOM 205 CA ASP A 208 -1.328 17.900 -1.068 1.00 28.80 C ATOM 206 CA LEU A 209 -2.732 14.730 -2.620 1.00 4.40 C ATOM 207 CA GLU A 210 -6.126 16.386 -2.998 1.00 26.50 C ATOM 208 CA LYS A 211 -4.561 19.294 -4.881 1.00 52.40 C ATOM 209 CA ILE A 212 -3.231 16.715 -7.340 1.00 40.00 C ATOM 210 CA LEU A 213 -6.378 14.582 -7.655 1.00 48.50 C ATOM 211 CA GLY A 214 -9.228 17.057 -7.197 1.00 87.20 C ENDMDL MODEL 10 ATOM 1 CA MET A 1 -10.357 6.714 -11.671 1.00 40.90 C ATOM 2 CA ARG A 2 -7.396 4.376 -11.178 1.00 31.40 C ATOM 3 CA ILE A 3 -4.499 5.264 -8.891 1.00 8.40 C ATOM 4 CA ILE A 4 -1.241 3.653 -7.802 1.00 24.50 C ATOM 5 CA LEU A 5 0.474 4.574 -4.539 1.00 9.80 C ATOM 6 CA LEU A 6 4.258 4.267 -4.609 1.00 3.30 C ATOM 7 CA GLY A 7 6.736 4.508 -1.735 1.00 10.80 C ATOM 8 CA ALA A 8 8.976 2.860 0.856 1.00 6.90 C ATOM 9 CA ALA A 11 5.773 6.182 3.888 1.00 7.10 C ATOM 10 CA GLY A 12 2.079 6.624 4.674 1.00 4.90 C ATOM 11 CA LYS A 13 0.382 5.110 1.609 1.00 19.60 C ATOM 12 CA GLY A 14 -2.331 3.145 3.398 1.00 2.70 C ATOM 13 CA THR A 15 -3.196 6.103 5.608 1.00 0.80 C ATOM 14 CA GLN A 16 -3.884 8.364 2.619 1.00 6.60 C ATOM 15 CA ALA A 17 -5.659 5.585 0.716 1.00 19.00 C ATOM 16 CA GLN A 18 -8.478 5.741 3.260 1.00 16.50 C ATOM 17 CA PHE A 19 -8.995 9.400 2.346 1.00 24.20 C ATOM 18 CA ILE A 20 -8.786 8.971 -1.430 1.00 22.20 C ATOM 19 CA MET A 21 -11.364 6.188 -1.076 1.00 20.40 C ATOM 20 CA GLU A 22 -13.540 7.983 1.500 1.00 32.80 C ATOM 21 CA LYS A 23 -13.601 10.865 -0.965 1.00 38.80 C ATOM 22 CA TYR A 24 -13.740 9.622 -4.565 1.00 28.40 C ATOM 23 CA GLY A 25 -15.765 6.457 -3.926 1.00 28.70 C ATOM 24 CA ILE A 26 -13.285 3.917 -5.289 1.00 14.50 C ATOM 25 CA PRO A 27 -12.244 0.724 -3.452 1.00 20.70 C ATOM 26 CA GLN A 28 -8.827 0.287 -1.855 1.00 20.90 C ATOM 27 CA ILE A 29 -6.931 -2.697 -3.218 1.00 19.20 C ATOM 28 CA SER A 30 -4.257 -3.460 -0.646 1.00 10.00 C ATOM 29 CA THR A 31 -2.195 -6.568 -1.319 1.00 10.20 C ATOM 30 CA GLY A 32 -0.780 -6.448 2.227 1.00 4.60 C ATOM 31 CA ASP A 33 -4.299 -6.522 3.660 1.00 23.60 C ATOM 32 CA MET A 34 -5.294 -9.272 1.233 1.00 9.00 C ATOM 33 CA LEU A 35 -2.261 -11.453 2.034 1.00 17.80 C ATOM 34 CA ARG A 36 -2.724 -10.996 5.783 1.00 19.40 C ATOM 35 CA ALA A 37 -6.409 -11.896 5.450 1.00 15.50 C ATOM 36 CA ALA A 38 -5.526 -14.974 3.379 1.00 12.30 C ATOM 37 CA VAL A 39 -3.062 -16.124 6.027 1.00 14.30 C ATOM 38 CA LYS A 40 -5.592 -15.573 8.803 1.00 36.10 C ATOM 39 CA SER A 41 -8.404 -17.479 7.084 1.00 34.00 C ATOM 40 CA GLY A 42 -6.210 -20.091 5.395 1.00 17.40 C ATOM 41 CA SER A 43 -7.416 -19.287 1.878 1.00 17.00 C ATOM 42 CA GLU A 44 -5.761 -21.489 -0.754 1.00 31.80 C ATOM 43 CA LEU A 45 -4.901 -18.290 -2.622 1.00 24.10 C ATOM 44 CA GLY A 46 -2.478 -16.412 -0.386 1.00 19.60 C ATOM 45 CA LYS A 47 -1.925 -18.474 2.756 1.00 24.40 C ATOM 46 CA GLN A 48 1.525 -19.264 1.329 1.00 23.50 C ATOM 47 CA ALA A 49 2.575 -15.729 2.307 1.00 22.90 C ATOM 48 CA LYS A 50 2.767 -16.448 6.040 1.00 20.40 C ATOM 49 CA ASP A 51 6.475 -17.261 6.368 1.00 35.90 C ATOM 50 CA ILE A 52 7.524 -14.866 3.603 1.00 32.10 C ATOM 51 CA MET A 53 5.943 -11.803 5.213 1.00 24.20 C ATOM 52 CA ASP A 54 7.403 -12.906 8.553 1.00 31.80 C ATOM 53 CA ALA A 55 10.841 -12.858 6.933 1.00 17.50 C ATOM 54 CA GLY A 56 10.130 -9.365 5.641 1.00 10.60 C ATOM 55 CA LYS A 57 10.521 -10.554 2.061 1.00 9.80 C ATOM 56 CA LEU A 58 8.299 -10.023 -0.989 1.00 12.40 C ATOM 57 CA VAL A 59 5.727 -12.675 -1.894 1.00 18.90 C ATOM 58 CA THR A 60 5.983 -14.140 -5.405 1.00 19.60 C ATOM 59 CA ASP A 61 4.814 -11.872 -8.209 1.00 22.40 C ATOM 60 CA GLU A 62 2.490 -14.600 -9.493 1.00 35.10 C ATOM 61 CA LEU A 63 0.696 -15.021 -6.182 1.00 20.50 C ATOM 62 CA VAL A 64 -0.010 -11.319 -5.742 1.00 8.80 C ATOM 63 CA ILE A 65 -0.959 -10.841 -9.401 1.00 15.60 C ATOM 64 CA ALA A 66 -3.603 -13.557 -9.074 1.00 13.10 C ATOM 65 CA LEU A 67 -4.941 -11.908 -5.907 1.00 8.00 C ATOM 66 CA VAL A 68 -5.274 -8.526 -7.607 1.00 6.20 C ATOM 67 CA LYS A 69 -6.844 -9.961 -10.761 1.00 27.20 C ATOM 68 CA GLU A 70 -9.426 -11.737 -8.611 1.00 36.60 C ATOM 69 CA ARG A 71 -10.177 -8.566 -6.643 1.00 23.90 C ATOM 70 CA ILE A 72 -10.232 -6.242 -9.661 1.00 24.00 C ATOM 71 CA ALA A 73 -12.911 -8.365 -11.338 1.00 54.00 C ATOM 72 CA GLN A 74 -15.375 -7.356 -8.622 1.00 46.10 C ATOM 73 CA GLU A 75 -18.312 -5.172 -9.625 1.00 70.10 C ATOM 74 CA ASP A 76 -17.132 -2.503 -7.183 1.00 43.40 C ATOM 75 CA CYS A 77 -13.981 -1.915 -9.258 1.00 18.30 C ATOM 76 CA ARG A 78 -15.846 -1.362 -12.514 1.00 59.60 C ATOM 77 CA ASN A 79 -15.508 2.428 -12.311 1.00 69.50 C ATOM 78 CA GLY A 80 -12.063 2.571 -10.737 1.00 22.90 C ATOM 79 CA PHE A 81 -9.892 1.430 -7.865 1.00 26.40 C ATOM 80 CA LEU A 82 -6.861 2.344 -5.774 1.00 1.40 C ATOM 81 CA LEU A 83 -3.819 0.066 -5.893 1.00 8.40 C ATOM 82 CA ASP A 84 -2.075 0.278 -2.519 1.00 0.40 C ATOM 83 CA GLY A 85 1.103 -1.768 -2.191 1.00 16.20 C ATOM 84 CA PHE A 86 0.817 -3.113 -5.722 1.00 5.30 C ATOM 85 CA PRO A 87 2.615 -3.282 -8.082 1.00 0.40 C ATOM 86 CA ARG A 88 5.731 -3.960 -6.033 1.00 0.40 C ATOM 87 CA THR A 89 8.129 -5.095 -8.758 1.00 3.00 C ATOM 88 CA ILE A 90 8.677 -4.470 -12.464 1.00 20.90 C ATOM 89 CA PRO A 91 7.118 -7.824 -13.480 1.00 13.50 C ATOM 90 CA GLN A 92 4.053 -6.894 -11.410 1.00 11.40 C ATOM 91 CA ALA A 93 3.905 -3.602 -13.325 1.00 23.50 C ATOM 92 CA ASP A 94 4.370 -5.417 -16.657 1.00 25.80 C ATOM 93 CA ALA A 95 1.523 -7.812 -15.843 1.00 19.40 C ATOM 94 CA MET A 96 -0.841 -4.864 -15.409 1.00 33.90 C ATOM 95 CA LYS A 97 0.237 -3.507 -18.787 1.00 51.00 C ATOM 96 CA GLU A 98 -0.256 -6.865 -20.523 1.00 54.70 C ATOM 97 CA ALA A 99 -3.683 -7.196 -18.896 1.00 32.50 C ATOM 98 CA GLY A 100 -4.631 -3.719 -20.111 1.00 39.60 C ATOM 99 CA ILE A 101 -4.675 -2.186 -16.636 1.00 36.10 C ATOM 100 CA ASN A 102 -3.665 1.415 -17.198 1.00 51.10 C ATOM 101 CA VAL A 103 -3.899 3.983 -14.412 1.00 14.90 C ATOM 102 CA ASP A 104 -4.664 7.717 -14.260 1.00 38.20 C ATOM 103 CA TYR A 105 -2.344 8.758 -11.434 1.00 18.50 C ATOM 104 CA VAL A 106 0.807 7.365 -9.870 1.00 7.40 C ATOM 105 CA LEU A 107 1.490 9.010 -6.521 1.00 8.50 C ATOM 106 CA GLU A 108 4.912 8.664 -4.918 1.00 7.60 C ATOM 107 CA PHE A 109 5.176 9.091 -1.148 1.00 8.10 C ATOM 108 CA ASP A 110 8.752 10.119 -0.374 1.00 8.70 C ATOM 109 CA VAL A 111 10.151 9.506 3.101 1.00 3.40 C ATOM 110 CA PRO A 112 13.801 9.207 4.157 1.00 10.50 C ATOM 111 CA ASP A 113 14.989 5.727 5.127 1.00 17.80 C ATOM 112 CA GLU A 114 15.965 7.071 8.540 1.00 36.60 C ATOM 113 CA LEU A 115 12.369 7.908 9.506 1.00 18.50 C ATOM 114 CA ILE A 116 10.861 4.532 8.596 1.00 12.90 C ATOM 115 CA VAL A 117 11.817 2.191 11.439 1.00 1.70 C ATOM 116 CA ASP A 118 11.110 4.817 14.074 1.00 27.70 C ATOM 117 CA ARG A 119 7.747 5.642 12.530 1.00 0.50 C ATOM 118 CA ILE A 120 6.602 2.006 12.252 1.00 7.80 C ATOM 119 CA VAL A 121 7.198 1.202 15.935 1.00 18.40 C ATOM 120 CA GLY A 122 4.134 3.324 16.664 1.00 22.90 C ATOM 121 CA ARG A 123 1.857 1.578 14.161 1.00 19.20 C ATOM 122 CA ARG A 124 -1.296 -0.156 15.413 1.00 13.20 C ATOM 123 CA VAL A 125 -3.917 -1.738 13.150 1.00 8.60 C ATOM 124 CA HIS A 126 -7.464 -3.043 12.867 1.00 18.80 C ATOM 125 CA ALA A 127 -6.905 -6.219 10.847 1.00 15.00 C ATOM 126 CA PRO A 128 -10.556 -6.917 9.956 1.00 9.00 C ATOM 127 CA SER A 129 -10.834 -3.618 8.059 1.00 24.00 C ATOM 128 CA GLY A 130 -7.177 -2.874 7.363 1.00 26.40 C ATOM 129 CA ARG A 131 -7.425 0.501 9.087 1.00 3.90 C ATOM 130 CA VAL A 132 -4.115 1.791 10.430 1.00 20.80 C ATOM 131 CA TYR A 133 -3.255 4.140 13.303 1.00 8.90 C ATOM 132 CA HIS A 134 -0.207 5.637 14.985 1.00 8.70 C ATOM 133 CA VAL A 135 -0.015 6.114 18.753 1.00 7.20 C ATOM 134 CA LYS A 136 1.476 9.593 18.275 1.00 12.60 C ATOM 135 CA PHE A 137 0.962 10.809 14.695 1.00 8.00 C ATOM 136 CA ASN A 138 -2.532 9.481 13.971 1.00 17.80 C ATOM 137 CA PRO A 139 -4.048 8.053 17.176 1.00 21.30 C ATOM 138 CA PRO A 140 -7.383 6.256 17.492 1.00 31.90 C ATOM 139 CA LYS A 141 -10.096 8.480 18.966 1.00 25.60 C ATOM 140 CA VAL A 142 -10.135 6.088 21.915 1.00 18.00 C ATOM 141 CA GLU A 143 -6.767 4.754 23.080 1.00 17.60 C ATOM 142 CA GLY A 144 -6.164 1.234 21.777 1.00 8.40 C ATOM 143 CA LYS A 145 -9.557 0.935 20.061 1.00 3.40 C ATOM 144 CA ASP A 146 -10.583 0.961 16.405 1.00 10.90 C ATOM 145 CA ASP A 147 -12.684 4.046 15.633 1.00 15.30 C ATOM 146 CA THR A 149 -15.813 -1.331 15.647 1.00 15.70 C ATOM 147 CA GLY A 150 -14.263 -0.353 18.984 1.00 0.90 C ATOM 148 CA GLU A 151 -12.188 -3.529 18.831 1.00 17.60 C ATOM 149 CA GLU A 152 -8.780 -3.653 20.512 1.00 23.20 C ATOM 150 CA LEU A 153 -6.062 -2.662 18.046 1.00 22.30 C ATOM 151 CA THR A 154 -3.112 -4.950 17.357 1.00 29.40 C ATOM 152 CA THR A 155 0.503 -4.675 16.254 1.00 23.00 C ATOM 153 CA ARG A 156 1.356 -6.262 12.909 1.00 10.80 C ATOM 154 CA LYS A 157 3.385 -9.456 13.131 1.00 49.20 C ATOM 155 CA ASP A 158 5.934 -7.969 10.728 1.00 15.90 C ATOM 156 CA ASP A 159 6.321 -4.531 12.362 1.00 20.10 C ATOM 157 CA GLN A 160 9.385 -5.326 14.481 1.00 40.30 C ATOM 158 CA GLU A 161 12.628 -3.419 13.906 1.00 35.40 C ATOM 159 CA GLU A 162 14.545 -6.324 12.352 1.00 22.40 C ATOM 160 CA THR A 163 11.736 -7.162 9.908 1.00 12.60 C ATOM 161 CA VAL A 164 11.199 -3.521 8.956 1.00 6.60 C ATOM 162 CA ARG A 165 14.883 -3.201 8.060 1.00 22.80 C ATOM 163 CA LYS A 166 14.651 -6.280 5.825 1.00 5.00 C ATOM 164 CA ARG A 167 11.559 -4.887 4.108 1.00 0.40 C ATOM 165 CA LEU A 168 13.485 -1.662 3.483 1.00 16.40 C ATOM 166 CA VAL A 169 16.276 -3.618 1.792 1.00 16.10 C ATOM 167 CA GLU A 170 13.759 -5.512 -0.351 1.00 10.20 C ATOM 168 CA TYR A 171 12.107 -2.196 -1.274 1.00 10.20 C ATOM 169 CA HIS A 172 15.309 -0.654 -2.599 1.00 26.00 C ATOM 170 CA GLN A 173 16.231 -3.894 -4.357 1.00 19.00 C ATOM 171 CA MET A 174 12.896 -4.677 -5.999 1.00 2.30 C ATOM 172 CA THR A 175 10.387 -1.858 -5.647 1.00 12.70 C ATOM 173 CA ALA A 176 12.211 1.472 -5.872 1.00 4.40 C ATOM 174 CA PRO A 177 12.806 0.955 -9.627 1.00 0.40 C ATOM 175 CA LEU A 178 9.046 1.432 -10.071 1.00 3.90 C ATOM 176 CA ILE A 179 9.635 5.167 -9.594 1.00 25.40 C ATOM 177 CA GLY A 180 11.651 5.313 -12.823 1.00 14.40 C ATOM 178 CA TYR A 181 9.321 2.840 -14.527 1.00 28.60 C ATOM 179 CA TYR A 182 6.231 4.967 -13.882 1.00 16.60 C ATOM 180 CA SER A 183 8.065 8.251 -14.444 1.00 18.20 C ATOM 181 CA LYS A 184 8.793 6.933 -17.931 1.00 26.80 C ATOM 182 CA GLU A 185 5.129 6.002 -18.303 1.00 20.90 C ATOM 183 CA ALA A 186 4.239 9.579 -17.414 1.00 15.30 C ATOM 184 CA GLU A 187 6.772 10.947 -19.917 1.00 37.70 C ATOM 185 CA ALA A 188 4.974 8.860 -22.534 1.00 45.20 C ATOM 186 CA GLY A 189 1.604 10.305 -21.535 1.00 34.30 C ATOM 187 CA ASN A 190 0.309 6.982 -20.191 1.00 48.10 C ATOM 188 CA THR A 191 -0.502 8.358 -16.728 1.00 37.10 C ATOM 189 CA LYS A 192 0.004 11.359 -14.466 1.00 32.60 C ATOM 190 CA TYR A 193 2.890 11.159 -11.972 1.00 24.90 C ATOM 191 CA ALA A 194 3.202 13.148 -8.733 1.00 11.70 C ATOM 192 CA LYS A 195 5.598 12.966 -5.792 1.00 20.50 C ATOM 193 CA VAL A 196 4.584 14.137 -2.308 1.00 10.80 C ATOM 194 CA ASP A 197 6.619 14.852 0.834 1.00 12.50 C ATOM 195 CA GLY A 198 5.553 12.126 3.247 1.00 0.40 C ATOM 196 CA THR A 199 7.354 13.755 6.173 1.00 26.50 C ATOM 197 CA LYS A 200 4.571 16.314 6.586 1.00 5.40 C ATOM 198 CA PRO A 201 1.747 15.697 9.086 1.00 14.90 C ATOM 199 CA VAL A 202 -1.042 13.397 7.872 1.00 0.40 C ATOM 200 CA ALA A 203 -3.441 16.310 7.373 1.00 22.10 C ATOM 201 CA GLU A 204 -0.948 18.213 5.226 1.00 28.80 C ATOM 202 CA VAL A 205 -0.213 15.223 3.001 1.00 21.10 C ATOM 203 CA ARG A 206 -3.958 14.826 2.526 1.00 3.70 C ATOM 204 CA ALA A 207 -4.140 18.474 1.473 1.00 21.40 C ATOM 205 CA ASP A 208 -1.238 18.016 -0.943 1.00 28.80 C ATOM 206 CA LEU A 209 -2.989 15.012 -2.486 1.00 4.40 C ATOM 207 CA GLU A 210 -6.189 17.047 -2.697 1.00 26.50 C ATOM 208 CA LYS A 211 -4.412 19.662 -4.812 1.00 52.40 C ATOM 209 CA ILE A 212 -2.998 16.989 -7.119 1.00 40.00 C ATOM 210 CA LEU A 213 -6.187 14.958 -7.589 1.00 48.50 C ATOM 211 CA GLY A 214 -8.517 17.952 -7.810 1.00 87.20 C ENDMDL MODEL 11 ATOM 1 CA MET A 1 -10.319 6.769 -11.745 1.00 40.90 C ATOM 2 CA ARG A 2 -7.343 4.474 -11.198 1.00 31.40 C ATOM 3 CA ILE A 3 -4.431 5.312 -8.906 1.00 8.40 C ATOM 4 CA ILE A 4 -1.226 3.585 -7.826 1.00 24.50 C ATOM 5 CA LEU A 5 0.425 4.521 -4.524 1.00 9.80 C ATOM 6 CA LEU A 6 4.215 4.185 -4.535 1.00 3.30 C ATOM 7 CA GLY A 7 6.791 4.517 -1.776 1.00 10.80 C ATOM 8 CA ALA A 8 8.962 2.992 0.930 1.00 6.90 C ATOM 9 CA ALA A 11 5.780 6.121 3.881 1.00 7.10 C ATOM 10 CA GLY A 12 2.071 6.690 4.612 1.00 4.90 C ATOM 11 CA LYS A 13 0.362 5.085 1.604 1.00 19.60 C ATOM 12 CA GLY A 14 -2.347 3.163 3.465 1.00 2.70 C ATOM 13 CA THR A 15 -3.191 6.160 5.661 1.00 0.80 C ATOM 14 CA GLN A 16 -3.959 8.380 2.664 1.00 6.60 C ATOM 15 CA ALA A 17 -5.630 5.542 0.730 1.00 19.00 C ATOM 16 CA GLN A 18 -8.428 5.704 3.157 1.00 16.50 C ATOM 17 CA PHE A 19 -9.013 9.386 2.415 1.00 24.20 C ATOM 18 CA ILE A 20 -8.917 8.929 -1.371 1.00 22.20 C ATOM 19 CA MET A 21 -11.376 6.035 -1.017 1.00 20.40 C ATOM 20 CA GLU A 22 -13.841 7.795 1.291 1.00 32.80 C ATOM 21 CA LYS A 23 -13.569 10.905 -0.844 1.00 38.80 C ATOM 22 CA TYR A 24 -13.585 9.817 -4.469 1.00 28.40 C ATOM 23 CA GLY A 25 -15.562 6.639 -3.787 1.00 28.70 C ATOM 24 CA ILE A 26 -13.178 4.049 -5.249 1.00 14.50 C ATOM 25 CA PRO A 27 -12.203 0.816 -3.450 1.00 20.70 C ATOM 26 CA GLN A 28 -8.779 0.320 -1.839 1.00 20.90 C ATOM 27 CA ILE A 29 -6.947 -2.692 -3.299 1.00 19.20 C ATOM 28 CA SER A 30 -4.323 -3.475 -0.679 1.00 10.00 C ATOM 29 CA THR A 31 -2.136 -6.500 -1.362 1.00 10.20 C ATOM 30 CA GLY A 32 -0.795 -6.370 2.214 1.00 4.60 C ATOM 31 CA ASP A 33 -4.299 -6.504 3.662 1.00 23.60 C ATOM 32 CA MET A 34 -5.327 -9.177 1.216 1.00 9.00 C ATOM 33 CA LEU A 35 -2.307 -11.374 2.019 1.00 17.80 C ATOM 34 CA ARG A 36 -2.704 -10.970 5.786 1.00 19.40 C ATOM 35 CA ALA A 37 -6.412 -11.848 5.441 1.00 15.50 C ATOM 36 CA ALA A 38 -5.603 -14.965 3.398 1.00 12.30 C ATOM 37 CA VAL A 39 -3.094 -16.070 6.037 1.00 14.30 C ATOM 38 CA LYS A 40 -5.578 -15.410 8.840 1.00 36.10 C ATOM 39 CA SER A 41 -8.387 -17.404 7.232 1.00 34.00 C ATOM 40 CA GLY A 42 -6.109 -20.026 5.651 1.00 17.40 C ATOM 41 CA SER A 43 -7.417 -19.260 2.152 1.00 17.00 C ATOM 42 CA GLU A 44 -5.816 -21.399 -0.562 1.00 31.80 C ATOM 43 CA LEU A 45 -5.027 -18.245 -2.545 1.00 24.10 C ATOM 44 CA GLY A 46 -2.508 -16.478 -0.317 1.00 19.60 C ATOM 45 CA LYS A 47 -1.953 -18.495 2.852 1.00 24.40 C ATOM 46 CA GLN A 48 1.453 -19.226 1.340 1.00 23.50 C ATOM 47 CA ALA A 49 2.574 -15.703 2.270 1.00 22.90 C ATOM 48 CA LYS A 50 2.746 -16.375 5.986 1.00 20.40 C ATOM 49 CA ASP A 51 6.434 -17.239 6.383 1.00 35.90 C ATOM 50 CA ILE A 52 7.555 -14.892 3.612 1.00 32.10 C ATOM 51 CA MET A 53 5.930 -11.881 5.213 1.00 24.20 C ATOM 52 CA ASP A 54 7.411 -12.885 8.567 1.00 31.80 C ATOM 53 CA ALA A 55 10.887 -12.848 7.018 1.00 17.50 C ATOM 54 CA GLY A 56 10.225 -9.394 5.640 1.00 10.60 C ATOM 55 CA LYS A 57 10.553 -10.589 2.062 1.00 9.80 C ATOM 56 CA LEU A 58 8.297 -10.015 -0.969 1.00 12.40 C ATOM 57 CA VAL A 59 5.692 -12.633 -1.909 1.00 18.90 C ATOM 58 CA THR A 60 5.974 -14.101 -5.429 1.00 19.60 C ATOM 59 CA ASP A 61 4.701 -11.877 -8.214 1.00 22.40 C ATOM 60 CA GLU A 62 2.622 -14.891 -9.332 1.00 35.10 C ATOM 61 CA LEU A 63 0.650 -15.080 -6.105 1.00 20.50 C ATOM 62 CA VAL A 64 -0.052 -11.371 -5.725 1.00 8.80 C ATOM 63 CA ILE A 65 -1.018 -10.889 -9.369 1.00 15.60 C ATOM 64 CA ALA A 66 -3.618 -13.637 -8.961 1.00 13.10 C ATOM 65 CA LEU A 67 -5.027 -11.952 -5.866 1.00 8.00 C ATOM 66 CA VAL A 68 -5.383 -8.564 -7.522 1.00 6.20 C ATOM 67 CA LYS A 69 -6.935 -9.998 -10.672 1.00 27.20 C ATOM 68 CA GLU A 70 -9.520 -11.744 -8.591 1.00 36.60 C ATOM 69 CA ARG A 71 -10.236 -8.612 -6.533 1.00 23.90 C ATOM 70 CA ILE A 72 -10.264 -6.240 -9.529 1.00 24.00 C ATOM 71 CA ALA A 73 -12.847 -8.398 -11.306 1.00 54.00 C ATOM 72 CA GLN A 74 -15.470 -7.505 -8.714 1.00 46.10 C ATOM 73 CA GLU A 75 -18.396 -5.206 -9.515 1.00 70.10 C ATOM 74 CA ASP A 76 -17.092 -2.513 -7.149 1.00 43.40 C ATOM 75 CA CYS A 77 -13.948 -1.927 -9.270 1.00 18.30 C ATOM 76 CA ARG A 78 -15.745 -1.313 -12.576 1.00 59.60 C ATOM 77 CA ASN A 79 -15.440 2.465 -12.276 1.00 69.50 C ATOM 78 CA GLY A 80 -11.946 2.575 -10.830 1.00 22.90 C ATOM 79 CA PHE A 81 -9.881 1.583 -7.822 1.00 26.40 C ATOM 80 CA LEU A 82 -6.806 2.415 -5.763 1.00 1.40 C ATOM 81 CA LEU A 83 -3.831 0.071 -5.863 1.00 8.40 C ATOM 82 CA ASP A 84 -2.024 0.293 -2.522 1.00 0.40 C ATOM 83 CA GLY A 85 1.148 -1.779 -2.223 1.00 16.20 C ATOM 84 CA PHE A 86 0.756 -3.090 -5.758 1.00 5.30 C ATOM 85 CA PRO A 87 2.565 -3.271 -8.103 1.00 0.40 C ATOM 86 CA ARG A 88 5.651 -4.043 -6.049 1.00 0.40 C ATOM 87 CA THR A 89 8.070 -5.097 -8.773 1.00 3.00 C ATOM 88 CA ILE A 90 8.644 -4.493 -12.451 1.00 20.90 C ATOM 89 CA PRO A 91 7.119 -7.854 -13.382 1.00 13.50 C ATOM 90 CA GLN A 92 4.026 -6.861 -11.404 1.00 11.40 C ATOM 91 CA ALA A 93 3.839 -3.561 -13.343 1.00 23.50 C ATOM 92 CA ASP A 94 4.380 -5.447 -16.635 1.00 25.80 C ATOM 93 CA ALA A 95 1.550 -7.866 -15.856 1.00 19.40 C ATOM 94 CA MET A 96 -0.816 -4.965 -15.393 1.00 33.90 C ATOM 95 CA LYS A 97 0.237 -3.582 -18.749 1.00 51.00 C ATOM 96 CA GLU A 98 -0.214 -6.964 -20.419 1.00 54.70 C ATOM 97 CA ALA A 99 -3.641 -7.240 -18.806 1.00 32.50 C ATOM 98 CA GLY A 100 -4.711 -3.782 -20.014 1.00 39.60 C ATOM 99 CA ILE A 101 -4.754 -2.188 -16.594 1.00 36.10 C ATOM 100 CA ASN A 102 -3.648 1.375 -17.221 1.00 51.10 C ATOM 101 CA VAL A 103 -3.949 3.990 -14.465 1.00 14.90 C ATOM 102 CA ASP A 104 -4.650 7.718 -14.299 1.00 38.20 C ATOM 103 CA TYR A 105 -2.368 8.693 -11.401 1.00 18.50 C ATOM 104 CA VAL A 106 0.816 7.261 -9.893 1.00 7.40 C ATOM 105 CA LEU A 107 1.440 8.954 -6.535 1.00 8.50 C ATOM 106 CA GLU A 108 4.900 8.646 -4.977 1.00 7.60 C ATOM 107 CA PHE A 109 5.185 9.101 -1.181 1.00 8.10 C ATOM 108 CA ASP A 110 8.729 10.165 -0.340 1.00 8.70 C ATOM 109 CA VAL A 111 10.121 9.527 3.130 1.00 3.40 C ATOM 110 CA PRO A 112 13.812 9.261 4.109 1.00 10.50 C ATOM 111 CA ASP A 113 14.957 5.762 5.028 1.00 17.80 C ATOM 112 CA GLU A 114 15.952 7.088 8.442 1.00 36.60 C ATOM 113 CA LEU A 115 12.420 7.891 9.506 1.00 18.50 C ATOM 114 CA ILE A 116 10.990 4.491 8.598 1.00 12.90 C ATOM 115 CA VAL A 117 11.856 2.202 11.508 1.00 1.70 C ATOM 116 CA ASP A 118 10.977 4.735 14.212 1.00 27.70 C ATOM 117 CA ARG A 119 7.731 5.565 12.497 1.00 0.50 C ATOM 118 CA ILE A 120 6.538 1.932 12.151 1.00 7.80 C ATOM 119 CA VAL A 121 7.010 0.930 15.807 1.00 18.40 C ATOM 120 CA GLY A 122 4.149 3.265 16.638 1.00 22.90 C ATOM 121 CA ARG A 123 1.879 1.528 14.145 1.00 19.20 C ATOM 122 CA ARG A 124 -1.323 -0.165 15.347 1.00 13.20 C ATOM 123 CA VAL A 125 -3.967 -1.714 13.104 1.00 8.60 C ATOM 124 CA HIS A 126 -7.527 -2.902 12.786 1.00 18.80 C ATOM 125 CA ALA A 127 -7.077 -5.968 10.618 1.00 15.00 C ATOM 126 CA PRO A 128 -10.725 -6.530 9.660 1.00 9.00 C ATOM 127 CA SER A 129 -10.987 -3.138 7.929 1.00 24.00 C ATOM 128 CA GLY A 130 -7.330 -2.519 7.173 1.00 26.40 C ATOM 129 CA ARG A 131 -7.494 0.817 9.022 1.00 3.90 C ATOM 130 CA VAL A 132 -4.122 1.890 10.452 1.00 20.80 C ATOM 131 CA TYR A 133 -3.147 4.245 13.316 1.00 8.90 C ATOM 132 CA HIS A 134 -0.037 5.599 15.032 1.00 8.70 C ATOM 133 CA VAL A 135 0.086 6.061 18.783 1.00 7.20 C ATOM 134 CA LYS A 136 1.683 9.533 18.400 1.00 12.60 C ATOM 135 CA PHE A 137 1.137 10.705 14.825 1.00 8.00 C ATOM 136 CA ASN A 138 -2.387 9.469 14.153 1.00 17.80 C ATOM 137 CA PRO A 139 -3.887 8.013 17.322 1.00 21.30 C ATOM 138 CA PRO A 140 -7.296 6.329 17.479 1.00 31.90 C ATOM 139 CA LYS A 141 -10.053 8.463 19.018 1.00 25.60 C ATOM 140 CA VAL A 142 -10.117 5.986 21.893 1.00 18.00 C ATOM 141 CA GLU A 143 -6.821 4.537 23.090 1.00 17.60 C ATOM 142 CA GLY A 144 -6.231 1.030 21.764 1.00 8.40 C ATOM 143 CA LYS A 145 -9.584 0.875 19.936 1.00 3.40 C ATOM 144 CA ASP A 146 -10.609 0.984 16.290 1.00 10.90 C ATOM 145 CA ASP A 147 -12.657 4.160 15.646 1.00 15.30 C ATOM 146 CA THR A 149 -15.880 -0.922 15.432 1.00 15.70 C ATOM 147 CA GLY A 150 -14.408 -0.382 18.903 1.00 0.90 C ATOM 148 CA GLU A 151 -12.393 -3.596 18.602 1.00 17.60 C ATOM 149 CA GLU A 152 -8.940 -3.822 20.188 1.00 23.20 C ATOM 150 CA LEU A 153 -6.182 -2.656 17.818 1.00 22.30 C ATOM 151 CA THR A 154 -3.241 -5.005 17.172 1.00 29.40 C ATOM 152 CA THR A 155 0.404 -4.746 16.170 1.00 23.00 C ATOM 153 CA ARG A 156 1.417 -6.395 12.897 1.00 10.80 C ATOM 154 CA LYS A 157 3.531 -9.509 13.199 1.00 49.20 C ATOM 155 CA ASP A 158 5.951 -8.002 10.681 1.00 15.90 C ATOM 156 CA ASP A 159 6.342 -4.546 12.265 1.00 20.10 C ATOM 157 CA GLN A 160 9.452 -5.491 14.333 1.00 40.30 C ATOM 158 CA GLU A 161 12.642 -3.474 13.775 1.00 35.40 C ATOM 159 CA GLU A 162 14.702 -6.282 12.225 1.00 22.40 C ATOM 160 CA THR A 163 11.869 -7.126 9.813 1.00 12.60 C ATOM 161 CA VAL A 164 11.308 -3.498 8.830 1.00 6.60 C ATOM 162 CA ARG A 165 15.002 -3.292 8.006 1.00 22.80 C ATOM 163 CA LYS A 166 14.695 -6.294 5.701 1.00 5.00 C ATOM 164 CA ARG A 167 11.657 -4.811 4.006 1.00 0.40 C ATOM 165 CA LEU A 168 13.587 -1.621 3.341 1.00 16.40 C ATOM 166 CA VAL A 169 16.369 -3.558 1.628 1.00 16.10 C ATOM 167 CA GLU A 170 13.865 -5.482 -0.513 1.00 10.20 C ATOM 168 CA TYR A 171 12.132 -2.205 -1.288 1.00 10.20 C ATOM 169 CA HIS A 172 15.318 -0.659 -2.678 1.00 26.00 C ATOM 170 CA GLN A 173 16.203 -3.883 -4.533 1.00 19.00 C ATOM 171 CA MET A 174 12.829 -4.626 -6.164 1.00 2.30 C ATOM 172 CA THR A 175 10.318 -1.793 -5.692 1.00 12.70 C ATOM 173 CA ALA A 176 12.268 1.492 -5.873 1.00 4.40 C ATOM 174 CA PRO A 177 12.786 0.972 -9.628 1.00 0.40 C ATOM 175 CA LEU A 178 9.016 1.457 -10.137 1.00 3.90 C ATOM 176 CA ILE A 179 9.690 5.163 -9.562 1.00 25.40 C ATOM 177 CA GLY A 180 11.692 5.227 -12.816 1.00 14.40 C ATOM 178 CA TYR A 181 9.296 2.832 -14.535 1.00 28.60 C ATOM 179 CA TYR A 182 6.197 4.974 -13.906 1.00 16.60 C ATOM 180 CA SER A 183 8.030 8.267 -14.423 1.00 18.20 C ATOM 181 CA LYS A 184 8.869 6.973 -17.878 1.00 26.80 C ATOM 182 CA GLU A 185 5.204 6.026 -18.203 1.00 20.90 C ATOM 183 CA ALA A 186 4.252 9.615 -17.399 1.00 15.30 C ATOM 184 CA GLU A 187 6.843 10.923 -19.891 1.00 37.70 C ATOM 185 CA ALA A 188 5.121 8.776 -22.504 1.00 45.20 C ATOM 186 CA GLY A 189 1.759 10.316 -21.641 1.00 34.30 C ATOM 187 CA ASN A 190 0.317 7.042 -20.299 1.00 48.10 C ATOM 188 CA THR A 191 -0.484 8.354 -16.781 1.00 37.10 C ATOM 189 CA LYS A 192 0.050 11.336 -14.468 1.00 32.60 C ATOM 190 CA TYR A 193 2.908 11.112 -11.948 1.00 24.90 C ATOM 191 CA ALA A 194 3.227 13.116 -8.714 1.00 11.70 C ATOM 192 CA LYS A 195 5.606 12.952 -5.766 1.00 20.50 C ATOM 193 CA VAL A 196 4.520 14.079 -2.296 1.00 10.80 C ATOM 194 CA ASP A 197 6.628 14.820 0.789 1.00 12.50 C ATOM 195 CA GLY A 198 5.571 12.095 3.224 1.00 0.40 C ATOM 196 CA THR A 199 7.348 13.729 6.176 1.00 26.50 C ATOM 197 CA LYS A 200 4.620 16.356 6.597 1.00 5.40 C ATOM 198 CA PRO A 201 1.778 15.783 9.060 1.00 14.90 C ATOM 199 CA VAL A 202 -0.998 13.480 7.857 1.00 0.40 C ATOM 200 CA ALA A 203 -3.446 16.355 7.306 1.00 22.10 C ATOM 201 CA GLU A 204 -0.951 18.254 5.179 1.00 28.80 C ATOM 202 CA VAL A 205 -0.224 15.220 3.070 1.00 21.10 C ATOM 203 CA ARG A 206 -3.967 14.826 2.644 1.00 3.70 C ATOM 204 CA ALA A 207 -4.180 18.458 1.555 1.00 21.40 C ATOM 205 CA ASP A 208 -1.378 18.081 -0.981 1.00 28.80 C ATOM 206 CA LEU A 209 -3.055 15.018 -2.485 1.00 4.40 C ATOM 207 CA GLU A 210 -6.338 16.883 -2.845 1.00 26.50 C ATOM 208 CA LYS A 211 -4.532 19.528 -4.885 1.00 52.40 C ATOM 209 CA ILE A 212 -3.126 16.827 -7.129 1.00 40.00 C ATOM 210 CA LEU A 213 -6.336 14.832 -7.519 1.00 48.50 C ATOM 211 CA GLY A 214 -8.884 17.670 -7.575 1.00 87.20 C ENDMDL MODEL 12 ATOM 1 CA MET A 1 -10.265 7.187 -11.463 1.00 40.90 C ATOM 2 CA ARG A 2 -7.339 4.779 -11.144 1.00 31.40 C ATOM 3 CA ILE A 3 -4.385 5.379 -8.865 1.00 8.40 C ATOM 4 CA ILE A 4 -1.178 3.668 -7.810 1.00 24.50 C ATOM 5 CA LEU A 5 0.540 4.529 -4.528 1.00 9.80 C ATOM 6 CA LEU A 6 4.348 4.217 -4.552 1.00 3.30 C ATOM 7 CA GLY A 7 6.713 4.420 -1.607 1.00 10.80 C ATOM 8 CA ALA A 8 8.957 2.759 0.953 1.00 6.90 C ATOM 9 CA ALA A 11 5.701 5.977 4.038 1.00 7.10 C ATOM 10 CA GLY A 12 1.992 6.544 4.781 1.00 4.90 C ATOM 11 CA LYS A 13 0.329 4.990 1.732 1.00 19.60 C ATOM 12 CA GLY A 14 -2.395 3.101 3.564 1.00 2.70 C ATOM 13 CA THR A 15 -3.070 6.043 5.820 1.00 0.80 C ATOM 14 CA GLN A 16 -3.629 8.362 2.856 1.00 6.60 C ATOM 15 CA ALA A 17 -5.460 5.703 0.866 1.00 19.00 C ATOM 16 CA GLN A 18 -8.254 5.816 3.449 1.00 16.50 C ATOM 17 CA PHE A 19 -9.037 9.411 2.530 1.00 24.20 C ATOM 18 CA ILE A 20 -8.906 8.908 -1.238 1.00 22.20 C ATOM 19 CA MET A 21 -11.328 6.052 -1.052 1.00 20.40 C ATOM 20 CA GLU A 22 -13.829 7.949 1.103 1.00 32.80 C ATOM 21 CA LYS A 23 -13.551 11.106 -0.972 1.00 38.80 C ATOM 22 CA TYR A 24 -13.465 9.708 -4.499 1.00 28.40 C ATOM 23 CA GLY A 25 -15.487 6.583 -3.737 1.00 28.70 C ATOM 24 CA ILE A 26 -13.073 4.073 -5.268 1.00 14.50 C ATOM 25 CA PRO A 27 -12.069 0.781 -3.583 1.00 20.70 C ATOM 26 CA GLN A 28 -8.669 0.457 -1.965 1.00 20.90 C ATOM 27 CA ILE A 29 -6.801 -2.619 -3.207 1.00 19.20 C ATOM 28 CA SER A 30 -4.168 -3.447 -0.580 1.00 10.00 C ATOM 29 CA THR A 31 -2.042 -6.518 -1.167 1.00 10.20 C ATOM 30 CA GLY A 32 -0.757 -6.370 2.412 1.00 4.60 C ATOM 31 CA ASP A 33 -4.352 -6.476 3.652 1.00 23.60 C ATOM 32 CA MET A 34 -5.449 -9.317 1.317 1.00 9.00 C ATOM 33 CA LEU A 35 -2.430 -11.422 2.205 1.00 17.80 C ATOM 34 CA ARG A 36 -2.844 -10.894 5.933 1.00 19.40 C ATOM 35 CA ALA A 37 -6.536 -11.788 5.586 1.00 15.50 C ATOM 36 CA ALA A 38 -5.958 -14.969 3.543 1.00 12.30 C ATOM 37 CA VAL A 39 -3.494 -16.069 6.199 1.00 14.30 C ATOM 38 CA LYS A 40 -6.064 -15.296 8.872 1.00 36.10 C ATOM 39 CA SER A 41 -8.969 -17.120 7.204 1.00 34.00 C ATOM 40 CA GLY A 42 -6.819 -19.815 5.613 1.00 17.40 C ATOM 41 CA SER A 43 -7.947 -18.981 2.067 1.00 17.00 C ATOM 42 CA GLU A 44 -6.407 -21.260 -0.549 1.00 31.80 C ATOM 43 CA LEU A 45 -5.133 -18.255 -2.486 1.00 24.10 C ATOM 44 CA GLY A 46 -2.863 -16.574 0.048 1.00 19.60 C ATOM 45 CA LYS A 47 -2.560 -18.676 3.201 1.00 24.40 C ATOM 46 CA GLN A 48 0.980 -19.573 2.101 1.00 23.50 C ATOM 47 CA ALA A 49 2.083 -15.967 2.813 1.00 22.90 C ATOM 48 CA LYS A 50 2.458 -16.448 6.549 1.00 20.40 C ATOM 49 CA ASP A 51 6.185 -17.199 6.811 1.00 35.90 C ATOM 50 CA ILE A 52 7.358 -14.961 3.954 1.00 32.10 C ATOM 51 CA MET A 53 5.832 -11.823 5.430 1.00 24.20 C ATOM 52 CA ASP A 54 7.241 -12.657 8.830 1.00 31.80 C ATOM 53 CA ALA A 55 10.724 -12.940 7.286 1.00 17.50 C ATOM 54 CA GLY A 56 10.464 -9.410 5.824 1.00 10.60 C ATOM 55 CA LYS A 57 10.534 -10.860 2.290 1.00 9.80 C ATOM 56 CA LEU A 58 8.315 -10.258 -0.740 1.00 12.40 C ATOM 57 CA VAL A 59 5.750 -12.891 -1.658 1.00 18.90 C ATOM 58 CA THR A 60 6.015 -14.436 -5.158 1.00 19.60 C ATOM 59 CA ASP A 61 4.859 -12.317 -8.090 1.00 22.40 C ATOM 60 CA GLU A 62 2.416 -14.952 -9.275 1.00 35.10 C ATOM 61 CA LEU A 63 0.594 -15.120 -5.925 1.00 20.50 C ATOM 62 CA VAL A 64 -0.043 -11.384 -5.634 1.00 8.80 C ATOM 63 CA ILE A 65 -0.854 -11.013 -9.359 1.00 15.60 C ATOM 64 CA ALA A 66 -3.561 -13.688 -8.793 1.00 13.10 C ATOM 65 CA LEU A 67 -4.897 -11.905 -5.687 1.00 8.00 C ATOM 66 CA VAL A 68 -5.115 -8.536 -7.457 1.00 6.20 C ATOM 67 CA LYS A 69 -6.603 -9.994 -10.620 1.00 27.20 C ATOM 68 CA GLU A 70 -9.340 -11.686 -8.649 1.00 36.60 C ATOM 69 CA ARG A 71 -9.985 -8.673 -6.422 1.00 23.90 C ATOM 70 CA ILE A 72 -10.051 -6.166 -9.259 1.00 24.00 C ATOM 71 CA ALA A 73 -12.578 -8.107 -11.363 1.00 54.00 C ATOM 72 CA GLN A 74 -15.124 -7.373 -8.632 1.00 46.10 C ATOM 73 CA GLU A 75 -17.722 -4.841 -9.632 1.00 70.10 C ATOM 74 CA ASP A 76 -16.919 -2.299 -6.923 1.00 43.40 C ATOM 75 CA CYS A 77 -13.824 -1.548 -9.058 1.00 18.30 C ATOM 76 CA ARG A 78 -15.950 -0.788 -12.077 1.00 59.60 C ATOM 77 CA ASN A 79 -15.460 2.988 -11.852 1.00 69.50 C ATOM 78 CA GLY A 80 -11.903 3.070 -10.551 1.00 22.90 C ATOM 79 CA PHE A 81 -9.697 1.723 -7.801 1.00 26.40 C ATOM 80 CA LEU A 82 -6.612 2.555 -5.765 1.00 1.40 C ATOM 81 CA LEU A 83 -3.689 0.139 -5.779 1.00 8.40 C ATOM 82 CA ASP A 84 -1.840 0.207 -2.496 1.00 0.40 C ATOM 83 CA GLY A 85 1.137 -2.135 -2.348 1.00 16.20 C ATOM 84 CA PHE A 86 0.846 -3.316 -5.944 1.00 5.30 C ATOM 85 CA PRO A 87 2.752 -3.373 -8.217 1.00 0.40 C ATOM 86 CA ARG A 88 5.705 -4.196 -5.954 1.00 0.40 C ATOM 87 CA THR A 89 8.151 -5.440 -8.607 1.00 3.00 C ATOM 88 CA ILE A 90 8.782 -4.719 -12.260 1.00 20.90 C ATOM 89 CA PRO A 91 7.225 -8.021 -13.400 1.00 13.50 C ATOM 90 CA GLN A 92 4.119 -7.132 -11.386 1.00 11.40 C ATOM 91 CA ALA A 93 4.004 -3.821 -13.264 1.00 23.50 C ATOM 92 CA ASP A 94 4.612 -5.547 -16.636 1.00 25.80 C ATOM 93 CA ALA A 95 1.851 -8.034 -15.793 1.00 19.40 C ATOM 94 CA MET A 96 -0.745 -5.286 -15.481 1.00 33.90 C ATOM 95 CA LYS A 97 0.497 -3.151 -18.374 1.00 51.00 C ATOM 96 CA GLU A 98 0.140 -6.254 -20.517 1.00 54.70 C ATOM 97 CA ALA A 99 -3.355 -7.001 -19.265 1.00 32.50 C ATOM 98 CA GLY A 100 -4.223 -3.509 -20.543 1.00 39.60 C ATOM 99 CA ILE A 101 -4.631 -1.935 -17.124 1.00 36.10 C ATOM 100 CA ASN A 102 -3.682 1.761 -17.344 1.00 51.10 C ATOM 101 CA VAL A 103 -3.952 4.250 -14.447 1.00 14.90 C ATOM 102 CA ASP A 104 -4.626 7.977 -14.218 1.00 38.20 C ATOM 103 CA TYR A 105 -2.257 8.830 -11.363 1.00 18.50 C ATOM 104 CA VAL A 106 0.909 7.428 -9.883 1.00 7.40 C ATOM 105 CA LEU A 107 1.560 9.004 -6.497 1.00 8.50 C ATOM 106 CA GLU A 108 4.996 8.801 -4.866 1.00 7.60 C ATOM 107 CA PHE A 109 5.488 9.236 -1.111 1.00 8.10 C ATOM 108 CA ASP A 110 8.939 10.668 -0.396 1.00 8.70 C ATOM 109 CA VAL A 111 10.092 9.674 3.102 1.00 3.40 C ATOM 110 CA PRO A 112 13.607 9.354 4.605 1.00 10.50 C ATOM 111 CA ASP A 113 14.622 5.820 5.528 1.00 17.80 C ATOM 112 CA GLU A 114 15.558 7.054 9.023 1.00 36.60 C ATOM 113 CA LEU A 115 11.855 7.670 9.820 1.00 18.50 C ATOM 114 CA ILE A 116 10.674 4.157 8.924 1.00 12.90 C ATOM 115 CA VAL A 117 11.456 2.062 12.013 1.00 1.70 C ATOM 116 CA ASP A 118 9.816 4.316 14.606 1.00 27.70 C ATOM 117 CA ARG A 119 6.746 4.732 12.419 1.00 0.50 C ATOM 118 CA ILE A 120 6.377 1.000 12.145 1.00 7.80 C ATOM 119 CA VAL A 121 7.053 -0.005 15.754 1.00 18.40 C ATOM 120 CA GLY A 122 4.219 2.328 16.811 1.00 22.90 C ATOM 121 CA ARG A 123 1.754 1.079 14.198 1.00 19.20 C ATOM 122 CA ARG A 124 -1.533 -0.401 15.441 1.00 13.20 C ATOM 123 CA VAL A 125 -4.148 -1.728 13.070 1.00 8.60 C ATOM 124 CA HIS A 126 -7.794 -2.687 12.715 1.00 18.80 C ATOM 125 CA ALA A 127 -7.549 -5.908 10.684 1.00 15.00 C ATOM 126 CA PRO A 128 -11.173 -6.161 9.503 1.00 9.00 C ATOM 127 CA SER A 129 -11.043 -2.807 7.660 1.00 24.00 C ATOM 128 CA GLY A 130 -7.295 -2.324 7.300 1.00 26.40 C ATOM 129 CA ARG A 131 -7.416 1.067 8.999 1.00 3.90 C ATOM 130 CA VAL A 132 -4.069 2.029 10.506 1.00 20.80 C ATOM 131 CA TYR A 133 -3.040 4.215 13.442 1.00 8.90 C ATOM 132 CA HIS A 134 0.089 5.334 15.247 1.00 8.70 C ATOM 133 CA VAL A 135 0.336 5.437 19.037 1.00 7.20 C ATOM 134 CA LYS A 136 2.165 8.777 18.899 1.00 12.60 C ATOM 135 CA PHE A 137 2.022 10.267 15.427 1.00 8.00 C ATOM 136 CA ASN A 138 -1.561 9.431 14.484 1.00 17.80 C ATOM 137 CA PRO A 139 -3.572 8.035 17.425 1.00 21.30 C ATOM 138 CA PRO A 140 -7.219 6.856 17.319 1.00 31.90 C ATOM 139 CA LYS A 141 -9.832 9.050 19.051 1.00 25.60 C ATOM 140 CA VAL A 142 -9.945 6.568 21.919 1.00 18.00 C ATOM 141 CA GLU A 143 -6.703 4.814 22.866 1.00 17.60 C ATOM 142 CA GLY A 144 -6.240 1.301 21.467 1.00 8.40 C ATOM 143 CA LYS A 145 -9.633 1.376 19.748 1.00 3.40 C ATOM 144 CA ASP A 146 -10.635 1.676 16.107 1.00 10.90 C ATOM 145 CA ASP A 147 -12.473 4.927 15.284 1.00 15.30 C ATOM 146 CA THR A 149 -16.047 0.196 15.054 1.00 15.70 C ATOM 147 CA GLY A 150 -14.608 0.852 18.505 1.00 0.90 C ATOM 148 CA GLU A 151 -12.912 -2.522 18.194 1.00 17.60 C ATOM 149 CA GLU A 152 -9.619 -3.287 19.952 1.00 23.20 C ATOM 150 CA LEU A 153 -6.650 -2.435 17.723 1.00 22.30 C ATOM 151 CA THR A 154 -3.844 -4.944 17.196 1.00 29.40 C ATOM 152 CA THR A 155 -0.140 -4.913 16.284 1.00 23.00 C ATOM 153 CA ARG A 156 1.184 -6.724 13.209 1.00 10.80 C ATOM 154 CA LYS A 157 3.476 -9.679 13.830 1.00 49.20 C ATOM 155 CA ASP A 158 5.915 -8.434 11.176 1.00 15.90 C ATOM 156 CA ASP A 159 6.214 -4.925 12.686 1.00 20.10 C ATOM 157 CA GLN A 160 9.408 -5.378 14.731 1.00 40.30 C ATOM 158 CA GLU A 161 12.503 -3.298 13.909 1.00 35.40 C ATOM 159 CA GLU A 162 14.586 -6.205 12.610 1.00 22.40 C ATOM 160 CA THR A 163 11.800 -7.177 10.206 1.00 12.60 C ATOM 161 CA VAL A 164 11.311 -3.593 9.080 1.00 6.60 C ATOM 162 CA ARG A 165 14.996 -3.412 8.169 1.00 22.80 C ATOM 163 CA LYS A 166 14.722 -6.404 5.868 1.00 5.00 C ATOM 164 CA ARG A 167 11.722 -4.883 4.072 1.00 0.40 C ATOM 165 CA LEU A 168 13.591 -1.648 3.432 1.00 16.40 C ATOM 166 CA VAL A 169 16.442 -3.565 1.775 1.00 16.10 C ATOM 167 CA GLU A 170 13.950 -5.520 -0.347 1.00 10.20 C ATOM 168 CA TYR A 171 12.260 -2.225 -1.164 1.00 10.20 C ATOM 169 CA HIS A 172 15.348 -0.442 -2.437 1.00 26.00 C ATOM 170 CA GLN A 173 16.347 -3.541 -4.438 1.00 19.00 C ATOM 171 CA MET A 174 13.036 -4.701 -5.952 1.00 2.30 C ATOM 172 CA THR A 175 10.538 -1.921 -5.541 1.00 12.70 C ATOM 173 CA ALA A 176 12.370 1.403 -5.947 1.00 4.40 C ATOM 174 CA PRO A 177 12.822 0.856 -9.708 1.00 0.40 C ATOM 175 CA LEU A 178 9.043 1.359 -10.156 1.00 3.90 C ATOM 176 CA ILE A 179 9.578 5.121 -9.734 1.00 25.40 C ATOM 177 CA GLY A 180 11.502 5.105 -13.024 1.00 14.40 C ATOM 178 CA TYR A 181 8.993 2.689 -14.508 1.00 28.60 C ATOM 179 CA TYR A 182 6.046 5.017 -14.029 1.00 16.60 C ATOM 180 CA SER A 183 7.995 8.215 -14.618 1.00 18.20 C ATOM 181 CA LYS A 184 8.632 6.686 -18.037 1.00 26.80 C ATOM 182 CA GLU A 185 4.973 5.720 -18.509 1.00 20.90 C ATOM 183 CA ALA A 186 4.071 9.272 -17.515 1.00 15.30 C ATOM 184 CA GLU A 187 6.505 10.705 -20.045 1.00 37.70 C ATOM 185 CA ALA A 188 4.782 8.583 -22.728 1.00 45.20 C ATOM 186 CA GLY A 189 1.463 10.256 -21.867 1.00 34.30 C ATOM 187 CA ASN A 190 0.185 7.052 -20.260 1.00 48.10 C ATOM 188 CA THR A 191 -0.498 8.535 -16.808 1.00 37.10 C ATOM 189 CA LYS A 192 0.360 11.407 -14.498 1.00 32.60 C ATOM 190 CA TYR A 193 3.123 11.203 -11.911 1.00 24.90 C ATOM 191 CA ALA A 194 3.397 13.241 -8.735 1.00 11.70 C ATOM 192 CA LYS A 195 5.574 13.021 -5.647 1.00 20.50 C ATOM 193 CA VAL A 196 4.618 14.313 -2.215 1.00 10.80 C ATOM 194 CA ASP A 197 6.498 15.049 0.991 1.00 12.50 C ATOM 195 CA GLY A 198 5.361 12.200 3.192 1.00 0.40 C ATOM 196 CA THR A 199 6.982 13.686 6.272 1.00 26.50 C ATOM 197 CA LYS A 200 4.290 16.365 6.542 1.00 5.40 C ATOM 198 CA PRO A 201 1.570 15.851 9.151 1.00 14.90 C ATOM 199 CA VAL A 202 -1.122 13.412 8.001 1.00 0.40 C ATOM 200 CA ALA A 203 -3.594 16.226 7.311 1.00 22.10 C ATOM 201 CA GLU A 204 -1.110 18.166 5.169 1.00 28.80 C ATOM 202 CA VAL A 205 -0.189 15.160 3.025 1.00 21.10 C ATOM 203 CA ARG A 206 -3.944 14.657 2.542 1.00 3.70 C ATOM 204 CA ALA A 207 -4.372 18.271 1.391 1.00 21.40 C ATOM 205 CA ASP A 208 -1.415 17.912 -0.954 1.00 28.80 C ATOM 206 CA LEU A 209 -2.851 14.761 -2.504 1.00 4.40 C ATOM 207 CA GLU A 210 -6.216 16.468 -2.880 1.00 26.50 C ATOM 208 CA LYS A 211 -4.548 19.245 -4.921 1.00 52.40 C ATOM 209 CA ILE A 212 -3.277 16.656 -7.374 1.00 40.00 C ATOM 210 CA LEU A 213 -6.539 14.726 -7.657 1.00 48.50 C ATOM 211 CA GLY A 214 -9.018 17.605 -7.809 1.00 87.20 C ENDMDL MODEL 13 ATOM 1 CA MET A 1 -10.113 7.176 -10.743 1.00 40.90 C ATOM 2 CA ARG A 2 -7.373 4.518 -10.773 1.00 31.40 C ATOM 3 CA ILE A 3 -4.497 5.055 -8.417 1.00 8.40 C ATOM 4 CA ILE A 4 -1.464 2.936 -7.485 1.00 24.50 C ATOM 5 CA LEU A 5 -0.141 3.970 -4.013 1.00 9.80 C ATOM 6 CA LEU A 6 3.575 3.271 -3.407 1.00 3.30 C ATOM 7 CA GLY A 7 5.495 3.635 -0.167 1.00 10.80 C ATOM 8 CA ALA A 8 8.238 2.135 1.943 1.00 6.90 C ATOM 9 CA ALA A 11 6.204 5.424 5.885 1.00 7.10 C ATOM 10 CA GLY A 12 2.450 5.389 6.638 1.00 4.90 C ATOM 11 CA LYS A 13 0.908 5.723 3.130 1.00 19.60 C ATOM 12 CA GLY A 14 -2.217 4.162 4.547 1.00 2.70 C ATOM 13 CA THR A 15 -2.893 7.451 6.354 1.00 0.80 C ATOM 14 CA GLN A 16 -4.287 8.981 3.182 1.00 6.60 C ATOM 15 CA ALA A 17 -6.275 5.970 1.974 1.00 19.00 C ATOM 16 CA GLN A 18 -9.626 6.723 3.626 1.00 16.50 C ATOM 17 CA PHE A 19 -9.456 10.196 2.122 1.00 24.20 C ATOM 18 CA ILE A 20 -8.930 8.852 -1.363 1.00 22.20 C ATOM 19 CA MET A 21 -11.799 6.333 -1.074 1.00 20.40 C ATOM 20 CA GLU A 22 -14.044 8.999 0.418 1.00 32.80 C ATOM 21 CA LYS A 23 -13.202 11.557 -2.237 1.00 38.80 C ATOM 22 CA TYR A 24 -13.589 9.301 -5.303 1.00 28.40 C ATOM 23 CA GLY A 25 -15.856 6.508 -4.114 1.00 28.70 C ATOM 24 CA ILE A 26 -13.380 3.742 -4.913 1.00 14.50 C ATOM 25 CA PRO A 27 -12.177 0.780 -2.838 1.00 20.70 C ATOM 26 CA GLN A 28 -8.732 -0.198 -1.612 1.00 20.90 C ATOM 27 CA ILE A 29 -7.458 -3.384 -3.183 1.00 19.20 C ATOM 28 CA SER A 30 -4.362 -5.045 -1.836 1.00 10.00 C ATOM 29 CA THR A 31 -3.051 -8.402 -3.094 1.00 10.20 C ATOM 30 CA GLY A 32 -3.166 -10.005 0.330 1.00 4.60 C ATOM 31 CA ASP A 33 -6.851 -9.153 0.679 1.00 23.60 C ATOM 32 CA MET A 34 -7.642 -10.137 -2.875 1.00 9.00 C ATOM 33 CA LEU A 35 -5.923 -13.513 -2.571 1.00 17.80 C ATOM 34 CA ARG A 36 -7.717 -14.304 0.668 1.00 19.40 C ATOM 35 CA ALA A 37 -10.985 -13.419 -1.152 1.00 15.50 C ATOM 36 CA ALA A 38 -10.493 -15.570 -4.284 1.00 12.30 C ATOM 37 CA VAL A 39 -9.995 -18.738 -2.265 1.00 14.30 C ATOM 38 CA LYS A 40 -13.214 -18.282 -0.277 1.00 36.10 C ATOM 39 CA SER A 41 -15.337 -17.597 -3.338 1.00 34.00 C ATOM 40 CA GLY A 42 -14.224 -20.813 -4.988 1.00 17.40 C ATOM 41 CA SER A 43 -13.866 -19.441 -8.471 1.00 17.00 C ATOM 42 CA GLU A 44 -11.489 -21.026 -10.995 1.00 31.80 C ATOM 43 CA LEU A 45 -8.556 -18.738 -10.106 1.00 24.10 C ATOM 44 CA GLY A 46 -9.420 -18.821 -6.384 1.00 19.60 C ATOM 45 CA LYS A 47 -9.125 -22.567 -6.352 1.00 24.40 C ATOM 46 CA GLN A 48 -5.800 -22.298 -8.230 1.00 23.50 C ATOM 47 CA ALA A 49 -4.581 -19.828 -5.602 1.00 22.90 C ATOM 48 CA LYS A 50 -5.953 -21.747 -2.603 1.00 20.40 C ATOM 49 CA ASP A 51 -3.859 -24.809 -3.484 1.00 35.90 C ATOM 50 CA ILE A 52 -0.691 -22.773 -3.992 1.00 32.10 C ATOM 51 CA MET A 53 -1.033 -21.053 -0.609 1.00 24.20 C ATOM 52 CA ASP A 54 -2.039 -24.322 1.073 1.00 31.80 C ATOM 53 CA ALA A 55 1.023 -26.058 -0.409 1.00 17.50 C ATOM 54 CA GLY A 56 3.124 -23.216 0.969 1.00 10.60 C ATOM 55 CA LYS A 57 3.987 -22.234 -2.597 1.00 9.80 C ATOM 56 CA LEU A 58 4.327 -18.677 -3.755 1.00 12.40 C ATOM 57 CA VAL A 59 1.733 -17.162 -6.075 1.00 18.90 C ATOM 58 CA THR A 60 3.110 -16.373 -9.489 1.00 19.60 C ATOM 59 CA ASP A 61 2.820 -12.911 -11.073 1.00 22.40 C ATOM 60 CA GLU A 62 0.666 -14.546 -13.661 1.00 35.10 C ATOM 61 CA LEU A 63 -1.941 -15.692 -11.164 1.00 20.50 C ATOM 62 CA VAL A 64 -1.720 -12.378 -9.353 1.00 8.80 C ATOM 63 CA ILE A 65 -2.448 -10.321 -12.486 1.00 15.60 C ATOM 64 CA ALA A 66 -5.347 -12.682 -13.183 1.00 13.10 C ATOM 65 CA LEU A 67 -6.864 -12.015 -9.736 1.00 8.00 C ATOM 66 CA VAL A 68 -6.480 -8.262 -10.256 1.00 6.20 C ATOM 67 CA LYS A 69 -8.245 -8.437 -13.619 1.00 27.20 C ATOM 68 CA GLU A 70 -10.995 -10.571 -12.087 1.00 36.60 C ATOM 69 CA ARG A 71 -11.247 -8.311 -9.033 1.00 23.90 C ATOM 70 CA ILE A 72 -11.374 -4.934 -10.726 1.00 24.00 C ATOM 71 CA ALA A 73 -14.135 -6.389 -12.866 1.00 54.00 C ATOM 72 CA GLN A 74 -16.365 -6.361 -9.770 1.00 46.10 C ATOM 73 CA GLU A 75 -18.962 -3.582 -9.823 1.00 70.10 C ATOM 74 CA ASP A 76 -17.580 -1.891 -6.712 1.00 43.40 C ATOM 75 CA CYS A 77 -14.583 -0.877 -8.882 1.00 18.30 C ATOM 76 CA ARG A 78 -16.918 0.829 -11.328 1.00 59.60 C ATOM 77 CA ASN A 79 -15.478 4.217 -10.247 1.00 69.50 C ATOM 78 CA GLY A 80 -11.870 3.114 -10.247 1.00 22.90 C ATOM 79 CA PHE A 81 -9.780 1.705 -7.455 1.00 26.40 C ATOM 80 CA LEU A 82 -6.859 2.234 -5.069 1.00 1.40 C ATOM 81 CA LEU A 83 -4.251 -0.448 -5.538 1.00 8.40 C ATOM 82 CA ASP A 84 -2.114 -0.371 -2.422 1.00 0.40 C ATOM 83 CA GLY A 85 1.510 -1.545 -2.859 1.00 16.20 C ATOM 84 CA PHE A 86 1.162 -3.414 -6.163 1.00 5.30 C ATOM 85 CA PRO A 87 2.891 -3.679 -8.587 1.00 0.40 C ATOM 86 CA ARG A 88 6.165 -4.412 -6.795 1.00 0.40 C ATOM 87 CA THR A 89 8.362 -4.913 -9.893 1.00 3.00 C ATOM 88 CA ILE A 90 8.665 -3.796 -13.581 1.00 20.90 C ATOM 89 CA PRO A 91 7.693 -7.320 -14.676 1.00 13.50 C ATOM 90 CA GLN A 92 4.460 -6.954 -12.674 1.00 11.40 C ATOM 91 CA ALA A 93 3.840 -3.405 -13.888 1.00 23.50 C ATOM 92 CA ASP A 94 4.452 -4.294 -17.495 1.00 25.80 C ATOM 93 CA ALA A 95 1.974 -7.199 -17.302 1.00 19.40 C ATOM 94 CA MET A 96 -0.734 -4.940 -15.957 1.00 33.90 C ATOM 95 CA LYS A 97 -0.238 -2.752 -18.983 1.00 51.00 C ATOM 96 CA GLU A 98 -0.373 -5.742 -21.333 1.00 54.70 C ATOM 97 CA ALA A 99 -3.626 -6.955 -19.800 1.00 32.50 C ATOM 98 CA GLY A 100 -5.116 -3.496 -20.527 1.00 39.60 C ATOM 99 CA ILE A 101 -5.130 -2.343 -16.906 1.00 36.10 C ATOM 100 CA ASN A 102 -4.216 1.330 -17.127 1.00 51.10 C ATOM 101 CA VAL A 103 -3.905 3.653 -14.100 1.00 14.90 C ATOM 102 CA ASP A 104 -4.410 7.348 -13.927 1.00 38.20 C ATOM 103 CA TYR A 105 -2.030 7.935 -11.032 1.00 18.50 C ATOM 104 CA VAL A 106 0.976 6.473 -9.386 1.00 7.40 C ATOM 105 CA LEU A 107 1.681 8.209 -6.137 1.00 8.50 C ATOM 106 CA GLU A 108 4.851 7.621 -4.196 1.00 7.60 C ATOM 107 CA PHE A 109 4.451 8.427 -0.545 1.00 8.10 C ATOM 108 CA ASP A 110 7.907 9.638 0.427 1.00 8.70 C ATOM 109 CA VAL A 111 9.367 9.454 3.979 1.00 3.40 C ATOM 110 CA PRO A 112 13.200 9.395 4.513 1.00 10.50 C ATOM 111 CA ASP A 113 14.614 6.111 5.698 1.00 17.80 C ATOM 112 CA GLU A 114 16.103 7.661 8.806 1.00 36.60 C ATOM 113 CA LEU A 115 12.788 9.112 9.801 1.00 18.50 C ATOM 114 CA ILE A 116 11.096 5.751 9.270 1.00 12.90 C ATOM 115 CA VAL A 117 13.904 4.006 11.229 1.00 1.70 C ATOM 116 CA ASP A 118 13.330 6.488 14.088 1.00 27.70 C ATOM 117 CA ARG A 119 9.572 6.026 13.922 1.00 0.50 C ATOM 118 CA ILE A 120 10.025 2.329 14.467 1.00 7.80 C ATOM 119 CA VAL A 121 13.110 1.167 16.324 1.00 18.40 C ATOM 120 CA GLY A 122 12.198 3.446 19.217 1.00 22.90 C ATOM 121 CA ARG A 123 8.957 1.709 20.130 1.00 19.20 C ATOM 122 CA ARG A 124 8.170 -0.363 23.208 1.00 13.20 C ATOM 123 CA VAL A 125 5.052 -2.537 23.409 1.00 8.60 C ATOM 124 CA HIS A 126 3.088 -4.208 26.179 1.00 18.80 C ATOM 125 CA ALA A 127 3.082 -7.771 24.851 1.00 15.00 C ATOM 126 CA PRO A 128 -0.140 -9.157 26.514 1.00 9.00 C ATOM 127 CA SER A 129 -2.464 -6.290 25.427 1.00 24.00 C ATOM 128 CA GLY A 130 -0.825 -4.970 22.293 1.00 26.40 C ATOM 129 CA ARG A 131 -0.436 -1.438 23.678 1.00 3.90 C ATOM 130 CA VAL A 132 2.317 0.502 21.883 1.00 20.80 C ATOM 131 CA TYR A 133 4.562 3.337 23.017 1.00 8.90 C ATOM 132 CA HIS A 134 7.358 5.344 21.467 1.00 8.70 C ATOM 133 CA VAL A 135 10.175 6.564 23.752 1.00 7.20 C ATOM 134 CA LYS A 136 9.864 9.944 22.046 1.00 12.60 C ATOM 135 CA PHE A 137 6.371 10.146 20.505 1.00 8.00 C ATOM 136 CA ASN A 138 4.177 8.496 23.164 1.00 17.80 C ATOM 137 CA PRO A 139 6.307 7.466 26.155 1.00 21.30 C ATOM 138 CA PRO A 140 4.641 5.572 28.958 1.00 31.90 C ATOM 139 CA LYS A 141 3.910 7.536 32.160 1.00 25.60 C ATOM 140 CA VAL A 142 6.300 5.273 34.019 1.00 18.00 C ATOM 141 CA GLU A 143 8.919 4.987 31.295 1.00 17.60 C ATOM 142 CA GLY A 144 9.635 1.330 30.490 1.00 8.40 C ATOM 143 CA LYS A 145 6.405 0.339 32.247 1.00 3.40 C ATOM 144 CA ASP A 146 2.930 -0.255 30.816 1.00 10.90 C ATOM 145 CA ASP A 147 0.530 2.390 32.137 1.00 15.30 C ATOM 146 CA THR A 149 -0.825 -2.925 34.289 1.00 15.70 C ATOM 147 CA GLY A 150 2.435 -1.568 35.666 1.00 0.90 C ATOM 148 CA GLU A 151 3.959 -4.375 33.630 1.00 17.60 C ATOM 149 CA GLU A 152 7.236 -4.075 31.721 1.00 23.20 C ATOM 150 CA LEU A 153 7.205 -3.241 28.039 1.00 22.30 C ATOM 151 CA THR A 154 9.197 -4.862 25.235 1.00 29.40 C ATOM 152 CA THR A 155 10.411 -4.285 21.698 1.00 23.00 C ATOM 153 CA ARG A 156 9.004 -6.249 18.801 1.00 10.80 C ATOM 154 CA LYS A 157 11.522 -8.294 16.748 1.00 49.20 C ATOM 155 CA ASP A 158 10.425 -6.388 13.655 1.00 15.90 C ATOM 156 CA ASP A 159 11.134 -3.081 15.381 1.00 20.10 C ATOM 157 CA GLN A 160 14.802 -4.083 15.657 1.00 40.30 C ATOM 158 CA GLU A 161 17.055 -1.579 13.927 1.00 35.40 C ATOM 159 CA GLU A 162 18.963 -4.271 11.997 1.00 22.40 C ATOM 160 CA THR A 163 15.724 -5.794 10.727 1.00 12.60 C ATOM 161 CA VAL A 164 14.242 -2.376 9.843 1.00 6.60 C ATOM 162 CA ARG A 165 17.256 -1.104 7.919 1.00 22.80 C ATOM 163 CA LYS A 166 17.397 -4.390 6.000 1.00 5.00 C ATOM 164 CA ARG A 167 13.736 -4.218 4.997 1.00 0.40 C ATOM 165 CA LEU A 168 14.265 -0.729 3.626 1.00 16.40 C ATOM 166 CA VAL A 169 17.333 -1.548 1.523 1.00 16.10 C ATOM 167 CA GLU A 170 15.511 -4.581 0.195 1.00 10.20 C ATOM 168 CA TYR A 171 12.570 -2.303 -0.650 1.00 10.20 C ATOM 169 CA HIS A 172 14.723 0.248 -2.426 1.00 26.00 C ATOM 170 CA GLN A 173 16.775 -2.056 -4.636 1.00 19.00 C ATOM 171 CA MET A 174 13.433 -3.567 -5.734 1.00 2.30 C ATOM 172 CA THR A 175 11.394 -0.377 -6.208 1.00 12.70 C ATOM 173 CA ALA A 176 13.991 1.966 -7.649 1.00 4.40 C ATOM 174 CA PRO A 177 13.530 0.784 -11.296 1.00 0.40 C ATOM 175 CA LEU A 178 9.718 0.620 -10.914 1.00 3.90 C ATOM 176 CA ILE A 179 9.610 4.273 -9.944 1.00 25.40 C ATOM 177 CA GLY A 180 11.816 4.906 -12.967 1.00 14.40 C ATOM 178 CA TYR A 181 9.504 2.815 -15.090 1.00 28.60 C ATOM 179 CA TYR A 182 6.493 4.854 -13.973 1.00 16.60 C ATOM 180 CA SER A 183 8.245 8.182 -14.642 1.00 18.20 C ATOM 181 CA LYS A 184 9.064 7.142 -18.211 1.00 26.80 C ATOM 182 CA GLU A 185 5.436 6.144 -18.574 1.00 20.90 C ATOM 183 CA ALA A 186 4.334 9.473 -17.096 1.00 15.30 C ATOM 184 CA GLU A 187 6.565 11.335 -19.592 1.00 37.70 C ATOM 185 CA ALA A 188 5.104 9.142 -22.324 1.00 45.20 C ATOM 186 CA GLY A 189 1.688 10.430 -21.260 1.00 34.30 C ATOM 187 CA ASN A 190 0.415 6.971 -20.274 1.00 48.10 C ATOM 188 CA THR A 191 -0.183 7.842 -16.609 1.00 37.10 C ATOM 189 CA LYS A 192 0.617 10.584 -14.101 1.00 32.60 C ATOM 190 CA TYR A 193 3.291 10.053 -11.483 1.00 24.90 C ATOM 191 CA ALA A 194 3.681 12.208 -8.367 1.00 11.70 C ATOM 192 CA LYS A 195 5.914 12.183 -5.294 1.00 20.50 C ATOM 193 CA VAL A 196 4.295 13.062 -1.965 1.00 10.80 C ATOM 194 CA ASP A 197 6.224 14.352 1.028 1.00 12.50 C ATOM 195 CA GLY A 198 4.922 12.092 3.746 1.00 0.40 C ATOM 196 CA THR A 199 6.816 14.120 6.328 1.00 26.50 C ATOM 197 CA LYS A 200 4.157 16.876 6.299 1.00 5.40 C ATOM 198 CA PRO A 201 1.123 17.271 8.547 1.00 14.90 C ATOM 199 CA VAL A 202 -1.643 14.866 7.546 1.00 0.40 C ATOM 200 CA ALA A 203 -3.726 17.958 6.818 1.00 22.10 C ATOM 201 CA GLU A 204 -1.062 19.330 4.524 1.00 28.80 C ATOM 202 CA VAL A 205 -0.510 16.044 2.702 1.00 21.10 C ATOM 203 CA ARG A 206 -4.274 15.774 2.206 1.00 3.70 C ATOM 204 CA ALA A 207 -4.217 19.321 0.814 1.00 21.40 C ATOM 205 CA ASP A 208 -1.444 18.323 -1.570 1.00 28.80 C ATOM 206 CA LEU A 209 -3.349 15.245 -2.723 1.00 4.40 C ATOM 207 CA GLU A 210 -6.326 17.303 -3.779 1.00 26.50 C ATOM 208 CA LYS A 211 -4.070 19.575 -5.835 1.00 52.40 C ATOM 209 CA ILE A 212 -2.649 16.487 -7.583 1.00 40.00 C ATOM 210 CA LEU A 213 -5.850 14.509 -8.191 1.00 48.50 C ATOM 211 CA GLY A 214 -8.746 16.928 -8.491 1.00 87.20 C ENDMDL MODEL 14 ATOM 1 CA MET A 1 -10.110 7.047 -10.689 1.00 40.90 C ATOM 2 CA ARG A 2 -7.556 4.227 -10.675 1.00 31.40 C ATOM 3 CA ILE A 3 -4.631 4.929 -8.414 1.00 8.40 C ATOM 4 CA ILE A 4 -1.509 2.981 -7.430 1.00 24.50 C ATOM 5 CA LEU A 5 -0.210 3.893 -3.969 1.00 9.80 C ATOM 6 CA LEU A 6 3.495 3.060 -3.474 1.00 3.30 C ATOM 7 CA GLY A 7 5.436 3.713 -0.269 1.00 10.80 C ATOM 8 CA ALA A 8 8.184 2.224 1.908 1.00 6.90 C ATOM 9 CA ALA A 11 6.181 5.255 5.557 1.00 7.10 C ATOM 10 CA GLY A 12 2.503 5.638 6.588 1.00 4.90 C ATOM 11 CA LYS A 13 0.805 5.901 3.137 1.00 19.60 C ATOM 12 CA GLY A 14 -2.334 4.283 4.513 1.00 2.70 C ATOM 13 CA THR A 15 -3.022 7.414 6.450 1.00 0.80 C ATOM 14 CA GLN A 16 -4.147 8.934 3.180 1.00 6.60 C ATOM 15 CA ALA A 17 -6.206 6.016 1.884 1.00 19.00 C ATOM 16 CA GLN A 18 -9.504 6.669 3.683 1.00 16.50 C ATOM 17 CA PHE A 19 -9.280 10.158 2.296 1.00 24.20 C ATOM 18 CA ILE A 20 -8.884 8.926 -1.266 1.00 22.20 C ATOM 19 CA MET A 21 -11.701 6.382 -0.950 1.00 20.40 C ATOM 20 CA GLU A 22 -14.085 8.997 0.447 1.00 32.80 C ATOM 21 CA LYS A 23 -13.221 11.598 -2.148 1.00 38.80 C ATOM 22 CA TYR A 24 -13.571 9.326 -5.185 1.00 28.40 C ATOM 23 CA GLY A 25 -15.925 6.539 -4.200 1.00 28.70 C ATOM 24 CA ILE A 26 -13.431 3.785 -4.928 1.00 14.50 C ATOM 25 CA PRO A 27 -12.308 0.776 -2.886 1.00 20.70 C ATOM 26 CA GLN A 28 -8.769 -0.070 -1.628 1.00 20.90 C ATOM 27 CA ILE A 29 -7.192 -3.186 -3.091 1.00 19.20 C ATOM 28 CA SER A 30 -4.241 -5.149 -1.883 1.00 10.00 C ATOM 29 CA THR A 31 -3.082 -8.366 -3.476 1.00 10.20 C ATOM 30 CA GLY A 32 -2.736 -10.029 -0.092 1.00 4.60 C ATOM 31 CA ASP A 33 -6.454 -9.606 0.694 1.00 23.60 C ATOM 32 CA MET A 34 -7.332 -10.376 -2.901 1.00 9.00 C ATOM 33 CA LEU A 35 -5.577 -13.729 -2.591 1.00 17.80 C ATOM 34 CA ARG A 36 -7.100 -14.601 0.788 1.00 19.40 C ATOM 35 CA ALA A 37 -10.542 -13.833 -0.587 1.00 15.50 C ATOM 36 CA ALA A 38 -10.282 -15.741 -3.927 1.00 12.30 C ATOM 37 CA VAL A 39 -9.229 -18.999 -2.225 1.00 14.30 C ATOM 38 CA LYS A 40 -12.153 -18.668 0.188 1.00 36.10 C ATOM 39 CA SER A 41 -14.786 -18.451 -2.541 1.00 34.00 C ATOM 40 CA GLY A 42 -13.324 -21.209 -4.650 1.00 17.40 C ATOM 41 CA SER A 43 -13.113 -19.872 -8.171 1.00 17.00 C ATOM 42 CA GLU A 44 -10.778 -21.329 -10.831 1.00 31.80 C ATOM 43 CA LEU A 45 -7.941 -18.898 -9.938 1.00 24.10 C ATOM 44 CA GLY A 46 -8.525 -19.068 -6.173 1.00 19.60 C ATOM 45 CA LYS A 47 -8.239 -22.835 -6.504 1.00 24.40 C ATOM 46 CA GLN A 48 -4.970 -22.394 -8.359 1.00 23.50 C ATOM 47 CA ALA A 49 -3.794 -19.950 -5.667 1.00 22.90 C ATOM 48 CA LYS A 50 -4.833 -22.104 -2.713 1.00 20.40 C ATOM 49 CA ASP A 51 -2.797 -25.027 -4.140 1.00 35.90 C ATOM 50 CA ILE A 52 0.406 -23.064 -4.568 1.00 32.10 C ATOM 51 CA MET A 53 0.135 -21.584 -1.073 1.00 24.20 C ATOM 52 CA ASP A 54 -0.634 -24.954 0.449 1.00 31.80 C ATOM 53 CA ALA A 55 2.481 -26.328 -1.305 1.00 17.50 C ATOM 54 CA GLY A 56 4.560 -23.526 0.227 1.00 10.60 C ATOM 55 CA LYS A 57 5.301 -22.073 -3.209 1.00 9.80 C ATOM 56 CA LEU A 58 5.094 -18.418 -4.188 1.00 12.40 C ATOM 57 CA VAL A 59 2.149 -17.322 -6.270 1.00 18.90 C ATOM 58 CA THR A 60 3.102 -16.733 -9.867 1.00 19.60 C ATOM 59 CA ASP A 61 2.869 -13.159 -11.213 1.00 22.40 C ATOM 60 CA GLU A 62 0.718 -14.796 -13.801 1.00 35.10 C ATOM 61 CA LEU A 63 -1.962 -15.700 -11.230 1.00 20.50 C ATOM 62 CA VAL A 64 -1.791 -12.382 -9.405 1.00 8.80 C ATOM 63 CA ILE A 65 -2.393 -10.341 -12.601 1.00 15.60 C ATOM 64 CA ALA A 66 -5.420 -12.532 -13.456 1.00 13.10 C ATOM 65 CA LEU A 67 -6.863 -12.094 -9.925 1.00 8.00 C ATOM 66 CA VAL A 68 -6.400 -8.308 -10.257 1.00 6.20 C ATOM 67 CA LYS A 69 -8.007 -8.172 -13.660 1.00 27.20 C ATOM 68 CA GLU A 70 -10.762 -10.328 -12.104 1.00 36.60 C ATOM 69 CA ARG A 71 -11.184 -8.079 -9.018 1.00 23.90 C ATOM 70 CA ILE A 72 -11.209 -4.704 -10.750 1.00 24.00 C ATOM 71 CA ALA A 73 -13.955 -6.289 -12.842 1.00 54.00 C ATOM 72 CA GLN A 74 -16.541 -5.656 -10.193 1.00 46.10 C ATOM 73 CA GLU A 75 -19.403 -3.259 -9.586 1.00 70.10 C ATOM 74 CA ASP A 76 -17.469 -1.543 -6.778 1.00 43.40 C ATOM 75 CA CYS A 77 -14.550 -0.807 -9.072 1.00 18.30 C ATOM 76 CA ARG A 78 -16.885 0.987 -11.452 1.00 59.60 C ATOM 77 CA ASN A 79 -15.595 4.373 -10.173 1.00 69.50 C ATOM 78 CA GLY A 80 -12.080 3.006 -10.092 1.00 22.90 C ATOM 79 CA PHE A 81 -9.839 1.532 -7.419 1.00 26.40 C ATOM 80 CA LEU A 82 -6.921 2.227 -5.092 1.00 1.40 C ATOM 81 CA LEU A 83 -4.314 -0.495 -5.578 1.00 8.40 C ATOM 82 CA ASP A 84 -2.176 -0.542 -2.497 1.00 0.40 C ATOM 83 CA GLY A 85 1.435 -1.642 -3.052 1.00 16.20 C ATOM 84 CA PHE A 86 1.152 -3.492 -6.357 1.00 5.30 C ATOM 85 CA PRO A 87 2.936 -3.729 -8.647 1.00 0.40 C ATOM 86 CA ARG A 88 6.196 -4.490 -6.863 1.00 0.40 C ATOM 87 CA THR A 89 8.372 -4.944 -9.997 1.00 3.00 C ATOM 88 CA ILE A 90 8.630 -3.927 -13.667 1.00 20.90 C ATOM 89 CA PRO A 91 7.471 -7.279 -15.072 1.00 13.50 C ATOM 90 CA GLN A 92 4.364 -6.925 -12.916 1.00 11.40 C ATOM 91 CA ALA A 93 3.747 -3.382 -14.130 1.00 23.50 C ATOM 92 CA ASP A 94 4.327 -4.460 -17.734 1.00 25.80 C ATOM 93 CA ALA A 95 2.021 -7.460 -17.276 1.00 19.40 C ATOM 94 CA MET A 96 -0.608 -5.042 -15.980 1.00 33.90 C ATOM 95 CA LYS A 97 -0.337 -2.802 -19.029 1.00 51.00 C ATOM 96 CA GLU A 98 -0.522 -5.746 -21.457 1.00 54.70 C ATOM 97 CA ALA A 99 -3.717 -7.062 -19.852 1.00 32.50 C ATOM 98 CA GLY A 100 -5.067 -3.545 -20.439 1.00 39.60 C ATOM 99 CA ILE A 101 -5.166 -2.536 -16.727 1.00 36.10 C ATOM 100 CA ASN A 102 -4.361 1.169 -16.702 1.00 51.10 C ATOM 101 CA VAL A 103 -4.029 3.660 -13.877 1.00 14.90 C ATOM 102 CA ASP A 104 -4.379 7.403 -13.858 1.00 38.20 C ATOM 103 CA TYR A 105 -1.927 8.134 -11.099 1.00 18.50 C ATOM 104 CA VAL A 106 1.008 6.480 -9.452 1.00 7.40 C ATOM 105 CA LEU A 107 1.614 8.096 -6.097 1.00 8.50 C ATOM 106 CA GLU A 108 4.902 7.591 -4.343 1.00 7.60 C ATOM 107 CA PHE A 109 4.551 8.414 -0.660 1.00 8.10 C ATOM 108 CA ASP A 110 7.992 9.547 0.435 1.00 8.70 C ATOM 109 CA VAL A 111 9.409 9.372 4.006 1.00 3.40 C ATOM 110 CA PRO A 112 13.271 9.161 4.558 1.00 10.50 C ATOM 111 CA ASP A 113 14.694 5.917 5.892 1.00 17.80 C ATOM 112 CA GLU A 114 15.976 7.688 8.941 1.00 36.60 C ATOM 113 CA LEU A 115 12.544 8.972 9.800 1.00 18.50 C ATOM 114 CA ILE A 116 10.952 5.556 9.239 1.00 12.90 C ATOM 115 CA VAL A 117 13.655 3.956 11.383 1.00 1.70 C ATOM 116 CA ASP A 118 12.867 6.545 14.140 1.00 27.70 C ATOM 117 CA ARG A 119 9.111 6.057 13.940 1.00 0.50 C ATOM 118 CA ILE A 120 9.704 2.342 14.438 1.00 7.80 C ATOM 119 CA VAL A 121 12.674 1.706 16.796 1.00 18.40 C ATOM 120 CA GLY A 122 11.314 4.136 19.404 1.00 22.90 C ATOM 121 CA ARG A 123 8.209 1.973 19.764 1.00 19.20 C ATOM 122 CA ARG A 124 7.197 0.134 22.957 1.00 13.20 C ATOM 123 CA VAL A 125 4.399 -2.389 23.416 1.00 8.60 C ATOM 124 CA HIS A 126 2.503 -4.039 26.215 1.00 18.80 C ATOM 125 CA ALA A 127 3.229 -7.626 25.263 1.00 15.00 C ATOM 126 CA PRO A 128 0.045 -9.239 26.731 1.00 9.00 C ATOM 127 CA SER A 129 -2.367 -6.908 24.869 1.00 24.00 C ATOM 128 CA GLY A 130 -0.256 -5.641 22.001 1.00 26.40 C ATOM 129 CA ARG A 131 -0.998 -2.061 23.143 1.00 3.90 C ATOM 130 CA VAL A 132 1.372 0.344 21.411 1.00 20.80 C ATOM 131 CA TYR A 133 3.309 3.309 22.827 1.00 8.90 C ATOM 132 CA HIS A 134 5.929 5.563 21.212 1.00 8.70 C ATOM 133 CA VAL A 135 8.619 7.204 23.379 1.00 7.20 C ATOM 134 CA LYS A 136 8.765 10.469 21.444 1.00 12.60 C ATOM 135 CA PHE A 137 5.233 10.536 20.095 1.00 8.00 C ATOM 136 CA ASN A 138 2.646 8.869 22.312 1.00 17.80 C ATOM 137 CA PRO A 139 4.564 7.949 25.453 1.00 21.30 C ATOM 138 CA PRO A 140 2.938 5.864 28.154 1.00 31.90 C ATOM 139 CA LYS A 141 1.594 8.221 30.831 1.00 25.60 C ATOM 140 CA VAL A 142 3.679 6.117 33.227 1.00 18.00 C ATOM 141 CA GLU A 143 7.265 5.938 31.844 1.00 17.60 C ATOM 142 CA GLY A 144 8.179 2.430 30.660 1.00 8.40 C ATOM 143 CA LYS A 145 4.822 1.210 31.976 1.00 3.40 C ATOM 144 CA ASP A 146 1.402 0.157 30.733 1.00 10.90 C ATOM 145 CA ASP A 147 -0.878 2.939 32.001 1.00 15.30 C ATOM 146 CA THR A 149 -2.106 -2.868 33.856 1.00 15.70 C ATOM 147 CA GLY A 150 1.020 -1.135 35.074 1.00 0.90 C ATOM 148 CA GLU A 151 3.040 -4.005 33.545 1.00 17.60 C ATOM 149 CA GLU A 152 6.311 -2.996 31.848 1.00 23.20 C ATOM 150 CA LEU A 153 6.515 -2.430 28.115 1.00 22.30 C ATOM 151 CA THR A 154 8.545 -4.633 25.786 1.00 29.40 C ATOM 152 CA THR A 155 9.743 -4.046 22.261 1.00 23.00 C ATOM 153 CA ARG A 156 8.802 -6.176 19.256 1.00 10.80 C ATOM 154 CA LYS A 157 11.432 -8.395 17.644 1.00 49.20 C ATOM 155 CA ASP A 158 10.266 -6.838 14.376 1.00 15.90 C ATOM 156 CA ASP A 159 10.921 -3.207 15.298 1.00 20.10 C ATOM 157 CA GLN A 160 14.657 -3.768 15.629 1.00 40.30 C ATOM 158 CA GLU A 161 16.713 -1.093 13.901 1.00 35.40 C ATOM 159 CA GLU A 162 18.677 -3.840 12.128 1.00 22.40 C ATOM 160 CA THR A 163 15.629 -5.681 10.814 1.00 12.60 C ATOM 161 CA VAL A 164 14.011 -2.328 9.920 1.00 6.60 C ATOM 162 CA ARG A 165 17.048 -1.190 8.009 1.00 22.80 C ATOM 163 CA LYS A 166 17.186 -4.434 6.061 1.00 5.00 C ATOM 164 CA ARG A 167 13.549 -4.246 4.951 1.00 0.40 C ATOM 165 CA LEU A 168 14.244 -0.744 3.646 1.00 16.40 C ATOM 166 CA VAL A 169 17.313 -1.572 1.599 1.00 16.10 C ATOM 167 CA GLU A 170 15.491 -4.500 0.095 1.00 10.20 C ATOM 168 CA TYR A 171 12.473 -2.386 -0.611 1.00 10.20 C ATOM 169 CA HIS A 172 14.530 0.307 -2.283 1.00 26.00 C ATOM 170 CA GLN A 173 16.607 -1.911 -4.556 1.00 19.00 C ATOM 171 CA MET A 174 13.333 -3.564 -5.676 1.00 2.30 C ATOM 172 CA THR A 175 11.365 -0.320 -6.143 1.00 12.70 C ATOM 173 CA ALA A 176 13.940 2.015 -7.649 1.00 4.40 C ATOM 174 CA PRO A 177 13.603 0.824 -11.284 1.00 0.40 C ATOM 175 CA LEU A 178 9.790 0.603 -10.979 1.00 3.90 C ATOM 176 CA ILE A 179 9.800 4.256 -9.964 1.00 25.40 C ATOM 177 CA GLY A 180 11.940 4.970 -13.017 1.00 14.40 C ATOM 178 CA TYR A 181 9.601 2.874 -15.118 1.00 28.60 C ATOM 179 CA TYR A 182 6.593 4.973 -14.006 1.00 16.60 C ATOM 180 CA SER A 183 8.249 8.372 -14.338 1.00 18.20 C ATOM 181 CA LYS A 184 8.904 7.523 -17.990 1.00 26.80 C ATOM 182 CA GLU A 185 5.418 6.126 -18.511 1.00 20.90 C ATOM 183 CA ALA A 186 4.367 9.559 -17.322 1.00 15.30 C ATOM 184 CA GLU A 187 6.788 11.357 -19.681 1.00 37.70 C ATOM 185 CA ALA A 188 5.324 9.104 -22.355 1.00 45.20 C ATOM 186 CA GLY A 189 1.921 10.309 -21.240 1.00 34.30 C ATOM 187 CA ASN A 190 0.420 6.947 -20.335 1.00 48.10 C ATOM 188 CA THR A 191 -0.156 7.833 -16.667 1.00 37.10 C ATOM 189 CA LYS A 192 0.690 10.622 -14.181 1.00 32.60 C ATOM 190 CA TYR A 193 3.262 10.023 -11.463 1.00 24.90 C ATOM 191 CA ALA A 194 3.601 12.048 -8.274 1.00 11.70 C ATOM 192 CA LYS A 195 5.885 12.022 -5.253 1.00 20.50 C ATOM 193 CA VAL A 196 4.194 13.020 -1.996 1.00 10.80 C ATOM 194 CA ASP A 197 6.341 14.419 0.829 1.00 12.50 C ATOM 195 CA GLY A 198 4.873 12.427 3.699 1.00 0.40 C ATOM 196 CA THR A 199 6.861 14.257 6.317 1.00 26.50 C ATOM 197 CA LYS A 200 4.248 17.025 6.212 1.00 5.40 C ATOM 198 CA PRO A 201 1.378 17.226 8.668 1.00 14.90 C ATOM 199 CA VAL A 202 -1.503 14.993 7.559 1.00 0.40 C ATOM 200 CA ALA A 203 -3.734 17.949 6.773 1.00 22.10 C ATOM 201 CA GLU A 204 -1.101 19.262 4.383 1.00 28.80 C ATOM 202 CA VAL A 205 -0.557 15.918 2.648 1.00 21.10 C ATOM 203 CA ARG A 206 -4.318 15.746 2.143 1.00 3.70 C ATOM 204 CA ALA A 207 -4.326 19.274 0.631 1.00 21.40 C ATOM 205 CA ASP A 208 -1.405 18.187 -1.570 1.00 28.80 C ATOM 206 CA LEU A 209 -3.401 15.207 -2.867 1.00 4.40 C ATOM 207 CA GLU A 210 -6.456 17.286 -3.636 1.00 26.50 C ATOM 208 CA LYS A 211 -4.254 19.532 -5.727 1.00 52.40 C ATOM 209 CA ILE A 212 -2.631 16.545 -7.467 1.00 40.00 C ATOM 210 CA LEU A 213 -5.794 14.548 -8.176 1.00 48.50 C ATOM 211 CA GLY A 214 -8.359 17.250 -8.780 1.00 87.20 C ENDMDL MODEL 15 ATOM 1 CA MET A 1 -10.332 7.013 -11.683 1.00 40.90 C ATOM 2 CA ARG A 2 -7.507 4.529 -11.147 1.00 31.40 C ATOM 3 CA ILE A 3 -4.575 5.336 -8.836 1.00 8.40 C ATOM 4 CA ILE A 4 -1.303 3.739 -7.648 1.00 24.50 C ATOM 5 CA LEU A 5 0.425 4.515 -4.336 1.00 9.80 C ATOM 6 CA LEU A 6 4.194 4.005 -4.517 1.00 3.30 C ATOM 7 CA GLY A 7 6.457 4.262 -1.525 1.00 10.80 C ATOM 8 CA ALA A 8 8.770 2.765 1.051 1.00 6.90 C ATOM 9 CA ALA A 11 5.592 6.064 4.043 1.00 7.10 C ATOM 10 CA GLY A 12 1.902 6.501 4.907 1.00 4.90 C ATOM 11 CA LYS A 13 0.373 5.014 1.779 1.00 19.60 C ATOM 12 CA GLY A 14 -2.388 3.155 3.574 1.00 2.70 C ATOM 13 CA THR A 15 -3.233 6.115 5.861 1.00 0.80 C ATOM 14 CA GLN A 16 -3.699 8.143 2.680 1.00 6.60 C ATOM 15 CA ALA A 17 -5.460 5.213 0.991 1.00 19.00 C ATOM 16 CA GLN A 18 -8.415 5.550 3.377 1.00 16.50 C ATOM 17 CA PHE A 19 -8.954 9.255 2.639 1.00 24.20 C ATOM 18 CA ILE A 20 -9.029 9.094 -1.140 1.00 22.20 C ATOM 19 CA MET A 21 -11.389 6.138 -0.751 1.00 20.40 C ATOM 20 CA GLU A 22 -13.997 7.863 1.332 1.00 32.80 C ATOM 21 CA LYS A 23 -13.665 11.079 -0.615 1.00 38.80 C ATOM 22 CA TYR A 24 -13.687 9.717 -4.171 1.00 28.40 C ATOM 23 CA GLY A 25 -15.470 6.402 -3.699 1.00 28.70 C ATOM 24 CA ILE A 26 -12.993 4.089 -5.505 1.00 14.50 C ATOM 25 CA PRO A 27 -12.224 0.909 -3.483 1.00 20.70 C ATOM 26 CA GLN A 28 -8.853 0.395 -1.840 1.00 20.90 C ATOM 27 CA ILE A 29 -6.962 -2.651 -3.063 1.00 19.20 C ATOM 28 CA SER A 30 -4.206 -3.426 -0.580 1.00 10.00 C ATOM 29 CA THR A 31 -2.346 -6.543 -1.422 1.00 10.20 C ATOM 30 CA GLY A 32 -0.871 -6.835 2.022 1.00 4.60 C ATOM 31 CA ASP A 33 -4.287 -6.536 3.564 1.00 23.60 C ATOM 32 CA MET A 34 -5.647 -9.298 1.335 1.00 9.00 C ATOM 33 CA LEU A 35 -2.603 -11.419 2.099 1.00 17.80 C ATOM 34 CA ARG A 36 -3.137 -11.034 5.847 1.00 19.40 C ATOM 35 CA ALA A 37 -6.900 -11.743 5.603 1.00 15.50 C ATOM 36 CA ALA A 38 -6.302 -14.810 3.483 1.00 12.30 C ATOM 37 CA VAL A 39 -3.496 -15.992 5.739 1.00 14.30 C ATOM 38 CA LYS A 40 -5.911 -15.723 8.705 1.00 36.10 C ATOM 39 CA SER A 41 -9.115 -17.026 7.109 1.00 34.00 C ATOM 40 CA GLY A 42 -6.891 -19.767 5.726 1.00 17.40 C ATOM 41 CA SER A 43 -8.161 -18.961 2.190 1.00 17.00 C ATOM 42 CA GLU A 44 -6.663 -21.210 -0.474 1.00 31.80 C ATOM 43 CA LEU A 45 -5.369 -18.304 -2.542 1.00 24.10 C ATOM 44 CA GLY A 46 -3.065 -16.566 -0.079 1.00 19.60 C ATOM 45 CA LYS A 47 -2.494 -18.686 3.009 1.00 24.40 C ATOM 46 CA GLN A 48 0.931 -19.589 1.607 1.00 23.50 C ATOM 47 CA ALA A 49 2.114 -16.045 2.091 1.00 22.90 C ATOM 48 CA LYS A 50 2.405 -16.449 5.885 1.00 20.40 C ATOM 49 CA ASP A 51 6.113 -17.309 6.401 1.00 35.90 C ATOM 50 CA ILE A 52 7.401 -14.977 3.676 1.00 32.10 C ATOM 51 CA MET A 53 5.552 -11.964 5.140 1.00 24.20 C ATOM 52 CA ASP A 54 6.753 -12.576 8.690 1.00 31.80 C ATOM 53 CA ALA A 55 10.256 -12.807 7.328 1.00 17.50 C ATOM 54 CA GLY A 56 10.062 -9.467 5.552 1.00 10.60 C ATOM 55 CA LYS A 57 10.471 -11.016 2.104 1.00 9.80 C ATOM 56 CA LEU A 58 8.289 -10.233 -0.853 1.00 12.40 C ATOM 57 CA VAL A 59 5.743 -12.857 -1.828 1.00 18.90 C ATOM 58 CA THR A 60 5.997 -14.515 -5.322 1.00 19.60 C ATOM 59 CA ASP A 61 4.705 -12.358 -8.184 1.00 22.40 C ATOM 60 CA GLU A 62 2.505 -15.052 -9.483 1.00 35.10 C ATOM 61 CA LEU A 63 0.444 -15.405 -6.280 1.00 20.50 C ATOM 62 CA VAL A 64 -0.147 -11.682 -5.873 1.00 8.80 C ATOM 63 CA ILE A 65 -0.958 -10.892 -9.508 1.00 15.60 C ATOM 64 CA ALA A 66 -3.635 -13.575 -9.161 1.00 13.10 C ATOM 65 CA LEU A 67 -5.266 -12.023 -6.086 1.00 8.00 C ATOM 66 CA VAL A 68 -5.298 -8.591 -7.699 1.00 6.20 C ATOM 67 CA LYS A 69 -6.731 -10.014 -10.906 1.00 27.20 C ATOM 68 CA GLU A 70 -9.403 -11.649 -8.755 1.00 36.60 C ATOM 69 CA ARG A 71 -10.265 -8.519 -6.802 1.00 23.90 C ATOM 70 CA ILE A 72 -10.314 -6.048 -9.654 1.00 24.00 C ATOM 71 CA ALA A 73 -12.894 -8.545 -10.945 1.00 54.00 C ATOM 72 CA GLN A 74 -15.455 -7.428 -8.357 1.00 46.10 C ATOM 73 CA GLU A 75 -18.041 -4.973 -9.675 1.00 70.10 C ATOM 74 CA ASP A 76 -17.121 -2.315 -7.122 1.00 43.40 C ATOM 75 CA CYS A 77 -13.897 -1.733 -9.081 1.00 18.30 C ATOM 76 CA ARG A 78 -15.666 -0.908 -12.334 1.00 59.60 C ATOM 77 CA ASN A 79 -15.510 2.839 -11.682 1.00 69.50 C ATOM 78 CA GLY A 80 -11.934 2.884 -10.526 1.00 22.90 C ATOM 79 CA PHE A 81 -9.726 1.482 -7.846 1.00 26.40 C ATOM 80 CA LEU A 82 -6.714 2.273 -5.691 1.00 1.40 C ATOM 81 CA LEU A 83 -3.784 -0.106 -5.874 1.00 8.40 C ATOM 82 CA ASP A 84 -2.137 0.429 -2.483 1.00 0.40 C ATOM 83 CA GLY A 85 0.913 -1.858 -2.350 1.00 16.20 C ATOM 84 CA PHE A 86 0.958 -3.056 -5.960 1.00 5.30 C ATOM 85 CA PRO A 87 2.806 -3.252 -8.130 1.00 0.40 C ATOM 86 CA ARG A 88 5.863 -3.985 -6.030 1.00 0.40 C ATOM 87 CA THR A 89 8.025 -5.187 -8.945 1.00 3.00 C ATOM 88 CA ILE A 90 8.720 -4.689 -12.660 1.00 20.90 C ATOM 89 CA PRO A 91 7.173 -8.114 -13.456 1.00 13.50 C ATOM 90 CA GLN A 92 4.052 -7.157 -11.465 1.00 11.40 C ATOM 91 CA ALA A 93 3.979 -3.747 -13.232 1.00 23.50 C ATOM 92 CA ASP A 94 4.548 -5.426 -16.597 1.00 25.80 C ATOM 93 CA ALA A 95 1.709 -7.946 -15.927 1.00 19.40 C ATOM 94 CA MET A 96 -0.734 -5.063 -15.496 1.00 33.90 C ATOM 95 CA LYS A 97 0.260 -3.558 -18.856 1.00 51.00 C ATOM 96 CA GLU A 98 -0.457 -6.735 -20.833 1.00 54.70 C ATOM 97 CA ALA A 99 -3.728 -7.198 -18.979 1.00 32.50 C ATOM 98 CA GLY A 100 -4.586 -3.667 -20.141 1.00 39.60 C ATOM 99 CA ILE A 101 -4.823 -2.225 -16.633 1.00 36.10 C ATOM 100 CA ASN A 102 -3.983 1.492 -16.994 1.00 51.10 C ATOM 101 CA VAL A 103 -3.815 3.903 -14.098 1.00 14.90 C ATOM 102 CA ASP A 104 -4.632 7.580 -14.163 1.00 38.20 C ATOM 103 CA TYR A 105 -2.169 8.742 -11.520 1.00 18.50 C ATOM 104 CA VAL A 106 0.911 7.292 -9.822 1.00 7.40 C ATOM 105 CA LEU A 107 1.708 8.984 -6.513 1.00 8.50 C ATOM 106 CA GLU A 108 5.209 8.643 -5.107 1.00 7.60 C ATOM 107 CA PHE A 109 5.288 9.166 -1.321 1.00 8.10 C ATOM 108 CA ASP A 110 8.731 10.500 -0.505 1.00 8.70 C ATOM 109 CA VAL A 111 9.934 9.586 3.008 1.00 3.40 C ATOM 110 CA PRO A 112 13.464 9.167 4.443 1.00 10.50 C ATOM 111 CA ASP A 113 14.758 5.789 5.539 1.00 17.80 C ATOM 112 CA GLU A 114 15.541 7.088 9.024 1.00 36.60 C ATOM 113 CA LEU A 115 11.892 7.962 9.642 1.00 18.50 C ATOM 114 CA ILE A 116 10.629 4.452 8.874 1.00 12.90 C ATOM 115 CA VAL A 117 11.608 2.347 11.866 1.00 1.70 C ATOM 116 CA ASP A 118 9.831 4.683 14.324 1.00 27.70 C ATOM 117 CA ARG A 119 6.676 5.160 12.275 1.00 0.50 C ATOM 118 CA ILE A 120 6.230 1.420 11.938 1.00 7.80 C ATOM 119 CA VAL A 121 7.032 0.287 15.520 1.00 18.40 C ATOM 120 CA GLY A 122 4.143 2.426 16.734 1.00 22.90 C ATOM 121 CA ARG A 123 1.566 1.473 14.091 1.00 19.20 C ATOM 122 CA ARG A 124 -1.647 -0.286 15.141 1.00 13.20 C ATOM 123 CA VAL A 125 -4.407 -1.486 12.853 1.00 8.60 C ATOM 124 CA HIS A 126 -8.010 -2.504 12.761 1.00 18.80 C ATOM 125 CA ALA A 127 -7.426 -5.682 10.787 1.00 15.00 C ATOM 126 CA PRO A 128 -11.058 -6.161 9.796 1.00 9.00 C ATOM 127 CA SER A 129 -11.097 -2.898 7.878 1.00 24.00 C ATOM 128 CA GLY A 130 -7.396 -2.238 7.544 1.00 26.40 C ATOM 129 CA ARG A 131 -7.775 1.179 9.219 1.00 3.90 C ATOM 130 CA VAL A 132 -4.307 2.294 10.336 1.00 20.80 C ATOM 131 CA TYR A 133 -3.211 4.398 13.343 1.00 8.90 C ATOM 132 CA HIS A 134 -0.050 5.482 15.046 1.00 8.70 C ATOM 133 CA VAL A 135 0.106 5.729 18.855 1.00 7.20 C ATOM 134 CA LYS A 136 1.890 9.115 18.601 1.00 12.60 C ATOM 135 CA PHE A 137 1.594 10.624 15.064 1.00 8.00 C ATOM 136 CA ASN A 138 -2.034 9.797 14.306 1.00 17.80 C ATOM 137 CA PRO A 139 -3.713 8.037 17.237 1.00 21.30 C ATOM 138 CA PRO A 140 -7.279 6.860 17.771 1.00 31.90 C ATOM 139 CA LYS A 141 -9.972 8.953 19.436 1.00 25.60 C ATOM 140 CA VAL A 142 -9.940 6.306 22.186 1.00 18.00 C ATOM 141 CA GLU A 143 -6.712 4.561 23.154 1.00 17.60 C ATOM 142 CA GLY A 144 -6.530 1.116 21.573 1.00 8.40 C ATOM 143 CA LYS A 145 -9.879 1.225 19.774 1.00 3.40 C ATOM 144 CA ASP A 146 -10.910 1.612 16.180 1.00 10.90 C ATOM 145 CA ASP A 147 -12.701 4.924 15.655 1.00 15.30 C ATOM 146 CA THR A 149 -16.500 0.272 15.337 1.00 15.70 C ATOM 147 CA GLY A 150 -14.922 0.592 18.754 1.00 0.90 C ATOM 148 CA GLU A 151 -13.038 -2.725 18.159 1.00 17.60 C ATOM 149 CA GLU A 152 -9.704 -3.516 19.808 1.00 23.20 C ATOM 150 CA LEU A 153 -6.699 -2.574 17.696 1.00 22.30 C ATOM 151 CA THR A 154 -3.666 -4.769 17.017 1.00 29.40 C ATOM 152 CA THR A 155 -0.033 -4.622 16.002 1.00 23.00 C ATOM 153 CA ARG A 156 1.024 -6.326 12.743 1.00 10.80 C ATOM 154 CA LYS A 157 3.085 -9.501 13.006 1.00 49.20 C ATOM 155 CA ASP A 158 5.722 -8.137 10.654 1.00 15.90 C ATOM 156 CA ASP A 159 6.031 -4.792 12.456 1.00 20.10 C ATOM 157 CA GLN A 160 9.330 -5.104 14.295 1.00 40.30 C ATOM 158 CA GLU A 161 12.623 -3.244 13.815 1.00 35.40 C ATOM 159 CA GLU A 162 14.514 -6.232 12.310 1.00 22.40 C ATOM 160 CA THR A 163 11.829 -7.204 9.831 1.00 12.60 C ATOM 161 CA VAL A 164 11.459 -3.518 8.935 1.00 6.60 C ATOM 162 CA ARG A 165 15.116 -3.487 8.039 1.00 22.80 C ATOM 163 CA LYS A 166 14.852 -6.542 5.774 1.00 5.00 C ATOM 164 CA ARG A 167 11.705 -4.912 4.372 1.00 0.40 C ATOM 165 CA LEU A 168 13.502 -1.681 3.451 1.00 16.40 C ATOM 166 CA VAL A 169 16.208 -3.427 1.461 1.00 16.10 C ATOM 167 CA GLU A 170 13.779 -5.433 -0.700 1.00 10.20 C ATOM 168 CA TYR A 171 12.090 -2.142 -1.221 1.00 10.20 C ATOM 169 CA HIS A 172 15.311 -0.688 -2.500 1.00 26.00 C ATOM 170 CA GLN A 173 16.130 -3.712 -4.647 1.00 19.00 C ATOM 171 CA MET A 174 12.761 -4.697 -6.154 1.00 2.30 C ATOM 172 CA THR A 175 10.193 -1.927 -5.731 1.00 12.70 C ATOM 173 CA ALA A 176 12.276 1.262 -5.993 1.00 4.40 C ATOM 174 CA PRO A 177 13.019 0.699 -9.732 1.00 0.40 C ATOM 175 CA LEU A 178 9.315 1.319 -10.338 1.00 3.90 C ATOM 176 CA ILE A 179 9.747 5.083 -9.780 1.00 25.40 C ATOM 177 CA GLY A 180 11.769 5.042 -12.958 1.00 14.40 C ATOM 178 CA TYR A 181 9.203 2.792 -14.610 1.00 28.60 C ATOM 179 CA TYR A 182 6.250 5.125 -14.179 1.00 16.60 C ATOM 180 CA SER A 183 8.405 8.192 -14.684 1.00 18.20 C ATOM 181 CA LYS A 184 8.804 6.862 -18.204 1.00 26.80 C ATOM 182 CA GLU A 185 5.106 6.059 -18.461 1.00 20.90 C ATOM 183 CA ALA A 186 4.318 9.626 -17.384 1.00 15.30 C ATOM 184 CA GLU A 187 6.711 10.988 -19.997 1.00 37.70 C ATOM 185 CA ALA A 188 4.992 9.062 -22.759 1.00 45.20 C ATOM 186 CA GLY A 189 1.614 10.389 -21.645 1.00 34.30 C ATOM 187 CA ASN A 190 0.302 7.033 -20.421 1.00 48.10 C ATOM 188 CA THR A 191 -0.132 8.312 -16.867 1.00 37.10 C ATOM 189 CA LYS A 192 0.268 11.238 -14.452 1.00 32.60 C ATOM 190 CA TYR A 193 3.222 11.100 -12.042 1.00 24.90 C ATOM 191 CA ALA A 194 3.296 12.974 -8.691 1.00 11.70 C ATOM 192 CA LYS A 195 5.728 12.989 -5.820 1.00 20.50 C ATOM 193 CA VAL A 196 4.637 14.256 -2.424 1.00 10.80 C ATOM 194 CA ASP A 197 6.411 14.944 0.853 1.00 12.50 C ATOM 195 CA GLY A 198 5.519 12.134 3.202 1.00 0.40 C ATOM 196 CA THR A 199 7.274 13.669 6.201 1.00 26.50 C ATOM 197 CA LYS A 200 4.547 16.380 6.591 1.00 5.40 C ATOM 198 CA PRO A 201 1.623 16.004 8.923 1.00 14.90 C ATOM 199 CA VAL A 202 -1.052 13.564 7.851 1.00 0.40 C ATOM 200 CA ALA A 203 -3.637 16.386 7.605 1.00 22.10 C ATOM 201 CA GLU A 204 -1.209 18.236 5.390 1.00 28.80 C ATOM 202 CA VAL A 205 -0.296 15.444 2.985 1.00 21.10 C ATOM 203 CA ARG A 206 -4.056 15.000 2.712 1.00 3.70 C ATOM 204 CA ALA A 207 -4.401 18.455 1.299 1.00 21.40 C ATOM 205 CA ASP A 208 -1.513 17.984 -1.123 1.00 28.80 C ATOM 206 CA LEU A 209 -3.192 14.904 -2.501 1.00 4.40 C ATOM 207 CA GLU A 210 -6.449 16.880 -2.780 1.00 26.50 C ATOM 208 CA LYS A 211 -4.531 19.435 -4.810 1.00 52.40 C ATOM 209 CA ILE A 212 -3.109 16.779 -7.091 1.00 40.00 C ATOM 210 CA LEU A 213 -6.447 15.066 -7.791 1.00 48.50 C ATOM 211 CA GLY A 214 -9.509 17.259 -7.347 1.00 87.20 C ENDMDL MODEL 16 ATOM 1 CA MET A 1 -10.341 6.994 -11.676 1.00 40.90 C ATOM 2 CA ARG A 2 -7.490 4.513 -11.124 1.00 31.40 C ATOM 3 CA ILE A 3 -4.588 5.317 -8.801 1.00 8.40 C ATOM 4 CA ILE A 4 -1.290 3.785 -7.655 1.00 24.50 C ATOM 5 CA LEU A 5 0.445 4.463 -4.325 1.00 9.80 C ATOM 6 CA LEU A 6 4.211 3.998 -4.508 1.00 3.30 C ATOM 7 CA GLY A 7 6.466 4.263 -1.526 1.00 10.80 C ATOM 8 CA ALA A 8 8.760 2.776 1.068 1.00 6.90 C ATOM 9 CA ALA A 11 5.618 6.025 4.030 1.00 7.10 C ATOM 10 CA GLY A 12 1.944 6.505 4.893 1.00 4.90 C ATOM 11 CA LYS A 13 0.413 5.006 1.765 1.00 19.60 C ATOM 12 CA GLY A 14 -2.359 3.180 3.591 1.00 2.70 C ATOM 13 CA THR A 15 -3.216 6.079 5.869 1.00 0.80 C ATOM 14 CA GLN A 16 -3.720 8.161 2.736 1.00 6.60 C ATOM 15 CA ALA A 17 -5.412 5.239 1.042 1.00 19.00 C ATOM 16 CA GLN A 18 -8.414 5.566 3.367 1.00 16.50 C ATOM 17 CA PHE A 19 -8.927 9.259 2.684 1.00 24.20 C ATOM 18 CA ILE A 20 -9.000 9.047 -1.132 1.00 22.20 C ATOM 19 CA MET A 21 -11.355 6.137 -0.744 1.00 20.40 C ATOM 20 CA GLU A 22 -13.965 7.901 1.333 1.00 32.80 C ATOM 21 CA LYS A 23 -13.607 11.091 -0.638 1.00 38.80 C ATOM 22 CA TYR A 24 -13.672 9.736 -4.206 1.00 28.40 C ATOM 23 CA GLY A 25 -15.403 6.421 -3.690 1.00 28.70 C ATOM 24 CA ILE A 26 -13.003 4.072 -5.495 1.00 14.50 C ATOM 25 CA PRO A 27 -12.191 0.897 -3.497 1.00 20.70 C ATOM 26 CA GLN A 28 -8.831 0.458 -1.829 1.00 20.90 C ATOM 27 CA ILE A 29 -6.962 -2.617 -3.095 1.00 19.20 C ATOM 28 CA SER A 30 -4.228 -3.415 -0.563 1.00 10.00 C ATOM 29 CA THR A 31 -2.341 -6.563 -1.388 1.00 10.20 C ATOM 30 CA GLY A 32 -0.837 -6.874 2.036 1.00 4.60 C ATOM 31 CA ASP A 33 -4.275 -6.517 3.505 1.00 23.60 C ATOM 32 CA MET A 34 -5.632 -9.304 1.297 1.00 9.00 C ATOM 33 CA LEU A 35 -2.618 -11.438 2.105 1.00 17.80 C ATOM 34 CA ARG A 36 -3.124 -10.987 5.834 1.00 19.40 C ATOM 35 CA ALA A 37 -6.862 -11.723 5.612 1.00 15.50 C ATOM 36 CA ALA A 38 -6.309 -14.780 3.482 1.00 12.30 C ATOM 37 CA VAL A 39 -3.540 -15.963 5.767 1.00 14.30 C ATOM 38 CA LYS A 40 -5.924 -15.706 8.733 1.00 36.10 C ATOM 39 CA SER A 41 -9.157 -17.010 7.155 1.00 34.00 C ATOM 40 CA GLY A 42 -6.913 -19.748 5.764 1.00 17.40 C ATOM 41 CA SER A 43 -8.168 -18.943 2.225 1.00 17.00 C ATOM 42 CA GLU A 44 -6.694 -21.193 -0.439 1.00 31.80 C ATOM 43 CA LEU A 45 -5.429 -18.267 -2.455 1.00 24.10 C ATOM 44 CA GLY A 46 -3.040 -16.582 -0.080 1.00 19.60 C ATOM 45 CA LYS A 47 -2.537 -18.670 3.040 1.00 24.40 C ATOM 46 CA GLN A 48 0.911 -19.624 1.681 1.00 23.50 C ATOM 47 CA ALA A 49 2.097 -16.079 2.120 1.00 22.90 C ATOM 48 CA LYS A 50 2.404 -16.464 5.922 1.00 20.40 C ATOM 49 CA ASP A 51 6.095 -17.314 6.453 1.00 35.90 C ATOM 50 CA ILE A 52 7.336 -14.962 3.723 1.00 32.10 C ATOM 51 CA MET A 53 5.512 -11.916 5.182 1.00 24.20 C ATOM 52 CA ASP A 54 6.728 -12.602 8.698 1.00 31.80 C ATOM 53 CA ALA A 55 10.279 -12.797 7.333 1.00 17.50 C ATOM 54 CA GLY A 56 10.080 -9.467 5.550 1.00 10.60 C ATOM 55 CA LYS A 57 10.452 -11.043 2.145 1.00 9.80 C ATOM 56 CA LEU A 58 8.282 -10.222 -0.806 1.00 12.40 C ATOM 57 CA VAL A 59 5.739 -12.895 -1.802 1.00 18.90 C ATOM 58 CA THR A 60 5.988 -14.491 -5.294 1.00 19.60 C ATOM 59 CA ASP A 61 4.674 -12.364 -8.198 1.00 22.40 C ATOM 60 CA GLU A 62 2.374 -15.041 -9.523 1.00 35.10 C ATOM 61 CA LEU A 63 0.429 -15.390 -6.231 1.00 20.50 C ATOM 62 CA VAL A 64 -0.216 -11.672 -5.833 1.00 8.80 C ATOM 63 CA ILE A 65 -0.960 -10.905 -9.481 1.00 15.60 C ATOM 64 CA ALA A 66 -3.642 -13.555 -9.151 1.00 13.10 C ATOM 65 CA LEU A 67 -5.208 -11.967 -6.040 1.00 8.00 C ATOM 66 CA VAL A 68 -5.271 -8.583 -7.698 1.00 6.20 C ATOM 67 CA LYS A 69 -6.712 -10.101 -10.850 1.00 27.20 C ATOM 68 CA GLU A 70 -9.405 -11.668 -8.734 1.00 36.60 C ATOM 69 CA ARG A 71 -10.264 -8.511 -6.771 1.00 23.90 C ATOM 70 CA ILE A 72 -10.308 -6.081 -9.683 1.00 24.00 C ATOM 71 CA ALA A 73 -12.877 -8.558 -10.919 1.00 54.00 C ATOM 72 CA GLN A 74 -15.476 -7.385 -8.340 1.00 46.10 C ATOM 73 CA GLU A 75 -18.046 -4.966 -9.666 1.00 70.10 C ATOM 74 CA ASP A 76 -17.114 -2.315 -7.115 1.00 43.40 C ATOM 75 CA CYS A 77 -13.901 -1.665 -9.024 1.00 18.30 C ATOM 76 CA ARG A 78 -15.670 -0.887 -12.309 1.00 59.60 C ATOM 77 CA ASN A 79 -15.494 2.859 -11.675 1.00 69.50 C ATOM 78 CA GLY A 80 -11.918 2.920 -10.523 1.00 22.90 C ATOM 79 CA PHE A 81 -9.697 1.506 -7.842 1.00 26.40 C ATOM 80 CA LEU A 82 -6.719 2.281 -5.705 1.00 1.40 C ATOM 81 CA LEU A 83 -3.784 -0.089 -5.863 1.00 8.40 C ATOM 82 CA ASP A 84 -2.164 0.399 -2.499 1.00 0.40 C ATOM 83 CA GLY A 85 0.883 -1.855 -2.394 1.00 16.20 C ATOM 84 CA PHE A 86 0.927 -3.068 -5.964 1.00 5.30 C ATOM 85 CA PRO A 87 2.811 -3.223 -8.112 1.00 0.40 C ATOM 86 CA ARG A 88 5.837 -4.005 -6.018 1.00 0.40 C ATOM 87 CA THR A 89 7.988 -5.150 -8.948 1.00 3.00 C ATOM 88 CA ILE A 90 8.690 -4.657 -12.653 1.00 20.90 C ATOM 89 CA PRO A 91 7.156 -8.110 -13.496 1.00 13.50 C ATOM 90 CA GLN A 92 4.067 -7.149 -11.494 1.00 11.40 C ATOM 91 CA ALA A 93 3.956 -3.781 -13.257 1.00 23.50 C ATOM 92 CA ASP A 94 4.473 -5.446 -16.613 1.00 25.80 C ATOM 93 CA ALA A 95 1.703 -7.977 -15.958 1.00 19.40 C ATOM 94 CA MET A 96 -0.738 -5.063 -15.515 1.00 33.90 C ATOM 95 CA LYS A 97 0.262 -3.571 -18.863 1.00 51.00 C ATOM 96 CA GLU A 98 -0.483 -6.742 -20.792 1.00 54.70 C ATOM 97 CA ALA A 99 -3.740 -7.205 -18.963 1.00 32.50 C ATOM 98 CA GLY A 100 -4.592 -3.677 -20.152 1.00 39.60 C ATOM 99 CA ILE A 101 -4.821 -2.219 -16.636 1.00 36.10 C ATOM 100 CA ASN A 102 -3.933 1.478 -17.000 1.00 51.10 C ATOM 101 CA VAL A 103 -3.789 3.903 -14.114 1.00 14.90 C ATOM 102 CA ASP A 104 -4.616 7.614 -14.209 1.00 38.20 C ATOM 103 CA TYR A 105 -2.132 8.759 -11.553 1.00 18.50 C ATOM 104 CA VAL A 106 0.916 7.317 -9.807 1.00 7.40 C ATOM 105 CA LEU A 107 1.733 9.019 -6.506 1.00 8.50 C ATOM 106 CA GLU A 108 5.197 8.662 -5.068 1.00 7.60 C ATOM 107 CA PHE A 109 5.331 9.132 -1.295 1.00 8.10 C ATOM 108 CA ASP A 110 8.750 10.510 -0.498 1.00 8.70 C ATOM 109 CA VAL A 111 9.969 9.605 3.026 1.00 3.40 C ATOM 110 CA PRO A 112 13.504 9.192 4.463 1.00 10.50 C ATOM 111 CA ASP A 113 14.747 5.812 5.518 1.00 17.80 C ATOM 112 CA GLU A 114 15.537 7.103 9.021 1.00 36.60 C ATOM 113 CA LEU A 115 11.854 7.973 9.620 1.00 18.50 C ATOM 114 CA ILE A 116 10.680 4.444 8.867 1.00 12.90 C ATOM 115 CA VAL A 117 11.618 2.285 11.866 1.00 1.70 C ATOM 116 CA ASP A 118 9.874 4.660 14.315 1.00 27.70 C ATOM 117 CA ARG A 119 6.716 5.114 12.250 1.00 0.50 C ATOM 118 CA ILE A 120 6.208 1.419 11.916 1.00 7.80 C ATOM 119 CA VAL A 121 7.043 0.288 15.484 1.00 18.40 C ATOM 120 CA GLY A 122 4.155 2.404 16.772 1.00 22.90 C ATOM 121 CA ARG A 123 1.628 1.422 14.086 1.00 19.20 C ATOM 122 CA ARG A 124 -1.629 -0.281 15.124 1.00 13.20 C ATOM 123 CA VAL A 125 -4.404 -1.436 12.824 1.00 8.60 C ATOM 124 CA HIS A 126 -8.022 -2.419 12.728 1.00 18.80 C ATOM 125 CA ALA A 127 -7.473 -5.667 10.791 1.00 15.00 C ATOM 126 CA PRO A 128 -11.152 -6.071 9.868 1.00 9.00 C ATOM 127 CA SER A 129 -11.079 -2.836 7.885 1.00 24.00 C ATOM 128 CA GLY A 130 -7.364 -2.254 7.581 1.00 26.40 C ATOM 129 CA ARG A 131 -7.699 1.228 9.208 1.00 3.90 C ATOM 130 CA VAL A 132 -4.252 2.271 10.336 1.00 20.80 C ATOM 131 CA TYR A 133 -3.188 4.384 13.370 1.00 8.90 C ATOM 132 CA HIS A 134 -0.031 5.452 15.061 1.00 8.70 C ATOM 133 CA VAL A 135 0.200 5.738 18.843 1.00 7.20 C ATOM 134 CA LYS A 136 1.980 9.140 18.580 1.00 12.60 C ATOM 135 CA PHE A 137 1.675 10.685 15.067 1.00 8.00 C ATOM 136 CA ASN A 138 -1.964 9.798 14.276 1.00 17.80 C ATOM 137 CA PRO A 139 -3.602 8.037 17.258 1.00 21.30 C ATOM 138 CA PRO A 140 -7.229 6.895 17.783 1.00 31.90 C ATOM 139 CA LYS A 141 -9.890 9.039 19.493 1.00 25.60 C ATOM 140 CA VAL A 142 -9.899 6.329 22.214 1.00 18.00 C ATOM 141 CA GLU A 143 -6.651 4.603 23.105 1.00 17.60 C ATOM 142 CA GLY A 144 -6.507 1.172 21.547 1.00 8.40 C ATOM 143 CA LYS A 145 -9.859 1.318 19.781 1.00 3.40 C ATOM 144 CA ASP A 146 -10.860 1.709 16.180 1.00 10.90 C ATOM 145 CA ASP A 147 -12.676 4.995 15.705 1.00 15.30 C ATOM 146 CA THR A 149 -16.431 0.398 15.349 1.00 15.70 C ATOM 147 CA GLY A 150 -14.821 0.729 18.739 1.00 0.90 C ATOM 148 CA GLU A 151 -13.040 -2.593 18.181 1.00 17.60 C ATOM 149 CA GLU A 152 -9.727 -3.435 19.832 1.00 23.20 C ATOM 150 CA LEU A 153 -6.725 -2.549 17.661 1.00 22.30 C ATOM 151 CA THR A 154 -3.673 -4.750 17.016 1.00 29.40 C ATOM 152 CA THR A 155 -0.030 -4.617 16.012 1.00 23.00 C ATOM 153 CA ARG A 156 0.979 -6.353 12.758 1.00 10.80 C ATOM 154 CA LYS A 157 3.092 -9.494 13.030 1.00 49.20 C ATOM 155 CA ASP A 158 5.694 -8.092 10.641 1.00 15.90 C ATOM 156 CA ASP A 159 6.008 -4.755 12.516 1.00 20.10 C ATOM 157 CA GLN A 160 9.316 -5.087 14.337 1.00 40.30 C ATOM 158 CA GLU A 161 12.629 -3.277 13.820 1.00 35.40 C ATOM 159 CA GLU A 162 14.519 -6.232 12.280 1.00 22.40 C ATOM 160 CA THR A 163 11.817 -7.165 9.866 1.00 12.60 C ATOM 161 CA VAL A 164 11.443 -3.516 8.903 1.00 6.60 C ATOM 162 CA ARG A 165 15.100 -3.483 8.049 1.00 22.80 C ATOM 163 CA LYS A 166 14.828 -6.566 5.777 1.00 5.00 C ATOM 164 CA ARG A 167 11.720 -4.895 4.353 1.00 0.40 C ATOM 165 CA LEU A 168 13.513 -1.679 3.456 1.00 16.40 C ATOM 166 CA VAL A 169 16.231 -3.421 1.465 1.00 16.10 C ATOM 167 CA GLU A 170 13.826 -5.451 -0.706 1.00 10.20 C ATOM 168 CA TYR A 171 12.076 -2.149 -1.242 1.00 10.20 C ATOM 169 CA HIS A 172 15.309 -0.682 -2.489 1.00 26.00 C ATOM 170 CA GLN A 173 16.135 -3.679 -4.681 1.00 19.00 C ATOM 171 CA MET A 174 12.783 -4.711 -6.156 1.00 2.30 C ATOM 172 CA THR A 175 10.190 -1.935 -5.742 1.00 12.70 C ATOM 173 CA ALA A 176 12.304 1.210 -6.010 1.00 4.40 C ATOM 174 CA PRO A 177 13.002 0.689 -9.741 1.00 0.40 C ATOM 175 CA LEU A 178 9.323 1.339 -10.298 1.00 3.90 C ATOM 176 CA ILE A 179 9.726 5.059 -9.800 1.00 25.40 C ATOM 177 CA GLY A 180 11.748 5.060 -12.970 1.00 14.40 C ATOM 178 CA TYR A 181 9.196 2.775 -14.575 1.00 28.60 C ATOM 179 CA TYR A 182 6.250 5.105 -14.172 1.00 16.60 C ATOM 180 CA SER A 183 8.402 8.184 -14.661 1.00 18.20 C ATOM 181 CA LYS A 184 8.791 6.868 -18.186 1.00 26.80 C ATOM 182 CA GLU A 185 5.048 6.064 -18.486 1.00 20.90 C ATOM 183 CA ALA A 186 4.296 9.603 -17.370 1.00 15.30 C ATOM 184 CA GLU A 187 6.739 10.978 -19.993 1.00 37.70 C ATOM 185 CA ALA A 188 5.034 9.038 -22.721 1.00 45.20 C ATOM 186 CA GLY A 189 1.629 10.410 -21.608 1.00 34.30 C ATOM 187 CA ASN A 190 0.275 7.038 -20.447 1.00 48.10 C ATOM 188 CA THR A 191 -0.125 8.330 -16.882 1.00 37.10 C ATOM 189 CA LYS A 192 0.300 11.259 -14.462 1.00 32.60 C ATOM 190 CA TYR A 193 3.236 11.098 -12.032 1.00 24.90 C ATOM 191 CA ALA A 194 3.372 13.012 -8.723 1.00 11.70 C ATOM 192 CA LYS A 195 5.704 12.973 -5.802 1.00 20.50 C ATOM 193 CA VAL A 196 4.619 14.283 -2.408 1.00 10.80 C ATOM 194 CA ASP A 197 6.378 14.929 0.893 1.00 12.50 C ATOM 195 CA GLY A 198 5.407 12.096 3.172 1.00 0.40 C ATOM 196 CA THR A 199 7.224 13.674 6.170 1.00 26.50 C ATOM 197 CA LYS A 200 4.513 16.378 6.552 1.00 5.40 C ATOM 198 CA PRO A 201 1.617 15.993 8.951 1.00 14.90 C ATOM 199 CA VAL A 202 -1.080 13.602 7.831 1.00 0.40 C ATOM 200 CA ALA A 203 -3.687 16.374 7.594 1.00 22.10 C ATOM 201 CA GLU A 204 -1.255 18.287 5.381 1.00 28.80 C ATOM 202 CA VAL A 205 -0.323 15.433 2.997 1.00 21.10 C ATOM 203 CA ARG A 206 -4.055 14.953 2.615 1.00 3.70 C ATOM 204 CA ALA A 207 -4.452 18.466 1.269 1.00 21.40 C ATOM 205 CA ASP A 208 -1.516 17.981 -1.094 1.00 28.80 C ATOM 206 CA LEU A 209 -3.162 14.910 -2.518 1.00 4.40 C ATOM 207 CA GLU A 210 -6.424 16.781 -2.782 1.00 26.50 C ATOM 208 CA LYS A 211 -4.528 19.426 -4.804 1.00 52.40 C ATOM 209 CA ILE A 212 -3.128 16.753 -7.102 1.00 40.00 C ATOM 210 CA LEU A 213 -6.458 15.025 -7.831 1.00 48.50 C ATOM 211 CA GLY A 214 -9.531 17.208 -7.391 1.00 87.20 C ENDMDL END python-csb-1.2.3+dfsg.orig/csb/test/data/d1b24a2.hhm0000666000000000000000000002115112266476572020400 0ustar rootrootHHsearch 1.5 NAME d1b24a2 d.95.2.1 (A:100-179) DNA endonuclease I-dmoI {Archaeon Desulfurococcus mobilis [TaxId: 2274]} FAM d.95.2.1 LENG 80 match states, 80 columns in multiple alignment NEFF 1.5 PCT False SEQ >ss_dssp GCCHHHHHHHHHHHHHHHSCTTCSSCEEEESCHHHHHHHHHHHHHTTCCEEEEEEETTTTEEEEEECGGGHHHHHHHHC- >ss_pred CCCHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHCCCEEEEECCCCCCEEEEECCCHHHHHHHHCCCC >ss_conf 97867889998765421365112478876313689999999999708601487426645279994586536655320579 >Consensus gfxpxErxAFIxGLYdAEGDKtgrRaRiWNKNxrLLelVxxWLxexGiestihLDDkRHGVYVLevpxxxRxkfxxxixx >d1b24a2 d.95.2.1 (A:100-179) DNA endonuclease I-dmoI {Archaeon Desulfurococcus mobilis [TaxId: 2274]} LFNMREQIAFIKGLYVAEGDKTLKRLRIWNKNKALLEIVSRWLNNLGVRNTIHLDDHRHGVYVLNISLRDRIKFVHTILS >gi|47155410|dbj|BAD18906.1|(4-179:234) rRNA intron-encoded endonuclease [Thermoproteus sp. IC-062] gi|47155408|dbj|BAD18905.1| rRNA intron-encoded endonuclease [Thermoproteus sp. IC-061] E=4e-47 s/c=0.40 id=58% cov=98% GFQPSERAAFIEGLYDAEGDKSGRRARIWNKNLRLLELVKNWLSEFGIESTIHLDDKRHGVYVLEVpsPYRDRfFKLIHP--- >gi|126460471|ref|YP_001056749.1|(5-180:235) hypothetical protein Pcal_1867 [Pyrobaculum calidifontis JCM 11548] gi|126250192|gb|ABO09283.1| hypothetical protein Pcal_1867 [Pyrobaculum calidifontis JCM 11548] E=4e-77 s/c=0.70 id=48% cov=101% GLAPDERIAFIRGLYDAEGDKTGRRARLWNKNRRLLDLVGSWLRELGIESRVYLDDKRHGVYVLEVPSPYRRRFFELLYP >gi|47155410|dbj|BAD18906.1|(4-179:234) rRNA intron-encoded endonuclease [Thermoproteus sp. IC-062] gi|47155408|dbj|BAD18905.1| rRNA intron-encoded endonuclease [Thermoproteus sp. IC-061] E=1e-76 s/c=0.68 id=53% cov=101% GFQPSERAAFIEGLYDAEGDKSGRRARIWNKNLRLLELVKNWLSEFGIESTIHLDDKRHGVYVLEVPSPYRDRFFKLIHP # NULL 3706 5728 4211 4064 4839 3729 4763 4308 4069 3323 5509 4640 4464 4937 4285 4423 3815 3783 6325 4665 HMM A C D E F G H I K L M N P Q R S T V W Y M->M M->I M->D I->M I->I D->M D->D Neff Neff_I Neff_D 0 * * * * * * * * * L 1 * * * * * 530 * * * 1702 * * * * * * * * * * 1 0 * * * * * * 1508 0 0 F 2 * * * * 425 * * * * 1969 * * * * * * * * * * 2 0 * * * * * * 1508 0 0 N 3 1969 * * * * * * * * * * 1702 * 1194 * * * * * * 3 0 * * * * * * 1508 0 0 M 4 * * * * * * * * * * 1702 * 530 * * * * * * * 4 0 * * * * * * 1508 0 0 R 5 * * 1969 * * * * * * * * * * * 1702 1194 * * * * 5 0 * * * * * * 1508 0 0 E 6 * * * 0 * * * * * * * * * * * * * * * * 6 0 * * * * * * 1508 0 0 Q 7 * * * * * * * * * * * * * 1702 530 * * * * * 7 0 * * * * * * 1508 0 0 I 8 1194 * * * * * * 829 * * * * * * * * * * * * 8 0 * * * * * * 1508 0 0 A 9 0 * * * * * * * * * * * * * * * * * * * 9 0 * * * * * * 1508 0 0 F 10 * * * * 0 * * * * * * * * * * * * * * * 10 0 * * * * * * 1508 0 0 I 11 * * * * * * * 0 * * * * * * * * * * * * 11 0 * * * * * * 1508 0 0 K 12 * * * 1194 * * * * 1702 * * * * * 1969 * * * * * 12 0 * * * * * * 1508 0 0 G 13 * * * * * 0 * * * * * * * * * * * * * * 13 0 * * * * * * 1508 0 0 L 14 * * * * * * * * * 0 * * * * * * * * * * 14 0 * * * * * * 1508 0 0 Y 15 * * * * * * * * * * * * * * * * * * * 0 15 0 * * * * * * 1508 0 0 V 16 * * 530 * * * * * * * * * * * * * * 1702 * * 16 0 * * * * * * 1508 0 0 A 17 0 * * * * * * * * * * * * * * * * * * * 17 0 * * * * * * 1508 0 0 E 18 * * * 0 * * * * * * * * * * * * * * * * 18 0 * * * * * * 1508 0 0 G 19 * * * * * 0 * * * * * * * * * * * * * * 19 0 * * * * * * 1508 0 0 D 20 * * 0 * * * * * * * * * * * * * * * * * 20 0 * * * * * * 1508 0 0 K 21 * * * * * * * * 0 * * * * * * * * * * * 21 0 * * * * * * 1508 0 0 T 22 * * * * * * * * * * * * * * * 1194 829 * * * 22 0 * * * * * * 1508 0 0 L 23 * * * * * 530 * * * 1702 * * * * * * * * * * 23 0 * * * * * * 1508 0 0 K 24 * * * * * * * * 1702 * * * * * 530 * * * * * 24 0 * * * * * * 1508 0 0 R 25 * * * * * * * * * * * * * * 0 * * * * * 25 0 * * * * * * 1508 0 0 L 26 530 * * * * * * * * 1702 * * * * * * * * * * 26 0 * * * * * * 1508 0 0 R 27 * * * * * * * * * * * * * * 0 * * * * * 27 0 * * * * * * 1508 0 0 I 28 * * * * * * * 425 * 1969 * * * * * * * * * * 28 0 * * * * * * 1508 0 0 W 29 * * * * * * * * * * * * * * * * * * 0 * 29 0 * * * * * * 1508 0 0 N 30 * * * * * * * * * * * 0 * * * * * * * * 30 0 * * * * * * 1508 0 0 K 31 * * * * * * * * 0 * * * * * * * * * * * 31 0 * * * * * * 1508 0 0 N 32 * * * * * * * * * * * 0 * * * * * * * * 32 0 * * * * * * 1508 0 0 K 33 * * * * * * * * 1702 1194 * * * * 1969 * * * * * 33 0 * * * * * * 1508 0 0 A 34 1702 * * * * * * * * * * * * * 530 * * * * * 34 0 * * * * * * 1508 0 0 L 35 * * * * * * * * * 0 * * * * * * * * * * 35 0 * * * * * * 1508 0 0 L 36 * * * * * * * * * 0 * * * * * * * * * * 36 0 * * * * * * 1508 0 0 E 37 * * 1969 425 * * * * * * * * * * * * * * * * 37 0 * * * * * * 1508 0 0 I 38 * * * * * * * 1702 * 530 * * * * * * * * * * 38 0 * * * * * * 1508 0 0 V 39 * * * * * * * * * * * * * * * * * 0 * * 39 0 * * * * * * 1508 0 0 S 40 * * * * * 1969 * * 1194 * * * * * * 1702 * * * * 40 0 * * * * * * 1508 0 0 R 41 * * * * * * * * * * * 1194 * * 1702 1969 * * * * 41 0 * * * * * * 1508 0 0 W 42 * * * * * * * * * * * * * * * * * * 0 * 42 0 * * * * * * 1508 0 0 L 43 * * * * * * * * * 0 * * * * * * * * * * 43 0 * * * * * * 1508 0 0 N 44 * * * * * * * * * * * 1702 * * 1969 1194 * * * * 44 0 * * * * * * 1508 0 0 N 45 * * * 530 * * * * * * * 1702 * * * * * * * * 45 0 * * * * * * 1508 0 0 L 46 * * * * 1194 * * * * 829 * * * * * * * * * * 46 0 * * * * * * 1508 0 0 G 47 * * * * * 0 * * * * * * * * * * * * * * 47 0 * * * * * * 1508 0 0 V 48 * * * * * * * 530 * * * * * * * * * 1702 * * 48 0 * * * * * * 1508 0 0 R 49 * * * 530 * * * * * * * * * * 1702 * * * * * 49 0 * * * * * * 1508 0 0 N 50 * * * * * * * * * * * 1702 * * * 530 * * * * 50 0 * * * * * * 1508 0 0 T 51 * * * * * * * * * * * * * * 1969 * 425 * * * 51 0 * * * * * * 1508 0 0 I 52 * * * * * * * 425 * * * * * * * * * 1969 * * 52 0 * * * * * * 1508 0 0 H 53 * * * * * * 425 * * * * * * * * * * * * 1969 53 0 * * * * * * 1508 0 0 L 54 * * * * * * * * * 0 * * * * * * * * * * 54 0 * * * * * * 1508 0 0 D 55 * * 0 * * * * * * * * * * * * * * * * * 55 0 * * * * * * 1508 0 0 D 56 * * 0 * * * * * * * * * * * * * * * * * 56 0 * * * * * * 1508 0 0 H 57 * * * * * * 1702 * 530 * * * * * * * * * * * 57 0 * * * * * * 1508 0 0 R 58 * * * * * * * * * * * * * * 0 * * * * * 58 0 * * * * * * 1508 0 0 H 59 * * * * * * 0 * * * * * * * * * * * * * 59 0 * * * * * * 1508 0 0 G 60 * * * * * 0 * * * * * * * * * * * * * * 60 0 * * * * * * 1508 0 0 V 61 * * * * * * * * * * * * * * * * * 0 * * 61 0 * * * * * * 1508 0 0 Y 62 * * * * * * * * * * * * * * * * * * * 0 62 0 * * * * * * 1508 0 0 V 63 * * * * * * * * * * * * * * * * * 0 * * 63 0 * * * * * * 1508 0 0 L 64 * * * * * * * * * 0 * * * * * * * * * * 64 0 * * * * * * 1508 0 0 N 65 * * * 530 * * * * * * * 1702 * * * * * * * * 65 0 * * * * * * 1508 0 0 I 66 * * * * * * * 1702 * * * * * * * * * 530 * * 66 364 2165 * 1000 1000 * * 1508 1000 0 S 67 * * * * * * * * * * * * 530 * * 1702 * * * * 67 0 * * * * * * 1508 0 0 L 68 * * * * * * * * * 1702 * * * * * 1090 * * * 2165 68 0 * * * * * * 1508 0 0 R 69 * * * * * * * * * * * * 1090 * 915 * * * * * 69 0 * * * * * * 1508 0 0 D 70 * * 915 * * * * * * * * * * * * * * * * 1090 70 0 * * * * * * 1508 0 0 R 71 * * * * * * * * * * * * * * 0 * * * * * 71 364 2165 * 0 * * * 1508 1000 0 I 72 * * 2222 * 2165 * * 1702 * * * * * * 1969 * * * * * 72 0 * * * * * * 1508 0 0 K 73 * * * * * * * * 915 * * * * * 1090 * * * * * 73 0 * * * * * * 1508 0 0 F 74 * * * * 364 * * * * 2165 * * * * * * * * * * 74 0 * * * * * * 1508 0 0 V 75 * * * * 1090 * * 2165 * * * * * * * * * 1702 * * 75 0 * * * * * * 1508 0 0 H 76 * * * 1969 * * 915 * 2222 * * * * * * * * * * * 76 0 * * * * * * 1508 0 0 T 77 * * * * * * * * * 1090 * * 2165 * * * 1702 * * * 77 0 * * * * * * 1508 0 0 I 78 * * * * * * * 556 * 1645 * * * * * * * * * * 78 0 * * * * * * 1511 0 0 L 79 * * * * * * 1702 * * 1423 * * * * * * * * * 1645 79 0 * * * * * * 1511 0 0 S 80 * * * * * * * * * * * * 673 * * 1423 * * * * 80 0 * * 0 * * * 1511 0 0 // python-csb-1.2.3+dfsg.orig/csb/test/data/3shm_ca.pdb0000666000000000000000000314467412266476572020672 0ustar rootrootREMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D, E, F, G, H, I, REMARK 350 AND CHAINS: J, K, L, M, N, O, P, Q, R, REMARK 350 AND CHAINS: S, T REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT1 2 -0.500000 -0.866025 0.000000 0.00000 REMARK 350 BIOMT2 2 0.866025 -0.500000 0.000000 0.00000 REMARK 350 BIOMT3 2 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT1 3 -0.500000 0.866025 0.000000 0.00000 REMARK 350 BIOMT2 3 -0.866025 -0.500000 0.000000 0.00000 REMARK 350 BIOMT3 3 0.000000 0.000000 1.000000 0.00000 ATOM 1 CA VAL A 221 -11.813 -50.411 77.674 1.00 90.32 C ATOM 2 CA GLY A 222 -8.674 -52.419 76.949 1.00 84.42 C ATOM 3 CA ASN A 223 -6.546 -49.428 76.004 1.00 78.14 C ATOM 4 CA ALA A 224 -4.415 -47.272 78.305 1.00 79.25 C ATOM 5 CA SER A 225 -5.856 -43.802 78.877 1.00 73.72 C ATOM 6 CA GLY A 226 -2.465 -42.232 79.575 1.00 79.36 C ATOM 7 CA ASN A 227 1.207 -42.758 80.392 1.00 80.54 C ATOM 8 CA TRP A 228 3.354 -42.261 83.491 1.00 84.14 C ATOM 9 CA HIS A 229 4.778 -38.761 83.050 1.00 87.98 C ATOM 10 CA CYS A 230 7.035 -37.903 85.992 1.00 86.60 C ATOM 11 CA ASP A 231 10.344 -36.053 85.670 1.00 77.71 C ATOM 12 CA SER A 232 12.146 -32.708 85.917 1.00 85.42 C ATOM 13 CA THR A 233 13.781 -30.546 83.248 1.00 86.36 C ATOM 14 CA TRP A 234 16.212 -27.688 83.852 1.00 87.20 C ATOM 15 CA LEU A 235 16.221 -24.995 81.168 1.00 82.31 C ATOM 16 CA GLY A 236 18.383 -21.980 81.978 1.00 84.81 C ATOM 17 CA ASP A 237 15.933 -19.541 83.549 1.00 82.55 C ATOM 18 CA ARG A 238 13.084 -22.051 83.801 1.00 78.76 C ATOM 19 CA VAL A 239 12.378 -25.465 85.309 1.00 80.53 C ATOM 20 CA ILE A 240 9.546 -27.895 84.576 1.00 82.09 C ATOM 21 CA THR A 241 8.368 -30.438 87.145 1.00 76.41 C ATOM 22 CA THR A 242 5.936 -33.240 86.335 1.00 79.41 C ATOM 23 CA SER A 243 4.540 -35.569 89.003 1.00 80.67 C ATOM 24 CA THR A 244 2.327 -38.653 88.756 1.00 84.90 C ATOM 25 CA ARG A 245 0.679 -40.550 91.611 1.00 84.32 C ATOM 26 CA THR A 246 -1.827 -43.383 91.998 1.00 79.16 C ATOM 27 CA TRP A 247 -5.007 -42.345 93.802 1.00 80.43 C ATOM 28 CA ALA A 248 -7.974 -44.117 95.381 1.00 81.61 C ATOM 29 CA LEU A 249 -11.463 -42.726 95.999 1.00 84.72 C ATOM 30 CA PRO A 250 -14.136 -44.376 98.202 1.00 92.71 C ATOM 31 CA THR A 251 -17.804 -43.394 98.413 1.00 86.25 C ATOM 32 CA TYR A 252 -18.285 -40.659 101.013 1.00 83.19 C ATOM 33 CA ASN A 253 -21.327 -40.116 103.233 1.00 86.61 C ATOM 34 CA ASN A 254 -23.074 -42.842 101.240 1.00 87.62 C ATOM 35 CA HIS A 255 -23.889 -40.418 98.414 1.00 87.00 C ATOM 36 CA LEU A 256 -25.336 -37.933 100.910 1.00 79.05 C ATOM 37 CA TYR A 257 -24.900 -34.328 101.998 1.00 88.54 C ATOM 38 CA LYS A 258 -24.915 -33.867 105.774 1.00 89.89 C ATOM 39 CA GLN A 259 -25.320 -30.876 108.082 1.00 88.48 C ATOM 40 CA ILE A 260 -22.478 -30.657 110.600 1.00 86.67 C ATOM 41 CA SER A 261 -21.846 -28.428 113.615 1.00101.55 C ATOM 42 CA SER A 262 -20.369 -28.226 117.113 1.00101.41 C ATOM 43 CA ALA A 263 -23.848 -28.735 118.557 1.00102.85 C ATOM 44 CA SER A 264 -23.902 -31.161 121.488 1.00105.24 C ATOM 45 CA THR A 265 -20.137 -31.582 121.825 1.00109.09 C ATOM 46 CA GLY A 266 -17.205 -30.358 123.890 1.00104.13 C ATOM 47 CA ALA A 267 -18.753 -26.942 123.290 1.00105.93 C ATOM 48 CA SER A 268 -16.284 -24.098 123.870 1.00101.04 C ATOM 49 CA ASN A 269 -17.539 -20.827 122.384 1.00107.95 C ATOM 50 CA ASP A 270 -14.187 -20.532 120.610 1.00101.20 C ATOM 51 CA ASN A 271 -14.482 -23.791 118.672 1.00 92.33 C ATOM 52 CA HIS A 272 -18.067 -23.647 117.403 1.00 97.11 C ATOM 53 CA TYR A 273 -18.653 -24.318 113.708 1.00 96.01 C ATOM 54 CA PHE A 274 -21.439 -24.841 111.176 1.00 95.74 C ATOM 55 CA GLY A 275 -21.041 -26.369 107.724 1.00 88.27 C ATOM 56 CA TYR A 276 -21.835 -29.349 105.515 1.00 81.42 C ATOM 57 CA SER A 277 -20.272 -32.630 104.392 1.00 82.18 C ATOM 58 CA THR A 278 -20.270 -33.493 100.688 1.00 88.61 C ATOM 59 CA PRO A 279 -19.944 -36.936 99.043 1.00 82.47 C ATOM 60 CA TRP A 280 -17.217 -35.355 96.905 1.00 80.40 C ATOM 61 CA GLY A 281 -13.444 -35.720 97.032 1.00 81.81 C ATOM 62 CA TYR A 282 -10.782 -33.289 95.845 1.00 84.61 C ATOM 63 CA PHE A 283 -7.263 -33.271 94.409 1.00 79.10 C ATOM 64 CA ASP A 284 -4.670 -31.166 96.218 1.00 88.80 C ATOM 65 CA PHE A 285 -0.960 -30.598 95.627 1.00 85.91 C ATOM 66 CA ASN A 286 -0.401 -27.372 97.554 1.00 81.91 C ATOM 67 CA ARG A 287 2.777 -28.888 99.007 1.00 80.76 C ATOM 68 CA PHE A 288 6.174 -28.244 97.418 1.00 84.22 C ATOM 69 CA HIS A 289 7.455 -31.799 97.847 1.00 80.41 C ATOM 70 CA CYS A 290 4.600 -32.845 95.562 1.00 88.08 C ATOM 71 CA HIS A 291 6.583 -31.479 92.625 1.00 80.66 C ATOM 72 CA PHE A 292 10.247 -30.905 93.466 1.00 82.85 C ATOM 73 CA SER A 293 12.509 -33.753 94.528 1.00 81.27 C ATOM 74 CA PRO A 294 14.996 -33.338 97.397 1.00 78.90 C ATOM 75 CA ARG A 295 17.822 -33.041 94.854 1.00 82.83 C ATOM 76 CA ASP A 296 15.801 -30.651 92.695 1.00 85.09 C ATOM 77 CA TRP A 297 14.910 -28.623 95.780 1.00 84.35 C ATOM 78 CA GLN A 298 18.647 -28.419 96.428 1.00 79.37 C ATOM 79 CA ARG A 299 19.563 -27.241 92.927 1.00 79.02 C ATOM 80 CA LEU A 300 16.914 -24.536 93.177 1.00 78.33 C ATOM 81 CA ILE A 301 18.179 -23.329 96.555 1.00 82.84 C ATOM 82 CA ASN A 302 21.945 -23.234 96.029 1.00 80.56 C ATOM 83 CA ASN A 303 21.748 -21.435 92.685 1.00 78.85 C ATOM 84 CA ASN A 304 18.690 -19.164 92.557 1.00 80.78 C ATOM 85 CA TRP A 305 17.829 -15.853 94.228 1.00 84.55 C ATOM 86 CA GLY A 306 14.142 -16.476 93.564 1.00 78.76 C ATOM 87 CA PHE A 307 11.444 -18.423 91.738 1.00 75.88 C ATOM 88 CA ARG A 308 7.734 -18.420 90.905 1.00 75.49 C ATOM 89 CA PRO A 309 4.926 -20.540 89.400 1.00 73.37 C ATOM 90 CA LYS A 310 3.992 -19.982 85.747 1.00 78.72 C ATOM 91 CA ARG A 311 1.865 -22.586 83.965 1.00 81.88 C ATOM 92 CA LEU A 312 -0.086 -25.651 85.069 1.00 81.79 C ATOM 93 CA ASN A 313 -1.172 -28.852 83.332 1.00 76.96 C ATOM 94 CA PHE A 314 -3.479 -31.306 85.100 1.00 74.27 C ATOM 95 CA LYS A 315 -4.196 -34.808 83.790 1.00 76.07 C ATOM 96 CA LEU A 316 -6.599 -37.487 85.012 1.00 69.41 C ATOM 97 CA PHE A 317 -6.414 -40.902 83.358 1.00 75.59 C ATOM 98 CA ASN A 318 -6.645 -44.692 83.681 1.00 72.67 C ATOM 99 CA ILE A 319 -9.971 -44.612 85.512 1.00 78.04 C ATOM 100 CA GLN A 320 -10.571 -47.905 87.311 1.00 81.27 C ATOM 101 CA VAL A 321 -13.969 -48.238 88.983 1.00 81.66 C ATOM 102 CA LYS A 322 -14.038 -51.303 91.234 1.00 94.73 C ATOM 103 CA GLU A 323 -17.195 -52.877 92.664 1.00100.60 C ATOM 104 CA VAL A 324 -17.061 -54.626 96.044 1.00106.55 C ATOM 105 CA THR A 325 -19.356 -57.110 97.795 1.00114.45 C ATOM 106 CA THR A 326 -19.059 -59.067 101.045 1.00127.61 C ATOM 107 CA ASN A 327 -20.832 -62.071 102.575 1.00138.76 C ATOM 108 CA ASP A 328 -20.191 -64.445 105.483 1.00143.97 C ATOM 109 CA GLY A 329 -16.582 -63.292 105.756 1.00136.03 C ATOM 110 CA VAL A 330 -16.062 -63.640 102.014 1.00134.23 C ATOM 111 CA THR A 331 -15.011 -60.347 100.419 1.00120.58 C ATOM 112 CA THR A 332 -14.684 -60.274 96.630 1.00108.19 C ATOM 113 CA ILE A 333 -13.924 -57.255 94.442 1.00102.06 C ATOM 114 CA ALA A 334 -14.988 -56.974 90.798 1.00100.64 C ATOM 115 CA ASN A 335 -14.866 -54.548 87.873 1.00 92.47 C ATOM 116 CA ASN A 336 -17.891 -52.402 87.080 1.00 84.29 C ATOM 117 CA LEU A 337 -16.885 -51.595 83.502 1.00 79.64 C ATOM 118 CA THR A 338 -20.114 -49.694 82.849 1.00 78.31 C ATOM 119 CA SER A 339 -19.534 -47.230 85.687 1.00 84.90 C ATOM 120 CA THR A 340 -18.616 -43.543 85.713 1.00 77.36 C ATOM 121 CA VAL A 341 -16.828 -41.091 87.991 1.00 78.17 C ATOM 122 CA GLN A 342 -17.701 -37.396 87.869 1.00 81.39 C ATOM 123 CA VAL A 343 -15.105 -34.613 87.748 1.00 82.12 C ATOM 124 CA PHE A 344 -15.229 -30.829 87.448 1.00 78.25 C ATOM 125 CA SER A 345 -13.098 -27.763 88.161 1.00 82.38 C ATOM 126 CA ASP A 346 -14.363 -24.770 90.132 1.00 89.58 C ATOM 127 CA SER A 347 -12.636 -22.363 87.753 1.00 88.72 C ATOM 128 CA GLU A 348 -14.978 -19.553 88.783 1.00 83.60 C ATOM 129 CA TYR A 349 -14.238 -19.834 92.502 1.00 83.91 C ATOM 130 CA GLN A 350 -17.942 -20.202 93.243 1.00 84.85 C ATOM 131 CA LEU A 351 -17.315 -22.895 95.857 1.00 81.76 C ATOM 132 CA PRO A 352 -15.610 -22.420 99.257 1.00 80.19 C ATOM 133 CA TYR A 353 -11.838 -22.620 98.747 1.00 78.67 C ATOM 134 CA VAL A 354 -10.284 -25.012 101.268 1.00 78.59 C ATOM 135 CA LEU A 355 -6.734 -25.304 99.913 1.00 81.65 C ATOM 136 CA GLY A 356 -5.508 -22.265 101.828 1.00 89.91 C ATOM 137 CA SER A 357 -5.548 -24.321 105.018 1.00 85.18 C ATOM 138 CA ALA A 358 -2.527 -26.623 105.253 1.00 89.73 C ATOM 139 CA HIS A 359 -4.493 -29.883 105.246 1.00 87.60 C ATOM 140 CA GLN A 360 -3.363 -33.441 104.558 1.00 94.14 C ATOM 141 CA GLY A 361 -4.252 -35.688 101.629 1.00 89.00 C ATOM 142 CA CYS A 362 -1.973 -34.115 99.041 1.00 84.59 C ATOM 143 CA LEU A 363 0.128 -36.054 96.547 1.00 84.82 C ATOM 144 CA PRO A 364 2.686 -38.249 98.369 1.00 74.88 C ATOM 145 CA PRO A 365 6.226 -36.790 98.254 1.00 83.33 C ATOM 146 CA PHE A 366 7.336 -40.288 97.245 1.00 82.28 C ATOM 147 CA PRO A 367 6.236 -41.289 93.705 1.00 78.50 C ATOM 148 CA ALA A 368 5.756 -44.993 94.492 1.00 84.34 C ATOM 149 CA ASP A 369 3.348 -44.167 97.332 1.00 79.51 C ATOM 150 CA VAL A 370 -0.424 -44.443 96.934 1.00 76.35 C ATOM 151 CA PHE A 371 -2.867 -41.984 98.511 1.00 81.08 C ATOM 152 CA MET A 372 -6.580 -41.429 99.081 1.00 80.21 C ATOM 153 CA ILE A 373 -8.615 -38.465 97.871 1.00 76.19 C ATOM 154 CA PRO A 374 -9.553 -36.147 100.775 1.00 82.66 C ATOM 155 CA GLN A 375 -13.262 -35.533 101.359 1.00 80.78 C ATOM 156 CA TYR A 376 -14.623 -32.057 100.638 1.00 79.96 C ATOM 157 CA GLY A 377 -16.234 -30.098 103.466 1.00 81.92 C ATOM 158 CA TYR A 378 -17.004 -26.402 103.852 1.00 80.49 C ATOM 159 CA LEU A 379 -18.175 -23.986 106.546 1.00 83.32 C ATOM 160 CA THR A 380 -20.472 -20.956 106.647 1.00 91.36 C ATOM 161 CA LEU A 381 -21.679 -18.130 108.899 1.00 88.45 C ATOM 162 CA ASN A 382 -22.070 -19.790 112.296 1.00 98.23 C ATOM 163 CA ASN A 383 -23.442 -18.424 115.563 1.00100.31 C ATOM 164 CA GLY A 384 -22.296 -20.841 118.254 1.00 90.33 C ATOM 165 CA SER A 385 -23.222 -24.216 116.777 1.00105.51 C ATOM 166 CA GLN A 386 -26.171 -22.388 115.222 1.00 99.59 C ATOM 167 CA ALA A 387 -26.287 -20.870 111.736 1.00 95.82 C ATOM 168 CA VAL A 388 -27.898 -17.622 110.605 1.00 90.13 C ATOM 169 CA GLY A 389 -30.120 -16.684 107.674 1.00 93.28 C ATOM 170 CA ARG A 390 -27.300 -15.326 105.537 1.00 86.05 C ATOM 171 CA SER A 391 -25.525 -18.696 105.627 1.00 96.41 C ATOM 172 CA SER A 392 -24.815 -20.521 102.366 1.00 84.77 C ATOM 173 CA PHE A 393 -25.439 -24.157 101.456 1.00 79.31 C ATOM 174 CA TYR A 394 -23.797 -25.305 98.227 1.00 83.17 C ATOM 175 CA CYS A 395 -24.633 -28.383 96.152 1.00 82.27 C ATOM 176 CA LEU A 396 -21.793 -29.720 94.009 1.00 85.94 C ATOM 177 CA GLU A 397 -24.365 -31.655 91.987 1.00 87.65 C ATOM 178 CA TYR A 398 -25.616 -28.316 90.675 1.00 83.82 C ATOM 179 CA PHE A 399 -22.362 -27.989 88.734 1.00 83.38 C ATOM 180 CA PRO A 400 -21.833 -29.275 85.182 1.00 82.10 C ATOM 181 CA SER A 401 -19.386 -32.173 85.511 1.00 83.76 C ATOM 182 CA GLN A 402 -17.685 -34.546 83.080 1.00 77.95 C ATOM 183 CA MET A 403 -18.544 -38.215 83.595 1.00 80.47 C ATOM 184 CA LEU A 404 -15.766 -40.702 82.840 1.00 79.23 C ATOM 185 CA ARG A 405 -15.780 -44.451 82.241 1.00 74.25 C ATOM 186 CA THR A 406 -12.797 -46.808 82.377 1.00 72.55 C ATOM 187 CA GLY A 407 -11.656 -45.664 78.935 1.00 81.48 C ATOM 188 CA ASN A 408 -12.056 -41.927 79.477 1.00 66.91 C ATOM 189 CA ASN A 409 -9.823 -39.165 80.840 1.00 73.85 C ATOM 190 CA PHE A 410 -9.747 -35.537 81.986 1.00 70.11 C ATOM 191 CA THR A 411 -7.299 -32.745 81.170 1.00 76.44 C ATOM 192 CA PHE A 412 -7.017 -29.145 82.379 1.00 72.98 C ATOM 193 CA SER A 413 -4.644 -26.202 81.950 1.00 69.75 C ATOM 194 CA TYR A 414 -4.093 -23.222 84.244 1.00 72.99 C ATOM 195 CA THR A 415 -2.009 -20.040 84.130 1.00 70.69 C ATOM 196 CA PHE A 416 -0.639 -18.540 87.342 1.00 73.51 C ATOM 197 CA GLU A 417 -1.099 -14.790 87.716 1.00 82.38 C ATOM 198 CA ASP A 418 1.858 -12.410 87.966 1.00 93.41 C ATOM 199 CA VAL A 419 3.405 -12.552 91.446 1.00 83.66 C ATOM 200 CA PRO A 420 6.765 -11.495 92.973 1.00 74.53 C ATOM 201 CA PHE A 421 9.604 -14.023 93.231 1.00 81.88 C ATOM 202 CA HIS A 422 10.102 -15.809 96.540 1.00 85.61 C ATOM 203 CA SER A 423 13.100 -14.673 98.579 1.00 88.63 C ATOM 204 CA SER A 424 15.585 -17.521 98.194 1.00 76.28 C ATOM 205 CA TYR A 425 18.342 -15.244 99.443 1.00 80.60 C ATOM 206 CA ALA A 426 19.759 -14.015 102.742 1.00 85.03 C ATOM 207 CA HIS A 427 20.854 -10.415 103.285 1.00 88.17 C ATOM 208 CA SER A 428 24.557 -9.704 103.789 1.00 88.03 C ATOM 209 CA GLN A 429 23.799 -6.537 105.756 1.00 82.40 C ATOM 210 CA SER A 430 21.589 -5.603 108.706 1.00 86.04 C ATOM 211 CA LEU A 431 19.192 -2.675 108.278 1.00 89.19 C ATOM 212 CA ASP A 432 20.941 -0.885 111.148 1.00 88.81 C ATOM 213 CA ARG A 433 24.375 -1.466 109.610 1.00 90.50 C ATOM 214 CA LEU A 434 24.517 0.081 106.128 1.00 78.54 C ATOM 215 CA MET A 435 26.606 3.222 106.625 1.00 81.90 C ATOM 216 CA ASN A 436 30.315 3.552 105.860 1.00 80.02 C ATOM 217 CA PRO A 437 32.429 2.528 108.890 1.00 90.41 C ATOM 218 CA LEU A 438 35.135 5.007 107.842 1.00 86.59 C ATOM 219 CA ILE A 439 33.278 8.288 107.366 1.00 84.48 C ATOM 220 CA ASP A 440 31.438 10.538 109.815 1.00 92.61 C ATOM 221 CA GLN A 441 28.071 12.164 109.148 1.00 83.76 C ATOM 222 CA TYR A 442 27.385 15.840 108.478 1.00 87.83 C ATOM 223 CA LEU A 443 24.391 15.488 110.793 1.00 89.90 C ATOM 224 CA TYR A 444 24.349 16.158 114.535 1.00100.53 C ATOM 225 CA TYR A 445 22.256 14.961 117.473 1.00102.48 C ATOM 226 CA LEU A 446 21.784 15.617 121.189 1.00105.66 C ATOM 227 CA ASN A 447 24.829 13.896 122.683 1.00106.57 C ATOM 228 CA ARG A 448 24.659 14.784 126.379 1.00109.68 C ATOM 229 CA THR A 449 22.008 16.640 128.372 1.00114.32 C ATOM 230 CA GLN A 450 23.681 16.256 131.768 1.00123.30 C ATOM 231 CA ASN A 451 26.968 18.056 131.093 1.00130.19 C ATOM 232 CA GLN A 452 29.890 16.754 133.133 1.00142.58 C ATOM 233 CA SER A 453 32.390 19.233 134.574 1.00149.25 C ATOM 234 CA GLY A 454 32.802 18.413 138.257 1.00142.95 C ATOM 235 CA SER A 455 29.511 19.824 139.507 1.00142.15 C ATOM 236 CA ALA A 456 27.922 16.369 139.399 1.00144.60 C ATOM 237 CA GLN A 457 24.935 17.793 137.519 1.00134.13 C ATOM 238 CA ASN A 458 24.631 21.012 135.517 1.00129.04 C ATOM 239 CA LYS A 459 22.014 20.537 132.782 1.00122.83 C ATOM 240 CA ASP A 460 23.304 22.117 129.556 1.00122.42 C ATOM 241 CA LEU A 461 22.853 20.869 125.986 1.00108.45 C ATOM 242 CA LEU A 462 25.590 19.294 123.861 1.00104.90 C ATOM 243 CA PHE A 463 25.541 17.780 120.369 1.00105.51 C ATOM 244 CA SER A 464 27.801 15.480 118.349 1.00105.10 C ATOM 245 CA ARG A 465 27.903 14.115 114.796 1.00100.74 C ATOM 246 CA GLY A 466 27.625 10.439 113.870 1.00 93.30 C ATOM 247 CA SER A 467 30.747 8.299 113.649 1.00 88.48 C ATOM 248 CA PRO A 468 31.875 4.653 113.365 1.00 89.89 C ATOM 249 CA ALA A 469 32.486 5.054 117.105 1.00 92.32 C ATOM 250 CA GLY A 470 28.752 5.256 117.792 1.00 94.62 C ATOM 251 CA MET A 471 26.665 3.615 115.081 1.00 90.90 C ATOM 252 CA SER A 472 23.599 2.999 117.245 1.00 95.01 C ATOM 253 CA VAL A 473 23.067 6.761 117.447 1.00 96.31 C ATOM 254 CA GLN A 474 23.517 7.647 113.771 1.00 92.76 C ATOM 255 CA PRO A 475 20.512 8.878 111.745 1.00 89.00 C ATOM 256 CA LYS A 476 19.175 6.043 109.578 1.00 88.25 C ATOM 257 CA ASN A 477 16.700 6.146 106.693 1.00 86.37 C ATOM 258 CA TRP A 478 14.459 3.129 107.270 1.00 82.64 C ATOM 259 CA LEU A 479 12.852 1.042 110.019 1.00 83.86 C ATOM 260 CA PRO A 480 12.576 -2.721 110.680 1.00 89.14 C ATOM 261 CA GLY A 481 9.386 -4.558 109.716 1.00 90.56 C ATOM 262 CA PRO A 482 6.135 -4.711 111.735 1.00 89.48 C ATOM 263 CA CYS A 483 5.993 -6.612 115.027 1.00 97.32 C ATOM 264 CA TYR A 484 3.455 -8.566 117.073 1.00 93.09 C ATOM 265 CA ARG A 485 5.311 -9.910 120.106 1.00 97.51 C ATOM 266 CA GLN A 486 4.746 -13.496 121.229 1.00 90.92 C ATOM 267 CA GLN A 487 5.776 -15.435 124.327 1.00 97.40 C ATOM 268 CA ARG A 488 9.106 -17.278 124.382 1.00 93.61 C ATOM 269 CA VAL A 489 9.549 -21.026 124.886 1.00 97.17 C ATOM 270 CA SER A 490 12.691 -23.055 125.571 1.00 99.56 C ATOM 271 CA LYS A 491 13.193 -26.500 124.036 1.00100.97 C ATOM 272 CA THR A 492 14.566 -27.675 127.381 1.00108.19 C ATOM 273 CA LYS A 493 11.535 -28.120 129.639 1.00109.18 C ATOM 274 CA THR A 494 13.839 -27.740 132.643 1.00111.92 C ATOM 275 CA ASP A 495 14.301 -24.131 131.529 1.00108.10 C ATOM 276 CA ASN A 496 10.589 -23.454 131.050 1.00104.04 C ATOM 277 CA ASN A 497 8.231 -21.745 133.481 1.00106.26 C ATOM 278 CA ASN A 498 5.619 -23.982 135.120 1.00109.66 C ATOM 279 CA SER A 499 1.849 -24.102 134.468 1.00108.70 C ATOM 280 CA ASN A 500 -0.041 -24.560 131.195 1.00116.35 C ATOM 281 CA PHE A 501 0.200 -21.165 129.491 1.00110.20 C ATOM 282 CA THR A 502 -0.289 -22.761 126.072 1.00 96.08 C ATOM 283 CA TRP A 503 -3.663 -21.027 125.801 1.00103.87 C ATOM 284 CA THR A 504 -3.903 -18.468 128.605 1.00107.89 C ATOM 285 CA GLY A 505 -0.451 -17.202 127.645 1.00101.84 C ATOM 286 CA ALA A 506 -0.397 -17.428 123.851 1.00105.43 C ATOM 287 CA SER A 507 -1.119 -14.450 121.597 1.00 93.04 C ATOM 288 CA LYS A 508 -4.477 -14.442 119.813 1.00 97.15 C ATOM 289 CA TYR A 509 -6.979 -12.140 118.108 1.00 96.04 C ATOM 290 CA ASN A 510 -10.646 -11.579 118.948 1.00 91.91 C ATOM 291 CA LEU A 511 -13.095 -11.995 116.066 1.00 89.50 C ATOM 292 CA ASN A 512 -16.804 -11.580 116.836 1.00 96.53 C ATOM 293 CA GLY A 513 -16.562 -13.006 120.346 1.00 96.36 C ATOM 294 CA ARG A 514 -14.762 -16.237 119.501 1.00 99.81 C ATOM 295 CA GLU A 515 -11.028 -15.531 119.620 1.00 94.44 C ATOM 296 CA SER A 516 -8.478 -17.615 117.710 1.00 93.73 C ATOM 297 CA ILE A 517 -4.796 -18.246 118.412 1.00 99.46 C ATOM 298 CA ILE A 518 -2.174 -16.733 116.116 1.00 90.43 C ATOM 299 CA ASN A 519 0.031 -19.186 114.227 1.00 90.25 C ATOM 300 CA PRO A 520 2.988 -17.847 112.243 1.00 93.17 C ATOM 301 CA GLY A 521 1.871 -14.223 112.382 1.00 80.46 C ATOM 302 CA THR A 522 3.959 -11.169 111.555 1.00 82.03 C ATOM 303 CA ALA A 523 7.149 -12.325 109.844 1.00 84.86 C ATOM 304 CA MET A 524 9.491 -12.097 112.835 1.00 89.67 C ATOM 305 CA ALA A 525 12.801 -13.799 113.614 1.00 94.47 C ATOM 306 CA SER A 526 12.627 -16.966 115.716 1.00 90.34 C ATOM 307 CA HIS A 527 15.692 -16.609 117.935 1.00 89.48 C ATOM 308 CA LYS A 528 18.455 -14.038 118.383 1.00 97.26 C ATOM 309 CA ASP A 529 22.236 -14.396 118.574 1.00 99.16 C ATOM 310 CA ASP A 530 23.363 -17.820 119.788 1.00105.51 C ATOM 311 CA LYS A 531 20.205 -18.610 121.761 1.00 97.36 C ATOM 312 CA ASP A 532 19.078 -21.081 119.092 1.00 98.86 C ATOM 313 CA LYS A 533 17.184 -23.041 121.751 1.00100.71 C ATOM 314 CA PHE A 534 14.270 -20.601 122.007 1.00 95.00 C ATOM 315 CA PHE A 535 11.240 -20.265 119.735 1.00 92.18 C ATOM 316 CA PRO A 536 7.852 -18.477 119.624 1.00 90.09 C ATOM 317 CA MET A 537 4.994 -20.360 121.290 1.00 89.94 C ATOM 318 CA SER A 538 3.032 -20.091 118.044 1.00 92.42 C ATOM 319 CA GLY A 539 5.187 -18.167 115.585 1.00 94.53 C ATOM 320 CA VAL A 540 6.982 -20.954 113.728 1.00 92.76 C ATOM 321 CA MET A 541 6.137 -23.712 111.254 1.00 97.55 C ATOM 322 CA ILE A 542 6.135 -27.190 112.803 1.00 97.35 C ATOM 323 CA PHE A 543 5.957 -30.289 110.603 1.00 93.30 C ATOM 324 CA GLY A 544 5.209 -33.875 111.610 1.00 90.73 C ATOM 325 CA LYS A 545 7.631 -36.789 111.517 1.00 89.50 C ATOM 326 CA GLU A 546 6.102 -39.760 109.692 1.00 91.29 C ATOM 327 CA SER A 547 5.491 -41.788 112.861 1.00 97.90 C ATOM 328 CA ALA A 548 4.510 -38.816 115.037 1.00 92.16 C ATOM 329 CA GLY A 549 1.208 -38.988 116.917 1.00 94.79 C ATOM 330 CA ALA A 550 -1.821 -36.698 116.771 1.00 88.20 C ATOM 331 CA SER A 551 -2.225 -35.389 120.325 1.00102.80 C ATOM 332 CA ASN A 552 0.692 -36.496 122.514 1.00105.38 C ATOM 333 CA THR A 553 4.076 -36.469 120.762 1.00107.82 C ATOM 334 CA ALA A 554 7.235 -34.878 122.163 1.00100.52 C ATOM 335 CA LEU A 555 10.057 -32.843 120.615 1.00 94.15 C ATOM 336 CA ASP A 556 11.772 -35.910 119.166 1.00106.33 C ATOM 337 CA ASN A 557 8.705 -36.488 116.982 1.00100.75 C ATOM 338 CA VAL A 558 8.368 -33.015 115.471 1.00 94.63 C ATOM 339 CA MET A 559 10.382 -30.628 113.309 1.00 93.72 C ATOM 340 CA ILE A 560 10.456 -26.915 114.123 1.00 96.32 C ATOM 341 CA THR A 561 11.522 -24.446 111.436 1.00 87.96 C ATOM 342 CA ASP A 562 14.069 -21.760 112.295 1.00 87.80 C ATOM 343 CA GLU A 563 13.343 -18.369 110.726 1.00 84.39 C ATOM 344 CA GLU A 564 16.813 -16.888 111.202 1.00 91.62 C ATOM 345 CA GLU A 565 17.925 -15.273 107.931 1.00 96.54 C ATOM 346 CA ILE A 566 15.414 -12.523 108.718 1.00 86.01 C ATOM 347 CA LYS A 567 17.087 -10.998 111.775 1.00 92.85 C ATOM 348 CA ALA A 568 18.600 -8.397 109.446 1.00 91.28 C ATOM 349 CA THR A 569 15.298 -6.719 108.576 1.00 81.29 C ATOM 350 CA ASN A 570 12.608 -8.122 110.865 1.00 85.56 C ATOM 351 CA PRO A 571 12.481 -7.936 114.692 1.00 87.51 C ATOM 352 CA VAL A 572 12.501 -10.895 117.085 1.00 96.45 C ATOM 353 CA ALA A 573 9.102 -12.488 117.745 1.00 94.00 C ATOM 354 CA THR A 574 9.769 -12.845 121.482 1.00 91.97 C ATOM 355 CA GLU A 575 11.477 -9.553 122.362 1.00 97.71 C ATOM 356 CA ARG A 576 10.132 -6.005 122.119 1.00 98.49 C ATOM 357 CA PHE A 577 9.962 -3.825 119.012 1.00 90.73 C ATOM 358 CA GLY A 578 11.449 -0.808 120.764 1.00100.95 C ATOM 359 CA THR A 579 10.805 1.964 123.282 1.00100.02 C ATOM 360 CA VAL A 580 8.577 5.049 123.130 1.00 97.77 C ATOM 361 CA ALA A 581 8.193 8.196 125.236 1.00 88.49 C ATOM 362 CA VAL A 582 5.031 8.469 127.335 1.00 93.40 C ATOM 363 CA ASN A 583 5.268 11.992 128.777 1.00 92.21 C ATOM 364 CA LEU A 584 7.063 15.346 128.905 1.00102.50 C ATOM 365 CA GLN A 585 9.925 16.536 131.120 1.00112.34 C ATOM 366 CA SER A 586 8.682 19.957 132.240 1.00125.57 C ATOM 367 CA SER A 587 10.024 19.709 135.800 1.00126.02 C ATOM 368 CA SER A 588 8.589 16.181 135.707 1.00114.29 C ATOM 369 CA THR A 589 10.708 13.120 136.468 1.00122.16 C ATOM 370 CA ASP A 590 11.406 12.040 132.892 1.00117.53 C ATOM 371 CA PRO A 591 11.514 10.000 130.830 1.00114.14 C ATOM 372 CA ALA A 592 8.754 7.422 130.356 1.00108.30 C ATOM 373 CA THR A 593 10.265 5.115 127.737 1.00 99.31 C ATOM 374 CA GLY A 594 7.784 2.249 127.448 1.00 93.90 C ATOM 375 CA ASP A 595 8.316 -1.066 125.674 1.00 99.52 C ATOM 376 CA VAL A 596 6.499 -1.754 122.401 1.00 96.86 C ATOM 377 CA HIS A 597 4.956 -5.189 121.893 1.00 96.82 C ATOM 378 CA VAL A 598 2.884 -4.367 118.813 1.00 94.24 C ATOM 379 CA MET A 599 3.662 -2.034 115.911 1.00 99.51 C ATOM 380 CA GLY A 600 2.695 -2.313 112.245 1.00 91.73 C ATOM 381 CA ALA A 601 2.910 0.250 109.437 1.00 87.10 C ATOM 382 CA LEU A 602 4.919 3.476 109.651 1.00 91.40 C ATOM 383 CA PRO A 603 6.274 4.977 106.395 1.00 83.64 C ATOM 384 CA GLY A 604 9.813 3.692 105.891 1.00 80.60 C ATOM 385 CA MET A 605 9.461 0.091 107.052 1.00 88.49 C ATOM 386 CA VAL A 606 11.362 -2.709 105.307 1.00 82.50 C ATOM 387 CA TRP A 607 10.948 -6.428 105.991 1.00 82.43 C ATOM 388 CA GLN A 608 11.345 -9.962 104.662 1.00 80.08 C ATOM 389 CA ASP A 609 8.566 -12.540 104.435 1.00 83.56 C ATOM 390 CA ARG A 610 8.300 -16.080 105.796 1.00 79.88 C ATOM 391 CA ASP A 611 10.451 -18.632 103.973 1.00 85.08 C ATOM 392 CA VAL A 612 8.878 -21.597 102.188 1.00 82.61 C ATOM 393 CA TYR A 613 9.797 -25.229 102.838 1.00 81.08 C ATOM 394 CA LEU A 614 10.070 -28.480 100.885 1.00 79.48 C ATOM 395 CA GLN A 615 7.024 -29.900 102.677 1.00 87.99 C ATOM 396 CA GLY A 616 5.513 -26.449 103.131 1.00 85.92 C ATOM 397 CA PRO A 617 2.499 -24.817 101.434 1.00 76.20 C ATOM 398 CA ILE A 618 2.680 -23.215 97.988 1.00 79.47 C ATOM 399 CA TRP A 619 -0.207 -20.851 97.275 1.00 76.75 C ATOM 400 CA ALA A 620 -3.302 -19.468 98.994 1.00 66.35 C ATOM 401 CA LYS A 621 -6.422 -17.686 97.750 1.00 73.86 C ATOM 402 CA ILE A 622 -6.406 -14.034 98.788 1.00 76.82 C ATOM 403 CA PRO A 623 -9.811 -13.318 100.407 1.00 77.87 C ATOM 404 CA HIS A 624 -11.981 -11.090 98.213 1.00 86.11 C ATOM 405 CA THR A 625 -12.716 -7.980 100.271 1.00 89.94 C ATOM 406 CA ASP A 626 -12.522 -4.188 100.049 1.00 84.57 C ATOM 407 CA GLY A 627 -8.857 -4.146 101.004 1.00 83.66 C ATOM 408 CA HIS A 628 -5.809 -5.950 102.351 1.00 83.26 C ATOM 409 CA PHE A 629 -2.125 -5.413 103.133 1.00 84.16 C ATOM 410 CA HIS A 630 0.903 -7.169 101.629 1.00 71.97 C ATOM 411 CA PRO A 631 -1.362 -10.182 100.869 1.00 75.21 C ATOM 412 CA SER A 632 1.514 -12.594 101.510 1.00 79.29 C ATOM 413 CA PRO A 633 0.115 -15.850 102.961 1.00 82.49 C ATOM 414 CA LEU A 634 1.245 -15.826 106.602 1.00 88.48 C ATOM 415 CA MET A 635 1.960 -19.551 106.343 1.00 77.93 C ATOM 416 CA GLY A 636 4.324 -18.646 103.516 1.00 82.73 C ATOM 417 CA GLY A 637 4.164 -19.067 99.754 1.00 80.04 C ATOM 418 CA PHE A 638 2.277 -16.987 97.203 1.00 79.48 C ATOM 419 CA GLY A 639 -0.951 -15.002 97.462 1.00 76.67 C ATOM 420 CA LEU A 640 -3.177 -15.501 94.427 1.00 82.87 C ATOM 421 CA LYS A 641 -6.399 -13.634 93.670 1.00 78.72 C ATOM 422 CA HIS A 642 -7.090 -16.454 91.227 1.00 82.26 C ATOM 423 CA PRO A 643 -5.204 -19.556 92.464 1.00 84.88 C ATOM 424 CA PRO A 644 -5.314 -23.058 90.925 1.00 76.64 C ATOM 425 CA PRO A 645 -9.042 -23.908 91.058 1.00 84.68 C ATOM 426 CA GLN A 646 -10.395 -26.789 93.126 1.00 79.14 C ATOM 427 CA ILE A 647 -10.642 -30.090 91.270 1.00 74.65 C ATOM 428 CA LEU A 648 -13.550 -32.123 92.635 1.00 76.90 C ATOM 429 CA ILE A 649 -14.129 -35.827 91.978 1.00 74.85 C ATOM 430 CA LYS A 650 -16.993 -38.177 92.875 1.00 77.85 C ATOM 431 CA ASN A 651 -18.072 -41.771 92.267 1.00 74.17 C ATOM 432 CA THR A 652 -21.414 -42.006 90.479 1.00 75.53 C ATOM 433 CA PRO A 653 -23.945 -43.873 92.658 1.00 81.64 C ATOM 434 CA VAL A 654 -25.194 -47.169 91.232 1.00 82.22 C ATOM 435 CA PRO A 655 -28.574 -48.135 92.773 1.00 89.92 C ATOM 436 CA ALA A 656 -29.050 -51.803 93.671 1.00 89.46 C ATOM 437 CA ASN A 657 -32.043 -53.879 92.578 1.00 94.36 C ATOM 438 CA PRO A 658 -35.235 -51.807 93.065 1.00 91.85 C ATOM 439 CA PRO A 659 -38.647 -53.232 94.120 1.00 91.03 C ATOM 440 CA ALA A 660 -41.341 -54.511 91.752 1.00 87.81 C ATOM 441 CA GLU A 661 -43.767 -51.670 92.455 1.00 87.68 C ATOM 442 CA PHE A 662 -43.323 -47.892 92.665 1.00 89.94 C ATOM 443 CA SER A 663 -42.272 -46.126 95.868 1.00 92.27 C ATOM 444 CA ALA A 664 -41.817 -42.349 95.962 1.00 89.68 C ATOM 445 CA THR A 665 -39.604 -42.787 99.027 1.00 90.62 C ATOM 446 CA LYS A 666 -35.986 -41.626 98.808 1.00 89.29 C ATOM 447 CA PHE A 667 -33.888 -44.419 97.304 1.00 87.51 C ATOM 448 CA ALA A 668 -31.215 -45.804 99.635 1.00 92.24 C ATOM 449 CA SER A 669 -30.175 -49.194 98.238 1.00 86.95 C ATOM 450 CA PHE A 670 -26.869 -48.545 96.469 1.00 91.12 C ATOM 451 CA ILE A 671 -24.139 -50.882 95.235 1.00 86.92 C ATOM 452 CA THR A 672 -20.968 -50.222 97.227 1.00 93.69 C ATOM 453 CA GLN A 673 -17.982 -49.523 94.982 1.00 96.99 C ATOM 454 CA TYR A 674 -14.792 -47.466 94.753 1.00 90.19 C ATOM 455 CA SER A 675 -12.399 -46.197 92.082 1.00 82.69 C ATOM 456 CA THR A 676 -8.673 -45.829 91.452 1.00 84.62 C ATOM 457 CA GLY A 677 -6.409 -44.280 88.835 1.00 75.84 C ATOM 458 CA GLN A 678 -3.358 -42.152 88.116 1.00 76.64 C ATOM 459 CA VAL A 679 -2.998 -38.374 87.982 1.00 72.72 C ATOM 460 CA SER A 680 -0.392 -36.142 86.355 1.00 77.12 C ATOM 461 CA VAL A 681 0.573 -32.595 87.312 1.00 78.01 C ATOM 462 CA GLU A 682 2.963 -30.442 85.289 1.00 82.98 C ATOM 463 CA ILE A 683 4.191 -27.071 86.540 1.00 83.60 C ATOM 464 CA GLU A 684 6.589 -24.637 84.891 1.00 81.60 C ATOM 465 CA TRP A 685 8.605 -22.587 87.375 1.00 76.10 C ATOM 466 CA GLU A 686 10.342 -19.355 86.407 1.00 79.23 C ATOM 467 CA LEU A 687 13.713 -18.973 88.110 1.00 76.97 C ATOM 468 CA GLN A 688 15.831 -15.917 88.865 1.00 82.45 C ATOM 469 CA LYS A 689 19.573 -16.518 88.534 1.00 87.80 C ATOM 470 CA GLU A 690 21.877 -14.854 91.064 1.00 87.75 C ATOM 471 CA ASN A 691 24.260 -12.023 90.186 1.00 87.83 C ATOM 472 CA SER A 692 26.666 -11.481 93.076 1.00 86.50 C ATOM 473 CA LYS A 693 30.300 -10.374 92.960 1.00 80.12 C ATOM 474 CA ARG A 694 30.751 -11.857 96.429 1.00 82.24 C ATOM 475 CA TRP A 695 34.330 -13.106 96.680 1.00 78.66 C ATOM 476 CA ASN A 696 34.116 -15.585 99.562 1.00 79.31 C ATOM 477 CA PRO A 697 32.189 -18.890 99.215 1.00 78.39 C ATOM 478 CA GLU A 698 28.471 -19.180 99.993 1.00 80.35 C ATOM 479 CA VAL A 699 26.502 -21.287 102.466 1.00 70.35 C ATOM 480 CA GLN A 700 25.057 -24.360 100.757 1.00 82.55 C ATOM 481 CA TYR A 701 22.697 -27.084 101.937 1.00 83.33 C ATOM 482 CA THR A 702 24.599 -30.371 101.882 1.00 84.18 C ATOM 483 CA SER A 703 24.393 -33.943 103.153 1.00 83.48 C ATOM 484 CA ASN A 704 26.603 -35.236 105.957 1.00 97.52 C ATOM 485 CA TYR A 705 29.429 -36.879 104.018 1.00 89.06 C ATOM 486 CA ALA A 706 30.162 -38.829 107.201 1.00 93.81 C ATOM 487 CA LYS A 707 29.396 -42.539 107.517 1.00 95.39 C ATOM 488 CA SER A 708 25.780 -43.358 108.406 1.00 94.80 C ATOM 489 CA ALA A 709 23.416 -46.332 108.643 1.00 98.48 C ATOM 490 CA ASN A 710 20.540 -44.427 107.034 1.00 96.29 C ATOM 491 CA VAL A 711 20.642 -42.284 103.899 1.00 98.16 C ATOM 492 CA ASP A 712 18.661 -39.051 104.203 1.00 88.49 C ATOM 493 CA PHE A 713 15.333 -38.938 102.353 1.00 89.35 C ATOM 494 CA THR A 714 15.123 -42.641 101.518 1.00 85.66 C ATOM 495 CA VAL A 715 13.361 -45.768 102.766 1.00 88.03 C ATOM 496 CA ASP A 716 14.048 -48.086 105.694 1.00 91.80 C ATOM 497 CA ASN A 717 14.214 -51.885 105.725 1.00 98.55 C ATOM 498 CA ASN A 718 10.435 -51.916 106.195 1.00 97.13 C ATOM 499 CA GLY A 719 10.014 -49.677 103.158 1.00 94.74 C ATOM 500 CA LEU A 720 8.909 -46.260 104.369 1.00 88.31 C ATOM 501 CA TYR A 721 9.855 -42.837 103.008 1.00 88.90 C ATOM 502 CA THR A 722 10.945 -40.397 105.710 1.00 84.65 C ATOM 503 CA GLU A 723 11.954 -36.742 105.428 1.00 87.52 C ATOM 504 CA PRO A 724 14.846 -36.109 107.881 1.00 80.64 C ATOM 505 CA ARG A 725 14.100 -32.400 108.350 1.00 84.86 C ATOM 506 CA PRO A 726 12.447 -29.328 106.772 1.00 93.35 C ATOM 507 CA ILE A 727 14.478 -27.263 104.300 1.00 88.73 C ATOM 508 CA GLY A 728 14.363 -23.505 103.781 1.00 84.78 C ATOM 509 CA THR A 729 15.409 -21.684 100.615 1.00 84.92 C ATOM 510 CA ARG A 730 17.665 -18.925 101.928 1.00 84.25 C ATOM 511 CA TYR A 731 21.322 -19.895 101.542 1.00 81.66 C ATOM 512 CA LEU A 732 22.728 -17.558 98.889 1.00 80.84 C ATOM 513 CA THR A 733 23.537 -13.955 99.804 1.00 86.51 C ATOM 514 CA ARG A 734 22.793 -10.482 98.445 1.00 84.27 C ATOM 515 CA PRO A 735 23.680 -6.940 99.582 1.00 80.81 C ATOM 516 CA LEU A 736 20.790 -5.193 101.346 1.00 87.04 C TER 517 LEU A 736 ATOM 518 CA VAL B 221 64.722 -62.830 23.397 1.00 90.91 C ATOM 519 CA GLY B 222 67.493 -60.567 22.123 1.00 84.49 C ATOM 520 CA ASN B 223 66.140 -57.407 23.715 1.00 75.75 C ATOM 521 CA ALA B 224 66.887 -56.059 27.194 1.00 80.17 C ATOM 522 CA SER B 225 63.963 -56.386 29.603 1.00 70.19 C ATOM 523 CA GLY B 226 65.055 -53.431 31.732 1.00 78.51 C ATOM 524 CA ASN B 227 67.813 -50.984 32.651 1.00 81.60 C ATOM 525 CA TRP B 228 70.102 -50.536 35.653 1.00 83.40 C ATOM 526 CA HIS B 229 68.245 -48.033 37.835 1.00 87.46 C ATOM 527 CA CYS B 230 70.266 -47.300 40.974 1.00 78.95 C ATOM 528 CA ASP B 231 70.640 -43.837 42.506 1.00 80.42 C ATOM 529 CA SER B 232 69.432 -41.394 45.162 1.00 82.38 C ATOM 530 CA THR B 233 67.572 -38.089 44.858 1.00 81.35 C ATOM 531 CA TRP B 234 67.204 -35.456 47.577 1.00 86.57 C ATOM 532 CA LEU B 235 64.079 -33.307 47.312 1.00 83.75 C ATOM 533 CA GLY B 236 63.551 -30.949 50.239 1.00 84.98 C ATOM 534 CA ASP B 237 61.258 -32.905 52.547 1.00 82.41 C ATOM 535 CA ARG B 238 61.561 -36.168 50.615 1.00 78.94 C ATOM 536 CA VAL B 239 64.252 -38.566 49.414 1.00 77.36 C ATOM 537 CA ILE B 240 64.040 -41.323 46.807 1.00 79.54 C ATOM 538 CA THR B 241 66.364 -44.332 46.872 1.00 76.54 C ATOM 539 CA THR B 242 66.595 -46.851 44.035 1.00 77.60 C ATOM 540 CA SER B 243 68.696 -50.013 44.272 1.00 83.38 C ATOM 541 CA THR B 244 69.507 -52.707 41.716 1.00 79.83 C ATOM 542 CA ARG B 245 71.271 -56.023 42.326 1.00 81.98 C ATOM 543 CA THR B 246 72.045 -59.176 40.348 1.00 77.56 C ATOM 544 CA TRP B 247 70.432 -62.294 41.801 1.00 80.59 C ATOM 545 CA ALA B 248 70.781 -66.049 41.310 1.00 80.15 C ATOM 546 CA LEU B 249 68.201 -68.750 42.051 1.00 81.26 C ATOM 547 CA PRO B 250 68.921 -72.515 42.157 1.00 91.31 C ATOM 548 CA THR B 251 66.333 -75.300 42.299 1.00 86.04 C ATOM 549 CA TYR B 252 65.395 -76.039 45.913 1.00 80.33 C ATOM 550 CA ASN B 253 64.399 -79.408 47.378 1.00 85.34 C ATOM 551 CA ASN B 254 64.396 -80.777 43.831 1.00 87.47 C ATOM 552 CA HIS B 255 60.943 -79.317 43.142 1.00 84.63 C ATOM 553 CA LEU B 256 59.604 -80.874 46.345 1.00 79.20 C ATOM 554 CA TYR B 257 57.858 -79.869 49.558 1.00 87.58 C ATOM 555 CA LYS B 258 59.297 -81.527 52.660 1.00 86.36 C ATOM 556 CA GLN B 259 58.091 -81.981 56.234 1.00 88.25 C ATOM 557 CA ILE B 260 60.678 -80.778 58.751 1.00 90.44 C ATOM 558 CA SER B 261 60.899 -80.973 62.541 1.00102.33 C ATOM 559 CA SER B 262 63.206 -81.355 65.537 1.00101.50 C ATOM 560 CA ALA B 263 62.334 -85.051 65.672 1.00100.59 C ATOM 561 CA SER B 264 65.367 -87.271 66.281 1.00105.37 C ATOM 562 CA THR B 265 67.877 -84.484 66.925 1.00108.39 C ATOM 563 CA GLY B 266 69.604 -82.655 69.769 1.00103.57 C ATOM 564 CA ALA B 267 66.104 -82.544 71.246 1.00101.10 C ATOM 565 CA SER B 268 65.756 -79.879 73.946 1.00 97.79 C ATOM 566 CA ASN B 269 62.105 -79.140 74.723 1.00107.61 C ATOM 567 CA ASP B 270 62.903 -75.457 74.184 1.00 98.77 C ATOM 568 CA ASN B 271 64.088 -75.838 70.591 1.00 88.89 C ATOM 569 CA HIS B 272 61.433 -78.122 69.105 1.00 95.90 C ATOM 570 CA TYR B 273 59.838 -77.061 65.821 1.00100.06 C ATOM 571 CA PHE B 274 57.489 -78.316 63.107 1.00 93.38 C ATOM 572 CA GLY B 275 57.140 -76.849 59.625 1.00 85.26 C ATOM 573 CA TYR B 276 57.731 -77.413 55.921 1.00 83.36 C ATOM 574 CA SER B 277 60.337 -76.666 53.249 1.00 82.88 C ATOM 575 CA THR B 278 59.191 -75.188 49.937 1.00 87.33 C ATOM 576 CA PRO B 279 60.984 -75.259 46.551 1.00 85.57 C ATOM 577 CA TRP B 280 60.380 -71.500 46.454 1.00 81.72 C ATOM 578 CA GLY B 281 62.751 -68.589 46.985 1.00 81.33 C ATOM 579 CA TYR B 282 61.962 -65.060 48.137 1.00 84.16 C ATOM 580 CA PHE B 283 63.198 -61.491 47.698 1.00 77.11 C ATOM 581 CA ASP B 284 64.009 -59.545 50.860 1.00 89.76 C ATOM 582 CA PHE B 285 65.365 -56.043 51.439 1.00 82.74 C ATOM 583 CA ASN B 286 64.341 -55.452 55.050 1.00 82.34 C ATOM 584 CA ARG B 287 67.811 -54.036 55.716 1.00 78.99 C ATOM 585 CA PHE B 288 68.476 -50.290 55.545 1.00 84.24 C ATOM 586 CA HIS B 289 71.842 -50.597 53.801 1.00 80.95 C ATOM 587 CA CYS B 290 69.933 -52.193 50.921 1.00 84.63 C ATOM 588 CA HIS B 291 68.688 -48.731 49.966 1.00 78.59 C ATOM 589 CA PHE B 292 70.690 -45.946 51.610 1.00 77.66 C ATOM 590 CA SER B 293 74.398 -45.521 50.960 1.00 80.10 C ATOM 591 CA PRO B 294 76.819 -44.711 53.803 1.00 77.18 C ATOM 592 CA ARG B 295 76.962 -41.096 52.599 1.00 78.97 C ATOM 593 CA ASP B 296 73.188 -40.951 52.176 1.00 83.26 C ATOM 594 CA TRP B 297 72.741 -42.487 55.622 1.00 81.14 C ATOM 595 CA GLN B 298 74.952 -39.667 56.897 1.00 81.18 C ATOM 596 CA ARG B 299 72.990 -36.877 55.209 1.00 80.27 C ATOM 597 CA LEU B 300 69.784 -38.285 56.670 1.00 80.57 C ATOM 598 CA ILE B 301 71.229 -38.460 60.186 1.00 85.66 C ATOM 599 CA ASN B 302 72.974 -35.098 60.523 1.00 81.04 C ATOM 600 CA ASN B 303 70.047 -33.087 59.156 1.00 81.58 C ATOM 601 CA ASN B 304 66.741 -34.793 59.983 1.00 79.06 C ATOM 602 CA TRP B 305 64.761 -35.220 63.208 1.00 83.63 C ATOM 603 CA GLY B 306 62.878 -38.128 61.659 1.00 78.57 C ATOM 604 CA PHE B 307 61.885 -40.097 58.572 1.00 74.64 C ATOM 605 CA ARG B 308 59.456 -42.737 57.301 1.00 77.82 C ATOM 606 CA PRO B 309 58.685 -45.010 54.320 1.00 72.48 C ATOM 607 CA LYS B 310 56.069 -43.862 51.791 1.00 78.04 C ATOM 608 CA ARG B 311 55.878 -45.601 48.414 1.00 80.52 C ATOM 609 CA LEU B 312 57.453 -48.721 46.918 1.00 80.31 C ATOM 610 CA ASN B 313 58.261 -49.826 43.373 1.00 76.14 C ATOM 611 CA PHE B 314 59.533 -53.345 42.701 1.00 71.26 C ATOM 612 CA LYS B 315 60.946 -54.444 39.348 1.00 78.22 C ATOM 613 CA LEU B 316 62.059 -57.861 38.106 1.00 69.71 C ATOM 614 CA PHE B 317 63.753 -58.033 34.707 1.00 70.97 C ATOM 615 CA ASN B 318 66.406 -59.597 32.467 1.00 75.85 C ATOM 616 CA ILE B 319 65.395 -63.165 33.293 1.00 74.95 C ATOM 617 CA GLN B 320 68.195 -65.574 32.406 1.00 76.67 C ATOM 618 CA VAL B 321 67.352 -69.257 32.838 1.00 79.44 C ATOM 619 CA LYS B 322 70.498 -71.375 32.527 1.00 95.22 C ATOM 620 CA GLU B 323 70.537 -75.146 32.023 1.00101.98 C ATOM 621 CA VAL B 324 73.409 -77.209 33.433 1.00103.28 C ATOM 622 CA THR B 325 74.695 -80.724 32.730 1.00113.23 C ATOM 623 CA THR B 326 77.741 -82.657 33.945 1.00127.78 C ATOM 624 CA ASN B 327 79.576 -85.806 32.834 1.00139.27 C ATOM 625 CA ASP B 328 82.939 -87.428 33.582 1.00144.75 C ATOM 626 CA GLY B 329 84.237 -84.230 35.166 1.00138.05 C ATOM 627 CA VAL B 330 83.011 -82.142 32.248 1.00132.72 C ATOM 628 CA THR B 331 80.554 -79.460 33.365 1.00117.52 C ATOM 629 CA THR B 332 78.899 -77.370 30.651 1.00111.43 C ATOM 630 CA ILE B 333 76.193 -74.733 31.100 1.00 99.35 C ATOM 631 CA ALA B 334 73.708 -73.778 28.382 1.00100.01 C ATOM 632 CA ASN B 335 70.716 -71.507 27.786 1.00 91.55 C ATOM 633 CA ASN B 336 67.201 -72.909 28.046 1.00 88.96 C ATOM 634 CA LEU B 337 65.510 -70.127 26.080 1.00 73.33 C ATOM 635 CA THR B 338 62.121 -71.849 26.250 1.00 75.92 C ATOM 636 CA SER B 339 62.059 -71.924 30.051 1.00 82.83 C ATOM 637 CA THR B 340 60.020 -69.987 32.609 1.00 78.89 C ATOM 638 CA VAL B 341 60.371 -68.807 36.197 1.00 78.56 C ATOM 639 CA GLN B 342 57.276 -68.267 38.331 1.00 77.85 C ATOM 640 CA VAL B 343 56.710 -65.187 40.493 1.00 74.97 C ATOM 641 CA PHE B 344 53.879 -63.918 42.685 1.00 72.77 C ATOM 642 CA SER B 345 53.253 -61.521 45.566 1.00 82.71 C ATOM 643 CA ASP B 346 51.413 -62.521 48.734 1.00 84.42 C ATOM 644 CA SER B 347 49.578 -59.195 48.822 1.00 87.33 C ATOM 645 CA GLU B 348 46.829 -60.689 50.986 1.00 85.80 C ATOM 646 CA TYR B 349 49.173 -61.940 53.703 1.00 88.94 C ATOM 647 CA GLN B 350 47.754 -65.445 53.362 1.00 80.12 C ATOM 648 CA LEU B 351 51.193 -67.046 53.690 1.00 80.95 C ATOM 649 CA PRO B 352 53.393 -67.108 56.830 1.00 76.78 C ATOM 650 CA TYR B 353 55.353 -63.843 56.984 1.00 77.08 C ATOM 651 CA VAL B 354 59.047 -64.538 57.590 1.00 80.95 C ATOM 652 CA LEU B 355 60.554 -61.085 57.021 1.00 87.49 C ATOM 653 CA GLY B 356 60.018 -60.008 60.622 1.00 87.99 C ATOM 654 CA SER B 357 62.921 -62.217 61.667 1.00 87.38 C ATOM 655 CA ALA B 358 66.281 -60.606 60.889 1.00 85.52 C ATOM 656 CA HIS B 359 67.462 -63.266 58.436 1.00 82.40 C ATOM 657 CA GLN B 360 70.219 -63.167 55.831 1.00 90.79 C ATOM 658 CA GLY B 361 69.907 -63.232 52.050 1.00 88.05 C ATOM 659 CA CYS B 362 68.851 -59.628 51.539 1.00 84.87 C ATOM 660 CA LEU B 363 70.173 -57.360 48.802 1.00 81.14 C ATOM 661 CA PRO B 364 73.948 -56.839 49.194 1.00 73.40 C ATOM 662 CA PRO B 365 74.818 -53.417 50.673 1.00 83.78 C ATOM 663 CA PHE B 366 77.374 -53.162 47.862 1.00 82.34 C ATOM 664 CA PRO B 367 75.802 -52.708 44.389 1.00 74.62 C ATOM 665 CA ALA B 368 78.476 -54.675 42.509 1.00 83.56 C ATOM 666 CA ASP B 369 77.922 -57.722 44.730 1.00 80.79 C ATOM 667 CA VAL B 370 75.863 -60.709 43.589 1.00 70.69 C ATOM 668 CA PHE B 371 73.567 -62.659 45.915 1.00 78.74 C ATOM 669 CA MET B 372 71.420 -65.791 46.040 1.00 77.71 C ATOM 670 CA ILE B 373 67.685 -65.923 46.692 1.00 78.57 C ATOM 671 CA PRO B 374 66.933 -67.317 50.180 1.00 84.12 C ATOM 672 CA GLN B 375 64.753 -70.431 50.357 1.00 81.15 C ATOM 673 CA TYR B 376 61.258 -70.072 51.817 1.00 75.86 C ATOM 674 CA GLY B 377 60.348 -72.094 54.899 1.00 79.63 C ATOM 675 CA TYR B 378 57.551 -71.711 57.436 1.00 79.09 C ATOM 676 CA LEU B 379 56.505 -73.166 60.793 1.00 80.16 C ATOM 677 CA THR B 380 53.195 -74.119 62.411 1.00 88.02 C ATOM 678 CA LEU B 381 51.639 -75.255 65.693 1.00 86.75 C ATOM 679 CA ASN B 382 54.170 -77.725 67.085 1.00 94.81 C ATOM 680 CA ASN B 383 54.007 -79.959 70.154 1.00100.51 C ATOM 681 CA GLY B 384 57.573 -81.086 70.805 1.00 90.93 C ATOM 682 CA SER B 385 58.711 -82.230 67.368 1.00105.40 C ATOM 683 CA GLN B 386 55.103 -83.314 66.869 1.00 93.59 C ATOM 684 CA ALA B 387 52.356 -81.253 65.231 1.00 90.90 C ATOM 685 CA VAL B 388 48.687 -80.989 66.191 1.00 91.38 C ATOM 686 CA GLY B 389 45.440 -81.121 64.226 1.00 88.59 C ATOM 687 CA ARG B 390 45.040 -77.358 64.004 1.00 84.00 C ATOM 688 CA SER B 391 48.384 -77.038 62.218 1.00 89.46 C ATOM 689 CA SER B 392 48.502 -75.503 58.739 1.00 81.52 C ATOM 690 CA PHE B 393 50.256 -76.758 55.607 1.00 80.20 C ATOM 691 CA TYR B 394 50.430 -74.252 52.753 1.00 82.27 C ATOM 692 CA CYS B 395 51.129 -74.952 49.083 1.00 81.96 C ATOM 693 CA LEU B 396 52.605 -72.043 47.128 1.00 82.26 C ATOM 694 CA GLU B 397 51.591 -73.816 43.919 1.00 82.77 C ATOM 695 CA TYR B 398 47.974 -73.135 44.872 1.00 78.58 C ATOM 696 CA PHE B 399 48.613 -69.446 44.212 1.00 80.37 C ATOM 697 CA PRO B 400 48.124 -67.750 40.833 1.00 78.36 C ATOM 698 CA SER B 401 51.623 -66.842 39.643 1.00 81.96 C ATOM 699 CA GLN B 402 53.063 -65.065 36.608 1.00 77.10 C ATOM 700 CA MET B 403 55.375 -67.193 34.471 1.00 79.01 C ATOM 701 CA LEU B 404 58.261 -65.367 32.800 1.00 76.74 C ATOM 702 CA ARG B 405 60.572 -66.319 29.940 1.00 72.89 C ATOM 703 CA THR B 406 63.897 -64.702 29.046 1.00 74.87 C ATOM 704 CA GLY B 407 62.118 -61.757 27.421 1.00 77.89 C ATOM 705 CA ASN B 408 59.562 -61.139 30.162 1.00 70.14 C ATOM 706 CA ASN B 409 59.500 -59.060 33.350 1.00 72.63 C ATOM 707 CA PHE B 410 57.571 -58.365 36.555 1.00 68.08 C ATOM 708 CA THR B 411 56.592 -55.070 38.177 1.00 74.15 C ATOM 709 CA PHE B 412 54.819 -54.251 41.441 1.00 69.25 C ATOM 710 CA SER B 413 53.874 -51.148 43.435 1.00 74.06 C ATOM 711 CA TYR B 414 53.191 -50.816 47.164 1.00 74.79 C ATOM 712 CA THR B 415 52.071 -48.026 49.491 1.00 70.15 C ATOM 713 CA PHE B 416 53.287 -47.943 53.092 1.00 77.72 C ATOM 714 CA GLU B 417 50.614 -47.280 55.705 1.00 75.04 C ATOM 715 CA ASP B 418 50.700 -44.209 57.949 1.00 94.80 C ATOM 716 CA VAL B 419 53.278 -44.637 60.720 1.00 82.10 C ATOM 717 CA PRO B 420 55.103 -42.270 63.129 1.00 80.29 C ATOM 718 CA PHE B 421 58.529 -40.884 62.197 1.00 82.72 C ATOM 719 CA HIS B 422 61.596 -42.625 63.591 1.00 84.84 C ATOM 720 CA SER B 423 63.402 -40.771 66.372 1.00 85.55 C ATOM 721 CA SER B 424 66.550 -39.481 64.689 1.00 76.98 C ATOM 722 CA TYR B 425 67.071 -37.079 67.570 1.00 84.44 C ATOM 723 CA ALA B 426 68.539 -37.086 71.070 1.00 86.18 C ATOM 724 CA HIS B 427 66.905 -35.279 73.986 1.00 84.70 C ATOM 725 CA SER B 428 68.671 -32.254 75.473 1.00 88.48 C ATOM 726 CA GLN B 429 66.990 -32.782 78.842 1.00 83.03 C ATOM 727 CA SER B 430 66.518 -35.689 81.248 1.00 87.00 C ATOM 728 CA LEU B 431 62.975 -36.496 82.391 1.00 86.13 C ATOM 729 CA ASP B 432 64.048 -35.847 85.988 1.00 92.75 C ATOM 730 CA ARG B 433 65.604 -32.496 85.079 1.00 84.61 C ATOM 731 CA LEU B 434 62.973 -30.230 83.508 1.00 78.26 C ATOM 732 CA MET B 435 62.172 -27.735 86.266 1.00 82.32 C ATOM 733 CA ASN B 436 63.610 -24.230 86.565 1.00 83.89 C ATOM 734 CA PRO B 437 66.901 -24.267 88.534 1.00 93.43 C ATOM 735 CA LEU B 438 66.166 -20.752 89.822 1.00 87.82 C ATOM 736 CA ILE B 439 62.656 -20.985 91.258 1.00 82.82 C ATOM 737 CA ASP B 440 61.242 -22.924 94.207 1.00 90.56 C ATOM 738 CA GLN B 441 57.961 -24.835 94.164 1.00 84.94 C ATOM 739 CA TYR B 442 54.724 -23.886 95.912 1.00 86.32 C ATOM 740 CA LEU B 443 54.416 -27.548 96.882 1.00 90.76 C ATOM 741 CA TYR B 444 55.684 -29.144 100.093 1.00 97.60 C ATOM 742 CA TYR B 445 56.756 -32.640 101.136 1.00104.63 C ATOM 743 CA LEU B 446 57.791 -34.575 104.241 1.00102.75 C ATOM 744 CA ASN B 447 61.352 -33.350 104.783 1.00101.95 C ATOM 745 CA ARG B 448 62.380 -34.953 108.075 1.00110.19 C ATOM 746 CA THR B 449 60.581 -37.465 110.290 1.00113.78 C ATOM 747 CA GLN B 450 63.358 -37.832 112.863 1.00120.97 C ATOM 748 CA ASN B 451 63.589 -34.238 114.099 1.00127.96 C ATOM 749 CA GLN B 452 67.048 -33.237 115.295 1.00142.44 C ATOM 750 CA SER B 453 67.373 -31.071 118.405 1.00145.77 C ATOM 751 CA GLY B 454 69.895 -32.745 120.696 1.00142.39 C ATOM 752 CA SER B 455 67.706 -35.573 121.950 1.00138.78 C ATOM 753 CA ALA B 456 69.182 -37.940 119.361 1.00146.63 C ATOM 754 CA GLN B 457 65.679 -39.033 118.352 1.00133.19 C ATOM 755 CA ASN B 458 62.343 -37.290 118.885 1.00130.03 C ATOM 756 CA LYS B 459 59.955 -38.292 116.081 1.00118.70 C ATOM 757 CA ASP B 460 58.047 -35.192 114.925 1.00122.54 C ATOM 758 CA LEU B 461 56.989 -34.271 111.385 1.00106.68 C ATOM 759 CA LEU B 462 58.580 -31.534 109.272 1.00100.63 C ATOM 760 CA PHE B 463 57.958 -30.406 105.690 1.00104.13 C ATOM 761 CA SER B 464 59.841 -28.345 103.100 1.00106.67 C ATOM 762 CA ARG B 465 59.170 -27.018 99.596 1.00 97.98 C ATOM 763 CA GLY B 466 61.132 -28.001 96.491 1.00 89.11 C ATOM 764 CA SER B 467 64.217 -26.034 95.496 1.00 86.25 C ATOM 765 CA PRO B 468 67.227 -26.157 93.137 1.00 91.62 C ATOM 766 CA ALA B 469 69.036 -27.301 96.288 1.00 92.70 C ATOM 767 CA GLY B 470 67.177 -30.611 96.267 1.00 94.96 C ATOM 768 CA MET B 471 65.899 -31.568 92.824 1.00 89.70 C ATOM 769 CA SER B 472 65.671 -35.308 93.495 1.00 93.42 C ATOM 770 CA VAL B 473 62.867 -34.624 95.977 1.00 98.96 C ATOM 771 CA GLN B 474 60.772 -32.224 93.890 1.00 91.91 C ATOM 772 CA PRO B 475 57.324 -33.330 92.649 1.00 87.40 C ATOM 773 CA LYS B 476 57.538 -34.310 88.975 1.00 89.56 C ATOM 774 CA ASN B 477 54.757 -34.931 86.457 1.00 83.29 C ATOM 775 CA TRP B 478 55.895 -38.015 84.545 1.00 82.70 C ATOM 776 CA LEU B 479 57.758 -41.312 84.963 1.00 84.73 C ATOM 777 CA PRO B 480 60.522 -43.072 82.984 1.00 87.65 C ATOM 778 CA GLY B 481 59.606 -45.819 80.522 1.00 89.24 C ATOM 779 CA PRO B 482 58.880 -49.485 81.353 1.00 88.07 C ATOM 780 CA CYS B 483 61.666 -51.779 82.550 1.00 95.15 C ATOM 781 CA TYR B 484 62.592 -55.462 82.373 1.00 95.51 C ATOM 782 CA ARG B 485 65.963 -55.816 84.089 1.00 99.41 C ATOM 783 CA GLN B 486 68.668 -57.976 82.518 1.00 92.75 C ATOM 784 CA GLN B 487 72.033 -59.230 83.755 1.00 98.08 C ATOM 785 CA ARG B 488 75.153 -57.128 83.197 1.00 89.31 C ATOM 786 CA VAL B 489 78.230 -58.217 81.239 1.00 96.90 C ATOM 787 CA SER B 490 81.677 -56.627 80.994 1.00 98.89 C ATOM 788 CA LYS B 491 83.617 -56.607 77.721 1.00101.93 C ATOM 789 CA THR B 492 86.754 -57.450 79.694 1.00104.94 C ATOM 790 CA LYS B 493 86.465 -61.145 80.557 1.00106.90 C ATOM 791 CA THR B 494 88.875 -60.561 83.443 1.00112.78 C ATOM 792 CA ASP B 495 86.103 -58.485 85.019 1.00106.93 C ATOM 793 CA ASN B 496 83.381 -61.078 84.443 1.00107.36 C ATOM 794 CA ASN B 497 82.048 -63.609 86.939 1.00103.46 C ATOM 795 CA ASN B 498 82.939 -67.248 86.256 1.00111.15 C ATOM 796 CA SER B 499 80.657 -70.066 85.029 1.00106.61 C ATOM 797 CA ASN B 500 78.400 -70.207 81.967 1.00115.59 C ATOM 798 CA PHE B 501 75.380 -68.098 82.926 1.00109.01 C ATOM 799 CA THR B 502 74.610 -67.395 79.264 1.00 98.17 C ATOM 800 CA TRP B 503 71.438 -69.468 79.583 1.00104.03 C ATOM 801 CA THR B 504 70.849 -70.164 83.279 1.00107.64 C ATOM 802 CA GLY B 505 71.404 -66.473 83.989 1.00100.60 C ATOM 803 CA ALA B 506 69.812 -64.702 81.030 1.00103.77 C ATOM 804 CA SER B 507 66.296 -63.257 81.139 1.00 97.05 C ATOM 805 CA LYS B 508 63.613 -65.154 79.227 1.00 92.27 C ATOM 806 CA TYR B 509 59.850 -65.650 79.001 1.00 92.49 C ATOM 807 CA ASN B 510 57.849 -68.867 79.338 1.00 94.81 C ATOM 808 CA LEU B 511 55.444 -69.642 76.494 1.00 90.88 C ATOM 809 CA ASN B 512 53.492 -72.910 76.679 1.00 94.29 C ATOM 810 CA GLY B 513 56.265 -74.834 78.413 1.00 98.76 C ATOM 811 CA ARG B 514 59.094 -74.012 76.020 1.00 94.44 C ATOM 812 CA GLU B 515 60.697 -70.781 77.223 1.00 94.37 C ATOM 813 CA SER B 516 62.639 -68.464 74.911 1.00 93.33 C ATOM 814 CA ILE B 517 65.419 -65.986 75.675 1.00 95.93 C ATOM 815 CA ILE B 518 64.723 -62.264 75.404 1.00 86.68 C ATOM 816 CA ASN B 519 66.740 -60.362 72.804 1.00 91.00 C ATOM 817 CA PRO B 520 66.496 -56.565 72.713 1.00 88.46 C ATOM 818 CA GLY B 521 63.438 -56.367 74.954 1.00 81.13 C ATOM 819 CA THR B 522 62.073 -53.275 76.672 1.00 80.39 C ATOM 820 CA ALA B 523 63.822 -50.230 75.215 1.00 79.41 C ATOM 821 CA MET B 524 66.346 -49.658 78.007 1.00 91.26 C ATOM 822 CA ALA B 525 69.704 -47.866 78.071 1.00 88.87 C ATOM 823 CA SER B 526 72.793 -50.036 77.565 1.00 94.27 C ATOM 824 CA HIS B 527 75.263 -48.458 79.984 1.00 89.37 C ATOM 825 CA LYS B 528 75.199 -45.580 82.467 1.00 96.34 C ATOM 826 CA ASP B 529 77.606 -42.689 83.044 1.00104.94 C ATOM 827 CA ASP B 530 81.165 -43.456 81.943 1.00106.31 C ATOM 828 CA LYS B 531 80.918 -47.233 82.346 1.00 91.49 C ATOM 829 CA ASP B 532 80.756 -47.686 78.570 1.00 94.87 C ATOM 830 CA LYS B 533 82.327 -51.134 78.950 1.00 98.15 C ATOM 831 CA PHE B 534 79.164 -52.849 80.197 1.00 98.21 C ATOM 832 CA PHE B 535 76.205 -54.142 78.188 1.00 92.30 C ATOM 833 CA PRO B 536 73.064 -56.282 78.659 1.00 89.37 C ATOM 834 CA MET B 537 73.591 -60.025 78.184 1.00 87.91 C ATOM 835 CA SER B 538 70.803 -60.005 75.595 1.00 90.30 C ATOM 836 CA GLY B 539 69.493 -56.450 75.382 1.00 91.98 C ATOM 837 CA VAL B 540 71.532 -55.004 72.522 1.00 94.87 C ATOM 838 CA MET B 541 71.820 -55.419 68.756 1.00 93.90 C ATOM 839 CA ILE B 542 74.954 -57.278 67.671 1.00 93.24 C ATOM 840 CA PHE B 543 75.973 -57.384 64.007 1.00 92.43 C ATOM 841 CA GLY B 544 78.517 -59.641 62.311 1.00 86.84 C ATOM 842 CA LYS B 545 81.819 -58.555 60.793 1.00 90.10 C ATOM 843 CA GLU B 546 82.183 -59.905 57.251 1.00 89.23 C ATOM 844 CA SER B 547 84.740 -62.564 58.200 1.00 93.41 C ATOM 845 CA ALA B 548 83.166 -63.433 61.558 1.00 90.76 C ATOM 846 CA GLY B 549 82.368 -67.083 62.261 1.00 93.34 C ATOM 847 CA ALA B 550 79.059 -68.750 63.098 1.00 87.84 C ATOM 848 CA SER B 551 79.602 -70.344 66.516 1.00103.23 C ATOM 849 CA ASN B 552 82.992 -69.358 67.948 1.00103.62 C ATOM 850 CA THR B 553 84.000 -65.746 67.255 1.00108.21 C ATOM 851 CA ALA B 554 85.281 -63.307 69.883 1.00 93.68 C ATOM 852 CA LEU B 555 84.685 -59.604 70.535 1.00 93.03 C ATOM 853 CA ASP B 556 87.072 -58.506 67.784 1.00106.34 C ATOM 854 CA ASN B 557 84.768 -60.170 65.246 1.00 97.08 C ATOM 855 CA VAL B 558 81.463 -58.604 66.297 1.00 91.36 C ATOM 856 CA MET B 559 79.897 -55.155 66.580 1.00 90.58 C ATOM 857 CA ILE B 560 77.746 -54.279 69.588 1.00 93.27 C ATOM 858 CA THR B 561 75.359 -51.334 69.368 1.00 83.87 C ATOM 859 CA ASP B 562 75.294 -48.786 72.191 1.00 85.84 C ATOM 860 CA GLU B 563 71.808 -47.535 73.075 1.00 88.08 C ATOM 861 CA GLU B 564 72.907 -44.441 74.995 1.00 87.08 C ATOM 862 CA GLU B 565 70.857 -41.456 73.799 1.00 94.56 C ATOM 863 CA ILE B 566 67.947 -42.993 75.711 1.00 86.89 C ATOM 864 CA LYS B 567 69.240 -42.577 79.267 1.00 92.64 C ATOM 865 CA ALA B 568 67.173 -39.391 79.474 1.00 85.58 C ATOM 866 CA THR B 569 63.793 -41.138 79.326 1.00 80.37 C ATOM 867 CA ASN B 570 64.367 -44.882 79.650 1.00 83.37 C ATOM 868 CA PRO B 571 65.968 -46.742 82.593 1.00 93.35 C ATOM 869 CA VAL B 572 69.158 -48.818 82.476 1.00 96.69 C ATOM 870 CA ALA B 573 68.715 -52.432 81.346 1.00100.13 C ATOM 871 CA THR B 574 71.081 -53.773 84.011 1.00 90.01 C ATOM 872 CA GLU B 575 70.149 -51.726 87.082 1.00100.21 C ATOM 873 CA ARG B 576 66.837 -51.562 88.952 1.00 96.98 C ATOM 874 CA PHE B 577 63.774 -49.523 88.016 1.00 96.93 C ATOM 875 CA GLY B 578 63.323 -48.160 91.525 1.00 99.04 C ATOM 876 CA THR B 579 62.230 -48.983 95.071 1.00 98.35 C ATOM 877 CA VAL B 580 58.804 -49.732 96.551 1.00100.70 C ATOM 878 CA ALA B 581 57.400 -50.022 100.079 1.00 87.38 C ATOM 879 CA VAL B 582 56.469 -53.519 101.259 1.00 92.23 C ATOM 880 CA ASN B 583 54.837 -52.868 104.644 1.00 92.31 C ATOM 881 CA LEU B 584 53.554 -50.370 107.215 1.00102.23 C ATOM 882 CA GLN B 585 55.338 -48.693 110.134 1.00110.91 C ATOM 883 CA SER B 586 52.814 -49.136 112.952 1.00126.76 C ATOM 884 CA SER B 587 55.392 -49.805 115.679 1.00126.32 C ATOM 885 CA SER B 588 57.010 -52.079 113.086 1.00118.87 C ATOM 886 CA THR B 589 60.649 -51.696 112.052 1.00125.40 C ATOM 887 CA ASP B 590 60.093 -49.782 108.818 1.00110.34 C ATOM 888 CA PRO B 591 60.595 -49.376 105.990 1.00113.53 C ATOM 889 CA ALA B 592 60.647 -52.238 103.491 1.00105.20 C ATOM 890 CA THR B 593 61.846 -50.509 100.320 1.00 96.26 C ATOM 891 CA GLY B 594 62.340 -53.332 97.822 1.00 90.98 C ATOM 892 CA ASP B 595 64.095 -53.132 94.460 1.00 98.82 C ATOM 893 CA VAL B 596 62.036 -53.288 91.263 1.00 96.03 C ATOM 894 CA HIS B 597 63.338 -55.425 88.401 1.00 93.59 C ATOM 895 CA VAL B 598 60.190 -55.390 86.271 1.00 95.54 C ATOM 896 CA MET B 599 57.634 -52.620 85.750 1.00 96.93 C ATOM 897 CA GLY B 600 55.574 -51.764 82.675 1.00 90.79 C ATOM 898 CA ALA B 601 52.595 -49.432 82.266 1.00 85.72 C ATOM 899 CA LEU B 602 51.561 -46.841 84.858 1.00 93.15 C ATOM 900 CA PRO B 603 49.730 -43.699 83.643 1.00 81.53 C ATOM 901 CA GLY B 604 52.319 -40.982 83.058 1.00 82.99 C ATOM 902 CA MET B 605 55.170 -42.986 81.547 1.00 84.80 C ATOM 903 CA VAL B 606 57.327 -41.514 78.779 1.00 86.92 C ATOM 904 CA TRP B 607 59.997 -43.380 76.821 1.00 82.94 C ATOM 905 CA GLN B 608 62.040 -43.569 73.623 1.00 74.44 C ATOM 906 CA ASP B 609 62.199 -46.575 71.304 1.00 81.77 C ATOM 907 CA ARG B 610 65.147 -48.582 69.991 1.00 78.04 C ATOM 908 CA ASP B 611 67.234 -46.786 67.370 1.00 83.75 C ATOM 909 CA VAL B 612 67.591 -48.183 63.855 1.00 82.15 C ATOM 910 CA TYR B 613 70.915 -48.913 62.161 1.00 78.27 C ATOM 911 CA LEU B 614 72.395 -48.822 58.657 1.00 76.17 C ATOM 912 CA GLN B 615 72.559 -52.624 58.541 1.00 81.94 C ATOM 913 CA GLY B 616 69.556 -52.956 60.835 1.00 87.12 C ATOM 914 CA PRO B 617 65.980 -54.096 60.090 1.00 71.54 C ATOM 915 CA ILE B 618 63.347 -51.797 58.588 1.00 81.45 C ATOM 916 CA TRP B 619 59.796 -53.047 59.077 1.00 72.83 C ATOM 917 CA ALA B 620 57.952 -55.950 60.700 1.00 68.56 C ATOM 918 CA LYS B 621 54.433 -57.346 60.371 1.00 73.74 C ATOM 919 CA ILE B 622 52.397 -56.633 63.499 1.00 77.82 C ATOM 920 CA PRO B 623 50.799 -59.952 64.570 1.00 84.11 C ATOM 921 CA HIS B 624 47.035 -59.965 63.985 1.00 84.63 C ATOM 922 CA THR B 625 45.447 -60.537 67.391 1.00 86.12 C ATOM 923 CA ASP B 626 42.821 -59.047 69.699 1.00 85.36 C ATOM 924 CA GLY B 627 45.245 -56.484 71.084 1.00 84.60 C ATOM 925 CA HIS B 628 48.796 -55.211 71.460 1.00 86.08 C ATOM 926 CA PHE B 629 50.802 -52.391 73.037 1.00 80.10 C ATOM 927 CA HIS B 630 52.967 -49.773 71.321 1.00 71.83 C ATOM 928 CA PRO B 631 53.460 -52.242 68.415 1.00 71.09 C ATOM 929 CA SER B 632 57.005 -50.974 67.846 1.00 78.99 C ATOM 930 CA PRO B 633 59.184 -53.863 66.588 1.00 83.01 C ATOM 931 CA LEU B 634 61.494 -54.652 69.513 1.00 84.07 C ATOM 932 CA MET B 635 64.342 -55.155 67.044 1.00 74.81 C ATOM 933 CA GLY B 636 63.684 -51.583 65.940 1.00 78.71 C ATOM 934 CA GLY B 637 62.119 -50.068 62.840 1.00 81.17 C ATOM 935 CA PHE B 638 58.445 -49.732 61.951 1.00 82.12 C ATOM 936 CA GLY B 639 55.424 -51.854 62.846 1.00 76.74 C ATOM 937 CA LEU B 640 53.123 -52.389 59.876 1.00 75.62 C ATOM 938 CA LYS B 641 49.718 -54.071 59.951 1.00 75.99 C ATOM 939 CA HIS B 642 50.147 -54.385 56.196 1.00 86.03 C ATOM 940 CA PRO B 643 53.907 -54.436 55.448 1.00 79.57 C ATOM 941 CA PRO B 644 55.550 -54.934 52.024 1.00 69.71 C ATOM 942 CA PRO B 645 54.160 -58.326 50.921 1.00 80.09 C ATOM 943 CA GLN B 646 56.390 -61.347 50.365 1.00 77.85 C ATOM 944 CA ILE B 647 57.673 -61.738 46.812 1.00 74.96 C ATOM 945 CA LEU B 648 58.133 -65.425 46.007 1.00 76.53 C ATOM 946 CA ILE B 649 60.071 -66.789 43.032 1.00 71.32 C ATOM 947 CA LYS B 650 60.560 -70.315 41.681 1.00 72.15 C ATOM 948 CA ASN B 651 62.173 -72.071 38.722 1.00 77.90 C ATOM 949 CA THR B 652 59.668 -74.037 36.651 1.00 79.23 C ATOM 950 CA PRO B 653 60.597 -77.756 36.621 1.00 79.33 C ATOM 951 CA VAL B 654 61.528 -79.168 33.216 1.00 83.84 C ATOM 952 CA PRO B 655 61.080 -82.973 33.147 1.00 86.21 C ATOM 953 CA ALA B 656 63.782 -84.976 31.365 1.00 90.68 C ATOM 954 CA ASN B 657 63.070 -87.585 28.688 1.00 87.40 C ATOM 955 CA PRO B 658 60.119 -89.759 29.823 1.00 86.79 C ATOM 956 CA PRO B 659 59.740 -93.514 29.093 1.00 87.54 C ATOM 957 CA ALA B 660 58.038 -95.008 26.032 1.00 85.49 C ATOM 958 CA GLU B 661 55.074 -96.407 27.956 1.00 85.59 C ATOM 959 CA PHE B 662 52.798 -94.918 30.625 1.00 94.03 C ATOM 960 CA SER B 663 53.652 -95.007 34.333 1.00 87.67 C ATOM 961 CA ALA B 664 51.327 -93.453 36.914 1.00 88.36 C ATOM 962 CA THR B 665 54.282 -93.236 39.302 1.00 92.18 C ATOM 963 CA LYS B 666 55.350 -89.795 40.527 1.00 87.35 C ATOM 964 CA PHE B 667 57.724 -88.267 37.978 1.00 89.29 C ATOM 965 CA ALA B 668 61.243 -87.638 39.294 1.00 91.37 C ATOM 966 CA SER B 669 63.505 -87.219 36.257 1.00 88.00 C ATOM 967 CA PHE B 670 64.034 -83.463 35.939 1.00 89.56 C ATOM 968 CA ILE B 671 66.563 -81.404 33.993 1.00 85.08 C ATOM 969 CA THR B 672 68.774 -79.541 36.461 1.00 90.51 C ATOM 970 CA GLN B 673 68.872 -75.802 35.766 1.00 93.78 C ATOM 971 CA TYR B 674 69.078 -72.418 37.488 1.00 83.28 C ATOM 972 CA SER B 675 68.253 -68.781 36.735 1.00 82.13 C ATOM 973 CA THR B 676 69.736 -65.313 37.156 1.00 83.16 C ATOM 974 CA GLY B 677 68.667 -61.717 36.606 1.00 72.05 C ATOM 975 CA GLN B 678 68.527 -58.189 37.983 1.00 79.56 C ATOM 976 CA VAL B 679 66.043 -56.607 40.381 1.00 73.72 C ATOM 977 CA SER B 680 65.157 -52.977 41.065 1.00 81.08 C ATOM 978 CA VAL B 681 63.676 -51.491 44.234 1.00 74.63 C ATOM 979 CA GLU B 682 62.544 -47.879 44.536 1.00 80.93 C ATOM 980 CA ILE B 683 61.463 -46.380 47.854 1.00 80.94 C ATOM 981 CA GLU B 684 60.313 -42.844 48.616 1.00 81.30 C ATOM 982 CA TRP B 685 61.161 -41.705 52.138 1.00 74.90 C ATOM 983 CA GLU B 686 59.420 -38.773 53.810 1.00 79.65 C ATOM 984 CA LEU B 687 61.799 -36.700 55.918 1.00 79.23 C ATOM 985 CA GLN B 688 61.196 -34.337 58.821 1.00 78.36 C ATOM 986 CA LYS B 689 63.498 -31.309 58.849 1.00 85.22 C ATOM 987 CA GLU B 690 64.795 -30.083 62.211 1.00 90.53 C ATOM 988 CA ASN B 691 63.719 -26.804 63.803 1.00 87.21 C ATOM 989 CA SER B 692 66.019 -26.021 66.726 1.00 92.01 C ATOM 990 CA LYS B 693 67.196 -22.634 67.981 1.00 77.93 C ATOM 991 CA ARG B 694 70.091 -24.394 69.696 1.00 81.72 C ATOM 992 CA TRP B 695 73.032 -21.988 69.707 1.00 76.72 C ATOM 993 CA ASN B 696 75.986 -24.336 70.219 1.00 79.59 C ATOM 994 CA PRO B 697 77.058 -26.817 67.492 1.00 75.02 C ATOM 995 CA GLU B 698 75.595 -30.325 67.233 1.00 83.92 C ATOM 996 CA VAL B 699 77.145 -33.791 67.369 1.00 72.11 C ATOM 997 CA GLN B 700 77.669 -35.166 63.863 1.00 76.30 C ATOM 998 CA TYR B 701 78.822 -38.535 62.566 1.00 78.98 C ATOM 999 CA THR B 702 82.116 -38.017 60.744 1.00 83.58 C ATOM 1000 CA SER B 703 85.079 -39.950 59.362 1.00 80.39 C ATOM 1001 CA ASN B 704 88.504 -39.888 61.003 1.00 97.07 C ATOM 1002 CA TYR B 705 90.278 -37.187 58.999 1.00 86.86 C ATOM 1003 CA ALA B 706 93.525 -38.724 60.243 1.00 91.22 C ATOM 1004 CA LYS B 707 95.825 -40.708 57.953 1.00 95.37 C ATOM 1005 CA SER B 708 94.833 -44.354 57.448 1.00 90.01 C ATOM 1006 CA ALA B 709 95.716 -47.366 55.293 1.00 93.40 C ATOM 1007 CA ASN B 710 92.070 -48.337 54.814 1.00 96.12 C ATOM 1008 CA VAL B 711 89.164 -46.070 53.881 1.00 97.69 C ATOM 1009 CA ASP B 712 85.978 -46.786 55.837 1.00 89.81 C ATOM 1010 CA PHE B 713 83.213 -48.600 53.945 1.00 89.89 C ATOM 1011 CA THR B 714 85.271 -49.578 50.904 1.00 87.45 C ATOM 1012 CA VAL B 715 87.059 -52.626 49.506 1.00 92.34 C ATOM 1013 CA ASP B 716 90.418 -54.205 50.314 1.00 94.85 C ATOM 1014 CA ASN B 717 93.158 -55.311 47.921 1.00 95.49 C ATOM 1015 CA ASN B 718 91.335 -58.636 47.582 1.00 97.13 C ATOM 1016 CA GLY B 719 88.125 -56.820 46.688 1.00 97.90 C ATOM 1017 CA LEU B 720 85.721 -57.189 49.599 1.00 91.39 C ATOM 1018 CA TYR B 721 83.231 -54.653 50.959 1.00 84.17 C ATOM 1019 CA THR B 722 83.399 -54.258 54.734 1.00 79.34 C ATOM 1020 CA GLU B 723 81.289 -52.117 57.056 1.00 84.04 C ATOM 1021 CA PRO B 724 83.581 -50.705 59.798 1.00 79.64 C ATOM 1022 CA ARG B 725 80.824 -50.335 62.404 1.00 82.74 C ATOM 1023 CA PRO B 726 77.052 -49.947 62.919 1.00 93.07 C ATOM 1024 CA ILE B 727 75.573 -46.441 62.768 1.00 86.42 C ATOM 1025 CA GLY B 728 72.665 -45.070 64.784 1.00 86.30 C ATOM 1026 CA THR B 729 70.484 -42.127 63.781 1.00 81.90 C ATOM 1027 CA ARG B 730 70.428 -40.012 66.936 1.00 86.43 C ATOM 1028 CA TYR B 731 72.913 -37.144 66.667 1.00 82.74 C ATOM 1029 CA LEU B 732 70.812 -33.973 66.442 1.00 83.30 C ATOM 1030 CA THR B 733 69.188 -32.576 69.585 1.00 89.14 C ATOM 1031 CA ARG B 734 65.735 -31.423 70.680 1.00 80.45 C ATOM 1032 CA PRO B 735 64.301 -30.086 73.963 1.00 77.43 C ATOM 1033 CA LEU B 736 62.339 -32.719 75.892 1.00 85.61 C TER 1034 LEU B 736 ATOM 1035 CA VAL C 221 68.567 -60.673 17.439 1.00 91.79 C ATOM 1036 CA GLY C 222 69.024 -61.353 13.730 1.00 80.13 C ATOM 1037 CA ASN C 223 68.875 -57.717 12.684 1.00 77.95 C ATOM 1038 CA ALA C 224 71.768 -55.259 12.405 1.00 77.23 C ATOM 1039 CA SER C 225 71.766 -52.615 15.135 1.00 68.06 C ATOM 1040 CA GLY C 226 73.612 -50.059 13.008 1.00 76.03 C ATOM 1041 CA ASN C 227 75.688 -49.364 9.904 1.00 80.74 C ATOM 1042 CA TRP C 228 79.340 -48.540 9.251 1.00 81.50 C ATOM 1043 CA HIS C 229 79.412 -44.740 9.173 1.00 87.20 C ATOM 1044 CA CYS C 230 82.960 -43.528 8.515 1.00 84.62 C ATOM 1045 CA ASP C 231 83.816 -40.614 6.222 1.00 79.50 C ATOM 1046 CA SER C 232 84.672 -36.911 5.983 1.00 82.03 C ATOM 1047 CA THR C 233 82.741 -33.998 4.479 1.00 83.67 C ATOM 1048 CA TRP C 234 84.152 -30.569 3.633 1.00 86.97 C ATOM 1049 CA LEU C 235 81.629 -27.725 3.737 1.00 88.19 C ATOM 1050 CA GLY C 236 83.131 -24.274 3.253 1.00 86.43 C ATOM 1051 CA ASP C 237 83.710 -23.063 6.804 1.00 80.84 C ATOM 1052 CA ARG C 238 82.949 -26.420 8.421 1.00 81.08 C ATOM 1053 CA VAL C 239 84.135 -30.028 8.265 1.00 81.24 C ATOM 1054 CA ILE C 240 82.459 -33.178 9.578 1.00 83.38 C ATOM 1055 CA THR C 241 84.461 -36.276 10.510 1.00 79.59 C ATOM 1056 CA THR C 242 82.859 -39.628 11.309 1.00 80.05 C ATOM 1057 CA SER C 243 84.869 -42.616 12.537 1.00 81.10 C ATOM 1058 CA THR C 244 83.873 -46.215 13.233 1.00 74.20 C ATOM 1059 CA ARG C 245 85.968 -48.917 14.899 1.00 79.54 C ATOM 1060 CA THR C 246 85.457 -52.471 16.151 1.00 77.88 C ATOM 1061 CA TRP C 247 86.010 -52.846 19.894 1.00 77.79 C ATOM 1062 CA ALA C 248 86.435 -55.731 22.334 1.00 78.00 C ATOM 1063 CA LEU C 249 85.772 -55.735 26.078 1.00 79.98 C ATOM 1064 CA PRO C 250 86.894 -58.476 28.514 1.00 91.73 C ATOM 1065 CA THR C 251 85.777 -58.872 32.132 1.00 81.92 C ATOM 1066 CA TYR C 252 88.017 -56.825 34.429 1.00 86.60 C ATOM 1067 CA ASN C 253 89.013 -57.667 38.005 1.00 85.05 C ATOM 1068 CA ASN C 254 86.552 -60.561 37.843 1.00 82.95 C ATOM 1069 CA HIS C 255 83.601 -58.240 38.513 1.00 86.32 C ATOM 1070 CA LEU C 256 85.408 -56.746 41.514 1.00 79.61 C ATOM 1071 CA TYR C 257 86.556 -53.384 42.842 1.00 83.75 C ATOM 1072 CA LYS C 258 90.072 -53.444 44.284 1.00 84.01 C ATOM 1073 CA GLN C 259 92.067 -51.098 46.509 1.00 88.83 C ATOM 1074 CA ILE C 260 95.426 -50.213 44.965 1.00 85.89 C ATOM 1075 CA SER C 261 98.460 -48.305 46.247 1.00 97.35 C ATOM 1076 CA SER C 262 102.252 -48.044 46.204 1.00103.41 C ATOM 1077 CA ALA C 263 102.371 -49.914 49.509 1.00101.66 C ATOM 1078 CA SER C 264 105.106 -52.556 49.627 1.00107.05 C ATOM 1079 CA THR C 265 106.765 -51.672 46.317 1.00112.16 C ATOM 1080 CA GLY C 266 109.732 -49.766 44.903 1.00102.06 C ATOM 1081 CA ALA C 267 108.589 -47.069 47.325 1.00 98.47 C ATOM 1082 CA SER C 268 109.990 -43.640 46.439 1.00 99.85 C ATOM 1083 CA ASN C 269 108.132 -40.854 48.244 1.00107.29 C ATOM 1084 CA ASP C 270 107.666 -39.185 44.857 1.00 97.69 C ATOM 1085 CA ASN C 271 105.768 -42.068 43.261 1.00 91.14 C ATOM 1086 CA HIS C 272 103.313 -43.032 46.000 1.00 93.62 C ATOM 1087 CA TYR C 273 99.652 -43.389 45.029 1.00 97.60 C ATOM 1088 CA PHE C 274 96.298 -44.526 46.409 1.00 96.07 C ATOM 1089 CA GLY C 275 93.221 -45.366 44.351 1.00 82.62 C ATOM 1090 CA TYR C 276 90.892 -48.134 43.199 1.00 81.79 C ATOM 1091 CA SER C 277 90.425 -50.500 40.253 1.00 83.03 C ATOM 1092 CA THR C 278 86.969 -50.826 38.702 1.00 85.20 C ATOM 1093 CA PRO C 279 85.569 -53.704 36.597 1.00 83.57 C ATOM 1094 CA TRP C 280 84.528 -51.020 34.104 1.00 81.78 C ATOM 1095 CA GLY C 281 85.993 -50.051 30.742 1.00 76.78 C ATOM 1096 CA TYR C 282 85.805 -46.713 28.944 1.00 77.88 C ATOM 1097 CA PHE C 283 85.715 -45.288 25.421 1.00 77.62 C ATOM 1098 CA ASP C 284 88.316 -42.651 24.557 1.00 80.79 C ATOM 1099 CA PHE C 285 89.080 -40.755 21.355 1.00 87.75 C ATOM 1100 CA ASN C 286 91.055 -37.809 22.708 1.00 78.77 C ATOM 1101 CA ARG C 287 93.550 -38.289 19.874 1.00 80.48 C ATOM 1102 CA PHE C 288 93.271 -36.303 16.641 1.00 82.82 C ATOM 1103 CA HIS C 289 94.149 -39.211 14.351 1.00 78.92 C ATOM 1104 CA CYS C 290 91.006 -40.894 15.678 1.00 84.37 C ATOM 1105 CA HIS C 291 88.958 -38.557 13.491 1.00 80.46 C ATOM 1106 CA PHE C 292 91.040 -36.850 10.806 1.00 76.45 C ATOM 1107 CA SER C 293 92.852 -38.841 8.140 1.00 82.12 C ATOM 1108 CA PRO C 294 96.418 -37.949 7.085 1.00 76.85 C ATOM 1109 CA ARG C 295 95.041 -36.365 3.903 1.00 76.46 C ATOM 1110 CA ASP C 296 92.291 -34.579 5.830 1.00 84.01 C ATOM 1111 CA TRP C 297 94.841 -33.395 8.382 1.00 82.03 C ATOM 1112 CA GLN C 298 96.778 -31.981 5.432 1.00 80.04 C ATOM 1113 CA ARG C 299 93.822 -30.129 3.910 1.00 82.33 C ATOM 1114 CA LEU C 300 93.096 -28.575 7.293 1.00 77.16 C ATOM 1115 CA ILE C 301 96.695 -27.442 7.763 1.00 80.41 C ATOM 1116 CA ASN C 302 97.542 -25.966 4.363 1.00 81.57 C ATOM 1117 CA ASN C 303 94.329 -23.941 4.090 1.00 73.81 C ATOM 1118 CA ASN C 304 93.107 -22.884 7.543 1.00 77.88 C ATOM 1119 CA TRP C 305 94.339 -20.324 10.074 1.00 82.26 C ATOM 1120 CA GLY C 306 92.415 -22.106 12.816 1.00 75.30 C ATOM 1121 CA PHE C 307 89.764 -24.621 13.830 1.00 72.57 C ATOM 1122 CA ARG C 308 87.666 -25.814 16.771 1.00 76.04 C ATOM 1123 CA PRO C 309 85.277 -28.575 17.917 1.00 73.45 C ATOM 1124 CA LYS C 310 81.526 -27.919 17.723 1.00 71.43 C ATOM 1125 CA ARG C 311 79.128 -30.860 18.007 1.00 81.89 C ATOM 1126 CA LEU C 312 79.484 -34.527 18.925 1.00 80.94 C ATOM 1127 CA ASN C 313 77.496 -37.658 18.109 1.00 79.49 C ATOM 1128 CA PHE C 314 78.348 -40.967 19.779 1.00 75.33 C ATOM 1129 CA LYS C 315 76.890 -44.303 18.671 1.00 75.17 C ATOM 1130 CA LEU C 316 77.197 -47.784 20.165 1.00 68.96 C ATOM 1131 CA PHE C 317 75.738 -50.682 18.184 1.00 72.82 C ATOM 1132 CA ASN C 318 75.982 -54.320 17.084 1.00 75.60 C ATOM 1133 CA ILE C 319 76.516 -55.638 20.606 1.00 72.81 C ATOM 1134 CA GLN C 320 77.997 -59.135 20.498 1.00 76.03 C ATOM 1135 CA VAL C 321 78.358 -60.841 23.875 1.00 84.42 C ATOM 1136 CA LYS C 322 80.463 -63.995 23.546 1.00 95.26 C ATOM 1137 CA GLU C 323 80.694 -66.737 26.174 1.00 92.12 C ATOM 1138 CA VAL C 324 83.909 -68.743 26.529 1.00105.09 C ATOM 1139 CA THR C 325 84.745 -72.073 28.178 1.00115.28 C ATOM 1140 CA THR C 326 87.904 -74.196 28.273 1.00128.91 C ATOM 1141 CA ASN C 327 88.723 -77.799 29.201 1.00138.58 C ATOM 1142 CA ASP C 328 91.685 -80.143 28.729 1.00141.75 C ATOM 1143 CA GLY C 329 93.212 -77.845 26.121 1.00138.86 C ATOM 1144 CA VAL C 330 89.904 -77.516 24.296 1.00133.61 C ATOM 1145 CA THR C 331 88.764 -73.892 24.076 1.00120.77 C ATOM 1146 CA THR C 332 85.339 -73.229 22.562 1.00104.04 C ATOM 1147 CA ILE C 333 83.541 -69.885 22.303 1.00 97.59 C ATOM 1148 CA ALA C 334 79.757 -69.537 22.112 1.00103.03 C ATOM 1149 CA ASN C 335 77.045 -66.875 21.940 1.00 89.24 C ATOM 1150 CA ASN C 336 75.217 -65.838 25.097 1.00 89.76 C ATOM 1151 CA LEU C 337 72.225 -64.288 23.338 1.00 75.33 C ATOM 1152 CA THR C 338 70.458 -63.566 26.626 1.00 72.83 C ATOM 1153 CA SER C 339 73.298 -61.433 27.988 1.00 81.64 C ATOM 1154 CA THR C 340 73.623 -57.694 28.566 1.00 78.24 C ATOM 1155 CA VAL C 341 76.373 -55.080 28.679 1.00 76.05 C ATOM 1156 CA GLN C 342 75.924 -51.936 30.770 1.00 82.53 C ATOM 1157 CA VAL C 343 76.712 -48.433 29.510 1.00 80.82 C ATOM 1158 CA PHE C 344 76.367 -44.923 30.923 1.00 74.54 C ATOM 1159 CA SER C 345 77.768 -41.421 30.453 1.00 80.21 C ATOM 1160 CA ASP C 346 79.145 -39.338 33.315 1.00 87.22 C ATOM 1161 CA SER C 347 77.513 -36.198 31.924 1.00 85.85 C ATOM 1162 CA GLU C 348 77.627 -34.532 35.340 1.00 86.01 C ATOM 1163 CA TYR C 349 81.369 -35.003 35.828 1.00 80.40 C ATOM 1164 CA GLN C 350 80.746 -36.738 39.148 1.00 83.81 C ATOM 1165 CA LEU C 351 83.431 -39.348 38.473 1.00 82.04 C ATOM 1166 CA PRO C 352 87.211 -38.734 38.305 1.00 76.85 C ATOM 1167 CA TYR C 353 88.078 -37.534 34.791 1.00 77.46 C ATOM 1168 CA VAL C 354 90.999 -39.539 33.385 1.00 82.45 C ATOM 1169 CA LEU C 355 90.995 -38.396 29.751 1.00 88.45 C ATOM 1170 CA GLY C 356 93.203 -35.389 30.450 1.00 88.64 C ATOM 1171 CA SER C 357 96.184 -37.715 30.783 1.00 87.17 C ATOM 1172 CA ALA C 358 97.495 -38.830 27.388 1.00 85.57 C ATOM 1173 CA HIS C 359 96.812 -42.544 27.878 1.00 85.12 C ATOM 1174 CA GLN C 360 96.589 -45.359 25.344 1.00 91.86 C ATOM 1175 CA GLY C 361 93.549 -47.382 24.314 1.00 86.13 C ATOM 1176 CA CYS C 362 91.934 -44.803 22.059 1.00 84.56 C ATOM 1177 CA LEU C 363 90.361 -45.556 18.691 1.00 77.50 C ATOM 1178 CA PRO C 364 92.981 -46.931 16.262 1.00 77.74 C ATOM 1179 CA PRO C 365 94.126 -44.327 13.699 1.00 82.90 C ATOM 1180 CA PHE C 366 93.599 -47.057 11.099 1.00 82.02 C ATOM 1181 CA PRO C 367 89.906 -47.925 10.506 1.00 80.08 C ATOM 1182 CA ALA C 368 90.494 -51.631 9.808 1.00 83.61 C ATOM 1183 CA ASP C 369 92.291 -52.058 13.145 1.00 78.28 C ATOM 1184 CA VAL C 370 90.580 -53.582 16.181 1.00 76.57 C ATOM 1185 CA PHE C 371 91.171 -52.352 19.736 1.00 80.04 C ATOM 1186 CA MET C 372 90.376 -53.210 23.351 1.00 78.37 C ATOM 1187 CA ILE C 373 88.503 -51.018 25.816 1.00 79.92 C ATOM 1188 CA PRO C 374 90.875 -49.561 28.450 1.00 84.23 C ATOM 1189 CA GLN C 375 90.098 -50.360 32.092 1.00 82.86 C ATOM 1190 CA TYR C 376 88.915 -47.519 34.325 1.00 81.67 C ATOM 1191 CA GLY C 377 90.968 -46.616 37.387 1.00 76.83 C ATOM 1192 CA TYR C 378 91.037 -43.502 39.555 1.00 79.46 C ATOM 1193 CA LEU C 379 93.127 -42.007 42.360 1.00 85.46 C ATOM 1194 CA THR C 380 92.382 -40.007 45.513 1.00 88.81 C ATOM 1195 CA LEU C 381 94.041 -38.098 48.359 1.00 86.49 C ATOM 1196 CA ASN C 382 97.088 -40.206 49.208 1.00 93.03 C ATOM 1197 CA ASN C 383 99.645 -39.826 51.993 1.00103.61 C ATOM 1198 CA GLY C 384 102.588 -42.005 50.995 1.00 87.37 C ATOM 1199 CA SER C 385 100.898 -45.273 50.050 1.00103.47 C ATOM 1200 CA GLN C 386 98.388 -44.411 52.774 1.00 97.17 C ATOM 1201 CA ALA C 387 95.079 -42.598 52.268 1.00 89.57 C ATOM 1202 CA VAL C 388 93.422 -40.010 54.501 1.00 94.23 C ATOM 1203 CA GLY C 389 89.887 -39.544 55.810 1.00 85.72 C ATOM 1204 CA ARG C 390 88.886 -37.031 53.157 1.00 83.08 C ATOM 1205 CA SER C 391 89.623 -39.543 50.393 1.00 90.98 C ATOM 1206 CA SER C 392 86.837 -40.582 48.018 1.00 81.02 C ATOM 1207 CA PHE C 393 85.789 -44.065 46.905 1.00 80.92 C ATOM 1208 CA TYR C 394 83.359 -44.149 43.983 1.00 84.41 C ATOM 1209 CA CYS C 395 81.143 -47.033 42.879 1.00 83.74 C ATOM 1210 CA LEU C 396 80.157 -47.011 39.208 1.00 85.63 C ATOM 1211 CA GLU C 397 77.368 -49.456 40.044 1.00 88.09 C ATOM 1212 CA TYR C 398 75.674 -46.624 41.935 1.00 86.83 C ATOM 1213 CA PHE C 399 75.012 -44.941 38.590 1.00 80.06 C ATOM 1214 CA PRO C 400 71.888 -45.503 36.478 1.00 81.19 C ATOM 1215 CA SER C 401 73.082 -47.383 33.390 1.00 82.39 C ATOM 1216 CA GLN C 402 71.437 -48.684 30.223 1.00 77.03 C ATOM 1217 CA MET C 403 71.639 -52.457 29.776 1.00 73.01 C ATOM 1218 CA LEU C 404 71.931 -53.698 26.194 1.00 79.51 C ATOM 1219 CA ARG C 405 71.395 -57.108 24.616 1.00 67.84 C ATOM 1220 CA THR C 406 72.590 -58.271 21.199 1.00 75.02 C ATOM 1221 CA GLY C 407 69.776 -56.375 19.479 1.00 72.11 C ATOM 1222 CA ASN C 408 70.115 -53.114 21.401 1.00 64.59 C ATOM 1223 CA ASN C 409 72.167 -49.939 20.946 1.00 73.29 C ATOM 1224 CA PHE C 410 73.231 -46.688 22.609 1.00 66.41 C ATOM 1225 CA THR C 411 73.319 -43.138 21.255 1.00 78.19 C ATOM 1226 CA PHE C 412 74.528 -39.853 22.747 1.00 68.11 C ATOM 1227 CA SER C 413 74.951 -36.237 21.642 1.00 73.77 C ATOM 1228 CA TYR C 414 77.271 -33.564 23.032 1.00 66.86 C ATOM 1229 CA THR C 415 77.881 -29.871 22.367 1.00 70.73 C ATOM 1230 CA PHE C 416 81.361 -28.402 22.800 1.00 79.48 C ATOM 1231 CA GLU C 417 81.526 -25.128 24.720 1.00 78.57 C ATOM 1232 CA ASP C 418 82.796 -21.917 23.125 1.00 87.32 C ATOM 1233 CA VAL C 419 86.597 -21.943 22.884 1.00 85.34 C ATOM 1234 CA PRO C 420 89.209 -19.983 20.868 1.00 76.60 C ATOM 1235 CA PHE C 421 90.481 -21.366 17.554 1.00 83.33 C ATOM 1236 CA HIS C 422 93.761 -23.271 17.558 1.00 84.88 C ATOM 1237 CA SER C 423 96.722 -21.428 16.055 1.00 84.44 C ATOM 1238 CA SER C 424 97.266 -23.158 12.717 1.00 75.22 C ATOM 1239 CA TYR C 425 99.394 -20.235 11.586 1.00 80.75 C ATOM 1240 CA ALA C 426 102.974 -19.012 11.914 1.00 85.89 C ATOM 1241 CA HIS C 427 103.846 -15.357 12.480 1.00 86.19 C ATOM 1242 CA SER C 428 105.630 -13.467 9.702 1.00 85.54 C ATOM 1243 CA GLN C 429 107.178 -11.043 12.188 1.00 80.11 C ATOM 1244 CA SER C 430 109.145 -11.318 15.429 1.00 89.45 C ATOM 1245 CA LEU C 431 107.868 -9.382 18.450 1.00 87.53 C ATOM 1246 CA ASP C 432 111.166 -7.476 18.550 1.00 89.76 C ATOM 1247 CA ARG C 433 110.954 -6.619 14.848 1.00 89.75 C ATOM 1248 CA LEU C 434 107.739 -4.696 14.144 1.00 80.87 C ATOM 1249 CA MET C 435 108.920 -1.109 13.667 1.00 82.34 C ATOM 1250 CA ASN C 436 109.525 0.590 10.321 1.00 80.64 C ATOM 1251 CA PRO C 437 113.113 -0.005 9.109 1.00 84.48 C ATOM 1252 CA LEU C 438 113.078 3.371 7.337 1.00 82.91 C ATOM 1253 CA ILE C 439 111.956 5.834 10.008 1.00 79.73 C ATOM 1254 CA ASP C 440 113.571 6.969 13.252 1.00 87.26 C ATOM 1255 CA GLN C 441 111.738 7.380 16.554 1.00 79.43 C ATOM 1256 CA TYR C 442 110.847 10.638 18.294 1.00 85.68 C ATOM 1257 CA LEU C 443 111.951 8.978 21.529 1.00 84.01 C ATOM 1258 CA TYR C 444 115.429 9.113 23.055 1.00100.92 C ATOM 1259 CA TYR C 445 117.437 6.897 25.400 1.00100.23 C ATOM 1260 CA LEU C 446 120.738 6.869 27.288 1.00100.83 C ATOM 1261 CA ASN C 447 123.232 6.151 24.505 1.00101.07 C ATOM 1262 CA ARG C 448 126.622 6.446 26.207 1.00111.93 C ATOM 1263 CA THR C 449 127.532 6.994 29.857 1.00110.35 C ATOM 1264 CA GLN C 450 131.302 6.794 29.391 1.00118.48 C ATOM 1265 CA ASN C 451 131.825 9.701 26.986 1.00124.28 C ATOM 1266 CA GLN C 452 134.776 9.250 24.647 1.00140.71 C ATOM 1267 CA SER C 453 137.002 12.220 23.858 1.00143.70 C ATOM 1268 CA GLY C 454 140.596 11.171 24.444 1.00144.74 C ATOM 1269 CA SER C 455 140.577 11.169 28.236 1.00145.82 C ATOM 1270 CA ALA C 456 139.938 7.419 28.291 1.00145.03 C ATOM 1271 CA GLN C 457 137.110 7.937 30.784 1.00130.69 C ATOM 1272 CA ASN C 458 135.111 11.072 31.580 1.00128.19 C ATOM 1273 CA LYS C 459 131.627 10.064 32.766 1.00122.84 C ATOM 1274 CA ASP C 460 129.058 12.386 31.164 1.00122.34 C ATOM 1275 CA LEU C 461 125.567 11.520 29.906 1.00106.34 C ATOM 1276 CA LEU C 462 124.566 11.285 26.240 1.00102.90 C ATOM 1277 CA PHE C 463 121.298 10.300 24.559 1.00103.75 C ATOM 1278 CA SER C 464 120.224 9.203 21.077 1.00103.73 C ATOM 1279 CA ARG C 465 116.945 8.421 19.304 1.00 98.22 C ATOM 1280 CA GLY C 466 116.015 5.026 17.873 1.00 83.17 C ATOM 1281 CA SER C 467 116.922 4.161 14.295 1.00 84.75 C ATOM 1282 CA PRO C 468 117.085 1.209 11.866 1.00 88.15 C ATOM 1283 CA ALA C 469 120.793 1.321 12.730 1.00 89.11 C ATOM 1284 CA GLY C 470 120.106 0.123 16.267 1.00 90.80 C ATOM 1285 CA MET C 471 116.842 -1.792 16.568 1.00 95.12 C ATOM 1286 CA SER C 472 117.780 -3.711 19.719 1.00 97.18 C ATOM 1287 CA VAL C 473 117.757 -0.429 21.646 1.00 93.38 C ATOM 1288 CA GLN C 474 114.477 1.014 20.362 1.00 88.72 C ATOM 1289 CA PRO C 475 111.511 1.365 22.754 1.00 88.88 C ATOM 1290 CA LYS C 476 109.025 -1.458 22.141 1.00 87.37 C ATOM 1291 CA ASN C 477 105.446 -1.865 23.364 1.00 86.84 C ATOM 1292 CA TRP C 478 105.212 -5.523 24.378 1.00 80.11 C ATOM 1293 CA LEU C 479 107.222 -8.371 25.907 1.00 82.16 C ATOM 1294 CA PRO C 480 107.766 -12.044 24.968 1.00 81.76 C ATOM 1295 CA GLY C 481 105.752 -14.741 26.734 1.00 90.95 C ATOM 1296 CA PRO C 482 106.482 -16.274 30.164 1.00 89.65 C ATOM 1297 CA CYS C 483 109.520 -18.506 30.674 1.00 98.80 C ATOM 1298 CA TYR C 484 110.542 -21.465 32.828 1.00 92.10 C ATOM 1299 CA ARG C 485 114.048 -22.446 31.724 1.00 90.00 C ATOM 1300 CA GLN C 486 114.923 -26.115 31.261 1.00 90.65 C ATOM 1301 CA GLN C 487 118.197 -27.947 30.677 1.00 96.21 C ATOM 1302 CA ARG C 488 119.442 -28.499 27.123 1.00 92.97 C ATOM 1303 CA VAL C 489 120.097 -31.887 25.513 1.00 95.70 C ATOM 1304 CA SER C 490 121.866 -32.758 22.263 1.00100.31 C ATOM 1305 CA LYS C 491 120.632 -35.590 20.039 1.00 99.66 C ATOM 1306 CA THR C 492 124.254 -36.622 19.522 1.00108.62 C ATOM 1307 CA LYS C 493 125.291 -38.377 22.736 1.00109.46 C ATOM 1308 CA THR C 494 128.916 -37.599 21.874 1.00110.89 C ATOM 1309 CA ASP C 495 128.016 -33.948 22.445 1.00102.93 C ATOM 1310 CA ASN C 496 126.247 -34.562 25.756 1.00108.40 C ATOM 1311 CA ASN C 497 127.668 -34.100 29.245 1.00101.21 C ATOM 1312 CA ASN C 498 128.285 -37.295 31.222 1.00105.37 C ATOM 1313 CA SER C 499 126.338 -38.640 34.229 1.00111.45 C ATOM 1314 CA ASN C 500 122.609 -39.313 34.612 1.00109.81 C ATOM 1315 CA PHE C 501 121.081 -35.863 35.097 1.00107.93 C ATOM 1316 CA THR C 502 117.723 -37.085 33.797 1.00 99.00 C ATOM 1317 CA TRP C 503 116.258 -36.625 37.274 1.00101.03 C ATOM 1318 CA THR C 504 118.778 -34.684 39.359 1.00103.50 C ATOM 1319 CA GLY C 505 119.096 -32.174 36.525 1.00100.39 C ATOM 1320 CA ALA C 506 115.573 -31.892 35.128 1.00102.60 C ATOM 1321 CA SER C 507 113.190 -29.094 36.109 1.00 92.70 C ATOM 1322 CA LYS C 508 110.330 -30.031 38.433 1.00 93.54 C ATOM 1323 CA TYR C 509 107.831 -28.559 40.895 1.00 89.50 C ATOM 1324 CA ASN C 510 107.307 -29.424 44.561 1.00 92.81 C ATOM 1325 CA LEU C 511 103.750 -30.298 45.580 1.00 92.27 C ATOM 1326 CA ASN C 512 103.151 -31.308 49.204 1.00 94.73 C ATOM 1327 CA GLY C 513 106.522 -32.992 49.624 1.00102.25 C ATOM 1328 CA ARG C 514 106.393 -35.257 46.582 1.00 96.19 C ATOM 1329 CA GLU C 515 107.825 -33.312 43.645 1.00 92.73 C ATOM 1330 CA SER C 516 106.962 -34.115 40.027 1.00 92.22 C ATOM 1331 CA ILE C 517 108.934 -33.503 36.833 1.00 94.83 C ATOM 1332 CA ILE C 518 107.706 -30.894 34.360 1.00 87.12 C ATOM 1333 CA ASN C 519 106.738 -32.163 30.912 1.00 87.04 C ATOM 1334 CA PRO C 520 105.923 -29.637 28.187 1.00 91.07 C ATOM 1335 CA GLY C 521 105.634 -26.678 30.545 1.00 76.66 C ATOM 1336 CA THR C 522 105.579 -23.011 29.598 1.00 79.12 C ATOM 1337 CA ALA C 523 105.123 -22.756 25.830 1.00 81.37 C ATOM 1338 CA MET C 524 108.750 -22.100 24.877 1.00 87.20 C ATOM 1339 CA ALA C 525 110.662 -22.623 21.630 1.00 84.69 C ATOM 1340 CA SER C 526 112.592 -25.889 21.307 1.00 92.89 C ATOM 1341 CA HIS C 527 115.754 -24.768 19.516 1.00 88.40 C ATOM 1342 CA LYS C 528 117.136 -21.471 18.229 1.00 95.24 C ATOM 1343 CA ASP C 529 118.658 -20.505 14.879 1.00100.32 C ATOM 1344 CA ASP C 530 120.218 -23.443 13.034 1.00106.84 C ATOM 1345 CA LYS C 531 120.945 -25.528 16.135 1.00 97.00 C ATOM 1346 CA ASP C 532 118.065 -27.874 15.311 1.00 91.46 C ATOM 1347 CA LYS C 533 119.889 -30.693 17.107 1.00 98.81 C ATOM 1348 CA PHE C 534 119.078 -29.482 20.623 1.00 93.93 C ATOM 1349 CA PHE C 535 115.878 -29.938 22.619 1.00 92.60 C ATOM 1350 CA PRO C 536 114.555 -29.451 26.182 1.00 90.65 C ATOM 1351 CA MET C 537 115.114 -32.409 28.516 1.00 89.59 C ATOM 1352 CA SER C 538 111.377 -32.437 29.240 1.00 92.25 C ATOM 1353 CA GLY C 539 109.834 -29.586 27.268 1.00 90.34 C ATOM 1354 CA VAL C 540 108.754 -31.307 24.062 1.00 89.28 C ATOM 1355 CA MET C 541 106.159 -33.857 22.950 1.00 95.11 C ATOM 1356 CA ILE C 542 107.628 -37.280 22.177 1.00 96.07 C ATOM 1357 CA PHE C 543 105.531 -39.941 20.449 1.00 90.99 C ATOM 1358 CA GLY C 544 106.233 -43.657 20.097 1.00 88.32 C ATOM 1359 CA LYS C 545 107.021 -45.508 16.882 1.00 91.48 C ATOM 1360 CA GLU C 546 104.790 -48.570 16.500 1.00 89.25 C ATOM 1361 CA SER C 547 107.551 -51.062 17.331 1.00 92.77 C ATOM 1362 CA ALA C 548 109.218 -48.925 20.008 1.00 92.31 C ATOM 1363 CA GLY C 549 109.802 -50.481 23.426 1.00 89.45 C ATOM 1364 CA ALA C 550 108.577 -49.391 26.854 1.00 91.05 C ATOM 1365 CA SER C 551 111.748 -48.762 28.874 1.00 98.31 C ATOM 1366 CA ASN C 552 114.833 -49.048 26.660 1.00108.11 C ATOM 1367 CA THR C 553 114.401 -47.616 23.156 1.00106.65 C ATOM 1368 CA ALA C 554 116.821 -45.210 21.470 1.00 99.23 C ATOM 1369 CA LEU C 555 116.362 -42.141 19.263 1.00 94.48 C ATOM 1370 CA ASP C 556 115.638 -44.209 16.157 1.00104.00 C ATOM 1371 CA ASN C 557 112.510 -45.542 17.877 1.00 98.33 C ATOM 1372 CA VAL C 558 110.956 -42.242 18.959 1.00 94.02 C ATOM 1373 CA MET C 559 109.633 -39.049 17.378 1.00 88.94 C ATOM 1374 CA ILE C 560 110.394 -35.683 18.969 1.00 93.55 C ATOM 1375 CA THR C 561 108.246 -32.678 18.070 1.00 87.25 C ATOM 1376 CA ASP C 562 109.936 -29.400 17.141 1.00 89.08 C ATOM 1377 CA GLU C 563 108.185 -26.310 18.508 1.00 86.75 C ATOM 1378 CA GLU C 564 109.851 -23.786 16.204 1.00 96.51 C ATOM 1379 CA GLU C 565 107.186 -21.484 14.757 1.00 95.56 C ATOM 1380 CA ILE C 566 107.014 -19.910 18.220 1.00 84.25 C ATOM 1381 CA LYS C 567 110.453 -18.287 18.350 1.00 92.74 C ATOM 1382 CA ALA C 568 108.792 -15.050 17.229 1.00 87.75 C ATOM 1383 CA THR C 569 106.798 -14.538 20.428 1.00 83.80 C ATOM 1384 CA ASN C 570 107.991 -17.070 23.001 1.00 82.21 C ATOM 1385 CA PRO C 571 111.515 -17.428 24.450 1.00 88.41 C ATOM 1386 CA VAL C 572 113.790 -20.464 24.129 1.00 94.13 C ATOM 1387 CA ALA C 573 113.208 -23.213 26.706 1.00 97.78 C ATOM 1388 CA THR C 574 116.935 -23.786 27.229 1.00 86.88 C ATOM 1389 CA GLU C 575 118.339 -20.244 27.263 1.00 97.67 C ATOM 1390 CA ARG C 576 117.615 -17.392 29.669 1.00 95.01 C ATOM 1391 CA PHE C 577 114.637 -15.032 29.597 1.00 95.14 C ATOM 1392 CA GLY C 578 116.786 -11.932 30.004 1.00 98.29 C ATOM 1393 CA THR C 579 118.885 -9.898 32.430 1.00 95.06 C ATOM 1394 CA VAL C 580 117.933 -7.795 35.457 1.00 96.98 C ATOM 1395 CA ALA C 581 119.747 -5.272 37.660 1.00 88.26 C ATOM 1396 CA VAL C 582 120.586 -6.391 41.203 1.00 96.73 C ATOM 1397 CA ASN C 583 121.993 -3.219 42.780 1.00 86.83 C ATOM 1398 CA LEU C 584 122.726 0.508 42.510 1.00101.85 C ATOM 1399 CA GLN C 585 125.808 2.329 41.211 1.00110.39 C ATOM 1400 CA SER C 586 126.391 4.932 43.931 1.00123.42 C ATOM 1401 CA SER C 587 130.197 4.722 43.857 1.00124.79 C ATOM 1402 CA SER C 588 129.625 0.957 43.757 1.00117.72 C ATOM 1403 CA THR C 589 131.108 -1.245 41.036 1.00123.89 C ATOM 1404 CA ASP C 590 128.017 -1.552 38.845 1.00114.46 C ATOM 1405 CA PRO C 591 126.142 -3.146 37.311 1.00107.25 C ATOM 1406 CA ALA C 592 124.740 -6.441 38.587 1.00101.54 C ATOM 1407 CA THR C 593 122.843 -7.726 35.550 1.00 99.77 C ATOM 1408 CA GLY C 594 121.711 -11.218 36.539 1.00 90.00 C ATOM 1409 CA ASP C 595 120.261 -13.886 34.258 1.00 99.28 C ATOM 1410 CA VAL C 596 116.559 -14.744 34.492 1.00 98.12 C ATOM 1411 CA HIS C 597 115.562 -18.409 34.390 1.00 90.96 C ATOM 1412 CA VAL C 598 111.940 -17.981 35.464 1.00 90.38 C ATOM 1413 CA MET C 599 109.488 -15.177 34.694 1.00 96.13 C ATOM 1414 CA GLY C 600 105.723 -15.311 34.209 1.00 90.06 C ATOM 1415 CA ALA C 601 103.148 -12.508 34.040 1.00 81.21 C ATOM 1416 CA LEU C 602 104.047 -8.839 33.568 1.00 91.26 C ATOM 1417 CA PRO C 603 101.475 -6.559 31.872 1.00 79.36 C ATOM 1418 CA GLY C 604 102.271 -6.456 28.161 1.00 81.99 C ATOM 1419 CA MET C 605 103.251 -10.065 27.509 1.00 85.94 C ATOM 1420 CA VAL C 606 102.316 -11.779 24.244 1.00 87.85 C ATOM 1421 CA TRP C 607 102.833 -15.461 23.447 1.00 83.52 C ATOM 1422 CA GLN C 608 101.755 -18.438 21.350 1.00 80.37 C ATOM 1423 CA ASP C 609 100.576 -21.775 22.730 1.00 77.73 C ATOM 1424 CA ARG C 610 101.782 -25.324 22.093 1.00 76.01 C ATOM 1425 CA ASP C 611 100.858 -26.710 18.677 1.00 81.31 C ATOM 1426 CA VAL C 612 98.645 -29.785 18.346 1.00 82.31 C ATOM 1427 CA TYR C 613 99.600 -32.920 16.415 1.00 81.67 C ATOM 1428 CA LEU C 614 97.890 -35.599 14.325 1.00 76.04 C ATOM 1429 CA GLN C 615 98.498 -38.205 17.033 1.00 86.21 C ATOM 1430 CA GLY C 616 98.359 -35.587 19.774 1.00 81.56 C ATOM 1431 CA PRO C 617 95.691 -34.922 22.431 1.00 73.40 C ATOM 1432 CA ILE C 618 92.525 -32.930 21.728 1.00 76.93 C ATOM 1433 CA TRP C 619 90.817 -31.648 24.871 1.00 77.81 C ATOM 1434 CA ALA C 620 91.318 -31.666 28.639 1.00 65.70 C ATOM 1435 CA LYS C 621 89.038 -30.950 31.589 1.00 72.66 C ATOM 1436 CA ILE C 622 89.989 -27.679 33.278 1.00 77.50 C ATOM 1437 CA PRO C 623 90.289 -28.404 37.034 1.00 81.27 C ATOM 1438 CA HIS C 624 87.447 -26.816 39.011 1.00 83.57 C ATOM 1439 CA THR C 625 89.092 -24.450 41.492 1.00 86.43 C ATOM 1440 CA ASP C 626 88.926 -20.835 42.655 1.00 83.53 C ATOM 1441 CA GLY C 627 91.125 -19.638 39.811 1.00 88.59 C ATOM 1442 CA HIS C 628 93.477 -20.418 36.943 1.00 78.83 C ATOM 1443 CA PHE C 629 95.507 -18.728 34.210 1.00 80.45 C ATOM 1444 CA HIS C 630 95.193 -19.109 30.437 1.00 70.65 C ATOM 1445 CA PRO C 631 93.697 -22.598 31.024 1.00 70.79 C ATOM 1446 CA SER C 632 95.335 -23.919 27.848 1.00 79.45 C ATOM 1447 CA PRO C 633 96.217 -27.614 28.335 1.00 82.28 C ATOM 1448 CA LEU C 634 100.019 -27.653 28.573 1.00 84.83 C ATOM 1449 CA MET C 635 100.057 -30.827 26.484 1.00 77.66 C ATOM 1450 CA GLY C 636 98.247 -28.816 23.823 1.00 84.85 C ATOM 1451 CA GLY C 637 94.678 -28.783 22.561 1.00 77.51 C ATOM 1452 CA PHE C 638 91.609 -27.187 24.128 1.00 76.78 C ATOM 1453 CA GLY C 639 90.692 -26.508 27.748 1.00 74.03 C ATOM 1454 CA LEU C 640 87.073 -27.360 28.484 1.00 78.47 C ATOM 1455 CA LYS C 641 85.203 -26.658 31.718 1.00 80.87 C ATOM 1456 CA HIS C 642 82.695 -29.210 30.462 1.00 79.93 C ATOM 1457 CA PRO C 643 84.541 -31.588 28.085 1.00 82.78 C ATOM 1458 CA PRO C 644 83.081 -34.683 26.370 1.00 73.14 C ATOM 1459 CA PRO C 645 81.890 -36.792 29.335 1.00 78.56 C ATOM 1460 CA GLN C 646 83.362 -40.201 30.120 1.00 81.23 C ATOM 1461 CA ILE C 647 81.565 -43.118 28.489 1.00 74.71 C ATOM 1462 CA LEU C 648 81.812 -46.192 30.713 1.00 79.72 C ATOM 1463 CA ILE C 649 81.024 -49.750 29.619 1.00 76.03 C ATOM 1464 CA LYS C 650 80.864 -53.042 31.528 1.00 78.82 C ATOM 1465 CA ASN C 651 79.938 -56.684 30.929 1.00 76.74 C ATOM 1466 CA THR C 652 77.075 -57.845 33.143 1.00 76.11 C ATOM 1467 CA PRO C 653 78.230 -60.738 35.370 1.00 76.38 C ATOM 1468 CA VAL C 654 76.472 -64.053 34.754 1.00 84.48 C ATOM 1469 CA PRO C 655 76.715 -66.326 37.835 1.00 92.04 C ATOM 1470 CA ALA C 656 77.409 -70.011 37.178 1.00 89.02 C ATOM 1471 CA ASN C 657 75.340 -72.846 38.645 1.00 93.49 C ATOM 1472 CA PRO C 658 74.644 -72.102 42.346 1.00 88.69 C ATOM 1473 CA PRO C 659 74.434 -74.746 45.127 1.00 90.94 C ATOM 1474 CA ALA C 660 71.271 -76.576 46.201 1.00 86.77 C ATOM 1475 CA GLU C 661 71.045 -74.876 49.593 1.00 82.65 C ATOM 1476 CA PHE C 662 71.376 -71.240 50.683 1.00 89.65 C ATOM 1477 CA SER C 663 74.732 -69.637 51.488 1.00 89.81 C ATOM 1478 CA ALA C 664 74.955 -65.981 52.526 1.00 90.74 C ATOM 1479 CA THR C 665 78.610 -65.999 51.460 1.00 88.69 C ATOM 1480 CA LYS C 666 79.679 -63.629 48.684 1.00 84.92 C ATOM 1481 CA PHE C 667 79.037 -65.298 45.329 1.00 88.04 C ATOM 1482 CA ALA C 668 82.177 -65.943 43.272 1.00 89.71 C ATOM 1483 CA SER C 669 81.267 -68.552 40.646 1.00 86.31 C ATOM 1484 CA PHE C 670 80.783 -66.577 37.432 1.00 92.57 C ATOM 1485 CA ILE C 671 80.613 -67.634 33.786 1.00 86.07 C ATOM 1486 CA THR C 672 83.597 -66.165 31.946 1.00 93.27 C ATOM 1487 CA GLN C 673 82.554 -64.193 28.869 1.00 91.86 C ATOM 1488 CA TYR C 674 83.460 -61.136 26.796 1.00 87.45 C ATOM 1489 CA SER C 675 81.805 -58.786 24.305 1.00 78.26 C ATOM 1490 CA THR C 676 82.537 -57.066 21.002 1.00 85.64 C ATOM 1491 CA GLY C 677 80.889 -54.507 18.738 1.00 73.30 C ATOM 1492 CA GLN C 678 81.286 -51.372 16.648 1.00 74.30 C ATOM 1493 CA VAL C 679 81.261 -47.724 17.693 1.00 71.52 C ATOM 1494 CA SER C 680 80.652 -44.536 15.725 1.00 73.70 C ATOM 1495 CA VAL C 681 81.862 -41.027 16.522 1.00 75.40 C ATOM 1496 CA GLU C 682 80.809 -37.938 14.579 1.00 79.50 C ATOM 1497 CA ILE C 683 82.387 -34.537 15.183 1.00 83.46 C ATOM 1498 CA GLU C 684 81.678 -31.229 13.463 1.00 81.20 C ATOM 1499 CA TRP C 685 84.701 -28.933 13.296 1.00 75.17 C ATOM 1500 CA GLU C 686 84.398 -25.203 12.669 1.00 79.44 C ATOM 1501 CA LEU C 687 87.184 -23.886 10.454 1.00 79.51 C ATOM 1502 CA GLN C 688 88.625 -20.406 10.003 1.00 75.03 C ATOM 1503 CA LYS C 689 89.642 -19.611 6.428 1.00 83.84 C ATOM 1504 CA GLU C 690 92.814 -17.580 5.887 1.00 88.67 C ATOM 1505 CA ASN C 691 92.823 -14.012 4.582 1.00 88.49 C ATOM 1506 CA SER C 692 96.376 -13.032 3.653 1.00 89.01 C ATOM 1507 CA LYS C 693 97.549 -10.729 0.867 1.00 77.71 C ATOM 1508 CA ARG C 694 100.964 -12.376 1.086 1.00 78.99 C ATOM 1509 CA TRP C 695 102.477 -12.320 -2.399 1.00 78.71 C ATOM 1510 CA ASN C 696 105.108 -15.061 -2.175 1.00 77.40 C ATOM 1511 CA PRO C 697 104.120 -18.755 -1.848 1.00 73.62 C ATOM 1512 CA GLU C 698 103.536 -20.419 1.530 1.00 79.24 C ATOM 1513 CA VAL C 699 105.159 -23.375 3.273 1.00 76.27 C ATOM 1514 CA GLN C 700 103.065 -26.518 2.820 1.00 76.35 C ATOM 1515 CA TYR C 701 103.348 -30.021 4.241 1.00 76.13 C ATOM 1516 CA THR C 702 103.993 -32.401 1.354 1.00 83.58 C ATOM 1517 CA SER C 703 105.138 -35.948 0.629 1.00 85.26 C ATOM 1518 CA ASN C 704 108.554 -36.734 -0.834 1.00 93.01 C ATOM 1519 CA TYR C 705 107.756 -37.026 -4.541 1.00 86.04 C ATOM 1520 CA ALA C 706 111.002 -38.985 -4.846 1.00 95.11 C ATOM 1521 CA LYS C 707 111.050 -42.738 -5.453 1.00 94.71 C ATOM 1522 CA SER C 708 110.600 -44.872 -2.327 1.00 90.56 C ATOM 1523 CA ALA C 709 110.002 -48.489 -1.305 1.00 93.32 C ATOM 1524 CA ASN C 710 107.466 -47.524 1.362 1.00 93.73 C ATOM 1525 CA VAL C 711 104.559 -45.102 1.031 1.00 99.95 C ATOM 1526 CA ASP C 712 104.116 -42.830 4.049 1.00 91.44 C ATOM 1527 CA PHE C 713 101.203 -43.653 6.363 1.00 89.37 C ATOM 1528 CA THR C 714 100.376 -47.060 4.892 1.00 89.33 C ATOM 1529 CA VAL C 715 100.935 -50.735 5.673 1.00 89.25 C ATOM 1530 CA ASP C 716 103.932 -53.018 5.192 1.00 93.79 C ATOM 1531 CA ASN C 717 104.047 -56.491 3.646 1.00 95.02 C ATOM 1532 CA ASN C 718 103.142 -57.901 7.064 1.00 94.18 C ATOM 1533 CA GLY C 719 100.133 -55.592 7.254 1.00 92.91 C ATOM 1534 CA LEU C 720 100.855 -52.952 9.885 1.00 88.57 C ATOM 1535 CA TYR C 721 99.899 -49.269 9.881 1.00 81.71 C ATOM 1536 CA THR C 722 102.793 -46.962 10.747 1.00 80.40 C ATOM 1537 CA GLU C 723 102.866 -43.183 11.132 1.00 83.92 C ATOM 1538 CA PRO C 724 106.183 -41.899 9.674 1.00 73.94 C ATOM 1539 CA ARG C 725 106.326 -38.765 11.849 1.00 85.97 C ATOM 1540 CA PRO C 726 104.246 -36.298 13.906 1.00 91.36 C ATOM 1541 CA ILE C 727 102.645 -33.362 12.084 1.00 89.01 C ATOM 1542 CA GLY C 728 102.098 -29.847 13.407 1.00 89.34 C ATOM 1543 CA THR C 729 99.498 -27.391 12.128 1.00 77.47 C ATOM 1544 CA ARG C 730 101.510 -24.210 11.636 1.00 79.43 C ATOM 1545 CA TYR C 731 102.448 -23.780 7.972 1.00 80.45 C ATOM 1546 CA LEU C 732 100.451 -20.780 6.744 1.00 82.27 C ATOM 1547 CA THR C 733 101.569 -17.270 7.683 1.00 83.94 C ATOM 1548 CA ARG C 734 100.011 -14.138 9.170 1.00 81.35 C ATOM 1549 CA PRO C 735 101.368 -10.682 10.091 1.00 78.01 C ATOM 1550 CA LEU C 736 101.977 -10.287 13.831 1.00 83.10 C TER 1551 LEU C 736 ATOM 1552 CA VAL D 221 45.365 -38.629 -71.790 1.00 90.90 C ATOM 1553 CA GLY D 222 45.146 -35.403 -73.779 1.00 79.13 C ATOM 1554 CA ASN D 223 46.130 -33.141 -70.902 1.00 82.43 C ATOM 1555 CA ALA D 224 49.636 -32.065 -69.883 1.00 78.29 C ATOM 1556 CA SER D 225 50.837 -33.690 -66.667 1.00 73.62 C ATOM 1557 CA GLY D 226 53.188 -30.830 -65.803 1.00 79.52 C ATOM 1558 CA ASN D 227 55.021 -27.716 -66.977 1.00 80.20 C ATOM 1559 CA TRP D 228 58.643 -26.886 -67.783 1.00 83.13 C ATOM 1560 CA HIS D 229 59.991 -25.476 -64.518 1.00 86.21 C ATOM 1561 CA CYS D 230 63.642 -24.488 -64.943 1.00 78.97 C ATOM 1562 CA ASP D 231 65.182 -21.336 -63.476 1.00 78.75 C ATOM 1563 CA SER D 232 67.208 -19.827 -60.629 1.00 80.39 C ATOM 1564 CA THR D 233 66.234 -17.359 -57.902 1.00 82.16 C ATOM 1565 CA TRP D 234 68.621 -15.391 -55.695 1.00 86.67 C ATOM 1566 CA LEU D 235 67.241 -14.448 -52.280 1.00 84.79 C ATOM 1567 CA GLY D 236 69.763 -12.809 -49.963 1.00 83.57 C ATOM 1568 CA ASP D 237 71.112 -15.720 -47.931 1.00 89.76 C ATOM 1569 CA ARG D 238 69.443 -18.404 -50.050 1.00 84.21 C ATOM 1570 CA VAL D 239 69.305 -19.542 -53.671 1.00 79.99 C ATOM 1571 CA ILE D 240 66.813 -21.847 -55.382 1.00 82.04 C ATOM 1572 CA THR D 241 67.731 -23.844 -58.486 1.00 78.81 C ATOM 1573 CA THR D 242 65.184 -25.736 -60.576 1.00 83.55 C ATOM 1574 CA SER D 243 66.185 -27.970 -63.488 1.00 80.46 C ATOM 1575 CA THR D 244 64.111 -29.866 -66.045 1.00 82.48 C ATOM 1576 CA ARG D 245 65.333 -32.413 -68.595 1.00 76.23 C ATOM 1577 CA THR D 246 63.791 -34.824 -71.094 1.00 78.68 C ATOM 1578 CA TRP D 247 64.586 -38.472 -70.365 1.00 83.13 C ATOM 1579 CA ALA D 248 64.276 -41.775 -72.220 1.00 83.61 C ATOM 1580 CA LEU D 249 64.060 -45.271 -70.736 1.00 85.07 C ATOM 1581 CA PRO D 250 64.445 -48.533 -72.722 1.00 90.61 C ATOM 1582 CA THR D 251 63.671 -52.039 -71.460 1.00 83.01 C ATOM 1583 CA TYR D 252 66.713 -53.509 -69.706 1.00 86.28 C ATOM 1584 CA ASN D 253 67.752 -57.170 -69.601 1.00 81.82 C ATOM 1585 CA ASN D 254 64.452 -57.990 -71.296 1.00 87.94 C ATOM 1586 CA HIS D 255 62.561 -57.752 -67.996 1.00 85.87 C ATOM 1587 CA LEU D 256 65.086 -60.066 -66.342 1.00 77.77 C ATOM 1588 CA TYR D 257 67.446 -60.149 -63.373 1.00 90.81 C ATOM 1589 CA LYS D 258 70.876 -61.575 -64.195 1.00 92.59 C ATOM 1590 CA GLN D 259 73.778 -62.874 -62.119 1.00 89.72 C ATOM 1591 CA ILE D 260 77.046 -61.175 -63.066 1.00 88.40 C ATOM 1592 CA SER D 261 80.667 -61.755 -62.057 1.00101.57 C ATOM 1593 CA SER D 262 84.292 -61.687 -63.196 1.00 99.77 C ATOM 1594 CA ALA D 263 84.133 -65.441 -63.764 1.00104.55 C ATOM 1595 CA SER D 264 85.808 -66.527 -67.007 1.00100.89 C ATOM 1596 CA THR D 265 87.288 -63.146 -67.935 1.00107.80 C ATOM 1597 CA GLY D 266 90.553 -61.206 -67.804 1.00102.12 C ATOM 1598 CA ALA D 267 90.671 -62.506 -64.234 1.00104.05 C ATOM 1599 CA SER D 268 93.043 -60.492 -62.035 1.00100.75 C ATOM 1600 CA ASN D 269 92.454 -61.175 -58.338 1.00110.74 C ATOM 1601 CA ASP D 270 92.214 -57.410 -57.844 1.00100.54 C ATOM 1602 CA ASN D 271 89.287 -56.896 -60.221 1.00 96.93 C ATOM 1603 CA HIS D 272 86.962 -59.755 -59.267 1.00 96.89 C ATOM 1604 CA TYR D 273 83.318 -58.910 -58.595 1.00 97.36 C ATOM 1605 CA PHE D 274 79.954 -60.548 -57.933 1.00 93.03 C ATOM 1606 CA GLY D 275 76.569 -58.860 -58.261 1.00 86.71 C ATOM 1607 CA TYR D 276 73.325 -58.717 -60.222 1.00 81.87 C ATOM 1608 CA SER D 277 71.757 -56.779 -63.096 1.00 87.14 C ATOM 1609 CA THR D 278 68.245 -55.382 -62.671 1.00 85.83 C ATOM 1610 CA PRO D 279 65.728 -54.398 -65.384 1.00 80.31 C ATOM 1611 CA TRP D 280 65.391 -51.107 -63.496 1.00 81.56 C ATOM 1612 CA GLY D 281 66.713 -47.645 -64.300 1.00 79.80 C ATOM 1613 CA TYR D 282 67.481 -44.783 -61.923 1.00 82.97 C ATOM 1614 CA PHE D 283 67.492 -40.983 -61.820 1.00 78.55 C ATOM 1615 CA ASP D 284 70.717 -39.293 -60.739 1.00 84.31 C ATOM 1616 CA PHE D 285 71.722 -35.645 -60.428 1.00 86.89 C ATOM 1617 CA ASN D 286 74.717 -35.908 -58.107 1.00 75.54 C ATOM 1618 CA ARG D 287 76.575 -33.467 -60.364 1.00 79.60 C ATOM 1619 CA PHE D 288 76.631 -29.733 -59.613 1.00 83.31 C ATOM 1620 CA HIS D 289 76.209 -28.632 -63.227 1.00 82.96 C ATOM 1621 CA CYS D 290 72.845 -30.412 -63.129 1.00 86.48 C ATOM 1622 CA HIS D 291 71.478 -27.505 -61.091 1.00 83.03 C ATOM 1623 CA PHE D 292 73.707 -24.427 -61.242 1.00 81.87 C ATOM 1624 CA SER D 293 74.432 -22.661 -64.515 1.00 81.62 C ATOM 1625 CA PRO D 294 77.947 -21.425 -65.361 1.00 82.71 C ATOM 1626 CA ARG D 295 76.852 -17.868 -64.551 1.00 83.75 C ATOM 1627 CA ASP D 296 75.103 -18.995 -61.366 1.00 82.97 C ATOM 1628 CA TRP D 297 78.167 -21.011 -60.393 1.00 80.27 C ATOM 1629 CA GLN D 298 80.129 -17.784 -60.836 1.00 83.85 C ATOM 1630 CA ARG D 299 77.831 -15.662 -58.669 1.00 81.17 C ATOM 1631 CA LEU D 300 78.058 -18.274 -55.926 1.00 78.37 C ATOM 1632 CA ILE D 301 81.856 -18.374 -56.064 1.00 78.62 C ATOM 1633 CA ASN D 302 82.774 -14.688 -56.215 1.00 85.18 C ATOM 1634 CA ASN D 303 80.433 -13.664 -53.394 1.00 79.04 C ATOM 1635 CA ASN D 304 80.037 -16.506 -50.887 1.00 79.14 C ATOM 1636 CA TRP D 305 82.342 -17.997 -48.250 1.00 83.55 C ATOM 1637 CA GLY D 306 80.236 -21.159 -48.205 1.00 81.00 C ATOM 1638 CA PHE D 307 77.014 -22.946 -49.112 1.00 77.15 C ATOM 1639 CA ARG D 308 74.977 -26.080 -48.419 1.00 72.84 C ATOM 1640 CA PRO D 309 71.935 -28.082 -49.586 1.00 78.95 C ATOM 1641 CA LYS D 310 68.627 -27.608 -47.746 1.00 79.80 C ATOM 1642 CA ARG D 311 65.421 -28.866 -49.357 1.00 81.22 C ATOM 1643 CA LEU D 312 64.611 -31.017 -52.381 1.00 83.28 C ATOM 1644 CA ASN D 313 61.598 -31.316 -54.678 1.00 78.89 C ATOM 1645 CA PHE D 314 61.455 -34.055 -57.308 1.00 73.73 C ATOM 1646 CA LYS D 315 58.838 -34.162 -60.064 1.00 78.66 C ATOM 1647 CA LEU D 316 58.102 -36.791 -62.713 1.00 70.58 C ATOM 1648 CA PHE D 317 55.536 -35.932 -65.379 1.00 73.46 C ATOM 1649 CA ASN D 318 54.407 -36.184 -69.007 1.00 76.24 C ATOM 1650 CA ILE D 319 54.841 -39.954 -69.175 1.00 74.54 C ATOM 1651 CA GLN D 320 55.032 -41.107 -72.790 1.00 81.76 C ATOM 1652 CA VAL D 321 55.162 -44.876 -73.282 1.00 85.50 C ATOM 1653 CA LYS D 322 56.017 -45.710 -76.893 1.00 95.73 C ATOM 1654 CA GLU D 323 55.587 -49.135 -78.491 1.00 99.13 C ATOM 1655 CA VAL D 324 57.950 -50.227 -81.269 1.00105.25 C ATOM 1656 CA THR D 325 57.781 -52.954 -83.924 1.00117.01 C ATOM 1657 CA THR D 326 60.021 -53.843 -86.870 1.00126.44 C ATOM 1658 CA ASN D 327 59.662 -55.992 -89.994 1.00134.01 C ATOM 1659 CA ASP D 328 61.579 -56.425 -93.256 1.00141.57 C ATOM 1660 CA GLY D 329 63.502 -53.202 -92.668 1.00133.32 C ATOM 1661 CA VAL D 330 60.320 -51.323 -91.808 1.00134.43 C ATOM 1662 CA THR D 331 60.463 -49.825 -88.314 1.00122.80 C ATOM 1663 CA THR D 332 57.322 -48.120 -87.017 1.00108.57 C ATOM 1664 CA ILE D 333 56.751 -46.666 -83.545 1.00103.57 C ATOM 1665 CA ALA D 334 53.313 -46.307 -81.954 1.00104.34 C ATOM 1666 CA ASN D 335 51.669 -45.159 -78.723 1.00 90.08 C ATOM 1667 CA ASN D 336 50.663 -47.718 -76.110 1.00 92.08 C ATOM 1668 CA LEU D 337 48.198 -45.477 -74.277 1.00 77.33 C ATOM 1669 CA THR D 338 47.156 -48.272 -71.918 1.00 75.01 C ATOM 1670 CA SER D 339 50.687 -48.848 -70.615 1.00 81.42 C ATOM 1671 CA THR D 340 52.328 -48.081 -67.276 1.00 78.83 C ATOM 1672 CA VAL D 341 55.795 -47.316 -65.941 1.00 80.52 C ATOM 1673 CA GLN D 342 56.678 -48.163 -62.342 1.00 84.55 C ATOM 1674 CA VAL D 343 58.468 -45.768 -59.987 1.00 78.89 C ATOM 1675 CA PHE D 344 59.492 -45.851 -56.329 1.00 76.42 C ATOM 1676 CA SER D 345 61.940 -44.207 -53.932 1.00 77.58 C ATOM 1677 CA ASP D 346 64.244 -46.174 -51.646 1.00 87.01 C ATOM 1678 CA SER D 347 63.637 -43.742 -48.793 1.00 85.89 C ATOM 1679 CA GLU D 348 64.688 -46.352 -46.240 1.00 83.46 C ATOM 1680 CA TYR D 349 68.075 -47.041 -47.825 1.00 82.96 C ATOM 1681 CA GLN D 350 67.272 -50.747 -48.009 1.00 81.53 C ATOM 1682 CA LEU D 351 68.817 -51.075 -51.469 1.00 81.78 C ATOM 1683 CA PRO D 352 72.541 -50.767 -52.344 1.00 78.62 C ATOM 1684 CA TYR D 353 73.364 -47.070 -52.779 1.00 80.28 C ATOM 1685 CA VAL D 354 75.261 -46.508 -56.035 1.00 78.89 C ATOM 1686 CA LEU D 355 75.242 -42.707 -56.252 1.00 87.91 C ATOM 1687 CA GLY D 356 78.403 -42.344 -54.179 1.00 89.85 C ATOM 1688 CA SER D 357 80.432 -43.521 -57.163 1.00 90.19 C ATOM 1689 CA ALA D 358 80.898 -40.754 -59.736 1.00 86.49 C ATOM 1690 CA HIS D 359 79.053 -42.509 -62.567 1.00 86.39 C ATOM 1691 CA GLN D 360 77.612 -41.122 -65.796 1.00 92.44 C ATOM 1692 CA GLY D 361 73.972 -40.814 -66.816 1.00 91.43 C ATOM 1693 CA CYS D 362 73.090 -37.770 -64.740 1.00 85.56 C ATOM 1694 CA LEU D 363 70.993 -34.858 -65.960 1.00 85.75 C ATOM 1695 CA PRO D 364 72.710 -33.115 -68.910 1.00 76.40 C ATOM 1696 CA PRO D 365 74.375 -29.817 -67.901 1.00 85.32 C ATOM 1697 CA PHE D 366 72.668 -28.332 -70.965 1.00 80.80 C ATOM 1698 CA PRO D 367 68.859 -28.017 -70.600 1.00 78.39 C ATOM 1699 CA ALA D 368 68.073 -28.681 -74.274 1.00 82.42 C ATOM 1700 CA ASP D 369 69.970 -31.986 -74.176 1.00 80.02 C ATOM 1701 CA VAL D 370 68.189 -35.334 -73.881 1.00 74.24 C ATOM 1702 CA PHE D 371 69.552 -38.235 -71.832 1.00 81.38 C ATOM 1703 CA MET D 372 68.922 -41.910 -71.092 1.00 76.86 C ATOM 1704 CA ILE D 373 68.193 -43.414 -67.686 1.00 82.96 C ATOM 1705 CA PRO D 374 71.189 -45.408 -66.380 1.00 80.51 C ATOM 1706 CA GLN D 375 70.598 -49.086 -65.583 1.00 82.61 C ATOM 1707 CA TYR D 376 70.704 -50.156 -61.937 1.00 77.06 C ATOM 1708 CA GLY D 377 73.268 -52.740 -60.861 1.00 81.86 C ATOM 1709 CA TYR D 378 74.628 -53.678 -57.446 1.00 81.86 C ATOM 1710 CA LEU D 379 77.398 -55.814 -55.948 1.00 85.22 C ATOM 1711 CA THR D 380 77.733 -58.051 -52.887 1.00 88.12 C ATOM 1712 CA LEU D 381 80.248 -60.071 -50.863 1.00 85.38 C ATOM 1713 CA ASN D 382 82.472 -61.657 -53.505 1.00 97.54 C ATOM 1714 CA ASN D 383 85.297 -64.174 -53.158 1.00100.22 C ATOM 1715 CA GLY D 384 87.186 -64.062 -56.447 1.00 91.08 C ATOM 1716 CA SER D 385 84.398 -64.295 -59.012 1.00104.24 C ATOM 1717 CA GLN D 386 82.646 -66.498 -56.454 1.00 98.53 C ATOM 1718 CA ALA D 387 80.116 -65.332 -53.859 1.00 90.35 C ATOM 1719 CA VAL D 388 79.696 -66.485 -50.264 1.00 90.50 C ATOM 1720 CA GLY D 389 76.696 -67.486 -48.161 1.00 86.16 C ATOM 1721 CA ARG D 390 76.322 -64.104 -46.491 1.00 83.39 C ATOM 1722 CA SER D 391 75.851 -62.412 -49.868 1.00 86.38 C ATOM 1723 CA SER D 392 72.634 -60.502 -50.573 1.00 84.13 C ATOM 1724 CA PHE D 393 70.346 -60.666 -53.608 1.00 83.04 C ATOM 1725 CA TYR D 394 67.727 -57.918 -53.788 1.00 75.51 C ATOM 1726 CA CYS D 395 64.558 -57.867 -55.888 1.00 79.62 C ATOM 1727 CA LEU D 396 63.240 -54.405 -56.746 1.00 85.01 C ATOM 1728 CA GLU D 397 59.893 -55.993 -57.597 1.00 84.10 C ATOM 1729 CA TYR D 398 59.481 -56.743 -53.893 1.00 82.50 C ATOM 1730 CA PHE D 399 59.068 -53.008 -53.301 1.00 82.48 C ATOM 1731 CA PRO D 400 55.725 -51.175 -53.379 1.00 82.72 C ATOM 1732 CA SER D 401 55.865 -48.965 -56.478 1.00 79.44 C ATOM 1733 CA GLN D 402 53.532 -46.427 -58.083 1.00 81.82 C ATOM 1734 CA MET D 403 52.388 -47.339 -61.595 1.00 79.18 C ATOM 1735 CA LEU D 404 51.846 -44.424 -63.979 1.00 81.57 C ATOM 1736 CA ARG D 405 50.008 -44.139 -67.292 1.00 73.58 C ATOM 1737 CA THR D 406 50.350 -41.368 -69.872 1.00 74.82 C ATOM 1738 CA GLY D 407 48.175 -39.050 -67.784 1.00 78.60 C ATOM 1739 CA ASN D 408 49.813 -39.703 -64.420 1.00 70.20 C ATOM 1740 CA ASN D 409 52.757 -38.202 -62.535 1.00 71.00 C ATOM 1741 CA PHE D 410 55.046 -38.633 -59.525 1.00 69.94 C ATOM 1742 CA THR D 411 56.189 -36.116 -56.915 1.00 75.54 C ATOM 1743 CA PHE D 412 58.592 -36.380 -53.980 1.00 70.26 C ATOM 1744 CA SER D 413 60.094 -34.082 -51.344 1.00 73.93 C ATOM 1745 CA TYR D 414 63.324 -34.488 -49.377 1.00 70.98 C ATOM 1746 CA THR D 415 65.079 -32.579 -46.596 1.00 73.94 C ATOM 1747 CA PHE D 416 68.878 -32.529 -46.413 1.00 74.09 C ATOM 1748 CA GLU D 417 70.353 -33.178 -42.976 1.00 77.04 C ATOM 1749 CA ASP D 418 72.453 -30.574 -41.160 1.00 89.79 C ATOM 1750 CA VAL D 419 75.968 -30.424 -42.620 1.00 84.82 C ATOM 1751 CA PRO D 420 78.856 -27.896 -42.514 1.00 80.57 C ATOM 1752 CA PHE D 421 79.198 -25.299 -45.282 1.00 80.35 C ATOM 1753 CA HIS D 422 81.615 -26.026 -48.115 1.00 85.09 C ATOM 1754 CA SER D 423 84.846 -24.024 -48.060 1.00 85.71 C ATOM 1755 CA SER D 424 84.396 -21.515 -50.875 1.00 77.61 C ATOM 1756 CA TYR D 425 87.252 -19.466 -49.470 1.00 79.96 C ATOM 1757 CA ALA D 426 91.048 -19.407 -49.575 1.00 87.76 C ATOM 1758 CA HIS D 427 93.169 -18.670 -46.509 1.00 82.81 C ATOM 1759 CA SER D 428 95.167 -15.435 -46.424 1.00 87.00 C ATOM 1760 CA GLN D 429 97.714 -16.935 -44.030 1.00 78.63 C ATOM 1761 CA SER D 430 99.813 -20.103 -43.890 1.00 88.91 C ATOM 1762 CA LEU D 431 99.615 -22.227 -40.737 1.00 85.02 C ATOM 1763 CA ASP D 432 103.352 -21.709 -40.217 1.00 90.83 C ATOM 1764 CA ARG D 433 103.034 -17.939 -40.628 1.00 91.05 C ATOM 1765 CA LEU D 434 100.608 -16.547 -38.038 1.00 80.80 C ATOM 1766 CA MET D 435 102.880 -14.859 -35.492 1.00 83.16 C ATOM 1767 CA ASN D 436 103.646 -11.141 -35.344 1.00 77.72 C ATOM 1768 CA PRO D 437 106.663 -10.278 -37.546 1.00 88.28 C ATOM 1769 CA LEU D 438 107.581 -7.430 -35.178 1.00 84.97 C ATOM 1770 CA ILE D 439 107.664 -9.051 -31.741 1.00 86.78 C ATOM 1771 CA ASP D 440 109.921 -11.719 -30.247 1.00 90.44 C ATOM 1772 CA GLN D 441 108.714 -14.628 -28.122 1.00 83.37 C ATOM 1773 CA TYR D 442 109.183 -15.097 -24.382 1.00 85.53 C ATOM 1774 CA LEU D 443 110.005 -18.729 -25.147 1.00 86.70 C ATOM 1775 CA TYR D 444 113.470 -20.166 -25.765 1.00 93.70 C ATOM 1776 CA TYR D 445 114.854 -23.176 -27.629 1.00100.64 C ATOM 1777 CA LEU D 446 118.140 -25.007 -28.201 1.00101.06 C ATOM 1778 CA ASN D 447 119.912 -22.697 -30.649 1.00104.96 C ATOM 1779 CA ARG D 448 123.368 -24.246 -31.029 1.00109.34 C ATOM 1780 CA THR D 449 124.806 -27.486 -29.660 1.00111.68 C ATOM 1781 CA GLN D 450 128.207 -27.184 -31.336 1.00117.32 C ATOM 1782 CA ASN D 451 129.420 -23.922 -29.792 1.00126.34 C ATOM 1783 CA GLN D 452 131.767 -21.939 -32.017 1.00142.77 C ATOM 1784 CA SER D 453 134.772 -20.209 -30.451 1.00146.37 C ATOM 1785 CA GLY D 454 137.825 -21.174 -32.489 1.00141.25 C ATOM 1786 CA SER D 455 138.231 -24.724 -31.217 1.00142.49 C ATOM 1787 CA ALA D 456 136.366 -26.083 -34.241 1.00144.46 C ATOM 1788 CA GLN D 457 134.175 -28.188 -31.949 1.00134.28 C ATOM 1789 CA ASN D 458 133.462 -27.800 -28.235 1.00123.61 C ATOM 1790 CA LYS D 459 129.996 -29.199 -27.477 1.00122.09 C ATOM 1791 CA ASP D 460 128.210 -26.841 -25.068 1.00120.93 C ATOM 1792 CA LEU D 461 124.517 -25.911 -24.998 1.00105.76 C ATOM 1793 CA LEU D 462 123.096 -22.542 -26.068 1.00 99.38 C ATOM 1794 CA PHE D 463 119.520 -21.260 -26.317 1.00 99.93 C ATOM 1795 CA SER D 464 117.762 -18.367 -28.055 1.00107.82 C ATOM 1796 CA ARG D 465 114.240 -16.922 -28.157 1.00 94.55 C ATOM 1797 CA GLY D 466 112.061 -16.760 -31.264 1.00 87.44 C ATOM 1798 CA SER D 467 112.216 -13.734 -33.542 1.00 90.27 C ATOM 1799 CA PRO D 468 111.094 -12.500 -36.985 1.00 88.08 C ATOM 1800 CA ALA D 469 114.691 -13.331 -37.923 1.00 88.54 C ATOM 1801 CA GLY D 470 114.032 -17.054 -37.546 1.00 94.71 C ATOM 1802 CA MET D 471 110.367 -17.951 -37.945 1.00 92.55 C ATOM 1803 CA SER D 472 110.940 -21.590 -38.904 1.00 95.31 C ATOM 1804 CA VAL D 473 112.246 -22.240 -35.390 1.00 97.14 C ATOM 1805 CA GLN D 474 109.530 -20.476 -33.389 1.00 90.98 C ATOM 1806 CA PRO D 475 107.143 -22.539 -31.224 1.00 92.25 C ATOM 1807 CA LYS D 476 103.796 -22.916 -33.004 1.00 87.53 C ATOM 1808 CA ASN D 477 100.449 -24.145 -31.673 1.00 88.68 C ATOM 1809 CA TRP D 478 99.096 -26.373 -34.442 1.00 79.91 C ATOM 1810 CA LEU D 479 100.178 -28.838 -37.131 1.00 80.78 C ATOM 1811 CA PRO D 480 99.334 -29.261 -40.842 1.00 90.03 C ATOM 1812 CA GLY D 481 96.729 -31.823 -41.892 1.00 91.33 C ATOM 1813 CA PRO D 482 97.271 -35.587 -42.343 1.00 93.24 C ATOM 1814 CA CYS D 483 99.410 -36.902 -45.204 1.00 97.00 C ATOM 1815 CA TYR D 484 99.597 -39.974 -47.433 1.00 93.04 C ATOM 1816 CA ARG D 485 102.413 -39.348 -49.905 1.00 95.25 C ATOM 1817 CA GLN D 486 101.929 -40.211 -53.573 1.00 94.16 C ATOM 1818 CA GLN D 487 104.302 -40.365 -56.536 1.00 98.65 C ATOM 1819 CA ARG D 488 104.882 -37.256 -58.653 1.00 94.79 C ATOM 1820 CA VAL D 489 104.166 -36.952 -62.379 1.00 94.34 C ATOM 1821 CA SER D 490 105.163 -34.244 -64.856 1.00 99.74 C ATOM 1822 CA LYS D 491 102.799 -33.133 -67.626 1.00101.65 C ATOM 1823 CA THR D 492 105.774 -33.075 -69.994 1.00106.19 C ATOM 1824 CA LYS D 493 106.500 -36.717 -70.821 1.00107.93 C ATOM 1825 CA THR D 494 110.054 -35.698 -71.724 1.00114.36 C ATOM 1826 CA ASP D 495 110.519 -34.937 -68.024 1.00109.10 C ATOM 1827 CA ASN D 496 109.023 -38.221 -66.822 1.00108.73 C ATOM 1828 CA ASN D 497 110.894 -41.348 -65.764 1.00105.05 C ATOM 1829 CA ASN D 498 110.604 -44.330 -68.114 1.00108.37 C ATOM 1830 CA SER D 499 108.661 -47.583 -67.591 1.00114.23 C ATOM 1831 CA ASN D 500 104.993 -48.117 -66.716 1.00110.20 C ATOM 1832 CA PHE D 501 104.792 -47.332 -62.998 1.00110.61 C ATOM 1833 CA THR D 502 101.096 -46.485 -63.299 1.00 97.80 C ATOM 1834 CA TRP D 503 100.270 -49.554 -61.212 1.00104.88 C ATOM 1835 CA THR D 504 103.513 -50.870 -59.723 1.00106.18 C ATOM 1836 CA GLY D 505 104.350 -47.343 -58.595 1.00 99.22 C ATOM 1837 CA ALA D 506 101.002 -45.875 -57.556 1.00105.86 C ATOM 1838 CA SER D 507 99.835 -45.770 -53.938 1.00 96.52 C ATOM 1839 CA LYS D 508 97.103 -48.226 -52.958 1.00 94.44 C ATOM 1840 CA TYR D 509 95.542 -49.967 -49.955 1.00 93.88 C ATOM 1841 CA ASN D 510 95.164 -53.699 -49.303 1.00 92.30 C ATOM 1842 CA LEU D 511 91.651 -54.896 -48.458 1.00 92.17 C ATOM 1843 CA ASN D 512 91.148 -58.633 -47.916 1.00 95.69 C ATOM 1844 CA GLY D 513 93.781 -59.675 -50.446 1.00 98.96 C ATOM 1845 CA ARG D 514 92.554 -57.625 -53.395 1.00 95.39 C ATOM 1846 CA GLU D 515 94.229 -54.217 -53.189 1.00 95.45 C ATOM 1847 CA SER D 516 92.747 -51.096 -54.787 1.00 97.93 C ATOM 1848 CA ILE D 517 94.441 -47.922 -56.021 1.00 97.15 C ATOM 1849 CA ILE D 518 93.905 -44.671 -54.131 1.00 85.26 C ATOM 1850 CA ASN D 519 92.191 -41.873 -56.045 1.00 87.21 C ATOM 1851 CA PRO D 520 91.986 -38.421 -54.460 1.00 92.03 C ATOM 1852 CA GLY D 521 92.987 -39.586 -50.989 1.00 79.21 C ATOM 1853 CA THR D 522 94.077 -37.407 -48.085 1.00 83.88 C ATOM 1854 CA ALA D 523 93.318 -33.782 -48.957 1.00 80.21 C ATOM 1855 CA MET D 524 96.824 -32.723 -49.999 1.00 94.45 C ATOM 1856 CA ALA D 525 98.073 -29.898 -52.223 1.00 88.22 C ATOM 1857 CA SER D 526 98.730 -30.776 -55.866 1.00 90.05 C ATOM 1858 CA HIS D 527 101.866 -28.761 -56.615 1.00 90.46 C ATOM 1859 CA LYS D 528 104.136 -26.422 -54.660 1.00 92.99 C ATOM 1860 CA ASP D 529 105.517 -22.972 -55.483 1.00106.08 C ATOM 1861 CA ASP D 530 105.766 -22.302 -59.222 1.00105.46 C ATOM 1862 CA LYS D 531 106.081 -25.947 -60.263 1.00 95.04 C ATOM 1863 CA ASP D 532 102.500 -25.953 -61.559 1.00 98.91 C ATOM 1864 CA LYS D 533 103.447 -28.657 -64.070 1.00 97.30 C ATOM 1865 CA PHE D 534 103.491 -31.507 -61.548 1.00 98.30 C ATOM 1866 CA PHE D 535 100.562 -33.486 -60.140 1.00 90.43 C ATOM 1867 CA PRO D 536 99.894 -36.626 -58.052 1.00 88.96 C ATOM 1868 CA MET D 537 99.663 -39.858 -60.052 1.00 90.22 C ATOM 1869 CA SER D 538 96.248 -40.482 -58.499 1.00 90.11 C ATOM 1870 CA GLY D 539 95.561 -37.607 -56.119 1.00 91.69 C ATOM 1871 CA VAL D 540 93.605 -35.193 -58.305 1.00 89.96 C ATOM 1872 CA MET D 541 90.197 -35.002 -59.973 1.00 97.27 C ATOM 1873 CA ILE D 542 90.320 -35.505 -63.743 1.00 96.07 C ATOM 1874 CA PHE D 543 87.266 -34.788 -65.894 1.00 95.90 C ATOM 1875 CA GLY D 544 86.611 -35.782 -69.503 1.00 88.84 C ATOM 1876 CA LYS D 545 86.367 -33.433 -72.471 1.00 91.22 C ATOM 1877 CA GLU D 546 83.202 -34.110 -74.477 1.00 87.59 C ATOM 1878 CA SER D 547 85.024 -35.810 -77.359 1.00 93.99 C ATOM 1879 CA ALA D 548 87.601 -37.592 -75.190 1.00 92.22 C ATOM 1880 CA GLY D 549 87.996 -41.350 -75.614 1.00 97.25 C ATOM 1881 CA ALA D 550 87.606 -44.155 -73.084 1.00 89.98 C ATOM 1882 CA SER D 551 91.005 -45.878 -72.997 1.00105.69 C ATOM 1883 CA ASN D 552 93.544 -43.959 -75.085 1.00107.02 C ATOM 1884 CA THR D 553 93.235 -40.167 -74.854 1.00102.93 C ATOM 1885 CA ALA D 554 96.128 -37.790 -74.180 1.00100.59 C ATOM 1886 CA LEU D 555 96.501 -34.637 -72.076 1.00 95.10 C ATOM 1887 CA ASP D 556 94.777 -32.440 -74.656 1.00108.56 C ATOM 1888 CA ASN D 557 91.591 -34.465 -74.130 1.00100.94 C ATOM 1889 CA VAL D 558 91.383 -34.292 -70.336 1.00 96.56 C ATOM 1890 CA MET D 559 91.059 -31.675 -67.607 1.00 93.90 C ATOM 1891 CA ILE D 560 93.088 -31.994 -64.409 1.00 87.84 C ATOM 1892 CA THR D 561 92.005 -30.060 -61.321 1.00 90.95 C ATOM 1893 CA ASP D 562 94.595 -28.066 -59.375 1.00 83.83 C ATOM 1894 CA GLU D 563 94.166 -28.230 -55.597 1.00 88.16 C ATOM 1895 CA GLU D 564 96.327 -25.216 -54.757 1.00 89.49 C ATOM 1896 CA GLU D 565 94.452 -23.006 -52.279 1.00 99.05 C ATOM 1897 CA ILE D 566 95.211 -25.692 -49.688 1.00 92.38 C ATOM 1898 CA LYS D 567 98.988 -25.302 -49.460 1.00 93.14 C ATOM 1899 CA ALA D 568 98.419 -23.085 -46.420 1.00 85.61 C ATOM 1900 CA THR D 569 97.080 -25.864 -44.191 1.00 83.46 C ATOM 1901 CA ASN D 570 97.617 -29.187 -45.964 1.00 86.91 C ATOM 1902 CA PRO D 571 100.951 -30.729 -47.052 1.00 91.20 C ATOM 1903 CA VAL D 572 102.002 -31.532 -50.620 1.00 97.12 C ATOM 1904 CA ALA D 573 100.809 -34.900 -51.952 1.00 96.04 C ATOM 1905 CA THR D 574 104.158 -35.656 -53.606 1.00 89.78 C ATOM 1906 CA GLU D 575 106.675 -34.468 -51.009 1.00 99.61 C ATOM 1907 CA ARG D 576 107.236 -35.706 -47.456 1.00 96.68 C ATOM 1908 CA PHE D 577 105.244 -34.755 -44.360 1.00 90.14 C ATOM 1909 CA GLY D 578 108.348 -34.092 -42.280 1.00 97.66 C ATOM 1910 CA THR D 579 111.275 -35.686 -40.456 1.00 92.87 C ATOM 1911 CA VAL D 580 111.438 -37.761 -37.270 1.00 98.27 C ATOM 1912 CA ALA D 581 114.230 -38.965 -34.978 1.00 84.65 C ATOM 1913 CA VAL D 582 115.018 -42.688 -35.069 1.00 89.24 C ATOM 1914 CA ASN D 583 117.588 -43.079 -32.277 1.00 90.23 C ATOM 1915 CA LEU D 584 119.513 -41.532 -29.381 1.00103.30 C ATOM 1916 CA GLN D 585 122.868 -39.720 -29.326 1.00109.62 C ATOM 1917 CA SER D 586 124.594 -41.367 -26.357 1.00125.91 C ATOM 1918 CA SER D 587 128.069 -41.433 -27.925 1.00124.14 C ATOM 1919 CA SER D 588 126.244 -42.654 -31.035 1.00116.81 C ATOM 1920 CA THR D 589 126.578 -40.907 -34.394 1.00122.53 C ATOM 1921 CA ASP D 590 123.345 -38.913 -34.290 1.00109.30 C ATOM 1922 CA PRO D 591 120.887 -38.003 -35.523 1.00111.78 C ATOM 1923 CA ALA D 592 118.596 -40.329 -37.470 1.00105.08 C ATOM 1924 CA THR D 593 116.049 -37.905 -38.930 1.00100.23 C ATOM 1925 CA GLY D 594 113.917 -40.042 -41.239 1.00 91.02 C ATOM 1926 CA ASP D 595 111.406 -38.821 -43.814 1.00101.40 C ATOM 1927 CA VAL D 596 107.683 -39.272 -43.164 1.00 99.69 C ATOM 1928 CA HIS D 597 105.490 -40.447 -46.040 1.00 92.39 C ATOM 1929 CA VAL D 598 102.373 -41.240 -44.017 1.00 93.11 C ATOM 1930 CA MET D 599 100.952 -39.490 -40.952 1.00 99.98 C ATOM 1931 CA GLY D 600 97.335 -39.025 -39.878 1.00 94.16 C ATOM 1932 CA ALA D 601 95.871 -37.838 -36.571 1.00 81.67 C ATOM 1933 CA LEU D 602 97.904 -36.121 -33.849 1.00 92.49 C ATOM 1934 CA PRO D 603 96.090 -33.686 -31.509 1.00 83.63 C ATOM 1935 CA GLY D 604 96.457 -30.189 -32.942 1.00 85.69 C ATOM 1936 CA MET D 605 96.074 -30.866 -36.660 1.00 83.64 C ATOM 1937 CA VAL D 606 94.247 -28.400 -38.907 1.00 85.12 C ATOM 1938 CA TRP D 607 93.395 -28.956 -42.570 1.00 80.31 C ATOM 1939 CA GLN D 608 91.143 -28.017 -45.482 1.00 84.33 C ATOM 1940 CA ASP D 609 89.059 -30.458 -47.513 1.00 82.51 C ATOM 1941 CA ARG D 610 88.905 -31.133 -51.250 1.00 78.00 C ATOM 1942 CA ASP D 611 87.194 -28.407 -53.274 1.00 85.61 C ATOM 1943 CA VAL D 612 84.050 -29.138 -55.279 1.00 80.38 C ATOM 1944 CA TYR D 613 83.666 -28.444 -58.995 1.00 82.37 C ATOM 1945 CA LEU D 614 80.926 -27.404 -61.420 1.00 78.95 C ATOM 1946 CA GLN D 615 80.903 -30.862 -63.007 1.00 85.80 C ATOM 1947 CA GLY D 616 81.975 -32.505 -59.759 1.00 83.19 C ATOM 1948 CA PRO D 617 80.004 -34.713 -57.334 1.00 75.92 C ATOM 1949 CA ILE D 618 77.641 -33.302 -54.702 1.00 80.80 C ATOM 1950 CA TRP D 619 76.834 -35.764 -51.925 1.00 75.23 C ATOM 1951 CA ALA D 620 77.715 -39.308 -50.864 1.00 66.66 C ATOM 1952 CA LYS D 621 76.152 -41.784 -48.439 1.00 73.13 C ATOM 1953 CA ILE D 622 78.330 -42.234 -45.362 1.00 80.00 C ATOM 1954 CA PRO D 623 78.783 -46.008 -44.852 1.00 81.80 C ATOM 1955 CA HIS D 624 76.890 -47.250 -41.791 1.00 84.12 C ATOM 1956 CA THR D 625 79.504 -48.765 -39.483 1.00 85.37 C ATOM 1957 CA ASP D 626 80.710 -48.585 -35.881 1.00 82.49 C ATOM 1958 CA GLY D 627 82.852 -45.540 -36.572 1.00 85.58 C ATOM 1959 CA HIS D 628 84.468 -43.168 -39.048 1.00 85.90 C ATOM 1960 CA PHE D 629 86.635 -40.049 -39.213 1.00 80.13 C ATOM 1961 CA HIS D 630 85.788 -36.644 -40.693 1.00 75.99 C ATOM 1962 CA PRO D 631 83.273 -38.397 -43.007 1.00 74.70 C ATOM 1963 CA SER D 632 84.003 -35.917 -45.802 1.00 76.84 C ATOM 1964 CA PRO D 633 83.627 -37.682 -49.181 1.00 82.36 C ATOM 1965 CA LEU D 634 87.195 -37.983 -50.492 1.00 84.55 C ATOM 1966 CA MET D 635 85.915 -37.146 -53.974 1.00 75.70 C ATOM 1967 CA GLY D 636 84.621 -33.917 -52.456 1.00 83.02 C ATOM 1968 CA GLY D 637 81.158 -32.658 -51.572 1.00 79.87 C ATOM 1969 CA PHE D 638 78.999 -33.516 -48.568 1.00 80.45 C ATOM 1970 CA GLY D 639 78.779 -36.653 -46.437 1.00 74.43 C ATOM 1971 CA LEU D 640 75.188 -37.579 -45.644 1.00 79.29 C ATOM 1972 CA LYS D 641 74.044 -40.331 -43.285 1.00 80.13 C ATOM 1973 CA HIS D 642 70.695 -39.999 -45.032 1.00 84.15 C ATOM 1974 CA PRO D 643 71.347 -38.646 -48.560 1.00 81.62 C ATOM 1975 CA PRO D 644 68.746 -38.104 -51.319 1.00 76.11 C ATOM 1976 CA PRO D 645 67.238 -41.597 -51.738 1.00 82.89 C ATOM 1977 CA GLN D 646 67.541 -43.555 -54.974 1.00 81.64 C ATOM 1978 CA ILE D 647 64.686 -43.026 -57.422 1.00 75.28 C ATOM 1979 CA LEU D 648 64.122 -46.192 -59.455 1.00 75.62 C ATOM 1980 CA ILE D 649 62.053 -46.402 -62.639 1.00 74.67 C ATOM 1981 CA LYS D 650 60.994 -49.342 -64.818 1.00 78.20 C ATOM 1982 CA ASN D 651 58.822 -50.041 -67.861 1.00 78.36 C ATOM 1983 CA THR D 652 56.001 -52.477 -67.115 1.00 75.08 C ATOM 1984 CA PRO D 653 56.340 -55.597 -69.306 1.00 83.18 C ATOM 1985 CA VAL D 654 53.503 -56.153 -71.776 1.00 81.10 C ATOM 1986 CA PRO D 655 53.307 -59.840 -72.821 1.00 93.95 C ATOM 1987 CA ALA D 656 52.630 -60.533 -76.502 1.00 87.99 C ATOM 1988 CA ASN D 657 49.889 -62.868 -77.747 1.00 90.88 C ATOM 1989 CA PRO D 658 49.907 -66.059 -75.614 1.00 91.30 C ATOM 1990 CA PRO D 659 49.115 -69.584 -76.921 1.00 91.06 C ATOM 1991 CA ALA D 660 45.657 -71.176 -77.028 1.00 81.70 C ATOM 1992 CA GLU D 661 46.402 -73.752 -74.331 1.00 88.64 C ATOM 1993 CA PHE D 662 48.071 -73.504 -70.912 1.00 91.88 C ATOM 1994 CA SER D 663 51.840 -73.753 -70.442 1.00 90.46 C ATOM 1995 CA ALA D 664 53.401 -73.439 -66.985 1.00 87.95 C ATOM 1996 CA THR D 665 56.690 -72.517 -68.665 1.00 93.95 C ATOM 1997 CA LYS D 666 58.193 -69.104 -67.909 1.00 92.63 C ATOM 1998 CA PHE D 667 56.652 -66.537 -70.253 1.00 89.60 C ATOM 1999 CA ALA D 668 59.134 -64.892 -72.623 1.00 96.20 C ATOM 2000 CA SER D 669 57.107 -63.329 -75.447 1.00 88.97 C ATOM 2001 CA PHE D 670 56.971 -59.618 -74.624 1.00 86.97 C ATOM 2002 CA ILE D 671 56.050 -56.577 -76.703 1.00 89.26 C ATOM 2003 CA THR D 672 59.134 -54.389 -77.101 1.00 94.81 C ATOM 2004 CA GLN D 673 58.492 -50.797 -76.037 1.00 95.13 C ATOM 2005 CA TYR D 674 60.147 -47.799 -74.383 1.00 85.22 C ATOM 2006 CA SER D 675 59.125 -44.613 -72.574 1.00 83.39 C ATOM 2007 CA THR D 676 60.030 -40.930 -72.434 1.00 83.39 C ATOM 2008 CA GLY D 677 59.103 -37.887 -70.369 1.00 78.02 C ATOM 2009 CA GLN D 678 60.309 -34.834 -68.474 1.00 79.33 C ATOM 2010 CA VAL D 679 61.642 -34.531 -64.934 1.00 75.94 C ATOM 2011 CA SER D 680 61.941 -31.557 -62.592 1.00 78.85 C ATOM 2012 CA VAL D 681 64.355 -31.089 -59.697 1.00 77.48 C ATOM 2013 CA GLU D 682 64.205 -28.170 -57.274 1.00 83.98 C ATOM 2014 CA ILE D 683 66.906 -27.567 -54.671 1.00 82.82 C ATOM 2015 CA GLU D 684 67.177 -24.781 -52.109 1.00 86.12 C ATOM 2016 CA TRP D 685 70.763 -23.871 -51.244 1.00 76.06 C ATOM 2017 CA GLU D 686 71.677 -21.974 -48.087 1.00 79.48 C ATOM 2018 CA LEU D 687 74.478 -19.481 -48.672 1.00 81.18 C ATOM 2019 CA GLN D 688 76.957 -17.863 -46.297 1.00 85.30 C ATOM 2020 CA LYS D 689 77.788 -14.252 -47.164 1.00 87.12 C ATOM 2021 CA GLU D 690 81.384 -13.088 -46.707 1.00 89.40 C ATOM 2022 CA ASN D 691 82.458 -10.616 -44.029 1.00 90.30 C ATOM 2023 CA SER D 692 86.006 -9.458 -44.748 1.00 88.62 C ATOM 2024 CA LYS D 693 87.575 -6.059 -44.092 1.00 83.27 C ATOM 2025 CA ARG D 694 90.228 -6.904 -46.678 1.00 83.16 C ATOM 2026 CA TRP D 695 91.276 -3.647 -48.330 1.00 76.99 C ATOM 2027 CA ASN D 696 92.826 -4.864 -51.587 1.00 80.45 C ATOM 2028 CA PRO D 697 90.683 -6.453 -54.348 1.00 74.05 C ATOM 2029 CA GLU D 698 89.949 -10.187 -54.465 1.00 80.72 C ATOM 2030 CA VAL D 699 90.653 -12.883 -57.045 1.00 71.46 C ATOM 2031 CA GLN D 700 87.578 -13.529 -59.194 1.00 83.84 C ATOM 2032 CA TYR D 701 86.806 -16.096 -61.874 1.00 81.48 C ATOM 2033 CA THR D 702 86.280 -14.242 -65.142 1.00 90.59 C ATOM 2034 CA SER D 703 86.058 -14.829 -68.890 1.00 84.60 C ATOM 2035 CA ASN D 704 88.826 -13.791 -71.279 1.00 97.21 C ATOM 2036 CA TYR D 705 87.569 -10.412 -72.486 1.00 88.29 C ATOM 2037 CA ALA D 706 89.903 -10.871 -75.454 1.00 91.67 C ATOM 2038 CA LYS D 707 88.602 -11.617 -78.949 1.00 91.24 C ATOM 2039 CA SER D 708 87.802 -15.285 -79.606 1.00 93.33 C ATOM 2040 CA ALA D 709 86.127 -17.502 -82.211 1.00 92.48 C ATOM 2041 CA ASN D 710 84.381 -19.617 -79.570 1.00 94.97 C ATOM 2042 CA VAL D 711 82.454 -18.404 -76.530 1.00 96.60 C ATOM 2043 CA ASP D 712 83.148 -20.428 -73.383 1.00 91.79 C ATOM 2044 CA PHE D 713 80.404 -22.835 -72.291 1.00 93.66 C ATOM 2045 CA THR D 714 78.303 -22.642 -75.453 1.00 87.95 C ATOM 2046 CA VAL D 715 77.666 -24.674 -78.601 1.00 90.34 C ATOM 2047 CA ASP D 716 79.636 -25.074 -81.823 1.00 95.17 C ATOM 2048 CA ASN D 717 78.391 -24.845 -85.411 1.00 92.28 C ATOM 2049 CA ASN D 718 77.446 -28.528 -85.179 1.00 94.42 C ATOM 2050 CA GLY D 719 75.449 -27.842 -82.023 1.00 94.42 C ATOM 2051 CA LEU D 720 77.303 -29.391 -79.099 1.00 87.84 C ATOM 2052 CA TYR D 721 77.663 -28.079 -75.548 1.00 89.02 C ATOM 2053 CA THR D 722 81.247 -28.125 -74.279 1.00 82.75 C ATOM 2054 CA GLU D 723 82.644 -27.162 -70.879 1.00 88.30 C ATOM 2055 CA PRO D 724 86.014 -25.402 -71.428 1.00 79.21 C ATOM 2056 CA ARG D 725 87.458 -26.344 -68.026 1.00 85.47 C ATOM 2057 CA PRO D 726 86.581 -27.360 -64.440 1.00 91.48 C ATOM 2058 CA ILE D 727 85.884 -24.598 -61.912 1.00 85.57 C ATOM 2059 CA GLY D 728 86.715 -24.593 -58.208 1.00 86.38 C ATOM 2060 CA THR D 729 84.973 -22.492 -55.562 1.00 87.93 C ATOM 2061 CA ARG D 730 87.879 -20.945 -53.671 1.00 82.14 C ATOM 2062 CA TYR D 731 88.496 -17.381 -54.856 1.00 85.01 C ATOM 2063 CA LEU D 732 87.515 -15.140 -51.937 1.00 83.08 C ATOM 2064 CA THR D 733 89.859 -14.811 -48.961 1.00 83.36 C ATOM 2065 CA ARG D 734 89.637 -15.073 -45.175 1.00 82.47 C ATOM 2066 CA PRO D 735 92.176 -14.744 -42.335 1.00 77.68 C ATOM 2067 CA LEU D 736 93.294 -18.115 -40.970 1.00 84.08 C TER 2068 LEU D 736 ATOM 2069 CA VAL E 221 66.188 -64.524 11.558 1.00 91.32 C ATOM 2070 CA GLY E 222 63.791 -67.295 10.559 1.00 74.18 C ATOM 2071 CA ASN E 223 62.345 -65.452 7.577 1.00 81.90 C ATOM 2072 CA ALA E 224 63.600 -65.504 3.986 1.00 79.17 C ATOM 2073 CA SER E 225 65.250 -62.247 2.923 1.00 69.79 C ATOM 2074 CA GLY E 226 64.439 -62.736 -0.758 1.00 73.49 C ATOM 2075 CA ASN E 227 63.308 -65.108 -3.501 1.00 84.15 C ATOM 2076 CA TRP E 228 65.026 -66.813 -6.434 1.00 78.81 C ATOM 2077 CA HIS E 229 64.426 -64.436 -9.341 1.00 85.39 C ATOM 2078 CA CYS E 230 66.004 -65.833 -12.508 1.00 80.51 C ATOM 2079 CA ASP E 231 64.375 -65.680 -15.942 1.00 78.47 C ATOM 2080 CA SER E 232 64.169 -63.855 -19.277 1.00 81.08 C ATOM 2081 CA THR E 233 61.358 -61.838 -20.851 1.00 83.20 C ATOM 2082 CA TRP E 234 61.091 -60.823 -24.505 1.00 84.82 C ATOM 2083 CA LEU E 235 59.119 -57.632 -25.138 1.00 80.05 C ATOM 2084 CA GLY E 236 59.187 -56.443 -28.742 1.00 87.73 C ATOM 2085 CA ASP E 237 62.049 -53.947 -28.792 1.00 82.24 C ATOM 2086 CA ARG E 238 63.300 -54.815 -25.309 1.00 84.10 C ATOM 2087 CA VAL E 239 64.494 -57.844 -23.348 1.00 77.52 C ATOM 2088 CA ILE E 240 64.897 -58.281 -19.595 1.00 80.17 C ATOM 2089 CA THR E 241 67.350 -60.782 -18.120 1.00 77.64 C ATOM 2090 CA THR E 242 67.448 -61.679 -14.428 1.00 81.53 C ATOM 2091 CA SER E 243 70.119 -63.949 -12.944 1.00 81.47 C ATOM 2092 CA THR E 244 70.567 -65.380 -9.451 1.00 81.84 C ATOM 2093 CA ARG E 245 73.577 -67.258 -8.080 1.00 83.18 C ATOM 2094 CA THR E 246 74.736 -68.587 -4.715 1.00 76.37 C ATOM 2095 CA TRP E 247 77.967 -66.994 -3.500 1.00 81.45 C ATOM 2096 CA ALA E 248 80.528 -67.702 -0.781 1.00 83.61 C ATOM 2097 CA LEU E 249 82.924 -65.246 0.864 1.00 82.72 C ATOM 2098 CA PRO E 250 85.899 -66.224 3.082 1.00 89.85 C ATOM 2099 CA THR E 251 87.979 -63.865 5.228 1.00 88.99 C ATOM 2100 CA TYR E 252 90.828 -62.388 3.180 1.00 86.08 C ATOM 2101 CA ASN E 253 94.288 -61.418 4.432 1.00 84.39 C ATOM 2102 CA ASN E 254 93.039 -62.115 7.955 1.00 87.34 C ATOM 2103 CA HIS E 255 91.301 -58.730 8.140 1.00 84.33 C ATOM 2104 CA LEU E 256 94.489 -57.001 6.990 1.00 81.62 C ATOM 2105 CA TYR E 257 95.706 -54.656 4.266 1.00 86.94 C ATOM 2106 CA LYS E 258 99.047 -55.674 2.764 1.00 90.37 C ATOM 2107 CA GLN E 259 101.639 -53.921 0.611 1.00 86.43 C ATOM 2108 CA ILE E 260 102.484 -55.944 -2.494 1.00 91.13 C ATOM 2109 CA SER E 261 105.088 -55.539 -5.235 1.00 97.84 C ATOM 2110 CA SER E 262 107.438 -57.329 -7.625 1.00104.62 C ATOM 2111 CA ALA E 263 110.294 -56.733 -5.190 1.00100.62 C ATOM 2112 CA SER E 264 112.540 -59.774 -4.755 1.00105.46 C ATOM 2113 CA THR E 265 110.967 -61.925 -7.472 1.00107.70 C ATOM 2114 CA GLY E 266 111.503 -63.011 -11.071 1.00105.37 C ATOM 2115 CA ALA E 267 112.184 -59.312 -11.620 1.00107.19 C ATOM 2116 CA SER E 268 111.878 -58.308 -15.284 1.00 96.66 C ATOM 2117 CA ASN E 269 111.627 -54.535 -15.693 1.00109.29 C ATOM 2118 CA ASP E 270 108.516 -55.125 -17.803 1.00 99.23 C ATOM 2119 CA ASN E 271 106.544 -56.928 -15.094 1.00 92.81 C ATOM 2120 CA HIS E 272 107.190 -54.746 -12.045 1.00 95.20 C ATOM 2121 CA TYR E 273 104.180 -53.653 -9.998 1.00 94.13 C ATOM 2122 CA PHE E 274 103.256 -51.897 -6.755 1.00 94.84 C ATOM 2123 CA GLY E 275 99.867 -52.025 -5.049 1.00 83.26 C ATOM 2124 CA TYR E 276 97.935 -53.272 -2.033 1.00 79.06 C ATOM 2125 CA SER E 277 95.782 -56.228 -0.983 1.00 85.77 C ATOM 2126 CA THR E 278 92.455 -55.551 0.733 1.00 86.00 C ATOM 2127 CA PRO E 279 90.414 -57.887 2.981 1.00 86.79 C ATOM 2128 CA TRP E 280 87.458 -57.023 0.739 1.00 83.61 C ATOM 2129 CA GLY E 281 85.708 -59.051 -1.947 1.00 81.27 C ATOM 2130 CA TYR E 282 83.722 -57.812 -4.937 1.00 84.83 C ATOM 2131 CA PHE E 283 80.787 -58.832 -7.127 1.00 78.27 C ATOM 2132 CA ASP E 284 81.394 -58.948 -10.878 1.00 82.57 C ATOM 2133 CA PHE E 285 79.170 -59.923 -13.802 1.00 86.99 C ATOM 2134 CA ASN E 286 81.002 -58.261 -16.688 1.00 77.17 C ATOM 2135 CA ARG E 287 80.531 -61.448 -18.713 1.00 74.92 C ATOM 2136 CA PHE E 288 77.600 -61.846 -21.113 1.00 83.61 C ATOM 2137 CA HIS E 289 76.887 -65.472 -20.214 1.00 77.47 C ATOM 2138 CA CYS E 290 76.141 -64.201 -16.703 1.00 86.01 C ATOM 2139 CA HIS E 291 72.823 -62.880 -18.003 1.00 84.26 C ATOM 2140 CA PHE E 292 71.866 -64.359 -21.373 1.00 79.10 C ATOM 2141 CA SER E 293 71.318 -68.081 -21.819 1.00 84.10 C ATOM 2142 CA PRO E 294 72.662 -69.920 -24.887 1.00 77.54 C ATOM 2143 CA ARG E 295 69.139 -69.992 -26.344 1.00 76.81 C ATOM 2144 CA ASP E 296 68.560 -66.337 -25.454 1.00 84.12 C ATOM 2145 CA TRP E 297 71.931 -65.439 -26.948 1.00 83.88 C ATOM 2146 CA GLN E 298 70.725 -67.180 -30.105 1.00 79.56 C ATOM 2147 CA ARG E 299 67.404 -65.324 -30.294 1.00 78.74 C ATOM 2148 CA LEU E 300 69.258 -62.039 -29.909 1.00 79.00 C ATOM 2149 CA ILE E 301 71.734 -62.885 -32.668 1.00 80.82 C ATOM 2150 CA ASN E 302 69.485 -64.283 -35.395 1.00 79.02 C ATOM 2151 CA ASN E 303 66.917 -61.483 -35.150 1.00 82.81 C ATOM 2152 CA ASN E 304 68.578 -58.224 -34.082 1.00 82.82 C ATOM 2153 CA TRP E 305 70.879 -55.767 -35.861 1.00 84.03 C ATOM 2154 CA GLY E 306 71.995 -54.389 -32.503 1.00 79.67 C ATOM 2155 CA PHE E 307 71.453 -54.087 -28.759 1.00 77.14 C ATOM 2156 CA ARG E 308 72.514 -52.116 -25.681 1.00 73.70 C ATOM 2157 CA PRO E 309 72.277 -52.033 -21.865 1.00 73.15 C ATOM 2158 CA LYS E 310 69.630 -49.804 -20.258 1.00 77.98 C ATOM 2159 CA ARG E 311 68.769 -50.313 -16.591 1.00 79.60 C ATOM 2160 CA LEU E 312 70.255 -52.353 -13.753 1.00 80.19 C ATOM 2161 CA ASN E 313 68.850 -53.830 -10.544 1.00 74.21 C ATOM 2162 CA PHE E 314 71.161 -55.457 -8.005 1.00 73.44 C ATOM 2163 CA LYS E 315 69.908 -57.495 -5.048 1.00 80.06 C ATOM 2164 CA LEU E 316 71.767 -59.061 -2.123 1.00 67.41 C ATOM 2165 CA PHE E 317 69.788 -61.307 0.219 1.00 73.70 C ATOM 2166 CA ASN E 318 69.670 -64.405 2.428 1.00 75.73 C ATOM 2167 CA ILE E 319 72.870 -63.541 4.285 1.00 72.86 C ATOM 2168 CA GLN E 320 74.278 -66.625 6.003 1.00 79.67 C ATOM 2169 CA VAL E 321 77.317 -66.007 8.199 1.00 86.92 C ATOM 2170 CA LYS E 322 78.895 -69.305 9.238 1.00 92.90 C ATOM 2171 CA GLU E 323 81.443 -69.715 12.032 1.00100.37 C ATOM 2172 CA VAL E 324 84.076 -72.456 11.799 1.00103.39 C ATOM 2173 CA THR E 325 86.368 -74.105 14.357 1.00108.33 C ATOM 2174 CA THR E 326 88.781 -77.040 14.161 1.00130.46 C ATOM 2175 CA ASN E 327 90.555 -79.268 16.690 1.00136.28 C ATOM 2176 CA ASP E 328 92.450 -82.568 16.580 1.00142.89 C ATOM 2177 CA GLY E 329 91.107 -83.339 13.112 1.00136.83 C ATOM 2178 CA VAL E 330 87.568 -82.463 14.159 1.00135.68 C ATOM 2179 CA THR E 331 86.119 -79.657 12.034 1.00116.48 C ATOM 2180 CA THR E 332 82.687 -78.332 13.004 1.00105.58 C ATOM 2181 CA ILE E 333 80.828 -75.397 11.452 1.00101.15 C ATOM 2182 CA ALA E 334 78.210 -73.344 13.302 1.00 95.80 C ATOM 2183 CA ASN E 335 75.946 -70.329 12.814 1.00 88.11 C ATOM 2184 CA ASN E 336 76.998 -66.938 14.148 1.00 89.17 C ATOM 2185 CA LEU E 337 73.524 -65.396 14.122 1.00 77.17 C ATOM 2186 CA THR E 338 74.761 -62.164 15.701 1.00 77.54 C ATOM 2187 CA SER E 339 77.275 -61.471 12.931 1.00 82.17 C ATOM 2188 CA THR E 340 77.343 -58.894 10.139 1.00 77.38 C ATOM 2189 CA VAL E 341 78.780 -58.548 6.645 1.00 77.92 C ATOM 2190 CA GLN E 342 79.584 -55.098 5.257 1.00 78.92 C ATOM 2191 CA VAL E 343 78.608 -53.947 1.764 1.00 76.32 C ATOM 2192 CA PHE E 344 78.914 -50.698 -0.181 1.00 77.84 C ATOM 2193 CA SER E 345 78.915 -49.418 -3.759 1.00 79.68 C ATOM 2194 CA ASP E 346 81.626 -47.155 -5.151 1.00 89.49 C ATOM 2195 CA SER E 347 79.054 -45.078 -7.027 1.00 84.90 C ATOM 2196 CA GLU E 348 81.448 -42.125 -7.190 1.00 89.16 C ATOM 2197 CA TYR E 349 84.276 -44.073 -8.824 1.00 80.64 C ATOM 2198 CA GLN E 350 86.651 -42.998 -6.061 1.00 82.37 C ATOM 2199 CA LEU E 351 88.263 -46.441 -5.884 1.00 80.53 C ATOM 2200 CA PRO E 352 90.448 -48.079 -8.573 1.00 76.73 C ATOM 2201 CA TYR E 353 88.166 -49.735 -11.137 1.00 76.85 C ATOM 2202 CA VAL E 354 89.283 -53.315 -11.794 1.00 80.67 C ATOM 2203 CA LEU E 355 86.364 -54.627 -13.859 1.00 83.40 C ATOM 2204 CA GLY E 356 87.832 -53.413 -17.144 1.00 89.08 C ATOM 2205 CA SER E 357 90.345 -56.254 -17.009 1.00 88.83 C ATOM 2206 CA ALA E 358 88.791 -59.566 -18.064 1.00 86.23 C ATOM 2207 CA HIS E 359 89.294 -61.343 -14.734 1.00 83.89 C ATOM 2208 CA GLN E 360 87.678 -64.487 -13.350 1.00 89.05 C ATOM 2209 CA GLY E 361 85.274 -64.822 -10.436 1.00 88.57 C ATOM 2210 CA CYS E 362 82.145 -63.596 -12.185 1.00 84.20 C ATOM 2211 CA LEU E 363 78.715 -65.185 -11.845 1.00 81.86 C ATOM 2212 CA PRO E 364 78.776 -68.789 -13.139 1.00 72.43 C ATOM 2213 CA PRO E 365 77.165 -69.137 -16.597 1.00 84.50 C ATOM 2214 CA PHE E 366 75.291 -72.105 -15.121 1.00 84.44 C ATOM 2215 CA PRO E 367 72.618 -71.114 -12.551 1.00 78.78 C ATOM 2216 CA ALA E 368 73.041 -74.204 -10.355 1.00 81.16 C ATOM 2217 CA ASP E 369 76.765 -73.511 -9.952 1.00 80.97 C ATOM 2218 CA VAL E 370 78.197 -71.906 -6.813 1.00 73.10 C ATOM 2219 CA PHE E 371 81.067 -69.408 -6.882 1.00 77.51 C ATOM 2220 CA MET E 372 83.420 -67.513 -4.582 1.00 74.58 C ATOM 2221 CA ILE E 373 83.745 -63.743 -4.319 1.00 79.34 C ATOM 2222 CA PRO E 374 87.021 -62.523 -5.889 1.00 82.27 C ATOM 2223 CA GLN E 375 89.395 -60.586 -3.629 1.00 87.02 C ATOM 2224 CA TYR E 376 89.885 -56.880 -4.323 1.00 80.10 C ATOM 2225 CA GLY E 377 93.372 -55.617 -5.155 1.00 77.56 C ATOM 2226 CA TYR E 378 94.569 -52.411 -6.797 1.00 81.48 C ATOM 2227 CA LEU E 379 97.785 -50.925 -8.178 1.00 84.00 C ATOM 2228 CA THR E 380 99.382 -47.469 -8.186 1.00 85.31 C ATOM 2229 CA LEU E 381 102.293 -45.474 -9.615 1.00 85.14 C ATOM 2230 CA ASN E 382 105.203 -47.915 -9.509 1.00 98.76 C ATOM 2231 CA ASN E 383 108.877 -47.406 -10.328 1.00103.05 C ATOM 2232 CA GLY E 384 110.335 -50.889 -10.722 1.00 89.56 C ATOM 2233 CA SER E 385 109.048 -52.673 -7.628 1.00104.02 C ATOM 2234 CA GLN E 386 109.366 -49.292 -5.916 1.00 94.01 C ATOM 2235 CA ALA E 387 106.599 -46.709 -5.537 1.00 89.92 C ATOM 2236 CA VAL E 388 106.826 -42.926 -5.774 1.00 90.83 C ATOM 2237 CA GLY E 389 105.482 -40.080 -3.651 1.00 92.06 C ATOM 2238 CA ARG E 390 102.453 -39.433 -5.836 1.00 81.76 C ATOM 2239 CA SER E 391 101.228 -43.000 -5.311 1.00 90.81 C ATOM 2240 CA SER E 392 97.822 -43.590 -3.725 1.00 83.15 C ATOM 2241 CA PHE E 393 96.846 -45.934 -0.897 1.00 79.38 C ATOM 2242 CA TYR E 394 93.106 -46.394 -0.415 1.00 81.96 C ATOM 2243 CA CYS E 395 91.304 -47.754 2.644 1.00 84.26 C ATOM 2244 CA LEU E 396 87.904 -49.315 1.969 1.00 91.09 C ATOM 2245 CA GLU E 397 87.122 -48.992 5.677 1.00 85.92 C ATOM 2246 CA TYR E 398 87.036 -45.227 5.168 1.00 89.12 C ATOM 2247 CA PHE E 399 83.832 -45.685 3.172 1.00 80.97 C ATOM 2248 CA PRO E 400 80.332 -45.646 4.685 1.00 78.77 C ATOM 2249 CA SER E 401 79.055 -49.218 4.363 1.00 79.10 C ATOM 2250 CA GLN E 402 75.813 -51.010 5.224 1.00 79.99 C ATOM 2251 CA MET E 403 76.183 -53.802 7.776 1.00 77.30 C ATOM 2252 CA LEU E 404 73.859 -56.783 7.332 1.00 81.98 C ATOM 2253 CA ARG E 405 72.853 -59.602 9.667 1.00 71.45 C ATOM 2254 CA THR E 406 71.216 -62.899 8.705 1.00 76.26 C ATOM 2255 CA GLY E 407 67.837 -61.200 8.335 1.00 76.93 C ATOM 2256 CA ASN E 408 69.002 -58.182 6.345 1.00 70.81 C ATOM 2257 CA ASN E 409 69.476 -57.429 2.646 1.00 73.86 C ATOM 2258 CA PHE E 410 70.913 -54.934 0.158 1.00 69.05 C ATOM 2259 CA THR E 411 69.402 -53.452 -2.998 1.00 74.44 C ATOM 2260 CA PHE E 412 70.793 -51.098 -5.643 1.00 70.87 C ATOM 2261 CA SER E 413 69.672 -49.597 -8.959 1.00 71.22 C ATOM 2262 CA TYR E 414 71.790 -48.267 -11.825 1.00 68.71 C ATOM 2263 CA THR E 415 71.109 -46.574 -15.158 1.00 69.58 C ATOM 2264 CA PHE E 416 73.437 -47.155 -18.108 1.00 77.67 C ATOM 2265 CA GLU E 417 74.480 -44.034 -20.003 1.00 79.36 C ATOM 2266 CA ASP E 418 73.593 -43.512 -23.668 1.00 91.50 C ATOM 2267 CA VAL E 419 75.846 -45.616 -25.912 1.00 85.74 C ATOM 2268 CA PRO E 420 75.695 -46.820 -29.553 1.00 78.84 C ATOM 2269 CA PHE E 421 74.217 -50.235 -30.356 1.00 83.12 C ATOM 2270 CA HIS E 422 76.607 -53.149 -30.821 1.00 87.73 C ATOM 2271 CA SER E 423 77.081 -54.319 -34.406 1.00 81.71 C ATOM 2272 CA SER E 424 75.172 -57.596 -34.540 1.00 83.33 C ATOM 2273 CA TYR E 425 75.236 -57.442 -38.324 1.00 82.93 C ATOM 2274 CA ALA E 426 77.581 -58.299 -41.183 1.00 84.89 C ATOM 2275 CA HIS E 427 78.000 -56.061 -44.226 1.00 86.39 C ATOM 2276 CA SER E 428 76.750 -57.314 -47.591 1.00 87.36 C ATOM 2277 CA GLN E 429 79.242 -55.133 -49.463 1.00 84.18 C ATOM 2278 CA SER E 430 82.985 -54.488 -49.302 1.00 87.08 C ATOM 2279 CA LEU E 431 84.151 -50.877 -49.004 1.00 84.08 C ATOM 2280 CA ASP E 432 86.037 -51.272 -52.289 1.00 91.56 C ATOM 2281 CA ARG E 433 82.977 -52.702 -54.044 1.00 85.02 C ATOM 2282 CA LEU E 434 80.097 -50.211 -53.869 1.00 79.36 C ATOM 2283 CA MET E 435 79.941 -48.767 -57.387 1.00 81.75 C ATOM 2284 CA ASN E 436 77.541 -49.869 -60.120 1.00 82.47 C ATOM 2285 CA PRO E 437 79.010 -52.774 -62.145 1.00 89.64 C ATOM 2286 CA LEU E 438 77.133 -51.570 -65.239 1.00 87.67 C ATOM 2287 CA ILE E 439 78.046 -47.891 -65.536 1.00 81.36 C ATOM 2288 CA ASP E 440 81.350 -46.150 -66.232 1.00 90.84 C ATOM 2289 CA GLN E 441 82.609 -43.077 -64.384 1.00 80.11 C ATOM 2290 CA TYR E 442 82.854 -39.532 -65.724 1.00 91.49 C ATOM 2291 CA LEU E 443 86.253 -39.347 -64.033 1.00 84.86 C ATOM 2292 CA TYR E 444 89.604 -40.175 -65.623 1.00 95.59 C ATOM 2293 CA TYR E 445 92.998 -41.313 -64.341 1.00105.25 C ATOM 2294 CA LEU E 446 96.533 -41.953 -65.589 1.00 99.40 C ATOM 2295 CA ASN E 447 96.135 -45.266 -67.414 1.00103.75 C ATOM 2296 CA ARG E 448 99.538 -45.842 -69.015 1.00109.39 C ATOM 2297 CA THR E 449 102.788 -43.891 -68.726 1.00110.30 C ATOM 2298 CA GLN E 450 104.875 -46.216 -70.899 1.00121.59 C ATOM 2299 CA ASN E 451 102.948 -45.965 -74.174 1.00128.63 C ATOM 2300 CA GLN E 452 103.136 -49.087 -76.321 1.00142.93 C ATOM 2301 CA SER E 453 103.515 -48.717 -80.089 1.00150.52 C ATOM 2302 CA GLY E 454 106.398 -50.940 -81.165 1.00143.96 C ATOM 2303 CA SER E 455 109.248 -48.791 -79.887 1.00145.98 C ATOM 2304 CA ALA E 456 109.461 -50.856 -76.698 1.00143.30 C ATOM 2305 CA GLN E 457 109.457 -47.664 -74.625 1.00134.83 C ATOM 2306 CA ASN E 458 108.296 -44.164 -75.551 1.00130.03 C ATOM 2307 CA LYS E 459 107.123 -42.364 -72.397 1.00121.89 C ATOM 2308 CA ASP E 460 103.917 -40.450 -73.190 1.00123.90 C ATOM 2309 CA LEU E 461 100.875 -39.937 -70.957 1.00106.90 C ATOM 2310 CA LEU E 462 97.507 -41.646 -71.432 1.00101.73 C ATOM 2311 CA PHE E 463 94.303 -41.558 -69.380 1.00101.79 C ATOM 2312 CA SER E 464 91.161 -43.688 -69.111 1.00102.02 C ATOM 2313 CA ARG E 465 87.852 -43.519 -67.237 1.00100.47 C ATOM 2314 CA GLY E 466 86.691 -46.043 -64.642 1.00 89.52 C ATOM 2315 CA SER E 467 84.715 -49.099 -65.716 1.00 90.32 C ATOM 2316 CA PRO E 468 83.440 -52.463 -64.416 1.00 91.91 C ATOM 2317 CA ALA E 469 86.445 -53.794 -66.343 1.00 91.36 C ATOM 2318 CA GLY E 470 88.859 -52.223 -63.867 1.00 90.91 C ATOM 2319 CA MET E 471 87.294 -51.621 -60.464 1.00 89.16 C ATOM 2320 CA SER E 472 90.563 -51.565 -58.517 1.00 95.93 C ATOM 2321 CA VAL E 473 91.495 -48.340 -60.308 1.00 97.23 C ATOM 2322 CA GLN E 474 88.209 -46.451 -59.925 1.00 93.25 C ATOM 2323 CA PRO E 475 88.064 -43.353 -57.685 1.00 87.85 C ATOM 2324 CA LYS E 476 86.452 -44.255 -54.354 1.00 90.39 C ATOM 2325 CA ASN E 477 85.152 -41.997 -51.583 1.00 87.08 C ATOM 2326 CA TRP E 478 86.330 -43.670 -48.378 1.00 84.60 C ATOM 2327 CA LEU E 479 89.207 -45.678 -46.897 1.00 82.96 C ATOM 2328 CA PRO E 480 89.411 -48.863 -44.779 1.00 86.60 C ATOM 2329 CA GLY E 481 89.867 -48.580 -41.014 1.00 89.40 C ATOM 2330 CA PRO E 482 93.157 -48.004 -39.145 1.00 88.52 C ATOM 2331 CA CYS E 483 95.828 -50.714 -39.054 1.00 99.20 C ATOM 2332 CA TYR E 484 98.562 -51.937 -36.716 1.00 92.86 C ATOM 2333 CA ARG E 485 100.113 -54.990 -38.364 1.00 92.40 C ATOM 2334 CA GLN E 486 100.885 -58.073 -36.283 1.00 95.10 C ATOM 2335 CA GLN E 487 102.819 -61.264 -36.993 1.00 96.12 C ATOM 2336 CA ARG E 488 101.020 -64.268 -38.484 1.00 92.66 C ATOM 2337 CA VAL E 489 100.743 -67.704 -36.867 1.00 92.09 C ATOM 2338 CA SER E 490 99.555 -71.010 -38.320 1.00102.98 C ATOM 2339 CA LYS E 491 97.526 -73.468 -36.242 1.00100.76 C ATOM 2340 CA THR E 492 99.608 -76.281 -37.724 1.00109.31 C ATOM 2341 CA LYS E 493 102.965 -76.133 -35.935 1.00107.26 C ATOM 2342 CA THR E 494 104.509 -77.970 -38.887 1.00114.62 C ATOM 2343 CA ASP E 495 103.804 -74.823 -40.906 1.00106.93 C ATOM 2344 CA ASN E 496 105.262 -72.438 -38.323 1.00105.93 C ATOM 2345 CA ASN E 497 108.732 -70.901 -38.317 1.00103.87 C ATOM 2346 CA ASN E 498 111.107 -72.169 -35.627 1.00106.73 C ATOM 2347 CA SER E 499 112.339 -70.346 -32.498 1.00114.21 C ATOM 2348 CA ASN E 500 110.351 -68.654 -29.725 1.00113.04 C ATOM 2349 CA PHE E 501 109.209 -65.366 -31.260 1.00108.02 C ATOM 2350 CA THR E 502 106.273 -65.171 -28.850 1.00 98.76 C ATOM 2351 CA TRP E 503 107.890 -62.156 -27.192 1.00100.66 C ATOM 2352 CA THR E 504 110.774 -61.015 -29.391 1.00106.29 C ATOM 2353 CA GLY E 505 108.451 -61.159 -32.393 1.00 97.94 C ATOM 2354 CA ALA E 506 105.105 -59.956 -31.047 1.00103.64 C ATOM 2355 CA SER E 507 103.891 -56.373 -31.439 1.00 94.74 C ATOM 2356 CA LYS E 508 103.965 -54.202 -28.318 1.00 91.42 C ATOM 2357 CA TYR E 509 104.001 -50.577 -27.162 1.00 91.85 C ATOM 2358 CA ASN E 510 106.565 -48.798 -24.986 1.00 91.76 C ATOM 2359 CA LEU E 511 105.192 -46.969 -21.945 1.00 87.64 C ATOM 2360 CA ASN E 512 107.696 -45.266 -19.634 1.00 97.40 C ATOM 2361 CA GLY E 513 110.431 -47.846 -20.175 1.00100.11 C ATOM 2362 CA ARG E 514 108.404 -50.968 -19.429 1.00 99.98 C ATOM 2363 CA GLU E 515 106.805 -52.100 -22.686 1.00 93.34 C ATOM 2364 CA SER E 516 103.650 -54.221 -22.798 1.00 97.82 C ATOM 2365 CA ILE E 517 102.402 -56.638 -25.456 1.00 96.17 C ATOM 2366 CA ILE E 518 99.354 -55.721 -27.529 1.00 84.33 C ATOM 2367 CA ASN E 519 96.332 -57.996 -27.178 1.00 91.99 C ATOM 2368 CA PRO E 520 93.367 -57.480 -29.504 1.00 95.89 C ATOM 2369 CA GLY E 521 94.503 -54.079 -30.753 1.00 78.51 C ATOM 2370 CA THR E 522 93.188 -52.223 -33.784 1.00 79.73 C ATOM 2371 CA ALA E 523 90.018 -53.953 -34.977 1.00 86.29 C ATOM 2372 CA MET E 524 91.521 -55.924 -37.866 1.00 88.60 C ATOM 2373 CA ALA E 525 90.373 -59.073 -39.662 1.00 88.49 C ATOM 2374 CA SER E 526 91.862 -62.357 -38.439 1.00 89.89 C ATOM 2375 CA HIS E 527 92.348 -64.260 -41.692 1.00 90.42 C ATOM 2376 CA LYS E 528 91.754 -63.560 -45.381 1.00 94.19 C ATOM 2377 CA ASP E 529 90.057 -65.611 -48.098 1.00107.24 C ATOM 2378 CA ASP E 530 90.110 -69.353 -47.414 1.00107.69 C ATOM 2379 CA LYS E 531 93.233 -69.324 -45.240 1.00 97.46 C ATOM 2380 CA ASP E 532 91.134 -69.839 -42.106 1.00 97.30 C ATOM 2381 CA LYS E 533 94.090 -71.578 -40.449 1.00101.89 C ATOM 2382 CA PHE E 534 96.035 -68.389 -39.714 1.00 95.43 C ATOM 2383 CA PHE E 535 95.569 -65.919 -36.863 1.00 90.87 C ATOM 2384 CA PRO E 536 97.336 -62.914 -35.275 1.00 88.32 C ATOM 2385 CA MET E 537 99.903 -63.794 -32.606 1.00 86.39 C ATOM 2386 CA SER E 538 98.073 -61.490 -30.201 1.00 91.24 C ATOM 2387 CA GLY E 539 95.161 -59.968 -32.097 1.00 91.13 C ATOM 2388 CA VAL E 540 92.318 -62.342 -31.262 1.00 91.00 C ATOM 2389 CA MET E 541 90.214 -63.294 -28.244 1.00 94.33 C ATOM 2390 CA ILE E 542 91.098 -66.697 -26.787 1.00 93.61 C ATOM 2391 CA PHE E 543 88.864 -68.321 -24.170 1.00 87.36 C ATOM 2392 CA GLY E 544 89.617 -71.281 -21.913 1.00 88.72 C ATOM 2393 CA LYS E 545 87.979 -74.699 -22.064 1.00 88.85 C ATOM 2394 CA GLU E 546 86.741 -75.760 -18.623 1.00 91.35 C ATOM 2395 CA SER E 547 89.512 -78.317 -18.072 1.00 93.26 C ATOM 2396 CA ALA E 548 92.270 -76.269 -19.729 1.00 86.97 C ATOM 2397 CA GLY E 549 95.458 -75.641 -17.759 1.00 93.37 C ATOM 2398 CA ALA E 550 97.097 -72.373 -16.728 1.00 89.68 C ATOM 2399 CA SER E 551 100.546 -72.446 -18.343 1.00101.86 C ATOM 2400 CA ASN E 552 100.889 -75.464 -20.645 1.00106.21 C ATOM 2401 CA THR E 553 97.746 -76.300 -22.634 1.00104.32 C ATOM 2402 CA ALA E 554 97.652 -76.934 -26.386 1.00 98.47 C ATOM 2403 CA LEU E 555 95.223 -75.957 -29.152 1.00 94.15 C ATOM 2404 CA ASP E 556 92.734 -78.680 -28.232 1.00105.85 C ATOM 2405 CA ASN E 557 92.246 -76.973 -24.861 1.00 99.59 C ATOM 2406 CA VAL E 558 91.558 -73.431 -26.072 1.00 95.06 C ATOM 2407 CA MET E 559 89.027 -71.579 -28.221 1.00 87.19 C ATOM 2408 CA ILE E 560 90.197 -68.886 -30.639 1.00 91.79 C ATOM 2409 CA THR E 561 87.689 -66.357 -31.953 1.00 85.61 C ATOM 2410 CA ASP E 562 87.566 -65.626 -35.683 1.00 84.72 C ATOM 2411 CA GLU E 563 86.998 -61.959 -36.529 1.00 90.72 C ATOM 2412 CA GLU E 564 85.941 -62.479 -40.145 1.00 89.76 C ATOM 2413 CA GLU E 565 82.789 -60.441 -40.810 1.00 94.42 C ATOM 2414 CA ILE E 566 85.046 -57.374 -40.730 1.00 84.12 C ATOM 2415 CA LYS E 567 87.097 -58.014 -43.873 1.00 92.52 C ATOM 2416 CA ALA E 568 84.693 -55.710 -45.716 1.00 83.82 C ATOM 2417 CA THR E 569 85.750 -52.547 -43.881 1.00 82.74 C ATOM 2418 CA ASN E 570 88.837 -53.343 -41.814 1.00 85.65 C ATOM 2419 CA PRO E 571 92.238 -54.558 -43.092 1.00 86.60 C ATOM 2420 CA VAL E 572 93.912 -57.866 -42.232 1.00 95.72 C ATOM 2421 CA ALA E 573 95.911 -57.895 -38.988 1.00 96.54 C ATOM 2422 CA THR E 574 98.780 -59.874 -40.527 1.00 91.22 C ATOM 2423 CA GLU E 575 99.157 -58.281 -43.967 1.00 97.12 C ATOM 2424 CA ARG E 576 100.066 -54.703 -44.876 1.00 97.04 C ATOM 2425 CA PHE E 577 97.747 -51.696 -44.950 1.00 94.47 C ATOM 2426 CA GLY E 578 98.950 -50.551 -48.361 1.00 98.00 C ATOM 2427 CA THR E 579 101.809 -48.949 -50.279 1.00100.52 C ATOM 2428 CA VAL E 580 103.160 -45.389 -50.289 1.00 96.40 C ATOM 2429 CA ALA E 581 105.588 -43.436 -52.478 1.00 91.84 C ATOM 2430 CA VAL E 582 108.964 -42.586 -50.941 1.00 92.85 C ATOM 2431 CA ASN E 583 110.566 -40.368 -53.594 1.00 90.77 C ATOM 2432 CA LEU E 584 110.260 -38.481 -56.888 1.00103.95 C ATOM 2433 CA GLN E 585 110.966 -39.613 -60.456 1.00111.79 C ATOM 2434 CA SER E 586 112.989 -36.692 -61.822 1.00121.07 C ATOM 2435 CA SER E 587 115.396 -38.816 -63.877 1.00124.54 C ATOM 2436 CA SER E 588 115.532 -41.014 -60.773 1.00118.74 C ATOM 2437 CA THR E 589 114.768 -44.736 -60.888 1.00122.84 C ATOM 2438 CA ASP E 590 111.189 -44.592 -59.618 1.00114.41 C ATOM 2439 CA PRO E 591 109.078 -45.530 -57.863 1.00107.47 C ATOM 2440 CA ALA E 592 109.648 -46.222 -54.168 1.00104.00 C ATOM 2441 CA THR E 593 106.347 -47.801 -53.131 1.00 99.14 C ATOM 2442 CA GLY E 594 106.911 -48.918 -49.543 1.00 91.04 C ATOM 2443 CA ASP E 595 104.676 -51.197 -47.481 1.00100.93 C ATOM 2444 CA VAL E 596 102.620 -49.727 -44.636 1.00 94.72 C ATOM 2445 CA HIS E 597 102.467 -51.648 -41.357 1.00 93.77 C ATOM 2446 CA VAL E 598 100.900 -48.912 -39.234 1.00 90.42 C ATOM 2447 CA MET E 599 98.326 -46.273 -40.180 1.00 98.18 C ATOM 2448 CA GLY E 600 95.580 -44.703 -38.073 1.00 91.34 C ATOM 2449 CA ALA E 601 93.382 -41.670 -38.749 1.00 86.94 C ATOM 2450 CA LEU E 602 93.028 -40.024 -42.163 1.00 91.91 C ATOM 2451 CA PRO E 603 89.755 -38.191 -42.955 1.00 81.10 C ATOM 2452 CA GLY E 604 87.446 -40.628 -44.730 1.00 83.89 C ATOM 2453 CA MET E 605 88.137 -43.834 -42.815 1.00 87.18 C ATOM 2454 CA VAL E 606 85.343 -46.311 -42.084 1.00 84.73 C ATOM 2455 CA TRP E 607 85.640 -49.410 -39.903 1.00 78.93 C ATOM 2456 CA GLN E 608 83.825 -51.969 -37.761 1.00 80.56 C ATOM 2457 CA ASP E 609 84.620 -52.743 -34.127 1.00 85.58 C ATOM 2458 CA ARG E 610 85.460 -56.014 -32.378 1.00 78.76 C ATOM 2459 CA ASP E 611 82.506 -58.367 -31.955 1.00 80.81 C ATOM 2460 CA VAL E 612 81.321 -59.417 -28.501 1.00 82.70 C ATOM 2461 CA TYR E 613 80.956 -63.026 -27.356 1.00 77.60 C ATOM 2462 CA LEU E 614 78.699 -65.064 -25.071 1.00 76.05 C ATOM 2463 CA GLN E 615 81.528 -65.532 -22.564 1.00 83.73 C ATOM 2464 CA GLY E 616 83.107 -62.219 -23.525 1.00 84.09 C ATOM 2465 CA PRO E 617 83.304 -58.915 -21.605 1.00 74.29 C ATOM 2466 CA ILE E 618 80.446 -56.407 -21.506 1.00 81.48 C ATOM 2467 CA TRP E 619 81.528 -52.926 -20.433 1.00 75.33 C ATOM 2468 CA ALA E 620 84.690 -51.064 -19.446 1.00 71.04 C ATOM 2469 CA LYS E 621 85.349 -47.762 -17.678 1.00 72.14 C ATOM 2470 CA ILE E 622 86.732 -45.182 -20.101 1.00 73.34 C ATOM 2471 CA PRO E 623 89.866 -43.683 -18.476 1.00 81.59 C ATOM 2472 CA HIS E 624 89.304 -40.083 -17.369 1.00 83.81 C ATOM 2473 CA THR E 625 91.857 -37.996 -19.258 1.00 84.20 C ATOM 2474 CA ASP E 626 92.072 -34.911 -21.470 1.00 83.12 C ATOM 2475 CA GLY E 627 91.147 -36.865 -24.580 1.00 81.06 C ATOM 2476 CA HIS E 628 90.606 -40.192 -26.308 1.00 81.42 C ATOM 2477 CA PHE E 629 89.583 -41.689 -29.651 1.00 86.70 C ATOM 2478 CA HIS E 630 86.592 -43.907 -30.446 1.00 76.05 C ATOM 2479 CA PRO E 631 86.613 -45.066 -26.781 1.00 75.00 C ATOM 2480 CA SER E 632 85.470 -48.554 -27.798 1.00 74.08 C ATOM 2481 CA PRO E 633 86.968 -51.125 -25.391 1.00 82.04 C ATOM 2482 CA LEU E 634 89.581 -52.961 -27.471 1.00 81.58 C ATOM 2483 CA MET E 635 88.521 -56.215 -25.815 1.00 74.84 C ATOM 2484 CA GLY E 636 85.053 -55.480 -27.170 1.00 85.01 C ATOM 2485 CA GLY E 637 81.813 -54.353 -25.563 1.00 75.76 C ATOM 2486 CA PHE E 638 80.790 -50.866 -24.466 1.00 81.56 C ATOM 2487 CA GLY E 639 82.824 -47.909 -23.232 1.00 76.05 C ATOM 2488 CA LEU E 640 81.199 -46.192 -20.267 1.00 80.74 C ATOM 2489 CA LYS E 641 82.349 -42.958 -18.638 1.00 75.78 C ATOM 2490 CA HIS E 642 80.185 -44.035 -15.712 1.00 83.57 C ATOM 2491 CA PRO E 643 79.936 -47.858 -15.791 1.00 80.32 C ATOM 2492 CA PRO E 644 78.183 -50.083 -13.213 1.00 74.01 C ATOM 2493 CA PRO E 645 79.984 -49.165 -9.962 1.00 81.99 C ATOM 2494 CA GLN E 646 82.047 -51.680 -7.999 1.00 82.22 C ATOM 2495 CA ILE E 647 80.117 -53.568 -5.331 1.00 72.30 C ATOM 2496 CA LEU E 648 82.423 -54.430 -2.437 1.00 77.91 C ATOM 2497 CA ILE E 649 81.641 -56.943 0.310 1.00 71.79 C ATOM 2498 CA LYS E 650 83.482 -57.912 3.502 1.00 75.83 C ATOM 2499 CA ASN E 651 82.994 -60.133 6.550 1.00 77.99 C ATOM 2500 CA THR E 652 83.022 -58.174 9.805 1.00 80.34 C ATOM 2501 CA PRO E 653 85.880 -59.374 12.047 1.00 80.72 C ATOM 2502 CA VAL E 654 84.804 -60.968 15.327 1.00 80.08 C ATOM 2503 CA PRO E 655 87.632 -60.825 17.913 1.00 88.29 C ATOM 2504 CA ALA E 656 88.154 -63.931 20.045 1.00 85.83 C ATOM 2505 CA ASN E 657 88.375 -63.879 23.842 1.00 90.94 C ATOM 2506 CA PRO E 658 90.607 -60.954 24.921 1.00 91.47 C ATOM 2507 CA PRO E 659 92.974 -60.984 27.948 1.00 89.71 C ATOM 2508 CA ALA E 660 92.041 -59.938 31.491 1.00 80.34 C ATOM 2509 CA GLU E 661 94.201 -56.809 31.488 1.00 84.67 C ATOM 2510 CA PHE E 662 94.678 -54.008 28.948 1.00 92.57 C ATOM 2511 CA SER E 663 97.176 -54.233 26.087 1.00 93.12 C ATOM 2512 CA ALA E 664 97.540 -51.395 23.575 1.00 88.38 C ATOM 2513 CA THR E 665 99.075 -53.881 21.134 1.00 88.05 C ATOM 2514 CA LYS E 666 97.299 -54.466 17.822 1.00 86.61 C ATOM 2515 CA PHE E 667 94.614 -57.112 18.316 1.00 89.81 C ATOM 2516 CA ALA E 668 95.167 -60.301 16.305 1.00 93.25 C ATOM 2517 CA SER E 669 93.003 -63.005 17.898 1.00 93.27 C ATOM 2518 CA PHE E 670 89.965 -63.290 15.625 1.00 92.68 C ATOM 2519 CA ILE E 671 87.270 -65.950 15.295 1.00 85.89 C ATOM 2520 CA THR E 672 87.563 -67.570 11.869 1.00 97.42 C ATOM 2521 CA GLN E 673 84.275 -67.497 9.962 1.00 90.56 C ATOM 2522 CA TYR E 674 82.821 -67.152 6.465 1.00 83.26 C ATOM 2523 CA SER E 675 79.522 -66.194 4.831 1.00 79.59 C ATOM 2524 CA THR E 676 77.231 -67.320 2.020 1.00 83.66 C ATOM 2525 CA GLY E 677 74.083 -66.085 0.305 1.00 72.10 C ATOM 2526 CA GLN E 678 72.271 -65.451 -2.962 1.00 77.49 C ATOM 2527 CA VAL E 679 72.490 -62.489 -5.325 1.00 73.76 C ATOM 2528 CA SER E 680 70.122 -61.227 -8.014 1.00 76.00 C ATOM 2529 CA VAL E 681 70.955 -59.127 -11.067 1.00 76.28 C ATOM 2530 CA GLU E 682 68.344 -57.686 -13.418 1.00 82.69 C ATOM 2531 CA ILE E 683 69.290 -55.954 -16.664 1.00 80.96 C ATOM 2532 CA GLU E 684 67.026 -54.432 -19.304 1.00 81.57 C ATOM 2533 CA TRP E 685 68.480 -54.583 -22.810 1.00 71.78 C ATOM 2534 CA GLU E 686 67.240 -52.368 -25.631 1.00 81.22 C ATOM 2535 CA LEU E 687 67.144 -54.193 -28.956 1.00 80.01 C ATOM 2536 CA GLN E 688 67.185 -52.931 -32.533 1.00 81.84 C ATOM 2537 CA LYS E 689 65.020 -54.960 -34.912 1.00 86.27 C ATOM 2538 CA GLU E 690 66.330 -55.578 -38.433 1.00 91.64 C ATOM 2539 CA ASN E 691 64.798 -54.009 -41.536 1.00 88.01 C ATOM 2540 CA SER E 692 66.212 -55.716 -44.622 1.00 89.83 C ATOM 2541 CA LYS E 693 64.510 -56.398 -47.949 1.00 78.04 C ATOM 2542 CA ARG E 694 67.101 -59.096 -48.604 1.00 83.02 C ATOM 2543 CA TRP E 695 65.432 -61.797 -50.686 1.00 73.70 C ATOM 2544 CA ASN E 696 67.705 -64.789 -50.078 1.00 80.21 C ATOM 2545 CA PRO E 697 67.893 -66.493 -46.639 1.00 78.43 C ATOM 2546 CA GLU E 698 70.322 -65.360 -43.931 1.00 83.30 C ATOM 2547 CA VAL E 699 73.128 -67.120 -42.071 1.00 81.14 C ATOM 2548 CA GLN E 700 71.932 -68.341 -38.673 1.00 79.78 C ATOM 2549 CA TYR E 701 73.720 -69.947 -35.740 1.00 83.67 C ATOM 2550 CA THR E 702 72.325 -73.452 -35.303 1.00 85.68 C ATOM 2551 CA SER E 703 73.053 -76.741 -33.552 1.00 82.69 C ATOM 2552 CA ASN E 704 74.248 -79.824 -35.421 1.00 92.93 C ATOM 2553 CA TYR E 705 70.988 -81.701 -35.981 1.00 85.78 C ATOM 2554 CA ALA E 706 73.135 -84.801 -36.493 1.00 92.19 C ATOM 2555 CA LYS E 707 73.288 -87.595 -33.920 1.00 90.01 C ATOM 2556 CA SER E 708 75.688 -86.983 -31.024 1.00 89.08 C ATOM 2557 CA ALA E 709 76.633 -88.438 -27.636 1.00 89.71 C ATOM 2558 CA ASN E 710 76.873 -85.007 -26.009 1.00 95.14 C ATOM 2559 CA VAL E 711 74.392 -82.138 -26.253 1.00 99.18 C ATOM 2560 CA ASP E 712 76.036 -78.737 -26.687 1.00 92.14 C ATOM 2561 CA PHE E 713 76.052 -76.473 -23.623 1.00 87.52 C ATOM 2562 CA THR E 714 74.934 -79.080 -21.092 1.00 86.05 C ATOM 2563 CA VAL E 715 76.445 -81.305 -18.407 1.00 92.42 C ATOM 2564 CA ASP E 716 78.348 -84.587 -18.586 1.00 95.75 C ATOM 2565 CA ASN E 717 77.789 -87.769 -16.578 1.00 95.80 C ATOM 2566 CA ASN E 718 80.007 -86.287 -13.862 1.00 96.69 C ATOM 2567 CA GLY E 719 77.876 -83.145 -13.799 1.00 97.19 C ATOM 2568 CA LEU E 720 79.911 -80.317 -15.299 1.00 90.33 C ATOM 2569 CA TYR E 721 78.735 -77.449 -17.502 1.00 82.13 C ATOM 2570 CA THR E 722 80.878 -76.948 -20.601 1.00 86.49 C ATOM 2571 CA GLU E 723 80.637 -74.322 -23.334 1.00 88.12 C ATOM 2572 CA PRO E 724 81.450 -76.008 -26.688 1.00 81.12 C ATOM 2573 CA ARG E 725 82.708 -72.832 -28.379 1.00 85.19 C ATOM 2574 CA PRO E 726 82.550 -69.006 -28.342 1.00 93.43 C ATOM 2575 CA ILE E 727 79.702 -67.312 -30.225 1.00 90.24 C ATOM 2576 CA GLY E 728 79.808 -64.013 -32.095 1.00 86.41 C ATOM 2577 CA THR E 729 76.805 -61.816 -32.856 1.00 80.94 C ATOM 2578 CA ARG E 730 77.230 -61.064 -36.555 1.00 83.10 C ATOM 2579 CA TYR E 731 75.003 -63.338 -38.640 1.00 81.45 C ATOM 2580 CA LEU E 732 72.340 -61.070 -40.141 1.00 79.10 C ATOM 2581 CA THR E 733 73.221 -58.841 -43.094 1.00 85.98 C ATOM 2582 CA ARG E 734 72.866 -55.177 -44.043 1.00 80.41 C ATOM 2583 CA PRO E 735 73.896 -53.115 -47.094 1.00 75.34 C ATOM 2584 CA LEU E 736 77.043 -51.061 -46.488 1.00 84.41 C TER 2585 LEU E 736 ATOM 2586 CA VAL F 221 -19.243 -88.675 -21.187 1.00 88.42 C ATOM 2587 CA GLY F 222 -21.378 -87.611 -24.141 1.00 83.75 C ATOM 2588 CA ASN F 223 -18.932 -85.022 -25.436 1.00 78.82 C ATOM 2589 CA ALA F 224 -16.099 -85.551 -27.919 1.00 79.30 C ATOM 2590 CA SER F 225 -12.647 -85.398 -26.328 1.00 71.13 C ATOM 2591 CA GLY F 226 -10.937 -84.273 -29.529 1.00 71.06 C ATOM 2592 CA ASN F 227 -11.142 -83.863 -33.300 1.00 82.91 C ATOM 2593 CA TRP F 228 -9.573 -85.636 -36.278 1.00 84.68 C ATOM 2594 CA HIS F 229 -6.464 -83.575 -37.020 1.00 89.19 C ATOM 2595 CA CYS F 230 -4.610 -85.057 -39.997 1.00 87.27 C ATOM 2596 CA ASP F 231 -3.008 -82.976 -42.752 1.00 80.45 C ATOM 2597 CA SER F 232 0.194 -81.429 -44.103 1.00 84.38 C ATOM 2598 CA THR F 233 1.250 -77.794 -44.480 1.00 82.24 C ATOM 2599 CA TRP F 234 4.132 -76.497 -46.594 1.00 85.54 C ATOM 2600 CA LEU F 235 5.686 -73.249 -45.373 1.00 84.74 C ATOM 2601 CA GLY F 236 8.786 -72.176 -47.282 1.00 82.72 C ATOM 2602 CA ASP F 237 11.628 -73.596 -45.203 1.00 84.85 C ATOM 2603 CA ARG F 238 9.379 -75.668 -42.943 1.00 81.88 C ATOM 2604 CA VAL F 239 6.732 -78.381 -43.212 1.00 80.06 C ATOM 2605 CA ILE F 240 4.215 -79.560 -40.626 1.00 81.10 C ATOM 2606 CA THR F 241 2.766 -83.077 -40.691 1.00 79.37 C ATOM 2607 CA THR F 242 -0.143 -84.176 -38.504 1.00 84.65 C ATOM 2608 CA SER F 243 -1.360 -87.782 -38.376 1.00 79.60 C ATOM 2609 CA THR F 244 -4.319 -89.389 -36.612 1.00 81.70 C ATOM 2610 CA ARG F 245 -5.071 -93.100 -36.259 1.00 83.28 C ATOM 2611 CA THR F 246 -7.565 -95.281 -34.401 1.00 79.61 C ATOM 2612 CA TRP F 247 -5.940 -97.631 -31.897 1.00 76.22 C ATOM 2613 CA ALA F 248 -7.021-100.656 -29.863 1.00 82.50 C ATOM 2614 CA LEU F 249 -5.498-101.967 -26.630 1.00 85.70 C ATOM 2615 CA PRO F 250 -6.246-105.389 -25.073 1.00 89.76 C ATOM 2616 CA THR F 251 -5.244-106.549 -21.589 1.00 89.70 C ATOM 2617 CA TYR F 252 -1.754-108.068 -21.658 1.00 81.75 C ATOM 2618 CA ASN F 253 -0.445-110.903 -19.484 1.00 86.43 C ATOM 2619 CA ASN F 254 -3.700-110.701 -17.531 1.00 87.70 C ATOM 2620 CA HIS F 255 -2.453-107.711 -15.526 1.00 86.41 C ATOM 2621 CA LEU F 256 0.765-109.564 -14.701 1.00 81.77 C ATOM 2622 CA TYR F 257 4.523-109.149 -15.008 1.00 84.10 C ATOM 2623 CA LYS F 258 6.305-112.293 -16.188 1.00 88.79 C ATOM 2624 CA GLN F 259 9.925-113.444 -16.202 1.00 88.37 C ATOM 2625 CA ILE F 260 11.030-114.562 -19.664 1.00 89.24 C ATOM 2626 CA SER F 261 14.188-116.222 -20.980 1.00 99.49 C ATOM 2627 CA SER F 262 15.628-118.683 -23.495 1.00102.62 C ATOM 2628 CA ALA F 263 15.682-121.348 -20.788 1.00 99.59 C ATOM 2629 CA SER F 264 14.467-124.739 -22.016 1.00105.08 C ATOM 2630 CA THR F 265 14.187-123.842 -25.702 1.00107.56 C ATOM 2631 CA GLY F 266 16.063-124.188 -28.985 1.00103.37 C ATOM 2632 CA ALA F 267 19.034-123.067 -26.897 1.00104.62 C ATOM 2633 CA SER F 268 21.895-121.740 -29.036 1.00 97.69 C ATOM 2634 CA ASN F 269 24.418-119.787 -26.962 1.00109.25 C ATOM 2635 CA ASP F 270 24.053-116.952 -29.473 1.00 95.73 C ATOM 2636 CA ASN F 271 20.316-116.463 -28.961 1.00 91.44 C ATOM 2637 CA HIS F 272 20.002-116.580 -25.172 1.00 96.93 C ATOM 2638 CA TYR F 273 18.048-113.789 -23.482 1.00101.04 C ATOM 2639 CA PHE F 274 16.656-112.742 -20.103 1.00 93.84 C ATOM 2640 CA GLY F 275 13.996-110.101 -19.517 1.00 85.79 C ATOM 2641 CA TYR F 276 10.425-109.453 -18.417 1.00 77.66 C ATOM 2642 CA SER F 277 6.956-109.027 -19.920 1.00 83.00 C ATOM 2643 CA THR F 278 4.823-106.083 -18.802 1.00 88.17 C ATOM 2644 CA PRO F 279 1.018-105.690 -18.990 1.00 84.12 C ATOM 2645 CA TRP F 280 1.714-102.322 -20.630 1.00 81.63 C ATOM 2646 CA GLY F 281 1.412-101.219 -24.247 1.00 76.66 C ATOM 2647 CA TYR F 282 3.256 -98.421 -26.034 1.00 82.95 C ATOM 2648 CA PHE F 283 2.750 -95.916 -28.849 1.00 75.79 C ATOM 2649 CA ASP F 284 5.360 -95.865 -31.611 1.00 85.12 C ATOM 2650 CA PHE F 285 5.668 -93.843 -34.812 1.00 85.50 C ATOM 2651 CA ASN F 286 9.370 -94.244 -35.570 1.00 81.43 C ATOM 2652 CA ARG F 287 8.471 -94.895 -39.210 1.00 74.39 C ATOM 2653 CA PHE F 288 8.497 -92.084 -41.776 1.00 76.44 C ATOM 2654 CA HIS F 289 5.333 -93.198 -43.563 1.00 79.21 C ATOM 2655 CA CYS F 290 3.541 -92.573 -40.266 1.00 86.72 C ATOM 2656 CA HIS F 291 3.761 -88.849 -40.976 1.00 83.95 C ATOM 2657 CA PHE F 292 4.592 -88.088 -44.609 1.00 79.00 C ATOM 2658 CA SER F 293 2.301 -89.166 -47.430 1.00 84.39 C ATOM 2659 CA PRO F 294 3.710 -90.645 -50.660 1.00 77.67 C ATOM 2660 CA ARG F 295 3.072 -87.326 -52.419 1.00 80.23 C ATOM 2661 CA ASP F 296 4.536 -85.356 -49.514 1.00 82.38 C ATOM 2662 CA TRP F 297 7.538 -87.681 -49.447 1.00 82.51 C ATOM 2663 CA GLN F 298 7.954 -86.856 -53.134 1.00 81.45 C ATOM 2664 CA ARG F 299 7.796 -83.077 -52.680 1.00 78.18 C ATOM 2665 CA LEU F 300 10.416 -83.324 -49.945 1.00 76.45 C ATOM 2666 CA ILE F 301 12.748 -85.417 -52.104 1.00 83.77 C ATOM 2667 CA ASN F 302 12.647 -83.594 -55.437 1.00 79.54 C ATOM 2668 CA ASN F 303 13.126 -80.138 -53.913 1.00 81.04 C ATOM 2669 CA ASN F 304 15.207 -80.348 -50.726 1.00 78.96 C ATOM 2670 CA TRP F 305 18.898 -81.007 -50.063 1.00 80.43 C ATOM 2671 CA GLY F 306 18.081 -81.947 -46.476 1.00 75.79 C ATOM 2672 CA PHE F 307 15.620 -81.958 -43.590 1.00 77.45 C ATOM 2673 CA ARG F 308 15.328 -82.544 -39.842 1.00 77.70 C ATOM 2674 CA PRO F 309 12.816 -82.944 -36.982 1.00 72.19 C ATOM 2675 CA LYS F 310 12.030 -79.897 -34.826 1.00 78.14 C ATOM 2676 CA ARG F 311 8.960 -79.974 -32.580 1.00 85.82 C ATOM 2677 CA LEU F 312 6.497 -82.662 -31.510 1.00 78.40 C ATOM 2678 CA ASN F 313 2.894 -82.607 -30.311 1.00 76.93 C ATOM 2679 CA PHE F 314 1.241 -85.790 -29.049 1.00 77.12 C ATOM 2680 CA LYS F 315 -2.495 -86.081 -28.382 1.00 79.37 C ATOM 2681 CA LEU F 316 -4.554 -88.896 -26.875 1.00 72.09 C ATOM 2682 CA PHE F 317 -8.333 -88.534 -26.926 1.00 73.21 C ATOM 2683 CA ASN F 318 -11.753 -90.168 -27.293 1.00 74.21 C ATOM 2684 CA ILE F 319 -11.019 -92.920 -24.781 1.00 72.74 C ATOM 2685 CA GLN F 320 -13.448 -95.806 -25.230 1.00 80.38 C ATOM 2686 CA VAL F 321 -13.151 -98.582 -22.653 1.00 84.51 C ATOM 2687 CA LYS F 322 -15.203-101.604 -23.721 1.00 97.52 C ATOM 2688 CA GLU F 323 -16.157-104.501 -21.446 1.00101.52 C ATOM 2689 CA VAL F 324 -16.580-107.990 -22.906 1.00108.81 C ATOM 2690 CA THR F 325 -18.265-111.168 -21.651 1.00112.50 C ATOM 2691 CA THR F 326 -18.926-114.554 -23.255 1.00129.25 C ATOM 2692 CA ASN F 327 -21.180-117.527 -22.483 1.00139.09 C ATOM 2693 CA ASP F 328 -22.354-120.631 -24.346 1.00142.84 C ATOM 2694 CA GLY F 329 -21.184-119.201 -27.664 1.00135.78 C ATOM 2695 CA VAL F 330 -22.856-115.872 -26.956 1.00134.91 C ATOM 2696 CA THR F 331 -20.357-113.000 -26.997 1.00121.75 C ATOM 2697 CA THR F 332 -21.646-109.555 -26.034 1.00106.24 C ATOM 2698 CA ILE F 333 -19.613-106.361 -25.637 1.00100.87 C ATOM 2699 CA ALA F 334 -20.657-103.461 -23.404 1.00 96.94 C ATOM 2700 CA ASN F 335 -19.444-100.051 -22.237 1.00 90.50 C ATOM 2701 CA ASN F 336 -17.716 -99.713 -18.877 1.00 89.97 C ATOM 2702 CA LEU F 337 -18.246 -95.967 -18.529 1.00 76.41 C ATOM 2703 CA THR F 338 -16.698 -95.906 -15.055 1.00 72.72 C ATOM 2704 CA SER F 339 -13.379 -97.347 -16.223 1.00 87.10 C ATOM 2705 CA THR F 340 -9.931 -95.806 -16.634 1.00 78.53 C ATOM 2706 CA VAL F 341 -6.831 -96.333 -18.757 1.00 77.45 C ATOM 2707 CA GLN F 342 -3.422 -95.297 -17.434 1.00 83.75 C ATOM 2708 CA VAL F 343 -0.874 -93.334 -19.471 1.00 78.11 C ATOM 2709 CA PHE F 344 2.553 -91.847 -18.781 1.00 75.57 C ATOM 2710 CA SER F 345 5.666 -90.686 -20.626 1.00 80.34 C ATOM 2711 CA ASP F 346 9.167 -91.848 -19.723 1.00 86.72 C ATOM 2712 CA SER F 347 10.559 -88.351 -20.246 1.00 83.52 C ATOM 2713 CA GLU F 348 13.562 -89.133 -18.046 1.00 85.95 C ATOM 2714 CA TYR F 349 14.629 -92.212 -20.005 1.00 81.17 C ATOM 2715 CA GLN F 350 14.555 -94.296 -16.834 1.00 84.54 C ATOM 2716 CA LEU F 351 12.980 -97.263 -18.626 1.00 82.20 C ATOM 2717 CA PRO F 352 14.641 -99.464 -21.291 1.00 75.75 C ATOM 2718 CA TYR F 353 14.269 -97.751 -24.672 1.00 81.76 C ATOM 2719 CA VAL F 354 12.924-100.197 -27.264 1.00 81.02 C ATOM 2720 CA LEU F 355 12.166 -97.853 -30.168 1.00 90.52 C ATOM 2721 CA GLY F 356 15.686 -98.068 -31.572 1.00 85.71 C ATOM 2722 CA SER F 357 14.913-101.558 -32.850 1.00 85.54 C ATOM 2723 CA ALA F 358 12.837-101.468 -36.040 1.00 89.32 C ATOM 2724 CA HIS F 359 9.793-103.251 -34.610 1.00 81.02 C ATOM 2725 CA GLN F 360 6.224-103.436 -35.888 1.00 91.41 C ATOM 2726 CA GLY F 361 3.087-101.950 -34.357 1.00 85.78 C ATOM 2727 CA CYS F 362 3.619 -98.360 -35.437 1.00 85.95 C ATOM 2728 CA LEU F 363 0.906 -96.092 -36.818 1.00 79.18 C ATOM 2729 CA PRO F 364 -0.499 -97.509 -40.086 1.00 76.31 C ATOM 2730 CA PRO F 365 0.818 -95.666 -43.172 1.00 84.08 C ATOM 2731 CA PHE F 366 -2.813 -95.562 -44.317 1.00 82.17 C ATOM 2732 CA PRO F 367 -5.014 -93.203 -42.236 1.00 75.92 C ATOM 2733 CA ALA F 368 -8.189 -95.305 -42.515 1.00 79.44 C ATOM 2734 CA ASP F 369 -6.390 -98.354 -41.105 1.00 80.27 C ATOM 2735 CA VAL F 370 -6.783 -99.434 -37.478 1.00 74.67 C ATOM 2736 CA PHE F 371 -3.918-100.854 -35.413 1.00 84.03 C ATOM 2737 CA MET F 372 -3.188-102.485 -32.061 1.00 80.78 C ATOM 2738 CA ILE F 373 -0.851-101.156 -29.382 1.00 77.73 C ATOM 2739 CA PRO F 374 2.354-103.247 -29.183 1.00 82.43 C ATOM 2740 CA GLN F 375 3.145-104.866 -25.830 1.00 81.63 C ATOM 2741 CA TYR F 376 6.132-103.554 -23.879 1.00 77.01 C ATOM 2742 CA GLY F 377 8.978-105.933 -23.070 1.00 79.07 C ATOM 2743 CA TYR F 378 12.571-105.298 -22.017 1.00 81.56 C ATOM 2744 CA LEU F 379 15.796-107.255 -21.514 1.00 85.72 C ATOM 2745 CA THR F 380 18.665-107.142 -19.016 1.00 85.08 C ATOM 2746 CA LEU F 381 22.107-108.589 -18.279 1.00 83.62 C ATOM 2747 CA ASN F 382 21.777-112.248 -19.249 1.00 95.40 C ATOM 2748 CA ASN F 383 24.229-115.126 -18.877 1.00103.56 C ATOM 2749 CA GLY F 384 22.936-117.878 -21.148 1.00 90.31 C ATOM 2750 CA SER F 385 19.259-118.051 -20.218 1.00105.69 C ATOM 2751 CA GLN F 386 20.416-117.128 -16.714 1.00 97.89 C ATOM 2752 CA ALA F 387 20.581-113.616 -15.265 1.00 88.86 C ATOM 2753 CA VAL F 388 23.209-112.111 -12.970 1.00 91.90 C ATOM 2754 CA GLY F 389 23.042-110.029 -9.798 1.00 89.20 C ATOM 2755 CA ARG F 390 23.529-106.707 -11.553 1.00 82.01 C ATOM 2756 CA SER F 391 20.419-107.288 -13.670 1.00 91.37 C ATOM 2757 CA SER F 392 17.543-104.803 -13.479 1.00 84.40 C ATOM 2758 CA PHE F 393 13.822-105.452 -13.048 1.00 78.85 C ATOM 2759 CA TYR F 394 11.592-102.437 -13.655 1.00 82.08 C ATOM 2760 CA CYS F 395 7.979-101.952 -12.571 1.00 82.79 C ATOM 2761 CA LEU F 396 5.953 -99.526 -14.683 1.00 86.18 C ATOM 2762 CA GLU F 397 3.424 -99.325 -11.851 1.00 84.59 C ATOM 2763 CA TYR F 398 6.079 -97.503 -9.829 1.00 84.07 C ATOM 2764 CA PHE F 399 5.680 -94.546 -12.185 1.00 83.37 C ATOM 2765 CA PRO F 400 3.204 -91.693 -11.658 1.00 80.51 C ATOM 2766 CA SER F 401 0.610 -92.088 -14.416 1.00 83.82 C ATOM 2767 CA GLN F 402 -2.478 -90.158 -15.505 1.00 81.25 C ATOM 2768 CA MET F 403 -5.718 -92.143 -15.333 1.00 74.65 C ATOM 2769 CA LEU F 404 -8.317 -91.325 -17.985 1.00 77.71 C ATOM 2770 CA ARG F 405 -12.029 -92.070 -18.245 1.00 71.40 C ATOM 2771 CA THR F 406 -14.184 -91.927 -21.373 1.00 73.98 C ATOM 2772 CA GLY F 407 -14.355 -88.134 -21.159 1.00 78.04 C ATOM 2773 CA ASN F 408 -10.671 -87.500 -20.498 1.00 67.69 C ATOM 2774 CA ASN F 409 -7.606 -86.963 -22.689 1.00 74.53 C ATOM 2775 CA PHE F 410 -3.810 -86.714 -22.682 1.00 66.38 C ATOM 2776 CA THR F 411 -1.502 -84.198 -24.354 1.00 73.80 C ATOM 2777 CA PHE F 412 2.288 -83.945 -24.563 1.00 72.21 C ATOM 2778 CA SER F 413 4.881 -81.735 -26.265 1.00 71.64 C ATOM 2779 CA TYR F 414 8.485 -82.545 -27.174 1.00 76.22 C ATOM 2780 CA THR F 415 11.408 -80.637 -28.683 1.00 70.84 C ATOM 2781 CA PHE F 416 13.960 -82.449 -30.844 1.00 75.65 C ATOM 2782 CA GLU F 417 17.593 -81.680 -30.069 1.00 79.73 C ATOM 2783 CA ASP F 418 19.898 -80.049 -32.621 1.00 91.51 C ATOM 2784 CA VAL F 419 21.011 -82.583 -35.240 1.00 86.06 C ATOM 2785 CA PRO F 420 22.541 -82.359 -38.754 1.00 73.51 C ATOM 2786 CA PHE F 421 20.268 -82.431 -41.812 1.00 79.50 C ATOM 2787 CA HIS F 422 19.779 -85.741 -43.603 1.00 85.91 C ATOM 2788 CA SER F 423 21.570 -86.073 -46.939 1.00 87.91 C ATOM 2789 CA SER F 424 18.769 -85.819 -49.487 1.00 78.75 C ATOM 2790 CA TYR F 425 21.332 -85.167 -52.195 1.00 80.84 C ATOM 2791 CA ALA F 426 23.663 -87.128 -54.459 1.00 86.36 C ATOM 2792 CA HIS F 427 27.217 -86.004 -55.213 1.00 87.98 C ATOM 2793 CA SER F 428 28.053 -84.895 -58.751 1.00 88.56 C ATOM 2794 CA GLN F 429 31.714 -85.814 -58.299 1.00 80.02 C ATOM 2795 CA SER F 430 33.648 -88.857 -57.097 1.00 89.67 C ATOM 2796 CA LEU F 431 36.236 -88.343 -54.346 1.00 83.52 C ATOM 2797 CA ASP F 432 38.928 -89.634 -56.711 1.00 91.37 C ATOM 2798 CA ARG F 433 37.827 -87.271 -59.484 1.00 92.10 C ATOM 2799 CA LEU F 434 38.025 -83.664 -58.267 1.00 78.04 C ATOM 2800 CA MET F 435 41.129 -82.294 -59.986 1.00 80.37 C ATOM 2801 CA ASN F 436 41.157 -80.205 -63.160 1.00 83.29 C ATOM 2802 CA PRO F 437 41.280 -82.439 -66.275 1.00 89.72 C ATOM 2803 CA LEU F 438 43.213 -79.734 -68.143 1.00 85.90 C ATOM 2804 CA ILE F 439 46.113 -78.877 -65.838 1.00 87.24 C ATOM 2805 CA ASP F 440 49.093 -80.912 -64.650 1.00 88.20 C ATOM 2806 CA GLN F 441 50.380 -80.977 -61.076 1.00 82.42 C ATOM 2807 CA TYR F 442 53.573 -79.405 -59.749 1.00 81.25 C ATOM 2808 CA LEU F 443 54.081 -82.606 -57.764 1.00 87.64 C ATOM 2809 CA TYR F 444 56.045 -85.659 -58.882 1.00 96.16 C ATOM 2810 CA TYR F 445 55.984 -89.368 -58.048 1.00105.52 C ATOM 2811 CA LEU F 446 57.926 -92.557 -58.759 1.00104.30 C ATOM 2812 CA ASN F 447 56.853 -93.358 -62.320 1.00101.93 C ATOM 2813 CA ARG F 448 59.005 -96.347 -63.276 1.00109.23 C ATOM 2814 CA THR F 449 61.462 -98.399 -61.227 1.00113.86 C ATOM 2815 CA GLN F 450 62.315-100.897 -63.968 1.00124.99 C ATOM 2816 CA ASN F 451 63.747 -98.537 -66.591 1.00127.60 C ATOM 2817 CA GLN F 452 63.257 -99.718 -70.162 1.00142.10 C ATOM 2818 CA SER F 453 66.085 -99.257 -72.665 1.00148.64 C ATOM 2819 CA GLY F 454 66.646-102.599 -74.375 1.00145.68 C ATOM 2820 CA SER F 455 68.414-104.385 -71.534 1.00141.94 C ATOM 2821 CA ALA F 456 65.150-106.015 -70.448 1.00144.11 C ATOM 2822 CA GLN F 457 65.812-104.955 -66.853 1.00131.63 C ATOM 2823 CA ASN F 458 68.103-102.238 -65.501 1.00129.38 C ATOM 2824 CA LYS F 459 66.682-100.939 -62.205 1.00119.15 C ATOM 2825 CA ASP F 460 66.996 -97.134 -62.142 1.00123.78 C ATOM 2826 CA LEU F 461 64.550 -94.600 -60.692 1.00104.96 C ATOM 2827 CA LEU F 462 62.315 -92.303 -62.745 1.00106.90 C ATOM 2828 CA PHE F 463 59.651 -89.777 -61.731 1.00106.86 C ATOM 2829 CA SER F 464 56.773 -87.987 -63.460 1.00104.36 C ATOM 2830 CA ARG F 465 54.228 -85.309 -62.545 1.00 94.68 C ATOM 2831 CA GLY F 466 50.468 -85.839 -62.445 1.00 91.17 C ATOM 2832 CA SER F 467 48.379 -85.254 -65.556 1.00 92.02 C ATOM 2833 CA PRO F 468 44.874 -85.830 -66.977 1.00 92.60 C ATOM 2834 CA ALA F 469 46.589 -88.743 -68.733 1.00 90.19 C ATOM 2835 CA GLY F 470 47.031 -90.594 -65.446 1.00 92.46 C ATOM 2836 CA MET F 471 44.527 -89.528 -62.804 1.00 93.39 C ATOM 2837 CA SER F 472 44.731 -92.708 -60.726 1.00 95.69 C ATOM 2838 CA VAL F 473 48.318 -91.813 -59.827 1.00 92.34 C ATOM 2839 CA GLN F 474 47.826 -88.148 -58.916 1.00 91.29 C ATOM 2840 CA PRO F 475 48.259 -87.036 -55.281 1.00 85.81 C ATOM 2841 CA LYS F 476 44.842 -86.565 -53.666 1.00 90.76 C ATOM 2842 CA ASN F 477 43.905 -84.889 -50.383 1.00 87.19 C ATOM 2843 CA TRP F 478 41.299 -87.204 -48.859 1.00 85.43 C ATOM 2844 CA LEU F 479 40.337 -90.873 -48.530 1.00 81.48 C ATOM 2845 CA PRO F 480 37.062 -92.812 -48.961 1.00 88.84 C ATOM 2846 CA GLY F 481 35.004 -93.724 -45.897 1.00 91.86 C ATOM 2847 CA PRO F 482 35.592 -96.687 -43.546 1.00 89.91 C ATOM 2848 CA CYS F 483 34.999-100.251 -44.746 1.00 99.10 C ATOM 2849 CA TYR F 484 33.917-103.594 -43.294 1.00 93.21 C ATOM 2850 CA ARG F 485 33.742-106.027 -46.207 1.00 93.21 C ATOM 2851 CA GLN F 486 30.801-108.417 -46.498 1.00 89.93 C ATOM 2852 CA GLN F 487 30.099-111.405 -48.732 1.00 97.83 C ATOM 2853 CA ARG F 488 28.391-110.886 -52.092 1.00 90.73 C ATOM 2854 CA VAL F 489 25.074-112.427 -53.145 1.00 95.59 C ATOM 2855 CA SER F 490 23.419-112.591 -56.567 1.00101.53 C ATOM 2856 CA LYS F 491 19.652-112.233 -56.961 1.00104.26 C ATOM 2857 CA THR F 492 19.750-115.058 -59.500 1.00110.60 C ATOM 2858 CA LYS F 493 20.151-118.254 -57.472 1.00109.38 C ATOM 2859 CA THR F 494 21.580-119.929 -60.576 1.00113.09 C ATOM 2860 CA ASP F 495 24.550-117.583 -60.185 1.00107.93 C ATOM 2861 CA ASN F 496 25.012-118.255 -56.469 1.00108.45 C ATOM 2862 CA ASN F 497 27.487-120.640 -54.856 1.00100.47 C ATOM 2863 CA ASN F 498 25.993-123.745 -53.239 1.00105.84 C ATOM 2864 CA SER F 499 25.652-124.556 -49.514 1.00108.53 C ATOM 2865 CA ASN F 500 24.057-122.520 -46.716 1.00111.23 C ATOM 2866 CA PHE F 501 26.612-119.807 -45.950 1.00109.50 C ATOM 2867 CA THR F 502 23.901-117.531 -44.558 1.00 96.46 C ATOM 2868 CA TRP F 503 25.427-117.917 -41.096 1.00102.40 C ATOM 2869 CA THR F 504 28.820-119.588 -41.483 1.00102.79 C ATOM 2870 CA GLY F 505 29.653-117.098 -44.228 1.00101.55 C ATOM 2871 CA ALA F 506 28.079-113.845 -43.054 1.00104.30 C ATOM 2872 CA SER F 507 30.054-111.134 -41.260 1.00 96.58 C ATOM 2873 CA LYS F 508 29.433-110.766 -37.525 1.00 92.49 C ATOM 2874 CA TYR F 509 30.975-109.392 -34.328 1.00 92.36 C ATOM 2875 CA ASN F 510 31.803-111.240 -31.106 1.00 91.21 C ATOM 2876 CA LEU F 511 30.390-109.735 -27.912 1.00 88.01 C ATOM 2877 CA ASN F 512 31.063-111.584 -24.650 1.00 94.77 C ATOM 2878 CA GLY F 513 30.982-115.038 -26.219 1.00 98.81 C ATOM 2879 CA ARG F 514 27.660-114.750 -28.029 1.00 95.60 C ATOM 2880 CA GLU F 515 28.356-113.290 -31.469 1.00 94.96 C ATOM 2881 CA SER F 516 25.723-111.416 -33.480 1.00 94.95 C ATOM 2882 CA ILE F 517 25.375-110.934 -37.237 1.00 98.26 C ATOM 2883 CA ILE F 518 25.959-107.496 -38.735 1.00 82.78 C ATOM 2884 CA ASN F 519 22.987-105.892 -40.475 1.00 88.46 C ATOM 2885 CA PRO F 520 23.520-102.663 -42.410 1.00 93.12 C ATOM 2886 CA GLY F 521 26.955-101.957 -40.962 1.00 81.36 C ATOM 2887 CA THR F 522 29.506 -99.467 -42.252 1.00 77.10 C ATOM 2888 CA ALA F 523 27.807 -97.236 -44.819 1.00 81.26 C ATOM 2889 CA MET F 524 29.089 -98.936 -47.971 1.00 87.73 C ATOM 2890 CA ALA F 525 27.768 -99.009 -51.537 1.00 86.68 C ATOM 2891 CA SER F 526 25.568-101.972 -52.470 1.00 96.96 C ATOM 2892 CA HIS F 527 26.690-102.703 -56.030 1.00 91.10 C ATOM 2893 CA LYS F 528 29.250-101.251 -58.435 1.00 96.93 C ATOM 2894 CA ASP F 529 28.977-100.192 -62.081 1.00102.68 C ATOM 2895 CA ASP F 530 26.213-102.007 -63.967 1.00109.44 C ATOM 2896 CA LYS F 531 26.187-105.114 -61.769 1.00 94.49 C ATOM 2897 CA ASP F 532 22.928-104.012 -60.138 1.00 94.39 C ATOM 2898 CA LYS F 533 22.056-107.662 -59.494 1.00100.30 C ATOM 2899 CA PHE F 534 24.431-108.098 -56.550 1.00 94.83 C ATOM 2900 CA PHE F 535 23.935-107.077 -52.921 1.00 93.94 C ATOM 2901 CA PRO F 536 25.567-107.583 -49.493 1.00 92.63 C ATOM 2902 CA MET F 537 24.412-110.687 -47.610 1.00 86.85 C ATOM 2903 CA SER F 538 23.507-108.459 -44.665 1.00 92.95 C ATOM 2904 CA GLY F 539 24.418-104.903 -45.621 1.00 90.33 C ATOM 2905 CA VAL F 540 21.150-103.579 -47.032 1.00 91.26 C ATOM 2906 CA MET F 541 17.687-102.650 -45.765 1.00 98.36 C ATOM 2907 CA ILE F 542 14.996-105.168 -46.711 1.00 95.98 C ATOM 2908 CA PHE F 543 11.318-104.356 -46.203 1.00 92.11 C ATOM 2909 CA GLY F 544 8.332-106.701 -46.292 1.00 92.09 C ATOM 2910 CA LYS F 545 5.570-106.738 -48.890 1.00 89.61 C ATOM 2911 CA GLU F 546 2.146-106.686 -47.227 1.00 90.62 C ATOM 2912 CA SER F 547 1.393-110.348 -47.963 1.00 93.27 C ATOM 2913 CA ALA F 548 4.946-111.599 -47.393 1.00 92.91 C ATOM 2914 CA GLY F 549 5.463-114.464 -44.950 1.00 93.17 C ATOM 2915 CA ALA F 550 7.561-114.642 -41.787 1.00 84.87 C ATOM 2916 CA SER F 551 10.057-117.451 -42.428 1.00 99.42 C ATOM 2917 CA ASN F 552 9.804-118.702 -46.017 1.00103.18 C ATOM 2918 CA THR F 553 9.193-115.961 -48.595 1.00106.88 C ATOM 2919 CA ALA F 554 11.173-115.523 -51.816 1.00 99.01 C ATOM 2920 CA LEU F 555 12.508-112.488 -53.686 1.00100.87 C ATOM 2921 CA ASP F 556 9.123-111.646 -55.194 1.00103.17 C ATOM 2922 CA ASN F 557 7.808-111.026 -51.671 1.00102.91 C ATOM 2923 CA VAL F 558 10.511-108.659 -50.418 1.00 90.41 C ATOM 2924 CA MET F 559 11.959-105.255 -51.287 1.00 87.80 C ATOM 2925 CA ILE F 560 15.715-104.693 -51.155 1.00 91.05 C ATOM 2926 CA THR F 561 17.054-101.142 -50.954 1.00 86.74 C ATOM 2927 CA ASP F 562 19.867-100.083 -53.284 1.00 86.27 C ATOM 2928 CA GLU F 563 22.468 -97.830 -51.657 1.00 87.36 C ATOM 2929 CA GLU F 564 24.010 -96.520 -54.876 1.00 90.94 C ATOM 2930 CA GLU F 565 24.350 -92.731 -54.632 1.00 94.02 C ATOM 2931 CA ILE F 566 27.205 -93.388 -52.198 1.00 84.64 C ATOM 2932 CA LYS F 567 29.724 -94.947 -54.583 1.00 93.72 C ATOM 2933 CA ALA F 568 31.313 -91.504 -54.900 1.00 88.74 C ATOM 2934 CA THR F 569 32.578 -91.356 -51.312 1.00 83.08 C ATOM 2935 CA ASN F 570 32.092 -94.778 -49.731 1.00 87.58 C ATOM 2936 CA PRO F 571 33.633 -98.099 -50.857 1.00 92.56 C ATOM 2937 CA VAL F 572 31.728-101.172 -52.047 1.00 88.62 C ATOM 2938 CA ALA F 573 30.490-103.489 -49.289 1.00 96.79 C ATOM 2939 CA THR F 574 31.489-106.631 -51.197 1.00 86.93 C ATOM 2940 CA GLU F 575 34.871-105.683 -52.667 1.00102.50 C ATOM 2941 CA ARG F 576 38.103-104.763 -50.885 1.00 96.56 C ATOM 2942 CA PHE F 577 39.025-101.380 -49.424 1.00 95.83 C ATOM 2943 CA GLY F 578 42.470-101.364 -51.012 1.00 96.84 C ATOM 2944 CA THR F 579 45.959-102.862 -50.902 1.00100.19 C ATOM 2945 CA VAL F 580 48.789-102.487 -48.380 1.00 97.95 C ATOM 2946 CA ALA F 581 52.485-103.399 -48.328 1.00 88.29 C ATOM 2947 CA VAL F 582 53.499-106.261 -46.031 1.00 94.35 C ATOM 2948 CA ASN F 583 57.301-106.254 -46.294 1.00 91.55 C ATOM 2949 CA LEU F 584 60.476-104.602 -47.593 1.00103.19 C ATOM 2950 CA GLN F 585 62.375-105.124 -50.854 1.00112.11 C ATOM 2951 CA SER F 586 65.971-105.395 -49.633 1.00125.89 C ATOM 2952 CA SER F 587 67.013-108.108 -52.100 1.00129.24 C ATOM 2953 CA SER F 588 63.688-109.713 -51.173 1.00117.58 C ATOM 2954 CA THR F 589 61.098-110.657 -53.788 1.00122.44 C ATOM 2955 CA ASP F 590 58.807-107.652 -53.386 1.00114.11 C ATOM 2956 CA PRO F 591 56.168-106.500 -53.061 1.00110.10 C ATOM 2957 CA ALA F 592 53.598-107.928 -50.648 1.00103.15 C ATOM 2958 CA THR F 593 50.501-105.881 -51.483 1.00100.68 C ATOM 2959 CA GLY F 594 47.726-107.469 -49.427 1.00 97.02 C ATOM 2960 CA ASP F 595 43.991-106.850 -49.749 1.00 98.98 C ATOM 2961 CA VAL F 596 42.181-104.869 -47.053 1.00 98.29 C ATOM 2962 CA HIS F 597 38.796-106.130 -45.872 1.00 94.60 C ATOM 2963 CA VAL F 598 38.467-103.901 -42.811 1.00 96.74 C ATOM 2964 CA MET F 599 39.602-100.308 -42.281 1.00 96.50 C ATOM 2965 CA GLY F 600 38.033 -97.550 -40.191 1.00 91.90 C ATOM 2966 CA ALA F 601 39.412 -94.161 -39.138 1.00 86.88 C ATOM 2967 CA LEU F 602 42.494 -92.552 -40.689 1.00 94.33 C ATOM 2968 CA PRO F 603 42.728 -88.729 -40.687 1.00 81.40 C ATOM 2969 CA GLY F 604 41.342 -87.471 -43.990 1.00 82.64 C ATOM 2970 CA MET F 605 38.394 -89.809 -44.497 1.00 87.48 C ATOM 2971 CA VAL F 606 35.151 -88.555 -46.042 1.00 84.94 C ATOM 2972 CA TRP F 607 31.929 -90.544 -46.351 1.00 81.59 C ATOM 2973 CA GLN F 608 28.149 -90.431 -46.723 1.00 82.89 C ATOM 2974 CA ASP F 609 25.662 -92.084 -44.370 1.00 79.56 C ATOM 2975 CA ARG F 610 22.851 -94.555 -45.021 1.00 77.36 C ATOM 2976 CA ASP F 611 19.813 -93.057 -46.746 1.00 80.90 C ATOM 2977 CA VAL F 612 16.406 -93.054 -45.057 1.00 82.09 C ATOM 2978 CA TYR F 613 13.245 -94.510 -46.586 1.00 83.02 C ATOM 2979 CA LEU F 614 9.511 -93.800 -46.595 1.00 76.74 C ATOM 2980 CA GLN F 615 8.836 -96.925 -44.525 1.00 92.65 C ATOM 2981 CA GLY F 616 12.223 -96.695 -42.832 1.00 84.52 C ATOM 2982 CA PRO F 617 13.141 -95.741 -39.244 1.00 77.83 C ATOM 2983 CA ILE F 618 13.402 -92.130 -38.067 1.00 80.83 C ATOM 2984 CA TRP F 619 15.365 -91.733 -34.835 1.00 74.75 C ATOM 2985 CA ALA F 620 17.278 -93.872 -32.340 1.00 67.13 C ATOM 2986 CA LYS F 621 18.495 -93.294 -28.786 1.00 70.99 C ATOM 2987 CA ILE F 622 22.281 -92.972 -28.687 1.00 77.86 C ATOM 2988 CA PRO F 623 23.534 -95.351 -25.953 1.00 82.28 C ATOM 2989 CA HIS F 624 24.832 -93.453 -22.917 1.00 82.42 C ATOM 2990 CA THR F 625 28.474 -94.470 -22.523 1.00 86.87 C ATOM 2991 CA ASP F 626 31.933 -92.933 -22.153 1.00 82.48 C ATOM 2992 CA GLY F 627 32.308 -92.455 -25.893 1.00 83.78 C ATOM 2993 CA HIS F 628 31.099 -93.151 -29.416 1.00 80.15 C ATOM 2994 CA PHE F 629 31.875 -92.342 -33.050 1.00 81.42 C ATOM 2995 CA HIS F 630 29.691 -90.552 -35.602 1.00 71.79 C ATOM 2996 CA PRO F 631 26.610 -91.701 -33.612 1.00 71.86 C ATOM 2997 CA SER F 632 24.581 -92.051 -36.817 1.00 80.90 C ATOM 2998 CA PRO F 633 22.066 -94.908 -36.403 1.00 80.08 C ATOM 2999 CA LEU F 634 23.395 -97.671 -38.663 1.00 81.85 C ATOM 3000 CA MET F 635 19.822 -98.439 -39.706 1.00 75.46 C ATOM 3001 CA GLY F 636 19.645 -94.837 -40.874 1.00 84.48 C ATOM 3002 CA GLY F 637 17.909 -91.754 -39.526 1.00 76.97 C ATOM 3003 CA PHE F 638 18.943 -89.498 -36.651 1.00 79.74 C ATOM 3004 CA GLY F 639 20.891 -90.200 -33.469 1.00 77.22 C ATOM 3005 CA LEU F 640 19.339 -88.508 -30.448 1.00 77.43 C ATOM 3006 CA LYS F 641 20.818 -88.369 -26.951 1.00 82.65 C ATOM 3007 CA HIS F 642 17.312 -87.432 -25.845 1.00 77.64 C ATOM 3008 CA PRO F 643 14.856 -88.882 -28.406 1.00 86.92 C ATOM 3009 CA PRO F 644 11.032 -88.752 -28.234 1.00 72.79 C ATOM 3010 CA PRO F 645 10.296 -90.476 -24.896 1.00 83.38 C ATOM 3011 CA GLN F 646 8.350 -93.730 -24.681 1.00 77.58 C ATOM 3012 CA ILE F 647 4.603 -93.307 -24.248 1.00 77.61 C ATOM 3013 CA LEU F 648 3.200 -96.211 -22.231 1.00 76.14 C ATOM 3014 CA ILE F 649 -0.491 -97.087 -21.940 1.00 72.49 C ATOM 3015 CA LYS F 650 -2.354 -99.676 -19.857 1.00 76.89 C ATOM 3016 CA ASN F 651 -5.926-100.737 -19.099 1.00 78.51 C ATOM 3017 CA THR F 652 -6.784-100.439 -15.408 1.00 81.13 C ATOM 3018 CA PRO F 653 -7.739-103.870 -13.996 1.00 79.31 C ATOM 3019 CA VAL F 654 -11.326-104.168 -12.767 1.00 77.66 C ATOM 3020 CA PRO F 655 -11.671-107.036 -10.245 1.00 89.69 C ATOM 3021 CA ALA F 656 -14.774-109.221 -10.559 1.00 92.36 C ATOM 3022 CA ASN F 657 -17.098-110.029 -7.655 1.00 91.93 C ATOM 3023 CA PRO F 658 -14.981-110.894 -4.573 1.00 87.11 C ATOM 3024 CA PRO F 659 -15.921-113.501 -1.913 1.00 89.54 C ATOM 3025 CA ALA F 660 -17.958-112.816 1.232 1.00 85.26 C ATOM 3026 CA GLU F 661 -15.051-113.342 3.626 1.00 84.90 C ATOM 3027 CA PHE F 662 -11.449-112.102 3.613 1.00 93.30 C ATOM 3028 CA SER F 663 -8.654-113.927 1.786 1.00 92.82 C ATOM 3029 CA ALA F 664 -5.093-112.579 1.804 1.00 90.43 C ATOM 3030 CA THR F 665 -4.413-114.613 -1.339 1.00 92.63 C ATOM 3031 CA LYS F 666 -3.413-112.749 -4.500 1.00 91.09 C ATOM 3032 CA PHE F 667 -6.560-111.625 -6.313 1.00 87.39 C ATOM 3033 CA ALA F 668 -7.019-113.183 -9.757 1.00 90.56 C ATOM 3034 CA SER F 669 -10.689-112.730 -10.694 1.00 89.26 C ATOM 3035 CA PHE F 670 -10.725-109.796 -13.117 1.00 90.02 C ATOM 3036 CA ILE F 671 -13.354-108.531 -15.552 1.00 85.03 C ATOM 3037 CA THR F 672 -12.032-108.926 -19.094 1.00 95.18 C ATOM 3038 CA GLN F 673 -12.191-105.675 -21.056 1.00 91.70 C ATOM 3039 CA TYR F 674 -10.353-103.653 -23.700 1.00 87.03 C ATOM 3040 CA SER F 675 -10.136-100.047 -24.893 1.00 85.66 C ATOM 3041 CA THR F 676 -10.030 -98.051 -28.120 1.00 84.66 C ATOM 3042 CA GLY F 677 -9.528 -94.446 -29.182 1.00 74.82 C ATOM 3043 CA GLN F 678 -7.799 -92.025 -31.527 1.00 74.28 C ATOM 3044 CA VAL F 679 -4.326 -90.511 -31.341 1.00 73.02 C ATOM 3045 CA SER F 680 -2.827 -87.415 -32.955 1.00 77.41 C ATOM 3046 CA VAL F 681 0.824 -86.711 -33.730 1.00 76.80 C ATOM 3047 CA GLU F 682 2.107 -83.378 -35.025 1.00 79.93 C ATOM 3048 CA ILE F 683 5.697 -82.901 -36.161 1.00 84.20 C ATOM 3049 CA GLU F 684 7.368 -79.794 -37.550 1.00 81.84 C ATOM 3050 CA TRP F 685 10.168 -80.554 -40.007 1.00 76.20 C ATOM 3051 CA GLU F 686 12.840 -78.008 -40.903 1.00 80.75 C ATOM 3052 CA LEU F 687 13.800 -78.170 -44.573 1.00 80.53 C ATOM 3053 CA GLN F 688 16.919 -77.055 -46.420 1.00 81.54 C ATOM 3054 CA LYS F 689 16.235 -75.637 -49.883 1.00 83.86 C ATOM 3055 CA GLU F 690 18.690 -76.468 -52.671 1.00 88.12 C ATOM 3056 CA ASN F 691 21.011 -73.908 -54.249 1.00 88.24 C ATOM 3057 CA SER F 692 22.548 -75.388 -57.392 1.00 90.88 C ATOM 3058 CA LYS F 693 23.521 -73.628 -60.617 1.00 82.15 C ATOM 3059 CA ARG F 694 23.392 -76.998 -62.372 1.00 82.37 C ATOM 3060 CA TRP F 695 22.306 -76.362 -65.956 1.00 76.12 C ATOM 3061 CA ASN F 696 21.023 -79.786 -67.017 1.00 78.54 C ATOM 3062 CA PRO F 697 17.820 -81.274 -65.518 1.00 75.51 C ATOM 3063 CA GLU F 698 17.836 -83.370 -62.340 1.00 86.63 C ATOM 3064 CA VAL F 699 16.757 -86.937 -61.588 1.00 74.30 C ATOM 3065 CA GLN F 700 13.278 -86.993 -60.053 1.00 80.52 C ATOM 3066 CA TYR F 701 11.162 -89.772 -58.581 1.00 82.46 C ATOM 3067 CA THR F 702 8.075 -90.154 -60.751 1.00 82.07 C ATOM 3068 CA SER F 703 5.200 -92.539 -61.429 1.00 84.66 C ATOM 3069 CA ASN F 704 4.991 -94.634 -64.588 1.00 91.09 C ATOM 3070 CA TYR F 705 2.755 -92.489 -66.793 1.00 88.29 C ATOM 3071 CA ALA F 706 2.072 -95.662 -68.779 1.00 96.20 C ATOM 3072 CA LYS F 707 -1.279 -97.454 -68.633 1.00 90.04 C ATOM 3073 CA SER F 708 -1.716 -99.788 -65.650 1.00 93.42 C ATOM 3074 CA ALA F 709 -4.401-101.832 -63.890 1.00 95.10 C ATOM 3075 CA ASN F 710 -3.191-100.812 -60.430 1.00 94.22 C ATOM 3076 CA VAL F 711 -2.313 -97.318 -59.219 1.00 91.83 C ATOM 3077 CA ASP F 712 0.814 -97.202 -57.060 1.00 92.85 C ATOM 3078 CA PHE F 713 0.264 -96.731 -53.320 1.00 87.79 C ATOM 3079 CA THR F 714 -3.491 -97.318 -53.309 1.00 88.48 C ATOM 3080 CA VAL F 715 -5.958-100.081 -52.470 1.00 90.43 C ATOM 3081 CA ASP F 716 -7.075-103.174 -54.371 1.00 97.75 C ATOM 3082 CA ASN F 717 -10.610-104.418 -55.017 1.00 97.41 C ATOM 3083 CA ASN F 718 -10.470-106.180 -51.644 1.00 97.49 C ATOM 3084 CA GLY F 719 -9.467-102.927 -49.959 1.00 98.32 C ATOM 3085 CA LEU F 720 -5.835-103.223 -48.899 1.00 91.65 C ATOM 3086 CA TYR F 721 -3.129-100.554 -48.904 1.00 89.02 C ATOM 3087 CA THR F 722 0.119-101.708 -50.512 1.00 84.00 C ATOM 3088 CA GLU F 723 3.424 -99.876 -50.904 1.00 85.53 C ATOM 3089 CA PRO F 724 4.886-100.781 -54.342 1.00 75.75 C ATOM 3090 CA ARG F 725 8.520-100.198 -53.336 1.00 88.44 C ATOM 3091 CA PRO F 726 10.825 -98.383 -50.880 1.00 95.77 C ATOM 3092 CA ILE F 727 11.862 -94.812 -51.708 1.00 87.49 C ATOM 3093 CA GLY F 728 15.188 -93.141 -50.958 1.00 83.23 C ATOM 3094 CA THR F 729 15.745 -89.394 -50.649 1.00 82.54 C ATOM 3095 CA ARG F 730 18.790 -88.816 -52.849 1.00 86.94 C ATOM 3096 CA TYR F 731 17.740 -87.505 -56.263 1.00 79.40 C ATOM 3097 CA LEU F 732 18.972 -83.904 -56.400 1.00 81.08 C ATOM 3098 CA THR F 733 22.658 -83.207 -57.010 1.00 88.06 C ATOM 3099 CA ARG F 734 25.414 -81.120 -55.426 1.00 80.20 C ATOM 3100 CA PRO F 735 29.126 -80.609 -56.192 1.00 75.22 C ATOM 3101 CA LEU F 736 31.396 -82.581 -53.860 1.00 87.60 C TER 3102 LEU F 736 ATOM 3103 CA VAL G 221 -8.985 -56.186 74.002 1.00 87.43 C ATOM 3104 CA GLY G 222 -9.949 -59.105 71.773 1.00 84.89 C ATOM 3105 CA ASN G 223 -7.241 -58.489 69.192 1.00 80.04 C ATOM 3106 CA ALA G 224 -3.700 -59.876 69.167 1.00 78.12 C ATOM 3107 CA SER G 225 -1.055 -57.259 69.947 1.00 68.27 C ATOM 3108 CA GLY G 226 1.671 -59.074 68.014 1.00 76.45 C ATOM 3109 CA ASN G 227 2.824 -62.283 66.338 1.00 79.88 C ATOM 3110 CA TRP G 228 5.383 -64.966 67.178 1.00 82.18 C ATOM 3111 CA HIS G 229 8.514 -63.830 65.344 1.00 84.56 C ATOM 3112 CA CYS G 230 11.335 -66.316 65.931 1.00 85.09 C ATOM 3113 CA ASP G 231 13.783 -67.439 63.244 1.00 77.31 C ATOM 3114 CA SER G 232 17.233 -66.975 61.704 1.00 80.67 C ATOM 3115 CA THR G 233 18.294 -65.659 58.298 1.00 82.04 C ATOM 3116 CA TRP G 234 21.718 -66.064 56.697 1.00 84.50 C ATOM 3117 CA LEU G 235 22.675 -63.321 54.243 1.00 88.76 C ATOM 3118 CA GLY G 236 26.239 -63.554 52.948 1.00 82.47 C ATOM 3119 CA ASP G 237 28.174 -61.275 55.289 1.00 82.68 C ATOM 3120 CA ARG G 238 25.298 -60.802 57.733 1.00 84.16 C ATOM 3121 CA VAL G 239 22.968 -62.894 59.883 1.00 77.72 C ATOM 3122 CA ILE G 240 19.708 -61.916 61.576 1.00 84.85 C ATOM 3123 CA THR G 241 18.435 -63.712 64.676 1.00 79.28 C ATOM 3124 CA THR G 242 14.962 -63.181 66.117 1.00 79.70 C ATOM 3125 CA SER G 243 13.841 -64.756 69.390 1.00 82.28 C ATOM 3126 CA THR G 244 10.474 -64.796 71.155 1.00 81.75 C ATOM 3127 CA ARG G 245 9.708 -66.053 74.660 1.00 81.63 C ATOM 3128 CA THR G 246 6.747 -66.051 77.043 1.00 77.06 C ATOM 3129 CA TRP G 247 7.405 -64.145 80.266 1.00 78.97 C ATOM 3130 CA ALA G 248 5.715 -63.818 83.658 1.00 80.63 C ATOM 3131 CA LEU G 249 6.008 -60.949 86.140 1.00 83.65 C ATOM 3132 CA PRO G 250 4.811 -61.053 89.782 1.00 89.42 C ATOM 3133 CA THR G 251 4.517 -58.080 92.146 1.00 86.85 C ATOM 3134 CA TYR G 252 7.825 -57.493 93.934 1.00 83.71 C ATOM 3135 CA ASN G 253 8.318 -56.155 97.461 1.00 84.72 C ATOM 3136 CA ASN G 254 4.573 -55.489 97.559 1.00 83.82 C ATOM 3137 CA HIS G 255 4.970 -52.257 95.575 1.00 88.25 C ATOM 3138 CA LEU G 256 7.711 -51.094 97.948 1.00 79.45 C ATOM 3139 CA TYR G 257 11.322 -49.938 97.879 1.00 88.79 C ATOM 3140 CA LYS G 258 13.461 -51.471 100.624 1.00 89.59 C ATOM 3141 CA GLN G 259 16.868 -50.658 102.098 1.00 88.17 C ATOM 3142 CA ILE G 260 19.154 -53.695 102.106 1.00 86.68 C ATOM 3143 CA SER G 261 22.601 -54.350 103.569 1.00100.12 C ATOM 3144 CA SER G 262 24.889 -56.917 105.189 1.00104.99 C ATOM 3145 CA ALA G 263 24.010 -55.482 108.598 1.00101.57 C ATOM 3146 CA SER G 264 23.375 -58.164 111.221 1.00105.13 C ATOM 3147 CA THR G 265 24.417 -61.155 109.112 1.00107.80 C ATOM 3148 CA GLY G 266 27.351 -63.500 108.540 1.00102.20 C ATOM 3149 CA ALA G 267 29.361 -60.273 108.529 1.00102.53 C ATOM 3150 CA SER G 268 32.776 -60.694 106.893 1.00 99.62 C ATOM 3151 CA ASN G 269 34.354 -57.340 106.045 1.00106.83 C ATOM 3152 CA ASP G 270 34.862 -58.650 102.510 1.00100.71 C ATOM 3153 CA ASN G 271 31.182 -59.304 101.805 1.00 94.41 C ATOM 3154 CA HIS G 272 29.535 -56.153 103.151 1.00 95.38 C ATOM 3155 CA TYR G 273 27.064 -54.357 100.885 1.00100.79 C ATOM 3156 CA PHE G 274 24.536 -51.516 100.891 1.00 91.18 C ATOM 3157 CA GLY G 275 21.798 -50.984 98.317 1.00 84.35 C ATOM 3158 CA TYR G 276 18.060 -51.010 97.681 1.00 80.93 C ATOM 3159 CA SER G 277 15.352 -53.348 96.385 1.00 82.96 C ATOM 3160 CA THR G 278 12.908 -52.058 93.771 1.00 86.65 C ATOM 3161 CA PRO G 279 9.418 -53.385 92.915 1.00 80.91 C ATOM 3162 CA TRP G 280 10.600 -53.385 89.293 1.00 81.47 C ATOM 3163 CA GLY G 281 11.598 -56.245 87.014 1.00 79.69 C ATOM 3164 CA TYR G 282 13.910 -56.189 84.001 1.00 83.19 C ATOM 3165 CA PHE G 283 14.401 -57.928 80.658 1.00 81.19 C ATOM 3166 CA ASP G 284 17.821 -59.428 79.974 1.00 83.29 C ATOM 3167 CA PHE G 285 19.226 -61.399 77.048 1.00 86.62 C ATOM 3168 CA ASN G 286 22.962 -60.938 77.579 1.00 79.17 C ATOM 3169 CA ARG G 287 23.438 -64.648 76.865 1.00 79.03 C ATOM 3170 CA PHE G 288 24.329 -65.883 73.377 1.00 83.76 C ATOM 3171 CA HIS G 289 22.027 -68.912 73.468 1.00 84.15 C ATOM 3172 CA CYS G 290 19.162 -66.430 73.787 1.00 84.16 C ATOM 3173 CA HIS G 291 19.566 -65.658 70.089 1.00 81.29 C ATOM 3174 CA PHE G 292 21.628 -68.271 68.253 1.00 81.89 C ATOM 3175 CA SER G 293 20.523 -71.891 68.062 1.00 83.53 C ATOM 3176 CA PRO G 294 23.021 -74.747 68.521 1.00 74.62 C ATOM 3177 CA ARG G 295 22.993 -75.323 64.753 1.00 80.86 C ATOM 3178 CA ASP G 296 23.290 -71.594 64.050 1.00 82.39 C ATOM 3179 CA TRP G 297 26.105 -71.341 66.583 1.00 79.89 C ATOM 3180 CA GLN G 298 27.801 -74.118 64.616 1.00 82.00 C ATOM 3181 CA ARG G 299 27.428 -72.443 61.220 1.00 79.80 C ATOM 3182 CA LEU G 300 28.900 -69.258 62.661 1.00 75.54 C ATOM 3183 CA ILE G 301 31.882 -71.081 64.158 1.00 78.15 C ATOM 3184 CA ASN G 302 32.948 -73.379 61.320 1.00 80.56 C ATOM 3185 CA ASN G 303 32.798 -70.668 58.651 1.00 75.66 C ATOM 3186 CA ASN G 304 33.601 -67.257 60.151 1.00 80.40 C ATOM 3187 CA TRP G 305 36.818 -65.648 61.397 1.00 84.36 C ATOM 3188 CA GLY G 306 34.784 -63.141 63.392 1.00 77.56 C ATOM 3189 CA PHE G 307 31.458 -61.465 64.096 1.00 74.95 C ATOM 3190 CA ARG G 308 29.855 -58.503 65.870 1.00 77.72 C ATOM 3191 CA PRO G 309 26.495 -57.008 66.922 1.00 74.40 C ATOM 3192 CA LYS G 310 24.934 -54.323 64.706 1.00 75.43 C ATOM 3193 CA ARG G 311 21.268 -53.431 65.191 1.00 80.58 C ATOM 3194 CA LEU G 312 18.629 -54.285 67.787 1.00 80.28 C ATOM 3195 CA ASN G 313 14.836 -54.452 67.732 1.00 78.89 C ATOM 3196 CA PHE G 314 12.892 -55.039 70.949 1.00 74.33 C ATOM 3197 CA LYS G 315 9.173 -55.830 71.027 1.00 74.95 C ATOM 3198 CA LEU G 316 6.760 -56.217 73.936 1.00 71.50 C ATOM 3199 CA PHE G 317 3.243 -57.422 73.161 1.00 72.26 C ATOM 3200 CA ASN G 318 0.205 -59.483 74.182 1.00 72.65 C ATOM 3201 CA ILE G 319 0.042 -58.018 77.680 1.00 73.99 C ATOM 3202 CA GLN G 320 -2.014 -60.253 79.958 1.00 82.22 C ATOM 3203 CA VAL G 321 -2.621 -58.889 83.454 1.00 84.76 C ATOM 3204 CA LYS G 322 -4.102 -61.586 85.692 1.00 92.15 C ATOM 3205 CA GLU G 323 -5.754 -60.944 89.058 1.00 99.03 C ATOM 3206 CA VAL G 324 -5.566 -63.598 91.782 1.00108.47 C ATOM 3207 CA THR G 325 -7.539 -64.202 94.986 1.00113.73 C ATOM 3208 CA THR G 326 -7.524 -67.020 97.543 1.00129.49 C ATOM 3209 CA ASN G 327 -9.856 -68.164 100.331 1.00135.48 C ATOM 3210 CA ASP G 328 -10.233 -71.285 102.480 1.00140.31 C ATOM 3211 CA GLY G 329 -7.979 -73.271 100.161 1.00135.19 C ATOM 3212 CA VAL G 330 -9.847 -72.043 97.097 1.00131.71 C ATOM 3213 CA THR G 331 -7.548 -70.214 94.678 1.00120.95 C ATOM 3214 CA THR G 332 -9.153 -68.600 91.631 1.00105.63 C ATOM 3215 CA ILE G 333 -7.452 -66.435 89.005 1.00101.99 C ATOM 3216 CA ALA G 334 -9.274 -63.818 86.926 1.00101.22 C ATOM 3217 CA ASN G 335 -8.608 -61.186 84.264 1.00 85.92 C ATOM 3218 CA ASN G 336 -8.211 -57.550 85.268 1.00 89.43 C ATOM 3219 CA LEU G 337 -8.896 -56.104 81.820 1.00 78.14 C ATOM 3220 CA THR G 338 -8.694 -52.528 83.100 1.00 79.13 C ATOM 3221 CA SER G 339 -5.149 -52.925 84.425 1.00 83.86 C ATOM 3222 CA THR G 340 -1.813 -51.561 83.231 1.00 75.44 C ATOM 3223 CA VAL G 341 1.849 -52.543 83.363 1.00 80.60 C ATOM 3224 CA GLN G 342 4.542 -49.864 83.215 1.00 81.48 C ATOM 3225 CA VAL G 343 7.619 -50.083 80.985 1.00 79.73 C ATOM 3226 CA PHE G 344 10.547 -47.790 80.210 1.00 81.50 C ATOM 3227 CA SER G 345 14.093 -47.922 78.847 1.00 79.73 C ATOM 3228 CA ASP G 346 17.056 -46.356 80.631 1.00 88.45 C ATOM 3229 CA SER G 347 18.485 -45.104 77.338 1.00 86.00 C ATOM 3230 CA GLU G 348 20.509 -42.441 79.148 1.00 87.95 C ATOM 3231 CA TYR G 349 22.262 -44.873 81.487 1.00 81.48 C ATOM 3232 CA GLN G 350 21.094 -42.869 84.493 1.00 81.63 C ATOM 3233 CA LEU G 351 20.316 -46.015 86.490 1.00 84.11 C ATOM 3234 CA PRO G 352 22.855 -48.549 87.842 1.00 77.17 C ATOM 3235 CA TYR G 353 23.688 -51.017 85.060 1.00 80.18 C ATOM 3236 CA VAL G 354 23.404 -54.595 86.331 1.00 80.70 C ATOM 3237 CA LEU G 355 23.692 -56.560 83.080 1.00 88.05 C ATOM 3238 CA GLY G 356 27.486 -56.657 83.207 1.00 90.92 C ATOM 3239 CA SER G 357 27.279 -59.269 85.951 1.00 86.66 C ATOM 3240 CA ALA G 358 26.485 -62.723 84.562 1.00 84.95 C ATOM 3241 CA HIS G 359 23.162 -63.141 86.371 1.00 85.50 C ATOM 3242 CA GLN G 360 20.291 -65.538 85.722 1.00 91.54 C ATOM 3243 CA GLY G 361 16.786 -64.750 84.495 1.00 86.95 C ATOM 3244 CA CYS G 362 17.609 -64.238 80.832 1.00 85.44 C ATOM 3245 CA LEU G 363 15.538 -65.561 77.945 1.00 88.95 C ATOM 3246 CA PRO G 364 15.419 -69.389 78.016 1.00 78.15 C ATOM 3247 CA PRO G 365 17.721 -70.979 75.402 1.00 86.92 C ATOM 3248 CA PHE G 366 14.740 -73.181 74.519 1.00 81.85 C ATOM 3249 CA PRO G 367 11.902 -71.286 72.760 1.00 79.85 C ATOM 3250 CA ALA G 368 9.073 -73.347 74.279 1.00 82.28 C ATOM 3251 CA ASP G 369 10.298 -72.585 77.807 1.00 79.05 C ATOM 3252 CA VAL G 370 8.651 -69.941 79.994 1.00 73.92 C ATOM 3253 CA PHE G 371 10.610 -67.661 82.333 1.00 79.66 C ATOM 3254 CA MET G 372 10.116 -65.070 85.064 1.00 75.17 C ATOM 3255 CA ILE G 373 11.315 -61.473 84.978 1.00 80.30 C ATOM 3256 CA PRO G 374 14.272 -60.946 87.358 1.00 82.89 C ATOM 3257 CA GLN G 375 13.839 -58.325 90.089 1.00 85.98 C ATOM 3258 CA TYR G 376 15.907 -55.144 89.846 1.00 83.18 C ATOM 3259 CA GLY G 377 18.315 -54.307 92.660 1.00 84.04 C ATOM 3260 CA TYR G 378 21.279 -51.944 92.828 1.00 81.81 C ATOM 3261 CA LEU G 379 24.146 -51.100 95.183 1.00 85.50 C ATOM 3262 CA THR G 380 25.927 -47.907 96.237 1.00 89.08 C ATOM 3263 CA LEU G 381 28.902 -46.602 98.225 1.00 90.64 C ATOM 3264 CA ASN G 382 29.001 -48.854 101.283 1.00 97.15 C ATOM 3265 CA ASN G 383 31.204 -48.714 104.375 1.00103.71 C ATOM 3266 CA GLY G 384 30.856 -52.103 106.045 1.00 95.45 C ATOM 3267 CA SER G 385 27.091 -52.606 106.107 1.00103.37 C ATOM 3268 CA GLN G 386 26.904 -48.836 106.551 1.00 96.52 C ATOM 3269 CA ALA G 387 26.482 -46.276 103.766 1.00 94.26 C ATOM 3270 CA VAL G 388 28.085 -42.847 103.422 1.00 90.89 C ATOM 3271 CA GLY G 389 26.761 -39.402 102.520 1.00 86.88 C ATOM 3272 CA ARG G 390 27.796 -39.598 98.882 1.00 81.08 C ATOM 3273 CA SER G 391 25.657 -42.704 98.361 1.00 89.99 C ATOM 3274 CA SER G 392 22.862 -42.644 95.779 1.00 88.43 C ATOM 3275 CA PHE G 393 19.241 -43.760 96.113 1.00 81.93 C ATOM 3276 CA TYR G 394 17.325 -43.984 92.838 1.00 84.33 C ATOM 3277 CA CYS G 395 13.555 -44.101 92.354 1.00 83.92 C ATOM 3278 CA LEU G 396 12.385 -45.771 89.146 1.00 86.06 C ATOM 3279 CA GLU G 397 9.005 -44.093 89.625 1.00 84.80 C ATOM 3280 CA TYR G 398 10.721 -40.782 88.897 1.00 80.68 C ATOM 3281 CA PHE G 399 11.145 -41.926 85.296 1.00 86.36 C ATOM 3282 CA PRO G 400 8.603 -41.301 82.525 1.00 83.96 C ATOM 3283 CA SER G 401 7.171 -44.726 81.674 1.00 86.35 C ATOM 3284 CA GLN G 402 4.642 -46.046 79.160 1.00 78.54 C ATOM 3285 CA MET G 403 1.596 -47.702 80.715 1.00 74.47 C ATOM 3286 CA LEU G 404 0.111 -50.615 78.776 1.00 79.66 C ATOM 3287 CA ARG G 405 -3.256 -52.367 78.972 1.00 75.72 C ATOM 3288 CA THR G 406 -4.155 -55.776 77.536 1.00 72.09 C ATOM 3289 CA GLY G 407 -4.453 -54.312 74.037 1.00 73.97 C ATOM 3290 CA ASN G 408 -1.260 -52.248 74.078 1.00 68.18 C ATOM 3291 CA ASN G 409 2.377 -52.931 73.192 1.00 72.38 C ATOM 3292 CA PHE G 410 5.913 -51.544 73.385 1.00 67.79 C ATOM 3293 CA THR G 411 8.623 -51.321 70.728 1.00 73.91 C ATOM 3294 CA PHE G 412 12.237 -50.125 70.848 1.00 69.53 C ATOM 3295 CA SER G 413 15.225 -49.949 68.500 1.00 71.48 C ATOM 3296 CA TYR G 414 18.930 -49.797 69.353 1.00 70.78 C ATOM 3297 CA THR G 415 22.169 -49.440 67.388 1.00 70.52 C ATOM 3298 CA PHE G 416 25.352 -51.097 68.649 1.00 74.73 C ATOM 3299 CA GLU G 417 28.459 -48.911 68.594 1.00 80.23 C ATOM 3300 CA ASP G 418 31.497 -49.769 66.472 1.00 89.81 C ATOM 3301 CA VAL G 419 33.512 -52.575 68.088 1.00 89.98 C ATOM 3302 CA PRO G 420 36.194 -55.044 66.878 1.00 75.84 C ATOM 3303 CA PHE G 421 35.168 -58.500 65.659 1.00 81.45 C ATOM 3304 CA HIS G 422 35.413 -61.395 68.101 1.00 83.97 C ATOM 3305 CA SER G 423 38.281 -63.808 67.490 1.00 82.50 C ATOM 3306 CA SER G 424 36.575 -66.893 66.080 1.00 80.64 C ATOM 3307 CA TYR G 425 39.929 -68.149 64.850 1.00 81.02 C ATOM 3308 CA ALA G 426 42.948 -70.019 66.188 1.00 84.15 C ATOM 3309 CA HIS G 427 46.512 -69.073 65.280 1.00 83.34 C ATOM 3310 CA SER G 428 48.544 -71.481 63.147 1.00 86.30 C ATOM 3311 CA GLN G 429 51.813 -70.163 64.569 1.00 81.33 C ATOM 3312 CA SER G 430 53.236 -69.532 68.037 1.00 86.72 C ATOM 3313 CA LEU G 431 54.659 -66.076 68.773 1.00 86.97 C ATOM 3314 CA ASP G 432 58.043 -67.676 69.482 1.00 88.00 C ATOM 3315 CA ARG G 433 57.971 -69.632 66.218 1.00 87.01 C ATOM 3316 CA LEU G 434 57.656 -67.230 63.273 1.00 81.03 C ATOM 3317 CA MET G 435 61.152 -67.186 61.766 1.00 81.13 C ATOM 3318 CA ASN G 436 62.276 -69.205 58.751 1.00 79.62 C ATOM 3319 CA PRO G 437 63.544 -72.666 59.810 1.00 86.44 C ATOM 3320 CA LEU G 438 65.969 -72.679 56.866 1.00 85.33 C ATOM 3321 CA ILE G 439 67.839 -69.383 57.160 1.00 80.42 C ATOM 3322 CA ASP G 440 70.231 -68.047 59.793 1.00 89.62 C ATOM 3323 CA GLN G 441 70.150 -64.517 61.202 1.00 80.64 C ATOM 3324 CA TYR G 442 72.632 -61.722 60.531 1.00 84.18 C ATOM 3325 CA LEU G 443 72.447 -60.952 64.247 1.00 87.20 C ATOM 3326 CA TYR G 444 74.737 -62.337 66.948 1.00 95.36 C ATOM 3327 CA TYR G 445 74.444 -62.938 70.690 1.00 99.46 C ATOM 3328 CA LEU G 446 76.567 -64.020 73.654 1.00103.20 C ATOM 3329 CA ASN G 447 76.853 -67.770 73.087 1.00104.68 C ATOM 3330 CA ARG G 448 79.252 -68.928 75.803 1.00110.18 C ATOM 3331 CA THR G 449 80.842 -67.035 78.690 1.00115.15 C ATOM 3332 CA GLN G 450 82.668 -70.010 80.204 1.00118.71 C ATOM 3333 CA ASN G 451 84.901 -70.974 77.275 1.00126.46 C ATOM 3334 CA GLN G 452 85.744 -74.670 77.127 1.00141.91 C ATOM 3335 CA SER G 453 89.272 -75.729 76.168 1.00145.17 C ATOM 3336 CA GLY G 454 90.462 -78.209 78.783 1.00143.64 C ATOM 3337 CA SER G 455 91.126 -75.762 81.604 1.00141.83 C ATOM 3338 CA ALA G 456 87.718 -76.501 83.128 1.00144.54 C ATOM 3339 CA GLN G 457 87.030 -72.769 83.417 1.00131.95 C ATOM 3340 CA ASN G 458 88.637 -69.852 81.584 1.00126.59 C ATOM 3341 CA LYS G 459 86.112 -67.006 81.316 1.00126.09 C ATOM 3342 CA ASP G 460 86.319 -65.500 77.815 1.00124.08 C ATOM 3343 CA LEU G 461 83.473 -64.172 75.657 1.00106.64 C ATOM 3344 CA LEU G 462 82.083 -65.911 72.568 1.00100.55 C ATOM 3345 CA PHE G 463 79.188 -65.044 70.255 1.00100.99 C ATOM 3346 CA SER G 464 77.093 -66.896 67.674 1.00106.98 C ATOM 3347 CA ARG G 465 74.343 -66.023 65.192 1.00 97.44 C ATOM 3348 CA GLY G 466 70.804 -67.401 65.301 1.00 87.25 C ATOM 3349 CA SER G 467 69.960 -70.615 63.473 1.00 86.13 C ATOM 3350 CA PRO G 468 67.202 -73.249 63.146 1.00 87.14 C ATOM 3351 CA ALA G 469 69.484 -75.229 65.471 1.00 86.95 C ATOM 3352 CA GLY G 470 68.746 -72.871 68.358 1.00 91.68 C ATOM 3353 CA MET G 471 65.452 -71.035 67.959 1.00 92.31 C ATOM 3354 CA SER G 472 64.952 -70.284 71.658 1.00 95.11 C ATOM 3355 CA VAL G 473 67.962 -67.958 71.524 1.00 98.29 C ATOM 3356 CA GLN G 474 67.113 -66.039 68.347 1.00 94.50 C ATOM 3357 CA PRO G 475 66.200 -62.333 68.573 1.00 90.52 C ATOM 3358 CA LYS G 476 62.423 -61.923 68.295 1.00 87.44 C ATOM 3359 CA ASN G 477 60.346 -58.789 67.725 1.00 83.84 C ATOM 3360 CA TRP G 478 57.403 -59.168 70.105 1.00 77.71 C ATOM 3361 CA LEU G 479 56.450 -60.499 73.539 1.00 86.88 C ATOM 3362 CA PRO G 480 53.583 -62.676 74.844 1.00 86.72 C ATOM 3363 CA GLY G 481 50.584 -61.022 76.495 1.00 89.51 C ATOM 3364 CA PRO G 482 50.342 -59.822 80.123 1.00 87.52 C ATOM 3365 CA CYS G 483 50.267 -62.326 82.985 1.00 97.67 C ATOM 3366 CA TYR G 484 48.792 -62.616 86.475 1.00 94.55 C ATOM 3367 CA ARG G 485 49.718 -66.073 87.759 1.00 91.60 C ATOM 3368 CA GLN G 486 47.118 -68.172 89.568 1.00 92.25 C ATOM 3369 CA GLN G 487 47.308 -71.414 91.534 1.00 98.33 C ATOM 3370 CA ARG G 488 46.912 -74.741 89.734 1.00 95.18 C ATOM 3371 CA VAL G 489 44.218 -77.333 90.450 1.00 94.28 C ATOM 3372 CA SER G 490 43.901 -80.934 89.269 1.00101.90 C ATOM 3373 CA LYS G 491 40.515 -82.433 88.382 1.00101.48 C ATOM 3374 CA THR G 492 41.562 -85.612 90.185 1.00105.27 C ATOM 3375 CA LYS G 493 41.267 -84.833 93.898 1.00108.99 C ATOM 3376 CA THR G 494 43.737 -87.645 94.584 1.00110.17 C ATOM 3377 CA ASP G 495 46.329 -85.465 92.852 1.00106.27 C ATOM 3378 CA ASN G 496 45.446 -82.307 94.780 1.00109.48 C ATOM 3379 CA ASN G 497 47.221 -80.900 97.826 1.00103.75 C ATOM 3380 CA ASN G 498 45.296 -81.099 101.106 1.00108.60 C ATOM 3381 CA SER G 499 43.658 -78.254 103.076 1.00111.69 C ATOM 3382 CA ASN G 500 41.134 -75.641 101.935 1.00112.65 C ATOM 3383 CA PHE G 501 43.203 -73.146 99.940 1.00105.97 C ATOM 3384 CA THR G 502 40.132 -72.053 97.980 1.00 99.53 C ATOM 3385 CA TRP G 503 40.324 -68.652 99.666 1.00101.38 C ATOM 3386 CA THR G 504 43.661 -68.423 101.478 1.00107.12 C ATOM 3387 CA GLY G 505 45.382 -69.649 98.321 1.00102.99 C ATOM 3388 CA ALA G 506 43.437 -68.013 95.497 1.00105.09 C ATOM 3389 CA SER G 507 44.589 -64.822 93.783 1.00 93.98 C ATOM 3390 CA LYS G 508 42.666 -61.652 94.622 1.00 97.44 C ATOM 3391 CA TYR G 509 42.937 -57.857 94.585 1.00 94.23 C ATOM 3392 CA ASN G 510 42.591 -55.419 97.484 1.00 91.74 C ATOM 3393 CA LEU G 511 40.100 -52.587 96.993 1.00 92.15 C ATOM 3394 CA ASN G 512 39.589 -50.166 99.891 1.00 96.24 C ATOM 3395 CA GLY G 513 40.134 -52.780 102.586 1.00 95.40 C ATOM 3396 CA ARG G 514 37.679 -55.390 101.338 1.00 96.14 C ATOM 3397 CA GLU G 515 39.536 -57.633 98.895 1.00 90.81 C ATOM 3398 CA SER G 516 37.767 -59.620 96.175 1.00 96.45 C ATOM 3399 CA ILE G 517 38.783 -62.842 94.424 1.00 98.54 C ATOM 3400 CA ILE G 518 39.809 -62.736 90.769 1.00 87.94 C ATOM 3401 CA ASN G 519 37.630 -64.695 88.351 1.00 88.38 C ATOM 3402 CA PRO G 520 38.763 -65.059 84.739 1.00 89.52 C ATOM 3403 CA GLY G 521 41.439 -62.373 84.957 1.00 74.53 C ATOM 3404 CA THR G 522 44.239 -61.758 82.481 1.00 81.03 C ATOM 3405 CA ALA G 523 43.534 -63.778 79.338 1.00 86.07 C ATOM 3406 CA MET G 524 45.887 -66.692 80.014 1.00 87.14 C ATOM 3407 CA ALA G 525 45.935 -70.274 78.739 1.00 90.92 C ATOM 3408 CA SER G 526 44.265 -72.883 80.952 1.00 92.35 C ATOM 3409 CA HIS G 527 46.598 -75.859 80.563 1.00 93.97 C ATOM 3410 CA LYS G 528 49.823 -76.569 78.685 1.00 92.87 C ATOM 3411 CA ASP G 529 50.852 -79.467 76.445 1.00101.23 C ATOM 3412 CA ASP G 530 48.979 -82.693 77.196 1.00105.33 C ATOM 3413 CA LYS G 531 48.222 -81.876 80.836 1.00102.23 C ATOM 3414 CA ASP G 532 44.574 -81.180 79.993 1.00 97.20 C ATOM 3415 CA LYS G 533 43.590 -82.208 83.525 1.00 94.27 C ATOM 3416 CA PHE G 534 44.762 -78.989 85.186 1.00 97.15 C ATOM 3417 CA PHE G 535 42.984 -75.635 85.394 1.00 93.91 C ATOM 3418 CA PRO G 536 43.289 -72.268 87.202 1.00 87.41 C ATOM 3419 CA MET G 537 41.591 -72.117 90.603 1.00 90.42 C ATOM 3420 CA SER G 538 39.651 -69.072 89.408 1.00 90.27 C ATOM 3421 CA GLY G 539 40.780 -68.337 85.863 1.00 94.13 C ATOM 3422 CA VAL G 540 38.214 -70.215 83.786 1.00 93.80 C ATOM 3423 CA MET G 541 34.515 -69.965 82.952 1.00 97.51 C ATOM 3424 CA ILE G 542 32.385 -72.595 84.690 1.00100.28 C ATOM 3425 CA PHE G 543 28.753 -73.119 83.685 1.00 89.80 C ATOM 3426 CA GLY G 544 26.035 -75.038 85.517 1.00 88.04 C ATOM 3427 CA LYS G 545 24.387 -78.255 84.370 1.00 88.13 C ATOM 3428 CA GLU G 546 20.594 -77.954 84.501 1.00 90.21 C ATOM 3429 CA SER G 547 20.216 -80.143 87.596 1.00 92.03 C ATOM 3430 CA ALA G 548 23.352 -78.880 89.351 1.00 89.15 C ATOM 3431 CA GLY G 549 23.006 -77.590 92.911 1.00 93.13 C ATOM 3432 CA ALA G 550 23.836 -74.184 94.375 1.00 92.87 C ATOM 3433 CA SER G 551 26.444 -74.881 97.064 1.00 97.25 C ATOM 3434 CA ASN G 552 27.510 -78.535 96.997 1.00102.80 C ATOM 3435 CA THR G 553 27.818 -80.021 93.501 1.00106.17 C ATOM 3436 CA ALA G 554 30.813 -82.001 92.238 1.00102.85 C ATOM 3437 CA LEU G 555 32.682 -82.102 88.919 1.00101.42 C ATOM 3438 CA ASP G 556 30.047 -84.273 87.247 1.00103.29 C ATOM 3439 CA ASN G 557 27.548 -81.432 87.703 1.00100.62 C ATOM 3440 CA VAL G 558 29.585 -78.586 86.212 1.00 94.94 C ATOM 3441 CA MET G 559 31.187 -77.645 82.898 1.00 90.36 C ATOM 3442 CA ILE G 560 34.641 -76.055 82.836 1.00 91.63 C ATOM 3443 CA THR G 561 35.758 -74.165 79.735 1.00 90.66 C ATOM 3444 CA ASP G 562 39.199 -74.867 78.279 1.00 85.10 C ATOM 3445 CA GLU G 563 41.010 -71.770 77.007 1.00 88.46 C ATOM 3446 CA GLU G 564 43.582 -73.583 74.871 1.00 93.84 C ATOM 3447 CA GLU G 565 43.745 -71.918 71.447 1.00 97.50 C ATOM 3448 CA ILE G 566 45.548 -69.055 73.197 1.00 88.40 C ATOM 3449 CA LYS G 567 48.779 -70.828 74.137 1.00 94.24 C ATOM 3450 CA ALA G 568 50.315 -69.346 70.984 1.00 86.63 C ATOM 3451 CA THR G 569 50.211 -65.740 72.190 1.00 83.13 C ATOM 3452 CA ASN G 570 49.250 -65.731 75.869 1.00 87.53 C ATOM 3453 CA PRO G 571 51.146 -67.360 78.772 1.00 89.50 C ATOM 3454 CA VAL G 572 49.851 -70.132 81.037 1.00 98.13 C ATOM 3455 CA ALA G 573 47.740 -68.969 83.991 1.00 93.44 C ATOM 3456 CA THR G 574 49.409 -71.402 86.401 1.00 89.95 C ATOM 3457 CA GLU G 575 53.079 -71.200 85.400 1.00102.14 C ATOM 3458 CA ARG G 576 55.442 -68.221 85.497 1.00 95.93 C ATOM 3459 CA PHE G 577 55.726 -65.436 82.927 1.00 94.62 C ATOM 3460 CA GLY G 578 59.510 -65.645 82.762 1.00 98.44 C ATOM 3461 CA THR G 579 62.751 -64.888 84.590 1.00 99.69 C ATOM 3462 CA VAL G 580 64.486 -61.597 85.400 1.00 98.84 C ATOM 3463 CA ALA G 581 67.932 -60.613 86.689 1.00 90.14 C ATOM 3464 CA VAL G 582 68.105 -59.279 90.251 1.00 95.85 C ATOM 3465 CA ASN G 583 71.748 -58.206 90.579 1.00 94.17 C ATOM 3466 CA LEU G 584 75.148 -57.675 88.950 1.00104.15 C ATOM 3467 CA GLN G 585 78.096 -60.057 88.558 1.00106.94 C ATOM 3468 CA SER G 586 81.024 -57.863 89.620 1.00121.73 C ATOM 3469 CA SER G 587 82.925 -60.617 91.447 1.00125.43 C ATOM 3470 CA SER G 588 79.517 -61.509 92.894 1.00116.41 C ATOM 3471 CA THR G 589 78.048 -65.003 92.607 1.00121.86 C ATOM 3472 CA ASP G 590 75.712 -64.371 89.674 1.00109.23 C ATOM 3473 CA PRO G 591 73.114 -64.579 88.409 1.00111.71 C ATOM 3474 CA ALA G 592 69.877 -63.859 90.269 1.00105.39 C ATOM 3475 CA THR G 593 67.250 -64.919 87.729 1.00103.32 C ATOM 3476 CA GLY G 594 63.949 -64.630 89.594 1.00 93.49 C ATOM 3477 CA ASP G 595 60.569 -65.964 88.486 1.00 98.96 C ATOM 3478 CA VAL G 596 57.882 -63.529 87.336 1.00 99.19 C ATOM 3479 CA HIS G 597 54.321 -64.093 88.536 1.00 92.77 C ATOM 3480 CA VAL G 598 52.872 -60.757 87.435 1.00 91.65 C ATOM 3481 CA MET G 599 53.685 -58.638 84.381 1.00 99.16 C ATOM 3482 CA GLY G 600 51.426 -56.377 82.322 1.00 93.74 C ATOM 3483 CA ALA G 601 52.282 -53.793 79.660 1.00 87.91 C ATOM 3484 CA LEU G 602 55.687 -53.522 77.985 1.00 91.53 C ATOM 3485 CA PRO G 603 55.843 -52.093 74.431 1.00 82.03 C ATOM 3486 CA GLY G 604 55.705 -54.997 71.987 1.00 81.23 C ATOM 3487 CA MET G 605 53.176 -57.269 73.682 1.00 87.62 C ATOM 3488 CA VAL G 606 50.683 -59.282 71.624 1.00 84.28 C ATOM 3489 CA TRP G 607 47.814 -61.349 73.021 1.00 83.04 C ATOM 3490 CA GLN G 608 44.417 -62.919 72.370 1.00 80.82 C ATOM 3491 CA ASP G 609 41.292 -62.301 74.433 1.00 80.08 C ATOM 3492 CA ARG G 610 38.937 -64.701 76.207 1.00 77.89 C ATOM 3493 CA ASP G 611 36.690 -66.710 73.889 1.00 79.65 C ATOM 3494 CA VAL G 612 32.905 -66.392 74.068 1.00 84.84 C ATOM 3495 CA TYR G 613 30.526 -69.317 74.570 1.00 81.29 C ATOM 3496 CA LEU G 614 27.029 -70.348 73.485 1.00 79.52 C ATOM 3497 CA GLN G 615 25.713 -69.876 77.025 1.00 86.51 C ATOM 3498 CA GLY G 616 28.260 -67.163 77.758 1.00 83.54 C ATOM 3499 CA PRO G 617 27.819 -63.385 78.171 1.00 74.22 C ATOM 3500 CA ILE G 618 27.584 -61.000 75.216 1.00 77.19 C ATOM 3501 CA TRP G 619 28.250 -57.378 76.152 1.00 77.11 C ATOM 3502 CA ALA G 620 29.181 -55.306 79.201 1.00 71.03 C ATOM 3503 CA LYS G 621 29.039 -51.591 79.991 1.00 74.31 C ATOM 3504 CA ILE G 622 32.527 -50.101 80.142 1.00 76.40 C ATOM 3505 CA PRO G 623 32.758 -48.130 83.427 1.00 77.38 C ATOM 3506 CA HIS G 624 32.851 -44.373 82.817 1.00 85.62 C ATOM 3507 CA THR G 625 36.130 -43.150 84.306 1.00 88.65 C ATOM 3508 CA ASP G 626 39.202 -41.108 83.378 1.00 86.07 C ATOM 3509 CA GLY G 627 40.880 -44.068 81.714 1.00 85.23 C ATOM 3510 CA HIS G 628 41.027 -47.798 81.055 1.00 84.30 C ATOM 3511 CA PHE G 629 43.036 -50.414 79.165 1.00 78.91 C ATOM 3512 CA HIS G 630 41.877 -52.747 76.386 1.00 70.86 C ATOM 3513 CA PRO G 631 38.311 -52.468 77.785 1.00 71.75 C ATOM 3514 CA SER G 632 37.574 -56.077 76.814 1.00 82.81 C ATOM 3515 CA PRO G 633 35.121 -57.577 79.341 1.00 79.94 C ATOM 3516 CA LEU G 634 37.215 -60.074 81.319 1.00 86.71 C ATOM 3517 CA MET G 635 34.274 -62.480 81.291 1.00 78.07 C ATOM 3518 CA GLY G 636 34.463 -62.272 77.504 1.00 80.32 C ATOM 3519 CA GLY G 637 32.304 -60.602 74.876 1.00 77.12 C ATOM 3520 CA PHE G 638 32.201 -56.953 73.847 1.00 76.63 C ATOM 3521 CA GLY G 639 32.890 -53.766 75.791 1.00 77.25 C ATOM 3522 CA LEU G 640 30.338 -51.060 75.053 1.00 81.63 C ATOM 3523 CA LYS G 641 30.463 -47.458 76.256 1.00 79.56 C ATOM 3524 CA HIS G 642 26.780 -47.358 75.355 1.00 81.30 C ATOM 3525 CA PRO G 643 25.428 -50.940 75.579 1.00 79.45 C ATOM 3526 CA PRO G 644 21.795 -52.044 75.094 1.00 77.32 C ATOM 3527 CA PRO G 645 19.943 -49.993 77.741 1.00 82.24 C ATOM 3528 CA GLN G 646 18.100 -51.620 80.637 1.00 83.71 C ATOM 3529 CA ILE G 647 14.437 -52.365 79.967 1.00 72.34 C ATOM 3530 CA LEU G 648 12.455 -52.112 83.201 1.00 75.36 C ATOM 3531 CA ILE G 649 8.923 -53.427 83.711 1.00 73.15 C ATOM 3532 CA LYS G 650 6.482 -53.164 86.624 1.00 76.95 C ATOM 3533 CA ASN G 651 2.889 -54.089 87.467 1.00 81.51 C ATOM 3534 CA THR G 652 0.763 -51.059 88.331 1.00 74.54 C ATOM 3535 CA PRO G 653 -0.577 -51.365 91.903 1.00 81.96 C ATOM 3536 CA VAL G 654 -4.358 -51.624 92.199 1.00 81.46 C ATOM 3537 CA PRO G 655 -5.536 -50.553 95.688 1.00 93.19 C ATOM 3538 CA ALA G 656 -8.278 -52.657 97.278 1.00 90.96 C ATOM 3539 CA ASN G 657 -11.474 -51.203 98.747 1.00 94.80 C ATOM 3540 CA PRO G 658 -10.588 -48.101 100.826 1.00 89.56 C ATOM 3541 CA PRO G 659 -12.377 -47.025 104.054 1.00 92.96 C ATOM 3542 CA ALA G 660 -15.417 -44.737 104.244 1.00 91.32 C ATOM 3543 CA GLU G 661 -13.552 -41.845 105.860 1.00 89.18 C ATOM 3544 CA PHE G 662 -10.205 -40.190 105.100 1.00 94.85 C ATOM 3545 CA SER G 663 -6.910 -41.479 106.507 1.00 92.00 C ATOM 3546 CA ALA G 664 -3.617 -39.775 105.647 1.00 92.24 C ATOM 3547 CA THR G 665 -1.818 -42.999 106.577 1.00 87.16 C ATOM 3548 CA LYS G 666 0.213 -44.754 103.880 1.00 86.69 C ATOM 3549 CA PHE G 667 -2.099 -47.009 101.874 1.00 86.49 C ATOM 3550 CA ALA G 668 -1.269 -50.717 102.115 1.00 88.37 C ATOM 3551 CA SER G 669 -4.362 -52.621 100.971 1.00 90.22 C ATOM 3552 CA PHE G 670 -3.575 -53.718 97.413 1.00 95.48 C ATOM 3553 CA ILE G 671 -5.187 -56.288 95.122 1.00 84.04 C ATOM 3554 CA THR G 672 -2.675 -59.057 94.449 1.00 93.14 C ATOM 3555 CA GLN G 673 -2.173 -59.674 90.730 1.00 98.69 C ATOM 3556 CA TYR G 674 0.455 -60.639 88.157 1.00 83.06 C ATOM 3557 CA SER G 675 1.022 -60.332 84.410 1.00 81.46 C ATOM 3558 CA THR G 676 2.245 -62.398 81.470 1.00 89.28 C ATOM 3559 CA GLY G 677 3.040 -61.870 77.801 1.00 74.27 C ATOM 3560 CA GLN G 678 5.444 -62.476 74.937 1.00 74.47 C ATOM 3561 CA VAL G 679 8.597 -60.596 73.973 1.00 70.11 C ATOM 3562 CA SER G 680 10.520 -60.407 70.704 1.00 80.20 C ATOM 3563 CA VAL G 681 14.195 -59.587 70.196 1.00 73.66 C ATOM 3564 CA GLU G 682 15.799 -59.104 66.789 1.00 81.17 C ATOM 3565 CA ILE G 683 19.552 -58.703 66.362 1.00 86.63 C ATOM 3566 CA GLU G 684 21.561 -58.241 63.175 1.00 79.23 C ATOM 3567 CA TRP G 685 25.064 -59.698 63.376 1.00 75.39 C ATOM 3568 CA GLU G 686 27.834 -58.677 60.992 1.00 79.45 C ATOM 3569 CA LEU G 687 30.049 -61.607 60.024 1.00 77.48 C ATOM 3570 CA GLN G 688 33.602 -61.759 58.705 1.00 81.01 C ATOM 3571 CA LYS G 689 34.178 -64.506 56.141 1.00 85.28 C ATOM 3572 CA GLU G 690 37.484 -66.391 56.261 1.00 88.33 C ATOM 3573 CA ASN G 691 40.174 -66.073 53.598 1.00 86.74 C ATOM 3574 CA SER G 692 42.759 -68.811 54.098 1.00 88.21 C ATOM 3575 CA LYS G 693 44.793 -70.667 51.479 1.00 81.98 C ATOM 3576 CA ARG G 694 45.351 -73.433 54.024 1.00 83.57 C ATOM 3577 CA TRP G 695 45.612 -76.704 52.110 1.00 76.23 C ATOM 3578 CA ASN G 696 44.856 -79.276 54.811 1.00 78.21 C ATOM 3579 CA PRO G 697 41.352 -79.585 56.349 1.00 75.43 C ATOM 3580 CA GLU G 698 40.269 -77.547 59.383 1.00 80.01 C ATOM 3581 CA VAL G 699 39.049 -78.519 62.846 1.00 71.05 C ATOM 3582 CA GLN G 700 35.251 -78.382 63.020 1.00 76.47 C ATOM 3583 CA TYR G 701 32.797 -78.803 65.880 1.00 78.01 C ATOM 3584 CA THR G 702 30.695 -81.880 65.164 1.00 83.12 C ATOM 3585 CA SER G 703 28.293 -84.294 66.842 1.00 85.80 C ATOM 3586 CA ASN G 704 29.264 -87.859 67.721 1.00 94.81 C ATOM 3587 CA TYR G 705 27.929 -89.784 64.726 1.00 85.26 C ATOM 3588 CA ALA G 706 28.059 -92.865 66.950 1.00 95.17 C ATOM 3589 CA LYS G 707 24.908 -94.513 68.303 1.00 91.69 C ATOM 3590 CA SER G 708 23.470 -92.885 71.433 1.00 91.56 C ATOM 3591 CA ALA G 709 20.367 -92.990 73.635 1.00 91.69 C ATOM 3592 CA ASN G 710 20.237 -89.203 73.977 1.00 94.30 C ATOM 3593 CA VAL G 711 20.566 -86.616 71.218 1.00 98.11 C ATOM 3594 CA ASP G 712 22.714 -83.628 72.179 1.00 94.12 C ATOM 3595 CA PHE G 713 20.854 -80.389 72.933 1.00 91.48 C ATOM 3596 CA THR G 714 17.352 -81.866 73.069 1.00 85.45 C ATOM 3597 CA VAL G 715 14.794 -82.950 75.660 1.00 90.31 C ATOM 3598 CA ASP G 716 14.488 -86.079 77.788 1.00 93.29 C ATOM 3599 CA ASN G 717 11.439 -88.284 78.341 1.00 95.45 C ATOM 3600 CA ASN G 718 10.394 -85.919 81.134 1.00 97.71 C ATOM 3601 CA GLY G 719 10.669 -82.960 78.771 1.00100.31 C ATOM 3602 CA LEU G 720 13.685 -80.907 79.810 1.00 90.30 C ATOM 3603 CA TYR G 721 16.171 -79.049 77.610 1.00 86.33 C ATOM 3604 CA THR G 722 19.797 -79.746 78.514 1.00 81.23 C ATOM 3605 CA GLU G 723 22.994 -78.317 77.039 1.00 84.55 C ATOM 3606 CA PRO G 724 25.605 -81.135 76.894 1.00 82.90 C ATOM 3607 CA ARG G 725 28.628 -78.817 77.099 1.00 81.55 C ATOM 3608 CA PRO G 726 29.871 -75.250 76.478 1.00 92.43 C ATOM 3609 CA ILE G 727 31.072 -74.354 72.979 1.00 85.63 C ATOM 3610 CA GLY G 728 33.880 -71.977 72.042 1.00 84.61 C ATOM 3611 CA THR G 729 34.231 -70.202 68.702 1.00 80.92 C ATOM 3612 CA ARG G 730 37.845 -70.878 67.762 1.00 84.48 C ATOM 3613 CA TYR G 731 38.068 -73.744 65.269 1.00 85.36 C ATOM 3614 CA LEU G 732 39.204 -72.181 61.992 1.00 79.45 C ATOM 3615 CA THR G 733 42.852 -71.203 61.548 1.00 86.20 C ATOM 3616 CA ARG G 734 44.826 -68.148 60.438 1.00 82.03 C ATOM 3617 CA PRO G 735 48.554 -67.369 60.116 1.00 77.26 C ATOM 3618 CA LEU G 736 49.867 -65.263 63.002 1.00 81.52 C TER 3619 LEU G 736 ATOM 3620 CA VAL H 221 -19.483 -90.008 -13.875 1.00 91.24 C ATOM 3621 CA GLY H 222 -17.310 -90.088 -16.992 1.00 81.60 C ATOM 3622 CA ASN H 223 -14.416 -88.186 -15.456 1.00 74.23 C ATOM 3623 CA ALA H 224 -11.439 -89.624 -13.570 1.00 72.82 C ATOM 3624 CA SER H 225 -11.543 -88.926 -9.838 1.00 72.48 C ATOM 3625 CA GLY H 226 -7.763 -89.080 -9.442 1.00 74.69 C ATOM 3626 CA ASN H 227 -4.419 -90.085 -10.941 1.00 79.48 C ATOM 3627 CA TRP H 228 -1.901 -92.846 -10.247 1.00 83.95 C ATOM 3628 CA HIS H 229 0.568 -91.233 -7.846 1.00 87.30 C ATOM 3629 CA CYS H 230 3.293 -93.726 -6.929 1.00 83.24 C ATOM 3630 CA ASP H 231 6.975 -92.823 -6.602 1.00 80.76 C ATOM 3631 CA SER H 232 9.824 -91.911 -4.247 1.00 79.16 C ATOM 3632 CA THR H 233 11.791 -88.684 -3.834 1.00 81.67 C ATOM 3633 CA TRP H 234 15.103 -88.288 -2.010 1.00 91.24 C ATOM 3634 CA LEU H 235 15.727 -84.830 -0.549 1.00 88.30 C ATOM 3635 CA GLY H 236 18.858 -84.573 1.583 1.00 86.87 C ATOM 3636 CA ASP H 237 17.572 -85.148 5.108 1.00 83.76 C ATOM 3637 CA ARG H 238 14.088 -86.220 4.020 1.00 83.63 C ATOM 3638 CA VAL H 239 12.439 -88.817 1.789 1.00 78.25 C ATOM 3639 CA ILE H 240 8.886 -88.934 0.441 1.00 80.03 C ATOM 3640 CA THR H 241 7.207 -92.210 -0.505 1.00 79.79 C ATOM 3641 CA THR H 242 3.892 -92.398 -2.355 1.00 81.61 C ATOM 3642 CA SER H 243 2.094 -95.687 -3.006 1.00 80.01 C ATOM 3643 CA THR H 244 -1.048 -96.500 -4.983 1.00 78.38 C ATOM 3644 CA ARG H 245 -2.912 -99.814 -5.109 1.00 79.36 C ATOM 3645 CA THR H 246 -6.174-101.127 -6.554 1.00 74.23 C ATOM 3646 CA TRP H 247 -8.586-102.404 -3.910 1.00 80.49 C ATOM 3647 CA ALA H 248 -11.788-104.453 -3.873 1.00 83.40 C ATOM 3648 CA LEU H 249 -14.507-104.490 -1.208 1.00 82.80 C ATOM 3649 CA PRO H 250 -17.317-107.092 -0.967 1.00 90.09 C ATOM 3650 CA THR H 251 -20.383-106.883 1.275 1.00 80.81 C ATOM 3651 CA TYR H 252 -19.614-108.355 4.698 1.00 80.13 C ATOM 3652 CA ASN H 253 -22.021-110.202 6.995 1.00 78.84 C ATOM 3653 CA ASN H 254 -24.803-109.264 4.578 1.00 83.33 C ATOM 3654 CA HIS H 255 -25.052-105.756 6.046 1.00 80.85 C ATOM 3655 CA LEU H 256 -25.276-107.202 9.558 1.00 79.81 C ATOM 3656 CA TYR H 257 -23.527-106.966 12.916 1.00 85.23 C ATOM 3657 CA LYS H 258 -22.971-110.340 14.580 1.00 86.16 C ATOM 3658 CA GLN H 259 -22.070-111.449 18.100 1.00 86.09 C ATOM 3659 CA ILE H 260 -19.060-113.776 18.116 1.00 88.17 C ATOM 3660 CA SER H 261 -17.377-115.833 20.831 1.00103.72 C ATOM 3661 CA SER H 262 -15.542-119.062 21.643 1.00104.21 C ATOM 3662 CA ALA H 263 -18.800-120.538 22.920 1.00101.12 C ATOM 3663 CA SER H 264 -19.348-124.132 21.794 1.00105.95 C ATOM 3664 CA THR H 265 -15.936-124.652 20.193 1.00108.20 C ATOM 3665 CA GLY H 266 -12.539-126.205 20.894 1.00102.44 C ATOM 3666 CA ALA H 267 -12.905-124.423 24.231 1.00103.00 C ATOM 3667 CA SER H 268 -9.571-124.010 26.029 1.00 96.65 C ATOM 3668 CA ASN H 269 -9.794-121.455 28.838 1.00104.28 C ATOM 3669 CA ASP H 270 -6.760-119.741 27.309 1.00 94.61 C ATOM 3670 CA ASN H 271 -8.360-119.063 23.926 1.00 91.23 C ATOM 3671 CA HIS H 272 -11.800-117.769 24.908 1.00 97.42 C ATOM 3672 CA TYR H 273 -12.988-114.531 23.308 1.00 97.05 C ATOM 3673 CA PHE H 274 -16.050-112.301 23.007 1.00 93.62 C ATOM 3674 CA GLY H 275 -16.579-109.607 20.386 1.00 83.43 C ATOM 3675 CA TYR H 276 -18.582-108.565 17.335 1.00 77.02 C ATOM 3676 CA SER H 277 -18.363-108.690 13.537 1.00 83.89 C ATOM 3677 CA THR H 278 -19.067-105.521 11.555 1.00 83.94 C ATOM 3678 CA PRO H 279 -20.116-105.190 7.886 1.00 81.65 C ATOM 3679 CA TRP H 280 -17.273-102.673 7.578 1.00 79.92 C ATOM 3680 CA GLY H 281 -13.859-102.978 5.957 1.00 81.01 C ATOM 3681 CA TYR H 282 -10.676-101.057 6.736 1.00 84.36 C ATOM 3682 CA PHE H 283 -7.542 -99.765 5.016 1.00 79.67 C ATOM 3683 CA ASP H 284 -4.204-100.759 6.529 1.00 85.69 C ATOM 3684 CA PHE H 285 -0.613-100.071 5.499 1.00 86.13 C ATOM 3685 CA ASN H 286 1.219-100.758 8.758 1.00 79.09 C ATOM 3686 CA ARG H 287 3.831-102.695 6.781 1.00 83.20 C ATOM 3687 CA PHE H 288 7.051-101.034 5.603 1.00 81.13 C ATOM 3688 CA HIS H 289 7.085-102.698 2.184 1.00 77.43 C ATOM 3689 CA CYS H 290 3.804-100.882 1.527 1.00 85.61 C ATOM 3690 CA HIS H 291 5.798 -97.684 1.037 1.00 80.95 C ATOM 3691 CA PHE H 292 9.507 -98.326 0.511 1.00 75.85 C ATOM 3692 CA SER H 293 10.761-100.353 -2.433 1.00 79.55 C ATOM 3693 CA PRO H 294 13.551-102.932 -2.010 1.00 80.54 C ATOM 3694 CA ARG H 295 16.006-100.491 -3.605 1.00 78.54 C ATOM 3695 CA ASP H 296 14.691 -97.603 -1.507 1.00 78.19 C ATOM 3696 CA TRP H 297 14.892 -99.765 1.607 1.00 83.63 C ATOM 3697 CA GLN H 298 18.527-100.362 0.663 1.00 81.88 C ATOM 3698 CA ARG H 299 19.387 -96.682 0.203 1.00 80.85 C ATOM 3699 CA LEU H 300 17.864 -95.929 3.593 1.00 77.62 C ATOM 3700 CA ILE H 301 19.835 -98.696 5.310 1.00 83.17 C ATOM 3701 CA ASN H 302 23.324 -98.227 3.876 1.00 79.78 C ATOM 3702 CA ASN H 303 23.380 -94.460 4.409 1.00 80.10 C ATOM 3703 CA ASN H 304 21.285 -93.493 7.442 1.00 74.54 C ATOM 3704 CA TRP H 305 21.790 -93.890 11.193 1.00 77.21 C ATOM 3705 CA GLY H 306 18.062 -93.428 11.745 1.00 78.71 C ATOM 3706 CA PHE H 307 14.675 -92.358 10.407 1.00 73.66 C ATOM 3707 CA ARG H 308 11.120 -91.519 11.457 1.00 70.51 C ATOM 3708 CA PRO H 309 7.611 -90.808 10.111 1.00 75.05 C ATOM 3709 CA LYS H 310 6.518 -87.175 9.721 1.00 72.92 C ATOM 3710 CA ARG H 311 3.453 -86.389 7.613 1.00 81.42 C ATOM 3711 CA LEU H 312 0.706 -88.460 6.001 1.00 83.93 C ATOM 3712 CA ASN H 313 -1.594 -87.935 3.022 1.00 77.52 C ATOM 3713 CA PHE H 314 -4.382 -90.414 2.287 1.00 73.98 C ATOM 3714 CA LYS H 315 -6.393 -90.398 -0.943 1.00 74.50 C ATOM 3715 CA LEU H 316 -9.410 -92.446 -2.020 1.00 72.43 C ATOM 3716 CA PHE H 317 -10.582 -92.091 -5.617 1.00 68.92 C ATOM 3717 CA ASN H 318 -12.044 -93.714 -8.735 1.00 73.18 C ATOM 3718 CA ILE H 319 -14.920 -95.353 -6.869 1.00 74.60 C ATOM 3719 CA GLN H 320 -16.399 -98.182 -8.933 1.00 76.90 C ATOM 3720 CA VAL H 321 -19.501 -99.808 -7.455 1.00 81.87 C ATOM 3721 CA LYS H 322 -20.356-102.990 -9.358 1.00 91.52 C ATOM 3722 CA GLU H 323 -23.677-104.832 -9.127 1.00 98.91 C ATOM 3723 CA VAL H 324 -23.772-108.610 -9.582 1.00103.86 C ATOM 3724 CA THR H 325 -26.565-111.082 -10.350 1.00114.86 C ATOM 3725 CA THR H 326 -26.589-114.818 -11.083 1.00125.78 C ATOM 3726 CA ASN H 327 -29.098-117.275 -12.566 1.00137.95 C ATOM 3727 CA ASP H 328 -28.980-120.837 -13.902 1.00141.76 C ATOM 3728 CA GLY H 329 -25.188-120.744 -14.091 1.00135.60 C ATOM 3729 CA VAL H 330 -25.236-117.374 -15.828 1.00131.16 C ATOM 3730 CA THR H 331 -23.312-114.744 -13.862 1.00122.86 C ATOM 3731 CA THR H 332 -23.404-111.174 -15.168 1.00107.50 C ATOM 3732 CA ILE H 333 -21.916-108.077 -13.530 1.00101.37 C ATOM 3733 CA ALA H 334 -23.213-104.549 -14.120 1.00100.03 C ATOM 3734 CA ASN H 335 -22.604-100.962 -13.014 1.00 90.38 C ATOM 3735 CA ASN H 336 -24.787 -99.422 -10.319 1.00 93.85 C ATOM 3736 CA LEU H 337 -23.977 -95.804 -11.165 1.00 76.19 C ATOM 3737 CA THR H 338 -26.416 -94.481 -8.564 1.00 74.23 C ATOM 3738 CA SER H 339 -24.727 -96.282 -5.672 1.00 79.59 C ATOM 3739 CA THR H 340 -22.606 -95.030 -2.779 1.00 77.58 C ATOM 3740 CA VAL H 341 -19.848 -96.335 -0.524 1.00 80.44 C ATOM 3741 CA GLN H 342 -19.421 -94.913 2.976 1.00 81.23 C ATOM 3742 CA VAL H 343 -16.063 -93.874 4.438 1.00 75.59 C ATOM 3743 CA PHE H 344 -14.925 -92.267 7.683 1.00 73.90 C ATOM 3744 CA SER H 345 -11.819 -91.893 9.839 1.00 81.57 C ATOM 3745 CA ASP H 346 -11.759 -92.675 13.555 1.00 87.50 C ATOM 3746 CA SER H 347 -9.595 -89.633 14.250 1.00 83.20 C ATOM 3747 CA GLU H 348 -10.711 -89.578 17.883 1.00 84.70 C ATOM 3748 CA TYR H 349 -9.702 -93.169 18.607 1.00 83.67 C ATOM 3749 CA GLN H 350 -13.205 -93.934 19.857 1.00 78.83 C ATOM 3750 CA LEU H 351 -13.242 -97.332 18.150 1.00 79.85 C ATOM 3751 CA PRO H 352 -11.109-100.380 19.084 1.00 74.43 C ATOM 3752 CA TYR H 353 -7.713-100.031 17.395 1.00 78.78 C ATOM 3753 CA VAL H 354 -6.793-103.252 15.582 1.00 80.60 C ATOM 3754 CA LEU H 355 -3.728-102.136 13.613 1.00 89.90 C ATOM 3755 CA GLY H 356 -1.335-102.889 16.464 1.00 85.56 C ATOM 3756 CA SER H 357 -1.715-106.594 15.738 1.00 88.20 C ATOM 3757 CA ALA H 358 0.346-107.673 12.726 1.00 84.01 C ATOM 3758 CA HIS H 359 -2.599-108.772 10.581 1.00 84.43 C ATOM 3759 CA GLN H 360 -2.827-109.390 6.841 1.00 90.56 C ATOM 3760 CA GLY H 361 -4.750-107.414 4.233 1.00 83.26 C ATOM 3761 CA CYS H 362 -2.371-104.480 3.926 1.00 87.03 C ATOM 3762 CA LEU H 363 -1.350-102.853 0.654 1.00 82.87 C ATOM 3763 CA PRO H 364 0.491-105.371 -1.569 1.00 76.25 C ATOM 3764 CA PRO H 365 4.282-104.805 -1.599 1.00 79.65 C ATOM 3765 CA PHE H 366 4.020-105.099 -5.385 1.00 83.18 C ATOM 3766 CA PRO H 367 2.257-102.116 -7.043 1.00 79.26 C ATOM 3767 CA ALA H 368 0.636-104.143 -9.841 1.00 81.59 C ATOM 3768 CA ASP H 369 -1.014-106.478 -7.317 1.00 77.94 C ATOM 3769 CA VAL H 370 -4.674-106.135 -6.339 1.00 69.98 C ATOM 3770 CA PHE H 371 -5.944-106.718 -2.799 1.00 80.34 C ATOM 3771 CA MET H 372 -9.162-106.999 -0.799 1.00 75.61 C ATOM 3772 CA ILE H 373 -10.187-104.800 2.115 1.00 78.53 C ATOM 3773 CA PRO H 374 -9.948-106.693 5.435 1.00 80.32 C ATOM 3774 CA GLN H 375 -13.140-106.972 7.495 1.00 85.51 C ATOM 3775 CA TYR H 376 -13.310-105.057 10.774 1.00 76.84 C ATOM 3776 CA GLY H 377 -13.832-106.993 13.997 1.00 77.96 C ATOM 3777 CA TYR H 378 -13.251-106.050 17.628 1.00 82.55 C ATOM 3778 CA LEU H 379 -13.214-107.713 21.051 1.00 80.96 C ATOM 3779 CA THR H 380 -14.327-106.712 24.552 1.00 88.48 C ATOM 3780 CA LEU H 381 -14.248-107.818 28.195 1.00 88.18 C ATOM 3781 CA ASN H 382 -14.796-111.573 28.010 1.00 94.95 C ATOM 3782 CA ASN H 383 -15.253-114.131 30.782 1.00103.92 C ATOM 3783 CA GLY H 384 -14.707-117.518 29.158 1.00 92.04 C ATOM 3784 CA SER H 385 -16.876-117.297 26.048 1.00 99.83 C ATOM 3785 CA GLN H 386 -19.179-115.158 28.186 1.00 91.49 C ATOM 3786 CA ALA H 387 -19.148-111.357 28.390 1.00 88.66 C ATOM 3787 CA VAL H 388 -19.685-109.136 31.425 1.00 90.88 C ATOM 3788 CA GLY H 389 -21.777-106.031 32.070 1.00 83.94 C ATOM 3789 CA ARG H 390 -18.920-103.595 31.539 1.00 78.43 C ATOM 3790 CA SER H 391 -18.391-104.887 27.995 1.00 91.31 C ATOM 3791 CA SER H 392 -18.717-102.484 25.064 1.00 83.54 C ATOM 3792 CA PHE H 393 -20.635-102.889 21.807 1.00 80.93 C ATOM 3793 CA TYR H 394 -19.847-100.294 19.145 1.00 81.55 C ATOM 3794 CA CYS H 395 -21.910 -99.415 16.075 1.00 83.13 C ATOM 3795 CA LEU H 396 -19.949 -97.919 13.179 1.00 84.09 C ATOM 3796 CA GLU H 397 -23.235 -96.659 11.733 1.00 82.13 C ATOM 3797 CA TYR H 398 -23.413 -94.244 14.662 1.00 82.61 C ATOM 3798 CA PHE H 399 -20.479 -92.362 13.140 1.00 80.92 C ATOM 3799 CA PRO H 400 -20.823 -89.497 10.651 1.00 79.39 C ATOM 3800 CA SER H 401 -19.486 -90.856 7.358 1.00 75.12 C ATOM 3801 CA GLN H 402 -18.969 -89.441 3.870 1.00 80.58 C ATOM 3802 CA MET H 403 -20.961 -91.187 1.141 1.00 76.44 C ATOM 3803 CA LEU H 404 -19.297 -91.392 -2.271 1.00 79.68 C ATOM 3804 CA ARG H 405 -20.653 -92.142 -5.740 1.00 73.47 C ATOM 3805 CA THR H 406 -18.657 -93.135 -8.816 1.00 77.22 C ATOM 3806 CA GLY H 407 -17.572 -89.534 -9.374 1.00 73.47 C ATOM 3807 CA ASN H 408 -16.624 -88.728 -5.786 1.00 64.40 C ATOM 3808 CA ASN H 409 -13.451 -89.072 -3.715 1.00 74.54 C ATOM 3809 CA PHE H 410 -12.018 -88.875 -0.194 1.00 71.02 C ATOM 3810 CA THR H 411 -8.872 -87.172 1.095 1.00 76.28 C ATOM 3811 CA PHE H 412 -7.254 -87.058 4.533 1.00 70.44 C ATOM 3812 CA SER H 413 -4.090 -85.658 6.118 1.00 74.85 C ATOM 3813 CA TYR H 414 -2.298 -86.778 9.283 1.00 72.53 C ATOM 3814 CA THR H 415 0.715 -85.591 11.274 1.00 67.70 C ATOM 3815 CA PHE H 416 2.861 -88.094 13.164 1.00 75.71 C ATOM 3816 CA GLU H 417 3.749 -87.126 16.726 1.00 78.16 C ATOM 3817 CA ASP H 418 7.350 -86.574 17.833 1.00 91.56 C ATOM 3818 CA VAL H 419 9.135 -89.905 18.311 1.00 82.05 C ATOM 3819 CA PRO H 420 12.801 -91.024 18.540 1.00 78.53 C ATOM 3820 CA PHE H 421 14.626 -92.188 15.404 1.00 81.76 C ATOM 3821 CA HIS H 422 14.849 -95.922 14.760 1.00 86.89 C ATOM 3822 CA SER H 423 18.263 -97.478 15.358 1.00 83.67 C ATOM 3823 CA SER H 424 19.570 -98.145 11.858 1.00 79.59 C ATOM 3824 CA TYR H 425 23.058 -98.570 13.271 1.00 76.30 C ATOM 3825 CA ALA H 426 25.163-101.248 14.943 1.00 88.15 C ATOM 3826 CA HIS H 427 27.471-100.514 17.869 1.00 81.78 C ATOM 3827 CA SER H 428 31.225-100.804 17.334 1.00 85.95 C ATOM 3828 CA GLN H 429 31.813-101.527 21.019 1.00 79.91 C ATOM 3829 CA SER H 430 30.395-103.927 23.605 1.00 89.43 C ATOM 3830 CA LEU H 431 29.106-102.463 26.876 1.00 87.99 C ATOM 3831 CA ASP H 432 31.669-104.558 28.761 1.00 90.08 C ATOM 3832 CA ARG H 433 34.507-103.377 26.518 1.00 85.71 C ATOM 3833 CA LEU H 434 34.776 -99.574 26.662 1.00 76.88 C ATOM 3834 CA MET H 435 37.850 -98.969 28.824 1.00 82.56 C ATOM 3835 CA ASN H 436 41.340 -98.201 27.531 1.00 80.03 C ATOM 3836 CA PRO H 437 43.305-101.429 26.889 1.00 85.93 C ATOM 3837 CA LEU H 438 46.555 -99.623 27.735 1.00 83.80 C ATOM 3838 CA ILE H 439 45.884 -98.000 31.106 1.00 84.95 C ATOM 3839 CA ASP H 440 45.206 -99.475 34.542 1.00 92.80 C ATOM 3840 CA GLN H 441 42.535 -98.226 36.942 1.00 80.96 C ATOM 3841 CA TYR H 442 43.072 -96.305 40.176 1.00 85.40 C ATOM 3842 CA LEU H 443 40.414 -98.549 41.709 1.00 85.66 C ATOM 3843 CA TYR H 444 41.021-101.820 43.549 1.00 97.64 C ATOM 3844 CA TYR H 445 38.985-104.959 44.226 1.00102.14 C ATOM 3845 CA LEU H 446 39.180-108.204 46.200 1.00103.25 C ATOM 3846 CA ASN H 447 41.607-110.255 44.107 1.00105.04 C ATOM 3847 CA ARG H 448 42.165-113.402 46.170 1.00111.85 C ATOM 3848 CA THR H 449 40.541-114.579 49.400 1.00115.07 C ATOM 3849 CA GLN H 450 42.353-117.920 49.593 1.00121.61 C ATOM 3850 CA ASN H 451 45.959-116.708 49.765 1.00125.33 C ATOM 3851 CA GLN H 452 48.470-119.121 48.261 1.00140.06 C ATOM 3852 CA SER H 453 51.807-119.641 50.011 1.00147.47 C ATOM 3853 CA GLY H 454 52.325-123.384 50.375 1.00141.08 C ATOM 3854 CA SER H 455 49.868-124.010 53.195 1.00141.47 C ATOM 3855 CA ALA H 456 47.200-125.094 50.708 1.00144.52 C ATOM 3856 CA GLN H 457 44.685-122.787 52.394 1.00133.84 C ATOM 3857 CA ASN H 458 45.271-119.783 54.651 1.00125.50 C ATOM 3858 CA LYS H 459 42.362-117.345 54.265 1.00121.84 C ATOM 3859 CA ASP H 460 43.744-113.790 54.112 1.00123.94 C ATOM 3860 CA LEU H 461 42.496-110.877 51.996 1.00100.51 C ATOM 3861 CA LEU H 462 44.283-109.481 48.940 1.00102.18 C ATOM 3862 CA PHE H 463 43.337-106.738 46.477 1.00100.67 C ATOM 3863 CA SER H 464 44.439-105.687 42.988 1.00107.01 C ATOM 3864 CA ARG H 465 43.674-102.836 40.583 1.00 93.84 C ATOM 3865 CA GLY H 466 42.063-103.255 37.167 1.00 89.47 C ATOM 3866 CA SER H 467 44.222-103.839 34.105 1.00 86.58 C ATOM 3867 CA PRO H 468 44.007-104.866 30.427 1.00 89.19 C ATOM 3868 CA ALA H 469 45.132-108.236 31.804 1.00 90.42 C ATOM 3869 CA GLY H 470 41.790-108.750 33.539 1.00 94.16 C ATOM 3870 CA MET H 471 38.981-106.753 31.953 1.00 88.93 C ATOM 3871 CA SER H 472 36.148-108.949 33.227 1.00 92.00 C ATOM 3872 CA VAL H 473 36.951-107.816 36.768 1.00 94.21 C ATOM 3873 CA GLN H 474 37.258-104.069 36.161 1.00 92.30 C ATOM 3874 CA PRO H 475 34.648-101.697 37.642 1.00 83.22 C ATOM 3875 CA LYS H 476 32.200-100.634 34.925 1.00 87.68 C ATOM 3876 CA ASN H 477 29.600 -97.858 34.941 1.00 83.40 C ATOM 3877 CA TRP H 478 26.548 -99.417 33.296 1.00 80.43 C ATOM 3878 CA LEU H 479 24.642-102.697 32.961 1.00 82.33 C ATOM 3879 CA PRO H 480 23.178-104.629 29.996 1.00 85.91 C ATOM 3880 CA GLY H 481 19.471-104.320 29.211 1.00 91.53 C ATOM 3881 CA PRO H 482 16.607-106.211 30.908 1.00 89.64 C ATOM 3882 CA CYS H 483 16.193-109.958 30.391 1.00 95.17 C ATOM 3883 CA TYR H 484 13.390-112.521 30.273 1.00 94.09 C ATOM 3884 CA ARG H 485 15.006-115.860 29.441 1.00 94.46 C ATOM 3885 CA GLN H 486 13.384-118.156 26.887 1.00 93.77 C ATOM 3886 CA GLN H 487 14.031-121.753 25.858 1.00 98.35 C ATOM 3887 CA ARG H 488 16.516-122.503 23.076 1.00 93.83 C ATOM 3888 CA VAL H 489 15.711-124.294 19.814 1.00 93.89 C ATOM 3889 CA SER H 490 18.037-125.690 17.145 1.00 97.11 C ATOM 3890 CA LYS H 491 17.163-125.467 13.449 1.00 98.31 C ATOM 3891 CA THR H 492 18.417-129.033 13.039 1.00104.21 C ATOM 3892 CA LYS H 493 15.687-131.253 14.488 1.00105.65 C ATOM 3893 CA THR H 494 18.300-133.972 14.992 1.00111.36 C ATOM 3894 CA ASP H 495 19.833-131.672 17.607 1.00108.72 C ATOM 3895 CA ASN H 496 16.543-130.932 19.365 1.00109.08 C ATOM 3896 CA ASN H 497 15.194-132.576 22.510 1.00103.88 C ATOM 3897 CA ASN H 498 12.177-134.848 22.034 1.00110.15 C ATOM 3898 CA SER H 499 8.545-134.219 23.059 1.00114.08 C ATOM 3899 CA ASN H 500 6.261-131.284 22.250 1.00107.33 C ATOM 3900 CA PHE H 501 7.449-128.507 24.562 1.00108.84 C ATOM 3901 CA THR H 502 6.067-125.855 22.210 1.00 94.40 C ATOM 3902 CA TRP H 503 3.474-124.945 24.836 1.00101.31 C ATOM 3903 CA THR H 504 4.435-126.672 28.085 1.00106.22 C ATOM 3904 CA GLY H 505 7.981-125.381 27.643 1.00 94.72 C ATOM 3905 CA ALA H 506 7.533-121.905 26.166 1.00103.83 C ATOM 3906 CA SER H 507 7.621-118.743 28.272 1.00 90.84 C ATOM 3907 CA LYS H 508 4.292-117.013 28.891 1.00 92.15 C ATOM 3908 CA TYR H 509 2.547-114.574 31.229 1.00 93.02 C ATOM 3909 CA ASN H 510 -0.598-115.107 33.306 1.00 92.63 C ATOM 3910 CA LEU H 511 -3.347-112.517 32.863 1.00 90.17 C ATOM 3911 CA ASN H 512 -6.583-113.035 34.806 1.00 92.95 C ATOM 3912 CA GLY H 513 -6.447-116.823 34.636 1.00 99.14 C ATOM 3913 CA ARG H 514 -5.962-117.191 30.890 1.00 94.74 C ATOM 3914 CA GLU H 515 -2.221-117.115 30.215 1.00 93.68 C ATOM 3915 CA SER H 516 -0.763-116.097 26.851 1.00 93.01 C ATOM 3916 CA ILE H 517 2.542-117.031 25.217 1.00 98.68 C ATOM 3917 CA ILE H 518 5.244-114.389 24.838 1.00 85.66 C ATOM 3918 CA ASN H 519 6.257-113.516 21.281 1.00 84.63 C ATOM 3919 CA PRO H 520 9.253-111.236 20.736 1.00 90.82 C ATOM 3920 CA GLY H 521 9.463-110.077 24.345 1.00 78.06 C ATOM 3921 CA THR H 522 12.353-108.265 25.991 1.00 81.45 C ATOM 3922 CA ALA H 523 14.754-107.120 23.271 1.00 83.67 C ATOM 3923 CA MET H 524 17.353-109.878 23.630 1.00 88.47 C ATOM 3924 CA ALA H 525 19.950-111.256 21.215 1.00 92.18 C ATOM 3925 CA SER H 526 18.943-114.333 19.212 1.00 91.56 C ATOM 3926 CA HIS H 527 22.175-116.333 19.163 1.00 89.68 C ATOM 3927 CA LYS H 528 25.678-115.900 20.574 1.00 96.90 C ATOM 3928 CA ASP H 529 29.111-116.261 18.972 1.00101.81 C ATOM 3929 CA ASP H 530 29.134-118.612 15.982 1.00104.35 C ATOM 3930 CA LYS H 531 26.138-120.689 17.075 1.00 95.33 C ATOM 3931 CA ASP H 532 23.950-119.033 14.438 1.00 91.69 C ATOM 3932 CA LYS H 533 21.807-122.179 14.284 1.00 91.51 C ATOM 3933 CA PHE H 534 19.944-121.519 17.540 1.00 96.37 C ATOM 3934 CA PHE H 535 16.977-119.225 18.163 1.00 88.76 C ATOM 3935 CA PRO H 536 14.410-118.443 20.896 1.00 91.83 C ATOM 3936 CA MET H 537 11.285-120.622 20.826 1.00 91.18 C ATOM 3937 CA SER H 538 9.183-117.455 20.688 1.00 94.04 C ATOM 3938 CA GLY H 539 11.578-114.513 20.780 1.00 92.48 C ATOM 3939 CA VAL H 540 12.099-113.774 17.091 1.00 91.71 C ATOM 3940 CA MET H 541 10.091-112.408 14.164 1.00 97.36 C ATOM 3941 CA ILE H 542 9.079-115.075 11.645 1.00 93.42 C ATOM 3942 CA PHE H 543 7.617-114.099 8.274 1.00 92.18 C ATOM 3943 CA GLY H 544 5.810-116.286 5.744 1.00 90.51 C ATOM 3944 CA LYS H 545 7.072-117.250 2.299 1.00 89.56 C ATOM 3945 CA GLU H 546 4.427-116.555 -0.352 1.00 87.32 C ATOM 3946 CA SER H 547 3.524-120.223 -0.851 1.00 92.85 C ATOM 3947 CA ALA H 548 3.858-121.206 2.816 1.00 90.08 C ATOM 3948 CA GLY H 549 0.927-122.977 4.466 1.00 90.91 C ATOM 3949 CA ALA H 550 -1.135-121.995 7.500 1.00 91.13 C ATOM 3950 CA SER H 551 -0.675-124.862 9.967 1.00100.19 C ATOM 3951 CA ASN H 552 1.917-127.343 8.686 1.00104.06 C ATOM 3952 CA THR H 553 4.891-125.745 6.919 1.00106.97 C ATOM 3953 CA ALA H 554 8.541-126.549 7.644 1.00 99.49 C ATOM 3954 CA LEU H 555 11.696-124.431 7.897 1.00 96.94 C ATOM 3955 CA ASP H 556 12.095-124.175 4.125 1.00102.71 C ATOM 3956 CA ASN H 557 8.789-122.283 3.993 1.00 96.60 C ATOM 3957 CA VAL H 558 9.486-119.645 6.645 1.00 94.33 C ATOM 3958 CA MET H 559 11.938-116.817 7.290 1.00 91.23 C ATOM 3959 CA ILE H 560 13.355-116.282 10.775 1.00 92.00 C ATOM 3960 CA THR H 561 14.891-112.920 11.660 1.00 87.47 C ATOM 3961 CA ASP H 562 18.279-112.826 13.379 1.00 81.30 C ATOM 3962 CA GLU H 563 18.580-110.159 16.076 1.00 89.69 C ATOM 3963 CA GLU H 564 22.381-110.140 16.284 1.00 90.14 C ATOM 3964 CA GLU H 565 23.601-106.531 16.214 1.00 96.30 C ATOM 3965 CA ILE H 566 22.277-106.269 19.774 1.00 91.64 C ATOM 3966 CA LYS H 567 24.701-108.619 21.523 1.00 90.93 C ATOM 3967 CA ALA H 568 26.740-105.551 22.479 1.00 90.65 C ATOM 3968 CA THR H 569 24.128-104.097 24.834 1.00 83.11 C ATOM 3969 CA ASN H 570 21.391-106.691 25.332 1.00 83.83 C ATOM 3970 CA PRO H 571 21.758-110.207 26.807 1.00 91.78 C ATOM 3971 CA VAL H 572 21.043-113.487 25.013 1.00 93.64 C ATOM 3972 CA ALA H 573 17.404-114.612 25.059 1.00 93.83 C ATOM 3973 CA THR H 574 18.323-118.243 25.745 1.00 85.56 C ATOM 3974 CA GLU H 575 21.132-117.947 28.301 1.00 91.42 C ATOM 3975 CA ARG H 576 21.055-116.454 31.798 1.00 96.07 C ATOM 3976 CA PHE H 577 21.291-112.780 32.734 1.00 94.79 C ATOM 3977 CA GLY H 578 23.898-113.385 35.420 1.00100.50 C ATOM 3978 CA THR H 579 24.520-114.768 38.903 1.00 99.09 C ATOM 3979 CA VAL H 580 23.474-113.514 42.342 1.00 94.90 C ATOM 3980 CA ALA H 581 24.422-114.378 45.928 1.00 86.34 C ATOM 3981 CA VAL H 582 21.792-116.200 47.991 1.00 91.97 C ATOM 3982 CA ASN H 583 23.376-116.320 51.457 1.00 91.49 C ATOM 3983 CA LEU H 584 26.206-115.289 53.786 1.00100.35 C ATOM 3984 CA GLN H 585 29.527-116.999 54.539 1.00112.09 C ATOM 3985 CA SER H 586 29.652-116.834 58.341 1.00126.02 C ATOM 3986 CA SER H 587 31.217-120.277 58.831 1.00127.29 C ATOM 3987 CA SER H 588 28.673-121.401 56.229 1.00117.50 C ATOM 3988 CA THR H 589 29.691-123.217 53.049 1.00123.41 C ATOM 3989 CA ASP H 590 29.574-120.253 50.673 1.00109.33 C ATOM 3990 CA PRO H 591 28.754-119.040 48.172 1.00111.75 C ATOM 3991 CA ALA H 592 25.252-119.451 46.751 1.00 97.18 C ATOM 3992 CA THR H 593 25.584-117.831 43.326 1.00100.01 C ATOM 3993 CA GLY H 594 22.261-118.522 41.615 1.00 87.79 C ATOM 3994 CA ASP H 595 21.433-118.030 37.941 1.00 97.71 C ATOM 3995 CA VAL H 596 19.140-115.177 36.905 1.00 96.93 C ATOM 3996 CA HIS H 597 16.472-115.879 34.290 1.00 93.03 C ATOM 3997 CA VAL H 598 14.473-112.672 34.723 1.00 91.39 C ATOM 3998 CA MET H 599 15.673-109.150 35.516 1.00 98.17 C ATOM 3999 CA GLY H 600 14.271-105.797 34.405 1.00 93.20 C ATOM 4000 CA ALA H 601 15.023-102.273 35.631 1.00 82.16 C ATOM 4001 CA LEU H 602 18.020-101.379 37.798 1.00 92.68 C ATOM 4002 CA PRO H 603 19.435 -97.824 37.548 1.00 80.15 C ATOM 4003 CA GLY H 604 22.241 -97.855 34.987 1.00 86.95 C ATOM 4004 CA MET H 605 20.827-100.203 32.357 1.00 81.01 C ATOM 4005 CA VAL H 606 21.449 -99.574 28.658 1.00 82.49 C ATOM 4006 CA TRP H 607 19.876-101.505 25.786 1.00 79.69 C ATOM 4007 CA GLN H 608 18.895-101.502 22.119 1.00 79.04 C ATOM 4008 CA ASP H 609 15.396-102.153 20.785 1.00 81.42 C ATOM 4009 CA ARG H 610 14.104-104.661 18.239 1.00 73.06 C ATOM 4010 CA ASP H 611 15.038-103.879 14.642 1.00 80.95 C ATOM 4011 CA VAL H 612 12.364-103.219 12.022 1.00 75.85 C ATOM 4012 CA TYR H 613 12.062-105.109 8.737 1.00 80.56 C ATOM 4013 CA LEU H 614 10.988-104.417 5.154 1.00 70.26 C ATOM 4014 CA GLN H 615 7.862-106.547 5.597 1.00 82.24 C ATOM 4015 CA GLY H 616 7.676-105.746 9.301 1.00 80.93 C ATOM 4016 CA PRO H 617 5.225-103.539 11.237 1.00 74.24 C ATOM 4017 CA ILE H 618 5.555 -99.750 11.430 1.00 80.07 C ATOM 4018 CA TRP H 619 3.590 -98.208 14.292 1.00 72.91 C ATOM 4019 CA ALA H 620 1.362 -99.289 17.174 1.00 69.30 C ATOM 4020 CA LYS H 621 -1.089 -97.455 19.429 1.00 71.29 C ATOM 4021 CA ILE H 622 0.283 -97.149 22.959 1.00 72.32 C ATOM 4022 CA PRO H 623 -2.469 -98.363 25.338 1.00 83.53 C ATOM 4023 CA HIS H 624 -3.984 -95.490 27.328 1.00 82.70 C ATOM 4024 CA THR H 625 -3.384 -96.323 30.989 1.00 85.60 C ATOM 4025 CA ASP H 626 -1.939 -94.791 34.156 1.00 84.63 C ATOM 4026 CA GLY H 627 1.605 -95.732 33.202 1.00 84.40 C ATOM 4027 CA HIS H 628 3.988 -97.669 30.983 1.00 84.15 C ATOM 4028 CA PHE H 629 7.696 -98.266 30.391 1.00 84.64 C ATOM 4029 CA HIS H 630 9.757 -97.519 27.279 1.00 71.17 C ATOM 4030 CA PRO H 631 6.538 -97.825 25.206 1.00 74.36 C ATOM 4031 CA SER H 632 8.472 -99.315 22.284 1.00 73.53 C ATOM 4032 CA PRO H 633 6.224-101.795 20.426 1.00 80.03 C ATOM 4033 CA LEU H 634 7.690-105.216 21.252 1.00 82.79 C ATOM 4034 CA MET H 635 7.062-106.284 17.659 1.00 75.20 C ATOM 4035 CA GLY H 636 9.269-103.358 16.664 1.00 79.31 C ATOM 4036 CA GLY H 637 8.555 -99.981 15.107 1.00 75.76 C ATOM 4037 CA PHE H 638 7.210 -96.833 16.749 1.00 77.29 C ATOM 4038 CA GLY H 639 4.899 -96.330 19.719 1.00 76.08 C ATOM 4039 CA LEU H 640 2.316 -93.629 19.072 1.00 76.12 C ATOM 4040 CA LYS H 641 -0.139 -92.220 21.604 1.00 77.82 C ATOM 4041 CA HIS H 642 -2.017 -90.909 18.582 1.00 82.57 C ATOM 4042 CA PRO H 643 -1.178 -93.181 15.610 1.00 82.97 C ATOM 4043 CA PRO H 644 -2.643 -92.957 12.081 1.00 71.23 C ATOM 4044 CA PRO H 645 -6.397 -93.324 12.721 1.00 78.92 C ATOM 4045 CA GLN H 646 -8.412 -96.242 11.371 1.00 78.82 C ATOM 4046 CA ILE H 647 -9.973 -95.651 7.960 1.00 68.59 C ATOM 4047 CA LEU H 648 -13.227 -97.601 7.676 1.00 77.82 C ATOM 4048 CA ILE H 649 -15.097 -98.270 4.432 1.00 72.78 C ATOM 4049 CA LYS H 650 -18.465 -99.895 3.704 1.00 73.47 C ATOM 4050 CA ASN H 651 -20.762-100.562 0.751 1.00 79.22 C ATOM 4051 CA THR H 652 -24.167 -98.913 1.145 1.00 79.45 C ATOM 4052 CA PRO H 653 -26.931-101.567 1.144 1.00 81.72 C ATOM 4053 CA VAL H 654 -29.374-101.361 -1.762 1.00 78.41 C ATOM 4054 CA PRO H 655 -32.676-103.097 -0.885 1.00 87.75 C ATOM 4055 CA ALA H 656 -34.269-105.208 -3.622 1.00 91.62 C ATOM 4056 CA ASN H 657 -37.897-104.868 -4.729 1.00 91.41 C ATOM 4057 CA PRO H 658 -40.122-104.547 -1.618 1.00 89.72 C ATOM 4058 CA PRO H 659 -43.671-105.984 -1.287 1.00 93.11 C ATOM 4059 CA ALA H 660 -46.881-104.169 -2.226 1.00 84.80 C ATOM 4060 CA GLU H 661 -48.104-103.795 1.354 1.00 88.87 C ATOM 4061 CA PHE H 662 -46.383-102.682 4.563 1.00 92.61 C ATOM 4062 CA SER H 663 -44.441-105.079 6.789 1.00 89.93 C ATOM 4063 CA ALA H 664 -42.722-103.854 9.957 1.00 90.97 C ATOM 4064 CA THR H 665 -40.462-106.912 9.801 1.00 89.27 C ATOM 4065 CA LYS H 666 -36.716-106.355 9.450 1.00 87.61 C ATOM 4066 CA PHE H 667 -35.877-105.953 5.763 1.00 87.79 C ATOM 4067 CA ALA H 668 -33.590-108.665 4.374 1.00 91.25 C ATOM 4068 CA SER H 669 -33.925-108.556 0.579 1.00 90.41 C ATOM 4069 CA PHE H 670 -30.811-106.729 -0.627 1.00 90.21 C ATOM 4070 CA ILE H 671 -29.197-106.430 -4.053 1.00 86.21 C ATOM 4071 CA THR H 672 -25.792-108.117 -3.947 1.00 93.40 C ATOM 4072 CA GLN H 673 -23.013-105.815 -5.150 1.00 93.32 C ATOM 4073 CA TYR H 674 -19.361-104.930 -4.565 1.00 85.75 C ATOM 4074 CA SER H 675 -16.996-102.021 -5.200 1.00 81.02 C ATOM 4075 CA THR H 676 -13.459-101.364 -6.420 1.00 79.37 C ATOM 4076 CA GLY H 677 -11.107 -98.410 -6.753 1.00 74.95 C ATOM 4077 CA GLN H 678 -7.617 -97.034 -6.219 1.00 76.13 C ATOM 4078 CA VAL H 679 -6.016 -95.593 -3.095 1.00 74.66 C ATOM 4079 CA SER H 680 -3.004 -93.328 -2.619 1.00 78.06 C ATOM 4080 CA VAL H 681 -0.789 -92.999 0.451 1.00 76.55 C ATOM 4081 CA GLU H 682 1.950 -90.389 0.805 1.00 82.01 C ATOM 4082 CA ILE H 683 4.380 -90.402 3.727 1.00 79.14 C ATOM 4083 CA GLU H 684 7.263 -88.042 4.443 1.00 81.12 C ATOM 4084 CA TRP H 685 10.120 -89.680 6.337 1.00 76.45 C ATOM 4085 CA GLU H 686 12.738 -87.676 8.219 1.00 77.77 C ATOM 4086 CA LEU H 687 16.203 -89.191 7.912 1.00 80.08 C ATOM 4087 CA GLN H 688 19.303 -88.861 10.075 1.00 77.49 C ATOM 4088 CA LYS H 689 22.556 -88.814 8.104 1.00 87.20 C ATOM 4089 CA GLU H 690 25.556 -90.640 9.571 1.00 86.19 C ATOM 4090 CA ASN H 691 28.642 -88.865 10.899 1.00 88.76 C ATOM 4091 CA SER H 692 31.400 -91.419 11.468 1.00 89.54 C ATOM 4092 CA LYS H 693 35.155 -90.980 11.088 1.00 83.60 C ATOM 4093 CA ARG H 694 35.456 -94.754 10.794 1.00 79.62 C ATOM 4094 CA TRP H 695 38.405 -95.487 8.508 1.00 74.36 C ATOM 4095 CA ASN H 696 37.679 -99.049 7.377 1.00 75.80 C ATOM 4096 CA PRO H 697 34.720 -99.849 5.068 1.00 76.64 C ATOM 4097 CA GLU H 698 31.236-100.623 6.405 1.00 79.86 C ATOM 4098 CA VAL H 699 28.958-103.644 6.087 1.00 72.86 C ATOM 4099 CA GLN H 700 26.369-103.094 3.353 1.00 78.73 C ATOM 4100 CA TYR H 701 23.371-105.109 2.205 1.00 84.49 C ATOM 4101 CA THR H 702 24.023-106.238 -1.363 1.00 86.03 C ATOM 4102 CA SER H 703 22.762-108.678 -3.982 1.00 84.59 C ATOM 4103 CA ASN H 704 24.696-111.797 -4.969 1.00 95.13 C ATOM 4104 CA TYR H 705 26.562-110.599 -8.058 1.00 87.10 C ATOM 4105 CA ALA H 706 26.937-114.275 -8.965 1.00 95.57 C ATOM 4106 CA LYS H 707 24.996-115.858 -11.826 1.00 95.52 C ATOM 4107 CA SER H 708 21.442-116.914 -10.954 1.00 89.56 C ATOM 4108 CA ALA H 709 18.249-118.143 -12.626 1.00 92.33 C ATOM 4109 CA ASN H 710 16.030-115.926 -10.472 1.00 91.08 C ATOM 4110 CA VAL H 711 16.508-112.240 -9.676 1.00 98.76 C ATOM 4111 CA ASP H 712 15.791-111.358 -6.045 1.00 86.48 C ATOM 4112 CA PHE H 713 12.511-109.536 -5.370 1.00 84.70 C ATOM 4113 CA THR H 714 10.961-110.044 -8.802 1.00 82.84 C ATOM 4114 CA VAL H 715 8.396-112.280 -10.492 1.00 91.00 C ATOM 4115 CA ASP H 716 8.572-115.846 -11.786 1.00 93.58 C ATOM 4116 CA ASN H 717 7.445-117.207 -15.153 1.00 92.67 C ATOM 4117 CA ASN H 718 3.957-117.600 -13.678 1.00 94.74 C ATOM 4118 CA GLY H 719 3.990-113.962 -12.581 1.00 92.13 C ATOM 4119 CA LEU H 720 4.252-113.883 -8.798 1.00 85.83 C ATOM 4120 CA TYR H 721 6.148-111.430 -6.597 1.00 88.32 C ATOM 4121 CA THR H 722 8.290-113.122 -3.956 1.00 82.31 C ATOM 4122 CA GLU H 723 10.444-111.601 -1.221 1.00 89.82 C ATOM 4123 CA PRO H 724 13.634-113.720 -0.890 1.00 80.47 C ATOM 4124 CA ARG H 725 14.254-112.846 2.770 1.00 84.47 C ATOM 4125 CA PRO H 726 13.578-110.273 5.520 1.00 92.04 C ATOM 4126 CA ILE H 727 15.905-107.265 5.773 1.00 90.11 C ATOM 4127 CA GLY H 728 17.017-105.466 8.924 1.00 84.50 C ATOM 4128 CA THR H 729 18.254-101.879 9.090 1.00 82.90 C ATOM 4129 CA ARG H 730 21.447-102.184 11.128 1.00 80.63 C ATOM 4130 CA TYR H 731 24.492-102.215 8.845 1.00 80.78 C ATOM 4131 CA LEU H 732 26.302 -98.928 9.507 1.00 83.30 C ATOM 4132 CA THR H 733 28.382 -98.538 12.665 1.00 85.09 C ATOM 4133 CA ARG H 734 28.719 -96.040 15.509 1.00 77.30 C ATOM 4134 CA PRO H 735 30.872 -95.880 18.661 1.00 82.29 C ATOM 4135 CA LEU H 736 28.966 -96.876 21.805 1.00 84.95 C TER 4136 LEU H 736 ATOM 4137 CA VAL I 221 41.720 -44.923 -70.341 1.00 89.36 C ATOM 4138 CA GLY I 222 44.937 -42.980 -69.788 1.00 80.79 C ATOM 4139 CA ASN I 223 44.922 -43.338 -66.014 1.00 82.92 C ATOM 4140 CA ALA I 224 46.468 -46.125 -63.937 1.00 77.62 C ATOM 4141 CA SER I 225 43.891 -48.436 -62.368 1.00 74.97 C ATOM 4142 CA GLY I 226 46.155 -49.403 -59.471 1.00 78.87 C ATOM 4143 CA ASN I 227 49.666 -49.457 -58.019 1.00 83.66 C ATOM 4144 CA TRP I 228 52.284 -52.156 -57.438 1.00 82.28 C ATOM 4145 CA HIS I 229 51.649 -53.273 -53.858 1.00 86.84 C ATOM 4146 CA CYS I 230 54.131 -55.989 -52.893 1.00 85.94 C ATOM 4147 CA ASP I 231 55.828 -56.206 -49.495 1.00 80.21 C ATOM 4148 CA SER I 232 55.827 -57.809 -46.044 1.00 86.39 C ATOM 4149 CA THR I 233 55.189 -56.324 -42.600 1.00 84.35 C ATOM 4150 CA TRP I 234 56.038 -57.936 -39.262 1.00 85.01 C ATOM 4151 CA LEU I 235 53.828 -56.875 -36.356 1.00 88.22 C ATOM 4152 CA GLY I 236 54.463 -58.770 -33.129 1.00 81.83 C ATOM 4153 CA ASP I 237 51.909 -61.576 -33.241 1.00 75.65 C ATOM 4154 CA ARG I 238 50.864 -60.923 -36.840 1.00 82.11 C ATOM 4155 CA VAL I 239 52.420 -60.694 -40.300 1.00 78.60 C ATOM 4156 CA ILE I 240 50.997 -59.224 -43.502 1.00 84.27 C ATOM 4157 CA THR I 241 52.149 -60.389 -46.933 1.00 78.30 C ATOM 4158 CA THR I 242 51.195 -58.629 -50.161 1.00 82.73 C ATOM 4159 CA SER I 243 52.112 -60.003 -53.587 1.00 78.96 C ATOM 4160 CA THR I 244 51.667 -58.578 -57.082 1.00 80.48 C ATOM 4161 CA ARG I 245 52.245 -60.347 -60.400 1.00 82.66 C ATOM 4162 CA THR I 246 51.672 -59.627 -64.088 1.00 79.18 C ATOM 4163 CA TRP I 247 49.264 -62.057 -65.742 1.00 77.23 C ATOM 4164 CA ALA I 248 48.251 -62.926 -69.302 1.00 82.77 C ATOM 4165 CA LEU I 249 45.006 -64.522 -70.484 1.00 85.27 C ATOM 4166 CA PRO I 250 44.405 -65.960 -73.990 1.00 92.53 C ATOM 4167 CA THR I 251 41.051 -67.029 -75.443 1.00 89.04 C ATOM 4168 CA TYR I 252 40.322 -70.655 -74.540 1.00 86.94 C ATOM 4169 CA ASN I 253 38.406 -73.197 -76.622 1.00 84.23 C ATOM 4170 CA ASN I 254 37.545 -70.358 -79.004 1.00 86.92 C ATOM 4171 CA HIS I 255 34.745 -69.137 -76.728 1.00 83.27 C ATOM 4172 CA LEU I 256 33.319 -72.658 -76.530 1.00 80.23 C ATOM 4173 CA TYR I 257 32.376 -75.275 -73.950 1.00 93.20 C ATOM 4174 CA LYS I 258 33.509 -78.789 -74.869 1.00 90.92 C ATOM 4175 CA GLN I 259 32.617 -82.272 -73.637 1.00 91.11 C ATOM 4176 CA ILE I 260 35.715 -84.251 -72.670 1.00 88.65 C ATOM 4177 CA SER I 261 36.278 -87.869 -71.643 1.00101.33 C ATOM 4178 CA SER I 262 38.630 -90.851 -71.802 1.00102.41 C ATOM 4179 CA ALA I 263 36.571 -92.262 -74.665 1.00101.08 C ATOM 4180 CA SER I 264 38.710 -93.673 -77.479 1.00105.99 C ATOM 4181 CA THR I 265 42.076 -93.337 -75.736 1.00109.14 C ATOM 4182 CA GLY I 266 44.626 -95.386 -73.805 1.00108.29 C ATOM 4183 CA ALA I 267 41.557 -96.661 -71.958 1.00104.15 C ATOM 4184 CA SER I 268 42.436 -98.243 -68.604 1.00 98.67 C ATOM 4185 CA ASN I 269 39.368 -98.640 -66.395 1.00108.21 C ATOM 4186 CA ASP I 270 41.304 -96.854 -63.648 1.00 94.84 C ATOM 4187 CA ASN I 271 41.889 -93.650 -65.611 1.00 93.03 C ATOM 4188 CA HIS I 272 38.470 -93.016 -67.153 1.00 98.39 C ATOM 4189 CA TYR I 273 36.982 -89.540 -66.764 1.00100.18 C ATOM 4190 CA PHE I 274 34.062 -87.400 -67.921 1.00 94.60 C ATOM 4191 CA GLY I 275 33.853 -83.618 -67.687 1.00 88.07 C ATOM 4192 CA TYR I 276 33.806 -80.362 -69.635 1.00 85.49 C ATOM 4193 CA SER I 277 36.192 -77.645 -70.814 1.00 88.51 C ATOM 4194 CA THR I 278 35.264 -74.007 -70.224 1.00 87.86 C ATOM 4195 CA PRO I 279 36.539 -70.897 -72.062 1.00 82.44 C ATOM 4196 CA TRP I 280 37.245 -69.469 -68.601 1.00 81.90 C ATOM 4197 CA GLY I 281 40.512 -68.978 -66.737 1.00 82.30 C ATOM 4198 CA TYR I 282 41.107 -68.797 -62.991 1.00 84.62 C ATOM 4199 CA PHE I 283 43.435 -67.155 -60.474 1.00 79.85 C ATOM 4200 CA ASP I 284 45.202 -69.440 -58.005 1.00 84.62 C ATOM 4201 CA PHE I 285 47.730 -68.774 -55.249 1.00 85.08 C ATOM 4202 CA ASN I 286 47.365 -71.922 -53.155 1.00 76.96 C ATOM 4203 CA ARG I 287 51.163 -72.114 -52.936 1.00 79.05 C ATOM 4204 CA PHE I 288 53.043 -70.647 -49.968 1.00 83.89 C ATOM 4205 CA HIS I 289 55.885 -69.184 -52.028 1.00 84.09 C ATOM 4206 CA CYS I 290 53.242 -67.017 -53.702 1.00 81.33 C ATOM 4207 CA HIS I 291 53.162 -64.884 -50.560 1.00 84.84 C ATOM 4208 CA PHE I 292 56.157 -65.469 -48.295 1.00 80.03 C ATOM 4209 CA SER I 293 59.694 -64.781 -49.473 1.00 84.08 C ATOM 4210 CA PRO I 294 62.549 -67.197 -48.680 1.00 80.66 C ATOM 4211 CA ARG I 295 63.782 -64.799 -45.984 1.00 80.38 C ATOM 4212 CA ASP I 296 60.253 -64.288 -44.648 1.00 82.58 C ATOM 4213 CA TRP I 297 59.698 -68.043 -44.671 1.00 80.37 C ATOM 4214 CA GLN I 298 62.862 -68.284 -42.575 1.00 80.28 C ATOM 4215 CA ARG I 299 61.795 -65.685 -40.008 1.00 80.46 C ATOM 4216 CA LEU I 300 58.482 -67.487 -39.600 1.00 74.44 C ATOM 4217 CA ILE I 301 60.163 -70.862 -39.092 1.00 79.36 C ATOM 4218 CA ASN I 302 62.975 -70.028 -36.673 1.00 81.85 C ATOM 4219 CA ASN I 303 60.775 -67.987 -34.333 1.00 79.98 C ATOM 4220 CA ASN I 304 57.197 -69.300 -34.358 1.00 79.01 C ATOM 4221 CA TRP I 305 55.562 -72.431 -32.939 1.00 84.59 C ATOM 4222 CA GLY I 306 52.630 -71.968 -35.308 1.00 77.37 C ATOM 4223 CA PHE I 307 50.701 -69.757 -37.712 1.00 72.51 C ATOM 4224 CA ARG I 308 47.395 -69.452 -39.571 1.00 77.50 C ATOM 4225 CA PRO I 309 45.568 -67.453 -42.276 1.00 77.34 C ATOM 4226 CA LYS I 310 43.242 -64.639 -41.189 1.00 78.50 C ATOM 4227 CA ARG I 311 42.101 -62.089 -43.768 1.00 78.92 C ATOM 4228 CA LEU I 312 42.344 -61.813 -47.547 1.00 78.48 C ATOM 4229 CA ASN I 313 42.327 -58.901 -49.988 1.00 79.96 C ATOM 4230 CA PHE I 314 42.234 -59.539 -53.736 1.00 76.41 C ATOM 4231 CA LYS I 315 42.819 -56.816 -56.329 1.00 81.17 C ATOM 4232 CA LEU I 316 42.561 -56.878 -60.121 1.00 74.28 C ATOM 4233 CA PHE I 317 43.701 -53.789 -62.016 1.00 76.54 C ATOM 4234 CA ASN I 318 45.392 -52.294 -65.080 1.00 76.39 C ATOM 4235 CA ILE I 319 43.324 -54.312 -67.546 1.00 73.46 C ATOM 4236 CA GLN I 320 45.016 -54.380 -70.949 1.00 79.16 C ATOM 4237 CA VAL I 321 43.024 -56.065 -73.715 1.00 85.36 C ATOM 4238 CA LYS I 322 45.205 -56.581 -76.789 1.00 95.24 C ATOM 4239 CA GLU I 323 43.899 -57.437 -80.258 1.00101.77 C ATOM 4240 CA VAL I 324 46.031 -59.540 -82.609 1.00109.63 C ATOM 4241 CA THR I 325 45.959 -60.144 -86.369 1.00115.71 C ATOM 4242 CA THR I 326 48.277 -62.020 -88.736 1.00127.61 C ATOM 4243 CA ASN I 327 48.790 -62.126 -92.509 1.00138.74 C ATOM 4244 CA ASP I 328 51.459 -63.461 -94.874 1.00141.04 C ATOM 4245 CA GLY I 329 53.938 -63.838 -92.024 1.00135.55 C ATOM 4246 CA VAL I 330 53.178 -60.349 -90.743 1.00132.19 C ATOM 4247 CA THR I 331 51.926 -60.400 -87.150 1.00121.59 C ATOM 4248 CA THR I 332 50.794 -57.095 -85.650 1.00108.21 C ATOM 4249 CA ILE I 333 49.213 -56.538 -82.233 1.00103.37 C ATOM 4250 CA ALA I 334 46.921 -53.609 -81.423 1.00102.12 C ATOM 4251 CA ASN I 335 44.838 -52.196 -78.570 1.00 88.77 C ATOM 4252 CA ASN I 336 41.108 -52.868 -78.451 1.00 88.97 C ATOM 4253 CA LEU I 337 40.262 -50.017 -76.080 1.00 72.35 C ATOM 4254 CA THR I 338 36.530 -50.719 -76.307 1.00 77.36 C ATOM 4255 CA SER I 339 36.865 -54.306 -75.077 1.00 86.31 C ATOM 4256 CA THR I 340 35.905 -55.976 -71.806 1.00 77.51 C ATOM 4257 CA VAL I 341 37.029 -58.924 -69.699 1.00 78.73 C ATOM 4258 CA GLN I 342 34.558 -60.670 -67.402 1.00 79.74 C ATOM 4259 CA VAL I 343 35.320 -61.602 -63.791 1.00 76.12 C ATOM 4260 CA PHE I 344 33.352 -63.151 -60.935 1.00 74.82 C ATOM 4261 CA SER I 345 33.903 -64.987 -57.654 1.00 84.81 C ATOM 4262 CA ASP I 346 32.199 -68.272 -56.804 1.00 85.79 C ATOM 4263 CA SER I 347 31.618 -67.147 -53.221 1.00 89.36 C ATOM 4264 CA GLU I 348 28.784 -69.649 -52.813 1.00 88.12 C ATOM 4265 CA TYR I 349 30.848 -72.677 -53.829 1.00 85.04 C ATOM 4266 CA GLN I 350 28.290 -73.567 -56.490 1.00 81.53 C ATOM 4267 CA LEU I 351 30.989 -74.495 -59.005 1.00 83.87 C ATOM 4268 CA PRO I 352 33.368 -77.498 -58.791 1.00 77.62 C ATOM 4269 CA TYR I 353 36.328 -76.527 -56.596 1.00 80.46 C ATOM 4270 CA VAL I 354 39.607 -77.403 -58.326 1.00 82.21 C ATOM 4271 CA LEU I 355 42.128 -75.685 -56.046 1.00 87.63 C ATOM 4272 CA GLY I 356 42.398 -78.662 -53.703 1.00 92.33 C ATOM 4273 CA SER I 357 44.466 -80.476 -56.319 1.00 86.39 C ATOM 4274 CA ALA I 358 48.064 -79.240 -56.380 1.00 84.63 C ATOM 4275 CA HIS I 359 47.988 -77.906 -59.945 1.00 86.15 C ATOM 4276 CA GLN I 360 50.314 -75.482 -61.718 1.00 91.25 C ATOM 4277 CA GLY I 361 49.577 -71.966 -62.931 1.00 90.17 C ATOM 4278 CA CYS I 362 49.772 -70.198 -59.586 1.00 90.61 C ATOM 4279 CA LEU I 363 51.473 -66.861 -58.995 1.00 85.33 C ATOM 4280 CA PRO I 364 55.219 -67.116 -59.767 1.00 72.28 C ATOM 4281 CA PRO I 365 57.364 -67.306 -56.600 1.00 88.70 C ATOM 4282 CA PHE I 366 59.528 -64.632 -58.237 1.00 85.02 C ATOM 4283 CA PRO I 367 57.834 -61.191 -58.440 1.00 78.63 C ATOM 4284 CA ALA I 368 59.449 -60.177 -61.743 1.00 83.26 C ATOM 4285 CA ASP I 369 58.136 -63.322 -63.454 1.00 79.01 C ATOM 4286 CA VAL I 370 55.068 -63.267 -65.703 1.00 74.50 C ATOM 4287 CA PHE I 371 52.513 -66.087 -65.800 1.00 84.11 C ATOM 4288 CA MET I 372 49.457 -67.272 -67.719 1.00 78.56 C ATOM 4289 CA ILE I 373 45.999 -67.857 -66.277 1.00 80.13 C ATOM 4290 CA PRO I 374 45.205 -71.599 -66.052 1.00 84.80 C ATOM 4291 CA GLN I 375 42.126 -72.826 -67.927 1.00 83.67 C ATOM 4292 CA TYR I 376 39.146 -74.000 -65.880 1.00 79.79 C ATOM 4293 CA GLY I 377 37.946 -77.580 -66.283 1.00 82.36 C ATOM 4294 CA TYR I 378 35.744 -79.762 -64.094 1.00 83.96 C ATOM 4295 CA LEU I 379 34.643 -83.399 -63.855 1.00 83.75 C ATOM 4296 CA THR I 380 31.407 -85.188 -62.953 1.00 87.50 C ATOM 4297 CA LEU I 381 29.923 -88.632 -62.294 1.00 88.95 C ATOM 4298 CA ASN I 382 31.601 -90.849 -64.885 1.00 94.82 C ATOM 4299 CA ASN I 383 31.026 -94.508 -65.739 1.00 99.02 C ATOM 4300 CA GLY I 384 34.045 -95.577 -67.777 1.00 90.65 C ATOM 4301 CA SER I 385 34.337 -92.786 -70.337 1.00101.55 C ATOM 4302 CA GLN I 386 30.542 -92.638 -70.161 1.00 96.16 C ATOM 4303 CA ALA I 387 28.498 -90.329 -67.932 1.00 95.25 C ATOM 4304 CA VAL I 388 25.269 -91.064 -66.067 1.00 92.34 C ATOM 4305 CA GLY I 389 21.980 -89.207 -65.678 1.00 88.42 C ATOM 4306 CA ARG I 390 22.859 -87.671 -62.327 1.00 84.07 C ATOM 4307 CA SER I 391 25.898 -85.949 -63.844 1.00 93.79 C ATOM 4308 CA SER I 392 26.152 -82.151 -63.716 1.00 81.13 C ATOM 4309 CA PHE I 393 27.013 -79.697 -66.490 1.00 79.96 C ATOM 4310 CA TYR I 394 27.716 -76.147 -65.327 1.00 81.54 C ATOM 4311 CA CYS I 395 27.729 -72.975 -67.421 1.00 81.41 C ATOM 4312 CA LEU I 396 29.883 -70.147 -66.072 1.00 84.20 C ATOM 4313 CA GLU I 397 27.976 -67.750 -68.327 1.00 85.84 C ATOM 4314 CA TYR I 398 24.937 -68.336 -66.119 1.00 84.87 C ATOM 4315 CA PHE I 399 26.719 -66.428 -63.355 1.00 83.57 C ATOM 4316 CA PRO I 400 26.470 -62.662 -62.832 1.00 83.98 C ATOM 4317 CA SER I 401 29.919 -61.298 -63.696 1.00 82.25 C ATOM 4318 CA GLN I 402 31.527 -57.851 -63.677 1.00 80.61 C ATOM 4319 CA MET I 403 32.725 -56.649 -67.082 1.00 78.27 C ATOM 4320 CA LEU I 404 35.857 -54.492 -67.084 1.00 80.97 C ATOM 4321 CA ARG I 405 37.375 -52.191 -69.697 1.00 72.30 C ATOM 4322 CA THR I 406 40.931 -50.846 -69.781 1.00 73.48 C ATOM 4323 CA GLY I 407 40.098 -48.261 -67.123 1.00 78.09 C ATOM 4324 CA ASN I 408 38.226 -50.556 -64.745 1.00 66.64 C ATOM 4325 CA ASN I 409 39.229 -52.809 -61.847 1.00 70.97 C ATOM 4326 CA PHE I 410 38.011 -55.520 -59.472 1.00 67.15 C ATOM 4327 CA THR I 411 38.400 -55.861 -55.708 1.00 77.50 C ATOM 4328 CA PHE I 412 37.388 -58.593 -53.261 1.00 74.69 C ATOM 4329 CA SER I 413 37.789 -59.353 -49.552 1.00 67.25 C ATOM 4330 CA TYR I 414 37.672 -62.705 -47.767 1.00 77.05 C ATOM 4331 CA THR I 415 37.840 -63.881 -44.153 1.00 69.43 C ATOM 4332 CA PHE I 416 39.400 -67.244 -43.312 1.00 76.15 C ATOM 4333 CA GLU I 417 37.414 -69.402 -40.901 1.00 76.18 C ATOM 4334 CA ASP I 418 38.788 -70.419 -37.502 1.00 88.86 C ATOM 4335 CA VAL I 419 41.357 -73.210 -37.867 1.00 89.45 C ATOM 4336 CA PRO I 420 44.135 -74.665 -35.648 1.00 81.11 C ATOM 4337 CA PHE I 421 47.698 -73.365 -35.982 1.00 82.00 C ATOM 4338 CA HIS I 422 50.124 -75.341 -38.129 1.00 85.76 C ATOM 4339 CA SER I 423 52.750 -77.325 -36.224 1.00 84.44 C ATOM 4340 CA SER I 424 55.945 -75.356 -36.796 1.00 76.49 C ATOM 4341 CA TYR I 425 57.565 -77.212 -33.920 1.00 76.18 C ATOM 4342 CA ALA I 426 59.320 -80.517 -33.281 1.00 84.47 C ATOM 4343 CA HIS I 427 58.729 -82.577 -30.143 1.00 81.66 C ATOM 4344 CA SER I 428 61.576 -82.935 -27.644 1.00 83.11 C ATOM 4345 CA GLN I 429 60.188 -86.236 -26.369 1.00 83.87 C ATOM 4346 CA SER I 430 59.030 -89.507 -27.926 1.00 88.57 C ATOM 4347 CA LEU I 431 55.574 -90.795 -26.978 1.00 80.71 C ATOM 4348 CA ASP I 432 57.190 -93.948 -25.587 1.00 88.68 C ATOM 4349 CA ARG I 433 59.684 -91.947 -23.530 1.00 89.46 C ATOM 4350 CA LEU I 434 57.831 -89.628 -21.137 1.00 77.25 C ATOM 4351 CA MET I 435 58.231 -91.316 -17.749 1.00 84.20 C ATOM 4352 CA ASN I 436 60.808 -90.393 -15.114 1.00 82.67 C ATOM 4353 CA PRO I 437 64.083 -92.306 -15.663 1.00 85.60 C ATOM 4354 CA LEU I 438 64.744 -92.261 -11.907 1.00 86.08 C ATOM 4355 CA ILE I 439 61.544 -93.618 -10.370 1.00 83.76 C ATOM 4356 CA ASP I 440 59.884 -97.030 -10.561 1.00 88.81 C ATOM 4357 CA GLN I 441 56.161 -97.604 -11.068 1.00 83.77 C ATOM 4358 CA TYR I 442 53.658 -98.849 -8.498 1.00 85.24 C ATOM 4359 CA LEU I 443 52.231-101.039 -11.255 1.00 84.17 C ATOM 4360 CA TYR I 444 53.236-104.622 -12.023 1.00 89.42 C ATOM 4361 CA TYR I 445 53.147-106.853 -15.097 1.00103.05 C ATOM 4362 CA LEU I 446 53.794-110.459 -16.116 1.00106.26 C ATOM 4363 CA ASN I 447 57.596-110.605 -16.138 1.00102.28 C ATOM 4364 CA ARG I 448 58.371-114.268 -16.799 1.00108.49 C ATOM 4365 CA THR I 449 56.078-117.192 -17.601 1.00108.29 C ATOM 4366 CA GLN I 450 58.832-119.781 -18.052 1.00121.80 C ATOM 4367 CA ASN I 451 60.410-119.674 -14.588 1.00126.21 C ATOM 4368 CA GLN I 452 64.112-120.504 -14.554 1.00142.27 C ATOM 4369 CA SER I 453 65.495-122.654 -11.737 1.00147.96 C ATOM 4370 CA GLY I 454 67.529-125.424 -13.335 1.00143.78 C ATOM 4371 CA SER I 455 64.657-127.562 -14.596 1.00143.69 C ATOM 4372 CA ALA I 456 64.945-126.009 -18.056 1.00141.64 C ATOM 4373 CA GLN I 457 61.192-125.386 -18.089 1.00130.97 C ATOM 4374 CA ASN I 458 58.731-125.209 -15.197 1.00125.96 C ATOM 4375 CA LYS I 459 55.852-122.893 -16.153 1.00120.64 C ATOM 4376 CA ASP I 460 55.001-120.680 -13.162 1.00128.03 C ATOM 4377 CA LEU I 461 53.934-117.025 -13.170 1.00108.04 C ATOM 4378 CA LEU I 462 56.121-114.112 -12.061 1.00102.71 C ATOM 4379 CA PHE I 463 55.532-110.351 -12.059 1.00100.23 C ATOM 4380 CA SER I 464 57.706-107.237 -11.804 1.00106.01 C ATOM 4381 CA ARG I 465 57.146-103.478 -11.585 1.00 98.77 C ATOM 4382 CA GLY I 466 58.302-100.959 -14.181 1.00 89.09 C ATOM 4383 CA SER I 467 61.743 -99.386 -13.905 1.00 88.59 C ATOM 4384 CA PRO I 468 64.249 -97.279 -15.881 1.00 87.80 C ATOM 4385 CA ALA I 469 65.900-100.662 -16.473 1.00 94.01 C ATOM 4386 CA GLY I 470 63.032-101.778 -18.700 1.00 96.49 C ATOM 4387 CA MET I 471 61.134 -98.870 -20.230 1.00 91.98 C ATOM 4388 CA SER I 472 59.716-100.814 -23.181 1.00 97.83 C ATOM 4389 CA VAL I 473 57.609-102.845 -20.746 1.00 95.01 C ATOM 4390 CA GLN I 474 56.242-100.005 -18.607 1.00 91.60 C ATOM 4391 CA PRO I 475 52.512 -99.167 -18.743 1.00 94.28 C ATOM 4392 CA LYS I 476 51.966 -96.081 -20.910 1.00 89.50 C ATOM 4393 CA ASN I 477 48.883 -93.892 -21.304 1.00 86.90 C ATOM 4394 CA TRP I 478 48.683 -93.218 -25.040 1.00 78.45 C ATOM 4395 CA LEU I 479 49.342 -94.804 -28.435 1.00 82.27 C ATOM 4396 CA PRO I 480 51.105 -93.617 -31.623 1.00 83.40 C ATOM 4397 CA GLY I 481 49.042 -92.268 -34.520 1.00 88.18 C ATOM 4398 CA PRO I 482 47.206 -94.322 -37.177 1.00 92.32 C ATOM 4399 CA CYS I 483 49.154 -96.313 -39.771 1.00 99.70 C ATOM 4400 CA TYR I 484 48.745 -97.459 -43.371 1.00 93.51 C ATOM 4401 CA ARG I 485 51.961 -99.250 -44.310 1.00 97.04 C ATOM 4402 CA GLN I 486 53.574 -98.594 -47.684 1.00 94.67 C ATOM 4403 CA GLN I 487 56.423-100.255 -49.566 1.00 94.35 C ATOM 4404 CA ARG I 488 59.991 -99.044 -49.041 1.00 95.14 C ATOM 4405 CA VAL I 489 62.274 -97.654 -51.752 1.00 92.83 C ATOM 4406 CA SER I 490 66.008 -96.930 -51.680 1.00101.57 C ATOM 4407 CA LYS I 491 67.467 -93.896 -53.453 1.00101.09 C ATOM 4408 CA THR I 492 70.329 -96.101 -54.650 1.00109.25 C ATOM 4409 CA LYS I 493 68.892 -98.204 -57.477 1.00106.75 C ATOM 4410 CA THR I 494 71.658-100.744 -56.863 1.00110.99 C ATOM 4411 CA ASP I 495 69.950-101.433 -53.533 1.00112.35 C ATOM 4412 CA ASN I 496 66.459-101.759 -55.012 1.00105.37 C ATOM 4413 CA ASN I 497 64.633-104.966 -55.899 1.00 99.84 C ATOM 4414 CA ASN I 498 64.149-105.622 -59.618 1.00109.15 C ATOM 4415 CA SER I 499 60.921-105.425 -61.668 1.00111.61 C ATOM 4416 CA ASN I 500 58.428-102.567 -62.013 1.00110.50 C ATOM 4417 CA PHE I 501 56.431-102.667 -58.774 1.00113.09 C ATOM 4418 CA THR I 502 55.549 -98.981 -59.115 1.00 97.74 C ATOM 4419 CA TRP I 503 51.917 -99.952 -59.677 1.00101.62 C ATOM 4420 CA THR I 504 51.537-103.641 -58.833 1.00104.30 C ATOM 4421 CA GLY I 505 53.393-103.015 -55.578 1.00100.83 C ATOM 4422 CA ALA I 506 52.186 -99.591 -54.456 1.00106.58 C ATOM 4423 CA SER I 507 49.411 -99.119 -51.901 1.00 96.29 C ATOM 4424 CA LYS I 508 46.047 -97.954 -53.237 1.00 95.95 C ATOM 4425 CA TYR I 509 42.337 -97.844 -52.400 1.00 92.84 C ATOM 4426 CA ASN I 510 39.406 -99.260 -54.373 1.00 89.63 C ATOM 4427 CA LEU I 511 36.583 -96.831 -55.139 1.00 86.90 C ATOM 4428 CA ASN I 512 33.670 -98.119 -57.226 1.00 95.68 C ATOM 4429 CA GLY I 513 35.788-100.474 -59.317 1.00 97.33 C ATOM 4430 CA ARG I 514 38.447 -97.997 -60.412 1.00 97.24 C ATOM 4431 CA GLU I 515 41.182 -98.009 -57.769 1.00 93.13 C ATOM 4432 CA SER I 516 43.530 -95.064 -57.224 1.00 89.37 C ATOM 4433 CA ILE I 517 47.053 -94.956 -55.800 1.00 95.49 C ATOM 4434 CA ILE I 518 47.647 -93.376 -52.396 1.00 84.97 C ATOM 4435 CA ASN I 519 49.893 -90.313 -52.331 1.00 91.43 C ATOM 4436 CA PRO I 520 50.949 -88.882 -48.968 1.00 92.21 C ATOM 4437 CA GLY I 521 48.410 -90.852 -46.951 1.00 79.21 C ATOM 4438 CA THR I 522 48.377 -91.347 -43.193 1.00 82.52 C ATOM 4439 CA ALA I 523 50.888 -88.944 -41.648 1.00 79.23 C ATOM 4440 CA MET I 524 53.749 -91.396 -41.118 1.00 92.66 C ATOM 4441 CA ALA I 525 57.498 -90.888 -40.743 1.00 87.85 C ATOM 4442 CA SER I 526 59.586 -91.239 -43.903 1.00 90.16 C ATOM 4443 CA HIS I 527 62.696 -92.993 -42.603 1.00 88.73 C ATOM 4444 CA LYS I 528 63.891 -94.295 -39.238 1.00 91.74 C ATOM 4445 CA ASP I 529 67.187 -93.861 -37.389 1.00106.05 C ATOM 4446 CA ASP I 530 70.130 -93.165 -39.700 1.00109.16 C ATOM 4447 CA LYS I 531 68.648 -94.870 -42.766 1.00 96.40 C ATOM 4448 CA ASP I 532 67.925 -91.492 -44.372 1.00 95.83 C ATOM 4449 CA LYS I 533 68.264 -93.095 -47.810 1.00 95.48 C ATOM 4450 CA PHE I 534 64.864 -94.808 -47.756 1.00 90.85 C ATOM 4451 CA PHE I 535 61.441 -93.330 -48.496 1.00 88.54 C ATOM 4452 CA PRO I 536 57.829 -94.462 -49.082 1.00 92.64 C ATOM 4453 CA MET I 537 56.989 -95.350 -52.689 1.00 87.09 C ATOM 4454 CA SER I 538 54.112 -92.870 -52.544 1.00 92.73 C ATOM 4455 CA GLY I 539 54.077 -91.390 -49.047 1.00 93.39 C ATOM 4456 CA VAL I 540 56.155 -88.245 -49.470 1.00 88.57 C ATOM 4457 CA MET I 541 55.870 -84.875 -51.200 1.00 94.47 C ATOM 4458 CA ILE I 542 58.040 -84.571 -54.314 1.00 93.90 C ATOM 4459 CA PHE I 543 58.549 -81.202 -56.002 1.00 92.27 C ATOM 4460 CA GLY I 544 59.976 -80.461 -59.445 1.00 85.85 C ATOM 4461 CA LYS I 545 63.258 -78.713 -60.188 1.00 90.03 C ATOM 4462 CA GLU I 546 62.749 -75.882 -62.684 1.00 89.07 C ATOM 4463 CA SER I 547 64.336 -77.753 -65.599 1.00 92.53 C ATOM 4464 CA ALA I 548 62.939 -81.175 -64.669 1.00 90.26 C ATOM 4465 CA GLY I 549 61.024 -83.107 -67.326 1.00 95.94 C ATOM 4466 CA ALA I 550 57.458 -84.413 -67.315 1.00 90.59 C ATOM 4467 CA SER I 551 57.800 -88.186 -67.750 1.00 98.76 C ATOM 4468 CA ASN I 552 61.460 -89.238 -67.622 1.00106.48 C ATOM 4469 CA THR I 553 63.557 -87.337 -65.067 1.00104.98 C ATOM 4470 CA ALA I 554 65.874 -88.958 -62.521 1.00 99.84 C ATOM 4471 CA LEU I 555 66.656 -88.253 -58.861 1.00 98.08 C ATOM 4472 CA ASP I 556 68.950 -85.336 -59.680 1.00103.89 C ATOM 4473 CA ASN I 557 65.952 -83.508 -61.157 1.00102.55 C ATOM 4474 CA VAL I 558 63.520 -83.878 -58.255 1.00 96.45 C ATOM 4475 CA MET I 559 63.263 -82.894 -54.595 1.00 89.85 C ATOM 4476 CA ILE I 560 61.882 -85.361 -52.055 1.00 90.84 C ATOM 4477 CA THR I 561 60.634 -84.074 -48.703 1.00 86.77 C ATOM 4478 CA ASP I 562 61.753 -85.813 -45.512 1.00 90.11 C ATOM 4479 CA GLU I 563 59.023 -86.132 -42.880 1.00 88.04 C ATOM 4480 CA GLU I 564 61.319 -86.856 -39.933 1.00 90.40 C ATOM 4481 CA GLU I 565 60.290 -84.649 -37.000 1.00 92.27 C ATOM 4482 CA ILE I 566 57.259 -86.928 -36.661 1.00 86.56 C ATOM 4483 CA LYS I 567 59.001 -90.131 -35.562 1.00 93.70 C ATOM 4484 CA ALA I 568 58.181 -89.164 -31.972 1.00 82.18 C ATOM 4485 CA THR I 569 54.415 -89.578 -32.341 1.00 79.90 C ATOM 4486 CA ASN I 570 53.708 -91.214 -35.700 1.00 83.15 C ATOM 4487 CA PRO I 571 54.892 -94.654 -36.907 1.00 91.11 C ATOM 4488 CA VAL I 572 57.150 -95.332 -39.894 1.00 91.04 C ATOM 4489 CA ALA I 573 55.374 -95.543 -43.261 1.00 97.71 C ATOM 4490 CA THR I 574 57.425 -98.550 -44.387 1.00 88.02 C ATOM 4491 CA GLU I 575 57.589-100.683 -41.236 1.00 99.05 C ATOM 4492 CA ARG I 576 54.760-102.316 -39.286 1.00 97.20 C ATOM 4493 CA PHE I 577 52.495-100.661 -36.724 1.00 91.30 C ATOM 4494 CA GLY I 578 52.919-103.455 -34.191 1.00 95.50 C ATOM 4495 CA THR I 579 52.015-107.042 -33.329 1.00 97.95 C ATOM 4496 CA VAL I 580 48.723-108.631 -32.262 1.00 96.76 C ATOM 4497 CA ALA I 581 47.699-112.008 -30.832 1.00 90.30 C ATOM 4498 CA VAL I 582 45.767-114.332 -33.151 1.00 94.49 C ATOM 4499 CA ASN I 583 44.840-117.235 -30.860 1.00 88.40 C ATOM 4500 CA LEU I 584 44.779-118.737 -27.362 1.00103.66 C ATOM 4501 CA GLN I 585 47.338-120.910 -25.562 1.00109.75 C ATOM 4502 CA SER I 586 45.139-123.655 -24.100 1.00124.21 C ATOM 4503 CA SER I 587 47.620-126.491 -24.689 1.00129.05 C ATOM 4504 CA SER I 588 48.068-124.894 -28.116 1.00119.53 C ATOM 4505 CA THR I 589 51.479-123.862 -29.437 1.00125.74 C ATOM 4506 CA ASP I 590 51.259-120.149 -28.653 1.00116.33 C ATOM 4507 CA PRO I 591 51.556-117.373 -29.430 1.00110.04 C ATOM 4508 CA ALA I 592 50.354-116.044 -32.784 1.00107.95 C ATOM 4509 CA THR I 593 51.711-112.490 -32.767 1.00 97.56 C ATOM 4510 CA GLY I 594 50.935-111.159 -36.242 1.00 93.51 C ATOM 4511 CA ASP I 595 52.273-107.971 -37.824 1.00 96.92 C ATOM 4512 CA VAL I 596 49.946-104.997 -38.295 1.00 93.55 C ATOM 4513 CA HIS I 597 50.112-103.101 -41.584 1.00 91.15 C ATOM 4514 CA VAL I 598 46.951-101.036 -41.142 1.00 88.35 C ATOM 4515 CA MET I 599 45.454 -99.526 -37.987 1.00104.36 C ATOM 4516 CA GLY I 600 43.478 -96.309 -37.536 1.00 95.59 C ATOM 4517 CA ALA I 601 41.450 -95.051 -34.571 1.00 86.60 C ATOM 4518 CA LEU I 602 41.657 -96.542 -31.076 1.00 94.90 C ATOM 4519 CA PRO I 603 40.884 -94.263 -28.090 1.00 82.50 C ATOM 4520 CA GLY I 604 44.168 -92.806 -26.845 1.00 81.65 C ATOM 4521 CA MET I 605 45.979 -92.146 -30.119 1.00 85.83 C ATOM 4522 CA VAL I 606 48.189 -89.080 -30.534 1.00 86.79 C ATOM 4523 CA TRP I 607 49.831 -87.956 -33.773 1.00 81.70 C ATOM 4524 CA GLN I 608 51.321 -85.071 -35.744 1.00 84.83 C ATOM 4525 CA ASP I 609 50.189 -83.963 -39.199 1.00 77.63 C ATOM 4526 CA ARG I 610 52.113 -83.498 -42.443 1.00 77.03 C ATOM 4527 CA ASP I 611 54.384 -80.451 -42.502 1.00 82.75 C ATOM 4528 CA VAL I 612 53.850 -77.660 -45.029 1.00 85.33 C ATOM 4529 CA TYR I 613 56.516 -76.394 -47.427 1.00 79.60 C ATOM 4530 CA LEU I 614 57.547 -73.114 -49.053 1.00 77.01 C ATOM 4531 CA GLN I 615 56.385 -74.346 -52.460 1.00 80.30 C ATOM 4532 CA GLY I 616 53.724 -76.558 -50.908 1.00 81.27 C ATOM 4533 CA PRO I 617 49.916 -76.193 -50.866 1.00 77.08 C ATOM 4534 CA ILE I 618 48.077 -73.930 -48.419 1.00 79.96 C ATOM 4535 CA TRP I 619 44.385 -74.760 -48.075 1.00 71.06 C ATOM 4536 CA ALA I 620 41.858 -77.272 -49.404 1.00 67.17 C ATOM 4537 CA LYS I 621 38.061 -77.384 -49.467 1.00 70.06 C ATOM 4538 CA ILE I 622 36.744 -80.024 -47.074 1.00 79.30 C ATOM 4539 CA PRO I 623 34.238 -82.162 -49.040 1.00 78.51 C ATOM 4540 CA HIS I 624 30.659 -81.555 -47.895 1.00 84.22 C ATOM 4541 CA THR I 625 29.358 -84.916 -46.682 1.00 89.19 C ATOM 4542 CA ASP I 626 27.670 -86.504 -43.669 1.00 86.91 C ATOM 4543 CA GLY I 627 30.956 -86.940 -41.840 1.00 84.97 C ATOM 4544 CA HIS I 628 34.744 -86.907 -41.875 1.00 86.66 C ATOM 4545 CA PHE I 629 37.754 -87.426 -39.609 1.00 80.30 C ATOM 4546 CA HIS I 630 40.480 -84.936 -38.674 1.00 74.61 C ATOM 4547 CA PRO I 631 39.779 -83.096 -41.976 1.00 69.08 C ATOM 4548 CA SER I 632 43.457 -82.182 -42.335 1.00 77.34 C ATOM 4549 CA PRO I 633 44.369 -82.060 -46.052 1.00 83.55 C ATOM 4550 CA LEU I 634 46.579 -85.121 -46.584 1.00 81.22 C ATOM 4551 CA MET I 635 48.794 -83.044 -48.869 1.00 76.34 C ATOM 4552 CA GLY I 636 49.277 -80.737 -45.895 1.00 83.52 C ATOM 4553 CA GLY I 637 47.989 -77.273 -45.051 1.00 77.24 C ATOM 4554 CA PHE I 638 44.576 -76.257 -43.743 1.00 79.02 C ATOM 4555 CA GLY I 639 41.136 -77.788 -44.211 1.00 72.55 C ATOM 4556 CA LEU I 640 38.479 -75.157 -44.855 1.00 77.03 C ATOM 4557 CA LYS I 641 34.729 -75.752 -45.069 1.00 80.14 C ATOM 4558 CA HIS I 642 34.604 -72.361 -46.765 1.00 79.55 C ATOM 4559 CA PRO I 643 38.017 -71.748 -48.402 1.00 81.60 C ATOM 4560 CA PRO I 644 39.006 -68.755 -50.574 1.00 76.47 C ATOM 4561 CA PRO I 645 36.428 -68.891 -53.400 1.00 82.38 C ATOM 4562 CA GLN I 646 37.415 -69.473 -57.019 1.00 81.88 C ATOM 4563 CA ILE I 647 38.090 -66.312 -59.008 1.00 77.42 C ATOM 4564 CA LEU I 648 37.170 -66.865 -62.656 1.00 80.12 C ATOM 4565 CA ILE I 649 38.192 -64.599 -65.536 1.00 74.46 C ATOM 4566 CA LYS I 650 37.295 -64.595 -69.238 1.00 77.47 C ATOM 4567 CA ASN I 651 37.875 -62.474 -72.343 1.00 76.67 C ATOM 4568 CA THR I 652 34.637 -61.179 -73.851 1.00 75.60 C ATOM 4569 CA PRO I 653 34.241 -62.480 -77.430 1.00 81.94 C ATOM 4570 CA VAL I 654 34.244 -59.807 -80.136 1.00 80.49 C ATOM 4571 CA PRO I 655 32.523 -61.079 -83.317 1.00 93.94 C ATOM 4572 CA ALA I 656 34.172 -60.169 -86.627 1.00 93.03 C ATOM 4573 CA ASN I 657 32.321 -58.569 -89.542 1.00 91.23 C ATOM 4574 CA PRO I 658 28.948 -60.346 -90.001 1.00 87.91 C ATOM 4575 CA PRO I 659 27.231 -60.976 -93.380 1.00 90.28 C ATOM 4576 CA ALA I 660 24.793 -58.608 -95.100 1.00 84.55 C ATOM 4577 CA GLU I 661 21.760 -60.847 -94.612 1.00 91.92 C ATOM 4578 CA PHE I 662 20.433 -62.779 -91.608 1.00 96.29 C ATOM 4579 CA SER I 663 21.616 -66.292 -90.743 1.00 90.75 C ATOM 4580 CA ALA I 664 20.262 -68.117 -87.692 1.00 90.34 C ATOM 4581 CA THR I 665 23.355 -70.334 -87.760 1.00 88.35 C ATOM 4582 CA LYS I 666 25.662 -70.281 -84.734 1.00 86.34 C ATOM 4583 CA PHE I 667 28.117 -67.405 -85.109 1.00 85.56 C ATOM 4584 CA ALA I 668 31.760 -68.473 -85.371 1.00 88.77 C ATOM 4585 CA SER I 669 33.677 -65.525 -86.839 1.00 90.04 C ATOM 4586 CA PHE I 670 35.420 -63.915 -83.865 1.00 87.93 C ATOM 4587 CA ILE I 671 38.273 -61.420 -83.626 1.00 89.65 C ATOM 4588 CA THR I 672 41.244 -63.115 -81.966 1.00 95.60 C ATOM 4589 CA GLN I 673 42.530 -61.148 -78.975 1.00 98.85 C ATOM 4590 CA TYR I 674 44.066 -61.568 -75.521 1.00 87.62 C ATOM 4591 CA SER I 675 44.456 -59.570 -72.310 1.00 83.92 C ATOM 4592 CA THR I 676 47.071 -58.768 -69.677 1.00 84.56 C ATOM 4593 CA GLY I 677 47.241 -56.962 -66.346 1.00 74.88 C ATOM 4594 CA GLN I 678 48.467 -57.001 -62.760 1.00 79.72 C ATOM 4595 CA VAL I 679 46.953 -58.638 -59.691 1.00 76.26 C ATOM 4596 CA SER I 680 47.436 -57.985 -55.981 1.00 76.89 C ATOM 4597 CA VAL I 681 46.909 -60.395 -53.092 1.00 75.85 C ATOM 4598 CA GLU I 682 47.117 -59.386 -49.437 1.00 82.82 C ATOM 4599 CA ILE I 683 46.987 -61.942 -46.632 1.00 80.89 C ATOM 4600 CA GLU I 684 47.196 -61.388 -42.883 1.00 88.14 C ATOM 4601 CA TRP I 685 48.772 -64.296 -41.011 1.00 77.40 C ATOM 4602 CA GLU I 686 48.325 -64.796 -37.275 1.00 77.92 C ATOM 4603 CA LEU I 687 51.489 -66.084 -35.613 1.00 75.41 C ATOM 4604 CA GLN I 688 52.051 -67.949 -32.360 1.00 78.20 C ATOM 4605 CA LYS I 689 55.234 -66.952 -30.538 1.00 87.87 C ATOM 4606 CA GLU I 690 57.231 -69.690 -28.806 1.00 88.03 C ATOM 4607 CA ASN I 691 57.529 -69.996 -25.031 1.00 88.71 C ATOM 4608 CA SER I 692 60.259 -72.500 -24.192 1.00 88.94 C ATOM 4609 CA LYS I 693 62.651 -72.508 -21.239 1.00 81.85 C ATOM 4610 CA ARG I 694 64.947 -74.778 -23.236 1.00 79.73 C ATOM 4611 CA TRP I 695 68.511 -73.996 -22.186 1.00 75.38 C ATOM 4612 CA ASN I 696 70.521 -75.358 -25.121 1.00 80.75 C ATOM 4613 CA PRO I 697 70.379 -73.705 -28.582 1.00 73.64 C ATOM 4614 CA GLU I 698 67.788 -74.676 -31.195 1.00 84.89 C ATOM 4615 CA VAL I 699 68.065 -76.048 -34.725 1.00 75.53 C ATOM 4616 CA GLN I 700 67.706 -73.257 -37.287 1.00 81.78 C ATOM 4617 CA TYR I 701 67.490 -73.254 -41.073 1.00 84.84 C ATOM 4618 CA THR I 702 70.540 -71.427 -42.413 1.00 83.54 C ATOM 4619 CA SER I 703 72.494 -70.867 -45.619 1.00 85.90 C ATOM 4620 CA ASN I 704 75.891 -72.450 -46.245 1.00 97.26 C ATOM 4621 CA TYR I 705 78.248 -69.657 -45.197 1.00 87.81 C ATOM 4622 CA ALA I 706 80.892 -71.421 -47.285 1.00 93.35 C ATOM 4623 CA LYS I 707 82.110 -70.022 -50.603 1.00 91.88 C ATOM 4624 CA SER I 708 79.886 -70.815 -53.592 1.00 91.27 C ATOM 4625 CA ALA I 709 79.440 -69.876 -57.255 1.00 94.58 C ATOM 4626 CA ASN I 710 75.650 -69.704 -56.959 1.00 96.54 C ATOM 4627 CA VAL I 711 73.610 -67.980 -54.259 1.00 94.87 C ATOM 4628 CA ASP I 712 70.612 -70.006 -53.088 1.00 90.89 C ATOM 4629 CA PHE I 713 67.202 -68.824 -54.309 1.00 91.16 C ATOM 4630 CA THR I 714 68.454 -66.360 -56.918 1.00 90.28 C ATOM 4631 CA VAL I 715 68.931 -66.161 -60.681 1.00 93.05 C ATOM 4632 CA ASP I 716 71.615 -67.535 -62.990 1.00 91.49 C ATOM 4633 CA ASN I 717 73.533 -65.737 -65.738 1.00 94.61 C ATOM 4634 CA ASN I 718 70.662 -66.559 -68.099 1.00 97.21 C ATOM 4635 CA GLY I 719 68.183 -65.023 -65.667 1.00 98.56 C ATOM 4636 CA LEU I 720 66.136 -67.830 -64.148 1.00 91.08 C ATOM 4637 CA TYR I 721 64.821 -68.164 -60.593 1.00 87.76 C ATOM 4638 CA THR I 722 65.528 -71.560 -59.040 1.00 85.31 C ATOM 4639 CA GLU I 723 64.550 -72.938 -55.640 1.00 86.77 C ATOM 4640 CA PRO I 724 67.477 -75.048 -54.312 1.00 81.43 C ATOM 4641 CA ARG I 725 65.315 -77.304 -52.125 1.00 83.34 C ATOM 4642 CA PRO I 726 61.982 -77.581 -50.265 1.00 95.78 C ATOM 4643 CA ILE I 727 61.780 -76.172 -46.730 1.00 88.04 C ATOM 4644 CA GLY I 728 59.753 -77.522 -43.822 1.00 89.04 C ATOM 4645 CA THR I 729 58.609 -75.508 -40.809 1.00 85.42 C ATOM 4646 CA ARG I 730 59.628 -77.713 -37.888 1.00 82.88 C ATOM 4647 CA TYR I 731 62.896 -76.491 -36.369 1.00 83.63 C ATOM 4648 CA LEU I 732 61.993 -75.128 -32.930 1.00 77.89 C ATOM 4649 CA THR I 733 61.293 -77.547 -30.082 1.00 84.57 C ATOM 4650 CA ARG I 734 58.585 -78.100 -27.471 1.00 79.19 C ATOM 4651 CA PRO I 735 58.066 -80.675 -24.690 1.00 76.46 C ATOM 4652 CA LEU I 736 55.553 -83.370 -25.636 1.00 83.15 C TER 4653 LEU I 736 ATOM 4654 CA VAL J 221 35.556 -37.892 -77.444 1.00 87.72 C ATOM 4655 CA GLY J 222 33.846 -41.205 -76.715 1.00 84.30 C ATOM 4656 CA ASN J 223 30.505 -39.685 -75.780 1.00 81.37 C ATOM 4657 CA ALA J 224 27.583 -38.892 -78.081 1.00 80.12 C ATOM 4658 CA SER J 225 27.094 -35.168 -78.674 1.00 72.24 C ATOM 4659 CA GLY J 226 23.372 -35.516 -79.376 1.00 80.51 C ATOM 4660 CA ASN J 227 20.455 -37.815 -80.189 1.00 85.75 C ATOM 4661 CA TRP J 228 18.352 -38.476 -83.287 1.00 82.19 C ATOM 4662 CA HIS J 229 15.369 -36.158 -82.861 1.00 90.09 C ATOM 4663 CA CYS J 230 12.989 -36.560 -85.804 1.00 87.72 C ATOM 4664 CA ASP J 231 9.199 -36.618 -85.487 1.00 81.79 C ATOM 4665 CA SER J 232 5.963 -34.632 -85.746 1.00 86.09 C ATOM 4666 CA THR J 233 3.459 -33.579 -83.085 1.00 86.70 C ATOM 4667 CA TRP J 234 -0.082 -32.329 -83.696 1.00 90.69 C ATOM 4668 CA LEU J 235 -1.439 -29.986 -81.025 1.00 88.60 C ATOM 4669 CA GLY J 236 -4.819 -28.465 -81.845 1.00 86.14 C ATOM 4670 CA ASP J 237 -3.925 -25.133 -83.426 1.00 82.77 C ATOM 4671 CA ARG J 238 -0.201 -25.876 -83.673 1.00 80.05 C ATOM 4672 CA VAL J 239 2.124 -28.481 -85.165 1.00 82.49 C ATOM 4673 CA ILE J 240 5.792 -29.158 -84.425 1.00 86.55 C ATOM 4674 CA THR J 241 8.091 -30.778 -86.984 1.00 80.95 C ATOM 4675 CA THR J 242 11.598 -31.981 -86.167 1.00 84.92 C ATOM 4676 CA SER J 243 13.983 -33.304 -88.824 1.00 81.49 C ATOM 4677 CA THR J 244 17.441 -34.862 -88.565 1.00 84.05 C ATOM 4678 CA ARG J 245 19.824 -35.688 -91.413 1.00 82.61 C ATOM 4679 CA THR J 246 23.411 -36.879 -91.793 1.00 81.98 C ATOM 4680 CA TRP J 247 25.641 -34.392 -93.603 1.00 78.75 C ATOM 4681 CA ALA J 248 29.105 -34.439 -95.177 1.00 80.18 C ATOM 4682 CA LEU J 249 31.424 -31.490 -95.802 1.00 86.05 C ATOM 4683 CA PRO J 250 34.568 -31.587 -97.999 1.00 92.31 C ATOM 4684 CA THR J 251 37.252 -28.897 -98.220 1.00 84.90 C ATOM 4685 CA TYR J 252 36.295 -26.299-100.831 1.00 80.05 C ATOM 4686 CA ASN J 253 38.658 -24.311-103.053 1.00 87.15 C ATOM 4687 CA ASN J 254 41.535 -25.786-101.049 1.00 84.32 C ATOM 4688 CA HIS J 255 41.019 -23.271 -98.233 1.00 88.21 C ATOM 4689 CA LEU J 256 41.024 -20.404-100.740 1.00 81.24 C ATOM 4690 CA TYR J 257 38.842 -17.506-101.844 1.00 87.18 C ATOM 4691 CA LYS J 258 38.633 -17.110-105.619 1.00 94.20 C ATOM 4692 CA GLN J 259 37.483 -14.335-107.944 1.00 90.55 C ATOM 4693 CA ILE J 260 34.917 -15.579-110.458 1.00 87.53 C ATOM 4694 CA SER J 261 33.254 -13.982-113.481 1.00102.71 C ATOM 4695 CA SER J 262 31.882 -14.559-116.980 1.00104.02 C ATOM 4696 CA ALA J 263 35.148 -13.257-118.426 1.00102.66 C ATOM 4697 CA SER J 264 36.416 -15.342-121.346 1.00107.26 C ATOM 4698 CA THR J 265 33.371 -17.597-121.682 1.00110.03 C ATOM 4699 CA GLY J 266 30.213 -18.022-123.747 1.00102.44 C ATOM 4700 CA ALA J 267 29.853 -14.282-123.159 1.00105.87 C ATOM 4701 CA SER J 268 26.290 -13.062-123.749 1.00100.18 C ATOM 4702 CA ASN J 269 25.731 -9.597-122.276 1.00106.51 C ATOM 4703 CA ASP J 270 22.682 -11.019-120.502 1.00 99.71 C ATOM 4704 CA ASN J 271 24.571 -13.682-118.552 1.00 93.29 C ATOM 4705 CA HIS J 272 27.597 -11.755-117.286 1.00100.59 C ATOM 4706 CA TYR J 273 28.434 -12.024-113.589 1.00103.97 C ATOM 4707 CA PHE J 274 31.103 -11.072-111.058 1.00 92.84 C ATOM 4708 CA GLY J 275 31.521 -12.579-107.600 1.00 86.63 C ATOM 4709 CA TYR J 276 33.698 -14.749-105.377 1.00 80.21 C ATOM 4710 CA SER J 277 33.991 -18.370-104.246 1.00 85.45 C ATOM 4711 CA THR J 278 34.411 -19.102-100.535 1.00 91.33 C ATOM 4712 CA PRO J 279 35.858 -22.241 -98.879 1.00 81.75 C ATOM 4713 CA TRP J 280 32.706 -22.235 -96.740 1.00 83.49 C ATOM 4714 CA GLY J 281 29.624 -24.442 -96.865 1.00 81.82 C ATOM 4715 CA TYR J 282 26.102 -23.669 -95.683 1.00 82.46 C ATOM 4716 CA PHE J 283 23.046 -25.412 -94.247 1.00 76.80 C ATOM 4717 CA ASP J 284 19.747 -24.900 -96.063 1.00 84.00 C ATOM 4718 CA PHE J 285 16.252 -26.271 -95.473 1.00 87.92 C ATOM 4719 CA ASN J 286 14.154 -23.765 -97.411 1.00 83.27 C ATOM 4720 CA ARG J 287 12.165 -26.672 -98.858 1.00 76.26 C ATOM 4721 CA PHE J 288 8.903 -27.816 -97.266 1.00 77.52 C ATOM 4722 CA HIS J 289 9.579 -31.536 -97.681 1.00 83.12 C ATOM 4723 CA CYS J 290 12.574 -31.006 -95.393 1.00 90.44 C ATOM 4724 CA HIS J 291 10.163 -30.803 -92.462 1.00 80.64 C ATOM 4725 CA PHE J 292 6.707 -32.148 -93.301 1.00 80.85 C ATOM 4726 CA SER J 293 6.187 -35.751 -94.354 1.00 83.12 C ATOM 4727 CA PRO J 294 3.825 -36.653 -97.220 1.00 83.34 C ATOM 4728 CA ARG J 295 1.228 -37.803 -94.674 1.00 81.13 C ATOM 4729 CA ASP J 296 1.776 -34.713 -92.526 1.00 80.69 C ATOM 4730 CA TRP J 297 1.537 -32.524 -95.622 1.00 86.74 C ATOM 4731 CA GLN J 298 -1.803 -34.216 -96.273 1.00 83.35 C ATOM 4732 CA ARG J 299 -3.186 -33.650 -92.774 1.00 79.60 C ATOM 4733 CA LEU J 300 -2.253 -29.982 -93.032 1.00 78.46 C ATOM 4734 CA ILE J 301 -3.949 -29.595 -96.415 1.00 84.58 C ATOM 4735 CA ASN J 302 -7.255 -31.392 -95.893 1.00 83.48 C ATOM 4736 CA ASN J 303 -7.991 -29.724 -92.551 1.00 83.48 C ATOM 4737 CA ASN J 304 -6.492 -26.222 -92.428 1.00 78.34 C ATOM 4738 CA TRP J 305 -7.402 -22.936 -94.122 1.00 85.28 C ATOM 4739 CA GLY J 306 -3.900 -21.627 -93.452 1.00 81.21 C ATOM 4740 CA PHE J 307 -0.593 -21.947 -91.619 1.00 77.68 C ATOM 4741 CA ARG J 308 2.615 -20.083 -90.786 1.00 79.84 C ATOM 4742 CA PRO J 309 6.109 -20.499 -89.279 1.00 77.95 C ATOM 4743 CA LYS J 310 6.627 -19.531 -85.627 1.00 80.16 C ATOM 4744 CA ARG J 311 9.770 -20.717 -83.839 1.00 85.80 C ATOM 4745 CA LEU J 312 12.997 -22.399 -84.936 1.00 78.36 C ATOM 4746 CA ASN J 313 15.543 -24.609 -83.185 1.00 77.99 C ATOM 4747 CA PHE J 314 18.770 -25.584 -84.945 1.00 70.17 C ATOM 4748 CA LYS J 315 21.148 -28.239 -83.618 1.00 78.86 C ATOM 4749 CA LEU J 316 24.572 -29.352 -84.830 1.00 71.45 C ATOM 4750 CA PHE J 317 26.121 -32.399 -83.167 1.00 74.20 C ATOM 4751 CA ASN J 318 28.227 -35.560 -83.470 1.00 74.84 C ATOM 4752 CA ILE J 319 31.066 -33.829 -85.307 1.00 75.46 C ATOM 4753 CA GLN J 320 33.238 -36.386 -87.096 1.00 81.14 C ATOM 4754 CA VAL J 321 36.347 -34.974 -88.768 1.00 83.77 C ATOM 4755 CA LYS J 322 37.946 -37.599 -91.007 1.00 95.42 C ATOM 4756 CA GLU J 323 41.467 -37.384 -92.433 1.00 97.71 C ATOM 4757 CA VAL J 324 42.234 -38.976 -95.805 1.00108.57 C ATOM 4758 CA THR J 325 45.473 -39.978 -97.548 1.00114.89 C ATOM 4759 CA THR J 326 46.202 -41.830-100.790 1.00130.30 C ATOM 4760 CA ASN J 327 49.244 -43.547-102.308 1.00138.46 C ATOM 4761 CA ASP J 328 49.885 -45.933-105.206 1.00141.66 C ATOM 4762 CA GLY J 329 46.185 -46.742-105.481 1.00134.86 C ATOM 4763 CA VAL J 330 45.904 -47.295-101.739 1.00135.11 C ATOM 4764 CA THR J 331 43.339 -44.972-100.154 1.00124.26 C ATOM 4765 CA THR J 332 43.013 -45.058 -96.366 1.00107.21 C ATOM 4766 CA ILE J 333 40.841 -42.818 -94.189 1.00104.23 C ATOM 4767 CA ALA J 334 41.612 -42.030 -90.546 1.00105.30 C ATOM 4768 CA ASN J 335 40.284 -39.978 -87.631 1.00 94.37 C ATOM 4769 CA ASN J 336 41.823 -36.602 -86.849 1.00 94.87 C ATOM 4770 CA LEU J 337 40.542 -36.397 -83.270 1.00 80.54 C ATOM 4771 CA THR J 338 42.383 -33.132 -82.630 1.00 77.33 C ATOM 4772 CA SER J 339 40.649 -31.294 -85.477 1.00 85.91 C ATOM 4773 CA THR J 340 38.004 -28.568 -85.518 1.00 78.32 C ATOM 4774 CA VAL J 341 35.231 -27.356 -87.805 1.00 79.63 C ATOM 4775 CA GLN J 342 34.134 -23.716 -87.695 1.00 85.09 C ATOM 4776 CA VAL J 343 30.496 -22.613 -87.582 1.00 81.33 C ATOM 4777 CA PHE J 344 28.700 -19.277 -87.303 1.00 81.84 C ATOM 4778 CA SER J 345 25.323 -17.694 -88.024 1.00 79.00 C ATOM 4779 CA ASP J 346 24.914 -14.482 -90.008 1.00 87.75 C ATOM 4780 CA SER J 347 22.207 -13.259 -87.640 1.00 86.02 C ATOM 4781 CA GLU J 348 22.822 -9.653 -88.680 1.00 85.35 C ATOM 4782 CA TYR J 349 22.331 -10.282 -92.396 1.00 82.51 C ATOM 4783 CA GLN J 350 25.725 -8.746 -93.139 1.00 85.72 C ATOM 4784 CA LEU J 351 26.536 -11.399 -95.744 1.00 85.31 C ATOM 4785 CA PRO J 352 24.822 -11.850 -99.147 1.00 77.97 C ATOM 4786 CA TYR J 353 21.663 -13.915 -98.633 1.00 82.97 C ATOM 4787 CA VAL J 354 21.520 -16.779-101.140 1.00 80.13 C ATOM 4788 CA LEU J 355 18.597 -18.805 -99.782 1.00 87.78 C ATOM 4789 CA GLY J 356 16.012 -16.801-101.710 1.00 94.11 C ATOM 4790 CA SER J 357 17.088 -18.568-104.892 1.00 89.24 C ATOM 4791 CA ALA J 358 15.630 -22.068-105.125 1.00 84.86 C ATOM 4792 CA HIS J 359 18.965 -23.913-105.098 1.00 86.20 C ATOM 4793 CA GLN J 360 19.766 -27.558-104.391 1.00 92.60 C ATOM 4794 CA GLY J 361 21.662 -29.032-101.453 1.00 88.79 C ATOM 4795 CA CYS J 362 18.898 -28.812 -98.871 1.00 85.17 C ATOM 4796 CA LEU J 363 18.047 -31.534 -96.369 1.00 88.72 C ATOM 4797 CA PRO J 364 16.943 -34.723 -98.180 1.00 74.89 C ATOM 4798 CA PRO J 365 13.147 -35.235 -98.067 1.00 87.29 C ATOM 4799 CA PHE J 366 13.941 -38.819 -97.044 1.00 86.78 C ATOM 4800 CA PRO J 367 15.391 -39.122 -93.502 1.00 79.82 C ATOM 4801 CA ALA J 368 17.666 -42.086 -94.275 1.00 83.03 C ATOM 4802 CA ASP J 369 19.335 -40.171 -97.118 1.00 83.81 C ATOM 4803 CA VAL J 370 22.735 -38.515 -96.721 1.00 74.63 C ATOM 4804 CA PHE J 371 23.615 -35.168 -98.310 1.00 84.95 C ATOM 4805 CA MET J 372 26.552 -32.828 -98.886 1.00 77.92 C ATOM 4806 CA ILE J 373 26.819 -29.239 -97.687 1.00 77.79 C ATOM 4807 CA PRO J 374 26.475 -26.776-100.601 1.00 87.69 C ATOM 4808 CA GLN J 375 29.378 -24.383-101.195 1.00 85.02 C ATOM 4809 CA TYR J 376 28.816 -20.692-100.485 1.00 79.66 C ATOM 4810 CA GLY J 377 29.229 -18.199-103.319 1.00 82.88 C ATOM 4811 CA TYR J 378 28.039 -14.616-103.723 1.00 82.74 C ATOM 4812 CA LEU J 379 27.837 -11.947-106.427 1.00 87.38 C ATOM 4813 CA THR J 380 28.307 -8.174-106.540 1.00 87.83 C ATOM 4814 CA LEU J 381 27.943 -5.139-108.807 1.00 89.12 C ATOM 4815 CA ASN J 382 29.116 -6.394-112.198 1.00 97.69 C ATOM 4816 CA ASN J 383 29.622 -4.531-115.471 1.00103.79 C ATOM 4817 CA GLY J 384 29.849 -7.205-118.153 1.00 92.78 C ATOM 4818 CA SER J 385 32.336 -9.657-116.661 1.00104.73 C ATOM 4819 CA GLN J 386 33.972 -6.591-115.117 1.00 99.28 C ATOM 4820 CA ALA J 387 33.294 -5.211-111.636 1.00 97.40 C ATOM 4821 CA VAL J 388 33.063 -1.587-110.515 1.00 96.47 C ATOM 4822 CA GLY J 389 34.516 0.350-107.590 1.00 92.83 C ATOM 4823 CA ARG J 390 31.395 0.122-105.457 1.00 80.71 C ATOM 4824 CA SER J 391 31.543 -3.679-105.534 1.00 92.86 C ATOM 4825 CA SER J 392 31.842 -5.603-102.266 1.00 84.24 C ATOM 4826 CA PHE J 393 34.204 -8.435-101.339 1.00 84.22 C ATOM 4827 CA TYR J 394 33.352 -10.242 -98.106 1.00 85.15 C ATOM 4828 CA CYS J 395 35.619 -12.473 -96.021 1.00 82.60 C ATOM 4829 CA LEU J 396 33.830 -15.049 -93.872 1.00 88.48 C ATOM 4830 CA GLU J 397 37.016 -15.432 -91.838 1.00 87.58 C ATOM 4831 CA TYR J 398 36.428 -11.904 -90.544 1.00 85.77 C ATOM 4832 CA PHE J 399 33.448 -13.252 -88.602 1.00 86.12 C ATOM 4833 CA PRO J 400 33.633 -14.610 -85.043 1.00 81.11 C ATOM 4834 CA SER J 401 32.968 -18.343 -85.362 1.00 81.87 C ATOM 4835 CA GLN J 402 32.678 -21.244 -82.923 1.00 84.08 C ATOM 4836 CA MET J 403 35.263 -23.990 -83.426 1.00 78.67 C ATOM 4837 CA LEU J 404 34.107 -27.531 -82.655 1.00 81.09 C ATOM 4838 CA ARG J 405 36.005 -30.765 -82.042 1.00 73.56 C ATOM 4839 CA THR J 406 34.606 -34.301 -82.162 1.00 76.41 C ATOM 4840 CA GLY J 407 33.027 -33.879 -78.728 1.00 78.92 C ATOM 4841 CA ASN J 408 31.507 -30.442 -79.285 1.00 71.07 C ATOM 4842 CA ASN J 409 28.197 -29.174 -80.659 1.00 75.09 C ATOM 4843 CA PHE J 410 26.312 -26.077 -81.812 1.00 69.94 C ATOM 4844 CA THR J 411 22.788 -24.894 -81.011 1.00 68.13 C ATOM 4845 CA PHE J 412 20.748 -21.924 -82.233 1.00 67.71 C ATOM 4846 CA SER J 413 17.215 -20.566 -81.812 1.00 72.32 C ATOM 4847 CA TYR J 414 15.247 -18.275 -84.121 1.00 70.50 C ATOM 4848 CA THR J 415 11.848 -16.565 -84.016 1.00 73.54 C ATOM 4849 CA PHE J 416 9.906 -15.969 -87.231 1.00 79.98 C ATOM 4850 CA GLU J 417 8.431 -12.492 -87.621 1.00 81.58 C ATOM 4851 CA ASP J 418 4.678 -11.919 -87.881 1.00 91.40 C ATOM 4852 CA VAL J 419 3.414 -12.830 -91.358 1.00 87.69 C ATOM 4853 CA PRO J 420 -0.022 -13.607 -92.889 1.00 75.55 C ATOM 4854 CA PHE J 421 -1.213 -17.219 -93.137 1.00 85.22 C ATOM 4855 CA HIS J 422 -0.739 -19.029 -96.436 1.00 89.58 C ATOM 4856 CA SER J 423 -3.905 -19.554 -98.477 1.00 87.60 C ATOM 4857 CA SER J 424 -4.619 -23.261 -98.077 1.00 84.42 C ATOM 4858 CA TYR J 425 -8.144 -22.682 -99.335 1.00 83.28 C ATOM 4859 CA ALA J 426 -9.976 -22.340-102.639 1.00 87.09 C ATOM 4860 CA HIS J 427 -12.728 -19.783-103.198 1.00 87.31 C ATOM 4861 CA SER J 428 -16.290 -21.025-103.700 1.00 87.11 C ATOM 4862 CA GLN J 429 -17.222 -17.915-105.681 1.00 84.93 C ATOM 4863 CA SER J 430 -15.777 -16.008-108.635 1.00 88.57 C ATOM 4864 CA LEU J 431 -15.172 -12.272-108.216 1.00 85.52 C ATOM 4865 CA ASP J 432 -17.577 -11.619-111.096 1.00 93.38 C ATOM 4866 CA ARG J 433 -20.259 -13.834-109.553 1.00 92.48 C ATOM 4867 CA LEU J 434 -21.162 -12.551-106.079 1.00 80.73 C ATOM 4868 CA MET J 435 -24.546 -10.881-106.581 1.00 84.06 C ATOM 4869 CA ASN J 436 -27.924 -12.453-105.824 1.00 83.68 C ATOM 4870 CA PRO J 437 -29.234 -14.416-108.847 1.00 87.18 C ATOM 4871 CA LEU J 438 -32.818 -13.628-107.802 1.00 87.80 C ATOM 4872 CA ILE J 439 -32.854 -9.855-107.343 1.00 87.65 C ATOM 4873 CA ASP J 440 -32.391 -6.997-109.801 1.00 87.73 C ATOM 4874 CA GLN J 441 -30.293 -3.897-109.140 1.00 85.00 C ATOM 4875 CA TYR J 442 -31.548 -0.368-108.488 1.00 87.10 C ATOM 4876 CA LEU J 443 -28.780 0.822-110.805 1.00 92.30 C ATOM 4877 CA TYR J 444 -29.074 1.409-114.549 1.00 96.63 C ATOM 4878 CA TYR J 445 -26.653 1.413-117.480 1.00108.43 C ATOM 4879 CA LEU J 446 -26.572 2.203-121.200 1.00105.71 C ATOM 4880 CA ASN J 447 -28.344 -0.821-122.688 1.00108.67 C ATOM 4881 CA ARG J 448 -28.635 0.020-126.388 1.00113.60 C ATOM 4882 CA THR J 449 -27.275 2.950-128.392 1.00111.91 C ATOM 4883 CA GLN J 450 -28.523 1.765-131.786 1.00118.92 C ATOM 4884 CA ASN J 451 -32.268 1.672-131.113 1.00129.23 C ATOM 4885 CA GLN J 452 -34.137 -0.929-133.145 1.00140.54 C ATOM 4886 CA SER J 453 -37.542 -0.045-134.593 1.00148.31 C ATOM 4887 CA GLY J 454 -37.485 -0.971-138.276 1.00143.94 C ATOM 4888 CA SER J 455 -35.340 1.895-139.531 1.00146.91 C ATOM 4889 CA ALA J 456 -32.232 -0.299-139.410 1.00140.02 C ATOM 4890 CA GLN J 457 -30.368 2.438-137.538 1.00131.34 C ATOM 4891 CA ASN J 458 -31.722 5.384-135.549 1.00129.59 C ATOM 4892 CA LYS J 459 -29.222 6.298-132.814 1.00119.11 C ATOM 4893 CA ASP J 460 -31.136 7.029-129.594 1.00122.75 C ATOM 4894 CA LEU J 461 -30.126 6.193-126.019 1.00109.93 C ATOM 4895 CA LEU J 462 -31.706 3.461-123.887 1.00106.03 C ATOM 4896 CA PHE J 463 -30.910 2.187-120.389 1.00106.24 C ATOM 4897 CA SER J 464 -31.716 -0.927-118.355 1.00106.64 C ATOM 4898 CA ARG J 465 -31.121 -2.144-114.797 1.00 99.27 C ATOM 4899 CA GLY J 466 -29.038 -5.182-113.859 1.00 91.26 C ATOM 4900 CA SER J 467 -30.662 -8.601-113.625 1.00 91.33 C ATOM 4901 CA PRO J 468 -29.812 -12.319-113.326 1.00 91.17 C ATOM 4902 CA ALA J 469 -30.536 -12.285-117.066 1.00 91.50 C ATOM 4903 CA GLY J 470 -27.407 -10.247-117.754 1.00 97.30 C ATOM 4904 CA MET J 471 -24.785 -10.604-115.039 1.00 93.53 C ATOM 4905 CA SER J 472 -21.812 -9.604-117.202 1.00 98.30 C ATOM 4906 CA VAL J 473 -23.242 -6.088-117.424 1.00100.76 C ATOM 4907 CA GLN J 474 -24.079 -5.539-113.750 1.00 94.78 C ATOM 4908 CA PRO J 475 -22.102 -2.955-111.735 1.00 90.86 C ATOM 4909 CA LYS J 476 -19.528 -4.726-109.554 1.00 89.72 C ATOM 4910 CA ASN J 477 -17.443 -3.385-106.671 1.00 86.91 C ATOM 4911 CA TRP J 478 -13.987 -4.871-107.237 1.00 85.11 C ATOM 4912 CA LEU J 479 -11.550 -5.887-109.977 1.00 85.55 C ATOM 4913 CA PRO J 480 -9.419 -9.001-110.626 1.00 88.45 C ATOM 4914 CA GLY J 481 -5.744 -8.989-109.659 1.00 92.50 C ATOM 4915 CA PRO J 482 -2.850 -7.501-111.678 1.00 92.17 C ATOM 4916 CA CYS J 483 -1.769 -9.084-114.964 1.00 97.73 C ATOM 4917 CA TYR J 484 1.408 -9.505-117.005 1.00 93.96 C ATOM 4918 CA ARG J 485 0.480 -11.612-120.027 1.00 95.95 C ATOM 4919 CA GLN J 486 2.774 -14.429-121.140 1.00 95.67 C ATOM 4920 CA GLN J 487 2.859 -16.639-124.228 1.00101.59 C ATOM 4921 CA ARG J 488 0.904 -19.905-124.272 1.00 93.52 C ATOM 4922 CA VAL J 489 2.403 -23.369-124.763 1.00 95.68 C ATOM 4923 CA SER J 490 0.703 -26.704-125.439 1.00101.95 C ATOM 4924 CA LYS J 491 1.997 -29.930-123.889 1.00103.49 C ATOM 4925 CA THR J 492 1.405 -31.650-127.228 1.00108.15 C ATOM 4926 CA LYS J 493 4.251 -30.519-129.486 1.00108.90 C ATOM 4927 CA THR J 494 2.073 -31.361-132.489 1.00112.01 C ATOM 4928 CA ASP J 495 -0.141 -28.466-131.392 1.00106.88 C ATOM 4929 CA ASN J 496 2.734 -26.021-130.917 1.00109.56 C ATOM 4930 CA ASN J 497 3.916 -23.363-133.357 1.00104.03 C ATOM 4931 CA ASN J 498 7.297 -23.997-134.987 1.00107.71 C ATOM 4932 CA SER J 499 10.620 -22.205-134.335 1.00107.45 C ATOM 4933 CA ASN J 500 12.485 -21.626-131.068 1.00114.07 C ATOM 4934 CA PHE J 501 10.563 -18.811-129.371 1.00108.81 C ATOM 4935 CA THR J 502 11.779 -19.937-125.949 1.00 94.64 C ATOM 4936 CA TRP J 503 13.834 -16.746-125.686 1.00107.00 C ATOM 4937 CA THR J 504 12.763 -14.420-128.500 1.00105.81 C ATOM 4938 CA GLY J 505 9.139 -15.056-127.539 1.00104.94 C ATOM 4939 CA ALA J 506 9.196 -15.268-123.745 1.00104.51 C ATOM 4940 CA SER J 507 8.324 -12.319-121.506 1.00 96.68 C ATOM 4941 CA LYS J 508 11.220 -10.618-119.724 1.00 94.11 C ATOM 4942 CA TYR J 509 12.229 -7.365-118.028 1.00 93.81 C ATOM 4943 CA ASN J 510 15.123 -5.043-118.870 1.00 94.43 C ATOM 4944 CA LEU J 511 17.447 -4.164-115.992 1.00 93.89 C ATOM 4945 CA ASN J 512 20.447 -1.949-116.767 1.00 96.73 C ATOM 4946 CA GLY J 513 20.961 -3.316-120.270 1.00 97.05 C ATOM 4947 CA ARG J 514 21.023 -7.013-119.413 1.00 97.58 C ATOM 4948 CA GLU J 515 17.436 -8.274-119.529 1.00 94.64 C ATOM 4949 CA SER J 516 16.274 -11.347-117.611 1.00 95.74 C ATOM 4950 CA ILE J 517 13.406 -13.747-118.308 1.00101.47 C ATOM 4951 CA ILE J 518 10.377 -13.744-116.016 1.00 89.45 C ATOM 4952 CA ASN J 519 9.698 -16.961-114.115 1.00 95.05 C ATOM 4953 CA PRO J 520 6.471 -17.280-112.132 1.00 96.09 C ATOM 4954 CA GLY J 521 5.617 -13.585-112.287 1.00 80.62 C ATOM 4955 CA THR J 522 2.276 -11.990-111.472 1.00 81.66 C ATOM 4956 CA ALA J 523 0.089 -14.582-109.754 1.00 86.65 C ATOM 4957 CA MET J 524 -2.048 -15.571-112.748 1.00 90.60 C ATOM 4958 CA ALA J 525 -4.054 -18.710-113.516 1.00 89.68 C ATOM 4959 CA SER J 526 -2.307 -21.366-115.608 1.00 92.25 C ATOM 4960 CA HIS J 527 -5.139 -22.610-117.822 1.00 89.94 C ATOM 4961 CA LYS J 528 -8.819 -21.768-118.280 1.00 94.55 C ATOM 4962 CA ASP J 529 -11.911 -23.980-118.468 1.00 99.68 C ATOM 4963 CA ASP J 530 -11.161 -27.509-119.669 1.00108.36 C ATOM 4964 CA LYS J 531 -8.031 -26.616-121.639 1.00 99.13 C ATOM 4965 CA ASP J 532 -5.823 -28.172-118.957 1.00 94.40 C ATOM 4966 CA LYS J 533 -3.195 -28.930-121.611 1.00 99.30 C ATOM 4967 CA PHE J 534 -1.900 -25.361-121.879 1.00 99.04 C ATOM 4968 CA PHE J 535 0.549 -23.540-119.612 1.00 91.90 C ATOM 4969 CA PRO J 536 2.587 -20.299-119.507 1.00 90.38 C ATOM 4970 CA MET J 537 6.003 -20.496-121.174 1.00 90.61 C ATOM 4971 CA SER J 538 7.559 -19.262-117.930 1.00 90.25 C ATOM 4972 CA GLY J 539 4.728 -18.673-115.474 1.00 94.42 C ATOM 4973 CA VAL J 540 4.569 -21.975-113.603 1.00 89.70 C ATOM 4974 CA MET J 541 6.681 -23.932-111.120 1.00 98.48 C ATOM 4975 CA ILE J 542 8.432 -26.942-112.654 1.00 94.23 C ATOM 4976 CA PHE J 543 10.140 -29.524-110.446 1.00 92.92 C ATOM 4977 CA GLY J 544 12.589 -32.254-111.441 1.00 92.46 C ATOM 4978 CA LYS J 545 11.951 -35.990-111.328 1.00 91.04 C ATOM 4979 CA GLU J 546 14.766 -37.784-109.493 1.00 90.32 C ATOM 4980 CA SER J 547 16.314 -39.243-112.657 1.00 93.81 C ATOM 4981 CA ALA J 548 15.673 -36.193-114.845 1.00 90.65 C ATOM 4982 CA GLY J 549 18.620 -34.694-116.726 1.00 94.48 C ATOM 4983 CA ALA J 550 20.086 -31.189-116.593 1.00 93.45 C ATOM 4984 CA SER J 551 19.787 -29.868-120.154 1.00101.79 C ATOM 4985 CA ASN J 552 17.824 -32.299-122.333 1.00106.29 C ATOM 4986 CA THR J 553 14.878 -33.968-120.582 1.00105.19 C ATOM 4987 CA ALA J 554 11.345 -34.178-121.984 1.00100.53 C ATOM 4988 CA LEU J 555 7.882 -33.835-120.442 1.00 96.05 C ATOM 4989 CA ASP J 556 7.936 -37.340-118.980 1.00108.78 C ATOM 4990 CA ASN J 557 10.879 -36.293-116.797 1.00103.18 C ATOM 4991 CA VAL J 558 9.424 -33.114-115.299 1.00 95.31 C ATOM 4992 CA MET J 559 6.480 -32.053-113.146 1.00 91.96 C ATOM 4993 CA ILE J 560 4.557 -28.880-113.974 1.00 93.73 C ATOM 4994 CA THR J 561 2.395 -27.268-111.297 1.00 88.23 C ATOM 4995 CA ASP J 562 -1.157 -26.227-112.165 1.00 89.22 C ATOM 4996 CA GLU J 563 -2.233 -22.923-110.608 1.00 88.35 C ATOM 4997 CA GLU J 564 -5.977 -23.387-111.089 1.00 92.99 C ATOM 4998 CA GLU J 565 -7.757 -22.535-107.827 1.00 97.74 C ATOM 4999 CA ILE J 566 -6.959 -18.896-108.627 1.00 90.37 C ATOM 5000 CA LYS J 567 -9.171 -18.427-111.688 1.00 94.53 C ATOM 5001 CA ALA J 568 -11.790 -16.932-109.367 1.00 87.25 C ATOM 5002 CA THR J 569 -9.775 -13.819-108.508 1.00 83.96 C ATOM 5003 CA ASN J 570 -6.738 -13.682-110.788 1.00 83.60 C ATOM 5004 CA PRO J 571 -6.713 -13.477-114.614 1.00 90.55 C ATOM 5005 CA VAL J 572 -5.246 -16.058-116.999 1.00 93.60 C ATOM 5006 CA ALA J 573 -1.507 -15.730-117.657 1.00 93.72 C ATOM 5007 CA THR J 574 -1.897 -16.392-121.389 1.00 90.48 C ATOM 5008 CA GLU J 575 -5.024 -14.404-122.278 1.00100.18 C ATOM 5009 CA ARG J 576 -5.640 -10.656-122.056 1.00 98.96 C ATOM 5010 CA PHE J 577 -6.592 -8.672-118.959 1.00 97.57 C ATOM 5011 CA GLY J 578 -9.394 -6.818-120.717 1.00100.51 C ATOM 5012 CA THR J 579 -10.225 -4.109-123.248 1.00100.37 C ATOM 5013 CA VAL J 580 -9.843 -0.322-123.109 1.00 95.64 C ATOM 5014 CA ALA J 581 -11.086 2.589-125.226 1.00 90.89 C ATOM 5015 CA VAL J 582 -8.485 4.403-127.332 1.00 92.60 C ATOM 5016 CA ASN J 583 -10.454 7.324-128.786 1.00 90.71 C ATOM 5017 CA LEU J 584 -13.692 9.325-128.926 1.00105.28 C ATOM 5018 CA GLN J 585 -16.762 8.909-131.146 1.00111.86 C ATOM 5019 CA SER J 586 -17.400 12.486-132.278 1.00121.98 C ATOM 5020 CA SER J 587 -18.434 11.585-135.836 1.00123.97 C ATOM 5021 CA SER J 588 -15.424 9.252-135.731 1.00115.22 C ATOM 5022 CA THR J 589 -15.714 5.537-136.477 1.00128.00 C ATOM 5023 CA ASP J 590 -15.781 4.269-132.895 1.00115.71 C ATOM 5024 CA PRO J 591 -14.854 2.462-130.827 1.00114.58 C ATOM 5025 CA ALA J 592 -11.177 1.617-130.344 1.00106.25 C ATOM 5026 CA THR J 593 -11.329 -1.128-127.712 1.00100.85 C ATOM 5027 CA GLY J 594 -7.746 -2.361-127.414 1.00 93.94 C ATOM 5028 CA ASP J 595 -6.545 -5.490-125.628 1.00101.09 C ATOM 5029 CA VAL J 596 -4.635 -5.159-122.356 1.00 99.41 C ATOM 5030 CA HIS J 597 -1.575 -7.353-121.835 1.00 95.00 C ATOM 5031 CA VAL J 598 -0.199 -5.592-118.758 1.00 95.95 C ATOM 5032 CA MET J 599 -2.049 -3.955-115.867 1.00 98.37 C ATOM 5033 CA GLY J 600 -1.080 -3.690-112.203 1.00 98.12 C ATOM 5034 CA ALA J 601 -2.554 -1.574-109.403 1.00 89.72 C ATOM 5035 CA LEU J 602 -5.910 0.203-109.628 1.00 96.57 C ATOM 5036 CA PRO J 603 -7.848 0.838-106.379 1.00 81.21 C ATOM 5037 CA GLY J 604 -10.256 -2.054-105.862 1.00 83.28 C ATOM 5038 CA MET J 605 -8.149 -4.996-107.015 1.00 82.92 C ATOM 5039 CA VAL J 606 -8.383 -8.360-105.256 1.00 83.39 C ATOM 5040 CA TRP J 607 -6.165 -11.375-105.922 1.00 85.27 C ATOM 5041 CA GLN J 608 -4.733 -14.624-104.582 1.00 81.08 C ATOM 5042 CA ASP J 609 -1.030 -15.457-104.346 1.00 78.13 C ATOM 5043 CA ARG J 610 0.971 -18.396-105.690 1.00 81.72 C ATOM 5044 CA ASP J 611 0.389 -21.675-103.859 1.00 82.61 C ATOM 5045 CA VAL J 612 3.232 -23.445-102.060 1.00 80.38 C ATOM 5046 CA TYR J 613 4.263 -27.047-102.694 1.00 82.19 C ATOM 5047 CA LEU J 614 5.661 -29.987-100.727 1.00 78.87 C ATOM 5048 CA GLN J 615 9.006 -29.696-102.516 1.00 89.18 C ATOM 5049 CA GLY J 616 8.579 -25.955-102.985 1.00 86.04 C ATOM 5050 CA PRO J 617 10.373 -23.024-101.299 1.00 79.00 C ATOM 5051 CA ILE J 618 9.402 -21.714 -97.860 1.00 76.41 C ATOM 5052 CA TRP J 619 10.710 -18.216 -97.157 1.00 76.94 C ATOM 5053 CA ALA J 620 12.696 -15.475 -98.883 1.00 71.13 C ATOM 5054 CA LYS J 621 14.501 -12.365 -97.647 1.00 76.46 C ATOM 5055 CA ILE J 622 12.656 -9.216 -98.702 1.00 78.06 C ATOM 5056 CA PRO J 623 15.243 -6.897-100.328 1.00 85.33 C ATOM 5057 CA HIS J 624 15.998 -3.871 -98.139 1.00 84.97 C ATOM 5058 CA THR J 625 15.079 -0.818-100.208 1.00 91.21 C ATOM 5059 CA ASP J 626 13.008 2.364-100.004 1.00 87.09 C ATOM 5060 CA GLY J 627 9.820 0.553-100.956 1.00 88.19 C ATOM 5061 CA HIS J 628 8.091 -2.540-102.293 1.00 87.25 C ATOM 5062 CA PHE J 629 4.635 -3.929-103.075 1.00 85.46 C ATOM 5063 CA HIS J 630 2.897 -6.962-101.564 1.00 71.89 C ATOM 5064 CA PRO J 631 6.368 -8.424-100.796 1.00 74.17 C ATOM 5065 CA SER J 632 5.088 -11.957-101.422 1.00 81.61 C ATOM 5066 CA PRO J 633 7.931 -14.084-102.865 1.00 83.40 C ATOM 5067 CA LEU J 634 6.943 -14.639-106.506 1.00 86.60 C ATOM 5068 CA MET J 635 8.199 -18.215-106.230 1.00 78.84 C ATOM 5069 CA GLY J 636 5.692 -18.611-103.406 1.00 81.64 C ATOM 5070 CA GLY J 637 6.038 -18.884 -99.640 1.00 80.86 C ATOM 5071 CA PHE J 638 6.629 -16.124 -97.101 1.00 81.20 C ATOM 5072 CA GLY J 639 8.425 -12.791 -97.366 1.00 75.66 C ATOM 5073 CA LEU J 640 10.592 -12.094 -94.333 1.00 80.65 C ATOM 5074 CA LYS J 641 12.440 -8.860 -93.586 1.00 78.61 C ATOM 5075 CA HIS J 642 14.445 -10.942 -91.135 1.00 81.46 C ATOM 5076 CA PRO J 643 14.373 -14.575 -92.357 1.00 84.63 C ATOM 5077 CA PRO J 644 16.229 -17.544 -90.804 1.00 74.40 C ATOM 5078 CA PRO J 645 19.884 -16.410 -90.933 1.00 84.03 C ATOM 5079 CA GLN J 646 22.498 -18.231 -92.993 1.00 77.50 C ATOM 5080 CA ILE J 647 24.368 -20.955 -91.124 1.00 72.95 C ATOM 5081 CA LEU J 648 27.906 -21.258 -92.481 1.00 76.42 C ATOM 5082 CA ILE J 649 30.261 -24.171 -91.812 1.00 78.81 C ATOM 5083 CA LYS J 650 33.919 -24.762 -92.698 1.00 82.90 C ATOM 5084 CA ASN J 651 36.654 -27.335 -92.079 1.00 79.47 C ATOM 5085 CA THR J 652 39.662 -25.852 -90.294 1.00 77.67 C ATOM 5086 CA PRO J 653 42.796 -26.208 -92.467 1.00 78.21 C ATOM 5087 CA VAL J 654 45.528 -28.425 -91.022 1.00 80.51 C ATOM 5088 CA PRO J 655 48.932 -27.574 -92.564 1.00 89.65 C ATOM 5089 CA ALA J 656 51.186 -30.514 -93.444 1.00 91.73 C ATOM 5090 CA ASN J 657 54.818 -30.803 -92.347 1.00 94.74 C ATOM 5091 CA PRO J 658 56.542 -27.409 -92.850 1.00 87.40 C ATOM 5092 CA PRO J 659 60.208 -26.933 -93.901 1.00 93.22 C ATOM 5093 CA ALA J 660 63.180 -26.680 -91.530 1.00 87.28 C ATOM 5094 CA GLU J 661 63.853 -23.005 -92.246 1.00 90.51 C ATOM 5095 CA PHE J 662 61.568 -19.967 -92.473 1.00 94.57 C ATOM 5096 CA SER J 663 59.779 -18.974 -95.679 1.00 96.64 C ATOM 5097 CA ALA J 664 57.480 -15.942 -95.786 1.00 91.05 C ATOM 5098 CA THR J 665 55.800 -17.437 -98.852 1.00 90.82 C ATOM 5099 CA LYS J 666 52.089 -18.244 -98.633 1.00 90.30 C ATOM 5100 CA PHE J 667 51.678 -21.706 -97.116 1.00 90.62 C ATOM 5101 CA ALA J 668 50.060 -24.252 -99.438 1.00 93.33 C ATOM 5102 CA SER J 669 50.854 -27.703 -98.029 1.00 90.74 C ATOM 5103 CA PHE J 670 47.664 -28.797 -96.266 1.00 96.45 C ATOM 5104 CA ILE J 671 46.480 -32.183 -95.015 1.00 87.03 C ATOM 5105 CA THR J 672 43.410 -33.213 -97.009 1.00 96.57 C ATOM 5106 CA GLN J 673 40.470 -34.097 -94.763 1.00 91.55 C ATOM 5107 CA TYR J 674 36.679 -33.909 -94.542 1.00 90.00 C ATOM 5108 CA SER J 675 33.973 -34.008 -91.874 1.00 83.07 C ATOM 5109 CA THR J 676 30.565 -35.558 -91.241 1.00 88.49 C ATOM 5110 CA GLY J 677 27.819 -35.349 -88.631 1.00 73.81 C ATOM 5111 CA GLN J 678 24.114 -35.031 -87.917 1.00 75.76 C ATOM 5112 CA VAL J 679 21.909 -31.944 -87.795 1.00 76.19 C ATOM 5113 CA SER J 680 18.533 -31.307 -86.179 1.00 77.58 C ATOM 5114 CA VAL J 681 15.915 -28.730 -87.146 1.00 79.32 C ATOM 5115 CA GLU J 682 12.767 -28.065 -85.132 1.00 82.92 C ATOM 5116 CA ILE J 683 10.017 -25.766 -86.395 1.00 85.38 C ATOM 5117 CA GLU J 684 6.717 -24.856 -84.756 1.00 88.97 C ATOM 5118 CA TRP J 685 3.950 -24.104 -87.244 1.00 73.24 C ATOM 5119 CA GLU J 686 0.821 -22.176 -86.289 1.00 80.12 C ATOM 5120 CA LEU J 687 -2.282 -23.547 -87.989 1.00 83.44 C ATOM 5121 CA GLN J 688 -5.645 -21.972 -88.757 1.00 83.16 C ATOM 5122 CA LYS J 689 -8.584 -24.362 -88.419 1.00 90.06 C ATOM 5123 CA GLU J 690 -11.411 -24.089 -90.956 1.00 88.07 C ATOM 5124 CA ASN J 691 -14.888 -22.831 -90.090 1.00 92.94 C ATOM 5125 CA SER J 692 -17.245 -23.581 -92.974 1.00 88.27 C ATOM 5126 CA LYS J 693 -20.938 -24.455 -92.860 1.00 86.23 C ATOM 5127 CA ARG J 694 -20.576 -25.968 -96.328 1.00 83.03 C ATOM 5128 CA TRP J 695 -23.050 -28.848 -96.567 1.00 78.86 C ATOM 5129 CA ASN J 696 -21.614 -30.894 -99.444 1.00 85.57 C ATOM 5130 CA PRO J 697 -18.295 -32.782 -99.093 1.00 79.95 C ATOM 5131 CA GLU J 698 -14.929 -31.171 -99.865 1.00 87.89 C ATOM 5132 CA VAL J 699 -12.162 -32.017-102.327 1.00 77.75 C ATOM 5133 CA GLN J 700 -9.371 -33.947-100.610 1.00 83.26 C ATOM 5134 CA TYR J 701 -5.963 -35.122-101.774 1.00 86.75 C ATOM 5135 CA THR J 702 -5.961 -38.916-101.711 1.00 86.53 C ATOM 5136 CA SER J 703 -3.984 -41.907-102.972 1.00 82.54 C ATOM 5137 CA ASN J 704 -5.242 -44.145-105.770 1.00 96.67 C ATOM 5138 CA TYR J 705 -6.873 -46.975-103.824 1.00 92.38 C ATOM 5139 CA ALA J 706 -6.520 -49.041-106.997 1.00 94.17 C ATOM 5140 CA LYS J 707 -4.001 -51.871-107.301 1.00 94.99 C ATOM 5141 CA SER J 708 -0.458 -50.769-108.178 1.00 91.44 C ATOM 5142 CA ALA J 709 3.081 -52.159-108.407 1.00 97.32 C ATOM 5143 CA ASN J 710 4.610 -49.060-106.811 1.00 99.22 C ATOM 5144 CA VAL J 711 3.437 -47.245-103.687 1.00101.83 C ATOM 5145 CA ASP J 712 3.533 -43.456-103.999 1.00 92.17 C ATOM 5146 CA PHE J 713 6.354 -41.681-102.152 1.00 87.06 C ATOM 5147 CA THR J 714 8.393 -44.774-101.303 1.00 85.36 C ATOM 5148 CA VAL J 715 11.484 -46.601-102.541 1.00 94.62 C ATOM 5149 CA ASP J 716 12.065 -48.962-105.460 1.00 98.25 C ATOM 5150 CA ASN J 717 13.825 -52.332-105.478 1.00 97.69 C ATOM 5151 CA ASN J 718 17.108 -50.466-105.948 1.00105.65 C ATOM 5152 CA GLY J 719 16.347 -48.307-102.918 1.00 97.70 C ATOM 5153 CA LEU J 720 15.586 -44.798-104.141 1.00 93.62 C ATOM 5154 CA TYR J 721 13.047 -42.308-102.797 1.00 88.65 C ATOM 5155 CA THR J 722 10.887 -40.749-105.507 1.00 83.65 C ATOM 5156 CA GLU J 723 8.179 -38.095-105.241 1.00 85.60 C ATOM 5157 CA PRO J 724 5.364 -39.010-107.694 1.00 83.75 C ATOM 5158 CA ARG J 725 4.146 -35.429-108.178 1.00 89.98 C ATOM 5159 CA PRO J 726 4.033 -31.938-106.616 1.00 97.05 C ATOM 5160 CA ILE J 727 1.231 -31.163-104.154 1.00 86.81 C ATOM 5161 CA GLY J 728 -0.553 -27.853-103.651 1.00 88.98 C ATOM 5162 CA THR J 729 -2.369 -26.788-100.487 1.00 85.90 C ATOM 5163 CA ARG J 730 -5.702 -25.538-101.812 1.00 86.29 C ATOM 5164 CA TYR J 731 -8.385 -28.212-101.416 1.00 84.84 C ATOM 5165 CA LEU J 732 -10.778 -26.883 -98.771 1.00 78.93 C ATOM 5166 CA THR J 733 -13.280 -24.177 -99.699 1.00 84.85 C ATOM 5167 CA ARG J 734 -14.378 -20.794 -98.353 1.00 79.57 C ATOM 5168 CA PRO J 735 -16.923 -18.183 -99.505 1.00 78.52 C ATOM 5169 CA LEU J 736 -15.304 -15.226-101.278 1.00 88.63 C TER 5170 LEU J 736 ATOM 5171 CA VAL K 221 -25.920 -86.422 -23.307 1.00 92.78 C ATOM 5172 CA GLY K 222 -29.445 -85.800 -22.037 1.00 81.99 C ATOM 5173 CA ASN K 223 -29.804 -82.384 -23.641 1.00 79.06 C ATOM 5174 CA ALA K 224 -31.115 -81.578 -27.123 1.00 76.85 C ATOM 5175 CA SER K 225 -28.402 -80.435 -29.526 1.00 75.35 C ATOM 5176 CA GLY K 226 -30.792 -78.390 -31.659 1.00 73.44 C ATOM 5177 CA ASN K 227 -34.392 -77.603 -32.583 1.00 82.22 C ATOM 5178 CA TRP K 228 -36.603 -78.331 -35.591 1.00 80.63 C ATOM 5179 CA HIS K 229 -36.208 -75.239 -37.769 1.00 90.20 C ATOM 5180 CA CYS K 230 -38.327 -75.591 -40.910 1.00 82.15 C ATOM 5181 CA ASP K 231 -40.342 -72.756 -42.450 1.00 77.74 C ATOM 5182 CA SER K 232 -40.475 -70.034 -45.109 1.00 85.43 C ATOM 5183 CA THR K 233 -40.472 -66.243 -44.803 1.00 86.39 C ATOM 5184 CA TRP K 234 -41.433 -63.768 -47.524 1.00 88.77 C ATOM 5185 CA LEU K 235 -39.753 -60.365 -47.264 1.00 88.14 C ATOM 5186 CA GLY K 236 -40.444 -58.051 -50.194 1.00 86.94 C ATOM 5187 CA ASP K 237 -37.484 -58.641 -52.494 1.00 83.36 C ATOM 5188 CA ARG K 238 -36.155 -61.632 -50.558 1.00 82.28 C ATOM 5189 CA VAL K 239 -37.333 -65.042 -49.360 1.00 74.05 C ATOM 5190 CA ILE K 240 -35.802 -67.341 -46.749 1.00 81.85 C ATOM 5191 CA THR K 241 -36.361 -71.099 -46.812 1.00 79.22 C ATOM 5192 CA THR K 242 -35.340 -73.409 -43.972 1.00 82.30 C ATOM 5193 CA SER K 243 -35.630 -77.195 -44.205 1.00 80.94 C ATOM 5194 CA THR K 244 -35.025 -79.939 -41.647 1.00 82.15 C ATOM 5195 CA ARG K 245 -34.938 -83.693 -42.252 1.00 82.80 C ATOM 5196 CA THR K 246 -34.068 -86.820 -40.273 1.00 75.79 C ATOM 5197 CA TRP K 247 -31.137 -88.753 -41.723 1.00 76.43 C ATOM 5198 CA ALA K 248 -29.606 -92.200 -41.225 1.00 77.17 C ATOM 5199 CA LEU K 249 -26.038 -93.297 -41.961 1.00 81.97 C ATOM 5200 CA PRO K 250 -24.825 -96.935 -42.058 1.00 89.88 C ATOM 5201 CA THR K 251 -21.203 -98.100 -42.195 1.00 84.87 C ATOM 5202 CA TYR K 252 -20.016 -98.289 -45.808 1.00 84.04 C ATOM 5203 CA ASN K 253 -17.501-100.741 -47.270 1.00 79.67 C ATOM 5204 CA ASN K 254 -16.839-101.930 -43.720 1.00 83.76 C ATOM 5205 CA HIS K 255 -14.542 -98.967 -43.032 1.00 80.79 C ATOM 5206 CA LEU K 256 -12.611 -99.678 -46.234 1.00 82.61 C ATOM 5207 CA TYR K 257 -11.565 -97.947 -49.443 1.00 89.99 C ATOM 5208 CA LYS K 258 -12.010-100.097 -52.544 1.00 90.89 C ATOM 5209 CA GLN K 259 -10.730 -99.907 -56.115 1.00 88.48 C ATOM 5210 CA ILE K 260 -13.567-100.121 -58.638 1.00 92.48 C ATOM 5211 CA SER K 261 -13.659-100.400 -62.428 1.00 98.48 C ATOM 5212 CA SER K 262 -15.481-101.866 -65.424 1.00104.19 C ATOM 5213 CA ALA K 263 -12.915-104.667 -65.553 1.00103.78 C ATOM 5214 CA SER K 264 -14.475-108.085 -66.162 1.00108.20 C ATOM 5215 CA THR K 265 -18.026-106.885 -66.814 1.00107.36 C ATOM 5216 CA GLY K 266 -20.424-106.136 -69.665 1.00107.37 C ATOM 5217 CA ALA K 267 -17.421-104.326 -71.135 1.00105.28 C ATOM 5218 CA SER K 268 -18.415-101.831 -73.839 1.00 97.46 C ATOM 5219 CA ASN K 269 -15.592 -99.403 -74.612 1.00107.87 C ATOM 5220 CA ASP K 270 -18.085 -96.575 -74.080 1.00102.40 C ATOM 5221 CA ASN K 271 -18.941 -97.488 -70.486 1.00 94.98 C ATOM 5222 CA HIS K 272 -15.511 -98.185 -68.994 1.00 97.89 C ATOM 5223 CA TYR K 273 -14.642 -96.479 -65.709 1.00 99.24 C ATOM 5224 CA PHE K 274 -11.984 -96.419 -62.993 1.00 96.30 C ATOM 5225 CA GLY K 275 -12.406 -94.968 -59.511 1.00 84.91 C ATOM 5226 CA TYR K 276 -12.647 -95.754 -55.808 1.00 80.78 C ATOM 5227 CA SER K 277 -15.288 -96.373 -53.139 1.00 83.40 C ATOM 5228 CA THR K 278 -15.017 -94.518 -49.828 1.00 84.79 C ATOM 5229 CA PRO K 279 -16.550 -95.450 -46.444 1.00 81.93 C ATOM 5230 CA TRP K 280 -17.859 -91.872 -46.353 1.00 83.10 C ATOM 5231 CA GLY K 281 -21.351 -90.495 -46.890 1.00 81.17 C ATOM 5232 CA TYR K 282 -22.389 -87.030 -48.041 1.00 81.83 C ATOM 5233 CA PHE K 283 -25.217 -84.525 -47.613 1.00 76.49 C ATOM 5234 CA ASP K 284 -26.865 -83.216 -50.775 1.00 82.40 C ATOM 5235 CA PHE K 285 -29.762 -80.834 -51.364 1.00 86.47 C ATOM 5236 CA ASN K 286 -29.144 -79.815 -54.970 1.00 77.68 C ATOM 5237 CA ARG K 287 -32.864 -80.279 -55.640 1.00 81.41 C ATOM 5238 CA PHE K 288 -35.274 -77.335 -55.476 1.00 83.98 C ATOM 5239 CA HIS K 289 -38.063 -79.249 -53.738 1.00 84.75 C ATOM 5240 CA CYS K 290 -35.620 -79.706 -50.855 1.00 87.64 C ATOM 5241 CA HIS K 291 -36.233 -76.078 -49.904 1.00 81.49 C ATOM 5242 CA PHE K 292 -39.338 -74.625 -51.550 1.00 80.59 C ATOM 5243 CA SER K 293 -42.784 -76.067 -50.906 1.00 83.04 C ATOM 5244 CA PRO K 294 -45.289 -76.547 -53.750 1.00 79.73 C ATOM 5245 CA ARG K 295 -47.182 -73.462 -52.552 1.00 81.64 C ATOM 5246 CA ASP K 296 -43.958 -71.490 -52.127 1.00 84.36 C ATOM 5247 CA TRP K 297 -42.817 -72.615 -55.569 1.00 84.91 C ATOM 5248 CA GLN K 298 -46.118 -71.237 -56.852 1.00 82.35 C ATOM 5249 CA ARG K 299 -45.769 -67.843 -55.163 1.00 81.86 C ATOM 5250 CA LEU K 300 -42.285 -67.508 -56.621 1.00 77.20 C ATOM 5251 CA ILE K 301 -43.457 -68.368 -60.136 1.00 82.61 C ATOM 5252 CA ASN K 302 -46.620 -66.285 -60.478 1.00 85.98 C ATOM 5253 CA ASN K 303 -45.050 -63.096 -59.112 1.00 80.51 C ATOM 5254 CA ASN K 304 -41.331 -62.969 -59.934 1.00 81.49 C ATOM 5255 CA TRP K 305 -39.394 -62.378 -63.158 1.00 82.93 C ATOM 5256 CA GLY K 306 -36.323 -63.981 -61.601 1.00 81.34 C ATOM 5257 CA PHE K 307 -34.503 -65.221 -58.511 1.00 75.00 C ATOM 5258 CA ARG K 308 -31.102 -66.342 -57.232 1.00 76.73 C ATOM 5259 CA PRO K 309 -29.319 -67.944 -54.249 1.00 77.29 C ATOM 5260 CA LYS K 310 -27.601 -65.661 -51.721 1.00 78.04 C ATOM 5261 CA ARG K 311 -26.589 -67.084 -48.341 1.00 82.15 C ATOM 5262 CA LEU K 312 -26.447 -70.570 -46.840 1.00 81.48 C ATOM 5263 CA ASN K 313 -26.617 -71.930 -43.297 1.00 80.55 C ATOM 5264 CA PHE K 314 -26.001 -75.620 -42.622 1.00 74.93 C ATOM 5265 CA LYS K 315 -26.702 -77.269 -39.267 1.00 73.44 C ATOM 5266 CA LEU K 316 -26.012 -80.794 -38.021 1.00 72.77 C ATOM 5267 CA PHE K 317 -27.408 -81.770 -34.625 1.00 75.26 C ATOM 5268 CA ASN K 318 -28.957 -84.427 -32.384 1.00 73.86 C ATOM 5269 CA ILE K 319 -26.330 -87.045 -33.206 1.00 74.79 C ATOM 5270 CA GLN K 320 -27.593 -90.517 -32.318 1.00 79.06 C ATOM 5271 CA VAL K 321 -25.061 -93.319 -32.743 1.00 85.05 C ATOM 5272 CA LYS K 322 -26.770 -96.705 -32.436 1.00 93.19 C ATOM 5273 CA GLU K 323 -24.962-100.012 -31.927 1.00 97.96 C ATOM 5274 CA VAL K 324 -26.459-103.215 -33.338 1.00105.48 C ATOM 5275 CA THR K 325 -25.868-106.912 -32.632 1.00117.35 C ATOM 5276 CA THR K 326 -27.576-110.088 -33.844 1.00125.47 C ATOM 5277 CA ASN K 327 -27.635-113.730 -32.732 1.00135.79 C ATOM 5278 CA ASP K 328 -29.776-116.789 -33.484 1.00143.45 C ATOM 5279 CA GLY K 329 -32.473-114.637 -35.072 1.00136.96 C ATOM 5280 CA VAL K 330 -32.424-112.214 -32.154 1.00133.54 C ATOM 5281 CA THR K 331 -31.593-108.673 -33.271 1.00119.95 C ATOM 5282 CA THR K 332 -31.172-106.039 -30.559 1.00105.88 C ATOM 5283 CA ILE K 333 -30.095-102.416 -31.010 1.00101.05 C ATOM 5284 CA ALA K 334 -28.401-100.368 -28.289 1.00100.75 C ATOM 5285 CA ASN K 335 -26.903 -96.922 -27.693 1.00 93.42 C ATOM 5286 CA ASN K 336 -23.150 -96.429 -27.948 1.00 88.06 C ATOM 5287 CA LEU K 337 -23.037 -93.175 -25.983 1.00 79.84 C ATOM 5288 CA THR K 338 -19.239 -93.020 -26.148 1.00 73.34 C ATOM 5289 CA SER K 339 -19.142 -93.057 -29.951 1.00 81.91 C ATOM 5290 CA THR K 340 -18.312 -90.371 -32.507 1.00 77.83 C ATOM 5291 CA VAL K 341 -19.190 -89.520 -36.098 1.00 74.40 C ATOM 5292 CA GLN K 342 -16.748 -87.535 -38.231 1.00 84.13 C ATOM 5293 CA VAL K 343 -17.757 -84.573 -40.398 1.00 79.21 C ATOM 5294 CA PHE K 344 -15.904 -82.084 -42.589 1.00 79.94 C ATOM 5295 CA SER K 345 -16.530 -79.686 -45.469 1.00 80.12 C ATOM 5296 CA ASP K 346 -14.432 -79.664 -48.636 1.00 89.44 C ATOM 5297 CA SER K 347 -14.443 -75.862 -48.722 1.00 86.19 C ATOM 5298 CA GLU K 348 -11.318 -75.823 -50.886 1.00 87.83 C ATOM 5299 CA TYR K 349 -12.750 -78.067 -53.604 1.00 82.60 C ATOM 5300 CA GLN K 350 -9.799 -80.429 -53.255 1.00 82.10 C ATOM 5301 CA LEU K 351 -12.015 -83.505 -53.583 1.00 81.14 C ATOM 5302 CA PRO K 352 -13.900 -84.635 -56.725 1.00 74.61 C ATOM 5303 CA TYR K 353 -17.205 -82.747 -56.890 1.00 79.27 C ATOM 5304 CA VAL K 354 -20.086 -85.159 -57.495 1.00 78.11 C ATOM 5305 CA LEU K 355 -23.089 -82.883 -56.932 1.00 87.72 C ATOM 5306 CA GLY K 356 -23.146 -81.680 -60.534 1.00 89.61 C ATOM 5307 CA SER K 357 -24.594 -85.029 -61.577 1.00 89.19 C ATOM 5308 CA ALA K 358 -28.315 -85.264 -60.806 1.00 86.43 C ATOM 5309 CA HIS K 359 -28.047 -88.162 -58.352 1.00 83.46 C ATOM 5310 CA GLN K 360 -30.510 -89.417 -55.750 1.00 88.27 C ATOM 5311 CA GLY K 361 -30.204 -89.320 -51.969 1.00 89.37 C ATOM 5312 CA CYS K 362 -31.047 -85.662 -51.461 1.00 82.14 C ATOM 5313 CA LEU K 363 -33.315 -84.324 -48.731 1.00 84.04 C ATOM 5314 CA PRO K 364 -36.859 -85.720 -49.129 1.00 72.01 C ATOM 5315 CA PRO K 365 -39.293 -83.159 -50.610 1.00 80.68 C ATOM 5316 CA PHE K 366 -41.651 -84.186 -47.803 1.00 81.24 C ATOM 5317 CA PRO K 367 -40.504 -83.019 -44.325 1.00 79.21 C ATOM 5318 CA ALA K 368 -41.880 -86.039 -42.442 1.00 82.02 C ATOM 5319 CA ASP K 369 -39.903 -88.427 -44.666 1.00 82.76 C ATOM 5320 CA VAL K 370 -36.647 -90.024 -43.518 1.00 71.56 C ATOM 5321 CA PHE K 371 -33.686 -90.609 -45.839 1.00 78.71 C ATOM 5322 CA MET K 372 -30.284 -92.292 -45.954 1.00 77.10 C ATOM 5323 CA ILE K 373 -26.962 -90.583 -46.601 1.00 79.07 C ATOM 5324 CA PRO K 374 -25.617 -91.428 -50.088 1.00 85.39 C ATOM 5325 CA GLN K 375 -22.194 -93.085 -50.263 1.00 82.93 C ATOM 5326 CA TYR K 376 -19.318 -91.067 -51.718 1.00 78.93 C ATOM 5327 CA GLY K 377 -17.534 -92.392 -54.797 1.00 82.34 C ATOM 5328 CA TYR K 378 -15.272 -90.692 -57.330 1.00 84.80 C ATOM 5329 CA LEU K 379 -13.647 -91.444 -60.686 1.00 86.27 C ATOM 5330 CA THR K 380 -10.289 -90.655 -62.299 1.00 88.21 C ATOM 5331 CA LEU K 381 -8.365 -90.892 -65.576 1.00 90.94 C ATOM 5332 CA ASN K 382 -9.370 -94.285 -66.968 1.00 99.16 C ATOM 5333 CA ASN K 383 -8.132 -96.153 -70.037 1.00102.09 C ATOM 5334 CA GLY K 384 -10.693 -98.876 -70.684 1.00 93.27 C ATOM 5335 CA SER K 385 -11.131-100.432 -67.247 1.00107.06 C ATOM 5336 CA GLN K 386 -7.451 -99.617 -66.745 1.00 94.66 C ATOM 5337 CA ALA K 387 -6.063 -96.474 -65.107 1.00 93.16 C ATOM 5338 CA VAL K 388 -2.994 -94.450 -66.065 1.00 91.55 C ATOM 5339 CA GLY K 389 -0.101 -92.976 -64.092 1.00 87.27 C ATOM 5340 CA ARG K 390 -1.589 -89.498 -63.880 1.00 82.84 C ATOM 5341 CA SER K 391 -4.670 -90.848 -62.099 1.00 87.97 C ATOM 5342 CA SER K 392 -5.527 -89.574 -58.621 1.00 83.79 C ATOM 5343 CA PHE K 393 -6.448 -91.520 -55.486 1.00 82.83 C ATOM 5344 CA TYR K 394 -7.827 -89.416 -52.637 1.00 80.43 C ATOM 5345 CA CYS K 395 -8.098 -90.366 -48.966 1.00 83.68 C ATOM 5346 CA LEU K 396 -10.811 -88.550 -47.016 1.00 85.93 C ATOM 5347 CA GLU K 397 -9.067 -89.599 -43.801 1.00 85.08 C ATOM 5348 CA TYR K 398 -6.240 -87.241 -44.754 1.00 80.47 C ATOM 5349 CA PHE K 399 -8.605 -84.334 -44.101 1.00 85.83 C ATOM 5350 CA PRO K 400 -9.010 -82.611 -40.723 1.00 81.93 C ATOM 5351 CA SER K 401 -12.512 -83.529 -39.538 1.00 83.79 C ATOM 5352 CA GLN K 402 -14.641 -82.677 -36.507 1.00 79.83 C ATOM 5353 CA MET K 403 -15.618 -85.668 -34.369 1.00 76.25 C ATOM 5354 CA LEU K 404 -19.034 -85.480 -32.704 1.00 74.18 C ATOM 5355 CA ARG K 405 -20.587 -87.440 -29.845 1.00 70.85 C ATOM 5356 CA THR K 406 -24.279 -87.651 -28.955 1.00 71.79 C ATOM 5357 CA GLY K 407 -24.164 -84.214 -27.335 1.00 77.88 C ATOM 5358 CA ASN K 408 -22.234 -82.420 -30.071 1.00 67.48 C ATOM 5359 CA ASN K 409 -23.196 -80.590 -33.264 1.00 71.65 C ATOM 5360 CA PHE K 410 -21.844 -79.037 -36.465 1.00 70.27 C ATOM 5361 CA THR K 411 -22.595 -75.684 -38.091 1.00 75.39 C ATOM 5362 CA PHE K 412 -21.448 -74.107 -41.354 1.00 69.67 C ATOM 5363 CA SER K 413 -22.139 -70.944 -43.355 1.00 73.95 C ATOM 5364 CA TYR K 414 -21.697 -70.318 -47.081 1.00 70.03 C ATOM 5365 CA THR K 415 -22.078 -67.338 -49.412 1.00 69.83 C ATOM 5366 CA PHE K 416 -23.178 -67.863 -53.014 1.00 78.87 C ATOM 5367 CA GLU K 417 -21.164 -65.982 -55.626 1.00 77.93 C ATOM 5368 CA ASP K 418 -22.738 -63.346 -57.871 1.00 91.39 C ATOM 5369 CA VAL K 419 -24.776 -64.979 -60.644 1.00 84.79 C ATOM 5370 CA PRO K 420 -27.521 -63.805 -63.058 1.00 80.19 C ATOM 5371 CA PHE K 421 -31.186 -64.274 -62.129 1.00 82.32 C ATOM 5372 CA HIS K 422 -33.007 -67.293 -63.531 1.00 85.87 C ATOM 5373 CA SER K 423 -35.490 -66.556 -66.314 1.00 81.97 C ATOM 5374 CA SER K 424 -38.871 -66.979 -64.639 1.00 80.51 C ATOM 5375 CA TYR K 425 -40.494 -65.130 -67.520 1.00 84.23 C ATOM 5376 CA ALA K 426 -41.766 -65.857 -71.020 1.00 88.51 C ATOM 5377 CA HIS K 427 -41.218 -63.485 -73.938 1.00 84.02 C ATOM 5378 CA SER K 428 -44.237 -61.716 -75.431 1.00 88.34 C ATOM 5379 CA GLN K 429 -42.506 -61.352 -78.797 1.00 81.91 C ATOM 5380 CA SER K 430 -40.671 -63.658 -81.198 1.00 87.48 C ATOM 5381 CA LEU K 431 -37.183 -62.636 -82.338 1.00 85.53 C ATOM 5382 CA ASP K 432 -38.425 -62.592 -85.935 1.00 91.38 C ATOM 5383 CA ARG K 433 -41.426 -60.428 -85.029 1.00 87.52 C ATOM 5384 CA LEU K 434 -40.242 -57.161 -83.457 1.00 79.19 C ATOM 5385 CA MET K 435 -40.755 -54.593 -86.222 1.00 82.34 C ATOM 5386 CA ASN K 436 -43.724 -52.243 -86.529 1.00 85.05 C ATOM 5387 CA PRO K 437 -46.576 -53.884 -88.498 1.00 90.52 C ATOM 5388 CA LEU K 438 -47.651 -50.462 -89.793 1.00 87.89 C ATOM 5389 CA ILE K 439 -44.472 -48.948 -91.224 1.00 84.72 C ATOM 5390 CA ASP K 440 -42.286 -49.949 -94.166 1.00 90.60 C ATOM 5391 CA GLN K 441 -38.490 -50.013 -94.117 1.00 83.83 C ATOM 5392 CA TYR K 442 -36.123 -47.604 -95.864 1.00 89.09 C ATOM 5393 CA LEU K 443 -34.068 -50.654 -96.829 1.00 92.03 C ATOM 5394 CA TYR K 444 -34.394 -52.666-100.040 1.00 96.85 C ATOM 5395 CA TYR K 445 -33.612 -56.239-101.078 1.00 99.96 C ATOM 5396 CA LEU K 446 -33.563 -58.434-104.181 1.00102.63 C ATOM 5397 CA ASN K 447 -37.270 -59.104-104.729 1.00106.65 C ATOM 5398 CA ARG K 448 -37.380 -61.013-108.020 1.00114.59 C ATOM 5399 CA THR K 449 -34.578 -62.326-110.229 1.00112.13 C ATOM 5400 CA GLN K 450 -36.817 -64.006-112.806 1.00121.09 C ATOM 5401 CA ASN K 451 -38.771 -60.984-114.050 1.00129.54 C ATOM 5402 CA GLN K 452 -42.280 -61.799-115.249 1.00144.10 C ATOM 5403 CA SER K 453 -43.617 -60.069-118.363 1.00147.70 C ATOM 5404 CA GLY K 454 -44.996 -62.762-120.654 1.00144.44 C ATOM 5405 CA SER K 455 -41.700 -64.165-121.902 1.00142.82 C ATOM 5406 CA ALA K 456 -41.836 -66.954-119.313 1.00143.07 C ATOM 5407 CA GLN K 457 -38.247 -66.190-118.300 1.00135.87 C ATOM 5408 CA ASN K 458 -36.185 -63.038-118.829 1.00127.93 C ATOM 5409 CA LYS K 459 -33.618 -62.739-116.023 1.00124.27 C ATOM 5410 CA ASP K 460 -33.467 -59.105-114.870 1.00123.69 C ATOM 5411 CA LEU K 461 -32.999 -57.783-111.327 1.00109.80 C ATOM 5412 CA LEU K 462 -35.732 -56.170-109.217 1.00106.40 C ATOM 5413 CA PHE K 463 -35.746 -54.881-105.635 1.00104.52 C ATOM 5414 CA SER K 464 -38.402 -54.003-103.051 1.00106.34 C ATOM 5415 CA ARG K 465 -38.470 -52.515 -99.548 1.00 97.32 C ATOM 5416 CA GLY K 466 -39.707 -54.325 -96.443 1.00 90.09 C ATOM 5417 CA SER K 467 -43.361 -54.116 -95.454 1.00 90.87 C ATOM 5418 CA PRO K 468 -45.929 -55.693 -93.099 1.00 87.49 C ATOM 5419 CA ALA K 469 -46.941 -57.577 -96.250 1.00 91.20 C ATOM 5420 CA GLY K 470 -43.703 -59.563 -96.225 1.00 91.18 C ATOM 5421 CA MET K 471 -42.129 -59.770 -92.778 1.00 92.46 C ATOM 5422 CA SER K 472 -40.098 -62.919 -93.446 1.00 94.77 C ATOM 5423 CA VAL K 473 -37.983 -60.954 -95.927 1.00 95.85 C ATOM 5424 CA GLN K 474 -37.330 -57.834 -93.840 1.00 94.07 C ATOM 5425 CA PRO K 475 -33.783 -57.108 -92.592 1.00 88.15 C ATOM 5426 CA LYS K 476 -33.499 -58.064 -88.916 1.00 89.01 C ATOM 5427 CA ASN K 477 -30.773 -57.249 -86.396 1.00 84.17 C ATOM 5428 CA TRP K 478 -30.266 -60.496 -84.483 1.00 85.17 C ATOM 5429 CA LEU K 479 -30.271 -64.280 -84.896 1.00 84.39 C ATOM 5430 CA PRO K 480 -31.828 -67.168 -82.917 1.00 89.15 C ATOM 5431 CA GLY K 481 -29.679 -69.111 -80.453 1.00 91.86 C ATOM 5432 CA PRO K 482 -27.258 -71.960 -81.274 1.00 89.95 C ATOM 5433 CA CYS K 483 -28.567 -75.325 -82.475 1.00 97.61 C ATOM 5434 CA TYR K 484 -27.581 -78.988 -82.290 1.00 97.34 C ATOM 5435 CA ARG K 485 -30.347 -80.946 -84.011 1.00 98.62 C ATOM 5436 CA GLN K 486 -31.650 -84.152 -82.442 1.00 96.12 C ATOM 5437 CA GLN K 487 -33.970 -86.890 -83.679 1.00 96.93 C ATOM 5438 CA ARG K 488 -37.721 -86.581 -83.125 1.00 94.58 C ATOM 5439 CA VAL K 489 -39.875 -89.039 -81.171 1.00 95.61 C ATOM 5440 CA SER K 490 -43.660 -89.332 -80.932 1.00 99.86 C ATOM 5441 CA LYS K 491 -45.366 -90.262 -77.660 1.00 96.28 C ATOM 5442 CA THR K 492 -47.689 -92.532 -79.636 1.00106.29 C ATOM 5443 CA LYS K 493 -45.627 -95.613 -80.493 1.00109.87 C ATOM 5444 CA THR K 494 -48.013 -96.285 -83.382 1.00113.33 C ATOM 5445 CA ASP K 495 -46.608 -93.120 -84.958 1.00108.95 C ATOM 5446 CA ASN K 496 -42.966 -94.054 -84.375 1.00109.33 C ATOM 5447 CA ASN K 497 -40.563 -95.608 -86.870 1.00102.53 C ATOM 5448 CA ASN K 498 -39.562 -99.216 -86.184 1.00110.24 C ATOM 5449 CA SER K 499 -36.195-100.556 -84.947 1.00108.90 C ATOM 5450 CA ASN K 500 -34.162 -99.579 -81.883 1.00114.17 C ATOM 5451 CA PHE K 501 -32.556 -96.264 -82.844 1.00106.36 C ATOM 5452 CA THR K 502 -32.232 -95.274 -79.184 1.00 99.79 C ATOM 5453 CA TRP K 503 -28.451 -95.533 -79.496 1.00106.31 C ATOM 5454 CA THR K 504 -27.593 -95.854 -83.187 1.00104.79 C ATOM 5455 CA GLY K 505 -29.881 -92.904 -83.904 1.00101.87 C ATOM 5456 CA ALA K 506 -29.363 -90.578 -80.943 1.00103.68 C ATOM 5457 CA SER K 507 -27.003 -87.597 -81.051 1.00 98.58 C ATOM 5458 CA LYS K 508 -23.738 -87.940 -79.136 1.00 91.01 C ATOM 5459 CA TYR K 509 -20.211 -86.534 -78.904 1.00 95.95 C ATOM 5460 CA ASN K 510 -16.892 -88.365 -79.239 1.00 95.91 C ATOM 5461 CA LEU K 511 -14.414 -87.863 -76.393 1.00 92.80 C ATOM 5462 CA ASN K 512 -11.118 -89.758 -76.570 1.00 96.65 C ATOM 5463 CA GLY K 513 -12.591 -92.795 -78.304 1.00 96.00 C ATOM 5464 CA ARG K 514 -15.468 -93.455 -75.915 1.00100.41 C ATOM 5465 CA GLU K 515 -18.444 -91.423 -77.123 1.00 94.74 C ATOM 5466 CA SER K 516 -21.274 -90.348 -74.814 1.00 96.43 C ATOM 5467 CA ILE K 517 -24.912 -89.549 -75.586 1.00 98.60 C ATOM 5468 CA ILE K 518 -26.128 -85.962 -75.320 1.00 87.31 C ATOM 5469 CA ASN K 519 -28.818 -85.283 -72.725 1.00 91.89 C ATOM 5470 CA PRO K 520 -30.462 -81.851 -72.638 1.00 89.19 C ATOM 5471 CA GLY K 521 -27.884 -80.192 -74.874 1.00 79.67 C ATOM 5472 CA THR K 522 -28.204 -76.829 -76.597 1.00 84.03 C ATOM 5473 CA ALA K 523 -31.218 -75.019 -75.147 1.00 83.75 C ATOM 5474 CA MET K 524 -33.698 -75.760 -77.937 1.00 90.95 C ATOM 5475 CA ALA K 525 -37.502 -75.838 -78.006 1.00 88.16 C ATOM 5476 CA SER K 526 -39.136 -79.237 -77.505 1.00 91.79 C ATOM 5477 CA HIS K 527 -42.057 -79.072 -79.929 1.00 89.74 C ATOM 5478 CA LYS K 528 -43.405 -76.529 -82.415 1.00 94.03 C ATOM 5479 CA ASP K 529 -46.918 -75.185 -82.998 1.00103.00 C ATOM 5480 CA ASP K 530 -49.649 -77.592 -81.896 1.00109.61 C ATOM 5481 CA LYS K 531 -47.584 -80.765 -82.296 1.00 96.10 C ATOM 5482 CA ASP K 532 -47.224 -81.077 -78.518 1.00 98.03 C ATOM 5483 CA LYS K 533 -46.913 -84.854 -78.898 1.00 96.14 C ATOM 5484 CA PHE K 534 -43.311 -84.805 -80.140 1.00 95.58 C ATOM 5485 CA PHE K 535 -40.102 -84.487 -78.127 1.00 91.91 C ATOM 5486 CA PRO K 536 -36.315 -84.821 -78.591 1.00 87.08 C ATOM 5487 CA MET K 537 -34.949 -88.343 -78.109 1.00 93.65 C ATOM 5488 CA SER K 538 -32.528 -86.964 -75.520 1.00 89.79 C ATOM 5489 CA GLY K 539 -33.127 -83.221 -75.309 1.00 91.65 C ATOM 5490 CA VAL K 540 -35.614 -82.949 -72.454 1.00 86.14 C ATOM 5491 CA MET K 541 -35.671 -83.450 -68.688 1.00 95.93 C ATOM 5492 CA ILE K 542 -37.492 -86.609 -67.598 1.00 94.03 C ATOM 5493 CA PHE K 543 -38.335 -87.196 -63.937 1.00 89.20 C ATOM 5494 CA GLY K 544 -39.459 -90.406 -62.246 1.00 89.01 C ATOM 5495 CA LYS K 545 -42.873 -91.072 -60.727 1.00 90.21 C ATOM 5496 CA GLU K 546 -42.537 -92.423 -57.183 1.00 89.26 C ATOM 5497 CA SER K 547 -43.471 -95.994 -58.133 1.00 94.56 C ATOM 5498 CA ALA K 548 -41.661 -95.990 -61.489 1.00 93.12 C ATOM 5499 CA GLY K 549 -39.178 -98.784 -62.186 1.00 93.65 C ATOM 5500 CA ALA K 550 -35.476 -98.617 -63.018 1.00 91.34 C ATOM 5501 CA SER K 551 -35.165-100.277 -66.435 1.00 99.25 C ATOM 5502 CA ASN K 552 -38.603-101.073 -67.869 1.00106.40 C ATOM 5503 CA THR K 553 -41.249 -98.417 -67.186 1.00105.27 C ATOM 5504 CA ALA K 554 -43.556 -96.915 -69.814 1.00100.93 C ATOM 5505 CA LEU K 555 -44.849 -93.395 -70.472 1.00 97.69 C ATOM 5506 CA ASP K 556 -47.468 -93.600 -67.724 1.00106.90 C ATOM 5507 CA ASN K 557 -44.649 -93.924 -65.180 1.00 98.75 C ATOM 5508 CA VAL K 558 -42.532 -90.943 -66.234 1.00 95.90 C ATOM 5509 CA MET K 559 -42.849 -87.167 -66.519 1.00 91.36 C ATOM 5510 CA ILE K 560 -41.389 -85.358 -69.525 1.00 90.07 C ATOM 5511 CA THR K 561 -40.747 -81.620 -69.311 1.00 88.07 C ATOM 5512 CA ASP K 562 -41.934 -79.363 -72.133 1.00 87.50 C ATOM 5513 CA GLU K 563 -39.505 -76.569 -73.016 1.00 92.22 C ATOM 5514 CA GLU K 564 -41.970 -74.410 -74.942 1.00 87.79 C ATOM 5515 CA GLU K 565 -41.647 -70.804 -73.745 1.00 95.09 C ATOM 5516 CA ILE K 566 -38.350 -70.727 -75.653 1.00 91.73 C ATOM 5517 CA LYS K 567 -39.675 -70.998 -79.213 1.00 95.08 C ATOM 5518 CA ALA K 568 -39.432 -67.206 -79.419 1.00 87.42 C ATOM 5519 CA THR K 569 -35.632 -67.081 -79.264 1.00 86.27 C ATOM 5520 CA ASN K 570 -34.299 -70.622 -79.587 1.00 86.67 C ATOM 5521 CA PRO K 571 -34.783 -73.033 -82.527 1.00 94.76 C ATOM 5522 CA VAL K 572 -36.549 -76.402 -82.410 1.00 94.29 C ATOM 5523 CA ALA K 573 -34.398 -79.338 -81.277 1.00 97.48 C ATOM 5524 CA THR K 574 -35.807 -81.669 -83.941 1.00 88.19 C ATOM 5525 CA GLU K 575 -35.985 -79.425 -87.015 1.00100.55 C ATOM 5526 CA ARG K 576 -33.176 -77.669 -88.883 1.00 93.90 C ATOM 5527 CA PHE K 577 -31.503 -74.388 -87.946 1.00 96.46 C ATOM 5528 CA GLY K 578 -31.770 -72.973 -91.456 1.00 99.12 C ATOM 5529 CA THR K 579 -30.413 -73.163 -95.000 1.00 99.11 C ATOM 5530 CA VAL K 580 -27.054 -72.146 -96.477 1.00 97.08 C ATOM 5531 CA ALA K 581 -25.685 -71.718-100.005 1.00 87.64 C ATOM 5532 CA VAL K 582 -23.160 -74.314-101.178 1.00 95.61 C ATOM 5533 CA ASN K 583 -22.050 -72.948-104.559 1.00 93.18 C ATOM 5534 CA LEU K 584 -22.145 -70.142-107.131 1.00102.78 C ATOM 5535 CA GLN K 585 -24.513 -69.557-110.056 1.00113.65 C ATOM 5536 CA SER K 586 -22.092 -68.711-112.869 1.00122.75 C ATOM 5537 CA SER K 587 -24.011 -70.555-115.599 1.00128.42 C ATOM 5538 CA SER K 588 -24.315 -73.327-113.006 1.00121.07 C ATOM 5539 CA THR K 589 -27.674 -74.774-111.973 1.00125.59 C ATOM 5540 CA ASP K 590 -28.132 -72.827-108.742 1.00111.33 C ATOM 5541 CA PRO K 591 -28.773 -72.717-105.915 1.00111.23 C ATOM 5542 CA ALA K 592 -27.426 -75.244-103.413 1.00108.94 C ATOM 5543 CA THR K 593 -29.320 -74.318-100.244 1.00100.45 C ATOM 5544 CA GLY K 594 -28.372 -77.022 -97.746 1.00 88.69 C ATOM 5545 CA ASP K 595 -30.008 -77.699 -94.385 1.00100.94 C ATOM 5546 CA VAL K 596 -28.143 -76.827 -91.185 1.00 96.55 C ATOM 5547 CA HIS K 597 -28.236 -79.325 -88.323 1.00 94.40 C ATOM 5548 CA VAL K 598 -25.510 -77.755 -86.188 1.00 92.14 C ATOM 5549 CA MET K 599 -24.635 -74.091 -85.670 1.00 96.37 C ATOM 5550 CA GLY K 600 -23.258 -72.336 -82.592 1.00 93.76 C ATOM 5551 CA ALA K 601 -21.804 -68.842 -82.185 1.00 85.90 C ATOM 5552 CA LEU K 602 -22.163 -66.077 -84.779 1.00 93.72 C ATOM 5553 CA PRO K 603 -22.105 -62.439 -83.567 1.00 79.86 C ATOM 5554 CA GLY K 604 -25.696 -61.336 -82.994 1.00 81.01 C ATOM 5555 CA MET K 605 -27.202 -64.474 -81.474 1.00 87.56 C ATOM 5556 CA VAL K 606 -29.805 -64.243 -78.711 1.00 83.28 C ATOM 5557 CA TRP K 607 -31.232 -67.177 -76.756 1.00 85.11 C ATOM 5558 CA GLN K 608 -32.922 -68.337 -73.561 1.00 78.98 C ATOM 5559 CA ASP K 609 -31.597 -71.033 -71.235 1.00 83.64 C ATOM 5560 CA ARG K 610 -33.189 -74.227 -69.923 1.00 82.91 C ATOM 5561 CA ASP K 611 -35.892 -73.676 -67.307 1.00 84.60 C ATOM 5562 CA VAL K 612 -35.524 -75.072 -63.790 1.00 85.11 C ATOM 5563 CA TYR K 613 -38.067 -77.334 -62.097 1.00 84.67 C ATOM 5564 CA LEU K 614 -39.411 -77.974 -58.597 1.00 75.50 C ATOM 5565 CA GLN K 615 -37.696 -81.370 -58.478 1.00 86.64 C ATOM 5566 CA GLY K 616 -34.906 -80.198 -60.765 1.00 86.82 C ATOM 5567 CA PRO K 617 -31.232 -79.439 -60.016 1.00 75.73 C ATOM 5568 CA ILE K 618 -30.069 -76.139 -58.519 1.00 79.51 C ATOM 5569 CA TRP K 619 -26.351 -75.498 -58.999 1.00 76.37 C ATOM 5570 CA ALA K 620 -23.327 -77.134 -60.618 1.00 66.25 C ATOM 5571 CA LYS K 621 -19.576 -76.626 -60.284 1.00 75.34 C ATOM 5572 CA ILE K 622 -18.138 -75.015 -63.410 1.00 76.96 C ATOM 5573 CA PRO K 623 -15.119 -77.132 -64.471 1.00 82.14 C ATOM 5574 CA HIS K 624 -11.831 -75.303 -63.882 1.00 85.79 C ATOM 5575 CA THR K 625 -10.163 -75.024 -67.287 1.00 87.52 C ATOM 5576 CA ASP K 626 -8.600 -72.441 -69.595 1.00 86.96 C ATOM 5577 CA GLY K 627 -11.962 -71.395 -70.987 1.00 86.45 C ATOM 5578 CA HIS K 628 -15.679 -72.024 -71.369 1.00 83.15 C ATOM 5579 CA PHE K 629 -18.808 -70.548 -72.950 1.00 82.87 C ATOM 5580 CA HIS K 630 -21.981 -69.313 -71.240 1.00 69.09 C ATOM 5581 CA PRO K 631 -21.208 -71.708 -68.333 1.00 76.01 C ATOM 5582 CA SER K 632 -24.921 -72.332 -67.768 1.00 79.83 C ATOM 5583 CA PRO K 633 -25.412 -75.918 -66.503 1.00 86.91 C ATOM 5584 CA LEU K 634 -27.036 -77.738 -69.432 1.00 83.88 C ATOM 5585 CA MET K 635 -29.278 -79.567 -66.969 1.00 78.91 C ATOM 5586 CA GLY K 636 -30.447 -76.125 -65.868 1.00 82.52 C ATOM 5587 CA GLY K 637 -29.832 -74.035 -62.768 1.00 73.57 C ATOM 5588 CA PHE K 638 -26.791 -71.943 -61.877 1.00 77.95 C ATOM 5589 CA GLY K 639 -23.121 -72.324 -62.765 1.00 74.51 C ATOM 5590 CA LEU K 640 -20.857 -71.674 -59.793 1.00 77.93 C ATOM 5591 CA LYS K 641 -17.064 -71.463 -59.860 1.00 81.50 C ATOM 5592 CA HIS K 642 -17.285 -71.946 -56.104 1.00 84.68 C ATOM 5593 CA PRO K 643 -20.543 -73.828 -55.363 1.00 77.85 C ATOM 5594 CA PRO K 644 -21.736 -75.065 -51.944 1.00 74.95 C ATOM 5595 CA PRO K 645 -18.871 -77.345 -50.829 1.00 82.33 C ATOM 5596 CA GLN K 646 -19.340 -81.071 -50.274 1.00 82.10 C ATOM 5597 CA ILE K 647 -20.272 -82.036 -46.721 1.00 75.82 C ATOM 5598 CA LEU K 648 -18.869 -85.476 -45.909 1.00 78.55 C ATOM 5599 CA ILE K 649 -19.902 -87.615 -42.937 1.00 75.64 C ATOM 5600 CA LYS K 650 -18.601 -90.929 -41.584 1.00 77.07 C ATOM 5601 CA ASN K 651 -19.153 -93.252 -38.626 1.00 76.52 C ATOM 5602 CA THR K 652 -16.012 -93.738 -36.547 1.00 76.82 C ATOM 5603 CA PRO K 653 -15.011 -97.434 -36.513 1.00 80.91 C ATOM 5604 CA VAL K 654 -15.133 -99.116 -33.104 1.00 81.17 C ATOM 5605 CA PRO K 655 -12.885-102.221 -33.031 1.00 89.16 C ATOM 5606 CA ALA K 656 -14.267-105.288 -31.252 1.00 89.50 C ATOM 5607 CA ASN K 657 -12.373-107.212 -28.571 1.00 92.57 C ATOM 5608 CA PRO K 658 -8.734-107.667 -29.698 1.00 87.01 C ATOM 5609 CA PRO K 659 -6.568-110.756 -28.962 1.00 90.53 C ATOM 5610 CA ALA K 660 -4.355-111.226 -25.896 1.00 82.34 C ATOM 5611 CA GLU K 661 -1.087-111.001 -27.816 1.00 90.39 C ATOM 5612 CA PHE K 662 0.181-108.592 -30.487 1.00 92.91 C ATOM 5613 CA SER K 663 -0.522-109.085 -34.195 1.00 92.51 C ATOM 5614 CA ALA K 664 0.749-106.592 -36.774 1.00 92.60 C ATOM 5615 CA THR K 665 -1.927-107.852 -39.168 1.00 88.67 C ATOM 5616 CA LYS K 666 -4.540-105.374 -40.396 1.00 89.03 C ATOM 5617 CA PHE K 667 -7.359-105.202 -37.852 1.00 88.69 C ATOM 5618 CA ALA K 668 -10.736-106.371 -39.172 1.00 90.20 C ATOM 5619 CA SER K 669 -12.918-107.110 -36.135 1.00 93.02 C ATOM 5620 CA PHE K 670 -15.215-104.094 -35.824 1.00 89.51 C ATOM 5621 CA ILE K 671 -18.435-103.528 -33.885 1.00 90.48 C ATOM 5622 CA THR K 672 -21.274-102.990 -36.359 1.00 99.84 C ATOM 5623 CA GLN K 673 -23.182 -99.775 -35.670 1.00 95.75 C ATOM 5624 CA TYR K 674 -25.016 -96.925 -37.392 1.00 86.72 C ATOM 5625 CA SER K 675 -26.074 -93.346 -36.647 1.00 80.69 C ATOM 5626 CA THR K 676 -29.062 -91.043 -37.078 1.00 81.82 C ATOM 5627 CA GLY K 677 -29.886 -87.384 -36.531 1.00 73.25 C ATOM 5628 CA GLN K 678 -31.487 -84.239 -37.905 1.00 76.52 C ATOM 5629 CA VAL K 679 -30.091 -81.646 -40.300 1.00 76.25 C ATOM 5630 CA SER K 680 -31.089 -78.049 -40.993 1.00 78.35 C ATOM 5631 CA VAL K 681 -30.520 -76.028 -44.158 1.00 73.54 C ATOM 5632 CA GLU K 682 -31.298 -72.326 -44.464 1.00 79.81 C ATOM 5633 CA ILE K 683 -31.085 -70.488 -47.783 1.00 81.68 C ATOM 5634 CA GLU K 684 -31.809 -66.843 -48.550 1.00 85.79 C ATOM 5635 CA TRP K 685 -33.103 -66.265 -52.075 1.00 76.60 C ATOM 5636 CA GLU K 686 -33.009 -62.861 -53.751 1.00 76.24 C ATOM 5637 CA LEU K 687 -36.094 -62.219 -55.864 1.00 80.20 C ATOM 5638 CA GLN K 688 -36.720 -59.860 -58.770 1.00 79.05 C ATOM 5639 CA LYS K 689 -40.208 -58.347 -58.801 1.00 88.87 C ATOM 5640 CA GLU K 690 -41.935 -57.914 -62.168 1.00 90.41 C ATOM 5641 CA ASN K 691 -42.597 -54.527 -63.761 1.00 92.00 C ATOM 5642 CA SER K 692 -44.981 -54.968 -66.688 1.00 89.75 C ATOM 5643 CA LYS K 693 -47.659 -52.590 -67.950 1.00 81.40 C ATOM 5644 CA ARG K 694 -49.325 -55.542 -69.662 1.00 82.51 C ATOM 5645 CA TRP K 695 -53.066 -54.882 -69.682 1.00 79.34 C ATOM 5646 CA ASN K 696 -54.497 -58.373 -70.194 1.00 80.93 C ATOM 5647 CA PRO K 697 -54.220 -61.059 -67.466 1.00 74.86 C ATOM 5648 CA GLU K 698 -51.232 -63.404 -67.199 1.00 86.10 C ATOM 5649 CA VAL K 699 -50.891 -67.185 -67.333 1.00 75.00 C ATOM 5650 CA GLN K 700 -50.689 -68.639 -63.827 1.00 81.71 C ATOM 5651 CA TYR K 701 -50.046 -72.143 -62.523 1.00 83.09 C ATOM 5652 CA THR K 702 -53.172 -73.300 -60.708 1.00 87.82 C ATOM 5653 CA SER K 703 -54.815 -76.431 -59.322 1.00 79.89 C ATOM 5654 CA ASN K 704 -57.827 -78.054 -60.970 1.00 94.99 C ATOM 5655 CA TYR K 705 -60.698 -76.562 -58.970 1.00 88.78 C ATOM 5656 CA ALA K 706 -62.777 -79.492 -60.217 1.00 92.52 C ATOM 5657 CA LYS K 707 -63.820 -82.347 -57.927 1.00 94.03 C ATOM 5658 CA SER K 708 -61.171 -85.041 -57.415 1.00 91.01 C ATOM 5659 CA ALA K 709 -60.469 -88.095 -55.253 1.00 96.14 C ATOM 5660 CA ASN K 710 -56.812 -87.162 -54.770 1.00 89.77 C ATOM 5661 CA VAL K 711 -55.391 -83.764 -53.840 1.00 96.34 C ATOM 5662 CA ASP K 712 -52.262 -82.837 -55.792 1.00 92.03 C ATOM 5663 CA PHE K 713 -48.964 -83.063 -53.896 1.00 89.08 C ATOM 5664 CA THR K 714 -50.285 -84.921 -50.856 1.00 87.91 C ATOM 5665 CA VAL K 715 -50.360 -88.453 -49.456 1.00 91.07 C ATOM 5666 CA ASP K 716 -52.514 -91.472 -50.266 1.00 97.48 C ATOM 5667 CA ASN K 717 -54.367 -93.776 -47.874 1.00 92.96 C ATOM 5668 CA ASN K 718 -51.153 -95.784 -47.528 1.00 95.13 C ATOM 5669 CA GLY K 719 -49.242 -92.630 -46.631 1.00 94.24 C ATOM 5670 CA LEU K 720 -46.961 -91.778 -49.538 1.00 90.85 C ATOM 5671 CA TYR K 721 -46.021 -88.352 -50.901 1.00 83.67 C ATOM 5672 CA THR K 722 -46.358 -88.091 -54.677 1.00 81.88 C ATOM 5673 CA GLU K 723 -45.561 -85.193 -56.999 1.00 88.35 C ATOM 5674 CA PRO K 724 -48.249 -85.083 -59.744 1.00 80.52 C ATOM 5675 CA ARG K 725 -46.022 -83.412 -62.345 1.00 85.87 C ATOM 5676 CA PRO K 726 -42.915 -81.232 -62.855 1.00 91.96 C ATOM 5677 CA ILE K 727 -43.339 -77.448 -62.711 1.00 88.25 C ATOM 5678 CA GLY K 728 -41.471 -74.832 -64.725 1.00 85.45 C ATOM 5679 CA THR K 729 -41.011 -71.198 -63.724 1.00 81.60 C ATOM 5680 CA ARG K 730 -41.985 -69.323 -66.883 1.00 84.04 C ATOM 5681 CA TYR K 731 -45.559 -68.040 -66.621 1.00 84.35 C ATOM 5682 CA LEU K 732 -45.271 -64.253 -66.401 1.00 81.39 C ATOM 5683 CA THR K 733 -44.532 -62.244 -69.545 1.00 84.57 C ATOM 5684 CA ARG K 734 -42.084 -59.544 -70.637 1.00 80.95 C ATOM 5685 CA PRO K 735 -41.484 -57.680 -73.920 1.00 74.04 C ATOM 5686 CA LEU K 736 -38.487 -59.022 -75.843 1.00 87.95 C TER 5687 LEU K 736 ATOM 5688 CA VAL L 221 41.184 -34.523 -76.270 1.00 91.52 C ATOM 5689 CA GLY L 222 37.890 -34.525 -78.158 1.00 83.20 C ATOM 5690 CA ASN L 223 36.827 -31.068 -77.026 1.00 77.53 C ATOM 5691 CA ALA L 224 37.576 -27.739 -78.711 1.00 81.58 C ATOM 5692 CA SER L 225 40.106 -25.628 -76.818 1.00 74.05 C ATOM 5693 CA GLY L 226 38.754 -22.339 -78.173 1.00 77.05 C ATOM 5694 CA ASN L 227 36.591 -20.589 -80.756 1.00 79.41 C ATOM 5695 CA TRP L 228 37.285 -18.462 -83.834 1.00 87.82 C ATOM 5696 CA HIS L 229 37.204 -14.899 -82.511 1.00 90.30 C ATOM 5697 CA CYS L 230 37.840 -12.450 -85.352 1.00 89.47 C ATOM 5698 CA ASP L 231 35.986 -9.157 -85.780 1.00 79.85 C ATOM 5699 CA SER L 232 36.034 -5.392 -85.220 1.00 89.23 C ATOM 5700 CA THR L 233 33.914 -3.169 -82.978 1.00 83.48 C ATOM 5701 CA TRP L 234 33.601 0.612 -83.206 1.00 88.20 C ATOM 5702 CA LEU L 235 32.778 2.357 -79.929 1.00 83.89 C ATOM 5703 CA GLY L 236 32.839 6.148 -80.112 1.00 83.49 C ATOM 5704 CA ASP L 237 36.352 7.027 -78.977 1.00 84.36 C ATOM 5705 CA ARG L 238 37.616 3.439 -79.024 1.00 84.86 C ATOM 5706 CA VAL L 239 37.919 0.520 -81.439 1.00 78.96 C ATOM 5707 CA ILE L 240 38.575 -3.152 -80.723 1.00 85.34 C ATOM 5708 CA THR L 241 40.187 -5.446 -83.290 1.00 81.01 C ATOM 5709 CA THR L 242 40.387 -9.218 -82.883 1.00 82.64 C ATOM 5710 CA SER L 243 42.281 -11.441 -85.321 1.00 82.68 C ATOM 5711 CA THR L 244 42.598 -15.220 -85.566 1.00 85.75 C ATOM 5712 CA ARG L 245 44.923 -17.208 -87.826 1.00 80.04 C ATOM 5713 CA THR L 246 45.941 -20.838 -88.288 1.00 76.77 C ATOM 5714 CA TRP L 247 49.637 -21.463 -87.651 1.00 78.23 C ATOM 5715 CA ALA L 248 52.094 -24.296 -88.279 1.00 78.53 C ATOM 5716 CA LEU L 249 55.353 -25.006 -86.447 1.00 84.91 C ATOM 5717 CA PRO L 250 58.056 -27.465 -87.624 1.00 93.93 C ATOM 5718 CA THR L 251 61.038 -28.684 -85.601 1.00 90.66 C ATOM 5719 CA TYR L 252 63.966 -26.288 -86.014 1.00 84.23 C ATOM 5720 CA ASN L 253 67.667 -27.166 -85.989 1.00 86.51 C ATOM 5721 CA ASN L 254 66.657 -30.691 -84.982 1.00 88.21 C ATOM 5722 CA HIS L 255 66.209 -29.650 -81.342 1.00 86.79 C ATOM 5723 CA LEU L 256 69.646 -28.016 -81.349 1.00 82.99 C ATOM 5724 CA TYR L 257 71.272 -24.657 -80.651 1.00 90.02 C ATOM 5725 CA LYS L 258 73.871 -23.659 -83.241 1.00 92.87 C ATOM 5726 CA GLN L 259 76.645 -21.068 -83.349 1.00 90.01 C ATOM 5727 CA ILE L 260 76.395 -18.878 -86.449 1.00 90.10 C ATOM 5728 CA SER L 261 78.657 -16.211 -87.940 1.00102.99 C ATOM 5729 CA SER L 262 79.971 -14.637 -91.142 1.00 98.94 C ATOM 5730 CA ALA L 263 83.117 -16.743 -90.833 1.00102.94 C ATOM 5731 CA SER L 264 84.226 -18.254 -94.145 1.00107.30 C ATOM 5732 CA THR L 265 81.719 -16.441 -96.360 1.00105.31 C ATOM 5733 CA GLY L 266 81.444 -13.461 -98.697 1.00104.88 C ATOM 5734 CA ALA L 267 83.279 -11.656 -95.896 1.00106.87 C ATOM 5735 CA SER L 268 82.916 -7.871 -96.129 1.00101.01 C ATOM 5736 CA ASN L 269 83.920 -6.160 -92.881 1.00107.72 C ATOM 5737 CA ASP L 270 80.577 -4.346 -92.988 1.00100.02 C ATOM 5738 CA ASN L 271 78.431 -7.486 -92.954 1.00 89.56 C ATOM 5739 CA HIS L 272 80.120 -9.581 -90.264 1.00 98.32 C ATOM 5740 CA TYR L 273 77.911 -11.075 -87.552 1.00101.40 C ATOM 5741 CA PHE L 274 78.014 -13.482 -84.613 1.00 94.70 C ATOM 5742 CA GLY L 275 75.002 -15.080 -82.946 1.00 86.93 C ATOM 5743 CA TYR L 276 73.116 -18.316 -82.345 1.00 84.02 C ATOM 5744 CA SER L 277 70.212 -20.298 -83.796 1.00 82.15 C ATOM 5745 CA THR L 278 67.530 -21.619 -81.445 1.00 86.70 C ATOM 5746 CA PRO L 279 65.085 -24.513 -82.004 1.00 85.35 C ATOM 5747 CA TRP L 280 62.364 -22.070 -80.935 1.00 82.03 C ATOM 5748 CA GLY L 281 59.742 -20.238 -82.967 1.00 79.62 C ATOM 5749 CA TYR L 282 57.968 -16.979 -82.172 1.00 84.74 C ATOM 5750 CA PHE L 283 54.635 -15.242 -82.743 1.00 78.59 C ATOM 5751 CA ASP L 284 54.732 -11.780 -84.304 1.00 86.94 C ATOM 5752 CA PHE L 285 51.998 -9.351 -85.331 1.00 88.17 C ATOM 5753 CA ASN L 286 53.945 -6.092 -85.497 1.00 80.47 C ATOM 5754 CA ARG L 287 52.193 -5.312 -88.785 1.00 79.05 C ATOM 5755 CA PHE L 288 49.054 -3.159 -88.883 1.00 80.68 C ATOM 5756 CA HIS L 289 47.256 -5.264 -91.489 1.00 83.06 C ATOM 5757 CA CYS L 290 47.387 -8.095 -88.948 1.00 88.69 C ATOM 5758 CA HIS L 291 44.590 -6.369 -87.037 1.00 80.70 C ATOM 5759 CA PHE L 292 42.817 -3.718 -89.107 1.00 80.71 C ATOM 5760 CA SER L 293 40.993 -4.595 -92.313 1.00 79.81 C ATOM 5761 CA PRO L 294 41.270 -2.379 -95.419 1.00 80.33 C ATOM 5762 CA ARG L 295 37.795 -0.994 -94.696 1.00 83.85 C ATOM 5763 CA ASP L 296 38.596 -0.542 -91.007 1.00 84.28 C ATOM 5764 CA TRP L 297 41.881 1.123 -91.928 1.00 82.30 C ATOM 5765 CA GLN L 298 39.806 3.488 -94.063 1.00 82.46 C ATOM 5766 CA ARG L 299 37.314 4.368 -91.326 1.00 81.96 C ATOM 5767 CA LEU L 300 40.206 5.129 -88.986 1.00 79.55 C ATOM 5768 CA ILE L 301 41.918 7.383 -91.528 1.00 84.52 C ATOM 5769 CA ASN L 302 39.031 9.473 -92.851 1.00 84.12 C ATOM 5770 CA ASN L 303 37.615 10.260 -89.408 1.00 83.49 C ATOM 5771 CA ASN L 304 40.393 10.387 -86.804 1.00 78.72 C ATOM 5772 CA TRP L 305 43.178 12.878 -86.076 1.00 86.14 C ATOM 5773 CA GLY L 306 45.064 10.199 -84.157 1.00 81.17 C ATOM 5774 CA PHE L 307 45.084 6.810 -82.453 1.00 77.93 C ATOM 5775 CA ARG L 308 47.093 4.602 -80.094 1.00 75.75 C ATOM 5776 CA PRO L 309 47.335 1.065 -78.665 1.00 72.12 C ATOM 5777 CA LYS L 310 45.803 0.381 -75.239 1.00 79.99 C ATOM 5778 CA ARG L 311 45.231 -3.223 -74.160 1.00 86.03 C ATOM 5779 CA LEU L 312 46.251 -6.619 -75.524 1.00 76.63 C ATOM 5780 CA ASN L 313 44.804 -10.115 -75.233 1.00 77.37 C ATOM 5781 CA PHE L 314 46.695 -13.099 -76.641 1.00 76.50 C ATOM 5782 CA LYS L 315 45.170 -16.566 -76.989 1.00 80.11 C ATOM 5783 CA LEU L 316 46.705 -19.879 -78.044 1.00 72.70 C ATOM 5784 CA PHE L 317 44.359 -22.830 -78.522 1.00 74.91 C ATOM 5785 CA ASN L 318 43.447 -25.983 -80.453 1.00 74.75 C ATOM 5786 CA ILE L 319 46.935 -27.464 -80.224 1.00 72.66 C ATOM 5787 CA GLN L 320 47.397 -30.175 -82.847 1.00 80.13 C ATOM 5788 CA VAL L 321 50.690 -32.063 -82.664 1.00 86.38 C ATOM 5789 CA LYS L 322 51.157 -34.215 -85.767 1.00 92.57 C ATOM 5790 CA GLU L 323 53.714 -37.010 -86.103 1.00 97.99 C ATOM 5791 CA VAL L 324 55.208 -37.795 -89.515 1.00105.62 C ATOM 5792 CA THR L 325 57.078 -40.799 -90.925 1.00115.14 C ATOM 5793 CA THR L 326 58.311 -41.677 -94.416 1.00127.75 C ATOM 5794 CA ASN L 327 59.497 -44.857 -96.151 1.00142.54 C ATOM 5795 CA ASP L 328 60.136 -45.936 -99.748 1.00143.97 C ATOM 5796 CA GLY L 329 58.227 -42.940-101.092 1.00134.08 C ATOM 5797 CA VAL L 330 55.340 -43.563 -98.711 1.00135.57 C ATOM 5798 CA THR L 331 54.699 -40.570 -96.451 1.00121.53 C ATOM 5799 CA THR L 332 52.055 -40.963 -93.744 1.00111.02 C ATOM 5800 CA ILE L 333 51.139 -38.450 -91.034 1.00100.78 C ATOM 5801 CA ALA L 334 49.610 -39.428 -87.690 1.00100.74 C ATOM 5802 CA ASN L 335 48.463 -37.881 -84.413 1.00 95.23 C ATOM 5803 CA ASN L 336 50.748 -37.954 -81.386 1.00 92.72 C ATOM 5804 CA LEU L 337 48.023 -37.336 -78.804 1.00 74.73 C ATOM 5805 CA THR L 338 50.458 -37.699 -75.901 1.00 75.53 C ATOM 5806 CA SER L 339 52.724 -34.899 -77.118 1.00 85.87 C ATOM 5807 CA THR L 340 53.350 -31.382 -75.820 1.00 77.36 C ATOM 5808 CA VAL L 341 54.422 -28.011 -77.195 1.00 79.06 C ATOM 5809 CA GLN L 342 56.187 -25.513 -74.940 1.00 82.42 C ATOM 5810 CA VAL L 343 55.270 -21.824 -74.746 1.00 79.85 C ATOM 5811 CA PHE L 344 56.434 -18.866 -72.666 1.00 75.57 C ATOM 5812 CA SER L 345 56.463 -15.066 -72.740 1.00 77.50 C ATOM 5813 CA ASP L 346 59.611 -13.010 -72.196 1.00 88.08 C ATOM 5814 CA SER L 347 57.703 -10.488 -70.088 1.00 84.64 C ATOM 5815 CA GLU L 348 60.923 -9.328 -68.424 1.00 84.61 C ATOM 5816 CA TYR L 349 62.718 -8.525 -71.676 1.00 82.69 C ATOM 5817 CA GLN L 350 65.612 -10.767 -70.673 1.00 82.42 C ATOM 5818 CA LEU L 351 65.963 -12.165 -74.192 1.00 83.98 C ATOM 5819 CA PRO L 352 67.149 -10.258 -77.301 1.00 76.72 C ATOM 5820 CA TYR L 353 64.166 -8.402 -78.782 1.00 81.38 C ATOM 5821 CA VAL L 354 63.914 -9.057 -82.523 1.00 77.64 C ATOM 5822 CA LEU L 355 60.510 -7.542 -83.307 1.00 87.25 C ATOM 5823 CA GLY L 356 61.924 -4.064 -83.870 1.00 89.09 C ATOM 5824 CA SER L 357 63.318 -5.227 -87.204 1.00 88.12 C ATOM 5825 CA ALA L 358 60.621 -5.377 -89.885 1.00 88.10 C ATOM 5826 CA HIS L 359 60.867 -9.123 -90.511 1.00 85.57 C ATOM 5827 CA GLN L 360 58.446 -11.501 -92.214 1.00 93.95 C ATOM 5828 CA GLY L 361 56.415 -14.308 -90.668 1.00 88.04 C ATOM 5829 CA CYS L 362 53.710 -12.198 -89.066 1.00 84.65 C ATOM 5830 CA LEU L 363 50.010 -13.023 -89.113 1.00 86.69 C ATOM 5831 CA PRO L 364 48.690 -13.081 -92.710 1.00 73.85 C ATOM 5832 CA PRO L 365 46.678 -9.941 -93.586 1.00 86.80 C ATOM 5833 CA PHE L 366 44.088 -12.335 -95.019 1.00 83.04 C ATOM 5834 CA PRO L 367 42.227 -14.355 -92.340 1.00 76.63 C ATOM 5835 CA ALA L 368 41.812 -17.501 -94.458 1.00 82.60 C ATOM 5836 CA ASP L 369 45.571 -17.694 -95.057 1.00 79.49 C ATOM 5837 CA VAL L 370 47.811 -20.084 -93.126 1.00 78.12 C ATOM 5838 CA PHE L 371 51.333 -19.187 -91.994 1.00 83.97 C ATOM 5839 CA MET L 372 54.435 -20.709 -90.418 1.00 81.12 C ATOM 5840 CA ILE L 373 56.044 -19.640 -87.155 1.00 81.66 C ATOM 5841 CA PRO L 374 59.339 -17.791 -87.782 1.00 83.75 C ATOM 5842 CA GLN L 375 62.472 -19.258 -86.189 1.00 79.52 C ATOM 5843 CA TYR L 376 64.108 -17.314 -83.364 1.00 82.61 C ATOM 5844 CA GLY L 377 67.697 -16.143 -83.788 1.00 82.99 C ATOM 5845 CA TYR L 378 69.723 -13.501 -81.965 1.00 83.78 C ATOM 5846 CA LEU L 379 73.079 -11.737 -82.279 1.00 85.64 C ATOM 5847 CA THR L 380 75.739 -10.534 -79.838 1.00 87.88 C ATOM 5848 CA LEU L 381 78.974 -8.538 -79.614 1.00 89.26 C ATOM 5849 CA ASN L 382 80.870 -9.533 -82.751 1.00 98.73 C ATOM 5850 CA ASN L 383 84.379 -8.636 -83.896 1.00 98.58 C ATOM 5851 CA GLY L 384 84.512 -9.514 -87.586 1.00 88.54 C ATOM 5852 CA SER L 385 83.054 -13.022 -87.652 1.00103.21 C ATOM 5853 CA GLN L 386 84.696 -13.444 -84.248 1.00 98.60 C ATOM 5854 CA ALA L 387 83.034 -12.854 -80.878 1.00 95.54 C ATOM 5855 CA VAL L 388 84.507 -11.308 -77.734 1.00 94.29 C ATOM 5856 CA GLY L 389 84.460 -12.275 -74.063 1.00 92.61 C ATOM 5857 CA ARG L 390 81.605 -9.958 -73.145 1.00 82.97 C ATOM 5858 CA SER L 391 79.307 -11.680 -75.646 1.00 88.46 C ATOM 5859 CA SER L 392 76.102 -13.319 -74.414 1.00 86.82 C ATOM 5860 CA PHE L 393 74.717 -16.782 -75.167 1.00 82.20 C ATOM 5861 CA TYR L 394 71.120 -17.342 -74.072 1.00 84.42 C ATOM 5862 CA CYS L 395 69.322 -20.660 -73.596 1.00 81.97 C ATOM 5863 CA LEU L 396 65.541 -20.521 -73.960 1.00 87.26 C ATOM 5864 CA GLU L 397 65.342 -23.871 -72.170 1.00 85.08 C ATOM 5865 CA TYR L 398 66.484 -22.074 -69.020 1.00 85.77 C ATOM 5866 CA PHE L 399 63.112 -20.320 -68.940 1.00 84.61 C ATOM 5867 CA PRO L 400 60.025 -21.666 -67.148 1.00 81.29 C ATOM 5868 CA SER L 401 57.583 -22.600 -69.914 1.00 83.90 C ATOM 5869 CA GLN L 402 54.048 -23.988 -70.027 1.00 82.56 C ATOM 5870 CA MET L 403 53.732 -27.366 -71.750 1.00 76.65 C ATOM 5871 CA LEU L 404 50.501 -27.963 -73.666 1.00 79.05 C ATOM 5872 CA ARG L 405 48.864 -31.123 -74.991 1.00 75.30 C ATOM 5873 CA THR L 406 46.112 -31.359 -77.600 1.00 72.60 C ATOM 5874 CA GLY L 407 43.489 -30.366 -75.032 1.00 80.04 C ATOM 5875 CA ASN L 408 45.373 -27.456 -73.476 1.00 70.93 C ATOM 5876 CA ASN L 409 45.658 -23.741 -74.225 1.00 74.12 C ATOM 5877 CA PHE L 410 47.565 -20.554 -73.393 1.00 74.77 C ATOM 5878 CA THR L 411 46.299 -17.058 -72.603 1.00 76.99 C ATOM 5879 CA PHE L 412 48.098 -13.775 -71.928 1.00 72.19 C ATOM 5880 CA SER L 413 47.186 -10.131 -71.317 1.00 72.80 C ATOM 5881 CA TYR L 414 49.293 -7.014 -71.878 1.00 78.75 C ATOM 5882 CA THR L 415 48.865 -3.285 -71.255 1.00 72.86 C ATOM 5883 CA PHE L 416 50.504 -0.758 -73.581 1.00 76.82 C ATOM 5884 CA GLU L 417 52.323 2.093 -71.861 1.00 81.51 C ATOM 5885 CA ASP L 418 51.256 5.721 -72.301 1.00 92.50 C ATOM 5886 CA VAL L 419 52.391 7.054 -75.686 1.00 87.28 C ATOM 5887 CA PRO L 420 51.429 10.045 -77.896 1.00 78.53 C ATOM 5888 CA PHE L 421 48.795 9.617 -80.617 1.00 85.94 C ATOM 5889 CA HIS L 422 49.985 8.994 -84.165 1.00 86.20 C ATOM 5890 CA SER L 423 49.629 11.933 -86.546 1.00 87.50 C ATOM 5891 CA SER L 424 46.718 10.936 -88.771 1.00 78.27 C ATOM 5892 CA TYR L 425 46.397 14.534 -89.915 1.00 85.08 C ATOM 5893 CA ALA L 426 47.971 16.877 -92.451 1.00 85.12 C ATOM 5894 CA HIS L 427 48.783 20.504 -91.664 1.00 85.59 C ATOM 5895 CA SER L 428 46.809 23.231 -93.435 1.00 86.65 C ATOM 5896 CA GLN L 429 49.662 25.715 -93.042 1.00 81.22 C ATOM 5897 CA SER L 430 53.393 25.734 -93.764 1.00 90.03 C ATOM 5898 CA LEU L 431 55.748 26.706 -90.932 1.00 88.88 C ATOM 5899 CA ASP L 432 57.001 29.619 -93.044 1.00 98.03 C ATOM 5900 CA ARG L 433 53.459 30.804 -93.780 1.00 93.54 C ATOM 5901 CA LEU L 434 51.637 31.559 -90.515 1.00 83.84 C ATOM 5902 CA MET L 435 51.586 35.359 -90.366 1.00 83.54 C ATOM 5903 CA ASN L 436 48.659 37.563 -91.380 1.00 82.36 C ATOM 5904 CA PRO L 437 48.812 38.424 -95.113 1.00 90.15 C ATOM 5905 CA LEU L 438 47.118 41.769 -94.419 1.00 86.19 C ATOM 5906 CA ILE L 439 49.196 43.322 -91.641 1.00 87.39 C ATOM 5907 CA ASP L 440 52.797 44.534 -91.538 1.00 91.68 C ATOM 5908 CA GLN L 441 55.221 43.869 -88.690 1.00 81.19 C ATOM 5909 CA TYR L 442 56.502 46.364 -86.127 1.00 87.41 C ATOM 5910 CA LEU L 443 59.930 44.800 -86.621 1.00 94.18 C ATOM 5911 CA TYR L 444 62.594 45.948 -89.075 1.00 97.98 C ATOM 5912 CA TYR L 445 65.521 44.298 -90.852 1.00104.07 C ATOM 5913 CA LEU L 446 68.463 45.189 -93.090 1.00104.09 C ATOM 5914 CA ASN L 447 66.759 45.742 -96.444 1.00106.61 C ATOM 5915 CA ARG L 448 69.558 46.991 -98.701 1.00110.19 C ATOM 5916 CA THR L 449 73.287 47.357 -98.067 1.00111.59 C ATOM 5917 CA GLN L 450 74.198 48.547-101.564 1.00121.84 C ATOM 5918 CA ASN L 451 72.115 51.729-101.740 1.00126.02 C ATOM 5919 CA GLN L 452 70.992 52.642-105.247 1.00141.05 C ATOM 5920 CA SER L 453 71.041 56.293-106.315 1.00147.71 C ATOM 5921 CA GLY L 454 72.862 56.478-109.640 1.00144.75 C ATOM 5922 CA SER L 455 76.400 55.997-108.363 1.00144.00 C ATOM 5923 CA ALA L 456 76.254 52.283-109.182 1.00143.67 C ATOM 5924 CA GLN L 457 77.566 51.463-105.707 1.00134.91 C ATOM 5925 CA ASN L 458 77.568 53.575-102.544 1.00127.66 C ATOM 5926 CA LYS L 459 77.441 51.271 -99.505 1.00123.72 C ATOM 5927 CA ASP L 460 75.008 52.731 -96.952 1.00123.01 C ATOM 5928 CA LEU L 461 72.594 50.862 -94.674 1.00106.73 C ATOM 5929 CA LEU L 462 68.815 50.756 -95.118 1.00101.89 C ATOM 5930 CA PHE L 463 66.087 48.912 -93.209 1.00105.22 C ATOM 5931 CA SER L 464 62.460 47.956 -93.849 1.00105.54 C ATOM 5932 CA ARG L 465 59.638 46.308 -91.898 1.00 97.88 C ATOM 5933 CA GLY L 466 57.996 43.010 -92.825 1.00 89.48 C ATOM 5934 CA SER L 467 54.984 42.972 -95.133 1.00 89.98 C ATOM 5935 CA PRO L 468 52.798 40.593 -97.182 1.00 91.19 C ATOM 5936 CA ALA L 469 54.930 41.887-100.062 1.00 90.03 C ATOM 5937 CA GLY L 470 58.001 40.086 -98.731 1.00 97.48 C ATOM 5938 CA MET L 471 57.130 37.132 -96.514 1.00 91.04 C ATOM 5939 CA SER L 472 60.423 35.282 -96.985 1.00 95.11 C ATOM 5940 CA VAL L 473 62.189 38.078 -95.101 1.00 96.31 C ATOM 5941 CA GLN L 474 59.805 38.433 -92.155 1.00 92.34 C ATOM 5942 CA PRO L 475 60.974 37.420 -88.656 1.00 93.38 C ATOM 5943 CA LYS L 476 59.537 34.007 -87.755 1.00 87.86 C ATOM 5944 CA ASN L 477 59.409 32.223 -84.400 1.00 88.26 C ATOM 5945 CA TRP L 478 60.299 28.619 -85.213 1.00 85.66 C ATOM 5946 CA LEU L 479 62.469 26.488 -87.502 1.00 84.22 C ATOM 5947 CA PRO L 480 61.819 23.380 -89.649 1.00 87.62 C ATOM 5948 CA GLY L 481 62.763 19.949 -88.318 1.00 89.96 C ATOM 5949 CA PRO L 482 66.244 18.357 -88.374 1.00 90.69 C ATOM 5950 CA CYS L 483 67.824 17.282 -91.663 1.00 96.97 C ATOM 5951 CA TYR L 484 70.227 14.624 -92.929 1.00 95.77 C ATOM 5952 CA ARG L 485 70.454 15.074 -96.697 1.00 95.89 C ATOM 5953 CA GLN L 486 70.364 12.031 -98.971 1.00 94.06 C ATOM 5954 CA GLN L 487 71.002 11.548-102.681 1.00 96.91 C ATOM 5955 CA ARG L 488 68.129 11.915-105.150 1.00 94.49 C ATOM 5956 CA VAL L 489 66.890 9.201-107.516 1.00 98.43 C ATOM 5957 CA SER L 490 64.490 9.417-110.460 1.00103.69 C ATOM 5958 CA LYS L 491 61.997 6.637-111.185 1.00100.52 C ATOM 5959 CA THR L 492 62.814 7.007-114.879 1.00107.27 C ATOM 5960 CA LYS L 493 66.200 5.338-115.355 1.00108.99 C ATOM 5961 CA THR L 494 66.686 7.436-118.494 1.00109.77 C ATOM 5962 CA ASP L 495 66.868 10.443-116.168 1.00106.48 C ATOM 5963 CA ASN L 496 69.331 8.840-113.753 1.00108.67 C ATOM 5964 CA ASN L 497 73.095 9.324-113.649 1.00105.36 C ATOM 5965 CA ASN L 498 75.190 6.325-114.710 1.00108.18 C ATOM 5966 CA SER L 499 77.312 4.013-112.519 1.00107.87 C ATOM 5967 CA ASN L 500 76.344 2.039-109.411 1.00111.79 C ATOM 5968 CA PHE L 501 76.223 4.649-106.643 1.00110.59 C ATOM 5969 CA THR L 502 73.817 2.503-104.622 1.00100.60 C ATOM 5970 CA TRP L 503 76.541 1.987-102.019 1.00105.99 C ATOM 5971 CA THR L 504 79.376 4.406-102.781 1.00107.06 C ATOM 5972 CA GLY L 505 76.817 7.200-103.075 1.00101.47 C ATOM 5973 CA ALA L 506 74.256 6.408-100.383 1.00107.54 C ATOM 5974 CA SER L 507 74.301 8.054 -96.953 1.00 92.65 C ATOM 5975 CA LYS L 508 75.455 5.888 -94.048 1.00 95.77 C ATOM 5976 CA TYR L 509 76.849 6.072 -90.514 1.00 95.86 C ATOM 5977 CA ASN L 510 80.093 4.626 -89.154 1.00 95.72 C ATOM 5978 CA LEU L 511 79.779 2.439 -86.059 1.00 90.93 C ATOM 5979 CA ASN L 512 82.957 0.834 -84.705 1.00 95.80 C ATOM 5980 CA GLY L 513 84.572 0.401 -88.112 1.00 95.29 C ATOM 5981 CA ARG L 514 81.703 -1.365 -89.857 1.00 97.76 C ATOM 5982 CA GLU L 515 79.456 1.312 -91.356 1.00 91.78 C ATOM 5983 CA SER L 516 75.773 0.722 -92.113 1.00101.22 C ATOM 5984 CA ILE L 517 73.489 2.382 -94.661 1.00 98.21 C ATOM 5985 CA ILE L 518 70.719 4.683 -93.459 1.00 87.16 C ATOM 5986 CA ASN L 519 67.163 3.597 -94.242 1.00 90.26 C ATOM 5987 CA PRO L 520 64.306 6.000 -93.511 1.00 93.74 C ATOM 5988 CA GLY L 521 66.382 8.350 -91.372 1.00 81.89 C ATOM 5989 CA THR L 522 65.446 11.859 -90.284 1.00 84.89 C ATOM 5990 CA ALA L 523 61.765 12.410 -91.050 1.00 84.74 C ATOM 5991 CA MET L 524 62.171 14.407 -94.265 1.00 89.84 C ATOM 5992 CA ALA L 525 59.822 14.996 -97.201 1.00 90.71 C ATOM 5993 CA SER L 526 60.231 12.680-100.194 1.00 95.13 C ATOM 5994 CA HIS L 527 59.678 15.049-103.114 1.00 94.46 C ATOM 5995 CA LYS L 528 58.943 18.755-103.517 1.00 98.75 C ATOM 5996 CA ASP L 529 56.352 20.605-105.597 1.00104.18 C ATOM 5997 CA ASP L 530 55.206 18.649-108.656 1.00107.48 C ATOM 5998 CA LYS L 531 58.379 16.583-109.023 1.00 95.71 C ATOM 5999 CA ASP L 532 56.598 13.499-107.677 1.00100.26 C ATOM 6000 CA LYS L 533 58.952 11.294-109.705 1.00 99.10 C ATOM 6001 CA PHE L 534 61.935 11.699-107.374 1.00 99.13 C ATOM 6002 CA PHE L 535 62.661 9.900-104.102 1.00 95.47 C ATOM 6003 CA PRO L 536 65.515 9.441-101.586 1.00 89.12 C ATOM 6004 CA MET L 537 67.918 6.597-102.387 1.00 90.42 C ATOM 6005 CA SER L 538 67.261 5.178 -98.923 1.00 88.74 C ATOM 6006 CA GLY L 539 64.846 7.532 -97.183 1.00 91.59 C ATOM 6007 CA VAL L 540 61.474 5.959 -97.958 1.00 90.75 C ATOM 6008 CA MET L 541 59.531 2.828 -97.031 1.00 98.56 C ATOM 6009 CA ILE L 542 59.364 0.260 -99.834 1.00 96.05 C ATOM 6010 CA PHE L 543 57.020 -2.728 -99.584 1.00 98.16 C ATOM 6011 CA GLY L 544 56.973 -5.899-101.683 1.00 90.85 C ATOM 6012 CA LYS L 545 54.269 -6.933-104.130 1.00 89.91 C ATOM 6013 CA GLU L 546 53.137 -10.508-103.465 1.00 87.33 C ATOM 6014 CA SER L 547 54.916 -11.959-106.504 1.00 96.30 C ATOM 6015 CA ALA L 548 57.999 -9.728-106.256 1.00 96.53 C ATOM 6016 CA GLY L 549 61.415 -11.398-106.200 1.00 93.07 C ATOM 6017 CA ALA L 550 64.168 -11.245-103.589 1.00 88.45 C ATOM 6018 CA SER L 551 67.180 -9.804-105.427 1.00100.06 C ATOM 6019 CA ASN L 552 66.219 -8.711-108.948 1.00104.56 C ATOM 6020 CA THR L 553 62.777 -7.099-109.214 1.00107.00 C ATOM 6021 CA ALA L 554 62.046 -3.807-110.978 1.00102.99 C ATOM 6022 CA LEU L 555 59.798 -0.840-110.179 1.00 97.86 C ATOM 6023 CA ASP L 556 56.652 -2.618-111.358 1.00106.18 C ATOM 6024 CA ASN L 557 57.157 -5.167-108.569 1.00100.85 C ATOM 6025 CA VAL L 558 57.585 -2.782-105.636 1.00 95.94 C ATOM 6026 CA MET L 559 55.613 -0.081-103.834 1.00 92.90 C ATOM 6027 CA ILE L 560 57.340 3.109-102.710 1.00 89.83 C ATOM 6028 CA THR L 561 55.711 5.259-100.033 1.00 90.77 C ATOM 6029 CA ASP L 562 55.418 9.008-100.590 1.00 86.37 C ATOM 6030 CA GLU L 563 56.047 11.098 -97.471 1.00 88.45 C ATOM 6031 CA GLU L 564 54.472 14.317 -98.749 1.00 93.20 C ATOM 6032 CA GLU L 565 52.144 15.707 -96.069 1.00 94.28 C ATOM 6033 CA ILE L 566 55.306 16.666 -94.173 1.00 89.91 C ATOM 6034 CA LYS L 567 56.641 19.359 -96.508 1.00 95.65 C ATOM 6035 CA ALA L 568 54.975 21.927 -94.247 1.00 86.81 C ATOM 6036 CA THR L 569 57.253 21.303 -91.257 1.00 87.22 C ATOM 6037 CA ASN L 570 60.102 19.045 -92.366 1.00 86.56 C ATOM 6038 CA PRO L 571 62.716 19.768 -95.071 1.00 87.13 C ATOM 6039 CA VAL L 572 63.249 17.776 -98.269 1.00 95.46 C ATOM 6040 CA ALA L 573 65.470 14.697 -97.931 1.00 96.21 C ATOM 6041 CA THR L 574 67.298 15.402-101.198 1.00 89.21 C ATOM 6042 CA GLU L 575 67.801 19.177-101.086 1.00 98.74 C ATOM 6043 CA ARG L 576 69.767 21.273 -98.595 1.00 97.10 C ATOM 6044 CA PHE L 577 68.616 22.431 -95.164 1.00 96.18 C ATOM 6045 CA GLY L 578 69.744 26.009 -95.731 1.00 99.91 C ATOM 6046 CA THR L 579 72.742 28.327 -95.994 1.00100.20 C ATOM 6047 CA VAL L 580 75.211 29.565 -93.373 1.00 93.82 C ATOM 6048 CA ALA L 581 77.896 32.263 -93.270 1.00 90.54 C ATOM 6049 CA VAL L 582 81.512 31.074 -93.221 1.00 88.85 C ATOM 6050 CA ASN L 583 83.462 34.313 -92.741 1.00 91.23 C ATOM 6051 CA LEU L 584 83.442 38.062 -92.081 1.00103.55 C ATOM 6052 CA GLN L 585 83.315 40.996 -94.511 1.00111.37 C ATOM 6053 CA SER L 586 86.045 43.270 -93.140 1.00125.14 C ATOM 6054 CA SER L 587 87.336 44.417 -96.539 1.00128.31 C ATOM 6055 CA SER L 588 87.067 40.736 -97.475 1.00118.26 C ATOM 6056 CA THR L 589 85.075 39.552-100.486 1.00122.27 C ATOM 6057 CA ASP L 590 81.926 38.462 -98.657 1.00115.57 C ATOM 6058 CA PRO L 591 79.836 36.519 -98.137 1.00114.10 C ATOM 6059 CA ALA L 592 80.550 32.810 -97.717 1.00104.79 C ATOM 6060 CA THR L 593 77.045 31.333 -97.568 1.00100.37 C ATOM 6061 CA GLY L 594 77.594 27.573 -97.553 1.00 96.09 C ATOM 6062 CA ASP L 595 74.970 24.872 -98.052 1.00101.24 C ATOM 6063 CA VAL L 596 73.871 22.753 -95.091 1.00101.80 C ATOM 6064 CA HIS L 597 73.445 19.014 -95.620 1.00 96.09 C ATOM 6065 CA VAL L 598 73.158 18.009 -91.963 1.00 97.62 C ATOM 6066 CA MET L 599 71.538 19.853 -89.058 1.00 99.42 C ATOM 6067 CA GLY L 600 69.746 18.475 -86.001 1.00 91.28 C ATOM 6068 CA ALA L 601 68.645 20.204 -82.793 1.00 87.39 C ATOM 6069 CA LEU L 602 68.499 23.983 -82.361 1.00 94.10 C ATOM 6070 CA PRO L 603 65.976 25.420 -79.857 1.00 80.20 C ATOM 6071 CA GLY L 604 62.791 26.258 -81.751 1.00 86.05 C ATOM 6072 CA MET L 605 62.564 23.327 -84.159 1.00 85.17 C ATOM 6073 CA VAL L 606 59.194 21.817 -85.075 1.00 87.77 C ATOM 6074 CA TRP L 607 58.663 18.678 -87.154 1.00 83.44 C ATOM 6075 CA GLN L 608 56.339 15.800 -88.024 1.00 80.87 C ATOM 6076 CA ASP L 609 57.234 12.117 -87.778 1.00 83.41 C ATOM 6077 CA ARG L 610 57.096 9.321 -90.351 1.00 80.05 C ATOM 6078 CA ASP L 611 53.588 8.138 -91.209 1.00 80.89 C ATOM 6079 CA VAL L 612 52.513 4.556 -90.551 1.00 81.27 C ATOM 6080 CA TYR L 613 51.081 2.221 -93.188 1.00 81.48 C ATOM 6081 CA LEU L 614 48.541 -0.602 -93.398 1.00 81.05 C ATOM 6082 CA GLN L 615 51.306 -3.150 -93.986 1.00 90.84 C ATOM 6083 CA GLY L 616 53.801 -1.110 -91.982 1.00 82.91 C ATOM 6084 CA PRO L 617 55.324 -1.754 -88.533 1.00 78.61 C ATOM 6085 CA ILE L 618 53.517 -0.930 -85.286 1.00 79.91 C ATOM 6086 CA TRP L 619 55.830 -0.728 -82.279 1.00 78.99 C ATOM 6087 CA ALA L 620 59.527 -1.036 -81.461 1.00 71.80 C ATOM 6088 CA LYS L 621 61.468 -1.544 -78.230 1.00 72.26 C ATOM 6089 CA ILE L 622 63.360 1.611 -77.273 1.00 79.46 C ATOM 6090 CA PRO L 623 66.976 0.564 -76.549 1.00 84.10 C ATOM 6091 CA HIS L 624 67.803 0.799 -72.840 1.00 88.22 C ATOM 6092 CA THR L 625 70.683 3.265 -72.556 1.00 91.84 C ATOM 6093 CA ASP L 626 71.683 6.417 -70.680 1.00 85.20 C ATOM 6094 CA GLY L 627 69.799 8.653 -73.089 1.00 86.16 C ATOM 6095 CA HIS L 628 67.968 9.113 -76.375 1.00 86.02 C ATOM 6096 CA PHE L 629 66.128 11.737 -78.426 1.00 82.34 C ATOM 6097 CA HIS L 630 62.486 11.742 -79.554 1.00 74.72 C ATOM 6098 CA PRO L 631 62.537 7.905 -79.359 1.00 75.43 C ATOM 6099 CA SER L 632 60.162 7.653 -82.325 1.00 77.24 C ATOM 6100 CA PRO L 633 60.960 4.473 -84.304 1.00 82.53 C ATOM 6101 CA LEU L 634 62.541 5.732 -87.534 1.00 87.51 C ATOM 6102 CA MET L 635 60.631 3.057 -89.441 1.00 78.34 C ATOM 6103 CA GLY L 636 57.487 4.639 -88.016 1.00 83.34 C ATOM 6104 CA GLY L 637 55.027 3.576 -85.334 1.00 76.28 C ATOM 6105 CA PHE L 638 55.383 3.780 -81.558 1.00 83.27 C ATOM 6106 CA GLY L 639 58.434 3.643 -79.298 1.00 74.71 C ATOM 6107 CA LEU L 640 57.830 1.491 -76.234 1.00 77.07 C ATOM 6108 CA LYS L 641 60.180 1.085 -73.278 1.00 83.72 C ATOM 6109 CA HIS L 642 58.131 -2.003 -72.470 1.00 82.27 C ATOM 6110 CA PRO L 643 56.590 -3.265 -75.746 1.00 83.94 C ATOM 6111 CA PRO L 644 54.491 -6.437 -76.208 1.00 78.80 C ATOM 6112 CA PRO L 645 56.849 -9.185 -74.964 1.00 83.82 C ATOM 6113 CA GLN L 646 58.142 -11.932 -77.244 1.00 76.70 C ATOM 6114 CA ILE L 647 56.001 -15.069 -77.312 1.00 76.86 C ATOM 6115 CA LEU L 648 58.192 -18.116 -77.930 1.00 75.11 C ATOM 6116 CA ILE L 649 56.916 -21.557 -78.931 1.00 75.57 C ATOM 6117 CA LYS L 650 58.667 -24.911 -79.378 1.00 78.32 C ATOM 6118 CA ASN L 651 57.805 -28.536 -80.122 1.00 80.17 C ATOM 6119 CA THR L 652 58.862 -30.894 -77.336 1.00 78.84 C ATOM 6120 CA PRO L 653 61.376 -33.458 -78.666 1.00 81.42 C ATOM 6121 CA VAL L 654 60.199 -37.074 -78.581 1.00 86.08 C ATOM 6122 CA PRO L 655 63.180 -39.486 -78.606 1.00 95.64 C ATOM 6123 CA ALA L 656 62.847 -42.581 -80.795 1.00 86.61 C ATOM 6124 CA ASN L 657 63.502 -46.122 -79.565 1.00 94.27 C ATOM 6125 CA PRO L 658 66.708 -46.132 -77.454 1.00 89.35 C ATOM 6126 CA PRO L 659 69.247 -49.016 -77.321 1.00 92.00 C ATOM 6127 CA ALA L 660 69.137 -51.958 -74.903 1.00 84.26 C ATOM 6128 CA GLU L 661 72.212 -50.882 -72.943 1.00 87.90 C ATOM 6129 CA PHE L 662 73.314 -47.526 -71.512 1.00 89.95 C ATOM 6130 CA SER L 663 75.251 -44.965 -73.556 1.00 96.76 C ATOM 6131 CA ALA L 664 76.281 -41.624 -72.044 1.00 89.98 C ATOM 6132 CA THR L 665 76.590 -40.233 -75.573 1.00 87.95 C ATOM 6133 CA LYS L 666 74.357 -37.312 -76.551 1.00 93.58 C ATOM 6134 CA PHE L 667 71.004 -38.663 -77.733 1.00 89.55 C ATOM 6135 CA ALA L 668 70.210 -37.907 -81.377 1.00 92.45 C ATOM 6136 CA SER L 669 67.453 -40.315 -82.431 1.00 93.02 C ATOM 6137 CA PHE L 670 64.261 -38.240 -82.359 1.00 90.12 C ATOM 6138 CA ILE L 671 60.804 -38.827 -83.822 1.00 85.31 C ATOM 6139 CA THR L 672 60.142 -36.188 -86.476 1.00 94.69 C ATOM 6140 CA GLN L 673 56.879 -34.337 -85.871 1.00 92.47 C ATOM 6141 CA TYR L 674 55.240 -30.923 -86.210 1.00 89.75 C ATOM 6142 CA SER L 675 52.302 -29.003 -84.739 1.00 86.22 C ATOM 6143 CA THR L 676 49.465 -26.733 -85.837 1.00 85.26 C ATOM 6144 CA GLY L 677 46.741 -24.654 -84.212 1.00 75.37 C ATOM 6145 CA GLN L 678 44.907 -21.342 -84.092 1.00 75.86 C ATOM 6146 CA VAL L 679 45.844 -18.095 -82.369 1.00 75.64 C ATOM 6147 CA SER L 680 43.763 -15.099 -81.314 1.00 74.63 C ATOM 6148 CA VAL L 681 44.911 -11.516 -80.795 1.00 79.15 C ATOM 6149 CA GLU L 682 42.694 -8.772 -79.382 1.00 79.92 C ATOM 6150 CA ILE L 683 43.796 -5.139 -79.289 1.00 86.40 C ATOM 6151 CA GLU L 684 41.904 -2.101 -78.025 1.00 84.81 C ATOM 6152 CA TRP L 685 42.811 1.107 -79.848 1.00 77.86 C ATOM 6153 CA GLU L 686 42.088 4.542 -78.403 1.00 80.08 C ATOM 6154 CA LEU L 687 41.002 7.015 -81.069 1.00 80.03 C ATOM 6155 CA GLN L 688 41.073 10.811 -81.178 1.00 83.09 C ATOM 6156 CA LYS L 689 38.089 12.354 -82.962 1.00 89.28 C ATOM 6157 CA GLU L 690 38.705 15.417 -85.139 1.00 92.60 C ATOM 6158 CA ASN L 691 37.463 18.897 -84.250 1.00 94.42 C ATOM 6159 CA SER L 692 37.849 21.168 -87.273 1.00 90.72 C ATOM 6160 CA LYS L 693 35.643 24.061 -88.369 1.00 84.92 C ATOM 6161 CA ARG L 694 37.085 23.697 -91.865 1.00 81.60 C ATOM 6162 CA TRP L 695 34.368 24.721 -94.318 1.00 78.66 C ATOM 6163 CA ASN L 696 35.540 23.066 -97.544 1.00 78.73 C ATOM 6164 CA PRO L 697 35.529 19.257 -97.958 1.00 79.55 C ATOM 6165 CA GLU L 698 38.481 17.077 -96.932 1.00 85.73 C ATOM 6166 CA VAL L 699 40.714 14.678 -98.852 1.00 75.02 C ATOM 6167 CA GLN L 700 39.569 11.082 -98.363 1.00 81.81 C ATOM 6168 CA TYR L 701 41.026 7.752 -99.431 1.00 82.51 C ATOM 6169 CA THR L 702 38.581 6.130-101.838 1.00 82.55 C ATOM 6170 CA SER L 703 38.343 3.327-104.388 1.00 87.80 C ATOM 6171 CA ASN L 704 38.201 3.976-108.127 1.00 98.48 C ATOM 6172 CA TYR L 705 34.456 3.891-108.784 1.00 91.72 C ATOM 6173 CA ALA L 706 35.348 3.246-112.425 1.00 95.01 C ATOM 6174 CA LYS L 707 34.820 -0.149-114.060 1.00 92.84 C ATOM 6175 CA SER L 708 37.598 -2.677-113.415 1.00 94.70 C ATOM 6176 CA ALA L 709 38.372 -6.372-113.902 1.00 98.62 C ATOM 6177 CA ASN L 710 39.950 -6.698-110.456 1.00 95.07 C ATOM 6178 CA VAL L 711 38.579 -5.420-107.150 1.00100.36 C ATOM 6179 CA ASP L 712 41.225 -3.847-104.914 1.00 89.83 C ATOM 6180 CA PHE L 713 42.353 -5.920-101.924 1.00 92.35 C ATOM 6181 CA THR L 714 40.708 -9.190-102.958 1.00 91.29 C ATOM 6182 CA VAL L 715 41.664 -12.504-104.551 1.00 95.56 C ATOM 6183 CA ASP L 716 42.304 -13.513-108.156 1.00 92.69 C ATOM 6184 CA ASN L 717 40.932 -16.504-110.061 1.00 98.76 C ATOM 6185 CA ASN L 718 43.811 -18.562-108.660 1.00100.34 C ATOM 6186 CA GLY L 719 42.900 -17.487-105.134 1.00 97.34 C ATOM 6187 CA LEU L 720 45.587 -15.118-103.894 1.00 88.96 C ATOM 6188 CA TYR L 721 45.210 -12.033-101.701 1.00 88.26 C ATOM 6189 CA THR L 722 47.034 -8.985-103.064 1.00 86.86 C ATOM 6190 CA GLU L 723 47.396 -5.500-101.592 1.00 88.29 C ATOM 6191 CA PRO L 724 47.205 -2.967-104.475 1.00 79.31 C ATOM 6192 CA ARG L 725 49.267 -0.287-102.711 1.00 87.13 C ATOM 6193 CA PRO L 726 50.423 1.027 -99.305 1.00 93.91 C ATOM 6194 CA ILE L 727 48.130 3.425 -97.437 1.00 92.91 C ATOM 6195 CA GLY L 728 49.142 6.330 -95.213 1.00 85.22 C ATOM 6196 CA THR L 729 46.996 7.855 -92.475 1.00 84.99 C ATOM 6197 CA ARG L 730 47.225 11.580 -93.202 1.00 86.97 C ATOM 6198 CA TYR L 731 44.141 12.766 -95.084 1.00 80.20 C ATOM 6199 CA LEU L 732 42.257 15.004 -92.647 1.00 84.92 C ATOM 6200 CA THR L 733 43.504 18.536 -92.001 1.00 88.07 C ATOM 6201 CA ARG L 734 44.308 20.714 -88.992 1.00 81.75 C ATOM 6202 CA PRO L 735 45.624 24.281 -88.573 1.00 79.01 C ATOM 6203 CA LEU L 736 49.334 24.390 -87.711 1.00 87.41 C TER 6204 LEU L 736 ATOM 6205 CA VAL M 221 -19.025 -50.125 76.378 1.00 90.95 C ATOM 6206 CA GLY M 222 -16.158 -48.514 78.273 1.00 79.11 C ATOM 6207 CA ASN M 223 -16.919 -44.982 77.137 1.00 75.40 C ATOM 6208 CA ALA M 224 -19.210 -42.448 78.818 1.00 77.67 C ATOM 6209 CA SER M 225 -22.444 -41.842 76.919 1.00 71.59 C ATOM 6210 CA GLY M 226 -22.880 -38.316 78.275 1.00 76.17 C ATOM 6211 CA ASN M 227 -21.855 -35.725 80.857 1.00 82.70 C ATOM 6212 CA TRP M 228 -23.507 -34.215 83.932 1.00 81.27 C ATOM 6213 CA HIS M 229 -25.177 -31.064 82.604 1.00 85.65 C ATOM 6214 CA CYS M 230 -26.939 -29.243 85.442 1.00 84.76 C ATOM 6215 CA ASP M 231 -26.937 -25.463 85.873 1.00 77.84 C ATOM 6216 CA SER M 232 -28.824 -22.204 85.309 1.00 80.17 C ATOM 6217 CA THR M 233 -28.060 -19.232 83.065 1.00 83.75 C ATOM 6218 CA TRP M 234 -29.631 -15.780 83.292 1.00 85.68 C ATOM 6219 CA LEU M 235 -29.758 -13.855 80.012 1.00 86.05 C ATOM 6220 CA GLY M 236 -31.664 -10.574 80.188 1.00 87.34 C ATOM 6221 CA ASP M 237 -35.159 -11.529 79.047 1.00 84.89 C ATOM 6222 CA ARG M 238 -34.510 -15.276 79.098 1.00 81.30 C ATOM 6223 CA VAL M 239 -33.356 -17.970 81.519 1.00 79.97 C ATOM 6224 CA ILE M 240 -32.128 -21.494 80.800 1.00 79.16 C ATOM 6225 CA THR M 241 -32.411 -24.280 83.371 1.00 78.24 C ATOM 6226 CA THR M 242 -30.736 -27.667 82.963 1.00 82.66 C ATOM 6227 CA SER M 243 -31.301 -30.534 85.402 1.00 80.41 C ATOM 6228 CA THR M 244 -29.731 -33.986 85.653 1.00 79.57 C ATOM 6229 CA ARG M 245 -30.795 -36.856 87.911 1.00 80.41 C ATOM 6230 CA THR M 246 -29.905 -40.523 88.371 1.00 77.87 C ATOM 6231 CA TRP M 247 -32.818 -42.876 87.730 1.00 74.09 C ATOM 6232 CA ALA M 248 -33.574 -46.551 88.354 1.00 82.14 C ATOM 6233 CA LEU M 249 -36.070 -48.765 86.520 1.00 82.72 C ATOM 6234 CA PRO M 250 -37.218 -52.229 87.694 1.00 92.68 C ATOM 6235 CA THR M 251 -39.221 -54.750 85.662 1.00 82.99 C ATOM 6236 CA TYR M 252 -42.950 -54.092 86.072 1.00 78.52 C ATOM 6237 CA ASN M 253 -45.745 -56.675 86.036 1.00 86.20 C ATOM 6238 CA ASN M 254 -43.136 -59.254 85.037 1.00 81.98 C ATOM 6239 CA HIS M 255 -43.249 -58.130 81.398 1.00 86.82 C ATOM 6240 CA LEU M 256 -47.048 -58.381 81.395 1.00 82.63 C ATOM 6241 CA TYR M 257 -50.104 -56.247 80.688 1.00 87.05 C ATOM 6242 CA LYS M 258 -52.866 -56.654 83.268 1.00 92.41 C ATOM 6243 CA GLN M 259 -56.553 -55.752 83.380 1.00 90.21 C ATOM 6244 CA ILE M 260 -57.415 -53.723 86.477 1.00 89.19 C ATOM 6245 CA SER M 261 -60.697 -52.502 87.957 1.00100.65 C ATOM 6246 CA SER M 262 -62.619 -51.771 91.153 1.00 99.46 C ATOM 6247 CA ALA M 263 -64.331 -55.147 90.838 1.00 99.59 C ATOM 6248 CA SER M 264 -64.563 -57.007 94.149 1.00107.16 C ATOM 6249 CA THR M 265 -63.271 -54.198 96.367 1.00108.18 C ATOM 6250 CA GLY M 266 -64.495 -51.463 98.700 1.00106.39 C ATOM 6251 CA ALA M 267 -66.972 -50.789 95.893 1.00104.53 C ATOM 6252 CA SER M 268 -68.513 -47.312 96.126 1.00 99.24 C ATOM 6253 CA ASN M 269 -70.219 -46.311 92.877 1.00107.79 C ATOM 6254 CA ASP M 270 -68.191 -43.094 92.987 1.00 98.24 C ATOM 6255 CA ASN M 271 -64.783 -44.784 92.958 1.00 95.11 C ATOM 6256 CA HIS M 272 -65.221 -47.440 90.268 1.00 98.12 C ATOM 6257 CA TYR M 273 -62.558 -47.657 87.562 1.00100.02 C ATOM 6258 CA PHE M 274 -61.464 -49.805 84.624 1.00 91.40 C ATOM 6259 CA GLY M 275 -58.049 -49.722 82.970 1.00 87.95 C ATOM 6260 CA TYR M 276 -54.822 -51.623 82.371 1.00 79.76 C ATOM 6261 CA SER M 277 -51.323 -51.934 83.832 1.00 84.85 C ATOM 6262 CA THR M 278 -48.334 -51.771 81.484 1.00 83.05 C ATOM 6263 CA PRO M 279 -44.785 -53.098 82.055 1.00 83.33 C ATOM 6264 CA TRP M 280 -43.609 -49.639 80.988 1.00 80.20 C ATOM 6265 CA GLY M 281 -42.216 -46.756 83.020 1.00 82.03 C ATOM 6266 CA TYR M 282 -42.267 -43.042 82.229 1.00 84.15 C ATOM 6267 CA PHE M 283 -40.209 -39.897 82.804 1.00 77.44 C ATOM 6268 CA ASP M 284 -41.995 -36.925 84.360 1.00 82.32 C ATOM 6269 CA PHE M 285 -40.803 -33.471 85.392 1.00 84.79 C ATOM 6270 CA ASN M 286 -44.095 -31.583 85.550 1.00 83.90 C ATOM 6271 CA ARG M 287 -42.958 -30.040 88.840 1.00 79.44 C ATOM 6272 CA PHE M 288 -41.273 -26.631 88.940 1.00 80.27 C ATOM 6273 CA HIS M 289 -38.684 -27.583 91.555 1.00 80.59 C ATOM 6274 CA CYS M 290 -37.405 -30.117 89.019 1.00 86.26 C ATOM 6275 CA HIS M 291 -35.810 -27.244 87.111 1.00 79.72 C ATOM 6276 CA PHE M 292 -35.561 -24.062 89.177 1.00 81.30 C ATOM 6277 CA SER M 293 -33.544 -23.936 92.385 1.00 82.47 C ATOM 6278 CA PRO M 294 -34.877 -22.148 95.491 1.00 80.58 C ATOM 6279 CA ARG M 295 -32.526 -19.234 94.778 1.00 79.90 C ATOM 6280 CA ASP M 296 -33.439 -19.229 91.085 1.00 82.66 C ATOM 6281 CA TRP M 297 -37.124 -19.381 91.994 1.00 81.07 C ATOM 6282 CA GLN M 298 -36.470 -16.307 94.136 1.00 83.22 C ATOM 6283 CA ARG M 299 -34.722 -14.323 91.396 1.00 78.78 C ATOM 6284 CA LEU M 300 -37.613 -15.071 89.055 1.00 77.87 C ATOM 6285 CA ILE M 301 -40.214 -13.943 91.591 1.00 84.54 C ATOM 6286 CA ASN M 302 -38.728 -10.706 92.916 1.00 83.16 C ATOM 6287 CA ASN M 303 -37.871 -9.322 89.474 1.00 86.09 C ATOM 6288 CA ASN M 304 -40.347 -10.581 86.863 1.00 73.73 C ATOM 6289 CA TRP M 305 -43.992 -9.771 86.130 1.00 83.85 C ATOM 6290 CA GLY M 306 -44.325 -13.029 84.209 1.00 81.27 C ATOM 6291 CA PHE M 307 -42.675 -15.993 82.509 1.00 78.60 C ATOM 6292 CA ARG M 308 -43.341 -18.899 80.148 1.00 73.68 C ATOM 6293 CA PRO M 309 -41.822 -22.104 78.720 1.00 75.86 C ATOM 6294 CA LYS M 310 -40.144 -21.951 75.300 1.00 76.04 C ATOM 6295 CA ARG M 311 -37.882 -24.814 74.221 1.00 78.85 C ATOM 6296 CA LEU M 312 -37.105 -28.271 75.590 1.00 76.47 C ATOM 6297 CA ASN M 313 -34.130 -30.615 75.309 1.00 77.24 C ATOM 6298 CA PHE M 314 -34.325 -34.143 76.714 1.00 72.99 C ATOM 6299 CA LYS M 315 -31.293 -36.417 77.067 1.00 76.29 C ATOM 6300 CA LEU M 316 -31.013 -40.058 78.125 1.00 71.11 C ATOM 6301 CA PHE M 317 -27.525 -41.485 78.611 1.00 74.08 C ATOM 6302 CA ASN M 318 -25.188 -43.788 80.544 1.00 72.19 C ATOM 6303 CA ILE M 319 -27.504 -46.785 80.310 1.00 74.25 C ATOM 6304 CA GLN M 320 -26.587 -49.375 82.935 1.00 80.72 C ATOM 6305 CA VAL M 321 -28.534 -52.635 82.750 1.00 86.90 C ATOM 6306 CA LYS M 322 -27.897 -54.739 85.853 1.00 95.04 C ATOM 6307 CA GLU M 323 -28.762 -58.428 86.187 1.00 99.46 C ATOM 6308 CA VAL M 324 -29.692 -59.844 89.595 1.00107.56 C ATOM 6309 CA THR M 325 -29.850 -63.378 91.008 1.00112.28 C ATOM 6310 CA THR M 326 -30.502 -64.749 94.497 1.00125.43 C ATOM 6311 CA ASN M 327 -29.987 -68.099 96.234 1.00136.21 C ATOM 6312 CA ASP M 328 -30.021 -69.355 99.829 1.00142.37 C ATOM 6313 CA GLY M 329 -29.825 -65.809 101.174 1.00132.55 C ATOM 6314 CA VAL M 330 -26.999 -64.940 98.801 1.00132.40 C ATOM 6315 CA THR M 331 -27.899 -62.018 96.539 1.00118.57 C ATOM 6316 CA THR M 332 -25.398 -61.064 93.837 1.00107.28 C ATOM 6317 CA ILE M 333 -25.825 -58.429 91.125 1.00 99.58 C ATOM 6318 CA ALA M 334 -24.006 -58.526 87.786 1.00100.77 C ATOM 6319 CA ASN M 335 -23.753 -56.612 84.507 1.00 93.38 C ATOM 6320 CA ASN M 336 -25.704 -57.796 81.477 1.00 88.30 C ATOM 6321 CA LEU M 337 -23.622 -55.928 78.902 1.00 79.12 C ATOM 6322 CA THR M 338 -25.558 -57.435 75.997 1.00 72.10 C ATOM 6323 CA SER M 339 -28.912 -56.104 77.208 1.00 81.44 C ATOM 6324 CA THR M 340 -31.180 -53.348 75.903 1.00 77.77 C ATOM 6325 CA VAL M 341 -33.763 -50.928 77.270 1.00 79.89 C ATOM 6326 CA GLN M 342 -36.522 -49.612 75.010 1.00 84.74 C ATOM 6327 CA VAL M 343 -37.526 -45.946 74.813 1.00 76.48 C ATOM 6328 CA PHE M 344 -39.981 -43.937 72.728 1.00 75.72 C ATOM 6329 CA SER M 345 -41.869 -40.640 72.794 1.00 83.49 C ATOM 6330 CA ASP M 346 -45.621 -40.386 72.245 1.00 88.15 C ATOM 6331 CA SER M 347 -45.187 -37.255 70.137 1.00 83.87 C ATOM 6332 CA GLU M 348 -48.557 -37.817 68.467 1.00 83.35 C ATOM 6333 CA TYR M 349 -50.522 -37.997 71.715 1.00 81.55 C ATOM 6334 CA GLN M 350 -51.947 -41.370 70.707 1.00 84.14 C ATOM 6335 CA LEU M 351 -51.573 -42.760 74.229 1.00 80.76 C ATOM 6336 CA PRO M 352 -53.549 -41.673 77.329 1.00 73.23 C ATOM 6337 CA TYR M 353 -51.857 -38.596 78.815 1.00 78.77 C ATOM 6338 CA VAL M 354 -51.330 -39.048 82.557 1.00 80.80 C ATOM 6339 CA LEU M 355 -49.105 -36.059 83.346 1.00 85.18 C ATOM 6340 CA GLY M 356 -52.044 -33.721 83.900 1.00 89.05 C ATOM 6341 CA SER M 357 -52.697 -35.410 87.236 1.00 84.43 C ATOM 6342 CA ALA M 358 -50.278 -34.227 89.926 1.00 87.36 C ATOM 6343 CA HIS M 359 -48.656 -37.612 90.553 1.00 83.64 C ATOM 6344 CA GLN M 360 -45.385 -38.497 92.264 1.00 92.05 C ATOM 6345 CA GLY M 361 -42.234 -39.957 90.732 1.00 91.22 C ATOM 6346 CA CYS M 362 -40.908 -36.790 89.129 1.00 85.76 C ATOM 6347 CA LEU M 363 -37.275 -35.701 89.181 1.00 83.76 C ATOM 6348 CA PRO M 364 -36.107 -35.103 92.781 1.00 73.74 C ATOM 6349 CA PRO M 365 -35.892 -31.381 93.658 1.00 84.53 C ATOM 6350 CA PHE M 366 -32.464 -32.202 95.095 1.00 85.41 C ATOM 6351 CA PRO M 367 -29.841 -33.048 92.421 1.00 78.21 C ATOM 6352 CA ALA M 368 -27.946 -35.590 94.543 1.00 80.68 C ATOM 6353 CA ASP M 369 -31.135 -37.597 95.136 1.00 80.51 C ATOM 6354 CA VAL M 370 -31.910 -40.780 93.203 1.00 74.84 C ATOM 6355 CA PHE M 371 -35.419 -41.721 92.062 1.00 82.17 C ATOM 6356 CA MET M 372 -37.372 -44.570 90.482 1.00 76.14 C ATOM 6357 CA ILE M 373 -39.298 -44.422 87.217 1.00 79.08 C ATOM 6358 CA PRO M 374 -43.078 -44.422 87.838 1.00 82.55 C ATOM 6359 CA GLN M 375 -45.086 -47.235 86.240 1.00 82.07 C ATOM 6360 CA TYR M 376 -47.463 -46.341 83.409 1.00 80.73 C ATOM 6361 CA GLY M 377 -51.162 -47.076 83.829 1.00 80.51 C ATOM 6362 CA TYR M 378 -54.219 -45.766 81.995 1.00 82.62 C ATOM 6363 CA LEU M 379 -58.009 -45.868 82.300 1.00 85.18 C ATOM 6364 CA THR M 380 -60.910 -46.121 79.852 1.00 84.15 C ATOM 6365 CA LEU M 381 -64.706 -45.970 79.617 1.00 88.04 C ATOM 6366 CA ASN M 382 -65.885 -47.768 82.754 1.00 97.99 C ATOM 6367 CA ASN M 383 -69.387 -48.700 83.890 1.00101.53 C ATOM 6368 CA GLY M 384 -69.086 -49.532 87.582 1.00 91.07 C ATOM 6369 CA SER M 385 -66.096 -51.875 87.656 1.00103.10 C ATOM 6370 CA GLN M 386 -67.312 -53.044 84.249 1.00 96.16 C ATOM 6371 CA ALA M 387 -66.143 -51.714 80.880 1.00 95.37 C ATOM 6372 CA VAL M 388 -68.179 -51.086 77.734 1.00 92.77 C ATOM 6373 CA GLY M 389 -67.654 -51.907 74.062 1.00 91.57 C ATOM 6374 CA ARG M 390 -66.297 -48.485 73.149 1.00 85.51 C ATOM 6375 CA SER M 391 -63.454 -48.867 75.652 1.00 91.15 C ATOM 6376 CA SER M 392 -59.856 -48.735 74.425 1.00 80.22 C ATOM 6377 CA PHE M 393 -56.953 -51.068 75.187 1.00 80.67 C ATOM 6378 CA TYR M 394 -53.541 -49.797 74.098 1.00 83.33 C ATOM 6379 CA CYS M 395 -50.346 -51.810 73.630 1.00 82.44 C ATOM 6380 CA LEU M 396 -47.119 -49.841 74.007 1.00 82.95 C ATOM 6381 CA GLU M 397 -45.303 -52.663 72.218 1.00 86.03 C ATOM 6382 CA TYR M 398 -47.173 -51.654 69.065 1.00 84.51 C ATOM 6383 CA PHE M 399 -45.089 -48.473 68.990 1.00 83.25 C ATOM 6384 CA PRO M 400 -41.734 -48.136 67.208 1.00 82.12 C ATOM 6385 CA SER M 401 -39.152 -47.757 69.979 1.00 82.93 C ATOM 6386 CA GLN M 402 -35.388 -47.236 70.098 1.00 82.13 C ATOM 6387 CA MET M 403 -33.464 -50.029 71.826 1.00 77.42 C ATOM 6388 CA LEU M 404 -30.356 -48.967 73.745 1.00 81.45 C ATOM 6389 CA ARG M 405 -27.385 -50.921 75.080 1.00 70.78 C ATOM 6390 CA THR M 406 -24.879 -49.776 77.700 1.00 73.70 C ATOM 6391 CA GLY M 407 -23.071 -47.628 75.130 1.00 76.48 C ATOM 6392 CA ASN M 408 -26.139 -46.017 73.570 1.00 68.51 C ATOM 6393 CA ASN M 409 -28.205 -42.912 74.312 1.00 73.33 C ATOM 6394 CA PHE M 410 -31.425 -41.068 73.470 1.00 71.93 C ATOM 6395 CA THR M 411 -32.030 -37.399 72.684 1.00 73.29 C ATOM 6396 CA PHE M 412 -35.207 -35.417 72.003 1.00 69.46 C ATOM 6397 CA SER M 413 -36.195 -31.791 71.391 1.00 71.24 C ATOM 6398 CA TYR M 414 -39.560 -30.105 71.938 1.00 72.58 C ATOM 6399 CA THR M 415 -41.006 -26.644 71.312 1.00 71.26 C ATOM 6400 CA PHE M 416 -43.672 -25.239 73.632 1.00 79.55 C ATOM 6401 CA GLU M 417 -46.656 -23.647 71.906 1.00 83.59 C ATOM 6402 CA ASP M 418 -47.502 -19.962 72.346 1.00 91.73 C ATOM 6403 CA VAL M 419 -49.153 -19.355 75.727 1.00 83.50 C ATOM 6404 CA PRO M 420 -49.781 -16.278 77.938 1.00 81.00 C ATOM 6405 CA PHE M 421 -47.278 -15.366 80.663 1.00 80.01 C ATOM 6406 CA HIS M 422 -48.021 -16.488 84.209 1.00 82.89 C ATOM 6407 CA SER M 423 -49.154 -13.751 86.590 1.00 85.41 C ATOM 6408 CA SER M 424 -46.135 -13.197 88.824 1.00 80.59 C ATOM 6409 CA TYR M 425 -47.618 -9.900 89.962 1.00 79.92 C ATOM 6410 CA ALA M 426 -50.142 -8.629 92.494 1.00 81.10 C ATOM 6411 CA HIS M 427 -52.624 -5.862 91.697 1.00 84.36 C ATOM 6412 CA SER M 428 -52.241 -2.521 93.470 1.00 87.73 C ATOM 6413 CA GLN M 429 -55.943 -1.750 93.067 1.00 79.03 C ATOM 6414 CA SER M 430 -59.214 -3.557 93.783 1.00 87.73 C ATOM 6415 CA LEU M 431 -61.734 -3.859 90.946 1.00 85.05 C ATOM 6416 CA ASP M 432 -64.255 -1.935 93.051 1.00 88.36 C ATOM 6417 CA ARG M 433 -61.750 0.828 93.794 1.00 88.39 C ATOM 6418 CA LEU M 434 -60.520 2.379 90.534 1.00 79.02 C ATOM 6419 CA MET M 435 -62.338 5.721 90.381 1.00 82.68 C ATOM 6420 CA ASN M 436 -60.867 9.075 91.396 1.00 79.97 C ATOM 6421 CA PRO M 437 -61.430 9.747 95.128 1.00 88.32 C ATOM 6422 CA LEU M 438 -61.591 13.494 94.436 1.00 90.92 C ATOM 6423 CA ILE M 439 -64.155 13.834 91.651 1.00 86.30 C ATOM 6424 CA ASP M 440 -67.889 13.129 91.538 1.00 90.23 C ATOM 6425 CA GLN M 441 -69.672 11.362 88.688 1.00 84.81 C ATOM 6426 CA TYR M 442 -72.001 12.912 86.119 1.00 84.32 C ATOM 6427 CA LEU M 443 -74.222 9.869 86.608 1.00 89.34 C ATOM 6428 CA TYR M 444 -77.118 9.563 89.054 1.00 96.93 C ATOM 6429 CA TYR M 445 -78.866 6.690 90.826 1.00104.11 C ATOM 6430 CA LEU M 446 -81.873 6.031 93.059 1.00103.36 C ATOM 6431 CA ASN M 447 -80.665 7.348 96.417 1.00104.61 C ATOM 6432 CA ARG M 448 -83.721 7.062 98.665 1.00106.01 C ATOM 6433 CA THR M 449 -87.151 5.558 98.023 1.00112.10 C ATOM 6434 CA GLN M 450 -88.537 6.149 101.517 1.00123.39 C ATOM 6435 CA ASN M 451 -88.278 9.944 101.694 1.00126.64 C ATOM 6436 CA GLN M 452 -87.760 11.277 105.209 1.00140.47 C ATOM 6437 CA SER M 453 -89.596 14.439 106.262 1.00144.16 C ATOM 6438 CA GLY M 454 -91.306 13.708 109.570 1.00142.68 C ATOM 6439 CA SER M 455 -94.127 11.565 108.301 1.00144.89 C ATOM 6440 CA ALA M 456 -92.174 8.405 109.127 1.00145.04 C ATOM 6441 CA GLN M 457 -92.912 7.043 105.650 1.00135.67 C ATOM 6442 CA ASN M 458 -93.943 8.883 102.484 1.00129.17 C ATOM 6443 CA LYS M 459 -92.694 6.937 99.449 1.00123.69 C ATOM 6444 CA ASP M 460 -91.281 9.400 96.900 1.00123.60 C ATOM 6445 CA LEU M 461 -88.257 8.951 94.627 1.00105.16 C ATOM 6446 CA LEU M 462 -84.910 10.709 95.080 1.00106.38 C ATOM 6447 CA PHE M 463 -81.622 10.438 93.179 1.00100.79 C ATOM 6448 CA SER M 464 -77.996 11.386 93.828 1.00100.96 C ATOM 6449 CA ARG M 465 -74.724 11.325 91.882 1.00102.69 C ATOM 6450 CA GLY M 466 -71.679 9.255 92.816 1.00 89.54 C ATOM 6451 CA SER M 467 -69.040 10.694 95.134 1.00 91.29 C ATOM 6452 CA PRO M 468 -65.972 9.693 97.192 1.00 88.69 C ATOM 6453 CA ALA M 469 -68.469 9.773 100.066 1.00 90.12 C ATOM 6454 CA GLY M 470 -70.259 6.699 98.731 1.00 93.96 C ATOM 6455 CA MET M 471 -68.053 4.550 96.516 1.00 96.28 C ATOM 6456 CA SER M 472 -70.018 1.325 96.983 1.00 95.57 C ATOM 6457 CA VAL M 473 -72.924 2.901 95.094 1.00 95.49 C ATOM 6458 CA GLN M 474 -71.012 4.375 92.147 1.00 90.05 C ATOM 6459 CA PRO M 475 -71.527 2.924 88.644 1.00 89.00 C ATOM 6460 CA LYS M 476 -68.604 0.651 87.754 1.00 88.32 C ATOM 6461 CA ASN M 477 -67.615 -0.839 84.399 1.00 88.22 C ATOM 6462 CA TRP M 478 -66.626 -4.421 85.217 1.00 84.89 C ATOM 6463 CA LEU M 479 -67.483 -7.347 87.500 1.00 89.66 C ATOM 6464 CA PRO M 480 -65.395 -9.730 89.656 1.00 84.41 C ATOM 6465 CA GLY M 481 -64.539 -13.187 88.324 1.00 90.34 C ATOM 6466 CA PRO M 482 -66.790 -16.283 88.374 1.00 92.34 C ATOM 6467 CA CYS M 483 -67.648 -17.994 91.661 1.00 99.35 C ATOM 6468 CA TYR M 484 -68.448 -21.487 92.928 1.00 96.90 C ATOM 6469 CA ARG M 485 -68.877 -21.206 96.693 1.00 93.58 C ATOM 6470 CA GLN M 486 -67.314 -23.808 98.970 1.00 94.14 C ATOM 6471 CA GLN M 487 -67.639 -24.543 102.682 1.00 97.64 C ATOM 6472 CA ARG M 488 -65.320 -22.821 105.156 1.00 93.75 C ATOM 6473 CA VAL M 489 -62.917 -24.585 107.526 1.00 95.31 C ATOM 6474 CA SER M 490 -60.937 -23.219 110.475 1.00 97.47 C ATOM 6475 CA LYS M 491 -57.404 -24.421 111.208 1.00102.45 C ATOM 6476 CA THR M 492 -58.308 -24.499 114.900 1.00107.80 C ATOM 6477 CA LYS M 493 -60.444 -27.613 115.373 1.00110.75 C ATOM 6478 CA THR M 494 -61.901 -26.023 118.508 1.00110.71 C ATOM 6479 CA ASP M 495 -63.524 -23.491 116.176 1.00107.31 C ATOM 6480 CA ASN M 496 -64.881 -26.096 113.761 1.00106.42 C ATOM 6481 CA ASN M 497 -68.401 -27.513 113.647 1.00105.41 C ATOM 6482 CA ASN M 498 -68.760 -31.151 114.706 1.00106.75 C ATOM 6483 CA SER M 499 -69.479 -34.206 112.513 1.00109.97 C ATOM 6484 CA ASN M 500 -67.661 -35.453 109.409 1.00112.89 C ATOM 6485 CA PHE M 501 -68.828 -33.120 106.638 1.00106.48 C ATOM 6486 CA THR M 502 -65.677 -33.816 104.626 1.00 98.97 C ATOM 6487 CA TRP M 503 -67.791 -35.598 102.017 1.00102.78 C ATOM 6488 CA THR M 504 -71.448 -34.875 102.771 1.00107.67 C ATOM 6489 CA GLY M 505 -70.585 -31.188 103.069 1.00 99.96 C ATOM 6490 CA ALA M 506 -67.957 -30.625 100.382 1.00105.11 C ATOM 6491 CA SER M 507 -68.789 -29.215 96.952 1.00 97.24 C ATOM 6492 CA LYS M 508 -68.734 -31.665 94.046 1.00 95.82 C ATOM 6493 CA TYR M 509 -70.035 -32.183 90.507 1.00 94.12 C ATOM 6494 CA ASN M 510 -72.150 -35.035 89.145 1.00 93.28 C ATOM 6495 CA LEU M 511 -70.801 -36.784 86.050 1.00 91.66 C ATOM 6496 CA ASN M 512 -72.783 -39.735 84.689 1.00 93.62 C ATOM 6497 CA GLY M 513 -73.984 -40.904 88.094 1.00 99.66 C ATOM 6498 CA ARG M 514 -70.623 -41.044 89.851 1.00 96.17 C ATOM 6499 CA GLU M 515 -69.975 -37.612 91.351 1.00 93.60 C ATOM 6500 CA SER M 516 -66.476 -36.327 92.115 1.00 98.17 C ATOM 6501 CA ILE M 517 -65.301 -33.763 94.665 1.00 98.44 C ATOM 6502 CA ILE M 518 -64.016 -30.397 93.466 1.00 85.51 C ATOM 6503 CA ASN M 519 -60.387 -29.597 94.256 1.00 89.32 C ATOM 6504 CA PRO M 520 -59.072 -26.107 93.532 1.00 93.55 C ATOM 6505 CA GLY M 521 -62.025 -25.076 91.388 1.00 80.58 C ATOM 6506 CA THR M 522 -62.924 -21.560 90.293 1.00 81.73 C ATOM 6507 CA ALA M 523 -59.980 -19.276 91.071 1.00 82.82 C ATOM 6508 CA MET M 524 -61.315 -17.729 94.280 1.00 89.82 C ATOM 6509 CA ALA M 525 -59.570 -16.065 97.222 1.00 84.85 C ATOM 6510 CA SER M 526 -58.796 -18.289 100.212 1.00 94.76 C ATOM 6511 CA HIS M 527 -59.480 -15.953 103.130 1.00 93.70 C ATOM 6512 CA LYS M 528 -60.657 -12.360 103.532 1.00 99.03 C ATOM 6513 CA ASP M 529 -59.305 -9.477 105.617 1.00100.91 C ATOM 6514 CA ASP M 530 -57.357 -10.623 108.677 1.00106.61 C ATOM 6515 CA LYS M 531 -59.114 -13.981 109.041 1.00101.61 C ATOM 6516 CA ASP M 532 -56.046 -15.797 107.702 1.00 96.83 C ATOM 6517 CA LYS M 533 -57.023 -18.868 109.728 1.00100.27 C ATOM 6518 CA PHE M 534 -59.820 -19.982 107.393 1.00 94.03 C ATOM 6519 CA PHE M 535 -59.566 -21.907 104.122 1.00 92.07 C ATOM 6520 CA PRO M 536 -61.823 -23.702 101.600 1.00 89.40 C ATOM 6521 CA MET M 537 -62.528 -27.356 102.400 1.00 87.32 C ATOM 6522 CA SER M 538 -61.255 -28.272 98.937 1.00 92.48 C ATOM 6523 CA GLY M 539 -60.292 -25.037 97.199 1.00 92.72 C ATOM 6524 CA VAL M 540 -56.587 -24.759 97.983 1.00 90.47 C ATOM 6525 CA MET M 541 -53.355 -26.537 97.064 1.00 95.27 C ATOM 6526 CA ILE M 542 -51.956 -28.694 99.870 1.00 93.90 C ATOM 6527 CA PHE M 543 -48.452 -30.152 99.627 1.00 92.55 C ATOM 6528 CA GLY M 544 -46.871 -32.894 101.731 1.00 90.66 C ATOM 6529 CA LYS M 545 -44.012 -32.475 104.188 1.00 94.21 C ATOM 6530 CA GLU M 546 -41.271 -35.036 103.526 1.00 88.54 C ATOM 6531 CA SER M 547 -42.117 -37.178 106.562 1.00 95.55 C ATOM 6532 CA ALA M 548 -45.896 -36.736 106.305 1.00 92.85 C ATOM 6533 CA GLY M 549 -48.060 -39.860 106.240 1.00 93.69 C ATOM 6534 CA ALA M 550 -50.532 -41.074 103.625 1.00 89.17 C ATOM 6535 CA SER M 551 -53.863 -41.298 105.458 1.00100.07 C ATOM 6536 CA ASN M 552 -53.568 -39.876 108.978 1.00104.28 C ATOM 6537 CA THR M 553 -51.358 -36.784 109.249 1.00105.56 C ATOM 6538 CA ALA M 554 -52.336 -33.558 111.013 1.00106.54 C ATOM 6539 CA LEU M 555 -51.829 -29.868 110.215 1.00 99.70 C ATOM 6540 CA ASP M 556 -48.215 -29.881 111.401 1.00109.46 C ATOM 6541 CA ASN M 557 -47.401 -32.349 108.614 1.00102.42 C ATOM 6542 CA VAL M 558 -48.934 -30.477 105.677 1.00 92.75 C ATOM 6543 CA MET M 559 -48.533 -27.158 103.875 1.00 88.81 C ATOM 6544 CA ILE M 560 -51.600 -25.223 102.744 1.00 88.23 C ATOM 6545 CA THR M 561 -51.224 -22.545 100.070 1.00 87.97 C ATOM 6546 CA ASP M 562 -52.810 -19.135 100.624 1.00 86.28 C ATOM 6547 CA GLU M 563 -54.369 -17.622 97.500 1.00 91.50 C ATOM 6548 CA GLU M 564 -54.573 -14.045 98.779 1.00 93.43 C ATOM 6549 CA GLU M 565 -53.217 -11.698 96.098 1.00 93.16 C ATOM 6550 CA ILE M 566 -56.443 -12.401 94.196 1.00 85.66 C ATOM 6551 CA LYS M 567 -58.933 -10.712 96.526 1.00 93.72 C ATOM 6552 CA ALA M 568 -58.728 -7.657 94.264 1.00 86.96 C ATOM 6553 CA THR M 569 -60.396 -9.314 91.272 1.00 83.62 C ATOM 6554 CA ASN M 570 -61.776 -12.675 92.383 1.00 85.81 C ATOM 6555 CA PRO M 571 -64.420 -13.330 95.079 1.00 91.45 C ATOM 6556 CA VAL M 572 -63.915 -15.321 98.281 1.00 91.75 C ATOM 6557 CA ALA M 573 -64.346 -19.093 97.939 1.00 97.17 C ATOM 6558 CA THR M 574 -66.297 -19.373 101.200 1.00 92.10 C ATOM 6559 CA GLU M 575 -68.584 -16.330 101.088 1.00 94.84 C ATOM 6560 CA ARG M 576 -71.316 -15.460 98.589 1.00 99.95 C ATOM 6561 CA PHE M 577 -70.872 -13.888 95.157 1.00 97.37 C ATOM 6562 CA GLY M 578 -73.606 -11.320 95.720 1.00 96.90 C ATOM 6563 CA THR M 579 -77.356 -10.770 95.973 1.00 98.46 C ATOM 6564 CA VAL M 580 -80.113 -10.897 93.349 1.00 96.93 C ATOM 6565 CA ALA M 581 -83.772 -9.856 93.237 1.00 88.54 C ATOM 6566 CA VAL M 582 -86.344 -12.665 93.184 1.00 92.10 C ATOM 6567 CA ASN M 583 -89.631 -10.796 92.692 1.00 88.45 C ATOM 6568 CA LEU M 584 -91.446 -7.517 92.031 1.00101.79 C ATOM 6569 CA GLN M 585 -92.773 -4.893 94.455 1.00112.27 C ATOM 6570 CA SER M 586 -96.263 -4.247 93.076 1.00123.70 C ATOM 6571 CA SER M 587 -97.960 -3.883 96.471 1.00128.03 C ATOM 6572 CA SER M 588 -95.922 -6.959 97.409 1.00117.64 C ATOM 6573 CA THR M 589 -93.613 -7.015 100.428 1.00124.06 C ATOM 6574 CA ASP M 590 -90.332 -6.424 98.607 1.00114.15 C ATOM 6575 CA PRO M 591 -87.557 -7.097 98.094 1.00112.93 C ATOM 6576 CA ALA M 592 -86.364 -10.681 97.676 1.00103.18 C ATOM 6577 CA THR M 593 -82.584 -10.253 97.530 1.00 97.28 C ATOM 6578 CA GLY M 594 -81.225 -13.800 97.522 1.00 93.16 C ATOM 6579 CA ASP M 595 -77.617 -14.872 98.030 1.00101.89 C ATOM 6580 CA VAL M 596 -75.618 -16.183 95.070 1.00 99.94 C ATOM 6581 CA HIS M 597 -73.415 -19.235 95.605 1.00 92.72 C ATOM 6582 CA VAL M 598 -72.659 -19.969 91.951 1.00 95.75 C ATOM 6583 CA MET M 599 -72.143 -17.568 89.045 1.00 99.77 C ATOM 6584 CA GLY M 600 -69.899 -17.894 85.996 1.00 90.07 C ATOM 6585 CA ALA M 601 -69.782 -15.848 82.789 1.00 89.24 C ATOM 6586 CA LEU M 602 -71.499 -12.479 82.356 1.00 96.39 C ATOM 6587 CA PRO M 603 -69.997 -9.992 79.852 1.00 83.22 C ATOM 6588 CA GLY M 604 -67.634 -7.699 81.748 1.00 78.21 C ATOM 6589 CA MET M 605 -66.006 -10.144 84.159 1.00 89.52 C ATOM 6590 CA VAL M 606 -62.329 -9.813 85.083 1.00 83.73 C ATOM 6591 CA TRP M 607 -60.334 -12.286 87.170 1.00 78.74 C ATOM 6592 CA GLN M 608 -56.908 -13.662 88.054 1.00 81.90 C ATOM 6593 CA ASP M 609 -55.888 -17.315 87.808 1.00 78.05 C ATOM 6594 CA ARG M 610 -54.402 -19.685 90.383 1.00 76.07 C ATOM 6595 CA ASP M 611 -50.765 -18.997 91.252 1.00 84.03 C ATOM 6596 CA VAL M 612 -48.072 -21.596 90.595 1.00 79.68 C ATOM 6597 CA TYR M 613 -45.682 -22.928 93.238 1.00 81.10 C ATOM 6598 CA LEU M 614 -42.084 -24.146 93.458 1.00 78.70 C ATOM 6599 CA GLN M 615 -43.252 -27.723 94.041 1.00 88.55 C ATOM 6600 CA GLY M 616 -46.415 -27.164 92.029 1.00 86.27 C ATOM 6601 CA PRO M 617 -47.424 -28.469 88.577 1.00 79.31 C ATOM 6602 CA ILE M 618 -46.248 -26.861 85.332 1.00 78.66 C ATOM 6603 CA TRP M 619 -48.360 -27.821 82.320 1.00 75.78 C ATOM 6604 CA ALA M 620 -51.429 -29.908 81.498 1.00 66.82 C ATOM 6605 CA LYS M 621 -52.865 -31.300 78.264 1.00 73.18 C ATOM 6606 CA ILE M 622 -56.056 -29.475 77.299 1.00 79.74 C ATOM 6607 CA PRO M 623 -58.697 -32.157 76.569 1.00 81.17 C ATOM 6608 CA HIS M 624 -59.522 -32.352 72.859 1.00 83.81 C ATOM 6609 CA THR M 625 -63.238 -31.609 72.566 1.00 87.75 C ATOM 6610 CA ASP M 626 -65.650 -29.352 70.683 1.00 77.04 C ATOM 6611 CA GLY M 627 -65.112 -26.480 73.092 1.00 81.80 C ATOM 6612 CA HIS M 628 -63.747 -25.184 76.382 1.00 81.32 C ATOM 6613 CA PHE M 629 -63.428 -21.998 78.434 1.00 79.86 C ATOM 6614 CA HIS M 630 -60.262 -20.212 79.569 1.00 73.77 C ATOM 6615 CA PRO M 631 -58.426 -23.581 79.379 1.00 72.63 C ATOM 6616 CA SER M 632 -56.238 -22.640 82.352 1.00 74.21 C ATOM 6617 CA PRO M 633 -55.378 -25.802 84.331 1.00 83.23 C ATOM 6618 CA LEU M 634 -57.385 -25.474 87.556 1.00 83.68 C ATOM 6619 CA MET M 635 -54.414 -26.872 89.469 1.00 77.68 C ATOM 6620 CA GLY M 636 -52.442 -23.955 88.047 1.00 77.53 C ATOM 6621 CA GLY M 637 -49.774 -23.686 85.371 1.00 76.35 C ATOM 6622 CA PHE M 638 -50.176 -23.673 81.599 1.00 82.66 C ATOM 6623 CA GLY M 639 -52.759 -25.291 79.333 1.00 76.02 C ATOM 6624 CA LEU M 640 -51.179 -26.874 76.271 1.00 82.42 C ATOM 6625 CA LYS M 641 -53.023 -28.377 73.308 1.00 80.69 C ATOM 6626 CA HIS M 642 -49.722 -30.067 72.512 1.00 82.52 C ATOM 6627 CA PRO M 643 -47.763 -30.414 75.793 1.00 79.68 C ATOM 6628 CA PRO M 644 -44.382 -32.153 76.261 1.00 74.71 C ATOM 6629 CA PRO M 645 -45.093 -35.700 75.014 1.00 80.18 C ATOM 6630 CA GLN M 646 -44.878 -38.729 77.292 1.00 81.82 C ATOM 6631 CA ILE M 647 -41.476 -40.414 77.371 1.00 77.13 C ATOM 6632 CA LEU M 648 -41.895 -44.143 77.988 1.00 75.05 C ATOM 6633 CA ILE M 649 -39.100 -46.520 78.993 1.00 75.35 C ATOM 6634 CA LYS M 650 -38.986 -50.302 79.438 1.00 79.44 C ATOM 6635 CA ASN M 651 -36.461 -53.046 80.194 1.00 79.97 C ATOM 6636 CA THR M 652 -36.226 -55.615 77.406 1.00 73.66 C ATOM 6637 CA PRO M 653 -37.163 -59.080 78.729 1.00 81.90 C ATOM 6638 CA VAL M 654 -34.369 -61.661 78.649 1.00 82.97 C ATOM 6639 CA PRO M 655 -35.792 -65.223 78.676 1.00 89.09 C ATOM 6640 CA ALA M 656 -33.991 -67.759 80.869 1.00 89.05 C ATOM 6641 CA ASN M 657 -32.822 -71.163 79.642 1.00 90.99 C ATOM 6642 CA PRO M 658 -35.604 -72.742 77.522 1.00 85.55 C ATOM 6643 CA PRO M 659 -36.410 -76.499 77.390 1.00 95.41 C ATOM 6644 CA ALA M 660 -34.870 -79.013 74.977 1.00 88.03 C ATOM 6645 CA GLU M 661 -38.072 -79.578 73.006 1.00 86.88 C ATOM 6646 CA PHE M 662 -40.677 -77.197 71.572 1.00 94.02 C ATOM 6647 CA SER M 663 -43.625 -75.912 73.608 1.00 89.22 C ATOM 6648 CA ALA M 664 -46.146 -73.497 72.088 1.00 87.28 C ATOM 6649 CA THR M 665 -47.106 -72.434 75.615 1.00 88.77 C ATOM 6650 CA LYS M 666 -46.595 -68.791 76.595 1.00 89.39 C ATOM 6651 CA PHE M 667 -43.014 -68.330 77.788 1.00 87.03 C ATOM 6652 CA ALA M 668 -42.695 -67.282 81.433 1.00 91.90 C ATOM 6653 CA SER M 669 -39.115 -68.036 82.497 1.00 85.24 C ATOM 6654 CA PHE M 670 -37.347 -64.667 82.423 1.00 91.07 C ATOM 6655 CA ILE M 671 -34.052 -63.486 83.895 1.00 84.80 C ATOM 6656 CA THR M 672 -34.768 -60.863 86.550 1.00 92.77 C ATOM 6657 CA GLN M 673 -32.833 -57.645 85.946 1.00 96.93 C ATOM 6658 CA TYR M 674 -33.074 -53.862 86.285 1.00 89.88 C ATOM 6659 CA SER M 675 -31.440 -50.759 84.818 1.00 79.54 C ATOM 6660 CA THR M 676 -30.081 -47.389 85.917 1.00 85.62 C ATOM 6661 CA GLY M 677 -28.723 -44.239 84.298 1.00 73.98 C ATOM 6662 CA GLN M 678 -28.742 -40.454 84.179 1.00 76.09 C ATOM 6663 CA VAL M 679 -31.150 -38.082 82.447 1.00 74.01 C ATOM 6664 CA SER M 680 -30.797 -34.450 81.394 1.00 78.93 C ATOM 6665 CA VAL M 681 -33.550 -31.887 80.867 1.00 74.22 C ATOM 6666 CA GLU M 682 -32.959 -28.411 79.459 1.00 82.01 C ATOM 6667 CA ILE M 683 -35.696 -25.779 79.360 1.00 85.16 C ATOM 6668 CA GLU M 684 -35.536 -22.205 78.098 1.00 83.02 C ATOM 6669 CA TRP M 685 -37.904 -19.855 79.915 1.00 74.98 C ATOM 6670 CA GLU M 686 -38.950 -16.506 78.470 1.00 80.17 C ATOM 6671 CA LEU M 687 -39.218 -13.814 81.135 1.00 76.95 C ATOM 6672 CA GLN M 688 -41.131 -10.541 81.237 1.00 84.38 C ATOM 6673 CA LYS M 689 -39.290 -7.736 83.026 1.00 83.10 C ATOM 6674 CA GLU M 690 -41.330 -5.366 85.197 1.00 87.42 C ATOM 6675 CA ASN M 691 -41.946 -1.723 84.311 1.00 88.11 C ATOM 6676 CA SER M 692 -43.401 0.066 87.329 1.00 89.44 C ATOM 6677 CA LYS M 693 -42.908 3.671 88.424 1.00 83.26 C ATOM 6678 CA ARG M 694 -43.986 2.648 91.919 1.00 80.57 C ATOM 6679 CA TRP M 695 -42.124 4.867 94.376 1.00 79.50 C ATOM 6680 CA ASN M 696 -42.345 2.854 97.600 1.00 81.91 C ATOM 6681 CA PRO M 697 -40.461 -0.465 98.012 1.00 81.31 C ATOM 6682 CA GLU M 698 -41.978 -3.808 96.991 1.00 85.31 C ATOM 6683 CA VAL M 699 -42.755 -6.993 98.910 1.00 74.82 C ATOM 6684 CA GLN M 700 -39.995 -9.568 98.422 1.00 82.29 C ATOM 6685 CA TYR M 701 -39.638 -13.186 99.492 1.00 83.44 C ATOM 6686 CA THR M 702 -36.717 -13.403 101.907 1.00 86.91 C ATOM 6687 CA SER M 703 -35.139 -15.731 104.459 1.00 85.82 C ATOM 6688 CA ASN M 704 -35.344 -15.092 108.199 1.00 96.85 C ATOM 6689 CA TYR M 705 -32.036 -13.336 108.865 1.00 91.66 C ATOM 6690 CA ALA M 706 -32.509 -14.333 112.506 1.00 95.37 C ATOM 6691 CA LYS M 707 -30.395 -17.035 114.147 1.00 94.34 C ATOM 6692 CA SER M 708 -31.579 -20.600 113.500 1.00 88.86 C ATOM 6693 CA ALA M 709 -30.441 -24.199 113.987 1.00 93.95 C ATOM 6694 CA ASN M 710 -31.650 -25.254 110.537 1.00 96.42 C ATOM 6695 CA VAL M 711 -31.072 -23.476 107.231 1.00 98.01 C ATOM 6696 CA ASP M 712 -34.145 -23.396 104.989 1.00 87.24 C ATOM 6697 CA PHE M 713 -34.106 -25.756 101.998 1.00 90.18 C ATOM 6698 CA THR M 714 -31.080 -27.803 103.041 1.00 88.19 C ATOM 6699 CA VAL M 715 -30.295 -31.162 104.634 1.00 91.00 C ATOM 6700 CA ASP M 716 -30.361 -32.357 108.238 1.00 98.45 C ATOM 6701 CA ASN M 717 -27.704 -34.292 110.150 1.00 98.49 C ATOM 6702 CA ASN M 718 -29.207 -37.494 108.745 1.00 99.32 C ATOM 6703 CA GLY M 719 -28.930 -36.110 105.220 1.00 95.76 C ATOM 6704 CA LEU M 720 -32.431 -35.360 103.971 1.00 87.72 C ATOM 6705 CA TYR M 721 -33.608 -32.487 101.777 1.00 85.86 C ATOM 6706 CA THR M 722 -36.692 -30.725 103.132 1.00 84.17 C ATOM 6707 CA GLU M 723 -38.708 -27.863 101.657 1.00 84.13 C ATOM 6708 CA PRO M 724 -39.791 -25.556 104.534 1.00 81.26 C ATOM 6709 CA ARG M 725 -42.896 -24.224 102.766 1.00 88.99 C ATOM 6710 CA PRO M 726 -44.539 -23.650 99.356 1.00 87.84 C ATOM 6711 CA ILE M 727 -43.706 -20.434 97.494 1.00 87.87 C ATOM 6712 CA GLY M 728 -46.001 -18.396 95.264 1.00 90.28 C ATOM 6713 CA THR M 729 -44.877 -16.013 92.526 1.00 83.41 C ATOM 6714 CA ARG M 730 -46.902 -12.883 93.248 1.00 86.22 C ATOM 6715 CA TYR M 731 -44.796 -10.338 95.137 1.00 82.33 C ATOM 6716 CA LEU M 732 -44.241 -7.461 92.706 1.00 84.47 C ATOM 6717 CA THR M 733 -47.061 -4.995 92.049 1.00 83.75 C ATOM 6718 CA ARG M 734 -48.824 -3.490 89.037 1.00 84.66 C ATOM 6719 CA PRO M 735 -51.715 -1.022 88.611 1.00 75.13 C ATOM 6720 CA LEU M 736 -54.997 -2.747 87.738 1.00 87.39 C TER 6721 LEU M 736 ATOM 6722 CA VAL N 221 60.020 -68.084 21.246 1.00 90.82 C ATOM 6723 CA GLY N 222 61.365 -66.111 24.196 1.00 82.27 C ATOM 6724 CA ASN N 223 57.968 -65.039 25.488 1.00 76.35 C ATOM 6725 CA ALA N 224 55.755 -66.879 27.974 1.00 74.54 C ATOM 6726 CA SER N 225 52.669 -68.424 26.383 1.00 69.58 C ATOM 6727 CA GLY N 226 50.627 -68.268 29.588 1.00 75.02 C ATOM 6728 CA ASN N 227 50.602 -67.806 33.358 1.00 78.11 C ATOM 6729 CA TRP N 228 50.095 -70.108 36.338 1.00 83.45 C ATOM 6730 CA HIS N 229 46.377 -69.825 37.080 1.00 85.87 C ATOM 6731 CA CYS N 230 45.482 -72.013 40.061 1.00 84.94 C ATOM 6732 CA ASP N 231 43.070 -70.979 42.816 1.00 82.80 C ATOM 6733 CA SER N 232 39.513 -71.190 44.164 1.00 83.48 C ATOM 6734 CA THR N 233 36.821 -68.532 44.533 1.00 80.56 C ATOM 6735 CA TRP N 234 33.672 -68.800 46.648 1.00 87.04 C ATOM 6736 CA LEU N 235 30.733 -66.720 45.423 1.00 87.64 C ATOM 6737 CA GLY N 236 27.498 -67.294 47.331 1.00 84.51 C ATOM 6738 CA ASP N 237 25.712 -69.927 45.257 1.00 82.58 C ATOM 6739 CA ARG N 238 28.688 -70.641 42.999 1.00 84.76 C ATOM 6740 CA VAL N 239 32.323 -71.721 43.270 1.00 80.28 C ATOM 6741 CA ILE N 240 35.097 -71.526 40.682 1.00 79.24 C ATOM 6742 CA THR N 241 38.077 -73.885 40.760 1.00 75.05 C ATOM 6743 CA THR N 242 41.145 -73.440 38.565 1.00 77.59 C ATOM 6744 CA SER N 243 43.967 -75.991 38.443 1.00 84.80 C ATOM 6745 CA THR N 244 47.334 -75.956 36.680 1.00 79.97 C ATOM 6746 CA ARG N 245 49.801 -78.825 36.334 1.00 80.20 C ATOM 6747 CA THR N 246 53.040 -79.515 34.475 1.00 75.93 C ATOM 6748 CA TRP N 247 52.776 -82.364 31.979 1.00 82.52 C ATOM 6749 CA ALA N 248 55.195 -84.481 29.945 1.00 78.44 C ATOM 6750 CA LEU N 249 54.501 -86.378 26.720 1.00 79.02 C ATOM 6751 CA PRO N 250 56.823 -89.004 25.168 1.00 91.19 C ATOM 6752 CA THR N 251 56.512 -90.507 21.685 1.00 80.32 C ATOM 6753 CA TYR N 252 54.208 -93.534 21.760 1.00 81.10 C ATOM 6754 CA ASN N 253 54.451 -96.654 19.592 1.00 81.53 C ATOM 6755 CA ASN N 254 57.196 -94.895 17.636 1.00 85.10 C ATOM 6756 CA HIS N 255 54.649 -92.895 15.626 1.00 84.68 C ATOM 6757 CA LEU N 256 52.743 -96.086 14.803 1.00 81.30 C ATOM 6758 CA TYR N 257 49.260 -97.554 15.113 1.00 87.25 C ATOM 6759 CA LYS N 258 49.237-101.168 16.299 1.00 88.17 C ATOM 6760 CA GLN N 259 46.638-103.936 16.318 1.00 83.53 C ATOM 6761 CA ILE N 260 46.216-105.442 19.785 1.00 88.91 C ATOM 6762 CA SER N 261 44.268-108.430 21.106 1.00100.58 C ATOM 6763 CA SER N 262 44.210-111.278 23.626 1.00104.38 C ATOM 6764 CA ALA N 263 45.464-113.631 20.924 1.00100.58 C ATOM 6765 CA SER N 264 48.176-115.998 22.159 1.00105.64 C ATOM 6766 CA THR N 265 47.970-115.084 25.853 1.00107.15 C ATOM 6767 CA GLY N 266 46.512-116.287 29.131 1.00105.20 C ATOM 6768 CA ALA N 267 43.377-116.761 27.037 1.00101.06 C ATOM 6769 CA SER N 268 40.232-116.993 29.178 1.00 99.71 C ATOM 6770 CA ASN N 269 37.080-116.523 27.101 1.00105.66 C ATOM 6771 CA ASP N 270 36.011-113.862 29.605 1.00 94.89 C ATOM 6772 CA ASN N 271 39.033-111.610 29.090 1.00 91.87 C ATOM 6773 CA HIS N 272 39.370-111.570 25.301 1.00 95.64 C ATOM 6774 CA TYR N 273 39.710-108.184 23.608 1.00 99.06 C ATOM 6775 CA PHE N 274 40.413-106.601 20.223 1.00 95.56 C ATOM 6776 CA GLY N 275 41.451-102.996 19.640 1.00 84.15 C ATOM 6777 CA TYR N 276 44.253-100.691 18.529 1.00 79.17 C ATOM 6778 CA SER N 277 47.074 -98.624 20.029 1.00 83.31 C ATOM 6779 CA THR N 278 47.500 -95.016 18.905 1.00 87.21 C ATOM 6780 CA PRO N 279 50.630 -92.819 19.090 1.00 82.70 C ATOM 6781 CA TRP N 280 48.381 -90.214 20.723 1.00 77.64 C ATOM 6782 CA GLY N 281 48.101 -89.098 24.334 1.00 80.29 C ATOM 6783 CA TYR N 282 45.128 -87.553 26.122 1.00 83.18 C ATOM 6784 CA PHE N 283 44.344 -85.111 28.930 1.00 78.61 C ATOM 6785 CA ASP N 284 42.038 -86.333 31.694 1.00 82.86 C ATOM 6786 CA PHE N 285 40.788 -84.717 34.894 1.00 84.91 C ATOM 6787 CA ASN N 286 37.752 -86.866 35.654 1.00 80.59 C ATOM 6788 CA ARG N 287 38.853 -86.995 39.298 1.00 75.60 C ATOM 6789 CA PHE N 288 37.463 -84.546 41.861 1.00 83.64 C ATOM 6790 CA HIS N 289 40.772 -83.971 43.645 1.00 80.75 C ATOM 6791 CA CYS N 290 42.032 -82.555 40.345 1.00 86.30 C ATOM 6792 CA HIS N 291 40.020 -79.408 41.052 1.00 83.73 C ATOM 6793 CA PHE N 292 38.925 -79.140 44.681 1.00 79.29 C ATOM 6794 CA SER N 293 41.448 -78.964 47.504 1.00 83.06 C ATOM 6795 CA PRO N 294 40.941 -80.939 50.738 1.00 78.55 C ATOM 6796 CA ARG N 295 39.878 -77.722 52.486 1.00 80.87 C ATOM 6797 CA ASP N 296 37.638 -76.728 49.578 1.00 86.15 C ATOM 6798 CA TRP N 297 36.153 -80.221 49.521 1.00 81.79 C ATOM 6799 CA GLN N 298 35.387 -79.696 53.208 1.00 79.86 C ATOM 6800 CA ARG N 299 33.682 -76.324 52.746 1.00 80.72 C ATOM 6801 CA LEU N 300 31.519 -77.824 50.016 1.00 77.68 C ATOM 6802 CA ILE N 301 30.503 -80.780 52.179 1.00 84.03 C ATOM 6803 CA ASN N 302 29.698 -79.130 55.508 1.00 77.90 C ATOM 6804 CA ASN N 303 27.594 -76.352 53.979 1.00 81.64 C ATOM 6805 CA ASN N 304 25.879 -77.551 50.794 1.00 74.26 C ATOM 6806 CA TRP N 305 22.980 -79.927 50.135 1.00 82.90 C ATOM 6807 CA GLY N 306 24.151 -80.360 46.547 1.00 81.88 C ATOM 6808 CA PHE N 307 26.309 -79.178 43.661 1.00 74.07 C ATOM 6809 CA ARG N 308 26.847 -79.558 39.914 1.00 74.29 C ATOM 6810 CA PRO N 309 29.230 -78.684 37.053 1.00 74.05 C ATOM 6811 CA LYS N 310 28.437 -75.640 34.890 1.00 78.47 C ATOM 6812 CA ARG N 311 31.153 -74.214 32.641 1.00 80.69 C ATOM 6813 CA LEU N 312 34.614 -75.361 31.571 1.00 78.24 C ATOM 6814 CA ASN N 313 37.735 -73.558 30.373 1.00 76.84 C ATOM 6815 CA PHE N 314 40.731 -75.535 29.115 1.00 74.98 C ATOM 6816 CA LYS N 315 44.130 -73.968 28.445 1.00 77.13 C ATOM 6817 CA LEU N 316 47.302 -75.427 26.941 1.00 69.89 C ATOM 6818 CA PHE N 317 50.428 -73.266 26.990 1.00 75.14 C ATOM 6819 CA ASN N 318 54.209 -73.025 27.359 1.00 76.41 C ATOM 6820 CA ILE N 319 54.910 -75.791 24.854 1.00 74.18 C ATOM 6821 CA GLN N 320 58.441 -77.126 25.307 1.00 78.49 C ATOM 6822 CA VAL N 321 59.536 -79.700 22.733 1.00 86.79 C ATOM 6823 CA LYS N 322 62.801 -81.333 23.799 1.00 92.31 C ATOM 6824 CA GLU N 323 65.041 -83.403 21.529 1.00 96.53 C ATOM 6825 CA VAL N 324 67.115 -86.237 22.998 1.00103.13 C ATOM 6826 CA THR N 325 70.138 -88.191 21.749 1.00114.78 C ATOM 6827 CA THR N 326 72.366 -90.824 23.355 1.00127.76 C ATOM 6828 CA ASN N 327 75.782 -92.321 22.585 1.00137.33 C ATOM 6829 CA ASP N 328 78.322 -94.454 24.454 1.00141.69 C ATOM 6830 CA GLY N 329 76.604 -93.772 27.770 1.00137.49 C ATOM 6831 CA VAL N 330 76.436 -90.052 27.052 1.00133.75 C ATOM 6832 CA THR N 331 72.856 -88.763 27.091 1.00119.45 C ATOM 6833 CA THR N 332 72.302 -85.128 26.124 1.00106.09 C ATOM 6834 CA ILE N 333 68.971 -83.332 25.722 1.00100.91 C ATOM 6835 CA ALA N 334 68.467 -80.295 23.484 1.00 99.73 C ATOM 6836 CA ASN N 335 65.740 -77.917 22.315 1.00 92.49 C ATOM 6837 CA ASN N 336 64.072 -78.468 18.954 1.00 89.11 C ATOM 6838 CA LEU N 337 62.709 -74.935 18.596 1.00 77.60 C ATOM 6839 CA THR N 338 61.326 -75.641 15.123 1.00 76.16 C ATOM 6840 CA SER N 339 59.132 -78.522 16.297 1.00 81.93 C ATOM 6841 CA THR N 340 55.370 -78.850 16.708 1.00 77.31 C ATOM 6842 CA VAL N 341 52.921 -80.822 18.835 1.00 78.70 C ATOM 6843 CA GLN N 342 49.439 -81.580 17.513 1.00 80.55 C ATOM 6844 CA VAL N 343 46.259 -81.109 19.550 1.00 77.39 C ATOM 6845 CA PHE N 344 42.544 -81.483 18.861 1.00 77.80 C ATOM 6846 CA SER N 345 39.252 -81.977 20.702 1.00 81.76 C ATOM 6847 CA ASP N 346 36.765 -84.706 19.805 1.00 87.57 C ATOM 6848 CA SER N 347 33.845 -82.330 20.324 1.00 81.04 C ATOM 6849 CA GLU N 348 31.607 -84.484 18.128 1.00 85.89 C ATOM 6850 CA TYR N 349 32.175 -87.685 20.094 1.00 84.16 C ATOM 6851 CA GLN N 350 33.259 -89.475 16.925 1.00 83.21 C ATOM 6852 CA LEU N 351 36.078 -91.292 18.723 1.00 82.07 C ATOM 6853 CA PRO N 352 35.697 -94.022 21.388 1.00 75.02 C ATOM 6854 CA TYR N 353 35.189 -92.337 24.770 1.00 78.79 C ATOM 6855 CA VAL N 354 37.553 -93.816 27.366 1.00 82.81 C ATOM 6856 CA LEU N 355 37.074 -91.392 30.264 1.00 90.03 C ATOM 6857 CA GLY N 356 34.104 -93.294 31.666 1.00 87.29 C ATOM 6858 CA SER N 357 36.486 -95.959 32.952 1.00 88.39 C ATOM 6859 CA ALA N 358 38.254 -94.868 36.140 1.00 91.23 C ATOM 6860 CA HIS N 359 41.779 -94.939 34.713 1.00 80.46 C ATOM 6861 CA GLN N 360 44.984 -93.358 35.988 1.00 89.09 C ATOM 6862 CA GLY N 361 47.004 -90.536 34.453 1.00 88.27 C ATOM 6863 CA CYS N 362 44.786 -87.658 35.526 1.00 86.51 C ATOM 6864 CA LEU N 363 46.046 -84.351 36.896 1.00 85.30 C ATOM 6865 CA PRO N 364 47.961 -84.900 40.169 1.00 75.73 C ATOM 6866 CA PRO N 365 45.914 -83.924 43.258 1.00 86.04 C ATOM 6867 CA PHE N 366 49.036 -82.064 44.395 1.00 85.13 C ATOM 6868 CA PRO N 367 49.803 -78.933 42.309 1.00 73.26 C ATOM 6869 CA ALA N 368 53.598 -79.219 42.590 1.00 79.93 C ATOM 6870 CA ASP N 369 53.523 -82.762 41.187 1.00 80.40 C ATOM 6871 CA VAL N 370 54.388 -83.519 37.561 1.00 72.72 C ATOM 6872 CA PHE N 371 52.581 -86.161 35.500 1.00 80.97 C ATOM 6873 CA MET N 372 52.741 -87.946 32.151 1.00 78.30 C ATOM 6874 CA ILE N 373 50.051 -87.928 29.473 1.00 76.48 C ATOM 6875 CA PRO N 374 48.272 -91.317 29.279 1.00 84.18 C ATOM 6876 CA GLN N 375 48.371 -93.122 25.927 1.00 81.96 C ATOM 6877 CA TYR N 376 45.126 -93.436 23.976 1.00 76.63 C ATOM 6878 CA GLY N 377 43.802 -96.904 23.172 1.00 78.54 C ATOM 6879 CA TYR N 378 40.358 -98.106 22.122 1.00 83.88 C ATOM 6880 CA LEU N 379 38.493-101.388 21.628 1.00 84.35 C ATOM 6881 CA THR N 380 35.935-102.688 19.130 1.00 87.81 C ATOM 6882 CA LEU N 381 33.632-105.635 18.400 1.00 86.26 C ATOM 6883 CA ASN N 382 35.705-108.669 19.377 1.00 98.84 C ATOM 6884 CA ASN N 383 34.968-112.377 19.011 1.00101.68 C ATOM 6885 CA GLY N 384 37.444-114.144 21.283 1.00 88.90 C ATOM 6886 CA SER N 385 40.735-112.501 20.348 1.00103.81 C ATOM 6887 CA GLN N 386 39.280-112.270 16.844 1.00 94.43 C ATOM 6888 CA ALA N 387 37.418-109.283 15.393 1.00 92.39 C ATOM 6889 CA VAL N 388 34.394-109.256 13.093 1.00 92.40 C ATOM 6890 CA GLY N 389 33.530-107.358 9.921 1.00 88.73 C ATOM 6891 CA ARG N 390 31.475-104.699 11.672 1.00 81.94 C ATOM 6892 CA SER N 391 34.471-103.680 13.787 1.00 91.23 C ATOM 6893 CA SER N 392 35.773-100.111 13.590 1.00 84.37 C ATOM 6894 CA PHE N 393 39.335 -98.862 13.159 1.00 77.79 C ATOM 6895 CA TYR N 394 39.812 -95.139 13.758 1.00 83.88 C ATOM 6896 CA CYS N 395 42.734 -92.962 12.668 1.00 81.07 C ATOM 6897 CA LEU N 396 43.315 -89.853 14.777 1.00 82.10 C ATOM 6898 CA GLU N 397 45.429 -88.445 11.945 1.00 87.44 C ATOM 6899 CA TYR N 398 42.225 -88.153 9.918 1.00 86.24 C ATOM 6900 CA PHE N 399 41.127 -85.372 12.267 1.00 80.03 C ATOM 6901 CA PRO N 400 41.898 -81.675 11.736 1.00 78.10 C ATOM 6902 CA SER N 401 44.353 -80.752 14.494 1.00 81.69 C ATOM 6903 CA GLN N 402 46.108 -77.558 15.576 1.00 81.60 C ATOM 6904 CA MET N 403 49.905 -77.714 15.407 1.00 75.52 C ATOM 6905 CA LEU N 404 51.774 -75.731 18.061 1.00 78.24 C ATOM 6906 CA ARG N 405 55.382 -74.568 18.316 1.00 70.47 C ATOM 6907 CA THR N 406 57.192 -73.382 21.442 1.00 73.03 C ATOM 6908 CA GLY N 407 55.494 -69.988 21.218 1.00 76.87 C ATOM 6909 CA ASN N 408 51.966 -71.234 20.558 1.00 71.38 C ATOM 6910 CA ASN N 409 49.026 -72.254 22.748 1.00 76.10 C ATOM 6911 CA PHE N 410 45.590 -73.889 22.747 1.00 70.84 C ATOM 6912 CA THR N 411 42.351 -72.816 24.418 1.00 74.83 C ATOM 6913 CA PHE N 412 38.919 -74.446 24.631 1.00 71.25 C ATOM 6914 CA SER N 413 35.579 -73.776 26.333 1.00 72.86 C ATOM 6915 CA TYR N 414 32.828 -76.239 27.244 1.00 74.48 C ATOM 6916 CA THR N 415 29.342 -75.994 28.750 1.00 70.27 C ATOM 6917 CA PHE N 416 27.997 -78.817 30.917 1.00 76.31 C ATOM 6918 CA GLU N 417 24.451 -79.920 30.139 1.00 78.81 C ATOM 6919 CA ASP N 418 21.640 -79.617 32.689 1.00 87.86 C ATOM 6920 CA VAL N 419 21.903 -82.367 35.315 1.00 84.13 C ATOM 6921 CA PRO N 420 20.466 -82.916 38.831 1.00 74.32 C ATOM 6922 CA PHE N 421 22.479 -81.863 41.889 1.00 78.55 C ATOM 6923 CA HIS N 422 24.517 -84.510 43.682 1.00 88.12 C ATOM 6924 CA SER N 423 23.117 -85.664 47.019 1.00 84.90 C ATOM 6925 CA SER N 424 25.439 -84.072 49.564 1.00 78.47 C ATOM 6926 CA TYR N 425 22.882 -84.748 52.276 1.00 79.48 C ATOM 6927 CA ALA N 426 21.805 -87.591 54.546 1.00 87.50 C ATOM 6928 CA HIS N 427 18.154 -88.346 55.300 1.00 85.29 C ATOM 6929 CA SER N 428 16.885 -87.780 58.838 1.00 85.15 C ATOM 6930 CA GLN N 429 14.136 -90.366 58.390 1.00 80.07 C ATOM 6931 CA SER N 430 13.928 -93.969 57.193 1.00 87.92 C ATOM 6932 CA LEU N 431 11.425 -94.793 54.443 1.00 86.90 C ATOM 6933 CA ASP N 432 9.699 -97.221 56.813 1.00 92.08 C ATOM 6934 CA ARG N 433 9.505 -94.617 59.581 1.00 84.94 C ATOM 6935 CA LEU N 434 7.577 -91.566 58.358 1.00 76.77 C ATOM 6936 CA MET N 435 4.197 -91.884 60.078 1.00 84.64 C ATOM 6937 CA ASN N 436 3.157 -90.064 63.249 1.00 79.10 C ATOM 6938 CA PRO N 437 4.136 -92.072 66.365 1.00 89.73 C ATOM 6939 CA LEU N 438 1.129 -90.648 68.229 1.00 87.37 C ATOM 6940 CA ILE N 439 -1.819 -91.316 65.927 1.00 86.24 C ATOM 6941 CA ASP N 440 -3.434 -94.548 64.745 1.00 87.37 C ATOM 6942 CA GLN N 441 -4.521 -95.242 61.172 1.00 83.80 C ATOM 6943 CA TYR N 442 -8.079 -95.423 59.845 1.00 85.69 C ATOM 6944 CA LEU N 443 -6.960 -98.469 57.862 1.00 89.84 C ATOM 6945 CA TYR N 444 -7.182-102.092 58.988 1.00 97.08 C ATOM 6946 CA TYR N 445 -5.322-105.300 58.160 1.00101.02 C ATOM 6947 CA LEU N 446 -5.464-109.036 58.876 1.00102.24 C ATOM 6948 CA ASN N 447 -4.137-109.206 62.438 1.00101.69 C ATOM 6949 CA ARG N 448 -4.560-112.861 63.403 1.00109.38 C ATOM 6950 CA THR N 449 -5.694-115.857 61.358 1.00111.57 C ATOM 6951 CA GLN N 450 -5.226-118.449 64.103 1.00116.33 C ATOM 6952 CA ASN N 451 -7.628-117.083 66.722 1.00129.22 C ATOM 6953 CA GLN N 452 -6.627-117.870 70.295 1.00142.59 C ATOM 6954 CA SER N 453 -9.320-118.835 72.801 1.00145.71 C ATOM 6955 CA GLY N 454 -8.182-122.025 74.518 1.00144.01 C ATOM 6956 CA SER N 455 -8.852-124.451 71.681 1.00141.02 C ATOM 6957 CA ALA N 456 -5.208-124.284 70.594 1.00145.61 C ATOM 6958 CA GLN N 457 -6.301-123.687 66.999 1.00132.72 C ATOM 6959 CA ASN N 458 -9.625-122.432 65.642 1.00128.53 C ATOM 6960 CA LYS N 459 -9.018-120.614 62.344 1.00119.29 C ATOM 6961 CA ASP N 460 -11.150-117.446 62.274 1.00123.30 C ATOM 6962 CA LEU N 461 -10.248-114.044 60.817 1.00103.26 C ATOM 6963 CA LEU N 462 -9.419-110.946 62.868 1.00102.28 C ATOM 6964 CA PHE N 463 -8.325-107.446 61.845 1.00103.10 C ATOM 6965 CA SER N 464 -6.681-104.477 63.568 1.00106.41 C ATOM 6966 CA ARG N 465 -5.762-100.896 62.652 1.00 98.40 C ATOM 6967 CA GLY N 466 -2.222 -99.527 62.548 1.00 82.55 C ATOM 6968 CA SER N 467 -0.691 -97.987 65.655 1.00 88.91 C ATOM 6969 CA PRO N 468 2.652 -96.780 67.073 1.00 90.38 C ATOM 6970 CA ALA N 469 2.576-100.158 68.835 1.00 93.39 C ATOM 6971 CA GLY N 470 3.092-101.996 65.553 1.00 91.32 C ATOM 6972 CA MET N 471 4.755 -99.842 62.906 1.00 93.96 C ATOM 6973 CA SER N 472 6.131-102.728 60.837 1.00 96.79 C ATOM 6974 CA VAL N 473 2.561-103.695 59.937 1.00 99.49 C ATOM 6975 CA GLN N 474 1.208-100.258 59.022 1.00 92.04 C ATOM 6976 CA PRO N 475 0.286 -99.502 55.386 1.00 90.00 C ATOM 6977 CA LYS N 476 3.044 -97.429 53.768 1.00 86.71 C ATOM 6978 CA ASN N 477 3.042 -95.521 50.482 1.00 84.10 C ATOM 6979 CA TRP N 478 6.447 -96.271 48.957 1.00 80.57 C ATOM 6980 CA LEU N 479 9.072 -99.002 48.636 1.00 81.41 C ATOM 6981 CA PRO N 480 12.875 -99.096 49.068 1.00 84.70 C ATOM 6982 CA GLY N 481 15.112 -98.901 45.998 1.00 90.67 C ATOM 6983 CA PRO N 482 16.043-101.782 43.655 1.00 87.01 C ATOM 6984 CA CYS N 483 18.308-104.594 44.857 1.00 95.80 C ATOM 6985 CA TYR N 484 20.882-106.987 43.414 1.00 94.33 C ATOM 6986 CA ARG N 485 22.218-109.022 46.328 1.00 98.82 C ATOM 6987 CA GLN N 486 25.951-109.671 46.623 1.00 93.79 C ATOM 6988 CA GLN N 487 28.024-111.934 48.862 1.00 96.95 C ATOM 6989 CA ARG N 488 29.260-110.644 52.221 1.00 87.76 C ATOM 6990 CA VAL N 489 32.910-110.374 53.270 1.00 96.51 C ATOM 6991 CA SER N 490 34.433-109.703 56.692 1.00100.82 C ATOM 6992 CA LYS N 491 37.547-107.549 57.084 1.00100.83 C ATOM 6993 CA THR N 492 38.842-110.061 59.628 1.00103.89 C ATOM 6994 CA LYS N 493 40.044-113.051 57.603 1.00109.72 C ATOM 6995 CA THR N 494 39.617-115.204 60.712 1.00110.35 C ATOM 6996 CA ASP N 495 35.880-114.603 60.319 1.00110.13 C ATOM 6997 CA ASN N 496 35.804-115.423 56.605 1.00109.73 C ATOM 6998 CA ASN N 497 34.807-118.714 54.998 1.00100.22 C ATOM 6999 CA ASN N 498 37.627-120.698 53.387 1.00107.87 C ATOM 7000 CA SER N 499 38.315-121.246 49.662 1.00110.86 C ATOM 7001 CA ASN N 500 38.719-118.699 46.860 1.00111.22 C ATOM 7002 CA PHE N 501 35.164-117.579 46.094 1.00109.57 C ATOM 7003 CA THR N 502 36.429-114.276 44.694 1.00 99.07 C ATOM 7004 CA TRP N 503 35.279-115.357 41.234 1.00101.33 C ATOM 7005 CA THR N 504 33.134-118.471 41.626 1.00105.37 C ATOM 7006 CA GLY N 505 31.187-116.697 44.365 1.00104.71 C ATOM 7007 CA ALA N 506 30.975-113.089 43.188 1.00103.51 C ATOM 7008 CA SER N 507 27.934-111.690 41.388 1.00 92.41 C ATOM 7009 CA LYS N 508 28.297-111.074 37.653 1.00 92.40 C ATOM 7010 CA TYR N 509 26.280-110.634 34.455 1.00 91.08 C ATOM 7011 CA ASN N 510 26.455-112.652 31.235 1.00 91.62 C ATOM 7012 CA LEU N 511 26.958-110.655 28.038 1.00 89.99 C ATOM 7013 CA ASN N 512 27.277-112.603 24.780 1.00 96.69 C ATOM 7014 CA GLY N 513 29.027-115.576 26.358 1.00101.29 C ATOM 7015 CA ARG N 514 31.788-113.701 28.162 1.00 94.02 C ATOM 7016 CA GLU N 515 30.471-112.761 31.602 1.00 93.04 C ATOM 7017 CA SER N 516 31.854-109.838 33.606 1.00 98.37 C ATOM 7018 CA ILE N 517 31.920-109.243 37.364 1.00 97.26 C ATOM 7019 CA ILE N 518 29.730-106.521 38.856 1.00 87.57 C ATOM 7020 CA ASN N 519 31.544-103.667 40.589 1.00 88.96 C ATOM 7021 CA PRO N 520 29.503-101.104 42.523 1.00 87.01 C ATOM 7022 CA GLY N 521 26.163-102.168 41.075 1.00 81.19 C ATOM 7023 CA THR N 522 22.721-101.236 42.365 1.00 80.56 C ATOM 7024 CA ALA N 523 23.118 -98.453 44.926 1.00 81.79 C ATOM 7025 CA MET N 524 22.826-100.556 48.079 1.00 88.02 C ATOM 7026 CA ALA N 525 24.014 -99.971 51.646 1.00 85.38 C ATOM 7027 CA SER N 526 27.379-101.485 52.582 1.00 93.48 C ATOM 7028 CA HIS N 527 26.754-102.662 56.142 1.00 92.44 C ATOM 7029 CA LYS N 528 23.810-102.639 58.546 1.00 96.62 C ATOM 7030 CA ASP N 529 23.537-101.577 62.189 1.00105.29 C ATOM 7031 CA ASP N 530 26.834-101.804 64.077 1.00107.20 C ATOM 7032 CA LYS N 531 28.369-104.512 61.884 1.00 97.05 C ATOM 7033 CA ASP N 532 30.675-101.963 60.247 1.00 96.17 C ATOM 7034 CA LYS N 533 33.216-104.724 59.615 1.00 98.54 C ATOM 7035 CA PHE N 534 31.357-106.267 56.672 1.00 91.53 C ATOM 7036 CA PHE N 535 31.294-105.143 53.040 1.00 89.66 C ATOM 7037 CA PRO N 536 30.117-106.389 49.614 1.00 92.93 C ATOM 7038 CA MET N 537 32.638-108.539 47.737 1.00 85.17 C ATOM 7039 CA SER N 538 32.338-106.160 44.786 1.00 89.50 C ATOM 7040 CA GLY N 539 29.812-103.492 45.738 1.00 90.37 C ATOM 7041 CA VAL N 540 32.021-100.739 47.142 1.00 86.78 C ATOM 7042 CA MET N 541 34.591 -98.244 45.871 1.00 93.95 C ATOM 7043 CA ILE N 542 38.168 -99.131 46.820 1.00 96.16 C ATOM 7044 CA PHE N 543 40.985 -96.624 46.309 1.00 91.02 C ATOM 7045 CA GLY N 544 44.738 -97.214 46.392 1.00 85.73 C ATOM 7046 CA LYS N 545 47.162 -95.898 48.993 1.00 90.65 C ATOM 7047 CA GLU N 546 50.127 -94.186 47.328 1.00 90.29 C ATOM 7048 CA SER N 547 52.572 -97.016 48.071 1.00 89.83 C ATOM 7049 CA ALA N 548 50.080 -99.842 47.506 1.00 88.02 C ATOM 7050 CA GLY N 549 51.022-102.606 45.072 1.00 91.90 C ATOM 7051 CA ALA N 550 49.283-103.784 41.908 1.00 87.30 C ATOM 7052 CA SER N 551 48.475-107.452 42.552 1.00101.96 C ATOM 7053 CA ASN N 552 49.305-108.410 46.143 1.00100.15 C ATOM 7054 CA THR N 553 48.497-105.716 48.719 1.00107.43 C ATOM 7055 CA ALA N 554 46.556-106.298 51.941 1.00 98.94 C ATOM 7056 CA LEU N 555 43.909-104.299 53.806 1.00 98.55 C ATOM 7057 CA ASP N 556 46.452-101.906 55.311 1.00105.74 C ATOM 7058 CA ASN N 557 47.302-100.729 51.789 1.00 99.60 C ATOM 7059 CA VAL N 558 43.785 -99.982 50.533 1.00 97.17 C ATOM 7060 CA MET N 559 40.861 -97.713 51.397 1.00 87.29 C ATOM 7061 CA ILE N 560 37.309 -99.059 51.263 1.00 87.20 C ATOM 7062 CA THR N 561 34.407 -96.613 51.055 1.00 83.03 C ATOM 7063 CA ASP N 562 31.436 -97.054 53.387 1.00 85.40 C ATOM 7064 CA GLU N 563 28.066 -96.358 51.758 1.00 91.45 C ATOM 7065 CA GLU N 564 26.079 -95.959 54.977 1.00 89.40 C ATOM 7066 CA GLU N 565 23.937 -92.819 54.723 1.00 92.18 C ATOM 7067 CA ILE N 566 21.766 -94.792 52.292 1.00 86.29 C ATOM 7068 CA LYS N 567 20.326 -97.375 54.686 1.00 88.94 C ATOM 7069 CA ALA N 568 17.260 -95.142 54.998 1.00 84.03 C ATOM 7070 CA THR N 569 16.084 -95.631 51.409 1.00 83.88 C ATOM 7071 CA ASN N 570 18.179 -98.387 49.837 1.00 85.33 C ATOM 7072 CA PRO N 571 18.451-102.038 50.968 1.00 88.55 C ATOM 7073 CA VAL N 572 21.610-103.792 52.159 1.00 96.50 C ATOM 7074 CA ALA N 573 23.821-105.217 49.402 1.00 94.69 C ATOM 7075 CA THR N 574 24.482-108.447 51.318 1.00 85.95 C ATOM 7076 CA GLU N 575 21.069-109.266 52.791 1.00 97.72 C ATOM 7077 CA ARG N 576 17.797-110.038 51.008 1.00 97.82 C ATOM 7078 CA PHE N 577 15.343-107.536 49.543 1.00 95.18 C ATOM 7079 CA GLY N 578 12.329-109.200 51.136 1.00 91.80 C ATOM 7080 CA THR N 579 10.014-112.215 51.031 1.00 97.06 C ATOM 7081 CA VAL N 580 7.360-113.268 48.511 1.00 97.61 C ATOM 7082 CA ALA N 581 4.578-115.868 48.459 1.00 90.07 C ATOM 7083 CA VAL N 582 5.091-118.863 46.169 1.00 90.67 C ATOM 7084 CA ASN N 583 1.765-120.708 46.437 1.00 92.73 C ATOM 7085 CA LEU N 584 -1.816-120.808 47.734 1.00104.19 C ATOM 7086 CA GLN N 585 -3.219-122.184 50.997 1.00109.83 C ATOM 7087 CA SER N 586 -6.226-124.178 49.779 1.00123.87 C ATOM 7088 CA SER N 587 -5.813-127.053 52.250 1.00128.64 C ATOM 7089 CA SER N 588 -2.125-126.836 51.326 1.00117.85 C ATOM 7090 CA THR N 589 0.597-126.390 53.942 1.00120.72 C ATOM 7091 CA ASP N 590 1.133-122.652 53.530 1.00109.30 C ATOM 7092 CA PRO N 591 2.875-120.360 53.201 1.00113.47 C ATOM 7093 CA ALA N 592 5.817-120.359 50.790 1.00103.31 C ATOM 7094 CA THR N 593 7.522-117.061 51.617 1.00 97.98 C ATOM 7095 CA GLY N 594 10.720-117.098 49.564 1.00 89.84 C ATOM 7096 CA ASP N 595 13.674-114.730 49.882 1.00 95.15 C ATOM 7097 CA VAL N 596 14.290-112.126 47.179 1.00 94.81 C ATOM 7098 CA HIS N 597 17.859-111.576 45.997 1.00 91.68 C ATOM 7099 CA VAL N 598 17.065-109.472 42.934 1.00 94.74 C ATOM 7100 CA MET N 599 14.318-106.892 42.399 1.00 97.76 C ATOM 7101 CA GLY N 600 14.345-103.721 40.305 1.00 90.51 C ATOM 7102 CA ALA N 601 11.489-101.439 39.248 1.00 85.35 C ATOM 7103 CA LEU N 602 8.013-101.536 40.797 1.00 93.74 C ATOM 7104 CA PRO N 603 5.942 -98.309 40.786 1.00 82.77 C ATOM 7105 CA GLY N 604 6.535 -96.518 44.084 1.00 77.78 C ATOM 7106 CA MET N 605 10.250 -97.131 44.599 1.00 86.47 C ATOM 7107 CA VAL N 606 12.471 -94.452 46.138 1.00 82.25 C ATOM 7108 CA TRP N 607 16.253 -94.618 46.449 1.00 79.53 C ATOM 7109 CA GLN N 608 19.496 -92.672 46.816 1.00 83.06 C ATOM 7110 CA ASP N 609 22.472 -92.917 44.466 1.00 82.22 C ATOM 7111 CA ARG N 610 26.136 -93.697 45.117 1.00 77.46 C ATOM 7112 CA ASP N 611 28.057 -90.902 46.838 1.00 81.60 C ATOM 7113 CA VAL N 612 31.026 -89.239 45.150 1.00 82.08 C ATOM 7114 CA TYR N 613 34.499 -88.974 46.678 1.00 78.83 C ATOM 7115 CA LEU N 614 37.413 -86.532 46.683 1.00 74.43 C ATOM 7116 CA GLN N 615 39.527 -88.935 44.617 1.00 85.79 C ATOM 7117 CA GLY N 616 36.459 -90.395 42.926 1.00 81.15 C ATOM 7118 CA PRO N 617 35.189 -90.010 39.336 1.00 74.79 C ATOM 7119 CA ILE N 618 33.203 -86.983 38.152 1.00 75.82 C ATOM 7120 CA TRP N 619 31.301 -87.601 34.920 1.00 74.13 C ATOM 7121 CA ALA N 620 30.673 -90.403 32.432 1.00 65.44 C ATOM 7122 CA LYS N 621 29.329 -90.504 28.878 1.00 74.51 C ATOM 7123 CA ILE N 622 25.866 -92.064 28.780 1.00 76.84 C ATOM 7124 CA PRO N 623 25.933 -94.760 26.052 1.00 82.16 C ATOM 7125 CA HIS N 624 23.873 -93.745 23.012 1.00 77.82 C ATOM 7126 CA THR N 625 21.187 -96.408 22.625 1.00 87.34 C ATOM 7127 CA ASP N 626 17.419 -96.751 22.255 1.00 83.82 C ATOM 7128 CA GLY N 627 16.858 -96.510 25.994 1.00 86.01 C ATOM 7129 CA HIS N 628 18.256 -96.524 29.516 1.00 82.70 C ATOM 7130 CA PHE N 629 17.184 -96.191 33.151 1.00 83.40 C ATOM 7131 CA HIS N 630 18.215 -93.553 35.697 1.00 69.56 C ATOM 7132 CA PRO N 631 21.466 -93.064 33.707 1.00 68.54 C ATOM 7133 CA SER N 632 23.408 -92.373 36.909 1.00 75.05 C ATOM 7134 CA PRO N 633 26.996 -93.640 36.502 1.00 80.15 C ATOM 7135 CA LEU N 634 27.185 -96.697 38.767 1.00 80.61 C ATOM 7136 CA MET N 635 30.675 -95.628 39.813 1.00 74.12 C ATOM 7137 CA GLY N 636 29.075 -92.388 40.968 1.00 85.64 C ATOM 7138 CA GLY N 637 29.091 -88.850 39.613 1.00 71.34 C ATOM 7139 CA PHE N 638 27.089 -87.392 36.736 1.00 82.94 C ATOM 7140 CA GLY N 639 25.733 -88.969 33.556 1.00 72.11 C ATOM 7141 CA LEU N 640 26.257 -86.739 30.531 1.00 75.14 C ATOM 7142 CA LYS N 641 24.896 -87.338 27.034 1.00 75.95 C ATOM 7143 CA HIS N 642 27.500 -84.814 25.927 1.00 77.95 C ATOM 7144 CA PRO N 643 30.353 -84.875 28.491 1.00 80.61 C ATOM 7145 CA PRO N 644 33.623 -82.894 28.311 1.00 70.59 C ATOM 7146 CA PRO N 645 35.114 -84.047 24.976 1.00 83.20 C ATOM 7147 CA GLN N 646 38.396 -85.941 24.765 1.00 79.00 C ATOM 7148 CA ILE N 647 41.466 -83.742 24.327 1.00 76.24 C ATOM 7149 CA LEU N 648 44.106 -85.598 22.318 1.00 77.93 C ATOM 7150 CA ILE N 649 47.751 -84.563 22.024 1.00 71.12 C ATOM 7151 CA LYS N 650 50.644 -85.921 19.946 1.00 78.66 C ATOM 7152 CA ASN N 651 54.281 -85.106 19.183 1.00 77.13 C ATOM 7153 CA THR N 652 54.882 -84.436 15.493 1.00 74.17 C ATOM 7154 CA PRO N 653 57.390 -86.967 14.087 1.00 79.11 C ATOM 7155 CA VAL N 654 60.667 -85.483 12.856 1.00 80.31 C ATOM 7156 CA PRO N 655 62.368 -87.822 10.337 1.00 87.58 C ATOM 7157 CA ALA N 656 66.142 -88.213 10.655 1.00 87.48 C ATOM 7158 CA ASN N 657 68.562 -87.790 7.751 1.00 91.31 C ATOM 7159 CA PRO N 658 67.139 -89.583 4.669 1.00 90.92 C ATOM 7160 CA PRO N 659 69.232 -91.407 2.012 1.00 91.73 C ATOM 7161 CA ALA N 660 70.680 -89.821 -1.134 1.00 81.30 C ATOM 7162 CA GLU N 661 68.397 -91.702 -3.523 1.00 85.91 C ATOM 7163 CA PHE N 662 64.646 -92.377 -3.513 1.00 94.76 C ATOM 7164 CA SER N 663 63.090 -95.330 -1.679 1.00 91.73 C ATOM 7165 CA ALA N 664 59.325 -95.883 -1.695 1.00 86.49 C ATOM 7166 CA THR N 665 59.719 -97.996 1.448 1.00 91.02 C ATOM 7167 CA LYS N 666 57.943 -96.849 4.609 1.00 84.74 C ATOM 7168 CA PHE N 667 60.144 -94.329 6.418 1.00 89.23 C ATOM 7169 CA ALA N 668 61.304 -95.452 9.864 1.00 86.88 C ATOM 7170 CA SER N 669 64.285 -93.270 10.798 1.00 89.08 C ATOM 7171 CA PHE N 670 62.890 -90.688 13.218 1.00 89.37 C ATOM 7172 CA ILE N 671 64.572 -88.299 15.648 1.00 85.22 C ATOM 7173 CA THR N 672 63.608 -89.281 19.190 1.00 93.91 C ATOM 7174 CA GLN N 673 62.154 -86.362 21.144 1.00 96.54 C ATOM 7175 CA TYR N 674 59.563 -85.486 23.787 1.00 86.54 C ATOM 7176 CA SER N 675 57.617 -82.444 24.974 1.00 83.17 C ATOM 7177 CA THR N 676 56.549 -80.747 28.200 1.00 81.29 C ATOM 7178 CA GLY N 677 54.354 -77.845 29.257 1.00 75.86 C ATOM 7179 CA GLN N 678 51.662 -76.564 31.594 1.00 77.37 C ATOM 7180 CA VAL N 679 47.889 -76.941 31.410 1.00 73.46 C ATOM 7181 CA SER N 680 45.076 -74.970 33.025 1.00 71.93 C ATOM 7182 CA VAL N 681 41.546 -76.131 33.801 1.00 77.40 C ATOM 7183 CA GLU N 682 38.798 -73.839 35.085 1.00 81.05 C ATOM 7184 CA ILE N 683 35.430 -75.172 36.226 1.00 80.68 C ATOM 7185 CA GLU N 684 32.452 -73.275 37.615 1.00 84.39 C ATOM 7186 CA TRP N 685 30.380 -75.300 40.071 1.00 71.35 C ATOM 7187 CA GLU N 686 26.809 -74.376 40.968 1.00 79.04 C ATOM 7188 CA LEU N 687 26.047 -74.980 44.638 1.00 74.36 C ATOM 7189 CA GLN N 688 22.779 -75.522 46.485 1.00 80.07 C ATOM 7190 CA LYS N 689 22.688 -73.947 49.943 1.00 82.04 C ATOM 7191 CA GLU N 690 20.949 -75.864 52.735 1.00 92.00 C ATOM 7192 CA ASN N 691 17.671 -74.760 54.312 1.00 84.71 C ATOM 7193 CA SER N 692 17.051 -76.795 57.458 1.00 87.30 C ATOM 7194 CA LYS N 693 15.338 -75.732 60.677 1.00 81.53 C ATOM 7195 CA ARG N 694 17.098 -78.601 62.438 1.00 79.61 C ATOM 7196 CA TRP N 695 17.737 -77.514 66.024 1.00 78.63 C ATOM 7197 CA ASN N 696 20.527 -79.874 67.092 1.00 77.37 C ATOM 7198 CA PRO N 697 24.050 -79.620 65.593 1.00 79.42 C ATOM 7199 CA GLU N 698 25.054 -81.463 62.413 1.00 84.63 C ATOM 7200 CA VAL N 699 27.734 -84.049 61.665 1.00 76.79 C ATOM 7201 CA GLN N 700 30.800 -82.402 60.128 1.00 81.16 C ATOM 7202 CA TYR N 701 34.006 -83.794 58.658 1.00 82.15 C ATOM 7203 CA THR N 702 36.890 -82.618 60.828 1.00 83.99 C ATOM 7204 CA SER N 703 40.560 -83.295 61.511 1.00 84.24 C ATOM 7205 CA ASN N 704 41.764 -85.024 64.672 1.00 93.60 C ATOM 7206 CA TYR N 705 42.671 -82.061 66.872 1.00 89.29 C ATOM 7207 CA ALA N 706 44.813 -84.489 68.865 1.00 88.99 C ATOM 7208 CA LYS N 707 48.611 -84.424 68.717 1.00 91.80 C ATOM 7209 CA SER N 708 50.133 -86.249 65.738 1.00 90.09 C ATOM 7210 CA ALA N 709 53.477 -86.725 63.980 1.00 94.99 C ATOM 7211 CA ASN N 710 51.922 -86.427 60.520 1.00 93.11 C ATOM 7212 CA VAL N 711 49.452 -83.811 59.301 1.00 96.30 C ATOM 7213 CA ASP N 712 46.661 -85.232 57.147 1.00 89.78 C ATOM 7214 CA PHE N 713 46.914 -84.560 53.406 1.00 90.23 C ATOM 7215 CA THR N 714 50.480 -83.252 53.393 1.00 86.70 C ATOM 7216 CA VAL N 715 53.982 -84.458 52.553 1.00 89.83 C ATOM 7217 CA ASP N 716 56.464 -86.611 54.460 1.00 94.59 C ATOM 7218 CA ASN N 717 60.157 -85.975 55.106 1.00 95.01 C ATOM 7219 CA ASN N 718 60.890 -87.586 51.736 1.00 96.06 C ATOM 7220 CA GLY N 719 58.432 -85.241 50.048 1.00 99.80 C ATOM 7221 CA LEU N 720 55.408 -87.270 48.988 1.00 88.79 C ATOM 7222 CA TYR N 721 51.742 -86.259 48.994 1.00 84.48 C ATOM 7223 CA THR N 722 49.468 -88.843 50.605 1.00 84.82 C ATOM 7224 CA GLU N 723 45.688 -88.859 50.997 1.00 83.31 C ATOM 7225 CA PRO N 724 44.855 -90.356 54.437 1.00 77.65 C ATOM 7226 CA ARG N 725 41.400 -91.623 53.432 1.00 86.98 C ATOM 7227 CA PRO N 726 38.501 -91.166 50.974 1.00 91.56 C ATOM 7228 CA ILE N 727 35.854 -88.552 51.795 1.00 87.66 C ATOM 7229 CA GLY N 728 32.139 -88.711 51.045 1.00 83.93 C ATOM 7230 CA THR N 729 29.819 -85.717 50.733 1.00 81.12 C ATOM 7231 CA ARG N 730 26.882 -86.692 52.934 1.00 81.94 C ATOM 7232 CA TYR N 731 27.160 -85.028 56.344 1.00 81.32 C ATOM 7233 CA LEU N 732 24.330 -82.487 56.476 1.00 84.45 C ATOM 7234 CA THR N 733 20.768 -83.675 57.088 1.00 84.81 C ATOM 7235 CA ARG N 734 17.343 -83.197 55.502 1.00 78.74 C ATOM 7236 CA PRO N 735 13.856 -84.561 56.269 1.00 75.44 C ATOM 7237 CA LEU N 736 12.839 -87.396 53.940 1.00 82.83 C TER 7238 LEU N 736 ATOM 7239 CA VAL O 221 -26.321 -88.546 -11.470 1.00 89.05 C ATOM 7240 CA GLY O 222 -22.879 -89.795 -10.469 1.00 85.11 C ATOM 7241 CA ASN O 223 -22.511 -87.487 -7.487 1.00 80.03 C ATOM 7242 CA ALA O 224 -23.587 -88.142 -3.898 1.00 79.23 C ATOM 7243 CA SER O 225 -26.617 -86.107 -2.836 1.00 72.22 C ATOM 7244 CA GLY O 226 -25.666 -86.137 0.847 1.00 75.71 C ATOM 7245 CA ASN O 227 -23.527 -87.659 3.594 1.00 81.02 C ATOM 7246 CA TRP O 228 -24.191 -89.987 6.525 1.00 84.07 C ATOM 7247 CA HIS O 229 -24.833 -87.621 9.431 1.00 86.50 C ATOM 7248 CA CYS O 230 -25.528 -89.614 12.597 1.00 85.07 C ATOM 7249 CA ASP O 231 -24.180 -88.693 16.034 1.00 80.90 C ATOM 7250 CA SER O 232 -24.888 -87.002 19.368 1.00 84.67 C ATOM 7251 CA THR O 233 -23.420 -83.864 20.939 1.00 79.77 C ATOM 7252 CA TRP O 234 -23.684 -82.847 24.594 1.00 84.13 C ATOM 7253 CA LEU O 235 -23.520 -79.101 25.233 1.00 85.21 C ATOM 7254 CA GLY O 236 -24.165 -78.100 28.836 1.00 85.04 C ATOM 7255 CA ASP O 237 -27.880 -77.316 28.888 1.00 84.43 C ATOM 7256 CA ARG O 238 -28.548 -78.683 25.400 1.00 83.08 C ATOM 7257 CA VAL O 239 -28.109 -81.905 23.434 1.00 76.93 C ATOM 7258 CA ILE O 240 -28.250 -82.484 19.682 1.00 78.16 C ATOM 7259 CA THR O 241 -29.166 -85.866 18.208 1.00 75.34 C ATOM 7260 CA THR O 242 -28.812 -86.695 14.519 1.00 83.85 C ATOM 7261 CA SER O 243 -30.041 -89.974 13.030 1.00 84.47 C ATOM 7262 CA THR O 244 -29.731 -91.437 9.534 1.00 81.89 C ATOM 7263 CA ARG O 245 -31.435 -94.547 8.162 1.00 81.43 C ATOM 7264 CA THR O 246 -31.806 -96.274 4.798 1.00 77.99 C ATOM 7265 CA TRP O 247 -35.400 -96.456 3.582 1.00 77.98 C ATOM 7266 CA ALA O 248 -37.297 -98.323 0.862 1.00 80.55 C ATOM 7267 CA LEU O 249 -40.586 -97.349 -0.782 1.00 83.18 C ATOM 7268 CA PRO O 250 -42.703 -99.651 -3.002 1.00 89.09 C ATOM 7269 CA THR O 251 -45.668 -98.605 -5.149 1.00 84.27 C ATOM 7270 CA TYR O 252 -48.875 -98.710 -3.103 1.00 84.87 C ATOM 7271 CA ASN O 253 -52.370 -99.549 -4.355 1.00 83.92 C ATOM 7272 CA ASN O 254 -50.938 -99.546 -7.875 1.00 86.58 C ATOM 7273 CA HIS O 255 -51.073 -95.742 -8.060 1.00 81.74 C ATOM 7274 CA LEU O 256 -54.703 -95.783 -6.913 1.00 82.85 C ATOM 7275 CA TYR O 257 -56.906 -94.334 -4.186 1.00 85.24 C ATOM 7276 CA LYS O 258 -59.325 -96.857 -2.687 1.00 87.24 C ATOM 7277 CA GLN O 259 -62.443 -96.594 -0.535 1.00 88.18 C ATOM 7278 CA ILE O 260 -62.192 -98.774 2.570 1.00 88.89 C ATOM 7279 CA SER O 261 -64.667 -99.691 5.309 1.00 98.79 C ATOM 7280 CA SER O 262 -65.842-102.405 7.698 1.00102.65 C ATOM 7281 CA ALA O 263 -68.631-103.274 5.263 1.00105.33 C ATOM 7282 CA SER O 264 -69.105-107.022 4.825 1.00106.08 C ATOM 7283 CA THR O 265 -66.683-108.130 7.543 1.00105.55 C ATOM 7284 CA GLY O 266 -66.618-109.337 11.144 1.00102.43 C ATOM 7285 CA ALA O 267 -69.024-106.448 11.692 1.00105.30 C ATOM 7286 CA SER O 268 -69.245-105.424 15.356 1.00 97.84 C ATOM 7287 CA ASN O 269 -70.869-102.007 15.766 1.00106.89 C ATOM 7288 CA ASP O 270 -67.864-101.005 17.877 1.00 94.06 C ATOM 7289 CA ASN O 271 -65.264-101.612 15.167 1.00 90.14 C ATOM 7290 CA HIS O 272 -66.894-100.019 12.123 1.00 93.84 C ATOM 7291 CA TYR O 273 -64.797 -97.600 10.075 1.00 96.71 C ATOM 7292 CA PHE O 274 -64.847 -95.613 6.834 1.00 95.42 C ATOM 7293 CA GLY O 275 -61.819 -94.083 5.131 1.00 83.02 C ATOM 7294 CA TYR O 276 -59.530 -94.224 2.110 1.00 82.32 C ATOM 7295 CA SER O 277 -56.207 -95.750 1.060 1.00 84.27 C ATOM 7296 CA THR O 278 -53.629 -93.534 -0.652 1.00 87.22 C ATOM 7297 CA PRO O 279 -50.711 -94.579 -2.901 1.00 82.33 C ATOM 7298 CA TRP O 280 -48.550 -92.381 -0.658 1.00 81.68 C ATOM 7299 CA GLY O 281 -46.040 -93.296 2.031 1.00 77.26 C ATOM 7300 CA TYR O 282 -44.908 -91.250 5.021 1.00 82.09 C ATOM 7301 CA PHE O 283 -41.848 -90.706 7.213 1.00 75.10 C ATOM 7302 CA ASP O 284 -42.319 -91.102 10.962 1.00 78.27 C ATOM 7303 CA PHE O 285 -39.910 -90.872 13.886 1.00 84.95 C ATOM 7304 CA ASN O 286 -42.316 -90.321 16.772 1.00 80.67 C ATOM 7305 CA ARG O 287 -40.350 -92.875 18.796 1.00 79.20 C ATOM 7306 CA PHE O 288 -37.599 -91.795 21.200 1.00 81.98 C ATOM 7307 CA HIS O 289 -35.207 -94.607 20.297 1.00 83.40 C ATOM 7308 CA CYS O 290 -35.170 -93.139 16.786 1.00 82.08 C ATOM 7309 CA HIS O 291 -32.923 -90.364 18.087 1.00 75.68 C ATOM 7310 CA PHE O 292 -31.369 -91.187 21.460 1.00 78.61 C ATOM 7311 CA SER O 293 -29.075 -94.170 21.906 1.00 84.28 C ATOM 7312 CA PRO O 294 -29.350 -96.437 24.971 1.00 81.69 C ATOM 7313 CA ARG O 295 -26.240 -94.777 26.429 1.00 76.80 C ATOM 7314 CA ASP O 296 -27.517 -91.308 25.542 1.00 83.77 C ATOM 7315 CA TRP O 297 -30.900 -92.166 27.035 1.00 81.97 C ATOM 7316 CA GLN O 298 -29.000 -93.100 30.193 1.00 81.08 C ATOM 7317 CA ARG O 299 -27.007 -89.863 30.384 1.00 75.81 C ATOM 7318 CA LEU O 300 -30.223 -87.889 29.998 1.00 70.98 C ATOM 7319 CA ILE O 301 -31.972 -89.839 32.758 1.00 86.24 C ATOM 7320 CA ASN O 302 -29.329 -89.967 35.484 1.00 79.46 C ATOM 7321 CA ASN O 303 -28.453 -86.272 35.240 1.00 79.31 C ATOM 7322 CA ASN O 304 -31.489 -84.231 34.176 1.00 75.85 C ATOM 7323 CA TRP O 305 -34.701 -83.213 35.950 1.00 78.50 C ATOM 7324 CA GLY O 306 -36.341 -82.545 32.592 1.00 77.92 C ATOM 7325 CA PHE O 307 -36.015 -82.022 28.849 1.00 74.02 C ATOM 7326 CA ARG O 308 -37.901 -80.819 25.772 1.00 77.04 C ATOM 7327 CA PRO O 309 -37.741 -80.631 21.954 1.00 74.09 C ATOM 7328 CA LYS O 310 -36.518 -77.395 20.351 1.00 78.57 C ATOM 7329 CA ARG O 311 -35.512 -77.418 16.682 1.00 79.01 C ATOM 7330 CA LEU O 312 -35.814 -79.924 13.843 1.00 78.94 C ATOM 7331 CA ASN O 313 -33.873 -80.519 10.632 1.00 74.64 C ATOM 7332 CA PHE O 314 -35.092 -83.068 8.092 1.00 75.25 C ATOM 7333 CA LYS O 315 -33.005 -84.239 5.135 1.00 76.25 C ATOM 7334 CA LEU O 316 -33.863 -86.508 2.212 1.00 63.97 C ATOM 7335 CA PHE O 317 -31.042 -87.505 -0.130 1.00 74.16 C ATOM 7336 CA ASN O 318 -29.427 -90.151 -2.339 1.00 73.06 C ATOM 7337 CA ILE O 319 -32.638 -90.956 -4.198 1.00 77.15 C ATOM 7338 CA GLN O 320 -32.361 -94.329 -5.921 1.00 78.85 C ATOM 7339 CA VAL O 321 -35.316 -95.270 -8.120 1.00 84.03 C ATOM 7340 CA LYS O 322 -35.087 -98.923 -9.157 1.00 95.85 C ATOM 7341 CA GLU O 323 -37.111-100.520 -11.953 1.00 99.69 C ATOM 7342 CA VAL O 324 -38.064-104.198 -11.723 1.00103.10 C ATOM 7343 CA THR O 325 -39.261-106.754 -14.281 1.00110.80 C ATOM 7344 CA THR O 326 -39.936-110.496 -14.085 1.00128.42 C ATOM 7345 CA ASN O 327 -40.399-113.305 -16.616 1.00138.59 C ATOM 7346 CA ASP O 328 -40.435-117.108 -16.515 1.00140.99 C ATOM 7347 CA GLY O 329 -38.895-117.126 -13.043 1.00132.91 C ATOM 7348 CA VAL O 330 -36.233-114.637 -14.085 1.00131.71 C ATOM 7349 CA THR O 331 -36.335-111.485 -11.958 1.00119.56 C ATOM 7350 CA THR O 332 -33.989-108.652 -12.926 1.00109.12 C ATOM 7351 CA ILE O 333 -33.800-105.183 -11.373 1.00 97.29 C ATOM 7352 CA ALA O 334 -32.522-102.111 -13.224 1.00100.86 C ATOM 7353 CA ASN O 335 -32.008 -98.373 -12.732 1.00 93.15 C ATOM 7354 CA ASN O 336 -34.583 -95.928 -14.066 1.00 88.91 C ATOM 7355 CA LEU O 337 -32.301 -92.889 -14.035 1.00 76.78 C ATOM 7356 CA THR O 338 -34.955 -90.670 -15.616 1.00 73.01 C ATOM 7357 CA SER O 339 -37.487 -91.292 -12.843 1.00 87.23 C ATOM 7358 CA THR O 340 -38.808 -89.071 -10.056 1.00 73.93 C ATOM 7359 CA VAL O 341 -40.237 -89.476 -6.563 1.00 78.19 C ATOM 7360 CA GLN O 342 -42.621 -86.864 -5.174 1.00 81.65 C ATOM 7361 CA VAL O 343 -42.328 -85.376 -1.682 1.00 75.88 C ATOM 7362 CA PHE O 344 -44.174 -82.692 0.269 1.00 76.54 C ATOM 7363 CA SER O 345 -44.805 -81.574 3.846 1.00 83.05 C ATOM 7364 CA ASP O 346 -48.275 -80.926 5.239 1.00 85.13 C ATOM 7365 CA SER O 347 -47.046 -77.856 7.115 1.00 86.69 C ATOM 7366 CA GLU O 348 -50.572 -76.447 7.280 1.00 86.78 C ATOM 7367 CA TYR O 349 -52.093 -79.528 8.911 1.00 81.61 C ATOM 7368 CA GLN O 350 -54.686 -79.748 6.145 1.00 80.45 C ATOM 7369 CA LEU O 351 -54.413 -83.536 5.967 1.00 79.33 C ATOM 7370 CA PRO O 352 -55.528 -86.035 8.654 1.00 79.01 C ATOM 7371 CA TYR O 353 -52.727 -86.370 11.221 1.00 76.52 C ATOM 7372 CA VAL O 354 -51.957 -90.042 11.876 1.00 81.22 C ATOM 7373 CA LEU O 355 -48.769 -89.765 13.943 1.00 86.53 C ATOM 7374 CA GLY O 356 -50.652 -89.420 17.222 1.00 87.09 C ATOM 7375 CA SER O 357 -51.452 -93.129 17.089 1.00 88.32 C ATOM 7376 CA ALA O 358 -48.483 -95.266 18.143 1.00 80.09 C ATOM 7377 CA HIS O 359 -48.057 -97.060 14.813 1.00 80.27 C ATOM 7378 CA GLN O 360 -45.114 -99.012 13.428 1.00 86.98 C ATOM 7379 CA GLY O 361 -42.849 -98.120 10.514 1.00 89.80 C ATOM 7380 CA CYS O 362 -40.713 -95.533 12.268 1.00 82.05 C ATOM 7381 CA LEU O 363 -36.945 -95.245 11.929 1.00 88.35 C ATOM 7382 CA PRO O 364 -35.231 -98.419 13.220 1.00 71.69 C ATOM 7383 CA PRO O 365 -33.659 -97.943 16.678 1.00 80.24 C ATOM 7384 CA PHE O 366 -30.575 -99.621 15.206 1.00 81.19 C ATOM 7385 CA PRO O 367 -28.729 -97.447 12.635 1.00 75.86 C ATOM 7386 CA ALA O 368 -27.591-100.352 10.438 1.00 84.69 C ATOM 7387 CA ASP O 369 -31.180-101.564 10.033 1.00 82.16 C ATOM 7388 CA VAL O 370 -33.209-100.859 6.893 1.00 68.35 C ATOM 7389 CA PHE O 371 -36.934-100.076 6.964 1.00 79.75 C ATOM 7390 CA MET O 372 -39.912 -99.573 4.661 1.00 76.19 C ATOM 7391 CA ILE O 373 -42.033 -96.439 4.399 1.00 78.21 C ATOM 7392 CA PRO O 374 -45.489 -96.971 5.968 1.00 81.61 C ATOM 7393 CA GLN O 375 -48.507 -96.436 3.709 1.00 82.88 C ATOM 7394 CA TYR O 376 -50.743 -93.441 4.402 1.00 78.05 C ATOM 7395 CA GLY O 377 -54.397 -94.040 5.234 1.00 81.10 C ATOM 7396 CA TYR O 378 -57.010 -91.828 6.875 1.00 80.70 C ATOM 7397 CA LEU O 379 -60.547 -92.100 8.255 1.00 81.88 C ATOM 7398 CA THR O 380 -63.623 -89.864 8.263 1.00 89.05 C ATOM 7399 CA LEU O 381 -67.138 -89.542 9.693 1.00 88.37 C ATOM 7400 CA ASN O 382 -68.488 -93.093 9.589 1.00 96.79 C ATOM 7401 CA ASN O 383 -71.945 -94.440 10.406 1.00101.83 C ATOM 7402 CA GLY O 384 -71.520 -98.192 10.797 1.00 92.72 C ATOM 7403 CA SER O 385 -69.525 -99.119 7.701 1.00102.93 C ATOM 7404 CA GLN O 386 -71.452 -96.323 5.992 1.00 94.87 C ATOM 7405 CA ALA O 387 -70.294 -92.717 5.612 1.00 90.81 C ATOM 7406 CA VAL O 388 -72.340 -89.525 5.851 1.00 90.30 C ATOM 7407 CA GLY O 389 -72.552 -86.386 3.729 1.00 85.62 C ATOM 7408 CA ARG O 390 -70.226 -84.346 5.918 1.00 83.06 C ATOM 7409 CA SER O 391 -67.417 -86.859 5.390 1.00 91.50 C ATOM 7410 CA SER O 392 -64.152 -85.713 3.809 1.00 85.41 C ATOM 7411 CA PHE O 393 -62.156 -87.282 0.977 1.00 80.50 C ATOM 7412 CA TYR O 394 -58.665 -85.856 0.497 1.00 81.86 C ATOM 7413 CA CYS O 395 -56.430 -86.163 -2.562 1.00 82.43 C ATOM 7414 CA LEU O 396 -52.699 -85.869 -1.885 1.00 87.97 C ATOM 7415 CA GLU O 397 -52.179 -85.206 -5.594 1.00 83.27 C ATOM 7416 CA TYR O 398 -53.938 -81.874 -5.084 1.00 85.38 C ATOM 7417 CA PHE O 399 -50.918 -80.707 -3.084 1.00 76.57 C ATOM 7418 CA PRO O 400 -47.877 -78.970 -4.594 1.00 81.71 C ATOM 7419 CA SER O 401 -45.023 -81.467 -4.275 1.00 82.11 C ATOM 7420 CA GLN O 402 -41.322 -81.447 -5.134 1.00 79.88 C ATOM 7421 CA MET O 403 -40.281 -84.065 -7.689 1.00 77.84 C ATOM 7422 CA LEU O 404 -36.799 -85.534 -7.249 1.00 76.85 C ATOM 7423 CA ARG O 405 -34.540 -87.505 -9.580 1.00 72.79 C ATOM 7424 CA THR O 406 -31.507 -89.588 -8.620 1.00 73.52 C ATOM 7425 CA GLY O 407 -29.382 -86.457 -8.242 1.00 77.33 C ATOM 7426 CA ASN O 408 -31.869 -84.385 -6.254 1.00 65.66 C ATOM 7427 CA ASN O 409 -32.656 -83.966 -2.555 1.00 71.54 C ATOM 7428 CA PHE O 410 -35.129 -82.488 -0.065 1.00 65.05 C ATOM 7429 CA THR O 411 -34.533 -80.462 3.093 1.00 76.60 C ATOM 7430 CA PHE O 412 -36.895 -79.082 5.736 1.00 66.66 C ATOM 7431 CA SER O 413 -36.644 -77.228 9.051 1.00 69.09 C ATOM 7432 CA TYR O 414 -39.147 -77.111 11.917 1.00 71.52 C ATOM 7433 CA THR O 415 -39.385 -75.293 15.250 1.00 68.97 C ATOM 7434 CA PHE O 416 -41.132 -76.941 18.197 1.00 71.40 C ATOM 7435 CA GLU O 417 -43.563 -74.729 20.095 1.00 81.47 C ATOM 7436 CA ASP O 418 -43.046 -73.838 23.759 1.00 90.06 C ATOM 7437 CA VAL O 419 -43.986 -76.768 26.003 1.00 84.82 C ATOM 7438 CA PRO O 420 -43.263 -77.745 29.644 1.00 74.48 C ATOM 7439 CA PHE O 421 -40.309 -80.012 30.444 1.00 79.42 C ATOM 7440 CA HIS O 422 -40.971 -83.721 30.906 1.00 90.06 C ATOM 7441 CA SER O 423 -40.820 -84.971 34.491 1.00 82.67 C ATOM 7442 CA SER O 424 -37.558 -86.907 34.628 1.00 76.90 C ATOM 7443 CA TYR O 425 -37.686 -86.802 38.410 1.00 81.69 C ATOM 7444 CA ALA O 426 -39.311 -88.695 41.268 1.00 85.36 C ATOM 7445 CA HIS O 427 -40.776 -86.949 44.312 1.00 87.11 C ATOM 7446 CA SER O 428 -39.071 -87.436 47.678 1.00 86.59 C ATOM 7447 CA GLN O 429 -42.310 -86.748 49.549 1.00 80.81 C ATOM 7448 CA SER O 430 -45.892 -88.011 49.387 1.00 88.02 C ATOM 7449 CA LEU O 431 -48.676 -85.424 49.093 1.00 87.24 C ATOM 7450 CA ASP O 432 -50.129 -86.694 52.376 1.00 91.03 C ATOM 7451 CA ARG O 433 -46.763 -86.447 54.132 1.00 85.21 C ATOM 7452 CA LEU O 434 -45.464 -82.870 53.956 1.00 79.04 C ATOM 7453 CA MET O 435 -46.033 -81.531 57.475 1.00 81.34 C ATOM 7454 CA ASN O 436 -43.402 -81.327 60.207 1.00 83.00 C ATOM 7455 CA PRO O 437 -43.265 -84.578 62.231 1.00 86.53 C ATOM 7456 CA LEU O 438 -42.213 -82.613 65.328 1.00 85.71 C ATOM 7457 CA ILE O 439 -44.807 -79.854 65.627 1.00 83.93 C ATOM 7458 CA ASP O 440 -48.542 -79.941 66.320 1.00 90.55 C ATOM 7459 CA GLN O 441 -51.137 -77.873 64.472 1.00 80.19 C ATOM 7460 CA TYR O 442 -53.078 -74.897 65.816 1.00 86.44 C ATOM 7461 CA LEU O 443 -56.137 -76.393 64.124 1.00 89.53 C ATOM 7462 CA TYR O 444 -58.656 -78.755 65.713 1.00 93.38 C ATOM 7463 CA TYR O 445 -61.063 -81.399 64.426 1.00105.25 C ATOM 7464 CA LEU O 446 -63.840 -83.682 65.670 1.00104.92 C ATOM 7465 CA ASN O 447 -61.876 -86.381 67.495 1.00102.65 C ATOM 7466 CA ARG O 448 -64.564 -88.547 69.095 1.00107.25 C ATOM 7467 CA THR O 449 -68.351 -88.428 68.806 1.00111.77 C ATOM 7468 CA GLN O 450 -69.042 -91.476 70.977 1.00118.90 C ATOM 7469 CA ASN O 451 -67.485 -90.316 74.253 1.00124.19 C ATOM 7470 CA GLN O 452 -66.129 -93.136 76.399 1.00143.52 C ATOM 7471 CA SER O 453 -66.636 -92.998 80.166 1.00148.16 C ATOM 7472 CA GLY O 454 -68.075 -96.343 81.241 1.00145.14 C ATOM 7473 CA SER O 455 -71.614 -95.859 79.963 1.00143.69 C ATOM 7474 CA ALA O 456 -70.789 -97.766 76.773 1.00146.31 C ATOM 7475 CA GLN O 457 -72.337 -94.977 74.698 1.00131.84 C ATOM 7476 CA ASN O 458 -73.035 -91.355 75.627 1.00123.92 C ATOM 7477 CA LYS O 459 -72.887 -89.212 72.476 1.00119.44 C ATOM 7478 CA ASP O 460 -71.021 -85.977 73.273 1.00122.84 C ATOM 7479 CA LEU O 461 -68.615 -84.041 71.041 1.00106.20 C ATOM 7480 CA LEU O 462 -64.840 -83.893 71.516 1.00 97.60 C ATOM 7481 CA PHE O 463 -62.087 -82.256 69.461 1.00 98.65 C ATOM 7482 CA SER O 464 -58.305 -82.579 69.194 1.00106.25 C ATOM 7483 CA ARG O 465 -55.498 -80.815 67.323 1.00 97.98 C ATOM 7484 CA GLY O 466 -53.256 -82.453 64.731 1.00 93.46 C ATOM 7485 CA SER O 467 -50.038 -84.156 65.799 1.00 93.14 C ATOM 7486 CA PRO O 468 -47.283 -86.471 64.501 1.00 91.49 C ATOM 7487 CA ALA O 469 -49.255 -89.098 66.424 1.00 89.60 C ATOM 7488 CA GLY O 470 -52.129 -88.900 63.949 1.00 93.07 C ATOM 7489 CA MET O 471 -51.056 -87.609 60.547 1.00 90.10 C ATOM 7490 CA SER O 472 -53.935 -89.155 58.597 1.00 93.53 C ATOM 7491 CA VAL O 473 -56.327 -86.797 60.390 1.00 99.29 C ATOM 7492 CA GLN O 474 -54.381 -83.544 60.014 1.00 91.68 C ATOM 7493 CA PRO O 475 -55.759 -80.769 57.769 1.00 91.25 C ATOM 7494 CA LYS O 476 -53.907 -80.768 54.438 1.00 82.68 C ATOM 7495 CA ASN O 477 -53.883 -78.167 51.670 1.00 88.00 C ATOM 7496 CA TRP O 478 -54.095 -80.198 48.464 1.00 81.69 C ATOM 7497 CA LEU O 479 -55.626 -83.353 46.981 1.00 81.94 C ATOM 7498 CA PRO O 480 -54.249 -86.229 44.863 1.00 83.62 C ATOM 7499 CA GLY O 481 -54.785 -86.207 41.100 1.00 90.15 C ATOM 7500 CA PRO O 482 -57.937 -87.309 39.228 1.00 87.22 C ATOM 7501 CA CYS O 483 -58.944 -90.979 39.133 1.00103.24 C ATOM 7502 CA TYR O 484 -60.740 -93.375 36.795 1.00 85.89 C ATOM 7503 CA ARG O 485 -60.606 -96.797 38.439 1.00 91.98 C ATOM 7504 CA GLN O 486 -59.771 -99.863 36.357 1.00 90.62 C ATOM 7505 CA GLN O 487 -59.901-103.592 37.066 1.00 97.20 C ATOM 7506 CA ARG O 488 -56.866-105.337 38.557 1.00 94.28 C ATOM 7507 CA VAL O 489 -54.951-108.204 36.940 1.00 91.73 C ATOM 7508 CA SER O 490 -52.300-110.511 38.391 1.00101.68 C ATOM 7509 CA LYS O 491 -49.328-111.666 36.314 1.00100.77 C ATOM 7510 CA THR O 492 -49.773-115.138 37.796 1.00108.95 C ATOM 7511 CA LYS O 493 -52.774-116.643 36.004 1.00108.82 C ATOM 7512 CA THR O 494 -53.230-119.004 38.956 1.00112.20 C ATOM 7513 CA ASP O 495 -54.146-115.913 40.975 1.00109.28 C ATOM 7514 CA ASN O 496 -56.582-114.544 38.392 1.00107.29 C ATOM 7515 CA ASN O 497 -60.364-114.896 38.391 1.00102.32 C ATOM 7516 CA ASN O 498 -61.817-117.158 35.695 1.00106.49 C ATOM 7517 CA SER O 499 -63.784-116.166 32.563 1.00111.27 C ATOM 7518 CA ASN O 500 -62.870-113.718 29.792 1.00116.22 C ATOM 7519 CA PHE O 501 -63.477-110.288 31.328 1.00110.52 C ATOM 7520 CA THR O 502 -61.006-108.686 28.920 1.00 98.70 C ATOM 7521 CA TRP O 503 -63.889-106.840 27.264 1.00102.57 C ATOM 7522 CA THR O 504 -66.968-107.249 29.462 1.00105.66 C ATOM 7523 CA GLY O 505 -64.876-106.238 32.464 1.00 99.65 C ATOM 7524 CA ALA O 506 -62.536-103.562 31.122 1.00104.81 C ATOM 7525 CA SER O 507 -63.220 -99.841 31.515 1.00 98.01 C ATOM 7526 CA LYS O 508 -64.343 -97.982 28.395 1.00 91.88 C ATOM 7527 CA TYR O 509 -66.142 -94.840 27.238 1.00 90.03 C ATOM 7528 CA ASN O 510 -69.249 -94.533 25.061 1.00 93.04 C ATOM 7529 CA LEU O 511 -68.944 -92.265 22.023 1.00 89.36 C ATOM 7530 CA ASN O 512 -71.960 -92.002 19.712 1.00 94.40 C ATOM 7531 CA GLY O 513 -73.088 -95.586 20.249 1.00 95.34 C ATOM 7532 CA ARG O 514 -69.795 -97.318 19.501 1.00 95.40 C ATOM 7533 CA GLU O 515 -67.847 -97.529 22.760 1.00 92.91 C ATOM 7534 CA SER O 516 -64.059 -97.842 22.876 1.00 93.42 C ATOM 7535 CA ILE O 517 -61.790 -99.344 25.532 1.00 97.61 C ATOM 7536 CA ILE O 518 -59.578 -97.057 27.604 1.00 84.17 C ATOM 7537 CA ASN O 519 -55.828 -97.569 27.254 1.00 92.15 C ATOM 7538 CA PRO O 520 -53.491 -95.676 29.583 1.00 94.17 C ATOM 7539 CA GLY O 521 -56.142 -93.265 30.833 1.00 78.45 C ATOM 7540 CA THR O 522 -55.904 -91.005 33.869 1.00 86.92 C ATOM 7541 CA ALA O 523 -52.291 -90.968 35.057 1.00 82.17 C ATOM 7542 CA MET O 524 -52.643 -93.417 37.948 1.00 92.35 C ATOM 7543 CA ALA O 525 -50.104 -95.608 39.742 1.00 88.31 C ATOM 7544 CA SER O 526 -49.804 -99.203 38.518 1.00 91.92 C ATOM 7545 CA HIS O 527 -49.304-101.105 41.771 1.00 89.27 C ATOM 7546 CA LYS O 528 -49.127-100.204 45.458 1.00 91.36 C ATOM 7547 CA ASP O 529 -46.639-101.164 48.174 1.00103.98 C ATOM 7548 CA ASP O 530 -44.862-104.460 47.492 1.00109.66 C ATOM 7549 CA LYS O 531 -47.606-105.955 45.315 1.00 92.40 C ATOM 7550 CA ASP O 532 -45.524-105.374 42.181 1.00 98.60 C ATOM 7551 CA LYS O 533 -47.249-108.338 40.524 1.00 97.89 C ATOM 7552 CA PHE O 534 -50.501-106.504 39.789 1.00 95.91 C ATOM 7553 CA PHE O 535 -51.297-104.118 36.937 1.00 90.61 C ATOM 7554 CA PRO O 536 -54.309-102.357 35.352 1.00 89.88 C ATOM 7555 CA MET O 537 -56.123-104.378 32.683 1.00 86.42 C ATOM 7556 CA SER O 538 -55.645-101.473 30.277 1.00 87.80 C ATOM 7557 CA GLY O 539 -53.845 -98.724 32.175 1.00 94.62 C ATOM 7558 CA VAL O 540 -50.208 -99.407 31.339 1.00 88.12 C ATOM 7559 CA MET O 541 -47.909 -99.212 28.319 1.00 94.13 C ATOM 7560 CA ILE O 542 -47.019-102.614 26.865 1.00 92.76 C ATOM 7561 CA PHE O 543 -44.278-102.942 24.249 1.00 85.54 C ATOM 7562 CA GLY O 544 -43.487-105.891 21.989 1.00 89.97 C ATOM 7563 CA LYS O 545 -40.391-108.079 22.140 1.00 90.95 C ATOM 7564 CA GLU O 546 -38.789-108.395 18.700 1.00 88.49 C ATOM 7565 CA SER O 547 -39.962-111.981 18.145 1.00 91.77 C ATOM 7566 CA ALA O 548 -43.365-111.540 19.804 1.00 88.36 C ATOM 7567 CA GLY O 549 -46.462-112.543 17.842 1.00 95.92 C ATOM 7568 CA ALA O 550 -49.479-110.487 16.802 1.00 85.97 C ATOM 7569 CA SER O 551 -52.452-112.240 18.416 1.00 93.23 C ATOM 7570 CA ASN O 552 -51.287-115.044 20.716 1.00103.65 C ATOM 7571 CA THR O 553 -48.136-114.239 22.707 1.00104.68 C ATOM 7572 CA ALA O 554 -47.745-114.750 26.458 1.00 97.12 C ATOM 7573 CA LEU O 555 -46.101-112.715 29.223 1.00 96.16 C ATOM 7574 CA ASP O 556 -42.600-113.878 28.306 1.00105.96 C ATOM 7575 CA ASN O 557 -43.009-112.144 24.936 1.00100.73 C ATOM 7576 CA VAL O 558 -44.135-108.715 26.146 1.00 91.87 C ATOM 7577 CA MET O 559 -42.828-105.869 28.299 1.00 90.33 C ATOM 7578 CA ILE O 560 -45.160-104.094 30.721 1.00 91.80 C ATOM 7579 CA THR O 561 -44.205-100.658 32.031 1.00 84.02 C ATOM 7580 CA ASP O 562 -44.451 -99.961 35.762 1.00 90.65 C ATOM 7581 CA GLU O 563 -45.752 -96.483 36.608 1.00 89.24 C ATOM 7582 CA GLU O 564 -44.571 -96.423 40.225 1.00 89.86 C ATOM 7583 CA GLU O 565 -42.816 -93.107 40.897 1.00 87.91 C ATOM 7584 CA ILE O 566 -46.281 -91.526 40.814 1.00 83.46 C ATOM 7585 CA LYS O 567 -47.759 -93.089 43.956 1.00 93.73 C ATOM 7586 CA ALA O 568 -46.788 -89.906 45.799 1.00 83.55 C ATOM 7587 CA THR O 569 -49.255 -87.662 43.966 1.00 81.37 C ATOM 7588 CA ASN O 570 -51.567 -89.858 41.895 1.00 83.07 C ATOM 7589 CA PRO O 571 -53.942 -92.582 43.169 1.00 89.20 C ATOM 7590 CA VAL O 572 -53.783 -96.287 42.309 1.00 96.61 C ATOM 7591 CA ALA O 573 -55.512 -97.284 39.065 1.00 96.03 C ATOM 7592 CA THR O 574 -57.050-100.411 40.604 1.00 89.57 C ATOM 7593 CA GLU O 575 -58.154 -99.208 44.043 1.00 97.25 C ATOM 7594 CA ARG O 576 -60.699 -96.529 44.954 1.00 96.52 C ATOM 7595 CA PHE O 577 -60.139 -92.770 45.030 1.00 95.50 C ATOM 7596 CA GLY O 578 -61.753 -92.357 48.439 1.00 98.44 C ATOM 7597 CA THR O 579 -65.031 -92.358 50.357 1.00 99.60 C ATOM 7598 CA VAL O 580 -67.946 -89.907 50.369 1.00 95.19 C ATOM 7599 CA ALA O 581 -71.020 -89.387 52.555 1.00 90.23 C ATOM 7600 CA VAL O 582 -74.382 -90.297 51.020 1.00 93.25 C ATOM 7601 CA ASN O 583 -76.864 -89.137 53.672 1.00 90.90 C ATOM 7602 CA LEU O 584 -77.512 -87.343 56.966 1.00103.50 C ATOM 7603 CA GLN O 585 -77.576 -88.680 60.533 1.00108.80 C ATOM 7604 CA SER O 586 -80.771 -87.118 61.896 1.00125.86 C ATOM 7605 CA SER O 587 -81.837 -90.148 63.951 1.00129.71 C ATOM 7606 CA SER O 588 -80.882 -92.132 60.845 1.00117.98 C ATOM 7607 CA THR O 589 -78.397 -95.006 60.964 1.00123.56 C ATOM 7608 CA ASP O 590 -75.346 -93.133 59.693 1.00114.07 C ATOM 7609 CA PRO O 591 -73.046 -92.923 57.938 1.00110.04 C ATOM 7610 CA ALA O 592 -73.205 -93.805 54.242 1.00106.11 C ATOM 7611 CA THR O 593 -69.552 -93.572 53.208 1.00100.47 C ATOM 7612 CA GLY O 594 -69.496 -94.821 49.618 1.00 94.12 C ATOM 7613 CA ASP O 595 -66.432 -95.717 47.558 1.00 94.03 C ATOM 7614 CA VAL O 596 -65.359 -93.430 44.713 1.00 95.91 C ATOM 7615 CA HIS O 597 -64.289 -95.031 41.434 1.00 92.64 C ATOM 7616 CA VAL O 598 -64.255 -91.877 39.312 1.00 90.56 C ATOM 7617 CA MET O 599 -63.285 -88.321 40.260 1.00101.88 C ATOM 7618 CA GLY O 600 -61.662 -85.606 38.155 1.00 94.29 C ATOM 7619 CA ALA O 601 -61.217 -81.886 38.829 1.00 84.26 C ATOM 7620 CA LEU O 602 -61.717 -80.279 42.246 1.00 97.89 C ATOM 7621 CA PRO O 603 -59.755 -77.085 43.046 1.00 85.65 C ATOM 7622 CA GLY O 604 -56.551 -78.090 44.820 1.00 81.58 C ATOM 7623 CA MET O 605 -55.587 -81.220 42.899 1.00 83.94 C ATOM 7624 CA VAL O 606 -51.941 -82.017 42.172 1.00 86.30 C ATOM 7625 CA TRP O 607 -50.690 -84.866 39.985 1.00 84.59 C ATOM 7626 CA GLN O 608 -47.856 -86.212 37.841 1.00 81.78 C ATOM 7627 CA ASP O 609 -48.174 -87.277 34.210 1.00 84.87 C ATOM 7628 CA ARG O 610 -47.310 -90.538 32.461 1.00 79.08 C ATOM 7629 CA ASP O 611 -43.580 -91.155 32.036 1.00 83.24 C ATOM 7630 CA VAL O 612 -42.029 -91.491 28.583 1.00 82.71 C ATOM 7631 CA TYR O 613 -39.951 -94.463 27.440 1.00 76.06 C ATOM 7632 CA LEU O 614 -36.992 -95.136 25.154 1.00 76.91 C ATOM 7633 CA GLN O 615 -39.232 -96.925 22.647 1.00 84.56 C ATOM 7634 CA GLY O 616 -42.227 -94.803 23.608 1.00 82.26 C ATOM 7635 CA PRO O 617 -44.009 -92.018 21.686 1.00 75.22 C ATOM 7636 CA ILE O 618 -42.737 -88.432 21.593 1.00 77.05 C ATOM 7637 CA TRP O 619 -45.379 -85.921 20.517 1.00 74.63 C ATOM 7638 CA ALA O 620 -49.047 -85.839 19.533 1.00 62.94 C ATOM 7639 CA LYS O 621 -51.233 -83.282 17.765 1.00 68.60 C ATOM 7640 CA ILE O 622 -53.698 -81.697 20.186 1.00 80.70 C ATOM 7641 CA PRO O 623 -57.162 -81.918 18.563 1.00 84.67 C ATOM 7642 CA HIS O 624 -58.426 -78.502 17.455 1.00 77.90 C ATOM 7643 CA THR O 625 -61.676 -77.927 19.341 1.00 87.02 C ATOM 7644 CA ASP O 626 -63.370 -75.341 21.555 1.00 88.33 C ATOM 7645 CA GLY O 627 -61.603 -76.594 24.664 1.00 79.74 C ATOM 7646 CA HIS O 628 -59.514 -79.238 26.392 1.00 80.10 C ATOM 7647 CA PHE O 629 -57.892 -80.043 29.737 1.00 82.06 C ATOM 7648 CA HIS O 630 -54.198 -80.526 30.531 1.00 69.92 C ATOM 7649 CA PRO O 631 -53.656 -81.548 26.867 1.00 72.98 C ATOM 7650 CA SER O 632 -50.956 -84.031 27.884 1.00 78.40 C ATOM 7651 CA PRO O 633 -51.009 -87.006 25.474 1.00 82.87 C ATOM 7652 CA LEU O 634 -52.396 -89.883 27.553 1.00 77.30 C ATOM 7653 CA MET O 635 -49.879 -92.203 25.899 1.00 74.80 C ATOM 7654 CA GLY O 636 -47.207 -89.877 27.255 1.00 80.32 C ATOM 7655 CA GLY O 637 -44.930 -87.310 25.646 1.00 75.14 C ATOM 7656 CA PHE O 638 -45.740 -83.764 24.553 1.00 80.82 C ATOM 7657 CA GLY O 639 -48.959 -82.178 23.319 1.00 70.90 C ATOM 7658 CA LEU O 640 -48.375 -79.886 20.356 1.00 76.28 C ATOM 7659 CA LYS O 641 -50.952 -77.616 18.726 1.00 83.30 C ATOM 7660 CA HIS O 642 -48.542 -77.501 15.799 1.00 83.94 C ATOM 7661 CA PRO O 643 -46.458 -80.720 15.878 1.00 82.78 C ATOM 7662 CA PRO O 644 -43.844 -81.811 13.301 1.00 72.78 C ATOM 7663 CA PRO O 645 -45.862 -81.882 10.051 1.00 82.59 C ATOM 7664 CA GLN O 646 -46.437 -85.082 8.085 1.00 79.95 C ATOM 7665 CA ILE O 647 -43.831 -85.785 5.416 1.00 77.18 C ATOM 7666 CA LEU O 648 -45.423 -87.664 2.520 1.00 77.28 C ATOM 7667 CA ILE O 649 -43.512 -89.478 -0.225 1.00 72.81 C ATOM 7668 CA LYS O 650 -44.648 -91.224 -3.416 1.00 78.09 C ATOM 7669 CA ASN O 651 -43.140 -92.917 -6.469 1.00 80.32 C ATOM 7670 CA THR O 652 -44.121 -91.212 -9.720 1.00 74.07 C ATOM 7671 CA PRO O 653 -46.028 -93.653 -11.967 1.00 82.92 C ATOM 7672 CA VAL O 654 -44.312 -94.523 -15.245 1.00 80.33 C ATOM 7673 CA PRO O 655 -46.847 -95.776 -17.832 1.00 90.55 C ATOM 7674 CA ALA O 656 -45.777 -98.742 -19.967 1.00 86.25 C ATOM 7675 CA ASN O 657 -45.997 -98.801 -23.764 1.00 89.69 C ATOM 7676 CA PRO O 658 -49.377 -97.337 -24.843 1.00 91.86 C ATOM 7677 CA PRO O 659 -51.431 -98.517 -27.872 1.00 91.83 C ATOM 7678 CA ALA O 660 -51.124 -97.153 -31.415 1.00 83.51 C ATOM 7679 CA GLU O 661 -54.534 -95.472 -31.408 1.00 90.48 C ATOM 7680 CA PHE O 662 -56.315 -93.257 -28.866 1.00 90.03 C ATOM 7681 CA SER O 663 -58.392 -94.671 -26.009 1.00 88.22 C ATOM 7682 CA ALA O 664 -60.090 -92.372 -23.497 1.00 89.42 C ATOM 7683 CA THR O 665 -60.219 -95.291 -21.057 1.00 89.10 C ATOM 7684 CA LYS O 666 -58.388 -94.938 -17.742 1.00 88.18 C ATOM 7685 CA PHE O 667 -54.752 -95.940 -18.238 1.00 88.96 C ATOM 7686 CA ALA O 668 -53.677 -98.987 -16.234 1.00 91.39 C ATOM 7687 CA SER O 669 -50.473-100.291 -17.828 1.00 89.30 C ATOM 7688 CA PHE O 670 -47.683 -99.075 -15.545 1.00 93.24 C ATOM 7689 CA ILE O 671 -44.033-100.083 -15.216 1.00 85.26 C ATOM 7690 CA THR O 672 -43.500-101.634 -11.788 1.00 96.46 C ATOM 7691 CA GLN O 673 -40.660 -99.968 -9.883 1.00 97.24 C ATOM 7692 CA TYR O 674 -39.559 -98.960 -6.387 1.00 83.85 C ATOM 7693 CA SER O 675 -37.149 -96.515 -4.751 1.00 77.44 C ATOM 7694 CA THR O 676 -34.602 -96.381 -1.936 1.00 83.19 C ATOM 7695 CA GLY O 677 -32.443 -93.778 -0.221 1.00 75.04 C ATOM 7696 CA GLN O 678 -31.190 -92.340 3.051 1.00 74.47 C ATOM 7697 CA VAL O 679 -32.821 -89.856 5.410 1.00 72.13 C ATOM 7698 CA SER O 680 -31.373 -87.604 8.104 1.00 77.01 C ATOM 7699 CA VAL O 681 -33.124 -86.182 11.156 1.00 78.51 C ATOM 7700 CA GLU O 682 -31.544 -83.646 13.507 1.00 77.67 C ATOM 7701 CA ILE O 683 -33.214 -82.595 16.753 1.00 83.44 C ATOM 7702 CA GLU O 684 -31.986 -80.159 19.392 1.00 85.12 C ATOM 7703 CA TRP O 685 -33.180 -81.008 22.901 1.00 74.81 C ATOM 7704 CA GLU O 686 -33.172 -78.466 25.721 1.00 76.47 C ATOM 7705 CA LEU O 687 -32.207 -80.018 29.047 1.00 76.85 C ATOM 7706 CA GLN O 688 -32.858 -78.938 32.624 1.00 76.77 C ATOM 7707 CA LYS O 689 -29.979 -79.654 35.002 1.00 83.66 C ATOM 7708 CA GLU O 690 -30.819 -80.829 38.522 1.00 90.50 C ATOM 7709 CA ASN O 691 -30.252 -78.716 41.629 1.00 86.32 C ATOM 7710 CA SER O 692 -30.654 -80.896 44.714 1.00 89.57 C ATOM 7711 CA LYS O 693 -28.831 -80.664 48.039 1.00 79.26 C ATOM 7712 CA ARG O 694 -29.781 -84.282 48.690 1.00 81.79 C ATOM 7713 CA TRP O 695 -27.005 -85.829 50.772 1.00 74.60 C ATOM 7714 CA ASN O 696 -27.528 -89.555 50.164 1.00 78.65 C ATOM 7715 CA PRO O 697 -26.862 -91.126 46.726 1.00 73.17 C ATOM 7716 CA GLU O 698 -29.530 -91.321 44.014 1.00 82.65 C ATOM 7717 CA VAL O 699 -31.120 -94.231 42.157 1.00 75.36 C ATOM 7718 CA GLN O 700 -29.488 -94.707 38.757 1.00 79.22 C ATOM 7719 CA TYR O 701 -30.267 -96.982 35.827 1.00 83.39 C ATOM 7720 CA THR O 702 -27.336 -99.357 35.385 1.00 87.28 C ATOM 7721 CA SER O 703 -26.367-102.585 33.635 1.00 80.69 C ATOM 7722 CA ASN O 704 -25.908-105.861 35.501 1.00 98.34 C ATOM 7723 CA TYR O 705 -22.147-105.907 36.064 1.00 86.12 C ATOM 7724 CA ALA O 706 -22.508-109.659 36.570 1.00 90.71 C ATOM 7725 CA LYS O 707 -21.275-112.172 33.997 1.00 91.62 C ATOM 7726 CA SER O 708 -23.666-112.802 31.098 1.00 89.74 C ATOM 7727 CA ALA O 709 -23.781-114.536 27.710 1.00 91.35 C ATOM 7728 CA ASN O 710 -25.664-111.659 26.082 1.00 96.06 C ATOM 7729 CA VAL O 711 -24.900-107.947 26.332 1.00 96.72 C ATOM 7730 CA ASP O 712 -27.994-105.780 26.767 1.00 88.93 C ATOM 7731 CA PHE O 713 -29.108-103.805 23.704 1.00 89.72 C ATOM 7732 CA THR O 714 -26.867-105.543 21.175 1.00 88.17 C ATOM 7733 CA VAL O 715 -27.100-108.219 18.491 1.00 91.06 C ATOM 7734 CA ASP O 716 -27.159-112.011 18.665 1.00 93.99 C ATOM 7735 CA ASN O 717 -25.120-114.514 16.656 1.00 95.67 C ATOM 7736 CA ASN O 718 -27.780-114.298 13.940 1.00 95.94 C ATOM 7737 CA GLY O 719 -27.451-110.520 13.876 1.00 95.77 C ATOM 7738 CA LEU O 720 -30.605-109.045 15.379 1.00 90.43 C ATOM 7739 CA TYR O 721 -30.977-105.964 17.581 1.00 85.08 C ATOM 7740 CA THR O 722 -33.094-106.576 20.676 1.00 82.50 C ATOM 7741 CA GLU O 723 -34.163-104.169 23.413 1.00 84.70 C ATOM 7742 CA PRO O 724 -34.056-106.040 26.769 1.00 78.81 C ATOM 7743 CA ARG O 725 -36.697-103.876 28.460 1.00 87.01 C ATOM 7744 CA PRO O 726 -38.429-100.464 28.424 1.00 92.81 C ATOM 7745 CA ILE O 727 -36.771 -97.598 30.312 1.00 89.40 C ATOM 7746 CA GLY O 728 -38.474 -94.769 32.177 1.00 86.73 C ATOM 7747 CA THR O 729 -36.925 -91.385 32.940 1.00 87.13 C ATOM 7748 CA ARG O 730 -37.660 -90.939 36.641 1.00 83.26 C ATOM 7749 CA TYR O 731 -34.606 -91.838 38.725 1.00 83.67 C ATOM 7750 CA LEU O 732 -33.389 -88.558 40.226 1.00 80.20 C ATOM 7751 CA THR O 733 -35.248 -87.044 43.177 1.00 87.87 C ATOM 7752 CA ARG O 734 -36.726 -83.671 44.129 1.00 81.23 C ATOM 7753 CA PRO O 735 -38.630 -82.374 47.180 1.00 75.66 C ATOM 7754 CA LEU O 736 -42.379 -82.120 46.575 1.00 83.01 C TER 7755 LEU O 736 ATOM 7756 CA VAL P 221 60.886 -69.069 13.916 1.00 87.45 C ATOM 7757 CA GLY P 222 59.026 -70.189 17.034 1.00 81.59 C ATOM 7758 CA ASN P 223 55.571 -69.950 15.497 1.00 76.47 C ATOM 7759 CA ALA P 224 53.667 -72.655 13.615 1.00 77.02 C ATOM 7760 CA SER P 225 53.417 -71.995 9.878 1.00 71.46 C ATOM 7761 CA GLY P 226 50.192 -73.972 9.489 1.00 77.23 C ATOM 7762 CA ASN P 227 47.766 -76.478 10.992 1.00 82.86 C ATOM 7763 CA TRP P 228 46.910 -80.120 10.301 1.00 79.94 C ATOM 7764 CA HIS P 229 43.969 -79.916 7.902 1.00 83.73 C ATOM 7765 CA CYS P 230 42.800 -83.420 6.987 1.00 84.78 C ATOM 7766 CA ASP P 231 39.146 -84.429 6.665 1.00 79.39 C ATOM 7767 CA SER P 232 36.217 -85.025 4.310 1.00 80.11 C ATOM 7768 CA THR P 233 32.926 -83.166 3.894 1.00 85.71 C ATOM 7769 CA TRP P 234 29.841 -84.433 2.071 1.00 86.83 C ATOM 7770 CA LEU P 235 27.612 -81.716 0.611 1.00 83.95 C ATOM 7771 CA GLY P 236 24.750 -83.017 -1.517 1.00 83.36 C ATOM 7772 CA ASP P 237 26.151 -82.900 -5.044 1.00 83.38 C ATOM 7773 CA ARG P 238 29.715 -82.139 -3.955 1.00 83.53 C ATOM 7774 CA VAL P 239 32.422 -83.599 -1.725 1.00 77.49 C ATOM 7775 CA ILE P 240 35.579 -81.967 -0.379 1.00 79.50 C ATOM 7776 CA THR P 241 38.645 -84.008 0.569 1.00 76.09 C ATOM 7777 CA THR P 242 41.632 -82.556 2.413 1.00 80.07 C ATOM 7778 CA SER P 243 44.804 -84.553 3.066 1.00 81.83 C ATOM 7779 CA THR P 244 47.943 -83.735 5.047 1.00 80.35 C ATOM 7780 CA ARG P 245 51.187 -85.718 5.173 1.00 81.75 C ATOM 7781 CA THR P 246 54.674 -85.273 6.616 1.00 76.93 C ATOM 7782 CA TRP P 247 57.402 -85.210 3.970 1.00 78.92 C ATOM 7783 CA ALA P 248 61.197 -85.443 3.930 1.00 82.74 C ATOM 7784 CA LEU P 249 63.592 -84.161 1.265 1.00 80.52 C ATOM 7785 CA PRO P 250 67.314 -85.063 1.021 1.00 89.10 C ATOM 7786 CA THR P 251 69.895 -83.392 -1.222 1.00 83.21 C ATOM 7787 CA TYR P 252 69.934 -85.054 -4.645 1.00 83.26 C ATOM 7788 CA ASN P 253 72.936 -85.493 -6.943 1.00 84.15 C ATOM 7789 CA ASN P 254 74.906 -83.315 -4.529 1.00 86.58 C ATOM 7790 CA HIS P 255 73.416 -80.128 -5.999 1.00 83.59 C ATOM 7791 CA LEU P 256 74.314 -81.288 -9.510 1.00 78.94 C ATOM 7792 CA TYR P 257 72.671 -81.938 -12.867 1.00 87.96 C ATOM 7793 CA LYS P 258 73.821 -85.160 -14.526 1.00 89.36 C ATOM 7794 CA GLN P 259 73.576 -86.570 -18.045 1.00 84.93 C ATOM 7795 CA ILE P 260 72.090 -90.066 -18.055 1.00 83.54 C ATOM 7796 CA SER P 261 71.619 -92.686 -20.772 1.00100.64 C ATOM 7797 CA SER P 262 71.588 -96.400 -21.581 1.00105.75 C ATOM 7798 CA ALA P 263 75.153 -96.105 -22.859 1.00103.84 C ATOM 7799 CA SER P 264 77.380 -98.973 -21.729 1.00105.21 C ATOM 7800 CA THR P 265 74.655-101.089 -20.125 1.00107.59 C ATOM 7801 CA GLY P 266 72.444-104.099 -20.823 1.00102.55 C ATOM 7802 CA ALA P 267 71.900-102.369 -24.165 1.00101.56 C ATOM 7803 CA SER P 268 68.784-103.634 -25.958 1.00 97.08 C ATOM 7804 CA ASN P 269 67.733-101.295 -28.766 1.00105.54 C ATOM 7805 CA ASP P 270 64.248-101.278 -27.239 1.00 98.63 C ATOM 7806 CA ASN P 271 65.314 -99.899 -23.857 1.00 95.41 C ATOM 7807 CA HIS P 272 67.689 -97.096 -24.844 1.00 93.33 C ATOM 7808 CA TYR P 273 67.149 -93.688 -23.249 1.00 99.93 C ATOM 7809 CA PHE P 274 68.737 -90.249 -22.944 1.00 95.59 C ATOM 7810 CA GLY P 275 67.885 -87.634 -20.329 1.00 82.15 C ATOM 7811 CA TYR P 276 69.126 -85.744 -17.283 1.00 76.48 C ATOM 7812 CA SER P 277 69.002 -85.958 -13.487 1.00 84.13 C ATOM 7813 CA THR P 278 68.071 -82.848 -11.505 1.00 84.15 C ATOM 7814 CA PRO P 279 68.827 -82.042 -7.835 1.00 79.33 C ATOM 7815 CA TRP P 280 65.115 -81.233 -7.529 1.00 81.02 C ATOM 7816 CA GLY P 281 62.286 -83.165 -5.908 1.00 80.78 C ATOM 7817 CA TYR P 282 58.573 -83.033 -6.682 1.00 79.96 C ATOM 7818 CA PHE P 283 55.203 -83.426 -4.961 1.00 76.06 C ATOM 7819 CA ASP P 284 52.775 -85.926 -6.473 1.00 87.35 C ATOM 7820 CA PHE P 285 49.302 -87.069 -5.441 1.00 86.87 C ATOM 7821 CA ASN P 286 48.033 -88.564 -8.695 1.00 81.09 C ATOM 7822 CA ARG P 287 46.698 -91.528 -6.716 1.00 79.01 C ATOM 7823 CA PHE P 288 43.080 -91.646 -5.535 1.00 79.02 C ATOM 7824 CA HIS P 289 43.863 -93.110 -2.116 1.00 81.99 C ATOM 7825 CA CYS P 290 45.844 -89.926 -1.464 1.00 85.10 C ATOM 7826 CA HIS P 291 42.546 -88.104 -0.975 1.00 75.88 C ATOM 7827 CA PHE P 292 39.618 -90.473 -0.445 1.00 77.07 C ATOM 7828 CA SER P 293 39.504 -92.853 2.500 1.00 82.47 C ATOM 7829 CA PRO P 294 38.328 -96.468 2.084 1.00 78.79 C ATOM 7830 CA ARG P 295 34.997 -95.530 3.678 1.00 78.66 C ATOM 7831 CA ASP P 296 34.735 -92.368 1.579 1.00 83.23 C ATOM 7832 CA TRP P 297 35.614 -94.357 -1.534 1.00 79.52 C ATOM 7833 CA GLN P 298 32.732 -96.652 -0.589 1.00 80.70 C ATOM 7834 CA ARG P 299 30.188 -93.857 -0.128 1.00 79.81 C ATOM 7835 CA LEU P 300 31.151 -92.458 -3.521 1.00 78.22 C ATOM 7836 CA ILE P 301 30.775 -95.834 -5.233 1.00 88.69 C ATOM 7837 CA ASN P 302 27.498 -97.126 -3.801 1.00 84.52 C ATOM 7838 CA ASN P 303 25.614 -93.858 -4.333 1.00 80.84 C ATOM 7839 CA ASN P 304 26.975 -92.001 -7.368 1.00 77.85 C ATOM 7840 CA TRP P 305 26.725 -92.597 -11.119 1.00 80.93 C ATOM 7841 CA GLY P 306 29.757 -90.381 -11.669 1.00 77.73 C ATOM 7842 CA PHE P 307 32.191 -87.791 -10.338 1.00 72.16 C ATOM 7843 CA ARG P 308 34.885 -85.326 -11.393 1.00 79.19 C ATOM 7844 CA PRO P 309 37.605 -82.992 -10.056 1.00 78.77 C ATOM 7845 CA LYS P 310 36.790 -79.287 -9.663 1.00 79.51 C ATOM 7846 CA ARG P 311 39.084 -77.103 -7.555 1.00 78.89 C ATOM 7847 CA LEU P 312 42.495 -77.580 -5.943 1.00 80.97 C ATOM 7848 CA ASN P 313 44.244 -75.999 -2.966 1.00 75.80 C ATOM 7849 CA PHE P 314 47.888 -76.804 -2.235 1.00 75.38 C ATOM 7850 CA LYS P 315 49.639 -75.807 0.992 1.00 75.05 C ATOM 7851 CA LEU P 316 53.268 -76.128 2.070 1.00 66.55 C ATOM 7852 CA PHE P 317 54.121 -75.243 5.664 1.00 73.27 C ATOM 7853 CA ASN P 318 56.193 -75.937 8.782 1.00 74.29 C ATOM 7854 CA ILE P 319 59.501 -75.970 6.916 1.00 75.08 C ATOM 7855 CA GLN P 320 62.173 -77.714 8.983 1.00 77.73 C ATOM 7856 CA VAL P 321 65.673 -77.631 7.504 1.00 82.28 C ATOM 7857 CA LYS P 322 67.971 -79.989 9.408 1.00 94.93 C ATOM 7858 CA GLU P 323 71.768 -79.982 9.174 1.00 97.59 C ATOM 7859 CA VAL P 324 73.693 -83.235 9.633 1.00105.10 C ATOM 7860 CA THR P 325 77.339 -84.032 10.400 1.00114.23 C ATOM 7861 CA THR P 326 79.177 -87.279 11.138 1.00122.52 C ATOM 7862 CA ASN P 327 82.563 -88.200 12.620 1.00136.20 C ATOM 7863 CA ASP P 328 84.199 -91.368 13.957 1.00140.81 C ATOM 7864 CA GLY P 329 80.843 -93.134 14.152 1.00137.12 C ATOM 7865 CA VAL P 330 79.243 -90.163 15.884 1.00129.20 C ATOM 7866 CA THR P 331 76.284 -88.805 13.915 1.00118.79 C ATOM 7867 CA THR P 332 74.626 -85.643 15.221 1.00106.67 C ATOM 7868 CA ILE P 333 71.814 -83.668 13.580 1.00 98.90 C ATOM 7869 CA ALA P 334 71.227 -79.954 14.166 1.00100.54 C ATOM 7870 CA ASN P 335 68.949 -77.117 13.060 1.00 94.22 C ATOM 7871 CA ASN P 336 70.102 -74.710 10.364 1.00 89.10 C ATOM 7872 CA LEU P 337 67.629 -71.947 11.204 1.00 74.86 C ATOM 7873 CA THR P 338 69.114 -69.598 8.603 1.00 72.19 C ATOM 7874 CA SER P 339 68.520 -72.005 5.713 1.00 81.21 C ATOM 7875 CA THR P 340 66.057 -71.946 2.819 1.00 80.86 C ATOM 7876 CA VAL P 341 64.285 -74.434 0.566 1.00 79.66 C ATOM 7877 CA GLN P 342 63.219 -73.406 -2.932 1.00 83.65 C ATOM 7878 CA VAL P 343 59.779 -74.131 -4.392 1.00 76.09 C ATOM 7879 CA PHE P 344 58.002 -73.289 -7.640 1.00 80.14 C ATOM 7880 CA SER P 345 55.102 -74.479 -9.789 1.00 82.71 C ATOM 7881 CA ASP P 346 55.432 -75.194 -13.506 1.00 89.70 C ATOM 7882 CA SER P 347 52.058 -73.587 -14.202 1.00 84.89 C ATOM 7883 CA GLU P 348 53.004 -73.000 -17.837 1.00 84.69 C ATOM 7884 CA TYR P 349 53.876 -76.633 -18.557 1.00 79.92 C ATOM 7885 CA GLN P 350 57.305 -75.594 -19.809 1.00 83.39 C ATOM 7886 CA LEU P 351 58.995 -78.544 -18.100 1.00 80.32 C ATOM 7887 CA PRO P 352 58.615 -82.243 -19.034 1.00 73.94 C ATOM 7888 CA TYR P 353 55.480 -83.590 -17.338 1.00 78.36 C ATOM 7889 CA VAL P 354 56.244 -86.849 -15.523 1.00 81.68 C ATOM 7890 CA LEU P 355 53.030 -87.369 -13.550 1.00 83.83 C ATOM 7891 CA GLY P 356 51.306 -89.191 -16.400 1.00 86.72 C ATOM 7892 CA SER P 357 53.445 -92.245 -15.676 1.00 88.52 C ATOM 7893 CA ALA P 358 52.165 -94.184 -12.660 1.00 83.60 C ATOM 7894 CA HIS P 359 55.274 -93.715 -10.514 1.00 85.00 C ATOM 7895 CA GLN P 360 55.773 -94.132 -6.774 1.00 90.89 C ATOM 7896 CA GLY P 361 56.490 -91.467 -4.171 1.00 84.30 C ATOM 7897 CA CYS P 362 52.986 -90.062 -3.866 1.00 85.81 C ATOM 7898 CA LEU P 363 51.303 -89.143 -0.594 1.00 81.49 C ATOM 7899 CA PRO P 364 50.918 -92.231 1.636 1.00 76.18 C ATOM 7900 CA PRO P 365 47.336 -93.588 1.669 1.00 80.39 C ATOM 7901 CA PHE P 366 47.707 -93.712 5.456 1.00 78.18 C ATOM 7902 CA PRO P 367 47.797 -90.245 7.107 1.00 77.77 C ATOM 7903 CA ALA P 368 50.199 -91.222 9.905 1.00 81.95 C ATOM 7904 CA ASP P 369 52.778 -92.459 7.379 1.00 75.26 C ATOM 7905 CA VAL P 370 55.807 -90.378 6.403 1.00 67.21 C ATOM 7906 CA PHE P 371 57.198 -90.272 2.862 1.00 77.68 C ATOM 7907 CA MET P 372 60.142 -88.955 0.860 1.00 76.89 C ATOM 7908 CA ILE P 373 59.966 -86.534 -2.056 1.00 81.35 C ATOM 7909 CA PRO P 374 60.681 -88.306 -5.378 1.00 83.06 C ATOM 7910 CA GLN P 375 63.605 -86.992 -7.436 1.00 83.63 C ATOM 7911 CA TYR P 376 62.818 -85.243 -10.716 1.00 76.01 C ATOM 7912 CA GLY P 377 64.215 -86.686 -13.939 1.00 83.76 C ATOM 7913 CA TYR P 378 63.253 -86.152 -17.574 1.00 85.63 C ATOM 7914 CA LEU P 379 64.035 -87.623 -20.996 1.00 83.50 C ATOM 7915 CA THR P 380 64.508 -86.208 -24.496 1.00 85.29 C ATOM 7916 CA LEU P 381 64.971 -87.220 -28.140 1.00 84.01 C ATOM 7917 CA ASN P 382 67.282 -90.232 -27.956 1.00100.24 C ATOM 7918 CA ASN P 383 68.928 -92.245 -30.725 1.00103.41 C ATOM 7919 CA GLY P 384 70.096 -95.464 -29.089 1.00 91.36 C ATOM 7920 CA SER P 385 71.890 -94.211 -25.986 1.00102.32 C ATOM 7921 CA GLN P 386 72.864 -91.226 -28.128 1.00 90.47 C ATOM 7922 CA ALA P 387 70.986 -87.922 -28.335 1.00 89.86 C ATOM 7923 CA VAL P 388 70.369 -85.721 -31.371 1.00 88.75 C ATOM 7924 CA GLY P 389 70.676 -81.994 -32.020 1.00 85.68 C ATOM 7925 CA ARG P 390 66.999 -81.260 -31.489 1.00 78.26 C ATOM 7926 CA SER P 391 67.168 -82.641 -27.944 1.00 91.27 C ATOM 7927 CA SER P 392 66.281 -80.380 -25.013 1.00 84.10 C ATOM 7928 CA PHE P 393 68.156 -79.799 -21.756 1.00 83.48 C ATOM 7929 CA TYR P 394 66.203 -77.908 -19.098 1.00 85.17 C ATOM 7930 CA CYS P 395 67.575 -76.135 -16.030 1.00 81.30 C ATOM 7931 CA LEU P 396 65.143 -75.783 -13.134 1.00 85.02 C ATOM 7932 CA GLU P 397 67.397 -73.081 -11.692 1.00 89.99 C ATOM 7933 CA TYR P 398 66.373 -70.884 -14.622 1.00 79.63 C ATOM 7934 CA PHE P 399 62.896 -70.670 -13.102 1.00 82.76 C ATOM 7935 CA PRO P 400 61.793 -67.997 -10.613 1.00 83.28 C ATOM 7936 CA SER P 401 61.290 -69.833 -7.316 1.00 81.68 C ATOM 7937 CA GLN P 402 60.150 -68.845 -3.828 1.00 79.45 C ATOM 7938 CA MET P 403 62.746 -69.398 -1.103 1.00 79.02 C ATOM 7939 CA LEU P 404 61.395 -70.382 2.311 1.00 75.21 C ATOM 7940 CA ARG P 405 62.951 -70.376 5.778 1.00 73.80 C ATOM 7941 CA THR P 406 61.687 -72.213 8.861 1.00 75.22 C ATOM 7942 CA GLY P 407 58.987 -69.592 9.414 1.00 76.01 C ATOM 7943 CA ASN P 408 57.762 -69.360 5.827 1.00 68.69 C ATOM 7944 CA ASN P 409 55.159 -71.212 3.758 1.00 72.50 C ATOM 7945 CA PHE P 410 53.811 -71.736 0.240 1.00 70.34 C ATOM 7946 CA THR P 411 50.235 -71.781 -1.051 1.00 78.98 C ATOM 7947 CA PHE P 412 48.759 -72.469 -4.490 1.00 67.11 C ATOM 7948 CA SER P 413 45.312 -72.796 -6.068 1.00 70.95 C ATOM 7949 CA TYR P 414 44.297 -74.646 -9.233 1.00 76.00 C ATOM 7950 CA THR P 415 41.085 -75.074 -11.227 1.00 69.50 C ATOM 7951 CA PHE P 416 40.436 -78.313 -13.112 1.00 74.71 C ATOM 7952 CA GLU P 417 39.186 -77.903 -16.671 1.00 77.30 C ATOM 7953 CA ASP P 418 35.772 -79.176 -17.774 1.00 92.54 C ATOM 7954 CA VAL P 419 35.834 -82.957 -18.248 1.00 86.98 C ATOM 7955 CA PRO P 420 33.173 -85.715 -18.472 1.00 76.73 C ATOM 7956 CA PHE P 421 32.153 -87.623 -15.338 1.00 84.61 C ATOM 7957 CA HIS P 422 33.774 -90.991 -14.691 1.00 87.48 C ATOM 7958 CA SER P 423 31.551 -94.015 -15.288 1.00 81.95 C ATOM 7959 CA SER P 424 30.744 -95.239 -11.784 1.00 78.23 C ATOM 7960 CA TYR P 425 27.901 -97.302 -13.196 1.00 77.36 C ATOM 7961 CA ALA P 426 27.371-100.674 -14.858 1.00 82.47 C ATOM 7962 CA HIS P 427 24.997-101.164 -17.784 1.00 83.24 C ATOM 7963 CA SER P 428 21.856-103.241 -17.245 1.00 83.55 C ATOM 7964 CA GLN P 429 21.688-104.158 -20.931 1.00 78.82 C ATOM 7965 CA SER P 430 24.090-105.571 -23.518 1.00 92.72 C ATOM 7966 CA LEU P 431 24.503-103.661 -26.788 1.00 89.99 C ATOM 7967 CA ASP P 432 23.290-106.740 -28.672 1.00 89.13 C ATOM 7968 CA ARG P 433 20.236-107.088 -26.429 1.00 90.64 C ATOM 7969 CA LEU P 434 18.146-103.901 -26.574 1.00 77.59 C ATOM 7970 CA MET P 435 15.169-104.871 -28.736 1.00 82.27 C ATOM 7971 CA ASN P 436 11.747-105.896 -27.440 1.00 80.58 C ATOM 7972 CA PRO P 437 11.601-109.671 -26.792 1.00 87.45 C ATOM 7973 CA LEU P 438 7.881-109.681 -27.638 1.00 85.67 C ATOM 7974 CA ILE P 439 7.677-107.942 -31.013 1.00 83.91 C ATOM 7975 CA ASP P 440 8.989-108.905 -34.448 1.00 90.50 C ATOM 7976 CA GLN P 441 10.712-106.518 -36.852 1.00 82.37 C ATOM 7977 CA TYR P 442 9.305-105.103 -40.088 1.00 83.75 C ATOM 7978 CA LEU P 443 12.719-105.770 -41.620 1.00 89.43 C ATOM 7979 CA TYR P 444 13.784-108.924 -43.457 1.00 97.94 C ATOM 7980 CA TYR P 445 17.093-110.673 -44.132 1.00105.82 C ATOM 7981 CA LEU P 446 18.499-113.605 -46.107 1.00102.59 C ATOM 7982 CA ASN P 447 17.377-116.573 -44.009 1.00103.81 C ATOM 7983 CA ARG P 448 18.427-119.597 -46.066 1.00110.42 C ATOM 7984 CA THR P 449 20.419-119.837 -49.296 1.00112.08 C ATOM 7985 CA GLN P 450 20.464-123.636 -49.487 1.00116.32 C ATOM 7986 CA ASN P 451 16.725-124.333 -49.656 1.00126.45 C ATOM 7987 CA GLN P 452 15.706-127.661 -48.148 1.00140.22 C ATOM 7988 CA SER P 453 13.046-129.747 -49.895 1.00148.25 C ATOM 7989 CA GLY P 454 14.416-133.269 -50.258 1.00144.50 C ATOM 7990 CA SER P 455 16.865-132.622 -53.080 1.00142.57 C ATOM 7991 CA ALA P 456 19.724-132.264 -50.594 1.00142.62 C ATOM 7992 CA GLN P 457 20.795-129.025 -52.282 1.00133.20 C ATOM 7993 CA ASN P 458 18.820-126.690 -54.541 1.00126.84 C ATOM 7994 CA LYS P 459 20.174-123.143 -54.157 1.00121.01 C ATOM 7995 CA ASP P 460 17.235-120.713 -54.008 1.00119.78 C ATOM 7996 CA LEU P 461 16.901-117.559 -51.896 1.00105.89 C ATOM 7997 CA LEU P 462 14.662-117.207 -48.837 1.00102.35 C ATOM 7998 CA PHE P 463 14.156-114.347 -46.378 1.00101.91 C ATOM 7999 CA SER P 464 12.686-113.963 -42.889 1.00104.66 C ATOM 8000 CA ARG P 465 11.964-111.103 -40.485 1.00 97.90 C ATOM 8001 CA GLY P 466 13.575-110.679 -37.071 1.00 91.01 C ATOM 8002 CA SER P 467 11.975-112.241 -34.010 1.00 89.21 C ATOM 8003 CA PRO P 468 12.665-113.025 -30.331 1.00 87.57 C ATOM 8004 CA ALA P 469 13.329-116.517 -31.702 1.00 88.87 C ATOM 8005 CA GLY P 470 16.496-115.340 -33.439 1.00 93.24 C ATOM 8006 CA MET P 471 17.970-112.226 -31.859 1.00 86.34 C ATOM 8007 CA SER P 472 21.515-112.767 -33.133 1.00 94.97 C ATOM 8008 CA VAL P 473 20.262-112.171 -36.675 1.00 95.49 C ATOM 8009 CA GLN P 474 18.168-109.048 -36.069 1.00 93.84 C ATOM 8010 CA PRO P 475 19.294-105.706 -37.553 1.00 86.28 C ATOM 8011 CA LYS P 476 20.911-103.580 -34.838 1.00 84.54 C ATOM 8012 CA ASN P 477 21.831 -99.890 -34.860 1.00 83.15 C ATOM 8013 CA TRP P 478 25.257 -99.765 -33.218 1.00 77.38 C ATOM 8014 CA LEU P 479 28.518-101.700 -32.879 1.00 85.41 C ATOM 8015 CA PRO P 480 30.740-102.670 -29.914 1.00 88.60 C ATOM 8016 CA GLY P 481 33.829-100.596 -29.130 1.00 87.29 C ATOM 8017 CA PRO P 482 37.247-100.854 -30.832 1.00 90.52 C ATOM 8018 CA CYS P 483 39.439-103.919 -30.308 1.00 94.87 C ATOM 8019 CA TYR P 484 43.134-104.790 -30.194 1.00 92.38 C ATOM 8020 CA ARG P 485 43.352-108.491 -29.359 1.00 98.14 C ATOM 8021 CA GLN P 486 45.886-109.708 -26.804 1.00 94.50 C ATOM 8022 CA GLN P 487 47.072-113.164 -25.768 1.00 97.88 C ATOM 8023 CA ARG P 488 45.265-115.023 -22.984 1.00 91.43 C ATOM 8024 CA VAL P 489 46.842-116.194 -19.723 1.00 92.44 C ATOM 8025 CA SER P 490 45.500-118.540 -17.049 1.00 99.05 C ATOM 8026 CA LYS P 491 46.155-117.919 -13.354 1.00 97.53 C ATOM 8027 CA THR P 492 46.794-121.642 -12.943 1.00104.54 C ATOM 8028 CA LYS P 493 50.259-122.249 -14.394 1.00103.10 C ATOM 8029 CA THR P 494 49.297-125.897 -14.889 1.00111.26 C ATOM 8030 CA ASP P 495 46.836-124.647 -17.508 1.00104.11 C ATOM 8031 CA ASN P 496 49.349-122.397 -19.267 1.00107.30 C ATOM 8032 CA ASN P 497 51.328-123.175 -22.413 1.00106.70 C ATOM 8033 CA ASN P 498 55.073-123.692 -21.939 1.00108.60 C ATOM 8034 CA SER P 499 57.941-121.379 -22.966 1.00108.97 C ATOM 8035 CA ASN P 500 58.503-117.700 -22.162 1.00111.07 C ATOM 8036 CA PHE P 501 56.109-115.851 -24.473 1.00109.71 C ATOM 8037 CA THR P 502 56.027-112.861 -22.122 1.00 98.15 C ATOM 8038 CA TRP P 503 57.842-110.803 -24.754 1.00104.99 C ATOM 8039 CA THR P 504 57.845-112.785 -28.001 1.00109.10 C ATOM 8040 CA GLY P 505 54.121-113.380 -27.558 1.00 99.42 C ATOM 8041 CA ALA P 506 52.822-110.130 -26.081 1.00103.18 C ATOM 8042 CA SER P 507 51.198-107.412 -28.188 1.00 97.21 C ATOM 8043 CA LYS P 508 53.264-104.281 -28.814 1.00 94.11 C ATOM 8044 CA TYR P 509 53.603-101.304 -31.156 1.00 94.55 C ATOM 8045 CA ASN P 510 56.604-100.237 -33.235 1.00 93.28 C ATOM 8046 CA LEU P 511 57.746 -96.635 -32.799 1.00 88.17 C ATOM 8047 CA ASN P 512 60.824 -95.515 -34.741 1.00 94.28 C ATOM 8048 CA GLY P 513 62.549 -98.888 -34.569 1.00 98.98 C ATOM 8049 CA ARG P 514 62.307 -99.444 -30.823 1.00 99.95 C ATOM 8050 CA GLU P 515 59.003-101.195 -30.144 1.00 87.27 C ATOM 8051 CA SER P 516 57.233-101.013 -26.780 1.00 98.07 C ATOM 8052 CA ILE P 517 54.803-103.441 -25.139 1.00 98.61 C ATOM 8053 CA ILE P 518 51.155-102.451 -24.763 1.00 85.12 C ATOM 8054 CA ASN P 519 49.845-102.175 -21.206 1.00 90.61 C ATOM 8055 CA PRO P 520 46.120-101.640 -20.658 1.00 93.69 C ATOM 8056 CA GLY P 521 45.378-100.739 -24.272 1.00 72.59 C ATOM 8057 CA THR P 522 41.967-100.572 -25.913 1.00 83.20 C ATOM 8058 CA ALA P 523 39.313-100.735 -23.193 1.00 86.29 C ATOM 8059 CA MET P 524 38.382-104.407 -23.549 1.00 88.97 C ATOM 8060 CA ALA P 525 36.787-106.870 -21.130 1.00 87.68 C ATOM 8061 CA SER P 526 39.165-109.068 -19.129 1.00 95.94 C ATOM 8062 CA HIS P 527 37.317-112.393 -19.073 1.00 88.80 C ATOM 8063 CA LYS P 528 34.045-113.714 -20.482 1.00 92.73 C ATOM 8064 CA ASP P 529 31.229-115.702 -18.875 1.00106.40 C ATOM 8065 CA ASP P 530 32.357-117.767 -15.884 1.00107.42 C ATOM 8066 CA LYS P 531 35.985-118.119 -16.981 1.00 96.41 C ATOM 8067 CA ASP P 532 37.085-115.605 -14.346 1.00 94.39 C ATOM 8068 CA LYS P 533 40.490-117.308 -14.190 1.00 94.93 C ATOM 8069 CA PHE P 534 41.795-115.831 -17.448 1.00 92.45 C ATOM 8070 CA PHE P 535 43.273-112.386 -18.077 1.00 95.10 C ATOM 8071 CA PRO P 536 45.132-110.452 -20.812 1.00 88.86 C ATOM 8072 CA MET P 537 48.921-110.827 -20.741 1.00 90.39 C ATOM 8073 CA SER P 538 49.215-107.041 -20.608 1.00 87.36 C ATOM 8074 CA GLY P 539 45.691-105.631 -20.697 1.00 93.55 C ATOM 8075 CA VAL P 540 44.871-105.241 -17.010 1.00 87.11 C ATOM 8076 CA MET P 541 45.960-103.073 -14.084 1.00 95.48 C ATOM 8077 CA ILE P 542 48.144-104.901 -11.563 1.00 94.54 C ATOM 8078 CA PHE P 543 48.946-103.335 -8.193 1.00 88.13 C ATOM 8079 CA GLY P 544 51.590-104.362 -5.666 1.00 85.56 C ATOM 8080 CA LYS P 545 50.960-105.813 -2.219 1.00 89.35 C ATOM 8081 CA GLU P 546 52.932-103.917 0.429 1.00 85.12 C ATOM 8082 CA SER P 547 55.508-106.681 0.929 1.00 94.69 C ATOM 8083 CA ALA P 548 55.693-107.703 -2.737 1.00 92.56 C ATOM 8084 CA GLY P 549 59.115-107.821 -4.390 1.00 96.13 C ATOM 8085 CA ALA P 550 60.437-105.961 -7.427 1.00 85.65 C ATOM 8086 CA SER P 551 61.430-108.696 -9.892 1.00 96.65 C ATOM 8087 CA ASN P 552 60.379-112.124 -8.604 1.00106.97 C ATOM 8088 CA THR P 553 57.002-112.176 -6.835 1.00108.76 C ATOM 8089 CA ALA P 554 54.208-114.657 -7.556 1.00100.23 C ATOM 8090 CA LEU P 555 50.422-114.343 -7.809 1.00 97.96 C ATOM 8091 CA ASP P 556 49.951-114.311 -4.037 1.00104.13 C ATOM 8092 CA ASN P 557 51.914-111.048 -3.907 1.00100.46 C ATOM 8093 CA VAL P 558 50.019-109.084 -6.562 1.00 86.90 C ATOM 8094 CA MET P 559 46.497-107.815 -7.206 1.00 84.78 C ATOM 8095 CA ILE P 560 45.000-108.040 -10.691 1.00 92.38 C ATOM 8096 CA THR P 561 42.024-105.852 -11.577 1.00 87.02 C ATOM 8097 CA ASP P 562 39.013-107.423 -13.293 1.00 86.91 C ATOM 8098 CA GLU P 563 37.448-105.238 -15.991 1.00 84.22 C ATOM 8099 CA GLU P 564 34.125-107.075 -16.196 1.00 88.15 C ATOM 8100 CA GLU P 565 31.297-104.521 -16.129 1.00 89.88 C ATOM 8101 CA ILE P 566 32.321-103.648 -19.690 1.00 89.40 C ATOM 8102 CA LYS P 567 31.358-106.889 -21.439 1.00 89.64 C ATOM 8103 CA ALA P 568 28.082-105.202 -22.393 1.00 87.06 C ATOM 8104 CA THR P 569 29.653-102.664 -24.753 1.00 84.11 C ATOM 8105 CA ASN P 570 33.302-103.594 -25.257 1.00 84.21 C ATOM 8106 CA PRO P 571 34.697-106.846 -26.725 1.00 93.03 C ATOM 8107 CA VAL P 572 36.921-109.361 -24.928 1.00 96.69 C ATOM 8108 CA ALA P 573 40.648-108.564 -24.978 1.00 97.81 C ATOM 8109 CA THR P 574 41.615-112.186 -25.658 1.00 83.88 C ATOM 8110 CA GLU P 575 39.014-113.296 -28.210 1.00102.18 C ATOM 8111 CA ARG P 576 38.355-111.963 -31.711 1.00 94.62 C ATOM 8112 CA PHE P 577 36.358-108.869 -32.646 1.00 91.10 C ATOM 8113 CA GLY P 578 34.376-110.670 -35.330 1.00 95.92 C ATOM 8114 CA THR P 579 34.503-112.182 -38.812 1.00 99.39 C ATOM 8115 CA VAL P 580 34.803-110.581 -42.253 1.00 94.10 C ATOM 8116 CA ALA P 581 34.393-111.796 -45.836 1.00 83.25 C ATOM 8117 CA VAL P 582 37.578-112.113 -47.901 1.00 90.93 C ATOM 8118 CA ASN P 583 36.256-112.994 -51.370 1.00 88.66 C ATOM 8119 CA LEU P 584 33.282-113.478 -53.696 1.00102.85 C ATOM 8120 CA GLN P 585 31.217-116.591 -54.442 1.00109.42 C ATOM 8121 CA SER P 586 31.024-116.509 -58.244 1.00127.34 C ATOM 8122 CA SER P 587 31.329-120.280 -58.726 1.00127.24 C ATOM 8123 CA SER P 588 34.101-120.019 -56.129 1.00119.69 C ATOM 8124 CA THR P 589 34.098-122.098 -52.948 1.00122.67 C ATOM 8125 CA ASP P 590 32.761-119.446 -50.576 1.00109.06 C ATOM 8126 CA PRO P 591 32.880-117.984 -48.074 1.00112.44 C ATOM 8127 CA ALA P 592 36.140-116.639 -46.656 1.00104.59 C ATOM 8128 CA THR P 593 35.062-115.385 -43.230 1.00 98.09 C ATOM 8129 CA GLY P 594 38.303-114.366 -41.524 1.00 89.37 C ATOM 8130 CA ASP P 595 38.790-113.531 -37.851 1.00102.14 C ATOM 8131 CA VAL P 596 39.401-109.918 -36.817 1.00 95.49 C ATOM 8132 CA HIS P 597 42.073-109.231 -34.202 1.00 92.97 C ATOM 8133 CA VAL P 598 42.255-105.458 -34.639 1.00 94.09 C ATOM 8134 CA MET P 599 39.493-102.964 -35.439 1.00 94.70 C ATOM 8135 CA GLY P 600 39.090 -99.353 -34.329 1.00 91.12 C ATOM 8136 CA ALA P 601 36.714 -96.648 -35.560 1.00 81.33 C ATOM 8137 CA LEU P 602 33.657 -97.331 -37.725 1.00 91.76 C ATOM 8138 CA PRO P 603 30.691 -94.916 -37.476 1.00 79.23 C ATOM 8139 CA GLY P 604 28.255 -96.313 -34.917 1.00 80.77 C ATOM 8140 CA MET P 605 30.633 -97.659 -32.279 1.00 84.55 C ATOM 8141 CA VAL P 606 29.785 -97.408 -28.579 1.00 82.88 C ATOM 8142 CA TRP P 607 32.103 -98.330 -25.710 1.00 78.73 C ATOM 8143 CA GLN P 608 32.960 -97.847 -22.042 1.00 77.39 C ATOM 8144 CA ASP P 609 36.329 -96.704 -20.710 1.00 81.93 C ATOM 8145 CA ARG P 610 38.687 -98.254 -18.165 1.00 81.46 C ATOM 8146 CA ASP P 611 37.482 -98.025 -14.566 1.00 81.80 C ATOM 8147 CA VAL P 612 39.498 -96.149 -11.947 1.00 82.37 C ATOM 8148 CA TYR P 613 40.692 -97.650 -8.664 1.00 81.22 C ATOM 8149 CA LEU P 614 41.290 -96.520 -5.081 1.00 76.69 C ATOM 8150 CA GLN P 615 45.056 -96.861 -5.525 1.00 86.08 C ATOM 8151 CA GLY P 616 44.828 -96.073 -9.229 1.00 82.75 C ATOM 8152 CA PRO P 617 45.892 -92.951 -11.169 1.00 74.49 C ATOM 8153 CA ILE P 618 43.756 -89.805 -11.366 1.00 77.49 C ATOM 8154 CA TRP P 619 44.726 -87.503 -14.230 1.00 77.29 C ATOM 8155 CA ALA P 620 47.195 -87.360 -17.111 1.00 64.33 C ATOM 8156 CA LYS P 621 48.439 -84.572 -19.370 1.00 72.85 C ATOM 8157 CA ILE P 622 47.089 -84.975 -22.900 1.00 77.90 C ATOM 8158 CA PRO P 623 50.085 -84.696 -25.280 1.00 82.79 C ATOM 8159 CA HIS P 624 50.007 -81.454 -27.274 1.00 87.15 C ATOM 8160 CA THR P 625 49.886 -82.478 -30.933 1.00 86.47 C ATOM 8161 CA ASP P 626 47.882 -81.846 -34.099 1.00 82.11 C ATOM 8162 CA GLY P 627 45.245 -84.389 -33.138 1.00 86.52 C ATOM 8163 CA HIS P 628 44.108 -87.244 -30.922 1.00 83.96 C ATOM 8164 CA PHE P 629 41.159 -89.571 -30.327 1.00 80.89 C ATOM 8165 CA HIS P 630 38.998 -89.920 -27.213 1.00 70.83 C ATOM 8166 CA PRO P 631 41.960 -88.619 -25.142 1.00 73.88 C ATOM 8167 CA SER P 632 40.999 -90.858 -22.219 1.00 79.76 C ATOM 8168 CA PRO P 633 44.167 -91.926 -20.357 1.00 83.69 C ATOM 8169 CA LEU P 634 44.549 -95.629 -21.180 1.00 87.40 C ATOM 8170 CA MET P 635 45.626 -96.251 -17.588 1.00 75.30 C ATOM 8171 CA GLY P 636 42.277 -94.769 -16.591 1.00 81.41 C ATOM 8172 CA GLY P 637 41.252 -91.470 -15.038 1.00 78.26 C ATOM 8173 CA PHE P 638 40.888 -88.071 -16.688 1.00 78.45 C ATOM 8174 CA GLY P 639 42.663 -86.509 -19.658 1.00 76.11 C ATOM 8175 CA LEU P 640 43.601 -82.891 -19.017 1.00 78.38 C ATOM 8176 CA LYS P 641 45.059 -80.462 -21.550 1.00 80.37 C ATOM 8177 CA HIS P 642 46.059 -78.397 -18.528 1.00 82.50 C ATOM 8178 CA PRO P 643 46.423 -80.791 -15.554 1.00 78.84 C ATOM 8179 CA PRO P 644 47.606 -79.886 -12.026 1.00 77.47 C ATOM 8180 CA PRO P 645 51.064 -78.369 -12.664 1.00 78.79 C ATOM 8181 CA GLN P 646 54.245 -79.939 -11.316 1.00 79.09 C ATOM 8182 CA ILE P 647 55.321 -78.663 -7.905 1.00 75.45 C ATOM 8183 CA LEU P 648 59.117 -78.777 -7.629 1.00 74.48 C ATOM 8184 CA ILE P 649 61.077 -78.447 -4.385 1.00 76.46 C ATOM 8185 CA LYS P 650 64.809 -78.217 -3.658 1.00 76.66 C ATOM 8186 CA ASN P 651 67.140 -77.679 -0.707 1.00 75.39 C ATOM 8187 CA THR P 652 69.312 -74.587 -1.100 1.00 78.51 C ATOM 8188 CA PRO P 653 73.012 -75.562 -1.099 1.00 79.29 C ATOM 8189 CA VAL P 654 75.046 -74.184 1.804 1.00 81.36 C ATOM 8190 CA PRO P 655 78.780 -74.083 0.930 1.00 91.68 C ATOM 8191 CA ALA P 656 81.202 -75.156 3.664 1.00 90.14 C ATOM 8192 CA ASN P 657 84.204 -73.088 4.766 1.00 93.03 C ATOM 8193 CA PRO P 658 85.988 -71.732 1.653 1.00 86.78 C ATOM 8194 CA PRO P 659 89.786 -71.253 1.322 1.00 89.50 C ATOM 8195 CA ALA P 660 91.707 -68.100 2.256 1.00 85.80 C ATOM 8196 CA GLU P 661 92.597 -67.189 -1.325 1.00 90.24 C ATOM 8197 CA PHE P 662 90.550 -67.055 -4.536 1.00 91.89 C ATOM 8198 CA SER P 663 90.021 -70.097 -6.761 1.00 89.88 C ATOM 8199 CA ALA P 664 87.917 -69.862 -9.926 1.00 87.55 C ATOM 8200 CA THR P 665 87.435 -73.634 -9.763 1.00 93.13 C ATOM 8201 CA LYS P 666 83.892 -74.975 -9.409 1.00 87.88 C ATOM 8202 CA PHE P 667 82.965 -75.035 -5.722 1.00 89.96 C ATOM 8203 CA ALA P 668 82.289 -78.512 -4.330 1.00 87.71 C ATOM 8204 CA SER P 669 82.529 -78.255 -0.536 1.00 88.08 C ATOM 8205 CA PHE P 670 78.922 -78.170 0.669 1.00 88.17 C ATOM 8206 CA ILE P 671 77.364 -78.692 4.096 1.00 87.71 C ATOM 8207 CA THR P 672 75.212 -81.825 3.995 1.00 94.73 C ATOM 8208 CA GLN P 673 71.669 -81.166 5.202 1.00 92.18 C ATOM 8209 CA TYR P 674 68.048 -82.175 4.615 1.00 85.25 C ATOM 8210 CA SER P 675 64.563 -80.787 5.252 1.00 81.92 C ATOM 8211 CA THR P 676 61.153 -81.927 6.474 1.00 81.88 C ATOM 8212 CA GLY P 677 57.660 -80.492 6.804 1.00 73.07 C ATOM 8213 CA GLN P 678 53.942 -80.996 6.274 1.00 76.42 C ATOM 8214 CA VAL P 679 51.840 -80.520 3.150 1.00 73.29 C ATOM 8215 CA SER P 680 48.108 -80.012 2.672 1.00 77.23 C ATOM 8216 CA VAL P 681 46.009 -80.803 -0.394 1.00 70.84 C ATOM 8217 CA GLU P 682 42.348 -79.864 -0.747 1.00 80.81 C ATOM 8218 CA ILE P 683 40.232 -81.059 -3.666 1.00 81.76 C ATOM 8219 CA GLU P 684 36.562 -80.405 -4.384 1.00 85.43 C ATOM 8220 CA TRP P 685 34.863 -83.229 -6.275 1.00 75.60 C ATOM 8221 CA GLU P 686 31.607 -82.754 -8.158 1.00 75.90 C ATOM 8222 CA LEU P 687 29.313 -85.765 -7.846 1.00 78.53 C ATOM 8223 CA GLN P 688 26.447 -86.989 -10.004 1.00 80.58 C ATOM 8224 CA LYS P 689 23.587 -88.537 -8.030 1.00 82.99 C ATOM 8225 CA GLU P 690 21.853 -91.590 -9.497 1.00 89.54 C ATOM 8226 CA ASN P 691 18.293 -91.545 -10.828 1.00 89.46 C ATOM 8227 CA SER P 692 17.128 -95.120 -11.394 1.00 90.53 C ATOM 8228 CA LYS P 693 13.636 -96.568 -11.006 1.00 79.89 C ATOM 8229 CA ARG P 694 15.211-100.013 -10.706 1.00 82.13 C ATOM 8230 CA TRP P 695 12.993-102.081 -8.417 1.00 77.00 C ATOM 8231 CA ASN P 696 15.362-104.839 -7.287 1.00 75.07 C ATOM 8232 CA PRO P 697 18.339-104.088 -4.980 1.00 75.24 C ATOM 8233 CA GLU P 698 21.757-103.074 -6.318 1.00 83.50 C ATOM 8234 CA VAL P 699 25.217-104.601 -5.999 1.00 70.73 C ATOM 8235 CA GLN P 700 27.212-102.865 -3.270 1.00 82.88 C ATOM 8236 CA TYR P 701 30.813-103.159 -2.123 1.00 82.66 C ATOM 8237 CA THR P 702 30.794-104.456 1.443 1.00 84.33 C ATOM 8238 CA SER P 703 33.090-105.971 4.063 1.00 81.02 C ATOM 8239 CA ASN P 704 32.916-109.635 5.055 1.00 94.03 C ATOM 8240 CA TYR P 705 30.703-109.493 8.147 1.00 82.68 C ATOM 8241 CA ALA P 706 32.168-112.884 9.058 1.00 91.27 C ATOM 8242 CA LYS P 707 34.634-113.318 11.918 1.00 89.93 C ATOM 8243 CA SER P 708 38.253-112.513 11.045 1.00 88.18 C ATOM 8244 CA ALA P 709 41.638-112.024 12.718 1.00 94.48 C ATOM 8245 CA ASN P 710 42.497-109.010 10.559 1.00 91.21 C ATOM 8246 CA VAL P 711 40.287-106.025 9.758 1.00100.79 C ATOM 8247 CA ASP P 712 40.482-104.914 6.128 1.00 91.09 C ATOM 8248 CA PHE P 713 42.454-101.723 5.450 1.00 90.91 C ATOM 8249 CA THR P 714 44.056-101.413 8.881 1.00 88.74 C ATOM 8250 CA VAL P 715 47.389-102.112 10.569 1.00 90.79 C ATOM 8251 CA ASP P 716 48.970-105.309 11.865 1.00 91.41 C ATOM 8252 CA ASN P 717 50.621-105.944 15.229 1.00 93.54 C ATOM 8253 CA ASN P 718 53.854-104.588 13.752 1.00 97.86 C ATOM 8254 CA GLY P 719 52.060-101.429 12.653 1.00 94.80 C ATOM 8255 CA LEU P 720 51.790-101.491 8.872 1.00 87.43 C ATOM 8256 CA TYR P 721 48.937-100.271 6.673 1.00 85.25 C ATOM 8257 CA THR P 722 47.888-102.797 4.036 1.00 84.85 C ATOM 8258 CA GLU P 723 45.266-102.521 1.299 1.00 87.39 C ATOM 8259 CA PRO P 724 43.505-105.925 0.971 1.00 85.02 C ATOM 8260 CA ARG P 725 42.544-105.470 -2.687 1.00 82.66 C ATOM 8261 CA PRO P 726 41.882-102.894 -5.439 1.00 90.60 C ATOM 8262 CA ILE P 727 38.382-101.407 -5.695 1.00 85.40 C ATOM 8263 CA GLY P 728 36.536-100.376 -8.846 1.00 83.68 C ATOM 8264 CA THR P 729 33.701 -97.846 -9.008 1.00 80.62 C ATOM 8265 CA ARG P 730 31.065 -99.670 -11.047 1.00 84.52 C ATOM 8266 CA TYR P 731 28.421-101.176 -8.763 1.00 81.03 C ATOM 8267 CA LEU P 732 25.241 -99.195 -9.427 1.00 82.11 C ATOM 8268 CA THR P 733 23.233 -99.870 -12.583 1.00 86.11 C ATOM 8269 CA ARG P 734 21.728 -97.856 -15.433 1.00 80.17 C ATOM 8270 CA PRO P 735 19.760 -98.773 -18.580 1.00 76.43 C ATOM 8271 CA LEU P 736 21.906 -98.716 -21.723 1.00 85.51 C TER 8272 LEU P 736 ATOM 8273 CA VAL Q 221 -14.506 -59.511 70.371 1.00 86.30 C ATOM 8274 CA GLY Q 222 -18.264 -59.378 69.821 1.00 81.35 C ATOM 8275 CA ASN Q 223 -18.080 -59.687 66.048 1.00 81.58 C ATOM 8276 CA ALA Q 224 -18.069 -62.877 63.977 1.00 78.12 C ATOM 8277 CA SER Q 225 -14.690 -63.649 62.412 1.00 75.39 C ATOM 8278 CA GLY Q 226 -16.192 -65.607 59.517 1.00 77.02 C ATOM 8279 CA ASN Q 227 -19.237 -67.354 58.062 1.00 81.07 C ATOM 8280 CA TRP Q 228 -20.211 -70.986 57.486 1.00 82.61 C ATOM 8281 CA HIS Q 229 -19.112 -71.659 53.909 1.00 84.28 C ATOM 8282 CA CYS Q 230 -19.951 -75.243 52.947 1.00 84.31 C ATOM 8283 CA ASP Q 231 -21.331 -76.268 49.554 1.00 83.52 C ATOM 8284 CA SER Q 232 -20.545 -77.665 46.103 1.00 81.42 C ATOM 8285 CA THR Q 233 -20.713 -76.066 42.657 1.00 82.57 C ATOM 8286 CA TRP Q 234 -20.670 -77.888 39.323 1.00 86.13 C ATOM 8287 CA LEU Q 235 -19.255 -75.894 36.416 1.00 87.76 C ATOM 8288 CA GLY Q 236 -18.886 -77.861 33.191 1.00 80.67 C ATOM 8289 CA ASP Q 237 -15.286 -79.066 33.308 1.00 85.15 C ATOM 8290 CA ARG Q 238 -14.691 -77.988 36.907 1.00 80.54 C ATOM 8291 CA VAL Q 239 -16.167 -78.540 40.361 1.00 73.90 C ATOM 8292 CA ILE Q 240 -15.638 -76.559 43.560 1.00 81.74 C ATOM 8293 CA THR Q 241 -16.078 -78.132 46.994 1.00 78.68 C ATOM 8294 CA THR Q 242 -16.107 -76.118 50.219 1.00 84.45 C ATOM 8295 CA SER Q 243 -16.233 -77.764 53.649 1.00 81.03 C ATOM 8296 CA THR Q 244 -16.539 -76.299 57.144 1.00 82.34 C ATOM 8297 CA ARG Q 245 -16.189 -78.120 60.463 1.00 78.46 C ATOM 8298 CA THR Q 246 -16.038 -77.206 64.145 1.00 76.60 C ATOM 8299 CA TRP Q 247 -12.754 -78.154 65.806 1.00 78.25 C ATOM 8300 CA ALA Q 248 -11.443 -78.417 69.366 1.00 85.03 C ATOM 8301 CA LEU Q 249 -7.832 -78.226 70.549 1.00 80.96 C ATOM 8302 CA PRO Q 250 -6.609 -79.182 74.055 1.00 91.85 C ATOM 8303 CA THR Q 251 -3.160 -78.484 75.506 1.00 84.90 C ATOM 8304 CA TYR Q 252 -0.756 -81.293 74.607 1.00 83.24 C ATOM 8305 CA ASN Q 253 2.154 -82.580 76.695 1.00 81.79 C ATOM 8306 CA ASN Q 254 1.523 -79.682 79.072 1.00 88.58 C ATOM 8307 CA HIS Q 255 3.372 -77.251 76.793 1.00 85.52 C ATOM 8308 CA LEU Q 256 6.336 -79.632 76.600 1.00 79.88 C ATOM 8309 CA TYR Q 257 8.435 -81.463 74.026 1.00 91.21 C ATOM 8310 CA LYS Q 258 9.158 -85.081 74.948 1.00 89.13 C ATOM 8311 CA GLN Q 259 11.631 -87.689 73.717 1.00 84.10 C ATOM 8312 CA ILE Q 260 9.888 -90.929 72.753 1.00 92.21 C ATOM 8313 CA SER Q 261 11.160 -94.366 71.734 1.00 99.62 C ATOM 8314 CA SER Q 262 10.555 -98.114 71.899 1.00103.05 C ATOM 8315 CA ALA Q 263 13.039 -98.338 74.765 1.00103.90 C ATOM 8316 CA SER Q 264 11.857-100.607 77.580 1.00105.20 C ATOM 8317 CA THR Q 265 8.757-101.961 75.837 1.00110.31 C ATOM 8318 CA GLY Q 266 7.524-104.995 73.913 1.00104.22 C ATOM 8319 CA ALA Q 267 10.826-104.618 72.070 1.00 99.58 C ATOM 8320 CA SER Q 268 10.830-106.427 68.718 1.00 96.30 C ATOM 8321 CA ASN Q 269 13.704-105.287 66.503 1.00106.92 C ATOM 8322 CA ASP Q 270 11.141-104.676 63.758 1.00 97.88 C ATOM 8323 CA ASN Q 271 9.071-102.155 65.717 1.00 89.87 C ATOM 8324 CA HIS Q 272 11.749 -99.935 67.257 1.00 94.09 C ATOM 8325 CA TYR Q 273 11.358 -96.176 66.858 1.00100.55 C ATOM 8326 CA PHE Q 274 12.865 -92.882 68.011 1.00 92.95 C ATOM 8327 CA GLY Q 275 11.203 -89.478 67.769 1.00 83.69 C ATOM 8328 CA TYR Q 276 9.663 -86.608 69.714 1.00 79.45 C ATOM 8329 CA SER Q 277 6.253 -85.401 70.890 1.00 84.62 C ATOM 8330 CA THR Q 278 5.287 -81.770 70.295 1.00 90.82 C ATOM 8331 CA PRO Q 279 2.661 -79.668 72.131 1.00 84.40 C ATOM 8332 CA TRP Q 280 1.353 -78.773 68.668 1.00 84.88 C ATOM 8333 CA GLY Q 281 -1.735 -79.945 66.805 1.00 81.92 C ATOM 8334 CA TYR Q 282 -2.345 -80.076 63.060 1.00 83.58 C ATOM 8335 CA PHE Q 283 -5.178 -79.778 60.543 1.00 75.23 C ATOM 8336 CA ASP Q 284 -5.607 -82.635 58.076 1.00 86.24 C ATOM 8337 CA PHE Q 285 -8.136 -83.289 55.320 1.00 88.34 C ATOM 8338 CA ASN Q 286 -6.286 -85.867 53.232 1.00 76.23 C ATOM 8339 CA ARG Q 287 -9.513 -87.881 53.014 1.00 75.53 C ATOM 8340 CA PHE Q 288 -11.869 -87.516 50.045 1.00 75.37 C ATOM 8341 CA HIS Q 289 -15.065 -87.621 52.105 1.00 82.96 C ATOM 8342 CA CYS Q 290 -13.813 -84.438 53.774 1.00 87.80 C ATOM 8343 CA HIS Q 291 -14.779 -82.539 50.629 1.00 84.06 C ATOM 8344 CA PHE Q 292 -17.106 -84.514 48.369 1.00 76.98 C ATOM 8345 CA SER Q 293 -20.527 -85.635 49.545 1.00 83.59 C ATOM 8346 CA PRO Q 294 -21.842 -89.134 48.757 1.00 76.61 C ATOM 8347 CA ARG Q 295 -24.089 -87.650 46.058 1.00 76.32 C ATOM 8348 CA ASP Q 296 -21.259 -85.486 44.718 1.00 85.55 C ATOM 8349 CA TRP Q 297 -18.944 -88.496 44.747 1.00 79.70 C ATOM 8350 CA GLN Q 298 -21.591 -90.249 42.657 1.00 80.49 C ATOM 8351 CA ARG Q 299 -21.926 -87.463 40.087 1.00 78.06 C ATOM 8352 CA LEU Q 300 -18.156 -87.425 39.677 1.00 79.91 C ATOM 8353 CA ILE Q 301 -17.981 -91.192 39.175 1.00 84.75 C ATOM 8354 CA ASN Q 302 -20.842 -91.834 36.756 1.00 80.16 C ATOM 8355 CA ASN Q 303 -19.914 -88.985 34.409 1.00 78.04 C ATOM 8356 CA ASN Q 304 -16.151 -88.390 34.438 1.00 80.35 C ATOM 8357 CA TRP Q 305 -13.196 -90.330 33.020 1.00 85.31 C ATOM 8358 CA GLY Q 306 -10.861 -88.495 35.388 1.00 78.28 C ATOM 8359 CA PHE Q 307 -10.249 -85.622 37.786 1.00 75.37 C ATOM 8360 CA ARG Q 308 -7.510 -83.742 39.645 1.00 73.38 C ATOM 8361 CA PRO Q 309 -6.891 -81.104 42.345 1.00 71.33 C ATOM 8362 CA LYS Q 310 -6.233 -77.509 41.251 1.00 82.24 C ATOM 8363 CA ARG Q 311 -6.475 -74.724 43.827 1.00 82.35 C ATOM 8364 CA LEU Q 312 -6.823 -74.601 47.608 1.00 79.32 C ATOM 8365 CA ASN Q 313 -8.220 -72.038 50.044 1.00 76.04 C ATOM 8366 CA PHE Q 314 -7.840 -72.548 53.792 1.00 69.61 C ATOM 8367 CA LYS Q 315 -9.666 -70.445 56.381 1.00 79.60 C ATOM 8368 CA LEU Q 316 -9.413 -70.371 60.171 1.00 68.05 C ATOM 8369 CA PHE Q 317 -11.915 -68.229 62.063 1.00 72.12 C ATOM 8370 CA ASN Q 318 -14.123 -67.740 65.126 1.00 75.71 C ATOM 8371 CA ILE Q 319 -11.338 -68.487 67.599 1.00 76.12 C ATOM 8372 CA GLN Q 320 -12.780 -69.368 71.001 1.00 81.67 C ATOM 8373 CA VAL Q 321 -10.223 -69.864 73.768 1.00 84.68 C ATOM 8374 CA LYS Q 322 -11.874 -71.370 76.844 1.00 95.92 C ATOM 8375 CA GLU Q 323 -10.316 -71.485 80.310 1.00 96.91 C ATOM 8376 CA VAL Q 324 -11.160 -74.353 82.667 1.00102.69 C ATOM 8377 CA THR Q 325 -10.797 -74.845 86.427 1.00110.93 C ATOM 8378 CA THR Q 326 -11.912 -77.603 88.800 1.00128.21 C ATOM 8379 CA ASN Q 327 -12.308 -77.941 92.573 1.00136.86 C ATOM 8380 CA ASP Q 328 -13.988 -80.404 94.942 1.00140.85 C ATOM 8381 CA GLY Q 329 -15.972 -81.945 92.092 1.00134.03 C ATOM 8382 CA VAL Q 330 -17.008 -78.528 90.804 1.00134.24 C ATOM 8383 CA THR Q 331 -15.885 -77.970 87.212 1.00121.44 C ATOM 8384 CA THR Q 332 -16.514 -74.532 85.705 1.00104.52 C ATOM 8385 CA ILE Q 333 -15.406 -73.279 82.287 1.00103.69 C ATOM 8386 CA ALA Q 334 -14.824 -69.607 81.474 1.00 99.50 C ATOM 8387 CA ASN Q 335 -13.691 -67.366 78.621 1.00 90.67 C ATOM 8388 CA ASN Q 336 -10.103 -66.138 78.495 1.00 91.01 C ATOM 8389 CA LEU Q 337 -10.751 -63.239 76.125 1.00 75.58 C ATOM 8390 CA THR Q 338 -7.150 -62.031 76.348 1.00 79.18 C ATOM 8391 CA SER Q 339 -5.696 -65.327 75.122 1.00 82.02 C ATOM 8392 CA THR Q 340 -4.048 -66.323 71.849 1.00 73.44 C ATOM 8393 CA VAL Q 341 -3.598 -69.453 69.748 1.00 78.49 C ATOM 8394 CA GLN Q 342 -0.585 -69.777 67.452 1.00 80.99 C ATOM 8395 CA VAL Q 343 -0.798 -70.961 63.842 1.00 79.03 C ATOM 8396 CA PHE Q 344 1.678 -71.366 60.988 1.00 72.82 C ATOM 8397 CA SER Q 345 2.092 -73.245 57.710 1.00 79.89 C ATOM 8398 CA ASP Q 346 5.182 -75.283 56.864 1.00 84.81 C ATOM 8399 CA SER Q 347 5.138 -74.026 53.279 1.00 83.21 C ATOM 8400 CA GLU Q 348 8.834 -74.831 52.874 1.00 86.58 C ATOM 8401 CA TYR Q 349 8.503 -78.476 53.900 1.00 84.91 C ATOM 8402 CA GLN Q 350 11.170 -78.007 56.558 1.00 88.59 C ATOM 8403 CA LEU Q 351 9.271 -80.133 59.077 1.00 80.19 C ATOM 8404 CA PRO Q 352 8.652 -83.909 58.870 1.00 75.95 C ATOM 8405 CA TYR Q 353 5.595 -84.507 56.674 1.00 79.36 C ATOM 8406 CA VAL Q 354 3.159 -86.870 58.403 1.00 80.89 C ATOM 8407 CA LEU Q 355 0.118 -86.597 56.126 1.00 90.04 C ATOM 8408 CA GLY Q 356 1.339 -89.328 53.788 1.00 90.19 C ATOM 8409 CA SER Q 357 0.411 -91.915 56.406 1.00 88.93 C ATOM 8410 CA ALA Q 358 -3.335 -92.587 56.465 1.00 86.75 C ATOM 8411 CA HIS Q 359 -3.922 -91.385 60.028 1.00 83.38 C ATOM 8412 CA GLN Q 360 -7.131 -90.394 61.797 1.00 88.96 C ATOM 8413 CA GLY Q 361 -8.200 -86.964 63.010 1.00 86.29 C ATOM 8414 CA CYS Q 362 -9.225 -85.514 59.663 1.00 86.41 C ATOM 8415 CA LEU Q 363 -12.340 -83.435 59.068 1.00 84.54 C ATOM 8416 CA PRO Q 364 -15.489 -85.478 59.839 1.00 76.56 C ATOM 8417 CA PRO Q 365 -17.268 -86.693 56.673 1.00 83.66 C ATOM 8418 CA PHE Q 366 -20.463 -85.411 58.305 1.00 78.51 C ATOM 8419 CA PRO Q 367 -20.654 -81.584 58.509 1.00 75.93 C ATOM 8420 CA ALA Q 368 -22.560 -81.473 61.810 1.00 79.79 C ATOM 8421 CA ASP Q 369 -19.886 -83.576 63.523 1.00 78.09 C ATOM 8422 CA VAL Q 370 -17.233 -82.032 65.771 1.00 73.68 C ATOM 8423 CA PHE Q 371 -13.628 -83.257 65.869 1.00 80.71 C ATOM 8424 CA MET Q 372 -10.381 -82.801 67.788 1.00 79.78 C ATOM 8425 CA ILE Q 373 -7.076 -81.626 66.349 1.00 80.19 C ATOM 8426 CA PRO Q 374 -4.562 -84.510 66.129 1.00 80.66 C ATOM 8427 CA GLN Q 375 -1.276 -84.075 68.003 1.00 85.41 C ATOM 8428 CA TYR Q 376 1.901 -83.656 65.956 1.00 81.14 C ATOM 8429 CA GLY Q 377 4.694 -86.200 66.362 1.00 78.34 C ATOM 8430 CA TYR Q 378 7.677 -87.038 64.172 1.00 78.67 C ATOM 8431 CA LEU Q 379 10.409 -89.678 63.941 1.00 80.71 C ATOM 8432 CA THR Q 380 14.107 -89.665 63.040 1.00 87.67 C ATOM 8433 CA LEU Q 381 17.080 -91.951 62.385 1.00 85.66 C ATOM 8434 CA ASN Q 382 16.695 -94.702 64.981 1.00 94.37 C ATOM 8435 CA ASN Q 383 18.978 -97.614 65.840 1.00101.56 C ATOM 8436 CA GLY Q 384 16.863-100.015 67.882 1.00 91.54 C ATOM 8437 CA SER Q 385 15.248 -97.720 70.439 1.00 99.42 C ATOM 8438 CA GLN Q 386 18.488 -95.737 70.258 1.00 94.58 C ATOM 8439 CA ALA Q 387 19.151 -92.733 68.023 1.00 91.43 C ATOM 8440 CA VAL Q 388 22.331 -91.810 66.159 1.00 89.59 C ATOM 8441 CA GLY Q 389 24.304 -88.588 65.761 1.00 90.12 C ATOM 8442 CA ARG Q 390 22.781 -87.676 62.413 1.00 81.89 C ATOM 8443 CA SER Q 391 19.286 -87.651 63.926 1.00 89.46 C ATOM 8444 CA SER Q 392 17.216 -84.459 63.795 1.00 80.60 C ATOM 8445 CA PHE Q 393 15.272 -82.726 66.564 1.00 85.48 C ATOM 8446 CA TYR Q 394 12.926 -79.972 65.398 1.00 84.13 C ATOM 8447 CA CYS Q 395 11.374 -77.201 67.486 1.00 78.89 C ATOM 8448 CA LEU Q 396 8.117 -75.781 66.132 1.00 82.92 C ATOM 8449 CA GLU Q 397 8.618 -72.755 68.384 1.00 83.53 C ATOM 8450 CA TYR Q 398 11.555 -71.791 66.179 1.00 83.16 C ATOM 8451 CA PHE Q 399 9.068 -70.998 63.414 1.00 84.27 C ATOM 8452 CA PRO Q 400 7.452 -67.584 62.881 1.00 82.20 C ATOM 8453 CA SER Q 401 3.776 -68.067 63.745 1.00 85.20 C ATOM 8454 CA GLN Q 402 0.692 -65.847 63.723 1.00 80.01 C ATOM 8455 CA MET Q 403 -0.940 -65.379 67.125 1.00 78.66 C ATOM 8456 CA LEU Q 404 -4.725 -65.020 67.128 1.00 79.69 C ATOM 8457 CA ARG Q 405 -7.171 -63.744 69.741 1.00 66.72 C ATOM 8458 CA THR Q 406 -10.935 -64.299 69.822 1.00 76.14 C ATOM 8459 CA GLY Q 407 -11.468 -61.634 67.159 1.00 75.79 C ATOM 8460 CA ASN Q 408 -8.712 -62.734 64.783 1.00 70.15 C ATOM 8461 CA ASN Q 409 -8.496 -65.196 61.889 1.00 69.95 C ATOM 8462 CA PHE Q 410 -6.106 -66.978 59.521 1.00 69.76 C ATOM 8463 CA THR Q 411 -6.279 -67.471 55.755 1.00 80.24 C ATOM 8464 CA PHE Q 412 -4.060 -69.363 53.312 1.00 66.80 C ATOM 8465 CA SER Q 413 -4.039 -70.220 49.605 1.00 71.53 C ATOM 8466 CA TYR Q 414 -2.302 -73.101 47.828 1.00 72.95 C ATOM 8467 CA THR Q 415 -1.870 -74.210 44.214 1.00 70.71 C ATOM 8468 CA PHE Q 416 -1.601 -77.913 43.378 1.00 74.06 C ATOM 8469 CA GLU Q 417 1.185 -78.835 40.969 1.00 78.65 C ATOM 8470 CA ASP Q 418 0.478 -80.399 37.571 1.00 90.34 C ATOM 8471 CA VAL Q 419 -0.407 -84.087 37.944 1.00 87.35 C ATOM 8472 CA PRO Q 420 -2.124 -86.712 35.726 1.00 75.71 C ATOM 8473 CA PHE Q 421 -5.869 -87.312 36.061 1.00 78.71 C ATOM 8474 CA HIS Q 422 -7.024 -90.217 38.213 1.00 83.65 C ATOM 8475 CA SER Q 423 -8.354 -93.227 36.310 1.00 81.31 C ATOM 8476 CA SER Q 424 -12.104 -93.062 36.879 1.00 79.91 C ATOM 8477 CA TYR Q 425 -12.615 -95.482 34.010 1.00 82.68 C ATOM 8478 CA ALA Q 426 -12.537 -99.220 33.374 1.00 82.70 C ATOM 8479 CA HIS Q 427 -11.018-100.732 30.238 1.00 80.38 C ATOM 8480 CA SER Q 428 -13.330-102.437 27.742 1.00 86.58 C ATOM 8481 CA GLN Q 429 -10.515-104.653 26.472 1.00 79.95 C ATOM 8482 CA SER Q 430 -7.909-106.940 28.031 1.00 87.68 C ATOM 8483 CA LEU Q 431 -4.260-106.385 27.085 1.00 85.44 C ATOM 8484 CA ASP Q 432 -4.136-109.930 25.702 1.00 89.67 C ATOM 8485 CA ARG Q 433 -7.293-109.399 23.642 1.00 86.96 C ATOM 8486 CA LEU Q 434 -6.799-106.473 21.245 1.00 78.80 C ATOM 8487 CA MET Q 435 -6.328-108.149 17.858 1.00 82.34 C ATOM 8488 CA ASN Q 436 -9.030-108.594 15.223 1.00 80.35 C ATOM 8489 CA PRO Q 437 -10.959-111.862 15.778 1.00 88.58 C ATOM 8490 CA LEU Q 438 -11.554-112.149 12.021 1.00 83.70 C ATOM 8491 CA ILE Q 439 -8.098-111.781 10.484 1.00 84.80 C ATOM 8492 CA ASP Q 440 -4.988-113.956 10.681 1.00 87.92 C ATOM 8493 CA GLN Q 441 -1.457-112.634 11.186 1.00 79.00 C ATOM 8494 CA TYR Q 442 1.336-112.510 8.617 1.00 86.47 C ATOM 8495 CA LEU Q 443 3.653-113.725 11.377 1.00 84.15 C ATOM 8496 CA TYR Q 444 4.522-117.347 12.148 1.00 94.31 C ATOM 8497 CA TYR Q 445 5.682-119.250 15.228 1.00103.20 C ATOM 8498 CA LEU Q 446 6.874-122.712 16.248 1.00101.91 C ATOM 8499 CA ASN Q 447 3.621-124.689 16.275 1.00106.40 C ATOM 8500 CA ARG Q 448 4.726-128.268 16.944 1.00108.32 C ATOM 8501 CA THR Q 449 8.150-129.703 17.751 1.00112.01 C ATOM 8502 CA GLN Q 450 7.010-133.304 18.205 1.00116.47 C ATOM 8503 CA ASN Q 451 5.579-133.985 14.742 1.00128.37 C ATOM 8504 CA GLN Q 452 2.748-136.511 14.708 1.00143.93 C ATOM 8505 CA SER Q 453 2.587-139.070 11.897 1.00147.34 C ATOM 8506 CA GLY Q 454 2.163-142.487 13.494 1.00142.31 C ATOM 8507 CA SER Q 455 5.710-142.949 14.760 1.00142.12 C ATOM 8508 CA ALA Q 456 4.702-141.721 18.218 1.00146.98 C ATOM 8509 CA GLN Q 457 7.675-139.349 18.250 1.00135.89 C ATOM 8510 CA ASN Q 458 9.738-137.997 15.356 1.00127.80 C ATOM 8511 CA LYS Q 459 11.127-134.570 16.306 1.00121.04 C ATOM 8512 CA ASP Q 460 10.793-132.233 13.310 1.00125.41 C ATOM 8513 CA LEU Q 461 9.943-128.521 13.315 1.00104.90 C ATOM 8514 CA LEU Q 462 6.618-127.039 12.201 1.00102.98 C ATOM 8515 CA PHE Q 463 5.300-123.469 12.193 1.00102.90 C ATOM 8516 CA SER Q 464 1.886-121.806 11.934 1.00107.23 C ATOM 8517 CA ARG Q 465 0.541-118.251 11.712 1.00 98.97 C ATOM 8518 CA GLY Q 466 -1.695-116.610 14.306 1.00 87.19 C ATOM 8519 CA SER Q 467 -5.465-116.917 14.027 1.00 87.97 C ATOM 8520 CA PRO Q 468 -8.682-116.292 16.002 1.00 81.55 C ATOM 8521 CA ALA Q 469 -8.471-120.049 16.599 1.00 92.21 C ATOM 8522 CA GLY Q 470 -5.425-119.626 18.829 1.00 92.45 C ATOM 8523 CA MET Q 471 -5.187-116.161 20.354 1.00 89.51 C ATOM 8524 CA SER Q 472 -3.004-117.160 23.306 1.00 93.79 C ATOM 8525 CA VAL Q 473 -0.172-117.907 20.873 1.00 98.87 C ATOM 8526 CA GLN Q 474 -0.358-114.765 18.728 1.00 90.03 C ATOM 8527 CA PRO Q 475 2.497-112.221 18.863 1.00 85.44 C ATOM 8528 CA LYS Q 476 1.469-109.259 21.027 1.00 91.23 C ATOM 8529 CA ASN Q 477 3.093-105.838 21.414 1.00 85.05 C ATOM 8530 CA TRP Q 478 2.937-105.144 25.148 1.00 80.81 C ATOM 8531 CA LEU Q 479 3.129-106.847 28.549 1.00 80.31 C ATOM 8532 CA PRO Q 480 1.015-106.666 31.733 1.00 82.09 C ATOM 8533 CA GLY Q 481 2.162-104.483 34.624 1.00 88.64 C ATOM 8534 CA PRO Q 482 4.767-105.379 37.282 1.00 89.60 C ATOM 8535 CA CYS Q 483 4.030-108.060 39.884 1.00 99.92 C ATOM 8536 CA TYR Q 484 4.944-108.855 43.485 1.00 91.45 C ATOM 8537 CA ARG Q 485 3.002-111.983 44.426 1.00 93.36 C ATOM 8538 CA GLN Q 486 1.275-112.187 47.802 1.00 91.65 C ATOM 8539 CA GLN Q 487 -0.407-115.023 49.691 1.00 99.09 C ATOM 8540 CA ARG Q 488 -4.110-115.707 49.165 1.00 90.45 C ATOM 8541 CA VAL Q 489 -6.779-115.603 51.874 1.00 95.73 C ATOM 8542 CA SER Q 490 -10.395-116.787 51.803 1.00102.07 C ATOM 8543 CA LYS Q 491 -13.147-114.845 53.572 1.00 98.48 C ATOM 8544 CA THR Q 492 -14.575-118.158 54.774 1.00104.81 C ATOM 8545 CA LYS Q 493 -12.295-119.292 57.603 1.00109.00 C ATOM 8546 CA THR Q 494 -13.472-122.860 56.994 1.00107.91 C ATOM 8547 CA ASP Q 495 -11.648-122.637 53.664 1.00103.30 C ATOM 8548 CA ASN Q 496 -8.442-121.220 55.143 1.00106.20 C ATOM 8549 CA ASN Q 497 -5.280-123.126 56.033 1.00101.98 C ATOM 8550 CA ASN Q 498 -4.535-123.462 59.753 1.00109.06 C ATOM 8551 CA SER Q 499 -1.816-121.713 61.800 1.00110.78 C ATOM 8552 CA ASN Q 500 -1.031-118.004 62.136 1.00110.49 C ATOM 8553 CA PHE Q 501 0.762-117.123 58.898 1.00108.27 C ATOM 8554 CA THR Q 502 -0.260-113.473 59.232 1.00 99.91 C ATOM 8555 CA TRP Q 503 3.384-112.554 59.798 1.00101.23 C ATOM 8556 CA THR Q 504 5.509-115.594 58.957 1.00103.81 C ATOM 8557 CA GLY Q 505 3.589-115.952 55.699 1.00102.80 C ATOM 8558 CA ALA Q 506 2.976-112.373 54.576 1.00104.45 C ATOM 8559 CA SER Q 507 5.173-110.621 52.018 1.00 91.02 C ATOM 8560 CA LYS Q 508 7.543-107.962 53.352 1.00 97.32 C ATOM 8561 CA TYR Q 509 10.728-106.060 52.510 1.00 93.58 C ATOM 8562 CA ASN Q 510 13.973-105.866 54.484 1.00 92.91 C ATOM 8563 CA LEU Q 511 15.253-102.365 55.246 1.00 89.48 C ATOM 8564 CA ASN Q 512 18.428-102.066 57.331 1.00 95.13 C ATOM 8565 CA GLY Q 513 17.720-105.153 59.423 1.00 98.01 C ATOM 8566 CA ARG Q 514 14.193-104.285 60.521 1.00 97.45 C ATOM 8567 CA GLU Q 515 11.814-105.632 57.879 1.00 90.14 C ATOM 8568 CA SER Q 516 8.330-104.203 57.329 1.00 93.25 C ATOM 8569 CA ILE Q 517 5.198-105.827 55.909 1.00 98.25 C ATOM 8570 CA ILE Q 518 3.916-104.739 52.503 1.00 86.01 C ATOM 8571 CA ASN Q 519 0.464-103.156 52.432 1.00 92.01 C ATOM 8572 CA PRO Q 520 -1.154-102.424 49.069 1.00 93.77 C ATOM 8573 CA GLY Q 521 2.025-102.911 47.057 1.00 74.51 C ATOM 8574 CA THR Q 522 2.285-103.339 43.301 1.00 82.47 C ATOM 8575 CA ALA Q 523 -1.075-102.462 41.752 1.00 80.63 C ATOM 8576 CA MET Q 524 -2.377-105.996 41.228 1.00 88.68 C ATOM 8577 CA ALA Q 525 -5.902-107.377 40.851 1.00 88.93 C ATOM 8578 CA SER Q 526 -7.555-108.701 44.015 1.00 90.75 C ATOM 8579 CA HIS Q 527 -9.418-111.749 42.719 1.00 90.82 C ATOM 8580 CA LYS Q 528 -9.825-113.474 39.357 1.00 94.56 C ATOM 8581 CA ASP Q 529 -12.912-114.703 37.507 1.00102.11 C ATOM 8582 CA ASP Q 530 -15.824-115.523 39.818 1.00108.21 C ATOM 8583 CA LYS Q 531 -13.701-116.284 42.885 1.00 97.79 C ATOM 8584 CA ASP Q 532 -14.718-112.983 44.489 1.00 98.69 C ATOM 8585 CA LYS Q 533 -14.230-114.544 47.928 1.00 96.59 C ATOM 8586 CA PHE Q 534 -10.427-114.380 47.871 1.00 97.27 C ATOM 8587 CA PHE Q 535 -8.157-111.421 48.611 1.00 89.49 C ATOM 8588 CA PRO Q 536 -4.450-110.654 49.196 1.00 91.24 C ATOM 8589 CA MET Q 537 -3.288-111.018 52.806 1.00 87.82 C ATOM 8590 CA SER Q 538 -1.978-107.451 52.654 1.00 91.54 C ATOM 8591 CA GLY Q 539 -2.666-106.144 49.156 1.00 93.60 C ATOM 8592 CA VAL Q 540 -6.020-104.409 49.577 1.00 90.21 C ATOM 8593 CA MET Q 541 -7.410-101.320 51.302 1.00 95.79 C ATOM 8594 CA ILE Q 542 -9.452-102.107 54.412 1.00 94.69 C ATOM 8595 CA PHE Q 543 -11.541 -99.411 56.094 1.00 88.30 C ATOM 8596 CA GLY Q 544 -13.147 -99.449 59.536 1.00 90.01 C ATOM 8597 CA LYS Q 545 -16.864 -99.521 60.282 1.00 92.46 C ATOM 8598 CA GLU Q 546 -17.798 -96.798 62.774 1.00 90.17 C ATOM 8599 CA SER Q 547 -18.271 -99.203 65.693 1.00 92.59 C ATOM 8600 CA ALA Q 548 -15.384-101.508 64.765 1.00 93.06 C ATOM 8601 CA GLY Q 549 -12.775-102.260 67.425 1.00 98.52 C ATOM 8602 CA ALA Q 550 -9.022-101.668 67.416 1.00 90.37 C ATOM 8603 CA SER Q 551 -7.487-105.127 67.856 1.00 99.30 C ATOM 8604 CA ASN Q 552 -10.171-107.830 67.731 1.00100.14 C ATOM 8605 CA THR Q 553 -12.926-107.196 65.175 1.00104.16 C ATOM 8606 CA ALA Q 554 -14.157-109.743 62.630 1.00 99.30 C ATOM 8607 CA LEU Q 555 -15.190-109.513 58.970 1.00 98.84 C ATOM 8608 CA ASP Q 556 -18.614-108.079 59.787 1.00102.87 C ATOM 8609 CA ASN Q 557 -16.887-105.019 61.262 1.00 99.40 C ATOM 8610 CA VAL Q 558 -14.579-104.168 58.359 1.00 94.93 C ATOM 8611 CA MET Q 559 -14.831-103.186 54.695 1.00 91.47 C ATOM 8612 CA ILE Q 560 -12.423-104.673 52.156 1.00 88.30 C ATOM 8613 CA THR Q 561 -11.958-102.945 48.805 1.00 89.50 C ATOM 8614 CA ASP Q 562 -12.089-105.015 45.616 1.00 86.26 C ATOM 8615 CA GLU Q 563 -9.551-103.968 42.982 1.00 87.30 C ATOM 8616 CA GLU Q 564 -11.201-105.720 40.041 1.00 90.99 C ATOM 8617 CA GLU Q 565 -11.377-103.297 37.104 1.00 89.77 C ATOM 8618 CA ILE Q 566 -7.619-103.816 36.764 1.00 85.59 C ATOM 8619 CA LYS Q 567 -7.579-107.461 35.672 1.00 94.28 C ATOM 8620 CA ALA Q 568 -7.332-106.222 32.083 1.00 84.26 C ATOM 8621 CA THR Q 569 -3.841-104.748 32.445 1.00 81.25 C ATOM 8622 CA ASN Q 570 -2.433-105.828 35.807 1.00 84.82 C ATOM 8623 CA PRO Q 571 -1.791-109.407 37.018 1.00 88.86 C ATOM 8624 CA VAL Q 572 -3.430-111.093 40.011 1.00 98.03 C ATOM 8625 CA ALA Q 573 -1.783-110.408 43.378 1.00 92.93 C ATOM 8626 CA THR Q 574 -2.106-114.035 44.506 1.00 89.23 C ATOM 8627 CA GLU Q 575 -1.209-115.980 41.358 1.00 98.32 C ATOM 8628 CA ARG Q 576 2.055-116.033 39.408 1.00 98.94 C ATOM 8629 CA PHE Q 577 3.230-113.491 36.842 1.00 95.23 C ATOM 8630 CA GLY Q 578 4.219-116.140 34.312 1.00 98.88 C ATOM 8631 CA THR Q 579 6.755-118.838 33.458 1.00 99.53 C ATOM 8632 CA VAL Q 580 10.404-118.621 32.390 1.00 91.12 C ATOM 8633 CA ALA Q 581 12.944-121.075 30.968 1.00 90.16 C ATOM 8634 CA VAL Q 582 15.760-122.158 33.288 1.00 93.73 C ATOM 8635 CA ASN Q 583 17.982-124.250 31.002 1.00 91.70 C ATOM 8636 CA LEU Q 584 18.769-125.534 27.503 1.00103.02 C ATOM 8637 CA GLN Q 585 17.596-128.686 25.710 1.00110.34 C ATOM 8638 CA SER Q 586 20.853-130.015 24.248 1.00122.89 C ATOM 8639 CA SER Q 587 20.068-133.697 24.846 1.00127.03 C ATOM 8640 CA SER Q 588 18.896-132.517 28.271 1.00117.55 C ATOM 8641 CA THR Q 589 15.412-133.271 29.590 1.00122.04 C ATOM 8642 CA ASP Q 590 13.799-129.922 28.802 1.00108.94 C ATOM 8643 CA PRO Q 591 12.188-127.640 29.573 1.00109.37 C ATOM 8644 CA ALA Q 592 12.589-125.892 32.926 1.00107.40 C ATOM 8645 CA THR Q 593 9.674-123.446 32.906 1.00 99.83 C ATOM 8646 CA GLY Q 594 9.706-121.897 36.376 1.00 91.55 C ATOM 8647 CA ASP Q 595 6.982-119.766 37.951 1.00 98.76 C ATOM 8648 CA VAL Q 596 7.565-116.034 38.421 1.00 99.14 C ATOM 8649 CA HIS Q 597 6.494-114.448 41.706 1.00 90.75 C ATOM 8650 CA VAL Q 598 8.249-111.105 41.261 1.00 89.08 C ATOM 8651 CA MET Q 599 8.826-109.066 38.104 1.00 96.98 C ATOM 8652 CA GLY Q 600 8.984-105.295 37.649 1.00 94.36 C ATOM 8653 CA ALA Q 601 10.138-103.212 34.678 1.00 84.91 C ATOM 8654 CA LEU Q 602 10.691-104.621 31.182 1.00 90.79 C ATOM 8655 CA PRO Q 603 10.257-102.262 28.191 1.00 79.10 C ATOM 8656 CA GLY Q 604 6.681-102.583 26.949 1.00 81.98 C ATOM 8657 CA MET Q 605 4.779-102.883 30.224 1.00 83.57 C ATOM 8658 CA VAL Q 606 1.356-101.277 30.638 1.00 80.70 C ATOM 8659 CA TRP Q 607 -0.628-101.098 33.874 1.00 82.26 C ATOM 8660 CA GLN Q 608 -3.337 -99.302 35.843 1.00 81.54 C ATOM 8661 CA ASP Q 609 -2.888 -97.776 39.293 1.00 83.30 C ATOM 8662 CA ARG Q 610 -4.795 -98.303 42.538 1.00 79.01 C ATOM 8663 CA ASP Q 611 -8.261 -96.743 42.594 1.00 82.35 C ATOM 8664 CA VAL Q 612 -9.160 -94.049 45.116 1.00 82.42 C ATOM 8665 CA TYR Q 613 -12.109 -94.237 47.510 1.00 76.27 C ATOM 8666 CA LEU Q 614 -14.601 -91.867 49.133 1.00 76.90 C ATOM 8667 CA GLN Q 615 -12.988 -92.378 52.545 1.00 84.38 C ATOM 8668 CA GLY Q 616 -9.584 -93.009 50.994 1.00 81.37 C ATOM 8669 CA PRO Q 617 -6.433 -90.839 50.950 1.00 74.36 C ATOM 8670 CA ILE Q 618 -5.930 -87.970 48.499 1.00 82.88 C ATOM 8671 CA TRP Q 619 -2.303 -86.901 48.160 1.00 73.52 C ATOM 8672 CA ALA Q 620 1.127 -87.862 49.484 1.00 68.40 C ATOM 8673 CA LYS Q 621 4.501 -86.111 49.545 1.00 70.79 C ATOM 8674 CA ILE Q 622 6.936 -87.782 47.154 1.00 78.24 C ATOM 8675 CA PRO Q 623 10.167 -88.426 49.122 1.00 81.36 C ATOM 8676 CA HIS Q 624 12.998 -86.150 47.975 1.00 82.96 C ATOM 8677 CA THR Q 625 15.770 -88.454 46.766 1.00 88.49 C ATOM 8678 CA ASP Q 626 18.015 -89.026 43.752 1.00 86.72 C ATOM 8679 CA GLY Q 627 15.359 -91.008 41.923 1.00 80.91 C ATOM 8680 CA HIS Q 628 12.036 -92.827 41.966 1.00 84.64 C ATOM 8681 CA PHE Q 629 9.656 -94.742 39.702 1.00 82.35 C ATOM 8682 CA HIS Q 630 6.062 -93.899 38.768 1.00 70.84 C ATOM 8683 CA PRO Q 631 5.783 -91.948 42.064 1.00 69.84 C ATOM 8684 CA SER Q 632 2.124 -92.938 42.422 1.00 72.43 C ATOM 8685 CA PRO Q 633 1.271 -93.272 46.139 1.00 79.63 C ATOM 8686 CA LEU Q 634 0.829 -97.018 46.681 1.00 83.35 C ATOM 8687 CA MET Q 635 -2.118 -96.277 48.962 1.00 73.68 C ATOM 8688 CA GLY Q 636 -3.659 -94.506 45.984 1.00 76.47 C ATOM 8689 CA GLY Q 637 -4.222 -90.855 45.137 1.00 77.51 C ATOM 8690 CA PHE Q 638 -1.739 -88.297 43.823 1.00 80.06 C ATOM 8691 CA GLY Q 639 2.016 -87.967 44.291 1.00 73.61 C ATOM 8692 CA LEU Q 640 3.053 -84.377 44.931 1.00 74.79 C ATOM 8693 CA LYS Q 641 6.615 -83.067 45.143 1.00 80.11 C ATOM 8694 CA HIS Q 642 5.070 -80.043 46.828 1.00 83.26 C ATOM 8695 CA PRO Q 643 1.793 -81.165 48.471 1.00 79.77 C ATOM 8696 CA PRO Q 644 -0.528 -79.024 50.634 1.00 74.78 C ATOM 8697 CA PRO Q 645 1.789 -77.887 53.464 1.00 76.98 C ATOM 8698 CA GLN Q 646 1.209 -78.880 57.080 1.00 80.80 C ATOM 8699 CA ILE Q 647 -0.919 -76.444 59.070 1.00 74.82 C ATOM 8700 CA LEU Q 648 0.153 -76.469 62.717 1.00 72.99 C ATOM 8701 CA ILE Q 649 -1.843 -74.986 65.597 1.00 76.65 C ATOM 8702 CA LYS Q 650 -1.062 -74.533 69.297 1.00 77.98 C ATOM 8703 CA ASN Q 651 -2.601 -72.960 72.397 1.00 82.00 C ATOM 8704 CA THR Q 652 -0.402 -70.251 73.906 1.00 75.41 C ATOM 8705 CA PRO Q 653 0.576 -71.191 77.488 1.00 80.00 C ATOM 8706 CA VAL Q 654 -0.738 -68.860 80.188 1.00 82.14 C ATOM 8707 CA PRO Q 655 1.387 -69.116 83.369 1.00 88.82 C ATOM 8708 CA ALA Q 656 -0.493 -69.119 86.676 1.00 87.60 C ATOM 8709 CA ASN Q 657 0.347 -66.821 89.589 1.00 94.69 C ATOM 8710 CA PRO Q 658 4.155 -66.728 90.047 1.00 91.51 C ATOM 8711 CA PRO Q 659 5.965 -66.436 93.426 1.00 92.51 C ATOM 8712 CA ALA Q 660 6.934 -63.177 95.143 1.00 86.08 C ATOM 8713 CA GLU Q 661 10.677 -63.662 94.660 1.00 87.75 C ATOM 8714 CA PHE Q 662 12.773 -64.707 91.656 1.00 92.27 C ATOM 8715 CA SER Q 663 13.454 -68.351 90.797 1.00 91.22 C ATOM 8716 CA ALA Q 664 15.528 -69.291 87.747 1.00 93.73 C ATOM 8717 CA THR Q 665 13.903 -72.733 87.822 1.00 88.17 C ATOM 8718 CA LYS Q 666 11.866 -73.818 84.797 1.00 89.05 C ATOM 8719 CA PHE Q 667 8.318 -72.497 85.170 1.00 89.32 C ATOM 8720 CA ALA Q 668 5.657 -75.210 85.435 1.00 89.60 C ATOM 8721 CA SER Q 669 2.546 -73.565 86.898 1.00 90.62 C ATOM 8722 CA PHE Q 670 0.241 -73.014 83.921 1.00 91.76 C ATOM 8723 CA ILE Q 671 -3.466 -72.213 83.680 1.00 85.71 C ATOM 8724 CA THR Q 672 -5.238 -75.139 82.028 1.00 97.19 C ATOM 8725 CA GLN Q 673 -7.316 -74.055 79.034 1.00 93.38 C ATOM 8726 CA TYR Q 674 -8.453 -75.177 75.581 1.00 88.20 C ATOM 8727 CA SER Q 675 -9.769 -73.628 72.369 1.00 82.23 C ATOM 8728 CA THR Q 676 -12.437 -74.203 69.734 1.00 86.28 C ATOM 8729 CA GLY Q 677 -13.468 -72.713 66.403 1.00 74.40 C ATOM 8730 CA GLN Q 678 -14.515 -73.348 62.817 1.00 77.99 C ATOM 8731 CA VAL Q 679 -12.392 -74.052 59.749 1.00 71.04 C ATOM 8732 CA SER Q 680 -13.133 -73.726 56.038 1.00 78.14 C ATOM 8733 CA VAL Q 681 -11.499 -75.574 53.150 1.00 75.79 C ATOM 8734 CA GLU Q 682 -12.174 -74.797 49.495 1.00 79.51 C ATOM 8735 CA ILE Q 683 -10.816 -76.972 46.692 1.00 83.14 C ATOM 8736 CA GLU Q 684 -11.274 -76.596 42.942 1.00 84.87 C ATOM 8737 CA TRP Q 685 -11.226 -79.905 41.076 1.00 75.57 C ATOM 8738 CA GLU Q 686 -10.593 -80.125 37.341 1.00 75.89 C ATOM 8739 CA LEU Q 687 -12.727 -82.792 35.682 1.00 77.19 C ATOM 8740 CA GLN Q 688 -12.311 -84.706 32.434 1.00 79.90 C ATOM 8741 CA LYS Q 689 -15.577 -85.387 30.613 1.00 85.99 C ATOM 8742 CA GLU Q 690 -15.991 -88.752 28.883 1.00 88.65 C ATOM 8743 CA ASN Q 691 -16.094 -89.171 25.109 1.00 87.86 C ATOM 8744 CA SER Q 692 -17.260 -92.691 24.275 1.00 88.67 C ATOM 8745 CA LYS Q 693 -19.340 -93.865 21.324 1.00 83.34 C ATOM 8746 CA ARG Q 694 -20.245 -96.967 23.328 1.00 81.47 C ATOM 8747 CA TRP Q 695 -23.741 -98.021 22.279 1.00 76.47 C ATOM 8748 CA ASN Q 696 -24.838-100.185 25.213 1.00 80.12 C ATOM 8749 CA PRO Q 697 -25.515 -98.657 28.670 1.00 76.04 C ATOM 8750 CA GLU Q 698 -22.780 -98.243 31.289 1.00 82.50 C ATOM 8751 CA VAL Q 699 -22.355 -99.573 34.821 1.00 71.59 C ATOM 8752 CA GLN Q 700 -23.399 -96.958 37.379 1.00 78.86 C ATOM 8753 CA TYR Q 701 -23.215 -96.844 41.162 1.00 78.32 C ATOM 8754 CA THR Q 702 -26.766 -96.734 42.503 1.00 84.30 C ATOM 8755 CA SER Q 703 -28.744 -97.192 45.710 1.00 80.70 C ATOM 8756 CA ASN Q 704 -30.943-100.224 46.336 1.00 92.92 C ATOM 8757 CA TYR Q 705 -34.362 -98.933 45.286 1.00 90.88 C ATOM 8758 CA ALA Q 706 -35.815-101.760 47.378 1.00 92.57 C ATOM 8759 CA LYS Q 707 -37.560-101.128 50.695 1.00 88.46 C ATOM 8760 CA SER Q 708 -35.229-100.730 53.683 1.00 92.50 C ATOM 8761 CA ALA Q 709 -35.298 -99.687 57.346 1.00 91.31 C ATOM 8762 CA ASN Q 710 -32.076 -97.692 57.049 1.00 94.67 C ATOM 8763 CA VAL Q 711 -31.132 -95.195 54.343 1.00 98.54 C ATOM 8764 CA ASP Q 712 -27.526 -95.509 53.173 1.00 88.37 C ATOM 8765 CA PHE Q 713 -25.123 -92.815 54.392 1.00 87.31 C ATOM 8766 CA THR Q 714 -27.417 -91.267 56.996 1.00 84.00 C ATOM 8767 CA VAL Q 715 -27.933 -91.317 60.760 1.00 91.48 C ATOM 8768 CA ASP Q 716 -29.607 -93.825 63.074 1.00 93.16 C ATOM 8769 CA ASN Q 717 -32.158 -93.185 65.822 1.00 96.36 C ATOM 8770 CA ASN Q 718 -29.249 -92.497 68.181 1.00 97.19 C ATOM 8771 CA GLY Q 719 -27.833 -89.951 65.744 1.00 99.21 C ATOM 8772 CA LEU Q 720 -24.675 -91.406 64.230 1.00 91.09 C ATOM 8773 CA TYR Q 721 -23.365 -91.068 60.676 1.00 83.74 C ATOM 8774 CA THR Q 722 -22.331 -94.382 59.126 1.00 85.10 C ATOM 8775 CA GLU Q 723 -20.804 -95.111 55.726 1.00 84.68 C ATOM 8776 CA PRO Q 724 -22.331 -98.383 54.404 1.00 82.13 C ATOM 8777 CA ARG Q 725 -19.344 -99.305 52.220 1.00 82.82 C ATOM 8778 CA PRO Q 726 -16.298 -97.925 50.358 1.00 93.26 C ATOM 8779 CA ILE Q 727 -16.808 -96.607 46.821 1.00 85.69 C ATOM 8780 CA GLY Q 728 -14.385 -96.801 43.908 1.00 91.88 C ATOM 8781 CA THR Q 729 -14.363 -94.485 40.896 1.00 83.43 C ATOM 8782 CA ARG Q 730 -14.176 -96.909 37.977 1.00 87.35 C ATOM 8783 CA TYR Q 731 -17.624 -97.443 36.459 1.00 82.85 C ATOM 8784 CA LEU Q 732 -17.498 -95.818 33.021 1.00 77.19 C ATOM 8785 CA THR Q 733 -15.711 -97.595 30.174 1.00 84.93 C ATOM 8786 CA ARG Q 734 -13.076 -96.765 27.562 1.00 81.85 C ATOM 8787 CA PRO Q 735 -11.366 -98.763 24.786 1.00 72.86 C ATOM 8788 CA LEU Q 736 -7.856 -99.892 25.733 1.00 82.69 C TER 8789 LEU Q 736 ATOM 8790 CA VAL R 221 35.278 -44.703 -73.821 1.00 90.14 C ATOM 8791 CA GLY R 222 37.533 -46.784 -71.583 1.00 80.90 C ATOM 8792 CA ASN R 223 34.858 -47.561 -69.013 1.00 82.98 C ATOM 8793 CA ALA R 224 32.440 -50.498 -68.988 1.00 77.62 C ATOM 8794 CA SER R 225 28.857 -49.505 -69.780 1.00 72.35 C ATOM 8795 CA GLY R 226 27.354 -52.415 -67.849 1.00 76.65 C ATOM 8796 CA ASN R 227 27.912 -55.778 -66.167 1.00 81.65 C ATOM 8797 CA TRP R 228 26.988 -59.373 -67.003 1.00 84.84 C ATOM 8798 CA HIS R 229 23.692 -59.904 -65.181 1.00 89.78 C ATOM 8799 CA CYS R 230 22.443 -63.448 -65.768 1.00 82.36 C ATOM 8800 CA ASP R 231 20.846 -65.616 -63.083 1.00 79.61 C ATOM 8801 CA SER R 232 17.605 -66.896 -61.552 1.00 85.42 C ATOM 8802 CA THR R 233 16.022 -66.257 -58.151 1.00 84.56 C ATOM 8803 CA TRP R 234 13.224 -68.276 -56.557 1.00 86.58 C ATOM 8804 CA LEU R 235 11.039 -66.346 -54.114 1.00 85.71 C ATOM 8805 CA GLY R 236 8.039 -68.279 -52.825 1.00 85.68 C ATOM 8806 CA ASP R 237 5.247 -67.241 -55.179 1.00 82.16 C ATOM 8807 CA ARG R 238 7.533 -65.430 -57.620 1.00 82.19 C ATOM 8808 CA VAL R 239 10.595 -66.122 -59.759 1.00 80.92 C ATOM 8809 CA ILE R 240 12.968 -63.680 -61.447 1.00 80.63 C ATOM 8810 CA THR R 241 14.969 -64.633 -64.537 1.00 82.07 C ATOM 8811 CA THR R 242 17.750 -62.478 -65.970 1.00 84.19 C ATOM 8812 CA SER R 243 19.506 -63.314 -69.239 1.00 82.82 C ATOM 8813 CA THR R 244 22.475 -61.712 -70.994 1.00 86.45 C ATOM 8814 CA ARG R 245 23.761 -62.439 -74.501 1.00 80.78 C ATOM 8815 CA THR R 246 26.359 -60.999 -76.874 1.00 79.36 C ATOM 8816 CA TRP R 247 24.865 -59.661 -80.100 1.00 82.21 C ATOM 8817 CA ALA R 248 26.187 -58.555 -83.490 1.00 84.44 C ATOM 8818 CA LEU R 249 24.546 -56.194 -85.983 1.00 87.52 C ATOM 8819 CA PRO R 250 25.655 -55.709 -89.622 1.00 93.36 C ATOM 8820 CA THR R 251 24.471 -52.976 -91.994 1.00 84.24 C ATOM 8821 CA TYR R 252 21.302 -54.078 -93.790 1.00 86.80 C ATOM 8822 CA ASN R 253 20.232 -53.153 -97.323 1.00 86.20 C ATOM 8823 CA ASN R 254 23.178 -50.749 -97.418 1.00 85.92 C ATOM 8824 CA HIS R 255 21.249 -48.121 -95.443 1.00 85.80 C ATOM 8825 CA LEU R 256 18.297 -48.445 -97.827 1.00 81.95 C ATOM 8826 CA TYR R 257 14.583 -49.201 -97.762 1.00 89.58 C ATOM 8827 CA LYS R 258 13.468 -51.581-100.509 1.00 90.15 C ATOM 8828 CA GLN R 259 10.104 -52.533-101.997 1.00 86.83 C ATOM 8829 CA ILE R 260 9.591 -56.303-102.002 1.00 85.09 C ATOM 8830 CA SER R 261 6.906 -58.559-103.472 1.00101.10 C ATOM 8831 CA SER R 262 6.167 -61.922-105.087 1.00102.57 C ATOM 8832 CA ALA R 263 6.245 -60.244-108.496 1.00102.54 C ATOM 8833 CA SER R 264 8.119 -62.276-111.110 1.00106.87 C ATOM 8834 CA THR R 265 8.656 -65.393-108.993 1.00107.91 C ATOM 8835 CA GLY R 266 7.237 -68.871-108.423 1.00105.55 C ATOM 8836 CA ALA R 267 3.909 -67.035-108.427 1.00106.26 C ATOM 8837 CA SER R 268 1.130 -69.066-106.797 1.00 97.88 C ATOM 8838 CA ASN R 269 -1.884 -66.901-105.964 1.00106.80 C ATOM 8839 CA ASP R 270 -1.706 -68.290-102.426 1.00101.47 C ATOM 8840 CA ASN R 271 1.824 -67.063-101.710 1.00 96.34 C ATOM 8841 CA HIS R 272 1.730 -63.507-103.062 1.00 97.39 C ATOM 8842 CA TYR R 273 3.003 -60.735-100.798 1.00 99.87 C ATOM 8843 CA PHE R 274 3.823 -57.022-100.802 1.00 94.40 C ATOM 8844 CA GLY R 275 5.946 -55.217 -98.227 1.00 88.64 C ATOM 8845 CA TYR R 276 9.224 -53.419 -97.584 1.00 80.53 C ATOM 8846 CA SER R 277 12.722 -54.136 -96.275 1.00 81.31 C ATOM 8847 CA THR R 278 14.214 -51.812 -93.659 1.00 88.54 C ATOM 8848 CA PRO R 279 17.907 -51.269 -92.788 1.00 79.49 C ATOM 8849 CA TRP R 280 16.861 -51.841 -89.168 1.00 85.00 C ATOM 8850 CA GLY R 281 17.378 -54.821 -86.883 1.00 81.91 C ATOM 8851 CA TYR R 282 15.322 -55.892 -83.877 1.00 83.32 C ATOM 8852 CA PHE R 283 15.723 -57.643 -80.529 1.00 79.15 C ATOM 8853 CA ASP R 284 13.463 -60.623 -79.850 1.00 83.60 C ATOM 8854 CA PHE R 285 13.196 -63.024 -76.918 1.00 90.08 C ATOM 8855 CA ASN R 286 9.712 -64.443 -77.460 1.00 82.45 C ATOM 8856 CA ARG R 287 11.104 -67.913 -76.736 1.00 79.71 C ATOM 8857 CA PHE R 288 10.913 -69.421 -73.247 1.00 80.24 C ATOM 8858 CA HIS R 289 14.395 -70.944 -73.321 1.00 82.06 C ATOM 8859 CA CYS R 290 15.690 -67.379 -73.643 1.00 85.99 C ATOM 8860 CA HIS R 291 14.955 -66.896 -69.950 1.00 81.04 C ATOM 8861 CA PHE R 292 14.421 -70.179 -68.106 1.00 77.58 C ATOM 8862 CA SER R 293 17.150 -72.798 -67.899 1.00 81.40 C ATOM 8863 CA PRO R 294 16.362 -76.508 -68.356 1.00 80.93 C ATOM 8864 CA ARG R 295 16.652 -76.993 -64.585 1.00 81.70 C ATOM 8865 CA ASP R 296 14.575 -73.882 -63.895 1.00 84.38 C ATOM 8866 CA TRP R 297 12.000 -75.039 -66.436 1.00 84.55 C ATOM 8867 CA GLN R 298 11.869 -78.287 -64.466 1.00 85.32 C ATOM 8868 CA ARG R 299 11.364 -76.636 -61.072 1.00 77.09 C ATOM 8869 CA LEU R 300 8.531 -74.578 -62.529 1.00 73.70 C ATOM 8870 CA ILE R 301 6.822 -77.627 -64.028 1.00 81.72 C ATOM 8871 CA ASN R 302 6.998 -80.147 -61.184 1.00 81.83 C ATOM 8872 CA ASN R 303 5.800 -77.702 -58.521 1.00 83.27 C ATOM 8873 CA ASN R 304 3.442 -75.116 -60.036 1.00 81.12 C ATOM 8874 CA TRP R 305 -0.149 -75.288 -61.294 1.00 83.98 C ATOM 8875 CA GLY R 306 0.408 -72.105 -63.289 1.00 78.73 C ATOM 8876 CA PHE R 307 2.502 -69.020 -63.992 1.00 79.60 C ATOM 8877 CA ARG R 308 2.465 -65.660 -65.773 1.00 76.54 C ATOM 8878 CA PRO R 309 4.672 -62.713 -66.820 1.00 79.26 C ATOM 8879 CA LYS R 310 4.714 -59.603 -64.614 1.00 77.16 C ATOM 8880 CA ARG R 311 7.486 -57.045 -65.094 1.00 82.51 C ATOM 8881 CA LEU R 312 10.214 -56.504 -67.680 1.00 82.07 C ATOM 8882 CA ASN R 313 13.608 -54.799 -67.618 1.00 75.43 C ATOM 8883 CA PHE R 314 15.601 -54.372 -70.827 1.00 73.71 C ATOM 8884 CA LYS R 315 19.233 -53.240 -70.894 1.00 76.61 C ATOM 8885 CA LEU R 316 21.539 -52.409 -73.798 1.00 76.58 C ATOM 8886 CA PHE R 317 25.198 -51.745 -73.005 1.00 73.71 C ATOM 8887 CA ASN R 318 28.857 -52.069 -74.013 1.00 75.55 C ATOM 8888 CA ILE R 319 28.297 -50.715 -77.518 1.00 76.99 C ATOM 8889 CA GLN R 320 31.196 -51.667 -79.786 1.00 81.35 C ATOM 8890 CA VAL R 321 31.067 -50.185 -83.285 1.00 83.66 C ATOM 8891 CA LYS R 322 33.684 -51.819 -85.505 1.00 94.83 C ATOM 8892 CA GLU R 323 34.825 -50.462 -88.871 1.00100.09 C ATOM 8893 CA VAL R 324 35.968 -52.873 -91.588 1.00104.94 C ATOM 8894 CA THR R 325 37.996 -52.443 -94.785 1.00113.15 C ATOM 8895 CA THR R 326 39.367 -54.912 -97.332 1.00127.24 C ATOM 8896 CA ASN R 327 41.969 -54.783-100.111 1.00135.89 C ATOM 8897 CA ASP R 328 43.822 -57.318-102.259 1.00139.26 C ATOM 8898 CA GLY R 329 42.912 -60.149 -99.923 1.00138.25 C ATOM 8899 CA VAL R 330 43.844 -58.163 -96.857 1.00130.57 C ATOM 8900 CA THR R 331 40.948 -57.674 -94.447 1.00123.38 C ATOM 8901 CA THR R 332 41.540 -55.486 -91.406 1.00107.31 C ATOM 8902 CA ILE R 333 38.983 -54.426 -88.799 1.00102.14 C ATOM 8903 CA ALA R 334 39.287 -51.252 -86.724 1.00101.28 C ATOM 8904 CA ASN R 335 37.417 -49.275 -84.070 1.00 90.44 C ATOM 8905 CA ASN R 336 35.298 -46.301 -85.086 1.00 89.66 C ATOM 8906 CA LEU R 337 35.180 -44.691 -81.643 1.00 82.13 C ATOM 8907 CA THR R 338 33.263 -41.669 -82.933 1.00 77.54 C ATOM 8908 CA SER R 339 30.372 -43.749 -84.268 1.00 84.50 C ATOM 8909 CA THR R 340 26.787 -44.187 -83.087 1.00 79.02 C ATOM 8910 CA VAL R 341 24.065 -46.824 -83.223 1.00 78.05 C ATOM 8911 CA GLN R 342 20.409 -45.795 -83.087 1.00 83.54 C ATOM 8912 CA VAL R 343 17.822 -47.486 -80.866 1.00 81.70 C ATOM 8913 CA PHE R 344 14.145 -46.914 -80.101 1.00 79.19 C ATOM 8914 CA SER R 345 11.111 -48.756 -78.749 1.00 77.89 C ATOM 8915 CA ASP R 346 7.766 -48.837 -80.545 1.00 91.71 C ATOM 8916 CA SER R 347 5.896 -48.437 -77.259 1.00 85.29 C ATOM 8917 CA GLU R 348 2.837 -47.101 -79.081 1.00 88.44 C ATOM 8918 CA TYR R 349 2.500 -50.082 -81.418 1.00 84.24 C ATOM 8919 CA GLN R 350 2.553 -47.768 -84.429 1.00 82.87 C ATOM 8920 CA LEU R 351 4.777 -50.139 -86.411 1.00 80.70 C ATOM 8921 CA PRO R 352 3.794 -53.590 -87.758 1.00 78.98 C ATOM 8922 CA TYR R 353 4.268 -56.145 -84.973 1.00 79.93 C ATOM 8923 CA VAL R 354 6.259 -59.138 -86.234 1.00 79.70 C ATOM 8924 CA LEU R 355 6.959 -60.985 -82.976 1.00 87.71 C ATOM 8925 CA GLY R 356 3.698 -62.925 -83.108 1.00 96.68 C ATOM 8926 CA SER R 357 5.159 -65.106 -85.847 1.00 91.21 C ATOM 8927 CA ALA R 358 7.532 -67.728 -84.447 1.00 81.91 C ATOM 8928 CA HIS R 359 10.642 -66.477 -86.246 1.00 87.14 C ATOM 8929 CA GLN R 360 14.316 -67.165 -85.583 1.00 92.89 C ATOM 8930 CA GLY R 361 16.988 -64.770 -84.348 1.00 85.36 C ATOM 8931 CA CYS R 362 16.005 -64.715 -80.690 1.00 86.77 C ATOM 8932 CA LEU R 363 18.451 -64.858 -77.793 1.00 87.74 C ATOM 8933 CA PRO R 364 20.422 -68.143 -77.850 1.00 78.02 C ATOM 8934 CA PRO R 365 19.174 -70.647 -75.237 1.00 82.85 C ATOM 8935 CA PHE R 366 22.847 -71.109 -74.340 1.00 84.15 C ATOM 8936 CA PRO R 367 24.394 -68.069 -72.583 1.00 78.89 C ATOM 8937 CA ALA R 368 27.877 -68.495 -74.084 1.00 82.93 C ATOM 8938 CA ASP R 369 26.450 -68.430 -77.622 1.00 83.37 C ATOM 8939 CA VAL R 370 26.606 -65.324 -79.810 1.00 71.97 C ATOM 8940 CA PHE R 371 23.794 -64.296 -82.162 1.00 82.50 C ATOM 8941 CA MET R 372 22.966 -61.797 -84.901 1.00 79.23 C ATOM 8942 CA ILE R 373 20.166 -59.241 -84.831 1.00 82.84 C ATOM 8943 CA PRO R 374 17.335 -60.228 -87.221 1.00 83.61 C ATOM 8944 CA GLN R 375 16.447 -57.734 -89.957 1.00 85.55 C ATOM 8945 CA TYR R 376 13.091 -55.965 -89.730 1.00 84.44 C ATOM 8946 CA GLY R 377 10.590 -56.413 -92.555 1.00 80.23 C ATOM 8947 CA TYR R 378 6.849 -55.795 -92.733 1.00 86.11 C ATOM 8948 CA LEU R 379 3.943 -56.460 -95.099 1.00 85.96 C ATOM 8949 CA THR R 380 0.834 -54.541 -96.164 1.00 89.28 C ATOM 8950 CA LEU R 381 -2.393 -54.857 -98.165 1.00 91.12 C ATOM 8951 CA ASN R 382 -1.372 -56.879-101.216 1.00 96.92 C ATOM 8952 CA ASN R 383 -3.354 -57.837-104.310 1.00104.49 C ATOM 8953 CA GLY R 384 -1.388 -60.627-105.970 1.00 93.31 C ATOM 8954 CA SER R 385 2.145 -59.231-106.021 1.00107.20 C ATOM 8955 CA GLN R 386 0.473 -55.844-106.475 1.00 96.24 C ATOM 8956 CA ALA R 387 -0.419 -53.399-103.698 1.00 96.56 C ATOM 8957 CA VAL R 388 -3.493 -51.191-103.371 1.00 92.31 C ATOM 8958 CA GLY R 389 -4.002 -47.535-102.472 1.00 93.18 C ATOM 8959 CA ARG R 390 -4.838 -48.192 -98.837 1.00 84.23 C ATOM 8960 CA SER R 391 -1.459 -49.866 -98.307 1.00 91.21 C ATOM 8961 CA SER R 392 0.941 -48.441 -95.722 1.00 79.84 C ATOM 8962 CA PHE R 393 4.647 -47.663 -96.040 1.00 81.16 C ATOM 8963 CA TYR R 394 6.419 -46.921 -92.762 1.00 87.00 C ATOM 8964 CA CYS R 395 9.766 -45.182 -92.269 1.00 82.02 C ATOM 8965 CA LEU R 396 11.594 -46.062 -89.055 1.00 86.46 C ATOM 8966 CA GLU R 397 13.724 -42.948 -89.528 1.00 86.76 C ATOM 8967 CA TYR R 398 10.607 -40.892 -88.813 1.00 83.97 C ATOM 8968 CA PHE R 399 10.780 -42.089 -85.207 1.00 81.91 C ATOM 8969 CA PRO R 400 12.690 -40.304 -82.433 1.00 85.90 C ATOM 8970 CA SER R 401 15.603 -42.600 -81.571 1.00 83.27 C ATOM 8971 CA GLN R 402 18.445 -42.513 -79.049 1.00 82.41 C ATOM 8972 CA MET R 403 21.920 -42.475 -80.591 1.00 78.50 C ATOM 8973 CA LEU R 404 24.635 -44.284 -78.634 1.00 77.82 C ATOM 8974 CA ARG R 405 28.425 -44.173 -78.817 1.00 73.56 C ATOM 8975 CA THR R 406 30.864 -46.707 -77.371 1.00 73.61 C ATOM 8976 CA GLY R 407 30.395 -45.283 -73.878 1.00 78.41 C ATOM 8977 CA ASN R 408 26.604 -45.037 -73.935 1.00 67.18 C ATOM 8978 CA ASN R 409 23.759 -47.401 -73.052 1.00 73.26 C ATOM 8979 CA PHE R 410 19.998 -47.919 -73.256 1.00 73.36 C ATOM 8980 CA THR R 411 17.513 -49.044 -70.607 1.00 74.71 C ATOM 8981 CA PHE R 412 13.779 -49.761 -70.738 1.00 68.60 C ATOM 8982 CA SER R 413 11.072 -51.060 -68.395 1.00 73.15 C ATOM 8983 CA TYR R 414 7.768 -52.735 -69.259 1.00 73.44 C ATOM 8984 CA THR R 415 4.759 -54.002 -67.306 1.00 73.26 C ATOM 8985 CA PHE R 416 2.792 -57.003 -68.564 1.00 77.66 C ATOM 8986 CA GLU R 417 -0.985 -56.604 -68.526 1.00 80.25 C ATOM 8987 CA ASP R 418 -3.228 -58.834 -66.409 1.00 90.11 C ATOM 8988 CA VAL R 419 -3.618 -62.266 -68.018 1.00 84.58 C ATOM 8989 CA PRO R 420 -4.759 -65.728 -66.805 1.00 76.82 C ATOM 8990 CA PHE R 421 -2.177 -68.247 -65.574 1.00 84.04 C ATOM 8991 CA HIS R 422 -0.967 -70.896 -68.008 1.00 85.85 C ATOM 8992 CA SER R 423 -2.297 -74.404 -67.399 1.00 83.12 C ATOM 8993 CA SER R 424 0.694 -76.260 -65.977 1.00 79.65 C ATOM 8994 CA TYR R 425 -1.625 -78.993 -64.745 1.00 77.60 C ATOM 8995 CA ALA R 426 -3.346 -82.095 -66.083 1.00 83.49 C ATOM 8996 CA HIS R 427 -6.925 -83.012 -65.194 1.00 87.15 C ATOM 8997 CA SER R 428 -7.532 -86.095 -63.056 1.00 85.02 C ATOM 8998 CA GLN R 429 -11.024 -86.543 -64.490 1.00 83.08 C ATOM 8999 CA SER R 430 -12.565 -86.697 -67.959 1.00 88.70 C ATOM 9000 CA LEU R 431 -15.489 -84.372 -68.708 1.00 82.82 C ATOM 9001 CA ASP R 432 -17.661 -87.415 -69.423 1.00 88.18 C ATOM 9002 CA ARG R 433 -16.652 -89.082 -66.154 1.00 88.36 C ATOM 9003 CA LEU R 434 -17.565 -86.830 -63.217 1.00 86.27 C ATOM 9004 CA MET R 435 -20.639 -88.496 -61.715 1.00 85.80 C ATOM 9005 CA ASN R 436 -20.647 -90.801 -58.692 1.00 87.38 C ATOM 9006 CA PRO R 437 -20.061 -94.441 -59.746 1.00 88.10 C ATOM 9007 CA LEU R 438 -22.186 -95.636 -56.811 1.00 84.79 C ATOM 9008 CA ILE R 439 -25.421 -93.665 -57.119 1.00 86.05 C ATOM 9009 CA ASP R 440 -28.152 -93.670 -59.763 1.00 88.32 C ATOM 9010 CA GLN R 441 -29.797 -90.551 -61.177 1.00 77.56 C ATOM 9011 CA TYR R 442 -33.332 -89.320 -60.523 1.00 85.10 C ATOM 9012 CA LEU R 443 -33.539 -88.562 -64.242 1.00 88.23 C ATOM 9013 CA TYR R 444 -34.848 -90.894 -66.944 1.00 97.33 C ATOM 9014 CA TYR R 445 -34.285 -91.283 -70.683 1.00101.66 C ATOM 9015 CA LEU R 446 -35.598 -93.265 -73.649 1.00102.77 C ATOM 9016 CA ASN R 447 -34.022 -96.679 -73.070 1.00104.66 C ATOM 9017 CA ARG R 448 -35.543 -98.867 -75.785 1.00113.62 C ATOM 9018 CA THR R 449 -37.847 -97.993 -78.682 1.00113.45 C ATOM 9019 CA GLN R 450 -37.977-101.484 -80.192 1.00121.08 C ATOM 9020 CA ASN R 451 -39.471-103.414 -77.267 1.00129.25 C ATOM 9021 CA GLN R 452 -38.401-107.048 -77.106 1.00141.00 C ATOM 9022 CA SER R 453 -40.972-109.689 -76.154 1.00147.49 C ATOM 9023 CA GLY R 454 -40.794-112.442 -78.762 1.00143.92 C ATOM 9024 CA SER R 455 -42.553-110.631 -81.593 1.00144.21 C ATOM 9025 CA ALA R 456 -39.211-109.617 -83.106 1.00144.33 C ATOM 9026 CA GLN R 457 -40.431-106.026 -83.406 1.00131.51 C ATOM 9027 CA ASN R 458 -43.266-104.259 -81.587 1.00125.76 C ATOM 9028 CA LYS R 459 -42.450-100.541 -81.321 1.00125.67 C ATOM 9029 CA ASP R 460 -43.378 -99.321 -77.825 1.00123.29 C ATOM 9030 CA LEU R 461 -41.551 -96.772 -75.665 1.00109.59 C ATOM 9031 CA LEU R 462 -39.496 -97.608 -72.569 1.00104.23 C ATOM 9032 CA PHE R 463 -37.401 -95.437 -70.249 1.00105.67 C ATOM 9033 CA SER R 464 -34.676 -96.026 -67.660 1.00105.57 C ATOM 9034 CA ARG R 465 -32.711 -93.917 -65.174 1.00 97.86 C ATOM 9035 CA GLY R 466 -28.947 -93.394 -65.270 1.00 87.54 C ATOM 9036 CA SER R 467 -26.651 -95.787 -63.432 1.00 86.13 C ATOM 9037 CA PRO R 468 -22.962 -96.740 -63.088 1.00 87.92 C ATOM 9038 CA ALA R 469 -23.979 -99.584 -65.413 1.00 90.89 C ATOM 9039 CA GLY R 470 -24.476 -97.172 -68.306 1.00 94.27 C ATOM 9040 CA MET R 471 -22.492 -93.962 -67.908 1.00 97.91 C ATOM 9041 CA SER R 472 -22.411 -93.067 -71.607 1.00 96.85 C ATOM 9042 CA VAL R 473 -26.174 -92.507 -71.486 1.00 96.72 C ATOM 9043 CA GLN R 474 -26.375 -90.411 -68.314 1.00 94.03 C ATOM 9044 CA PRO R 475 -27.387 -86.730 -68.549 1.00 84.16 C ATOM 9045 CA LYS R 476 -24.293 -84.530 -68.264 1.00 90.56 C ATOM 9046 CA ASN R 477 -24.009 -80.781 -67.696 1.00 87.00 C ATOM 9047 CA TRP R 478 -21.250 -79.678 -70.073 1.00 82.17 C ATOM 9048 CA LEU R 479 -19.756 -80.386 -73.502 1.00 80.39 C ATOM 9049 CA PRO R 480 -16.185 -80.890 -74.792 1.00 88.51 C ATOM 9050 CA GLY R 481 -14.361 -77.989 -76.442 1.00 90.81 C ATOM 9051 CA PRO R 482 -14.721 -76.823 -80.072 1.00 90.31 C ATOM 9052 CA CYS R 483 -13.430 -78.981 -82.926 1.00 99.90 C ATOM 9053 CA TYR R 484 -11.990 -78.520 -86.409 1.00 89.56 C ATOM 9054 CA ARG R 485 -11.108 -81.990 -87.684 1.00 92.71 C ATOM 9055 CA GLN R 486 -7.808 -82.556 -89.480 1.00 92.52 C ATOM 9056 CA GLN R 487 -6.389 -85.487 -91.438 1.00100.07 C ATOM 9057 CA ARG R 488 -4.422 -88.191 -89.624 1.00 90.31 C ATOM 9058 CA VAL R 489 -0.802 -89.141 -90.329 1.00 94.43 C ATOM 9059 CA SER R 490 1.227 -92.129 -89.134 1.00102.37 C ATOM 9060 CA LYS R 491 4.908 -91.783 -88.233 1.00 98.99 C ATOM 9061 CA THR R 492 5.545 -95.073 -90.028 1.00107.82 C ATOM 9062 CA LYS R 493 5.438 -94.259 -93.744 1.00109.21 C ATOM 9063 CA THR R 494 4.656 -97.922 -94.426 1.00109.65 C ATOM 9064 CA ASP R 495 1.323 -97.279 -92.708 1.00102.40 C ATOM 9065 CA ASN R 496 0.565 -94.093 -94.643 1.00106.90 C ATOM 9066 CA ASN R 497 -1.660 -93.737 -97.700 1.00104.02 C ATOM 9067 CA ASN R 498 0.126 -92.977-100.976 1.00109.26 C ATOM 9068 CA SER R 499 0.177 -89.694-102.950 1.00111.76 C ATOM 9069 CA ASN R 500 1.102 -86.180-101.812 1.00113.10 C ATOM 9070 CA PHE R 501 -1.927 -85.007 -99.829 1.00109.20 C ATOM 9071 CA THR R 502 0.215 -82.552 -97.863 1.00 98.04 C ATOM 9072 CA TRP R 503 -1.607 -79.680 -99.560 1.00101.63 C ATOM 9073 CA THR R 504 -4.625 -81.107-101.383 1.00103.47 C ATOM 9074 CA GLY R 505 -5.540 -83.013 -98.225 1.00105.38 C ATOM 9075 CA ALA R 506 -4.647 -80.632 -95.402 1.00106.96 C ATOM 9076 CA SER R 507 -7.220 -78.406 -93.702 1.00 97.13 C ATOM 9077 CA LYS R 508 -7.088 -74.702 -94.546 1.00 97.16 C ATOM 9078 CA TYR R 509 -9.175 -71.521 -94.521 1.00 91.96 C ATOM 9079 CA ASN R 510 -10.051 -69.230 -97.428 1.00 91.58 C ATOM 9080 CA LEU R 511 -9.264 -65.539 -96.935 1.00 86.30 C ATOM 9081 CA ASN R 512 -9.981 -63.183 -99.843 1.00 98.03 C ATOM 9082 CA GLY R 513 -9.177 -65.740-102.529 1.00 99.36 C ATOM 9083 CA ARG R 514 -5.759 -66.812-101.267 1.00 98.78 C ATOM 9084 CA GLU R 515 -6.292 -69.673 -98.822 1.00 93.21 C ATOM 9085 CA SER R 516 -3.788 -70.544 -96.094 1.00 94.40 C ATOM 9086 CA ILE R 517 -3.112 -73.845 -94.336 1.00 99.07 C ATOM 9087 CA ILE R 518 -4.073 -74.245 -90.682 1.00 89.29 C ATOM 9088 CA ASN R 519 -1.223 -74.889 -88.252 1.00 90.97 C ATOM 9089 CA PRO R 520 -2.046 -75.757 -84.643 1.00 95.14 C ATOM 9090 CA GLY R 521 -5.690 -74.723 -84.873 1.00 80.65 C ATOM 9091 CA THR R 522 -8.448 -75.540 -82.406 1.00 78.13 C ATOM 9092 CA ALA R 523 -6.852 -76.959 -79.257 1.00 85.16 C ATOM 9093 CA MET R 524 -7.487 -80.649 -79.932 1.00 95.89 C ATOM 9094 CA ALA R 525 -5.787 -83.798 -78.646 1.00 87.14 C ATOM 9095 CA SER R 526 -3.050 -85.262 -80.847 1.00 93.91 C ATOM 9096 CA HIS R 527 -3.634 -88.998 -80.450 1.00 93.47 C ATOM 9097 CA LYS R 528 -6.112 -91.188 -78.575 1.00 93.29 C ATOM 9098 CA ASP R 529 -5.606 -94.218 -76.327 1.00102.10 C ATOM 9099 CA ASP R 530 -2.395 -96.122 -77.069 1.00110.11 C ATOM 9100 CA LYS R 531 -2.114 -95.047 -80.712 1.00 99.91 C ATOM 9101 CA ASP R 532 0.723 -92.661 -79.855 1.00 97.36 C ATOM 9102 CA LYS R 533 2.095 -93.084 -83.383 1.00 99.43 C ATOM 9103 CA PHE R 534 -0.490 -90.845 -85.058 1.00 95.06 C ATOM 9104 CA PHE R 535 -0.570 -87.049 -85.271 1.00 90.10 C ATOM 9105 CA PRO R 536 -2.472 -84.263 -87.090 1.00 95.68 C ATOM 9106 CA MET R 537 -1.053 -83.307 -90.490 1.00 91.21 C ATOM 9107 CA SER R 538 -0.849 -79.701 -89.299 1.00 91.86 C ATOM 9108 CA GLY R 539 -2.207 -79.606 -85.757 1.00 94.05 C ATOM 9109 CA VAL R 540 0.939 -79.990 -83.668 1.00 90.08 C ATOM 9110 CA MET R 541 4.045 -77.966 -82.829 1.00 96.50 C ATOM 9111 CA ILE R 542 7.195 -79.222 -84.555 1.00 94.14 C ATOM 9112 CA PHE R 543 10.619 -77.912 -83.541 1.00 91.30 C ATOM 9113 CA GLY R 544 13.932 -78.262 -85.367 1.00 87.62 C ATOM 9114 CA LYS R 545 16.932 -80.266 -84.200 1.00 90.36 C ATOM 9115 CA GLU R 546 20.099 -78.151 -84.320 1.00 91.94 C ATOM 9116 CA SER R 547 21.510 -79.886 -87.406 1.00 96.01 C ATOM 9117 CA ALA R 548 18.160 -80.313 -89.175 1.00 95.43 C ATOM 9118 CA GLY R 549 17.848 -79.024 -92.738 1.00 95.86 C ATOM 9119 CA ALA R 550 15.467 -76.458 -94.216 1.00 91.78 C ATOM 9120 CA SER R 551 13.540 -78.345 -96.910 1.00100.81 C ATOM 9121 CA ASN R 552 14.390 -82.057 -96.833 1.00105.31 C ATOM 9122 CA THR R 553 14.833 -83.501 -93.332 1.00103.06 C ATOM 9123 CA ALA R 554 13.177 -86.684 -92.067 1.00100.44 C ATOM 9124 CA LEU R 555 11.585 -87.673 -88.755 1.00 96.15 C ATOM 9125 CA ASP R 556 14.938 -88.284 -87.071 1.00107.41 C ATOM 9126 CA ASN R 557 15.736 -84.585 -87.529 1.00100.31 C ATOM 9127 CA VAL R 558 12.567 -83.089 -86.051 1.00 93.97 C ATOM 9128 CA MET R 559 10.697 -83.048 -82.744 1.00 86.51 C ATOM 9129 CA ILE R 560 6.908 -83.342 -82.694 1.00 94.43 C ATOM 9130 CA THR R 561 4.998 -82.233 -79.600 1.00 86.16 C ATOM 9131 CA ASP R 562 2.331 -84.522 -78.150 1.00 87.95 C ATOM 9132 CA GLU R 563 -0.763 -82.697 -76.892 1.00 87.19 C ATOM 9133 CA GLU R 564 -2.129 -85.533 -74.759 1.00 91.70 C ATOM 9134 CA GLU R 565 -3.098 -84.150 -71.341 1.00 97.96 C ATOM 9135 CA ILE R 566 -6.063 -82.535 -73.105 1.00 88.71 C ATOM 9136 CA LYS R 567 -8.020 -85.662 -74.045 1.00 90.55 C ATOM 9137 CA ALA R 568 -10.093 -85.116 -70.901 1.00 89.33 C ATOM 9138 CA THR R 569 -11.754 -81.913 -72.119 1.00 85.31 C ATOM 9139 CA ASN R 570 -10.904 -81.444 -75.794 1.00 86.68 C ATOM 9140 CA PRO R 571 -11.755 -83.795 -78.697 1.00 91.97 C ATOM 9141 CA VAL R 572 -9.264 -85.587 -80.951 1.00 91.81 C ATOM 9142 CA ALA R 573 -7.982 -83.551 -83.903 1.00 98.96 C ATOM 9143 CA THR R 574 -8.247 -86.490 -86.307 1.00 86.38 C ATOM 9144 CA GLU R 575 -11.548 -88.101 -85.316 1.00 96.83 C ATOM 9145 CA ARG R 576 -15.066 -86.652 -85.428 1.00 94.51 C ATOM 9146 CA PHE R 577 -16.679 -84.356 -82.868 1.00 95.40 C ATOM 9147 CA GLY R 578 -19.883 -86.378 -82.711 1.00100.79 C ATOM 9148 CA THR R 579 -23.074 -87.307 -84.550 1.00100.09 C ATOM 9149 CA VAL R 580 -26.192 -85.282 -85.373 1.00100.26 C ATOM 9150 CA ALA R 581 -29.677 -86.103 -86.673 1.00 90.63 C ATOM 9151 CA VAL R 582 -30.463 -85.030 -90.240 1.00 94.47 C ATOM 9152 CA ASN R 583 -34.166 -85.871 -90.580 1.00 91.93 C ATOM 9153 CA LEU R 584 -37.399 -87.065 -88.960 1.00104.86 C ATOM 9154 CA GLN R 585 -38.812 -90.580 -88.567 1.00110.49 C ATOM 9155 CA SER R 586 -42.431 -90.091 -89.644 1.00125.62 C ATOM 9156 CA SER R 587 -42.745 -93.426 -91.465 1.00124.94 C ATOM 9157 CA SER R 588 -39.330 -92.545 -92.902 1.00117.00 C ATOM 9158 CA THR R 589 -36.342 -94.878 -92.602 1.00124.42 C ATOM 9159 CA ASP R 590 -34.627 -93.185 -89.663 1.00113.58 C ATOM 9160 CA PRO R 591 -32.261 -92.095 -88.394 1.00112.56 C ATOM 9161 CA ALA R 592 -29.780 -89.888 -90.247 1.00104.30 C ATOM 9162 CA THR R 593 -26.976 -89.529 -87.699 1.00101.21 C ATOM 9163 CA GLY R 594 -24.227 -87.672 -89.557 1.00 94.70 C ATOM 9164 CA ASP R 595 -20.631 -87.187 -88.437 1.00 98.04 C ATOM 9165 CA VAL R 596 -19.477 -83.749 -87.292 1.00 97.05 C ATOM 9166 CA HIS R 597 -16.085 -82.510 -88.478 1.00 93.94 C ATOM 9167 CA VAL R 598 -16.452 -78.886 -87.386 1.00 94.64 C ATOM 9168 CA MET R 599 -18.207 -77.428 -84.341 1.00103.01 C ATOM 9169 CA GLY R 600 -17.346 -74.350 -82.284 1.00 94.14 C ATOM 9170 CA ALA R 601 -19.364 -72.508 -79.633 1.00 92.86 C ATOM 9171 CA LEU R 602 -22.474 -73.928 -77.962 1.00 91.99 C ATOM 9172 CA PRO R 603 -23.315 -72.745 -74.416 1.00 83.64 C ATOM 9173 CA GLY R 604 -21.792 -75.215 -71.964 1.00 81.65 C ATOM 9174 CA MET R 605 -18.468 -75.968 -73.643 1.00 88.23 C ATOM 9175 CA VAL R 606 -15.319 -76.501 -71.575 1.00 83.75 C ATOM 9176 CA TRP R 607 -11.802 -76.910 -72.959 1.00 84.32 C ATOM 9177 CA GLN R 608 -8.076 -76.630 -72.295 1.00 80.50 C ATOM 9178 CA ASP R 609 -5.637 -74.565 -74.351 1.00 79.86 C ATOM 9179 CA ARG R 610 -2.403 -75.511 -76.112 1.00 80.65 C ATOM 9180 CA ASP R 611 0.528 -76.170 -73.782 1.00 86.54 C ATOM 9181 CA VAL R 612 3.676 -74.047 -73.956 1.00 83.06 C ATOM 9182 CA TYR R 613 7.182 -75.439 -74.442 1.00 80.48 C ATOM 9183 CA LEU R 614 10.733 -74.631 -73.343 1.00 73.35 C ATOM 9184 CA GLN R 615 11.665 -73.582 -76.883 1.00 87.33 C ATOM 9185 CA GLY R 616 8.122 -72.463 -77.632 1.00 81.97 C ATOM 9186 CA PRO R 617 6.668 -68.950 -78.055 1.00 78.67 C ATOM 9187 CA ILE R 618 5.696 -66.748 -75.107 1.00 74.82 C ATOM 9188 CA TRP R 619 3.354 -63.909 -76.057 1.00 74.87 C ATOM 9189 CA ALA R 620 1.543 -62.559 -79.113 1.00 66.36 C ATOM 9190 CA LYS R 621 -0.142 -59.247 -79.915 1.00 75.67 C ATOM 9191 CA ILE R 622 -3.915 -59.652 -80.079 1.00 77.00 C ATOM 9192 CA PRO R 623 -5.068 -58.052 -83.368 1.00 82.55 C ATOM 9193 CA HIS R 624 -6.984 -54.813 -82.770 1.00 88.70 C ATOM 9194 CA THR R 625 -10.438 -55.345 -84.269 1.00 92.77 C ATOM 9195 CA ASP R 626 -14.119 -55.059 -83.360 1.00 85.56 C ATOM 9196 CA GLY R 627 -14.153 -58.460 -81.693 1.00 84.33 C ATOM 9197 CA HIS R 628 -12.456 -61.782 -81.016 1.00 83.23 C ATOM 9198 CA PHE R 629 -12.940 -65.046 -79.123 1.00 84.25 C ATOM 9199 CA HIS R 630 -10.802 -66.513 -76.334 1.00 73.27 C ATOM 9200 CA PRO R 631 -7.819 -64.533 -77.731 1.00 70.93 C ATOM 9201 CA SER R 632 -5.414 -67.312 -76.739 1.00 78.06 C ATOM 9202 CA PRO R 633 -2.532 -67.441 -79.258 1.00 85.41 C ATOM 9203 CA LEU R 634 -3.142 -70.647 -81.232 1.00 82.94 C ATOM 9204 CA MET R 635 0.599 -71.300 -81.194 1.00 76.23 C ATOM 9205 CA GLY R 636 0.324 -71.213 -77.411 1.00 85.38 C ATOM 9206 CA GLY R 637 1.383 -68.700 -74.780 1.00 80.21 C ATOM 9207 CA PHE R 638 -0.310 -65.458 -73.766 1.00 79.12 C ATOM 9208 CA GLY R 639 -2.463 -63.017 -75.722 1.00 74.71 C ATOM 9209 CA LEU R 640 -1.554 -59.407 -74.981 1.00 79.60 C ATOM 9210 CA LYS R 641 -3.416 -56.329 -76.196 1.00 76.36 C ATOM 9211 CA HIS R 642 -0.252 -54.445 -75.287 1.00 81.76 C ATOM 9212 CA PRO R 643 2.675 -56.912 -75.498 1.00 82.56 C ATOM 9213 CA PRO R 644 6.382 -56.103 -75.000 1.00 75.90 C ATOM 9214 CA PRO R 645 7.012 -53.413 -77.652 1.00 83.02 C ATOM 9215 CA GLN R 646 9.422 -53.937 -80.537 1.00 80.28 C ATOM 9216 CA ILE R 647 12.977 -52.809 -79.857 1.00 72.54 C ATOM 9217 CA LEU R 648 14.599 -51.627 -83.088 1.00 76.16 C ATOM 9218 CA ILE R 649 18.326 -51.047 -83.583 1.00 73.94 C ATOM 9219 CA LYS R 650 20.339 -49.630 -86.489 1.00 81.41 C ATOM 9220 CA ASN R 651 23.927 -48.689 -87.326 1.00 79.91 C ATOM 9221 CA THR R 652 24.311 -45.009 -88.194 1.00 77.61 C ATOM 9222 CA PRO R 653 25.643 -44.637 -91.762 1.00 75.69 C ATOM 9223 CA VAL R 654 29.069 -43.012 -92.048 1.00 78.18 C ATOM 9224 CA PRO R 655 29.589 -41.510 -95.537 1.00 94.44 C ATOM 9225 CA ALA R 656 33.019 -42.010 -97.114 1.00 92.83 C ATOM 9226 CA ASN R 657 35.102 -39.187 -98.581 1.00 93.74 C ATOM 9227 CA PRO R 658 32.823 -36.912-100.671 1.00 87.34 C ATOM 9228 CA PRO R 659 33.875 -35.107-103.899 1.00 93.23 C ATOM 9229 CA ALA R 660 35.414 -31.629-104.089 1.00 90.69 C ATOM 9230 CA GLU R 661 32.380 -30.017-105.716 1.00 87.09 C ATOM 9231 CA PHE R 662 28.648 -30.201-104.969 1.00 97.06 C ATOM 9232 CA SER R 663 26.402 -32.934-106.379 1.00 92.85 C ATOM 9233 CA ALA R 664 22.693 -33.050-105.536 1.00 94.18 C ATOM 9234 CA THR R 665 22.699 -36.743-106.457 1.00 89.31 C ATOM 9235 CA LYS R 666 21.774 -39.267-103.765 1.00 90.66 C ATOM 9236 CA PHE R 667 24.884 -40.103-101.744 1.00 87.88 C ATOM 9237 CA ALA R 668 25.965 -43.746-101.971 1.00 87.92 C ATOM 9238 CA SER R 669 29.594 -43.896-100.815 1.00 90.65 C ATOM 9239 CA PHE R 670 29.430 -45.227 -97.256 1.00 92.38 C ATOM 9240 CA ILE R 671 32.079 -46.683 -94.953 1.00 85.51 C ATOM 9241 CA THR R 672 31.237 -50.327 -94.276 1.00 98.10 C ATOM 9242 CA GLN R 673 31.087 -51.099 -90.556 1.00 95.49 C ATOM 9243 CA TYR R 674 29.254 -53.219 -87.986 1.00 86.11 C ATOM 9244 CA SER R 675 28.593 -53.221 -84.239 1.00 86.17 C ATOM 9245 CA THR R 676 28.521 -55.624 -81.300 1.00 83.48 C ATOM 9246 CA GLY R 677 27.566 -55.543 -77.632 1.00 71.59 C ATOM 9247 CA GLN R 678 25.749 -57.234 -74.772 1.00 76.70 C ATOM 9248 CA VAL R 679 22.075 -57.141 -73.821 1.00 79.27 C ATOM 9249 CA SER R 680 20.284 -57.905 -70.559 1.00 77.41 C ATOM 9250 CA VAL R 681 16.678 -58.979 -70.058 1.00 80.07 C ATOM 9251 CA GLU R 682 15.031 -59.336 -66.655 1.00 81.02 C ATOM 9252 CA ILE R 683 11.559 -60.810 -66.242 1.00 87.09 C ATOM 9253 CA GLU R 684 9.570 -61.383 -63.063 1.00 84.12 C ATOM 9254 CA TRP R 685 7.222 -64.365 -63.268 1.00 77.73 C ATOM 9255 CA GLU R 686 4.293 -64.815 -60.893 1.00 76.76 C ATOM 9256 CA LEU R 687 3.788 -68.451 -59.919 1.00 75.61 C ATOM 9257 CA GLN R 688 0.755 -70.315 -58.610 1.00 76.29 C ATOM 9258 CA LYS R 689 1.579 -72.992 -56.038 1.00 90.13 C ATOM 9259 CA GLU R 690 -0.381 -76.254 -56.157 1.00 92.21 C ATOM 9260 CA ASN R 691 -2.897 -77.278 -53.500 1.00 90.88 C ATOM 9261 CA SER R 692 -3.817 -80.930 -53.999 1.00 89.10 C ATOM 9262 CA LYS R 693 -4.697 -83.541 -51.380 1.00 82.12 C ATOM 9263 CA ARG R 694 -3.827 -86.229 -53.918 1.00 79.61 C ATOM 9264 CA TRP R 695 -2.468 -89.208 -51.989 1.00 75.68 C ATOM 9265 CA ASN R 696 -0.545 -91.088 -54.684 1.00 82.63 C ATOM 9266 CA PRO R 697 2.671 -89.654 -56.214 1.00 79.19 C ATOM 9267 CA GLU R 698 2.635 -87.351 -59.248 1.00 84.15 C ATOM 9268 CA VAL R 699 4.186 -87.605 -62.707 1.00 72.99 C ATOM 9269 CA GLN R 700 7.433 -85.633 -62.877 1.00 74.49 C ATOM 9270 CA TYR R 701 9.793 -84.809 -65.725 1.00 81.74 C ATOM 9271 CA THR R 702 13.130 -86.472 -64.991 1.00 84.09 C ATOM 9272 CA SER R 703 16.411 -87.412 -66.657 1.00 82.99 C ATOM 9273 CA ASN R 704 17.302 -91.000 -67.533 1.00 90.46 C ATOM 9274 CA TYR R 705 19.396 -92.026 -64.529 1.00 90.46 C ATOM 9275 CA ALA R 706 20.794 -94.784 -66.743 1.00 95.14 C ATOM 9276 CA LYS R 707 24.351 -94.686 -68.084 1.00 89.46 C ATOM 9277 CA SER R 708 24.822 -92.572 -71.218 1.00 92.43 C ATOM 9278 CA ALA R 709 27.594 -91.152 -73.409 1.00 94.03 C ATOM 9279 CA ASN R 710 25.859 -87.786 -73.762 1.00101.22 C ATOM 9280 CA VAL R 711 24.300 -85.679 -71.010 1.00 97.09 C ATOM 9281 CA ASP R 712 20.973 -84.121 -71.985 1.00 90.58 C ATOM 9282 CA PHE R 713 21.021 -80.390 -72.747 1.00 88.99 C ATOM 9283 CA THR R 714 24.797 -79.970 -72.871 1.00 90.68 C ATOM 9284 CA VAL R 715 27.570 -79.672 -75.452 1.00 93.90 C ATOM 9285 CA ASP R 716 29.372 -82.261 -77.568 1.00 92.67 C ATOM 9286 CA ASN R 717 33.110 -82.697 -78.107 1.00 97.48 C ATOM 9287 CA ASN R 718 32.880 -80.128 -80.906 1.00 95.57 C ATOM 9288 CA GLY R 719 31.184 -77.678 -78.554 1.00 98.25 C ATOM 9289 CA LEU R 720 27.556 -77.356 -79.604 1.00 89.14 C ATOM 9290 CA TYR R 721 24.471 -76.941 -77.421 1.00 86.26 C ATOM 9291 CA THR R 722 21.651 -79.321 -78.328 1.00 81.33 C ATOM 9292 CA GLU R 723 18.159 -79.631 -76.865 1.00 86.88 C ATOM 9293 CA PRO R 724 17.252 -83.363 -76.715 1.00 80.96 C ATOM 9294 CA ARG R 725 13.482 -82.816 -76.934 1.00 84.96 C ATOM 9295 CA PRO R 726 10.657 -80.305 -76.331 1.00 94.60 C ATOM 9296 CA ILE R 727 9.157 -80.103 -72.835 1.00 87.34 C ATOM 9297 CA GLY R 728 5.546 -79.398 -71.905 1.00 88.94 C ATOM 9298 CA THR R 729 4.355 -78.006 -68.577 1.00 83.07 C ATOM 9299 CA ARG R 730 1.529 -80.363 -67.647 1.00 82.21 C ATOM 9300 CA TYR R 731 2.724 -82.968 -65.146 1.00 79.19 C ATOM 9301 CA LEU R 732 0.958 -82.149 -61.876 1.00 78.40 C ATOM 9302 CA THR R 733 -2.705 -83.075 -61.438 1.00 89.90 C ATOM 9303 CA ARG R 734 -5.921 -81.363 -60.347 1.00 77.81 C ATOM 9304 CA PRO R 735 -9.557 -82.505 -60.037 1.00 79.25 C ATOM 9305 CA LEU R 736 -11.725 -81.311 -62.929 1.00 88.59 C TER 9306 LEU R 736 ATOM 9307 CA VAL S 221 -30.325 -86.356 -17.343 1.00 91.20 C ATOM 9308 CA GLY S 222 -30.393 -87.172 -13.636 1.00 81.46 C ATOM 9309 CA ASN S 223 -32.040 -83.921 -12.591 1.00 74.92 C ATOM 9310 CA ALA S 224 -35.764 -83.185 -12.312 1.00 77.42 C ATOM 9311 CA SER S 225 -37.051 -80.881 -15.044 1.00 70.67 C ATOM 9312 CA GLY S 226 -39.915 -79.543 -12.926 1.00 72.32 C ATOM 9313 CA ASN S 227 -42.061 -79.952 -9.819 1.00 81.39 C ATOM 9314 CA TRP S 228 -45.655 -81.020 -9.169 1.00 81.94 C ATOM 9315 CA HIS S 229 -47.571 -77.735 -9.096 1.00 88.03 C ATOM 9316 CA CYS S 230 -51.260 -78.405 -8.439 1.00 83.14 C ATOM 9317 CA ASP S 231 -53.435 -76.280 -6.151 1.00 82.10 C ATOM 9318 CA SER S 232 -55.981 -73.460 -5.915 1.00 82.51 C ATOM 9319 CA THR S 233 -55.719 -69.975 -4.411 1.00 82.94 C ATOM 9320 CA TRP S 234 -58.624 -67.669 -3.569 1.00 87.32 C ATOM 9321 CA LEU S 235 -57.806 -63.956 -3.675 1.00 83.03 C ATOM 9322 CA GLY S 236 -60.805 -61.676 -3.199 1.00 84.76 C ATOM 9323 CA ASP S 237 -61.898 -60.908 -6.751 1.00 83.63 C ATOM 9324 CA ARG S 238 -59.597 -63.469 -8.368 1.00 80.24 C ATOM 9325 CA VAL S 239 -58.869 -67.193 -8.208 1.00 80.46 C ATOM 9326 CA ILE S 240 -55.869 -69.126 -9.515 1.00 79.39 C ATOM 9327 CA THR S 241 -56.101 -72.805 -10.441 1.00 75.72 C ATOM 9328 CA THR S 242 -53.072 -74.954 -11.235 1.00 84.25 C ATOM 9329 CA SER S 243 -53.370 -78.540 -12.464 1.00 80.96 C ATOM 9330 CA THR S 244 -50.743 -81.201 -13.155 1.00 81.81 C ATOM 9331 CA ARG S 245 -51.250 -84.581 -14.822 1.00 80.56 C ATOM 9332 CA THR S 246 -49.072 -87.432 -16.068 1.00 69.62 C ATOM 9333 CA TRP S 247 -49.366 -88.030 -19.808 1.00 80.89 C ATOM 9334 CA ALA S 248 -48.333 -90.758 -22.250 1.00 83.76 C ATOM 9335 CA LEU S 249 -47.744 -90.443 -25.995 1.00 83.50 C ATOM 9336 CA PRO S 250 -47.383 -93.386 -28.428 1.00 87.25 C ATOM 9337 CA THR S 251 -46.216 -93.188 -32.043 1.00 84.28 C ATOM 9338 CA TYR S 252 -49.165 -92.497 -34.345 1.00 87.31 C ATOM 9339 CA ASN S 253 -49.624 -93.717 -37.920 1.00 83.83 C ATOM 9340 CA ASN S 254 -46.062 -95.038 -37.759 1.00 89.94 C ATOM 9341 CA HIS S 255 -44.620 -91.574 -38.425 1.00 89.56 C ATOM 9342 CA LEU S 256 -46.919 -91.160 -41.429 1.00 82.10 C ATOM 9343 CA TYR S 257 -49.559 -88.783 -42.761 1.00 83.66 C ATOM 9344 CA LYS S 258 -52.601 -90.552 -44.204 1.00 86.05 C ATOM 9345 CA GLN S 259 -55.482 -89.475 -46.430 1.00 90.06 C ATOM 9346 CA ILE S 260 -58.850 -90.343 -44.890 1.00 88.56 C ATOM 9347 CA SER S 261 -62.425 -90.161 -46.172 1.00101.21 C ATOM 9348 CA SER S 262 -65.865 -91.780 -46.133 1.00104.56 C ATOM 9349 CA ALA S 263 -65.054 -93.473 -49.436 1.00103.94 C ATOM 9350 CA SER S 264 -66.156 -97.115 -49.553 1.00104.22 C ATOM 9351 CA THR S 265 -68.034 -97.152 -46.244 1.00107.10 C ATOM 9352 CA GLY S 266 -71.554 -96.934 -44.834 1.00102.43 C ATOM 9353 CA ALA S 267 -71.873 -94.023 -47.259 1.00104.95 C ATOM 9354 CA SER S 268 -74.770 -91.711 -46.378 1.00 97.21 C ATOM 9355 CA ASN S 269 -74.504 -88.374 -48.184 1.00107.11 C ATOM 9356 CA ASP S 270 -74.914 -86.684 -44.799 1.00100.05 C ATOM 9357 CA ASN S 271 -71.852 -88.277 -43.197 1.00 91.84 C ATOM 9358 CA HIS S 272 -69.234 -87.920 -45.934 1.00 96.96 C ATOM 9359 CA TYR S 273 -65.867 -86.447 -44.964 1.00 99.28 C ATOM 9360 CA PHE S 274 -62.382 -85.809 -46.342 1.00 95.63 C ATOM 9361 CA GLY S 275 -59.288 -85.039 -44.282 1.00 83.93 C ATOM 9362 CA TYR S 276 -55.908 -86.315 -43.125 1.00 79.14 C ATOM 9363 CA SER S 277 -54.350 -88.145 -40.174 1.00 84.45 C ATOM 9364 CA THR S 278 -51.172 -86.747 -38.623 1.00 86.97 C ATOM 9365 CA PRO S 279 -48.548 -88.573 -36.513 1.00 85.70 C ATOM 9366 CA TRP S 280 -48.953 -85.724 -34.022 1.00 80.03 C ATOM 9367 CA GLY S 281 -50.709 -85.595 -30.663 1.00 74.04 C ATOM 9368 CA TYR S 282 -52.173 -82.586 -28.869 1.00 79.91 C ATOM 9369 CA PHE S 283 -52.794 -81.291 -25.349 1.00 79.79 C ATOM 9370 CA ASP S 284 -56.347 -80.259 -24.484 1.00 84.65 C ATOM 9371 CA PHE S 285 -57.941 -78.977 -21.285 1.00 88.87 C ATOM 9372 CA ASN S 286 -61.104 -77.365 -22.640 1.00 77.36 C ATOM 9373 CA ARG S 287 -63.055 -79.005 -19.810 1.00 75.77 C ATOM 9374 CA PHE S 288 -63.775 -77.132 -16.576 1.00 82.07 C ATOM 9375 CA HIS S 289 -63.125 -80.096 -14.286 1.00 80.88 C ATOM 9376 CA CYS S 290 -59.558 -80.033 -15.610 1.00 83.53 C ATOM 9377 CA HIS S 291 -58.911 -76.994 -13.422 1.00 72.64 C ATOM 9378 CA PHE S 292 -61.564 -76.517 -10.740 1.00 76.03 C ATOM 9379 CA SER S 293 -62.180 -79.135 -8.074 1.00 81.36 C ATOM 9380 CA PRO S 294 -65.728 -80.099 -7.025 1.00 76.45 C ATOM 9381 CA ARG S 295 -65.300 -78.040 -3.844 1.00 81.53 C ATOM 9382 CA ASP S 296 -63.772 -75.139 -5.768 1.00 85.28 C ATOM 9383 CA TRP S 297 -66.573 -75.355 -8.322 1.00 76.88 C ATOM 9384 CA GLN S 298 -68.955 -75.065 -5.372 1.00 81.36 C ATOM 9385 CA ARG S 299 -67.279 -72.002 -3.856 1.00 80.00 C ATOM 9386 CA LEU S 300 -67.402 -70.297 -7.240 1.00 78.60 C ATOM 9387 CA ILE S 301 -71.097 -71.061 -7.710 1.00 84.30 C ATOM 9388 CA ASN S 302 -72.553 -70.183 -4.309 1.00 84.84 C ATOM 9389 CA ASN S 303 -70.745 -66.845 -4.035 1.00 77.33 C ATOM 9390 CA ASN S 304 -70.190 -65.332 -7.489 1.00 79.28 C ATOM 9391 CA TRP S 305 -72.514 -63.701 -10.026 1.00 83.44 C ATOM 9392 CA GLY S 306 -69.960 -64.320 -12.768 1.00 74.59 C ATOM 9393 CA PHE S 307 -66.415 -65.222 -13.775 1.00 76.72 C ATOM 9394 CA ARG S 308 -64.001 -65.246 -16.713 1.00 75.56 C ATOM 9395 CA PRO S 309 -60.569 -66.486 -17.858 1.00 74.88 C ATOM 9396 CA LYS S 310 -57.613 -64.085 -17.664 1.00 75.38 C ATOM 9397 CA ARG S 311 -54.081 -65.478 -17.940 1.00 79.00 C ATOM 9398 CA LEU S 312 -52.607 -68.860 -18.854 1.00 82.14 C ATOM 9399 CA ASN S 313 -49.344 -70.623 -18.030 1.00 80.55 C ATOM 9400 CA PHE S 314 -48.473 -73.926 -19.702 1.00 71.79 C ATOM 9401 CA LYS S 315 -45.575 -76.128 -18.591 1.00 78.51 C ATOM 9402 CA LEU S 316 -44.145 -79.319 -20.080 1.00 73.74 C ATOM 9403 CA PHE S 317 -41.457 -81.134 -18.100 1.00 70.29 C ATOM 9404 CA ASN S 318 -39.893 -84.424 -16.994 1.00 74.93 C ATOM 9405 CA ILE S 319 -39.711 -85.837 -20.515 1.00 75.24 C ATOM 9406 CA GLN S 320 -39.310 -89.615 -20.407 1.00 77.56 C ATOM 9407 CA VAL S 321 -38.786 -91.287 -23.781 1.00 86.68 C ATOM 9408 CA LYS S 322 -39.082 -95.061 -23.450 1.00 92.10 C ATOM 9409 CA GLU S 323 -37.943 -97.569 -26.072 1.00 95.26 C ATOM 9410 CA VAL S 324 -39.771-100.890 -26.429 1.00107.29 C ATOM 9411 CA THR S 325 -38.873-104.206 -28.077 1.00114.44 C ATOM 9412 CA THR S 326 -40.595-107.598 -28.175 1.00127.50 C ATOM 9413 CA ASN S 327 -39.553-111.145 -29.099 1.00134.61 C ATOM 9414 CA ASP S 328 -40.997-114.634 -28.625 1.00138.53 C ATOM 9415 CA GLY S 329 -43.453-113.373 -26.021 1.00134.30 C ATOM 9416 CA VAL S 330 -40.728-111.474 -24.193 1.00133.28 C ATOM 9417 CA THR S 331 -41.500-107.752 -23.974 1.00120.49 C ATOM 9418 CA THR S 332 -38.832-105.500 -22.464 1.00110.76 C ATOM 9419 CA ILE S 333 -38.895-101.704 -22.204 1.00100.09 C ATOM 9420 CA ALA S 334 -35.765 -99.553 -22.011 1.00101.34 C ATOM 9421 CA ASN S 335 -34.698 -95.906 -21.839 1.00 91.46 C ATOM 9422 CA ASN S 336 -33.602 -94.113 -24.996 1.00 88.30 C ATOM 9423 CA LEU S 337 -31.746 -91.300 -23.238 1.00 76.47 C ATOM 9424 CA THR S 338 -30.553 -89.809 -26.525 1.00 76.68 C ATOM 9425 CA SER S 339 -34.071 -89.333 -27.892 1.00 80.20 C ATOM 9426 CA THR S 340 -36.180 -86.227 -28.473 1.00 81.14 C ATOM 9427 CA VAL S 341 -39.856 -85.284 -28.587 1.00 81.51 C ATOM 9428 CA GLN S 342 -40.995 -82.324 -30.683 1.00 78.47 C ATOM 9429 CA VAL S 343 -43.396 -79.650 -29.429 1.00 81.27 C ATOM 9430 CA PHE S 344 -44.802 -76.418 -30.845 1.00 73.93 C ATOM 9431 CA SER S 345 -47.734 -74.045 -30.376 1.00 82.61 C ATOM 9432 CA ASP S 346 -49.948 -72.896 -33.244 1.00 85.78 C ATOM 9433 CA SER S 347 -50.057 -69.362 -31.854 1.00 84.71 C ATOM 9434 CA GLU S 348 -50.968 -67.967 -35.271 1.00 82.65 C ATOM 9435 CA TYR S 349 -54.004 -70.202 -35.762 1.00 83.34 C ATOM 9436 CA GLN S 350 -52.613 -71.415 -39.079 1.00 83.73 C ATOM 9437 CA LEU S 351 -53.685 -75.004 -38.403 1.00 83.73 C ATOM 9438 CA PRO S 352 -57.286 -76.312 -38.237 1.00 75.36 C ATOM 9439 CA TYR S 353 -58.627 -75.687 -34.725 1.00 77.49 C ATOM 9440 CA VAL S 354 -60.202 -78.858 -33.319 1.00 81.13 C ATOM 9441 CA LEU S 355 -60.761 -77.860 -29.684 1.00 88.99 C ATOM 9442 CA GLY S 356 -64.153 -76.310 -30.389 1.00 88.58 C ATOM 9443 CA SER S 357 -65.619 -79.793 -30.719 1.00 87.16 C ATOM 9444 CA ALA S 358 -66.223 -81.403 -27.323 1.00 86.96 C ATOM 9445 CA HIS S 359 -63.815 -84.310 -27.810 1.00 85.62 C ATOM 9446 CA GLN S 360 -62.250 -86.660 -25.274 1.00 89.61 C ATOM 9447 CA GLY S 361 -58.609 -86.945 -24.239 1.00 86.37 C ATOM 9448 CA CYS S 362 -58.454 -83.902 -21.988 1.00 88.07 C ATOM 9449 CA LEU S 363 -56.722 -83.788 -18.616 1.00 83.20 C ATOM 9450 CA PRO S 364 -58.344 -86.270 -16.193 1.00 76.87 C ATOM 9451 CA PRO S 365 -60.610 -84.548 -13.630 1.00 84.30 C ATOM 9452 CA PHE S 366 -58.823 -86.677 -11.027 1.00 81.16 C ATOM 9453 CA PRO S 367 -55.175 -85.632 -10.431 1.00 79.05 C ATOM 9454 CA ALA S 368 -53.883 -89.153 -9.733 1.00 82.03 C ATOM 9455 CA ASP S 369 -55.237 -90.405 -13.069 1.00 75.66 C ATOM 9456 CA VAL S 370 -52.997 -90.898 -16.101 1.00 72.97 C ATOM 9457 CA PHE S 371 -54.108 -90.119 -19.657 1.00 84.14 C ATOM 9458 CA MET S 372 -52.996 -90.483 -23.272 1.00 71.79 C ATOM 9459 CA ILE S 373 -52.433 -87.656 -25.736 1.00 78.23 C ATOM 9460 CA PRO S 374 -55.205 -87.541 -28.373 1.00 82.26 C ATOM 9461 CA GLN S 375 -54.133 -87.863 -32.015 1.00 82.42 C ATOM 9462 CA TYR S 376 -54.490 -84.807 -34.249 1.00 81.58 C ATOM 9463 CA GLY S 377 -56.722 -85.023 -37.311 1.00 79.40 C ATOM 9464 CA TYR S 378 -58.296 -82.338 -39.483 1.00 79.30 C ATOM 9465 CA LEU S 379 -60.848 -82.054 -42.290 1.00 85.47 C ATOM 9466 CA THR S 380 -61.164 -79.951 -45.448 1.00 90.97 C ATOM 9467 CA LEU S 381 -63.546 -79.089 -48.294 1.00 87.60 C ATOM 9468 CA ASN S 382 -65.182 -82.416 -49.144 1.00 97.53 C ATOM 9469 CA ASN S 383 -67.598 -83.334 -51.927 1.00 99.46 C ATOM 9470 CA GLY S 384 -69.099 -86.674 -50.932 1.00 90.30 C ATOM 9471 CA SER S 385 -66.030 -88.702 -49.982 1.00101.88 C ATOM 9472 CA GLN S 386 -64.255 -86.730 -52.705 1.00 94.65 C ATOM 9473 CA ALA S 387 -62.254 -83.532 -52.202 1.00 93.56 C ATOM 9474 CA VAL S 388 -62.068 -80.464 -54.436 1.00 91.24 C ATOM 9475 CA GLY S 389 -59.207 -78.335 -55.742 1.00 88.55 C ATOM 9476 CA ARG S 390 -59.558 -75.649 -53.094 1.00 82.53 C ATOM 9477 CA SER S 391 -58.980 -78.201 -50.327 1.00 87.71 C ATOM 9478 CA SER S 392 -56.046 -77.754 -47.950 1.00 83.62 C ATOM 9479 CA PHE S 393 -53.435 -80.277 -46.829 1.00 78.82 C ATOM 9480 CA TYR S 394 -51.274 -79.164 -43.907 1.00 82.41 C ATOM 9481 CA CYS S 395 -47.934 -80.608 -42.800 1.00 84.01 C ATOM 9482 CA LEU S 396 -47.088 -80.103 -39.129 1.00 85.74 C ATOM 9483 CA GLU S 397 -43.459 -80.871 -39.962 1.00 86.01 C ATOM 9484 CA TYR S 398 -43.360 -77.575 -41.855 1.00 86.74 C ATOM 9485 CA PHE S 399 -43.608 -75.779 -38.512 1.00 86.55 C ATOM 9486 CA PRO S 400 -40.612 -74.742 -36.394 1.00 81.53 C ATOM 9487 CA SER S 401 -40.736 -76.968 -33.307 1.00 85.29 C ATOM 9488 CA GLN S 402 -38.663 -77.295 -30.138 1.00 81.61 C ATOM 9489 CA MET S 403 -37.004 -80.686 -29.684 1.00 75.96 C ATOM 9490 CA LEU S 404 -36.659 -81.911 -26.101 1.00 81.71 C ATOM 9491 CA ARG S 405 -34.522 -84.627 -24.522 1.00 67.63 C ATOM 9492 CA THR S 406 -34.998 -86.222 -21.106 1.00 74.56 C ATOM 9493 CA GLY S 407 -33.472 -83.196 -19.389 1.00 73.11 C ATOM 9494 CA ASN S 408 -35.360 -80.520 -21.314 1.00 69.32 C ATOM 9495 CA ASN S 409 -38.696 -78.742 -20.862 1.00 74.43 C ATOM 9496 CA PHE S 410 -41.211 -76.423 -22.529 1.00 69.63 C ATOM 9497 CA THR S 411 -43.024 -73.371 -21.173 1.00 75.43 C ATOM 9498 CA PHE S 412 -45.684 -71.099 -22.672 1.00 70.36 C ATOM 9499 CA SER S 413 -47.813 -68.139 -21.568 1.00 70.95 C ATOM 9500 CA TYR S 414 -51.146 -66.944 -22.962 1.00 72.01 C ATOM 9501 CA THR S 415 -53.478 -64.012 -22.302 1.00 67.32 C ATOM 9502 CA PHE S 416 -57.229 -64.430 -22.742 1.00 76.56 C ATOM 9503 CA GLU S 417 -58.963 -61.649 -24.662 1.00 80.80 C ATOM 9504 CA ASP S 418 -61.647 -59.466 -23.069 1.00 89.56 C ATOM 9505 CA VAL S 419 -64.954 -61.345 -22.833 1.00 82.65 C ATOM 9506 CA PRO S 420 -68.191 -60.907 -20.819 1.00 76.65 C ATOM 9507 CA PHE S 421 -68.623 -62.736 -17.506 1.00 83.81 C ATOM 9508 CA HIS S 422 -70.560 -65.996 -17.508 1.00 84.46 C ATOM 9509 CA SER S 423 -74.048 -65.827 -16.007 1.00 86.33 C ATOM 9510 CA SER S 424 -73.683 -67.600 -12.670 1.00 75.60 C ATOM 9511 CA TYR S 425 -76.969 -66.093 -11.542 1.00 84.11 C ATOM 9512 CA ALA S 426 -80.687 -66.769 -11.872 1.00 86.96 C ATOM 9513 CA HIS S 427 -83.232 -64.005 -12.442 1.00 82.63 C ATOM 9514 CA SER S 428 -85.712 -63.227 -9.667 1.00 87.27 C ATOM 9515 CA GLN S 429 -88.244 -61.863 -12.155 1.00 78.74 C ATOM 9516 CA SER S 430 -89.824 -63.065 -15.397 1.00 89.38 C ATOM 9517 CA LEU S 431 -89.655 -60.753 -18.423 1.00 84.12 C ATOM 9518 CA ASP S 432 -93.460 -60.695 -18.525 1.00 86.60 C ATOM 9519 CA ARG S 433 -93.698 -59.841 -14.825 1.00 86.76 C ATOM 9520 CA LEU S 434 -91.828 -56.596 -14.119 1.00 80.05 C ATOM 9521 CA MET S 435 -94.609 -54.042 -13.643 1.00 78.34 C ATOM 9522 CA ASN S 436 -95.961 -52.857 -10.298 1.00 81.60 C ATOM 9523 CA PRO S 437 -98.807 -55.123 -9.088 1.00 87.88 C ATOM 9524 CA LEU S 438 -100.426 -52.153 -7.321 1.00 91.34 C ATOM 9525 CA ILE S 439 -100.647 -49.459 -9.995 1.00 85.76 C ATOM 9526 CA ASP S 440 -102.612 -49.260 -13.240 1.00 88.81 C ATOM 9527 CA GLN S 441 -101.211 -48.004 -16.542 1.00 80.94 C ATOM 9528 CA TYR S 442 -102.019 -44.725 -18.284 1.00 85.26 C ATOM 9529 CA LEU S 443 -102.168 -46.713 -21.520 1.00 86.78 C ATOM 9530 CA TYR S 444 -105.270 -48.298 -23.047 1.00 98.03 C ATOM 9531 CA TYR S 445 -105.943 -51.212 -25.391 1.00104.47 C ATOM 9532 CA LEU S 446 -108.813 -52.846 -27.279 1.00101.45 C ATOM 9533 CA ASN S 447 -110.635 -54.690 -24.495 1.00 99.84 C ATOM 9534 CA ARG S 448 -113.736 -56.083 -26.204 1.00111.56 C ATOM 9535 CA THR S 449 -114.793 -56.052 -29.855 1.00111.51 C ATOM 9536 CA GLN S 450 -117.989 -58.070 -29.391 1.00118.00 C ATOM 9537 CA ASN S 451 -119.866 -55.789 -26.987 1.00130.82 C ATOM 9538 CA GLN S 452 -122.229 -57.615 -24.647 1.00141.18 C ATOM 9539 CA SER S 453 -125.626 -56.080 -23.885 1.00146.73 C ATOM 9540 CA GLY S 454 -128.241 -58.775 -24.448 1.00146.02 C ATOM 9541 CA SER S 455 -128.225 -58.774 -28.241 1.00144.65 C ATOM 9542 CA ALA S 456 -125.835 -61.735 -28.294 1.00145.06 C ATOM 9543 CA GLN S 457 -123.615 -59.907 -30.786 1.00131.51 C ATOM 9544 CA ASN S 458 -123.400 -56.194 -31.584 1.00128.84 C ATOM 9545 CA LYS S 459 -119.864 -55.375 -32.767 1.00126.34 C ATOM 9546 CA ASP S 460 -118.758 -52.093 -31.165 1.00123.40 C ATOM 9547 CA LEU S 461 -115.287 -51.153 -29.905 1.00105.52 C ATOM 9548 CA LEU S 462 -114.301 -50.866 -26.237 1.00103.90 C ATOM 9549 CA PHE S 463 -110.970 -50.123 -24.554 1.00103.13 C ATOM 9550 CA SER S 464 -109.506 -50.550 -21.069 1.00103.46 C ATOM 9551 CA ARG S 465 -106.264 -49.636 -19.293 1.00 95.54 C ATOM 9552 CA GLY S 466 -103.796 -52.146 -17.859 1.00 90.52 C ATOM 9553 CA SER S 467 -104.169 -53.346 -14.280 1.00 86.86 C ATOM 9554 CA PRO S 468 -102.869 -56.000 -11.851 1.00 89.03 C ATOM 9555 CA ALA S 469 -106.161 -57.712 -12.719 1.00 89.03 C ATOM 9556 CA GLY S 470 -104.970 -58.430 -16.254 1.00 92.25 C ATOM 9557 CA MET S 471 -101.190 -58.507 -16.550 1.00 94.15 C ATOM 9558 CA SER S 472 -101.069 -60.640 -19.697 1.00 93.12 C ATOM 9559 CA VAL S 473 -102.647 -57.765 -21.625 1.00 97.47 C ATOM 9560 CA GLN S 474 -100.486 -54.904 -20.345 1.00 91.64 C ATOM 9561 CA PRO S 475 -98.068 -53.151 -22.731 1.00 89.67 C ATOM 9562 CA LYS S 476 -94.521 -54.405 -22.118 1.00 89.17 C ATOM 9563 CA ASN S 477 -91.198 -53.016 -23.338 1.00 84.38 C ATOM 9564 CA TRP S 478 -89.206 -56.093 -24.350 1.00 80.26 C ATOM 9565 CA LEU S 479 -89.575 -59.559 -25.877 1.00 78.57 C ATOM 9566 CA PRO S 480 -88.260 -63.030 -24.939 1.00 87.37 C ATOM 9567 CA GLY S 481 -85.183 -64.409 -26.695 1.00 89.81 C ATOM 9568 CA PRO S 482 -85.070 -66.103 -30.126 1.00 89.79 C ATOM 9569 CA CYS S 483 -86.630 -69.534 -30.635 1.00 95.75 C ATOM 9570 CA TYR S 484 -86.081 -72.614 -32.788 1.00 88.63 C ATOM 9571 CA ARG S 485 -88.661 -75.180 -31.686 1.00 95.18 C ATOM 9572 CA GLN S 486 -87.635 -78.809 -31.217 1.00 94.14 C ATOM 9573 CA GLN S 487 -89.601 -82.005 -30.631 1.00 98.58 C ATOM 9574 CA ARG S 488 -90.418 -83.092 -27.080 1.00 92.30 C ATOM 9575 CA VAL S 489 -89.342 -86.369 -25.469 1.00 94.29 C ATOM 9576 CA SER S 490 -90.467 -87.992 -22.217 1.00100.29 C ATOM 9577 CA LYS S 491 -88.012 -89.856 -19.989 1.00 97.49 C ATOM 9578 CA THR S 492 -90.668 -92.526 -19.473 1.00107.29 C ATOM 9579 CA LYS S 493 -90.713 -94.567 -22.687 1.00103.97 C ATOM 9580 CA THR S 494 -94.258 -95.651 -21.828 1.00110.87 C ATOM 9581 CA ASP S 495 -95.253 -92.026 -22.402 1.00107.42 C ATOM 9582 CA ASN S 496 -93.404 -91.699 -25.711 1.00110.42 C ATOM 9583 CA ASN S 497 -94.866 -91.995 -29.202 1.00105.92 C ATOM 9584 CA ASN S 498 -93.848 -95.089 -31.175 1.00108.95 C ATOM 9585 CA SER S 499 -91.488 -95.313 -34.180 1.00111.45 C ATOM 9586 CA ASN S 500 -87.905 -94.082 -34.559 1.00107.82 C ATOM 9587 CA PHE S 501 -88.254 -90.325 -35.048 1.00112.11 C ATOM 9588 CA THR S 502 -84.725 -89.754 -33.745 1.00 93.77 C ATOM 9589 CA TRP S 503 -83.672 -88.641 -37.222 1.00100.82 C ATOM 9590 CA THR S 504 -86.815 -88.176 -39.312 1.00104.44 C ATOM 9591 CA GLY S 505 -88.314 -86.141 -36.476 1.00104.41 C ATOM 9592 CA ALA S 506 -85.379 -84.169 -35.080 1.00101.52 C ATOM 9593 CA SER S 507 -84.665 -80.567 -36.063 1.00 92.34 C ATOM 9594 CA LYS S 508 -81.712 -79.992 -38.387 1.00 93.58 C ATOM 9595 CA TYR S 509 -80.245 -77.487 -40.847 1.00 95.07 C ATOM 9596 CA ASN S 510 -79.364 -77.992 -44.513 1.00 89.88 C ATOM 9597 CA LEU S 511 -75.828 -77.019 -45.524 1.00 91.86 C ATOM 9598 CA ASN S 512 -74.807 -77.610 -49.147 1.00 95.70 C ATOM 9599 CA GLY S 513 -76.932 -80.727 -49.572 1.00 97.58 C ATOM 9600 CA ARG S 514 -75.718 -82.639 -46.529 1.00 97.09 C ATOM 9601 CA GLU S 515 -77.919 -81.640 -43.593 1.00 96.76 C ATOM 9602 CA SER S 516 -76.774 -81.915 -39.974 1.00 95.92 C ATOM 9603 CA ILE S 517 -78.799 -82.340 -36.782 1.00 95.37 C ATOM 9604 CA ILE S 518 -79.006 -79.462 -34.309 1.00 90.14 C ATOM 9605 CA ASN S 519 -77.543 -80.095 -30.858 1.00 88.10 C ATOM 9606 CA PRO S 520 -78.060 -77.487 -28.136 1.00 94.19 C ATOM 9607 CA GLY S 521 -79.249 -74.769 -30.503 1.00 76.17 C ATOM 9608 CA THR S 522 -80.998 -71.542 -29.553 1.00 82.77 C ATOM 9609 CA ALA S 523 -80.729 -71.091 -25.785 1.00 84.63 C ATOM 9610 CA MET S 524 -84.215 -72.285 -24.837 1.00 87.74 C ATOM 9611 CA ALA S 525 -85.632 -73.676 -21.592 1.00 89.47 C ATOM 9612 CA SER S 526 -85.721 -77.467 -21.264 1.00 93.25 C ATOM 9613 CA HIS S 527 -89.028 -78.028 -19.474 1.00 93.01 C ATOM 9614 CA LYS S 528 -91.845 -75.820 -18.194 1.00 94.45 C ATOM 9615 CA ASP S 529 -93.648 -75.722 -14.847 1.00104.94 C ATOM 9616 CA ASP S 530 -93.576 -79.048 -12.998 1.00107.47 C ATOM 9617 CA LYS S 531 -93.193 -81.222 -16.097 1.00 97.82 C ATOM 9618 CA ASP S 532 -89.532 -81.867 -15.267 1.00 90.02 C ATOM 9619 CA LYS S 533 -89.748 -85.221 -17.062 1.00 97.84 C ATOM 9620 CA PHE S 534 -89.632 -83.771 -20.581 1.00 93.34 C ATOM 9621 CA PHE S 535 -86.611 -82.608 -22.575 1.00 94.52 C ATOM 9622 CA PRO S 536 -85.696 -81.540 -26.139 1.00 86.54 C ATOM 9623 CA MET S 537 -84.733 -84.392 -28.467 1.00 86.26 C ATOM 9624 CA SER S 538 -81.461 -82.595 -29.191 1.00 90.81 C ATOM 9625 CA GLY S 539 -81.501 -79.352 -27.222 1.00 91.16 C ATOM 9626 CA VAL S 540 -79.724 -80.328 -24.013 1.00 92.64 C ATOM 9627 CA MET S 541 -76.216 -81.284 -22.898 1.00 91.96 C ATOM 9628 CA ILE S 542 -75.827 -84.990 -22.121 1.00 95.58 C ATOM 9629 CA PHE S 543 -72.700 -86.290 -20.388 1.00 85.11 C ATOM 9630 CA GLY S 544 -71.503 -89.876 -20.036 1.00 87.74 C ATOM 9631 CA LYS S 545 -71.291 -91.874 -16.818 1.00 92.93 C ATOM 9632 CA GLU S 546 -67.850 -93.459 -16.432 1.00 88.46 C ATOM 9633 CA SER S 547 -69.045 -96.982 -17.259 1.00 94.51 C ATOM 9634 CA ALA S 548 -71.539 -95.932 -19.942 1.00 92.32 C ATOM 9635 CA GLY S 549 -71.284 -97.573 -23.361 1.00 91.84 C ATOM 9636 CA ALA S 550 -70.747 -96.029 -26.789 1.00 89.72 C ATOM 9637 CA SER S 551 -73.823 -97.027 -28.808 1.00100.55 C ATOM 9638 CA ASN S 552 -76.380 -98.783 -26.596 1.00105.98 C ATOM 9639 CA THR S 553 -76.702 -97.320 -23.092 1.00105.30 C ATOM 9640 CA ALA S 554 -79.988 -96.398 -21.412 1.00 99.42 C ATOM 9641 CA LEU S 555 -81.085 -93.497 -19.207 1.00 98.64 C ATOM 9642 CA ASP S 556 -79.448 -94.945 -16.097 1.00101.80 C ATOM 9643 CA ASN S 557 -76.069 -94.585 -17.817 1.00 98.86 C ATOM 9644 CA VAL S 558 -76.320 -90.945 -18.898 1.00 93.56 C ATOM 9645 CA MET S 559 -76.721 -87.512 -17.320 1.00 90.80 C ATOM 9646 CA ILE S 560 -79.024 -84.943 -18.916 1.00 87.85 C ATOM 9647 CA THR S 561 -78.619 -81.273 -18.018 1.00 86.30 C ATOM 9648 CA ASP S 562 -81.694 -79.238 -17.094 1.00 83.69 C ATOM 9649 CA GLU S 563 -81.673 -75.685 -18.462 1.00 91.40 C ATOM 9650 CA GLU S 564 -84.363 -74.294 -16.163 1.00 94.49 C ATOM 9651 CA GLU S 565 -83.155 -70.980 -14.716 1.00 95.56 C ATOM 9652 CA ILE S 566 -83.769 -69.525 -18.181 1.00 85.06 C ATOM 9653 CA LYS S 567 -87.564 -69.788 -18.315 1.00 90.68 C ATOM 9654 CA ALA S 568 -87.695 -66.156 -17.190 1.00 82.98 C ATOM 9655 CA THR S 569 -86.201 -64.735 -20.390 1.00 85.16 C ATOM 9656 CA ASN S 570 -86.006 -67.527 -22.962 1.00 84.44 C ATOM 9657 CA PRO S 571 -88.909 -69.556 -24.413 1.00 90.54 C ATOM 9658 CA VAL S 572 -89.407 -73.318 -24.090 1.00 96.38 C ATOM 9659 CA ALA S 573 -87.558 -75.434 -26.664 1.00 95.46 C ATOM 9660 CA THR S 574 -90.534 -77.756 -27.191 1.00 83.71 C ATOM 9661 CA GLU S 575 -93.487 -75.351 -27.229 1.00 99.48 C ATOM 9662 CA ARG S 576 -94.242 -72.504 -29.639 1.00 94.30 C ATOM 9663 CA PHE S 577 -92.796 -68.993 -29.565 1.00 96.23 C ATOM 9664 CA GLY S 578 -96.174 -67.326 -29.987 1.00 98.51 C ATOM 9665 CA THR S 579 -99.006 -66.590 -32.408 1.00 97.31 C ATOM 9666 CA VAL S 580 -99.196 -64.289 -35.434 1.00 95.17 C ATOM 9667 CA ALA S 581 -102.008 -62.972 -37.640 1.00 90.32 C ATOM 9668 CA VAL S 582 -102.190 -64.356 -41.181 1.00 92.96 C ATOM 9669 CA ASN S 583 -104.969 -62.276 -42.762 1.00 91.15 C ATOM 9670 CA LEU S 584 -107.426 -59.380 -42.499 1.00102.72 C ATOM 9671 CA GLN S 585 -111.005 -59.290 -41.200 1.00111.42 C ATOM 9672 CA SER S 586 -112.779 -57.307 -43.924 1.00119.31 C ATOM 9673 CA SER S 587 -115.998 -59.348 -43.853 1.00128.00 C ATOM 9674 CA SER S 588 -113.664 -62.354 -43.746 1.00114.33 C ATOM 9675 CA THR S 589 -113.889 -64.997 -41.025 1.00123.75 C ATOM 9676 CA ASP S 590 -111.043 -63.756 -38.832 1.00112.74 C ATOM 9677 CA PRO S 591 -108.631 -64.231 -37.295 1.00111.60 C ATOM 9678 CA ALA S 592 -105.793 -66.421 -38.568 1.00107.17 C ATOM 9679 CA THR S 593 -103.515 -66.620 -35.527 1.00100.80 C ATOM 9680 CA GLY S 594 -100.820 -69.114 -36.509 1.00 92.76 C ATOM 9681 CA ASP S 595 -98.258 -70.741 -34.229 1.00 98.90 C ATOM 9682 CA VAL S 596 -94.610 -69.685 -34.461 1.00 96.49 C ATOM 9683 CA HIS S 597 -91.950 -72.396 -34.351 1.00 95.75 C ATOM 9684 CA VAL S 598 -88.996 -70.257 -35.423 1.00 94.45 C ATOM 9685 CA MET S 599 -88.225 -66.613 -34.656 1.00 98.74 C ATOM 9686 CA GLY S 600 -84.872 -64.890 -34.175 1.00 91.43 C ATOM 9687 CA ALA S 601 -83.996 -61.190 -34.005 1.00 87.03 C ATOM 9688 CA LEU S 602 -86.570 -58.421 -33.535 1.00 95.72 C ATOM 9689 CA PRO S 603 -85.436 -55.176 -31.839 1.00 79.30 C ATOM 9690 CA GLY S 604 -86.188 -55.472 -28.128 1.00 82.61 C ATOM 9691 CA MET S 605 -85.287 -59.100 -27.474 1.00 84.75 C ATOM 9692 CA VAL S 606 -83.628 -60.138 -24.210 1.00 85.51 C ATOM 9693 CA TRP S 607 -82.284 -63.603 -23.409 1.00 81.82 C ATOM 9694 CA GLN S 608 -79.892 -65.674 -21.310 1.00 80.79 C ATOM 9695 CA ASP S 609 -77.234 -68.016 -22.682 1.00 83.11 C ATOM 9696 CA ARG S 610 -76.552 -71.700 -22.047 1.00 77.44 C ATOM 9697 CA ASP S 611 -75.077 -72.462 -18.627 1.00 84.64 C ATOM 9698 CA VAL S 612 -71.647 -74.067 -18.291 1.00 80.96 C ATOM 9699 CA TYR S 613 -70.955 -77.266 -16.358 1.00 78.99 C ATOM 9700 CA LEU S 614 -68.154 -78.768 -14.268 1.00 76.25 C ATOM 9701 CA GLN S 615 -67.414 -81.346 -16.972 1.00 86.78 C ATOM 9702 CA GLY S 616 -68.567 -78.991 -19.716 1.00 82.90 C ATOM 9703 CA PRO S 617 -66.561 -77.109 -22.372 1.00 75.55 C ATOM 9704 CA ILE S 618 -64.768 -73.825 -21.665 1.00 80.07 C ATOM 9705 CA TRP S 619 -63.905 -71.877 -24.812 1.00 72.29 C ATOM 9706 CA ALA S 620 -64.326 -72.136 -28.579 1.00 68.45 C ATOM 9707 CA LYS S 621 -62.681 -70.397 -31.530 1.00 70.36 C ATOM 9708 CA ILE S 622 -65.101 -68.009 -33.223 1.00 79.03 C ATOM 9709 CA PRO S 623 -65.010 -68.795 -36.975 1.00 79.89 C ATOM 9710 CA HIS S 624 -63.305 -66.027 -38.958 1.00 88.69 C ATOM 9711 CA THR S 625 -65.891 -64.759 -41.438 1.00 89.45 C ATOM 9712 CA ASP S 626 -67.511 -61.522 -42.606 1.00 86.72 C ATOM 9713 CA GLY S 627 -70.009 -61.548 -39.761 1.00 83.88 C ATOM 9714 CA HIS S 628 -71.691 -63.375 -36.897 1.00 79.25 C ATOM 9715 CA PHE S 629 -74.289 -62.891 -34.165 1.00 81.93 C ATOM 9716 CA HIS S 630 -73.829 -63.070 -30.391 1.00 76.30 C ATOM 9717 CA PRO S 631 -70.817 -65.389 -30.977 1.00 71.84 C ATOM 9718 CA SER S 632 -71.605 -67.331 -27.800 1.00 78.24 C ATOM 9719 CA PRO S 633 -70.580 -70.991 -28.276 1.00 80.96 C ATOM 9720 CA LEU S 634 -73.882 -72.878 -28.519 1.00 84.54 C ATOM 9721 CA MET S 635 -72.360 -75.665 -26.430 1.00 78.79 C ATOM 9722 CA GLY S 636 -71.772 -73.021 -23.774 1.00 83.30 C ATOM 9723 CA GLY S 637 -68.672 -71.255 -22.508 1.00 78.55 C ATOM 9724 CA PHE S 638 -66.773 -68.364 -24.073 1.00 80.68 C ATOM 9725 CA GLY S 639 -66.297 -67.328 -27.697 1.00 75.25 C ATOM 9726 CA LEU S 640 -62.716 -66.309 -28.428 1.00 75.33 C ATOM 9727 CA LYS S 641 -61.428 -64.789 -31.662 1.00 80.75 C ATOM 9728 CA HIS S 642 -57.995 -65.788 -30.399 1.00 81.04 C ATOM 9729 CA PRO S 643 -58.445 -68.763 -28.021 1.00 75.46 C ATOM 9730 CA PRO S 644 -55.666 -70.751 -26.300 1.00 69.11 C ATOM 9731 CA PRO S 645 -53.593 -72.015 -29.261 1.00 79.60 C ATOM 9732 CA GLN S 646 -53.217 -75.708 -30.049 1.00 76.16 C ATOM 9733 CA ILE S 647 -50.224 -77.377 -28.413 1.00 76.52 C ATOM 9734 CA LEU S 648 -48.938 -80.185 -30.635 1.00 79.42 C ATOM 9735 CA ILE S 649 -46.516 -82.903 -29.538 1.00 73.04 C ATOM 9736 CA LYS S 650 -44.764 -85.702 -31.444 1.00 81.70 C ATOM 9737 CA ASN S 651 -42.181 -88.428 -30.838 1.00 80.14 C ATOM 9738 CA THR S 652 -39.114 -88.049 -33.051 1.00 78.07 C ATOM 9739 CA PRO S 653 -38.707 -91.135 -35.276 1.00 80.56 C ATOM 9740 CA VAL S 654 -35.559 -93.174 -34.655 1.00 78.93 C ATOM 9741 CA PRO S 655 -34.666 -95.279 -37.737 1.00 89.94 C ATOM 9742 CA ALA S 656 -33.477 -98.833 -37.078 1.00 89.29 C ATOM 9743 CA ASN S 657 -30.280-100.299 -38.538 1.00 94.47 C ATOM 9744 CA PRO S 658 -30.031 -99.313 -42.240 1.00 89.77 C ATOM 9745 CA PRO S 659 -28.555-101.521 -45.017 1.00 89.73 C ATOM 9746 CA ALA S 660 -24.902-101.572 -46.087 1.00 86.31 C ATOM 9747 CA GLU S 661 -25.533 -99.983 -49.482 1.00 84.73 C ATOM 9748 CA PHE S 662 -27.590 -96.971 -50.574 1.00 93.36 C ATOM 9749 CA SER S 663 -31.303 -97.208 -51.384 1.00 91.44 C ATOM 9750 CA ALA S 664 -33.280 -94.124 -52.427 1.00 89.29 C ATOM 9751 CA THR S 665 -36.463 -95.926 -51.362 1.00 92.63 C ATOM 9752 CA LYS S 666 -38.555 -94.375 -48.588 1.00 85.68 C ATOM 9753 CA PHE S 667 -37.182 -95.521 -45.233 1.00 84.57 C ATOM 9754 CA ALA S 668 -39.609 -97.612 -43.176 1.00 91.19 C ATOM 9755 CA SER S 669 -37.544 -99.442 -40.547 1.00 87.87 C ATOM 9756 CA PHE S 670 -38.091 -97.480 -37.332 1.00 92.60 C ATOM 9757 CA ILE S 671 -37.429 -98.322 -33.688 1.00 84.94 C ATOM 9758 CA THR S 672 -40.752 -98.492 -31.851 1.00 97.25 C ATOM 9759 CA GLN S 673 -40.808 -96.258 -28.773 1.00 92.80 C ATOM 9760 CA TYR S 674 -43.091 -94.030 -26.706 1.00 87.86 C ATOM 9761 CA SER S 675 -42.793 -91.169 -24.215 1.00 84.56 C ATOM 9762 CA THR S 676 -44.271 -90.024 -20.913 1.00 85.22 C ATOM 9763 CA GLY S 677 -44.086 -86.980 -18.658 1.00 74.53 C ATOM 9764 CA GLN S 678 -45.960 -84.438 -16.567 1.00 72.59 C ATOM 9765 CA VAL S 679 -47.718 -81.242 -17.620 1.00 75.00 C ATOM 9766 CA SER S 680 -48.744 -78.163 -15.651 1.00 79.01 C ATOM 9767 CA VAL S 681 -51.514 -75.689 -16.449 1.00 71.47 C ATOM 9768 CA GLU S 682 -52.104 -72.476 -14.505 1.00 74.46 C ATOM 9769 CA ILE S 683 -55.138 -70.278 -15.118 1.00 82.11 C ATOM 9770 CA GLU S 684 -56.135 -67.049 -13.392 1.00 78.90 C ATOM 9771 CA TRP S 685 -59.893 -66.518 -13.234 1.00 75.94 C ATOM 9772 CA GLU S 686 -61.447 -63.114 -12.612 1.00 78.21 C ATOM 9773 CA LEU S 687 -64.526 -63.319 -10.399 1.00 80.35 C ATOM 9774 CA GLN S 688 -67.479 -60.977 -9.953 1.00 80.36 C ATOM 9775 CA LYS S 689 -68.763 -60.782 -6.377 1.00 87.07 C ATOM 9776 CA GLU S 690 -72.524 -60.558 -5.842 1.00 91.12 C ATOM 9777 CA ASN S 691 -74.274 -57.445 -4.543 1.00 86.27 C ATOM 9778 CA SER S 692 -77.855 -58.319 -3.615 1.00 90.53 C ATOM 9779 CA LYS S 693 -80.005 -56.881 -0.833 1.00 81.48 C ATOM 9780 CA ARG S 694 -82.178 -59.987 -1.048 1.00 77.98 C ATOM 9781 CA TRP S 695 -83.530 -60.674 2.435 1.00 79.44 C ATOM 9782 CA ASN S 696 -84.493 -64.347 2.210 1.00 79.02 C ATOM 9783 CA PRO S 697 -81.830 -67.095 1.886 1.00 76.68 C ATOM 9784 CA GLU S 698 -80.500 -68.265 -1.488 1.00 87.45 C ATOM 9785 CA VAL S 699 -80.474 -71.641 -3.230 1.00 75.53 C ATOM 9786 CA GLN S 700 -77.114 -73.366 -2.769 1.00 79.53 C ATOM 9787 CA TYR S 701 -75.650 -76.561 -4.189 1.00 78.01 C ATOM 9788 CA THR S 702 -75.052 -78.949 -1.302 1.00 84.72 C ATOM 9789 CA SER S 703 -74.323 -82.602 -0.569 1.00 85.13 C ATOM 9790 CA ASN S 704 -76.929 -84.951 0.893 1.00 92.27 C ATOM 9791 CA TYR S 705 -76.088 -84.817 4.598 1.00 85.05 C ATOM 9792 CA ALA S 706 -77.967 -88.109 4.901 1.00 96.91 C ATOM 9793 CA LYS S 707 -76.177 -91.409 5.512 1.00 89.33 C ATOM 9794 CA SER S 708 -74.745 -93.057 2.388 1.00 90.03 C ATOM 9795 CA ALA S 709 -72.458 -95.923 1.368 1.00 91.07 C ATOM 9796 CA ASN S 710 -70.714 -93.843 -1.298 1.00 96.25 C ATOM 9797 CA VAL S 711 -69.356 -90.310 -0.965 1.00 97.04 C ATOM 9798 CA ASP S 712 -70.073 -88.112 -3.985 1.00 87.81 C ATOM 9799 CA PHE S 713 -67.126 -87.412 -6.297 1.00 89.94 C ATOM 9800 CA THR S 714 -64.744 -89.980 -4.826 1.00 88.55 C ATOM 9801 CA VAL S 715 -63.439 -93.464 -5.602 1.00 88.17 C ATOM 9802 CA ASP S 716 -64.944 -96.918 -5.120 1.00 94.84 C ATOM 9803 CA ASN S 717 -63.350-100.003 -3.568 1.00 92.15 C ATOM 9804 CA ASN S 718 -61.870-100.795 -6.985 1.00 98.51 C ATOM 9805 CA GLY S 719 -60.376 -97.312 -7.180 1.00 97.02 C ATOM 9806 CA LEU S 720 -62.280 -95.360 -9.811 1.00 86.47 C ATOM 9807 CA TYR S 721 -63.242 -91.680 -9.811 1.00 85.05 C ATOM 9808 CA THR S 722 -66.894 -91.080 -10.677 1.00 83.57 C ATOM 9809 CA GLU S 723 -68.802 -87.814 -11.066 1.00 84.88 C ATOM 9810 CA PRO S 724 -72.325 -88.310 -9.611 1.00 76.28 C ATOM 9811 CA ARG S 725 -73.978 -85.649 -11.790 1.00 83.00 C ATOM 9812 CA PRO S 726 -73.362 -82.481 -13.846 1.00 91.80 C ATOM 9813 CA ILE S 727 -73.401 -79.134 -12.030 1.00 87.33 C ATOM 9814 CA GLY S 728 -74.635 -75.798 -13.356 1.00 85.13 C ATOM 9815 CA THR S 729 -73.562 -72.385 -12.077 1.00 84.43 C ATOM 9816 CA ARG S 730 -76.873 -70.593 -11.588 1.00 85.65 C ATOM 9817 CA TYR S 731 -77.904 -70.671 -7.927 1.00 82.12 C ATOM 9818 CA LEU S 732 -77.625 -67.078 -6.702 1.00 79.94 C ATOM 9819 CA THR S 733 -80.313 -64.557 -7.644 1.00 88.43 C ATOM 9820 CA ARG S 734 -80.482 -61.064 -9.131 1.00 80.66 C ATOM 9821 CA PRO S 735 -83.347 -58.710 -10.057 1.00 77.65 C ATOM 9822 CA LEU S 736 -84.074 -58.666 -13.794 1.00 87.28 C TER 9823 LEU S 736 ATOM 9824 CA VAL T 221 -20.761 -55.773 71.846 1.00 91.51 C ATOM 9825 CA GLY T 222 -22.150 -52.854 73.835 1.00 80.87 C ATOM 9826 CA ASN T 223 -24.106 -51.360 70.953 1.00 79.25 C ATOM 9827 CA ALA T 224 -27.691 -52.128 69.934 1.00 78.37 C ATOM 9828 CA SER T 225 -27.945 -54.138 66.719 1.00 72.65 C ATOM 9829 CA GLY T 226 -31.388 -52.785 65.853 1.00 77.02 C ATOM 9830 CA ASN T 227 -34.507 -50.958 67.022 1.00 77.95 C ATOM 9831 CA TRP T 228 -38.076 -51.999 67.826 1.00 83.06 C ATOM 9832 CA HIS T 229 -39.937 -51.431 64.559 1.00 92.03 C ATOM 9833 CA CYS T 230 -43.608 -52.343 64.985 1.00 86.10 C ATOM 9834 CA ASP T 231 -46.489 -50.345 63.513 1.00 81.01 C ATOM 9835 CA SER T 232 -48.992 -50.012 60.665 1.00 86.54 C ATOM 9836 CA THR T 233 -49.342 -47.386 57.935 1.00 80.02 C ATOM 9837 CA TRP T 234 -52.382 -46.829 55.726 1.00 85.08 C ATOM 9838 CA LEU T 235 -51.637 -45.336 52.310 1.00 84.64 C ATOM 9839 CA GLY T 236 -54.636 -45.139 49.993 1.00 83.55 C ATOM 9840 CA ASP T 237 -54.394 -48.337 47.962 1.00 82.83 C ATOM 9841 CA ARG T 238 -51.633 -49.864 50.085 1.00 84.47 C ATOM 9842 CA VAL T 239 -50.954 -50.790 53.708 1.00 79.31 C ATOM 9843 CA ILE T 240 -47.661 -51.589 55.422 1.00 84.41 C ATOM 9844 CA THR T 241 -47.488 -53.774 58.526 1.00 78.65 C ATOM 9845 CA THR T 242 -44.341 -54.188 60.616 1.00 81.74 C ATOM 9846 CA SER T 243 -44.132 -56.617 63.535 1.00 79.52 C ATOM 9847 CA THR T 244 -41.396 -57.265 66.094 1.00 82.27 C ATOM 9848 CA ARG T 245 -41.223 -60.078 68.647 1.00 82.96 C ATOM 9849 CA THR T 246 -38.701 -61.432 71.148 1.00 76.97 C ATOM 9850 CA TRP T 247 -37.627 -65.006 70.423 1.00 78.08 C ATOM 9851 CA ALA T 248 -35.747 -67.740 72.278 1.00 80.93 C ATOM 9852 CA LEU T 249 -33.854 -70.693 70.800 1.00 83.23 C ATOM 9853 CA PRO T 250 -32.602 -73.727 72.786 1.00 92.61 C ATOM 9854 CA THR T 251 -30.216 -76.412 71.530 1.00 81.98 C ATOM 9855 CA TYR T 252 -32.158 -79.180 69.784 1.00 83.89 C ATOM 9856 CA ASN T 253 -31.280 -82.881 69.679 1.00 81.33 C ATOM 9857 CA ASN T 254 -27.998 -81.990 71.377 1.00 85.04 C ATOM 9858 CA HIS T 255 -26.459 -80.861 68.077 1.00 82.91 C ATOM 9859 CA LEU T 256 -27.532 -84.118 66.421 1.00 83.04 C ATOM 9860 CA TYR T 257 -29.553 -85.343 63.453 1.00 90.36 C ATOM 9861 CA LYS T 258 -31.853 -88.252 64.276 1.00 89.64 C ATOM 9862 CA GLN T 259 -33.759 -90.804 62.204 1.00 88.86 C ATOM 9863 CA ILE T 260 -37.442 -90.916 63.152 1.00 85.89 C ATOM 9864 CA SER T 261 -40.321 -93.180 62.141 1.00 95.67 C ATOM 9865 CA SER T 262 -43.518 -94.890 63.280 1.00 99.63 C ATOM 9866 CA ALA T 263 -41.550 -98.089 63.854 1.00100.53 C ATOM 9867 CA SER T 264 -42.485 -99.848 67.097 1.00102.88 C ATOM 9868 CA THR T 265 -45.425 -97.618 68.020 1.00103.58 C ATOM 9869 CA GLY T 266 -49.219 -97.508 67.885 1.00104.44 C ATOM 9870 CA ALA T 267 -48.687 -98.707 64.316 1.00102.02 C ATOM 9871 CA SER T 268 -51.742 -98.108 62.117 1.00 99.88 C ATOM 9872 CA ASN T 269 -50.892 -98.423 58.422 1.00102.84 C ATOM 9873 CA ASP T 270 -52.515 -95.017 57.923 1.00100.26 C ATOM 9874 CA ASN T 271 -50.209 -93.138 60.296 1.00 95.93 C ATOM 9875 CA HIS T 272 -46.789 -94.507 59.346 1.00 97.00 C ATOM 9876 CA TYR T 273 -44.019 -91.994 58.675 1.00 97.67 C ATOM 9877 CA PHE T 274 -40.280 -91.787 58.016 1.00 94.95 C ATOM 9878 CA GLY T 275 -38.142 -88.664 58.341 1.00 86.83 C ATOM 9879 CA TYR T 276 -35.383 -86.956 60.303 1.00 74.61 C ATOM 9880 CA SER T 277 -34.963 -84.502 63.175 1.00 77.65 C ATOM 9881 CA THR T 278 -32.574 -81.572 62.747 1.00 85.75 C ATOM 9882 CA PRO T 279 -30.860 -79.479 65.460 1.00 84.51 C ATOM 9883 CA TRP T 280 -32.169 -76.441 63.570 1.00 80.63 C ATOM 9884 CA GLY T 281 -35.008 -74.059 64.366 1.00 82.94 C ATOM 9885 CA TYR T 282 -37.070 -71.939 61.988 1.00 83.87 C ATOM 9886 CA PHE T 283 -38.932 -68.626 61.880 1.00 77.39 C ATOM 9887 CA ASP T 284 -42.573 -68.721 60.797 1.00 85.30 C ATOM 9888 CA PHE T 285 -45.227 -66.023 60.483 1.00 84.84 C ATOM 9889 CA ASN T 286 -47.715 -67.715 58.161 1.00 80.50 C ATOM 9890 CA ARG T 287 -50.524 -66.487 60.415 1.00 82.07 C ATOM 9891 CA PHE T 288 -52.393 -63.255 59.659 1.00 80.53 C ATOM 9892 CA HIS T 289 -52.566 -62.081 63.270 1.00 78.34 C ATOM 9893 CA CYS T 290 -48.761 -62.001 63.179 1.00 86.68 C ATOM 9894 CA HIS T 291 -48.979 -58.801 61.137 1.00 79.82 C ATOM 9895 CA PHE T 292 -52.423 -57.199 61.285 1.00 79.92 C ATOM 9896 CA SER T 293 -53.921 -56.009 64.556 1.00 82.81 C ATOM 9897 CA PRO T 294 -57.597 -56.635 65.401 1.00 77.71 C ATOM 9898 CA ARG T 295 -58.366 -52.994 64.585 1.00 81.64 C ATOM 9899 CA ASP T 296 -56.291 -53.130 61.401 1.00 83.74 C ATOM 9900 CA TRP T 297 -57.989 -56.387 60.433 1.00 82.20 C ATOM 9901 CA GLN T 298 -61.275 -54.526 60.869 1.00 79.49 C ATOM 9902 CA ARG T 299 -60.296 -51.555 58.702 1.00 81.30 C ATOM 9903 CA LEU T 300 -59.220 -53.941 55.955 1.00 76.65 C ATOM 9904 CA ILE T 301 -62.488 -55.882 56.100 1.00 82.49 C ATOM 9905 CA ASN T 302 -65.087 -53.112 56.246 1.00 82.75 C ATOM 9906 CA ASN T 303 -63.535 -51.082 53.424 1.00 78.57 C ATOM 9907 CA ASN T 304 -61.799 -53.370 50.917 1.00 75.68 C ATOM 9908 CA TRP T 305 -63.086 -55.796 48.281 1.00 82.62 C ATOM 9909 CA GLY T 306 -59.710 -57.532 48.241 1.00 79.94 C ATOM 9910 CA PHE T 307 -56.028 -57.523 49.151 1.00 77.20 C ATOM 9911 CA ARG T 308 -52.717 -59.267 48.457 1.00 74.81 C ATOM 9912 CA PRO T 309 -49.087 -59.538 49.634 1.00 75.52 C ATOM 9913 CA LYS T 310 -46.434 -57.513 47.790 1.00 76.54 C ATOM 9914 CA ARG T 311 -43.020 -57.045 49.402 1.00 82.19 C ATOM 9915 CA LEU T 312 -41.264 -58.527 52.427 1.00 79.64 C ATOM 9916 CA ASN T 313 -38.488 -57.318 54.722 1.00 75.90 C ATOM 9917 CA PHE T 314 -37.031 -59.641 57.356 1.00 72.02 C ATOM 9918 CA LYS T 315 -34.696 -58.457 60.116 1.00 82.14 C ATOM 9919 CA LEU T 316 -32.775 -60.391 62.767 1.00 73.26 C ATOM 9920 CA PHE T 317 -30.954 -58.387 65.432 1.00 73.30 C ATOM 9921 CA ASN T 318 -29.844 -58.051 69.059 1.00 75.67 C ATOM 9922 CA ILE T 319 -28.388 -61.556 69.232 1.00 74.62 C ATOM 9923 CA GLN T 320 -27.997 -62.655 72.849 1.00 78.91 C ATOM 9924 CA VAL T 321 -26.274 -66.005 73.349 1.00 85.44 C ATOM 9925 CA LYS T 322 -26.618 -67.145 76.960 1.00 97.86 C ATOM 9926 CA GLU T 323 -24.575 -69.928 78.560 1.00 97.67 C ATOM 9927 CA VAL T 324 -26.106 -72.030 81.341 1.00105.94 C ATOM 9928 CA THR T 325 -24.632 -74.329 83.997 1.00113.27 C ATOM 9929 CA THR T 326 -26.158 -76.190 86.946 1.00126.95 C ATOM 9930 CA ASN T 327 -24.802 -77.889 90.073 1.00133.53 C ATOM 9931 CA ASP T 328 -26.266 -79.198 93.334 1.00141.82 C ATOM 9932 CA GLY T 329 -29.512 -77.320 92.742 1.00134.50 C ATOM 9933 CA VAL T 330 -27.650 -74.129 91.881 1.00132.07 C ATOM 9934 CA THR T 331 -28.502 -72.893 88.386 1.00121.59 C ATOM 9935 CA THR T 332 -26.590 -69.874 87.088 1.00109.06 C ATOM 9936 CA ILE T 333 -26.797 -68.334 83.614 1.00 99.34 C ATOM 9937 CA ALA T 334 -23.975 -66.340 82.018 1.00101.02 C ATOM 9938 CA ASN T 335 -23.094 -64.545 78.785 1.00 90.18 C ATOM 9939 CA ASN T 336 -20.968 -66.296 76.175 1.00 91.98 C ATOM 9940 CA LEU T 337 -19.906 -63.138 74.340 1.00 74.02 C ATOM 9941 CA THR T 338 -17.629 -65.071 71.985 1.00 75.80 C ATOM 9942 CA SER T 339 -20.433 -67.292 70.687 1.00 81.19 C ATOM 9943 CA THR T 340 -22.234 -67.427 67.343 1.00 80.76 C ATOM 9944 CA VAL T 341 -25.635 -68.453 66.007 1.00 75.14 C ATOM 9945 CA GLN T 342 -25.993 -69.623 62.409 1.00 83.84 C ATOM 9946 CA VAL T 343 -28.721 -68.411 60.052 1.00 77.86 C ATOM 9947 CA PHE T 344 -29.570 -68.985 56.395 1.00 76.00 C ATOM 9948 CA SER T 345 -32.505 -68.737 53.992 1.00 80.00 C ATOM 9949 CA ASP T 346 -33.560 -71.586 51.714 1.00 87.19 C ATOM 9950 CA SER T 347 -34.212 -69.167 48.855 1.00 83.74 C ATOM 9951 CA GLU T 348 -33.855 -71.965 46.308 1.00 84.24 C ATOM 9952 CA TYR T 349 -36.480 -74.212 47.894 1.00 81.02 C ATOM 9953 CA GLN T 350 -33.976 -77.063 48.079 1.00 84.45 C ATOM 9954 CA LEU T 351 -35.169 -78.099 51.538 1.00 77.49 C ATOM 9955 CA PRO T 352 -38.571 -79.640 52.411 1.00 73.75 C ATOM 9956 CA TYR T 353 -41.090 -76.812 52.845 1.00 82.34 C ATOM 9957 CA VAL T 354 -43.019 -77.242 56.100 1.00 78.56 C ATOM 9958 CA LEU T 355 -44.855 -73.913 56.310 1.00 86.83 C ATOM 9959 CA GLY T 356 -47.795 -75.136 54.241 1.00 89.50 C ATOM 9960 CA SER T 357 -48.998 -77.153 57.224 1.00 88.74 C ATOM 9961 CA ALA T 358 -50.754 -74.962 59.795 1.00 87.41 C ATOM 9962 CA HIS T 359 -48.291 -75.587 62.628 1.00 87.79 C ATOM 9963 CA GLN T 360 -47.703 -73.672 65.854 1.00 89.71 C ATOM 9964 CA GLY T 361 -44.672 -71.630 66.876 1.00 84.97 C ATOM 9965 CA CYS T 362 -45.385 -68.545 64.793 1.00 86.73 C ATOM 9966 CA LEU T 363 -44.972 -64.979 66.014 1.00 81.86 C ATOM 9967 CA PRO T 364 -47.324 -64.286 68.960 1.00 71.52 C ATOM 9968 CA PRO T 365 -50.386 -62.218 67.944 1.00 84.25 C ATOM 9969 CA PHE T 366 -49.619 -60.088 71.005 1.00 82.54 C ATOM 9970 CA PRO T 367 -46.443 -57.962 70.642 1.00 75.99 C ATOM 9971 CA ALA T 368 -45.436 -58.151 74.317 1.00 79.16 C ATOM 9972 CA ASP T 369 -45.489 -61.961 74.224 1.00 79.84 C ATOM 9973 CA VAL T 370 -42.301 -64.018 73.935 1.00 74.80 C ATOM 9974 CA PHE T 371 -42.075 -67.217 71.889 1.00 81.25 C ATOM 9975 CA MET T 372 -39.739 -70.121 71.151 1.00 79.90 C ATOM 9976 CA ILE T 373 -38.360 -71.081 67.747 1.00 79.56 C ATOM 9977 CA PRO T 374 -40.007 -74.287 66.443 1.00 79.34 C ATOM 9978 CA GLN T 375 -37.699 -77.209 65.655 1.00 85.98 C ATOM 9979 CA TYR T 376 -37.267 -78.201 62.008 1.00 81.51 C ATOM 9980 CA GLY T 377 -38.249 -81.711 60.938 1.00 81.73 C ATOM 9981 CA TYR T 378 -38.981 -83.192 57.521 1.00 84.33 C ATOM 9982 CA LEU T 379 -40.357 -86.411 56.027 1.00 84.80 C ATOM 9983 CA THR T 380 -39.557 -88.528 52.968 1.00 86.21 C ATOM 9984 CA LEU T 381 -40.765 -91.519 50.945 1.00 89.25 C ATOM 9985 CA ASN T 382 -41.937 -93.988 53.589 1.00 95.68 C ATOM 9986 CA ASN T 383 -43.176 -97.563 53.244 1.00100.60 C ATOM 9987 CA GLY T 384 -44.884 -98.377 56.532 1.00 93.57 C ATOM 9988 CA SER T 385 -42.335 -97.216 59.096 1.00102.05 C ATOM 9989 CA GLN T 386 -39.730 -98.292 56.543 1.00 93.58 C ATOM 9990 CA ALA T 387 -38.090 -96.047 53.947 1.00 90.22 C ATOM 9991 CA VAL T 388 -37.161 -96.852 50.352 1.00 91.60 C ATOM 9992 CA GLY T 389 -34.052 -96.270 48.249 1.00 89.52 C ATOM 9993 CA ARG T 390 -35.370 -93.134 46.578 1.00 81.65 C ATOM 9994 CA SER T 391 -35.788 -91.422 49.955 1.00 87.55 C ATOM 9995 CA SER T 392 -33.902 -88.191 50.656 1.00 85.44 C ATOM 9996 CA PHE T 393 -31.828 -87.217 53.690 1.00 82.88 C ATOM 9997 CA TYR T 394 -30.880 -83.541 53.868 1.00 80.31 C ATOM 9998 CA CYS T 395 -28.144 -81.946 55.969 1.00 75.90 C ATOM 9999 CA LEU T 396 -28.676 -78.281 56.823 1.00 86.69 C ATOM 10000 CA GLU T 397 -24.980 -78.031 57.674 1.00 83.02 C ATOM 10001 CA TYR T 398 -24.255 -78.493 53.970 1.00 82.71 C ATOM 10002 CA PHE T 399 -25.713 -75.034 53.376 1.00 84.47 C ATOM 10003 CA PRO T 400 -23.684 -71.801 53.453 1.00 80.05 C ATOM 10004 CA SER T 401 -24.882 -69.933 56.547 1.00 82.09 C ATOM 10005 CA GLN T 402 -24.085 -66.579 58.147 1.00 80.08 C ATOM 10006 CA MET T 403 -22.647 -66.814 61.660 1.00 78.79 C ATOM 10007 CA LEU T 404 -23.590 -64.006 64.042 1.00 77.08 C ATOM 10008 CA ARG T 405 -22.126 -62.856 67.356 1.00 72.14 C ATOM 10009 CA THR T 406 -23.777 -60.605 69.934 1.00 73.63 C ATOM 10010 CA GLY T 407 -23.015 -57.520 67.846 1.00 76.18 C ATOM 10011 CA ASN T 408 -24.123 -58.899 64.484 1.00 66.85 C ATOM 10012 CA ASN T 409 -27.420 -59.016 62.592 1.00 71.77 C ATOM 10013 CA PHE T 410 -29.211 -60.513 59.584 1.00 68.73 C ATOM 10014 CA THR T 411 -31.431 -58.873 56.969 1.00 75.43 C ATOM 10015 CA PHE T 412 -33.400 -60.282 54.036 1.00 66.97 C ATOM 10016 CA SER T 413 -35.828 -59.008 51.396 1.00 72.43 C ATOM 10017 CA TYR T 414 -38.453 -60.935 49.431 1.00 73.27 C ATOM 10018 CA THR T 415 -40.909 -60.127 46.644 1.00 69.46 C ATOM 10019 CA PHE T 416 -44.251 -61.934 46.461 1.00 76.68 C ATOM 10020 CA GLU T 417 -45.220 -63.223 43.024 1.00 81.29 C ATOM 10021 CA ASP T 418 -48.320 -61.974 41.203 1.00 96.30 C ATOM 10022 CA VAL T 419 -51.467 -63.555 42.664 1.00 86.76 C ATOM 10023 CA PRO T 420 -55.222 -62.751 42.555 1.00 74.61 C ATOM 10024 CA PHE T 421 -56.789 -60.650 45.322 1.00 80.73 C ATOM 10025 CA HIS T 422 -58.544 -62.461 48.157 1.00 83.45 C ATOM 10026 CA SER T 423 -62.342 -62.284 48.100 1.00 84.99 C ATOM 10027 CA SER T 424 -63.171 -59.875 50.915 1.00 78.53 C ATOM 10028 CA TYR T 425 -66.667 -59.480 49.504 1.00 79.01 C ATOM 10029 CA ALA T 426 -70.008 -61.274 49.608 1.00 84.55 C ATOM 10030 CA HIS T 427 -72.215 -61.660 46.540 1.00 85.34 C ATOM 10031 CA SER T 428 -75.539 -59.811 46.452 1.00 83.17 C ATOM 10032 CA GLN T 429 -77.025 -62.363 44.058 1.00 82.38 C ATOM 10033 CA SER T 430 -77.319 -66.155 43.924 1.00 88.18 C ATOM 10034 CA LEU T 431 -76.108 -67.917 40.773 1.00 86.57 C ATOM 10035 CA ASP T 432 -79.628 -69.281 40.254 1.00 90.33 C ATOM 10036 CA ARG T 433 -81.186 -65.837 40.663 1.00 88.83 C ATOM 10037 CA LEU T 434 -79.741 -63.445 38.067 1.00 77.08 C ATOM 10038 CA MET T 435 -82.547 -63.078 35.520 1.00 82.54 C ATOM 10039 CA ASN T 436 -85.029 -60.205 35.369 1.00 78.62 C ATOM 10040 CA PRO T 437 -88.088 -60.919 37.569 1.00 87.33 C ATOM 10041 CA LEU T 438 -90.274 -58.882 35.198 1.00 84.68 C ATOM 10042 CA ILE T 439 -89.555 -60.340 31.762 1.00 85.79 C ATOM 10043 CA ASP T 440 -90.228 -63.770 30.268 1.00 90.88 C ATOM 10044 CA GLN T 441 -87.753 -65.730 28.152 1.00 82.56 C ATOM 10045 CA TYR T 442 -87.932 -66.369 24.412 1.00 83.65 C ATOM 10046 CA LEU T 443 -86.884 -69.940 25.178 1.00 89.09 C ATOM 10047 CA TYR T 444 -89.208 -72.886 25.796 1.00 98.26 C ATOM 10048 CA TYR T 445 -88.949 -76.184 27.667 1.00107.10 C ATOM 10049 CA LEU T 446 -90.925 -79.383 28.240 1.00102.78 C ATOM 10050 CA ASN T 447 -93.602 -78.226 30.684 1.00105.13 C ATOM 10051 CA ARG T 448 -95.867 -81.261 31.064 1.00109.33 C ATOM 10052 CA THR T 449 -95.543 -84.794 29.700 1.00112.45 C ATOM 10053 CA GLN T 450 -98.659 -86.185 31.378 1.00116.85 C ATOM 10054 CA ASN T 451 -101.305 -83.926 29.830 1.00129.79 C ATOM 10055 CA GLN T 452 -104.324 -83.335 32.051 1.00141.79 C ATOM 10056 CA SER T 453 -107.791 -83.289 30.486 1.00146.66 C ATOM 10057 CA GLY T 454 -109.987 -85.619 32.524 1.00143.77 C ATOM 10058 CA SER T 455 -108.612 -88.920 31.257 1.00146.17 C ATOM 10059 CA ALA T 456 -106.321 -89.195 34.283 1.00144.31 C ATOM 10060 CA GLN T 457 -103.384 -89.969 31.992 1.00130.99 C ATOM 10061 CA ASN T 458 -102.948 -89.287 28.278 1.00126.14 C ATOM 10062 CA LYS T 459 -99.239 -88.822 27.520 1.00121.57 C ATOM 10063 CA ASP T 460 -98.825 -85.890 25.112 1.00126.09 C ATOM 10064 CA LEU T 461 -96.052 -83.281 25.043 1.00103.80 C ATOM 10065 CA LEU T 462 -96.452 -79.649 26.108 1.00103.87 C ATOM 10066 CA PHE T 463 -93.956 -76.785 26.354 1.00103.57 C ATOM 10067 CA SER T 464 -93.833 -73.396 28.086 1.00104.45 C ATOM 10068 CA ARG T 465 -91.459 -70.423 28.190 1.00 96.53 C ATOM 10069 CA GLY T 466 -89.634 -69.211 31.292 1.00 87.82 C ATOM 10070 CA SER T 467 -91.250 -66.644 33.566 1.00 89.32 C ATOM 10071 CA PRO T 468 -90.871 -65.018 37.010 1.00 88.47 C ATOM 10072 CA ALA T 469 -93.610 -67.497 37.948 1.00 91.04 C ATOM 10073 CA GLY T 470 -91.221 -70.432 37.577 1.00 92.86 C ATOM 10074 CA MET T 471 -87.585 -69.425 37.978 1.00 91.50 C ATOM 10075 CA SER T 472 -86.309 -72.881 38.941 1.00 93.55 C ATOM 10076 CA VAL T 473 -87.128 -74.091 35.428 1.00 96.37 C ATOM 10077 CA GLN T 474 -85.611 -71.226 33.425 1.00 96.29 C ATOM 10078 CA PRO T 475 -82.523 -71.867 31.264 1.00 84.73 C ATOM 10079 CA LYS T 476 -79.421 -70.560 33.043 1.00 86.46 C ATOM 10080 CA ASN T 477 -75.900 -70.009 31.711 1.00 88.78 C ATOM 10081 CA TRP T 478 -73.634 -71.294 34.484 1.00 78.27 C ATOM 10082 CA LEU T 479 -73.380 -73.973 37.180 1.00 83.67 C ATOM 10083 CA PRO T 480 -72.440 -73.931 40.891 1.00 85.74 C ATOM 10084 CA GLY T 481 -68.916 -74.893 41.939 1.00 88.46 C ATOM 10085 CA PRO T 482 -67.556 -78.441 42.395 1.00 90.79 C ATOM 10086 CA CYS T 483 -68.781 -80.625 45.260 1.00 96.90 C ATOM 10087 CA TYR T 484 -67.451 -83.399 47.491 1.00 91.79 C ATOM 10088 CA ARG T 485 -70.217 -84.218 49.964 1.00 95.10 C ATOM 10089 CA GLN T 486 -69.377 -84.739 53.632 1.00 91.72 C ATOM 10090 CA GLN T 487 -71.379 -86.021 56.594 1.00 94.97 C ATOM 10091 CA ARG T 488 -73.397 -83.585 58.706 1.00 91.47 C ATOM 10092 CA VAL T 489 -72.921 -82.974 62.434 1.00 90.09 C ATOM 10093 CA SER T 490 -75.112 -81.089 64.907 1.00 99.44 C ATOM 10094 CA LYS T 491 -73.595 -78.968 67.676 1.00104.17 C ATOM 10095 CA THR T 492 -76.221 -80.362 70.044 1.00106.12 C ATOM 10096 CA LYS T 493 -75.084 -83.896 70.874 1.00104.32 C ATOM 10097 CA THR T 494 -78.683 -84.739 71.778 1.00113.15 C ATOM 10098 CA ASP T 495 -79.454 -84.299 68.077 1.00106.86 C ATOM 10099 CA ASN T 496 -76.550 -86.440 66.875 1.00101.97 C ATOM 10100 CA ASN T 497 -76.662 -90.086 65.825 1.00103.06 C ATOM 10101 CA ASN T 498 -74.955 -92.549 68.176 1.00108.79 C ATOM 10102 CA SER T 499 -71.671 -94.445 67.662 1.00107.97 C ATOM 10103 CA ASN T 500 -68.211 -93.120 66.784 1.00110.58 C ATOM 10104 CA PHE T 501 -68.413 -92.341 63.065 1.00108.09 C ATOM 10105 CA THR T 502 -65.596 -89.801 63.368 1.00 95.14 C ATOM 10106 CA TRP T 503 -63.380 -92.082 61.281 1.00102.82 C ATOM 10107 CA THR T 504 -65.568 -94.813 59.791 1.00102.21 C ATOM 10108 CA GLY T 505 -68.018 -92.136 58.662 1.00 98.08 C ATOM 10109 CA ALA T 506 -65.807 -89.226 57.619 1.00108.53 C ATOM 10110 CA SER T 507 -64.840 -88.569 54.002 1.00 95.14 C ATOM 10111 CA LYS T 508 -61.257 -89.382 53.025 1.00 93.69 C ATOM 10112 CA TYR T 509 -59.047 -90.151 50.026 1.00 91.93 C ATOM 10113 CA ASN T 510 -56.899 -93.223 49.375 1.00 94.92 C ATOM 10114 CA LEU T 511 -53.247 -92.562 48.535 1.00 91.08 C ATOM 10115 CA ASN T 512 -50.985 -95.578 47.994 1.00 93.60 C ATOM 10116 CA GLY T 513 -52.776 -97.767 50.527 1.00 99.30 C ATOM 10117 CA ARG T 514 -52.705 -95.375 53.473 1.00 97.57 C ATOM 10118 CA GLU T 515 -55.825 -93.213 53.262 1.00 94.84 C ATOM 10119 CA SER T 516 -56.054 -89.767 54.859 1.00 93.02 C ATOM 10120 CA ILE T 517 -59.081 -87.820 56.090 1.00 98.43 C ATOM 10121 CA ILE T 518 -60.200 -84.725 54.195 1.00 85.48 C ATOM 10122 CA ASN T 519 -60.067 -81.439 56.100 1.00 88.88 C ATOM 10123 CA PRO T 520 -61.572 -78.327 54.517 1.00 92.06 C ATOM 10124 CA GLY T 521 -61.870 -79.835 51.048 1.00 77.18 C ATOM 10125 CA THR T 522 -63.883 -78.470 48.141 1.00 84.58 C ATOM 10126 CA ALA T 523 -64.989 -74.936 49.008 1.00 79.48 C ATOM 10127 CA MET T 524 -68.564 -75.716 50.049 1.00 87.91 C ATOM 10128 CA ALA T 525 -71.035 -73.857 52.267 1.00 89.72 C ATOM 10129 CA SER T 526 -71.183 -74.936 55.913 1.00 92.65 C ATOM 10130 CA HIS T 527 -74.903 -74.701 56.659 1.00 91.53 C ATOM 10131 CA LYS T 528 -78.020 -73.766 54.700 1.00 94.33 C ATOM 10132 CA ASP T 529 -80.910 -71.431 55.517 1.00107.34 C ATOM 10133 CA ASP T 530 -81.455 -70.961 59.255 1.00106.10 C ATOM 10134 CA LYS T 531 -79.954 -74.301 60.304 1.00 95.94 C ATOM 10135 CA ASP T 532 -76.829 -72.554 61.596 1.00 90.74 C ATOM 10136 CA LYS T 533 -76.341 -75.373 64.111 1.00 97.10 C ATOM 10137 CA PHE T 534 -74.985 -77.887 61.592 1.00 89.40 C ATOM 10138 CA PHE T 535 -71.465 -78.192 60.189 1.00 96.44 C ATOM 10139 CA PRO T 536 -69.346 -80.609 58.104 1.00 91.96 C ATOM 10140 CA MET T 537 -67.574 -83.318 60.107 1.00 87.22 C ATOM 10141 CA SER T 538 -64.289 -82.202 58.556 1.00 90.12 C ATOM 10142 CA GLY T 539 -65.073 -79.355 56.170 1.00 89.35 C ATOM 10143 CA VAL T 540 -64.554 -76.296 58.357 1.00 90.35 C ATOM 10144 CA MET T 541 -61.673 -74.468 60.026 1.00 96.59 C ATOM 10145 CA ILE T 542 -61.537 -74.960 63.795 1.00 93.08 C ATOM 10146 CA PHE T 543 -59.220 -72.845 65.946 1.00 92.08 C ATOM 10147 CA GLY T 544 -58.169 -73.391 69.556 1.00 87.54 C ATOM 10148 CA LYS T 545 -59.103 -71.217 72.519 1.00 93.43 C ATOM 10149 CA GLU T 546 -56.008 -70.264 74.525 1.00 92.21 C ATOM 10150 CA SER T 547 -56.770 -72.634 77.414 1.00 93.51 C ATOM 10151 CA ALA T 548 -58.151 -75.447 75.246 1.00 94.24 C ATOM 10152 CA GLY T 549 -56.670 -78.923 75.672 1.00 92.46 C ATOM 10153 CA ALA T 550 -54.955 -81.183 73.145 1.00 87.05 C ATOM 10154 CA SER T 551 -57.086 -84.340 73.060 1.00 97.16 C ATOM 10155 CA ASN T 552 -60.240 -83.904 75.147 1.00107.14 C ATOM 10156 CA THR T 553 -61.819 -80.443 74.913 1.00101.25 C ATOM 10157 CA ALA T 554 -65.504 -79.774 74.235 1.00 99.00 C ATOM 10158 CA LEU T 555 -67.364 -77.205 72.129 1.00 97.47 C ATOM 10159 CA ASP T 556 -66.929 -74.446 74.708 1.00105.50 C ATOM 10160 CA ASN T 557 -63.164 -74.665 74.181 1.00 98.09 C ATOM 10161 CA VAL T 558 -63.062 -74.416 70.386 1.00 94.78 C ATOM 10162 CA MET T 559 -64.054 -71.970 67.654 1.00 91.49 C ATOM 10163 CA ILE T 560 -65.670 -73.239 64.455 1.00 89.92 C ATOM 10164 CA THR T 561 -65.660 -71.032 61.366 1.00 88.89 C ATOM 10165 CA ASP T 562 -68.894 -70.557 59.418 1.00 85.14 C ATOM 10166 CA GLU T 563 -68.434 -70.486 55.642 1.00 87.14 C ATOM 10167 CA GLU T 564 -71.791 -68.906 54.799 1.00 91.31 C ATOM 10168 CA GLU T 565 -71.234 -66.068 52.318 1.00 94.75 C ATOM 10169 CA ILE T 566 -70.583 -68.784 49.728 1.00 88.70 C ATOM 10170 CA LYS T 567 -74.070 -70.290 49.501 1.00 92.99 C ATOM 10171 CA ALA T 568 -74.646 -68.080 46.455 1.00 83.76 C ATOM 10172 CA THR T 569 -72.124 -69.857 44.231 1.00 82.35 C ATOM 10173 CA ASN T 570 -70.977 -73.016 46.010 1.00 84.82 C ATOM 10174 CA PRO T 571 -73.137 -75.989 47.100 1.00 91.55 C ATOM 10175 CA VAL T 572 -73.667 -77.197 50.669 1.00 94.05 C ATOM 10176 CA ALA T 573 -70.989 -79.554 52.008 1.00 93.09 C ATOM 10177 CA THR T 574 -73.543 -81.847 53.660 1.00 89.45 C ATOM 10178 CA GLU T 575 -76.320 -82.039 51.061 1.00 94.14 C ATOM 10179 CA ARG T 576 -76.205 -83.392 47.509 1.00 98.04 C ATOM 10180 CA PHE T 577 -74.928 -81.598 44.413 1.00 94.56 C ATOM 10181 CA GLY T 578 -77.959 -82.531 42.332 1.00 95.57 C ATOM 10182 CA THR T 579 -79.734 -85.352 40.510 1.00 96.42 C ATOM 10183 CA VAL T 580 -78.866 -87.246 37.325 1.00 94.74 C ATOM 10184 CA ALA T 581 -80.716 -89.661 35.035 1.00 88.88 C ATOM 10185 CA VAL T 582 -79.595 -93.299 35.131 1.00 94.60 C ATOM 10186 CA ASN T 583 -81.644 -94.894 32.340 1.00 88.00 C ATOM 10187 CA LEU T 584 -84.076 -94.482 29.439 1.00104.47 C ATOM 10188 CA GLN T 585 -87.886 -94.535 29.382 1.00107.25 C ATOM 10189 CA SER T 586 -88.592 -96.816 26.416 1.00125.96 C ATOM 10190 CA SER T 587 -91.595 -98.566 27.981 1.00123.99 C ATOM 10191 CA SER T 588 -89.407 -98.739 31.094 1.00119.97 C ATOM 10192 CA THR T 589 -90.553 -97.373 34.453 1.00126.07 C ATOM 10193 CA ASP T 590 -88.702 -94.056 34.345 1.00111.91 C ATOM 10194 CA PRO T 591 -86.998 -92.065 35.577 1.00112.28 C ATOM 10195 CA ALA T 592 -83.866 -92.976 37.529 1.00106.70 C ATOM 10196 CA THR T 593 -82.822 -89.616 38.981 1.00 97.43 C ATOM 10197 CA GLY T 594 -79.923 -90.439 41.295 1.00 87.62 C ATOM 10198 CA ASP T 595 -78.323 -88.151 43.871 1.00 99.46 C ATOM 10199 CA VAL T 596 -74.851 -86.734 43.221 1.00 96.55 C ATOM 10200 CA HIS T 597 -72.369 -86.684 46.098 1.00 93.46 C ATOM 10201 CA VAL T 598 -69.258 -85.863 44.073 1.00 94.59 C ATOM 10202 CA MET T 599 -68.869 -83.647 41.006 1.00 95.24 C ATOM 10203 CA GLY T 600 -65.937 -81.478 39.936 1.00 93.51 C ATOM 10204 CA ALA T 601 -65.238 -79.735 36.627 1.00 88.10 C ATOM 10205 CA LEU T 602 -67.849 -79.226 33.901 1.00 90.05 C ATOM 10206 CA PRO T 603 -67.449 -76.219 31.557 1.00 80.72 C ATOM 10207 CA GLY T 604 -69.471 -73.339 32.986 1.00 73.90 C ATOM 10208 CA MET T 605 -68.809 -73.741 36.706 1.00 82.25 C ATOM 10209 CA VAL T 606 -68.419 -70.698 38.954 1.00 83.73 C ATOM 10210 CA TRP T 607 -67.404 -70.760 42.617 1.00 81.06 C ATOM 10211 CA GLN T 608 -65.898 -68.842 45.528 1.00 79.81 C ATOM 10212 CA ASP T 609 -62.885 -69.956 47.559 1.00 80.97 C ATOM 10213 CA ARG T 610 -62.427 -70.466 51.296 1.00 76.31 C ATOM 10214 CA ASP T 611 -62.262 -67.250 53.319 1.00 83.39 C ATOM 10215 CA VAL T 612 -59.157 -66.351 55.323 1.00 82.01 C ATOM 10216 CA TYR T 613 -59.160 -65.560 59.041 1.00 80.51 C ATOM 10217 CA LEU T 614 -57.278 -63.311 61.463 1.00 76.83 C ATOM 10218 CA GLN T 615 -55.576 -66.319 63.055 1.00 84.30 C ATOM 10219 CA GLY T 616 -55.703 -68.279 59.809 1.00 84.82 C ATOM 10220 CA PRO T 617 -52.907 -69.251 57.388 1.00 74.23 C ATOM 10221 CA ILE T 618 -51.532 -66.867 54.754 1.00 79.34 C ATOM 10222 CA TRP T 619 -49.621 -68.626 51.980 1.00 74.52 C ATOM 10223 CA ALA T 620 -48.661 -72.146 50.919 1.00 68.95 C ATOM 10224 CA LYS T 621 -46.092 -73.546 48.494 1.00 67.81 C ATOM 10225 CA ILE T 622 -47.779 -75.013 45.421 1.00 76.70 C ATOM 10226 CA PRO T 623 -46.334 -78.530 44.916 1.00 82.00 C ATOM 10227 CA HIS T 624 -44.074 -78.694 41.855 1.00 82.23 C ATOM 10228 CA THR T 625 -45.620 -81.293 39.552 1.00 90.41 C ATOM 10229 CA ASP T 626 -46.755 -81.728 35.950 1.00 78.98 C ATOM 10230 CA GLY T 627 -50.113 -80.111 36.630 1.00 85.99 C ATOM 10231 CA HIS T 628 -52.678 -78.829 39.104 1.00 84.01 C ATOM 10232 CA PHE T 629 -56.091 -77.161 39.273 1.00 84.40 C ATOM 10233 CA HIS T 630 -57.012 -73.771 40.749 1.00 72.85 C ATOM 10234 CA PRO T 631 -53.966 -74.077 43.064 1.00 71.84 C ATOM 10235 CA SER T 632 -55.811 -72.257 45.855 1.00 75.70 C ATOM 10236 CA PRO T 633 -54.629 -73.615 49.237 1.00 78.96 C ATOM 10237 CA LEU T 634 -57.596 -75.614 50.547 1.00 85.16 C ATOM 10238 CA MET T 635 -56.885 -74.256 54.025 1.00 71.77 C ATOM 10239 CA GLY T 636 -57.329 -70.808 52.506 1.00 80.13 C ATOM 10240 CA GLY T 637 -54.911 -68.024 51.626 1.00 74.30 C ATOM 10241 CA PHE T 638 -52.614 -67.728 48.617 1.00 76.55 C ATOM 10242 CA GLY T 639 -50.888 -70.356 46.491 1.00 71.72 C ATOM 10243 CA LEU T 640 -47.301 -69.416 45.702 1.00 76.08 C ATOM 10244 CA LYS T 641 -44.960 -71.262 43.346 1.00 80.14 C ATOM 10245 CA HIS T 642 -42.193 -69.348 45.094 1.00 82.26 C ATOM 10246 CA PRO T 643 -43.431 -68.476 48.616 1.00 80.67 C ATOM 10247 CA PRO T 644 -41.427 -66.735 51.373 1.00 78.01 C ATOM 10248 CA PRO T 645 -38.406 -69.050 51.798 1.00 77.44 C ATOM 10249 CA GLN T 646 -37.714 -70.906 55.038 1.00 80.42 C ATOM 10250 CA ILE T 647 -35.486 -69.047 57.485 1.00 75.76 C ATOM 10251 CA LEU T 648 -33.451 -71.536 59.520 1.00 75.17 C ATOM 10252 CA ILE T 649 -31.544 -70.708 62.705 1.00 74.51 C ATOM 10253 CA LYS T 650 -29.192 -72.759 64.890 1.00 77.39 C ATOM 10254 CA ASN T 651 -26.954 -72.312 67.932 1.00 77.38 C ATOM 10255 CA THR T 652 -23.304 -73.061 67.190 1.00 77.80 C ATOM 10256 CA PRO T 653 -22.080 -75.949 69.383 1.00 80.95 C ATOM 10257 CA VAL T 654 -19.332 -75.049 71.854 1.00 79.06 C ATOM 10258 CA PRO T 655 -17.362 -78.167 72.903 1.00 92.11 C ATOM 10259 CA ALA T 656 -16.435 -78.437 76.584 1.00 87.39 C ATOM 10260 CA ASN T 657 -12.912 -79.147 77.833 1.00 91.13 C ATOM 10261 CA PRO T 658 -11.367 -81.940 75.705 1.00 90.64 C ATOM 10262 CA PRO T 659 -8.959 -84.635 77.015 1.00 93.76 C ATOM 10263 CA ALA T 660 -5.166 -84.342 77.121 1.00 83.80 C ATOM 10264 CA GLU T 661 -4.557 -86.958 74.429 1.00 87.43 C ATOM 10265 CA PHE T 662 -6.132 -87.554 71.010 1.00 91.75 C ATOM 10266 CA SER T 663 -9.302 -89.609 70.541 1.00 89.47 C ATOM 10267 CA ALA T 664 -10.818 -90.103 67.084 1.00 90.36 C ATOM 10268 CA THR T 665 -14.142 -90.895 68.761 1.00 88.88 C ATOM 10269 CA LYS T 666 -17.116 -88.648 68.002 1.00 91.49 C ATOM 10270 CA PHE T 667 -17.021 -85.653 70.344 1.00 86.42 C ATOM 10271 CA ALA T 668 -19.994 -85.420 72.709 1.00 88.07 C ATOM 10272 CA SER T 669 -18.980 -83.071 75.530 1.00 89.48 C ATOM 10273 CA PHE T 670 -20.672 -79.763 74.704 1.00 88.43 C ATOM 10274 CA ILE T 671 -21.354 -76.655 76.781 1.00 87.11 C ATOM 10275 CA THR T 672 -25.110 -76.247 77.177 1.00 95.55 C ATOM 10276 CA GLN T 673 -26.299 -72.796 76.107 1.00 94.62 C ATOM 10277 CA TYR T 674 -29.206 -70.987 74.450 1.00 87.91 C ATOM 10278 CA SER T 675 -29.867 -67.709 72.641 1.00 83.96 C ATOM 10279 CA THR T 676 -32.446 -64.929 72.496 1.00 81.43 C ATOM 10280 CA GLY T 677 -33.120 -61.822 70.427 1.00 71.37 C ATOM 10281 CA GLN T 678 -35.656 -59.748 68.526 1.00 76.44 C ATOM 10282 CA VAL T 679 -36.966 -60.136 64.985 1.00 72.57 C ATOM 10283 CA SER T 680 -38.675 -57.689 62.640 1.00 78.45 C ATOM 10284 CA VAL T 681 -41.012 -58.460 59.743 1.00 74.63 C ATOM 10285 CA GLU T 682 -42.304 -55.835 57.321 1.00 79.41 C ATOM 10286 CA ILE T 683 -44.952 -56.627 54.716 1.00 85.49 C ATOM 10287 CA GLU T 684 -46.548 -54.332 52.150 1.00 86.26 C ATOM 10288 CA TRP T 685 -50.120 -55.288 51.281 1.00 74.52 C ATOM 10289 CA GLU T 686 -51.839 -54.073 48.122 1.00 75.80 C ATOM 10290 CA LEU T 687 -55.505 -53.263 48.708 1.00 82.13 C ATOM 10291 CA GLN T 688 -58.456 -53.064 46.334 1.00 79.16 C ATOM 10292 CA LYS T 689 -60.936 -50.311 47.197 1.00 84.63 C ATOM 10293 CA GLU T 690 -64.643 -51.044 46.734 1.00 89.71 C ATOM 10294 CA ASN T 691 -66.785 -49.415 44.052 1.00 87.67 C ATOM 10295 CA SER T 692 -70.448 -50.132 44.771 1.00 88.63 C ATOM 10296 CA LYS T 693 -73.471 -47.929 44.110 1.00 79.69 C ATOM 10297 CA ARG T 694 -75.375 -49.955 46.699 1.00 83.84 C ATOM 10298 CA TRP T 695 -77.880 -47.617 48.349 1.00 75.53 C ATOM 10299 CA ASN T 696 -78.647 -49.436 51.606 1.00 83.08 C ATOM 10300 CA PRO T 697 -76.005 -49.778 54.369 1.00 76.79 C ATOM 10301 CA GLU T 698 -73.540 -52.678 54.488 1.00 81.50 C ATOM 10302 CA VAL T 699 -72.845 -55.371 57.072 1.00 75.91 C ATOM 10303 CA GLN T 700 -69.846 -54.435 59.220 1.00 79.43 C ATOM 10304 CA TYR T 701 -67.923 -56.298 61.902 1.00 82.83 C ATOM 10305 CA THR T 702 -68.374 -54.424 65.169 1.00 84.76 C ATOM 10306 CA SER T 703 -67.898 -54.825 68.915 1.00 84.23 C ATOM 10307 CA ASN T 704 -70.817 -55.262 71.306 1.00 97.82 C ATOM 10308 CA TYR T 705 -71.367 -51.697 72.511 1.00 89.54 C ATOM 10309 CA ALA T 706 -73.183 -53.234 75.480 1.00 97.70 C ATOM 10310 CA LYS T 707 -71.683 -53.249 78.975 1.00 94.45 C ATOM 10311 CA SER T 708 -69.202 -56.065 79.636 1.00 91.22 C ATOM 10312 CA ALA T 709 -66.659 -57.179 82.241 1.00 94.57 C ATOM 10313 CA ASN T 710 -64.102 -58.179 79.604 1.00 96.64 C ATOM 10314 CA VAL T 711 -63.006 -56.182 76.561 1.00101.74 C ATOM 10315 CA ASP T 712 -62.625 -58.291 73.416 1.00 89.52 C ATOM 10316 CA PHE T 713 -59.056 -59.058 72.327 1.00 86.79 C ATOM 10317 CA THR T 714 -57.319 -57.862 75.490 1.00 86.36 C ATOM 10318 CA VAL T 715 -55.774 -59.321 78.643 1.00 92.76 C ATOM 10319 CA ASP T 716 -57.302 -60.628 81.864 1.00 93.03 C ATOM 10320 CA ASN T 717 -56.329 -59.823 85.450 1.00 95.34 C ATOM 10321 CA ASN T 718 -53.712 -62.576 85.220 1.00 95.22 C ATOM 10322 CA GLY T 719 -52.294 -61.008 82.066 1.00 96.65 C ATOM 10323 CA LEU T 720 -53.157 -63.264 79.144 1.00 87.65 C ATOM 10324 CA TYR T 721 -54.111 -62.296 75.592 1.00 86.39 C ATOM 10325 CA THR T 722 -57.216 -64.080 74.325 1.00 85.72 C ATOM 10326 CA GLU T 723 -58.900 -63.925 70.922 1.00 86.74 C ATOM 10327 CA PRO T 724 -62.705 -64.028 71.468 1.00 78.65 C ATOM 10328 CA ARG T 725 -63.501 -65.559 68.067 1.00 86.34 C ATOM 10329 CA PRO T 726 -62.237 -66.030 64.484 1.00 92.30 C ATOM 10330 CA ILE T 727 -62.980 -63.279 61.952 1.00 89.10 C ATOM 10331 CA GLY T 728 -63.703 -63.676 58.247 1.00 87.69 C ATOM 10332 CA THR T 729 -63.202 -60.992 55.601 1.00 80.18 C ATOM 10333 CA ARG T 730 -66.492 -61.066 53.707 1.00 87.05 C ATOM 10334 CA TYR T 731 -68.770 -58.254 54.889 1.00 84.09 C ATOM 10335 CA LEU T 732 -69.007 -55.825 51.967 1.00 81.08 C ATOM 10336 CA THR T 733 -71.210 -56.678 48.990 1.00 85.45 C ATOM 10337 CA ARG T 734 -70.884 -56.803 45.204 1.00 80.45 C ATOM 10338 CA PRO T 735 -73.259 -57.759 42.367 1.00 75.88 C ATOM 10339 CA LEU T 736 -72.590 -61.249 40.998 1.00 83.58 C END python-csb-1.2.3+dfsg.orig/csb/test/data/test.hhm0000666000000000000000000000075312266476574020327 0ustar rootrootHHsearch 1.5 NAME name FAM fam LENG 2 match states, 2 columns in multiple alignment NEFF 10 PCT False SEQ # NULL 5346 8263 5863 HMM A C E M->M M->I M->D I->M I->I D->M D->D Neff Neff_I Neff_D 321 3321 3321 * * * * * * * A 1 0 1000 1584 1 321 3321 3321 1000 1000 1000 1000 * * * C 2 0 1000 1584 2 152 3321 * 1000 1000 0 * * * * //python-csb-1.2.3+dfsg.orig/csb/test/data/d1nz0a_.pdb0000666000000000000000000022167012266476572020576 0ustar rootrootHEADER SCOP domain d1nz0a_ Wed Jun 24 09:36:51 CEST 2009 AUTHOR J. Soeding johannes@soeding.com REMARK This file was generated by makepdbfile.pl. Its residue numbers refer REMARK to the following SEQRES sequence, for which makepdbfile.pl was called: REMARK >d1nz0a_ d.14.1.2 (A:) RNase P protein {Thermotoga maritima [TaxId: 23 REMARK ERLRLRRDFLLIFKEGKSLQNEYFVVLFRKNGMDYSRLGIVVKRKFGKATRRNKLKRWVR REMARK EIFRRNKGVIPKGFDIVVIPRKKLSEEFERVDFWTVREKLLNLLKRIEG ATOM 1 N GLU A 1 0.545 -10.691 42.942 1.00 48.47 N ATOM 2 CA GLU A 1 1.586 -9.688 42.680 1.00 42.87 C ATOM 3 C GLU A 1 2.598 -9.595 43.797 1.00 47.18 C ATOM 4 O GLU A 1 3.361 -8.610 43.880 1.00 49.87 O ATOM 5 CB GLU A 1 0.982 -8.286 42.510 1.00 42.47 C ATOM 6 N ARG A 2 2.762 -10.599 44.666 1.00 47.31 N ATOM 7 CA ARG A 2 3.996 -10.515 45.483 1.00 44.93 C ATOM 8 C ARG A 2 5.221 -10.695 44.596 1.00 40.80 C ATOM 9 O ARG A 2 5.948 -11.695 44.626 1.00 42.36 O ATOM 10 N LEU A 3 5.572 -9.728 43.769 1.00 36.91 N ATOM 11 CA LEU A 3 6.843 -9.757 43.056 1.00 32.89 C ATOM 12 C LEU A 3 7.931 -9.303 44.023 1.00 30.93 C ATOM 13 O LEU A 3 7.820 -8.210 44.612 1.00 30.49 O ATOM 14 CB LEU A 3 6.745 -8.802 41.865 1.00 31.19 C ATOM 15 CG LEU A 3 7.793 -8.941 40.784 1.00 26.82 C ATOM 16 CD1 LEU A 3 7.840 -10.332 40.190 1.00 22.62 C ATOM 17 CD2 LEU A 3 7.695 -7.887 39.711 1.00 30.23 C ATOM 18 N ARG A 4 8.957 -10.116 44.208 1.00 25.24 N ATOM 19 CA ARG A 4 10.084 -9.717 45.100 1.00 27.42 C ATOM 20 C ARG A 4 11.185 -9.057 44.274 1.00 25.01 C ATOM 21 O ARG A 4 12.036 -9.651 43.605 1.00 22.04 O ATOM 22 CB ARG A 4 10.578 -10.976 45.795 1.00 30.30 C ATOM 23 CG ARG A 4 9.739 -11.550 46.907 1.00 32.26 C ATOM 24 N LEU A 5 11.164 -7.731 44.328 1.00 22.55 N ATOM 25 CA LEU A 5 12.033 -6.933 43.511 1.00 21.22 C ATOM 26 C LEU A 5 13.518 -7.012 43.754 1.00 20.16 C ATOM 27 O LEU A 5 14.318 -6.848 42.829 1.00 18.91 O ATOM 28 CB LEU A 5 11.589 -5.463 43.509 1.00 21.82 C ATOM 29 CG LEU A 5 10.335 -5.159 42.699 1.00 23.24 C ATOM 30 CD1 LEU A 5 9.881 -3.735 42.947 1.00 25.09 C ATOM 31 CD2 LEU A 5 10.545 -5.392 41.215 1.00 25.92 C ATOM 32 N ARG A 6 13.902 -7.100 45.007 1.00 19.57 N ATOM 33 CA ARG A 6 15.336 -7.144 45.298 1.00 23.36 C ATOM 34 C ARG A 6 16.051 -8.231 44.515 1.00 24.58 C ATOM 35 O ARG A 6 17.203 -8.071 44.088 1.00 27.44 O ATOM 36 CB ARG A 6 15.550 -7.280 46.799 1.00 26.87 C ATOM 37 CG ARG A 6 16.976 -7.711 47.097 1.00 33.80 C ATOM 38 CD ARG A 6 17.194 -7.660 48.602 1.00 37.79 C ATOM 39 NE ARG A 6 18.466 -7.033 48.912 1.00 40.12 N ATOM 40 CZ ARG A 6 18.849 -6.677 50.122 1.00 42.89 C ATOM 41 NH1 ARG A 6 18.102 -6.857 51.201 1.00 46.84 N ATOM 42 NH2 ARG A 6 20.045 -6.117 50.203 1.00 49.53 N ATOM 43 N ARG A 7 15.414 -9.374 44.301 1.00 28.39 N ATOM 44 CA ARG A 7 16.025 -10.414 43.490 1.00 29.89 C ATOM 45 C ARG A 7 15.643 -10.327 42.028 1.00 27.57 C ATOM 46 O ARG A 7 16.525 -10.677 41.235 1.00 36.48 O ATOM 47 CB ARG A 7 15.674 -11.830 43.948 1.00 32.34 C ATOM 48 CG ARG A 7 14.558 -11.817 44.988 1.00 38.08 C ATOM 49 N ASP A 8 14.362 -10.011 41.763 1.00 19.71 N ATOM 50 CA ASP A 8 13.923 -10.145 40.395 1.00 18.98 C ATOM 51 C ASP A 8 14.063 -8.908 39.532 1.00 16.07 C ATOM 52 O ASP A 8 14.114 -9.094 38.306 1.00 18.11 O ATOM 53 CB ASP A 8 12.537 -10.717 40.276 1.00 19.35 C ATOM 54 CG ASP A 8 12.316 -12.107 40.843 1.00 22.93 C ATOM 55 OD1 ASP A 8 13.316 -12.739 41.265 1.00 27.40 O ATOM 56 OD2 ASP A 8 11.152 -12.496 40.967 1.00 33.94 O ATOM 57 N PHE A 9 14.289 -7.754 40.095 1.00 16.48 N ATOM 58 CA PHE A 9 14.440 -6.585 39.239 1.00 14.10 C ATOM 59 C PHE A 9 15.608 -6.713 38.297 1.00 13.47 C ATOM 60 O PHE A 9 15.401 -6.466 37.119 1.00 14.36 O ATOM 61 CB PHE A 9 14.481 -5.355 40.120 1.00 13.59 C ATOM 62 CG PHE A 9 14.709 -4.054 39.360 1.00 13.31 C ATOM 63 CD1 PHE A 9 13.873 -3.608 38.381 1.00 18.15 C ATOM 64 CD2 PHE A 9 15.716 -3.216 39.740 1.00 17.44 C ATOM 65 CE1 PHE A 9 14.053 -2.408 37.758 1.00 17.38 C ATOM 66 CE2 PHE A 9 15.892 -2.010 39.108 1.00 18.81 C ATOM 67 CZ PHE A 9 15.058 -1.554 38.099 1.00 14.54 C ATOM 68 N LEU A 10 16.759 -7.151 38.744 1.00 15.74 N ATOM 69 CA LEU A 10 17.952 -7.349 37.914 1.00 13.81 C ATOM 70 C LEU A 10 17.647 -8.295 36.760 1.00 13.47 C ATOM 71 O LEU A 10 17.906 -8.045 35.585 1.00 12.48 O ATOM 72 CB LEU A 10 19.117 -7.850 38.770 1.00 15.61 C ATOM 73 CG LEU A 10 20.347 -8.136 37.851 1.00 16.37 C ATOM 74 CD1 LEU A 10 20.725 -6.934 37.026 1.00 19.55 C ATOM 75 CD2 LEU A 10 21.512 -8.573 38.733 1.00 24.68 C ATOM 76 N LEU A 11 17.013 -9.431 37.055 1.00 12.09 N ATOM 77 CA LEU A 11 16.656 -10.409 36.056 1.00 13.05 C ATOM 78 C LEU A 11 15.659 -9.940 35.034 1.00 11.79 C ATOM 79 O LEU A 11 15.870 -10.126 33.819 1.00 12.87 O ATOM 80 CB LEU A 11 16.107 -11.641 36.739 1.00 17.47 C ATOM 81 CG LEU A 11 17.150 -12.310 37.656 1.00 22.15 C ATOM 82 CD1 LEU A 11 16.471 -13.426 38.434 1.00 28.89 C ATOM 83 CD2 LEU A 11 18.402 -12.751 36.943 1.00 29.43 C ATOM 84 N ILE A 12 14.640 -9.227 35.467 1.00 12.40 N ATOM 85 CA ILE A 12 13.725 -8.608 34.517 1.00 13.21 C ATOM 86 C ILE A 12 14.354 -7.557 33.619 1.00 13.72 C ATOM 87 O ILE A 12 14.078 -7.539 32.402 1.00 14.03 O ATOM 88 CB ILE A 12 12.467 -8.065 35.229 1.00 14.65 C ATOM 89 CG1 ILE A 12 11.777 -9.192 35.971 1.00 16.17 C ATOM 90 CG2 ILE A 12 11.516 -7.370 34.271 1.00 17.62 C ATOM 91 CD1 ILE A 12 10.719 -8.745 36.949 1.00 17.78 C ATOM 92 N PHE A 13 15.208 -6.717 34.231 1.00 12.43 N ATOM 93 CA PHE A 13 15.909 -5.708 33.493 1.00 12.75 C ATOM 94 C PHE A 13 16.825 -6.305 32.428 1.00 12.16 C ATOM 95 O PHE A 13 16.900 -5.788 31.321 1.00 13.09 O ATOM 96 CB PHE A 13 16.821 -4.967 34.508 1.00 12.46 C ATOM 97 CG PHE A 13 17.530 -3.771 33.968 1.00 13.54 C ATOM 98 CD1 PHE A 13 18.802 -3.869 33.431 1.00 14.96 C ATOM 99 CD2 PHE A 13 17.007 -2.492 34.024 1.00 17.16 C ATOM 100 CE1 PHE A 13 19.487 -2.784 32.943 1.00 16.27 C ATOM 101 CE2 PHE A 13 17.631 -1.391 33.537 1.00 17.77 C ATOM 102 CZ PHE A 13 18.901 -1.543 33.001 1.00 17.52 C ATOM 103 N LYS A 14 17.509 -7.396 32.765 1.00 12.05 N ATOM 104 CA LYS A 14 18.453 -8.001 31.867 1.00 13.99 C ATOM 105 C LYS A 14 17.855 -8.896 30.793 1.00 13.83 C ATOM 106 O LYS A 14 18.340 -8.972 29.675 1.00 17.30 O ATOM 107 CB LYS A 14 19.436 -8.866 32.671 1.00 16.25 C ATOM 108 CG LYS A 14 20.477 -8.065 33.387 1.00 20.38 C ATOM 109 CD LYS A 14 21.481 -9.000 34.074 1.00 19.66 C ATOM 110 CE LYS A 14 22.311 -9.872 33.168 1.00 20.15 C ATOM 111 NZ LYS A 14 23.345 -10.598 33.952 1.00 26.16 N ATOM 112 N GLU A 15 16.819 -9.640 31.131 1.00 14.22 N ATOM 113 CA GLU A 15 16.246 -10.679 30.307 1.00 16.64 C ATOM 114 C GLU A 15 14.883 -10.361 29.725 1.00 16.06 C ATOM 115 O GLU A 15 14.448 -11.136 28.845 1.00 19.06 O ATOM 116 CB AGLU A 15 16.042 -11.959 31.151 0.65 18.73 C ATOM 118 CG AGLU A 15 17.318 -12.440 31.792 0.65 20.91 C ATOM 120 CD AGLU A 15 17.219 -13.750 32.521 0.65 24.69 C ATOM 122 OE1AGLU A 15 16.314 -14.554 32.213 0.65 31.18 O ATOM 124 OE2AGLU A 15 18.080 -13.969 33.407 0.65 29.32 O ATOM 126 N GLY A 16 14.262 -9.346 30.262 1.00 15.57 N ATOM 127 CA GLY A 16 12.880 -9.031 29.890 1.00 15.25 C ATOM 128 C GLY A 16 12.870 -8.169 28.651 1.00 14.06 C ATOM 129 O GLY A 16 13.895 -7.893 28.047 1.00 18.19 O ATOM 130 N LYS A 17 11.680 -7.680 28.391 1.00 13.95 N ATOM 131 CA LYS A 17 11.453 -6.662 27.400 1.00 13.73 C ATOM 132 C LYS A 17 11.035 -5.390 28.102 1.00 14.43 C ATOM 133 O LYS A 17 10.812 -5.292 29.291 1.00 15.41 O ATOM 134 CB ALYS A 17 10.402 -7.045 26.321 0.65 17.69 C ATOM 136 CG ALYS A 17 10.900 -8.190 25.463 0.65 19.23 C ATOM 138 CD ALYS A 17 9.827 -8.992 24.790 0.65 20.22 C ATOM 140 CE ALYS A 17 8.838 -8.251 23.924 0.65 21.79 C ATOM 142 N SER A 18 10.911 -4.342 27.299 1.00 13.54 N ATOM 143 CA SER A 18 10.510 -3.036 27.813 1.00 13.16 C ATOM 144 C SER A 18 9.636 -2.291 26.799 1.00 14.35 C ATOM 145 O SER A 18 9.840 -2.391 25.594 1.00 14.26 O ATOM 146 CB SER A 18 11.781 -2.155 27.923 1.00 16.01 C ATOM 147 OG SER A 18 11.625 -0.876 28.482 1.00 21.74 O ATOM 148 N LEU A 19 8.724 -1.482 27.332 1.00 11.18 N ATOM 149 CA LEU A 19 7.977 -0.470 26.618 1.00 11.25 C ATOM 150 C LEU A 19 7.945 0.850 27.386 1.00 12.79 C ATOM 151 O LEU A 19 8.082 0.790 28.573 1.00 13.37 O ATOM 152 CB LEU A 19 6.517 -0.913 26.397 1.00 14.76 C ATOM 153 CG LEU A 19 6.307 -2.219 25.596 1.00 15.87 C ATOM 154 CD1 LEU A 19 4.869 -2.678 25.782 1.00 21.32 C ATOM 155 CD2 LEU A 19 6.567 -1.921 24.126 1.00 24.05 C ATOM 156 N GLN A 20 7.824 1.967 26.711 1.00 12.28 N ATOM 157 CA GLN A 20 7.773 3.216 27.396 1.00 12.84 C ATOM 158 C GLN A 20 6.958 4.271 26.658 1.00 12.47 C ATOM 159 O GLN A 20 6.773 4.148 25.444 1.00 14.02 O ATOM 160 CB GLN A 20 9.185 3.739 27.697 1.00 14.97 C ATOM 161 CG GLN A 20 9.978 4.037 26.440 1.00 17.19 C ATOM 162 CD GLN A 20 11.441 4.263 26.811 1.00 21.10 C ATOM 163 OE1 GLN A 20 12.145 3.406 27.309 1.00 20.86 O ATOM 164 NE2 GLN A 20 11.836 5.524 26.506 1.00 24.11 N ATOM 165 N ASN A 21 6.529 5.242 27.408 1.00 12.80 N ATOM 166 CA ASN A 21 5.956 6.448 26.876 1.00 13.67 C ATOM 167 C ASN A 21 6.547 7.575 27.689 1.00 15.58 C ATOM 168 O ASN A 21 7.548 7.410 28.394 1.00 15.53 O ATOM 169 CB ASN A 21 4.444 6.367 26.829 1.00 15.25 C ATOM 170 CG ASN A 21 3.770 6.154 28.153 1.00 14.41 C ATOM 171 OD1 ASN A 21 4.294 6.527 29.194 1.00 13.14 O ATOM 172 ND2 ASN A 21 2.603 5.489 28.135 1.00 13.28 N ATOM 173 N GLU A 22 5.942 8.754 27.515 1.00 17.04 N ATOM 174 CA GLU A 22 6.508 9.901 28.194 1.00 18.58 C ATOM 175 C GLU A 22 6.454 9.790 29.692 1.00 14.81 C ATOM 176 O GLU A 22 7.281 10.457 30.318 1.00 18.27 O ATOM 177 CB AGLU A 22 5.811 11.175 27.700 0.65 21.18 C ATOM 179 CG AGLU A 22 4.345 11.198 28.096 0.65 23.01 C ATOM 181 CD AGLU A 22 3.467 10.732 26.939 0.65 24.48 C ATOM 183 OE1AGLU A 22 2.524 11.509 26.653 0.65 31.86 O ATOM 185 OE2AGLU A 22 3.662 9.674 26.341 0.65 25.35 O ATOM 187 N TYR A 23 5.556 9.026 30.312 1.00 14.05 N ATOM 188 CA TYR A 23 5.445 8.967 31.757 1.00 15.28 C ATOM 189 C TYR A 23 6.028 7.715 32.413 1.00 12.36 C ATOM 190 O TYR A 23 6.341 7.825 33.614 1.00 13.29 O ATOM 191 CB ATYR A 23 3.984 9.150 32.170 0.65 15.88 C ATOM 193 CG ATYR A 23 3.380 10.483 31.818 0.65 16.59 C ATOM 195 CD1ATYR A 23 4.053 11.673 32.131 0.65 17.62 C ATOM 197 CD2ATYR A 23 2.181 10.618 31.161 0.65 19.07 C ATOM 199 CE1ATYR A 23 3.512 12.913 31.823 0.65 18.62 C ATOM 201 CE2ATYR A 23 1.628 11.844 30.827 0.65 19.78 C ATOM 203 CZ ATYR A 23 2.323 12.978 31.165 0.65 19.20 C ATOM 205 OH ATYR A 23 1.715 14.172 30.799 0.65 23.14 O ATOM 207 N PHE A 24 6.042 6.587 31.712 1.00 13.24 N ATOM 208 CA PHE A 24 6.469 5.349 32.371 1.00 12.12 C ATOM 209 C PHE A 24 7.376 4.548 31.498 1.00 11.95 C ATOM 210 O PHE A 24 7.239 4.558 30.254 1.00 12.61 O ATOM 211 CB PHE A 24 5.238 4.468 32.631 1.00 12.84 C ATOM 212 CG PHE A 24 4.287 5.002 33.655 1.00 12.29 C ATOM 213 CD1 PHE A 24 4.594 4.914 34.986 1.00 11.77 C ATOM 214 CD2 PHE A 24 3.053 5.530 33.349 1.00 11.55 C ATOM 215 CE1 PHE A 24 3.732 5.293 35.988 1.00 12.10 C ATOM 216 CE2 PHE A 24 2.190 5.959 34.319 1.00 13.58 C ATOM 217 CZ PHE A 24 2.520 5.851 35.645 1.00 14.30 C ATOM 218 N VAL A 25 8.268 3.774 32.147 1.00 11.50 N ATOM 219 CA VAL A 25 8.942 2.603 31.555 1.00 11.74 C ATOM 220 C VAL A 25 8.280 1.404 32.183 1.00 11.62 C ATOM 221 O VAL A 25 8.113 1.400 33.397 1.00 12.48 O ATOM 222 CB VAL A 25 10.453 2.634 31.786 1.00 12.42 C ATOM 223 CG1 VAL A 25 11.101 1.284 31.423 1.00 16.45 C ATOM 224 CG2 VAL A 25 11.027 3.841 31.063 1.00 16.49 C ATOM 225 N VAL A 26 7.941 0.409 31.375 1.00 11.22 N ATOM 226 CA VAL A 26 7.417 -0.855 31.896 1.00 11.79 C ATOM 227 C VAL A 26 8.368 -1.950 31.394 1.00 11.05 C ATOM 228 O VAL A 26 8.541 -2.159 30.216 1.00 13.74 O ATOM 229 CB VAL A 26 5.976 -1.073 31.406 1.00 13.14 C ATOM 230 CG1 VAL A 26 5.517 -2.498 31.705 1.00 14.87 C ATOM 231 CG2 VAL A 26 5.079 -0.027 32.050 1.00 12.12 C ATOM 232 N LEU A 27 8.865 -2.675 32.390 1.00 9.09 N ATOM 233 CA LEU A 27 9.692 -3.829 32.075 1.00 11.37 C ATOM 234 C LEU A 27 8.960 -5.150 32.377 1.00 11.12 C ATOM 235 O LEU A 27 8.149 -5.143 33.268 1.00 12.21 O ATOM 236 CB LEU A 27 10.965 -3.921 32.965 1.00 12.40 C ATOM 237 CG LEU A 27 11.712 -2.620 33.064 1.00 15.68 C ATOM 238 CD1 LEU A 27 12.978 -2.735 33.928 1.00 20.91 C ATOM 239 CD2 LEU A 27 12.120 -2.078 31.690 1.00 17.19 C ATOM 240 N PHE A 28 9.125 -6.184 31.528 1.00 11.64 N ATOM 241 CA PHE A 28 8.301 -7.389 31.725 1.00 11.74 C ATOM 242 C PHE A 28 9.038 -8.639 31.235 1.00 10.84 C ATOM 243 O PHE A 28 9.807 -8.583 30.311 1.00 12.94 O ATOM 244 CB PHE A 28 6.913 -7.268 31.095 1.00 12.39 C ATOM 245 CG PHE A 28 6.927 -6.827 29.640 1.00 15.83 C ATOM 246 CD1 PHE A 28 7.131 -5.479 29.317 1.00 16.76 C ATOM 247 CD2 PHE A 28 6.810 -7.774 28.633 1.00 17.47 C ATOM 248 CE1 PHE A 28 7.053 -5.036 28.025 1.00 19.17 C ATOM 249 CE2 PHE A 28 6.814 -7.329 27.322 1.00 19.70 C ATOM 250 CZ PHE A 28 7.003 -6.000 27.049 1.00 19.79 C ATOM 251 N ARG A 29 8.664 -9.716 31.955 1.00 11.36 N ATOM 252 CA ARG A 29 9.193 -11.030 31.527 1.00 13.78 C ATOM 253 C ARG A 29 8.123 -12.060 31.842 1.00 12.20 C ATOM 254 O ARG A 29 7.368 -11.979 32.787 1.00 13.26 O ATOM 255 CB ARG A 29 10.478 -11.248 32.293 1.00 20.85 C ATOM 256 CG ARG A 29 10.833 -12.622 32.700 1.00 29.56 C ATOM 257 CD ARG A 29 12.193 -12.540 33.379 1.00 29.38 C ATOM 258 NE ARG A 29 12.133 -12.879 34.790 1.00 28.15 N ATOM 259 CZ ARG A 29 12.990 -13.639 35.489 1.00 26.11 C ATOM 260 NH1 ARG A 29 14.063 -14.165 34.955 1.00 26.03 N ATOM 261 NH2 ARG A 29 12.818 -13.809 36.797 1.00 28.97 N ATOM 262 N LYS A 30 8.100 -13.081 30.998 1.00 12.87 N ATOM 263 CA LYS A 30 7.206 -14.213 31.294 1.00 13.39 C ATOM 264 C LYS A 30 7.551 -14.863 32.616 1.00 13.49 C ATOM 265 O LYS A 30 8.730 -15.044 32.912 1.00 12.89 O ATOM 266 CB LYS A 30 7.420 -15.302 30.189 1.00 17.26 C ATOM 267 CG LYS A 30 6.742 -14.930 28.898 1.00 19.81 C ATOM 268 CD LYS A 30 7.011 -16.092 27.942 1.00 27.38 C ATOM 269 CE LYS A 30 6.535 -15.716 26.547 1.00 30.79 C ATOM 270 NZ LYS A 30 7.160 -16.679 25.584 1.00 34.01 N ATOM 271 N ASN A 31 6.560 -15.179 33.422 1.00 11.84 N ATOM 272 CA ASN A 31 6.756 -15.802 34.726 1.00 13.10 C ATOM 273 C ASN A 31 6.337 -17.258 34.832 1.00 13.56 C ATOM 274 O ASN A 31 6.529 -17.831 35.913 1.00 17.37 O ATOM 275 CB ASN A 31 6.079 -14.921 35.803 1.00 14.35 C ATOM 276 CG ASN A 31 4.573 -14.844 35.755 1.00 12.26 C ATOM 277 OD1 ASN A 31 3.953 -15.689 35.114 1.00 12.89 O ATOM 278 ND2 ASN A 31 3.960 -13.918 36.452 1.00 13.75 N ATOM 279 N GLY A 32 5.759 -17.778 33.783 1.00 13.24 N ATOM 280 CA GLY A 32 5.351 -19.185 33.811 1.00 15.81 C ATOM 281 C GLY A 32 4.159 -19.490 34.678 1.00 17.52 C ATOM 282 O GLY A 32 3.912 -20.674 34.947 1.00 23.76 O ATOM 283 N MET A 33 3.408 -18.478 35.095 1.00 16.58 N ATOM 284 CA MET A 33 2.194 -18.569 35.923 1.00 14.97 C ATOM 285 C MET A 33 1.015 -18.154 35.116 1.00 14.36 C ATOM 286 O MET A 33 1.169 -17.681 34.005 1.00 16.07 O ATOM 295 N ASP A 34 -0.135 -18.390 35.709 1.00 14.64 N ATOM 296 CA ASP A 34 -1.392 -18.094 35.017 1.00 16.74 C ATOM 297 C ASP A 34 -1.928 -16.718 35.467 1.00 15.10 C ATOM 298 O ASP A 34 -3.095 -16.401 35.259 1.00 21.01 O ATOM 299 CB ASP A 34 -2.455 -19.140 35.242 1.00 20.71 C ATOM 300 CG ASP A 34 -2.159 -20.433 34.499 1.00 24.80 C ATOM 301 OD1 ASP A 34 -1.502 -20.439 33.436 1.00 31.07 O ATOM 302 OD2 ASP A 34 -2.531 -21.493 34.998 1.00 29.25 O ATOM 303 N TYR A 35 -1.114 -15.903 36.129 1.00 14.38 N ATOM 304 CA TYR A 35 -1.434 -14.556 36.529 1.00 13.40 C ATOM 305 C TYR A 35 -0.148 -13.722 36.443 1.00 12.62 C ATOM 306 O TYR A 35 0.926 -14.256 36.371 1.00 14.84 O ATOM 307 CB TYR A 35 -1.992 -14.556 37.939 1.00 16.38 C ATOM 308 CG TYR A 35 -1.120 -15.154 39.012 1.00 16.19 C ATOM 309 CD1 TYR A 35 -1.200 -16.485 39.364 1.00 18.21 C ATOM 310 CD2 TYR A 35 -0.210 -14.374 39.718 1.00 19.19 C ATOM 311 CE1 TYR A 35 -0.423 -17.024 40.355 1.00 20.02 C ATOM 312 CE2 TYR A 35 0.599 -14.902 40.686 1.00 19.93 C ATOM 313 CZ TYR A 35 0.518 -16.249 40.985 1.00 21.86 C ATOM 314 OH TYR A 35 1.282 -16.753 42.003 1.00 27.68 O ATOM 315 N SER A 36 -0.390 -12.429 36.319 1.00 12.22 N ATOM 316 CA SER A 36 0.712 -11.456 36.307 1.00 11.65 C ATOM 317 C SER A 36 0.971 -10.881 37.688 1.00 11.87 C ATOM 318 O SER A 36 0.082 -10.856 38.552 1.00 13.98 O ATOM 319 CB SER A 36 0.470 -10.378 35.253 1.00 10.81 C ATOM 320 OG SER A 36 0.506 -10.977 33.967 1.00 12.20 O ATOM 321 N ARG A 37 2.191 -10.399 37.894 1.00 12.48 N ATOM 322 CA ARG A 37 2.601 -9.828 39.187 1.00 11.59 C ATOM 323 C ARG A 37 3.219 -8.462 38.881 1.00 13.02 C ATOM 324 O ARG A 37 3.881 -8.279 37.849 1.00 14.09 O ATOM 325 CB ARG A 37 3.664 -10.705 39.847 1.00 12.86 C ATOM 326 CG ARG A 37 3.180 -12.095 40.179 1.00 15.54 C ATOM 327 CD ARG A 37 4.069 -12.929 41.081 1.00 17.04 C ATOM 328 NE ARG A 37 5.320 -13.204 40.403 1.00 16.82 N ATOM 329 CZ ARG A 37 6.304 -13.969 40.877 1.00 20.69 C ATOM 330 NH1 ARG A 37 6.147 -14.516 42.077 1.00 24.88 N ATOM 331 NH2 ARG A 37 7.388 -14.226 40.193 1.00 22.23 N ATOM 332 N LEU A 38 2.923 -7.479 39.693 1.00 14.11 N ATOM 333 CA LEU A 38 3.371 -6.142 39.602 1.00 14.42 C ATOM 334 C LEU A 38 4.358 -5.732 40.697 1.00 13.78 C ATOM 335 O LEU A 38 4.189 -6.007 41.887 1.00 19.36 O ATOM 336 CB LEU A 38 2.141 -5.236 39.862 1.00 15.79 C ATOM 337 CG LEU A 38 2.445 -3.733 39.925 1.00 15.54 C ATOM 338 CD1 LEU A 38 2.828 -3.287 38.525 1.00 20.07 C ATOM 339 CD2 LEU A 38 1.178 -3.007 40.439 1.00 24.51 C ATOM 340 N GLY A 39 5.381 -5.029 40.252 1.00 11.66 N ATOM 341 CA GLY A 39 6.250 -4.324 41.148 1.00 12.15 C ATOM 342 C GLY A 39 6.457 -2.883 40.693 1.00 11.48 C ATOM 343 O GLY A 39 6.271 -2.608 39.495 1.00 12.97 O ATOM 344 N ILE A 40 6.742 -1.982 41.575 1.00 11.38 N ATOM 345 CA ILE A 40 6.860 -0.578 41.268 1.00 11.46 C ATOM 346 C ILE A 40 8.229 -0.069 41.769 1.00 12.17 C ATOM 347 O ILE A 40 8.517 -0.374 42.938 1.00 14.89 O ATOM 348 CB ILE A 40 5.738 0.317 41.856 1.00 15.13 C ATOM 349 CG1 ILE A 40 4.411 -0.358 41.615 1.00 16.62 C ATOM 350 CG2 ILE A 40 5.789 1.744 41.325 1.00 16.52 C ATOM 351 CD1 ILE A 40 3.235 0.160 42.379 1.00 16.84 C ATOM 352 N VAL A 41 9.014 0.542 40.910 1.00 11.46 N ATOM 353 CA VAL A 41 10.289 1.061 41.319 1.00 10.79 C ATOM 354 C VAL A 41 10.288 2.561 41.220 1.00 11.11 C ATOM 355 O VAL A 41 10.226 3.084 40.099 1.00 12.56 O ATOM 356 CB VAL A 41 11.426 0.397 40.545 1.00 12.72 C ATOM 357 CG1 VAL A 41 12.737 1.032 41.003 1.00 13.84 C ATOM 358 CG2 VAL A 41 11.459 -1.111 40.779 1.00 12.69 C ATOM 359 N VAL A 42 10.212 3.247 42.326 1.00 11.78 N ATOM 360 CA VAL A 42 10.152 4.711 42.378 1.00 12.08 C ATOM 361 C VAL A 42 11.472 5.191 42.891 1.00 11.48 C ATOM 362 O VAL A 42 11.902 4.864 43.987 1.00 13.35 O ATOM 363 CB VAL A 42 8.988 5.179 43.245 1.00 13.66 C ATOM 364 CG1 VAL A 42 8.975 6.702 43.279 1.00 13.93 C ATOM 365 CG2 VAL A 42 7.675 4.552 42.896 1.00 13.14 C ATOM 366 N LYS A 43 12.183 5.988 42.092 1.00 11.72 N ATOM 367 CA LYS A 43 13.485 6.534 42.504 1.00 10.54 C ATOM 368 C LYS A 43 13.264 7.413 43.739 1.00 12.76 C ATOM 369 O LYS A 43 12.233 8.087 43.934 1.00 12.83 O ATOM 370 CB LYS A 43 14.197 7.244 41.389 1.00 12.88 C ATOM 371 CG LYS A 43 14.638 6.401 40.206 1.00 13.95 C ATOM 372 CD LYS A 43 15.260 7.155 39.101 1.00 16.69 C ATOM 373 CE LYS A 43 15.526 6.267 37.926 1.00 18.99 C ATOM 374 NZ LYS A 43 16.009 7.097 36.777 1.00 26.93 N ATOM 375 N ARG A 44 14.226 7.420 44.663 1.00 10.98 N ATOM 376 CA ARG A 44 14.169 8.245 45.857 1.00 12.15 C ATOM 377 C ARG A 44 13.893 9.697 45.467 1.00 12.89 C ATOM 378 O ARG A 44 13.116 10.343 46.164 1.00 13.31 O ATOM 379 CB ARG A 44 15.466 8.116 46.653 1.00 14.63 C ATOM 380 CG ARG A 44 15.418 8.780 48.034 1.00 15.78 C ATOM 381 CD ARG A 44 14.262 8.304 48.851 1.00 18.86 C ATOM 382 NE ARG A 44 14.264 6.854 48.948 1.00 22.49 N ATOM 383 CZ ARG A 44 13.497 5.892 49.362 1.00 22.21 C ATOM 384 NH1 ARG A 44 12.391 6.203 50.022 1.00 30.14 N ATOM 385 NH2 ARG A 44 13.686 4.600 49.244 1.00 26.73 N ATOM 386 N LYS A 45 14.499 10.198 44.394 1.00 12.60 N ATOM 387 CA LYS A 45 14.339 11.589 44.026 1.00 14.54 C ATOM 388 C LYS A 45 12.954 12.002 43.585 1.00 12.58 C ATOM 389 O LYS A 45 12.659 13.172 43.448 1.00 14.30 O ATOM 390 CB LYS A 45 15.330 11.991 42.923 1.00 17.41 C ATOM 391 CG LYS A 45 15.123 11.299 41.591 1.00 18.11 C ATOM 392 CD LYS A 45 16.179 11.823 40.616 1.00 25.76 C ATOM 393 CE LYS A 45 16.323 10.922 39.420 1.00 28.88 C ATOM 394 NZ LYS A 45 17.537 11.397 38.679 1.00 34.89 N ATOM 395 N PHE A 46 12.064 11.052 43.412 1.00 12.34 N ATOM 396 CA PHE A 46 10.664 11.380 43.127 1.00 12.03 C ATOM 397 C PHE A 46 9.994 12.119 44.269 1.00 12.86 C ATOM 398 O PHE A 46 9.033 12.852 44.049 1.00 17.82 O ATOM 399 CB PHE A 46 9.885 10.085 42.817 1.00 13.20 C ATOM 400 CG PHE A 46 8.482 10.306 42.293 1.00 12.65 C ATOM 401 CD1 PHE A 46 8.319 10.355 40.899 1.00 14.54 C ATOM 402 CD2 PHE A 46 7.374 10.379 43.128 1.00 13.65 C ATOM 403 CE1 PHE A 46 7.093 10.641 40.351 1.00 17.39 C ATOM 404 CE2 PHE A 46 6.155 10.657 42.533 1.00 14.57 C ATOM 405 CZ PHE A 46 6.004 10.784 41.166 1.00 16.23 C ATOM 406 N GLY A 47 10.496 11.948 45.487 1.00 14.66 N ATOM 407 CA GLY A 47 10.004 12.751 46.602 1.00 15.62 C ATOM 408 C GLY A 47 9.927 11.932 47.897 1.00 15.58 C ATOM 409 O GLY A 47 10.378 10.818 47.975 1.00 20.44 O ATOM 410 N LYS A 48 9.320 12.559 48.897 1.00 15.67 N ATOM 411 CA LYS A 48 9.087 11.994 50.218 1.00 17.12 C ATOM 412 C LYS A 48 7.880 11.073 50.185 1.00 17.08 C ATOM 413 O LYS A 48 7.227 10.912 49.134 1.00 18.87 O ATOM 414 CB LYS A 48 9.034 13.108 51.271 1.00 15.10 C ATOM 415 CG LYS A 48 10.270 13.940 51.351 1.00 18.54 C ATOM 416 CD LYS A 48 10.448 14.911 52.458 1.00 25.37 C ATOM 417 CE LYS A 48 11.902 15.338 52.701 1.00 29.78 C ATOM 418 NZ LYS A 48 12.000 16.760 53.129 1.00 39.13 N ATOM 419 N ALA A 49 7.566 10.548 51.352 1.00 24.82 N ATOM 420 CA ALA A 49 6.612 9.432 51.462 1.00 25.98 C ATOM 421 C ALA A 49 5.303 9.861 50.865 1.00 22.56 C ATOM 422 O ALA A 49 4.717 9.014 50.148 1.00 25.08 O ATOM 423 CB ALA A 49 6.484 9.056 52.946 1.00 33.54 C ATOM 424 N THR A 50 4.773 11.014 51.090 1.00 22.76 N ATOM 425 CA THR A 50 3.429 11.355 50.674 1.00 20.46 C ATOM 426 C THR A 50 3.369 11.255 49.161 1.00 17.00 C ATOM 427 O THR A 50 2.435 10.617 48.656 1.00 17.55 O ATOM 428 CB THR A 50 3.056 12.776 51.176 1.00 24.19 C ATOM 429 OG1 THR A 50 3.001 12.637 52.612 1.00 29.81 O ATOM 430 CG2 THR A 50 1.696 13.169 50.664 1.00 26.18 C ATOM 431 N ARG A 51 4.341 11.880 48.484 1.00 17.58 N ATOM 432 CA ARG A 51 4.323 11.958 47.030 1.00 15.58 C ATOM 433 C ARG A 51 4.527 10.600 46.396 1.00 15.92 C ATOM 434 O ARG A 51 3.821 10.172 45.472 1.00 16.32 O ATOM 435 CB ARG A 51 5.221 13.052 46.492 1.00 16.23 C ATOM 436 CG ARG A 51 5.089 13.376 44.998 1.00 15.13 C ATOM 437 CD ARG A 51 6.206 14.348 44.676 1.00 14.92 C ATOM 438 NE ARG A 51 5.881 15.071 43.431 1.00 15.95 N ATOM 439 CZ ARG A 51 6.563 15.003 42.329 1.00 13.54 C ATOM 440 NH1 ARG A 51 7.634 14.254 42.102 1.00 18.00 N ATOM 441 NH2 ARG A 51 6.167 15.771 41.317 1.00 14.38 N ATOM 442 N ARG A 52 5.504 9.820 46.897 1.00 16.66 N ATOM 443 CA ARG A 52 5.818 8.537 46.307 1.00 18.05 C ATOM 444 C ARG A 52 4.713 7.512 46.588 1.00 16.28 C ATOM 445 O ARG A 52 4.333 6.747 45.721 1.00 18.23 O ATOM 446 CB AARG A 52 7.115 7.940 46.821 0.65 18.51 C ATOM 448 CG AARG A 52 7.191 7.773 48.314 0.65 19.56 C ATOM 450 CD AARG A 52 8.649 7.743 48.803 0.65 18.08 C ATOM 452 NE AARG A 52 9.439 6.782 48.070 0.65 16.58 N ATOM 454 CZ AARG A 52 10.239 6.974 47.041 0.65 17.90 C ATOM 456 NH1AARG A 52 10.534 8.185 46.598 0.65 14.95 N ATOM 458 NH2AARG A 52 10.780 5.935 46.411 0.65 18.04 N ATOM 460 N ASN A 53 4.105 7.680 47.759 1.00 17.42 N ATOM 461 CA ASN A 53 3.019 6.774 48.109 1.00 17.15 C ATOM 462 C ASN A 53 1.775 7.013 47.272 1.00 14.63 C ATOM 463 O ASN A 53 1.083 6.059 46.958 1.00 15.61 O ATOM 464 CB ASN A 53 2.705 6.773 49.592 1.00 19.08 C ATOM 465 CG ASN A 53 3.814 6.074 50.384 1.00 24.49 C ATOM 466 OD1 ASN A 53 4.619 5.295 49.893 1.00 31.16 O ATOM 467 ND2 ASN A 53 3.772 6.360 51.669 1.00 29.72 N ATOM 468 N LYS A 54 1.463 8.231 46.914 1.00 16.40 N ATOM 469 CA LYS A 54 0.400 8.650 46.043 1.00 15.42 C ATOM 470 C LYS A 54 0.577 7.979 44.671 1.00 16.35 C ATOM 471 O LYS A 54 -0.350 7.366 44.138 1.00 15.24 O ATOM 472 CB LYS A 54 0.230 10.137 45.865 1.00 17.57 C ATOM 473 CG LYS A 54 -0.953 10.523 45.005 1.00 21.33 C ATOM 474 CD LYS A 54 -1.209 12.010 45.016 1.00 22.84 C ATOM 475 CE LYS A 54 -2.305 12.386 44.063 1.00 25.99 C ATOM 476 NZ LYS A 54 -2.572 13.817 43.959 1.00 31.39 N ATOM 477 N LEU A 55 1.810 8.100 44.149 1.00 14.97 N ATOM 478 CA LEU A 55 2.024 7.458 42.827 1.00 13.11 C ATOM 479 C LEU A 55 1.853 5.947 42.878 1.00 11.31 C ATOM 480 O LEU A 55 1.180 5.332 42.019 1.00 11.66 O ATOM 481 CB LEU A 55 3.409 7.822 42.312 1.00 16.20 C ATOM 482 CG LEU A 55 3.820 7.174 41.003 1.00 19.67 C ATOM 483 CD1 LEU A 55 2.711 7.389 39.984 1.00 20.10 C ATOM 484 CD2 LEU A 55 5.129 7.690 40.518 1.00 29.53 C ATOM 485 N LYS A 56 2.421 5.295 43.883 1.00 12.61 N ATOM 486 CA LYS A 56 2.308 3.871 44.061 1.00 14.48 C ATOM 487 C LYS A 56 0.876 3.441 44.244 1.00 14.35 C ATOM 488 O LYS A 56 0.443 2.428 43.695 1.00 13.62 O ATOM 489 CB ALYS A 56 3.169 3.440 45.241 0.65 14.12 C ATOM 491 CG ALYS A 56 4.668 3.393 44.950 0.65 17.11 C ATOM 493 CD ALYS A 56 5.437 2.577 45.972 0.65 18.09 C ATOM 495 CE ALYS A 56 5.095 2.962 47.392 0.65 19.14 C ATOM 497 N ARG A 57 0.059 4.179 45.014 1.00 15.09 N ATOM 498 CA ARG A 57 -1.374 3.882 45.162 1.00 14.72 C ATOM 499 C ARG A 57 -2.070 3.902 43.808 1.00 14.31 C ATOM 500 O ARG A 57 -2.805 2.931 43.596 1.00 13.49 O ATOM 501 CB AARG A 57 -2.103 4.739 46.187 0.65 16.32 C ATOM 503 CG AARG A 57 -3.584 4.340 46.250 0.65 16.24 C ATOM 505 CD AARG A 57 -4.303 5.158 47.287 0.65 18.16 C ATOM 507 NE AARG A 57 -4.174 6.603 47.151 0.65 18.91 N ATOM 509 CZ AARG A 57 -4.954 7.312 46.311 0.65 22.38 C ATOM 511 NH1AARG A 57 -5.844 6.732 45.513 0.65 25.47 N ATOM 513 NH2AARG A 57 -4.769 8.631 46.305 0.65 23.22 N ATOM 515 N TRP A 58 -1.801 4.905 43.038 1.00 15.03 N ATOM 516 CA TRP A 58 -2.477 5.014 41.729 1.00 12.55 C ATOM 517 C TRP A 58 -2.137 3.811 40.869 1.00 12.46 C ATOM 518 O TRP A 58 -2.989 3.204 40.259 1.00 13.89 O ATOM 519 CB TRP A 58 -2.137 6.325 41.084 1.00 13.97 C ATOM 520 CG TRP A 58 -2.935 7.511 41.599 1.00 16.90 C ATOM 521 CD1 TRP A 58 -3.740 7.581 42.669 1.00 20.23 C ATOM 522 CD2 TRP A 58 -2.951 8.812 40.957 1.00 16.29 C ATOM 523 NE1 TRP A 58 -4.284 8.860 42.719 1.00 22.36 N ATOM 524 CE2 TRP A 58 -3.809 9.611 41.705 1.00 19.11 C ATOM 525 CE3 TRP A 58 -2.354 9.405 39.846 1.00 16.56 C ATOM 526 CZ2 TRP A 58 -4.121 10.955 41.442 1.00 17.84 C ATOM 527 CZ3 TRP A 58 -2.636 10.717 39.523 1.00 16.65 C ATOM 528 CH2 TRP A 58 -3.540 11.440 40.329 1.00 17.61 C ATOM 529 N VAL A 59 -0.852 3.513 40.849 1.00 13.32 N ATOM 530 CA VAL A 59 -0.385 2.399 40.034 1.00 11.94 C ATOM 531 C VAL A 59 -0.985 1.092 40.486 1.00 10.60 C ATOM 532 O VAL A 59 -1.472 0.276 39.665 1.00 11.83 O ATOM 533 CB VAL A 59 1.148 2.392 39.938 1.00 12.72 C ATOM 534 CG1 VAL A 59 1.675 1.134 39.225 1.00 11.40 C ATOM 535 CG2 VAL A 59 1.696 3.583 39.178 1.00 12.50 C ATOM 536 N ARG A 60 -1.015 0.827 41.792 1.00 12.20 N ATOM 537 CA ARG A 60 -1.573 -0.415 42.301 1.00 12.16 C ATOM 538 C ARG A 60 -3.055 -0.557 41.967 1.00 12.99 C ATOM 539 O ARG A 60 -3.546 -1.621 41.639 1.00 13.83 O ATOM 540 CB AARG A 60 -1.358 -0.500 43.828 0.65 16.18 C ATOM 542 CG AARG A 60 0.040 -0.959 44.251 0.65 16.64 C ATOM 544 CD AARG A 60 0.086 -1.333 45.726 0.65 19.77 C ATOM 546 NE AARG A 60 -0.516 -0.337 46.600 0.65 21.64 N ATOM 548 CZ AARG A 60 0.009 0.661 47.300 0.65 24.90 C ATOM 550 NH1AARG A 60 1.304 0.907 47.254 0.65 27.26 N ATOM 552 NH2AARG A 60 -0.777 1.424 48.052 0.65 25.93 N ATOM 554 N GLU A 61 -3.756 0.533 42.100 1.00 14.14 N ATOM 555 CA GLU A 61 -5.178 0.586 41.791 1.00 16.17 C ATOM 556 C GLU A 61 -5.494 0.318 40.329 1.00 14.78 C ATOM 557 O GLU A 61 -6.425 -0.392 39.991 1.00 16.39 O ATOM 558 CB AGLU A 61 -5.774 1.923 42.229 0.65 19.42 C ATOM 560 CG AGLU A 61 -5.681 2.160 43.740 0.65 22.16 C ATOM 562 CD AGLU A 61 -6.161 3.567 44.046 0.65 24.42 C ATOM 564 OE1AGLU A 61 -6.045 4.442 43.142 0.65 29.64 O ATOM 566 OE2AGLU A 61 -6.666 3.803 45.170 0.65 27.19 O ATOM 568 N ILE A 62 -4.731 0.955 39.477 1.00 13.92 N ATOM 569 CA ILE A 62 -4.904 0.727 38.036 1.00 12.85 C ATOM 570 C ILE A 62 -4.660 -0.731 37.681 1.00 11.54 C ATOM 571 O ILE A 62 -5.389 -1.354 36.935 1.00 15.03 O ATOM 572 CB ILE A 62 -3.929 1.650 37.253 1.00 13.40 C ATOM 573 CG1 ILE A 62 -4.350 3.101 37.281 1.00 15.68 C ATOM 574 CG2 ILE A 62 -3.855 1.180 35.786 1.00 15.12 C ATOM 575 CD1 ILE A 62 -3.261 4.134 37.134 1.00 17.19 C ATOM 576 N PHE A 63 -3.561 -1.279 38.169 1.00 11.94 N ATOM 577 CA PHE A 63 -3.342 -2.712 37.905 1.00 11.91 C ATOM 578 C PHE A 63 -4.456 -3.536 38.482 1.00 12.66 C ATOM 579 O PHE A 63 -4.894 -4.450 37.762 1.00 14.33 O ATOM 580 CB APHE A 63 -1.964 -2.995 38.507 0.65 10.85 C ATOM 582 CG APHE A 63 -1.480 -4.370 38.119 0.65 13.74 C ATOM 584 CD1APHE A 63 -0.782 -4.570 36.955 0.65 14.74 C ATOM 586 CD2APHE A 63 -1.749 -5.418 38.985 0.65 14.53 C ATOM 588 CE1APHE A 63 -0.406 -5.840 36.589 0.65 16.33 C ATOM 590 CE2APHE A 63 -1.416 -6.688 38.598 0.65 16.21 C ATOM 592 CZ APHE A 63 -0.739 -6.894 37.423 0.65 17.25 C ATOM 594 N ARG A 64 -4.859 -3.377 39.723 1.00 13.80 N ATOM 595 CA ARG A 64 -5.852 -4.240 40.367 1.00 15.91 C ATOM 596 C ARG A 64 -7.184 -4.204 39.600 1.00 16.16 C ATOM 597 O ARG A 64 -7.788 -5.251 39.370 1.00 16.01 O ATOM 598 CB AARG A 64 -6.074 -3.831 41.820 0.65 19.39 C ATOM 600 CG AARG A 64 -7.221 -4.406 42.614 0.65 21.15 C ATOM 602 CD AARG A 64 -7.318 -4.054 44.089 0.65 23.34 C ATOM 604 NE AARG A 64 -7.040 -2.678 44.455 0.65 26.74 N ATOM 606 CZ AARG A 64 -5.955 -2.173 45.129 0.65 27.51 C ATOM 608 N ARG A 65 -7.639 -3.009 39.254 1.00 12.64 N ATOM 609 CA ARG A 65 -8.976 -2.883 38.656 1.00 12.82 C ATOM 610 C ARG A 65 -8.939 -3.407 37.235 1.00 13.32 C ATOM 611 O ARG A 65 -10.013 -3.740 36.730 1.00 12.51 O ATOM 612 CB ARG A 65 -9.429 -1.431 38.706 1.00 13.82 C ATOM 613 CG ARG A 65 -9.674 -0.938 40.144 1.00 15.81 C ATOM 614 CD ARG A 65 -10.216 0.468 40.133 1.00 23.08 C ATOM 615 NE ARG A 65 -10.184 1.070 41.465 1.00 23.91 N ATOM 616 CZ ARG A 65 -9.685 2.200 41.909 1.00 22.66 C ATOM 617 NH1 ARG A 65 -9.196 3.113 41.060 1.00 24.71 N ATOM 618 NH2 ARG A 65 -9.704 2.459 43.210 1.00 28.90 N ATOM 619 N ASN A 66 -7.799 -3.374 36.551 1.00 12.68 N ATOM 620 CA ASN A 66 -7.633 -3.744 35.197 1.00 11.27 C ATOM 621 C ASN A 66 -6.978 -5.091 34.956 1.00 13.15 C ATOM 622 O ASN A 66 -6.725 -5.441 33.804 1.00 14.25 O ATOM 623 CB ASN A 66 -6.999 -2.651 34.327 1.00 12.00 C ATOM 624 CG ASN A 66 -7.860 -1.408 34.319 1.00 12.08 C ATOM 625 OD1 ASN A 66 -8.808 -1.242 33.599 1.00 14.13 O ATOM 626 ND2 ASN A 66 -7.570 -0.481 35.216 1.00 13.35 N ATOM 627 N LYS A 67 -6.838 -5.914 35.982 1.00 15.48 N ATOM 628 CA LYS A 67 -6.126 -7.203 35.889 1.00 19.98 C ATOM 629 C LYS A 67 -6.736 -8.079 34.828 1.00 17.64 C ATOM 630 O LYS A 67 -6.036 -8.830 34.124 1.00 18.19 O ATOM 631 CB LYS A 67 -6.031 -7.785 37.299 1.00 26.15 C ATOM 632 CG LYS A 67 -4.874 -8.659 37.707 1.00 31.01 C ATOM 633 CD LYS A 67 -4.923 -8.937 39.200 1.00 34.89 C ATOM 634 N GLY A 68 -8.054 -7.986 34.747 1.00 18.12 N ATOM 635 CA GLY A 68 -8.720 -8.883 33.805 1.00 19.39 C ATOM 636 C GLY A 68 -8.422 -8.628 32.363 1.00 18.52 C ATOM 637 O GLY A 68 -8.463 -9.564 31.519 1.00 22.54 O ATOM 638 N VAL A 69 -8.019 -7.400 32.003 1.00 16.33 N ATOM 639 CA VAL A 69 -7.671 -7.108 30.623 1.00 17.12 C ATOM 640 C VAL A 69 -6.170 -7.072 30.458 1.00 14.69 C ATOM 641 O VAL A 69 -5.687 -7.113 29.304 1.00 25.71 O ATOM 642 CB AVAL A 69 -8.407 -5.879 30.082 0.65 18.92 C ATOM 644 CG1AVAL A 69 -7.937 -4.617 30.784 0.65 17.55 C ATOM 646 CG2AVAL A 69 -8.415 -5.737 28.569 0.65 19.46 C ATOM 648 N ILE A 70 -5.339 -6.932 31.449 1.00 14.62 N ATOM 649 CA ILE A 70 -3.871 -6.872 31.295 1.00 13.57 C ATOM 650 C ILE A 70 -3.462 -8.307 30.989 1.00 12.89 C ATOM 651 O ILE A 70 -3.987 -9.242 31.600 1.00 13.69 O ATOM 652 CB ILE A 70 -3.276 -6.345 32.592 1.00 15.68 C ATOM 653 CG1 ILE A 70 -3.608 -4.862 32.737 1.00 16.92 C ATOM 654 CG2 ILE A 70 -1.777 -6.567 32.662 1.00 14.38 C ATOM 655 CD1 ILE A 70 -3.462 -4.269 34.106 1.00 17.45 C ATOM 656 N PRO A 71 -2.509 -8.553 30.101 1.00 13.31 N ATOM 657 CA PRO A 71 -2.119 -9.933 29.821 1.00 13.40 C ATOM 658 C PRO A 71 -1.637 -10.657 31.077 1.00 11.22 C ATOM 659 O PRO A 71 -1.066 -10.099 32.012 1.00 14.27 O ATOM 660 CB PRO A 71 -0.920 -9.700 28.886 1.00 15.46 C ATOM 661 CG PRO A 71 -1.230 -8.440 28.156 1.00 17.41 C ATOM 662 CD PRO A 71 -1.831 -7.598 29.244 1.00 16.98 C ATOM 663 N LYS A 72 -1.820 -11.957 31.019 1.00 14.01 N ATOM 664 CA LYS A 72 -1.602 -12.887 32.109 1.00 13.96 C ATOM 665 C LYS A 72 -0.264 -13.586 31.922 1.00 14.01 C ATOM 666 O LYS A 72 0.165 -13.849 30.794 1.00 18.97 O ATOM 667 CB LYS A 72 -2.694 -13.964 32.086 1.00 17.16 C ATOM 668 CG LYS A 72 -4.106 -13.472 32.017 1.00 19.44 C ATOM 669 CD LYS A 72 -4.415 -12.654 33.237 1.00 20.67 C ATOM 670 CE LYS A 72 -5.805 -12.064 33.089 1.00 24.08 C ATOM 671 NZ LYS A 72 -6.096 -11.281 31.833 1.00 25.01 N ATOM 672 N GLY A 73 0.472 -13.878 32.988 1.00 13.08 N ATOM 673 CA GLY A 73 1.698 -14.595 32.943 1.00 14.25 C ATOM 674 C GLY A 73 2.988 -13.867 32.791 1.00 12.80 C ATOM 675 O GLY A 73 3.963 -14.338 32.227 1.00 12.44 O ATOM 676 N PHE A 74 2.974 -12.611 33.241 1.00 11.96 N ATOM 677 CA PHE A 74 4.119 -11.768 33.232 1.00 11.10 C ATOM 678 C PHE A 74 4.440 -11.159 34.580 1.00 10.74 C ATOM 679 O PHE A 74 3.554 -10.763 35.315 1.00 11.49 O ATOM 680 CB PHE A 74 3.914 -10.613 32.270 1.00 12.24 C ATOM 681 CG PHE A 74 3.792 -11.040 30.809 1.00 11.73 C ATOM 682 CD1 PHE A 74 2.545 -11.390 30.323 1.00 13.30 C ATOM 683 CD2 PHE A 74 4.906 -11.136 30.006 1.00 13.10 C ATOM 684 CE1 PHE A 74 2.383 -11.889 29.033 1.00 14.39 C ATOM 685 CE2 PHE A 74 4.790 -11.658 28.707 1.00 15.59 C ATOM 686 CZ PHE A 74 3.525 -11.978 28.277 1.00 15.97 C ATOM 687 N ASP A 75 5.713 -11.056 34.864 1.00 10.57 N ATOM 688 CA ASP A 75 6.183 -10.215 35.937 1.00 10.58 C ATOM 689 C ASP A 75 6.486 -8.827 35.338 1.00 10.75 C ATOM 690 O ASP A 75 7.166 -8.733 34.317 1.00 12.77 O ATOM 691 CB ASP A 75 7.411 -10.837 36.588 1.00 11.47 C ATOM 692 CG ASP A 75 7.107 -12.030 37.465 1.00 13.38 C ATOM 693 OD1 ASP A 75 5.908 -12.195 37.822 1.00 13.41 O ATOM 694 OD2 ASP A 75 8.063 -12.783 37.706 1.00 17.96 O ATOM 695 N ILE A 76 5.903 -7.822 35.910 1.00 10.59 N ATOM 696 CA ILE A 76 5.846 -6.446 35.417 1.00 10.13 C ATOM 697 C ILE A 76 6.402 -5.478 36.471 1.00 9.47 C ATOM 698 O ILE A 76 5.964 -5.458 37.584 1.00 12.48 O ATOM 699 CB ILE A 76 4.394 -6.119 35.070 1.00 11.29 C ATOM 700 CG1 ILE A 76 3.753 -7.205 34.180 1.00 11.52 C ATOM 701 CG2 ILE A 76 4.326 -4.732 34.460 1.00 14.73 C ATOM 702 CD1 ILE A 76 2.279 -7.055 34.029 1.00 12.96 C ATOM 703 N VAL A 77 7.330 -4.645 35.954 1.00 10.65 N ATOM 704 CA VAL A 77 7.909 -3.580 36.784 1.00 10.70 C ATOM 705 C VAL A 77 7.521 -2.251 36.206 1.00 10.23 C ATOM 706 O VAL A 77 7.845 -2.010 35.045 1.00 11.55 O ATOM 707 CB VAL A 77 9.442 -3.701 36.854 1.00 10.64 C ATOM 708 CG1 VAL A 77 9.961 -2.613 37.769 1.00 14.69 C ATOM 709 CG2 VAL A 77 9.792 -5.087 37.442 1.00 14.44 C ATOM 710 N VAL A 78 6.870 -1.388 36.975 1.00 9.49 N ATOM 711 CA VAL A 78 6.507 -0.042 36.521 1.00 10.14 C ATOM 712 C VAL A 78 7.479 1.000 37.138 1.00 11.65 C ATOM 713 O VAL A 78 7.683 0.932 38.321 1.00 11.99 O ATOM 714 CB VAL A 78 5.073 0.250 36.916 1.00 11.04 C ATOM 715 CG1 VAL A 78 4.690 1.701 36.580 1.00 12.42 C ATOM 716 CG2 VAL A 78 4.101 -0.727 36.256 1.00 12.24 C ATOM 717 N ILE A 79 8.005 1.846 36.246 1.00 12.79 N ATOM 718 CA ILE A 79 9.000 2.826 36.691 1.00 13.88 C ATOM 719 C ILE A 79 8.553 4.186 36.202 1.00 12.34 C ATOM 720 O ILE A 79 8.504 4.449 34.971 1.00 15.43 O ATOM 721 CB ILE A 79 10.406 2.547 36.154 1.00 14.95 C ATOM 722 CG1 ILE A 79 10.798 1.073 36.356 1.00 16.88 C ATOM 723 CG2 ILE A 79 11.453 3.509 36.717 1.00 16.04 C ATOM 724 CD1 ILE A 79 12.097 0.650 35.754 1.00 18.10 C ATOM 725 N PRO A 80 8.206 5.127 37.107 1.00 12.24 N ATOM 726 CA PRO A 80 7.877 6.456 36.592 1.00 12.99 C ATOM 727 C PRO A 80 9.137 7.159 36.113 1.00 14.93 C ATOM 728 O PRO A 80 10.258 6.998 36.592 1.00 16.88 O ATOM 729 CB PRO A 80 7.367 7.174 37.857 1.00 16.52 C ATOM 730 CG PRO A 80 7.917 6.411 39.019 1.00 17.16 C ATOM 731 CD PRO A 80 8.050 5.003 38.543 1.00 14.97 C ATOM 732 N ARG A 81 8.902 7.996 35.084 1.00 14.66 N ATOM 733 CA ARG A 81 9.993 8.672 34.366 1.00 15.83 C ATOM 734 C ARG A 81 10.121 10.099 34.886 1.00 17.66 C ATOM 735 O ARG A 81 9.181 10.603 35.510 1.00 15.79 O ATOM 736 CB ARG A 81 9.618 8.746 32.865 1.00 15.40 C ATOM 737 CG ARG A 81 9.684 7.349 32.270 1.00 16.53 C ATOM 738 CD ARG A 81 9.673 7.372 30.763 1.00 16.51 C ATOM 739 NE ARG A 81 10.997 7.750 30.239 1.00 18.94 N ATOM 740 CZ ARG A 81 11.210 8.023 28.970 1.00 20.19 C ATOM 741 NH1 ARG A 81 10.232 7.944 28.068 1.00 24.67 N ATOM 742 NH2 ARG A 81 12.439 8.402 28.638 1.00 26.76 N ATOM 743 N LYS A 82 11.222 10.708 34.468 1.00 18.91 N ATOM 744 CA LYS A 82 11.448 12.094 34.872 1.00 18.09 C ATOM 745 C LYS A 82 10.302 13.019 34.529 1.00 17.25 C ATOM 746 O LYS A 82 9.948 13.904 35.292 1.00 17.70 O ATOM 747 CB LYS A 82 12.739 12.612 34.281 1.00 20.48 C ATOM 748 CG LYS A 82 12.942 14.089 34.612 1.00 27.48 C ATOM 749 CD LYS A 82 14.406 14.434 34.764 1.00 29.77 C ATOM 750 CE LYS A 82 14.485 15.962 34.852 1.00 30.93 C ATOM 751 NZ LYS A 82 15.841 16.484 34.550 1.00 34.36 N ATOM 752 N LYS A 83 9.754 12.843 33.338 1.00 16.63 N ATOM 753 CA LYS A 83 8.680 13.736 32.952 1.00 18.16 C ATOM 754 C LYS A 83 7.461 13.605 33.849 1.00 16.96 C ATOM 755 O LYS A 83 6.739 14.548 34.119 1.00 17.92 O ATOM 756 CB ALYS A 83 8.284 13.325 31.552 0.65 19.23 C ATOM 758 CG ALYS A 83 7.170 14.085 30.912 0.65 24.44 C ATOM 760 CD ALYS A 83 7.286 15.596 30.954 0.65 27.29 C ATOM 762 CE ALYS A 83 6.209 16.209 30.060 0.65 28.90 C ATOM 764 NZ ALYS A 83 6.695 17.298 29.207 0.65 29.30 N ATOM 766 N LEU A 84 7.184 12.389 34.332 1.00 16.27 N ATOM 767 CA LEU A 84 6.038 12.252 35.232 1.00 15.64 C ATOM 768 C LEU A 84 6.375 12.947 36.521 1.00 17.35 C ATOM 769 O LEU A 84 5.540 13.626 37.137 1.00 17.23 O ATOM 770 CB LEU A 84 5.620 10.789 35.420 1.00 17.35 C ATOM 771 CG LEU A 84 4.405 10.524 36.309 1.00 16.78 C ATOM 772 CD1 LEU A 84 3.201 11.274 35.794 1.00 18.45 C ATOM 773 CD2 LEU A 84 4.027 9.049 36.446 1.00 17.99 C ATOM 774 N SER A 85 7.589 12.835 37.087 1.00 15.23 N ATOM 775 CA SER A 85 7.860 13.650 38.275 1.00 18.23 C ATOM 776 C SER A 85 7.761 15.129 38.016 1.00 18.29 C ATOM 777 O SER A 85 7.368 15.974 38.833 1.00 17.51 O ATOM 778 CB SER A 85 9.270 13.228 38.717 1.00 18.11 C ATOM 779 OG SER A 85 9.396 14.003 39.955 1.00 22.10 O ATOM 780 N GLU A 86 8.223 15.587 36.858 1.00 15.89 N ATOM 781 CA GLU A 86 8.101 17.007 36.526 1.00 15.08 C ATOM 782 C GLU A 86 6.657 17.479 36.583 1.00 17.55 C ATOM 783 O GLU A 86 6.476 18.641 36.990 1.00 20.21 O ATOM 784 CB GLU A 86 8.691 17.263 35.146 1.00 17.62 C ATOM 785 CG GLU A 86 10.221 17.172 35.133 1.00 19.78 C ATOM 786 CD GLU A 86 10.770 17.435 33.747 1.00 21.69 C ATOM 787 OE1 GLU A 86 10.098 17.101 32.757 1.00 26.70 O ATOM 788 OE2 GLU A 86 11.913 17.947 33.647 1.00 30.78 O ATOM 789 N GLU A 87 5.750 16.675 36.073 1.00 17.76 N ATOM 790 CA GLU A 87 4.402 17.105 35.798 1.00 18.37 C ATOM 791 C GLU A 87 3.398 16.562 36.796 1.00 16.95 C ATOM 792 O GLU A 87 2.221 16.810 36.536 1.00 17.44 O ATOM 793 CB GLU A 87 4.043 16.707 34.359 1.00 18.32 C ATOM 794 CG GLU A 87 4.881 17.306 33.260 1.00 20.34 C ATOM 795 CD GLU A 87 4.994 18.803 33.197 1.00 19.80 C ATOM 796 OE1 GLU A 87 3.986 19.449 33.570 1.00 22.30 O ATOM 797 OE2 GLU A 87 6.090 19.328 32.818 1.00 25.05 O ATOM 798 N PHE A 88 3.778 15.744 37.784 1.00 16.71 N ATOM 799 CA PHE A 88 2.816 14.927 38.497 1.00 15.68 C ATOM 800 C PHE A 88 1.554 15.626 38.947 1.00 16.16 C ATOM 801 O PHE A 88 0.406 15.247 38.761 1.00 17.86 O ATOM 802 CB PHE A 88 3.550 14.098 39.535 1.00 14.53 C ATOM 803 CG PHE A 88 2.768 13.069 40.324 1.00 15.26 C ATOM 804 CD1 PHE A 88 1.949 12.193 39.630 1.00 17.08 C ATOM 805 CD2 PHE A 88 2.769 13.058 41.675 1.00 19.22 C ATOM 806 CE1 PHE A 88 1.230 11.298 40.402 1.00 16.59 C ATOM 807 CE2 PHE A 88 2.119 12.078 42.455 1.00 19.06 C ATOM 808 CZ PHE A 88 1.276 11.190 41.763 1.00 19.25 C ATOM 809 N GLU A 89 1.818 16.801 39.575 1.00 16.17 N ATOM 810 CA GLU A 89 0.757 17.551 40.243 1.00 17.61 C ATOM 811 C GLU A 89 -0.231 18.115 39.248 1.00 18.54 C ATOM 812 O GLU A 89 -1.347 18.470 39.638 1.00 23.43 O ATOM 813 CB GLU A 89 1.381 18.675 41.092 1.00 16.77 C ATOM 814 CG GLU A 89 1.978 18.222 42.400 1.00 15.39 C ATOM 815 CD GLU A 89 3.276 17.390 42.354 1.00 14.98 C ATOM 816 OE1 GLU A 89 3.971 17.454 41.341 1.00 14.68 O ATOM 817 OE2 GLU A 89 3.591 16.773 43.412 1.00 18.99 O ATOM 818 N ARG A 90 0.128 18.146 37.959 1.00 17.64 N ATOM 819 CA ARG A 90 -0.741 18.688 36.921 1.00 20.53 C ATOM 820 C ARG A 90 -1.293 17.508 36.108 1.00 21.67 C ATOM 821 O ARG A 90 -2.030 17.797 35.152 1.00 25.23 O ATOM 822 CB ARG A 90 0.028 19.481 35.893 1.00 25.77 C ATOM 823 CG ARG A 90 1.009 20.543 36.220 1.00 28.68 C ATOM 824 CD ARG A 90 1.845 20.856 34.979 1.00 33.82 C ATOM 825 NE ARG A 90 1.268 21.888 34.139 1.00 33.38 N ATOM 826 CZ ARG A 90 1.992 22.457 33.174 1.00 31.86 C ATOM 827 NH1 ARG A 90 3.261 22.129 32.939 1.00 33.84 N ATOM 828 NH2 ARG A 90 1.394 23.386 32.431 1.00 30.37 N ATOM 829 N VAL A 91 -0.928 16.264 36.350 1.00 20.31 N ATOM 830 CA VAL A 91 -1.501 15.156 35.560 1.00 21.00 C ATOM 831 C VAL A 91 -2.644 14.534 36.347 1.00 22.18 C ATOM 832 O VAL A 91 -2.445 14.077 37.494 1.00 29.68 O ATOM 833 CB AVAL A 91 -0.379 14.127 35.285 0.65 21.16 C ATOM 835 CG1AVAL A 91 -0.851 13.100 34.260 0.65 22.03 C ATOM 837 CG2AVAL A 91 0.868 14.848 34.800 0.65 21.00 C ATOM 839 N ASP A 92 -3.867 14.413 35.816 1.00 18.57 N ATOM 840 CA ASP A 92 -4.960 13.844 36.595 1.00 18.20 C ATOM 841 C ASP A 92 -4.952 12.328 36.465 1.00 16.70 C ATOM 842 O ASP A 92 -4.247 11.666 35.648 1.00 17.06 O ATOM 843 CB AASP A 92 -6.265 14.420 36.027 0.65 21.91 C ATOM 845 CG AASP A 92 -6.614 15.787 36.606 0.65 23.39 C ATOM 847 OD1AASP A 92 -6.593 15.876 37.849 0.65 28.95 O ATOM 849 OD2AASP A 92 -6.870 16.688 35.799 0.65 26.56 O ATOM 851 N PHE A 93 -5.646 11.666 37.392 1.00 16.41 N ATOM 852 CA PHE A 93 -5.670 10.213 37.473 1.00 16.16 C ATOM 853 C PHE A 93 -6.011 9.559 36.153 1.00 13.63 C ATOM 854 O PHE A 93 -5.394 8.558 35.803 1.00 15.14 O ATOM 855 CB PHE A 93 -6.686 9.763 38.535 1.00 15.98 C ATOM 856 CG PHE A 93 -6.844 8.256 38.637 1.00 15.34 C ATOM 857 CD1 PHE A 93 -5.894 7.462 39.246 1.00 17.03 C ATOM 858 CD2 PHE A 93 -7.897 7.622 37.998 1.00 16.69 C ATOM 859 CE1 PHE A 93 -6.011 6.077 39.201 1.00 18.54 C ATOM 860 CE2 PHE A 93 -8.128 6.279 38.105 1.00 18.74 C ATOM 861 CZ PHE A 93 -7.141 5.503 38.670 1.00 20.50 C ATOM 862 N TRP A 94 -7.025 10.025 35.455 1.00 14.99 N ATOM 863 CA TRP A 94 -7.435 9.386 34.195 1.00 15.90 C ATOM 864 C TRP A 94 -6.323 9.401 33.180 1.00 16.52 C ATOM 865 O TRP A 94 -6.157 8.460 32.388 1.00 14.59 O ATOM 866 CB TRP A 94 -8.700 10.006 33.550 1.00 18.36 C ATOM 867 CG TRP A 94 -8.651 11.482 33.358 1.00 18.77 C ATOM 868 CD1 TRP A 94 -8.150 12.185 32.299 1.00 21.93 C ATOM 869 CD2 TRP A 94 -9.137 12.433 34.306 1.00 19.67 C ATOM 870 NE1 TRP A 94 -8.273 13.547 32.544 1.00 23.72 N ATOM 871 CE2 TRP A 94 -8.898 13.703 33.764 1.00 23.13 C ATOM 872 CE3 TRP A 94 -9.718 12.331 35.574 1.00 23.05 C ATOM 873 CZ2 TRP A 94 -9.281 14.862 34.426 1.00 24.34 C ATOM 874 CZ3 TRP A 94 -10.094 13.487 36.245 1.00 24.10 C ATOM 875 CH2 TRP A 94 -9.844 14.732 35.669 1.00 24.31 C ATOM 876 N THR A 95 -5.441 10.401 33.150 1.00 15.11 N ATOM 877 CA THR A 95 -4.308 10.439 32.250 1.00 15.38 C ATOM 878 C THR A 95 -3.234 9.442 32.659 1.00 14.86 C ATOM 879 O THR A 95 -2.635 8.767 31.801 1.00 15.84 O ATOM 880 CB THR A 95 -3.731 11.866 32.206 1.00 18.37 C ATOM 881 OG1 THR A 95 -4.799 12.771 31.833 1.00 22.47 O ATOM 882 CG2 THR A 95 -2.629 11.911 31.159 1.00 19.00 C ATOM 883 N VAL A 96 -2.967 9.365 33.970 1.00 15.40 N ATOM 884 CA VAL A 96 -2.009 8.375 34.449 1.00 14.31 C ATOM 885 C VAL A 96 -2.499 6.990 34.068 1.00 14.73 C ATOM 886 O VAL A 96 -1.715 6.190 33.598 1.00 13.57 O ATOM 887 CB VAL A 96 -1.695 8.562 35.941 1.00 15.50 C ATOM 888 CG1 VAL A 96 -0.875 7.384 36.493 1.00 17.04 C ATOM 889 CG2 VAL A 96 -1.042 9.914 36.224 1.00 19.75 C ATOM 890 N ARG A 97 -3.791 6.743 34.307 1.00 13.09 N ATOM 891 CA ARG A 97 -4.403 5.454 33.955 1.00 13.89 C ATOM 892 C ARG A 97 -4.246 5.117 32.485 1.00 12.92 C ATOM 893 O ARG A 97 -3.812 4.032 32.131 1.00 13.37 O ATOM 894 CB ARG A 97 -5.876 5.478 34.436 1.00 12.80 C ATOM 895 CG ARG A 97 -6.674 4.272 34.006 1.00 12.94 C ATOM 896 CD ARG A 97 -8.092 4.302 34.571 1.00 15.49 C ATOM 897 NE ARG A 97 -8.852 3.118 34.212 1.00 15.49 N ATOM 898 CZ ARG A 97 -9.360 2.831 33.045 1.00 14.08 C ATOM 899 NH1 ARG A 97 -9.281 3.634 32.005 1.00 17.06 N ATOM 900 NH2 ARG A 97 -9.987 1.665 32.961 1.00 15.73 N ATOM 901 N GLU A 98 -4.606 6.105 31.633 1.00 13.36 N ATOM 902 CA GLU A 98 -4.533 5.901 30.212 1.00 14.67 C ATOM 903 C GLU A 98 -3.130 5.499 29.755 1.00 13.04 C ATOM 904 O GLU A 98 -2.899 4.607 28.981 1.00 14.20 O ATOM 905 CB AGLU A 98 -4.887 7.163 29.424 0.65 17.79 C ATOM 907 CG AGLU A 98 -4.964 6.885 27.933 0.65 19.35 C ATOM 909 CD AGLU A 98 -5.317 8.103 27.113 0.65 23.30 C ATOM 911 OE1AGLU A 98 -4.447 8.725 26.463 0.65 28.91 O ATOM 913 OE2AGLU A 98 -6.521 8.445 27.159 0.65 28.66 O ATOM 915 N LYS A 99 -2.188 6.307 30.251 1.00 13.12 N ATOM 916 CA LYS A 99 -0.789 6.181 29.857 1.00 13.89 C ATOM 917 C LYS A 99 -0.180 4.884 30.345 1.00 13.31 C ATOM 918 O LYS A 99 0.566 4.246 29.623 1.00 13.45 O ATOM 919 CB LYS A 99 0.050 7.396 30.256 1.00 16.26 C ATOM 920 CG LYS A 99 -0.375 8.624 29.470 1.00 20.83 C ATOM 921 CD LYS A 99 0.237 8.695 28.088 1.00 25.80 C ATOM 922 CE LYS A 99 -0.119 9.994 27.396 1.00 30.80 C ATOM 923 NZ LYS A 99 0.504 10.125 26.050 1.00 41.04 N ATOM 924 N LEU A 100 -0.498 4.453 31.555 1.00 11.78 N ATOM 925 CA LEU A 100 -0.052 3.185 32.083 1.00 11.77 C ATOM 926 C LEU A 100 -0.692 2.000 31.380 1.00 11.42 C ATOM 927 O LEU A 100 0.005 1.078 30.962 1.00 11.02 O ATOM 928 CB LEU A 100 -0.236 3.127 33.592 1.00 12.35 C ATOM 929 CG LEU A 100 0.268 1.808 34.230 1.00 13.44 C ATOM 930 CD1 LEU A 100 1.772 1.610 33.934 1.00 14.05 C ATOM 931 CD2 LEU A 100 -0.009 1.791 35.715 1.00 17.51 C ATOM 932 N LEU A 101 -2.005 2.051 31.231 1.00 11.86 N ATOM 933 CA LEU A 101 -2.697 1.000 30.533 1.00 11.81 C ATOM 934 C LEU A 101 -2.277 0.848 29.103 1.00 11.44 C ATOM 935 O LEU A 101 -2.245 -0.279 28.597 1.00 12.27 O ATOM 936 CB LEU A 101 -4.203 1.116 30.597 1.00 12.02 C ATOM 937 CG LEU A 101 -4.834 0.897 31.957 1.00 14.02 C ATOM 938 CD1 LEU A 101 -6.322 1.144 31.917 1.00 17.77 C ATOM 939 CD2 LEU A 101 -4.585 -0.480 32.547 1.00 14.46 C ATOM 940 N AASN A 102 -1.902 1.908 28.398 0.65 11.78 N ATOM 942 CA AASN A 102 -1.496 1.697 27.011 0.65 13.34 C ATOM 944 C AASN A 102 -0.246 0.854 26.873 0.65 13.13 C ATOM 946 O AASN A 102 -0.091 0.124 25.912 0.65 15.49 O ATOM 948 CB AASN A 102 -1.320 3.100 26.414 0.65 13.73 C ATOM 950 CG AASN A 102 -1.139 2.929 24.912 0.65 16.60 C ATOM 952 OD1AASN A 102 0.004 2.772 24.548 0.65 19.61 O ATOM 954 ND2AASN A 102 -2.267 3.002 24.214 0.65 22.71 N ATOM 956 N LEU A 103 0.621 0.971 27.887 1.00 11.44 N ATOM 957 CA LEU A 103 1.796 0.075 27.883 1.00 11.76 C ATOM 958 C LEU A 103 1.472 -1.352 28.384 1.00 10.17 C ATOM 959 O LEU A 103 1.848 -2.296 27.721 1.00 11.23 O ATOM 960 CB LEU A 103 2.838 0.685 28.815 1.00 11.16 C ATOM 961 CG LEU A 103 3.333 2.061 28.408 1.00 10.17 C ATOM 962 CD1 LEU A 103 4.330 2.570 29.455 1.00 14.24 C ATOM 963 CD2 LEU A 103 3.862 2.158 27.009 1.00 14.17 C ATOM 964 N LEU A 104 0.727 -1.399 29.491 1.00 9.59 N ATOM 965 CA LEU A 104 0.417 -2.709 30.029 1.00 9.54 C ATOM 966 C LEU A 104 -0.321 -3.663 29.072 1.00 9.98 C ATOM 967 O LEU A 104 -0.074 -4.874 28.973 1.00 10.98 O ATOM 968 CB LEU A 104 -0.343 -2.600 31.353 1.00 9.81 C ATOM 969 CG LEU A 104 0.349 -1.918 32.546 1.00 10.43 C ATOM 970 CD1 LEU A 104 -0.580 -1.843 33.747 1.00 14.05 C ATOM 971 CD2 LEU A 104 1.618 -2.667 32.895 1.00 15.92 C ATOM 972 N LYS A 105 -1.253 -3.052 28.304 1.00 11.00 N ATOM 973 CA LYS A 105 -2.054 -3.810 27.338 1.00 12.42 C ATOM 974 C LYS A 105 -1.256 -4.226 26.127 1.00 13.77 C ATOM 975 O LYS A 105 -1.702 -5.108 25.402 1.00 20.89 O ATOM 976 CB LYS A 105 -3.302 -2.979 26.972 1.00 13.00 C ATOM 977 CG LYS A 105 -4.326 -2.942 28.104 1.00 12.99 C ATOM 978 CD LYS A 105 -5.505 -2.041 27.713 1.00 18.54 C ATOM 979 CE LYS A 105 -6.435 -1.856 28.902 1.00 21.38 C ATOM 980 NZ LYS A 105 -7.542 -0.943 28.535 1.00 21.00 N ATOM 981 N ARG A 106 -0.057 -3.712 25.951 1.00 12.12 N ATOM 982 CA ARG A 106 0.815 -4.109 24.864 1.00 13.83 C ATOM 983 C ARG A 106 1.860 -5.152 25.214 1.00 13.69 C ATOM 984 O ARG A 106 2.641 -5.558 24.327 1.00 15.99 O ATOM 985 CB ARG A 106 1.485 -2.877 24.193 1.00 13.27 C ATOM 986 CG ARG A 106 0.373 -2.179 23.460 1.00 15.31 C ATOM 987 CD ARG A 106 0.761 -1.075 22.582 1.00 17.22 C ATOM 988 NE ARG A 106 1.666 -0.174 23.073 1.00 24.46 N ATOM 989 CZ ARG A 106 2.843 0.402 23.015 1.00 27.74 C ATOM 990 NH1 ARG A 106 3.892 0.063 22.263 1.00 28.48 N ATOM 991 NH2 ARG A 106 3.111 1.426 23.835 1.00 33.45 N ATOM 992 N ILE A 107 1.937 -5.576 26.452 1.00 13.65 N ATOM 993 CA ILE A 107 2.836 -6.668 26.856 1.00 17.21 C ATOM 994 C ILE A 107 2.401 -7.902 26.063 1.00 20.71 C ATOM 995 O ILE A 107 1.240 -8.270 25.981 1.00 21.53 O ATOM 996 CB ILE A 107 2.670 -6.850 28.368 1.00 17.22 C ATOM 997 CG1 ILE A 107 3.208 -5.606 29.099 1.00 15.39 C ATOM 998 CG2 ILE A 107 3.211 -8.201 28.789 1.00 19.67 C ATOM 999 CD1 ILE A 107 2.926 -5.767 30.574 1.00 17.78 C ATOM 1000 N GLU A 108 3.404 -8.433 25.367 1.00 26.53 N ATOM 1001 CA GLU A 108 3.186 -9.572 24.478 1.00 34.75 C ATOM 1002 C GLU A 108 4.380 -10.530 24.656 1.00 38.31 C ATOM 1003 O GLU A 108 5.448 -10.000 24.984 1.00 34.85 O ATOM 1004 CB AGLU A 108 3.049 -9.243 22.993 0.65 36.99 C ATOM 1006 CG AGLU A 108 1.802 -8.463 22.591 0.65 38.58 C ATOM 1008 CD AGLU A 108 1.554 -8.432 21.091 0.65 39.38 C ATOM 1010 OE1AGLU A 108 1.647 -7.345 20.481 0.65 39.32 O ATOM 1012 OE2AGLU A 108 1.206 -9.490 20.515 0.65 42.82 O ATOM 1014 N GLY A 109 4.175 -11.793 24.437 1.00 42.18 N ATOM 1015 CA GLY A 109 3.002 -12.567 24.053 1.00 48.54 C ATOM 1016 C GLY A 109 2.805 -13.757 24.976 1.00 50.29 C ATOM 1017 O GLY A 109 1.669 -14.060 25.393 1.00 57.76 O ATOM 1018 OXT GLY A 109 3.837 -14.368 25.331 1.00 57.63 O TER 1019 GLY A 109 END python-csb-1.2.3+dfsg.orig/csb/test/data/mapping3.pdb0000666000000000000000000000134212266476572021050 0ustar rootrootHEADER RIBOSOME 30-MAR-01 1GIY COMPND MOL_ID: 1; COMPND 2 MOLECULE: 50S RIBOSOMAL PROTEIN L3; COMPND 3 CHAIN: E; SEQRES 1 E 338 LEU VAL ASN ASP GLU PRO ASN ATOM 3430 CA SER E 65 -35.315 183.547 344.254 1.00 0.00 C ATOM 3433 CA GLY E 68 -25.637 187.772 343.919 1.00 0.00 C TER 3634 GLY E 68 END python-csb-1.2.3+dfsg.orig/csb/test/data/d1nz0a_.hhm0000666000000000000000000004602512266476572020604 0ustar rootrootHHsearch 1.5 NAME d1nz0a_ d.14.1.2 (A:) RNase P protein {Thermotoga maritima [TaxId: 2336]} FAM d.14.1.2 FILE d1nz0a_ COM /cluster/toolkit/production/bioprogs/hhpred/hhmake -i /cluster/toolkit/production/databases/hhpred/new_dbs/scop70_1.73/update/scop70_1.75/d1nz0a_.a3m -v 2 -diff 100 DATE Wed Jun 24 08:25:02 2009 LENG 109 match states, 109 columns in multiple alignment FILT 153 out of 1160 sequences passed filter (-id 90 -cov 0 -qid 0 -qsc -20.00 -diff 100) NEFF 7.4 SEQ >ss_dssp CCCCHHHHHHHHHHHSEEEECSSEEEEEEECSSSSCEEEECCCGGGCSHHHHHHHHHHHHHHHHHHTTTSCSSEEEEEEECHHHHHHGGGSCHHHHHHHH HHHHTTCCC >ss_pred CCCCCHHHHHHHHHCCCEEECCCEEEEEECCCCCCCEEEEEEECCCHHHHHHHHHHHHHHHHHHHHHHHCCCCCEEEEEECCCCCCCCCCCCHHHHHHHH HHHHHHHCC >ss_conf 9899889999999869887689789999838999857999991545158888899999999999978607898779999724422122104499999999 999997159 >Consensus eRLkxxxdFxxvxxxgxxxxxxxxxlxxxxxxxxxxRxGxxvsKKvgxAVxRNriKRxlRexxrxxxxxlxxxxdivvixrxxxxxxxxxxxxxxlxxxl xxlxkkixg >d1nz0a_ d.14.1.2 (A:) RNase P protein {Thermotoga maritima [TaxId: 2336]} ERLRLRRDFLLIFKEGKSLQNEYFVVLFRKNGMDYSRLGIVVKRKFGKATRRNKLKRWVREIFRRNKGVIPKGFDIVVIPRKKLSEEFERVDFWTVREKL LNLLKRIEG >gi|108802371|ref|YP_642568.1|(7-116:118) ribonuclease P [Mycobacterium sp. MCS] gi|119866064|ref|YP_936016.1| ribonuclease P [Mycobacterium sp. KMS] gi|126438351|ref|YP_001074042.1| ribonuclease P [Mycobacterium sp. JLS] gi|123177783|sp|Q1B0S2.1|RNPA_MYCSS RecName: Full=Ribonuclease P protein component; Short=RNaseP protein; Short=RNase P protein; AltName: Full=Protein C5 gi|166226724|sp|A3Q8S4.1|RNPA_MYCSJ RecName: Full=Ribonuclease P protein component; Short=RNaseP protein; Short=RNase P protein; AltName: Full=Protein C5 gi|166226725|sp|A1U8R8.1|RNPA_MYCSK RecName: Full=Ribonuclease P protein component; Short=RNaseP protein; Short=RNase P protein; AltName: Full=Protein C5 gi|108772790|gb|ABG11512.1| ribonuclease P protein component [Mycobacterium sp. MCS] gi|119692153|gb|ABL89226.1| ribonuclease P protein component [Mycobacterium sp. KMS] gi|126238151|gb|ABO01552.1| ribonuclease P protein component [Mycobacterium sp. JLS] E=3e-08 s/c=0.55 id=17% cov=100% -RMTRSTEFSTTVSKGVRSAQPDLVLHMANvlDDPSGPRVGLVVAKSVGNAVVRHRVSRRLRHSVHPMLDELQPGHRLVIRALPGAASATSARLHQELSA ALRRARPRVEA >gi|227373914|ref|ZP_03857386.1|(6-99:111) ribonuclease P protein component [Thermobaculum terrenum ATCC BAA-798] gi|227062537|gb|EEI01571.1| ribonuclease P protein component [Thermobaculum terrenum ATCC BAA-798] E=3e-06 s/c=0.57 id=23% cov=87% -RLTSSKDWKEVRTRGRCSRSSFATICVLFEGESE-KFGFAAAKSIGSVAKRNRAKRRLREAFRQTYKFGSKPCLVIAIA----GPECLTMDFQELKSKL --------- >gi|124010240|ref|ZP_01694895.1|(9-122:122) ribonuclease P protein component [Microscilla marina ATCC 23134] gi|123983732|gb|EAY24164.1| ribonuclease P protein component [Microscilla marina ATCC 23134] E=8e-05 s/c=0.43 id=24% cov=99% ERLKSKKIIQSLFPKGKDAFVYPIKvkyILHPTPSNTPPQVLFTVPKRtFKRAVDRNAIKRLLKEAYRLNKHLLhdeAGSYKIAYIAFVYIAK--EKLPF DTIERKTISVFERLKG >gi|139352214|gb|ECE59672.1|(37-150:150) hypothetical protein GOS_6065400 [marine metagenome] gi|142774203|gb|EDA48250.1| hypothetical protein GOS_1993299 [marine metagenome] gi|139024765|gb|ECC88500.1| hypothetical protein GOS_5642689 [marine metagenome] gi|139647524|gb|ECG49761.1| hypothetical protein GOS_5517516 [marine metagenome] E=0.0002 s/c=0.42 id=21% cov=96% ESLKKSSHFGTVLKN-RVINNDFYTIYRKKNfikkasNEKKLYISFVMKKKVGNAVKRNRIKRKLKgvvQKMLKINNSINLNYTYVIFGKEKIYSEHSNS LFKNMEKSFNKINK---- >gi|137813163|gb|EBW14305.1|(5-114:118) hypothetical protein GOS_6793674 [marine metagenome] gi|143750626|gb|EDG59861.1| hypothetical protein GOS_754256 [marine metagenome] E=2e-12 s/c=0.68 id=24% cov=99% KRMTKRGDFLRAQQGNIKYITSSVVIQLIPNDIQgkfSTRVGFTASKKIGNAVKRNYAKRLMRSLVYRQSNELASSFDYVFIARQAILNKKFYLIESEIM RVLKHFNKNI-- >gi|148654187|ref|YP_001281280.1|(10-116:130) ribonuclease P protein component [Psychrobacter sp. PRwf-1] gi|229470482|sp|A5WI39.1|RNPA_PSYWF RecName: Full=Ribonuclease P protein component; Short=RNaseP protein; Short=RNase P protein; AltName: Full=Protein C5 gi|148573271|gb|ABQ95330.1| ribonuclease P protein component [Psychrobacter sp. PRwf-1] E=1e-11 s/c=0.67 id=24% cov=97% KRLLKPAEFKPVFNQPlFKVHQTHFMAFAYDSDHLQARLGMAItKKKIPTAVARNTIKRIIREQFRHTHAQLPA-LDVVFILKKSTKALSNEQMRQEISD ILSKVISK--- >gi|142801636|gb|EDA68688.1|(13-118:120) hypothetical protein GOS_1956086 [marine metagenome] E=4e-05 s/c=0.48 id=23% cov=95% --LKVNSSTIKILNNKPVYNSKILKLYTIPNSEDGPRLAIQITKRaIRLAVTRNLVRRKIKEDFRANYAEIAKHDCLLVISSKisSAKHEISDILMQEWK QSLKSLEK---- >gi|143373151|gb|EDE62902.1|(90-193:197) hypothetical protein GOS_1097530 [marine metagenome] E=0.0003 s/c=0.46 id=21% cov=95% -RLSRSHEFQRLRREGTRVRSGYLwCVMLQDPSLPGPAVAFAIGRPFGSAVRRNRLRRQLRSILSDRESAMGGG--MFLIGVNNPHRDLPMPSFAQLTHD IDEILNK--- # NULL 3706 5728 4211 4064 4839 3729 4763 4308 4069 3323 5509 4640 4464 4937 4285 4423 3815 3783 6325 4665 HMM A C D E F G H I K L M N P Q R S T V W Y M->M M->I M->D I->M I->I D->M D->D Neff Neff_I Neff_D 0 * * 0 * 0 * * * * E 1 * * 3666 685 * * * * 3233 * * * * 2375 * * * * * * 1 0 * * * * * * 5719 0 0 R 2 * * * * * * * * 3316 * * * * * 236 5237 5380 * * * 2 0 * * * * * * 6994 0 0 L 3 * 6574 * * * * * 2356 * 473 4996 * * * * * * 4558 * * 3 0 * * * * * * 7391 0 0 R 4 * * * * * * 5639 6251 1360 3333 * 5676 6094 6969 2163 4989 2838 4943 * 6834 4 0 * * * * * * 7393 0 0 L 5 5629 7336 4848 6897 * 4610 5595 7385 1765 5021 * 3585 * 5920 2644 2338 4201 6406 * 6146 5 0 * * * * * * 7390 0 0 R 6 4252 * 5737 * * 5606 4970 6803 2491 * * 2887 4068 5200 1911 2553 5003 * * * 6 10 * 7206 * * * * 7448 0 0 R 7 2673 * 4397 3480 6550 4923 5155 5910 2397 6402 * 3943 4811 4763 3991 2901 5091 5025 6070 7170 7 0 * * * * * 0 7446 0 1000 D 8 5360 7051 1196 1846 * 5300 5914 5305 4655 7198 * 5611 * 4335 5686 4980 7208 6400 * * 8 0 * * * * 0 * 7458 0 1000 F 9 * * * * 533 * * 2431 * 6154 * * * * * * 6438 6621 6924 3651 9 0 * * * * * * 7466 0 0 L 10 4456 * 3067 3476 5755 6957 * 4794 3135 3456 * 5007 * 2619 3333 3381 4151 4957 * * 10 0 * * * * * * 7466 0 0 L 11 2543 7208 5503 3923 6054 6775 4777 5661 3786 3613 7225 4637 * 4581 2233 3328 4100 5435 * 5915 11 0 * * * * * * 7466 0 0 I 12 3605 5269 * * 5709 * * 2412 * 2345 6172 * * * * 6051 5239 1208 * * 12 44 * 5041 * * * * 7466 0 0 F 13 5475 * * * 1385 * 6216 3649 4835 4011 6070 5660 * 5817 3005 5687 4379 4900 7163 3066 13 18 7263 7329 0 * 0 * 7441 1000 2707 K 14 4208 * 3830 4104 * 4988 7075 * 1862 5994 * 3457 * 3376 2729 3252 5261 6342 * 7320 14 0 * * * * 0 * 7466 0 1000 E 15 4078 7029 5059 3108 5788 4177 5026 * 2435 4936 * 2852 * 4071 4463 2523 4379 * * * 15 21 * 6088 * * * * 7471 0 0 G 16 4981 7049 * * * 621 6895 * 3332 * * 4776 4667 6498 4167 4529 5885 * * * 16 36 5354 * 633 1494 0 * 7460 2478 1566 K 17 4883 6250 5598 5766 4422 6831 7214 4755 1736 4393 * 4310 5785 3296 2501 4707 5014 4488 * 7353 17 30 5598 * 0 * * * 7471 1803 0 S 18 4736 5381 * * 4170 6359 6268 7432 1880 7067 * * 6292 6153 1739 3061 4061 4268 * 6083 18 11 7070 * 0 * * * 7471 1000 0 L 19 3827 5150 * 7371 2969 6830 5744 2602 5043 3026 6370 7094 7129 6415 5152 4444 6215 2584 5332 3251 19 0 * * * * * * 7476 0 0 Q 20 3552 7620 7256 6457 4192 4305 3443 5303 3282 * * 3788 5746 5029 3211 2435 4567 3844 * 4649 20 0 * * * * * * 7476 0 0 N 21 4393 4857 5147 4868 7364 2816 6927 5050 5266 5591 7242 2976 7129 5410 6160 1813 2880 5876 * 7290 21 0 * * * * * * 7476 0 0 E 22 3280 * 4278 4430 5740 3180 5088 * 2383 6332 * 4766 3152 4940 3182 3259 5598 * * 5686 22 22 6033 * 0 * * * 7476 1602 0 Y 23 6641 6326 4425 5888 3135 3553 3577 5899 7170 3636 5723 3027 4056 7374 4964 3254 5038 5356 6041 3152 23 0 * * * * * * 7476 0 0 F 24 4711 6322 * * 1747 7184 * 3299 * 1569 4287 * * 7127 * 7492 * 3678 6041 4361 24 19 6269 * 0 * * * 7476 1689 0 V 25 6451 6058 6690 6991 5794 5635 6467 2578 5182 3349 4560 5284 * 6876 4056 4762 2535 2040 * 5371 25 21 6108 * 2113 379 * * 7476 1642 0 V 26 4572 5454 * * 4037 5513 * 2414 * 1466 4000 * * 5807 * 7066 7335 2344 * 6415 26 62 4570 * 764 1283 * * 7476 3186 0 L 27 6010 6145 7004 * 2814 6333 3740 5105 4209 3063 5604 4498 * 4081 4501 6072 * 4270 6621 1809 27 23 6013 * 0 * * * 7476 1648 0 F 28 2808 6415 * 6815 2751 6321 5957 3751 * 3562 7067 * * 7352 5566 4816 5251 2854 4565 2162 28 44 5051 * 3151 172 * * 7476 2943 0 R 29 3108 4836 6977 4937 6641 7253 7170 4077 2980 2356 5331 6514 6672 4278 2549 5171 5850 4635 7274 4514 29 86 4112 * 1919 443 * * 7476 3970 0 K 30 4165 * 3471 3414 4579 5912 6368 6636 2358 5494 * 5005 2117 4324 4267 4431 5546 5787 * 6268 30 53 5647 5964 1294 756 * * 7476 2116 0 N 31 5878 6108 4355 4797 6327 4248 6088 5613 4702 4875 7418 1443 4406 6271 4848 3154 3221 5458 * * 31 73 4338 * 1975 423 * 0 7465 3741 1681 G 32 4956 7011 2541 2822 7493 3181 5797 * 4081 6977 6995 2846 3900 4434 4237 3422 5768 7324 7228 6920 32 47 5740 6220 2020 408 0 * 7465 2095 1681 M 33 3501 * 3506 3268 * 4424 4989 4922 4214 2386 7682 5111 6161 3681 3886 4094 4814 3986 * 6267 33 65 4717 7352 892 1117 * 0 7472 3237 1687 D 34 3749 * 2305 3809 * 3730 6044 5710 3141 4967 7092 3789 3734 3989 5090 3315 4560 7197 * * 34 51 4854 * 1761 504 556 1644 7488 3008 2200 Y 35 4165 5046 4081 3677 4257 3988 3338 4277 4868 4802 6453 3746 4309 4211 6438 3580 4220 5522 7658 3737 35 57 5803 5601 2461 289 0 * 7491 2277 1000 S 36 3328 5467 * * 4492 5491 6172 4349 * 3513 * 3958 2158 * 7285 2386 3173 4984 5264 7385 36 128 3670 7272 1748 510 568 1618 7483 4442 2237 R 37 5941 * * 5326 5804 6631 4855 6094 3182 7050 * 6184 * 3865 616 6060 7395 * * 6978 37 24 5914 * 2823 220 1000 1000 7479 2153 1679 L 38 5239 7263 * * 2762 6626 * 2294 * 1813 4382 * * * 6920 * 7065 2332 * 4094 38 9 7309 * 2000 415 0 * 7487 1000 1000 G 39 2604 * * * 7163 475 * 6631 * 4656 6789 * * * * 4631 * 6651 * * 39 0 * * * * * * 7492 0 0 I 40 7369 6003 * * 1781 * * 1989 * 2547 5634 * * * * 6631 6371 2385 * 5025 40 9 7259 * 1000 1000 * * 7492 1000 0 V 41 2747 * * * * 6647 * 2549 6230 7132 * 7102 * 6499 * 1986 2338 2464 * * 41 8 * 7547 * * * * 7492 0 0 V 42 2466 * * * 5028 * * 2469 * 6393 6184 * * * * 5451 3766 1042 * * 42 19 6280 * 0 * 0 * 7487 1631 1000 K 43 3303 * * * * 2871 7099 * 4340 * * 5505 3201 7339 5582 1165 3396 7225 * * 43 35 5369 * 0 * * * 7492 2389 0 R 44 7314 * * * * 6990 * * 402 * * 7428 * 7319 2466 5080 * 7281 * * 44 42 5133 * 0 * * * 7492 2663 0 K 45 4634 * 7023 * * 7138 6995 5772 676 * * 4634 7034 7428 2555 4858 6276 5527 * * 45 253 2635 * 0 * * * 7492 5576 0 F 46 6288 5620 * * 2555 * * 1998 7157 3386 5482 6216 7084 6689 6995 5820 4089 1826 * 5360 46 81 4194 * 0 * * * 7492 3874 0 G 47 4498 7127 6879 5846 7077 878 5062 * 2990 6647 * 5860 4731 * 3872 4266 5904 7075 7339 * 47 67 4469 * 0 * * * 7492 2690 0 K 48 5406 5805 6577 * * 4193 6139 * 1845 3707 5964 1784 * * 3451 3320 5251 * * * 48 111 3754 * 0 * * * 7492 4241 0 A 49 221 * * * * * * * * * * * * * * 3225 6832 5242 * * 49 0 * * * * * * 7492 0 0 T 50 6076 7163 * * 6372 * 4056 5488 * * * 5595 6020 * 5772 6113 4292 422 * 5825 50 0 * * * * * * 7492 0 0 R 51 4478 6343 3322 3229 5357 4672 6500 4428 2657 5349 6135 6397 * 4047 3478 5724 4008 2763 6334 6066 51 0 * * * * * * 7492 0 0 R 52 * * * * * * * * 7084 * * 5772 * * 38 * * * * * 52 0 * * * * * * 7492 0 0 N 53 6157 * * * * * 3943 * * * * 172 * 7095 5772 * * 6981 * * 53 0 * * * * * * 7492 0 0 K 54 5772 * * 6391 5414 7549 6125 * 2272 3177 * 7468 * 5771 955 5700 7170 * 6981 4832 54 0 * * * * * * 7492 0 0 L 55 3135 5307 * * 4045 * * 1574 7032 2851 5087 * * * 5772 7138 5325 2256 7208 5482 55 0 * * * * * * 7492 0 0 K 56 6023 * * * * * * * 494 * * * * 6879 2195 5154 5664 * * * 56 13 * 6832 * * * * 7492 0 0 R 57 * * * * * * * * * * * * * * 0 * * * * * 57 0 * * * * * 0 7488 0 1000 W 58 * * * * * * 5518 3041 3853 2401 * * * 2778 1605 6390 7397 3754 5291 7365 58 0 * * * * * 0 7488 0 1000 V 59 4705 * * * 5082 7233 * 2083 * 1514 3002 * * * 5705 6310 5017 2719 * * 59 0 * * * * 0 * 7488 0 1000 R 60 5772 * * * 7272 * * * 2370 * 7215 * * * 399 * 6631 * * 7238 60 19 6261 * 1760 505 * * 7492 1554 0 E 61 2866 * 5845 838 * 6522 4252 * * 5772 6420 5373 * 5985 6832 3040 * 5947 * 7373 61 0 * * * * * * 7492 0 0 I 62 1888 4823 5781 * 4983 6231 7269 2271 6990 3103 6393 7093 * 6592 * 3765 4358 3353 5845 5243 62 0 * * * * * * 7492 0 0 F 63 3766 7037 * * 1528 7107 * 3071 7469 3256 4536 * * * 5207 5665 7265 2638 * 3671 63 45 6299 5774 1578 589 * * 7492 1668 0 R 64 5588 * 6332 5446 6189 * 4851 * 4150 4039 7215 4813 * 5227 640 5668 5308 7264 * 5940 64 36 5834 7085 613 1531 559 1638 7488 1940 2136 R 65 4462 * 3919 2989 * 4881 4577 4328 2755 2532 6395 5060 5147 3649 4041 5342 3991 5815 * * 65 59 5236 6187 793 1242 1030 971 7481 2637 1652 N 66 5272 7256 7189 5685 4908 5454 2936 3519 4605 2499 5507 2355 * 4026 4786 4227 4695 5302 * 5894 66 61 5375 5863 378 2118 * 0 7466 2670 1950 K 67 3801 6504 7302 4300 5631 4708 6274 4053 2788 2407 * 5200 5320 3019 3741 4434 7430 4826 7243 4296 67 67 4951 6247 1713 525 0 * 7467 2937 3128 G 68 3680 7319 3291 4311 4493 4065 3288 7244 3268 4668 6135 3127 3413 4417 6827 3566 5141 6785 * 7175 68 69 6607 4784 0 * 931 1073 7492 1611 1652 V 69 6172 7396 4209 3099 4614 5168 5723 4374 3422 3192 6800 3752 6176 3321 3161 3703 5502 4786 * 5214 69 51 5888 5824 1692 534 1593 581 7546 1626 3288 I 70 4487 6943 * 6723 3409 4844 6069 2220 5386 1342 5741 7458 7375 7023 * 6598 5522 4635 5578 5082 70 126 6093 3858 1284 763 816 1211 7543 1586 3400 P 71 4082 5398 4103 5181 * 5989 5560 5867 2616 5000 * 3398 2179 6050 3807 3802 4198 4410 * 7047 71 77 6343 4650 0 * 132 3519 7434 1635 4545 K 72 3621 * 4557 4016 6085 4389 5676 5372 2976 4297 6587 3687 2363 3573 7001 3788 4136 7350 6712 6499 72 92 5761 4528 452 1895 525 1712 7469 2160 3480 G 73 4191 4380 4631 4456 * 1415 6437 * 4804 * * 2906 3650 * 5399 3210 5319 6646 * 6764 73 21 * 6084 * * 354 2200 7557 0 3899 F 74 4067 4365 5898 * 2920 5335 5298 3806 5766 3085 5709 6151 * 6674 6930 3986 4902 3403 4548 2323 74 65 5545 5469 835 1186 1014 986 7563 2237 2506 D 75 5293 6463 793 6348 * 5585 5052 * 5216 4300 6144 6319 * 4695 4740 4258 5310 * 7533 4071 75 42 5131 * 1537 610 244 2685 7477 2532 3293 I 76 7272 5226 * * 3126 7419 * 1735 * 2483 4576 7070 * * 7254 * * 2746 7087 2692 76 0 * * * * * 0 7489 0 1000 V 77 5631 6938 * 6383 4888 5878 * 2268 * 3273 7098 4819 7254 * * 6028 * 934 * 6678 77 14 * 6667 * * 0 * 7489 0 1000 V 78 5602 * * * 2448 * * 2267 * 2242 5003 * * * * * 5764 1716 6156 6815 78 66 7232 4704 2000 415 * 0 7461 1000 1000 I 79 * * 7197 * 4592 6600 6376 1365 5464 3060 4909 5942 * 6303 3454 5822 5796 2447 7023 5762 79 75 5848 4897 458 1877 * 0 7437 1634 3509 P 80 1445 7013 * * 4281 3123 * 6189 6553 4649 * * 3124 * * 4807 7162 2341 * 4651 80 58 * 4662 * * 3226 163 7526 0 4531 R 81 7217 * * * 4924 * 4450 5860 1612 3845 * 5260 * 5371 1483 5000 5944 5209 * 5777 81 23 * 5983 * * * 0 7488 0 5053 K 82 3537 * 6884 5364 * 4492 4870 * 1822 6565 5588 4130 2285 4508 4052 3988 5495 4767 * * 82 50 * 4866 * * 1028 972 7387 0 5318 K 83 4125 * 5406 4064 6461 2298 5676 5047 3002 5393 6948 3140 4866 6147 4203 3071 3653 5410 * * 83 97 * 3940 * * 1542 607 7530 0 4628 L 84 2582 4967 6819 6903 4291 6130 * 2525 4049 2867 4777 * 4853 6662 6916 4435 3778 3073 * 5640 84 125 * 3590 * * 1576 590 7449 0 5091 S 85 2482 * 4382 4719 5418 4757 4333 4370 3494 3258 5825 4247 * 5894 3863 4795 3654 4265 * 4057 85 101 * 3890 * * 3352 149 7458 0 5404 E 86 4235 * 3303 2339 5835 3738 5197 * 3397 4966 * 4169 3371 4660 4750 3464 4175 6794 * 5840 86 75 * 4311 * * 3002 192 7531 0 5742 E 87 2943 5836 3712 3131 5920 4954 7103 * 2818 3940 5983 4430 6587 4719 3709 2796 6043 4832 6649 7020 87 99 * 3908 * * 2224 348 7397 0 5947 F 88 3093 5990 3833 4481 4360 4744 5024 4816 3164 3749 7044 4677 4104 * 4547 2366 5794 * 6783 4469 88 54 * 4775 * * 1121 888 7388 0 5926 E 89 5163 5562 5233 3967 2888 5932 7084 5956 2604 3457 5424 4731 4966 5438 4858 3485 5398 4536 5035 3431 89 54 7230 5042 1000 1000 1948 433 7489 1000 5351 R 90 3648 6988 3805 4065 5532 4365 5715 3451 3290 3870 5814 3214 4164 4153 4862 4638 3727 4818 * 7204 90 34 * 5416 * * 1764 503 7401 0 5404 V 91 2617 * 4150 3358 5365 * 5778 3550 5147 2623 4971 4238 4671 4550 5489 3933 4244 4125 * * 91 26 * 5783 * * 995 1005 7432 0 5030 D 92 6223 6129 2134 3948 6202 6275 * 3857 4339 2831 * 4055 3503 6098 * 2731 4312 5501 * 6938 92 59 6380 5163 1000 1000 1471 645 7531 1000 4152 F 93 6173 7382 6141 5086 1678 * 5531 4634 4869 3785 4832 4434 * 5112 * 4182 6131 3810 5538 2450 93 0 * * * * 1279 766 7511 0 4178 W 94 2822 * 3631 3368 * 6761 4276 5465 2968 4561 7016 4646 6132 2885 4325 3177 4280 7181 7613 7370 94 8 * 7450 * * 261 2593 7450 0 3240 T 95 3768 7667 2625 1827 6303 * 7333 5181 3815 4471 5982 4684 * 3473 5029 4435 3776 6300 * 7009 95 0 * * * * 1028 972 7547 0 1634 V 96 5676 7085 * 5941 4953 7357 * 2267 5751 1224 4196 * * * * 6993 6118 2623 6462 6205 96 22 * 6023 * * 0 * 7547 0 1000 R 97 4617 5520 5689 2405 5265 7432 4634 6577 2111 3528 6239 4717 * 4289 3684 4126 4507 4410 * * 97 0 * * * * * 0 7525 0 1586 E 98 3321 * 5157 2833 * 6112 5574 5474 2020 5349 6217 3773 * 3248 3655 4352 4110 7114 * 5850 98 7 * 7676 * * * 0 7525 0 1586 K 99 2760 6302 2789 2494 7340 7103 5598 4057 4804 3791 * 3993 * 4021 5417 3012 7209 5122 * 6976 99 8 7499 * 1585 585 500 1771 7439 1000 2138 L 100 7350 6985 * * 2221 * 6581 3110 * 1028 3939 * * 7166 * * * 3966 7507 6256 100 0 * * * * * 0 7433 0 1000 L 101 3462 * 4032 3082 6340 4912 5674 3196 3215 2774 6758 4117 6570 4333 4815 4134 4569 4986 6829 * 101 0 * * * * * 0 7414 0 1000 N 102 4422 * 4513 3727 7394 4582 4143 6013 1871 6559 7135 3134 6050 4135 3214 4198 5349 * 7281 4509 102 18 6302 * 1796 490 * 0 7385 1603 1000 L 103 3217 6094 4948 5900 5113 6767 * 2750 4235 1181 5128 * * 7051 * 5402 4450 4567 * * 103 0 * * * * 0 * 7348 0 1000 L 104 3665 5998 * 5702 3058 5405 5030 2988 5427 1395 4429 5295 * * 6719 6121 5489 4910 5005 * 104 0 * * * * * * 7348 0 0 K 105 3545 * 6786 3676 * 6016 * 5388 1382 6093 * 4280 6668 3818 2685 4191 4903 7222 * 7195 105 13 6785 * 0 * * * 7313 1000 0 R 106 * * * 5015 * 5252 * * 1197 * * 4662 * 4081 1653 4350 4988 6703 * * 106 0 * * * * * * 7185 0 0 I 107 3288 * * 6727 5510 6742 * 1637 6671 1595 4881 * * * * 4152 5453 3817 * 6559 107 0 * * * * * * 7010 0 0 E 108 5307 * 4478 1678 * 5669 5870 * 1564 * * 5091 * 3564 2961 * * * * * 108 0 * * * * * * 6736 0 0 G 109 3641 * * * * 121 * * * * * * * * * * * * * * 109 0 * * 0 * * * 4412 0 0 // python-csb-1.2.3+dfsg.orig/csb/test/data/test.fa0000666000000000000000000000067712266476574020146 0ustar rootroot>gi|148654187 ribonuclease P protein component KRLLKPAEFKPVFNQPlFKVHQTHFMAFAYDSDHLQARLGMAItKKKIPTAVARNTIKRIIREQFRHTHAQLPALDVVF ILKKSTKALSNEQMRQEISDILSKVISK >gi|142801636|gb|EDA68688.1 hypothetical protein GOS_1956086 LKVNSSTIKILNNKPVYNSKILKLYTIPNSEDGPRLAIQITKRaIRLAVTRNLVRRKIKEDFRANYAEIAKHDCLLVIS SKisSAKHEISDILMQEWKQSLKSLEK >gi|143373151 RLSRSHEFQRLRREGTRVRSGYLwCVMLQDPSLPGPAVAFAIGRPFGSAVRRNRLRRQLRSILSDRESAMGGGMFLIGV NNPHRDLPMPSFAQLTHDIDEILNKpython-csb-1.2.3+dfsg.orig/csb/test/data/modified.pdb0000666000000000000000000000243612266476574021121 0ustar rootrootHEADER . 12-Mar-13 TEST COMPND 1 MOL_ID: 1; COMPND 2 MOLECULE: HYPOTHETICAL PROTEIN RV0983; COMPND 3 CHAIN: A; SEQRES 1 A 20 MET PRO PRO GLY SER VAL GLU GLN VAL ALA ALA LYS VAL SEQRES 2 A 20 VAL PRO SER VAL VAL MSE ATOM 95 N MSE A 21 55.075 23.677 19.139 1.00 33.35 N ATOM 96 CA MSE A 21 54.672 23.803 17.741 1.00 37.62 C ATOM 97 C MSE A 21 54.539 22.403 17.111 1.00 35.23 C ATOM 98 O MSE A 21 55.344 21.485 17.419 1.00 34.50 O ATOM 99 CB MSE A 21 55.662 24.626 16.915 1.00 34.96 C ATOM 100 CG MSE A 21 55.211 24.834 15.458 1.00 34.65 C ATOM 101 SE MSE A 21 56.402 26.367 14.841 1.00 52.51 Se ATOM 102 CE MSE A 21 56.143 26.398 12.634 1.00 50.46 C TER END python-csb-1.2.3+dfsg.orig/csb/test/data/1nz9.pdb0000666000000000000000000051646312266476572020152 0ustar rootrootHEADER TRANSCRIPTION 17-FEB-03 1NZ9 TITLE SOLUTION STRUCTURE OF THE N-UTILISATION SUBSTANCE G (NUSG) TITLE 2 C-TERMINAL (NGC) DOMAIN FROM THERMUS THERMOPHILUS COMPND MOL_ID: 1; COMPND 2 MOLECULE: TRANSCRIPTION ANTITERMINATION PROTEIN NUSG; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: C-TERMINAL (NGC) DOMAIN; COMPND 5 SYNONYM: N-UTILISATION SUBSTANCE G; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 274; SOURCE 4 GENE: NUSG; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET15B KEYWDS TRANSCRIPTION ELONGATION, TERMINATION, ANTITERMINATION, KEYWDS 2 RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE, RSGI, KEYWDS 3 STRUCTURAL GENOMICS EXPDTA SOLUTION NMR NUMMDL 31 AUTHOR P.REAY,K.YAMASAKI,T.TERADA,S.KURAMITSU,M.SHIROUZU, AUTHOR 2 S.YOKOYAMA,RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE AUTHOR 3 (RSGI) REVDAT 3 24-FEB-09 1NZ9 1 VERSN REVDAT 2 20-JUL-04 1NZ9 1 JRNL REVDAT 1 06-APR-04 1NZ9 0 JRNL AUTH P.REAY,K.YAMASAKI,T.TERADA,S.KURAMITSU,M.SHIROUZU, JRNL AUTH 2 S.YOKOYAMA JRNL TITL STRUCTURAL AND SEQUENCE COMPARISONS ARISING FROM JRNL TITL 2 THE SOLUTION STRUCTURE OF THE TRANSCRIPTION JRNL TITL 3 ELONGATION FACTOR NUSG FROM THERMUS THERMOPHILUS JRNL REF PROTEINS V. 56 40 2004 JRNL REFN ISSN 0887-3585 JRNL PMID 15162485 JRNL DOI 10.1002/PROT.20054 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 1.1 REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- REMARK 3 KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ, REMARK 3 RICE,SIMONSON,WARREN REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: 566 UNAMBIGUOUS NOE DISTANCE REMARK 3 RESTRAINTS, 52 HYDROGEN BOND RESTRAINTS, 46 HN-N DIPOLAR REMARK 3 COUPLINGS, NO RESONANCES WERE ASSIGNED FOR ALA 127 REMARK 4 REMARK 4 1NZ9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 21-FEB-03. REMARK 100 THE RCSB ID CODE IS RCSB018378. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 318 REMARK 210 PH : 5.5 REMARK 210 IONIC STRENGTH : 50MM PHOSPAHTE, 100MM KCL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 2MM NUSG C-DOMAIN, 50MM REMARK 210 PHOSPHATE BUFFER, 100MM KCL, REMARK 210 95% H2O, 5% D2O; 2MM 15N NUSG REMARK 210 C-DOMAIN, 50MM PHOSPHATE REMARK 210 BUFFER, 100MM KCL, 95% H2O, 5% REMARK 210 D2O; 2MM 15N NUSG C-DOMAIN, REMARK 210 50MM PHOSPHATE BUFFER, 100MM REMARK 210 KCL, 100% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, HSQC, HMQC-J REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 750 MHZ REMARK 210 SPECTROMETER MODEL : DMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 2.6, ANSIG 3.3, CNS REMARK 210 1.1 REMARK 210 METHOD USED : SIMULATED ANNEALING, REMARK 210 MOLECULAR DYNAMICS, TORSION REMARK 210 ANGLE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 90 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 31 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST REMARK 210 ENERGY, NONE WITH DISTANCE REMARK 210 VIOLATIONS > 0.2 ANGSTROMS, REMARK 210 NONE WITH DIHEDRAL ANGLE REMARK 210 RESTRAINT VIOLATIONS > 2 REMARK 210 DEGREES REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: MODEL 31 IS THE MINIMIZED AVERAGE STRUCTURE REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 1 SER A 141 -164.18 -160.43 REMARK 500 1 ALA A 145 39.69 -79.14 REMARK 500 1 ASP A 146 34.87 -160.70 REMARK 500 1 THR A 172 91.17 -160.02 REMARK 500 2 GLN A 128 158.81 60.51 REMARK 500 2 SER A 141 -164.69 -160.44 REMARK 500 2 ALA A 145 35.67 -82.38 REMARK 500 2 ASP A 146 35.63 -160.96 REMARK 500 2 THR A 152 -60.47 -105.22 REMARK 500 2 ARG A 158 -50.10 -160.08 REMARK 500 2 PHE A 168 79.43 43.52 REMARK 500 2 ARG A 170 109.21 -160.13 REMARK 500 3 SER A 141 -165.14 -160.11 REMARK 500 3 ALA A 145 36.87 -77.48 REMARK 500 3 ASP A 146 34.41 -161.05 REMARK 500 3 ARG A 158 -44.16 -160.07 REMARK 500 4 GLN A 128 74.57 60.07 REMARK 500 4 ALA A 145 50.71 -69.63 REMARK 500 4 ASP A 146 31.37 -160.61 REMARK 500 4 ARG A 158 -45.25 -159.96 REMARK 500 4 PHE A 168 -72.49 65.86 REMARK 500 4 THR A 172 81.30 -159.99 REMARK 500 4 LEU A 176 -158.96 -124.27 REMARK 500 5 ALA A 145 39.22 -80.42 REMARK 500 5 ASP A 146 31.57 -160.78 REMARK 500 5 THR A 152 -55.54 -137.55 REMARK 500 5 PHE A 168 76.86 -166.37 REMARK 500 5 THR A 172 84.21 -159.74 REMARK 500 6 GLN A 128 140.86 63.44 REMARK 500 6 SER A 141 -165.42 -160.22 REMARK 500 6 ALA A 145 38.44 -80.53 REMARK 500 6 ASP A 146 36.98 -161.03 REMARK 500 6 VAL A 151 105.95 -56.98 REMARK 500 7 VAL A 129 31.12 -98.64 REMARK 500 7 ASP A 135 -176.08 -57.91 REMARK 500 7 SER A 141 -163.50 -160.50 REMARK 500 7 ALA A 145 37.68 -79.53 REMARK 500 7 ASP A 146 32.05 -160.91 REMARK 500 7 ARG A 158 -45.17 -159.86 REMARK 500 7 LEU A 176 -159.18 -137.54 REMARK 500 8 ALA A 145 46.93 -69.82 REMARK 500 8 ASP A 146 32.19 -160.71 REMARK 500 8 ILE A 167 -66.83 -136.29 REMARK 500 8 PHE A 168 55.57 -91.46 REMARK 500 8 PRO A 173 83.37 -66.77 REMARK 500 9 ALA A 145 39.49 -67.82 REMARK 500 9 ASP A 146 31.23 -160.89 REMARK 500 9 ARG A 158 -60.16 -103.80 REMARK 500 10 GLN A 128 97.81 -166.32 REMARK 500 10 ALA A 145 47.63 -69.65 REMARK 500 10 ASP A 146 32.34 -160.79 REMARK 500 10 ARG A 158 -67.21 -97.37 REMARK 500 10 PRO A 173 90.16 -56.23 REMARK 500 11 SER A 141 -166.40 -160.02 REMARK 500 11 ALA A 145 36.48 -75.30 REMARK 500 11 ASP A 146 34.13 -161.16 REMARK 500 11 THR A 172 88.41 -157.14 REMARK 500 11 LEU A 176 -160.41 -126.94 REMARK 500 12 GLN A 128 162.59 60.49 REMARK 500 12 ALA A 145 46.58 -70.06 REMARK 500 12 ASP A 146 30.82 -160.56 REMARK 500 12 THR A 152 -68.92 -100.74 REMARK 500 12 ARG A 158 -44.25 -158.60 REMARK 500 12 ILE A 167 53.47 -102.69 REMARK 500 12 PHE A 168 96.49 65.67 REMARK 500 12 ARG A 170 86.07 -154.44 REMARK 500 12 THR A 172 93.30 -160.00 REMARK 500 13 ALA A 145 45.21 -70.02 REMARK 500 13 ASP A 146 31.74 -160.69 REMARK 500 13 PHE A 168 70.39 62.29 REMARK 500 13 THR A 172 97.80 -160.09 REMARK 500 14 GLN A 128 30.71 -98.91 REMARK 500 14 SER A 141 -167.85 -160.18 REMARK 500 14 ALA A 145 38.22 -80.69 REMARK 500 14 ASP A 146 32.63 -160.84 REMARK 500 14 ARG A 158 -62.42 -98.49 REMARK 500 14 PRO A 173 87.18 -66.88 REMARK 500 15 SER A 141 -165.52 -160.13 REMARK 500 15 ALA A 145 38.91 -81.13 REMARK 500 15 ASP A 146 36.49 -160.97 REMARK 500 15 PHE A 168 86.15 -171.18 REMARK 500 16 GLN A 128 -57.92 -159.34 REMARK 500 16 VAL A 129 -43.58 -158.09 REMARK 500 16 ALA A 130 -172.26 -55.93 REMARK 500 16 SER A 141 -165.13 -160.35 REMARK 500 16 ALA A 145 38.06 -78.75 REMARK 500 16 ASP A 146 36.60 -160.89 REMARK 500 17 GLN A 128 51.84 -97.98 REMARK 500 17 SER A 141 -164.57 -160.11 REMARK 500 17 ALA A 145 37.85 -78.86 REMARK 500 17 ASP A 146 36.00 -161.08 REMARK 500 17 GLU A 157 -73.30 -58.70 REMARK 500 17 LEU A 176 -159.52 -137.33 REMARK 500 18 GLN A 128 172.23 60.65 REMARK 500 18 ASP A 135 -178.85 -55.48 REMARK 500 18 ALA A 145 49.68 -70.31 REMARK 500 18 ASP A 146 32.63 -160.69 REMARK 500 18 PHE A 168 -77.71 64.97 REMARK 500 18 THR A 172 113.80 -160.06 REMARK 500 19 SER A 141 -164.10 -160.45 REMARK 500 19 ALA A 145 39.44 -80.58 REMARK 500 19 ASP A 146 34.69 -160.74 REMARK 500 19 VAL A 151 99.84 -60.20 REMARK 500 19 LEU A 176 -159.76 -137.16 REMARK 500 20 GLN A 128 95.18 -169.54 REMARK 500 20 SER A 141 -163.55 -160.42 REMARK 500 20 ALA A 145 39.85 -82.49 REMARK 500 20 ASP A 146 35.97 -160.81 REMARK 500 20 ILE A 167 -67.00 -91.80 REMARK 500 20 THR A 172 112.39 -160.11 REMARK 500 20 LEU A 176 -159.87 -137.45 REMARK 500 21 ASP A 135 -168.59 -58.00 REMARK 500 21 SER A 141 -164.43 -160.24 REMARK 500 21 ALA A 145 37.51 -80.53 REMARK 500 21 ASP A 146 35.60 -161.08 REMARK 500 21 ILE A 167 -62.73 -102.85 REMARK 500 21 PHE A 168 59.51 -146.30 REMARK 500 21 VAL A 182 -150.58 -133.34 REMARK 500 22 ASP A 146 32.21 -160.68 REMARK 500 22 PHE A 168 99.18 63.99 REMARK 500 23 GLN A 128 37.13 -162.57 REMARK 500 23 SER A 141 -164.57 -160.23 REMARK 500 23 ALA A 145 37.26 -78.48 REMARK 500 23 ASP A 146 32.80 -161.11 REMARK 500 24 ALA A 130 -70.65 -62.04 REMARK 500 24 SER A 141 -164.15 -160.40 REMARK 500 24 ALA A 145 39.87 -82.60 REMARK 500 24 ASP A 146 36.22 -160.77 REMARK 500 24 PHE A 168 -79.91 62.82 REMARK 500 25 SER A 141 -163.48 -160.44 REMARK 500 25 ALA A 145 38.95 -83.29 REMARK 500 25 ASP A 146 36.50 -160.80 REMARK 500 25 PRO A 173 104.27 -58.74 REMARK 500 26 ALA A 145 48.99 -70.36 REMARK 500 26 ASP A 146 29.91 -160.44 REMARK 500 26 ILE A 167 -46.29 -159.78 REMARK 500 26 PHE A 168 35.25 -97.58 REMARK 500 27 ALA A 145 48.39 -70.11 REMARK 500 27 ASP A 146 32.39 -160.72 REMARK 500 27 ARG A 158 -46.01 -138.07 REMARK 500 27 THR A 172 89.68 -150.66 REMARK 500 28 ALA A 130 -172.55 -61.96 REMARK 500 28 ALA A 145 41.84 -68.52 REMARK 500 28 ASP A 146 32.78 -160.95 REMARK 500 28 ARG A 158 -45.06 -160.00 REMARK 500 28 PHE A 168 78.54 -172.82 REMARK 500 28 THR A 172 89.84 -160.08 REMARK 500 29 ASP A 135 174.07 -56.26 REMARK 500 29 ALA A 145 45.21 -69.81 REMARK 500 29 ASP A 146 32.19 -160.69 REMARK 500 29 VAL A 151 96.84 -68.65 REMARK 500 30 GLN A 128 101.26 60.99 REMARK 500 30 VAL A 140 -71.49 -80.02 REMARK 500 30 SER A 141 -163.52 -160.50 REMARK 500 30 ALA A 145 31.52 -90.15 REMARK 500 30 ASP A 146 38.69 -161.26 REMARK 500 30 PHE A 168 38.92 -178.23 REMARK 500 31 GLN A 128 116.95 61.62 REMARK 500 31 SER A 141 -163.98 -160.83 REMARK 500 31 ALA A 145 40.40 -82.05 REMARK 500 31 ASP A 146 35.60 -161.40 REMARK 500 31 LEU A 176 -162.46 -125.02 REMARK 500 REMARK 500 REMARK: NULL REMARK 650 REMARK 650 HELIX REMARK 650 DETERMINATION METHOD: AUTHOR DETERMINED REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1NZ8 RELATED DB: PDB REMARK 900 N-TERMINAL (NGN) DOMAIN REMARK 900 RELATED ID: TTK003000790.2 RELATED DB: TARGETDB DBREF 1NZ9 A 127 184 UNP P35872 NUSG_THET8 127 184 SEQRES 1 A 58 ALA GLN VAL ALA PHE ARG GLU GLY ASP GLN VAL ARG VAL SEQRES 2 A 58 VAL SER GLY PRO PHE ALA ASP PHE THR GLY THR VAL THR SEQRES 3 A 58 GLU ILE ASN PRO GLU ARG GLY LYS VAL LYS VAL MET VAL SEQRES 4 A 58 THR ILE PHE GLY ARG GLU THR PRO VAL GLU LEU ASP PHE SEQRES 5 A 58 SER GLN VAL VAL LYS ALA HELIX 1 1 PHE A 178 GLN A 180 5 3 SHEET 1 A 5 GLU A 171 LEU A 176 0 SHEET 2 A 5 LYS A 160 THR A 166 -1 N VAL A 161 O LEU A 176 SHEET 3 A 5 THR A 148 ASN A 155 -1 N GLU A 153 O LYS A 162 SHEET 4 A 5 GLN A 136 VAL A 139 -1 N VAL A 137 O GLY A 149 SHEET 5 A 5 VAL A 181 LYS A 183 -1 O VAL A 182 N ARG A 138 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 MODEL 1 ATOM 1 N ALA A 127 -0.977 -18.702 -7.689 1.00 0.00 N ATOM 2 CA ALA A 127 -0.964 -17.865 -6.460 1.00 0.00 C ATOM 3 C ALA A 127 -0.949 -16.381 -6.809 1.00 0.00 C ATOM 4 O ALA A 127 0.035 -15.869 -7.342 1.00 0.00 O ATOM 5 CB ALA A 127 0.238 -18.217 -5.597 1.00 0.00 C ATOM 6 H1 ALA A 127 -1.616 -18.249 -8.374 1.00 0.00 H ATOM 7 H2 ALA A 127 -1.320 -19.647 -7.424 1.00 0.00 H ATOM 8 H3 ALA A 127 -0.005 -18.742 -8.055 1.00 0.00 H ATOM 9 HA ALA A 127 -1.858 -18.081 -5.894 1.00 0.00 H ATOM 10 HB1 ALA A 127 1.037 -18.585 -6.224 1.00 0.00 H ATOM 11 HB2 ALA A 127 -0.040 -18.979 -4.884 1.00 0.00 H ATOM 12 HB3 ALA A 127 0.573 -17.336 -5.069 1.00 0.00 H ATOM 13 N GLN A 128 -2.046 -15.696 -6.502 1.00 0.00 N ATOM 14 CA GLN A 128 -2.159 -14.269 -6.783 1.00 0.00 C ATOM 15 C GLN A 128 -2.735 -13.523 -5.585 1.00 0.00 C ATOM 16 O GLN A 128 -3.434 -14.107 -4.754 1.00 0.00 O ATOM 17 CB GLN A 128 -3.038 -14.038 -8.013 1.00 0.00 C ATOM 18 CG GLN A 128 -2.535 -14.743 -9.261 1.00 0.00 C ATOM 19 CD GLN A 128 -1.678 -13.845 -10.134 1.00 0.00 C ATOM 20 OE1 GLN A 128 -2.021 -12.689 -10.376 1.00 0.00 O ATOM 21 NE2 GLN A 128 -0.559 -14.376 -10.610 1.00 0.00 N ATOM 22 H GLN A 128 -2.797 -16.161 -6.078 1.00 0.00 H ATOM 23 HA GLN A 128 -1.168 -13.892 -6.984 1.00 0.00 H ATOM 24 HB2 GLN A 128 -4.035 -14.395 -7.801 1.00 0.00 H ATOM 25 HB3 GLN A 128 -3.080 -12.978 -8.216 1.00 0.00 H ATOM 26 HG2 GLN A 128 -1.945 -15.598 -8.965 1.00 0.00 H ATOM 27 HG3 GLN A 128 -3.384 -15.077 -9.838 1.00 0.00 H ATOM 28 HE21 GLN A 128 -0.351 -15.304 -10.375 1.00 0.00 H ATOM 29 HE22 GLN A 128 0.013 -13.818 -11.176 1.00 0.00 H ATOM 30 N VAL A 129 -2.438 -12.230 -5.499 1.00 0.00 N ATOM 31 CA VAL A 129 -2.928 -11.404 -4.403 1.00 0.00 C ATOM 32 C VAL A 129 -3.260 -9.994 -4.884 1.00 0.00 C ATOM 33 O VAL A 129 -2.635 -9.482 -5.812 1.00 0.00 O ATOM 34 CB VAL A 129 -1.896 -11.322 -3.260 1.00 0.00 C ATOM 35 CG1 VAL A 129 -0.605 -10.683 -3.746 1.00 0.00 C ATOM 36 CG2 VAL A 129 -2.468 -10.553 -2.077 1.00 0.00 C ATOM 37 H VAL A 129 -1.877 -11.823 -6.192 1.00 0.00 H ATOM 38 HA VAL A 129 -3.826 -11.862 -4.016 1.00 0.00 H ATOM 39 HB VAL A 129 -1.672 -12.326 -2.932 1.00 0.00 H ATOM 40 HG11 VAL A 129 -0.834 -9.790 -4.310 1.00 0.00 H ATOM 41 HG12 VAL A 129 -0.073 -11.381 -4.376 1.00 0.00 H ATOM 42 HG13 VAL A 129 0.011 -10.425 -2.897 1.00 0.00 H ATOM 43 HG21 VAL A 129 -2.172 -9.516 -2.144 1.00 0.00 H ATOM 44 HG22 VAL A 129 -2.091 -10.976 -1.157 1.00 0.00 H ATOM 45 HG23 VAL A 129 -3.546 -10.622 -2.090 1.00 0.00 H ATOM 46 N ALA A 130 -4.247 -9.376 -4.246 1.00 0.00 N ATOM 47 CA ALA A 130 -4.663 -8.026 -4.608 1.00 0.00 C ATOM 48 C ALA A 130 -3.820 -6.979 -3.887 1.00 0.00 C ATOM 49 O ALA A 130 -3.379 -6.001 -4.490 1.00 0.00 O ATOM 50 CB ALA A 130 -6.138 -7.827 -4.293 1.00 0.00 C ATOM 51 H ALA A 130 -4.707 -9.837 -3.514 1.00 0.00 H ATOM 52 HA ALA A 130 -4.528 -7.911 -5.673 1.00 0.00 H ATOM 53 HB1 ALA A 130 -6.459 -6.866 -4.667 1.00 0.00 H ATOM 54 HB2 ALA A 130 -6.285 -7.863 -3.223 1.00 0.00 H ATOM 55 HB3 ALA A 130 -6.715 -8.608 -4.763 1.00 0.00 H ATOM 56 N PHE A 131 -3.597 -7.192 -2.594 1.00 0.00 N ATOM 57 CA PHE A 131 -2.807 -6.266 -1.792 1.00 0.00 C ATOM 58 C PHE A 131 -2.118 -6.992 -0.642 1.00 0.00 C ATOM 59 O PHE A 131 -2.552 -8.065 -0.224 1.00 0.00 O ATOM 60 CB PHE A 131 -3.693 -5.146 -1.243 1.00 0.00 C ATOM 61 CG PHE A 131 -2.959 -3.857 -1.012 1.00 0.00 C ATOM 62 CD1 PHE A 131 -2.582 -3.058 -2.081 1.00 0.00 C ATOM 63 CD2 PHE A 131 -2.647 -3.442 0.273 1.00 0.00 C ATOM 64 CE1 PHE A 131 -1.908 -1.871 -1.871 1.00 0.00 C ATOM 65 CE2 PHE A 131 -1.972 -2.256 0.489 1.00 0.00 C ATOM 66 CZ PHE A 131 -1.602 -1.469 -0.586 1.00 0.00 C ATOM 67 H PHE A 131 -3.975 -7.990 -2.170 1.00 0.00 H ATOM 68 HA PHE A 131 -2.052 -5.833 -2.432 1.00 0.00 H ATOM 69 HB2 PHE A 131 -4.492 -4.953 -1.945 1.00 0.00 H ATOM 70 HB3 PHE A 131 -4.117 -5.463 -0.302 1.00 0.00 H ATOM 71 HD1 PHE A 131 -2.821 -3.371 -3.086 1.00 0.00 H ATOM 72 HD2 PHE A 131 -2.935 -4.057 1.112 1.00 0.00 H ATOM 73 HE1 PHE A 131 -1.619 -1.257 -2.711 1.00 0.00 H ATOM 74 HE2 PHE A 131 -1.735 -1.943 1.494 1.00 0.00 H ATOM 75 HZ PHE A 131 -1.074 -0.541 -0.419 1.00 0.00 H ATOM 76 N ARG A 132 -1.041 -6.399 -0.135 1.00 0.00 N ATOM 77 CA ARG A 132 -0.293 -6.990 0.968 1.00 0.00 C ATOM 78 C ARG A 132 0.370 -5.911 1.818 1.00 0.00 C ATOM 79 O ARG A 132 0.983 -4.981 1.293 1.00 0.00 O ATOM 80 CB ARG A 132 0.766 -7.956 0.433 1.00 0.00 C ATOM 81 CG ARG A 132 0.248 -9.370 0.223 1.00 0.00 C ATOM 82 CD ARG A 132 0.048 -10.095 1.546 1.00 0.00 C ATOM 83 NE ARG A 132 -1.278 -10.698 1.646 1.00 0.00 N ATOM 84 CZ ARG A 132 -1.590 -11.661 2.508 1.00 0.00 C ATOM 85 NH1 ARG A 132 -0.677 -12.135 3.345 1.00 0.00 N ATOM 86 NH2 ARG A 132 -2.822 -12.155 2.533 1.00 0.00 N ATOM 87 H ARG A 132 -0.745 -5.544 -0.509 1.00 0.00 H ATOM 88 HA ARG A 132 -0.989 -7.539 1.584 1.00 0.00 H ATOM 89 HB2 ARG A 132 1.129 -7.584 -0.513 1.00 0.00 H ATOM 90 HB3 ARG A 132 1.587 -7.996 1.133 1.00 0.00 H ATOM 91 HG2 ARG A 132 -0.698 -9.323 -0.296 1.00 0.00 H ATOM 92 HG3 ARG A 132 0.961 -9.918 -0.374 1.00 0.00 H ATOM 93 HD2 ARG A 132 0.794 -10.872 1.629 1.00 0.00 H ATOM 94 HD3 ARG A 132 0.175 -9.388 2.351 1.00 0.00 H ATOM 95 HE ARG A 132 -1.972 -10.367 1.038 1.00 0.00 H ATOM 96 HH11 ARG A 132 0.253 -11.769 3.331 1.00 0.00 H ATOM 97 HH12 ARG A 132 -0.917 -12.860 3.991 1.00 0.00 H ATOM 98 HH21 ARG A 132 -3.515 -11.802 1.905 1.00 0.00 H ATOM 99 HH22 ARG A 132 -3.057 -12.880 3.181 1.00 0.00 H ATOM 100 N GLU A 133 0.244 -6.043 3.136 1.00 0.00 N ATOM 101 CA GLU A 133 0.831 -5.080 4.060 1.00 0.00 C ATOM 102 C GLU A 133 2.340 -4.980 3.858 1.00 0.00 C ATOM 103 O GLU A 133 2.995 -5.958 3.500 1.00 0.00 O ATOM 104 CB GLU A 133 0.524 -5.476 5.505 1.00 0.00 C ATOM 105 CG GLU A 133 0.986 -6.878 5.865 1.00 0.00 C ATOM 106 CD GLU A 133 0.566 -7.290 7.262 1.00 0.00 C ATOM 107 OE1 GLU A 133 0.546 -6.418 8.157 1.00 0.00 O ATOM 108 OE2 GLU A 133 0.255 -8.482 7.462 1.00 0.00 O ATOM 109 H GLU A 133 -0.254 -6.806 3.495 1.00 0.00 H ATOM 110 HA GLU A 133 0.389 -4.117 3.858 1.00 0.00 H ATOM 111 HB2 GLU A 133 1.011 -4.777 6.170 1.00 0.00 H ATOM 112 HB3 GLU A 133 -0.544 -5.420 5.662 1.00 0.00 H ATOM 113 HG2 GLU A 133 0.562 -7.575 5.158 1.00 0.00 H ATOM 114 HG3 GLU A 133 2.064 -6.914 5.804 1.00 0.00 H ATOM 115 N GLY A 134 2.884 -3.790 4.090 1.00 0.00 N ATOM 116 CA GLY A 134 4.311 -3.583 3.926 1.00 0.00 C ATOM 117 C GLY A 134 4.719 -3.393 2.477 1.00 0.00 C ATOM 118 O GLY A 134 5.908 -3.326 2.166 1.00 0.00 O ATOM 119 H GLY A 134 2.312 -3.046 4.372 1.00 0.00 H ATOM 120 HA2 GLY A 134 4.601 -2.705 4.487 1.00 0.00 H ATOM 121 HA3 GLY A 134 4.835 -4.438 4.326 1.00 0.00 H ATOM 122 N ASP A 135 3.735 -3.305 1.584 1.00 0.00 N ATOM 123 CA ASP A 135 4.009 -3.122 0.164 1.00 0.00 C ATOM 124 C ASP A 135 4.155 -1.643 -0.178 1.00 0.00 C ATOM 125 O ASP A 135 3.942 -0.775 0.670 1.00 0.00 O ATOM 126 CB ASP A 135 2.892 -3.743 -0.677 1.00 0.00 C ATOM 127 CG ASP A 135 3.075 -5.236 -0.872 1.00 0.00 C ATOM 128 OD1 ASP A 135 3.822 -5.850 -0.080 1.00 0.00 O ATOM 129 OD2 ASP A 135 2.473 -5.790 -1.814 1.00 0.00 O ATOM 130 H ASP A 135 2.805 -3.366 1.887 1.00 0.00 H ATOM 131 HA ASP A 135 4.938 -3.625 -0.062 1.00 0.00 H ATOM 132 HB2 ASP A 135 1.944 -3.576 -0.185 1.00 0.00 H ATOM 133 HB3 ASP A 135 2.877 -3.271 -1.648 1.00 0.00 H ATOM 134 N GLN A 136 4.518 -1.362 -1.425 1.00 0.00 N ATOM 135 CA GLN A 136 4.692 0.014 -1.881 1.00 0.00 C ATOM 136 C GLN A 136 3.648 0.373 -2.932 1.00 0.00 C ATOM 137 O GLN A 136 3.418 -0.382 -3.876 1.00 0.00 O ATOM 138 CB GLN A 136 6.098 0.210 -2.452 1.00 0.00 C ATOM 139 CG GLN A 136 7.204 0.008 -1.430 1.00 0.00 C ATOM 140 CD GLN A 136 8.523 0.610 -1.875 1.00 0.00 C ATOM 141 OE1 GLN A 136 8.795 1.787 -1.638 1.00 0.00 O ATOM 142 NE2 GLN A 136 9.353 -0.199 -2.524 1.00 0.00 N ATOM 143 H GLN A 136 4.673 -2.097 -2.055 1.00 0.00 H ATOM 144 HA GLN A 136 4.566 0.664 -1.027 1.00 0.00 H ATOM 145 HB2 GLN A 136 6.248 -0.494 -3.257 1.00 0.00 H ATOM 146 HB3 GLN A 136 6.177 1.214 -2.843 1.00 0.00 H ATOM 147 HG2 GLN A 136 6.909 0.474 -0.502 1.00 0.00 H ATOM 148 HG3 GLN A 136 7.342 -1.051 -1.272 1.00 0.00 H ATOM 149 HE21 GLN A 136 9.071 -1.125 -2.679 1.00 0.00 H ATOM 150 HE22 GLN A 136 10.214 0.164 -2.823 1.00 0.00 H ATOM 151 N VAL A 137 3.019 1.531 -2.761 1.00 0.00 N ATOM 152 CA VAL A 137 1.997 1.990 -3.696 1.00 0.00 C ATOM 153 C VAL A 137 2.238 3.441 -4.104 1.00 0.00 C ATOM 154 O VAL A 137 2.541 4.288 -3.265 1.00 0.00 O ATOM 155 CB VAL A 137 0.588 1.867 -3.091 1.00 0.00 C ATOM 156 CG1 VAL A 137 0.232 0.407 -2.859 1.00 0.00 C ATOM 157 CG2 VAL A 137 0.490 2.660 -1.796 1.00 0.00 C ATOM 158 H VAL A 137 3.246 2.089 -1.989 1.00 0.00 H ATOM 159 HA VAL A 137 2.046 1.367 -4.576 1.00 0.00 H ATOM 160 HB VAL A 137 -0.122 2.280 -3.794 1.00 0.00 H ATOM 161 HG11 VAL A 137 -0.572 0.342 -2.140 1.00 0.00 H ATOM 162 HG12 VAL A 137 1.096 -0.119 -2.479 1.00 0.00 H ATOM 163 HG13 VAL A 137 -0.082 -0.039 -3.789 1.00 0.00 H ATOM 164 HG21 VAL A 137 -0.526 2.627 -1.430 1.00 0.00 H ATOM 165 HG22 VAL A 137 0.774 3.686 -1.980 1.00 0.00 H ATOM 166 HG23 VAL A 137 1.153 2.228 -1.060 1.00 0.00 H ATOM 167 N ARG A 138 2.097 3.720 -5.396 1.00 0.00 N ATOM 168 CA ARG A 138 2.298 5.068 -5.911 1.00 0.00 C ATOM 169 C ARG A 138 1.064 5.929 -5.664 1.00 0.00 C ATOM 170 O ARG A 138 -0.006 5.420 -5.333 1.00 0.00 O ATOM 171 CB ARG A 138 2.622 5.028 -7.408 1.00 0.00 C ATOM 172 CG ARG A 138 3.870 5.816 -7.782 1.00 0.00 C ATOM 173 CD ARG A 138 4.748 5.039 -8.751 1.00 0.00 C ATOM 174 NE ARG A 138 5.492 5.923 -9.645 1.00 0.00 N ATOM 175 CZ ARG A 138 6.150 5.502 -10.724 1.00 0.00 C ATOM 176 NH1 ARG A 138 6.159 4.214 -11.045 1.00 0.00 N ATOM 177 NH2 ARG A 138 6.801 6.372 -11.485 1.00 0.00 N ATOM 178 H ARG A 138 1.853 3.001 -6.016 1.00 0.00 H ATOM 179 HA ARG A 138 3.134 5.503 -5.384 1.00 0.00 H ATOM 180 HB2 ARG A 138 2.767 4.000 -7.704 1.00 0.00 H ATOM 181 HB3 ARG A 138 1.787 5.438 -7.957 1.00 0.00 H ATOM 182 HG2 ARG A 138 3.575 6.745 -8.247 1.00 0.00 H ATOM 183 HG3 ARG A 138 4.436 6.022 -6.886 1.00 0.00 H ATOM 184 HD2 ARG A 138 5.450 4.444 -8.184 1.00 0.00 H ATOM 185 HD3 ARG A 138 4.122 4.387 -9.342 1.00 0.00 H ATOM 186 HE ARG A 138 5.503 6.879 -9.432 1.00 0.00 H ATOM 187 HH11 ARG A 138 5.670 3.553 -10.475 1.00 0.00 H ATOM 188 HH12 ARG A 138 6.654 3.904 -11.856 1.00 0.00 H ATOM 189 HH21 ARG A 138 6.798 7.343 -11.248 1.00 0.00 H ATOM 190 HH22 ARG A 138 7.296 6.056 -12.294 1.00 0.00 H ATOM 191 N VAL A 139 1.223 7.237 -5.828 1.00 0.00 N ATOM 192 CA VAL A 139 0.125 8.176 -5.624 1.00 0.00 C ATOM 193 C VAL A 139 -0.797 8.211 -6.840 1.00 0.00 C ATOM 194 O VAL A 139 -0.462 7.678 -7.899 1.00 0.00 O ATOM 195 CB VAL A 139 0.658 9.596 -5.345 1.00 0.00 C ATOM 196 CG1 VAL A 139 -0.448 10.496 -4.819 1.00 0.00 C ATOM 197 CG2 VAL A 139 1.821 9.546 -4.364 1.00 0.00 C ATOM 198 H VAL A 139 2.101 7.581 -6.092 1.00 0.00 H ATOM 199 HA VAL A 139 -0.440 7.849 -4.764 1.00 0.00 H ATOM 200 HB VAL A 139 1.017 10.009 -6.275 1.00 0.00 H ATOM 201 HG11 VAL A 139 -0.021 11.252 -4.177 1.00 0.00 H ATOM 202 HG12 VAL A 139 -1.158 9.906 -4.256 1.00 0.00 H ATOM 203 HG13 VAL A 139 -0.952 10.971 -5.648 1.00 0.00 H ATOM 204 HG21 VAL A 139 1.926 10.507 -3.883 1.00 0.00 H ATOM 205 HG22 VAL A 139 2.730 9.308 -4.895 1.00 0.00 H ATOM 206 HG23 VAL A 139 1.631 8.789 -3.619 1.00 0.00 H ATOM 207 N VAL A 140 -1.967 8.824 -6.680 1.00 0.00 N ATOM 208 CA VAL A 140 -2.942 8.908 -7.765 1.00 0.00 C ATOM 209 C VAL A 140 -2.592 10.009 -8.772 1.00 0.00 C ATOM 210 O VAL A 140 -2.392 9.728 -9.953 1.00 0.00 O ATOM 211 CB VAL A 140 -4.373 9.133 -7.223 1.00 0.00 C ATOM 212 CG1 VAL A 140 -4.423 10.313 -6.260 1.00 0.00 C ATOM 213 CG2 VAL A 140 -5.362 9.330 -8.366 1.00 0.00 C ATOM 214 H VAL A 140 -2.186 9.215 -5.811 1.00 0.00 H ATOM 215 HA VAL A 140 -2.929 7.958 -8.282 1.00 0.00 H ATOM 216 HB VAL A 140 -4.667 8.249 -6.680 1.00 0.00 H ATOM 217 HG11 VAL A 140 -3.445 10.481 -5.837 1.00 0.00 H ATOM 218 HG12 VAL A 140 -5.124 10.099 -5.466 1.00 0.00 H ATOM 219 HG13 VAL A 140 -4.742 11.199 -6.790 1.00 0.00 H ATOM 220 HG21 VAL A 140 -5.290 8.498 -9.050 1.00 0.00 H ATOM 221 HG22 VAL A 140 -5.128 10.247 -8.889 1.00 0.00 H ATOM 222 HG23 VAL A 140 -6.363 9.387 -7.969 1.00 0.00 H ATOM 223 N SER A 141 -2.526 11.256 -8.313 1.00 0.00 N ATOM 224 CA SER A 141 -2.209 12.370 -9.202 1.00 0.00 C ATOM 225 C SER A 141 -1.722 13.586 -8.416 1.00 0.00 C ATOM 226 O SER A 141 -1.359 13.476 -7.245 1.00 0.00 O ATOM 227 CB SER A 141 -3.435 12.741 -10.039 1.00 0.00 C ATOM 228 OG SER A 141 -3.114 12.800 -11.418 1.00 0.00 O ATOM 229 H SER A 141 -2.695 11.434 -7.368 1.00 0.00 H ATOM 230 HA SER A 141 -1.420 12.048 -9.864 1.00 0.00 H ATOM 231 HB2 SER A 141 -4.206 11.998 -9.895 1.00 0.00 H ATOM 232 HB3 SER A 141 -3.806 13.706 -9.726 1.00 0.00 H ATOM 233 HG SER A 141 -3.384 11.984 -11.846 1.00 0.00 H ATOM 234 N GLY A 142 -1.717 14.744 -9.072 1.00 0.00 N ATOM 235 CA GLY A 142 -1.273 15.965 -8.424 1.00 0.00 C ATOM 236 C GLY A 142 0.237 16.050 -8.328 1.00 0.00 C ATOM 237 O GLY A 142 0.945 15.261 -8.955 1.00 0.00 O ATOM 238 H GLY A 142 -2.017 14.770 -10.004 1.00 0.00 H ATOM 239 HA2 GLY A 142 -1.637 16.811 -8.988 1.00 0.00 H ATOM 240 HA3 GLY A 142 -1.689 16.003 -7.429 1.00 0.00 H ATOM 241 N PRO A 143 0.767 17.000 -7.540 1.00 0.00 N ATOM 242 CA PRO A 143 2.213 17.164 -7.369 1.00 0.00 C ATOM 243 C PRO A 143 2.863 15.915 -6.784 1.00 0.00 C ATOM 244 O PRO A 143 4.075 15.725 -6.889 1.00 0.00 O ATOM 245 CB PRO A 143 2.337 18.341 -6.394 1.00 0.00 C ATOM 246 CG PRO A 143 1.007 18.437 -5.729 1.00 0.00 C ATOM 247 CD PRO A 143 0.005 17.977 -6.746 1.00 0.00 C ATOM 248 HA PRO A 143 2.696 17.414 -8.304 1.00 0.00 H ATOM 249 HB2 PRO A 143 3.122 18.138 -5.679 1.00 0.00 H ATOM 250 HB3 PRO A 143 2.570 19.242 -6.941 1.00 0.00 H ATOM 251 HG2 PRO A 143 0.982 17.796 -4.860 1.00 0.00 H ATOM 252 HG3 PRO A 143 0.810 19.461 -5.446 1.00 0.00 H ATOM 253 HD2 PRO A 143 -0.840 17.508 -6.263 1.00 0.00 H ATOM 254 HD3 PRO A 143 -0.319 18.803 -7.361 1.00 0.00 H ATOM 255 N PHE A 144 2.047 15.065 -6.168 1.00 0.00 N ATOM 256 CA PHE A 144 2.535 13.831 -5.565 1.00 0.00 C ATOM 257 C PHE A 144 2.372 12.649 -6.517 1.00 0.00 C ATOM 258 O PHE A 144 2.492 11.498 -6.104 1.00 0.00 O ATOM 259 CB PHE A 144 1.784 13.537 -4.262 1.00 0.00 C ATOM 260 CG PHE A 144 1.403 14.766 -3.487 1.00 0.00 C ATOM 261 CD1 PHE A 144 2.371 15.545 -2.875 1.00 0.00 C ATOM 262 CD2 PHE A 144 0.074 15.137 -3.367 1.00 0.00 C ATOM 263 CE1 PHE A 144 2.022 16.674 -2.160 1.00 0.00 C ATOM 264 CE2 PHE A 144 -0.283 16.264 -2.654 1.00 0.00 C ATOM 265 CZ PHE A 144 0.691 17.035 -2.049 1.00 0.00 C ATOM 266 H PHE A 144 1.090 15.272 -6.118 1.00 0.00 H ATOM 267 HA PHE A 144 3.584 13.959 -5.344 1.00 0.00 H ATOM 268 HB2 PHE A 144 0.877 13.002 -4.496 1.00 0.00 H ATOM 269 HB3 PHE A 144 2.404 12.920 -3.630 1.00 0.00 H ATOM 270 HD1 PHE A 144 3.411 15.265 -2.963 1.00 0.00 H ATOM 271 HD2 PHE A 144 -0.688 14.536 -3.840 1.00 0.00 H ATOM 272 HE1 PHE A 144 2.785 17.275 -1.688 1.00 0.00 H ATOM 273 HE2 PHE A 144 -1.323 16.543 -2.569 1.00 0.00 H ATOM 274 HZ PHE A 144 0.415 17.916 -1.490 1.00 0.00 H ATOM 275 N ALA A 145 2.089 12.929 -7.788 1.00 0.00 N ATOM 276 CA ALA A 145 1.899 11.872 -8.779 1.00 0.00 C ATOM 277 C ALA A 145 3.224 11.303 -9.278 1.00 0.00 C ATOM 278 O ALA A 145 3.373 11.008 -10.464 1.00 0.00 O ATOM 279 CB ALA A 145 1.075 12.391 -9.948 1.00 0.00 C ATOM 280 H ALA A 145 1.998 13.865 -8.065 1.00 0.00 H ATOM 281 HA ALA A 145 1.339 11.079 -8.306 1.00 0.00 H ATOM 282 HB1 ALA A 145 1.736 12.768 -10.715 1.00 0.00 H ATOM 283 HB2 ALA A 145 0.428 13.188 -9.608 1.00 0.00 H ATOM 284 HB3 ALA A 145 0.475 11.590 -10.351 1.00 0.00 H ATOM 285 N ASP A 146 4.181 11.138 -8.372 1.00 0.00 N ATOM 286 CA ASP A 146 5.482 10.589 -8.732 1.00 0.00 C ATOM 287 C ASP A 146 6.205 10.066 -7.498 1.00 0.00 C ATOM 288 O ASP A 146 7.428 10.153 -7.396 1.00 0.00 O ATOM 289 CB ASP A 146 6.334 11.647 -9.435 1.00 0.00 C ATOM 290 CG ASP A 146 7.048 11.098 -10.655 1.00 0.00 C ATOM 291 OD1 ASP A 146 6.506 10.171 -11.292 1.00 0.00 O ATOM 292 OD2 ASP A 146 8.151 11.592 -10.970 1.00 0.00 O ATOM 293 H ASP A 146 4.007 11.378 -7.443 1.00 0.00 H ATOM 294 HA ASP A 146 5.314 9.763 -9.404 1.00 0.00 H ATOM 295 HB2 ASP A 146 5.699 12.461 -9.751 1.00 0.00 H ATOM 296 HB3 ASP A 146 7.075 12.023 -8.744 1.00 0.00 H ATOM 297 N PHE A 147 5.438 9.521 -6.563 1.00 0.00 N ATOM 298 CA PHE A 147 5.999 8.981 -5.331 1.00 0.00 C ATOM 299 C PHE A 147 5.178 7.800 -4.832 1.00 0.00 C ATOM 300 O PHE A 147 4.065 7.560 -5.302 1.00 0.00 O ATOM 301 CB PHE A 147 6.058 10.066 -4.253 1.00 0.00 C ATOM 302 CG PHE A 147 6.870 11.265 -4.648 1.00 0.00 C ATOM 303 CD1 PHE A 147 8.212 11.135 -4.967 1.00 0.00 C ATOM 304 CD2 PHE A 147 6.292 12.523 -4.699 1.00 0.00 C ATOM 305 CE1 PHE A 147 8.963 12.237 -5.329 1.00 0.00 C ATOM 306 CE2 PHE A 147 7.037 13.630 -5.060 1.00 0.00 C ATOM 307 CZ PHE A 147 8.375 13.486 -5.376 1.00 0.00 C ATOM 308 H PHE A 147 4.468 9.482 -6.707 1.00 0.00 H ATOM 309 HA PHE A 147 7.002 8.644 -5.544 1.00 0.00 H ATOM 310 HB2 PHE A 147 5.054 10.402 -4.036 1.00 0.00 H ATOM 311 HB3 PHE A 147 6.491 9.648 -3.356 1.00 0.00 H ATOM 312 HD1 PHE A 147 8.673 10.159 -4.931 1.00 0.00 H ATOM 313 HD2 PHE A 147 5.247 12.638 -4.451 1.00 0.00 H ATOM 314 HE1 PHE A 147 10.008 12.123 -5.577 1.00 0.00 H ATOM 315 HE2 PHE A 147 6.575 14.605 -5.096 1.00 0.00 H ATOM 316 HZ PHE A 147 8.959 14.348 -5.660 1.00 0.00 H ATOM 317 N THR A 148 5.732 7.064 -3.876 1.00 0.00 N ATOM 318 CA THR A 148 5.051 5.907 -3.309 1.00 0.00 C ATOM 319 C THR A 148 4.995 6.007 -1.790 1.00 0.00 C ATOM 320 O THR A 148 5.383 7.021 -1.210 1.00 0.00 O ATOM 321 CB THR A 148 5.760 4.617 -3.723 1.00 0.00 C ATOM 322 OG1 THR A 148 6.996 4.483 -3.042 1.00 0.00 O ATOM 323 CG2 THR A 148 6.045 4.540 -5.208 1.00 0.00 C ATOM 324 H THR A 148 6.622 7.307 -3.543 1.00 0.00 H ATOM 325 HA THR A 148 4.043 5.895 -3.696 1.00 0.00 H ATOM 326 HB THR A 148 5.136 3.774 -3.461 1.00 0.00 H ATOM 327 HG1 THR A 148 7.590 5.186 -3.315 1.00 0.00 H ATOM 328 HG21 THR A 148 6.382 5.504 -5.561 1.00 0.00 H ATOM 329 HG22 THR A 148 5.143 4.261 -5.732 1.00 0.00 H ATOM 330 HG23 THR A 148 6.812 3.802 -5.390 1.00 0.00 H ATOM 331 N GLY A 149 4.507 4.950 -1.149 1.00 0.00 N ATOM 332 CA GLY A 149 4.410 4.944 0.298 1.00 0.00 C ATOM 333 C GLY A 149 4.535 3.552 0.886 1.00 0.00 C ATOM 334 O GLY A 149 4.418 2.556 0.173 1.00 0.00 O ATOM 335 H GLY A 149 4.212 4.169 -1.662 1.00 0.00 H ATOM 336 HA2 GLY A 149 5.196 5.565 0.703 1.00 0.00 H ATOM 337 HA3 GLY A 149 3.454 5.360 0.584 1.00 0.00 H ATOM 338 N THR A 150 4.770 3.488 2.193 1.00 0.00 N ATOM 339 CA THR A 150 4.912 2.212 2.885 1.00 0.00 C ATOM 340 C THR A 150 3.652 1.886 3.684 1.00 0.00 C ATOM 341 O THR A 150 3.376 2.511 4.707 1.00 0.00 O ATOM 342 CB THR A 150 6.123 2.246 3.817 1.00 0.00 C ATOM 343 OG1 THR A 150 7.233 2.851 3.175 1.00 0.00 O ATOM 344 CG2 THR A 150 6.556 0.875 4.287 1.00 0.00 C ATOM 345 H THR A 150 4.851 4.320 2.704 1.00 0.00 H ATOM 346 HA THR A 150 5.061 1.445 2.141 1.00 0.00 H ATOM 347 HB THR A 150 5.876 2.832 4.691 1.00 0.00 H ATOM 348 HG1 THR A 150 7.960 2.926 3.796 1.00 0.00 H ATOM 349 HG21 THR A 150 7.513 0.950 4.781 1.00 0.00 H ATOM 350 HG22 THR A 150 6.641 0.213 3.437 1.00 0.00 H ATOM 351 HG23 THR A 150 5.825 0.482 4.976 1.00 0.00 H ATOM 352 N VAL A 151 2.894 0.902 3.209 1.00 0.00 N ATOM 353 CA VAL A 151 1.665 0.494 3.879 1.00 0.00 C ATOM 354 C VAL A 151 1.932 0.081 5.322 1.00 0.00 C ATOM 355 O VAL A 151 2.602 -0.919 5.579 1.00 0.00 O ATOM 356 CB VAL A 151 0.985 -0.675 3.141 1.00 0.00 C ATOM 357 CG1 VAL A 151 -0.396 -0.943 3.721 1.00 0.00 C ATOM 358 CG2 VAL A 151 0.897 -0.388 1.651 1.00 0.00 C ATOM 359 H VAL A 151 3.167 0.442 2.389 1.00 0.00 H ATOM 360 HA VAL A 151 0.988 1.335 3.876 1.00 0.00 H ATOM 361 HB VAL A 151 1.586 -1.561 3.280 1.00 0.00 H ATOM 362 HG11 VAL A 151 -0.673 -1.970 3.532 1.00 0.00 H ATOM 363 HG12 VAL A 151 -1.115 -0.285 3.257 1.00 0.00 H ATOM 364 HG13 VAL A 151 -0.379 -0.765 4.787 1.00 0.00 H ATOM 365 HG21 VAL A 151 -0.008 -0.822 1.252 1.00 0.00 H ATOM 366 HG22 VAL A 151 1.753 -0.817 1.150 1.00 0.00 H ATOM 367 HG23 VAL A 151 0.885 0.681 1.490 1.00 0.00 H ATOM 368 N THR A 152 1.400 0.857 6.261 1.00 0.00 N ATOM 369 CA THR A 152 1.579 0.574 7.680 1.00 0.00 C ATOM 370 C THR A 152 0.358 -0.142 8.247 1.00 0.00 C ATOM 371 O THR A 152 0.477 -0.986 9.135 1.00 0.00 O ATOM 372 CB THR A 152 1.832 1.869 8.453 1.00 0.00 C ATOM 373 OG1 THR A 152 2.041 1.599 9.829 1.00 0.00 O ATOM 374 CG2 THR A 152 0.694 2.861 8.349 1.00 0.00 C ATOM 375 H THR A 152 0.875 1.640 5.992 1.00 0.00 H ATOM 376 HA THR A 152 2.439 -0.069 7.783 1.00 0.00 H ATOM 377 HB THR A 152 2.720 2.343 8.062 1.00 0.00 H ATOM 378 HG1 THR A 152 2.849 1.091 9.936 1.00 0.00 H ATOM 379 HG21 THR A 152 0.040 2.576 7.539 1.00 0.00 H ATOM 380 HG22 THR A 152 1.091 3.848 8.162 1.00 0.00 H ATOM 381 HG23 THR A 152 0.136 2.868 9.275 1.00 0.00 H ATOM 382 N GLU A 153 -0.817 0.198 7.727 1.00 0.00 N ATOM 383 CA GLU A 153 -2.059 -0.414 8.180 1.00 0.00 C ATOM 384 C GLU A 153 -3.115 -0.384 7.077 1.00 0.00 C ATOM 385 O GLU A 153 -3.037 0.423 6.151 1.00 0.00 O ATOM 386 CB GLU A 153 -2.584 0.303 9.426 1.00 0.00 C ATOM 387 CG GLU A 153 -3.045 1.728 9.161 1.00 0.00 C ATOM 388 CD GLU A 153 -3.514 2.432 10.420 1.00 0.00 C ATOM 389 OE1 GLU A 153 -4.175 1.780 11.253 1.00 0.00 O ATOM 390 OE2 GLU A 153 -3.219 3.636 10.570 1.00 0.00 O ATOM 391 H GLU A 153 -0.848 0.878 7.020 1.00 0.00 H ATOM 392 HA GLU A 153 -1.849 -1.443 8.430 1.00 0.00 H ATOM 393 HB2 GLU A 153 -3.418 -0.254 9.825 1.00 0.00 H ATOM 394 HB3 GLU A 153 -1.796 0.336 10.165 1.00 0.00 H ATOM 395 HG2 GLU A 153 -2.224 2.287 8.739 1.00 0.00 H ATOM 396 HG3 GLU A 153 -3.863 1.700 8.455 1.00 0.00 H ATOM 397 N ILE A 154 -4.101 -1.269 7.185 1.00 0.00 N ATOM 398 CA ILE A 154 -5.172 -1.345 6.200 1.00 0.00 C ATOM 399 C ILE A 154 -6.540 -1.338 6.875 1.00 0.00 C ATOM 400 O ILE A 154 -6.661 -1.659 8.057 1.00 0.00 O ATOM 401 CB ILE A 154 -5.048 -2.613 5.330 1.00 0.00 C ATOM 402 CG1 ILE A 154 -3.632 -2.733 4.755 1.00 0.00 C ATOM 403 CG2 ILE A 154 -6.080 -2.592 4.211 1.00 0.00 C ATOM 404 CD1 ILE A 154 -2.961 -4.051 5.074 1.00 0.00 C ATOM 405 H ILE A 154 -4.108 -1.885 7.947 1.00 0.00 H ATOM 406 HA ILE A 154 -5.094 -0.481 5.555 1.00 0.00 H ATOM 407 HB ILE A 154 -5.248 -3.470 5.953 1.00 0.00 H ATOM 408 HG12 ILE A 154 -3.678 -2.635 3.681 1.00 0.00 H ATOM 409 HG13 ILE A 154 -3.018 -1.941 5.158 1.00 0.00 H ATOM 410 HG21 ILE A 154 -7.026 -2.950 4.589 1.00 0.00 H ATOM 411 HG22 ILE A 154 -5.750 -3.230 3.405 1.00 0.00 H ATOM 412 HG23 ILE A 154 -6.197 -1.581 3.847 1.00 0.00 H ATOM 413 HD11 ILE A 154 -3.602 -4.864 4.767 1.00 0.00 H ATOM 414 HD12 ILE A 154 -2.781 -4.115 6.136 1.00 0.00 H ATOM 415 HD13 ILE A 154 -2.022 -4.113 4.545 1.00 0.00 H ATOM 416 N ASN A 155 -7.567 -0.967 6.118 1.00 0.00 N ATOM 417 CA ASN A 155 -8.927 -0.918 6.644 1.00 0.00 C ATOM 418 C ASN A 155 -9.915 -1.542 5.662 1.00 0.00 C ATOM 419 O ASN A 155 -10.510 -0.845 4.839 1.00 0.00 O ATOM 420 CB ASN A 155 -9.326 0.529 6.944 1.00 0.00 C ATOM 421 CG ASN A 155 -9.682 0.740 8.404 1.00 0.00 C ATOM 422 OD1 ASN A 155 -8.848 0.562 9.290 1.00 0.00 O ATOM 423 ND2 ASN A 155 -10.929 1.122 8.660 1.00 0.00 N ATOM 424 H ASN A 155 -7.409 -0.722 5.183 1.00 0.00 H ATOM 425 HA ASN A 155 -8.945 -1.484 7.563 1.00 0.00 H ATOM 426 HB2 ASN A 155 -8.502 1.183 6.698 1.00 0.00 H ATOM 427 HB3 ASN A 155 -10.183 0.795 6.343 1.00 0.00 H ATOM 428 HD21 ASN A 155 -11.541 1.244 7.904 1.00 0.00 H ATOM 429 HD22 ASN A 155 -11.186 1.266 9.595 1.00 0.00 H ATOM 430 N PRO A 156 -10.104 -2.871 5.734 1.00 0.00 N ATOM 431 CA PRO A 156 -11.027 -3.586 4.847 1.00 0.00 C ATOM 432 C PRO A 156 -12.488 -3.299 5.176 1.00 0.00 C ATOM 433 O PRO A 156 -13.337 -3.252 4.285 1.00 0.00 O ATOM 434 CB PRO A 156 -10.701 -5.058 5.112 1.00 0.00 C ATOM 435 CG PRO A 156 -10.166 -5.081 6.502 1.00 0.00 C ATOM 436 CD PRO A 156 -9.437 -3.778 6.686 1.00 0.00 C ATOM 437 HA PRO A 156 -10.839 -3.353 3.809 1.00 0.00 H ATOM 438 HB2 PRO A 156 -11.600 -5.650 5.024 1.00 0.00 H ATOM 439 HB3 PRO A 156 -9.964 -5.400 4.400 1.00 0.00 H ATOM 440 HG2 PRO A 156 -10.980 -5.158 7.207 1.00 0.00 H ATOM 441 HG3 PRO A 156 -9.486 -5.910 6.620 1.00 0.00 H ATOM 442 HD2 PRO A 156 -9.549 -3.423 7.700 1.00 0.00 H ATOM 443 HD3 PRO A 156 -8.391 -3.893 6.440 1.00 0.00 H ATOM 444 N GLU A 157 -12.775 -3.109 6.459 1.00 0.00 N ATOM 445 CA GLU A 157 -14.135 -2.828 6.906 1.00 0.00 C ATOM 446 C GLU A 157 -14.676 -1.563 6.248 1.00 0.00 C ATOM 447 O GLU A 157 -15.872 -1.458 5.972 1.00 0.00 O ATOM 448 CB GLU A 157 -14.172 -2.682 8.429 1.00 0.00 C ATOM 449 CG GLU A 157 -14.527 -3.969 9.155 1.00 0.00 C ATOM 450 CD GLU A 157 -13.589 -5.110 8.810 1.00 0.00 C ATOM 451 OE1 GLU A 157 -12.530 -5.227 9.463 1.00 0.00 O ATOM 452 OE2 GLU A 157 -13.913 -5.886 7.887 1.00 0.00 O ATOM 453 H GLU A 157 -12.056 -3.161 7.122 1.00 0.00 H ATOM 454 HA GLU A 157 -14.757 -3.662 6.619 1.00 0.00 H ATOM 455 HB2 GLU A 157 -13.201 -2.357 8.772 1.00 0.00 H ATOM 456 HB3 GLU A 157 -14.906 -1.933 8.691 1.00 0.00 H ATOM 457 HG2 GLU A 157 -14.477 -3.794 10.220 1.00 0.00 H ATOM 458 HG3 GLU A 157 -15.532 -4.256 8.884 1.00 0.00 H ATOM 459 N ARG A 158 -13.790 -0.603 6.001 1.00 0.00 N ATOM 460 CA ARG A 158 -14.180 0.656 5.376 1.00 0.00 C ATOM 461 C ARG A 158 -13.625 0.756 3.959 1.00 0.00 C ATOM 462 O ARG A 158 -14.380 0.854 2.991 1.00 0.00 O ATOM 463 CB ARG A 158 -13.690 1.838 6.212 1.00 0.00 C ATOM 464 CG ARG A 158 -14.634 3.029 6.195 1.00 0.00 C ATOM 465 CD ARG A 158 -14.260 4.022 5.106 1.00 0.00 C ATOM 466 NE ARG A 158 -15.387 4.870 4.729 1.00 0.00 N ATOM 467 CZ ARG A 158 -16.370 4.481 3.919 1.00 0.00 C ATOM 468 NH1 ARG A 158 -16.369 3.259 3.404 1.00 0.00 N ATOM 469 NH2 ARG A 158 -17.358 5.316 3.628 1.00 0.00 N ATOM 470 H ARG A 158 -12.851 -0.744 6.244 1.00 0.00 H ATOM 471 HA ARG A 158 -15.259 0.682 5.330 1.00 0.00 H ATOM 472 HB2 ARG A 158 -13.572 1.515 7.235 1.00 0.00 H ATOM 473 HB3 ARG A 158 -12.732 2.160 5.833 1.00 0.00 H ATOM 474 HG2 ARG A 158 -15.639 2.677 6.016 1.00 0.00 H ATOM 475 HG3 ARG A 158 -14.590 3.525 7.154 1.00 0.00 H ATOM 476 HD2 ARG A 158 -13.456 4.647 5.467 1.00 0.00 H ATOM 477 HD3 ARG A 158 -13.926 3.474 4.237 1.00 0.00 H ATOM 478 HE ARG A 158 -15.413 5.779 5.096 1.00 0.00 H ATOM 479 HH11 ARG A 158 -15.626 2.624 3.622 1.00 0.00 H ATOM 480 HH12 ARG A 158 -17.110 2.971 2.797 1.00 0.00 H ATOM 481 HH21 ARG A 158 -17.365 6.238 4.015 1.00 0.00 H ATOM 482 HH22 ARG A 158 -18.097 5.023 3.020 1.00 0.00 H ATOM 483 N GLY A 159 -12.303 0.731 3.844 1.00 0.00 N ATOM 484 CA GLY A 159 -11.667 0.821 2.542 1.00 0.00 C ATOM 485 C GLY A 159 -10.625 1.922 2.480 1.00 0.00 C ATOM 486 O GLY A 159 -10.551 2.660 1.499 1.00 0.00 O ATOM 487 H GLY A 159 -11.752 0.652 4.651 1.00 0.00 H ATOM 488 HA2 GLY A 159 -11.191 -0.123 2.320 1.00 0.00 H ATOM 489 HA3 GLY A 159 -12.424 1.014 1.796 1.00 0.00 H ATOM 490 N LYS A 160 -9.820 2.030 3.531 1.00 0.00 N ATOM 491 CA LYS A 160 -8.777 3.047 3.595 1.00 0.00 C ATOM 492 C LYS A 160 -7.392 2.408 3.624 1.00 0.00 C ATOM 493 O LYS A 160 -7.262 1.193 3.772 1.00 0.00 O ATOM 494 CB LYS A 160 -8.969 3.928 4.830 1.00 0.00 C ATOM 495 CG LYS A 160 -10.242 4.760 4.793 1.00 0.00 C ATOM 496 CD LYS A 160 -9.975 6.207 5.175 1.00 0.00 C ATOM 497 CE LYS A 160 -11.254 7.029 5.177 1.00 0.00 C ATOM 498 NZ LYS A 160 -11.063 8.354 4.525 1.00 0.00 N ATOM 499 H LYS A 160 -9.929 1.410 4.283 1.00 0.00 H ATOM 500 HA LYS A 160 -8.858 3.662 2.709 1.00 0.00 H ATOM 501 HB2 LYS A 160 -9.004 3.296 5.706 1.00 0.00 H ATOM 502 HB3 LYS A 160 -8.127 4.599 4.915 1.00 0.00 H ATOM 503 HG2 LYS A 160 -10.649 4.732 3.794 1.00 0.00 H ATOM 504 HG3 LYS A 160 -10.955 4.340 5.486 1.00 0.00 H ATOM 505 HD2 LYS A 160 -9.540 6.236 6.163 1.00 0.00 H ATOM 506 HD3 LYS A 160 -9.283 6.635 4.464 1.00 0.00 H ATOM 507 HE2 LYS A 160 -12.020 6.484 4.644 1.00 0.00 H ATOM 508 HE3 LYS A 160 -11.567 7.182 6.199 1.00 0.00 H ATOM 509 HZ1 LYS A 160 -11.622 9.080 5.019 1.00 0.00 H ATOM 510 HZ2 LYS A 160 -11.370 8.313 3.533 1.00 0.00 H ATOM 511 HZ3 LYS A 160 -10.060 8.626 4.554 1.00 0.00 H ATOM 512 N VAL A 161 -6.361 3.235 3.482 1.00 0.00 N ATOM 513 CA VAL A 161 -4.986 2.749 3.493 1.00 0.00 C ATOM 514 C VAL A 161 -4.019 3.849 3.917 1.00 0.00 C ATOM 515 O VAL A 161 -4.135 4.995 3.482 1.00 0.00 O ATOM 516 CB VAL A 161 -4.565 2.218 2.110 1.00 0.00 C ATOM 517 CG1 VAL A 161 -5.197 0.861 1.844 1.00 0.00 C ATOM 518 CG2 VAL A 161 -4.938 3.210 1.019 1.00 0.00 C ATOM 519 H VAL A 161 -6.529 4.192 3.368 1.00 0.00 H ATOM 520 HA VAL A 161 -4.925 1.937 4.202 1.00 0.00 H ATOM 521 HB VAL A 161 -3.491 2.097 2.104 1.00 0.00 H ATOM 522 HG11 VAL A 161 -4.798 0.451 0.927 1.00 0.00 H ATOM 523 HG12 VAL A 161 -6.266 0.973 1.753 1.00 0.00 H ATOM 524 HG13 VAL A 161 -4.972 0.193 2.662 1.00 0.00 H ATOM 525 HG21 VAL A 161 -5.857 2.897 0.546 1.00 0.00 H ATOM 526 HG22 VAL A 161 -4.150 3.248 0.281 1.00 0.00 H ATOM 527 HG23 VAL A 161 -5.071 4.191 1.454 1.00 0.00 H ATOM 528 N LYS A 162 -3.063 3.493 4.770 1.00 0.00 N ATOM 529 CA LYS A 162 -2.074 4.447 5.255 1.00 0.00 C ATOM 530 C LYS A 162 -0.678 4.074 4.768 1.00 0.00 C ATOM 531 O LYS A 162 -0.236 2.938 4.934 1.00 0.00 O ATOM 532 CB LYS A 162 -2.094 4.504 6.782 1.00 0.00 C ATOM 533 CG LYS A 162 -1.146 5.538 7.365 1.00 0.00 C ATOM 534 CD LYS A 162 -1.206 5.556 8.885 1.00 0.00 C ATOM 535 CE LYS A 162 -0.364 6.682 9.462 1.00 0.00 C ATOM 536 NZ LYS A 162 -0.986 7.273 10.680 1.00 0.00 N ATOM 537 H LYS A 162 -3.022 2.564 5.081 1.00 0.00 H ATOM 538 HA LYS A 162 -2.331 5.421 4.863 1.00 0.00 H ATOM 539 HB2 LYS A 162 -3.096 4.740 7.110 1.00 0.00 H ATOM 540 HB3 LYS A 162 -1.818 3.535 7.171 1.00 0.00 H ATOM 541 HG2 LYS A 162 -0.138 5.302 7.057 1.00 0.00 H ATOM 542 HG3 LYS A 162 -1.420 6.514 6.991 1.00 0.00 H ATOM 543 HD2 LYS A 162 -2.232 5.692 9.193 1.00 0.00 H ATOM 544 HD3 LYS A 162 -0.836 4.613 9.261 1.00 0.00 H ATOM 545 HE2 LYS A 162 0.609 6.292 9.720 1.00 0.00 H ATOM 546 HE3 LYS A 162 -0.255 7.453 8.713 1.00 0.00 H ATOM 547 HZ1 LYS A 162 -0.327 7.940 11.130 1.00 0.00 H ATOM 548 HZ2 LYS A 162 -1.223 6.524 11.361 1.00 0.00 H ATOM 549 HZ3 LYS A 162 -1.857 7.781 10.426 1.00 0.00 H ATOM 550 N VAL A 163 0.014 5.038 4.165 1.00 0.00 N ATOM 551 CA VAL A 163 1.359 4.804 3.656 1.00 0.00 C ATOM 552 C VAL A 163 2.268 6.000 3.926 1.00 0.00 C ATOM 553 O VAL A 163 1.840 7.150 3.841 1.00 0.00 O ATOM 554 CB VAL A 163 1.343 4.509 2.142 1.00 0.00 C ATOM 555 CG1 VAL A 163 0.487 3.289 1.842 1.00 0.00 C ATOM 556 CG2 VAL A 163 0.851 5.719 1.357 1.00 0.00 C ATOM 557 H VAL A 163 -0.392 5.924 4.060 1.00 0.00 H ATOM 558 HA VAL A 163 1.759 3.940 4.165 1.00 0.00 H ATOM 559 HB VAL A 163 2.354 4.293 1.829 1.00 0.00 H ATOM 560 HG11 VAL A 163 1.020 2.630 1.172 1.00 0.00 H ATOM 561 HG12 VAL A 163 -0.438 3.602 1.378 1.00 0.00 H ATOM 562 HG13 VAL A 163 0.269 2.766 2.762 1.00 0.00 H ATOM 563 HG21 VAL A 163 1.559 5.955 0.577 1.00 0.00 H ATOM 564 HG22 VAL A 163 0.753 6.565 2.021 1.00 0.00 H ATOM 565 HG23 VAL A 163 -0.110 5.497 0.916 1.00 0.00 H ATOM 566 N MET A 164 3.527 5.718 4.248 1.00 0.00 N ATOM 567 CA MET A 164 4.495 6.772 4.527 1.00 0.00 C ATOM 568 C MET A 164 5.212 7.196 3.246 1.00 0.00 C ATOM 569 O MET A 164 6.091 6.491 2.750 1.00 0.00 O ATOM 570 CB MET A 164 5.509 6.304 5.577 1.00 0.00 C ATOM 571 CG MET A 164 6.440 5.205 5.091 1.00 0.00 C ATOM 572 SD MET A 164 8.107 5.802 4.753 1.00 0.00 S ATOM 573 CE MET A 164 8.951 5.326 6.259 1.00 0.00 C ATOM 574 H MET A 164 3.810 4.783 4.299 1.00 0.00 H ATOM 575 HA MET A 164 3.955 7.621 4.916 1.00 0.00 H ATOM 576 HB2 MET A 164 6.111 7.148 5.879 1.00 0.00 H ATOM 577 HB3 MET A 164 4.970 5.934 6.436 1.00 0.00 H ATOM 578 HG2 MET A 164 6.496 4.438 5.850 1.00 0.00 H ATOM 579 HG3 MET A 164 6.034 4.783 4.184 1.00 0.00 H ATOM 580 HE1 MET A 164 8.240 4.893 6.948 1.00 0.00 H ATOM 581 HE2 MET A 164 9.404 6.197 6.710 1.00 0.00 H ATOM 582 HE3 MET A 164 9.716 4.600 6.030 1.00 0.00 H ATOM 583 N VAL A 165 4.826 8.350 2.714 1.00 0.00 N ATOM 584 CA VAL A 165 5.427 8.866 1.490 1.00 0.00 C ATOM 585 C VAL A 165 6.609 9.779 1.797 1.00 0.00 C ATOM 586 O VAL A 165 6.851 10.132 2.950 1.00 0.00 O ATOM 587 CB VAL A 165 4.401 9.641 0.643 1.00 0.00 C ATOM 588 CG1 VAL A 165 3.376 8.692 0.041 1.00 0.00 C ATOM 589 CG2 VAL A 165 3.719 10.711 1.482 1.00 0.00 C ATOM 590 H VAL A 165 4.117 8.866 3.151 1.00 0.00 H ATOM 591 HA VAL A 165 5.777 8.023 0.909 1.00 0.00 H ATOM 592 HB VAL A 165 4.925 10.128 -0.165 1.00 0.00 H ATOM 593 HG11 VAL A 165 3.666 8.444 -0.969 1.00 0.00 H ATOM 594 HG12 VAL A 165 2.406 9.167 0.031 1.00 0.00 H ATOM 595 HG13 VAL A 165 3.329 7.790 0.634 1.00 0.00 H ATOM 596 HG21 VAL A 165 4.461 11.249 2.053 1.00 0.00 H ATOM 597 HG22 VAL A 165 3.014 10.246 2.156 1.00 0.00 H ATOM 598 HG23 VAL A 165 3.196 11.398 0.834 1.00 0.00 H ATOM 599 N THR A 166 7.342 10.157 0.754 1.00 0.00 N ATOM 600 CA THR A 166 8.500 11.031 0.909 1.00 0.00 C ATOM 601 C THR A 166 8.464 12.164 -0.112 1.00 0.00 C ATOM 602 O THR A 166 8.549 11.929 -1.317 1.00 0.00 O ATOM 603 CB THR A 166 9.793 10.231 0.757 1.00 0.00 C ATOM 604 OG1 THR A 166 9.601 9.127 -0.111 1.00 0.00 O ATOM 605 CG2 THR A 166 10.324 9.695 2.070 1.00 0.00 C ATOM 606 H THR A 166 7.098 9.843 -0.141 1.00 0.00 H ATOM 607 HA THR A 166 8.463 11.454 1.902 1.00 0.00 H ATOM 608 HB THR A 166 10.552 10.869 0.330 1.00 0.00 H ATOM 609 HG1 THR A 166 10.427 8.921 -0.553 1.00 0.00 H ATOM 610 HG21 THR A 166 9.496 9.437 2.714 1.00 0.00 H ATOM 611 HG22 THR A 166 10.931 10.449 2.548 1.00 0.00 H ATOM 612 HG23 THR A 166 10.922 8.815 1.884 1.00 0.00 H ATOM 613 N ILE A 167 8.335 13.392 0.379 1.00 0.00 N ATOM 614 CA ILE A 167 8.287 14.561 -0.491 1.00 0.00 C ATOM 615 C ILE A 167 9.424 15.527 -0.178 1.00 0.00 C ATOM 616 O ILE A 167 9.689 15.836 0.983 1.00 0.00 O ATOM 617 CB ILE A 167 6.939 15.302 -0.359 1.00 0.00 C ATOM 618 CG1 ILE A 167 6.848 16.436 -1.383 1.00 0.00 C ATOM 619 CG2 ILE A 167 6.762 15.841 1.053 1.00 0.00 C ATOM 620 CD1 ILE A 167 6.166 16.032 -2.673 1.00 0.00 C ATOM 621 H ILE A 167 8.270 13.516 1.349 1.00 0.00 H ATOM 622 HA ILE A 167 8.387 14.220 -1.511 1.00 0.00 H ATOM 623 HB ILE A 167 6.147 14.594 -0.547 1.00 0.00 H ATOM 624 HG12 ILE A 167 6.288 17.254 -0.956 1.00 0.00 H ATOM 625 HG13 ILE A 167 7.845 16.775 -1.626 1.00 0.00 H ATOM 626 HG21 ILE A 167 7.405 15.297 1.729 1.00 0.00 H ATOM 627 HG22 ILE A 167 5.734 15.719 1.360 1.00 0.00 H ATOM 628 HG23 ILE A 167 7.023 16.889 1.075 1.00 0.00 H ATOM 629 HD11 ILE A 167 6.579 16.602 -3.491 1.00 0.00 H ATOM 630 HD12 ILE A 167 5.107 16.228 -2.595 1.00 0.00 H ATOM 631 HD13 ILE A 167 6.325 14.979 -2.849 1.00 0.00 H ATOM 632 N PHE A 168 10.095 16.002 -1.223 1.00 0.00 N ATOM 633 CA PHE A 168 11.205 16.935 -1.061 1.00 0.00 C ATOM 634 C PHE A 168 12.335 16.301 -0.256 1.00 0.00 C ATOM 635 O PHE A 168 13.067 16.991 0.452 1.00 0.00 O ATOM 636 CB PHE A 168 10.727 18.214 -0.373 1.00 0.00 C ATOM 637 CG PHE A 168 11.370 19.462 -0.908 1.00 0.00 C ATOM 638 CD1 PHE A 168 11.250 19.799 -2.247 1.00 0.00 C ATOM 639 CD2 PHE A 168 12.094 20.297 -0.072 1.00 0.00 C ATOM 640 CE1 PHE A 168 11.840 20.945 -2.743 1.00 0.00 C ATOM 641 CE2 PHE A 168 12.686 21.446 -0.563 1.00 0.00 C ATOM 642 CZ PHE A 168 12.559 21.770 -1.899 1.00 0.00 C ATOM 643 H PHE A 168 9.837 15.720 -2.126 1.00 0.00 H ATOM 644 HA PHE A 168 11.575 17.183 -2.045 1.00 0.00 H ATOM 645 HB2 PHE A 168 9.660 18.308 -0.504 1.00 0.00 H ATOM 646 HB3 PHE A 168 10.950 18.152 0.683 1.00 0.00 H ATOM 647 HD1 PHE A 168 10.688 19.155 -2.907 1.00 0.00 H ATOM 648 HD2 PHE A 168 12.193 20.045 0.973 1.00 0.00 H ATOM 649 HE1 PHE A 168 11.740 21.197 -3.788 1.00 0.00 H ATOM 650 HE2 PHE A 168 13.248 22.089 0.098 1.00 0.00 H ATOM 651 HZ PHE A 168 13.021 22.667 -2.284 1.00 0.00 H ATOM 652 N GLY A 169 12.472 14.984 -0.371 1.00 0.00 N ATOM 653 CA GLY A 169 13.515 14.282 0.351 1.00 0.00 C ATOM 654 C GLY A 169 13.258 14.235 1.844 1.00 0.00 C ATOM 655 O GLY A 169 14.161 14.484 2.645 1.00 0.00 O ATOM 656 H GLY A 169 11.859 14.486 -0.953 1.00 0.00 H ATOM 657 HA2 GLY A 169 13.578 13.270 -0.024 1.00 0.00 H ATOM 658 HA3 GLY A 169 14.457 14.779 0.174 1.00 0.00 H ATOM 659 N ARG A 170 12.023 13.919 2.220 1.00 0.00 N ATOM 660 CA ARG A 170 11.649 13.842 3.627 1.00 0.00 C ATOM 661 C ARG A 170 10.383 13.011 3.809 1.00 0.00 C ATOM 662 O ARG A 170 9.440 13.120 3.026 1.00 0.00 O ATOM 663 CB ARG A 170 11.436 15.245 4.196 1.00 0.00 C ATOM 664 CG ARG A 170 11.556 15.312 5.709 1.00 0.00 C ATOM 665 CD ARG A 170 12.976 15.640 6.141 1.00 0.00 C ATOM 666 NE ARG A 170 13.935 14.641 5.676 1.00 0.00 N ATOM 667 CZ ARG A 170 14.120 13.461 6.265 1.00 0.00 C ATOM 668 NH1 ARG A 170 13.412 13.128 7.336 1.00 0.00 N ATOM 669 NH2 ARG A 170 15.013 12.611 5.779 1.00 0.00 N ATOM 670 H ARG A 170 11.348 13.732 1.534 1.00 0.00 H ATOM 671 HA ARG A 170 12.458 13.365 4.160 1.00 0.00 H ATOM 672 HB2 ARG A 170 12.172 15.910 3.769 1.00 0.00 H ATOM 673 HB3 ARG A 170 10.450 15.587 3.919 1.00 0.00 H ATOM 674 HG2 ARG A 170 10.892 16.079 6.080 1.00 0.00 H ATOM 675 HG3 ARG A 170 11.275 14.356 6.126 1.00 0.00 H ATOM 676 HD2 ARG A 170 13.249 16.603 5.734 1.00 0.00 H ATOM 677 HD3 ARG A 170 13.010 15.684 7.220 1.00 0.00 H ATOM 678 HE ARG A 170 14.470 14.860 4.885 1.00 0.00 H ATOM 679 HH11 ARG A 170 12.735 13.764 7.708 1.00 0.00 H ATOM 680 HH12 ARG A 170 13.555 12.241 7.774 1.00 0.00 H ATOM 681 HH21 ARG A 170 15.548 12.856 4.970 1.00 0.00 H ATOM 682 HH22 ARG A 170 15.152 11.724 6.220 1.00 0.00 H ATOM 683 N GLU A 171 10.369 12.180 4.846 1.00 0.00 N ATOM 684 CA GLU A 171 9.218 11.331 5.130 1.00 0.00 C ATOM 685 C GLU A 171 7.975 12.175 5.394 1.00 0.00 C ATOM 686 O GLU A 171 8.071 13.312 5.855 1.00 0.00 O ATOM 687 CB GLU A 171 9.505 10.431 6.333 1.00 0.00 C ATOM 688 CG GLU A 171 10.547 9.360 6.056 1.00 0.00 C ATOM 689 CD GLU A 171 11.630 9.313 7.116 1.00 0.00 C ATOM 690 OE1 GLU A 171 11.392 8.707 8.182 1.00 0.00 O ATOM 691 OE2 GLU A 171 12.718 9.881 6.880 1.00 0.00 O ATOM 692 H GLU A 171 11.153 12.138 5.435 1.00 0.00 H ATOM 693 HA GLU A 171 9.041 10.713 4.264 1.00 0.00 H ATOM 694 HB2 GLU A 171 9.854 11.043 7.151 1.00 0.00 H ATOM 695 HB3 GLU A 171 8.588 9.943 6.627 1.00 0.00 H ATOM 696 HG2 GLU A 171 10.057 8.399 6.022 1.00 0.00 H ATOM 697 HG3 GLU A 171 11.008 9.564 5.101 1.00 0.00 H ATOM 698 N THR A 172 6.809 11.610 5.099 1.00 0.00 N ATOM 699 CA THR A 172 5.548 12.312 5.305 1.00 0.00 C ATOM 700 C THR A 172 4.379 11.330 5.369 1.00 0.00 C ATOM 701 O THR A 172 3.786 10.990 4.344 1.00 0.00 O ATOM 702 CB THR A 172 5.315 13.322 4.181 1.00 0.00 C ATOM 703 OG1 THR A 172 6.399 14.231 4.093 1.00 0.00 O ATOM 704 CG2 THR A 172 4.050 14.134 4.357 1.00 0.00 C ATOM 705 H THR A 172 6.796 10.701 4.734 1.00 0.00 H ATOM 706 HA THR A 172 5.611 12.841 6.243 1.00 0.00 H ATOM 707 HB THR A 172 5.241 12.791 3.243 1.00 0.00 H ATOM 708 HG1 THR A 172 6.446 14.754 4.897 1.00 0.00 H ATOM 709 HG21 THR A 172 4.306 15.147 4.630 1.00 0.00 H ATOM 710 HG22 THR A 172 3.445 13.693 5.136 1.00 0.00 H ATOM 711 HG23 THR A 172 3.495 14.140 3.430 1.00 0.00 H ATOM 712 N PRO A 173 4.031 10.858 6.580 1.00 0.00 N ATOM 713 CA PRO A 173 2.925 9.911 6.769 1.00 0.00 C ATOM 714 C PRO A 173 1.569 10.546 6.482 1.00 0.00 C ATOM 715 O PRO A 173 1.158 11.489 7.157 1.00 0.00 O ATOM 716 CB PRO A 173 3.034 9.524 8.245 1.00 0.00 C ATOM 717 CG PRO A 173 3.734 10.671 8.890 1.00 0.00 C ATOM 718 CD PRO A 173 4.682 11.209 7.855 1.00 0.00 C ATOM 719 HA PRO A 173 3.048 9.033 6.152 1.00 0.00 H ATOM 720 HB2 PRO A 173 2.046 9.383 8.656 1.00 0.00 H ATOM 721 HB3 PRO A 173 3.603 8.612 8.340 1.00 0.00 H ATOM 722 HG2 PRO A 173 3.016 11.426 9.172 1.00 0.00 H ATOM 723 HG3 PRO A 173 4.281 10.328 9.755 1.00 0.00 H ATOM 724 HD2 PRO A 173 4.780 12.281 7.957 1.00 0.00 H ATOM 725 HD3 PRO A 173 5.647 10.732 7.940 1.00 0.00 H ATOM 726 N VAL A 174 0.877 10.021 5.476 1.00 0.00 N ATOM 727 CA VAL A 174 -0.433 10.537 5.100 1.00 0.00 C ATOM 728 C VAL A 174 -1.439 9.407 4.912 1.00 0.00 C ATOM 729 O VAL A 174 -1.066 8.272 4.619 1.00 0.00 O ATOM 730 CB VAL A 174 -0.362 11.360 3.800 1.00 0.00 C ATOM 731 CG1 VAL A 174 0.461 12.620 4.008 1.00 0.00 C ATOM 732 CG2 VAL A 174 0.211 10.521 2.668 1.00 0.00 C ATOM 733 H VAL A 174 1.256 9.270 4.974 1.00 0.00 H ATOM 734 HA VAL A 174 -0.778 11.185 5.893 1.00 0.00 H ATOM 735 HB VAL A 174 -1.366 11.654 3.529 1.00 0.00 H ATOM 736 HG11 VAL A 174 0.395 13.242 3.128 1.00 0.00 H ATOM 737 HG12 VAL A 174 1.491 12.353 4.185 1.00 0.00 H ATOM 738 HG13 VAL A 174 0.080 13.162 4.861 1.00 0.00 H ATOM 739 HG21 VAL A 174 0.895 9.790 3.074 1.00 0.00 H ATOM 740 HG22 VAL A 174 0.737 11.161 1.975 1.00 0.00 H ATOM 741 HG23 VAL A 174 -0.591 10.015 2.153 1.00 0.00 H ATOM 742 N GLU A 175 -2.717 9.730 5.080 1.00 0.00 N ATOM 743 CA GLU A 175 -3.781 8.745 4.924 1.00 0.00 C ATOM 744 C GLU A 175 -4.420 8.858 3.544 1.00 0.00 C ATOM 745 O GLU A 175 -4.658 9.960 3.049 1.00 0.00 O ATOM 746 CB GLU A 175 -4.840 8.930 6.011 1.00 0.00 C ATOM 747 CG GLU A 175 -5.397 10.343 6.086 1.00 0.00 C ATOM 748 CD GLU A 175 -5.089 11.023 7.406 1.00 0.00 C ATOM 749 OE1 GLU A 175 -5.381 10.426 8.463 1.00 0.00 O ATOM 750 OE2 GLU A 175 -4.559 12.155 7.383 1.00 0.00 O ATOM 751 H GLU A 175 -2.951 10.653 5.311 1.00 0.00 H ATOM 752 HA GLU A 175 -3.341 7.764 5.025 1.00 0.00 H ATOM 753 HB2 GLU A 175 -5.660 8.254 5.818 1.00 0.00 H ATOM 754 HB3 GLU A 175 -4.404 8.687 6.969 1.00 0.00 H ATOM 755 HG2 GLU A 175 -4.963 10.930 5.289 1.00 0.00 H ATOM 756 HG3 GLU A 175 -6.468 10.303 5.959 1.00 0.00 H ATOM 757 N LEU A 176 -4.691 7.713 2.927 1.00 0.00 N ATOM 758 CA LEU A 176 -5.298 7.686 1.602 1.00 0.00 C ATOM 759 C LEU A 176 -6.258 6.519 1.461 1.00 0.00 C ATOM 760 O LEU A 176 -6.679 5.915 2.448 1.00 0.00 O ATOM 761 CB LEU A 176 -4.230 7.551 0.514 1.00 0.00 C ATOM 762 CG LEU A 176 -2.802 7.908 0.935 1.00 0.00 C ATOM 763 CD1 LEU A 176 -2.148 6.736 1.649 1.00 0.00 C ATOM 764 CD2 LEU A 176 -1.980 8.323 -0.275 1.00 0.00 C ATOM 765 H LEU A 176 -4.474 6.868 3.372 1.00 0.00 H ATOM 766 HA LEU A 176 -5.837 8.610 1.455 1.00 0.00 H ATOM 767 HB2 LEU A 176 -4.243 6.519 0.167 1.00 0.00 H ATOM 768 HB3 LEU A 176 -4.510 8.186 -0.313 1.00 0.00 H ATOM 769 HG LEU A 176 -2.833 8.742 1.622 1.00 0.00 H ATOM 770 HD11 LEU A 176 -2.059 5.903 0.968 1.00 0.00 H ATOM 771 HD12 LEU A 176 -2.753 6.447 2.496 1.00 0.00 H ATOM 772 HD13 LEU A 176 -1.166 7.027 1.992 1.00 0.00 H ATOM 773 HD21 LEU A 176 -2.246 9.330 -0.563 1.00 0.00 H ATOM 774 HD22 LEU A 176 -2.178 7.649 -1.093 1.00 0.00 H ATOM 775 HD23 LEU A 176 -0.928 8.286 -0.026 1.00 0.00 H ATOM 776 N ASP A 177 -6.570 6.193 0.214 1.00 0.00 N ATOM 777 CA ASP A 177 -7.444 5.085 -0.088 1.00 0.00 C ATOM 778 C ASP A 177 -7.123 4.527 -1.468 1.00 0.00 C ATOM 779 O ASP A 177 -6.557 5.218 -2.314 1.00 0.00 O ATOM 780 CB ASP A 177 -8.913 5.505 -0.016 1.00 0.00 C ATOM 781 CG ASP A 177 -9.213 6.373 1.191 1.00 0.00 C ATOM 782 OD1 ASP A 177 -9.171 5.851 2.325 1.00 0.00 O ATOM 783 OD2 ASP A 177 -9.492 7.577 1.002 1.00 0.00 O ATOM 784 H ASP A 177 -6.180 6.704 -0.526 1.00 0.00 H ATOM 785 HA ASP A 177 -7.252 4.322 0.646 1.00 0.00 H ATOM 786 HB2 ASP A 177 -9.166 6.059 -0.906 1.00 0.00 H ATOM 787 HB3 ASP A 177 -9.531 4.621 0.038 1.00 0.00 H ATOM 788 N PHE A 178 -7.480 3.271 -1.681 1.00 0.00 N ATOM 789 CA PHE A 178 -7.233 2.595 -2.954 1.00 0.00 C ATOM 790 C PHE A 178 -7.623 3.472 -4.144 1.00 0.00 C ATOM 791 O PHE A 178 -7.049 3.357 -5.227 1.00 0.00 O ATOM 792 CB PHE A 178 -8.010 1.278 -3.010 1.00 0.00 C ATOM 793 CG PHE A 178 -7.239 0.099 -2.493 1.00 0.00 C ATOM 794 CD1 PHE A 178 -6.883 0.020 -1.156 1.00 0.00 C ATOM 795 CD2 PHE A 178 -6.872 -0.932 -3.344 1.00 0.00 C ATOM 796 CE1 PHE A 178 -6.174 -1.067 -0.677 1.00 0.00 C ATOM 797 CE2 PHE A 178 -6.164 -2.019 -2.871 1.00 0.00 C ATOM 798 CZ PHE A 178 -5.814 -2.087 -1.536 1.00 0.00 C ATOM 799 H PHE A 178 -7.915 2.780 -0.958 1.00 0.00 H ATOM 800 HA PHE A 178 -6.178 2.379 -3.014 1.00 0.00 H ATOM 801 HB2 PHE A 178 -8.907 1.374 -2.415 1.00 0.00 H ATOM 802 HB3 PHE A 178 -8.285 1.074 -4.034 1.00 0.00 H ATOM 803 HD1 PHE A 178 -7.163 0.816 -0.484 1.00 0.00 H ATOM 804 HD2 PHE A 178 -7.144 -0.880 -4.387 1.00 0.00 H ATOM 805 HE1 PHE A 178 -5.901 -1.117 0.366 1.00 0.00 H ATOM 806 HE2 PHE A 178 -5.883 -2.816 -3.544 1.00 0.00 H ATOM 807 HZ PHE A 178 -5.261 -2.937 -1.165 1.00 0.00 H ATOM 808 N SER A 179 -8.608 4.342 -3.940 1.00 0.00 N ATOM 809 CA SER A 179 -9.082 5.230 -5.000 1.00 0.00 C ATOM 810 C SER A 179 -8.117 6.391 -5.243 1.00 0.00 C ATOM 811 O SER A 179 -8.331 7.202 -6.144 1.00 0.00 O ATOM 812 CB SER A 179 -10.467 5.774 -4.652 1.00 0.00 C ATOM 813 OG SER A 179 -11.330 4.735 -4.220 1.00 0.00 O ATOM 814 H SER A 179 -9.033 4.383 -3.057 1.00 0.00 H ATOM 815 HA SER A 179 -9.156 4.647 -5.906 1.00 0.00 H ATOM 816 HB2 SER A 179 -10.377 6.502 -3.860 1.00 0.00 H ATOM 817 HB3 SER A 179 -10.897 6.242 -5.524 1.00 0.00 H ATOM 818 HG SER A 179 -11.147 4.531 -3.299 1.00 0.00 H ATOM 819 N GLN A 180 -7.059 6.473 -4.441 1.00 0.00 N ATOM 820 CA GLN A 180 -6.077 7.543 -4.583 1.00 0.00 C ATOM 821 C GLN A 180 -4.650 6.995 -4.585 1.00 0.00 C ATOM 822 O GLN A 180 -3.689 7.748 -4.423 1.00 0.00 O ATOM 823 CB GLN A 180 -6.239 8.561 -3.452 1.00 0.00 C ATOM 824 CG GLN A 180 -7.610 9.214 -3.414 1.00 0.00 C ATOM 825 CD GLN A 180 -7.755 10.324 -4.437 1.00 0.00 C ATOM 826 OE1 GLN A 180 -7.639 10.094 -5.641 1.00 0.00 O ATOM 827 NE2 GLN A 180 -8.012 11.537 -3.961 1.00 0.00 N ATOM 828 H GLN A 180 -6.937 5.805 -3.738 1.00 0.00 H ATOM 829 HA GLN A 180 -6.261 8.037 -5.525 1.00 0.00 H ATOM 830 HB2 GLN A 180 -6.076 8.062 -2.509 1.00 0.00 H ATOM 831 HB3 GLN A 180 -5.498 9.336 -3.572 1.00 0.00 H ATOM 832 HG2 GLN A 180 -8.359 8.464 -3.613 1.00 0.00 H ATOM 833 HG3 GLN A 180 -7.769 9.630 -2.429 1.00 0.00 H ATOM 834 HE21 GLN A 180 -8.091 11.648 -2.991 1.00 0.00 H ATOM 835 HE22 GLN A 180 -8.110 12.273 -4.602 1.00 0.00 H ATOM 836 N VAL A 181 -4.515 5.685 -4.774 1.00 0.00 N ATOM 837 CA VAL A 181 -3.201 5.052 -4.798 1.00 0.00 C ATOM 838 C VAL A 181 -3.140 3.947 -5.846 1.00 0.00 C ATOM 839 O VAL A 181 -4.159 3.562 -6.417 1.00 0.00 O ATOM 840 CB VAL A 181 -2.840 4.458 -3.423 1.00 0.00 C ATOM 841 CG1 VAL A 181 -2.576 5.567 -2.416 1.00 0.00 C ATOM 842 CG2 VAL A 181 -3.945 3.534 -2.934 1.00 0.00 C ATOM 843 H VAL A 181 -5.314 5.132 -4.902 1.00 0.00 H ATOM 844 HA VAL A 181 -2.471 5.810 -5.042 1.00 0.00 H ATOM 845 HB VAL A 181 -1.935 3.879 -3.531 1.00 0.00 H ATOM 846 HG11 VAL A 181 -2.191 5.138 -1.501 1.00 0.00 H ATOM 847 HG12 VAL A 181 -3.500 6.090 -2.207 1.00 0.00 H ATOM 848 HG13 VAL A 181 -1.855 6.258 -2.822 1.00 0.00 H ATOM 849 HG21 VAL A 181 -4.891 3.858 -3.340 1.00 0.00 H ATOM 850 HG22 VAL A 181 -3.987 3.561 -1.855 1.00 0.00 H ATOM 851 HG23 VAL A 181 -3.739 2.525 -3.260 1.00 0.00 H ATOM 852 N VAL A 182 -1.936 3.444 -6.096 1.00 0.00 N ATOM 853 CA VAL A 182 -1.740 2.383 -7.078 1.00 0.00 C ATOM 854 C VAL A 182 -0.680 1.392 -6.609 1.00 0.00 C ATOM 855 O VAL A 182 0.279 1.766 -5.934 1.00 0.00 O ATOM 856 CB VAL A 182 -1.323 2.954 -8.445 1.00 0.00 C ATOM 857 CG1 VAL A 182 -2.460 3.758 -9.059 1.00 0.00 C ATOM 858 CG2 VAL A 182 -0.070 3.806 -8.309 1.00 0.00 C ATOM 859 H VAL A 182 -1.161 3.793 -5.609 1.00 0.00 H ATOM 860 HA VAL A 182 -2.678 1.863 -7.199 1.00 0.00 H ATOM 861 HB VAL A 182 -1.101 2.127 -9.104 1.00 0.00 H ATOM 862 HG11 VAL A 182 -3.194 3.084 -9.474 1.00 0.00 H ATOM 863 HG12 VAL A 182 -2.070 4.392 -9.841 1.00 0.00 H ATOM 864 HG13 VAL A 182 -2.920 4.368 -8.297 1.00 0.00 H ATOM 865 HG21 VAL A 182 0.799 3.166 -8.276 1.00 0.00 H ATOM 866 HG22 VAL A 182 -0.125 4.385 -7.400 1.00 0.00 H ATOM 867 HG23 VAL A 182 0.007 4.471 -9.156 1.00 0.00 H ATOM 868 N LYS A 183 -0.859 0.127 -6.972 1.00 0.00 N ATOM 869 CA LYS A 183 0.081 -0.919 -6.588 1.00 0.00 C ATOM 870 C LYS A 183 1.268 -0.965 -7.547 1.00 0.00 C ATOM 871 O LYS A 183 1.093 -0.973 -8.765 1.00 0.00 O ATOM 872 CB LYS A 183 -0.618 -2.281 -6.561 1.00 0.00 C ATOM 873 CG LYS A 183 -0.082 -3.219 -5.491 1.00 0.00 C ATOM 874 CD LYS A 183 1.182 -3.926 -5.954 1.00 0.00 C ATOM 875 CE LYS A 183 0.898 -4.888 -7.096 1.00 0.00 C ATOM 876 NZ LYS A 183 1.020 -6.309 -6.669 1.00 0.00 N ATOM 877 H LYS A 183 -1.644 -0.110 -7.510 1.00 0.00 H ATOM 878 HA LYS A 183 0.444 -0.692 -5.597 1.00 0.00 H ATOM 879 HB2 LYS A 183 -1.671 -2.127 -6.379 1.00 0.00 H ATOM 880 HB3 LYS A 183 -0.493 -2.756 -7.522 1.00 0.00 H ATOM 881 HG2 LYS A 183 0.142 -2.647 -4.603 1.00 0.00 H ATOM 882 HG3 LYS A 183 -0.837 -3.958 -5.265 1.00 0.00 H ATOM 883 HD2 LYS A 183 1.894 -3.186 -6.288 1.00 0.00 H ATOM 884 HD3 LYS A 183 1.598 -4.479 -5.123 1.00 0.00 H ATOM 885 HE2 LYS A 183 -0.105 -4.716 -7.456 1.00 0.00 H ATOM 886 HE3 LYS A 183 1.602 -4.699 -7.892 1.00 0.00 H ATOM 887 HZ1 LYS A 183 1.443 -6.877 -7.431 1.00 0.00 H ATOM 888 HZ2 LYS A 183 0.082 -6.697 -6.444 1.00 0.00 H ATOM 889 HZ3 LYS A 183 1.623 -6.379 -5.825 1.00 0.00 H ATOM 890 N ALA A 184 2.473 -0.994 -6.989 1.00 0.00 N ATOM 891 CA ALA A 184 3.689 -1.039 -7.794 1.00 0.00 C ATOM 892 C ALA A 184 4.569 -2.217 -7.394 1.00 0.00 C ATOM 893 O ALA A 184 4.974 -2.277 -6.214 1.00 0.00 O ATOM 894 CB ALA A 184 4.457 0.267 -7.660 1.00 0.00 C ATOM 895 OXT ALA A 184 4.845 -3.070 -8.263 1.00 0.00 O ATOM 896 H ALA A 184 2.548 -0.985 -6.012 1.00 0.00 H ATOM 897 HA ALA A 184 3.398 -1.153 -8.828 1.00 0.00 H ATOM 898 HB1 ALA A 184 5.468 0.128 -8.016 1.00 0.00 H ATOM 899 HB2 ALA A 184 4.480 0.566 -6.622 1.00 0.00 H ATOM 900 HB3 ALA A 184 3.971 1.033 -8.245 1.00 0.00 H TER 901 ALA A 184 ENDMDL MODEL 2 ATOM 1 N ALA A 127 0.431 -14.248 -12.082 1.00 0.00 N ATOM 2 CA ALA A 127 1.006 -13.002 -11.514 1.00 0.00 C ATOM 3 C ALA A 127 0.324 -12.634 -10.200 1.00 0.00 C ATOM 4 O ALA A 127 0.936 -12.025 -9.322 1.00 0.00 O ATOM 5 CB ALA A 127 0.879 -11.860 -12.512 1.00 0.00 C ATOM 6 H1 ALA A 127 0.236 -14.897 -11.292 1.00 0.00 H ATOM 7 H2 ALA A 127 1.132 -14.651 -12.736 1.00 0.00 H ATOM 8 H3 ALA A 127 -0.446 -13.996 -12.581 1.00 0.00 H ATOM 9 HA ALA A 127 2.056 -13.166 -11.327 1.00 0.00 H ATOM 10 HB1 ALA A 127 1.622 -11.109 -12.295 1.00 0.00 H ATOM 11 HB2 ALA A 127 -0.107 -11.426 -12.437 1.00 0.00 H ATOM 12 HB3 ALA A 127 1.030 -12.238 -13.512 1.00 0.00 H ATOM 13 N GLN A 128 -0.944 -13.009 -10.071 1.00 0.00 N ATOM 14 CA GLN A 128 -1.708 -12.720 -8.863 1.00 0.00 C ATOM 15 C GLN A 128 -1.802 -11.216 -8.625 1.00 0.00 C ATOM 16 O GLN A 128 -0.991 -10.443 -9.135 1.00 0.00 O ATOM 17 CB GLN A 128 -1.065 -13.402 -7.654 1.00 0.00 C ATOM 18 CG GLN A 128 -2.050 -14.192 -6.807 1.00 0.00 C ATOM 19 CD GLN A 128 -1.931 -15.689 -7.018 1.00 0.00 C ATOM 20 OE1 GLN A 128 -1.185 -16.149 -7.881 1.00 0.00 O ATOM 21 NE2 GLN A 128 -2.672 -16.458 -6.228 1.00 0.00 N ATOM 22 H GLN A 128 -1.377 -13.493 -10.806 1.00 0.00 H ATOM 23 HA GLN A 128 -2.704 -13.113 -9.000 1.00 0.00 H ATOM 24 HB2 GLN A 128 -0.300 -14.080 -8.001 1.00 0.00 H ATOM 25 HB3 GLN A 128 -0.609 -12.650 -7.027 1.00 0.00 H ATOM 26 HG2 GLN A 128 -1.864 -13.976 -5.765 1.00 0.00 H ATOM 27 HG3 GLN A 128 -3.053 -13.884 -7.063 1.00 0.00 H ATOM 28 HE21 GLN A 128 -3.244 -16.024 -5.561 1.00 0.00 H ATOM 29 HE22 GLN A 128 -2.615 -17.430 -6.343 1.00 0.00 H ATOM 30 N VAL A 129 -2.799 -10.809 -7.846 1.00 0.00 N ATOM 31 CA VAL A 129 -3.002 -9.399 -7.537 1.00 0.00 C ATOM 32 C VAL A 129 -3.359 -9.207 -6.067 1.00 0.00 C ATOM 33 O VAL A 129 -4.151 -8.331 -5.718 1.00 0.00 O ATOM 34 CB VAL A 129 -4.113 -8.785 -8.410 1.00 0.00 C ATOM 35 CG1 VAL A 129 -3.635 -8.620 -9.845 1.00 0.00 C ATOM 36 CG2 VAL A 129 -5.370 -9.642 -8.355 1.00 0.00 C ATOM 37 H VAL A 129 -3.413 -11.473 -7.468 1.00 0.00 H ATOM 38 HA VAL A 129 -2.080 -8.876 -7.745 1.00 0.00 H ATOM 39 HB VAL A 129 -4.352 -7.807 -8.019 1.00 0.00 H ATOM 40 HG11 VAL A 129 -3.753 -9.553 -10.374 1.00 0.00 H ATOM 41 HG12 VAL A 129 -2.594 -8.334 -9.846 1.00 0.00 H ATOM 42 HG13 VAL A 129 -4.220 -7.853 -10.332 1.00 0.00 H ATOM 43 HG21 VAL A 129 -5.985 -9.433 -9.216 1.00 0.00 H ATOM 44 HG22 VAL A 129 -5.920 -9.414 -7.455 1.00 0.00 H ATOM 45 HG23 VAL A 129 -5.093 -10.686 -8.353 1.00 0.00 H ATOM 46 N ALA A 130 -2.770 -10.033 -5.209 1.00 0.00 N ATOM 47 CA ALA A 130 -3.025 -9.957 -3.776 1.00 0.00 C ATOM 48 C ALA A 130 -2.257 -8.802 -3.141 1.00 0.00 C ATOM 49 O ALA A 130 -1.091 -8.569 -3.462 1.00 0.00 O ATOM 50 CB ALA A 130 -2.654 -11.271 -3.104 1.00 0.00 C ATOM 51 H ALA A 130 -2.149 -10.711 -5.548 1.00 0.00 H ATOM 52 HA ALA A 130 -4.083 -9.794 -3.633 1.00 0.00 H ATOM 53 HB1 ALA A 130 -1.671 -11.185 -2.664 1.00 0.00 H ATOM 54 HB2 ALA A 130 -2.652 -12.063 -3.839 1.00 0.00 H ATOM 55 HB3 ALA A 130 -3.375 -11.497 -2.333 1.00 0.00 H ATOM 56 N PHE A 131 -2.918 -8.083 -2.241 1.00 0.00 N ATOM 57 CA PHE A 131 -2.298 -6.951 -1.561 1.00 0.00 C ATOM 58 C PHE A 131 -1.666 -7.387 -0.244 1.00 0.00 C ATOM 59 O PHE A 131 -2.128 -8.333 0.395 1.00 0.00 O ATOM 60 CB PHE A 131 -3.332 -5.855 -1.305 1.00 0.00 C ATOM 61 CG PHE A 131 -2.728 -4.490 -1.124 1.00 0.00 C ATOM 62 CD1 PHE A 131 -2.072 -3.867 -2.173 1.00 0.00 C ATOM 63 CD2 PHE A 131 -2.817 -3.836 0.092 1.00 0.00 C ATOM 64 CE1 PHE A 131 -1.513 -2.613 -2.010 1.00 0.00 C ATOM 65 CE2 PHE A 131 -2.262 -2.582 0.261 1.00 0.00 C ATOM 66 CZ PHE A 131 -1.608 -1.969 -0.790 1.00 0.00 C ATOM 67 H PHE A 131 -3.845 -8.317 -2.028 1.00 0.00 H ATOM 68 HA PHE A 131 -1.525 -6.561 -2.206 1.00 0.00 H ATOM 69 HB2 PHE A 131 -4.012 -5.808 -2.143 1.00 0.00 H ATOM 70 HB3 PHE A 131 -3.888 -6.094 -0.411 1.00 0.00 H ATOM 71 HD1 PHE A 131 -1.998 -4.368 -3.126 1.00 0.00 H ATOM 72 HD2 PHE A 131 -3.326 -4.314 0.917 1.00 0.00 H ATOM 73 HE1 PHE A 131 -1.005 -2.135 -2.834 1.00 0.00 H ATOM 74 HE2 PHE A 131 -2.336 -2.081 1.216 1.00 0.00 H ATOM 75 HZ PHE A 131 -1.174 -0.988 -0.661 1.00 0.00 H ATOM 76 N ARG A 132 -0.607 -6.691 0.157 1.00 0.00 N ATOM 77 CA ARG A 132 0.090 -7.004 1.399 1.00 0.00 C ATOM 78 C ARG A 132 0.613 -5.735 2.064 1.00 0.00 C ATOM 79 O ARG A 132 0.999 -4.783 1.386 1.00 0.00 O ATOM 80 CB ARG A 132 1.247 -7.968 1.131 1.00 0.00 C ATOM 81 CG ARG A 132 0.809 -9.415 0.966 1.00 0.00 C ATOM 82 CD ARG A 132 1.757 -10.183 0.059 1.00 0.00 C ATOM 83 NE ARG A 132 2.829 -10.830 0.809 1.00 0.00 N ATOM 84 CZ ARG A 132 3.888 -11.406 0.242 1.00 0.00 C ATOM 85 NH1 ARG A 132 4.018 -11.418 -1.078 1.00 0.00 N ATOM 86 NH2 ARG A 132 4.818 -11.972 0.999 1.00 0.00 N ATOM 87 H ARG A 132 -0.287 -5.948 -0.396 1.00 0.00 H ATOM 88 HA ARG A 132 -0.617 -7.478 2.064 1.00 0.00 H ATOM 89 HB2 ARG A 132 1.752 -7.662 0.228 1.00 0.00 H ATOM 90 HB3 ARG A 132 1.940 -7.917 1.957 1.00 0.00 H ATOM 91 HG2 ARG A 132 0.792 -9.889 1.936 1.00 0.00 H ATOM 92 HG3 ARG A 132 -0.182 -9.434 0.537 1.00 0.00 H ATOM 93 HD2 ARG A 132 1.195 -10.937 -0.470 1.00 0.00 H ATOM 94 HD3 ARG A 132 2.191 -9.494 -0.651 1.00 0.00 H ATOM 95 HE ARG A 132 2.758 -10.836 1.787 1.00 0.00 H ATOM 96 HH11 ARG A 132 3.319 -10.993 -1.654 1.00 0.00 H ATOM 97 HH12 ARG A 132 4.814 -11.851 -1.497 1.00 0.00 H ATOM 98 HH21 ARG A 132 4.726 -11.966 1.995 1.00 0.00 H ATOM 99 HH22 ARG A 132 5.613 -12.405 0.574 1.00 0.00 H ATOM 100 N GLU A 133 0.624 -5.728 3.392 1.00 0.00 N ATOM 101 CA GLU A 133 1.102 -4.576 4.147 1.00 0.00 C ATOM 102 C GLU A 133 2.585 -4.331 3.886 1.00 0.00 C ATOM 103 O GLU A 133 3.366 -5.274 3.754 1.00 0.00 O ATOM 104 CB GLU A 133 0.863 -4.785 5.643 1.00 0.00 C ATOM 105 CG GLU A 133 1.428 -6.093 6.171 1.00 0.00 C ATOM 106 CD GLU A 133 0.376 -7.177 6.284 1.00 0.00 C ATOM 107 OE1 GLU A 133 -0.371 -7.179 7.285 1.00 0.00 O ATOM 108 OE2 GLU A 133 0.299 -8.028 5.372 1.00 0.00 O ATOM 109 H GLU A 133 0.303 -6.517 3.876 1.00 0.00 H ATOM 110 HA GLU A 133 0.544 -3.711 3.820 1.00 0.00 H ATOM 111 HB2 GLU A 133 1.324 -3.972 6.186 1.00 0.00 H ATOM 112 HB3 GLU A 133 -0.200 -4.775 5.831 1.00 0.00 H ATOM 113 HG2 GLU A 133 2.203 -6.433 5.501 1.00 0.00 H ATOM 114 HG3 GLU A 133 1.851 -5.918 7.150 1.00 0.00 H ATOM 115 N GLY A 134 2.967 -3.061 3.813 1.00 0.00 N ATOM 116 CA GLY A 134 4.356 -2.717 3.568 1.00 0.00 C ATOM 117 C GLY A 134 4.666 -2.539 2.092 1.00 0.00 C ATOM 118 O GLY A 134 5.717 -2.006 1.735 1.00 0.00 O ATOM 119 H GLY A 134 2.301 -2.351 3.925 1.00 0.00 H ATOM 120 HA2 GLY A 134 4.582 -1.796 4.083 1.00 0.00 H ATOM 121 HA3 GLY A 134 4.983 -3.503 3.963 1.00 0.00 H ATOM 122 N ASP A 135 3.756 -2.989 1.233 1.00 0.00 N ATOM 123 CA ASP A 135 3.943 -2.875 -0.210 1.00 0.00 C ATOM 124 C ASP A 135 4.218 -1.429 -0.614 1.00 0.00 C ATOM 125 O ASP A 135 3.996 -0.504 0.167 1.00 0.00 O ATOM 126 CB ASP A 135 2.710 -3.398 -0.948 1.00 0.00 C ATOM 127 CG ASP A 135 2.770 -4.894 -1.186 1.00 0.00 C ATOM 128 OD1 ASP A 135 3.884 -5.456 -1.148 1.00 0.00 O ATOM 129 OD2 ASP A 135 1.703 -5.504 -1.407 1.00 0.00 O ATOM 130 H ASP A 135 2.938 -3.407 1.575 1.00 0.00 H ATOM 131 HA ASP A 135 4.796 -3.479 -0.482 1.00 0.00 H ATOM 132 HB2 ASP A 135 1.828 -3.181 -0.364 1.00 0.00 H ATOM 133 HB3 ASP A 135 2.633 -2.903 -1.906 1.00 0.00 H ATOM 134 N GLN A 136 4.705 -1.243 -1.837 1.00 0.00 N ATOM 135 CA GLN A 136 5.013 0.090 -2.341 1.00 0.00 C ATOM 136 C GLN A 136 4.153 0.430 -3.555 1.00 0.00 C ATOM 137 O GLN A 136 4.264 -0.206 -4.604 1.00 0.00 O ATOM 138 CB GLN A 136 6.495 0.189 -2.710 1.00 0.00 C ATOM 139 CG GLN A 136 6.996 -0.985 -3.533 1.00 0.00 C ATOM 140 CD GLN A 136 8.034 -0.576 -4.560 1.00 0.00 C ATOM 141 OE1 GLN A 136 9.070 -0.005 -4.218 1.00 0.00 O ATOM 142 NE2 GLN A 136 7.761 -0.868 -5.826 1.00 0.00 N ATOM 143 H GLN A 136 4.863 -2.021 -2.413 1.00 0.00 H ATOM 144 HA GLN A 136 4.800 0.800 -1.557 1.00 0.00 H ATOM 145 HB2 GLN A 136 6.652 1.094 -3.277 1.00 0.00 H ATOM 146 HB3 GLN A 136 7.077 0.238 -1.801 1.00 0.00 H ATOM 147 HG2 GLN A 136 7.437 -1.713 -2.869 1.00 0.00 H ATOM 148 HG3 GLN A 136 6.157 -1.431 -4.049 1.00 0.00 H ATOM 149 HE21 GLN A 136 6.917 -1.325 -6.024 1.00 0.00 H ATOM 150 HE22 GLN A 136 8.415 -0.615 -6.511 1.00 0.00 H ATOM 151 N VAL A 137 3.298 1.437 -3.405 1.00 0.00 N ATOM 152 CA VAL A 137 2.421 1.866 -4.487 1.00 0.00 C ATOM 153 C VAL A 137 2.633 3.341 -4.807 1.00 0.00 C ATOM 154 O VAL A 137 2.969 4.132 -3.926 1.00 0.00 O ATOM 155 CB VAL A 137 0.941 1.636 -4.133 1.00 0.00 C ATOM 156 CG1 VAL A 137 0.634 0.147 -4.057 1.00 0.00 C ATOM 157 CG2 VAL A 137 0.592 2.327 -2.824 1.00 0.00 C ATOM 158 H VAL A 137 3.260 1.905 -2.545 1.00 0.00 H ATOM 159 HA VAL A 137 2.657 1.278 -5.363 1.00 0.00 H ATOM 160 HB VAL A 137 0.333 2.066 -4.917 1.00 0.00 H ATOM 161 HG11 VAL A 137 0.235 -0.187 -5.004 1.00 0.00 H ATOM 162 HG12 VAL A 137 -0.091 -0.031 -3.277 1.00 0.00 H ATOM 163 HG13 VAL A 137 1.542 -0.396 -3.838 1.00 0.00 H ATOM 164 HG21 VAL A 137 0.677 3.396 -2.947 1.00 0.00 H ATOM 165 HG22 VAL A 137 1.269 1.998 -2.051 1.00 0.00 H ATOM 166 HG23 VAL A 137 -0.421 2.078 -2.544 1.00 0.00 H ATOM 167 N ARG A 138 2.434 3.708 -6.068 1.00 0.00 N ATOM 168 CA ARG A 138 2.608 5.092 -6.496 1.00 0.00 C ATOM 169 C ARG A 138 1.387 5.930 -6.133 1.00 0.00 C ATOM 170 O ARG A 138 0.342 5.400 -5.757 1.00 0.00 O ATOM 171 CB ARG A 138 2.860 5.160 -8.004 1.00 0.00 C ATOM 172 CG ARG A 138 4.017 6.071 -8.389 1.00 0.00 C ATOM 173 CD ARG A 138 5.356 5.458 -8.015 1.00 0.00 C ATOM 174 NE ARG A 138 5.814 4.492 -9.011 1.00 0.00 N ATOM 175 CZ ARG A 138 7.068 4.052 -9.096 1.00 0.00 C ATOM 176 NH1 ARG A 138 7.991 4.488 -8.248 1.00 0.00 N ATOM 177 NH2 ARG A 138 7.398 3.174 -10.032 1.00 0.00 N ATOM 178 H ARG A 138 2.166 3.034 -6.727 1.00 0.00 H ATOM 179 HA ARG A 138 3.467 5.491 -5.980 1.00 0.00 H ATOM 180 HB2 ARG A 138 3.078 4.166 -8.366 1.00 0.00 H ATOM 181 HB3 ARG A 138 1.968 5.524 -8.492 1.00 0.00 H ATOM 182 HG2 ARG A 138 3.994 6.236 -9.456 1.00 0.00 H ATOM 183 HG3 ARG A 138 3.907 7.016 -7.877 1.00 0.00 H ATOM 184 HD2 ARG A 138 6.089 6.248 -7.931 1.00 0.00 H ATOM 185 HD3 ARG A 138 5.256 4.959 -7.062 1.00 0.00 H ATOM 186 HE ARG A 138 5.152 4.154 -9.650 1.00 0.00 H ATOM 187 HH11 ARG A 138 7.748 5.151 -7.540 1.00 0.00 H ATOM 188 HH12 ARG A 138 8.929 4.153 -8.317 1.00 0.00 H ATOM 189 HH21 ARG A 138 6.707 2.841 -10.674 1.00 0.00 H ATOM 190 HH22 ARG A 138 8.340 2.842 -10.096 1.00 0.00 H ATOM 191 N VAL A 139 1.531 7.245 -6.249 1.00 0.00 N ATOM 192 CA VAL A 139 0.449 8.170 -5.936 1.00 0.00 C ATOM 193 C VAL A 139 -0.545 8.262 -7.092 1.00 0.00 C ATOM 194 O VAL A 139 -0.274 7.783 -8.193 1.00 0.00 O ATOM 195 CB VAL A 139 0.992 9.579 -5.627 1.00 0.00 C ATOM 196 CG1 VAL A 139 -0.061 10.426 -4.929 1.00 0.00 C ATOM 197 CG2 VAL A 139 2.257 9.495 -4.784 1.00 0.00 C ATOM 198 H VAL A 139 2.391 7.603 -6.553 1.00 0.00 H ATOM 199 HA VAL A 139 -0.064 7.803 -5.059 1.00 0.00 H ATOM 200 HB VAL A 139 1.242 10.056 -6.563 1.00 0.00 H ATOM 201 HG11 VAL A 139 -0.626 10.977 -5.666 1.00 0.00 H ATOM 202 HG12 VAL A 139 0.422 11.116 -4.254 1.00 0.00 H ATOM 203 HG13 VAL A 139 -0.727 9.784 -4.371 1.00 0.00 H ATOM 204 HG21 VAL A 139 2.192 8.642 -4.123 1.00 0.00 H ATOM 205 HG22 VAL A 139 2.361 10.396 -4.199 1.00 0.00 H ATOM 206 HG23 VAL A 139 3.115 9.385 -5.430 1.00 0.00 H ATOM 207 N VAL A 140 -1.697 8.876 -6.835 1.00 0.00 N ATOM 208 CA VAL A 140 -2.728 9.022 -7.856 1.00 0.00 C ATOM 209 C VAL A 140 -2.414 10.176 -8.811 1.00 0.00 C ATOM 210 O VAL A 140 -2.151 9.953 -9.993 1.00 0.00 O ATOM 211 CB VAL A 140 -4.135 9.221 -7.228 1.00 0.00 C ATOM 212 CG1 VAL A 140 -4.096 10.194 -6.054 1.00 0.00 C ATOM 213 CG2 VAL A 140 -5.139 9.683 -8.278 1.00 0.00 C ATOM 214 H VAL A 140 -1.858 9.230 -5.938 1.00 0.00 H ATOM 215 HA VAL A 140 -2.748 8.104 -8.427 1.00 0.00 H ATOM 216 HB VAL A 140 -4.468 8.265 -6.853 1.00 0.00 H ATOM 217 HG11 VAL A 140 -3.076 10.479 -5.849 1.00 0.00 H ATOM 218 HG12 VAL A 140 -4.515 9.719 -5.179 1.00 0.00 H ATOM 219 HG13 VAL A 140 -4.672 11.075 -6.295 1.00 0.00 H ATOM 220 HG21 VAL A 140 -4.760 9.457 -9.264 1.00 0.00 H ATOM 221 HG22 VAL A 140 -5.291 10.749 -8.186 1.00 0.00 H ATOM 222 HG23 VAL A 140 -6.078 9.172 -8.128 1.00 0.00 H ATOM 223 N SER A 141 -2.443 11.406 -8.305 1.00 0.00 N ATOM 224 CA SER A 141 -2.161 12.574 -9.130 1.00 0.00 C ATOM 225 C SER A 141 -1.785 13.777 -8.269 1.00 0.00 C ATOM 226 O SER A 141 -1.475 13.635 -7.085 1.00 0.00 O ATOM 227 CB SER A 141 -3.375 12.910 -10.001 1.00 0.00 C ATOM 228 OG SER A 141 -2.983 13.227 -11.324 1.00 0.00 O ATOM 229 H SER A 141 -2.656 11.530 -7.360 1.00 0.00 H ATOM 230 HA SER A 141 -1.328 12.332 -9.771 1.00 0.00 H ATOM 231 HB2 SER A 141 -4.040 12.059 -10.031 1.00 0.00 H ATOM 232 HB3 SER A 141 -3.895 13.758 -9.579 1.00 0.00 H ATOM 233 HG SER A 141 -3.308 12.553 -11.925 1.00 0.00 H ATOM 234 N GLY A 142 -1.814 14.964 -8.871 1.00 0.00 N ATOM 235 CA GLY A 142 -1.478 16.175 -8.147 1.00 0.00 C ATOM 236 C GLY A 142 0.019 16.401 -8.059 1.00 0.00 C ATOM 237 O GLY A 142 0.784 15.807 -8.818 1.00 0.00 O ATOM 238 H GLY A 142 -2.070 15.016 -9.817 1.00 0.00 H ATOM 239 HA2 GLY A 142 -1.930 17.018 -8.647 1.00 0.00 H ATOM 240 HA3 GLY A 142 -1.879 16.106 -7.147 1.00 0.00 H ATOM 241 N PRO A 143 0.472 17.263 -7.132 1.00 0.00 N ATOM 242 CA PRO A 143 1.900 17.554 -6.958 1.00 0.00 C ATOM 243 C PRO A 143 2.690 16.320 -6.533 1.00 0.00 C ATOM 244 O PRO A 143 3.913 16.282 -6.666 1.00 0.00 O ATOM 245 CB PRO A 143 1.922 18.615 -5.851 1.00 0.00 C ATOM 246 CG PRO A 143 0.621 18.462 -5.141 1.00 0.00 C ATOM 247 CD PRO A 143 -0.365 18.014 -6.183 1.00 0.00 C ATOM 248 HA PRO A 143 2.330 17.962 -7.860 1.00 0.00 H ATOM 249 HB2 PRO A 143 2.756 18.430 -5.190 1.00 0.00 H ATOM 250 HB3 PRO A 143 2.018 19.596 -6.292 1.00 0.00 H ATOM 251 HG2 PRO A 143 0.711 17.718 -4.364 1.00 0.00 H ATOM 252 HG3 PRO A 143 0.318 19.410 -4.722 1.00 0.00 H ATOM 253 HD2 PRO A 143 -1.117 17.376 -5.740 1.00 0.00 H ATOM 254 HD3 PRO A 143 -0.824 18.865 -6.662 1.00 0.00 H ATOM 255 N PHE A 144 1.985 15.315 -6.024 1.00 0.00 N ATOM 256 CA PHE A 144 2.623 14.081 -5.584 1.00 0.00 C ATOM 257 C PHE A 144 2.438 12.975 -6.614 1.00 0.00 C ATOM 258 O PHE A 144 2.396 11.798 -6.264 1.00 0.00 O ATOM 259 CB PHE A 144 2.046 13.620 -4.241 1.00 0.00 C ATOM 260 CG PHE A 144 1.674 14.741 -3.315 1.00 0.00 C ATOM 261 CD1 PHE A 144 2.646 15.419 -2.597 1.00 0.00 C ATOM 262 CD2 PHE A 144 0.348 15.113 -3.158 1.00 0.00 C ATOM 263 CE1 PHE A 144 2.303 16.448 -1.742 1.00 0.00 C ATOM 264 CE2 PHE A 144 -0.002 16.139 -2.305 1.00 0.00 C ATOM 265 CZ PHE A 144 0.977 16.809 -1.596 1.00 0.00 C ATOM 266 H PHE A 144 1.012 15.403 -5.945 1.00 0.00 H ATOM 267 HA PHE A 144 3.679 14.275 -5.464 1.00 0.00 H ATOM 268 HB2 PHE A 144 1.156 13.037 -4.425 1.00 0.00 H ATOM 269 HB3 PHE A 144 2.775 13.000 -3.739 1.00 0.00 H ATOM 270 HD1 PHE A 144 3.683 15.138 -2.713 1.00 0.00 H ATOM 271 HD2 PHE A 144 -0.416 14.589 -3.712 1.00 0.00 H ATOM 272 HE1 PHE A 144 3.070 16.969 -1.186 1.00 0.00 H ATOM 273 HE2 PHE A 144 -1.039 16.418 -2.194 1.00 0.00 H ATOM 274 HZ PHE A 144 0.706 17.613 -0.926 1.00 0.00 H ATOM 275 N ALA A 145 2.323 13.350 -7.885 1.00 0.00 N ATOM 276 CA ALA A 145 2.131 12.373 -8.954 1.00 0.00 C ATOM 277 C ALA A 145 3.453 11.751 -9.400 1.00 0.00 C ATOM 278 O ALA A 145 3.642 11.451 -10.579 1.00 0.00 O ATOM 279 CB ALA A 145 1.424 13.018 -10.137 1.00 0.00 C ATOM 280 H ALA A 145 2.360 14.304 -8.107 1.00 0.00 H ATOM 281 HA ALA A 145 1.497 11.589 -8.571 1.00 0.00 H ATOM 282 HB1 ALA A 145 1.073 12.250 -10.809 1.00 0.00 H ATOM 283 HB2 ALA A 145 2.112 13.665 -10.659 1.00 0.00 H ATOM 284 HB3 ALA A 145 0.584 13.597 -9.781 1.00 0.00 H ATOM 285 N ASP A 146 4.356 11.549 -8.449 1.00 0.00 N ATOM 286 CA ASP A 146 5.653 10.950 -8.737 1.00 0.00 C ATOM 287 C ASP A 146 6.286 10.410 -7.462 1.00 0.00 C ATOM 288 O ASP A 146 7.503 10.468 -7.285 1.00 0.00 O ATOM 289 CB ASP A 146 6.581 11.972 -9.396 1.00 0.00 C ATOM 290 CG ASP A 146 7.500 11.339 -10.424 1.00 0.00 C ATOM 291 OD1 ASP A 146 7.120 10.297 -10.998 1.00 0.00 O ATOM 292 OD2 ASP A 146 8.598 11.887 -10.653 1.00 0.00 O ATOM 293 H ASP A 146 4.140 11.796 -7.531 1.00 0.00 H ATOM 294 HA ASP A 146 5.491 10.126 -9.416 1.00 0.00 H ATOM 295 HB2 ASP A 146 5.985 12.724 -9.889 1.00 0.00 H ATOM 296 HB3 ASP A 146 7.189 12.440 -8.635 1.00 0.00 H ATOM 297 N PHE A 147 5.450 9.887 -6.575 1.00 0.00 N ATOM 298 CA PHE A 147 5.920 9.338 -5.308 1.00 0.00 C ATOM 299 C PHE A 147 5.253 8.000 -5.015 1.00 0.00 C ATOM 300 O PHE A 147 4.377 7.556 -5.756 1.00 0.00 O ATOM 301 CB PHE A 147 5.641 10.319 -4.169 1.00 0.00 C ATOM 302 CG PHE A 147 6.276 11.665 -4.367 1.00 0.00 C ATOM 303 CD1 PHE A 147 5.715 12.589 -5.234 1.00 0.00 C ATOM 304 CD2 PHE A 147 7.436 12.005 -3.690 1.00 0.00 C ATOM 305 CE1 PHE A 147 6.298 13.828 -5.422 1.00 0.00 C ATOM 306 CE2 PHE A 147 8.025 13.241 -3.876 1.00 0.00 C ATOM 307 CZ PHE A 147 7.456 14.153 -4.742 1.00 0.00 C ATOM 308 H PHE A 147 4.491 9.873 -6.777 1.00 0.00 H ATOM 309 HA PHE A 147 6.986 9.187 -5.388 1.00 0.00 H ATOM 310 HB2 PHE A 147 4.575 10.465 -4.081 1.00 0.00 H ATOM 311 HB3 PHE A 147 6.021 9.905 -3.246 1.00 0.00 H ATOM 312 HD1 PHE A 147 4.810 12.334 -5.765 1.00 0.00 H ATOM 313 HD2 PHE A 147 7.880 11.293 -3.010 1.00 0.00 H ATOM 314 HE1 PHE A 147 5.852 14.538 -6.101 1.00 0.00 H ATOM 315 HE2 PHE A 147 8.930 13.493 -3.343 1.00 0.00 H ATOM 316 HZ PHE A 147 7.914 15.121 -4.888 1.00 0.00 H ATOM 317 N THR A 148 5.672 7.365 -3.928 1.00 0.00 N ATOM 318 CA THR A 148 5.115 6.077 -3.534 1.00 0.00 C ATOM 319 C THR A 148 4.478 6.164 -2.151 1.00 0.00 C ATOM 320 O THR A 148 4.502 7.213 -1.509 1.00 0.00 O ATOM 321 CB THR A 148 6.199 4.998 -3.546 1.00 0.00 C ATOM 322 OG1 THR A 148 7.322 5.424 -4.298 1.00 0.00 O ATOM 323 CG2 THR A 148 5.729 3.682 -4.130 1.00 0.00 C ATOM 324 H THR A 148 6.372 7.770 -3.376 1.00 0.00 H ATOM 325 HA THR A 148 4.351 5.815 -4.252 1.00 0.00 H ATOM 326 HB THR A 148 6.521 4.813 -2.532 1.00 0.00 H ATOM 327 HG1 THR A 148 7.928 5.901 -3.727 1.00 0.00 H ATOM 328 HG21 THR A 148 5.135 3.871 -5.012 1.00 0.00 H ATOM 329 HG22 THR A 148 5.132 3.158 -3.399 1.00 0.00 H ATOM 330 HG23 THR A 148 6.585 3.080 -4.395 1.00 0.00 H ATOM 331 N GLY A 149 3.910 5.052 -1.696 1.00 0.00 N ATOM 332 CA GLY A 149 3.276 5.024 -0.391 1.00 0.00 C ATOM 333 C GLY A 149 3.402 3.675 0.288 1.00 0.00 C ATOM 334 O GLY A 149 2.867 2.677 -0.196 1.00 0.00 O ATOM 335 H GLY A 149 3.921 4.243 -2.250 1.00 0.00 H ATOM 336 HA2 GLY A 149 3.735 5.774 0.236 1.00 0.00 H ATOM 337 HA3 GLY A 149 2.228 5.259 -0.508 1.00 0.00 H ATOM 338 N THR A 150 4.111 3.644 1.412 1.00 0.00 N ATOM 339 CA THR A 150 4.306 2.407 2.160 1.00 0.00 C ATOM 340 C THR A 150 3.101 2.116 3.048 1.00 0.00 C ATOM 341 O THR A 150 2.833 2.844 4.004 1.00 0.00 O ATOM 342 CB THR A 150 5.573 2.496 3.012 1.00 0.00 C ATOM 343 OG1 THR A 150 6.556 3.286 2.368 1.00 0.00 O ATOM 344 CG2 THR A 150 6.189 1.146 3.309 1.00 0.00 C ATOM 345 H THR A 150 4.512 4.473 1.746 1.00 0.00 H ATOM 346 HA THR A 150 4.416 1.603 1.447 1.00 0.00 H ATOM 347 HB THR A 150 5.327 2.962 3.956 1.00 0.00 H ATOM 348 HG1 THR A 150 7.088 3.736 3.028 1.00 0.00 H ATOM 349 HG21 THR A 150 5.415 0.454 3.603 1.00 0.00 H ATOM 350 HG22 THR A 150 6.908 1.246 4.109 1.00 0.00 H ATOM 351 HG23 THR A 150 6.686 0.774 2.425 1.00 0.00 H ATOM 352 N VAL A 151 2.379 1.048 2.726 1.00 0.00 N ATOM 353 CA VAL A 151 1.202 0.662 3.494 1.00 0.00 C ATOM 354 C VAL A 151 1.588 0.181 4.890 1.00 0.00 C ATOM 355 O VAL A 151 2.383 -0.746 5.041 1.00 0.00 O ATOM 356 CB VAL A 151 0.407 -0.451 2.783 1.00 0.00 C ATOM 357 CG1 VAL A 151 -0.898 -0.729 3.515 1.00 0.00 C ATOM 358 CG2 VAL A 151 0.143 -0.079 1.332 1.00 0.00 C ATOM 359 H VAL A 151 2.643 0.508 1.952 1.00 0.00 H ATOM 360 HA VAL A 151 0.564 1.528 3.586 1.00 0.00 H ATOM 361 HB VAL A 151 1.000 -1.355 2.799 1.00 0.00 H ATOM 362 HG11 VAL A 151 -0.717 -0.746 4.580 1.00 0.00 H ATOM 363 HG12 VAL A 151 -1.292 -1.683 3.201 1.00 0.00 H ATOM 364 HG13 VAL A 151 -1.612 0.049 3.286 1.00 0.00 H ATOM 365 HG21 VAL A 151 -0.873 0.273 1.229 1.00 0.00 H ATOM 366 HG22 VAL A 151 0.289 -0.945 0.706 1.00 0.00 H ATOM 367 HG23 VAL A 151 0.826 0.702 1.030 1.00 0.00 H ATOM 368 N THR A 152 1.019 0.820 5.907 1.00 0.00 N ATOM 369 CA THR A 152 1.302 0.459 7.291 1.00 0.00 C ATOM 370 C THR A 152 0.132 -0.303 7.903 1.00 0.00 C ATOM 371 O THR A 152 0.277 -1.452 8.322 1.00 0.00 O ATOM 372 CB THR A 152 1.596 1.712 8.118 1.00 0.00 C ATOM 373 OG1 THR A 152 0.871 2.822 7.620 1.00 0.00 O ATOM 374 CG2 THR A 152 3.061 2.089 8.136 1.00 0.00 C ATOM 375 H THR A 152 0.393 1.552 5.723 1.00 0.00 H ATOM 376 HA THR A 152 2.175 -0.178 7.297 1.00 0.00 H ATOM 377 HB THR A 152 1.286 1.536 9.140 1.00 0.00 H ATOM 378 HG1 THR A 152 1.056 3.595 8.161 1.00 0.00 H ATOM 379 HG21 THR A 152 3.198 2.977 8.733 1.00 0.00 H ATOM 380 HG22 THR A 152 3.395 2.279 7.126 1.00 0.00 H ATOM 381 HG23 THR A 152 3.636 1.279 8.560 1.00 0.00 H ATOM 382 N GLU A 153 -1.028 0.343 7.950 1.00 0.00 N ATOM 383 CA GLU A 153 -2.225 -0.273 8.511 1.00 0.00 C ATOM 384 C GLU A 153 -3.348 -0.320 7.479 1.00 0.00 C ATOM 385 O GLU A 153 -3.282 0.346 6.444 1.00 0.00 O ATOM 386 CB GLU A 153 -2.687 0.497 9.751 1.00 0.00 C ATOM 387 CG GLU A 153 -2.357 -0.203 11.059 1.00 0.00 C ATOM 388 CD GLU A 153 -1.099 0.337 11.710 1.00 0.00 C ATOM 389 OE1 GLU A 153 -0.003 0.122 11.150 1.00 0.00 O ATOM 390 OE2 GLU A 153 -1.210 0.975 12.777 1.00 0.00 O ATOM 391 H GLU A 153 -1.082 1.257 7.600 1.00 0.00 H ATOM 392 HA GLU A 153 -1.975 -1.283 8.798 1.00 0.00 H ATOM 393 HB2 GLU A 153 -2.210 1.465 9.758 1.00 0.00 H ATOM 394 HB3 GLU A 153 -3.757 0.633 9.701 1.00 0.00 H ATOM 395 HG2 GLU A 153 -3.183 -0.070 11.743 1.00 0.00 H ATOM 396 HG3 GLU A 153 -2.219 -1.257 10.864 1.00 0.00 H ATOM 397 N ILE A 154 -4.377 -1.109 7.768 1.00 0.00 N ATOM 398 CA ILE A 154 -5.515 -1.243 6.867 1.00 0.00 C ATOM 399 C ILE A 154 -6.831 -1.068 7.617 1.00 0.00 C ATOM 400 O ILE A 154 -6.892 -1.249 8.833 1.00 0.00 O ATOM 401 CB ILE A 154 -5.521 -2.611 6.159 1.00 0.00 C ATOM 402 CG1 ILE A 154 -5.336 -3.744 7.175 1.00 0.00 C ATOM 403 CG2 ILE A 154 -4.441 -2.661 5.087 1.00 0.00 C ATOM 404 CD1 ILE A 154 -3.916 -3.887 7.687 1.00 0.00 C ATOM 405 H ILE A 154 -4.371 -1.613 8.608 1.00 0.00 H ATOM 406 HA ILE A 154 -5.437 -0.472 6.115 1.00 0.00 H ATOM 407 HB ILE A 154 -6.478 -2.732 5.672 1.00 0.00 H ATOM 408 HG12 ILE A 154 -5.974 -3.560 8.026 1.00 0.00 H ATOM 409 HG13 ILE A 154 -5.619 -4.680 6.716 1.00 0.00 H ATOM 410 HG21 ILE A 154 -4.765 -2.101 4.223 1.00 0.00 H ATOM 411 HG22 ILE A 154 -4.261 -3.688 4.805 1.00 0.00 H ATOM 412 HG23 ILE A 154 -3.530 -2.229 5.475 1.00 0.00 H ATOM 413 HD11 ILE A 154 -3.295 -3.127 7.241 1.00 0.00 H ATOM 414 HD12 ILE A 154 -3.536 -4.864 7.424 1.00 0.00 H ATOM 415 HD13 ILE A 154 -3.907 -3.775 8.761 1.00 0.00 H ATOM 416 N ASN A 155 -7.881 -0.713 6.886 1.00 0.00 N ATOM 417 CA ASN A 155 -9.197 -0.512 7.484 1.00 0.00 C ATOM 418 C ASN A 155 -10.232 -1.437 6.847 1.00 0.00 C ATOM 419 O ASN A 155 -10.884 -1.071 5.869 1.00 0.00 O ATOM 420 CB ASN A 155 -9.635 0.945 7.324 1.00 0.00 C ATOM 421 CG ASN A 155 -9.208 1.808 8.495 1.00 0.00 C ATOM 422 OD1 ASN A 155 -8.472 1.362 9.376 1.00 0.00 O ATOM 423 ND2 ASN A 155 -9.669 3.053 8.511 1.00 0.00 N ATOM 424 H ASN A 155 -7.770 -0.583 5.921 1.00 0.00 H ATOM 425 HA ASN A 155 -9.122 -0.743 8.535 1.00 0.00 H ATOM 426 HB2 ASN A 155 -9.196 1.350 6.425 1.00 0.00 H ATOM 427 HB3 ASN A 155 -10.711 0.984 7.246 1.00 0.00 H ATOM 428 HD21 ASN A 155 -10.251 3.341 7.778 1.00 0.00 H ATOM 429 HD22 ASN A 155 -9.409 3.634 9.256 1.00 0.00 H ATOM 430 N PRO A 156 -10.397 -2.653 7.397 1.00 0.00 N ATOM 431 CA PRO A 156 -11.359 -3.631 6.876 1.00 0.00 C ATOM 432 C PRO A 156 -12.800 -3.254 7.200 1.00 0.00 C ATOM 433 O PRO A 156 -13.712 -3.509 6.412 1.00 0.00 O ATOM 434 CB PRO A 156 -10.970 -4.923 7.593 1.00 0.00 C ATOM 435 CG PRO A 156 -10.353 -4.471 8.872 1.00 0.00 C ATOM 436 CD PRO A 156 -9.658 -3.172 8.564 1.00 0.00 C ATOM 437 HA PRO A 156 -11.253 -3.760 5.810 1.00 0.00 H ATOM 438 HB2 PRO A 156 -11.851 -5.521 7.767 1.00 0.00 H ATOM 439 HB3 PRO A 156 -10.265 -5.475 6.990 1.00 0.00 H ATOM 440 HG2 PRO A 156 -11.120 -4.317 9.615 1.00 0.00 H ATOM 441 HG3 PRO A 156 -9.639 -5.206 9.214 1.00 0.00 H ATOM 442 HD2 PRO A 156 -9.737 -2.494 9.401 1.00 0.00 H ATOM 443 HD3 PRO A 156 -8.622 -3.348 8.316 1.00 0.00 H ATOM 444 N GLU A 157 -13.002 -2.646 8.367 1.00 0.00 N ATOM 445 CA GLU A 157 -14.335 -2.235 8.797 1.00 0.00 C ATOM 446 C GLU A 157 -14.653 -0.811 8.342 1.00 0.00 C ATOM 447 O GLU A 157 -15.440 -0.112 8.979 1.00 0.00 O ATOM 448 CB GLU A 157 -14.452 -2.333 10.319 1.00 0.00 C ATOM 449 CG GLU A 157 -13.399 -1.527 11.063 1.00 0.00 C ATOM 450 CD GLU A 157 -12.497 -2.394 11.919 1.00 0.00 C ATOM 451 OE1 GLU A 157 -13.023 -3.127 12.784 1.00 0.00 O ATOM 452 OE2 GLU A 157 -11.264 -2.340 11.727 1.00 0.00 O ATOM 453 H GLU A 157 -12.236 -2.471 8.952 1.00 0.00 H ATOM 454 HA GLU A 157 -15.048 -2.911 8.349 1.00 0.00 H ATOM 455 HB2 GLU A 157 -15.427 -1.973 10.617 1.00 0.00 H ATOM 456 HB3 GLU A 157 -14.356 -3.367 10.611 1.00 0.00 H ATOM 457 HG2 GLU A 157 -12.790 -1.003 10.342 1.00 0.00 H ATOM 458 HG3 GLU A 157 -13.897 -0.811 11.700 1.00 0.00 H ATOM 459 N ARG A 158 -14.042 -0.389 7.239 1.00 0.00 N ATOM 460 CA ARG A 158 -14.267 0.951 6.709 1.00 0.00 C ATOM 461 C ARG A 158 -13.870 1.025 5.238 1.00 0.00 C ATOM 462 O ARG A 158 -14.637 1.500 4.400 1.00 0.00 O ATOM 463 CB ARG A 158 -13.473 1.983 7.514 1.00 0.00 C ATOM 464 CG ARG A 158 -14.281 2.647 8.618 1.00 0.00 C ATOM 465 CD ARG A 158 -13.578 3.882 9.158 1.00 0.00 C ATOM 466 NE ARG A 158 -13.135 3.701 10.539 1.00 0.00 N ATOM 467 CZ ARG A 158 -12.184 4.435 11.115 1.00 0.00 C ATOM 468 NH1 ARG A 158 -11.577 5.400 10.437 1.00 0.00 N ATOM 469 NH2 ARG A 158 -11.842 4.202 12.375 1.00 0.00 N ATOM 470 H ARG A 158 -13.426 -0.989 6.773 1.00 0.00 H ATOM 471 HA ARG A 158 -15.320 1.172 6.797 1.00 0.00 H ATOM 472 HB2 ARG A 158 -12.624 1.492 7.966 1.00 0.00 H ATOM 473 HB3 ARG A 158 -13.119 2.753 6.845 1.00 0.00 H ATOM 474 HG2 ARG A 158 -15.244 2.935 8.222 1.00 0.00 H ATOM 475 HG3 ARG A 158 -14.419 1.941 9.424 1.00 0.00 H ATOM 476 HD2 ARG A 158 -12.720 4.094 8.539 1.00 0.00 H ATOM 477 HD3 ARG A 158 -14.264 4.716 9.117 1.00 0.00 H ATOM 478 HE ARG A 158 -13.566 2.995 11.063 1.00 0.00 H ATOM 479 HH11 ARG A 158 -11.830 5.582 9.487 1.00 0.00 H ATOM 480 HH12 ARG A 158 -10.864 5.947 10.876 1.00 0.00 H ATOM 481 HH21 ARG A 158 -12.296 3.476 12.890 1.00 0.00 H ATOM 482 HH22 ARG A 158 -11.128 4.752 12.809 1.00 0.00 H ATOM 483 N GLY A 159 -12.666 0.554 4.931 1.00 0.00 N ATOM 484 CA GLY A 159 -12.186 0.577 3.562 1.00 0.00 C ATOM 485 C GLY A 159 -11.182 1.686 3.319 1.00 0.00 C ATOM 486 O GLY A 159 -11.435 2.600 2.534 1.00 0.00 O ATOM 487 H GLY A 159 -12.098 0.188 5.642 1.00 0.00 H ATOM 488 HA2 GLY A 159 -11.719 -0.371 3.340 1.00 0.00 H ATOM 489 HA3 GLY A 159 -13.027 0.715 2.899 1.00 0.00 H ATOM 490 N LYS A 160 -10.042 1.609 3.998 1.00 0.00 N ATOM 491 CA LYS A 160 -8.997 2.617 3.853 1.00 0.00 C ATOM 492 C LYS A 160 -7.612 1.992 3.983 1.00 0.00 C ATOM 493 O LYS A 160 -7.471 0.858 4.439 1.00 0.00 O ATOM 494 CB LYS A 160 -9.172 3.716 4.902 1.00 0.00 C ATOM 495 CG LYS A 160 -10.223 4.752 4.531 1.00 0.00 C ATOM 496 CD LYS A 160 -9.862 6.130 5.065 1.00 0.00 C ATOM 497 CE LYS A 160 -10.955 6.682 5.969 1.00 0.00 C ATOM 498 NZ LYS A 160 -11.116 8.153 5.809 1.00 0.00 N ATOM 499 H LYS A 160 -9.900 0.857 4.611 1.00 0.00 H ATOM 500 HA LYS A 160 -9.092 3.053 2.870 1.00 0.00 H ATOM 501 HB2 LYS A 160 -9.461 3.262 5.839 1.00 0.00 H ATOM 502 HB3 LYS A 160 -8.228 4.225 5.034 1.00 0.00 H ATOM 503 HG2 LYS A 160 -10.299 4.802 3.456 1.00 0.00 H ATOM 504 HG3 LYS A 160 -11.173 4.448 4.948 1.00 0.00 H ATOM 505 HD2 LYS A 160 -8.945 6.061 5.629 1.00 0.00 H ATOM 506 HD3 LYS A 160 -9.725 6.802 4.232 1.00 0.00 H ATOM 507 HE2 LYS A 160 -11.888 6.198 5.722 1.00 0.00 H ATOM 508 HE3 LYS A 160 -10.699 6.466 6.996 1.00 0.00 H ATOM 509 HZ1 LYS A 160 -10.326 8.652 6.267 1.00 0.00 H ATOM 510 HZ2 LYS A 160 -12.006 8.466 6.247 1.00 0.00 H ATOM 511 HZ3 LYS A 160 -11.132 8.404 4.800 1.00 0.00 H ATOM 512 N VAL A 161 -6.591 2.744 3.585 1.00 0.00 N ATOM 513 CA VAL A 161 -5.214 2.270 3.659 1.00 0.00 C ATOM 514 C VAL A 161 -4.250 3.431 3.869 1.00 0.00 C ATOM 515 O VAL A 161 -4.189 4.356 3.060 1.00 0.00 O ATOM 516 CB VAL A 161 -4.812 1.505 2.384 1.00 0.00 C ATOM 517 CG1 VAL A 161 -5.412 0.108 2.387 1.00 0.00 C ATOM 518 CG2 VAL A 161 -5.237 2.273 1.139 1.00 0.00 C ATOM 519 H VAL A 161 -6.769 3.642 3.233 1.00 0.00 H ATOM 520 HA VAL A 161 -5.139 1.595 4.498 1.00 0.00 H ATOM 521 HB VAL A 161 -3.736 1.409 2.371 1.00 0.00 H ATOM 522 HG11 VAL A 161 -5.224 -0.362 3.342 1.00 0.00 H ATOM 523 HG12 VAL A 161 -4.961 -0.480 1.602 1.00 0.00 H ATOM 524 HG13 VAL A 161 -6.477 0.172 2.221 1.00 0.00 H ATOM 525 HG21 VAL A 161 -6.312 2.233 1.042 1.00 0.00 H ATOM 526 HG22 VAL A 161 -4.780 1.827 0.268 1.00 0.00 H ATOM 527 HG23 VAL A 161 -4.920 3.301 1.226 1.00 0.00 H ATOM 528 N LYS A 162 -3.497 3.379 4.964 1.00 0.00 N ATOM 529 CA LYS A 162 -2.538 4.430 5.282 1.00 0.00 C ATOM 530 C LYS A 162 -1.194 4.168 4.611 1.00 0.00 C ATOM 531 O LYS A 162 -0.656 3.063 4.685 1.00 0.00 O ATOM 532 CB LYS A 162 -2.352 4.536 6.798 1.00 0.00 C ATOM 533 CG LYS A 162 -1.388 5.632 7.219 1.00 0.00 C ATOM 534 CD LYS A 162 -0.940 5.457 8.660 1.00 0.00 C ATOM 535 CE LYS A 162 -1.915 6.104 9.630 1.00 0.00 C ATOM 536 NZ LYS A 162 -3.295 5.567 9.470 1.00 0.00 N ATOM 537 H LYS A 162 -3.592 2.616 5.573 1.00 0.00 H ATOM 538 HA LYS A 162 -2.935 5.363 4.914 1.00 0.00 H ATOM 539 HB2 LYS A 162 -3.311 4.736 7.252 1.00 0.00 H ATOM 540 HB3 LYS A 162 -1.977 3.594 7.169 1.00 0.00 H ATOM 541 HG2 LYS A 162 -0.520 5.601 6.576 1.00 0.00 H ATOM 542 HG3 LYS A 162 -1.879 6.589 7.116 1.00 0.00 H ATOM 543 HD2 LYS A 162 -0.875 4.403 8.881 1.00 0.00 H ATOM 544 HD3 LYS A 162 0.032 5.914 8.783 1.00 0.00 H ATOM 545 HE2 LYS A 162 -1.579 5.915 10.638 1.00 0.00 H ATOM 546 HE3 LYS A 162 -1.930 7.168 9.450 1.00 0.00 H ATOM 547 HZ1 LYS A 162 -3.260 4.548 9.264 1.00 0.00 H ATOM 548 HZ2 LYS A 162 -3.779 6.052 8.688 1.00 0.00 H ATOM 549 HZ3 LYS A 162 -3.839 5.715 10.345 1.00 0.00 H ATOM 550 N VAL A 163 -0.657 5.195 3.959 1.00 0.00 N ATOM 551 CA VAL A 163 0.625 5.081 3.275 1.00 0.00 C ATOM 552 C VAL A 163 1.548 6.238 3.644 1.00 0.00 C ATOM 553 O VAL A 163 1.089 7.293 4.080 1.00 0.00 O ATOM 554 CB VAL A 163 0.447 5.049 1.745 1.00 0.00 C ATOM 555 CG1 VAL A 163 -0.328 3.811 1.321 1.00 0.00 C ATOM 556 CG2 VAL A 163 -0.247 6.314 1.261 1.00 0.00 C ATOM 557 H VAL A 163 -1.134 6.050 3.938 1.00 0.00 H ATOM 558 HA VAL A 163 1.086 4.153 3.582 1.00 0.00 H ATOM 559 HB VAL A 163 1.426 5.006 1.291 1.00 0.00 H ATOM 560 HG11 VAL A 163 -1.336 3.868 1.705 1.00 0.00 H ATOM 561 HG12 VAL A 163 0.158 2.930 1.714 1.00 0.00 H ATOM 562 HG13 VAL A 163 -0.356 3.755 0.242 1.00 0.00 H ATOM 563 HG21 VAL A 163 -1.277 6.090 1.021 1.00 0.00 H ATOM 564 HG22 VAL A 163 0.255 6.685 0.379 1.00 0.00 H ATOM 565 HG23 VAL A 163 -0.212 7.064 2.036 1.00 0.00 H ATOM 566 N MET A 164 2.850 6.033 3.468 1.00 0.00 N ATOM 567 CA MET A 164 3.833 7.063 3.786 1.00 0.00 C ATOM 568 C MET A 164 4.577 7.517 2.531 1.00 0.00 C ATOM 569 O MET A 164 5.136 6.699 1.801 1.00 0.00 O ATOM 570 CB MET A 164 4.828 6.544 4.830 1.00 0.00 C ATOM 571 CG MET A 164 5.863 5.580 4.269 1.00 0.00 C ATOM 572 SD MET A 164 6.687 4.621 5.555 1.00 0.00 S ATOM 573 CE MET A 164 8.402 4.824 5.082 1.00 0.00 C ATOM 574 H MET A 164 3.155 5.170 3.118 1.00 0.00 H ATOM 575 HA MET A 164 3.303 7.909 4.198 1.00 0.00 H ATOM 576 HB2 MET A 164 5.349 7.384 5.261 1.00 0.00 H ATOM 577 HB3 MET A 164 4.280 6.033 5.608 1.00 0.00 H ATOM 578 HG2 MET A 164 5.370 4.899 3.592 1.00 0.00 H ATOM 579 HG3 MET A 164 6.607 6.146 3.729 1.00 0.00 H ATOM 580 HE1 MET A 164 8.660 4.085 4.338 1.00 0.00 H ATOM 581 HE2 MET A 164 9.032 4.697 5.951 1.00 0.00 H ATOM 582 HE3 MET A 164 8.548 5.813 4.673 1.00 0.00 H ATOM 583 N VAL A 165 4.582 8.824 2.291 1.00 0.00 N ATOM 584 CA VAL A 165 5.262 9.384 1.129 1.00 0.00 C ATOM 585 C VAL A 165 6.539 10.104 1.543 1.00 0.00 C ATOM 586 O VAL A 165 6.657 10.578 2.673 1.00 0.00 O ATOM 587 CB VAL A 165 4.362 10.369 0.353 1.00 0.00 C ATOM 588 CG1 VAL A 165 4.867 10.544 -1.069 1.00 0.00 C ATOM 589 CG2 VAL A 165 2.915 9.898 0.357 1.00 0.00 C ATOM 590 H VAL A 165 4.120 9.427 2.912 1.00 0.00 H ATOM 591 HA VAL A 165 5.520 8.568 0.468 1.00 0.00 H ATOM 592 HB VAL A 165 4.409 11.329 0.846 1.00 0.00 H ATOM 593 HG11 VAL A 165 5.401 9.655 -1.373 1.00 0.00 H ATOM 594 HG12 VAL A 165 5.529 11.395 -1.115 1.00 0.00 H ATOM 595 HG13 VAL A 165 4.030 10.705 -1.731 1.00 0.00 H ATOM 596 HG21 VAL A 165 2.335 10.513 -0.314 1.00 0.00 H ATOM 597 HG22 VAL A 165 2.512 9.979 1.357 1.00 0.00 H ATOM 598 HG23 VAL A 165 2.870 8.869 0.034 1.00 0.00 H ATOM 599 N THR A 166 7.496 10.184 0.624 1.00 0.00 N ATOM 600 CA THR A 166 8.765 10.846 0.899 1.00 0.00 C ATOM 601 C THR A 166 9.026 11.966 -0.100 1.00 0.00 C ATOM 602 O THR A 166 9.410 11.716 -1.243 1.00 0.00 O ATOM 603 CB THR A 166 9.911 9.834 0.856 1.00 0.00 C ATOM 604 OG1 THR A 166 9.708 8.888 -0.178 1.00 0.00 O ATOM 605 CG2 THR A 166 10.083 9.069 2.150 1.00 0.00 C ATOM 606 H THR A 166 7.346 9.786 -0.259 1.00 0.00 H ATOM 607 HA THR A 166 8.709 11.269 1.891 1.00 0.00 H ATOM 608 HB THR A 166 10.835 10.359 0.658 1.00 0.00 H ATOM 609 HG1 THR A 166 10.440 8.268 -0.196 1.00 0.00 H ATOM 610 HG21 THR A 166 10.097 9.761 2.979 1.00 0.00 H ATOM 611 HG22 THR A 166 11.014 8.521 2.123 1.00 0.00 H ATOM 612 HG23 THR A 166 9.263 8.377 2.272 1.00 0.00 H ATOM 613 N ILE A 167 8.822 13.204 0.339 1.00 0.00 N ATOM 614 CA ILE A 167 9.042 14.362 -0.517 1.00 0.00 C ATOM 615 C ILE A 167 10.528 14.706 -0.585 1.00 0.00 C ATOM 616 O ILE A 167 10.960 15.744 -0.083 1.00 0.00 O ATOM 617 CB ILE A 167 8.252 15.592 -0.017 1.00 0.00 C ATOM 618 CG1 ILE A 167 6.769 15.249 0.130 1.00 0.00 C ATOM 619 CG2 ILE A 167 8.436 16.766 -0.966 1.00 0.00 C ATOM 620 CD1 ILE A 167 6.149 14.681 -1.128 1.00 0.00 C ATOM 621 H ILE A 167 8.519 13.341 1.262 1.00 0.00 H ATOM 622 HA ILE A 167 8.694 14.116 -1.508 1.00 0.00 H ATOM 623 HB ILE A 167 8.646 15.875 0.948 1.00 0.00 H ATOM 624 HG12 ILE A 167 6.650 14.517 0.916 1.00 0.00 H ATOM 625 HG13 ILE A 167 6.223 16.144 0.394 1.00 0.00 H ATOM 626 HG21 ILE A 167 8.355 16.421 -1.986 1.00 0.00 H ATOM 627 HG22 ILE A 167 9.410 17.206 -0.811 1.00 0.00 H ATOM 628 HG23 ILE A 167 7.673 17.506 -0.776 1.00 0.00 H ATOM 629 HD11 ILE A 167 6.121 13.604 -1.061 1.00 0.00 H ATOM 630 HD12 ILE A 167 6.740 14.973 -1.984 1.00 0.00 H ATOM 631 HD13 ILE A 167 5.144 15.060 -1.239 1.00 0.00 H ATOM 632 N PHE A 168 11.303 13.818 -1.206 1.00 0.00 N ATOM 633 CA PHE A 168 12.749 14.005 -1.344 1.00 0.00 C ATOM 634 C PHE A 168 13.373 14.502 -0.043 1.00 0.00 C ATOM 635 O PHE A 168 13.650 15.691 0.110 1.00 0.00 O ATOM 636 CB PHE A 168 13.074 14.977 -2.488 1.00 0.00 C ATOM 637 CG PHE A 168 12.037 16.043 -2.709 1.00 0.00 C ATOM 638 CD1 PHE A 168 12.119 17.257 -2.047 1.00 0.00 C ATOM 639 CD2 PHE A 168 10.983 15.830 -3.583 1.00 0.00 C ATOM 640 CE1 PHE A 168 11.169 18.239 -2.251 1.00 0.00 C ATOM 641 CE2 PHE A 168 10.029 16.807 -3.791 1.00 0.00 C ATOM 642 CZ PHE A 168 10.123 18.014 -3.124 1.00 0.00 C ATOM 643 H PHE A 168 10.893 13.010 -1.577 1.00 0.00 H ATOM 644 HA PHE A 168 13.178 13.042 -1.579 1.00 0.00 H ATOM 645 HB2 PHE A 168 14.011 15.470 -2.273 1.00 0.00 H ATOM 646 HB3 PHE A 168 13.176 14.415 -3.406 1.00 0.00 H ATOM 647 HD1 PHE A 168 12.938 17.435 -1.364 1.00 0.00 H ATOM 648 HD2 PHE A 168 10.909 14.886 -4.103 1.00 0.00 H ATOM 649 HE1 PHE A 168 11.244 19.181 -1.730 1.00 0.00 H ATOM 650 HE2 PHE A 168 9.213 16.629 -4.474 1.00 0.00 H ATOM 651 HZ PHE A 168 9.378 18.779 -3.286 1.00 0.00 H ATOM 652 N GLY A 169 13.591 13.580 0.891 1.00 0.00 N ATOM 653 CA GLY A 169 14.181 13.940 2.166 1.00 0.00 C ATOM 654 C GLY A 169 13.161 14.473 3.152 1.00 0.00 C ATOM 655 O GLY A 169 13.466 15.358 3.952 1.00 0.00 O ATOM 656 H GLY A 169 13.351 12.647 0.711 1.00 0.00 H ATOM 657 HA2 GLY A 169 14.653 13.066 2.591 1.00 0.00 H ATOM 658 HA3 GLY A 169 14.935 14.696 2.001 1.00 0.00 H ATOM 659 N ARG A 170 11.946 13.936 3.096 1.00 0.00 N ATOM 660 CA ARG A 170 10.881 14.366 3.994 1.00 0.00 C ATOM 661 C ARG A 170 9.778 13.314 4.081 1.00 0.00 C ATOM 662 O ARG A 170 9.024 13.112 3.130 1.00 0.00 O ATOM 663 CB ARG A 170 10.294 15.698 3.519 1.00 0.00 C ATOM 664 CG ARG A 170 11.113 16.907 3.938 1.00 0.00 C ATOM 665 CD ARG A 170 10.241 18.138 4.129 1.00 0.00 C ATOM 666 NE ARG A 170 10.122 18.513 5.538 1.00 0.00 N ATOM 667 CZ ARG A 170 9.119 18.132 6.330 1.00 0.00 C ATOM 668 NH1 ARG A 170 8.143 17.364 5.863 1.00 0.00 N ATOM 669 NH2 ARG A 170 9.095 18.524 7.597 1.00 0.00 N ATOM 670 H ARG A 170 11.763 13.235 2.437 1.00 0.00 H ATOM 671 HA ARG A 170 11.310 14.503 4.974 1.00 0.00 H ATOM 672 HB2 ARG A 170 10.232 15.687 2.441 1.00 0.00 H ATOM 673 HB3 ARG A 170 9.300 15.804 3.926 1.00 0.00 H ATOM 674 HG2 ARG A 170 11.613 16.685 4.870 1.00 0.00 H ATOM 675 HG3 ARG A 170 11.849 17.112 3.174 1.00 0.00 H ATOM 676 HD2 ARG A 170 10.683 18.961 3.586 1.00 0.00 H ATOM 677 HD3 ARG A 170 9.259 17.935 3.733 1.00 0.00 H ATOM 678 HE ARG A 170 10.827 19.079 5.915 1.00 0.00 H ATOM 679 HH11 ARG A 170 8.152 17.062 4.911 1.00 0.00 H ATOM 680 HH12 ARG A 170 7.395 17.085 6.467 1.00 0.00 H ATOM 681 HH21 ARG A 170 9.828 19.102 7.955 1.00 0.00 H ATOM 682 HH22 ARG A 170 8.344 18.241 8.193 1.00 0.00 H ATOM 683 N GLU A 171 9.690 12.652 5.230 1.00 0.00 N ATOM 684 CA GLU A 171 8.676 11.626 5.443 1.00 0.00 C ATOM 685 C GLU A 171 7.403 12.237 6.020 1.00 0.00 C ATOM 686 O GLU A 171 7.456 13.047 6.944 1.00 0.00 O ATOM 687 CB GLU A 171 9.208 10.539 6.382 1.00 0.00 C ATOM 688 CG GLU A 171 9.811 9.349 5.653 1.00 0.00 C ATOM 689 CD GLU A 171 10.315 8.280 6.602 1.00 0.00 C ATOM 690 OE1 GLU A 171 9.477 7.576 7.204 1.00 0.00 O ATOM 691 OE2 GLU A 171 11.550 8.146 6.744 1.00 0.00 O ATOM 692 H GLU A 171 10.318 12.861 5.952 1.00 0.00 H ATOM 693 HA GLU A 171 8.447 11.181 4.486 1.00 0.00 H ATOM 694 HB2 GLU A 171 9.969 10.969 7.016 1.00 0.00 H ATOM 695 HB3 GLU A 171 8.396 10.183 6.998 1.00 0.00 H ATOM 696 HG2 GLU A 171 9.057 8.915 5.014 1.00 0.00 H ATOM 697 HG3 GLU A 171 10.638 9.694 5.050 1.00 0.00 H ATOM 698 N THR A 172 6.259 11.848 5.466 1.00 0.00 N ATOM 699 CA THR A 172 4.974 12.364 5.925 1.00 0.00 C ATOM 700 C THR A 172 3.887 11.294 5.835 1.00 0.00 C ATOM 701 O THR A 172 3.410 10.976 4.746 1.00 0.00 O ATOM 702 CB THR A 172 4.571 13.586 5.097 1.00 0.00 C ATOM 703 OG1 THR A 172 5.155 13.533 3.808 1.00 0.00 O ATOM 704 CG2 THR A 172 4.977 14.899 5.730 1.00 0.00 C ATOM 705 H THR A 172 6.280 11.201 4.729 1.00 0.00 H ATOM 706 HA THR A 172 5.089 12.663 6.956 1.00 0.00 H ATOM 707 HB THR A 172 3.496 13.592 4.982 1.00 0.00 H ATOM 708 HG1 THR A 172 5.036 12.655 3.438 1.00 0.00 H ATOM 709 HG21 THR A 172 4.131 15.321 6.255 1.00 0.00 H ATOM 710 HG22 THR A 172 5.303 15.585 4.962 1.00 0.00 H ATOM 711 HG23 THR A 172 5.785 14.728 6.427 1.00 0.00 H ATOM 712 N PRO A 173 3.472 10.723 6.983 1.00 0.00 N ATOM 713 CA PRO A 173 2.432 9.689 7.017 1.00 0.00 C ATOM 714 C PRO A 173 1.052 10.253 6.692 1.00 0.00 C ATOM 715 O PRO A 173 0.480 11.008 7.477 1.00 0.00 O ATOM 716 CB PRO A 173 2.479 9.186 8.459 1.00 0.00 C ATOM 717 CG PRO A 173 3.018 10.331 9.244 1.00 0.00 C ATOM 718 CD PRO A 173 3.980 11.041 8.332 1.00 0.00 C ATOM 719 HA PRO A 173 2.658 8.880 6.339 1.00 0.00 H ATOM 720 HB2 PRO A 173 1.483 8.919 8.782 1.00 0.00 H ATOM 721 HB3 PRO A 173 3.127 8.324 8.523 1.00 0.00 H ATOM 722 HG2 PRO A 173 2.213 10.991 9.528 1.00 0.00 H ATOM 723 HG3 PRO A 173 3.533 9.965 10.120 1.00 0.00 H ATOM 724 HD2 PRO A 173 3.955 12.105 8.513 1.00 0.00 H ATOM 725 HD3 PRO A 173 4.981 10.658 8.466 1.00 0.00 H ATOM 726 N VAL A 174 0.525 9.883 5.531 1.00 0.00 N ATOM 727 CA VAL A 174 -0.787 10.354 5.101 1.00 0.00 C ATOM 728 C VAL A 174 -1.703 9.188 4.741 1.00 0.00 C ATOM 729 O VAL A 174 -1.247 8.162 4.235 1.00 0.00 O ATOM 730 CB VAL A 174 -0.671 11.303 3.891 1.00 0.00 C ATOM 731 CG1 VAL A 174 -0.023 10.592 2.712 1.00 0.00 C ATOM 732 CG2 VAL A 174 -2.036 11.854 3.505 1.00 0.00 C ATOM 733 H VAL A 174 1.030 9.280 4.945 1.00 0.00 H ATOM 734 HA VAL A 174 -1.228 10.905 5.921 1.00 0.00 H ATOM 735 HB VAL A 174 -0.039 12.133 4.171 1.00 0.00 H ATOM 736 HG11 VAL A 174 -0.482 10.925 1.794 1.00 0.00 H ATOM 737 HG12 VAL A 174 -0.158 9.526 2.815 1.00 0.00 H ATOM 738 HG13 VAL A 174 1.033 10.820 2.691 1.00 0.00 H ATOM 739 HG21 VAL A 174 -2.392 12.510 4.285 1.00 0.00 H ATOM 740 HG22 VAL A 174 -2.730 11.038 3.376 1.00 0.00 H ATOM 741 HG23 VAL A 174 -1.953 12.405 2.579 1.00 0.00 H ATOM 742 N GLU A 175 -2.996 9.353 5.002 1.00 0.00 N ATOM 743 CA GLU A 175 -3.975 8.316 4.703 1.00 0.00 C ATOM 744 C GLU A 175 -4.345 8.335 3.223 1.00 0.00 C ATOM 745 O GLU A 175 -4.181 9.349 2.546 1.00 0.00 O ATOM 746 CB GLU A 175 -5.230 8.506 5.556 1.00 0.00 C ATOM 747 CG GLU A 175 -5.949 9.819 5.295 1.00 0.00 C ATOM 748 CD GLU A 175 -7.393 9.794 5.757 1.00 0.00 C ATOM 749 OE1 GLU A 175 -8.134 8.881 5.336 1.00 0.00 O ATOM 750 OE2 GLU A 175 -7.783 10.688 6.537 1.00 0.00 O ATOM 751 H GLU A 175 -3.298 10.194 5.404 1.00 0.00 H ATOM 752 HA GLU A 175 -3.529 7.361 4.939 1.00 0.00 H ATOM 753 HB2 GLU A 175 -5.916 7.697 5.351 1.00 0.00 H ATOM 754 HB3 GLU A 175 -4.950 8.473 6.599 1.00 0.00 H ATOM 755 HG2 GLU A 175 -5.433 10.607 5.822 1.00 0.00 H ATOM 756 HG3 GLU A 175 -5.928 10.021 4.235 1.00 0.00 H ATOM 757 N LEU A 176 -4.841 7.207 2.726 1.00 0.00 N ATOM 758 CA LEU A 176 -5.228 7.100 1.324 1.00 0.00 C ATOM 759 C LEU A 176 -6.186 5.947 1.101 1.00 0.00 C ATOM 760 O LEU A 176 -6.643 5.301 2.044 1.00 0.00 O ATOM 761 CB LEU A 176 -3.999 6.871 0.445 1.00 0.00 C ATOM 762 CG LEU A 176 -3.410 8.124 -0.206 1.00 0.00 C ATOM 763 CD1 LEU A 176 -2.309 7.749 -1.185 1.00 0.00 C ATOM 764 CD2 LEU A 176 -4.499 8.926 -0.906 1.00 0.00 C ATOM 765 H LEU A 176 -4.946 6.430 3.313 1.00 0.00 H ATOM 766 HA LEU A 176 -5.706 8.021 1.034 1.00 0.00 H ATOM 767 HB2 LEU A 176 -3.236 6.409 1.052 1.00 0.00 H ATOM 768 HB3 LEU A 176 -4.277 6.173 -0.341 1.00 0.00 H ATOM 769 HG LEU A 176 -2.975 8.749 0.562 1.00 0.00 H ATOM 770 HD11 LEU A 176 -1.910 6.780 -0.925 1.00 0.00 H ATOM 771 HD12 LEU A 176 -1.521 8.486 -1.142 1.00 0.00 H ATOM 772 HD13 LEU A 176 -2.714 7.715 -2.187 1.00 0.00 H ATOM 773 HD21 LEU A 176 -4.111 9.333 -1.828 1.00 0.00 H ATOM 774 HD22 LEU A 176 -4.818 9.735 -0.264 1.00 0.00 H ATOM 775 HD23 LEU A 176 -5.339 8.284 -1.120 1.00 0.00 H ATOM 776 N ASP A 177 -6.451 5.676 -0.169 1.00 0.00 N ATOM 777 CA ASP A 177 -7.312 4.582 -0.548 1.00 0.00 C ATOM 778 C ASP A 177 -6.843 3.975 -1.863 1.00 0.00 C ATOM 779 O ASP A 177 -6.206 4.644 -2.674 1.00 0.00 O ATOM 780 CB ASP A 177 -8.770 5.037 -0.661 1.00 0.00 C ATOM 781 CG ASP A 177 -9.155 6.040 0.411 1.00 0.00 C ATOM 782 OD1 ASP A 177 -9.443 5.610 1.548 1.00 0.00 O ATOM 783 OD2 ASP A 177 -9.169 7.252 0.112 1.00 0.00 O ATOM 784 H ASP A 177 -6.032 6.216 -0.871 1.00 0.00 H ATOM 785 HA ASP A 177 -7.229 3.839 0.224 1.00 0.00 H ATOM 786 HB2 ASP A 177 -8.922 5.495 -1.626 1.00 0.00 H ATOM 787 HB3 ASP A 177 -9.415 4.177 -0.571 1.00 0.00 H ATOM 788 N PHE A 178 -7.153 2.702 -2.058 1.00 0.00 N ATOM 789 CA PHE A 178 -6.760 1.985 -3.271 1.00 0.00 C ATOM 790 C PHE A 178 -7.046 2.807 -4.526 1.00 0.00 C ATOM 791 O PHE A 178 -6.317 2.720 -5.515 1.00 0.00 O ATOM 792 CB PHE A 178 -7.492 0.644 -3.353 1.00 0.00 C ATOM 793 CG PHE A 178 -7.257 -0.243 -2.163 1.00 0.00 C ATOM 794 CD1 PHE A 178 -5.970 -0.506 -1.723 1.00 0.00 C ATOM 795 CD2 PHE A 178 -8.323 -0.811 -1.485 1.00 0.00 C ATOM 796 CE1 PHE A 178 -5.750 -1.321 -0.629 1.00 0.00 C ATOM 797 CE2 PHE A 178 -8.109 -1.626 -0.390 1.00 0.00 C ATOM 798 CZ PHE A 178 -6.822 -1.883 0.038 1.00 0.00 C ATOM 799 H PHE A 178 -7.651 2.228 -1.364 1.00 0.00 H ATOM 800 HA PHE A 178 -5.698 1.799 -3.212 1.00 0.00 H ATOM 801 HB2 PHE A 178 -8.553 0.826 -3.427 1.00 0.00 H ATOM 802 HB3 PHE A 178 -7.160 0.114 -4.233 1.00 0.00 H ATOM 803 HD1 PHE A 178 -5.131 -0.069 -2.244 1.00 0.00 H ATOM 804 HD2 PHE A 178 -9.330 -0.612 -1.819 1.00 0.00 H ATOM 805 HE1 PHE A 178 -4.742 -1.519 -0.297 1.00 0.00 H ATOM 806 HE2 PHE A 178 -8.949 -2.064 0.130 1.00 0.00 H ATOM 807 HZ PHE A 178 -6.652 -2.520 0.893 1.00 0.00 H ATOM 808 N SER A 179 -8.109 3.605 -4.481 1.00 0.00 N ATOM 809 CA SER A 179 -8.489 4.440 -5.619 1.00 0.00 C ATOM 810 C SER A 179 -7.674 5.733 -5.669 1.00 0.00 C ATOM 811 O SER A 179 -7.997 6.649 -6.426 1.00 0.00 O ATOM 812 CB SER A 179 -9.980 4.773 -5.556 1.00 0.00 C ATOM 813 OG SER A 179 -10.764 3.690 -6.028 1.00 0.00 O ATOM 814 H SER A 179 -8.652 3.634 -3.666 1.00 0.00 H ATOM 815 HA SER A 179 -8.296 3.876 -6.519 1.00 0.00 H ATOM 816 HB2 SER A 179 -10.257 4.983 -4.535 1.00 0.00 H ATOM 817 HB3 SER A 179 -10.179 5.639 -6.170 1.00 0.00 H ATOM 818 HG SER A 179 -10.454 2.872 -5.631 1.00 0.00 H ATOM 819 N GLN A 180 -6.618 5.809 -4.861 1.00 0.00 N ATOM 820 CA GLN A 180 -5.768 6.992 -4.821 1.00 0.00 C ATOM 821 C GLN A 180 -4.302 6.630 -5.063 1.00 0.00 C ATOM 822 O GLN A 180 -3.427 7.493 -5.010 1.00 0.00 O ATOM 823 CB GLN A 180 -5.914 7.697 -3.473 1.00 0.00 C ATOM 824 CG GLN A 180 -7.028 8.731 -3.445 1.00 0.00 C ATOM 825 CD GLN A 180 -6.538 10.125 -3.784 1.00 0.00 C ATOM 826 OE1 GLN A 180 -5.494 10.564 -3.299 1.00 0.00 O ATOM 827 NE2 GLN A 180 -7.293 10.832 -4.616 1.00 0.00 N ATOM 828 H GLN A 180 -6.406 5.054 -4.278 1.00 0.00 H ATOM 829 HA GLN A 180 -6.094 7.661 -5.603 1.00 0.00 H ATOM 830 HB2 GLN A 180 -6.123 6.956 -2.714 1.00 0.00 H ATOM 831 HB3 GLN A 180 -4.986 8.191 -3.234 1.00 0.00 H ATOM 832 HG2 GLN A 180 -7.782 8.448 -4.163 1.00 0.00 H ATOM 833 HG3 GLN A 180 -7.462 8.748 -2.456 1.00 0.00 H ATOM 834 HE21 GLN A 180 -8.112 10.418 -4.962 1.00 0.00 H ATOM 835 HE22 GLN A 180 -7.000 11.737 -4.852 1.00 0.00 H ATOM 836 N VAL A 181 -4.038 5.352 -5.331 1.00 0.00 N ATOM 837 CA VAL A 181 -2.676 4.893 -5.578 1.00 0.00 C ATOM 838 C VAL A 181 -2.652 3.779 -6.620 1.00 0.00 C ATOM 839 O VAL A 181 -3.693 3.368 -7.132 1.00 0.00 O ATOM 840 CB VAL A 181 -2.011 4.388 -4.285 1.00 0.00 C ATOM 841 CG1 VAL A 181 -1.792 5.536 -3.312 1.00 0.00 C ATOM 842 CG2 VAL A 181 -2.849 3.290 -3.647 1.00 0.00 C ATOM 843 H VAL A 181 -4.773 4.704 -5.363 1.00 0.00 H ATOM 844 HA VAL A 181 -2.106 5.732 -5.950 1.00 0.00 H ATOM 845 HB VAL A 181 -1.046 3.972 -4.541 1.00 0.00 H ATOM 846 HG11 VAL A 181 -2.744 5.862 -2.922 1.00 0.00 H ATOM 847 HG12 VAL A 181 -1.315 6.357 -3.828 1.00 0.00 H ATOM 848 HG13 VAL A 181 -1.163 5.206 -2.500 1.00 0.00 H ATOM 849 HG21 VAL A 181 -2.260 2.774 -2.904 1.00 0.00 H ATOM 850 HG22 VAL A 181 -3.165 2.590 -4.406 1.00 0.00 H ATOM 851 HG23 VAL A 181 -3.717 3.728 -3.176 1.00 0.00 H ATOM 852 N VAL A 182 -1.454 3.293 -6.931 1.00 0.00 N ATOM 853 CA VAL A 182 -1.289 2.226 -7.911 1.00 0.00 C ATOM 854 C VAL A 182 -0.062 1.378 -7.599 1.00 0.00 C ATOM 855 O VAL A 182 0.929 1.877 -7.068 1.00 0.00 O ATOM 856 CB VAL A 182 -1.158 2.792 -9.339 1.00 0.00 C ATOM 857 CG1 VAL A 182 -2.483 3.372 -9.810 1.00 0.00 C ATOM 858 CG2 VAL A 182 -0.058 3.840 -9.397 1.00 0.00 C ATOM 859 H VAL A 182 -0.660 3.662 -6.490 1.00 0.00 H ATOM 860 HA VAL A 182 -2.169 1.600 -7.874 1.00 0.00 H ATOM 861 HB VAL A 182 -0.891 1.981 -10.001 1.00 0.00 H ATOM 862 HG11 VAL A 182 -2.629 4.344 -9.362 1.00 0.00 H ATOM 863 HG12 VAL A 182 -3.289 2.716 -9.515 1.00 0.00 H ATOM 864 HG13 VAL A 182 -2.472 3.467 -10.885 1.00 0.00 H ATOM 865 HG21 VAL A 182 -0.495 4.825 -9.345 1.00 0.00 H ATOM 866 HG22 VAL A 182 0.487 3.738 -10.326 1.00 0.00 H ATOM 867 HG23 VAL A 182 0.618 3.699 -8.567 1.00 0.00 H ATOM 868 N LYS A 183 -0.134 0.094 -7.933 1.00 0.00 N ATOM 869 CA LYS A 183 0.975 -0.822 -7.689 1.00 0.00 C ATOM 870 C LYS A 183 2.201 -0.422 -8.502 1.00 0.00 C ATOM 871 O LYS A 183 2.106 -0.166 -9.702 1.00 0.00 O ATOM 872 CB LYS A 183 0.566 -2.255 -8.030 1.00 0.00 C ATOM 873 CG LYS A 183 1.449 -3.312 -7.385 1.00 0.00 C ATOM 874 CD LYS A 183 1.859 -4.384 -8.381 1.00 0.00 C ATOM 875 CE LYS A 183 3.184 -5.024 -7.998 1.00 0.00 C ATOM 876 NZ LYS A 183 3.786 -5.777 -9.133 1.00 0.00 N ATOM 877 H LYS A 183 -0.951 -0.246 -8.356 1.00 0.00 H ATOM 878 HA LYS A 183 1.221 -0.768 -6.638 1.00 0.00 H ATOM 879 HB2 LYS A 183 -0.450 -2.417 -7.701 1.00 0.00 H ATOM 880 HB3 LYS A 183 0.611 -2.384 -9.103 1.00 0.00 H ATOM 881 HG2 LYS A 183 2.339 -2.836 -6.998 1.00 0.00 H ATOM 882 HG3 LYS A 183 0.906 -3.774 -6.573 1.00 0.00 H ATOM 883 HD2 LYS A 183 1.097 -5.149 -8.407 1.00 0.00 H ATOM 884 HD3 LYS A 183 1.955 -3.936 -9.359 1.00 0.00 H ATOM 885 HE2 LYS A 183 3.869 -4.247 -7.690 1.00 0.00 H ATOM 886 HE3 LYS A 183 3.017 -5.703 -7.175 1.00 0.00 H ATOM 887 HZ1 LYS A 183 4.178 -5.116 -9.833 1.00 0.00 H ATOM 888 HZ2 LYS A 183 3.062 -6.365 -9.596 1.00 0.00 H ATOM 889 HZ3 LYS A 183 4.548 -6.394 -8.788 1.00 0.00 H ATOM 890 N ALA A 184 3.353 -0.371 -7.841 1.00 0.00 N ATOM 891 CA ALA A 184 4.598 -0.004 -8.504 1.00 0.00 C ATOM 892 C ALA A 184 5.508 -1.215 -8.674 1.00 0.00 C ATOM 893 O ALA A 184 6.712 -1.017 -8.949 1.00 0.00 O ATOM 894 CB ALA A 184 5.312 1.087 -7.718 1.00 0.00 C ATOM 895 OXT ALA A 184 5.012 -2.352 -8.530 1.00 0.00 O ATOM 896 H ALA A 184 3.366 -0.587 -6.885 1.00 0.00 H ATOM 897 HA ALA A 184 4.354 0.390 -9.479 1.00 0.00 H ATOM 898 HB1 ALA A 184 6.072 0.643 -7.093 1.00 0.00 H ATOM 899 HB2 ALA A 184 4.598 1.611 -7.099 1.00 0.00 H ATOM 900 HB3 ALA A 184 5.771 1.782 -8.405 1.00 0.00 H TER 901 ALA A 184 ENDMDL END python-csb-1.2.3+dfsg.orig/csb/test/data/out.clans0000666000000000000000000007204112266476574020502 0ustar rootrootsequences=41 attfactor=10.0 attvalpow=1.0 avgfoldchange=false blastpath=blastall -p blastp -I T -T T cluster2d=true colorarr=(230;230;230):(207;207;207):(184;184;184):(161;161;161):(138;138;138):(115;115;115):(92;92;92):(69;69;69):(46;46;46):(23;23;23): colorcutoffs=0.00;0.20;0.20;0.30;0.40;0.50;0.60;0.70;0.80;0.90; complexatt=true cooling=1.0 currcool=1.0 dampening=0.2 dotsize=4 formatdbpath=/home/kopec/install/blast-2.2.22/bin/formatdb groupsize=12 maxmove=0.1 minattract=1.0 ovalsize=10 pval=0.0001 repfactor=5.0 repvalpow=1.0 showinfo=true usefoldchange=false usescval=false zoom=1.0 0.756148624982;0.654399921254;0.0; -0.654399921254;0.756148624982;0.0; 0.0;0.0;1.0; >gi|193608341|ref|XP_001948728.1| PREDICTED: similar to conserved hypothetical p ((seed: #63 <= #0)) AESRQQIKSWRVDDLVNAVNFNIFSLDVNEIWISGLSLGDIHISIQNQTIISVIHIGTQELKGHCQWKIGAAGVLKTTGVLSFSIDYIQLEANVTQPMDRLAPFLNEFGLSVGNIQLRMDGAGTLDYLAEALVNIFPNILRNKIVDAMELIKKRIQDFLDKVDVQEKIEQRI >gi|195387906|ref|XP_002052633.1|(247-427:447) GJ20625 [Drosophila virilis] gi|194149090|gb|EDW64788.1| GJ20625 [Drosophila virilis] ((#63 <= #0)) E=2e-40 s/c=0.93 id=42% cov=89% AEGRKLVRQYHVADMNRTMGVFSVQLSNTWINGISVGNITAAMQNNTVSLRLQVGTQQITGAGQWELGFGLVTRVGHVQFTVQYIRATVEISQPLDRQRPQINDLQLDMGNIQVRCDGAGTLDYVMEFAVNVLPNLLRYQIMDAIENIKQRVQEKFNTIDVEQVIKQQI >gi|125985295|ref|XP_001356411.1|(251-429:447) GA16920 [Drosophila pseudoobscura pseudoobscura] gi|195147162|ref|XP_002014549.1| GL18895 [Drosophila persimilis] gi|54644735|gb|EAL33475.1| GA16920 [Drosophila pseudoobscura pseudoobscura] gi|194106502|gb|EDW28545.1| GL18895 [Drosophila persimilis] ((#63 <= #0)) E=1e-37 s/c=0.89 id=41% cov=88% AEGRKVVRQYHLPDMNRTMGVFSVQLSHTWIHGISVGNITALMANKTVSLVFQVGTQQVTGAGQWEMGLGMMTRVGHVQFTVQHIRATVGVSQSLDRQRPQITDLQFDMGNIQVRCDGAGTLDYVMEFAVNVVPNLLRYQIMDAIENIKQRVQEKFNTIDVEQAIKQ >gi|195432902|ref|XP_002064455.1|(256-434:452) GK23861 [Drosophila willistoni] gi|194160540|gb|EDW75441.1| GK23861 [Drosophila willistoni] ((#63 <= #0)) E=5e-82 s/c=1.71 id=42% cov=88% AEARKKVRAYHVPDMNRTVGVFSVQLSHTWINGISVGNMSAGIENNTISLRVQIGTQQVTGAGQWEVGLGMMTRVGHVQFTVQHIRATIGISQSLDRKRPQINDLQFDMGNIQVRCDGAGTIDYVMEFVVNVLPNLLRYQIMDAIENIKQRVQEKFNTIDVEQAIKQ >gi|195576336|ref|XP_002078032.1|(252-429:445) GD22756 [Drosophila simulans] gi|194190041|gb|EDX03617.1| GD22756 [Drosophila simulans] gi|195471069|ref|XP_002087828.1| GE14872 [Drosophila yakuba] gi|194173929|gb|EDW87540.1| GE14872 [Drosophila yakuba] gi|195359219|ref|XP_002045314.1| GM11133 [Drosophila sechellia] gi|194122570|gb|EDW44613.1| GM11133 [Drosophila sechellia] gi|194855530|ref|XP_001968564.1| GG24439 [Drosophila erecta] gi|190660431|gb|EDV57623.1| GG24439 [Drosophila erecta] gi|17944453|gb|AAL48116.1| RH02901p [Drosophila melanogaster] gi|18447608|gb|AAL68365.1| RH63796p [Drosophila melanogaster] gi|24581435|ref|NP_608781.2| CG3246 [Drosophila melanogaster] gi|7295803|gb|AAF51105.1| CG3246 [Drosophila melanogaster] gi|202028130|gb|ACH95271.1| FI04421p [Drosophila melanogaster] ((#63 <= #0)) E=3e-80 s/c=1.69 id=39% cov=87% AMARKMVRQYHLPDVNRTMGVFSVQLAHTWINGISVGNITAGMANKTVSVVLQIGTQQVTGAGQWEVGVGMMTRVGHVQFTVQHIRATVALSQSLDRKRAQITDLQFDMGNIQVRCDGAGTLDYVMEFAVNVIPNLLRYQIMDAIENIKQRVQEKFNTIDVEQVIK >gi|242008749|ref|XP_002425163.1|(223-410:427) conserved hypothetical protein [Pediculus humanus corporis] gi|212508857|gb|EEB12425.1| conserved hypothetical protein [Pediculus humanus corporis] ((#63 <= #0)) E=1e-73 s/c=1.48 id=40% cov=92% SEMRKFARIYKIDNYNNSAGIFTVELTNTWVTGLAVGNVTLTMKEKVLYAGLHVGTNQLFGSCQWEIGVAGLMSRAGTVSFTTEYIQVNVTVAQPLDRKKPKIEDFNLKLGNIQMRVNGAGTTDYVLEFLVNILPNILRYQIVDAIENIKQHFQNYIDLINIEQMIDEKL >gi|91092724|ref|XP_972731.1|(236-422:431) PREDICTED: similar to conserved hypothetical protein [Tribolium castaneum] ((#63 <= #0)) E=5e-73 s/c=1.48 id=41% cov=91% IDIRHKIRKYKVNDYNTSVGVFDIYMRHTWLYGLSVGDITFEIKNNSVYAVLEVGTQRMEGTSHWEVSLAGFMSKAGTVSFSVEYLRVQVAISQTMDRNPPQLEDIQLELGNIQIRFDGAGTVDYVIEFAVNVLPNLLRYQIMDALEAVKQRIQQELNKVNIERMIKENV >gi|91082053|ref|XP_976338.1|(91-260:284) PREDICTED: hypothetical protein [Tribolium castaneum] ((#63 <= #0)) E=2e-09 s/c=0.39 id=22% cov=79% IEMPDQHSGFNYTLIIGELDLTHGWLSDISGGDVVVTYSSNTLEVTVPIAFDDMQFTYDYSAKIMGLGPTGGIEGKIAKLTCEVKIGFDEAQASLDEFYITSGHITFHFNGNVLVDWLLNLLTDVTTILLKEVILLVVEGVRGGLTSAVDAIN >gi|118638256|gb|ABL09301.1|(22-209:211) allergen Aca s 7 [Acarus siro] ((#97 <= #63 <= #0)) E=8e-52 s/c=1.10 id=23% cov=93% NQFVDQIVNALQKNFDPLVIEQHTNFDRKLGKGKIDLKNTRITGLSVGDAILENKNGSFQAKLHLGDNNVKLFSDITIHLLSNIIHPHLKVEADIGNIGVKFGVAIDGKPALKDFDVKLEHVKIIVHGLDPLVDLVADAFIAIGNTQARHLVTGIVRPIIESELKNFK >gi|91087985|ref|XP_976417.1|(68-250:288) PREDICTED: hypothetical protein [Tribolium castaneum] ((#97 <= #63 <= #0)) E=2e-07 s/c=0.32 id=20% cov=89% IQDNVNACIDKIVDGFQNFDPLPLKDMHAGFNYTLHGELDLTNGKLLGFSTDDAKFDFNIFNLTATVGVGFDQLGFTYDYSAKIMNLGPKGGLEGSVTDLAMNLEVGFDFKLTLKDFSINSGNITFKFTGHVDWLLNCLTKLITKLMKGLILEVMEDVV >gi|195035437|ref|XP_001989184.1|(243-443:445) GH10189 [Drosophila grimshawi] gi|193905184|gb|EDW04051.1| GH10189 [Drosophila grimshawi] ((#63 <= #0)) E=6e-79 s/c=1.47 id=40% cov=92% AEGRKLVRQYHLPDMNRTMGVFSVQLANTWISGVSVGNITAGMQNNTISLRVQVGTQQITGAGQWEVGLGLVTRVGHVQFTVQHIRATVEISQSLDRKRPQINDLQFDMGNIQVRCDGAGTLDYIMEFAVNVLPNLLRYQIMDAIENIKQRVQEKFNTIDVEQAIKQMA >gi|121296498|gb|ABM53750.1|(22-209:212) mite allergen Tyr p 7 [Tyrophagus putrescentiae] gi|121296508|gb|ABM53755.1| mite allergen Tyr p 7 [Tyrophagus putrescentiae] ((#97 <= #63 <= #0)) E=8e-51 s/c=1.07 id=23% cov=93% NQFVDQIVTALQKNFDPLVIPPHHMNIDRKIGKGTADLKETKITGLSVGDALLKNENGSFTAKLHLGDDNVKLFSDISLHFLHNIIHPNLKVEIDIGNIGVGFGVTIDGKPALKDFDIEFKHVKIHVHGLDHLVDLIGEAYISLANTQARHMITGIVRPILDQELKNFK >gi|91087987|ref|XP_973510.1|(91-225:228) PREDICTED: hypothetical protein [Tribolium castaneum] ((#63 <= #0)) E=3e-21 s/c=0.77 id=21% cov=60% LPLKDMHAGFNYTLGELDLTNGKLLGFSTDDATYNYDAQTATIAVGFGFDQLGFTYDYSAKIMNLGPIGGLEGSVTDLGMNLELEFDKNKALLEDFSITSGKITFKFTGHAIVDF >gi|158291129|ref|XP_312626.3|(209-405:417) AGAP002341-PA [Anopheles gambiae str. PEST] gi|157018227|gb|EAA07451.4| AGAP002341-PA [Anopheles gambiae str. PEST] ((#63 <= #0)) E=3e-69 s/c=1.34 id=37% cov=96% GEMRRIVRNFQVPDYNNTAGIFGMQTSHTWISGGSYGDISITMQNNTATVGMHVATQRIVGSTQWTVSIGGMLSHPGRAQFTVEHIRVAFQIEQPLNGKKLKLRDIQLELGNIQVRSDGAGTFDYVIEAAVNILPNVLRYQIMDAIENLRMRIQEKLDCINTEALVRKYA >gi|194765963|ref|XP_001965094.1|(250-427:449) GF23414 [Drosophila ananassae] gi|190617704|gb|EDV33228.1| GF23414 [Drosophila ananassae] ((#63 <= #0)) E=4e-66 s/c=1.42 id=40% cov=87% ATARKMVREYKLQDMNRTMGVFSVQLSNTWISGLSVGNITVGMANKTVSLNLHLGTQQLTGAGQWEVGLGMMTRVGHVHFTVQHIRALVGVSQSLDTKRPQITDLQFDMGNIQVRCDGAGTLDYIMEFVVNVLPNLLRYQIMDAIENVKQRIQEQFNNIDVEQAIK >gi|157123801|ref|XP_001653919.1|(258-448:465) hypothetical protein AaeL_AAEL009669 [Aedes aegypti] gi|108874203|gb|EAT38428.1| conserved hypothetical protein [Aedes aegypti] ((#63 <= #0)) E=6e-61 s/c=1.24 id=37% cov=93% SEARFLMRTYHIPDYRNSLSIFNLFLSGTRLRGLSSGEMEIAVQNKSMACTIQVGTGRIEGSTRWQLSIRDVLSRSGAIFFSVQYVRLSIKVNQPLDRKKPSLMDFQLELGNIQIFSSGAGSMDYLVEAGVNIVPNLLRSQVVDAIERLRVRIREKLECINVEQFVKRHV >gi|193702253|ref|XP_001945904.1|(350-540:542) PREDICTED: similar to GA16920-PA [Acyrthosiphon pisum] ((#63 <= #0)) E=4e-53 s/c=1.10 id=37% cov=93% AEGRKYVQRYHVADRHIDEGPLNFTITELTVSGLSVGDIGLQIRGPVLQMSVHVITGAVNGSLRWSYRLGKTFSRTGVSNFTVDHIQVRAVVNQTLDRNKPVLDKLDIEVGKIEVQMDRKEPLDYVIEIAVNSLPSLLRHIIVDALEEIKAKAQTILDDVQVEKMVEDRL >gi|241029481|ref|XP_002406449.1|(220-381:381) conserved hypothetical protein [Ixodes scapularis] gi|215491979|gb|EEC01620.1| conserved hypothetical protein [Ixodes scapularis] ((#63 <= #0)) E=1e-35 s/c=0.94 id=27% cov=75% ERAGEQIRAFSVPDQNHSFQQDLLFLHLTEGRLYGLSAGDLLALYQDRRVLFEADLEFGNLTGAWKWWVQFLGAGPSGEASLLVKGLALHLRLSLPVDTVGPQLEALELDVGQIWLDVHGMGSFDFLVEVFANLVSNTMK >gi|156544907|ref|XP_001607314.1|(1289-1487:1493) PREDICTED: hypothetical protein [Nasonia vitripennis] ((#97 <= #63 <= #0)) E=3e-35 s/c=0.76 id=15% cov=94% QSTINKLVDLAIAELKENQGKIKIPDLDQNFSTGSSTGEFNAYEGTFEDLTTEDAVLAHKGLKFTASCGFGSKANMEYQKYKLRYGIIKVNGKLSASVDGVALAATVGVDYNQKPVLDSLRVQLGKVKVKLTGLNKLLSKLVTWITKKWQDDIVKVVEKKLMDIVVKNLDK >gi|157124576|ref|XP_001654113.1|(323-517:522) hypothetical protein AaeL_AAEL009927 [Aedes aegypti] gi|108873919|gb|EAT38144.1| conserved hypothetical protein [Aedes aegypti] gi|170054210|ref|XP_001863022.1| conserved hypothetical protein [Culex quinquefasciatus] gi|167874542|gb|EDS37925.1| conserved hypothetical protein [Culex quinquefasciatus] ((#63 <= #0)) E=1e-59 s/c=1.19 id=40% cov=92% GEARTLVRNYLIPDYNTTAGIFGMHTSHTWIRGVSYGAIGILMQNNTVALTMQVGTQRIMGSTQWEVSVGGMVSRAGQAQFTVEHIKVSFEVQQPLDRRKPKLNDIQLELGNIQVRCDGAGTLDYVVEAVVNILPNLLRYQIMDAIENLKTRVQEKLDCINVEQMIKKHV >gi|156544764|ref|XP_001606118.1|(246-434:477) PREDICTED: similar to conserved hypothetical protein [Nasonia vitripennis] ((#63 <= #0)) E=2e-57 s/c=1.19 id=45% cov=92% AEARKQVSDFKVKDYSQSMGMFTVTSSHTWLTGLAMGNITLSMENGIVYAVMDIGTQEIEGRTHWDVSIGGVLSRAGTVSFTVEYFRVQLNLSQPLDRKRATLEELDFELGNIQTRIHGAGTIDYLVEAGVNILPNLLRNQIMDALEGIRRRIQDELDKVNVEKLIHEKI >gi|158291791|ref|XP_562422.2|(24-228:251) AGAP003573-PA [Anopheles gambiae str. PEST] gi|157017457|gb|EAL40593.2| AGAP003573-PA [Anopheles gambiae str. PEST] ((#88 <= #17 <= #0)) E=6e-44 s/c=0.88 id=17% cov=85% NMNNYIDVVMIGPWMNTHLVPMALPDVYHGELALTNGVFHTIHNGNAMMHYDRQLLRVAVGANIRQLGFTYDYSAHIMDLGPTGFVDVDVATMTFTSEFLDFYIWMQDFRLNMGNLNIRFRGNIVDWMANIFVNIITTVFRNTITNVVSDFIQATLDEMNGRL >gi|110749543|ref|XP_395658.3|(232-420:456) PREDICTED: similar to CG3246-PA [Apis mellifera] ((#63 <= #0)) E=2e-54 s/c=1.13 id=44% cov=92% AELRKYISQFEVNDYSQTVGIFTMTSTHTWITGLAIGNVTLGIENGTVYATIDAGTQEIEGKTHWEISIGGFLSRAGTVSFTVQYFRAQVNLSQPLDRKRPSMEELELELGNIQTRIHGAGTIDYLVEASINILPNLLRYQIMDAIEGLKRRLQILLNKIDVEKQIYEYI >gi|241029478|ref|XP_002406448.1|(248-432:438) hypothetical protein IscW_ISCW016167 [Ixodes scapularis] gi|215491978|gb|EEC01619.1| hypothetical protein IscW_ISCW016167 [Ixodes scapularis] ((#63 <= #0)) E=7e-33 s/c=0.78 id=25% cov=82% ALVGEQIRTFKIADQHHSFKQDLLFFHLTRGRLHGLSSGNLMAYYKDRTVTIHADLEFRQLSGTFRWRARVQGSRFSGRVSLTVSGVALHLRLTLPVGNGPLHLEELKLTVGQVRLHFHGADSLDFLLEALTNLIIDEIKQDLAHVVLELLEDIRRKI >gi|241622127|ref|XP_002408892.1|(31-216:218) secreted protein, putative [Ixodes scapularis] gi|215503063|gb|EEC12557.1| secreted protein, putative [Ixodes scapularis] ((#97 <= #63 <= #0)) E=1e-52 s/c=1.12 id=23% cov=92% NDIFDQILDSVSEELDPFQLEMVSSFERKIHGEARIYNGTITGLSAGDSHLKMDESNLEVLAVGVGALDVNCKAHVKFMGRGPTVNIAVHIAYARVEAFQPQDGEMTLKQFKLELNGFKLKMTGLGPLFTYFVRVFTKLFKNKVKDIVESRLAKMVANKLKGIK >gi|60679584|gb|AAX34054.1|(23-213:228) Sui m 7 allergen [Suidasia medanensis] ((#97 <= #63 <= #0)) E=1e-52 s/c=1.09 id=27% cov=94% KQKIANQFVDQILDALQPKLDPLEVKEFRERFHRQIGEGELILRNMVLNGLKNGDAEIDNSSGGFKAKMFLKDENLAFSSLASVDMGLVVHPELKISADIGSMDVEFGVELGSDMKLTTFYIEFQDVQVHVHNLDPLADVLADIVVDLLNGAVRDEITKIVXPIVEEKLK >gi|195471069|ref|XP_002087828.1|(252-429:445) GE14872 [Drosophila yakuba] gi|194173929|gb|EDW87540.1| GE14872 [Drosophila yakuba] ((#63 <= #0)) E=1e-51 s/c=1.16 id=39% cov=87% AMARKMVREYHLPDVNRTMGVFSVQLANTWINGISVGNITAGMANKTVSVVLQIGTQQVTGAGQWEVGVGMMTRVGHVQFTVQHIRATVALSQSLDRKRVQITDLQFDMGNIQVRCDGAGTLDYIMEFAVNVIPNLLRYQIMDAIENIKQRVQEKFNTIDVEQVIK >gi|195114932|ref|XP_002002021.1|(246-423:448) GI14253 [Drosophila mojavensis] gi|193912596|gb|EDW11463.1| GI14253 [Drosophila mojavensis] ((#63 <= #0)) E=1e-50 s/c=1.13 id=39% cov=87% AGLRKMVREYRLEDKNRTMGVFSVQLTNTWITGCSVGNVTAAMHNNTISMRMQLGTQQITGAGQWEVGFGLMTRVGHVQFTVQHIRATVEISQPLDRKRPQINDLQFDMGNIQVRCDGAGTLDYVMEFVVNVLPNLLRYQIMDAIENIKQRVQEKFNAIDVEQVLK >gi|121296508|gb|ABM53755.1|(37-207:207) mite allergen Tyr p 7 [Tyrophagus putrescentiae] ((#63 <= #0)) E=2e-28 s/c=0.75 id=23% cov=62% LVIPPHHMNIDRKIGAIHLKETKITGLSVGDAVLKNENGSFTAKLHLGDDNVKLFSDISLHFLNIIHPNLKVEIDIGNIGVGFGVTIGADGKPALKDFDIEFKHVKIHVHGLGPLDHLV >gi|157137226|ref|XP_001663945.1|(56-226:252) hypothetical protein AaeL_AAEL003570 [Aedes aegypti] gi|108880912|gb|EAT45137.1| conserved hypothetical protein [Aedes aegypti] ((#63 <= #0)) E=8e-26 s/c=0.70 id=18% cov=69% IELTNGVFHSIQSGTAMMHYDRKVLRVVLGANIRQLGFTYDYSAHIMDLGPSGWVDVDIATMTFQFEFAIDSNFFILEHFQLTIGNLNIRFRGNILVDWLSNIFVGIITTIFNNTITNIVSNMHDFIQATLDEMN >gi|14423650|sp|Q9U1G2.1|ALL7_LEPDS(30-215:216) RecName: Full=Mite allergen Lep d 7; AltName: Allergen=Lep d 7; Flags: Precursor gi|6706282|emb|CAB65963.1| putative allergen [Lepidoglyphus destructor] ((#97 <= #63 <= #0)) E=1e-47 s/c=1.03 id=27% cov=93% NQMVDQIVKSLKKELDPFKIEQTKVPIDKKIGKGSATIKNAVITGLSRGDAKIDTDGGAFAATLKLGDKNIRIKTDLHLDLGKIIHPNLKFEGHIGDIDMKLKLKLDAGKPSLDQFEIEFEQVELFIHGLDPLVDVIADSFVKYFNPQARKLVTDMLKPILVEEIKKLK >gi|37958151|gb|AAP35070.1| Der f 7 allergen [Dermatophagoides farinae] ((seed: #97 <= #63 <= #0)) E=4e-12 KQDAMNNLADQMLGGLSELLNPMKLKDYEQDITENIGSGHLKISKGVIQGFDMGNCKIESKDGSINVNIELVTKEVVLDADISGHIASFPSIPAIPIVAHIESMNFDIGLKVGTNITLDSFYIEISKIHLRLKDAEHIEDIIDIITSGVVKLFNAQIIDAVDETVRPILENELKYIH >gi|170054210|ref|XP_001863022.1|(270-434:460) conserved hypothetical protein [Culex quinquefasciatus] gi|167874542|gb|EDS37925.1| conserved hypothetical protein [Culex quinquefasciatus] ((#88 <= #17 <= #0)) E=2e-47 s/c=1.16 id=17% cov=67% GMQTTHTWIRGVSYGDIGILMQNNTVSLTMQVGTQRIMGSTQWEVSMGGMVTRAGQAQFTVEHIKVSFEVPLDRRKPKLNDLQLELGNIQVRCDGAGTLDYVVEAAVNILPNLLRYQIMDAIETRIQEKL >gi|157361569|gb|ABV44742.1| 50 kDa midgut protein [Phlebotomus papatasi] ((seed: #98 <= #63 <= #0)) E=1e- TGMANELVDLFLDQIRRMIQQGFSEIKLDDFKKSFFWVIIWGAFEAKEGSARNLSTGDFSLHQEETTVTIFGSLGLEELSCNYNYWAHLWGIGPSGKIAVTTGKNSVKFKIVSDGWITSKIIDLDFQVRIEKIHVDITGLGIFNRILNNFLGLLHS >gi|241675242|ref|XP_002400716.1| hypothetical protein IscW_ISCW011878 [Ixodes s ((seed: #88 <= #17 <= #0)) SSPATSGETNEEIEDANDFVDQILEEVSEAIQAKIKPAVLGDLHYNGFKLSNAVLHGVNSDNCTFHFSDTSFDVLVHLGAKDLHLESGWSRTWLYIPFGGHVGAKLRDVSIFMDINVGDGAPTLRRLKVRLSDIHVKATGASVFNWALRSILNWVVNANKGKIIQLVEMAINEAMKDLGSKLNSLN >gi|241629381|ref|XP_002408298.1|(29-210:216) hypothetical protein IscW_ISCW007013 [Ixodes scapularis] gi|215501171|gb|EEC10665.1| hypothetical protein IscW_ISCW007013 [Ixodes scapularis] ((#88 <= #17 <= #0)) E=9e-45 s/c=1.00 id=28% cov=85% NGDDIIDGLLRQFNRDIQSKIDPLVIRQLDDGKGYVENVVVYGLPYGNVTLHGSHLATARGRLGAENIRMSGRYQKVNRFFRLNGDLGATLSRILADITIEVDEFKATLKDFKIDMGDLKVKFTGASFFNWLGKAILNKVLQSKNSYMSDHLEEALNKLLQ >gi|118638284|gb|ABL09315.1|(15-205:212) allergen Ale o 7 [Aleuroglyphus ovatus] ((#97 <= #63 <= #0)) E=9e-47 s/c=0.99 id=27% cov=96% STDTANQFVDQFIQALKNGFDPMHIEHTSTITERIGKIKVDLHKTVIAGLGIGDAAVQNTNGAFNAKLRLGDNDVRAESDITVHIGPLIHPDLKLEADIGHLTITFGVEIDGKPGLKEFNIELEHVKVHVHGELDPVIDVISQAFVKMFNSLARDMITQVVKPVLEDEIK >gi|1352240|sp|P49273.1|ALL7_DERPT(23-210:215) RecName: Full=Mite allergen Der p 7; AltName: Full=Allergen Der p VII; AltName: Allergen=Der p 7; Flags: Precursor gi|1045602|gb|AAA80264.1| Der p 7 allergen polypeptide [Dermatophagoides pteronyssinus] ((#97 <= #63 <= #0)) E=4e-44 s/c=0.96 id=22% cov=94% ITEEINKAVDEAVAAISETFDPMKVPDHSDKFERHIGKGELDMRNIQVRGLKVGDANVKSEDGVVKAHLLVGHDDVVMEYDLAYKLGDLHPNTHVISDIQDFVVELSLEVSEGNMTLTSFEVQFANVVNHIGGLDPIFAVLSDVLTAIFQDTVRAEMTKVLAPAFKKEL >gi|33772596|gb|AAQ54607.1|(29-218:219) Gly d 7 [Glycyphagus domesticus] ((#97 <= #63 <= #0)) E=1e-38 s/c=0.85 id=24% cov=93% NQMVDQIIQSLKKELDPFKIESKTIPIDKKVGKGSITIKNAEITGLSNGDAKIDTANGGFAALLKLDKNIRVKTDLIVNIGKILHPHLKLESEIGDIDMKLKLAVDGKPELDQSRLNSSTFICRFTVWDHSIPLVDVIADAFVKYFNPQARKLVTDAMKPILVEEIKKLK >gi|33667936|gb|AAQ24545.1|(17-182:192) Blo t 7 allergen [Blomia tropicalis] ((#97 <= #63 <= #0)) E=8e-34 s/c=0.88 id=21% cov=82% DAANQLVDQVVDALQKGFDSMHVKHTTELDQKIGKGKLIIKDATVTGLSADSDVKIHSNIELIVGLIQSHLTLDVDIGKLQIMFSAGLAAEPSVKDFHIEFEAVRIHVHGLDPFIDIIGDAIIXLAXSQVREMISXMMRPIIESEVKK >gi|37958165|gb|AAP35077.1|(23-212:213) Der f 7 allergen [Dermatophagoides farinae] ((#97 <= #63 <= #0)) E=1e-32 s/c=0.75 id=18% cov=95% ITEEINKAIDDAIAAISETIDPMKVPDHADKFERHVGKGELAMRNIEARGLKQGDANVKGEEGIVKAHLLIGHDDVSMEYDLAYKLGDLHPTTHVISDIQDFVVALSLEIEGNITMTSFEVQFANVVNHIGGLDPIFGVLSDVLTAIFQDTVRKEMTKVLAPAFKRELEK name=insect hypoth. protein (2 copies, C term) type=0 size=12 hide=0 color=255;204;51 numbers=0;1;2;3;4;5;6;10;13;14;15;16;17;19;20;22;23;26;27;32; name=allergens >= xyz type=0 size=12 hide=1 color=255;102;51 numbers=7;8;9;11;12;21;24;25;28;29;30;31;36;37;38;39;40; name=empty group WITH terminal semicolon in numbers line type=0 size=12 hide=1 color=255;102;51 numbers=; name=empty group WITHOUT terminal semicolon in numbers line type=0 size=12 hide=1 color=255;102;51 numbers= 0 -44.18891000 -32.72951000 -0.98480570 1 -42.74014700 -31.94727700 0.66756773 2 -42.07622000 -32.22847400 -0.26227188 3 -42.74075000 -31.13469000 -0.95849600 4 -42.43218600 -32.67063500 -0.19669473 5 -43.58099000 -32.42492000 -0.17616355 6 -42.68974000 -33.10519800 0.61156690 7 -46.88032500 -30.76242000 0.90997850 8 -48.29306400 -36.54686400 -0.97955300 9 -48.69116200 -28.71176700 -0.84075534 10 -43.11055400 -31.37087400 -0.48154570 11 -48.63215000 -35.29184300 -0.27506673 12 -50.01219600 -32.15002000 0.48600805 13 -41.61903000 -32.81514400 0.57813940 14 -42.46681200 -31.72379900 -0.95215580 15 -43.65956000 -33.40791300 -0.07518506 16 -41.29328500 -33.58828000 0.83642113 17 -44.14092600 -30.22379100 0.44697058 18 -49.44647200 -21.57037400 -0.41613126 19 -42.16515000 -33.28275300 -0.31135392 20 -43.37881000 -33.11938000 0.21864593 21 -47.83339300 -25.12299500 -0.81393220 22 -43.13832500 -32.36208000 0.36919200 23 -39.39338300 -31.00413700 0.13484585 24 -52.81355300 -37.40036400 -0.52681850 25 -50.77642000 -36.48369200 0.26357865 26 -42.67768000 -32.35400400 0.92823195 27 -43.39303200 -31.92857600 0.24226403 28 -47.22342300 -34.47515000 0.76214650 29 -45.96261200 -28.06312400 0.87528350 30 -47.32747300 -36.16616400 -0.39813066 31 -52.79034800 -36.30383300 0.32544172 32 -42.85710500 -33.61691000 -0.07332301 33 -45.56286600 -39.77762000 -0.99838877 34 -53.42396000 -30.13678600 0.52072370 35 -51.68531400 -32.62569400 0.08821130 36 -49.94299000 -35.65959000 0.97668016 37 -47.64922700 -27.97597900 0.58472060 38 -50.12079000 -37.42661000 -0.35470498 39 -51.29704700 -38.84624500 -0.67599320 40 -48.36260000 -31.80625200 0.24525857 0 1:1.920672530470212e-40 0 2:5.762017591410636e-32 0 3:1.9206725304702117e-39 0 4:4.80168132617553e-35 0 5:1.9206725304702118e-45 0 6:1.9206725304702118e-42 0 7:7.610193766512492e-06 0 8:0.0007586656495357337 0 10:1.920672530470212e-38 0 11:9.507329025827549e-05 0 13:5.7620175914106355e-36 0 14:6.722353856645742e-38 0 15:2.881008795705318e-37 0 16:4.80168132617553e-31 0 17:7.682690121880848e-13 0 18:2.2087734100407436e-05 0 19:1.920672530470212e-40 0 20:1.920672530470212e-46 0 21:3.841345060940424e-06 0 22:5.762017591410635e-44 0 23:3.805096883256246e-14 0 24:4.756371104070307e-10 0 26:9.60336265235106e-35 0 27:1.9206725304702118e-37 0 28:6.475601907097888e-07 0 29:7.682690121880848e-07 0 30:2.9770424222288284e-05 0 32:5.601922215597126e-33 0 36:1.9206725304702117e-05 1 2:3.8413450609404238e-87 1 3:4.801681326175529e-86 1 4:4.801681326175529e-84 1 5:3.8413450609404236e-54 1 6:2.8810087957053176e-55 1 7:2.8810087957053175e-07 1 8:1.0563698917586165e-05 1 10:5.762017591410635e-92 1 11:9.60336265235106e-07 1 13:1.9206725304702117e-52 1 14:1.9206725304702116e-79 1 15:9.60336265235106e-47 1 16:6.722353856645741e-32 1 17:3.769526409655279e-15 1 19:2.881008795705318e-63 1 20:1.920672530470212e-49 1 22:1.920672530470212e-53 1 23:8.561467987326554e-14 1 26:7.682690121880847e-84 1 27:9.603362652351059e-87 1 28:2.7752579601848092e-08 1 32:9.33653702599521e-50 2 3:4.8016813261755297e-88 2 4:6.722353856645742e-82 2 5:9.603362652351059e-46 2 6:4.80168132617553e-50 2 7:0.00016171661753839047 2 8:9.219228146257017e-05 2 10:1.9206725304702118e-81 2 11:4.321513193557976e-05 2 13:5.762017591410635e-46 2 14:8.643026387115954e-84 2 15:2.8810087957053177e-39 2 16:9.60336265235106e-31 2 17:8.481434421724378e-14 2 19:2.8810087957053176e-55 2 20:9.603362652351059e-43 2 22:3.841345060940424e-46 2 23:2.8810087957053177e-09 2 26:1.9206725304702117e-88 2 27:8.643026387115953e-73 2 28:9.250859867282697e-07 2 32:1.9206725304702119e-41 3 4:1.9206725304702117e-86 3 5:1.9206725304702117e-50 3 6:8.643026387115953e-56 3 7:2.881008795705318e-08 3 8:3.26514330179936e-05 3 10:2.8810087957053178e-90 3 11:9.60336265235106e-07 3 13:1.9206725304702116e-51 3 14:9.60336265235106e-83 3 15:2.8810087957053176e-44 3 16:2.8810087957053178e-30 3 17:5.654289614482919e-15 3 19:9.60336265235106e-62 3 20:2.881008795705318e-48 3 21:2.663567818279372e-05 3 22:3.841345060940424e-53 3 23:4.7563711040703075e-12 3 26:3.841345060940423e-85 3 27:9.60336265235106e-83 3 28:2.8810087957053175e-07 3 29:0.00028810087957053176 3 32:6.535575918196646e-47 4 5:9.603362652351059e-51 4 6:1.9206725304702118e-54 4 7:5.762017591410636e-08 4 8:0.0003073076048752339 4 10:1.9206725304702119e-87 4 11:0.00013444707713291485 4 13:9.603362652351058e-52 4 14:9.603362652351058e-84 4 15:3.841345060940423e-43 4 16:9.603362652351058e-28 4 17:4.711908012069099e-12 4 19:2.8810087957053177e-59 4 20:8.643026387115954e-50 4 22:4.801681326175529e-51 4 23:1.902548441628123e-12 4 26:6.722353856645741e-97 4 27:4.8016813261755294e-82 4 28:2.8810087957053177e-05 4 32:1.867307405199042e-45 5 6:6.722353856645741e-55 5 7:4.756371104070307e-06 5 8:9.603362652351058e-10 5 10:9.603362652351058e-52 5 11:9.60336265235106e-07 5 13:9.60336265235106e-50 5 14:2.881008795705318e-53 5 15:7.682690121880846e-43 5 16:6.722353856645742e-33 5 17:3.841345060940424e-12 5 19:3.841345060940424e-53 5 20:9.60336265235106e-54 5 21:9.512742208140615e-07 5 22:2.881008795705318e-53 5 23:2.8810087957053175e-13 5 26:1.9206725304702117e-50 5 27:3.8413450609404236e-54 5 28:2.7752579601848092e-08 5 32:9.33653702599521e-39 5 36:9.60336265235106e-07 6 7:9.603362652351059e-11 6 8:1.920672530470212e-06 6 10:8.643026387115952e-54 6 11:5.762017591410636e-06 6 12:1.1916763106209778e-05 6 13:7.682690121880847e-50 6 14:9.60336265235106e-54 6 15:7.682690121880847e-46 6 16:3.841345060940423e-32 6 17:1.8847632048276394e-14 6 19:7.682690121880848e-57 6 20:1.9206725304702118e-59 6 21:3.805096883256246e-07 6 22:3.8413450609404236e-60 6 23:3.841345060940423e-14 6 26:4.801681326175529e-53 6 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22:2.8810087957053178e-52 10 23:1.902548441628123e-11 10 26:9.603362652351059e-88 10 27:9.603362652351059e-87 10 28:2.775257960184809e-07 10 32:7.469229620796168e-49 10 34:1.920672530470212e-06 11 13:1.7286052774231904e-05 11 14:2.8810087957053175e-07 11 15:6.722353856645741e-06 11 18:5.7620175914106355e-09 11 20:9.60336265235106e-07 11 22:3.841345060940424e-07 11 24:9.512742208140616e-09 11 25:9.60336265235106e-34 11 26:0.00010563698917586165 11 27:1.4405043978526589e-05 11 28:4.8016813261755295e-55 11 30:1.9206725304702118e-42 11 31:9.60336265235106e-12 11 36:4.80168132617553e-47 11 37:8.643026387115952e-24 11 38:1.9206725304702116e-32 11 39:2.827144807241459e-27 11 40:8.643026387115953e-19 12 18:0.00013444707713291485 12 20:0.00042167007914280756 12 21:9.512742208140615e-18 12 23:9.166740850930598e-11 12 29:1.8333481701861197e-19 12 33:6.65891954569843e-07 12 35:2.1879307078723413e-05 12 37:1.920672530470212e-06 12 40:1.9206725304702117e-05 13 14:1.920672530470212e-49 13 15:1.9206725304702118e-48 13 16:3.841345060940424e-28 13 17:6.722353856645741e-12 13 19:3.8413450609404237e-75 13 20:2.8810087957053177e-50 13 22:9.603362652351059e-49 13 26:7.682690121880847e-51 13 27:1.9206725304702116e-51 13 28:5.762017591410635e-07 13 29:0.0001960672775458994 13 32:9.33653702599521e-56 13 36:1.920672530470212e-06 14 15:6.722353856645742e-40 14 16:7.682690121880847e-29 14 17:8.643026387115953e-13 14 19:8.643026387115953e-56 14 20:2.881008795705318e-47 14 22:2.8810087957053177e-50 14 23:3.841345060940424e-12 14 26:9.603362652351058e-85 14 27:6.722353856645742e-82 14 28:9.60336265235106e-08 14 31:1.7286052774231904e-05 14 32:5.762017591410636e-43 14 34:1.920672530470212e-07 15 16:9.603362652351058e-28 15 17:1.8847632048276395e-15 15 19:6.722353856645741e-58 15 20:6.722353856645741e-45 15 22:9.603362652351058e-44 15 23:9.603362652351058e-15 15 26:5.762017591410636e-43 15 27:1.920672530470212e-40 15 28:2.8810087957053177e-09 15 29:3.073076048752339e-05 15 32:8.402883323395689e-39 15 34:0.00021330597732690474 15 35:1.824638903946701e-05 15 36:0.0004993748579222551 16 17:9.423816024138198e-07 16 18:5.0897822057460614e-05 16 19:6.722353856645742e-33 16 20:3.841345060940424e-30 16 22:2.8810087957053178e-30 16 23:8.643026387115952e-10 16 26:3.841345060940423e-27 16 27:4.801681326175529e-28 16 28:0.00017286052774231905 16 30:8.643026387115952e-06 16 32:9.60336265235106e-26 17 19:3.841345060940423e-14 17 20:7.682690121880848e-13 17 22:7.539052819310558e-13 17 23:2.8271448072414594e-42 17 26:7.682690121880848e-12 17 27:4.801681326175529e-15 17 28:9.423816024138198e-08 17 30:3.204097448206987e-05 17 32:2.8271448072414593e-12 17 33:2.8538226624421846e-06 18 24:2.8538226624421846e-06 18 28:3.700343946913079e-07 18 32:8.589614063915593e-05 18 33:9.60336265235106e-07 18 35:2.8810087957053177e-05 18 36:0.00020167061569937222 18 37:6.722353856645741e-07 18 40:3.841345060940424e-07 19 20:5.762017591410636e-53 19 22:2.881008795705318e-53 19 23:5.707645324884369e-12 19 26:6.722353856645741e-58 19 27:1.9206725304702118e-60 19 28:7.400687893826159e-08 19 32:2.881008795705318e-70 20 21:8.561467987326553e-06 20 22:9.603362652351058e-78 20 23:3.8413450609404237e-16 20 26:9.603362652351059e-49 20 27:3.8413450609404236e-48 20 28:9.250859867282699e-09 20 29:2.8810087957053175e-07 20 31:0.0008066824627974889 20 32:2.8810087957053176e-40 20 38:1.3444707713291482e-05 21 23:9.512742208140616e-09 21 24:5.707645324884369e-08 21 25:3.8050968832562465e-08 21 29:1.902548441628123e-53 21 31:0.00042807339936632767 21 33:5.707645324884369e-06 21 34:9.512742208140615e-07 21 35:1.902548441628123e-06 21 40:9.60336265235106e-07 22 23:1.902548441628123e-13 22 26:1.920672530470212e-49 22 27:3.8413450609404234e-52 22 28:9.250859867282699e-09 22 29:2.8810087957053177e-05 22 30:9.603362652351059e-11 22 32:8.643026387115953e-43 22 36:1.920672530470212e-07 23 26:4.756371104070307e-13 23 27:2.8810087957053175e-13 23 29:2.800961107798563e-09 23 32:2.8538226624421844e-09 23 33:3.805096883256246e-07 24 25:5.762017591410635e-11 24 28:4.756371104070307e-06 24 30:9.603362652351058e-16 24 31:3.841345060940424e-07 24 34:5.707645324884369e-06 24 35:5.6125179028029627e-05 24 36:1.902548441628123e-09 24 37:1.902548441628123e-11 24 38:1.902548441628123e-11 25 28:4.8016813261755295e-20 25 30:3.841345060940424e-33 25 31:3.841345060940423e-15 25 34:0.0006011350270121861 25 35:0.000662632023012223 25 36:2.8810087957053175e-34 25 37:4.80168132617553e-26 25 38:3.8413450609404234e-26 25 39:2.827144807241459e-20 25 40:5.762017591410636e-26 26 27:1.920672530470212e-82 26 28:4.1628869402772134e-05 26 32:2.800961107798563e-44 27 28:2.775257960184809e-07 27 30:6.050118470981167e-05 27 32:2.800961107798563e-48 28 30:3.841345060940423e-23 28 31:2.4968742896112752e-05 28 32:2.800961107798563e-08 28 33:5.707645324884369e-06 28 36:9.60336265235106e-29 28 37:1.920672530470212e-13 28 38:7.682690121880847e-15 28 39:4.7119080120690986e-14 28 40:1.8501719734565395e-11 29 32:1.77394203493909e-05 29 33:9.512742208140615e-08 29 35:4.661243681988902e-05 30 31:4.80168132617553e-14 30 32:2.8810087957053175e-07 30 36:3.841345060940424e-40 30 37:3.841345060940423e-23 30 38:3.8413450609404236e-64 30 39:1.8847632048276394e-23 30 40:2.8810087957053176e-19 31 34:3.8782904968528136e-07 31 36:3.841345060940424e-17 31 37:3.841345060940424e-13 31 38:9.603362652351059e-11 31 39:3.769526409655279e-06 31 40:8.643026387115952e-10 33 34:8.726153617918831e-08 34 35:1.9391452484264068e-19 36 37:6.722353856645742e-23 36 38:9.60336265235106e-34 36 39:1.8847632048276395e-28 36 40:1.9206725304702118e-20 37 38:2.881008795705318e-15 37 39:1.9206725304702117e-09 37 40:3.841345060940424e-82 38 39:1.8847632048276394e-14 38 40:1.9206725304702116e-14 39 40:2.8271448072414593e-09 python-csb-1.2.3+dfsg.orig/csb/test/data/struct.ali.mfasta0000666000000000000000000000011012266476574022122 0ustar rootroot>3p1uB ENPDKPTDDV-NYNMNEPRLASTLR--G >1d3zA EV-EPS-DTIENVK------AKIQDKEG python-csb-1.2.3+dfsg.orig/csb/test/data/Sparky.peaks0000666000000000000000000000042112266476572021136 0ustar rootroot Assignment w1 w2 w3 Data Height Note ?-?-? 3.418 114.437 7.440 157921 ?-?-? 0.972 114.476 7.443 204746 ?-?-? 1.147 114.481 7.445 147454 python-csb-1.2.3+dfsg.orig/csb/test/data/d1nz0a_.a3m0000666000000000000000000000732012266476572020503 0ustar rootroot>d1nz0a_ d.14.1.2 (A:) RNase P protein {Thermotoga maritima [TaxId: 2336]} ERLRLRRDFLLIFKEGKSLQNEYFVVLFRKNGMDYSRLGIVVKRKFGKATRRNKLKRWVREIFRRNKGVIPKGFDIVVIPRKKLSEEFERVDFWTVREKLLNLLKRIEG >gi|108802371|ref|YP_642568.1|(7-116:118) ribonuclease P [Mycobacterium sp. MCS] gi|119866064|ref|YP_936016.1| ribonuclease P [Mycobacterium sp. KMS] gi|126438351|ref|YP_001074042.1| ribonuclease P [Mycobacterium sp. JLS] gi|123177783|sp|Q1B0S2.1|RNPA_MYCSS RecName: Full=Ribonuclease P protein component; Short=RNaseP protein; Short=RNase P protein; AltName: Full=Protein C5 gi|166226724|sp|A3Q8S4.1|RNPA_MYCSJ RecName: Full=Ribonuclease P protein component; Short=RNaseP protein; Short=RNase P protein; AltName: Full=Protein C5 gi|166226725|sp|A1U8R8.1|RNPA_MYCSK RecName: Full=Ribonuclease P protein component; Short=RNaseP protein; Short=RNase P protein; AltName: Full=Protein C5 gi|108772790|gb|ABG11512.1| ribonuclease P protein component [Mycobacterium sp. MCS] gi|119692153|gb|ABL89226.1| ribonuclease P protein component [Mycobacterium sp. KMS] gi|126238151|gb|ABO01552.1| ribonuclease P protein component [Mycobacterium sp. JLS] E=3e-08 s/c=0.55 id=17% cov=100% -RMTRSTEFSTTVSKGVRSAQPDLVLHMANvlDDPSGPRVGLVVAKSVGNAVVRHRVSRRLRHSVHPMLDELQPGHRLVIRALPGAASATSARLHQELSAALRRARPRVEA >gi|227373914|ref|ZP_03857386.1|(6-99:111) ribonuclease P protein component [Thermobaculum terrenum ATCC BAA-798] gi|227062537|gb|EEI01571.1| ribonuclease P protein component [Thermobaculum terrenum ATCC BAA-798] E=3e-06 s/c=0.57 id=23% cov=87% -RLTSSKDWKEVRTRGRCSRSSFATICVLFEGESE-KFGFAAAKSIGSVAKRNRAKRRLREAFRQTYKFGSKPCLVIAIA----GPECLTMDFQELKSKL--------- >gi|124010240|ref|ZP_01694895.1|(9-122:122) ribonuclease P protein component [Microscilla marina ATCC 23134] gi|123983732|gb|EAY24164.1| ribonuclease P protein component [Microscilla marina ATCC 23134] E=8e-05 s/c=0.43 id=24% cov=99% ERLKSKKIIQSLFPKGKDAFVYPIKvkyILHPTPSNTPPQVLFTVPKRtFKRAVDRNAIKRLLKEAYRLNKHLLhdeAGSYKIAYIAFVYIAK--EKLPFDTIERKTISVFERLKG >gi|139352214|gb|ECE59672.1|(37-150:150) hypothetical protein GOS_6065400 [marine metagenome] gi|142774203|gb|EDA48250.1| hypothetical protein GOS_1993299 [marine metagenome] gi|139024765|gb|ECC88500.1| hypothetical protein GOS_5642689 [marine metagenome] gi|139647524|gb|ECG49761.1| hypothetical protein GOS_5517516 [marine metagenome] E=0.0002 s/c=0.42 id=21% cov=96% ESLKKSSHFGTVLKN-RVINNDFYTIYRKKNfikkasNEKKLYISFVMKKKVGNAVKRNRIKRKLKgvvQKMLKINNSINLNYTYVIFGKEKIYSEHSNSLFKNMEKSFNKINK---- >gi|137813163|gb|EBW14305.1|(5-114:118) hypothetical protein GOS_6793674 [marine metagenome] gi|143750626|gb|EDG59861.1| hypothetical protein GOS_754256 [marine metagenome] E=2e-12 s/c=0.68 id=24% cov=99% KRMTKRGDFLRAQQGNIKYITSSVVIQLIPNDIQgkfSTRVGFTASKKIGNAVKRNYAKRLMRSLVYRQSNELASSFDYVFIARQAILNKKFYLIESEIMRVLKHFNKNI-- >gi|148654187|ref|YP_001281280.1|(10-116:130) ribonuclease P protein component [Psychrobacter sp. PRwf-1] gi|229470482|sp|A5WI39.1|RNPA_PSYWF RecName: Full=Ribonuclease P protein component; Short=RNaseP protein; Short=RNase P protein; AltName: Full=Protein C5 gi|148573271|gb|ABQ95330.1| ribonuclease P protein component [Psychrobacter sp. PRwf-1] E=1e-11 s/c=0.67 id=24% cov=97% KRLLKPAEFKPVFNQPlFKVHQTHFMAFAYDSDHLQARLGMAItKKKIPTAVARNTIKRIIREQFRHTHAQLPA-LDVVFILKKSTKALSNEQMRQEISDILSKVISK--- >gi|142801636|gb|EDA68688.1|(13-118:120) hypothetical protein GOS_1956086 [marine metagenome] E=4e-05 s/c=0.48 id=23% cov=95% --LKVNSSTIKILNNKPVYNSKILKLYTIPNSEDGPRLAIQITKRaIRLAVTRNLVRRKIKEDFRANYAEIAKHDCLLVISSKisSAKHEISDILMQEWKQSLKSLEK---- >gi|143373151|gb|EDE62902.1|(90-193:197) hypothetical protein GOS_1097530 [marine metagenome] E=0.0003 s/c=0.46 id=21% cov=95% -RLSRSHEFQRLRREGTRVRSGYLwCVMLQDPSLPGPAVAFAIGRPFGSAVRRNRLRRQLRSILSDRESAMGGG--MFLIGVNNPHRDLPMPSFAQLTHDIDEILNK---python-csb-1.2.3+dfsg.orig/csb/test/data/Xeasy1.peaks0000666000000000000000000000051612266476572021044 0ustar rootroot# Number of dimensions 3 #INAME 1 H1 #INAME 2 C2 #INAME 3 H3 #CYANAFORMAT hCH 1 7.050 10.374 0.889 2 U 1.565890e+05 0.00e+00 m 0 0 0 0 0 2 8.921 10.397 0.892 2 U 1.291120e+05 0.00e+00 m 0 0 0 0 0 3 2.307 10.430 0.891 2 U 4.243830e+05 0.00e+00 m 0 0 0 0 0 python-csb-1.2.3+dfsg.orig/csb/test/data/Xeasy2.peaks0000666000000000000000000000047512266476572021051 0ustar rootroot# Number of dimensions 3 #INAME 1 H1 #INAME 2 2C #INAME 3 3H 1 7.050 10.374 0.889 2 U 1.565890e+05 0.00e+00 m 0 0 0 0 0 2 8.921 10.397 0.892 2 U 1.291120e+05 0.00e+00 m 0 0 0 0 0 3 2.307 10.430 0.891 2 U 4.243830e+05 0.00e+00 m 0 0 0 0 0 python-csb-1.2.3+dfsg.orig/csb/test/data/1d3z.legacy.pdb0000666000000000000000000364056312266476572021377 0ustar rootrootHEADER HYDROLASE 01-OCT-99 1D3Z MODEL 1 ATOM 1 N MSE A 1 52.923 -90.016 8.509 1.00 9.67 N ATOM 2 CA MSE A 1 51.653 -89.304 8.833 1.00 10.38 C ATOM 3 C MSE A 1 50.851 -89.086 7.556 1.00 9.62 C ATOM 4 O MSE A 1 51.414 -89.033 6.462 1.00 9.62 O ATOM 5 CB MSE A 1 51.976 -87.958 9.485 1.00 13.77 C ATOM 6 CG MSE A 1 52.864 -87.131 8.557 1.00 16.29 C ATOM 7 SE MSE A 1 53.355 -85.606 9.403 1.00 17.17 SE ATOM 8 CE MSE A 1 53.359 -84.524 7.954 1.00 16.11 C ATOM 9 H1 MSE A 1 52.721 -91.019 8.328 1.00 0.00 H ATOM 10 H2 MSE A 1 53.581 -89.933 9.311 1.00 0.00 H ATOM 11 H3 MSE A 1 53.352 -89.592 7.663 1.00 0.00 H ATOM 12 HA MSE A 1 51.073 -89.904 9.519 1.00 0.00 H ATOM 13 HB2 MSE A 1 51.058 -87.421 9.674 1.00 0.00 H ATOM 14 HB3 MSE A 1 52.492 -88.123 10.416 1.00 0.00 H ATOM 15 HG2 MSE A 1 53.746 -87.700 8.302 1.00 0.00 H ATOM 16 HG3 MSE A 1 52.319 -86.887 7.657 1.00 0.00 H ATOM 17 HE1 MSE A 1 53.985 -84.956 7.185 1.00 0.00 H ATOM 18 HE2 MSE A 1 53.745 -83.555 8.228 1.00 0.00 H ATOM 19 HE3 MSE A 1 52.348 -84.415 7.585 1.00 0.00 H ATOM 20 N GLN A 2 49.535 -88.953 7.698 1.00 9.27 ATOM 21 CA GLN A 2 48.664 -88.733 6.544 1.00 9.07 ATOM 22 C GLN A 2 48.393 -87.246 6.365 1.00 8.72 ATOM 23 O GLN A 2 48.199 -86.506 7.332 1.00 8.22 ATOM 24 CB GLN A 2 47.322 -89.445 6.739 1.00 14.46 ATOM 25 CG GLN A 2 47.506 -90.960 6.658 1.00 17.01 ATOM 26 CD GLN A 2 47.856 -91.369 5.234 1.00 20.10 ATOM 27 OE1 GLN A 2 47.605 -90.618 4.294 1.00 21.89 ATOM 28 NE2 GLN A 2 48.403 -92.531 5.017 1.00 19.49 ATOM 29 H GLN A 2 49.145 -89.006 8.595 1.00 0.00 ATOM 30 HA GLN A 2 49.139 -89.125 5.657 1.00 0.00 ATOM 31 HB2 GLN A 2 46.917 -89.186 7.706 1.00 0.00 ATOM 32 HB3 GLN A 2 46.635 -89.130 5.967 1.00 0.00 ATOM 33 HG2 GLN A 2 48.299 -91.263 7.324 1.00 0.00 ATOM 34 HG3 GLN A 2 46.586 -91.446 6.948 1.00 0.00 ATOM 35 HE21 GLN A 2 48.591 -93.132 5.767 1.00 0.00 ATOM 36 HE22 GLN A 2 48.617 -92.806 4.103 1.00 0.00 ATOM 37 N ILE A 3 48.341 -86.833 5.097 1.00 5.87 N ATOM 38 CA ILE A 3 48.049 -85.451 4.732 1.00 5.07 C ATOM 39 C ILE A 3 46.970 -85.458 3.649 1.00 4.01 C ATOM 40 O ILE A 3 46.704 -86.499 3.043 1.00 4.61 O ATOM 41 CB ILE A 3 49.315 -84.725 4.258 1.00 6.55 C ATOM 42 CG1 ILE A 3 49.895 -85.398 3.009 1.00 4.72 C ATOM 43 CG2 ILE A 3 50.362 -84.754 5.376 1.00 5.58 C ATOM 44 CD1 ILE A 3 50.969 -84.499 2.389 1.00 10.83 C ATOM 45 H ILE A 3 48.474 -87.484 4.379 1.00 0.00 H ATOM 46 HA ILE A 3 47.659 -84.929 5.597 1.00 0.00 H ATOM 47 HB ILE A 3 49.063 -83.696 4.043 1.00 0.00 H ATOM 48 HG12 ILE A 3 50.333 -86.346 3.282 1.00 0.00 H ATOM 49 HG13 ILE A 3 49.112 -85.558 2.286 1.00 0.00 H ATOM 50 HG21 ILE A 3 49.966 -84.264 6.253 1.00 0.00 H ATOM 51 HG22 ILE A 3 51.254 -84.240 5.049 1.00 0.00 H ATOM 52 HG23 ILE A 3 50.606 -85.779 5.617 1.00 0.00 H ATOM 53 HD11 ILE A 3 50.497 -83.746 1.779 1.00 0.00 H ATOM 54 HD12 ILE A 3 51.627 -85.097 1.777 1.00 0.00 H ATOM 55 HD13 ILE A 3 51.543 -84.021 3.172 1.00 0.00 H ATOM 56 N PHE A 4 46.357 -84.295 3.399 1.00 4.55 N ATOM 57 CA PHE A 4 45.309 -84.192 2.372 1.00 4.68 C ATOM 58 C PHE A 4 45.645 -83.115 1.344 1.00 5.30 C ATOM 59 O PHE A 4 46.106 -82.039 1.695 1.00 5.58 O ATOM 60 CB PHE A 4 43.970 -83.845 3.025 1.00 4.83 C ATOM 61 CG PHE A 4 43.569 -84.934 3.993 1.00 7.97 C ATOM 62 CD1 PHE A 4 42.983 -86.112 3.513 1.00 6.69 C ATOM 63 CD2 PHE A 4 43.772 -84.765 5.368 1.00 8.34 C ATOM 64 CE1 PHE A 4 42.601 -87.119 4.407 1.00 9.10 C ATOM 65 CE2 PHE A 4 43.391 -85.774 6.262 1.00 10.61 C ATOM 66 CZ PHE A 4 42.805 -86.950 5.781 1.00 8.90 C ATOM 67 H PHE A 4 46.627 -83.490 3.877 1.00 0.00 H ATOM 68 HA PHE A 4 45.211 -85.139 1.863 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.062 -82.911 3.556 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.215 -83.743 2.266 1.00 0.00 H ATOM 71 HD1 PHE A 4 42.826 -86.243 2.453 1.00 0.00 H ATOM 72 HD2 PHE A 4 44.224 -83.857 5.739 1.00 0.00 H ATOM 73 HE1 PHE A 4 42.149 -88.027 4.036 1.00 0.00 H ATOM 74 HE2 PHE A 4 43.547 -85.644 7.322 1.00 0.00 H ATOM 75 HZ PHE A 4 42.510 -87.728 6.470 1.00 0.00 H ATOM 76 N VAL A 5 45.364 -83.405 0.069 1.00 4.44 N ATOM 77 CA VAL A 5 45.588 -82.434 -1.009 1.00 3.87 C ATOM 78 C VAL A 5 44.269 -82.204 -1.739 1.00 4.93 C ATOM 79 O VAL A 5 43.664 -83.145 -2.246 1.00 6.84 O ATOM 80 CB VAL A 5 46.635 -82.942 -2.006 1.00 2.99 C ATOM 81 CG1 VAL A 5 46.914 -81.845 -3.045 1.00 5.28 C ATOM 82 CG2 VAL A 5 47.941 -83.268 -1.273 1.00 9.13 C ATOM 83 H VAL A 5 44.968 -84.271 -0.153 1.00 0.00 H ATOM 84 HA VAL A 5 45.928 -81.496 -0.592 1.00 0.00 H ATOM 85 HB VAL A 5 46.263 -83.826 -2.504 1.00 0.00 H ATOM 86 HG11 VAL A 5 46.027 -81.672 -3.638 1.00 0.00 H ATOM 87 HG12 VAL A 5 47.721 -82.156 -3.693 1.00 0.00 H ATOM 88 HG13 VAL A 5 47.192 -80.931 -2.540 1.00 0.00 H ATOM 89 HG21 VAL A 5 47.743 -83.979 -0.484 1.00 0.00 H ATOM 90 HG22 VAL A 5 48.352 -82.364 -0.845 1.00 0.00 H ATOM 91 HG23 VAL A 5 48.650 -83.691 -1.969 1.00 0.00 H ATOM 92 N LYS A 6 43.832 -80.949 -1.812 1.00 6.04 N ATOM 93 CA LYS A 6 42.584 -80.617 -2.511 1.00 6.12 C ATOM 94 C LYS A 6 42.882 -80.074 -3.908 1.00 6.57 C ATOM 95 O LYS A 6 43.847 -79.336 -4.107 1.00 5.76 O ATOM 96 CB LYS A 6 41.772 -79.584 -1.707 1.00 7.45 C ATOM 97 CG LYS A 6 40.840 -80.307 -0.726 1.00 11.12 C ATOM 98 CD LYS A 6 40.042 -79.279 0.064 1.00 14.54 C ATOM 99 CE LYS A 6 39.100 -79.994 1.033 1.00 18.84 C ATOM 100 NZ LYS A 6 39.880 -80.950 1.868 1.00 20.55 N ATOM 101 H LYS A 6 44.362 -80.231 -1.409 1.00 0.00 H ATOM 102 HA LYS A 6 41.993 -81.514 -2.625 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.452 -78.954 -1.150 1.00 0.00 H ATOM 104 HB3 LYS A 6 41.191 -78.977 -2.388 1.00 0.00 H ATOM 105 HG2 LYS A 6 40.160 -80.937 -1.281 1.00 0.00 H ATOM 106 HG3 LYS A 6 41.419 -80.910 -0.042 1.00 0.00 H ATOM 107 HD2 LYS A 6 40.722 -78.652 0.619 1.00 0.00 H ATOM 108 HD3 LYS A 6 39.468 -78.678 -0.621 1.00 0.00 H ATOM 109 HE2 LYS A 6 38.622 -79.267 1.673 1.00 0.00 H ATOM 110 HE3 LYS A 6 38.349 -80.533 0.475 1.00 0.00 H ATOM 111 HZ1 LYS A 6 39.993 -81.846 1.354 1.00 0.00 H ATOM 112 HZ2 LYS A 6 39.373 -81.123 2.761 1.00 0.00 H ATOM 113 HZ3 LYS A 6 40.816 -80.549 2.072 1.00 0.00 H ATOM 114 N THR A 7 42.032 -80.446 -4.877 1.00 7.41 N ATOM 115 CA THR A 7 42.196 -79.992 -6.258 1.00 7.48 C ATOM 116 C THR A 7 41.223 -78.859 -6.583 1.00 8.75 C ATOM 117 O THR A 7 40.265 -78.591 -5.857 1.00 8.58 O ATOM 118 CB THR A 7 41.958 -81.141 -7.237 1.00 9.61 C ATOM 119 OG1 THR A 7 40.579 -81.473 -7.264 1.00 11.78 O ATOM 120 CG2 THR A 7 42.778 -82.370 -6.837 1.00 9.17 C ATOM 121 H THR A 7 41.280 -81.028 -4.655 1.00 0.00 H ATOM 122 HA THR A 7 43.208 -79.632 -6.383 1.00 0.00 H ATOM 123 HB THR A 7 42.277 -80.836 -8.223 1.00 0.00 H ATOM 124 HG1 THR A 7 40.404 -81.948 -8.079 1.00 0.00 H ATOM 125 HG21 THR A 7 43.829 -82.162 -6.973 1.00 0.00 H ATOM 126 HG22 THR A 7 42.494 -83.209 -7.454 1.00 0.00 H ATOM 127 HG23 THR A 7 42.589 -82.606 -5.800 1.00 0.00 H ATOM 128 N LEU A 8 41.511 -78.222 -7.689 1.00 9.84 N ATOM 129 CA LEU A 8 40.689 -77.107 -8.160 1.00 14.15 C ATOM 130 C LEU A 8 39.276 -77.569 -8.502 1.00 17.37 C ATOM 131 O LEU A 8 38.359 -76.752 -8.585 1.00 17.01 O ATOM 132 CB LEU A 8 41.310 -76.479 -9.408 1.00 16.63 C ATOM 133 CG LEU A 8 42.717 -75.973 -9.093 1.00 18.88 C ATOM 134 CD1 LEU A 8 43.361 -75.447 -10.380 1.00 19.31 C ATOM 135 CD2 LEU A 8 42.662 -74.846 -8.044 1.00 18.59 C ATOM 136 H LEU A 8 42.315 -78.497 -8.215 1.00 0.00 H ATOM 137 HA LEU A 8 40.631 -76.361 -7.385 1.00 0.00 H ATOM 138 HB2 LEU A 8 41.362 -77.218 -10.194 1.00 0.00 H ATOM 139 HB3 LEU A 8 40.698 -75.651 -9.735 1.00 0.00 H ATOM 140 HG LEU A 8 43.301 -76.794 -8.713 1.00 0.00 H ATOM 141 HD11 LEU A 8 42.848 -74.552 -10.700 1.00 0.00 H ATOM 142 HD12 LEU A 8 43.287 -76.199 -11.152 1.00 0.00 H ATOM 143 HD13 LEU A 8 44.400 -75.220 -10.196 1.00 0.00 H ATOM 144 HD21 LEU A 8 43.540 -74.221 -8.134 1.00 0.00 H ATOM 145 HD22 LEU A 8 42.636 -75.276 -7.054 1.00 0.00 H ATOM 146 HD23 LEU A 8 41.778 -74.244 -8.199 1.00 0.00 H ATOM 147 N THR A 9 39.096 -78.876 -8.725 1.00 18.33 N ATOM 148 CA THR A 9 37.774 -79.402 -9.085 1.00 19.24 C ATOM 149 C THR A 9 36.991 -79.877 -7.863 1.00 19.48 C ATOM 150 O THR A 9 35.844 -80.307 -7.984 1.00 23.14 O ATOM 151 CB THR A 9 37.887 -80.510 -10.133 1.00 18.97 C ATOM 152 OG1 THR A 9 38.531 -81.636 -9.554 1.00 20.24 O ATOM 153 CG2 THR A 9 38.703 -80.014 -11.327 1.00 19.70 C ATOM 154 H THR A 9 39.856 -79.489 -8.657 1.00 0.00 H ATOM 155 HA THR A 9 37.187 -78.591 -9.495 1.00 0.00 H ATOM 156 HB THR A 9 36.900 -80.795 -10.464 1.00 0.00 H ATOM 157 HG1 THR A 9 37.905 -82.066 -8.967 1.00 0.00 H ATOM 158 HG21 THR A 9 38.155 -79.238 -11.840 1.00 0.00 H ATOM 159 HG22 THR A 9 38.886 -80.835 -12.004 1.00 0.00 H ATOM 160 HG23 THR A 9 39.646 -79.618 -10.978 1.00 0.00 H ATOM 161 N GLY A 10 37.593 -79.754 -6.680 1.00 19.43 N ATOM 162 CA GLY A 10 36.910 -80.128 -5.439 1.00 18.74 C ATOM 163 C GLY A 10 37.210 -81.551 -4.979 1.00 17.62 C ATOM 164 O GLY A 10 36.529 -82.088 -4.105 1.00 19.74 O ATOM 165 H GLY A 10 38.494 -79.371 -6.636 1.00 0.00 H ATOM 166 HA2 GLY A 10 37.218 -79.452 -4.655 1.00 0.00 H ATOM 167 HA3 GLY A 10 35.842 -80.027 -5.583 1.00 0.00 H ATOM 168 N LYS A 11 38.239 -82.153 -5.570 1.00 13.56 N ATOM 169 CA LYS A 11 38.609 -83.519 -5.191 1.00 11.91 C ATOM 170 C LYS A 11 39.625 -83.480 -4.052 1.00 10.18 C ATOM 171 O LYS A 11 40.476 -82.598 -4.027 1.00 9.10 O ATOM 172 CB LYS A 11 39.241 -84.255 -6.374 1.00 13.43 C ATOM 173 CG LYS A 11 39.394 -85.741 -6.047 1.00 16.69 C ATOM 174 CD LYS A 11 40.026 -86.458 -7.241 1.00 17.92 C ATOM 175 CE LYS A 11 40.176 -87.945 -6.921 1.00 20.81 C ATOM 176 NZ LYS A 11 38.829 -88.538 -6.693 1.00 21.93 N ATOM 177 H LYS A 11 38.770 -81.680 -6.246 1.00 0.00 H ATOM 178 HA LYS A 11 37.716 -84.050 -4.890 1.00 0.00 H ATOM 179 HB2 LYS A 11 38.622 -84.133 -7.251 1.00 0.00 H ATOM 180 HB3 LYS A 11 40.214 -83.833 -6.576 1.00 0.00 H ATOM 181 HG2 LYS A 11 40.027 -85.855 -5.179 1.00 0.00 H ATOM 182 HG3 LYS A 11 38.423 -86.168 -5.844 1.00 0.00 H ATOM 183 HD2 LYS A 11 39.394 -86.337 -8.109 1.00 0.00 H ATOM 184 HD3 LYS A 11 40.999 -86.035 -7.442 1.00 0.00 H ATOM 185 HE2 LYS A 11 40.655 -88.446 -7.750 1.00 0.00 H ATOM 186 HE3 LYS A 11 40.778 -88.064 -6.033 1.00 0.00 H ATOM 187 HZ1 LYS A 11 38.140 -88.088 -7.328 1.00 0.00 H ATOM 188 HZ2 LYS A 11 38.545 -88.379 -5.704 1.00 0.00 H ATOM 189 HZ3 LYS A 11 38.860 -89.559 -6.886 1.00 0.00 H ATOM 190 N THR A 12 39.562 -84.444 -3.126 1.00 9.63 N ATOM 191 CA THR A 12 40.532 -84.487 -2.015 1.00 9.85 C ATOM 192 C THR A 12 41.335 -85.787 -2.102 1.00 11.66 C ATOM 193 O THR A 12 40.756 -86.871 -2.167 1.00 12.33 O ATOM 194 CB THR A 12 39.811 -84.407 -0.666 1.00 10.85 C ATOM 195 OG1 THR A 12 39.081 -83.190 -0.596 1.00 10.91 O ATOM 196 CG2 THR A 12 40.854 -84.432 0.457 1.00 9.63 C ATOM 197 H THR A 12 38.876 -85.140 -3.197 1.00 0.00 H ATOM 198 HA THR A 12 41.212 -83.645 -2.100 1.00 0.00 H ATOM 199 HB THR A 12 39.141 -85.246 -0.557 1.00 0.00 H ATOM 200 HG1 THR A 12 38.735 -83.102 0.295 1.00 0.00 H ATOM 201 HG21 THR A 12 40.374 -84.215 1.400 1.00 0.00 H ATOM 202 HG22 THR A 12 41.612 -83.687 0.262 1.00 0.00 H ATOM 203 HG23 THR A 12 41.313 -85.408 0.502 1.00 0.00 H ATOM 204 N ILE A 13 42.669 -85.680 -2.080 1.00 10.42 N ATOM 205 CA ILE A 13 43.535 -86.867 -2.134 1.00 11.84 C ATOM 206 C ILE A 13 44.252 -87.049 -0.796 1.00 10.55 C ATOM 207 O ILE A 13 44.726 -86.082 -0.206 1.00 11.92 O ATOM 208 CB ILE A 13 44.610 -86.744 -3.234 1.00 14.86 C ATOM 209 CG1 ILE A 13 44.005 -86.044 -4.455 1.00 14.87 C ATOM 210 CG2 ILE A 13 45.110 -88.136 -3.634 1.00 17.08 C ATOM 211 CD1 ILE A 13 44.995 -86.071 -5.623 1.00 16.46 C ATOM 212 H ILE A 13 43.077 -84.791 -2.022 1.00 0.00 H ATOM 213 HA ILE A 13 42.931 -87.747 -2.315 1.00 0.00 H ATOM 214 HB ILE A 13 45.444 -86.158 -2.867 1.00 0.00 H ATOM 215 HG12 ILE A 13 43.094 -86.545 -4.744 1.00 0.00 H ATOM 216 HG13 ILE A 13 43.787 -85.016 -4.203 1.00 0.00 H ATOM 217 HG21 ILE A 13 46.001 -88.040 -4.236 1.00 0.00 H ATOM 218 HG22 ILE A 13 44.345 -88.644 -4.202 1.00 0.00 H ATOM 219 HG23 ILE A 13 45.336 -88.707 -2.745 1.00 0.00 H ATOM 220 HD11 ILE A 13 45.058 -87.073 -6.020 1.00 0.00 H ATOM 221 HD12 ILE A 13 45.970 -85.759 -5.275 1.00 0.00 H ATOM 222 HD13 ILE A 13 44.657 -85.397 -6.397 1.00 0.00 H ATOM 223 N THR A 14 44.351 -88.301 -0.337 1.00 9.39 N ATOM 224 CA THR A 14 45.044 -88.600 0.920 1.00 9.63 C ATOM 225 C THR A 14 46.395 -89.227 0.597 1.00 11.20 C ATOM 226 O THR A 14 46.476 -90.137 -0.229 1.00 11.63 O ATOM 227 CB THR A 14 44.211 -89.569 1.767 1.00 10.38 C ATOM 228 OG1 THR A 14 42.944 -88.988 2.039 1.00 16.30 O ATOM 229 CG2 THR A 14 44.933 -89.849 3.085 1.00 11.66 C ATOM 230 H THR A 14 43.971 -89.039 -0.846 1.00 0.00 H ATOM 231 HA THR A 14 45.200 -87.685 1.478 1.00 0.00 H ATOM 232 HB THR A 14 44.079 -90.497 1.235 1.00 0.00 H ATOM 233 HG1 THR A 14 42.307 -89.368 1.430 1.00 0.00 H ATOM 234 HG21 THR A 14 45.335 -88.928 3.482 1.00 0.00 H ATOM 235 HG22 THR A 14 45.736 -90.547 2.909 1.00 0.00 H ATOM 236 HG23 THR A 14 44.237 -90.273 3.793 1.00 0.00 H ATOM 237 N LEU A 15 47.460 -88.734 1.234 1.00 8.29 N ATOM 238 CA LEU A 15 48.810 -89.256 0.981 1.00 9.03 C ATOM 239 C LEU A 15 49.485 -89.650 2.288 1.00 8.59 C ATOM 240 O LEU A 15 49.257 -89.025 3.322 1.00 7.79 O ATOM 241 CB LEU A 15 49.658 -88.179 0.295 1.00 11.08 C ATOM 242 CG LEU A 15 49.000 -87.738 -1.020 1.00 15.79 C ATOM 243 CD1 LEU A 15 49.735 -86.506 -1.557 1.00 15.88 C ATOM 244 CD2 LEU A 15 49.071 -88.867 -2.059 1.00 15.27 C ATOM 245 H LEU A 15 47.340 -88.006 1.879 1.00 0.00 H ATOM 246 HA LEU A 15 48.753 -90.118 0.333 1.00 0.00 H ATOM 247 HB2 LEU A 15 49.750 -87.329 0.950 1.00 0.00 H ATOM 248 HB3 LEU A 15 50.640 -88.575 0.089 1.00 0.00 H ATOM 249 HG LEU A 15 47.966 -87.481 -0.833 1.00 0.00 H ATOM 250 HD11 LEU A 15 49.321 -86.229 -2.515 1.00 0.00 H ATOM 251 HD12 LEU A 15 50.784 -86.734 -1.671 1.00 0.00 H ATOM 252 HD13 LEU A 15 49.618 -85.686 -0.864 1.00 0.00 H ATOM 253 HD21 LEU A 15 48.933 -88.457 -3.050 1.00 0.00 H ATOM 254 HD22 LEU A 15 48.293 -89.589 -1.863 1.00 0.00 H ATOM 255 HD23 LEU A 15 50.035 -89.352 -2.005 1.00 0.00 H ATOM 256 N GLU A 16 50.374 -90.644 2.224 1.00 11.04 N ATOM 257 CA GLU A 16 51.140 -91.052 3.405 1.00 11.50 C ATOM 258 C GLU A 16 52.520 -90.425 3.258 1.00 10.13 C ATOM 259 O GLU A 16 53.202 -90.646 2.257 1.00 9.83 O ATOM 260 CB GLU A 16 51.250 -92.578 3.497 1.00 17.22 C ATOM 261 CG GLU A 16 52.047 -92.962 4.746 1.00 23.33 C ATOM 262 CD GLU A 16 52.161 -94.479 4.845 1.00 26.99 C ATOM 263 OE1 GLU A 16 51.797 -95.145 3.889 1.00 28.86 O ATOM 264 OE2 GLU A 16 52.608 -94.954 5.876 1.00 28.90 O ATOM 265 H GLU A 16 50.554 -91.068 1.358 1.00 0.00 H ATOM 266 HA GLU A 16 50.661 -90.653 4.291 1.00 0.00 H ATOM 267 HB2 GLU A 16 50.263 -93.008 3.553 1.00 0.00 H ATOM 268 HB3 GLU A 16 51.756 -92.954 2.621 1.00 0.00 H ATOM 269 HG2 GLU A 16 53.037 -92.532 4.688 1.00 0.00 H ATOM 270 HG3 GLU A 16 51.543 -92.584 5.622 1.00 0.00 H ATOM 271 N VAL A 17 52.923 -89.619 4.239 1.00 8.99 N ATOM 272 CA VAL A 17 54.219 -88.941 4.178 1.00 8.85 C ATOM 273 C VAL A 17 54.912 -88.921 5.532 1.00 8.04 C ATOM 274 O VAL A 17 54.307 -89.185 6.570 1.00 8.99 O ATOM 275 CB VAL A 17 54.018 -87.496 3.722 1.00 9.78 C ATOM 276 CG1 VAL A 17 53.424 -87.466 2.313 1.00 12.05 C ATOM 277 CG2 VAL A 17 53.068 -86.797 4.697 1.00 10.54 C ATOM 278 H VAL A 17 52.343 -89.474 5.015 1.00 0.00 H ATOM 279 HA VAL A 17 54.858 -89.442 3.464 1.00 0.00 H ATOM 280 HB VAL A 17 54.971 -86.986 3.720 1.00 0.00 H ATOM 281 HG11 VAL A 17 53.528 -86.474 1.900 1.00 0.00 H ATOM 282 HG12 VAL A 17 52.378 -87.730 2.357 1.00 0.00 H ATOM 283 HG13 VAL A 17 53.948 -88.173 1.687 1.00 0.00 H ATOM 284 HG21 VAL A 17 52.163 -87.377 4.798 1.00 0.00 H ATOM 285 HG22 VAL A 17 52.826 -85.815 4.319 1.00 0.00 H ATOM 286 HG23 VAL A 17 53.545 -86.703 5.661 1.00 0.00 H ATOM 287 N GLU A 18 56.188 -88.548 5.494 1.00 7.29 N ATOM 288 CA GLU A 18 57.003 -88.414 6.700 1.00 7.08 C ATOM 289 C GLU A 18 57.445 -86.949 6.787 1.00 6.45 C ATOM 290 O GLU A 18 57.570 -86.302 5.748 1.00 5.28 O ATOM 291 CB GLU A 18 58.229 -89.328 6.615 1.00 10.28 C ATOM 292 CG GLU A 18 57.788 -90.794 6.663 1.00 12.65 C ATOM 293 CD GLU A 18 57.447 -91.191 8.095 1.00 14.15 C ATOM 294 OE1 GLU A 18 58.365 -91.493 8.841 1.00 14.33 O ATOM 295 OE2 GLU A 18 56.273 -91.188 8.426 1.00 18.17 O ATOM 296 H GLU A 18 56.588 -88.321 4.624 1.00 0.00 H ATOM 297 HA GLU A 18 56.405 -88.676 7.556 1.00 0.00 H ATOM 298 HB2 GLU A 18 58.754 -89.143 5.688 1.00 0.00 H ATOM 299 HB3 GLU A 18 58.887 -89.120 7.444 1.00 0.00 H ATOM 300 HG2 GLU A 18 56.917 -90.928 6.037 1.00 0.00 H ATOM 301 HG3 GLU A 18 58.589 -91.420 6.299 1.00 0.00 H ATOM 302 N PRO A 19 57.677 -86.380 7.952 1.00 7.24 N ATOM 303 CA PRO A 19 58.089 -84.957 8.021 1.00 7.07 C ATOM 304 C PRO A 19 59.370 -84.676 7.239 1.00 6.65 C ATOM 305 O PRO A 19 59.620 -83.540 6.830 1.00 6.37 O ATOM 306 CB PRO A 19 58.270 -84.651 9.523 1.00 7.61 C ATOM 307 CG PRO A 19 57.518 -85.750 10.218 1.00 8.16 C ATOM 308 CD PRO A 19 57.584 -86.977 9.295 1.00 7.49 C ATOM 309 HA PRO A 19 57.290 -84.336 7.638 1.00 0.00 H ATOM 310 HB2 PRO A 19 59.319 -84.680 9.795 1.00 0.00 H ATOM 311 HB3 PRO A 19 57.843 -83.690 9.774 1.00 0.00 H ATOM 312 HG2 PRO A 19 57.958 -85.980 11.179 1.00 0.00 H ATOM 313 HG3 PRO A 19 56.484 -85.463 10.346 1.00 0.00 H ATOM 314 HD2 PRO A 19 58.466 -87.574 9.487 1.00 0.00 H ATOM 315 HD3 PRO A 19 56.685 -87.559 9.383 1.00 0.00 H ATOM 316 N SER A 20 60.187 -85.712 7.048 1.00 6.80 N ATOM 317 CA SER A 20 61.451 -85.564 6.330 1.00 6.28 C ATOM 318 C SER A 20 61.270 -85.685 4.821 1.00 8.45 C ATOM 319 O SER A 20 62.234 -85.527 4.071 1.00 7.26 O ATOM 320 CB SER A 20 62.453 -86.613 6.805 1.00 8.57 C ATOM 321 OG SER A 20 61.845 -87.898 6.771 1.00 11.13 O ATOM 322 H SER A 20 59.941 -86.591 7.407 1.00 0.00 H ATOM 323 HA SER A 20 61.858 -84.586 6.546 1.00 0.00 H ATOM 324 HB2 SER A 20 63.312 -86.609 6.154 1.00 0.00 H ATOM 325 HB3 SER A 20 62.768 -86.375 7.812 1.00 0.00 H ATOM 326 HG SER A 20 61.228 -87.914 6.036 1.00 0.00 H ATOM 327 N ASP A 21 60.047 -85.937 4.359 1.00 7.50 N ATOM 328 CA ASP A 21 59.812 -86.033 2.925 1.00 7.70 C ATOM 329 C ASP A 21 59.947 -84.642 2.335 1.00 7.08 C ATOM 330 O ASP A 21 59.531 -83.638 2.928 1.00 8.11 O ATOM 331 CB ASP A 21 58.408 -86.587 2.651 1.00 11.00 C ATOM 332 CG ASP A 21 58.379 -88.099 2.862 1.00 15.32 C ATOM 333 OD1 ASP A 21 59.437 -88.705 2.841 1.00 18.03 O ATOM 334 OD2 ASP A 21 57.295 -88.629 3.042 1.00 14.36 O ATOM 335 H ASP A 21 59.286 -86.018 4.972 1.00 0.00 H ATOM 336 HA ASP A 21 60.549 -86.689 2.487 1.00 0.00 H ATOM 337 HB2 ASP A 21 57.706 -86.124 3.330 1.00 0.00 H ATOM 338 HB3 ASP A 21 58.125 -86.359 1.634 1.00 0.00 H ATOM 339 N THR A 22 60.512 -84.612 1.127 1.00 5.37 N ATOM 340 CA THR A 22 60.687 -83.370 0.399 1.00 6.01 C ATOM 341 C THR A 22 59.429 -83.053 -0.395 1.00 8.01 C ATOM 342 O THR A 22 58.653 -83.940 -0.732 1.00 8.11 O ATOM 343 CB THR A 22 61.855 -83.462 -0.577 1.00 8.92 C ATOM 344 OG1 THR A 22 61.591 -84.474 -1.537 1.00 10.22 O ATOM 345 CG2 THR A 22 63.161 -83.776 0.155 1.00 9.65 C ATOM 346 H THR A 22 60.799 -85.451 0.712 1.00 0.00 H ATOM 347 HA THR A 22 60.878 -82.576 1.087 1.00 0.00 H ATOM 348 HB THR A 22 61.957 -82.511 -1.075 1.00 0.00 H ATOM 349 HG1 THR A 22 61.151 -85.200 -1.089 1.00 0.00 H ATOM 350 HG21 THR A 22 63.419 -82.950 0.801 1.00 0.00 H ATOM 351 HG22 THR A 22 63.950 -83.928 -0.567 1.00 0.00 H ATOM 352 HG23 THR A 22 63.036 -84.671 0.746 1.00 0.00 H ATOM 353 N ILE A 23 59.257 -81.785 -0.712 1.00 8.32 N ATOM 354 CA ILE A 23 58.114 -81.350 -1.506 1.00 9.92 C ATOM 355 C ILE A 23 58.172 -82.016 -2.883 1.00 10.01 C ATOM 356 O ILE A 23 57.149 -82.450 -3.407 1.00 8.71 O ATOM 357 CB ILE A 23 58.128 -79.824 -1.612 1.00 10.78 C ATOM 358 CG1 ILE A 23 57.903 -79.190 -0.227 1.00 11.38 C ATOM 359 CG2 ILE A 23 57.060 -79.347 -2.599 1.00 10.90 C ATOM 360 CD1 ILE A 23 56.587 -79.657 0.398 1.00 12.30 C ATOM 361 H ILE A 23 59.923 -81.123 -0.415 1.00 0.00 H ATOM 362 HA ILE A 23 57.203 -81.671 -1.034 1.00 0.00 H ATOM 363 HB ILE A 23 59.091 -79.521 -1.972 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.720 -79.469 0.413 1.00 0.00 H ATOM 365 HG13 ILE A 23 57.885 -78.115 -0.319 1.00 0.00 H ATOM 366 HG21 ILE A 23 57.356 -79.608 -3.604 1.00 0.00 H ATOM 367 HG22 ILE A 23 56.952 -78.276 -2.522 1.00 0.00 H ATOM 368 HG23 ILE A 23 56.118 -79.821 -2.366 1.00 0.00 H ATOM 369 HD11 ILE A 23 56.749 -80.595 0.901 1.00 0.00 H ATOM 370 HD12 ILE A 23 55.836 -79.781 -0.367 1.00 0.00 H ATOM 371 HD13 ILE A 23 56.254 -78.924 1.115 1.00 0.00 H ATOM 372 N GLU A 24 59.374 -82.123 -3.454 1.00 9.54 N ATOM 373 CA GLU A 24 59.531 -82.781 -4.753 1.00 11.81 C ATOM 374 C GLU A 24 59.048 -84.224 -4.633 1.00 11.14 C ATOM 375 O GLU A 24 58.428 -84.756 -5.550 1.00 10.62 O ATOM 376 CB GLU A 24 60.998 -82.754 -5.194 1.00 19.24 C ATOM 377 CG GLU A 24 61.145 -83.431 -6.560 1.00 27.76 C ATOM 378 CD GLU A 24 62.600 -83.372 -7.015 1.00 32.92 C ATOM 379 OE1 GLU A 24 63.436 -82.989 -6.213 1.00 34.80 O ATOM 380 OE2 GLU A 24 62.856 -83.711 -8.158 1.00 36.51 O ATOM 381 H GLU A 24 60.164 -81.782 -2.985 1.00 0.00 H ATOM 382 HA GLU A 24 58.918 -82.264 -5.477 1.00 0.00 H ATOM 383 HB2 GLU A 24 61.334 -81.732 -5.260 1.00 0.00 H ATOM 384 HB3 GLU A 24 61.599 -83.282 -4.469 1.00 0.00 H ATOM 385 HG2 GLU A 24 60.837 -84.463 -6.487 1.00 0.00 H ATOM 386 HG3 GLU A 24 60.525 -82.921 -7.282 1.00 0.00 H ATOM 387 N ASN A 25 59.337 -84.850 -3.496 1.00 9.43 N ATOM 388 CA ASN A 25 58.911 -86.234 -3.292 1.00 10.96 C ATOM 389 C ASN A 25 57.386 -86.285 -3.228 1.00 9.68 C ATOM 390 O ASN A 25 56.766 -87.191 -3.779 1.00 9.33 O ATOM 391 CB ASN A 25 59.498 -86.805 -2.001 1.00 16.78 C ATOM 392 CG ASN A 25 61.000 -87.004 -2.160 1.00 22.31 C ATOM 393 OD1 ASN A 25 61.627 -86.358 -3.000 1.00 25.66 O ATOM 394 ND2 ASN A 25 61.616 -87.871 -1.408 1.00 24.70 N ATOM 395 H ASN A 25 59.841 -84.377 -2.792 1.00 0.00 H ATOM 396 HA ASN A 25 59.243 -86.829 -4.129 1.00 0.00 H ATOM 397 HB2 ASN A 25 59.302 -86.123 -1.190 1.00 0.00 H ATOM 398 HB3 ASN A 25 59.031 -87.758 -1.799 1.00 0.00 H ATOM 399 HD21 ASN A 25 61.112 -88.390 -0.749 1.00 0.00 H ATOM 400 HD22 ASN A 25 62.583 -88.003 -1.501 1.00 0.00 H ATOM 401 N VAL A 26 56.789 -85.296 -2.564 1.00 6.52 N ATOM 402 CA VAL A 26 55.334 -85.235 -2.454 1.00 5.53 C ATOM 403 C VAL A 26 54.715 -85.072 -3.843 1.00 4.42 C ATOM 404 O VAL A 26 53.737 -85.746 -4.169 1.00 3.40 O ATOM 405 CB VAL A 26 54.897 -84.091 -1.536 1.00 3.86 C ATOM 406 CG1 VAL A 26 53.375 -83.936 -1.589 1.00 7.25 C ATOM 407 CG2 VAL A 26 55.340 -84.380 -0.100 1.00 8.12 C ATOM 408 H VAL A 26 57.337 -84.594 -2.150 1.00 0.00 H ATOM 409 HA VAL A 26 54.962 -86.175 -2.077 1.00 0.00 H ATOM 410 HB VAL A 26 55.356 -83.172 -1.873 1.00 0.00 H ATOM 411 HG11 VAL A 26 53.050 -83.298 -0.781 1.00 0.00 H ATOM 412 HG12 VAL A 26 52.911 -84.907 -1.491 1.00 0.00 H ATOM 413 HG13 VAL A 26 53.090 -83.495 -2.533 1.00 0.00 H ATOM 414 HG21 VAL A 26 54.696 -85.132 0.331 1.00 0.00 H ATOM 415 HG22 VAL A 26 55.279 -83.475 0.484 1.00 0.00 H ATOM 416 HG23 VAL A 26 56.359 -84.738 -0.103 1.00 0.00 H ATOM 417 N LYS A 27 55.293 -84.192 -4.675 1.00 2.64 N ATOM 418 CA LYS A 27 54.785 -83.986 -6.028 1.00 4.14 C ATOM 419 C LYS A 27 54.855 -85.302 -6.798 1.00 5.58 C ATOM 420 O LYS A 27 53.959 -85.631 -7.568 1.00 4.11 O ATOM 421 CB LYS A 27 55.641 -82.974 -6.793 1.00 3.97 C ATOM 422 CG LYS A 27 55.491 -81.538 -6.245 1.00 7.45 C ATOM 423 CD LYS A 27 55.571 -80.548 -7.429 1.00 9.02 C ATOM 424 CE LYS A 27 55.927 -79.142 -6.927 1.00 12.90 C ATOM 425 NZ LYS A 27 54.840 -78.641 -6.039 1.00 15.47 N ATOM 426 H LYS A 27 56.074 -83.685 -4.383 1.00 0.00 H ATOM 427 HA LYS A 27 53.764 -83.641 -5.989 1.00 0.00 H ATOM 428 HB2 LYS A 27 56.678 -83.272 -6.734 1.00 0.00 H ATOM 429 HB3 LYS A 27 55.332 -82.999 -7.830 1.00 0.00 H ATOM 430 HG2 LYS A 27 54.539 -81.393 -5.761 1.00 0.00 H ATOM 431 HG3 LYS A 27 56.310 -81.282 -5.584 1.00 0.00 H ATOM 432 HD2 LYS A 27 56.327 -80.876 -8.128 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.619 -80.514 -7.925 1.00 0.00 H ATOM 434 HE2 LYS A 27 56.856 -79.180 -6.376 1.00 0.00 H ATOM 435 HE3 LYS A 27 56.038 -78.477 -7.770 1.00 0.00 H ATOM 436 HZ1 LYS A 27 55.186 -77.830 -5.490 1.00 0.00 H ATOM 437 HZ2 LYS A 27 54.546 -79.400 -5.391 1.00 0.00 H ATOM 438 HZ3 LYS A 27 54.029 -78.345 -6.618 1.00 0.00 H ATOM 439 N ALA A 28 55.945 -86.037 -6.589 1.00 6.61 N ATOM 440 CA ALA A 28 56.136 -87.305 -7.282 1.00 7.74 C ATOM 441 C ALA A 28 55.038 -88.289 -6.898 1.00 9.17 C ATOM 442 O ALA A 28 54.548 -89.043 -7.738 1.00 11.45 O ATOM 443 CB ALA A 28 57.516 -87.891 -6.972 1.00 7.68 C ATOM 444 H ALA A 28 56.635 -85.716 -5.972 1.00 0.00 H ATOM 445 HA ALA A 28 56.072 -87.124 -8.346 1.00 0.00 H ATOM 446 HB1 ALA A 28 58.279 -87.177 -7.242 1.00 0.00 H ATOM 447 HB2 ALA A 28 57.657 -88.800 -7.539 1.00 0.00 H ATOM 448 HB3 ALA A 28 57.585 -88.110 -5.917 1.00 0.00 H ATOM 449 N LYS A 29 54.641 -88.265 -5.635 1.00 8.96 N ATOM 450 CA LYS A 29 53.581 -89.149 -5.169 1.00 7.90 C ATOM 451 C LYS A 29 52.260 -88.775 -5.847 1.00 6.92 C ATOM 452 O LYS A 29 51.498 -89.648 -6.252 1.00 6.87 O ATOM 453 CB LYS A 29 53.430 -89.039 -3.651 1.00 10.28 C ATOM 454 CG LYS A 29 54.645 -89.666 -2.964 1.00 14.94 C ATOM 455 CD LYS A 29 54.483 -89.550 -1.443 1.00 19.69 C ATOM 456 CE LYS A 29 55.694 -90.174 -0.721 1.00 22.63 C ATOM 457 NZ LYS A 29 55.371 -91.577 -0.335 1.00 24.98 N ATOM 458 H LYS A 29 55.053 -87.630 -5.011 1.00 0.00 H ATOM 459 HA LYS A 29 53.832 -90.165 -5.432 1.00 0.00 H ATOM 460 HB2 LYS A 29 53.352 -87.999 -3.371 1.00 0.00 H ATOM 461 HB3 LYS A 29 52.536 -89.560 -3.344 1.00 0.00 H ATOM 462 HG2 LYS A 29 54.721 -90.707 -3.242 1.00 0.00 H ATOM 463 HG3 LYS A 29 55.540 -89.144 -3.268 1.00 0.00 H ATOM 464 HD2 LYS A 29 54.399 -88.505 -1.175 1.00 0.00 H ATOM 465 HD3 LYS A 29 53.584 -90.067 -1.141 1.00 0.00 H ATOM 466 HE2 LYS A 29 56.560 -90.172 -1.369 1.00 0.00 H ATOM 467 HE3 LYS A 29 55.916 -89.600 0.169 1.00 0.00 H ATOM 468 HZ1 LYS A 29 54.450 -91.602 0.147 1.00 0.00 H ATOM 469 HZ2 LYS A 29 56.108 -91.938 0.305 1.00 0.00 H ATOM 470 HZ3 LYS A 29 55.329 -92.171 -1.187 1.00 0.00 H ATOM 471 N ILE A 30 52.022 -87.464 -6.015 1.00 4.57 N ATOM 472 CA ILE A 30 50.817 -86.979 -6.696 1.00 5.58 C ATOM 473 C ILE A 30 50.844 -87.416 -8.164 1.00 7.26 C ATOM 474 O ILE A 30 49.817 -87.804 -8.711 1.00 9.46 O ATOM 475 CB ILE A 30 50.698 -85.456 -6.567 1.00 5.36 C ATOM 476 CG1 ILE A 30 50.366 -85.134 -5.099 1.00 2.94 C ATOM 477 CG2 ILE A 30 49.581 -84.947 -7.495 1.00 2.78 C ATOM 478 CD1 ILE A 30 50.199 -83.627 -4.894 1.00 2.00 C ATOM 479 H ILE A 30 52.683 -86.814 -5.695 1.00 0.00 H ATOM 480 HA ILE A 30 49.936 -87.428 -6.250 1.00 0.00 H ATOM 481 HB ILE A 30 51.638 -84.997 -6.835 1.00 0.00 H ATOM 482 HG12 ILE A 30 49.447 -85.631 -4.825 1.00 0.00 H ATOM 483 HG13 ILE A 30 51.171 -85.492 -4.474 1.00 0.00 H ATOM 484 HG21 ILE A 30 49.901 -85.029 -8.524 1.00 0.00 H ATOM 485 HG22 ILE A 30 49.358 -83.915 -7.276 1.00 0.00 H ATOM 486 HG23 ILE A 30 48.693 -85.544 -7.349 1.00 0.00 H ATOM 487 HD11 ILE A 30 49.193 -83.339 -5.171 1.00 0.00 H ATOM 488 HD12 ILE A 30 50.910 -83.095 -5.508 1.00 0.00 H ATOM 489 HD13 ILE A 30 50.367 -83.386 -3.856 1.00 0.00 H ATOM 490 N GLN A 31 52.013 -87.359 -8.797 1.00 7.06 N ATOM 491 CA GLN A 31 52.134 -87.762 -10.201 1.00 8.67 C ATOM 492 C GLN A 31 51.726 -89.222 -10.343 1.00 10.90 C ATOM 493 O GLN A 31 51.015 -89.601 -11.275 1.00 9.63 O ATOM 494 CB GLN A 31 53.596 -87.604 -10.640 1.00 9.12 C ATOM 495 CG GLN A 31 53.766 -88.056 -12.095 1.00 10.76 C ATOM 496 CD GLN A 31 55.213 -87.861 -12.533 1.00 13.78 C ATOM 497 OE1 GLN A 31 56.052 -87.437 -11.737 1.00 14.48 O ATOM 498 NE2 GLN A 31 55.558 -88.147 -13.759 1.00 14.76 N ATOM 499 H GLN A 31 52.810 -87.041 -8.324 1.00 0.00 H ATOM 500 HA GLN A 31 51.496 -87.140 -10.809 1.00 0.00 H ATOM 501 HB2 GLN A 31 53.882 -86.564 -10.561 1.00 0.00 H ATOM 502 HB3 GLN A 31 54.225 -88.200 -9.998 1.00 0.00 H ATOM 503 HG2 GLN A 31 53.509 -89.102 -12.182 1.00 0.00 H ATOM 504 HG3 GLN A 31 53.119 -87.473 -12.733 1.00 0.00 H ATOM 505 HE21 GLN A 31 54.889 -88.484 -14.390 1.00 0.00 H ATOM 506 HE22 GLN A 31 56.486 -88.022 -14.048 1.00 0.00 H ATOM 507 N ASP A 32 52.206 -90.025 -9.422 1.00 10.93 N ATOM 508 CA ASP A 32 51.912 -91.448 -9.458 1.00 14.01 C ATOM 509 C ASP A 32 50.406 -91.692 -9.363 1.00 14.04 C ATOM 510 O ASP A 32 49.871 -92.587 -10.018 1.00 13.39 O ATOM 511 CB ASP A 32 52.624 -92.150 -8.297 1.00 18.01 C ATOM 512 CG ASP A 32 52.369 -93.655 -8.343 1.00 24.33 C ATOM 513 OD1 ASP A 32 51.410 -94.059 -8.979 1.00 26.29 O ATOM 514 OD2 ASP A 32 53.141 -94.383 -7.741 1.00 25.17 O ATOM 515 H ASP A 32 52.790 -89.654 -8.722 1.00 0.00 H ATOM 516 HA ASP A 32 52.276 -91.858 -10.388 1.00 0.00 H ATOM 517 HB2 ASP A 32 53.686 -91.966 -8.369 1.00 0.00 H ATOM 518 HB3 ASP A 32 52.256 -91.755 -7.362 1.00 0.00 H ATOM 519 N LYS A 33 49.738 -90.923 -8.508 1.00 14.22 N ATOM 520 CA LYS A 33 48.301 -91.093 -8.288 1.00 14.00 C ATOM 521 C LYS A 33 47.412 -90.414 -9.345 1.00 12.37 C ATOM 522 O LYS A 33 46.358 -90.950 -9.687 1.00 12.17 O ATOM 523 CB LYS A 33 47.914 -90.522 -6.920 1.00 18.62 C ATOM 524 CG LYS A 33 48.757 -91.166 -5.788 1.00 24.00 C ATOM 525 CD LYS A 33 47.852 -91.544 -4.608 1.00 27.61 C ATOM 526 CE LYS A 33 48.708 -92.050 -3.447 1.00 27.64 C ATOM 527 NZ LYS A 33 47.830 -92.372 -2.287 1.00 30.06 N ATOM 528 H LYS A 33 50.226 -90.254 -7.985 1.00 0.00 H ATOM 529 HA LYS A 33 48.074 -92.146 -8.306 1.00 0.00 H ATOM 530 HB2 LYS A 33 48.081 -89.454 -6.962 1.00 0.00 H ATOM 531 HB3 LYS A 33 46.865 -90.706 -6.746 1.00 0.00 H ATOM 532 HG2 LYS A 33 49.253 -92.056 -6.152 1.00 0.00 H ATOM 533 HG3 LYS A 33 49.498 -90.462 -5.446 1.00 0.00 H ATOM 534 HD2 LYS A 33 47.291 -90.676 -4.293 1.00 0.00 H ATOM 535 HD3 LYS A 33 47.170 -92.322 -4.918 1.00 0.00 H ATOM 536 HE2 LYS A 33 49.242 -92.937 -3.753 1.00 0.00 H ATOM 537 HE3 LYS A 33 49.414 -91.285 -3.163 1.00 0.00 H ATOM 538 HZ1 LYS A 33 47.010 -92.921 -2.615 1.00 0.00 H ATOM 539 HZ2 LYS A 33 47.503 -91.489 -1.844 1.00 0.00 H ATOM 540 HZ3 LYS A 33 48.363 -92.933 -1.593 1.00 0.00 H ATOM 541 N GLU A 34 47.771 -89.202 -9.789 1.00 10.11 N ATOM 542 CA GLU A 34 46.905 -88.441 -10.719 1.00 10.07 C ATOM 543 C GLU A 34 47.431 -88.271 -12.154 1.00 9.32 C ATOM 544 O GLU A 34 46.667 -87.933 -13.058 1.00 11.61 O ATOM 545 CB GLU A 34 46.651 -87.066 -10.085 1.00 14.77 C ATOM 546 CG GLU A 34 45.839 -87.258 -8.796 1.00 18.75 C ATOM 547 CD GLU A 34 44.414 -87.693 -9.123 1.00 22.28 C ATOM 548 OE1 GLU A 34 43.993 -87.476 -10.247 1.00 21.95 O ATOM 549 OE2 GLU A 34 43.766 -88.239 -8.245 1.00 25.19 O ATOM 550 H GLU A 34 48.581 -88.779 -9.428 1.00 0.00 H ATOM 551 HA GLU A 34 45.950 -88.939 -10.788 1.00 0.00 H ATOM 552 HB2 GLU A 34 47.601 -86.608 -9.843 1.00 0.00 H ATOM 553 HB3 GLU A 34 46.119 -86.447 -10.789 1.00 0.00 H ATOM 554 HG2 GLU A 34 46.334 -88.042 -8.242 1.00 0.00 H ATOM 555 HG3 GLU A 34 45.822 -86.338 -8.230 1.00 0.00 H ATOM 556 N GLY A 35 48.715 -88.537 -12.367 1.00 7.22 N ATOM 557 CA GLY A 35 49.293 -88.440 -13.713 1.00 6.29 C ATOM 558 C GLY A 35 49.681 -87.007 -14.100 1.00 6.93 C ATOM 559 O GLY A 35 49.981 -86.726 -15.260 1.00 7.41 O ATOM 560 H GLY A 35 49.287 -88.825 -11.622 1.00 0.00 H ATOM 561 HA2 GLY A 35 50.174 -89.062 -13.752 1.00 0.00 H ATOM 562 HA3 GLY A 35 48.573 -88.799 -14.436 1.00 0.00 H ATOM 563 N ILE A 36 49.665 -86.114 -13.122 1.00 5.86 N ATOM 564 CA ILE A 36 50.010 -84.710 -13.367 1.00 6.07 C ATOM 565 C ILE A 36 51.535 -84.521 -13.253 1.00 6.36 C ATOM 566 O ILE A 36 52.087 -84.732 -12.172 1.00 6.18 O ATOM 567 CB ILE A 36 49.324 -83.832 -12.311 1.00 7.47 C ATOM 568 CG1 ILE A 36 47.812 -84.153 -12.237 1.00 8.52 C ATOM 569 CG2 ILE A 36 49.507 -82.353 -12.685 1.00 7.36 C ATOM 570 CD1 ILE A 36 47.271 -83.774 -10.854 1.00 9.49 C ATOM 571 H ILE A 36 49.401 -86.395 -12.216 1.00 0.00 H ATOM 572 HA ILE A 36 49.657 -84.417 -14.337 1.00 0.00 H ATOM 573 HB ILE A 36 49.782 -84.018 -11.349 1.00 0.00 H ATOM 574 HG12 ILE A 36 47.282 -83.593 -12.995 1.00 0.00 H ATOM 575 HG13 ILE A 36 47.650 -85.207 -12.399 1.00 0.00 H ATOM 576 HG21 ILE A 36 48.852 -82.110 -13.509 1.00 0.00 H ATOM 577 HG22 ILE A 36 50.530 -82.170 -12.979 1.00 0.00 H ATOM 578 HG23 ILE A 36 49.258 -81.736 -11.839 1.00 0.00 H ATOM 579 HD11 ILE A 36 47.831 -84.293 -10.091 1.00 0.00 H ATOM 580 HD12 ILE A 36 46.229 -84.052 -10.787 1.00 0.00 H ATOM 581 HD13 ILE A 36 47.368 -82.708 -10.709 1.00 0.00 H ATOM 582 N PRO A 37 52.243 -84.132 -14.303 1.00 8.65 N ATOM 583 CA PRO A 37 53.724 -83.939 -14.205 1.00 9.18 C ATOM 584 C PRO A 37 54.106 -82.886 -13.132 1.00 9.85 C ATOM 585 O PRO A 37 53.488 -81.824 -13.067 1.00 8.51 O ATOM 586 CB PRO A 37 54.154 -83.489 -15.614 1.00 11.42 C ATOM 587 CG PRO A 37 53.024 -83.873 -16.520 1.00 9.27 C ATOM 588 CD PRO A 37 51.752 -83.851 -15.667 1.00 8.33 C ATOM 589 HA PRO A 37 54.163 -84.879 -13.961 1.00 0.00 H ATOM 590 HB2 PRO A 37 54.304 -82.415 -15.637 1.00 0.00 H ATOM 591 HB3 PRO A 37 55.060 -83.997 -15.913 1.00 0.00 H ATOM 592 HG2 PRO A 37 52.943 -83.171 -17.341 1.00 0.00 H ATOM 593 HG3 PRO A 37 53.179 -84.871 -16.905 1.00 0.00 H ATOM 594 HD2 PRO A 37 51.275 -82.879 -15.701 1.00 0.00 H ATOM 595 HD3 PRO A 37 51.079 -84.626 -15.994 1.00 0.00 H ATOM 596 N PRO A 38 55.100 -83.157 -12.287 1.00 8.71 N ATOM 597 CA PRO A 38 55.531 -82.201 -11.208 1.00 9.08 C ATOM 598 C PRO A 38 55.765 -80.760 -11.691 1.00 9.28 C ATOM 599 O PRO A 38 55.576 -79.822 -10.917 1.00 6.50 O ATOM 600 CB PRO A 38 56.848 -82.796 -10.688 1.00 10.31 C ATOM 601 CG PRO A 38 56.755 -84.256 -10.967 1.00 10.81 C ATOM 602 CD PRO A 38 55.914 -84.399 -12.241 1.00 12.00 C ATOM 603 HA PRO A 38 54.781 -82.163 -10.441 1.00 0.00 H ATOM 604 HB2 PRO A 38 57.692 -82.366 -11.217 1.00 0.00 H ATOM 605 HB3 PRO A 38 56.947 -82.624 -9.629 1.00 0.00 H ATOM 606 HG2 PRO A 38 57.743 -84.675 -11.119 1.00 0.00 H ATOM 607 HG3 PRO A 38 56.258 -84.760 -10.149 1.00 0.00 H ATOM 608 HD2 PRO A 38 56.549 -84.470 -13.115 1.00 0.00 H ATOM 609 HD3 PRO A 38 55.277 -85.264 -12.156 1.00 0.00 H ATOM 610 N ASP A 39 56.197 -80.568 -12.927 1.00 11.20 N ATOM 611 CA ASP A 39 56.465 -79.212 -13.411 1.00 14.96 C ATOM 612 C ASP A 39 55.180 -78.412 -13.619 1.00 13.99 C ATOM 613 O ASP A 39 55.223 -77.188 -13.739 1.00 13.75 O ATOM 614 CB ASP A 39 57.291 -79.253 -14.701 1.00 24.16 C ATOM 615 CG ASP A 39 58.713 -79.721 -14.403 1.00 31.06 C ATOM 616 OD1 ASP A 39 59.164 -79.516 -13.288 1.00 35.55 O ATOM 617 OD2 ASP A 39 59.329 -80.282 -15.295 1.00 34.22 O ATOM 618 H ASP A 39 56.364 -81.342 -13.512 1.00 0.00 H ATOM 619 HA ASP A 39 57.051 -78.718 -12.649 1.00 0.00 H ATOM 620 HB2 ASP A 39 56.832 -79.935 -15.401 1.00 0.00 H ATOM 621 HB3 ASP A 39 57.317 -78.247 -15.094 1.00 0.00 H ATOM 622 N GLN A 40 54.038 -79.098 -13.673 1.00 11.60 N ATOM 623 CA GLN A 40 52.752 -78.419 -13.882 1.00 10.76 C ATOM 624 C GLN A 40 51.991 -78.233 -12.572 1.00 8.01 C ATOM 625 O GLN A 40 50.862 -77.743 -12.568 1.00 8.96 O ATOM 626 CB GLN A 40 51.881 -79.216 -14.855 1.00 11.14 C ATOM 627 CG GLN A 40 52.490 -79.150 -16.252 1.00 14.85 C ATOM 628 CD GLN A 40 51.593 -79.876 -17.249 1.00 16.11 C ATOM 629 OE1 GLN A 40 50.899 -80.826 -16.885 1.00 20.52 O ATOM 630 NE2 GLN A 40 51.563 -79.482 -18.492 1.00 18.16 N ATOM 631 H GLN A 40 54.054 -80.071 -13.560 1.00 0.00 H ATOM 632 HA GLN A 40 52.937 -77.441 -14.307 1.00 0.00 H ATOM 633 HB2 GLN A 40 51.828 -80.243 -14.525 1.00 0.00 H ATOM 634 HB3 GLN A 40 50.888 -78.795 -14.880 1.00 0.00 H ATOM 635 HG2 GLN A 40 52.591 -78.113 -16.531 1.00 0.00 H ATOM 636 HG3 GLN A 40 53.463 -79.615 -16.247 1.00 0.00 H ATOM 637 HE21 GLN A 40 52.115 -78.724 -18.779 1.00 0.00 H ATOM 638 HE22 GLN A 40 50.988 -79.943 -19.139 1.00 0.00 H ATOM 639 N GLN A 41 52.594 -78.661 -11.469 1.00 6.52 N ATOM 640 CA GLN A 41 51.939 -78.574 -10.158 1.00 3.87 C ATOM 641 C GLN A 41 52.535 -77.506 -9.236 1.00 4.79 C ATOM 642 O GLN A 41 53.752 -77.366 -9.117 1.00 6.34 O ATOM 643 CB GLN A 41 52.064 -79.932 -9.460 1.00 4.20 C ATOM 644 CG GLN A 41 51.118 -80.942 -10.099 1.00 3.20 C ATOM 645 CD GLN A 41 51.210 -82.268 -9.350 1.00 4.89 C ATOM 646 OE1 GLN A 41 50.841 -82.347 -8.180 1.00 5.21 O ATOM 647 NE2 GLN A 41 51.686 -83.319 -9.960 1.00 7.13 N ATOM 648 H GLN A 41 53.482 -79.070 -11.547 1.00 0.00 H ATOM 649 HA GLN A 41 50.887 -78.365 -10.292 1.00 0.00 H ATOM 650 HB2 GLN A 41 53.074 -80.287 -9.567 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.827 -79.831 -8.411 1.00 0.00 H ATOM 652 HG2 GLN A 41 50.107 -80.569 -10.052 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.407 -81.105 -11.124 1.00 0.00 H ATOM 654 HE21 GLN A 41 51.981 -83.252 -10.892 1.00 0.00 H ATOM 655 HE22 GLN A 41 51.747 -84.174 -9.486 1.00 0.00 H ATOM 656 N ARG A 42 51.636 -76.809 -8.532 1.00 5.73 N ATOM 657 CA ARG A 42 52.011 -75.798 -7.540 1.00 6.97 C ATOM 658 C ARG A 42 51.319 -76.144 -6.222 1.00 7.15 C ATOM 659 O ARG A 42 50.099 -76.285 -6.182 1.00 7.33 O ATOM 660 CB ARG A 42 51.592 -74.393 -7.975 1.00 13.23 C ATOM 661 CG ARG A 42 52.486 -73.902 -9.109 1.00 21.27 C ATOM 662 CD ARG A 42 52.043 -72.497 -9.522 1.00 26.14 C ATOM 663 NE ARG A 42 52.879 -71.995 -10.608 1.00 32.26 N ATOM 664 CZ ARG A 42 52.995 -70.691 -10.837 1.00 34.32 C ATOM 665 NH1 ARG A 42 52.235 -69.846 -10.195 1.00 35.30 N ATOM 666 NH2 ARG A 42 53.868 -70.254 -11.704 1.00 36.39 N ATOM 667 H ARG A 42 50.686 -77.011 -8.657 1.00 0.00 H ATOM 668 HA ARG A 42 53.076 -75.820 -7.392 1.00 0.00 H ATOM 669 HB2 ARG A 42 50.579 -74.423 -8.327 1.00 0.00 H ATOM 670 HB3 ARG A 42 51.666 -73.715 -7.139 1.00 0.00 H ATOM 671 HG2 ARG A 42 53.512 -73.878 -8.776 1.00 0.00 H ATOM 672 HG3 ARG A 42 52.392 -74.568 -9.953 1.00 0.00 H ATOM 673 HD2 ARG A 42 51.015 -72.530 -9.851 1.00 0.00 H ATOM 674 HD3 ARG A 42 52.122 -71.836 -8.670 1.00 0.00 H ATOM 675 HE ARG A 42 53.363 -72.630 -11.176 1.00 0.00 H ATOM 676 HH11 ARG A 42 51.565 -70.180 -9.531 1.00 0.00 H ATOM 677 HH12 ARG A 42 52.323 -68.864 -10.365 1.00 0.00 H ATOM 678 HH21 ARG A 42 54.450 -70.901 -12.196 1.00 0.00 H ATOM 679 HH22 ARG A 42 53.954 -69.273 -11.875 1.00 0.00 H ATOM 680 N LEU A 43 52.089 -76.299 -5.146 1.00 4.65 N ATOM 681 CA LEU A 43 51.524 -76.652 -3.836 1.00 3.51 C ATOM 682 C LEU A 43 51.523 -75.449 -2.903 1.00 5.56 C ATOM 683 O LEU A 43 52.533 -74.765 -2.740 1.00 4.19 O ATOM 684 CB LEU A 43 52.340 -77.803 -3.232 1.00 3.74 C ATOM 685 CG LEU A 43 52.130 -79.114 -4.004 1.00 6.32 C ATOM 686 CD1 LEU A 43 53.126 -80.151 -3.478 1.00 9.55 C ATOM 687 CD2 LEU A 43 50.698 -79.639 -3.790 1.00 6.41 C ATOM 688 H LEU A 43 53.059 -76.183 -5.235 1.00 0.00 H ATOM 689 HA LEU A 43 50.503 -76.971 -3.963 1.00 0.00 H ATOM 690 HB2 LEU A 43 53.390 -77.547 -3.240 1.00 0.00 H ATOM 691 HB3 LEU A 43 52.005 -77.923 -2.214 1.00 0.00 H ATOM 692 HG LEU A 43 52.305 -78.946 -5.058 1.00 0.00 H ATOM 693 HD11 LEU A 43 52.955 -81.097 -3.971 1.00 0.00 H ATOM 694 HD12 LEU A 43 52.992 -80.271 -2.413 1.00 0.00 H ATOM 695 HD13 LEU A 43 54.134 -79.818 -3.678 1.00 0.00 H ATOM 696 HD21 LEU A 43 50.663 -80.696 -4.014 1.00 0.00 H ATOM 697 HD22 LEU A 43 50.018 -79.119 -4.443 1.00 0.00 H ATOM 698 HD23 LEU A 43 50.400 -79.483 -2.763 1.00 0.00 H ATOM 699 N ILE A 44 50.362 -75.202 -2.296 1.00 4.58 N ATOM 700 CA ILE A 44 50.188 -74.080 -1.371 1.00 5.55 C ATOM 701 C ILE A 44 49.705 -74.578 -0.009 1.00 5.46 C ATOM 702 O ILE A 44 48.813 -75.422 0.082 1.00 6.04 O ATOM 703 CB ILE A 44 49.157 -73.077 -1.950 1.00 6.80 C ATOM 704 CG1 ILE A 44 49.811 -72.134 -3.001 1.00 10.31 C ATOM 705 CG2 ILE A 44 48.551 -72.211 -0.823 1.00 7.39 C ATOM 706 CD1 ILE A 44 49.690 -72.710 -4.413 1.00 13.90 C ATOM 707 H ILE A 44 49.596 -75.783 -2.484 1.00 0.00 H ATOM 708 HA ILE A 44 51.131 -73.575 -1.231 1.00 0.00 H ATOM 709 HB ILE A 44 48.358 -73.637 -2.417 1.00 0.00 H ATOM 710 HG12 ILE A 44 49.314 -71.175 -2.961 1.00 0.00 H ATOM 711 HG13 ILE A 44 50.851 -71.981 -2.778 1.00 0.00 H ATOM 712 HG21 ILE A 44 48.069 -71.344 -1.252 1.00 0.00 H ATOM 713 HG22 ILE A 44 49.335 -71.891 -0.153 1.00 0.00 H ATOM 714 HG23 ILE A 44 47.824 -72.792 -0.275 1.00 0.00 H ATOM 715 HD11 ILE A 44 50.296 -73.602 -4.483 1.00 0.00 H ATOM 716 HD12 ILE A 44 50.043 -71.981 -5.127 1.00 0.00 H ATOM 717 HD13 ILE A 44 48.660 -72.953 -4.622 1.00 0.00 H ATOM 718 N PHE A 45 50.281 -74.002 1.043 1.00 6.75 N ATOM 719 CA PHE A 45 49.893 -74.332 2.411 1.00 4.70 C ATOM 720 C PHE A 45 49.853 -73.054 3.233 1.00 6.34 C ATOM 721 O PHE A 45 50.819 -72.292 3.263 1.00 5.45 O ATOM 722 CB PHE A 45 50.869 -75.331 3.031 1.00 5.51 C ATOM 723 CG PHE A 45 50.470 -75.608 4.463 1.00 5.98 C ATOM 724 CD1 PHE A 45 49.404 -76.473 4.738 1.00 6.86 C ATOM 725 CD2 PHE A 45 51.169 -75.003 5.515 1.00 5.87 C ATOM 726 CE1 PHE A 45 49.036 -76.732 6.064 1.00 6.68 C ATOM 727 CE2 PHE A 45 50.801 -75.262 6.840 1.00 6.64 C ATOM 728 CZ PHE A 45 49.734 -76.126 7.115 1.00 6.84 C ATOM 729 H PHE A 45 50.962 -73.316 0.896 1.00 0.00 H ATOM 730 HA PHE A 45 48.900 -74.770 2.402 1.00 0.00 H ATOM 731 HB2 PHE A 45 50.839 -76.252 2.469 1.00 0.00 H ATOM 732 HB3 PHE A 45 51.866 -74.925 3.006 1.00 0.00 H ATOM 733 HD1 PHE A 45 48.864 -76.939 3.926 1.00 0.00 H ATOM 734 HD2 PHE A 45 51.992 -74.336 5.304 1.00 0.00 H ATOM 735 HE1 PHE A 45 48.213 -77.399 6.276 1.00 0.00 H ATOM 736 HE2 PHE A 45 51.339 -74.795 7.651 1.00 0.00 H ATOM 737 HZ PHE A 45 49.450 -76.326 8.137 1.00 0.00 H ATOM 738 N ALA A 46 48.731 -72.823 3.894 1.00 6.53 N ATOM 739 CA ALA A 46 48.562 -71.635 4.714 1.00 7.15 C ATOM 740 C ALA A 46 48.946 -70.368 3.948 1.00 9.00 C ATOM 741 O ALA A 46 49.500 -69.428 4.518 1.00 11.15 O ATOM 742 CB ALA A 46 49.380 -71.773 5.999 1.00 8.99 C ATOM 743 H ALA A 46 48.000 -73.472 3.838 1.00 0.00 H ATOM 744 HA ALA A 46 47.519 -71.563 4.986 1.00 0.00 H ATOM 745 HB1 ALA A 46 48.933 -72.526 6.632 1.00 0.00 H ATOM 746 HB2 ALA A 46 49.394 -70.827 6.520 1.00 0.00 H ATOM 747 HB3 ALA A 46 50.391 -72.064 5.754 1.00 0.00 H ATOM 748 N GLY A 47 48.586 -70.332 2.662 1.00 9.35 N ATOM 749 CA GLY A 47 48.834 -69.149 1.835 1.00 11.68 C ATOM 750 C GLY A 47 50.252 -69.048 1.264 1.00 11.14 C ATOM 751 O GLY A 47 50.554 -68.077 0.571 1.00 13.93 O ATOM 752 H GLY A 47 48.103 -71.091 2.275 1.00 0.00 H ATOM 753 HA2 GLY A 47 48.140 -69.140 1.008 1.00 0.00 H ATOM 754 HA3 GLY A 47 48.647 -68.273 2.440 1.00 0.00 H ATOM 755 N LYS A 48 51.133 -70.015 1.551 1.00 10.47 N ATOM 756 CA LYS A 48 52.516 -69.949 1.042 1.00 8.82 C ATOM 757 C LYS A 48 52.794 -71.045 0.009 1.00 7.68 C ATOM 758 O LYS A 48 52.391 -72.193 0.187 1.00 6.47 O ATOM 759 CB LYS A 48 53.505 -70.129 2.195 1.00 9.74 C ATOM 760 CG LYS A 48 53.149 -69.185 3.348 1.00 14.14 C ATOM 761 CD LYS A 48 54.147 -69.368 4.499 1.00 16.32 C ATOM 762 CE LYS A 48 54.010 -70.772 5.105 1.00 20.04 C ATOM 763 NZ LYS A 48 54.532 -70.761 6.501 1.00 23.92 N ATOM 764 H LYS A 48 50.871 -70.762 2.123 1.00 0.00 H ATOM 765 HA LYS A 48 52.695 -68.988 0.581 1.00 0.00 H ATOM 766 HB2 LYS A 48 53.450 -71.157 2.520 1.00 0.00 H ATOM 767 HB3 LYS A 48 54.511 -69.925 1.858 1.00 0.00 H ATOM 768 HG2 LYS A 48 53.190 -68.161 3.003 1.00 0.00 H ATOM 769 HG3 LYS A 48 52.152 -69.401 3.697 1.00 0.00 H ATOM 770 HD2 LYS A 48 55.152 -69.237 4.124 1.00 0.00 H ATOM 771 HD3 LYS A 48 53.950 -68.630 5.262 1.00 0.00 H ATOM 772 HE2 LYS A 48 52.971 -71.069 5.114 1.00 0.00 H ATOM 773 HE3 LYS A 48 54.580 -71.475 4.518 1.00 0.00 H ATOM 774 HZ1 LYS A 48 54.640 -69.779 6.824 1.00 0.00 H ATOM 775 HZ2 LYS A 48 55.456 -71.240 6.529 1.00 0.00 H ATOM 776 HZ3 LYS A 48 53.865 -71.257 7.125 1.00 0.00 H ATOM 777 N GLN A 49 53.519 -70.684 -1.054 1.00 8.89 N ATOM 778 CA GLN A 49 53.882 -71.653 -2.089 1.00 7.18 C ATOM 779 C GLN A 49 55.067 -72.463 -1.568 1.00 8.23 C ATOM 780 O GLN A 49 56.056 -71.897 -1.101 1.00 9.70 O ATOM 781 CB GLN A 49 54.233 -70.905 -3.378 1.00 11.67 C ATOM 782 CG GLN A 49 54.311 -71.884 -4.554 1.00 15.82 C ATOM 783 CD GLN A 49 54.413 -71.114 -5.868 1.00 20.21 C ATOM 784 OE1 GLN A 49 53.406 -70.633 -6.386 1.00 23.23 O ATOM 785 NE2 GLN A 49 55.577 -70.970 -6.441 1.00 20.67 N ATOM 786 H GLN A 49 53.839 -69.760 -1.137 1.00 0.00 H ATOM 787 HA GLN A 49 53.046 -72.318 -2.268 1.00 0.00 H ATOM 788 HB2 GLN A 49 53.461 -70.169 -3.548 1.00 0.00 H ATOM 789 HB3 GLN A 49 55.183 -70.406 -3.256 1.00 0.00 H ATOM 790 HG2 GLN A 49 55.179 -72.515 -4.438 1.00 0.00 H ATOM 791 HG3 GLN A 49 53.422 -72.497 -4.569 1.00 0.00 H ATOM 792 HE21 GLN A 49 56.378 -71.356 -6.028 1.00 0.00 H ATOM 793 HE22 GLN A 49 55.651 -70.475 -7.284 1.00 0.00 H ATOM 794 N LEU A 50 54.959 -73.786 -1.629 1.00 6.51 N ATOM 795 CA LEU A 50 56.025 -74.658 -1.137 1.00 7.41 C ATOM 796 C LEU A 50 57.079 -74.922 -2.216 1.00 8.27 C ATOM 797 O LEU A 50 56.748 -75.159 -3.378 1.00 8.34 O ATOM 798 CB LEU A 50 55.419 -75.983 -0.670 1.00 7.13 C ATOM 799 CG LEU A 50 54.255 -75.711 0.290 1.00 7.53 C ATOM 800 CD1 LEU A 50 53.602 -77.038 0.684 1.00 8.14 C ATOM 801 CD2 LEU A 50 54.768 -74.994 1.547 1.00 9.11 C ATOM 802 H LEU A 50 54.143 -74.184 -1.994 1.00 0.00 H ATOM 803 HA LEU A 50 56.506 -74.192 -0.290 1.00 0.00 H ATOM 804 HB2 LEU A 50 55.062 -76.549 -1.520 1.00 0.00 H ATOM 805 HB3 LEU A 50 56.181 -76.554 -0.168 1.00 0.00 H ATOM 806 HG LEU A 50 53.527 -75.090 -0.211 1.00 0.00 H ATOM 807 HD11 LEU A 50 54.321 -77.656 1.195 1.00 0.00 H ATOM 808 HD12 LEU A 50 53.254 -77.547 -0.202 1.00 0.00 H ATOM 809 HD13 LEU A 50 52.767 -76.846 1.338 1.00 0.00 H ATOM 810 HD21 LEU A 50 54.864 -73.938 1.344 1.00 0.00 H ATOM 811 HD22 LEU A 50 55.726 -75.394 1.823 1.00 0.00 H ATOM 812 HD23 LEU A 50 54.074 -75.139 2.360 1.00 0.00 H ATOM 813 N GLU A 51 58.360 -74.861 -1.820 1.00 9.43 N ATOM 814 CA GLU A 51 59.465 -75.080 -2.768 1.00 11.90 C ATOM 815 C GLU A 51 59.890 -76.548 -2.824 1.00 11.49 C ATOM 816 O GLU A 51 59.745 -77.291 -1.855 1.00 9.88 O ATOM 817 CB GLU A 51 60.664 -74.201 -2.406 1.00 16.56 C ATOM 818 CG GLU A 51 60.330 -72.737 -2.695 1.00 26.06 C ATOM 819 CD GLU A 51 61.519 -71.850 -2.338 1.00 29.86 C ATOM 820 OE1 GLU A 51 62.446 -72.354 -1.726 1.00 32.13 O ATOM 821 OE2 GLU A 51 61.484 -70.679 -2.682 1.00 33.44 O ATOM 822 H GLU A 51 58.565 -74.649 -0.886 1.00 0.00 H ATOM 823 HA GLU A 51 59.115 -74.808 -3.754 1.00 0.00 H ATOM 824 HB2 GLU A 51 60.899 -74.328 -1.360 1.00 0.00 H ATOM 825 HB3 GLU A 51 61.514 -74.492 -3.007 1.00 0.00 H ATOM 826 HG2 GLU A 51 60.111 -72.638 -3.749 1.00 0.00 H ATOM 827 HG3 GLU A 51 59.466 -72.429 -2.126 1.00 0.00 H ATOM 828 N ASP A 52 60.377 -76.954 -4.001 1.00 12.71 N ATOM 829 CA ASP A 52 60.780 -78.344 -4.229 1.00 16.56 C ATOM 830 C ASP A 52 62.035 -78.757 -3.442 1.00 15.83 C ATOM 831 O ASP A 52 62.278 -79.950 -3.256 1.00 17.21 O ATOM 832 CB ASP A 52 61.008 -78.567 -5.724 1.00 21.05 C ATOM 833 CG ASP A 52 59.680 -78.464 -6.461 1.00 25.12 C ATOM 834 OD1 ASP A 52 58.747 -77.938 -5.879 1.00 28.37 O ATOM 835 OD2 ASP A 52 59.615 -78.912 -7.594 1.00 25.82 O ATOM 836 H ASP A 52 60.437 -76.326 -4.743 1.00 0.00 H ATOM 837 HA ASP A 52 59.986 -78.989 -3.912 1.00 0.00 H ATOM 838 HB2 ASP A 52 61.689 -77.828 -6.111 1.00 0.00 H ATOM 839 HB3 ASP A 52 61.414 -79.548 -5.874 1.00 0.00 H ATOM 840 N GLY A 53 62.840 -77.796 -2.995 1.00 15.00 N ATOM 841 CA GLY A 53 64.071 -78.118 -2.249 1.00 11.77 C ATOM 842 C GLY A 53 63.871 -78.110 -0.725 1.00 11.10 C ATOM 843 O GLY A 53 64.829 -78.307 0.022 1.00 11.25 O ATOM 844 H GLY A 53 62.617 -76.859 -3.174 1.00 0.00 H ATOM 845 HA2 GLY A 53 64.419 -79.100 -2.543 1.00 0.00 H ATOM 846 HA3 GLY A 53 64.825 -77.390 -2.510 1.00 0.00 H ATOM 847 N ARG A 54 62.644 -77.895 -0.266 1.00 8.53 N ATOM 848 CA ARG A 54 62.364 -77.882 1.187 1.00 9.05 C ATOM 849 C ARG A 54 61.537 -79.111 1.608 1.00 8.96 C ATOM 850 O ARG A 54 60.978 -79.811 0.762 1.00 11.60 O ATOM 851 CB ARG A 54 61.584 -76.618 1.534 1.00 7.97 C ATOM 852 CG ARG A 54 62.387 -75.338 1.245 1.00 9.62 C ATOM 853 CD ARG A 54 63.729 -75.334 1.986 1.00 12.20 C ATOM 854 NE ARG A 54 64.278 -73.982 2.015 1.00 18.23 N ATOM 855 CZ ARG A 54 64.939 -73.482 0.974 1.00 22.08 C ATOM 856 NH1 ARG A 54 65.605 -74.275 0.178 1.00 25.50 N ATOM 857 NH2 ARG A 54 64.923 -72.197 0.748 1.00 23.38 N ATOM 858 H ARG A 54 61.906 -77.752 -0.902 1.00 0.00 H ATOM 859 HA ARG A 54 63.288 -77.898 1.741 1.00 0.00 H ATOM 860 HB2 ARG A 54 60.693 -76.603 0.934 1.00 0.00 H ATOM 861 HB3 ARG A 54 61.312 -76.642 2.579 1.00 0.00 H ATOM 862 HG2 ARG A 54 62.538 -75.214 0.183 1.00 0.00 H ATOM 863 HG3 ARG A 54 61.804 -74.494 1.583 1.00 0.00 H ATOM 864 HD2 ARG A 54 63.576 -75.673 2.998 1.00 0.00 H ATOM 865 HD3 ARG A 54 64.428 -75.990 1.488 1.00 0.00 H ATOM 866 HE ARG A 54 64.157 -73.431 2.816 1.00 0.00 H ATOM 867 HH11 ARG A 54 65.619 -75.259 0.350 1.00 0.00 H ATOM 868 HH12 ARG A 54 66.100 -73.896 -0.603 1.00 0.00 H ATOM 869 HH21 ARG A 54 64.414 -71.589 1.356 1.00 0.00 H ATOM 870 HH22 ARG A 54 65.422 -71.821 -0.033 1.00 0.00 H ATOM 871 N THR A 55 61.465 -79.371 2.933 1.00 9.05 N ATOM 872 CA THR A 55 60.698 -80.517 3.466 1.00 9.03 C ATOM 873 C THR A 55 59.411 -80.070 4.164 1.00 8.15 C ATOM 874 O THR A 55 59.220 -78.895 4.469 1.00 5.91 O ATOM 875 CB THR A 55 61.501 -81.306 4.505 1.00 11.15 C ATOM 876 OG1 THR A 55 61.764 -80.483 5.633 1.00 11.95 O ATOM 877 CG2 THR A 55 62.821 -81.779 3.894 1.00 11.71 C ATOM 878 H THR A 55 61.930 -78.777 3.555 1.00 0.00 H ATOM 879 HA THR A 55 60.440 -81.178 2.662 1.00 0.00 H ATOM 880 HB THR A 55 60.926 -82.169 4.806 1.00 0.00 H ATOM 881 HG1 THR A 55 62.404 -79.817 5.372 1.00 0.00 H ATOM 882 HG21 THR A 55 62.629 -82.238 2.936 1.00 0.00 H ATOM 883 HG22 THR A 55 63.282 -82.502 4.553 1.00 0.00 H ATOM 884 HG23 THR A 55 63.482 -80.935 3.764 1.00 0.00 H ATOM 885 N LEU A 56 58.545 -81.056 4.433 1.00 6.91 N ATOM 886 CA LEU A 56 57.278 -80.797 5.131 1.00 8.29 C ATOM 887 C LEU A 56 57.528 -80.200 6.516 1.00 8.05 C ATOM 888 O LEU A 56 56.822 -79.280 6.928 1.00 10.17 O ATOM 889 CB LEU A 56 56.475 -82.095 5.313 1.00 6.60 C ATOM 890 CG LEU A 56 56.100 -82.715 3.963 1.00 7.73 C ATOM 891 CD1 LEU A 56 55.464 -84.086 4.213 1.00 9.85 C ATOM 892 CD2 LEU A 56 55.093 -81.823 3.226 1.00 8.64 C ATOM 893 H LEU A 56 58.768 -81.972 4.152 1.00 0.00 H ATOM 894 HA LEU A 56 56.688 -80.096 4.573 1.00 0.00 H ATOM 895 HB2 LEU A 56 57.072 -82.802 5.868 1.00 0.00 H ATOM 896 HB3 LEU A 56 55.574 -81.879 5.868 1.00 0.00 H ATOM 897 HG LEU A 56 56.994 -82.848 3.372 1.00 0.00 H ATOM 898 HD11 LEU A 56 54.698 -83.996 4.969 1.00 0.00 H ATOM 899 HD12 LEU A 56 56.221 -84.778 4.549 1.00 0.00 H ATOM 900 HD13 LEU A 56 55.024 -84.451 3.296 1.00 0.00 H ATOM 901 HD21 LEU A 56 55.598 -80.978 2.799 1.00 0.00 H ATOM 902 HD22 LEU A 56 54.343 -81.477 3.922 1.00 0.00 H ATOM 903 HD23 LEU A 56 54.615 -82.390 2.441 1.00 0.00 H ATOM 904 N SER A 57 58.509 -80.736 7.254 1.00 8.92 N ATOM 905 CA SER A 57 58.765 -80.224 8.600 1.00 9.00 C ATOM 906 C SER A 57 59.175 -78.754 8.582 1.00 9.44 C ATOM 907 O SER A 57 58.907 -78.019 9.532 1.00 10.91 O ATOM 908 CB SER A 57 59.829 -81.048 9.327 1.00 10.32 C ATOM 909 OG SER A 57 61.047 -80.980 8.598 1.00 13.59 O ATOM 910 H SER A 57 59.031 -81.485 6.919 1.00 0.00 H ATOM 911 HA SER A 57 57.842 -80.295 9.157 1.00 0.00 H ATOM 912 HB2 SER A 57 59.978 -80.619 10.302 1.00 0.00 H ATOM 913 HB3 SER A 57 59.493 -82.075 9.392 1.00 0.00 H ATOM 914 HG SER A 57 61.593 -81.725 8.862 1.00 0.00 H ATOM 915 N ASP A 58 59.824 -78.330 7.513 1.00 9.11 N ATOM 916 CA ASP A 58 60.263 -76.942 7.410 1.00 7.91 C ATOM 917 C ASP A 58 59.063 -75.999 7.430 1.00 9.12 C ATOM 918 O ASP A 58 59.169 -74.856 7.874 1.00 8.61 O ATOM 919 CB ASP A 58 61.054 -76.739 6.116 1.00 8.41 C ATOM 920 CG ASP A 58 62.388 -77.472 6.196 1.00 11.50 C ATOM 921 OD1 ASP A 58 62.815 -77.767 7.300 1.00 10.05 O ATOM 922 OD2 ASP A 58 62.964 -77.729 5.151 1.00 11.70 O ATOM 923 H ASP A 58 60.025 -78.961 6.784 1.00 0.00 H ATOM 924 HA ASP A 58 60.903 -76.714 8.249 1.00 0.00 H ATOM 925 HB2 ASP A 58 60.485 -77.113 5.279 1.00 0.00 H ATOM 926 HB3 ASP A 58 61.236 -75.686 5.962 1.00 0.00 H ATOM 927 N TYR A 59 57.920 -76.487 6.943 1.00 7.97 N ATOM 928 CA TYR A 59 56.693 -75.684 6.903 1.00 8.45 C ATOM 929 C TYR A 59 55.758 -76.026 8.060 1.00 10.98 C ATOM 930 O TYR A 59 54.587 -75.646 8.052 1.00 12.95 O ATOM 931 CB TYR A 59 55.947 -75.915 5.590 1.00 7.94 C ATOM 932 CG TYR A 59 56.706 -75.266 4.463 1.00 6.91 C ATOM 933 CD1 TYR A 59 56.614 -73.883 4.270 1.00 4.59 C ATOM 934 CD2 TYR A 59 57.494 -76.041 3.611 1.00 6.98 C ATOM 935 CE1 TYR A 59 57.312 -73.274 3.221 1.00 5.39 C ATOM 936 CE2 TYR A 59 58.190 -75.433 2.564 1.00 6.52 C ATOM 937 CZ TYR A 59 58.100 -74.051 2.366 1.00 6.76 C ATOM 938 OH TYR A 59 58.790 -73.455 1.330 1.00 7.63 O ATOM 939 H TYR A 59 57.895 -77.410 6.614 1.00 0.00 H ATOM 940 HA TYR A 59 56.953 -74.638 6.985 1.00 0.00 H ATOM 941 HB2 TYR A 59 55.863 -76.976 5.404 1.00 0.00 H ATOM 942 HB3 TYR A 59 54.959 -75.482 5.655 1.00 0.00 H ATOM 943 HD1 TYR A 59 56.004 -73.285 4.930 1.00 0.00 H ATOM 944 HD2 TYR A 59 57.565 -77.108 3.760 1.00 0.00 H ATOM 945 HE1 TYR A 59 57.241 -72.207 3.071 1.00 0.00 H ATOM 946 HE2 TYR A 59 58.787 -76.031 1.906 1.00 0.00 H ATOM 947 HH TYR A 59 58.552 -72.525 1.311 1.00 0.00 H ATOM 948 N ASN A 60 56.276 -76.746 9.057 1.00 12.38 N ATOM 949 CA ASN A 60 55.497 -77.145 10.224 1.00 13.94 C ATOM 950 C ASN A 60 54.171 -77.792 9.834 1.00 14.16 C ATOM 951 O ASN A 60 53.151 -77.573 10.487 1.00 14.26 O ATOM 952 CB ASN A 60 55.239 -75.948 11.139 1.00 19.23 C ATOM 953 CG ASN A 60 56.564 -75.366 11.618 1.00 22.65 C ATOM 954 OD1 ASN A 60 57.426 -76.099 12.101 1.00 25.45 O ATOM 955 ND2 ASN A 60 56.779 -74.083 11.514 1.00 24.09 N ATOM 956 H ASN A 60 57.209 -77.021 9.006 1.00 0.00 H ATOM 957 HA ASN A 60 56.077 -77.871 10.773 1.00 0.00 H ATOM 958 HB2 ASN A 60 54.690 -75.193 10.596 1.00 0.00 H ATOM 959 HB3 ASN A 60 54.659 -76.268 11.993 1.00 0.00 H ATOM 960 HD21 ASN A 60 56.091 -73.500 11.130 1.00 0.00 H ATOM 961 HD22 ASN A 60 57.628 -73.703 11.820 1.00 0.00 H ATOM 962 N ILE A 61 54.196 -78.618 8.791 1.00 11.08 N ATOM 963 CA ILE A 61 52.985 -79.318 8.364 1.00 11.78 C ATOM 964 C ILE A 61 52.816 -80.531 9.273 1.00 13.74 C ATOM 965 O ILE A 61 53.717 -81.362 9.388 1.00 14.60 O ATOM 966 CB ILE A 61 53.100 -79.694 6.880 1.00 11.80 C ATOM 967 CG1 ILE A 61 53.140 -78.405 6.056 1.00 11.56 C ATOM 968 CG2 ILE A 61 51.891 -80.528 6.445 1.00 13.29 C ATOM 969 CD1 ILE A 61 53.408 -78.725 4.585 1.00 11.42 C ATOM 970 H ILE A 61 55.043 -78.786 8.326 1.00 0.00 H ATOM 971 HA ILE A 61 52.134 -78.666 8.510 1.00 0.00 H ATOM 972 HB ILE A 61 54.008 -80.256 6.721 1.00 0.00 H ATOM 973 HG12 ILE A 61 52.191 -77.896 6.144 1.00 0.00 H ATOM 974 HG13 ILE A 61 53.923 -77.765 6.432 1.00 0.00 H ATOM 975 HG21 ILE A 61 50.998 -79.932 6.535 1.00 0.00 H ATOM 976 HG22 ILE A 61 51.806 -81.404 7.069 1.00 0.00 H ATOM 977 HG23 ILE A 61 52.017 -80.833 5.416 1.00 0.00 H ATOM 978 HD11 ILE A 61 54.375 -79.198 4.489 1.00 0.00 H ATOM 979 HD12 ILE A 61 53.397 -77.810 4.010 1.00 0.00 H ATOM 980 HD13 ILE A 61 52.643 -79.391 4.216 1.00 0.00 H ATOM 981 N GLN A 62 51.672 -80.595 9.965 1.00 13.97 N ATOM 982 CA GLN A 62 51.389 -81.666 10.927 1.00 15.52 C ATOM 983 C GLN A 62 50.344 -82.649 10.400 1.00 13.94 C ATOM 984 O GLN A 62 49.710 -82.418 9.371 1.00 12.15 O ATOM 985 CB GLN A 62 50.893 -81.024 12.222 1.00 19.53 C ATOM 986 CG GLN A 62 52.055 -80.293 12.899 1.00 26.38 C ATOM 987 CD GLN A 62 51.571 -79.599 14.167 1.00 30.61 C ATOM 988 OE1 GLN A 62 51.247 -80.260 15.154 1.00 33.23 O ATOM 989 NE2 GLN A 62 51.503 -78.297 14.198 1.00 32.71 N ATOM 990 H GLN A 62 51.013 -79.880 9.849 1.00 0.00 H ATOM 991 HA GLN A 62 52.304 -82.206 11.124 1.00 0.00 H ATOM 992 HB2 GLN A 62 50.105 -80.319 11.996 1.00 0.00 H ATOM 993 HB3 GLN A 62 50.515 -81.788 12.884 1.00 0.00 H ATOM 994 HG2 GLN A 62 52.826 -81.005 13.152 1.00 0.00 H ATOM 995 HG3 GLN A 62 52.457 -79.556 12.220 1.00 0.00 H ATOM 996 HE21 GLN A 62 51.762 -77.774 13.411 1.00 0.00 H ATOM 997 HE22 GLN A 62 51.193 -77.841 15.008 1.00 0.00 H ATOM 998 N LYS A 63 50.204 -83.763 11.116 1.00 11.73 N ATOM 999 CA LYS A 63 49.257 -84.788 10.688 1.00 11.97 C ATOM 1000 C LYS A 63 47.872 -84.199 10.418 1.00 10.41 C ATOM 1001 O LYS A 63 47.407 -83.301 11.121 1.00 9.59 O ATOM 1002 CB LYS A 63 49.120 -85.921 11.708 1.00 13.73 C ATOM 1003 CG LYS A 63 48.735 -85.328 13.065 1.00 16.98 C ATOM 1004 CD LYS A 63 48.739 -86.430 14.126 1.00 20.19 C ATOM 1005 CE LYS A 63 48.357 -85.833 15.482 1.00 23.42 C ATOM 1006 NZ LYS A 63 48.139 -86.932 16.464 1.00 25.97 N ATOM 1007 H LYS A 63 50.766 -83.904 11.904 1.00 0.00 H ATOM 1008 HA LYS A 63 49.627 -85.222 9.770 1.00 0.00 H ATOM 1009 HB2 LYS A 63 48.351 -86.607 11.383 1.00 0.00 H ATOM 1010 HB3 LYS A 63 50.058 -86.446 11.808 1.00 0.00 H ATOM 1011 HG2 LYS A 63 49.447 -84.563 13.337 1.00 0.00 H ATOM 1012 HG3 LYS A 63 47.748 -84.895 13.001 1.00 0.00 H ATOM 1013 HD2 LYS A 63 48.024 -87.194 13.853 1.00 0.00 H ATOM 1014 HD3 LYS A 63 49.725 -86.865 14.190 1.00 0.00 H ATOM 1015 HE2 LYS A 63 49.154 -85.193 15.831 1.00 0.00 H ATOM 1016 HE3 LYS A 63 47.451 -85.256 15.380 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 47.617 -86.566 17.285 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 49.059 -87.306 16.776 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 47.589 -87.692 16.017 1.00 0.00 H ATOM 1020 N GLU A 64 47.241 -84.717 9.367 1.00 10.04 N ATOM 1021 CA GLU A 64 45.916 -84.274 8.932 1.00 10.94 C ATOM 1022 C GLU A 64 45.911 -82.843 8.407 1.00 9.74 C ATOM 1023 O GLU A 64 44.857 -82.210 8.344 1.00 9.42 O ATOM 1024 CB GLU A 64 44.832 -84.404 10.004 1.00 18.31 C ATOM 1025 CG GLU A 64 44.632 -85.881 10.347 1.00 24.16 C ATOM 1026 CD GLU A 64 43.402 -86.041 11.235 1.00 29.00 C ATOM 1027 OE1 GLU A 64 42.952 -85.045 11.776 1.00 31.72 O ATOM 1028 OE2 GLU A 64 42.927 -87.158 11.360 1.00 32.61 O ATOM 1029 H GLU A 64 47.690 -85.420 8.851 1.00 0.00 H ATOM 1030 HA GLU A 64 45.620 -84.864 8.079 1.00 0.00 H ATOM 1031 HB2 GLU A 64 45.135 -83.857 10.884 1.00 0.00 H ATOM 1032 HB3 GLU A 64 43.901 -83.996 9.641 1.00 0.00 H ATOM 1033 HG2 GLU A 64 44.491 -86.431 9.429 1.00 0.00 H ATOM 1034 HG3 GLU A 64 45.495 -86.256 10.879 1.00 0.00 H ATOM 1035 N SER A 65 47.058 -82.356 7.959 1.00 6.85 N ATOM 1036 CA SER A 65 47.140 -81.032 7.359 1.00 6.90 C ATOM 1037 C SER A 65 46.585 -81.121 5.945 1.00 4.72 C ATOM 1038 O SER A 65 46.707 -82.156 5.291 1.00 3.91 O ATOM 1039 CB SER A 65 48.590 -80.560 7.329 1.00 7.28 C ATOM 1040 OG SER A 65 49.008 -80.230 8.646 1.00 10.56 O ATOM 1041 H SER A 65 47.858 -82.918 8.010 1.00 0.00 H ATOM 1042 HA SER A 65 46.543 -80.325 7.918 1.00 0.00 H ATOM 1043 HB2 SER A 65 49.213 -81.355 6.953 1.00 0.00 H ATOM 1044 HB3 SER A 65 48.674 -79.701 6.676 1.00 0.00 H ATOM 1045 HG SER A 65 49.917 -79.926 8.602 1.00 0.00 H ATOM 1046 N THR A 66 45.979 -80.029 5.464 1.00 4.48 N ATOM 1047 CA THR A 66 45.416 -79.990 4.115 1.00 3.80 C ATOM 1048 C THR A 66 46.216 -79.013 3.256 1.00 4.60 C ATOM 1049 O THR A 66 46.328 -77.830 3.577 1.00 5.33 O ATOM 1050 CB THR A 66 43.954 -79.537 4.156 1.00 2.85 C ATOM 1051 OG1 THR A 66 43.200 -80.446 4.946 1.00 2.15 O ATOM 1052 CG2 THR A 66 43.386 -79.505 2.735 1.00 3.40 C ATOM 1053 H THR A 66 45.916 -79.229 6.022 1.00 0.00 H ATOM 1054 HA THR A 66 45.466 -80.976 3.664 1.00 0.00 H ATOM 1055 HB THR A 66 43.896 -78.548 4.584 1.00 0.00 H ATOM 1056 HG1 THR A 66 42.272 -80.213 4.861 1.00 0.00 H ATOM 1057 HG21 THR A 66 43.787 -78.654 2.206 1.00 0.00 H ATOM 1058 HG22 THR A 66 42.309 -79.428 2.778 1.00 0.00 H ATOM 1059 HG23 THR A 66 43.661 -80.413 2.218 1.00 0.00 H ATOM 1060 N LEU A 67 46.725 -79.515 2.135 1.00 4.17 N ATOM 1061 CA LEU A 67 47.467 -78.690 1.184 1.00 3.85 C ATOM 1062 C LEU A 67 46.563 -78.438 -0.009 1.00 3.80 C ATOM 1063 O LEU A 67 45.633 -79.201 -0.273 1.00 5.54 O ATOM 1064 CB LEU A 67 48.728 -79.401 0.688 1.00 7.18 C ATOM 1065 CG LEU A 67 49.595 -79.882 1.870 1.00 9.67 C ATOM 1066 CD1 LEU A 67 49.171 -81.280 2.336 1.00 8.12 C ATOM 1067 CD2 LEU A 67 51.067 -79.928 1.443 1.00 11.66 C ATOM 1068 H LEU A 67 46.560 -80.454 1.915 1.00 0.00 H ATOM 1069 HA LEU A 67 47.737 -77.748 1.641 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.441 -80.241 0.077 1.00 0.00 H ATOM 1071 HB3 LEU A 67 49.296 -78.708 0.084 1.00 0.00 H ATOM 1072 HG LEU A 67 49.500 -79.214 2.708 1.00 0.00 H ATOM 1073 HD11 LEU A 67 48.228 -81.216 2.856 1.00 0.00 H ATOM 1074 HD12 LEU A 67 49.920 -81.678 3.003 1.00 0.00 H ATOM 1075 HD13 LEU A 67 49.068 -81.934 1.483 1.00 0.00 H ATOM 1076 HD21 LEU A 67 51.167 -80.529 0.551 1.00 0.00 H ATOM 1077 HD22 LEU A 67 51.658 -80.359 2.237 1.00 0.00 H ATOM 1078 HD23 LEU A 67 51.413 -78.923 1.242 1.00 0.00 H ATOM 1079 N HIS A 68 46.852 -77.366 -0.742 1.00 2.94 N ATOM 1080 CA HIS A 68 46.079 -77.015 -1.927 1.00 4.17 C ATOM 1081 C HIS A 68 46.948 -77.193 -3.163 1.00 5.32 C ATOM 1082 O HIS A 68 48.104 -76.769 -3.185 1.00 7.70 O ATOM 1083 CB HIS A 68 45.620 -75.557 -1.839 1.00 5.57 C ATOM 1084 CG HIS A 68 44.598 -75.412 -0.748 1.00 9.95 C ATOM 1085 ND1 HIS A 68 44.954 -75.118 0.558 1.00 13.74 N ATOM 1086 CD2 HIS A 68 43.229 -75.518 -0.749 1.00 12.79 C ATOM 1087 CE1 HIS A 68 43.824 -75.058 1.284 1.00 14.75 C ATOM 1088 NE2 HIS A 68 42.742 -75.294 0.536 1.00 16.30 N ATOM 1089 H HIS A 68 47.609 -76.801 -0.490 1.00 0.00 H ATOM 1090 HA HIS A 68 45.214 -77.659 -2.006 1.00 0.00 H ATOM 1091 HB2 HIS A 68 46.471 -74.930 -1.615 1.00 0.00 H ATOM 1092 HB3 HIS A 68 45.194 -75.252 -2.783 1.00 0.00 H ATOM 1093 HD1 HIS A 68 45.865 -74.977 0.892 1.00 0.00 H ATOM 1094 HD2 HIS A 68 42.622 -75.742 -1.614 1.00 0.00 H ATOM 1095 HE1 HIS A 68 43.796 -74.846 2.342 1.00 0.00 H ATOM 1096 N LEU A 69 46.394 -77.828 -4.192 1.00 5.29 N ATOM 1097 CA LEU A 69 47.128 -78.067 -5.434 1.00 3.97 C ATOM 1098 C LEU A 69 46.601 -77.125 -6.508 1.00 5.07 C ATOM 1099 O LEU A 69 45.391 -77.010 -6.702 1.00 4.34 O ATOM 1100 CB LEU A 69 46.922 -79.523 -5.895 1.00 6.08 C ATOM 1101 CG LEU A 69 47.674 -79.826 -7.199 1.00 7.37 C ATOM 1102 CD1 LEU A 69 49.176 -79.940 -6.936 1.00 6.87 C ATOM 1103 CD2 LEU A 69 47.170 -81.153 -7.774 1.00 9.96 C ATOM 1104 H LEU A 69 45.473 -78.149 -4.115 1.00 0.00 H ATOM 1105 HA LEU A 69 48.180 -77.874 -5.289 1.00 0.00 H ATOM 1106 HB2 LEU A 69 47.272 -80.190 -5.122 1.00 0.00 H ATOM 1107 HB3 LEU A 69 45.866 -79.693 -6.050 1.00 0.00 H ATOM 1108 HG LEU A 69 47.496 -79.044 -7.910 1.00 0.00 H ATOM 1109 HD11 LEU A 69 49.654 -80.360 -7.802 1.00 0.00 H ATOM 1110 HD12 LEU A 69 49.347 -80.586 -6.089 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.589 -78.963 -6.738 1.00 0.00 H ATOM 1112 HD21 LEU A 69 47.636 -81.330 -8.732 1.00 0.00 H ATOM 1113 HD22 LEU A 69 46.098 -81.109 -7.898 1.00 0.00 H ATOM 1114 HD23 LEU A 69 47.422 -81.957 -7.098 1.00 0.00 H ATOM 1115 N VAL A 70 47.522 -76.463 -7.228 1.00 4.29 N ATOM 1116 CA VAL A 70 47.197 -75.542 -8.311 1.00 6.26 C ATOM 1117 C VAL A 70 47.858 -76.069 -9.578 1.00 9.22 C ATOM 1118 O VAL A 70 48.944 -76.644 -9.539 1.00 9.36 O ATOM 1119 CB VAL A 70 47.708 -74.139 -7.947 1.00 8.69 C ATOM 1120 CG1 VAL A 70 47.996 -73.297 -9.198 1.00 9.76 C ATOM 1121 CG2 VAL A 70 46.676 -73.415 -7.096 1.00 8.54 C ATOM 1122 H VAL A 70 48.464 -76.607 -7.037 1.00 0.00 H ATOM 1123 HA VAL A 70 46.135 -75.526 -8.459 1.00 0.00 H ATOM 1124 HB VAL A 70 48.593 -74.256 -7.362 1.00 0.00 H ATOM 1125 HG11 VAL A 70 48.174 -72.272 -8.907 1.00 0.00 H ATOM 1126 HG12 VAL A 70 47.147 -73.339 -9.863 1.00 0.00 H ATOM 1127 HG13 VAL A 70 48.868 -73.682 -9.705 1.00 0.00 H ATOM 1128 HG21 VAL A 70 45.831 -73.144 -7.707 1.00 0.00 H ATOM 1129 HG22 VAL A 70 47.128 -72.526 -6.682 1.00 0.00 H ATOM 1130 HG23 VAL A 70 46.357 -74.064 -6.296 1.00 0.00 H ATOM 1131 N LEU A 71 47.176 -75.877 -10.694 1.00 12.71 N ATOM 1132 CA LEU A 71 47.666 -76.340 -11.995 1.00 16.06 C ATOM 1133 C LEU A 71 48.075 -75.159 -12.865 1.00 18.09 C ATOM 1134 O LEU A 71 47.410 -74.123 -12.881 1.00 19.26 O ATOM 1135 CB LEU A 71 46.573 -77.141 -12.706 1.00 17.10 C ATOM 1136 CG LEU A 71 46.008 -78.206 -11.759 1.00 19.37 C ATOM 1137 CD1 LEU A 71 44.917 -79.000 -12.483 1.00 17.51 C ATOM 1138 CD2 LEU A 71 47.130 -79.162 -11.322 1.00 19.57 C ATOM 1139 H LEU A 71 46.316 -75.416 -10.641 1.00 0.00 H ATOM 1140 HA LEU A 71 48.527 -76.978 -11.853 1.00 0.00 H ATOM 1141 HB2 LEU A 71 45.779 -76.474 -13.011 1.00 0.00 H ATOM 1142 HB3 LEU A 71 46.991 -77.623 -13.578 1.00 0.00 H ATOM 1143 HG LEU A 71 45.584 -77.725 -10.890 1.00 0.00 H ATOM 1144 HD11 LEU A 71 44.152 -78.323 -12.832 1.00 0.00 H ATOM 1145 HD12 LEU A 71 44.481 -79.716 -11.801 1.00 0.00 H ATOM 1146 HD13 LEU A 71 45.349 -79.521 -13.325 1.00 0.00 H ATOM 1147 HD21 LEU A 71 46.699 -80.083 -10.957 1.00 0.00 H ATOM 1148 HD22 LEU A 71 47.707 -78.703 -10.535 1.00 0.00 H ATOM 1149 HD23 LEU A 71 47.773 -79.376 -12.164 1.00 0.00 H ATOM 1150 N ARG A 72 49.182 -75.328 -13.586 1.00 21.47 N ATOM 1151 CA ARG A 72 49.702 -74.282 -14.469 1.00 25.83 C ATOM 1152 C ARG A 72 49.734 -74.783 -15.911 1.00 27.74 C ATOM 1153 O ARG A 72 50.248 -75.867 -16.188 1.00 30.65 O ATOM 1154 CB ARG A 72 51.121 -73.910 -14.033 1.00 28.49 C ATOM 1155 CG ARG A 72 51.681 -72.826 -14.955 1.00 31.79 C ATOM 1156 CD ARG A 72 53.022 -72.341 -14.405 1.00 34.05 C ATOM 1157 NE ARG A 72 53.689 -71.482 -15.383 1.00 35.08 N ATOM 1158 CZ ARG A 72 55.002 -71.558 -15.598 1.00 34.67 C ATOM 1159 NH1 ARG A 72 55.550 -72.704 -15.896 1.00 34.97 N ATOM 1160 NH2 ARG A 72 55.740 -70.486 -15.507 1.00 35.02 N ATOM 1161 H ARG A 72 49.664 -76.179 -13.523 1.00 0.00 H ATOM 1162 HA ARG A 72 49.075 -73.403 -14.409 1.00 0.00 H ATOM 1163 HB2 ARG A 72 51.099 -73.542 -13.017 1.00 0.00 H ATOM 1164 HB3 ARG A 72 51.753 -74.784 -14.084 1.00 0.00 H ATOM 1165 HG2 ARG A 72 51.824 -73.233 -15.946 1.00 0.00 H ATOM 1166 HG3 ARG A 72 50.991 -71.998 -15.000 1.00 0.00 H ATOM 1167 HD2 ARG A 72 52.851 -71.781 -13.498 1.00 0.00 H ATOM 1168 HD3 ARG A 72 53.643 -73.199 -14.183 1.00 0.00 H ATOM 1169 HE ARG A 72 53.158 -70.834 -15.892 1.00 0.00 H ATOM 1170 HH11 ARG A 72 54.984 -73.526 -15.965 1.00 0.00 H ATOM 1171 HH12 ARG A 72 56.535 -72.761 -16.057 1.00 0.00 H ATOM 1172 HH21 ARG A 72 55.320 -69.608 -15.278 1.00 0.00 H ATOM 1173 HH22 ARG A 72 56.726 -70.542 -15.668 1.00 0.00 H ATOM 1174 N LEU A 73 49.183 -73.987 -16.829 0.45 28.93 N ATOM 1175 CA LEU A 73 49.150 -74.353 -18.249 0.45 30.76 C ATOM 1176 C LEU A 73 49.892 -73.312 -19.083 0.45 32.18 C ATOM 1177 O LEU A 73 49.625 -72.115 -18.979 0.45 32.31 O ATOM 1178 CB LEU A 73 47.695 -74.429 -18.725 0.45 30.53 C ATOM 1179 CG LEU A 73 46.960 -75.579 -18.018 0.45 30.16 C ATOM 1180 CD1 LEU A 73 45.457 -75.439 -18.274 0.45 29.57 C ATOM 1181 CD2 LEU A 73 47.443 -76.940 -18.556 0.45 29.11 C ATOM 1182 H LEU A 73 48.789 -73.135 -16.547 1.00 0.00 H ATOM 1183 HA LEU A 73 49.620 -75.314 -18.394 1.00 0.00 H ATOM 1184 HB2 LEU A 73 47.200 -73.497 -18.496 1.00 0.00 H ATOM 1185 HB3 LEU A 73 47.675 -74.588 -19.792 1.00 0.00 H ATOM 1186 HG LEU A 73 47.148 -75.522 -16.955 1.00 0.00 H ATOM 1187 HD11 LEU A 73 45.279 -75.350 -19.336 1.00 0.00 H ATOM 1188 HD12 LEU A 73 45.087 -74.557 -17.772 1.00 0.00 H ATOM 1189 HD13 LEU A 73 44.944 -76.311 -17.895 1.00 0.00 H ATOM 1190 HD21 LEU A 73 47.606 -76.878 -19.621 1.00 0.00 H ATOM 1191 HD22 LEU A 73 46.696 -77.695 -18.353 1.00 0.00 H ATOM 1192 HD23 LEU A 73 48.365 -77.216 -18.066 1.00 0.00 H ATOM 1193 N ARG A 74 50.816 -73.775 -19.919 0.45 33.82 N ATOM 1194 CA ARG A 74 51.580 -72.871 -20.772 0.45 35.33 C ATOM 1195 C ARG A 74 50.679 -72.283 -21.849 0.45 36.22 C ATOM 1196 O ARG A 74 50.773 -71.103 -22.184 0.45 36.70 O ATOM 1197 CB ARG A 74 52.742 -73.625 -21.430 0.45 36.91 C ATOM 1198 CG ARG A 74 53.726 -74.127 -20.361 0.45 38.62 C ATOM 1199 CD ARG A 74 54.659 -72.996 -19.906 0.45 39.75 C ATOM 1200 NE ARG A 74 55.721 -73.545 -19.056 0.45 41.13 N ATOM 1201 CZ ARG A 74 57.012 -73.395 -19.356 0.45 41.91 C ATOM 1202 NH1 ARG A 74 57.576 -74.189 -20.225 0.45 41.93 N ATOM 1203 NH2 ARG A 74 57.711 -72.457 -18.778 0.45 42.75 N ATOM 1204 H ARG A 74 50.983 -74.740 -19.967 1.00 0.00 H ATOM 1205 HA ARG A 74 51.968 -72.071 -20.175 1.00 0.00 H ATOM 1206 HB2 ARG A 74 52.352 -74.469 -21.979 1.00 0.00 H ATOM 1207 HB3 ARG A 74 53.256 -72.965 -22.111 1.00 0.00 H ATOM 1208 HG2 ARG A 74 53.173 -74.495 -19.510 1.00 0.00 H ATOM 1209 HG3 ARG A 74 54.318 -74.929 -20.775 1.00 0.00 H ATOM 1210 HD2 ARG A 74 55.094 -72.516 -20.772 1.00 0.00 H ATOM 1211 HD3 ARG A 74 54.096 -72.268 -19.343 1.00 0.00 H ATOM 1212 HE ARG A 74 55.475 -74.037 -18.245 1.00 0.00 H ATOM 1213 HH11 ARG A 74 57.040 -74.909 -20.665 1.00 0.00 H ATOM 1214 HH12 ARG A 74 58.544 -74.077 -20.450 1.00 0.00 H ATOM 1215 HH21 ARG A 74 57.279 -71.852 -18.110 1.00 0.00 H ATOM 1216 HH22 ARG A 74 58.678 -72.344 -19.003 1.00 0.00 H ATOM 1217 N GLY A 75 49.806 -73.126 -22.381 0.25 36.31 N ATOM 1218 CA GLY A 75 48.874 -72.708 -23.425 0.25 36.07 C ATOM 1219 C GLY A 75 47.576 -72.191 -22.816 0.25 36.16 C ATOM 1220 O GLY A 75 47.420 -72.165 -21.595 0.25 36.26 O ATOM 1221 H GLY A 75 49.788 -74.050 -22.062 1.00 0.00 H ATOM 1222 HA2 GLY A 75 49.325 -71.925 -24.020 1.00 0.00 H ATOM 1223 HA3 GLY A 75 48.652 -73.552 -24.060 1.00 0.00 H ATOM 1224 N GLY A 76 46.647 -71.781 -23.672 0.25 36.05 N ATOM 1225 CA GLY A 76 45.367 -71.266 -23.201 0.25 36.19 C ATOM 1226 C GLY A 76 44.610 -70.574 -24.328 0.25 36.20 C ATOM 1227 O GLY A 76 44.420 -69.372 -24.237 1.00 0.00 O ATOM 1228 OXT GLY A 76 44.230 -71.255 -25.266 1.00 0.00 O ATOM 1229 H GLY A 76 46.825 -71.824 -24.635 1.00 0.00 H ATOM 1230 HA2 GLY A 76 44.773 -72.086 -22.824 1.00 0.00 H ATOM 1231 HA3 GLY A 76 45.541 -70.558 -22.406 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MODEL 2 ATOM 1 N MET A 1 54.015 -88.009 9.498 1.00 9.67 N ATOM 2 CA MET A 1 52.647 -87.443 9.674 1.00 10.38 C ATOM 3 C MET A 1 51.877 -87.557 8.364 1.00 9.62 C ATOM 4 O MET A 1 52.467 -87.554 7.283 1.00 9.62 O ATOM 5 CB MET A 1 52.755 -85.973 10.093 1.00 13.77 C ATOM 6 CG MET A 1 53.573 -85.198 9.060 1.00 16.29 C ATOM 7 SD MET A 1 53.941 -83.545 9.709 1.00 17.17 S ATOM 8 CE MET A 1 53.585 -82.596 8.207 1.00 16.11 C ATOM 9 H1 MET A 1 54.679 -87.516 10.127 1.00 0.00 H ATOM 10 H2 MET A 1 54.316 -87.887 8.509 1.00 0.00 H ATOM 11 H3 MET A 1 54.004 -89.021 9.735 1.00 0.00 H ATOM 12 HA MET A 1 52.131 -87.997 10.444 1.00 0.00 H ATOM 13 HB2 MET A 1 51.765 -85.547 10.160 1.00 0.00 H ATOM 14 HB3 MET A 1 53.240 -85.907 11.053 1.00 0.00 H ATOM 15 HG2 MET A 1 54.497 -85.722 8.868 1.00 0.00 H ATOM 16 HG3 MET A 1 53.010 -85.113 8.143 1.00 0.00 H ATOM 17 HE1 MET A 1 53.656 -81.540 8.426 1.00 0.00 H ATOM 18 HE2 MET A 1 52.590 -82.823 7.863 1.00 0.00 H ATOM 19 HE3 MET A 1 54.299 -82.859 7.439 1.00 0.00 H ATOM 20 N GLN A 2 50.554 -87.663 8.468 1.00 9.27 N ATOM 21 CA GLN A 2 49.701 -87.785 7.286 1.00 9.07 C ATOM 22 C GLN A 2 49.120 -86.428 6.916 1.00 8.72 C ATOM 23 O GLN A 2 48.714 -85.648 7.779 1.00 8.22 O ATOM 24 CB GLN A 2 48.549 -88.752 7.572 1.00 14.46 C ATOM 25 CG GLN A 2 49.085 -90.178 7.687 1.00 17.01 C ATOM 26 CD GLN A 2 47.986 -91.107 8.193 1.00 20.10 C ATOM 27 OE1 GLN A 2 47.214 -90.733 9.075 1.00 21.89 O ATOM 28 NE2 GLN A 2 47.871 -92.304 7.685 1.00 19.49 N ATOM 29 H GLN A 2 50.150 -87.671 9.360 1.00 0.00 H ATOM 30 HA GLN A 2 50.284 -88.173 6.462 1.00 0.00 H ATOM 31 HB2 GLN A 2 48.067 -88.472 8.498 1.00 0.00 H ATOM 32 HB3 GLN A 2 47.832 -88.704 6.766 1.00 0.00 H ATOM 33 HG2 GLN A 2 49.420 -90.514 6.717 1.00 0.00 H ATOM 34 HG3 GLN A 2 49.913 -90.195 8.380 1.00 0.00 H ATOM 35 HE21 GLN A 2 48.489 -92.600 6.985 1.00 0.00 H ATOM 36 HE22 GLN A 2 47.167 -92.906 8.004 1.00 0.00 H ATOM 37 N ILE A 3 49.052 -86.178 5.606 1.00 5.87 N ATOM 38 CA ILE A 3 48.485 -84.943 5.074 1.00 5.07 C ATOM 39 C ILE A 3 47.471 -85.294 3.986 1.00 4.01 C ATOM 40 O ILE A 3 47.427 -86.433 3.515 1.00 4.61 O ATOM 41 CB ILE A 3 49.584 -84.012 4.538 1.00 6.55 C ATOM 42 CG1 ILE A 3 50.299 -84.621 3.322 1.00 4.72 C ATOM 43 CG2 ILE A 3 50.615 -83.761 5.643 1.00 5.58 C ATOM 44 CD1 ILE A 3 51.114 -83.525 2.631 1.00 10.83 C ATOM 45 H ILE A 3 49.364 -86.855 4.974 1.00 0.00 H ATOM 46 HA ILE A 3 47.957 -84.421 5.862 1.00 0.00 H ATOM 47 HB ILE A 3 49.133 -83.069 4.260 1.00 0.00 H ATOM 48 HG12 ILE A 3 50.959 -85.411 3.650 1.00 0.00 H ATOM 49 HG13 ILE A 3 49.580 -85.018 2.625 1.00 0.00 H ATOM 50 HG21 ILE A 3 51.165 -84.671 5.836 1.00 0.00 H ATOM 51 HG22 ILE A 3 50.109 -83.451 6.545 1.00 0.00 H ATOM 52 HG23 ILE A 3 51.299 -82.987 5.329 1.00 0.00 H ATOM 53 HD11 ILE A 3 50.461 -82.704 2.367 1.00 0.00 H ATOM 54 HD12 ILE A 3 51.571 -83.924 1.737 1.00 0.00 H ATOM 55 HD13 ILE A 3 51.883 -83.170 3.302 1.00 0.00 H ATOM 56 N PHE A 4 46.663 -84.308 3.583 1.00 4.55 N ATOM 57 CA PHE A 4 45.653 -84.530 2.538 1.00 4.68 C ATOM 58 C PHE A 4 45.824 -83.538 1.393 1.00 5.30 C ATOM 59 O PHE A 4 46.053 -82.362 1.621 1.00 5.58 O ATOM 60 CB PHE A 4 44.254 -84.361 3.133 1.00 4.83 C ATOM 61 CG PHE A 4 44.022 -85.409 4.196 1.00 7.97 C ATOM 62 CD1 PHE A 4 43.475 -86.650 3.845 1.00 8.34 C ATOM 63 CD2 PHE A 4 44.350 -85.142 5.531 1.00 6.69 C ATOM 64 CE1 PHE A 4 43.258 -87.623 4.828 1.00 10.61 C ATOM 65 CE2 PHE A 4 44.132 -86.117 6.514 1.00 9.10 C ATOM 66 CZ PHE A 4 43.586 -87.356 6.162 1.00 8.90 C ATOM 67 H PHE A 4 46.763 -83.414 3.959 1.00 0.00 H ATOM 68 HA PHE A 4 45.746 -85.533 2.150 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.164 -83.379 3.570 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.516 -84.469 2.359 1.00 0.00 H ATOM 71 HD1 PHE A 4 43.222 -86.856 2.816 1.00 0.00 H ATOM 72 HD2 PHE A 4 44.772 -84.186 5.803 1.00 0.00 H ATOM 73 HE1 PHE A 4 42.837 -88.579 4.557 1.00 0.00 H ATOM 74 HE2 PHE A 4 44.384 -85.913 7.543 1.00 0.00 H ATOM 75 HZ PHE A 4 43.419 -88.107 6.920 1.00 0.00 H ATOM 76 N VAL A 5 45.666 -84.019 0.155 1.00 4.44 N ATOM 77 CA VAL A 5 45.755 -83.146 -1.025 1.00 3.87 C ATOM 78 C VAL A 5 44.437 -83.228 -1.792 1.00 4.93 C ATOM 79 O VAL A 5 44.017 -84.311 -2.190 1.00 6.84 O ATOM 80 CB VAL A 5 46.906 -83.566 -1.946 1.00 2.99 C ATOM 81 CG1 VAL A 5 46.997 -82.574 -3.114 1.00 5.28 C ATOM 82 CG2 VAL A 5 48.228 -83.535 -1.168 1.00 9.13 C ATOM 83 H VAL A 5 45.453 -84.965 0.028 1.00 0.00 H ATOM 84 HA VAL A 5 45.919 -82.125 -0.710 1.00 0.00 H ATOM 85 HB VAL A 5 46.725 -84.561 -2.326 1.00 0.00 H ATOM 86 HG11 VAL A 5 46.110 -82.654 -3.727 1.00 0.00 H ATOM 87 HG12 VAL A 5 47.867 -82.799 -3.714 1.00 0.00 H ATOM 88 HG13 VAL A 5 47.077 -81.568 -2.729 1.00 0.00 H ATOM 89 HG21 VAL A 5 48.544 -82.508 -1.028 1.00 0.00 H ATOM 90 HG22 VAL A 5 48.985 -84.071 -1.720 1.00 0.00 H ATOM 91 HG23 VAL A 5 48.089 -84.000 -0.203 1.00 0.00 H ATOM 92 N LYS A 6 43.794 -82.081 -2.022 1.00 6.04 N ATOM 93 CA LYS A 6 42.531 -82.054 -2.773 1.00 6.12 C ATOM 94 C LYS A 6 42.775 -81.611 -4.214 1.00 6.57 C ATOM 95 O LYS A 6 43.592 -80.727 -4.476 1.00 5.76 O ATOM 96 CB LYS A 6 41.508 -81.108 -2.107 1.00 7.45 C ATOM 97 CG LYS A 6 40.671 -81.882 -1.076 1.00 11.12 C ATOM 98 CD LYS A 6 39.611 -80.960 -0.485 1.00 14.54 C ATOM 99 CE LYS A 6 38.688 -81.762 0.435 1.00 18.84 C ATOM 100 NZ LYS A 6 37.743 -80.838 1.122 1.00 20.55 N ATOM 101 H LYS A 6 44.181 -81.240 -1.703 1.00 0.00 H ATOM 102 HA LYS A 6 42.118 -83.051 -2.794 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.038 -80.311 -1.604 1.00 0.00 H ATOM 104 HB3 LYS A 6 40.859 -80.689 -2.864 1.00 0.00 H ATOM 105 HG2 LYS A 6 40.185 -82.716 -1.561 1.00 0.00 H ATOM 106 HG3 LYS A 6 41.310 -82.244 -0.285 1.00 0.00 H ATOM 107 HD2 LYS A 6 40.093 -80.177 0.079 1.00 0.00 H ATOM 108 HD3 LYS A 6 39.031 -80.528 -1.284 1.00 0.00 H ATOM 109 HE2 LYS A 6 38.130 -82.477 -0.152 1.00 0.00 H ATOM 110 HE3 LYS A 6 39.280 -82.286 1.171 1.00 0.00 H ATOM 111 HZ1 LYS A 6 37.890 -80.890 2.149 1.00 0.00 H ATOM 112 HZ2 LYS A 6 36.764 -81.113 0.897 1.00 0.00 H ATOM 113 HZ3 LYS A 6 37.912 -79.865 0.798 1.00 0.00 H ATOM 114 N THR A 7 42.041 -82.232 -5.148 1.00 7.41 N ATOM 115 CA THR A 7 42.165 -81.894 -6.566 1.00 7.48 C ATOM 116 C THR A 7 40.981 -81.044 -7.035 1.00 8.75 C ATOM 117 O THR A 7 39.936 -80.977 -6.388 1.00 8.58 O ATOM 118 CB THR A 7 42.228 -83.160 -7.419 1.00 9.61 C ATOM 119 OG1 THR A 7 40.954 -83.785 -7.448 1.00 11.78 O ATOM 120 CG2 THR A 7 43.267 -84.131 -6.857 1.00 9.17 C ATOM 121 H THR A 7 41.403 -82.919 -4.875 1.00 0.00 H ATOM 122 HA THR A 7 43.085 -81.337 -6.705 1.00 0.00 H ATOM 123 HB THR A 7 42.528 -82.896 -8.423 1.00 0.00 H ATOM 124 HG1 THR A 7 40.730 -84.044 -6.552 1.00 0.00 H ATOM 125 HG21 THR A 7 42.868 -84.616 -5.978 1.00 0.00 H ATOM 126 HG22 THR A 7 44.161 -83.586 -6.593 1.00 0.00 H ATOM 127 HG23 THR A 7 43.505 -84.875 -7.602 1.00 0.00 H ATOM 128 N LEU A 8 41.184 -80.410 -8.160 1.00 9.84 N ATOM 129 CA LEU A 8 40.148 -79.552 -8.740 1.00 14.15 C ATOM 130 C LEU A 8 38.904 -80.348 -9.125 1.00 17.37 C ATOM 131 O LEU A 8 37.853 -79.762 -9.383 1.00 17.01 O ATOM 132 CB LEU A 8 40.675 -78.825 -9.975 1.00 16.63 C ATOM 133 CG LEU A 8 41.834 -77.912 -9.578 1.00 18.88 C ATOM 134 CD1 LEU A 8 42.484 -77.349 -10.846 1.00 19.31 C ATOM 135 CD2 LEU A 8 41.337 -76.754 -8.687 1.00 18.59 C ATOM 136 H LEU A 8 42.072 -80.504 -8.612 1.00 0.00 H ATOM 137 HA LEU A 8 39.863 -78.817 -8.006 1.00 0.00 H ATOM 138 HB2 LEU A 8 41.021 -79.551 -10.698 1.00 0.00 H ATOM 139 HB3 LEU A 8 39.884 -78.234 -10.411 1.00 0.00 H ATOM 140 HG LEU A 8 42.558 -78.496 -9.039 1.00 0.00 H ATOM 141 HD11 LEU A 8 42.844 -78.163 -11.457 1.00 0.00 H ATOM 142 HD12 LEU A 8 43.311 -76.710 -10.573 1.00 0.00 H ATOM 143 HD13 LEU A 8 41.756 -76.776 -11.401 1.00 0.00 H ATOM 144 HD21 LEU A 8 41.324 -77.073 -7.656 1.00 0.00 H ATOM 145 HD22 LEU A 8 40.341 -76.461 -8.984 1.00 0.00 H ATOM 146 HD23 LEU A 8 42.001 -75.906 -8.786 1.00 0.00 H ATOM 147 N THR A 9 39.013 -81.679 -9.177 1.00 18.33 N ATOM 148 CA THR A 9 37.863 -82.512 -9.550 1.00 19.24 C ATOM 149 C THR A 9 37.123 -83.031 -8.319 1.00 19.48 C ATOM 150 O THR A 9 36.126 -83.743 -8.438 1.00 23.14 O ATOM 151 CB THR A 9 38.286 -83.666 -10.463 1.00 18.97 C ATOM 152 OG1 THR A 9 39.127 -84.550 -9.736 1.00 20.24 O ATOM 153 CG2 THR A 9 39.047 -83.123 -11.673 1.00 19.70 C ATOM 154 H THR A 9 39.869 -82.104 -8.964 1.00 0.00 H ATOM 155 HA THR A 9 37.144 -81.893 -10.069 1.00 0.00 H ATOM 156 HB THR A 9 37.410 -84.201 -10.796 1.00 0.00 H ATOM 157 HG1 THR A 9 38.806 -85.444 -9.872 1.00 0.00 H ATOM 158 HG21 THR A 9 39.959 -82.649 -11.341 1.00 0.00 H ATOM 159 HG22 THR A 9 38.433 -82.402 -12.192 1.00 0.00 H ATOM 160 HG23 THR A 9 39.287 -83.938 -12.340 1.00 0.00 H ATOM 161 N GLY A 10 37.583 -82.623 -7.137 1.00 19.43 N ATOM 162 CA GLY A 10 36.920 -83.004 -5.889 1.00 18.74 C ATOM 163 C GLY A 10 37.482 -84.270 -5.252 1.00 17.62 C ATOM 164 O GLY A 10 36.873 -84.847 -4.351 1.00 19.74 O ATOM 165 H GLY A 10 38.357 -82.022 -7.104 1.00 0.00 H ATOM 166 HA2 GLY A 10 37.028 -82.194 -5.183 1.00 0.00 H ATOM 167 HA3 GLY A 10 35.865 -83.150 -6.082 1.00 0.00 H ATOM 168 N LYS A 11 38.648 -84.698 -5.729 1.00 13.56 N ATOM 169 CA LYS A 11 39.270 -85.906 -5.184 1.00 11.91 C ATOM 170 C LYS A 11 40.206 -85.550 -4.034 1.00 10.18 C ATOM 171 O LYS A 11 40.912 -84.550 -4.112 1.00 9.10 O ATOM 172 CB LYS A 11 40.091 -86.627 -6.255 1.00 13.43 C ATOM 173 CG LYS A 11 40.523 -88.001 -5.743 1.00 16.69 C ATOM 174 CD LYS A 11 41.342 -88.709 -6.824 1.00 17.92 C ATOM 175 CE LYS A 11 41.779 -90.084 -6.316 1.00 20.81 C ATOM 176 NZ LYS A 11 42.547 -90.786 -7.383 1.00 21.93 N ATOM 177 H LYS A 11 39.106 -84.198 -6.439 1.00 0.00 H ATOM 178 HA LYS A 11 38.488 -86.574 -4.844 1.00 0.00 H ATOM 179 HB2 LYS A 11 39.499 -86.737 -7.152 1.00 0.00 H ATOM 180 HB3 LYS A 11 40.968 -86.041 -6.487 1.00 0.00 H ATOM 181 HG2 LYS A 11 41.124 -87.881 -4.853 1.00 0.00 H ATOM 182 HG3 LYS A 11 39.648 -88.591 -5.512 1.00 0.00 H ATOM 183 HD2 LYS A 11 40.737 -88.827 -7.712 1.00 0.00 H ATOM 184 HD3 LYS A 11 42.214 -88.118 -7.059 1.00 0.00 H ATOM 185 HE2 LYS A 11 42.404 -89.963 -5.444 1.00 0.00 H ATOM 186 HE3 LYS A 11 40.907 -90.665 -6.056 1.00 0.00 H ATOM 187 HZ1 LYS A 11 43.459 -90.308 -7.527 1.00 0.00 H ATOM 188 HZ2 LYS A 11 42.003 -90.769 -8.270 1.00 0.00 H ATOM 189 HZ3 LYS A 11 42.717 -91.771 -7.098 1.00 0.00 H ATOM 190 N THR A 12 40.246 -86.382 -2.986 1.00 9.63 N ATOM 191 CA THR A 12 41.159 -86.126 -1.857 1.00 9.85 C ATOM 192 C THR A 12 42.161 -87.275 -1.768 1.00 11.66 C ATOM 193 O THR A 12 41.767 -88.439 -1.710 1.00 12.33 O ATOM 194 CB THR A 12 40.384 -86.005 -0.540 1.00 10.85 C ATOM 195 OG1 THR A 12 39.461 -84.929 -0.638 1.00 10.91 O ATOM 196 CG2 THR A 12 41.371 -85.713 0.596 1.00 9.63 C ATOM 197 H THR A 12 39.683 -87.184 -2.980 1.00 0.00 H ATOM 198 HA THR A 12 41.697 -85.203 -2.037 1.00 0.00 H ATOM 199 HB THR A 12 39.859 -86.925 -0.337 1.00 0.00 H ATOM 200 HG1 THR A 12 39.550 -84.540 -1.512 1.00 0.00 H ATOM 201 HG21 THR A 12 41.880 -86.624 0.875 1.00 0.00 H ATOM 202 HG22 THR A 12 40.832 -85.328 1.449 1.00 0.00 H ATOM 203 HG23 THR A 12 42.096 -84.980 0.271 1.00 0.00 H ATOM 204 N ILE A 13 43.457 -86.949 -1.738 1.00 10.42 N ATOM 205 CA ILE A 13 44.502 -87.976 -1.632 1.00 11.84 C ATOM 206 C ILE A 13 45.194 -87.878 -0.277 1.00 10.55 C ATOM 207 O ILE A 13 45.495 -86.785 0.196 1.00 11.92 O ATOM 208 CB ILE A 13 45.575 -87.810 -2.721 1.00 14.86 C ATOM 209 CG1 ILE A 13 44.895 -87.501 -4.055 1.00 14.87 C ATOM 210 CG2 ILE A 13 46.390 -89.101 -2.845 1.00 17.08 C ATOM 211 CD1 ILE A 13 45.926 -87.504 -5.185 1.00 16.46 C ATOM 212 H ILE A 13 43.716 -86.005 -1.784 1.00 0.00 H ATOM 213 HA ILE A 13 44.057 -88.959 -1.714 1.00 0.00 H ATOM 214 HB ILE A 13 46.236 -86.994 -2.459 1.00 0.00 H ATOM 215 HG12 ILE A 13 44.139 -88.244 -4.256 1.00 0.00 H ATOM 216 HG13 ILE A 13 44.436 -86.525 -4.002 1.00 0.00 H ATOM 217 HG21 ILE A 13 45.807 -89.847 -3.364 1.00 0.00 H ATOM 218 HG22 ILE A 13 46.642 -89.463 -1.860 1.00 0.00 H ATOM 219 HG23 ILE A 13 47.296 -88.903 -3.399 1.00 0.00 H ATOM 220 HD11 ILE A 13 46.196 -88.523 -5.425 1.00 0.00 H ATOM 221 HD12 ILE A 13 46.806 -86.963 -4.870 1.00 0.00 H ATOM 222 HD13 ILE A 13 45.503 -87.028 -6.057 1.00 0.00 H ATOM 223 N THR A 14 45.468 -89.035 0.333 1.00 9.39 N ATOM 224 CA THR A 14 46.154 -89.071 1.624 1.00 9.63 C ATOM 225 C THR A 14 47.609 -89.466 1.400 1.00 11.20 C ATOM 226 O THR A 14 47.889 -90.434 0.694 1.00 11.63 O ATOM 227 CB THR A 14 45.483 -90.085 2.553 1.00 10.38 C ATOM 228 OG1 THR A 14 44.127 -89.712 2.757 1.00 16.30 O ATOM 229 CG2 THR A 14 46.215 -90.115 3.895 1.00 11.66 C ATOM 230 H THR A 14 45.222 -89.878 -0.085 1.00 0.00 H ATOM 231 HA THR A 14 46.118 -88.091 2.083 1.00 0.00 H ATOM 232 HB THR A 14 45.522 -91.066 2.104 1.00 0.00 H ATOM 233 HG1 THR A 14 44.116 -88.824 3.122 1.00 0.00 H ATOM 234 HG21 THR A 14 45.635 -90.679 4.609 1.00 0.00 H ATOM 235 HG22 THR A 14 46.348 -89.106 4.255 1.00 0.00 H ATOM 236 HG23 THR A 14 47.181 -90.582 3.767 1.00 0.00 H ATOM 237 N LEU A 15 48.536 -88.710 1.990 1.00 8.29 N ATOM 238 CA LEU A 15 49.967 -88.994 1.830 1.00 9.03 C ATOM 239 C LEU A 15 50.654 -89.100 3.182 1.00 8.59 C ATOM 240 O LEU A 15 50.286 -88.408 4.129 1.00 7.79 O ATOM 241 CB LEU A 15 50.629 -87.868 1.030 1.00 11.08 C ATOM 242 CG LEU A 15 50.001 -87.770 -0.367 1.00 15.79 C ATOM 243 CD1 LEU A 15 50.567 -86.539 -1.083 1.00 15.88 C ATOM 244 CD2 LEU A 15 50.321 -89.037 -1.185 1.00 15.27 C ATOM 245 H LEU A 15 48.258 -87.949 2.541 1.00 0.00 H ATOM 246 HA LEU A 15 50.095 -89.921 1.289 1.00 0.00 H ATOM 247 HB2 LEU A 15 50.489 -86.931 1.550 1.00 0.00 H ATOM 248 HB3 LEU A 15 51.685 -88.068 0.935 1.00 0.00 H ATOM 249 HG LEU A 15 48.930 -87.663 -0.268 1.00 0.00 H ATOM 250 HD11 LEU A 15 50.470 -85.674 -0.443 1.00 0.00 H ATOM 251 HD12 LEU A 15 50.020 -86.373 -1.999 1.00 0.00 H ATOM 252 HD13 LEU A 15 51.610 -86.704 -1.310 1.00 0.00 H ATOM 253 HD21 LEU A 15 49.591 -89.802 -0.964 1.00 0.00 H ATOM 254 HD22 LEU A 15 51.307 -89.399 -0.934 1.00 0.00 H ATOM 255 HD23 LEU A 15 50.285 -88.808 -2.241 1.00 0.00 H ATOM 256 N GLU A 16 51.705 -89.915 3.245 1.00 11.04 N ATOM 257 CA GLU A 16 52.503 -90.042 4.462 1.00 11.50 C ATOM 258 C GLU A 16 53.770 -89.234 4.223 1.00 10.13 C ATOM 259 O GLU A 16 54.492 -89.474 3.255 1.00 9.83 O ATOM 260 CB GLU A 16 52.830 -91.513 4.751 1.00 17.22 C ATOM 261 CG GLU A 16 53.668 -91.625 6.031 1.00 23.33 C ATOM 262 CD GLU A 16 52.833 -91.221 7.241 1.00 26.99 C ATOM 263 OE1 GLU A 16 51.619 -91.241 7.132 1.00 28.86 O ATOM 264 OE2 GLU A 16 53.420 -90.900 8.261 1.00 28.90 O ATOM 265 H GLU A 16 51.983 -90.398 2.437 1.00 0.00 H ATOM 266 HA GLU A 16 51.956 -89.608 5.291 1.00 0.00 H ATOM 267 HB2 GLU A 16 51.910 -92.065 4.877 1.00 0.00 H ATOM 268 HB3 GLU A 16 53.386 -91.926 3.923 1.00 0.00 H ATOM 269 HG2 GLU A 16 53.999 -92.646 6.151 1.00 0.00 H ATOM 270 HG3 GLU A 16 54.529 -90.979 5.959 1.00 0.00 H ATOM 271 N VAL A 17 54.026 -88.254 5.085 1.00 8.99 N ATOM 272 CA VAL A 17 55.199 -87.395 4.930 1.00 8.85 C ATOM 273 C VAL A 17 55.851 -87.096 6.270 1.00 8.04 C ATOM 274 O VAL A 17 55.271 -87.321 7.332 1.00 8.99 O ATOM 275 CB VAL A 17 54.785 -86.066 4.293 1.00 9.78 C ATOM 276 CG1 VAL A 17 54.199 -86.304 2.900 1.00 12.05 C ATOM 277 CG2 VAL A 17 53.739 -85.393 5.185 1.00 10.54 C ATOM 278 H VAL A 17 53.418 -88.103 5.838 1.00 0.00 H ATOM 279 HA VAL A 17 55.922 -87.875 4.286 1.00 0.00 H ATOM 280 HB VAL A 17 55.651 -85.425 4.211 1.00 0.00 H ATOM 281 HG11 VAL A 17 53.989 -85.354 2.430 1.00 0.00 H ATOM 282 HG12 VAL A 17 53.285 -86.873 2.986 1.00 0.00 H ATOM 283 HG13 VAL A 17 54.909 -86.853 2.300 1.00 0.00 H ATOM 284 HG21 VAL A 17 52.980 -86.112 5.456 1.00 0.00 H ATOM 285 HG22 VAL A 17 53.283 -84.574 4.650 1.00 0.00 H ATOM 286 HG23 VAL A 17 54.215 -85.019 6.079 1.00 0.00 H ATOM 287 N GLU A 18 57.051 -86.531 6.189 1.00 7.29 N ATOM 288 CA GLU A 18 57.802 -86.118 7.373 1.00 7.08 C ATOM 289 C GLU A 18 57.989 -84.599 7.285 1.00 6.45 C ATOM 290 O GLU A 18 58.056 -84.070 6.176 1.00 5.28 O ATOM 291 CB GLU A 18 59.163 -86.816 7.415 1.00 10.28 C ATOM 292 CG GLU A 18 58.964 -88.320 7.615 1.00 12.65 C ATOM 293 CD GLU A 18 58.458 -88.600 9.027 1.00 14.15 C ATOM 294 OE1 GLU A 18 58.834 -87.867 9.927 1.00 14.33 O ATOM 295 OE2 GLU A 18 57.702 -89.544 9.187 1.00 18.17 O ATOM 296 H GLU A 18 57.432 -86.352 5.300 1.00 0.00 H ATOM 297 HA GLU A 18 57.231 -86.371 8.250 1.00 0.00 H ATOM 298 HB2 GLU A 18 59.692 -86.645 6.488 1.00 0.00 H ATOM 299 HB3 GLU A 18 59.744 -86.414 8.231 1.00 0.00 H ATOM 300 HG2 GLU A 18 58.242 -88.681 6.898 1.00 0.00 H ATOM 301 HG3 GLU A 18 59.904 -88.829 7.464 1.00 0.00 H ATOM 302 N PRO A 19 58.061 -83.864 8.375 1.00 7.24 N ATOM 303 CA PRO A 19 58.224 -82.392 8.277 1.00 7.07 C ATOM 304 C PRO A 19 59.467 -81.984 7.487 1.00 6.65 C ATOM 305 O PRO A 19 59.533 -80.877 6.947 1.00 6.37 O ATOM 306 CB PRO A 19 58.293 -81.884 9.732 1.00 7.61 C ATOM 307 CG PRO A 19 57.711 -83.005 10.547 1.00 8.16 C ATOM 308 CD PRO A 19 58.002 -84.306 9.779 1.00 7.49 C ATOM 309 HA PRO A 19 57.343 -81.969 7.809 1.00 0.00 H ATOM 310 HB2 PRO A 19 59.321 -81.700 10.024 1.00 0.00 H ATOM 311 HB3 PRO A 19 57.701 -80.988 9.856 1.00 0.00 H ATOM 312 HG2 PRO A 19 58.156 -83.045 11.533 1.00 0.00 H ATOM 313 HG3 PRO A 19 56.641 -82.880 10.631 1.00 0.00 H ATOM 314 HD2 PRO A 19 58.956 -84.733 10.062 1.00 0.00 H ATOM 315 HD3 PRO A 19 57.199 -85.007 9.916 1.00 0.00 H ATOM 316 N SER A 20 60.457 -82.878 7.439 1.00 6.80 N ATOM 317 CA SER A 20 61.705 -82.602 6.734 1.00 6.28 C ATOM 318 C SER A 20 61.607 -82.931 5.248 1.00 8.45 C ATOM 319 O SER A 20 62.554 -82.689 4.501 1.00 7.26 O ATOM 320 CB SER A 20 62.849 -83.401 7.355 1.00 8.57 C ATOM 321 OG SER A 20 62.472 -84.767 7.457 1.00 11.13 O ATOM 322 H SER A 20 60.350 -83.736 7.901 1.00 0.00 H ATOM 323 HA SER A 20 61.934 -81.550 6.834 1.00 0.00 H ATOM 324 HB2 SER A 20 63.723 -83.320 6.731 1.00 0.00 H ATOM 325 HB3 SER A 20 63.073 -83.001 8.334 1.00 0.00 H ATOM 326 HG SER A 20 61.552 -84.801 7.728 1.00 0.00 H ATOM 327 N ASP A 21 60.466 -83.455 4.802 1.00 7.50 N ATOM 328 CA ASP A 21 60.306 -83.763 3.386 1.00 7.70 C ATOM 329 C ASP A 21 60.189 -82.452 2.633 1.00 7.08 C ATOM 330 O ASP A 21 59.546 -81.496 3.088 1.00 8.11 O ATOM 331 CB ASP A 21 59.043 -84.606 3.163 1.00 11.00 C ATOM 332 CG ASP A 21 59.295 -86.060 3.555 1.00 15.32 C ATOM 333 OD1 ASP A 21 60.448 -86.423 3.715 1.00 18.03 O ATOM 334 OD2 ASP A 21 58.326 -86.789 3.689 1.00 14.36 O ATOM 335 H ASP A 21 59.710 -83.599 5.408 1.00 0.00 H ATOM 336 HA ASP A 21 61.170 -84.311 3.040 1.00 0.00 H ATOM 337 HB2 ASP A 21 58.241 -84.211 3.770 1.00 0.00 H ATOM 338 HB3 ASP A 21 58.760 -84.559 2.122 1.00 0.00 H ATOM 339 N THR A 22 60.793 -82.442 1.441 1.00 5.37 N ATOM 340 CA THR A 22 60.736 -81.280 0.576 1.00 6.01 C ATOM 341 C THR A 22 59.485 -81.338 -0.283 1.00 8.01 C ATOM 342 O THR A 22 58.925 -82.405 -0.520 1.00 8.11 O ATOM 343 CB THR A 22 61.959 -81.189 -0.334 1.00 8.92 C ATOM 344 OG1 THR A 22 62.042 -82.348 -1.150 1.00 10.22 O ATOM 345 CG2 THR A 22 63.241 -81.030 0.488 1.00 9.65 C ATOM 346 H THR A 22 61.262 -83.245 1.133 1.00 0.00 H ATOM 347 HA THR A 22 60.704 -80.400 1.180 1.00 0.00 H ATOM 348 HB THR A 22 61.846 -80.315 -0.958 1.00 0.00 H ATOM 349 HG1 THR A 22 62.092 -82.063 -2.065 1.00 0.00 H ATOM 350 HG21 THR A 22 63.326 -80.005 0.830 1.00 0.00 H ATOM 351 HG22 THR A 22 64.095 -81.276 -0.126 1.00 0.00 H ATOM 352 HG23 THR A 22 63.207 -81.691 1.340 1.00 0.00 H ATOM 353 N ILE A 23 59.077 -80.178 -0.759 1.00 8.32 N ATOM 354 CA ILE A 23 57.909 -80.069 -1.622 1.00 9.92 C ATOM 355 C ILE A 23 58.131 -80.872 -2.907 1.00 10.01 C ATOM 356 O ILE A 23 57.220 -81.548 -3.381 1.00 8.71 O ATOM 357 CB ILE A 23 57.646 -78.591 -1.908 1.00 10.78 C ATOM 358 CG1 ILE A 23 57.248 -77.870 -0.607 1.00 11.38 C ATOM 359 CG2 ILE A 23 56.553 -78.436 -2.967 1.00 10.90 C ATOM 360 CD1 ILE A 23 55.987 -78.480 0.016 1.00 12.30 C ATOM 361 H ILE A 23 59.583 -79.366 -0.527 1.00 0.00 H ATOM 362 HA ILE A 23 57.053 -80.492 -1.127 1.00 0.00 H ATOM 363 HB ILE A 23 58.550 -78.150 -2.274 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.066 -77.954 0.088 1.00 0.00 H ATOM 365 HG13 ILE A 23 57.072 -76.827 -0.809 1.00 0.00 H ATOM 366 HG21 ILE A 23 56.965 -78.652 -3.942 1.00 0.00 H ATOM 367 HG22 ILE A 23 56.176 -77.424 -2.951 1.00 0.00 H ATOM 368 HG23 ILE A 23 55.748 -79.124 -2.757 1.00 0.00 H ATOM 369 HD11 ILE A 23 56.270 -79.302 0.651 1.00 0.00 H ATOM 370 HD12 ILE A 23 55.322 -78.833 -0.756 1.00 0.00 H ATOM 371 HD13 ILE A 23 55.484 -77.729 0.608 1.00 0.00 H ATOM 372 N GLU A 24 59.346 -80.824 -3.454 1.00 9.54 N ATOM 373 CA GLU A 24 59.651 -81.591 -4.666 1.00 11.81 C ATOM 374 C GLU A 24 59.433 -83.072 -4.376 1.00 11.14 C ATOM 375 O GLU A 24 58.951 -83.815 -5.228 1.00 10.62 O ATOM 376 CB GLU A 24 61.104 -81.358 -5.094 1.00 19.24 C ATOM 377 CG GLU A 24 61.394 -82.124 -6.389 1.00 27.76 C ATOM 378 CD GLU A 24 62.839 -81.893 -6.818 1.00 32.92 C ATOM 379 OE1 GLU A 24 63.559 -81.243 -6.079 1.00 34.80 O ATOM 380 OE2 GLU A 24 63.203 -82.369 -7.881 1.00 36.51 O ATOM 381 H GLU A 24 60.048 -80.288 -3.029 1.00 0.00 H ATOM 382 HA GLU A 24 58.981 -81.284 -5.455 1.00 0.00 H ATOM 383 HB2 GLU A 24 61.267 -80.305 -5.253 1.00 0.00 H ATOM 384 HB3 GLU A 24 61.767 -81.709 -4.317 1.00 0.00 H ATOM 385 HG2 GLU A 24 61.236 -83.180 -6.227 1.00 0.00 H ATOM 386 HG3 GLU A 24 60.730 -81.778 -7.167 1.00 0.00 H ATOM 387 N ASN A 25 59.789 -83.490 -3.169 1.00 9.43 N ATOM 388 CA ASN A 25 59.616 -84.889 -2.791 1.00 10.96 C ATOM 389 C ASN A 25 58.127 -85.219 -2.729 1.00 9.68 C ATOM 390 O ASN A 25 57.698 -86.267 -3.208 1.00 9.33 O ATOM 391 CB ASN A 25 60.274 -85.165 -1.443 1.00 16.78 C ATOM 392 CG ASN A 25 60.301 -86.666 -1.184 1.00 22.31 C ATOM 393 OD1 ASN A 25 59.515 -87.412 -1.767 1.00 25.66 O ATOM 394 ND2 ASN A 25 61.172 -87.156 -0.349 1.00 24.70 N ATOM 395 H ASN A 25 60.172 -82.851 -2.523 1.00 0.00 H ATOM 396 HA ASN A 25 60.075 -85.511 -3.545 1.00 0.00 H ATOM 397 HB2 ASN A 25 61.285 -84.782 -1.451 1.00 0.00 H ATOM 398 HB3 ASN A 25 59.712 -84.676 -0.662 1.00 0.00 H ATOM 399 HD21 ASN A 25 61.802 -86.559 0.104 1.00 0.00 H ATOM 400 HD22 ASN A 25 61.198 -88.120 -0.177 1.00 0.00 H ATOM 401 N VAL A 26 57.340 -84.313 -2.151 1.00 6.52 N ATOM 402 CA VAL A 26 55.899 -84.526 -2.059 1.00 5.53 C ATOM 403 C VAL A 26 55.311 -84.650 -3.465 1.00 4.42 C ATOM 404 O VAL A 26 54.466 -85.513 -3.712 1.00 3.40 O ATOM 405 CB VAL A 26 55.219 -83.387 -1.293 1.00 3.86 C ATOM 406 CG1 VAL A 26 53.698 -83.533 -1.390 1.00 7.25 C ATOM 407 CG2 VAL A 26 55.652 -83.419 0.175 1.00 8.12 C ATOM 408 H VAL A 26 57.733 -83.488 -1.796 1.00 0.00 H ATOM 409 HA VAL A 26 55.703 -85.470 -1.575 1.00 0.00 H ATOM 410 HB VAL A 26 55.511 -82.444 -1.732 1.00 0.00 H ATOM 411 HG11 VAL A 26 53.424 -84.564 -1.218 1.00 0.00 H ATOM 412 HG12 VAL A 26 53.369 -83.232 -2.374 1.00 0.00 H ATOM 413 HG13 VAL A 26 53.227 -82.907 -0.645 1.00 0.00 H ATOM 414 HG21 VAL A 26 55.134 -84.217 0.686 1.00 0.00 H ATOM 415 HG22 VAL A 26 55.409 -82.476 0.641 1.00 0.00 H ATOM 416 HG23 VAL A 26 56.717 -83.585 0.234 1.00 0.00 H ATOM 417 N LYS A 27 55.769 -83.803 -4.400 1.00 2.64 N ATOM 418 CA LYS A 27 55.281 -83.863 -5.773 1.00 4.14 C ATOM 419 C LYS A 27 55.587 -85.237 -6.358 1.00 5.58 C ATOM 420 O LYS A 27 54.783 -85.805 -7.092 1.00 4.11 O ATOM 421 CB LYS A 27 55.994 -82.849 -6.667 1.00 3.97 C ATOM 422 CG LYS A 27 55.736 -81.388 -6.243 1.00 7.45 C ATOM 423 CD LYS A 27 55.731 -80.509 -7.515 1.00 9.02 C ATOM 424 CE LYS A 27 55.832 -79.007 -7.156 1.00 12.90 C ATOM 425 NZ LYS A 27 56.708 -78.329 -8.151 1.00 15.47 N ATOM 426 H LYS A 27 56.447 -83.139 -4.168 1.00 0.00 H ATOM 427 HA LYS A 27 54.218 -83.684 -5.795 1.00 0.00 H ATOM 428 HB2 LYS A 27 57.057 -83.042 -6.636 1.00 0.00 H ATOM 429 HB3 LYS A 27 55.644 -82.999 -7.679 1.00 0.00 H ATOM 430 HG2 LYS A 27 54.780 -81.267 -5.760 1.00 0.00 H ATOM 431 HG3 LYS A 27 56.547 -81.013 -5.634 1.00 0.00 H ATOM 432 HD2 LYS A 27 56.574 -80.779 -8.134 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.821 -80.687 -8.062 1.00 0.00 H ATOM 434 HE2 LYS A 27 54.850 -78.559 -7.188 1.00 0.00 H ATOM 435 HE3 LYS A 27 56.251 -78.881 -6.168 1.00 0.00 H ATOM 436 HZ1 LYS A 27 56.409 -78.590 -9.111 1.00 0.00 H ATOM 437 HZ2 LYS A 27 57.695 -78.624 -8.001 1.00 0.00 H ATOM 438 HZ3 LYS A 27 56.632 -77.298 -8.035 1.00 0.00 H ATOM 439 N ALA A 28 56.774 -85.750 -6.040 1.00 6.61 N ATOM 440 CA ALA A 28 57.193 -87.045 -6.557 1.00 7.74 C ATOM 441 C ALA A 28 56.262 -88.145 -6.062 1.00 9.17 C ATOM 442 O ALA A 28 55.925 -89.064 -6.807 1.00 11.45 O ATOM 443 CB ALA A 28 58.640 -87.344 -6.160 1.00 7.68 C ATOM 444 H ALA A 28 57.382 -85.242 -5.464 1.00 0.00 H ATOM 445 HA ALA A 28 57.134 -87.012 -7.636 1.00 0.00 H ATOM 446 HB1 ALA A 28 58.950 -88.278 -6.603 1.00 0.00 H ATOM 447 HB2 ALA A 28 58.709 -87.414 -5.084 1.00 0.00 H ATOM 448 HB3 ALA A 28 59.281 -86.548 -6.510 1.00 0.00 H ATOM 449 N LYS A 29 55.828 -88.037 -4.814 1.00 8.96 N ATOM 450 CA LYS A 29 54.914 -89.027 -4.260 1.00 7.90 C ATOM 451 C LYS A 29 53.578 -88.968 -5.005 1.00 6.92 C ATOM 452 O LYS A 29 52.986 -90.000 -5.310 1.00 6.87 O ATOM 453 CB LYS A 29 54.659 -88.766 -2.775 1.00 10.28 C ATOM 454 CG LYS A 29 55.907 -89.070 -1.944 1.00 14.94 C ATOM 455 CD LYS A 29 55.578 -88.788 -0.478 1.00 19.69 C ATOM 456 CE LYS A 29 56.789 -89.062 0.415 1.00 22.63 C ATOM 457 NZ LYS A 29 57.999 -88.442 -0.196 1.00 24.98 N ATOM 458 H LYS A 29 56.109 -87.271 -4.268 1.00 0.00 H ATOM 459 HA LYS A 29 55.341 -90.010 -4.387 1.00 0.00 H ATOM 460 HB2 LYS A 29 54.382 -87.731 -2.636 1.00 0.00 H ATOM 461 HB3 LYS A 29 53.848 -89.396 -2.439 1.00 0.00 H ATOM 462 HG2 LYS A 29 56.183 -90.108 -2.065 1.00 0.00 H ATOM 463 HG3 LYS A 29 56.720 -88.435 -2.260 1.00 0.00 H ATOM 464 HD2 LYS A 29 55.285 -87.754 -0.373 1.00 0.00 H ATOM 465 HD3 LYS A 29 54.760 -89.422 -0.171 1.00 0.00 H ATOM 466 HE2 LYS A 29 56.600 -88.600 1.372 1.00 0.00 H ATOM 467 HE3 LYS A 29 56.932 -90.129 0.499 1.00 0.00 H ATOM 468 HZ1 LYS A 29 57.763 -87.495 -0.551 1.00 0.00 H ATOM 469 HZ2 LYS A 29 58.332 -89.036 -0.983 1.00 0.00 H ATOM 470 HZ3 LYS A 29 58.749 -88.364 0.521 1.00 0.00 H ATOM 471 N ILE A 30 53.132 -87.744 -5.338 1.00 4.57 N ATOM 472 CA ILE A 30 51.887 -87.555 -6.090 1.00 5.58 C ATOM 473 C ILE A 30 52.035 -88.153 -7.494 1.00 7.26 C ATOM 474 O ILE A 30 51.106 -88.772 -8.001 1.00 9.46 O ATOM 475 CB ILE A 30 51.517 -86.065 -6.150 1.00 5.36 C ATOM 476 CG1 ILE A 30 51.089 -85.634 -4.733 1.00 2.94 C ATOM 477 CG2 ILE A 30 50.361 -85.851 -7.145 1.00 2.78 C ATOM 478 CD1 ILE A 30 50.608 -84.181 -4.721 1.00 2.00 C ATOM 479 H ILE A 30 53.661 -86.958 -5.087 1.00 0.00 H ATOM 480 HA ILE A 30 51.080 -88.089 -5.603 1.00 0.00 H ATOM 481 HB ILE A 30 52.378 -85.490 -6.458 1.00 0.00 H ATOM 482 HG12 ILE A 30 50.286 -86.271 -4.395 1.00 0.00 H ATOM 483 HG13 ILE A 30 51.936 -85.734 -4.070 1.00 0.00 H ATOM 484 HG21 ILE A 30 50.701 -86.065 -8.147 1.00 0.00 H ATOM 485 HG22 ILE A 30 50.020 -84.829 -7.102 1.00 0.00 H ATOM 486 HG23 ILE A 30 49.545 -86.513 -6.895 1.00 0.00 H ATOM 487 HD11 ILE A 30 50.738 -83.769 -3.731 1.00 0.00 H ATOM 488 HD12 ILE A 30 49.559 -84.152 -4.987 1.00 0.00 H ATOM 489 HD13 ILE A 30 51.178 -83.601 -5.432 1.00 0.00 H ATOM 490 N GLN A 31 53.198 -87.975 -8.118 1.00 7.06 N ATOM 491 CA GLN A 31 53.424 -88.519 -9.460 1.00 8.67 C ATOM 492 C GLN A 31 53.267 -90.032 -9.424 1.00 10.90 C ATOM 493 O GLN A 31 52.659 -90.635 -10.309 1.00 9.63 O ATOM 494 CB GLN A 31 54.849 -88.173 -9.909 1.00 9.12 C ATOM 495 CG GLN A 31 55.138 -88.799 -11.279 1.00 10.76 C ATOM 496 CD GLN A 31 56.512 -88.357 -11.773 1.00 13.78 C ATOM 497 OE1 GLN A 31 57.409 -88.101 -10.970 1.00 14.48 O ATOM 498 NE2 GLN A 31 56.736 -88.265 -13.056 1.00 14.76 N ATOM 499 H GLN A 31 53.916 -87.472 -7.681 1.00 0.00 H ATOM 500 HA GLN A 31 52.709 -88.092 -10.146 1.00 0.00 H ATOM 501 HB2 GLN A 31 54.951 -87.100 -9.979 1.00 0.00 H ATOM 502 HB3 GLN A 31 55.555 -88.555 -9.187 1.00 0.00 H ATOM 503 HG2 GLN A 31 55.122 -89.875 -11.196 1.00 0.00 H ATOM 504 HG3 GLN A 31 54.388 -88.482 -11.987 1.00 0.00 H ATOM 505 HE21 GLN A 31 56.024 -88.480 -13.694 1.00 0.00 H ATOM 506 HE22 GLN A 31 57.616 -87.982 -13.381 1.00 0.00 H ATOM 507 N ASP A 32 53.846 -90.626 -8.405 1.00 10.93 N ATOM 508 CA ASP A 32 53.795 -92.072 -8.265 1.00 14.01 C ATOM 509 C ASP A 32 52.352 -92.558 -8.142 1.00 14.04 C ATOM 510 O ASP A 32 51.992 -93.604 -8.681 1.00 13.39 O ATOM 511 CB ASP A 32 54.583 -92.502 -7.026 1.00 18.01 C ATOM 512 CG ASP A 32 54.624 -94.023 -6.935 1.00 24.33 C ATOM 513 OD1 ASP A 32 54.061 -94.664 -7.807 1.00 26.29 O ATOM 514 OD2 ASP A 32 55.218 -94.526 -5.995 1.00 25.17 O ATOM 515 H ASP A 32 54.340 -90.079 -7.752 1.00 0.00 H ATOM 516 HA ASP A 32 54.244 -92.525 -9.136 1.00 0.00 H ATOM 517 HB2 ASP A 32 55.591 -92.119 -7.091 1.00 0.00 H ATOM 518 HB3 ASP A 32 54.105 -92.104 -6.143 1.00 0.00 H ATOM 519 N LYS A 33 51.542 -91.815 -7.390 1.00 14.22 N ATOM 520 CA LYS A 33 50.151 -92.202 -7.152 1.00 14.00 C ATOM 521 C LYS A 33 49.189 -91.824 -8.291 1.00 12.37 C ATOM 522 O LYS A 33 48.257 -92.578 -8.573 1.00 12.17 O ATOM 523 CB LYS A 33 49.635 -91.537 -5.872 1.00 18.62 C ATOM 524 CG LYS A 33 50.514 -91.915 -4.653 1.00 24.00 C ATOM 525 CD LYS A 33 49.623 -92.214 -3.440 1.00 27.61 C ATOM 526 CE LYS A 33 50.487 -92.636 -2.249 1.00 27.64 C ATOM 527 NZ LYS A 33 51.493 -91.575 -1.960 1.00 30.06 N ATOM 528 H LYS A 33 51.897 -91.013 -6.954 1.00 0.00 H ATOM 529 HA LYS A 33 50.107 -93.272 -7.039 1.00 0.00 H ATOM 530 HB2 LYS A 33 49.650 -90.470 -6.042 1.00 0.00 H ATOM 531 HB3 LYS A 33 48.615 -91.852 -5.702 1.00 0.00 H ATOM 532 HG2 LYS A 33 51.108 -92.790 -4.879 1.00 0.00 H ATOM 533 HG3 LYS A 33 51.167 -91.093 -4.412 1.00 0.00 H ATOM 534 HD2 LYS A 33 49.060 -91.329 -3.182 1.00 0.00 H ATOM 535 HD3 LYS A 33 48.942 -93.014 -3.690 1.00 0.00 H ATOM 536 HE2 LYS A 33 49.855 -92.776 -1.385 1.00 0.00 H ATOM 537 HE3 LYS A 33 50.994 -93.561 -2.481 1.00 0.00 H ATOM 538 HZ1 LYS A 33 51.342 -90.769 -2.598 1.00 0.00 H ATOM 539 HZ2 LYS A 33 52.450 -91.958 -2.104 1.00 0.00 H ATOM 540 HZ3 LYS A 33 51.390 -91.259 -0.975 1.00 0.00 H ATOM 541 N GLU A 34 49.340 -90.629 -8.875 1.00 10.11 N ATOM 542 CA GLU A 34 48.383 -90.151 -9.896 1.00 10.07 C ATOM 543 C GLU A 34 48.920 -90.053 -11.331 1.00 9.32 C ATOM 544 O GLU A 34 48.141 -89.963 -12.280 1.00 11.61 O ATOM 545 CB GLU A 34 47.864 -88.783 -9.431 1.00 14.77 C ATOM 546 CG GLU A 34 47.031 -88.975 -8.156 1.00 18.75 C ATOM 547 CD GLU A 34 45.719 -89.685 -8.478 1.00 22.28 C ATOM 548 OE1 GLU A 34 45.326 -89.666 -9.633 1.00 21.95 O ATOM 549 OE2 GLU A 34 45.123 -90.231 -7.564 1.00 25.19 O ATOM 550 H GLU A 34 50.051 -90.028 -8.561 1.00 0.00 H ATOM 551 HA GLU A 34 47.536 -90.821 -9.920 1.00 0.00 H ATOM 552 HB2 GLU A 34 48.708 -88.140 -9.212 1.00 0.00 H ATOM 553 HB3 GLU A 34 47.269 -88.345 -10.215 1.00 0.00 H ATOM 554 HG2 GLU A 34 47.622 -89.600 -7.502 1.00 0.00 H ATOM 555 HG3 GLU A 34 46.830 -88.018 -7.699 1.00 0.00 H ATOM 556 N GLY A 35 50.236 -90.109 -11.492 1.00 7.22 N ATOM 557 CA GLY A 35 50.835 -90.063 -12.831 1.00 6.29 C ATOM 558 C GLY A 35 50.975 -88.640 -13.382 1.00 6.93 C ATOM 559 O GLY A 35 51.266 -88.445 -14.563 1.00 7.41 O ATOM 560 H GLY A 35 50.824 -90.204 -10.711 1.00 0.00 H ATOM 561 HA2 GLY A 35 51.814 -90.515 -12.783 1.00 0.00 H ATOM 562 HA3 GLY A 35 50.218 -90.629 -13.515 1.00 0.00 H ATOM 563 N ILE A 36 50.765 -87.658 -12.519 1.00 5.86 N ATOM 564 CA ILE A 36 50.866 -86.252 -12.924 1.00 6.07 C ATOM 565 C ILE A 36 52.333 -85.789 -12.823 1.00 6.36 C ATOM 566 O ILE A 36 52.882 -85.770 -11.722 1.00 6.18 O ATOM 567 CB ILE A 36 50.014 -85.393 -11.984 1.00 7.47 C ATOM 568 CG1 ILE A 36 48.580 -85.961 -11.877 1.00 8.52 C ATOM 569 CG2 ILE A 36 49.949 -83.961 -12.534 1.00 7.36 C ATOM 570 CD1 ILE A 36 47.947 -85.515 -10.555 1.00 9.49 C ATOM 571 H ILE A 36 50.522 -87.875 -11.590 1.00 0.00 H ATOM 572 HA ILE A 36 50.495 -86.139 -13.925 1.00 0.00 H ATOM 573 HB ILE A 36 50.474 -85.381 -11.004 1.00 0.00 H ATOM 574 HG12 ILE A 36 47.980 -85.601 -12.701 1.00 0.00 H ATOM 575 HG13 ILE A 36 48.607 -87.039 -11.903 1.00 0.00 H ATOM 576 HG21 ILE A 36 49.471 -83.320 -11.813 1.00 0.00 H ATOM 577 HG22 ILE A 36 49.378 -83.956 -13.451 1.00 0.00 H ATOM 578 HG23 ILE A 36 50.947 -83.600 -12.735 1.00 0.00 H ATOM 579 HD11 ILE A 36 48.558 -85.852 -9.730 1.00 0.00 H ATOM 580 HD12 ILE A 36 46.958 -85.939 -10.468 1.00 0.00 H ATOM 581 HD13 ILE A 36 47.880 -84.437 -10.535 1.00 0.00 H ATOM 582 N PRO A 37 52.996 -85.417 -13.909 1.00 8.65 N ATOM 583 CA PRO A 37 54.422 -84.964 -13.828 1.00 9.18 C ATOM 584 C PRO A 37 54.601 -83.738 -12.895 1.00 9.85 C ATOM 585 O PRO A 37 53.816 -82.792 -12.966 1.00 8.51 O ATOM 586 CB PRO A 37 54.807 -84.625 -15.281 1.00 11.42 C ATOM 587 CG PRO A 37 53.782 -85.305 -16.137 1.00 9.27 C ATOM 588 CD PRO A 37 52.502 -85.393 -15.300 1.00 8.33 C ATOM 589 HA PRO A 37 55.004 -85.778 -13.466 1.00 0.00 H ATOM 590 HB2 PRO A 37 54.774 -83.553 -15.439 1.00 0.00 H ATOM 591 HB3 PRO A 37 55.793 -85.004 -15.509 1.00 0.00 H ATOM 592 HG2 PRO A 37 53.606 -84.734 -17.040 1.00 0.00 H ATOM 593 HG3 PRO A 37 54.112 -86.303 -16.391 1.00 0.00 H ATOM 594 HD2 PRO A 37 51.869 -84.527 -15.458 1.00 0.00 H ATOM 595 HD3 PRO A 37 51.977 -86.305 -15.530 1.00 0.00 H ATOM 596 N PRO A 38 55.607 -83.734 -12.019 1.00 8.71 N ATOM 597 CA PRO A 38 55.855 -82.593 -11.067 1.00 9.08 C ATOM 598 C PRO A 38 55.868 -81.201 -11.722 1.00 9.28 C ATOM 599 O PRO A 38 55.502 -80.223 -11.072 1.00 6.50 O ATOM 600 CB PRO A 38 57.235 -82.900 -10.472 1.00 10.31 C ATOM 601 CG PRO A 38 57.379 -84.379 -10.561 1.00 10.81 C ATOM 602 CD PRO A 38 56.612 -84.809 -11.814 1.00 12.00 C ATOM 603 HA PRO A 38 55.090 -82.583 -10.314 1.00 0.00 H ATOM 604 HB2 PRO A 38 58.013 -82.413 -11.050 1.00 0.00 H ATOM 605 HB3 PRO A 38 57.283 -82.581 -9.444 1.00 0.00 H ATOM 606 HG2 PRO A 38 58.425 -84.651 -10.646 1.00 0.00 H ATOM 607 HG3 PRO A 38 56.942 -84.848 -9.690 1.00 0.00 H ATOM 608 HD2 PRO A 38 57.276 -84.876 -12.667 1.00 0.00 H ATOM 609 HD3 PRO A 38 56.125 -85.754 -11.631 1.00 0.00 H ATOM 610 N ASP A 39 56.305 -81.085 -12.964 1.00 11.20 N ATOM 611 CA ASP A 39 56.363 -79.769 -13.602 1.00 14.96 C ATOM 612 C ASP A 39 54.975 -79.221 -13.919 1.00 13.99 C ATOM 613 O ASP A 39 54.821 -78.029 -14.186 1.00 13.75 O ATOM 614 CB ASP A 39 57.226 -79.821 -14.867 1.00 24.16 C ATOM 615 CG ASP A 39 58.696 -80.009 -14.496 1.00 31.06 C ATOM 616 OD1 ASP A 39 59.043 -79.726 -13.360 1.00 35.55 O ATOM 617 OD2 ASP A 39 59.454 -80.428 -15.355 1.00 34.22 O ATOM 618 H ASP A 39 56.617 -81.882 -13.448 1.00 0.00 H ATOM 619 HA ASP A 39 56.835 -79.095 -12.902 1.00 0.00 H ATOM 620 HB2 ASP A 39 56.909 -80.650 -15.483 1.00 0.00 H ATOM 621 HB3 ASP A 39 57.100 -78.879 -15.380 1.00 0.00 H ATOM 622 N GLN A 40 53.963 -80.087 -13.897 1.00 11.60 N ATOM 623 CA GLN A 40 52.592 -79.660 -14.196 1.00 10.76 C ATOM 624 C GLN A 40 51.774 -79.449 -12.923 1.00 8.01 C ATOM 625 O GLN A 40 50.576 -79.172 -12.989 1.00 8.96 O ATOM 626 CB GLN A 40 51.887 -80.700 -15.073 1.00 11.14 C ATOM 627 CG GLN A 40 52.552 -80.752 -16.446 1.00 14.85 C ATOM 628 CD GLN A 40 51.714 -81.599 -17.398 1.00 16.11 C ATOM 629 OE1 GLN A 40 51.849 -81.483 -18.616 1.00 20.52 O ATOM 630 NE2 GLN A 40 50.856 -82.453 -16.912 1.00 18.16 N ATOM 631 H GLN A 40 54.136 -81.023 -13.665 1.00 0.00 H ATOM 632 HA GLN A 40 52.625 -78.724 -14.736 1.00 0.00 H ATOM 633 HB2 GLN A 40 51.955 -81.674 -14.608 1.00 0.00 H ATOM 634 HB3 GLN A 40 50.849 -80.429 -15.185 1.00 0.00 H ATOM 635 HG2 GLN A 40 52.643 -79.750 -16.834 1.00 0.00 H ATOM 636 HG3 GLN A 40 53.533 -81.191 -16.351 1.00 0.00 H ATOM 637 HE21 GLN A 40 50.753 -82.547 -15.941 1.00 0.00 H ATOM 638 HE22 GLN A 40 50.314 -83.002 -17.517 1.00 0.00 H ATOM 639 N GLN A 41 52.408 -79.624 -11.768 1.00 6.52 N ATOM 640 CA GLN A 41 51.706 -79.497 -10.485 1.00 3.87 C ATOM 641 C GLN A 41 52.067 -78.233 -9.699 1.00 4.79 C ATOM 642 O GLN A 41 53.235 -77.861 -9.586 1.00 6.34 O ATOM 643 CB GLN A 41 52.059 -80.709 -9.622 1.00 4.20 C ATOM 644 CG GLN A 41 51.412 -81.964 -10.200 1.00 3.20 C ATOM 645 CD GLN A 41 51.640 -83.140 -9.258 1.00 4.89 C ATOM 646 OE1 GLN A 41 51.258 -83.082 -8.089 1.00 5.21 O ATOM 647 NE2 GLN A 41 52.242 -84.210 -9.699 1.00 7.13 N ATOM 648 H GLN A 41 53.356 -79.880 -11.784 1.00 0.00 H ATOM 649 HA GLN A 41 50.638 -79.508 -10.654 1.00 0.00 H ATOM 650 HB2 GLN A 41 53.129 -80.835 -9.617 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.712 -80.556 -8.612 1.00 0.00 H ATOM 652 HG2 GLN A 41 50.355 -81.802 -10.325 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.864 -82.188 -11.153 1.00 0.00 H ATOM 654 HE21 GLN A 41 52.545 -84.254 -10.630 1.00 0.00 H ATOM 655 HE22 GLN A 41 52.390 -84.972 -9.099 1.00 0.00 H ATOM 656 N ARG A 42 51.035 -77.626 -9.100 1.00 5.73 N ATOM 657 CA ARG A 42 51.195 -76.446 -8.243 1.00 6.97 C ATOM 658 C ARG A 42 50.525 -76.736 -6.901 1.00 7.15 C ATOM 659 O ARG A 42 49.348 -77.085 -6.861 1.00 7.33 O ATOM 660 CB ARG A 42 50.554 -75.200 -8.859 1.00 13.23 C ATOM 661 CG ARG A 42 51.375 -74.718 -10.049 1.00 21.27 C ATOM 662 CD ARG A 42 50.712 -73.473 -10.643 1.00 26.14 C ATOM 663 NE ARG A 42 51.474 -72.985 -11.788 1.00 32.26 N ATOM 664 CZ ARG A 42 51.142 -71.853 -12.400 1.00 34.32 C ATOM 665 NH1 ARG A 42 51.541 -70.708 -11.917 1.00 35.30 N ATOM 666 NH2 ARG A 42 50.413 -71.886 -13.483 1.00 36.39 N ATOM 667 H ARG A 42 50.140 -78.008 -9.209 1.00 0.00 H ATOM 668 HA ARG A 42 52.240 -76.262 -8.080 1.00 0.00 H ATOM 669 HB2 ARG A 42 49.569 -75.447 -9.203 1.00 0.00 H ATOM 670 HB3 ARG A 42 50.496 -74.417 -8.119 1.00 0.00 H ATOM 671 HG2 ARG A 42 52.375 -74.476 -9.723 1.00 0.00 H ATOM 672 HG3 ARG A 42 51.413 -75.494 -10.797 1.00 0.00 H ATOM 673 HD2 ARG A 42 49.711 -73.719 -10.962 1.00 0.00 H ATOM 674 HD3 ARG A 42 50.665 -72.701 -9.888 1.00 0.00 H ATOM 675 HE ARG A 42 52.243 -73.501 -12.111 1.00 0.00 H ATOM 676 HH11 ARG A 42 52.097 -70.682 -11.086 1.00 0.00 H ATOM 677 HH12 ARG A 42 51.293 -69.857 -12.379 1.00 0.00 H ATOM 678 HH21 ARG A 42 50.105 -72.763 -13.853 1.00 0.00 H ATOM 679 HH22 ARG A 42 50.163 -71.034 -13.943 1.00 0.00 H ATOM 680 N LEU A 43 51.265 -76.609 -5.802 1.00 4.65 N ATOM 681 CA LEU A 43 50.719 -76.878 -4.464 1.00 3.51 C ATOM 682 C LEU A 43 50.510 -75.579 -3.692 1.00 5.56 C ATOM 683 O LEU A 43 51.398 -74.730 -3.619 1.00 4.19 O ATOM 684 CB LEU A 43 51.685 -77.803 -3.711 1.00 3.74 C ATOM 685 CG LEU A 43 51.696 -79.224 -4.294 1.00 6.32 C ATOM 686 CD1 LEU A 43 52.850 -79.995 -3.649 1.00 9.55 C ATOM 687 CD2 LEU A 43 50.379 -79.951 -3.966 1.00 6.41 C ATOM 688 H LEU A 43 52.203 -76.332 -5.891 1.00 0.00 H ATOM 689 HA LEU A 43 49.764 -77.365 -4.560 1.00 0.00 H ATOM 690 HB2 LEU A 43 52.684 -77.392 -3.754 1.00 0.00 H ATOM 691 HB3 LEU A 43 51.354 -77.834 -2.684 1.00 0.00 H ATOM 692 HG LEU A 43 51.838 -79.180 -5.364 1.00 0.00 H ATOM 693 HD11 LEU A 43 52.768 -79.929 -2.574 1.00 0.00 H ATOM 694 HD12 LEU A 43 53.789 -79.567 -3.965 1.00 0.00 H ATOM 695 HD13 LEU A 43 52.806 -81.031 -3.951 1.00 0.00 H ATOM 696 HD21 LEU A 43 50.100 -79.754 -2.942 1.00 0.00 H ATOM 697 HD22 LEU A 43 50.513 -81.015 -4.099 1.00 0.00 H ATOM 698 HD23 LEU A 43 49.598 -79.610 -4.623 1.00 0.00 H ATOM 699 N ILE A 44 49.314 -75.444 -3.117 1.00 4.58 N ATOM 700 CA ILE A 44 48.952 -74.256 -2.340 1.00 5.55 C ATOM 701 C ILE A 44 48.514 -74.653 -0.929 1.00 5.46 C ATOM 702 O ILE A 44 47.772 -75.622 -0.741 1.00 6.04 O ATOM 703 CB ILE A 44 47.793 -73.495 -3.037 1.00 6.80 C ATOM 704 CG1 ILE A 44 48.314 -72.630 -4.219 1.00 10.31 C ATOM 705 CG2 ILE A 44 47.087 -72.560 -2.030 1.00 7.39 C ATOM 706 CD1 ILE A 44 48.309 -73.399 -5.545 1.00 13.90 C ATOM 707 H ILE A 44 48.653 -76.158 -3.226 1.00 0.00 H ATOM 708 HA ILE A 44 49.805 -73.597 -2.258 1.00 0.00 H ATOM 709 HB ILE A 44 47.073 -74.214 -3.405 1.00 0.00 H ATOM 710 HG12 ILE A 44 47.678 -71.761 -4.312 1.00 0.00 H ATOM 711 HG13 ILE A 44 49.310 -72.290 -4.023 1.00 0.00 H ATOM 712 HG21 ILE A 44 47.831 -72.045 -1.439 1.00 0.00 H ATOM 713 HG22 ILE A 44 46.450 -73.141 -1.381 1.00 0.00 H ATOM 714 HG23 ILE A 44 46.489 -71.835 -2.565 1.00 0.00 H ATOM 715 HD11 ILE A 44 48.305 -74.463 -5.358 1.00 0.00 H ATOM 716 HD12 ILE A 44 49.201 -73.140 -6.100 1.00 0.00 H ATOM 717 HD13 ILE A 44 47.435 -73.127 -6.118 1.00 0.00 H ATOM 718 N PHE A 45 48.947 -73.857 0.049 1.00 6.75 N ATOM 719 CA PHE A 45 48.572 -74.071 1.445 1.00 4.70 C ATOM 720 C PHE A 45 48.249 -72.728 2.082 1.00 6.34 C ATOM 721 O PHE A 45 49.051 -71.795 2.029 1.00 5.45 O ATOM 722 CB PHE A 45 49.696 -74.762 2.218 1.00 5.51 C ATOM 723 CG PHE A 45 49.307 -74.884 3.674 1.00 5.98 C ATOM 724 CD1 PHE A 45 48.303 -75.782 4.056 1.00 6.86 C ATOM 725 CD2 PHE A 45 49.951 -74.102 4.642 1.00 5.87 C ATOM 726 CE1 PHE A 45 47.943 -75.899 5.405 1.00 6.68 C ATOM 727 CE2 PHE A 45 49.591 -74.218 5.990 1.00 6.64 C ATOM 728 CZ PHE A 45 48.587 -75.117 6.372 1.00 6.84 C ATOM 729 H PHE A 45 49.507 -73.089 -0.177 1.00 0.00 H ATOM 730 HA PHE A 45 47.685 -74.692 1.480 1.00 0.00 H ATOM 731 HB2 PHE A 45 49.857 -75.746 1.808 1.00 0.00 H ATOM 732 HB3 PHE A 45 50.601 -74.185 2.132 1.00 0.00 H ATOM 733 HD1 PHE A 45 47.806 -76.385 3.311 1.00 0.00 H ATOM 734 HD2 PHE A 45 50.725 -73.408 4.348 1.00 0.00 H ATOM 735 HE1 PHE A 45 47.168 -76.592 5.699 1.00 0.00 H ATOM 736 HE2 PHE A 45 50.088 -73.615 6.736 1.00 0.00 H ATOM 737 HZ PHE A 45 48.309 -75.207 7.412 1.00 0.00 H ATOM 738 N ALA A 46 47.073 -72.636 2.682 1.00 6.53 N ATOM 739 CA ALA A 46 46.642 -71.407 3.330 1.00 7.15 C ATOM 740 C ALA A 46 46.824 -70.193 2.418 1.00 9.00 C ATOM 741 O ALA A 46 47.168 -69.104 2.877 1.00 11.15 O ATOM 742 CB ALA A 46 47.402 -71.223 4.646 1.00 8.99 C ATOM 743 H ALA A 46 46.482 -73.417 2.700 1.00 0.00 H ATOM 744 HA ALA A 46 45.590 -71.500 3.561 1.00 0.00 H ATOM 745 HB1 ALA A 46 46.888 -70.498 5.259 1.00 0.00 H ATOM 746 HB2 ALA A 46 48.402 -70.874 4.437 1.00 0.00 H ATOM 747 HB3 ALA A 46 47.451 -72.167 5.169 1.00 0.00 H ATOM 748 N GLY A 47 46.528 -70.379 1.129 1.00 9.35 N ATOM 749 CA GLY A 47 46.595 -69.277 0.168 1.00 11.68 C ATOM 750 C GLY A 47 47.995 -68.995 -0.387 1.00 11.14 C ATOM 751 O GLY A 47 48.152 -68.072 -1.186 1.00 13.93 O ATOM 752 H GLY A 47 46.210 -71.255 0.828 1.00 0.00 H ATOM 753 HA2 GLY A 47 45.944 -69.492 -0.666 1.00 0.00 H ATOM 754 HA3 GLY A 47 46.234 -68.382 0.655 1.00 0.00 H ATOM 755 N LYS A 48 49.019 -69.750 0.032 1.00 10.47 N ATOM 756 CA LYS A 48 50.390 -69.502 -0.454 1.00 8.82 C ATOM 757 C LYS A 48 50.898 -70.651 -1.329 1.00 7.68 C ATOM 758 O LYS A 48 50.706 -71.821 -1.001 1.00 6.47 O ATOM 759 CB LYS A 48 51.342 -69.366 0.734 1.00 9.74 C ATOM 760 CG LYS A 48 50.844 -68.276 1.689 1.00 14.14 C ATOM 761 CD LYS A 48 51.804 -68.146 2.879 1.00 16.32 C ATOM 762 CE LYS A 48 51.651 -69.344 3.824 1.00 20.04 C ATOM 763 NZ LYS A 48 52.249 -69.007 5.148 1.00 23.92 N ATOM 764 H LYS A 48 48.869 -70.459 0.687 1.00 0.00 H ATOM 765 HA LYS A 48 50.420 -68.588 -1.029 1.00 0.00 H ATOM 766 HB2 LYS A 48 51.372 -70.324 1.228 1.00 0.00 H ATOM 767 HB3 LYS A 48 52.338 -69.124 0.392 1.00 0.00 H ATOM 768 HG2 LYS A 48 50.801 -67.330 1.167 1.00 0.00 H ATOM 769 HG3 LYS A 48 49.857 -68.526 2.044 1.00 0.00 H ATOM 770 HD2 LYS A 48 52.820 -68.107 2.513 1.00 0.00 H ATOM 771 HD3 LYS A 48 51.585 -67.236 3.418 1.00 0.00 H ATOM 772 HE2 LYS A 48 50.605 -69.578 3.954 1.00 0.00 H ATOM 773 HE3 LYS A 48 52.163 -70.200 3.409 1.00 0.00 H ATOM 774 HZ1 LYS A 48 52.771 -69.829 5.512 1.00 0.00 H ATOM 775 HZ2 LYS A 48 51.491 -68.753 5.815 1.00 0.00 H ATOM 776 HZ3 LYS A 48 52.901 -68.205 5.040 1.00 0.00 H ATOM 777 N GLN A 49 51.590 -70.308 -2.420 1.00 8.89 N ATOM 778 CA GLN A 49 52.161 -71.332 -3.297 1.00 7.18 C ATOM 779 C GLN A 49 53.442 -71.852 -2.652 1.00 8.23 C ATOM 780 O GLN A 49 54.303 -71.069 -2.251 1.00 9.70 O ATOM 781 CB GLN A 49 52.471 -70.752 -4.678 1.00 11.67 C ATOM 782 CG GLN A 49 51.166 -70.451 -5.417 1.00 15.82 C ATOM 783 CD GLN A 49 51.451 -69.658 -6.690 1.00 20.21 C ATOM 784 OE1 GLN A 49 50.559 -69.474 -7.518 1.00 23.23 O ATOM 785 NE2 GLN A 49 52.648 -69.182 -6.902 1.00 20.67 N ATOM 786 H GLN A 49 51.749 -69.360 -2.620 1.00 0.00 H ATOM 787 HA GLN A 49 51.463 -72.150 -3.397 1.00 0.00 H ATOM 788 HB2 GLN A 49 53.040 -69.844 -4.565 1.00 0.00 H ATOM 789 HB3 GLN A 49 53.042 -71.470 -5.247 1.00 0.00 H ATOM 790 HG2 GLN A 49 50.683 -71.380 -5.678 1.00 0.00 H ATOM 791 HG3 GLN A 49 50.515 -69.876 -4.776 1.00 0.00 H ATOM 792 HE21 GLN A 49 53.360 -69.335 -6.247 1.00 0.00 H ATOM 793 HE22 GLN A 49 52.835 -68.674 -7.718 1.00 0.00 H ATOM 794 N LEU A 50 53.564 -73.170 -2.546 1.00 6.51 N ATOM 795 CA LEU A 50 54.748 -73.773 -1.939 1.00 7.41 C ATOM 796 C LEU A 50 55.857 -73.978 -2.974 1.00 8.27 C ATOM 797 O LEU A 50 55.599 -74.403 -4.099 1.00 8.34 O ATOM 798 CB LEU A 50 54.377 -75.119 -1.317 1.00 7.13 C ATOM 799 CG LEU A 50 53.170 -74.949 -0.389 1.00 7.53 C ATOM 800 CD1 LEU A 50 52.755 -76.318 0.160 1.00 8.14 C ATOM 801 CD2 LEU A 50 53.529 -74.009 0.773 1.00 9.11 C ATOM 802 H LEU A 50 52.844 -73.747 -2.875 1.00 0.00 H ATOM 803 HA LEU A 50 55.118 -73.131 -1.153 1.00 0.00 H ATOM 804 HB2 LEU A 50 54.137 -75.831 -2.094 1.00 0.00 H ATOM 805 HB3 LEU A 50 55.216 -75.485 -0.753 1.00 0.00 H ATOM 806 HG LEU A 50 52.354 -74.529 -0.960 1.00 0.00 H ATOM 807 HD11 LEU A 50 52.762 -77.047 -0.638 1.00 0.00 H ATOM 808 HD12 LEU A 50 51.763 -76.253 0.576 1.00 0.00 H ATOM 809 HD13 LEU A 50 53.448 -76.622 0.930 1.00 0.00 H ATOM 810 HD21 LEU A 50 52.857 -74.180 1.600 1.00 0.00 H ATOM 811 HD22 LEU A 50 53.438 -72.984 0.448 1.00 0.00 H ATOM 812 HD23 LEU A 50 54.543 -74.197 1.092 1.00 0.00 H ATOM 813 N GLU A 51 57.094 -73.652 -2.584 1.00 9.43 N ATOM 814 CA GLU A 51 58.241 -73.784 -3.498 1.00 11.90 C ATOM 815 C GLU A 51 58.889 -75.167 -3.390 1.00 11.49 C ATOM 816 O GLU A 51 58.833 -75.816 -2.345 1.00 9.88 O ATOM 817 CB GLU A 51 59.265 -72.688 -3.204 1.00 16.56 C ATOM 818 CG GLU A 51 58.716 -71.337 -3.669 1.00 26.06 C ATOM 819 CD GLU A 51 59.718 -70.232 -3.353 1.00 29.86 C ATOM 820 OE1 GLU A 51 60.613 -70.481 -2.562 1.00 32.13 O ATOM 821 OE2 GLU A 51 59.576 -69.155 -3.907 1.00 33.44 O ATOM 822 H GLU A 51 57.237 -73.297 -1.683 1.00 0.00 H ATOM 823 HA GLU A 51 57.876 -73.677 -4.509 1.00 0.00 H ATOM 824 HB2 GLU A 51 59.455 -72.661 -2.145 1.00 0.00 H ATOM 825 HB3 GLU A 51 60.183 -72.897 -3.729 1.00 0.00 H ATOM 826 HG2 GLU A 51 58.554 -71.381 -4.736 1.00 0.00 H ATOM 827 HG3 GLU A 51 57.778 -71.124 -3.178 1.00 0.00 H ATOM 828 N ASP A 52 59.458 -75.626 -4.517 1.00 12.71 N ATOM 829 CA ASP A 52 60.062 -76.958 -4.594 1.00 16.56 C ATOM 830 C ASP A 52 61.357 -77.099 -3.779 1.00 15.83 C ATOM 831 O ASP A 52 61.761 -78.218 -3.463 1.00 17.21 O ATOM 832 CB ASP A 52 60.335 -77.309 -6.058 1.00 21.05 C ATOM 833 CG ASP A 52 59.016 -77.504 -6.791 1.00 25.12 C ATOM 834 OD1 ASP A 52 57.987 -77.361 -6.156 1.00 28.37 O ATOM 835 OD2 ASP A 52 59.056 -77.794 -7.975 1.00 25.82 O ATOM 836 H ASP A 52 59.434 -75.086 -5.325 1.00 0.00 H ATOM 837 HA ASP A 52 59.370 -77.673 -4.206 1.00 0.00 H ATOM 838 HB2 ASP A 52 60.896 -76.523 -6.535 1.00 0.00 H ATOM 839 HB3 ASP A 52 60.889 -78.225 -6.097 1.00 0.00 H ATOM 840 N GLY A 53 62.014 -75.993 -3.445 1.00 15.00 N ATOM 841 CA GLY A 53 63.269 -76.059 -2.673 1.00 11.77 C ATOM 842 C GLY A 53 63.041 -75.882 -1.166 1.00 11.10 C ATOM 843 O GLY A 53 64.001 -75.799 -0.400 1.00 11.25 O ATOM 844 H GLY A 53 61.663 -75.121 -3.722 1.00 0.00 H ATOM 845 HA2 GLY A 53 63.746 -77.016 -2.839 1.00 0.00 H ATOM 846 HA3 GLY A 53 63.926 -75.278 -3.023 1.00 0.00 H ATOM 847 N ARG A 54 61.783 -75.821 -0.746 1.00 8.53 N ATOM 848 CA ARG A 54 61.459 -75.647 0.684 1.00 9.05 C ATOM 849 C ARG A 54 60.794 -76.903 1.272 1.00 8.96 C ATOM 850 O ARG A 54 60.342 -77.778 0.531 1.00 11.60 O ATOM 851 CB ARG A 54 60.541 -74.432 0.814 1.00 7.97 C ATOM 852 CG ARG A 54 61.332 -73.138 0.471 1.00 9.62 C ATOM 853 CD ARG A 54 61.530 -72.281 1.719 1.00 12.20 C ATOM 854 NE ARG A 54 62.308 -71.085 1.391 1.00 18.23 N ATOM 855 CZ ARG A 54 63.249 -70.618 2.211 1.00 22.08 C ATOM 856 NH1 ARG A 54 63.933 -71.441 2.959 1.00 25.50 N ATOM 857 NH2 ARG A 54 63.489 -69.336 2.263 1.00 23.38 N ATOM 858 H ARG A 54 61.053 -75.890 -1.402 1.00 0.00 H ATOM 859 HA ARG A 54 62.367 -75.455 1.241 1.00 0.00 H ATOM 860 HB2 ARG A 54 59.716 -74.545 0.124 1.00 0.00 H ATOM 861 HB3 ARG A 54 60.158 -74.378 1.823 1.00 0.00 H ATOM 862 HG2 ARG A 54 62.306 -73.391 0.069 1.00 0.00 H ATOM 863 HG3 ARG A 54 60.802 -72.572 -0.278 1.00 0.00 H ATOM 864 HD2 ARG A 54 60.565 -71.987 2.100 1.00 0.00 H ATOM 865 HD3 ARG A 54 62.049 -72.868 2.466 1.00 0.00 H ATOM 866 HE ARG A 54 62.133 -70.617 0.548 1.00 0.00 H ATOM 867 HH11 ARG A 54 63.751 -72.423 2.917 1.00 0.00 H ATOM 868 HH12 ARG A 54 64.638 -71.088 3.574 1.00 0.00 H ATOM 869 HH21 ARG A 54 62.967 -68.706 1.689 1.00 0.00 H ATOM 870 HH22 ARG A 54 64.196 -68.985 2.877 1.00 0.00 H ATOM 871 N THR A 55 60.755 -76.996 2.619 1.00 9.05 N ATOM 872 CA THR A 55 60.155 -78.163 3.300 1.00 9.03 C ATOM 873 C THR A 55 58.795 -77.846 3.913 1.00 8.15 C ATOM 874 O THR A 55 58.413 -76.691 4.068 1.00 5.91 O ATOM 875 CB THR A 55 61.042 -78.670 4.444 1.00 11.15 C ATOM 876 OG1 THR A 55 61.110 -77.685 5.465 1.00 11.95 O ATOM 877 CG2 THR A 55 62.449 -78.967 3.924 1.00 11.71 C ATOM 878 H THR A 55 61.139 -76.271 3.151 1.00 0.00 H ATOM 879 HA THR A 55 60.026 -78.954 2.592 1.00 0.00 H ATOM 880 HB THR A 55 60.614 -79.579 4.838 1.00 0.00 H ATOM 881 HG1 THR A 55 62.025 -77.404 5.546 1.00 0.00 H ATOM 882 HG21 THR A 55 62.903 -78.055 3.567 1.00 0.00 H ATOM 883 HG22 THR A 55 62.390 -79.680 3.115 1.00 0.00 H ATOM 884 HG23 THR A 55 63.048 -79.380 4.725 1.00 0.00 H ATOM 885 N LEU A 56 58.088 -78.918 4.286 1.00 6.91 N ATOM 886 CA LEU A 56 56.773 -78.783 4.921 1.00 8.29 C ATOM 887 C LEU A 56 56.881 -77.991 6.222 1.00 8.05 C ATOM 888 O LEU A 56 56.024 -77.154 6.508 1.00 10.17 O ATOM 889 CB LEU A 56 56.174 -80.161 5.240 1.00 6.60 C ATOM 890 CG LEU A 56 55.986 -80.983 3.959 1.00 7.73 C ATOM 891 CD1 LEU A 56 55.607 -82.415 4.341 1.00 9.85 C ATOM 892 CD2 LEU A 56 54.865 -80.389 3.097 1.00 8.64 C ATOM 893 H LEU A 56 58.463 -79.813 4.124 1.00 0.00 H ATOM 894 HA LEU A 56 56.101 -78.252 4.276 1.00 0.00 H ATOM 895 HB2 LEU A 56 56.843 -80.693 5.902 1.00 0.00 H ATOM 896 HB3 LEU A 56 55.217 -80.030 5.723 1.00 0.00 H ATOM 897 HG LEU A 56 56.917 -81.004 3.410 1.00 0.00 H ATOM 898 HD11 LEU A 56 54.733 -82.398 4.975 1.00 0.00 H ATOM 899 HD12 LEU A 56 56.428 -82.875 4.871 1.00 0.00 H ATOM 900 HD13 LEU A 56 55.393 -82.982 3.447 1.00 0.00 H ATOM 901 HD21 LEU A 56 54.010 -80.172 3.720 1.00 0.00 H ATOM 902 HD22 LEU A 56 54.580 -81.100 2.337 1.00 0.00 H ATOM 903 HD23 LEU A 56 55.203 -79.484 2.628 1.00 0.00 H ATOM 904 N SER A 57 57.918 -78.259 7.026 1.00 8.92 N ATOM 905 CA SER A 57 58.062 -77.549 8.294 1.00 9.00 C ATOM 906 C SER A 57 58.221 -76.045 8.088 1.00 9.44 C ATOM 907 O SER A 57 57.801 -75.252 8.930 1.00 10.91 O ATOM 908 CB SER A 57 59.234 -78.094 9.112 1.00 10.32 C ATOM 909 OG SER A 57 59.446 -77.256 10.240 1.00 13.59 O ATOM 910 H SER A 57 58.565 -78.944 6.788 1.00 0.00 H ATOM 911 HA SER A 57 57.153 -77.700 8.855 1.00 0.00 H ATOM 912 HB2 SER A 57 59.010 -79.091 9.452 1.00 0.00 H ATOM 913 HB3 SER A 57 60.119 -78.112 8.490 1.00 0.00 H ATOM 914 HG SER A 57 60.179 -76.670 10.040 1.00 0.00 H ATOM 915 N ASP A 58 58.822 -75.655 6.978 1.00 9.11 N ATOM 916 CA ASP A 58 59.019 -74.237 6.698 1.00 7.91 C ATOM 917 C ASP A 58 57.674 -73.520 6.584 1.00 9.12 C ATOM 918 O ASP A 58 57.575 -72.329 6.876 1.00 8.61 O ATOM 919 CB ASP A 58 59.810 -74.060 5.399 1.00 8.41 C ATOM 920 CG ASP A 58 61.254 -74.508 5.599 1.00 11.50 C ATOM 921 OD1 ASP A 58 61.712 -74.477 6.729 1.00 10.05 O ATOM 922 OD2 ASP A 58 61.879 -74.879 4.619 1.00 11.70 O ATOM 923 H ASP A 58 59.147 -76.327 6.338 1.00 0.00 H ATOM 924 HA ASP A 58 59.580 -73.797 7.509 1.00 0.00 H ATOM 925 HB2 ASP A 58 59.356 -74.642 4.614 1.00 0.00 H ATOM 926 HB3 ASP A 58 59.800 -73.021 5.102 1.00 0.00 H ATOM 927 N TYR A 59 56.636 -74.250 6.156 1.00 7.97 N ATOM 928 CA TYR A 59 55.298 -73.660 6.009 1.00 8.45 C ATOM 929 C TYR A 59 54.405 -73.981 7.208 1.00 10.98 C ATOM 930 O TYR A 59 53.189 -73.799 7.149 1.00 12.95 O ATOM 931 CB TYR A 59 54.603 -74.164 4.744 1.00 7.94 C ATOM 932 CG TYR A 59 55.333 -73.662 3.526 1.00 6.91 C ATOM 933 CD1 TYR A 59 55.004 -72.424 2.962 1.00 6.98 C ATOM 934 CD2 TYR A 59 56.347 -74.439 2.962 1.00 4.59 C ATOM 935 CE1 TYR A 59 55.691 -71.967 1.831 1.00 6.52 C ATOM 936 CE2 TYR A 59 57.032 -73.986 1.835 1.00 5.39 C ATOM 937 CZ TYR A 59 56.707 -72.749 1.266 1.00 6.76 C ATOM 938 OH TYR A 59 57.384 -72.301 0.149 1.00 7.63 O ATOM 939 H TYR A 59 56.768 -75.199 5.947 1.00 0.00 H ATOM 940 HA TYR A 59 55.393 -72.585 5.960 1.00 0.00 H ATOM 941 HB2 TYR A 59 54.602 -75.245 4.728 1.00 0.00 H ATOM 942 HB3 TYR A 59 53.586 -73.801 4.735 1.00 0.00 H ATOM 943 HD1 TYR A 59 54.221 -71.822 3.398 1.00 0.00 H ATOM 944 HD2 TYR A 59 56.597 -75.393 3.398 1.00 0.00 H ATOM 945 HE1 TYR A 59 55.439 -71.012 1.395 1.00 0.00 H ATOM 946 HE2 TYR A 59 57.811 -74.591 1.403 1.00 0.00 H ATOM 947 HH TYR A 59 57.987 -71.607 0.425 1.00 0.00 H ATOM 948 N ASN A 60 55.014 -74.452 8.302 1.00 12.38 N ATOM 949 CA ASN A 60 54.294 -74.794 9.528 1.00 13.94 C ATOM 950 C ASN A 60 53.093 -75.698 9.258 1.00 14.16 C ATOM 951 O ASN A 60 52.047 -75.555 9.890 1.00 14.26 O ATOM 952 CB ASN A 60 53.835 -73.529 10.253 1.00 19.23 C ATOM 953 CG ASN A 60 55.040 -72.671 10.621 1.00 22.65 C ATOM 954 OD1 ASN A 60 55.057 -71.472 10.342 1.00 25.45 O ATOM 955 ND2 ASN A 60 56.053 -73.215 11.237 1.00 24.09 N ATOM 956 H ASN A 60 55.980 -74.571 8.288 1.00 0.00 H ATOM 957 HA ASN A 60 54.979 -75.325 10.172 1.00 0.00 H ATOM 958 HB2 ASN A 60 53.175 -72.966 9.609 1.00 0.00 H ATOM 959 HB3 ASN A 60 53.306 -73.805 11.154 1.00 0.00 H ATOM 960 HD21 ASN A 60 56.036 -74.170 11.460 1.00 0.00 H ATOM 961 HD22 ASN A 60 56.830 -72.670 11.479 1.00 0.00 H ATOM 962 N ILE A 61 53.257 -76.647 8.344 1.00 11.08 N ATOM 963 CA ILE A 61 52.180 -77.588 8.038 1.00 11.78 C ATOM 964 C ILE A 61 52.195 -78.688 9.098 1.00 13.74 C ATOM 965 O ILE A 61 53.226 -79.318 9.335 1.00 14.60 O ATOM 966 CB ILE A 61 52.373 -78.131 6.612 1.00 11.80 C ATOM 967 CG1 ILE A 61 52.208 -76.967 5.632 1.00 11.56 C ATOM 968 CG2 ILE A 61 51.324 -79.201 6.290 1.00 13.29 C ATOM 969 CD1 ILE A 61 52.616 -77.390 4.218 1.00 11.42 C ATOM 970 H ILE A 61 54.124 -76.738 7.894 1.00 0.00 H ATOM 971 HA ILE A 61 51.233 -77.069 8.100 1.00 0.00 H ATOM 972 HB ILE A 61 53.364 -78.548 6.518 1.00 0.00 H ATOM 973 HG12 ILE A 61 51.175 -76.652 5.626 1.00 0.00 H ATOM 974 HG13 ILE A 61 52.828 -76.143 5.951 1.00 0.00 H ATOM 975 HG21 ILE A 61 51.301 -79.947 7.069 1.00 0.00 H ATOM 976 HG22 ILE A 61 51.572 -79.674 5.350 1.00 0.00 H ATOM 977 HG23 ILE A 61 50.358 -78.733 6.209 1.00 0.00 H ATOM 978 HD11 ILE A 61 53.693 -77.434 4.154 1.00 0.00 H ATOM 979 HD12 ILE A 61 52.243 -76.669 3.506 1.00 0.00 H ATOM 980 HD13 ILE A 61 52.202 -78.362 3.996 1.00 0.00 H ATOM 981 N GLN A 62 51.052 -78.881 9.775 1.00 13.97 N ATOM 982 CA GLN A 62 50.938 -79.867 10.859 1.00 15.52 C ATOM 983 C GLN A 62 50.124 -81.092 10.440 1.00 13.94 C ATOM 984 O GLN A 62 49.500 -81.113 9.378 1.00 12.15 O ATOM 985 CB GLN A 62 50.269 -79.198 12.062 1.00 19.53 C ATOM 986 CG GLN A 62 51.170 -78.086 12.606 1.00 26.38 C ATOM 987 CD GLN A 62 52.445 -78.681 13.195 1.00 30.61 C ATOM 988 OE1 GLN A 62 52.383 -79.538 14.077 1.00 33.23 O ATOM 989 NE2 GLN A 62 53.605 -78.271 12.760 1.00 32.71 N ATOM 990 H GLN A 62 50.277 -78.325 9.559 1.00 0.00 H ATOM 991 HA GLN A 62 51.930 -80.191 11.135 1.00 0.00 H ATOM 992 HB2 GLN A 62 49.318 -78.778 11.765 1.00 0.00 H ATOM 993 HB3 GLN A 62 50.105 -79.937 12.830 1.00 0.00 H ATOM 994 HG2 GLN A 62 51.426 -77.411 11.803 1.00 0.00 H ATOM 995 HG3 GLN A 62 50.642 -77.543 13.376 1.00 0.00 H ATOM 996 HE21 GLN A 62 53.652 -77.587 12.060 1.00 0.00 H ATOM 997 HE22 GLN A 62 54.430 -78.646 13.135 1.00 0.00 H ATOM 998 N LYS A 63 50.170 -82.122 11.287 1.00 11.73 N ATOM 999 CA LYS A 63 49.454 -83.356 10.970 1.00 11.97 C ATOM 1000 C LYS A 63 47.995 -83.080 10.611 1.00 10.41 C ATOM 1001 O LYS A 63 47.346 -82.211 11.192 1.00 9.59 O ATOM 1002 CB LYS A 63 49.492 -84.376 12.112 1.00 13.73 C ATOM 1003 CG LYS A 63 48.854 -83.771 13.365 1.00 16.98 C ATOM 1004 CD LYS A 63 49.030 -84.735 14.541 1.00 20.19 C ATOM 1005 CE LYS A 63 48.221 -84.237 15.740 1.00 23.42 C ATOM 1006 NZ LYS A 63 48.314 -85.227 16.850 1.00 25.97 N ATOM 1007 H LYS A 63 50.715 -82.058 12.097 1.00 0.00 H ATOM 1008 HA LYS A 63 49.938 -83.812 10.117 1.00 0.00 H ATOM 1009 HB2 LYS A 63 48.943 -85.260 11.820 1.00 0.00 H ATOM 1010 HB3 LYS A 63 50.516 -84.644 12.329 1.00 0.00 H ATOM 1011 HG2 LYS A 63 49.332 -82.830 13.595 1.00 0.00 H ATOM 1012 HG3 LYS A 63 47.802 -83.608 13.190 1.00 0.00 H ATOM 1013 HD2 LYS A 63 48.681 -85.717 14.254 1.00 0.00 H ATOM 1014 HD3 LYS A 63 50.075 -84.789 14.810 1.00 0.00 H ATOM 1015 HE2 LYS A 63 48.616 -83.287 16.071 1.00 0.00 H ATOM 1016 HE3 LYS A 63 47.187 -84.115 15.451 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 47.449 -85.185 17.425 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 49.138 -85.005 17.444 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 48.418 -86.183 16.455 1.00 0.00 H ATOM 1020 N GLU A 64 47.510 -83.826 9.624 1.00 10.04 N ATOM 1021 CA GLU A 64 46.142 -83.694 9.123 1.00 10.94 C ATOM 1022 C GLU A 64 45.896 -82.363 8.424 1.00 9.74 C ATOM 1023 O GLU A 64 44.747 -81.950 8.267 1.00 9.42 O ATOM 1024 CB GLU A 64 45.062 -83.890 10.188 1.00 18.31 C ATOM 1025 CG GLU A 64 45.120 -85.326 10.713 1.00 24.16 C ATOM 1026 CD GLU A 64 43.900 -85.603 11.585 1.00 29.00 C ATOM 1027 OE1 GLU A 64 43.189 -84.659 11.892 1.00 31.72 O ATOM 1028 OE2 GLU A 64 43.696 -86.753 11.936 1.00 32.61 O ATOM 1029 H GLU A 64 48.100 -84.486 9.202 1.00 0.00 H ATOM 1030 HA GLU A 64 45.989 -84.425 8.345 1.00 0.00 H ATOM 1031 HB2 GLU A 64 45.228 -83.193 10.996 1.00 0.00 H ATOM 1032 HB3 GLU A 64 44.086 -83.708 9.762 1.00 0.00 H ATOM 1033 HG2 GLU A 64 45.123 -86.001 9.871 1.00 0.00 H ATOM 1034 HG3 GLU A 64 46.011 -85.466 11.309 1.00 0.00 H ATOM 1035 N SER A 65 46.950 -81.729 7.935 1.00 6.85 N ATOM 1036 CA SER A 65 46.805 -80.496 7.175 1.00 6.90 C ATOM 1037 C SER A 65 46.336 -80.860 5.773 1.00 4.72 C ATOM 1038 O SER A 65 46.665 -81.929 5.259 1.00 3.91 O ATOM 1039 CB SER A 65 48.134 -79.753 7.110 1.00 7.28 C ATOM 1040 OG SER A 65 48.432 -79.195 8.384 1.00 10.56 O ATOM 1041 H SER A 65 47.838 -82.123 8.066 1.00 0.00 H ATOM 1042 HA SER A 65 46.061 -79.859 7.631 1.00 0.00 H ATOM 1043 HB2 SER A 65 48.915 -80.445 6.840 1.00 0.00 H ATOM 1044 HB3 SER A 65 48.069 -78.976 6.361 1.00 0.00 H ATOM 1045 HG SER A 65 47.777 -78.520 8.573 1.00 0.00 H ATOM 1046 N THR A 66 45.567 -79.963 5.147 1.00 4.48 N ATOM 1047 CA THR A 66 45.060 -80.200 3.793 1.00 3.80 C ATOM 1048 C THR A 66 45.747 -79.250 2.811 1.00 4.60 C ATOM 1049 O THR A 66 45.728 -78.031 2.981 1.00 5.33 O ATOM 1050 CB THR A 66 43.548 -79.971 3.741 1.00 2.85 C ATOM 1051 OG1 THR A 66 42.906 -80.864 4.640 1.00 2.15 O ATOM 1052 CG2 THR A 66 43.041 -80.231 2.321 1.00 3.40 C ATOM 1053 H THR A 66 45.339 -79.126 5.599 1.00 0.00 H ATOM 1054 HA THR A 66 45.272 -81.221 3.491 1.00 0.00 H ATOM 1055 HB THR A 66 43.326 -78.952 4.017 1.00 0.00 H ATOM 1056 HG1 THR A 66 42.663 -80.368 5.427 1.00 0.00 H ATOM 1057 HG21 THR A 66 43.361 -79.430 1.671 1.00 0.00 H ATOM 1058 HG22 THR A 66 41.963 -80.281 2.327 1.00 0.00 H ATOM 1059 HG23 THR A 66 43.443 -81.167 1.963 1.00 0.00 H ATOM 1060 N LEU A 67 46.315 -79.836 1.761 1.00 4.17 N ATOM 1061 CA LEU A 67 46.978 -79.085 0.697 1.00 3.85 C ATOM 1062 C LEU A 67 46.059 -79.086 -0.518 1.00 3.80 C ATOM 1063 O LEU A 67 45.204 -79.955 -0.668 1.00 5.54 O ATOM 1064 CB LEU A 67 48.316 -79.765 0.339 1.00 7.18 C ATOM 1065 CG LEU A 67 49.455 -79.188 1.177 1.00 9.67 C ATOM 1066 CD1 LEU A 67 49.146 -79.336 2.668 1.00 8.12 C ATOM 1067 CD2 LEU A 67 50.756 -79.925 0.845 1.00 11.66 C ATOM 1068 H LEU A 67 46.258 -80.809 1.671 1.00 0.00 H ATOM 1069 HA LEU A 67 47.145 -78.065 1.014 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.237 -80.822 0.536 1.00 0.00 H ATOM 1071 HB3 LEU A 67 48.538 -79.613 -0.709 1.00 0.00 H ATOM 1072 HG LEU A 67 49.568 -78.154 0.933 1.00 0.00 H ATOM 1073 HD11 LEU A 67 48.888 -80.363 2.883 1.00 0.00 H ATOM 1074 HD12 LEU A 67 48.319 -78.694 2.931 1.00 0.00 H ATOM 1075 HD13 LEU A 67 50.015 -79.055 3.244 1.00 0.00 H ATOM 1076 HD21 LEU A 67 51.125 -79.585 -0.112 1.00 0.00 H ATOM 1077 HD22 LEU A 67 50.570 -80.987 0.801 1.00 0.00 H ATOM 1078 HD23 LEU A 67 51.493 -79.719 1.607 1.00 0.00 H ATOM 1079 N HIS A 68 46.254 -78.099 -1.392 1.00 2.94 N ATOM 1080 CA HIS A 68 45.460 -77.984 -2.613 1.00 4.17 C ATOM 1081 C HIS A 68 46.374 -78.155 -3.819 1.00 5.32 C ATOM 1082 O HIS A 68 47.441 -77.543 -3.892 1.00 7.70 O ATOM 1083 CB HIS A 68 44.778 -76.617 -2.674 1.00 5.57 C ATOM 1084 CG HIS A 68 43.714 -76.536 -1.616 1.00 9.95 C ATOM 1085 ND1 HIS A 68 43.980 -76.071 -0.338 1.00 13.74 N ATOM 1086 CD2 HIS A 68 42.380 -76.858 -1.628 1.00 12.79 C ATOM 1087 CE1 HIS A 68 42.832 -76.124 0.360 1.00 14.75 C ATOM 1088 NE2 HIS A 68 41.824 -76.596 -0.379 1.00 16.30 N ATOM 1089 H HIS A 68 46.951 -77.435 -1.221 1.00 0.00 H ATOM 1090 HA HIS A 68 44.706 -78.761 -2.630 1.00 0.00 H ATOM 1091 HB2 HIS A 68 45.513 -75.843 -2.502 1.00 0.00 H ATOM 1092 HB3 HIS A 68 44.335 -76.478 -3.648 1.00 0.00 H ATOM 1093 HD1 HIS A 68 44.847 -75.759 -0.004 1.00 0.00 H ATOM 1094 HD2 HIS A 68 41.843 -77.255 -2.478 1.00 0.00 H ATOM 1095 HE1 HIS A 68 42.737 -75.821 1.392 1.00 0.00 H ATOM 1096 N LEU A 69 45.955 -78.995 -4.765 1.00 5.29 N ATOM 1097 CA LEU A 69 46.741 -79.253 -5.972 1.00 3.97 C ATOM 1098 C LEU A 69 46.088 -78.572 -7.168 1.00 5.07 C ATOM 1099 O LEU A 69 44.881 -78.688 -7.378 1.00 4.34 O ATOM 1100 CB LEU A 69 46.817 -80.766 -6.232 1.00 6.08 C ATOM 1101 CG LEU A 69 47.498 -81.079 -7.566 1.00 7.37 C ATOM 1102 CD1 LEU A 69 48.902 -80.476 -7.604 1.00 6.87 C ATOM 1103 CD2 LEU A 69 47.598 -82.600 -7.721 1.00 9.96 C ATOM 1104 H LEU A 69 45.101 -79.456 -4.648 1.00 0.00 H ATOM 1105 HA LEU A 69 47.739 -78.858 -5.850 1.00 0.00 H ATOM 1106 HB2 LEU A 69 47.359 -81.234 -5.428 1.00 0.00 H ATOM 1107 HB3 LEU A 69 45.815 -81.170 -6.251 1.00 0.00 H ATOM 1108 HG LEU A 69 46.912 -80.680 -8.372 1.00 0.00 H ATOM 1109 HD11 LEU A 69 48.838 -79.415 -7.789 1.00 0.00 H ATOM 1110 HD12 LEU A 69 49.463 -80.940 -8.395 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.396 -80.652 -6.664 1.00 0.00 H ATOM 1112 HD21 LEU A 69 47.957 -82.837 -8.711 1.00 0.00 H ATOM 1113 HD22 LEU A 69 46.623 -83.041 -7.576 1.00 0.00 H ATOM 1114 HD23 LEU A 69 48.284 -82.993 -6.985 1.00 0.00 H ATOM 1115 N VAL A 70 46.907 -77.869 -7.971 1.00 4.29 N ATOM 1116 CA VAL A 70 46.461 -77.171 -9.173 1.00 6.26 C ATOM 1117 C VAL A 70 47.259 -77.712 -10.353 1.00 9.22 C ATOM 1118 O VAL A 70 48.464 -77.930 -10.263 1.00 9.36 O ATOM 1119 CB VAL A 70 46.685 -75.666 -8.979 1.00 8.69 C ATOM 1120 CG1 VAL A 70 46.872 -74.941 -10.319 1.00 9.76 C ATOM 1121 CG2 VAL A 70 45.502 -75.052 -8.242 1.00 8.54 C ATOM 1122 H VAL A 70 47.854 -77.824 -7.756 1.00 0.00 H ATOM 1123 HA VAL A 70 45.424 -77.377 -9.339 1.00 0.00 H ATOM 1124 HB VAL A 70 47.548 -75.546 -8.369 1.00 0.00 H ATOM 1125 HG11 VAL A 70 46.824 -73.874 -10.160 1.00 0.00 H ATOM 1126 HG12 VAL A 70 46.089 -75.238 -11.001 1.00 0.00 H ATOM 1127 HG13 VAL A 70 47.832 -75.200 -10.740 1.00 0.00 H ATOM 1128 HG21 VAL A 70 44.667 -74.954 -8.917 1.00 0.00 H ATOM 1129 HG22 VAL A 70 45.788 -74.078 -7.872 1.00 0.00 H ATOM 1130 HG23 VAL A 70 45.230 -75.686 -7.414 1.00 0.00 H ATOM 1131 N LEU A 71 46.557 -77.948 -11.450 1.00 12.71 N ATOM 1132 CA LEU A 71 47.172 -78.494 -12.662 1.00 16.06 C ATOM 1133 C LEU A 71 47.406 -77.410 -13.709 1.00 18.09 C ATOM 1134 O LEU A 71 46.496 -76.656 -14.052 1.00 19.26 O ATOM 1135 CB LEU A 71 46.271 -79.578 -13.267 1.00 17.10 C ATOM 1136 CG LEU A 71 46.242 -80.816 -12.356 1.00 19.37 C ATOM 1137 CD1 LEU A 71 45.391 -80.548 -11.106 1.00 17.51 C ATOM 1138 CD2 LEU A 71 45.650 -81.994 -13.136 1.00 19.57 C ATOM 1139 H LEU A 71 45.601 -77.760 -11.438 1.00 0.00 H ATOM 1140 HA LEU A 71 48.123 -78.941 -12.410 1.00 0.00 H ATOM 1141 HB2 LEU A 71 45.272 -79.188 -13.386 1.00 0.00 H ATOM 1142 HB3 LEU A 71 46.659 -79.859 -14.235 1.00 0.00 H ATOM 1143 HG LEU A 71 47.248 -81.059 -12.053 1.00 0.00 H ATOM 1144 HD11 LEU A 71 44.511 -79.984 -11.375 1.00 0.00 H ATOM 1145 HD12 LEU A 71 45.971 -79.988 -10.391 1.00 0.00 H ATOM 1146 HD13 LEU A 71 45.092 -81.487 -10.663 1.00 0.00 H ATOM 1147 HD21 LEU A 71 46.364 -82.333 -13.873 1.00 0.00 H ATOM 1148 HD22 LEU A 71 44.744 -81.679 -13.631 1.00 0.00 H ATOM 1149 HD23 LEU A 71 45.427 -82.800 -12.454 1.00 0.00 H ATOM 1150 N ARG A 72 48.631 -77.361 -14.231 1.00 21.47 N ATOM 1151 CA ARG A 72 48.994 -76.393 -15.269 1.00 25.83 C ATOM 1152 C ARG A 72 49.192 -77.134 -16.591 1.00 27.74 C ATOM 1153 O ARG A 72 50.037 -78.023 -16.685 1.00 30.65 O ATOM 1154 CB ARG A 72 50.292 -75.680 -14.874 1.00 28.49 C ATOM 1155 CG ARG A 72 50.676 -74.654 -15.945 1.00 31.79 C ATOM 1156 CD ARG A 72 51.971 -73.958 -15.530 1.00 34.05 C ATOM 1157 NE ARG A 72 52.322 -72.923 -16.499 1.00 35.08 N ATOM 1158 CZ ARG A 72 53.583 -72.534 -16.668 1.00 34.67 C ATOM 1159 NH1 ARG A 72 54.454 -73.353 -17.190 1.00 35.02 N ATOM 1160 NH2 ARG A 72 53.950 -71.333 -16.312 1.00 34.97 N ATOM 1161 H ARG A 72 49.304 -78.005 -13.926 1.00 0.00 H ATOM 1162 HA ARG A 72 48.208 -75.659 -15.380 1.00 0.00 H ATOM 1163 HB2 ARG A 72 50.150 -75.176 -13.929 1.00 0.00 H ATOM 1164 HB3 ARG A 72 51.084 -76.408 -14.776 1.00 0.00 H ATOM 1165 HG2 ARG A 72 50.825 -75.153 -16.892 1.00 0.00 H ATOM 1166 HG3 ARG A 72 49.891 -73.921 -16.042 1.00 0.00 H ATOM 1167 HD2 ARG A 72 51.835 -73.506 -14.560 1.00 0.00 H ATOM 1168 HD3 ARG A 72 52.765 -74.689 -15.476 1.00 0.00 H ATOM 1169 HE ARG A 72 51.615 -72.506 -17.035 1.00 0.00 H ATOM 1170 HH11 ARG A 72 54.173 -74.273 -17.464 1.00 0.00 H ATOM 1171 HH12 ARG A 72 55.402 -73.061 -17.316 1.00 0.00 H ATOM 1172 HH21 ARG A 72 53.283 -70.704 -15.912 1.00 0.00 H ATOM 1173 HH22 ARG A 72 54.898 -71.042 -16.441 1.00 0.00 H ATOM 1174 N LEU A 73 48.405 -76.782 -17.609 0.45 28.93 N ATOM 1175 CA LEU A 73 48.510 -77.447 -18.914 0.45 30.76 C ATOM 1176 C LEU A 73 49.211 -76.554 -19.933 0.45 32.18 C ATOM 1177 O LEU A 73 48.751 -75.452 -20.232 0.45 32.31 O ATOM 1178 CB LEU A 73 47.111 -77.791 -19.435 0.45 30.53 C ATOM 1179 CG LEU A 73 46.390 -78.727 -18.455 0.45 30.16 C ATOM 1180 CD1 LEU A 73 44.978 -79.003 -18.980 0.45 29.57 C ATOM 1181 CD2 LEU A 73 47.160 -80.055 -18.320 0.45 29.11 C ATOM 1182 H LEU A 73 47.739 -76.074 -17.482 1.00 0.00 H ATOM 1183 HA LEU A 73 49.076 -78.361 -18.813 1.00 0.00 H ATOM 1184 HB2 LEU A 73 46.538 -76.881 -19.547 1.00 0.00 H ATOM 1185 HB3 LEU A 73 47.197 -78.279 -20.394 1.00 0.00 H ATOM 1186 HG LEU A 73 46.323 -78.248 -17.488 1.00 0.00 H ATOM 1187 HD11 LEU A 73 44.458 -78.068 -19.126 1.00 0.00 H ATOM 1188 HD12 LEU A 73 44.439 -79.608 -18.266 1.00 0.00 H ATOM 1189 HD13 LEU A 73 45.041 -79.530 -19.922 1.00 0.00 H ATOM 1190 HD21 LEU A 73 47.605 -80.318 -19.269 1.00 0.00 H ATOM 1191 HD22 LEU A 73 46.483 -80.840 -18.012 1.00 0.00 H ATOM 1192 HD23 LEU A 73 47.935 -79.946 -17.577 1.00 0.00 H ATOM 1193 N ARG A 74 50.319 -77.049 -20.473 0.45 33.82 N ATOM 1194 CA ARG A 74 51.076 -76.305 -21.473 0.45 35.33 C ATOM 1195 C ARG A 74 50.247 -76.114 -22.737 0.45 36.22 C ATOM 1196 O ARG A 74 50.259 -75.049 -23.354 0.45 36.70 O ATOM 1197 CB ARG A 74 52.365 -77.069 -21.803 0.45 36.91 C ATOM 1198 CG ARG A 74 53.204 -76.328 -22.857 0.45 38.62 C ATOM 1199 CD ARG A 74 53.601 -74.937 -22.352 0.45 39.75 C ATOM 1200 NE ARG A 74 54.717 -74.418 -23.146 0.45 41.13 N ATOM 1201 CZ ARG A 74 55.749 -73.793 -22.579 0.45 41.91 C ATOM 1202 NH1 ARG A 74 55.602 -72.584 -22.110 0.45 42.75 N ATOM 1203 NH2 ARG A 74 56.907 -74.389 -22.493 0.45 41.93 N ATOM 1204 H ARG A 74 50.629 -77.938 -20.202 1.00 0.00 H ATOM 1205 HA ARG A 74 51.326 -75.346 -21.068 1.00 0.00 H ATOM 1206 HB2 ARG A 74 52.950 -77.180 -20.902 1.00 0.00 H ATOM 1207 HB3 ARG A 74 52.109 -78.048 -22.180 1.00 0.00 H ATOM 1208 HG2 ARG A 74 54.098 -76.898 -23.063 1.00 0.00 H ATOM 1209 HG3 ARG A 74 52.630 -76.227 -23.766 1.00 0.00 H ATOM 1210 HD2 ARG A 74 52.762 -74.265 -22.455 1.00 0.00 H ATOM 1211 HD3 ARG A 74 53.886 -75.001 -21.311 1.00 0.00 H ATOM 1212 HE ARG A 74 54.705 -74.535 -24.119 1.00 0.00 H ATOM 1213 HH11 ARG A 74 54.716 -72.126 -22.176 1.00 0.00 H ATOM 1214 HH12 ARG A 74 56.377 -72.116 -21.685 1.00 0.00 H ATOM 1215 HH21 ARG A 74 57.021 -75.315 -22.854 1.00 0.00 H ATOM 1216 HH22 ARG A 74 57.680 -73.920 -22.067 1.00 0.00 H ATOM 1217 N GLY A 75 49.535 -77.167 -23.112 0.25 36.31 N ATOM 1218 CA GLY A 75 48.693 -77.149 -24.309 0.25 36.07 C ATOM 1219 C GLY A 75 47.277 -76.685 -23.986 0.25 36.16 C ATOM 1220 O GLY A 75 46.956 -76.382 -22.836 0.25 36.26 O ATOM 1221 H GLY A 75 49.580 -77.980 -22.572 1.00 0.00 H ATOM 1222 HA2 GLY A 75 49.127 -76.484 -25.042 1.00 0.00 H ATOM 1223 HA3 GLY A 75 48.648 -78.146 -24.721 1.00 0.00 H ATOM 1224 N GLY A 76 46.432 -76.635 -25.013 0.25 36.05 N ATOM 1225 CA GLY A 76 45.047 -76.211 -24.835 0.25 36.19 C ATOM 1226 C GLY A 76 44.955 -74.695 -24.698 0.25 36.20 C ATOM 1227 O GLY A 76 44.033 -74.234 -24.044 1.00 0.00 O ATOM 1228 OXT GLY A 76 45.807 -74.017 -25.248 1.00 0.00 O ATOM 1229 H GLY A 76 46.745 -76.891 -25.905 1.00 0.00 H ATOM 1230 HA2 GLY A 76 44.469 -76.527 -25.692 1.00 0.00 H ATOM 1231 HA3 GLY A 76 44.645 -76.671 -23.946 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MODEL 3 ATOM 1 N MET A 1 52.857 -89.463 8.836 1.00 9.67 N ATOM 2 CA MET A 1 51.617 -88.687 9.117 1.00 10.38 C ATOM 3 C MET A 1 50.812 -88.526 7.834 1.00 9.62 C ATOM 4 O MET A 1 51.362 -88.563 6.733 1.00 9.62 O ATOM 5 CB MET A 1 51.991 -87.313 9.677 1.00 13.77 C ATOM 6 CG MET A 1 52.898 -86.575 8.693 1.00 16.29 C ATOM 7 SD MET A 1 53.560 -85.095 9.501 1.00 17.17 S ATOM 8 CE MET A 1 53.593 -84.022 8.045 1.00 16.11 C ATOM 9 H1 MET A 1 52.791 -90.398 9.287 1.00 0.00 H ATOM 10 H2 MET A 1 53.679 -88.951 9.217 1.00 0.00 H ATOM 11 H3 MET A 1 52.967 -89.583 7.810 1.00 0.00 H ATOM 12 HA MET A 1 51.021 -89.219 9.844 1.00 0.00 H ATOM 13 HB2 MET A 1 51.094 -86.735 9.838 1.00 0.00 H ATOM 14 HB3 MET A 1 52.510 -87.437 10.613 1.00 0.00 H ATOM 15 HG2 MET A 1 53.713 -87.220 8.401 1.00 0.00 H ATOM 16 HG3 MET A 1 52.333 -86.288 7.818 1.00 0.00 H ATOM 17 HE1 MET A 1 54.176 -83.138 8.264 1.00 0.00 H ATOM 18 HE2 MET A 1 52.587 -83.731 7.789 1.00 0.00 H ATOM 19 HE3 MET A 1 54.034 -84.556 7.215 1.00 0.00 H ATOM 20 N GLN A 2 49.502 -88.353 7.985 1.00 9.27 N ATOM 21 CA GLN A 2 48.610 -88.190 6.839 1.00 9.07 C ATOM 22 C GLN A 2 48.346 -86.712 6.590 1.00 8.72 C ATOM 23 O GLN A 2 48.166 -85.925 7.523 1.00 8.22 O ATOM 24 CB GLN A 2 47.283 -88.897 7.120 1.00 14.46 C ATOM 25 CG GLN A 2 47.499 -90.410 7.113 1.00 17.01 C ATOM 26 CD GLN A 2 46.183 -91.125 7.393 1.00 20.10 C ATOM 27 OE1 GLN A 2 45.276 -90.547 7.992 1.00 21.89 O ATOM 28 NE2 GLN A 2 46.023 -92.357 6.992 1.00 19.49 N ATOM 29 H GLN A 2 49.129 -88.345 8.891 1.00 0.00 H ATOM 30 HA GLN A 2 49.063 -88.633 5.965 1.00 0.00 H ATOM 31 HB2 GLN A 2 46.911 -88.591 8.088 1.00 0.00 H ATOM 32 HB3 GLN A 2 46.565 -88.634 6.359 1.00 0.00 H ATOM 33 HG2 GLN A 2 47.876 -90.713 6.147 1.00 0.00 H ATOM 34 HG3 GLN A 2 48.216 -90.671 7.876 1.00 0.00 H ATOM 35 HE21 GLN A 2 46.746 -92.814 6.514 1.00 0.00 H ATOM 36 HE22 GLN A 2 45.180 -92.824 7.169 1.00 0.00 H ATOM 37 N ILE A 3 48.301 -86.353 5.301 1.00 5.87 N ATOM 38 CA ILE A 3 48.032 -84.982 4.877 1.00 5.07 C ATOM 39 C ILE A 3 46.932 -84.992 3.814 1.00 4.01 C ATOM 40 O ILE A 3 46.605 -86.047 3.260 1.00 4.61 O ATOM 41 CB ILE A 3 49.309 -84.316 4.346 1.00 6.55 C ATOM 42 CG1 ILE A 3 49.848 -85.063 3.118 1.00 4.72 C ATOM 43 CG2 ILE A 3 50.375 -84.328 5.447 1.00 5.58 C ATOM 44 CD1 ILE A 3 50.933 -84.220 2.441 1.00 10.83 C ATOM 45 H ILE A 3 48.430 -87.032 4.610 1.00 0.00 H ATOM 46 HA ILE A 3 47.677 -84.409 5.723 1.00 0.00 H ATOM 47 HB ILE A 3 49.083 -83.292 4.089 1.00 0.00 H ATOM 48 HG12 ILE A 3 50.269 -86.007 3.428 1.00 0.00 H ATOM 49 HG13 ILE A 3 49.049 -85.239 2.416 1.00 0.00 H ATOM 50 HG21 ILE A 3 49.952 -83.941 6.362 1.00 0.00 H ATOM 51 HG22 ILE A 3 51.209 -83.712 5.148 1.00 0.00 H ATOM 52 HG23 ILE A 3 50.715 -85.341 5.610 1.00 0.00 H ATOM 53 HD11 ILE A 3 51.542 -83.735 3.192 1.00 0.00 H ATOM 54 HD12 ILE A 3 50.469 -83.471 1.818 1.00 0.00 H ATOM 55 HD13 ILE A 3 51.555 -84.858 1.832 1.00 0.00 H ATOM 56 N PHE A 4 46.370 -83.810 3.524 1.00 4.55 N ATOM 57 CA PHE A 4 45.309 -83.696 2.513 1.00 4.68 C ATOM 58 C PHE A 4 45.667 -82.668 1.441 1.00 5.30 C ATOM 59 O PHE A 4 46.172 -81.596 1.746 1.00 5.58 O ATOM 60 CB PHE A 4 43.998 -83.272 3.179 1.00 4.83 C ATOM 61 CG PHE A 4 43.571 -84.313 4.188 1.00 7.97 C ATOM 62 CD1 PHE A 4 42.948 -85.490 3.754 1.00 6.69 C ATOM 63 CD2 PHE A 4 43.782 -84.098 5.556 1.00 8.34 C ATOM 64 CE1 PHE A 4 42.539 -86.452 4.687 1.00 9.10 C ATOM 65 CE2 PHE A 4 43.374 -85.061 6.487 1.00 10.61 C ATOM 66 CZ PHE A 4 42.752 -86.237 6.053 1.00 8.90 C ATOM 67 H PHE A 4 46.691 -83.000 3.960 1.00 0.00 H ATOM 68 HA PHE A 4 45.161 -84.655 2.040 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.141 -82.326 3.679 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.231 -83.162 2.432 1.00 0.00 H ATOM 71 HD1 PHE A 4 42.784 -85.657 2.700 1.00 0.00 H ATOM 72 HD2 PHE A 4 44.262 -83.190 5.892 1.00 0.00 H ATOM 73 HE1 PHE A 4 42.059 -87.359 4.351 1.00 0.00 H ATOM 74 HE2 PHE A 4 43.536 -84.896 7.541 1.00 0.00 H ATOM 75 HZ PHE A 4 42.437 -86.978 6.772 1.00 0.00 H ATOM 76 N VAL A 5 45.358 -82.993 0.183 1.00 4.44 N ATOM 77 CA VAL A 5 45.602 -82.066 -0.932 1.00 3.87 C ATOM 78 C VAL A 5 44.282 -81.801 -1.644 1.00 4.93 C ATOM 79 O VAL A 5 43.620 -82.732 -2.098 1.00 6.84 O ATOM 80 CB VAL A 5 46.607 -82.645 -1.934 1.00 2.99 C ATOM 81 CG1 VAL A 5 46.895 -81.596 -3.019 1.00 5.28 C ATOM 82 CG2 VAL A 5 47.918 -82.989 -1.217 1.00 9.13 C ATOM 83 H VAL A 5 44.927 -83.853 -0.002 1.00 0.00 H ATOM 84 HA VAL A 5 45.989 -81.128 -0.551 1.00 0.00 H ATOM 85 HB VAL A 5 46.193 -83.534 -2.389 1.00 0.00 H ATOM 86 HG11 VAL A 5 47.687 -81.948 -3.663 1.00 0.00 H ATOM 87 HG12 VAL A 5 47.197 -80.669 -2.555 1.00 0.00 H ATOM 88 HG13 VAL A 5 46.004 -81.428 -3.608 1.00 0.00 H ATOM 89 HG21 VAL A 5 48.664 -83.269 -1.945 1.00 0.00 H ATOM 90 HG22 VAL A 5 47.751 -83.812 -0.538 1.00 0.00 H ATOM 91 HG23 VAL A 5 48.263 -82.129 -0.660 1.00 0.00 H ATOM 92 N LYS A 6 43.911 -80.527 -1.765 1.00 6.04 N ATOM 93 CA LYS A 6 42.670 -80.163 -2.456 1.00 6.12 C ATOM 94 C LYS A 6 42.981 -79.702 -3.879 1.00 6.57 C ATOM 95 O LYS A 6 43.961 -78.990 -4.112 1.00 5.76 O ATOM 96 CB LYS A 6 41.923 -79.041 -1.700 1.00 7.45 C ATOM 97 CG LYS A 6 40.967 -79.636 -0.648 1.00 11.12 C ATOM 98 CD LYS A 6 40.006 -78.557 -0.145 1.00 14.54 C ATOM 99 CE LYS A 6 40.778 -77.291 0.231 1.00 18.84 C ATOM 100 NZ LYS A 6 39.922 -76.425 1.091 1.00 20.55 N ATOM 101 H LYS A 6 44.485 -79.821 -1.404 1.00 0.00 H ATOM 102 HA LYS A 6 42.034 -81.033 -2.521 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.647 -78.413 -1.200 1.00 0.00 H ATOM 104 HB3 LYS A 6 41.361 -78.446 -2.407 1.00 0.00 H ATOM 105 HG2 LYS A 6 40.388 -80.431 -1.094 1.00 0.00 H ATOM 106 HG3 LYS A 6 41.530 -80.027 0.187 1.00 0.00 H ATOM 107 HD2 LYS A 6 39.292 -78.327 -0.921 1.00 0.00 H ATOM 108 HD3 LYS A 6 39.484 -78.927 0.725 1.00 0.00 H ATOM 109 HE2 LYS A 6 41.674 -77.560 0.769 1.00 0.00 H ATOM 110 HE3 LYS A 6 41.043 -76.755 -0.669 1.00 0.00 H ATOM 111 HZ1 LYS A 6 40.114 -76.630 2.091 1.00 0.00 H ATOM 112 HZ2 LYS A 6 38.920 -76.615 0.884 1.00 0.00 H ATOM 113 HZ3 LYS A 6 40.133 -75.426 0.897 1.00 0.00 H ATOM 114 N THR A 7 42.131 -80.108 -4.833 1.00 7.41 N ATOM 115 CA THR A 7 42.311 -79.727 -6.233 1.00 7.48 C ATOM 116 C THR A 7 41.390 -78.567 -6.599 1.00 8.75 C ATOM 117 O THR A 7 40.473 -78.200 -5.864 1.00 8.58 O ATOM 118 CB THR A 7 42.012 -80.907 -7.160 1.00 9.61 C ATOM 119 OG1 THR A 7 40.619 -81.181 -7.154 1.00 11.78 O ATOM 120 CG2 THR A 7 42.787 -82.150 -6.719 1.00 9.17 C ATOM 121 H THR A 7 41.368 -80.664 -4.585 1.00 0.00 H ATOM 122 HA THR A 7 43.338 -79.419 -6.380 1.00 0.00 H ATOM 123 HB THR A 7 42.328 -80.656 -8.162 1.00 0.00 H ATOM 124 HG1 THR A 7 40.342 -81.333 -8.060 1.00 0.00 H ATOM 125 HG21 THR A 7 42.464 -83.001 -7.301 1.00 0.00 H ATOM 126 HG22 THR A 7 42.600 -82.339 -5.672 1.00 0.00 H ATOM 127 HG23 THR A 7 43.844 -81.989 -6.872 1.00 0.00 H ATOM 128 N LEU A 8 41.673 -78.020 -7.754 1.00 9.84 N ATOM 129 CA LEU A 8 40.896 -76.896 -8.273 1.00 14.15 C ATOM 130 C LEU A 8 39.455 -77.308 -8.549 1.00 17.37 C ATOM 131 O LEU A 8 38.572 -76.455 -8.649 1.00 17.01 O ATOM 132 CB LEU A 8 41.504 -76.379 -9.579 1.00 16.63 C ATOM 133 CG LEU A 8 42.972 -76.007 -9.372 1.00 18.88 C ATOM 134 CD1 LEU A 8 43.551 -75.494 -10.693 1.00 19.31 C ATOM 135 CD2 LEU A 8 43.097 -74.916 -8.293 1.00 18.59 C ATOM 136 H LEU A 8 42.439 -78.374 -8.288 1.00 0.00 H ATOM 137 HA LEU A 8 40.897 -76.100 -7.546 1.00 0.00 H ATOM 138 HB2 LEU A 8 41.434 -77.148 -10.335 1.00 0.00 H ATOM 139 HB3 LEU A 8 40.958 -75.506 -9.906 1.00 0.00 H ATOM 140 HG LEU A 8 43.512 -76.885 -9.060 1.00 0.00 H ATOM 141 HD11 LEU A 8 43.484 -76.271 -11.441 1.00 0.00 H ATOM 142 HD12 LEU A 8 44.585 -75.220 -10.551 1.00 0.00 H ATOM 143 HD13 LEU A 8 42.992 -74.630 -11.021 1.00 0.00 H ATOM 144 HD21 LEU A 8 44.029 -74.381 -8.422 1.00 0.00 H ATOM 145 HD22 LEU A 8 43.086 -75.374 -7.315 1.00 0.00 H ATOM 146 HD23 LEU A 8 42.272 -74.223 -8.375 1.00 0.00 H ATOM 147 N THR A 9 39.213 -78.614 -8.702 1.00 18.33 N ATOM 148 CA THR A 9 37.862 -79.096 -9.000 1.00 19.24 C ATOM 149 C THR A 9 37.094 -79.487 -7.740 1.00 19.48 C ATOM 150 O THR A 9 35.927 -79.873 -7.810 1.00 23.14 O ATOM 151 CB THR A 9 37.907 -80.255 -9.998 1.00 18.97 C ATOM 152 OG1 THR A 9 38.520 -81.378 -9.378 1.00 20.24 O ATOM 153 CG2 THR A 9 38.721 -79.849 -11.226 1.00 19.70 C ATOM 154 H THR A 9 39.949 -79.255 -8.626 1.00 0.00 H ATOM 155 HA THR A 9 37.297 -78.283 -9.437 1.00 0.00 H ATOM 156 HB THR A 9 36.904 -80.515 -10.297 1.00 0.00 H ATOM 157 HG1 THR A 9 37.844 -81.852 -8.888 1.00 0.00 H ATOM 158 HG21 THR A 9 38.403 -78.873 -11.562 1.00 0.00 H ATOM 159 HG22 THR A 9 38.567 -80.570 -12.015 1.00 0.00 H ATOM 160 HG23 THR A 9 39.770 -79.816 -10.968 1.00 0.00 H ATOM 161 N GLY A 10 37.740 -79.339 -6.582 1.00 19.43 N ATOM 162 CA GLY A 10 37.087 -79.632 -5.304 1.00 18.74 C ATOM 163 C GLY A 10 37.333 -81.052 -4.797 1.00 17.62 C ATOM 164 O GLY A 10 36.647 -81.527 -3.892 1.00 19.74 O ATOM 165 H GLY A 10 38.657 -78.995 -6.583 1.00 0.00 H ATOM 166 HA2 GLY A 10 37.462 -78.945 -4.556 1.00 0.00 H ATOM 167 HA3 GLY A 10 36.022 -79.481 -5.413 1.00 0.00 H ATOM 168 N LYS A 11 38.325 -81.720 -5.386 1.00 13.56 N ATOM 169 CA LYS A 11 38.649 -83.087 -4.967 1.00 11.91 C ATOM 170 C LYS A 11 39.685 -83.058 -3.851 1.00 10.18 C ATOM 171 O LYS A 11 40.583 -82.224 -3.879 1.00 9.10 O ATOM 172 CB LYS A 11 39.233 -83.893 -6.131 1.00 13.43 C ATOM 173 CG LYS A 11 39.331 -85.370 -5.747 1.00 16.69 C ATOM 174 CD LYS A 11 39.915 -86.162 -6.918 1.00 17.92 C ATOM 175 CE LYS A 11 40.014 -87.639 -6.537 1.00 20.81 C ATOM 176 NZ LYS A 11 40.495 -88.424 -7.709 1.00 21.93 N ATOM 177 H LYS A 11 38.862 -81.293 -6.087 1.00 0.00 H ATOM 178 HA LYS A 11 37.741 -83.572 -4.633 1.00 0.00 H ATOM 179 HB2 LYS A 11 38.604 -83.781 -7.003 1.00 0.00 H ATOM 180 HB3 LYS A 11 40.219 -83.519 -6.365 1.00 0.00 H ATOM 181 HG2 LYS A 11 39.972 -85.475 -4.884 1.00 0.00 H ATOM 182 HG3 LYS A 11 38.347 -85.749 -5.514 1.00 0.00 H ATOM 183 HD2 LYS A 11 39.274 -86.053 -7.782 1.00 0.00 H ATOM 184 HD3 LYS A 11 40.900 -85.785 -7.152 1.00 0.00 H ATOM 185 HE2 LYS A 11 40.709 -87.754 -5.718 1.00 0.00 H ATOM 186 HE3 LYS A 11 39.042 -88.000 -6.237 1.00 0.00 H ATOM 187 HZ1 LYS A 11 40.314 -87.890 -8.582 1.00 0.00 H ATOM 188 HZ2 LYS A 11 39.992 -89.334 -7.746 1.00 0.00 H ATOM 189 HZ3 LYS A 11 41.517 -88.595 -7.617 1.00 0.00 H ATOM 190 N THR A 12 39.592 -83.980 -2.885 1.00 9.63 N ATOM 191 CA THR A 12 40.581 -84.032 -1.794 1.00 9.85 C ATOM 192 C THR A 12 41.307 -85.374 -1.835 1.00 11.66 C ATOM 193 O THR A 12 40.671 -86.428 -1.852 1.00 12.33 O ATOM 194 CB THR A 12 39.900 -83.850 -0.435 1.00 10.85 C ATOM 195 OG1 THR A 12 39.244 -82.590 -0.402 1.00 10.91 O ATOM 196 CG2 THR A 12 40.968 -83.893 0.660 1.00 9.63 C ATOM 197 H THR A 12 38.870 -84.642 -2.914 1.00 0.00 H ATOM 198 HA THR A 12 41.307 -83.240 -1.932 1.00 0.00 H ATOM 199 HB THR A 12 39.185 -84.641 -0.275 1.00 0.00 H ATOM 200 HG1 THR A 12 38.911 -82.406 -1.284 1.00 0.00 H ATOM 201 HG21 THR A 12 40.537 -83.574 1.597 1.00 0.00 H ATOM 202 HG22 THR A 12 41.782 -83.234 0.396 1.00 0.00 H ATOM 203 HG23 THR A 12 41.340 -84.902 0.760 1.00 0.00 H ATOM 204 N ILE A 13 42.643 -85.335 -1.825 1.00 10.42 N ATOM 205 CA ILE A 13 43.445 -86.564 -1.835 1.00 11.84 C ATOM 206 C ILE A 13 44.170 -86.723 -0.504 1.00 10.55 C ATOM 207 O ILE A 13 44.712 -85.760 0.034 1.00 11.92 O ATOM 208 CB ILE A 13 44.506 -86.540 -2.944 1.00 14.86 C ATOM 209 CG1 ILE A 13 43.868 -86.067 -4.250 1.00 14.87 C ATOM 210 CG2 ILE A 13 45.077 -87.947 -3.134 1.00 17.08 C ATOM 211 CD1 ILE A 13 44.900 -86.106 -5.377 1.00 16.46 C ATOM 212 H ILE A 13 43.097 -84.466 -1.807 1.00 0.00 H ATOM 213 HA ILE A 13 42.800 -87.421 -1.974 1.00 0.00 H ATOM 214 HB ILE A 13 45.304 -85.864 -2.667 1.00 0.00 H ATOM 215 HG12 ILE A 13 43.038 -86.709 -4.499 1.00 0.00 H ATOM 216 HG13 ILE A 13 43.518 -85.053 -4.128 1.00 0.00 H ATOM 217 HG21 ILE A 13 45.391 -88.339 -2.178 1.00 0.00 H ATOM 218 HG22 ILE A 13 45.924 -87.906 -3.802 1.00 0.00 H ATOM 219 HG23 ILE A 13 44.317 -88.589 -3.555 1.00 0.00 H ATOM 220 HD11 ILE A 13 45.061 -87.129 -5.684 1.00 0.00 H ATOM 221 HD12 ILE A 13 45.832 -85.685 -5.027 1.00 0.00 H ATOM 222 HD13 ILE A 13 44.537 -85.530 -6.215 1.00 0.00 H ATOM 223 N THR A 14 44.198 -87.955 0.010 1.00 9.39 N ATOM 224 CA THR A 14 44.887 -88.240 1.269 1.00 9.63 C ATOM 225 C THR A 14 46.210 -88.927 0.960 1.00 11.20 C ATOM 226 O THR A 14 46.248 -89.877 0.178 1.00 11.63 O ATOM 227 CB THR A 14 44.030 -89.154 2.149 1.00 10.38 C ATOM 228 OG1 THR A 14 42.793 -88.514 2.430 1.00 16.30 O ATOM 229 CG2 THR A 14 44.766 -89.446 3.457 1.00 11.66 C ATOM 230 H THR A 14 43.765 -88.690 -0.459 1.00 0.00 H ATOM 231 HA THR A 14 45.079 -87.315 1.798 1.00 0.00 H ATOM 232 HB THR A 14 43.845 -90.083 1.631 1.00 0.00 H ATOM 233 HG1 THR A 14 42.458 -88.145 1.610 1.00 0.00 H ATOM 234 HG21 THR A 14 44.101 -89.957 4.138 1.00 0.00 H ATOM 235 HG22 THR A 14 45.092 -88.517 3.901 1.00 0.00 H ATOM 236 HG23 THR A 14 45.624 -90.069 3.256 1.00 0.00 H ATOM 237 N LEU A 15 47.298 -88.443 1.562 1.00 8.29 N ATOM 238 CA LEU A 15 48.624 -89.028 1.320 1.00 9.03 C ATOM 239 C LEU A 15 49.308 -89.381 2.631 1.00 8.59 C ATOM 240 O LEU A 15 49.134 -88.691 3.634 1.00 7.79 O ATOM 241 CB LEU A 15 49.497 -88.025 0.561 1.00 11.08 C ATOM 242 CG LEU A 15 48.851 -87.673 -0.787 1.00 15.79 C ATOM 243 CD1 LEU A 15 49.617 -86.508 -1.421 1.00 15.88 C ATOM 244 CD2 LEU A 15 48.889 -88.889 -1.733 1.00 15.27 C ATOM 245 H LEU A 15 47.213 -87.684 2.175 1.00 0.00 H ATOM 246 HA LEU A 15 48.522 -89.918 0.717 1.00 0.00 H ATOM 247 HB2 LEU A 15 49.601 -87.127 1.152 1.00 0.00 H ATOM 248 HB3 LEU A 15 50.473 -88.454 0.392 1.00 0.00 H ATOM 249 HG LEU A 15 47.825 -87.375 -0.623 1.00 0.00 H ATOM 250 HD11 LEU A 15 49.711 -85.706 -0.704 1.00 0.00 H ATOM 251 HD12 LEU A 15 49.079 -86.153 -2.288 1.00 0.00 H ATOM 252 HD13 LEU A 15 50.600 -86.842 -1.719 1.00 0.00 H ATOM 253 HD21 LEU A 15 48.061 -89.545 -1.511 1.00 0.00 H ATOM 254 HD22 LEU A 15 49.817 -89.425 -1.604 1.00 0.00 H ATOM 255 HD23 LEU A 15 48.811 -88.554 -2.759 1.00 0.00 H ATOM 256 N GLU A 16 50.152 -90.414 2.595 1.00 11.04 N ATOM 257 CA GLU A 16 50.936 -90.800 3.769 1.00 11.50 C ATOM 258 C GLU A 16 52.335 -90.226 3.554 1.00 10.13 C ATOM 259 O GLU A 16 52.982 -90.514 2.547 1.00 9.83 O ATOM 260 CB GLU A 16 50.978 -92.339 3.931 1.00 17.22 C ATOM 261 CG GLU A 16 50.034 -92.790 5.053 1.00 23.33 C ATOM 262 CD GLU A 16 50.586 -92.358 6.407 1.00 26.99 C ATOM 263 OE1 GLU A 16 51.775 -92.093 6.483 1.00 28.86 O ATOM 264 OE2 GLU A 16 49.815 -92.307 7.350 1.00 28.90 O ATOM 265 H GLU A 16 50.290 -90.885 1.745 1.00 0.00 H ATOM 266 HA GLU A 16 50.504 -90.334 4.648 1.00 0.00 H ATOM 267 HB2 GLU A 16 50.671 -92.811 3.009 1.00 0.00 H ATOM 268 HB3 GLU A 16 51.985 -92.656 4.166 1.00 0.00 H ATOM 269 HG2 GLU A 16 49.062 -92.343 4.903 1.00 0.00 H ATOM 270 HG3 GLU A 16 49.940 -93.866 5.032 1.00 0.00 H ATOM 271 N VAL A 17 52.789 -89.390 4.488 1.00 8.99 N ATOM 272 CA VAL A 17 54.102 -88.756 4.367 1.00 8.85 C ATOM 273 C VAL A 17 54.824 -88.704 5.705 1.00 8.04 C ATOM 274 O VAL A 17 54.229 -88.891 6.766 1.00 8.99 O ATOM 275 CB VAL A 17 53.935 -87.326 3.854 1.00 9.78 C ATOM 276 CG1 VAL A 17 53.310 -87.333 2.459 1.00 12.05 C ATOM 277 CG2 VAL A 17 53.030 -86.557 4.820 1.00 10.54 C ATOM 278 H VAL A 17 52.231 -89.191 5.268 1.00 0.00 H ATOM 279 HA VAL A 17 54.709 -89.309 3.664 1.00 0.00 H ATOM 280 HB VAL A 17 54.902 -86.846 3.810 1.00 0.00 H ATOM 281 HG11 VAL A 17 53.360 -86.341 2.037 1.00 0.00 H ATOM 282 HG12 VAL A 17 52.278 -87.644 2.528 1.00 0.00 H ATOM 283 HG13 VAL A 17 53.851 -88.021 1.826 1.00 0.00 H ATOM 284 HG21 VAL A 17 53.539 -86.427 5.764 1.00 0.00 H ATOM 285 HG22 VAL A 17 52.117 -87.113 4.977 1.00 0.00 H ATOM 286 HG23 VAL A 17 52.795 -85.589 4.401 1.00 0.00 H ATOM 287 N GLU A 18 56.114 -88.391 5.624 1.00 7.29 N ATOM 288 CA GLU A 18 56.961 -88.240 6.808 1.00 7.08 C ATOM 289 C GLU A 18 57.470 -86.794 6.827 1.00 6.45 C ATOM 290 O GLU A 18 57.614 -86.198 5.759 1.00 5.28 O ATOM 291 CB GLU A 18 58.139 -89.215 6.743 1.00 10.28 C ATOM 292 CG GLU A 18 57.627 -90.653 6.857 1.00 12.65 C ATOM 293 CD GLU A 18 57.266 -90.964 8.306 1.00 14.15 C ATOM 294 OE1 GLU A 18 58.103 -90.743 9.165 1.00 14.33 O ATOM 295 OE2 GLU A 18 56.157 -91.420 8.535 1.00 18.17 O ATOM 296 H GLU A 18 56.505 -88.224 4.737 1.00 0.00 H ATOM 297 HA GLU A 18 56.369 -88.438 7.685 1.00 0.00 H ATOM 298 HB2 GLU A 18 58.659 -89.093 5.802 1.00 0.00 H ATOM 299 HB3 GLU A 18 58.820 -89.006 7.553 1.00 0.00 H ATOM 300 HG2 GLU A 18 56.752 -90.773 6.235 1.00 0.00 H ATOM 301 HG3 GLU A 18 58.397 -91.334 6.527 1.00 0.00 H ATOM 302 N PRO A 19 57.735 -86.186 7.966 1.00 7.24 N ATOM 303 CA PRO A 19 58.209 -84.778 7.976 1.00 7.07 C ATOM 304 C PRO A 19 59.494 -84.567 7.175 1.00 6.65 C ATOM 305 O PRO A 19 59.772 -83.455 6.722 1.00 6.37 O ATOM 306 CB PRO A 19 58.415 -84.419 9.462 1.00 7.61 C ATOM 307 CG PRO A 19 57.629 -85.458 10.208 1.00 8.16 C ATOM 308 CD PRO A 19 57.626 -86.722 9.333 1.00 7.49 C ATOM 309 HA PRO A 19 57.430 -84.141 7.578 1.00 0.00 H ATOM 310 HB2 PRO A 19 59.465 -84.479 9.727 1.00 0.00 H ATOM 311 HB3 PRO A 19 58.029 -83.433 9.677 1.00 0.00 H ATOM 312 HG2 PRO A 19 58.075 -85.671 11.171 1.00 0.00 H ATOM 313 HG3 PRO A 19 56.610 -85.122 10.341 1.00 0.00 H ATOM 314 HD2 PRO A 19 58.480 -87.354 9.542 1.00 0.00 H ATOM 315 HD3 PRO A 19 56.701 -87.256 9.452 1.00 0.00 H ATOM 316 N SER A 20 60.285 -85.631 7.023 1.00 6.80 N ATOM 317 CA SER A 20 61.550 -85.540 6.298 1.00 6.28 C ATOM 318 C SER A 20 61.360 -85.728 4.797 1.00 8.45 C ATOM 319 O SER A 20 62.321 -85.625 4.034 1.00 7.26 O ATOM 320 CB SER A 20 62.540 -86.575 6.831 1.00 8.57 C ATOM 321 OG SER A 20 63.865 -86.127 6.577 1.00 11.13 O ATOM 322 H SER A 20 60.021 -86.487 7.422 1.00 0.00 H ATOM 323 HA SER A 20 61.972 -84.558 6.463 1.00 0.00 H ATOM 324 HB2 SER A 20 62.403 -86.683 7.891 1.00 0.00 H ATOM 325 HB3 SER A 20 62.373 -87.528 6.347 1.00 0.00 H ATOM 326 HG SER A 20 64.454 -86.880 6.661 1.00 0.00 H ATOM 327 N ASP A 21 60.128 -85.977 4.359 1.00 7.50 N ATOM 328 CA ASP A 21 59.875 -86.136 2.934 1.00 7.70 C ATOM 329 C ASP A 21 60.036 -84.779 2.279 1.00 7.08 C ATOM 330 O ASP A 21 59.658 -83.738 2.833 1.00 8.11 O ATOM 331 CB ASP A 21 58.453 -86.664 2.703 1.00 11.00 C ATOM 332 CG ASP A 21 58.388 -88.164 2.982 1.00 15.32 C ATOM 333 OD1 ASP A 21 59.434 -88.792 3.012 1.00 18.03 O ATOM 334 OD2 ASP A 21 57.290 -88.663 3.164 1.00 14.36 O ATOM 335 H ASP A 21 59.372 -86.011 4.981 1.00 0.00 H ATOM 336 HA ASP A 21 60.589 -86.832 2.518 1.00 0.00 H ATOM 337 HB2 ASP A 21 57.773 -86.153 3.369 1.00 0.00 H ATOM 338 HB3 ASP A 21 58.162 -86.475 1.680 1.00 0.00 H ATOM 339 N THR A 22 60.575 -84.822 1.060 1.00 5.37 N ATOM 340 CA THR A 22 60.763 -83.623 0.269 1.00 6.01 C ATOM 341 C THR A 22 59.499 -83.327 -0.520 1.00 8.01 C ATOM 342 O THR A 22 58.711 -84.222 -0.812 1.00 8.11 O ATOM 343 CB THR A 22 61.914 -83.782 -0.719 1.00 8.92 C ATOM 344 OG1 THR A 22 61.593 -84.797 -1.655 1.00 10.22 O ATOM 345 CG2 THR A 22 63.218 -84.134 -0.003 1.00 9.65 C ATOM 346 H THR A 22 60.827 -85.688 0.678 1.00 0.00 H ATOM 347 HA THR A 22 60.982 -82.804 0.917 1.00 0.00 H ATOM 348 HB THR A 22 62.044 -82.850 -1.246 1.00 0.00 H ATOM 349 HG1 THR A 22 61.529 -84.392 -2.523 1.00 0.00 H ATOM 350 HG21 THR A 22 63.063 -85.001 0.622 1.00 0.00 H ATOM 351 HG22 THR A 22 63.529 -83.300 0.609 1.00 0.00 H ATOM 352 HG23 THR A 22 63.984 -84.349 -0.734 1.00 0.00 H ATOM 353 N ILE A 23 59.339 -82.074 -0.888 1.00 8.32 N ATOM 354 CA ILE A 23 58.196 -81.653 -1.682 1.00 9.92 C ATOM 355 C ILE A 23 58.204 -82.404 -3.013 1.00 10.01 C ATOM 356 O ILE A 23 57.155 -82.825 -3.496 1.00 8.71 O ATOM 357 CB ILE A 23 58.264 -80.138 -1.871 1.00 10.78 C ATOM 358 CG1 ILE A 23 58.085 -79.425 -0.518 1.00 11.38 C ATOM 359 CG2 ILE A 23 57.200 -79.675 -2.869 1.00 10.90 C ATOM 360 CD1 ILE A 23 56.748 -79.782 0.137 1.00 12.30 C ATOM 361 H ILE A 23 60.019 -81.411 -0.627 1.00 0.00 H ATOM 362 HA ILE A 23 57.282 -81.908 -1.173 1.00 0.00 H ATOM 363 HB ILE A 23 59.231 -79.894 -2.259 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.889 -79.725 0.129 1.00 0.00 H ATOM 365 HG13 ILE A 23 58.134 -78.358 -0.659 1.00 0.00 H ATOM 366 HG21 ILE A 23 57.449 -80.039 -3.855 1.00 0.00 H ATOM 367 HG22 ILE A 23 57.165 -78.596 -2.882 1.00 0.00 H ATOM 368 HG23 ILE A 23 56.237 -80.064 -2.574 1.00 0.00 H ATOM 369 HD11 ILE A 23 56.443 -78.973 0.786 1.00 0.00 H ATOM 370 HD12 ILE A 23 56.869 -80.679 0.717 1.00 0.00 H ATOM 371 HD13 ILE A 23 55.993 -79.940 -0.618 1.00 0.00 H ATOM 372 N GLU A 24 59.391 -82.599 -3.591 1.00 9.54 N ATOM 373 CA GLU A 24 59.499 -83.341 -4.848 1.00 11.81 C ATOM 374 C GLU A 24 58.956 -84.756 -4.641 1.00 11.14 C ATOM 375 O GLU A 24 58.285 -85.298 -5.513 1.00 10.62 O ATOM 376 CB GLU A 24 60.954 -83.401 -5.321 1.00 19.24 C ATOM 377 CG GLU A 24 61.029 -84.117 -6.674 1.00 27.76 C ATOM 378 CD GLU A 24 62.476 -84.180 -7.151 1.00 32.92 C ATOM 379 OE1 GLU A 24 63.333 -83.668 -6.451 1.00 34.80 O ATOM 380 OE2 GLU A 24 62.705 -84.740 -8.211 1.00 36.51 O ATOM 381 H GLU A 24 60.203 -82.264 -3.155 1.00 0.00 H ATOM 382 HA GLU A 24 58.892 -82.841 -5.588 1.00 0.00 H ATOM 383 HB2 GLU A 24 61.341 -82.399 -5.421 1.00 0.00 H ATOM 384 HB3 GLU A 24 61.545 -83.943 -4.598 1.00 0.00 H ATOM 385 HG2 GLU A 24 60.643 -85.121 -6.574 1.00 0.00 H ATOM 386 HG3 GLU A 24 60.438 -83.576 -7.398 1.00 0.00 H ATOM 387 N ASN A 25 59.246 -85.345 -3.481 1.00 9.43 N ATOM 388 CA ASN A 25 58.750 -86.695 -3.205 1.00 10.96 C ATOM 389 C ASN A 25 57.225 -86.668 -3.124 1.00 9.68 C ATOM 390 O ASN A 25 56.557 -87.568 -3.625 1.00 9.33 O ATOM 391 CB ASN A 25 59.321 -87.252 -1.890 1.00 16.78 C ATOM 392 CG ASN A 25 60.788 -87.652 -2.055 1.00 22.31 C ATOM 393 OD1 ASN A 25 61.662 -87.092 -1.397 1.00 25.66 O ATOM 394 ND2 ASN A 25 61.112 -88.617 -2.875 1.00 24.70 N ATOM 395 H ASN A 25 59.789 -84.866 -2.810 1.00 0.00 H ATOM 396 HA ASN A 25 59.035 -87.340 -4.021 1.00 0.00 H ATOM 397 HB2 ASN A 25 59.236 -86.495 -1.126 1.00 0.00 H ATOM 398 HB3 ASN A 25 58.746 -88.122 -1.604 1.00 0.00 H ATOM 399 HD21 ASN A 25 60.419 -89.087 -3.380 1.00 0.00 H ATOM 400 HD22 ASN A 25 62.053 -88.869 -2.984 1.00 0.00 H ATOM 401 N VAL A 26 56.680 -85.626 -2.497 1.00 6.52 N ATOM 402 CA VAL A 26 55.230 -85.504 -2.375 1.00 5.53 C ATOM 403 C VAL A 26 54.605 -85.385 -3.762 1.00 4.42 C ATOM 404 O VAL A 26 53.599 -86.037 -4.048 1.00 3.40 O ATOM 405 CB VAL A 26 54.845 -84.303 -1.509 1.00 3.86 C ATOM 406 CG1 VAL A 26 53.328 -84.099 -1.552 1.00 7.25 C ATOM 407 CG2 VAL A 26 55.298 -84.543 -0.068 1.00 8.12 C ATOM 408 H VAL A 26 57.262 -84.932 -2.118 1.00 0.00 H ATOM 409 HA VAL A 26 54.828 -86.410 -1.951 1.00 0.00 H ATOM 410 HB VAL A 26 55.330 -83.418 -1.894 1.00 0.00 H ATOM 411 HG11 VAL A 26 52.833 -85.052 -1.441 1.00 0.00 H ATOM 412 HG12 VAL A 26 53.050 -83.657 -2.497 1.00 0.00 H ATOM 413 HG13 VAL A 26 53.029 -83.443 -0.747 1.00 0.00 H ATOM 414 HG21 VAL A 26 55.265 -83.614 0.478 1.00 0.00 H ATOM 415 HG22 VAL A 26 56.307 -84.927 -0.067 1.00 0.00 H ATOM 416 HG23 VAL A 26 54.640 -85.260 0.400 1.00 0.00 H ATOM 417 N LYS A 27 55.205 -84.567 -4.639 1.00 2.64 N ATOM 418 CA LYS A 27 54.692 -84.406 -5.993 1.00 4.14 C ATOM 419 C LYS A 27 54.706 -85.759 -6.703 1.00 5.58 C ATOM 420 O LYS A 27 53.788 -86.088 -7.450 1.00 4.11 O ATOM 421 CB LYS A 27 55.575 -83.456 -6.808 1.00 3.97 C ATOM 422 CG LYS A 27 55.502 -82.000 -6.295 1.00 7.45 C ATOM 423 CD LYS A 27 55.562 -81.041 -7.502 1.00 9.02 C ATOM 424 CE LYS A 27 55.988 -79.640 -7.040 1.00 12.90 C ATOM 425 NZ LYS A 27 55.039 -79.151 -6.001 1.00 15.47 N ATOM 426 H LYS A 27 56.006 -84.075 -4.377 1.00 0.00 H ATOM 427 HA LYS A 27 53.684 -84.023 -5.958 1.00 0.00 H ATOM 428 HB2 LYS A 27 56.600 -83.800 -6.765 1.00 0.00 H ATOM 429 HB3 LYS A 27 55.239 -83.498 -7.834 1.00 0.00 H ATOM 430 HG2 LYS A 27 54.577 -81.806 -5.775 1.00 0.00 H ATOM 431 HG3 LYS A 27 56.360 -81.758 -5.679 1.00 0.00 H ATOM 432 HD2 LYS A 27 56.277 -81.409 -8.223 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.591 -80.984 -7.959 1.00 0.00 H ATOM 434 HE2 LYS A 27 56.985 -79.686 -6.623 1.00 0.00 H ATOM 435 HE3 LYS A 27 55.981 -78.965 -7.882 1.00 0.00 H ATOM 436 HZ1 LYS A 27 54.090 -79.530 -6.191 1.00 0.00 H ATOM 437 HZ2 LYS A 27 55.009 -78.111 -6.022 1.00 0.00 H ATOM 438 HZ3 LYS A 27 55.357 -79.470 -5.065 1.00 0.00 H ATOM 439 N ALA A 28 55.770 -86.525 -6.472 1.00 6.61 N ATOM 440 CA ALA A 28 55.910 -87.830 -7.107 1.00 7.74 C ATOM 441 C ALA A 28 54.790 -88.766 -6.665 1.00 9.17 C ATOM 442 O ALA A 28 54.266 -89.539 -7.466 1.00 11.45 O ATOM 443 CB ALA A 28 57.276 -88.442 -6.791 1.00 7.68 C ATOM 444 H ALA A 28 56.478 -86.202 -5.879 1.00 0.00 H ATOM 445 HA ALA A 28 55.836 -87.695 -8.177 1.00 0.00 H ATOM 446 HB1 ALA A 28 57.274 -89.487 -7.063 1.00 0.00 H ATOM 447 HB2 ALA A 28 57.477 -88.345 -5.734 1.00 0.00 H ATOM 448 HB3 ALA A 28 58.040 -87.925 -7.352 1.00 0.00 H ATOM 449 N LYS A 29 54.416 -88.679 -5.398 1.00 8.96 N ATOM 450 CA LYS A 29 53.338 -89.509 -4.874 1.00 7.90 C ATOM 451 C LYS A 29 52.019 -89.127 -5.547 1.00 6.92 C ATOM 452 O LYS A 29 51.225 -89.993 -5.904 1.00 6.87 O ATOM 453 CB LYS A 29 53.219 -89.314 -3.362 1.00 10.28 C ATOM 454 CG LYS A 29 54.428 -89.939 -2.665 1.00 14.94 C ATOM 455 CD LYS A 29 54.325 -89.696 -1.155 1.00 19.69 C ATOM 456 CE LYS A 29 55.496 -90.373 -0.421 1.00 22.63 C ATOM 457 NZ LYS A 29 55.071 -91.727 0.033 1.00 24.98 N ATOM 458 H LYS A 29 54.858 -88.031 -4.809 1.00 0.00 H ATOM 459 HA LYS A 29 53.552 -90.544 -5.090 1.00 0.00 H ATOM 460 HB2 LYS A 29 53.177 -88.258 -3.136 1.00 0.00 H ATOM 461 HB3 LYS A 29 52.316 -89.791 -3.011 1.00 0.00 H ATOM 462 HG2 LYS A 29 54.446 -91.002 -2.859 1.00 0.00 H ATOM 463 HG3 LYS A 29 55.334 -89.489 -3.040 1.00 0.00 H ATOM 464 HD2 LYS A 29 54.348 -88.631 -0.966 1.00 0.00 H ATOM 465 HD3 LYS A 29 53.393 -90.102 -0.791 1.00 0.00 H ATOM 466 HE2 LYS A 29 56.348 -90.466 -1.081 1.00 0.00 H ATOM 467 HE3 LYS A 29 55.775 -89.780 0.439 1.00 0.00 H ATOM 468 HZ1 LYS A 29 55.051 -92.375 -0.780 1.00 0.00 H ATOM 469 HZ2 LYS A 29 54.121 -91.668 0.453 1.00 0.00 H ATOM 470 HZ3 LYS A 29 55.743 -92.083 0.741 1.00 0.00 H ATOM 471 N ILE A 30 51.818 -87.820 -5.767 1.00 4.57 N ATOM 472 CA ILE A 30 50.619 -87.330 -6.450 1.00 5.58 C ATOM 473 C ILE A 30 50.612 -87.832 -7.897 1.00 7.26 C ATOM 474 O ILE A 30 49.569 -88.221 -8.412 1.00 9.46 O ATOM 475 CB ILE A 30 50.550 -85.799 -6.380 1.00 5.36 C ATOM 476 CG1 ILE A 30 50.251 -85.410 -4.920 1.00 2.94 C ATOM 477 CG2 ILE A 30 49.441 -85.278 -7.312 1.00 2.78 C ATOM 478 CD1 ILE A 30 50.079 -83.896 -4.785 1.00 2.00 C ATOM 479 H ILE A 30 52.503 -87.177 -5.485 1.00 0.00 H ATOM 480 HA ILE A 30 49.731 -87.733 -5.976 1.00 0.00 H ATOM 481 HB ILE A 30 51.502 -85.385 -6.674 1.00 0.00 H ATOM 482 HG12 ILE A 30 49.340 -85.895 -4.602 1.00 0.00 H ATOM 483 HG13 ILE A 30 51.073 -85.733 -4.298 1.00 0.00 H ATOM 484 HG21 ILE A 30 49.706 -85.478 -8.339 1.00 0.00 H ATOM 485 HG22 ILE A 30 49.320 -84.214 -7.183 1.00 0.00 H ATOM 486 HG23 ILE A 30 48.512 -85.776 -7.079 1.00 0.00 H ATOM 487 HD11 ILE A 30 50.249 -83.606 -3.759 1.00 0.00 H ATOM 488 HD12 ILE A 30 49.071 -83.626 -5.073 1.00 0.00 H ATOM 489 HD13 ILE A 30 50.786 -83.392 -5.426 1.00 0.00 H ATOM 490 N GLN A 31 51.773 -87.837 -8.545 1.00 7.06 N ATOM 491 CA GLN A 31 51.871 -88.314 -9.927 1.00 8.67 C ATOM 492 C GLN A 31 51.428 -89.770 -9.998 1.00 10.90 C ATOM 493 O GLN A 31 50.709 -90.179 -10.910 1.00 9.63 O ATOM 494 CB GLN A 31 53.329 -88.203 -10.388 1.00 9.12 C ATOM 495 CG GLN A 31 53.477 -88.733 -11.819 1.00 10.76 C ATOM 496 CD GLN A 31 54.911 -88.530 -12.300 1.00 13.78 C ATOM 497 OE1 GLN A 31 55.746 -88.005 -11.563 1.00 14.48 O ATOM 498 NE2 GLN A 31 55.246 -88.910 -13.503 1.00 14.76 N ATOM 499 H GLN A 31 52.585 -87.522 -8.094 1.00 0.00 H ATOM 500 HA GLN A 31 51.238 -87.708 -10.557 1.00 0.00 H ATOM 501 HB2 GLN A 31 53.633 -87.166 -10.364 1.00 0.00 H ATOM 502 HB3 GLN A 31 53.956 -88.777 -9.723 1.00 0.00 H ATOM 503 HG2 GLN A 31 53.242 -89.786 -11.837 1.00 0.00 H ATOM 504 HG3 GLN A 31 52.804 -88.202 -12.476 1.00 0.00 H ATOM 505 HE21 GLN A 31 54.579 -89.322 -14.091 1.00 0.00 H ATOM 506 HE22 GLN A 31 56.166 -88.782 -13.819 1.00 0.00 H ATOM 507 N ASP A 32 51.898 -90.541 -9.042 1.00 10.93 N ATOM 508 CA ASP A 32 51.582 -91.961 -9.007 1.00 14.01 C ATOM 509 C ASP A 32 50.072 -92.172 -8.902 1.00 14.04 C ATOM 510 O ASP A 32 49.516 -93.086 -9.510 1.00 13.39 O ATOM 511 CB ASP A 32 52.251 -92.605 -7.792 1.00 18.01 C ATOM 512 CG ASP A 32 53.763 -92.650 -7.985 1.00 24.33 C ATOM 513 OD1 ASP A 32 54.201 -92.555 -9.120 1.00 26.29 O ATOM 514 OD2 ASP A 32 54.462 -92.780 -6.993 1.00 25.17 O ATOM 515 H ASP A 32 52.496 -90.151 -8.363 1.00 0.00 H ATOM 516 HA ASP A 32 51.949 -92.433 -9.906 1.00 0.00 H ATOM 517 HB2 ASP A 32 52.008 -92.021 -6.918 1.00 0.00 H ATOM 518 HB3 ASP A 32 51.877 -93.613 -7.682 1.00 0.00 H ATOM 519 N LYS A 33 49.427 -91.351 -8.075 1.00 14.22 N ATOM 520 CA LYS A 33 47.990 -91.479 -7.830 1.00 14.00 C ATOM 521 C LYS A 33 47.101 -90.826 -8.903 1.00 12.37 C ATOM 522 O LYS A 33 46.029 -91.350 -9.206 1.00 12.17 O ATOM 523 CB LYS A 33 47.636 -90.836 -6.485 1.00 18.62 C ATOM 524 CG LYS A 33 48.468 -91.457 -5.333 1.00 24.00 C ATOM 525 CD LYS A 33 47.561 -91.748 -4.130 1.00 27.61 C ATOM 526 CE LYS A 33 48.385 -92.332 -2.982 1.00 27.64 C ATOM 527 NZ LYS A 33 49.616 -91.517 -2.781 1.00 30.06 N ATOM 528 H LYS A 33 49.936 -90.674 -7.581 1.00 0.00 H ATOM 529 HA LYS A 33 47.738 -92.526 -7.798 1.00 0.00 H ATOM 530 HB2 LYS A 33 47.839 -89.778 -6.576 1.00 0.00 H ATOM 531 HB3 LYS A 33 46.583 -90.976 -6.294 1.00 0.00 H ATOM 532 HG2 LYS A 33 48.929 -92.379 -5.660 1.00 0.00 H ATOM 533 HG3 LYS A 33 49.236 -90.763 -5.031 1.00 0.00 H ATOM 534 HD2 LYS A 33 47.090 -90.832 -3.806 1.00 0.00 H ATOM 535 HD3 LYS A 33 46.802 -92.458 -4.423 1.00 0.00 H ATOM 536 HE2 LYS A 33 47.794 -92.316 -2.078 1.00 0.00 H ATOM 537 HE3 LYS A 33 48.660 -93.349 -3.217 1.00 0.00 H ATOM 538 HZ1 LYS A 33 50.421 -91.984 -3.243 1.00 0.00 H ATOM 539 HZ2 LYS A 33 49.806 -91.423 -1.762 1.00 0.00 H ATOM 540 HZ3 LYS A 33 49.480 -90.574 -3.198 1.00 0.00 H ATOM 541 N GLU A 34 47.482 -89.644 -9.401 1.00 10.11 N ATOM 542 CA GLU A 34 46.623 -88.899 -10.349 1.00 10.07 C ATOM 543 C GLU A 34 47.142 -88.787 -11.789 1.00 9.32 C ATOM 544 O GLU A 34 46.383 -88.450 -12.698 1.00 11.61 O ATOM 545 CB GLU A 34 46.404 -87.500 -9.758 1.00 14.77 C ATOM 546 CG GLU A 34 45.567 -87.630 -8.478 1.00 18.75 C ATOM 547 CD GLU A 34 44.129 -88.008 -8.823 1.00 22.28 C ATOM 548 OE1 GLU A 34 43.738 -87.793 -9.959 1.00 21.95 O ATOM 549 OE2 GLU A 34 43.441 -88.504 -7.947 1.00 25.19 O ATOM 550 H GLU A 34 48.307 -89.227 -9.069 1.00 0.00 H ATOM 551 HA GLU A 34 45.657 -89.380 -10.396 1.00 0.00 H ATOM 552 HB2 GLU A 34 47.365 -87.066 -9.513 1.00 0.00 H ATOM 553 HB3 GLU A 34 45.900 -86.882 -10.483 1.00 0.00 H ATOM 554 HG2 GLU A 34 46.016 -88.427 -7.902 1.00 0.00 H ATOM 555 HG3 GLU A 34 45.583 -86.699 -7.933 1.00 0.00 H ATOM 556 N GLY A 35 48.414 -89.096 -12.002 1.00 7.22 N ATOM 557 CA GLY A 35 48.984 -89.051 -13.353 1.00 6.29 C ATOM 558 C GLY A 35 49.377 -87.635 -13.792 1.00 6.93 C ATOM 559 O GLY A 35 49.681 -87.397 -14.961 1.00 7.41 O ATOM 560 H GLY A 35 48.986 -89.379 -11.255 1.00 0.00 H ATOM 561 HA2 GLY A 35 49.860 -89.679 -13.374 1.00 0.00 H ATOM 562 HA3 GLY A 35 48.257 -89.430 -14.058 1.00 0.00 H ATOM 563 N ILE A 36 49.360 -86.709 -12.845 1.00 5.86 N ATOM 564 CA ILE A 36 49.711 -85.315 -13.133 1.00 6.07 C ATOM 565 C ILE A 36 51.241 -85.135 -13.056 1.00 6.36 C ATOM 566 O ILE A 36 51.813 -85.327 -11.983 1.00 6.18 O ATOM 567 CB ILE A 36 49.052 -84.405 -12.088 1.00 7.47 C ATOM 568 CG1 ILE A 36 47.538 -84.698 -11.989 1.00 8.52 C ATOM 569 CG2 ILE A 36 49.257 -82.939 -12.493 1.00 7.36 C ATOM 570 CD1 ILE A 36 47.017 -84.254 -10.618 1.00 9.49 C ATOM 571 H ILE A 36 49.092 -86.957 -11.932 1.00 0.00 H ATOM 572 HA ILE A 36 49.344 -85.044 -14.104 1.00 0.00 H ATOM 573 HB ILE A 36 49.518 -84.582 -11.132 1.00 0.00 H ATOM 574 HG12 ILE A 36 47.010 -84.162 -12.765 1.00 0.00 H ATOM 575 HG13 ILE A 36 47.359 -85.755 -12.106 1.00 0.00 H ATOM 576 HG21 ILE A 36 48.672 -82.725 -13.375 1.00 0.00 H ATOM 577 HG22 ILE A 36 50.300 -82.760 -12.703 1.00 0.00 H ATOM 578 HG23 ILE A 36 48.937 -82.296 -11.687 1.00 0.00 H ATOM 579 HD11 ILE A 36 47.570 -84.759 -9.840 1.00 0.00 H ATOM 580 HD12 ILE A 36 45.969 -84.501 -10.533 1.00 0.00 H ATOM 581 HD13 ILE A 36 47.143 -83.186 -10.514 1.00 0.00 H ATOM 582 N PRO A 37 51.934 -84.780 -14.132 1.00 8.65 N ATOM 583 CA PRO A 37 53.421 -84.605 -14.067 1.00 9.18 C ATOM 584 C PRO A 37 53.847 -83.516 -13.048 1.00 9.85 C ATOM 585 O PRO A 37 53.180 -82.487 -12.937 1.00 8.51 O ATOM 586 CB PRO A 37 53.834 -84.228 -15.503 1.00 11.42 C ATOM 587 CG PRO A 37 52.676 -84.619 -16.370 1.00 9.27 C ATOM 588 CD PRO A 37 51.423 -84.526 -15.494 1.00 8.33 C ATOM 589 HA PRO A 37 53.843 -85.542 -13.788 1.00 0.00 H ATOM 590 HB2 PRO A 37 54.012 -83.160 -15.576 1.00 0.00 H ATOM 591 HB3 PRO A 37 54.720 -84.773 -15.797 1.00 0.00 H ATOM 592 HG2 PRO A 37 52.597 -83.952 -17.219 1.00 0.00 H ATOM 593 HG3 PRO A 37 52.796 -85.638 -16.714 1.00 0.00 H ATOM 594 HD2 PRO A 37 50.979 -83.540 -15.554 1.00 0.00 H ATOM 595 HD3 PRO A 37 50.717 -85.287 -15.783 1.00 0.00 H ATOM 596 N PRO A 38 54.931 -83.719 -12.297 1.00 8.71 N ATOM 597 CA PRO A 38 55.409 -82.718 -11.273 1.00 9.08 C ATOM 598 C PRO A 38 55.677 -81.304 -11.823 1.00 9.28 C ATOM 599 O PRO A 38 55.525 -80.329 -11.087 1.00 6.50 O ATOM 600 CB PRO A 38 56.718 -83.323 -10.738 1.00 10.31 C ATOM 601 CG PRO A 38 56.618 -84.782 -11.014 1.00 10.81 C ATOM 602 CD PRO A 38 55.818 -84.912 -12.308 1.00 12.00 C ATOM 603 HA PRO A 38 54.673 -82.622 -10.499 1.00 0.00 H ATOM 604 HB2 PRO A 38 57.572 -82.902 -11.258 1.00 0.00 H ATOM 605 HB3 PRO A 38 56.809 -83.151 -9.679 1.00 0.00 H ATOM 606 HG2 PRO A 38 57.605 -85.213 -11.135 1.00 0.00 H ATOM 607 HG3 PRO A 38 56.089 -85.278 -10.211 1.00 0.00 H ATOM 608 HD2 PRO A 38 56.479 -84.896 -13.166 1.00 0.00 H ATOM 609 HD3 PRO A 38 55.243 -85.819 -12.282 1.00 0.00 H ATOM 610 N ASP A 39 56.101 -81.175 -13.071 1.00 11.20 N ATOM 611 CA ASP A 39 56.403 -79.846 -13.614 1.00 14.96 C ATOM 612 C ASP A 39 55.145 -79.010 -13.843 1.00 13.99 C ATOM 613 O ASP A 39 55.231 -77.793 -14.009 1.00 13.75 O ATOM 614 CB ASP A 39 57.218 -79.961 -14.907 1.00 24.16 C ATOM 615 CG ASP A 39 58.629 -80.456 -14.602 1.00 31.06 C ATOM 616 OD1 ASP A 39 59.050 -80.332 -13.464 1.00 35.55 O ATOM 617 OD2 ASP A 39 59.270 -80.953 -15.514 1.00 34.22 O ATOM 618 H ASP A 39 56.240 -81.977 -13.624 1.00 0.00 H ATOM 619 HA ASP A 39 57.011 -79.339 -12.879 1.00 0.00 H ATOM 620 HB2 ASP A 39 56.735 -80.660 -15.575 1.00 0.00 H ATOM 621 HB3 ASP A 39 57.268 -78.974 -15.343 1.00 0.00 H ATOM 622 N GLN A 40 53.979 -79.654 -13.862 1.00 11.60 N ATOM 623 CA GLN A 40 52.720 -78.933 -14.086 1.00 10.76 C ATOM 624 C GLN A 40 51.974 -78.667 -12.778 1.00 8.01 C ATOM 625 O GLN A 40 50.857 -78.149 -12.788 1.00 8.96 O ATOM 626 CB GLN A 40 51.818 -79.725 -15.038 1.00 11.14 C ATOM 627 CG GLN A 40 52.475 -79.812 -16.417 1.00 14.85 C ATOM 628 CD GLN A 40 52.537 -78.436 -17.072 1.00 16.11 C ATOM 629 OE1 GLN A 40 51.509 -77.886 -17.463 1.00 20.52 O ATOM 630 NE2 GLN A 40 53.692 -77.844 -17.216 1.00 18.16 N ATOM 631 H GLN A 40 53.961 -80.621 -13.708 1.00 0.00 H ATOM 632 HA GLN A 40 52.941 -77.983 -14.553 1.00 0.00 H ATOM 633 HB2 GLN A 40 51.671 -80.726 -14.657 1.00 0.00 H ATOM 634 HB3 GLN A 40 50.864 -79.230 -15.120 1.00 0.00 H ATOM 635 HG2 GLN A 40 53.476 -80.200 -16.309 1.00 0.00 H ATOM 636 HG3 GLN A 40 51.899 -80.477 -17.043 1.00 0.00 H ATOM 637 HE21 GLN A 40 54.510 -78.285 -16.905 1.00 0.00 H ATOM 638 HE22 GLN A 40 53.741 -76.960 -17.636 1.00 0.00 H ATOM 639 N GLN A 41 52.577 -79.055 -11.661 1.00 6.52 N ATOM 640 CA GLN A 41 51.939 -78.888 -10.348 1.00 3.87 C ATOM 641 C GLN A 41 52.571 -77.788 -9.491 1.00 4.79 C ATOM 642 O GLN A 41 53.793 -77.670 -9.403 1.00 6.34 O ATOM 643 CB GLN A 41 52.062 -80.197 -9.569 1.00 4.20 C ATOM 644 CG GLN A 41 51.178 -81.276 -10.181 1.00 3.20 C ATOM 645 CD GLN A 41 51.259 -82.522 -9.308 1.00 4.89 C ATOM 646 OE1 GLN A 41 50.387 -83.384 -9.366 1.00 5.21 O ATOM 647 NE2 GLN A 41 52.263 -82.659 -8.488 1.00 7.13 N ATOM 648 H GLN A 41 53.456 -79.488 -11.728 1.00 0.00 H ATOM 649 HA GLN A 41 50.888 -78.672 -10.476 1.00 0.00 H ATOM 650 HB2 GLN A 41 53.086 -80.525 -9.607 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.774 -80.041 -8.539 1.00 0.00 H ATOM 652 HG2 GLN A 41 50.157 -80.930 -10.230 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.533 -81.515 -11.171 1.00 0.00 H ATOM 654 HE21 GLN A 41 52.952 -81.965 -8.437 1.00 0.00 H ATOM 655 HE22 GLN A 41 52.329 -83.455 -7.924 1.00 0.00 H ATOM 656 N ARG A 42 51.706 -77.037 -8.803 1.00 5.73 N ATOM 657 CA ARG A 42 52.133 -75.991 -7.869 1.00 6.97 C ATOM 658 C ARG A 42 51.458 -76.256 -6.521 1.00 7.15 C ATOM 659 O ARG A 42 50.235 -76.321 -6.441 1.00 7.33 O ATOM 660 CB ARG A 42 51.739 -74.588 -8.368 1.00 13.23 C ATOM 661 CG ARG A 42 52.817 -74.037 -9.303 1.00 21.27 C ATOM 662 CD ARG A 42 52.409 -72.643 -9.784 1.00 26.14 C ATOM 663 NE ARG A 42 53.528 -71.996 -10.464 1.00 32.26 N ATOM 664 CZ ARG A 42 53.637 -70.670 -10.511 1.00 34.32 C ATOM 665 NH1 ARG A 42 52.610 -69.942 -10.856 1.00 36.39 N ATOM 666 NH2 ARG A 42 54.771 -70.098 -10.211 1.00 35.30 N ATOM 667 H ARG A 42 50.748 -77.221 -8.895 1.00 0.00 H ATOM 668 HA ARG A 42 53.200 -76.042 -7.738 1.00 0.00 H ATOM 669 HB2 ARG A 42 50.814 -74.659 -8.913 1.00 0.00 H ATOM 670 HB3 ARG A 42 51.616 -73.915 -7.531 1.00 0.00 H ATOM 671 HG2 ARG A 42 53.755 -73.976 -8.773 1.00 0.00 H ATOM 672 HG3 ARG A 42 52.923 -74.692 -10.153 1.00 0.00 H ATOM 673 HD2 ARG A 42 51.580 -72.732 -10.470 1.00 0.00 H ATOM 674 HD3 ARG A 42 52.107 -72.046 -8.935 1.00 0.00 H ATOM 675 HE ARG A 42 54.213 -72.549 -10.896 1.00 0.00 H ATOM 676 HH11 ARG A 42 51.741 -70.380 -11.085 1.00 0.00 H ATOM 677 HH12 ARG A 42 52.693 -68.946 -10.890 1.00 0.00 H ATOM 678 HH21 ARG A 42 55.558 -70.656 -9.947 1.00 0.00 H ATOM 679 HH22 ARG A 42 54.854 -69.102 -10.247 1.00 0.00 H ATOM 680 N LEU A 43 52.250 -76.415 -5.462 1.00 4.65 N ATOM 681 CA LEU A 43 51.709 -76.680 -4.122 1.00 3.51 C ATOM 682 C LEU A 43 51.808 -75.437 -3.248 1.00 5.56 C ATOM 683 O LEU A 43 52.858 -74.802 -3.156 1.00 4.19 O ATOM 684 CB LEU A 43 52.473 -77.851 -3.486 1.00 3.74 C ATOM 685 CG LEU A 43 52.144 -79.189 -4.164 1.00 6.32 C ATOM 686 CD1 LEU A 43 53.101 -80.252 -3.617 1.00 9.55 C ATOM 687 CD2 LEU A 43 50.698 -79.614 -3.841 1.00 6.41 C ATOM 688 H LEU A 43 53.222 -76.352 -5.581 1.00 0.00 H ATOM 689 HA LEU A 43 50.668 -76.943 -4.207 1.00 0.00 H ATOM 690 HB2 LEU A 43 53.536 -77.668 -3.554 1.00 0.00 H ATOM 691 HB3 LEU A 43 52.182 -77.888 -2.447 1.00 0.00 H ATOM 692 HG LEU A 43 52.272 -79.099 -5.233 1.00 0.00 H ATOM 693 HD11 LEU A 43 54.116 -79.984 -3.865 1.00 0.00 H ATOM 694 HD12 LEU A 43 52.863 -81.210 -4.056 1.00 0.00 H ATOM 695 HD13 LEU A 43 52.996 -80.312 -2.544 1.00 0.00 H ATOM 696 HD21 LEU A 43 50.477 -79.395 -2.807 1.00 0.00 H ATOM 697 HD22 LEU A 43 50.586 -80.675 -4.012 1.00 0.00 H ATOM 698 HD23 LEU A 43 50.010 -79.081 -4.474 1.00 0.00 H ATOM 699 N ILE A 44 50.686 -75.099 -2.613 1.00 4.58 N ATOM 700 CA ILE A 44 50.606 -73.929 -1.739 1.00 5.55 C ATOM 701 C ILE A 44 50.140 -74.333 -0.342 1.00 5.46 C ATOM 702 O ILE A 44 49.202 -75.117 -0.181 1.00 6.04 O ATOM 703 CB ILE A 44 49.620 -72.892 -2.339 1.00 6.80 C ATOM 704 CG1 ILE A 44 50.304 -72.046 -3.451 1.00 10.31 C ATOM 705 CG2 ILE A 44 49.101 -71.937 -1.243 1.00 7.39 C ATOM 706 CD1 ILE A 44 50.112 -72.675 -4.835 1.00 13.90 C ATOM 707 H ILE A 44 49.884 -75.645 -2.747 1.00 0.00 H ATOM 708 HA ILE A 44 51.581 -73.473 -1.648 1.00 0.00 H ATOM 709 HB ILE A 44 48.774 -73.423 -2.760 1.00 0.00 H ATOM 710 HG12 ILE A 44 49.872 -71.055 -3.445 1.00 0.00 H ATOM 711 HG13 ILE A 44 51.358 -71.949 -3.261 1.00 0.00 H ATOM 712 HG21 ILE A 44 48.369 -72.448 -0.636 1.00 0.00 H ATOM 713 HG22 ILE A 44 48.644 -71.073 -1.703 1.00 0.00 H ATOM 714 HG23 ILE A 44 49.926 -71.619 -0.622 1.00 0.00 H ATOM 715 HD11 ILE A 44 50.989 -72.473 -5.435 1.00 0.00 H ATOM 716 HD12 ILE A 44 49.242 -72.247 -5.310 1.00 0.00 H ATOM 717 HD13 ILE A 44 49.984 -73.743 -4.739 1.00 0.00 H ATOM 718 N PHE A 45 50.789 -73.746 0.660 1.00 6.75 N ATOM 719 CA PHE A 45 50.437 -73.986 2.055 1.00 4.70 C ATOM 720 C PHE A 45 50.497 -72.669 2.813 1.00 6.34 C ATOM 721 O PHE A 45 51.505 -71.963 2.777 1.00 5.45 O ATOM 722 CB PHE A 45 51.385 -75.005 2.689 1.00 5.51 C ATOM 723 CG PHE A 45 51.073 -75.133 4.160 1.00 5.98 C ATOM 724 CD1 PHE A 45 50.114 -76.054 4.598 1.00 5.87 C ATOM 725 CD2 PHE A 45 51.739 -74.322 5.087 1.00 6.86 C ATOM 726 CE1 PHE A 45 49.823 -76.164 5.963 1.00 6.64 C ATOM 727 CE2 PHE A 45 51.447 -74.433 6.452 1.00 6.68 C ATOM 728 CZ PHE A 45 50.489 -75.354 6.889 1.00 6.84 C ATOM 729 H PHE A 45 51.507 -73.113 0.457 1.00 0.00 H ATOM 730 HA PHE A 45 49.424 -74.370 2.103 1.00 0.00 H ATOM 731 HB2 PHE A 45 51.258 -75.964 2.209 1.00 0.00 H ATOM 732 HB3 PHE A 45 52.403 -74.675 2.567 1.00 0.00 H ATOM 733 HD1 PHE A 45 49.600 -76.679 3.883 1.00 0.00 H ATOM 734 HD2 PHE A 45 52.479 -73.612 4.750 1.00 0.00 H ATOM 735 HE1 PHE A 45 49.083 -76.873 6.300 1.00 0.00 H ATOM 736 HE2 PHE A 45 51.961 -73.808 7.167 1.00 0.00 H ATOM 737 HZ PHE A 45 50.264 -75.440 7.942 1.00 0.00 H ATOM 738 N ALA A 46 49.414 -72.346 3.498 1.00 6.53 N ATOM 739 CA ALA A 46 49.338 -71.116 4.268 1.00 7.15 C ATOM 740 C ALA A 46 49.763 -69.906 3.437 1.00 9.00 C ATOM 741 O ALA A 46 50.382 -68.973 3.948 1.00 11.15 O ATOM 742 CB ALA A 46 50.192 -71.247 5.532 1.00 8.99 C ATOM 743 H ALA A 46 48.647 -72.956 3.496 1.00 0.00 H ATOM 744 HA ALA A 46 48.311 -70.976 4.572 1.00 0.00 H ATOM 745 HB1 ALA A 46 50.088 -70.354 6.131 1.00 0.00 H ATOM 746 HB2 ALA A 46 51.228 -71.376 5.255 1.00 0.00 H ATOM 747 HB3 ALA A 46 49.863 -72.103 6.102 1.00 0.00 H ATOM 748 N GLY A 47 49.370 -69.909 2.161 1.00 9.35 N ATOM 749 CA GLY A 47 49.657 -68.780 1.275 1.00 11.68 C ATOM 750 C GLY A 47 51.060 -68.792 0.664 1.00 11.14 C ATOM 751 O GLY A 47 51.404 -67.873 -0.079 1.00 13.93 O ATOM 752 H GLY A 47 48.838 -70.660 1.822 1.00 0.00 H ATOM 753 HA2 GLY A 47 48.940 -68.769 0.468 1.00 0.00 H ATOM 754 HA3 GLY A 47 49.538 -67.869 1.843 1.00 0.00 H ATOM 755 N LYS A 48 51.887 -69.800 0.976 1.00 10.47 N ATOM 756 CA LYS A 48 53.258 -69.849 0.436 1.00 8.82 C ATOM 757 C LYS A 48 53.442 -71.009 -0.545 1.00 7.68 C ATOM 758 O LYS A 48 52.975 -72.121 -0.302 1.00 6.47 O ATOM 759 CB LYS A 48 54.256 -70.039 1.578 1.00 9.74 C ATOM 760 CG LYS A 48 54.106 -68.910 2.603 1.00 14.14 C ATOM 761 CD LYS A 48 55.111 -69.097 3.747 1.00 16.32 C ATOM 762 CE LYS A 48 54.702 -70.279 4.632 1.00 20.04 C ATOM 763 NZ LYS A 48 55.420 -70.190 5.935 1.00 23.92 N ATOM 764 H LYS A 48 51.593 -70.502 1.589 1.00 0.00 H ATOM 765 HA LYS A 48 53.487 -68.923 -0.073 1.00 0.00 H ATOM 766 HB2 LYS A 48 54.041 -70.997 2.025 1.00 0.00 H ATOM 767 HB3 LYS A 48 55.267 -70.056 1.196 1.00 0.00 H ATOM 768 HG2 LYS A 48 54.293 -67.960 2.122 1.00 0.00 H ATOM 769 HG3 LYS A 48 53.102 -68.911 2.997 1.00 0.00 H ATOM 770 HD2 LYS A 48 56.091 -69.283 3.334 1.00 0.00 H ATOM 771 HD3 LYS A 48 55.141 -68.198 4.345 1.00 0.00 H ATOM 772 HE2 LYS A 48 53.637 -70.252 4.808 1.00 0.00 H ATOM 773 HE3 LYS A 48 54.964 -71.205 4.143 1.00 0.00 H ATOM 774 HZ1 LYS A 48 56.082 -69.388 5.913 1.00 0.00 H ATOM 775 HZ2 LYS A 48 55.948 -71.072 6.101 1.00 0.00 H ATOM 776 HZ3 LYS A 48 54.733 -70.047 6.702 1.00 0.00 H ATOM 777 N GLN A 49 54.158 -70.744 -1.638 1.00 8.89 N ATOM 778 CA GLN A 49 54.439 -71.779 -2.634 1.00 7.18 C ATOM 779 C GLN A 49 55.575 -72.650 -2.094 1.00 8.23 C ATOM 780 O GLN A 49 56.609 -72.132 -1.674 1.00 9.70 O ATOM 781 CB GLN A 49 54.840 -71.112 -3.955 1.00 11.67 C ATOM 782 CG GLN A 49 54.689 -72.097 -5.120 1.00 15.82 C ATOM 783 CD GLN A 49 54.866 -71.364 -6.447 1.00 20.21 C ATOM 784 OE1 GLN A 49 54.965 -71.999 -7.498 1.00 23.23 O ATOM 785 NE2 GLN A 49 54.911 -70.059 -6.465 1.00 20.67 N ATOM 786 H GLN A 49 54.529 -69.845 -1.771 1.00 0.00 H ATOM 787 HA GLN A 49 53.557 -72.388 -2.782 1.00 0.00 H ATOM 788 HB2 GLN A 49 54.198 -70.257 -4.103 1.00 0.00 H ATOM 789 HB3 GLN A 49 55.866 -70.781 -3.894 1.00 0.00 H ATOM 790 HG2 GLN A 49 55.437 -72.871 -5.034 1.00 0.00 H ATOM 791 HG3 GLN A 49 53.706 -72.543 -5.090 1.00 0.00 H ATOM 792 HE21 GLN A 49 54.830 -69.555 -5.629 1.00 0.00 H ATOM 793 HE22 GLN A 49 55.027 -69.585 -7.314 1.00 0.00 H ATOM 794 N LEU A 50 55.381 -73.968 -2.089 1.00 6.51 N ATOM 795 CA LEU A 50 56.408 -74.881 -1.576 1.00 7.41 C ATOM 796 C LEU A 50 57.420 -75.249 -2.665 1.00 8.27 C ATOM 797 O LEU A 50 57.048 -75.519 -3.807 1.00 8.34 O ATOM 798 CB LEU A 50 55.748 -76.151 -1.037 1.00 7.13 C ATOM 799 CG LEU A 50 54.645 -75.782 -0.041 1.00 7.53 C ATOM 800 CD1 LEU A 50 53.941 -77.060 0.427 1.00 8.14 C ATOM 801 CD2 LEU A 50 55.251 -75.048 1.166 1.00 9.11 C ATOM 802 H LEU A 50 54.535 -74.333 -2.422 1.00 0.00 H ATOM 803 HA LEU A 50 56.934 -74.402 -0.763 1.00 0.00 H ATOM 804 HB2 LEU A 50 55.324 -76.722 -1.851 1.00 0.00 H ATOM 805 HB3 LEU A 50 56.495 -76.748 -0.544 1.00 0.00 H ATOM 806 HG LEU A 50 53.933 -75.140 -0.539 1.00 0.00 H ATOM 807 HD11 LEU A 50 54.579 -77.590 1.119 1.00 0.00 H ATOM 808 HD12 LEU A 50 53.732 -77.691 -0.425 1.00 0.00 H ATOM 809 HD13 LEU A 50 53.015 -76.802 0.918 1.00 0.00 H ATOM 810 HD21 LEU A 50 56.208 -75.480 1.409 1.00 0.00 H ATOM 811 HD22 LEU A 50 54.595 -75.140 2.017 1.00 0.00 H ATOM 812 HD23 LEU A 50 55.379 -74.003 0.925 1.00 0.00 H ATOM 813 N GLU A 51 58.711 -75.239 -2.299 1.00 9.43 N ATOM 814 CA GLU A 51 59.780 -75.556 -3.261 1.00 11.90 C ATOM 815 C GLU A 51 60.141 -77.047 -3.254 1.00 11.49 C ATOM 816 O GLU A 51 60.015 -77.724 -2.237 1.00 9.88 O ATOM 817 CB GLU A 51 61.023 -74.716 -2.960 1.00 16.56 C ATOM 818 CG GLU A 51 60.745 -73.252 -3.309 1.00 26.06 C ATOM 819 CD GLU A 51 61.976 -72.400 -3.014 1.00 29.86 C ATOM 820 OE1 GLU A 51 62.894 -72.914 -2.397 1.00 32.13 O ATOM 821 OE2 GLU A 51 61.981 -71.245 -3.407 1.00 33.44 O ATOM 822 H GLU A 51 58.949 -74.996 -1.381 1.00 0.00 H ATOM 823 HA GLU A 51 59.423 -75.313 -4.251 1.00 0.00 H ATOM 824 HB2 GLU A 51 61.272 -74.808 -1.914 1.00 0.00 H ATOM 825 HB3 GLU A 51 61.847 -75.070 -3.562 1.00 0.00 H ATOM 826 HG2 GLU A 51 60.509 -73.189 -4.361 1.00 0.00 H ATOM 827 HG3 GLU A 51 59.906 -72.882 -2.739 1.00 0.00 H ATOM 828 N ASP A 52 60.564 -77.540 -4.427 1.00 12.71 N ATOM 829 CA ASP A 52 60.910 -78.960 -4.591 1.00 16.56 C ATOM 830 C ASP A 52 62.162 -79.384 -3.801 1.00 15.83 C ATOM 831 O ASP A 52 62.352 -80.574 -3.548 1.00 17.21 O ATOM 832 CB ASP A 52 61.119 -79.266 -6.077 1.00 21.05 C ATOM 833 CG ASP A 52 59.789 -79.208 -6.817 1.00 25.12 C ATOM 834 OD1 ASP A 52 59.386 -78.119 -7.189 1.00 28.37 O ATOM 835 OD2 ASP A 52 59.203 -80.259 -7.014 1.00 25.82 O ATOM 836 H ASP A 52 60.625 -76.955 -5.202 1.00 0.00 H ATOM 837 HA ASP A 52 60.098 -79.559 -4.236 1.00 0.00 H ATOM 838 HB2 ASP A 52 61.799 -78.550 -6.505 1.00 0.00 H ATOM 839 HB3 ASP A 52 61.527 -80.253 -6.180 1.00 0.00 H ATOM 840 N GLY A 53 63.021 -78.439 -3.428 1.00 15.00 N ATOM 841 CA GLY A 53 64.252 -78.777 -2.688 1.00 11.77 C ATOM 842 C GLY A 53 64.086 -78.693 -1.162 1.00 11.10 C ATOM 843 O GLY A 53 65.050 -78.912 -0.428 1.00 11.25 O ATOM 844 H GLY A 53 62.840 -77.504 -3.662 1.00 0.00 H ATOM 845 HA2 GLY A 53 64.555 -79.783 -2.945 1.00 0.00 H ATOM 846 HA3 GLY A 53 65.029 -78.093 -2.994 1.00 0.00 H ATOM 847 N ARG A 54 62.885 -78.390 -0.685 1.00 8.53 N ATOM 848 CA ARG A 54 62.644 -78.298 0.773 1.00 9.05 C ATOM 849 C ARG A 54 61.746 -79.448 1.268 1.00 8.96 C ATOM 850 O ARG A 54 61.127 -80.146 0.466 1.00 11.60 O ATOM 851 CB ARG A 54 61.971 -76.963 1.080 1.00 7.97 C ATOM 852 CG ARG A 54 62.863 -75.762 0.709 1.00 9.62 C ATOM 853 CD ARG A 54 64.234 -75.842 1.393 1.00 12.20 C ATOM 854 NE ARG A 54 64.893 -74.540 1.344 1.00 18.23 N ATOM 855 CZ ARG A 54 64.598 -73.584 2.219 1.00 22.08 C ATOM 856 NH1 ARG A 54 64.329 -73.894 3.458 1.00 23.38 N ATOM 857 NH2 ARG A 54 64.578 -72.336 1.840 1.00 25.50 N ATOM 858 H ARG A 54 62.140 -78.233 -1.309 1.00 0.00 H ATOM 859 HA ARG A 54 63.580 -78.356 1.303 1.00 0.00 H ATOM 860 HB2 ARG A 54 61.065 -76.904 0.501 1.00 0.00 H ATOM 861 HB3 ARG A 54 61.728 -76.917 2.131 1.00 0.00 H ATOM 862 HG2 ARG A 54 62.975 -75.689 -0.362 1.00 0.00 H ATOM 863 HG3 ARG A 54 62.365 -74.862 1.039 1.00 0.00 H ATOM 864 HD2 ARG A 54 64.100 -76.132 2.424 1.00 0.00 H ATOM 865 HD3 ARG A 54 64.855 -76.570 0.892 1.00 0.00 H ATOM 866 HE ARG A 54 65.566 -74.368 0.653 1.00 0.00 H ATOM 867 HH11 ARG A 54 64.344 -74.850 3.749 1.00 0.00 H ATOM 868 HH12 ARG A 54 64.108 -73.174 4.116 1.00 0.00 H ATOM 869 HH21 ARG A 54 64.785 -72.099 0.891 1.00 0.00 H ATOM 870 HH22 ARG A 54 64.357 -71.617 2.499 1.00 0.00 H ATOM 871 N THR A 55 61.683 -79.641 2.606 1.00 9.05 N ATOM 872 CA THR A 55 60.851 -80.708 3.206 1.00 9.03 C ATOM 873 C THR A 55 59.609 -80.150 3.903 1.00 8.15 C ATOM 874 O THR A 55 59.494 -78.951 4.153 1.00 5.91 O ATOM 875 CB THR A 55 61.617 -81.513 4.266 1.00 11.15 C ATOM 876 OG1 THR A 55 61.960 -80.670 5.354 1.00 11.95 O ATOM 877 CG2 THR A 55 62.887 -82.117 3.662 1.00 11.71 C ATOM 878 H THR A 55 62.197 -79.049 3.190 1.00 0.00 H ATOM 879 HA THR A 55 60.532 -81.387 2.441 1.00 0.00 H ATOM 880 HB THR A 55 60.983 -82.313 4.616 1.00 0.00 H ATOM 881 HG1 THR A 55 62.588 -80.016 5.036 1.00 0.00 H ATOM 882 HG21 THR A 55 63.220 -82.943 4.281 1.00 0.00 H ATOM 883 HG22 THR A 55 63.659 -81.365 3.617 1.00 0.00 H ATOM 884 HG23 THR A 55 62.678 -82.479 2.665 1.00 0.00 H ATOM 885 N LEU A 56 58.696 -81.071 4.231 1.00 6.91 N ATOM 886 CA LEU A 56 57.454 -80.714 4.930 1.00 8.29 C ATOM 887 C LEU A 56 57.752 -80.067 6.281 1.00 8.05 C ATOM 888 O LEU A 56 57.088 -79.102 6.662 1.00 10.17 O ATOM 889 CB LEU A 56 56.591 -81.961 5.180 1.00 6.60 C ATOM 890 CG LEU A 56 56.181 -82.626 3.863 1.00 7.73 C ATOM 891 CD1 LEU A 56 55.505 -83.963 4.179 1.00 9.85 C ATOM 892 CD2 LEU A 56 55.191 -81.736 3.099 1.00 8.64 C ATOM 893 H LEU A 56 58.864 -82.010 3.986 1.00 0.00 H ATOM 894 HA LEU A 56 56.888 -80.010 4.351 1.00 0.00 H ATOM 895 HB2 LEU A 56 57.158 -82.669 5.767 1.00 0.00 H ATOM 896 HB3 LEU A 56 55.704 -81.674 5.726 1.00 0.00 H ATOM 897 HG LEU A 56 57.063 -82.812 3.268 1.00 0.00 H ATOM 898 HD11 LEU A 56 54.737 -83.811 4.923 1.00 0.00 H ATOM 899 HD12 LEU A 56 56.241 -84.658 4.558 1.00 0.00 H ATOM 900 HD13 LEU A 56 55.061 -84.364 3.280 1.00 0.00 H ATOM 901 HD21 LEU A 56 54.702 -82.317 2.332 1.00 0.00 H ATOM 902 HD22 LEU A 56 55.713 -80.916 2.644 1.00 0.00 H ATOM 903 HD23 LEU A 56 54.449 -81.354 3.783 1.00 0.00 H ATOM 904 N SER A 57 58.727 -80.599 7.025 1.00 8.92 N ATOM 905 CA SER A 57 59.030 -80.034 8.338 1.00 9.00 C ATOM 906 C SER A 57 59.466 -78.573 8.242 1.00 9.44 C ATOM 907 O SER A 57 59.212 -77.786 9.155 1.00 10.91 O ATOM 908 CB SER A 57 60.089 -80.856 9.073 1.00 10.32 C ATOM 909 OG SER A 57 60.466 -80.177 10.263 1.00 13.59 O ATOM 910 H SER A 57 59.217 -81.380 6.715 1.00 0.00 H ATOM 911 HA SER A 57 58.117 -80.052 8.913 1.00 0.00 H ATOM 912 HB2 SER A 57 59.688 -81.821 9.332 1.00 0.00 H ATOM 913 HB3 SER A 57 60.947 -80.978 8.426 1.00 0.00 H ATOM 914 HG SER A 57 61.066 -79.467 10.023 1.00 0.00 H ATOM 915 N ASP A 58 60.115 -78.209 7.150 1.00 9.11 N ATOM 916 CA ASP A 58 60.564 -76.829 6.981 1.00 7.91 C ATOM 917 C ASP A 58 59.380 -75.862 6.965 1.00 9.12 C ATOM 918 O ASP A 58 59.518 -74.703 7.354 1.00 8.61 O ATOM 919 CB ASP A 58 61.367 -76.683 5.686 1.00 8.41 C ATOM 920 CG ASP A 58 62.731 -77.348 5.833 1.00 11.50 C ATOM 921 OD1 ASP A 58 63.653 -76.673 6.261 1.00 11.70 O ATOM 922 OD2 ASP A 58 62.835 -78.518 5.517 1.00 10.05 O ATOM 923 H ASP A 58 60.300 -78.873 6.448 1.00 0.00 H ATOM 924 HA ASP A 58 61.205 -76.573 7.812 1.00 0.00 H ATOM 925 HB2 ASP A 58 60.828 -77.142 4.869 1.00 0.00 H ATOM 926 HB3 ASP A 58 61.506 -75.638 5.453 1.00 0.00 H ATOM 927 N TYR A 59 58.215 -76.336 6.509 1.00 7.97 N ATOM 928 CA TYR A 59 57.018 -75.485 6.447 1.00 8.45 C ATOM 929 C TYR A 59 56.095 -75.723 7.639 1.00 10.98 C ATOM 930 O TYR A 59 54.945 -75.282 7.639 1.00 12.95 O ATOM 931 CB TYR A 59 56.229 -75.741 5.165 1.00 7.94 C ATOM 932 CG TYR A 59 57.023 -75.250 3.989 1.00 6.91 C ATOM 933 CD1 TYR A 59 56.897 -73.925 3.554 1.00 6.98 C ATOM 934 CD2 TYR A 59 57.895 -76.121 3.337 1.00 4.59 C ATOM 935 CE1 TYR A 59 57.647 -73.476 2.462 1.00 6.52 C ATOM 936 CE2 TYR A 59 58.643 -75.674 2.251 1.00 5.39 C ATOM 937 CZ TYR A 59 58.522 -74.352 1.809 1.00 6.76 C ATOM 938 OH TYR A 59 59.266 -73.913 0.733 1.00 7.63 O ATOM 939 H TYR A 59 58.154 -77.271 6.218 1.00 0.00 H ATOM 940 HA TYR A 59 57.323 -74.448 6.475 1.00 0.00 H ATOM 941 HB2 TYR A 59 56.048 -76.801 5.049 1.00 0.00 H ATOM 942 HB3 TYR A 59 55.287 -75.215 5.214 1.00 0.00 H ATOM 943 HD1 TYR A 59 56.220 -73.252 4.060 1.00 0.00 H ATOM 944 HD2 TYR A 59 57.990 -77.142 3.675 1.00 0.00 H ATOM 945 HE1 TYR A 59 57.552 -72.455 2.124 1.00 0.00 H ATOM 946 HE2 TYR A 59 59.307 -76.351 1.752 1.00 0.00 H ATOM 947 HH TYR A 59 59.950 -74.564 0.561 1.00 0.00 H ATOM 948 N ASN A 60 56.602 -76.415 8.659 1.00 12.38 N ATOM 949 CA ASN A 60 55.841 -76.713 9.867 1.00 13.94 C ATOM 950 C ASN A 60 54.472 -77.310 9.549 1.00 14.16 C ATOM 951 O ASN A 60 53.484 -77.006 10.216 1.00 14.26 O ATOM 952 CB ASN A 60 55.674 -75.452 10.715 1.00 19.23 C ATOM 953 CG ASN A 60 57.016 -75.054 11.321 1.00 22.65 C ATOM 954 OD1 ASN A 60 57.844 -75.916 11.617 1.00 25.45 O ATOM 955 ND2 ASN A 60 57.287 -73.792 11.511 1.00 24.09 N ATOM 956 H ASN A 60 57.520 -76.736 8.601 1.00 0.00 H ATOM 957 HA ASN A 60 56.401 -77.437 10.439 1.00 0.00 H ATOM 958 HB2 ASN A 60 55.307 -74.648 10.094 1.00 0.00 H ATOM 959 HB3 ASN A 60 54.967 -75.644 11.508 1.00 0.00 H ATOM 960 HD21 ASN A 60 56.630 -73.108 11.266 1.00 0.00 H ATOM 961 HD22 ASN A 60 58.148 -73.529 11.898 1.00 0.00 H ATOM 962 N ILE A 61 54.426 -78.188 8.550 1.00 11.08 N ATOM 963 CA ILE A 61 53.174 -78.848 8.187 1.00 11.78 C ATOM 964 C ILE A 61 52.967 -80.010 9.154 1.00 13.74 C ATOM 965 O ILE A 61 53.834 -80.873 9.293 1.00 14.60 O ATOM 966 CB ILE A 61 53.238 -79.295 6.718 1.00 11.80 C ATOM 967 CG1 ILE A 61 53.302 -78.048 5.838 1.00 11.56 C ATOM 968 CG2 ILE A 61 51.995 -80.105 6.342 1.00 13.29 C ATOM 969 CD1 ILE A 61 53.544 -78.440 4.380 1.00 11.42 C ATOM 970 H ILE A 61 55.252 -78.418 8.072 1.00 0.00 H ATOM 971 HA ILE A 61 52.358 -78.149 8.318 1.00 0.00 H ATOM 972 HB ILE A 61 54.123 -79.894 6.565 1.00 0.00 H ATOM 973 HG12 ILE A 61 52.368 -77.511 5.913 1.00 0.00 H ATOM 974 HG13 ILE A 61 54.106 -77.413 6.176 1.00 0.00 H ATOM 975 HG21 ILE A 61 52.102 -80.481 5.333 1.00 0.00 H ATOM 976 HG22 ILE A 61 51.129 -79.468 6.394 1.00 0.00 H ATOM 977 HG23 ILE A 61 51.875 -80.935 7.021 1.00 0.00 H ATOM 978 HD11 ILE A 61 54.440 -79.039 4.312 1.00 0.00 H ATOM 979 HD12 ILE A 61 53.661 -77.548 3.782 1.00 0.00 H ATOM 980 HD13 ILE A 61 52.701 -79.009 4.016 1.00 0.00 H ATOM 981 N GLN A 62 51.831 -79.999 9.866 1.00 13.97 N ATOM 982 CA GLN A 62 51.525 -81.021 10.875 1.00 15.52 C ATOM 983 C GLN A 62 50.445 -81.992 10.402 1.00 13.94 C ATOM 984 O GLN A 62 49.803 -81.785 9.371 1.00 12.15 O ATOM 985 CB GLN A 62 51.055 -80.320 12.153 1.00 19.53 C ATOM 986 CG GLN A 62 52.208 -79.516 12.760 1.00 26.38 C ATOM 987 CD GLN A 62 53.308 -80.457 13.239 1.00 30.61 C ATOM 988 OE1 GLN A 62 54.493 -80.166 13.071 1.00 33.23 O ATOM 989 NE2 GLN A 62 52.985 -81.575 13.830 1.00 32.71 N ATOM 990 H GLN A 62 51.197 -79.266 9.727 1.00 0.00 H ATOM 991 HA GLN A 62 52.423 -81.583 11.083 1.00 0.00 H ATOM 992 HB2 GLN A 62 50.236 -79.654 11.920 1.00 0.00 H ATOM 993 HB3 GLN A 62 50.720 -81.061 12.863 1.00 0.00 H ATOM 994 HG2 GLN A 62 52.605 -78.846 12.012 1.00 0.00 H ATOM 995 HG3 GLN A 62 51.841 -78.944 13.599 1.00 0.00 H ATOM 996 HE21 GLN A 62 52.041 -81.804 13.963 1.00 0.00 H ATOM 997 HE22 GLN A 62 53.686 -82.186 14.140 1.00 0.00 H ATOM 998 N LYS A 63 50.280 -83.070 11.169 1.00 11.73 N ATOM 999 CA LYS A 63 49.297 -84.081 10.800 1.00 11.97 C ATOM 1000 C LYS A 63 47.929 -83.462 10.529 1.00 10.41 C ATOM 1001 O LYS A 63 47.508 -82.519 11.199 1.00 9.59 O ATOM 1002 CB LYS A 63 49.146 -85.169 11.866 1.00 13.73 C ATOM 1003 CG LYS A 63 48.697 -84.529 13.182 1.00 16.98 C ATOM 1004 CD LYS A 63 48.785 -85.562 14.308 1.00 20.19 C ATOM 1005 CE LYS A 63 48.210 -84.966 15.594 1.00 23.42 C ATOM 1006 NZ LYS A 63 48.270 -85.983 16.682 1.00 25.97 N ATOM 1007 H LYS A 63 50.848 -83.193 11.956 1.00 0.00 H ATOM 1008 HA LYS A 63 49.639 -84.565 9.896 1.00 0.00 H ATOM 1009 HB2 LYS A 63 48.406 -85.886 11.543 1.00 0.00 H ATOM 1010 HB3 LYS A 63 50.092 -85.667 12.017 1.00 0.00 H ATOM 1011 HG2 LYS A 63 49.338 -83.690 13.411 1.00 0.00 H ATOM 1012 HG3 LYS A 63 47.677 -84.189 13.088 1.00 0.00 H ATOM 1013 HD2 LYS A 63 48.220 -86.442 14.034 1.00 0.00 H ATOM 1014 HD3 LYS A 63 49.817 -85.832 14.469 1.00 0.00 H ATOM 1015 HE2 LYS A 63 48.788 -84.100 15.880 1.00 0.00 H ATOM 1016 HE3 LYS A 63 47.183 -84.675 15.430 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 47.611 -85.719 17.441 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 49.238 -86.027 17.061 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 48.003 -86.913 16.303 1.00 0.00 H ATOM 1020 N GLU A 64 47.261 -84.001 9.514 1.00 10.04 N ATOM 1021 CA GLU A 64 45.946 -83.528 9.086 1.00 10.94 C ATOM 1022 C GLU A 64 45.989 -82.123 8.499 1.00 9.74 C ATOM 1023 O GLU A 64 44.960 -81.452 8.424 1.00 9.42 O ATOM 1024 CB GLU A 64 44.879 -83.564 10.182 1.00 18.31 C ATOM 1025 CG GLU A 64 44.629 -85.014 10.602 1.00 24.16 C ATOM 1026 CD GLU A 64 43.403 -85.080 11.507 1.00 29.00 C ATOM 1027 OE1 GLU A 64 42.932 -84.029 11.911 1.00 31.72 O ATOM 1028 OE2 GLU A 64 42.954 -86.180 11.783 1.00 32.61 O ATOM 1029 H GLU A 64 47.677 -84.740 9.020 1.00 0.00 H ATOM 1030 HA GLU A 64 45.612 -84.143 8.266 1.00 0.00 H ATOM 1031 HB2 GLU A 64 45.218 -82.988 11.029 1.00 0.00 H ATOM 1032 HB3 GLU A 64 43.957 -83.139 9.814 1.00 0.00 H ATOM 1033 HG2 GLU A 64 44.458 -85.605 9.716 1.00 0.00 H ATOM 1034 HG3 GLU A 64 45.482 -85.392 11.148 1.00 0.00 H ATOM 1035 N SER A 65 47.147 -81.703 8.013 1.00 6.85 N ATOM 1036 CA SER A 65 47.270 -80.410 7.356 1.00 6.90 C ATOM 1037 C SER A 65 46.700 -80.539 5.952 1.00 4.72 C ATOM 1038 O SER A 65 46.774 -81.605 5.341 1.00 3.91 O ATOM 1039 CB SER A 65 48.734 -79.992 7.291 1.00 7.28 C ATOM 1040 OG SER A 65 49.181 -79.621 8.588 1.00 10.56 O ATOM 1041 H SER A 65 47.925 -82.294 8.078 1.00 0.00 H ATOM 1042 HA SER A 65 46.705 -79.659 7.890 1.00 0.00 H ATOM 1043 HB2 SER A 65 49.324 -80.823 6.941 1.00 0.00 H ATOM 1044 HB3 SER A 65 48.836 -79.167 6.602 1.00 0.00 H ATOM 1045 HG SER A 65 48.630 -80.072 9.232 1.00 0.00 H ATOM 1046 N THR A 66 46.138 -79.442 5.430 1.00 4.48 N ATOM 1047 CA THR A 66 45.567 -79.434 4.083 1.00 3.80 C ATOM 1048 C THR A 66 46.390 -78.513 3.182 1.00 4.60 C ATOM 1049 O THR A 66 46.539 -77.323 3.458 1.00 5.33 O ATOM 1050 CB THR A 66 44.118 -78.937 4.120 1.00 2.85 C ATOM 1051 OG1 THR A 66 43.346 -79.797 4.946 1.00 2.15 O ATOM 1052 CG2 THR A 66 43.537 -78.934 2.704 1.00 3.40 C ATOM 1053 H THR A 66 46.115 -78.618 5.954 1.00 0.00 H ATOM 1054 HA THR A 66 45.583 -80.436 3.670 1.00 0.00 H ATOM 1055 HB THR A 66 44.094 -77.934 4.516 1.00 0.00 H ATOM 1056 HG1 THR A 66 43.658 -79.700 5.849 1.00 0.00 H ATOM 1057 HG21 THR A 66 43.735 -79.884 2.231 1.00 0.00 H ATOM 1058 HG22 THR A 66 43.995 -78.143 2.128 1.00 0.00 H ATOM 1059 HG23 THR A 66 42.469 -78.772 2.752 1.00 0.00 H ATOM 1060 N LEU A 67 46.879 -79.073 2.078 1.00 4.17 N ATOM 1061 CA LEU A 67 47.641 -78.307 1.093 1.00 3.85 C ATOM 1062 C LEU A 67 46.729 -78.050 -0.092 1.00 3.80 C ATOM 1063 O LEU A 67 45.745 -78.762 -0.302 1.00 5.54 O ATOM 1064 CB LEU A 67 48.862 -79.088 0.600 1.00 7.18 C ATOM 1065 CG LEU A 67 49.737 -79.558 1.779 1.00 9.67 C ATOM 1066 CD1 LEU A 67 49.261 -80.915 2.316 1.00 8.12 C ATOM 1067 CD2 LEU A 67 51.192 -79.694 1.316 1.00 11.66 C ATOM 1068 H LEU A 67 46.685 -80.014 1.897 1.00 0.00 H ATOM 1069 HA LEU A 67 47.959 -77.366 1.519 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.527 -79.938 0.029 1.00 0.00 H ATOM 1071 HB3 LEU A 67 49.444 -78.442 -0.044 1.00 0.00 H ATOM 1072 HG LEU A 67 49.697 -78.851 2.589 1.00 0.00 H ATOM 1073 HD11 LEU A 67 48.332 -80.787 2.849 1.00 0.00 H ATOM 1074 HD12 LEU A 67 50.005 -81.314 2.989 1.00 0.00 H ATOM 1075 HD13 LEU A 67 49.115 -81.602 1.497 1.00 0.00 H ATOM 1076 HD21 LEU A 67 51.229 -80.278 0.409 1.00 0.00 H ATOM 1077 HD22 LEU A 67 51.770 -80.185 2.085 1.00 0.00 H ATOM 1078 HD23 LEU A 67 51.602 -78.711 1.130 1.00 0.00 H ATOM 1079 N HIS A 68 47.072 -77.029 -0.879 1.00 2.94 N ATOM 1080 CA HIS A 68 46.300 -76.669 -2.065 1.00 4.17 C ATOM 1081 C HIS A 68 47.148 -76.910 -3.307 1.00 5.32 C ATOM 1082 O HIS A 68 48.310 -76.510 -3.360 1.00 7.70 O ATOM 1083 CB HIS A 68 45.913 -75.192 -1.988 1.00 5.57 C ATOM 1084 CG HIS A 68 44.945 -74.986 -0.857 1.00 9.95 C ATOM 1085 ND1 HIS A 68 45.372 -74.711 0.433 1.00 13.74 N ATOM 1086 CD2 HIS A 68 43.573 -75.012 -0.800 1.00 12.79 C ATOM 1087 CE1 HIS A 68 44.279 -74.584 1.204 1.00 14.75 C ATOM 1088 NE2 HIS A 68 43.154 -74.758 0.503 1.00 16.30 N ATOM 1089 H HIS A 68 47.869 -76.506 -0.665 1.00 0.00 H ATOM 1090 HA HIS A 68 45.406 -77.275 -2.118 1.00 0.00 H ATOM 1091 HB2 HIS A 68 46.801 -74.602 -1.808 1.00 0.00 H ATOM 1092 HB3 HIS A 68 45.465 -74.883 -2.919 1.00 0.00 H ATOM 1093 HD1 HIS A 68 46.302 -74.626 0.729 1.00 0.00 H ATOM 1094 HD2 HIS A 68 42.919 -75.198 -1.639 1.00 0.00 H ATOM 1095 HE1 HIS A 68 44.308 -74.369 2.262 1.00 0.00 H ATOM 1096 N LEU A 69 46.563 -77.563 -4.309 1.00 5.29 N ATOM 1097 CA LEU A 69 47.274 -77.853 -5.556 1.00 3.97 C ATOM 1098 C LEU A 69 46.746 -76.955 -6.670 1.00 5.07 C ATOM 1099 O LEU A 69 45.536 -76.796 -6.833 1.00 4.34 O ATOM 1100 CB LEU A 69 47.074 -79.330 -5.944 1.00 6.08 C ATOM 1101 CG LEU A 69 47.604 -79.635 -7.351 1.00 7.37 C ATOM 1102 CD1 LEU A 69 49.096 -79.316 -7.455 1.00 6.87 C ATOM 1103 CD2 LEU A 69 47.397 -81.122 -7.647 1.00 9.96 C ATOM 1104 H LEU A 69 45.635 -77.857 -4.210 1.00 0.00 H ATOM 1105 HA LEU A 69 48.329 -77.660 -5.428 1.00 0.00 H ATOM 1106 HB2 LEU A 69 47.578 -79.951 -5.221 1.00 0.00 H ATOM 1107 HB3 LEU A 69 46.018 -79.562 -5.912 1.00 0.00 H ATOM 1108 HG LEU A 69 47.061 -79.057 -8.075 1.00 0.00 H ATOM 1109 HD11 LEU A 69 49.244 -78.248 -7.439 1.00 0.00 H ATOM 1110 HD12 LEU A 69 49.476 -79.713 -8.380 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.620 -79.769 -6.630 1.00 0.00 H ATOM 1112 HD21 LEU A 69 47.841 -81.711 -6.858 1.00 0.00 H ATOM 1113 HD22 LEU A 69 47.863 -81.370 -8.588 1.00 0.00 H ATOM 1114 HD23 LEU A 69 46.339 -81.333 -7.702 1.00 0.00 H ATOM 1115 N VAL A 70 47.674 -76.382 -7.455 1.00 4.29 N ATOM 1116 CA VAL A 70 47.363 -75.509 -8.584 1.00 6.26 C ATOM 1117 C VAL A 70 47.941 -76.156 -9.835 1.00 9.22 C ATOM 1118 O VAL A 70 49.027 -76.733 -9.814 1.00 9.36 O ATOM 1119 CB VAL A 70 47.974 -74.126 -8.322 1.00 8.69 C ATOM 1120 CG1 VAL A 70 48.248 -73.368 -9.630 1.00 9.76 C ATOM 1121 CG2 VAL A 70 47.026 -73.298 -7.464 1.00 8.54 C ATOM 1122 H VAL A 70 48.613 -76.558 -7.277 1.00 0.00 H ATOM 1123 HA VAL A 70 46.298 -75.435 -8.700 1.00 0.00 H ATOM 1124 HB VAL A 70 48.878 -74.270 -7.771 1.00 0.00 H ATOM 1125 HG11 VAL A 70 48.513 -72.346 -9.402 1.00 0.00 H ATOM 1126 HG12 VAL A 70 47.360 -73.380 -10.245 1.00 0.00 H ATOM 1127 HG13 VAL A 70 49.059 -73.838 -10.163 1.00 0.00 H ATOM 1128 HG21 VAL A 70 47.453 -72.317 -7.313 1.00 0.00 H ATOM 1129 HG22 VAL A 70 46.896 -73.784 -6.509 1.00 0.00 H ATOM 1130 HG23 VAL A 70 46.074 -73.207 -7.960 1.00 0.00 H ATOM 1131 N LEU A 71 47.178 -76.076 -10.910 1.00 12.71 N ATOM 1132 CA LEU A 71 47.566 -76.677 -12.187 1.00 16.06 C ATOM 1133 C LEU A 71 48.039 -75.624 -13.179 1.00 18.09 C ATOM 1134 O LEU A 71 47.524 -74.506 -13.216 1.00 19.26 O ATOM 1135 CB LEU A 71 46.371 -77.423 -12.784 1.00 17.10 C ATOM 1136 CG LEU A 71 45.816 -78.426 -11.765 1.00 19.37 C ATOM 1137 CD1 LEU A 71 44.622 -79.161 -12.382 1.00 17.51 C ATOM 1138 CD2 LEU A 71 46.903 -79.444 -11.379 1.00 19.57 C ATOM 1139 H LEU A 71 46.321 -75.615 -10.836 1.00 0.00 H ATOM 1140 HA LEU A 71 48.368 -77.383 -12.028 1.00 0.00 H ATOM 1141 HB2 LEU A 71 45.600 -76.713 -13.046 1.00 0.00 H ATOM 1142 HB3 LEU A 71 46.686 -77.953 -13.671 1.00 0.00 H ATOM 1143 HG LEU A 71 45.490 -77.894 -10.882 1.00 0.00 H ATOM 1144 HD11 LEU A 71 44.959 -79.757 -13.217 1.00 0.00 H ATOM 1145 HD12 LEU A 71 43.893 -78.441 -12.724 1.00 0.00 H ATOM 1146 HD13 LEU A 71 44.172 -79.804 -11.640 1.00 0.00 H ATOM 1147 HD21 LEU A 71 46.442 -80.344 -10.996 1.00 0.00 H ATOM 1148 HD22 LEU A 71 47.539 -79.020 -10.616 1.00 0.00 H ATOM 1149 HD23 LEU A 71 47.498 -79.689 -12.248 1.00 0.00 H ATOM 1150 N ARG A 72 49.020 -76.007 -13.994 1.00 21.47 N ATOM 1151 CA ARG A 72 49.578 -75.122 -15.016 1.00 25.83 C ATOM 1152 C ARG A 72 49.387 -75.741 -16.396 1.00 27.74 C ATOM 1153 O ARG A 72 49.550 -76.948 -16.566 1.00 30.65 O ATOM 1154 CB ARG A 72 51.065 -74.919 -14.763 1.00 28.49 C ATOM 1155 CG ARG A 72 51.246 -74.073 -13.509 1.00 31.79 C ATOM 1156 CD ARG A 72 52.731 -73.887 -13.244 1.00 34.05 C ATOM 1157 NE ARG A 72 53.372 -73.216 -14.368 1.00 35.08 N ATOM 1158 CZ ARG A 72 54.613 -72.750 -14.271 1.00 34.67 C ATOM 1159 NH1 ARG A 72 55.623 -73.576 -14.300 1.00 34.97 N ATOM 1160 NH2 ARG A 72 54.821 -71.468 -14.143 1.00 35.02 N ATOM 1161 H ARG A 72 49.373 -76.917 -13.913 1.00 0.00 H ATOM 1162 HA ARG A 72 49.089 -74.160 -14.975 1.00 0.00 H ATOM 1163 HB2 ARG A 72 51.543 -75.879 -14.624 1.00 0.00 H ATOM 1164 HB3 ARG A 72 51.510 -74.412 -15.606 1.00 0.00 H ATOM 1165 HG2 ARG A 72 50.781 -73.108 -13.655 1.00 0.00 H ATOM 1166 HG3 ARG A 72 50.790 -74.571 -12.667 1.00 0.00 H ATOM 1167 HD2 ARG A 72 52.858 -73.294 -12.357 1.00 0.00 H ATOM 1168 HD3 ARG A 72 53.183 -74.854 -13.097 1.00 0.00 H ATOM 1169 HE ARG A 72 52.881 -73.109 -15.210 1.00 0.00 H ATOM 1170 HH11 ARG A 72 55.462 -74.559 -14.395 1.00 0.00 H ATOM 1171 HH12 ARG A 72 56.557 -73.227 -14.225 1.00 0.00 H ATOM 1172 HH21 ARG A 72 54.047 -70.836 -14.119 1.00 0.00 H ATOM 1173 HH22 ARG A 72 55.755 -71.118 -14.071 1.00 0.00 H ATOM 1174 N LEU A 73 49.045 -74.914 -17.381 0.45 28.93 N ATOM 1175 CA LEU A 73 48.841 -75.396 -18.752 0.45 30.76 C ATOM 1176 C LEU A 73 49.759 -74.644 -19.711 0.45 32.18 C ATOM 1177 O LEU A 73 49.800 -73.414 -19.708 0.45 32.31 O ATOM 1178 CB LEU A 73 47.382 -75.169 -19.166 0.45 30.53 C ATOM 1179 CG LEU A 73 46.439 -75.974 -18.257 0.45 30.16 C ATOM 1180 CD1 LEU A 73 45.010 -75.451 -18.426 0.45 29.57 C ATOM 1181 CD2 LEU A 73 46.470 -77.465 -18.632 0.45 29.11 C ATOM 1182 H LEU A 73 48.930 -73.960 -17.186 1.00 0.00 H ATOM 1183 HA LEU A 73 49.068 -76.452 -18.811 1.00 0.00 H ATOM 1184 HB2 LEU A 73 47.150 -74.117 -19.080 1.00 0.00 H ATOM 1185 HB3 LEU A 73 47.248 -75.479 -20.191 1.00 0.00 H ATOM 1186 HG LEU A 73 46.745 -75.853 -17.227 1.00 0.00 H ATOM 1187 HD11 LEU A 73 44.726 -75.507 -19.466 1.00 0.00 H ATOM 1188 HD12 LEU A 73 44.962 -74.424 -18.095 1.00 0.00 H ATOM 1189 HD13 LEU A 73 44.335 -76.052 -17.835 1.00 0.00 H ATOM 1190 HD21 LEU A 73 46.420 -77.574 -19.705 1.00 0.00 H ATOM 1191 HD22 LEU A 73 45.623 -77.965 -18.184 1.00 0.00 H ATOM 1192 HD23 LEU A 73 47.380 -77.914 -18.266 1.00 0.00 H ATOM 1193 N ARG A 74 50.492 -75.388 -20.534 0.45 33.82 N ATOM 1194 CA ARG A 74 51.402 -74.774 -21.495 0.45 35.33 C ATOM 1195 C ARG A 74 50.637 -74.264 -22.710 0.45 36.22 C ATOM 1196 O ARG A 74 51.053 -73.309 -23.366 0.45 36.70 O ATOM 1197 CB ARG A 74 52.469 -75.784 -21.927 0.45 36.91 C ATOM 1198 CG ARG A 74 51.814 -76.944 -22.680 0.45 38.62 C ATOM 1199 CD ARG A 74 52.865 -78.015 -22.978 0.45 39.75 C ATOM 1200 NE ARG A 74 53.916 -77.467 -23.828 0.45 41.13 N ATOM 1201 CZ ARG A 74 54.911 -78.229 -24.268 0.45 41.91 C ATOM 1202 NH1 ARG A 74 55.833 -78.640 -23.441 0.45 41.93 N ATOM 1203 NH2 ARG A 74 54.965 -78.567 -25.527 0.45 42.75 N ATOM 1204 H ARG A 74 50.419 -76.365 -20.495 1.00 0.00 H ATOM 1205 HA ARG A 74 51.889 -73.938 -21.023 1.00 0.00 H ATOM 1206 HB2 ARG A 74 53.185 -75.295 -22.572 1.00 0.00 H ATOM 1207 HB3 ARG A 74 52.976 -76.166 -21.053 1.00 0.00 H ATOM 1208 HG2 ARG A 74 51.027 -77.369 -22.074 1.00 0.00 H ATOM 1209 HG3 ARG A 74 51.400 -76.584 -23.608 1.00 0.00 H ATOM 1210 HD2 ARG A 74 53.300 -78.357 -22.051 1.00 0.00 H ATOM 1211 HD3 ARG A 74 52.394 -78.848 -23.479 1.00 0.00 H ATOM 1212 HE ARG A 74 53.887 -76.520 -24.079 1.00 0.00 H ATOM 1213 HH11 ARG A 74 55.790 -78.383 -22.475 1.00 0.00 H ATOM 1214 HH12 ARG A 74 56.583 -79.213 -23.772 1.00 0.00 H ATOM 1215 HH21 ARG A 74 54.256 -78.253 -26.160 1.00 0.00 H ATOM 1216 HH22 ARG A 74 55.715 -79.138 -25.860 1.00 0.00 H ATOM 1217 N GLY A 75 49.516 -74.909 -22.999 0.25 36.31 N ATOM 1218 CA GLY A 75 48.687 -74.518 -24.134 0.25 36.07 C ATOM 1219 C GLY A 75 49.251 -75.067 -25.440 0.25 36.16 C ATOM 1220 O GLY A 75 50.058 -75.996 -25.438 0.25 36.26 O ATOM 1221 H GLY A 75 49.239 -75.658 -22.434 1.00 0.00 H ATOM 1222 HA2 GLY A 75 47.686 -74.901 -23.991 1.00 0.00 H ATOM 1223 HA3 GLY A 75 48.649 -73.441 -24.193 1.00 0.00 H ATOM 1224 N GLY A 76 48.820 -74.486 -26.555 0.25 36.05 N ATOM 1225 CA GLY A 76 49.289 -74.924 -27.864 0.25 36.19 C ATOM 1226 C GLY A 76 50.810 -74.851 -27.950 0.25 36.20 C ATOM 1227 O GLY A 76 51.367 -73.894 -27.439 1.00 0.00 O ATOM 1228 OXT GLY A 76 51.394 -75.754 -28.526 1.00 0.00 O ATOM 1229 H GLY A 76 48.176 -73.749 -26.496 1.00 0.00 H ATOM 1230 HA2 GLY A 76 48.971 -75.944 -28.031 1.00 0.00 H ATOM 1231 HA3 GLY A 76 48.862 -74.289 -28.625 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MODEL 4 ATOM 1 N MET A 1 52.843 -89.493 8.945 1.00 9.67 N ATOM 2 CA MET A 1 51.702 -88.594 9.278 1.00 10.38 C ATOM 3 C MET A 1 50.840 -88.389 8.038 1.00 9.62 C ATOM 4 O MET A 1 51.323 -88.488 6.911 1.00 9.62 O ATOM 5 CB MET A 1 52.242 -87.249 9.774 1.00 13.77 C ATOM 6 CG MET A 1 53.169 -86.641 8.722 1.00 16.29 C ATOM 7 SD MET A 1 54.026 -85.211 9.437 1.00 17.17 S ATOM 8 CE MET A 1 53.884 -84.095 8.019 1.00 16.11 C ATOM 9 H1 MET A 1 52.860 -89.666 7.920 1.00 0.00 H ATOM 10 H2 MET A 1 52.730 -90.397 9.449 1.00 0.00 H ATOM 11 H3 MET A 1 53.735 -89.044 9.233 1.00 0.00 H ATOM 12 HA MET A 1 51.106 -89.049 10.055 1.00 0.00 H ATOM 13 HB2 MET A 1 51.415 -86.577 9.954 1.00 0.00 H ATOM 14 HB3 MET A 1 52.789 -87.397 10.689 1.00 0.00 H ATOM 15 HG2 MET A 1 53.894 -87.379 8.412 1.00 0.00 H ATOM 16 HG3 MET A 1 52.587 -86.326 7.868 1.00 0.00 H ATOM 17 HE1 MET A 1 54.122 -84.634 7.112 1.00 0.00 H ATOM 18 HE2 MET A 1 54.570 -83.272 8.137 1.00 0.00 H ATOM 19 HE3 MET A 1 52.874 -83.713 7.963 1.00 0.00 H ATOM 20 N GLN A 2 49.558 -88.108 8.255 1.00 9.27 N ATOM 21 CA GLN A 2 48.622 -87.893 7.152 1.00 9.07 C ATOM 22 C GLN A 2 48.443 -86.406 6.891 1.00 8.72 C ATOM 23 O GLN A 2 48.345 -85.597 7.819 1.00 8.22 O ATOM 24 CB GLN A 2 47.263 -88.502 7.504 1.00 14.46 C ATOM 25 CG GLN A 2 47.362 -90.027 7.496 1.00 17.01 C ATOM 26 CD GLN A 2 46.075 -90.633 8.047 1.00 20.10 C ATOM 27 OE1 GLN A 2 45.378 -89.997 8.837 1.00 21.89 O ATOM 28 NE2 GLN A 2 45.715 -91.829 7.672 1.00 19.49 N ATOM 29 H GLN A 2 49.237 -88.056 9.179 1.00 0.00 H ATOM 30 HA GLN A 2 48.999 -88.381 6.264 1.00 0.00 H ATOM 31 HB2 GLN A 2 46.963 -88.166 8.486 1.00 0.00 H ATOM 32 HB3 GLN A 2 46.529 -88.187 6.777 1.00 0.00 H ATOM 33 HG2 GLN A 2 47.512 -90.368 6.482 1.00 0.00 H ATOM 34 HG3 GLN A 2 48.195 -90.337 8.108 1.00 0.00 H ATOM 35 HE21 GLN A 2 46.269 -92.333 7.040 1.00 0.00 H ATOM 36 HE22 GLN A 2 44.889 -92.224 8.023 1.00 0.00 H ATOM 37 N ILE A 3 48.361 -86.063 5.601 1.00 5.87 N ATOM 38 CA ILE A 3 48.148 -84.687 5.169 1.00 5.07 C ATOM 39 C ILE A 3 47.000 -84.658 4.162 1.00 4.01 C ATOM 40 O ILE A 3 46.574 -85.704 3.665 1.00 4.61 O ATOM 41 CB ILE A 3 49.429 -84.082 4.578 1.00 6.55 C ATOM 42 CG1 ILE A 3 49.853 -84.804 3.291 1.00 4.72 C ATOM 43 CG2 ILE A 3 50.560 -84.194 5.606 1.00 5.58 C ATOM 44 CD1 ILE A 3 50.896 -83.949 2.570 1.00 10.83 C ATOM 45 H ILE A 3 48.415 -86.760 4.917 1.00 0.00 H ATOM 46 HA ILE A 3 47.855 -84.086 6.021 1.00 0.00 H ATOM 47 HB ILE A 3 49.251 -83.037 4.367 1.00 0.00 H ATOM 48 HG12 ILE A 3 50.281 -85.765 3.540 1.00 0.00 H ATOM 49 HG13 ILE A 3 49.003 -84.945 2.643 1.00 0.00 H ATOM 50 HG21 ILE A 3 50.302 -83.628 6.490 1.00 0.00 H ATOM 51 HG22 ILE A 3 51.473 -83.804 5.182 1.00 0.00 H ATOM 52 HG23 ILE A 3 50.703 -85.232 5.875 1.00 0.00 H ATOM 53 HD11 ILE A 3 50.486 -82.966 2.382 1.00 0.00 H ATOM 54 HD12 ILE A 3 51.161 -84.414 1.633 1.00 0.00 H ATOM 55 HD13 ILE A 3 51.776 -83.856 3.190 1.00 0.00 H ATOM 56 N PHE A 4 46.498 -83.456 3.870 1.00 4.55 N ATOM 57 CA PHE A 4 45.386 -83.304 2.923 1.00 4.68 C ATOM 58 C PHE A 4 45.733 -82.309 1.821 1.00 5.30 C ATOM 59 O PHE A 4 46.300 -81.262 2.086 1.00 5.58 O ATOM 60 CB PHE A 4 44.153 -82.820 3.686 1.00 4.83 C ATOM 61 CG PHE A 4 43.739 -83.888 4.674 1.00 7.97 C ATOM 62 CD1 PHE A 4 44.518 -84.129 5.813 1.00 6.69 C ATOM 63 CD2 PHE A 4 42.584 -84.648 4.445 1.00 8.34 C ATOM 64 CE1 PHE A 4 44.143 -85.127 6.720 1.00 9.10 C ATOM 65 CE2 PHE A 4 42.208 -85.643 5.354 1.00 10.61 C ATOM 66 CZ PHE A 4 42.987 -85.883 6.491 1.00 8.90 C ATOM 67 H PHE A 4 46.888 -82.658 4.270 1.00 0.00 H ATOM 68 HA PHE A 4 45.160 -84.260 2.472 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.390 -81.908 4.213 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.348 -82.632 2.997 1.00 0.00 H ATOM 71 HD1 PHE A 4 45.408 -83.545 5.994 1.00 0.00 H ATOM 72 HD2 PHE A 4 41.982 -84.463 3.569 1.00 0.00 H ATOM 73 HE1 PHE A 4 44.746 -85.314 7.594 1.00 0.00 H ATOM 74 HE2 PHE A 4 41.316 -86.226 5.178 1.00 0.00 H ATOM 75 HZ PHE A 4 42.699 -86.652 7.192 1.00 0.00 H ATOM 76 N VAL A 5 45.355 -82.637 0.581 1.00 4.44 N ATOM 77 CA VAL A 5 45.600 -81.739 -0.558 1.00 3.87 C ATOM 78 C VAL A 5 44.267 -81.369 -1.200 1.00 4.93 C ATOM 79 O VAL A 5 43.500 -82.244 -1.598 1.00 6.84 O ATOM 80 CB VAL A 5 46.498 -82.409 -1.604 1.00 2.99 C ATOM 81 CG1 VAL A 5 46.794 -81.407 -2.728 1.00 5.28 C ATOM 82 CG2 VAL A 5 47.823 -82.828 -0.956 1.00 9.13 C ATOM 83 H VAL A 5 44.883 -83.480 0.428 1.00 0.00 H ATOM 84 HA VAL A 5 46.086 -80.838 -0.212 1.00 0.00 H ATOM 85 HB VAL A 5 45.998 -83.275 -2.011 1.00 0.00 H ATOM 86 HG11 VAL A 5 45.878 -81.163 -3.247 1.00 0.00 H ATOM 87 HG12 VAL A 5 47.495 -81.845 -3.424 1.00 0.00 H ATOM 88 HG13 VAL A 5 47.220 -80.508 -2.307 1.00 0.00 H ATOM 89 HG21 VAL A 5 48.442 -81.953 -0.796 1.00 0.00 H ATOM 90 HG22 VAL A 5 48.338 -83.519 -1.605 1.00 0.00 H ATOM 91 HG23 VAL A 5 47.625 -83.304 -0.007 1.00 0.00 H ATOM 92 N LYS A 6 44.001 -80.067 -1.328 1.00 6.04 N ATOM 93 CA LYS A 6 42.762 -79.600 -1.958 1.00 6.12 C ATOM 94 C LYS A 6 43.034 -79.181 -3.405 1.00 6.57 C ATOM 95 O LYS A 6 44.052 -78.557 -3.699 1.00 5.76 O ATOM 96 CB LYS A 6 42.167 -78.400 -1.184 1.00 7.45 C ATOM 97 CG LYS A 6 41.231 -78.885 -0.060 1.00 11.12 C ATOM 98 CD LYS A 6 40.401 -77.713 0.475 1.00 14.54 C ATOM 99 CE LYS A 6 41.299 -76.505 0.753 1.00 18.84 C ATOM 100 NZ LYS A 6 40.588 -75.557 1.658 1.00 20.55 N ATOM 101 H LYS A 6 44.657 -79.409 -1.017 1.00 0.00 H ATOM 102 HA LYS A 6 42.045 -80.406 -1.970 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.976 -77.832 -0.748 1.00 0.00 H ATOM 104 HB3 LYS A 6 41.617 -77.770 -1.870 1.00 0.00 H ATOM 105 HG2 LYS A 6 40.557 -79.633 -0.449 1.00 0.00 H ATOM 106 HG3 LYS A 6 41.809 -79.308 0.748 1.00 0.00 H ATOM 107 HD2 LYS A 6 39.653 -77.443 -0.255 1.00 0.00 H ATOM 108 HD3 LYS A 6 39.916 -78.013 1.392 1.00 0.00 H ATOM 109 HE2 LYS A 6 42.213 -76.834 1.223 1.00 0.00 H ATOM 110 HE3 LYS A 6 41.528 -76.009 -0.179 1.00 0.00 H ATOM 111 HZ1 LYS A 6 40.028 -74.890 1.091 1.00 0.00 H ATOM 112 HZ2 LYS A 6 41.285 -75.032 2.225 1.00 0.00 H ATOM 113 HZ3 LYS A 6 39.956 -76.089 2.289 1.00 0.00 H ATOM 114 N THR A 7 42.102 -79.518 -4.303 1.00 7.41 N ATOM 115 CA THR A 7 42.241 -79.159 -5.716 1.00 7.48 C ATOM 116 C THR A 7 41.357 -77.963 -6.060 1.00 8.75 C ATOM 117 O THR A 7 40.439 -77.599 -5.326 1.00 8.58 O ATOM 118 CB THR A 7 41.850 -80.333 -6.613 1.00 9.61 C ATOM 119 OG1 THR A 7 40.448 -80.543 -6.547 1.00 11.78 O ATOM 120 CG2 THR A 7 42.585 -81.606 -6.184 1.00 9.17 C ATOM 121 H THR A 7 41.308 -80.003 -4.006 1.00 0.00 H ATOM 122 HA THR A 7 43.275 -78.901 -5.910 1.00 0.00 H ATOM 123 HB THR A 7 42.137 -80.111 -7.630 1.00 0.00 H ATOM 124 HG1 THR A 7 40.053 -80.152 -7.330 1.00 0.00 H ATOM 125 HG21 THR A 7 42.112 -82.015 -5.304 1.00 0.00 H ATOM 126 HG22 THR A 7 43.615 -81.369 -5.963 1.00 0.00 H ATOM 127 HG23 THR A 7 42.546 -82.331 -6.984 1.00 0.00 H ATOM 128 N LEU A 8 41.665 -77.384 -7.197 1.00 9.84 N ATOM 129 CA LEU A 8 40.934 -76.235 -7.702 1.00 14.15 C ATOM 130 C LEU A 8 39.459 -76.578 -7.909 1.00 17.37 C ATOM 131 O LEU A 8 38.621 -75.681 -8.004 1.00 17.01 O ATOM 132 CB LEU A 8 41.532 -75.821 -9.060 1.00 16.63 C ATOM 133 CG LEU A 8 42.865 -75.001 -8.945 1.00 18.88 C ATOM 134 CD1 LEU A 8 43.469 -74.967 -7.524 1.00 19.31 C ATOM 135 CD2 LEU A 8 43.916 -75.576 -9.910 1.00 18.59 C ATOM 136 H LEU A 8 42.436 -77.728 -7.728 1.00 0.00 H ATOM 137 HA LEU A 8 41.001 -75.421 -7.008 1.00 0.00 H ATOM 138 HB2 LEU A 8 41.710 -76.721 -9.631 1.00 0.00 H ATOM 139 HB3 LEU A 8 40.796 -75.222 -9.586 1.00 0.00 H ATOM 140 HG LEU A 8 42.658 -73.996 -9.245 1.00 0.00 H ATOM 141 HD11 LEU A 8 43.465 -75.953 -7.097 1.00 0.00 H ATOM 142 HD12 LEU A 8 42.902 -74.294 -6.901 1.00 0.00 H ATOM 143 HD13 LEU A 8 44.485 -74.609 -7.579 1.00 0.00 H ATOM 144 HD21 LEU A 8 44.328 -76.484 -9.496 1.00 0.00 H ATOM 145 HD22 LEU A 8 44.706 -74.854 -10.054 1.00 0.00 H ATOM 146 HD23 LEU A 8 43.453 -75.792 -10.862 1.00 0.00 H ATOM 147 N THR A 9 39.142 -77.870 -8.015 1.00 18.33 N ATOM 148 CA THR A 9 37.756 -78.284 -8.253 1.00 19.24 C ATOM 149 C THR A 9 37.018 -78.611 -6.957 1.00 19.48 C ATOM 150 O THR A 9 35.861 -79.030 -6.979 1.00 23.14 O ATOM 151 CB THR A 9 37.707 -79.450 -9.241 1.00 18.97 C ATOM 152 OG1 THR A 9 38.286 -80.599 -8.636 1.00 20.24 O ATOM 153 CG2 THR A 9 38.496 -79.082 -10.500 1.00 19.70 C ATOM 154 H THR A 9 39.843 -78.549 -7.951 1.00 0.00 H ATOM 155 HA THR A 9 37.219 -77.447 -8.679 1.00 0.00 H ATOM 156 HB THR A 9 36.682 -79.661 -9.502 1.00 0.00 H ATOM 157 HG1 THR A 9 39.240 -80.524 -8.713 1.00 0.00 H ATOM 158 HG21 THR A 9 37.981 -78.294 -11.030 1.00 0.00 H ATOM 159 HG22 THR A 9 38.583 -79.949 -11.138 1.00 0.00 H ATOM 160 HG23 THR A 9 39.484 -78.740 -10.221 1.00 0.00 H ATOM 161 N GLY A 10 37.681 -78.367 -5.828 1.00 19.43 N ATOM 162 CA GLY A 10 37.065 -78.582 -4.520 1.00 18.74 C ATOM 163 C GLY A 10 37.218 -80.005 -3.992 1.00 17.62 C ATOM 164 O GLY A 10 36.547 -80.402 -3.040 1.00 19.74 O ATOM 165 H GLY A 10 38.587 -77.998 -5.873 1.00 0.00 H ATOM 166 HA2 GLY A 10 37.524 -77.908 -3.808 1.00 0.00 H ATOM 167 HA3 GLY A 10 36.012 -78.349 -4.588 1.00 0.00 H ATOM 168 N LYS A 11 38.112 -80.767 -4.618 1.00 13.56 N ATOM 169 CA LYS A 11 38.337 -82.148 -4.185 1.00 11.91 C ATOM 170 C LYS A 11 39.431 -82.195 -3.127 1.00 10.18 C ATOM 171 O LYS A 11 40.416 -81.473 -3.238 1.00 9.10 O ATOM 172 CB LYS A 11 38.781 -83.026 -5.357 1.00 13.43 C ATOM 173 CG LYS A 11 38.775 -84.497 -4.934 1.00 16.69 C ATOM 174 CD LYS A 11 39.220 -85.370 -6.109 1.00 17.92 C ATOM 175 CE LYS A 11 39.213 -86.840 -5.684 1.00 20.81 C ATOM 176 NZ LYS A 11 39.628 -87.693 -6.833 1.00 21.93 N ATOM 177 H LYS A 11 38.641 -80.403 -5.360 1.00 0.00 H ATOM 178 HA LYS A 11 37.412 -82.545 -3.789 1.00 0.00 H ATOM 179 HB2 LYS A 11 38.112 -82.880 -6.193 1.00 0.00 H ATOM 180 HB3 LYS A 11 39.779 -82.744 -5.657 1.00 0.00 H ATOM 181 HG2 LYS A 11 39.454 -84.635 -4.105 1.00 0.00 H ATOM 182 HG3 LYS A 11 37.778 -84.781 -4.634 1.00 0.00 H ATOM 183 HD2 LYS A 11 38.540 -85.230 -6.938 1.00 0.00 H ATOM 184 HD3 LYS A 11 40.218 -85.088 -6.410 1.00 0.00 H ATOM 185 HE2 LYS A 11 39.903 -86.981 -4.864 1.00 0.00 H ATOM 186 HE3 LYS A 11 38.219 -87.119 -5.369 1.00 0.00 H ATOM 187 HZ1 LYS A 11 40.192 -88.494 -6.485 1.00 0.00 H ATOM 188 HZ2 LYS A 11 40.198 -87.128 -7.496 1.00 0.00 H ATOM 189 HZ3 LYS A 11 38.783 -88.052 -7.321 1.00 0.00 H ATOM 190 N THR A 12 39.284 -83.064 -2.120 1.00 9.63 N ATOM 191 CA THR A 12 40.319 -83.190 -1.083 1.00 9.85 C ATOM 192 C THR A 12 40.904 -84.597 -1.137 1.00 11.66 C ATOM 193 O THR A 12 40.169 -85.583 -1.083 1.00 12.33 O ATOM 194 CB THR A 12 39.738 -82.920 0.309 1.00 10.85 C ATOM 195 OG1 THR A 12 39.209 -81.601 0.348 1.00 10.91 O ATOM 196 CG2 THR A 12 40.862 -83.040 1.342 1.00 9.63 C ATOM 197 H THR A 12 38.492 -83.638 -2.086 1.00 0.00 H ATOM 198 HA THR A 12 41.111 -82.478 -1.281 1.00 0.00 H ATOM 199 HB THR A 12 38.962 -83.635 0.530 1.00 0.00 H ATOM 200 HG1 THR A 12 38.713 -81.456 -0.462 1.00 0.00 H ATOM 201 HG21 THR A 12 41.694 -82.417 1.046 1.00 0.00 H ATOM 202 HG22 THR A 12 41.187 -84.068 1.402 1.00 0.00 H ATOM 203 HG23 THR A 12 40.500 -82.720 2.309 1.00 0.00 H ATOM 204 N ILE A 13 42.232 -84.688 -1.220 1.00 10.42 N ATOM 205 CA ILE A 13 42.908 -85.988 -1.254 1.00 11.84 C ATOM 206 C ILE A 13 43.693 -86.192 0.036 1.00 10.55 C ATOM 207 O ILE A 13 44.356 -85.276 0.519 1.00 11.92 O ATOM 208 CB ILE A 13 43.894 -86.080 -2.429 1.00 14.86 C ATOM 209 CG1 ILE A 13 43.241 -85.493 -3.681 1.00 14.87 C ATOM 210 CG2 ILE A 13 44.260 -87.545 -2.683 1.00 17.08 C ATOM 211 CD1 ILE A 13 44.135 -85.724 -4.901 1.00 16.46 C ATOM 212 H ILE A 13 42.767 -83.867 -1.254 1.00 0.00 H ATOM 213 HA ILE A 13 42.175 -86.779 -1.336 1.00 0.00 H ATOM 214 HB ILE A 13 44.792 -85.522 -2.197 1.00 0.00 H ATOM 215 HG12 ILE A 13 42.284 -85.964 -3.843 1.00 0.00 H ATOM 216 HG13 ILE A 13 43.101 -84.431 -3.544 1.00 0.00 H ATOM 217 HG21 ILE A 13 44.483 -88.027 -1.743 1.00 0.00 H ATOM 218 HG22 ILE A 13 45.124 -87.594 -3.328 1.00 0.00 H ATOM 219 HG23 ILE A 13 43.428 -88.046 -3.156 1.00 0.00 H ATOM 220 HD11 ILE A 13 43.812 -85.086 -5.709 1.00 0.00 H ATOM 221 HD12 ILE A 13 44.066 -86.758 -5.207 1.00 0.00 H ATOM 222 HD13 ILE A 13 45.159 -85.492 -4.646 1.00 0.00 H ATOM 223 N THR A 14 43.631 -87.411 0.578 1.00 9.39 N ATOM 224 CA THR A 14 44.363 -87.734 1.802 1.00 9.63 C ATOM 225 C THR A 14 45.607 -88.525 1.430 1.00 11.20 C ATOM 226 O THR A 14 45.528 -89.482 0.659 1.00 11.63 O ATOM 227 CB THR A 14 43.489 -88.561 2.749 1.00 10.38 C ATOM 228 OG1 THR A 14 42.328 -87.817 3.087 1.00 16.30 O ATOM 229 CG2 THR A 14 44.275 -88.887 4.020 1.00 11.66 C ATOM 230 H THR A 14 43.103 -88.110 0.155 1.00 0.00 H ATOM 231 HA THR A 14 44.659 -86.819 2.301 1.00 0.00 H ATOM 232 HB THR A 14 43.201 -89.480 2.263 1.00 0.00 H ATOM 233 HG1 THR A 14 41.814 -88.337 3.709 1.00 0.00 H ATOM 234 HG21 THR A 14 45.076 -89.572 3.782 1.00 0.00 H ATOM 235 HG22 THR A 14 43.615 -89.343 4.743 1.00 0.00 H ATOM 236 HG23 THR A 14 44.688 -87.978 4.431 1.00 0.00 H ATOM 237 N LEU A 15 46.759 -88.116 1.959 1.00 8.29 N ATOM 238 CA LEU A 15 48.020 -88.794 1.649 1.00 9.03 C ATOM 239 C LEU A 15 48.745 -89.191 2.926 1.00 8.59 C ATOM 240 O LEU A 15 48.683 -88.481 3.930 1.00 7.79 O ATOM 241 CB LEU A 15 48.919 -87.849 0.847 1.00 11.08 C ATOM 242 CG LEU A 15 48.218 -87.427 -0.451 1.00 15.79 C ATOM 243 CD1 LEU A 15 49.064 -86.359 -1.150 1.00 15.88 C ATOM 244 CD2 LEU A 15 48.043 -88.640 -1.384 1.00 15.27 C ATOM 245 H LEU A 15 46.765 -87.344 2.561 1.00 0.00 H ATOM 246 HA LEU A 15 47.828 -89.677 1.056 1.00 0.00 H ATOM 247 HB2 LEU A 15 49.131 -86.971 1.441 1.00 0.00 H ATOM 248 HB3 LEU A 15 49.844 -88.351 0.608 1.00 0.00 H ATOM 249 HG LEU A 15 47.248 -87.011 -0.213 1.00 0.00 H ATOM 250 HD11 LEU A 15 48.504 -85.935 -1.970 1.00 0.00 H ATOM 251 HD12 LEU A 15 49.971 -86.808 -1.528 1.00 0.00 H ATOM 252 HD13 LEU A 15 49.315 -85.580 -0.445 1.00 0.00 H ATOM 253 HD21 LEU A 15 48.904 -89.288 -1.308 1.00 0.00 H ATOM 254 HD22 LEU A 15 47.939 -88.301 -2.405 1.00 0.00 H ATOM 255 HD23 LEU A 15 47.155 -89.186 -1.101 1.00 0.00 H ATOM 256 N GLU A 16 49.499 -90.289 2.861 1.00 11.04 N ATOM 257 CA GLU A 16 50.310 -90.723 3.997 1.00 11.50 C ATOM 258 C GLU A 16 51.734 -90.287 3.687 1.00 10.13 C ATOM 259 O GLU A 16 52.292 -90.657 2.654 1.00 9.83 O ATOM 260 CB GLU A 16 50.222 -92.242 4.188 1.00 17.22 C ATOM 261 CG GLU A 16 51.088 -92.680 5.377 1.00 23.33 C ATOM 262 CD GLU A 16 50.484 -92.173 6.680 1.00 26.99 C ATOM 263 OE1 GLU A 16 49.306 -91.862 6.682 1.00 28.86 O ATOM 264 OE2 GLU A 16 51.210 -92.105 7.658 1.00 28.90 O ATOM 265 H GLU A 16 49.552 -90.782 2.014 1.00 0.00 H ATOM 266 HA GLU A 16 49.969 -90.208 4.887 1.00 0.00 H ATOM 267 HB2 GLU A 16 49.195 -92.519 4.374 1.00 0.00 H ATOM 268 HB3 GLU A 16 50.570 -92.736 3.293 1.00 0.00 H ATOM 269 HG2 GLU A 16 51.133 -93.759 5.402 1.00 0.00 H ATOM 270 HG3 GLU A 16 52.086 -92.286 5.267 1.00 0.00 H ATOM 271 N VAL A 17 52.311 -89.475 4.567 1.00 8.99 N ATOM 272 CA VAL A 17 53.664 -88.966 4.354 1.00 8.85 C ATOM 273 C VAL A 17 54.458 -88.947 5.649 1.00 8.04 C ATOM 274 O VAL A 17 53.908 -89.064 6.744 1.00 8.99 O ATOM 275 CB VAL A 17 53.596 -87.538 3.810 1.00 9.78 C ATOM 276 CG1 VAL A 17 52.880 -87.516 2.459 1.00 12.05 C ATOM 277 CG2 VAL A 17 52.834 -86.664 4.809 1.00 10.54 C ATOM 278 H VAL A 17 51.821 -89.211 5.373 1.00 0.00 H ATOM 279 HA VAL A 17 54.179 -89.586 3.634 1.00 0.00 H ATOM 280 HB VAL A 17 54.598 -87.154 3.689 1.00 0.00 H ATOM 281 HG11 VAL A 17 52.945 -86.526 2.033 1.00 0.00 H ATOM 282 HG12 VAL A 17 51.842 -87.780 2.598 1.00 0.00 H ATOM 283 HG13 VAL A 17 53.346 -88.227 1.792 1.00 0.00 H ATOM 284 HG21 VAL A 17 51.901 -87.141 5.067 1.00 0.00 H ATOM 285 HG22 VAL A 17 52.635 -85.700 4.364 1.00 0.00 H ATOM 286 HG23 VAL A 17 53.431 -86.533 5.699 1.00 0.00 H ATOM 287 N GLU A 18 55.760 -88.737 5.496 1.00 7.29 N ATOM 288 CA GLU A 18 56.670 -88.625 6.633 1.00 7.08 C ATOM 289 C GLU A 18 57.272 -87.217 6.594 1.00 6.45 C ATOM 290 O GLU A 18 57.431 -86.666 5.505 1.00 5.28 O ATOM 291 CB GLU A 18 57.769 -89.688 6.536 1.00 10.28 C ATOM 292 CG GLU A 18 57.136 -91.077 6.654 1.00 12.65 C ATOM 293 CD GLU A 18 56.362 -91.386 5.377 1.00 14.15 C ATOM 294 OE1 GLU A 18 56.935 -91.238 4.311 1.00 14.33 O ATOM 295 OE2 GLU A 18 55.208 -91.766 5.485 1.00 18.17 O ATOM 296 H GLU A 18 56.115 -88.614 4.587 1.00 0.00 H ATOM 297 HA GLU A 18 56.111 -88.763 7.542 1.00 0.00 H ATOM 298 HB2 GLU A 18 58.283 -89.608 5.588 1.00 0.00 H ATOM 299 HB3 GLU A 18 58.480 -89.539 7.333 1.00 0.00 H ATOM 300 HG2 GLU A 18 57.909 -91.821 6.777 1.00 0.00 H ATOM 301 HG3 GLU A 18 56.447 -91.083 7.486 1.00 0.00 H ATOM 302 N PRO A 19 57.593 -86.590 7.707 1.00 7.24 N ATOM 303 CA PRO A 19 58.147 -85.215 7.660 1.00 7.07 C ATOM 304 C PRO A 19 59.396 -85.110 6.785 1.00 6.65 C ATOM 305 O PRO A 19 59.726 -84.032 6.290 1.00 6.37 O ATOM 306 CB PRO A 19 58.452 -84.841 9.125 1.00 7.61 C ATOM 307 CG PRO A 19 57.633 -85.805 9.936 1.00 8.16 C ATOM 308 CD PRO A 19 57.485 -87.081 9.092 1.00 7.49 C ATOM 309 HA PRO A 19 57.388 -84.540 7.287 1.00 0.00 H ATOM 310 HB2 PRO A 19 59.507 -84.968 9.340 1.00 0.00 H ATOM 311 HB3 PRO A 19 58.145 -83.825 9.335 1.00 0.00 H ATOM 312 HG2 PRO A 19 58.115 -86.033 10.878 1.00 0.00 H ATOM 313 HG3 PRO A 19 56.651 -85.389 10.119 1.00 0.00 H ATOM 314 HD2 PRO A 19 58.286 -87.783 9.283 1.00 0.00 H ATOM 315 HD3 PRO A 19 56.521 -87.527 9.254 1.00 0.00 H ATOM 316 N SER A 20 60.093 -86.231 6.612 1.00 6.80 N ATOM 317 CA SER A 20 61.314 -86.251 5.810 1.00 6.28 C ATOM 318 C SER A 20 61.018 -86.434 4.324 1.00 8.45 C ATOM 319 O SER A 20 61.939 -86.434 3.508 1.00 7.26 O ATOM 320 CB SER A 20 62.238 -87.371 6.284 1.00 8.57 C ATOM 321 OG SER A 20 61.502 -88.584 6.377 1.00 11.13 O ATOM 322 H SER A 20 59.789 -87.058 7.043 1.00 0.00 H ATOM 323 HA SER A 20 61.830 -85.310 5.941 1.00 0.00 H ATOM 324 HB2 SER A 20 63.042 -87.498 5.578 1.00 0.00 H ATOM 325 HB3 SER A 20 62.650 -87.109 7.248 1.00 0.00 H ATOM 326 HG SER A 20 60.606 -88.411 6.076 1.00 0.00 H ATOM 327 N ASP A 21 59.744 -86.564 3.957 1.00 7.50 N ATOM 328 CA ASP A 21 59.400 -86.712 2.547 1.00 7.70 C ATOM 329 C ASP A 21 59.637 -85.379 1.858 1.00 7.08 C ATOM 330 O ASP A 21 59.386 -84.303 2.415 1.00 8.11 O ATOM 331 CB ASP A 21 57.932 -87.126 2.396 1.00 11.00 C ATOM 332 CG ASP A 21 57.761 -88.611 2.710 1.00 15.32 C ATOM 333 OD1 ASP A 21 58.747 -89.328 2.661 1.00 18.03 O ATOM 334 OD2 ASP A 21 56.644 -89.009 2.994 1.00 14.36 O ATOM 335 H ASP A 21 59.024 -86.520 4.620 1.00 0.00 H ATOM 336 HA ASP A 21 60.033 -87.468 2.106 1.00 0.00 H ATOM 337 HB2 ASP A 21 57.328 -86.550 3.083 1.00 0.00 H ATOM 338 HB3 ASP A 21 57.607 -86.932 1.385 1.00 0.00 H ATOM 339 N THR A 22 60.098 -85.482 0.610 1.00 5.37 N ATOM 340 CA THR A 22 60.347 -84.311 -0.211 1.00 6.01 C ATOM 341 C THR A 22 59.072 -83.893 -0.931 1.00 8.01 C ATOM 342 O THR A 22 58.173 -84.701 -1.142 1.00 8.11 O ATOM 343 CB THR A 22 61.420 -84.593 -1.257 1.00 8.92 C ATOM 344 OG1 THR A 22 60.975 -85.623 -2.128 1.00 10.22 O ATOM 345 CG2 THR A 22 62.736 -85.012 -0.598 1.00 9.65 C ATOM 346 H THR A 22 60.255 -86.372 0.230 1.00 0.00 H ATOM 347 HA THR A 22 60.678 -83.506 0.409 1.00 0.00 H ATOM 348 HB THR A 22 61.588 -83.691 -1.825 1.00 0.00 H ATOM 349 HG1 THR A 22 61.718 -85.890 -2.674 1.00 0.00 H ATOM 350 HG21 THR A 22 63.109 -84.200 0.008 1.00 0.00 H ATOM 351 HG22 THR A 22 63.460 -85.253 -1.362 1.00 0.00 H ATOM 352 HG23 THR A 22 62.567 -85.878 0.025 1.00 0.00 H ATOM 353 N ILE A 23 59.021 -82.629 -1.322 1.00 8.32 N ATOM 354 CA ILE A 23 57.868 -82.097 -2.049 1.00 9.92 C ATOM 355 C ILE A 23 57.698 -82.844 -3.373 1.00 10.01 C ATOM 356 O ILE A 23 56.581 -83.189 -3.757 1.00 8.71 O ATOM 357 CB ILE A 23 58.087 -80.599 -2.276 1.00 10.78 C ATOM 358 CG1 ILE A 23 58.092 -79.853 -0.930 1.00 11.38 C ATOM 359 CG2 ILE A 23 57.010 -80.034 -3.204 1.00 10.90 C ATOM 360 CD1 ILE A 23 56.777 -80.058 -0.170 1.00 12.30 C ATOM 361 H ILE A 23 59.781 -82.035 -1.119 1.00 0.00 H ATOM 362 HA ILE A 23 56.972 -82.246 -1.473 1.00 0.00 H ATOM 363 HB ILE A 23 59.044 -80.465 -2.742 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.911 -80.228 -0.338 1.00 0.00 H ATOM 365 HG13 ILE A 23 58.241 -78.798 -1.098 1.00 0.00 H ATOM 366 HG21 ILE A 23 56.035 -80.317 -2.836 1.00 0.00 H ATOM 367 HG22 ILE A 23 57.148 -80.430 -4.199 1.00 0.00 H ATOM 368 HG23 ILE A 23 57.086 -78.957 -3.231 1.00 0.00 H ATOM 369 HD11 ILE A 23 56.842 -80.964 0.405 1.00 0.00 H ATOM 370 HD12 ILE A 23 55.953 -80.129 -0.863 1.00 0.00 H ATOM 371 HD13 ILE A 23 56.615 -79.223 0.496 1.00 0.00 H ATOM 372 N GLU A 24 58.810 -83.127 -4.047 1.00 9.54 N ATOM 373 CA GLU A 24 58.765 -83.877 -5.303 1.00 11.81 C ATOM 374 C GLU A 24 58.167 -85.257 -5.043 1.00 11.14 C ATOM 375 O GLU A 24 57.439 -85.790 -5.874 1.00 10.62 O ATOM 376 CB GLU A 24 60.179 -84.037 -5.865 1.00 19.24 C ATOM 377 CG GLU A 24 60.124 -84.794 -7.194 1.00 27.76 C ATOM 378 CD GLU A 24 61.514 -84.855 -7.818 1.00 32.92 C ATOM 379 OE1 GLU A 24 62.458 -84.459 -7.153 1.00 34.80 O ATOM 380 OE2 GLU A 24 61.615 -85.294 -8.951 1.00 36.51 O ATOM 381 H GLU A 24 59.677 -82.854 -3.680 1.00 0.00 H ATOM 382 HA GLU A 24 58.144 -83.343 -6.022 1.00 0.00 H ATOM 383 HB2 GLU A 24 60.613 -83.064 -6.022 1.00 0.00 H ATOM 384 HB3 GLU A 24 60.784 -84.590 -5.163 1.00 0.00 H ATOM 385 HG2 GLU A 24 59.766 -85.799 -7.021 1.00 0.00 H ATOM 386 HG3 GLU A 24 59.452 -84.285 -7.868 1.00 0.00 H ATOM 387 N ASN A 25 58.489 -85.831 -3.884 1.00 9.43 N ATOM 388 CA ASN A 25 57.976 -87.155 -3.533 1.00 10.96 C ATOM 389 C ASN A 25 56.471 -87.083 -3.314 1.00 9.68 C ATOM 390 O ASN A 25 55.731 -87.937 -3.796 1.00 9.33 O ATOM 391 CB ASN A 25 58.665 -87.677 -2.271 1.00 16.78 C ATOM 392 CG ASN A 25 58.275 -89.132 -2.031 1.00 22.31 C ATOM 393 OD1 ASN A 25 57.192 -89.559 -2.430 1.00 25.66 O ATOM 394 ND2 ASN A 25 59.103 -89.924 -1.406 1.00 24.70 N ATOM 395 H ASN A 25 59.085 -85.365 -3.254 1.00 0.00 H ATOM 396 HA ASN A 25 58.173 -87.833 -4.349 1.00 0.00 H ATOM 397 HB2 ASN A 25 59.736 -87.608 -2.393 1.00 0.00 H ATOM 398 HB3 ASN A 25 58.361 -87.082 -1.423 1.00 0.00 H ATOM 399 HD21 ASN A 25 59.967 -89.582 -1.096 1.00 0.00 H ATOM 400 HD22 ASN A 25 58.860 -90.860 -1.249 1.00 0.00 H ATOM 401 N VAL A 26 56.015 -86.056 -2.600 1.00 6.52 N ATOM 402 CA VAL A 26 54.586 -85.903 -2.362 1.00 5.53 C ATOM 403 C VAL A 26 53.888 -85.772 -3.711 1.00 4.42 C ATOM 404 O VAL A 26 52.836 -86.375 -3.930 1.00 3.40 O ATOM 405 CB VAL A 26 54.291 -84.687 -1.479 1.00 3.86 C ATOM 406 CG1 VAL A 26 52.782 -84.430 -1.438 1.00 7.25 C ATOM 407 CG2 VAL A 26 54.812 -84.935 -0.062 1.00 8.12 C ATOM 408 H VAL A 26 56.645 -85.393 -2.245 1.00 0.00 H ATOM 409 HA VAL A 26 54.193 -86.802 -1.911 1.00 0.00 H ATOM 410 HB VAL A 26 54.785 -83.821 -1.896 1.00 0.00 H ATOM 411 HG11 VAL A 26 52.557 -83.736 -0.642 1.00 0.00 H ATOM 412 HG12 VAL A 26 52.263 -85.361 -1.261 1.00 0.00 H ATOM 413 HG13 VAL A 26 52.462 -84.013 -2.381 1.00 0.00 H ATOM 414 HG21 VAL A 26 54.393 -84.200 0.608 1.00 0.00 H ATOM 415 HG22 VAL A 26 55.889 -84.855 -0.055 1.00 0.00 H ATOM 416 HG23 VAL A 26 54.522 -85.924 0.261 1.00 0.00 H ATOM 417 N LYS A 27 54.492 -85.014 -4.637 1.00 2.64 N ATOM 418 CA LYS A 27 53.931 -84.860 -5.973 1.00 4.14 C ATOM 419 C LYS A 27 53.835 -86.226 -6.657 1.00 5.58 C ATOM 420 O LYS A 27 52.868 -86.509 -7.356 1.00 4.11 O ATOM 421 CB LYS A 27 54.825 -83.957 -6.836 1.00 3.97 C ATOM 422 CG LYS A 27 54.681 -82.463 -6.450 1.00 7.45 C ATOM 423 CD LYS A 27 54.841 -81.557 -7.711 1.00 9.02 C ATOM 424 CE LYS A 27 56.296 -81.085 -7.859 1.00 12.90 C ATOM 425 NZ LYS A 27 57.190 -82.261 -8.057 1.00 15.47 N ATOM 426 H LYS A 27 55.339 -84.574 -4.429 1.00 0.00 H ATOM 427 HA LYS A 27 52.946 -84.429 -5.898 1.00 0.00 H ATOM 428 HB2 LYS A 27 55.855 -84.261 -6.709 1.00 0.00 H ATOM 429 HB3 LYS A 27 54.549 -84.105 -7.868 1.00 0.00 H ATOM 430 HG2 LYS A 27 53.709 -82.266 -6.024 1.00 0.00 H ATOM 431 HG3 LYS A 27 55.456 -82.153 -5.759 1.00 0.00 H ATOM 432 HD2 LYS A 27 54.556 -82.089 -8.599 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.209 -80.690 -7.605 1.00 0.00 H ATOM 434 HE2 LYS A 27 56.375 -80.428 -8.711 1.00 0.00 H ATOM 435 HE3 LYS A 27 56.592 -80.553 -6.968 1.00 0.00 H ATOM 436 HZ1 LYS A 27 56.920 -83.017 -7.399 1.00 0.00 H ATOM 437 HZ2 LYS A 27 58.175 -81.980 -7.878 1.00 0.00 H ATOM 438 HZ3 LYS A 27 57.099 -82.606 -9.034 1.00 0.00 H ATOM 439 N ALA A 28 54.860 -87.056 -6.463 1.00 6.61 N ATOM 440 CA ALA A 28 54.885 -88.377 -7.082 1.00 7.74 C ATOM 441 C ALA A 28 53.731 -89.223 -6.564 1.00 9.17 C ATOM 442 O ALA A 28 53.111 -89.970 -7.319 1.00 11.45 O ATOM 443 CB ALA A 28 56.223 -89.074 -6.821 1.00 7.68 C ATOM 444 H ALA A 28 55.616 -86.771 -5.910 1.00 0.00 H ATOM 445 HA ALA A 28 54.765 -88.256 -8.149 1.00 0.00 H ATOM 446 HB1 ALA A 28 56.185 -90.082 -7.206 1.00 0.00 H ATOM 447 HB2 ALA A 28 56.413 -89.100 -5.759 1.00 0.00 H ATOM 448 HB3 ALA A 28 57.015 -88.529 -7.315 1.00 0.00 H ATOM 449 N LYS A 29 53.430 -89.086 -5.281 1.00 8.96 N ATOM 450 CA LYS A 29 52.326 -89.828 -4.694 1.00 7.90 C ATOM 451 C LYS A 29 51.009 -89.356 -5.306 1.00 6.92 C ATOM 452 O LYS A 29 50.134 -90.162 -5.603 1.00 6.87 O ATOM 453 CB LYS A 29 52.289 -89.634 -3.177 1.00 10.28 C ATOM 454 CG LYS A 29 53.480 -90.352 -2.541 1.00 14.94 C ATOM 455 CD LYS A 29 53.445 -90.158 -1.019 1.00 19.69 C ATOM 456 CE LYS A 29 54.639 -90.875 -0.352 1.00 22.63 C ATOM 457 NZ LYS A 29 54.145 -91.664 0.812 1.00 24.98 N ATOM 458 H LYS A 29 53.945 -88.461 -4.727 1.00 0.00 H ATOM 459 HA LYS A 29 52.452 -90.879 -4.911 1.00 0.00 H ATOM 460 HB2 LYS A 29 52.337 -88.579 -2.947 1.00 0.00 H ATOM 461 HB3 LYS A 29 51.371 -90.045 -2.785 1.00 0.00 H ATOM 462 HG2 LYS A 29 53.434 -91.406 -2.773 1.00 0.00 H ATOM 463 HG3 LYS A 29 54.398 -89.937 -2.930 1.00 0.00 H ATOM 464 HD2 LYS A 29 53.480 -89.100 -0.793 1.00 0.00 H ATOM 465 HD3 LYS A 29 52.525 -90.571 -0.633 1.00 0.00 H ATOM 466 HE2 LYS A 29 55.119 -91.543 -1.055 1.00 0.00 H ATOM 467 HE3 LYS A 29 55.359 -90.144 -0.007 1.00 0.00 H ATOM 468 HZ1 LYS A 29 53.411 -91.123 1.311 1.00 0.00 H ATOM 469 HZ2 LYS A 29 54.936 -91.859 1.459 1.00 0.00 H ATOM 470 HZ3 LYS A 29 53.742 -92.561 0.475 1.00 0.00 H ATOM 471 N ILE A 30 50.901 -88.041 -5.547 1.00 4.57 N ATOM 472 CA ILE A 30 49.711 -87.467 -6.179 1.00 5.58 C ATOM 473 C ILE A 30 49.591 -87.987 -7.614 1.00 7.26 C ATOM 474 O ILE A 30 48.495 -88.296 -8.068 1.00 9.46 O ATOM 475 CB ILE A 30 49.781 -85.936 -6.141 1.00 5.36 C ATOM 476 CG1 ILE A 30 49.597 -85.495 -4.678 1.00 2.94 C ATOM 477 CG2 ILE A 30 48.670 -85.335 -7.022 1.00 2.78 C ATOM 478 CD1 ILE A 30 49.594 -83.969 -4.566 1.00 2.00 C ATOM 479 H ILE A 30 51.649 -87.452 -5.316 1.00 0.00 H ATOM 480 HA ILE A 30 48.821 -87.783 -5.648 1.00 0.00 H ATOM 481 HB ILE A 30 50.749 -85.614 -6.495 1.00 0.00 H ATOM 482 HG12 ILE A 30 48.657 -85.876 -4.309 1.00 0.00 H ATOM 483 HG13 ILE A 30 50.409 -85.895 -4.089 1.00 0.00 H ATOM 484 HG21 ILE A 30 47.716 -85.748 -6.729 1.00 0.00 H ATOM 485 HG22 ILE A 30 48.861 -85.571 -8.058 1.00 0.00 H ATOM 486 HG23 ILE A 30 48.647 -84.263 -6.906 1.00 0.00 H ATOM 487 HD11 ILE A 30 49.846 -83.684 -3.555 1.00 0.00 H ATOM 488 HD12 ILE A 30 48.609 -83.596 -4.809 1.00 0.00 H ATOM 489 HD13 ILE A 30 50.318 -83.553 -5.250 1.00 0.00 H ATOM 490 N GLN A 31 50.714 -88.089 -8.322 1.00 7.06 N ATOM 491 CA GLN A 31 50.697 -88.584 -9.700 1.00 8.67 C ATOM 492 C GLN A 31 50.135 -89.999 -9.716 1.00 10.90 C ATOM 493 O GLN A 31 49.334 -90.361 -10.577 1.00 9.63 O ATOM 494 CB GLN A 31 52.131 -88.606 -10.247 1.00 9.12 C ATOM 495 CG GLN A 31 52.148 -89.185 -11.668 1.00 10.76 C ATOM 496 CD GLN A 31 53.562 -89.126 -12.239 1.00 13.78 C ATOM 497 OE1 GLN A 31 54.538 -89.202 -11.492 1.00 14.48 O ATOM 498 NE2 GLN A 31 53.731 -89.005 -13.528 1.00 14.76 N ATOM 499 H GLN A 31 51.570 -87.831 -7.921 1.00 0.00 H ATOM 500 HA GLN A 31 50.082 -87.938 -10.306 1.00 0.00 H ATOM 501 HB2 GLN A 31 52.520 -87.598 -10.270 1.00 0.00 H ATOM 502 HB3 GLN A 31 52.747 -89.214 -9.603 1.00 0.00 H ATOM 503 HG2 GLN A 31 51.820 -90.213 -11.643 1.00 0.00 H ATOM 504 HG3 GLN A 31 51.486 -88.612 -12.299 1.00 0.00 H ATOM 505 HE21 GLN A 31 52.953 -88.954 -14.122 1.00 0.00 H ATOM 506 HE22 GLN A 31 54.636 -88.967 -13.902 1.00 0.00 H ATOM 507 N ASP A 32 50.593 -90.787 -8.770 1.00 10.93 N ATOM 508 CA ASP A 32 50.164 -92.173 -8.687 1.00 14.01 C ATOM 509 C ASP A 32 48.649 -92.254 -8.497 1.00 14.04 C ATOM 510 O ASP A 32 47.987 -93.127 -9.058 1.00 13.39 O ATOM 511 CB ASP A 32 50.845 -92.848 -7.497 1.00 18.01 C ATOM 512 CG ASP A 32 52.334 -93.025 -7.777 1.00 24.33 C ATOM 513 OD1 ASP A 32 52.707 -92.988 -8.938 1.00 26.29 O ATOM 514 OD2 ASP A 32 53.080 -93.192 -6.826 1.00 25.17 O ATOM 515 H ASP A 32 51.257 -90.435 -8.134 1.00 0.00 H ATOM 516 HA ASP A 32 50.440 -92.690 -9.593 1.00 0.00 H ATOM 517 HB2 ASP A 32 50.704 -92.228 -6.625 1.00 0.00 H ATOM 518 HB3 ASP A 32 50.395 -93.818 -7.341 1.00 0.00 H ATOM 519 N LYS A 33 48.119 -91.367 -7.656 1.00 14.22 N ATOM 520 CA LYS A 33 46.690 -91.368 -7.337 1.00 14.00 C ATOM 521 C LYS A 33 45.805 -90.655 -8.374 1.00 12.37 C ATOM 522 O LYS A 33 44.671 -91.080 -8.600 1.00 12.17 O ATOM 523 CB LYS A 33 46.457 -90.674 -5.992 1.00 18.62 C ATOM 524 CG LYS A 33 47.299 -91.328 -4.867 1.00 24.00 C ATOM 525 CD LYS A 33 46.440 -91.501 -3.603 1.00 27.61 C ATOM 526 CE LYS A 33 47.299 -91.972 -2.412 1.00 27.64 C ATOM 527 NZ LYS A 33 47.221 -93.456 -2.304 1.00 30.06 N ATOM 528 H LYS A 33 48.707 -90.726 -7.205 1.00 0.00 H ATOM 529 HA LYS A 33 46.352 -92.389 -7.268 1.00 0.00 H ATOM 530 HB2 LYS A 33 46.730 -89.636 -6.120 1.00 0.00 H ATOM 531 HB3 LYS A 33 45.407 -90.731 -5.745 1.00 0.00 H ATOM 532 HG2 LYS A 33 47.660 -92.296 -5.186 1.00 0.00 H ATOM 533 HG3 LYS A 33 48.136 -90.693 -4.634 1.00 0.00 H ATOM 534 HD2 LYS A 33 45.974 -90.556 -3.362 1.00 0.00 H ATOM 535 HD3 LYS A 33 45.672 -92.235 -3.800 1.00 0.00 H ATOM 536 HE2 LYS A 33 48.330 -91.677 -2.550 1.00 0.00 H ATOM 537 HE3 LYS A 33 46.921 -91.528 -1.502 1.00 0.00 H ATOM 538 HZ1 LYS A 33 46.747 -93.716 -1.417 1.00 0.00 H ATOM 539 HZ2 LYS A 33 48.183 -93.855 -2.315 1.00 0.00 H ATOM 540 HZ3 LYS A 33 46.680 -93.834 -3.107 1.00 0.00 H ATOM 541 N GLU A 34 46.264 -89.524 -8.924 1.00 10.11 N ATOM 542 CA GLU A 34 45.421 -88.722 -9.838 1.00 10.07 C ATOM 543 C GLU A 34 45.864 -88.683 -11.306 1.00 9.32 C ATOM 544 O GLU A 34 45.080 -88.316 -12.181 1.00 11.61 O ATOM 545 CB GLU A 34 45.360 -87.297 -9.273 1.00 14.77 C ATOM 546 CG GLU A 34 44.619 -87.328 -7.931 1.00 18.75 C ATOM 547 CD GLU A 34 43.136 -87.619 -8.146 1.00 22.28 C ATOM 548 OE1 GLU A 34 42.667 -87.418 -9.254 1.00 21.95 O ATOM 549 OE2 GLU A 34 42.492 -88.039 -7.198 1.00 25.19 O ATOM 550 H GLU A 34 47.143 -89.180 -8.651 1.00 0.00 H ATOM 551 HA GLU A 34 44.416 -89.115 -9.819 1.00 0.00 H ATOM 552 HB2 GLU A 34 46.369 -86.936 -9.115 1.00 0.00 H ATOM 553 HB3 GLU A 34 44.854 -86.659 -9.980 1.00 0.00 H ATOM 554 HG2 GLU A 34 45.060 -88.132 -7.360 1.00 0.00 H ATOM 555 HG3 GLU A 34 44.738 -86.383 -7.423 1.00 0.00 H ATOM 556 N GLY A 35 47.098 -89.086 -11.579 1.00 7.22 N ATOM 557 CA GLY A 35 47.592 -89.113 -12.959 1.00 6.29 C ATOM 558 C GLY A 35 48.069 -87.742 -13.453 1.00 6.93 C ATOM 559 O GLY A 35 48.324 -87.551 -14.641 1.00 7.41 O ATOM 560 H GLY A 35 47.689 -89.389 -10.856 1.00 0.00 H ATOM 561 HA2 GLY A 35 48.414 -89.809 -13.012 1.00 0.00 H ATOM 562 HA3 GLY A 35 46.800 -89.447 -13.615 1.00 0.00 H ATOM 563 N ILE A 36 48.181 -86.799 -12.528 1.00 5.86 N ATOM 564 CA ILE A 36 48.624 -85.444 -12.870 1.00 6.07 C ATOM 565 C ILE A 36 50.166 -85.391 -12.889 1.00 6.36 C ATOM 566 O ILE A 36 50.786 -85.604 -11.848 1.00 6.18 O ATOM 567 CB ILE A 36 48.106 -84.461 -11.814 1.00 7.47 C ATOM 568 CG1 ILE A 36 46.582 -84.636 -11.613 1.00 8.52 C ATOM 569 CG2 ILE A 36 48.394 -83.032 -12.281 1.00 7.36 C ATOM 570 CD1 ILE A 36 46.184 -84.127 -10.223 1.00 9.49 C ATOM 571 H ILE A 36 47.947 -87.008 -11.596 1.00 0.00 H ATOM 572 HA ILE A 36 48.223 -85.164 -13.825 1.00 0.00 H ATOM 573 HB ILE A 36 48.619 -84.645 -10.879 1.00 0.00 H ATOM 574 HG12 ILE A 36 46.047 -84.075 -12.366 1.00 0.00 H ATOM 575 HG13 ILE A 36 46.317 -85.678 -11.693 1.00 0.00 H ATOM 576 HG21 ILE A 36 47.851 -82.837 -13.195 1.00 0.00 H ATOM 577 HG22 ILE A 36 49.450 -82.918 -12.463 1.00 0.00 H ATOM 578 HG23 ILE A 36 48.078 -82.335 -11.521 1.00 0.00 H ATOM 579 HD11 ILE A 36 45.131 -84.304 -10.064 1.00 0.00 H ATOM 580 HD12 ILE A 36 46.386 -83.069 -10.155 1.00 0.00 H ATOM 581 HD13 ILE A 36 46.754 -84.651 -9.470 1.00 0.00 H ATOM 582 N PRO A 37 50.817 -85.130 -14.018 1.00 8.65 N ATOM 583 CA PRO A 37 52.316 -85.089 -14.055 1.00 9.18 C ATOM 584 C PRO A 37 52.915 -84.019 -13.103 1.00 9.85 C ATOM 585 O PRO A 37 52.416 -82.895 -13.049 1.00 8.51 O ATOM 586 CB PRO A 37 52.664 -84.791 -15.526 1.00 11.42 C ATOM 587 CG PRO A 37 51.420 -85.090 -16.305 1.00 9.27 C ATOM 588 CD PRO A 37 50.241 -84.866 -15.353 1.00 8.33 C ATOM 589 HA PRO A 37 52.670 -86.054 -13.778 1.00 0.00 H ATOM 590 HB2 PRO A 37 52.939 -83.748 -15.644 1.00 0.00 H ATOM 591 HB3 PRO A 37 53.473 -85.426 -15.859 1.00 0.00 H ATOM 592 HG2 PRO A 37 51.344 -84.434 -17.163 1.00 0.00 H ATOM 593 HG3 PRO A 37 51.424 -86.121 -16.632 1.00 0.00 H ATOM 594 HD2 PRO A 37 49.878 -83.847 -15.413 1.00 0.00 H ATOM 595 HD3 PRO A 37 49.455 -85.571 -15.573 1.00 0.00 H ATOM 596 N PRO A 38 53.968 -84.343 -12.347 1.00 8.71 N ATOM 597 CA PRO A 38 54.614 -83.374 -11.388 1.00 9.08 C ATOM 598 C PRO A 38 55.003 -82.012 -11.998 1.00 9.28 C ATOM 599 O PRO A 38 55.004 -81.008 -11.286 1.00 6.50 O ATOM 600 CB PRO A 38 55.880 -84.103 -10.915 1.00 10.31 C ATOM 601 CG PRO A 38 55.588 -85.553 -11.089 1.00 10.81 C ATOM 602 CD PRO A 38 54.655 -85.660 -12.297 1.00 12.00 C ATOM 603 HA PRO A 38 53.945 -83.183 -10.569 1.00 0.00 H ATOM 604 HB2 PRO A 38 56.733 -83.817 -11.520 1.00 0.00 H ATOM 605 HB3 PRO A 38 56.071 -83.884 -9.874 1.00 0.00 H ATOM 606 HG2 PRO A 38 56.504 -86.103 -11.269 1.00 0.00 H ATOM 607 HG3 PRO A 38 55.088 -85.939 -10.211 1.00 0.00 H ATOM 608 HD2 PRO A 38 55.221 -85.832 -13.204 1.00 0.00 H ATOM 609 HD3 PRO A 38 53.945 -86.453 -12.130 1.00 0.00 H ATOM 610 N ASP A 39 55.359 -81.960 -13.277 1.00 11.20 N ATOM 611 CA ASP A 39 55.768 -80.687 -13.882 1.00 14.96 C ATOM 612 C ASP A 39 54.590 -79.738 -14.068 1.00 13.99 C ATOM 613 O ASP A 39 54.780 -78.537 -14.261 1.00 13.75 O ATOM 614 CB ASP A 39 56.483 -80.917 -15.218 1.00 24.16 C ATOM 615 CG ASP A 39 57.850 -81.552 -14.984 1.00 31.06 C ATOM 616 OD1 ASP A 39 58.351 -81.446 -13.877 1.00 35.55 O ATOM 617 OD2 ASP A 39 58.377 -82.135 -15.918 1.00 34.22 O ATOM 618 H ASP A 39 55.373 -82.783 -13.813 1.00 0.00 H ATOM 619 HA ASP A 39 56.467 -80.224 -13.201 1.00 0.00 H ATOM 620 HB2 ASP A 39 55.888 -81.576 -15.834 1.00 0.00 H ATOM 621 HB3 ASP A 39 56.608 -79.951 -15.684 1.00 0.00 H ATOM 622 N GLN A 40 53.374 -80.272 -14.019 1.00 11.60 N ATOM 623 CA GLN A 40 52.179 -79.446 -14.196 1.00 10.76 C ATOM 624 C GLN A 40 51.542 -79.101 -12.856 1.00 8.01 C ATOM 625 O GLN A 40 50.483 -78.476 -12.804 1.00 8.96 O ATOM 626 CB GLN A 40 51.152 -80.167 -15.074 1.00 11.14 C ATOM 627 CG GLN A 40 51.720 -80.355 -16.480 1.00 14.85 C ATOM 628 CD GLN A 40 51.816 -79.015 -17.201 1.00 16.11 C ATOM 629 OE1 GLN A 40 50.815 -78.504 -17.697 1.00 20.52 O ATOM 630 NE2 GLN A 40 52.971 -78.415 -17.289 1.00 18.16 N ATOM 631 H GLN A 40 53.276 -81.231 -13.843 1.00 0.00 H ATOM 632 HA GLN A 40 52.457 -78.526 -14.698 1.00 0.00 H ATOM 633 HB2 GLN A 40 50.927 -81.140 -14.658 1.00 0.00 H ATOM 634 HB3 GLN A 40 50.248 -79.580 -15.120 1.00 0.00 H ATOM 635 HG2 GLN A 40 52.703 -80.795 -16.411 1.00 0.00 H ATOM 636 HG3 GLN A 40 51.071 -81.013 -17.038 1.00 0.00 H ATOM 637 HE21 GLN A 40 53.768 -78.825 -16.894 1.00 0.00 H ATOM 638 HE22 GLN A 40 53.041 -77.554 -17.752 1.00 0.00 H ATOM 639 N GLN A 41 52.172 -79.552 -11.775 1.00 6.52 N ATOM 640 CA GLN A 41 51.636 -79.329 -10.431 1.00 3.87 C ATOM 641 C GLN A 41 52.409 -78.288 -9.631 1.00 4.79 C ATOM 642 O GLN A 41 53.640 -78.283 -9.611 1.00 6.34 O ATOM 643 CB GLN A 41 51.695 -80.643 -9.657 1.00 4.20 C ATOM 644 CG GLN A 41 50.754 -81.656 -10.296 1.00 3.20 C ATOM 645 CD GLN A 41 50.622 -82.874 -9.394 1.00 4.89 C ATOM 646 OE1 GLN A 41 50.651 -84.009 -9.869 1.00 5.21 O ATOM 647 NE2 GLN A 41 50.482 -82.700 -8.110 1.00 7.13 N ATOM 648 H GLN A 41 52.995 -80.073 -11.891 1.00 0.00 H ATOM 649 HA GLN A 41 50.602 -79.023 -10.499 1.00 0.00 H ATOM 650 HB2 GLN A 41 52.706 -81.027 -9.683 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.403 -80.476 -8.633 1.00 0.00 H ATOM 652 HG2 GLN A 41 49.783 -81.206 -10.436 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.157 -81.963 -11.249 1.00 0.00 H ATOM 654 HE21 GLN A 41 50.464 -81.794 -7.739 1.00 0.00 H ATOM 655 HE22 GLN A 41 50.392 -83.473 -7.519 1.00 0.00 H ATOM 656 N ARG A 42 51.657 -77.450 -8.916 1.00 5.73 N ATOM 657 CA ARG A 42 52.238 -76.438 -8.035 1.00 6.97 C ATOM 658 C ARG A 42 51.624 -76.612 -6.649 1.00 7.15 C ATOM 659 O ARG A 42 50.405 -76.562 -6.498 1.00 7.33 O ATOM 660 CB ARG A 42 51.958 -75.021 -8.540 1.00 13.23 C ATOM 661 CG ARG A 42 52.761 -74.762 -9.811 1.00 21.27 C ATOM 662 CD ARG A 42 52.479 -73.345 -10.314 1.00 26.14 C ATOM 663 NE ARG A 42 53.147 -73.124 -11.592 1.00 32.26 N ATOM 664 CZ ARG A 42 54.452 -72.876 -11.654 1.00 34.32 C ATOM 665 NH1 ARG A 42 54.901 -71.677 -11.405 1.00 35.30 N ATOM 666 NH2 ARG A 42 55.284 -73.833 -11.965 1.00 36.39 N ATOM 667 H ARG A 42 50.683 -77.540 -8.954 1.00 0.00 H ATOM 668 HA ARG A 42 53.300 -76.585 -7.965 1.00 0.00 H ATOM 669 HB2 ARG A 42 50.914 -74.926 -8.763 1.00 0.00 H ATOM 670 HB3 ARG A 42 52.236 -74.303 -7.785 1.00 0.00 H ATOM 671 HG2 ARG A 42 53.814 -74.869 -9.600 1.00 0.00 H ATOM 672 HG3 ARG A 42 52.469 -75.473 -10.568 1.00 0.00 H ATOM 673 HD2 ARG A 42 51.414 -73.216 -10.442 1.00 0.00 H ATOM 674 HD3 ARG A 42 52.840 -72.629 -9.590 1.00 0.00 H ATOM 675 HE ARG A 42 52.624 -73.159 -12.420 1.00 0.00 H ATOM 676 HH11 ARG A 42 54.263 -70.943 -11.168 1.00 0.00 H ATOM 677 HH12 ARG A 42 55.882 -71.490 -11.452 1.00 0.00 H ATOM 678 HH21 ARG A 42 54.939 -74.752 -12.158 1.00 0.00 H ATOM 679 HH22 ARG A 42 56.265 -73.647 -12.012 1.00 0.00 H ATOM 680 N LEU A 43 52.462 -76.829 -5.637 1.00 4.65 N ATOM 681 CA LEU A 43 51.986 -77.025 -4.263 1.00 3.51 C ATOM 682 C LEU A 43 52.202 -75.762 -3.442 1.00 5.56 C ATOM 683 O LEU A 43 53.285 -75.178 -3.443 1.00 4.19 O ATOM 684 CB LEU A 43 52.726 -78.218 -3.642 1.00 3.74 C ATOM 685 CG LEU A 43 52.291 -79.549 -4.275 1.00 6.32 C ATOM 686 CD1 LEU A 43 53.205 -80.662 -3.749 1.00 9.55 C ATOM 687 CD2 LEU A 43 50.833 -79.874 -3.893 1.00 6.41 C ATOM 688 H LEU A 43 53.426 -76.861 -5.818 1.00 0.00 H ATOM 689 HA LEU A 43 50.929 -77.232 -4.280 1.00 0.00 H ATOM 690 HB2 LEU A 43 53.792 -78.091 -3.769 1.00 0.00 H ATOM 691 HB3 LEU A 43 52.489 -78.218 -2.592 1.00 0.00 H ATOM 692 HG LEU A 43 52.383 -79.486 -5.350 1.00 0.00 H ATOM 693 HD11 LEU A 43 52.769 -81.624 -3.974 1.00 0.00 H ATOM 694 HD12 LEU A 43 53.320 -80.562 -2.679 1.00 0.00 H ATOM 695 HD13 LEU A 43 54.172 -80.587 -4.223 1.00 0.00 H ATOM 696 HD21 LEU A 43 50.658 -80.936 -3.996 1.00 0.00 H ATOM 697 HD22 LEU A 43 50.160 -79.343 -4.544 1.00 0.00 H ATOM 698 HD23 LEU A 43 50.648 -79.581 -2.870 1.00 0.00 H ATOM 699 N ILE A 44 51.135 -75.331 -2.767 1.00 4.58 N ATOM 700 CA ILE A 44 51.170 -74.111 -1.960 1.00 5.55 C ATOM 701 C ILE A 44 50.672 -74.363 -0.541 1.00 5.46 C ATOM 702 O ILE A 44 49.667 -75.047 -0.329 1.00 6.04 O ATOM 703 CB ILE A 44 50.308 -73.047 -2.647 1.00 6.80 C ATOM 704 CG1 ILE A 44 50.779 -72.927 -4.118 1.00 10.31 C ATOM 705 CG2 ILE A 44 50.452 -71.705 -1.906 1.00 7.39 C ATOM 706 CD1 ILE A 44 50.472 -71.546 -4.696 1.00 13.90 C ATOM 707 H ILE A 44 50.294 -75.827 -2.840 1.00 0.00 H ATOM 708 HA ILE A 44 52.183 -73.734 -1.912 1.00 0.00 H ATOM 709 HB ILE A 44 49.273 -73.357 -2.623 1.00 0.00 H ATOM 710 HG12 ILE A 44 51.846 -73.093 -4.174 1.00 0.00 H ATOM 711 HG13 ILE A 44 50.276 -73.677 -4.711 1.00 0.00 H ATOM 712 HG21 ILE A 44 49.720 -71.005 -2.284 1.00 0.00 H ATOM 713 HG22 ILE A 44 51.444 -71.309 -2.066 1.00 0.00 H ATOM 714 HG23 ILE A 44 50.290 -71.851 -0.849 1.00 0.00 H ATOM 715 HD11 ILE A 44 51.235 -70.853 -4.373 1.00 0.00 H ATOM 716 HD12 ILE A 44 49.508 -71.215 -4.343 1.00 0.00 H ATOM 717 HD13 ILE A 44 50.465 -71.600 -5.774 1.00 0.00 H ATOM 718 N PHE A 45 51.382 -73.779 0.426 1.00 6.75 N ATOM 719 CA PHE A 45 51.023 -73.903 1.837 1.00 4.70 C ATOM 720 C PHE A 45 51.204 -72.563 2.540 1.00 6.34 C ATOM 721 O PHE A 45 52.255 -71.931 2.437 1.00 5.45 O ATOM 722 CB PHE A 45 51.879 -74.971 2.523 1.00 5.51 C ATOM 723 CG PHE A 45 51.591 -74.971 4.007 1.00 5.98 C ATOM 724 CD1 PHE A 45 50.562 -75.766 4.522 1.00 5.87 C ATOM 725 CD2 PHE A 45 52.353 -74.169 4.865 1.00 6.86 C ATOM 726 CE1 PHE A 45 50.293 -75.761 5.896 1.00 6.64 C ATOM 727 CE2 PHE A 45 52.085 -74.163 6.239 1.00 6.68 C ATOM 728 CZ PHE A 45 51.055 -74.959 6.755 1.00 6.84 C ATOM 729 H PHE A 45 52.156 -73.237 0.178 1.00 0.00 H ATOM 730 HA PHE A 45 49.983 -74.194 1.913 1.00 0.00 H ATOM 731 HB2 PHE A 45 51.642 -75.939 2.110 1.00 0.00 H ATOM 732 HB3 PHE A 45 52.921 -74.758 2.360 1.00 0.00 H ATOM 733 HD1 PHE A 45 49.973 -76.381 3.859 1.00 0.00 H ATOM 734 HD2 PHE A 45 53.147 -73.555 4.467 1.00 0.00 H ATOM 735 HE1 PHE A 45 49.499 -76.375 6.293 1.00 0.00 H ATOM 736 HE2 PHE A 45 52.672 -73.544 6.901 1.00 0.00 H ATOM 737 HZ PHE A 45 50.848 -74.955 7.814 1.00 0.00 H ATOM 738 N ALA A 46 50.178 -72.149 3.267 1.00 6.53 N ATOM 739 CA ALA A 46 50.219 -70.898 4.006 1.00 7.15 C ATOM 740 C ALA A 46 50.676 -69.735 3.131 1.00 9.00 C ATOM 741 O ALA A 46 51.401 -68.848 3.582 1.00 11.15 O ATOM 742 CB ALA A 46 51.125 -71.058 5.230 1.00 8.99 C ATOM 743 H ALA A 46 49.376 -72.710 3.324 1.00 0.00 H ATOM 744 HA ALA A 46 49.221 -70.683 4.356 1.00 0.00 H ATOM 745 HB1 ALA A 46 51.271 -70.096 5.698 1.00 0.00 H ATOM 746 HB2 ALA A 46 52.082 -71.455 4.921 1.00 0.00 H ATOM 747 HB3 ALA A 46 50.664 -71.735 5.934 1.00 0.00 H ATOM 748 N GLY A 47 50.193 -69.721 1.888 1.00 9.35 N ATOM 749 CA GLY A 47 50.501 -68.628 0.972 1.00 11.68 C ATOM 750 C GLY A 47 51.877 -68.733 0.315 1.00 11.14 C ATOM 751 O GLY A 47 52.253 -67.841 -0.447 1.00 13.93 O ATOM 752 H GLY A 47 49.582 -70.430 1.600 1.00 0.00 H ATOM 753 HA2 GLY A 47 49.756 -68.593 0.191 1.00 0.00 H ATOM 754 HA3 GLY A 47 50.456 -67.700 1.525 1.00 0.00 H ATOM 755 N LYS A 48 52.651 -69.786 0.613 1.00 10.47 N ATOM 756 CA LYS A 48 53.999 -69.925 0.037 1.00 8.82 C ATOM 757 C LYS A 48 54.090 -71.116 -0.918 1.00 7.68 C ATOM 758 O LYS A 48 53.572 -72.195 -0.630 1.00 6.47 O ATOM 759 CB LYS A 48 55.027 -70.126 1.156 1.00 9.74 C ATOM 760 CG LYS A 48 54.835 -69.063 2.245 1.00 14.14 C ATOM 761 CD LYS A 48 55.689 -69.412 3.468 1.00 16.32 C ATOM 762 CE LYS A 48 57.168 -69.473 3.079 1.00 20.04 C ATOM 763 NZ LYS A 48 57.484 -68.374 2.122 1.00 23.92 N ATOM 764 H LYS A 48 52.339 -70.458 1.250 1.00 0.00 H ATOM 765 HA LYS A 48 54.259 -69.025 -0.504 1.00 0.00 H ATOM 766 HB2 LYS A 48 54.886 -71.116 1.562 1.00 0.00 H ATOM 767 HB3 LYS A 48 56.028 -70.056 0.755 1.00 0.00 H ATOM 768 HG2 LYS A 48 55.129 -68.097 1.862 1.00 0.00 H ATOM 769 HG3 LYS A 48 53.798 -69.029 2.539 1.00 0.00 H ATOM 770 HD2 LYS A 48 55.547 -68.658 4.229 1.00 0.00 H ATOM 771 HD3 LYS A 48 55.383 -70.374 3.853 1.00 0.00 H ATOM 772 HE2 LYS A 48 57.775 -69.361 3.965 1.00 0.00 H ATOM 773 HE3 LYS A 48 57.379 -70.426 2.618 1.00 0.00 H ATOM 774 HZ1 LYS A 48 57.360 -67.456 2.594 1.00 0.00 H ATOM 775 HZ2 LYS A 48 56.844 -68.433 1.303 1.00 0.00 H ATOM 776 HZ3 LYS A 48 58.468 -68.466 1.800 1.00 0.00 H ATOM 777 N GLN A 49 54.775 -70.916 -2.044 1.00 8.89 N ATOM 778 CA GLN A 49 54.954 -71.992 -3.019 1.00 7.18 C ATOM 779 C GLN A 49 56.059 -72.925 -2.515 1.00 8.23 C ATOM 780 O GLN A 49 57.148 -72.470 -2.164 1.00 9.70 O ATOM 781 CB GLN A 49 55.322 -71.385 -4.376 1.00 11.67 C ATOM 782 CG GLN A 49 55.134 -72.421 -5.489 1.00 15.82 C ATOM 783 CD GLN A 49 55.293 -71.756 -6.851 1.00 20.21 C ATOM 784 OE1 GLN A 49 55.348 -72.438 -7.874 1.00 23.23 O ATOM 785 NE2 GLN A 49 55.382 -70.456 -6.924 1.00 20.67 N ATOM 786 H GLN A 49 55.185 -70.042 -2.217 1.00 0.00 H ATOM 787 HA GLN A 49 54.029 -72.545 -3.108 1.00 0.00 H ATOM 788 HB2 GLN A 49 54.678 -70.533 -4.537 1.00 0.00 H ATOM 789 HB3 GLN A 49 56.351 -71.055 -4.357 1.00 0.00 H ATOM 790 HG2 GLN A 49 55.874 -73.200 -5.381 1.00 0.00 H ATOM 791 HG3 GLN A 49 54.147 -72.852 -5.417 1.00 0.00 H ATOM 792 HE21 GLN A 49 55.346 -69.916 -6.107 1.00 0.00 H ATOM 793 HE22 GLN A 49 55.488 -70.021 -7.795 1.00 0.00 H ATOM 794 N LEU A 50 55.775 -74.228 -2.469 1.00 6.51 N ATOM 795 CA LEU A 50 56.757 -75.206 -1.991 1.00 7.41 C ATOM 796 C LEU A 50 57.671 -75.677 -3.126 1.00 8.27 C ATOM 797 O LEU A 50 57.213 -75.933 -4.240 1.00 8.34 O ATOM 798 CB LEU A 50 56.034 -76.412 -1.385 1.00 7.13 C ATOM 799 CG LEU A 50 55.009 -75.939 -0.350 1.00 7.53 C ATOM 800 CD1 LEU A 50 54.236 -77.148 0.187 1.00 8.14 C ATOM 801 CD2 LEU A 50 55.720 -75.224 0.807 1.00 9.11 C ATOM 802 H LEU A 50 54.888 -74.536 -2.749 1.00 0.00 H ATOM 803 HA LEU A 50 57.366 -74.756 -1.221 1.00 0.00 H ATOM 804 HB2 LEU A 50 55.531 -76.970 -2.162 1.00 0.00 H ATOM 805 HB3 LEU A 50 56.760 -77.048 -0.911 1.00 0.00 H ATOM 806 HG LEU A 50 54.322 -75.259 -0.832 1.00 0.00 H ATOM 807 HD11 LEU A 50 54.866 -77.706 0.864 1.00 0.00 H ATOM 808 HD12 LEU A 50 53.942 -77.783 -0.636 1.00 0.00 H ATOM 809 HD13 LEU A 50 53.356 -76.808 0.712 1.00 0.00 H ATOM 810 HD21 LEU A 50 55.940 -74.206 0.522 1.00 0.00 H ATOM 811 HD22 LEU A 50 56.637 -75.738 1.039 1.00 0.00 H ATOM 812 HD23 LEU A 50 55.085 -75.220 1.680 1.00 0.00 H ATOM 813 N GLU A 51 58.977 -75.768 -2.833 1.00 9.43 N ATOM 814 CA GLU A 51 59.960 -76.186 -3.846 1.00 11.90 C ATOM 815 C GLU A 51 60.216 -77.697 -3.825 1.00 11.49 C ATOM 816 O GLU A 51 60.062 -78.357 -2.799 1.00 9.88 O ATOM 817 CB GLU A 51 61.276 -75.432 -3.647 1.00 16.56 C ATOM 818 CG GLU A 51 61.076 -73.963 -4.025 1.00 26.06 C ATOM 819 CD GLU A 51 62.377 -73.190 -3.834 1.00 29.86 C ATOM 820 OE1 GLU A 51 63.254 -73.701 -3.159 1.00 32.13 O ATOM 821 OE2 GLU A 51 62.476 -72.097 -4.368 1.00 33.44 O ATOM 822 H GLU A 51 59.286 -75.529 -1.937 1.00 0.00 H ATOM 823 HA GLU A 51 59.564 -75.939 -4.820 1.00 0.00 H ATOM 824 HB2 GLU A 51 61.583 -75.515 -2.615 1.00 0.00 H ATOM 825 HB3 GLU A 51 62.033 -75.858 -4.289 1.00 0.00 H ATOM 826 HG2 GLU A 51 60.777 -73.914 -5.061 1.00 0.00 H ATOM 827 HG3 GLU A 51 60.302 -73.522 -3.414 1.00 0.00 H ATOM 828 N ASP A 52 60.569 -78.228 -5.001 1.00 12.71 N ATOM 829 CA ASP A 52 60.802 -79.668 -5.154 1.00 16.56 C ATOM 830 C ASP A 52 62.058 -80.166 -4.422 1.00 15.83 C ATOM 831 O ASP A 52 62.184 -81.363 -4.165 1.00 17.21 O ATOM 832 CB ASP A 52 60.908 -80.007 -6.642 1.00 21.05 C ATOM 833 CG ASP A 52 59.544 -79.858 -7.299 1.00 25.12 C ATOM 834 OD1 ASP A 52 58.614 -79.498 -6.599 1.00 28.37 O ATOM 835 OD2 ASP A 52 59.448 -80.107 -8.490 1.00 25.82 O ATOM 836 H ASP A 52 60.644 -77.658 -5.788 1.00 0.00 H ATOM 837 HA ASP A 52 59.967 -80.200 -4.744 1.00 0.00 H ATOM 838 HB2 ASP A 52 61.609 -79.343 -7.120 1.00 0.00 H ATOM 839 HB3 ASP A 52 61.242 -81.021 -6.754 1.00 0.00 H ATOM 840 N GLY A 53 62.988 -79.273 -4.098 1.00 15.00 N ATOM 841 CA GLY A 53 64.227 -79.680 -3.411 1.00 11.77 C ATOM 842 C GLY A 53 64.136 -79.554 -1.884 1.00 11.10 C ATOM 843 O GLY A 53 65.118 -79.811 -1.187 1.00 11.25 O ATOM 844 H GLY A 53 62.854 -78.331 -4.332 1.00 0.00 H ATOM 845 HA2 GLY A 53 64.447 -80.711 -3.657 1.00 0.00 H ATOM 846 HA3 GLY A 53 65.033 -79.058 -3.769 1.00 0.00 H ATOM 847 N ARG A 54 62.976 -79.170 -1.362 1.00 8.53 N ATOM 848 CA ARG A 54 62.807 -79.032 0.101 1.00 9.05 C ATOM 849 C ARG A 54 61.883 -80.128 0.668 1.00 8.96 C ATOM 850 O ARG A 54 61.164 -80.799 -0.081 1.00 11.60 O ATOM 851 CB ARG A 54 62.203 -77.665 0.410 1.00 7.97 C ATOM 852 CG ARG A 54 63.107 -76.508 -0.049 1.00 9.62 C ATOM 853 CD ARG A 54 64.494 -76.582 0.597 1.00 12.20 C ATOM 854 NE ARG A 54 65.177 -75.304 0.438 1.00 18.23 N ATOM 855 CZ ARG A 54 66.324 -75.052 1.060 1.00 22.08 C ATOM 856 NH1 ARG A 54 66.844 -75.943 1.859 1.00 25.50 N ATOM 857 NH2 ARG A 54 66.931 -73.914 0.870 1.00 23.38 N ATOM 858 H ARG A 54 62.214 -78.983 -1.956 1.00 0.00 H ATOM 859 HA ARG A 54 63.763 -79.119 0.591 1.00 0.00 H ATOM 860 HB2 ARG A 54 61.267 -77.589 -0.112 1.00 0.00 H ATOM 861 HB3 ARG A 54 62.028 -77.583 1.472 1.00 0.00 H ATOM 862 HG2 ARG A 54 63.188 -76.489 -1.126 1.00 0.00 H ATOM 863 HG3 ARG A 54 62.637 -75.581 0.245 1.00 0.00 H ATOM 864 HD2 ARG A 54 64.388 -76.798 1.649 1.00 0.00 H ATOM 865 HD3 ARG A 54 65.079 -77.356 0.125 1.00 0.00 H ATOM 866 HE ARG A 54 64.783 -74.616 -0.139 1.00 0.00 H ATOM 867 HH11 ARG A 54 66.381 -76.817 2.004 1.00 0.00 H ATOM 868 HH12 ARG A 54 67.706 -75.751 2.328 1.00 0.00 H ATOM 869 HH21 ARG A 54 66.533 -73.231 0.256 1.00 0.00 H ATOM 870 HH22 ARG A 54 67.794 -73.723 1.336 1.00 0.00 H ATOM 871 N THR A 55 61.908 -80.303 2.010 1.00 9.05 N ATOM 872 CA THR A 55 61.066 -81.317 2.683 1.00 9.03 C ATOM 873 C THR A 55 59.900 -80.681 3.444 1.00 8.15 C ATOM 874 O THR A 55 59.869 -79.476 3.686 1.00 5.91 O ATOM 875 CB THR A 55 61.857 -82.126 3.716 1.00 11.15 C ATOM 876 OG1 THR A 55 62.268 -81.273 4.776 1.00 11.95 O ATOM 877 CG2 THR A 55 63.087 -82.759 3.065 1.00 11.71 C ATOM 878 H THR A 55 62.496 -79.737 2.548 1.00 0.00 H ATOM 879 HA THR A 55 60.670 -81.990 1.949 1.00 0.00 H ATOM 880 HB THR A 55 61.222 -82.909 4.101 1.00 0.00 H ATOM 881 HG1 THR A 55 61.623 -80.566 4.854 1.00 0.00 H ATOM 882 HG21 THR A 55 62.820 -83.156 2.097 1.00 0.00 H ATOM 883 HG22 THR A 55 63.452 -83.561 3.694 1.00 0.00 H ATOM 884 HG23 THR A 55 63.859 -82.013 2.949 1.00 0.00 H ATOM 885 N LEU A 56 58.955 -81.544 3.844 1.00 6.91 N ATOM 886 CA LEU A 56 57.786 -81.099 4.617 1.00 8.29 C ATOM 887 C LEU A 56 58.218 -80.456 5.937 1.00 8.05 C ATOM 888 O LEU A 56 57.667 -79.429 6.333 1.00 10.17 O ATOM 889 CB LEU A 56 56.856 -82.282 4.941 1.00 6.60 C ATOM 890 CG LEU A 56 56.321 -82.937 3.663 1.00 7.73 C ATOM 891 CD1 LEU A 56 55.557 -84.208 4.042 1.00 9.85 C ATOM 892 CD2 LEU A 56 55.367 -81.984 2.933 1.00 8.64 C ATOM 893 H LEU A 56 59.050 -82.495 3.609 1.00 0.00 H ATOM 894 HA LEU A 56 57.238 -80.368 4.056 1.00 0.00 H ATOM 895 HB2 LEU A 56 57.408 -83.018 5.505 1.00 0.00 H ATOM 896 HB3 LEU A 56 56.026 -81.927 5.533 1.00 0.00 H ATOM 897 HG LEU A 56 57.150 -83.205 3.026 1.00 0.00 H ATOM 898 HD11 LEU A 56 56.215 -84.877 4.576 1.00 0.00 H ATOM 899 HD12 LEU A 56 55.199 -84.693 3.146 1.00 0.00 H ATOM 900 HD13 LEU A 56 54.718 -83.950 4.671 1.00 0.00 H ATOM 901 HD21 LEU A 56 54.795 -82.535 2.203 1.00 0.00 H ATOM 902 HD22 LEU A 56 55.927 -81.215 2.438 1.00 0.00 H ATOM 903 HD23 LEU A 56 54.694 -81.533 3.647 1.00 0.00 H ATOM 904 N SER A 57 59.184 -81.067 6.638 1.00 8.92 N ATOM 905 CA SER A 57 59.617 -80.513 7.921 1.00 9.00 C ATOM 906 C SER A 57 60.171 -79.099 7.774 1.00 9.44 C ATOM 907 O SER A 57 60.041 -78.281 8.685 1.00 10.91 O ATOM 908 CB SER A 57 60.647 -81.405 8.616 1.00 10.32 C ATOM 909 OG SER A 57 60.061 -82.651 8.947 1.00 13.59 O ATOM 910 H SER A 57 59.581 -81.894 6.317 1.00 0.00 H ATOM 911 HA SER A 57 58.742 -80.442 8.549 1.00 0.00 H ATOM 912 HB2 SER A 57 61.480 -81.571 7.956 1.00 0.00 H ATOM 913 HB3 SER A 57 60.996 -80.907 9.509 1.00 0.00 H ATOM 914 HG SER A 57 59.788 -82.616 9.866 1.00 0.00 H ATOM 915 N ASP A 58 60.789 -78.813 6.645 1.00 9.11 N ATOM 916 CA ASP A 58 61.354 -77.488 6.427 1.00 7.91 C ATOM 917 C ASP A 58 60.264 -76.419 6.470 1.00 9.12 C ATOM 918 O ASP A 58 60.530 -75.268 6.815 1.00 8.61 O ATOM 919 CB ASP A 58 62.070 -77.444 5.074 1.00 8.41 C ATOM 920 CG ASP A 58 63.339 -78.288 5.124 1.00 11.50 C ATOM 921 OD1 ASP A 58 63.813 -78.546 6.218 1.00 10.05 O ATOM 922 OD2 ASP A 58 63.819 -78.662 4.067 1.00 11.70 O ATOM 923 H ASP A 58 60.877 -79.503 5.949 1.00 0.00 H ATOM 924 HA ASP A 58 62.073 -77.283 7.205 1.00 0.00 H ATOM 925 HB2 ASP A 58 61.415 -77.823 4.304 1.00 0.00 H ATOM 926 HB3 ASP A 58 62.330 -76.426 4.828 1.00 0.00 H ATOM 927 N TYR A 59 59.032 -76.801 6.117 1.00 7.97 N ATOM 928 CA TYR A 59 57.909 -75.854 6.120 1.00 8.45 C ATOM 929 C TYR A 59 57.046 -75.998 7.372 1.00 10.98 C ATOM 930 O TYR A 59 55.928 -75.486 7.423 1.00 12.95 O ATOM 931 CB TYR A 59 57.018 -76.065 4.898 1.00 7.94 C ATOM 932 CG TYR A 59 57.756 -75.633 3.661 1.00 6.91 C ATOM 933 CD1 TYR A 59 57.809 -74.279 3.311 1.00 4.59 C ATOM 934 CD2 TYR A 59 58.389 -76.587 2.864 1.00 6.98 C ATOM 935 CE1 TYR A 59 58.498 -73.882 2.159 1.00 5.39 C ATOM 936 CE2 TYR A 59 59.074 -76.193 1.717 1.00 6.52 C ATOM 937 CZ TYR A 59 59.130 -74.841 1.361 1.00 6.76 C ATOM 938 OH TYR A 59 59.811 -74.454 0.225 1.00 7.63 O ATOM 939 H TYR A 59 58.872 -77.733 5.859 1.00 0.00 H ATOM 940 HA TYR A 59 58.298 -74.846 6.107 1.00 0.00 H ATOM 941 HB2 TYR A 59 56.756 -77.110 4.813 1.00 0.00 H ATOM 942 HB3 TYR A 59 56.119 -75.476 5.005 1.00 0.00 H ATOM 943 HD1 TYR A 59 57.318 -73.541 3.928 1.00 0.00 H ATOM 944 HD2 TYR A 59 58.348 -77.631 3.137 1.00 0.00 H ATOM 945 HE1 TYR A 59 58.540 -72.838 1.886 1.00 0.00 H ATOM 946 HE2 TYR A 59 59.551 -76.930 1.106 1.00 0.00 H ATOM 947 HH TYR A 59 60.559 -75.045 0.111 1.00 0.00 H ATOM 948 N ASN A 60 57.567 -76.696 8.385 1.00 12.38 N ATOM 949 CA ASN A 60 56.850 -76.910 9.638 1.00 13.94 C ATOM 950 C ASN A 60 55.430 -77.426 9.400 1.00 14.16 C ATOM 951 O ASN A 60 54.495 -77.045 10.103 1.00 14.26 O ATOM 952 CB ASN A 60 56.813 -75.611 10.449 1.00 19.23 C ATOM 953 CG ASN A 60 56.066 -75.814 11.764 1.00 22.65 C ATOM 954 OD1 ASN A 60 54.895 -75.453 11.875 1.00 25.45 O ATOM 955 ND2 ASN A 60 56.677 -76.374 12.772 1.00 24.09 N ATOM 956 H ASN A 60 58.456 -77.081 8.287 1.00 0.00 H ATOM 957 HA ASN A 60 57.393 -77.654 10.200 1.00 0.00 H ATOM 958 HB2 ASN A 60 57.827 -75.303 10.666 1.00 0.00 H ATOM 959 HB3 ASN A 60 56.326 -74.849 9.861 1.00 0.00 H ATOM 960 HD21 ASN A 60 57.609 -76.661 12.681 1.00 0.00 H ATOM 961 HD22 ASN A 60 56.204 -76.504 13.620 1.00 0.00 H ATOM 962 N ILE A 61 55.279 -78.319 8.425 1.00 11.08 N ATOM 963 CA ILE A 61 53.969 -78.903 8.140 1.00 11.78 C ATOM 964 C ILE A 61 53.735 -80.036 9.137 1.00 13.74 C ATOM 965 O ILE A 61 54.552 -80.950 9.254 1.00 14.60 O ATOM 966 CB ILE A 61 53.925 -79.377 6.679 1.00 11.80 C ATOM 967 CG1 ILE A 61 54.004 -78.146 5.773 1.00 11.56 C ATOM 968 CG2 ILE A 61 52.620 -80.123 6.396 1.00 13.29 C ATOM 969 CD1 ILE A 61 54.195 -78.568 4.313 1.00 11.42 C ATOM 970 H ILE A 61 56.062 -78.614 7.913 1.00 0.00 H ATOM 971 HA ILE A 61 53.209 -78.150 8.301 1.00 0.00 H ATOM 972 HB ILE A 61 54.767 -80.025 6.487 1.00 0.00 H ATOM 973 HG12 ILE A 61 53.089 -77.579 5.864 1.00 0.00 H ATOM 974 HG13 ILE A 61 54.836 -77.531 6.078 1.00 0.00 H ATOM 975 HG21 ILE A 61 51.791 -79.451 6.542 1.00 0.00 H ATOM 976 HG22 ILE A 61 52.526 -80.967 7.063 1.00 0.00 H ATOM 977 HG23 ILE A 61 52.621 -80.473 5.373 1.00 0.00 H ATOM 978 HD11 ILE A 61 53.517 -79.374 4.077 1.00 0.00 H ATOM 979 HD12 ILE A 61 55.212 -78.899 4.165 1.00 0.00 H ATOM 980 HD13 ILE A 61 53.992 -77.727 3.667 1.00 0.00 H ATOM 981 N GLN A 62 52.633 -79.942 9.895 1.00 13.97 N ATOM 982 CA GLN A 62 52.302 -80.924 10.937 1.00 15.52 C ATOM 983 C GLN A 62 51.121 -81.815 10.541 1.00 13.94 C ATOM 984 O GLN A 62 50.446 -81.576 9.539 1.00 12.15 O ATOM 985 CB GLN A 62 51.965 -80.160 12.219 1.00 19.53 C ATOM 986 CG GLN A 62 53.238 -79.526 12.784 1.00 26.38 C ATOM 987 CD GLN A 62 52.898 -78.671 14.000 1.00 30.61 C ATOM 988 OE1 GLN A 62 51.858 -78.013 14.027 1.00 33.23 O ATOM 989 NE2 GLN A 62 53.718 -78.643 15.016 1.00 32.71 N ATOM 990 H GLN A 62 52.043 -79.171 9.772 1.00 0.00 H ATOM 991 HA GLN A 62 53.165 -81.550 11.109 1.00 0.00 H ATOM 992 HB2 GLN A 62 51.246 -79.386 11.994 1.00 0.00 H ATOM 993 HB3 GLN A 62 51.549 -80.840 12.947 1.00 0.00 H ATOM 994 HG2 GLN A 62 53.927 -80.305 13.075 1.00 0.00 H ATOM 995 HG3 GLN A 62 53.696 -78.905 12.028 1.00 0.00 H ATOM 996 HE21 GLN A 62 54.544 -79.169 14.993 1.00 0.00 H ATOM 997 HE22 GLN A 62 53.506 -78.097 15.802 1.00 0.00 H ATOM 998 N LYS A 63 50.912 -82.863 11.338 1.00 11.73 N ATOM 999 CA LYS A 63 49.831 -83.802 11.040 1.00 11.97 C ATOM 1000 C LYS A 63 48.501 -83.081 10.830 1.00 10.41 C ATOM 1001 O LYS A 63 48.194 -82.098 11.505 1.00 9.59 O ATOM 1002 CB LYS A 63 49.642 -84.852 12.138 1.00 13.73 C ATOM 1003 CG LYS A 63 49.325 -84.148 13.460 1.00 16.98 C ATOM 1004 CD LYS A 63 49.346 -85.165 14.603 1.00 20.19 C ATOM 1005 CE LYS A 63 48.790 -84.517 15.872 1.00 23.42 C ATOM 1006 NZ LYS A 63 49.039 -85.412 17.037 1.00 25.97 N ATOM 1007 H LYS A 63 51.509 -83.018 12.097 1.00 0.00 H ATOM 1008 HA LYS A 63 50.085 -84.329 10.130 1.00 0.00 H ATOM 1009 HB2 LYS A 63 48.825 -85.507 11.872 1.00 0.00 H ATOM 1010 HB3 LYS A 63 50.548 -85.430 12.250 1.00 0.00 H ATOM 1011 HG2 LYS A 63 50.066 -83.384 13.645 1.00 0.00 H ATOM 1012 HG3 LYS A 63 48.347 -83.695 13.401 1.00 0.00 H ATOM 1013 HD2 LYS A 63 48.738 -86.018 14.337 1.00 0.00 H ATOM 1014 HD3 LYS A 63 50.361 -85.488 14.781 1.00 0.00 H ATOM 1015 HE2 LYS A 63 49.279 -83.568 16.036 1.00 0.00 H ATOM 1016 HE3 LYS A 63 47.727 -84.359 15.760 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 50.055 -85.627 17.098 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 48.503 -86.296 16.916 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 48.735 -84.938 17.911 1.00 0.00 H ATOM 1020 N GLU A 64 47.730 -83.585 9.867 1.00 10.04 N ATOM 1021 CA GLU A 64 46.428 -83.016 9.511 1.00 10.94 C ATOM 1022 C GLU A 64 46.549 -81.632 8.887 1.00 9.74 C ATOM 1023 O GLU A 64 45.577 -80.878 8.857 1.00 9.42 O ATOM 1024 CB GLU A 64 45.440 -82.945 10.682 1.00 18.31 C ATOM 1025 CG GLU A 64 45.169 -84.368 11.180 1.00 24.16 C ATOM 1026 CD GLU A 64 44.272 -85.114 10.199 1.00 29.00 C ATOM 1027 OE1 GLU A 64 43.596 -84.454 9.427 1.00 31.72 O ATOM 1028 OE2 GLU A 64 44.276 -86.333 10.233 1.00 32.61 O ATOM 1029 H GLU A 64 48.054 -84.364 9.367 1.00 0.00 H ATOM 1030 HA GLU A 64 45.989 -83.616 8.729 1.00 0.00 H ATOM 1031 HB2 GLU A 64 45.865 -82.357 11.484 1.00 0.00 H ATOM 1032 HB3 GLU A 64 44.518 -82.496 10.349 1.00 0.00 H ATOM 1033 HG2 GLU A 64 46.110 -84.890 11.281 1.00 0.00 H ATOM 1034 HG3 GLU A 64 44.703 -84.350 12.154 1.00 0.00 H ATOM 1035 N SER A 65 47.706 -81.324 8.320 1.00 6.85 N ATOM 1036 CA SER A 65 47.898 -80.063 7.620 1.00 6.90 C ATOM 1037 C SER A 65 47.249 -80.182 6.250 1.00 4.72 C ATOM 1038 O SER A 65 47.210 -81.265 5.665 1.00 3.91 O ATOM 1039 CB SER A 65 49.386 -79.764 7.473 1.00 7.28 C ATOM 1040 OG SER A 65 49.926 -79.403 8.736 1.00 10.56 O ATOM 1041 H SER A 65 48.433 -81.980 8.353 1.00 0.00 H ATOM 1042 HA SER A 65 47.422 -79.258 8.160 1.00 0.00 H ATOM 1043 HB2 SER A 65 49.891 -80.646 7.115 1.00 0.00 H ATOM 1044 HB3 SER A 65 49.519 -78.962 6.759 1.00 0.00 H ATOM 1045 HG SER A 65 49.217 -79.439 9.383 1.00 0.00 H ATOM 1046 N THR A 66 46.744 -79.059 5.731 1.00 4.48 N ATOM 1047 CA THR A 66 46.102 -79.042 4.416 1.00 3.80 C ATOM 1048 C THR A 66 46.974 -78.275 3.421 1.00 4.60 C ATOM 1049 O THR A 66 47.327 -77.117 3.643 1.00 5.33 O ATOM 1050 CB THR A 66 44.727 -78.372 4.501 1.00 2.85 C ATOM 1051 OG1 THR A 66 43.905 -79.094 5.407 1.00 2.15 O ATOM 1052 CG2 THR A 66 44.072 -78.365 3.117 1.00 3.40 C ATOM 1053 H THR A 66 46.808 -78.224 6.236 1.00 0.00 H ATOM 1054 HA THR A 66 45.977 -80.056 4.052 1.00 0.00 H ATOM 1055 HB THR A 66 44.842 -77.356 4.844 1.00 0.00 H ATOM 1056 HG1 THR A 66 44.330 -79.081 6.267 1.00 0.00 H ATOM 1057 HG21 THR A 66 44.201 -79.332 2.652 1.00 0.00 H ATOM 1058 HG22 THR A 66 44.534 -77.606 2.503 1.00 0.00 H ATOM 1059 HG23 THR A 66 43.016 -78.153 3.218 1.00 0.00 H ATOM 1060 N LEU A 67 47.279 -78.934 2.307 1.00 4.17 N ATOM 1061 CA LEU A 67 48.069 -78.348 1.225 1.00 3.85 C ATOM 1062 C LEU A 67 47.110 -77.992 0.096 1.00 3.80 C ATOM 1063 O LEU A 67 46.014 -78.538 -0.003 1.00 5.54 O ATOM 1064 CB LEU A 67 49.106 -79.375 0.725 1.00 7.18 C ATOM 1065 CG LEU A 67 50.427 -79.229 1.483 1.00 9.67 C ATOM 1066 CD1 LEU A 67 50.200 -79.400 2.986 1.00 8.12 C ATOM 1067 CD2 LEU A 67 51.418 -80.288 0.989 1.00 11.66 C ATOM 1068 H LEU A 67 46.932 -79.840 2.182 1.00 0.00 H ATOM 1069 HA LEU A 67 48.561 -77.450 1.572 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.720 -80.370 0.883 1.00 0.00 H ATOM 1071 HB3 LEU A 67 49.289 -79.229 -0.332 1.00 0.00 H ATOM 1072 HG LEU A 67 50.828 -78.257 1.286 1.00 0.00 H ATOM 1073 HD11 LEU A 67 51.150 -79.348 3.500 1.00 0.00 H ATOM 1074 HD12 LEU A 67 49.740 -80.358 3.175 1.00 0.00 H ATOM 1075 HD13 LEU A 67 49.556 -78.614 3.346 1.00 0.00 H ATOM 1076 HD21 LEU A 67 50.915 -81.237 0.888 1.00 0.00 H ATOM 1077 HD22 LEU A 67 52.229 -80.383 1.697 1.00 0.00 H ATOM 1078 HD23 LEU A 67 51.814 -79.988 0.030 1.00 0.00 H ATOM 1079 N HIS A 68 47.544 -77.067 -0.762 1.00 2.94 N ATOM 1080 CA HIS A 68 46.741 -76.636 -1.903 1.00 4.17 C ATOM 1081 C HIS A 68 47.462 -77.006 -3.195 1.00 5.32 C ATOM 1082 O HIS A 68 48.654 -76.733 -3.347 1.00 7.70 O ATOM 1083 CB HIS A 68 46.534 -75.120 -1.859 1.00 5.57 C ATOM 1084 CG HIS A 68 45.698 -74.749 -0.667 1.00 9.95 C ATOM 1085 ND1 HIS A 68 46.265 -74.448 0.560 1.00 13.74 N ATOM 1086 CD2 HIS A 68 44.342 -74.617 -0.497 1.00 12.79 C ATOM 1087 CE1 HIS A 68 45.266 -74.151 1.407 1.00 14.75 C ATOM 1088 NE2 HIS A 68 44.071 -74.239 0.816 1.00 16.30 N ATOM 1089 H HIS A 68 48.427 -76.666 -0.632 1.00 0.00 H ATOM 1090 HA HIS A 68 45.780 -77.133 -1.880 1.00 0.00 H ATOM 1091 HB2 HIS A 68 47.496 -74.635 -1.780 1.00 0.00 H ATOM 1092 HB3 HIS A 68 46.049 -74.793 -2.765 1.00 0.00 H ATOM 1093 HD1 HIS A 68 47.222 -74.450 0.771 1.00 0.00 H ATOM 1094 HD2 HIS A 68 43.599 -74.783 -1.263 1.00 0.00 H ATOM 1095 HE1 HIS A 68 45.413 -73.869 2.439 1.00 0.00 H ATOM 1096 N LEU A 69 46.737 -77.625 -4.128 1.00 5.29 N ATOM 1097 CA LEU A 69 47.313 -78.031 -5.412 1.00 3.97 C ATOM 1098 C LEU A 69 46.782 -77.129 -6.514 1.00 5.07 C ATOM 1099 O LEU A 69 45.578 -76.889 -6.612 1.00 4.34 O ATOM 1100 CB LEU A 69 46.939 -79.490 -5.734 1.00 6.08 C ATOM 1101 CG LEU A 69 47.341 -79.894 -7.162 1.00 7.37 C ATOM 1102 CD1 LEU A 69 48.851 -79.758 -7.362 1.00 6.87 C ATOM 1103 CD2 LEU A 69 46.939 -81.354 -7.390 1.00 9.96 C ATOM 1104 H LEU A 69 45.795 -77.816 -3.950 1.00 0.00 H ATOM 1105 HA LEU A 69 48.389 -77.938 -5.376 1.00 0.00 H ATOM 1106 HB2 LEU A 69 47.423 -80.136 -5.021 1.00 0.00 H ATOM 1107 HB3 LEU A 69 45.870 -79.610 -5.627 1.00 0.00 H ATOM 1108 HG LEU A 69 46.826 -79.274 -7.875 1.00 0.00 H ATOM 1109 HD11 LEU A 69 49.130 -80.251 -8.281 1.00 0.00 H ATOM 1110 HD12 LEU A 69 49.368 -80.219 -6.537 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.118 -78.714 -7.422 1.00 0.00 H ATOM 1112 HD21 LEU A 69 47.573 -81.999 -6.800 1.00 0.00 H ATOM 1113 HD22 LEU A 69 47.051 -81.599 -8.436 1.00 0.00 H ATOM 1114 HD23 LEU A 69 45.910 -81.494 -7.095 1.00 0.00 H ATOM 1115 N VAL A 70 47.697 -76.645 -7.363 1.00 4.29 N ATOM 1116 CA VAL A 70 47.367 -75.784 -8.493 1.00 6.26 C ATOM 1117 C VAL A 70 47.830 -76.481 -9.766 1.00 9.22 C ATOM 1118 O VAL A 70 48.899 -77.091 -9.814 1.00 9.36 O ATOM 1119 CB VAL A 70 48.066 -74.433 -8.293 1.00 8.69 C ATOM 1120 CG1 VAL A 70 48.362 -73.741 -9.632 1.00 9.76 C ATOM 1121 CG2 VAL A 70 47.204 -73.512 -7.441 1.00 8.54 C ATOM 1122 H VAL A 70 48.631 -76.882 -7.236 1.00 0.00 H ATOM 1123 HA VAL A 70 46.299 -75.655 -8.549 1.00 0.00 H ATOM 1124 HB VAL A 70 48.971 -74.617 -7.764 1.00 0.00 H ATOM 1125 HG11 VAL A 70 49.151 -74.269 -10.146 1.00 0.00 H ATOM 1126 HG12 VAL A 70 48.672 -72.722 -9.450 1.00 0.00 H ATOM 1127 HG13 VAL A 70 47.471 -73.742 -10.242 1.00 0.00 H ATOM 1128 HG21 VAL A 70 46.860 -74.051 -6.572 1.00 0.00 H ATOM 1129 HG22 VAL A 70 46.360 -73.170 -8.018 1.00 0.00 H ATOM 1130 HG23 VAL A 70 47.800 -72.667 -7.128 1.00 0.00 H ATOM 1131 N LEU A 71 46.987 -76.392 -10.781 1.00 12.71 N ATOM 1132 CA LEU A 71 47.249 -77.019 -12.078 1.00 16.06 C ATOM 1133 C LEU A 71 47.777 -76.005 -13.086 1.00 18.09 C ATOM 1134 O LEU A 71 47.197 -74.936 -13.276 1.00 19.26 O ATOM 1135 CB LEU A 71 45.963 -77.647 -12.621 1.00 17.10 C ATOM 1136 CG LEU A 71 45.445 -78.714 -11.648 1.00 19.37 C ATOM 1137 CD1 LEU A 71 44.103 -79.245 -12.161 1.00 17.51 C ATOM 1138 CD2 LEU A 71 46.453 -79.874 -11.539 1.00 19.57 C ATOM 1139 H LEU A 71 46.157 -75.896 -10.648 1.00 0.00 H ATOM 1140 HA LEU A 71 47.989 -77.796 -11.957 1.00 0.00 H ATOM 1141 HB2 LEU A 71 45.214 -76.878 -12.742 1.00 0.00 H ATOM 1142 HB3 LEU A 71 46.164 -78.105 -13.578 1.00 0.00 H ATOM 1143 HG LEU A 71 45.302 -78.267 -10.674 1.00 0.00 H ATOM 1144 HD11 LEU A 71 43.399 -78.430 -12.239 1.00 0.00 H ATOM 1145 HD12 LEU A 71 43.721 -79.985 -11.473 1.00 0.00 H ATOM 1146 HD13 LEU A 71 44.242 -79.696 -13.133 1.00 0.00 H ATOM 1147 HD21 LEU A 71 45.941 -80.777 -11.235 1.00 0.00 H ATOM 1148 HD22 LEU A 71 47.204 -79.631 -10.803 1.00 0.00 H ATOM 1149 HD23 LEU A 71 46.928 -80.039 -12.496 1.00 0.00 H ATOM 1150 N ARG A 72 48.879 -76.365 -13.735 1.00 21.47 N ATOM 1151 CA ARG A 72 49.507 -75.512 -14.744 1.00 25.83 C ATOM 1152 C ARG A 72 49.254 -76.084 -16.135 1.00 27.74 C ATOM 1153 O ARG A 72 49.352 -77.292 -16.342 1.00 30.65 O ATOM 1154 CB ARG A 72 51.013 -75.454 -14.485 1.00 28.49 C ATOM 1155 CG ARG A 72 51.694 -74.595 -15.550 1.00 31.79 C ATOM 1156 CD ARG A 72 53.164 -74.410 -15.177 1.00 34.05 C ATOM 1157 NE ARG A 72 53.862 -75.690 -15.217 1.00 35.08 N ATOM 1158 CZ ARG A 72 55.136 -75.791 -14.846 1.00 34.67 C ATOM 1159 NH1 ARG A 72 56.088 -75.561 -15.709 1.00 35.02 N ATOM 1160 NH2 ARG A 72 55.434 -76.120 -13.619 1.00 34.97 N ATOM 1161 H ARG A 72 49.281 -77.236 -13.537 1.00 0.00 H ATOM 1162 HA ARG A 72 49.100 -74.512 -14.688 1.00 0.00 H ATOM 1163 HB2 ARG A 72 51.191 -75.024 -13.510 1.00 0.00 H ATOM 1164 HB3 ARG A 72 51.420 -76.451 -14.517 1.00 0.00 H ATOM 1165 HG2 ARG A 72 51.625 -75.085 -16.511 1.00 0.00 H ATOM 1166 HG3 ARG A 72 51.213 -73.630 -15.600 1.00 0.00 H ATOM 1167 HD2 ARG A 72 53.627 -73.730 -15.873 1.00 0.00 H ATOM 1168 HD3 ARG A 72 53.227 -73.999 -14.180 1.00 0.00 H ATOM 1169 HE ARG A 72 53.385 -76.490 -15.523 1.00 0.00 H ATOM 1170 HH11 ARG A 72 55.861 -75.309 -16.649 1.00 0.00 H ATOM 1171 HH12 ARG A 72 57.045 -75.637 -15.428 1.00 0.00 H ATOM 1172 HH21 ARG A 72 54.705 -76.295 -12.957 1.00 0.00 H ATOM 1173 HH22 ARG A 72 56.391 -76.196 -13.340 1.00 0.00 H ATOM 1174 N LEU A 73 48.924 -75.212 -17.086 0.45 28.93 N ATOM 1175 CA LEU A 73 48.655 -75.637 -18.465 0.45 30.76 C ATOM 1176 C LEU A 73 49.520 -74.849 -19.443 0.45 32.18 C ATOM 1177 O LEU A 73 49.790 -73.667 -19.234 0.45 32.31 O ATOM 1178 CB LEU A 73 47.177 -75.411 -18.792 0.45 30.53 C ATOM 1179 CG LEU A 73 46.300 -76.344 -17.941 0.45 30.16 C ATOM 1180 CD1 LEU A 73 44.838 -75.904 -18.068 0.45 29.57 C ATOM 1181 CD2 LEU A 73 46.435 -77.802 -18.420 0.45 29.11 C ATOM 1182 H LEU A 73 48.858 -74.261 -16.859 1.00 0.00 H ATOM 1183 HA LEU A 73 48.883 -76.687 -18.575 1.00 0.00 H ATOM 1184 HB2 LEU A 73 46.919 -74.384 -18.575 1.00 0.00 H ATOM 1185 HB3 LEU A 73 47.004 -75.608 -19.839 1.00 0.00 H ATOM 1186 HG LEU A 73 46.607 -76.275 -16.906 1.00 0.00 H ATOM 1187 HD11 LEU A 73 44.216 -76.542 -17.457 1.00 0.00 H ATOM 1188 HD12 LEU A 73 44.528 -75.979 -19.100 1.00 0.00 H ATOM 1189 HD13 LEU A 73 44.740 -74.881 -17.736 1.00 0.00 H ATOM 1190 HD21 LEU A 73 47.312 -78.249 -17.976 1.00 0.00 H ATOM 1191 HD22 LEU A 73 46.523 -77.830 -19.496 1.00 0.00 H ATOM 1192 HD23 LEU A 73 45.562 -78.366 -18.121 1.00 0.00 H ATOM 1193 N ARG A 74 49.954 -75.514 -20.515 0.45 33.82 N ATOM 1194 CA ARG A 74 50.794 -74.871 -21.530 0.45 35.33 C ATOM 1195 C ARG A 74 50.225 -75.123 -22.924 0.45 36.22 C ATOM 1196 O ARG A 74 49.921 -76.260 -23.284 0.45 36.70 O ATOM 1197 CB ARG A 74 52.222 -75.423 -21.444 0.45 36.91 C ATOM 1198 CG ARG A 74 53.114 -74.733 -22.482 0.45 38.62 C ATOM 1199 CD ARG A 74 54.537 -75.282 -22.379 0.45 39.75 C ATOM 1200 NE ARG A 74 55.129 -74.912 -21.097 0.45 41.13 N ATOM 1201 CZ ARG A 74 55.681 -73.717 -20.914 0.45 41.91 C ATOM 1202 NH1 ARG A 74 55.648 -72.830 -21.871 0.45 42.75 N ATOM 1203 NH2 ARG A 74 56.255 -73.430 -19.778 0.45 41.93 N ATOM 1204 H ARG A 74 49.706 -76.455 -20.626 1.00 0.00 H ATOM 1205 HA ARG A 74 50.822 -73.803 -21.355 1.00 0.00 H ATOM 1206 HB2 ARG A 74 52.616 -75.243 -20.454 1.00 0.00 H ATOM 1207 HB3 ARG A 74 52.206 -76.485 -21.637 1.00 0.00 H ATOM 1208 HG2 ARG A 74 52.731 -74.920 -23.474 1.00 0.00 H ATOM 1209 HG3 ARG A 74 53.127 -73.670 -22.296 1.00 0.00 H ATOM 1210 HD2 ARG A 74 54.512 -76.358 -22.461 1.00 0.00 H ATOM 1211 HD3 ARG A 74 55.136 -74.877 -23.183 1.00 0.00 H ATOM 1212 HE ARG A 74 55.119 -75.556 -20.359 1.00 0.00 H ATOM 1213 HH11 ARG A 74 55.207 -73.050 -22.742 1.00 0.00 H ATOM 1214 HH12 ARG A 74 56.062 -71.930 -21.734 1.00 0.00 H ATOM 1215 HH21 ARG A 74 56.281 -74.109 -19.045 1.00 0.00 H ATOM 1216 HH22 ARG A 74 56.670 -72.530 -19.641 1.00 0.00 H ATOM 1217 N GLY A 75 50.090 -74.053 -23.706 0.25 36.31 N ATOM 1218 CA GLY A 75 49.562 -74.162 -25.067 0.25 36.07 C ATOM 1219 C GLY A 75 50.698 -74.257 -26.081 0.25 36.16 C ATOM 1220 O GLY A 75 51.868 -74.098 -25.733 0.25 36.26 O ATOM 1221 H GLY A 75 50.353 -73.174 -23.364 1.00 0.00 H ATOM 1222 HA2 GLY A 75 48.938 -75.042 -25.146 1.00 0.00 H ATOM 1223 HA3 GLY A 75 48.969 -73.287 -25.287 1.00 0.00 H ATOM 1224 N GLY A 76 50.346 -74.514 -27.338 0.25 36.05 N ATOM 1225 CA GLY A 76 51.345 -74.626 -28.396 0.25 36.19 C ATOM 1226 C GLY A 76 51.730 -73.251 -28.931 0.25 36.20 C ATOM 1227 O GLY A 76 51.035 -72.762 -29.806 1.00 0.00 O ATOM 1228 OXT GLY A 76 52.715 -72.708 -28.459 1.00 0.00 O ATOM 1229 H GLY A 76 49.398 -74.630 -27.558 1.00 0.00 H ATOM 1230 HA2 GLY A 76 52.226 -75.116 -28.004 1.00 0.00 H ATOM 1231 HA3 GLY A 76 50.941 -75.217 -29.204 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MODEL 5 ATOM 1 N MET A 1 53.726 -88.517 9.362 1.00 9.67 N ATOM 2 CA MET A 1 52.381 -87.906 9.564 1.00 10.38 C ATOM 3 C MET A 1 51.600 -87.939 8.255 1.00 9.62 C ATOM 4 O MET A 1 52.184 -87.930 7.172 1.00 9.62 O ATOM 5 CB MET A 1 52.547 -86.459 10.032 1.00 13.77 C ATOM 6 CG MET A 1 53.368 -85.671 9.011 1.00 16.29 C ATOM 7 SD MET A 1 53.795 -84.057 9.716 1.00 17.17 S ATOM 8 CE MET A 1 53.641 -83.079 8.201 1.00 16.11 C ATOM 9 H1 MET A 1 53.617 -89.519 9.109 1.00 0.00 H ATOM 10 H2 MET A 1 54.277 -88.437 10.241 1.00 0.00 H ATOM 11 H3 MET A 1 54.221 -88.020 8.595 1.00 0.00 H ATOM 12 HA MET A 1 51.847 -88.466 10.317 1.00 0.00 H ATOM 13 HB2 MET A 1 51.573 -86.004 10.134 1.00 0.00 H ATOM 14 HB3 MET A 1 53.052 -86.444 10.983 1.00 0.00 H ATOM 15 HG2 MET A 1 54.273 -86.215 8.782 1.00 0.00 H ATOM 16 HG3 MET A 1 52.792 -85.532 8.109 1.00 0.00 H ATOM 17 HE1 MET A 1 52.651 -83.214 7.786 1.00 0.00 H ATOM 18 HE2 MET A 1 54.377 -83.405 7.483 1.00 0.00 H ATOM 19 HE3 MET A 1 53.801 -82.035 8.431 1.00 0.00 H ATOM 20 N GLN A 2 50.273 -87.975 8.361 1.00 9.27 N ATOM 21 CA GLN A 2 49.411 -88.007 7.178 1.00 9.07 C ATOM 22 C GLN A 2 48.888 -86.612 6.866 1.00 8.72 C ATOM 23 O GLN A 2 48.544 -85.841 7.765 1.00 8.22 O ATOM 24 CB GLN A 2 48.226 -88.947 7.415 1.00 14.46 C ATOM 25 CG GLN A 2 48.711 -90.398 7.414 1.00 17.01 C ATOM 26 CD GLN A 2 47.588 -91.326 7.863 1.00 20.10 C ATOM 27 OE1 GLN A 2 47.711 -92.547 7.757 1.00 21.89 O ATOM 28 NE2 GLN A 2 46.488 -90.820 8.351 1.00 19.49 N ATOM 29 H GLN A 2 49.873 -87.991 9.256 1.00 0.00 H ATOM 30 HA GLN A 2 49.981 -88.381 6.338 1.00 0.00 H ATOM 31 HB2 GLN A 2 47.774 -88.718 8.369 1.00 0.00 H ATOM 32 HB3 GLN A 2 47.497 -88.812 6.630 1.00 0.00 H ATOM 33 HG2 GLN A 2 49.022 -90.670 6.416 1.00 0.00 H ATOM 34 HG3 GLN A 2 49.548 -90.497 8.090 1.00 0.00 H ATOM 35 HE21 GLN A 2 46.387 -89.849 8.428 1.00 0.00 H ATOM 36 HE22 GLN A 2 45.764 -91.413 8.641 1.00 0.00 H ATOM 37 N ILE A 3 48.804 -86.316 5.569 1.00 5.87 N ATOM 38 CA ILE A 3 48.293 -85.035 5.091 1.00 5.07 C ATOM 39 C ILE A 3 47.236 -85.287 4.018 1.00 4.01 C ATOM 40 O ILE A 3 47.099 -86.408 3.523 1.00 4.61 O ATOM 41 CB ILE A 3 49.430 -84.149 4.561 1.00 6.55 C ATOM 42 CG1 ILE A 3 50.085 -84.757 3.313 1.00 4.72 C ATOM 43 CG2 ILE A 3 50.494 -83.990 5.652 1.00 5.58 C ATOM 44 CD1 ILE A 3 50.940 -83.682 2.639 1.00 10.83 C ATOM 45 H ILE A 3 49.070 -86.987 4.908 1.00 0.00 H ATOM 46 HA ILE A 3 47.811 -84.508 5.905 1.00 0.00 H ATOM 47 HB ILE A 3 49.027 -83.174 4.320 1.00 0.00 H ATOM 48 HG12 ILE A 3 50.710 -85.590 3.601 1.00 0.00 H ATOM 49 HG13 ILE A 3 49.331 -85.092 2.620 1.00 0.00 H ATOM 50 HG21 ILE A 3 50.911 -84.957 5.893 1.00 0.00 H ATOM 51 HG22 ILE A 3 50.044 -83.563 6.536 1.00 0.00 H ATOM 52 HG23 ILE A 3 51.279 -83.338 5.298 1.00 0.00 H ATOM 53 HD11 ILE A 3 50.299 -82.889 2.283 1.00 0.00 H ATOM 54 HD12 ILE A 3 51.477 -84.114 1.808 1.00 0.00 H ATOM 55 HD13 ILE A 3 51.643 -83.280 3.355 1.00 0.00 H ATOM 56 N PHE A 4 46.492 -84.237 3.659 1.00 4.55 N ATOM 57 CA PHE A 4 45.446 -84.359 2.635 1.00 4.68 C ATOM 58 C PHE A 4 45.659 -83.344 1.517 1.00 5.30 C ATOM 59 O PHE A 4 45.967 -82.192 1.777 1.00 5.58 O ATOM 60 CB PHE A 4 44.076 -84.116 3.272 1.00 4.83 C ATOM 61 CG PHE A 4 43.798 -85.186 4.302 1.00 7.97 C ATOM 62 CD1 PHE A 4 43.151 -86.368 3.923 1.00 8.34 C ATOM 63 CD2 PHE A 4 44.185 -84.996 5.635 1.00 6.69 C ATOM 64 CE1 PHE A 4 42.890 -87.361 4.875 1.00 10.61 C ATOM 65 CE2 PHE A 4 43.924 -85.990 6.587 1.00 9.10 C ATOM 66 CZ PHE A 4 43.277 -87.172 6.207 1.00 8.90 C ATOM 67 H PHE A 4 46.664 -83.364 4.056 1.00 0.00 H ATOM 68 HA PHE A 4 45.462 -85.353 2.214 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.065 -83.148 3.747 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.314 -84.144 2.514 1.00 0.00 H ATOM 71 HD1 PHE A 4 42.853 -86.515 2.896 1.00 0.00 H ATOM 72 HD2 PHE A 4 44.684 -84.084 5.928 1.00 0.00 H ATOM 73 HE1 PHE A 4 42.391 -88.273 4.582 1.00 0.00 H ATOM 74 HE2 PHE A 4 44.221 -85.845 7.615 1.00 0.00 H ATOM 75 HZ PHE A 4 43.076 -87.938 6.942 1.00 0.00 H ATOM 76 N VAL A 5 45.450 -83.774 0.268 1.00 4.44 N ATOM 77 CA VAL A 5 45.575 -82.871 -0.885 1.00 3.87 C ATOM 78 C VAL A 5 44.246 -82.848 -1.635 1.00 4.93 C ATOM 79 O VAL A 5 43.754 -83.890 -2.060 1.00 6.84 O ATOM 80 CB VAL A 5 46.685 -83.330 -1.836 1.00 2.99 C ATOM 81 CG1 VAL A 5 46.823 -82.307 -2.972 1.00 5.28 C ATOM 82 CG2 VAL A 5 48.018 -83.407 -1.080 1.00 9.13 C ATOM 83 H VAL A 5 45.174 -84.700 0.116 1.00 0.00 H ATOM 84 HA VAL A 5 45.806 -81.872 -0.542 1.00 0.00 H ATOM 85 HB VAL A 5 46.436 -84.298 -2.245 1.00 0.00 H ATOM 86 HG11 VAL A 5 45.974 -82.387 -3.636 1.00 0.00 H ATOM 87 HG12 VAL A 5 47.730 -82.503 -3.526 1.00 0.00 H ATOM 88 HG13 VAL A 5 46.863 -81.311 -2.559 1.00 0.00 H ATOM 89 HG21 VAL A 5 48.736 -83.953 -1.673 1.00 0.00 H ATOM 90 HG22 VAL A 5 47.869 -83.914 -0.139 1.00 0.00 H ATOM 91 HG23 VAL A 5 48.389 -82.406 -0.896 1.00 0.00 H ATOM 92 N LYS A 6 43.679 -81.656 -1.826 1.00 6.04 N ATOM 93 CA LYS A 6 42.414 -81.528 -2.562 1.00 6.12 C ATOM 94 C LYS A 6 42.677 -81.087 -4.002 1.00 6.57 C ATOM 95 O LYS A 6 43.553 -80.260 -4.259 1.00 5.76 O ATOM 96 CB LYS A 6 41.472 -80.520 -1.872 1.00 7.45 C ATOM 97 CG LYS A 6 40.602 -81.243 -0.833 1.00 11.12 C ATOM 98 CD LYS A 6 39.671 -80.239 -0.161 1.00 14.54 C ATOM 99 CE LYS A 6 38.791 -80.958 0.864 1.00 18.84 C ATOM 100 NZ LYS A 6 37.802 -79.998 1.432 1.00 20.55 N ATOM 101 H LYS A 6 44.125 -80.851 -1.490 1.00 0.00 H ATOM 102 HA LYS A 6 41.927 -82.492 -2.594 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.064 -79.766 -1.373 1.00 0.00 H ATOM 104 HB3 LYS A 6 40.840 -80.051 -2.614 1.00 0.00 H ATOM 105 HG2 LYS A 6 40.013 -82.003 -1.327 1.00 0.00 H ATOM 106 HG3 LYS A 6 41.231 -81.702 -0.085 1.00 0.00 H ATOM 107 HD2 LYS A 6 40.261 -79.485 0.336 1.00 0.00 H ATOM 108 HD3 LYS A 6 39.048 -79.778 -0.909 1.00 0.00 H ATOM 109 HE2 LYS A 6 38.267 -81.771 0.382 1.00 0.00 H ATOM 110 HE3 LYS A 6 39.409 -81.350 1.658 1.00 0.00 H ATOM 111 HZ1 LYS A 6 37.990 -79.046 1.059 1.00 0.00 H ATOM 112 HZ2 LYS A 6 37.885 -79.988 2.469 1.00 0.00 H ATOM 113 HZ3 LYS A 6 36.841 -80.289 1.163 1.00 0.00 H ATOM 114 N THR A 7 41.899 -81.646 -4.942 1.00 7.41 N ATOM 115 CA THR A 7 42.039 -81.307 -6.360 1.00 7.48 C ATOM 116 C THR A 7 40.945 -80.340 -6.804 1.00 8.75 C ATOM 117 O THR A 7 39.976 -80.070 -6.094 1.00 8.58 O ATOM 118 CB THR A 7 41.967 -82.562 -7.230 1.00 9.61 C ATOM 119 OG1 THR A 7 40.642 -83.072 -7.234 1.00 11.78 O ATOM 120 CG2 THR A 7 42.932 -83.629 -6.714 1.00 9.17 C ATOM 121 H THR A 7 41.217 -82.291 -4.673 1.00 0.00 H ATOM 122 HA THR A 7 43.004 -80.840 -6.506 1.00 0.00 H ATOM 123 HB THR A 7 42.261 -82.308 -8.239 1.00 0.00 H ATOM 124 HG1 THR A 7 40.464 -83.428 -8.107 1.00 0.00 H ATOM 125 HG21 THR A 7 43.920 -83.204 -6.618 1.00 0.00 H ATOM 126 HG22 THR A 7 42.962 -84.455 -7.409 1.00 0.00 H ATOM 127 HG23 THR A 7 42.596 -83.981 -5.750 1.00 0.00 H ATOM 128 N LEU A 8 41.150 -79.850 -8.001 1.00 9.84 N ATOM 129 CA LEU A 8 40.213 -78.909 -8.612 1.00 14.15 C ATOM 130 C LEU A 8 38.863 -79.569 -8.877 1.00 17.37 C ATOM 131 O LEU A 8 37.857 -78.878 -9.039 1.00 17.01 O ATOM 132 CB LEU A 8 40.766 -78.398 -9.946 1.00 16.63 C ATOM 133 CG LEU A 8 42.123 -77.727 -9.736 1.00 18.88 C ATOM 134 CD1 LEU A 8 42.653 -77.237 -11.087 1.00 19.31 C ATOM 135 CD2 LEU A 8 41.989 -76.535 -8.769 1.00 18.59 C ATOM 136 H LEU A 8 41.968 -80.120 -8.507 1.00 0.00 H ATOM 137 HA LEU A 8 40.065 -78.073 -7.948 1.00 0.00 H ATOM 138 HB2 LEU A 8 40.880 -79.229 -10.627 1.00 0.00 H ATOM 139 HB3 LEU A 8 40.076 -77.683 -10.368 1.00 0.00 H ATOM 140 HG LEU A 8 42.808 -78.450 -9.328 1.00 0.00 H ATOM 141 HD11 LEU A 8 43.558 -76.668 -10.934 1.00 0.00 H ATOM 142 HD12 LEU A 8 41.910 -76.611 -11.560 1.00 0.00 H ATOM 143 HD13 LEU A 8 42.864 -78.086 -11.720 1.00 0.00 H ATOM 144 HD21 LEU A 8 41.040 -76.042 -8.927 1.00 0.00 H ATOM 145 HD22 LEU A 8 42.792 -75.832 -8.942 1.00 0.00 H ATOM 146 HD23 LEU A 8 42.044 -76.891 -7.751 1.00 0.00 H ATOM 147 N THR A 9 38.837 -80.904 -8.953 1.00 18.33 N ATOM 148 CA THR A 9 37.585 -81.615 -9.239 1.00 19.24 C ATOM 149 C THR A 9 36.857 -82.048 -7.970 1.00 19.48 C ATOM 150 O THR A 9 35.842 -82.742 -8.035 1.00 23.14 O ATOM 151 CB THR A 9 37.825 -82.809 -10.167 1.00 18.97 C ATOM 152 OG1 THR A 9 38.580 -83.793 -9.474 1.00 20.24 O ATOM 153 CG2 THR A 9 38.597 -82.361 -11.407 1.00 19.70 C ATOM 154 H THR A 9 39.664 -81.414 -8.832 1.00 0.00 H ATOM 155 HA THR A 9 36.907 -80.926 -9.724 1.00 0.00 H ATOM 156 HB THR A 9 36.877 -83.230 -10.464 1.00 0.00 H ATOM 157 HG1 THR A 9 38.030 -84.574 -9.376 1.00 0.00 H ATOM 158 HG21 THR A 9 38.730 -83.202 -12.070 1.00 0.00 H ATOM 159 HG22 THR A 9 39.564 -81.981 -11.110 1.00 0.00 H ATOM 160 HG23 THR A 9 38.045 -81.584 -11.914 1.00 0.00 H ATOM 161 N GLY A 10 37.352 -81.601 -6.817 1.00 19.43 N ATOM 162 CA GLY A 10 36.705 -81.916 -5.545 1.00 18.74 C ATOM 163 C GLY A 10 37.155 -83.247 -4.956 1.00 17.62 C ATOM 164 O GLY A 10 36.516 -83.791 -4.055 1.00 19.74 O ATOM 165 H GLY A 10 38.145 -81.025 -6.823 1.00 0.00 H ATOM 166 HA2 GLY A 10 36.937 -81.139 -4.831 1.00 0.00 H ATOM 167 HA3 GLY A 10 35.635 -81.944 -5.697 1.00 0.00 H ATOM 168 N LYS A 11 38.266 -83.760 -5.475 1.00 13.56 N ATOM 169 CA LYS A 11 38.795 -85.033 -4.986 1.00 11.91 C ATOM 170 C LYS A 11 39.770 -84.789 -3.838 1.00 10.18 C ATOM 171 O LYS A 11 40.569 -83.861 -3.905 1.00 9.10 O ATOM 172 CB LYS A 11 39.548 -85.766 -6.100 1.00 13.43 C ATOM 173 CG LYS A 11 39.884 -87.192 -5.665 1.00 16.69 C ATOM 174 CD LYS A 11 40.410 -87.974 -6.875 1.00 17.92 C ATOM 175 CE LYS A 11 41.698 -87.322 -7.406 1.00 20.81 C ATOM 176 NZ LYS A 11 41.346 -86.278 -8.411 1.00 21.93 N ATOM 177 H LYS A 11 38.748 -83.278 -6.181 1.00 0.00 H ATOM 178 HA LYS A 11 37.972 -85.653 -4.656 1.00 0.00 H ATOM 179 HB2 LYS A 11 38.939 -85.791 -6.991 1.00 0.00 H ATOM 180 HB3 LYS A 11 40.464 -85.237 -6.318 1.00 0.00 H ATOM 181 HG2 LYS A 11 40.637 -87.167 -4.891 1.00 0.00 H ATOM 182 HG3 LYS A 11 38.995 -87.675 -5.287 1.00 0.00 H ATOM 183 HD2 LYS A 11 40.615 -88.993 -6.580 1.00 0.00 H ATOM 184 HD3 LYS A 11 39.663 -87.969 -7.655 1.00 0.00 H ATOM 185 HE2 LYS A 11 42.248 -86.868 -6.593 1.00 0.00 H ATOM 186 HE3 LYS A 11 42.315 -88.075 -7.877 1.00 0.00 H ATOM 187 HZ1 LYS A 11 41.494 -85.335 -7.999 1.00 0.00 H ATOM 188 HZ2 LYS A 11 40.348 -86.384 -8.685 1.00 0.00 H ATOM 189 HZ3 LYS A 11 41.950 -86.386 -9.250 1.00 0.00 H ATOM 190 N THR A 12 39.738 -85.639 -2.804 1.00 9.63 N ATOM 191 CA THR A 12 40.680 -85.488 -1.680 1.00 9.85 C ATOM 192 C THR A 12 41.596 -86.708 -1.646 1.00 11.66 C ATOM 193 O THR A 12 41.118 -87.841 -1.594 1.00 12.33 O ATOM 194 CB THR A 12 39.938 -85.358 -0.345 1.00 10.85 C ATOM 195 OG1 THR A 12 39.093 -84.216 -0.384 1.00 10.91 O ATOM 196 CG2 THR A 12 40.968 -85.180 0.775 1.00 9.63 C ATOM 197 H THR A 12 39.101 -86.383 -2.805 1.00 0.00 H ATOM 198 HA THR A 12 41.282 -84.600 -1.841 1.00 0.00 H ATOM 199 HB THR A 12 39.352 -86.244 -0.161 1.00 0.00 H ATOM 200 HG1 THR A 12 38.740 -84.077 0.498 1.00 0.00 H ATOM 201 HG21 THR A 12 41.637 -84.368 0.528 1.00 0.00 H ATOM 202 HG22 THR A 12 41.537 -86.091 0.890 1.00 0.00 H ATOM 203 HG23 THR A 12 40.459 -84.956 1.701 1.00 0.00 H ATOM 204 N ILE A 13 42.912 -86.480 -1.652 1.00 10.42 N ATOM 205 CA ILE A 13 43.878 -87.584 -1.596 1.00 11.84 C ATOM 206 C ILE A 13 44.598 -87.576 -0.251 1.00 10.55 C ATOM 207 O ILE A 13 44.989 -86.521 0.244 1.00 11.92 O ATOM 208 CB ILE A 13 44.941 -87.474 -2.707 1.00 14.86 C ATOM 209 CG1 ILE A 13 44.278 -86.977 -3.994 1.00 14.87 C ATOM 210 CG2 ILE A 13 45.577 -88.846 -2.954 1.00 17.08 C ATOM 211 CD1 ILE A 13 45.264 -87.060 -5.163 1.00 16.46 C ATOM 212 H ILE A 13 43.239 -85.556 -1.685 1.00 0.00 H ATOM 213 HA ILE A 13 43.355 -88.528 -1.691 1.00 0.00 H ATOM 214 HB ILE A 13 45.711 -86.773 -2.409 1.00 0.00 H ATOM 215 HG12 ILE A 13 43.412 -87.582 -4.210 1.00 0.00 H ATOM 216 HG13 ILE A 13 43.976 -85.948 -3.862 1.00 0.00 H ATOM 217 HG21 ILE A 13 44.885 -89.470 -3.500 1.00 0.00 H ATOM 218 HG22 ILE A 13 45.810 -89.311 -2.007 1.00 0.00 H ATOM 219 HG23 ILE A 13 46.483 -88.725 -3.528 1.00 0.00 H ATOM 220 HD11 ILE A 13 44.886 -86.485 -5.994 1.00 0.00 H ATOM 221 HD12 ILE A 13 45.382 -88.092 -5.461 1.00 0.00 H ATOM 222 HD13 ILE A 13 46.221 -86.665 -4.856 1.00 0.00 H ATOM 223 N THR A 14 44.795 -88.766 0.321 1.00 9.39 N ATOM 224 CA THR A 14 45.501 -88.889 1.596 1.00 9.63 C ATOM 225 C THR A 14 46.916 -89.372 1.318 1.00 11.20 C ATOM 226 O THR A 14 47.110 -90.331 0.571 1.00 11.63 O ATOM 227 CB THR A 14 44.786 -89.888 2.509 1.00 10.38 C ATOM 228 OG1 THR A 14 43.461 -89.440 2.755 1.00 16.30 O ATOM 229 CG2 THR A 14 45.543 -90.000 3.833 1.00 11.66 C ATOM 230 H THR A 14 44.479 -89.577 -0.115 1.00 0.00 H ATOM 231 HA THR A 14 45.543 -87.925 2.086 1.00 0.00 H ATOM 232 HB THR A 14 44.758 -90.856 2.033 1.00 0.00 H ATOM 233 HG1 THR A 14 43.421 -88.503 2.549 1.00 0.00 H ATOM 234 HG21 THR A 14 46.458 -90.553 3.680 1.00 0.00 H ATOM 235 HG22 THR A 14 44.929 -90.515 4.557 1.00 0.00 H ATOM 236 HG23 THR A 14 45.777 -89.011 4.199 1.00 0.00 H ATOM 237 N LEU A 15 47.907 -88.700 1.903 1.00 8.29 N ATOM 238 CA LEU A 15 49.310 -89.070 1.686 1.00 9.03 C ATOM 239 C LEU A 15 50.020 -89.278 3.016 1.00 8.59 C ATOM 240 O LEU A 15 49.738 -88.586 3.993 1.00 7.79 O ATOM 241 CB LEU A 15 50.021 -87.949 0.922 1.00 11.08 C ATOM 242 CG LEU A 15 49.337 -87.710 -0.430 1.00 15.79 C ATOM 243 CD1 LEU A 15 49.940 -86.460 -1.077 1.00 15.88 C ATOM 244 CD2 LEU A 15 49.543 -88.921 -1.358 1.00 15.27 C ATOM 245 H LEU A 15 47.697 -87.940 2.484 1.00 0.00 H ATOM 246 HA LEU A 15 49.365 -89.978 1.104 1.00 0.00 H ATOM 247 HB2 LEU A 15 49.983 -87.042 1.506 1.00 0.00 H ATOM 248 HB3 LEU A 15 51.052 -88.225 0.759 1.00 0.00 H ATOM 249 HG LEU A 15 48.280 -87.551 -0.271 1.00 0.00 H ATOM 250 HD11 LEU A 15 49.397 -86.223 -1.980 1.00 0.00 H ATOM 251 HD12 LEU A 15 50.977 -86.643 -1.318 1.00 0.00 H ATOM 252 HD13 LEU A 15 49.872 -85.630 -0.389 1.00 0.00 H ATOM 253 HD21 LEU A 15 50.537 -89.322 -1.222 1.00 0.00 H ATOM 254 HD22 LEU A 15 49.419 -88.615 -2.387 1.00 0.00 H ATOM 255 HD23 LEU A 15 48.813 -89.681 -1.125 1.00 0.00 H ATOM 256 N GLU A 16 50.996 -90.184 3.029 1.00 11.04 N ATOM 257 CA GLU A 16 51.806 -90.415 4.224 1.00 11.50 C ATOM 258 C GLU A 16 53.137 -89.722 3.968 1.00 10.13 C ATOM 259 O GLU A 16 53.809 -90.006 2.977 1.00 9.83 O ATOM 260 CB GLU A 16 52.009 -91.913 4.468 1.00 17.22 C ATOM 261 CG GLU A 16 52.860 -92.118 5.725 1.00 23.33 C ATOM 262 CD GLU A 16 53.066 -93.607 5.977 1.00 26.99 C ATOM 263 OE1 GLU A 16 52.683 -94.391 5.124 1.00 28.86 O ATOM 264 OE2 GLU A 16 53.602 -93.943 7.020 1.00 28.90 O ATOM 265 H GLU A 16 51.211 -90.667 2.203 1.00 0.00 H ATOM 266 HA GLU A 16 51.323 -89.955 5.078 1.00 0.00 H ATOM 267 HB2 GLU A 16 51.049 -92.390 4.600 1.00 0.00 H ATOM 268 HB3 GLU A 16 52.515 -92.349 3.620 1.00 0.00 H ATOM 269 HG2 GLU A 16 53.820 -91.642 5.590 1.00 0.00 H ATOM 270 HG3 GLU A 16 52.358 -91.678 6.573 1.00 0.00 H ATOM 271 N VAL A 17 53.506 -88.793 4.843 1.00 8.99 N ATOM 272 CA VAL A 17 54.750 -88.042 4.675 1.00 8.85 C ATOM 273 C VAL A 17 55.456 -87.839 6.009 1.00 8.04 C ATOM 274 O VAL A 17 54.881 -88.046 7.077 1.00 8.99 O ATOM 275 CB VAL A 17 54.436 -86.665 4.088 1.00 9.78 C ATOM 276 CG1 VAL A 17 53.803 -86.811 2.703 1.00 12.05 C ATOM 277 CG2 VAL A 17 53.466 -85.938 5.024 1.00 10.54 C ATOM 278 H VAL A 17 52.935 -88.606 5.617 1.00 0.00 H ATOM 279 HA VAL A 17 55.410 -88.569 3.994 1.00 0.00 H ATOM 280 HB VAL A 17 55.350 -86.095 4.005 1.00 0.00 H ATOM 281 HG11 VAL A 17 52.893 -87.388 2.782 1.00 0.00 H ATOM 282 HG12 VAL A 17 54.492 -87.315 2.043 1.00 0.00 H ATOM 283 HG13 VAL A 17 53.575 -85.833 2.306 1.00 0.00 H ATOM 284 HG21 VAL A 17 52.630 -86.584 5.250 1.00 0.00 H ATOM 285 HG22 VAL A 17 53.106 -85.041 4.543 1.00 0.00 H ATOM 286 HG23 VAL A 17 53.976 -85.676 5.940 1.00 0.00 H ATOM 287 N GLU A 18 56.699 -87.371 5.921 1.00 7.29 N ATOM 288 CA GLU A 18 57.499 -87.060 7.109 1.00 7.08 C ATOM 289 C GLU A 18 57.792 -85.556 7.082 1.00 6.45 C ATOM 290 O GLU A 18 57.878 -84.985 5.995 1.00 5.28 O ATOM 291 CB GLU A 18 58.812 -87.855 7.107 1.00 10.28 C ATOM 292 CG GLU A 18 58.524 -89.360 7.211 1.00 12.65 C ATOM 293 CD GLU A 18 58.126 -89.905 5.841 1.00 14.15 C ATOM 294 OE1 GLU A 18 59.014 -90.309 5.108 1.00 18.17 O ATOM 295 OE2 GLU A 18 56.945 -89.911 5.543 1.00 14.33 O ATOM 296 H GLU A 18 57.077 -87.192 5.031 1.00 0.00 H ATOM 297 HA GLU A 18 56.925 -87.306 7.985 1.00 0.00 H ATOM 298 HB2 GLU A 18 59.365 -87.660 6.196 1.00 0.00 H ATOM 299 HB3 GLU A 18 59.414 -87.539 7.945 1.00 0.00 H ATOM 300 HG2 GLU A 18 59.416 -89.877 7.529 1.00 0.00 H ATOM 301 HG3 GLU A 18 57.705 -89.521 7.899 1.00 0.00 H ATOM 302 N PRO A 19 57.935 -84.873 8.202 1.00 7.24 N ATOM 303 CA PRO A 19 58.198 -83.415 8.159 1.00 7.07 C ATOM 304 C PRO A 19 59.452 -83.062 7.361 1.00 6.65 C ATOM 305 O PRO A 19 59.580 -81.946 6.856 1.00 6.37 O ATOM 306 CB PRO A 19 58.327 -82.966 9.628 1.00 7.61 C ATOM 307 CG PRO A 19 57.687 -84.077 10.413 1.00 8.16 C ATOM 308 CD PRO A 19 57.868 -85.364 9.589 1.00 7.49 C ATOM 309 HA PRO A 19 57.343 -82.914 7.723 1.00 0.00 H ATOM 310 HB2 PRO A 19 59.370 -82.861 9.905 1.00 0.00 H ATOM 311 HB3 PRO A 19 57.799 -82.037 9.796 1.00 0.00 H ATOM 312 HG2 PRO A 19 58.151 -84.187 11.385 1.00 0.00 H ATOM 313 HG3 PRO A 19 56.630 -83.882 10.531 1.00 0.00 H ATOM 314 HD2 PRO A 19 58.793 -85.869 9.837 1.00 0.00 H ATOM 315 HD3 PRO A 19 57.020 -86.011 9.716 1.00 0.00 H ATOM 316 N SER A 20 60.382 -84.012 7.269 1.00 6.80 N ATOM 317 CA SER A 20 61.632 -83.785 6.550 1.00 6.28 C ATOM 318 C SER A 20 61.485 -84.069 5.060 1.00 8.45 C ATOM 319 O SER A 20 62.432 -83.875 4.298 1.00 7.26 O ATOM 320 CB SER A 20 62.742 -84.655 7.134 1.00 8.57 C ATOM 321 OG SER A 20 64.002 -84.076 6.822 1.00 11.13 O ATOM 322 H SER A 20 60.231 -84.877 7.706 1.00 0.00 H ATOM 323 HA SER A 20 61.917 -82.749 6.671 1.00 0.00 H ATOM 324 HB2 SER A 20 62.632 -84.701 8.202 1.00 0.00 H ATOM 325 HB3 SER A 20 62.681 -85.651 6.720 1.00 0.00 H ATOM 326 HG SER A 20 64.028 -83.196 7.204 1.00 0.00 H ATOM 327 N ASP A 21 60.302 -84.502 4.629 1.00 7.50 N ATOM 328 CA ASP A 21 60.090 -84.762 3.213 1.00 7.70 C ATOM 329 C ASP A 21 60.083 -83.429 2.496 1.00 7.08 C ATOM 330 O ASP A 21 59.569 -82.419 2.998 1.00 8.11 O ATOM 331 CB ASP A 21 58.755 -85.482 2.994 1.00 11.00 C ATOM 332 CG ASP A 21 58.883 -86.961 3.348 1.00 15.32 C ATOM 333 OD1 ASP A 21 59.999 -87.453 3.378 1.00 18.03 O ATOM 334 OD2 ASP A 21 57.860 -87.582 3.584 1.00 14.36 O ATOM 335 H ASP A 21 59.549 -84.606 5.248 1.00 0.00 H ATOM 336 HA ASP A 21 60.896 -85.374 2.838 1.00 0.00 H ATOM 337 HB2 ASP A 21 58.003 -85.033 3.627 1.00 0.00 H ATOM 338 HB3 ASP A 21 58.459 -85.382 1.960 1.00 0.00 H ATOM 339 N THR A 22 60.637 -83.460 1.287 1.00 5.37 N ATOM 340 CA THR A 22 60.685 -82.286 0.443 1.00 6.01 C ATOM 341 C THR A 22 59.400 -82.174 -0.361 1.00 8.01 C ATOM 342 O THR A 22 58.719 -83.165 -0.606 1.00 8.11 O ATOM 343 CB THR A 22 61.858 -82.357 -0.529 1.00 8.92 C ATOM 344 OG1 THR A 22 61.690 -83.471 -1.393 1.00 10.22 O ATOM 345 CG2 THR A 22 63.187 -82.484 0.220 1.00 9.65 C ATOM 346 H THR A 22 61.005 -84.303 0.950 1.00 0.00 H ATOM 347 HA THR A 22 60.799 -81.415 1.051 1.00 0.00 H ATOM 348 HB THR A 22 61.872 -81.450 -1.112 1.00 0.00 H ATOM 349 HG1 THR A 22 62.136 -84.224 -0.997 1.00 0.00 H ATOM 350 HG21 THR A 22 63.966 -82.767 -0.473 1.00 0.00 H ATOM 351 HG22 THR A 22 63.097 -83.238 0.988 1.00 0.00 H ATOM 352 HG23 THR A 22 63.437 -81.536 0.674 1.00 0.00 H ATOM 353 N ILE A 23 59.097 -80.963 -0.789 1.00 8.32 N ATOM 354 CA ILE A 23 57.914 -80.710 -1.600 1.00 9.92 C ATOM 355 C ILE A 23 58.020 -81.499 -2.906 1.00 10.01 C ATOM 356 O ILE A 23 57.037 -82.069 -3.372 1.00 8.71 O ATOM 357 CB ILE A 23 57.796 -79.205 -1.850 1.00 10.78 C ATOM 358 CG1 ILE A 23 57.524 -78.465 -0.527 1.00 11.38 C ATOM 359 CG2 ILE A 23 56.690 -78.916 -2.867 1.00 10.90 C ATOM 360 CD1 ILE A 23 56.240 -78.959 0.142 1.00 12.30 C ATOM 361 H ILE A 23 59.694 -80.214 -0.559 1.00 0.00 H ATOM 362 HA ILE A 23 57.035 -81.057 -1.084 1.00 0.00 H ATOM 363 HB ILE A 23 58.729 -78.858 -2.245 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.356 -78.635 0.132 1.00 0.00 H ATOM 365 HG13 ILE A 23 57.439 -77.407 -0.712 1.00 0.00 H ATOM 366 HG21 ILE A 23 56.990 -79.283 -3.838 1.00 0.00 H ATOM 367 HG22 ILE A 23 56.520 -77.851 -2.921 1.00 0.00 H ATOM 368 HG23 ILE A 23 55.781 -79.412 -2.560 1.00 0.00 H ATOM 369 HD11 ILE A 23 55.511 -79.231 -0.605 1.00 0.00 H ATOM 370 HD12 ILE A 23 55.840 -78.174 0.767 1.00 0.00 H ATOM 371 HD13 ILE A 23 56.470 -79.817 0.750 1.00 0.00 H ATOM 372 N GLU A 24 59.224 -81.554 -3.476 1.00 9.54 N ATOM 373 CA GLU A 24 59.442 -82.318 -4.706 1.00 11.81 C ATOM 374 C GLU A 24 59.100 -83.780 -4.446 1.00 11.14 C ATOM 375 O GLU A 24 58.538 -84.457 -5.303 1.00 10.62 O ATOM 376 CB GLU A 24 60.900 -82.196 -5.156 1.00 19.24 C ATOM 377 CG GLU A 24 61.107 -82.951 -6.472 1.00 27.76 C ATOM 378 CD GLU A 24 62.560 -82.827 -6.917 1.00 32.92 C ATOM 379 OE1 GLU A 24 63.278 -82.044 -6.317 1.00 34.80 O ATOM 380 OE2 GLU A 24 62.933 -83.514 -7.854 1.00 36.51 O ATOM 381 H GLU A 24 59.981 -81.101 -3.049 1.00 0.00 H ATOM 382 HA GLU A 24 58.784 -81.935 -5.472 1.00 0.00 H ATOM 383 HB2 GLU A 24 61.148 -81.156 -5.293 1.00 0.00 H ATOM 384 HB3 GLU A 24 61.543 -82.619 -4.399 1.00 0.00 H ATOM 385 HG2 GLU A 24 60.866 -83.994 -6.331 1.00 0.00 H ATOM 386 HG3 GLU A 24 60.463 -82.533 -7.231 1.00 0.00 H ATOM 387 N ASN A 25 59.444 -84.259 -3.256 1.00 9.43 N ATOM 388 CA ASN A 25 59.156 -85.646 -2.908 1.00 10.96 C ATOM 389 C ASN A 25 57.645 -85.840 -2.820 1.00 9.68 C ATOM 390 O ASN A 25 57.113 -86.838 -3.301 1.00 9.33 O ATOM 391 CB ASN A 25 59.813 -86.017 -1.578 1.00 16.78 C ATOM 392 CG ASN A 25 59.712 -87.521 -1.354 1.00 22.31 C ATOM 393 OD1 ASN A 25 60.332 -88.301 -2.078 1.00 25.66 O ATOM 394 ND2 ASN A 25 58.957 -87.977 -0.396 1.00 24.70 N ATOM 395 H ASN A 25 59.896 -83.672 -2.605 1.00 0.00 H ATOM 396 HA ASN A 25 59.538 -86.286 -3.688 1.00 0.00 H ATOM 397 HB2 ASN A 25 60.853 -85.726 -1.598 1.00 0.00 H ATOM 398 HB3 ASN A 25 59.311 -85.502 -0.773 1.00 0.00 H ATOM 399 HD21 ASN A 25 58.459 -87.354 0.172 1.00 0.00 H ATOM 400 HD22 ASN A 25 58.885 -88.943 -0.245 1.00 0.00 H ATOM 401 N VAL A 26 56.957 -84.873 -2.217 1.00 6.52 N ATOM 402 CA VAL A 26 55.506 -84.952 -2.099 1.00 5.53 C ATOM 403 C VAL A 26 54.883 -84.984 -3.492 1.00 4.42 C ATOM 404 O VAL A 26 53.962 -85.764 -3.743 1.00 3.40 O ATOM 405 CB VAL A 26 54.950 -83.780 -1.290 1.00 3.86 C ATOM 406 CG1 VAL A 26 53.420 -83.793 -1.344 1.00 7.25 C ATOM 407 CG2 VAL A 26 55.421 -83.887 0.162 1.00 8.12 C ATOM 408 H VAL A 26 57.432 -84.091 -1.862 1.00 0.00 H ATOM 409 HA VAL A 26 55.233 -85.887 -1.635 1.00 0.00 H ATOM 410 HB VAL A 26 55.311 -82.853 -1.714 1.00 0.00 H ATOM 411 HG11 VAL A 26 53.091 -83.437 -2.310 1.00 0.00 H ATOM 412 HG12 VAL A 26 53.026 -83.149 -0.571 1.00 0.00 H ATOM 413 HG13 VAL A 26 53.062 -84.800 -1.190 1.00 0.00 H ATOM 414 HG21 VAL A 26 56.474 -84.125 0.182 1.00 0.00 H ATOM 415 HG22 VAL A 26 54.866 -84.666 0.664 1.00 0.00 H ATOM 416 HG23 VAL A 26 55.255 -82.947 0.663 1.00 0.00 H ATOM 417 N LYS A 27 55.392 -84.152 -4.414 1.00 2.64 N ATOM 418 CA LYS A 27 54.873 -84.131 -5.775 1.00 4.14 C ATOM 419 C LYS A 27 55.051 -85.510 -6.397 1.00 5.58 C ATOM 420 O LYS A 27 54.187 -85.991 -7.125 1.00 4.11 O ATOM 421 CB LYS A 27 55.658 -83.161 -6.660 1.00 3.97 C ATOM 422 CG LYS A 27 55.545 -81.694 -6.198 1.00 7.45 C ATOM 423 CD LYS A 27 55.619 -80.791 -7.448 1.00 9.02 C ATOM 424 CE LYS A 27 55.786 -79.308 -7.052 1.00 12.90 C ATOM 425 NZ LYS A 27 56.640 -78.625 -8.064 1.00 15.47 N ATOM 426 H LYS A 27 56.129 -83.555 -4.180 1.00 0.00 H ATOM 427 HA LYS A 27 53.829 -83.860 -5.770 1.00 0.00 H ATOM 428 HB2 LYS A 27 56.699 -83.451 -6.657 1.00 0.00 H ATOM 429 HB3 LYS A 27 55.276 -83.253 -7.668 1.00 0.00 H ATOM 430 HG2 LYS A 27 54.609 -81.493 -5.703 1.00 0.00 H ATOM 431 HG3 LYS A 27 56.392 -81.411 -5.588 1.00 0.00 H ATOM 432 HD2 LYS A 27 56.465 -81.090 -8.048 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.718 -80.910 -8.025 1.00 0.00 H ATOM 434 HE2 LYS A 27 54.817 -78.830 -7.027 1.00 0.00 H ATOM 435 HE3 LYS A 27 56.251 -79.229 -6.079 1.00 0.00 H ATOM 436 HZ1 LYS A 27 56.263 -78.806 -9.015 1.00 0.00 H ATOM 437 HZ2 LYS A 27 57.612 -78.990 -8.000 1.00 0.00 H ATOM 438 HZ3 LYS A 27 56.640 -77.601 -7.883 1.00 0.00 H ATOM 439 N ALA A 28 56.197 -86.127 -6.118 1.00 6.61 N ATOM 440 CA ALA A 28 56.499 -87.438 -6.672 1.00 7.74 C ATOM 441 C ALA A 28 55.490 -88.472 -6.186 1.00 9.17 C ATOM 442 O ALA A 28 55.060 -89.334 -6.952 1.00 11.45 O ATOM 443 CB ALA A 28 57.925 -87.866 -6.315 1.00 7.68 C ATOM 444 H ALA A 28 56.856 -85.685 -5.543 1.00 0.00 H ATOM 445 HA ALA A 28 56.422 -87.370 -7.747 1.00 0.00 H ATOM 446 HB1 ALA A 28 58.043 -88.922 -6.506 1.00 0.00 H ATOM 447 HB2 ALA A 28 58.110 -87.666 -5.270 1.00 0.00 H ATOM 448 HB3 ALA A 28 58.629 -87.311 -6.918 1.00 0.00 H ATOM 449 N LYS A 29 55.089 -88.368 -4.926 1.00 8.96 N ATOM 450 CA LYS A 29 54.100 -89.292 -4.388 1.00 7.90 C ATOM 451 C LYS A 29 52.763 -89.097 -5.102 1.00 6.92 C ATOM 452 O LYS A 29 52.079 -90.064 -5.424 1.00 6.87 O ATOM 453 CB LYS A 29 53.891 -89.070 -2.885 1.00 10.28 C ATOM 454 CG LYS A 29 55.120 -89.516 -2.091 1.00 14.94 C ATOM 455 CD LYS A 29 54.857 -89.271 -0.600 1.00 19.69 C ATOM 456 CE LYS A 29 56.066 -89.706 0.230 1.00 22.63 C ATOM 457 NZ LYS A 29 55.912 -89.212 1.627 1.00 24.98 N ATOM 458 H LYS A 29 55.440 -87.643 -4.365 1.00 0.00 H ATOM 459 HA LYS A 29 54.439 -90.303 -4.555 1.00 0.00 H ATOM 460 HB2 LYS A 29 53.713 -88.020 -2.704 1.00 0.00 H ATOM 461 HB3 LYS A 29 53.031 -89.636 -2.558 1.00 0.00 H ATOM 462 HG2 LYS A 29 55.300 -90.568 -2.262 1.00 0.00 H ATOM 463 HG3 LYS A 29 55.981 -88.944 -2.402 1.00 0.00 H ATOM 464 HD2 LYS A 29 54.671 -88.219 -0.437 1.00 0.00 H ATOM 465 HD3 LYS A 29 53.991 -89.839 -0.293 1.00 0.00 H ATOM 466 HE2 LYS A 29 56.129 -90.783 0.238 1.00 0.00 H ATOM 467 HE3 LYS A 29 56.965 -89.296 -0.199 1.00 0.00 H ATOM 468 HZ1 LYS A 29 54.927 -89.339 1.933 1.00 0.00 H ATOM 469 HZ2 LYS A 29 56.162 -88.203 1.666 1.00 0.00 H ATOM 470 HZ3 LYS A 29 56.541 -89.750 2.257 1.00 0.00 H ATOM 471 N ILE A 30 52.420 -87.833 -5.391 1.00 4.57 N ATOM 472 CA ILE A 30 51.184 -87.516 -6.111 1.00 5.58 C ATOM 473 C ILE A 30 51.255 -88.087 -7.533 1.00 7.26 C ATOM 474 O ILE A 30 50.268 -88.612 -8.038 1.00 9.46 O ATOM 475 CB ILE A 30 50.946 -85.998 -6.121 1.00 5.36 C ATOM 476 CG1 ILE A 30 50.584 -85.573 -4.686 1.00 2.94 C ATOM 477 CG2 ILE A 30 49.793 -85.649 -7.081 1.00 2.78 C ATOM 478 CD1 ILE A 30 50.235 -84.086 -4.634 1.00 2.00 C ATOM 479 H ILE A 30 53.020 -87.103 -5.129 1.00 0.00 H ATOM 480 HA ILE A 30 50.345 -87.994 -5.619 1.00 0.00 H ATOM 481 HB ILE A 30 51.848 -85.492 -6.431 1.00 0.00 H ATOM 482 HG12 ILE A 30 49.732 -86.146 -4.349 1.00 0.00 H ATOM 483 HG13 ILE A 30 51.429 -85.765 -4.043 1.00 0.00 H ATOM 484 HG21 ILE A 30 48.910 -86.204 -6.799 1.00 0.00 H ATOM 485 HG22 ILE A 30 50.070 -85.904 -8.093 1.00 0.00 H ATOM 486 HG23 ILE A 30 49.582 -84.593 -7.034 1.00 0.00 H ATOM 487 HD11 ILE A 30 50.300 -83.738 -3.614 1.00 0.00 H ATOM 488 HD12 ILE A 30 49.226 -83.944 -4.999 1.00 0.00 H ATOM 489 HD13 ILE A 30 50.925 -83.531 -5.251 1.00 0.00 H ATOM 490 N GLN A 31 52.417 -87.987 -8.176 1.00 7.06 N ATOM 491 CA GLN A 31 52.585 -88.507 -9.537 1.00 8.67 C ATOM 492 C GLN A 31 52.309 -90.005 -9.549 1.00 10.90 C ATOM 493 O GLN A 31 51.639 -90.526 -10.440 1.00 9.63 O ATOM 494 CB GLN A 31 54.029 -88.249 -9.987 1.00 9.12 C ATOM 495 CG GLN A 31 54.263 -88.813 -11.393 1.00 10.76 C ATOM 496 CD GLN A 31 55.694 -88.522 -11.831 1.00 13.78 C ATOM 497 OE1 GLN A 31 56.094 -88.891 -12.935 1.00 14.48 O ATOM 498 NE2 GLN A 31 56.499 -87.888 -11.021 1.00 14.76 N ATOM 499 H GLN A 31 53.181 -87.555 -7.738 1.00 0.00 H ATOM 500 HA GLN A 31 51.896 -88.002 -10.196 1.00 0.00 H ATOM 501 HB2 GLN A 31 54.212 -87.184 -10.002 1.00 0.00 H ATOM 502 HB3 GLN A 31 54.705 -88.721 -9.291 1.00 0.00 H ATOM 503 HG2 GLN A 31 54.104 -89.881 -11.387 1.00 0.00 H ATOM 504 HG3 GLN A 31 53.576 -88.350 -12.085 1.00 0.00 H ATOM 505 HE21 GLN A 31 56.181 -87.603 -10.139 1.00 0.00 H ATOM 506 HE22 GLN A 31 57.421 -87.699 -11.294 1.00 0.00 H ATOM 507 N ASP A 32 52.860 -90.677 -8.566 1.00 10.93 N ATOM 508 CA ASP A 32 52.699 -92.119 -8.477 1.00 14.01 C ATOM 509 C ASP A 32 51.225 -92.496 -8.347 1.00 14.04 C ATOM 510 O ASP A 32 50.777 -93.493 -8.915 1.00 13.39 O ATOM 511 CB ASP A 32 53.471 -92.654 -7.270 1.00 18.01 C ATOM 512 CG ASP A 32 53.322 -94.169 -7.185 1.00 24.33 C ATOM 513 OD1 ASP A 32 54.139 -94.859 -7.773 1.00 25.17 O ATOM 514 OD2 ASP A 32 52.394 -94.618 -6.533 1.00 26.29 O ATOM 515 H ASP A 32 53.410 -90.193 -7.908 1.00 0.00 H ATOM 516 HA ASP A 32 53.097 -92.572 -9.372 1.00 0.00 H ATOM 517 HB2 ASP A 32 54.516 -92.401 -7.374 1.00 0.00 H ATOM 518 HB3 ASP A 32 53.082 -92.206 -6.368 1.00 0.00 H ATOM 519 N LYS A 33 50.486 -91.718 -7.560 1.00 14.22 N ATOM 520 CA LYS A 33 49.073 -92.002 -7.314 1.00 14.00 C ATOM 521 C LYS A 33 48.126 -91.503 -8.419 1.00 12.37 C ATOM 522 O LYS A 33 47.121 -92.157 -8.699 1.00 12.17 O ATOM 523 CB LYS A 33 48.633 -91.341 -6.005 1.00 18.62 C ATOM 524 CG LYS A 33 49.500 -91.826 -4.816 1.00 24.00 C ATOM 525 CD LYS A 33 48.610 -92.114 -3.602 1.00 27.61 C ATOM 526 CE LYS A 33 49.473 -92.584 -2.431 1.00 27.64 C ATOM 527 NZ LYS A 33 50.522 -91.565 -2.147 1.00 30.06 N ATOM 528 H LYS A 33 50.908 -90.961 -7.105 1.00 0.00 H ATOM 529 HA LYS A 33 48.943 -93.068 -7.232 1.00 0.00 H ATOM 530 HB2 LYS A 33 48.731 -90.274 -6.144 1.00 0.00 H ATOM 531 HB3 LYS A 33 47.595 -91.579 -5.824 1.00 0.00 H ATOM 532 HG2 LYS A 33 50.033 -92.728 -5.086 1.00 0.00 H ATOM 533 HG3 LYS A 33 50.209 -91.059 -4.553 1.00 0.00 H ATOM 534 HD2 LYS A 33 48.079 -91.216 -3.324 1.00 0.00 H ATOM 535 HD3 LYS A 33 47.901 -92.887 -3.859 1.00 0.00 H ATOM 536 HE2 LYS A 33 48.850 -92.712 -1.558 1.00 0.00 H ATOM 537 HE3 LYS A 33 49.941 -93.524 -2.682 1.00 0.00 H ATOM 538 HZ1 LYS A 33 51.439 -91.905 -2.500 1.00 0.00 H ATOM 539 HZ2 LYS A 33 50.582 -91.406 -1.120 1.00 0.00 H ATOM 540 HZ3 LYS A 33 50.279 -90.674 -2.624 1.00 0.00 H ATOM 541 N GLU A 34 48.378 -90.311 -8.976 1.00 10.11 N ATOM 542 CA GLU A 34 47.449 -89.716 -9.962 1.00 10.07 C ATOM 543 C GLU A 34 47.961 -89.624 -11.407 1.00 9.32 C ATOM 544 O GLU A 34 47.173 -89.445 -12.335 1.00 11.61 O ATOM 545 CB GLU A 34 47.069 -88.319 -9.450 1.00 14.77 C ATOM 546 CG GLU A 34 46.267 -88.468 -8.151 1.00 18.75 C ATOM 547 CD GLU A 34 44.888 -89.056 -8.439 1.00 22.28 C ATOM 548 OE1 GLU A 34 44.459 -88.977 -9.578 1.00 21.95 O ATOM 549 OE2 GLU A 34 44.282 -89.572 -7.515 1.00 25.19 O ATOM 550 H GLU A 34 49.150 -89.789 -8.665 1.00 0.00 H ATOM 551 HA GLU A 34 46.544 -90.304 -9.983 1.00 0.00 H ATOM 552 HB2 GLU A 34 47.974 -87.759 -9.247 1.00 0.00 H ATOM 553 HB3 GLU A 34 46.491 -87.812 -10.205 1.00 0.00 H ATOM 554 HG2 GLU A 34 46.825 -89.154 -7.530 1.00 0.00 H ATOM 555 HG3 GLU A 34 46.164 -87.507 -7.669 1.00 0.00 H ATOM 556 N GLY A 35 49.266 -89.779 -11.601 1.00 7.22 N ATOM 557 CA GLY A 35 49.837 -89.743 -12.953 1.00 6.29 C ATOM 558 C GLY A 35 50.076 -88.318 -13.468 1.00 6.93 C ATOM 559 O GLY A 35 50.358 -88.112 -14.649 1.00 7.41 O ATOM 560 H GLY A 35 49.862 -89.941 -10.836 1.00 0.00 H ATOM 561 HA2 GLY A 35 50.778 -90.271 -12.939 1.00 0.00 H ATOM 562 HA3 GLY A 35 49.162 -90.238 -13.637 1.00 0.00 H ATOM 563 N ILE A 36 49.959 -87.348 -12.574 1.00 5.86 N ATOM 564 CA ILE A 36 50.160 -85.943 -12.942 1.00 6.07 C ATOM 565 C ILE A 36 51.658 -85.592 -12.866 1.00 6.36 C ATOM 566 O ILE A 36 52.235 -85.658 -11.781 1.00 6.18 O ATOM 567 CB ILE A 36 49.399 -85.050 -11.957 1.00 7.47 C ATOM 568 CG1 ILE A 36 47.925 -85.500 -11.842 1.00 8.52 C ATOM 569 CG2 ILE A 36 49.450 -83.602 -12.459 1.00 7.36 C ATOM 570 CD1 ILE A 36 47.353 -85.050 -10.494 1.00 9.49 C ATOM 571 H ILE A 36 49.718 -87.573 -11.647 1.00 0.00 H ATOM 572 HA ILE A 36 49.774 -85.770 -13.929 1.00 0.00 H ATOM 573 HB ILE A 36 49.876 -85.110 -10.987 1.00 0.00 H ATOM 574 HG12 ILE A 36 47.345 -85.062 -12.643 1.00 0.00 H ATOM 575 HG13 ILE A 36 47.861 -86.575 -11.908 1.00 0.00 H ATOM 576 HG21 ILE A 36 48.948 -82.959 -11.754 1.00 0.00 H ATOM 577 HG22 ILE A 36 48.954 -83.538 -13.417 1.00 0.00 H ATOM 578 HG23 ILE A 36 50.477 -83.290 -12.569 1.00 0.00 H ATOM 579 HD11 ILE A 36 46.337 -85.405 -10.397 1.00 0.00 H ATOM 580 HD12 ILE A 36 47.363 -83.971 -10.441 1.00 0.00 H ATOM 581 HD13 ILE A 36 47.953 -85.455 -9.693 1.00 0.00 H ATOM 582 N PRO A 37 52.319 -85.222 -13.954 1.00 8.65 N ATOM 583 CA PRO A 37 53.775 -84.877 -13.892 1.00 9.18 C ATOM 584 C PRO A 37 54.060 -83.696 -12.927 1.00 9.85 C ATOM 585 O PRO A 37 53.366 -82.681 -12.976 1.00 8.51 O ATOM 586 CB PRO A 37 54.156 -84.523 -15.342 1.00 11.42 C ATOM 587 CG PRO A 37 53.063 -85.091 -16.194 1.00 9.27 C ATOM 588 CD PRO A 37 51.798 -85.103 -15.331 1.00 8.33 C ATOM 589 HA PRO A 37 54.303 -85.743 -13.565 1.00 0.00 H ATOM 590 HB2 PRO A 37 54.206 -83.447 -15.466 1.00 0.00 H ATOM 591 HB3 PRO A 37 55.104 -84.972 -15.604 1.00 0.00 H ATOM 592 HG2 PRO A 37 52.915 -84.480 -17.076 1.00 0.00 H ATOM 593 HG3 PRO A 37 53.307 -86.104 -16.485 1.00 0.00 H ATOM 594 HD2 PRO A 37 51.239 -84.182 -15.444 1.00 0.00 H ATOM 595 HD3 PRO A 37 51.192 -85.958 -15.582 1.00 0.00 H ATOM 596 N PRO A 38 55.059 -83.808 -12.052 1.00 8.71 N ATOM 597 CA PRO A 38 55.412 -82.721 -11.072 1.00 9.08 C ATOM 598 C PRO A 38 55.530 -81.318 -11.690 1.00 9.28 C ATOM 599 O PRO A 38 55.283 -80.327 -11.003 1.00 6.50 O ATOM 600 CB PRO A 38 56.775 -83.157 -10.515 1.00 10.31 C ATOM 601 CG PRO A 38 56.793 -84.640 -10.639 1.00 10.81 C ATOM 602 CD PRO A 38 55.956 -84.979 -11.877 1.00 12.00 C ATOM 603 HA PRO A 38 54.665 -82.673 -10.303 1.00 0.00 H ATOM 604 HB2 PRO A 38 57.579 -82.722 -11.100 1.00 0.00 H ATOM 605 HB3 PRO A 38 56.871 -82.868 -9.483 1.00 0.00 H ATOM 606 HG2 PRO A 38 57.810 -84.996 -10.762 1.00 0.00 H ATOM 607 HG3 PRO A 38 56.344 -85.092 -9.765 1.00 0.00 H ATOM 608 HD2 PRO A 38 56.588 -85.106 -12.747 1.00 0.00 H ATOM 609 HD3 PRO A 38 55.377 -85.870 -11.687 1.00 0.00 H ATOM 610 N ASP A 39 55.932 -81.214 -12.945 1.00 11.20 N ATOM 611 CA ASP A 39 56.098 -79.896 -13.558 1.00 14.96 C ATOM 612 C ASP A 39 54.752 -79.229 -13.830 1.00 13.99 C ATOM 613 O ASP A 39 54.688 -78.022 -14.065 1.00 13.75 O ATOM 614 CB ASP A 39 56.907 -80.030 -14.849 1.00 24.16 C ATOM 615 CG ASP A 39 56.081 -80.744 -15.913 1.00 31.06 C ATOM 616 OD1 ASP A 39 55.995 -81.959 -15.851 1.00 35.55 O ATOM 617 OD2 ASP A 39 55.548 -80.064 -16.775 1.00 34.22 O ATOM 618 H ASP A 39 56.152 -82.026 -13.455 1.00 0.00 H ATOM 619 HA ASP A 39 56.655 -79.286 -12.863 1.00 0.00 H ATOM 620 HB2 ASP A 39 57.179 -79.047 -15.205 1.00 0.00 H ATOM 621 HB3 ASP A 39 57.803 -80.599 -14.651 1.00 0.00 H ATOM 622 N GLN A 40 53.673 -80.015 -13.801 1.00 11.60 N ATOM 623 CA GLN A 40 52.331 -79.477 -14.052 1.00 10.76 C ATOM 624 C GLN A 40 51.564 -79.236 -12.754 1.00 8.01 C ATOM 625 O GLN A 40 50.398 -78.845 -12.780 1.00 8.96 O ATOM 626 CB GLN A 40 51.524 -80.433 -14.934 1.00 11.14 C ATOM 627 CG GLN A 40 52.139 -80.487 -16.329 1.00 14.85 C ATOM 628 CD GLN A 40 51.238 -81.288 -17.263 1.00 16.11 C ATOM 629 OE1 GLN A 40 50.020 -81.310 -17.086 1.00 20.52 O ATOM 630 NE2 GLN A 40 51.767 -81.950 -18.255 1.00 18.16 N ATOM 631 H GLN A 40 53.778 -80.967 -13.597 1.00 0.00 H ATOM 632 HA GLN A 40 52.424 -78.530 -14.567 1.00 0.00 H ATOM 633 HB2 GLN A 40 51.534 -81.422 -14.499 1.00 0.00 H ATOM 634 HB3 GLN A 40 50.506 -80.082 -15.004 1.00 0.00 H ATOM 635 HG2 GLN A 40 52.252 -79.481 -16.701 1.00 0.00 H ATOM 636 HG3 GLN A 40 53.107 -80.961 -16.278 1.00 0.00 H ATOM 637 HE21 GLN A 40 52.737 -81.931 -18.395 1.00 0.00 H ATOM 638 HE22 GLN A 40 51.195 -82.465 -18.861 1.00 0.00 H ATOM 639 N GLN A 41 52.204 -79.511 -11.623 1.00 6.52 N ATOM 640 CA GLN A 41 51.543 -79.361 -10.322 1.00 3.87 C ATOM 641 C GLN A 41 52.014 -78.139 -9.534 1.00 4.79 C ATOM 642 O GLN A 41 53.210 -77.862 -9.439 1.00 6.34 O ATOM 643 CB GLN A 41 51.834 -80.600 -9.476 1.00 4.20 C ATOM 644 CG GLN A 41 51.191 -81.827 -10.111 1.00 3.20 C ATOM 645 CD GLN A 41 51.351 -83.028 -9.185 1.00 4.89 C ATOM 646 OE1 GLN A 41 51.133 -82.916 -7.979 1.00 5.21 O ATOM 647 NE2 GLN A 41 51.723 -84.176 -9.680 1.00 7.13 N ATOM 648 H GLN A 41 53.123 -79.853 -11.669 1.00 0.00 H ATOM 649 HA GLN A 41 50.474 -79.296 -10.464 1.00 0.00 H ATOM 650 HB2 GLN A 41 52.900 -80.747 -9.424 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.442 -80.461 -8.481 1.00 0.00 H ATOM 652 HG2 GLN A 41 50.143 -81.638 -10.278 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.680 -82.039 -11.048 1.00 0.00 H ATOM 654 HE21 GLN A 41 51.897 -84.263 -10.640 1.00 0.00 H ATOM 655 HE22 GLN A 41 51.828 -84.952 -9.091 1.00 0.00 H ATOM 656 N ARG A 42 51.047 -77.459 -8.910 1.00 5.73 N ATOM 657 CA ARG A 42 51.323 -76.308 -8.046 1.00 6.97 C ATOM 658 C ARG A 42 50.674 -76.577 -6.693 1.00 7.15 C ATOM 659 O ARG A 42 49.467 -76.794 -6.617 1.00 7.33 O ATOM 660 CB ARG A 42 50.753 -75.007 -8.616 1.00 13.23 C ATOM 661 CG ARG A 42 51.536 -74.588 -9.855 1.00 21.27 C ATOM 662 CD ARG A 42 50.948 -73.287 -10.404 1.00 26.14 C ATOM 663 NE ARG A 42 51.660 -72.878 -11.607 1.00 32.26 N ATOM 664 CZ ARG A 42 52.912 -72.436 -11.548 1.00 34.32 C ATOM 665 NH1 ARG A 42 53.159 -71.235 -11.102 1.00 36.39 N ATOM 666 NH2 ARG A 42 53.894 -73.205 -11.935 1.00 35.30 N ATOM 667 H ARG A 42 50.122 -77.767 -9.002 1.00 0.00 H ATOM 668 HA ARG A 42 52.383 -76.204 -7.909 1.00 0.00 H ATOM 669 HB2 ARG A 42 49.731 -75.166 -8.894 1.00 0.00 H ATOM 670 HB3 ARG A 42 50.811 -74.228 -7.872 1.00 0.00 H ATOM 671 HG2 ARG A 42 52.572 -74.438 -9.594 1.00 0.00 H ATOM 672 HG3 ARG A 42 51.457 -75.359 -10.605 1.00 0.00 H ATOM 673 HD2 ARG A 42 49.906 -73.436 -10.641 1.00 0.00 H ATOM 674 HD3 ARG A 42 51.034 -72.513 -9.654 1.00 0.00 H ATOM 675 HE ARG A 42 51.207 -72.928 -12.474 1.00 0.00 H ATOM 676 HH11 ARG A 42 52.407 -70.648 -10.805 1.00 0.00 H ATOM 677 HH12 ARG A 42 54.101 -70.902 -11.058 1.00 0.00 H ATOM 678 HH21 ARG A 42 53.704 -74.125 -12.275 1.00 0.00 H ATOM 679 HH22 ARG A 42 54.836 -72.872 -11.890 1.00 0.00 H ATOM 680 N LEU A 43 51.465 -76.580 -5.626 1.00 4.65 N ATOM 681 CA LEU A 43 50.946 -76.846 -4.280 1.00 3.51 C ATOM 682 C LEU A 43 50.850 -75.560 -3.473 1.00 5.56 C ATOM 683 O LEU A 43 51.801 -74.783 -3.395 1.00 4.19 O ATOM 684 CB LEU A 43 51.867 -77.853 -3.579 1.00 3.74 C ATOM 685 CG LEU A 43 51.840 -79.222 -4.273 1.00 6.32 C ATOM 686 CD1 LEU A 43 52.936 -80.098 -3.660 1.00 9.55 C ATOM 687 CD2 LEU A 43 50.478 -79.904 -4.058 1.00 6.41 C ATOM 688 H LEU A 43 52.423 -76.404 -5.743 1.00 0.00 H ATOM 689 HA LEU A 43 49.956 -77.265 -4.356 1.00 0.00 H ATOM 690 HB2 LEU A 43 52.878 -77.473 -3.571 1.00 0.00 H ATOM 691 HB3 LEU A 43 51.508 -77.951 -2.566 1.00 0.00 H ATOM 692 HG LEU A 43 52.026 -79.096 -5.330 1.00 0.00 H ATOM 693 HD11 LEU A 43 52.852 -80.078 -2.583 1.00 0.00 H ATOM 694 HD12 LEU A 43 53.904 -79.721 -3.952 1.00 0.00 H ATOM 695 HD13 LEU A 43 52.823 -81.113 -4.011 1.00 0.00 H ATOM 696 HD21 LEU A 43 50.571 -80.963 -4.253 1.00 0.00 H ATOM 697 HD22 LEU A 43 49.751 -79.484 -4.731 1.00 0.00 H ATOM 698 HD23 LEU A 43 50.153 -79.757 -3.039 1.00 0.00 H ATOM 699 N ILE A 44 49.679 -75.349 -2.874 1.00 4.58 N ATOM 700 CA ILE A 44 49.428 -74.159 -2.060 1.00 5.55 C ATOM 701 C ILE A 44 48.988 -74.558 -0.653 1.00 5.46 C ATOM 702 O ILE A 44 48.169 -75.464 -0.471 1.00 6.04 O ATOM 703 CB ILE A 44 48.328 -73.283 -2.715 1.00 6.80 C ATOM 704 CG1 ILE A 44 48.905 -72.435 -3.884 1.00 10.31 C ATOM 705 CG2 ILE A 44 47.722 -72.320 -1.671 1.00 7.39 C ATOM 706 CD1 ILE A 44 48.800 -73.165 -5.227 1.00 13.90 C ATOM 707 H ILE A 44 48.962 -76.007 -2.987 1.00 0.00 H ATOM 708 HA ILE A 44 50.334 -73.577 -1.978 1.00 0.00 H ATOM 709 HB ILE A 44 47.544 -73.929 -3.089 1.00 0.00 H ATOM 710 HG12 ILE A 44 48.352 -71.508 -3.938 1.00 0.00 H ATOM 711 HG13 ILE A 44 49.934 -72.196 -3.702 1.00 0.00 H ATOM 712 HG21 ILE A 44 47.051 -72.864 -1.024 1.00 0.00 H ATOM 713 HG22 ILE A 44 47.177 -71.535 -2.176 1.00 0.00 H ATOM 714 HG23 ILE A 44 48.517 -71.884 -1.083 1.00 0.00 H ATOM 715 HD11 ILE A 44 49.681 -72.939 -5.814 1.00 0.00 H ATOM 716 HD12 ILE A 44 47.919 -72.832 -5.753 1.00 0.00 H ATOM 717 HD13 ILE A 44 48.745 -74.232 -5.064 1.00 0.00 H ATOM 718 N PHE A 45 49.519 -73.833 0.332 1.00 6.75 N ATOM 719 CA PHE A 45 49.169 -74.052 1.732 1.00 4.70 C ATOM 720 C PHE A 45 48.959 -72.705 2.408 1.00 6.34 C ATOM 721 O PHE A 45 49.826 -71.832 2.361 1.00 5.45 O ATOM 722 CB PHE A 45 50.268 -74.838 2.450 1.00 5.51 C ATOM 723 CG PHE A 45 49.959 -74.910 3.927 1.00 5.98 C ATOM 724 CD1 PHE A 45 49.180 -75.957 4.431 1.00 5.87 C ATOM 725 CD2 PHE A 45 50.451 -73.924 4.790 1.00 6.86 C ATOM 726 CE1 PHE A 45 48.895 -76.019 5.801 1.00 6.64 C ATOM 727 CE2 PHE A 45 50.166 -73.986 6.159 1.00 6.68 C ATOM 728 CZ PHE A 45 49.388 -75.034 6.664 1.00 6.84 C ATOM 729 H PHE A 45 50.142 -73.113 0.109 1.00 0.00 H ATOM 730 HA PHE A 45 48.242 -74.610 1.780 1.00 0.00 H ATOM 731 HB2 PHE A 45 50.320 -75.836 2.045 1.00 0.00 H ATOM 732 HB3 PHE A 45 51.213 -74.345 2.308 1.00 0.00 H ATOM 733 HD1 PHE A 45 48.800 -76.717 3.765 1.00 0.00 H ATOM 734 HD2 PHE A 45 51.051 -73.116 4.400 1.00 0.00 H ATOM 735 HE1 PHE A 45 48.295 -76.827 6.191 1.00 0.00 H ATOM 736 HE2 PHE A 45 50.546 -73.225 6.825 1.00 0.00 H ATOM 737 HZ PHE A 45 49.169 -75.083 7.721 1.00 0.00 H ATOM 738 N ALA A 46 47.805 -72.545 3.035 1.00 6.53 N ATOM 739 CA ALA A 46 47.476 -71.308 3.723 1.00 7.15 C ATOM 740 C ALA A 46 47.742 -70.090 2.841 1.00 9.00 C ATOM 741 O ALA A 46 48.172 -69.043 3.324 1.00 11.15 O ATOM 742 CB ALA A 46 48.268 -71.219 5.029 1.00 8.99 C ATOM 743 H ALA A 46 47.159 -73.282 3.046 1.00 0.00 H ATOM 744 HA ALA A 46 46.424 -71.327 3.967 1.00 0.00 H ATOM 745 HB1 ALA A 46 49.323 -71.310 4.817 1.00 0.00 H ATOM 746 HB2 ALA A 46 47.962 -72.017 5.690 1.00 0.00 H ATOM 747 HB3 ALA A 46 48.076 -70.267 5.501 1.00 0.00 H ATOM 748 N GLY A 47 47.421 -70.219 1.550 1.00 9.35 N ATOM 749 CA GLY A 47 47.565 -69.101 0.618 1.00 11.68 C ATOM 750 C GLY A 47 48.972 -68.924 0.041 1.00 11.14 C ATOM 751 O GLY A 47 49.192 -67.995 -0.736 1.00 13.93 O ATOM 752 H GLY A 47 47.034 -71.060 1.231 1.00 0.00 H ATOM 753 HA2 GLY A 47 46.881 -69.238 -0.205 1.00 0.00 H ATOM 754 HA3 GLY A 47 47.290 -68.192 1.135 1.00 0.00 H ATOM 755 N LYS A 48 49.938 -69.776 0.417 1.00 10.47 N ATOM 756 CA LYS A 48 51.315 -69.631 -0.091 1.00 8.82 C ATOM 757 C LYS A 48 51.711 -70.793 -1.004 1.00 7.68 C ATOM 758 O LYS A 48 51.431 -71.951 -0.701 1.00 6.47 O ATOM 759 CB LYS A 48 52.298 -69.597 1.082 1.00 9.74 C ATOM 760 CG LYS A 48 51.832 -68.577 2.126 1.00 14.14 C ATOM 761 CD LYS A 48 52.814 -68.548 3.305 1.00 16.32 C ATOM 762 CE LYS A 48 52.712 -69.846 4.118 1.00 20.04 C ATOM 763 NZ LYS A 48 53.264 -69.616 5.484 1.00 23.92 N ATOM 764 H LYS A 48 49.741 -70.487 1.056 1.00 0.00 H ATOM 765 HA LYS A 48 51.408 -68.706 -0.642 1.00 0.00 H ATOM 766 HB2 LYS A 48 52.336 -70.587 1.509 1.00 0.00 H ATOM 767 HB3 LYS A 48 53.286 -69.332 0.733 1.00 0.00 H ATOM 768 HG2 LYS A 48 51.791 -67.595 1.676 1.00 0.00 H ATOM 769 HG3 LYS A 48 50.848 -68.844 2.478 1.00 0.00 H ATOM 770 HD2 LYS A 48 53.820 -68.441 2.929 1.00 0.00 H ATOM 771 HD3 LYS A 48 52.580 -67.709 3.943 1.00 0.00 H ATOM 772 HE2 LYS A 48 51.679 -70.149 4.198 1.00 0.00 H ATOM 773 HE3 LYS A 48 53.280 -70.623 3.631 1.00 0.00 H ATOM 774 HZ1 LYS A 48 53.349 -68.594 5.656 1.00 0.00 H ATOM 775 HZ2 LYS A 48 54.202 -70.060 5.557 1.00 0.00 H ATOM 776 HZ3 LYS A 48 52.626 -70.032 6.191 1.00 0.00 H ATOM 777 N GLN A 49 52.405 -70.477 -2.100 1.00 8.89 N ATOM 778 CA GLN A 49 52.874 -71.518 -3.014 1.00 7.18 C ATOM 779 C GLN A 49 54.120 -72.163 -2.412 1.00 8.23 C ATOM 780 O GLN A 49 55.053 -71.467 -2.010 1.00 9.70 O ATOM 781 CB GLN A 49 53.202 -70.922 -4.382 1.00 11.67 C ATOM 782 CG GLN A 49 51.912 -70.496 -5.082 1.00 15.82 C ATOM 783 CD GLN A 49 52.243 -69.681 -6.327 1.00 20.21 C ATOM 784 OE1 GLN A 49 53.389 -69.271 -6.514 1.00 23.23 O ATOM 785 NE2 GLN A 49 51.306 -69.426 -7.198 1.00 20.67 N ATOM 786 H GLN A 49 52.636 -69.540 -2.278 1.00 0.00 H ATOM 787 HA GLN A 49 52.107 -72.272 -3.125 1.00 0.00 H ATOM 788 HB2 GLN A 49 53.844 -70.064 -4.256 1.00 0.00 H ATOM 789 HB3 GLN A 49 53.701 -71.664 -4.984 1.00 0.00 H ATOM 790 HG2 GLN A 49 51.353 -71.374 -5.367 1.00 0.00 H ATOM 791 HG3 GLN A 49 51.319 -69.895 -4.408 1.00 0.00 H ATOM 792 HE21 GLN A 49 50.396 -69.757 -7.049 1.00 0.00 H ATOM 793 HE22 GLN A 49 51.513 -68.906 -8.002 1.00 0.00 H ATOM 794 N LEU A 50 54.132 -73.491 -2.344 1.00 6.51 N ATOM 795 CA LEU A 50 55.274 -74.209 -1.779 1.00 7.41 C ATOM 796 C LEU A 50 56.340 -74.479 -2.844 1.00 8.27 C ATOM 797 O LEU A 50 56.021 -74.856 -3.972 1.00 8.34 O ATOM 798 CB LEU A 50 54.802 -75.539 -1.186 1.00 7.13 C ATOM 799 CG LEU A 50 53.639 -75.296 -0.219 1.00 7.53 C ATOM 800 CD1 LEU A 50 53.127 -76.643 0.306 1.00 8.14 C ATOM 801 CD2 LEU A 50 54.108 -74.425 0.956 1.00 9.11 C ATOM 802 H LEU A 50 53.359 -73.996 -2.671 1.00 0.00 H ATOM 803 HA LEU A 50 55.713 -73.622 -0.986 1.00 0.00 H ATOM 804 HB2 LEU A 50 54.481 -76.201 -1.977 1.00 0.00 H ATOM 805 HB3 LEU A 50 55.621 -75.995 -0.658 1.00 0.00 H ATOM 806 HG LEU A 50 52.847 -74.793 -0.755 1.00 0.00 H ATOM 807 HD11 LEU A 50 52.154 -76.507 0.755 1.00 0.00 H ATOM 808 HD12 LEU A 50 53.814 -77.025 1.046 1.00 0.00 H ATOM 809 HD13 LEU A 50 53.051 -77.345 -0.511 1.00 0.00 H ATOM 810 HD21 LEU A 50 55.112 -74.702 1.234 1.00 0.00 H ATOM 811 HD22 LEU A 50 53.454 -74.569 1.802 1.00 0.00 H ATOM 812 HD23 LEU A 50 54.089 -73.386 0.664 1.00 0.00 H ATOM 813 N GLU A 51 57.612 -74.271 -2.479 1.00 9.43 N ATOM 814 CA GLU A 51 58.713 -74.488 -3.432 1.00 11.90 C ATOM 815 C GLU A 51 59.248 -75.918 -3.358 1.00 11.49 C ATOM 816 O GLU A 51 59.169 -76.574 -2.321 1.00 9.88 O ATOM 817 CB GLU A 51 59.863 -73.491 -3.195 1.00 16.56 C ATOM 818 CG GLU A 51 59.431 -72.009 -3.399 1.00 26.06 C ATOM 819 CD GLU A 51 58.246 -71.865 -4.357 1.00 29.86 C ATOM 820 OE1 GLU A 51 58.383 -72.262 -5.503 1.00 32.13 O ATOM 821 OE2 GLU A 51 57.222 -71.359 -3.928 1.00 33.44 O ATOM 822 H GLU A 51 57.811 -73.955 -1.574 1.00 0.00 H ATOM 823 HA GLU A 51 58.331 -74.355 -4.433 1.00 0.00 H ATOM 824 HB2 GLU A 51 60.217 -73.597 -2.176 1.00 0.00 H ATOM 825 HB3 GLU A 51 60.682 -73.737 -3.853 1.00 0.00 H ATOM 826 HG2 GLU A 51 59.161 -71.597 -2.438 1.00 0.00 H ATOM 827 HG3 GLU A 51 60.268 -71.453 -3.802 1.00 0.00 H ATOM 828 N ASP A 52 59.748 -76.397 -4.503 1.00 12.71 N ATOM 829 CA ASP A 52 60.247 -77.768 -4.615 1.00 16.56 C ATOM 830 C ASP A 52 61.546 -78.019 -3.825 1.00 15.83 C ATOM 831 O ASP A 52 61.874 -79.170 -3.537 1.00 17.21 O ATOM 832 CB ASP A 52 60.458 -78.108 -6.092 1.00 21.05 C ATOM 833 CG ASP A 52 59.109 -78.178 -6.795 1.00 25.12 C ATOM 834 OD1 ASP A 52 58.120 -77.856 -6.161 1.00 28.37 O ATOM 835 OD2 ASP A 52 59.085 -78.554 -7.956 1.00 25.82 O ATOM 836 H ASP A 52 59.750 -75.840 -5.301 1.00 0.00 H ATOM 837 HA ASP A 52 59.508 -78.436 -4.226 1.00 0.00 H ATOM 838 HB2 ASP A 52 61.069 -77.357 -6.564 1.00 0.00 H ATOM 839 HB3 ASP A 52 60.936 -79.063 -6.167 1.00 0.00 H ATOM 840 N GLY A 53 62.289 -76.968 -3.484 1.00 15.00 N ATOM 841 CA GLY A 53 63.553 -77.138 -2.739 1.00 11.77 C ATOM 842 C GLY A 53 63.373 -76.996 -1.219 1.00 11.10 C ATOM 843 O GLY A 53 64.353 -77.042 -0.475 1.00 11.25 O ATOM 844 H GLY A 53 61.998 -76.068 -3.740 1.00 0.00 H ATOM 845 HA2 GLY A 53 63.962 -78.117 -2.946 1.00 0.00 H ATOM 846 HA3 GLY A 53 64.252 -76.390 -3.081 1.00 0.00 H ATOM 847 N ARG A 54 62.140 -76.835 -0.761 1.00 8.53 N ATOM 848 CA ARG A 54 61.874 -76.701 0.688 1.00 9.05 C ATOM 849 C ARG A 54 61.138 -77.937 1.237 1.00 8.96 C ATOM 850 O ARG A 54 60.630 -78.754 0.469 1.00 11.60 O ATOM 851 CB ARG A 54 61.017 -75.459 0.921 1.00 7.97 C ATOM 852 CG ARG A 54 61.737 -74.167 0.490 1.00 9.62 C ATOM 853 CD ARG A 54 63.100 -74.021 1.178 1.00 12.20 C ATOM 854 NE ARG A 54 63.565 -72.643 1.071 1.00 18.23 N ATOM 855 CZ ARG A 54 64.585 -72.203 1.800 1.00 22.08 C ATOM 856 NH1 ARG A 54 65.783 -72.684 1.605 1.00 23.38 N ATOM 857 NH2 ARG A 54 64.388 -71.292 2.713 1.00 25.50 N ATOM 858 H ARG A 54 61.388 -76.813 -1.396 1.00 0.00 H ATOM 859 HA ARG A 54 62.802 -76.602 1.226 1.00 0.00 H ATOM 860 HB2 ARG A 54 60.118 -75.558 0.338 1.00 0.00 H ATOM 861 HB3 ARG A 54 60.760 -75.394 1.968 1.00 0.00 H ATOM 862 HG2 ARG A 54 61.848 -74.133 -0.583 1.00 0.00 H ATOM 863 HG3 ARG A 54 61.117 -73.329 0.774 1.00 0.00 H ATOM 864 HD2 ARG A 54 63.000 -74.278 2.221 1.00 0.00 H ATOM 865 HD3 ARG A 54 63.822 -74.675 0.713 1.00 0.00 H ATOM 866 HE ARG A 54 63.117 -72.030 0.450 1.00 0.00 H ATOM 867 HH11 ARG A 54 65.933 -73.384 0.906 1.00 0.00 H ATOM 868 HH12 ARG A 54 66.550 -72.352 2.153 1.00 0.00 H ATOM 869 HH21 ARG A 54 63.470 -70.926 2.863 1.00 0.00 H ATOM 870 HH22 ARG A 54 65.155 -70.960 3.261 1.00 0.00 H ATOM 871 N THR A 55 61.089 -78.070 2.582 1.00 9.05 N ATOM 872 CA THR A 55 60.407 -79.210 3.232 1.00 9.03 C ATOM 873 C THR A 55 59.094 -78.795 3.898 1.00 8.15 C ATOM 874 O THR A 55 58.815 -77.612 4.091 1.00 5.91 O ATOM 875 CB THR A 55 61.266 -79.846 4.335 1.00 11.15 C ATOM 876 OG1 THR A 55 61.510 -78.896 5.362 1.00 11.95 O ATOM 877 CG2 THR A 55 62.598 -80.336 3.757 1.00 11.71 C ATOM 878 H THR A 55 61.512 -77.385 3.137 1.00 0.00 H ATOM 879 HA THR A 55 60.193 -79.963 2.500 1.00 0.00 H ATOM 880 HB THR A 55 60.729 -80.692 4.737 1.00 0.00 H ATOM 881 HG1 THR A 55 62.404 -79.030 5.684 1.00 0.00 H ATOM 882 HG21 THR A 55 63.286 -79.508 3.682 1.00 0.00 H ATOM 883 HG22 THR A 55 62.436 -80.760 2.776 1.00 0.00 H ATOM 884 HG23 THR A 55 63.015 -81.094 4.411 1.00 0.00 H ATOM 885 N LEU A 56 58.308 -79.813 4.267 1.00 6.91 N ATOM 886 CA LEU A 56 57.023 -79.589 4.945 1.00 8.29 C ATOM 887 C LEU A 56 57.219 -78.844 6.266 1.00 8.05 C ATOM 888 O LEU A 56 56.432 -77.957 6.595 1.00 10.17 O ATOM 889 CB LEU A 56 56.328 -80.925 5.252 1.00 6.60 C ATOM 890 CG LEU A 56 56.006 -81.693 3.965 1.00 7.73 C ATOM 891 CD1 LEU A 56 55.504 -83.089 4.340 1.00 9.85 C ATOM 892 CD2 LEU A 56 54.915 -80.967 3.166 1.00 8.64 C ATOM 893 H LEU A 56 58.601 -80.732 4.069 1.00 0.00 H ATOM 894 HA LEU A 56 56.377 -78.995 4.329 1.00 0.00 H ATOM 895 HB2 LEU A 56 56.980 -81.528 5.866 1.00 0.00 H ATOM 896 HB3 LEU A 56 55.411 -80.733 5.790 1.00 0.00 H ATOM 897 HG LEU A 56 56.907 -81.793 3.378 1.00 0.00 H ATOM 898 HD11 LEU A 56 55.177 -83.605 3.449 1.00 0.00 H ATOM 899 HD12 LEU A 56 54.677 -83.002 5.029 1.00 0.00 H ATOM 900 HD13 LEU A 56 56.303 -83.646 4.806 1.00 0.00 H ATOM 901 HD21 LEU A 56 55.333 -80.113 2.668 1.00 0.00 H ATOM 902 HD22 LEU A 56 54.134 -80.641 3.837 1.00 0.00 H ATOM 903 HD23 LEU A 56 54.497 -81.639 2.433 1.00 0.00 H ATOM 904 N SER A 57 58.244 -79.213 7.045 1.00 8.92 N ATOM 905 CA SER A 57 58.451 -78.551 8.334 1.00 9.00 C ATOM 906 C SER A 57 58.727 -77.057 8.173 1.00 9.44 C ATOM 907 O SER A 57 58.399 -76.263 9.054 1.00 10.91 O ATOM 908 CB SER A 57 59.585 -79.200 9.130 1.00 10.32 C ATOM 909 OG SER A 57 60.799 -79.071 8.402 1.00 13.59 O ATOM 910 H SER A 57 58.834 -79.940 6.779 1.00 0.00 H ATOM 911 HA SER A 57 57.539 -78.652 8.903 1.00 0.00 H ATOM 912 HB2 SER A 57 59.679 -78.676 10.066 1.00 0.00 H ATOM 913 HB3 SER A 57 59.352 -80.246 9.282 1.00 0.00 H ATOM 914 HG SER A 57 61.499 -78.866 9.026 1.00 0.00 H ATOM 915 N ASP A 58 59.331 -76.680 7.061 1.00 9.11 N ATOM 916 CA ASP A 58 59.644 -75.273 6.825 1.00 7.91 C ATOM 917 C ASP A 58 58.368 -74.435 6.768 1.00 9.12 C ATOM 918 O ASP A 58 58.387 -73.246 7.084 1.00 8.61 O ATOM 919 CB ASP A 58 60.416 -75.118 5.511 1.00 8.41 C ATOM 920 CG ASP A 58 61.820 -75.695 5.654 1.00 11.50 C ATOM 921 OD1 ASP A 58 62.272 -75.833 6.779 1.00 10.05 O ATOM 922 OD2 ASP A 58 62.423 -75.993 4.636 1.00 11.70 O ATOM 923 H ASP A 58 59.586 -77.357 6.393 1.00 0.00 H ATOM 924 HA ASP A 58 60.261 -74.913 7.634 1.00 0.00 H ATOM 925 HB2 ASP A 58 59.894 -75.630 4.718 1.00 0.00 H ATOM 926 HB3 ASP A 58 60.489 -74.072 5.254 1.00 0.00 H ATOM 927 N TYR A 59 57.256 -75.057 6.360 1.00 7.97 N ATOM 928 CA TYR A 59 55.974 -74.345 6.264 1.00 8.45 C ATOM 929 C TYR A 59 55.085 -74.620 7.476 1.00 10.98 C ATOM 930 O TYR A 59 53.887 -74.343 7.444 1.00 12.95 O ATOM 931 CB TYR A 59 55.212 -74.755 5.004 1.00 7.94 C ATOM 932 CG TYR A 59 55.925 -74.225 3.792 1.00 6.91 C ATOM 933 CD1 TYR A 59 55.617 -72.953 3.291 1.00 6.98 C ATOM 934 CD2 TYR A 59 56.895 -75.007 3.168 1.00 4.59 C ATOM 935 CE1 TYR A 59 56.286 -72.467 2.162 1.00 6.52 C ATOM 936 CE2 TYR A 59 57.563 -74.524 2.043 1.00 5.39 C ATOM 937 CZ TYR A 59 57.261 -73.254 1.537 1.00 6.76 C ATOM 938 OH TYR A 59 57.922 -72.778 0.424 1.00 7.63 O ATOM 939 H TYR A 59 57.296 -76.009 6.127 1.00 0.00 H ATOM 940 HA TYR A 59 56.161 -73.282 6.241 1.00 0.00 H ATOM 941 HB2 TYR A 59 55.163 -75.833 4.942 1.00 0.00 H ATOM 942 HB3 TYR A 59 54.212 -74.349 5.042 1.00 0.00 H ATOM 943 HD1 TYR A 59 54.864 -72.349 3.775 1.00 0.00 H ATOM 944 HD2 TYR A 59 57.131 -75.987 3.556 1.00 0.00 H ATOM 945 HE1 TYR A 59 56.051 -71.487 1.773 1.00 0.00 H ATOM 946 HE2 TYR A 59 58.304 -75.132 1.565 1.00 0.00 H ATOM 947 HH TYR A 59 58.795 -72.488 0.699 1.00 0.00 H ATOM 948 N ASN A 60 55.676 -75.162 8.544 1.00 12.38 N ATOM 949 CA ASN A 60 54.954 -75.471 9.775 1.00 13.94 C ATOM 950 C ASN A 60 53.678 -76.263 9.502 1.00 14.16 C ATOM 951 O ASN A 60 52.658 -76.060 10.160 1.00 14.26 O ATOM 952 CB ASN A 60 54.633 -74.190 10.555 1.00 19.23 C ATOM 953 CG ASN A 60 53.562 -73.377 9.834 1.00 22.65 C ATOM 954 OD1 ASN A 60 52.391 -73.755 9.825 1.00 25.45 O ATOM 955 ND2 ASN A 60 53.898 -72.277 9.219 1.00 24.09 N ATOM 956 H ASN A 60 56.630 -75.359 8.506 1.00 0.00 H ATOM 957 HA ASN A 60 55.601 -76.083 10.387 1.00 0.00 H ATOM 958 HB2 ASN A 60 54.278 -74.452 11.541 1.00 0.00 H ATOM 959 HB3 ASN A 60 55.529 -73.595 10.646 1.00 0.00 H ATOM 960 HD21 ASN A 60 54.831 -71.979 9.222 1.00 0.00 H ATOM 961 HD22 ASN A 60 53.217 -71.748 8.753 1.00 0.00 H ATOM 962 N ILE A 61 53.750 -77.190 8.551 1.00 11.08 N ATOM 963 CA ILE A 61 52.597 -78.028 8.230 1.00 11.78 C ATOM 964 C ILE A 61 52.538 -79.163 9.252 1.00 13.74 C ATOM 965 O ILE A 61 53.523 -79.872 9.456 1.00 14.60 O ATOM 966 CB ILE A 61 52.727 -78.535 6.786 1.00 11.80 C ATOM 967 CG1 ILE A 61 52.624 -77.333 5.844 1.00 11.56 C ATOM 968 CG2 ILE A 61 51.604 -79.521 6.465 1.00 13.29 C ATOM 969 CD1 ILE A 61 52.964 -77.744 4.409 1.00 11.42 C ATOM 970 H ILE A 61 54.599 -77.334 8.082 1.00 0.00 H ATOM 971 HA ILE A 61 51.696 -77.437 8.326 1.00 0.00 H ATOM 972 HB ILE A 61 53.685 -79.017 6.661 1.00 0.00 H ATOM 973 HG12 ILE A 61 51.618 -76.942 5.873 1.00 0.00 H ATOM 974 HG13 ILE A 61 53.312 -76.566 6.167 1.00 0.00 H ATOM 975 HG21 ILE A 61 50.657 -79.019 6.563 1.00 0.00 H ATOM 976 HG22 ILE A 61 51.643 -80.358 7.146 1.00 0.00 H ATOM 977 HG23 ILE A 61 51.717 -79.878 5.451 1.00 0.00 H ATOM 978 HD11 ILE A 61 52.641 -76.971 3.727 1.00 0.00 H ATOM 979 HD12 ILE A 61 52.462 -78.668 4.168 1.00 0.00 H ATOM 980 HD13 ILE A 61 54.032 -77.880 4.317 1.00 0.00 H ATOM 981 N GLN A 62 51.392 -79.298 9.938 1.00 13.97 N ATOM 982 CA GLN A 62 51.221 -80.308 10.992 1.00 15.52 C ATOM 983 C GLN A 62 50.316 -81.460 10.546 1.00 13.94 C ATOM 984 O GLN A 62 49.679 -81.404 9.494 1.00 12.15 O ATOM 985 CB GLN A 62 50.618 -79.624 12.220 1.00 19.53 C ATOM 986 CG GLN A 62 51.658 -78.693 12.848 1.00 26.38 C ATOM 987 CD GLN A 62 51.035 -77.920 14.006 1.00 30.61 C ATOM 988 OE1 GLN A 62 50.737 -78.498 15.051 1.00 33.23 O ATOM 989 NE2 GLN A 62 50.816 -76.639 13.880 1.00 32.71 N ATOM 990 H GLN A 62 50.656 -78.679 9.753 1.00 0.00 H ATOM 991 HA GLN A 62 52.192 -80.710 11.240 1.00 0.00 H ATOM 992 HB2 GLN A 62 49.752 -79.050 11.923 1.00 0.00 H ATOM 993 HB3 GLN A 62 50.325 -80.372 12.941 1.00 0.00 H ATOM 994 HG2 GLN A 62 52.489 -79.279 13.213 1.00 0.00 H ATOM 995 HG3 GLN A 62 52.011 -77.996 12.103 1.00 0.00 H ATOM 996 HE21 GLN A 62 51.051 -76.181 13.046 1.00 0.00 H ATOM 997 HE22 GLN A 62 50.418 -76.134 14.620 1.00 0.00 H ATOM 998 N LYS A 63 50.303 -82.518 11.359 1.00 11.73 N ATOM 999 CA LYS A 63 49.501 -83.692 11.016 1.00 11.97 C ATOM 1000 C LYS A 63 48.054 -83.318 10.697 1.00 10.41 C ATOM 1001 O LYS A 63 47.467 -82.433 11.320 1.00 9.59 O ATOM 1002 CB LYS A 63 49.499 -84.751 12.123 1.00 13.73 C ATOM 1003 CG LYS A 63 48.928 -84.147 13.411 1.00 16.98 C ATOM 1004 CD LYS A 63 49.145 -85.111 14.595 1.00 20.19 C ATOM 1005 CE LYS A 63 50.536 -84.901 15.208 1.00 23.42 C ATOM 1006 NZ LYS A 63 50.711 -85.822 16.367 1.00 25.97 N ATOM 1007 H LYS A 63 50.864 -82.517 12.160 1.00 0.00 H ATOM 1008 HA LYS A 63 49.940 -84.151 10.141 1.00 0.00 H ATOM 1009 HB2 LYS A 63 48.887 -85.587 11.815 1.00 0.00 H ATOM 1010 HB3 LYS A 63 50.507 -85.090 12.304 1.00 0.00 H ATOM 1011 HG2 LYS A 63 49.421 -83.206 13.614 1.00 0.00 H ATOM 1012 HG3 LYS A 63 47.870 -83.973 13.282 1.00 0.00 H ATOM 1013 HD2 LYS A 63 48.392 -84.922 15.347 1.00 0.00 H ATOM 1014 HD3 LYS A 63 49.056 -86.133 14.253 1.00 0.00 H ATOM 1015 HE2 LYS A 63 51.295 -85.108 14.470 1.00 0.00 H ATOM 1016 HE3 LYS A 63 50.630 -83.879 15.544 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 49.781 -86.064 16.763 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 51.289 -85.355 17.097 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 51.187 -86.691 16.051 1.00 0.00 H ATOM 1020 N GLU A 64 47.505 -84.002 9.696 1.00 10.04 N ATOM 1021 CA GLU A 64 46.137 -83.774 9.226 1.00 10.94 C ATOM 1022 C GLU A 64 45.961 -82.409 8.575 1.00 9.74 C ATOM 1023 O GLU A 64 44.840 -81.915 8.460 1.00 9.42 O ATOM 1024 CB GLU A 64 45.063 -83.942 10.301 1.00 18.31 C ATOM 1025 CG GLU A 64 45.044 -85.397 10.776 1.00 24.16 C ATOM 1026 CD GLU A 64 43.822 -85.635 11.658 1.00 29.00 C ATOM 1027 OE1 GLU A 64 43.172 -84.666 12.010 1.00 31.72 O ATOM 1028 OE2 GLU A 64 43.555 -86.785 11.967 1.00 32.61 O ATOM 1029 H GLU A 64 48.047 -84.680 9.240 1.00 0.00 H ATOM 1030 HA GLU A 64 45.929 -84.467 8.426 1.00 0.00 H ATOM 1031 HB2 GLU A 64 45.282 -83.285 11.129 1.00 0.00 H ATOM 1032 HB3 GLU A 64 44.093 -83.688 9.898 1.00 0.00 H ATOM 1033 HG2 GLU A 64 44.998 -86.041 9.912 1.00 0.00 H ATOM 1034 HG3 GLU A 64 45.934 -85.607 11.352 1.00 0.00 H ATOM 1035 N SER A 65 47.044 -81.835 8.083 1.00 6.85 N ATOM 1036 CA SER A 65 46.970 -80.572 7.366 1.00 6.90 C ATOM 1037 C SER A 65 46.444 -80.854 5.967 1.00 4.72 C ATOM 1038 O SER A 65 46.676 -81.930 5.416 1.00 3.91 O ATOM 1039 CB SER A 65 48.350 -79.931 7.292 1.00 7.28 C ATOM 1040 OG SER A 65 48.714 -79.436 8.573 1.00 10.56 O ATOM 1041 H SER A 65 47.905 -82.292 8.182 1.00 0.00 H ATOM 1042 HA SER A 65 46.287 -79.896 7.860 1.00 0.00 H ATOM 1043 HB2 SER A 65 49.070 -80.673 6.985 1.00 0.00 H ATOM 1044 HB3 SER A 65 48.332 -79.131 6.565 1.00 0.00 H ATOM 1045 HG SER A 65 48.336 -78.559 8.671 1.00 0.00 H ATOM 1046 N THR A 66 45.738 -79.880 5.386 1.00 4.48 N ATOM 1047 CA THR A 66 45.186 -80.026 4.040 1.00 3.80 C ATOM 1048 C THR A 66 45.929 -79.104 3.073 1.00 4.60 C ATOM 1049 O THR A 66 46.009 -77.893 3.280 1.00 5.33 O ATOM 1050 CB THR A 66 43.697 -79.671 4.029 1.00 2.85 C ATOM 1051 OG1 THR A 66 42.997 -80.537 4.912 1.00 2.15 O ATOM 1052 CG2 THR A 66 43.144 -79.827 2.612 1.00 3.40 C ATOM 1053 H THR A 66 45.589 -79.041 5.867 1.00 0.00 H ATOM 1054 HA THR A 66 45.306 -81.051 3.699 1.00 0.00 H ATOM 1055 HB THR A 66 43.570 -78.648 4.348 1.00 0.00 H ATOM 1056 HG1 THR A 66 43.638 -80.945 5.498 1.00 0.00 H ATOM 1057 HG21 THR A 66 42.064 -79.839 2.646 1.00 0.00 H ATOM 1058 HG22 THR A 66 43.500 -80.754 2.186 1.00 0.00 H ATOM 1059 HG23 THR A 66 43.476 -79.000 2.002 1.00 0.00 H ATOM 1060 N LEU A 67 46.433 -79.699 1.997 1.00 4.17 N ATOM 1061 CA LEU A 67 47.138 -78.970 0.946 1.00 3.85 C ATOM 1062 C LEU A 67 46.194 -78.851 -0.245 1.00 3.80 C ATOM 1063 O LEU A 67 45.272 -79.648 -0.406 1.00 5.54 O ATOM 1064 CB LEU A 67 48.410 -79.750 0.541 1.00 7.18 C ATOM 1065 CG LEU A 67 49.629 -79.220 1.295 1.00 9.67 C ATOM 1066 CD1 LEU A 67 49.457 -79.432 2.801 1.00 8.12 C ATOM 1067 CD2 LEU A 67 50.883 -79.951 0.814 1.00 11.66 C ATOM 1068 H LEU A 67 46.299 -80.661 1.880 1.00 0.00 H ATOM 1069 HA LEU A 67 47.394 -77.979 1.294 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.275 -80.793 0.782 1.00 0.00 H ATOM 1071 HB3 LEU A 67 48.583 -79.650 -0.522 1.00 0.00 H ATOM 1072 HG LEU A 67 49.732 -78.177 1.086 1.00 0.00 H ATOM 1073 HD11 LEU A 67 49.410 -80.490 3.013 1.00 0.00 H ATOM 1074 HD12 LEU A 67 48.545 -78.958 3.132 1.00 0.00 H ATOM 1075 HD13 LEU A 67 50.296 -78.997 3.323 1.00 0.00 H ATOM 1076 HD21 LEU A 67 50.825 -80.989 1.094 1.00 0.00 H ATOM 1077 HD22 LEU A 67 51.756 -79.504 1.268 1.00 0.00 H ATOM 1078 HD23 LEU A 67 50.956 -79.871 -0.260 1.00 0.00 H ATOM 1079 N HIS A 68 46.439 -77.845 -1.087 1.00 2.94 N ATOM 1080 CA HIS A 68 45.626 -77.622 -2.280 1.00 4.17 C ATOM 1081 C HIS A 68 46.498 -77.825 -3.512 1.00 5.32 C ATOM 1082 O HIS A 68 47.604 -77.288 -3.596 1.00 7.70 O ATOM 1083 CB HIS A 68 45.067 -76.197 -2.277 1.00 5.57 C ATOM 1084 CG HIS A 68 44.043 -76.056 -1.185 1.00 9.95 C ATOM 1085 ND1 HIS A 68 44.384 -75.657 0.098 1.00 13.74 N ATOM 1086 CD2 HIS A 68 42.685 -76.250 -1.169 1.00 12.79 C ATOM 1087 CE1 HIS A 68 43.254 -75.625 0.826 1.00 14.75 C ATOM 1088 NE2 HIS A 68 42.188 -75.978 0.102 1.00 16.30 N ATOM 1089 H HIS A 68 47.188 -77.242 -0.911 1.00 0.00 H ATOM 1090 HA HIS A 68 44.810 -78.331 -2.302 1.00 0.00 H ATOM 1091 HB2 HIS A 68 45.872 -75.497 -2.104 1.00 0.00 H ATOM 1092 HB3 HIS A 68 44.612 -75.986 -3.232 1.00 0.00 H ATOM 1093 HD1 HIS A 68 45.285 -75.439 0.416 1.00 0.00 H ATOM 1094 HD2 HIS A 68 42.091 -76.562 -2.016 1.00 0.00 H ATOM 1095 HE1 HIS A 68 43.215 -75.347 1.869 1.00 0.00 H ATOM 1096 N LEU A 69 45.996 -78.602 -4.471 1.00 5.29 N ATOM 1097 CA LEU A 69 46.731 -78.877 -5.706 1.00 3.97 C ATOM 1098 C LEU A 69 46.100 -78.098 -6.853 1.00 5.07 C ATOM 1099 O LEU A 69 44.884 -78.135 -7.044 1.00 4.34 O ATOM 1100 CB LEU A 69 46.679 -80.385 -6.022 1.00 6.08 C ATOM 1101 CG LEU A 69 47.253 -80.711 -7.409 1.00 7.37 C ATOM 1102 CD1 LEU A 69 48.714 -80.280 -7.510 1.00 6.87 C ATOM 1103 CD2 LEU A 69 47.165 -82.221 -7.639 1.00 9.96 C ATOM 1104 H LEU A 69 45.113 -79.001 -4.346 1.00 0.00 H ATOM 1105 HA LEU A 69 47.760 -78.566 -5.598 1.00 0.00 H ATOM 1106 HB2 LEU A 69 47.233 -80.917 -5.265 1.00 0.00 H ATOM 1107 HB3 LEU A 69 45.651 -80.717 -5.985 1.00 0.00 H ATOM 1108 HG LEU A 69 46.677 -80.208 -8.165 1.00 0.00 H ATOM 1109 HD11 LEU A 69 49.256 -80.644 -6.653 1.00 0.00 H ATOM 1110 HD12 LEU A 69 48.777 -79.204 -7.552 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.141 -80.697 -8.406 1.00 0.00 H ATOM 1112 HD21 LEU A 69 46.146 -82.549 -7.493 1.00 0.00 H ATOM 1113 HD22 LEU A 69 47.811 -82.730 -6.938 1.00 0.00 H ATOM 1114 HD23 LEU A 69 47.476 -82.451 -8.647 1.00 0.00 H ATOM 1115 N VAL A 70 46.940 -77.402 -7.633 1.00 4.29 N ATOM 1116 CA VAL A 70 46.511 -76.617 -8.786 1.00 6.26 C ATOM 1117 C VAL A 70 47.225 -77.171 -10.014 1.00 9.22 C ATOM 1118 O VAL A 70 48.388 -77.564 -9.955 1.00 9.36 O ATOM 1119 CB VAL A 70 46.859 -75.143 -8.542 1.00 8.69 C ATOM 1120 CG1 VAL A 70 47.051 -74.378 -9.859 1.00 9.76 C ATOM 1121 CG2 VAL A 70 45.751 -74.472 -7.742 1.00 8.54 C ATOM 1122 H VAL A 70 47.891 -77.423 -7.436 1.00 0.00 H ATOM 1123 HA VAL A 70 45.452 -76.733 -8.924 1.00 0.00 H ATOM 1124 HB VAL A 70 47.748 -75.112 -7.956 1.00 0.00 H ATOM 1125 HG11 VAL A 70 47.962 -74.703 -10.338 1.00 0.00 H ATOM 1126 HG12 VAL A 70 47.110 -73.320 -9.655 1.00 0.00 H ATOM 1127 HG13 VAL A 70 46.213 -74.571 -10.512 1.00 0.00 H ATOM 1128 HG21 VAL A 70 45.571 -75.039 -6.843 1.00 0.00 H ATOM 1129 HG22 VAL A 70 44.852 -74.431 -8.335 1.00 0.00 H ATOM 1130 HG23 VAL A 70 46.064 -73.473 -7.482 1.00 0.00 H ATOM 1131 N LEU A 71 46.495 -77.213 -11.116 1.00 12.71 N ATOM 1132 CA LEU A 71 47.020 -77.738 -12.380 1.00 16.06 C ATOM 1133 C LEU A 71 47.367 -76.602 -13.338 1.00 18.09 C ATOM 1134 O LEU A 71 46.611 -75.640 -13.478 1.00 19.26 O ATOM 1135 CB LEU A 71 45.973 -78.644 -13.036 1.00 17.10 C ATOM 1136 CG LEU A 71 45.562 -79.762 -12.068 1.00 19.37 C ATOM 1137 CD1 LEU A 71 44.515 -80.653 -12.745 1.00 17.51 C ATOM 1138 CD2 LEU A 71 46.788 -80.608 -11.682 1.00 19.57 C ATOM 1139 H LEU A 71 45.575 -76.890 -11.076 1.00 0.00 H ATOM 1140 HA LEU A 71 47.913 -78.315 -12.192 1.00 0.00 H ATOM 1141 HB2 LEU A 71 45.105 -78.057 -13.296 1.00 0.00 H ATOM 1142 HB3 LEU A 71 46.389 -79.083 -13.931 1.00 0.00 H ATOM 1143 HG LEU A 71 45.133 -79.322 -11.179 1.00 0.00 H ATOM 1144 HD11 LEU A 71 44.931 -81.074 -13.649 1.00 0.00 H ATOM 1145 HD12 LEU A 71 43.645 -80.063 -12.990 1.00 0.00 H ATOM 1146 HD13 LEU A 71 44.233 -81.449 -12.073 1.00 0.00 H ATOM 1147 HD21 LEU A 71 47.443 -80.713 -12.535 1.00 0.00 H ATOM 1148 HD22 LEU A 71 46.467 -81.587 -11.354 1.00 0.00 H ATOM 1149 HD23 LEU A 71 47.321 -80.122 -10.878 1.00 0.00 H ATOM 1150 N ARG A 72 48.517 -76.728 -14.001 1.00 21.47 N ATOM 1151 CA ARG A 72 48.977 -75.719 -14.960 1.00 25.83 C ATOM 1152 C ARG A 72 49.139 -76.342 -16.342 1.00 27.74 C ATOM 1153 O ARG A 72 49.706 -77.425 -16.481 1.00 30.65 O ATOM 1154 CB ARG A 72 50.326 -75.153 -14.504 1.00 28.49 C ATOM 1155 CG ARG A 72 50.830 -74.124 -15.523 1.00 31.79 C ATOM 1156 CD ARG A 72 52.097 -73.456 -14.988 1.00 34.05 C ATOM 1157 NE ARG A 72 52.718 -72.643 -16.029 1.00 35.08 N ATOM 1158 CZ ARG A 72 53.690 -71.784 -15.742 1.00 34.67 C ATOM 1159 NH1 ARG A 72 54.655 -72.135 -14.936 1.00 35.02 N ATOM 1160 NH2 ARG A 72 53.681 -70.589 -16.267 1.00 34.97 N ATOM 1161 H ARG A 72 49.070 -77.523 -13.846 1.00 0.00 H ATOM 1162 HA ARG A 72 48.260 -74.911 -15.016 1.00 0.00 H ATOM 1163 HB2 ARG A 72 50.208 -74.678 -13.541 1.00 0.00 H ATOM 1164 HB3 ARG A 72 51.043 -75.956 -14.424 1.00 0.00 H ATOM 1165 HG2 ARG A 72 51.055 -74.617 -16.457 1.00 0.00 H ATOM 1166 HG3 ARG A 72 50.071 -73.374 -15.684 1.00 0.00 H ATOM 1167 HD2 ARG A 72 51.843 -72.826 -14.150 1.00 0.00 H ATOM 1168 HD3 ARG A 72 52.791 -74.218 -14.664 1.00 0.00 H ATOM 1169 HE ARG A 72 52.413 -72.732 -16.956 1.00 0.00 H ATOM 1170 HH11 ARG A 72 54.662 -73.050 -14.534 1.00 0.00 H ATOM 1171 HH12 ARG A 72 55.386 -71.488 -14.720 1.00 0.00 H ATOM 1172 HH21 ARG A 72 52.942 -70.321 -16.886 1.00 0.00 H ATOM 1173 HH22 ARG A 72 54.412 -69.942 -16.052 1.00 0.00 H ATOM 1174 N LEU A 73 48.647 -75.642 -17.365 0.45 28.93 N ATOM 1175 CA LEU A 73 48.750 -76.122 -18.747 0.45 30.76 C ATOM 1176 C LEU A 73 49.532 -75.122 -19.592 0.45 32.18 C ATOM 1177 O LEU A 73 49.367 -73.911 -19.448 0.45 32.31 O ATOM 1178 CB LEU A 73 47.351 -76.311 -19.342 0.45 30.53 C ATOM 1179 CG LEU A 73 46.563 -77.337 -18.517 0.45 30.16 C ATOM 1180 CD1 LEU A 73 45.132 -77.423 -19.057 0.45 29.57 C ATOM 1181 CD2 LEU A 73 47.232 -78.722 -18.607 0.45 29.11 C ATOM 1182 H LEU A 73 48.214 -74.781 -17.190 1.00 0.00 H ATOM 1183 HA LEU A 73 49.270 -77.069 -18.768 1.00 0.00 H ATOM 1184 HB2 LEU A 73 46.828 -75.366 -19.334 1.00 0.00 H ATOM 1185 HB3 LEU A 73 47.439 -76.662 -20.359 1.00 0.00 H ATOM 1186 HG LEU A 73 46.535 -77.017 -17.484 1.00 0.00 H ATOM 1187 HD11 LEU A 73 44.577 -76.549 -18.747 1.00 0.00 H ATOM 1188 HD12 LEU A 73 44.653 -78.310 -18.668 1.00 0.00 H ATOM 1189 HD13 LEU A 73 45.155 -77.470 -20.136 1.00 0.00 H ATOM 1190 HD21 LEU A 73 47.649 -78.865 -19.594 1.00 0.00 H ATOM 1191 HD22 LEU A 73 46.501 -79.495 -18.413 1.00 0.00 H ATOM 1192 HD23 LEU A 73 48.020 -78.790 -17.871 1.00 0.00 H ATOM 1193 N ARG A 74 50.384 -75.640 -20.477 0.45 33.82 N ATOM 1194 CA ARG A 74 51.196 -74.791 -21.353 0.45 35.33 C ATOM 1195 C ARG A 74 51.033 -75.227 -22.806 0.45 36.22 C ATOM 1196 O ARG A 74 51.170 -76.407 -23.130 0.45 36.70 O ATOM 1197 CB ARG A 74 52.669 -74.894 -20.940 0.45 36.91 C ATOM 1198 CG ARG A 74 53.534 -74.013 -21.846 0.45 38.62 C ATOM 1199 CD ARG A 74 54.985 -74.060 -21.363 0.45 39.75 C ATOM 1200 NE ARG A 74 55.119 -73.330 -20.099 0.45 41.13 N ATOM 1201 CZ ARG A 74 55.732 -73.862 -19.041 0.45 41.91 C ATOM 1202 NH1 ARG A 74 56.798 -74.597 -19.206 0.45 41.93 N ATOM 1203 NH2 ARG A 74 55.264 -73.649 -17.841 0.45 42.75 N ATOM 1204 H ARG A 74 50.468 -76.613 -20.544 1.00 0.00 H ATOM 1205 HA ARG A 74 50.880 -73.760 -21.261 1.00 0.00 H ATOM 1206 HB2 ARG A 74 52.776 -74.568 -19.915 1.00 0.00 H ATOM 1207 HB3 ARG A 74 52.994 -75.920 -21.024 1.00 0.00 H ATOM 1208 HG2 ARG A 74 53.482 -74.376 -22.862 1.00 0.00 H ATOM 1209 HG3 ARG A 74 53.177 -72.995 -21.807 1.00 0.00 H ATOM 1210 HD2 ARG A 74 55.279 -75.091 -21.225 1.00 0.00 H ATOM 1211 HD3 ARG A 74 55.622 -73.606 -22.109 1.00 0.00 H ATOM 1212 HE ARG A 74 54.748 -72.425 -20.030 1.00 0.00 H ATOM 1213 HH11 ARG A 74 57.156 -74.760 -20.125 1.00 0.00 H ATOM 1214 HH12 ARG A 74 57.258 -74.996 -18.412 1.00 0.00 H ATOM 1215 HH21 ARG A 74 54.447 -73.086 -17.716 1.00 0.00 H ATOM 1216 HH22 ARG A 74 55.724 -74.046 -17.047 1.00 0.00 H ATOM 1217 N GLY A 75 50.740 -74.264 -23.677 0.25 36.31 N ATOM 1218 CA GLY A 75 50.556 -74.545 -25.101 0.25 36.07 C ATOM 1219 C GLY A 75 51.853 -74.325 -25.871 0.25 36.16 C ATOM 1220 O GLY A 75 52.883 -73.988 -25.288 0.25 36.26 O ATOM 1221 H GLY A 75 50.644 -73.343 -23.356 1.00 0.00 H ATOM 1222 HA2 GLY A 75 50.235 -75.570 -25.230 1.00 0.00 H ATOM 1223 HA3 GLY A 75 49.799 -73.886 -25.497 1.00 0.00 H ATOM 1224 N GLY A 76 51.795 -74.515 -27.185 0.25 36.05 N ATOM 1225 CA GLY A 76 52.971 -74.330 -28.025 0.25 36.19 C ATOM 1226 C GLY A 76 53.506 -72.907 -27.905 0.25 36.20 C ATOM 1227 O GLY A 76 54.525 -72.625 -28.512 1.00 0.00 O ATOM 1228 OXT GLY A 76 52.887 -72.121 -27.207 1.00 0.00 O ATOM 1229 H GLY A 76 50.946 -74.781 -27.596 1.00 0.00 H ATOM 1230 HA2 GLY A 76 53.739 -75.027 -27.720 1.00 0.00 H ATOM 1231 HA3 GLY A 76 52.706 -74.521 -29.054 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MODEL 6 ATOM 1 N MET A 1 54.021 -89.121 8.946 1.00 9.67 N ATOM 2 CA MET A 1 52.663 -88.554 9.180 1.00 10.38 C ATOM 3 C MET A 1 51.876 -88.563 7.876 1.00 9.62 C ATOM 4 O MET A 1 52.453 -88.508 6.789 1.00 9.62 O ATOM 5 CB MET A 1 52.793 -87.120 9.700 1.00 13.77 C ATOM 6 CG MET A 1 53.582 -86.271 8.702 1.00 16.29 C ATOM 7 SD MET A 1 53.916 -84.648 9.438 1.00 17.17 S ATOM 8 CE MET A 1 53.710 -83.651 7.941 1.00 16.11 C ATOM 9 H1 MET A 1 54.709 -88.639 9.558 1.00 0.00 H ATOM 10 H2 MET A 1 54.286 -88.985 7.948 1.00 0.00 H ATOM 11 H3 MET A 1 54.016 -90.137 9.167 1.00 0.00 H ATOM 12 HA MET A 1 52.148 -89.156 9.914 1.00 0.00 H ATOM 13 HB2 MET A 1 51.808 -86.696 9.830 1.00 0.00 H ATOM 14 HB3 MET A 1 53.308 -87.126 10.647 1.00 0.00 H ATOM 15 HG2 MET A 1 54.517 -86.762 8.475 1.00 0.00 H ATOM 16 HG3 MET A 1 53.010 -86.148 7.795 1.00 0.00 H ATOM 17 HE1 MET A 1 54.477 -83.913 7.226 1.00 0.00 H ATOM 18 HE2 MET A 1 53.796 -82.605 8.190 1.00 0.00 H ATOM 19 HE3 MET A 1 52.734 -83.838 7.515 1.00 0.00 H ATOM 20 N GLN A 2 50.553 -88.637 7.992 1.00 9.27 N ATOM 21 CA GLN A 2 49.678 -88.658 6.819 1.00 9.07 C ATOM 22 C GLN A 2 49.126 -87.265 6.549 1.00 8.72 C ATOM 23 O GLN A 2 48.753 -86.533 7.469 1.00 8.22 O ATOM 24 CB GLN A 2 48.511 -89.618 7.062 1.00 14.46 C ATOM 25 CG GLN A 2 49.023 -91.059 7.067 1.00 17.01 C ATOM 26 CD GLN A 2 47.870 -92.019 7.340 1.00 20.10 C ATOM 27 OE1 GLN A 2 47.055 -91.774 8.230 1.00 21.89 O ATOM 28 NE2 GLN A 2 47.751 -93.103 6.623 1.00 19.49 N ATOM 29 H GLN A 2 50.161 -88.690 8.888 1.00 0.00 H ATOM 30 HA GLN A 2 50.239 -89.004 5.963 1.00 0.00 H ATOM 31 HB2 GLN A 2 48.054 -89.394 8.015 1.00 0.00 H ATOM 32 HB3 GLN A 2 47.779 -89.501 6.276 1.00 0.00 H ATOM 33 HG2 GLN A 2 49.459 -91.288 6.105 1.00 0.00 H ATOM 34 HG3 GLN A 2 49.771 -91.171 7.837 1.00 0.00 H ATOM 35 HE21 GLN A 2 48.399 -93.294 5.913 1.00 0.00 H ATOM 36 HE22 GLN A 2 47.013 -93.725 6.793 1.00 0.00 H ATOM 37 N ILE A 3 49.049 -86.925 5.258 1.00 5.87 N ATOM 38 CA ILE A 3 48.511 -85.640 4.820 1.00 5.07 C ATOM 39 C ILE A 3 47.469 -85.880 3.729 1.00 4.01 C ATOM 40 O ILE A 3 47.370 -86.983 3.184 1.00 4.61 O ATOM 41 CB ILE A 3 49.626 -84.706 4.328 1.00 6.55 C ATOM 42 CG1 ILE A 3 50.304 -85.251 3.062 1.00 4.72 C ATOM 43 CG2 ILE A 3 50.679 -84.553 5.430 1.00 5.58 C ATOM 44 CD1 ILE A 3 51.135 -84.132 2.430 1.00 10.83 C ATOM 45 H ILE A 3 49.336 -87.565 4.577 1.00 0.00 H ATOM 46 HA ILE A 3 48.011 -85.157 5.649 1.00 0.00 H ATOM 47 HB ILE A 3 49.196 -83.735 4.120 1.00 0.00 H ATOM 48 HG12 ILE A 3 50.949 -86.077 3.324 1.00 0.00 H ATOM 49 HG13 ILE A 3 49.563 -85.583 2.353 1.00 0.00 H ATOM 50 HG21 ILE A 3 51.504 -83.963 5.061 1.00 0.00 H ATOM 51 HG22 ILE A 3 51.037 -85.529 5.724 1.00 0.00 H ATOM 52 HG23 ILE A 3 50.237 -84.061 6.284 1.00 0.00 H ATOM 53 HD11 ILE A 3 51.568 -84.481 1.505 1.00 0.00 H ATOM 54 HD12 ILE A 3 51.921 -83.840 3.110 1.00 0.00 H ATOM 55 HD13 ILE A 3 50.499 -83.280 2.232 1.00 0.00 H ATOM 56 N PHE A 4 46.697 -84.837 3.410 1.00 4.55 N ATOM 57 CA PHE A 4 45.661 -84.942 2.375 1.00 4.68 C ATOM 58 C PHE A 4 45.838 -83.873 1.303 1.00 5.30 C ATOM 59 O PHE A 4 46.093 -82.720 1.611 1.00 5.58 O ATOM 60 CB PHE A 4 44.286 -84.773 3.020 1.00 4.83 C ATOM 61 CG PHE A 4 44.054 -85.882 4.019 1.00 7.97 C ATOM 62 CD1 PHE A 4 43.627 -87.140 3.577 1.00 6.69 C ATOM 63 CD2 PHE A 4 44.262 -85.653 5.384 1.00 8.34 C ATOM 64 CE1 PHE A 4 43.409 -88.170 4.500 1.00 9.10 C ATOM 65 CE2 PHE A 4 44.044 -86.684 6.307 1.00 10.61 C ATOM 66 CZ PHE A 4 43.618 -87.942 5.864 1.00 8.90 C ATOM 67 H PHE A 4 46.840 -83.976 3.844 1.00 0.00 H ATOM 68 HA PHE A 4 45.710 -85.916 1.910 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.241 -83.820 3.524 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.524 -84.804 2.262 1.00 0.00 H ATOM 71 HD1 PHE A 4 43.467 -87.317 2.524 1.00 0.00 H ATOM 72 HD2 PHE A 4 44.591 -84.683 5.726 1.00 0.00 H ATOM 73 HE1 PHE A 4 43.079 -89.140 4.159 1.00 0.00 H ATOM 74 HE2 PHE A 4 44.205 -86.509 7.360 1.00 0.00 H ATOM 75 HZ PHE A 4 43.449 -88.736 6.576 1.00 0.00 H ATOM 76 N VAL A 5 45.655 -84.261 0.037 1.00 4.44 N ATOM 77 CA VAL A 5 45.745 -83.308 -1.078 1.00 3.87 C ATOM 78 C VAL A 5 44.410 -83.296 -1.815 1.00 4.93 C ATOM 79 O VAL A 5 43.936 -84.337 -2.265 1.00 6.84 O ATOM 80 CB VAL A 5 46.864 -83.690 -2.053 1.00 2.99 C ATOM 81 CG1 VAL A 5 46.961 -82.617 -3.148 1.00 5.28 C ATOM 82 CG2 VAL A 5 48.201 -83.753 -1.302 1.00 9.13 C ATOM 83 H VAL A 5 45.420 -85.192 -0.152 1.00 0.00 H ATOM 84 HA VAL A 5 45.944 -82.315 -0.694 1.00 0.00 H ATOM 85 HB VAL A 5 46.646 -84.649 -2.500 1.00 0.00 H ATOM 86 HG11 VAL A 5 47.097 -81.647 -2.692 1.00 0.00 H ATOM 87 HG12 VAL A 5 46.052 -82.613 -3.735 1.00 0.00 H ATOM 88 HG13 VAL A 5 47.801 -82.832 -3.792 1.00 0.00 H ATOM 89 HG21 VAL A 5 48.931 -84.270 -1.907 1.00 0.00 H ATOM 90 HG22 VAL A 5 48.065 -84.282 -0.371 1.00 0.00 H ATOM 91 HG23 VAL A 5 48.550 -82.748 -1.097 1.00 0.00 H ATOM 92 N LYS A 6 43.810 -82.113 -1.954 1.00 6.04 N ATOM 93 CA LYS A 6 42.530 -81.986 -2.660 1.00 6.12 C ATOM 94 C LYS A 6 42.774 -81.479 -4.080 1.00 6.57 C ATOM 95 O LYS A 6 43.609 -80.599 -4.301 1.00 5.76 O ATOM 96 CB LYS A 6 41.593 -81.013 -1.894 1.00 7.45 C ATOM 97 CG LYS A 6 40.448 -81.792 -1.221 1.00 11.12 C ATOM 98 CD LYS A 6 39.799 -80.950 -0.118 1.00 14.54 C ATOM 99 CE LYS A 6 39.526 -79.529 -0.620 1.00 18.84 C ATOM 100 NZ LYS A 6 38.532 -78.868 0.273 1.00 20.55 N ATOM 101 H LYS A 6 44.238 -81.311 -1.590 1.00 0.00 H ATOM 102 HA LYS A 6 42.062 -82.960 -2.729 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.164 -80.498 -1.135 1.00 0.00 H ATOM 104 HB3 LYS A 6 41.171 -80.284 -2.574 1.00 0.00 H ATOM 105 HG2 LYS A 6 39.704 -82.044 -1.962 1.00 0.00 H ATOM 106 HG3 LYS A 6 40.839 -82.700 -0.786 1.00 0.00 H ATOM 107 HD2 LYS A 6 38.868 -81.414 0.175 1.00 0.00 H ATOM 108 HD3 LYS A 6 40.449 -80.918 0.742 1.00 0.00 H ATOM 109 HE2 LYS A 6 40.445 -78.962 -0.617 1.00 0.00 H ATOM 110 HE3 LYS A 6 39.133 -79.572 -1.626 1.00 0.00 H ATOM 111 HZ1 LYS A 6 37.822 -79.564 0.578 1.00 0.00 H ATOM 112 HZ2 LYS A 6 38.061 -78.096 -0.243 1.00 0.00 H ATOM 113 HZ3 LYS A 6 39.017 -78.483 1.108 1.00 0.00 H ATOM 114 N THR A 7 42.028 -82.035 -5.043 1.00 7.41 N ATOM 115 CA THR A 7 42.159 -81.626 -6.441 1.00 7.48 C ATOM 116 C THR A 7 41.001 -80.719 -6.848 1.00 8.75 C ATOM 117 O THR A 7 39.967 -80.648 -6.184 1.00 8.58 O ATOM 118 CB THR A 7 42.175 -82.844 -7.366 1.00 9.61 C ATOM 119 OG1 THR A 7 40.885 -83.435 -7.407 1.00 11.78 O ATOM 120 CG2 THR A 7 43.199 -83.874 -6.884 1.00 9.17 C ATOM 121 H THR A 7 41.376 -82.721 -4.806 1.00 0.00 H ATOM 122 HA THR A 7 43.094 -81.090 -6.557 1.00 0.00 H ATOM 123 HB THR A 7 42.463 -82.530 -8.359 1.00 0.00 H ATOM 124 HG1 THR A 7 40.885 -84.099 -8.100 1.00 0.00 H ATOM 125 HG21 THR A 7 42.850 -84.330 -5.970 1.00 0.00 H ATOM 126 HG22 THR A 7 44.145 -83.383 -6.704 1.00 0.00 H ATOM 127 HG23 THR A 7 43.327 -84.635 -7.640 1.00 0.00 H ATOM 128 N LEU A 8 41.211 -80.048 -7.951 1.00 9.84 N ATOM 129 CA LEU A 8 40.199 -79.140 -8.486 1.00 14.15 C ATOM 130 C LEU A 8 38.930 -79.895 -8.864 1.00 17.37 C ATOM 131 O LEU A 8 37.881 -79.282 -9.060 1.00 17.01 O ATOM 132 CB LEU A 8 40.726 -78.411 -9.721 1.00 16.63 C ATOM 133 CG LEU A 8 41.937 -77.560 -9.343 1.00 18.88 C ATOM 134 CD1 LEU A 8 42.544 -76.961 -10.616 1.00 19.31 C ATOM 135 CD2 LEU A 8 41.524 -76.429 -8.379 1.00 18.59 C ATOM 136 H LEU A 8 42.085 -80.157 -8.425 1.00 0.00 H ATOM 137 HA LEU A 8 39.951 -78.412 -7.731 1.00 0.00 H ATOM 138 HB2 LEU A 8 41.016 -79.136 -10.468 1.00 0.00 H ATOM 139 HB3 LEU A 8 39.951 -77.775 -10.121 1.00 0.00 H ATOM 140 HG LEU A 8 42.665 -78.193 -8.867 1.00 0.00 H ATOM 141 HD11 LEU A 8 42.999 -77.746 -11.201 1.00 0.00 H ATOM 142 HD12 LEU A 8 43.294 -76.231 -10.348 1.00 0.00 H ATOM 143 HD13 LEU A 8 41.768 -76.484 -11.195 1.00 0.00 H ATOM 144 HD21 LEU A 8 41.555 -76.793 -7.362 1.00 0.00 H ATOM 145 HD22 LEU A 8 40.523 -76.094 -8.610 1.00 0.00 H ATOM 146 HD23 LEU A 8 42.208 -75.597 -8.477 1.00 0.00 H ATOM 147 N THR A 9 39.020 -81.224 -8.980 1.00 18.33 N ATOM 148 CA THR A 9 37.850 -82.025 -9.355 1.00 19.24 C ATOM 149 C THR A 9 37.130 -82.583 -8.130 1.00 19.48 C ATOM 150 O THR A 9 36.143 -83.307 -8.254 1.00 23.14 O ATOM 151 CB THR A 9 38.228 -83.137 -10.335 1.00 18.97 C ATOM 152 OG1 THR A 9 39.058 -84.081 -9.672 1.00 20.24 O ATOM 153 CG2 THR A 9 38.983 -82.543 -11.525 1.00 19.70 C ATOM 154 H THR A 9 39.877 -81.669 -8.817 1.00 0.00 H ATOM 155 HA THR A 9 37.127 -81.371 -9.825 1.00 0.00 H ATOM 156 HB THR A 9 37.333 -83.629 -10.683 1.00 0.00 H ATOM 157 HG1 THR A 9 39.873 -84.162 -10.172 1.00 0.00 H ATOM 158 HG21 THR A 9 38.320 -81.902 -12.088 1.00 0.00 H ATOM 159 HG22 THR A 9 39.339 -83.340 -12.160 1.00 0.00 H ATOM 160 HG23 THR A 9 39.823 -81.966 -11.166 1.00 0.00 H ATOM 161 N GLY A 10 37.601 -82.196 -6.944 1.00 19.43 N ATOM 162 CA GLY A 10 36.963 -82.614 -5.698 1.00 18.74 C ATOM 163 C GLY A 10 37.473 -83.946 -5.159 1.00 17.62 C ATOM 164 O GLY A 10 36.862 -84.544 -4.273 1.00 19.74 O ATOM 165 H GLY A 10 38.368 -81.587 -6.907 1.00 0.00 H ATOM 166 HA2 GLY A 10 37.142 -81.859 -4.948 1.00 0.00 H ATOM 167 HA3 GLY A 10 35.897 -82.691 -5.862 1.00 0.00 H ATOM 168 N LYS A 11 38.601 -84.405 -5.700 1.00 13.56 N ATOM 169 CA LYS A 11 39.169 -85.677 -5.246 1.00 11.91 C ATOM 170 C LYS A 11 40.154 -85.434 -4.105 1.00 10.18 C ATOM 171 O LYS A 11 40.885 -84.446 -4.128 1.00 9.10 O ATOM 172 CB LYS A 11 39.917 -86.377 -6.386 1.00 13.43 C ATOM 173 CG LYS A 11 40.254 -87.813 -5.982 1.00 16.69 C ATOM 174 CD LYS A 11 41.001 -88.503 -7.128 1.00 17.92 C ATOM 175 CE LYS A 11 41.307 -89.951 -6.741 1.00 20.81 C ATOM 176 NZ LYS A 11 40.036 -90.656 -6.407 1.00 21.93 N ATOM 177 H LYS A 11 39.066 -83.888 -6.391 1.00 0.00 H ATOM 178 HA LYS A 11 38.360 -86.319 -4.922 1.00 0.00 H ATOM 179 HB2 LYS A 11 39.304 -86.380 -7.275 1.00 0.00 H ATOM 180 HB3 LYS A 11 40.831 -85.841 -6.593 1.00 0.00 H ATOM 181 HG2 LYS A 11 40.877 -87.802 -5.099 1.00 0.00 H ATOM 182 HG3 LYS A 11 39.343 -88.353 -5.773 1.00 0.00 H ATOM 183 HD2 LYS A 11 40.387 -88.489 -8.017 1.00 0.00 H ATOM 184 HD3 LYS A 11 41.926 -87.981 -7.321 1.00 0.00 H ATOM 185 HE2 LYS A 11 41.788 -90.451 -7.570 1.00 0.00 H ATOM 186 HE3 LYS A 11 41.962 -89.964 -5.884 1.00 0.00 H ATOM 187 HZ1 LYS A 11 39.899 -90.654 -5.377 1.00 0.00 H ATOM 188 HZ2 LYS A 11 40.084 -91.637 -6.750 1.00 0.00 H ATOM 189 HZ3 LYS A 11 39.239 -90.167 -6.861 1.00 0.00 H ATOM 190 N THR A 12 40.201 -86.342 -3.124 1.00 9.63 N ATOM 191 CA THR A 12 41.150 -86.195 -2.008 1.00 9.85 C ATOM 192 C THR A 12 42.120 -87.371 -2.020 1.00 11.66 C ATOM 193 O THR A 12 41.699 -88.528 -2.019 1.00 12.33 O ATOM 194 CB THR A 12 40.405 -86.140 -0.670 1.00 10.85 C ATOM 195 OG1 THR A 12 39.518 -85.030 -0.673 1.00 10.91 O ATOM 196 CG2 THR A 12 41.424 -85.967 0.460 1.00 9.63 C ATOM 197 H THR A 12 39.614 -87.125 -3.159 1.00 0.00 H ATOM 198 HA THR A 12 41.714 -85.279 -2.137 1.00 0.00 H ATOM 199 HB THR A 12 39.850 -87.053 -0.521 1.00 0.00 H ATOM 200 HG1 THR A 12 39.783 -84.442 -1.385 1.00 0.00 H ATOM 201 HG21 THR A 12 42.027 -86.859 0.540 1.00 0.00 H ATOM 202 HG22 THR A 12 40.904 -85.801 1.392 1.00 0.00 H ATOM 203 HG23 THR A 12 42.060 -85.120 0.248 1.00 0.00 H ATOM 204 N ILE A 13 43.422 -87.075 -2.011 1.00 10.42 N ATOM 205 CA ILE A 13 44.443 -88.128 -1.998 1.00 11.84 C ATOM 206 C ILE A 13 45.158 -88.138 -0.651 1.00 10.55 C ATOM 207 O ILE A 13 45.503 -87.086 -0.113 1.00 11.92 O ATOM 208 CB ILE A 13 45.499 -87.913 -3.094 1.00 14.86 C ATOM 209 CG1 ILE A 13 44.799 -87.492 -4.390 1.00 14.87 C ATOM 210 CG2 ILE A 13 46.272 -89.214 -3.329 1.00 17.08 C ATOM 211 CD1 ILE A 13 45.799 -87.458 -5.549 1.00 16.46 C ATOM 212 H ILE A 13 43.702 -86.135 -2.005 1.00 0.00 H ATOM 213 HA ILE A 13 43.973 -89.092 -2.136 1.00 0.00 H ATOM 214 HB ILE A 13 46.189 -87.136 -2.790 1.00 0.00 H ATOM 215 HG12 ILE A 13 44.011 -88.194 -4.617 1.00 0.00 H ATOM 216 HG13 ILE A 13 44.377 -86.507 -4.261 1.00 0.00 H ATOM 217 HG21 ILE A 13 47.169 -89.004 -3.893 1.00 0.00 H ATOM 218 HG22 ILE A 13 45.654 -89.907 -3.880 1.00 0.00 H ATOM 219 HG23 ILE A 13 46.540 -89.650 -2.377 1.00 0.00 H ATOM 220 HD11 ILE A 13 45.407 -86.840 -6.344 1.00 0.00 H ATOM 221 HD12 ILE A 13 45.956 -88.461 -5.918 1.00 0.00 H ATOM 222 HD13 ILE A 13 46.739 -87.050 -5.206 1.00 0.00 H ATOM 223 N THR A 14 45.399 -89.338 -0.121 1.00 9.39 N ATOM 224 CA THR A 14 46.100 -89.477 1.155 1.00 9.63 C ATOM 225 C THR A 14 47.536 -89.894 0.882 1.00 11.20 C ATOM 226 O THR A 14 47.779 -90.821 0.109 1.00 11.63 O ATOM 227 CB THR A 14 45.415 -90.533 2.027 1.00 10.38 C ATOM 228 OG1 THR A 14 44.073 -90.140 2.274 1.00 16.30 O ATOM 229 CG2 THR A 14 46.162 -90.663 3.356 1.00 11.66 C ATOM 230 H THR A 14 45.117 -90.145 -0.587 1.00 0.00 H ATOM 231 HA THR A 14 46.098 -88.530 1.679 1.00 0.00 H ATOM 232 HB THR A 14 45.426 -91.485 1.519 1.00 0.00 H ATOM 233 HG1 THR A 14 44.024 -89.185 2.188 1.00 0.00 H ATOM 234 HG21 THR A 14 47.084 -91.202 3.200 1.00 0.00 H ATOM 235 HG22 THR A 14 45.546 -91.200 4.063 1.00 0.00 H ATOM 236 HG23 THR A 14 46.380 -89.679 3.744 1.00 0.00 H ATOM 237 N LEU A 15 48.491 -89.202 1.504 1.00 8.29 N ATOM 238 CA LEU A 15 49.911 -89.513 1.301 1.00 9.03 C ATOM 239 C LEU A 15 50.611 -89.738 2.631 1.00 8.59 C ATOM 240 O LEU A 15 50.291 -89.090 3.626 1.00 7.79 O ATOM 241 CB LEU A 15 50.594 -88.351 0.573 1.00 11.08 C ATOM 242 CG LEU A 15 49.934 -88.119 -0.793 1.00 15.79 C ATOM 243 CD1 LEU A 15 50.531 -86.860 -1.430 1.00 15.88 C ATOM 244 CD2 LEU A 15 50.178 -89.328 -1.716 1.00 15.27 C ATOM 245 H LEU A 15 48.242 -88.473 2.109 1.00 0.00 H ATOM 246 HA LEU A 15 50.005 -90.402 0.694 1.00 0.00 H ATOM 247 HB2 LEU A 15 50.506 -87.456 1.171 1.00 0.00 H ATOM 248 HB3 LEU A 15 51.639 -88.583 0.431 1.00 0.00 H ATOM 249 HG LEU A 15 48.871 -87.977 -0.656 1.00 0.00 H ATOM 250 HD11 LEU A 15 49.940 -86.576 -2.287 1.00 0.00 H ATOM 251 HD12 LEU A 15 51.545 -87.062 -1.743 1.00 0.00 H ATOM 252 HD13 LEU A 15 50.530 -86.056 -0.709 1.00 0.00 H ATOM 253 HD21 LEU A 15 51.164 -89.733 -1.536 1.00 0.00 H ATOM 254 HD22 LEU A 15 50.103 -89.020 -2.749 1.00 0.00 H ATOM 255 HD23 LEU A 15 49.436 -90.087 -1.519 1.00 0.00 H ATOM 256 N GLU A 16 51.622 -90.607 2.624 1.00 11.04 N ATOM 257 CA GLU A 16 52.426 -90.852 3.821 1.00 11.50 C ATOM 258 C GLU A 16 53.720 -90.075 3.622 1.00 10.13 C ATOM 259 O GLU A 16 54.426 -90.276 2.633 1.00 9.83 O ATOM 260 CB GLU A 16 52.705 -92.349 3.999 1.00 17.22 C ATOM 261 CG GLU A 16 53.257 -92.620 5.402 1.00 23.33 C ATOM 262 CD GLU A 16 54.692 -92.115 5.511 1.00 26.99 C ATOM 263 OE1 GLU A 16 55.592 -92.881 5.210 1.00 28.90 O ATOM 264 OE2 GLU A 16 54.870 -90.970 5.892 1.00 28.86 O ATOM 265 H GLU A 16 51.862 -91.052 1.783 1.00 0.00 H ATOM 266 HA GLU A 16 51.904 -90.458 4.684 1.00 0.00 H ATOM 267 HB2 GLU A 16 51.787 -92.902 3.863 1.00 0.00 H ATOM 268 HB3 GLU A 16 53.428 -92.669 3.264 1.00 0.00 H ATOM 269 HG2 GLU A 16 52.643 -92.118 6.135 1.00 0.00 H ATOM 270 HG3 GLU A 16 53.239 -93.683 5.592 1.00 0.00 H ATOM 271 N VAL A 17 54.016 -89.163 4.544 1.00 8.99 N ATOM 272 CA VAL A 17 55.214 -88.332 4.435 1.00 8.85 C ATOM 273 C VAL A 17 55.876 -88.128 5.790 1.00 8.04 C ATOM 274 O VAL A 17 55.293 -88.405 6.838 1.00 8.99 O ATOM 275 CB VAL A 17 54.826 -86.958 3.884 1.00 9.78 C ATOM 276 CG1 VAL A 17 54.249 -87.095 2.474 1.00 12.05 C ATOM 277 CG2 VAL A 17 53.778 -86.332 4.809 1.00 10.54 C ATOM 278 H VAL A 17 53.420 -89.045 5.312 1.00 0.00 H ATOM 279 HA VAL A 17 55.919 -88.788 3.754 1.00 0.00 H ATOM 280 HB VAL A 17 55.701 -86.325 3.852 1.00 0.00 H ATOM 281 HG11 VAL A 17 54.953 -87.622 1.847 1.00 0.00 H ATOM 282 HG12 VAL A 17 54.066 -86.114 2.062 1.00 0.00 H ATOM 283 HG13 VAL A 17 53.322 -87.647 2.516 1.00 0.00 H ATOM 284 HG21 VAL A 17 53.401 -85.424 4.362 1.00 0.00 H ATOM 285 HG22 VAL A 17 54.229 -86.102 5.763 1.00 0.00 H ATOM 286 HG23 VAL A 17 52.964 -87.026 4.954 1.00 0.00 H ATOM 287 N GLU A 18 57.081 -87.568 5.741 1.00 7.29 N ATOM 288 CA GLU A 18 57.832 -87.227 6.948 1.00 7.08 C ATOM 289 C GLU A 18 58.008 -85.705 6.944 1.00 6.45 C ATOM 290 O GLU A 18 58.091 -85.116 5.865 1.00 5.28 O ATOM 291 CB GLU A 18 59.195 -87.931 6.960 1.00 10.28 C ATOM 292 CG GLU A 18 58.984 -89.445 6.950 1.00 12.65 C ATOM 293 CD GLU A 18 58.496 -89.873 5.571 1.00 14.15 C ATOM 294 OE1 GLU A 18 59.252 -89.726 4.625 1.00 14.33 O ATOM 295 OE2 GLU A 18 57.373 -90.342 5.480 1.00 18.17 O ATOM 296 H GLU A 18 57.459 -87.332 4.864 1.00 0.00 H ATOM 297 HA GLU A 18 57.262 -87.530 7.810 1.00 0.00 H ATOM 298 HB2 GLU A 18 59.782 -87.646 6.099 1.00 0.00 H ATOM 299 HB3 GLU A 18 59.733 -87.641 7.848 1.00 0.00 H ATOM 300 HG2 GLU A 18 59.919 -89.946 7.155 1.00 0.00 H ATOM 301 HG3 GLU A 18 58.232 -89.705 7.680 1.00 0.00 H ATOM 302 N PRO A 19 58.046 -85.029 8.071 1.00 7.24 N ATOM 303 CA PRO A 19 58.188 -83.550 8.058 1.00 7.07 C ATOM 304 C PRO A 19 59.419 -83.087 7.279 1.00 6.65 C ATOM 305 O PRO A 19 59.478 -81.945 6.821 1.00 6.37 O ATOM 306 CB PRO A 19 58.274 -83.136 9.542 1.00 7.61 C ATOM 307 CG PRO A 19 57.699 -84.302 10.293 1.00 8.16 C ATOM 308 CD PRO A 19 57.970 -85.554 9.444 1.00 7.49 C ATOM 309 HA PRO A 19 57.298 -83.108 7.626 1.00 0.00 H ATOM 310 HB2 PRO A 19 59.305 -82.971 9.833 1.00 0.00 H ATOM 311 HB3 PRO A 19 57.684 -82.248 9.727 1.00 0.00 H ATOM 312 HG2 PRO A 19 58.157 -84.407 11.268 1.00 0.00 H ATOM 313 HG3 PRO A 19 56.630 -84.178 10.401 1.00 0.00 H ATOM 314 HD2 PRO A 19 58.917 -86.015 9.698 1.00 0.00 H ATOM 315 HD3 PRO A 19 57.155 -86.249 9.532 1.00 0.00 H ATOM 316 N SER A 20 60.409 -83.969 7.150 1.00 6.80 N ATOM 317 CA SER A 20 61.642 -83.625 6.445 1.00 6.28 C ATOM 318 C SER A 20 61.529 -83.851 4.936 1.00 8.45 C ATOM 319 O SER A 20 62.479 -83.578 4.203 1.00 7.26 O ATOM 320 CB SER A 20 62.810 -84.436 7.003 1.00 8.57 C ATOM 321 OG SER A 20 64.024 -83.745 6.740 1.00 11.13 O ATOM 322 H SER A 20 60.316 -84.860 7.553 1.00 0.00 H ATOM 323 HA SER A 20 61.853 -82.578 6.613 1.00 0.00 H ATOM 324 HB2 SER A 20 62.690 -84.543 8.066 1.00 0.00 H ATOM 325 HB3 SER A 20 62.833 -85.412 6.540 1.00 0.00 H ATOM 326 HG SER A 20 64.749 -84.288 7.057 1.00 0.00 H ATOM 327 N ASP A 21 60.374 -84.321 4.457 1.00 7.50 N ATOM 328 CA ASP A 21 60.214 -84.522 3.020 1.00 7.70 C ATOM 329 C ASP A 21 60.171 -83.158 2.357 1.00 7.08 C ATOM 330 O ASP A 21 59.597 -82.197 2.887 1.00 8.11 O ATOM 331 CB ASP A 21 58.913 -85.278 2.710 1.00 11.00 C ATOM 332 CG ASP A 21 59.088 -86.771 2.960 1.00 15.32 C ATOM 333 OD1 ASP A 21 59.504 -87.461 2.044 1.00 14.36 O ATOM 334 OD2 ASP A 21 58.806 -87.202 4.062 1.00 18.03 O ATOM 335 H ASP A 21 59.616 -84.495 5.053 1.00 0.00 H ATOM 336 HA ASP A 21 61.054 -85.088 2.641 1.00 0.00 H ATOM 337 HB2 ASP A 21 58.123 -84.901 3.343 1.00 0.00 H ATOM 338 HB3 ASP A 21 58.642 -85.122 1.675 1.00 0.00 H ATOM 339 N THR A 22 60.753 -83.105 1.158 1.00 5.37 N ATOM 340 CA THR A 22 60.755 -81.888 0.372 1.00 6.01 C ATOM 341 C THR A 22 59.479 -81.809 -0.450 1.00 8.01 C ATOM 342 O THR A 22 58.855 -82.824 -0.746 1.00 8.11 O ATOM 343 CB THR A 22 61.947 -81.835 -0.578 1.00 8.92 C ATOM 344 OG1 THR A 22 61.895 -82.936 -1.473 1.00 10.22 O ATOM 345 CG2 THR A 22 63.266 -81.854 0.194 1.00 9.65 C ATOM 346 H THR A 22 61.164 -83.913 0.788 1.00 0.00 H ATOM 347 HA THR A 22 60.803 -81.042 1.024 1.00 0.00 H ATOM 348 HB THR A 22 61.889 -80.912 -1.135 1.00 0.00 H ATOM 349 HG1 THR A 22 62.737 -82.985 -1.932 1.00 0.00 H ATOM 350 HG21 THR A 22 63.220 -82.606 0.967 1.00 0.00 H ATOM 351 HG22 THR A 22 63.434 -80.885 0.644 1.00 0.00 H ATOM 352 HG23 THR A 22 64.077 -82.081 -0.482 1.00 0.00 H ATOM 353 N ILE A 23 59.124 -80.598 -0.837 1.00 8.32 N ATOM 354 CA ILE A 23 57.943 -80.371 -1.659 1.00 9.92 C ATOM 355 C ILE A 23 58.102 -81.113 -2.988 1.00 10.01 C ATOM 356 O ILE A 23 57.152 -81.715 -3.485 1.00 8.71 O ATOM 357 CB ILE A 23 57.768 -78.865 -1.864 1.00 10.78 C ATOM 358 CG1 ILE A 23 57.470 -78.177 -0.520 1.00 11.38 C ATOM 359 CG2 ILE A 23 56.653 -78.586 -2.875 1.00 10.90 C ATOM 360 CD1 ILE A 23 56.197 -78.727 0.128 1.00 12.30 C ATOM 361 H ILE A 23 59.680 -79.830 -0.568 1.00 0.00 H ATOM 362 HA ILE A 23 57.075 -80.770 -1.161 1.00 0.00 H ATOM 363 HB ILE A 23 58.686 -78.472 -2.247 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.304 -78.345 0.135 1.00 0.00 H ATOM 365 HG13 ILE A 23 57.357 -77.116 -0.671 1.00 0.00 H ATOM 366 HG21 ILE A 23 56.421 -77.531 -2.873 1.00 0.00 H ATOM 367 HG22 ILE A 23 55.772 -79.149 -2.605 1.00 0.00 H ATOM 368 HG23 ILE A 23 56.981 -78.880 -3.861 1.00 0.00 H ATOM 369 HD11 ILE A 23 55.475 -78.988 -0.631 1.00 0.00 H ATOM 370 HD12 ILE A 23 55.777 -77.975 0.779 1.00 0.00 H ATOM 371 HD13 ILE A 23 56.445 -79.600 0.705 1.00 0.00 H ATOM 372 N GLU A 24 59.315 -81.090 -3.546 1.00 9.54 N ATOM 373 CA GLU A 24 59.582 -81.801 -4.799 1.00 11.81 C ATOM 374 C GLU A 24 59.303 -83.288 -4.594 1.00 11.14 C ATOM 375 O GLU A 24 58.783 -83.958 -5.482 1.00 10.62 O ATOM 376 CB GLU A 24 61.037 -81.599 -5.230 1.00 19.24 C ATOM 377 CG GLU A 24 61.303 -82.342 -6.542 1.00 27.76 C ATOM 378 CD GLU A 24 62.731 -82.077 -7.007 1.00 32.92 C ATOM 379 OE1 GLU A 24 62.929 -81.119 -7.736 1.00 36.51 O ATOM 380 OE2 GLU A 24 63.607 -82.836 -6.627 1.00 34.80 O ATOM 381 H GLU A 24 60.045 -80.614 -3.096 1.00 0.00 H ATOM 382 HA GLU A 24 58.914 -81.420 -5.556 1.00 0.00 H ATOM 383 HB2 GLU A 24 61.227 -80.547 -5.368 1.00 0.00 H ATOM 384 HB3 GLU A 24 61.694 -81.983 -4.464 1.00 0.00 H ATOM 385 HG2 GLU A 24 61.168 -83.403 -6.390 1.00 0.00 H ATOM 386 HG3 GLU A 24 60.612 -81.996 -7.296 1.00 0.00 H ATOM 387 N ASN A 25 59.656 -83.793 -3.418 1.00 9.43 N ATOM 388 CA ASN A 25 59.430 -85.205 -3.122 1.00 10.96 C ATOM 389 C ASN A 25 57.931 -85.484 -3.057 1.00 9.68 C ATOM 390 O ASN A 25 57.459 -86.482 -3.597 1.00 9.33 O ATOM 391 CB ASN A 25 60.096 -85.593 -1.802 1.00 16.78 C ATOM 392 CG ASN A 25 60.062 -87.106 -1.632 1.00 22.31 C ATOM 393 OD1 ASN A 25 60.714 -87.832 -2.382 1.00 25.66 O ATOM 394 ND2 ASN A 25 59.327 -87.627 -0.690 1.00 24.70 N ATOM 395 H ASN A 25 60.075 -83.210 -2.742 1.00 0.00 H ATOM 396 HA ASN A 25 59.851 -85.795 -3.921 1.00 0.00 H ATOM 397 HB2 ASN A 25 61.122 -85.255 -1.805 1.00 0.00 H ATOM 398 HB3 ASN A 25 59.567 -85.129 -0.983 1.00 0.00 H ATOM 399 HD21 ASN A 25 58.804 -87.045 -0.102 1.00 0.00 H ATOM 400 HD22 ASN A 25 59.298 -88.599 -0.571 1.00 0.00 H ATOM 401 N VAL A 26 57.185 -84.592 -2.409 1.00 6.52 N ATOM 402 CA VAL A 26 55.738 -84.761 -2.309 1.00 5.53 C ATOM 403 C VAL A 26 55.128 -84.776 -3.710 1.00 4.42 C ATOM 404 O VAL A 26 54.267 -85.608 -4.006 1.00 3.40 O ATOM 405 CB VAL A 26 55.110 -83.652 -1.462 1.00 3.86 C ATOM 406 CG1 VAL A 26 53.584 -83.740 -1.540 1.00 7.25 C ATOM 407 CG2 VAL A 26 55.566 -83.789 -0.009 1.00 8.12 C ATOM 408 H VAL A 26 57.612 -83.806 -2.006 1.00 0.00 H ATOM 409 HA VAL A 26 55.515 -85.727 -1.884 1.00 0.00 H ATOM 410 HB VAL A 26 55.427 -82.692 -1.846 1.00 0.00 H ATOM 411 HG11 VAL A 26 53.253 -83.395 -2.508 1.00 0.00 H ATOM 412 HG12 VAL A 26 53.147 -83.123 -0.769 1.00 0.00 H ATOM 413 HG13 VAL A 26 53.275 -84.765 -1.398 1.00 0.00 H ATOM 414 HG21 VAL A 26 56.627 -83.990 0.019 1.00 0.00 H ATOM 415 HG22 VAL A 26 55.033 -84.603 0.460 1.00 0.00 H ATOM 416 HG23 VAL A 26 55.360 -82.872 0.519 1.00 0.00 H ATOM 417 N LYS A 27 55.582 -83.870 -4.588 1.00 2.64 N ATOM 418 CA LYS A 27 55.075 -83.825 -5.954 1.00 4.14 C ATOM 419 C LYS A 27 55.356 -85.159 -6.644 1.00 5.58 C ATOM 420 O LYS A 27 54.533 -85.663 -7.404 1.00 4.11 O ATOM 421 CB LYS A 27 55.782 -82.745 -6.772 1.00 3.97 C ATOM 422 CG LYS A 27 55.458 -81.317 -6.277 1.00 7.45 C ATOM 423 CD LYS A 27 55.363 -80.374 -7.500 1.00 9.02 C ATOM 424 CE LYS A 27 55.605 -78.920 -7.071 1.00 12.90 C ATOM 425 NZ LYS A 27 54.561 -78.511 -6.089 1.00 15.47 N ATOM 426 H LYS A 27 56.274 -83.235 -4.319 1.00 0.00 H ATOM 427 HA LYS A 27 54.013 -83.636 -5.944 1.00 0.00 H ATOM 428 HB2 LYS A 27 56.850 -82.907 -6.720 1.00 0.00 H ATOM 429 HB3 LYS A 27 55.466 -82.853 -7.801 1.00 0.00 H ATOM 430 HG2 LYS A 27 54.509 -81.278 -5.765 1.00 0.00 H ATOM 431 HG3 LYS A 27 56.258 -80.928 -5.659 1.00 0.00 H ATOM 432 HD2 LYS A 27 56.105 -80.652 -8.236 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.383 -80.454 -7.934 1.00 0.00 H ATOM 434 HE2 LYS A 27 56.582 -78.838 -6.616 1.00 0.00 H ATOM 435 HE3 LYS A 27 55.558 -78.277 -7.937 1.00 0.00 H ATOM 436 HZ1 LYS A 27 54.313 -79.322 -5.488 1.00 0.00 H ATOM 437 HZ2 LYS A 27 53.714 -78.185 -6.599 1.00 0.00 H ATOM 438 HZ3 LYS A 27 54.926 -77.741 -5.494 1.00 0.00 H ATOM 439 N ALA A 28 56.542 -85.708 -6.382 1.00 6.61 N ATOM 440 CA ALA A 28 56.943 -86.969 -6.996 1.00 7.74 C ATOM 441 C ALA A 28 56.009 -88.093 -6.564 1.00 9.17 C ATOM 442 O ALA A 28 55.652 -88.955 -7.366 1.00 11.45 O ATOM 443 CB ALA A 28 58.394 -87.306 -6.639 1.00 7.68 C ATOM 444 H ALA A 28 57.162 -85.250 -5.778 1.00 0.00 H ATOM 445 HA ALA A 28 56.871 -86.860 -8.068 1.00 0.00 H ATOM 446 HB1 ALA A 28 58.508 -87.313 -5.565 1.00 0.00 H ATOM 447 HB2 ALA A 28 59.052 -86.564 -7.067 1.00 0.00 H ATOM 448 HB3 ALA A 28 58.644 -88.279 -7.034 1.00 0.00 H ATOM 449 N LYS A 29 55.595 -88.064 -5.306 1.00 8.96 N ATOM 450 CA LYS A 29 54.676 -89.075 -4.800 1.00 7.90 C ATOM 451 C LYS A 29 53.330 -88.960 -5.516 1.00 6.92 C ATOM 452 O LYS A 29 52.732 -89.965 -5.889 1.00 6.87 O ATOM 453 CB LYS A 29 54.477 -88.908 -3.292 1.00 10.28 C ATOM 454 CG LYS A 29 55.758 -89.297 -2.552 1.00 14.94 C ATOM 455 CD LYS A 29 55.545 -89.124 -1.043 1.00 19.69 C ATOM 456 CE LYS A 29 56.800 -89.569 -0.267 1.00 22.63 C ATOM 457 NZ LYS A 29 56.623 -90.978 0.184 1.00 24.98 N ATOM 458 H LYS A 29 55.894 -87.340 -4.715 1.00 0.00 H ATOM 459 HA LYS A 29 55.088 -90.053 -4.999 1.00 0.00 H ATOM 460 HB2 LYS A 29 54.233 -87.878 -3.073 1.00 0.00 H ATOM 461 HB3 LYS A 29 53.667 -89.543 -2.967 1.00 0.00 H ATOM 462 HG2 LYS A 29 55.997 -90.330 -2.766 1.00 0.00 H ATOM 463 HG3 LYS A 29 56.569 -88.664 -2.875 1.00 0.00 H ATOM 464 HD2 LYS A 29 55.340 -88.083 -0.833 1.00 0.00 H ATOM 465 HD3 LYS A 29 54.703 -89.723 -0.730 1.00 0.00 H ATOM 466 HE2 LYS A 29 57.676 -89.503 -0.899 1.00 0.00 H ATOM 467 HE3 LYS A 29 56.937 -88.933 0.597 1.00 0.00 H ATOM 468 HZ1 LYS A 29 57.402 -91.560 -0.182 1.00 0.00 H ATOM 469 HZ2 LYS A 29 55.717 -91.344 -0.175 1.00 0.00 H ATOM 470 HZ3 LYS A 29 56.625 -91.013 1.223 1.00 0.00 H ATOM 471 N ILE A 30 52.890 -87.720 -5.760 1.00 4.57 N ATOM 472 CA ILE A 30 51.644 -87.472 -6.487 1.00 5.58 C ATOM 473 C ILE A 30 51.774 -87.986 -7.924 1.00 7.26 C ATOM 474 O ILE A 30 50.831 -88.556 -8.464 1.00 9.46 O ATOM 475 CB ILE A 30 51.287 -85.982 -6.455 1.00 5.36 C ATOM 476 CG1 ILE A 30 50.874 -85.631 -5.014 1.00 2.94 C ATOM 477 CG2 ILE A 30 50.126 -85.709 -7.426 1.00 2.78 C ATOM 478 CD1 ILE A 30 50.477 -84.157 -4.900 1.00 2.00 C ATOM 479 H ILE A 30 53.431 -86.955 -5.467 1.00 0.00 H ATOM 480 HA ILE A 30 50.832 -88.026 -6.027 1.00 0.00 H ATOM 481 HB ILE A 30 52.150 -85.397 -6.737 1.00 0.00 H ATOM 482 HG12 ILE A 30 50.033 -86.245 -4.726 1.00 0.00 H ATOM 483 HG13 ILE A 30 51.708 -85.828 -4.356 1.00 0.00 H ATOM 484 HG21 ILE A 30 49.338 -86.428 -7.254 1.00 0.00 H ATOM 485 HG22 ILE A 30 50.478 -85.800 -8.443 1.00 0.00 H ATOM 486 HG23 ILE A 30 49.742 -84.713 -7.273 1.00 0.00 H ATOM 487 HD11 ILE A 30 50.641 -83.819 -3.888 1.00 0.00 H ATOM 488 HD12 ILE A 30 49.429 -84.052 -5.149 1.00 0.00 H ATOM 489 HD13 ILE A 30 51.071 -83.564 -5.580 1.00 0.00 H ATOM 490 N GLN A 31 52.938 -87.785 -8.543 1.00 7.06 N ATOM 491 CA GLN A 31 53.153 -88.243 -9.918 1.00 8.67 C ATOM 492 C GLN A 31 52.975 -89.757 -9.979 1.00 10.90 C ATOM 493 O GLN A 31 52.358 -90.293 -10.900 1.00 9.63 O ATOM 494 CB GLN A 31 54.587 -87.897 -10.343 1.00 9.12 C ATOM 495 CG GLN A 31 54.860 -88.394 -11.770 1.00 10.76 C ATOM 496 CD GLN A 31 56.287 -88.044 -12.178 1.00 13.78 C ATOM 497 OE1 GLN A 31 56.708 -88.355 -13.292 1.00 14.48 O ATOM 498 NE2 GLN A 31 57.068 -87.429 -11.332 1.00 14.76 N ATOM 499 H GLN A 31 53.665 -87.321 -8.078 1.00 0.00 H ATOM 500 HA GLN A 31 52.442 -87.761 -10.568 1.00 0.00 H ATOM 501 HB2 GLN A 31 54.717 -86.825 -10.313 1.00 0.00 H ATOM 502 HB3 GLN A 31 55.279 -88.363 -9.659 1.00 0.00 H ATOM 503 HG2 GLN A 31 54.734 -89.465 -11.814 1.00 0.00 H ATOM 504 HG3 GLN A 31 54.168 -87.923 -12.452 1.00 0.00 H ATOM 505 HE21 GLN A 31 56.736 -87.193 -10.441 1.00 0.00 H ATOM 506 HE22 GLN A 31 57.986 -87.204 -11.589 1.00 0.00 H ATOM 507 N ASP A 32 53.554 -90.427 -9.007 1.00 10.93 N ATOM 508 CA ASP A 32 53.490 -91.880 -8.969 1.00 14.01 C ATOM 509 C ASP A 32 52.039 -92.356 -8.892 1.00 14.04 C ATOM 510 O ASP A 32 51.669 -93.359 -9.502 1.00 13.39 O ATOM 511 CB ASP A 32 54.235 -92.391 -7.736 1.00 18.01 C ATOM 512 CG ASP A 32 55.735 -92.174 -7.901 1.00 24.33 C ATOM 513 OD1 ASP A 32 56.161 -91.944 -9.022 1.00 26.29 O ATOM 514 OD2 ASP A 32 56.437 -92.243 -6.906 1.00 25.17 O ATOM 515 H ASP A 32 54.062 -89.934 -8.323 1.00 0.00 H ATOM 516 HA ASP A 32 53.954 -92.285 -9.855 1.00 0.00 H ATOM 517 HB2 ASP A 32 53.877 -91.851 -6.873 1.00 0.00 H ATOM 518 HB3 ASP A 32 54.039 -93.448 -7.622 1.00 0.00 H ATOM 519 N LYS A 33 51.238 -91.657 -8.092 1.00 14.22 N ATOM 520 CA LYS A 33 49.841 -92.040 -7.879 1.00 14.00 C ATOM 521 C LYS A 33 48.875 -91.570 -8.981 1.00 12.37 C ATOM 522 O LYS A 33 47.925 -92.286 -9.300 1.00 12.17 O ATOM 523 CB LYS A 33 49.345 -91.464 -6.548 1.00 18.62 C ATOM 524 CG LYS A 33 50.279 -91.877 -5.380 1.00 24.00 C ATOM 525 CD LYS A 33 49.449 -92.355 -4.182 1.00 27.61 C ATOM 526 CE LYS A 33 50.362 -92.558 -2.973 1.00 27.64 C ATOM 527 NZ LYS A 33 49.532 -92.801 -1.759 1.00 30.06 N ATOM 528 H LYS A 33 51.605 -90.895 -7.596 1.00 0.00 H ATOM 529 HA LYS A 33 49.783 -93.115 -7.839 1.00 0.00 H ATOM 530 HB2 LYS A 33 49.321 -90.388 -6.652 1.00 0.00 H ATOM 531 HB3 LYS A 33 48.344 -91.820 -6.360 1.00 0.00 H ATOM 532 HG2 LYS A 33 50.938 -92.675 -5.693 1.00 0.00 H ATOM 533 HG3 LYS A 33 50.869 -91.028 -5.076 1.00 0.00 H ATOM 534 HD2 LYS A 33 48.698 -91.615 -3.948 1.00 0.00 H ATOM 535 HD3 LYS A 33 48.970 -93.290 -4.431 1.00 0.00 H ATOM 536 HE2 LYS A 33 51.005 -93.408 -3.145 1.00 0.00 H ATOM 537 HE3 LYS A 33 50.965 -91.675 -2.825 1.00 0.00 H ATOM 538 HZ1 LYS A 33 49.716 -93.759 -1.400 1.00 0.00 H ATOM 539 HZ2 LYS A 33 48.525 -92.708 -2.005 1.00 0.00 H ATOM 540 HZ3 LYS A 33 49.777 -92.106 -1.026 1.00 0.00 H ATOM 541 N GLU A 34 49.043 -90.344 -9.489 1.00 10.11 N ATOM 542 CA GLU A 34 48.083 -89.784 -10.466 1.00 10.07 C ATOM 543 C GLU A 34 48.599 -89.615 -11.903 1.00 9.32 C ATOM 544 O GLU A 34 47.809 -89.434 -12.829 1.00 11.61 O ATOM 545 CB GLU A 34 47.614 -88.431 -9.916 1.00 14.77 C ATOM 546 CG GLU A 34 46.817 -88.670 -8.627 1.00 18.75 C ATOM 547 CD GLU A 34 45.479 -89.333 -8.941 1.00 22.28 C ATOM 548 OE1 GLU A 34 45.051 -89.246 -10.080 1.00 21.95 O ATOM 549 OE2 GLU A 34 44.903 -89.918 -8.039 1.00 25.19 O ATOM 550 H GLU A 34 49.769 -89.778 -9.145 1.00 0.00 H ATOM 551 HA GLU A 34 47.217 -90.426 -10.512 1.00 0.00 H ATOM 552 HB2 GLU A 34 48.481 -87.825 -9.692 1.00 0.00 H ATOM 553 HB3 GLU A 34 47.009 -87.938 -10.660 1.00 0.00 H ATOM 554 HG2 GLU A 34 47.414 -89.339 -8.024 1.00 0.00 H ATOM 555 HG3 GLU A 34 46.653 -87.733 -8.115 1.00 0.00 H ATOM 556 N GLY A 35 49.909 -89.706 -12.092 1.00 7.22 N ATOM 557 CA GLY A 35 50.486 -89.594 -13.436 1.00 6.29 C ATOM 558 C GLY A 35 50.651 -88.141 -13.900 1.00 6.93 C ATOM 559 O GLY A 35 50.922 -87.879 -15.072 1.00 7.41 O ATOM 560 H GLY A 35 50.506 -89.871 -11.329 1.00 0.00 H ATOM 561 HA2 GLY A 35 51.454 -90.071 -13.431 1.00 0.00 H ATOM 562 HA3 GLY A 35 49.844 -90.101 -14.144 1.00 0.00 H ATOM 563 N ILE A 36 50.478 -87.211 -12.974 1.00 5.86 N ATOM 564 CA ILE A 36 50.603 -85.785 -13.293 1.00 6.07 C ATOM 565 C ILE A 36 52.079 -85.358 -13.173 1.00 6.36 C ATOM 566 O ILE A 36 52.636 -85.430 -12.077 1.00 6.18 O ATOM 567 CB ILE A 36 49.770 -84.972 -12.295 1.00 7.47 C ATOM 568 CG1 ILE A 36 48.328 -85.529 -12.205 1.00 8.52 C ATOM 569 CG2 ILE A 36 49.716 -83.508 -12.756 1.00 7.36 C ATOM 570 CD1 ILE A 36 47.714 -85.159 -10.849 1.00 9.49 C ATOM 571 H ILE A 36 50.245 -87.481 -12.057 1.00 0.00 H ATOM 572 HA ILE A 36 50.228 -85.603 -14.283 1.00 0.00 H ATOM 573 HB ILE A 36 50.240 -85.026 -11.322 1.00 0.00 H ATOM 574 HG12 ILE A 36 47.724 -85.111 -12.998 1.00 0.00 H ATOM 575 HG13 ILE A 36 48.341 -86.603 -12.300 1.00 0.00 H ATOM 576 HG21 ILE A 36 50.706 -83.172 -13.031 1.00 0.00 H ATOM 577 HG22 ILE A 36 49.333 -82.894 -11.961 1.00 0.00 H ATOM 578 HG23 ILE A 36 49.064 -83.429 -13.613 1.00 0.00 H ATOM 579 HD11 ILE A 36 47.631 -84.086 -10.773 1.00 0.00 H ATOM 580 HD12 ILE A 36 48.344 -85.527 -10.054 1.00 0.00 H ATOM 581 HD13 ILE A 36 46.733 -85.603 -10.766 1.00 0.00 H ATOM 582 N PRO A 37 52.742 -84.921 -14.234 1.00 8.65 N ATOM 583 CA PRO A 37 54.177 -84.507 -14.129 1.00 9.18 C ATOM 584 C PRO A 37 54.387 -83.352 -13.113 1.00 9.85 C ATOM 585 O PRO A 37 53.643 -82.372 -13.135 1.00 8.51 O ATOM 586 CB PRO A 37 54.565 -84.075 -15.555 1.00 11.42 C ATOM 587 CG PRO A 37 53.520 -84.665 -16.451 1.00 9.27 C ATOM 588 CD PRO A 37 52.241 -84.782 -15.616 1.00 8.33 C ATOM 589 HA PRO A 37 54.743 -85.359 -13.829 1.00 0.00 H ATOM 590 HB2 PRO A 37 54.563 -82.994 -15.636 1.00 0.00 H ATOM 591 HB3 PRO A 37 55.540 -84.464 -15.815 1.00 0.00 H ATOM 592 HG2 PRO A 37 53.354 -84.026 -17.311 1.00 0.00 H ATOM 593 HG3 PRO A 37 53.824 -85.650 -16.779 1.00 0.00 H ATOM 594 HD2 PRO A 37 51.631 -83.892 -15.706 1.00 0.00 H ATOM 595 HD3 PRO A 37 51.692 -85.662 -15.909 1.00 0.00 H ATOM 596 N PRO A 38 55.378 -83.447 -12.228 1.00 8.71 N ATOM 597 CA PRO A 38 55.661 -82.383 -11.203 1.00 9.08 C ATOM 598 C PRO A 38 55.720 -80.957 -11.771 1.00 9.28 C ATOM 599 O PRO A 38 55.426 -80.002 -11.052 1.00 6.50 O ATOM 600 CB PRO A 38 57.036 -82.768 -10.643 1.00 10.31 C ATOM 601 CG PRO A 38 57.130 -84.243 -10.820 1.00 10.81 C ATOM 602 CD PRO A 38 56.329 -84.575 -12.083 1.00 12.00 C ATOM 603 HA PRO A 38 54.904 -82.403 -10.442 1.00 0.00 H ATOM 604 HB2 PRO A 38 57.825 -82.273 -11.199 1.00 0.00 H ATOM 605 HB3 PRO A 38 57.103 -82.513 -9.598 1.00 0.00 H ATOM 606 HG2 PRO A 38 58.165 -84.543 -10.940 1.00 0.00 H ATOM 607 HG3 PRO A 38 56.692 -84.749 -9.970 1.00 0.00 H ATOM 608 HD2 PRO A 38 56.978 -84.635 -12.948 1.00 0.00 H ATOM 609 HD3 PRO A 38 55.794 -85.499 -11.938 1.00 0.00 H ATOM 610 N ASP A 39 56.124 -80.793 -13.022 1.00 11.20 N ATOM 611 CA ASP A 39 56.235 -79.448 -13.590 1.00 14.96 C ATOM 612 C ASP A 39 54.860 -78.844 -13.854 1.00 13.99 C ATOM 613 O ASP A 39 54.731 -77.633 -14.035 1.00 13.75 O ATOM 614 CB ASP A 39 57.061 -79.494 -14.879 1.00 24.16 C ATOM 615 CG ASP A 39 56.251 -80.138 -16.001 1.00 31.06 C ATOM 616 OD1 ASP A 39 56.321 -81.348 -16.137 1.00 34.22 O ATOM 617 OD2 ASP A 39 55.573 -79.411 -16.708 1.00 35.55 O ATOM 618 H ASP A 39 56.382 -81.576 -13.558 1.00 0.00 H ATOM 619 HA ASP A 39 56.754 -78.837 -12.866 1.00 0.00 H ATOM 620 HB2 ASP A 39 57.332 -78.488 -15.165 1.00 0.00 H ATOM 621 HB3 ASP A 39 57.958 -80.071 -14.709 1.00 0.00 H ATOM 622 N GLN A 40 53.831 -79.691 -13.878 1.00 11.60 N ATOM 623 CA GLN A 40 52.465 -79.223 -14.127 1.00 10.76 C ATOM 624 C GLN A 40 51.674 -79.090 -12.830 1.00 8.01 C ATOM 625 O GLN A 40 50.492 -78.746 -12.846 1.00 8.96 O ATOM 626 CB GLN A 40 51.731 -80.193 -15.057 1.00 11.14 C ATOM 627 CG GLN A 40 52.356 -80.144 -16.449 1.00 14.85 C ATOM 628 CD GLN A 40 51.522 -80.968 -17.425 1.00 16.11 C ATOM 629 OE1 GLN A 40 51.648 -80.809 -18.639 1.00 20.52 O ATOM 630 NE2 GLN A 40 50.672 -81.844 -16.963 1.00 18.16 N ATOM 631 H GLN A 40 53.988 -80.643 -13.710 1.00 0.00 H ATOM 632 HA GLN A 40 52.505 -78.252 -14.604 1.00 0.00 H ATOM 633 HB2 GLN A 40 51.807 -81.196 -14.663 1.00 0.00 H ATOM 634 HB3 GLN A 40 50.691 -79.911 -15.122 1.00 0.00 H ATOM 635 HG2 GLN A 40 52.395 -79.117 -16.778 1.00 0.00 H ATOM 636 HG3 GLN A 40 53.356 -80.547 -16.410 1.00 0.00 H ATOM 637 HE21 GLN A 40 50.574 -81.969 -15.995 1.00 0.00 H ATOM 638 HE22 GLN A 40 50.131 -82.376 -17.583 1.00 0.00 H ATOM 639 N GLN A 41 52.322 -79.408 -11.712 1.00 6.52 N ATOM 640 CA GLN A 41 51.660 -79.370 -10.404 1.00 3.87 C ATOM 641 C GLN A 41 52.085 -78.183 -9.539 1.00 4.79 C ATOM 642 O GLN A 41 53.267 -77.853 -9.439 1.00 6.34 O ATOM 643 CB GLN A 41 52.001 -80.659 -9.650 1.00 4.20 C ATOM 644 CG GLN A 41 51.246 -81.838 -10.252 1.00 3.20 C ATOM 645 CD GLN A 41 51.514 -83.089 -9.422 1.00 4.89 C ATOM 646 OE1 GLN A 41 51.178 -83.132 -8.239 1.00 5.21 O ATOM 647 NE2 GLN A 41 52.100 -84.116 -9.975 1.00 7.13 N ATOM 648 H GLN A 41 53.254 -79.709 -11.773 1.00 0.00 H ATOM 649 HA GLN A 41 50.590 -79.336 -10.548 1.00 0.00 H ATOM 650 HB2 GLN A 41 53.058 -80.843 -9.737 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.738 -80.558 -8.607 1.00 0.00 H ATOM 652 HG2 GLN A 41 50.190 -81.627 -10.256 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.596 -82.010 -11.256 1.00 0.00 H ATOM 654 HE21 GLN A 41 52.364 -84.080 -10.918 1.00 0.00 H ATOM 655 HE22 GLN A 41 52.277 -84.922 -9.446 1.00 0.00 H ATOM 656 N ARG A 42 51.094 -77.590 -8.869 1.00 5.73 N ATOM 657 CA ARG A 42 51.319 -76.479 -7.943 1.00 6.97 C ATOM 658 C ARG A 42 50.678 -76.827 -6.599 1.00 7.15 C ATOM 659 O ARG A 42 49.482 -77.095 -6.531 1.00 7.33 O ATOM 660 CB ARG A 42 50.702 -75.178 -8.474 1.00 13.23 C ATOM 661 CG ARG A 42 51.615 -74.571 -9.536 1.00 21.27 C ATOM 662 CD ARG A 42 50.901 -73.404 -10.218 1.00 26.14 C ATOM 663 NE ARG A 42 51.819 -72.706 -11.110 1.00 32.26 N ATOM 664 CZ ARG A 42 52.563 -73.373 -11.985 1.00 34.32 C ATOM 665 NH1 ARG A 42 52.095 -74.455 -12.546 1.00 36.39 N ATOM 666 NH2 ARG A 42 53.761 -72.948 -12.284 1.00 35.30 N ATOM 667 H ARG A 42 50.183 -77.933 -8.980 1.00 0.00 H ATOM 668 HA ARG A 42 52.374 -76.338 -7.796 1.00 0.00 H ATOM 669 HB2 ARG A 42 49.750 -75.400 -8.925 1.00 0.00 H ATOM 670 HB3 ARG A 42 50.569 -74.473 -7.667 1.00 0.00 H ATOM 671 HG2 ARG A 42 52.521 -74.218 -9.070 1.00 0.00 H ATOM 672 HG3 ARG A 42 51.854 -75.322 -10.272 1.00 0.00 H ATOM 673 HD2 ARG A 42 50.067 -73.779 -10.790 1.00 0.00 H ATOM 674 HD3 ARG A 42 50.539 -72.719 -9.465 1.00 0.00 H ATOM 675 HE ARG A 42 51.888 -71.729 -11.064 1.00 0.00 H ATOM 676 HH11 ARG A 42 51.178 -74.780 -12.317 1.00 0.00 H ATOM 677 HH12 ARG A 42 52.655 -74.959 -13.204 1.00 0.00 H ATOM 678 HH21 ARG A 42 54.119 -72.120 -11.855 1.00 0.00 H ATOM 679 HH22 ARG A 42 54.320 -73.452 -12.943 1.00 0.00 H ATOM 680 N LEU A 43 51.471 -76.828 -5.525 1.00 4.65 N ATOM 681 CA LEU A 43 50.972 -77.150 -4.182 1.00 3.51 C ATOM 682 C LEU A 43 50.832 -75.877 -3.353 1.00 5.56 C ATOM 683 O LEU A 43 51.745 -75.052 -3.289 1.00 4.19 O ATOM 684 CB LEU A 43 51.941 -78.135 -3.507 1.00 3.74 C ATOM 685 CG LEU A 43 51.850 -79.542 -4.118 1.00 6.32 C ATOM 686 CD1 LEU A 43 52.986 -80.391 -3.540 1.00 9.55 C ATOM 687 CD2 LEU A 43 50.506 -80.202 -3.752 1.00 6.41 C ATOM 688 H LEU A 43 52.417 -76.602 -5.637 1.00 0.00 H ATOM 689 HA LEU A 43 49.999 -77.606 -4.263 1.00 0.00 H ATOM 690 HB2 LEU A 43 52.953 -77.769 -3.604 1.00 0.00 H ATOM 691 HB3 LEU A 43 51.674 -78.172 -2.461 1.00 0.00 H ATOM 692 HG LEU A 43 51.951 -79.480 -5.192 1.00 0.00 H ATOM 693 HD11 LEU A 43 52.918 -80.398 -2.462 1.00 0.00 H ATOM 694 HD12 LEU A 43 53.936 -79.972 -3.838 1.00 0.00 H ATOM 695 HD13 LEU A 43 52.906 -81.402 -3.912 1.00 0.00 H ATOM 696 HD21 LEU A 43 50.251 -79.967 -2.730 1.00 0.00 H ATOM 697 HD22 LEU A 43 50.588 -81.274 -3.862 1.00 0.00 H ATOM 698 HD23 LEU A 43 49.732 -79.841 -4.406 1.00 0.00 H ATOM 699 N ILE A 44 49.658 -75.722 -2.743 1.00 4.58 N ATOM 700 CA ILE A 44 49.354 -74.541 -1.935 1.00 5.55 C ATOM 701 C ILE A 44 48.849 -74.933 -0.550 1.00 5.46 C ATOM 702 O ILE A 44 48.038 -75.851 -0.407 1.00 6.04 O ATOM 703 CB ILE A 44 48.300 -73.705 -2.667 1.00 6.80 C ATOM 704 CG1 ILE A 44 48.794 -73.467 -4.116 1.00 10.31 C ATOM 705 CG2 ILE A 44 48.091 -72.372 -1.928 1.00 7.39 C ATOM 706 CD1 ILE A 44 48.199 -72.189 -4.708 1.00 13.90 C ATOM 707 H ILE A 44 48.967 -76.405 -2.862 1.00 0.00 H ATOM 708 HA ILE A 44 50.241 -73.932 -1.826 1.00 0.00 H ATOM 709 HB ILE A 44 47.367 -74.249 -2.690 1.00 0.00 H ATOM 710 HG12 ILE A 44 49.873 -73.381 -4.124 1.00 0.00 H ATOM 711 HG13 ILE A 44 48.505 -74.308 -4.730 1.00 0.00 H ATOM 712 HG21 ILE A 44 48.960 -71.746 -2.062 1.00 0.00 H ATOM 713 HG22 ILE A 44 47.938 -72.558 -0.875 1.00 0.00 H ATOM 714 HG23 ILE A 44 47.221 -71.872 -2.328 1.00 0.00 H ATOM 715 HD11 ILE A 44 47.172 -72.092 -4.394 1.00 0.00 H ATOM 716 HD12 ILE A 44 48.246 -72.234 -5.785 1.00 0.00 H ATOM 717 HD13 ILE A 44 48.766 -71.341 -4.356 1.00 0.00 H ATOM 718 N PHE A 45 49.323 -74.208 0.465 1.00 6.75 N ATOM 719 CA PHE A 45 48.910 -74.452 1.847 1.00 4.70 C ATOM 720 C PHE A 45 48.643 -73.128 2.553 1.00 6.34 C ATOM 721 O PHE A 45 49.475 -72.221 2.534 1.00 5.45 O ATOM 722 CB PHE A 45 49.987 -75.238 2.602 1.00 5.51 C ATOM 723 CG PHE A 45 49.600 -75.354 4.059 1.00 5.98 C ATOM 724 CD1 PHE A 45 48.819 -76.430 4.494 1.00 5.87 C ATOM 725 CD2 PHE A 45 50.019 -74.379 4.973 1.00 6.86 C ATOM 726 CE1 PHE A 45 48.457 -76.532 5.843 1.00 6.64 C ATOM 727 CE2 PHE A 45 49.657 -74.481 6.321 1.00 6.68 C ATOM 728 CZ PHE A 45 48.876 -75.558 6.756 1.00 6.84 C ATOM 729 H PHE A 45 49.949 -73.482 0.275 1.00 0.00 H ATOM 730 HA PHE A 45 47.996 -75.031 1.845 1.00 0.00 H ATOM 731 HB2 PHE A 45 50.079 -76.225 2.175 1.00 0.00 H ATOM 732 HB3 PHE A 45 50.929 -74.724 2.523 1.00 0.00 H ATOM 733 HD1 PHE A 45 48.496 -77.183 3.790 1.00 0.00 H ATOM 734 HD2 PHE A 45 50.622 -73.548 4.637 1.00 0.00 H ATOM 735 HE1 PHE A 45 47.855 -77.362 6.178 1.00 0.00 H ATOM 736 HE2 PHE A 45 49.981 -73.729 7.025 1.00 0.00 H ATOM 737 HZ PHE A 45 48.596 -75.636 7.796 1.00 0.00 H ATOM 738 N ALA A 46 47.481 -73.034 3.184 1.00 6.53 N ATOM 739 CA ALA A 46 47.096 -71.835 3.913 1.00 7.15 C ATOM 740 C ALA A 46 47.300 -70.572 3.080 1.00 9.00 C ATOM 741 O ALA A 46 47.694 -69.529 3.600 1.00 11.15 O ATOM 742 CB ALA A 46 47.880 -71.758 5.224 1.00 8.99 C ATOM 743 H ALA A 46 46.870 -73.800 3.175 1.00 0.00 H ATOM 744 HA ALA A 46 46.047 -71.914 4.155 1.00 0.00 H ATOM 745 HB1 ALA A 46 47.742 -70.784 5.669 1.00 0.00 H ATOM 746 HB2 ALA A 46 48.929 -71.918 5.026 1.00 0.00 H ATOM 747 HB3 ALA A 46 47.522 -72.518 5.904 1.00 0.00 H ATOM 748 N GLY A 47 46.968 -70.662 1.791 1.00 9.35 N ATOM 749 CA GLY A 47 47.053 -69.501 0.906 1.00 11.68 C ATOM 750 C GLY A 47 48.453 -69.219 0.358 1.00 11.14 C ATOM 751 O GLY A 47 48.626 -68.251 -0.382 1.00 13.93 O ATOM 752 H GLY A 47 46.611 -71.505 1.442 1.00 0.00 H ATOM 753 HA2 GLY A 47 46.388 -69.646 0.068 1.00 0.00 H ATOM 754 HA3 GLY A 47 46.719 -68.632 1.455 1.00 0.00 H ATOM 755 N LYS A 48 49.461 -70.027 0.713 1.00 10.47 N ATOM 756 CA LYS A 48 50.830 -69.784 0.226 1.00 8.82 C ATOM 757 C LYS A 48 51.285 -70.884 -0.733 1.00 7.68 C ATOM 758 O LYS A 48 51.050 -72.068 -0.490 1.00 6.47 O ATOM 759 CB LYS A 48 51.808 -69.748 1.403 1.00 9.74 C ATOM 760 CG LYS A 48 51.313 -68.767 2.473 1.00 14.14 C ATOM 761 CD LYS A 48 52.297 -68.726 3.651 1.00 16.32 C ATOM 762 CE LYS A 48 52.088 -69.938 4.566 1.00 20.04 C ATOM 763 NZ LYS A 48 52.903 -69.769 5.802 1.00 23.92 N ATOM 764 H LYS A 48 49.300 -70.774 1.321 1.00 0.00 H ATOM 765 HA LYS A 48 50.875 -68.834 -0.289 1.00 0.00 H ATOM 766 HB2 LYS A 48 51.874 -70.748 1.802 1.00 0.00 H ATOM 767 HB3 LYS A 48 52.789 -69.448 1.063 1.00 0.00 H ATOM 768 HG2 LYS A 48 51.232 -67.777 2.046 1.00 0.00 H ATOM 769 HG3 LYS A 48 50.341 -69.077 2.824 1.00 0.00 H ATOM 770 HD2 LYS A 48 53.309 -68.733 3.273 1.00 0.00 H ATOM 771 HD3 LYS A 48 52.135 -67.821 4.218 1.00 0.00 H ATOM 772 HE2 LYS A 48 51.045 -70.017 4.834 1.00 0.00 H ATOM 773 HE3 LYS A 48 52.398 -70.837 4.055 1.00 0.00 H ATOM 774 HZ1 LYS A 48 53.897 -69.991 5.596 1.00 0.00 H ATOM 775 HZ2 LYS A 48 52.549 -70.410 6.541 1.00 0.00 H ATOM 776 HZ3 LYS A 48 52.832 -68.786 6.132 1.00 0.00 H ATOM 777 N GLN A 49 51.969 -70.486 -1.807 1.00 8.89 N ATOM 778 CA GLN A 49 52.485 -71.455 -2.772 1.00 7.18 C ATOM 779 C GLN A 49 53.764 -72.058 -2.194 1.00 8.23 C ATOM 780 O GLN A 49 54.657 -71.330 -1.760 1.00 9.70 O ATOM 781 CB GLN A 49 52.751 -70.757 -4.109 1.00 11.67 C ATOM 782 CG GLN A 49 52.861 -71.796 -5.228 1.00 15.82 C ATOM 783 CD GLN A 49 53.126 -71.104 -6.561 1.00 20.21 C ATOM 784 OE1 GLN A 49 54.229 -71.194 -7.100 1.00 23.23 O ATOM 785 NE2 GLN A 49 52.173 -70.419 -7.131 1.00 20.67 N ATOM 786 H GLN A 49 52.152 -69.531 -1.944 1.00 0.00 H ATOM 787 HA GLN A 49 51.753 -72.239 -2.910 1.00 0.00 H ATOM 788 HB2 GLN A 49 51.930 -70.082 -4.300 1.00 0.00 H ATOM 789 HB3 GLN A 49 53.671 -70.194 -4.044 1.00 0.00 H ATOM 790 HG2 GLN A 49 53.673 -72.474 -5.009 1.00 0.00 H ATOM 791 HG3 GLN A 49 51.937 -72.352 -5.293 1.00 0.00 H ATOM 792 HE21 GLN A 49 51.294 -70.352 -6.703 1.00 0.00 H ATOM 793 HE22 GLN A 49 52.336 -69.972 -7.988 1.00 0.00 H ATOM 794 N LEU A 50 53.845 -73.387 -2.176 1.00 6.51 N ATOM 795 CA LEU A 50 55.020 -74.068 -1.629 1.00 7.41 C ATOM 796 C LEU A 50 56.112 -74.241 -2.690 1.00 8.27 C ATOM 797 O LEU A 50 55.828 -74.586 -3.837 1.00 8.34 O ATOM 798 CB LEU A 50 54.611 -75.440 -1.087 1.00 7.13 C ATOM 799 CG LEU A 50 53.422 -75.287 -0.133 1.00 7.53 C ATOM 800 CD1 LEU A 50 52.960 -76.672 0.335 1.00 8.14 C ATOM 801 CD2 LEU A 50 53.828 -74.438 1.081 1.00 9.11 C ATOM 802 H LEU A 50 53.099 -73.918 -2.522 1.00 0.00 H ATOM 803 HA LEU A 50 55.422 -73.491 -0.810 1.00 0.00 H ATOM 804 HB2 LEU A 50 54.338 -76.093 -1.904 1.00 0.00 H ATOM 805 HB3 LEU A 50 55.444 -75.867 -0.560 1.00 0.00 H ATOM 806 HG LEU A 50 52.617 -74.802 -0.664 1.00 0.00 H ATOM 807 HD11 LEU A 50 53.648 -77.050 1.077 1.00 0.00 H ATOM 808 HD12 LEU A 50 52.932 -77.349 -0.508 1.00 0.00 H ATOM 809 HD13 LEU A 50 51.973 -76.595 0.766 1.00 0.00 H ATOM 810 HD21 LEU A 50 53.161 -74.638 1.905 1.00 0.00 H ATOM 811 HD22 LEU A 50 53.771 -73.391 0.824 1.00 0.00 H ATOM 812 HD23 LEU A 50 54.837 -74.682 1.372 1.00 0.00 H ATOM 813 N GLU A 51 57.367 -73.980 -2.296 1.00 9.43 N ATOM 814 CA GLU A 51 58.498 -74.093 -3.231 1.00 11.90 C ATOM 815 C GLU A 51 59.129 -75.487 -3.204 1.00 11.49 C ATOM 816 O GLU A 51 59.082 -76.185 -2.193 1.00 9.88 O ATOM 817 CB GLU A 51 59.556 -73.033 -2.919 1.00 16.56 C ATOM 818 CG GLU A 51 59.016 -71.650 -3.290 1.00 26.06 C ATOM 819 CD GLU A 51 59.982 -70.566 -2.823 1.00 29.86 C ATOM 820 OE1 GLU A 51 61.078 -70.912 -2.414 1.00 32.13 O ATOM 821 OE2 GLU A 51 59.612 -69.405 -2.882 1.00 33.44 O ATOM 822 H GLU A 51 57.533 -73.689 -1.377 1.00 0.00 H ATOM 823 HA GLU A 51 58.123 -73.928 -4.232 1.00 0.00 H ATOM 824 HB2 GLU A 51 59.796 -73.067 -1.867 1.00 0.00 H ATOM 825 HB3 GLU A 51 60.443 -73.231 -3.501 1.00 0.00 H ATOM 826 HG2 GLU A 51 58.914 -71.600 -4.365 1.00 0.00 H ATOM 827 HG3 GLU A 51 58.049 -71.491 -2.836 1.00 0.00 H ATOM 828 N ASP A 52 59.679 -75.887 -4.356 1.00 12.71 N ATOM 829 CA ASP A 52 60.277 -77.217 -4.505 1.00 16.56 C ATOM 830 C ASP A 52 61.560 -77.411 -3.680 1.00 15.83 C ATOM 831 O ASP A 52 61.958 -78.548 -3.427 1.00 17.21 O ATOM 832 CB ASP A 52 60.559 -77.484 -5.983 1.00 21.05 C ATOM 833 CG ASP A 52 59.242 -77.628 -6.733 1.00 25.12 C ATOM 834 OD1 ASP A 52 58.224 -77.277 -6.163 1.00 28.37 O ATOM 835 OD2 ASP A 52 59.271 -78.087 -7.863 1.00 25.82 O ATOM 836 H ASP A 52 59.657 -75.299 -5.133 1.00 0.00 H ATOM 837 HA ASP A 52 59.577 -77.948 -4.160 1.00 0.00 H ATOM 838 HB2 ASP A 52 61.123 -76.671 -6.407 1.00 0.00 H ATOM 839 HB3 ASP A 52 61.114 -78.397 -6.076 1.00 0.00 H ATOM 840 N GLY A 53 62.216 -76.329 -3.272 1.00 15.00 N ATOM 841 CA GLY A 53 63.461 -76.445 -2.489 1.00 11.77 C ATOM 842 C GLY A 53 63.224 -76.377 -0.972 1.00 11.10 C ATOM 843 O GLY A 53 64.182 -76.362 -0.198 1.00 11.25 O ATOM 844 H GLY A 53 61.871 -75.441 -3.502 1.00 0.00 H ATOM 845 HA2 GLY A 53 63.942 -77.388 -2.717 1.00 0.00 H ATOM 846 HA3 GLY A 53 64.117 -75.640 -2.782 1.00 0.00 H ATOM 847 N ARG A 54 61.966 -76.337 -0.549 1.00 8.53 N ATOM 848 CA ARG A 54 61.643 -76.270 0.893 1.00 9.05 C ATOM 849 C ARG A 54 60.997 -77.578 1.387 1.00 8.96 C ATOM 850 O ARG A 54 60.556 -78.397 0.581 1.00 11.60 O ATOM 851 CB ARG A 54 60.669 -75.120 1.115 1.00 7.97 C ATOM 852 CG ARG A 54 61.307 -73.783 0.712 1.00 9.62 C ATOM 853 CD ARG A 54 62.146 -73.194 1.848 1.00 12.20 C ATOM 854 NE ARG A 54 61.280 -72.747 2.935 1.00 18.23 N ATOM 855 CZ ARG A 54 60.716 -71.541 2.914 1.00 22.08 C ATOM 856 NH1 ARG A 54 61.448 -70.483 2.694 1.00 25.50 N ATOM 857 NH2 ARG A 54 59.432 -71.415 3.115 1.00 23.38 N ATOM 858 H ARG A 54 61.232 -76.355 -1.204 1.00 0.00 H ATOM 859 HA ARG A 54 62.543 -76.097 1.462 1.00 0.00 H ATOM 860 HB2 ARG A 54 59.798 -75.291 0.504 1.00 0.00 H ATOM 861 HB3 ARG A 54 60.381 -75.085 2.155 1.00 0.00 H ATOM 862 HG2 ARG A 54 61.910 -73.908 -0.179 1.00 0.00 H ATOM 863 HG3 ARG A 54 60.539 -73.088 0.411 1.00 0.00 H ATOM 864 HD2 ARG A 54 62.828 -73.943 2.218 1.00 0.00 H ATOM 865 HD3 ARG A 54 62.715 -72.356 1.472 1.00 0.00 H ATOM 866 HE ARG A 54 61.111 -73.344 3.693 1.00 0.00 H ATOM 867 HH11 ARG A 54 62.431 -70.579 2.541 1.00 0.00 H ATOM 868 HH12 ARG A 54 61.025 -69.577 2.676 1.00 0.00 H ATOM 869 HH21 ARG A 54 58.870 -72.225 3.284 1.00 0.00 H ATOM 870 HH22 ARG A 54 59.009 -70.508 3.097 1.00 0.00 H ATOM 871 N THR A 55 60.940 -77.767 2.726 1.00 9.05 N ATOM 872 CA THR A 55 60.329 -78.976 3.320 1.00 9.03 C ATOM 873 C THR A 55 58.985 -78.668 3.984 1.00 8.15 C ATOM 874 O THR A 55 58.636 -77.513 4.223 1.00 5.91 O ATOM 875 CB THR A 55 61.213 -79.600 4.408 1.00 11.15 C ATOM 876 OG1 THR A 55 61.385 -78.678 5.475 1.00 11.95 O ATOM 877 CG2 THR A 55 62.580 -79.985 3.831 1.00 11.71 C ATOM 878 H THR A 55 61.304 -77.078 3.316 1.00 0.00 H ATOM 879 HA THR A 55 60.169 -79.708 2.556 1.00 0.00 H ATOM 880 HB THR A 55 60.725 -80.492 4.769 1.00 0.00 H ATOM 881 HG1 THR A 55 60.980 -79.054 6.260 1.00 0.00 H ATOM 882 HG21 THR A 55 63.213 -79.112 3.791 1.00 0.00 H ATOM 883 HG22 THR A 55 62.454 -80.387 2.836 1.00 0.00 H ATOM 884 HG23 THR A 55 63.038 -80.734 4.466 1.00 0.00 H ATOM 885 N LEU A 56 58.256 -79.744 4.304 1.00 6.91 N ATOM 886 CA LEU A 56 56.955 -79.620 4.975 1.00 8.29 C ATOM 887 C LEU A 56 57.102 -78.915 6.324 1.00 8.05 C ATOM 888 O LEU A 56 56.267 -78.082 6.678 1.00 10.17 O ATOM 889 CB LEU A 56 56.332 -81.003 5.224 1.00 6.60 C ATOM 890 CG LEU A 56 56.069 -81.737 3.904 1.00 7.73 C ATOM 891 CD1 LEU A 56 55.610 -83.165 4.218 1.00 9.85 C ATOM 892 CD2 LEU A 56 54.971 -81.021 3.106 1.00 8.64 C ATOM 893 H LEU A 56 58.604 -80.636 4.075 1.00 0.00 H ATOM 894 HA LEU A 56 56.282 -79.039 4.375 1.00 0.00 H ATOM 895 HB2 LEU A 56 57.010 -81.593 5.823 1.00 0.00 H ATOM 896 HB3 LEU A 56 55.400 -80.882 5.756 1.00 0.00 H ATOM 897 HG LEU A 56 56.984 -81.781 3.332 1.00 0.00 H ATOM 898 HD11 LEU A 56 56.358 -83.660 4.819 1.00 0.00 H ATOM 899 HD12 LEU A 56 55.472 -83.709 3.295 1.00 0.00 H ATOM 900 HD13 LEU A 56 54.676 -83.132 4.760 1.00 0.00 H ATOM 901 HD21 LEU A 56 55.381 -80.157 2.618 1.00 0.00 H ATOM 902 HD22 LEU A 56 54.182 -80.712 3.774 1.00 0.00 H ATOM 903 HD23 LEU A 56 54.567 -81.692 2.363 1.00 0.00 H ATOM 904 N SER A 57 58.143 -79.254 7.094 1.00 8.92 N ATOM 905 CA SER A 57 58.315 -78.629 8.406 1.00 9.00 C ATOM 906 C SER A 57 58.484 -77.115 8.300 1.00 9.44 C ATOM 907 O SER A 57 58.080 -76.379 9.200 1.00 10.91 O ATOM 908 CB SER A 57 59.492 -79.229 9.178 1.00 10.32 C ATOM 909 OG SER A 57 59.239 -80.595 9.454 1.00 13.59 O ATOM 910 H SER A 57 58.772 -79.936 6.804 1.00 0.00 H ATOM 911 HA SER A 57 57.409 -78.805 8.964 1.00 0.00 H ATOM 912 HB2 SER A 57 60.389 -79.149 8.588 1.00 0.00 H ATOM 913 HB3 SER A 57 59.623 -78.680 10.099 1.00 0.00 H ATOM 914 HG SER A 57 59.694 -80.822 10.267 1.00 0.00 H ATOM 915 N ASP A 58 59.081 -76.655 7.218 1.00 9.11 N ATOM 916 CA ASP A 58 59.294 -75.222 7.038 1.00 7.91 C ATOM 917 C ASP A 58 57.961 -74.474 7.002 1.00 9.12 C ATOM 918 O ASP A 58 57.891 -73.303 7.375 1.00 8.61 O ATOM 919 CB ASP A 58 60.065 -74.970 5.740 1.00 8.41 C ATOM 920 CG ASP A 58 61.504 -75.455 5.886 1.00 11.50 C ATOM 921 OD1 ASP A 58 61.948 -75.598 7.013 1.00 10.05 O ATOM 922 OD2 ASP A 58 62.139 -75.677 4.869 1.00 11.70 O ATOM 923 H ASP A 58 59.395 -77.284 6.530 1.00 0.00 H ATOM 924 HA ASP A 58 59.879 -74.851 7.865 1.00 0.00 H ATOM 925 HB2 ASP A 58 59.588 -75.492 4.925 1.00 0.00 H ATOM 926 HB3 ASP A 58 60.068 -73.915 5.512 1.00 0.00 H ATOM 927 N TYR A 59 56.902 -75.154 6.551 1.00 7.97 N ATOM 928 CA TYR A 59 55.571 -74.537 6.471 1.00 8.45 C ATOM 929 C TYR A 59 54.684 -74.937 7.651 1.00 10.98 C ATOM 930 O TYR A 59 53.468 -74.748 7.612 1.00 12.95 O ATOM 931 CB TYR A 59 54.863 -74.940 5.178 1.00 7.94 C ATOM 932 CG TYR A 59 55.543 -74.279 4.012 1.00 6.91 C ATOM 933 CD1 TYR A 59 55.126 -73.012 3.585 1.00 6.98 C ATOM 934 CD2 TYR A 59 56.591 -74.928 3.361 1.00 4.59 C ATOM 935 CE1 TYR A 59 55.762 -72.396 2.502 1.00 6.52 C ATOM 936 CE2 TYR A 59 57.226 -74.314 2.282 1.00 5.39 C ATOM 937 CZ TYR A 59 56.814 -73.047 1.850 1.00 6.76 C ATOM 938 OH TYR A 59 57.444 -72.442 0.781 1.00 7.63 O ATOM 939 H TYR A 59 57.013 -76.089 6.277 1.00 0.00 H ATOM 940 HA TYR A 59 55.680 -73.462 6.493 1.00 0.00 H ATOM 941 HB2 TYR A 59 54.910 -76.012 5.057 1.00 0.00 H ATOM 942 HB3 TYR A 59 53.831 -74.626 5.218 1.00 0.00 H ATOM 943 HD1 TYR A 59 54.313 -72.512 4.091 1.00 0.00 H ATOM 944 HD2 TYR A 59 56.911 -75.905 3.692 1.00 0.00 H ATOM 945 HE1 TYR A 59 55.441 -71.419 2.171 1.00 0.00 H ATOM 946 HE2 TYR A 59 58.029 -74.818 1.782 1.00 0.00 H ATOM 947 HH TYR A 59 57.746 -73.131 0.185 1.00 0.00 H ATOM 948 N ASN A 60 55.297 -75.490 8.701 1.00 12.38 N ATOM 949 CA ASN A 60 54.581 -75.922 9.898 1.00 13.94 C ATOM 950 C ASN A 60 53.378 -76.798 9.558 1.00 14.16 C ATOM 951 O ASN A 60 52.330 -76.698 10.196 1.00 14.26 O ATOM 952 CB ASN A 60 54.122 -74.716 10.721 1.00 19.23 C ATOM 953 CG ASN A 60 55.327 -73.908 11.193 1.00 22.65 C ATOM 954 OD1 ASN A 60 55.416 -72.710 10.925 1.00 25.45 O ATOM 955 ND2 ASN A 60 56.260 -74.494 11.894 1.00 24.09 N ATOM 956 H ASN A 60 56.262 -75.617 8.670 1.00 0.00 H ATOM 957 HA ASN A 60 55.264 -76.503 10.497 1.00 0.00 H ATOM 958 HB2 ASN A 60 53.487 -74.088 10.112 1.00 0.00 H ATOM 959 HB3 ASN A 60 53.566 -75.061 11.579 1.00 0.00 H ATOM 960 HD21 ASN A 60 56.183 -75.446 12.114 1.00 0.00 H ATOM 961 HD22 ASN A 60 57.036 -73.980 12.202 1.00 0.00 H ATOM 962 N ILE A 61 53.541 -77.677 8.574 1.00 11.08 N ATOM 963 CA ILE A 61 52.461 -78.585 8.195 1.00 11.78 C ATOM 964 C ILE A 61 52.468 -79.764 9.168 1.00 13.74 C ATOM 965 O ILE A 61 53.490 -80.427 9.346 1.00 14.60 O ATOM 966 CB ILE A 61 52.651 -79.020 6.735 1.00 11.80 C ATOM 967 CG1 ILE A 61 52.508 -77.784 5.845 1.00 11.56 C ATOM 968 CG2 ILE A 61 51.588 -80.046 6.341 1.00 13.29 C ATOM 969 CD1 ILE A 61 52.902 -78.114 4.402 1.00 11.42 C ATOM 970 H ILE A 61 54.409 -77.738 8.120 1.00 0.00 H ATOM 971 HA ILE A 61 51.517 -78.068 8.300 1.00 0.00 H ATOM 972 HB ILE A 61 53.635 -79.446 6.613 1.00 0.00 H ATOM 973 HG12 ILE A 61 51.482 -77.446 5.868 1.00 0.00 H ATOM 974 HG13 ILE A 61 53.147 -76.999 6.218 1.00 0.00 H ATOM 975 HG21 ILE A 61 50.615 -79.589 6.409 1.00 0.00 H ATOM 976 HG22 ILE A 61 51.636 -80.897 7.004 1.00 0.00 H ATOM 977 HG23 ILE A 61 51.762 -80.372 5.326 1.00 0.00 H ATOM 978 HD11 ILE A 61 52.403 -79.019 4.090 1.00 0.00 H ATOM 979 HD12 ILE A 61 53.971 -78.255 4.345 1.00 0.00 H ATOM 980 HD13 ILE A 61 52.611 -77.300 3.754 1.00 0.00 H ATOM 981 N GLN A 62 51.328 -79.987 9.838 1.00 13.97 N ATOM 982 CA GLN A 62 51.198 -81.046 10.848 1.00 15.52 C ATOM 983 C GLN A 62 50.323 -82.205 10.363 1.00 13.94 C ATOM 984 O GLN A 62 49.685 -82.128 9.313 1.00 12.15 O ATOM 985 CB GLN A 62 50.582 -80.434 12.107 1.00 19.53 C ATOM 986 CG GLN A 62 51.553 -79.420 12.719 1.00 26.38 C ATOM 987 CD GLN A 62 52.799 -80.133 13.236 1.00 30.61 C ATOM 988 OE1 GLN A 62 52.702 -81.224 13.797 1.00 33.23 O ATOM 989 NE2 GLN A 62 53.971 -79.578 13.083 1.00 32.71 N ATOM 990 H GLN A 62 50.562 -79.400 9.671 1.00 0.00 H ATOM 991 HA GLN A 62 52.180 -81.430 11.080 1.00 0.00 H ATOM 992 HB2 GLN A 62 49.657 -79.937 11.853 1.00 0.00 H ATOM 993 HB3 GLN A 62 50.380 -81.217 12.823 1.00 0.00 H ATOM 994 HG2 GLN A 62 51.835 -78.699 11.966 1.00 0.00 H ATOM 995 HG3 GLN A 62 51.068 -78.913 13.540 1.00 0.00 H ATOM 996 HE21 GLN A 62 54.047 -78.709 12.638 1.00 0.00 H ATOM 997 HE22 GLN A 62 54.774 -80.032 13.415 1.00 0.00 H ATOM 998 N LYS A 63 50.335 -83.289 11.142 1.00 11.73 N ATOM 999 CA LYS A 63 49.561 -84.469 10.759 1.00 11.97 C ATOM 1000 C LYS A 63 48.110 -84.108 10.449 1.00 10.41 C ATOM 1001 O LYS A 63 47.512 -83.248 11.097 1.00 9.59 O ATOM 1002 CB LYS A 63 49.569 -85.561 11.833 1.00 13.73 C ATOM 1003 CG LYS A 63 49.007 -85.002 13.142 1.00 16.98 C ATOM 1004 CD LYS A 63 49.044 -86.092 14.215 1.00 20.19 C ATOM 1005 CE LYS A 63 48.318 -85.601 15.469 1.00 23.42 C ATOM 1006 NZ LYS A 63 48.257 -86.702 16.471 1.00 25.97 N ATOM 1007 H LYS A 63 50.895 -83.300 11.943 1.00 0.00 H ATOM 1008 HA LYS A 63 50.008 -84.889 9.869 1.00 0.00 H ATOM 1009 HB2 LYS A 63 48.959 -86.390 11.505 1.00 0.00 H ATOM 1010 HB3 LYS A 63 50.580 -85.901 11.999 1.00 0.00 H ATOM 1011 HG2 LYS A 63 49.605 -84.160 13.460 1.00 0.00 H ATOM 1012 HG3 LYS A 63 47.987 -84.684 12.991 1.00 0.00 H ATOM 1013 HD2 LYS A 63 48.557 -86.981 13.841 1.00 0.00 H ATOM 1014 HD3 LYS A 63 50.070 -86.320 14.462 1.00 0.00 H ATOM 1015 HE2 LYS A 63 48.852 -84.762 15.889 1.00 0.00 H ATOM 1016 HE3 LYS A 63 47.316 -85.297 15.209 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 47.467 -87.336 16.241 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 48.115 -86.299 17.420 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 49.147 -87.240 16.452 1.00 0.00 H ATOM 1020 N GLU A 64 47.571 -84.771 9.430 1.00 10.04 N ATOM 1021 CA GLU A 64 46.201 -84.548 8.972 1.00 10.94 C ATOM 1022 C GLU A 64 46.003 -83.164 8.367 1.00 9.74 C ATOM 1023 O GLU A 64 44.870 -82.695 8.254 1.00 9.42 O ATOM 1024 CB GLU A 64 45.135 -84.760 10.049 1.00 18.31 C ATOM 1025 CG GLU A 64 45.155 -86.219 10.508 1.00 24.16 C ATOM 1026 CD GLU A 64 43.900 -86.518 11.321 1.00 29.00 C ATOM 1027 OE1 GLU A 64 43.870 -86.151 12.485 1.00 31.72 O ATOM 1028 OE2 GLU A 64 42.987 -87.110 10.769 1.00 32.61 O ATOM 1029 H GLU A 64 48.121 -85.429 8.956 1.00 0.00 H ATOM 1030 HA GLU A 64 45.996 -85.222 8.154 1.00 0.00 H ATOM 1031 HB2 GLU A 64 45.338 -84.111 10.887 1.00 0.00 H ATOM 1032 HB3 GLU A 64 44.160 -84.528 9.647 1.00 0.00 H ATOM 1033 HG2 GLU A 64 45.180 -86.857 9.639 1.00 0.00 H ATOM 1034 HG3 GLU A 64 46.022 -86.398 11.127 1.00 0.00 H ATOM 1035 N SER A 65 47.076 -82.540 7.907 1.00 6.85 N ATOM 1036 CA SER A 65 46.973 -81.253 7.236 1.00 6.90 C ATOM 1037 C SER A 65 46.476 -81.501 5.820 1.00 4.72 C ATOM 1038 O SER A 65 46.761 -82.543 5.227 1.00 3.91 O ATOM 1039 CB SER A 65 48.331 -80.561 7.207 1.00 7.28 C ATOM 1040 OG SER A 65 48.660 -80.104 8.513 1.00 10.56 O ATOM 1041 H SER A 65 47.948 -82.975 7.998 1.00 0.00 H ATOM 1042 HA SER A 65 46.259 -80.621 7.744 1.00 0.00 H ATOM 1043 HB2 SER A 65 49.081 -81.265 6.883 1.00 0.00 H ATOM 1044 HB3 SER A 65 48.294 -79.734 6.512 1.00 0.00 H ATOM 1045 HG SER A 65 47.959 -79.518 8.807 1.00 0.00 H ATOM 1046 N THR A 66 45.736 -80.533 5.271 1.00 4.48 N ATOM 1047 CA THR A 66 45.206 -80.643 3.914 1.00 3.80 C ATOM 1048 C THR A 66 45.919 -79.657 2.992 1.00 4.60 C ATOM 1049 O THR A 66 45.946 -78.453 3.243 1.00 5.33 O ATOM 1050 CB THR A 66 43.703 -80.348 3.902 1.00 2.85 C ATOM 1051 OG1 THR A 66 43.031 -81.282 4.734 1.00 2.15 O ATOM 1052 CG2 THR A 66 43.165 -80.450 2.473 1.00 3.40 C ATOM 1053 H THR A 66 45.547 -79.724 5.785 1.00 0.00 H ATOM 1054 HA THR A 66 45.369 -81.646 3.535 1.00 0.00 H ATOM 1055 HB THR A 66 43.533 -79.348 4.272 1.00 0.00 H ATOM 1056 HG1 THR A 66 42.890 -80.870 5.589 1.00 0.00 H ATOM 1057 HG21 THR A 66 43.607 -81.303 1.977 1.00 0.00 H ATOM 1058 HG22 THR A 66 43.414 -79.550 1.931 1.00 0.00 H ATOM 1059 HG23 THR A 66 42.092 -80.567 2.501 1.00 0.00 H ATOM 1060 N LEU A 67 46.458 -80.191 1.900 1.00 4.17 N ATOM 1061 CA LEU A 67 47.143 -79.398 0.883 1.00 3.85 C ATOM 1062 C LEU A 67 46.198 -79.262 -0.302 1.00 3.80 C ATOM 1063 O LEU A 67 45.308 -80.088 -0.502 1.00 5.54 O ATOM 1064 CB LEU A 67 48.435 -80.123 0.447 1.00 7.18 C ATOM 1065 CG LEU A 67 49.631 -79.633 1.260 1.00 9.67 C ATOM 1066 CD1 LEU A 67 49.419 -79.919 2.747 1.00 8.12 C ATOM 1067 CD2 LEU A 67 50.899 -80.340 0.775 1.00 11.66 C ATOM 1068 H LEU A 67 46.365 -81.152 1.747 1.00 0.00 H ATOM 1069 HA LEU A 67 47.369 -78.414 1.273 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.313 -81.182 0.606 1.00 0.00 H ATOM 1071 HB3 LEU A 67 48.624 -79.940 -0.603 1.00 0.00 H ATOM 1072 HG LEU A 67 49.741 -78.581 1.107 1.00 0.00 H ATOM 1073 HD11 LEU A 67 50.260 -79.541 3.308 1.00 0.00 H ATOM 1074 HD12 LEU A 67 49.335 -80.985 2.900 1.00 0.00 H ATOM 1075 HD13 LEU A 67 48.516 -79.434 3.085 1.00 0.00 H ATOM 1076 HD21 LEU A 67 51.747 -79.986 1.342 1.00 0.00 H ATOM 1077 HD22 LEU A 67 51.051 -80.124 -0.272 1.00 0.00 H ATOM 1078 HD23 LEU A 67 50.794 -81.404 0.910 1.00 0.00 H ATOM 1079 N HIS A 68 46.408 -78.214 -1.101 1.00 2.94 N ATOM 1080 CA HIS A 68 45.595 -77.965 -2.287 1.00 4.17 C ATOM 1081 C HIS A 68 46.481 -78.084 -3.519 1.00 5.32 C ATOM 1082 O HIS A 68 47.560 -77.496 -3.571 1.00 7.70 O ATOM 1083 CB HIS A 68 44.999 -76.557 -2.231 1.00 5.57 C ATOM 1084 CG HIS A 68 44.021 -76.454 -1.098 1.00 9.95 C ATOM 1085 ND1 HIS A 68 44.403 -76.010 0.156 1.00 13.74 N ATOM 1086 CD2 HIS A 68 42.678 -76.722 -1.010 1.00 12.79 C ATOM 1087 CE1 HIS A 68 43.313 -76.021 0.939 1.00 14.75 C ATOM 1088 NE2 HIS A 68 42.232 -76.447 0.280 1.00 16.30 N ATOM 1089 H HIS A 68 47.135 -77.593 -0.897 1.00 0.00 H ATOM 1090 HA HIS A 68 44.800 -78.697 -2.343 1.00 0.00 H ATOM 1091 HB2 HIS A 68 45.795 -75.846 -2.073 1.00 0.00 H ATOM 1092 HB3 HIS A 68 44.508 -76.331 -3.164 1.00 0.00 H ATOM 1093 HD1 HIS A 68 45.305 -75.737 0.424 1.00 0.00 H ATOM 1094 HD2 HIS A 68 42.062 -77.091 -1.817 1.00 0.00 H ATOM 1095 HE1 HIS A 68 43.311 -75.715 1.972 1.00 0.00 H ATOM 1096 N LEU A 69 46.026 -78.842 -4.513 1.00 5.29 N ATOM 1097 CA LEU A 69 46.794 -79.025 -5.746 1.00 3.97 C ATOM 1098 C LEU A 69 46.149 -78.230 -6.872 1.00 5.07 C ATOM 1099 O LEU A 69 44.937 -78.297 -7.076 1.00 4.34 O ATOM 1100 CB LEU A 69 46.832 -80.514 -6.128 1.00 6.08 C ATOM 1101 CG LEU A 69 47.480 -80.730 -7.500 1.00 7.37 C ATOM 1102 CD1 LEU A 69 48.902 -80.169 -7.513 1.00 6.87 C ATOM 1103 CD2 LEU A 69 47.527 -82.232 -7.792 1.00 9.96 C ATOM 1104 H LEU A 69 45.161 -79.287 -4.419 1.00 0.00 H ATOM 1105 HA LEU A 69 47.803 -78.666 -5.607 1.00 0.00 H ATOM 1106 HB2 LEU A 69 47.380 -81.055 -5.375 1.00 0.00 H ATOM 1107 HB3 LEU A 69 45.821 -80.896 -6.157 1.00 0.00 H ATOM 1108 HG LEU A 69 46.893 -80.242 -8.255 1.00 0.00 H ATOM 1109 HD11 LEU A 69 48.868 -79.095 -7.598 1.00 0.00 H ATOM 1110 HD12 LEU A 69 49.436 -80.573 -8.355 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.408 -80.446 -6.604 1.00 0.00 H ATOM 1112 HD21 LEU A 69 48.222 -82.708 -7.117 1.00 0.00 H ATOM 1113 HD22 LEU A 69 47.848 -82.391 -8.811 1.00 0.00 H ATOM 1114 HD23 LEU A 69 46.543 -82.656 -7.654 1.00 0.00 H ATOM 1115 N VAL A 70 46.978 -77.485 -7.626 1.00 4.29 N ATOM 1116 CA VAL A 70 46.545 -76.677 -8.762 1.00 6.26 C ATOM 1117 C VAL A 70 47.274 -77.184 -9.998 1.00 9.22 C ATOM 1118 O VAL A 70 48.490 -77.364 -10.000 1.00 9.36 O ATOM 1119 CB VAL A 70 46.874 -75.208 -8.477 1.00 8.69 C ATOM 1120 CG1 VAL A 70 47.044 -74.404 -9.772 1.00 9.76 C ATOM 1121 CG2 VAL A 70 45.767 -74.579 -7.642 1.00 8.54 C ATOM 1122 H VAL A 70 47.927 -77.485 -7.422 1.00 0.00 H ATOM 1123 HA VAL A 70 45.491 -76.806 -8.910 1.00 0.00 H ATOM 1124 HB VAL A 70 47.770 -75.187 -7.901 1.00 0.00 H ATOM 1125 HG11 VAL A 70 47.062 -73.348 -9.542 1.00 0.00 H ATOM 1126 HG12 VAL A 70 46.219 -74.612 -10.436 1.00 0.00 H ATOM 1127 HG13 VAL A 70 47.970 -74.682 -10.252 1.00 0.00 H ATOM 1128 HG21 VAL A 70 46.129 -73.650 -7.227 1.00 0.00 H ATOM 1129 HG22 VAL A 70 45.500 -75.251 -6.842 1.00 0.00 H ATOM 1130 HG23 VAL A 70 44.907 -74.389 -8.263 1.00 0.00 H ATOM 1131 N LEU A 71 46.495 -77.429 -11.032 1.00 12.71 N ATOM 1132 CA LEU A 71 47.012 -77.944 -12.301 1.00 16.06 C ATOM 1133 C LEU A 71 47.153 -76.823 -13.329 1.00 18.09 C ATOM 1134 O LEU A 71 46.218 -76.056 -13.557 1.00 19.26 O ATOM 1135 CB LEU A 71 46.056 -79.010 -12.847 1.00 17.10 C ATOM 1136 CG LEU A 71 45.909 -80.158 -11.835 1.00 19.37 C ATOM 1137 CD1 LEU A 71 44.921 -81.190 -12.387 1.00 17.51 C ATOM 1138 CD2 LEU A 71 47.271 -80.831 -11.584 1.00 19.57 C ATOM 1139 H LEU A 71 45.539 -77.265 -10.935 1.00 0.00 H ATOM 1140 HA LEU A 71 47.982 -78.391 -12.143 1.00 0.00 H ATOM 1141 HB2 LEU A 71 45.089 -78.564 -13.027 1.00 0.00 H ATOM 1142 HB3 LEU A 71 46.448 -79.400 -13.774 1.00 0.00 H ATOM 1143 HG LEU A 71 45.526 -79.763 -10.905 1.00 0.00 H ATOM 1144 HD11 LEU A 71 44.614 -81.855 -11.592 1.00 0.00 H ATOM 1145 HD12 LEU A 71 45.398 -81.761 -13.170 1.00 0.00 H ATOM 1146 HD13 LEU A 71 44.054 -80.684 -12.787 1.00 0.00 H ATOM 1147 HD21 LEU A 71 47.809 -80.281 -10.826 1.00 0.00 H ATOM 1148 HD22 LEU A 71 47.848 -80.843 -12.497 1.00 0.00 H ATOM 1149 HD23 LEU A 71 47.120 -81.847 -11.244 1.00 0.00 H ATOM 1150 N ARG A 72 48.328 -76.744 -13.956 1.00 21.47 N ATOM 1151 CA ARG A 72 48.595 -75.726 -14.977 1.00 25.83 C ATOM 1152 C ARG A 72 48.659 -76.392 -16.355 1.00 27.74 C ATOM 1153 O ARG A 72 49.342 -77.401 -16.527 1.00 30.65 O ATOM 1154 CB ARG A 72 49.923 -75.027 -14.670 1.00 28.49 C ATOM 1155 CG ARG A 72 50.172 -73.921 -15.696 1.00 31.79 C ATOM 1156 CD ARG A 72 51.496 -73.227 -15.387 1.00 34.05 C ATOM 1157 NE ARG A 72 51.743 -72.166 -16.362 1.00 35.08 N ATOM 1158 CZ ARG A 72 52.412 -71.063 -16.036 1.00 34.67 C ATOM 1159 NH1 ARG A 72 53.283 -71.092 -15.065 1.00 34.97 N ATOM 1160 NH2 ARG A 72 52.194 -69.952 -16.686 1.00 35.02 N ATOM 1161 H ARG A 72 49.030 -77.392 -13.735 1.00 0.00 H ATOM 1162 HA ARG A 72 47.804 -74.989 -14.973 1.00 0.00 H ATOM 1163 HB2 ARG A 72 49.882 -74.597 -13.680 1.00 0.00 H ATOM 1164 HB3 ARG A 72 50.727 -75.746 -14.718 1.00 0.00 H ATOM 1165 HG2 ARG A 72 50.215 -74.347 -16.684 1.00 0.00 H ATOM 1166 HG3 ARG A 72 49.370 -73.199 -15.649 1.00 0.00 H ATOM 1167 HD2 ARG A 72 51.450 -72.804 -14.394 1.00 0.00 H ATOM 1168 HD3 ARG A 72 52.296 -73.952 -15.429 1.00 0.00 H ATOM 1169 HE ARG A 72 51.410 -72.270 -17.278 1.00 0.00 H ATOM 1170 HH11 ARG A 72 53.449 -71.943 -14.567 1.00 0.00 H ATOM 1171 HH12 ARG A 72 53.784 -70.263 -14.819 1.00 0.00 H ATOM 1172 HH21 ARG A 72 51.525 -69.930 -17.429 1.00 0.00 H ATOM 1173 HH22 ARG A 72 52.697 -69.123 -16.441 1.00 0.00 H ATOM 1174 N LEU A 73 47.925 -75.843 -17.330 0.45 28.93 N ATOM 1175 CA LEU A 73 47.892 -76.422 -18.683 0.45 30.76 C ATOM 1176 C LEU A 73 48.790 -75.659 -19.654 0.45 32.18 C ATOM 1177 O LEU A 73 48.494 -75.574 -20.846 0.45 32.31 O ATOM 1178 CB LEU A 73 46.456 -76.420 -19.224 0.45 30.53 C ATOM 1179 CG LEU A 73 45.600 -77.462 -18.482 0.45 30.16 C ATOM 1180 CD1 LEU A 73 45.226 -76.951 -17.083 0.45 29.57 C ATOM 1181 CD2 LEU A 73 44.321 -77.722 -19.284 0.45 29.11 C ATOM 1182 H LEU A 73 47.383 -75.050 -17.135 1.00 0.00 H ATOM 1183 HA LEU A 73 48.242 -77.441 -18.637 1.00 0.00 H ATOM 1184 HB2 LEU A 73 46.026 -75.438 -19.096 1.00 0.00 H ATOM 1185 HB3 LEU A 73 46.475 -76.664 -20.277 1.00 0.00 H ATOM 1186 HG LEU A 73 46.155 -78.384 -18.388 1.00 0.00 H ATOM 1187 HD11 LEU A 73 46.078 -77.040 -16.427 1.00 0.00 H ATOM 1188 HD12 LEU A 73 44.412 -77.542 -16.691 1.00 0.00 H ATOM 1189 HD13 LEU A 73 44.921 -75.917 -17.140 1.00 0.00 H ATOM 1190 HD21 LEU A 73 43.745 -76.811 -19.349 1.00 0.00 H ATOM 1191 HD22 LEU A 73 43.735 -78.484 -18.792 1.00 0.00 H ATOM 1192 HD23 LEU A 73 44.581 -78.055 -20.279 1.00 0.00 H ATOM 1193 N ARG A 74 49.882 -75.115 -19.146 0.45 33.82 N ATOM 1194 CA ARG A 74 50.813 -74.369 -19.990 0.45 35.33 C ATOM 1195 C ARG A 74 52.177 -74.257 -19.315 0.45 36.22 C ATOM 1196 O ARG A 74 52.291 -74.412 -18.099 0.45 36.70 O ATOM 1197 CB ARG A 74 50.245 -72.973 -20.267 0.45 36.91 C ATOM 1198 CG ARG A 74 51.255 -72.143 -21.064 0.45 38.62 C ATOM 1199 CD ARG A 74 50.587 -70.855 -21.546 0.45 39.75 C ATOM 1200 NE ARG A 74 51.585 -69.941 -22.101 0.45 41.13 N ATOM 1201 CZ ARG A 74 52.127 -68.973 -21.365 0.45 41.91 C ATOM 1202 NH1 ARG A 74 51.463 -67.872 -21.143 0.45 41.93 N ATOM 1203 NH2 ARG A 74 53.323 -69.124 -20.866 0.45 42.75 N ATOM 1204 H ARG A 74 50.071 -75.223 -18.195 1.00 0.00 H ATOM 1205 HA ARG A 74 50.930 -74.889 -20.929 1.00 0.00 H ATOM 1206 HB2 ARG A 74 49.330 -73.065 -20.834 1.00 0.00 H ATOM 1207 HB3 ARG A 74 50.037 -72.479 -19.330 1.00 0.00 H ATOM 1208 HG2 ARG A 74 52.094 -71.895 -20.431 1.00 0.00 H ATOM 1209 HG3 ARG A 74 51.599 -72.710 -21.916 1.00 0.00 H ATOM 1210 HD2 ARG A 74 49.862 -71.095 -22.309 1.00 0.00 H ATOM 1211 HD3 ARG A 74 50.082 -70.383 -20.714 1.00 0.00 H ATOM 1212 HE ARG A 74 51.861 -70.044 -23.037 1.00 0.00 H ATOM 1213 HH11 ARG A 74 50.546 -67.755 -21.524 1.00 0.00 H ATOM 1214 HH12 ARG A 74 51.871 -67.145 -20.591 1.00 0.00 H ATOM 1215 HH21 ARG A 74 53.833 -69.967 -21.035 1.00 0.00 H ATOM 1216 HH22 ARG A 74 53.729 -68.397 -20.311 1.00 0.00 H ATOM 1217 N GLY A 75 53.209 -73.981 -20.110 0.25 36.31 N ATOM 1218 CA GLY A 75 54.563 -73.842 -19.577 0.25 36.07 C ATOM 1219 C GLY A 75 55.288 -75.184 -19.575 0.25 36.16 C ATOM 1220 O GLY A 75 56.490 -75.249 -19.319 0.25 36.26 O ATOM 1221 H GLY A 75 53.057 -73.863 -21.071 1.00 0.00 H ATOM 1222 HA2 GLY A 75 55.114 -73.144 -20.191 1.00 0.00 H ATOM 1223 HA3 GLY A 75 54.518 -73.465 -18.565 1.00 0.00 H ATOM 1224 N GLY A 76 54.550 -76.252 -19.861 0.25 36.05 N ATOM 1225 CA GLY A 76 55.139 -77.587 -19.886 0.25 36.19 C ATOM 1226 C GLY A 76 56.224 -77.681 -20.954 0.25 36.20 C ATOM 1227 O GLY A 76 57.338 -78.041 -20.610 1.00 0.00 O ATOM 1228 OXT GLY A 76 55.925 -77.391 -22.102 1.00 0.00 O ATOM 1229 H GLY A 76 53.596 -76.142 -20.056 1.00 0.00 H ATOM 1230 HA2 GLY A 76 55.571 -77.803 -18.919 1.00 0.00 H ATOM 1231 HA3 GLY A 76 54.369 -78.311 -20.102 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MODEL 7 ATOM 1 N MET A 1 53.488 -87.741 9.771 1.00 9.67 N ATOM 2 CA MET A 1 52.191 -87.034 9.969 1.00 10.38 C ATOM 3 C MET A 1 51.362 -87.117 8.693 1.00 9.62 C ATOM 4 O MET A 1 51.902 -87.262 7.596 1.00 9.62 O ATOM 5 CB MET A 1 52.458 -85.568 10.323 1.00 13.77 C ATOM 6 CG MET A 1 53.289 -84.909 9.222 1.00 16.29 C ATOM 7 SD MET A 1 53.806 -83.262 9.773 1.00 17.17 S ATOM 8 CE MET A 1 53.714 -82.432 8.167 1.00 16.11 C ATOM 9 H1 MET A 1 53.894 -87.472 8.852 1.00 0.00 H ATOM 10 H2 MET A 1 53.329 -88.770 9.793 1.00 0.00 H ATOM 11 H3 MET A 1 54.148 -87.476 10.529 1.00 0.00 H ATOM 12 HA MET A 1 51.647 -87.504 10.774 1.00 0.00 H ATOM 13 HB2 MET A 1 51.517 -85.047 10.422 1.00 0.00 H ATOM 14 HB3 MET A 1 52.996 -85.516 11.255 1.00 0.00 H ATOM 15 HG2 MET A 1 54.163 -85.511 9.022 1.00 0.00 H ATOM 16 HG3 MET A 1 52.698 -84.820 8.322 1.00 0.00 H ATOM 17 HE1 MET A 1 52.694 -82.456 7.809 1.00 0.00 H ATOM 18 HE2 MET A 1 54.353 -82.938 7.462 1.00 0.00 H ATOM 19 HE3 MET A 1 54.040 -81.406 8.275 1.00 0.00 H ATOM 20 N GLN A 2 50.043 -87.023 8.847 1.00 9.27 N ATOM 21 CA GLN A 2 49.129 -87.088 7.708 1.00 9.07 C ATOM 22 C GLN A 2 48.742 -85.683 7.268 1.00 8.72 C ATOM 23 O GLN A 2 48.499 -84.796 8.090 1.00 8.22 O ATOM 24 CB GLN A 2 47.864 -87.853 8.104 1.00 14.46 C ATOM 25 CG GLN A 2 48.193 -89.334 8.295 1.00 17.01 C ATOM 26 CD GLN A 2 47.002 -90.051 8.924 1.00 20.10 C ATOM 27 OE1 GLN A 2 46.068 -89.405 9.398 1.00 21.89 O ATOM 28 NE2 GLN A 2 46.977 -91.355 8.951 1.00 19.49 N ATOM 29 H GLN A 2 49.681 -86.916 9.751 1.00 0.00 H ATOM 30 HA GLN A 2 49.610 -87.611 6.893 1.00 0.00 H ATOM 31 HB2 GLN A 2 47.476 -87.450 9.029 1.00 0.00 H ATOM 32 HB3 GLN A 2 47.122 -87.748 7.327 1.00 0.00 H ATOM 33 HG2 GLN A 2 48.415 -89.779 7.336 1.00 0.00 H ATOM 34 HG3 GLN A 2 49.051 -89.431 8.943 1.00 0.00 H ATOM 35 HE21 GLN A 2 47.719 -91.868 8.569 1.00 0.00 H ATOM 36 HE22 GLN A 2 46.214 -91.822 9.352 1.00 0.00 H ATOM 37 N ILE A 3 48.660 -85.507 5.946 1.00 5.87 N ATOM 38 CA ILE A 3 48.272 -84.233 5.348 1.00 5.07 C ATOM 39 C ILE A 3 47.170 -84.486 4.316 1.00 4.01 C ATOM 40 O ILE A 3 46.929 -85.631 3.924 1.00 4.61 O ATOM 41 CB ILE A 3 49.484 -83.539 4.712 1.00 6.55 C ATOM 42 CG1 ILE A 3 50.082 -84.404 3.596 1.00 4.72 C ATOM 43 CG2 ILE A 3 50.548 -83.302 5.788 1.00 5.58 C ATOM 44 CD1 ILE A 3 51.106 -83.593 2.794 1.00 10.83 C ATOM 45 H ILE A 3 48.842 -86.261 5.351 1.00 0.00 H ATOM 46 HA ILE A 3 47.872 -83.583 6.114 1.00 0.00 H ATOM 47 HB ILE A 3 49.168 -82.586 4.315 1.00 0.00 H ATOM 48 HG12 ILE A 3 50.567 -85.266 4.030 1.00 0.00 H ATOM 49 HG13 ILE A 3 49.299 -84.730 2.934 1.00 0.00 H ATOM 50 HG21 ILE A 3 50.942 -84.251 6.123 1.00 0.00 H ATOM 51 HG22 ILE A 3 50.104 -82.782 6.625 1.00 0.00 H ATOM 52 HG23 ILE A 3 51.349 -82.704 5.378 1.00 0.00 H ATOM 53 HD11 ILE A 3 51.835 -84.263 2.364 1.00 0.00 H ATOM 54 HD12 ILE A 3 51.608 -82.886 3.442 1.00 0.00 H ATOM 55 HD13 ILE A 3 50.603 -83.061 2.004 1.00 0.00 H ATOM 56 N PHE A 4 46.508 -83.410 3.875 1.00 4.55 N ATOM 57 CA PHE A 4 45.430 -83.532 2.879 1.00 4.68 C ATOM 58 C PHE A 4 45.699 -82.649 1.664 1.00 5.30 C ATOM 59 O PHE A 4 46.133 -81.513 1.800 1.00 5.58 O ATOM 60 CB PHE A 4 44.101 -83.117 3.512 1.00 4.83 C ATOM 61 CG PHE A 4 43.761 -84.055 4.646 1.00 7.97 C ATOM 62 CD1 PHE A 4 43.106 -85.263 4.377 1.00 6.69 C ATOM 63 CD2 PHE A 4 44.095 -83.719 5.963 1.00 8.34 C ATOM 64 CE1 PHE A 4 42.785 -86.135 5.424 1.00 9.10 C ATOM 65 CE2 PHE A 4 43.774 -84.591 7.010 1.00 10.61 C ATOM 66 CZ PHE A 4 43.119 -85.799 6.740 1.00 8.90 C ATOM 67 H PHE A 4 46.760 -82.522 4.188 1.00 0.00 H ATOM 68 HA PHE A 4 45.354 -84.560 2.553 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.180 -82.109 3.890 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.319 -83.154 2.773 1.00 0.00 H ATOM 71 HD1 PHE A 4 42.848 -85.522 3.361 1.00 0.00 H ATOM 72 HD2 PHE A 4 44.600 -82.787 6.171 1.00 0.00 H ATOM 73 HE1 PHE A 4 42.280 -87.066 5.215 1.00 0.00 H ATOM 74 HE2 PHE A 4 44.031 -84.333 8.027 1.00 0.00 H ATOM 75 HZ PHE A 4 42.872 -86.471 7.548 1.00 0.00 H ATOM 76 N VAL A 5 45.398 -83.174 0.472 1.00 4.44 N ATOM 77 CA VAL A 5 45.567 -82.408 -0.771 1.00 3.87 C ATOM 78 C VAL A 5 44.225 -82.327 -1.486 1.00 4.93 C ATOM 79 O VAL A 5 43.614 -83.349 -1.790 1.00 6.84 O ATOM 80 CB VAL A 5 46.585 -83.076 -1.699 1.00 2.99 C ATOM 81 CG1 VAL A 5 46.811 -82.182 -2.926 1.00 5.28 C ATOM 82 CG2 VAL A 5 47.917 -83.257 -0.968 1.00 9.13 C ATOM 83 H VAL A 5 45.030 -84.079 0.422 1.00 0.00 H ATOM 84 HA VAL A 5 45.904 -81.405 -0.542 1.00 0.00 H ATOM 85 HB VAL A 5 46.208 -84.039 -2.017 1.00 0.00 H ATOM 86 HG11 VAL A 5 47.589 -82.606 -3.545 1.00 0.00 H ATOM 87 HG12 VAL A 5 47.106 -81.195 -2.605 1.00 0.00 H ATOM 88 HG13 VAL A 5 45.896 -82.115 -3.499 1.00 0.00 H ATOM 89 HG21 VAL A 5 47.813 -84.030 -0.221 1.00 0.00 H ATOM 90 HG22 VAL A 5 48.197 -82.326 -0.488 1.00 0.00 H ATOM 91 HG23 VAL A 5 48.679 -83.542 -1.677 1.00 0.00 H ATOM 92 N LYS A 6 43.777 -81.107 -1.780 1.00 6.04 N ATOM 93 CA LYS A 6 42.510 -80.920 -2.492 1.00 6.12 C ATOM 94 C LYS A 6 42.778 -80.658 -3.975 1.00 6.57 C ATOM 95 O LYS A 6 43.712 -79.937 -4.329 1.00 5.76 O ATOM 96 CB LYS A 6 41.716 -79.735 -1.898 1.00 7.45 C ATOM 97 CG LYS A 6 40.822 -80.207 -0.737 1.00 11.12 C ATOM 98 CD LYS A 6 39.815 -79.113 -0.371 1.00 14.54 C ATOM 99 CE LYS A 6 40.524 -77.765 -0.221 1.00 18.84 C ATOM 100 NZ LYS A 6 39.629 -76.813 0.497 1.00 20.55 N ATOM 101 H LYS A 6 44.312 -80.325 -1.536 1.00 0.00 H ATOM 102 HA LYS A 6 41.920 -81.820 -2.416 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.413 -78.998 -1.526 1.00 0.00 H ATOM 104 HB3 LYS A 6 41.104 -79.291 -2.671 1.00 0.00 H ATOM 105 HG2 LYS A 6 40.275 -81.089 -1.038 1.00 0.00 H ATOM 106 HG3 LYS A 6 41.425 -80.438 0.128 1.00 0.00 H ATOM 107 HD2 LYS A 6 39.068 -79.043 -1.146 1.00 0.00 H ATOM 108 HD3 LYS A 6 39.339 -79.370 0.563 1.00 0.00 H ATOM 109 HE2 LYS A 6 41.436 -77.897 0.340 1.00 0.00 H ATOM 110 HE3 LYS A 6 40.755 -77.372 -1.200 1.00 0.00 H ATOM 111 HZ1 LYS A 6 38.726 -76.736 -0.012 1.00 0.00 H ATOM 112 HZ2 LYS A 6 40.084 -75.878 0.542 1.00 0.00 H ATOM 113 HZ3 LYS A 6 39.453 -77.162 1.460 1.00 0.00 H ATOM 114 N THR A 7 41.942 -81.248 -4.841 1.00 7.41 N ATOM 115 CA THR A 7 42.082 -81.073 -6.286 1.00 7.48 C ATOM 116 C THR A 7 41.094 -80.032 -6.799 1.00 8.75 C ATOM 117 O THR A 7 40.191 -79.580 -6.094 1.00 8.58 O ATOM 118 CB THR A 7 41.843 -82.391 -7.024 1.00 9.61 C ATOM 119 OG1 THR A 7 40.472 -82.747 -6.943 1.00 11.78 O ATOM 120 CG2 THR A 7 42.706 -83.507 -6.429 1.00 9.17 C ATOM 121 H THR A 7 41.216 -81.803 -4.498 1.00 0.00 H ATOM 122 HA THR A 7 43.086 -80.730 -6.500 1.00 0.00 H ATOM 123 HB THR A 7 42.125 -82.271 -8.060 1.00 0.00 H ATOM 124 HG1 THR A 7 39.963 -82.076 -7.405 1.00 0.00 H ATOM 125 HG21 THR A 7 42.349 -83.748 -5.439 1.00 0.00 H ATOM 126 HG22 THR A 7 43.732 -83.177 -6.372 1.00 0.00 H ATOM 127 HG23 THR A 7 42.644 -84.383 -7.057 1.00 0.00 H ATOM 128 N LEU A 8 41.311 -79.681 -8.043 1.00 9.84 N ATOM 129 CA LEU A 8 40.470 -78.693 -8.713 1.00 14.15 C ATOM 130 C LEU A 8 39.032 -79.185 -8.833 1.00 17.37 C ATOM 131 O LEU A 8 38.111 -78.382 -8.983 1.00 17.01 O ATOM 132 CB LEU A 8 40.994 -78.415 -10.127 1.00 16.63 C ATOM 133 CG LEU A 8 42.453 -77.956 -10.083 1.00 18.88 C ATOM 134 CD1 LEU A 8 42.936 -77.690 -11.512 1.00 19.31 C ATOM 135 CD2 LEU A 8 42.584 -76.675 -9.241 1.00 18.59 C ATOM 136 H LEU A 8 42.071 -80.089 -8.544 1.00 0.00 H ATOM 137 HA LEU A 8 40.481 -77.775 -8.148 1.00 0.00 H ATOM 138 HB2 LEU A 8 40.923 -79.318 -10.716 1.00 0.00 H ATOM 139 HB3 LEU A 8 40.391 -77.644 -10.583 1.00 0.00 H ATOM 140 HG LEU A 8 43.054 -78.739 -9.649 1.00 0.00 H ATOM 141 HD11 LEU A 8 43.968 -77.371 -11.490 1.00 0.00 H ATOM 142 HD12 LEU A 8 42.329 -76.916 -11.958 1.00 0.00 H ATOM 143 HD13 LEU A 8 42.851 -78.595 -12.095 1.00 0.00 H ATOM 144 HD21 LEU A 8 42.643 -76.938 -8.195 1.00 0.00 H ATOM 145 HD22 LEU A 8 41.725 -76.041 -9.406 1.00 0.00 H ATOM 146 HD23 LEU A 8 43.482 -76.143 -9.526 1.00 0.00 H ATOM 147 N THR A 9 38.835 -80.507 -8.805 1.00 18.33 N ATOM 148 CA THR A 9 37.489 -81.068 -8.954 1.00 19.24 C ATOM 149 C THR A 9 36.783 -81.273 -7.616 1.00 19.48 C ATOM 150 O THR A 9 35.630 -81.704 -7.577 1.00 23.14 O ATOM 151 CB THR A 9 37.524 -82.366 -9.762 1.00 18.97 C ATOM 152 OG1 THR A 9 38.191 -83.368 -9.005 1.00 20.24 O ATOM 153 CG2 THR A 9 38.275 -82.136 -11.073 1.00 19.70 C ATOM 154 H THR A 9 39.600 -81.109 -8.703 1.00 0.00 H ATOM 155 HA THR A 9 36.879 -80.350 -9.486 1.00 0.00 H ATOM 156 HB THR A 9 36.517 -82.689 -9.974 1.00 0.00 H ATOM 157 HG1 THR A 9 37.877 -84.224 -9.306 1.00 0.00 H ATOM 158 HG21 THR A 9 37.766 -81.379 -11.651 1.00 0.00 H ATOM 159 HG22 THR A 9 38.307 -83.057 -11.636 1.00 0.00 H ATOM 160 HG23 THR A 9 39.282 -81.810 -10.859 1.00 0.00 H ATOM 161 N GLY A 10 37.459 -80.926 -6.521 1.00 19.43 N ATOM 162 CA GLY A 10 36.856 -81.042 -5.192 1.00 18.74 C ATOM 163 C GLY A 10 37.168 -82.364 -4.496 1.00 17.62 C ATOM 164 O GLY A 10 36.530 -82.726 -3.507 1.00 19.74 O ATOM 165 H GLY A 10 38.364 -80.560 -6.608 1.00 0.00 H ATOM 166 HA2 GLY A 10 37.228 -80.242 -4.566 1.00 0.00 H ATOM 167 HA3 GLY A 10 35.782 -80.944 -5.286 1.00 0.00 H ATOM 168 N LYS A 11 38.165 -83.073 -5.021 1.00 13.56 N ATOM 169 CA LYS A 11 38.560 -84.353 -4.428 1.00 11.91 C ATOM 170 C LYS A 11 39.624 -84.119 -3.363 1.00 10.18 C ATOM 171 O LYS A 11 40.469 -83.247 -3.533 1.00 9.10 O ATOM 172 CB LYS A 11 39.154 -85.285 -5.489 1.00 13.43 C ATOM 173 CG LYS A 11 39.345 -86.689 -4.913 1.00 16.69 C ATOM 174 CD LYS A 11 39.939 -87.596 -5.993 1.00 17.92 C ATOM 175 CE LYS A 11 40.153 -89.000 -5.427 1.00 20.81 C ATOM 176 NZ LYS A 11 41.042 -89.770 -6.343 1.00 21.93 N ATOM 177 H LYS A 11 38.664 -82.730 -5.794 1.00 0.00 H ATOM 178 HA LYS A 11 37.685 -84.826 -4.001 1.00 0.00 H ATOM 179 HB2 LYS A 11 38.496 -85.326 -6.344 1.00 0.00 H ATOM 180 HB3 LYS A 11 40.110 -84.896 -5.807 1.00 0.00 H ATOM 181 HG2 LYS A 11 40.016 -86.644 -4.067 1.00 0.00 H ATOM 182 HG3 LYS A 11 38.391 -87.083 -4.598 1.00 0.00 H ATOM 183 HD2 LYS A 11 39.260 -87.646 -6.832 1.00 0.00 H ATOM 184 HD3 LYS A 11 40.886 -87.193 -6.320 1.00 0.00 H ATOM 185 HE2 LYS A 11 40.614 -88.929 -4.453 1.00 0.00 H ATOM 186 HE3 LYS A 11 39.202 -89.504 -5.341 1.00 0.00 H ATOM 187 HZ1 LYS A 11 41.182 -89.233 -7.223 1.00 0.00 H ATOM 188 HZ2 LYS A 11 40.604 -90.688 -6.562 1.00 0.00 H ATOM 189 HZ3 LYS A 11 41.962 -89.925 -5.885 1.00 0.00 H ATOM 190 N THR A 12 39.612 -84.904 -2.280 1.00 9.63 N ATOM 191 CA THR A 12 40.631 -84.751 -1.226 1.00 9.85 C ATOM 192 C THR A 12 41.439 -86.042 -1.102 1.00 11.66 C ATOM 193 O THR A 12 40.867 -87.122 -0.953 1.00 12.33 O ATOM 194 CB THR A 12 39.968 -84.421 0.115 1.00 10.85 C ATOM 195 OG1 THR A 12 39.240 -83.206 -0.006 1.00 10.91 O ATOM 196 CG2 THR A 12 41.059 -84.254 1.176 1.00 9.63 C ATOM 197 H THR A 12 38.930 -85.601 -2.194 1.00 0.00 H ATOM 198 HA THR A 12 41.303 -83.944 -1.491 1.00 0.00 H ATOM 199 HB THR A 12 39.304 -85.221 0.402 1.00 0.00 H ATOM 200 HG1 THR A 12 38.512 -83.234 0.619 1.00 0.00 H ATOM 201 HG21 THR A 12 41.500 -85.215 1.393 1.00 0.00 H ATOM 202 HG22 THR A 12 40.627 -83.844 2.077 1.00 0.00 H ATOM 203 HG23 THR A 12 41.822 -83.584 0.806 1.00 0.00 H ATOM 204 N ILE A 13 42.772 -85.925 -1.136 1.00 10.42 N ATOM 205 CA ILE A 13 43.648 -87.098 -0.997 1.00 11.84 C ATOM 206 C ILE A 13 44.408 -87.025 0.324 1.00 10.55 C ATOM 207 O ILE A 13 44.889 -85.962 0.715 1.00 11.92 O ATOM 208 CB ILE A 13 44.681 -87.187 -2.148 1.00 14.86 C ATOM 209 CG1 ILE A 13 44.101 -86.508 -3.399 1.00 14.87 C ATOM 210 CG2 ILE A 13 45.010 -88.659 -2.445 1.00 17.08 C ATOM 211 CD1 ILE A 13 44.879 -86.929 -4.653 1.00 16.46 C ATOM 212 H ILE A 13 43.173 -85.038 -1.250 1.00 0.00 H ATOM 213 HA ILE A 13 43.042 -87.996 -0.988 1.00 0.00 H ATOM 214 HB ILE A 13 45.594 -86.673 -1.868 1.00 0.00 H ATOM 215 HG12 ILE A 13 43.063 -86.782 -3.511 1.00 0.00 H ATOM 216 HG13 ILE A 13 44.180 -85.435 -3.281 1.00 0.00 H ATOM 217 HG21 ILE A 13 45.128 -89.197 -1.516 1.00 0.00 H ATOM 218 HG22 ILE A 13 45.927 -88.716 -3.013 1.00 0.00 H ATOM 219 HG23 ILE A 13 44.205 -89.099 -3.016 1.00 0.00 H ATOM 220 HD11 ILE A 13 44.576 -87.924 -4.946 1.00 0.00 H ATOM 221 HD12 ILE A 13 45.938 -86.925 -4.438 1.00 0.00 H ATOM 222 HD13 ILE A 13 44.671 -86.237 -5.455 1.00 0.00 H ATOM 223 N THR A 14 44.539 -88.171 0.996 1.00 9.39 N ATOM 224 CA THR A 14 45.273 -88.234 2.257 1.00 9.63 C ATOM 225 C THR A 14 46.660 -88.805 1.987 1.00 11.20 C ATOM 226 O THR A 14 46.796 -89.830 1.320 1.00 11.63 O ATOM 227 CB THR A 14 44.533 -89.125 3.258 1.00 10.38 C ATOM 228 OG1 THR A 14 43.239 -88.589 3.499 1.00 16.30 O ATOM 229 CG2 THR A 14 45.316 -89.183 4.570 1.00 11.66 C ATOM 230 H THR A 14 44.154 -88.992 0.643 1.00 0.00 H ATOM 231 HA THR A 14 45.373 -87.239 2.671 1.00 0.00 H ATOM 232 HB THR A 14 44.440 -90.121 2.855 1.00 0.00 H ATOM 233 HG1 THR A 14 42.609 -89.313 3.480 1.00 0.00 H ATOM 234 HG21 THR A 14 44.709 -89.649 5.332 1.00 0.00 H ATOM 235 HG22 THR A 14 45.576 -88.182 4.879 1.00 0.00 H ATOM 236 HG23 THR A 14 46.218 -89.760 4.425 1.00 0.00 H ATOM 237 N LEU A 15 47.689 -88.130 2.494 1.00 8.29 N ATOM 238 CA LEU A 15 49.075 -88.569 2.288 1.00 9.03 C ATOM 239 C LEU A 15 49.782 -88.720 3.634 1.00 8.59 C ATOM 240 O LEU A 15 49.545 -87.939 4.556 1.00 7.79 O ATOM 241 CB LEU A 15 49.819 -87.504 1.445 1.00 11.08 C ATOM 242 CG LEU A 15 49.896 -87.878 -0.054 1.00 15.79 C ATOM 243 CD1 LEU A 15 48.609 -87.507 -0.787 1.00 15.88 C ATOM 244 CD2 LEU A 15 51.080 -87.118 -0.669 1.00 15.27 C ATOM 245 H LEU A 15 47.519 -87.317 3.013 1.00 0.00 H ATOM 246 HA LEU A 15 49.084 -89.515 1.770 1.00 0.00 H ATOM 247 HB2 LEU A 15 49.300 -86.568 1.550 1.00 0.00 H ATOM 248 HB3 LEU A 15 50.832 -87.373 1.813 1.00 0.00 H ATOM 249 HG LEU A 15 50.078 -88.935 -0.165 1.00 0.00 H ATOM 250 HD11 LEU A 15 47.790 -88.084 -0.381 1.00 0.00 H ATOM 251 HD12 LEU A 15 48.717 -87.725 -1.839 1.00 0.00 H ATOM 252 HD13 LEU A 15 48.409 -86.455 -0.654 1.00 0.00 H ATOM 253 HD21 LEU A 15 51.081 -87.259 -1.740 1.00 0.00 H ATOM 254 HD22 LEU A 15 52.004 -87.494 -0.255 1.00 0.00 H ATOM 255 HD23 LEU A 15 50.987 -86.066 -0.445 1.00 0.00 H ATOM 256 N GLU A 16 50.709 -89.676 3.719 1.00 11.04 N ATOM 257 CA GLU A 16 51.509 -89.852 4.930 1.00 11.50 C ATOM 258 C GLU A 16 52.865 -89.233 4.623 1.00 10.13 C ATOM 259 O GLU A 16 53.523 -89.619 3.657 1.00 9.83 O ATOM 260 CB GLU A 16 51.645 -91.336 5.295 1.00 17.22 C ATOM 261 CG GLU A 16 52.482 -91.492 6.569 1.00 23.33 C ATOM 262 CD GLU A 16 51.704 -90.963 7.769 1.00 26.99 C ATOM 263 OE1 GLU A 16 50.493 -90.862 7.667 1.00 28.86 O ATOM 264 OE2 GLU A 16 52.332 -90.666 8.772 1.00 28.90 O ATOM 265 H GLU A 16 50.896 -90.235 2.934 1.00 0.00 H ATOM 266 HA GLU A 16 51.046 -89.305 5.743 1.00 0.00 H ATOM 267 HB2 GLU A 16 50.663 -91.756 5.457 1.00 0.00 H ATOM 268 HB3 GLU A 16 52.129 -91.861 4.484 1.00 0.00 H ATOM 269 HG2 GLU A 16 52.705 -92.538 6.723 1.00 0.00 H ATOM 270 HG3 GLU A 16 53.405 -90.942 6.470 1.00 0.00 H ATOM 271 N VAL A 17 53.270 -88.247 5.422 1.00 8.99 N ATOM 272 CA VAL A 17 54.540 -87.559 5.192 1.00 8.85 C ATOM 273 C VAL A 17 55.269 -87.269 6.496 1.00 8.04 C ATOM 274 O VAL A 17 54.701 -87.348 7.585 1.00 8.99 O ATOM 275 CB VAL A 17 54.280 -86.230 4.483 1.00 9.78 C ATOM 276 CG1 VAL A 17 53.652 -86.478 3.109 1.00 12.05 C ATOM 277 CG2 VAL A 17 53.332 -85.389 5.343 1.00 10.54 C ATOM 278 H VAL A 17 52.708 -87.977 6.177 1.00 0.00 H ATOM 279 HA VAL A 17 55.175 -88.166 4.563 1.00 0.00 H ATOM 280 HB VAL A 17 55.214 -85.702 4.359 1.00 0.00 H ATOM 281 HG11 VAL A 17 52.606 -86.722 3.227 1.00 0.00 H ATOM 282 HG12 VAL A 17 54.160 -87.297 2.624 1.00 0.00 H ATOM 283 HG13 VAL A 17 53.748 -85.589 2.505 1.00 0.00 H ATOM 284 HG21 VAL A 17 52.470 -85.982 5.614 1.00 0.00 H ATOM 285 HG22 VAL A 17 53.012 -84.522 4.785 1.00 0.00 H ATOM 286 HG23 VAL A 17 53.845 -85.072 6.239 1.00 0.00 H ATOM 287 N GLU A 18 56.531 -86.882 6.346 1.00 7.29 N ATOM 288 CA GLU A 18 57.376 -86.507 7.479 1.00 7.08 C ATOM 289 C GLU A 18 57.786 -85.043 7.281 1.00 6.45 C ATOM 290 O GLU A 18 57.879 -84.600 6.137 1.00 5.28 O ATOM 291 CB GLU A 18 58.612 -87.411 7.531 1.00 10.28 C ATOM 292 CG GLU A 18 58.171 -88.848 7.818 1.00 12.65 C ATOM 293 CD GLU A 18 57.471 -89.416 6.588 1.00 14.15 C ATOM 294 OE1 GLU A 18 57.913 -89.121 5.489 1.00 14.33 O ATOM 295 OE2 GLU A 18 56.503 -90.138 6.762 1.00 18.17 O ATOM 296 H GLU A 18 56.899 -86.812 5.436 1.00 0.00 H ATOM 297 HA GLU A 18 56.810 -86.615 8.388 1.00 0.00 H ATOM 298 HB2 GLU A 18 59.134 -87.378 6.584 1.00 0.00 H ATOM 299 HB3 GLU A 18 59.273 -87.067 8.310 1.00 0.00 H ATOM 300 HG2 GLU A 18 59.035 -89.458 8.035 1.00 0.00 H ATOM 301 HG3 GLU A 18 57.473 -88.846 8.642 1.00 0.00 H ATOM 302 N PRO A 19 58.014 -84.259 8.316 1.00 7.24 N ATOM 303 CA PRO A 19 58.385 -82.835 8.115 1.00 7.07 C ATOM 304 C PRO A 19 59.638 -82.657 7.259 1.00 6.65 C ATOM 305 O PRO A 19 59.832 -81.605 6.646 1.00 6.37 O ATOM 306 CB PRO A 19 58.587 -82.255 9.530 1.00 7.61 C ATOM 307 CG PRO A 19 57.880 -83.224 10.434 1.00 8.16 C ATOM 308 CD PRO A 19 57.955 -84.599 9.749 1.00 7.49 C ATOM 309 HA PRO A 19 57.557 -82.317 7.649 1.00 0.00 H ATOM 310 HB2 PRO A 19 59.643 -82.211 9.777 1.00 0.00 H ATOM 311 HB3 PRO A 19 58.141 -81.274 9.612 1.00 0.00 H ATOM 312 HG2 PRO A 19 58.350 -83.265 11.408 1.00 0.00 H ATOM 313 HG3 PRO A 19 56.842 -82.939 10.537 1.00 0.00 H ATOM 314 HD2 PRO A 19 58.853 -85.136 10.028 1.00 0.00 H ATOM 315 HD3 PRO A 19 57.070 -85.170 9.961 1.00 0.00 H ATOM 316 N SER A 20 60.492 -83.679 7.238 1.00 6.80 N ATOM 317 CA SER A 20 61.735 -83.617 6.473 1.00 6.28 C ATOM 318 C SER A 20 61.529 -84.014 5.015 1.00 8.45 C ATOM 319 O SER A 20 62.470 -83.959 4.223 1.00 7.26 O ATOM 320 CB SER A 20 62.785 -84.528 7.103 1.00 8.57 C ATOM 321 OG SER A 20 62.226 -85.818 7.314 1.00 11.13 O ATOM 322 H SER A 20 60.290 -84.485 7.759 1.00 0.00 H ATOM 323 HA SER A 20 62.108 -82.603 6.500 1.00 0.00 H ATOM 324 HB2 SER A 20 63.632 -84.612 6.441 1.00 0.00 H ATOM 325 HB3 SER A 20 63.109 -84.102 8.042 1.00 0.00 H ATOM 326 HG SER A 20 61.646 -86.015 6.575 1.00 0.00 H ATOM 327 N ASP A 21 60.307 -84.385 4.639 1.00 7.50 N ATOM 328 CA ASP A 21 60.047 -84.745 3.251 1.00 7.70 C ATOM 329 C ASP A 21 60.114 -83.479 2.416 1.00 7.08 C ATOM 330 O ASP A 21 59.661 -82.402 2.829 1.00 8.11 O ATOM 331 CB ASP A 21 58.660 -85.386 3.118 1.00 11.00 C ATOM 332 CG ASP A 21 58.694 -86.836 3.595 1.00 15.32 C ATOM 333 OD1 ASP A 21 59.775 -87.397 3.664 1.00 18.03 O ATOM 334 OD2 ASP A 21 57.634 -87.366 3.885 1.00 14.36 O ATOM 335 H ASP A 21 59.563 -84.380 5.276 1.00 0.00 H ATOM 336 HA ASP A 21 60.799 -85.443 2.917 1.00 0.00 H ATOM 337 HB2 ASP A 21 57.954 -84.833 3.721 1.00 0.00 H ATOM 338 HB3 ASP A 21 58.347 -85.355 2.084 1.00 0.00 H ATOM 339 N THR A 22 60.658 -83.642 1.209 1.00 5.37 N ATOM 340 CA THR A 22 60.763 -82.544 0.268 1.00 6.01 C ATOM 341 C THR A 22 59.477 -82.425 -0.536 1.00 8.01 C ATOM 342 O THR A 22 58.730 -83.387 -0.682 1.00 8.11 O ATOM 343 CB THR A 22 61.919 -82.755 -0.704 1.00 8.92 C ATOM 344 OG1 THR A 22 61.700 -83.940 -1.455 1.00 10.22 O ATOM 345 CG2 THR A 22 63.254 -82.854 0.038 1.00 9.65 C ATOM 346 H THR A 22 60.975 -84.530 0.942 1.00 0.00 H ATOM 347 HA THR A 22 60.929 -81.632 0.800 1.00 0.00 H ATOM 348 HB THR A 22 61.958 -81.908 -1.372 1.00 0.00 H ATOM 349 HG1 THR A 22 61.782 -83.721 -2.386 1.00 0.00 H ATOM 350 HG21 THR A 22 63.559 -81.870 0.363 1.00 0.00 H ATOM 351 HG22 THR A 22 64.004 -83.263 -0.623 1.00 0.00 H ATOM 352 HG23 THR A 22 63.141 -83.498 0.897 1.00 0.00 H ATOM 353 N ILE A 23 59.251 -81.243 -1.077 1.00 8.32 N ATOM 354 CA ILE A 23 58.076 -80.996 -1.905 1.00 9.92 C ATOM 355 C ILE A 23 58.115 -81.916 -3.128 1.00 10.01 C ATOM 356 O ILE A 23 57.091 -82.468 -3.524 1.00 8.71 O ATOM 357 CB ILE A 23 58.055 -79.520 -2.304 1.00 10.78 C ATOM 358 CG1 ILE A 23 57.869 -78.635 -1.060 1.00 11.38 C ATOM 359 CG2 ILE A 23 56.948 -79.255 -3.326 1.00 10.90 C ATOM 360 CD1 ILE A 23 56.566 -78.960 -0.326 1.00 12.30 C ATOM 361 H ILE A 23 59.898 -80.515 -0.924 1.00 0.00 H ATOM 362 HA ILE A 23 57.187 -81.231 -1.346 1.00 0.00 H ATOM 363 HB ILE A 23 58.998 -79.283 -2.750 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.701 -78.803 -0.401 1.00 0.00 H ATOM 365 HG13 ILE A 23 57.860 -77.596 -1.349 1.00 0.00 H ATOM 366 HG21 ILE A 23 56.020 -79.678 -2.970 1.00 0.00 H ATOM 367 HG22 ILE A 23 57.212 -79.710 -4.269 1.00 0.00 H ATOM 368 HG23 ILE A 23 56.829 -78.190 -3.461 1.00 0.00 H ATOM 369 HD11 ILE A 23 56.243 -78.090 0.227 1.00 0.00 H ATOM 370 HD12 ILE A 23 56.741 -79.772 0.357 1.00 0.00 H ATOM 371 HD13 ILE A 23 55.800 -79.241 -1.033 1.00 0.00 H ATOM 372 N GLU A 24 59.305 -82.103 -3.706 1.00 9.54 N ATOM 373 CA GLU A 24 59.448 -82.993 -4.862 1.00 11.81 C ATOM 374 C GLU A 24 59.013 -84.400 -4.460 1.00 11.14 C ATOM 375 O GLU A 24 58.381 -85.107 -5.240 1.00 10.62 O ATOM 376 CB GLU A 24 60.901 -83.017 -5.345 1.00 19.24 C ATOM 377 CG GLU A 24 61.021 -83.897 -6.593 1.00 27.76 C ATOM 378 CD GLU A 24 62.467 -83.922 -7.076 1.00 32.92 C ATOM 379 OE1 GLU A 24 63.254 -83.142 -6.565 1.00 34.80 O ATOM 380 OE2 GLU A 24 62.767 -84.719 -7.949 1.00 36.51 O ATOM 381 H GLU A 24 60.096 -81.655 -3.340 1.00 0.00 H ATOM 382 HA GLU A 24 58.802 -82.637 -5.649 1.00 0.00 H ATOM 383 HB2 GLU A 24 61.217 -82.013 -5.580 1.00 0.00 H ATOM 384 HB3 GLU A 24 61.531 -83.418 -4.565 1.00 0.00 H ATOM 385 HG2 GLU A 24 60.707 -84.903 -6.357 1.00 0.00 H ATOM 386 HG3 GLU A 24 60.391 -83.499 -7.375 1.00 0.00 H ATOM 387 N ASN A 25 59.354 -84.797 -3.238 1.00 9.43 N ATOM 388 CA ASN A 25 58.971 -86.127 -2.769 1.00 10.96 C ATOM 389 C ASN A 25 57.453 -86.208 -2.653 1.00 9.68 C ATOM 390 O ASN A 25 56.850 -87.218 -3.006 1.00 9.33 O ATOM 391 CB ASN A 25 59.612 -86.439 -1.423 1.00 16.78 C ATOM 392 CG ASN A 25 61.110 -86.633 -1.605 1.00 22.31 C ATOM 393 OD1 ASN A 25 61.566 -86.998 -2.689 1.00 25.66 O ATOM 394 ND2 ASN A 25 61.902 -86.406 -0.605 1.00 24.70 N ATOM 395 H ASN A 25 59.863 -84.190 -2.651 1.00 0.00 H ATOM 396 HA ASN A 25 59.304 -86.853 -3.490 1.00 0.00 H ATOM 397 HB2 ASN A 25 59.426 -85.620 -0.746 1.00 0.00 H ATOM 398 HB3 ASN A 25 59.177 -87.347 -1.032 1.00 0.00 H ATOM 399 HD21 ASN A 25 61.527 -86.116 0.246 1.00 0.00 H ATOM 400 HD22 ASN A 25 62.869 -86.529 -0.703 1.00 0.00 H ATOM 401 N VAL A 26 56.840 -85.129 -2.169 1.00 6.52 N ATOM 402 CA VAL A 26 55.387 -85.089 -2.031 1.00 5.53 C ATOM 403 C VAL A 26 54.736 -85.211 -3.408 1.00 4.42 C ATOM 404 O VAL A 26 53.775 -85.965 -3.576 1.00 3.40 O ATOM 405 CB VAL A 26 54.938 -83.802 -1.338 1.00 3.86 C ATOM 406 CG1 VAL A 26 53.412 -83.687 -1.388 1.00 7.25 C ATOM 407 CG2 VAL A 26 55.410 -83.807 0.116 1.00 8.12 C ATOM 408 H VAL A 26 57.375 -84.347 -1.912 1.00 0.00 H ATOM 409 HA VAL A 26 55.052 -85.950 -1.475 1.00 0.00 H ATOM 410 HB VAL A 26 55.372 -82.955 -1.851 1.00 0.00 H ATOM 411 HG11 VAL A 26 52.970 -84.627 -1.094 1.00 0.00 H ATOM 412 HG12 VAL A 26 53.102 -83.443 -2.393 1.00 0.00 H ATOM 413 HG13 VAL A 26 53.087 -82.909 -0.712 1.00 0.00 H ATOM 414 HG21 VAL A 26 54.914 -83.018 0.658 1.00 0.00 H ATOM 415 HG22 VAL A 26 56.478 -83.651 0.148 1.00 0.00 H ATOM 416 HG23 VAL A 26 55.172 -84.759 0.568 1.00 0.00 H ATOM 417 N LYS A 27 55.264 -84.487 -4.406 1.00 2.64 N ATOM 418 CA LYS A 27 54.719 -84.556 -5.756 1.00 4.14 C ATOM 419 C LYS A 27 54.817 -85.990 -6.269 1.00 5.58 C ATOM 420 O LYS A 27 53.913 -86.484 -6.939 1.00 4.11 O ATOM 421 CB LYS A 27 55.519 -83.678 -6.720 1.00 3.97 C ATOM 422 CG LYS A 27 55.379 -82.174 -6.401 1.00 7.45 C ATOM 423 CD LYS A 27 55.377 -81.383 -7.727 1.00 9.02 C ATOM 424 CE LYS A 27 55.727 -79.910 -7.463 1.00 12.90 C ATOM 425 NZ LYS A 27 54.705 -79.312 -6.558 1.00 15.47 N ATOM 426 H LYS A 27 56.031 -83.907 -4.235 1.00 0.00 H ATOM 427 HA LYS A 27 53.688 -84.241 -5.751 1.00 0.00 H ATOM 428 HB2 LYS A 27 56.562 -83.959 -6.672 1.00 0.00 H ATOM 429 HB3 LYS A 27 55.154 -83.873 -7.720 1.00 0.00 H ATOM 430 HG2 LYS A 27 54.453 -81.956 -5.894 1.00 0.00 H ATOM 431 HG3 LYS A 27 56.233 -81.812 -5.841 1.00 0.00 H ATOM 432 HD2 LYS A 27 56.107 -81.806 -8.403 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.401 -81.441 -8.174 1.00 0.00 H ATOM 434 HE2 LYS A 27 56.702 -79.845 -6.999 1.00 0.00 H ATOM 435 HE3 LYS A 27 55.739 -79.371 -8.398 1.00 0.00 H ATOM 436 HZ1 LYS A 27 54.134 -78.623 -7.086 1.00 0.00 H ATOM 437 HZ2 LYS A 27 55.182 -78.835 -5.765 1.00 0.00 H ATOM 438 HZ3 LYS A 27 54.086 -80.062 -6.190 1.00 0.00 H ATOM 439 N ALA A 28 55.936 -86.641 -5.959 1.00 6.61 N ATOM 440 CA ALA A 28 56.158 -88.011 -6.407 1.00 7.74 C ATOM 441 C ALA A 28 55.110 -88.942 -5.810 1.00 9.17 C ATOM 442 O ALA A 28 54.627 -89.854 -6.480 1.00 11.45 O ATOM 443 CB ALA A 28 57.567 -88.480 -6.038 1.00 7.68 C ATOM 444 H ALA A 28 56.628 -86.190 -5.433 1.00 0.00 H ATOM 445 HA ALA A 28 56.060 -88.034 -7.483 1.00 0.00 H ATOM 446 HB1 ALA A 28 58.290 -87.761 -6.393 1.00 0.00 H ATOM 447 HB2 ALA A 28 57.758 -89.439 -6.495 1.00 0.00 H ATOM 448 HB3 ALA A 28 57.646 -88.570 -4.964 1.00 0.00 H ATOM 449 N LYS A 29 54.748 -88.699 -4.558 1.00 8.96 N ATOM 450 CA LYS A 29 53.737 -89.520 -3.905 1.00 7.90 C ATOM 451 C LYS A 29 52.393 -89.341 -4.611 1.00 6.92 C ATOM 452 O LYS A 29 51.667 -90.305 -4.829 1.00 6.87 O ATOM 453 CB LYS A 29 53.574 -89.120 -2.437 1.00 10.28 C ATOM 454 CG LYS A 29 54.806 -89.520 -1.622 1.00 14.94 C ATOM 455 CD LYS A 29 54.577 -89.093 -0.171 1.00 19.69 C ATOM 456 CE LYS A 29 55.790 -89.441 0.693 1.00 22.63 C ATOM 457 NZ LYS A 29 57.033 -89.018 -0.013 1.00 24.98 N ATOM 458 H LYS A 29 55.152 -87.946 -4.075 1.00 0.00 H ATOM 459 HA LYS A 29 54.028 -90.556 -3.972 1.00 0.00 H ATOM 460 HB2 LYS A 29 53.436 -88.051 -2.372 1.00 0.00 H ATOM 461 HB3 LYS A 29 52.704 -89.615 -2.031 1.00 0.00 H ATOM 462 HG2 LYS A 29 54.944 -90.591 -1.672 1.00 0.00 H ATOM 463 HG3 LYS A 29 55.679 -89.020 -2.012 1.00 0.00 H ATOM 464 HD2 LYS A 29 54.410 -88.027 -0.137 1.00 0.00 H ATOM 465 HD3 LYS A 29 53.707 -89.602 0.216 1.00 0.00 H ATOM 466 HE2 LYS A 29 55.705 -88.891 1.618 1.00 0.00 H ATOM 467 HE3 LYS A 29 55.814 -90.510 0.856 1.00 0.00 H ATOM 468 HZ1 LYS A 29 57.856 -89.195 0.597 1.00 0.00 H ATOM 469 HZ2 LYS A 29 56.976 -88.002 -0.233 1.00 0.00 H ATOM 470 HZ3 LYS A 29 57.133 -89.560 -0.894 1.00 0.00 H ATOM 471 N ILE A 30 52.092 -88.096 -5.009 1.00 4.57 N ATOM 472 CA ILE A 30 50.855 -87.794 -5.734 1.00 5.58 C ATOM 473 C ILE A 30 50.864 -88.499 -7.095 1.00 7.26 C ATOM 474 O ILE A 30 49.841 -89.021 -7.529 1.00 9.46 O ATOM 475 CB ILE A 30 50.697 -86.281 -5.905 1.00 5.36 C ATOM 476 CG1 ILE A 30 50.396 -85.675 -4.526 1.00 2.94 C ATOM 477 CG2 ILE A 30 49.541 -85.987 -6.874 1.00 2.78 C ATOM 478 CD1 ILE A 30 50.293 -84.151 -4.620 1.00 2.00 C ATOM 479 H ILE A 30 52.726 -87.371 -4.827 1.00 0.00 H ATOM 480 HA ILE A 30 49.999 -88.169 -5.183 1.00 0.00 H ATOM 481 HB ILE A 30 51.616 -85.864 -6.290 1.00 0.00 H ATOM 482 HG12 ILE A 30 49.462 -86.072 -4.157 1.00 0.00 H ATOM 483 HG13 ILE A 30 51.194 -85.936 -3.846 1.00 0.00 H ATOM 484 HG21 ILE A 30 48.685 -86.585 -6.601 1.00 0.00 H ATOM 485 HG22 ILE A 30 49.845 -86.235 -7.880 1.00 0.00 H ATOM 486 HG23 ILE A 30 49.278 -84.942 -6.829 1.00 0.00 H ATOM 487 HD11 ILE A 30 49.303 -83.882 -4.961 1.00 0.00 H ATOM 488 HD12 ILE A 30 51.029 -83.779 -5.318 1.00 0.00 H ATOM 489 HD13 ILE A 30 50.467 -83.718 -3.647 1.00 0.00 H ATOM 490 N GLN A 31 52.015 -88.518 -7.763 1.00 7.06 N ATOM 491 CA GLN A 31 52.122 -89.175 -9.067 1.00 8.67 C ATOM 492 C GLN A 31 51.773 -90.651 -8.922 1.00 10.90 C ATOM 493 O GLN A 31 51.059 -91.225 -9.745 1.00 9.63 O ATOM 494 CB GLN A 31 53.560 -89.044 -9.582 1.00 9.12 C ATOM 495 CG GLN A 31 53.710 -89.782 -10.917 1.00 10.76 C ATOM 496 CD GLN A 31 55.105 -89.545 -11.488 1.00 13.78 C ATOM 497 OE1 GLN A 31 56.060 -89.355 -10.735 1.00 14.48 O ATOM 498 NE2 GLN A 31 55.280 -89.548 -12.781 1.00 14.76 N ATOM 499 H GLN A 31 52.808 -88.089 -7.380 1.00 0.00 H ATOM 500 HA GLN A 31 51.441 -88.705 -9.760 1.00 0.00 H ATOM 501 HB2 GLN A 31 53.795 -87.999 -9.723 1.00 0.00 H ATOM 502 HB3 GLN A 31 54.237 -89.470 -8.858 1.00 0.00 H ATOM 503 HG2 GLN A 31 53.566 -90.841 -10.761 1.00 0.00 H ATOM 504 HG3 GLN A 31 52.974 -89.419 -11.619 1.00 0.00 H ATOM 505 HE21 GLN A 31 54.519 -89.702 -13.379 1.00 0.00 H ATOM 506 HE22 GLN A 31 56.173 -89.395 -13.155 1.00 0.00 H ATOM 507 N ASP A 32 52.309 -91.252 -7.880 1.00 10.93 N ATOM 508 CA ASP A 32 52.080 -92.669 -7.640 1.00 14.01 C ATOM 509 C ASP A 32 50.596 -92.960 -7.413 1.00 14.04 C ATOM 510 O ASP A 32 50.083 -93.987 -7.859 1.00 13.39 O ATOM 511 CB ASP A 32 52.880 -93.125 -6.418 1.00 18.01 C ATOM 512 CG ASP A 32 52.655 -94.613 -6.172 1.00 24.33 C ATOM 513 OD1 ASP A 32 53.135 -95.405 -6.966 1.00 26.29 O ATOM 514 OD2 ASP A 32 52.005 -94.939 -5.192 1.00 25.17 O ATOM 515 H ASP A 32 52.894 -90.736 -7.280 1.00 0.00 H ATOM 516 HA ASP A 32 52.417 -93.227 -8.500 1.00 0.00 H ATOM 517 HB2 ASP A 32 53.932 -92.946 -6.591 1.00 0.00 H ATOM 518 HB3 ASP A 32 52.560 -92.567 -5.551 1.00 0.00 H ATOM 519 N LYS A 33 49.922 -92.077 -6.678 1.00 14.22 N ATOM 520 CA LYS A 33 48.509 -92.276 -6.350 1.00 14.00 C ATOM 521 C LYS A 33 47.544 -91.869 -7.475 1.00 12.37 C ATOM 522 O LYS A 33 46.531 -92.538 -7.679 1.00 12.17 O ATOM 523 CB LYS A 33 48.139 -91.475 -5.093 1.00 18.62 C ATOM 524 CG LYS A 33 49.096 -91.804 -3.916 1.00 24.00 C ATOM 525 CD LYS A 33 48.292 -92.074 -2.637 1.00 27.61 C ATOM 526 CE LYS A 33 49.223 -92.025 -1.423 1.00 27.64 C ATOM 527 NZ LYS A 33 48.480 -92.462 -0.207 1.00 30.06 N ATOM 528 H LYS A 33 50.394 -91.300 -6.312 1.00 0.00 H ATOM 529 HA LYS A 33 48.347 -93.325 -6.163 1.00 0.00 H ATOM 530 HB2 LYS A 33 48.202 -90.425 -5.345 1.00 0.00 H ATOM 531 HB3 LYS A 33 47.123 -91.705 -4.815 1.00 0.00 H ATOM 532 HG2 LYS A 33 49.690 -92.676 -4.151 1.00 0.00 H ATOM 533 HG3 LYS A 33 49.750 -90.965 -3.743 1.00 0.00 H ATOM 534 HD2 LYS A 33 47.521 -91.324 -2.532 1.00 0.00 H ATOM 535 HD3 LYS A 33 47.836 -93.051 -2.700 1.00 0.00 H ATOM 536 HE2 LYS A 33 50.064 -92.682 -1.587 1.00 0.00 H ATOM 537 HE3 LYS A 33 49.578 -91.014 -1.284 1.00 0.00 H ATOM 538 HZ1 LYS A 33 47.521 -92.060 -0.223 1.00 0.00 H ATOM 539 HZ2 LYS A 33 48.982 -92.131 0.642 1.00 0.00 H ATOM 540 HZ3 LYS A 33 48.418 -93.499 -0.192 1.00 0.00 H ATOM 541 N GLU A 34 47.791 -90.734 -8.136 1.00 10.11 N ATOM 542 CA GLU A 34 46.846 -90.223 -9.152 1.00 10.07 C ATOM 543 C GLU A 34 47.330 -90.285 -10.608 1.00 9.32 C ATOM 544 O GLU A 34 46.537 -90.114 -11.534 1.00 11.61 O ATOM 545 CB GLU A 34 46.499 -88.777 -8.766 1.00 14.77 C ATOM 546 CG GLU A 34 45.692 -88.795 -7.459 1.00 18.75 C ATOM 547 CD GLU A 34 44.298 -89.370 -7.701 1.00 22.28 C ATOM 548 OE1 GLU A 34 43.872 -89.379 -8.844 1.00 21.95 O ATOM 549 OE2 GLU A 34 43.679 -89.797 -6.739 1.00 25.19 O ATOM 550 H GLU A 34 48.572 -90.193 -7.883 1.00 0.00 H ATOM 551 HA GLU A 34 45.931 -90.794 -9.100 1.00 0.00 H ATOM 552 HB2 GLU A 34 47.416 -88.224 -8.612 1.00 0.00 H ATOM 553 HB3 GLU A 34 45.931 -88.324 -9.562 1.00 0.00 H ATOM 554 HG2 GLU A 34 46.229 -89.441 -6.781 1.00 0.00 H ATOM 555 HG3 GLU A 34 45.613 -87.794 -7.059 1.00 0.00 H ATOM 556 N GLY A 35 48.611 -90.566 -10.809 1.00 7.22 N ATOM 557 CA GLY A 35 49.149 -90.687 -12.168 1.00 6.29 C ATOM 558 C GLY A 35 49.462 -89.334 -12.814 1.00 6.93 C ATOM 559 O GLY A 35 49.736 -89.253 -14.011 1.00 7.41 O ATOM 560 H GLY A 35 49.210 -90.719 -10.045 1.00 0.00 H ATOM 561 HA2 GLY A 35 50.056 -91.270 -12.122 1.00 0.00 H ATOM 562 HA3 GLY A 35 48.429 -91.198 -12.792 1.00 0.00 H ATOM 563 N ILE A 36 49.416 -88.282 -12.010 1.00 5.86 N ATOM 564 CA ILE A 36 49.696 -86.931 -12.506 1.00 6.07 C ATOM 565 C ILE A 36 51.215 -86.697 -12.512 1.00 6.36 C ATOM 566 O ILE A 36 51.875 -86.973 -11.510 1.00 6.18 O ATOM 567 CB ILE A 36 49.027 -85.902 -11.583 1.00 7.47 C ATOM 568 CG1 ILE A 36 47.532 -86.243 -11.386 1.00 8.52 C ATOM 569 CG2 ILE A 36 49.145 -84.507 -12.207 1.00 7.36 C ATOM 570 CD1 ILE A 36 47.032 -85.624 -10.076 1.00 9.49 C ATOM 571 H ILE A 36 49.180 -88.409 -11.064 1.00 0.00 H ATOM 572 HA ILE A 36 49.298 -86.828 -13.502 1.00 0.00 H ATOM 573 HB ILE A 36 49.530 -85.910 -10.625 1.00 0.00 H ATOM 574 HG12 ILE A 36 46.955 -85.851 -12.211 1.00 0.00 H ATOM 575 HG13 ILE A 36 47.401 -87.313 -11.339 1.00 0.00 H ATOM 576 HG21 ILE A 36 48.864 -83.763 -11.479 1.00 0.00 H ATOM 577 HG22 ILE A 36 48.488 -84.439 -13.061 1.00 0.00 H ATOM 578 HG23 ILE A 36 50.161 -84.336 -12.524 1.00 0.00 H ATOM 579 HD11 ILE A 36 47.108 -84.548 -10.135 1.00 0.00 H ATOM 580 HD12 ILE A 36 47.633 -85.982 -9.254 1.00 0.00 H ATOM 581 HD13 ILE A 36 46.001 -85.903 -9.917 1.00 0.00 H ATOM 582 N PRO A 37 51.799 -86.216 -13.595 1.00 8.65 N ATOM 583 CA PRO A 37 53.278 -85.989 -13.648 1.00 9.18 C ATOM 584 C PRO A 37 53.709 -84.739 -12.835 1.00 9.85 C ATOM 585 O PRO A 37 53.087 -83.684 -12.954 1.00 8.51 O ATOM 586 CB PRO A 37 53.553 -85.820 -15.144 1.00 11.42 C ATOM 587 CG PRO A 37 52.303 -85.199 -15.656 1.00 9.27 C ATOM 588 CD PRO A 37 51.157 -85.840 -14.871 1.00 8.33 C ATOM 589 HA PRO A 37 53.757 -86.853 -13.256 1.00 0.00 H ATOM 590 HB2 PRO A 37 54.396 -85.158 -15.304 1.00 0.00 H ATOM 591 HB3 PRO A 37 53.715 -86.773 -15.616 1.00 0.00 H ATOM 592 HG2 PRO A 37 52.342 -84.143 -15.468 1.00 0.00 H ATOM 593 HG3 PRO A 37 52.174 -85.349 -16.715 1.00 0.00 H ATOM 594 HD2 PRO A 37 50.360 -85.126 -14.711 1.00 0.00 H ATOM 595 HD3 PRO A 37 50.790 -86.719 -15.378 1.00 0.00 H ATOM 596 N PRO A 38 54.749 -84.837 -12.003 1.00 8.71 N ATOM 597 CA PRO A 38 55.233 -83.685 -11.161 1.00 9.08 C ATOM 598 C PRO A 38 55.453 -82.368 -11.923 1.00 9.28 C ATOM 599 O PRO A 38 55.322 -81.295 -11.334 1.00 6.50 O ATOM 600 CB PRO A 38 56.572 -84.176 -10.593 1.00 10.31 C ATOM 601 CG PRO A 38 56.465 -85.660 -10.565 1.00 10.81 C ATOM 602 CD PRO A 38 55.573 -86.049 -11.747 1.00 12.00 C ATOM 603 HA PRO A 38 54.524 -83.490 -10.378 1.00 0.00 H ATOM 604 HB2 PRO A 38 57.391 -83.872 -11.237 1.00 0.00 H ATOM 605 HB3 PRO A 38 56.722 -83.793 -9.596 1.00 0.00 H ATOM 606 HG2 PRO A 38 57.446 -86.110 -10.668 1.00 0.00 H ATOM 607 HG3 PRO A 38 56.004 -85.982 -9.641 1.00 0.00 H ATOM 608 HD2 PRO A 38 56.171 -86.292 -12.617 1.00 0.00 H ATOM 609 HD3 PRO A 38 54.946 -86.880 -11.466 1.00 0.00 H ATOM 610 N ASP A 39 55.817 -82.429 -13.193 1.00 11.20 N ATOM 611 CA ASP A 39 56.081 -81.203 -13.949 1.00 14.96 C ATOM 612 C ASP A 39 54.792 -80.444 -14.255 1.00 13.99 C ATOM 613 O ASP A 39 54.825 -79.259 -14.583 1.00 13.75 O ATOM 614 CB ASP A 39 56.822 -81.548 -15.243 1.00 24.16 C ATOM 615 CG ASP A 39 57.288 -80.274 -15.940 1.00 31.06 C ATOM 616 OD1 ASP A 39 57.031 -79.205 -15.413 1.00 35.55 O ATOM 617 OD2 ASP A 39 57.894 -80.387 -16.993 1.00 34.22 O ATOM 618 H ASP A 39 55.945 -83.305 -13.620 1.00 0.00 H ATOM 619 HA ASP A 39 56.718 -80.583 -13.337 1.00 0.00 H ATOM 620 HB2 ASP A 39 57.680 -82.162 -15.010 1.00 0.00 H ATOM 621 HB3 ASP A 39 56.160 -82.093 -15.900 1.00 0.00 H ATOM 622 N GLN A 40 53.655 -81.131 -14.150 1.00 11.60 N ATOM 623 CA GLN A 40 52.358 -80.506 -14.424 1.00 10.76 C ATOM 624 C GLN A 40 51.639 -80.101 -13.142 1.00 8.01 C ATOM 625 O GLN A 40 50.514 -79.602 -13.183 1.00 8.96 O ATOM 626 CB GLN A 40 51.463 -81.459 -15.210 1.00 11.14 C ATOM 627 CG GLN A 40 52.082 -81.736 -16.579 1.00 14.85 C ATOM 628 CD GLN A 40 52.027 -80.483 -17.447 1.00 16.11 C ATOM 629 OE1 GLN A 40 52.980 -79.704 -17.476 1.00 20.52 O ATOM 630 NE2 GLN A 40 50.968 -80.249 -18.171 1.00 18.16 N ATOM 631 H GLN A 40 53.685 -82.068 -13.864 1.00 0.00 H ATOM 632 HA GLN A 40 52.515 -79.621 -15.026 1.00 0.00 H ATOM 633 HB2 GLN A 40 51.351 -82.384 -14.675 1.00 0.00 H ATOM 634 HB3 GLN A 40 50.499 -81.018 -15.334 1.00 0.00 H ATOM 635 HG2 GLN A 40 53.109 -82.037 -16.451 1.00 0.00 H ATOM 636 HG3 GLN A 40 51.531 -82.528 -17.063 1.00 0.00 H ATOM 637 HE21 GLN A 40 50.214 -80.875 -18.154 1.00 0.00 H ATOM 638 HE22 GLN A 40 50.926 -79.447 -18.733 1.00 0.00 H ATOM 639 N GLN A 41 52.271 -80.365 -12.005 1.00 6.52 N ATOM 640 CA GLN A 41 51.654 -80.070 -10.708 1.00 3.87 C ATOM 641 C GLN A 41 52.252 -78.859 -9.999 1.00 4.79 C ATOM 642 O GLN A 41 53.469 -78.678 -9.946 1.00 6.34 O ATOM 643 CB GLN A 41 51.819 -81.285 -9.792 1.00 4.20 C ATOM 644 CG GLN A 41 50.903 -82.414 -10.246 1.00 3.20 C ATOM 645 CD GLN A 41 51.044 -83.595 -9.291 1.00 4.89 C ATOM 646 OE1 GLN A 41 50.609 -83.521 -8.143 1.00 5.21 O ATOM 647 NE2 GLN A 41 51.631 -84.686 -9.700 1.00 7.13 N ATOM 648 H GLN A 41 53.151 -80.798 -12.040 1.00 0.00 H ATOM 649 HA GLN A 41 50.595 -79.902 -10.844 1.00 0.00 H ATOM 650 HB2 GLN A 41 52.841 -81.623 -9.839 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.577 -81.015 -8.774 1.00 0.00 H ATOM 652 HG2 GLN A 41 49.880 -82.071 -10.247 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.194 -82.735 -11.234 1.00 0.00 H ATOM 654 HE21 GLN A 41 51.977 -84.743 -10.615 1.00 0.00 H ATOM 655 HE22 GLN A 41 51.726 -85.449 -9.092 1.00 0.00 H ATOM 656 N ARG A 42 51.358 -78.076 -9.394 1.00 5.73 N ATOM 657 CA ARG A 42 51.734 -76.909 -8.600 1.00 6.97 C ATOM 658 C ARG A 42 51.089 -77.043 -7.225 1.00 7.15 C ATOM 659 O ARG A 42 49.871 -77.170 -7.117 1.00 7.33 O ATOM 660 CB ARG A 42 51.268 -75.611 -9.264 1.00 13.23 C ATOM 661 CG ARG A 42 52.090 -75.345 -10.520 1.00 21.27 C ATOM 662 CD ARG A 42 51.613 -74.047 -11.172 1.00 26.14 C ATOM 663 NE ARG A 42 52.385 -73.777 -12.380 1.00 32.26 N ATOM 664 CZ ARG A 42 52.462 -72.552 -12.888 1.00 34.32 C ATOM 665 NH1 ARG A 42 51.582 -71.649 -12.551 1.00 35.30 N ATOM 666 NH2 ARG A 42 53.418 -72.252 -13.723 1.00 36.39 N ATOM 667 H ARG A 42 50.411 -78.315 -9.455 1.00 0.00 H ATOM 668 HA ARG A 42 52.803 -76.882 -8.484 1.00 0.00 H ATOM 669 HB2 ARG A 42 50.237 -75.709 -9.543 1.00 0.00 H ATOM 670 HB3 ARG A 42 51.383 -74.787 -8.578 1.00 0.00 H ATOM 671 HG2 ARG A 42 53.132 -75.255 -10.253 1.00 0.00 H ATOM 672 HG3 ARG A 42 51.961 -76.162 -11.212 1.00 0.00 H ATOM 673 HD2 ARG A 42 50.568 -74.138 -11.428 1.00 0.00 H ATOM 674 HD3 ARG A 42 51.739 -73.231 -10.474 1.00 0.00 H ATOM 675 HE ARG A 42 52.855 -74.513 -12.825 1.00 0.00 H ATOM 676 HH11 ARG A 42 50.849 -71.879 -11.910 1.00 0.00 H ATOM 677 HH12 ARG A 42 51.640 -70.727 -12.933 1.00 0.00 H ATOM 678 HH21 ARG A 42 54.092 -72.945 -13.980 1.00 0.00 H ATOM 679 HH22 ARG A 42 53.478 -71.330 -14.105 1.00 0.00 H ATOM 680 N LEU A 43 51.904 -77.025 -6.173 1.00 4.65 N ATOM 681 CA LEU A 43 51.395 -77.157 -4.804 1.00 3.51 C ATOM 682 C LEU A 43 51.385 -75.803 -4.119 1.00 5.56 C ATOM 683 O LEU A 43 52.368 -75.063 -4.153 1.00 4.19 O ATOM 684 CB LEU A 43 52.264 -78.158 -4.031 1.00 3.74 C ATOM 685 CG LEU A 43 52.065 -79.592 -4.544 1.00 6.32 C ATOM 686 CD1 LEU A 43 53.100 -80.496 -3.870 1.00 9.55 C ATOM 687 CD2 LEU A 43 50.652 -80.097 -4.192 1.00 6.41 C ATOM 688 H LEU A 43 52.869 -76.921 -6.320 1.00 0.00 H ATOM 689 HA LEU A 43 50.380 -77.519 -4.835 1.00 0.00 H ATOM 690 HB2 LEU A 43 53.305 -77.883 -4.125 1.00 0.00 H ATOM 691 HB3 LEU A 43 51.965 -78.095 -2.996 1.00 0.00 H ATOM 692 HG LEU A 43 52.206 -79.616 -5.615 1.00 0.00 H ATOM 693 HD11 LEU A 43 53.083 -80.331 -2.803 1.00 0.00 H ATOM 694 HD12 LEU A 43 54.083 -80.266 -4.254 1.00 0.00 H ATOM 695 HD13 LEU A 43 52.866 -81.530 -4.079 1.00 0.00 H ATOM 696 HD21 LEU A 43 50.639 -81.178 -4.205 1.00 0.00 H ATOM 697 HD22 LEU A 43 49.944 -79.729 -4.915 1.00 0.00 H ATOM 698 HD23 LEU A 43 50.372 -79.750 -3.208 1.00 0.00 H ATOM 699 N ILE A 44 50.239 -75.475 -3.526 1.00 4.58 N ATOM 700 CA ILE A 44 50.061 -74.190 -2.858 1.00 5.55 C ATOM 701 C ILE A 44 49.581 -74.366 -1.423 1.00 5.46 C ATOM 702 O ILE A 44 48.678 -75.158 -1.143 1.00 6.04 O ATOM 703 CB ILE A 44 49.055 -73.356 -3.665 1.00 6.80 C ATOM 704 CG1 ILE A 44 49.519 -73.336 -5.152 1.00 10.31 C ATOM 705 CG2 ILE A 44 48.980 -71.935 -3.082 1.00 7.39 C ATOM 706 CD1 ILE A 44 49.168 -72.016 -5.848 1.00 13.90 C ATOM 707 H ILE A 44 49.485 -76.099 -3.568 1.00 0.00 H ATOM 708 HA ILE A 44 51.001 -73.654 -2.842 1.00 0.00 H ATOM 709 HB ILE A 44 48.079 -73.817 -3.598 1.00 0.00 H ATOM 710 HG12 ILE A 44 50.591 -73.472 -5.203 1.00 0.00 H ATOM 711 HG13 ILE A 44 49.040 -74.148 -5.682 1.00 0.00 H ATOM 712 HG21 ILE A 44 48.160 -71.402 -3.541 1.00 0.00 H ATOM 713 HG22 ILE A 44 49.904 -71.414 -3.280 1.00 0.00 H ATOM 714 HG23 ILE A 44 48.817 -71.987 -2.015 1.00 0.00 H ATOM 715 HD11 ILE A 44 48.159 -71.729 -5.592 1.00 0.00 H ATOM 716 HD12 ILE A 44 49.247 -72.141 -6.918 1.00 0.00 H ATOM 717 HD13 ILE A 44 49.856 -71.249 -5.523 1.00 0.00 H ATOM 718 N PHE A 45 50.191 -73.594 -0.524 1.00 6.75 N ATOM 719 CA PHE A 45 49.831 -73.624 0.892 1.00 4.70 C ATOM 720 C PHE A 45 49.795 -72.203 1.441 1.00 6.34 C ATOM 721 O PHE A 45 50.745 -71.437 1.277 1.00 5.45 O ATOM 722 CB PHE A 45 50.836 -74.466 1.682 1.00 5.51 C ATOM 723 CG PHE A 45 50.514 -74.388 3.156 1.00 5.98 C ATOM 724 CD1 PHE A 45 49.627 -75.308 3.729 1.00 5.87 C ATOM 725 CD2 PHE A 45 51.101 -73.394 3.948 1.00 6.86 C ATOM 726 CE1 PHE A 45 49.328 -75.233 5.095 1.00 6.64 C ATOM 727 CE2 PHE A 45 50.802 -73.319 5.314 1.00 6.68 C ATOM 728 CZ PHE A 45 49.916 -74.239 5.887 1.00 6.84 C ATOM 729 H PHE A 45 50.888 -72.977 -0.825 1.00 0.00 H ATOM 730 HA PHE A 45 48.849 -74.066 0.999 1.00 0.00 H ATOM 731 HB2 PHE A 45 50.778 -75.494 1.356 1.00 0.00 H ATOM 732 HB3 PHE A 45 51.830 -74.092 1.512 1.00 0.00 H ATOM 733 HD1 PHE A 45 49.175 -76.074 3.119 1.00 0.00 H ATOM 734 HD2 PHE A 45 51.785 -72.685 3.506 1.00 0.00 H ATOM 735 HE1 PHE A 45 48.644 -75.942 5.538 1.00 0.00 H ATOM 736 HE2 PHE A 45 51.255 -72.553 5.925 1.00 0.00 H ATOM 737 HZ PHE A 45 49.684 -74.181 6.941 1.00 0.00 H ATOM 738 N ALA A 46 48.697 -71.863 2.098 1.00 6.53 N ATOM 739 CA ALA A 46 48.531 -70.540 2.685 1.00 7.15 C ATOM 740 C ALA A 46 48.844 -69.427 1.686 1.00 9.00 C ATOM 741 O ALA A 46 49.410 -68.395 2.045 1.00 11.15 O ATOM 742 CB ALA A 46 49.403 -70.422 3.937 1.00 8.99 C ATOM 743 H ALA A 46 47.982 -72.525 2.206 1.00 0.00 H ATOM 744 HA ALA A 46 47.500 -70.440 2.988 1.00 0.00 H ATOM 745 HB1 ALA A 46 49.156 -69.511 4.462 1.00 0.00 H ATOM 746 HB2 ALA A 46 50.445 -70.400 3.650 1.00 0.00 H ATOM 747 HB3 ALA A 46 49.225 -71.269 4.582 1.00 0.00 H ATOM 748 N GLY A 47 48.410 -69.627 0.440 1.00 9.35 N ATOM 749 CA GLY A 47 48.588 -68.610 -0.595 1.00 11.68 C ATOM 750 C GLY A 47 49.985 -68.579 -1.212 1.00 11.14 C ATOM 751 O GLY A 47 50.250 -67.739 -2.072 1.00 13.93 O ATOM 752 H GLY A 47 47.924 -70.449 0.225 1.00 0.00 H ATOM 753 HA2 GLY A 47 47.874 -68.776 -1.388 1.00 0.00 H ATOM 754 HA3 GLY A 47 48.386 -67.644 -0.155 1.00 0.00 H ATOM 755 N LYS A 48 50.895 -69.461 -0.776 1.00 10.47 N ATOM 756 CA LYS A 48 52.266 -69.463 -1.313 1.00 8.82 C ATOM 757 C LYS A 48 52.554 -70.728 -2.123 1.00 7.68 C ATOM 758 O LYS A 48 52.196 -71.832 -1.714 1.00 6.47 O ATOM 759 CB LYS A 48 53.287 -69.390 -0.166 1.00 9.74 C ATOM 760 CG LYS A 48 52.921 -68.267 0.816 1.00 14.14 C ATOM 761 CD LYS A 48 53.649 -68.489 2.146 1.00 16.32 C ATOM 762 CE LYS A 48 55.159 -68.389 1.932 1.00 20.04 C ATOM 763 NZ LYS A 48 55.834 -68.216 3.250 1.00 23.92 N ATOM 764 H LYS A 48 50.663 -70.094 -0.070 1.00 0.00 H ATOM 765 HA LYS A 48 52.411 -68.602 -1.951 1.00 0.00 H ATOM 766 HB2 LYS A 48 53.287 -70.344 0.341 1.00 0.00 H ATOM 767 HB3 LYS A 48 54.276 -69.212 -0.563 1.00 0.00 H ATOM 768 HG2 LYS A 48 53.219 -67.316 0.399 1.00 0.00 H ATOM 769 HG3 LYS A 48 51.858 -68.264 0.993 1.00 0.00 H ATOM 770 HD2 LYS A 48 53.335 -67.738 2.856 1.00 0.00 H ATOM 771 HD3 LYS A 48 53.407 -69.469 2.528 1.00 0.00 H ATOM 772 HE2 LYS A 48 55.515 -69.292 1.460 1.00 0.00 H ATOM 773 HE3 LYS A 48 55.379 -67.541 1.301 1.00 0.00 H ATOM 774 HZ1 LYS A 48 56.833 -68.491 3.167 1.00 0.00 H ATOM 775 HZ2 LYS A 48 55.366 -68.817 3.959 1.00 0.00 H ATOM 776 HZ3 LYS A 48 55.774 -67.221 3.543 1.00 0.00 H ATOM 777 N GLN A 49 53.241 -70.561 -3.256 1.00 8.89 N ATOM 778 CA GLN A 49 53.610 -71.709 -4.082 1.00 7.18 C ATOM 779 C GLN A 49 54.818 -72.393 -3.443 1.00 8.23 C ATOM 780 O GLN A 49 55.808 -71.736 -3.121 1.00 9.70 O ATOM 781 CB GLN A 49 53.950 -71.260 -5.507 1.00 11.67 C ATOM 782 CG GLN A 49 52.674 -70.825 -6.230 1.00 15.82 C ATOM 783 CD GLN A 49 53.016 -70.306 -7.623 1.00 20.21 C ATOM 784 OE1 GLN A 49 52.548 -70.853 -8.621 1.00 23.23 O ATOM 785 NE2 GLN A 49 53.806 -69.275 -7.750 1.00 20.67 N ATOM 786 H GLN A 49 53.533 -69.662 -3.524 1.00 0.00 H ATOM 787 HA GLN A 49 52.783 -72.405 -4.110 1.00 0.00 H ATOM 788 HB2 GLN A 49 54.640 -70.432 -5.467 1.00 0.00 H ATOM 789 HB3 GLN A 49 54.400 -72.080 -6.043 1.00 0.00 H ATOM 790 HG2 GLN A 49 52.010 -71.672 -6.318 1.00 0.00 H ATOM 791 HG3 GLN A 49 52.189 -70.044 -5.665 1.00 0.00 H ATOM 792 HE21 GLN A 49 54.175 -68.839 -6.953 1.00 0.00 H ATOM 793 HE22 GLN A 49 54.028 -68.935 -8.642 1.00 0.00 H ATOM 794 N LEU A 50 54.735 -73.708 -3.254 1.00 6.51 N ATOM 795 CA LEU A 50 55.835 -74.456 -2.642 1.00 7.41 C ATOM 796 C LEU A 50 56.860 -74.894 -3.694 1.00 8.27 C ATOM 797 O LEU A 50 56.496 -75.347 -4.779 1.00 8.34 O ATOM 798 CB LEU A 50 55.284 -75.688 -1.920 1.00 7.13 C ATOM 799 CG LEU A 50 54.158 -75.275 -0.967 1.00 7.53 C ATOM 800 CD1 LEU A 50 53.564 -76.526 -0.312 1.00 8.14 C ATOM 801 CD2 LEU A 50 54.706 -74.332 0.115 1.00 9.11 C ATOM 802 H LEU A 50 53.920 -74.183 -3.520 1.00 0.00 H ATOM 803 HA LEU A 50 56.331 -73.831 -1.914 1.00 0.00 H ATOM 804 HB2 LEU A 50 54.905 -76.400 -2.640 1.00 0.00 H ATOM 805 HB3 LEU A 50 56.080 -76.147 -1.361 1.00 0.00 H ATOM 806 HG LEU A 50 53.392 -74.770 -1.538 1.00 0.00 H ATOM 807 HD11 LEU A 50 53.414 -77.290 -1.061 1.00 0.00 H ATOM 808 HD12 LEU A 50 52.617 -76.279 0.143 1.00 0.00 H ATOM 809 HD13 LEU A 50 54.242 -76.892 0.445 1.00 0.00 H ATOM 810 HD21 LEU A 50 54.056 -74.347 0.976 1.00 0.00 H ATOM 811 HD22 LEU A 50 54.757 -73.327 -0.274 1.00 0.00 H ATOM 812 HD23 LEU A 50 55.691 -74.654 0.408 1.00 0.00 H ATOM 813 N GLU A 51 58.149 -74.736 -3.364 1.00 9.43 N ATOM 814 CA GLU A 51 59.226 -75.100 -4.300 1.00 11.90 C ATOM 815 C GLU A 51 59.707 -76.540 -4.099 1.00 11.49 C ATOM 816 O GLU A 51 59.639 -77.083 -2.999 1.00 9.88 O ATOM 817 CB GLU A 51 60.403 -74.133 -4.156 1.00 16.56 C ATOM 818 CG GLU A 51 60.001 -72.760 -4.701 1.00 26.06 C ATOM 819 CD GLU A 51 61.163 -71.781 -4.565 1.00 29.86 C ATOM 820 OE1 GLU A 51 62.121 -72.119 -3.889 1.00 32.13 O ATOM 821 OE2 GLU A 51 61.079 -70.709 -5.141 1.00 33.44 O ATOM 822 H GLU A 51 58.380 -74.350 -2.494 1.00 0.00 H ATOM 823 HA GLU A 51 58.836 -75.026 -5.305 1.00 0.00 H ATOM 824 HB2 GLU A 51 60.675 -74.053 -3.114 1.00 0.00 H ATOM 825 HB3 GLU A 51 61.243 -74.503 -4.724 1.00 0.00 H ATOM 826 HG2 GLU A 51 59.743 -72.868 -5.744 1.00 0.00 H ATOM 827 HG3 GLU A 51 59.144 -72.379 -4.165 1.00 0.00 H ATOM 828 N ASP A 52 60.168 -77.149 -5.202 1.00 12.71 N ATOM 829 CA ASP A 52 60.633 -78.542 -5.186 1.00 16.56 C ATOM 830 C ASP A 52 61.917 -78.750 -4.367 1.00 15.83 C ATOM 831 O ASP A 52 62.219 -79.878 -3.978 1.00 17.21 O ATOM 832 CB ASP A 52 60.853 -79.025 -6.623 1.00 21.05 C ATOM 833 CG ASP A 52 59.516 -79.179 -7.336 1.00 25.12 C ATOM 834 OD1 ASP A 52 59.069 -78.215 -7.936 1.00 25.82 O ATOM 835 OD2 ASP A 52 58.960 -80.261 -7.269 1.00 28.37 O ATOM 836 H ASP A 52 60.178 -76.668 -6.048 1.00 0.00 H ATOM 837 HA ASP A 52 59.877 -79.153 -4.740 1.00 0.00 H ATOM 838 HB2 ASP A 52 61.463 -78.318 -7.158 1.00 0.00 H ATOM 839 HB3 ASP A 52 61.343 -79.979 -6.602 1.00 0.00 H ATOM 840 N GLY A 53 62.682 -77.690 -4.119 1.00 15.00 N ATOM 841 CA GLY A 53 63.937 -77.820 -3.357 1.00 11.77 C ATOM 842 C GLY A 53 63.766 -77.537 -1.855 1.00 11.10 C ATOM 843 O GLY A 53 64.747 -77.559 -1.112 1.00 11.25 O ATOM 844 H GLY A 53 62.413 -76.811 -4.458 1.00 0.00 H ATOM 845 HA2 GLY A 53 64.321 -78.825 -3.472 1.00 0.00 H ATOM 846 HA3 GLY A 53 64.654 -77.125 -3.766 1.00 0.00 H ATOM 847 N ARG A 54 62.541 -77.280 -1.409 1.00 8.53 N ATOM 848 CA ARG A 54 62.294 -77.004 0.024 1.00 9.05 C ATOM 849 C ARG A 54 61.506 -78.148 0.688 1.00 8.96 C ATOM 850 O ARG A 54 60.956 -79.010 0.001 1.00 11.60 O ATOM 851 CB ARG A 54 61.499 -75.709 0.151 1.00 7.97 C ATOM 852 CG ARG A 54 62.263 -74.499 -0.418 1.00 9.62 C ATOM 853 CD ARG A 54 63.647 -74.346 0.227 1.00 12.20 C ATOM 854 NE ARG A 54 64.190 -73.024 -0.072 1.00 18.23 N ATOM 855 CZ ARG A 54 64.862 -72.791 -1.196 1.00 22.08 C ATOM 856 NH1 ARG A 54 65.586 -73.735 -1.732 1.00 25.50 N ATOM 857 NH2 ARG A 54 64.797 -71.618 -1.765 1.00 23.38 N ATOM 858 H ARG A 54 61.784 -77.282 -2.037 1.00 0.00 H ATOM 859 HA ARG A 54 63.232 -76.901 0.543 1.00 0.00 H ATOM 860 HB2 ARG A 54 60.584 -75.824 -0.404 1.00 0.00 H ATOM 861 HB3 ARG A 54 61.267 -75.530 1.191 1.00 0.00 H ATOM 862 HG2 ARG A 54 62.351 -74.575 -1.492 1.00 0.00 H ATOM 863 HG3 ARG A 54 61.686 -73.611 -0.208 1.00 0.00 H ATOM 864 HD2 ARG A 54 63.554 -74.456 1.296 1.00 0.00 H ATOM 865 HD3 ARG A 54 64.318 -75.100 -0.156 1.00 0.00 H ATOM 866 HE ARG A 54 64.057 -72.294 0.569 1.00 0.00 H ATOM 867 HH11 ARG A 54 65.637 -74.634 -1.298 1.00 0.00 H ATOM 868 HH12 ARG A 54 66.090 -73.560 -2.578 1.00 0.00 H ATOM 869 HH21 ARG A 54 64.242 -70.894 -1.355 1.00 0.00 H ATOM 870 HH22 ARG A 54 65.302 -71.443 -2.610 1.00 0.00 H ATOM 871 N THR A 55 61.466 -78.156 2.040 1.00 9.05 N ATOM 872 CA THR A 55 60.742 -79.201 2.795 1.00 9.03 C ATOM 873 C THR A 55 59.452 -78.671 3.430 1.00 8.15 C ATOM 874 O THR A 55 59.226 -77.466 3.518 1.00 5.91 O ATOM 875 CB THR A 55 61.593 -79.759 3.940 1.00 11.15 C ATOM 876 OG1 THR A 55 61.838 -78.735 4.895 1.00 11.95 O ATOM 877 CG2 THR A 55 62.923 -80.280 3.394 1.00 11.71 C ATOM 878 H THR A 55 61.927 -77.446 2.528 1.00 0.00 H ATOM 879 HA THR A 55 60.491 -80.006 2.134 1.00 0.00 H ATOM 880 HB THR A 55 61.060 -80.574 4.404 1.00 0.00 H ATOM 881 HG1 THR A 55 61.093 -78.710 5.500 1.00 0.00 H ATOM 882 HG21 THR A 55 62.736 -80.939 2.560 1.00 0.00 H ATOM 883 HG22 THR A 55 63.442 -80.824 4.173 1.00 0.00 H ATOM 884 HG23 THR A 55 63.531 -79.449 3.069 1.00 0.00 H ATOM 885 N LEU A 56 58.625 -79.616 3.897 1.00 6.91 N ATOM 886 CA LEU A 56 57.360 -79.276 4.565 1.00 8.29 C ATOM 887 C LEU A 56 57.606 -78.428 5.813 1.00 8.05 C ATOM 888 O LEU A 56 56.864 -77.480 6.071 1.00 10.17 O ATOM 889 CB LEU A 56 56.608 -80.545 4.997 1.00 6.60 C ATOM 890 CG LEU A 56 56.219 -81.398 3.785 1.00 7.73 C ATOM 891 CD1 LEU A 56 55.620 -82.716 4.284 1.00 9.85 C ATOM 892 CD2 LEU A 56 55.176 -80.665 2.928 1.00 8.64 C ATOM 893 H LEU A 56 58.876 -80.561 3.783 1.00 0.00 H ATOM 894 HA LEU A 56 56.732 -78.708 3.905 1.00 0.00 H ATOM 895 HB2 LEU A 56 57.243 -81.127 5.648 1.00 0.00 H ATOM 896 HB3 LEU A 56 55.714 -80.262 5.534 1.00 0.00 H ATOM 897 HG LEU A 56 57.104 -81.613 3.204 1.00 0.00 H ATOM 898 HD11 LEU A 56 54.801 -82.507 4.956 1.00 0.00 H ATOM 899 HD12 LEU A 56 56.378 -83.282 4.805 1.00 0.00 H ATOM 900 HD13 LEU A 56 55.259 -83.288 3.442 1.00 0.00 H ATOM 901 HD21 LEU A 56 55.659 -79.920 2.326 1.00 0.00 H ATOM 902 HD22 LEU A 56 54.451 -80.190 3.571 1.00 0.00 H ATOM 903 HD23 LEU A 56 54.673 -81.373 2.286 1.00 0.00 H ATOM 904 N SER A 57 58.623 -78.778 6.609 1.00 8.92 N ATOM 905 CA SER A 57 58.877 -78.019 7.833 1.00 9.00 C ATOM 906 C SER A 57 59.217 -76.561 7.535 1.00 9.44 C ATOM 907 O SER A 57 58.938 -75.676 8.345 1.00 10.91 O ATOM 908 CB SER A 57 59.991 -78.650 8.669 1.00 10.32 C ATOM 909 OG SER A 57 61.188 -78.681 7.900 1.00 13.59 O ATOM 910 H SER A 57 59.173 -79.553 6.401 1.00 0.00 H ATOM 911 HA SER A 57 57.969 -78.026 8.417 1.00 0.00 H ATOM 912 HB2 SER A 57 60.148 -78.036 9.539 1.00 0.00 H ATOM 913 HB3 SER A 57 59.698 -79.656 8.940 1.00 0.00 H ATOM 914 HG SER A 57 61.680 -79.467 8.148 1.00 0.00 H ATOM 915 N ASP A 58 59.821 -76.313 6.390 1.00 9.11 N ATOM 916 CA ASP A 58 60.192 -74.949 6.028 1.00 7.91 C ATOM 917 C ASP A 58 58.953 -74.064 5.905 1.00 9.12 C ATOM 918 O ASP A 58 59.023 -72.854 6.122 1.00 8.61 O ATOM 919 CB ASP A 58 60.962 -74.950 4.706 1.00 8.41 C ATOM 920 CG ASP A 58 62.339 -75.575 4.906 1.00 11.50 C ATOM 921 OD1 ASP A 58 62.788 -75.621 6.039 1.00 10.05 O ATOM 922 OD2 ASP A 58 62.921 -76.003 3.923 1.00 11.70 O ATOM 923 H ASP A 58 60.036 -77.057 5.782 1.00 0.00 H ATOM 924 HA ASP A 58 60.831 -74.546 6.800 1.00 0.00 H ATOM 925 HB2 ASP A 58 60.414 -75.510 3.965 1.00 0.00 H ATOM 926 HB3 ASP A 58 61.081 -73.938 4.352 1.00 0.00 H ATOM 927 N TYR A 59 57.814 -74.670 5.555 1.00 7.97 N ATOM 928 CA TYR A 59 56.559 -73.920 5.405 1.00 8.45 C ATOM 929 C TYR A 59 55.669 -74.061 6.638 1.00 10.98 C ATOM 930 O TYR A 59 54.485 -73.728 6.596 1.00 12.95 O ATOM 931 CB TYR A 59 55.779 -74.407 4.185 1.00 7.94 C ATOM 932 CG TYR A 59 56.502 -73.991 2.936 1.00 6.91 C ATOM 933 CD1 TYR A 59 56.228 -72.752 2.345 1.00 6.98 C ATOM 934 CD2 TYR A 59 57.451 -74.842 2.371 1.00 4.59 C ATOM 935 CE1 TYR A 59 56.907 -72.367 1.183 1.00 6.52 C ATOM 936 CE2 TYR A 59 58.128 -74.459 1.215 1.00 5.39 C ATOM 937 CZ TYR A 59 57.859 -73.222 0.618 1.00 6.76 C ATOM 938 OH TYR A 59 58.532 -72.846 -0.527 1.00 7.63 O ATOM 939 H TYR A 59 57.812 -75.640 5.405 1.00 0.00 H ATOM 940 HA TYR A 59 56.789 -72.871 5.284 1.00 0.00 H ATOM 941 HB2 TYR A 59 55.700 -75.484 4.209 1.00 0.00 H ATOM 942 HB3 TYR A 59 54.790 -73.972 4.193 1.00 0.00 H ATOM 943 HD1 TYR A 59 55.493 -72.094 2.784 1.00 0.00 H ATOM 944 HD2 TYR A 59 57.660 -75.798 2.829 1.00 0.00 H ATOM 945 HE1 TYR A 59 56.697 -71.412 0.726 1.00 0.00 H ATOM 946 HE2 TYR A 59 58.852 -75.119 0.783 1.00 0.00 H ATOM 947 HH TYR A 59 58.205 -73.382 -1.253 1.00 0.00 H ATOM 948 N ASN A 60 56.242 -74.557 7.735 1.00 12.38 N ATOM 949 CA ASN A 60 55.514 -74.749 8.985 1.00 13.94 C ATOM 950 C ASN A 60 54.203 -75.502 8.774 1.00 14.16 C ATOM 951 O ASN A 60 53.195 -75.195 9.411 1.00 14.26 O ATOM 952 CB ASN A 60 55.238 -73.407 9.667 1.00 19.23 C ATOM 953 CG ASN A 60 56.551 -72.702 9.985 1.00 22.65 C ATOM 954 OD1 ASN A 60 57.453 -73.302 10.570 1.00 25.45 O ATOM 955 ND2 ASN A 60 56.713 -71.453 9.640 1.00 24.09 N ATOM 956 H ASN A 60 57.183 -74.807 7.705 1.00 0.00 H ATOM 957 HA ASN A 60 56.138 -75.339 9.641 1.00 0.00 H ATOM 958 HB2 ASN A 60 54.647 -72.787 9.009 1.00 0.00 H ATOM 959 HB3 ASN A 60 54.693 -73.577 10.584 1.00 0.00 H ATOM 960 HD21 ASN A 60 55.992 -70.975 9.179 1.00 0.00 H ATOM 961 HD22 ASN A 60 57.554 -70.994 9.844 1.00 0.00 H ATOM 962 N ILE A 61 54.227 -76.510 7.905 1.00 11.08 N ATOM 963 CA ILE A 61 53.032 -77.317 7.662 1.00 11.78 C ATOM 964 C ILE A 61 52.935 -78.346 8.786 1.00 13.74 C ATOM 965 O ILE A 61 53.870 -79.112 9.021 1.00 14.60 O ATOM 966 CB ILE A 61 53.119 -77.959 6.269 1.00 11.80 C ATOM 967 CG1 ILE A 61 53.090 -76.842 5.222 1.00 11.56 C ATOM 968 CG2 ILE A 61 51.929 -78.893 6.034 1.00 13.29 C ATOM 969 CD1 ILE A 61 53.369 -77.407 3.825 1.00 11.42 C ATOM 970 H ILE A 61 55.066 -76.736 7.450 1.00 0.00 H ATOM 971 HA ILE A 61 52.161 -76.678 7.714 1.00 0.00 H ATOM 972 HB ILE A 61 54.041 -78.514 6.185 1.00 0.00 H ATOM 973 HG12 ILE A 61 52.117 -76.374 5.229 1.00 0.00 H ATOM 974 HG13 ILE A 61 53.840 -76.106 5.466 1.00 0.00 H ATOM 975 HG21 ILE A 61 51.874 -79.626 6.824 1.00 0.00 H ATOM 976 HG22 ILE A 61 52.049 -79.397 5.086 1.00 0.00 H ATOM 977 HG23 ILE A 61 51.023 -78.311 6.017 1.00 0.00 H ATOM 978 HD11 ILE A 61 52.737 -78.264 3.647 1.00 0.00 H ATOM 979 HD12 ILE A 61 54.405 -77.704 3.758 1.00 0.00 H ATOM 980 HD13 ILE A 61 53.164 -76.649 3.084 1.00 0.00 H ATOM 981 N GLN A 62 51.812 -78.319 9.517 1.00 13.97 N ATOM 982 CA GLN A 62 51.602 -79.206 10.670 1.00 15.52 C ATOM 983 C GLN A 62 50.600 -80.319 10.364 1.00 13.94 C ATOM 984 O GLN A 62 49.931 -80.311 9.330 1.00 12.15 O ATOM 985 CB GLN A 62 51.092 -78.363 11.839 1.00 19.53 C ATOM 986 CG GLN A 62 52.217 -77.460 12.347 1.00 26.38 C ATOM 987 CD GLN A 62 51.705 -76.572 13.476 1.00 30.61 C ATOM 988 OE1 GLN A 62 50.498 -76.370 13.609 1.00 33.23 O ATOM 989 NE2 GLN A 62 52.555 -76.026 14.301 1.00 32.71 N ATOM 990 H GLN A 62 51.122 -77.663 9.294 1.00 0.00 H ATOM 991 HA GLN A 62 52.548 -79.655 10.936 1.00 0.00 H ATOM 992 HB2 GLN A 62 50.261 -77.755 11.509 1.00 0.00 H ATOM 993 HB3 GLN A 62 50.767 -79.014 12.636 1.00 0.00 H ATOM 994 HG2 GLN A 62 53.030 -78.071 12.711 1.00 0.00 H ATOM 995 HG3 GLN A 62 52.570 -76.839 11.537 1.00 0.00 H ATOM 996 HE21 GLN A 62 53.516 -76.188 14.194 1.00 0.00 H ATOM 997 HE22 GLN A 62 52.233 -75.454 15.029 1.00 0.00 H ATOM 998 N LYS A 63 50.534 -81.288 11.277 1.00 11.73 N ATOM 999 CA LYS A 63 49.631 -82.417 11.077 1.00 11.97 C ATOM 1000 C LYS A 63 48.214 -81.949 10.752 1.00 10.41 C ATOM 1001 O LYS A 63 47.729 -80.955 11.294 1.00 9.59 O ATOM 1002 CB LYS A 63 49.578 -83.343 12.294 1.00 13.73 C ATOM 1003 CG LYS A 63 49.142 -82.526 13.516 1.00 16.98 C ATOM 1004 CD LYS A 63 49.315 -83.343 14.805 1.00 20.19 C ATOM 1005 CE LYS A 63 48.172 -84.350 14.953 1.00 23.42 C ATOM 1006 NZ LYS A 63 48.342 -85.104 16.227 1.00 25.97 N ATOM 1007 H LYS A 63 51.117 -81.254 12.061 1.00 0.00 H ATOM 1008 HA LYS A 63 49.999 -82.997 10.243 1.00 0.00 H ATOM 1009 HB2 LYS A 63 48.866 -84.133 12.109 1.00 0.00 H ATOM 1010 HB3 LYS A 63 50.554 -83.768 12.476 1.00 0.00 H ATOM 1011 HG2 LYS A 63 49.745 -81.632 13.578 1.00 0.00 H ATOM 1012 HG3 LYS A 63 48.104 -82.248 13.407 1.00 0.00 H ATOM 1013 HD2 LYS A 63 50.258 -83.869 14.772 1.00 0.00 H ATOM 1014 HD3 LYS A 63 49.307 -82.665 15.645 1.00 0.00 H ATOM 1015 HE2 LYS A 63 47.228 -83.826 14.967 1.00 0.00 H ATOM 1016 HE3 LYS A 63 48.187 -85.041 14.124 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 47.421 -85.197 16.701 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 49.003 -84.592 16.846 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 48.720 -86.051 16.022 1.00 0.00 H ATOM 1020 N GLU A 64 47.576 -82.675 9.838 1.00 10.04 N ATOM 1021 CA GLU A 64 46.221 -82.366 9.379 1.00 10.94 C ATOM 1022 C GLU A 64 46.149 -81.060 8.600 1.00 9.74 C ATOM 1023 O GLU A 64 45.071 -80.486 8.453 1.00 9.42 O ATOM 1024 CB GLU A 64 45.173 -82.320 10.495 1.00 18.31 C ATOM 1025 CG GLU A 64 45.024 -83.709 11.116 1.00 24.16 C ATOM 1026 CD GLU A 64 43.816 -83.724 12.048 1.00 29.00 C ATOM 1027 OE1 GLU A 64 43.290 -82.657 12.319 1.00 31.72 O ATOM 1028 OE2 GLU A 64 43.433 -84.801 12.474 1.00 32.61 O ATOM 1029 H GLU A 64 48.041 -83.442 9.441 1.00 0.00 H ATOM 1030 HA GLU A 64 45.921 -83.113 8.661 1.00 0.00 H ATOM 1031 HB2 GLU A 64 45.484 -81.611 11.246 1.00 0.00 H ATOM 1032 HB3 GLU A 64 44.220 -82.009 10.092 1.00 0.00 H ATOM 1033 HG2 GLU A 64 44.880 -84.429 10.325 1.00 0.00 H ATOM 1034 HG3 GLU A 64 45.907 -83.954 11.690 1.00 0.00 H ATOM 1035 N SER A 65 47.265 -80.627 8.036 1.00 6.85 N ATOM 1036 CA SER A 65 47.276 -79.438 7.200 1.00 6.90 C ATOM 1037 C SER A 65 46.709 -79.816 5.840 1.00 4.72 C ATOM 1038 O SER A 65 46.880 -80.946 5.383 1.00 3.91 O ATOM 1039 CB SER A 65 48.698 -78.907 7.049 1.00 7.28 C ATOM 1040 OG SER A 65 49.120 -78.322 8.274 1.00 10.56 O ATOM 1041 H SER A 65 48.088 -81.143 8.165 1.00 0.00 H ATOM 1042 HA SER A 65 46.650 -78.669 7.632 1.00 0.00 H ATOM 1043 HB2 SER A 65 49.357 -79.724 6.805 1.00 0.00 H ATOM 1044 HB3 SER A 65 48.721 -78.177 6.251 1.00 0.00 H ATOM 1045 HG SER A 65 49.958 -78.720 8.519 1.00 0.00 H ATOM 1046 N THR A 66 46.041 -78.864 5.183 1.00 4.48 N ATOM 1047 CA THR A 66 45.459 -79.101 3.863 1.00 3.80 C ATOM 1048 C THR A 66 46.211 -78.278 2.821 1.00 4.60 C ATOM 1049 O THR A 66 46.289 -77.053 2.917 1.00 5.33 O ATOM 1050 CB THR A 66 43.981 -78.695 3.852 1.00 2.85 C ATOM 1051 OG1 THR A 66 43.274 -79.464 4.816 1.00 2.15 O ATOM 1052 CG2 THR A 66 43.386 -78.949 2.464 1.00 3.40 C ATOM 1053 H THR A 66 45.943 -77.980 5.589 1.00 0.00 H ATOM 1054 HA THR A 66 45.537 -80.152 3.604 1.00 0.00 H ATOM 1055 HB THR A 66 43.895 -77.646 4.089 1.00 0.00 H ATOM 1056 HG1 THR A 66 42.504 -78.961 5.089 1.00 0.00 H ATOM 1057 HG21 THR A 66 43.812 -78.252 1.758 1.00 0.00 H ATOM 1058 HG22 THR A 66 42.314 -78.816 2.500 1.00 0.00 H ATOM 1059 HG23 THR A 66 43.613 -79.959 2.155 1.00 0.00 H ATOM 1060 N LEU A 67 46.718 -78.962 1.799 1.00 4.17 N ATOM 1061 CA LEU A 67 47.418 -78.304 0.700 1.00 3.85 C ATOM 1062 C LEU A 67 46.482 -78.284 -0.489 1.00 3.80 C ATOM 1063 O LEU A 67 45.543 -79.078 -0.575 1.00 5.54 O ATOM 1064 CB LEU A 67 48.682 -79.067 0.302 1.00 7.18 C ATOM 1065 CG LEU A 67 49.594 -79.293 1.524 1.00 9.67 C ATOM 1066 CD1 LEU A 67 49.219 -80.585 2.262 1.00 8.12 C ATOM 1067 CD2 LEU A 67 51.055 -79.381 1.065 1.00 11.66 C ATOM 1068 H LEU A 67 46.581 -79.929 1.759 1.00 0.00 H ATOM 1069 HA LEU A 67 47.676 -77.291 0.975 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.401 -80.016 -0.131 1.00 0.00 H ATOM 1071 HB3 LEU A 67 49.212 -78.488 -0.441 1.00 0.00 H ATOM 1072 HG LEU A 67 49.502 -78.480 2.223 1.00 0.00 H ATOM 1073 HD11 LEU A 67 50.013 -80.852 2.944 1.00 0.00 H ATOM 1074 HD12 LEU A 67 49.074 -81.384 1.552 1.00 0.00 H ATOM 1075 HD13 LEU A 67 48.309 -80.429 2.819 1.00 0.00 H ATOM 1076 HD21 LEU A 67 51.133 -80.073 0.240 1.00 0.00 H ATOM 1077 HD22 LEU A 67 51.669 -79.723 1.884 1.00 0.00 H ATOM 1078 HD23 LEU A 67 51.388 -78.402 0.748 1.00 0.00 H ATOM 1079 N HIS A 68 46.756 -77.373 -1.420 1.00 2.94 N ATOM 1080 CA HIS A 68 45.956 -77.242 -2.628 1.00 4.17 C ATOM 1081 C HIS A 68 46.796 -77.630 -3.836 1.00 5.32 C ATOM 1082 O HIS A 68 47.934 -77.181 -3.980 1.00 7.70 O ATOM 1083 CB HIS A 68 45.496 -75.791 -2.785 1.00 5.57 C ATOM 1084 CG HIS A 68 44.552 -75.428 -1.676 1.00 9.95 C ATOM 1085 ND1 HIS A 68 44.997 -74.858 -0.495 1.00 13.74 N ATOM 1086 CD2 HIS A 68 43.190 -75.539 -1.550 1.00 12.79 C ATOM 1087 CE1 HIS A 68 43.924 -74.646 0.283 1.00 14.75 C ATOM 1088 NE2 HIS A 68 42.794 -75.044 -0.311 1.00 16.30 N ATOM 1089 H HIS A 68 47.520 -76.777 -1.299 1.00 0.00 H ATOM 1090 HA HIS A 68 45.092 -77.890 -2.569 1.00 0.00 H ATOM 1091 HB2 HIS A 68 46.359 -75.143 -2.739 1.00 0.00 H ATOM 1092 HB3 HIS A 68 45.012 -75.661 -3.740 1.00 0.00 H ATOM 1093 HD1 HIS A 68 45.927 -74.648 -0.269 1.00 0.00 H ATOM 1094 HD2 HIS A 68 42.527 -75.949 -2.297 1.00 0.00 H ATOM 1095 HE1 HIS A 68 43.969 -74.201 1.264 1.00 0.00 H ATOM 1096 N LEU A 69 46.236 -78.465 -4.706 1.00 5.29 N ATOM 1097 CA LEU A 69 46.939 -78.913 -5.907 1.00 3.97 C ATOM 1098 C LEU A 69 46.346 -78.203 -7.112 1.00 5.07 C ATOM 1099 O LEU A 69 45.128 -78.162 -7.283 1.00 4.34 O ATOM 1100 CB LEU A 69 46.776 -80.436 -6.088 1.00 6.08 C ATOM 1101 CG LEU A 69 47.467 -80.949 -7.364 1.00 7.37 C ATOM 1102 CD1 LEU A 69 48.985 -80.961 -7.188 1.00 6.87 C ATOM 1103 CD2 LEU A 69 46.992 -82.376 -7.648 1.00 9.96 C ATOM 1104 H LEU A 69 45.329 -78.790 -4.539 1.00 0.00 H ATOM 1105 HA LEU A 69 47.988 -78.664 -5.839 1.00 0.00 H ATOM 1106 HB2 LEU A 69 47.200 -80.938 -5.231 1.00 0.00 H ATOM 1107 HB3 LEU A 69 45.722 -80.670 -6.142 1.00 0.00 H ATOM 1108 HG LEU A 69 47.211 -80.321 -8.195 1.00 0.00 H ATOM 1109 HD11 LEU A 69 49.236 -81.462 -6.265 1.00 0.00 H ATOM 1110 HD12 LEU A 69 49.361 -79.951 -7.169 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.432 -81.492 -8.013 1.00 0.00 H ATOM 1112 HD21 LEU A 69 45.943 -82.362 -7.903 1.00 0.00 H ATOM 1113 HD22 LEU A 69 47.142 -82.987 -6.770 1.00 0.00 H ATOM 1114 HD23 LEU A 69 47.557 -82.786 -8.472 1.00 0.00 H ATOM 1115 N VAL A 70 47.220 -77.661 -7.968 1.00 4.29 N ATOM 1116 CA VAL A 70 46.835 -76.968 -9.188 1.00 6.26 C ATOM 1117 C VAL A 70 47.471 -77.720 -10.347 1.00 9.22 C ATOM 1118 O VAL A 70 48.622 -78.145 -10.278 1.00 9.36 O ATOM 1119 CB VAL A 70 47.340 -75.521 -9.115 1.00 8.69 C ATOM 1120 CG1 VAL A 70 47.569 -74.925 -10.512 1.00 9.76 C ATOM 1121 CG2 VAL A 70 46.338 -74.654 -8.368 1.00 8.54 C ATOM 1122 H VAL A 70 48.171 -77.740 -7.785 1.00 0.00 H ATOM 1123 HA VAL A 70 45.765 -76.993 -9.299 1.00 0.00 H ATOM 1124 HB VAL A 70 48.248 -75.526 -8.557 1.00 0.00 H ATOM 1125 HG11 VAL A 70 47.736 -73.861 -10.426 1.00 0.00 H ATOM 1126 HG12 VAL A 70 46.699 -75.104 -11.126 1.00 0.00 H ATOM 1127 HG13 VAL A 70 48.431 -75.388 -10.969 1.00 0.00 H ATOM 1128 HG21 VAL A 70 46.787 -73.691 -8.175 1.00 0.00 H ATOM 1129 HG22 VAL A 70 46.085 -75.128 -7.433 1.00 0.00 H ATOM 1130 HG23 VAL A 70 45.451 -74.528 -8.967 1.00 0.00 H ATOM 1131 N LEU A 71 46.698 -77.887 -11.400 1.00 12.71 N ATOM 1132 CA LEU A 71 47.155 -78.601 -12.591 1.00 16.06 C ATOM 1133 C LEU A 71 47.487 -77.611 -13.697 1.00 18.09 C ATOM 1134 O LEU A 71 46.757 -76.644 -13.916 1.00 19.26 O ATOM 1135 CB LEU A 71 46.059 -79.556 -13.074 1.00 17.10 C ATOM 1136 CG LEU A 71 45.639 -80.491 -11.932 1.00 19.37 C ATOM 1137 CD1 LEU A 71 44.541 -81.436 -12.431 1.00 17.51 C ATOM 1138 CD2 LEU A 71 46.848 -81.314 -11.453 1.00 19.57 C ATOM 1139 H LEU A 71 45.793 -77.522 -11.375 1.00 0.00 H ATOM 1140 HA LEU A 71 48.042 -79.174 -12.360 1.00 0.00 H ATOM 1141 HB2 LEU A 71 45.203 -78.982 -13.401 1.00 0.00 H ATOM 1142 HB3 LEU A 71 46.432 -80.144 -13.898 1.00 0.00 H ATOM 1143 HG LEU A 71 45.256 -79.902 -11.111 1.00 0.00 H ATOM 1144 HD11 LEU A 71 44.151 -82.005 -11.600 1.00 0.00 H ATOM 1145 HD12 LEU A 71 44.954 -82.111 -13.166 1.00 0.00 H ATOM 1146 HD13 LEU A 71 43.745 -80.859 -12.878 1.00 0.00 H ATOM 1147 HD21 LEU A 71 47.429 -80.727 -10.758 1.00 0.00 H ATOM 1148 HD22 LEU A 71 47.464 -81.584 -12.299 1.00 0.00 H ATOM 1149 HD23 LEU A 71 46.504 -82.213 -10.959 1.00 0.00 H ATOM 1150 N ARG A 72 48.596 -77.856 -14.391 1.00 21.47 N ATOM 1151 CA ARG A 72 49.031 -76.981 -15.479 1.00 25.83 C ATOM 1152 C ARG A 72 49.097 -77.769 -16.781 1.00 27.74 C ATOM 1153 O ARG A 72 49.516 -78.924 -16.793 1.00 30.65 O ATOM 1154 CB ARG A 72 50.412 -76.405 -15.159 1.00 28.49 C ATOM 1155 CG ARG A 72 50.860 -75.491 -16.300 1.00 31.79 C ATOM 1156 CD ARG A 72 52.116 -74.729 -15.875 1.00 34.05 C ATOM 1157 NE ARG A 72 52.656 -73.976 -17.001 1.00 35.08 N ATOM 1158 CZ ARG A 72 53.722 -73.197 -16.856 1.00 34.67 C ATOM 1159 NH1 ARG A 72 54.818 -73.681 -16.339 1.00 34.97 N ATOM 1160 NH2 ARG A 72 53.672 -71.947 -17.229 1.00 35.02 N ATOM 1161 H ARG A 72 49.136 -78.642 -14.166 1.00 0.00 H ATOM 1162 HA ARG A 72 48.332 -76.163 -15.595 1.00 0.00 H ATOM 1163 HB2 ARG A 72 50.361 -75.839 -14.240 1.00 0.00 H ATOM 1164 HB3 ARG A 72 51.121 -77.212 -15.048 1.00 0.00 H ATOM 1165 HG2 ARG A 72 51.075 -76.085 -17.176 1.00 0.00 H ATOM 1166 HG3 ARG A 72 50.074 -74.786 -16.526 1.00 0.00 H ATOM 1167 HD2 ARG A 72 51.867 -74.047 -15.077 1.00 0.00 H ATOM 1168 HD3 ARG A 72 52.857 -75.433 -15.524 1.00 0.00 H ATOM 1169 HE ARG A 72 52.225 -74.046 -17.878 1.00 0.00 H ATOM 1170 HH11 ARG A 72 54.856 -74.638 -16.052 1.00 0.00 H ATOM 1171 HH12 ARG A 72 55.620 -73.094 -16.228 1.00 0.00 H ATOM 1172 HH21 ARG A 72 52.832 -71.576 -17.624 1.00 0.00 H ATOM 1173 HH22 ARG A 72 54.475 -71.361 -17.120 1.00 0.00 H ATOM 1174 N LEU A 73 48.666 -77.142 -17.876 0.45 28.93 N ATOM 1175 CA LEU A 73 48.663 -77.791 -19.192 0.45 30.76 C ATOM 1176 C LEU A 73 49.583 -77.059 -20.162 0.45 32.18 C ATOM 1177 O LEU A 73 50.136 -76.010 -19.834 0.45 32.31 O ATOM 1178 CB LEU A 73 47.238 -77.829 -19.748 0.45 30.53 C ATOM 1179 CG LEU A 73 46.389 -78.822 -18.935 0.45 30.16 C ATOM 1180 CD1 LEU A 73 44.907 -78.582 -19.238 0.45 29.57 C ATOM 1181 CD2 LEU A 73 46.754 -80.277 -19.300 0.45 29.11 C ATOM 1182 H LEU A 73 48.334 -76.223 -17.798 1.00 0.00 H ATOM 1183 HA LEU A 73 49.021 -78.805 -19.092 1.00 0.00 H ATOM 1184 HB2 LEU A 73 46.803 -76.842 -19.673 1.00 0.00 H ATOM 1185 HB3 LEU A 73 47.261 -78.131 -20.783 1.00 0.00 H ATOM 1186 HG LEU A 73 46.570 -78.663 -17.880 1.00 0.00 H ATOM 1187 HD11 LEU A 73 44.640 -77.575 -18.952 1.00 0.00 H ATOM 1188 HD12 LEU A 73 44.307 -79.286 -18.681 1.00 0.00 H ATOM 1189 HD13 LEU A 73 44.730 -78.715 -20.295 1.00 0.00 H ATOM 1190 HD21 LEU A 73 47.621 -80.585 -18.735 1.00 0.00 H ATOM 1191 HD22 LEU A 73 46.968 -80.352 -20.355 1.00 0.00 H ATOM 1192 HD23 LEU A 73 45.926 -80.930 -19.059 1.00 0.00 H ATOM 1193 N ARG A 74 49.751 -77.638 -21.350 0.45 33.82 N ATOM 1194 CA ARG A 74 50.615 -77.055 -22.374 0.45 35.33 C ATOM 1195 C ARG A 74 52.047 -76.942 -21.856 0.45 36.22 C ATOM 1196 O ARG A 74 52.468 -75.882 -21.394 0.45 36.70 O ATOM 1197 CB ARG A 74 50.097 -75.665 -22.777 0.45 36.91 C ATOM 1198 CG ARG A 74 50.997 -75.058 -23.861 0.45 38.62 C ATOM 1199 CD ARG A 74 50.466 -73.677 -24.244 0.45 39.75 C ATOM 1200 NE ARG A 74 50.669 -72.745 -23.140 0.45 41.13 N ATOM 1201 CZ ARG A 74 50.673 -71.432 -23.337 0.45 41.91 C ATOM 1202 NH1 ARG A 74 49.559 -70.809 -23.605 0.45 42.75 N ATOM 1203 NH2 ARG A 74 51.792 -70.764 -23.260 0.45 41.93 N ATOM 1204 H ARG A 74 49.289 -78.481 -21.539 1.00 0.00 H ATOM 1205 HA ARG A 74 50.607 -77.695 -23.243 1.00 0.00 H ATOM 1206 HB2 ARG A 74 49.090 -75.755 -23.158 1.00 0.00 H ATOM 1207 HB3 ARG A 74 50.095 -75.016 -21.916 1.00 0.00 H ATOM 1208 HG2 ARG A 74 52.006 -74.960 -23.491 1.00 0.00 H ATOM 1209 HG3 ARG A 74 50.992 -75.696 -24.732 1.00 0.00 H ATOM 1210 HD2 ARG A 74 50.992 -73.318 -25.116 1.00 0.00 H ATOM 1211 HD3 ARG A 74 49.410 -73.747 -24.467 1.00 0.00 H ATOM 1212 HE ARG A 74 50.808 -73.096 -22.235 1.00 0.00 H ATOM 1213 HH11 ARG A 74 48.701 -71.320 -23.663 1.00 0.00 H ATOM 1214 HH12 ARG A 74 49.562 -69.820 -23.753 1.00 0.00 H ATOM 1215 HH21 ARG A 74 52.646 -71.242 -23.053 1.00 0.00 H ATOM 1216 HH22 ARG A 74 51.795 -69.775 -23.405 1.00 0.00 H ATOM 1217 N GLY A 75 52.791 -78.042 -21.934 0.25 36.31 N ATOM 1218 CA GLY A 75 54.175 -78.053 -21.469 0.25 36.07 C ATOM 1219 C GLY A 75 54.619 -79.465 -21.106 0.25 36.16 C ATOM 1220 O GLY A 75 53.973 -80.445 -21.478 0.25 36.26 O ATOM 1221 H GLY A 75 52.403 -78.860 -22.309 1.00 0.00 H ATOM 1222 HA2 GLY A 75 54.814 -77.668 -22.252 1.00 0.00 H ATOM 1223 HA3 GLY A 75 54.264 -77.422 -20.597 1.00 0.00 H ATOM 1224 N GLY A 76 55.728 -79.562 -20.377 0.25 36.05 N ATOM 1225 CA GLY A 76 56.252 -80.860 -19.968 0.25 36.19 C ATOM 1226 C GLY A 76 55.187 -81.678 -19.248 0.25 36.20 C ATOM 1227 O GLY A 76 54.134 -81.130 -18.970 1.00 0.00 O ATOM 1228 OXT GLY A 76 55.440 -82.843 -18.985 1.00 0.00 O ATOM 1229 H GLY A 76 56.200 -78.746 -20.110 1.00 0.00 H ATOM 1230 HA2 GLY A 76 56.582 -81.399 -20.844 1.00 0.00 H ATOM 1231 HA3 GLY A 76 57.091 -80.711 -19.305 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MODEL 8 ATOM 1 N MET A 1 52.860 -87.633 9.893 1.00 9.67 N ATOM 2 CA MET A 1 51.639 -86.791 10.042 1.00 10.38 C ATOM 3 C MET A 1 50.836 -86.822 8.749 1.00 9.62 C ATOM 4 O MET A 1 51.381 -87.059 7.671 1.00 9.62 O ATOM 5 CB MET A 1 52.051 -85.353 10.371 1.00 13.77 C ATOM 6 CG MET A 1 52.971 -84.809 9.279 1.00 16.29 C ATOM 7 SD MET A 1 53.676 -83.234 9.829 1.00 17.17 S ATOM 8 CE MET A 1 53.745 -82.427 8.211 1.00 16.11 C ATOM 9 H1 MET A 1 53.262 -87.497 8.944 1.00 0.00 H ATOM 10 H2 MET A 1 52.608 -88.634 10.023 1.00 0.00 H ATOM 11 H3 MET A 1 53.563 -87.356 10.607 1.00 0.00 H ATOM 12 HA MET A 1 51.032 -87.181 10.845 1.00 0.00 H ATOM 13 HB2 MET A 1 51.168 -84.734 10.435 1.00 0.00 H ATOM 14 HB3 MET A 1 52.569 -85.334 11.316 1.00 0.00 H ATOM 15 HG2 MET A 1 53.768 -85.515 9.095 1.00 0.00 H ATOM 16 HG3 MET A 1 52.408 -84.656 8.370 1.00 0.00 H ATOM 17 HE1 MET A 1 52.755 -82.413 7.776 1.00 0.00 H ATOM 18 HE2 MET A 1 54.413 -82.972 7.564 1.00 0.00 H ATOM 19 HE3 MET A 1 54.107 -81.415 8.331 1.00 0.00 H ATOM 20 N GLN A 2 49.530 -86.590 8.866 1.00 9.27 N ATOM 21 CA GLN A 2 48.640 -86.598 7.704 1.00 9.07 C ATOM 22 C GLN A 2 48.377 -85.177 7.228 1.00 8.72 C ATOM 23 O GLN A 2 48.192 -84.258 8.029 1.00 8.22 O ATOM 24 CB GLN A 2 47.311 -87.259 8.078 1.00 14.46 C ATOM 25 CG GLN A 2 47.527 -88.758 8.292 1.00 17.01 C ATOM 26 CD GLN A 2 46.274 -89.385 8.894 1.00 20.10 C ATOM 27 OE1 GLN A 2 45.420 -88.678 9.428 1.00 21.89 O ATOM 28 NE2 GLN A 2 46.110 -90.679 8.836 1.00 19.49 N ATOM 29 H GLN A 2 49.161 -86.423 9.758 1.00 0.00 H ATOM 30 HA GLN A 2 49.099 -87.174 6.913 1.00 0.00 H ATOM 31 HB2 GLN A 2 46.933 -86.815 8.989 1.00 0.00 H ATOM 32 HB3 GLN A 2 46.598 -87.109 7.282 1.00 0.00 H ATOM 33 HG2 GLN A 2 47.742 -89.227 7.343 1.00 0.00 H ATOM 34 HG3 GLN A 2 48.360 -88.909 8.963 1.00 0.00 H ATOM 35 HE21 GLN A 2 46.789 -91.241 8.408 1.00 0.00 H ATOM 36 HE22 GLN A 2 45.306 -91.088 9.220 1.00 0.00 H ATOM 37 N ILE A 3 48.336 -85.020 5.901 1.00 5.87 N ATOM 38 CA ILE A 3 48.064 -83.728 5.275 1.00 5.07 C ATOM 39 C ILE A 3 46.965 -83.892 4.225 1.00 4.01 C ATOM 40 O ILE A 3 46.614 -85.014 3.850 1.00 4.61 O ATOM 41 CB ILE A 3 49.339 -83.136 4.659 1.00 6.55 C ATOM 42 CG1 ILE A 3 49.868 -84.007 3.512 1.00 4.72 C ATOM 43 CG2 ILE A 3 50.418 -83.031 5.742 1.00 5.58 C ATOM 44 CD1 ILE A 3 50.904 -83.203 2.724 1.00 10.83 C ATOM 45 H ILE A 3 48.467 -85.797 5.322 1.00 0.00 H ATOM 46 HA ILE A 3 47.702 -83.033 6.022 1.00 0.00 H ATOM 47 HB ILE A 3 49.117 -82.144 4.290 1.00 0.00 H ATOM 48 HG12 ILE A 3 50.330 -84.896 3.916 1.00 0.00 H ATOM 49 HG13 ILE A 3 49.062 -84.287 2.852 1.00 0.00 H ATOM 50 HG21 ILE A 3 50.606 -84.010 6.160 1.00 0.00 H ATOM 51 HG22 ILE A 3 50.080 -82.367 6.524 1.00 0.00 H ATOM 52 HG23 ILE A 3 51.328 -82.644 5.309 1.00 0.00 H ATOM 53 HD11 ILE A 3 51.656 -82.825 3.402 1.00 0.00 H ATOM 54 HD12 ILE A 3 50.415 -82.374 2.234 1.00 0.00 H ATOM 55 HD13 ILE A 3 51.369 -83.837 1.985 1.00 0.00 H ATOM 56 N PHE A 4 46.433 -82.762 3.746 1.00 4.55 N ATOM 57 CA PHE A 4 45.374 -82.787 2.725 1.00 4.68 C ATOM 58 C PHE A 4 45.774 -81.976 1.497 1.00 5.30 C ATOM 59 O PHE A 4 46.297 -80.880 1.624 1.00 5.58 O ATOM 60 CB PHE A 4 44.090 -82.188 3.297 1.00 4.83 C ATOM 61 CG PHE A 4 43.635 -82.985 4.495 1.00 7.97 C ATOM 62 CD1 PHE A 4 42.940 -84.188 4.314 1.00 6.69 C ATOM 63 CD2 PHE A 4 43.903 -82.519 5.787 1.00 8.34 C ATOM 64 CE1 PHE A 4 42.514 -84.923 5.427 1.00 9.10 C ATOM 65 CE2 PHE A 4 43.478 -83.253 6.898 1.00 10.61 C ATOM 66 CZ PHE A 4 42.783 -84.455 6.719 1.00 8.90 C ATOM 67 H PHE A 4 46.774 -81.901 4.047 1.00 0.00 H ATOM 68 HA PHE A 4 45.182 -83.807 2.428 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.276 -81.168 3.596 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.324 -82.197 2.542 1.00 0.00 H ATOM 71 HD1 PHE A 4 42.733 -84.548 3.317 1.00 0.00 H ATOM 72 HD2 PHE A 4 44.439 -81.592 5.925 1.00 0.00 H ATOM 73 HE1 PHE A 4 41.979 -85.850 5.288 1.00 0.00 H ATOM 74 HE2 PHE A 4 43.685 -82.891 7.893 1.00 0.00 H ATOM 75 HZ PHE A 4 42.454 -85.022 7.578 1.00 0.00 H ATOM 76 N VAL A 5 45.470 -82.501 0.304 1.00 4.44 N ATOM 77 CA VAL A 5 45.748 -81.781 -0.949 1.00 3.87 C ATOM 78 C VAL A 5 44.432 -81.599 -1.700 1.00 4.93 C ATOM 79 O VAL A 5 43.748 -82.575 -2.002 1.00 6.84 O ATOM 80 CB VAL A 5 46.731 -82.555 -1.839 1.00 2.99 C ATOM 81 CG1 VAL A 5 47.046 -81.716 -3.087 1.00 5.28 C ATOM 82 CG2 VAL A 5 48.037 -82.807 -1.079 1.00 9.13 C ATOM 83 H VAL A 5 45.015 -83.365 0.259 1.00 0.00 H ATOM 84 HA VAL A 5 46.170 -80.809 -0.727 1.00 0.00 H ATOM 85 HB VAL A 5 46.289 -83.495 -2.135 1.00 0.00 H ATOM 86 HG11 VAL A 5 47.431 -80.753 -2.787 1.00 0.00 H ATOM 87 HG12 VAL A 5 46.145 -81.577 -3.668 1.00 0.00 H ATOM 88 HG13 VAL A 5 47.783 -82.227 -3.689 1.00 0.00 H ATOM 89 HG21 VAL A 5 48.574 -81.874 -0.964 1.00 0.00 H ATOM 90 HG22 VAL A 5 48.646 -83.506 -1.632 1.00 0.00 H ATOM 91 HG23 VAL A 5 47.814 -83.215 -0.104 1.00 0.00 H ATOM 92 N LYS A 6 44.086 -80.354 -2.025 1.00 6.04 N ATOM 93 CA LYS A 6 42.850 -80.081 -2.772 1.00 6.12 C ATOM 94 C LYS A 6 43.155 -79.860 -4.252 1.00 6.57 C ATOM 95 O LYS A 6 44.169 -79.254 -4.605 1.00 5.76 O ATOM 96 CB LYS A 6 42.118 -78.851 -2.199 1.00 7.45 C ATOM 97 CG LYS A 6 41.147 -79.291 -1.094 1.00 11.12 C ATOM 98 CD LYS A 6 40.427 -78.071 -0.534 1.00 14.54 C ATOM 99 CE LYS A 6 39.447 -78.506 0.558 1.00 18.84 C ATOM 100 NZ LYS A 6 38.884 -77.300 1.229 1.00 20.55 N ATOM 101 H LYS A 6 44.676 -79.611 -1.782 1.00 0.00 H ATOM 102 HA LYS A 6 42.198 -80.940 -2.693 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.845 -78.169 -1.782 1.00 0.00 H ATOM 104 HB3 LYS A 6 41.570 -78.356 -2.990 1.00 0.00 H ATOM 105 HG2 LYS A 6 40.422 -79.976 -1.508 1.00 0.00 H ATOM 106 HG3 LYS A 6 41.693 -79.779 -0.300 1.00 0.00 H ATOM 107 HD2 LYS A 6 41.152 -77.390 -0.118 1.00 0.00 H ATOM 108 HD3 LYS A 6 39.886 -77.585 -1.329 1.00 0.00 H ATOM 109 HE2 LYS A 6 38.645 -79.078 0.115 1.00 0.00 H ATOM 110 HE3 LYS A 6 39.965 -79.114 1.285 1.00 0.00 H ATOM 111 HZ1 LYS A 6 39.656 -76.744 1.649 1.00 0.00 H ATOM 112 HZ2 LYS A 6 38.223 -77.596 1.976 1.00 0.00 H ATOM 113 HZ3 LYS A 6 38.381 -76.717 0.531 1.00 0.00 H ATOM 114 N THR A 7 42.256 -80.352 -5.119 1.00 7.41 N ATOM 115 CA THR A 7 42.421 -80.202 -6.565 1.00 7.48 C ATOM 116 C THR A 7 41.521 -79.092 -7.106 1.00 8.75 C ATOM 117 O THR A 7 40.597 -78.620 -6.444 1.00 8.58 O ATOM 118 CB THR A 7 42.084 -81.506 -7.288 1.00 9.61 C ATOM 119 OG1 THR A 7 40.685 -81.740 -7.229 1.00 11.78 O ATOM 120 CG2 THR A 7 42.832 -82.681 -6.656 1.00 9.17 C ATOM 121 H THR A 7 41.468 -80.816 -4.777 1.00 0.00 H ATOM 122 HA THR A 7 43.454 -79.949 -6.767 1.00 0.00 H ATOM 123 HB THR A 7 42.397 -81.429 -8.319 1.00 0.00 H ATOM 124 HG1 THR A 7 40.322 -81.593 -8.106 1.00 0.00 H ATOM 125 HG21 THR A 7 43.890 -82.468 -6.642 1.00 0.00 H ATOM 126 HG22 THR A 7 42.652 -83.575 -7.234 1.00 0.00 H ATOM 127 HG23 THR A 7 42.481 -82.829 -5.645 1.00 0.00 H ATOM 128 N LEU A 8 41.830 -78.710 -8.318 1.00 9.84 N ATOM 129 CA LEU A 8 41.074 -77.659 -8.998 1.00 14.15 C ATOM 130 C LEU A 8 39.627 -78.083 -9.232 1.00 17.37 C ATOM 131 O LEU A 8 38.768 -77.239 -9.487 1.00 17.01 O ATOM 132 CB LEU A 8 41.712 -77.335 -10.352 1.00 16.63 C ATOM 133 CG LEU A 8 43.152 -76.863 -10.155 1.00 18.88 C ATOM 134 CD1 LEU A 8 43.793 -76.621 -11.525 1.00 19.31 C ATOM 135 CD2 LEU A 8 43.184 -75.562 -9.329 1.00 18.59 C ATOM 136 H LEU A 8 42.604 -79.140 -8.782 1.00 0.00 H ATOM 137 HA LEU A 8 41.079 -76.772 -8.388 1.00 0.00 H ATOM 138 HB2 LEU A 8 41.706 -78.220 -10.971 1.00 0.00 H ATOM 139 HB3 LEU A 8 41.144 -76.555 -10.837 1.00 0.00 H ATOM 140 HG LEU A 8 43.699 -77.632 -9.636 1.00 0.00 H ATOM 141 HD11 LEU A 8 43.137 -76.010 -12.127 1.00 0.00 H ATOM 142 HD12 LEU A 8 43.956 -77.568 -12.019 1.00 0.00 H ATOM 143 HD13 LEU A 8 44.739 -76.115 -11.397 1.00 0.00 H ATOM 144 HD21 LEU A 8 42.322 -74.955 -9.569 1.00 0.00 H ATOM 145 HD22 LEU A 8 44.085 -75.008 -9.554 1.00 0.00 H ATOM 146 HD23 LEU A 8 43.172 -75.803 -8.277 1.00 0.00 H ATOM 147 N THR A 9 39.352 -79.391 -9.170 1.00 18.33 N ATOM 148 CA THR A 9 37.991 -79.884 -9.409 1.00 19.24 C ATOM 149 C THR A 9 37.201 -80.050 -8.112 1.00 19.48 C ATOM 150 O THR A 9 36.040 -80.458 -8.134 1.00 23.14 O ATOM 151 CB THR A 9 38.007 -81.186 -10.215 1.00 18.97 C ATOM 152 OG1 THR A 9 38.586 -82.216 -9.426 1.00 20.24 O ATOM 153 CG2 THR A 9 38.832 -80.997 -11.489 1.00 19.70 C ATOM 154 H THR A 9 40.069 -80.029 -8.973 1.00 0.00 H ATOM 155 HA THR A 9 37.451 -79.133 -9.970 1.00 0.00 H ATOM 156 HB THR A 9 36.997 -81.462 -10.476 1.00 0.00 H ATOM 157 HG1 THR A 9 38.367 -83.058 -9.831 1.00 0.00 H ATOM 158 HG21 THR A 9 38.552 -80.070 -11.966 1.00 0.00 H ATOM 159 HG22 THR A 9 38.645 -81.820 -12.164 1.00 0.00 H ATOM 160 HG23 THR A 9 39.882 -80.970 -11.238 1.00 0.00 H ATOM 161 N GLY A 10 37.816 -79.685 -6.986 1.00 19.43 N ATOM 162 CA GLY A 10 37.132 -79.750 -5.693 1.00 18.74 C ATOM 163 C GLY A 10 37.345 -81.068 -4.954 1.00 17.62 C ATOM 164 O GLY A 10 36.642 -81.370 -3.990 1.00 19.74 O ATOM 165 H GLY A 10 38.729 -79.332 -7.029 1.00 0.00 H ATOM 166 HA2 GLY A 10 37.498 -78.951 -5.066 1.00 0.00 H ATOM 167 HA3 GLY A 10 36.071 -79.607 -5.851 1.00 0.00 H ATOM 168 N LYS A 11 38.324 -81.844 -5.409 1.00 13.56 N ATOM 169 CA LYS A 11 38.612 -83.126 -4.762 1.00 11.91 C ATOM 170 C LYS A 11 39.645 -82.936 -3.655 1.00 10.18 C ATOM 171 O LYS A 11 40.579 -82.160 -3.823 1.00 9.10 O ATOM 172 CB LYS A 11 39.179 -84.128 -5.770 1.00 13.43 C ATOM 173 CG LYS A 11 39.240 -85.520 -5.140 1.00 16.69 C ATOM 174 CD LYS A 11 39.807 -86.513 -6.156 1.00 17.92 C ATOM 175 CE LYS A 11 39.872 -87.906 -5.527 1.00 20.81 C ATOM 176 NZ LYS A 11 40.844 -87.896 -4.398 1.00 21.93 N ATOM 177 H LYS A 11 38.874 -81.552 -6.169 1.00 0.00 H ATOM 178 HA LYS A 11 37.692 -83.526 -4.358 1.00 0.00 H ATOM 179 HB2 LYS A 11 38.554 -84.148 -6.651 1.00 0.00 H ATOM 180 HB3 LYS A 11 40.174 -83.822 -6.057 1.00 0.00 H ATOM 181 HG2 LYS A 11 39.875 -85.493 -4.266 1.00 0.00 H ATOM 182 HG3 LYS A 11 38.245 -85.830 -4.854 1.00 0.00 H ATOM 183 HD2 LYS A 11 39.170 -86.538 -7.029 1.00 0.00 H ATOM 184 HD3 LYS A 11 40.800 -86.203 -6.444 1.00 0.00 H ATOM 185 HE2 LYS A 11 38.896 -88.181 -5.159 1.00 0.00 H ATOM 186 HE3 LYS A 11 40.192 -88.621 -6.270 1.00 0.00 H ATOM 187 HZ1 LYS A 11 40.444 -87.362 -3.600 1.00 0.00 H ATOM 188 HZ2 LYS A 11 41.730 -87.447 -4.708 1.00 0.00 H ATOM 189 HZ3 LYS A 11 41.036 -88.872 -4.096 1.00 0.00 H ATOM 190 N THR A 12 39.506 -83.667 -2.542 1.00 9.63 N ATOM 191 CA THR A 12 40.490 -83.565 -1.448 1.00 9.85 C ATOM 192 C THR A 12 41.163 -84.925 -1.268 1.00 11.66 C ATOM 193 O THR A 12 40.482 -85.936 -1.096 1.00 12.33 O ATOM 194 CB THR A 12 39.813 -83.145 -0.138 1.00 10.85 C ATOM 195 OG1 THR A 12 39.193 -81.878 -0.315 1.00 10.91 O ATOM 196 CG2 THR A 12 40.880 -83.032 0.956 1.00 9.63 C ATOM 197 H THR A 12 38.758 -84.294 -2.463 1.00 0.00 H ATOM 198 HA THR A 12 41.242 -82.830 -1.711 1.00 0.00 H ATOM 199 HB THR A 12 39.077 -83.879 0.149 1.00 0.00 H ATOM 200 HG1 THR A 12 39.856 -81.199 -0.166 1.00 0.00 H ATOM 201 HG21 THR A 12 40.439 -82.613 1.849 1.00 0.00 H ATOM 202 HG22 THR A 12 41.680 -82.389 0.616 1.00 0.00 H ATOM 203 HG23 THR A 12 41.276 -84.012 1.176 1.00 0.00 H ATOM 204 N ILE A 13 42.500 -84.949 -1.279 1.00 10.42 N ATOM 205 CA ILE A 13 43.242 -86.203 -1.083 1.00 11.84 C ATOM 206 C ILE A 13 43.978 -86.165 0.251 1.00 10.55 C ATOM 207 O ILE A 13 44.552 -85.144 0.623 1.00 11.92 O ATOM 208 CB ILE A 13 44.279 -86.439 -2.198 1.00 14.86 C ATOM 209 CG1 ILE A 13 43.694 -85.962 -3.529 1.00 14.87 C ATOM 210 CG2 ILE A 13 44.615 -87.934 -2.284 1.00 17.08 C ATOM 211 CD1 ILE A 13 44.561 -86.436 -4.699 1.00 16.46 C ATOM 212 H ILE A 13 42.995 -84.113 -1.409 1.00 0.00 H ATOM 213 HA ILE A 13 42.547 -87.033 -1.061 1.00 0.00 H ATOM 214 HB ILE A 13 45.182 -85.881 -1.985 1.00 0.00 H ATOM 215 HG12 ILE A 13 42.694 -86.351 -3.642 1.00 0.00 H ATOM 216 HG13 ILE A 13 43.661 -84.882 -3.532 1.00 0.00 H ATOM 217 HG21 ILE A 13 45.507 -88.070 -2.878 1.00 0.00 H ATOM 218 HG22 ILE A 13 43.792 -88.461 -2.745 1.00 0.00 H ATOM 219 HG23 ILE A 13 44.781 -88.324 -1.290 1.00 0.00 H ATOM 220 HD11 ILE A 13 44.425 -87.500 -4.843 1.00 0.00 H ATOM 221 HD12 ILE A 13 45.599 -86.233 -4.481 1.00 0.00 H ATOM 222 HD13 ILE A 13 44.270 -85.910 -5.595 1.00 0.00 H ATOM 223 N THR A 14 43.978 -87.297 0.955 1.00 9.39 N ATOM 224 CA THR A 14 44.674 -87.393 2.237 1.00 9.63 C ATOM 225 C THR A 14 45.971 -88.161 2.028 1.00 11.20 C ATOM 226 O THR A 14 45.975 -89.215 1.393 1.00 11.63 O ATOM 227 CB THR A 14 43.798 -88.118 3.261 1.00 10.38 C ATOM 228 OG1 THR A 14 42.586 -87.397 3.440 1.00 16.30 O ATOM 229 CG2 THR A 14 44.540 -88.206 4.595 1.00 11.66 C ATOM 230 H THR A 14 43.520 -88.085 0.614 1.00 0.00 H ATOM 231 HA THR A 14 44.904 -86.401 2.606 1.00 0.00 H ATOM 232 HB THR A 14 43.578 -89.114 2.909 1.00 0.00 H ATOM 233 HG1 THR A 14 42.439 -86.864 2.655 1.00 0.00 H ATOM 234 HG21 THR A 14 43.876 -88.600 5.350 1.00 0.00 H ATOM 235 HG22 THR A 14 44.873 -87.221 4.887 1.00 0.00 H ATOM 236 HG23 THR A 14 45.393 -88.859 4.490 1.00 0.00 H ATOM 237 N LEU A 15 47.077 -87.624 2.543 1.00 8.29 N ATOM 238 CA LEU A 15 48.384 -88.270 2.381 1.00 9.03 C ATOM 239 C LEU A 15 49.066 -88.440 3.730 1.00 8.59 C ATOM 240 O LEU A 15 48.907 -87.608 4.620 1.00 7.79 O ATOM 241 CB LEU A 15 49.269 -87.405 1.479 1.00 11.08 C ATOM 242 CG LEU A 15 48.612 -87.238 0.100 1.00 15.79 C ATOM 243 CD1 LEU A 15 49.437 -86.251 -0.733 1.00 15.88 C ATOM 244 CD2 LEU A 15 48.541 -88.594 -0.627 1.00 15.27 C ATOM 245 H LEU A 15 47.019 -86.778 3.033 1.00 0.00 H ATOM 246 HA LEU A 15 48.258 -89.237 1.917 1.00 0.00 H ATOM 247 HB2 LEU A 15 49.399 -86.433 1.934 1.00 0.00 H ATOM 248 HB3 LEU A 15 50.233 -87.876 1.362 1.00 0.00 H ATOM 249 HG LEU A 15 47.613 -86.844 0.228 1.00 0.00 H ATOM 250 HD11 LEU A 15 48.982 -86.133 -1.705 1.00 0.00 H ATOM 251 HD12 LEU A 15 50.442 -86.630 -0.849 1.00 0.00 H ATOM 252 HD13 LEU A 15 49.468 -85.295 -0.231 1.00 0.00 H ATOM 253 HD21 LEU A 15 47.660 -89.130 -0.305 1.00 0.00 H ATOM 254 HD22 LEU A 15 49.420 -89.179 -0.399 1.00 0.00 H ATOM 255 HD23 LEU A 15 48.486 -88.433 -1.695 1.00 0.00 H ATOM 256 N GLU A 16 49.885 -89.485 3.853 1.00 11.04 N ATOM 257 CA GLU A 16 50.656 -89.706 5.077 1.00 11.50 C ATOM 258 C GLU A 16 52.076 -89.247 4.777 1.00 10.13 C ATOM 259 O GLU A 16 52.700 -89.727 3.831 1.00 9.83 O ATOM 260 CB GLU A 16 50.635 -91.184 5.483 1.00 17.22 C ATOM 261 CG GLU A 16 51.235 -91.346 6.883 1.00 23.33 C ATOM 262 CD GLU A 16 52.743 -91.124 6.836 1.00 26.99 C ATOM 263 OE1 GLU A 16 53.411 -91.874 6.143 1.00 28.86 O ATOM 264 OE2 GLU A 16 53.208 -90.206 7.492 1.00 28.90 O ATOM 265 H GLU A 16 50.011 -90.085 3.087 1.00 0.00 H ATOM 266 HA GLU A 16 50.245 -89.092 5.869 1.00 0.00 H ATOM 267 HB2 GLU A 16 49.615 -91.541 5.486 1.00 0.00 H ATOM 268 HB3 GLU A 16 51.215 -91.759 4.777 1.00 0.00 H ATOM 269 HG2 GLU A 16 50.787 -90.625 7.551 1.00 0.00 H ATOM 270 HG3 GLU A 16 51.033 -92.343 7.245 1.00 0.00 H ATOM 271 N VAL A 17 52.577 -88.295 5.562 1.00 8.99 N ATOM 272 CA VAL A 17 53.920 -87.758 5.339 1.00 8.85 C ATOM 273 C VAL A 17 54.657 -87.522 6.649 1.00 8.04 C ATOM 274 O VAL A 17 54.066 -87.506 7.728 1.00 8.99 O ATOM 275 CB VAL A 17 53.824 -86.424 4.598 1.00 9.78 C ATOM 276 CG1 VAL A 17 53.178 -86.624 3.226 1.00 12.05 C ATOM 277 CG2 VAL A 17 52.979 -85.457 5.428 1.00 10.54 C ATOM 278 H VAL A 17 52.038 -87.945 6.302 1.00 0.00 H ATOM 279 HA VAL A 17 54.491 -88.448 4.734 1.00 0.00 H ATOM 280 HB VAL A 17 54.816 -86.015 4.470 1.00 0.00 H ATOM 281 HG11 VAL A 17 52.199 -87.062 3.349 1.00 0.00 H ATOM 282 HG12 VAL A 17 53.794 -87.282 2.630 1.00 0.00 H ATOM 283 HG13 VAL A 17 53.085 -85.670 2.729 1.00 0.00 H ATOM 284 HG21 VAL A 17 52.047 -85.933 5.697 1.00 0.00 H ATOM 285 HG22 VAL A 17 52.775 -84.569 4.849 1.00 0.00 H ATOM 286 HG23 VAL A 17 53.517 -85.187 6.324 1.00 0.00 H ATOM 287 N GLU A 18 55.959 -87.282 6.516 1.00 7.29 N ATOM 288 CA GLU A 18 56.818 -86.973 7.658 1.00 7.08 C ATOM 289 C GLU A 18 57.376 -85.562 7.442 1.00 6.45 C ATOM 290 O GLU A 18 57.505 -85.142 6.292 1.00 5.28 O ATOM 291 CB GLU A 18 57.964 -87.987 7.753 1.00 10.28 C ATOM 292 CG GLU A 18 57.405 -89.373 8.084 1.00 12.65 C ATOM 293 CD GLU A 18 56.784 -89.370 9.477 1.00 14.15 C ATOM 294 OE1 GLU A 18 57.454 -88.943 10.403 1.00 14.33 O ATOM 295 OE2 GLU A 18 55.645 -89.793 9.597 1.00 18.17 O ATOM 296 H GLU A 18 56.349 -87.275 5.612 1.00 0.00 H ATOM 297 HA GLU A 18 56.226 -87.003 8.556 1.00 0.00 H ATOM 298 HB2 GLU A 18 58.492 -88.030 6.811 1.00 0.00 H ATOM 299 HB3 GLU A 18 58.649 -87.677 8.527 1.00 0.00 H ATOM 300 HG2 GLU A 18 56.652 -89.639 7.356 1.00 0.00 H ATOM 301 HG3 GLU A 18 58.205 -90.098 8.052 1.00 0.00 H ATOM 302 N PRO A 19 57.698 -84.798 8.465 1.00 7.24 N ATOM 303 CA PRO A 19 58.218 -83.425 8.243 1.00 7.07 C ATOM 304 C PRO A 19 59.501 -83.400 7.413 1.00 6.65 C ATOM 305 O PRO A 19 59.824 -82.388 6.789 1.00 6.37 O ATOM 306 CB PRO A 19 58.452 -82.838 9.652 1.00 7.61 C ATOM 307 CG PRO A 19 57.653 -83.725 10.563 1.00 8.16 C ATOM 308 CD PRO A 19 57.617 -85.112 9.902 1.00 7.49 C ATOM 309 HA PRO A 19 57.458 -82.833 7.749 1.00 0.00 H ATOM 310 HB2 PRO A 19 59.504 -82.879 9.913 1.00 0.00 H ATOM 311 HB3 PRO A 19 58.090 -81.821 9.711 1.00 0.00 H ATOM 312 HG2 PRO A 19 58.105 -83.790 11.544 1.00 0.00 H ATOM 313 HG3 PRO A 19 56.643 -83.351 10.648 1.00 0.00 H ATOM 314 HD2 PRO A 19 58.469 -85.713 10.192 1.00 0.00 H ATOM 315 HD3 PRO A 19 56.690 -85.607 10.125 1.00 0.00 H ATOM 316 N SER A 20 60.242 -84.509 7.430 1.00 6.80 N ATOM 317 CA SER A 20 61.502 -84.593 6.694 1.00 6.28 C ATOM 318 C SER A 20 61.290 -85.013 5.243 1.00 8.45 C ATOM 319 O SER A 20 62.248 -85.073 4.472 1.00 7.26 O ATOM 320 CB SER A 20 62.453 -85.568 7.388 1.00 8.57 C ATOM 321 OG SER A 20 63.794 -85.207 7.086 1.00 11.13 O ATOM 322 H SER A 20 59.944 -85.277 7.961 1.00 0.00 H ATOM 323 HA SER A 20 61.967 -83.616 6.697 1.00 0.00 H ATOM 324 HB2 SER A 20 62.305 -85.512 8.450 1.00 0.00 H ATOM 325 HB3 SER A 20 62.257 -86.577 7.049 1.00 0.00 H ATOM 326 HG SER A 20 64.084 -85.737 6.341 1.00 0.00 H ATOM 327 N ASP A 21 60.044 -85.279 4.851 1.00 7.50 N ATOM 328 CA ASP A 21 59.774 -85.656 3.471 1.00 7.70 C ATOM 329 C ASP A 21 59.972 -84.427 2.607 1.00 7.08 C ATOM 330 O ASP A 21 59.631 -83.299 2.987 1.00 8.11 O ATOM 331 CB ASP A 21 58.334 -86.168 3.331 1.00 11.00 C ATOM 332 CG ASP A 21 58.226 -87.604 3.842 1.00 15.32 C ATOM 333 OD1 ASP A 21 59.245 -88.272 3.905 1.00 18.03 O ATOM 334 OD2 ASP A 21 57.123 -88.013 4.164 1.00 14.36 O ATOM 335 H ASP A 21 59.292 -85.180 5.472 1.00 0.00 H ATOM 336 HA ASP A 21 60.462 -86.431 3.169 1.00 0.00 H ATOM 337 HB2 ASP A 21 57.676 -85.537 3.910 1.00 0.00 H ATOM 338 HB3 ASP A 21 58.040 -86.133 2.292 1.00 0.00 H ATOM 339 N THR A 22 60.501 -84.683 1.409 1.00 5.37 N ATOM 340 CA THR A 22 60.722 -83.631 0.438 1.00 6.01 C ATOM 341 C THR A 22 59.466 -83.425 -0.390 1.00 8.01 C ATOM 342 O THR A 22 58.644 -84.327 -0.531 1.00 8.11 O ATOM 343 CB THR A 22 61.865 -83.981 -0.510 1.00 8.92 C ATOM 344 OG1 THR A 22 61.515 -85.126 -1.269 1.00 10.22 O ATOM 345 CG2 THR A 22 63.163 -84.246 0.256 1.00 9.65 C ATOM 346 H THR A 22 60.724 -85.606 1.170 1.00 0.00 H ATOM 347 HA THR A 22 60.970 -82.727 0.951 1.00 0.00 H ATOM 348 HB THR A 22 62.020 -83.150 -1.181 1.00 0.00 H ATOM 349 HG1 THR A 22 61.336 -85.844 -0.657 1.00 0.00 H ATOM 350 HG21 THR A 22 62.991 -85.010 1.000 1.00 0.00 H ATOM 351 HG22 THR A 22 63.487 -83.338 0.741 1.00 0.00 H ATOM 352 HG23 THR A 22 63.925 -84.579 -0.433 1.00 0.00 H ATOM 353 N ILE A 23 59.351 -82.243 -0.956 1.00 8.32 N ATOM 354 CA ILE A 23 58.220 -81.913 -1.810 1.00 9.92 C ATOM 355 C ILE A 23 58.193 -82.862 -3.012 1.00 10.01 C ATOM 356 O ILE A 23 57.126 -83.308 -3.425 1.00 8.71 O ATOM 357 CB ILE A 23 58.332 -80.446 -2.229 1.00 10.78 C ATOM 358 CG1 ILE A 23 58.167 -79.537 -0.997 1.00 11.38 C ATOM 359 CG2 ILE A 23 57.283 -80.108 -3.290 1.00 10.90 C ATOM 360 CD1 ILE A 23 56.812 -79.753 -0.311 1.00 12.30 C ATOM 361 H ILE A 23 60.057 -81.573 -0.806 1.00 0.00 H ATOM 362 HA ILE A 23 57.300 -82.058 -1.271 1.00 0.00 H ATOM 363 HB ILE A 23 59.308 -80.284 -2.639 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.959 -79.761 -0.304 1.00 0.00 H ATOM 365 HG13 ILE A 23 58.249 -78.504 -1.294 1.00 0.00 H ATOM 366 HG21 ILE A 23 57.507 -80.641 -4.202 1.00 0.00 H ATOM 367 HG22 ILE A 23 57.294 -79.045 -3.482 1.00 0.00 H ATOM 368 HG23 ILE A 23 56.307 -80.398 -2.932 1.00 0.00 H ATOM 369 HD11 ILE A 23 56.523 -78.848 0.202 1.00 0.00 H ATOM 370 HD12 ILE A 23 56.903 -80.553 0.404 1.00 0.00 H ATOM 371 HD13 ILE A 23 56.060 -80.008 -1.041 1.00 0.00 H ATOM 372 N GLU A 24 59.368 -83.196 -3.552 1.00 9.54 N ATOM 373 CA GLU A 24 59.439 -84.132 -4.679 1.00 11.81 C ATOM 374 C GLU A 24 58.842 -85.475 -4.256 1.00 11.14 C ATOM 375 O GLU A 24 58.135 -86.115 -5.031 1.00 10.62 O ATOM 376 CB GLU A 24 60.890 -84.313 -5.131 1.00 19.24 C ATOM 377 CG GLU A 24 60.956 -85.286 -6.319 1.00 27.76 C ATOM 378 CD GLU A 24 60.909 -86.735 -5.836 1.00 32.92 C ATOM 379 OE1 GLU A 24 60.978 -86.947 -4.637 1.00 34.80 O ATOM 380 OE2 GLU A 24 60.807 -87.612 -6.677 1.00 36.51 O ATOM 381 H GLU A 24 60.195 -82.833 -3.171 1.00 0.00 H ATOM 382 HA GLU A 24 58.847 -83.731 -5.488 1.00 0.00 H ATOM 383 HB2 GLU A 24 61.291 -83.356 -5.430 1.00 0.00 H ATOM 384 HB3 GLU A 24 61.476 -84.702 -4.313 1.00 0.00 H ATOM 385 HG2 GLU A 24 60.123 -85.104 -6.983 1.00 0.00 H ATOM 386 HG3 GLU A 24 61.875 -85.121 -6.861 1.00 0.00 H ATOM 387 N ASN A 25 59.119 -85.888 -3.023 1.00 9.43 N ATOM 388 CA ASN A 25 58.567 -87.155 -2.540 1.00 10.96 C ATOM 389 C ASN A 25 57.047 -87.040 -2.473 1.00 9.68 C ATOM 390 O ASN A 25 56.331 -87.972 -2.831 1.00 9.33 O ATOM 391 CB ASN A 25 59.119 -87.518 -1.153 1.00 16.78 C ATOM 392 CG ASN A 25 60.567 -88.002 -1.252 1.00 22.31 C ATOM 393 OD1 ASN A 25 61.470 -87.376 -0.700 1.00 25.66 O ATOM 394 ND2 ASN A 25 60.842 -89.102 -1.901 1.00 24.70 N ATOM 395 H ASN A 25 59.686 -85.333 -2.438 1.00 0.00 H ATOM 396 HA ASN A 25 58.819 -87.933 -3.243 1.00 0.00 H ATOM 397 HB2 ASN A 25 59.071 -86.645 -0.519 1.00 0.00 H ATOM 398 HB3 ASN A 25 58.509 -88.304 -0.731 1.00 0.00 H ATOM 399 HD21 ASN A 25 60.124 -89.619 -2.321 1.00 0.00 H ATOM 400 HD22 ASN A 25 61.770 -89.410 -1.970 1.00 0.00 H ATOM 401 N VAL A 26 56.563 -85.883 -2.025 1.00 6.52 N ATOM 402 CA VAL A 26 55.123 -85.661 -1.933 1.00 5.53 C ATOM 403 C VAL A 26 54.493 -85.740 -3.325 1.00 4.42 C ATOM 404 O VAL A 26 53.446 -86.369 -3.495 1.00 3.40 O ATOM 405 CB VAL A 26 54.813 -84.314 -1.278 1.00 3.86 C ATOM 406 CG1 VAL A 26 53.310 -84.034 -1.355 1.00 7.25 C ATOM 407 CG2 VAL A 26 55.262 -84.335 0.185 1.00 8.12 C ATOM 408 H VAL A 26 57.183 -85.170 -1.760 1.00 0.00 H ATOM 409 HA VAL A 26 54.673 -86.460 -1.365 1.00 0.00 H ATOM 410 HB VAL A 26 55.345 -83.534 -1.803 1.00 0.00 H ATOM 411 HG11 VAL A 26 53.043 -83.777 -2.369 1.00 0.00 H ATOM 412 HG12 VAL A 26 53.063 -83.213 -0.698 1.00 0.00 H ATOM 413 HG13 VAL A 26 52.764 -84.915 -1.051 1.00 0.00 H ATOM 414 HG21 VAL A 26 55.027 -83.389 0.647 1.00 0.00 H ATOM 415 HG22 VAL A 26 56.328 -84.505 0.232 1.00 0.00 H ATOM 416 HG23 VAL A 26 54.748 -85.129 0.708 1.00 0.00 H ATOM 417 N LYS A 27 55.127 -85.118 -4.333 1.00 2.64 N ATOM 418 CA LYS A 27 54.601 -85.157 -5.694 1.00 4.14 C ATOM 419 C LYS A 27 54.521 -86.604 -6.168 1.00 5.58 C ATOM 420 O LYS A 27 53.576 -86.995 -6.846 1.00 4.11 O ATOM 421 CB LYS A 27 55.527 -84.436 -6.675 1.00 3.97 C ATOM 422 CG LYS A 27 55.645 -82.923 -6.394 1.00 7.45 C ATOM 423 CD LYS A 27 55.841 -82.193 -7.743 1.00 9.02 C ATOM 424 CE LYS A 27 56.330 -80.742 -7.530 1.00 12.90 C ATOM 425 NZ LYS A 27 57.310 -80.397 -8.597 1.00 15.47 N ATOM 426 H LYS A 27 55.958 -84.634 -4.162 1.00 0.00 H ATOM 427 HA LYS A 27 53.620 -84.709 -5.722 1.00 0.00 H ATOM 428 HB2 LYS A 27 56.510 -84.882 -6.619 1.00 0.00 H ATOM 429 HB3 LYS A 27 55.134 -84.588 -7.671 1.00 0.00 H ATOM 430 HG2 LYS A 27 54.758 -82.524 -5.930 1.00 0.00 H ATOM 431 HG3 LYS A 27 56.532 -82.705 -5.814 1.00 0.00 H ATOM 432 HD2 LYS A 27 56.575 -82.725 -8.329 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.905 -82.182 -8.277 1.00 0.00 H ATOM 434 HE2 LYS A 27 55.491 -80.063 -7.589 1.00 0.00 H ATOM 435 HE3 LYS A 27 56.805 -80.640 -6.564 1.00 0.00 H ATOM 436 HZ1 LYS A 27 58.179 -80.950 -8.462 1.00 0.00 H ATOM 437 HZ2 LYS A 27 57.532 -79.381 -8.549 1.00 0.00 H ATOM 438 HZ3 LYS A 27 56.902 -80.619 -9.527 1.00 0.00 H ATOM 439 N ALA A 28 55.542 -87.385 -5.822 1.00 6.61 N ATOM 440 CA ALA A 28 55.592 -88.780 -6.239 1.00 7.74 C ATOM 441 C ALA A 28 54.421 -89.554 -5.648 1.00 9.17 C ATOM 442 O ALA A 28 53.836 -90.408 -6.313 1.00 11.45 O ATOM 443 CB ALA A 28 56.921 -89.421 -5.831 1.00 7.68 C ATOM 444 H ALA A 28 56.280 -87.013 -5.296 1.00 0.00 H ATOM 445 HA ALA A 28 55.512 -88.815 -7.316 1.00 0.00 H ATOM 446 HB1 ALA A 28 56.883 -90.482 -6.026 1.00 0.00 H ATOM 447 HB2 ALA A 28 57.093 -89.253 -4.778 1.00 0.00 H ATOM 448 HB3 ALA A 28 57.724 -88.978 -6.402 1.00 0.00 H ATOM 449 N LYS A 29 54.065 -89.239 -4.413 1.00 8.96 N ATOM 450 CA LYS A 29 52.939 -89.905 -3.776 1.00 7.90 C ATOM 451 C LYS A 29 51.645 -89.545 -4.510 1.00 6.92 C ATOM 452 O LYS A 29 50.777 -90.395 -4.708 1.00 6.87 O ATOM 453 CB LYS A 29 52.814 -89.475 -2.313 1.00 10.28 C ATOM 454 CG LYS A 29 53.966 -90.042 -1.482 1.00 14.94 C ATOM 455 CD LYS A 29 53.785 -89.579 -0.035 1.00 19.69 C ATOM 456 CE LYS A 29 54.938 -90.070 0.845 1.00 22.63 C ATOM 457 NZ LYS A 29 56.231 -89.842 0.138 1.00 24.98 N ATOM 458 H LYS A 29 54.550 -88.532 -3.935 1.00 0.00 H ATOM 459 HA LYS A 29 53.086 -90.973 -3.826 1.00 0.00 H ATOM 460 HB2 LYS A 29 52.831 -88.396 -2.257 1.00 0.00 H ATOM 461 HB3 LYS A 29 51.876 -89.835 -1.916 1.00 0.00 H ATOM 462 HG2 LYS A 29 53.952 -91.122 -1.527 1.00 0.00 H ATOM 463 HG3 LYS A 29 54.905 -89.673 -1.864 1.00 0.00 H ATOM 464 HD2 LYS A 29 53.753 -88.499 -0.011 1.00 0.00 H ATOM 465 HD3 LYS A 29 52.855 -89.971 0.348 1.00 0.00 H ATOM 466 HE2 LYS A 29 54.927 -89.488 1.754 1.00 0.00 H ATOM 467 HE3 LYS A 29 54.813 -91.127 1.035 1.00 0.00 H ATOM 468 HZ1 LYS A 29 56.335 -88.831 -0.078 1.00 0.00 H ATOM 469 HZ2 LYS A 29 56.242 -90.391 -0.747 1.00 0.00 H ATOM 470 HZ3 LYS A 29 57.017 -90.147 0.746 1.00 0.00 H ATOM 471 N ILE A 30 51.543 -88.278 -4.949 1.00 4.57 N ATOM 472 CA ILE A 30 50.374 -87.819 -5.704 1.00 5.58 C ATOM 473 C ILE A 30 50.318 -88.544 -7.056 1.00 7.26 C ATOM 474 O ILE A 30 49.244 -88.931 -7.504 1.00 9.46 O ATOM 475 CB ILE A 30 50.406 -86.296 -5.887 1.00 5.36 C ATOM 476 CG1 ILE A 30 50.152 -85.652 -4.510 1.00 2.94 C ATOM 477 CG2 ILE A 30 49.311 -85.876 -6.885 1.00 2.78 C ATOM 478 CD1 ILE A 30 50.102 -84.126 -4.618 1.00 2.00 C ATOM 479 H ILE A 30 52.276 -87.650 -4.775 1.00 0.00 H ATOM 480 HA ILE A 30 49.472 -88.078 -5.166 1.00 0.00 H ATOM 481 HB ILE A 30 51.377 -85.995 -6.255 1.00 0.00 H ATOM 482 HG12 ILE A 30 49.209 -86.007 -4.121 1.00 0.00 H ATOM 483 HG13 ILE A 30 50.950 -85.937 -3.841 1.00 0.00 H ATOM 484 HG21 ILE A 30 49.199 -84.804 -6.884 1.00 0.00 H ATOM 485 HG22 ILE A 30 48.375 -86.333 -6.603 1.00 0.00 H ATOM 486 HG23 ILE A 30 49.584 -86.204 -7.878 1.00 0.00 H ATOM 487 HD11 ILE A 30 50.369 -83.692 -3.666 1.00 0.00 H ATOM 488 HD12 ILE A 30 49.099 -83.820 -4.883 1.00 0.00 H ATOM 489 HD13 ILE A 30 50.795 -83.789 -5.375 1.00 0.00 H ATOM 490 N GLN A 31 51.470 -88.730 -7.704 1.00 7.06 N ATOM 491 CA GLN A 31 51.514 -89.416 -9.003 1.00 8.67 C ATOM 492 C GLN A 31 50.967 -90.828 -8.846 1.00 10.90 C ATOM 493 O GLN A 31 50.187 -91.308 -9.668 1.00 9.63 O ATOM 494 CB GLN A 31 52.972 -89.494 -9.479 1.00 9.12 C ATOM 495 CG GLN A 31 53.060 -90.238 -10.818 1.00 10.76 C ATOM 496 CD GLN A 31 54.511 -90.288 -11.289 1.00 13.78 C ATOM 497 OE1 GLN A 31 55.393 -89.718 -10.648 1.00 14.48 O ATOM 498 NE2 GLN A 31 54.811 -90.940 -12.380 1.00 14.76 N ATOM 499 H GLN A 31 52.307 -88.401 -7.315 1.00 0.00 H ATOM 500 HA GLN A 31 50.919 -88.869 -9.716 1.00 0.00 H ATOM 501 HB2 GLN A 31 53.358 -88.493 -9.610 1.00 0.00 H ATOM 502 HB3 GLN A 31 53.558 -90.012 -8.736 1.00 0.00 H ATOM 503 HG2 GLN A 31 52.694 -91.246 -10.698 1.00 0.00 H ATOM 504 HG3 GLN A 31 52.463 -89.724 -11.557 1.00 0.00 H ATOM 505 HE21 GLN A 31 54.108 -91.393 -12.890 1.00 0.00 H ATOM 506 HE22 GLN A 31 55.741 -90.975 -12.689 1.00 0.00 H ATOM 507 N ASP A 32 51.405 -91.479 -7.794 1.00 10.93 N ATOM 508 CA ASP A 32 50.975 -92.843 -7.542 1.00 14.01 C ATOM 509 C ASP A 32 49.458 -92.906 -7.373 1.00 14.04 C ATOM 510 O ASP A 32 48.812 -93.854 -7.818 1.00 13.39 O ATOM 511 CB ASP A 32 51.656 -93.381 -6.281 1.00 18.01 C ATOM 512 CG ASP A 32 51.222 -94.821 -6.025 1.00 24.33 C ATOM 513 OD1 ASP A 32 50.437 -95.330 -6.809 1.00 26.29 O ATOM 514 OD2 ASP A 32 51.680 -95.392 -5.050 1.00 25.17 O ATOM 515 H ASP A 32 52.049 -91.037 -7.195 1.00 0.00 H ATOM 516 HA ASP A 32 51.260 -93.460 -8.380 1.00 0.00 H ATOM 517 HB2 ASP A 32 52.728 -93.348 -6.411 1.00 0.00 H ATOM 518 HB3 ASP A 32 51.379 -92.769 -5.435 1.00 0.00 H ATOM 519 N LYS A 33 48.907 -91.909 -6.685 1.00 14.22 N ATOM 520 CA LYS A 33 47.471 -91.870 -6.403 1.00 14.00 C ATOM 521 C LYS A 33 46.611 -91.355 -7.569 1.00 12.37 C ATOM 522 O LYS A 33 45.509 -91.862 -7.780 1.00 12.17 O ATOM 523 CB LYS A 33 47.202 -90.953 -5.204 1.00 18.62 C ATOM 524 CG LYS A 33 48.012 -91.391 -3.966 1.00 24.00 C ATOM 525 CD LYS A 33 47.156 -92.304 -3.081 1.00 27.61 C ATOM 526 CE LYS A 33 47.946 -92.692 -1.830 1.00 27.64 C ATOM 527 NZ LYS A 33 47.213 -93.756 -1.088 1.00 30.06 N ATOM 528 H LYS A 33 49.482 -91.203 -6.324 1.00 0.00 H ATOM 529 HA LYS A 33 47.138 -92.870 -6.191 1.00 0.00 H ATOM 530 HB2 LYS A 33 47.481 -89.950 -5.495 1.00 0.00 H ATOM 531 HB3 LYS A 33 46.145 -90.970 -4.976 1.00 0.00 H ATOM 532 HG2 LYS A 33 48.901 -91.922 -4.276 1.00 0.00 H ATOM 533 HG3 LYS A 33 48.300 -90.518 -3.398 1.00 0.00 H ATOM 534 HD2 LYS A 33 46.257 -91.775 -2.790 1.00 0.00 H ATOM 535 HD3 LYS A 33 46.890 -93.193 -3.630 1.00 0.00 H ATOM 536 HE2 LYS A 33 48.920 -93.058 -2.118 1.00 0.00 H ATOM 537 HE3 LYS A 33 48.060 -91.824 -1.196 1.00 0.00 H ATOM 538 HZ1 LYS A 33 47.111 -93.478 -0.092 1.00 0.00 H ATOM 539 HZ2 LYS A 33 47.746 -94.649 -1.146 1.00 0.00 H ATOM 540 HZ3 LYS A 33 46.271 -93.887 -1.507 1.00 0.00 H ATOM 541 N GLU A 34 47.051 -90.296 -8.256 1.00 10.11 N ATOM 542 CA GLU A 34 46.222 -89.677 -9.312 1.00 10.07 C ATOM 543 C GLU A 34 46.724 -89.840 -10.752 1.00 9.32 C ATOM 544 O GLU A 34 45.973 -89.613 -11.700 1.00 11.61 O ATOM 545 CB GLU A 34 46.091 -88.187 -8.972 1.00 14.77 C ATOM 546 CG GLU A 34 45.300 -88.046 -7.666 1.00 18.75 C ATOM 547 CD GLU A 34 43.838 -88.424 -7.885 1.00 22.28 C ATOM 548 OE1 GLU A 34 43.408 -88.408 -9.027 1.00 21.95 O ATOM 549 OE2 GLU A 34 43.171 -88.721 -6.908 1.00 25.19 O ATOM 550 H GLU A 34 47.900 -89.875 -7.998 1.00 0.00 H ATOM 551 HA GLU A 34 45.231 -90.100 -9.271 1.00 0.00 H ATOM 552 HB2 GLU A 34 47.080 -87.768 -8.837 1.00 0.00 H ATOM 553 HB3 GLU A 34 45.592 -87.684 -9.783 1.00 0.00 H ATOM 554 HG2 GLU A 34 45.747 -88.737 -6.967 1.00 0.00 H ATOM 555 HG3 GLU A 34 45.370 -87.032 -7.303 1.00 0.00 H ATOM 556 N GLY A 35 47.971 -90.262 -10.916 1.00 7.22 N ATOM 557 CA GLY A 35 48.520 -90.480 -12.258 1.00 6.29 C ATOM 558 C GLY A 35 49.001 -89.188 -12.925 1.00 6.93 C ATOM 559 O GLY A 35 49.303 -89.166 -14.119 1.00 7.41 O ATOM 560 H GLY A 35 48.537 -90.452 -10.136 1.00 0.00 H ATOM 561 HA2 GLY A 35 49.351 -91.164 -12.181 1.00 0.00 H ATOM 562 HA3 GLY A 35 47.757 -90.920 -12.885 1.00 0.00 H ATOM 563 N ILE A 36 49.067 -88.121 -12.142 1.00 5.86 N ATOM 564 CA ILE A 36 49.511 -86.822 -12.656 1.00 6.07 C ATOM 565 C ILE A 36 51.048 -86.748 -12.605 1.00 6.36 C ATOM 566 O ILE A 36 51.615 -86.784 -11.512 1.00 6.18 O ATOM 567 CB ILE A 36 48.936 -85.704 -11.775 1.00 7.47 C ATOM 568 CG1 ILE A 36 47.408 -85.880 -11.605 1.00 8.52 C ATOM 569 CG2 ILE A 36 49.219 -84.347 -12.436 1.00 7.36 C ATOM 570 CD1 ILE A 36 46.947 -85.179 -10.321 1.00 9.49 C ATOM 571 H ILE A 36 48.800 -88.198 -11.199 1.00 0.00 H ATOM 572 HA ILE A 36 49.150 -86.691 -13.658 1.00 0.00 H ATOM 573 HB ILE A 36 49.415 -85.739 -10.806 1.00 0.00 H ATOM 574 HG12 ILE A 36 46.895 -85.449 -12.453 1.00 0.00 H ATOM 575 HG13 ILE A 36 47.163 -86.927 -11.539 1.00 0.00 H ATOM 576 HG21 ILE A 36 50.261 -84.285 -12.715 1.00 0.00 H ATOM 577 HG22 ILE A 36 48.982 -83.555 -11.746 1.00 0.00 H ATOM 578 HG23 ILE A 36 48.607 -84.246 -13.321 1.00 0.00 H ATOM 579 HD11 ILE A 36 47.112 -84.116 -10.413 1.00 0.00 H ATOM 580 HD12 ILE A 36 47.506 -85.559 -9.480 1.00 0.00 H ATOM 581 HD13 ILE A 36 45.895 -85.367 -10.168 1.00 0.00 H ATOM 582 N PRO A 37 51.753 -86.651 -13.722 1.00 8.65 N ATOM 583 CA PRO A 37 53.247 -86.581 -13.685 1.00 9.18 C ATOM 584 C PRO A 37 53.762 -85.377 -12.851 1.00 9.85 C ATOM 585 O PRO A 37 53.246 -84.268 -12.989 1.00 8.51 O ATOM 586 CB PRO A 37 53.669 -86.466 -15.162 1.00 11.42 C ATOM 587 CG PRO A 37 52.482 -86.921 -15.955 1.00 9.27 C ATOM 588 CD PRO A 37 51.244 -86.610 -15.107 1.00 8.33 C ATOM 589 HA PRO A 37 53.606 -87.490 -13.261 1.00 0.00 H ATOM 590 HB2 PRO A 37 53.910 -85.437 -15.405 1.00 0.00 H ATOM 591 HB3 PRO A 37 54.518 -87.104 -15.363 1.00 0.00 H ATOM 592 HG2 PRO A 37 52.435 -86.396 -16.901 1.00 0.00 H ATOM 593 HG3 PRO A 37 52.537 -87.987 -16.129 1.00 0.00 H ATOM 594 HD2 PRO A 37 50.851 -85.627 -15.333 1.00 0.00 H ATOM 595 HD3 PRO A 37 50.496 -87.372 -15.257 1.00 0.00 H ATOM 596 N PRO A 38 54.757 -85.572 -11.983 1.00 8.71 N ATOM 597 CA PRO A 38 55.316 -84.470 -11.122 1.00 9.08 C ATOM 598 C PRO A 38 55.674 -83.186 -11.888 1.00 9.28 C ATOM 599 O PRO A 38 55.615 -82.098 -11.314 1.00 6.50 O ATOM 600 CB PRO A 38 56.586 -85.083 -10.514 1.00 10.31 C ATOM 601 CG PRO A 38 56.344 -86.553 -10.498 1.00 10.81 C ATOM 602 CD PRO A 38 55.453 -86.855 -11.706 1.00 12.00 C ATOM 603 HA PRO A 38 54.600 -84.205 -10.368 1.00 0.00 H ATOM 604 HB2 PRO A 38 57.450 -84.853 -11.129 1.00 0.00 H ATOM 605 HB3 PRO A 38 56.739 -84.720 -9.512 1.00 0.00 H ATOM 606 HG2 PRO A 38 57.283 -87.090 -10.577 1.00 0.00 H ATOM 607 HG3 PRO A 38 55.830 -86.835 -9.589 1.00 0.00 H ATOM 608 HD2 PRO A 38 56.049 -87.155 -12.559 1.00 0.00 H ATOM 609 HD3 PRO A 38 54.741 -87.620 -11.445 1.00 0.00 H ATOM 610 N ASP A 39 56.074 -83.291 -13.142 1.00 11.20 N ATOM 611 CA ASP A 39 56.463 -82.096 -13.891 1.00 14.96 C ATOM 612 C ASP A 39 55.254 -81.230 -14.239 1.00 13.99 C ATOM 613 O ASP A 39 55.407 -80.066 -14.611 1.00 13.75 O ATOM 614 CB ASP A 39 57.220 -82.510 -15.155 1.00 24.16 C ATOM 615 CG ASP A 39 56.274 -83.200 -16.131 1.00 31.06 C ATOM 616 OD1 ASP A 39 55.943 -84.349 -15.891 1.00 35.55 O ATOM 617 OD2 ASP A 39 55.897 -82.571 -17.105 1.00 34.22 O ATOM 618 H ASP A 39 56.141 -84.179 -13.559 1.00 0.00 H ATOM 619 HA ASP A 39 57.130 -81.523 -13.264 1.00 0.00 H ATOM 620 HB2 ASP A 39 57.641 -81.632 -15.623 1.00 0.00 H ATOM 621 HB3 ASP A 39 58.016 -83.189 -14.888 1.00 0.00 H ATOM 622 N GLN A 40 54.051 -81.797 -14.121 1.00 11.60 N ATOM 623 CA GLN A 40 52.824 -81.054 -14.433 1.00 10.76 C ATOM 624 C GLN A 40 52.140 -80.531 -13.170 1.00 8.01 C ATOM 625 O GLN A 40 51.066 -79.934 -13.243 1.00 8.96 O ATOM 626 CB GLN A 40 51.838 -81.940 -15.198 1.00 11.14 C ATOM 627 CG GLN A 40 52.382 -82.225 -16.594 1.00 14.85 C ATOM 628 CD GLN A 40 51.379 -83.058 -17.386 1.00 16.11 C ATOM 629 OE1 GLN A 40 50.567 -83.774 -16.799 1.00 20.52 O ATOM 630 NE2 GLN A 40 51.385 -83.008 -18.690 1.00 18.16 N ATOM 631 H GLN A 40 53.984 -82.722 -13.810 1.00 0.00 H ATOM 632 HA GLN A 40 53.077 -80.203 -15.053 1.00 0.00 H ATOM 633 HB2 GLN A 40 51.702 -82.866 -14.659 1.00 0.00 H ATOM 634 HB3 GLN A 40 50.888 -81.433 -15.284 1.00 0.00 H ATOM 635 HG2 GLN A 40 52.556 -81.283 -17.090 1.00 0.00 H ATOM 636 HG3 GLN A 40 53.312 -82.766 -16.520 1.00 0.00 H ATOM 637 HE21 GLN A 40 52.032 -82.438 -19.155 1.00 0.00 H ATOM 638 HE22 GLN A 40 50.742 -83.541 -19.204 1.00 0.00 H ATOM 639 N GLN A 41 52.737 -80.799 -12.011 1.00 6.52 N ATOM 640 CA GLN A 41 52.138 -80.390 -10.733 1.00 3.87 C ATOM 641 C GLN A 41 52.849 -79.219 -10.051 1.00 4.79 C ATOM 642 O GLN A 41 54.077 -79.156 -9.990 1.00 6.34 O ATOM 643 CB GLN A 41 52.163 -81.579 -9.773 1.00 4.20 C ATOM 644 CG GLN A 41 51.175 -82.645 -10.234 1.00 3.20 C ATOM 645 CD GLN A 41 51.185 -83.807 -9.246 1.00 4.89 C ATOM 646 OE1 GLN A 41 50.849 -83.632 -8.075 1.00 5.21 O ATOM 647 NE2 GLN A 41 51.551 -84.991 -9.652 1.00 7.13 N ATOM 648 H GLN A 41 53.574 -81.311 -12.017 1.00 0.00 H ATOM 649 HA GLN A 41 51.104 -80.119 -10.892 1.00 0.00 H ATOM 650 HB2 GLN A 41 53.155 -82.001 -9.761 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.901 -81.253 -8.778 1.00 0.00 H ATOM 652 HG2 GLN A 41 50.185 -82.222 -10.285 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.474 -83.018 -11.201 1.00 0.00 H ATOM 654 HE21 GLN A 41 51.816 -85.128 -10.585 1.00 0.00 H ATOM 655 HE22 GLN A 41 51.561 -85.743 -9.024 1.00 0.00 H ATOM 656 N ARG A 42 52.030 -78.328 -9.483 1.00 5.73 N ATOM 657 CA ARG A 42 52.507 -77.172 -8.720 1.00 6.97 C ATOM 658 C ARG A 42 51.829 -77.194 -7.351 1.00 7.15 C ATOM 659 O ARG A 42 50.604 -77.212 -7.266 1.00 7.33 O ATOM 660 CB ARG A 42 52.150 -75.861 -9.427 1.00 13.23 C ATOM 661 CG ARG A 42 53.145 -75.568 -10.545 1.00 21.27 C ATOM 662 CD ARG A 42 52.735 -74.276 -11.261 1.00 26.14 C ATOM 663 NE ARG A 42 51.661 -74.548 -12.208 1.00 32.26 N ATOM 664 CZ ARG A 42 51.017 -73.559 -12.819 1.00 34.32 C ATOM 665 NH1 ARG A 42 51.123 -72.337 -12.372 1.00 36.39 N ATOM 666 NH2 ARG A 42 50.281 -73.809 -13.866 1.00 35.30 N ATOM 667 H ARG A 42 51.064 -78.474 -9.552 1.00 0.00 H ATOM 668 HA ARG A 42 53.572 -77.237 -8.591 1.00 0.00 H ATOM 669 HB2 ARG A 42 51.173 -75.956 -9.856 1.00 0.00 H ATOM 670 HB3 ARG A 42 52.158 -75.045 -8.718 1.00 0.00 H ATOM 671 HG2 ARG A 42 54.133 -75.452 -10.126 1.00 0.00 H ATOM 672 HG3 ARG A 42 53.143 -76.384 -11.250 1.00 0.00 H ATOM 673 HD2 ARG A 42 52.391 -73.551 -10.535 1.00 0.00 H ATOM 674 HD3 ARG A 42 53.588 -73.875 -11.790 1.00 0.00 H ATOM 675 HE ARG A 42 51.408 -75.475 -12.397 1.00 0.00 H ATOM 676 HH11 ARG A 42 51.689 -72.145 -11.570 1.00 0.00 H ATOM 677 HH12 ARG A 42 50.637 -71.593 -12.830 1.00 0.00 H ATOM 678 HH21 ARG A 42 50.202 -74.745 -14.209 1.00 0.00 H ATOM 679 HH22 ARG A 42 49.797 -73.066 -14.326 1.00 0.00 H ATOM 680 N LEU A 43 52.617 -77.203 -6.280 1.00 4.65 N ATOM 681 CA LEU A 43 52.069 -77.234 -4.918 1.00 3.51 C ATOM 682 C LEU A 43 52.217 -75.872 -4.250 1.00 5.56 C ATOM 683 O LEU A 43 53.294 -75.275 -4.250 1.00 4.19 O ATOM 684 CB LEU A 43 52.793 -78.319 -4.112 1.00 3.74 C ATOM 685 CG LEU A 43 52.537 -79.717 -4.694 1.00 6.32 C ATOM 686 CD1 LEU A 43 53.453 -80.720 -3.984 1.00 9.55 C ATOM 687 CD2 LEU A 43 51.073 -80.129 -4.467 1.00 6.41 C ATOM 688 H LEU A 43 53.590 -77.190 -6.405 1.00 0.00 H ATOM 689 HA LEU A 43 51.018 -77.468 -4.962 1.00 0.00 H ATOM 690 HB2 LEU A 43 53.855 -78.118 -4.108 1.00 0.00 H ATOM 691 HB3 LEU A 43 52.408 -78.268 -3.105 1.00 0.00 H ATOM 692 HG LEU A 43 52.757 -79.714 -5.753 1.00 0.00 H ATOM 693 HD11 LEU A 43 53.114 -81.725 -4.188 1.00 0.00 H ATOM 694 HD12 LEU A 43 53.429 -80.541 -2.919 1.00 0.00 H ATOM 695 HD13 LEU A 43 54.463 -80.602 -4.347 1.00 0.00 H ATOM 696 HD21 LEU A 43 50.444 -79.641 -5.190 1.00 0.00 H ATOM 697 HD22 LEU A 43 50.764 -79.846 -3.473 1.00 0.00 H ATOM 698 HD23 LEU A 43 50.978 -81.200 -4.579 1.00 0.00 H ATOM 699 N ILE A 44 51.109 -75.389 -3.684 1.00 4.58 N ATOM 700 CA ILE A 44 51.085 -74.089 -3.005 1.00 5.55 C ATOM 701 C ILE A 44 50.591 -74.243 -1.567 1.00 5.46 C ATOM 702 O ILE A 44 49.626 -74.965 -1.296 1.00 6.04 O ATOM 703 CB ILE A 44 50.149 -73.110 -3.762 1.00 6.80 C ATOM 704 CG1 ILE A 44 50.851 -72.504 -5.009 1.00 10.31 C ATOM 705 CG2 ILE A 44 49.727 -71.951 -2.834 1.00 7.39 C ATOM 706 CD1 ILE A 44 50.613 -73.345 -6.266 1.00 13.90 C ATOM 707 H ILE A 44 50.284 -75.913 -3.732 1.00 0.00 H ATOM 708 HA ILE A 44 52.081 -73.671 -2.978 1.00 0.00 H ATOM 709 HB ILE A 44 49.262 -73.646 -4.072 1.00 0.00 H ATOM 710 HG12 ILE A 44 50.465 -71.508 -5.168 1.00 0.00 H ATOM 711 HG13 ILE A 44 51.905 -72.426 -4.843 1.00 0.00 H ATOM 712 HG21 ILE A 44 48.971 -72.296 -2.145 1.00 0.00 H ATOM 713 HG22 ILE A 44 49.328 -71.139 -3.426 1.00 0.00 H ATOM 714 HG23 ILE A 44 50.588 -71.604 -2.282 1.00 0.00 H ATOM 715 HD11 ILE A 44 50.371 -74.361 -5.992 1.00 0.00 H ATOM 716 HD12 ILE A 44 51.518 -73.343 -6.860 1.00 0.00 H ATOM 717 HD13 ILE A 44 49.803 -72.919 -6.839 1.00 0.00 H ATOM 718 N PHE A 45 51.241 -73.509 -0.663 1.00 6.75 N ATOM 719 CA PHE A 45 50.859 -73.498 0.747 1.00 4.70 C ATOM 720 C PHE A 45 50.941 -72.071 1.272 1.00 6.34 C ATOM 721 O PHE A 45 51.965 -71.403 1.131 1.00 5.45 O ATOM 722 CB PHE A 45 51.759 -74.422 1.570 1.00 5.51 C ATOM 723 CG PHE A 45 51.449 -74.254 3.040 1.00 5.98 C ATOM 724 CD1 PHE A 45 50.450 -75.030 3.639 1.00 5.87 C ATOM 725 CD2 PHE A 45 52.157 -73.317 3.802 1.00 6.86 C ATOM 726 CE1 PHE A 45 50.160 -74.871 4.999 1.00 6.64 C ATOM 727 CE2 PHE A 45 51.868 -73.157 5.163 1.00 6.68 C ATOM 728 CZ PHE A 45 50.869 -73.935 5.761 1.00 6.84 C ATOM 729 H PHE A 45 51.976 -72.936 -0.958 1.00 0.00 H ATOM 730 HA PHE A 45 49.835 -73.838 0.835 1.00 0.00 H ATOM 731 HB2 PHE A 45 51.581 -75.446 1.282 1.00 0.00 H ATOM 732 HB3 PHE A 45 52.790 -74.175 1.393 1.00 0.00 H ATOM 733 HD1 PHE A 45 49.903 -75.750 3.051 1.00 0.00 H ATOM 734 HD2 PHE A 45 52.928 -72.717 3.341 1.00 0.00 H ATOM 735 HE1 PHE A 45 49.390 -75.472 5.461 1.00 0.00 H ATOM 736 HE2 PHE A 45 52.414 -72.434 5.750 1.00 0.00 H ATOM 737 HZ PHE A 45 50.646 -73.813 6.811 1.00 0.00 H ATOM 738 N ALA A 46 49.858 -71.614 1.882 1.00 6.53 N ATOM 739 CA ALA A 46 49.803 -70.271 2.436 1.00 7.15 C ATOM 740 C ALA A 46 50.262 -69.221 1.422 1.00 9.00 C ATOM 741 O ALA A 46 50.913 -68.239 1.779 1.00 11.15 O ATOM 742 CB ALA A 46 50.642 -70.208 3.713 1.00 8.99 C ATOM 743 H ALA A 46 49.078 -72.200 1.976 1.00 0.00 H ATOM 744 HA ALA A 46 48.778 -70.058 2.698 1.00 0.00 H ATOM 745 HB1 ALA A 46 51.689 -70.152 3.454 1.00 0.00 H ATOM 746 HB2 ALA A 46 50.464 -71.095 4.303 1.00 0.00 H ATOM 747 HB3 ALA A 46 50.364 -69.335 4.284 1.00 0.00 H ATOM 748 N GLY A 47 49.858 -69.411 0.164 1.00 9.35 N ATOM 749 CA GLY A 47 50.172 -68.443 -0.887 1.00 11.68 C ATOM 750 C GLY A 47 51.579 -68.574 -1.476 1.00 11.14 C ATOM 751 O GLY A 47 51.942 -67.789 -2.352 1.00 13.93 O ATOM 752 H GLY A 47 49.299 -70.186 -0.051 1.00 0.00 H ATOM 753 HA2 GLY A 47 49.461 -68.548 -1.693 1.00 0.00 H ATOM 754 HA3 GLY A 47 50.067 -67.450 -0.472 1.00 0.00 H ATOM 755 N LYS A 48 52.387 -69.533 -1.005 1.00 10.47 N ATOM 756 CA LYS A 48 53.759 -69.685 -1.522 1.00 8.82 C ATOM 757 C LYS A 48 53.927 -70.989 -2.305 1.00 7.68 C ATOM 758 O LYS A 48 53.447 -72.042 -1.885 1.00 6.47 O ATOM 759 CB LYS A 48 54.753 -69.713 -0.359 1.00 9.74 C ATOM 760 CG LYS A 48 54.563 -68.486 0.536 1.00 14.14 C ATOM 761 CD LYS A 48 55.512 -68.585 1.733 1.00 16.32 C ATOM 762 CE LYS A 48 55.332 -67.363 2.637 1.00 20.04 C ATOM 763 NZ LYS A 48 56.098 -67.561 3.900 1.00 23.92 N ATOM 764 H LYS A 48 52.080 -70.124 -0.291 1.00 0.00 H ATOM 765 HA LYS A 48 54.005 -68.858 -2.172 1.00 0.00 H ATOM 766 HB2 LYS A 48 54.576 -70.621 0.197 1.00 0.00 H ATOM 767 HB3 LYS A 48 55.765 -69.734 -0.736 1.00 0.00 H ATOM 768 HG2 LYS A 48 54.784 -67.590 -0.026 1.00 0.00 H ATOM 769 HG3 LYS A 48 53.543 -68.448 0.888 1.00 0.00 H ATOM 770 HD2 LYS A 48 55.287 -69.485 2.287 1.00 0.00 H ATOM 771 HD3 LYS A 48 56.533 -68.630 1.387 1.00 0.00 H ATOM 772 HE2 LYS A 48 55.697 -66.483 2.128 1.00 0.00 H ATOM 773 HE3 LYS A 48 54.284 -67.237 2.867 1.00 0.00 H ATOM 774 HZ1 LYS A 48 55.545 -68.151 4.553 1.00 0.00 H ATOM 775 HZ2 LYS A 48 56.285 -66.636 4.339 1.00 0.00 H ATOM 776 HZ3 LYS A 48 56.999 -68.034 3.689 1.00 0.00 H ATOM 777 N GLN A 49 54.651 -70.915 -3.424 1.00 8.89 N ATOM 778 CA GLN A 49 54.915 -72.107 -4.227 1.00 7.18 C ATOM 779 C GLN A 49 56.036 -72.893 -3.557 1.00 8.23 C ATOM 780 O GLN A 49 57.086 -72.338 -3.233 1.00 9.70 O ATOM 781 CB GLN A 49 55.315 -71.710 -5.648 1.00 11.67 C ATOM 782 CG GLN A 49 54.111 -71.094 -6.363 1.00 15.82 C ATOM 783 CD GLN A 49 54.548 -70.470 -7.685 1.00 20.21 C ATOM 784 OE1 GLN A 49 55.628 -69.884 -7.769 1.00 23.23 O ATOM 785 NE2 GLN A 49 53.764 -70.552 -8.725 1.00 20.67 N ATOM 786 H GLN A 49 55.039 -70.058 -3.701 1.00 0.00 H ATOM 787 HA GLN A 49 54.029 -72.722 -4.260 1.00 0.00 H ATOM 788 HB2 GLN A 49 56.120 -70.993 -5.609 1.00 0.00 H ATOM 789 HB3 GLN A 49 55.636 -72.588 -6.187 1.00 0.00 H ATOM 790 HG2 GLN A 49 53.382 -71.865 -6.559 1.00 0.00 H ATOM 791 HG3 GLN A 49 53.671 -70.334 -5.736 1.00 0.00 H ATOM 792 HE21 GLN A 49 52.902 -71.013 -8.653 1.00 0.00 H ATOM 793 HE22 GLN A 49 54.038 -70.153 -9.577 1.00 0.00 H ATOM 794 N LEU A 50 55.806 -74.182 -3.340 1.00 6.51 N ATOM 795 CA LEU A 50 56.804 -75.031 -2.694 1.00 7.41 C ATOM 796 C LEU A 50 57.782 -75.613 -3.718 1.00 8.27 C ATOM 797 O LEU A 50 57.380 -76.049 -4.797 1.00 8.34 O ATOM 798 CB LEU A 50 56.101 -76.169 -1.954 1.00 7.13 C ATOM 799 CG LEU A 50 55.014 -75.597 -1.038 1.00 7.53 C ATOM 800 CD1 LEU A 50 54.264 -76.751 -0.364 1.00 8.14 C ATOM 801 CD2 LEU A 50 55.650 -74.695 0.030 1.00 9.11 C ATOM 802 H LEU A 50 54.947 -74.568 -3.609 1.00 0.00 H ATOM 803 HA LEU A 50 57.359 -74.451 -1.971 1.00 0.00 H ATOM 804 HB2 LEU A 50 55.655 -76.852 -2.662 1.00 0.00 H ATOM 805 HB3 LEU A 50 56.828 -76.700 -1.365 1.00 0.00 H ATOM 806 HG LEU A 50 54.324 -75.021 -1.637 1.00 0.00 H ATOM 807 HD11 LEU A 50 53.341 -76.381 0.056 1.00 0.00 H ATOM 808 HD12 LEU A 50 54.875 -77.168 0.422 1.00 0.00 H ATOM 809 HD13 LEU A 50 54.045 -77.516 -1.095 1.00 0.00 H ATOM 810 HD21 LEU A 50 54.991 -74.613 0.880 1.00 0.00 H ATOM 811 HD22 LEU A 50 55.821 -73.713 -0.383 1.00 0.00 H ATOM 812 HD23 LEU A 50 56.588 -75.117 0.349 1.00 0.00 H ATOM 813 N GLU A 51 59.076 -75.603 -3.371 1.00 9.43 N ATOM 814 CA GLU A 51 60.108 -76.123 -4.282 1.00 11.90 C ATOM 815 C GLU A 51 60.371 -77.611 -4.052 1.00 11.49 C ATOM 816 O GLU A 51 60.184 -78.129 -2.951 1.00 9.88 O ATOM 817 CB GLU A 51 61.408 -75.331 -4.129 1.00 16.56 C ATOM 818 CG GLU A 51 61.218 -73.922 -4.693 1.00 26.06 C ATOM 819 CD GLU A 51 62.507 -73.121 -4.546 1.00 29.86 C ATOM 820 OE1 GLU A 51 63.372 -73.558 -3.805 1.00 32.13 O ATOM 821 OE2 GLU A 51 62.613 -72.083 -5.178 1.00 33.44 O ATOM 822 H GLU A 51 59.341 -75.228 -2.507 1.00 0.00 H ATOM 823 HA GLU A 51 59.746 -76.013 -5.295 1.00 0.00 H ATOM 824 HB2 GLU A 51 61.672 -75.276 -3.083 1.00 0.00 H ATOM 825 HB3 GLU A 51 62.196 -75.826 -4.676 1.00 0.00 H ATOM 826 HG2 GLU A 51 60.962 -74.003 -5.739 1.00 0.00 H ATOM 827 HG3 GLU A 51 60.417 -73.415 -4.175 1.00 0.00 H ATOM 828 N ASP A 52 60.761 -78.296 -5.134 1.00 12.71 N ATOM 829 CA ASP A 52 60.998 -79.739 -5.083 1.00 16.56 C ATOM 830 C ASP A 52 62.236 -80.122 -4.254 1.00 15.83 C ATOM 831 O ASP A 52 62.357 -81.269 -3.826 1.00 17.21 O ATOM 832 CB ASP A 52 61.134 -80.285 -6.505 1.00 21.05 C ATOM 833 CG ASP A 52 59.796 -80.184 -7.221 1.00 25.12 C ATOM 834 OD1 ASP A 52 58.884 -79.617 -6.646 1.00 28.37 O ATOM 835 OD2 ASP A 52 59.702 -80.678 -8.333 1.00 25.82 O ATOM 836 H ASP A 52 60.857 -77.841 -5.989 1.00 0.00 H ATOM 837 HA ASP A 52 60.155 -80.212 -4.625 1.00 0.00 H ATOM 838 HB2 ASP A 52 61.875 -79.725 -7.050 1.00 0.00 H ATOM 839 HB3 ASP A 52 61.422 -81.316 -6.456 1.00 0.00 H ATOM 840 N GLY A 53 63.154 -79.183 -4.035 1.00 15.00 N ATOM 841 CA GLY A 53 64.375 -79.475 -3.261 1.00 11.77 C ATOM 842 C GLY A 53 64.233 -79.133 -1.769 1.00 11.10 C ATOM 843 O GLY A 53 65.196 -79.267 -1.013 1.00 11.25 O ATOM 844 H GLY A 53 63.021 -78.284 -4.402 1.00 0.00 H ATOM 845 HA2 GLY A 53 64.612 -80.527 -3.351 1.00 0.00 H ATOM 846 HA3 GLY A 53 65.188 -78.899 -3.678 1.00 0.00 H ATOM 847 N ARG A 54 63.050 -78.704 -1.346 1.00 8.53 N ATOM 848 CA ARG A 54 62.826 -78.360 0.076 1.00 9.05 C ATOM 849 C ARG A 54 61.888 -79.376 0.759 1.00 8.96 C ATOM 850 O ARG A 54 61.221 -80.163 0.086 1.00 11.60 O ATOM 851 CB ARG A 54 62.211 -76.962 0.161 1.00 7.97 C ATOM 852 CG ARG A 54 63.154 -75.874 -0.389 1.00 9.62 C ATOM 853 CD ARG A 54 64.523 -75.911 0.300 1.00 12.20 C ATOM 854 NE ARG A 54 65.232 -74.657 0.067 1.00 18.23 N ATOM 855 CZ ARG A 54 66.528 -74.539 0.342 1.00 22.08 C ATOM 856 NH1 ARG A 54 67.024 -75.108 1.407 1.00 25.50 N ATOM 857 NH2 ARG A 54 67.304 -73.854 -0.452 1.00 23.38 N ATOM 858 H ARG A 54 62.306 -78.621 -1.986 1.00 0.00 H ATOM 859 HA ARG A 54 63.764 -78.370 0.606 1.00 0.00 H ATOM 860 HB2 ARG A 54 61.311 -76.955 -0.427 1.00 0.00 H ATOM 861 HB3 ARG A 54 61.969 -76.739 1.190 1.00 0.00 H ATOM 862 HG2 ARG A 54 63.262 -75.972 -1.458 1.00 0.00 H ATOM 863 HG3 ARG A 54 62.699 -74.912 -0.200 1.00 0.00 H ATOM 864 HD2 ARG A 54 64.382 -76.045 1.361 1.00 0.00 H ATOM 865 HD3 ARG A 54 65.112 -76.728 -0.091 1.00 0.00 H ATOM 866 HE ARG A 54 64.745 -73.889 -0.298 1.00 0.00 H ATOM 867 HH11 ARG A 54 66.429 -75.633 2.016 1.00 0.00 H ATOM 868 HH12 ARG A 54 67.999 -75.021 1.612 1.00 0.00 H ATOM 869 HH21 ARG A 54 66.925 -73.418 -1.268 1.00 0.00 H ATOM 870 HH22 ARG A 54 68.279 -73.767 -0.246 1.00 0.00 H ATOM 871 N THR A 55 61.847 -79.352 2.111 1.00 9.05 N ATOM 872 CA THR A 55 60.985 -80.275 2.883 1.00 9.03 C ATOM 873 C THR A 55 59.773 -79.565 3.487 1.00 8.15 C ATOM 874 O THR A 55 59.708 -78.339 3.546 1.00 5.91 O ATOM 875 CB THR A 55 61.734 -80.919 4.059 1.00 11.15 C ATOM 876 OG1 THR A 55 62.135 -79.915 4.979 1.00 11.95 O ATOM 877 CG2 THR A 55 62.965 -81.680 3.558 1.00 11.71 C ATOM 878 H THR A 55 62.400 -78.700 2.586 1.00 0.00 H ATOM 879 HA THR A 55 60.633 -81.055 2.240 1.00 0.00 H ATOM 880 HB THR A 55 61.068 -81.617 4.545 1.00 0.00 H ATOM 881 HG1 THR A 55 62.413 -80.350 5.789 1.00 0.00 H ATOM 882 HG21 THR A 55 63.775 -80.987 3.390 1.00 0.00 H ATOM 883 HG22 THR A 55 62.726 -82.188 2.635 1.00 0.00 H ATOM 884 HG23 THR A 55 63.262 -82.410 4.302 1.00 0.00 H ATOM 885 N LEU A 56 58.826 -80.382 3.961 1.00 6.91 N ATOM 886 CA LEU A 56 57.612 -79.861 4.603 1.00 8.29 C ATOM 887 C LEU A 56 57.962 -79.023 5.833 1.00 8.05 C ATOM 888 O LEU A 56 57.360 -77.973 6.057 1.00 10.17 O ATOM 889 CB LEU A 56 56.690 -81.007 5.048 1.00 6.60 C ATOM 890 CG LEU A 56 56.242 -81.852 3.849 1.00 7.73 C ATOM 891 CD1 LEU A 56 55.504 -83.089 4.365 1.00 9.85 C ATOM 892 CD2 LEU A 56 55.291 -81.049 2.952 1.00 8.64 C ATOM 893 H LEU A 56 58.950 -81.354 3.872 1.00 0.00 H ATOM 894 HA LEU A 56 57.077 -79.228 3.922 1.00 0.00 H ATOM 895 HB2 LEU A 56 57.225 -81.640 5.741 1.00 0.00 H ATOM 896 HB3 LEU A 56 55.821 -80.594 5.538 1.00 0.00 H ATOM 897 HG LEU A 56 57.111 -82.170 3.293 1.00 0.00 H ATOM 898 HD11 LEU A 56 56.185 -83.706 4.933 1.00 0.00 H ATOM 899 HD12 LEU A 56 55.120 -83.654 3.528 1.00 0.00 H ATOM 900 HD13 LEU A 56 54.684 -82.782 4.998 1.00 0.00 H ATOM 901 HD21 LEU A 56 54.558 -80.546 3.566 1.00 0.00 H ATOM 902 HD22 LEU A 56 54.788 -81.718 2.271 1.00 0.00 H ATOM 903 HD23 LEU A 56 55.844 -80.321 2.390 1.00 0.00 H ATOM 904 N SER A 57 58.914 -79.492 6.651 1.00 8.92 N ATOM 905 CA SER A 57 59.264 -78.746 7.859 1.00 9.00 C ATOM 906 C SER A 57 59.807 -77.359 7.533 1.00 9.44 C ATOM 907 O SER A 57 59.645 -76.424 8.316 1.00 10.91 O ATOM 908 CB SER A 57 60.273 -79.502 8.722 1.00 10.32 C ATOM 909 OG SER A 57 61.462 -79.712 7.970 1.00 13.59 O ATOM 910 H SER A 57 59.352 -80.341 6.469 1.00 0.00 H ATOM 911 HA SER A 57 58.360 -78.612 8.434 1.00 0.00 H ATOM 912 HB2 SER A 57 60.502 -78.895 9.581 1.00 0.00 H ATOM 913 HB3 SER A 57 59.845 -80.453 9.010 1.00 0.00 H ATOM 914 HG SER A 57 61.602 -80.658 7.894 1.00 0.00 H ATOM 915 N ASP A 58 60.452 -77.228 6.389 1.00 9.11 N ATOM 916 CA ASP A 58 61.013 -75.940 5.999 1.00 7.91 C ATOM 917 C ASP A 58 59.907 -74.902 5.841 1.00 9.12 C ATOM 918 O ASP A 58 60.137 -73.707 6.028 1.00 8.61 O ATOM 919 CB ASP A 58 61.782 -76.080 4.682 1.00 8.41 C ATOM 920 CG ASP A 58 63.044 -76.909 4.899 1.00 11.50 C ATOM 921 OD1 ASP A 58 63.623 -76.802 5.967 1.00 10.05 O ATOM 922 OD2 ASP A 58 63.410 -77.643 3.995 1.00 11.70 O ATOM 923 H ASP A 58 60.567 -78.010 5.803 1.00 0.00 H ATOM 924 HA ASP A 58 61.696 -75.609 6.766 1.00 0.00 H ATOM 925 HB2 ASP A 58 61.157 -76.558 3.944 1.00 0.00 H ATOM 926 HB3 ASP A 58 62.058 -75.102 4.318 1.00 0.00 H ATOM 927 N TYR A 59 58.700 -75.360 5.493 1.00 7.97 N ATOM 928 CA TYR A 59 57.562 -74.452 5.310 1.00 8.45 C ATOM 929 C TYR A 59 56.652 -74.437 6.535 1.00 10.98 C ATOM 930 O TYR A 59 55.525 -73.945 6.471 1.00 12.95 O ATOM 931 CB TYR A 59 56.731 -74.857 4.098 1.00 7.94 C ATOM 932 CG TYR A 59 57.550 -74.662 2.850 1.00 6.91 C ATOM 933 CD1 TYR A 59 57.646 -73.399 2.255 1.00 4.59 C ATOM 934 CD2 TYR A 59 58.218 -75.753 2.291 1.00 6.98 C ATOM 935 CE1 TYR A 59 58.413 -73.231 1.096 1.00 5.39 C ATOM 936 CE2 TYR A 59 58.981 -75.588 1.138 1.00 6.52 C ATOM 937 CZ TYR A 59 59.081 -74.328 0.536 1.00 6.76 C ATOM 938 OH TYR A 59 59.839 -74.167 -0.606 1.00 7.63 O ATOM 939 H TYR A 59 58.570 -76.324 5.366 1.00 0.00 H ATOM 940 HA TYR A 59 57.932 -73.446 5.170 1.00 0.00 H ATOM 941 HB2 TYR A 59 56.443 -75.896 4.174 1.00 0.00 H ATOM 942 HB3 TYR A 59 55.849 -74.237 4.057 1.00 0.00 H ATOM 943 HD1 TYR A 59 57.129 -72.555 2.689 1.00 0.00 H ATOM 944 HD2 TYR A 59 58.143 -76.727 2.753 1.00 0.00 H ATOM 945 HE1 TYR A 59 58.489 -72.258 0.634 1.00 0.00 H ATOM 946 HE2 TYR A 59 59.485 -76.432 0.711 1.00 0.00 H ATOM 947 HH TYR A 59 59.619 -73.316 -0.991 1.00 0.00 H ATOM 948 N ASN A 60 57.146 -74.969 7.654 1.00 12.38 N ATOM 949 CA ASN A 60 56.396 -75.018 8.903 1.00 13.94 C ATOM 950 C ASN A 60 54.994 -75.592 8.708 1.00 14.16 C ATOM 951 O ASN A 60 54.036 -75.131 9.329 1.00 14.26 O ATOM 952 CB ASN A 60 56.303 -73.623 9.524 1.00 19.23 C ATOM 953 CG ASN A 60 57.672 -73.189 10.039 1.00 22.65 C ATOM 954 OD1 ASN A 60 58.530 -74.029 10.307 1.00 25.45 O ATOM 955 ND2 ASN A 60 57.931 -71.917 10.190 1.00 24.09 N ATOM 956 H ASN A 60 58.046 -75.340 7.642 1.00 0.00 H ATOM 957 HA ASN A 60 56.934 -75.661 9.584 1.00 0.00 H ATOM 958 HB2 ASN A 60 55.962 -72.921 8.777 1.00 0.00 H ATOM 959 HB3 ASN A 60 55.602 -73.641 10.345 1.00 0.00 H ATOM 960 HD21 ASN A 60 57.248 -71.249 9.973 1.00 0.00 H ATOM 961 HD22 ASN A 60 58.808 -71.632 10.522 1.00 0.00 H ATOM 962 N ILE A 61 54.883 -76.617 7.868 1.00 11.08 N ATOM 963 CA ILE A 61 53.591 -77.263 7.635 1.00 11.78 C ATOM 964 C ILE A 61 53.341 -78.247 8.777 1.00 13.74 C ATOM 965 O ILE A 61 54.183 -79.097 9.065 1.00 14.60 O ATOM 966 CB ILE A 61 53.605 -77.942 6.257 1.00 11.80 C ATOM 967 CG1 ILE A 61 53.685 -76.853 5.186 1.00 11.56 C ATOM 968 CG2 ILE A 61 52.328 -78.757 6.048 1.00 13.29 C ATOM 969 CD1 ILE A 61 53.941 -77.472 3.810 1.00 11.42 C ATOM 970 H ILE A 61 55.685 -76.965 7.424 1.00 0.00 H ATOM 971 HA ILE A 61 52.814 -76.510 7.659 1.00 0.00 H ATOM 972 HB ILE A 61 54.468 -78.588 6.185 1.00 0.00 H ATOM 973 HG12 ILE A 61 52.753 -76.307 5.163 1.00 0.00 H ATOM 974 HG13 ILE A 61 54.489 -76.174 5.427 1.00 0.00 H ATOM 975 HG21 ILE A 61 52.364 -79.241 5.082 1.00 0.00 H ATOM 976 HG22 ILE A 61 51.480 -78.096 6.085 1.00 0.00 H ATOM 977 HG23 ILE A 61 52.239 -79.506 6.821 1.00 0.00 H ATOM 978 HD11 ILE A 61 54.971 -77.793 3.745 1.00 0.00 H ATOM 979 HD12 ILE A 61 53.744 -76.738 3.042 1.00 0.00 H ATOM 980 HD13 ILE A 61 53.290 -78.323 3.669 1.00 0.00 H ATOM 981 N GLN A 62 52.198 -78.096 9.465 1.00 13.97 N ATOM 982 CA GLN A 62 51.862 -78.937 10.623 1.00 15.52 C ATOM 983 C GLN A 62 50.760 -79.951 10.304 1.00 13.94 C ATOM 984 O GLN A 62 50.130 -79.901 9.247 1.00 12.15 O ATOM 985 CB GLN A 62 51.409 -78.026 11.764 1.00 19.53 C ATOM 986 CG GLN A 62 52.607 -77.236 12.296 1.00 26.38 C ATOM 987 CD GLN A 62 52.162 -76.318 13.429 1.00 30.61 C ATOM 988 OE1 GLN A 62 51.013 -75.876 13.456 1.00 33.23 O ATOM 989 NE2 GLN A 62 53.007 -76.001 14.371 1.00 32.71 N ATOM 990 H GLN A 62 51.583 -77.379 9.209 1.00 0.00 H ATOM 991 HA GLN A 62 52.748 -79.478 10.920 1.00 0.00 H ATOM 992 HB2 GLN A 62 50.659 -77.340 11.398 1.00 0.00 H ATOM 993 HB3 GLN A 62 50.992 -78.624 12.560 1.00 0.00 H ATOM 994 HG2 GLN A 62 53.353 -77.925 12.665 1.00 0.00 H ATOM 995 HG3 GLN A 62 53.029 -76.643 11.499 1.00 0.00 H ATOM 996 HE21 GLN A 62 53.922 -76.351 14.348 1.00 0.00 H ATOM 997 HE22 GLN A 62 52.727 -75.412 15.103 1.00 0.00 H ATOM 998 N LYS A 63 50.570 -80.889 11.233 1.00 11.73 N ATOM 999 CA LYS A 63 49.569 -81.933 11.027 1.00 11.97 C ATOM 1000 C LYS A 63 48.202 -81.353 10.662 1.00 10.41 C ATOM 1001 O LYS A 63 47.781 -80.321 11.185 1.00 9.59 O ATOM 1002 CB LYS A 63 49.402 -82.839 12.250 1.00 13.73 C ATOM 1003 CG LYS A 63 48.985 -81.993 13.453 1.00 16.98 C ATOM 1004 CD LYS A 63 49.060 -82.843 14.723 1.00 20.19 C ATOM 1005 CE LYS A 63 48.423 -82.082 15.887 1.00 23.42 C ATOM 1006 NZ LYS A 63 48.301 -82.988 17.064 1.00 25.97 N ATOM 1007 H LYS A 63 51.133 -80.895 12.032 1.00 0.00 H ATOM 1008 HA LYS A 63 49.903 -82.560 10.211 1.00 0.00 H ATOM 1009 HB2 LYS A 63 48.641 -83.578 12.047 1.00 0.00 H ATOM 1010 HB3 LYS A 63 50.337 -83.334 12.471 1.00 0.00 H ATOM 1011 HG2 LYS A 63 49.650 -81.146 13.546 1.00 0.00 H ATOM 1012 HG3 LYS A 63 47.973 -81.643 13.315 1.00 0.00 H ATOM 1013 HD2 LYS A 63 48.530 -83.771 14.566 1.00 0.00 H ATOM 1014 HD3 LYS A 63 50.093 -83.053 14.956 1.00 0.00 H ATOM 1015 HE2 LYS A 63 49.044 -81.237 16.147 1.00 0.00 H ATOM 1016 HE3 LYS A 63 47.442 -81.733 15.598 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 48.001 -82.441 17.895 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 49.223 -83.433 17.254 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 47.596 -83.725 16.863 1.00 0.00 H ATOM 1020 N GLU A 64 47.535 -82.036 9.737 1.00 10.04 N ATOM 1021 CA GLU A 64 46.220 -81.637 9.235 1.00 10.94 C ATOM 1022 C GLU A 64 46.278 -80.342 8.433 1.00 9.74 C ATOM 1023 O GLU A 64 45.259 -79.674 8.256 1.00 9.42 O ATOM 1024 CB GLU A 64 45.142 -81.491 10.321 1.00 18.31 C ATOM 1025 CG GLU A 64 44.960 -82.820 11.074 1.00 24.16 C ATOM 1026 CD GLU A 64 44.758 -83.986 10.110 1.00 29.00 C ATOM 1027 OE1 GLU A 64 45.747 -84.587 9.722 1.00 31.72 O ATOM 1028 OE2 GLU A 64 43.617 -84.269 9.785 1.00 32.61 O ATOM 1029 H GLU A 64 47.950 -82.842 9.362 1.00 0.00 H ATOM 1030 HA GLU A 64 45.889 -82.366 8.514 1.00 0.00 H ATOM 1031 HB2 GLU A 64 45.442 -80.729 11.028 1.00 0.00 H ATOM 1032 HB3 GLU A 64 44.212 -81.209 9.852 1.00 0.00 H ATOM 1033 HG2 GLU A 64 45.832 -83.004 11.684 1.00 0.00 H ATOM 1034 HG3 GLU A 64 44.104 -82.755 11.730 1.00 0.00 H ATOM 1035 N SER A 65 47.441 -80.026 7.885 1.00 6.85 N ATOM 1036 CA SER A 65 47.584 -78.857 7.029 1.00 6.90 C ATOM 1037 C SER A 65 47.006 -79.194 5.663 1.00 4.72 C ATOM 1038 O SER A 65 47.032 -80.349 5.237 1.00 3.91 O ATOM 1039 CB SER A 65 49.054 -78.479 6.899 1.00 7.28 C ATOM 1040 OG SER A 65 49.510 -77.912 8.120 1.00 10.56 O ATOM 1041 H SER A 65 48.208 -80.616 8.040 1.00 0.00 H ATOM 1042 HA SER A 65 47.035 -78.021 7.437 1.00 0.00 H ATOM 1043 HB2 SER A 65 49.630 -79.364 6.686 1.00 0.00 H ATOM 1044 HB3 SER A 65 49.170 -77.774 6.086 1.00 0.00 H ATOM 1045 HG SER A 65 49.390 -78.565 8.814 1.00 0.00 H ATOM 1046 N THR A 66 46.485 -78.177 4.970 1.00 4.48 N ATOM 1047 CA THR A 66 45.904 -78.366 3.641 1.00 3.80 C ATOM 1048 C THR A 66 46.789 -77.706 2.584 1.00 4.60 C ATOM 1049 O THR A 66 47.089 -76.515 2.656 1.00 5.33 O ATOM 1050 CB THR A 66 44.504 -77.750 3.582 1.00 2.85 C ATOM 1051 OG1 THR A 66 43.672 -78.376 4.548 1.00 2.15 O ATOM 1052 CG2 THR A 66 43.909 -77.953 2.187 1.00 3.40 C ATOM 1053 H THR A 66 46.496 -77.278 5.356 1.00 0.00 H ATOM 1054 HA THR A 66 45.832 -79.426 3.415 1.00 0.00 H ATOM 1055 HB THR A 66 44.569 -76.692 3.789 1.00 0.00 H ATOM 1056 HG1 THR A 66 44.126 -78.349 5.393 1.00 0.00 H ATOM 1057 HG21 THR A 66 42.848 -77.755 2.217 1.00 0.00 H ATOM 1058 HG22 THR A 66 44.077 -78.972 1.869 1.00 0.00 H ATOM 1059 HG23 THR A 66 44.382 -77.276 1.492 1.00 0.00 H ATOM 1060 N LEU A 67 47.167 -78.499 1.586 1.00 4.17 N ATOM 1061 CA LEU A 67 47.983 -78.034 0.466 1.00 3.85 C ATOM 1062 C LEU A 67 47.064 -77.877 -0.739 1.00 3.80 C ATOM 1063 O LEU A 67 46.001 -78.494 -0.813 1.00 5.54 O ATOM 1064 CB LEU A 67 49.079 -79.077 0.160 1.00 7.18 C ATOM 1065 CG LEU A 67 50.360 -78.761 0.932 1.00 9.67 C ATOM 1066 CD1 LEU A 67 50.082 -78.750 2.437 1.00 8.12 C ATOM 1067 CD2 LEU A 67 51.423 -79.819 0.614 1.00 11.66 C ATOM 1068 H LEU A 67 46.861 -79.428 1.576 1.00 0.00 H ATOM 1069 HA LEU A 67 48.426 -77.077 0.705 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.726 -80.052 0.455 1.00 0.00 H ATOM 1071 HB3 LEU A 67 49.298 -79.083 -0.899 1.00 0.00 H ATOM 1072 HG LEU A 67 50.718 -77.801 0.622 1.00 0.00 H ATOM 1073 HD11 LEU A 67 51.002 -78.558 2.970 1.00 0.00 H ATOM 1074 HD12 LEU A 67 49.686 -79.709 2.737 1.00 0.00 H ATOM 1075 HD13 LEU A 67 49.368 -77.978 2.667 1.00 0.00 H ATOM 1076 HD21 LEU A 67 50.972 -80.799 0.617 1.00 0.00 H ATOM 1077 HD22 LEU A 67 52.207 -79.780 1.357 1.00 0.00 H ATOM 1078 HD23 LEU A 67 51.845 -79.620 -0.361 1.00 0.00 H ATOM 1079 N HIS A 68 47.493 -77.046 -1.693 1.00 2.94 N ATOM 1080 CA HIS A 68 46.730 -76.804 -2.915 1.00 4.17 C ATOM 1081 C HIS A 68 47.534 -77.297 -4.114 1.00 5.32 C ATOM 1082 O HIS A 68 48.719 -76.985 -4.248 1.00 7.70 O ATOM 1083 CB HIS A 68 46.448 -75.307 -3.064 1.00 5.57 C ATOM 1084 CG HIS A 68 45.499 -74.862 -1.986 1.00 9.95 C ATOM 1085 ND1 HIS A 68 45.943 -74.404 -0.756 1.00 13.74 N ATOM 1086 CD2 HIS A 68 44.128 -74.793 -1.940 1.00 12.79 C ATOM 1087 CE1 HIS A 68 44.859 -74.082 -0.027 1.00 14.75 C ATOM 1088 NE2 HIS A 68 43.726 -74.300 -0.702 1.00 16.30 N ATOM 1089 H HIS A 68 48.348 -76.586 -1.581 1.00 0.00 H ATOM 1090 HA HIS A 68 45.794 -77.345 -2.870 1.00 0.00 H ATOM 1091 HB2 HIS A 68 47.375 -74.759 -2.973 1.00 0.00 H ATOM 1092 HB3 HIS A 68 46.015 -75.116 -4.034 1.00 0.00 H ATOM 1093 HD1 HIS A 68 46.877 -74.331 -0.468 1.00 0.00 H ATOM 1094 HD2 HIS A 68 43.463 -75.075 -2.743 1.00 0.00 H ATOM 1095 HE1 HIS A 68 44.899 -73.695 0.980 1.00 0.00 H ATOM 1096 N LEU A 69 46.884 -78.069 -4.984 1.00 5.29 N ATOM 1097 CA LEU A 69 47.535 -78.613 -6.179 1.00 3.97 C ATOM 1098 C LEU A 69 47.060 -77.843 -7.410 1.00 5.07 C ATOM 1099 O LEU A 69 45.860 -77.652 -7.604 1.00 4.34 O ATOM 1100 CB LEU A 69 47.164 -80.101 -6.339 1.00 6.08 C ATOM 1101 CG LEU A 69 47.818 -80.731 -7.578 1.00 7.37 C ATOM 1102 CD1 LEU A 69 49.317 -80.926 -7.353 1.00 6.87 C ATOM 1103 CD2 LEU A 69 47.170 -82.093 -7.846 1.00 9.96 C ATOM 1104 H LEU A 69 45.944 -78.282 -4.820 1.00 0.00 H ATOM 1105 HA LEU A 69 48.606 -78.509 -6.098 1.00 0.00 H ATOM 1106 HB2 LEU A 69 47.483 -80.638 -5.459 1.00 0.00 H ATOM 1107 HB3 LEU A 69 46.091 -80.185 -6.428 1.00 0.00 H ATOM 1108 HG LEU A 69 47.666 -80.095 -8.429 1.00 0.00 H ATOM 1109 HD11 LEU A 69 49.706 -81.583 -8.111 1.00 0.00 H ATOM 1110 HD12 LEU A 69 49.484 -81.366 -6.382 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.821 -79.974 -7.413 1.00 0.00 H ATOM 1112 HD21 LEU A 69 47.372 -82.757 -7.019 1.00 0.00 H ATOM 1113 HD22 LEU A 69 47.578 -82.514 -8.753 1.00 0.00 H ATOM 1114 HD23 LEU A 69 46.103 -81.969 -7.956 1.00 0.00 H ATOM 1115 N VAL A 70 48.013 -77.414 -8.260 1.00 4.29 N ATOM 1116 CA VAL A 70 47.733 -76.683 -9.496 1.00 6.26 C ATOM 1117 C VAL A 70 48.315 -77.484 -10.655 1.00 9.22 C ATOM 1118 O VAL A 70 49.438 -77.979 -10.593 1.00 9.36 O ATOM 1119 CB VAL A 70 48.377 -75.291 -9.414 1.00 8.69 C ATOM 1120 CG1 VAL A 70 48.673 -74.714 -10.809 1.00 9.76 C ATOM 1121 CG2 VAL A 70 47.459 -74.329 -8.677 1.00 8.54 C ATOM 1122 H VAL A 70 48.944 -77.606 -8.058 1.00 0.00 H ATOM 1123 HA VAL A 70 46.672 -76.599 -9.629 1.00 0.00 H ATOM 1124 HB VAL A 70 49.275 -75.384 -8.846 1.00 0.00 H ATOM 1125 HG11 VAL A 70 49.485 -75.257 -11.266 1.00 0.00 H ATOM 1126 HG12 VAL A 70 48.945 -73.673 -10.717 1.00 0.00 H ATOM 1127 HG13 VAL A 70 47.791 -74.801 -11.427 1.00 0.00 H ATOM 1128 HG21 VAL A 70 46.566 -74.165 -9.257 1.00 0.00 H ATOM 1129 HG22 VAL A 70 47.981 -73.392 -8.537 1.00 0.00 H ATOM 1130 HG23 VAL A 70 47.203 -74.746 -7.717 1.00 0.00 H ATOM 1131 N LEU A 71 47.527 -77.593 -11.708 1.00 12.71 N ATOM 1132 CA LEU A 71 47.930 -78.321 -12.913 1.00 16.06 C ATOM 1133 C LEU A 71 48.406 -77.346 -13.985 1.00 18.09 C ATOM 1134 O LEU A 71 47.722 -76.372 -14.298 1.00 19.26 O ATOM 1135 CB LEU A 71 46.746 -79.128 -13.452 1.00 17.10 C ATOM 1136 CG LEU A 71 46.270 -80.133 -12.394 1.00 19.37 C ATOM 1137 CD1 LEU A 71 44.976 -80.795 -12.878 1.00 17.51 C ATOM 1138 CD2 LEU A 71 47.347 -81.211 -12.160 1.00 19.57 C ATOM 1139 H LEU A 71 46.654 -77.160 -11.679 1.00 0.00 H ATOM 1140 HA LEU A 71 48.738 -78.999 -12.675 1.00 0.00 H ATOM 1141 HB2 LEU A 71 45.937 -78.453 -13.693 1.00 0.00 H ATOM 1142 HB3 LEU A 71 47.047 -79.658 -14.343 1.00 0.00 H ATOM 1143 HG LEU A 71 46.077 -79.610 -11.468 1.00 0.00 H ATOM 1144 HD11 LEU A 71 44.166 -80.083 -12.826 1.00 0.00 H ATOM 1145 HD12 LEU A 71 44.749 -81.644 -12.250 1.00 0.00 H ATOM 1146 HD13 LEU A 71 45.100 -81.126 -13.899 1.00 0.00 H ATOM 1147 HD21 LEU A 71 48.072 -80.845 -11.447 1.00 0.00 H ATOM 1148 HD22 LEU A 71 47.844 -81.443 -13.090 1.00 0.00 H ATOM 1149 HD23 LEU A 71 46.887 -82.107 -11.768 1.00 0.00 H ATOM 1150 N ARG A 72 49.580 -77.617 -14.552 1.00 21.47 N ATOM 1151 CA ARG A 72 50.142 -76.761 -15.598 1.00 25.83 C ATOM 1152 C ARG A 72 50.005 -77.440 -16.958 1.00 27.74 C ATOM 1153 O ARG A 72 50.982 -77.944 -17.512 1.00 30.65 O ATOM 1154 CB ARG A 72 51.618 -76.502 -15.301 1.00 28.49 C ATOM 1155 CG ARG A 72 52.161 -75.466 -16.284 1.00 31.79 C ATOM 1156 CD ARG A 72 53.635 -75.212 -15.980 1.00 34.05 C ATOM 1157 NE ARG A 72 54.129 -74.087 -16.766 1.00 35.08 N ATOM 1158 CZ ARG A 72 55.290 -73.506 -16.479 1.00 34.67 C ATOM 1159 NH1 ARG A 72 56.313 -74.231 -16.118 1.00 35.02 N ATOM 1160 NH2 ARG A 72 55.406 -72.209 -16.560 1.00 34.97 N ATOM 1161 H ARG A 72 50.078 -78.410 -14.264 1.00 0.00 H ATOM 1162 HA ARG A 72 49.622 -75.815 -15.620 1.00 0.00 H ATOM 1163 HB2 ARG A 72 51.722 -76.132 -14.291 1.00 0.00 H ATOM 1164 HB3 ARG A 72 52.173 -77.422 -15.407 1.00 0.00 H ATOM 1165 HG2 ARG A 72 52.057 -75.837 -17.293 1.00 0.00 H ATOM 1166 HG3 ARG A 72 51.609 -74.544 -16.179 1.00 0.00 H ATOM 1167 HD2 ARG A 72 53.747 -74.989 -14.930 1.00 0.00 H ATOM 1168 HD3 ARG A 72 54.205 -76.098 -16.219 1.00 0.00 H ATOM 1169 HE ARG A 72 53.596 -73.754 -17.517 1.00 0.00 H ATOM 1170 HH11 ARG A 72 56.224 -75.225 -16.057 1.00 0.00 H ATOM 1171 HH12 ARG A 72 57.185 -73.793 -15.903 1.00 0.00 H ATOM 1172 HH21 ARG A 72 54.622 -71.653 -16.837 1.00 0.00 H ATOM 1173 HH22 ARG A 72 56.278 -71.770 -16.344 1.00 0.00 H ATOM 1174 N LEU A 73 48.779 -77.455 -17.491 0.45 28.93 N ATOM 1175 CA LEU A 73 48.510 -78.083 -18.790 0.45 30.76 C ATOM 1176 C LEU A 73 47.838 -77.086 -19.729 0.45 32.18 C ATOM 1177 O LEU A 73 47.247 -77.455 -20.743 0.45 32.31 O ATOM 1178 CB LEU A 73 47.610 -79.314 -18.595 0.45 30.53 C ATOM 1179 CG LEU A 73 47.722 -80.264 -19.810 0.45 30.16 C ATOM 1180 CD1 LEU A 73 48.897 -81.230 -19.614 0.45 29.57 C ATOM 1181 CD2 LEU A 73 46.430 -81.078 -19.954 0.45 29.11 C ATOM 1182 H LEU A 73 48.040 -77.041 -16.999 1.00 0.00 H ATOM 1183 HA LEU A 73 49.439 -78.390 -19.237 1.00 0.00 H ATOM 1184 HB2 LEU A 73 47.911 -79.834 -17.696 1.00 0.00 H ATOM 1185 HB3 LEU A 73 46.584 -78.987 -18.486 1.00 0.00 H ATOM 1186 HG LEU A 73 47.884 -79.690 -20.710 1.00 0.00 H ATOM 1187 HD11 LEU A 73 48.933 -81.925 -20.441 1.00 0.00 H ATOM 1188 HD12 LEU A 73 48.764 -81.777 -18.692 1.00 0.00 H ATOM 1189 HD13 LEU A 73 49.821 -80.673 -19.573 1.00 0.00 H ATOM 1190 HD21 LEU A 73 46.589 -81.886 -20.652 1.00 0.00 H ATOM 1191 HD22 LEU A 73 45.640 -80.437 -20.318 1.00 0.00 H ATOM 1192 HD23 LEU A 73 46.150 -81.482 -18.992 1.00 0.00 H ATOM 1193 N ARG A 74 47.937 -75.819 -19.368 0.45 33.82 N ATOM 1194 CA ARG A 74 47.346 -74.733 -20.153 0.45 35.33 C ATOM 1195 C ARG A 74 48.152 -73.449 -19.978 0.45 36.22 C ATOM 1196 O ARG A 74 48.896 -73.299 -19.009 0.45 36.70 O ATOM 1197 CB ARG A 74 45.896 -74.486 -19.705 0.45 36.91 C ATOM 1198 CG ARG A 74 44.997 -75.652 -20.134 0.45 38.62 C ATOM 1199 CD ARG A 74 43.561 -75.386 -19.678 0.45 39.75 C ATOM 1200 NE ARG A 74 43.507 -75.276 -18.223 0.45 41.13 N ATOM 1201 CZ ARG A 74 43.425 -76.362 -17.457 0.45 41.91 C ATOM 1202 NH1 ARG A 74 42.305 -77.028 -17.386 0.45 41.93 N ATOM 1203 NH2 ARG A 74 44.466 -76.766 -16.782 0.45 42.75 N ATOM 1204 H ARG A 74 48.425 -75.606 -18.548 1.00 0.00 H ATOM 1205 HA ARG A 74 47.346 -75.008 -21.198 1.00 0.00 H ATOM 1206 HB2 ARG A 74 45.868 -74.392 -18.629 1.00 0.00 H ATOM 1207 HB3 ARG A 74 45.534 -73.572 -20.152 1.00 0.00 H ATOM 1208 HG2 ARG A 74 45.021 -75.749 -21.209 1.00 0.00 H ATOM 1209 HG3 ARG A 74 45.344 -76.565 -19.682 1.00 0.00 H ATOM 1210 HD2 ARG A 74 43.212 -74.464 -20.117 1.00 0.00 H ATOM 1211 HD3 ARG A 74 42.926 -76.199 -20.004 1.00 0.00 H ATOM 1212 HE ARG A 74 43.530 -74.390 -17.804 1.00 0.00 H ATOM 1213 HH11 ARG A 74 41.507 -76.723 -17.907 1.00 0.00 H ATOM 1214 HH12 ARG A 74 42.244 -77.844 -16.812 1.00 0.00 H ATOM 1215 HH21 ARG A 74 45.326 -76.260 -16.840 1.00 0.00 H ATOM 1216 HH22 ARG A 74 44.403 -77.583 -16.209 1.00 0.00 H ATOM 1217 N GLY A 75 47.996 -72.524 -20.919 0.25 36.31 N ATOM 1218 CA GLY A 75 48.711 -71.253 -20.856 0.25 36.07 C ATOM 1219 C GLY A 75 48.336 -70.471 -19.604 0.25 36.16 C ATOM 1220 O GLY A 75 49.201 -69.924 -18.919 0.25 36.26 O ATOM 1221 H GLY A 75 47.387 -72.697 -21.668 1.00 0.00 H ATOM 1222 HA2 GLY A 75 49.775 -71.446 -20.849 1.00 0.00 H ATOM 1223 HA3 GLY A 75 48.464 -70.664 -21.726 1.00 0.00 H ATOM 1224 N GLY A 76 47.041 -70.419 -19.312 0.25 36.05 N ATOM 1225 CA GLY A 76 46.562 -69.696 -18.140 0.25 36.19 C ATOM 1226 C GLY A 76 45.064 -69.904 -17.948 0.25 36.20 C ATOM 1227 O GLY A 76 44.388 -70.141 -18.935 1.00 0.00 O ATOM 1228 OXT GLY A 76 44.615 -69.821 -16.817 1.00 0.00 O ATOM 1229 H GLY A 76 46.397 -70.872 -19.896 1.00 0.00 H ATOM 1230 HA2 GLY A 76 47.087 -70.052 -17.265 1.00 0.00 H ATOM 1231 HA3 GLY A 76 46.758 -68.642 -18.268 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MODEL 9 ATOM 1 N MET A 1 55.070 -87.882 9.224 1.00 9.67 N ATOM 2 CA MET A 1 53.685 -87.417 9.516 1.00 10.38 C ATOM 3 C MET A 1 52.823 -87.562 8.269 1.00 9.62 C ATOM 4 O MET A 1 53.330 -87.557 7.147 1.00 9.62 O ATOM 5 CB MET A 1 53.722 -85.953 9.962 1.00 13.77 C ATOM 6 CG MET A 1 54.376 -85.095 8.879 1.00 16.29 C ATOM 7 SD MET A 1 54.661 -83.429 9.532 1.00 17.17 S ATOM 8 CE MET A 1 54.358 -82.517 7.998 1.00 16.11 C ATOM 9 H1 MET A 1 55.134 -88.181 8.231 1.00 0.00 H ATOM 10 H2 MET A 1 55.303 -88.684 9.845 1.00 0.00 H ATOM 11 H3 MET A 1 55.740 -87.106 9.394 1.00 0.00 H ATOM 12 HA MET A 1 53.266 -88.021 10.308 1.00 0.00 H ATOM 13 HB2 MET A 1 52.714 -85.605 10.136 1.00 0.00 H ATOM 14 HB3 MET A 1 54.291 -85.870 10.874 1.00 0.00 H ATOM 15 HG2 MET A 1 55.321 -85.535 8.595 1.00 0.00 H ATOM 16 HG3 MET A 1 53.730 -85.039 8.016 1.00 0.00 H ATOM 17 HE1 MET A 1 55.067 -82.835 7.246 1.00 0.00 H ATOM 18 HE2 MET A 1 54.475 -81.460 8.177 1.00 0.00 H ATOM 19 HE3 MET A 1 53.351 -82.714 7.658 1.00 0.00 H ATOM 20 N GLN A 2 51.516 -87.697 8.473 1.00 9.27 N ATOM 21 CA GLN A 2 50.577 -87.852 7.362 1.00 9.07 C ATOM 22 C GLN A 2 49.916 -86.521 7.030 1.00 8.72 C ATOM 23 O GLN A 2 49.541 -85.752 7.918 1.00 8.22 O ATOM 24 CB GLN A 2 49.494 -88.866 7.738 1.00 14.46 C ATOM 25 CG GLN A 2 50.103 -90.267 7.802 1.00 17.01 C ATOM 26 CD GLN A 2 49.052 -91.271 8.264 1.00 20.10 C ATOM 27 OE1 GLN A 2 48.126 -90.910 8.990 1.00 21.89 O ATOM 28 NE2 GLN A 2 49.141 -92.516 7.886 1.00 19.49 N ATOM 29 H GLN A 2 51.181 -87.706 9.394 1.00 0.00 H ATOM 30 HA GLN A 2 51.111 -88.225 6.499 1.00 0.00 H ATOM 31 HB2 GLN A 2 49.081 -88.608 8.703 1.00 0.00 H ATOM 32 HB3 GLN A 2 48.711 -88.850 6.995 1.00 0.00 H ATOM 33 HG2 GLN A 2 50.457 -90.546 6.820 1.00 0.00 H ATOM 34 HG3 GLN A 2 50.930 -90.269 8.496 1.00 0.00 H ATOM 35 HE21 GLN A 2 49.881 -92.801 7.309 1.00 0.00 H ATOM 36 HE22 GLN A 2 48.469 -93.166 8.178 1.00 0.00 H ATOM 37 N ILE A 3 49.748 -86.281 5.726 1.00 5.87 N ATOM 38 CA ILE A 3 49.097 -85.072 5.231 1.00 5.07 C ATOM 39 C ILE A 3 48.022 -85.465 4.217 1.00 4.01 C ATOM 40 O ILE A 3 47.979 -86.608 3.759 1.00 4.61 O ATOM 41 CB ILE A 3 50.119 -84.104 4.616 1.00 6.55 C ATOM 42 CG1 ILE A 3 50.799 -84.714 3.385 1.00 4.72 C ATOM 43 CG2 ILE A 3 51.188 -83.768 5.662 1.00 5.58 C ATOM 44 CD1 ILE A 3 51.524 -83.604 2.623 1.00 10.83 C ATOM 45 H ILE A 3 50.043 -86.949 5.076 1.00 0.00 H ATOM 46 HA ILE A 3 48.606 -84.565 6.052 1.00 0.00 H ATOM 47 HB ILE A 3 49.607 -83.194 4.336 1.00 0.00 H ATOM 48 HG12 ILE A 3 51.511 -85.464 3.698 1.00 0.00 H ATOM 49 HG13 ILE A 3 50.063 -85.163 2.738 1.00 0.00 H ATOM 50 HG21 ILE A 3 51.981 -83.201 5.198 1.00 0.00 H ATOM 51 HG22 ILE A 3 51.592 -84.682 6.072 1.00 0.00 H ATOM 52 HG23 ILE A 3 50.744 -83.184 6.456 1.00 0.00 H ATOM 53 HD11 ILE A 3 51.979 -84.012 1.734 1.00 0.00 H ATOM 54 HD12 ILE A 3 52.286 -83.173 3.255 1.00 0.00 H ATOM 55 HD13 ILE A 3 50.814 -82.838 2.347 1.00 0.00 H ATOM 56 N PHE A 4 47.160 -84.505 3.865 1.00 4.55 N ATOM 57 CA PHE A 4 46.087 -84.763 2.892 1.00 4.68 C ATOM 58 C PHE A 4 46.148 -83.780 1.727 1.00 5.30 C ATOM 59 O PHE A 4 46.349 -82.592 1.928 1.00 5.58 O ATOM 60 CB PHE A 4 44.729 -84.623 3.580 1.00 4.83 C ATOM 61 CG PHE A 4 44.604 -85.649 4.679 1.00 7.97 C ATOM 62 CD1 PHE A 4 44.169 -86.944 4.376 1.00 6.69 C ATOM 63 CD2 PHE A 4 44.917 -85.307 6.000 1.00 8.34 C ATOM 64 CE1 PHE A 4 44.047 -87.898 5.393 1.00 9.10 C ATOM 65 CE2 PHE A 4 44.796 -86.262 7.018 1.00 10.61 C ATOM 66 CZ PHE A 4 44.361 -87.557 6.714 1.00 8.90 C ATOM 67 H PHE A 4 47.261 -83.607 4.228 1.00 0.00 H ATOM 68 HA PHE A 4 46.179 -85.768 2.508 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.638 -83.634 3.999 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.944 -84.772 2.860 1.00 0.00 H ATOM 71 HD1 PHE A 4 43.927 -87.207 3.357 1.00 0.00 H ATOM 72 HD2 PHE A 4 45.253 -84.308 6.234 1.00 0.00 H ATOM 73 HE1 PHE A 4 43.711 -88.897 5.159 1.00 0.00 H ATOM 74 HE2 PHE A 4 45.037 -85.999 8.037 1.00 0.00 H ATOM 75 HZ PHE A 4 44.266 -88.293 7.499 1.00 0.00 H ATOM 76 N VAL A 5 45.922 -84.280 0.506 1.00 4.44 N ATOM 77 CA VAL A 5 45.897 -83.421 -0.687 1.00 3.87 C ATOM 78 C VAL A 5 44.535 -83.570 -1.360 1.00 4.93 C ATOM 79 O VAL A 5 44.135 -84.675 -1.717 1.00 6.84 O ATOM 80 CB VAL A 5 46.996 -83.809 -1.684 1.00 2.99 C ATOM 81 CG1 VAL A 5 46.969 -82.824 -2.862 1.00 5.28 C ATOM 82 CG2 VAL A 5 48.369 -83.728 -1.004 1.00 9.13 C ATOM 83 H VAL A 5 45.731 -85.234 0.404 1.00 0.00 H ATOM 84 HA VAL A 5 46.040 -82.387 -0.397 1.00 0.00 H ATOM 85 HB VAL A 5 46.822 -84.813 -2.044 1.00 0.00 H ATOM 86 HG11 VAL A 5 46.062 -82.967 -3.433 1.00 0.00 H ATOM 87 HG12 VAL A 5 47.824 -82.997 -3.499 1.00 0.00 H ATOM 88 HG13 VAL A 5 47.000 -81.812 -2.486 1.00 0.00 H ATOM 89 HG21 VAL A 5 48.312 -84.176 -0.024 1.00 0.00 H ATOM 90 HG22 VAL A 5 48.667 -82.691 -0.907 1.00 0.00 H ATOM 91 HG23 VAL A 5 49.097 -84.256 -1.600 1.00 0.00 H ATOM 92 N LYS A 6 43.833 -82.455 -1.559 1.00 6.04 N ATOM 93 CA LYS A 6 42.523 -82.494 -2.223 1.00 6.12 C ATOM 94 C LYS A 6 42.655 -82.089 -3.690 1.00 6.57 C ATOM 95 O LYS A 6 43.430 -81.194 -4.032 1.00 5.76 O ATOM 96 CB LYS A 6 41.518 -81.564 -1.515 1.00 7.45 C ATOM 97 CG LYS A 6 40.793 -82.331 -0.401 1.00 11.12 C ATOM 98 CD LYS A 6 39.802 -81.403 0.291 1.00 14.54 C ATOM 99 CE LYS A 6 39.064 -82.169 1.391 1.00 18.84 C ATOM 100 NZ LYS A 6 38.150 -81.241 2.115 1.00 20.55 N ATOM 101 H LYS A 6 44.206 -81.595 -1.277 1.00 0.00 H ATOM 102 HA LYS A 6 42.142 -83.505 -2.193 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.051 -80.730 -1.081 1.00 0.00 H ATOM 104 HB3 LYS A 6 40.798 -81.197 -2.234 1.00 0.00 H ATOM 105 HG2 LYS A 6 40.261 -83.166 -0.832 1.00 0.00 H ATOM 106 HG3 LYS A 6 41.509 -82.691 0.322 1.00 0.00 H ATOM 107 HD2 LYS A 6 40.336 -80.572 0.725 1.00 0.00 H ATOM 108 HD3 LYS A 6 39.092 -81.039 -0.434 1.00 0.00 H ATOM 109 HE2 LYS A 6 38.489 -82.969 0.948 1.00 0.00 H ATOM 110 HE3 LYS A 6 39.781 -82.582 2.084 1.00 0.00 H ATOM 111 HZ1 LYS A 6 38.218 -80.292 1.698 1.00 0.00 H ATOM 112 HZ2 LYS A 6 38.423 -81.201 3.119 1.00 0.00 H ATOM 113 HZ3 LYS A 6 37.172 -81.584 2.034 1.00 0.00 H ATOM 114 N THR A 7 41.877 -82.756 -4.557 1.00 7.41 N ATOM 115 CA THR A 7 41.895 -82.460 -5.989 1.00 7.48 C ATOM 116 C THR A 7 40.680 -81.625 -6.387 1.00 8.75 C ATOM 117 O THR A 7 39.711 -81.483 -5.641 1.00 8.58 O ATOM 118 CB THR A 7 41.898 -83.749 -6.810 1.00 9.61 C ATOM 119 OG1 THR A 7 40.634 -84.386 -6.709 1.00 11.78 O ATOM 120 CG2 THR A 7 42.996 -84.696 -6.320 1.00 9.17 C ATOM 121 H THR A 7 41.277 -83.450 -4.223 1.00 0.00 H ATOM 122 HA THR A 7 42.796 -81.904 -6.212 1.00 0.00 H ATOM 123 HB THR A 7 42.105 -83.510 -7.844 1.00 0.00 H ATOM 124 HG1 THR A 7 40.377 -84.388 -5.784 1.00 0.00 H ATOM 125 HG21 THR A 7 43.905 -84.137 -6.151 1.00 0.00 H ATOM 126 HG22 THR A 7 43.174 -85.456 -7.065 1.00 0.00 H ATOM 127 HG23 THR A 7 42.683 -85.161 -5.397 1.00 0.00 H ATOM 128 N LEU A 8 40.781 -81.089 -7.576 1.00 9.84 N ATOM 129 CA LEU A 8 39.715 -80.252 -8.126 1.00 14.15 C ATOM 130 C LEU A 8 38.427 -81.046 -8.328 1.00 17.37 C ATOM 131 O LEU A 8 37.353 -80.457 -8.456 1.00 17.01 O ATOM 132 CB LEU A 8 40.143 -79.661 -9.473 1.00 16.63 C ATOM 133 CG LEU A 8 41.410 -78.821 -9.300 1.00 18.88 C ATOM 134 CD1 LEU A 8 41.843 -78.273 -10.664 1.00 19.31 C ATOM 135 CD2 LEU A 8 41.155 -77.651 -8.329 1.00 18.59 C ATOM 136 H LEU A 8 41.611 -81.245 -8.111 1.00 0.00 H ATOM 137 HA LEU A 8 39.515 -79.447 -7.440 1.00 0.00 H ATOM 138 HB2 LEU A 8 40.336 -80.462 -10.171 1.00 0.00 H ATOM 139 HB3 LEU A 8 39.350 -79.035 -9.856 1.00 0.00 H ATOM 140 HG LEU A 8 42.188 -79.452 -8.907 1.00 0.00 H ATOM 141 HD11 LEU A 8 42.702 -77.630 -10.537 1.00 0.00 H ATOM 142 HD12 LEU A 8 41.032 -77.708 -11.098 1.00 0.00 H ATOM 143 HD13 LEU A 8 42.101 -79.094 -11.317 1.00 0.00 H ATOM 144 HD21 LEU A 8 41.845 -76.845 -8.537 1.00 0.00 H ATOM 145 HD22 LEU A 8 41.302 -77.988 -7.314 1.00 0.00 H ATOM 146 HD23 LEU A 8 40.141 -77.293 -8.446 1.00 0.00 H ATOM 147 N THR A 9 38.524 -82.379 -8.378 1.00 18.33 N ATOM 148 CA THR A 9 37.332 -83.210 -8.593 1.00 19.24 C ATOM 149 C THR A 9 36.713 -83.680 -7.278 1.00 19.48 C ATOM 150 O THR A 9 35.722 -84.410 -7.277 1.00 23.14 O ATOM 151 CB THR A 9 37.641 -84.396 -9.511 1.00 18.97 C ATOM 152 OG1 THR A 9 38.536 -85.278 -8.849 1.00 20.24 O ATOM 153 CG2 THR A 9 38.284 -83.896 -10.804 1.00 19.70 C ATOM 154 H THR A 9 39.399 -82.807 -8.279 1.00 0.00 H ATOM 155 HA THR A 9 36.571 -82.598 -9.058 1.00 0.00 H ATOM 156 HB THR A 9 36.727 -84.922 -9.741 1.00 0.00 H ATOM 157 HG1 THR A 9 38.048 -85.734 -8.160 1.00 0.00 H ATOM 158 HG21 THR A 9 37.665 -83.124 -11.238 1.00 0.00 H ATOM 159 HG22 THR A 9 38.377 -84.717 -11.500 1.00 0.00 H ATOM 160 HG23 THR A 9 39.262 -83.494 -10.588 1.00 0.00 H ATOM 161 N GLY A 10 37.270 -83.217 -6.159 1.00 19.43 N ATOM 162 CA GLY A 10 36.725 -83.557 -4.843 1.00 18.74 C ATOM 163 C GLY A 10 37.339 -84.815 -4.233 1.00 17.62 C ATOM 164 O GLY A 10 36.815 -85.368 -3.266 1.00 19.74 O ATOM 165 H GLY A 10 38.036 -82.608 -6.218 1.00 0.00 H ATOM 166 HA2 GLY A 10 36.908 -82.734 -4.168 1.00 0.00 H ATOM 167 HA3 GLY A 10 35.657 -83.700 -4.934 1.00 0.00 H ATOM 168 N LYS A 11 38.456 -85.256 -4.803 1.00 13.56 N ATOM 169 CA LYS A 11 39.123 -86.453 -4.286 1.00 11.91 C ATOM 170 C LYS A 11 40.144 -86.061 -3.221 1.00 10.18 C ATOM 171 O LYS A 11 40.809 -85.039 -3.361 1.00 9.10 O ATOM 172 CB LYS A 11 39.855 -87.191 -5.410 1.00 13.43 C ATOM 173 CG LYS A 11 40.327 -88.559 -4.914 1.00 16.69 C ATOM 174 CD LYS A 11 41.056 -89.286 -6.047 1.00 17.92 C ATOM 175 CE LYS A 11 41.456 -90.688 -5.584 1.00 20.81 C ATOM 176 NZ LYS A 11 40.230 -91.514 -5.386 1.00 21.93 N ATOM 177 H LYS A 11 38.850 -84.772 -5.560 1.00 0.00 H ATOM 178 HA LYS A 11 38.375 -87.115 -3.870 1.00 0.00 H ATOM 179 HB2 LYS A 11 39.192 -87.313 -6.254 1.00 0.00 H ATOM 180 HB3 LYS A 11 40.710 -86.609 -5.720 1.00 0.00 H ATOM 181 HG2 LYS A 11 40.999 -88.427 -4.078 1.00 0.00 H ATOM 182 HG3 LYS A 11 39.476 -89.145 -4.604 1.00 0.00 H ATOM 183 HD2 LYS A 11 40.403 -89.361 -6.904 1.00 0.00 H ATOM 184 HD3 LYS A 11 41.943 -88.732 -6.318 1.00 0.00 H ATOM 185 HE2 LYS A 11 42.084 -91.149 -6.332 1.00 0.00 H ATOM 186 HE3 LYS A 11 41.998 -90.618 -4.652 1.00 0.00 H ATOM 187 HZ1 LYS A 11 40.247 -91.940 -4.439 1.00 0.00 H ATOM 188 HZ2 LYS A 11 40.200 -92.266 -6.105 1.00 0.00 H ATOM 189 HZ3 LYS A 11 39.387 -90.912 -5.478 1.00 0.00 H ATOM 190 N THR A 12 40.296 -86.880 -2.174 1.00 9.63 N ATOM 191 CA THR A 12 41.289 -86.582 -1.125 1.00 9.85 C ATOM 192 C THR A 12 42.336 -87.694 -1.105 1.00 11.66 C ATOM 193 O THR A 12 41.990 -88.870 -0.998 1.00 12.33 O ATOM 194 CB THR A 12 40.616 -86.471 0.249 1.00 10.85 C ATOM 195 OG1 THR A 12 39.652 -85.427 0.216 1.00 10.91 O ATOM 196 CG2 THR A 12 41.681 -86.137 1.299 1.00 9.63 C ATOM 197 H THR A 12 39.758 -87.696 -2.115 1.00 0.00 H ATOM 198 HA THR A 12 41.778 -85.642 -1.354 1.00 0.00 H ATOM 199 HB THR A 12 40.139 -87.405 0.500 1.00 0.00 H ATOM 200 HG1 THR A 12 39.618 -85.082 -0.679 1.00 0.00 H ATOM 201 HG21 THR A 12 42.228 -85.257 0.993 1.00 0.00 H ATOM 202 HG22 THR A 12 42.363 -86.967 1.399 1.00 0.00 H ATOM 203 HG23 THR A 12 41.203 -85.949 2.250 1.00 0.00 H ATOM 204 N ILE A 13 43.618 -87.323 -1.182 1.00 10.42 N ATOM 205 CA ILE A 13 44.703 -88.313 -1.143 1.00 11.84 C ATOM 206 C ILE A 13 45.484 -88.173 0.161 1.00 10.55 C ATOM 207 O ILE A 13 45.775 -87.063 0.603 1.00 11.92 O ATOM 208 CB ILE A 13 45.692 -88.129 -2.313 1.00 14.86 C ATOM 209 CG1 ILE A 13 44.924 -87.730 -3.574 1.00 14.87 C ATOM 210 CG2 ILE A 13 46.443 -89.440 -2.568 1.00 17.08 C ATOM 211 CD1 ILE A 13 45.875 -87.688 -4.773 1.00 16.46 C ATOM 212 H ILE A 13 43.839 -86.371 -1.259 1.00 0.00 H ATOM 213 HA ILE A 13 44.284 -89.310 -1.178 1.00 0.00 H ATOM 214 HB ILE A 13 46.406 -87.353 -2.071 1.00 0.00 H ATOM 215 HG12 ILE A 13 44.139 -88.447 -3.761 1.00 0.00 H ATOM 216 HG13 ILE A 13 44.491 -86.750 -3.432 1.00 0.00 H ATOM 217 HG21 ILE A 13 45.788 -90.140 -3.066 1.00 0.00 H ATOM 218 HG22 ILE A 13 46.766 -89.858 -1.627 1.00 0.00 H ATOM 219 HG23 ILE A 13 47.304 -89.247 -3.191 1.00 0.00 H ATOM 220 HD11 ILE A 13 45.385 -87.204 -5.605 1.00 0.00 H ATOM 221 HD12 ILE A 13 46.149 -88.696 -5.052 1.00 0.00 H ATOM 222 HD13 ILE A 13 46.764 -87.136 -4.507 1.00 0.00 H ATOM 223 N THR A 14 45.842 -89.311 0.761 1.00 9.39 N ATOM 224 CA THR A 14 46.615 -89.305 2.003 1.00 9.63 C ATOM 225 C THR A 14 48.059 -89.661 1.676 1.00 11.20 C ATOM 226 O THR A 14 48.313 -90.628 0.959 1.00 11.63 O ATOM 227 CB THR A 14 46.043 -90.324 2.992 1.00 10.38 C ATOM 228 OG1 THR A 14 44.689 -89.998 3.275 1.00 16.30 O ATOM 229 CG2 THR A 14 46.853 -90.290 4.289 1.00 11.66 C ATOM 230 H THR A 14 45.598 -90.167 0.369 1.00 0.00 H ATOM 231 HA THR A 14 46.584 -88.319 2.449 1.00 0.00 H ATOM 232 HB THR A 14 46.099 -91.313 2.565 1.00 0.00 H ATOM 233 HG1 THR A 14 44.145 -90.348 2.565 1.00 0.00 H ATOM 234 HG21 THR A 14 46.391 -90.939 5.019 1.00 0.00 H ATOM 235 HG22 THR A 14 46.878 -89.280 4.671 1.00 0.00 H ATOM 236 HG23 THR A 14 47.860 -90.626 4.095 1.00 0.00 H ATOM 237 N LEU A 15 49.006 -88.872 2.187 1.00 8.29 N ATOM 238 CA LEU A 15 50.428 -89.114 1.919 1.00 9.03 C ATOM 239 C LEU A 15 51.215 -89.189 3.220 1.00 8.59 C ATOM 240 O LEU A 15 50.890 -88.504 4.187 1.00 7.79 O ATOM 241 CB LEU A 15 50.988 -87.968 1.070 1.00 11.08 C ATOM 242 CG LEU A 15 50.229 -87.872 -0.261 1.00 15.79 C ATOM 243 CD1 LEU A 15 50.749 -86.664 -1.046 1.00 15.88 C ATOM 244 CD2 LEU A 15 50.439 -89.153 -1.088 1.00 15.27 C ATOM 245 H LEU A 15 48.749 -88.112 2.749 1.00 0.00 H ATOM 246 HA LEU A 15 50.544 -90.039 1.373 1.00 0.00 H ATOM 247 HB2 LEU A 15 50.883 -87.040 1.610 1.00 0.00 H ATOM 248 HB3 LEU A 15 52.034 -88.149 0.870 1.00 0.00 H ATOM 249 HG LEU A 15 49.175 -87.739 -0.060 1.00 0.00 H ATOM 250 HD11 LEU A 15 50.805 -85.806 -0.392 1.00 0.00 H ATOM 251 HD12 LEU A 15 50.076 -86.450 -1.863 1.00 0.00 H ATOM 252 HD13 LEU A 15 51.731 -86.884 -1.437 1.00 0.00 H ATOM 253 HD21 LEU A 15 51.438 -89.533 -0.928 1.00 0.00 H ATOM 254 HD22 LEU A 15 50.303 -88.937 -2.139 1.00 0.00 H ATOM 255 HD23 LEU A 15 49.719 -89.897 -0.785 1.00 0.00 H ATOM 256 N GLU A 16 52.294 -89.969 3.217 1.00 11.04 N ATOM 257 CA GLU A 16 53.173 -90.059 4.384 1.00 11.50 C ATOM 258 C GLU A 16 54.396 -89.213 4.061 1.00 10.13 C ATOM 259 O GLU A 16 55.059 -89.436 3.048 1.00 9.83 O ATOM 260 CB GLU A 16 53.574 -91.511 4.658 1.00 17.22 C ATOM 261 CG GLU A 16 54.492 -91.570 5.883 1.00 23.33 C ATOM 262 CD GLU A 16 54.894 -93.014 6.161 1.00 26.99 C ATOM 263 OE1 GLU A 16 54.331 -93.896 5.534 1.00 28.86 O ATOM 264 OE2 GLU A 16 55.759 -93.217 6.996 1.00 28.90 O ATOM 265 H GLU A 16 52.532 -90.451 2.395 1.00 0.00 H ATOM 266 HA GLU A 16 52.668 -89.640 5.246 1.00 0.00 H ATOM 267 HB2 GLU A 16 52.687 -92.099 4.845 1.00 0.00 H ATOM 268 HB3 GLU A 16 54.096 -91.909 3.801 1.00 0.00 H ATOM 269 HG2 GLU A 16 55.378 -90.981 5.696 1.00 0.00 H ATOM 270 HG3 GLU A 16 53.972 -91.173 6.741 1.00 0.00 H ATOM 271 N VAL A 17 54.682 -88.219 4.901 1.00 8.99 N ATOM 272 CA VAL A 17 55.816 -87.327 4.660 1.00 8.85 C ATOM 273 C VAL A 17 56.557 -86.995 5.947 1.00 8.04 C ATOM 274 O VAL A 17 56.061 -87.217 7.052 1.00 8.99 O ATOM 275 CB VAL A 17 55.318 -86.018 4.046 1.00 9.78 C ATOM 276 CG1 VAL A 17 54.636 -86.286 2.704 1.00 12.05 C ATOM 277 CG2 VAL A 17 54.325 -85.364 5.010 1.00 10.54 C ATOM 278 H VAL A 17 54.124 -88.082 5.695 1.00 0.00 H ATOM 279 HA VAL A 17 56.505 -87.791 3.967 1.00 0.00 H ATOM 280 HB VAL A 17 56.157 -85.355 3.893 1.00 0.00 H ATOM 281 HG11 VAL A 17 53.808 -86.964 2.850 1.00 0.00 H ATOM 282 HG12 VAL A 17 55.347 -86.727 2.021 1.00 0.00 H ATOM 283 HG13 VAL A 17 54.271 -85.356 2.294 1.00 0.00 H ATOM 284 HG21 VAL A 17 53.584 -86.090 5.310 1.00 0.00 H ATOM 285 HG22 VAL A 17 53.839 -84.535 4.518 1.00 0.00 H ATOM 286 HG23 VAL A 17 54.853 -85.007 5.882 1.00 0.00 H ATOM 287 N GLU A 18 57.734 -86.403 5.770 1.00 7.29 N ATOM 288 CA GLU A 18 58.562 -85.956 6.890 1.00 7.08 C ATOM 289 C GLU A 18 58.698 -84.434 6.772 1.00 6.45 C ATOM 290 O GLU A 18 58.635 -83.915 5.658 1.00 5.28 O ATOM 291 CB GLU A 18 59.943 -86.616 6.829 1.00 10.28 C ATOM 292 CG GLU A 18 59.812 -88.121 7.079 1.00 12.65 C ATOM 293 CD GLU A 18 59.611 -88.389 8.566 1.00 14.15 C ATOM 294 OE1 GLU A 18 58.471 -88.381 9.000 1.00 14.33 O ATOM 295 OE2 GLU A 18 60.600 -88.599 9.249 1.00 18.17 O ATOM 296 H GLU A 18 58.041 -86.227 4.852 1.00 0.00 H ATOM 297 HA GLU A 18 58.068 -86.215 7.810 1.00 0.00 H ATOM 298 HB2 GLU A 18 60.379 -86.453 5.854 1.00 0.00 H ATOM 299 HB3 GLU A 18 60.582 -86.177 7.581 1.00 0.00 H ATOM 300 HG2 GLU A 18 58.966 -88.504 6.528 1.00 0.00 H ATOM 301 HG3 GLU A 18 60.711 -88.617 6.746 1.00 0.00 H ATOM 302 N PRO A 19 58.860 -83.684 7.843 1.00 7.24 N ATOM 303 CA PRO A 19 58.968 -82.208 7.718 1.00 7.07 C ATOM 304 C PRO A 19 60.128 -81.761 6.828 1.00 6.65 C ATOM 305 O PRO A 19 60.103 -80.661 6.273 1.00 6.37 O ATOM 306 CB PRO A 19 59.131 -81.682 9.160 1.00 7.61 C ATOM 307 CG PRO A 19 58.666 -82.817 10.027 1.00 8.16 C ATOM 308 CD PRO A 19 58.957 -84.110 9.250 1.00 7.49 C ATOM 309 HA PRO A 19 58.041 -81.820 7.317 1.00 0.00 H ATOM 310 HB2 PRO A 19 60.169 -81.450 9.368 1.00 0.00 H ATOM 311 HB3 PRO A 19 58.511 -80.811 9.325 1.00 0.00 H ATOM 312 HG2 PRO A 19 59.186 -82.825 10.976 1.00 0.00 H ATOM 313 HG3 PRO A 19 57.600 -82.740 10.193 1.00 0.00 H ATOM 314 HD2 PRO A 19 59.955 -84.479 9.449 1.00 0.00 H ATOM 315 HD3 PRO A 19 58.211 -84.851 9.467 1.00 0.00 H ATOM 316 N SER A 20 61.149 -82.608 6.709 1.00 6.80 N ATOM 317 CA SER A 20 62.319 -82.277 5.898 1.00 6.28 C ATOM 318 C SER A 20 62.113 -82.622 4.428 1.00 8.45 C ATOM 319 O SER A 20 62.995 -82.372 3.606 1.00 7.26 O ATOM 320 CB SER A 20 63.549 -83.015 6.424 1.00 8.57 C ATOM 321 OG SER A 20 63.241 -84.393 6.586 1.00 11.13 O ATOM 322 H SER A 20 61.121 -83.465 7.183 1.00 0.00 H ATOM 323 HA SER A 20 62.504 -81.215 5.974 1.00 0.00 H ATOM 324 HB2 SER A 20 64.358 -82.912 5.720 1.00 0.00 H ATOM 325 HB3 SER A 20 63.844 -82.583 7.370 1.00 0.00 H ATOM 326 HG SER A 20 62.300 -84.507 6.432 1.00 0.00 H ATOM 327 N ASP A 21 60.950 -83.165 4.078 1.00 7.50 N ATOM 328 CA ASP A 21 60.682 -83.487 2.683 1.00 7.70 C ATOM 329 C ASP A 21 60.488 -82.183 1.929 1.00 7.08 C ATOM 330 O ASP A 21 59.876 -81.229 2.428 1.00 8.11 O ATOM 331 CB ASP A 21 59.420 -84.351 2.571 1.00 11.00 C ATOM 332 CG ASP A 21 59.730 -85.800 2.946 1.00 15.32 C ATOM 333 OD1 ASP A 21 60.899 -86.122 3.084 1.00 18.03 O ATOM 334 OD2 ASP A 21 58.792 -86.566 3.088 1.00 14.36 O ATOM 335 H ASP A 21 60.247 -83.316 4.744 1.00 0.00 H ATOM 336 HA ASP A 21 61.525 -84.025 2.274 1.00 0.00 H ATOM 337 HB2 ASP A 21 58.665 -83.966 3.240 1.00 0.00 H ATOM 338 HB3 ASP A 21 59.050 -84.315 1.557 1.00 0.00 H ATOM 339 N THR A 22 60.995 -82.178 0.695 1.00 5.37 N ATOM 340 CA THR A 22 60.864 -81.025 -0.178 1.00 6.01 C ATOM 341 C THR A 22 59.541 -81.090 -0.927 1.00 8.01 C ATOM 342 O THR A 22 58.974 -82.162 -1.111 1.00 8.11 O ATOM 343 CB THR A 22 61.993 -80.978 -1.202 1.00 8.92 C ATOM 344 OG1 THR A 22 61.935 -82.134 -2.023 1.00 10.22 O ATOM 345 CG2 THR A 22 63.359 -80.901 -0.517 1.00 9.65 C ATOM 346 H THR A 22 61.449 -82.979 0.359 1.00 0.00 H ATOM 347 HA THR A 22 60.895 -80.130 0.407 1.00 0.00 H ATOM 348 HB THR A 22 61.861 -80.098 -1.812 1.00 0.00 H ATOM 349 HG1 THR A 22 61.010 -82.351 -2.165 1.00 0.00 H ATOM 350 HG21 THR A 22 64.137 -81.093 -1.242 1.00 0.00 H ATOM 351 HG22 THR A 22 63.410 -81.641 0.268 1.00 0.00 H ATOM 352 HG23 THR A 22 63.496 -79.917 -0.094 1.00 0.00 H ATOM 353 N ILE A 23 59.079 -79.935 -1.383 1.00 8.32 N ATOM 354 CA ILE A 23 57.840 -79.859 -2.151 1.00 9.92 C ATOM 355 C ILE A 23 57.983 -80.677 -3.439 1.00 10.01 C ATOM 356 O ILE A 23 57.059 -81.388 -3.829 1.00 8.71 O ATOM 357 CB ILE A 23 57.505 -78.388 -2.439 1.00 10.78 C ATOM 358 CG1 ILE A 23 57.147 -77.651 -1.133 1.00 11.38 C ATOM 359 CG2 ILE A 23 56.342 -78.295 -3.429 1.00 10.90 C ATOM 360 CD1 ILE A 23 55.980 -78.330 -0.408 1.00 12.30 C ATOM 361 H ILE A 23 59.592 -79.112 -1.207 1.00 0.00 H ATOM 362 HA ILE A 23 57.037 -80.302 -1.588 1.00 0.00 H ATOM 363 HB ILE A 23 58.367 -77.918 -2.869 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.015 -77.649 -0.495 1.00 0.00 H ATOM 365 HG13 ILE A 23 56.873 -76.629 -1.352 1.00 0.00 H ATOM 366 HG21 ILE A 23 56.675 -78.610 -4.407 1.00 0.00 H ATOM 367 HG22 ILE A 23 55.992 -77.274 -3.479 1.00 0.00 H ATOM 368 HG23 ILE A 23 55.538 -78.936 -3.099 1.00 0.00 H ATOM 369 HD11 ILE A 23 55.297 -78.760 -1.124 1.00 0.00 H ATOM 370 HD12 ILE A 23 55.457 -77.601 0.193 1.00 0.00 H ATOM 371 HD13 ILE A 23 56.368 -79.105 0.229 1.00 0.00 H ATOM 372 N GLU A 24 59.152 -80.607 -4.079 1.00 9.54 N ATOM 373 CA GLU A 24 59.392 -81.393 -5.294 1.00 11.81 C ATOM 374 C GLU A 24 59.250 -82.882 -4.968 1.00 11.14 C ATOM 375 O GLU A 24 58.751 -83.658 -5.781 1.00 10.62 O ATOM 376 CB GLU A 24 60.796 -81.098 -5.852 1.00 19.24 C ATOM 377 CG GLU A 24 61.210 -82.169 -6.875 1.00 27.76 C ATOM 378 CD GLU A 24 60.082 -82.424 -7.872 1.00 32.92 C ATOM 379 OE1 GLU A 24 59.398 -81.475 -8.221 1.00 34.80 O ATOM 380 OE2 GLU A 24 59.917 -83.565 -8.272 1.00 36.51 O ATOM 381 H GLU A 24 59.870 -80.048 -3.714 1.00 0.00 H ATOM 382 HA GLU A 24 58.650 -81.125 -6.031 1.00 0.00 H ATOM 383 HB2 GLU A 24 60.792 -80.133 -6.332 1.00 0.00 H ATOM 384 HB3 GLU A 24 61.508 -81.088 -5.040 1.00 0.00 H ATOM 385 HG2 GLU A 24 62.083 -81.827 -7.413 1.00 0.00 H ATOM 386 HG3 GLU A 24 61.446 -83.082 -6.350 1.00 0.00 H ATOM 387 N ASN A 25 59.694 -83.268 -3.779 1.00 9.43 N ATOM 388 CA ASN A 25 59.601 -84.668 -3.376 1.00 10.96 C ATOM 389 C ASN A 25 58.133 -85.046 -3.195 1.00 9.68 C ATOM 390 O ASN A 25 57.701 -86.111 -3.632 1.00 9.33 O ATOM 391 CB ASN A 25 60.373 -84.906 -2.079 1.00 16.78 C ATOM 392 CG ASN A 25 60.476 -86.401 -1.809 1.00 22.31 C ATOM 393 OD1 ASN A 25 59.658 -87.179 -2.300 1.00 25.66 O ATOM 394 ND2 ASN A 25 61.448 -86.854 -1.068 1.00 24.70 N ATOM 395 H ASN A 25 60.090 -82.606 -3.165 1.00 0.00 H ATOM 396 HA ASN A 25 60.020 -85.285 -4.157 1.00 0.00 H ATOM 397 HB2 ASN A 25 61.365 -84.487 -2.170 1.00 0.00 H ATOM 398 HB3 ASN A 25 59.855 -84.429 -1.261 1.00 0.00 H ATOM 399 HD21 ASN A 25 62.105 -86.233 -0.692 1.00 0.00 H ATOM 400 HD22 ASN A 25 61.520 -87.815 -0.887 1.00 0.00 H ATOM 401 N VAL A 26 57.366 -84.158 -2.564 1.00 6.52 N ATOM 402 CA VAL A 26 55.945 -84.412 -2.358 1.00 5.53 C ATOM 403 C VAL A 26 55.255 -84.568 -3.712 1.00 4.42 C ATOM 404 O VAL A 26 54.414 -85.455 -3.884 1.00 3.40 O ATOM 405 CB VAL A 26 55.293 -83.288 -1.548 1.00 3.86 C ATOM 406 CG1 VAL A 26 53.775 -83.483 -1.515 1.00 7.25 C ATOM 407 CG2 VAL A 26 55.848 -83.294 -0.122 1.00 8.12 C ATOM 408 H VAL A 26 57.761 -83.318 -2.248 1.00 0.00 H ATOM 409 HA VAL A 26 55.817 -85.357 -1.853 1.00 0.00 H ATOM 410 HB VAL A 26 55.517 -82.339 -2.015 1.00 0.00 H ATOM 411 HG11 VAL A 26 53.360 -83.253 -2.485 1.00 0.00 H ATOM 412 HG12 VAL A 26 53.343 -82.826 -0.774 1.00 0.00 H ATOM 413 HG13 VAL A 26 53.549 -84.508 -1.261 1.00 0.00 H ATOM 414 HG21 VAL A 26 56.920 -83.417 -0.153 1.00 0.00 H ATOM 415 HG22 VAL A 26 55.408 -84.111 0.431 1.00 0.00 H ATOM 416 HG23 VAL A 26 55.607 -82.361 0.362 1.00 0.00 H ATOM 417 N LYS A 27 55.619 -83.723 -4.690 1.00 2.64 N ATOM 418 CA LYS A 27 55.030 -83.813 -6.021 1.00 4.14 C ATOM 419 C LYS A 27 55.326 -85.189 -6.609 1.00 5.58 C ATOM 420 O LYS A 27 54.483 -85.790 -7.271 1.00 4.11 O ATOM 421 CB LYS A 27 55.655 -82.796 -6.981 1.00 3.97 C ATOM 422 CG LYS A 27 55.358 -81.331 -6.591 1.00 7.45 C ATOM 423 CD LYS A 27 55.239 -80.496 -7.891 1.00 9.02 C ATOM 424 CE LYS A 27 55.375 -78.980 -7.608 1.00 12.90 C ATOM 425 NZ LYS A 27 56.184 -78.353 -8.692 1.00 15.47 N ATOM 426 H LYS A 27 56.297 -83.040 -4.518 1.00 0.00 H ATOM 427 HA LYS A 27 53.964 -83.658 -5.966 1.00 0.00 H ATOM 428 HB2 LYS A 27 56.725 -82.945 -6.999 1.00 0.00 H ATOM 429 HB3 LYS A 27 55.262 -82.991 -7.970 1.00 0.00 H ATOM 430 HG2 LYS A 27 54.429 -81.236 -6.053 1.00 0.00 H ATOM 431 HG3 LYS A 27 56.183 -80.903 -6.038 1.00 0.00 H ATOM 432 HD2 LYS A 27 56.020 -80.794 -8.577 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.282 -80.691 -8.344 1.00 0.00 H ATOM 434 HE2 LYS A 27 54.396 -78.523 -7.593 1.00 0.00 H ATOM 435 HE3 LYS A 27 55.863 -78.811 -6.659 1.00 0.00 H ATOM 436 HZ1 LYS A 27 56.235 -77.326 -8.538 1.00 0.00 H ATOM 437 HZ2 LYS A 27 55.737 -78.544 -9.613 1.00 0.00 H ATOM 438 HZ3 LYS A 27 57.144 -78.750 -8.683 1.00 0.00 H ATOM 439 N ALA A 28 56.548 -85.666 -6.377 1.00 6.61 N ATOM 440 CA ALA A 28 56.963 -86.959 -6.907 1.00 7.74 C ATOM 441 C ALA A 28 56.108 -88.082 -6.330 1.00 9.17 C ATOM 442 O ALA A 28 55.750 -89.022 -7.039 1.00 11.45 O ATOM 443 CB ALA A 28 58.446 -87.209 -6.622 1.00 7.68 C ATOM 444 H ALA A 28 57.183 -85.134 -5.855 1.00 0.00 H ATOM 445 HA ALA A 28 56.820 -86.941 -7.978 1.00 0.00 H ATOM 446 HB1 ALA A 28 58.704 -88.217 -6.915 1.00 0.00 H ATOM 447 HB2 ALA A 28 58.637 -87.081 -5.567 1.00 0.00 H ATOM 448 HB3 ALA A 28 59.045 -86.507 -7.184 1.00 0.00 H ATOM 449 N LYS A 29 55.765 -87.976 -5.053 1.00 8.96 N ATOM 450 CA LYS A 29 54.930 -88.991 -4.421 1.00 7.90 C ATOM 451 C LYS A 29 53.540 -88.993 -5.059 1.00 6.92 C ATOM 452 O LYS A 29 52.966 -90.049 -5.310 1.00 6.87 O ATOM 453 CB LYS A 29 54.777 -88.719 -2.924 1.00 10.28 C ATOM 454 CG LYS A 29 56.096 -88.967 -2.189 1.00 14.94 C ATOM 455 CD LYS A 29 55.879 -88.679 -0.703 1.00 19.69 C ATOM 456 CE LYS A 29 57.169 -88.909 0.090 1.00 22.63 C ATOM 457 NZ LYS A 29 58.314 -88.307 -0.649 1.00 24.98 N ATOM 458 H LYS A 29 56.060 -87.195 -4.536 1.00 0.00 H ATOM 459 HA LYS A 29 55.381 -89.960 -4.568 1.00 0.00 H ATOM 460 HB2 LYS A 29 54.476 -87.691 -2.777 1.00 0.00 H ATOM 461 HB3 LYS A 29 54.017 -89.371 -2.520 1.00 0.00 H ATOM 462 HG2 LYS A 29 56.399 -89.996 -2.324 1.00 0.00 H ATOM 463 HG3 LYS A 29 56.858 -88.309 -2.577 1.00 0.00 H ATOM 464 HD2 LYS A 29 55.563 -87.652 -0.582 1.00 0.00 H ATOM 465 HD3 LYS A 29 55.109 -89.334 -0.324 1.00 0.00 H ATOM 466 HE2 LYS A 29 57.063 -88.412 1.042 1.00 0.00 H ATOM 467 HE3 LYS A 29 57.332 -89.972 0.200 1.00 0.00 H ATOM 468 HZ1 LYS A 29 58.531 -88.886 -1.484 1.00 0.00 H ATOM 469 HZ2 LYS A 29 59.147 -88.270 -0.026 1.00 0.00 H ATOM 470 HZ3 LYS A 29 58.064 -87.345 -0.953 1.00 0.00 H ATOM 471 N ILE A 30 53.022 -87.794 -5.364 1.00 4.57 N ATOM 472 CA ILE A 30 51.717 -87.657 -6.017 1.00 5.58 C ATOM 473 C ILE A 30 51.780 -88.271 -7.420 1.00 7.26 C ATOM 474 O ILE A 30 50.837 -88.929 -7.848 1.00 9.46 O ATOM 475 CB ILE A 30 51.299 -86.180 -6.063 1.00 5.36 C ATOM 476 CG1 ILE A 30 50.975 -85.738 -4.627 1.00 2.94 C ATOM 477 CG2 ILE A 30 50.057 -86.001 -6.956 1.00 2.78 C ATOM 478 CD1 ILE A 30 50.474 -84.294 -4.608 1.00 2.00 C ATOM 479 H ILE A 30 53.540 -86.986 -5.161 1.00 0.00 H ATOM 480 HA ILE A 30 50.966 -88.208 -5.463 1.00 0.00 H ATOM 481 HB ILE A 30 52.116 -85.589 -6.444 1.00 0.00 H ATOM 482 HG12 ILE A 30 50.209 -86.382 -4.219 1.00 0.00 H ATOM 483 HG13 ILE A 30 51.871 -85.813 -4.029 1.00 0.00 H ATOM 484 HG21 ILE A 30 49.246 -86.595 -6.565 1.00 0.00 H ATOM 485 HG22 ILE A 30 50.278 -86.315 -7.963 1.00 0.00 H ATOM 486 HG23 ILE A 30 49.765 -84.962 -6.970 1.00 0.00 H ATOM 487 HD11 ILE A 30 50.579 -83.891 -3.612 1.00 0.00 H ATOM 488 HD12 ILE A 30 49.431 -84.273 -4.896 1.00 0.00 H ATOM 489 HD13 ILE A 30 51.052 -83.701 -5.301 1.00 0.00 H ATOM 490 N GLN A 31 52.886 -88.061 -8.131 1.00 7.06 N ATOM 491 CA GLN A 31 53.034 -88.612 -9.482 1.00 8.67 C ATOM 492 C GLN A 31 52.933 -90.131 -9.421 1.00 10.90 C ATOM 493 O GLN A 31 52.292 -90.764 -10.260 1.00 9.63 O ATOM 494 CB GLN A 31 54.413 -88.223 -10.032 1.00 9.12 C ATOM 495 CG GLN A 31 54.621 -88.823 -11.429 1.00 10.76 C ATOM 496 CD GLN A 31 55.991 -88.426 -11.968 1.00 13.78 C ATOM 497 OE1 GLN A 31 56.353 -88.808 -13.081 1.00 14.48 O ATOM 498 NE2 GLN A 31 56.783 -87.689 -11.238 1.00 14.76 N ATOM 499 H GLN A 31 53.616 -87.527 -7.753 1.00 0.00 H ATOM 500 HA GLN A 31 52.257 -88.217 -10.117 1.00 0.00 H ATOM 501 HB2 GLN A 31 54.479 -87.147 -10.098 1.00 0.00 H ATOM 502 HB3 GLN A 31 55.178 -88.590 -9.363 1.00 0.00 H ATOM 503 HG2 GLN A 31 54.562 -89.900 -11.377 1.00 0.00 H ATOM 504 HG3 GLN A 31 53.856 -88.454 -12.094 1.00 0.00 H ATOM 505 HE21 GLN A 31 56.495 -87.393 -10.349 1.00 0.00 H ATOM 506 HE22 GLN A 31 57.665 -87.432 -11.579 1.00 0.00 H ATOM 507 N ASP A 32 53.602 -90.692 -8.441 1.00 10.93 N ATOM 508 CA ASP A 32 53.615 -92.137 -8.288 1.00 14.01 C ATOM 509 C ASP A 32 52.196 -92.668 -8.084 1.00 14.04 C ATOM 510 O ASP A 32 51.840 -93.730 -8.593 1.00 13.39 O ATOM 511 CB ASP A 32 54.460 -92.516 -7.071 1.00 18.01 C ATOM 512 CG ASP A 32 55.934 -92.240 -7.347 1.00 24.33 C ATOM 513 OD1 ASP A 32 56.293 -92.143 -8.509 1.00 26.29 O ATOM 514 OD2 ASP A 32 56.683 -92.127 -6.390 1.00 25.17 O ATOM 515 H ASP A 32 54.120 -90.121 -7.829 1.00 0.00 H ATOM 516 HA ASP A 32 54.042 -92.588 -9.171 1.00 0.00 H ATOM 517 HB2 ASP A 32 54.126 -91.930 -6.229 1.00 0.00 H ATOM 518 HB3 ASP A 32 54.327 -93.569 -6.870 1.00 0.00 H ATOM 519 N LYS A 33 51.408 -91.944 -7.289 1.00 14.22 N ATOM 520 CA LYS A 33 50.046 -92.371 -6.965 1.00 14.00 C ATOM 521 C LYS A 33 48.996 -92.035 -8.041 1.00 12.37 C ATOM 522 O LYS A 33 48.067 -92.816 -8.247 1.00 12.17 O ATOM 523 CB LYS A 33 49.587 -91.708 -5.667 1.00 18.62 C ATOM 524 CG LYS A 33 50.536 -92.059 -4.499 1.00 24.00 C ATOM 525 CD LYS A 33 49.726 -92.199 -3.208 1.00 27.61 C ATOM 526 CE LYS A 33 50.655 -92.455 -2.015 1.00 27.64 C ATOM 527 NZ LYS A 33 51.010 -93.901 -1.961 1.00 30.06 N ATOM 528 H LYS A 33 51.763 -91.129 -6.877 1.00 0.00 H ATOM 529 HA LYS A 33 50.041 -93.440 -6.837 1.00 0.00 H ATOM 530 HB2 LYS A 33 49.572 -90.643 -5.846 1.00 0.00 H ATOM 531 HB3 LYS A 33 48.586 -92.042 -5.440 1.00 0.00 H ATOM 532 HG2 LYS A 33 51.049 -92.989 -4.702 1.00 0.00 H ATOM 533 HG3 LYS A 33 51.258 -91.271 -4.375 1.00 0.00 H ATOM 534 HD2 LYS A 33 49.165 -91.293 -3.040 1.00 0.00 H ATOM 535 HD3 LYS A 33 49.044 -93.029 -3.315 1.00 0.00 H ATOM 536 HE2 LYS A 33 51.557 -91.868 -2.117 1.00 0.00 H ATOM 537 HE3 LYS A 33 50.143 -92.174 -1.106 1.00 0.00 H ATOM 538 HZ1 LYS A 33 51.945 -94.012 -1.521 1.00 0.00 H ATOM 539 HZ2 LYS A 33 51.032 -94.287 -2.927 1.00 0.00 H ATOM 540 HZ3 LYS A 33 50.302 -94.412 -1.398 1.00 0.00 H ATOM 541 N GLU A 34 49.071 -90.842 -8.649 1.00 10.11 N ATOM 542 CA GLU A 34 48.027 -90.403 -9.604 1.00 10.07 C ATOM 543 C GLU A 34 48.447 -90.319 -11.081 1.00 9.32 C ATOM 544 O GLU A 34 47.593 -90.257 -11.966 1.00 11.61 O ATOM 545 CB GLU A 34 47.516 -89.036 -9.125 1.00 14.77 C ATOM 546 CG GLU A 34 46.820 -89.217 -7.769 1.00 18.75 C ATOM 547 CD GLU A 34 45.506 -89.973 -7.939 1.00 22.28 C ATOM 548 OE1 GLU A 34 44.999 -89.998 -9.049 1.00 21.95 O ATOM 549 OE2 GLU A 34 45.028 -90.519 -6.958 1.00 25.19 O ATOM 550 H GLU A 34 49.783 -90.216 -8.392 1.00 0.00 H ATOM 551 HA GLU A 34 47.196 -91.089 -9.549 1.00 0.00 H ATOM 552 HB2 GLU A 34 48.359 -88.367 -9.008 1.00 0.00 H ATOM 553 HB3 GLU A 34 46.837 -88.637 -9.861 1.00 0.00 H ATOM 554 HG2 GLU A 34 47.494 -89.801 -7.159 1.00 0.00 H ATOM 555 HG3 GLU A 34 46.634 -88.252 -7.319 1.00 0.00 H ATOM 556 N GLY A 35 49.748 -90.352 -11.347 1.00 7.22 N ATOM 557 CA GLY A 35 50.239 -90.315 -12.731 1.00 6.29 C ATOM 558 C GLY A 35 50.297 -88.896 -13.313 1.00 6.93 C ATOM 559 O GLY A 35 50.483 -88.715 -14.516 1.00 7.41 O ATOM 560 H GLY A 35 50.397 -90.422 -10.613 1.00 0.00 H ATOM 561 HA2 GLY A 35 51.230 -90.740 -12.750 1.00 0.00 H ATOM 562 HA3 GLY A 35 49.585 -90.908 -13.356 1.00 0.00 H ATOM 563 N ILE A 36 50.135 -87.905 -12.452 1.00 5.86 N ATOM 564 CA ILE A 36 50.168 -86.504 -12.890 1.00 6.07 C ATOM 565 C ILE A 36 51.625 -86.004 -12.912 1.00 6.36 C ATOM 566 O ILE A 36 52.259 -85.959 -11.858 1.00 6.18 O ATOM 567 CB ILE A 36 49.369 -85.648 -11.900 1.00 7.47 C ATOM 568 CG1 ILE A 36 47.958 -86.243 -11.686 1.00 8.52 C ATOM 569 CG2 ILE A 36 49.238 -84.220 -12.454 1.00 7.36 C ATOM 570 CD1 ILE A 36 47.414 -85.799 -10.323 1.00 9.49 C ATOM 571 H ILE A 36 49.975 -88.110 -11.503 1.00 0.00 H ATOM 572 HA ILE A 36 49.718 -86.418 -13.861 1.00 0.00 H ATOM 573 HB ILE A 36 49.898 -85.620 -10.960 1.00 0.00 H ATOM 574 HG12 ILE A 36 47.294 -85.900 -12.466 1.00 0.00 H ATOM 575 HG13 ILE A 36 48.005 -87.320 -11.709 1.00 0.00 H ATOM 576 HG21 ILE A 36 48.579 -84.227 -13.310 1.00 0.00 H ATOM 577 HG22 ILE A 36 50.207 -83.851 -12.754 1.00 0.00 H ATOM 578 HG23 ILE A 36 48.826 -83.576 -11.693 1.00 0.00 H ATOM 579 HD11 ILE A 36 46.451 -86.258 -10.155 1.00 0.00 H ATOM 580 HD12 ILE A 36 47.306 -84.724 -10.312 1.00 0.00 H ATOM 581 HD13 ILE A 36 48.098 -86.101 -9.545 1.00 0.00 H ATOM 582 N PRO A 37 52.188 -85.623 -14.050 1.00 8.65 N ATOM 583 CA PRO A 37 53.601 -85.130 -14.082 1.00 9.18 C ATOM 584 C PRO A 37 53.804 -83.890 -13.174 1.00 9.85 C ATOM 585 O PRO A 37 52.978 -82.978 -13.188 1.00 8.51 O ATOM 586 CB PRO A 37 53.866 -84.796 -15.563 1.00 11.42 C ATOM 587 CG PRO A 37 52.794 -85.506 -16.332 1.00 9.27 C ATOM 588 CD PRO A 37 51.586 -85.624 -15.398 1.00 8.33 C ATOM 589 HA PRO A 37 54.234 -85.924 -13.756 1.00 0.00 H ATOM 590 HB2 PRO A 37 53.799 -83.726 -15.726 1.00 0.00 H ATOM 591 HB3 PRO A 37 54.840 -85.157 -15.862 1.00 0.00 H ATOM 592 HG2 PRO A 37 52.533 -84.946 -17.222 1.00 0.00 H ATOM 593 HG3 PRO A 37 53.130 -86.497 -16.609 1.00 0.00 H ATOM 594 HD2 PRO A 37 50.919 -84.779 -15.512 1.00 0.00 H ATOM 595 HD3 PRO A 37 51.071 -86.553 -15.581 1.00 0.00 H ATOM 596 N PRO A 38 54.871 -83.838 -12.380 1.00 8.71 N ATOM 597 CA PRO A 38 55.137 -82.681 -11.458 1.00 9.08 C ATOM 598 C PRO A 38 55.043 -81.300 -12.125 1.00 9.28 C ATOM 599 O PRO A 38 54.691 -80.327 -11.459 1.00 6.50 O ATOM 600 CB PRO A 38 56.568 -82.922 -10.960 1.00 10.31 C ATOM 601 CG PRO A 38 56.770 -84.394 -11.054 1.00 10.81 C ATOM 602 CD PRO A 38 55.934 -84.866 -12.248 1.00 12.00 C ATOM 603 HA PRO A 38 54.429 -82.695 -10.654 1.00 0.00 H ATOM 604 HB2 PRO A 38 57.281 -82.404 -11.592 1.00 0.00 H ATOM 605 HB3 PRO A 38 56.672 -82.594 -9.938 1.00 0.00 H ATOM 606 HG2 PRO A 38 57.818 -84.622 -11.213 1.00 0.00 H ATOM 607 HG3 PRO A 38 56.417 -84.876 -10.152 1.00 0.00 H ATOM 608 HD2 PRO A 38 56.537 -84.907 -13.146 1.00 0.00 H ATOM 609 HD3 PRO A 38 55.503 -85.827 -12.028 1.00 0.00 H ATOM 610 N ASP A 39 55.374 -81.189 -13.402 1.00 11.20 N ATOM 611 CA ASP A 39 55.329 -79.883 -14.060 1.00 14.96 C ATOM 612 C ASP A 39 53.896 -79.404 -14.276 1.00 13.99 C ATOM 613 O ASP A 39 53.668 -78.225 -14.548 1.00 13.75 O ATOM 614 CB ASP A 39 56.095 -79.919 -15.387 1.00 24.16 C ATOM 615 CG ASP A 39 57.594 -80.041 -15.129 1.00 31.06 C ATOM 616 OD1 ASP A 39 58.016 -79.728 -14.028 1.00 35.55 O ATOM 617 OD2 ASP A 39 58.299 -80.443 -16.040 1.00 34.22 O ATOM 618 H ASP A 39 55.676 -81.982 -13.899 1.00 0.00 H ATOM 619 HA ASP A 39 55.824 -79.183 -13.403 1.00 0.00 H ATOM 620 HB2 ASP A 39 55.765 -80.767 -15.970 1.00 0.00 H ATOM 621 HB3 ASP A 39 55.891 -78.990 -15.898 1.00 0.00 H ATOM 622 N GLN A 40 52.929 -80.316 -14.167 1.00 11.60 N ATOM 623 CA GLN A 40 51.520 -79.956 -14.367 1.00 10.76 C ATOM 624 C GLN A 40 50.800 -79.752 -13.035 1.00 8.01 C ATOM 625 O GLN A 40 49.597 -79.490 -13.007 1.00 8.96 O ATOM 626 CB GLN A 40 50.798 -81.043 -15.168 1.00 11.14 C ATOM 627 CG GLN A 40 51.306 -81.035 -16.607 1.00 14.85 C ATOM 628 CD GLN A 40 50.588 -82.105 -17.424 1.00 16.11 C ATOM 629 OE1 GLN A 40 49.684 -82.770 -16.919 1.00 20.52 O ATOM 630 NE2 GLN A 40 50.948 -82.322 -18.660 1.00 18.16 N ATOM 631 H GLN A 40 53.161 -81.239 -13.940 1.00 0.00 H ATOM 632 HA GLN A 40 51.470 -79.026 -14.918 1.00 0.00 H ATOM 633 HB2 GLN A 40 50.988 -82.004 -14.713 1.00 0.00 H ATOM 634 HB3 GLN A 40 49.736 -80.849 -15.166 1.00 0.00 H ATOM 635 HG2 GLN A 40 51.116 -80.058 -17.023 1.00 0.00 H ATOM 636 HG3 GLN A 40 52.368 -81.228 -16.623 1.00 0.00 H ATOM 637 HE21 GLN A 40 51.675 -81.799 -19.057 1.00 0.00 H ATOM 638 HE22 GLN A 40 50.493 -83.009 -19.190 1.00 0.00 H ATOM 639 N GLN A 41 51.530 -79.907 -11.933 1.00 6.52 N ATOM 640 CA GLN A 41 50.938 -79.774 -10.596 1.00 3.87 C ATOM 641 C GLN A 41 51.310 -78.467 -9.897 1.00 4.79 C ATOM 642 O GLN A 41 52.463 -78.038 -9.922 1.00 6.34 O ATOM 643 CB GLN A 41 51.445 -80.909 -9.711 1.00 4.20 C ATOM 644 CG GLN A 41 50.859 -82.242 -10.148 1.00 3.20 C ATOM 645 CD GLN A 41 51.398 -83.329 -9.230 1.00 4.89 C ATOM 646 OE1 GLN A 41 50.881 -84.442 -9.210 1.00 5.21 O ATOM 647 NE2 GLN A 41 52.415 -83.063 -8.456 1.00 7.13 N ATOM 648 H GLN A 41 52.477 -80.143 -12.024 1.00 0.00 H ATOM 649 HA GLN A 41 49.863 -79.848 -10.670 1.00 0.00 H ATOM 650 HB2 GLN A 41 52.518 -80.958 -9.789 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.172 -80.720 -8.683 1.00 0.00 H ATOM 652 HG2 GLN A 41 49.783 -82.208 -10.082 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.165 -82.459 -11.159 1.00 0.00 H ATOM 654 HE21 GLN A 41 52.821 -82.171 -8.470 1.00 0.00 H ATOM 655 HE22 GLN A 41 52.776 -83.755 -7.867 1.00 0.00 H ATOM 656 N ARG A 42 50.324 -77.883 -9.210 1.00 5.73 N ATOM 657 CA ARG A 42 50.536 -76.670 -8.421 1.00 6.97 C ATOM 658 C ARG A 42 49.987 -76.916 -7.017 1.00 7.15 C ATOM 659 O ARG A 42 48.812 -77.230 -6.857 1.00 7.33 O ATOM 660 CB ARG A 42 49.868 -75.456 -9.072 1.00 13.23 C ATOM 661 CG ARG A 42 49.909 -74.227 -8.164 1.00 21.27 C ATOM 662 CD ARG A 42 49.452 -73.024 -8.993 1.00 26.14 C ATOM 663 NE ARG A 42 49.344 -71.835 -8.156 1.00 32.26 N ATOM 664 CZ ARG A 42 48.822 -70.708 -8.631 1.00 34.32 C ATOM 665 NH1 ARG A 42 48.046 -70.740 -9.680 1.00 36.39 N ATOM 666 NH2 ARG A 42 49.088 -69.570 -8.050 1.00 35.30 N ATOM 667 H ARG A 42 49.440 -78.304 -9.201 1.00 0.00 H ATOM 668 HA ARG A 42 51.593 -76.483 -8.340 1.00 0.00 H ATOM 669 HB2 ARG A 42 50.464 -75.261 -9.949 1.00 0.00 H ATOM 670 HB3 ARG A 42 48.847 -75.713 -9.294 1.00 0.00 H ATOM 671 HG2 ARG A 42 49.243 -74.371 -7.325 1.00 0.00 H ATOM 672 HG3 ARG A 42 50.915 -74.063 -7.812 1.00 0.00 H ATOM 673 HD2 ARG A 42 50.184 -72.854 -9.767 1.00 0.00 H ATOM 674 HD3 ARG A 42 48.485 -73.258 -9.421 1.00 0.00 H ATOM 675 HE ARG A 42 49.662 -71.866 -7.230 1.00 0.00 H ATOM 676 HH11 ARG A 42 47.843 -71.612 -10.126 1.00 0.00 H ATOM 677 HH12 ARG A 42 47.653 -69.893 -10.037 1.00 0.00 H ATOM 678 HH21 ARG A 42 49.685 -69.545 -7.248 1.00 0.00 H ATOM 679 HH22 ARG A 42 48.695 -68.723 -8.408 1.00 0.00 H ATOM 680 N LEU A 43 50.841 -76.803 -5.998 1.00 4.65 N ATOM 681 CA LEU A 43 50.432 -77.047 -4.607 1.00 3.51 C ATOM 682 C LEU A 43 50.243 -75.738 -3.851 1.00 5.56 C ATOM 683 O LEU A 43 51.099 -74.851 -3.879 1.00 4.19 O ATOM 684 CB LEU A 43 51.492 -77.922 -3.925 1.00 3.74 C ATOM 685 CG LEU A 43 51.524 -79.338 -4.520 1.00 6.32 C ATOM 686 CD1 LEU A 43 52.733 -80.081 -3.943 1.00 9.55 C ATOM 687 CD2 LEU A 43 50.242 -80.106 -4.147 1.00 6.41 C ATOM 688 H LEU A 43 51.772 -76.559 -6.186 1.00 0.00 H ATOM 689 HA LEU A 43 49.490 -77.570 -4.603 1.00 0.00 H ATOM 690 HB2 LEU A 43 52.465 -77.463 -4.035 1.00 0.00 H ATOM 691 HB3 LEU A 43 51.232 -77.970 -2.879 1.00 0.00 H ATOM 692 HG LEU A 43 51.615 -79.278 -5.595 1.00 0.00 H ATOM 693 HD11 LEU A 43 53.639 -79.683 -4.377 1.00 0.00 H ATOM 694 HD12 LEU A 43 52.654 -81.133 -4.176 1.00 0.00 H ATOM 695 HD13 LEU A 43 52.759 -79.950 -2.872 1.00 0.00 H ATOM 696 HD21 LEU A 43 49.969 -79.887 -3.126 1.00 0.00 H ATOM 697 HD22 LEU A 43 50.414 -81.168 -4.250 1.00 0.00 H ATOM 698 HD23 LEU A 43 49.441 -79.814 -4.804 1.00 0.00 H ATOM 699 N ILE A 44 49.090 -75.630 -3.190 1.00 4.58 N ATOM 700 CA ILE A 44 48.737 -74.431 -2.432 1.00 5.55 C ATOM 701 C ILE A 44 48.315 -74.783 -1.009 1.00 5.46 C ATOM 702 O ILE A 44 47.602 -75.763 -0.782 1.00 6.04 O ATOM 703 CB ILE A 44 47.601 -73.708 -3.162 1.00 6.80 C ATOM 704 CG1 ILE A 44 48.037 -73.498 -4.634 1.00 10.31 C ATOM 705 CG2 ILE A 44 47.313 -72.362 -2.472 1.00 7.39 C ATOM 706 CD1 ILE A 44 47.328 -72.300 -5.264 1.00 13.90 C ATOM 707 H ILE A 44 48.448 -76.368 -3.234 1.00 0.00 H ATOM 708 HA ILE A 44 49.584 -73.759 -2.392 1.00 0.00 H ATOM 709 HB ILE A 44 46.711 -74.321 -3.133 1.00 0.00 H ATOM 710 HG12 ILE A 44 49.105 -73.328 -4.678 1.00 0.00 H ATOM 711 HG13 ILE A 44 47.801 -74.387 -5.201 1.00 0.00 H ATOM 712 HG21 ILE A 44 46.400 -71.942 -2.872 1.00 0.00 H ATOM 713 HG22 ILE A 44 48.130 -71.681 -2.653 1.00 0.00 H ATOM 714 HG23 ILE A 44 47.198 -72.512 -1.409 1.00 0.00 H ATOM 715 HD11 ILE A 44 47.367 -72.382 -6.340 1.00 0.00 H ATOM 716 HD12 ILE A 44 47.824 -71.394 -4.952 1.00 0.00 H ATOM 717 HD13 ILE A 44 46.299 -72.279 -4.939 1.00 0.00 H ATOM 718 N PHE A 45 48.753 -73.958 -0.058 1.00 6.75 N ATOM 719 CA PHE A 45 48.413 -74.158 1.352 1.00 4.70 C ATOM 720 C PHE A 45 48.130 -72.818 2.013 1.00 6.34 C ATOM 721 O PHE A 45 48.909 -71.888 1.884 1.00 5.45 O ATOM 722 CB PHE A 45 49.555 -74.865 2.083 1.00 5.51 C ATOM 723 CG PHE A 45 49.194 -75.028 3.541 1.00 5.98 C ATOM 724 CD1 PHE A 45 48.200 -75.939 3.915 1.00 6.86 C ATOM 725 CD2 PHE A 45 49.852 -74.270 4.519 1.00 5.87 C ATOM 726 CE1 PHE A 45 47.863 -76.094 5.265 1.00 6.68 C ATOM 727 CE2 PHE A 45 49.515 -74.425 5.869 1.00 6.64 C ATOM 728 CZ PHE A 45 48.521 -75.337 6.242 1.00 6.84 C ATOM 729 H PHE A 45 49.303 -73.192 -0.318 1.00 0.00 H ATOM 730 HA PHE A 45 47.525 -74.774 1.421 1.00 0.00 H ATOM 731 HB2 PHE A 45 49.713 -75.836 1.641 1.00 0.00 H ATOM 732 HB3 PHE A 45 50.456 -74.280 1.996 1.00 0.00 H ATOM 733 HD1 PHE A 45 47.692 -76.523 3.161 1.00 0.00 H ATOM 734 HD2 PHE A 45 50.619 -73.566 4.231 1.00 0.00 H ATOM 735 HE1 PHE A 45 47.096 -76.797 5.554 1.00 0.00 H ATOM 736 HE2 PHE A 45 50.023 -73.841 6.623 1.00 0.00 H ATOM 737 HZ PHE A 45 48.261 -75.456 7.284 1.00 0.00 H ATOM 738 N ALA A 46 47.018 -72.729 2.725 1.00 6.53 N ATOM 739 CA ALA A 46 46.649 -71.497 3.414 1.00 7.15 C ATOM 740 C ALA A 46 46.720 -70.278 2.490 1.00 9.00 C ATOM 741 O ALA A 46 47.028 -69.170 2.931 1.00 11.15 O ATOM 742 CB ALA A 46 47.543 -71.308 4.641 1.00 8.99 C ATOM 743 H ALA A 46 46.437 -73.514 2.806 1.00 0.00 H ATOM 744 HA ALA A 46 45.630 -71.600 3.757 1.00 0.00 H ATOM 745 HB1 ALA A 46 48.510 -70.945 4.329 1.00 0.00 H ATOM 746 HB2 ALA A 46 47.661 -72.254 5.150 1.00 0.00 H ATOM 747 HB3 ALA A 46 47.089 -70.594 5.311 1.00 0.00 H ATOM 748 N GLY A 47 46.363 -70.480 1.224 1.00 9.35 N ATOM 749 CA GLY A 47 46.316 -69.373 0.265 1.00 11.68 C ATOM 750 C GLY A 47 47.660 -69.010 -0.377 1.00 11.14 C ATOM 751 O GLY A 47 47.701 -68.095 -1.200 1.00 13.93 O ATOM 752 H GLY A 47 46.070 -71.371 0.941 1.00 0.00 H ATOM 753 HA2 GLY A 47 45.627 -69.629 -0.526 1.00 0.00 H ATOM 754 HA3 GLY A 47 45.933 -68.500 0.774 1.00 0.00 H ATOM 755 N LYS A 48 48.759 -69.695 -0.026 1.00 10.47 N ATOM 756 CA LYS A 48 50.073 -69.376 -0.619 1.00 8.82 C ATOM 757 C LYS A 48 50.565 -70.515 -1.512 1.00 7.68 C ATOM 758 O LYS A 48 50.418 -71.693 -1.173 1.00 6.47 O ATOM 759 CB LYS A 48 51.113 -69.101 0.485 1.00 9.74 C ATOM 760 CG LYS A 48 50.943 -70.084 1.632 1.00 14.14 C ATOM 761 CD LYS A 48 52.049 -69.861 2.663 1.00 16.32 C ATOM 762 CE LYS A 48 51.879 -70.849 3.819 1.00 20.04 C ATOM 763 NZ LYS A 48 52.852 -70.522 4.900 1.00 23.92 N ATOM 764 H LYS A 48 48.699 -70.407 0.639 1.00 0.00 H ATOM 765 HA LYS A 48 49.989 -68.472 -1.207 1.00 0.00 H ATOM 766 HB2 LYS A 48 52.110 -69.196 0.077 1.00 0.00 H ATOM 767 HB3 LYS A 48 50.979 -68.096 0.859 1.00 0.00 H ATOM 768 HG2 LYS A 48 49.985 -69.914 2.097 1.00 0.00 H ATOM 769 HG3 LYS A 48 50.999 -71.093 1.255 1.00 0.00 H ATOM 770 HD2 LYS A 48 53.012 -70.013 2.196 1.00 0.00 H ATOM 771 HD3 LYS A 48 51.989 -68.852 3.043 1.00 0.00 H ATOM 772 HE2 LYS A 48 50.874 -70.781 4.207 1.00 0.00 H ATOM 773 HE3 LYS A 48 52.061 -71.853 3.464 1.00 0.00 H ATOM 774 HZ1 LYS A 48 53.797 -70.861 4.631 1.00 0.00 H ATOM 775 HZ2 LYS A 48 52.555 -70.983 5.784 1.00 0.00 H ATOM 776 HZ3 LYS A 48 52.883 -69.492 5.039 1.00 0.00 H ATOM 777 N GLN A 49 51.161 -70.153 -2.646 1.00 8.89 N ATOM 778 CA GLN A 49 51.688 -71.150 -3.574 1.00 7.18 C ATOM 779 C GLN A 49 53.017 -71.665 -3.028 1.00 8.23 C ATOM 780 O GLN A 49 53.905 -70.876 -2.705 1.00 9.70 O ATOM 781 CB GLN A 49 51.874 -70.504 -4.949 1.00 11.67 C ATOM 782 CG GLN A 49 51.965 -71.582 -6.031 1.00 15.82 C ATOM 783 CD GLN A 49 52.105 -70.931 -7.403 1.00 20.21 C ATOM 784 OE1 GLN A 49 52.231 -71.625 -8.412 1.00 23.23 O ATOM 785 NE2 GLN A 49 52.094 -69.629 -7.500 1.00 20.67 N ATOM 786 H GLN A 49 51.261 -69.201 -2.862 1.00 0.00 H ATOM 787 HA GLN A 49 50.988 -71.971 -3.650 1.00 0.00 H ATOM 788 HB2 GLN A 49 51.027 -69.860 -5.131 1.00 0.00 H ATOM 789 HB3 GLN A 49 52.778 -69.913 -4.950 1.00 0.00 H ATOM 790 HG2 GLN A 49 52.825 -72.208 -5.841 1.00 0.00 H ATOM 791 HG3 GLN A 49 51.070 -72.186 -6.012 1.00 0.00 H ATOM 792 HE21 GLN A 49 51.995 -69.079 -6.695 1.00 0.00 H ATOM 793 HE22 GLN A 49 52.183 -69.203 -8.378 1.00 0.00 H ATOM 794 N LEU A 50 53.152 -72.985 -2.912 1.00 6.51 N ATOM 795 CA LEU A 50 54.387 -73.568 -2.385 1.00 7.41 C ATOM 796 C LEU A 50 55.421 -73.763 -3.494 1.00 8.27 C ATOM 797 O LEU A 50 55.094 -74.214 -4.591 1.00 8.34 O ATOM 798 CB LEU A 50 54.091 -74.916 -1.727 1.00 7.13 C ATOM 799 CG LEU A 50 52.923 -74.780 -0.745 1.00 7.53 C ATOM 800 CD1 LEU A 50 52.616 -76.152 -0.140 1.00 8.14 C ATOM 801 CD2 LEU A 50 53.280 -73.792 0.372 1.00 9.11 C ATOM 802 H LEU A 50 52.412 -73.572 -3.171 1.00 0.00 H ATOM 803 HA LEU A 50 54.802 -72.909 -1.637 1.00 0.00 H ATOM 804 HB2 LEU A 50 53.843 -75.651 -2.481 1.00 0.00 H ATOM 805 HB3 LEU A 50 54.976 -75.245 -1.204 1.00 0.00 H ATOM 806 HG LEU A 50 52.056 -74.424 -1.282 1.00 0.00 H ATOM 807 HD11 LEU A 50 53.403 -76.428 0.546 1.00 0.00 H ATOM 808 HD12 LEU A 50 52.552 -76.887 -0.929 1.00 0.00 H ATOM 809 HD13 LEU A 50 51.676 -76.111 0.389 1.00 0.00 H ATOM 810 HD21 LEU A 50 52.630 -73.951 1.219 1.00 0.00 H ATOM 811 HD22 LEU A 50 53.155 -72.782 0.012 1.00 0.00 H ATOM 812 HD23 LEU A 50 54.301 -73.941 0.672 1.00 0.00 H ATOM 813 N GLU A 51 56.677 -73.403 -3.197 1.00 9.43 N ATOM 814 CA GLU A 51 57.756 -73.529 -4.187 1.00 11.90 C ATOM 815 C GLU A 51 58.458 -74.885 -4.096 1.00 11.49 C ATOM 816 O GLU A 51 58.503 -75.512 -3.037 1.00 9.88 O ATOM 817 CB GLU A 51 58.770 -72.397 -4.019 1.00 16.56 C ATOM 818 CG GLU A 51 58.133 -71.077 -4.458 1.00 26.06 C ATOM 819 CD GLU A 51 59.128 -69.933 -4.297 1.00 29.86 C ATOM 820 OE1 GLU A 51 60.124 -70.132 -3.622 1.00 32.13 O ATOM 821 OE2 GLU A 51 58.879 -68.875 -4.851 1.00 33.44 O ATOM 822 H GLU A 51 56.877 -73.032 -2.314 1.00 0.00 H ATOM 823 HA GLU A 51 57.315 -73.461 -5.172 1.00 0.00 H ATOM 824 HB2 GLU A 51 59.074 -72.338 -2.984 1.00 0.00 H ATOM 825 HB3 GLU A 51 59.632 -72.594 -4.640 1.00 0.00 H ATOM 826 HG2 GLU A 51 57.850 -71.163 -5.497 1.00 0.00 H ATOM 827 HG3 GLU A 51 57.250 -70.873 -3.870 1.00 0.00 H ATOM 828 N ASP A 52 58.960 -75.344 -5.245 1.00 12.71 N ATOM 829 CA ASP A 52 59.613 -76.651 -5.322 1.00 16.56 C ATOM 830 C ASP A 52 60.950 -76.701 -4.564 1.00 15.83 C ATOM 831 O ASP A 52 61.432 -77.785 -4.237 1.00 17.21 O ATOM 832 CB ASP A 52 59.829 -77.034 -6.785 1.00 21.05 C ATOM 833 CG ASP A 52 58.484 -77.281 -7.452 1.00 25.12 C ATOM 834 OD1 ASP A 52 57.480 -77.153 -6.774 1.00 28.37 O ATOM 835 OD2 ASP A 52 58.478 -77.590 -8.632 1.00 25.82 O ATOM 836 H ASP A 52 58.864 -74.821 -6.062 1.00 0.00 H ATOM 837 HA ASP A 52 58.974 -77.382 -4.875 1.00 0.00 H ATOM 838 HB2 ASP A 52 60.347 -76.245 -7.303 1.00 0.00 H ATOM 839 HB3 ASP A 52 60.406 -77.937 -6.826 1.00 0.00 H ATOM 840 N GLY A 53 61.556 -75.547 -4.298 1.00 15.00 N ATOM 841 CA GLY A 53 62.849 -75.508 -3.590 1.00 11.77 C ATOM 842 C GLY A 53 62.700 -75.350 -2.068 1.00 11.10 C ATOM 843 O GLY A 53 63.703 -75.248 -1.361 1.00 11.25 O ATOM 844 H GLY A 53 61.141 -74.707 -4.587 1.00 0.00 H ATOM 845 HA2 GLY A 53 63.388 -76.426 -3.785 1.00 0.00 H ATOM 846 HA3 GLY A 53 63.421 -74.680 -3.980 1.00 0.00 H ATOM 847 N ARG A 54 61.472 -75.346 -1.561 1.00 8.53 N ATOM 848 CA ARG A 54 61.250 -75.215 -0.103 1.00 9.05 C ATOM 849 C ARG A 54 60.748 -76.540 0.504 1.00 8.96 C ATOM 850 O ARG A 54 60.325 -77.444 -0.221 1.00 11.60 O ATOM 851 CB ARG A 54 60.216 -74.119 0.161 1.00 7.97 C ATOM 852 CG ARG A 54 60.692 -72.740 -0.323 1.00 9.62 C ATOM 853 CD ARG A 54 62.003 -72.334 0.356 1.00 12.20 C ATOM 854 NE ARG A 54 62.225 -70.901 0.197 1.00 18.23 N ATOM 855 CZ ARG A 54 63.187 -70.277 0.869 1.00 22.08 C ATOM 856 NH1 ARG A 54 64.310 -70.893 1.123 1.00 23.38 N ATOM 857 NH2 ARG A 54 63.008 -69.050 1.278 1.00 25.50 N ATOM 858 H ARG A 54 60.698 -75.445 -2.161 1.00 0.00 H ATOM 859 HA ARG A 54 62.174 -74.961 0.389 1.00 0.00 H ATOM 860 HB2 ARG A 54 59.314 -74.370 -0.367 1.00 0.00 H ATOM 861 HB3 ARG A 54 60.008 -74.073 1.220 1.00 0.00 H ATOM 862 HG2 ARG A 54 60.797 -72.727 -1.398 1.00 0.00 H ATOM 863 HG3 ARG A 54 59.932 -72.015 -0.072 1.00 0.00 H ATOM 864 HD2 ARG A 54 61.943 -72.568 1.407 1.00 0.00 H ATOM 865 HD3 ARG A 54 62.828 -72.870 -0.088 1.00 0.00 H ATOM 866 HE ARG A 54 61.655 -70.391 -0.416 1.00 0.00 H ATOM 867 HH11 ARG A 54 64.445 -71.835 0.813 1.00 0.00 H ATOM 868 HH12 ARG A 54 65.035 -70.424 1.627 1.00 0.00 H ATOM 869 HH21 ARG A 54 62.147 -68.579 1.086 1.00 0.00 H ATOM 870 HH22 ARG A 54 63.733 -68.581 1.782 1.00 0.00 H ATOM 871 N THR A 55 60.802 -76.646 1.850 1.00 9.05 N ATOM 872 CA THR A 55 60.349 -77.864 2.557 1.00 9.03 C ATOM 873 C THR A 55 59.019 -77.639 3.275 1.00 8.15 C ATOM 874 O THR A 55 58.570 -76.509 3.459 1.00 5.91 O ATOM 875 CB THR A 55 61.348 -78.307 3.633 1.00 11.15 C ATOM 876 OG1 THR A 55 61.415 -77.321 4.655 1.00 11.95 O ATOM 877 CG2 THR A 55 62.735 -78.499 3.017 1.00 11.71 C ATOM 878 H THR A 55 61.148 -75.890 2.368 1.00 0.00 H ATOM 879 HA THR A 55 60.227 -78.661 1.848 1.00 0.00 H ATOM 880 HB THR A 55 61.018 -79.246 4.052 1.00 0.00 H ATOM 881 HG1 THR A 55 61.819 -77.722 5.429 1.00 0.00 H ATOM 882 HG21 THR A 55 63.348 -79.084 3.690 1.00 0.00 H ATOM 883 HG22 THR A 55 63.194 -77.536 2.856 1.00 0.00 H ATOM 884 HG23 THR A 55 62.642 -79.017 2.074 1.00 0.00 H ATOM 885 N LEU A 56 58.417 -78.753 3.710 1.00 6.91 N ATOM 886 CA LEU A 56 57.155 -78.694 4.456 1.00 8.29 C ATOM 887 C LEU A 56 57.332 -77.884 5.740 1.00 8.05 C ATOM 888 O LEU A 56 56.476 -77.068 6.082 1.00 10.17 O ATOM 889 CB LEU A 56 56.669 -80.101 4.837 1.00 6.60 C ATOM 890 CG LEU A 56 56.380 -80.947 3.592 1.00 7.73 C ATOM 891 CD1 LEU A 56 56.050 -82.375 4.035 1.00 9.85 C ATOM 892 CD2 LEU A 56 55.183 -80.371 2.822 1.00 8.64 C ATOM 893 H LEU A 56 58.836 -79.625 3.527 1.00 0.00 H ATOM 894 HA LEU A 56 56.404 -78.213 3.859 1.00 0.00 H ATOM 895 HB2 LEU A 56 57.433 -80.590 5.422 1.00 0.00 H ATOM 896 HB3 LEU A 56 55.769 -80.018 5.427 1.00 0.00 H ATOM 897 HG LEU A 56 57.259 -80.969 2.966 1.00 0.00 H ATOM 898 HD11 LEU A 56 55.936 -83.004 3.164 1.00 0.00 H ATOM 899 HD12 LEU A 56 55.130 -82.374 4.600 1.00 0.00 H ATOM 900 HD13 LEU A 56 56.851 -82.755 4.651 1.00 0.00 H ATOM 901 HD21 LEU A 56 54.413 -80.078 3.521 1.00 0.00 H ATOM 902 HD22 LEU A 56 54.789 -81.120 2.152 1.00 0.00 H ATOM 903 HD23 LEU A 56 55.492 -79.516 2.254 1.00 0.00 H ATOM 904 N SER A 57 58.434 -78.123 6.471 1.00 8.92 N ATOM 905 CA SER A 57 58.649 -77.402 7.724 1.00 9.00 C ATOM 906 C SER A 57 58.767 -75.899 7.500 1.00 9.44 C ATOM 907 O SER A 57 58.411 -75.106 8.372 1.00 10.91 O ATOM 908 CB SER A 57 59.886 -77.907 8.469 1.00 10.32 C ATOM 909 OG SER A 57 61.035 -77.703 7.655 1.00 13.59 O ATOM 910 H SER A 57 59.078 -78.795 6.191 1.00 0.00 H ATOM 911 HA SER A 57 57.785 -77.571 8.352 1.00 0.00 H ATOM 912 HB2 SER A 57 59.990 -77.333 9.373 1.00 0.00 H ATOM 913 HB3 SER A 57 59.764 -78.961 8.678 1.00 0.00 H ATOM 914 HG SER A 57 60.789 -77.117 6.936 1.00 0.00 H ATOM 915 N ASP A 58 59.270 -75.508 6.343 1.00 9.11 N ATOM 916 CA ASP A 58 59.428 -74.089 6.050 1.00 7.91 C ATOM 917 C ASP A 58 58.068 -73.402 6.024 1.00 9.12 C ATOM 918 O ASP A 58 57.961 -72.206 6.295 1.00 8.61 O ATOM 919 CB ASP A 58 60.127 -73.902 4.702 1.00 8.41 C ATOM 920 CG ASP A 58 61.587 -74.329 4.806 1.00 11.50 C ATOM 921 OD1 ASP A 58 62.091 -74.381 5.916 1.00 10.05 O ATOM 922 OD2 ASP A 58 62.180 -74.596 3.774 1.00 11.70 O ATOM 923 H ASP A 58 59.555 -76.181 5.684 1.00 0.00 H ATOM 924 HA ASP A 58 60.032 -73.638 6.823 1.00 0.00 H ATOM 925 HB2 ASP A 58 59.631 -74.493 3.949 1.00 0.00 H ATOM 926 HB3 ASP A 58 60.081 -72.863 4.409 1.00 0.00 H ATOM 927 N TYR A 59 57.025 -74.165 5.690 1.00 7.97 N ATOM 928 CA TYR A 59 55.667 -73.618 5.626 1.00 8.45 C ATOM 929 C TYR A 59 54.870 -73.952 6.887 1.00 10.98 C ATOM 930 O TYR A 59 53.648 -73.808 6.909 1.00 12.95 O ATOM 931 CB TYR A 59 54.918 -74.164 4.415 1.00 7.94 C ATOM 932 CG TYR A 59 55.582 -73.676 3.150 1.00 6.91 C ATOM 933 CD1 TYR A 59 55.572 -72.313 2.828 1.00 4.59 C ATOM 934 CD2 TYR A 59 56.212 -74.591 2.297 1.00 6.98 C ATOM 935 CE1 TYR A 59 56.192 -71.868 1.653 1.00 5.39 C ATOM 936 CE2 TYR A 59 56.827 -74.148 1.128 1.00 6.52 C ATOM 937 CZ TYR A 59 56.818 -72.786 0.802 1.00 6.76 C ATOM 938 OH TYR A 59 57.429 -72.349 -0.355 1.00 7.63 O ATOM 939 H TYR A 59 57.168 -75.115 5.492 1.00 0.00 H ATOM 940 HA TYR A 59 55.723 -72.541 5.558 1.00 0.00 H ATOM 941 HB2 TYR A 59 54.928 -75.245 4.425 1.00 0.00 H ATOM 942 HB3 TYR A 59 53.899 -73.812 4.456 1.00 0.00 H ATOM 943 HD1 TYR A 59 55.087 -71.606 3.484 1.00 0.00 H ATOM 944 HD2 TYR A 59 56.223 -75.643 2.544 1.00 0.00 H ATOM 945 HE1 TYR A 59 56.187 -70.817 1.403 1.00 0.00 H ATOM 946 HE2 TYR A 59 57.301 -74.858 0.474 1.00 0.00 H ATOM 947 HH TYR A 59 57.586 -71.406 -0.270 1.00 0.00 H ATOM 948 N ASN A 60 55.568 -74.394 7.936 1.00 12.38 N ATOM 949 CA ASN A 60 54.946 -74.743 9.212 1.00 13.94 C ATOM 950 C ASN A 60 53.752 -75.678 9.034 1.00 14.16 C ATOM 951 O ASN A 60 52.750 -75.554 9.737 1.00 14.26 O ATOM 952 CB ASN A 60 54.516 -73.486 9.975 1.00 19.23 C ATOM 953 CG ASN A 60 53.304 -72.849 9.304 1.00 22.65 C ATOM 954 OD1 ASN A 60 53.456 -71.999 8.427 1.00 25.45 O ATOM 955 ND2 ASN A 60 52.103 -73.214 9.662 1.00 24.09 N ATOM 956 H ASN A 60 56.535 -74.486 7.853 1.00 0.00 H ATOM 957 HA ASN A 60 55.687 -75.258 9.805 1.00 0.00 H ATOM 958 HB2 ASN A 60 54.263 -73.753 10.991 1.00 0.00 H ATOM 959 HB3 ASN A 60 55.331 -72.778 9.985 1.00 0.00 H ATOM 960 HD21 ASN A 60 51.985 -73.894 10.358 1.00 0.00 H ATOM 961 HD22 ASN A 60 51.320 -72.808 9.235 1.00 0.00 H ATOM 962 N ILE A 61 53.873 -76.629 8.115 1.00 11.08 N ATOM 963 CA ILE A 61 52.799 -77.595 7.888 1.00 11.78 C ATOM 964 C ILE A 61 52.915 -78.688 8.949 1.00 13.74 C ATOM 965 O ILE A 61 53.975 -79.292 9.114 1.00 14.60 O ATOM 966 CB ILE A 61 52.907 -78.139 6.458 1.00 11.80 C ATOM 967 CG1 ILE A 61 52.635 -76.989 5.489 1.00 11.56 C ATOM 968 CG2 ILE A 61 51.873 -79.241 6.220 1.00 13.29 C ATOM 969 CD1 ILE A 61 52.941 -77.421 4.054 1.00 11.42 C ATOM 970 H ILE A 61 54.707 -76.701 7.602 1.00 0.00 H ATOM 971 HA ILE A 61 51.847 -77.097 8.015 1.00 0.00 H ATOM 972 HB ILE A 61 53.901 -78.526 6.295 1.00 0.00 H ATOM 973 HG12 ILE A 61 51.596 -76.702 5.562 1.00 0.00 H ATOM 974 HG13 ILE A 61 53.255 -76.147 5.750 1.00 0.00 H ATOM 975 HG21 ILE A 61 52.010 -79.654 5.231 1.00 0.00 H ATOM 976 HG22 ILE A 61 50.887 -78.818 6.296 1.00 0.00 H ATOM 977 HG23 ILE A 61 51.991 -80.023 6.955 1.00 0.00 H ATOM 978 HD11 ILE A 61 52.692 -76.618 3.376 1.00 0.00 H ATOM 979 HD12 ILE A 61 52.355 -78.294 3.808 1.00 0.00 H ATOM 980 HD13 ILE A 61 53.991 -77.655 3.965 1.00 0.00 H ATOM 981 N GLN A 62 51.829 -78.907 9.707 1.00 13.97 N ATOM 982 CA GLN A 62 51.816 -79.888 10.801 1.00 15.52 C ATOM 983 C GLN A 62 50.998 -81.133 10.448 1.00 13.94 C ATOM 984 O GLN A 62 50.300 -81.176 9.435 1.00 12.15 O ATOM 985 CB GLN A 62 51.223 -79.215 12.040 1.00 19.53 C ATOM 986 CG GLN A 62 52.207 -78.171 12.573 1.00 26.38 C ATOM 987 CD GLN A 62 51.629 -77.492 13.810 1.00 30.61 C ATOM 988 OE1 GLN A 62 51.843 -76.298 14.022 1.00 33.23 O ATOM 989 NE2 GLN A 62 50.907 -78.186 14.646 1.00 32.71 N ATOM 990 H GLN A 62 51.026 -78.371 9.546 1.00 0.00 H ATOM 991 HA GLN A 62 52.833 -80.189 11.004 1.00 0.00 H ATOM 992 HB2 GLN A 62 50.293 -78.733 11.776 1.00 0.00 H ATOM 993 HB3 GLN A 62 51.041 -79.958 12.802 1.00 0.00 H ATOM 994 HG2 GLN A 62 53.137 -78.656 12.834 1.00 0.00 H ATOM 995 HG3 GLN A 62 52.391 -77.429 11.810 1.00 0.00 H ATOM 996 HE21 GLN A 62 50.741 -79.137 14.477 1.00 0.00 H ATOM 997 HE22 GLN A 62 50.533 -77.758 15.444 1.00 0.00 H ATOM 998 N LYS A 63 51.130 -82.153 11.295 1.00 11.73 N ATOM 999 CA LYS A 63 50.423 -83.406 11.041 1.00 11.97 C ATOM 1000 C LYS A 63 48.934 -83.171 10.788 1.00 10.41 C ATOM 1001 O LYS A 63 48.307 -82.311 11.407 1.00 9.59 O ATOM 1002 CB LYS A 63 50.567 -84.406 12.190 1.00 13.73 C ATOM 1003 CG LYS A 63 50.087 -83.755 13.489 1.00 16.98 C ATOM 1004 CD LYS A 63 50.298 -84.726 14.652 1.00 20.19 C ATOM 1005 CE LYS A 63 49.626 -84.174 15.911 1.00 23.42 C ATOM 1006 NZ LYS A 63 49.742 -85.172 17.011 1.00 25.97 N ATOM 1007 H LYS A 63 51.733 -82.069 12.060 1.00 0.00 H ATOM 1008 HA LYS A 63 50.851 -83.862 10.158 1.00 0.00 H ATOM 1009 HB2 LYS A 63 49.967 -85.281 11.983 1.00 0.00 H ATOM 1010 HB3 LYS A 63 51.602 -84.694 12.302 1.00 0.00 H ATOM 1011 HG2 LYS A 63 50.651 -82.850 13.666 1.00 0.00 H ATOM 1012 HG3 LYS A 63 49.038 -83.516 13.407 1.00 0.00 H ATOM 1013 HD2 LYS A 63 49.863 -85.683 14.402 1.00 0.00 H ATOM 1014 HD3 LYS A 63 51.355 -84.847 14.833 1.00 0.00 H ATOM 1015 HE2 LYS A 63 50.112 -83.255 16.205 1.00 0.00 H ATOM 1016 HE3 LYS A 63 48.583 -83.980 15.707 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 48.827 -85.262 17.495 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 50.466 -84.857 17.690 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 50.015 -86.094 16.616 1.00 0.00 H ATOM 1020 N GLU A 64 48.395 -83.944 9.848 1.00 10.04 N ATOM 1021 CA GLU A 64 46.990 -83.853 9.449 1.00 10.94 C ATOM 1022 C GLU A 64 46.658 -82.537 8.758 1.00 9.74 C ATOM 1023 O GLU A 64 45.491 -82.152 8.689 1.00 9.42 O ATOM 1024 CB GLU A 64 45.999 -84.063 10.597 1.00 18.31 C ATOM 1025 CG GLU A 64 46.131 -85.492 11.129 1.00 24.16 C ATOM 1026 CD GLU A 64 44.990 -85.786 12.098 1.00 29.00 C ATOM 1027 OE1 GLU A 64 44.333 -84.845 12.511 1.00 31.72 O ATOM 1028 OE2 GLU A 64 44.791 -86.948 12.411 1.00 32.61 O ATOM 1029 H GLU A 64 48.969 -84.594 9.390 1.00 0.00 H ATOM 1030 HA GLU A 64 46.797 -84.598 8.693 1.00 0.00 H ATOM 1031 HB2 GLU A 64 46.209 -83.355 11.383 1.00 0.00 H ATOM 1032 HB3 GLU A 64 44.989 -83.909 10.246 1.00 0.00 H ATOM 1033 HG2 GLU A 64 46.085 -86.176 10.296 1.00 0.00 H ATOM 1034 HG3 GLU A 64 47.069 -85.603 11.655 1.00 0.00 H ATOM 1035 N SER A 65 47.656 -81.885 8.179 1.00 6.85 N ATOM 1036 CA SER A 65 47.425 -80.664 7.421 1.00 6.90 C ATOM 1037 C SER A 65 46.873 -81.053 6.057 1.00 4.72 C ATOM 1038 O SER A 65 47.197 -82.117 5.529 1.00 3.91 O ATOM 1039 CB SER A 65 48.726 -79.888 7.260 1.00 7.28 C ATOM 1040 OG SER A 65 49.092 -79.311 8.506 1.00 10.56 O ATOM 1041 H SER A 65 48.560 -82.256 8.245 1.00 0.00 H ATOM 1042 HA SER A 65 46.697 -80.042 7.922 1.00 0.00 H ATOM 1043 HB2 SER A 65 49.504 -80.563 6.944 1.00 0.00 H ATOM 1044 HB3 SER A 65 48.592 -79.121 6.510 1.00 0.00 H ATOM 1045 HG SER A 65 48.431 -79.563 9.155 1.00 0.00 H ATOM 1046 N THR A 66 46.037 -80.183 5.482 1.00 4.48 N ATOM 1047 CA THR A 66 45.445 -80.440 4.169 1.00 3.80 C ATOM 1048 C THR A 66 46.030 -79.478 3.136 1.00 4.60 C ATOM 1049 O THR A 66 45.983 -78.259 3.299 1.00 5.33 O ATOM 1050 CB THR A 66 43.926 -80.254 4.225 1.00 2.85 C ATOM 1051 OG1 THR A 66 43.375 -81.162 5.169 1.00 2.15 O ATOM 1052 CG2 THR A 66 43.327 -80.527 2.844 1.00 3.40 C ATOM 1053 H THR A 66 45.818 -79.350 5.945 1.00 0.00 H ATOM 1054 HA THR A 66 45.663 -81.457 3.856 1.00 0.00 H ATOM 1055 HB THR A 66 43.698 -79.241 4.517 1.00 0.00 H ATOM 1056 HG1 THR A 66 43.717 -82.037 4.974 1.00 0.00 H ATOM 1057 HG21 THR A 66 43.762 -81.427 2.434 1.00 0.00 H ATOM 1058 HG22 THR A 66 43.538 -79.695 2.190 1.00 0.00 H ATOM 1059 HG23 THR A 66 42.258 -80.653 2.934 1.00 0.00 H ATOM 1060 N LEU A 67 46.541 -80.055 2.053 1.00 4.17 N ATOM 1061 CA LEU A 67 47.102 -79.295 0.939 1.00 3.85 C ATOM 1062 C LEU A 67 46.086 -79.316 -0.194 1.00 3.80 C ATOM 1063 O LEU A 67 45.239 -80.205 -0.274 1.00 5.54 O ATOM 1064 CB LEU A 67 48.419 -79.950 0.474 1.00 7.18 C ATOM 1065 CG LEU A 67 49.610 -79.357 1.227 1.00 9.67 C ATOM 1066 CD1 LEU A 67 49.385 -79.468 2.738 1.00 8.12 C ATOM 1067 CD2 LEU A 67 50.895 -80.099 0.832 1.00 11.66 C ATOM 1068 H LEU A 67 46.507 -81.029 1.974 1.00 0.00 H ATOM 1069 HA LEU A 67 47.275 -78.271 1.242 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.370 -81.010 0.667 1.00 0.00 H ATOM 1071 HB3 LEU A 67 48.556 -79.787 -0.587 1.00 0.00 H ATOM 1072 HG LEU A 67 49.704 -78.326 0.955 1.00 0.00 H ATOM 1073 HD11 LEU A 67 50.325 -79.332 3.253 1.00 0.00 H ATOM 1074 HD12 LEU A 67 48.982 -80.441 2.973 1.00 0.00 H ATOM 1075 HD13 LEU A 67 48.690 -78.704 3.055 1.00 0.00 H ATOM 1076 HD21 LEU A 67 50.698 -81.157 0.760 1.00 0.00 H ATOM 1077 HD22 LEU A 67 51.658 -79.925 1.577 1.00 0.00 H ATOM 1078 HD23 LEU A 67 51.238 -79.733 -0.124 1.00 0.00 H ATOM 1079 N HIS A 68 46.187 -78.325 -1.083 1.00 2.94 N ATOM 1080 CA HIS A 68 45.297 -78.219 -2.233 1.00 4.17 C ATOM 1081 C HIS A 68 46.117 -78.392 -3.503 1.00 5.32 C ATOM 1082 O HIS A 68 47.158 -77.754 -3.669 1.00 7.70 O ATOM 1083 CB HIS A 68 44.629 -76.841 -2.252 1.00 5.57 C ATOM 1084 CG HIS A 68 43.717 -76.693 -1.069 1.00 9.95 C ATOM 1085 ND1 HIS A 68 44.162 -76.177 0.136 1.00 13.74 N ATOM 1086 CD2 HIS A 68 42.386 -76.977 -0.888 1.00 12.79 C ATOM 1087 CE1 HIS A 68 43.120 -76.165 0.983 1.00 14.75 C ATOM 1088 NE2 HIS A 68 42.010 -76.643 0.411 1.00 16.30 N ATOM 1089 H HIS A 68 46.885 -77.649 -0.971 1.00 0.00 H ATOM 1090 HA HIS A 68 44.542 -78.991 -2.184 1.00 0.00 H ATOM 1091 HB2 HIS A 68 45.393 -76.078 -2.205 1.00 0.00 H ATOM 1092 HB3 HIS A 68 44.070 -76.720 -3.166 1.00 0.00 H ATOM 1093 HD1 HIS A 68 45.073 -75.875 0.335 1.00 0.00 H ATOM 1094 HD2 HIS A 68 41.731 -77.396 -1.638 1.00 0.00 H ATOM 1095 HE1 HIS A 68 43.172 -75.805 1.999 1.00 0.00 H ATOM 1096 N LEU A 69 45.650 -79.254 -4.402 1.00 5.29 N ATOM 1097 CA LEU A 69 46.351 -79.505 -5.661 1.00 3.97 C ATOM 1098 C LEU A 69 45.593 -78.818 -6.789 1.00 5.07 C ATOM 1099 O LEU A 69 44.376 -78.966 -6.907 1.00 4.34 O ATOM 1100 CB LEU A 69 46.406 -81.020 -5.940 1.00 6.08 C ATOM 1101 CG LEU A 69 47.135 -81.337 -7.256 1.00 7.37 C ATOM 1102 CD1 LEU A 69 48.643 -81.138 -7.092 1.00 6.87 C ATOM 1103 CD2 LEU A 69 46.863 -82.795 -7.637 1.00 9.96 C ATOM 1104 H LEU A 69 44.819 -79.735 -4.216 1.00 0.00 H ATOM 1105 HA LEU A 69 47.352 -79.103 -5.619 1.00 0.00 H ATOM 1106 HB2 LEU A 69 46.916 -81.510 -5.124 1.00 0.00 H ATOM 1107 HB3 LEU A 69 45.396 -81.400 -5.998 1.00 0.00 H ATOM 1108 HG LEU A 69 46.773 -80.694 -8.037 1.00 0.00 H ATOM 1109 HD11 LEU A 69 48.975 -81.613 -6.181 1.00 0.00 H ATOM 1110 HD12 LEU A 69 48.870 -80.084 -7.057 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.153 -81.584 -7.930 1.00 0.00 H ATOM 1112 HD21 LEU A 69 47.177 -83.441 -6.831 1.00 0.00 H ATOM 1113 HD22 LEU A 69 47.414 -83.042 -8.533 1.00 0.00 H ATOM 1114 HD23 LEU A 69 45.807 -82.930 -7.816 1.00 0.00 H ATOM 1115 N VAL A 70 46.321 -78.072 -7.636 1.00 4.29 N ATOM 1116 CA VAL A 70 45.758 -77.361 -8.778 1.00 6.26 C ATOM 1117 C VAL A 70 46.441 -77.877 -10.034 1.00 9.22 C ATOM 1118 O VAL A 70 47.606 -78.272 -10.015 1.00 9.36 O ATOM 1119 CB VAL A 70 45.978 -75.849 -8.593 1.00 8.69 C ATOM 1120 CG1 VAL A 70 46.000 -75.108 -9.938 1.00 9.76 C ATOM 1121 CG2 VAL A 70 44.858 -75.273 -7.731 1.00 8.54 C ATOM 1122 H VAL A 70 47.280 -78.000 -7.495 1.00 0.00 H ATOM 1123 HA VAL A 70 44.710 -77.578 -8.850 1.00 0.00 H ATOM 1124 HB VAL A 70 46.903 -75.710 -8.070 1.00 0.00 H ATOM 1125 HG11 VAL A 70 45.978 -74.043 -9.761 1.00 0.00 H ATOM 1126 HG12 VAL A 70 45.135 -75.393 -10.518 1.00 0.00 H ATOM 1127 HG13 VAL A 70 46.896 -75.364 -10.482 1.00 0.00 H ATOM 1128 HG21 VAL A 70 45.141 -74.286 -7.397 1.00 0.00 H ATOM 1129 HG22 VAL A 70 44.705 -75.912 -6.875 1.00 0.00 H ATOM 1130 HG23 VAL A 70 43.950 -75.215 -8.310 1.00 0.00 H ATOM 1131 N LEU A 71 45.685 -77.872 -11.122 1.00 12.71 N ATOM 1132 CA LEU A 71 46.179 -78.342 -12.415 1.00 16.06 C ATOM 1133 C LEU A 71 46.457 -77.154 -13.327 1.00 18.09 C ATOM 1134 O LEU A 71 45.701 -76.183 -13.348 1.00 19.26 O ATOM 1135 CB LEU A 71 45.141 -79.259 -13.068 1.00 17.10 C ATOM 1136 CG LEU A 71 44.751 -80.379 -12.096 1.00 19.37 C ATOM 1137 CD1 LEU A 71 43.713 -81.287 -12.761 1.00 17.51 C ATOM 1138 CD2 LEU A 71 45.992 -81.206 -11.722 1.00 19.57 C ATOM 1139 H LEU A 71 44.768 -77.542 -11.051 1.00 0.00 H ATOM 1140 HA LEU A 71 47.097 -78.895 -12.277 1.00 0.00 H ATOM 1141 HB2 LEU A 71 44.263 -78.683 -13.324 1.00 0.00 H ATOM 1142 HB3 LEU A 71 45.559 -79.693 -13.964 1.00 0.00 H ATOM 1143 HG LEU A 71 44.324 -79.944 -11.204 1.00 0.00 H ATOM 1144 HD11 LEU A 71 43.590 -82.184 -12.171 1.00 0.00 H ATOM 1145 HD12 LEU A 71 44.049 -81.552 -13.753 1.00 0.00 H ATOM 1146 HD13 LEU A 71 42.769 -80.768 -12.827 1.00 0.00 H ATOM 1147 HD21 LEU A 71 46.536 -80.702 -10.936 1.00 0.00 H ATOM 1148 HD22 LEU A 71 46.630 -81.318 -12.586 1.00 0.00 H ATOM 1149 HD23 LEU A 71 45.687 -82.183 -11.373 1.00 0.00 H ATOM 1150 N ARG A 72 47.555 -77.237 -14.075 1.00 21.47 N ATOM 1151 CA ARG A 72 47.951 -76.170 -14.989 1.00 25.83 C ATOM 1152 C ARG A 72 48.005 -76.702 -16.419 1.00 27.74 C ATOM 1153 O ARG A 72 48.506 -77.799 -16.664 1.00 30.65 O ATOM 1154 CB ARG A 72 49.334 -75.655 -14.586 1.00 28.49 C ATOM 1155 CG ARG A 72 49.827 -74.636 -15.612 1.00 31.79 C ATOM 1156 CD ARG A 72 51.082 -73.948 -15.080 1.00 34.05 C ATOM 1157 NE ARG A 72 51.703 -73.144 -16.135 1.00 35.08 N ATOM 1158 CZ ARG A 72 53.012 -73.201 -16.379 1.00 34.67 C ATOM 1159 NH1 ARG A 72 53.570 -74.345 -16.666 1.00 35.02 N ATOM 1160 NH2 ARG A 72 53.734 -72.114 -16.331 1.00 34.97 N ATOM 1161 H ARG A 72 48.119 -78.033 -14.007 1.00 0.00 H ATOM 1162 HA ARG A 72 47.246 -75.352 -14.934 1.00 0.00 H ATOM 1163 HB2 ARG A 72 49.271 -75.185 -13.615 1.00 0.00 H ATOM 1164 HB3 ARG A 72 50.027 -76.482 -14.540 1.00 0.00 H ATOM 1165 HG2 ARG A 72 50.060 -75.142 -16.537 1.00 0.00 H ATOM 1166 HG3 ARG A 72 49.058 -73.900 -15.785 1.00 0.00 H ATOM 1167 HD2 ARG A 72 50.812 -73.308 -14.254 1.00 0.00 H ATOM 1168 HD3 ARG A 72 51.776 -74.703 -14.734 1.00 0.00 H ATOM 1169 HE ARG A 72 51.142 -72.550 -16.676 1.00 0.00 H ATOM 1170 HH11 ARG A 72 53.015 -75.176 -16.703 1.00 0.00 H ATOM 1171 HH12 ARG A 72 54.552 -74.391 -16.849 1.00 0.00 H ATOM 1172 HH21 ARG A 72 53.305 -71.238 -16.111 1.00 0.00 H ATOM 1173 HH22 ARG A 72 54.715 -72.158 -16.516 1.00 0.00 H ATOM 1174 N LEU A 73 47.492 -75.913 -17.361 0.45 28.93 N ATOM 1175 CA LEU A 73 47.488 -76.300 -18.775 0.45 30.76 C ATOM 1176 C LEU A 73 48.268 -75.283 -19.597 0.45 32.18 C ATOM 1177 O LEU A 73 48.179 -74.079 -19.359 0.45 32.31 O ATOM 1178 CB LEU A 73 46.048 -76.379 -19.290 0.45 30.53 C ATOM 1179 CG LEU A 73 45.260 -77.422 -18.484 0.45 30.16 C ATOM 1180 CD1 LEU A 73 43.778 -77.332 -18.860 0.45 29.57 C ATOM 1181 CD2 LEU A 73 45.785 -78.839 -18.785 0.45 29.11 C ATOM 1182 H LEU A 73 47.112 -75.047 -17.103 1.00 0.00 H ATOM 1183 HA LEU A 73 47.955 -77.268 -18.892 1.00 0.00 H ATOM 1184 HB2 LEU A 73 45.576 -75.413 -19.182 1.00 0.00 H ATOM 1185 HB3 LEU A 73 46.053 -76.659 -20.332 1.00 0.00 H ATOM 1186 HG LEU A 73 45.374 -77.213 -17.429 1.00 0.00 H ATOM 1187 HD11 LEU A 73 43.385 -76.376 -18.547 1.00 0.00 H ATOM 1188 HD12 LEU A 73 43.233 -78.124 -18.369 1.00 0.00 H ATOM 1189 HD13 LEU A 73 43.672 -77.431 -19.931 1.00 0.00 H ATOM 1190 HD21 LEU A 73 46.057 -78.918 -19.828 1.00 0.00 H ATOM 1191 HD22 LEU A 73 45.018 -79.567 -18.561 1.00 0.00 H ATOM 1192 HD23 LEU A 73 46.651 -79.039 -18.172 1.00 0.00 H ATOM 1193 N ARG A 74 49.040 -75.776 -20.566 0.45 33.82 N ATOM 1194 CA ARG A 74 49.846 -74.904 -21.424 0.45 35.33 C ATOM 1195 C ARG A 74 49.591 -75.223 -22.895 0.45 36.22 C ATOM 1196 O ARG A 74 49.647 -76.381 -23.310 0.45 36.70 O ATOM 1197 CB ARG A 74 51.330 -75.100 -21.094 0.45 36.91 C ATOM 1198 CG ARG A 74 52.195 -74.198 -21.979 0.45 38.62 C ATOM 1199 CD ARG A 74 53.666 -74.401 -21.617 0.45 39.75 C ATOM 1200 NE ARG A 74 53.884 -74.057 -20.213 0.45 41.13 N ATOM 1201 CZ ARG A 74 54.838 -74.644 -19.494 0.45 41.91 C ATOM 1202 NH1 ARG A 74 54.665 -75.859 -19.050 0.45 41.93 N ATOM 1203 NH2 ARG A 74 55.947 -74.006 -19.236 0.45 42.75 N ATOM 1204 H ARG A 74 49.072 -76.745 -20.705 1.00 0.00 H ATOM 1205 HA ARG A 74 49.584 -73.870 -21.243 1.00 0.00 H ATOM 1206 HB2 ARG A 74 51.501 -74.851 -20.056 1.00 0.00 H ATOM 1207 HB3 ARG A 74 51.601 -76.131 -21.263 1.00 0.00 H ATOM 1208 HG2 ARG A 74 52.044 -74.453 -23.018 1.00 0.00 H ATOM 1209 HG3 ARG A 74 51.925 -73.165 -21.818 1.00 0.00 H ATOM 1210 HD2 ARG A 74 53.934 -75.434 -21.782 1.00 0.00 H ATOM 1211 HD3 ARG A 74 54.278 -73.768 -22.243 1.00 0.00 H ATOM 1212 HE ARG A 74 53.315 -73.379 -19.792 1.00 0.00 H ATOM 1213 HH11 ARG A 74 53.815 -76.348 -19.250 1.00 0.00 H ATOM 1214 HH12 ARG A 74 55.380 -76.300 -18.508 1.00 0.00 H ATOM 1215 HH21 ARG A 74 56.080 -73.076 -19.579 1.00 0.00 H ATOM 1216 HH22 ARG A 74 56.663 -74.446 -18.694 1.00 0.00 H ATOM 1217 N GLY A 75 49.312 -74.183 -23.678 0.25 36.31 N ATOM 1218 CA GLY A 75 49.051 -74.346 -25.107 0.25 36.07 C ATOM 1219 C GLY A 75 50.342 -74.238 -25.911 0.25 36.16 C ATOM 1220 O GLY A 75 51.420 -74.039 -25.350 0.25 36.26 O ATOM 1221 H GLY A 75 49.284 -73.285 -23.287 1.00 0.00 H ATOM 1222 HA2 GLY A 75 48.602 -75.314 -25.282 1.00 0.00 H ATOM 1223 HA3 GLY A 75 48.369 -73.575 -25.431 1.00 0.00 H ATOM 1224 N GLY A 76 50.226 -74.370 -27.229 0.25 36.05 N ATOM 1225 CA GLY A 76 51.392 -74.285 -28.102 0.25 36.19 C ATOM 1226 C GLY A 76 51.862 -72.843 -28.251 0.25 36.20 C ATOM 1227 O GLY A 76 51.195 -71.966 -27.730 1.00 0.00 O ATOM 1228 OXT GLY A 76 52.883 -72.638 -28.887 1.00 0.00 O ATOM 1229 H GLY A 76 49.341 -74.527 -27.621 1.00 0.00 H ATOM 1230 HA2 GLY A 76 52.192 -74.878 -27.682 1.00 0.00 H ATOM 1231 HA3 GLY A 76 51.135 -74.673 -29.075 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MODEL 10 ATOM 1 N MET A 1 53.579 -87.805 9.683 1.00 9.67 N ATOM 2 CA MET A 1 52.285 -87.087 9.857 1.00 10.38 C ATOM 3 C MET A 1 51.483 -87.158 8.563 1.00 9.62 C ATOM 4 O MET A 1 52.047 -87.267 7.475 1.00 9.62 O ATOM 5 CB MET A 1 52.558 -85.625 10.218 1.00 13.77 C ATOM 6 CG MET A 1 53.411 -84.970 9.131 1.00 16.29 C ATOM 7 SD MET A 1 53.926 -83.325 9.690 1.00 17.17 S ATOM 8 CE MET A 1 53.868 -82.498 8.081 1.00 16.11 C ATOM 9 H1 MET A 1 53.399 -88.823 9.576 1.00 0.00 H ATOM 10 H2 MET A 1 54.179 -87.644 10.519 1.00 0.00 H ATOM 11 H3 MET A 1 54.063 -87.450 8.835 1.00 0.00 H ATOM 12 HA MET A 1 51.725 -87.553 10.654 1.00 0.00 H ATOM 13 HB2 MET A 1 51.620 -85.096 10.303 1.00 0.00 H ATOM 14 HB3 MET A 1 53.082 -85.578 11.158 1.00 0.00 H ATOM 15 HG2 MET A 1 54.286 -85.577 8.947 1.00 0.00 H ATOM 16 HG3 MET A 1 52.836 -84.881 8.222 1.00 0.00 H ATOM 17 HE1 MET A 1 52.879 -82.605 7.658 1.00 0.00 H ATOM 18 HE2 MET A 1 54.592 -82.945 7.419 1.00 0.00 H ATOM 19 HE3 MET A 1 54.098 -81.449 8.209 1.00 0.00 H ATOM 20 N GLN A 2 50.160 -87.096 8.691 1.00 9.27 N ATOM 21 CA GLN A 2 49.270 -87.155 7.530 1.00 9.07 C ATOM 22 C GLN A 2 48.831 -85.753 7.129 1.00 8.72 C ATOM 23 O GLN A 2 48.552 -84.901 7.977 1.00 8.22 O ATOM 24 CB GLN A 2 48.035 -87.995 7.867 1.00 14.46 C ATOM 25 CG GLN A 2 48.438 -89.465 7.999 1.00 17.01 C ATOM 26 CD GLN A 2 47.282 -90.283 8.570 1.00 20.10 C ATOM 27 OE1 GLN A 2 47.339 -91.512 8.582 1.00 21.89 O ATOM 28 NE2 GLN A 2 46.228 -89.674 9.043 1.00 19.49 N ATOM 29 H GLN A 2 49.779 -87.023 9.591 1.00 0.00 H ATOM 30 HA GLN A 2 49.793 -87.627 6.708 1.00 0.00 H ATOM 31 HB2 GLN A 2 47.615 -87.651 8.801 1.00 0.00 H ATOM 32 HB3 GLN A 2 47.302 -87.892 7.081 1.00 0.00 H ATOM 33 HG2 GLN A 2 48.701 -89.852 7.024 1.00 0.00 H ATOM 34 HG3 GLN A 2 49.291 -89.545 8.656 1.00 0.00 H ATOM 35 HE21 GLN A 2 46.179 -88.696 9.030 1.00 0.00 H ATOM 36 HE22 GLN A 2 45.485 -90.196 9.410 1.00 0.00 H ATOM 37 N ILE A 3 48.748 -85.537 5.813 1.00 5.87 N ATOM 38 CA ILE A 3 48.313 -84.258 5.258 1.00 5.07 C ATOM 39 C ILE A 3 47.222 -84.500 4.217 1.00 4.01 C ATOM 40 O ILE A 3 46.997 -85.637 3.792 1.00 4.61 O ATOM 41 CB ILE A 3 49.495 -83.486 4.654 1.00 6.55 C ATOM 42 CG1 ILE A 3 50.101 -84.232 3.460 1.00 4.72 C ATOM 43 CG2 ILE A 3 50.573 -83.302 5.726 1.00 5.58 C ATOM 44 CD1 ILE A 3 51.025 -83.277 2.702 1.00 10.83 C ATOM 45 H ILE A 3 48.960 -86.265 5.195 1.00 0.00 H ATOM 46 HA ILE A 3 47.883 -83.648 6.042 1.00 0.00 H ATOM 47 HB ILE A 3 49.147 -82.512 4.336 1.00 0.00 H ATOM 48 HG12 ILE A 3 50.668 -85.080 3.815 1.00 0.00 H ATOM 49 HG13 ILE A 3 49.322 -84.570 2.797 1.00 0.00 H ATOM 50 HG21 ILE A 3 50.129 -82.887 6.618 1.00 0.00 H ATOM 51 HG22 ILE A 3 51.336 -82.632 5.358 1.00 0.00 H ATOM 52 HG23 ILE A 3 51.018 -84.260 5.959 1.00 0.00 H ATOM 53 HD11 ILE A 3 51.764 -82.877 3.381 1.00 0.00 H ATOM 54 HD12 ILE A 3 50.442 -82.465 2.290 1.00 0.00 H ATOM 55 HD13 ILE A 3 51.519 -83.809 1.903 1.00 0.00 H ATOM 56 N PHE A 4 46.552 -83.421 3.805 1.00 4.55 N ATOM 57 CA PHE A 4 45.482 -83.520 2.804 1.00 4.68 C ATOM 58 C PHE A 4 45.756 -82.599 1.621 1.00 5.30 C ATOM 59 O PHE A 4 46.156 -81.460 1.802 1.00 5.58 O ATOM 60 CB PHE A 4 44.149 -83.122 3.442 1.00 4.83 C ATOM 61 CG PHE A 4 43.808 -84.079 4.559 1.00 7.97 C ATOM 62 CD1 PHE A 4 43.190 -85.301 4.266 1.00 6.69 C ATOM 63 CD2 PHE A 4 44.105 -83.746 5.887 1.00 8.34 C ATOM 64 CE1 PHE A 4 42.869 -86.190 5.299 1.00 9.10 C ATOM 65 CE2 PHE A 4 43.784 -84.635 6.920 1.00 10.61 C ATOM 66 CZ PHE A 4 43.166 -85.857 6.626 1.00 8.90 C ATOM 67 H PHE A 4 46.796 -82.541 4.145 1.00 0.00 H ATOM 68 HA PHE A 4 45.409 -84.537 2.450 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.226 -82.122 3.839 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.371 -83.146 2.699 1.00 0.00 H ATOM 71 HD1 PHE A 4 42.961 -85.558 3.243 1.00 0.00 H ATOM 72 HD2 PHE A 4 44.581 -82.803 6.113 1.00 0.00 H ATOM 73 HE1 PHE A 4 42.392 -87.132 5.072 1.00 0.00 H ATOM 74 HE2 PHE A 4 44.013 -84.379 7.944 1.00 0.00 H ATOM 75 HZ PHE A 4 42.919 -86.543 7.423 1.00 0.00 H ATOM 76 N VAL A 5 45.498 -83.091 0.405 1.00 4.44 N ATOM 77 CA VAL A 5 45.677 -82.275 -0.806 1.00 3.87 C ATOM 78 C VAL A 5 44.340 -82.174 -1.534 1.00 4.93 C ATOM 79 O VAL A 5 43.744 -83.187 -1.887 1.00 6.84 O ATOM 80 CB VAL A 5 46.721 -82.888 -1.744 1.00 2.99 C ATOM 81 CG1 VAL A 5 46.912 -81.956 -2.945 1.00 5.28 C ATOM 82 CG2 VAL A 5 48.060 -83.022 -1.015 1.00 9.13 C ATOM 83 H VAL A 5 45.150 -84.001 0.316 1.00 0.00 H ATOM 84 HA VAL A 5 46.001 -81.283 -0.530 1.00 0.00 H ATOM 85 HB VAL A 5 46.384 -83.857 -2.083 1.00 0.00 H ATOM 86 HG11 VAL A 5 47.066 -80.946 -2.597 1.00 0.00 H ATOM 87 HG12 VAL A 5 46.034 -81.990 -3.573 1.00 0.00 H ATOM 88 HG13 VAL A 5 47.773 -82.274 -3.516 1.00 0.00 H ATOM 89 HG21 VAL A 5 48.736 -83.614 -1.613 1.00 0.00 H ATOM 90 HG22 VAL A 5 47.906 -83.502 -0.060 1.00 0.00 H ATOM 91 HG23 VAL A 5 48.486 -82.039 -0.861 1.00 0.00 H ATOM 92 N LYS A 6 43.882 -80.948 -1.789 1.00 6.04 N ATOM 93 CA LYS A 6 42.622 -80.743 -2.511 1.00 6.12 C ATOM 94 C LYS A 6 42.910 -80.396 -3.972 1.00 6.57 C ATOM 95 O LYS A 6 43.815 -79.621 -4.266 1.00 5.76 O ATOM 96 CB LYS A 6 41.799 -79.604 -1.868 1.00 7.45 C ATOM 97 CG LYS A 6 40.895 -80.156 -0.748 1.00 11.12 C ATOM 98 CD LYS A 6 39.877 -79.094 -0.317 1.00 14.54 C ATOM 99 CE LYS A 6 40.576 -77.756 -0.071 1.00 18.84 C ATOM 100 NZ LYS A 6 39.692 -76.877 0.745 1.00 20.55 N ATOM 101 H LYS A 6 44.407 -80.170 -1.511 1.00 0.00 H ATOM 102 HA LYS A 6 42.047 -81.656 -2.484 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.479 -78.878 -1.446 1.00 0.00 H ATOM 104 HB3 LYS A 6 41.192 -79.130 -2.626 1.00 0.00 H ATOM 105 HG2 LYS A 6 40.357 -81.019 -1.112 1.00 0.00 H ATOM 106 HG3 LYS A 6 41.493 -80.439 0.105 1.00 0.00 H ATOM 107 HD2 LYS A 6 39.135 -78.976 -1.093 1.00 0.00 H ATOM 108 HD3 LYS A 6 39.395 -79.416 0.594 1.00 0.00 H ATOM 109 HE2 LYS A 6 41.503 -77.923 0.455 1.00 0.00 H ATOM 110 HE3 LYS A 6 40.779 -77.281 -1.020 1.00 0.00 H ATOM 111 HZ1 LYS A 6 40.083 -75.914 0.765 1.00 0.00 H ATOM 112 HZ2 LYS A 6 39.635 -77.250 1.715 1.00 0.00 H ATOM 113 HZ3 LYS A 6 38.742 -76.854 0.325 1.00 0.00 H ATOM 114 N THR A 7 42.120 -80.966 -4.882 1.00 7.41 N ATOM 115 CA THR A 7 42.289 -80.698 -6.311 1.00 7.48 C ATOM 116 C THR A 7 41.284 -79.652 -6.779 1.00 8.75 C ATOM 117 O THR A 7 40.283 -79.383 -6.115 1.00 8.58 O ATOM 118 CB THR A 7 42.093 -81.979 -7.123 1.00 9.61 C ATOM 119 OG1 THR A 7 40.725 -82.360 -7.095 1.00 11.78 O ATOM 120 CG2 THR A 7 42.956 -83.110 -6.560 1.00 9.17 C ATOM 121 H THR A 7 41.409 -81.565 -4.584 1.00 0.00 H ATOM 122 HA THR A 7 43.289 -80.323 -6.484 1.00 0.00 H ATOM 123 HB THR A 7 42.399 -81.801 -8.143 1.00 0.00 H ATOM 124 HG1 THR A 7 40.238 -81.683 -6.619 1.00 0.00 H ATOM 125 HG21 THR A 7 42.889 -83.971 -7.208 1.00 0.00 H ATOM 126 HG22 THR A 7 42.604 -83.374 -5.574 1.00 0.00 H ATOM 127 HG23 THR A 7 43.983 -82.783 -6.500 1.00 0.00 H ATOM 128 N LEU A 8 41.573 -79.080 -7.926 1.00 9.84 N ATOM 129 CA LEU A 8 40.697 -78.063 -8.491 1.00 14.15 C ATOM 130 C LEU A 8 39.339 -78.657 -8.843 1.00 17.37 C ATOM 131 O LEU A 8 38.392 -77.922 -9.120 1.00 17.01 O ATOM 132 CB LEU A 8 41.351 -77.398 -9.712 1.00 16.63 C ATOM 133 CG LEU A 8 41.572 -78.418 -10.852 1.00 18.88 C ATOM 134 CD1 LEU A 8 40.389 -78.388 -11.837 1.00 19.31 C ATOM 135 CD2 LEU A 8 42.860 -78.064 -11.606 1.00 18.59 C ATOM 136 H LEU A 8 42.412 -79.334 -8.402 1.00 0.00 H ATOM 137 HA LEU A 8 40.540 -77.305 -7.755 1.00 0.00 H ATOM 138 HB2 LEU A 8 40.715 -76.594 -10.059 1.00 0.00 H ATOM 139 HB3 LEU A 8 42.302 -76.983 -9.407 1.00 0.00 H ATOM 140 HG LEU A 8 41.673 -79.411 -10.438 1.00 0.00 H ATOM 141 HD11 LEU A 8 39.476 -78.179 -11.301 1.00 0.00 H ATOM 142 HD12 LEU A 8 40.305 -79.345 -12.327 1.00 0.00 H ATOM 143 HD13 LEU A 8 40.548 -77.617 -12.579 1.00 0.00 H ATOM 144 HD21 LEU A 8 43.702 -78.158 -10.936 1.00 0.00 H ATOM 145 HD22 LEU A 8 42.797 -77.048 -11.964 1.00 0.00 H ATOM 146 HD23 LEU A 8 42.984 -78.736 -12.440 1.00 0.00 H ATOM 147 N THR A 9 39.236 -79.992 -8.824 1.00 18.33 N ATOM 148 CA THR A 9 37.964 -80.656 -9.138 1.00 19.24 C ATOM 149 C THR A 9 37.201 -81.001 -7.862 1.00 19.48 C ATOM 150 O THR A 9 36.090 -81.530 -7.914 1.00 23.14 O ATOM 151 CB THR A 9 38.175 -81.896 -10.010 1.00 18.97 C ATOM 152 OG1 THR A 9 38.898 -82.869 -9.267 1.00 20.24 O ATOM 153 CG2 THR A 9 38.966 -81.528 -11.264 1.00 19.70 C ATOM 154 H THR A 9 40.017 -80.534 -8.585 1.00 0.00 H ATOM 155 HA THR A 9 37.329 -79.952 -9.659 1.00 0.00 H ATOM 156 HB THR A 9 37.218 -82.304 -10.292 1.00 0.00 H ATOM 157 HG1 THR A 9 39.550 -82.411 -8.733 1.00 0.00 H ATOM 158 HG21 THR A 9 39.967 -81.234 -10.985 1.00 0.00 H ATOM 159 HG22 THR A 9 38.477 -80.709 -11.771 1.00 0.00 H ATOM 160 HG23 THR A 9 39.013 -82.383 -11.923 1.00 0.00 H ATOM 161 N GLY A 10 37.780 -80.640 -6.718 1.00 19.43 N ATOM 162 CA GLY A 10 37.125 -80.850 -5.427 1.00 18.74 C ATOM 163 C GLY A 10 37.457 -82.185 -4.766 1.00 17.62 C ATOM 164 O GLY A 10 36.814 -82.584 -3.795 1.00 19.74 O ATOM 165 H GLY A 10 38.645 -80.181 -6.745 1.00 0.00 H ATOM 166 HA2 GLY A 10 37.432 -80.054 -4.760 1.00 0.00 H ATOM 167 HA3 GLY A 10 36.054 -80.788 -5.560 1.00 0.00 H ATOM 168 N LYS A 11 38.464 -82.873 -5.300 1.00 13.56 N ATOM 169 CA LYS A 11 38.852 -84.167 -4.732 1.00 11.91 C ATOM 170 C LYS A 11 39.888 -83.957 -3.636 1.00 10.18 C ATOM 171 O LYS A 11 40.760 -83.108 -3.780 1.00 9.10 O ATOM 172 CB LYS A 11 39.459 -85.073 -5.806 1.00 13.43 C ATOM 173 CG LYS A 11 39.628 -86.492 -5.260 1.00 16.69 C ATOM 174 CD LYS A 11 40.236 -87.382 -6.347 1.00 17.92 C ATOM 175 CE LYS A 11 40.331 -88.821 -5.839 1.00 20.81 C ATOM 176 NZ LYS A 11 40.831 -89.702 -6.933 1.00 21.93 N ATOM 177 H LYS A 11 38.966 -82.512 -6.062 1.00 0.00 H ATOM 178 HA LYS A 11 37.972 -84.651 -4.328 1.00 0.00 H ATOM 179 HB2 LYS A 11 38.817 -85.088 -6.674 1.00 0.00 H ATOM 180 HB3 LYS A 11 40.424 -84.684 -6.094 1.00 0.00 H ATOM 181 HG2 LYS A 11 40.282 -86.473 -4.400 1.00 0.00 H ATOM 182 HG3 LYS A 11 38.665 -86.886 -4.972 1.00 0.00 H ATOM 183 HD2 LYS A 11 39.610 -87.350 -7.228 1.00 0.00 H ATOM 184 HD3 LYS A 11 41.224 -87.023 -6.594 1.00 0.00 H ATOM 185 HE2 LYS A 11 41.012 -88.864 -5.002 1.00 0.00 H ATOM 186 HE3 LYS A 11 39.354 -89.157 -5.525 1.00 0.00 H ATOM 187 HZ1 LYS A 11 40.534 -89.317 -7.851 1.00 0.00 H ATOM 188 HZ2 LYS A 11 40.439 -90.658 -6.813 1.00 0.00 H ATOM 189 HZ3 LYS A 11 41.869 -89.745 -6.897 1.00 0.00 H ATOM 190 N THR A 12 39.813 -84.740 -2.552 1.00 9.63 N ATOM 191 CA THR A 12 40.799 -84.604 -1.465 1.00 9.85 C ATOM 192 C THR A 12 41.629 -85.877 -1.365 1.00 11.66 C ATOM 193 O THR A 12 41.083 -86.974 -1.238 1.00 12.33 O ATOM 194 CB THR A 12 40.103 -84.328 -0.128 1.00 10.85 C ATOM 195 OG1 THR A 12 39.358 -83.121 -0.226 1.00 10.91 O ATOM 196 CG2 THR A 12 41.172 -84.171 0.957 1.00 9.63 C ATOM 197 H THR A 12 39.108 -85.417 -2.488 1.00 0.00 H ATOM 198 HA THR A 12 41.462 -83.780 -1.693 1.00 0.00 H ATOM 199 HB THR A 12 39.448 -85.147 0.124 1.00 0.00 H ATOM 200 HG1 THR A 12 39.849 -82.432 0.227 1.00 0.00 H ATOM 201 HG21 THR A 12 40.723 -83.759 1.849 1.00 0.00 H ATOM 202 HG22 THR A 12 41.948 -83.506 0.606 1.00 0.00 H ATOM 203 HG23 THR A 12 41.601 -85.136 1.183 1.00 0.00 H ATOM 204 N ILE A 13 42.954 -85.725 -1.395 1.00 10.42 N ATOM 205 CA ILE A 13 43.860 -86.868 -1.276 1.00 11.84 C ATOM 206 C ILE A 13 44.589 -86.806 0.059 1.00 10.55 C ATOM 207 O ILE A 13 45.049 -85.745 0.477 1.00 11.92 O ATOM 208 CB ILE A 13 44.919 -86.878 -2.388 1.00 14.86 C ATOM 209 CG1 ILE A 13 44.252 -86.587 -3.734 1.00 14.87 C ATOM 210 CG2 ILE A 13 45.594 -88.251 -2.439 1.00 17.08 C ATOM 211 CD1 ILE A 13 45.302 -86.605 -4.846 1.00 16.46 C ATOM 212 H ILE A 13 43.330 -84.825 -1.488 1.00 0.00 H ATOM 213 HA ILE A 13 43.292 -87.788 -1.309 1.00 0.00 H ATOM 214 HB ILE A 13 45.664 -86.120 -2.186 1.00 0.00 H ATOM 215 HG12 ILE A 13 43.501 -87.335 -3.935 1.00 0.00 H ATOM 216 HG13 ILE A 13 43.792 -85.611 -3.700 1.00 0.00 H ATOM 217 HG21 ILE A 13 46.495 -88.189 -3.032 1.00 0.00 H ATOM 218 HG22 ILE A 13 44.920 -88.967 -2.882 1.00 0.00 H ATOM 219 HG23 ILE A 13 45.846 -88.565 -1.436 1.00 0.00 H ATOM 220 HD11 ILE A 13 45.621 -87.621 -5.023 1.00 0.00 H ATOM 221 HD12 ILE A 13 46.151 -86.007 -4.550 1.00 0.00 H ATOM 222 HD13 ILE A 13 44.873 -86.199 -5.750 1.00 0.00 H ATOM 223 N THR A 14 44.715 -87.960 0.711 1.00 9.39 N ATOM 224 CA THR A 14 45.422 -88.032 1.988 1.00 9.63 C ATOM 225 C THR A 14 46.784 -88.658 1.747 1.00 11.20 C ATOM 226 O THR A 14 46.878 -89.717 1.126 1.00 11.63 O ATOM 227 CB THR A 14 44.633 -88.885 2.984 1.00 10.38 C ATOM 228 OG1 THR A 14 43.355 -88.302 3.192 1.00 16.30 O ATOM 229 CG2 THR A 14 45.389 -88.953 4.312 1.00 11.66 C ATOM 230 H THR A 14 44.347 -88.778 0.333 1.00 0.00 H ATOM 231 HA THR A 14 45.552 -87.037 2.395 1.00 0.00 H ATOM 232 HB THR A 14 44.516 -89.882 2.590 1.00 0.00 H ATOM 233 HG1 THR A 14 42.724 -89.013 3.328 1.00 0.00 H ATOM 234 HG21 THR A 14 45.724 -87.964 4.587 1.00 0.00 H ATOM 235 HG22 THR A 14 46.243 -89.607 4.207 1.00 0.00 H ATOM 236 HG23 THR A 14 44.733 -89.338 5.080 1.00 0.00 H ATOM 237 N LEU A 15 47.843 -88.017 2.246 1.00 8.29 N ATOM 238 CA LEU A 15 49.205 -88.537 2.071 1.00 9.03 C ATOM 239 C LEU A 15 49.859 -88.746 3.432 1.00 8.59 C ATOM 240 O LEU A 15 49.624 -87.982 4.368 1.00 7.79 O ATOM 241 CB LEU A 15 50.120 -87.527 1.320 1.00 11.08 C ATOM 242 CG LEU A 15 49.830 -87.333 -0.212 1.00 15.79 C ATOM 243 CD1 LEU A 15 49.040 -88.482 -0.840 1.00 15.88 C ATOM 244 CD2 LEU A 15 49.074 -86.020 -0.444 1.00 15.27 C ATOM 245 H LEU A 15 47.711 -87.192 2.756 1.00 0.00 H ATOM 246 HA LEU A 15 49.183 -89.474 1.543 1.00 0.00 H ATOM 247 HB2 LEU A 15 50.033 -86.571 1.812 1.00 0.00 H ATOM 248 HB3 LEU A 15 51.148 -87.862 1.432 1.00 0.00 H ATOM 249 HG LEU A 15 50.788 -87.286 -0.713 1.00 0.00 H ATOM 250 HD11 LEU A 15 49.547 -89.415 -0.661 1.00 0.00 H ATOM 251 HD12 LEU A 15 48.970 -88.319 -1.906 1.00 0.00 H ATOM 252 HD13 LEU A 15 48.055 -88.514 -0.428 1.00 0.00 H ATOM 253 HD21 LEU A 15 48.788 -85.950 -1.483 1.00 0.00 H ATOM 254 HD22 LEU A 15 49.713 -85.188 -0.188 1.00 0.00 H ATOM 255 HD23 LEU A 15 48.190 -86.000 0.175 1.00 0.00 H ATOM 256 N GLU A 16 50.756 -89.727 3.503 1.00 11.04 N ATOM 257 CA GLU A 16 51.528 -89.961 4.718 1.00 11.50 C ATOM 258 C GLU A 16 52.902 -89.375 4.429 1.00 10.13 C ATOM 259 O GLU A 16 53.550 -89.759 3.455 1.00 9.83 O ATOM 260 CB GLU A 16 51.624 -91.455 5.043 1.00 17.22 C ATOM 261 CG GLU A 16 52.440 -91.650 6.322 1.00 23.33 C ATOM 262 CD GLU A 16 52.541 -93.136 6.652 1.00 26.99 C ATOM 263 OE1 GLU A 16 51.848 -93.912 6.016 1.00 28.86 O ATOM 264 OE2 GLU A 16 53.309 -93.474 7.538 1.00 28.90 O ATOM 265 H GLU A 16 50.950 -90.262 2.704 1.00 0.00 H ATOM 266 HA GLU A 16 51.076 -89.423 5.544 1.00 0.00 H ATOM 267 HB2 GLU A 16 50.632 -91.858 5.181 1.00 0.00 H ATOM 268 HB3 GLU A 16 52.111 -91.969 4.227 1.00 0.00 H ATOM 269 HG2 GLU A 16 53.431 -91.246 6.181 1.00 0.00 H ATOM 270 HG3 GLU A 16 51.955 -91.136 7.138 1.00 0.00 H ATOM 271 N VAL A 17 53.334 -88.418 5.244 1.00 8.99 N ATOM 272 CA VAL A 17 54.624 -87.762 5.023 1.00 8.85 C ATOM 273 C VAL A 17 55.359 -87.517 6.334 1.00 8.04 C ATOM 274 O VAL A 17 54.789 -87.623 7.420 1.00 8.99 O ATOM 275 CB VAL A 17 54.396 -86.409 4.344 1.00 9.78 C ATOM 276 CG1 VAL A 17 53.740 -86.601 2.975 1.00 12.05 C ATOM 277 CG2 VAL A 17 53.486 -85.558 5.234 1.00 10.54 C ATOM 278 H VAL A 17 52.783 -88.147 6.007 1.00 0.00 H ATOM 279 HA VAL A 17 55.241 -88.373 4.374 1.00 0.00 H ATOM 280 HB VAL A 17 55.344 -85.908 4.219 1.00 0.00 H ATOM 281 HG11 VAL A 17 54.399 -87.171 2.337 1.00 0.00 H ATOM 282 HG12 VAL A 17 53.553 -85.636 2.527 1.00 0.00 H ATOM 283 HG13 VAL A 17 52.806 -87.130 3.093 1.00 0.00 H ATOM 284 HG21 VAL A 17 52.603 -86.123 5.491 1.00 0.00 H ATOM 285 HG22 VAL A 17 53.197 -84.663 4.702 1.00 0.00 H ATOM 286 HG23 VAL A 17 54.014 -85.286 6.136 1.00 0.00 H ATOM 287 N GLU A 18 56.624 -87.127 6.201 1.00 7.29 N ATOM 288 CA GLU A 18 57.461 -86.786 7.351 1.00 7.08 C ATOM 289 C GLU A 18 57.855 -85.309 7.208 1.00 6.45 C ATOM 290 O GLU A 18 57.956 -84.827 6.080 1.00 5.28 O ATOM 291 CB GLU A 18 58.712 -87.670 7.381 1.00 10.28 C ATOM 292 CG GLU A 18 58.312 -89.122 7.649 1.00 12.65 C ATOM 293 CD GLU A 18 57.948 -89.299 9.119 1.00 14.15 C ATOM 294 OE1 GLU A 18 58.847 -89.543 9.906 1.00 14.33 O ATOM 295 OE2 GLU A 18 56.775 -89.188 9.435 1.00 18.17 O ATOM 296 H GLU A 18 56.998 -87.028 5.296 1.00 0.00 H ATOM 297 HA GLU A 18 56.888 -86.931 8.251 1.00 0.00 H ATOM 298 HB2 GLU A 18 59.224 -87.610 6.430 1.00 0.00 H ATOM 299 HB3 GLU A 18 59.373 -87.325 8.160 1.00 0.00 H ATOM 300 HG2 GLU A 18 57.461 -89.379 7.035 1.00 0.00 H ATOM 301 HG3 GLU A 18 59.139 -89.772 7.405 1.00 0.00 H ATOM 302 N PRO A 19 58.064 -84.558 8.271 1.00 7.24 N ATOM 303 CA PRO A 19 58.424 -83.125 8.120 1.00 7.07 C ATOM 304 C PRO A 19 59.684 -82.906 7.286 1.00 6.65 C ATOM 305 O PRO A 19 59.874 -81.835 6.707 1.00 6.37 O ATOM 306 CB PRO A 19 58.607 -82.588 9.554 1.00 7.61 C ATOM 307 CG PRO A 19 57.903 -83.594 10.421 1.00 8.16 C ATOM 308 CD PRO A 19 57.990 -84.944 9.689 1.00 7.49 C ATOM 309 HA PRO A 19 57.596 -82.600 7.663 1.00 0.00 H ATOM 310 HB2 PRO A 19 59.659 -82.539 9.812 1.00 0.00 H ATOM 311 HB3 PRO A 19 58.148 -81.615 9.663 1.00 0.00 H ATOM 312 HG2 PRO A 19 58.369 -83.665 11.395 1.00 0.00 H ATOM 313 HG3 PRO A 19 56.863 -83.321 10.530 1.00 0.00 H ATOM 314 HD2 PRO A 19 58.886 -85.489 9.961 1.00 0.00 H ATOM 315 HD3 PRO A 19 57.105 -85.524 9.872 1.00 0.00 H ATOM 316 N SER A 20 60.553 -83.915 7.243 1.00 6.80 N ATOM 317 CA SER A 20 61.803 -83.809 6.495 1.00 6.28 C ATOM 318 C SER A 20 61.616 -84.177 5.028 1.00 8.45 C ATOM 319 O SER A 20 62.563 -84.099 4.246 1.00 7.26 O ATOM 320 CB SER A 20 62.872 -84.701 7.126 1.00 8.57 C ATOM 321 OG SER A 20 64.158 -84.184 6.810 1.00 11.13 O ATOM 322 H SER A 20 60.358 -84.739 7.737 1.00 0.00 H ATOM 323 HA SER A 20 62.149 -82.786 6.545 1.00 0.00 H ATOM 324 HB2 SER A 20 62.747 -84.703 8.193 1.00 0.00 H ATOM 325 HB3 SER A 20 62.778 -85.711 6.749 1.00 0.00 H ATOM 326 HG SER A 20 64.781 -84.520 7.459 1.00 0.00 H ATOM 327 N ASP A 21 60.400 -84.551 4.638 1.00 7.50 N ATOM 328 CA ASP A 21 60.148 -84.885 3.244 1.00 7.70 C ATOM 329 C ASP A 21 60.205 -83.600 2.443 1.00 7.08 C ATOM 330 O ASP A 21 59.755 -82.534 2.886 1.00 8.11 O ATOM 331 CB ASP A 21 58.769 -85.538 3.092 1.00 11.00 C ATOM 332 CG ASP A 21 58.819 -86.998 3.537 1.00 15.32 C ATOM 333 OD1 ASP A 21 59.912 -87.529 3.654 1.00 18.03 O ATOM 334 OD2 ASP A 21 57.761 -87.565 3.756 1.00 14.36 O ATOM 335 H ASP A 21 59.652 -84.563 5.271 1.00 0.00 H ATOM 336 HA ASP A 21 60.910 -85.568 2.897 1.00 0.00 H ATOM 337 HB2 ASP A 21 58.055 -85.007 3.706 1.00 0.00 H ATOM 338 HB3 ASP A 21 58.460 -85.487 2.059 1.00 0.00 H ATOM 339 N THR A 22 60.743 -83.735 1.232 1.00 5.37 N ATOM 340 CA THR A 22 60.845 -82.617 0.318 1.00 6.01 C ATOM 341 C THR A 22 59.559 -82.484 -0.484 1.00 8.01 C ATOM 342 O THR A 22 58.820 -83.446 -0.659 1.00 8.11 O ATOM 343 CB THR A 22 62.004 -82.809 -0.654 1.00 8.92 C ATOM 344 OG1 THR A 22 61.776 -83.969 -1.440 1.00 10.22 O ATOM 345 CG2 THR A 22 63.333 -82.948 0.092 1.00 9.65 C ATOM 346 H THR A 22 61.060 -84.616 0.944 1.00 0.00 H ATOM 347 HA THR A 22 61.012 -81.719 0.872 1.00 0.00 H ATOM 348 HB THR A 22 62.054 -81.944 -1.295 1.00 0.00 H ATOM 349 HG1 THR A 22 61.565 -83.686 -2.332 1.00 0.00 H ATOM 350 HG21 THR A 22 63.683 -81.970 0.392 1.00 0.00 H ATOM 351 HG22 THR A 22 64.064 -83.408 -0.557 1.00 0.00 H ATOM 352 HG23 THR A 22 63.192 -83.564 0.968 1.00 0.00 H ATOM 353 N ILE A 23 59.320 -81.291 -0.989 1.00 8.32 N ATOM 354 CA ILE A 23 58.143 -81.032 -1.808 1.00 9.92 C ATOM 355 C ILE A 23 58.197 -81.901 -3.063 1.00 10.01 C ATOM 356 O ILE A 23 57.179 -82.439 -3.490 1.00 8.71 O ATOM 357 CB ILE A 23 58.088 -79.543 -2.149 1.00 10.78 C ATOM 358 CG1 ILE A 23 57.840 -78.721 -0.870 1.00 11.38 C ATOM 359 CG2 ILE A 23 56.993 -79.271 -3.183 1.00 10.90 C ATOM 360 CD1 ILE A 23 56.532 -79.130 -0.181 1.00 12.30 C ATOM 361 H ILE A 23 59.959 -80.562 -0.815 1.00 0.00 H ATOM 362 HA ILE A 23 57.254 -81.308 -1.270 1.00 0.00 H ATOM 363 HB ILE A 23 59.033 -79.258 -2.561 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.665 -78.884 -0.198 1.00 0.00 H ATOM 365 HG13 ILE A 23 57.795 -77.672 -1.115 1.00 0.00 H ATOM 366 HG21 ILE A 23 56.831 -78.206 -3.263 1.00 0.00 H ATOM 367 HG22 ILE A 23 56.077 -79.751 -2.872 1.00 0.00 H ATOM 368 HG23 ILE A 23 57.298 -79.662 -4.142 1.00 0.00 H ATOM 369 HD11 ILE A 23 55.801 -79.430 -0.916 1.00 0.00 H ATOM 370 HD12 ILE A 23 56.148 -78.294 0.384 1.00 0.00 H ATOM 371 HD13 ILE A 23 56.728 -79.951 0.487 1.00 0.00 H ATOM 372 N GLU A 24 59.390 -82.065 -3.634 1.00 9.54 N ATOM 373 CA GLU A 24 59.540 -82.912 -4.818 1.00 11.81 C ATOM 374 C GLU A 24 59.097 -84.325 -4.462 1.00 11.14 C ATOM 375 O GLU A 24 58.476 -85.011 -5.268 1.00 10.62 O ATOM 376 CB GLU A 24 60.998 -82.925 -5.283 1.00 19.24 C ATOM 377 CG GLU A 24 61.135 -83.753 -6.568 1.00 27.76 C ATOM 378 CD GLU A 24 61.174 -85.247 -6.249 1.00 32.92 C ATOM 379 OE1 GLU A 24 61.310 -85.587 -5.085 1.00 34.80 O ATOM 380 OE2 GLU A 24 61.066 -86.031 -7.178 1.00 36.51 O ATOM 381 H GLU A 24 60.178 -81.634 -3.243 1.00 0.00 H ATOM 382 HA GLU A 24 58.901 -82.528 -5.599 1.00 0.00 H ATOM 383 HB2 GLU A 24 61.320 -81.914 -5.471 1.00 0.00 H ATOM 384 HB3 GLU A 24 61.616 -83.355 -4.510 1.00 0.00 H ATOM 385 HG2 GLU A 24 60.300 -83.550 -7.223 1.00 0.00 H ATOM 386 HG3 GLU A 24 62.047 -83.472 -7.074 1.00 0.00 H ATOM 387 N ASN A 25 59.415 -84.748 -3.246 1.00 9.43 N ATOM 388 CA ASN A 25 59.021 -86.084 -2.807 1.00 10.96 C ATOM 389 C ASN A 25 57.497 -86.154 -2.708 1.00 9.68 C ATOM 390 O ASN A 25 56.889 -87.136 -3.125 1.00 9.33 O ATOM 391 CB ASN A 25 59.654 -86.428 -1.457 1.00 16.78 C ATOM 392 CG ASN A 25 59.225 -87.827 -1.025 1.00 22.31 C ATOM 393 OD1 ASN A 25 58.321 -87.974 -0.202 1.00 25.66 O ATOM 394 ND2 ASN A 25 59.823 -88.869 -1.536 1.00 24.70 N ATOM 395 H ASN A 25 59.913 -84.154 -2.636 1.00 0.00 H ATOM 396 HA ASN A 25 59.347 -86.798 -3.548 1.00 0.00 H ATOM 397 HB2 ASN A 25 60.730 -86.393 -1.545 1.00 0.00 H ATOM 398 HB3 ASN A 25 59.332 -85.714 -0.716 1.00 0.00 H ATOM 399 HD21 ASN A 25 60.542 -88.749 -2.192 1.00 0.00 H ATOM 400 HD22 ASN A 25 59.554 -89.771 -1.264 1.00 0.00 H ATOM 401 N VAL A 26 56.884 -85.101 -2.165 1.00 6.52 N ATOM 402 CA VAL A 26 55.428 -85.060 -2.037 1.00 5.53 C ATOM 403 C VAL A 26 54.783 -85.136 -3.421 1.00 4.42 C ATOM 404 O VAL A 26 53.824 -85.886 -3.620 1.00 3.40 O ATOM 405 CB VAL A 26 54.972 -83.791 -1.310 1.00 3.86 C ATOM 406 CG1 VAL A 26 53.445 -83.682 -1.362 1.00 7.25 C ATOM 407 CG2 VAL A 26 55.441 -83.829 0.147 1.00 8.12 C ATOM 408 H VAL A 26 57.418 -84.338 -1.857 1.00 0.00 H ATOM 409 HA VAL A 26 55.086 -85.936 -1.507 1.00 0.00 H ATOM 410 HB VAL A 26 55.402 -82.930 -1.801 1.00 0.00 H ATOM 411 HG11 VAL A 26 53.138 -83.394 -2.356 1.00 0.00 H ATOM 412 HG12 VAL A 26 53.113 -82.938 -0.653 1.00 0.00 H ATOM 413 HG13 VAL A 26 53.007 -84.637 -1.112 1.00 0.00 H ATOM 414 HG21 VAL A 26 55.242 -84.804 0.564 1.00 0.00 H ATOM 415 HG22 VAL A 26 54.911 -83.079 0.714 1.00 0.00 H ATOM 416 HG23 VAL A 26 56.502 -83.628 0.189 1.00 0.00 H ATOM 417 N LYS A 27 55.315 -84.376 -4.392 1.00 2.64 N ATOM 418 CA LYS A 27 54.779 -84.395 -5.748 1.00 4.14 C ATOM 419 C LYS A 27 54.883 -85.811 -6.308 1.00 5.58 C ATOM 420 O LYS A 27 53.986 -86.285 -7.000 1.00 4.11 O ATOM 421 CB LYS A 27 55.588 -83.484 -6.679 1.00 3.97 C ATOM 422 CG LYS A 27 55.420 -81.986 -6.341 1.00 7.45 C ATOM 423 CD LYS A 27 55.450 -81.176 -7.657 1.00 9.02 C ATOM 424 CE LYS A 27 55.770 -79.700 -7.372 1.00 12.90 C ATOM 425 NZ LYS A 27 54.671 -79.100 -6.566 1.00 15.47 N ATOM 426 H LYS A 27 56.080 -83.801 -4.196 1.00 0.00 H ATOM 427 HA LYS A 27 53.747 -84.080 -5.740 1.00 0.00 H ATOM 428 HB2 LYS A 27 56.633 -83.750 -6.614 1.00 0.00 H ATOM 429 HB3 LYS A 27 55.247 -83.667 -7.689 1.00 0.00 H ATOM 430 HG2 LYS A 27 54.477 -81.787 -5.857 1.00 0.00 H ATOM 431 HG3 LYS A 27 56.251 -81.622 -5.749 1.00 0.00 H ATOM 432 HD2 LYS A 27 56.207 -81.581 -8.313 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.490 -81.244 -8.135 1.00 0.00 H ATOM 434 HE2 LYS A 27 56.701 -79.626 -6.826 1.00 0.00 H ATOM 435 HE3 LYS A 27 55.862 -79.167 -8.307 1.00 0.00 H ATOM 436 HZ1 LYS A 27 54.589 -78.089 -6.792 1.00 0.00 H ATOM 437 HZ2 LYS A 27 54.882 -79.214 -5.553 1.00 0.00 H ATOM 438 HZ3 LYS A 27 53.775 -79.576 -6.791 1.00 0.00 H ATOM 439 N ALA A 28 56.001 -86.468 -6.011 1.00 6.61 N ATOM 440 CA ALA A 28 56.231 -87.819 -6.501 1.00 7.74 C ATOM 441 C ALA A 28 55.181 -88.776 -5.949 1.00 9.17 C ATOM 442 O ALA A 28 54.710 -89.665 -6.656 1.00 11.45 O ATOM 443 CB ALA A 28 57.638 -88.293 -6.132 1.00 7.68 C ATOM 444 H ALA A 28 56.687 -86.031 -5.467 1.00 0.00 H ATOM 445 HA ALA A 28 56.145 -87.810 -7.578 1.00 0.00 H ATOM 446 HB1 ALA A 28 58.343 -87.492 -6.299 1.00 0.00 H ATOM 447 HB2 ALA A 28 57.905 -89.141 -6.745 1.00 0.00 H ATOM 448 HB3 ALA A 28 57.660 -88.581 -5.091 1.00 0.00 H ATOM 449 N LYS A 29 54.799 -88.576 -4.697 1.00 8.96 N ATOM 450 CA LYS A 29 53.780 -89.418 -4.086 1.00 7.90 C ATOM 451 C LYS A 29 52.442 -89.213 -4.797 1.00 6.92 C ATOM 452 O LYS A 29 51.715 -90.169 -5.051 1.00 6.87 O ATOM 453 CB LYS A 29 53.617 -89.072 -2.602 1.00 10.28 C ATOM 454 CG LYS A 29 54.849 -89.517 -1.811 1.00 14.94 C ATOM 455 CD LYS A 29 54.704 -89.052 -0.356 1.00 19.69 C ATOM 456 CE LYS A 29 55.802 -89.675 0.518 1.00 22.63 C ATOM 457 NZ LYS A 29 56.057 -88.790 1.690 1.00 24.98 N ATOM 458 H LYS A 29 55.191 -87.837 -4.184 1.00 0.00 H ATOM 459 HA LYS A 29 54.071 -90.452 -4.186 1.00 0.00 H ATOM 460 HB2 LYS A 29 53.491 -88.004 -2.497 1.00 0.00 H ATOM 461 HB3 LYS A 29 52.743 -89.573 -2.215 1.00 0.00 H ATOM 462 HG2 LYS A 29 54.929 -90.594 -1.842 1.00 0.00 H ATOM 463 HG3 LYS A 29 55.735 -89.076 -2.241 1.00 0.00 H ATOM 464 HD2 LYS A 29 54.785 -87.976 -0.318 1.00 0.00 H ATOM 465 HD3 LYS A 29 53.735 -89.351 0.019 1.00 0.00 H ATOM 466 HE2 LYS A 29 55.480 -90.644 0.869 1.00 0.00 H ATOM 467 HE3 LYS A 29 56.712 -89.781 -0.054 1.00 0.00 H ATOM 468 HZ1 LYS A 29 56.947 -89.068 2.148 1.00 0.00 H ATOM 469 HZ2 LYS A 29 55.273 -88.880 2.368 1.00 0.00 H ATOM 470 HZ3 LYS A 29 56.127 -87.803 1.370 1.00 0.00 H ATOM 471 N ILE A 30 52.148 -87.957 -5.164 1.00 4.57 N ATOM 472 CA ILE A 30 50.918 -87.640 -5.894 1.00 5.58 C ATOM 473 C ILE A 30 50.951 -88.298 -7.281 1.00 7.26 C ATOM 474 O ILE A 30 49.938 -88.815 -7.742 1.00 9.46 O ATOM 475 CB ILE A 30 50.729 -86.122 -5.995 1.00 5.36 C ATOM 476 CG1 ILE A 30 50.392 -85.596 -4.589 1.00 2.94 C ATOM 477 CG2 ILE A 30 49.581 -85.811 -6.969 1.00 2.78 C ATOM 478 CD1 ILE A 30 50.187 -84.080 -4.609 1.00 2.00 C ATOM 479 H ILE A 30 52.781 -87.238 -4.958 1.00 0.00 H ATOM 480 HA ILE A 30 50.063 -88.054 -5.371 1.00 0.00 H ATOM 481 HB ILE A 30 51.644 -85.666 -6.344 1.00 0.00 H ATOM 482 HG12 ILE A 30 49.486 -86.069 -4.239 1.00 0.00 H ATOM 483 HG13 ILE A 30 51.207 -85.837 -3.922 1.00 0.00 H ATOM 484 HG21 ILE A 30 49.307 -84.771 -6.899 1.00 0.00 H ATOM 485 HG22 ILE A 30 48.726 -86.423 -6.723 1.00 0.00 H ATOM 486 HG23 ILE A 30 49.898 -86.029 -7.979 1.00 0.00 H ATOM 487 HD11 ILE A 30 49.174 -83.862 -4.917 1.00 0.00 H ATOM 488 HD12 ILE A 30 50.882 -83.628 -5.301 1.00 0.00 H ATOM 489 HD13 ILE A 30 50.354 -83.683 -3.619 1.00 0.00 H ATOM 490 N GLN A 31 52.111 -88.288 -7.939 1.00 7.06 N ATOM 491 CA GLN A 31 52.239 -88.906 -9.266 1.00 8.67 C ATOM 492 C GLN A 31 51.903 -90.390 -9.175 1.00 10.90 C ATOM 493 O GLN A 31 51.204 -90.942 -10.024 1.00 9.63 O ATOM 494 CB GLN A 31 53.682 -88.743 -9.758 1.00 9.12 C ATOM 495 CG GLN A 31 53.864 -89.441 -11.112 1.00 10.76 C ATOM 496 CD GLN A 31 55.271 -89.186 -11.642 1.00 13.78 C ATOM 497 OE1 GLN A 31 56.206 -89.004 -10.861 1.00 14.48 O ATOM 498 NE2 GLN A 31 55.484 -89.180 -12.930 1.00 14.76 N ATOM 499 H GLN A 31 52.897 -87.867 -7.535 1.00 0.00 H ATOM 500 HA GLN A 31 51.561 -88.420 -9.950 1.00 0.00 H ATOM 501 HB2 GLN A 31 53.905 -87.692 -9.868 1.00 0.00 H ATOM 502 HB3 GLN A 31 54.357 -89.180 -9.038 1.00 0.00 H ATOM 503 HG2 GLN A 31 53.716 -90.504 -10.995 1.00 0.00 H ATOM 504 HG3 GLN A 31 53.143 -89.054 -11.818 1.00 0.00 H ATOM 505 HE21 GLN A 31 54.743 -89.340 -13.550 1.00 0.00 H ATOM 506 HE22 GLN A 31 56.386 -89.015 -13.276 1.00 0.00 H ATOM 507 N ASP A 32 52.438 -91.020 -8.152 1.00 10.93 N ATOM 508 CA ASP A 32 52.224 -92.448 -7.966 1.00 14.01 C ATOM 509 C ASP A 32 50.739 -92.761 -7.793 1.00 14.04 C ATOM 510 O ASP A 32 50.249 -93.775 -8.288 1.00 13.39 O ATOM 511 CB ASP A 32 52.997 -92.931 -6.736 1.00 18.01 C ATOM 512 CG ASP A 32 52.781 -94.427 -6.538 1.00 24.33 C ATOM 513 OD1 ASP A 32 53.333 -95.193 -7.311 1.00 26.29 O ATOM 514 OD2 ASP A 32 52.069 -94.785 -5.614 1.00 25.17 O ATOM 515 H ASP A 32 53.014 -90.520 -7.530 1.00 0.00 H ATOM 516 HA ASP A 32 52.593 -92.972 -8.834 1.00 0.00 H ATOM 517 HB2 ASP A 32 54.050 -92.737 -6.877 1.00 0.00 H ATOM 518 HB3 ASP A 32 52.648 -92.401 -5.863 1.00 0.00 H ATOM 519 N LYS A 33 50.042 -91.910 -7.047 1.00 14.22 N ATOM 520 CA LYS A 33 48.623 -92.127 -6.761 1.00 14.00 C ATOM 521 C LYS A 33 47.680 -91.668 -7.886 1.00 12.37 C ATOM 522 O LYS A 33 46.650 -92.304 -8.114 1.00 12.17 O ATOM 523 CB LYS A 33 48.235 -91.373 -5.483 1.00 18.62 C ATOM 524 CG LYS A 33 49.147 -91.784 -4.295 1.00 24.00 C ATOM 525 CD LYS A 33 48.297 -92.126 -3.063 1.00 27.61 C ATOM 526 CE LYS A 33 49.210 -92.327 -1.853 1.00 27.64 C ATOM 527 NZ LYS A 33 48.381 -92.529 -0.631 1.00 30.06 N ATOM 528 H LYS A 33 50.499 -91.143 -6.642 1.00 0.00 H ATOM 529 HA LYS A 33 48.459 -93.181 -6.611 1.00 0.00 H ATOM 530 HB2 LYS A 33 48.334 -90.317 -5.693 1.00 0.00 H ATOM 531 HB3 LYS A 33 47.204 -91.586 -5.245 1.00 0.00 H ATOM 532 HG2 LYS A 33 49.742 -92.647 -4.563 1.00 0.00 H ATOM 533 HG3 LYS A 33 49.804 -90.965 -4.046 1.00 0.00 H ATOM 534 HD2 LYS A 33 47.608 -91.318 -2.866 1.00 0.00 H ATOM 535 HD3 LYS A 33 47.745 -93.035 -3.250 1.00 0.00 H ATOM 536 HE2 LYS A 33 49.832 -93.195 -2.012 1.00 0.00 H ATOM 537 HE3 LYS A 33 49.833 -91.457 -1.726 1.00 0.00 H ATOM 538 HZ1 LYS A 33 48.521 -91.730 0.019 1.00 0.00 H ATOM 539 HZ2 LYS A 33 48.665 -93.414 -0.162 1.00 0.00 H ATOM 540 HZ3 LYS A 33 47.378 -92.584 -0.897 1.00 0.00 H ATOM 541 N GLU A 34 47.967 -90.526 -8.519 1.00 10.11 N ATOM 542 CA GLU A 34 47.050 -89.963 -9.533 1.00 10.07 C ATOM 543 C GLU A 34 47.559 -89.970 -10.982 1.00 9.32 C ATOM 544 O GLU A 34 46.773 -89.806 -11.915 1.00 11.61 O ATOM 545 CB GLU A 34 46.718 -88.531 -9.096 1.00 14.77 C ATOM 546 CG GLU A 34 45.903 -88.585 -7.796 1.00 18.75 C ATOM 547 CD GLU A 34 44.504 -89.135 -8.064 1.00 22.28 C ATOM 548 OE1 GLU A 34 44.083 -89.096 -9.208 1.00 21.95 O ATOM 549 OE2 GLU A 34 43.873 -89.581 -7.120 1.00 25.19 O ATOM 550 H GLU A 34 48.761 -90.014 -8.248 1.00 0.00 H ATOM 551 HA GLU A 34 46.127 -90.522 -9.518 1.00 0.00 H ATOM 552 HB2 GLU A 34 47.641 -87.997 -8.915 1.00 0.00 H ATOM 553 HB3 GLU A 34 46.161 -88.041 -9.878 1.00 0.00 H ATOM 554 HG2 GLU A 34 46.429 -89.262 -7.138 1.00 0.00 H ATOM 555 HG3 GLU A 34 45.835 -87.599 -7.362 1.00 0.00 H ATOM 556 N GLY A 35 48.854 -90.195 -11.174 1.00 7.22 N ATOM 557 CA GLY A 35 49.414 -90.261 -12.529 1.00 6.29 C ATOM 558 C GLY A 35 49.717 -88.883 -13.133 1.00 6.93 C ATOM 559 O GLY A 35 49.990 -88.764 -14.328 1.00 7.41 O ATOM 560 H GLY A 35 49.447 -90.346 -10.406 1.00 0.00 H ATOM 561 HA2 GLY A 35 50.329 -90.832 -12.491 1.00 0.00 H ATOM 562 HA3 GLY A 35 48.711 -90.765 -13.178 1.00 0.00 H ATOM 563 N ILE A 36 49.663 -87.853 -12.299 1.00 5.86 N ATOM 564 CA ILE A 36 49.930 -86.485 -12.758 1.00 6.07 C ATOM 565 C ILE A 36 51.444 -86.204 -12.704 1.00 6.36 C ATOM 566 O ILE A 36 52.019 -86.219 -11.615 1.00 6.18 O ATOM 567 CB ILE A 36 49.216 -85.494 -11.830 1.00 7.47 C ATOM 568 CG1 ILE A 36 47.727 -85.876 -11.664 1.00 8.52 C ATOM 569 CG2 ILE A 36 49.312 -84.083 -12.431 1.00 7.36 C ATOM 570 CD1 ILE A 36 47.199 -85.310 -10.341 1.00 9.49 C ATOM 571 H ILE A 36 49.424 -88.007 -11.358 1.00 0.00 H ATOM 572 HA ILE A 36 49.549 -86.358 -13.754 1.00 0.00 H ATOM 573 HB ILE A 36 49.703 -85.507 -10.864 1.00 0.00 H ATOM 574 HG12 ILE A 36 47.150 -85.470 -12.484 1.00 0.00 H ATOM 575 HG13 ILE A 36 47.619 -86.949 -11.653 1.00 0.00 H ATOM 576 HG21 ILE A 36 50.331 -83.878 -12.727 1.00 0.00 H ATOM 577 HG22 ILE A 36 48.996 -83.359 -11.700 1.00 0.00 H ATOM 578 HG23 ILE A 36 48.670 -84.019 -13.298 1.00 0.00 H ATOM 579 HD11 ILE A 36 47.342 -84.242 -10.327 1.00 0.00 H ATOM 580 HD12 ILE A 36 47.739 -85.753 -9.519 1.00 0.00 H ATOM 581 HD13 ILE A 36 46.147 -85.535 -10.246 1.00 0.00 H ATOM 582 N PRO A 37 52.120 -85.942 -13.813 1.00 8.65 N ATOM 583 CA PRO A 37 53.590 -85.662 -13.773 1.00 9.18 C ATOM 584 C PRO A 37 53.930 -84.436 -12.887 1.00 9.85 C ATOM 585 O PRO A 37 53.265 -83.405 -12.985 1.00 8.51 O ATOM 586 CB PRO A 37 53.981 -85.417 -15.242 1.00 11.42 C ATOM 587 CG PRO A 37 52.866 -85.997 -16.055 1.00 9.27 C ATOM 588 CD PRO A 37 51.602 -85.897 -15.195 1.00 8.33 C ATOM 589 HA PRO A 37 54.080 -86.529 -13.395 1.00 0.00 H ATOM 590 HB2 PRO A 37 54.072 -84.353 -15.436 1.00 0.00 H ATOM 591 HB3 PRO A 37 54.911 -85.917 -15.475 1.00 0.00 H ATOM 592 HG2 PRO A 37 52.743 -85.443 -16.977 1.00 0.00 H ATOM 593 HG3 PRO A 37 53.067 -87.036 -16.275 1.00 0.00 H ATOM 594 HD2 PRO A 37 51.082 -84.963 -15.369 1.00 0.00 H ATOM 595 HD3 PRO A 37 50.961 -86.741 -15.387 1.00 0.00 H ATOM 596 N PRO A 38 54.942 -84.524 -12.026 1.00 8.71 N ATOM 597 CA PRO A 38 55.343 -83.388 -11.124 1.00 9.08 C ATOM 598 C PRO A 38 55.510 -82.036 -11.836 1.00 9.28 C ATOM 599 O PRO A 38 55.320 -80.991 -11.213 1.00 6.50 O ATOM 600 CB PRO A 38 56.694 -83.833 -10.548 1.00 10.31 C ATOM 601 CG PRO A 38 56.657 -85.321 -10.574 1.00 10.81 C ATOM 602 CD PRO A 38 55.811 -85.707 -11.792 1.00 12.00 C ATOM 603 HA PRO A 38 54.604 -83.258 -10.357 1.00 0.00 H ATOM 604 HB2 PRO A 38 57.507 -83.469 -11.166 1.00 0.00 H ATOM 605 HB3 PRO A 38 56.810 -83.480 -9.537 1.00 0.00 H ATOM 606 HG2 PRO A 38 57.659 -85.721 -10.669 1.00 0.00 H ATOM 607 HG3 PRO A 38 56.188 -85.697 -9.675 1.00 0.00 H ATOM 608 HD2 PRO A 38 56.439 -85.893 -12.654 1.00 0.00 H ATOM 609 HD3 PRO A 38 55.213 -86.572 -11.555 1.00 0.00 H ATOM 610 N ASP A 39 55.896 -82.035 -13.101 1.00 11.20 N ATOM 611 CA ASP A 39 56.111 -80.767 -13.802 1.00 14.96 C ATOM 612 C ASP A 39 54.791 -80.060 -14.109 1.00 13.99 C ATOM 613 O ASP A 39 54.780 -78.871 -14.427 1.00 13.75 O ATOM 614 CB ASP A 39 56.901 -81.020 -15.087 1.00 24.16 C ATOM 615 CG ASP A 39 56.037 -81.775 -16.092 1.00 31.06 C ATOM 616 OD1 ASP A 39 56.059 -82.995 -16.064 1.00 34.22 O ATOM 617 OD2 ASP A 39 55.368 -81.123 -16.875 1.00 35.55 O ATOM 618 H ASP A 39 56.072 -82.887 -13.559 1.00 0.00 H ATOM 619 HA ASP A 39 56.701 -80.142 -13.149 1.00 0.00 H ATOM 620 HB2 ASP A 39 57.204 -80.075 -15.513 1.00 0.00 H ATOM 621 HB3 ASP A 39 57.778 -81.607 -14.858 1.00 0.00 H ATOM 622 N GLN A 40 53.678 -80.794 -14.024 1.00 11.60 N ATOM 623 CA GLN A 40 52.357 -80.216 -14.309 1.00 10.76 C ATOM 624 C GLN A 40 51.610 -79.853 -13.028 1.00 8.01 C ATOM 625 O GLN A 40 50.465 -79.404 -13.077 1.00 8.96 O ATOM 626 CB GLN A 40 51.510 -81.196 -15.126 1.00 11.14 C ATOM 627 CG GLN A 40 52.101 -81.337 -16.526 1.00 14.85 C ATOM 628 CD GLN A 40 51.195 -82.208 -17.392 1.00 16.11 C ATOM 629 OE1 GLN A 40 50.097 -81.790 -17.760 1.00 20.52 O ATOM 630 NE2 GLN A 40 51.594 -83.400 -17.742 1.00 18.16 N ATOM 631 H GLN A 40 53.741 -81.735 -13.759 1.00 0.00 H ATOM 632 HA GLN A 40 52.491 -79.310 -14.885 1.00 0.00 H ATOM 633 HB2 GLN A 40 51.501 -82.158 -14.636 1.00 0.00 H ATOM 634 HB3 GLN A 40 50.500 -80.823 -15.201 1.00 0.00 H ATOM 635 HG2 GLN A 40 52.195 -80.355 -16.961 1.00 0.00 H ATOM 636 HG3 GLN A 40 53.077 -81.795 -16.463 1.00 0.00 H ATOM 637 HE21 GLN A 40 52.469 -83.728 -17.449 1.00 0.00 H ATOM 638 HE22 GLN A 40 51.018 -83.967 -18.296 1.00 0.00 H ATOM 639 N GLN A 41 52.244 -80.081 -11.886 1.00 6.52 N ATOM 640 CA GLN A 41 51.605 -79.807 -10.593 1.00 3.87 C ATOM 641 C GLN A 41 52.163 -78.578 -9.876 1.00 4.79 C ATOM 642 O GLN A 41 53.374 -78.365 -9.813 1.00 6.34 O ATOM 643 CB GLN A 41 51.799 -81.018 -9.682 1.00 4.20 C ATOM 644 CG GLN A 41 50.943 -82.179 -10.171 1.00 3.20 C ATOM 645 CD GLN A 41 51.110 -83.369 -9.232 1.00 4.89 C ATOM 646 OE1 GLN A 41 50.713 -83.304 -8.070 1.00 5.21 O ATOM 647 NE2 GLN A 41 51.674 -84.460 -9.671 1.00 7.13 N ATOM 648 H GLN A 41 53.147 -80.467 -11.916 1.00 0.00 H ATOM 649 HA GLN A 41 50.542 -79.668 -10.736 1.00 0.00 H ATOM 650 HB2 GLN A 41 52.835 -81.311 -9.705 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.519 -80.766 -8.670 1.00 0.00 H ATOM 652 HG2 GLN A 41 49.908 -81.879 -10.193 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.269 -82.473 -11.157 1.00 0.00 H ATOM 654 HE21 GLN A 41 51.987 -84.510 -10.598 1.00 0.00 H ATOM 655 HE22 GLN A 41 51.783 -85.229 -9.074 1.00 0.00 H ATOM 656 N ARG A 42 51.243 -77.814 -9.277 1.00 5.73 N ATOM 657 CA ARG A 42 51.586 -76.636 -8.479 1.00 6.97 C ATOM 658 C ARG A 42 50.938 -76.789 -7.102 1.00 7.15 C ATOM 659 O ARG A 42 49.722 -76.936 -7.002 1.00 7.33 O ATOM 660 CB ARG A 42 51.077 -75.342 -9.127 1.00 13.23 C ATOM 661 CG ARG A 42 51.988 -74.945 -10.285 1.00 21.27 C ATOM 662 CD ARG A 42 51.484 -73.635 -10.891 1.00 26.14 C ATOM 663 NE ARG A 42 52.337 -73.230 -12.003 1.00 32.26 N ATOM 664 CZ ARG A 42 52.318 -71.983 -12.467 1.00 34.32 C ATOM 665 NH1 ARG A 42 51.930 -71.004 -11.696 1.00 35.30 N ATOM 666 NH2 ARG A 42 52.689 -71.738 -13.693 1.00 36.39 N ATOM 667 H ARG A 42 50.301 -78.075 -9.345 1.00 0.00 H ATOM 668 HA ARG A 42 52.652 -76.581 -8.358 1.00 0.00 H ATOM 669 HB2 ARG A 42 50.087 -75.509 -9.514 1.00 0.00 H ATOM 670 HB3 ARG A 42 51.055 -74.547 -8.398 1.00 0.00 H ATOM 671 HG2 ARG A 42 52.996 -74.814 -9.922 1.00 0.00 H ATOM 672 HG3 ARG A 42 51.969 -75.718 -11.037 1.00 0.00 H ATOM 673 HD2 ARG A 42 50.474 -73.772 -11.249 1.00 0.00 H ATOM 674 HD3 ARG A 42 51.491 -72.867 -10.132 1.00 0.00 H ATOM 675 HE ARG A 42 52.935 -73.888 -12.416 1.00 0.00 H ATOM 676 HH11 ARG A 42 51.648 -71.189 -10.755 1.00 0.00 H ATOM 677 HH12 ARG A 42 51.915 -70.068 -12.047 1.00 0.00 H ATOM 678 HH21 ARG A 42 52.989 -72.486 -14.285 1.00 0.00 H ATOM 679 HH22 ARG A 42 52.675 -70.801 -14.041 1.00 0.00 H ATOM 680 N LEU A 43 51.745 -76.767 -6.041 1.00 4.65 N ATOM 681 CA LEU A 43 51.236 -76.917 -4.672 1.00 3.51 C ATOM 682 C LEU A 43 51.248 -75.578 -3.943 1.00 5.56 C ATOM 683 O LEU A 43 52.252 -74.866 -3.936 1.00 4.19 O ATOM 684 CB LEU A 43 52.099 -77.942 -3.923 1.00 3.74 C ATOM 685 CG LEU A 43 51.950 -79.351 -4.514 1.00 6.32 C ATOM 686 CD1 LEU A 43 52.981 -80.271 -3.853 1.00 9.55 C ATOM 687 CD2 LEU A 43 50.539 -79.899 -4.237 1.00 6.41 C ATOM 688 H LEU A 43 52.708 -76.649 -6.181 1.00 0.00 H ATOM 689 HA LEU A 43 50.217 -77.270 -4.706 1.00 0.00 H ATOM 690 HB2 LEU A 43 53.136 -77.643 -3.967 1.00 0.00 H ATOM 691 HB3 LEU A 43 51.764 -77.940 -2.897 1.00 0.00 H ATOM 692 HG LEU A 43 52.126 -79.317 -5.580 1.00 0.00 H ATOM 693 HD11 LEU A 43 52.818 -81.288 -4.179 1.00 0.00 H ATOM 694 HD12 LEU A 43 52.877 -80.216 -2.780 1.00 0.00 H ATOM 695 HD13 LEU A 43 53.975 -79.958 -4.136 1.00 0.00 H ATOM 696 HD21 LEU A 43 50.544 -80.976 -4.328 1.00 0.00 H ATOM 697 HD22 LEU A 43 49.848 -79.489 -4.951 1.00 0.00 H ATOM 698 HD23 LEU A 43 50.229 -79.626 -3.239 1.00 0.00 H ATOM 699 N ILE A 44 50.110 -75.247 -3.331 1.00 4.58 N ATOM 700 CA ILE A 44 49.959 -73.990 -2.593 1.00 5.55 C ATOM 701 C ILE A 44 49.534 -74.260 -1.149 1.00 5.46 C ATOM 702 O ILE A 44 48.658 -75.088 -0.886 1.00 6.04 O ATOM 703 CB ILE A 44 48.894 -73.100 -3.287 1.00 6.80 C ATOM 704 CG1 ILE A 44 49.499 -72.341 -4.503 1.00 10.31 C ATOM 705 CG2 ILE A 44 48.321 -72.064 -2.295 1.00 7.39 C ATOM 706 CD1 ILE A 44 49.337 -73.137 -5.801 1.00 13.90 C ATOM 707 H ILE A 44 49.346 -75.857 -3.388 1.00 0.00 H ATOM 708 HA ILE A 44 50.900 -73.462 -2.575 1.00 0.00 H ATOM 709 HB ILE A 44 48.086 -73.733 -3.627 1.00 0.00 H ATOM 710 HG12 ILE A 44 48.992 -71.392 -4.603 1.00 0.00 H ATOM 711 HG13 ILE A 44 50.544 -72.146 -4.346 1.00 0.00 H ATOM 712 HG21 ILE A 44 47.809 -71.284 -2.841 1.00 0.00 H ATOM 713 HG22 ILE A 44 49.126 -71.632 -1.720 1.00 0.00 H ATOM 714 HG23 ILE A 44 47.624 -72.552 -1.629 1.00 0.00 H ATOM 715 HD11 ILE A 44 48.428 -72.837 -6.300 1.00 0.00 H ATOM 716 HD12 ILE A 44 49.298 -74.194 -5.580 1.00 0.00 H ATOM 717 HD13 ILE A 44 50.184 -72.938 -6.442 1.00 0.00 H ATOM 718 N PHE A 45 50.141 -73.514 -0.227 1.00 6.75 N ATOM 719 CA PHE A 45 49.812 -73.618 1.192 1.00 4.70 C ATOM 720 C PHE A 45 49.736 -72.220 1.788 1.00 6.34 C ATOM 721 O PHE A 45 50.674 -71.431 1.670 1.00 5.45 O ATOM 722 CB PHE A 45 50.856 -74.448 1.938 1.00 5.51 C ATOM 723 CG PHE A 45 50.506 -74.495 3.408 1.00 5.98 C ATOM 724 CD1 PHE A 45 49.438 -75.287 3.849 1.00 6.86 C ATOM 725 CD2 PHE A 45 51.250 -73.749 4.331 1.00 5.87 C ATOM 726 CE1 PHE A 45 49.115 -75.332 5.210 1.00 6.68 C ATOM 727 CE2 PHE A 45 50.927 -73.794 5.692 1.00 6.64 C ATOM 728 CZ PHE A 45 49.859 -74.586 6.132 1.00 6.84 C ATOM 729 H PHE A 45 50.808 -72.856 -0.508 1.00 0.00 H ATOM 730 HA PHE A 45 48.843 -74.091 1.295 1.00 0.00 H ATOM 731 HB2 PHE A 45 50.868 -75.450 1.540 1.00 0.00 H ATOM 732 HB3 PHE A 45 51.827 -74.001 1.813 1.00 0.00 H ATOM 733 HD1 PHE A 45 48.864 -75.862 3.138 1.00 0.00 H ATOM 734 HD2 PHE A 45 52.074 -73.138 3.992 1.00 0.00 H ATOM 735 HE1 PHE A 45 48.291 -75.943 5.550 1.00 0.00 H ATOM 736 HE2 PHE A 45 51.501 -73.218 6.403 1.00 0.00 H ATOM 737 HZ PHE A 45 49.609 -74.621 7.182 1.00 0.00 H ATOM 738 N ALA A 46 48.617 -71.922 2.428 1.00 6.53 N ATOM 739 CA ALA A 46 48.414 -70.622 3.046 1.00 7.15 C ATOM 740 C ALA A 46 48.746 -69.483 2.083 1.00 9.00 C ATOM 741 O ALA A 46 49.261 -68.442 2.490 1.00 11.15 O ATOM 742 CB ALA A 46 49.255 -70.523 4.321 1.00 8.99 C ATOM 743 H ALA A 46 47.911 -72.598 2.498 1.00 0.00 H ATOM 744 HA ALA A 46 47.374 -70.541 3.323 1.00 0.00 H ATOM 745 HB1 ALA A 46 50.298 -70.427 4.057 1.00 0.00 H ATOM 746 HB2 ALA A 46 49.114 -71.414 4.915 1.00 0.00 H ATOM 747 HB3 ALA A 46 48.946 -69.659 4.890 1.00 0.00 H ATOM 748 N GLY A 47 48.389 -69.668 0.809 1.00 9.35 N ATOM 749 CA GLY A 47 48.593 -68.623 -0.197 1.00 11.68 C ATOM 750 C GLY A 47 49.996 -68.595 -0.814 1.00 11.14 C ATOM 751 O GLY A 47 50.270 -67.741 -1.658 1.00 13.93 O ATOM 752 H GLY A 47 47.936 -70.497 0.550 1.00 0.00 H ATOM 753 HA2 GLY A 47 47.878 -68.757 -0.995 1.00 0.00 H ATOM 754 HA3 GLY A 47 48.403 -67.666 0.267 1.00 0.00 H ATOM 755 N LYS A 48 50.897 -69.496 -0.401 1.00 10.47 N ATOM 756 CA LYS A 48 52.269 -69.505 -0.942 1.00 8.82 C ATOM 757 C LYS A 48 52.539 -70.749 -1.792 1.00 7.68 C ATOM 758 O LYS A 48 52.165 -71.859 -1.419 1.00 6.47 O ATOM 759 CB LYS A 48 53.276 -69.501 0.208 1.00 9.74 C ATOM 760 CG LYS A 48 53.096 -68.253 1.076 1.00 14.14 C ATOM 761 CD LYS A 48 54.102 -68.293 2.230 1.00 16.32 C ATOM 762 CE LYS A 48 53.948 -67.041 3.099 1.00 20.04 C ATOM 763 NZ LYS A 48 53.858 -65.842 2.218 1.00 23.92 N ATOM 764 H LYS A 48 50.657 -70.145 0.288 1.00 0.00 H ATOM 765 HA LYS A 48 52.431 -68.629 -1.553 1.00 0.00 H ATOM 766 HB2 LYS A 48 53.095 -70.396 0.784 1.00 0.00 H ATOM 767 HB3 LYS A 48 54.285 -69.539 -0.177 1.00 0.00 H ATOM 768 HG2 LYS A 48 53.270 -67.370 0.478 1.00 0.00 H ATOM 769 HG3 LYS A 48 52.093 -68.226 1.472 1.00 0.00 H ATOM 770 HD2 LYS A 48 53.912 -69.177 2.821 1.00 0.00 H ATOM 771 HD3 LYS A 48 55.108 -68.342 1.840 1.00 0.00 H ATOM 772 HE2 LYS A 48 53.046 -67.112 3.688 1.00 0.00 H ATOM 773 HE3 LYS A 48 54.811 -66.939 3.741 1.00 0.00 H ATOM 774 HZ1 LYS A 48 53.031 -65.931 1.595 1.00 0.00 H ATOM 775 HZ2 LYS A 48 54.721 -65.771 1.642 1.00 0.00 H ATOM 776 HZ3 LYS A 48 53.759 -64.988 2.803 1.00 0.00 H ATOM 777 N GLN A 49 53.228 -70.553 -2.919 1.00 8.89 N ATOM 778 CA GLN A 49 53.584 -71.671 -3.794 1.00 7.18 C ATOM 779 C GLN A 49 54.800 -72.364 -3.183 1.00 8.23 C ATOM 780 O GLN A 49 55.784 -71.709 -2.838 1.00 9.70 O ATOM 781 CB GLN A 49 53.877 -71.134 -5.197 1.00 11.67 C ATOM 782 CG GLN A 49 54.008 -72.292 -6.189 1.00 15.82 C ATOM 783 CD GLN A 49 54.128 -71.750 -7.609 1.00 20.21 C ATOM 784 OE1 GLN A 49 54.881 -70.807 -7.853 1.00 23.23 O ATOM 785 NE2 GLN A 49 53.425 -72.292 -8.566 1.00 20.67 N ATOM 786 H GLN A 49 53.528 -69.649 -3.156 1.00 0.00 H ATOM 787 HA GLN A 49 52.759 -72.371 -3.839 1.00 0.00 H ATOM 788 HB2 GLN A 49 53.058 -70.486 -5.472 1.00 0.00 H ATOM 789 HB3 GLN A 49 54.794 -70.563 -5.178 1.00 0.00 H ATOM 790 HG2 GLN A 49 54.888 -72.871 -5.950 1.00 0.00 H ATOM 791 HG3 GLN A 49 53.134 -72.923 -6.120 1.00 0.00 H ATOM 792 HE21 GLN A 49 52.826 -73.043 -8.369 1.00 0.00 H ATOM 793 HE22 GLN A 49 53.495 -71.948 -9.481 1.00 0.00 H ATOM 794 N LEU A 50 54.727 -73.684 -3.032 1.00 6.51 N ATOM 795 CA LEU A 50 55.829 -74.441 -2.437 1.00 7.41 C ATOM 796 C LEU A 50 56.867 -74.848 -3.487 1.00 8.27 C ATOM 797 O LEU A 50 56.517 -75.271 -4.589 1.00 8.34 O ATOM 798 CB LEU A 50 55.278 -75.692 -1.755 1.00 7.13 C ATOM 799 CG LEU A 50 54.135 -75.312 -0.810 1.00 7.53 C ATOM 800 CD1 LEU A 50 53.548 -76.585 -0.192 1.00 8.14 C ATOM 801 CD2 LEU A 50 54.658 -74.388 0.300 1.00 9.11 C ATOM 802 H LEU A 50 53.913 -74.154 -3.308 1.00 0.00 H ATOM 803 HA LEU A 50 56.315 -73.835 -1.686 1.00 0.00 H ATOM 804 HB2 LEU A 50 54.916 -76.390 -2.497 1.00 0.00 H ATOM 805 HB3 LEU A 50 56.070 -76.158 -1.196 1.00 0.00 H ATOM 806 HG LEU A 50 53.370 -74.802 -1.379 1.00 0.00 H ATOM 807 HD11 LEU A 50 54.224 -76.964 0.561 1.00 0.00 H ATOM 808 HD12 LEU A 50 53.411 -77.330 -0.961 1.00 0.00 H ATOM 809 HD13 LEU A 50 52.596 -76.358 0.262 1.00 0.00 H ATOM 810 HD21 LEU A 50 54.699 -73.373 -0.067 1.00 0.00 H ATOM 811 HD22 LEU A 50 55.644 -74.702 0.595 1.00 0.00 H ATOM 812 HD23 LEU A 50 54.000 -74.433 1.153 1.00 0.00 H ATOM 813 N GLU A 51 58.153 -74.702 -3.135 1.00 9.43 N ATOM 814 CA GLU A 51 59.243 -75.045 -4.064 1.00 11.90 C ATOM 815 C GLU A 51 59.711 -76.493 -3.894 1.00 11.49 C ATOM 816 O GLU A 51 59.645 -77.056 -2.805 1.00 9.88 O ATOM 817 CB GLU A 51 60.426 -74.095 -3.872 1.00 16.56 C ATOM 818 CG GLU A 51 60.052 -72.701 -4.378 1.00 26.06 C ATOM 819 CD GLU A 51 61.226 -71.746 -4.191 1.00 29.86 C ATOM 820 OE1 GLU A 51 62.253 -72.191 -3.704 1.00 32.13 O ATOM 821 OE2 GLU A 51 61.083 -70.586 -4.539 1.00 33.44 O ATOM 822 H GLU A 51 58.373 -74.341 -2.252 1.00 0.00 H ATOM 823 HA GLU A 51 58.869 -74.942 -5.072 1.00 0.00 H ATOM 824 HB2 GLU A 51 60.683 -74.052 -2.824 1.00 0.00 H ATOM 825 HB3 GLU A 51 61.271 -74.458 -4.438 1.00 0.00 H ATOM 826 HG2 GLU A 51 59.808 -72.771 -5.428 1.00 0.00 H ATOM 827 HG3 GLU A 51 59.193 -72.325 -3.842 1.00 0.00 H ATOM 828 N ASP A 52 60.161 -77.084 -5.010 1.00 12.71 N ATOM 829 CA ASP A 52 60.614 -78.481 -5.021 1.00 16.56 C ATOM 830 C ASP A 52 61.891 -78.726 -4.197 1.00 15.83 C ATOM 831 O ASP A 52 62.153 -79.860 -3.797 1.00 17.21 O ATOM 832 CB ASP A 52 60.840 -78.930 -6.467 1.00 21.05 C ATOM 833 CG ASP A 52 59.506 -79.069 -7.190 1.00 25.12 C ATOM 834 OD1 ASP A 52 58.943 -80.149 -7.141 1.00 28.37 O ATOM 835 OD2 ASP A 52 59.070 -78.096 -7.783 1.00 25.82 O ATOM 836 H ASP A 52 60.175 -76.586 -5.846 1.00 0.00 H ATOM 837 HA ASP A 52 59.848 -79.096 -4.594 1.00 0.00 H ATOM 838 HB2 ASP A 52 61.451 -78.207 -6.981 1.00 0.00 H ATOM 839 HB3 ASP A 52 61.335 -79.881 -6.471 1.00 0.00 H ATOM 840 N GLY A 53 62.694 -77.692 -3.957 1.00 15.00 N ATOM 841 CA GLY A 53 63.947 -77.860 -3.195 1.00 11.77 C ATOM 842 C GLY A 53 63.780 -77.618 -1.686 1.00 11.10 C ATOM 843 O GLY A 53 64.761 -77.680 -0.944 1.00 11.25 O ATOM 844 H GLY A 53 62.457 -76.808 -4.306 1.00 0.00 H ATOM 845 HA2 GLY A 53 64.317 -78.866 -3.340 1.00 0.00 H ATOM 846 HA3 GLY A 53 64.674 -77.164 -3.585 1.00 0.00 H ATOM 847 N ARG A 54 62.563 -77.355 -1.231 1.00 8.53 N ATOM 848 CA ARG A 54 62.322 -77.120 0.211 1.00 9.05 C ATOM 849 C ARG A 54 61.534 -78.279 0.848 1.00 8.96 C ATOM 850 O ARG A 54 60.952 -79.103 0.143 1.00 11.60 O ATOM 851 CB ARG A 54 61.528 -75.828 0.379 1.00 7.97 C ATOM 852 CG ARG A 54 62.312 -74.597 -0.106 1.00 9.62 C ATOM 853 CD ARG A 54 63.653 -74.466 0.623 1.00 12.20 C ATOM 854 NE ARG A 54 64.167 -73.109 0.480 1.00 18.23 N ATOM 855 CZ ARG A 54 65.067 -72.619 1.327 1.00 22.08 C ATOM 856 NH1 ARG A 54 66.030 -73.380 1.772 1.00 23.38 N ATOM 857 NH2 ARG A 54 64.985 -71.375 1.714 1.00 25.50 N ATOM 858 H ARG A 54 61.806 -77.325 -1.860 1.00 0.00 H ATOM 859 HA ARG A 54 63.260 -77.035 0.734 1.00 0.00 H ATOM 860 HB2 ARG A 54 60.629 -75.910 -0.204 1.00 0.00 H ATOM 861 HB3 ARG A 54 61.270 -75.700 1.419 1.00 0.00 H ATOM 862 HG2 ARG A 54 62.457 -74.634 -1.176 1.00 0.00 H ATOM 863 HG3 ARG A 54 61.718 -73.719 0.101 1.00 0.00 H ATOM 864 HD2 ARG A 54 63.507 -74.682 1.670 1.00 0.00 H ATOM 865 HD3 ARG A 54 64.368 -75.161 0.208 1.00 0.00 H ATOM 866 HE ARG A 54 63.844 -72.547 -0.255 1.00 0.00 H ATOM 867 HH11 ARG A 54 66.092 -74.333 1.475 1.00 0.00 H ATOM 868 HH12 ARG A 54 66.706 -73.009 2.408 1.00 0.00 H ATOM 869 HH21 ARG A 54 64.248 -70.793 1.371 1.00 0.00 H ATOM 870 HH22 ARG A 54 65.660 -71.005 2.351 1.00 0.00 H ATOM 871 N THR A 55 61.517 -78.328 2.200 1.00 9.05 N ATOM 872 CA THR A 55 60.787 -79.383 2.934 1.00 9.03 C ATOM 873 C THR A 55 59.516 -78.845 3.590 1.00 8.15 C ATOM 874 O THR A 55 59.318 -77.638 3.715 1.00 5.91 O ATOM 875 CB THR A 55 61.625 -79.993 4.067 1.00 11.15 C ATOM 876 OG1 THR A 55 61.923 -78.996 5.035 1.00 11.95 O ATOM 877 CG2 THR A 55 62.927 -80.581 3.513 1.00 11.71 C ATOM 878 H THR A 55 61.994 -77.637 2.702 1.00 0.00 H ATOM 879 HA THR A 55 60.513 -80.167 2.256 1.00 0.00 H ATOM 880 HB THR A 55 61.052 -80.787 4.523 1.00 0.00 H ATOM 881 HG1 THR A 55 62.151 -78.188 4.569 1.00 0.00 H ATOM 882 HG21 THR A 55 62.735 -81.059 2.564 1.00 0.00 H ATOM 883 HG22 THR A 55 63.314 -81.313 4.212 1.00 0.00 H ATOM 884 HG23 THR A 55 63.652 -79.791 3.381 1.00 0.00 H ATOM 885 N LEU A 56 58.674 -79.782 4.034 1.00 6.91 N ATOM 886 CA LEU A 56 57.426 -79.421 4.718 1.00 8.29 C ATOM 887 C LEU A 56 57.713 -78.611 5.982 1.00 8.05 C ATOM 888 O LEU A 56 57.013 -77.638 6.264 1.00 10.17 O ATOM 889 CB LEU A 56 56.634 -80.675 5.120 1.00 6.60 C ATOM 890 CG LEU A 56 56.240 -81.500 3.890 1.00 7.73 C ATOM 891 CD1 LEU A 56 55.629 -82.822 4.361 1.00 9.85 C ATOM 892 CD2 LEU A 56 55.202 -80.744 3.047 1.00 8.64 C ATOM 893 H LEU A 56 58.900 -80.729 3.893 1.00 0.00 H ATOM 894 HA LEU A 56 56.817 -78.817 4.074 1.00 0.00 H ATOM 895 HB2 LEU A 56 57.246 -81.283 5.768 1.00 0.00 H ATOM 896 HB3 LEU A 56 55.742 -80.375 5.649 1.00 0.00 H ATOM 897 HG LEU A 56 57.122 -81.710 3.304 1.00 0.00 H ATOM 898 HD11 LEU A 56 55.237 -83.361 3.512 1.00 0.00 H ATOM 899 HD12 LEU A 56 54.830 -82.621 5.060 1.00 0.00 H ATOM 900 HD13 LEU A 56 56.389 -83.417 4.845 1.00 0.00 H ATOM 901 HD21 LEU A 56 54.726 -81.429 2.362 1.00 0.00 H ATOM 902 HD22 LEU A 56 55.683 -79.962 2.491 1.00 0.00 H ATOM 903 HD23 LEU A 56 54.455 -80.313 3.698 1.00 0.00 H ATOM 904 N SER A 57 58.722 -79.017 6.767 1.00 8.92 N ATOM 905 CA SER A 57 59.016 -78.295 8.005 1.00 9.00 C ATOM 906 C SER A 57 59.407 -76.843 7.740 1.00 9.44 C ATOM 907 O SER A 57 59.162 -75.967 8.569 1.00 10.91 O ATOM 908 CB SER A 57 60.112 -78.982 8.820 1.00 10.32 C ATOM 909 OG SER A 57 61.317 -78.988 8.064 1.00 13.59 O ATOM 910 H SER A 57 59.241 -79.808 6.540 1.00 0.00 H ATOM 911 HA SER A 57 58.113 -78.284 8.598 1.00 0.00 H ATOM 912 HB2 SER A 57 60.264 -78.415 9.721 1.00 0.00 H ATOM 913 HB3 SER A 57 59.804 -79.998 9.035 1.00 0.00 H ATOM 914 HG SER A 57 61.566 -79.901 7.908 1.00 0.00 H ATOM 915 N ASP A 58 60.015 -76.593 6.595 1.00 9.11 N ATOM 916 CA ASP A 58 60.431 -75.238 6.254 1.00 7.91 C ATOM 917 C ASP A 58 59.216 -74.318 6.159 1.00 9.12 C ATOM 918 O ASP A 58 59.315 -73.116 6.407 1.00 8.61 O ATOM 919 CB ASP A 58 61.178 -75.240 4.918 1.00 8.41 C ATOM 920 CG ASP A 58 62.499 -75.989 5.057 1.00 11.50 C ATOM 921 OD1 ASP A 58 63.034 -76.008 6.153 1.00 10.05 O ATOM 922 OD2 ASP A 58 62.956 -76.534 4.066 1.00 11.70 O ATOM 923 H ASP A 58 60.198 -77.332 5.971 1.00 0.00 H ATOM 924 HA ASP A 58 61.093 -74.869 7.023 1.00 0.00 H ATOM 925 HB2 ASP A 58 60.570 -75.716 4.164 1.00 0.00 H ATOM 926 HB3 ASP A 58 61.376 -74.224 4.613 1.00 0.00 H ATOM 927 N TYR A 59 58.066 -74.891 5.796 1.00 7.97 N ATOM 928 CA TYR A 59 56.827 -74.116 5.667 1.00 8.45 C ATOM 929 C TYR A 59 55.934 -74.272 6.897 1.00 10.98 C ATOM 930 O TYR A 59 54.758 -73.909 6.867 1.00 12.95 O ATOM 931 CB TYR A 59 56.042 -74.559 4.435 1.00 7.94 C ATOM 932 CG TYR A 59 56.778 -74.121 3.195 1.00 6.91 C ATOM 933 CD1 TYR A 59 56.775 -72.772 2.821 1.00 4.59 C ATOM 934 CD2 TYR A 59 57.459 -75.061 2.418 1.00 6.98 C ATOM 935 CE1 TYR A 59 57.454 -72.364 1.667 1.00 5.39 C ATOM 936 CE2 TYR A 59 58.136 -74.654 1.267 1.00 6.52 C ATOM 937 CZ TYR A 59 58.135 -73.306 0.889 1.00 6.76 C ATOM 938 OH TYR A 59 58.804 -72.906 -0.250 1.00 7.63 O ATOM 939 H TYR A 59 58.046 -75.856 5.621 1.00 0.00 H ATOM 940 HA TYR A 59 57.074 -73.068 5.575 1.00 0.00 H ATOM 941 HB2 TYR A 59 55.938 -75.635 4.434 1.00 0.00 H ATOM 942 HB3 TYR A 59 55.063 -74.102 4.452 1.00 0.00 H ATOM 943 HD1 TYR A 59 56.249 -72.046 3.423 1.00 0.00 H ATOM 944 HD2 TYR A 59 57.462 -76.101 2.707 1.00 0.00 H ATOM 945 HE1 TYR A 59 57.453 -71.324 1.378 1.00 0.00 H ATOM 946 HE2 TYR A 59 58.652 -75.379 0.669 1.00 0.00 H ATOM 947 HH TYR A 59 59.587 -73.454 -0.342 1.00 0.00 H ATOM 948 N ASN A 60 56.497 -74.807 7.983 1.00 12.38 N ATOM 949 CA ASN A 60 55.771 -75.010 9.232 1.00 13.94 C ATOM 950 C ASN A 60 54.440 -75.725 9.014 1.00 14.16 C ATOM 951 O ASN A 60 53.443 -75.403 9.662 1.00 14.26 O ATOM 952 CB ASN A 60 55.530 -73.675 9.939 1.00 19.23 C ATOM 953 CG ASN A 60 56.846 -73.122 10.473 1.00 22.65 C ATOM 954 OD1 ASN A 60 57.318 -73.550 11.526 1.00 25.45 O ATOM 955 ND2 ASN A 60 57.470 -72.189 9.807 1.00 24.09 N ATOM 956 H ASN A 60 57.433 -75.072 7.947 1.00 0.00 H ATOM 957 HA ASN A 60 56.383 -75.626 9.873 1.00 0.00 H ATOM 958 HB2 ASN A 60 55.102 -72.971 9.240 1.00 0.00 H ATOM 959 HB3 ASN A 60 54.845 -73.823 10.761 1.00 0.00 H ATOM 960 HD21 ASN A 60 57.091 -71.848 8.970 1.00 0.00 H ATOM 961 HD22 ASN A 60 58.316 -71.829 10.144 1.00 0.00 H ATOM 962 N ILE A 61 54.431 -76.714 8.125 1.00 11.08 N ATOM 963 CA ILE A 61 53.211 -77.480 7.872 1.00 11.78 C ATOM 964 C ILE A 61 53.084 -78.540 8.964 1.00 13.74 C ATOM 965 O ILE A 61 54.016 -79.308 9.201 1.00 14.60 O ATOM 966 CB ILE A 61 53.269 -78.091 6.465 1.00 11.80 C ATOM 967 CG1 ILE A 61 53.270 -76.953 5.439 1.00 11.56 C ATOM 968 CG2 ILE A 61 52.047 -78.979 6.230 1.00 13.29 C ATOM 969 CD1 ILE A 61 53.518 -77.497 4.029 1.00 11.42 C ATOM 970 H ILE A 61 55.260 -76.950 7.657 1.00 0.00 H ATOM 971 HA ILE A 61 52.359 -76.816 7.941 1.00 0.00 H ATOM 972 HB ILE A 61 54.172 -78.675 6.365 1.00 0.00 H ATOM 973 HG12 ILE A 61 52.314 -76.451 5.465 1.00 0.00 H ATOM 974 HG13 ILE A 61 54.049 -76.248 5.690 1.00 0.00 H ATOM 975 HG21 ILE A 61 51.154 -78.388 6.343 1.00 0.00 H ATOM 976 HG22 ILE A 61 52.041 -79.787 6.946 1.00 0.00 H ATOM 977 HG23 ILE A 61 52.085 -79.386 5.230 1.00 0.00 H ATOM 978 HD11 ILE A 61 54.554 -77.784 3.930 1.00 0.00 H ATOM 979 HD12 ILE A 61 53.287 -76.731 3.303 1.00 0.00 H ATOM 980 HD13 ILE A 61 52.888 -78.357 3.855 1.00 0.00 H ATOM 981 N GLN A 62 51.941 -78.548 9.667 1.00 13.97 N ATOM 982 CA GLN A 62 51.708 -79.478 10.781 1.00 15.52 C ATOM 983 C GLN A 62 50.686 -80.560 10.425 1.00 13.94 C ATOM 984 O GLN A 62 50.033 -80.509 9.383 1.00 12.15 O ATOM 985 CB GLN A 62 51.204 -78.675 11.980 1.00 19.53 C ATOM 986 CG GLN A 62 52.294 -77.709 12.449 1.00 26.38 C ATOM 987 CD GLN A 62 53.472 -78.487 13.026 1.00 30.61 C ATOM 988 OE1 GLN A 62 54.592 -78.380 12.527 1.00 33.23 O ATOM 989 NE2 GLN A 62 53.285 -79.269 14.055 1.00 32.71 N ATOM 990 H GLN A 62 51.250 -77.890 9.451 1.00 0.00 H ATOM 991 HA GLN A 62 52.642 -79.956 11.037 1.00 0.00 H ATOM 992 HB2 GLN A 62 50.323 -78.115 11.700 1.00 0.00 H ATOM 993 HB3 GLN A 62 50.954 -79.353 12.782 1.00 0.00 H ATOM 994 HG2 GLN A 62 52.628 -77.118 11.610 1.00 0.00 H ATOM 995 HG3 GLN A 62 51.891 -77.058 13.211 1.00 0.00 H ATOM 996 HE21 GLN A 62 52.392 -79.353 14.450 1.00 0.00 H ATOM 997 HE22 GLN A 62 54.037 -79.772 14.431 1.00 0.00 H ATOM 998 N LYS A 63 50.589 -81.553 11.309 1.00 11.73 N ATOM 999 CA LYS A 63 49.670 -82.662 11.065 1.00 11.97 C ATOM 1000 C LYS A 63 48.258 -82.167 10.745 1.00 10.41 C ATOM 1001 O LYS A 63 47.780 -81.185 11.312 1.00 9.59 O ATOM 1002 CB LYS A 63 49.596 -83.635 12.246 1.00 13.73 C ATOM 1003 CG LYS A 63 49.127 -82.889 13.496 1.00 16.98 C ATOM 1004 CD LYS A 63 49.291 -83.794 14.720 1.00 20.19 C ATOM 1005 CE LYS A 63 48.601 -83.155 15.926 1.00 23.42 C ATOM 1006 NZ LYS A 63 48.987 -83.888 17.166 1.00 25.97 N ATOM 1007 H LYS A 63 51.167 -81.552 12.098 1.00 0.00 H ATOM 1008 HA LYS A 63 50.040 -83.220 10.215 1.00 0.00 H ATOM 1009 HB2 LYS A 63 48.896 -84.425 12.015 1.00 0.00 H ATOM 1010 HB3 LYS A 63 50.571 -84.059 12.432 1.00 0.00 H ATOM 1011 HG2 LYS A 63 49.720 -81.995 13.626 1.00 0.00 H ATOM 1012 HG3 LYS A 63 48.087 -82.619 13.387 1.00 0.00 H ATOM 1013 HD2 LYS A 63 48.844 -84.756 14.517 1.00 0.00 H ATOM 1014 HD3 LYS A 63 50.341 -83.923 14.935 1.00 0.00 H ATOM 1015 HE2 LYS A 63 48.906 -82.122 16.010 1.00 0.00 H ATOM 1016 HE3 LYS A 63 47.530 -83.204 15.797 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 49.650 -83.310 17.720 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 49.443 -84.788 16.908 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 48.139 -84.079 17.735 1.00 0.00 H ATOM 1020 N GLU A 64 47.616 -82.862 9.808 1.00 10.04 N ATOM 1021 CA GLU A 64 46.264 -82.529 9.353 1.00 10.94 C ATOM 1022 C GLU A 64 46.200 -81.202 8.609 1.00 9.74 C ATOM 1023 O GLU A 64 45.125 -80.617 8.477 1.00 9.42 O ATOM 1024 CB GLU A 64 45.211 -82.507 10.463 1.00 18.31 C ATOM 1025 CG GLU A 64 45.060 -83.909 11.054 1.00 24.16 C ATOM 1026 CD GLU A 64 43.846 -83.947 11.977 1.00 29.00 C ATOM 1027 OE1 GLU A 64 43.290 -82.892 12.235 1.00 31.72 O ATOM 1028 OE2 GLU A 64 43.492 -85.029 12.415 1.00 32.61 O ATOM 1029 H GLU A 64 48.074 -83.624 9.394 1.00 0.00 H ATOM 1030 HA GLU A 64 45.961 -83.255 8.614 1.00 0.00 H ATOM 1031 HB2 GLU A 64 45.518 -81.815 11.233 1.00 0.00 H ATOM 1032 HB3 GLU A 64 44.261 -82.187 10.062 1.00 0.00 H ATOM 1033 HG2 GLU A 64 44.922 -84.610 10.245 1.00 0.00 H ATOM 1034 HG3 GLU A 64 45.938 -84.166 11.628 1.00 0.00 H ATOM 1035 N SER A 65 47.319 -80.760 8.056 1.00 6.85 N ATOM 1036 CA SER A 65 47.340 -79.548 7.252 1.00 6.90 C ATOM 1037 C SER A 65 46.768 -79.883 5.881 1.00 4.72 C ATOM 1038 O SER A 65 46.926 -81.004 5.395 1.00 3.91 O ATOM 1039 CB SER A 65 48.769 -79.033 7.118 1.00 7.28 C ATOM 1040 OG SER A 65 49.195 -78.487 8.359 1.00 10.56 O ATOM 1041 H SER A 65 48.138 -81.284 8.174 1.00 0.00 H ATOM 1042 HA SER A 65 46.723 -78.784 7.705 1.00 0.00 H ATOM 1043 HB2 SER A 65 49.418 -79.853 6.856 1.00 0.00 H ATOM 1044 HB3 SER A 65 48.809 -78.284 6.339 1.00 0.00 H ATOM 1045 HG SER A 65 49.034 -79.142 9.042 1.00 0.00 H ATOM 1046 N THR A 66 46.109 -78.905 5.246 1.00 4.48 N ATOM 1047 CA THR A 66 45.524 -79.104 3.919 1.00 3.80 C ATOM 1048 C THR A 66 46.304 -78.292 2.886 1.00 4.60 C ATOM 1049 O THR A 66 46.463 -77.078 3.012 1.00 5.33 O ATOM 1050 CB THR A 66 44.055 -78.664 3.907 1.00 2.85 C ATOM 1051 OG1 THR A 66 43.326 -79.433 4.853 1.00 2.15 O ATOM 1052 CG2 THR A 66 43.463 -78.877 2.510 1.00 3.40 C ATOM 1053 H THR A 66 46.020 -78.031 5.674 1.00 0.00 H ATOM 1054 HA THR A 66 45.579 -80.152 3.645 1.00 0.00 H ATOM 1055 HB THR A 66 43.991 -77.617 4.163 1.00 0.00 H ATOM 1056 HG1 THR A 66 43.534 -79.101 5.729 1.00 0.00 H ATOM 1057 HG21 THR A 66 43.877 -78.149 1.829 1.00 0.00 H ATOM 1058 HG22 THR A 66 42.388 -78.761 2.551 1.00 0.00 H ATOM 1059 HG23 THR A 66 43.703 -79.872 2.164 1.00 0.00 H ATOM 1060 N LEU A 67 46.750 -78.987 1.845 1.00 4.17 N ATOM 1061 CA LEU A 67 47.479 -78.378 0.737 1.00 3.85 C ATOM 1062 C LEU A 67 46.524 -78.284 -0.447 1.00 3.80 C ATOM 1063 O LEU A 67 45.552 -79.028 -0.536 1.00 5.54 O ATOM 1064 CB LEU A 67 48.685 -79.269 0.370 1.00 7.18 C ATOM 1065 CG LEU A 67 49.943 -78.819 1.115 1.00 9.67 C ATOM 1066 CD1 LEU A 67 49.712 -78.872 2.627 1.00 8.12 C ATOM 1067 CD2 LEU A 67 51.111 -79.737 0.741 1.00 11.66 C ATOM 1068 H LEU A 67 46.553 -79.944 1.794 1.00 0.00 H ATOM 1069 HA LEU A 67 47.808 -77.385 1.010 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.463 -80.287 0.646 1.00 0.00 H ATOM 1071 HB3 LEU A 67 48.870 -79.221 -0.695 1.00 0.00 H ATOM 1072 HG LEU A 67 50.177 -77.818 0.820 1.00 0.00 H ATOM 1073 HD11 LEU A 67 49.440 -79.876 2.915 1.00 0.00 H ATOM 1074 HD12 LEU A 67 48.919 -78.192 2.897 1.00 0.00 H ATOM 1075 HD13 LEU A 67 50.620 -78.585 3.138 1.00 0.00 H ATOM 1076 HD21 LEU A 67 51.910 -79.617 1.459 1.00 0.00 H ATOM 1077 HD22 LEU A 67 51.471 -79.475 -0.243 1.00 0.00 H ATOM 1078 HD23 LEU A 67 50.779 -80.764 0.739 1.00 0.00 H ATOM 1079 N HIS A 68 46.817 -77.359 -1.362 1.00 2.94 N ATOM 1080 CA HIS A 68 45.995 -77.172 -2.558 1.00 4.17 C ATOM 1081 C HIS A 68 46.817 -77.531 -3.791 1.00 5.32 C ATOM 1082 O HIS A 68 47.964 -77.104 -3.930 1.00 7.70 O ATOM 1083 CB HIS A 68 45.522 -75.719 -2.654 1.00 5.57 C ATOM 1084 CG HIS A 68 44.525 -75.442 -1.563 1.00 9.95 C ATOM 1085 ND1 HIS A 68 44.908 -74.975 -0.316 1.00 13.74 N ATOM 1086 CD2 HIS A 68 43.159 -75.564 -1.515 1.00 12.79 C ATOM 1087 CE1 HIS A 68 43.793 -74.834 0.423 1.00 14.75 C ATOM 1088 NE2 HIS A 68 42.698 -75.179 -0.259 1.00 16.30 N ATOM 1089 H HIS A 68 47.606 -76.792 -1.239 1.00 0.00 H ATOM 1090 HA HIS A 68 45.134 -77.826 -2.511 1.00 0.00 H ATOM 1091 HB2 HIS A 68 46.370 -75.058 -2.541 1.00 0.00 H ATOM 1092 HB3 HIS A 68 45.064 -75.551 -3.617 1.00 0.00 H ATOM 1093 HD1 HIS A 68 45.824 -74.783 -0.025 1.00 0.00 H ATOM 1094 HD2 HIS A 68 42.536 -75.907 -2.327 1.00 0.00 H ATOM 1095 HE1 HIS A 68 43.785 -74.484 1.445 1.00 0.00 H ATOM 1096 N LEU A 69 46.225 -78.326 -4.683 1.00 5.29 N ATOM 1097 CA LEU A 69 46.897 -78.756 -5.909 1.00 3.97 C ATOM 1098 C LEU A 69 46.277 -78.043 -7.105 1.00 5.07 C ATOM 1099 O LEU A 69 45.057 -78.029 -7.272 1.00 4.34 O ATOM 1100 CB LEU A 69 46.730 -80.276 -6.105 1.00 6.08 C ATOM 1101 CG LEU A 69 47.422 -80.778 -7.384 1.00 7.37 C ATOM 1102 CD1 LEU A 69 48.939 -80.805 -7.193 1.00 6.87 C ATOM 1103 CD2 LEU A 69 46.935 -82.197 -7.692 1.00 9.96 C ATOM 1104 H LEU A 69 45.314 -78.637 -4.510 1.00 0.00 H ATOM 1105 HA LEU A 69 47.946 -78.509 -5.860 1.00 0.00 H ATOM 1106 HB2 LEU A 69 47.148 -80.786 -5.253 1.00 0.00 H ATOM 1107 HB3 LEU A 69 45.676 -80.505 -6.164 1.00 0.00 H ATOM 1108 HG LEU A 69 47.178 -80.135 -8.209 1.00 0.00 H ATOM 1109 HD11 LEU A 69 49.179 -81.277 -6.253 1.00 0.00 H ATOM 1110 HD12 LEU A 69 49.326 -79.798 -7.204 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.385 -81.366 -7.995 1.00 0.00 H ATOM 1112 HD21 LEU A 69 47.031 -82.811 -6.808 1.00 0.00 H ATOM 1113 HD22 LEU A 69 47.533 -82.617 -8.487 1.00 0.00 H ATOM 1114 HD23 LEU A 69 45.900 -82.165 -7.998 1.00 0.00 H ATOM 1115 N VAL A 70 47.138 -77.475 -7.955 1.00 4.29 N ATOM 1116 CA VAL A 70 46.730 -76.777 -9.171 1.00 6.26 C ATOM 1117 C VAL A 70 47.391 -77.487 -10.346 1.00 9.22 C ATOM 1118 O VAL A 70 48.579 -77.799 -10.316 1.00 9.36 O ATOM 1119 CB VAL A 70 47.184 -75.319 -9.071 1.00 8.69 C ATOM 1120 CG1 VAL A 70 47.388 -74.693 -10.457 1.00 9.76 C ATOM 1121 CG2 VAL A 70 46.155 -74.500 -8.303 1.00 8.54 C ATOM 1122 H VAL A 70 48.091 -77.538 -7.772 1.00 0.00 H ATOM 1123 HA VAL A 70 45.656 -76.838 -9.285 1.00 0.00 H ATOM 1124 HB VAL A 70 48.092 -75.309 -8.513 1.00 0.00 H ATOM 1125 HG11 VAL A 70 47.501 -73.623 -10.357 1.00 0.00 H ATOM 1126 HG12 VAL A 70 46.528 -74.907 -11.076 1.00 0.00 H ATOM 1127 HG13 VAL A 70 48.272 -75.107 -10.916 1.00 0.00 H ATOM 1128 HG21 VAL A 70 46.609 -73.568 -7.997 1.00 0.00 H ATOM 1129 HG22 VAL A 70 45.841 -75.051 -7.430 1.00 0.00 H ATOM 1130 HG23 VAL A 70 45.306 -74.300 -8.935 1.00 0.00 H ATOM 1131 N LEU A 71 46.596 -77.757 -11.363 1.00 12.71 N ATOM 1132 CA LEU A 71 47.074 -78.462 -12.556 1.00 16.06 C ATOM 1133 C LEU A 71 47.315 -77.496 -13.711 1.00 18.09 C ATOM 1134 O LEU A 71 46.449 -76.690 -14.051 1.00 19.26 O ATOM 1135 CB LEU A 71 46.036 -79.500 -12.988 1.00 17.10 C ATOM 1136 CG LEU A 71 45.716 -80.438 -11.819 1.00 19.37 C ATOM 1137 CD1 LEU A 71 44.676 -81.468 -12.272 1.00 17.51 C ATOM 1138 CD2 LEU A 71 46.990 -81.161 -11.353 1.00 19.57 C ATOM 1139 H LEU A 71 45.661 -77.487 -11.303 1.00 0.00 H ATOM 1140 HA LEU A 71 48.000 -78.969 -12.333 1.00 0.00 H ATOM 1141 HB2 LEU A 71 45.136 -78.996 -13.303 1.00 0.00 H ATOM 1142 HB3 LEU A 71 46.430 -80.078 -13.811 1.00 0.00 H ATOM 1143 HG LEU A 71 45.311 -79.860 -11.000 1.00 0.00 H ATOM 1144 HD11 LEU A 71 44.489 -82.168 -11.471 1.00 0.00 H ATOM 1145 HD12 LEU A 71 45.048 -81.999 -13.135 1.00 0.00 H ATOM 1146 HD13 LEU A 71 43.757 -80.961 -12.529 1.00 0.00 H ATOM 1147 HD21 LEU A 71 46.723 -82.069 -10.835 1.00 0.00 H ATOM 1148 HD22 LEU A 71 47.542 -80.521 -10.681 1.00 0.00 H ATOM 1149 HD23 LEU A 71 47.606 -81.404 -12.208 1.00 0.00 H ATOM 1150 N ARG A 72 48.495 -77.598 -14.325 1.00 21.47 N ATOM 1151 CA ARG A 72 48.845 -76.747 -15.464 1.00 25.83 C ATOM 1152 C ARG A 72 48.927 -77.601 -16.731 1.00 27.74 C ATOM 1153 O ARG A 72 49.707 -78.551 -16.793 1.00 30.65 O ATOM 1154 CB ARG A 72 50.193 -76.070 -15.212 1.00 28.49 C ATOM 1155 CG ARG A 72 50.547 -75.178 -16.404 1.00 31.79 C ATOM 1156 CD ARG A 72 51.843 -74.430 -16.108 1.00 34.05 C ATOM 1157 NE ARG A 72 52.193 -73.564 -17.228 1.00 35.08 N ATOM 1158 CZ ARG A 72 53.325 -72.870 -17.231 1.00 34.67 C ATOM 1159 NH1 ARG A 72 53.540 -71.969 -16.311 1.00 34.97 N ATOM 1160 NH2 ARG A 72 54.221 -73.086 -18.155 1.00 35.02 N ATOM 1161 H ARG A 72 49.137 -78.270 -14.017 1.00 0.00 H ATOM 1162 HA ARG A 72 48.092 -75.983 -15.594 1.00 0.00 H ATOM 1163 HB2 ARG A 72 50.132 -75.468 -14.316 1.00 0.00 H ATOM 1164 HB3 ARG A 72 50.957 -76.822 -15.089 1.00 0.00 H ATOM 1165 HG2 ARG A 72 50.677 -75.785 -17.287 1.00 0.00 H ATOM 1166 HG3 ARG A 72 49.753 -74.465 -16.569 1.00 0.00 H ATOM 1167 HD2 ARG A 72 51.713 -73.831 -15.220 1.00 0.00 H ATOM 1168 HD3 ARG A 72 52.636 -75.145 -15.943 1.00 0.00 H ATOM 1169 HE ARG A 72 51.581 -73.493 -17.991 1.00 0.00 H ATOM 1170 HH11 ARG A 72 52.852 -71.802 -15.605 1.00 0.00 H ATOM 1171 HH12 ARG A 72 54.393 -71.448 -16.312 1.00 0.00 H ATOM 1172 HH21 ARG A 72 54.055 -73.776 -18.860 1.00 0.00 H ATOM 1173 HH22 ARG A 72 55.073 -72.563 -18.157 1.00 0.00 H ATOM 1174 N LEU A 73 48.118 -77.265 -17.739 0.45 28.93 N ATOM 1175 CA LEU A 73 48.111 -78.022 -18.997 0.45 30.76 C ATOM 1176 C LEU A 73 48.834 -77.249 -20.098 0.45 32.18 C ATOM 1177 O LEU A 73 48.427 -76.146 -20.461 0.45 32.31 O ATOM 1178 CB LEU A 73 46.666 -78.274 -19.441 0.45 30.53 C ATOM 1179 CG LEU A 73 45.881 -78.974 -18.325 0.45 30.16 C ATOM 1180 CD1 LEU A 73 44.443 -79.211 -18.799 0.45 29.57 C ATOM 1181 CD2 LEU A 73 46.537 -80.321 -17.982 0.45 29.11 C ATOM 1182 H LEU A 73 47.513 -76.502 -17.635 1.00 0.00 H ATOM 1183 HA LEU A 73 48.605 -78.973 -18.857 1.00 0.00 H ATOM 1184 HB2 LEU A 73 46.195 -77.330 -19.671 1.00 0.00 H ATOM 1185 HB3 LEU A 73 46.666 -78.897 -20.322 1.00 0.00 H ATOM 1186 HG LEU A 73 45.868 -78.343 -17.448 1.00 0.00 H ATOM 1187 HD11 LEU A 73 43.886 -79.714 -18.022 1.00 0.00 H ATOM 1188 HD12 LEU A 73 44.453 -79.823 -19.689 1.00 0.00 H ATOM 1189 HD13 LEU A 73 43.975 -78.262 -19.020 1.00 0.00 H ATOM 1190 HD21 LEU A 73 47.363 -80.156 -17.307 1.00 0.00 H ATOM 1191 HD22 LEU A 73 46.898 -80.792 -18.885 1.00 0.00 H ATOM 1192 HD23 LEU A 73 45.813 -80.968 -17.506 1.00 0.00 H ATOM 1193 N ARG A 74 49.897 -77.839 -20.639 0.45 33.82 N ATOM 1194 CA ARG A 74 50.647 -77.191 -21.710 0.45 35.33 C ATOM 1195 C ARG A 74 49.751 -76.949 -22.916 0.45 36.22 C ATOM 1196 O ARG A 74 49.808 -75.896 -23.551 0.45 36.70 O ATOM 1197 CB ARG A 74 51.842 -78.054 -22.120 0.45 36.91 C ATOM 1198 CG ARG A 74 52.610 -77.354 -23.243 0.45 38.62 C ATOM 1199 CD ARG A 74 53.935 -78.077 -23.488 0.45 39.75 C ATOM 1200 NE ARG A 74 53.690 -79.444 -23.933 0.45 41.13 N ATOM 1201 CZ ARG A 74 54.635 -80.374 -23.839 0.45 41.91 C ATOM 1202 NH1 ARG A 74 55.674 -80.331 -24.628 0.45 42.75 N ATOM 1203 NH2 ARG A 74 54.526 -81.328 -22.956 0.45 41.93 N ATOM 1204 H ARG A 74 50.173 -78.725 -20.322 1.00 0.00 H ATOM 1205 HA ARG A 74 51.008 -76.245 -21.355 1.00 0.00 H ATOM 1206 HB2 ARG A 74 52.493 -78.193 -21.269 1.00 0.00 H ATOM 1207 HB3 ARG A 74 51.492 -79.014 -22.469 1.00 0.00 H ATOM 1208 HG2 ARG A 74 52.018 -77.369 -24.147 1.00 0.00 H ATOM 1209 HG3 ARG A 74 52.808 -76.331 -22.959 1.00 0.00 H ATOM 1210 HD2 ARG A 74 54.493 -77.552 -24.248 1.00 0.00 H ATOM 1211 HD3 ARG A 74 54.507 -78.093 -22.572 1.00 0.00 H ATOM 1212 HE ARG A 74 52.816 -79.681 -24.307 1.00 0.00 H ATOM 1213 HH11 ARG A 74 55.759 -79.598 -25.303 1.00 0.00 H ATOM 1214 HH12 ARG A 74 56.385 -81.030 -24.556 1.00 0.00 H ATOM 1215 HH21 ARG A 74 53.730 -81.361 -22.351 1.00 0.00 H ATOM 1216 HH22 ARG A 74 55.238 -82.026 -22.883 1.00 0.00 H ATOM 1217 N GLY A 75 48.922 -77.935 -23.217 0.25 36.31 N ATOM 1218 CA GLY A 75 48.000 -77.840 -24.342 0.25 36.07 C ATOM 1219 C GLY A 75 46.999 -76.713 -24.124 0.25 36.16 C ATOM 1220 O GLY A 75 46.655 -75.983 -25.053 0.25 36.26 O ATOM 1221 H GLY A 75 48.928 -78.742 -22.664 1.00 0.00 H ATOM 1222 HA2 GLY A 75 48.560 -77.652 -25.248 1.00 0.00 H ATOM 1223 HA3 GLY A 75 47.464 -78.772 -24.442 1.00 0.00 H ATOM 1224 N GLY A 76 46.532 -76.583 -22.885 0.25 36.05 N ATOM 1225 CA GLY A 76 45.565 -75.546 -22.541 0.25 36.19 C ATOM 1226 C GLY A 76 44.145 -76.001 -22.860 0.25 36.20 C ATOM 1227 O GLY A 76 43.370 -75.178 -23.320 1.00 0.00 O ATOM 1228 OXT GLY A 76 43.854 -77.164 -22.639 1.00 0.00 O ATOM 1229 H GLY A 76 46.844 -77.198 -22.188 1.00 0.00 H ATOM 1230 HA2 GLY A 76 45.640 -75.328 -21.486 1.00 0.00 H ATOM 1231 HA3 GLY A 76 45.784 -74.652 -23.105 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MASTER 123 0 0 3 5 0 0 612310 10 0 6 END python-csb-1.2.3+dfsg.orig/csb/test/data/standard.tsv0000666000000000000000000000007312266476574021203 0ustar rootroot11 11.1 Row eleven 12 12.2 Row twelve 13 13.3 Row thirteen python-csb-1.2.3+dfsg.orig/csb/test/data/pdbout.txt0000666000000000000000000051247712266476574020723 0ustar rootroot************************************************************************ ********** REPORT OF PROTEIN ANALYSIS by the WHAT IF program ********** ************************************************************************ Date : 2011-01-31 This report was created by WHAT IF version WHATCHECK 8.0 WHAT_CHECK is the name of the validation option in WHAT IF. It doesn't matter whether you use the WHAT_CHECK program or the WHAT_CHECK program for validation. Both produce exactly the same WHAT_CHECK-report. This document is a WHAT_CHECK-report that holds the findings of the WHAT IF program during the analysis of a PDB-file. Each reported fact has an assigned severity, one of: error : severe errors encountered during the analyses. Items marked as errors are considered severe problems requiring immediate attention. warning: Either less severe problems or uncommon structural features. These still need special attention. note : Statistical values, plots, or other verbose results of tests and analyses that have been performed. If alternate conformations are present, only the first is evaluated. Hydrogen atoms are only included if explicitly requested, and even then they are not used in all checks. The software functions less well for non-canonical amino acids and exotic ligands than for the 20 canonical residues and canonical nucleic acids. Some remarks regarding the output: Residues/atoms in tables are normally given in a few parts: A number. This is the internal sequence number of the residue used by WHAT IF. The first residues in the file get number 1, 2, etc. The residue type. Normally this is a three letter amino acid type. The sequence number, between brackets. This is the residue number as it was given in the input file. It can be followed by the insertion code. The chain identifier. A single character. If no chain identifier was given in the input file, this will be a minus sign or a blank. A model number. If no model number exists, like in most X-ray files, this will be a blank or occasionally a minus sign. In case an atom is part of the output, the atom will be listed using the PDB nomenclature for type and identifier. To indicate the normality of a score, the score may be expressed as a Z-value or Z-score. This is just the number of standard deviations that the score deviates from the expected value. A property of Z-values is that the root-mean-square of a group of Z-values (the RMS Z-value) is expected to be 1.0. Z-values above 4.0 and below $-4.0$ are very uncommon. If a Z-score is used in WHAT IF, the accompanying text will explain how the expected value and standard deviation were obtained. The names of nucleic acids are DGUA, DTHY, OCYT, OADE, etc. The first character is a D or O for DNA or RNA respectively. This is done to circumvent ambiguities in the many old PDB files in which DNA and RNA were both called A, C, G, and T. Command line args 2JZC.pdb ======================================================================== ==== Compound code 2JZC.pdb ==== ======================================================================== # 1 # Note: Cell is 1 Angstrom cube The unit cell in the CRYST1 card of the PDB file is given as a cube with vertices of 1 Angstrom. This is the convention for structures obtained using a method other than crystallography. The scale matrix found in the PDB file is the unit matrix DBG> Lines in first NMR model .... : 2215 DBG> Atoms in first NMR model .... : 1584 1 - 10 GLY ILE ILE GLU GLU LYS ALA LEU PHE VAL 11 - 20 THR CYS GLY ALA THR VAL PRO PHE PRO LYS 21 - 30 LEU VAL SER CYS VAL LEU SER ASP GLU PHE 31 - 40 CYS GLN GLU LEU ILE GLN TYR GLY PHE VAL 41 - 50 ARG LEU ILE ILE GLN PHE GLY ARG ASN TYR 51 - 60 SER SER GLU PHE GLU HIS LEU VAL GLN GLU 61 - 70 ARG GLY GLY GLN ARG GLU SER GLN LYS ILE 71 - 80 PRO ILE ASP GLN PHE GLY CYS GLY ASP THR 81 - 90 ALA ARG GLN TYR VAL LEU MET ASN GLY LYS 91 - 100 LEU LYS VAL ILE GLY PHE ASP PHE SER THR 101 - 110 LYS MET GLN SER ILE ILE ARG ASP TYR SER 111 - 120 ASP LEU VAL ILE SER HIS ALA GLY THR GLY 121 - 130 SER ILE LEU ASP SER LEU ARG LEU ASN LYS 131 - 140 PRO LEU ILE VAL CYS VAL ASN ASP SER LEU 141 - 150 MET ASP ASN HIS GLN GLN GLN ILE ALA ASP 151 - 160 LYS PHE VAL GLU LEU GLY TYR VAL TRP SER 161 - 170 CYS ALA PRO THR GLU THR GLY LEU ILE ALA 171 - 180 GLY LEU ARG ALA SER GLN THR GLU LYS LEU 181 - 190 LYS PRO PHE PRO VAL SER HIS ASN PRO SER 191 - 200 PHE GLU ARG LEU LEU VAL GLU THR ILE TYR 201 - 210 SER GLY ILE ILE GLU GLU LYS ALA LEU PHE 211 - 220 VAL THR CYS GLY ALA THR VAL PRO PHE PRO 221 - 230 LYS LEU VAL SER CYS VAL LEU SER ASP GLU 231 - 240 PHE CYS GLN GLU LEU ILE GLN TYR GLY PHE 241 - 250 VAL ARG LEU ILE ILE GLN PHE GLY ARG ASN 251 - 260 TYR SER SER GLU PHE GLU HIS LEU VAL GLN 261 - 270 GLU ARG GLY GLY GLN ARG GLU SER GLN LYS 271 - 280 ILE PRO ILE ASP GLN PHE GLY CYS GLY ASP 281 - 290 THR ALA ARG GLN TYR VAL LEU MET ASN GLY 291 - 300 LYS LEU LYS VAL ILE GLY PHE ASP PHE SER 301 - 310 THR LYS MET GLN SER ILE ILE ARG ASP TYR 311 - 320 SER ASP LEU VAL ILE SER HIS ALA GLY THR 321 - 330 GLY SER ILE LEU ASP SER LEU ARG LEU ASN 331 - 340 LYS PRO LEU ILE VAL CYS VAL ASN ASP SER 341 - 350 LEU MET ASP ASN HIS GLN GLN GLN ILE ALA 351 - 360 ASP LYS PHE VAL GLU LEU GLY TYR VAL TRP 361 - 370 SER CYS ALA PRO THR GLU THR GLY LEU ILE 371 - 380 ALA GLY LEU ARG ALA SER GLN THR GLU LYS 381 - 390 LEU LYS PRO PHE PRO VAL SER HIS ASN PRO 391 - 400 SER PHE GLU ARG LEU LEU VAL GLU THR ILE 401 - 410 TYR SER GLY ILE ILE GLU GLU LYS ALA LEU 411 - 420 PHE VAL THR CYS GLY ALA THR VAL PRO PHE 421 - 430 PRO LYS LEU VAL SER CYS VAL LEU SER ASP 431 - 440 GLU PHE CYS GLN GLU LEU ILE GLN TYR GLY 441 - 450 PHE VAL ARG LEU ILE ILE GLN PHE GLY ARG 451 - 460 ASN TYR SER SER GLU PHE GLU HIS LEU VAL 461 - 470 GLN GLU ARG GLY GLY GLN ARG GLU SER GLN 471 - 480 LYS ILE PRO ILE ASP GLN PHE GLY CYS GLY 481 - 490 ASP THR ALA ARG GLN TYR VAL LEU MET ASN 491 - 500 GLY LYS LEU LYS VAL ILE GLY PHE ASP PHE 501 - 510 SER THR LYS MET GLN SER ILE ILE ARG ASP 511 - 520 TYR SER ASP LEU VAL ILE SER HIS ALA GLY 521 - 530 THR GLY SER ILE LEU ASP SER LEU ARG LEU 531 - 540 ASN LYS PRO LEU ILE VAL CYS VAL ASN ASP 541 - 550 SER LEU MET ASP ASN HIS GLN GLN GLN ILE 551 - 560 ALA ASP LYS PHE VAL GLU LEU GLY TYR VAL 561 - 570 TRP SER CYS ALA PRO THR GLU THR GLY LEU 571 - 580 ILE ALA GLY LEU ARG ALA SER GLN THR GLU 581 - 590 LYS LEU LYS PRO PHE PRO VAL SER HIS ASN 591 - 600 PRO SER PHE GLU ARG LEU LEU VAL GLU THR 601 - 610 ILE TYR SER GLY ILE ILE GLU GLU LYS ALA 611 - 620 LEU PHE VAL THR CYS GLY ALA THR VAL PRO 621 - 630 PHE PRO LYS LEU VAL SER CYS VAL LEU SER 631 - 640 ASP GLU PHE CYS GLN GLU LEU ILE GLN TYR 641 - 650 GLY PHE VAL ARG LEU ILE ILE GLN PHE GLY 651 - 660 ARG ASN TYR SER SER GLU PHE GLU HIS LEU 661 - 670 VAL GLN GLU ARG GLY GLY GLN ARG GLU SER 671 - 680 GLN LYS ILE PRO ILE ASP GLN PHE GLY CYS 681 - 690 GLY ASP THR ALA ARG GLN TYR VAL LEU MET 691 - 700 ASN GLY LYS LEU LYS VAL ILE GLY PHE ASP 701 - 710 PHE SER THR LYS MET GLN SER ILE ILE ARG 711 - 720 ASP TYR SER ASP LEU VAL ILE SER HIS ALA 721 - 730 GLY THR GLY SER ILE LEU ASP SER LEU ARG 731 - 740 LEU ASN LYS PRO LEU ILE VAL CYS VAL ASN 741 - 750 ASP SER LEU MET ASP ASN HIS GLN GLN GLN 751 - 760 ILE ALA ASP LYS PHE VAL GLU LEU GLY TYR 761 - 770 VAL TRP SER CYS ALA PRO THR GLU THR GLY 771 - 780 LEU ILE ALA GLY LEU ARG ALA SER GLN THR 781 - 790 GLU LYS LEU LYS PRO PHE PRO VAL SER HIS 791 - 800 ASN PRO SER PHE GLU ARG LEU LEU VAL GLU 801 - 810 THR ILE TYR SER GLY ILE ILE GLU GLU LYS 811 - 820 ALA LEU PHE VAL THR CYS GLY ALA THR VAL 821 - 830 PRO PHE PRO LYS LEU VAL SER CYS VAL LEU 831 - 840 SER ASP GLU PHE CYS GLN GLU LEU ILE GLN 841 - 850 TYR GLY PHE VAL ARG LEU ILE ILE GLN PHE 851 - 860 GLY ARG ASN TYR SER SER GLU PHE GLU HIS 861 - 870 LEU VAL GLN GLU ARG GLY GLY GLN ARG GLU 871 - 880 SER GLN LYS ILE PRO ILE ASP GLN PHE GLY 881 - 890 CYS GLY ASP THR ALA ARG GLN TYR VAL LEU 891 - 900 MET ASN GLY LYS LEU LYS VAL ILE GLY PHE 901 - 910 ASP PHE SER THR LYS MET GLN SER ILE ILE 911 - 920 ARG ASP TYR SER ASP LEU VAL ILE SER HIS 921 - 930 ALA GLY THR GLY SER ILE LEU ASP SER LEU 931 - 940 ARG LEU ASN LYS PRO LEU ILE VAL CYS VAL 941 - 950 ASN ASP SER LEU MET ASP ASN HIS GLN GLN 951 - 960 GLN ILE ALA ASP LYS PHE VAL GLU LEU GLY 961 - 970 TYR VAL TRP SER CYS ALA PRO THR GLU THR 971 - 980 GLY LEU ILE ALA GLY LEU ARG ALA SER GLN 981 - 990 THR GLU LYS LEU LYS PRO PHE PRO VAL SER 991 - 1000 HIS ASN PRO SER PHE GLU ARG LEU LEU VAL 1001 - 1010 GLU THR ILE TYR SER GLY ILE ILE GLU GLU 1011 - 1020 LYS ALA LEU PHE VAL THR CYS GLY ALA THR 1021 - 1030 VAL PRO PHE PRO LYS LEU VAL SER CYS VAL 1031 - 1040 LEU SER ASP GLU PHE CYS GLN GLU LEU ILE 1041 - 1050 GLN TYR GLY PHE VAL ARG LEU ILE ILE GLN 1051 - 1060 PHE GLY ARG ASN TYR SER SER GLU PHE GLU 1061 - 1070 HIS LEU VAL GLN GLU ARG GLY GLY GLN ARG 1071 - 1080 GLU SER GLN LYS ILE PRO ILE ASP GLN PHE 1081 - 1090 GLY CYS GLY ASP THR ALA ARG GLN TYR VAL 1091 - 1100 LEU MET ASN GLY LYS LEU LYS VAL ILE GLY 1101 - 1110 PHE ASP PHE SER THR LYS MET GLN SER ILE 1111 - 1120 ILE ARG ASP TYR SER ASP LEU VAL ILE SER 1121 - 1130 HIS ALA GLY THR GLY SER ILE LEU ASP SER 1131 - 1140 LEU ARG LEU ASN LYS PRO LEU ILE VAL CYS 1141 - 1150 VAL ASN ASP SER LEU MET ASP ASN HIS GLN 1151 - 1160 GLN GLN ILE ALA ASP LYS PHE VAL GLU LEU 1161 - 1170 GLY TYR VAL TRP SER CYS ALA PRO THR GLU 1171 - 1180 THR GLY LEU ILE ALA GLY LEU ARG ALA SER 1181 - 1190 GLN THR GLU LYS LEU LYS PRO PHE PRO VAL 1191 - 1200 SER HIS ASN PRO SER PHE GLU ARG LEU LEU 1201 - 1210 VAL GLU THR ILE TYR SER GLY ILE ILE GLU 1211 - 1220 GLU LYS ALA LEU PHE VAL THR CYS GLY ALA 1221 - 1230 THR VAL PRO PHE PRO LYS LEU VAL SER CYS 1231 - 1240 VAL LEU SER ASP GLU PHE CYS GLN GLU LEU 1241 - 1250 ILE GLN TYR GLY PHE VAL ARG LEU ILE ILE 1251 - 1260 GLN PHE GLY ARG ASN TYR SER SER GLU PHE 1261 - 1270 GLU HIS LEU VAL GLN GLU ARG GLY GLY GLN 1271 - 1280 ARG GLU SER GLN LYS ILE PRO ILE ASP GLN 1281 - 1290 PHE GLY CYS GLY ASP THR ALA ARG GLN TYR 1291 - 1300 VAL LEU MET ASN GLY LYS LEU LYS VAL ILE 1301 - 1310 GLY PHE ASP PHE SER THR LYS MET GLN SER 1311 - 1320 ILE ILE ARG ASP TYR SER ASP LEU VAL ILE 1321 - 1330 SER HIS ALA GLY THR GLY SER ILE LEU ASP 1331 - 1340 SER LEU ARG LEU ASN LYS PRO LEU ILE VAL 1341 - 1350 CYS VAL ASN ASP SER LEU MET ASP ASN HIS 1351 - 1360 GLN GLN GLN ILE ALA ASP LYS PHE VAL GLU 1361 - 1370 LEU GLY TYR VAL TRP SER CYS ALA PRO THR 1371 - 1380 GLU THR GLY LEU ILE ALA GLY LEU ARG ALA 1381 - 1390 SER GLN THR GLU LYS LEU LYS PRO PHE PRO 1391 - 1400 VAL SER HIS ASN PRO SER PHE GLU ARG LEU 1401 - 1410 LEU VAL GLU THR ILE TYR SER GLY ILE ILE 1411 - 1420 GLU GLU LYS ALA LEU PHE VAL THR CYS GLY 1421 - 1430 ALA THR VAL PRO PHE PRO LYS LEU VAL SER 1431 - 1440 CYS VAL LEU SER ASP GLU PHE CYS GLN GLU 1441 - 1450 LEU ILE GLN TYR GLY PHE VAL ARG LEU ILE 1451 - 1460 ILE GLN PHE GLY ARG ASN TYR SER SER GLU 1461 - 1470 PHE GLU HIS LEU VAL GLN GLU ARG GLY GLY 1471 - 1480 GLN ARG GLU SER GLN LYS ILE PRO ILE ASP 1481 - 1490 GLN PHE GLY CYS GLY ASP THR ALA ARG GLN 1491 - 1500 TYR VAL LEU MET ASN GLY LYS LEU LYS VAL 1501 - 1510 ILE GLY PHE ASP PHE SER THR LYS MET GLN 1511 - 1520 SER ILE ILE ARG ASP TYR SER ASP LEU VAL 1521 - 1530 ILE SER HIS ALA GLY THR GLY SER ILE LEU 1531 - 1540 ASP SER LEU ARG LEU ASN LYS PRO LEU ILE 1541 - 1550 VAL CYS VAL ASN ASP SER LEU MET ASP ASN 1551 - 1560 HIS GLN GLN GLN ILE ALA ASP LYS PHE VAL 1561 - 1570 GLU LEU GLY TYR VAL TRP SER CYS ALA PRO 1571 - 1580 THR GLU THR GLY LEU ILE ALA GLY LEU ARG 1581 - 1590 ALA SER GLN THR GLU LYS LEU LYS PRO PHE 1591 - 1600 PRO VAL SER HIS ASN PRO SER PHE GLU ARG 1601 - 1610 LEU LEU VAL GLU THR ILE TYR SER GLY ILE 1611 - 1620 ILE GLU GLU LYS ALA LEU PHE VAL THR CYS 1621 - 1630 GLY ALA THR VAL PRO PHE PRO LYS LEU VAL 1631 - 1640 SER CYS VAL LEU SER ASP GLU PHE CYS GLN 1641 - 1650 GLU LEU ILE GLN TYR GLY PHE VAL ARG LEU 1651 - 1660 ILE ILE GLN PHE GLY ARG ASN TYR SER SER 1661 - 1670 GLU PHE GLU HIS LEU VAL GLN GLU ARG GLY 1671 - 1680 GLY GLN ARG GLU SER GLN LYS ILE PRO ILE 1681 - 1690 ASP GLN PHE GLY CYS GLY ASP THR ALA ARG 1691 - 1700 GLN TYR VAL LEU MET ASN GLY LYS LEU LYS 1701 - 1710 VAL ILE GLY PHE ASP PHE SER THR LYS MET 1711 - 1720 GLN SER ILE ILE ARG ASP TYR SER ASP LEU 1721 - 1730 VAL ILE SER HIS ALA GLY THR GLY SER ILE 1731 - 1740 LEU ASP SER LEU ARG LEU ASN LYS PRO LEU 1741 - 1750 ILE VAL CYS VAL ASN ASP SER LEU MET ASP 1751 - 1760 ASN HIS GLN GLN GLN ILE ALA ASP LYS PHE 1761 - 1770 VAL GLU LEU GLY TYR VAL TRP SER CYS ALA 1771 - 1780 PRO THR GLU THR GLY LEU ILE ALA GLY LEU 1781 - 1790 ARG ALA SER GLN THR GLU LYS LEU LYS PRO 1791 - 1800 PHE PRO VAL SER HIS ASN PRO SER PHE GLU 1801 - 1810 ARG LEU LEU VAL GLU THR ILE TYR SER GLY 1811 - 1820 ILE ILE GLU GLU LYS ALA LEU PHE VAL THR 1821 - 1830 CYS GLY ALA THR VAL PRO PHE PRO LYS LEU 1831 - 1840 VAL SER CYS VAL LEU SER ASP GLU PHE CYS 1841 - 1850 GLN GLU LEU ILE GLN TYR GLY PHE VAL ARG 1851 - 1860 LEU ILE ILE GLN PHE GLY ARG ASN TYR SER 1861 - 1870 SER GLU PHE GLU HIS LEU VAL GLN GLU ARG 1871 - 1880 GLY GLY GLN ARG GLU SER GLN LYS ILE PRO 1881 - 1890 ILE ASP GLN PHE GLY CYS GLY ASP THR ALA 1891 - 1900 ARG GLN TYR VAL LEU MET ASN GLY LYS LEU 1901 - 1910 LYS VAL ILE GLY PHE ASP PHE SER THR LYS 1911 - 1920 MET GLN SER ILE ILE ARG ASP TYR SER ASP 1921 - 1930 LEU VAL ILE SER HIS ALA GLY THR GLY SER 1931 - 1940 ILE LEU ASP SER LEU ARG LEU ASN LYS PRO 1941 - 1950 LEU ILE VAL CYS VAL ASN ASP SER LEU MET 1951 - 1960 ASP ASN HIS GLN GLN GLN ILE ALA ASP LYS 1961 - 1970 PHE VAL GLU LEU GLY TYR VAL TRP SER CYS 1971 - 1980 ALA PRO THR GLU THR GLY LEU ILE ALA GLY 1981 - 1990 LEU ARG ALA SER GLN THR GLU LYS LEU LYS 1991 - 2000 PRO PHE PRO VAL SER HIS ASN PRO SER PHE 2001 - 2010 GLU ARG LEU LEU VAL GLU THR ILE TYR SER Content of the SOUP. See the writeup for an explanation. Protein .................... : 10 Drug, ligand or co-factor .. : 0 DNA or RNA ................. : 0 Single atom entity ......... : 10 (Groups of) water .......... : 0 Drug with known topology ... : 0 Sugar or sugar-like ........ : 0 Residues with alternate atom : 0 Molecule Range Type Set name 1 1 ( 24) 201 ( 224)A Protein Mod 1 2JZC.pdb 1 2 202 ( 24) 402 ( 224)A Protein Mod 2 2JZC.pdb 1 3 403 ( 24) 603 ( 224)A Protein Mod 3 2JZC.pdb 1 4 604 ( 24) 804 ( 224)A Protein Mod 4 2JZC.pdb 1 5 805 ( 24) 1005 ( 224)A Protein Mod 5 2JZC.pdb 1 6 1006 ( 24) 1206 ( 224)A Protein Mod 6 2JZC.pdb 1 7 1207 ( 24) 1407 ( 224)A Protein Mod 7 2JZC.pdb 1 8 1408 ( 24) 1608 ( 224)A Protein Mod 8 2JZC.pdb 1 9 1609 ( 24) 1809 ( 224)A Protein Mod 9 2JZC.pdb 1 10 1810 ( 24) 2010 ( 224)A Protein Mod 10 2JZC.pdb 1 11 2011 ( 224) 2011 ( 224)A S O2 <- 201 1 2JZC.pdb 4 12 2012 ( 224) 2012 ( 224)A S O2 <- 402 2 2JZC.pdb 4 13 2013 ( 224) 2013 ( 224)A S O2 <- 603 3 2JZC.pdb 4 14 2014 ( 224) 2014 ( 224)A S O2 <- 804 4 2JZC.pdb 4 15 2015 ( 224) 2015 ( 224)A S O2 <- 1005 5 2JZC.pdb 4 16 2016 ( 224) 2016 ( 224)A S O2 <- 1206 6 2JZC.pdb 4 17 2017 ( 224) 2017 ( 224)A S O2 <- 1407 7 2JZC.pdb 4 18 2018 ( 224) 2018 ( 224)A S O2 <- 1608 8 2JZC.pdb 4 19 2019 ( 224) 2019 ( 224)A S O2 <- 1809 9 2JZC.pdb 4 20 2020 ( 224) 2020 ( 224)A S O2 <- 2010 10 2JZC.pdb 4 Note: Since neither a valid SCALE matrix, nor a valid CRYST1 card were found, SYMMETRY will be unavailable for this molecule. # 2 # Note: Ligand topologies OK The topology could be determined for all ligands (or there are no ligands for which a topology is needed, in which case there is absolutely no problem, of course). That is good because it means that all ligands can be included in the hydrogen bond optimization and related options. # 3 # Note: No strange inter-chain connections detected No covalent bonds have been detected between molecules with non-identical chain identifiers. # 4 # Note: No duplicate atom names in ligands All atom names in ligands seem adequately unique. # 5 # Note: No alternate atoms detected in NMR file This PDB file does not contain alternate atoms. That is good, because it should not contain alternate atoms. # 6 # Note: No mixed usage of alternate atom problems detected Either this structure does not contain alternate atoms, or they have not been mixed up, or the errors have remained unnoticed. # 7 # Note: In all cases the primary alternate atom was used WHAT IF saw no need to make any alternate atom corrections (which means they are all correct, or there aren't any). # 8 # Note: No residues detected inside ligands Either this structure does not contain ligands with amino acid groups inside it, or their naming is proper (enough). # 9 # Note: No attached groups interfere with hydrogen bond calculations It seems there are no sugars, lipids, etc., bound (very close) to atoms that otherwise could form hydrogen bonds. # 10 # Note: No probable side chain atoms with zero occupancy detected. Either there are no atoms with zero occupancy, or they are not present in the file, or their positions are sufficiently improbable to warrant a zero occupancy. # 11 # Note: No probable backbone atoms with zero occupancy detected. Either there are no backbone atoms with zero occupancy, or they are not present in the file, or their positions are sufficiently improbable to warrant a zero occupancy. # 12 # Note: All residues have a complete backbone. No residues have missing backbone atoms. # 13 # Note: No C-alpha only residues There are no residues that consist of only an alpha carbon atom. # 14 # Note: Non-canonicals WHAT IF has not detected any non-canonical residue that it doesn't understand, or there are no non-canonical residues in the PDB file. # 15 # Note: Content of the PDB file as interpreted by WHAT IF Content of the PDB file as interpreted by WHAT IF. WHAT IF has read your PDB file, and stored it internally in what is called 'the soup'. The content of this soup is listed here. An extensive explanation of all frequently used WHAT IF output formats can be found at http://swift.cmbi.ru.nl/. Look under output formats. A course on reading this 'Molecules' table is part of the WHAT\_CHECK web pages [REF]. 1 1 ( 24) 201 ( 224) A Protein Mod 1 2JZC.pdb 2 202 ( 24) 402 ( 224) A Protein Mod 2 2JZC.pdb 3 403 ( 24) 603 ( 224) A Protein Mod 3 2JZC.pdb 4 604 ( 24) 804 ( 224) A Protein Mod 4 2JZC.pdb 5 805 ( 24) 1005 ( 224) A Protein Mod 5 2JZC.pdb 6 1006 ( 24) 1206 ( 224) A Protein Mod 6 2JZC.pdb 7 1207 ( 24) 1407 ( 224) A Protein Mod 7 2JZC.pdb 8 1408 ( 24) 1608 ( 224) A Protein Mod 8 2JZC.pdb 9 1609 ( 24) 1809 ( 224) A Protein Mod 9 2JZC.pdb 10 1810 ( 24) 2010 ( 224) A Protein Mod 10 2JZC.pdb 11 2011 ( 224) 2011 ( 224) A S O2 <- 201 1 2JZC.pdb 12 2012 ( 224) 2012 ( 224) A S O2 <- 402 2 2JZC.pdb 13 2013 ( 224) 2013 ( 224) A S O2 <- 603 3 2JZC.pdb 14 2014 ( 224) 2014 ( 224) A S O2 <- 804 4 2JZC.pdb 15 2015 ( 224) 2015 ( 224) A S O2 <- 1005 5 2JZC.pdb 16 2016 ( 224) 2016 ( 224) A S O2 <- 1206 6 2JZC.pdb 17 2017 ( 224) 2017 ( 224) A S O2 <- 1407 7 2JZC.pdb 18 2018 ( 224) 2018 ( 224) A S O2 <- 1608 8 2JZC.pdb 19 2019 ( 224) 2019 ( 224) A S O2 <- 1809 9 2JZC.pdb 20 2020 ( 224) 2020 ( 224) A S O2 <- 2010 10 2JZC.pdb # 16 # Note: Some notes regarding the PDB file contents The numbers and remarks listed below have no explicit validation purpose, they are merely meant for the crystallographer or NMR spectroscopists to perhaps pinpoint something unexpected. See the WHAT\_CHECK course [REF] for an explanation of terms like 'poor', 'missing', etcetera (in case those words pop up in the lines underneath this message). Number of amino acids 2010 # 17 # Note: Ramachandran plot In this Ramachandran plot x-signs represent glycines, squares represent prolines, and plus-signs represent the other residues. If too many plus-signs fall outside the contoured areas then the molecule is poorly refined (or worse). Proline can only occur in the narrow region around phi=60 that also falls within the other contour islands. In a colour picture, the residues that are part of a helix are shown in blue, strand residues in red. "Allowed" regions for helical residues are drawn in blue, for strand residues in red, and for all other residues in green. A full explanation of the Ramachandran plot together with a series of examples can be found at the WHAT\_CHECK website [REF]. In the TeX file, a plot has been inserted here Chain identifier: A; Model number 1 # 18 # Note: Ramachandran plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 2 # 19 # Note: Ramachandran plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 3 # 20 # Note: Ramachandran plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 4 # 21 # Note: Ramachandran plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 5 # 22 # Note: Ramachandran plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 6 # 23 # Note: Ramachandran plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 7 # 24 # Note: Ramachandran plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 8 # 25 # Note: Ramachandran plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 9 # 26 # Note: Ramachandran plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 10 # 27 # Note: Secondary structure This is the secondary structure according to DSSP. Only helix (H), overwound or 3/10-helix (3), strand (S), turn (T) and coil (blank) are shown [REF]. All DSSP related information can be found at http://swift.cmbi.ru.nl/gv/dssp/. This is not really a structure validation option, but a very scattered secondary structure (i.e. many strands of only a few residues length, many Ts inside helices, etc) tends to indicate a poor structure. A full explanation of the DSSP secondary structure determination program together with a series of examples can be found at the WHAT\_CHECK website [REF]. Secondary structure assignment 10 20 30 40 50 60 | | | | | | 1 - 60 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) T SSSS T T HHHHHHHTTHHHHHHHHTTT SSS TTT THHHH 70 80 90 100 110 120 | | | | | | 61 - 120 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)HT SS T TT TT TT T SSSSTTTTTTSSSS TTTTHHHHHHHH T SSSTT HH 130 140 150 160 170 180 | | | | | | 121 - 180 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)HHHHHHHTT SS TT HHHHHHHHHHHHT SS T TTTHHHHHHHHTT 190 200 | | 181 - 201 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) T TTT THHHHHHHH 210 220 230 240 250 260 | | | | | | 202 - 261 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) T SSSS TT T HHHHHHHHTHHHHHHHHHTT SSS T333 THHHH 270 280 290 300 310 320 | | | | | | 262 - 321 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)TT SS TT T TTTT SSSS TTTT SSS TTTTHHHH333T TSSSSTT HH 330 340 350 360 370 380 | | | | | | 322 - 381 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)HHHHHHHTT SSS TTTHHHHHHHHHHHHTT T SS TTHHHHHHHHHHHHH 390 400 | | 382 - 402 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) T T HHHHHHHHHT 410 420 430 440 450 460 | | | | | | 403 - 462 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) T SSSS T T THHHHHHTTHHHHHHHHHHT SSSS TTT TTTHHHHHH 470 480 490 500 510 520 | | | | | | 463 - 522 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)HT TT TTTTT TTT SSSTTTTSSSS TT HHHHHHHH TSSS TT HH 530 540 550 560 570 580 | | | | | | 523 - 582 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)HHHHHHHTT SS TTTTTTTHHHHHHHHHHHTT TTHHHHHHHHHHHTT 590 600 | | 583 - 603 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) T TT HHHHHHHHHT 610 620 630 640 650 660 | | | | | | 604 - 663 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) TT SSSS TTT T HHHHHHHTTHHHHHHHHTTT SSS TTT T THHHH 670 680 690 700 710 720 | | | | | | 664 - 723 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)HT SSTTT TT TTTT SSSSTTTTSSSS TTTHHHHHHHH TSSSSTT TH 730 740 750 760 770 780 | | | | | | 724 - 783 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)HHHHHHHTT SS T TT THHHHHHHHHHHHT SS T HHHHHHHHHHHTT 790 800 | | 784 - 804 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) TT THHHHHHHHH 810 820 830 840 850 860 | | | | | | 805 - 864 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) TTT SSSSS T HHHH3333THHHHHHHHHH TSSSSS TT THHHH 870 880 890 900 910 920 | | | | | | 865 - 924 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)TT SS TTT T T TTTTT SS TTTTT TTT HHHHHHHH T SS TT TT 930 940 950 960 970 980 | | | | | | 925 - 984 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)HHHHHHHTT SSSS TTT HHHHHHHHHHHHHT TSSS TTHHHHHHHHHHHHH 990 1000 | | 985 - 1005 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) T TTTTHHHHHHHHT 1010 1020 1030 1040 1050 1060 | | | | | | 1006 - 1065 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) T SSSS TT HHHH3333THHHHHHHHHHT SSS TT TTHHHH 1070 1080 1090 1100 1110 1120 | | | | | | 1066 - 1125 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)HT SS TTTT TT TTT SSSS333TSSSS TTTHHHHHHHH SSSSTT TT 1130 1140 1150 1160 1170 1180 | | | | | | 1126 - 1185 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)THHHHHHTT SSS TTT TTTHHHHHHHHH333T SSS TTHHHHHHHHHHHTT 1190 1200 | | 1186 - 1206 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) TTHHHHHHHTT 1210 1220 1230 1240 1250 1260 | | | | | | 1207 - 1266 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) T SSSSS TT T HHHHHHHTTHHHHHHHHTTT SSSSS TTT T TTHHHH 1270 1280 1290 1300 1310 1320 | | | | | | 1267 - 1326 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)HT SS TTT TT TT TTT SSSTTTTSSSSS TT HHHHHHHT SSSSTT TT 1330 1340 1350 1360 1370 1380 | | | | | | 1327 - 1386 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)HHHHHHHTT SS T TT HHHHHHHHHHTTT SS TTHHHHHHHHHHHTT 1390 1400 | | 1387 - 1407 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) TTTTHHHHHHHHT 1410 1420 1430 1440 1450 1460 | | | | | | 1408 - 1467 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) TTT SSS TTT T HHHHHHTTTHHHHHHHHHHT SSS TT THHHH 1470 1480 1490 1500 1510 1520 | | | | | | 1468 - 1527 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)HT T TTTTTT TTSSSS TTTT SSSS TT HHHHHHHH T SS T TH 1530 1540 1550 1560 1570 1580 | | | | | | 1528 - 1587 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)HHHHHHHTT SSSS T TT THHHHHHHHHHHHT SS TTHHHHHHHHHHHTT 1590 1600 | | 1588 - 1608 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) T HHHHHHHHHH 1610 1620 1630 1640 1650 1660 | | | | | | 1609 - 1668 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) T T SSSS T T HHHHHHHHTHHHHHHHHHHTT SSSS TTTT HHHH 1670 1680 1690 1700 1710 1720 | | | | | | 1669 - 1728 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)HTSSS TT HHHHTTT SSSSTTTT SSST TTTTHHHHHHHH TSSSSTT TH 1730 1740 1750 1760 1770 1780 | | | | | | 1729 - 1788 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)HHHHHHHTT SSS T TTTTHHHHHHHHHHHHHTTTSS T HHHHHHHHHHHTT 1790 1800 | | 1789 - 1809 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) TT T T HHHHHHHHHH 1810 1820 1830 1840 1850 1860 | | | | | | 1810 - 1869 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) T SSSS TT TTHHHHHHHHTHHHHHHHHHHTT SSSS TT THHHH 1870 1880 1890 1900 1910 1920 | | | | | | 1870 - 1929 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)TT SS TT TTTT SSTTSS SS TTTT SS T TTTHHHHHHHH SSS T TH 1930 1940 1950 1960 1970 1980 | | | | | | 1930 - 1989 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)HHHHHHHTT SSS TT HHHHHHHHHHHTT SS TTHHHHHHHHHHHTT 1990 2000 2010 | | | 1990 - 2010 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) TT TTHHHHHHHHT # 28 # Note: No rounded coordinates detected No significant rounding of atom coordinates has been detected. # 29 # Note: No artificial side chains detected No artificial side-chain positions characterized by chi-1=0.00 or chi-1=180.00 have been detected. # 30 # Note: No missing atoms detected in residues All expected atoms are present in residues. This validation option has not looked at 'things' that can or should be attached to the elemantary building blocks (amino acids, nucleotides). Even the C-terminal oxygens are treated separately. # 31 # Note: No C-terminal nitrogen detected The PDB indicates that a residue is not the true C-terminus by including only the backbone N of the next residue. This has not been observed in this PDB file. # 32 # Note: Test capping of (pseudo) C-termini No extra capping groups were found on pseudo C-termini. This can imply that no pseudo C-termini are present. # 33 # Note: Proper C-terminal capping groups found All (presumably) real C-termini either contain a proper capping group (OXT, or something else), or they are followed by a single Nitrogen, indicating that the rest of the chain is invisible. # 34 # Note: No OXT found in the middle of chains No OXT groups were found in the middle of protein chains. # 35 # Note: Weights checked OK All atomic occupancy factors ('weights') fall in the 0.0--1.0 range. # 36 # Note: Normal distribution of occupancy values The distribution of the occupancy values in this file seems 'normal'. Be aware that this evaluation is merely the result of comparing this file with about 500 well-refined high-resolution files in the PDB. If this file has much higher or much lower resolution than the PDB files used in WHAT IF's training set, non-normal values might very well be perfectly fine, or normal values might actually be not so normal. So, this check is actually more an indicator and certainly not a check in which I have great confidence. # 37 # Note: All occupancies seem to add up to 0.0 - 1.0. In principle, the occupancy of all alternates of one atom should add up till 0.0 - 1.0. 0.0 is used for the missing atom (i.e. an atom not seen in the electron density). Obviously, there is nothing terribly wrong when a few occupancies add up to a bit more than 1.0, because the mathematics of refinement allow for that. However, if it happens often, it seems worth evaluating this in light of the refinement protocol used. # 38 # Note: Introduction to the nomenclature section. Nomenclature problems seem, at first, rather unimportant. After all who cares if we call the delta atoms in leucine delta 2 and delta 1 rather than the other way around. Chemically speaking that is correct. But structures have not been solved and deposited just for chemists to look at them. Most times a structure is used, it is by software in a bioinformatics lab. And if they compare structures in which the one used C delta 1 and 2 and the other uses C delta 2 and 1, then that comparison will fail. Also, we recalculate all structures every so many years to make sure that everybody always can get access to the best coordinates that can be obtained from the (your?) experimental data. These recalculations will be troublesome if there are nomenclature problems. Several Nomenclature problems actually are worse than that. At the WHAT\_CHECK website [REF] you can get an overview of the importance of all nomenclature problems that we list. # 39 # Note: Valine nomenclature OK No errors were detected in valine nomenclature. # 40 # Note: Threonine nomenclature OK No errors were detected in threonine nomenclature. # 41 # Note: Isoleucine nomenclature OK No errors were detected in isoleucine nomenclature. # 42 # Note: Leucine nomenclature OK No errors were detected in leucine nomenclature. # 43 # Note: Arginine nomenclature OK No errors were detected in arginine nomenclature. # 44 # Note: Tyrosine torsion conventions OK No errors were detected in tyrosine torsion angle conventions. # 45 # Note: Phenylalanine torsion conventions OK No errors were detected in phenylalanine torsion angle conventions. # 46 # Note: Aspartic acid torsion conventions OK No errors were detected in aspartic acid torsion angle conventions. # 47 # Note: Glutamic acid torsion conventions OK No errors were detected in glutamic acid torsion angle conventions. # 48 # Note: Phosphate group names OK No errors were detected in phosphate group naming conventions. # 49 # Note: Heavy atom naming OK No errors were detected in the atom names for non-hydrogen atoms. Please be aware that the PDB wants us to deliberately make some nomenclature errors; especially in non-canonical amino acids. # 50 # Note: Chain names are OK All chain names assigned to polymer molecules are unique, and all residue numbers are strictly increasing within each chain. # 51 # Note: All bond lengths OK All bond lengths are in agreement with standard bond lengths using a tolerance of 4 sigma (both standard values and sigma for amino acid residues have been taken from Engh and Huber [REF], for DNA/RNA from Parkinson et al [REF]) # 52 # Note: Normal bond length variability Bond lengths were found to deviate normally from the standard bond lengths (values for Protein residues were taken from Engh and Huber [REF], for DNA/RNA from Parkinson et al [REF]). RMS Z-score for bond lengths: 0.742 RMS-deviation in bond distances: 0.017 # 53 # Note: Per-model averages for bond-length check The table below gives the per-model bond-length RMS Z-scores. Model 1 : 0.742 Model 2 : 0.729 Model 3 : 0.755 Model 4 : 0.701 Model 5 : 0.797 Model 6 : 0.748 Model 7 : 0.713 Model 8 : 0.746 Model 9 : 0.738 Model 10 : 0.752 # 54 # Warning: Directionality in bond lengths Comparison of bond distances with Engh and Huber [REF] standard values for protein residues and Parkinson et al [REF] standard values for DNA/RNA shows a significant systematic deviation. Since this is not an XRAY structure this effect is hard to explain. # 55 # Warning: Unusual bond angles The bond angles listed in the table below were found to deviate more than 4 sigma from standard bond angles (both standard values and sigma for protein residues have been taken from Engh and Huber [REF], for DNA/RNA from Parkinson et al [REF]). In the table below for each strange angle the bond angle and the number of standard deviations it differs from the standard values is given. Please note that disulphide bridges are neglected. Atoms starting with "-" belong to the previous residue in the sequence. 18 PHE ( 41-) A 1 CA CB CG 108.91 -4.9 98 PHE ( 121-) A 1 CA CB CG 109.36 -4.4 144 HIS ( 167-) A 1 CA CB CG 109.60 -4.2 183 PHE ( 206-) A 1 CA CB CG 109.56 -4.2 210 PHE ( 32-) A 2 CA CB CG 109.52 -4.3 219 PHE ( 41-) A 2 CA CB CG 109.40 -4.4 276 PHE ( 98-) A 2 CA CB CG 109.76 -4.0 317 HIS ( 139-) A 2 CA CB CG 109.52 -4.3 388 HIS ( 210-) A 2 CA CB CG 109.55 -4.3 392 PHE ( 214-) A 2 CA CB CG 109.56 -4.2 441 PHE ( 62-) A 3 CA CB CG 108.34 -5.5 477 PHE ( 98-) A 3 CA CB CG 109.75 -4.0 546 HIS ( 167-) A 3 CA CB CG 109.67 -4.1 585 PHE ( 206-) A 3 CA CB CG 109.11 -4.7 593 PHE ( 214-) A 3 CA CB CG 109.61 -4.2 659 HIS ( 79-) A 4 CA CB CG 109.54 -4.3 678 PHE ( 98-) A 4 CA CB CG 109.13 -4.7 701 PHE ( 121-) A 4 CA CB CG 109.75 -4.0 786 PHE ( 206-) A 4 CA CB CG 109.40 -4.4 790 HIS ( 210-) A 4 CA CB CG 109.36 -4.4 850 PHE ( 69-) A 5 CA CB CG 109.43 -4.4 900 PHE ( 119-) A 5 CA CB CG 109.64 -4.2 902 PHE ( 121-) A 5 CA CB CG 109.32 -4.5 948 HIS ( 167-) A 5 CA CB CG 109.70 -4.1 991 HIS ( 210-) A 5 CA CB CG 109.62 -4.2 1023 PHE ( 41-) A 6 CA CB CG 109.38 -4.4 1080 PHE ( 98-) A 6 CA CB CG 109.73 -4.1 1121 HIS ( 139-) A 6 CA CB CG 109.64 -4.2 1188 PHE ( 206-) A 6 CA CB CG 109.41 -4.4 1215 PHE ( 32-) A 7 CA CB CG 109.78 -4.0 1224 PHE ( 41-) A 7 CA CB CG 109.06 -4.7 1252 PHE ( 69-) A 7 CA CB CG 109.38 -4.4 1262 HIS ( 79-) A 7 CA CB CG 109.57 -4.2 1304 PHE ( 121-) A 7 CA CB CG 109.56 -4.2 1350 HIS ( 167-) A 7 CA CB CG 109.58 -4.2 1389 PHE ( 206-) A 7 CA CB CG 109.68 -4.1 1503 PHE ( 119-) A 8 CA CB CG 109.71 -4.1 1505 PHE ( 121-) A 8 CA CB CG 109.71 -4.1 1523 HIS ( 139-) A 8 CA CB CG 109.31 -4.5 1617 PHE ( 32-) A 9 CA CB CG 109.33 -4.5 1626 PHE ( 41-) A 9 CA CB CG 109.21 -4.6 1647 PHE ( 62-) A 9 CA CB CG 109.74 -4.1 1654 PHE ( 69-) A 9 CA CB CG 109.32 -4.5 1683 PHE ( 98-) A 9 CA CB CG 109.58 -4.2 1724 HIS ( 139-) A 9 CA CB CG 109.44 -4.4 1799 PHE ( 214-) A 9 CA CB CG 109.76 -4.0 1827 PHE ( 41-) A 10 CA CB CG 109.65 -4.2 1865 HIS ( 79-) A 10 CA CB CG 109.57 -4.2 1961 PHE ( 175-) A 10 CA CB CG 109.65 -4.1 1992 PHE ( 206-) A 10 CA CB CG 109.61 -4.2 # 56 # Note: Normal bond angle variability Bond angles were found to deviate normally from the mean standard bond angles (normal values for protein residues were taken from Engh and Huber [REF], for DNA/RNA from Parkinson et al [REF]). The RMS Z-score given below is expected to be around 1.0 for a normally restrained data set, and this is indeed observed for very high resolution X-ray structures. RMS Z-score for bond angles: 0.780 RMS-deviation in bond angles: 1.350 # 57 # Note: Per-model averages for bond-angle check The table below gives the per-model bond-angle RMS Z-scores. Model 1 : 0.793 Model 2 : 0.776 Model 3 : 0.790 Model 4 : 0.781 Model 5 : 0.781 Model 6 : 0.770 Model 7 : 0.785 Model 8 : 0.773 Model 9 : 0.779 Model 10 : 0.776 # 58 # Note: Residue hand error(s) You are asking for a hand-check. WHAT IF has over the course of this session perhaps corrected the handedness of atoms in several residues. These residues are listed here. You better check these by hand. # 59 # Note: Chirality OK All protein atoms have proper chirality. The average deviation= 0.805 # 60 # Note: Improper dihedral angle distribution OK The RMS Z-score for all improper dihedrals in the structure is within normal ranges. Improper dihedral RMS Z-score : 0.675 # 61 # Note: Per-model averages for chirality check The table below gives the per-model improper dihedral RMS Z-scores. Model 1 : 0.703 Model 2 : 0.674 Model 3 : 0.683 Model 4 : 0.690 Model 5 : 0.652 Model 6 : 0.650 Model 7 : 0.699 Model 8 : 0.661 Model 9 : 0.685 Model 10 : 0.653 10 20 30 40 50 60 | | | | | | 1 - 60 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) T SSSS T T HHHHHHHTTHHHHHHHHTTT SSS TTT THHHH 70 80 90 100 110 120 | | | | | | 61 - 120 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)HT SS T TT TT TT T SSSSTTTTTTSSSS TTTTHHHHHHHH T SSSTT HH 130 140 150 160 170 180 | | | | | | 121 - 180 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)HHHHHHHTT SS TT HHHHHHHHHHHHT SS T TTTHHHHHHHHTT 190 200 | | 181 - 201 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) T TTT THHHHHHHH 210 220 230 240 250 260 | | | | | | 202 - 261 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) T SSSS TT T HHHHHHHHTHHHHHHHHHTT SSS T333 THHHH 270 280 290 300 310 320 | | | | | | 262 - 321 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)TT SS TT T TTTT SSSS TTTT SSS TTTTHHHH333T TSSSSTT HH 330 340 350 360 370 380 | | | | | | 322 - 381 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)HHHHHHHTT SSS TTTHHHHHHHHHHHHTT T SS TTHHHHHHHHHHHHH 390 400 | | 382 - 402 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) T T HHHHHHHHHT 410 420 430 440 450 460 | | | | | | 403 - 462 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) T SSSS T T THHHHHHTTHHHHHHHHHHT SSSS TTT TTTHHHHHH 470 480 490 500 510 520 | | | | | | 463 - 522 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)HT TT TTTTT TTT SSSTTTTSSSS TT HHHHHHHH TSSS TT HH 530 540 550 560 570 580 | | | | | | 523 - 582 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)HHHHHHHTT SS TTTTTTTHHHHHHHHHHHTT TTHHHHHHHHHHHTT 590 600 | | 583 - 603 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) T TT HHHHHHHHHT 610 620 630 640 650 660 | | | | | | 604 - 663 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) TT SSSS TTT T HHHHHHHTTHHHHHHHHTTT SSS TTT T THHHH 670 680 690 700 710 720 | | | | | | 664 - 723 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)HT SSTTT TT TTTT SSSSTTTTSSSS TTTHHHHHHHH TSSSSTT TH 730 740 750 760 770 780 | | | | | | 724 - 783 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)HHHHHHHTT SS T TT THHHHHHHHHHHHT SS T HHHHHHHHHHHTT 790 800 | | 784 - 804 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) TT THHHHHHHHH 810 820 830 840 850 860 | | | | | | 805 - 864 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) TTT SSSSS T HHHH3333THHHHHHHHHH TSSSSS TT THHHH 870 880 890 900 910 920 | | | | | | 865 - 924 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)TT SS TTT T T TTTTT SS TTTTT TTT HHHHHHHH T SS TT TT 930 940 950 960 970 980 | | | | | | 925 - 984 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)HHHHHHHTT SSSS TTT HHHHHHHHHHHHHT TSSS TTHHHHHHHHHHHHH 990 1000 | | 985 - 1005 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) T TTTTHHHHHHHHT 1010 1020 1030 1040 1050 1060 | | | | | | 1006 - 1065 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) T SSSS TT HHHH3333THHHHHHHHHHT SSS TT TTHHHH 1070 1080 1090 1100 1110 1120 | | | | | | 1066 - 1125 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)HT SS TTTT TT TTT SSSS333TSSSS TTTHHHHHHHH SSSSTT TT 1130 1140 1150 1160 1170 1180 | | | | | | 1126 - 1185 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)THHHHHHTT SSS TTT TTTHHHHHHHHH333T SSS TTHHHHHHHHHHHTT 1190 1200 | | 1186 - 1206 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) TTHHHHHHHTT 1210 1220 1230 1240 1250 1260 | | | | | | 1207 - 1266 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) T SSSSS TT T HHHHHHHTTHHHHHHHHTTT SSSSS TTT T TTHHHH 1270 1280 1290 1300 1310 1320 | | | | | | 1267 - 1326 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)HT SS TTT TT TT TTT SSSTTTTSSSSS TT HHHHHHHT SSSSTT TT 1330 1340 1350 1360 1370 1380 | | | | | | 1327 - 1386 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)HHHHHHHTT SS T TT HHHHHHHHHHTTT SS TTHHHHHHHHHHHTT 1390 1400 | | 1387 - 1407 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) TTTTHHHHHHHHT 1410 1420 1430 1440 1450 1460 | | | | | | 1408 - 1467 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) TTT SSS TTT T HHHHHHTTTHHHHHHHHHHT SSS TT THHHH 1470 1480 1490 1500 1510 1520 | | | | | | 1468 - 1527 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)HT T TTTTTT TTSSSS TTTT SSSS TT HHHHHHHH T SS T TH 1530 1540 1550 1560 1570 1580 | | | | | | 1528 - 1587 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)HHHHHHHTT SSSS T TT THHHHHHHHHHHHT SS TTHHHHHHHHHHHTT 1590 1600 | | 1588 - 1608 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) T HHHHHHHHHH 1610 1620 1630 1640 1650 1660 | | | | | | 1609 - 1668 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) T T SSSS T T HHHHHHHHTHHHHHHHHHHTT SSSS TTTT HHHH 1670 1680 1690 1700 1710 1720 | | | | | | 1669 - 1728 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)HTSSS TT HHHHTTT SSSSTTTT SSST TTTTHHHHHHHH TSSSSTT TH 1730 1740 1750 1760 1770 1780 | | | | | | 1729 - 1788 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)HHHHHHHTT SSS T TTTTHHHHHHHHHHHHHTTTSS T HHHHHHHHHHHTT 1790 1800 | | 1789 - 1809 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) TT T T HHHHHHHHHH 1810 1820 1830 1840 1850 1860 | | | | | | 1810 - 1869 GIIEEKALFVTCGATVPFPKLVSCVLSDEFCQELIQYGFVRLIIQFGRNYSSEFEHLVQE ( 24)-( 83) T SSSS TT TTHHHHHHHHTHHHHHHHHHHTT SSSS TT THHHH 1870 1880 1890 1900 1910 1920 | | | | | | 1870 - 1929 RGGQRESQKIPIDQFGCGDTARQYVLMNGKLKVIGFDFSTKMQSIIRDYSDLVISHAGTG ( 84)-( 143)TT SS TT TTTT SSTTSS SS TTTT SS T TTTHHHHHHHH SSS T TH 1930 1940 1950 1960 1970 1980 | | | | | | 1930 - 1989 SILDSLRLNKPLIVCVNDSLMDNHQQQIADKFVELGYVWSCAPTETGLIAGLRASQTEKL ( 144)-( 203)HHHHHHHTT SSS TT HHHHHHHHHHHTT SS TTHHHHHHHHHHHTT 1990 2000 2010 | | | 1990 - 2010 KPFPVSHNPSFERLLVETIYS ( 204)-( 224) TT TTHHHHHHHHT # 62 # Note: Tau angles OK All of the tau angles of amino acids that actually have a tau angle fall within expected RMS deviations. # 63 # Note: Normal tau angle deviations The RMS Z-score for the tau angles in the structure falls within the normal rannge that we guess to be 0.5 - 1.5. Be aware, we determined the tau normal distributions from 500 high-resolution X-ray structures, rather than from CSD data, so we cannot be 100 percent certain about these numbers. Tau angle RMS Z-score : 0.614 # 64 # Note: Side chain planarity OK All of the side chains of residues that have a planar group are planar within expected RMS deviations. # 65 # Note: Atoms connected to aromatic rings OK All of the atoms that are connected to planar aromatic rings in side chains of amino-acid residues are in the plane within expected RMS deviations. Since there is no DNA and no protein with hydrogens, no uncalibrated planarity check was performed. # 66 # Note: PRO puckering amplitude OK Puckering amplitudes for all PRO residues are within normal ranges. # 67 # Warning: Unusual PRO puckering phases The proline residues listed in the table below have a puckering phase that is not expected to occur in protein structures. Puckering parameters were calculated by the method of Cremer and Pople [REF]. Normal PRO rings approximately show a so-called envelope conformation with the C-gamma atom above the plane of the ring (phi=+72 degrees), or a half-chair conformation with C-gamma below and C-beta above the plane of the ring (phi=-90 degrees). If phi deviates strongly from these values, this is indicative of a very strange conformation for a PRO residue, and definitely requires a manual check of the data. Be aware that this is a warning with a low confidence level. See: Who checks the checkers? Four validation tools applied to eight atomic resolution structures [REF]. 182 PRO ( 205-) A 1 99.8 envelop C-beta (108 degrees) 184 PRO ( 207-) A 1 -59.5 half-chair C-beta/C-alpha (-54 degrees) 218 PRO ( 40-) A 2 100.4 envelop C-beta (108 degrees) 220 PRO ( 42-) A 2 100.6 envelop C-beta (108 degrees) 533 PRO ( 154-) A 3 99.1 envelop C-beta (108 degrees) 1277 PRO ( 94-) A 7 -62.7 half-chair C-beta/C-alpha (-54 degrees) 1337 PRO ( 154-) A 7 107.9 envelop C-beta (108 degrees) 1478 PRO ( 94-) A 8 121.6 half-chair C-beta/C-alpha (126 degrees) 1538 PRO ( 154-) A 8 104.0 envelop C-beta (108 degrees) 1589 PRO ( 205-) A 8 114.8 envelop C-beta (108 degrees) 1596 PRO ( 212-) A 8 -58.8 half-chair C-beta/C-alpha (-54 degrees) 1625 PRO ( 40-) A 9 -55.6 half-chair C-beta/C-alpha (-54 degrees) 1679 PRO ( 94-) A 9 107.5 envelop C-beta (108 degrees) 1739 PRO ( 154-) A 9 109.9 envelop C-beta (108 degrees) 1792 PRO ( 207-) A 9 -54.0 half-chair C-beta/C-alpha (-54 degrees) 1880 PRO ( 94-) A 10 -57.4 half-chair C-beta/C-alpha (-54 degrees) # 68 # Warning: Torsion angle evaluation shows unusual residues The residues listed in the table below contain bad or abnormal torsion angles. These scores give an impression of how `normal' the torsion angles in protein residues are. All torsion angles except omega are used for calculating a `normality' score. Average values and standard deviations were obtained from the residues in the WHAT IF database. These are used to calculate Z-scores. A residue with a Z-score of below -2.0 is poor, and a score of less than -3.0 is worrying. For such residues more than one torsion angle is in a highly unlikely position. 923 THR ( 142-) A 5 -3.6 1286 THR ( 103-) A 7 -3.3 1727 THR ( 142-) A 9 -3.3 1662 PHE ( 77-) A 9 -3.3 1664 HIS ( 79-) A 9 -3.0 1085 THR ( 103-) A 6 -2.9 100 THR ( 123-) A 1 -2.9 1589 PRO ( 205-) A 8 -2.8 881 CYS ( 100-) A 5 -2.7 1835 LEU ( 49-) A 10 -2.7 1124 THR ( 142-) A 6 -2.7 240 PHE ( 62-) A 2 -2.7 904 THR ( 123-) A 5 -2.7 1879 ILE ( 93-) A 10 -2.7 820 VAL ( 39-) A 5 -2.6 469 SER ( 90-) A 3 -2.6 1031 LEU ( 49-) A 6 -2.6 936 LEU ( 155-) A 5 -2.5 860 HIS ( 79-) A 5 -2.5 26 LEU ( 49-) A 1 -2.5 1595 ASN ( 211-) A 8 -2.5 1059 PHE ( 77-) A 6 -2.5 1506 SER ( 122-) A 8 -2.5 1848 PHE ( 62-) A 10 -2.5 428 LEU ( 49-) A 3 -2.5 And so on for a total of 135 lines. # 69 # Warning: Backbone evaluation reveals unusual conformations The residues listed in the table below have abnormal backbone torsion angles. Residues with `forbidden' phi-psi combinations are listed, as well as residues with unusual omega angles (deviating by more than 3 sigma from the normal value). Please note that it is normal if about 5 percent of the residues is listed here as having unusual phi-psi combinations. 3 ILE ( 26-) A 1 Poor phi/psi 5 GLU ( 28-) A 1 Poor phi/psi 27 SER ( 50-) A 1 Poor phi/psi 39 PHE ( 62-) A 1 Poor phi/psi 51 SER ( 74-) A 1 Poor phi/psi 52 SER ( 75-) A 1 Poor phi/psi 54 PHE ( 77-) A 1 Poor phi/psi 55 GLU ( 78-) A 1 Poor phi/psi 66 GLU ( 89-) A 1 Poor phi/psi 71 PRO ( 94-) A 1 Poor phi/psi 73 ASP ( 96-) A 1 Poor phi/psi 74 GLN ( 97-) A 1 Poor phi/psi 87 MET ( 110-) A 1 Poor phi/psi 90 LYS ( 113-) A 1 Poor phi/psi 101 LYS ( 124-) A 1 Poor phi/psi 110 SER ( 133-) A 1 Poor phi/psi 117 ALA ( 140-) A 1 Poor phi/psi 141 MET ( 164-) A 1 Poor phi/psi 177 THR ( 200-) A 1 Poor phi/psi 184 PRO ( 207-) A 1 Poor PRO-phi 186 SER ( 209-) A 1 Poor phi/psi 187 HIS ( 210-) A 1 Poor phi/psi 199 ILE ( 222-) A 1 Poor phi/psi 204 ILE ( 26-) A 2 Poor phi/psi 215 ALA ( 37-) A 2 Poor phi/psi And so on for a total of 253 lines. Ramachandran Z-score : -4.617 # 70 # Error: Ramachandran Z-score very low The score expressing how well the backbone conformations of all residues are corresponding to the known allowed areas in the Ramachandran plot is very low. Ramachandran Z-score : -4.617 # 71 # Note: Per-model averages for Ramachandran check The table below gives the per-model Ramachandran Z-scores. Model 1 : -4.606 Model 2 : -4.266 Model 3 : -4.349 Model 4 : -4.547 Model 5 : -4.253 Model 6 : -5.454 Model 7 : -4.406 Model 8 : -4.667 Model 9 : -4.719 Model 10 : -4.906 Omega average and std. deviation= 180.142 0.969 Significant deviations from expected 5.5!!! # 72 # Warning: Omega angles too tightly restrained The omega angles for trans-peptide bonds in a structure are expected to give a gaussian distribution with the average around +178 degrees and a standard deviation around 5.5 degrees. These expected values were obtained from very accurately determined structures. Many protein structures are too tightly restrained. This seems to be the case with the current structure too, as the observed standard deviation is below 4.0 degrees. Standard deviation of omega values : 0.969 # 73 # Note: Per-model averages for omega angle check The table below gives the per-model omega angle standard deviations. Model 1 : 0.976 Model 2 : 0.909 Model 3 : 0.922 Model 4 : 1.067 Model 5 : 1.154 Model 6 : 1.061 Model 7 : 0.991 Model 8 : 0.830 Model 9 : 0.821 Model 10 : 0.931 chi-1/chi-2 correlation Z-score : -2.103 # 74 # Note: chi-1/chi-2 angle correlation Z-score OK The score expressing how well the chi-1/chi-2 angles of all residues are corresponding to the populated areas in the database is within expected ranges for well-refined structures. chi-1/chi-2 correlation Z-score : -2.103 # 75 # Note: Per-model averages for chi-1/chi-2 angle check The table below gives the per-model chi-1/chi-2 correlation Z-scores. Model 1 : -1.557 Model 2 : -1.957 Model 3 : -2.013 Model 4 : -2.135 Model 5 : -2.691 Model 6 : -2.975 Model 7 : -1.026 Model 8 : -1.565 Model 9 : -2.399 Model 10 : -2.711 # 76 # Warning: Backbone oxygen evaluation The residues listed in the table below have an unusual backbone oxygen position. For each of the residues in the structure, a search was performed to find 5-residue stretches in the WHAT IF database with superposable C-alpha coordinates, and some restraining on the neighbouring backbone oxygens. In the following table the RMS distance between the backbone oxygen positions of these matching structures in the database and the position of the backbone oxygen atom in the current residue is given. If this number is larger than 1.5 a significant number of structures in the database show an alternative position for the backbone oxygen. If the number is larger than 2.0 most matching backbone fragments in the database have the peptide plane flipped. A manual check needs to be performed to assess whether the experimental data can support that alternative as well. The number in the last column is the number of database hits (maximum 80) used in the calculation. It is "normal" that some glycine residues show up in this list, but they are still worth checking! 1525 GLY ( 141-) A 8 2.14 11 357 GLY ( 179-) A 2 2.02 50 1485 GLY ( 101-) A 8 1.72 25 1253 GLY ( 70-) A 7 1.53 24 # 77 # Warning: Unusual rotamers The residues listed in the table below have a rotamer that is not seen very often in the database of solved protein structures. This option determines for every residue the position specific chi-1 rotamer distribution. Thereafter it verified whether the actual residue in the molecule has the most preferred rotamer or not. If the actual rotamer is the preferred one, the score is 1.0. If the actual rotamer is unique, the score is 0.0. If there are two preferred rotamers, with a population distribution of 3:2 and your rotamer sits in the lesser populated rotamer, the score will be 0.667. No value will be given if insufficient hits are found in the database. It is not necessarily an error if a few residues have rotamer values below 0.3, but careful inspection of all residues with these low values could be worth it. 625 VAL ( 45-) A 4 0.36 1913 SER ( 127-) A 10 0.36 979 SER ( 198-) A 5 0.36 1528 SER ( 144-) A 8 0.37 1582 SER ( 198-) A 8 0.38 1130 SER ( 148-) A 6 0.38 322 SER ( 144-) A 2 0.39 778 SER ( 198-) A 4 0.39 121 SER ( 144-) A 1 0.39 # 78 # Warning: Unusual backbone conformations For the residues listed in the table below, the backbone formed by itself and two neighbouring residues on either side is in a conformation that is not seen very often in the database of solved protein structures. The number given in the table is the number of similar backbone conformations in the database with the same amino acid in the centre. For this check, backbone conformations are compared with database structures using C-alpha superpositions with some restraints on the backbone oxygen positions. A residue mentioned in the table can be part of a strange loop, or there might be something wrong with it or its directly surrounding residues. There are a few of these in every protein, but in any case it is worth looking at! 3 ILE ( 26-) A 1 0 4 GLU ( 27-) A 1 0 5 GLU ( 28-) A 1 0 12 CYS ( 35-) A 1 0 14 ALA ( 37-) A 1 0 17 PRO ( 40-) A 1 0 18 PHE ( 41-) A 1 0 26 LEU ( 49-) A 1 0 37 TYR ( 60-) A 1 0 39 PHE ( 62-) A 1 0 40 VAL ( 63-) A 1 0 45 GLN ( 68-) A 1 0 46 PHE ( 69-) A 1 0 48 ARG ( 71-) A 1 0 51 SER ( 74-) A 1 0 52 SER ( 75-) A 1 0 53 GLU ( 76-) A 1 0 54 PHE ( 77-) A 1 0 55 GLU ( 78-) A 1 0 66 GLU ( 89-) A 1 0 67 SER ( 90-) A 1 0 68 GLN ( 91-) A 1 0 71 PRO ( 94-) A 1 0 72 ILE ( 95-) A 1 0 73 ASP ( 96-) A 1 0 And so on for a total of 984 lines. # 79 # Note: Backbone conformation Z-score OK The backbone conformation analysis gives a score that is normal for well refined protein structures. Backbone conformation Z-score : -1.421 # 80 # Error: Abnormally short interatomic distances The pairs of atoms listed in the table below have an unusually short distance. The contact distances of all atom pairs have been checked. Two atoms are said to `bump' if they are closer than the sum of their Van der Waals radii minus 0.40 Angstrom. For hydrogen bonded pairs a tolerance of 0.55 Angstrom is used. The first number in the table tells you how much shorter that specific contact is than the acceptable limit. The second distance is the distance between the centres of the two atoms. Although we believe that two water atoms at 2.4 A distance are too close, we only report water pairs that are closer than this rather short distance. The last text-item on each line represents the status of the atom pair. The text `INTRA' means that the bump is between atoms that are explicitly listed in the PDB file. `INTER' means it is an inter-symmetry bump. If the final column contains the text 'HB', the bump criterion was relaxed because there could be a hydrogen bond. Similarly relaxed criteria are used for 1--3 and 1--4 interactions (listed as 'B2' and 'B3', respectively). If the last column is 'BF', the sum of the B-factors of the atoms is higher than 80, which makes the appearance of the bump somewhat less severe because the atoms probably aren't there anyway. BL, on the other hand, indicates that the bumping atoms both have a low B-factor, and that makes the bumps more worrisome. Bumps between atoms for which the sum of their occupancies is lower than one are not reported. In any case, each bump is listed in only one direction. If the MODEL number doesn't exist (like in most X-ray files), a minus sign is printed instead. 303 MET ( 125-) A 2 SD <--> 304 GLN ( 126-) A 2 NE2 0.45 2.85 INTRA BL 849 GLN ( 68-) A 5 NE2 <--> 906 MET ( 125-) A 5 SD 0.44 2.86 INTRA BL 1452 GLN ( 68-) A 8 NE2 <--> 1509 MET ( 125-) A 8 SD 0.41 2.89 INTRA BL 1132 ARG ( 150-) A 6 NH1 <--> 1192 HIS ( 210-) A 6 ND1 0.40 2.60 INTRA BL 1161 GLY ( 179-) A 6 O <--> 1163 VAL ( 181-) A 6 N 0.39 2.31 INTRA BL 31 CYS ( 54-) A 1 SG <--> 90 LYS ( 113-) A 1 NZ 0.39 2.91 INTRA BL 1961 PHE ( 175-) A 10 O <--> 1965 GLY ( 179-) A 10 N 0.37 2.33 INTRA BL 1420 GLY ( 36-) A 8 N <--> 1523 HIS ( 139-) A 8 NE2 0.37 2.63 INTRA BL 1563 GLY ( 179-) A 8 O <--> 1565 VAL ( 181-) A 8 N 0.36 2.34 INTRA BL 1237 CYS ( 54-) A 7 SG <--> 1296 LYS ( 113-) A 7 NZ 0.36 2.94 INTRA BL 1832 SER ( 46-) A 10 O <--> 1836 SER ( 50-) A 10 N 0.34 2.36 INTRA BL 362 CYS ( 184-) A 2 SG <--> 368 GLY ( 190-) A 2 C 0.34 3.06 INTRA BL 224 SER ( 46-) A 2 O <--> 228 SER ( 50-) A 2 N 0.33 2.37 INTRA BL 1683 PHE ( 98-) A 9 CE2 <--> 1690 ARG ( 105-) A 9 NE 0.33 2.77 INTRA BL 759 GLY ( 179-) A 4 O <--> 761 VAL ( 181-) A 4 N 0.33 2.37 INTRA BL 1631 SER ( 46-) A 9 O <--> 1635 SER ( 50-) A 9 N 0.33 2.37 INTRA BL 1452 GLN ( 68-) A 8 CD <--> 1509 MET ( 125-) A 8 SD 0.33 3.07 INTRA BL 1229 SER ( 46-) A 7 O <--> 1233 SER ( 50-) A 7 N 0.33 2.37 INTRA BL 558 GLY ( 179-) A 3 O <--> 560 VAL ( 181-) A 3 N 0.32 2.38 INTRA BL 1710 MET ( 125-) A 9 SD <--> 1711 GLN ( 126-) A 9 N 0.32 2.88 INTRA BL 491 GLY ( 112-) A 3 C <--> 494 LYS ( 115-) A 3 NZ 0.32 2.78 INTRA BL 411 PHE ( 32-) A 3 CE2 <--> 447 GLN ( 68-) A 3 NE2 0.32 2.78 INTRA BL 1138 ILE ( 156-) A 6 CG2 <--> 1166 CYS ( 184-) A 6 SG 0.32 3.08 INTRA BL 414 CYS ( 35-) A 3 SG <--> 448 PHE ( 69-) A 3 CE1 0.32 3.08 INTRA BL 1523 HIS ( 139-) A 8 CD2 <--> 1552 GLN ( 168-) A 8 NE2 0.32 2.78 INTRA BL And so on for a total of 742 lines. # 81 # Note: Inside/Outside residue distribution normal The distribution of residue types over the inside and the outside of the protein is normal. inside/outside RMS Z-score : 1.127 # 82 # Note: Per-model averages for inside/outside residue distributi ... The table below gives the per-model inside/outside residue distribution RMS Z-scores. Model 1 : 1.109 Model 2 : 1.176 Model 3 : 1.092 Model 4 : 1.138 Model 5 : 1.159 Model 6 : 1.117 Model 7 : 1.094 Model 8 : 1.122 Model 9 : 1.155 Model 10 : 1.102 # 83 # Note: Inside/Outside RMS Z-score plot The Inside/Outside distribution normality RMS Z-score over a 15 residue window is plotted as function of the residue number. High areas in the plot (above 1.5) indicate unusual inside/outside patterns. In the TeX file, a plot has been inserted here Chain identifier: A; Model number 1 # 84 # Note: Inside/Outside RMS Z-score plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 2 # 85 # Note: Inside/Outside RMS Z-score plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 3 # 86 # Note: Inside/Outside RMS Z-score plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 4 # 87 # Note: Inside/Outside RMS Z-score plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 5 # 88 # Note: Inside/Outside RMS Z-score plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 6 # 89 # Note: Inside/Outside RMS Z-score plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 7 # 90 # Note: Inside/Outside RMS Z-score plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 8 # 91 # Note: Inside/Outside RMS Z-score plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 9 # 92 # Note: Inside/Outside RMS Z-score plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 10 # 93 # Warning: Abnormal packing environment for some residues The residues listed in the table below have an unusual packing environment. The packing environment of the residues is compared with the average packing environment for all residues of the same type in good PDB files. A low packing score can indicate one of several things: Poor packing, misthreading of the sequence through the density, crystal contacts, contacts with a co-factor, or the residue is part of the active site. It is not uncommon to see a few of these, but in any case this requires further inspection of the residue. 1406 TYR ( 223-) A 7 -8.72 602 TYR ( 223-) A 3 -8.43 401 TYR ( 223-) A 2 -7.93 2009 TYR ( 223-) A 10 -7.93 1205 TYR ( 223-) A 6 -7.88 200 TYR ( 223-) A 1 -7.82 803 TYR ( 223-) A 4 -7.77 1808 TYR ( 223-) A 9 -7.66 1607 TYR ( 223-) A 8 -7.60 467 ARG ( 88-) A 3 -7.26 1004 TYR ( 223-) A 5 -7.23 157 TYR ( 180-) A 1 -7.10 1146 MET ( 164-) A 6 -7.08 299 PHE ( 121-) A 2 -7.02 1304 PHE ( 121-) A 7 -6.96 872 GLN ( 91-) A 5 -6.83 470 GLN ( 91-) A 3 -6.61 1966 TYR ( 180-) A 10 -6.59 187 HIS ( 210-) A 1 -6.42 1706 PHE ( 121-) A 9 -6.39 873 LYS ( 92-) A 5 -6.39 1594 HIS ( 210-) A 8 -6.38 388 HIS ( 210-) A 2 -6.34 744 MET ( 164-) A 4 -6.33 902 PHE ( 121-) A 5 -6.33 And so on for a total of 112 lines. # 94 # Warning: Abnormal packing environment for sequential residues A stretch of at least three sequential residues with a questionable packing environment was found. This could indicate that these residues are part of a strange loop. It might also be an indication of misthreading in the density. However, it can also indicate that one or more residues in this stretch have other problems such as, for example, missing atoms, very weird angles or bond lengths, etc. The table below lists the first and last residue in each stretch found, as well as the average residue score of the series. 269 GLN ( 91-) A 2 271 --- ILE 93- ( A) 2 -4.59 470 GLN ( 91-) A 3 472 --- ILE 93- ( A) 3 -5.67 500 PHE ( 121-) A 3 502 --- THR 123- ( A) 3 -4.53 604 GLY ( 24-) A 4 607 --- GLU 27- ( A) 4 -4.22 671 GLN ( 91-) A 4 673 --- ILE 93- ( A) 4 -5.16 782 LYS ( 202-) A 4 784 --- LYS 204- ( A) 4 -4.74 872 GLN ( 91-) A 5 874 --- ILE 93- ( A) 5 -6.10 1006 GLY ( 24-) A 6 1009 --- GLU 27- ( A) 6 -4.62 1409 ILE ( 25-) A 8 1412 --- GLU 28- ( A) 8 -4.46 1475 GLN ( 91-) A 8 1477 --- ILE 93- ( A) 8 -5.29 1680 ILE ( 95-) A 9 1683 --- PHE 98- ( A) 9 -4.64 1807 ILE ( 222-) A 9 1809 --- SER 224- ( A) 9 -5.60 # 95 # Warning: Structural average packing environment a bit worrysome The structural average quality control value is a bit low. The protein is probably threaded correctly, but either poorly refined, or it is just a protein with an unusual (but correct) structure. The average quality of 200 highly refined Xray structures was -0.5+/-0.4 [REF]. Average for range 1 - 2010 : -1.874 # 96 # Note: Quality value plot The quality value smoothed over a 10 residue window is plotted as function of the residue number. Low areas in the plot (below -2.0) indicate "unusual" packing. In the TeX file, a plot has been inserted here Chain identifier: A; Model number 1 # 97 # Note: Quality value plot The quality value smoothed over a 10 residue window is plotted as function of the residue number. Low areas in the plot (below -2.0) indicate "unusual" packing. In the TeX file, a plot has been inserted here Chain identifier: A; Model number 2 # 98 # Note: Quality value plot The quality value smoothed over a 10 residue window is plotted as function of the residue number. Low areas in the plot (below -2.0) indicate "unusual" packing. In the TeX file, a plot has been inserted here Chain identifier: A; Model number 3 # 99 # Note: Quality value plot The quality value smoothed over a 10 residue window is plotted as function of the residue number. Low areas in the plot (below -2.0) indicate "unusual" packing. In the TeX file, a plot has been inserted here Chain identifier: A; Model number 4 # 100 # Note: Quality value plot The quality value smoothed over a 10 residue window is plotted as function of the residue number. Low areas in the plot (below -2.0) indicate "unusual" packing. In the TeX file, a plot has been inserted here Chain identifier: A; Model number 5 # 101 # Note: Quality value plot The quality value smoothed over a 10 residue window is plotted as function of the residue number. Low areas in the plot (below -2.0) indicate "unusual" packing. In the TeX file, a plot has been inserted here Chain identifier: A; Model number 6 # 102 # Note: Quality value plot The quality value smoothed over a 10 residue window is plotted as function of the residue number. Low areas in the plot (below -2.0) indicate "unusual" packing. In the TeX file, a plot has been inserted here Chain identifier: A; Model number 7 # 103 # Note: Quality value plot The quality value smoothed over a 10 residue window is plotted as function of the residue number. Low areas in the plot (below -2.0) indicate "unusual" packing. In the TeX file, a plot has been inserted here Chain identifier: A; Model number 8 # 104 # Note: Quality value plot The quality value smoothed over a 10 residue window is plotted as function of the residue number. Low areas in the plot (below -2.0) indicate "unusual" packing. In the TeX file, a plot has been inserted here Chain identifier: A; Model number 9 # 105 # Note: Quality value plot The quality value smoothed over a 10 residue window is plotted as function of the residue number. Low areas in the plot (below -2.0) indicate "unusual" packing. In the TeX file, a plot has been inserted here Chain identifier: A; Model number 10 ----Residue------- State AllAll BB-BB BB-SC SC-BB SC-SC --------------------------------------------------------------------------- ============================================================ All contacts : Average = -0.764 Z-score = -4.27 BB-BB contacts : Average = -0.521 Z-score = -3.21 BB-SC contacts : Average = -0.514 Z-score = -3.62 SC-BB contacts : Average = -0.662 Z-score = -3.88 SC-SC contacts : Average = -0.588 Z-score = -3.71 ============================================================ # 106 # Warning: Low packing Z-score for some residues The residues listed in the table below have an unusual packing environment according to the 2nd generation quality check. The score listed in the table is a packing normality Z-score: positive means better than average, negative means worse than average. Only residues scoring less than -2.50 are listed here. These are the "unusual" residues in the structure, so it will be interesting to take a special look at them. 1455 ARG ( 71-) A 8 -2.72 1091 LEU ( 109-) A 6 -2.64 1918 TYR ( 132-) A 10 -2.63 331 LYS ( 153-) A 2 -2.59 # 107 # Note: No series of residues with abnormal new packing environment There are no stretches of four or more residues each having a quality control Z-score worse than -1.75. # 108 # Error: Abnormal structural average packing Z-score The quality control Z-score for the structure is very low. A molecule is certain to be incorrect if the Z-score is below -5.0. Poorly refined molecules, very well energy minimized misthreaded molecules and low homology models give values between -2.0 and -5.0. The average quality of properly refined Xray structures is 0.0+/-1.0. All contacts : Average = -0.764 Z-score = -4.27 BB-BB contacts : Average = -0.521 Z-score = -3.21 BB-SC contacts : Average = -0.514 Z-score = -3.62 SC-BB contacts : Average = -0.662 Z-score = -3.88 SC-SC contacts : Average = -0.588 Z-score = -3.71 # 109 # Note: Per-model averages for NQA The table below gives the per-model NQA averages and Z-scores. These are the numbers for all contacts. Model 1 : -0.856; -4.778 Model 2 : -0.720; -4.031 Model 3 : -0.722; -4.042 Model 4 : -0.727; -4.068 Model 5 : -0.793; -4.432 Model 6 : -0.799; -4.463 Model 7 : -0.764; -4.270 Model 8 : -0.773; -4.322 Model 9 : -0.692; -3.876 Model 10 : -0.792; -4.424 # 110 # Note: Second generation quality Z-score plot The second generation quality Z-score smoothed over a 10 residue window is plotted as function of the residue number. Low areas in the plot (below -1.3) indicate "unusual" packing. In the TeX file, a plot has been inserted here Chain identifier: A; Model number 1 # 111 # Note: Second generation quality Z-score plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 2 # 112 # Note: Second generation quality Z-score plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 3 # 113 # Note: Second generation quality Z-score plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 4 # 114 # Note: Second generation quality Z-score plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 5 # 115 # Note: Second generation quality Z-score plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 6 # 116 # Note: Second generation quality Z-score plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 7 # 117 # Note: Second generation quality Z-score plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 8 # 118 # Note: Second generation quality Z-score plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 9 # 119 # Note: Second generation quality Z-score plot In the TeX file, a plot has been inserted here Chain identifier: A; Model number 10 Since there are no waters, the water check has been skipped. O2 located for residue 201 O2 located for residue 402 O2 located for residue 603 O2 located for residue 804 O2 located for residue 1005 O2 located for residue 1206 O2 located for residue 1407 O2 located for residue 1608 O2 located for residue 1809 O2 located for residue 2010 Number of donors: 3360 Number of H-atoms: 3950 Number of donor groups: 270 Symmetry related molecules will be taken into account Calculating accessibilities and coordinates 56 HIS ( 79-) A 1 ND1 Acc, Acc-alt, Pen= 5.46 0.31 0.40 56 HIS ( 79-) A 1 NE2 Acc, Acc-alt, Pen= 5.30 9.35 0.40 The FLIP penalty for 56 HIS ( 79-) A 1 was set to 0.4 116 HIS ( 139-) A 1 ND1 Acc, Acc-alt, Pen= 0.00 1.56 0.60 116 HIS ( 139-) A 1 NE2 Acc, Acc-alt, Pen= 0.78 0.00 0.40 The FLIP penalty for 116 HIS ( 139-) A 1 was set to 0.4 144 HIS ( 167-) A 1 ND1 Acc, Acc-alt, Pen= 6.70 6.86 0.40 144 HIS ( 167-) A 1 NE2 Acc, Acc-alt, Pen= 9.20 8.57 0.40 The FLIP penalty for 144 HIS ( 167-) A 1 was set to 0.4 187 HIS ( 210-) A 1 ND1 Acc, Acc-alt, Pen= 8.26 4.52 0.40 187 HIS ( 210-) A 1 NE2 Acc, Acc-alt, Pen= 10.13 10.44 0.40 The FLIP penalty for 187 HIS ( 210-) A 1 was set to 0.4 257 HIS ( 79-) A 2 ND1 Acc, Acc-alt, Pen= 6.70 0.16 0.40 257 HIS ( 79-) A 2 NE2 Acc, Acc-alt, Pen= 8.88 9.66 0.40 The FLIP penalty for 257 HIS ( 79-) A 2 was set to 0.4 317 HIS ( 139-) A 2 ND1 Acc, Acc-alt, Pen= 0.00 0.16 0.60 317 HIS ( 139-) A 2 NE2 Acc, Acc-alt, Pen= 3.90 1.40 0.60 The FLIP penalty for 317 HIS ( 139-) A 2 was set to 0.6 345 HIS ( 167-) A 2 ND1 Acc, Acc-alt, Pen= 3.58 3.90 0.40 345 HIS ( 167-) A 2 NE2 Acc, Acc-alt, Pen= 9.66 8.88 0.40 The FLIP penalty for 345 HIS ( 167-) A 2 was set to 0.4 388 HIS ( 210-) A 2 ND1 Acc, Acc-alt, Pen= 6.08 5.46 0.40 388 HIS ( 210-) A 2 NE2 Acc, Acc-alt, Pen= 7.64 5.30 0.40 The FLIP penalty for 388 HIS ( 210-) A 2 was set to 0.4 458 HIS ( 79-) A 3 ND1 Acc, Acc-alt, Pen= 5.14 2.81 0.40 458 HIS ( 79-) A 3 NE2 Acc, Acc-alt, Pen= 0.62 2.65 0.40 The FLIP penalty for 458 HIS ( 79-) A 3 was set to 0.4 518 HIS ( 139-) A 3 ND1 Acc, Acc-alt, Pen= 0.16 0.16 0.40 518 HIS ( 139-) A 3 NE2 Acc, Acc-alt, Pen= 2.18 4.52 0.40 The FLIP penalty for 518 HIS ( 139-) A 3 was set to 0.4 546 HIS ( 167-) A 3 ND1 Acc, Acc-alt, Pen= 5.14 5.61 0.40 546 HIS ( 167-) A 3 NE2 Acc, Acc-alt, Pen= 9.35 8.73 0.40 The FLIP penalty for 546 HIS ( 167-) A 3 was set to 0.4 589 HIS ( 210-) A 3 ND1 Acc, Acc-alt, Pen= 6.08 1.71 0.40 589 HIS ( 210-) A 3 NE2 Acc, Acc-alt, Pen= 4.52 7.01 0.40 The FLIP penalty for 589 HIS ( 210-) A 3 was set to 0.4 659 HIS ( 79-) A 4 ND1 Acc, Acc-alt, Pen= 7.95 0.00 0.20 659 HIS ( 79-) A 4 NE2 Acc, Acc-alt, Pen= 0.78 7.48 0.20 The FLIP penalty for 659 HIS ( 79-) A 4 was set to 0.2 719 HIS ( 139-) A 4 ND1 Acc, Acc-alt, Pen= 2.49 0.00 0.20 719 HIS ( 139-) A 4 NE2 Acc, Acc-alt, Pen= 0.62 0.16 0.20 The FLIP penalty for 719 HIS ( 139-) A 4 was set to 0.2 747 HIS ( 167-) A 4 ND1 Acc, Acc-alt, Pen= 1.87 0.00 0.20 747 HIS ( 167-) A 4 NE2 Acc, Acc-alt, Pen= 4.52 1.87 0.20 The FLIP penalty for 747 HIS ( 167-) A 4 was set to 0.2 790 HIS ( 210-) A 4 ND1 Acc, Acc-alt, Pen= 8.26 5.30 0.40 790 HIS ( 210-) A 4 NE2 Acc, Acc-alt, Pen= 8.26 10.13 0.40 The FLIP penalty for 790 HIS ( 210-) A 4 was set to 0.4 860 HIS ( 79-) A 5 ND1 Acc, Acc-alt, Pen= 0.31 5.92 0.40 860 HIS ( 79-) A 5 NE2 Acc, Acc-alt, Pen= 10.29 10.29 0.40 The FLIP penalty for 860 HIS ( 79-) A 5 was set to 0.4 920 HIS ( 139-) A 5 ND1 Acc, Acc-alt, Pen= 0.00 4.05 0.60 920 HIS ( 139-) A 5 NE2 Acc, Acc-alt, Pen= 1.09 2.65 0.60 The FLIP penalty for 920 HIS ( 139-) A 5 was set to 0.6 948 HIS ( 167-) A 5 ND1 Acc, Acc-alt, Pen= 4.21 3.43 0.40 948 HIS ( 167-) A 5 NE2 Acc, Acc-alt, Pen= 10.60 10.13 0.40 The FLIP penalty for 948 HIS ( 167-) A 5 was set to 0.4 991 HIS ( 210-) A 5 ND1 Acc, Acc-alt, Pen= 4.36 3.12 0.40 991 HIS ( 210-) A 5 NE2 Acc, Acc-alt, Pen= 8.26 4.05 0.40 The FLIP penalty for 991 HIS ( 210-) A 5 was set to 0.4 1061 HIS ( 79-) A 6 ND1 Acc, Acc-alt, Pen= 3.90 0.47 0.40 1061 HIS ( 79-) A 6 NE2 Acc, Acc-alt, Pen= 9.98 9.66 0.40 The FLIP penalty for 1061 HIS ( 79-) A 6 was set to 0.4 1121 HIS ( 139-) A 6 ND1 Acc, Acc-alt, Pen= 2.18 0.00 0.20 1121 HIS ( 139-) A 6 NE2 Acc, Acc-alt, Pen= 1.40 0.16 0.20 The FLIP penalty for 1121 HIS ( 139-) A 6 was set to 0.2 1149 HIS ( 167-) A 6 ND1 Acc, Acc-alt, Pen= 6.23 3.74 0.40 1149 HIS ( 167-) A 6 NE2 Acc, Acc-alt, Pen= 0.16 5.30 0.40 The FLIP penalty for 1149 HIS ( 167-) A 6 was set to 0.4 1192 HIS ( 210-) A 6 ND1 Acc, Acc-alt, Pen= 1.56 0.00 0.20 1192 HIS ( 210-) A 6 NE2 Acc, Acc-alt, Pen= 9.20 9.82 0.20 The FLIP penalty for 1192 HIS ( 210-) A 6 was set to 0.2 1262 HIS ( 79-) A 7 ND1 Acc, Acc-alt, Pen= 3.43 2.96 0.40 1262 HIS ( 79-) A 7 NE2 Acc, Acc-alt, Pen= 7.79 10.13 0.40 The FLIP penalty for 1262 HIS ( 79-) A 7 was set to 0.4 1322 HIS ( 139-) A 7 ND1 Acc, Acc-alt, Pen= 1.40 0.47 0.40 1322 HIS ( 139-) A 7 NE2 Acc, Acc-alt, Pen= 0.31 0.62 0.40 The FLIP penalty for 1322 HIS ( 139-) A 7 was set to 0.4 1350 HIS ( 167-) A 7 ND1 Acc, Acc-alt, Pen= 3.12 3.90 0.40 1350 HIS ( 167-) A 7 NE2 Acc, Acc-alt, Pen= 8.73 9.51 0.40 The FLIP penalty for 1350 HIS ( 167-) A 7 was set to 0.4 1393 HIS ( 210-) A 7 ND1 Acc, Acc-alt, Pen= 5.92 0.16 0.40 1393 HIS ( 210-) A 7 NE2 Acc, Acc-alt, Pen= 2.65 1.25 0.40 The FLIP penalty for 1393 HIS ( 210-) A 7 was set to 0.4 1463 HIS ( 79-) A 8 ND1 Acc, Acc-alt, Pen= 7.01 0.00 0.20 1463 HIS ( 79-) A 8 NE2 Acc, Acc-alt, Pen= 4.05 7.95 0.20 The FLIP penalty for 1463 HIS ( 79-) A 8 was set to 0.2 1523 HIS ( 139-) A 8 ND1 Acc, Acc-alt, Pen= 2.03 0.00 0.20 1523 HIS ( 139-) A 8 NE2 Acc, Acc-alt, Pen= 0.00 0.78 0.40 The FLIP penalty for 1523 HIS ( 139-) A 8 was set to 0.4 1551 HIS ( 167-) A 8 ND1 Acc, Acc-alt, Pen= 4.52 5.14 0.40 1551 HIS ( 167-) A 8 NE2 Acc, Acc-alt, Pen= 8.57 5.46 0.40 The FLIP penalty for 1551 HIS ( 167-) A 8 was set to 0.4 1594 HIS ( 210-) A 8 ND1 Acc, Acc-alt, Pen= 5.61 4.99 0.40 1594 HIS ( 210-) A 8 NE2 Acc, Acc-alt, Pen= 6.55 9.35 0.40 The FLIP penalty for 1594 HIS ( 210-) A 8 was set to 0.4 1664 HIS ( 79-) A 9 ND1 Acc, Acc-alt, Pen= 0.00 5.77 0.60 1664 HIS ( 79-) A 9 NE2 Acc, Acc-alt, Pen= 7.01 2.34 0.60 The FLIP penalty for 1664 HIS ( 79-) A 9 was set to 0.6 1724 HIS ( 139-) A 9 ND1 Acc, Acc-alt, Pen= 0.00 0.31 0.60 1724 HIS ( 139-) A 9 NE2 Acc, Acc-alt, Pen= 0.31 0.00 0.40 The FLIP penalty for 1724 HIS ( 139-) A 9 was set to 0.4 1752 HIS ( 167-) A 9 ND1 Acc, Acc-alt, Pen= 0.78 0.00 0.20 1752 HIS ( 167-) A 9 NE2 Acc, Acc-alt, Pen= 0.47 4.83 0.20 The FLIP penalty for 1752 HIS ( 167-) A 9 was set to 0.2 1795 HIS ( 210-) A 9 ND1 Acc, Acc-alt, Pen= 0.16 7.17 0.40 1795 HIS ( 210-) A 9 NE2 Acc, Acc-alt, Pen= 6.70 1.71 0.40 The FLIP penalty for 1795 HIS ( 210-) A 9 was set to 0.4 1865 HIS ( 79-) A 10 ND1 Acc, Acc-alt, Pen= 3.90 0.94 0.40 1865 HIS ( 79-) A 10 NE2 Acc, Acc-alt, Pen= 7.33 9.82 0.40 The FLIP penalty for 1865 HIS ( 79-) A 10 was set to 0.4 1925 HIS ( 139-) A 10 ND1 Acc, Acc-alt, Pen= 1.56 0.31 0.40 1925 HIS ( 139-) A 10 NE2 Acc, Acc-alt, Pen= 0.16 0.00 0.20 The FLIP penalty for 1925 HIS ( 139-) A 10 was set to 0.2 1953 HIS ( 167-) A 10 ND1 Acc, Acc-alt, Pen= 4.21 5.30 0.40 1953 HIS ( 167-) A 10 NE2 Acc, Acc-alt, Pen= 7.33 7.01 0.40 The FLIP penalty for 1953 HIS ( 167-) A 10 was set to 0.4 1996 HIS ( 210-) A 10 ND1 Acc, Acc-alt, Pen= 5.77 1.71 0.40 1996 HIS ( 210-) A 10 NE2 Acc, Acc-alt, Pen= 4.05 7.95 0.40 The FLIP penalty for 1996 HIS ( 210-) A 10 was set to 0.4 Number of positive ions : 0 Finding possible acceptors for all donors... Total number of potential acceptors: 1816 Locating affected donors for all ambiguities... Number of donors affected by ambiguities: 401 Initializing group penalty for all donors 3360 DBG> Total flip penalty: 0.000 Fraction of hydrogen network done : 0.000 Fraction of hydrogen network done : 0.002 Fraction of hydrogen network done : 0.002 Fraction of hydrogen network done : 0.003 Fraction of hydrogen network done : 0.005 Fraction of hydrogen network done : 0.005 Fraction of hydrogen network done : 0.006 Fraction of hydrogen network done : 0.009 Fraction of hydrogen network done : 0.009 Fraction of hydrogen network done : 0.010 Fraction of hydrogen network done : 0.011 Fraction of hydrogen network done : 0.013 Fraction of hydrogen network done : 0.014 Fraction of hydrogen network done : 0.020 Fraction of hydrogen network done : 0.022 Fraction of hydrogen network done : 0.024 Fraction of hydrogen network done : 0.025 Fraction of hydrogen network done : 0.026 Fraction of hydrogen network done : 0.032 Fraction of hydrogen network done : 0.033 Fraction of hydrogen network done : 0.034 Fraction of hydrogen network done : 0.037 Fraction of hydrogen network done : 0.037 Fraction of hydrogen network done : 0.039 Fraction of hydrogen network done : 0.039 Fraction of hydrogen network done : 0.041 Fraction of hydrogen network done : 0.042 Fraction of hydrogen network done : 0.042 Fraction of hydrogen network done : 0.046 Fraction of hydrogen network done : 0.047 Fraction of hydrogen network done : 0.050 Fraction of hydrogen network done : 0.052 Fraction of hydrogen network done : 0.056 Fraction of hydrogen network done : 0.057 Fraction of hydrogen network done : 0.057 Fraction of hydrogen network done : 0.059 Fraction of hydrogen network done : 0.060 Fraction of hydrogen network done : 0.060 Fraction of hydrogen network done : 0.063 Fraction of hydrogen network done : 0.066 Fraction of hydrogen network done : 0.066 Fraction of hydrogen network done : 0.068 Fraction of hydrogen network done : 0.068 Fraction of hydrogen network done : 0.072 Fraction of hydrogen network done : 0.072 Fraction of hydrogen network done : 0.073 Fraction of hydrogen network done : 0.074 Fraction of hydrogen network done : 0.075 Fraction of hydrogen network done : 0.076 Fraction of hydrogen network done : 0.077 Fraction of hydrogen network done : 0.078 Fraction of hydrogen network done : 0.079 Fraction of hydrogen network done : 0.079 Fraction of hydrogen network done : 0.080 Fraction of hydrogen network done : 0.082 Fraction of hydrogen network done : 0.083 Fraction of hydrogen network done : 0.084 Fraction of hydrogen network done : 0.085 Fraction of hydrogen network done : 0.087 Fraction of hydrogen network done : 0.093 Fraction of hydrogen network done : 0.095 Fraction of hydrogen network done : 0.095 Fraction of hydrogen network done : 0.097 Fraction of hydrogen network done : 0.097 Fraction of hydrogen network done : 0.099 Fraction of hydrogen network done : 0.100 Fraction of hydrogen network done : 0.101 Fraction of hydrogen network done : 0.103 Fraction of hydrogen network done : 0.104 Fraction of hydrogen network done : 0.105 Fraction of hydrogen network done : 0.106 Fraction of hydrogen network done : 0.106 Fraction of hydrogen network done : 0.108 Fraction of hydrogen network done : 0.109 Fraction of hydrogen network done : 0.109 Fraction of hydrogen network done : 0.111 Fraction of hydrogen network done : 0.112 Fraction of hydrogen network done : 0.112 Fraction of hydrogen network done : 0.117 Fraction of hydrogen network done : 0.117 Fraction of hydrogen network done : 0.118 Fraction of hydrogen network done : 0.120 Fraction of hydrogen network done : 0.123 Fraction of hydrogen network done : 0.123 Fraction of hydrogen network done : 0.124 Fraction of hydrogen network done : 0.124 Fraction of hydrogen network done : 0.125 Fraction of hydrogen network done : 0.126 Fraction of hydrogen network done : 0.129 Fraction of hydrogen network done : 0.130 Fraction of hydrogen network done : 0.130 Fraction of hydrogen network done : 0.132 Fraction of hydrogen network done : 0.132 Fraction of hydrogen network done : 0.135 Fraction of hydrogen network done : 0.140 Fraction of hydrogen network done : 0.140 Fraction of hydrogen network done : 0.141 Fraction of hydrogen network done : 0.142 Fraction of hydrogen network done : 0.145 Fraction of hydrogen network done : 0.148 Fraction of hydrogen network done : 0.152 Fraction of hydrogen network done : 0.153 Fraction of hydrogen network done : 0.154 Fraction of hydrogen network done : 0.158 Fraction of hydrogen network done : 0.161 Fraction of hydrogen network done : 0.162 Fraction of hydrogen network done : 0.163 Fraction of hydrogen network done : 0.164 Fraction of hydrogen network done : 0.165 Fraction of hydrogen network done : 0.168 Fraction of hydrogen network done : 0.170 Fraction of hydrogen network done : 0.172 Fraction of hydrogen network done : 0.173 Fraction of hydrogen network done : 0.176 Fraction of hydrogen network done : 0.179 Fraction of hydrogen network done : 0.182 Fraction of hydrogen network done : 0.183 Fraction of hydrogen network done : 0.185 Fraction of hydrogen network done : 0.188 Fraction of hydrogen network done : 0.189 Fraction of hydrogen network done : 0.192 Fraction of hydrogen network done : 0.195 Fraction of hydrogen network done : 0.198 Fraction of hydrogen network done : 0.201 Fraction of hydrogen network done : 0.204 Fraction of hydrogen network done : 0.205 Fraction of hydrogen network done : 0.206 Fraction of hydrogen network done : 0.207 Fraction of hydrogen network done : 0.208 Fraction of hydrogen network done : 0.210 Fraction of hydrogen network done : 0.212 Fraction of hydrogen network done : 0.213 Fraction of hydrogen network done : 0.216 Fraction of hydrogen network done : 0.219 Fraction of hydrogen network done : 0.222 Fraction of hydrogen network done : 0.223 Fraction of hydrogen network done : 0.224 Fraction of hydrogen network done : 0.227 Fraction of hydrogen network done : 0.229 Fraction of hydrogen network done : 0.230 Fraction of hydrogen network done : 0.231 Fraction of hydrogen network done : 0.236 Fraction of hydrogen network done : 0.239 Fraction of hydrogen network done : 0.242 Fraction of hydrogen network done : 0.243 Fraction of hydrogen network done : 0.244 Fraction of hydrogen network done : 0.247 Fraction of hydrogen network done : 0.250 Fraction of hydrogen network done : 0.251 Fraction of hydrogen network done : 0.252 Fraction of hydrogen network done : 0.253 Fraction of hydrogen network done : 0.255 Fraction of hydrogen network done : 0.257 Fraction of hydrogen network done : 0.259 Fraction of hydrogen network done : 0.262 Fraction of hydrogen network done : 0.263 Fraction of hydrogen network done : 0.264 Fraction of hydrogen network done : 0.267 Fraction of hydrogen network done : 0.268 Fraction of hydrogen network done : 0.271 Fraction of hydrogen network done : 0.274 Fraction of hydrogen network done : 0.275 Fraction of hydrogen network done : 0.277 Fraction of hydrogen network done : 0.280 Fraction of hydrogen network done : 0.281 Fraction of hydrogen network done : 0.282 Fraction of hydrogen network done : 0.285 Fraction of hydrogen network done : 0.288 Fraction of hydrogen network done : 0.289 Fraction of hydrogen network done : 0.292 Fraction of hydrogen network done : 0.294 Fraction of hydrogen network done : 0.295 Fraction of hydrogen network done : 0.297 Fraction of hydrogen network done : 0.300 Fraction of hydrogen network done : 0.301 Fraction of hydrogen network done : 0.302 Fraction of hydrogen network done : 0.305 Fraction of hydrogen network done : 0.306 Fraction of hydrogen network done : 0.307 Fraction of hydrogen network done : 0.313 Fraction of hydrogen network done : 0.317 Fraction of hydrogen network done : 0.319 Fraction of hydrogen network done : 0.323 Fraction of hydrogen network done : 0.325 Fraction of hydrogen network done : 0.328 Fraction of hydrogen network done : 0.329 Fraction of hydrogen network done : 0.330 Fraction of hydrogen network done : 0.331 Fraction of hydrogen network done : 0.332 Fraction of hydrogen network done : 0.333 Fraction of hydrogen network done : 0.337 Fraction of hydrogen network done : 0.340 Fraction of hydrogen network done : 0.341 Fraction of hydrogen network done : 0.347 Fraction of hydrogen network done : 0.349 Fraction of hydrogen network done : 0.350 Fraction of hydrogen network done : 0.351 Fraction of hydrogen network done : 0.353 Fraction of hydrogen network done : 0.354 Fraction of hydrogen network done : 0.356 Fraction of hydrogen network done : 0.357 Fraction of hydrogen network done : 0.360 Fraction of hydrogen network done : 0.361 Fraction of hydrogen network done : 0.362 Fraction of hydrogen network done : 0.368 Fraction of hydrogen network done : 0.371 Fraction of hydrogen network done : 0.373 Fraction of hydrogen network done : 0.376 Fraction of hydrogen network done : 0.377 Fraction of hydrogen network done : 0.379 Fraction of hydrogen network done : 0.380 Fraction of hydrogen network done : 0.383 Fraction of hydrogen network done : 0.384 Fraction of hydrogen network done : 0.387 Fraction of hydrogen network done : 0.388 Fraction of hydrogen network done : 0.392 Fraction of hydrogen network done : 0.395 Fraction of hydrogen network done : 0.397 Fraction of hydrogen network done : 0.401 Fraction of hydrogen network done : 0.404 Fraction of hydrogen network done : 0.407 Fraction of hydrogen network done : 0.408 Fraction of hydrogen network done : 0.409 Fraction of hydrogen network done : 0.410 Fraction of hydrogen network done : 0.413 Fraction of hydrogen network done : 0.416 Fraction of hydrogen network done : 0.417 Fraction of hydrogen network done : 0.418 Fraction of hydrogen network done : 0.419 Fraction of hydrogen network done : 0.423 Fraction of hydrogen network done : 0.424 Fraction of hydrogen network done : 0.426 Fraction of hydrogen network done : 0.428 Fraction of hydrogen network done : 0.431 Fraction of hydrogen network done : 0.432 Fraction of hydrogen network done : 0.440 Fraction of hydrogen network done : 0.441 Fraction of hydrogen network done : 0.444 Fraction of hydrogen network done : 0.447 Fraction of hydrogen network done : 0.450 Fraction of hydrogen network done : 0.451 Fraction of hydrogen network done : 0.454 Fraction of hydrogen network done : 0.456 Fraction of hydrogen network done : 0.458 Fraction of hydrogen network done : 0.459 Fraction of hydrogen network done : 0.460 Fraction of hydrogen network done : 0.461 Fraction of hydrogen network done : 0.463 Fraction of hydrogen network done : 0.465 Fraction of hydrogen network done : 0.468 Fraction of hydrogen network done : 0.469 Fraction of hydrogen network done : 0.472 Fraction of hydrogen network done : 0.475 Fraction of hydrogen network done : 0.476 Fraction of hydrogen network done : 0.479 Fraction of hydrogen network done : 0.481 Fraction of hydrogen network done : 0.482 Fraction of hydrogen network done : 0.483 Fraction of hydrogen network done : 0.486 Fraction of hydrogen network done : 0.487 Fraction of hydrogen network done : 0.488 Fraction of hydrogen network done : 0.491 Fraction of hydrogen network done : 0.494 Fraction of hydrogen network done : 0.497 Fraction of hydrogen network done : 0.498 Fraction of hydrogen network done : 0.499 Fraction of hydrogen network done : 0.500 Fraction of hydrogen network done : 0.503 Fraction of hydrogen network done : 0.505 Fraction of hydrogen network done : 0.508 Fraction of hydrogen network done : 0.509 Fraction of hydrogen network done : 0.510 Fraction of hydrogen network done : 0.511 Fraction of hydrogen network done : 0.512 Fraction of hydrogen network done : 0.513 Fraction of hydrogen network done : 0.515 Fraction of hydrogen network done : 0.517 Fraction of hydrogen network done : 0.520 Fraction of hydrogen network done : 0.522 Fraction of hydrogen network done : 0.523 Fraction of hydrogen network done : 0.526 Fraction of hydrogen network done : 0.529 Fraction of hydrogen network done : 0.530 Fraction of hydrogen network done : 0.532 Fraction of hydrogen network done : 0.533 Fraction of hydrogen network done : 0.536 Fraction of hydrogen network done : 0.539 Fraction of hydrogen network done : 0.542 Fraction of hydrogen network done : 0.543 Fraction of hydrogen network done : 0.546 Fraction of hydrogen network done : 0.547 Fraction of hydrogen network done : 0.549 Fraction of hydrogen network done : 0.550 Fraction of hydrogen network done : 0.551 Fraction of hydrogen network done : 0.552 Fraction of hydrogen network done : 0.554 Fraction of hydrogen network done : 0.555 Fraction of hydrogen network done : 0.556 Fraction of hydrogen network done : 0.559 Fraction of hydrogen network done : 0.561 Fraction of hydrogen network done : 0.562 Fraction of hydrogen network done : 0.563 Fraction of hydrogen network done : 0.566 Fraction of hydrogen network done : 0.567 Fraction of hydrogen network done : 0.568 Fraction of hydrogen network done : 0.571 Fraction of hydrogen network done : 0.572 Fraction of hydrogen network done : 0.573 Fraction of hydrogen network done : 0.582 Fraction of hydrogen network done : 0.584 Fraction of hydrogen network done : 0.587 Fraction of hydrogen network done : 0.590 Fraction of hydrogen network done : 0.591 Fraction of hydrogen network done : 0.592 Fraction of hydrogen network done : 0.593 Fraction of hydrogen network done : 0.596 Fraction of hydrogen network done : 0.599 Fraction of hydrogen network done : 0.600 Fraction of hydrogen network done : 0.601 Fraction of hydrogen network done : 0.602 Fraction of hydrogen network done : 0.605 Fraction of hydrogen network done : 0.606 Fraction of hydrogen network done : 0.607 Fraction of hydrogen network done : 0.608 Fraction of hydrogen network done : 0.610 Fraction of hydrogen network done : 0.614 Fraction of hydrogen network done : 0.615 Fraction of hydrogen network done : 0.618 Fraction of hydrogen network done : 0.619 Fraction of hydrogen network done : 0.622 Fraction of hydrogen network done : 0.625 Fraction of hydrogen network done : 0.626 Fraction of hydrogen network done : 0.627 Fraction of hydrogen network done : 0.628 Fraction of hydrogen network done : 0.629 Fraction of hydrogen network done : 0.632 Fraction of hydrogen network done : 0.635 Fraction of hydrogen network done : 0.638 Fraction of hydrogen network done : 0.639 Fraction of hydrogen network done : 0.641 Fraction of hydrogen network done : 0.642 Fraction of hydrogen network done : 0.645 Fraction of hydrogen network done : 0.648 Fraction of hydrogen network done : 0.649 Fraction of hydrogen network done : 0.652 Fraction of hydrogen network done : 0.655 Fraction of hydrogen network done : 0.659 Fraction of hydrogen network done : 0.660 Fraction of hydrogen network done : 0.662 Fraction of hydrogen network done : 0.665 Fraction of hydrogen network done : 0.666 Fraction of hydrogen network done : 0.667 Fraction of hydrogen network done : 0.668 Fraction of hydrogen network done : 0.674 Fraction of hydrogen network done : 0.677 Fraction of hydrogen network done : 0.678 Fraction of hydrogen network done : 0.679 Fraction of hydrogen network done : 0.680 Fraction of hydrogen network done : 0.681 Fraction of hydrogen network done : 0.684 Fraction of hydrogen network done : 0.685 Fraction of hydrogen network done : 0.688 Fraction of hydrogen network done : 0.689 Fraction of hydrogen network done : 0.691 Fraction of hydrogen network done : 0.693 Fraction of hydrogen network done : 0.696 Fraction of hydrogen network done : 0.697 Fraction of hydrogen network done : 0.700 Fraction of hydrogen network done : 0.703 Fraction of hydrogen network done : 0.704 Fraction of hydrogen network done : 0.709 Fraction of hydrogen network done : 0.712 Fraction of hydrogen network done : 0.715 Fraction of hydrogen network done : 0.716 Fraction of hydrogen network done : 0.717 Fraction of hydrogen network done : 0.718 Fraction of hydrogen network done : 0.719 Fraction of hydrogen network done : 0.725 Fraction of hydrogen network done : 0.727 Fraction of hydrogen network done : 0.728 Fraction of hydrogen network done : 0.731 Fraction of hydrogen network done : 0.734 Fraction of hydrogen network done : 0.737 Fraction of hydrogen network done : 0.738 Fraction of hydrogen network done : 0.741 Fraction of hydrogen network done : 0.742 Fraction of hydrogen network done : 0.743 Fraction of hydrogen network done : 0.745 Fraction of hydrogen network done : 0.746 Fraction of hydrogen network done : 0.748 Fraction of hydrogen network done : 0.750 Fraction of hydrogen network done : 0.753 Fraction of hydrogen network done : 0.756 Fraction of hydrogen network done : 0.757 Fraction of hydrogen network done : 0.758 Fraction of hydrogen network done : 0.759 Fraction of hydrogen network done : 0.762 Fraction of hydrogen network done : 0.765 Fraction of hydrogen network done : 0.766 Fraction of hydrogen network done : 0.767 Fraction of hydrogen network done : 0.768 Fraction of hydrogen network done : 0.769 Fraction of hydrogen network done : 0.770 Fraction of hydrogen network done : 0.771 Fraction of hydrogen network done : 0.774 Fraction of hydrogen network done : 0.777 Fraction of hydrogen network done : 0.778 Fraction of hydrogen network done : 0.780 Fraction of hydrogen network done : 0.781 Fraction of hydrogen network done : 0.784 Fraction of hydrogen network done : 0.787 Fraction of hydrogen network done : 0.788 Fraction of hydrogen network done : 0.794 Fraction of hydrogen network done : 0.796 Fraction of hydrogen network done : 0.800 Fraction of hydrogen network done : 0.803 Fraction of hydrogen network done : 0.805 Fraction of hydrogen network done : 0.806 Fraction of hydrogen network done : 0.809 Fraction of hydrogen network done : 0.810 Fraction of hydrogen network done : 0.811 Fraction of hydrogen network done : 0.812 Fraction of hydrogen network done : 0.813 Fraction of hydrogen network done : 0.816 Fraction of hydrogen network done : 0.817 Fraction of hydrogen network done : 0.820 Fraction of hydrogen network done : 0.822 Fraction of hydrogen network done : 0.825 Fraction of hydrogen network done : 0.826 Fraction of hydrogen network done : 0.827 Fraction of hydrogen network done : 0.828 Fraction of hydrogen network done : 0.829 Fraction of hydrogen network done : 0.832 Fraction of hydrogen network done : 0.833 Fraction of hydrogen network done : 0.834 Fraction of hydrogen network done : 0.837 Fraction of hydrogen network done : 0.840 Fraction of hydrogen network done : 0.842 Fraction of hydrogen network done : 0.845 Fraction of hydrogen network done : 0.846 Fraction of hydrogen network done : 0.847 Fraction of hydrogen network done : 0.848 Fraction of hydrogen network done : 0.851 Fraction of hydrogen network done : 0.854 Fraction of hydrogen network done : 0.855 Fraction of hydrogen network done : 0.856 Fraction of hydrogen network done : 0.857 Fraction of hydrogen network done : 0.858 Fraction of hydrogen network done : 0.859 Fraction of hydrogen network done : 0.862 Fraction of hydrogen network done : 0.863 Fraction of hydrogen network done : 0.866 Fraction of hydrogen network done : 0.869 Fraction of hydrogen network done : 0.871 Fraction of hydrogen network done : 0.873 Fraction of hydrogen network done : 0.877 Fraction of hydrogen network done : 0.878 Fraction of hydrogen network done : 0.881 Fraction of hydrogen network done : 0.884 Fraction of hydrogen network done : 0.887 Fraction of hydrogen network done : 0.888 Fraction of hydrogen network done : 0.890 Fraction of hydrogen network done : 0.891 Fraction of hydrogen network done : 0.894 Fraction of hydrogen network done : 0.895 Fraction of hydrogen network done : 0.896 Fraction of hydrogen network done : 0.897 Fraction of hydrogen network done : 0.898 Fraction of hydrogen network done : 0.900 Fraction of hydrogen network done : 0.902 Fraction of hydrogen network done : 0.905 Fraction of hydrogen network done : 0.906 Fraction of hydrogen network done : 0.908 Fraction of hydrogen network done : 0.909 Fraction of hydrogen network done : 0.910 Fraction of hydrogen network done : 0.911 Fraction of hydrogen network done : 0.914 Fraction of hydrogen network done : 0.916 Fraction of hydrogen network done : 0.917 Fraction of hydrogen network done : 0.923 Fraction of hydrogen network done : 0.928 Fraction of hydrogen network done : 0.932 Fraction of hydrogen network done : 0.933 Fraction of hydrogen network done : 0.934 Fraction of hydrogen network done : 0.937 Fraction of hydrogen network done : 0.940 Fraction of hydrogen network done : 0.941 Fraction of hydrogen network done : 0.942 Fraction of hydrogen network done : 0.943 Fraction of hydrogen network done : 0.944 Fraction of hydrogen network done : 0.947 Fraction of hydrogen network done : 0.950 Fraction of hydrogen network done : 0.955 Fraction of hydrogen network done : 0.960 Fraction of hydrogen network done : 0.961 Fraction of hydrogen network done : 0.964 Fraction of hydrogen network done : 0.966 Fraction of hydrogen network done : 0.967 Fraction of hydrogen network done : 0.970 Fraction of hydrogen network done : 0.971 Fraction of hydrogen network done : 0.972 Fraction of hydrogen network done : 0.973 Fraction of hydrogen network done : 0.976 Fraction of hydrogen network done : 0.977 Fraction of hydrogen network done : 0.980 Fraction of hydrogen network done : 0.983 Fraction of hydrogen network done : 0.984 Fraction of hydrogen network done : 0.986 Fraction of hydrogen network done : 0.989 Fraction of hydrogen network done : 0.990 Fraction of hydrogen network done : 0.992 Fraction of hydrogen network done : 0.993 Fraction of hydrogen network done : 0.994 Fraction of hydrogen network done : 0.997 Fraction of hydrogen network done : 1.000 Total log10 N solved by Cutting.....: 31.972 Total log10 N solved by Treshold Acc: 4.669 Total log10 N solved by Brute Force.: 526.764 Of these only TA is a heuristic method. Total number of positions evaluated 47961 # 120 # Error: HIS, ASN, GLN side chain flips Listed here are Histidine, Asparagine or Glutamine residues for which the orientation determined from hydrogen bonding analysis are different from the assignment given in the input. Either they could form energetically more favourable hydrogen bonds if the terminal group was rotated by 180 degrees, or there is no assignment in the input file (atom type 'A') but an assignment could be made. Be aware, though, that if the topology could not be determined for one or more ligands, then this option will make errors. 116 HIS ( 139-) A 1 346 GLN ( 168-) A 2 348 GLN ( 170-) A 2 447 GLN ( 68-) A 3 476 GLN ( 97-) A 3 686 GLN ( 106-) A 4 691 ASN ( 111-) A 4 791 ASN ( 211-) A 4 853 ASN ( 72-) A 5 933 ASN ( 152-) A 5 941 ASN ( 160-) A 5 1108 GLN ( 126-) A 6 1193 ASN ( 211-) A 6 1280 GLN ( 97-) A 7 1745 ASN ( 160-) A 9 1845 GLN ( 59-) A 10 1873 GLN ( 87-) A 10 1892 GLN ( 106-) A 10 # 121 # Note: Histidine type assignments For all complete HIS residues in the structure a tentative assignment to HIS-D (protonated on ND1), HIS-E (protonated on NE2), or HIS-H (protonated on both ND1 and NE2, positively charged) is made based on the hydrogen bond network. A second assignment is made based on which of the Engh and Huber [REF] histidine geometries fits best to the structure. In the table below all normal histidine residues are listed. The assignment based on the geometry of the residue is listed first, together with the RMS Z-score for the fit to the Engh and Huber parameters. For all residues where the H-bond assignment is different, the assignment is listed in the last columns, together with its RMS Z-score to the Engh and Huber parameters. As always, the RMS Z-scores should be close to 1.0 if the residues were restrained to the Engh and Huber parameters during refinement. Please note that because the differences between the geometries of the different types are small it is possible that the geometric assignment given here does not correspond to the type used in refinement. This is especially true if the RMS Z-scores are much higher than 1.0. If the two assignments differ, or the `geometry' RMS Z-score is high, it is advisable to verify the hydrogen bond assignment, check the HIS type used during the refinement and possibly adjust it. 56 HIS ( 79-) A 1 HIS-D 0.98 116 HIS ( 139-) A 1 HIS-D 1.00 HIS-E 1.32 144 HIS ( 167-) A 1 HIS-D 1.00 HIS-E 1.33 187 HIS ( 210-) A 1 HIS-D 0.96 257 HIS ( 79-) A 2 HIS-D 1.02 317 HIS ( 139-) A 2 HIS-D 0.97 HIS-E 1.31 345 HIS ( 167-) A 2 HIS-D 0.95 HIS-E 1.28 388 HIS ( 210-) A 2 HIS-D 0.95 HIS-E 1.28 458 HIS ( 79-) A 3 HIS-D 0.98 HIS-E 1.30 518 HIS ( 139-) A 3 HIS-D 0.98 HIS-E 1.31 546 HIS ( 167-) A 3 HIS-D 1.02 HIS-E 1.32 589 HIS ( 210-) A 3 HIS-D 0.97 HIS-E 1.30 659 HIS ( 79-) A 4 HIS-D 1.02 HIS-E 1.32 719 HIS ( 139-) A 4 HIS-D 0.97 HIS-H 1.68 747 HIS ( 167-) A 4 HIS-D 0.97 HIS-E 1.28 790 HIS ( 210-) A 4 HIS-D 1.00 HIS-E 1.33 860 HIS ( 79-) A 5 HIS-D 0.95 HIS-E 1.33 920 HIS ( 139-) A 5 HIS-D 1.03 HIS-E 1.32 948 HIS ( 167-) A 5 HIS-D 1.00 HIS-E 1.31 991 HIS ( 210-) A 5 HIS-D 1.02 HIS-E 1.29 1061 HIS ( 79-) A 6 HIS-D 0.98 HIS-E 1.29 1121 HIS ( 139-) A 6 HIS-D 0.96 1149 HIS ( 167-) A 6 HIS-D 0.99 HIS-E 1.33 1192 HIS ( 210-) A 6 HIS-D 0.98 HIS-E 1.31 1262 HIS ( 79-) A 7 HIS-D 0.98 HIS-E 1.29 1322 HIS ( 139-) A 7 HIS-D 0.98 HIS-E 1.31 1350 HIS ( 167-) A 7 HIS-D 0.97 HIS-E 1.27 1393 HIS ( 210-) A 7 HIS-D 0.99 HIS-E 1.28 1463 HIS ( 79-) A 8 HIS-D 0.98 HIS-E 1.30 1523 HIS ( 139-) A 8 HIS-D 0.98 HIS-E 1.30 1551 HIS ( 167-) A 8 HIS-D 0.97 HIS-E 1.32 1594 HIS ( 210-) A 8 HIS-D 0.95 HIS-E 1.30 1664 HIS ( 79-) A 9 HIS-D 1.01 HIS-E 1.32 1724 HIS ( 139-) A 9 HIS-D 0.97 1752 HIS ( 167-) A 9 HIS-D 1.00 HIS-E 1.30 1795 HIS ( 210-) A 9 HIS-D 0.98 HIS-E 1.32 1865 HIS ( 79-) A 10 HIS-D 0.98 1925 HIS ( 139-) A 10 HIS-D 0.98 1953 HIS ( 167-) A 10 HIS-D 0.98 HIS-E 1.32 1996 HIS ( 210-) A 10 HIS-D 1.03 HIS-E 1.34 Unsatisfied donor : 6 LYS ( 29-) A 1 N Unsatisfied donor : 12 CYS ( 35-) A 1 N Unsatisfied donor : 18 PHE ( 41-) A 1 N Unsatisfied donor : 27 SER ( 50-) A 1 N Unsatisfied donor : 29 GLU ( 52-) A 1 N Unsatisfied donor : 37 TYR ( 60-) A 1 OH Unsatisfied donor : 46 PHE ( 69-) A 1 N Unsatisfied donor : 51 SER ( 74-) A 1 N Unsatisfied donor : 52 SER ( 75-) A 1 N Unsatisfied donor : 52 SER ( 75-) A 1 OG Unsatisfied donor : 53 GLU ( 76-) A 1 N Unsatisfied donor : 55 GLU ( 78-) A 1 N Unsatisfied donor : 59 GLN ( 82-) A 1 N Unsatisfied donor : 72 ILE ( 95-) A 1 N Unsatisfied donor : 73 ASP ( 96-) A 1 N Unsatisfied donor : 75 PHE ( 98-) A 1 N Unsatisfied donor : 82 ARG ( 105-) A 1 NH1 --Potential acceptor : 69 LYS ( 92-) A 1 O Unsatisfied donor : 85 VAL ( 108-) A 1 N Unsatisfied donor : 91 LEU ( 114-) A 1 N Unsatisfied donor : 97 ASP ( 120-) A 1 N Unsatisfied donor : 98 PHE ( 121-) A 1 N Unsatisfied donor : 100 THR ( 123-) A 1 N Unsatisfied donor : 113 VAL ( 136-) A 1 N Unsatisfied donor : 115 SER ( 138-) A 1 N --Potential acceptor : 115 SER ( 138-) A 1 OG Unsatisfied donor : 118 GLY ( 141-) A 1 N Unsatisfied donor : 133 ILE ( 156-) A 1 N Unsatisfied donor : 137 ASN ( 160-) A 1 N Unsatisfied donor : 140 LEU ( 163-) A 1 N Unsatisfied donor : 145 GLN ( 168-) A 1 NE2 --Potential acceptor : 12 CYS ( 35-) A 1 O --Potential acceptor : 116 HIS ( 139-) A 1 NE2 Unsatisfied donor : 169 ILE ( 192-) A 1 N Unsatisfied donor : 191 PHE ( 214-) A 1 N Unsatisfied donor : 205 GLU ( 27-) A 2 N Unsatisfied donor : 207 LYS ( 29-) A 2 N Unsatisfied donor : 215 ALA ( 37-) A 2 N Unsatisfied donor : 217 VAL ( 39-) A 2 N Unsatisfied donor : 219 PHE ( 41-) A 2 N Unsatisfied donor : 221 LYS ( 43-) A 2 N Unsatisfied donor : 228 SER ( 50-) A 2 N --Potential acceptor : 228 SER ( 50-) A 2 OG Unsatisfied donor : 245 ILE ( 67-) A 2 N Unsatisfied donor : 247 PHE ( 69-) A 2 N Unsatisfied donor : 255 PHE ( 77-) A 2 N Unsatisfied donor : 256 GLU ( 78-) A 2 N Unsatisfied donor : 257 HIS ( 79-) A 2 N Unsatisfied donor : 258 LEU ( 80-) A 2 N Unsatisfied donor : 259 VAL ( 81-) A 2 N Unsatisfied donor : 260 GLN ( 82-) A 2 N Unsatisfied donor : 266 ARG ( 88-) A 2 NE Unsatisfied donor : 266 ARG ( 88-) A 2 NH1 Unsatisfied donor : 268 SER ( 90-) A 2 OG --Potential acceptor : 267 GLU ( 89-) A 2 O Unsatisfied donor : 277 GLY ( 99-) A 2 N Unsatisfied donor : 279 GLY ( 101-) A 2 N Unsatisfied donor : 281 THR ( 103-) A 2 N Unsatisfied donor : 283 ARG ( 105-) A 2 NE Unsatisfied donor : 284 GLN ( 106-) A 2 N Unsatisfied donor : 293 LYS ( 115-) A 2 N Unsatisfied donor : 295 ILE ( 117-) A 2 N Unsatisfied donor : 297 PHE ( 119-) A 2 N Unsatisfied donor : 312 ASP ( 134-) A 2 N Unsatisfied donor : 313 LEU ( 135-) A 2 N Unsatisfied donor : 314 VAL ( 136-) A 2 N Unsatisfied donor : 317 HIS ( 139-) A 2 N --Potential acceptor : 317 HIS ( 139-) A 2 ND1 Unsatisfied donor : 319 GLY ( 141-) A 2 N Unsatisfied donor : 321 GLY ( 143-) A 2 N Unsatisfied donor : 334 ILE ( 156-) A 2 N Unsatisfied donor : 343 ASP ( 165-) A 2 N Unsatisfied donor : 344 ASN ( 166-) A 2 N Unsatisfied donor : 347 GLN ( 169-) A 2 NE2 --Potential acceptor : 317 HIS ( 139-) A 2 O --Potential acceptor : 336 CYS ( 158-) A 2 O Unsatisfied donor : 360 TRP ( 182-) A 2 N Unsatisfied donor : 360 TRP ( 182-) A 2 NE1 Unsatisfied donor : 367 THR ( 189-) A 2 N Unsatisfied donor : 370 ILE ( 192-) A 2 N Unsatisfied donor : 386 VAL ( 208-) A 2 N Unsatisfied donor : 387 SER ( 209-) A 2 N Unsatisfied donor : 389 ASN ( 211-) A 2 N Unsatisfied donor : 391 SER ( 213-) A 2 N Unsatisfied donor : 394 ARG ( 216-) A 2 N Unsatisfied donor : 405 ILE ( 26-) A 3 N Unsatisfied donor : 407 GLU ( 28-) A 3 N Unsatisfied donor : 408 LYS ( 29-) A 3 N Unsatisfied donor : 413 THR ( 34-) A 3 N Unsatisfied donor : 415 GLY ( 36-) A 3 N Unsatisfied donor : 416 ALA ( 37-) A 3 N Unsatisfied donor : 420 PHE ( 41-) A 3 N Unsatisfied donor : 422 LYS ( 43-) A 3 N Unsatisfied donor : 424 VAL ( 45-) A 3 N Unsatisfied donor : 429 SER ( 50-) A 3 N Unsatisfied donor : 447 GLN ( 68-) A 3 NE2 --Potential acceptor : 412 VAL ( 33-) A 3 O --Potential acceptor : 445 ILE ( 66-) A 3 O Unsatisfied donor : 450 ARG ( 71-) A 3 N Unsatisfied donor : 451 ASN ( 72-) A 3 N Unsatisfied donor : 453 SER ( 74-) A 3 N Unsatisfied donor : 459 LEU ( 80-) A 3 N Unsatisfied donor : 463 ARG ( 84-) A 3 NH1 Unsatisfied donor : 466 GLN ( 87-) A 3 N Unsatisfied donor : 470 GLN ( 91-) A 3 N Unsatisfied donor : 475 ASP ( 96-) A 3 N Unsatisfied donor : 477 PHE ( 98-) A 3 N Unsatisfied donor : 479 CYS ( 100-) A 3 N Unsatisfied donor : 484 ARG ( 105-) A 3 N Unsatisfied donor : 495 VAL ( 116-) A 3 N Unsatisfied donor : 498 PHE ( 119-) A 3 N Unsatisfied donor : 499 ASP ( 120-) A 3 N Unsatisfied donor : 502 THR ( 123-) A 3 N Unsatisfied donor : 504 MET ( 125-) A 3 N Unsatisfied donor : 515 VAL ( 136-) A 3 N Unsatisfied donor : 517 SER ( 138-) A 3 OG Unsatisfied donor : 518 HIS ( 139-) A 3 N Unsatisfied donor : 519 ALA ( 140-) A 3 N Unsatisfied donor : 520 GLY ( 141-) A 3 N Unsatisfied donor : 534 LEU ( 155-) A 3 N --Potential acceptor : 577 SER ( 198-) A 3 OG Unsatisfied donor : 537 CYS ( 158-) A 3 N Unsatisfied donor : 538 VAL ( 159-) A 3 N Unsatisfied donor : 540 ASP ( 161-) A 3 N Unsatisfied donor : 542 LEU ( 163-) A 3 N Unsatisfied donor : 546 HIS ( 167-) A 3 N Unsatisfied donor : 547 GLN ( 168-) A 3 N Unsatisfied donor : 548 GLN ( 169-) A 3 N Unsatisfied donor : 567 GLU ( 188-) A 3 N Unsatisfied donor : 577 SER ( 198-) A 3 OG Unsatisfied donor : 583 LYS ( 204-) A 3 N Unsatisfied donor : 585 PHE ( 206-) A 3 N Unsatisfied donor : 588 SER ( 209-) A 3 N Unsatisfied donor : 606 ILE ( 26-) A 4 N Unsatisfied donor : 607 GLU ( 27-) A 4 N Unsatisfied donor : 609 LYS ( 29-) A 4 N Unsatisfied donor : 610 ALA ( 30-) A 4 N Unsatisfied donor : 618 THR ( 38-) A 4 N Unsatisfied donor : 632 GLU ( 52-) A 4 N Unsatisfied donor : 643 VAL ( 63-) A 4 N Unsatisfied donor : 644 ARG ( 64-) A 4 N Unsatisfied donor : 644 ARG ( 64-) A 4 NE Unsatisfied donor : 650 GLY ( 70-) A 4 N Unsatisfied donor : 651 ARG ( 71-) A 4 N Unsatisfied donor : 653 TYR ( 73-) A 4 N Unsatisfied donor : 654 SER ( 74-) A 4 N Unsatisfied donor : 657 PHE ( 77-) A 4 N Unsatisfied donor : 661 VAL ( 81-) A 4 N Unsatisfied donor : 662 GLN ( 82-) A 4 N Unsatisfied donor : 668 ARG ( 88-) A 4 N Unsatisfied donor : 670 SER ( 90-) A 4 N Unsatisfied donor : 671 GLN ( 91-) A 4 N Unsatisfied donor : 675 ILE ( 95-) A 4 N Unsatisfied donor : 676 ASP ( 96-) A 4 N Unsatisfied donor : 678 PHE ( 98-) A 4 N Unsatisfied donor : 679 GLY ( 99-) A 4 N Unsatisfied donor : 684 ALA ( 104-) A 4 N Unsatisfied donor : 685 ARG ( 105-) A 4 N Unsatisfied donor : 685 ARG ( 105-) A 4 NE Unsatisfied donor : 685 ARG ( 105-) A 4 NH1 Unsatisfied donor : 685 ARG ( 105-) A 4 NH2 Unsatisfied donor : 695 LYS ( 115-) A 4 N Unsatisfied donor : 706 GLN ( 126-) A 4 N Unsatisfied donor : 715 LEU ( 135-) A 4 N Unsatisfied donor : 716 VAL ( 136-) A 4 N Unsatisfied donor : 718 SER ( 138-) A 4 N Unsatisfied donor : 718 SER ( 138-) A 4 OG Unsatisfied donor : 722 THR ( 142-) A 4 N Unsatisfied donor : 723 GLY ( 143-) A 4 N Unsatisfied donor : 724 SER ( 144-) A 4 N Unsatisfied donor : 724 SER ( 144-) A 4 OG Unsatisfied donor : 725 ILE ( 145-) A 4 N Unsatisfied donor : 735 LEU ( 155-) A 4 N Unsatisfied donor : 738 CYS ( 158-) A 4 N Unsatisfied donor : 740 ASN ( 160-) A 4 N Unsatisfied donor : 742 SER ( 162-) A 4 N Unsatisfied donor : 744 MET ( 164-) A 4 N Unsatisfied donor : 748 GLN ( 168-) A 4 N Unsatisfied donor : 760 TYR ( 180-) A 4 N Unsatisfied donor : 762 TRP ( 182-) A 4 N Unsatisfied donor : 783 LEU ( 203-) A 4 N Unsatisfied donor : 795 GLU ( 215-) A 4 N Unsatisfied donor : 807 ILE ( 26-) A 5 N Unsatisfied donor : 811 ALA ( 30-) A 5 N Unsatisfied donor : 816 CYS ( 35-) A 5 N Unsatisfied donor : 822 PHE ( 41-) A 5 N Unsatisfied donor : 824 LYS ( 43-) A 5 N Unsatisfied donor : 825 LEU ( 44-) A 5 N Unsatisfied donor : 833 GLU ( 52-) A 5 N Unsatisfied donor : 839 ILE ( 58-) A 5 N Unsatisfied donor : 843 PHE ( 62-) A 5 N Unsatisfied donor : 848 ILE ( 67-) A 5 N Unsatisfied donor : 850 PHE ( 69-) A 5 N Unsatisfied donor : 851 GLY ( 70-) A 5 N Unsatisfied donor : 852 ARG ( 71-) A 5 N Unsatisfied donor : 854 TYR ( 73-) A 5 N Unsatisfied donor : 860 HIS ( 79-) A 5 N Unsatisfied donor : 862 VAL ( 81-) A 5 N Unsatisfied donor : 869 ARG ( 88-) A 5 NH1 Unsatisfied donor : 871 SER ( 90-) A 5 N Unsatisfied donor : 877 ASP ( 96-) A 5 N Unsatisfied donor : 882 GLY ( 101-) A 5 N Unsatisfied donor : 883 ASP ( 102-) A 5 N Unsatisfied donor : 884 THR ( 103-) A 5 N Unsatisfied donor : 885 ALA ( 104-) A 5 N Unsatisfied donor : 886 ARG ( 105-) A 5 N Unsatisfied donor : 886 ARG ( 105-) A 5 NE Unsatisfied donor : 886 ARG ( 105-) A 5 NH1 --Potential acceptor : 848 ILE ( 67-) A 5 O Unsatisfied donor : 886 ARG ( 105-) A 5 NH2 Unsatisfied donor : 887 GLN ( 106-) A 5 N Unsatisfied donor : 890 LEU ( 109-) A 5 N Unsatisfied donor : 895 LEU ( 114-) A 5 N Unsatisfied donor : 898 ILE ( 117-) A 5 N Unsatisfied donor : 901 ASP ( 120-) A 5 N Unsatisfied donor : 902 PHE ( 121-) A 5 N Unsatisfied donor : 917 VAL ( 136-) A 5 N Unsatisfied donor : 923 THR ( 142-) A 5 N Unsatisfied donor : 926 ILE ( 145-) A 5 N Unsatisfied donor : 936 LEU ( 155-) A 5 N Unsatisfied donor : 937 ILE ( 156-) A 5 N Unsatisfied donor : 948 HIS ( 167-) A 5 N Unsatisfied donor : 961 TYR ( 180-) A 5 N Unsatisfied donor : 961 TYR ( 180-) A 5 OH Unsatisfied donor : 962 VAL ( 181-) A 5 N Unsatisfied donor : 963 TRP ( 182-) A 5 N Unsatisfied donor : 989 VAL ( 208-) A 5 N Unsatisfied donor : 990 SER ( 209-) A 5 N Unsatisfied donor : 997 ARG ( 216-) A 5 N Unsatisfied donor : 1011 LYS ( 29-) A 6 N Unsatisfied donor : 1025 LYS ( 43-) A 6 N Unsatisfied donor : 1032 SER ( 50-) A 6 N Unsatisfied donor : 1033 ASP ( 51-) A 6 N Unsatisfied donor : 1034 GLU ( 52-) A 6 N Unsatisfied donor : 1045 VAL ( 63-) A 6 N Unsatisfied donor : 1052 GLY ( 70-) A 6 N Unsatisfied donor : 1054 ASN ( 72-) A 6 N Unsatisfied donor : 1059 PHE ( 77-) A 6 N Unsatisfied donor : 1061 HIS ( 79-) A 6 N Unsatisfied donor : 1063 VAL ( 81-) A 6 N Unsatisfied donor : 1064 GLN ( 82-) A 6 N Unsatisfied donor : 1074 LYS ( 92-) A 6 N Unsatisfied donor : 1075 ILE ( 93-) A 6 N Unsatisfied donor : 1079 GLN ( 97-) A 6 N Unsatisfied donor : 1080 PHE ( 98-) A 6 N Unsatisfied donor : 1085 THR ( 103-) A 6 N Unsatisfied donor : 1085 THR ( 103-) A 6 OG1 Unsatisfied donor : 1087 ARG ( 105-) A 6 NH2 --Potential acceptor : 1080 PHE ( 98-) A 6 O Unsatisfied donor : 1088 GLN ( 106-) A 6 N Unsatisfied donor : 1099 ILE ( 117-) A 6 N Unsatisfied donor : 1103 PHE ( 121-) A 6 N Unsatisfied donor : 1114 TYR ( 132-) A 6 OH Unsatisfied donor : 1116 ASP ( 134-) A 6 N Unsatisfied donor : 1118 VAL ( 136-) A 6 N Unsatisfied donor : 1120 SER ( 138-) A 6 N Unsatisfied donor : 1124 THR ( 142-) A 6 N Unsatisfied donor : 1125 GLY ( 143-) A 6 N Unsatisfied donor : 1128 LEU ( 146-) A 6 N Unsatisfied donor : 1137 LEU ( 155-) A 6 N Unsatisfied donor : 1142 ASN ( 160-) A 6 N Unsatisfied donor : 1149 HIS ( 167-) A 6 N Unsatisfied donor : 1150 GLN ( 168-) A 6 NE2 Unsatisfied donor : 1151 GLN ( 169-) A 6 N Unsatisfied donor : 1164 TRP ( 182-) A 6 N Unsatisfied donor : 1185 LEU ( 203-) A 6 N Unsatisfied donor : 1188 PHE ( 206-) A 6 N Unsatisfied donor : 1191 SER ( 209-) A 6 N Unsatisfied donor : 1193 ASN ( 211-) A 6 N Unsatisfied donor : 1210 GLU ( 27-) A 7 N Unsatisfied donor : 1213 ALA ( 30-) A 7 N Unsatisfied donor : 1217 THR ( 34-) A 7 N Unsatisfied donor : 1218 CYS ( 35-) A 7 N Unsatisfied donor : 1222 VAL ( 39-) A 7 N Unsatisfied donor : 1224 PHE ( 41-) A 7 N Unsatisfied donor : 1233 SER ( 50-) A 7 N Unsatisfied donor : 1236 PHE ( 53-) A 7 N Unsatisfied donor : 1247 ARG ( 64-) A 7 N Unsatisfied donor : 1252 PHE ( 69-) A 7 N Unsatisfied donor : 1253 GLY ( 70-) A 7 N Unsatisfied donor : 1254 ARG ( 71-) A 7 NE Unsatisfied donor : 1256 TYR ( 73-) A 7 N Unsatisfied donor : 1260 PHE ( 77-) A 7 N Unsatisfied donor : 1262 HIS ( 79-) A 7 N Unsatisfied donor : 1264 VAL ( 81-) A 7 N Unsatisfied donor : 1265 GLN ( 82-) A 7 N Unsatisfied donor : 1268 GLY ( 85-) A 7 N Unsatisfied donor : 1271 ARG ( 88-) A 7 NH1 --Potential acceptor : 1279 ASP ( 96-) A 7 OD1 Unsatisfied donor : 1273 SER ( 90-) A 7 N Unsatisfied donor : 1275 LYS ( 92-) A 7 N Unsatisfied donor : 1278 ILE ( 95-) A 7 N Unsatisfied donor : 1280 GLN ( 97-) A 7 N Unsatisfied donor : 1286 THR ( 103-) A 7 N Unsatisfied donor : 1288 ARG ( 105-) A 7 N Unsatisfied donor : 1288 ARG ( 105-) A 7 NE Unsatisfied donor : 1289 GLN ( 106-) A 7 N Unsatisfied donor : 1289 GLN ( 106-) A 7 NE2 --Potential acceptor : 1290 TYR ( 107-) A 7 O Unsatisfied donor : 1290 TYR ( 107-) A 7 N --Potential acceptor : 1289 GLN ( 106-) A 7 OE1 Unsatisfied donor : 1295 GLY ( 112-) A 7 N Unsatisfied donor : 1296 LYS ( 113-) A 7 NZ --Potential acceptor : 1237 CYS ( 54-) A 7 O --Potential acceptor : 1237 CYS ( 54-) A 7 SG Unsatisfied donor : 1298 LYS ( 115-) A 7 N Unsatisfied donor : 1299 VAL ( 116-) A 7 N Unsatisfied donor : 1300 ILE ( 117-) A 7 N Unsatisfied donor : 1303 ASP ( 120-) A 7 N Unsatisfied donor : 1304 PHE ( 121-) A 7 N Unsatisfied donor : 1308 MET ( 125-) A 7 N Unsatisfied donor : 1313 ARG ( 130-) A 7 N Unsatisfied donor : 1317 ASP ( 134-) A 7 N Unsatisfied donor : 1321 SER ( 138-) A 7 N --Potential acceptor : 1321 SER ( 138-) A 7 OG Unsatisfied donor : 1339 ILE ( 156-) A 7 N Unsatisfied donor : 1348 ASP ( 165-) A 7 N Unsatisfied donor : 1350 HIS ( 167-) A 7 N Unsatisfied donor : 1351 GLN ( 168-) A 7 N Unsatisfied donor : 1360 GLU ( 177-) A 7 N Unsatisfied donor : 1365 TRP ( 182-) A 7 N Unsatisfied donor : 1376 ALA ( 193-) A 7 N Unsatisfied donor : 1381 SER ( 198-) A 7 OG --Potential acceptor : 1338 LEU ( 155-) A 7 O Unsatisfied donor : 1391 VAL ( 208-) A 7 N Unsatisfied donor : 1392 SER ( 209-) A 7 N Unsatisfied donor : 1410 ILE ( 26-) A 8 N Unsatisfied donor : 1411 GLU ( 27-) A 8 N Unsatisfied donor : 1418 THR ( 34-) A 8 N Unsatisfied donor : 1425 PHE ( 41-) A 8 N Unsatisfied donor : 1427 LYS ( 43-) A 8 N Unsatisfied donor : 1428 LEU ( 44-) A 8 N Unsatisfied donor : 1429 VAL ( 45-) A 8 N Unsatisfied donor : 1452 GLN ( 68-) A 8 NE2 Unsatisfied donor : 1454 GLY ( 70-) A 8 N Unsatisfied donor : 1462 GLU ( 78-) A 8 N Unsatisfied donor : 1465 VAL ( 81-) A 8 N Unsatisfied donor : 1466 GLN ( 82-) A 8 N Unsatisfied donor : 1468 ARG ( 84-) A 8 NE Unsatisfied donor : 1471 GLN ( 87-) A 8 N Unsatisfied donor : 1474 SER ( 90-) A 8 N Unsatisfied donor : 1476 LYS ( 92-) A 8 N Unsatisfied donor : 1480 ASP ( 96-) A 8 N Unsatisfied donor : 1484 CYS ( 100-) A 8 N Unsatisfied donor : 1485 GLY ( 101-) A 8 N Unsatisfied donor : 1486 ASP ( 102-) A 8 N Unsatisfied donor : 1489 ARG ( 105-) A 8 NE Unsatisfied donor : 1489 ARG ( 105-) A 8 NH2 Unsatisfied donor : 1492 VAL ( 108-) A 8 N Unsatisfied donor : 1498 LEU ( 114-) A 8 N Unsatisfied donor : 1510 GLN ( 126-) A 8 N Unsatisfied donor : 1522 SER ( 138-) A 8 N Unsatisfied donor : 1522 SER ( 138-) A 8 OG --Potential acceptor : 1528 SER ( 144-) A 8 OG Unsatisfied donor : 1524 ALA ( 140-) A 8 N Unsatisfied donor : 1528 SER ( 144-) A 8 N Unsatisfied donor : 1539 LEU ( 155-) A 8 N Unsatisfied donor : 1540 ILE ( 156-) A 8 N Unsatisfied donor : 1542 CYS ( 158-) A 8 N Unsatisfied donor : 1548 MET ( 164-) A 8 N Unsatisfied donor : 1549 ASP ( 165-) A 8 N Unsatisfied donor : 1552 GLN ( 168-) A 8 NE2 --Potential acceptor : 1523 HIS ( 139-) A 8 ND1 Unsatisfied donor : 1566 TRP ( 182-) A 8 N Unsatisfied donor : 1566 TRP ( 182-) A 8 NE1 Unsatisfied donor : 1577 ALA ( 193-) A 8 N Unsatisfied donor : 1590 PHE ( 206-) A 8 N Unsatisfied donor : 1595 ASN ( 211-) A 8 N Unsatisfied donor : 1600 ARG ( 216-) A 8 N Unsatisfied donor : 1612 GLU ( 27-) A 9 N Unsatisfied donor : 1614 LYS ( 29-) A 9 N Unsatisfied donor : 1620 CYS ( 35-) A 9 N Unsatisfied donor : 1626 PHE ( 41-) A 9 N Unsatisfied donor : 1628 LYS ( 43-) A 9 N Unsatisfied donor : 1648 VAL ( 63-) A 9 N Unsatisfied donor : 1649 ARG ( 64-) A 9 N Unsatisfied donor : 1650 LEU ( 65-) A 9 N Unsatisfied donor : 1658 TYR ( 73-) A 9 N Unsatisfied donor : 1659 SER ( 74-) A 9 N --Potential acceptor : 1659 SER ( 74-) A 9 OG Unsatisfied donor : 1662 PHE ( 77-) A 9 N Unsatisfied donor : 1664 HIS ( 79-) A 9 N Unsatisfied donor : 1665 LEU ( 80-) A 9 N Unsatisfied donor : 1667 GLN ( 82-) A 9 N Unsatisfied donor : 1673 ARG ( 88-) A 9 N Unsatisfied donor : 1690 ARG ( 105-) A 9 N Unsatisfied donor : 1690 ARG ( 105-) A 9 NE Unsatisfied donor : 1690 ARG ( 105-) A 9 NH1 --Potential acceptor : 1683 PHE ( 98-) A 9 O Unsatisfied donor : 1690 ARG ( 105-) A 9 NH2 Unsatisfied donor : 1695 MET ( 110-) A 9 N Unsatisfied donor : 1699 LEU ( 114-) A 9 N Unsatisfied donor : 1702 ILE ( 117-) A 9 N Unsatisfied donor : 1704 PHE ( 119-) A 9 N Unsatisfied donor : 1711 GLN ( 126-) A 9 N Unsatisfied donor : 1721 VAL ( 136-) A 9 N Unsatisfied donor : 1723 SER ( 138-) A 9 N Unsatisfied donor : 1723 SER ( 138-) A 9 OG Unsatisfied donor : 1725 ALA ( 140-) A 9 N Unsatisfied donor : 1726 GLY ( 141-) A 9 N --Potential acceptor : 1723 SER ( 138-) A 9 OG Unsatisfied donor : 1727 THR ( 142-) A 9 N Unsatisfied donor : 1729 SER ( 144-) A 9 N Unsatisfied donor : 1730 ILE ( 145-) A 9 N Unsatisfied donor : 1740 LEU ( 155-) A 9 N Unsatisfied donor : 1741 ILE ( 156-) A 9 N Unsatisfied donor : 1745 ASN ( 160-) A 9 N --Potential acceptor : 1753 GLN ( 168-) A 9 OE1 Unsatisfied donor : 1751 ASN ( 166-) A 9 N Unsatisfied donor : 1752 HIS ( 167-) A 9 N Unsatisfied donor : 1753 GLN ( 168-) A 9 N Unsatisfied donor : 1753 GLN ( 168-) A 9 NE2 --Potential acceptor : 1724 HIS ( 139-) A 9 O --Potential acceptor : 1743 CYS ( 158-) A 9 O Unsatisfied donor : 1766 VAL ( 181-) A 9 N Unsatisfied donor : 1767 TRP ( 182-) A 9 N Unsatisfied donor : 1774 THR ( 189-) A 9 N Unsatisfied donor : 1787 LYS ( 202-) A 9 NZ --Potential acceptor : 1783 SER ( 198-) A 9 O Unsatisfied donor : 1793 VAL ( 208-) A 9 N Unsatisfied donor : 1796 ASN ( 211-) A 9 N Unsatisfied donor : 1798 SER ( 213-) A 9 N Unsatisfied donor : 1799 PHE ( 214-) A 9 N Unsatisfied donor : 1814 GLU ( 28-) A 10 N Unsatisfied donor : 1822 GLY ( 36-) A 10 N Unsatisfied donor : 1824 THR ( 38-) A 10 N Unsatisfied donor : 1825 VAL ( 39-) A 10 N --Potential acceptor : 1824 THR ( 38-) A 10 OG1 Unsatisfied donor : 1827 PHE ( 41-) A 10 N Unsatisfied donor : 1829 LYS ( 43-) A 10 N Unsatisfied donor : 1831 VAL ( 45-) A 10 N Unsatisfied donor : 1836 SER ( 50-) A 10 N Unsatisfied donor : 1851 LEU ( 65-) A 10 N Unsatisfied donor : 1853 ILE ( 67-) A 10 N Unsatisfied donor : 1855 PHE ( 69-) A 10 N Unsatisfied donor : 1856 GLY ( 70-) A 10 N Unsatisfied donor : 1859 TYR ( 73-) A 10 N Unsatisfied donor : 1865 HIS ( 79-) A 10 N Unsatisfied donor : 1866 LEU ( 80-) A 10 N Unsatisfied donor : 1867 VAL ( 81-) A 10 N Unsatisfied donor : 1868 GLN ( 82-) A 10 N Unsatisfied donor : 1868 GLN ( 82-) A 10 NE2 Unsatisfied donor : 1874 ARG ( 88-) A 10 NE Unsatisfied donor : 1881 ILE ( 95-) A 10 N Unsatisfied donor : 1882 ASP ( 96-) A 10 N Unsatisfied donor : 1884 PHE ( 98-) A 10 N Unsatisfied donor : 1885 GLY ( 99-) A 10 N Unsatisfied donor : 1886 CYS ( 100-) A 10 N Unsatisfied donor : 1892 GLN ( 106-) A 10 N Unsatisfied donor : 1896 MET ( 110-) A 10 N Unsatisfied donor : 1903 ILE ( 117-) A 10 N Unsatisfied donor : 1904 GLY ( 118-) A 10 N Unsatisfied donor : 1918 TYR ( 132-) A 10 OH Unsatisfied donor : 1925 HIS ( 139-) A 10 N Unsatisfied donor : 1926 ALA ( 140-) A 10 N Unsatisfied donor : 1927 GLY ( 141-) A 10 N Unsatisfied donor : 1931 ILE ( 145-) A 10 N Unsatisfied donor : 1941 LEU ( 155-) A 10 N Unsatisfied donor : 1942 ILE ( 156-) A 10 N Unsatisfied donor : 1946 ASN ( 160-) A 10 N Unsatisfied donor : 1951 ASP ( 165-) A 10 N Unsatisfied donor : 1952 ASN ( 166-) A 10 N Unsatisfied donor : 1954 GLN ( 168-) A 10 N Unsatisfied donor : 1967 VAL ( 181-) A 10 N Unsatisfied donor : 1968 TRP ( 182-) A 10 N Unsatisfied donor : 1976 GLY ( 190-) A 10 N Unsatisfied donor : 1989 LEU ( 203-) A 10 N Unsatisfied donor : 1994 VAL ( 208-) A 10 N Unsatisfied donor : 1996 HIS ( 210-) A 10 N Unsatisfied donor : 1997 ASN ( 211-) A 10 N Unsatisfied donor : 2001 GLU ( 215-) A 10 N # 122 # Warning: Buried unsatisfied hydrogen bond donors The buried hydrogen bond donors listed in the table below have a hydrogen atom that is not involved in a hydrogen bond in the optimized hydrogen bond network. Hydrogen bond donors that are buried inside the protein normally use all of their hydrogens to form hydrogen bonds within the protein. If there are any non hydrogen bonded buried hydrogen bond donors in the structure they will be listed here. In very good structures the number of listed atoms will tend to zero. Waters are not listed by this option. 6 LYS ( 29-) A 1 N 12 CYS ( 35-) A 1 N 18 PHE ( 41-) A 1 N 27 SER ( 50-) A 1 N 29 GLU ( 52-) A 1 N 37 TYR ( 60-) A 1 OH 46 PHE ( 69-) A 1 N 51 SER ( 74-) A 1 N 52 SER ( 75-) A 1 N 52 SER ( 75-) A 1 OG 53 GLU ( 76-) A 1 N 55 GLU ( 78-) A 1 N 59 GLN ( 82-) A 1 N 72 ILE ( 95-) A 1 N 73 ASP ( 96-) A 1 N 75 PHE ( 98-) A 1 N 82 ARG ( 105-) A 1 NH1 85 VAL ( 108-) A 1 N 91 LEU ( 114-) A 1 N 97 ASP ( 120-) A 1 N 98 PHE ( 121-) A 1 N 100 THR ( 123-) A 1 N 113 VAL ( 136-) A 1 N 115 SER ( 138-) A 1 N 118 GLY ( 141-) A 1 N And so on for a total of 440 lines. Acceptor does not accept : 2 ILE ( 25-) A 1 O Acceptor does not accept : 7 ALA ( 30-) A 1 O Acceptor does not accept : 14 ALA ( 37-) A 1 O Acceptor does not accept : 37 TYR ( 60-) A 1 OH Acceptor does not accept : 44 ILE ( 67-) A 1 O Acceptor does not accept : 45 GLN ( 68-) A 1 OE1 Acceptor does not accept : 46 PHE ( 69-) A 1 O --Potential donor : 45 GLN ( 68-) A 1 NE2 Acceptor does not accept : 52 SER ( 75-) A 1 OG Acceptor does not accept : 64 GLN ( 87-) A 1 O Acceptor does not accept : 66 GLU ( 89-) A 1 O Acceptor does not accept : 75 PHE ( 98-) A 1 O Acceptor does not accept : 79 ASP ( 102-) A 1 O Acceptor does not accept : 79 ASP ( 102-) A 1 OD2 Acceptor does not accept : 81 ALA ( 104-) A 1 O Acceptor does not accept : 90 LYS ( 113-) A 1 O Acceptor does not accept : 95 GLY ( 118-) A 1 O Acceptor does not accept : 113 VAL ( 136-) A 1 O Acceptor does not accept : 115 SER ( 138-) A 1 OG --Potential donor : 115 SER ( 138-) A 1 N Acceptor does not accept : 116 HIS ( 139-) A 1 O Acceptor does not accept : 124 ASP ( 147-) A 1 OD2 --Potential donor : 190 SER ( 213-) A 1 OG Acceptor does not accept : 125 SER ( 148-) A 1 OG Acceptor does not accept : 129 ASN ( 152-) A 1 O --Potential donor : 129 ASN ( 152-) A 1 ND2 Acceptor does not accept : 131 PRO ( 154-) A 1 O Acceptor does not accept : 132 LEU ( 155-) A 1 O --Potential donor : 175 SER ( 198-) A 1 OG Acceptor does not accept : 133 ILE ( 156-) A 1 O Acceptor does not accept : 135 CYS ( 158-) A 1 O Acceptor does not accept : 148 ILE ( 171-) A 1 O Acceptor does not accept : 175 SER ( 198-) A 1 OG Acceptor does not accept : 178 GLU ( 201-) A 1 O Acceptor does not accept : 185 VAL ( 208-) A 1 O Acceptor does not accept : 188 ASN ( 211-) A 1 O Acceptor does not accept : 208 ALA ( 30-) A 2 O Acceptor does not accept : 212 THR ( 34-) A 2 O --Potential donor : 317 HIS ( 139-) A 2 ND1 Acceptor does not accept : 215 ALA ( 37-) A 2 O --Potential donor : 252 SER ( 74-) A 2 OG Acceptor does not accept : 216 THR ( 38-) A 2 OG1 --Potential donor : 343 ASP ( 165-) A 2 OD1 --Potential donor : 343 ASP ( 165-) A 2 OD2 Acceptor does not accept : 222 LEU ( 44-) A 2 O Acceptor does not accept : 225 CYS ( 47-) A 2 O Acceptor does not accept : 239 GLY ( 61-) A 2 O Acceptor does not accept : 242 ARG ( 64-) A 2 O Acceptor does not accept : 243 LEU ( 65-) A 2 O Acceptor does not accept : 247 PHE ( 69-) A 2 O Acceptor does not accept : 252 SER ( 74-) A 2 OG --Potential donor : 252 SER ( 74-) A 2 N Acceptor does not accept : 276 PHE ( 98-) A 2 O Acceptor does not accept : 285 TYR ( 107-) A 2 OH Acceptor does not accept : 295 ILE ( 117-) A 2 O Acceptor does not accept : 299 PHE ( 121-) A 2 O Acceptor does not accept : 314 VAL ( 136-) A 2 O Acceptor does not accept : 316 SER ( 138-) A 2 OG Acceptor does not accept : 320 THR ( 142-) A 2 OG1 --Potential donor : 320 THR ( 142-) A 2 N Acceptor does not accept : 332 PRO ( 154-) A 2 O Acceptor does not accept : 333 LEU ( 155-) A 2 O Acceptor does not accept : 339 ASP ( 161-) A 2 OD1 Acceptor does not accept : 339 ASP ( 161-) A 2 OD2 Acceptor does not accept : 341 LEU ( 163-) A 2 O --Potential donor : 216 THR ( 38-) A 2 OG1 Acceptor does not accept : 358 TYR ( 180-) A 2 OH Acceptor does not accept : 364 PRO ( 186-) A 2 O Acceptor does not accept : 376 SER ( 198-) A 2 O Acceptor does not accept : 376 SER ( 198-) A 2 OG Acceptor does not accept : 379 GLU ( 201-) A 2 O Acceptor does not accept : 387 SER ( 209-) A 2 O Acceptor does not accept : 400 ILE ( 222-) A 2 O Acceptor does not accept : 405 ILE ( 26-) A 3 O Acceptor does not accept : 417 THR ( 38-) A 3 OG1 --Potential donor : 417 THR ( 38-) A 3 N --Potential donor : 544 ASP ( 165-) A 3 OD2 Acceptor does not accept : 427 VAL ( 48-) A 3 O Acceptor does not accept : 440 GLY ( 61-) A 3 O Acceptor does not accept : 441 PHE ( 62-) A 3 O Acceptor does not accept : 443 ARG ( 64-) A 3 O Acceptor does not accept : 447 GLN ( 68-) A 3 OE1 Acceptor does not accept : 451 ASN ( 72-) A 3 OD1 Acceptor does not accept : 455 GLU ( 76-) A 3 O Acceptor does not accept : 455 GLU ( 76-) A 3 OE2 Acceptor does not accept : 477 PHE ( 98-) A 3 O Acceptor does not accept : 478 GLY ( 99-) A 3 O Acceptor does not accept : 479 CYS ( 100-) A 3 O Acceptor does not accept : 482 THR ( 103-) A 3 O Acceptor does not accept : 486 TYR ( 107-) A 3 O Acceptor does not accept : 490 ASN ( 111-) A 3 OD1 Acceptor does not accept : 497 GLY ( 118-) A 3 O Acceptor does not accept : 499 ASP ( 120-) A 3 O Acceptor does not accept : 499 ASP ( 120-) A 3 OD1 Acceptor does not accept : 516 ILE ( 137-) A 3 O Acceptor does not accept : 517 SER ( 138-) A 3 OG Acceptor does not accept : 522 GLY ( 143-) A 3 O Acceptor does not accept : 532 LYS ( 153-) A 3 O Acceptor does not accept : 533 PRO ( 154-) A 3 O Acceptor does not accept : 534 LEU ( 155-) A 3 O Acceptor does not accept : 540 ASP ( 161-) A 3 O Acceptor does not accept : 541 SER ( 162-) A 3 OG Acceptor does not accept : 543 MET ( 164-) A 3 SD --Potential donor : 417 THR ( 38-) A 3 OG1 Acceptor does not accept : 548 GLN ( 169-) A 3 OE1 --Potential donor : 552 ASP ( 173-) A 3 OD1 --Potential donor : 552 ASP ( 173-) A 3 OD2 Acceptor does not accept : 560 VAL ( 181-) A 3 O Acceptor does not accept : 563 CYS ( 184-) A 3 O Acceptor does not accept : 563 CYS ( 184-) A 3 SG Acceptor does not accept : 577 SER ( 198-) A 3 OG --Potential donor : 534 LEU ( 155-) A 3 N Acceptor does not accept : 599 GLU ( 220-) A 3 OE2 Acceptor does not accept : 609 LYS ( 29-) A 4 O Acceptor does not accept : 610 ALA ( 30-) A 4 O Acceptor does not accept : 619 VAL ( 39-) A 4 O Acceptor does not accept : 628 VAL ( 48-) A 4 O Acceptor does not accept : 636 GLU ( 56-) A 4 O Acceptor does not accept : 647 ILE ( 67-) A 4 O Acceptor does not accept : 648 GLN ( 68-) A 4 O Acceptor does not accept : 655 SER ( 75-) A 4 O Acceptor does not accept : 659 HIS ( 79-) A 4 ND1 Acceptor does not accept : 668 ARG ( 88-) A 4 O Acceptor does not accept : 673 ILE ( 93-) A 4 O Acceptor does not accept : 681 GLY ( 101-) A 4 O Acceptor does not accept : 687 TYR ( 107-) A 4 OH Acceptor does not accept : 693 LYS ( 113-) A 4 O Acceptor does not accept : 698 GLY ( 118-) A 4 O Acceptor does not accept : 718 SER ( 138-) A 4 O Acceptor does not accept : 724 SER ( 144-) A 4 OG Acceptor does not accept : 735 LEU ( 155-) A 4 O Acceptor does not accept : 736 ILE ( 156-) A 4 O Acceptor does not accept : 739 VAL ( 159-) A 4 O Acceptor does not accept : 747 HIS ( 167-) A 4 ND1 Acceptor does not accept : 748 GLN ( 168-) A 4 OE1 Acceptor does not accept : 756 VAL ( 176-) A 4 O Acceptor does not accept : 778 SER ( 198-) A 4 OG --Potential donor : 779 GLN ( 199-) A 4 N Acceptor does not accept : 810 LYS ( 29-) A 5 O Acceptor does not accept : 811 ALA ( 30-) A 5 O Acceptor does not accept : 820 VAL ( 39-) A 5 O Acceptor does not accept : 846 LEU ( 65-) A 5 O Acceptor does not accept : 849 GLN ( 68-) A 5 O Acceptor does not accept : 849 GLN ( 68-) A 5 OE1 Acceptor does not accept : 857 GLU ( 76-) A 5 OE1 Acceptor does not accept : 870 GLU ( 89-) A 5 OE2 Acceptor does not accept : 883 ASP ( 102-) A 5 O Acceptor does not accept : 895 LEU ( 114-) A 5 O Acceptor does not accept : 906 MET ( 125-) A 5 SD Acceptor does not accept : 917 VAL ( 136-) A 5 O Acceptor does not accept : 920 HIS ( 139-) A 5 O Acceptor does not accept : 921 ALA ( 140-) A 5 O Acceptor does not accept : 928 ASP ( 147-) A 5 OD2 Acceptor does not accept : 929 SER ( 148-) A 5 OG Acceptor does not accept : 935 PRO ( 154-) A 5 O Acceptor does not accept : 936 LEU ( 155-) A 5 O Acceptor does not accept : 939 CYS ( 158-) A 5 O Acceptor does not accept : 941 ASN ( 160-) A 5 O Acceptor does not accept : 961 TYR ( 180-) A 5 O Acceptor does not accept : 961 TYR ( 180-) A 5 OH Acceptor does not accept : 965 CYS ( 184-) A 5 SG Acceptor does not accept : 979 SER ( 198-) A 5 O Acceptor does not accept : 979 SER ( 198-) A 5 OG --Potential donor : 979 SER ( 198-) A 5 N Acceptor does not accept : 982 GLU ( 201-) A 5 O Acceptor does not accept : 987 PHE ( 206-) A 5 O Acceptor does not accept : 996 GLU ( 215-) A 5 OE1 Acceptor does not accept : 1011 LYS ( 29-) A 6 O Acceptor does not accept : 1012 ALA ( 30-) A 6 O Acceptor does not accept : 1017 CYS ( 35-) A 6 O Acceptor does not accept : 1030 VAL ( 48-) A 6 O Acceptor does not accept : 1038 GLU ( 56-) A 6 OE1 Acceptor does not accept : 1046 ARG ( 64-) A 6 O Acceptor does not accept : 1047 LEU ( 65-) A 6 O Acceptor does not accept : 1049 ILE ( 67-) A 6 O Acceptor does not accept : 1051 PHE ( 69-) A 6 O Acceptor does not accept : 1056 SER ( 74-) A 6 OG --Potential donor : 1056 SER ( 74-) A 6 N Acceptor does not accept : 1058 GLU ( 76-) A 6 O Acceptor does not accept : 1058 GLU ( 76-) A 6 OE1 Acceptor does not accept : 1058 GLU ( 76-) A 6 OE2 Acceptor does not accept : 1085 THR ( 103-) A 6 OG1 Acceptor does not accept : 1086 ALA ( 104-) A 6 O Acceptor does not accept : 1097 LYS ( 115-) A 6 O Acceptor does not accept : 1114 TYR ( 132-) A 6 OH Acceptor does not accept : 1115 SER ( 133-) A 6 OG Acceptor does not accept : 1124 THR ( 142-) A 6 O Acceptor does not accept : 1125 GLY ( 143-) A 6 O Acceptor does not accept : 1129 ASP ( 147-) A 6 OD1 Acceptor does not accept : 1130 SER ( 148-) A 6 OG --Potential donor : 1130 SER ( 148-) A 6 N Acceptor does not accept : 1134 ASN ( 152-) A 6 O Acceptor does not accept : 1135 LYS ( 153-) A 6 O Acceptor does not accept : 1137 LEU ( 155-) A 6 O Acceptor does not accept : 1138 ILE ( 156-) A 6 O Acceptor does not accept : 1140 CYS ( 158-) A 6 O Acceptor does not accept : 1141 VAL ( 159-) A 6 O Acceptor does not accept : 1142 ASN ( 160-) A 6 O Acceptor does not accept : 1143 ASP ( 161-) A 6 O Acceptor does not accept : 1154 ALA ( 172-) A 6 O Acceptor does not accept : 1162 TYR ( 180-) A 6 O Acceptor does not accept : 1166 CYS ( 184-) A 6 SG Acceptor does not accept : 1180 SER ( 198-) A 6 OG --Potential donor : 1042 TYR ( 60-) A 6 OH Acceptor does not accept : 1185 LEU ( 203-) A 6 O Acceptor does not accept : 1186 LYS ( 204-) A 6 O Acceptor does not accept : 1193 ASN ( 211-) A 6 OD1 Acceptor does not accept : 1230 CYS ( 47-) A 7 O Acceptor does not accept : 1239 GLU ( 56-) A 7 O Acceptor does not accept : 1248 LEU ( 65-) A 7 O Acceptor does not accept : 1251 GLN ( 68-) A 7 O Acceptor does not accept : 1251 GLN ( 68-) A 7 OE1 Acceptor does not accept : 1275 LYS ( 92-) A 7 O Acceptor does not accept : 1281 PHE ( 98-) A 7 O Acceptor does not accept : 1282 GLY ( 99-) A 7 O Acceptor does not accept : 1287 ALA ( 104-) A 7 O Acceptor does not accept : 1289 GLN ( 106-) A 7 OE1 --Potential donor : 1290 TYR ( 107-) A 7 N Acceptor does not accept : 1299 VAL ( 116-) A 7 O Acceptor does not accept : 1301 GLY ( 118-) A 7 O Acceptor does not accept : 1302 PHE ( 119-) A 7 O Acceptor does not accept : 1316 SER ( 133-) A 7 O Acceptor does not accept : 1316 SER ( 133-) A 7 OG Acceptor does not accept : 1319 VAL ( 136-) A 7 O Acceptor does not accept : 1320 ILE ( 137-) A 7 O Acceptor does not accept : 1321 SER ( 138-) A 7 OG --Potential donor : 1321 SER ( 138-) A 7 N Acceptor does not accept : 1338 LEU ( 155-) A 7 O --Potential donor : 1381 SER ( 198-) A 7 OG Acceptor does not accept : 1339 ILE ( 156-) A 7 O Acceptor does not accept : 1343 ASN ( 160-) A 7 O Acceptor does not accept : 1351 GLN ( 168-) A 7 OE1 Acceptor does not accept : 1364 VAL ( 181-) A 7 O Acceptor does not accept : 1409 ILE ( 25-) A 8 O Acceptor does not accept : 1414 ALA ( 30-) A 8 O Acceptor does not accept : 1433 LEU ( 49-) A 8 O Acceptor does not accept : 1438 CYS ( 54-) A 8 O Acceptor does not accept : 1446 PHE ( 62-) A 8 O Acceptor does not accept : 1452 GLN ( 68-) A 8 OE1 Acceptor does not accept : 1453 PHE ( 69-) A 8 O Acceptor does not accept : 1458 SER ( 74-) A 8 O Acceptor does not accept : 1459 SER ( 75-) A 8 O Acceptor does not accept : 1463 HIS ( 79-) A 8 ND1 Acceptor does not accept : 1478 PRO ( 94-) A 8 O Acceptor does not accept : 1480 ASP ( 96-) A 8 O Acceptor does not accept : 1481 GLN ( 97-) A 8 O Acceptor does not accept : 1484 CYS ( 100-) A 8 SG Acceptor does not accept : 1485 GLY ( 101-) A 8 O Acceptor does not accept : 1486 ASP ( 102-) A 8 O Acceptor does not accept : 1486 ASP ( 102-) A 8 OD1 Acceptor does not accept : 1488 ALA ( 104-) A 8 O --Potential donor : 1486 ASP ( 102-) A 8 OD1 Acceptor does not accept : 1499 LYS ( 115-) A 8 O Acceptor does not accept : 1502 GLY ( 118-) A 8 O Acceptor does not accept : 1503 PHE ( 119-) A 8 O Acceptor does not accept : 1522 SER ( 138-) A 8 O Acceptor does not accept : 1523 HIS ( 139-) A 8 O Acceptor does not accept : 1524 ALA ( 140-) A 8 O Acceptor does not accept : 1531 ASP ( 147-) A 8 OD1 Acceptor does not accept : 1532 SER ( 148-) A 8 OG Acceptor does not accept : 1539 LEU ( 155-) A 8 O Acceptor does not accept : 1540 ILE ( 156-) A 8 O Acceptor does not accept : 1543 VAL ( 159-) A 8 O Acceptor does not accept : 1549 ASP ( 165-) A 8 OD1 Acceptor does not accept : 1564 TYR ( 180-) A 8 O Acceptor does not accept : 1565 VAL ( 181-) A 8 O Acceptor does not accept : 1612 GLU ( 27-) A 9 OE2 Acceptor does not accept : 1614 LYS ( 29-) A 9 O Acceptor does not accept : 1615 ALA ( 30-) A 9 O Acceptor does not accept : 1622 ALA ( 37-) A 9 O Acceptor does not accept : 1623 THR ( 38-) A 9 O Acceptor does not accept : 1633 VAL ( 48-) A 9 O Acceptor does not accept : 1639 CYS ( 54-) A 9 O Acceptor does not accept : 1648 VAL ( 63-) A 9 O Acceptor does not accept : 1650 LEU ( 65-) A 9 O Acceptor does not accept : 1652 ILE ( 67-) A 9 O Acceptor does not accept : 1653 GLN ( 68-) A 9 O --Potential donor : 1619 THR ( 34-) A 9 OG1 Acceptor does not accept : 1657 ASN ( 72-) A 9 O --Potential donor : 1660 SER ( 75-) A 9 OG Acceptor does not accept : 1679 PRO ( 94-) A 9 O Acceptor does not accept : 1698 LYS ( 113-) A 9 O Acceptor does not accept : 1700 LYS ( 115-) A 9 O Acceptor does not accept : 1704 PHE ( 119-) A 9 O Acceptor does not accept : 1707 SER ( 122-) A 9 O Acceptor does not accept : 1721 VAL ( 136-) A 9 O Acceptor does not accept : 1723 SER ( 138-) A 9 OG --Potential donor : 1726 GLY ( 141-) A 9 N Acceptor does not accept : 1724 HIS ( 139-) A 9 NE2 Acceptor does not accept : 1732 ASP ( 147-) A 9 OD2 Acceptor does not accept : 1738 LYS ( 153-) A 9 O Acceptor does not accept : 1741 ILE ( 156-) A 9 O Acceptor does not accept : 1752 HIS ( 167-) A 9 ND1 Acceptor does not accept : 1753 GLN ( 168-) A 9 OE1 --Potential donor : 1745 ASN ( 160-) A 9 N Acceptor does not accept : 1783 SER ( 198-) A 9 OG Acceptor does not accept : 1786 GLU ( 201-) A 9 O Acceptor does not accept : 1790 PRO ( 205-) A 9 O Acceptor does not accept : 1816 ALA ( 30-) A 10 O Acceptor does not accept : 1833 CYS ( 47-) A 10 O Acceptor does not accept : 1834 VAL ( 48-) A 10 O Acceptor does not accept : 1853 ILE ( 67-) A 10 O Acceptor does not accept : 1854 GLN ( 68-) A 10 OE1 --Potential donor : 1906 ASP ( 120-) A 10 OD2 Acceptor does not accept : 1862 GLU ( 76-) A 10 OE1 Acceptor does not accept : 1862 GLU ( 76-) A 10 OE2 Acceptor does not accept : 1868 GLN ( 82-) A 10 OE1 Acceptor does not accept : 1875 GLU ( 89-) A 10 O Acceptor does not accept : 1879 ILE ( 93-) A 10 O Acceptor does not accept : 1885 GLY ( 99-) A 10 O Acceptor does not accept : 1899 LYS ( 113-) A 10 O Acceptor does not accept : 1901 LYS ( 115-) A 10 O Acceptor does not accept : 1903 ILE ( 117-) A 10 O Acceptor does not accept : 1904 GLY ( 118-) A 10 O Acceptor does not accept : 1906 ASP ( 120-) A 10 O Acceptor does not accept : 1907 PHE ( 121-) A 10 O Acceptor does not accept : 1918 TYR ( 132-) A 10 OH Acceptor does not accept : 1922 VAL ( 136-) A 10 O Acceptor does not accept : 1923 ILE ( 137-) A 10 O Acceptor does not accept : 1924 SER ( 138-) A 10 OG --Potential donor : 1924 SER ( 138-) A 10 N Acceptor does not accept : 1925 HIS ( 139-) A 10 NE2 --Potential donor : 1946 ASN ( 160-) A 10 ND2 Acceptor does not accept : 1926 ALA ( 140-) A 10 O Acceptor does not accept : 1928 THR ( 142-) A 10 OG1 Acceptor does not accept : 1929 GLY ( 143-) A 10 O Acceptor does not accept : 1938 ASN ( 152-) A 10 OD1 Acceptor does not accept : 1941 LEU ( 155-) A 10 O Acceptor does not accept : 1944 CYS ( 158-) A 10 O --Potential donor : 1946 ASN ( 160-) A 10 ND2 Acceptor does not accept : 1946 ASN ( 160-) A 10 OD1 Acceptor does not accept : 1952 ASN ( 166-) A 10 OD1 Acceptor does not accept : 1959 ASP ( 173-) A 10 OD1 --Potential donor : 1955 GLN ( 169-) A 10 NE2 --Potential donor : 1959 ASP ( 173-) A 10 N Acceptor does not accept : 1967 VAL ( 181-) A 10 O Acceptor does not accept : 1970 CYS ( 184-) A 10 SG Acceptor does not accept : 1984 SER ( 198-) A 10 OG Acceptor does not accept : 1987 GLU ( 201-) A 10 O Acceptor does not accept : 1992 PHE ( 206-) A 10 O Acceptor does not accept : 1994 VAL ( 208-) A 10 O --Potential donor : 1997 ASN ( 211-) A 10 ND2 Acceptor does not accept : 1998 PRO ( 212-) A 10 O # 123 # Warning: Buried unsatisfied hydrogen bond acceptors The buried side-chain hydrogen bond acceptors listed in the table below are not involved in a hydrogen bond in the optimized hydrogen bond network. Side-chain hydrogen bond acceptors that are buried inside the protein normally form hydrogen bonds within the protein. If there are any not hydrogen bonded in the optimized hydrogen bond network they will be listed here. Waters are not listed by this option. 45 GLN ( 68-) A 1 OE1 79 ASP ( 102-) A 1 OD2 124 ASP ( 147-) A 1 OD2 339 ASP ( 161-) A 2 OD1 339 ASP ( 161-) A 2 OD2 447 GLN ( 68-) A 3 OE1 451 ASN ( 72-) A 3 OD1 455 GLU ( 76-) A 3 OE2 490 ASN ( 111-) A 3 OD1 499 ASP ( 120-) A 3 OD1 548 GLN ( 169-) A 3 OE1 599 GLU ( 220-) A 3 OE2 659 HIS ( 79-) A 4 ND1 747 HIS ( 167-) A 4 ND1 748 GLN ( 168-) A 4 OE1 849 GLN ( 68-) A 5 OE1 857 GLU ( 76-) A 5 OE1 870 GLU ( 89-) A 5 OE2 928 ASP ( 147-) A 5 OD2 996 GLU ( 215-) A 5 OE1 1038 GLU ( 56-) A 6 OE1 1058 GLU ( 76-) A 6 OE1 1058 GLU ( 76-) A 6 OE2 1129 ASP ( 147-) A 6 OD1 1193 ASN ( 211-) A 6 OD1 1251 GLN ( 68-) A 7 OE1 1289 GLN ( 106-) A 7 OE1 1351 GLN ( 168-) A 7 OE1 1452 GLN ( 68-) A 8 OE1 1463 HIS ( 79-) A 8 ND1 1486 ASP ( 102-) A 8 OD1 1531 ASP ( 147-) A 8 OD1 1549 ASP ( 165-) A 8 OD1 1612 GLU ( 27-) A 9 OE2 1724 HIS ( 139-) A 9 NE2 1732 ASP ( 147-) A 9 OD2 1752 HIS ( 167-) A 9 ND1 1753 GLN ( 168-) A 9 OE1 1854 GLN ( 68-) A 10 OE1 1862 GLU ( 76-) A 10 OE1 1862 GLU ( 76-) A 10 OE2 1868 GLN ( 82-) A 10 OE1 1925 HIS ( 139-) A 10 NE2 1938 ASN ( 152-) A 10 OD1 1946 ASN ( 160-) A 10 OD1 1952 ASN ( 166-) A 10 OD1 1959 ASP ( 173-) A 10 OD1 # 124 # Note: Content of the PDB file as interpreted by WHAT IF Content of the PDB file as interpreted by WHAT IF. WHAT IF has read your PDB file, and stored it internally in what is called 'the soup'. The content of this soup is listed here. An extensive explanation of all frequently used WHAT IF output formats can be found at http://swift.cmbi.ru.nl/. Look under output formats. A course on reading this 'Molecules' table is part of the WHAT\_CHECK web pages [REF]. 1 1 ( 24) 201 ( 224) A Protein Mod 1 2JZC.pdb 2 202 ( 24) 402 ( 224) A Protein Mod 2 2JZC.pdb 3 403 ( 24) 603 ( 224) A Protein Mod 3 2JZC.pdb 4 604 ( 24) 804 ( 224) A Protein Mod 4 2JZC.pdb 5 805 ( 24) 1005 ( 224) A Protein Mod 5 2JZC.pdb 6 1006 ( 24) 1206 ( 224) A Protein Mod 6 2JZC.pdb 7 1207 ( 24) 1407 ( 224) A Protein Mod 7 2JZC.pdb 8 1408 ( 24) 1608 ( 224) A Protein Mod 8 2JZC.pdb 9 1609 ( 24) 1809 ( 224) A Protein Mod 9 2JZC.pdb 10 1810 ( 24) 2010 ( 224) A Protein Mod 10 2JZC.pdb 11 2011 ( 224) 2011 ( 224) A S O2 <- 201 1 2JZC.pdb 12 2012 ( 224) 2012 ( 224) A S O2 <- 402 2 2JZC.pdb 13 2013 ( 224) 2013 ( 224) A S O2 <- 603 3 2JZC.pdb 14 2014 ( 224) 2014 ( 224) A S O2 <- 804 4 2JZC.pdb 15 2015 ( 224) 2015 ( 224) A S O2 <- 1005 5 2JZC.pdb 16 2016 ( 224) 2016 ( 224) A S O2 <- 1206 6 2JZC.pdb 17 2017 ( 224) 2017 ( 224) A S O2 <- 1407 7 2JZC.pdb 18 2018 ( 224) 2018 ( 224) A S O2 <- 1608 8 2JZC.pdb 19 2019 ( 224) 2019 ( 224) A S O2 <- 1809 9 2JZC.pdb 20 2020 ( 224) 2020 ( 224) A S O2 <- 2010 10 2JZC.pdb # 125 # Warning: No crystallisation information No, or very inadequate, crystallisation information was observed upon reading the PDB file header records. This information should be available in the form of a series of REMARK 280 lines. Without this information a few things, such as checking ions in the structure, cannot be performed optimally. # 126 # Note: No ions (of a type we can validate) in structure Since there are no ions in the structure of a type we can validate, this check will not be executed. Since there are no waters, the water check has been skipped. SOUP contains no water: # 127 # Note: Summary report for users of a structure This is an overall summary of the quality of the structure as compared with current reliable structures. This summary is most useful for biologists seeking a good structure to use for modelling calculations. The second part of the table mostly gives an impression of how well the model conforms to common refinement restraint values. The first part of the table shows a number of restraint-independent quality indicators. Structure Z-scores, positive is better than average: 1st generation packing quality : -3.436 2nd generation packing quality : -4.424 (bad) Ramachandran plot appearance : -4.617 (bad) chi-1/chi-2 rotamer normality : -2.103 Backbone conformation : -1.421 RMS Z-scores, should be close to 1.0: Bond lengths : 0.742 Bond angles : 0.780 Omega angle restraints : 0.176 (tight) Side chain planarity : 0.274 (tight) Improper dihedral distribution : 0.675 Inside/Outside distribution : 1.127 ============== WHAT IF G.Vriend, WHAT IF: a molecular modelling and drug design program, J. Mol. Graph. 8, 52--56 (1990). WHAT_CHECK (verification routines from WHAT IF) R.W.W.Hooft, G.Vriend, C.Sander and E.E.Abola, Errors in protein structures Nature 381, 272 (1996). (see also http://swift.cmbi.ru.nl/gv/whatcheck for a course and extra inform Bond lengths and angles, protein residues R.Engh and R.Huber, Accurate bond and angle parameters for X-ray protein structure refinement, Acta Crystallogr. A47, 392--400 (1991). Bond lengths and angles, DNA/RNA G.Parkinson, J.Voitechovsky, L.Clowney, A.T.Bruenger and H.Berman, New parameters for the refinement of nucleic acid-containing structures Acta Crystallogr. D52, 57--64 (1996). DSSP W.Kabsch and C.Sander, Dictionary of protein secondary structure: pattern recognition of hydrogen bond and geometrical features Biopolymers 22, 2577--2637 (1983). Hydrogen bond networks R.W.W.Hooft, C.Sander and G.Vriend, Positioning hydrogen atoms by optimizing hydrogen bond networks in protein structures PROTEINS, 26, 363--376 (1996). Matthews' Coefficient B.W.Matthews Solvent content of Protein Crystals J. Mol. Biol. 33, 491--497 (1968). Protein side chain planarity R.W.W. Hooft, C. Sander and G. Vriend, Verification of protein structures: side-chain planarity J. Appl. Cryst. 29, 714--716 (1996). Puckering parameters D.Cremer and J.A.Pople, A general definition of ring puckering coordinates J. Am. Chem. Soc. 97, 1354--1358 (1975). Quality Control G.Vriend and C.Sander, Quality control of protein models: directional atomic contact analysis, J. Appl. Cryst. 26, 47--60 (1993). Ramachandran plot G.N.Ramachandran, C.Ramakrishnan and V.Sasisekharan, Stereochemistry of Polypeptide Chain Conformations J. Mol. Biol. 7, 95--99 (1963). Symmetry Checks R.W.W.Hooft, C.Sander and G.Vriend, Reconstruction of symmetry related molecules from protein data bank (PDB) files J. Appl. Cryst. 27, 1006--1009 (1994). Ion Checks I.D.Brown and K.K.Wu, Empirical Parameters for Calculating Cation-Oxygen Bond Valences Acta Cryst. B32, 1957--1959 (1975). M.Nayal and E.Di Cera, Valence Screening of Water in Protein Crystals Reveals Potential Na+ Binding Sites J.Mol.Biol. 256 228--234 (1996). P.Mueller, S.Koepke and G.M.Sheldrick, Is the bond-valence method able to identify metal atoms in protein structures? Acta Cryst. D 59 32--37 (2003). Checking checks K.Wilson, C.Sander, R.W.W.Hooft, G.Vriend, et al. Who checks the checkers J.Mol.Biol. (1998) 276,417-436. python-csb-1.2.3+dfsg.orig/csb/test/data/3p1u.pdb0000666000000000000000000535673412266476572020151 0ustar rootrootHEADER SUGAR BINDING PROTEIN 30-SEP-10 3P1U TITLE CRYSTAL STRUCTURE OF A SUSD HOMOLOG (BDI_0600) FROM PARABACTEROIDES TITLE 2 DISTASONIS ATCC 8503 AT 2.05 A RESOLUTION COMPND MOL_ID: 1; COMPND 2 MOLECULE: SUSD HOMOLOG; COMPND 3 CHAIN: A, B; COMPND 4 FRAGMENT: SEQUENCE DATABASE RESIDUES 26-553; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PARABACTEROIDES DISTASONIS ATCC 8503; SOURCE 3 ORGANISM_TAXID: 435591; SOURCE 4 STRAIN: DSM 20701 / NCTC 11152; SOURCE 5 ATCC: 8503; SOURCE 6 GENE: BDI_0600; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: SPEEDET KEYWDS STRUCTURAL GENOMICS, JOINT CENTER FOR STRUCTURAL GENOMICS, JCSG, KEYWDS 2 PROTEIN STRUCTURE INITIATIVE, PSI-BIOLOGY, SUGAR BINDING PROTEIN EXPDTA X-RAY DIFFRACTION AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) REVDAT 2 20-JUL-11 3P1U 1 KEYWDS REVDAT 1 03-NOV-10 3P1U 0 JRNL AUTH JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) JRNL TITL CRYSTAL STRUCTURE OF A SUSD HOMOLOG (YP_001301998.1) FROM JRNL TITL 2 PARABACTEROIDES DISTASONIS ATCC 8503 AT 2.05 A RESOLUTION JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. 2.05 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : BUSTER 2.8.0 REMARK 3 AUTHORS : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER, REMARK 3 : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN, REMARK 3 : WOMACK,MATTHEWS,TEN EYCK,TRONRUD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.05 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 28.70 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : NULL REMARK 3 NUMBER OF REFLECTIONS : 69269 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING + TEST SET) : 0.244 REMARK 3 R VALUE (WORKING SET) : 0.243 REMARK 3 FREE R VALUE : 0.265 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.060 REMARK 3 FREE R VALUE TEST SET COUNT : 3503 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 20 REMARK 3 BIN RESOLUTION RANGE HIGH (ANGSTROMS) : 2.05 REMARK 3 BIN RESOLUTION RANGE LOW (ANGSTROMS) : 2.10 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING + TEST SET) : 5083 REMARK 3 BIN R VALUE (WORKING + TEST SET) : 0.2027 REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 4834 REMARK 3 BIN R VALUE (WORKING SET) : 0.2017 REMARK 3 BIN FREE R VALUE : 0.2216 REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 4.90 REMARK 3 BIN FREE R VALUE TEST SET COUNT : 249 REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 8073 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 5 REMARK 3 SOLVENT ATOMS : 592 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 16.65 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 18.77 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 1.63020 REMARK 3 B22 (A**2) : 1.63020 REMARK 3 B33 (A**2) : -3.26040 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 0.00000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 DPI (BLOW EQ-10) BASED ON R VALUE (A) : NULL REMARK 3 DPI (BLOW EQ-9) BASED ON FREE R VALUE (A) : NULL REMARK 3 DPI (CRUICKSHANK) BASED ON R VALUE (A) : NULL REMARK 3 DPI (CRUICKSHANK) BASED ON FREE R VALUE (A) : NULL REMARK 3 REMARK 3 REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797 REMARK 3 CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.854 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.840 REMARK 3 REMARK 3 NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15 REMARK 3 TERM COUNT WEIGHT FUNCTION. REMARK 3 BOND LENGTHS : 8338 ; 2.000 ; HARMONIC REMARK 3 BOND ANGLES : 11343 ; 10.000 ; HARMONIC REMARK 3 TORSION ANGLES : 2866 ; 10.000 ; SINUSOIDAL REMARK 3 TRIGONAL CARBON PLANES : 233 ; 2.000 ; HARMONIC REMARK 3 GENERAL PLANES : 1216 ; 5.000 ; HARMONIC REMARK 3 ISOTROPIC THERMAL FACTORS : 8338 ; 20.000 ; HARMONIC REMARK 3 BAD NON-BONDED CONTACTS : NULL ; NULL ; NULL REMARK 3 IMPROPER TORSIONS : NULL ; NULL ; NULL REMARK 3 PSEUDOROTATION ANGLES : NULL ; NULL ; NULL REMARK 3 CHIRAL IMPROPER TORSION : 1085 ; 5.000 ; SEMIHARMONIC REMARK 3 SUM OF OCCUPANCIES : NULL ; NULL ; NULL REMARK 3 UTILITY DISTANCES : NULL ; NULL ; NULL REMARK 3 UTILITY ANGLES : NULL ; NULL ; NULL REMARK 3 UTILITY TORSION : NULL ; NULL ; NULL REMARK 3 IDEAL-DIST CONTACT TERM : 10979 ; 4.000 ; SEMIHARMONIC REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.010 REMARK 3 BOND ANGLES (DEGREES) : 0.37 REMARK 3 PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.85 REMARK 3 OTHER TORSION ANGLES (DEGREES) : 13.57 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 2 REMARK 3 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: chain A REMARK 3 ORIGIN FOR THE GROUP (A): -42.4473 13.0140 75.1758 REMARK 3 T TENSOR REMARK 3 T11: -0.0868 T22: -0.0585 REMARK 3 T33: -0.0542 T12: 0.0021 REMARK 3 T13: 0.0087 T23: 0.0234 REMARK 3 L TENSOR REMARK 3 L11: 0.2527 L22: 0.3714 REMARK 3 L33: 0.2603 L12: 0.0579 REMARK 3 L13: -0.0213 L23: -0.0252 REMARK 3 S TENSOR REMARK 3 S11: -0.0018 S12: 0.0112 S13: -0.0026 REMARK 3 S21: 0.0008 S22: -0.0027 S23: 0.0222 REMARK 3 S31: -0.0026 S32: -0.0458 S33: 0.0045 REMARK 3 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: chain B REMARK 3 ORIGIN FOR THE GROUP (A): -43.6159 -8.6921 127.6560 REMARK 3 T TENSOR REMARK 3 T11: -0.0933 T22: -0.0809 REMARK 3 T33: -0.0385 T12: -0.0040 REMARK 3 T13: 0.0047 T23: 0.0247 REMARK 3 L TENSOR REMARK 3 L11: 0.3152 L22: 0.4956 REMARK 3 L33: 0.2410 L12: -0.0961 REMARK 3 L13: 0.0868 L23: -0.0773 REMARK 3 S TENSOR REMARK 3 S11: 0.0223 S12: 0.0020 S13: -0.0093 REMARK 3 S21: 0.0504 S22: 0.0119 S23: 0.0521 REMARK 3 S31: -0.0243 S32: -0.0104 S33: -0.0342 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: 1. A MET-INHIBITION PROTOCOL WAS USED REMARK 3 FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE REMARK 3 OCCUPANCY OF THE SE ATOMS IN THE MSE RESIDUES WAS REDUCED TO 0.75 REMARK 3 FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET REMARK 3 INCORPORATION. 2. SULFATE FROM THE CRYSTALLIZATION BUFFER IS REMARK 3 MODELED INTO THE STRUCTURE. 3. ATOM RECORD CONTAINS SUM OF TLS REMARK 3 AND RESIDUAL B ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U REMARK 3 FACTORS. 4. LYS 64 ON THE A AND B SUBUNITS AND PRO 462 ON THE A REMARK 3 AND B SUBUNITS ARE RAMACHANDRAN OUTLIERS, BUT THEIR MODELING IS REMARK 3 SUPPORTED BY ELECTRON DENSITY. 5. THE R AND R-FREE VALUES ARE REMARK 3 ELEVATED COMPARED WITH OTHER STRUCTURES IN THE PDB REFINED AT THE REMARK 3 SAME RESOLUTION, AND THIS CAN LIKELY BE ATTRIBUTED TO REMARK 3 UNIDENTIFIED CRYSTAL DISORDERS THAT RESULT IN REDUCED DATA REMARK 3 QUALITY. 6. THE REFINEMENT WAS RESTRAINED AGAINST THE MAD PHASES. REMARK 4 REMARK 4 3P1U COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-OCT-10. REMARK 100 THE RCSB ID CODE IS RCSB061851. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 11-JUN-09 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 4.47 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : SSRL REMARK 200 BEAMLINE : BL11-1 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.91837,0.97916,0.97860 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 325 MM CCD REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MOSFLM REMARK 200 DATA SCALING SOFTWARE : SCALA REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 69272 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.050 REMARK 200 RESOLUTION RANGE LOW (A) : 28.701 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 100.0 REMARK 200 DATA REDUNDANCY : 5.700 REMARK 200 R MERGE (I) : 0.25200 REMARK 200 R SYM (I) : 0.25200 REMARK 200 FOR THE DATA SET : 7.3000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.05 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.10 REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0 REMARK 200 DATA REDUNDANCY IN SHELL : 5.70 REMARK 200 R MERGE FOR SHELL (I) : 0.96500 REMARK 200 R SYM FOR SHELL (I) : 0.96500 REMARK 200 FOR SHELL : 0.800 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: MAD REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MAD REMARK 200 SOFTWARE USED: SOLVE REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 47.72 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.35 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 1.13M AMMONIUM SULFATE, 0.1M PHOSPHATE REMARK 280 -CITRATE PH 4.47, NANODROP, VAPOR DIFFUSION, SITTING DROP, REMARK 280 TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 6 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -Y,X-Y,Z REMARK 290 3555 -X+Y,-X,Z REMARK 290 4555 -X,-Y,Z REMARK 290 5555 Y,-X+Y,Z REMARK 290 6555 X-Y,X,Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 5 0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 5 -0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 6 0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 6 0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 2 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 APPLY THE FOLLOWING TO CHAINS: B REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 GLY A 0 REMARK 465 ASN A 26 REMARK 465 GLU A 27 REMARK 465 ASN A 28 REMARK 465 PRO A 29 REMARK 465 ASP A 30 REMARK 465 LYS A 31 REMARK 465 PRO A 32 REMARK 465 THR A 33 REMARK 465 ASP A 34 REMARK 465 ASP A 35 REMARK 465 VAL A 36 REMARK 465 ASN A 37 REMARK 465 TYR A 38 REMARK 465 GLY B 0 REMARK 465 ASN B 26 REMARK 465 GLU B 27 REMARK 465 ASN B 28 REMARK 465 PRO B 29 REMARK 465 ASP B 30 REMARK 465 LYS B 31 REMARK 465 PRO B 32 REMARK 465 THR B 33 REMARK 465 ASP B 34 REMARK 465 ASP B 35 REMARK 465 VAL B 36 REMARK 465 ASN B 37 REMARK 465 TYR B 38 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 ASN A 39 CG OD1 REMARK 470 MSE A 40 CG SE CE REMARK 470 GLU A 116 CG CD OE1 OE2 REMARK 470 LYS A 117 CE NZ REMARK 470 ASP A 118 CG OD1 OD2 REMARK 470 LYS A 119 CG CD CE NZ REMARK 470 LYS A 162 CE NZ REMARK 470 ASP A 176 CG OD1 OD2 REMARK 470 LYS A 200 CG CD CE NZ REMARK 470 GLN A 298 CG CD OE1 NE2 REMARK 470 VAL A 301 CG1 CG2 REMARK 470 TYR A 367 CG CD1 CD2 CE1 CE2 CZ OH REMARK 470 GLN A 442 CG CD OE1 NE2 REMARK 470 LYS A 526 CE NZ REMARK 470 LYS A 553 CD CE REMARK 470 ASN B 39 CG OD1 REMARK 470 MSE B 40 CG SE CE REMARK 470 LYS B 117 CG CD CE NZ REMARK 470 LYS B 119 CG CD CE NZ REMARK 470 SER B 185 OG REMARK 470 GLN B 298 CG CD OE1 NE2 REMARK 470 LYS B 429 CE NZ REMARK 470 GLN B 442 CG CD OE1 NE2 REMARK 470 LYS B 524 CD CE NZ REMARK 470 LYS B 553 CG CD CE NZ REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 ILE A 54 77.11 61.44 REMARK 500 ASN A 58 -75.06 -112.80 REMARK 500 LYS A 64 -81.20 -91.90 REMARK 500 GLN A 67 -85.95 -138.88 REMARK 500 ASN A 290 -44.96 69.84 REMARK 500 LEU A 464 30.13 -98.69 REMARK 500 ASP A 487 104.23 -38.85 REMARK 500 ASN A 518 41.84 -142.28 REMARK 500 ILE B 54 76.00 61.77 REMARK 500 ASN B 58 -74.65 -113.10 REMARK 500 LYS B 64 -81.31 -91.83 REMARK 500 GLN B 67 -85.66 -138.88 REMARK 500 ASP B 118 88.14 -161.23 REMARK 500 ASN B 290 -45.13 70.18 REMARK 500 LEU B 464 32.32 -98.34 REMARK 500 ASP B 487 104.28 -38.75 REMARK 500 ASN B 518 41.72 -142.13 REMARK 500 REMARK 500 REMARK: NULL REMARK 525 REMARK 525 SOLVENT REMARK 525 REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER; REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE REMARK 525 NUMBER; I=INSERTION CODE): REMARK 525 REMARK 525 M RES CSSEQI REMARK 525 HOH B 744 DISTANCE = 5.15 ANGSTROMS REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 554 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 394774 RELATED DB: TARGETDB REMARK 999 REMARK 999 SEQUENCE REMARK 999 THE CONSTRUCT (RESIDUES 26-553) WAS EXPRESSED WITH A PURIFICATION REMARK 999 TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE REMARK 999 LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE. DBREF 3P1U A 26 553 UNP A6L9L2 A6L9L2_PARD8 26 553 DBREF 3P1U B 26 553 UNP A6L9L2 A6L9L2_PARD8 26 553 SEQADV 3P1U GLY A 0 UNP A6L9L2 LEADER SEQUENCE SEQADV 3P1U GLY B 0 UNP A6L9L2 LEADER SEQUENCE SEQRES 1 A 529 GLY ASN GLU ASN PRO ASP LYS PRO THR ASP ASP VAL ASN SEQRES 2 A 529 TYR ASN MSE ASN GLU PRO ARG LEU ALA SER THR LEU ARG SEQRES 3 A 529 GLY GLY LEU ILE ILE GLU GLY ASN VAL GLU GLN ARG LEU SEQRES 4 A 529 LYS PRO LEU GLN ILE ASP PHE TYR SER GLN MSE THR VAL SEQRES 5 A 529 ASP GLY GLY GLY TRP GLY THR LYS ASN TYR ILE GLN ASP SEQRES 6 A 529 ASP GLU TRP ASN ASN LEU VAL TRP GLU GLU TYR LEU LYS SEQRES 7 A 529 GLN ILE ALA SER ILE ASN ILE VAL ILE ARG SER LEU THR SEQRES 8 A 529 GLU LYS ASP LYS ASP ALA TYR ALA ASN THR ILE ALA PHE SEQRES 9 A 529 ALA ARG ILE TRP ARG VAL TYR VAL HIS THR LEU ALA ALA SEQRES 10 A 529 ASP LYS PHE GLY PRO MSE PRO PHE PRO ALA TYR GLU ILE SEQRES 11 A 529 VAL GLU ALA ASN PRO PRO TYR LYS SER LEU LYS ASP ILE SEQRES 12 A 529 TYR ASP GLU TYR PHE ARG GLU LEU ASP ALA ALA ILE ASN SEQRES 13 A 529 GLY PHE ASN ASP SER ALA GLN PRO ILE PHE SER ASP ALA SEQRES 14 A 529 GLY ILE ASP LEU ILE TYR LYS ASN ASP VAL SER LYS TRP SEQRES 15 A 529 LYS ARG PHE ALA ASN SER LEU ARG LEU ARG LEU ALA VAL SEQRES 16 A 529 ARG LEU THR GLU VAL ASP GLN GLU LYS CYS ILE ALA GLU SEQRES 17 A 529 ALA ASN ALA ALA ILE SER SER PRO ALA GLY LEU ILE SER SEQRES 18 A 529 ASP LYS ALA ASP ASN ALA TYR MSE PRO PRO LYS ALA ASP SEQRES 19 A 529 GLY SER TRP GLY GLN ASP TYR ASN TYR THR MSE PHE GLN SEQRES 20 A 529 ILE THR TRP SER GLY PRO ILE CYS MSE SER LYS SER VAL SEQRES 21 A 529 GLU LYS LEU VAL THR ASN ILE GLY GLY VAL ALA TRP PRO SEQRES 22 A 529 GLN GLY VAL VAL ASN GLN THR SER GLY VAL ALA VAL SER SEQRES 23 A 529 SER VAL HIS PRO GLU LYS VAL ASP PRO ARG ALA PRO LYS SEQRES 24 A 529 ILE PHE GLN PRO GLY ILE GLU ASN GLY ASP TRP LYS GLY SEQRES 25 A 529 LEU VAL TYR GLY PRO LYS ALA GLU GLU ALA ASN THR GLY SEQRES 26 A 529 ILE TYR GLN SER LYS GLN CYS ALA GLU LEU GLY PHE ILE SEQRES 27 A 529 ILE LYS ASP GLY TYR PRO TYR LYS SER ARG PRO TYR ASP SEQRES 28 A 529 LEU PHE LEU SER GLU GLU VAL HIS PHE LEU LYS ALA GLU SEQRES 29 A 529 LEU TYR ALA ARG GLY PHE ILE ALA GLY ASP ALA LYS SER SEQRES 30 A 529 GLU TYR GLU ALA GLY VAL ARG ALA SER PHE ALA THR TRP SEQRES 31 A 529 GLY VAL THR SER GLU VAL ASP ASP TYR LEU THR SER THR SEQRES 32 A 529 GLU LYS ASN GLU ALA GLY THR SER ALA ARG TYR ASP ASP SEQRES 33 A 529 GLN GLN GLY ALA GLY ASN THR ALA LEU GLU LYS ILE ILE SEQRES 34 A 529 THR GLN LYS TYR ILE ALA GLY ILE PRO ASP LEU ALA GLN SEQRES 35 A 529 GLU GLY TRP ASN ASP LYS ARG ARG LEU ASN LEU PRO ARG SEQRES 36 A 529 LEU ASP VAL ALA VAL TYR ARG ASP GLN ALA VAL TYR ASN SEQRES 37 A 529 ASN ASN ASP LYS ASP ILE LEU LYS SER ALA ASN PHE ILE SEQRES 38 A 529 LYS ARG MSE ARG TYR PRO THR LYS GLU SER LEU ILE ASN SEQRES 39 A 529 ALA THR GLU TYR GLU LYS GLY LYS SER MSE LEU GLY GLY SEQRES 40 A 529 LYS GLY ASP ILE VAL SER THR PRO LEU TRP TRP ASP LYS SEQRES 41 A 529 ASN SER ASN TYR CYS THR SER SER LYS SEQRES 1 B 529 GLY ASN GLU ASN PRO ASP LYS PRO THR ASP ASP VAL ASN SEQRES 2 B 529 TYR ASN MSE ASN GLU PRO ARG LEU ALA SER THR LEU ARG SEQRES 3 B 529 GLY GLY LEU ILE ILE GLU GLY ASN VAL GLU GLN ARG LEU SEQRES 4 B 529 LYS PRO LEU GLN ILE ASP PHE TYR SER GLN MSE THR VAL SEQRES 5 B 529 ASP GLY GLY GLY TRP GLY THR LYS ASN TYR ILE GLN ASP SEQRES 6 B 529 ASP GLU TRP ASN ASN LEU VAL TRP GLU GLU TYR LEU LYS SEQRES 7 B 529 GLN ILE ALA SER ILE ASN ILE VAL ILE ARG SER LEU THR SEQRES 8 B 529 GLU LYS ASP LYS ASP ALA TYR ALA ASN THR ILE ALA PHE SEQRES 9 B 529 ALA ARG ILE TRP ARG VAL TYR VAL HIS THR LEU ALA ALA SEQRES 10 B 529 ASP LYS PHE GLY PRO MSE PRO PHE PRO ALA TYR GLU ILE SEQRES 11 B 529 VAL GLU ALA ASN PRO PRO TYR LYS SER LEU LYS ASP ILE SEQRES 12 B 529 TYR ASP GLU TYR PHE ARG GLU LEU ASP ALA ALA ILE ASN SEQRES 13 B 529 GLY PHE ASN ASP SER ALA GLN PRO ILE PHE SER ASP ALA SEQRES 14 B 529 GLY ILE ASP LEU ILE TYR LYS ASN ASP VAL SER LYS TRP SEQRES 15 B 529 LYS ARG PHE ALA ASN SER LEU ARG LEU ARG LEU ALA VAL SEQRES 16 B 529 ARG LEU THR GLU VAL ASP GLN GLU LYS CYS ILE ALA GLU SEQRES 17 B 529 ALA ASN ALA ALA ILE SER SER PRO ALA GLY LEU ILE SER SEQRES 18 B 529 ASP LYS ALA ASP ASN ALA TYR MSE PRO PRO LYS ALA ASP SEQRES 19 B 529 GLY SER TRP GLY GLN ASP TYR ASN TYR THR MSE PHE GLN SEQRES 20 B 529 ILE THR TRP SER GLY PRO ILE CYS MSE SER LYS SER VAL SEQRES 21 B 529 GLU LYS LEU VAL THR ASN ILE GLY GLY VAL ALA TRP PRO SEQRES 22 B 529 GLN GLY VAL VAL ASN GLN THR SER GLY VAL ALA VAL SER SEQRES 23 B 529 SER VAL HIS PRO GLU LYS VAL ASP PRO ARG ALA PRO LYS SEQRES 24 B 529 ILE PHE GLN PRO GLY ILE GLU ASN GLY ASP TRP LYS GLY SEQRES 25 B 529 LEU VAL TYR GLY PRO LYS ALA GLU GLU ALA ASN THR GLY SEQRES 26 B 529 ILE TYR GLN SER LYS GLN CYS ALA GLU LEU GLY PHE ILE SEQRES 27 B 529 ILE LYS ASP GLY TYR PRO TYR LYS SER ARG PRO TYR ASP SEQRES 28 B 529 LEU PHE LEU SER GLU GLU VAL HIS PHE LEU LYS ALA GLU SEQRES 29 B 529 LEU TYR ALA ARG GLY PHE ILE ALA GLY ASP ALA LYS SER SEQRES 30 B 529 GLU TYR GLU ALA GLY VAL ARG ALA SER PHE ALA THR TRP SEQRES 31 B 529 GLY VAL THR SER GLU VAL ASP ASP TYR LEU THR SER THR SEQRES 32 B 529 GLU LYS ASN GLU ALA GLY THR SER ALA ARG TYR ASP ASP SEQRES 33 B 529 GLN GLN GLY ALA GLY ASN THR ALA LEU GLU LYS ILE ILE SEQRES 34 B 529 THR GLN LYS TYR ILE ALA GLY ILE PRO ASP LEU ALA GLN SEQRES 35 B 529 GLU GLY TRP ASN ASP LYS ARG ARG LEU ASN LEU PRO ARG SEQRES 36 B 529 LEU ASP VAL ALA VAL TYR ARG ASP GLN ALA VAL TYR ASN SEQRES 37 B 529 ASN ASN ASP LYS ASP ILE LEU LYS SER ALA ASN PHE ILE SEQRES 38 B 529 LYS ARG MSE ARG TYR PRO THR LYS GLU SER LEU ILE ASN SEQRES 39 B 529 ALA THR GLU TYR GLU LYS GLY LYS SER MSE LEU GLY GLY SEQRES 40 B 529 LYS GLY ASP ILE VAL SER THR PRO LEU TRP TRP ASP LYS SEQRES 41 B 529 ASN SER ASN TYR CYS THR SER SER LYS MODRES 3P1U MSE A 40 MET SELENOMETHIONINE MODRES 3P1U MSE A 74 MET SELENOMETHIONINE MODRES 3P1U MSE A 147 MET SELENOMETHIONINE MODRES 3P1U MSE A 253 MET SELENOMETHIONINE MODRES 3P1U MSE A 269 MET SELENOMETHIONINE MODRES 3P1U MSE A 280 MET SELENOMETHIONINE MODRES 3P1U MSE A 508 MET SELENOMETHIONINE MODRES 3P1U MSE A 528 MET SELENOMETHIONINE MODRES 3P1U MSE B 40 MET SELENOMETHIONINE MODRES 3P1U MSE B 74 MET SELENOMETHIONINE MODRES 3P1U MSE B 147 MET SELENOMETHIONINE MODRES 3P1U MSE B 253 MET SELENOMETHIONINE MODRES 3P1U MSE B 269 MET SELENOMETHIONINE MODRES 3P1U MSE B 280 MET SELENOMETHIONINE MODRES 3P1U MSE B 508 MET SELENOMETHIONINE MODRES 3P1U MSE B 528 MET SELENOMETHIONINE HET MSE A 40 5 HET MSE A 74 8 HET MSE A 147 8 HET MSE A 253 8 HET MSE A 269 8 HET MSE A 280 8 HET MSE A 508 8 HET MSE A 528 8 HET MSE B 40 5 HET MSE B 74 8 HET MSE B 147 8 HET MSE B 253 8 HET MSE B 269 8 HET MSE B 280 8 HET MSE B 508 8 HET MSE B 528 8 HET SO4 B 554 5 HETNAM MSE SELENOMETHIONINE HETNAM SO4 SULFATE ION FORMUL 1 MSE 16(C5 H11 N O2 SE) FORMUL 3 SO4 O4 S 2- FORMUL 4 HOH *592(H2 O) HELIX 1 1 ASN A 41 ILE A 54 1 14 HELIX 2 2 ASN A 58 LYS A 64 1 7 HELIX 3 3 GLN A 67 GLN A 73 1 7 HELIX 4 4 TRP A 81 TYR A 86 5 6 HELIX 5 5 ASP A 89 LYS A 119 1 31 HELIX 6 6 TYR A 122 GLY A 145 1 24 HELIX 7 7 SER A 163 PHE A 182 1 20 HELIX 8 8 ASP A 192 ASP A 196 5 5 HELIX 9 9 ASP A 202 ARG A 220 1 19 HELIX 10 10 ASP A 225 SER A 239 1 15 HELIX 11 11 ASP A 246 ASN A 250 5 5 HELIX 12 12 ASN A 266 ILE A 272 1 7 HELIX 13 13 SER A 281 THR A 289 1 9 HELIX 14 14 ARG A 320 ILE A 324 1 5 HELIX 15 15 LYS A 342 ALA A 346 5 5 HELIX 16 16 THR A 348 CYS A 356 5 9 HELIX 17 17 LEU A 378 ARG A 392 1 15 HELIX 18 18 ASP A 398 TRP A 414 1 17 HELIX 19 19 VAL A 416 THR A 425 1 10 HELIX 20 20 THR A 447 ALA A 459 1 13 HELIX 21 21 LEU A 464 ASN A 476 1 13 HELIX 22 22 LYS A 500 PHE A 504 5 5 HELIX 23 23 LYS A 513 ASN A 518 1 6 HELIX 24 24 ASN A 518 GLY A 530 1 13 HELIX 25 25 MSE B 40 ILE B 54 1 15 HELIX 26 26 ASN B 58 LYS B 64 1 7 HELIX 27 27 GLN B 67 GLN B 73 1 7 HELIX 28 28 TRP B 81 TYR B 86 5 6 HELIX 29 29 ASP B 89 LYS B 119 1 31 HELIX 30 30 TYR B 122 GLY B 145 1 24 HELIX 31 31 SER B 163 PHE B 182 1 20 HELIX 32 32 ASP B 192 ASP B 196 5 5 HELIX 33 33 ASP B 202 ARG B 220 1 19 HELIX 34 34 ASP B 225 SER B 239 1 15 HELIX 35 35 ASP B 246 ASN B 250 5 5 HELIX 36 36 ASN B 266 ILE B 272 1 7 HELIX 37 37 SER B 281 THR B 289 1 9 HELIX 38 38 ARG B 320 ILE B 324 1 5 HELIX 39 39 LYS B 342 ALA B 346 5 5 HELIX 40 40 THR B 348 CYS B 356 5 9 HELIX 41 41 LEU B 378 ARG B 392 1 15 HELIX 42 42 ASP B 398 TRP B 414 1 17 HELIX 43 43 VAL B 416 THR B 425 1 10 HELIX 44 44 THR B 447 ALA B 459 1 13 HELIX 45 45 LEU B 464 ASN B 476 1 13 HELIX 46 46 LYS B 500 PHE B 504 5 5 HELIX 47 47 LYS B 513 ASN B 518 1 6 HELIX 48 48 ASN B 518 GLY B 530 1 13 SHEET 1 A 2 VAL A 76 ASP A 77 0 SHEET 2 A 2 ILE A 278 CYS A 279 -1 O CYS A 279 N VAL A 76 SHEET 1 B 2 MSE A 147 PRO A 148 0 SHEET 2 B 2 TYR A 161 LYS A 162 -1 O LYS A 162 N MSE A 147 SHEET 1 C 2 ALA A 251 MSE A 253 0 SHEET 2 C 2 TYR A 374 PHE A 377 -1 O TYR A 374 N MSE A 253 SHEET 1 D 2 PHE A 325 GLN A 326 0 SHEET 2 D 2 GLU A 358 LEU A 359 -1 O GLU A 358 N GLN A 326 SHEET 1 E 2 ILE A 363 LYS A 364 0 SHEET 2 E 2 TYR A 367 PRO A 368 -1 O TYR A 367 N LYS A 364 SHEET 1 F 2 VAL B 76 ASP B 77 0 SHEET 2 F 2 ILE B 278 CYS B 279 -1 O CYS B 279 N VAL B 76 SHEET 1 G 2 MSE B 147 PRO B 148 0 SHEET 2 G 2 TYR B 161 LYS B 162 -1 O LYS B 162 N MSE B 147 SHEET 1 H 2 ALA B 251 MSE B 253 0 SHEET 2 H 2 TYR B 374 PHE B 377 -1 O TYR B 374 N MSE B 253 SHEET 1 I 2 PHE B 325 GLN B 326 0 SHEET 2 I 2 GLU B 358 LEU B 359 -1 O GLU B 358 N GLN B 326 SHEET 1 J 2 ILE B 363 LYS B 364 0 SHEET 2 J 2 TYR B 367 PRO B 368 -1 O TYR B 367 N LYS B 364 LINK C ASN A 39 N MSE A 40 1555 1555 1.36 LINK C MSE A 40 N ASN A 41 1555 1555 1.34 LINK C GLN A 73 N MSE A 74 1555 1555 1.36 LINK C MSE A 74 N THR A 75 1555 1555 1.36 LINK C PRO A 146 N MSE A 147 1555 1555 1.33 LINK C MSE A 147 N PRO A 148 1555 1555 1.36 LINK C TYR A 252 N MSE A 253 1555 1555 1.34 LINK C MSE A 253 N PRO A 254 1555 1555 1.35 LINK C THR A 268 N MSE A 269 1555 1555 1.35 LINK C MSE A 269 N PHE A 270 1555 1555 1.35 LINK C CYS A 279 N MSE A 280 1555 1555 1.34 LINK C MSE A 280 N SER A 281 1555 1555 1.34 LINK C ARG A 507 N MSE A 508 1555 1555 1.34 LINK C MSE A 508 N ARG A 509 1555 1555 1.35 LINK C SER A 527 N MSE A 528 1555 1555 1.36 LINK C MSE A 528 N LEU A 529 1555 1555 1.36 LINK C ASN B 39 N MSE B 40 1555 1555 1.35 LINK C MSE B 40 N ASN B 41 1555 1555 1.35 LINK C GLN B 73 N MSE B 74 1555 1555 1.36 LINK C MSE B 74 N THR B 75 1555 1555 1.35 LINK C PRO B 146 N MSE B 147 1555 1555 1.33 LINK C MSE B 147 N PRO B 148 1555 1555 1.36 LINK C TYR B 252 N MSE B 253 1555 1555 1.34 LINK C MSE B 253 N PRO B 254 1555 1555 1.35 LINK C THR B 268 N MSE B 269 1555 1555 1.35 LINK C MSE B 269 N PHE B 270 1555 1555 1.35 LINK C CYS B 279 N MSE B 280 1555 1555 1.34 LINK C MSE B 280 N SER B 281 1555 1555 1.34 LINK C ARG B 507 N MSE B 508 1555 1555 1.34 LINK C MSE B 508 N ARG B 509 1555 1555 1.34 LINK C SER B 527 N MSE B 528 1555 1555 1.36 LINK C MSE B 528 N LEU B 529 1555 1555 1.36 CISPEP 1 ILE A 461 PRO A 462 0 0.29 CISPEP 2 LEU A 477 PRO A 478 0 -2.10 CISPEP 3 ILE B 461 PRO B 462 0 0.69 CISPEP 4 LEU B 477 PRO B 478 0 -2.44 SITE 1 AC1 4 ARG A 130 ARG B 130 ALA B 177 HOH B1049 CRYST1 130.242 130.242 114.822 90.00 90.00 120.00 P 6 12 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.007678 0.004433 0.000000 0.00000 SCALE2 0.000000 0.008866 0.000000 0.00000 SCALE3 0.000000 0.000000 0.008709 0.00000 ATOM 1 N ASN A 39 -46.136 22.677 108.323 1.00 45.77 N ANISOU 1 N ASN A 39 6221 5889 5281 -83 409 -1 N ATOM 2 CA ASN A 39 -47.450 23.307 108.255 1.00 45.50 C ANISOU 2 CA ASN A 39 6172 5853 5262 -62 463 -23 C ATOM 3 C ASN A 39 -47.726 23.880 106.861 1.00 48.51 C ANISOU 3 C ASN A 39 6507 6222 5705 -36 461 -25 C ATOM 4 O ASN A 39 -48.722 23.517 106.238 1.00 47.77 O ANISOU 4 O ASN A 39 6373 6135 5642 -22 487 -17 O ATOM 5 CB ASN A 39 -47.582 24.397 109.322 1.00 46.77 C ANISOU 5 CB ASN A 39 6380 6006 5384 -63 488 -58 C HETATM 6 N MSE A 40 -46.834 24.784 106.368 1.00 44.83 N ANISOU 6 N MSE A 40 6045 5736 5254 -32 428 -36 N HETATM 7 CA MSE A 40 -46.989 25.408 105.051 1.00 44.02 C ANISOU 7 CA MSE A 40 5903 5619 5205 -10 423 -37 C HETATM 8 C MSE A 40 -46.416 24.503 103.946 1.00 45.68 C ANISOU 8 C MSE A 40 6075 5834 5446 -13 386 -5 C HETATM 9 O MSE A 40 -45.429 24.857 103.297 1.00 44.59 O ANISOU 9 O MSE A 40 5934 5684 5326 -15 348 -2 O HETATM 10 CB MSE A 40 -46.321 26.793 105.029 1.00 46.50 C ANISOU 10 CB MSE A 40 6239 5907 5521 -5 408 -62 C ATOM 11 N ASN A 41 -47.028 23.322 103.757 1.00 41.17 N ANISOU 11 N ASN A 41 5479 5281 4882 -15 397 17 N ATOM 12 CA ASN A 41 -46.588 22.354 102.750 1.00 39.82 C ANISOU 12 CA ASN A 41 5274 5115 4739 -19 367 45 C ATOM 13 C ASN A 41 -47.234 22.648 101.392 1.00 41.11 C ANISOU 13 C ASN A 41 5392 5274 4954 4 374 47 C ATOM 14 O ASN A 41 -46.705 22.240 100.354 1.00 40.05 O ANISOU 14 O ASN A 41 5233 5138 4847 5 346 65 O ATOM 15 CB ASN A 41 -46.927 20.919 103.201 1.00 40.74 C ANISOU 15 CB ASN A 41 5389 5251 4838 -34 375 68 C ATOM 16 CG ASN A 41 -46.339 20.540 104.544 1.00 66.86 C ANISOU 16 CG ASN A 41 8744 8565 8094 -57 367 70 C ATOM 17 OD1 ASN A 41 -47.043 20.100 105.453 1.00 62.56 O ANISOU 17 OD1 ASN A 41 8216 8034 7521 -65 398 70 O ATOM 18 ND2 ASN A 41 -45.031 20.700 104.693 1.00 60.84 N ANISOU 18 ND2 ASN A 41 8003 7795 7319 -68 325 73 N ATOM 19 N GLU A 42 -48.396 23.346 101.401 1.00 36.14 N ANISOU 19 N GLU A 42 4752 4644 4337 24 414 30 N ATOM 20 CA GLU A 42 -49.145 23.660 100.177 1.00 34.93 C ANISOU 20 CA GLU A 42 4554 4487 4231 47 422 32 C ATOM 21 C GLU A 42 -48.327 24.536 99.177 1.00 35.53 C ANISOU 21 C GLU A 42 4624 4543 4333 57 390 30 C ATOM 22 O GLU A 42 -48.269 24.208 97.988 1.00 34.36 O ANISOU 22 O GLU A 42 4442 4395 4217 63 372 46 O ATOM 23 CB GLU A 42 -50.490 24.321 100.515 1.00 36.72 C ANISOU 23 CB GLU A 42 4772 4715 4464 66 470 12 C ATOM 24 CG GLU A 42 -51.384 24.529 99.309 1.00 45.88 C ANISOU 24 CG GLU A 42 5884 5875 5673 90 479 17 C ATOM 25 CD GLU A 42 -52.783 24.979 99.660 1.00 62.38 C ANISOU 25 CD GLU A 42 7958 7969 7773 110 527 2 C ATOM 26 OE1 GLU A 42 -52.990 26.203 99.824 1.00 61.22 O ANISOU 26 OE1 GLU A 42 7822 7805 7632 129 543 -20 O ATOM 27 OE2 GLU A 42 -53.654 24.102 99.853 1.00 49.67 O ANISOU 27 OE2 GLU A 42 6328 6381 6165 105 551 11 O ATOM 28 N PRO A 43 -47.672 25.651 99.638 1.00 30.31 N ANISOU 28 N PRO A 43 3996 3863 3658 57 383 10 N ATOM 29 CA PRO A 43 -46.889 26.473 98.694 1.00 29.39 C ANISOU 29 CA PRO A 43 3874 3727 3568 64 354 9 C ATOM 30 C PRO A 43 -45.713 25.703 98.091 1.00 30.41 C ANISOU 30 C PRO A 43 3995 3860 3701 47 312 32 C ATOM 31 O PRO A 43 -45.332 25.962 96.943 1.00 29.72 O ANISOU 31 O PRO A 43 3885 3762 3643 55 292 41 O ATOM 32 CB PRO A 43 -46.410 27.653 99.558 1.00 31.80 C ANISOU 32 CB PRO A 43 4220 4011 3849 61 356 -18 C ATOM 33 CG PRO A 43 -47.286 27.630 100.772 1.00 36.91 C ANISOU 33 CG PRO A 43 4889 4668 4466 61 396 -35 C ATOM 34 CD PRO A 43 -47.628 26.209 101.003 1.00 32.26 C ANISOU 34 CD PRO A 43 4287 4104 3865 49 401 -14 C ATOM 35 N ARG A 44 -45.138 24.734 98.865 1.00 24.83 N ANISOU 35 N ARG A 44 3306 3165 2963 25 299 42 N ATOM 36 CA AARG A 44 -44.017 23.926 98.391 0.50 23.66 C ANISOU 36 CA AARG A 44 3150 3020 2819 10 260 64 C ATOM 37 CA BARG A 44 -44.014 23.925 98.393 0.50 23.80 C ANISOU 37 CA BARG A 44 3168 3038 2836 10 260 64 C ATOM 38 C ARG A 44 -44.470 22.939 97.309 1.00 26.48 C ANISOU 38 C ARG A 44 3466 3388 3205 16 259 86 C ATOM 39 O ARG A 44 -43.838 22.846 96.257 1.00 25.14 O ANISOU 39 O ARG A 44 3277 3214 3060 18 235 98 O ATOM 40 CB AARG A 44 -43.345 23.181 99.564 0.50 22.55 C ANISOU 40 CB AARG A 44 3040 2889 2638 -14 246 70 C ATOM 41 CB BARG A 44 -43.355 23.171 99.564 0.50 23.34 C ANISOU 41 CB BARG A 44 3140 2989 2739 -14 247 70 C ATOM 42 CG AARG A 44 -42.217 22.254 99.123 0.50 29.10 C ANISOU 42 CG AARG A 44 3860 3723 3475 -27 208 94 C ATOM 43 CG BARG A 44 -41.937 22.682 99.248 0.50 32.36 C ANISOU 43 CG BARG A 44 4282 4129 3884 -28 202 87 C ATOM 44 CD AARG A 44 -41.551 21.564 100.291 0.50 31.47 C ANISOU 44 CD AARG A 44 4190 4030 3736 -48 191 102 C ATOM 45 CD BARG A 44 -41.375 21.769 100.333 0.50 38.65 C ANISOU 45 CD BARG A 44 5104 4937 4643 -49 187 99 C ATOM 46 NE AARG A 44 -40.555 22.416 100.936 0.50 34.92 N ANISOU 46 NE AARG A 44 4658 4456 4153 -60 168 88 N ATOM 47 NE BARG A 44 -41.301 22.433 101.637 0.50 46.84 N ANISOU 47 NE BARG A 44 6184 5972 5640 -59 195 79 N ATOM 48 CZ AARG A 44 -39.279 22.469 100.567 0.50 47.25 C ANISOU 48 CZ AARG A 44 6216 6011 5726 -68 129 97 C ATOM 49 CZ BARG A 44 -42.124 22.170 102.647 0.50 60.50 C ANISOU 49 CZ BARG A 44 7936 7714 7339 -63 223 74 C ATOM 50 NH1AARG A 44 -38.847 21.745 99.540 0.50 35.79 N ANISOU 50 NH1AARG A 44 4732 4562 4306 -65 112 118 N ATOM 51 NH1BARG A 44 -43.056 21.234 102.525 0.50 47.60 N ANISOU 51 NH1BARG A 44 6283 6094 5710 -60 246 88 N ATOM 52 NH2AARG A 44 -38.429 23.255 101.210 0.50 32.44 N ANISOU 52 NH2AARG A 44 4369 4127 3832 -81 108 83 N ATOM 53 NH2BARG A 44 -41.996 22.814 103.799 0.50 47.91 N ANISOU 53 NH2BARG A 44 6382 6116 5704 -73 230 54 N ATOM 54 N LEU A 45 -45.581 22.213 97.563 1.00 22.43 N ANISOU 54 N LEU A 45 2942 2892 2690 19 287 90 N ATOM 55 CA LEU A 45 -46.127 21.237 96.615 1.00 21.65 C ANISOU 55 CA LEU A 45 2805 2803 2616 22 288 109 C ATOM 56 C LEU A 45 -46.689 21.931 95.347 1.00 24.06 C ANISOU 56 C LEU A 45 3079 3103 2960 44 292 106 C ATOM 57 O LEU A 45 -46.676 21.341 94.265 1.00 23.19 O ANISOU 57 O LEU A 45 2941 2996 2873 46 279 121 O ATOM 58 CB LEU A 45 -47.230 20.397 97.301 1.00 22.15 C ANISOU 58 CB LEU A 45 2865 2885 2667 18 320 112 C ATOM 59 CG LEU A 45 -47.781 19.203 96.498 1.00 26.90 C ANISOU 59 CG LEU A 45 3432 3498 3290 15 320 132 C ATOM 60 CD1 LEU A 45 -46.699 18.134 96.278 1.00 26.43 C ANISOU 60 CD1 LEU A 45 3376 3438 3227 -1 287 152 C ATOM 61 CD2 LEU A 45 -48.968 18.596 97.193 1.00 30.11 C ANISOU 61 CD2 LEU A 45 3833 3919 3686 11 356 133 C ATOM 62 N ALA A 46 -47.185 23.179 95.492 1.00 20.21 N ANISOU 62 N ALA A 46 2598 2604 2477 60 311 86 N ATOM 63 CA ALA A 46 -47.736 23.941 94.362 1.00 19.49 C ANISOU 63 CA ALA A 46 2479 2505 2420 82 314 84 C ATOM 64 C ALA A 46 -46.632 24.356 93.370 1.00 21.67 C ANISOU 64 C ALA A 46 2753 2767 2713 82 280 92 C ATOM 65 O ALA A 46 -46.880 24.409 92.162 1.00 21.42 O ANISOU 65 O ALA A 46 2694 2735 2709 93 272 101 O ATOM 66 CB ALA A 46 -48.472 25.172 94.869 1.00 20.60 C ANISOU 66 CB ALA A 46 2630 2635 2562 101 342 62 C ATOM 67 N SER A 47 -45.411 24.641 93.883 1.00 16.59 N ANISOU 67 N SER A 47 2140 2114 2052 68 259 88 N ATOM 68 CA SER A 47 -44.276 25.032 93.033 1.00 16.13 C ANISOU 68 CA SER A 47 2080 2042 2008 65 229 94 C ATOM 69 C SER A 47 -43.740 23.840 92.201 1.00 19.70 C ANISOU 69 C SER A 47 2511 2506 2470 55 207 117 C ATOM 70 O SER A 47 -43.137 24.052 91.148 1.00 19.59 O ANISOU 70 O SER A 47 2484 2484 2475 57 189 125 O ATOM 71 CB SER A 47 -43.151 25.633 93.879 1.00 18.75 C ANISOU 71 CB SER A 47 2446 2360 2317 50 213 83 C ATOM 72 OG SER A 47 -42.597 24.677 94.771 1.00 21.26 O ANISOU 72 OG SER A 47 2780 2691 2608 30 203 89 O ATOM 73 N THR A 48 -43.974 22.585 92.672 1.00 15.13 N ANISOU 73 N THR A 48 1929 1943 1877 44 211 127 N ATOM 74 CA THR A 48 -43.488 21.387 91.959 1.00 14.21 C ANISOU 74 CA THR A 48 1794 1835 1770 35 192 146 C ATOM 75 C THR A 48 -44.335 21.067 90.712 1.00 16.97 C ANISOU 75 C THR A 48 2110 2192 2147 47 199 155 C ATOM 76 O THR A 48 -43.899 20.287 89.861 1.00 15.70 O ANISOU 76 O THR A 48 1934 2035 1998 42 183 168 O ATOM 77 CB THR A 48 -43.393 20.187 92.905 1.00 20.92 C ANISOU 77 CB THR A 48 2656 2697 2597 19 193 155 C ATOM 78 OG1 THR A 48 -44.703 19.825 93.338 1.00 20.36 O ANISOU 78 OG1 THR A 48 2577 2637 2520 22 222 152 O ATOM 79 CG2 THR A 48 -42.500 20.457 94.098 1.00 20.16 C ANISOU 79 CG2 THR A 48 2593 2595 2472 5 181 149 C ATOM 80 N LEU A 49 -45.548 21.673 90.601 1.00 14.14 N ANISOU 80 N LEU A 49 1740 1835 1798 63 222 146 N ATOM 81 CA LEU A 49 -46.413 21.480 89.429 1.00 14.27 C ANISOU 81 CA LEU A 49 1723 1858 1839 75 226 153 C ATOM 82 C LEU A 49 -45.710 21.936 88.149 1.00 18.73 C ANISOU 82 C LEU A 49 2280 2413 2423 81 203 160 C ATOM 83 O LEU A 49 -45.355 21.099 87.314 1.00 19.06 O ANISOU 83 O LEU A 49 2308 2461 2473 74 189 172 O ATOM 84 CB LEU A 49 -47.756 22.221 89.605 1.00 14.55 C ANISOU 84 CB LEU A 49 1747 1896 1884 94 253 142 C ATOM 85 CG LEU A 49 -48.793 21.518 90.483 1.00 19.29 C ANISOU 85 CG LEU A 49 2342 2512 2474 89 279 139 C ATOM 86 CD1 LEU A 49 -49.970 22.413 90.746 1.00 19.23 C ANISOU 86 CD1 LEU A 49 2325 2504 2477 109 307 126 C ATOM 87 CD2 LEU A 49 -49.256 20.211 89.847 1.00 22.48 C ANISOU 87 CD2 LEU A 49 2720 2932 2890 81 275 154 C ATOM 88 N ARG A 50 -45.425 23.249 88.031 1.00 14.59 N ANISOU 88 N ARG A 50 1767 1873 1904 91 201 151 N ATOM 89 CA ARG A 50 -44.669 23.766 86.888 1.00 14.70 C ANISOU 89 CA ARG A 50 1776 1876 1933 94 182 158 C ATOM 90 C ARG A 50 -43.175 23.437 87.021 1.00 19.77 C ANISOU 90 C ARG A 50 2434 2513 2566 76 160 163 C ATOM 91 O ARG A 50 -42.498 23.205 86.015 1.00 18.83 O ANISOU 91 O ARG A 50 2305 2392 2457 73 144 174 O ATOM 92 CB ARG A 50 -44.869 25.278 86.737 1.00 15.59 C ANISOU 92 CB ARG A 50 1896 1970 2056 111 187 149 C ATOM 93 CG ARG A 50 -46.265 25.666 86.282 1.00 21.69 C ANISOU 93 CG ARG A 50 2648 2747 2846 132 203 148 C ATOM 94 CD ARG A 50 -46.288 27.075 85.731 1.00 22.54 C ANISOU 94 CD ARG A 50 2760 2834 2969 150 202 145 C ATOM 95 NE ARG A 50 -47.639 27.495 85.368 1.00 20.33 N ANISOU 95 NE ARG A 50 2460 2558 2708 173 216 145 N ATOM 96 CZ ARG A 50 -48.419 28.225 86.155 1.00 30.60 C ANISOU 96 CZ ARG A 50 3765 3851 4011 188 239 130 C ATOM 97 NH1 ARG A 50 -47.981 28.635 87.339 1.00 18.15 N ANISOU 97 NH1 ARG A 50 2217 2263 2417 181 250 113 N ATOM 98 NH2 ARG A 50 -49.638 28.563 85.760 1.00 17.38 N ANISOU 98 NH2 ARG A 50 2067 2180 2357 211 251 132 N ATOM 99 N GLY A 51 -42.682 23.408 88.262 1.00 17.36 N ANISOU 99 N GLY A 51 2151 2205 2239 65 161 155 N ATOM 100 CA GLY A 51 -41.276 23.145 88.552 1.00 17.87 C ANISOU 100 CA GLY A 51 2230 2265 2296 48 139 160 C ATOM 101 C GLY A 51 -40.803 21.779 88.094 1.00 22.88 C ANISOU 101 C GLY A 51 2850 2911 2934 38 127 175 C ATOM 102 O GLY A 51 -39.776 21.668 87.413 1.00 23.04 O ANISOU 102 O GLY A 51 2864 2926 2962 33 109 183 O ATOM 103 N GLY A 52 -41.544 20.736 88.488 1.00 19.40 N ANISOU 103 N GLY A 52 2403 2484 2485 36 138 179 N ATOM 104 CA GLY A 52 -41.220 19.354 88.136 1.00 19.40 C ANISOU 104 CA GLY A 52 2391 2492 2487 26 128 193 C ATOM 105 C GLY A 52 -41.219 19.093 86.642 1.00 23.37 C ANISOU 105 C GLY A 52 2871 2997 3012 32 122 201 C ATOM 106 O GLY A 52 -40.394 18.319 86.144 1.00 22.07 O ANISOU 106 O GLY A 52 2701 2832 2853 25 109 211 O ATOM 107 N LEU A 53 -42.141 19.751 85.907 1.00 20.79 N ANISOU 107 N LEU A 53 2532 2671 2697 46 133 198 N ATOM 108 CA LEU A 53 -42.230 19.617 84.451 1.00 21.15 C ANISOU 108 CA LEU A 53 2558 2718 2759 52 127 205 C ATOM 109 C LEU A 53 -41.104 20.416 83.749 1.00 22.34 C ANISOU 109 C LEU A 53 2714 2856 2918 52 113 207 C ATOM 110 O LEU A 53 -40.749 20.108 82.610 1.00 21.99 O ANISOU 110 O LEU A 53 2659 2814 2884 52 105 215 O ATOM 111 CB LEU A 53 -43.618 20.094 83.954 1.00 21.94 C ANISOU 111 CB LEU A 53 2643 2824 2869 66 140 202 C ATOM 112 CG LEU A 53 -43.884 19.934 82.445 1.00 27.41 C ANISOU 112 CG LEU A 53 3317 3522 3576 72 132 210 C ATOM 113 CD1 LEU A 53 -43.933 18.461 82.046 1.00 27.80 C ANISOU 113 CD1 LEU A 53 3355 3583 3626 60 128 216 C ATOM 114 CD2 LEU A 53 -45.161 20.620 82.050 1.00 30.22 C ANISOU 114 CD2 LEU A 53 3659 3882 3942 88 141 207 C ATOM 115 N ILE A 54 -40.536 21.435 84.450 1.00 16.87 N ANISOU 115 N ILE A 54 2039 2151 2219 51 110 200 N ATOM 116 CA ILE A 54 -39.461 22.300 83.909 1.00 15.92 C ANISOU 116 CA ILE A 54 1925 2017 2107 50 98 201 C ATOM 117 C ILE A 54 -39.931 23.081 82.652 1.00 16.92 C ANISOU 117 C ILE A 54 2042 2140 2249 63 101 205 C ATOM 118 O ILE A 54 -39.633 22.688 81.522 1.00 15.94 O ANISOU 118 O ILE A 54 1906 2019 2132 62 95 214 O ATOM 119 CB ILE A 54 -38.114 21.508 83.667 1.00 18.93 C ANISOU 119 CB ILE A 54 2303 2399 2491 36 83 210 C ATOM 120 CG1 ILE A 54 -37.728 20.661 84.912 1.00 19.68 C ANISOU 120 CG1 ILE A 54 2407 2498 2572 25 78 210 C ATOM 121 CG2 ILE A 54 -36.971 22.469 83.265 1.00 19.60 C ANISOU 121 CG2 ILE A 54 2393 2470 2585 32 72 211 C ATOM 122 CD1 ILE A 54 -36.442 19.772 84.715 1.00 26.86 C ANISOU 122 CD1 ILE A 54 3310 3408 3487 14 62 220 C ATOM 123 N ILE A 55 -40.708 24.134 82.862 1.00 12.87 N ANISOU 123 N ILE A 55 1534 1619 1738 75 111 197 N ATOM 124 CA ILE A 55 -41.177 25.005 81.772 1.00 12.78 C ANISOU 124 CA ILE A 55 1515 1600 1739 89 112 202 C ATOM 125 C ILE A 55 -40.803 26.477 82.061 1.00 15.93 C ANISOU 125 C ILE A 55 1933 1977 2143 94 112 195 C ATOM 126 O ILE A 55 -41.598 27.391 81.805 1.00 14.83 O ANISOU 126 O ILE A 55 1794 1829 2012 110 119 193 O ATOM 127 CB ILE A 55 -42.712 24.817 81.506 1.00 15.82 C ANISOU 127 CB ILE A 55 1885 1998 2130 105 123 202 C ATOM 128 CG1 ILE A 55 -43.537 24.962 82.826 1.00 16.38 C ANISOU 128 CG1 ILE A 55 1961 2070 2193 110 139 189 C ATOM 129 CG2 ILE A 55 -42.982 23.467 80.818 1.00 15.61 C ANISOU 129 CG2 ILE A 55 1839 1990 2103 99 119 211 C ATOM 130 CD1 ILE A 55 -45.061 25.082 82.617 1.00 21.22 C ANISOU 130 CD1 ILE A 55 2555 2691 2816 128 152 188 C ATOM 131 N GLU A 56 -39.578 26.696 82.580 1.00 12.71 N ANISOU 131 N GLU A 56 1540 1559 1730 79 103 192 N ATOM 132 CA GLU A 56 -39.094 28.035 82.945 1.00 12.16 C ANISOU 132 CA GLU A 56 1490 1467 1664 78 102 184 C ATOM 133 C GLU A 56 -38.241 28.692 81.816 1.00 15.73 C ANISOU 133 C GLU A 56 1942 1906 2129 74 92 195 C ATOM 134 O GLU A 56 -37.597 29.718 82.045 1.00 16.36 O ANISOU 134 O GLU A 56 2037 1966 2214 69 89 190 O ATOM 135 CB GLU A 56 -38.316 27.995 84.293 1.00 13.14 C ANISOU 135 CB GLU A 56 1632 1587 1773 62 96 172 C ATOM 136 CG GLU A 56 -37.481 26.731 84.504 1.00 17.33 C ANISOU 136 CG GLU A 56 2156 2133 2296 45 84 179 C ATOM 137 CD GLU A 56 -36.350 26.528 83.512 1.00 19.49 C ANISOU 137 CD GLU A 56 2418 2405 2582 36 71 192 C ATOM 138 OE1 GLU A 56 -36.632 26.091 82.374 1.00 7.45 O ANISOU 138 OE1 GLU A 56 877 888 1066 43 74 203 O ATOM 139 OE2 GLU A 56 -35.177 26.687 83.914 1.00 13.37 O ANISOU 139 OE2 GLU A 56 1649 1623 1807 20 58 191 O ATOM 140 N GLY A 57 -38.267 28.086 80.617 1.00 11.87 N ANISOU 140 N GLY A 57 1436 1429 1646 76 89 210 N ATOM 141 CA GLY A 57 -37.634 28.645 79.415 1.00 10.82 C ANISOU 141 CA GLY A 57 1302 1287 1524 74 84 222 C ATOM 142 C GLY A 57 -36.112 28.646 79.417 1.00 13.06 C ANISOU 142 C GLY A 57 1588 1563 1810 54 75 225 C ATOM 143 O GLY A 57 -35.492 29.129 78.464 1.00 10.80 O ANISOU 143 O GLY A 57 1302 1269 1533 50 72 236 O ATOM 144 N ASN A 58 -35.496 28.122 80.489 1.00 11.07 N ANISOU 144 N ASN A 58 1340 1315 1551 41 69 217 N ATOM 145 CA ASN A 58 -34.036 28.110 80.627 1.00 10.94 C ANISOU 145 CA ASN A 58 1324 1294 1539 22 58 219 C ATOM 146 C ASN A 58 -33.511 26.679 80.567 1.00 16.22 C ANISOU 146 C ASN A 58 1977 1982 2206 15 53 225 C ATOM 147 O ASN A 58 -32.993 26.258 79.528 1.00 16.25 O ANISOU 147 O ASN A 58 1967 1991 2217 12 53 236 O ATOM 148 CB ASN A 58 -33.612 28.806 81.943 1.00 12.50 C ANISOU 148 CB ASN A 58 1540 1478 1731 12 51 205 C ATOM 149 CG ASN A 58 -32.111 28.908 82.149 1.00 29.52 C ANISOU 149 CG ASN A 58 3694 3628 3894 -10 37 206 C ATOM 150 OD1 ASN A 58 -31.300 28.420 81.342 1.00 19.54 O ANISOU 150 OD1 ASN A 58 2414 2370 2640 -16 33 219 O ATOM 151 ND2 ASN A 58 -31.710 29.541 83.244 1.00 19.09 N ANISOU 151 ND2 ASN A 58 2390 2295 2568 -21 28 194 N ATOM 152 N VAL A 59 -33.697 25.901 81.663 1.00 12.61 N ANISOU 152 N VAL A 59 1521 1534 1736 12 49 218 N ATOM 153 CA VAL A 59 -33.351 24.476 81.671 1.00 11.73 C ANISOU 153 CA VAL A 59 1396 1438 1623 8 45 224 C ATOM 154 C VAL A 59 -34.287 23.730 80.708 1.00 12.41 C ANISOU 154 C VAL A 59 1469 1536 1709 20 55 230 C ATOM 155 O VAL A 59 -33.869 22.764 80.065 1.00 11.50 O ANISOU 155 O VAL A 59 1341 1430 1598 17 54 237 O ATOM 156 CB VAL A 59 -33.402 23.876 83.117 1.00 16.11 C ANISOU 156 CB VAL A 59 1959 1999 2163 2 38 217 C ATOM 157 CG1 VAL A 59 -33.109 22.371 83.103 1.00 15.86 C ANISOU 157 CG1 VAL A 59 1914 1981 2131 -1 34 225 C ATOM 158 CG2 VAL A 59 -32.429 24.609 84.046 1.00 16.30 C ANISOU 158 CG2 VAL A 59 1997 2012 2186 -12 24 210 C ATOM 159 N GLU A 60 -35.518 24.277 80.507 1.00 7.89 N ANISOU 159 N GLU A 60 901 964 1134 33 65 226 N ATOM 160 CA GLU A 60 -36.482 23.740 79.545 1.00 7.33 C ANISOU 160 CA GLU A 60 818 904 1063 44 72 232 C ATOM 161 C GLU A 60 -35.891 23.711 78.132 1.00 13.29 C ANISOU 161 C GLU A 60 1565 1659 1826 42 71 243 C ATOM 162 O GLU A 60 -36.010 22.699 77.437 1.00 13.60 O ANISOU 162 O GLU A 60 1593 1710 1864 42 73 247 O ATOM 163 CB GLU A 60 -37.773 24.572 79.555 1.00 8.25 C ANISOU 163 CB GLU A 60 938 1017 1178 59 81 228 C ATOM 164 CG GLU A 60 -38.812 24.078 78.556 1.00 11.96 C ANISOU 164 CG GLU A 60 1394 1500 1650 70 85 234 C ATOM 165 CD GLU A 60 -39.916 25.064 78.245 1.00 23.11 C ANISOU 165 CD GLU A 60 2806 2907 3066 87 90 234 C ATOM 166 OE1 GLU A 60 -39.892 26.183 78.807 1.00 16.41 O ANISOU 166 OE1 GLU A 60 1972 2043 2221 91 93 228 O ATOM 167 OE2 GLU A 60 -40.772 24.741 77.392 1.00 14.29 O ANISOU 167 OE2 GLU A 60 1677 1801 1951 95 90 240 O ATOM 168 N GLN A 61 -35.272 24.841 77.691 1.00 10.43 N ANISOU 168 N GLN A 61 1210 1282 1471 40 70 246 N ATOM 169 CA GLN A 61 -34.674 24.929 76.352 1.00 9.91 C ANISOU 169 CA GLN A 61 1139 1216 1411 37 71 257 C ATOM 170 C GLN A 61 -33.583 23.877 76.176 1.00 14.54 C ANISOU 170 C GLN A 61 1715 1810 2001 26 70 260 C ATOM 171 O GLN A 61 -33.487 23.256 75.116 1.00 15.14 O ANISOU 171 O GLN A 61 1783 1894 2076 26 74 266 O ATOM 172 CB GLN A 61 -34.097 26.341 76.103 1.00 10.98 C ANISOU 172 CB GLN A 61 1286 1333 1555 34 71 261 C ATOM 173 CG GLN A 61 -33.700 26.588 74.638 1.00 11.67 C ANISOU 173 CG GLN A 61 1371 1419 1645 32 75 274 C ATOM 174 CD GLN A 61 -32.901 27.868 74.455 1.00 28.39 C ANISOU 174 CD GLN A 61 3499 3517 3773 24 76 280 C ATOM 175 OE1 GLN A 61 -32.251 28.372 75.385 1.00 28.04 O ANISOU 175 OE1 GLN A 61 3459 3460 3734 14 71 273 O ATOM 176 NE2 GLN A 61 -32.827 28.341 73.227 1.00 12.20 N ANISOU 176 NE2 GLN A 61 1451 1462 1722 25 81 293 N ATOM 177 N ARG A 62 -32.820 23.622 77.238 1.00 11.43 N ANISOU 177 N ARG A 62 1320 1413 1609 16 63 255 N ATOM 178 CA ARG A 62 -31.654 22.739 77.193 1.00 11.26 C ANISOU 178 CA ARG A 62 1286 1395 1595 6 59 259 C ATOM 179 C ARG A 62 -31.998 21.241 77.320 1.00 17.25 C ANISOU 179 C ARG A 62 2037 2168 2349 10 60 258 C ATOM 180 O ARG A 62 -31.111 20.399 77.164 1.00 18.03 O ANISOU 180 O ARG A 62 2125 2269 2456 5 59 261 O ATOM 181 CB ARG A 62 -30.633 23.163 78.244 1.00 8.43 C ANISOU 181 CB ARG A 62 930 1028 1243 -5 48 256 C ATOM 182 CG ARG A 62 -30.012 24.500 77.926 1.00 9.98 C ANISOU 182 CG ARG A 62 1133 1210 1449 -13 47 258 C ATOM 183 CD ARG A 62 -29.639 25.279 79.163 1.00 21.14 C ANISOU 183 CD ARG A 62 2558 2613 2862 -22 35 250 C ATOM 184 NE ARG A 62 -28.874 26.478 78.821 1.00 26.28 N ANISOU 184 NE ARG A 62 3213 3248 3525 -33 34 253 N ATOM 185 CZ ARG A 62 -29.424 27.611 78.391 1.00 32.34 C ANISOU 185 CZ ARG A 62 3994 4002 4292 -28 41 253 C ATOM 186 NH1 ARG A 62 -30.746 27.716 78.277 1.00 18.49 N ANISOU 186 NH1 ARG A 62 2248 2249 2527 -11 49 250 N ATOM 187 NH2 ARG A 62 -28.660 28.641 78.063 1.00 15.02 N ANISOU 187 NH2 ARG A 62 1805 1793 2111 -39 41 256 N ATOM 188 N LEU A 63 -33.285 20.904 77.546 1.00 14.35 N ANISOU 188 N LEU A 63 1673 1807 1971 18 63 254 N ATOM 189 CA LEU A 63 -33.705 19.494 77.593 1.00 14.54 C ANISOU 189 CA LEU A 63 1690 1842 1991 20 65 253 C ATOM 190 C LEU A 63 -34.782 19.178 76.546 1.00 17.57 C ANISOU 190 C LEU A 63 2071 2236 2371 27 73 253 C ATOM 191 O LEU A 63 -34.850 18.051 76.061 1.00 16.80 O ANISOU 191 O LEU A 63 1966 2145 2273 26 75 254 O ATOM 192 CB LEU A 63 -34.183 19.087 79.024 1.00 14.64 C ANISOU 192 CB LEU A 63 1709 1858 1997 19 60 248 C ATOM 193 CG LEU A 63 -35.527 19.689 79.509 1.00 19.74 C ANISOU 193 CG LEU A 63 2362 2505 2632 26 66 242 C ATOM 194 CD1 LEU A 63 -36.714 18.799 79.091 1.00 19.73 C ANISOU 194 CD1 LEU A 63 2353 2516 2627 32 73 241 C ATOM 195 CD2 LEU A 63 -35.531 19.845 80.999 1.00 22.77 C ANISOU 195 CD2 LEU A 63 2758 2887 3008 22 62 236 C ATOM 196 N LYS A 64 -35.636 20.172 76.210 1.00 14.22 N ANISOU 196 N LYS A 64 1651 1810 1942 35 75 253 N ATOM 197 CA LYS A 64 -36.751 19.944 75.296 1.00 13.53 C ANISOU 197 CA LYS A 64 1559 1732 1850 42 78 254 C ATOM 198 C LYS A 64 -36.364 20.248 73.811 1.00 16.53 C ANISOU 198 C LYS A 64 1939 2112 2229 42 80 262 C ATOM 199 O LYS A 64 -35.980 19.326 73.094 1.00 16.14 O ANISOU 199 O LYS A 64 1886 2069 2179 38 83 262 O ATOM 200 CB LYS A 64 -38.019 20.725 75.752 1.00 14.83 C ANISOU 200 CB LYS A 64 1726 1897 2011 53 79 251 C ATOM 201 CG LYS A 64 -39.304 20.365 74.978 1.00 20.04 C ANISOU 201 CG LYS A 64 2378 2570 2668 60 80 253 C ATOM 202 CD LYS A 64 -39.747 18.915 75.222 1.00 18.87 C ANISOU 202 CD LYS A 64 2221 2433 2517 54 81 249 C ATOM 203 CE LYS A 64 -41.128 18.639 74.668 1.00 12.87 C ANISOU 203 CE LYS A 64 1450 1686 1754 60 80 248 C ATOM 204 NZ LYS A 64 -41.228 18.991 73.225 1.00 10.05 N ANISOU 204 NZ LYS A 64 1093 1332 1395 63 75 255 N ATOM 205 N PRO A 65 -36.368 21.543 73.350 1.00 12.33 N ANISOU 205 N PRO A 65 1414 1571 1698 47 80 267 N ATOM 206 CA PRO A 65 -36.042 21.804 71.934 1.00 11.88 C ANISOU 206 CA PRO A 65 1361 1516 1639 46 83 276 C ATOM 207 C PRO A 65 -34.620 21.392 71.540 1.00 13.42 C ANISOU 207 C PRO A 65 1553 1707 1838 35 89 278 C ATOM 208 O PRO A 65 -34.412 20.883 70.436 1.00 11.99 O ANISOU 208 O PRO A 65 1371 1533 1651 32 94 280 O ATOM 209 CB PRO A 65 -36.260 23.321 71.788 1.00 13.74 C ANISOU 209 CB PRO A 65 1605 1738 1875 52 81 283 C ATOM 210 CG PRO A 65 -36.232 23.851 73.173 1.00 17.99 C ANISOU 210 CG PRO A 65 2147 2267 2421 53 79 275 C ATOM 211 CD PRO A 65 -36.771 22.782 74.048 1.00 13.49 C ANISOU 211 CD PRO A 65 1570 1708 1849 53 78 266 C ATOM 212 N LEU A 66 -33.647 21.602 72.434 1.00 8.70 N ANISOU 212 N LEU A 66 954 1101 1251 28 88 276 N ATOM 213 CA LEU A 66 -32.246 21.365 72.095 1.00 7.62 C ANISOU 213 CA LEU A 66 811 960 1123 18 93 279 C ATOM 214 C LEU A 66 -31.746 19.963 72.482 1.00 10.46 C ANISOU 214 C LEU A 66 1160 1326 1487 15 94 273 C ATOM 215 O LEU A 66 -30.571 19.668 72.292 1.00 10.20 O ANISOU 215 O LEU A 66 1120 1291 1466 9 99 275 O ATOM 216 CB LEU A 66 -31.343 22.462 72.687 1.00 7.49 C ANISOU 216 CB LEU A 66 798 930 1118 11 90 281 C ATOM 217 CG LEU A 66 -31.750 23.920 72.337 1.00 12.07 C ANISOU 217 CG LEU A 66 1391 1499 1696 14 90 287 C ATOM 218 CD1 LEU A 66 -30.779 24.914 72.937 1.00 11.75 C ANISOU 218 CD1 LEU A 66 1353 1443 1667 4 87 288 C ATOM 219 CD2 LEU A 66 -31.857 24.118 70.830 1.00 14.34 C ANISOU 219 CD2 LEU A 66 1682 1790 1976 16 99 297 C ATOM 220 N GLN A 67 -32.656 19.069 72.939 1.00 7.54 N ANISOU 220 N GLN A 67 789 964 1111 20 90 267 N ATOM 221 CA GLN A 67 -32.286 17.670 73.201 1.00 7.49 C ANISOU 221 CA GLN A 67 774 961 1109 18 91 264 C ATOM 222 C GLN A 67 -33.358 16.657 72.737 1.00 11.48 C ANISOU 222 C GLN A 67 1281 1477 1606 21 94 259 C ATOM 223 O GLN A 67 -33.265 16.155 71.624 1.00 9.68 O ANISOU 223 O GLN A 67 1052 1252 1374 21 102 258 O ATOM 224 CB GLN A 67 -31.881 17.446 74.676 1.00 8.87 C ANISOU 224 CB GLN A 67 947 1132 1292 15 82 262 C ATOM 225 CG GLN A 67 -30.529 18.084 75.036 1.00 14.53 C ANISOU 225 CG GLN A 67 1659 1840 2022 8 78 266 C ATOM 226 CD GLN A 67 -29.839 17.369 76.168 1.00 22.05 C ANISOU 226 CD GLN A 67 2605 2790 2983 5 68 267 C ATOM 227 OE1 GLN A 67 -29.327 16.247 76.008 1.00 14.98 O ANISOU 227 OE1 GLN A 67 1700 1896 2096 6 70 268 O ATOM 228 NE2 GLN A 67 -29.663 18.063 77.284 1.00 4.19 N ANISOU 228 NE2 GLN A 67 451 527 612 11 16 112 N ATOM 229 N ILE A 68 -34.384 16.361 73.599 1.00 10.14 N ANISOU 229 N ILE A 68 1111 1310 1431 24 88 255 N ATOM 230 CA ILE A 68 -35.392 15.311 73.290 1.00 9.93 C ANISOU 230 CA ILE A 68 1084 1293 1398 24 89 251 C ATOM 231 C ILE A 68 -36.230 15.598 72.027 1.00 12.99 C ANISOU 231 C ILE A 68 1472 1687 1774 27 91 250 C ATOM 232 O ILE A 68 -36.750 14.658 71.414 1.00 12.48 O ANISOU 232 O ILE A 68 1408 1630 1705 24 92 246 O ATOM 233 CB ILE A 68 -36.270 14.927 74.528 1.00 13.58 C ANISOU 233 CB ILE A 68 1545 1757 1858 24 85 248 C ATOM 234 CG1 ILE A 68 -37.229 16.062 74.926 1.00 13.22 C ANISOU 234 CG1 ILE A 68 1502 1714 1807 30 82 248 C ATOM 235 CG2 ILE A 68 -35.389 14.479 75.714 1.00 15.29 C ANISOU 235 CG2 ILE A 68 1762 1966 2082 21 81 250 C ATOM 236 CD1 ILE A 68 -38.246 15.660 76.083 1.00 14.67 C ANISOU 236 CD1 ILE A 68 1685 1903 1988 31 82 245 C ATOM 237 N ASP A 69 -36.324 16.895 71.607 1.00 9.32 N ANISOU 237 N ASP A 69 1013 1222 1306 31 89 256 N ATOM 238 CA ASP A 69 -36.945 17.248 70.325 1.00 9.55 C ANISOU 238 CA ASP A 69 1046 1258 1324 34 88 259 C ATOM 239 C ASP A 69 -36.072 16.775 69.178 1.00 16.19 C ANISOU 239 C ASP A 69 1891 2100 2161 28 97 259 C ATOM 240 O ASP A 69 -36.585 16.237 68.200 1.00 16.95 O ANISOU 240 O ASP A 69 1990 2205 2246 26 97 256 O ATOM 241 CB ASP A 69 -37.178 18.760 70.221 1.00 10.38 C ANISOU 241 CB ASP A 69 1157 1359 1429 41 85 267 C ATOM 242 CG ASP A 69 -38.396 19.248 70.974 1.00 14.85 C ANISOU 242 CG ASP A 69 1720 1927 1996 49 78 266 C ATOM 243 OD1 ASP A 69 -38.919 18.485 71.813 1.00 15.73 O ANISOU 243 OD1 ASP A 69 1824 2043 2110 48 78 260 O ATOM 244 OD2 ASP A 69 -38.817 20.405 70.739 1.00 14.63 O ANISOU 244 OD2 ASP A 69 1695 1895 1967 58 75 273 O ATOM 245 N PHE A 70 -34.729 16.957 69.304 1.00 13.11 N ANISOU 245 N PHE A 70 1500 1701 1782 25 104 261 N ATOM 246 CA PHE A 70 -33.772 16.479 68.295 1.00 13.03 C ANISOU 246 CA PHE A 70 1492 1691 1770 20 117 260 C ATOM 247 C PHE A 70 -33.758 14.954 68.251 1.00 17.26 C ANISOU 247 C PHE A 70 2023 2228 2307 17 121 250 C ATOM 248 O PHE A 70 -33.631 14.369 67.172 1.00 18.14 O ANISOU 248 O PHE A 70 2139 2343 2409 14 130 245 O ATOM 249 CB PHE A 70 -32.343 17.002 68.592 1.00 14.40 C ANISOU 249 CB PHE A 70 1660 1853 1957 16 124 265 C ATOM 250 CG PHE A 70 -32.132 18.488 68.407 1.00 15.57 C ANISOU 250 CG PHE A 70 1814 1996 2105 16 123 276 C ATOM 251 CD1 PHE A 70 -32.834 19.191 67.432 1.00 17.95 C ANISOU 251 CD1 PHE A 70 2127 2302 2391 18 122 282 C ATOM 252 CD2 PHE A 70 -31.102 19.148 69.075 1.00 17.06 C ANISOU 252 CD2 PHE A 70 1998 2175 2310 12 123 280 C ATOM 253 CE1 PHE A 70 -32.598 20.552 67.222 1.00 19.02 C ANISOU 253 CE1 PHE A 70 2270 2430 2527 18 122 293 C ATOM 254 CE2 PHE A 70 -30.852 20.505 68.846 1.00 19.61 C ANISOU 254 CE2 PHE A 70 2327 2490 2633 9 124 289 C ATOM 255 CZ PHE A 70 -31.605 21.200 67.928 1.00 17.96 C ANISOU 255 CZ PHE A 70 2132 2284 2410 13 124 296 C ATOM 256 N TYR A 71 -33.830 14.306 69.432 1.00 11.47 N ANISOU 256 N TYR A 71 1282 1490 1584 18 116 247 N ATOM 257 CA TYR A 71 -33.731 12.845 69.529 1.00 10.16 C ANISOU 257 CA TYR A 71 1114 1323 1424 16 120 239 C ATOM 258 C TYR A 71 -34.957 12.153 68.904 1.00 13.25 C ANISOU 258 C TYR A 71 1510 1723 1802 13 117 231 C ATOM 259 O TYR A 71 -34.801 11.209 68.128 1.00 11.86 O ANISOU 259 O TYR A 71 1338 1547 1622 10 125 223 O ATOM 260 CB TYR A 71 -33.530 12.405 70.999 1.00 10.22 C ANISOU 260 CB TYR A 71 1114 1323 1444 17 113 240 C ATOM 261 CG TYR A 71 -32.363 13.101 71.696 1.00 10.14 C ANISOU 261 CG TYR A 71 1099 1307 1448 17 111 247 C ATOM 262 CD1 TYR A 71 -31.299 13.630 70.964 1.00 11.77 C ANISOU 262 CD1 TYR A 71 1303 1511 1660 17 120 250 C ATOM 263 CD2 TYR A 71 -32.283 13.148 73.084 1.00 10.84 C ANISOU 263 CD2 TYR A 71 1184 1391 1543 17 101 251 C ATOM 264 CE1 TYR A 71 -30.240 14.282 71.594 1.00 12.31 C ANISOU 264 CE1 TYR A 71 1363 1571 1742 15 117 257 C ATOM 265 CE2 TYR A 71 -31.210 13.770 73.729 1.00 11.67 C ANISOU 265 CE2 TYR A 71 1284 1490 1659 16 96 256 C ATOM 266 CZ TYR A 71 -30.188 14.334 72.978 1.00 17.96 C ANISOU 266 CZ TYR A 71 2077 2284 2464 15 104 259 C ATOM 267 OH TYR A 71 -29.136 14.959 73.604 1.00 15.68 O ANISOU 267 OH TYR A 71 1779 1989 2188 12 98 265 O ATOM 268 N SER A 72 -36.169 12.675 69.186 1.00 10.01 N ANISOU 268 N SER A 72 1100 1320 1383 14 106 234 N ATOM 269 CA SER A 72 -37.402 12.160 68.583 1.00 10.07 C ANISOU 269 CA SER A 72 1109 1338 1379 11 100 228 C ATOM 270 C SER A 72 -37.599 12.740 67.168 1.00 13.56 C ANISOU 270 C SER A 72 1559 1789 1804 10 100 230 C ATOM 271 O SER A 72 -38.397 12.209 66.387 1.00 13.23 O ANISOU 271 O SER A 72 1521 1755 1750 5 95 224 O ATOM 272 CB SER A 72 -38.606 12.502 69.459 1.00 13.96 C ANISOU 272 CB SER A 72 1595 1837 1873 13 90 231 C ATOM 273 OG SER A 72 -38.739 13.907 69.619 1.00 21.36 O ANISOU 273 OG SER A 72 2532 2775 2809 21 86 239 O ATOM 274 N GLN A 73 -36.883 13.860 66.855 1.00 9.60 N ANISOU 274 N GLN A 73 1061 1283 1301 15 104 238 N ATOM 275 CA GLN A 73 -36.997 14.588 65.572 1.00 9.12 C ANISOU 275 CA GLN A 73 1012 1231 1224 14 103 244 C ATOM 276 C GLN A 73 -38.395 15.214 65.378 1.00 12.08 C ANISOU 276 C GLN A 73 1386 1615 1589 19 86 249 C ATOM 277 O GLN A 73 -38.789 15.512 64.244 1.00 11.81 O ANISOU 277 O GLN A 73 1360 1590 1537 17 81 253 O ATOM 278 CB GLN A 73 -36.600 13.697 64.371 1.00 10.43 C ANISOU 278 CB GLN A 73 1188 1399 1376 7 113 235 C ATOM 279 CG GLN A 73 -35.113 13.332 64.355 1.00 13.03 C ANISOU 279 CG GLN A 73 1516 1717 1716 6 132 232 C ATOM 280 CD GLN A 73 -34.725 12.587 63.099 1.00 26.28 C ANISOU 280 CD GLN A 73 3207 3399 3380 0 146 222 C ATOM 281 OE1 GLN A 73 -35.123 12.945 61.985 1.00 20.48 O ANISOU 281 OE1 GLN A 73 2485 2673 2622 -4 144 224 O ATOM 282 NE2 GLN A 73 -33.846 11.611 63.242 1.00 14.85 N ANISOU 282 NE2 GLN A 73 1756 1942 1945 -1 161 212 N HETATM 283 N MSE A 74 -39.112 15.486 66.506 1.00 7.43 N ANISOU 283 N MSE A 74 786 1026 1012 24 79 251 N HETATM 284 CA MSE A 74 -40.424 16.150 66.466 1.00 6.24 C ANISOU 284 CA MSE A 74 630 884 857 31 64 257 C HETATM 285 C MSE A 74 -40.294 17.620 66.048 1.00 12.98 C ANISOU 285 C MSE A 74 1490 1734 1707 40 61 270 C HETATM 286 O MSE A 74 -41.145 18.127 65.319 1.00 13.74 O ANISOU 286 O MSE A 74 1589 1839 1794 45 49 278 O HETATM 287 CB MSE A 74 -41.151 16.021 67.817 1.00 6.30 C ANISOU 287 CB MSE A 74 624 891 878 35 62 254 C HETATM 288 CG MSE A 74 -41.672 14.631 68.077 1.00 10.72 C ANISOU 288 CG MSE A 74 1177 1457 1440 26 62 243 C HETATM 289 SE MSE A 74 -43.027 14.589 69.447 0.75 16.15 SE ANISOU 289 SE MSE A 74 1847 2149 2140 30 58 242 SE HETATM 290 CE MSE A 74 -43.600 12.751 69.239 1.00 13.37 C ANISOU 290 CE MSE A 74 1489 1804 1786 13 57 230 C ATOM 291 N THR A 75 -39.231 18.310 66.528 1.00 11.27 N ANISOU 291 N THR A 75 1278 1504 1499 42 71 275 N ATOM 292 CA THR A 75 -38.877 19.663 66.067 1.00 11.68 C ANISOU 292 CA THR A 75 1341 1549 1550 47 71 288 C ATOM 293 C THR A 75 -37.373 19.761 65.911 1.00 15.99 C ANISOU 293 C THR A 75 1893 2085 2098 39 85 289 C ATOM 294 O THR A 75 -36.637 19.041 66.593 1.00 16.26 O ANISOU 294 O THR A 75 1920 2114 2142 34 93 281 O ATOM 295 CB THR A 75 -39.406 20.760 67.039 1.00 21.53 C ANISOU 295 CB THR A 75 2583 2787 2809 58 65 293 C ATOM 296 OG1 THR A 75 -38.567 20.828 68.191 1.00 24.87 O ANISOU 296 OG1 THR A 75 3005 3199 3247 56 73 288 O ATOM 297 CG2 THR A 75 -40.856 20.552 67.438 1.00 18.02 C ANISOU 297 CG2 THR A 75 2127 2353 2367 66 55 290 C ATOM 298 N VAL A 76 -36.900 20.632 65.006 1.00 11.99 N ANISOU 298 N VAL A 76 1399 1574 1584 38 89 301 N ATOM 299 CA VAL A 76 -35.462 20.803 64.787 1.00 11.15 C ANISOU 299 CA VAL A 76 1297 1459 1482 30 105 303 C ATOM 300 C VAL A 76 -35.081 22.282 64.761 1.00 15.69 C ANISOU 300 C VAL A 76 1879 2020 2061 32 105 317 C ATOM 301 O VAL A 76 -35.233 22.948 63.730 1.00 14.79 O ANISOU 301 O VAL A 76 1778 1907 1934 33 105 330 O ATOM 302 CB VAL A 76 -34.961 20.054 63.504 1.00 14.28 C ANISOU 302 CB VAL A 76 1701 1864 1861 22 116 301 C ATOM 303 CG1 VAL A 76 -33.449 20.189 63.350 1.00 14.14 C ANISOU 303 CG1 VAL A 76 1684 1838 1852 14 136 303 C ATOM 304 CG2 VAL A 76 -35.369 18.586 63.530 1.00 13.86 C ANISOU 304 CG2 VAL A 76 1642 1821 1804 19 115 285 C ATOM 305 N ASP A 77 -34.580 22.800 65.895 1.00 13.06 N ANISOU 305 N ASP A 77 1541 1675 1748 32 106 316 N ATOM 306 CA ASP A 77 -34.040 24.149 65.956 1.00 12.16 C ANISOU 306 CA ASP A 77 1435 1544 1641 31 108 327 C ATOM 307 C ASP A 77 -32.909 24.269 64.934 1.00 16.88 C ANISOU 307 C ASP A 77 2039 2141 2234 20 124 335 C ATOM 308 O ASP A 77 -32.067 23.374 64.838 1.00 16.48 O ANISOU 308 O ASP A 77 1980 2095 2186 12 135 328 O ATOM 309 CB ASP A 77 -33.519 24.454 67.379 1.00 13.11 C ANISOU 309 CB ASP A 77 1547 1652 1781 29 106 320 C ATOM 310 CG ASP A 77 -33.058 25.885 67.573 1.00 16.42 C ANISOU 310 CG ASP A 77 1976 2052 2210 27 107 329 C ATOM 311 OD1 ASP A 77 -32.031 26.264 66.970 1.00 15.09 O ANISOU 311 OD1 ASP A 77 1811 1878 2045 16 117 337 O ATOM 312 OD2 ASP A 77 -33.649 26.586 68.414 1.00 23.86 O ANISOU 312 OD2 ASP A 77 2922 2985 3160 34 98 327 O ATOM 313 N GLY A 78 -32.955 25.324 64.121 1.00 14.20 N ANISOU 313 N GLY A 78 1714 1795 1887 19 125 351 N ATOM 314 CA GLY A 78 -32.013 25.514 63.020 1.00 14.35 C ANISOU 314 CA GLY A 78 1742 1814 1897 8 141 361 C ATOM 315 C GLY A 78 -30.576 25.773 63.440 1.00 18.43 C ANISOU 315 C GLY A 78 2251 2319 2434 -5 156 360 C ATOM 316 O GLY A 78 -29.671 25.742 62.604 1.00 19.51 O ANISOU 316 O GLY A 78 2390 2457 2566 -15 174 366 O ATOM 317 N GLY A 79 -30.367 26.026 64.737 1.00 13.83 N ANISOU 317 N GLY A 79 1657 1726 1872 -4 148 353 N ATOM 318 CA GLY A 79 -29.045 26.349 65.279 1.00 13.41 C ANISOU 318 CA GLY A 79 1594 1661 1840 -17 156 353 C ATOM 319 C GLY A 79 -28.036 25.216 65.182 1.00 16.97 C ANISOU 319 C GLY A 79 2027 2121 2297 -25 170 345 C ATOM 320 O GLY A 79 -28.411 24.044 65.059 1.00 15.83 O ANISOU 320 O GLY A 79 1878 1991 2145 -18 170 335 O ATOM 321 N GLY A 80 -26.750 25.570 65.269 1.00 14.09 N ANISOU 321 N GLY A 80 1653 1749 1951 -38 181 348 N ATOM 322 CA GLY A 80 -25.658 24.605 65.196 1.00 13.94 C ANISOU 322 CA GLY A 80 1615 1738 1944 -44 196 342 C ATOM 323 C GLY A 80 -25.335 23.974 66.530 1.00 18.27 C ANISOU 323 C GLY A 80 2145 2286 2513 -42 183 330 C ATOM 324 O GLY A 80 -24.196 24.054 67.001 1.00 17.83 O ANISOU 324 O GLY A 80 2072 2225 2479 -52 186 331 O ATOM 325 N TRP A 81 -26.335 23.320 67.152 1.00 15.24 N ANISOU 325 N TRP A 81 1763 1907 2120 -30 168 321 N ATOM 326 CA TRP A 81 -26.151 22.661 68.446 1.00 15.37 C ANISOU 326 CA TRP A 81 1766 1924 2151 -28 154 311 C ATOM 327 C TRP A 81 -25.602 21.250 68.262 1.00 19.97 C ANISOU 327 C TRP A 81 2333 2516 2740 -26 164 304 C ATOM 328 O TRP A 81 -26.101 20.493 67.427 1.00 19.69 O ANISOU 328 O TRP A 81 2303 2489 2690 -20 173 301 O ATOM 329 CB TRP A 81 -27.474 22.628 69.232 1.00 14.17 C ANISOU 329 CB TRP A 81 1623 1772 1987 -18 137 305 C ATOM 330 CG TRP A 81 -28.089 23.980 69.432 1.00 15.28 C ANISOU 330 CG TRP A 81 1780 1903 2124 -17 128 311 C ATOM 331 CD1 TRP A 81 -29.108 24.532 68.714 1.00 18.19 C ANISOU 331 CD1 TRP A 81 2164 2272 2476 -10 128 316 C ATOM 332 CD2 TRP A 81 -27.659 24.987 70.359 1.00 15.42 C ANISOU 332 CD2 TRP A 81 1799 1906 2154 -25 119 311 C ATOM 333 NE1 TRP A 81 -29.379 25.801 69.174 1.00 17.88 N ANISOU 333 NE1 TRP A 81 2135 2218 2440 -10 121 320 N ATOM 334 CE2 TRP A 81 -28.498 26.108 70.180 1.00 19.34 C ANISOU 334 CE2 TRP A 81 2314 2393 2642 -20 115 316 C ATOM 335 CE3 TRP A 81 -26.636 25.053 71.325 1.00 16.87 C ANISOU 335 CE3 TRP A 81 1970 2083 2355 -35 112 308 C ATOM 336 CZ2 TRP A 81 -28.365 27.272 70.945 1.00 18.66 C ANISOU 336 CZ2 TRP A 81 2236 2290 2565 -25 107 316 C ATOM 337 CZ3 TRP A 81 -26.515 26.201 72.091 1.00 18.33 C ANISOU 337 CZ3 TRP A 81 2164 2253 2548 -42 102 307 C ATOM 338 CH2 TRP A 81 -27.370 27.294 71.898 1.00 19.04 C ANISOU 338 CH2 TRP A 81 2274 2332 2629 -37 101 310 C ATOM 339 N GLY A 82 -24.576 20.910 69.045 1.00 16.55 N ANISOU 339 N GLY A 82 1880 2079 2329 -30 160 303 N ATOM 340 CA GLY A 82 -23.904 19.615 68.959 1.00 16.02 C ANISOU 340 CA GLY A 82 1795 2017 2274 -26 169 297 C ATOM 341 C GLY A 82 -24.769 18.441 69.371 1.00 18.52 C ANISOU 341 C GLY A 82 2115 2339 2581 -15 161 288 C ATOM 342 O GLY A 82 -24.518 17.309 68.950 1.00 17.99 O ANISOU 342 O GLY A 82 2042 2276 2519 -9 172 283 O ATOM 343 N THR A 83 -25.810 18.699 70.208 1.00 14.22 N ANISOU 343 N THR A 83 1582 1794 2026 -12 142 286 N ATOM 344 CA THR A 83 -26.749 17.648 70.648 1.00 13.27 C ANISOU 344 CA THR A 83 1467 1679 1897 -3 134 279 C ATOM 345 C THR A 83 -27.534 17.087 69.472 1.00 16.01 C ANISOU 345 C THR A 83 1824 2033 2225 2 147 274 C ATOM 346 O THR A 83 -28.012 15.959 69.535 1.00 15.22 O ANISOU 346 O THR A 83 1725 1937 2122 7 146 267 O ATOM 347 CB THR A 83 -27.671 18.177 71.742 1.00 21.41 C ANISOU 347 CB THR A 83 2507 2708 2919 -1 116 278 C ATOM 348 OG1 THR A 83 -28.218 19.431 71.322 1.00 20.32 O ANISOU 348 OG1 THR A 83 2382 2567 2770 -3 116 282 O ATOM 349 CG2 THR A 83 -26.954 18.340 73.081 1.00 20.62 C ANISOU 349 CG2 THR A 83 2399 2602 2834 -6 101 279 C ATOM 350 N LYS A 84 -27.647 17.876 68.377 1.00 12.53 N ANISOU 350 N LYS A 84 1394 1594 1772 -1 157 279 N ATOM 351 CA LYS A 84 -28.261 17.426 67.127 1.00 12.06 C ANISOU 351 CA LYS A 84 1346 1543 1693 1 168 276 C ATOM 352 C LYS A 84 -27.435 16.255 66.548 1.00 15.99 C ANISOU 352 C LYS A 84 1835 2042 2199 1 186 268 C ATOM 353 O LYS A 84 -27.999 15.311 65.990 1.00 15.49 O ANISOU 353 O LYS A 84 1778 1983 2122 5 191 259 O ATOM 354 CB LYS A 84 -28.313 18.592 66.122 1.00 13.99 C ANISOU 354 CB LYS A 84 1604 1789 1925 -3 175 285 C ATOM 355 CG LYS A 84 -29.308 18.391 64.986 1.00 22.60 C ANISOU 355 CG LYS A 84 2711 2889 2988 -1 178 284 C ATOM 356 CD LYS A 84 -29.341 19.605 64.033 1.00 24.87 C ANISOU 356 CD LYS A 84 3013 3176 3261 -5 183 297 C ATOM 357 CE LYS A 84 -29.847 20.862 64.710 1.00 27.73 C ANISOU 357 CE LYS A 84 3379 3530 3628 -3 167 306 C ATOM 358 NZ LYS A 84 -29.855 22.023 63.783 1.00 34.12 N ANISOU 358 NZ LYS A 84 4204 4337 4425 -6 172 321 N ATOM 359 N ASN A 85 -26.105 16.285 66.776 1.00 12.98 N ANISOU 359 N ASN A 85 1437 1655 1840 -1 195 271 N ATOM 360 CA ASN A 85 -25.188 15.231 66.340 1.00 12.84 C ANISOU 360 CA ASN A 85 1407 1636 1835 1 214 265 C ATOM 361 C ASN A 85 -24.935 14.234 67.492 1.00 17.20 C ANISOU 361 C ASN A 85 1944 2183 2408 8 202 261 C ATOM 362 O ASN A 85 -23.951 13.488 67.464 1.00 16.48 O ANISOU 362 O ASN A 85 1837 2088 2338 11 214 258 O ATOM 363 CB ASN A 85 -23.870 15.844 65.867 1.00 13.73 C ANISOU 363 CB ASN A 85 1507 1747 1964 -5 232 272 C ATOM 364 CG ASN A 85 -24.053 16.971 64.889 1.00 27.24 C ANISOU 364 CG ASN A 85 3233 3461 3655 -13 242 280 C ATOM 365 OD1 ASN A 85 -23.811 18.137 65.203 1.00 22.96 O ANISOU 365 OD1 ASN A 85 2690 2914 3118 -21 236 290 O ATOM 366 ND2 ASN A 85 -24.613 16.663 63.726 1.00 14.92 N ANISOU 366 ND2 ASN A 85 1691 1908 2070 -12 255 275 N ATOM 367 N TYR A 86 -25.820 14.255 68.525 1.00 14.22 N ANISOU 367 N TYR A 86 1572 1805 2025 9 179 261 N ATOM 368 CA TYR A 86 -25.742 13.369 69.711 1.00 13.90 C ANISOU 368 CA TYR A 86 1522 1760 1999 14 165 260 C ATOM 369 C TYR A 86 -24.499 13.647 70.601 1.00 16.98 C ANISOU 369 C TYR A 86 1892 2144 2416 12 157 268 C ATOM 370 O TYR A 86 -24.207 12.862 71.511 1.00 16.38 O ANISOU 370 O TYR A 86 1806 2063 2354 17 146 269 O ATOM 371 CB TYR A 86 -25.827 11.866 69.312 1.00 14.97 C ANISOU 371 CB TYR A 86 1658 1893 2138 21 176 250 C ATOM 372 CG TYR A 86 -27.037 11.517 68.459 1.00 16.71 C ANISOU 372 CG TYR A 86 1897 2119 2332 21 181 241 C ATOM 373 CD1 TYR A 86 -28.237 12.215 68.594 1.00 18.57 C ANISOU 373 CD1 TYR A 86 2147 2362 2548 17 168 243 C ATOM 374 CD2 TYR A 86 -27.025 10.406 67.621 1.00 17.46 C ANISOU 374 CD2 TYR A 86 1997 2212 2426 24 197 230 C ATOM 375 CE1 TYR A 86 -29.356 11.886 67.830 1.00 19.61 C ANISOU 375 CE1 TYR A 86 2293 2500 2658 16 169 236 C ATOM 376 CE2 TYR A 86 -28.145 10.053 66.868 1.00 18.32 C ANISOU 376 CE2 TYR A 86 2123 2326 2510 21 198 221 C ATOM 377 CZ TYR A 86 -29.309 10.795 66.975 1.00 26.83 C ANISOU 377 CZ TYR A 86 3213 3414 3569 17 183 225 C ATOM 378 OH TYR A 86 -30.415 10.447 66.237 1.00 27.45 O ANISOU 378 OH TYR A 86 3306 3499 3626 14 182 217 O ATOM 379 N ILE A 87 -23.809 14.786 70.372 1.00 12.85 N ANISOU 379 N ILE A 87 1362 1620 1898 5 161 274 N ATOM 380 CA ILE A 87 -22.698 15.204 71.242 1.00 12.89 C ANISOU 380 CA ILE A 87 1349 1621 1928 0 150 282 C ATOM 381 C ILE A 87 -23.278 15.861 72.494 1.00 16.65 C ANISOU 381 C ILE A 87 1834 2096 2396 -5 124 284 C ATOM 382 O ILE A 87 -24.060 16.808 72.383 1.00 17.49 O ANISOU 382 O ILE A 87 1957 2203 2484 -9 121 284 O ATOM 383 CB ILE A 87 -21.705 16.158 70.487 1.00 16.15 C ANISOU 383 CB ILE A 87 1751 2034 2352 -10 165 287 C ATOM 384 CG1 ILE A 87 -21.220 15.520 69.148 1.00 16.83 C ANISOU 384 CG1 ILE A 87 1831 2123 2441 -5 196 283 C ATOM 385 CG2 ILE A 87 -20.510 16.540 71.396 1.00 16.98 C ANISOU 385 CG2 ILE A 87 1832 2134 2485 -17 151 295 C ATOM 386 CD1 ILE A 87 -20.393 16.484 68.231 1.00 20.64 C ANISOU 386 CD1 ILE A 87 2308 2606 2930 -16 217 290 C ATOM 387 N GLN A 88 -22.990 15.294 73.675 1.00 11.79 N ANISOU 387 N GLN A 88 1211 1479 1792 -3 105 286 N ATOM 388 CA GLN A 88 -23.603 15.761 74.918 1.00 11.54 C ANISOU 388 CA GLN A 88 1190 1445 1748 -6 82 287 C ATOM 389 C GLN A 88 -23.009 17.062 75.413 1.00 16.79 C ANISOU 389 C GLN A 88 1852 2107 2419 -18 70 291 C ATOM 390 O GLN A 88 -21.789 17.246 75.371 1.00 16.65 O ANISOU 390 O GLN A 88 1815 2088 2425 -24 70 296 O ATOM 391 CB GLN A 88 -23.516 14.685 76.016 1.00 12.66 C ANISOU 391 CB GLN A 88 1328 1587 1897 -1 65 289 C ATOM 392 CG GLN A 88 -24.316 13.418 75.705 1.00 18.19 C ANISOU 392 CG GLN A 88 2036 2288 2589 9 74 284 C ATOM 393 CD GLN A 88 -25.806 13.679 75.648 1.00 31.92 C ANISOU 393 CD GLN A 88 3797 4031 4301 9 76 278 C ATOM 394 OE1 GLN A 88 -26.492 13.717 76.671 1.00 25.06 O ANISOU 394 OE1 GLN A 88 2939 3163 3420 8 62 279 O ATOM 395 NE2 GLN A 88 -26.350 13.772 74.438 1.00 25.87 N ANISOU 395 NE2 GLN A 88 3037 3269 3525 11 93 273 N ATOM 396 N ASP A 89 -23.866 17.956 75.931 1.00 13.16 N ANISOU 396 N ASP A 89 1413 1647 1942 -22 61 288 N ATOM 397 CA ASP A 89 -23.421 19.139 76.643 1.00 12.80 C ANISOU 397 CA ASP A 89 1369 1595 1899 -34 46 289 C ATOM 398 C ASP A 89 -23.546 18.864 78.138 1.00 16.15 C ANISOU 398 C ASP A 89 1798 2019 2318 -36 22 288 C ATOM 399 O ASP A 89 -24.661 18.851 78.673 1.00 15.25 O ANISOU 399 O ASP A 89 1704 1907 2184 -32 19 283 O ATOM 400 CB ASP A 89 -24.258 20.379 76.236 1.00 14.07 C ANISOU 400 CB ASP A 89 1550 1751 2044 -37 53 286 C ATOM 401 CG ASP A 89 -23.786 21.688 76.885 1.00 20.40 C ANISOU 401 CG ASP A 89 2357 2544 2851 -51 40 286 C ATOM 402 OD1 ASP A 89 -23.569 21.696 78.122 1.00 17.81 O ANISOU 402 OD1 ASP A 89 2031 2215 2523 -56 20 283 O ATOM 403 OD2 ASP A 89 -23.743 22.717 76.180 1.00 25.71 O ANISOU 403 OD2 ASP A 89 3035 3210 3525 -56 50 288 O ATOM 404 N ASP A 90 -22.419 18.516 78.790 1.00 12.57 N ANISOU 404 N ASP A 90 1327 1565 1883 -41 7 293 N ATOM 405 CA ASP A 90 -22.413 18.120 80.203 1.00 12.25 C ANISOU 405 CA ASP A 90 1292 1526 1836 -43 -18 294 C ATOM 406 C ASP A 90 -22.997 19.205 81.119 1.00 16.06 C ANISOU 406 C ASP A 90 1798 2006 2299 -52 -31 287 C ATOM 407 O ASP A 90 -23.636 18.882 82.125 1.00 15.30 O ANISOU 407 O ASP A 90 1717 1911 2184 -51 -43 284 O ATOM 408 CB ASP A 90 -21.000 17.748 80.654 1.00 13.81 C ANISOU 408 CB ASP A 90 1464 1724 2059 -48 -35 303 C ATOM 409 CG ASP A 90 -20.968 17.112 82.021 1.00 19.12 C ANISOU 409 CG ASP A 90 2142 2399 2725 -48 -61 307 C ATOM 410 OD1 ASP A 90 -21.571 16.031 82.184 1.00 20.11 O ANISOU 410 OD1 ASP A 90 2273 2526 2841 -37 -59 309 O ATOM 411 OD2 ASP A 90 -20.377 17.712 82.938 1.00 20.88 O ANISOU 411 OD2 ASP A 90 2364 2621 2948 -61 -85 308 O ATOM 412 N GLU A 91 -22.769 20.492 80.780 1.00 12.80 N ANISOU 412 N GLU A 91 1389 1586 1890 -63 -28 284 N ATOM 413 CA GLU A 91 -23.293 21.614 81.567 1.00 12.48 C ANISOU 413 CA GLU A 91 1371 1538 1831 -71 -37 275 C ATOM 414 C GLU A 91 -24.832 21.624 81.540 1.00 16.02 C ANISOU 414 C GLU A 91 1843 1988 2256 -59 -25 268 C ATOM 415 O GLU A 91 -25.460 21.871 82.571 1.00 15.28 O ANISOU 415 O GLU A 91 1768 1893 2143 -60 -34 261 O ATOM 416 CB GLU A 91 -22.713 22.955 81.051 1.00 13.94 C ANISOU 416 CB GLU A 91 1555 1713 2029 -84 -34 274 C ATOM 417 CG GLU A 91 -23.020 24.151 81.942 1.00 19.00 C ANISOU 417 CG GLU A 91 2220 2344 2657 -95 -46 264 C ATOM 418 CD GLU A 91 -24.292 24.894 81.588 1.00 20.84 C ANISOU 418 CD GLU A 91 2476 2569 2873 -86 -30 257 C ATOM 419 OE1 GLU A 91 -24.702 24.840 80.407 1.00 9.97 O ANISOU 419 OE1 GLU A 91 1095 1194 1499 -76 -10 261 O ATOM 420 OE2 GLU A 91 -24.816 25.616 82.464 1.00 15.53 O ANISOU 420 OE2 GLU A 91 1827 1890 2186 -89 -37 246 O ATOM 421 N TRP A 92 -25.440 21.249 80.375 1.00 12.55 N ANISOU 421 N TRP A 92 1399 1552 1816 -47 -3 270 N ATOM 422 CA TRP A 92 -26.904 21.133 80.251 1.00 11.40 C ANISOU 422 CA TRP A 92 1270 1410 1651 -35 8 265 C ATOM 423 C TRP A 92 -27.420 19.954 81.075 1.00 16.04 C ANISOU 423 C TRP A 92 1861 2006 2228 -30 2 264 C ATOM 424 O TRP A 92 -28.338 20.119 81.881 1.00 15.68 O ANISOU 424 O TRP A 92 1832 1962 2164 -28 0 258 O ATOM 425 CB TRP A 92 -27.309 20.943 78.784 1.00 9.61 C ANISOU 425 CB TRP A 92 1038 1186 1427 -27 28 268 C ATOM 426 CG TRP A 92 -27.144 22.155 77.919 1.00 10.38 C ANISOU 426 CG TRP A 92 1139 1276 1530 -31 37 270 C ATOM 427 CD1 TRP A 92 -26.655 23.376 78.288 1.00 13.42 C ANISOU 427 CD1 TRP A 92 1530 1649 1920 -41 30 268 C ATOM 428 CD2 TRP A 92 -27.469 22.255 76.528 1.00 10.17 C ANISOU 428 CD2 TRP A 92 1110 1250 1502 -25 54 274 C ATOM 429 NE1 TRP A 92 -26.670 24.238 77.213 1.00 12.87 N ANISOU 429 NE1 TRP A 92 1463 1572 1853 -42 42 273 N ATOM 430 CE2 TRP A 92 -27.158 23.572 76.116 1.00 14.15 C ANISOU 430 CE2 TRP A 92 1622 1744 2012 -32 57 277 C ATOM 431 CE3 TRP A 92 -27.992 21.354 75.580 1.00 11.15 C ANISOU 431 CE3 TRP A 92 1231 1384 1621 -15 66 276 C ATOM 432 CZ2 TRP A 92 -27.368 24.015 74.805 1.00 13.03 C ANISOU 432 CZ2 TRP A 92 1482 1600 1868 -29 72 283 C ATOM 433 CZ3 TRP A 92 -28.188 21.792 74.280 1.00 12.41 C ANISOU 433 CZ3 TRP A 92 1394 1544 1777 -13 80 280 C ATOM 434 CH2 TRP A 92 -27.867 23.102 73.900 1.00 13.07 C ANISOU 434 CH2 TRP A 92 1484 1617 1865 -20 83 285 C ATOM 435 N ASN A 93 -26.841 18.737 80.846 1.00 12.39 N ANISOU 435 N ASN A 93 1383 1549 1777 -27 1 271 N ATOM 436 CA ASN A 93 -27.270 17.505 81.521 1.00 11.85 C ANISOU 436 CA ASN A 93 1316 1486 1700 -22 -4 273 C ATOM 437 C ASN A 93 -27.226 17.635 83.035 1.00 18.12 C ANISOU 437 C ASN A 93 2123 2280 2482 -29 -23 272 C ATOM 438 O ASN A 93 -28.097 17.098 83.718 1.00 19.01 O ANISOU 438 O ASN A 93 2248 2397 2577 -25 -23 271 O ATOM 439 CB ASN A 93 -26.424 16.310 81.061 1.00 10.74 C ANISOU 439 CB ASN A 93 1156 1347 1579 -17 -3 282 C ATOM 440 CG ASN A 93 -26.615 15.948 79.605 1.00 22.18 C ANISOU 440 CG ASN A 93 2596 2796 3035 -10 18 281 C ATOM 441 OD1 ASN A 93 -27.297 16.646 78.845 1.00 14.18 O ANISOU 441 OD1 ASN A 93 1590 1784 2014 -9 31 276 O ATOM 442 ND2 ASN A 93 -26.015 14.839 79.187 1.00 12.72 N ANISOU 442 ND2 ASN A 93 1383 1598 1852 -5 22 285 N ATOM 443 N ASN A 94 -26.209 18.349 83.573 1.00 14.81 N ANISOU 443 N ASN A 94 1701 1856 2069 -40 -40 273 N ATOM 444 CA ASN A 94 -26.105 18.576 85.016 1.00 14.76 C ANISOU 444 CA ASN A 94 1710 1850 2047 -49 -61 271 C ATOM 445 C ASN A 94 -27.271 19.437 85.528 1.00 18.20 C ANISOU 445 C ASN A 94 2172 2284 2459 -49 -53 259 C ATOM 446 O ASN A 94 -27.856 19.119 86.562 1.00 18.66 O ANISOU 446 O ASN A 94 2246 2346 2496 -50 -58 256 O ATOM 447 CB ASN A 94 -24.765 19.220 85.374 1.00 15.65 C ANISOU 447 CB ASN A 94 1813 1959 2175 -62 -82 273 C ATOM 448 CG ASN A 94 -24.584 19.436 86.860 1.00 34.59 C ANISOU 448 CG ASN A 94 4229 4358 4555 -74 -107 271 C ATOM 449 OD1 ASN A 94 -24.740 18.519 87.668 1.00 20.45 O ANISOU 449 OD1 ASN A 94 2445 2574 2752 -71 -117 277 O ATOM 450 ND2 ASN A 94 -24.278 20.661 87.250 1.00 30.76 N ANISOU 450 ND2 ASN A 94 3754 3866 4066 -87 -116 262 N ATOM 451 N LEU A 95 -27.623 20.523 84.786 1.00 13.49 N ANISOU 451 N LEU A 95 1579 1681 1866 -48 -40 251 N ATOM 452 CA LEU A 95 -28.753 21.389 85.160 1.00 12.85 C ANISOU 452 CA LEU A 95 1520 1596 1765 -44 -30 239 C ATOM 453 C LEU A 95 -30.056 20.596 85.167 1.00 14.67 C ANISOU 453 C LEU A 95 1755 1835 1982 -32 -15 239 C ATOM 454 O LEU A 95 -30.848 20.716 86.102 1.00 12.89 O ANISOU 454 O LEU A 95 1548 1613 1738 -32 -13 231 O ATOM 455 CB LEU A 95 -28.872 22.590 84.189 1.00 12.89 C ANISOU 455 CB LEU A 95 1525 1591 1781 -43 -18 235 C ATOM 456 CG LEU A 95 -27.737 23.624 84.240 1.00 17.95 C ANISOU 456 CG LEU A 95 2165 2221 2434 -57 -31 234 C ATOM 457 CD1 LEU A 95 -27.870 24.618 83.120 1.00 18.41 C ANISOU 457 CD1 LEU A 95 2222 2268 2503 -54 -16 234 C ATOM 458 CD2 LEU A 95 -27.706 24.349 85.590 1.00 20.39 C ANISOU 458 CD2 LEU A 95 2496 2523 2727 -68 -45 222 C ATOM 459 N VAL A 96 -30.269 19.768 84.127 1.00 11.64 N ANISOU 459 N VAL A 96 1355 1458 1610 -24 -4 246 N ATOM 460 CA VAL A 96 -31.467 18.926 83.999 1.00 11.42 C ANISOU 460 CA VAL A 96 1329 1438 1573 -14 10 246 C ATOM 461 C VAL A 96 -31.535 17.908 85.154 1.00 17.27 C ANISOU 461 C VAL A 96 2076 2185 2301 -18 1 249 C ATOM 462 O VAL A 96 -32.558 17.811 85.835 1.00 16.82 O ANISOU 462 O VAL A 96 2032 2132 2227 -16 9 245 O ATOM 463 CB VAL A 96 -31.496 18.220 82.609 1.00 14.57 C ANISOU 463 CB VAL A 96 1710 1840 1985 -7 20 252 C ATOM 464 CG1 VAL A 96 -32.639 17.218 82.524 1.00 14.02 C ANISOU 464 CG1 VAL A 96 1640 1778 1907 -1 31 252 C ATOM 465 CG2 VAL A 96 -31.583 19.243 81.479 1.00 14.39 C ANISOU 465 CG2 VAL A 96 1684 1813 1970 -4 29 250 C ATOM 466 N TRP A 97 -30.421 17.183 85.390 1.00 15.30 N ANISOU 466 N TRP A 97 1818 1935 2061 -23 -14 259 N ATOM 467 CA TRP A 97 -30.299 16.196 86.466 1.00 15.41 C ANISOU 467 CA TRP A 97 1838 1952 2064 -27 -26 266 C ATOM 468 C TRP A 97 -30.624 16.820 87.828 1.00 19.34 C ANISOU 468 C TRP A 97 2360 2451 2536 -35 -33 260 C ATOM 469 O TRP A 97 -31.488 16.312 88.550 1.00 17.94 O ANISOU 469 O TRP A 97 2196 2279 2341 -34 -27 259 O ATOM 470 CB TRP A 97 -28.881 15.606 86.466 1.00 14.62 C ANISOU 470 CB TRP A 97 1724 1850 1983 -30 -45 278 C ATOM 471 CG TRP A 97 -28.581 14.676 87.607 1.00 16.21 C ANISOU 471 CG TRP A 97 1932 2053 2175 -34 -62 288 C ATOM 472 CD1 TRP A 97 -28.106 15.024 88.839 1.00 19.33 C ANISOU 472 CD1 TRP A 97 2341 2449 2554 -44 -83 290 C ATOM 473 CD2 TRP A 97 -28.487 13.248 87.531 1.00 16.19 C ANISOU 473 CD2 TRP A 97 1921 2050 2180 -29 -63 301 C ATOM 474 NE1 TRP A 97 -27.779 13.896 89.556 1.00 18.99 N ANISOU 474 NE1 TRP A 97 2300 2408 2509 -45 -98 304 N ATOM 475 CE2 TRP A 97 -28.005 12.792 88.778 1.00 20.25 C ANISOU 475 CE2 TRP A 97 2446 2565 2684 -35 -85 311 C ATOM 476 CE3 TRP A 97 -28.776 12.303 86.531 1.00 17.36 C ANISOU 476 CE3 TRP A 97 2055 2195 2343 -19 -47 304 C ATOM 477 CZ2 TRP A 97 -27.842 11.432 89.065 1.00 19.81 C ANISOU 477 CZ2 TRP A 97 2387 2507 2633 -31 -91 327 C ATOM 478 CZ3 TRP A 97 -28.621 10.957 86.819 1.00 18.90 C ANISOU 478 CZ3 TRP A 97 2249 2388 2545 -16 -52 316 C ATOM 479 CH2 TRP A 97 -28.151 10.533 88.069 1.00 19.68 C ANISOU 479 CH2 TRP A 97 2358 2487 2634 -21 -74 329 C ATOM 480 N GLU A 98 -29.963 17.953 88.158 1.00 16.36 N ANISOU 480 N GLU A 98 1989 2068 2159 -43 -45 253 N ATOM 481 CA GLU A 98 -30.155 18.633 89.445 1.00 16.24 C ANISOU 481 CA GLU A 98 2000 2053 2119 -52 -54 244 C ATOM 482 C GLU A 98 -31.575 19.160 89.625 1.00 18.58 C ANISOU 482 C GLU A 98 2312 2350 2397 -45 -30 231 C ATOM 483 O GLU A 98 -32.103 19.108 90.729 1.00 17.32 O ANISOU 483 O GLU A 98 2173 2194 2213 -49 -29 226 O ATOM 484 CB GLU A 98 -29.129 19.769 89.624 1.00 17.94 C ANISOU 484 CB GLU A 98 2218 2260 2340 -63 -71 238 C ATOM 485 CG GLU A 98 -27.708 19.273 89.863 1.00 29.07 C ANISOU 485 CG GLU A 98 3613 3670 3763 -72 -99 250 C ATOM 486 CD GLU A 98 -27.501 18.565 91.189 1.00 53.43 C ANISOU 486 CD GLU A 98 6712 6762 6827 -79 -119 257 C ATOM 487 OE1 GLU A 98 -27.754 19.190 92.243 1.00 43.87 O ANISOU 487 OE1 GLU A 98 5529 5552 5590 -89 -126 246 O ATOM 488 OE2 GLU A 98 -27.012 17.412 91.174 1.00 53.75 O ANISOU 488 OE2 GLU A 98 6738 6806 6877 -76 -129 273 O ATOM 489 N GLU A 99 -32.205 19.660 88.535 1.00 15.53 N ANISOU 489 N GLU A 99 1916 1961 2024 -35 -12 226 N ATOM 490 CA GLU A 99 -33.560 20.235 88.621 1.00 15.57 C ANISOU 490 CA GLU A 99 1932 1967 2018 -26 10 214 C ATOM 491 C GLU A 99 -34.631 19.172 88.924 1.00 19.45 C ANISOU 491 C GLU A 99 2424 2469 2498 -21 24 218 C ATOM 492 O GLU A 99 -35.478 19.397 89.788 1.00 20.88 O ANISOU 492 O GLU A 99 2621 2654 2659 -21 36 209 O ATOM 493 CB GLU A 99 -33.912 21.029 87.347 1.00 16.73 C ANISOU 493 CB GLU A 99 2066 2106 2182 -16 22 211 C ATOM 494 CG GLU A 99 -35.185 21.866 87.481 1.00 25.42 C ANISOU 494 CG GLU A 99 3179 3206 3276 -5 42 198 C ATOM 495 CD GLU A 99 -35.146 22.951 88.553 1.00 42.55 C ANISOU 495 CD GLU A 99 5372 5365 5429 -10 40 183 C ATOM 496 OE1 GLU A 99 -34.077 23.583 88.726 1.00 25.58 O ANISOU 496 OE1 GLU A 99 3230 3206 3283 -21 24 181 O ATOM 497 OE2 GLU A 99 -36.212 23.229 89.149 1.00 34.66 O ANISOU 497 OE2 GLU A 99 4385 4367 4416 -4 57 173 O ATOM 498 N TYR A 100 -34.578 17.997 88.235 1.00 13.38 N ANISOU 498 N TYR A 100 1637 1706 1742 -18 24 230 N ATOM 499 CA TYR A 100 -35.531 16.902 88.503 1.00 11.92 C ANISOU 499 CA TYR A 100 1451 1530 1547 -17 37 235 C ATOM 500 C TYR A 100 -35.411 16.397 89.937 1.00 14.01 C ANISOU 500 C TYR A 100 1736 1798 1789 -26 29 239 C ATOM 501 O TYR A 100 -36.417 16.244 90.617 1.00 13.19 O ANISOU 501 O TYR A 100 1643 1701 1668 -27 45 235 O ATOM 502 CB TYR A 100 -35.339 15.732 87.512 1.00 12.34 C ANISOU 502 CB TYR A 100 1485 1585 1620 -14 36 246 C ATOM 503 CG TYR A 100 -35.872 16.005 86.120 1.00 12.64 C ANISOU 503 CG TYR A 100 1506 1624 1674 -4 48 243 C ATOM 504 CD1 TYR A 100 -37.219 16.297 85.913 1.00 14.37 C ANISOU 504 CD1 TYR A 100 1724 1848 1888 2 66 236 C ATOM 505 CD2 TYR A 100 -35.074 15.803 84.997 1.00 12.68 C ANISOU 505 CD2 TYR A 100 1496 1625 1698 -2 42 248 C ATOM 506 CE1 TYR A 100 -37.729 16.488 84.629 1.00 14.76 C ANISOU 506 CE1 TYR A 100 1757 1899 1950 11 74 235 C ATOM 507 CE2 TYR A 100 -35.582 15.962 83.708 1.00 13.08 C ANISOU 507 CE2 TYR A 100 1534 1677 1758 5 53 246 C ATOM 508 CZ TYR A 100 -36.903 16.329 83.530 1.00 18.72 C ANISOU 508 CZ TYR A 100 2248 2397 2467 11 66 240 C ATOM 509 OH TYR A 100 -37.394 16.515 82.263 1.00 17.52 O ANISOU 509 OH TYR A 100 2085 2248 2325 18 73 239 O ATOM 510 N LEU A 101 -34.179 16.136 90.397 1.00 11.44 N ANISOU 510 N LEU A 101 1413 1469 1463 -35 6 247 N ATOM 511 CA LEU A 101 -33.955 15.641 91.764 1.00 11.71 C ANISOU 511 CA LEU A 101 1468 1507 1474 -45 -6 253 C ATOM 512 C LEU A 101 -34.327 16.692 92.820 1.00 15.32 C ANISOU 512 C LEU A 101 1951 1965 1904 -50 -2 238 C ATOM 513 O LEU A 101 -34.878 16.343 93.869 1.00 14.72 O ANISOU 513 O LEU A 101 1896 1895 1802 -56 4 239 O ATOM 514 CB LEU A 101 -32.497 15.170 91.947 1.00 11.92 C ANISOU 514 CB LEU A 101 1489 1530 1509 -51 -36 267 C ATOM 515 CG LEU A 101 -32.122 13.881 91.197 1.00 16.58 C ANISOU 515 CG LEU A 101 2059 2119 2123 -46 -39 282 C ATOM 516 CD1 LEU A 101 -30.662 13.577 91.344 1.00 17.15 C ANISOU 516 CD1 LEU A 101 2122 2186 2208 -49 -68 294 C ATOM 517 CD2 LEU A 101 -32.962 12.694 91.683 1.00 19.43 C ANISOU 517 CD2 LEU A 101 2428 2484 2471 -46 -28 292 C ATOM 518 N LYS A 102 -34.095 17.992 92.505 1.00 11.59 N ANISOU 518 N LYS A 102 1481 1486 1438 -49 -3 224 N ATOM 519 CA LYS A 102 -34.509 19.105 93.368 1.00 11.52 C ANISOU 519 CA LYS A 102 1497 1474 1407 -52 4 206 C ATOM 520 C LYS A 102 -36.039 19.107 93.534 1.00 15.44 C ANISOU 520 C LYS A 102 1999 1976 1892 -43 36 198 C ATOM 521 O LYS A 102 -36.543 19.243 94.656 1.00 14.60 O ANISOU 521 O LYS A 102 1917 1874 1757 -48 45 190 O ATOM 522 CB LYS A 102 -34.025 20.450 92.773 1.00 14.34 C ANISOU 522 CB LYS A 102 1851 1819 1780 -51 0 194 C ATOM 523 CG LYS A 102 -34.615 21.687 93.449 1.00 32.02 C ANISOU 523 CG LYS A 102 4115 4050 4000 -50 13 173 C ATOM 524 CD LYS A 102 -34.131 22.976 92.774 1.00 40.79 C ANISOU 524 CD LYS A 102 5223 5146 5130 -49 8 163 C ATOM 525 CE LYS A 102 -34.816 24.206 93.321 1.00 51.34 C ANISOU 525 CE LYS A 102 6582 6472 6453 -46 24 141 C ATOM 526 NZ LYS A 102 -36.264 24.233 92.976 1.00 62.30 N ANISOU 526 NZ LYS A 102 7965 7864 7844 -27 56 136 N ATOM 527 N GLN A 103 -36.771 18.880 92.422 1.00 12.57 N ANISOU 527 N GLN A 103 1612 1614 1550 -31 53 201 N ATOM 528 CA GLN A 103 -38.233 18.854 92.432 1.00 12.35 C ANISOU 528 CA GLN A 103 1582 1593 1517 -21 82 194 C ATOM 529 C GLN A 103 -38.774 17.611 93.149 1.00 16.31 C ANISOU 529 C GLN A 103 2088 2106 2002 -28 91 204 C ATOM 530 O GLN A 103 -39.705 17.724 93.945 1.00 16.30 O ANISOU 530 O GLN A 103 2101 2111 1982 -28 112 196 O ATOM 531 CB GLN A 103 -38.789 18.947 90.999 1.00 13.16 C ANISOU 531 CB GLN A 103 1658 1696 1649 -8 93 195 C ATOM 532 CG GLN A 103 -38.422 20.264 90.276 1.00 16.63 C ANISOU 532 CG GLN A 103 2093 2122 2102 -1 88 186 C ATOM 533 CD GLN A 103 -39.072 21.490 90.906 1.00 26.64 C ANISOU 533 CD GLN A 103 3379 3383 3359 5 104 168 C ATOM 534 OE1 GLN A 103 -40.090 21.400 91.605 1.00 18.04 O ANISOU 534 OE1 GLN A 103 2298 2302 2257 9 124 161 O ATOM 535 NE2 GLN A 103 -38.564 22.673 90.562 1.00 14.34 N ANISOU 535 NE2 GLN A 103 1826 1811 1811 8 97 160 N ATOM 536 N ILE A 104 -38.159 16.423 92.897 1.00 12.35 N ANISOU 536 N ILE A 104 1577 1607 1509 -34 75 222 N ATOM 537 CA ILE A 104 -38.539 15.177 93.595 1.00 12.10 C ANISOU 537 CA ILE A 104 1553 1583 1463 -41 80 235 C ATOM 538 C ILE A 104 -38.363 15.336 95.119 1.00 17.12 C ANISOU 538 C ILE A 104 2221 2222 2063 -53 76 233 C ATOM 539 O ILE A 104 -39.273 15.006 95.883 1.00 16.16 O ANISOU 539 O ILE A 104 2112 2108 1921 -57 97 232 O ATOM 540 CB ILE A 104 -37.728 13.948 93.042 1.00 14.77 C ANISOU 540 CB ILE A 104 1876 1917 1818 -44 61 254 C ATOM 541 CG1 ILE A 104 -38.052 13.681 91.533 1.00 14.42 C ANISOU 541 CG1 ILE A 104 1802 1872 1805 -34 69 254 C ATOM 542 CG2 ILE A 104 -37.966 12.681 93.911 1.00 15.52 C ANISOU 542 CG2 ILE A 104 1983 2017 1897 -54 63 269 C ATOM 543 CD1 ILE A 104 -39.532 13.302 91.240 1.00 22.74 C ANISOU 543 CD1 ILE A 104 2846 2933 2860 -31 96 251 C ATOM 544 N ALA A 105 -37.195 15.874 95.552 1.00 15.53 N ANISOU 544 N ALA A 105 2033 2015 1854 -59 50 231 N ATOM 545 CA ALA A 105 -36.907 16.103 96.973 1.00 16.58 C ANISOU 545 CA ALA A 105 2200 2150 1951 -72 42 228 C ATOM 546 C ALA A 105 -37.945 17.034 97.593 1.00 22.21 C ANISOU 546 C ALA A 105 2931 2865 2642 -69 70 207 C ATOM 547 O ALA A 105 -38.392 16.794 98.712 1.00 21.71 O ANISOU 547 O ALA A 105 2893 2809 2546 -78 80 206 O ATOM 548 CB ALA A 105 -35.511 16.694 97.136 1.00 17.37 C ANISOU 548 CB ALA A 105 2305 2243 2051 -79 8 227 C ATOM 549 N SER A 106 -38.369 18.074 96.835 1.00 19.69 N ANISOU 549 N SER A 106 2600 2540 2342 -57 84 190 N ATOM 550 CA SER A 106 -39.381 19.029 97.285 1.00 20.14 C ANISOU 550 CA SER A 106 2671 2597 2385 -51 113 169 C ATOM 551 C SER A 106 -40.739 18.335 97.512 1.00 24.81 C ANISOU 551 C SER A 106 3257 3200 2969 -47 146 172 C ATOM 552 O SER A 106 -41.396 18.582 98.534 1.00 25.06 O ANISOU 552 O SER A 106 3311 3237 2973 -50 168 161 O ATOM 553 CB SER A 106 -39.526 20.161 96.275 1.00 23.54 C ANISOU 553 CB SER A 106 3085 3016 2843 -36 119 156 C ATOM 554 OG SER A 106 -40.471 21.122 96.707 1.00 33.27 O ANISOU 554 OG SER A 106 4330 4246 4065 -28 147 135 O ATOM 555 N ILE A 107 -41.133 17.421 96.588 1.00 20.73 N ANISOU 555 N ILE A 107 2710 2688 2477 -42 150 186 N ATOM 556 CA ILE A 107 -42.366 16.637 96.752 1.00 20.45 C ANISOU 556 CA ILE A 107 2666 2663 2439 -41 179 191 C ATOM 557 C ILE A 107 -42.233 15.701 97.972 1.00 24.24 C ANISOU 557 C ILE A 107 3172 3151 2887 -58 178 204 C ATOM 558 O ILE A 107 -43.178 15.567 98.747 1.00 23.91 O ANISOU 558 O ILE A 107 3141 3118 2824 -62 206 200 O ATOM 559 CB ILE A 107 -42.730 15.845 95.443 1.00 23.08 C ANISOU 559 CB ILE A 107 2963 2999 2807 -35 179 204 C ATOM 560 CG1 ILE A 107 -42.743 16.777 94.210 1.00 22.89 C ANISOU 560 CG1 ILE A 107 2917 2968 2812 -19 176 194 C ATOM 561 CG2 ILE A 107 -44.077 15.116 95.602 1.00 24.01 C ANISOU 561 CG2 ILE A 107 3070 3128 2924 -36 210 207 C ATOM 562 CD1 ILE A 107 -42.921 16.057 92.856 1.00 24.89 C ANISOU 562 CD1 ILE A 107 3138 3222 3095 -14 172 205 C ATOM 563 N ASN A 108 -41.010 15.131 98.187 1.00 20.89 N ANISOU 563 N ASN A 108 2758 2723 2456 -68 145 219 N ATOM 564 CA ASN A 108 -40.732 14.242 99.335 1.00 21.57 C ANISOU 564 CA ASN A 108 2870 2814 2510 -84 137 234 C ATOM 565 C ASN A 108 -40.874 14.974 100.681 1.00 27.74 C ANISOU 565 C ASN A 108 3690 3600 3250 -92 147 220 C ATOM 566 O ASN A 108 -41.284 14.361 101.667 1.00 28.10 O ANISOU 566 O ASN A 108 3757 3654 3265 -103 159 228 O ATOM 567 CB ASN A 108 -39.330 13.608 99.215 1.00 20.58 C ANISOU 567 CB ASN A 108 2744 2682 2392 -90 96 253 C ATOM 568 CG ASN A 108 -39.228 12.520 98.166 1.00 32.70 C ANISOU 568 CG ASN A 108 4250 4213 3961 -85 90 271 C ATOM 569 OD1 ASN A 108 -40.205 12.148 97.522 1.00 22.37 O ANISOU 569 OD1 ASN A 108 2922 2909 2670 -80 114 270 O ATOM 570 ND2 ASN A 108 -38.042 11.963 98.007 1.00 23.30 N ANISOU 570 ND2 ASN A 108 3056 3016 2780 -88 58 286 N ATOM 571 N ILE A 109 -40.504 16.288 100.730 1.00 25.05 N ANISOU 571 N ILE A 109 3359 3252 2906 -88 141 199 N ATOM 572 CA ILE A 109 -40.638 17.090 101.964 1.00 25.50 C ANISOU 572 CA ILE A 109 3454 3312 2923 -95 151 181 C ATOM 573 C ILE A 109 -42.115 17.196 102.356 1.00 28.96 C ANISOU 573 C ILE A 109 3896 3759 3350 -90 198 169 C ATOM 574 O ILE A 109 -42.460 17.003 103.523 1.00 28.74 O ANISOU 574 O ILE A 109 3899 3738 3282 -101 214 168 O ATOM 575 CB ILE A 109 -39.984 18.513 101.804 1.00 28.83 C ANISOU 575 CB ILE A 109 3884 3722 3350 -91 136 159 C ATOM 576 CG1 ILE A 109 -38.550 18.435 101.199 1.00 29.12 C ANISOU 576 CG1 ILE A 109 3907 3749 3407 -95 91 171 C ATOM 577 CG2 ILE A 109 -40.000 19.290 103.138 1.00 30.20 C ANISOU 577 CG2 ILE A 109 4102 3896 3478 -102 142 139 C ATOM 578 CD1 ILE A 109 -37.510 17.684 102.055 1.00 38.69 C ANISOU 578 CD1 ILE A 109 5140 4966 4594 -112 56 189 C ATOM 579 N VAL A 110 -42.998 17.457 101.357 1.00 24.86 N ANISOU 579 N VAL A 110 3343 3238 2865 -73 222 162 N ATOM 580 CA VAL A 110 -44.444 17.568 101.576 1.00 24.04 C ANISOU 580 CA VAL A 110 3233 3142 2758 -66 267 152 C ATOM 581 C VAL A 110 -45.042 16.210 102.016 1.00 26.76 C ANISOU 581 C VAL A 110 3577 3500 3091 -78 283 172 C ATOM 582 O VAL A 110 -45.753 16.151 103.016 1.00 25.54 O ANISOU 582 O VAL A 110 3444 3355 2907 -84 313 167 O ATOM 583 CB VAL A 110 -45.171 18.142 100.313 1.00 27.49 C ANISOU 583 CB VAL A 110 3631 3576 3240 -45 282 143 C ATOM 584 CG1 VAL A 110 -46.679 18.250 100.547 1.00 27.58 C ANISOU 584 CG1 VAL A 110 3631 3596 3251 -36 328 132 C ATOM 585 CG2 VAL A 110 -44.591 19.492 99.916 1.00 27.11 C ANISOU 585 CG2 VAL A 110 3586 3512 3202 -34 268 124 C ATOM 586 N ILE A 111 -44.713 15.115 101.283 1.00 23.45 N ANISOU 586 N ILE A 111 3135 3081 2695 -81 263 196 N ATOM 587 CA ILE A 111 -45.238 13.773 101.603 1.00 23.19 C ANISOU 587 CA ILE A 111 3100 3056 2654 -93 276 217 C ATOM 588 C ILE A 111 -44.837 13.331 103.021 1.00 29.02 C ANISOU 588 C ILE A 111 3881 3799 3345 -112 271 227 C ATOM 589 O ILE A 111 -45.682 12.847 103.771 1.00 28.99 O ANISOU 589 O ILE A 111 3890 3806 3319 -121 302 231 O ATOM 590 CB ILE A 111 -44.822 12.718 100.527 1.00 25.14 C ANISOU 590 CB ILE A 111 3318 3298 2936 -94 252 238 C ATOM 591 CG1 ILE A 111 -45.244 13.168 99.117 1.00 24.78 C ANISOU 591 CG1 ILE A 111 3233 3250 2933 -77 256 228 C ATOM 592 CG2 ILE A 111 -45.404 11.330 100.865 1.00 25.30 C ANISOU 592 CG2 ILE A 111 3337 3324 2950 -107 267 259 C ATOM 593 CD1 ILE A 111 -44.736 12.248 97.966 1.00 31.67 C ANISOU 593 CD1 ILE A 111 4080 4116 3838 -76 232 245 C ATOM 594 N ARG A 112 -43.552 13.518 103.392 1.00 26.05 N ANISOU 594 N ARG A 112 3529 3417 2952 -118 233 231 N ATOM 595 CA ARG A 112 -43.045 13.090 104.704 1.00 26.46 C ANISOU 595 CA ARG A 112 3623 3474 2958 -136 221 242 C ATOM 596 C ARG A 112 -43.689 13.880 105.863 1.00 30.90 C ANISOU 596 C ARG A 112 4220 4044 3477 -141 253 222 C ATOM 597 O ARG A 112 -44.046 13.289 106.885 1.00 31.21 O ANISOU 597 O ARG A 112 4287 4093 3480 -155 268 232 O ATOM 598 CB ARG A 112 -41.509 13.201 104.756 1.00 26.76 C ANISOU 598 CB ARG A 112 3672 3502 2991 -140 170 250 C ATOM 599 CG ARG A 112 -40.897 12.702 106.068 1.00 37.67 C ANISOU 599 CG ARG A 112 5097 4890 4327 -158 150 266 C ATOM 600 CD ARG A 112 -39.382 12.560 105.980 1.00 49.73 C ANISOU 600 CD ARG A 112 6625 6409 5859 -162 97 280 C ATOM 601 NE ARG A 112 -38.717 13.837 105.706 1.00 57.71 N ANISOU 601 NE ARG A 112 7635 7414 6879 -156 79 256 N ATOM 602 CZ ARG A 112 -38.253 14.190 104.509 1.00 70.65 C ANISOU 602 CZ ARG A 112 9239 9043 8562 -144 65 252 C ATOM 603 NH1 ARG A 112 -38.358 13.359 103.478 1.00 56.49 N ANISOU 603 NH1 ARG A 112 7411 7247 6807 -135 66 267 N ATOM 604 NH2 ARG A 112 -37.650 15.357 104.344 1.00 56.70 N ANISOU 604 NH2 ARG A 112 7474 7270 6800 -141 50 231 N ATOM 605 N SER A 113 -43.837 15.209 105.699 1.00 27.12 N ANISOU 605 N SER A 113 3741 3561 3004 -129 263 192 N ATOM 606 CA SER A 113 -44.399 16.063 106.745 1.00 27.57 C ANISOU 606 CA SER A 113 3831 3622 3021 -132 294 168 C ATOM 607 C SER A 113 -45.903 15.834 106.925 1.00 32.00 C ANISOU 607 C SER A 113 4381 4194 3582 -128 348 163 C ATOM 608 O SER A 113 -46.374 15.760 108.058 1.00 31.48 O ANISOU 608 O SER A 113 4349 4139 3474 -139 375 159 O ATOM 609 CB SER A 113 -44.118 17.533 106.450 1.00 31.39 C ANISOU 609 CB SER A 113 4316 4094 3515 -119 289 138 C ATOM 610 OG SER A 113 -44.705 17.933 105.224 1.00 41.58 O ANISOU 610 OG SER A 113 5564 5379 4854 -99 303 130 O ATOM 611 N LEU A 114 -46.662 15.711 105.803 1.00 28.57 N ANISOU 611 N LEU A 114 3900 3759 3195 -113 365 164 N ATOM 612 CA LEU A 114 -48.117 15.495 105.872 1.00 29.09 C ANISOU 612 CA LEU A 114 3949 3837 3269 -109 416 160 C ATOM 613 C LEU A 114 -48.476 14.117 106.432 1.00 35.55 C ANISOU 613 C LEU A 114 4774 4666 4068 -128 427 187 C ATOM 614 O LEU A 114 -49.434 14.004 107.195 1.00 35.59 O ANISOU 614 O LEU A 114 4790 4682 4051 -134 470 182 O ATOM 615 CB LEU A 114 -48.778 15.704 104.501 1.00 28.55 C ANISOU 615 CB LEU A 114 3828 3766 3256 -89 424 156 C ATOM 616 CG LEU A 114 -48.893 17.150 104.031 1.00 32.44 C ANISOU 616 CG LEU A 114 4312 4248 3767 -67 430 128 C ATOM 617 CD1 LEU A 114 -49.554 17.220 102.698 1.00 32.12 C ANISOU 617 CD1 LEU A 114 4220 4206 3778 -49 435 128 C ATOM 618 CD2 LEU A 114 -49.663 17.995 105.034 1.00 35.63 C ANISOU 618 CD2 LEU A 114 4740 4656 4143 -63 472 102 C ATOM 619 N THR A 115 -47.713 13.056 106.042 1.00 33.68 N ANISOU 619 N THR A 115 4531 4425 3842 -137 391 214 N ATOM 620 CA THR A 115 -47.947 11.690 106.559 1.00 34.64 C ANISOU 620 CA THR A 115 4662 4553 3948 -156 398 243 C ATOM 621 C THR A 115 -47.729 11.633 108.070 1.00 41.11 C ANISOU 621 C THR A 115 5534 5379 4706 -174 404 246 C ATOM 622 O THR A 115 -48.467 10.940 108.773 1.00 41.55 O ANISOU 622 O THR A 115 5602 5444 4739 -187 436 258 O ATOM 623 CB THR A 115 -47.060 10.665 105.828 1.00 42.75 C ANISOU 623 CB THR A 115 5675 5570 5000 -160 355 269 C ATOM 624 OG1 THR A 115 -45.709 11.123 105.841 1.00 44.34 O ANISOU 624 OG1 THR A 115 5892 5762 5193 -157 311 268 O ATOM 625 CG2 THR A 115 -47.516 10.413 104.394 1.00 40.40 C ANISOU 625 CG2 THR A 115 5325 5268 4757 -147 357 270 C ATOM 626 N GLU A 116 -46.727 12.382 108.576 1.00 38.67 N ANISOU 626 N GLU A 116 5258 5065 4369 -174 375 235 N ATOM 627 CA GLU A 116 -46.436 12.438 110.006 1.00 39.45 C ANISOU 627 CA GLU A 116 5411 5171 4407 -192 376 236 C ATOM 628 C GLU A 116 -47.475 13.298 110.753 1.00 45.04 C ANISOU 628 C GLU A 116 6137 5889 5087 -190 429 208 C ATOM 629 O GLU A 116 -47.943 12.904 111.825 1.00 45.07 O ANISOU 629 O GLU A 116 6174 5904 5047 -205 457 214 O ATOM 630 CB GLU A 116 -45.013 12.979 110.247 1.00 40.92 C ANISOU 630 CB GLU A 116 5623 5349 4575 -194 325 233 C ATOM 631 N LYS A 117 -47.844 14.472 110.175 1.00 42.41 N ANISOU 631 N LYS A 117 5784 5551 4781 -170 445 177 N ATOM 632 CA LYS A 117 -48.819 15.385 110.793 1.00 43.19 C ANISOU 632 CA LYS A 117 5896 5655 4859 -163 496 146 C ATOM 633 C LYS A 117 -50.227 14.765 110.789 1.00 48.55 C ANISOU 633 C LYS A 117 6549 6346 5550 -163 550 153 C ATOM 634 O LYS A 117 -50.780 14.485 111.855 1.00 49.00 O ANISOU 634 O LYS A 117 6637 6416 5566 -177 585 154 O ATOM 635 CB LYS A 117 -48.816 16.759 110.066 1.00 45.54 C ANISOU 635 CB LYS A 117 6175 5941 5188 -140 496 114 C ATOM 636 CG LYS A 117 -49.566 17.874 110.817 1.00 58.79 C ANISOU 636 CG LYS A 117 7876 7621 6842 -132 543 79 C ATOM 637 CD LYS A 117 -51.036 17.963 110.402 1.00 68.62 C ANISOU 637 CD LYS A 117 9080 8872 8121 -115 597 70 C ATOM 638 N ASP A 118 -50.802 14.548 109.589 1.00 45.19 N ANISOU 638 N ASP A 118 6069 5919 5182 -149 555 157 N ATOM 639 CA ASP A 118 -52.127 13.938 109.455 1.00 45.39 C ANISOU 639 CA ASP A 118 6063 5957 5227 -150 602 164 C ATOM 640 C ASP A 118 -52.261 13.210 108.106 1.00 49.03 C ANISOU 640 C ASP A 118 6471 6414 5745 -144 582 183 C ATOM 641 O ASP A 118 -52.560 13.842 107.086 1.00 48.44 O ANISOU 641 O ASP A 118 6357 6334 5713 -123 581 169 O ATOM 642 CB ASP A 118 -53.235 14.997 109.619 1.00 47.46 C ANISOU 642 CB ASP A 118 6314 6224 5496 -132 654 133 C ATOM 643 N LYS A 119 -51.963 11.897 108.089 1.00 45.43 N ANISOU 643 N LYS A 119 6017 5959 5287 -162 564 214 N ATOM 644 CA LYS A 119 -52.038 11.096 106.866 1.00 44.61 C ANISOU 644 CA LYS A 119 5868 5849 5233 -160 545 232 C ATOM 645 C LYS A 119 -53.485 10.887 106.432 1.00 48.13 C ANISOU 645 C LYS A 119 6270 6306 5711 -157 589 229 C ATOM 646 O LYS A 119 -53.771 10.871 105.232 1.00 47.83 O ANISOU 646 O LYS A 119 6188 6265 5721 -145 579 227 O ATOM 647 CB LYS A 119 -51.337 9.746 107.061 1.00 47.14 C ANISOU 647 CB LYS A 119 6206 6165 5542 -180 516 266 C ATOM 648 N ASP A 120 -54.410 10.739 107.417 1.00 44.17 N ANISOU 648 N ASP A 120 5783 5818 5183 -168 638 227 N ATOM 649 CA AASP A 120 -55.831 10.529 107.127 0.50 43.77 C ANISOU 649 CA AASP A 120 5690 5779 5162 -167 683 225 C ATOM 650 CA BASP A 120 -55.831 10.529 107.134 0.50 43.68 C ANISOU 650 CA BASP A 120 5679 5768 5151 -167 683 225 C ATOM 651 C ASP A 120 -56.523 11.825 106.675 1.00 46.56 C ANISOU 651 C ASP A 120 6013 6135 5542 -139 706 193 C ATOM 652 O ASP A 120 -57.357 11.790 105.773 1.00 46.28 O ANISOU 652 O ASP A 120 5927 6104 5553 -130 717 191 O ATOM 653 CB AASP A 120 -56.555 9.925 108.346 0.50 46.16 C ANISOU 653 CB AASP A 120 6017 6096 5428 -189 729 234 C ATOM 654 CB BASP A 120 -56.553 9.928 108.367 0.50 45.96 C ANISOU 654 CB BASP A 120 5992 6070 5401 -189 730 234 C ATOM 655 CG AASP A 120 -56.083 8.527 108.707 0.50 56.06 C ANISOU 655 CG AASP A 120 7293 7346 6663 -217 711 269 C ATOM 656 CG BASP A 120 -56.387 10.741 109.653 0.50 55.04 C ANISOU 656 CG BASP A 120 7192 7225 6495 -190 752 217 C ATOM 657 OD1AASP A 120 -54.859 8.345 108.901 0.50 56.86 O ANISOU 657 OD1AASP A 120 7429 7436 6740 -221 668 281 O ATOM 658 OD1BASP A 120 -55.501 11.630 109.688 0.50 55.22 O ANISOU 658 OD1BASP A 120 7239 7238 6504 -177 724 200 O ATOM 659 OD2AASP A 120 -56.942 7.638 108.876 0.50 61.23 O ANISOU 659 OD2AASP A 120 7932 8009 7325 -234 742 285 O ATOM 660 OD2BASP A 120 -57.096 10.444 110.637 0.50 61.00 O ANISOU 660 OD2BASP A 120 7966 7992 7218 -205 798 220 O ATOM 661 N ALA A 121 -56.176 12.974 107.305 1.00 41.83 N ANISOU 661 N ALA A 121 5447 5533 4915 -127 712 169 N ATOM 662 CA ALA A 121 -56.799 14.270 106.962 1.00 41.12 C ANISOU 662 CA ALA A 121 5333 5442 4849 -100 735 139 C ATOM 663 C ALA A 121 -56.285 14.830 105.624 1.00 42.70 C ANISOU 663 C ALA A 121 5503 5628 5091 -78 693 134 C ATOM 664 O ALA A 121 -57.042 15.466 104.896 1.00 42.01 O ANISOU 664 O ALA A 121 5376 5543 5045 -57 708 120 O ATOM 665 CB ALA A 121 -56.565 15.277 108.076 1.00 42.28 C ANISOU 665 CB ALA A 121 5527 5587 4949 -95 755 114 C ATOM 666 N TYR A 122 -54.991 14.634 105.328 1.00 37.72 N ANISOU 666 N TYR A 122 4893 4985 4453 -84 642 145 N ATOM 667 CA TYR A 122 -54.395 15.128 104.081 1.00 36.45 C ANISOU 667 CA TYR A 122 4708 4812 4330 -67 602 141 C ATOM 668 C TYR A 122 -54.191 13.979 103.067 1.00 36.95 C ANISOU 668 C TYR A 122 4741 4874 4423 -76 572 167 C ATOM 669 O TYR A 122 -53.256 14.022 102.264 1.00 36.17 O ANISOU 669 O TYR A 122 4638 4764 4340 -71 529 172 O ATOM 670 CB TYR A 122 -53.055 15.849 104.365 1.00 37.91 C ANISOU 670 CB TYR A 122 4934 4983 4489 -65 566 132 C ATOM 671 CG TYR A 122 -53.206 17.095 105.213 1.00 40.81 C ANISOU 671 CG TYR A 122 5330 5347 4830 -54 592 103 C ATOM 672 CD1 TYR A 122 -53.471 18.331 104.630 1.00 43.11 C ANISOU 672 CD1 TYR A 122 5603 5628 5149 -28 598 80 C ATOM 673 CD2 TYR A 122 -53.026 17.050 106.592 1.00 42.08 C ANISOU 673 CD2 TYR A 122 5540 5513 4937 -70 609 98 C ATOM 674 CE1 TYR A 122 -53.602 19.484 105.404 1.00 44.67 C ANISOU 674 CE1 TYR A 122 5829 5819 5323 -18 622 51 C ATOM 675 CE2 TYR A 122 -53.161 18.195 107.378 1.00 43.42 C ANISOU 675 CE2 TYR A 122 5739 5678 5080 -61 634 69 C ATOM 676 CZ TYR A 122 -53.446 19.412 106.779 1.00 52.30 C ANISOU 676 CZ TYR A 122 6844 6791 6235 -35 641 44 C ATOM 677 OH TYR A 122 -53.570 20.546 107.547 1.00 55.12 O ANISOU 677 OH TYR A 122 7233 7142 6569 -26 666 13 O ATOM 678 N ALA A 123 -55.096 12.971 103.085 1.00 30.66 N ANISOU 678 N ALA A 123 3922 4089 3637 -89 596 182 N ATOM 679 CA ALA A 123 -54.981 11.790 102.221 1.00 28.97 C ANISOU 679 CA ALA A 123 3683 3874 3450 -101 571 205 C ATOM 680 C ALA A 123 -55.027 12.146 100.724 1.00 29.63 C ANISOU 680 C ALA A 123 3724 3952 3581 -82 547 200 C ATOM 681 O ALA A 123 -54.279 11.566 99.936 1.00 29.11 O ANISOU 681 O ALA A 123 3653 3877 3530 -87 510 214 O ATOM 682 CB ALA A 123 -56.071 10.786 102.558 1.00 29.96 C ANISOU 682 CB ALA A 123 3791 4012 3579 -119 607 219 C ATOM 683 N ASN A 124 -55.907 13.104 100.333 1.00 23.52 N ANISOU 683 N ASN A 124 2921 3184 2832 -61 570 182 N ATOM 684 CA ASN A 124 -56.044 13.516 98.920 1.00 21.49 C ANISOU 684 CA ASN A 124 2624 2923 2619 -43 548 178 C ATOM 685 C ASN A 124 -54.812 14.297 98.430 1.00 23.05 C ANISOU 685 C ASN A 124 2840 3104 2814 -30 509 171 C ATOM 686 O ASN A 124 -54.451 14.201 97.255 1.00 21.84 O ANISOU 686 O ASN A 124 2666 2945 2688 -24 478 177 O ATOM 687 CB ASN A 124 -57.313 14.336 98.717 1.00 19.33 C ANISOU 687 CB ASN A 124 2315 2658 2371 -23 582 162 C ATOM 688 CG ASN A 124 -58.582 13.568 99.007 1.00 25.94 C ANISOU 688 CG ASN A 124 3124 3513 3220 -36 619 169 C ATOM 689 OD1 ASN A 124 -58.771 12.433 98.557 1.00 18.33 O ANISOU 689 OD1 ASN A 124 2142 2554 2270 -54 609 186 O ATOM 690 ND2 ASN A 124 -59.511 14.203 99.702 1.00 14.94 N ANISOU 690 ND2 ASN A 124 1724 2129 1824 -26 663 154 N ATOM 691 N THR A 125 -54.151 15.051 99.340 1.00 18.78 N ANISOU 691 N THR A 125 2340 2557 2241 -27 511 159 N ATOM 692 CA THR A 125 -52.928 15.797 99.006 1.00 17.70 C ANISOU 692 CA THR A 125 2223 2404 2099 -18 475 153 C ATOM 693 C THR A 125 -51.732 14.836 98.884 1.00 20.07 C ANISOU 693 C THR A 125 2540 2697 2388 -36 436 173 C ATOM 694 O THR A 125 -50.918 14.974 97.969 1.00 19.30 O ANISOU 694 O THR A 125 2435 2590 2308 -30 402 176 O ATOM 695 CB THR A 125 -52.669 16.901 100.055 1.00 24.61 C ANISOU 695 CB THR A 125 3135 3273 2942 -12 489 132 C ATOM 696 OG1 THR A 125 -53.878 17.630 100.277 1.00 24.07 O ANISOU 696 OG1 THR A 125 3051 3211 2885 4 531 114 O ATOM 697 CG2 THR A 125 -51.556 17.854 99.636 1.00 20.52 C ANISOU 697 CG2 THR A 125 2633 2738 2427 -2 456 122 C ATOM 698 N ILE A 126 -51.646 13.847 99.797 1.00 15.89 N ANISOU 698 N ILE A 126 2034 2174 1831 -57 443 187 N ATOM 699 CA ILE A 126 -50.589 12.840 99.765 1.00 15.34 C ANISOU 699 CA ILE A 126 1980 2098 1752 -73 409 208 C ATOM 700 C ILE A 126 -50.733 11.946 98.526 1.00 18.59 C ANISOU 700 C ILE A 126 2355 2508 2201 -74 393 222 C ATOM 701 O ILE A 126 -49.749 11.708 97.826 1.00 17.80 O ANISOU 701 O ILE A 126 2253 2397 2112 -73 358 230 O ATOM 702 CB ILE A 126 -50.572 12.012 101.091 1.00 19.09 C ANISOU 702 CB ILE A 126 2488 2578 2187 -95 422 221 C ATOM 703 CG1 ILE A 126 -50.193 12.916 102.296 1.00 19.74 C ANISOU 703 CG1 ILE A 126 2613 2661 2227 -95 430 206 C ATOM 704 CG2 ILE A 126 -49.614 10.802 100.979 1.00 20.05 C ANISOU 704 CG2 ILE A 126 2620 2692 2306 -110 388 247 C ATOM 705 CD1 ILE A 126 -50.579 12.351 103.649 1.00 25.44 C ANISOU 705 CD1 ILE A 126 3366 3392 2907 -114 458 214 C ATOM 706 N ALA A 127 -51.982 11.502 98.217 1.00 15.24 N ANISOU 706 N ALA A 127 1900 2094 1797 -77 420 224 N ATOM 707 CA ALA A 127 -52.249 10.667 97.034 1.00 14.41 C ANISOU 707 CA ALA A 127 1760 1988 1726 -80 407 235 C ATOM 708 C ALA A 127 -51.792 11.373 95.752 1.00 17.92 C ANISOU 708 C ALA A 127 2185 2426 2199 -61 380 226 C ATOM 709 O ALA A 127 -51.022 10.801 94.979 1.00 17.18 O ANISOU 709 O ALA A 127 2087 2323 2117 -65 350 236 O ATOM 710 CB ALA A 127 -53.728 10.335 96.951 1.00 14.99 C ANISOU 710 CB ALA A 127 1801 2076 1818 -84 442 234 C ATOM 711 N PHE A 128 -52.180 12.664 95.583 1.00 14.44 N ANISOU 711 N PHE A 128 1735 1987 1766 -41 391 208 N ATOM 712 CA PHE A 128 -51.752 13.467 94.432 1.00 13.99 C ANISOU 712 CA PHE A 128 1662 1922 1732 -23 367 201 C ATOM 713 C PHE A 128 -50.226 13.623 94.395 1.00 18.56 C ANISOU 713 C PHE A 128 2268 2487 2297 -25 333 204 C ATOM 714 O PHE A 128 -49.628 13.549 93.322 1.00 17.77 O ANISOU 714 O PHE A 128 2155 2379 2216 -20 307 208 O ATOM 715 CB PHE A 128 -52.440 14.854 94.444 1.00 15.61 C ANISOU 715 CB PHE A 128 1858 2129 1946 -2 386 182 C ATOM 716 CG PHE A 128 -51.638 15.942 93.763 1.00 16.74 C ANISOU 716 CG PHE A 128 2005 2259 2097 15 362 173 C ATOM 717 CD1 PHE A 128 -51.616 16.049 92.379 1.00 19.35 C ANISOU 717 CD1 PHE A 128 2308 2587 2456 25 342 177 C ATOM 718 CD2 PHE A 128 -50.847 16.812 94.503 1.00 18.51 C ANISOU 718 CD2 PHE A 128 2263 2472 2298 19 359 162 C ATOM 719 CE1 PHE A 128 -50.814 16.998 91.751 1.00 20.07 C ANISOU 719 CE1 PHE A 128 2406 2665 2554 38 320 171 C ATOM 720 CE2 PHE A 128 -50.053 17.766 93.871 1.00 21.00 C ANISOU 720 CE2 PHE A 128 2583 2775 2623 31 336 156 C ATOM 721 CZ PHE A 128 -50.051 17.862 92.501 1.00 19.12 C ANISOU 721 CZ PHE A 128 2317 2533 2413 41 318 161 C ATOM 722 N ALA A 129 -49.599 13.865 95.572 1.00 15.77 N ANISOU 722 N ALA A 129 1951 2130 1911 -31 335 201 N ATOM 723 CA ALA A 129 -48.153 14.074 95.656 1.00 15.48 C ANISOU 723 CA ALA A 129 1938 2080 1861 -33 302 204 C ATOM 724 C ALA A 129 -47.381 12.832 95.237 1.00 20.07 C ANISOU 724 C ALA A 129 2518 2658 2449 -46 277 224 C ATOM 725 O ALA A 129 -46.336 12.949 94.599 1.00 20.00 O ANISOU 725 O ALA A 129 2510 2640 2451 -42 248 227 O ATOM 726 CB ALA A 129 -47.764 14.484 97.061 1.00 16.37 C ANISOU 726 CB ALA A 129 2091 2193 1936 -40 309 198 C ATOM 727 N ARG A 130 -47.917 11.631 95.557 1.00 16.75 N ANISOU 727 N ARG A 130 2095 2243 2025 -60 289 238 N ATOM 728 CA ARG A 130 -47.293 10.357 95.158 1.00 15.82 C ANISOU 728 CA ARG A 130 1976 2119 1916 -71 267 257 C ATOM 729 C ARG A 130 -47.389 10.143 93.633 1.00 18.43 C ANISOU 729 C ARG A 130 2273 2446 2282 -64 255 257 C ATOM 730 O ARG A 130 -46.474 9.572 93.038 1.00 18.20 O ANISOU 730 O ARG A 130 2244 2408 2264 -66 231 266 O ATOM 731 CB ARG A 130 -47.925 9.176 95.924 1.00 14.68 C ANISOU 731 CB ARG A 130 1839 1980 1759 -90 286 272 C ATOM 732 CG ARG A 130 -47.727 9.276 97.445 1.00 19.62 C ANISOU 732 CG ARG A 130 2502 2609 2345 -99 295 275 C ATOM 733 CD ARG A 130 -48.474 8.196 98.204 1.00 13.17 C ANISOU 733 CD ARG A 130 1693 1797 1514 -118 319 290 C ATOM 734 NE ARG A 130 -47.849 6.884 98.043 1.00 14.60 N ANISOU 734 NE ARG A 130 1879 1968 1701 -129 298 312 N ATOM 735 CZ ARG A 130 -48.215 5.804 98.723 1.00 24.59 C ANISOU 735 CZ ARG A 130 3157 3233 2954 -147 310 330 C ATOM 736 NH1 ARG A 130 -49.191 5.876 99.619 1.00 10.66 N ANISOU 736 NH1 ARG A 130 1402 1481 1169 -157 345 329 N ATOM 737 NH2 ARG A 130 -47.599 4.648 98.522 1.00 13.04 N ANISOU 737 NH2 ARG A 130 1698 1756 1499 -156 290 351 N ATOM 738 N ILE A 131 -48.503 10.643 92.995 1.00 14.17 N ANISOU 738 N ILE A 131 1706 1915 1761 -55 273 246 N ATOM 739 CA AILE A 131 -48.679 10.549 91.543 0.50 13.27 C ANISOU 739 CA AILE A 131 1563 1801 1678 -48 261 244 C ATOM 740 CA BILE A 131 -48.690 10.563 91.534 0.50 13.37 C ANISOU 740 CA BILE A 131 1575 1814 1691 -48 261 244 C ATOM 741 C ILE A 131 -47.709 11.488 90.821 1.00 17.19 C ANISOU 741 C ILE A 131 2061 2288 2181 -33 238 237 C ATOM 742 O ILE A 131 -47.044 11.072 89.864 1.00 16.53 O ANISOU 742 O ILE A 131 1971 2198 2112 -33 217 243 O ATOM 743 CB AILE A 131 -50.164 10.829 91.139 0.50 16.30 C ANISOU 743 CB AILE A 131 1916 2198 2079 -42 284 236 C ATOM 744 CB BILE A 131 -50.176 10.897 91.136 0.50 16.51 C ANISOU 744 CB BILE A 131 1943 2225 2106 -41 285 235 C ATOM 745 CG1AILE A 131 -51.121 9.796 91.787 0.50 16.63 C ANISOU 745 CG1AILE A 131 1953 2249 2118 -60 308 244 C ATOM 746 CG1BILE A 131 -51.193 9.954 91.850 0.50 17.02 C ANISOU 746 CG1BILE A 131 2002 2299 2166 -58 310 243 C ATOM 747 CG2AILE A 131 -50.324 10.855 89.601 0.50 16.50 C ANISOU 747 CG2AILE A 131 1913 2224 2133 -35 268 234 C ATOM 748 CG2BILE A 131 -50.364 10.886 89.601 0.50 16.74 C ANISOU 748 CG2BILE A 131 1943 2255 2164 -34 269 234 C ATOM 749 CD1AILE A 131 -52.598 10.202 91.768 0.50 20.33 C ANISOU 749 CD1AILE A 131 2393 2732 2599 -55 336 236 C ATOM 750 CD1BILE A 131 -51.024 8.476 91.539 0.50 22.30 C ANISOU 750 CD1BILE A 131 2669 2963 2842 -77 300 258 C ATOM 751 N TRP A 132 -47.635 12.767 91.269 1.00 13.67 N ANISOU 751 N TRP A 132 1626 1842 1726 -22 244 225 N ATOM 752 CA TRP A 132 -46.769 13.757 90.643 1.00 13.45 C ANISOU 752 CA TRP A 132 1601 1805 1704 -9 224 218 C ATOM 753 C TRP A 132 -45.290 13.434 90.859 1.00 17.38 C ANISOU 753 C TRP A 132 2120 2292 2192 -17 199 226 C ATOM 754 O TRP A 132 -44.467 13.709 89.986 1.00 16.78 O ANISOU 754 O TRP A 132 2038 2208 2128 -11 179 227 O ATOM 755 CB TRP A 132 -47.104 15.169 91.144 1.00 12.35 C ANISOU 755 CB TRP A 132 1470 1665 1558 4 238 203 C ATOM 756 CG TRP A 132 -46.626 16.250 90.228 1.00 13.04 C ANISOU 756 CG TRP A 132 1552 1744 1660 18 223 196 C ATOM 757 CD1 TRP A 132 -45.608 17.127 90.457 1.00 15.71 C ANISOU 757 CD1 TRP A 132 1910 2070 1990 21 210 190 C ATOM 758 CD2 TRP A 132 -47.038 16.460 88.868 1.00 12.79 C ANISOU 758 CD2 TRP A 132 1493 1713 1654 29 218 197 C ATOM 759 NE1 TRP A 132 -45.412 17.925 89.351 1.00 14.86 N ANISOU 759 NE1 TRP A 132 1790 1955 1902 34 199 187 N ATOM 760 CE2 TRP A 132 -46.260 17.519 88.353 1.00 16.30 C ANISOU 760 CE2 TRP A 132 1944 2145 2103 39 203 192 C ATOM 761 CE3 TRP A 132 -47.996 15.853 88.031 1.00 14.09 C ANISOU 761 CE3 TRP A 132 1629 1887 1836 30 223 201 C ATOM 762 CZ2 TRP A 132 -46.411 17.992 87.043 1.00 15.79 C ANISOU 762 CZ2 TRP A 132 1861 2080 2060 51 195 193 C ATOM 763 CZ3 TRP A 132 -48.143 16.321 86.735 1.00 15.71 C ANISOU 763 CZ3 TRP A 132 1815 2092 2061 42 212 202 C ATOM 764 CH2 TRP A 132 -47.366 17.384 86.256 1.00 16.30 C ANISOU 764 CH2 TRP A 132 1899 2155 2140 53 199 198 C ATOM 765 N ARG A 133 -44.961 12.789 91.996 1.00 14.53 N ANISOU 765 N ARG A 133 1781 1931 1809 -30 200 234 N ATOM 766 CA ARG A 133 -43.598 12.324 92.284 1.00 13.98 C ANISOU 766 CA ARG A 133 1728 1852 1731 -37 174 245 C ATOM 767 C ARG A 133 -43.193 11.234 91.277 1.00 17.22 C ANISOU 767 C ARG A 133 2121 2257 2162 -40 160 257 C ATOM 768 O ARG A 133 -42.068 11.246 90.772 1.00 18.30 O ANISOU 768 O ARG A 133 2258 2386 2309 -37 138 261 O ATOM 769 CB ARG A 133 -43.514 11.790 93.733 1.00 14.34 C ANISOU 769 CB ARG A 133 1801 1900 1746 -50 179 253 C ATOM 770 CG ARG A 133 -42.157 11.215 94.118 1.00 18.43 C ANISOU 770 CG ARG A 133 2336 2410 2256 -58 150 267 C ATOM 771 CD ARG A 133 -42.189 10.675 95.540 1.00 18.51 C ANISOU 771 CD ARG A 133 2374 2423 2234 -71 154 277 C ATOM 772 NE ARG A 133 -40.962 9.965 95.886 1.00 12.86 N ANISOU 772 NE ARG A 133 1672 1700 1514 -78 125 294 N ATOM 773 CZ ARG A 133 -40.819 8.648 95.783 1.00 27.79 C ANISOU 773 CZ ARG A 133 3560 3586 3413 -84 119 313 C ATOM 774 NH1 ARG A 133 -41.826 7.895 95.356 1.00 21.94 N ANISOU 774 NH1 ARG A 133 2804 2847 2685 -87 140 316 N ATOM 775 NH2 ARG A 133 -39.673 8.073 96.117 1.00 15.33 N ANISOU 775 NH2 ARG A 133 1992 1999 1832 -88 91 329 N ATOM 776 N VAL A 134 -44.136 10.340 90.934 1.00 12.50 N ANISOU 776 N VAL A 134 1509 1665 1575 -45 174 262 N ATOM 777 CA VAL A 134 -43.900 9.302 89.930 1.00 12.02 C ANISOU 777 CA VAL A 134 1434 1599 1535 -48 163 270 C ATOM 778 C VAL A 134 -43.698 9.928 88.539 1.00 15.55 C ANISOU 778 C VAL A 134 1861 2044 2003 -36 154 261 C ATOM 779 O VAL A 134 -42.674 9.678 87.898 1.00 15.06 O ANISOU 779 O VAL A 134 1798 1973 1951 -34 136 265 O ATOM 780 CB VAL A 134 -45.041 8.238 89.925 1.00 15.68 C ANISOU 780 CB VAL A 134 1887 2068 2004 -59 181 276 C ATOM 781 CG1 VAL A 134 -45.006 7.395 88.646 1.00 15.18 C ANISOU 781 CG1 VAL A 134 1805 1999 1964 -61 172 278 C ATOM 782 CG2 VAL A 134 -44.965 7.351 91.163 1.00 15.56 C ANISOU 782 CG2 VAL A 134 1892 2049 1969 -73 186 290 C ATOM 783 N TYR A 135 -44.642 10.810 88.113 1.00 11.22 N ANISOU 783 N TYR A 135 1299 1505 1460 -27 167 250 N ATOM 784 CA TYR A 135 -44.602 11.439 86.785 1.00 11.08 C ANISOU 784 CA TYR A 135 1264 1487 1460 -16 159 244 C ATOM 785 C TYR A 135 -43.309 12.223 86.541 1.00 14.54 C ANISOU 785 C TYR A 135 1712 1915 1898 -9 141 242 C ATOM 786 O TYR A 135 -42.684 12.058 85.494 1.00 12.63 O ANISOU 786 O TYR A 135 1462 1669 1669 -7 129 244 O ATOM 787 CB TYR A 135 -45.839 12.342 86.562 1.00 12.22 C ANISOU 787 CB TYR A 135 1393 1641 1610 -6 174 234 C ATOM 788 CG TYR A 135 -45.821 13.062 85.231 1.00 14.23 C ANISOU 788 CG TYR A 135 1633 1896 1880 6 165 229 C ATOM 789 CD1 TYR A 135 -46.042 12.375 84.040 1.00 16.85 C ANISOU 789 CD1 TYR A 135 1948 2230 2225 3 157 232 C ATOM 790 CD2 TYR A 135 -45.591 14.431 85.160 1.00 15.16 C ANISOU 790 CD2 TYR A 135 1754 2008 1997 19 163 222 C ATOM 791 CE1 TYR A 135 -45.993 13.026 82.807 1.00 18.30 C ANISOU 791 CE1 TYR A 135 2120 2413 2420 13 147 229 C ATOM 792 CE2 TYR A 135 -45.563 15.100 83.934 1.00 16.22 C ANISOU 792 CE2 TYR A 135 1878 2142 2145 30 154 221 C ATOM 793 CZ TYR A 135 -45.765 14.393 82.759 1.00 21.99 C ANISOU 793 CZ TYR A 135 2592 2877 2886 27 146 225 C ATOM 794 OH TYR A 135 -45.731 15.044 81.548 1.00 18.62 O ANISOU 794 OH TYR A 135 2157 2450 2469 36 136 225 O ATOM 795 N VAL A 136 -42.920 13.100 87.495 1.00 12.99 N ANISOU 795 N VAL A 136 1533 1716 1687 -7 141 238 N ATOM 796 CA VAL A 136 -41.704 13.916 87.354 1.00 13.06 C ANISOU 796 CA VAL A 136 1551 1716 1697 -2 124 236 C ATOM 797 C VAL A 136 -40.441 13.028 87.229 1.00 16.84 C ANISOU 797 C VAL A 136 2032 2186 2179 -9 106 247 C ATOM 798 O VAL A 136 -39.579 13.301 86.385 1.00 16.32 O ANISOU 798 O VAL A 136 1960 2114 2126 -6 94 247 O ATOM 799 CB VAL A 136 -41.568 14.969 88.499 1.00 17.64 C ANISOU 799 CB VAL A 136 2151 2293 2258 -1 127 227 C ATOM 800 CG1 VAL A 136 -40.232 15.710 88.410 1.00 17.75 C ANISOU 800 CG1 VAL A 136 2175 2297 2274 -1 108 226 C ATOM 801 CG2 VAL A 136 -42.728 15.952 88.473 1.00 17.61 C ANISOU 801 CG2 VAL A 136 2142 2293 2254 9 147 215 C ATOM 802 N HIS A 137 -40.367 11.928 88.026 1.00 12.83 N ANISOU 802 N HIS A 137 1533 1678 1662 -19 105 257 N ATOM 803 CA HIS A 137 -39.209 11.031 87.985 1.00 11.95 C ANISOU 803 CA HIS A 137 1424 1559 1557 -24 87 268 C ATOM 804 C HIS A 137 -39.108 10.256 86.650 1.00 14.28 C ANISOU 804 C HIS A 137 1701 1850 1874 -21 86 271 C ATOM 805 O HIS A 137 -38.003 9.963 86.207 1.00 14.19 O ANISOU 805 O HIS A 137 1686 1830 1874 -20 72 276 O ATOM 806 CB HIS A 137 -39.209 10.065 89.177 1.00 13.03 C ANISOU 806 CB HIS A 137 1577 1695 1678 -34 86 280 C ATOM 807 CG HIS A 137 -37.913 9.324 89.338 1.00 16.17 C ANISOU 807 CG HIS A 137 1978 2082 2081 -37 65 293 C ATOM 808 ND1 HIS A 137 -37.716 8.085 88.760 1.00 17.59 N ANISOU 808 ND1 HIS A 137 2150 2255 2278 -38 63 303 N ATOM 809 CD2 HIS A 137 -36.760 9.721 89.925 1.00 17.74 C ANISOU 809 CD2 HIS A 137 2188 2278 2276 -37 45 298 C ATOM 810 CE1 HIS A 137 -36.472 7.745 89.055 1.00 17.02 C ANISOU 810 CE1 HIS A 137 2082 2175 2211 -37 43 314 C ATOM 811 NE2 HIS A 137 -35.859 8.697 89.758 1.00 17.41 N ANISOU 811 NE2 HIS A 137 2141 2226 2247 -37 31 311 N ATOM 812 N THR A 138 -40.270 9.951 85.994 1.00 10.51 N ANISOU 812 N THR A 138 1212 1379 1403 -21 100 266 N ATOM 813 CA THR A 138 -40.255 9.267 84.683 1.00 10.58 C ANISOU 813 CA THR A 138 1205 1385 1429 -20 99 266 C ATOM 814 C THR A 138 -39.511 10.111 83.658 1.00 15.49 C ANISOU 814 C THR A 138 1820 2005 2061 -11 91 261 C ATOM 815 O THR A 138 -38.709 9.583 82.898 1.00 15.14 O ANISOU 815 O THR A 138 1772 1954 2029 -10 84 263 O ATOM 816 CB THR A 138 -41.703 8.926 84.197 1.00 16.38 C ANISOU 816 CB THR A 138 1927 2128 2167 -24 113 261 C ATOM 817 OG1 THR A 138 -42.396 10.132 83.857 1.00 17.05 O ANISOU 817 OG1 THR A 138 2005 2223 2251 -15 119 252 O ATOM 818 CG2 THR A 138 -42.496 8.128 85.220 1.00 13.66 C ANISOU 818 CG2 THR A 138 1589 1787 1813 -35 124 267 C ATOM 819 N LEU A 139 -39.719 11.451 83.698 1.00 13.22 N ANISOU 819 N LEU A 139 1534 1721 1768 -5 93 254 N ATOM 820 CA LEU A 139 -39.059 12.391 82.770 1.00 12.86 C ANISOU 820 CA LEU A 139 1484 1673 1731 3 87 250 C ATOM 821 C LEU A 139 -37.544 12.384 82.956 1.00 15.92 C ANISOU 821 C LEU A 139 1876 2051 2123 1 73 255 C ATOM 822 O LEU A 139 -36.814 12.622 82.005 1.00 16.18 O ANISOU 822 O LEU A 139 1902 2080 2167 5 69 255 O ATOM 823 CB LEU A 139 -39.610 13.819 82.964 1.00 12.96 C ANISOU 823 CB LEU A 139 1499 1689 1737 10 92 243 C ATOM 824 CG LEU A 139 -41.144 13.959 82.921 1.00 17.61 C ANISOU 824 CG LEU A 139 2079 2287 2323 14 105 238 C ATOM 825 CD1 LEU A 139 -41.573 15.352 83.339 1.00 18.03 C ANISOU 825 CD1 LEU A 139 2138 2341 2372 23 111 230 C ATOM 826 CD2 LEU A 139 -41.693 13.619 81.541 1.00 18.65 C ANISOU 826 CD2 LEU A 139 2195 2424 2466 16 106 237 C ATOM 827 N ALA A 140 -37.071 12.087 84.185 1.00 11.49 N ANISOU 827 N ALA A 140 1326 1487 1553 -4 66 261 N ATOM 828 CA ALA A 140 -35.637 11.999 84.468 1.00 10.49 C ANISOU 828 CA ALA A 140 1201 1351 1432 -6 50 268 C ATOM 829 C ALA A 140 -35.090 10.604 84.124 1.00 14.07 C ANISOU 829 C ALA A 140 1649 1800 1899 -7 46 277 C ATOM 830 O ALA A 140 -34.069 10.493 83.441 1.00 14.37 O ANISOU 830 O ALA A 140 1677 1831 1952 -4 40 279 O ATOM 831 CB ALA A 140 -35.374 12.315 85.932 1.00 11.17 C ANISOU 831 CB ALA A 140 1305 1438 1502 -12 41 270 C ATOM 832 N ALA A 141 -35.789 9.532 84.585 1.00 10.08 N ANISOU 832 N ALA A 141 1147 1294 1388 -11 52 281 N ATOM 833 CA ALA A 141 -35.345 8.141 84.391 1.00 9.33 C ANISOU 833 CA ALA A 141 1049 1190 1305 -12 49 290 C ATOM 834 C ALA A 141 -35.364 7.705 82.911 1.00 12.48 C ANISOU 834 C ALA A 141 1436 1587 1721 -8 57 284 C ATOM 835 O ALA A 141 -34.549 6.888 82.513 1.00 12.30 O ANISOU 835 O ALA A 141 1407 1553 1714 -6 53 288 O ATOM 836 CB ALA A 141 -36.194 7.201 85.223 1.00 10.07 C ANISOU 836 CB ALA A 141 1153 1284 1389 -20 55 297 C ATOM 837 N ASP A 142 -36.304 8.244 82.105 1.00 9.23 N ANISOU 837 N ASP A 142 1018 1183 1305 -8 68 274 N ATOM 838 CA ASP A 142 -36.391 7.885 80.673 1.00 8.40 C ANISOU 838 CA ASP A 142 903 1076 1211 -5 74 267 C ATOM 839 C ASP A 142 -35.259 8.532 79.868 1.00 13.34 C ANISOU 839 C ASP A 142 1523 1700 1847 1 71 265 C ATOM 840 O ASP A 142 -34.959 8.086 78.754 1.00 13.35 O ANISOU 840 O ASP A 142 1518 1698 1858 4 76 261 O ATOM 841 CB ASP A 142 -37.770 8.275 80.086 1.00 9.44 C ANISOU 841 CB ASP A 142 1031 1221 1336 -7 83 258 C ATOM 842 CG ASP A 142 -38.933 7.443 80.618 1.00 16.36 C ANISOU 842 CG ASP A 142 1909 2100 2207 -15 90 259 C ATOM 843 OD1 ASP A 142 -38.672 6.401 81.271 1.00 15.27 O ANISOU 843 OD1 ASP A 142 1777 1952 2071 -21 89 267 O ATOM 844 OD2 ASP A 142 -40.102 7.804 80.334 1.00 22.37 O ANISOU 844 OD2 ASP A 142 2664 2871 2963 -17 96 254 O ATOM 845 N LYS A 143 -34.602 9.565 80.451 1.00 10.06 N ANISOU 845 N LYS A 143 1110 1285 1429 3 63 268 N ATOM 846 CA LYS A 143 -33.477 10.264 79.815 1.00 9.46 C ANISOU 846 CA LYS A 143 1026 1206 1363 7 59 267 C ATOM 847 C LYS A 143 -32.142 9.627 80.191 1.00 13.68 C ANISOU 847 C LYS A 143 1555 1730 1912 9 50 276 C ATOM 848 O LYS A 143 -31.353 9.291 79.308 1.00 14.61 O ANISOU 848 O LYS A 143 1663 1844 2045 13 55 275 O ATOM 849 CB LYS A 143 -33.469 11.760 80.213 1.00 11.32 C ANISOU 849 CB LYS A 143 1266 1445 1590 7 55 265 C ATOM 850 CG LYS A 143 -34.623 12.557 79.646 1.00 10.15 C ANISOU 850 CG LYS A 143 1120 1305 1432 10 64 258 C ATOM 851 CD LYS A 143 -34.579 14.015 80.126 1.00 13.29 C ANISOU 851 CD LYS A 143 1524 1703 1824 11 60 256 C ATOM 852 CE LYS A 143 -35.655 14.868 79.484 1.00 14.41 C ANISOU 852 CE LYS A 143 1666 1850 1959 16 68 250 C ATOM 853 NZ LYS A 143 -37.020 14.391 79.825 1.00 18.60 N ANISOU 853 NZ LYS A 143 2197 2389 2482 17 75 247 N ATOM 854 N PHE A 144 -31.854 9.525 81.510 1.00 9.75 N ANISOU 854 N PHE A 144 1064 1231 1409 6 37 284 N ATOM 855 CA PHE A 144 -30.536 9.085 81.994 1.00 10.01 C ANISOU 855 CA PHE A 144 1090 1256 1457 7 24 294 C ATOM 856 C PHE A 144 -30.460 7.581 82.273 1.00 14.34 C ANISOU 856 C PHE A 144 1640 1795 2014 10 22 302 C ATOM 857 O PHE A 144 -29.366 7.015 82.280 1.00 13.97 O ANISOU 857 O PHE A 144 1583 1740 1986 15 15 310 O ATOM 858 CB PHE A 144 -30.122 9.881 83.249 1.00 11.91 C ANISOU 858 CB PHE A 144 1338 1499 1687 2 6 299 C ATOM 859 CG PHE A 144 -30.069 11.376 83.053 1.00 12.68 C ANISOU 859 CG PHE A 144 1437 1602 1780 -1 6 291 C ATOM 860 CD1 PHE A 144 -28.967 11.976 82.456 1.00 15.00 C ANISOU 860 CD1 PHE A 144 1717 1892 2089 0 3 291 C ATOM 861 CD2 PHE A 144 -31.071 12.196 83.560 1.00 14.79 C ANISOU 861 CD2 PHE A 144 1718 1875 2026 -4 10 284 C ATOM 862 CE1 PHE A 144 -28.899 13.367 82.311 1.00 15.20 C ANISOU 862 CE1 PHE A 144 1745 1920 2111 -4 3 284 C ATOM 863 CE2 PHE A 144 -30.997 13.587 83.422 1.00 17.59 C ANISOU 863 CE2 PHE A 144 2076 2231 2378 -6 10 276 C ATOM 864 CZ PHE A 144 -29.909 14.161 82.800 1.00 14.92 C ANISOU 864 CZ PHE A 144 1726 1889 2056 -6 6 277 C ATOM 865 N GLY A 145 -31.603 6.969 82.585 1.00 10.72 N ANISOU 865 N GLY A 145 1192 1338 1543 5 29 302 N ATOM 866 CA GLY A 145 -31.662 5.551 82.926 1.00 10.74 C ANISOU 866 CA GLY A 145 1199 1330 1552 6 28 310 C ATOM 867 C GLY A 145 -31.541 5.303 84.419 1.00 14.66 C ANISOU 867 C GLY A 145 1707 1824 2037 1 13 324 C ATOM 868 O GLY A 145 -32.060 6.081 85.225 1.00 15.56 O ANISOU 868 O GLY A 145 1833 1949 2131 -5 10 323 O ATOM 869 N PRO A 146 -30.830 4.221 84.837 1.00 9.42 N ANISOU 869 N PRO A 146 1044 1148 1387 5 3 338 N ATOM 870 CA PRO A 146 -30.680 3.963 86.285 1.00 9.10 C ANISOU 870 CA PRO A 146 1017 1106 1333 1 -14 355 C ATOM 871 C PRO A 146 -30.110 5.171 87.024 1.00 12.99 C ANISOU 871 C PRO A 146 1513 1610 1814 -3 -31 355 C ATOM 872 O PRO A 146 -29.114 5.741 86.598 1.00 13.77 O ANISOU 872 O PRO A 146 1596 1709 1928 2 -39 353 O ATOM 873 CB PRO A 146 -29.733 2.751 86.339 1.00 10.73 C ANISOU 873 CB PRO A 146 1218 1296 1564 9 -25 370 C ATOM 874 CG PRO A 146 -29.136 2.656 84.965 1.00 14.43 C ANISOU 874 CG PRO A 146 1667 1758 2059 19 -14 359 C ATOM 875 CD PRO A 146 -30.147 3.199 84.029 1.00 9.83 C ANISOU 875 CD PRO A 146 1084 1184 1465 15 7 340 C HETATM 876 N MSE A 147 -30.803 5.620 88.064 1.00 8.13 N ANISOU 876 N MSE A 147 915 1003 1169 -12 -33 356 N HETATM 877 CA MSE A 147 -30.432 6.829 88.779 1.00 6.69 C ANISOU 877 CA MSE A 147 740 831 972 -17 -47 353 C HETATM 878 C MSE A 147 -31.052 6.823 90.173 1.00 14.19 C ANISOU 878 C MSE A 147 1716 1787 1890 -27 -52 360 C HETATM 879 O MSE A 147 -31.861 5.949 90.478 1.00 14.83 O ANISOU 879 O MSE A 147 1807 1865 1963 -30 -41 366 O HETATM 880 CB MSE A 147 -30.897 8.080 87.989 1.00 7.22 C ANISOU 880 CB MSE A 147 801 906 1036 -17 -33 334 C HETATM 881 CG MSE A 147 -32.425 8.158 87.809 1.00 12.06 C ANISOU 881 CG MSE A 147 1423 1526 1635 -20 -9 324 C HETATM 882 SE MSE A 147 -32.993 9.726 86.816 0.75 16.78 SE ANISOU 882 SE MSE A 147 2012 2132 2232 -17 6 303 SE HETATM 883 CE MSE A 147 -32.361 11.136 88.071 1.00 14.01 C ANISOU 883 CE MSE A 147 1677 1785 1861 -24 -12 300 C ATOM 884 N PRO A 148 -30.744 7.831 91.031 1.00 12.38 N ANISOU 884 N PRO A 148 1498 1565 1642 -34 -66 357 N ATOM 885 CA PRO A 148 -31.395 7.877 92.345 1.00 12.96 C ANISOU 885 CA PRO A 148 1598 1645 1680 -44 -67 361 C ATOM 886 C PRO A 148 -32.888 8.161 92.232 1.00 17.86 C ANISOU 886 C PRO A 148 2228 2273 2286 -47 -37 347 C ATOM 887 O PRO A 148 -33.321 8.871 91.320 1.00 16.58 O ANISOU 887 O PRO A 148 2053 2114 2133 -42 -22 331 O ATOM 888 CB PRO A 148 -30.656 9.026 93.073 1.00 14.51 C ANISOU 888 CB PRO A 148 1804 1847 1862 -50 -88 356 C ATOM 889 CG PRO A 148 -29.449 9.316 92.237 1.00 18.51 C ANISOU 889 CG PRO A 148 2285 2349 2400 -44 -103 355 C ATOM 890 CD PRO A 148 -29.814 8.959 90.849 1.00 13.87 C ANISOU 890 CD PRO A 148 1676 1755 1837 -34 -80 349 C ATOM 891 N PHE A 149 -33.677 7.567 93.121 1.00 15.57 N ANISOU 891 N PHE A 149 1957 1986 1973 -54 -29 355 N ATOM 892 CA PHE A 149 -35.095 7.875 93.252 1.00 15.61 C ANISOU 892 CA PHE A 149 1970 2000 1961 -58 -1 343 C ATOM 893 C PHE A 149 -35.370 8.170 94.732 1.00 20.97 C ANISOU 893 C PHE A 149 2679 2687 2603 -69 -2 346 C ATOM 894 O PHE A 149 -35.674 7.252 95.499 1.00 20.79 O ANISOU 894 O PHE A 149 2671 2662 2564 -77 -1 361 O ATOM 895 CB PHE A 149 -35.962 6.690 92.750 1.00 17.17 C ANISOU 895 CB PHE A 149 2160 2193 2170 -59 18 350 C ATOM 896 CG PHE A 149 -37.427 7.020 92.493 1.00 18.63 C ANISOU 896 CG PHE A 149 2342 2388 2350 -61 48 336 C ATOM 897 CD1 PHE A 149 -37.938 8.282 92.786 1.00 21.28 C ANISOU 897 CD1 PHE A 149 2682 2733 2668 -60 58 320 C ATOM 898 CD2 PHE A 149 -38.284 6.073 91.945 1.00 20.56 C ANISOU 898 CD2 PHE A 149 2576 2629 2606 -64 64 339 C ATOM 899 CE1 PHE A 149 -39.281 8.584 92.542 1.00 22.21 C ANISOU 899 CE1 PHE A 149 2794 2860 2785 -60 85 308 C ATOM 900 CE2 PHE A 149 -39.628 6.375 91.709 1.00 23.19 C ANISOU 900 CE2 PHE A 149 2902 2972 2936 -66 90 327 C ATOM 901 CZ PHE A 149 -40.115 7.631 92.001 1.00 21.15 C ANISOU 901 CZ PHE A 149 2648 2725 2663 -63 100 312 C ATOM 902 N PRO A 150 -35.017 9.401 95.201 1.00 18.61 N ANISOU 902 N PRO A 150 2390 2392 2288 -71 -11 334 N ATOM 903 CA PRO A 150 -35.064 9.671 96.649 1.00 18.98 C ANISOU 903 CA PRO A 150 2469 2446 2297 -82 -17 336 C ATOM 904 C PRO A 150 -36.375 9.259 97.304 1.00 24.72 C ANISOU 904 C PRO A 150 3213 3181 3000 -89 12 337 C ATOM 905 O PRO A 150 -37.455 9.610 96.816 1.00 25.05 O ANISOU 905 O PRO A 150 3244 3226 3046 -85 40 323 O ATOM 906 CB PRO A 150 -34.822 11.175 96.735 1.00 20.64 C ANISOU 906 CB PRO A 150 2684 2659 2499 -82 -20 315 C ATOM 907 CG PRO A 150 -34.028 11.496 95.526 1.00 24.84 C ANISOU 907 CG PRO A 150 3188 3184 3066 -73 -32 311 C ATOM 908 CD PRO A 150 -34.527 10.573 94.445 1.00 20.36 C ANISOU 908 CD PRO A 150 2597 2613 2525 -64 -16 318 C ATOM 909 N ALA A 151 -36.285 8.467 98.387 1.00 21.78 N ANISOU 909 N ALA A 151 2864 2808 2602 -99 4 355 N ATOM 910 CA ALA A 151 -37.457 8.001 99.118 1.00 21.65 C ANISOU 910 CA ALA A 151 2866 2800 2562 -108 31 359 C ATOM 911 C ALA A 151 -38.020 9.112 99.996 1.00 24.85 C ANISOU 911 C ALA A 151 3295 3216 2932 -114 47 340 C ATOM 912 O ALA A 151 -37.264 9.953 100.488 1.00 24.59 O ANISOU 912 O ALA A 151 3276 3184 2883 -116 27 332 O ATOM 913 CB ALA A 151 -37.093 6.797 99.969 1.00 22.68 C ANISOU 913 CB ALA A 151 3016 2926 2676 -118 17 387 C ATOM 914 N TYR A 152 -39.343 9.124 100.198 1.00 21.04 N ANISOU 914 N TYR A 152 2815 2741 2438 -116 84 332 N ATOM 915 CA TYR A 152 -39.971 10.140 101.043 1.00 21.41 C ANISOU 915 CA TYR A 152 2885 2798 2452 -120 105 313 C ATOM 916 C TYR A 152 -40.049 9.700 102.511 1.00 27.82 C ANISOU 916 C TYR A 152 3736 3617 3219 -136 107 326 C ATOM 917 O TYR A 152 -40.106 10.550 103.399 1.00 27.38 O ANISOU 917 O TYR A 152 3708 3568 3129 -141 112 311 O ATOM 918 CB TYR A 152 -41.369 10.534 100.505 1.00 21.49 C ANISOU 918 CB TYR A 152 2876 2815 2476 -113 146 296 C ATOM 919 CG TYR A 152 -42.275 9.353 100.219 1.00 21.69 C ANISOU 919 CG TYR A 152 2886 2842 2514 -117 168 310 C ATOM 920 CD1 TYR A 152 -42.998 8.741 101.239 1.00 23.15 C ANISOU 920 CD1 TYR A 152 3093 3034 2670 -131 190 320 C ATOM 921 CD2 TYR A 152 -42.486 8.910 98.917 1.00 21.80 C ANISOU 921 CD2 TYR A 152 2865 2850 2568 -109 168 312 C ATOM 922 CE1 TYR A 152 -43.849 7.671 100.980 1.00 23.00 C ANISOU 922 CE1 TYR A 152 3059 3015 2664 -137 210 333 C ATOM 923 CE2 TYR A 152 -43.336 7.841 98.645 1.00 22.36 C ANISOU 923 CE2 TYR A 152 2923 2922 2652 -115 187 323 C ATOM 924 CZ TYR A 152 -44.022 7.228 99.679 1.00 29.96 C ANISOU 924 CZ TYR A 152 3905 3891 3588 -130 208 334 C ATOM 925 OH TYR A 152 -44.868 6.178 99.415 1.00 32.60 O ANISOU 925 OH TYR A 152 4226 4225 3936 -138 227 346 O ATOM 926 N GLU A 153 -40.032 8.362 102.770 1.00 25.93 N ANISOU 926 N GLU A 153 3501 3374 2977 -144 103 353 N ATOM 927 CA GLU A 153 -40.140 7.830 104.140 1.00 27.29 C ANISOU 927 CA GLU A 153 3712 3553 3104 -160 105 369 C ATOM 928 C GLU A 153 -39.019 8.356 105.040 1.00 33.30 C ANISOU 928 C GLU A 153 4504 4315 3834 -166 69 370 C ATOM 929 O GLU A 153 -39.288 8.819 106.154 1.00 33.45 O ANISOU 929 O GLU A 153 4558 4343 3807 -177 79 363 O ATOM 930 CB GLU A 153 -40.146 6.285 104.137 1.00 28.80 C ANISOU 930 CB GLU A 153 3902 3736 3305 -167 100 401 C ATOM 931 CG GLU A 153 -41.358 5.671 103.444 1.00 36.85 C ANISOU 931 CG GLU A 153 4896 4755 4349 -167 137 400 C ATOM 932 CD GLU A 153 -41.156 5.333 101.977 1.00 47.82 C ANISOU 932 CD GLU A 153 6245 6133 5790 -154 128 398 C ATOM 933 OE1 GLU A 153 -40.301 5.977 101.326 1.00 47.81 O ANISOU 933 OE1 GLU A 153 6230 6128 5809 -142 104 388 O ATOM 934 OE2 GLU A 153 -41.850 4.415 101.481 1.00 28.46 O ANISOU 934 OE2 GLU A 153 3778 3677 3359 -157 146 407 O ATOM 935 N ILE A 154 -37.764 8.305 104.554 1.00 30.35 N ANISOU 935 N ILE A 154 4117 3933 3483 -160 28 378 N ATOM 936 CA ILE A 154 -36.608 8.773 105.330 1.00 30.47 C ANISOU 936 CA ILE A 154 4155 3949 3473 -167 -11 381 C ATOM 937 C ILE A 154 -35.799 9.823 104.557 1.00 35.65 C ANISOU 937 C ILE A 154 4789 4600 4156 -157 -32 361 C ATOM 938 O ILE A 154 -35.891 9.895 103.331 1.00 35.19 O ANISOU 938 O ILE A 154 4695 4535 4140 -144 -24 354 O ATOM 939 CB ILE A 154 -35.713 7.577 105.797 1.00 33.46 C ANISOU 939 CB ILE A 154 4544 4321 3847 -172 -48 417 C ATOM 940 CG1 ILE A 154 -35.253 6.712 104.589 1.00 33.60 C ANISOU 940 CG1 ILE A 154 4522 4325 3918 -159 -60 431 C ATOM 941 CG2 ILE A 154 -36.436 6.727 106.863 1.00 34.50 C ANISOU 941 CG2 ILE A 154 4710 4460 3940 -186 -30 436 C ATOM 942 CD1 ILE A 154 -34.198 5.612 104.944 1.00 41.77 C ANISOU 942 CD1 ILE A 154 5562 5351 4958 -159 -100 466 C ATOM 943 N VAL A 155 -35.000 10.635 105.279 1.00 33.25 N ANISOU 943 N VAL A 155 4508 4300 3827 -165 -60 353 N ATOM 944 CA VAL A 155 -34.134 11.640 104.656 1.00 33.28 C ANISOU 944 CA VAL A 155 4493 4298 3853 -159 -82 336 C ATOM 945 C VAL A 155 -32.772 11.012 104.316 1.00 35.97 C ANISOU 945 C VAL A 155 4814 4632 4221 -157 -127 359 C ATOM 946 O VAL A 155 -31.911 10.891 105.193 1.00 35.99 O ANISOU 946 O VAL A 155 4837 4637 4200 -167 -163 372 O ATOM 947 CB VAL A 155 -33.969 12.902 105.563 1.00 37.99 C ANISOU 947 CB VAL A 155 5123 4900 4413 -171 -89 312 C ATOM 948 CG1 VAL A 155 -33.238 14.018 104.817 1.00 37.78 C ANISOU 948 CG1 VAL A 155 5076 4866 4414 -165 -105 293 C ATOM 949 CG2 VAL A 155 -35.317 13.388 106.075 1.00 38.05 C ANISOU 949 CG2 VAL A 155 5153 4914 4389 -173 -42 292 C ATOM 950 N GLU A 156 -32.604 10.555 103.065 1.00 31.58 N ANISOU 950 N GLU A 156 4218 4066 3713 -142 -124 365 N ATOM 951 CA GLU A 156 -31.365 9.901 102.632 1.00 31.41 C ANISOU 951 CA GLU A 156 4174 4037 3723 -137 -161 386 C ATOM 952 C GLU A 156 -30.232 10.913 102.484 1.00 35.68 C ANISOU 952 C GLU A 156 4705 4577 4274 -139 -192 374 C ATOM 953 O GLU A 156 -30.395 11.922 101.795 1.00 34.85 O ANISOU 953 O GLU A 156 4586 4470 4185 -135 -178 351 O ATOM 954 CB GLU A 156 -31.584 9.146 101.310 1.00 32.46 C ANISOU 954 CB GLU A 156 4271 4161 3903 -122 -144 392 C ATOM 955 CG GLU A 156 -32.573 7.995 101.421 1.00 43.45 C ANISOU 955 CG GLU A 156 5669 5551 5288 -122 -119 407 C ATOM 956 CD GLU A 156 -33.047 7.445 100.089 1.00 61.75 C ANISOU 956 CD GLU A 156 7955 7861 7647 -109 -95 405 C ATOM 957 OE1 GLU A 156 -33.452 8.254 99.224 1.00 51.64 O ANISOU 957 OE1 GLU A 156 6658 6582 6383 -103 -75 382 O ATOM 958 OE2 GLU A 156 -33.105 6.202 99.947 1.00 58.69 O ANISOU 958 OE2 GLU A 156 7561 7464 7273 -106 -95 425 O ATOM 959 N ALA A 157 -29.081 10.657 103.152 1.00 33.28 N ANISOU 959 N ALA A 157 4407 4274 3963 -146 -236 392 N ATOM 960 CA ALA A 157 -27.906 11.534 103.054 1.00 33.28 C ANISOU 960 CA ALA A 157 4395 4274 3976 -151 -270 384 C ATOM 961 C ALA A 157 -27.365 11.531 101.633 1.00 37.24 C ANISOU 961 C ALA A 157 4851 4766 4534 -136 -268 382 C ATOM 962 O ALA A 157 -27.070 12.591 101.082 1.00 37.83 O ANISOU 962 O ALA A 157 4912 4838 4623 -137 -267 362 O ATOM 963 CB ALA A 157 -26.827 11.077 104.027 1.00 34.33 C ANISOU 963 CB ALA A 157 4540 4411 4094 -160 -319 407 C ATOM 964 N ASN A 158 -27.297 10.342 101.012 1.00 32.59 N ANISOU 964 N ASN A 158 4239 4170 3973 -123 -264 403 N ATOM 965 CA ASN A 158 -26.886 10.202 99.623 1.00 31.62 C ANISOU 965 CA ASN A 158 4074 4038 3901 -108 -256 401 C ATOM 966 C ASN A 158 -27.755 9.146 98.940 1.00 34.04 C ANISOU 966 C ASN A 158 4373 4339 4224 -96 -225 409 C ATOM 967 O ASN A 158 -27.508 7.946 99.096 1.00 34.11 O ANISOU 967 O ASN A 158 4378 4341 4240 -91 -235 433 O ATOM 968 CB ASN A 158 -25.396 9.822 99.532 1.00 33.04 C ANISOU 968 CB ASN A 158 4229 4214 4110 -105 -297 420 C ATOM 969 CG ASN A 158 -24.839 9.875 98.124 1.00 50.19 C ANISOU 969 CG ASN A 158 6359 6378 6333 -91 -288 415 C ATOM 970 OD1 ASN A 158 -25.287 10.664 97.275 1.00 40.07 O ANISOU 970 OD1 ASN A 158 5068 5096 5061 -89 -262 394 O ATOM 971 ND2 ASN A 158 -23.789 9.104 97.874 1.00 40.41 N ANISOU 971 ND2 ASN A 158 5094 5133 5126 -82 -312 435 N ATOM 972 N PRO A 159 -28.886 9.565 98.300 1.00 28.84 N ANISOU 972 N PRO A 159 3713 3681 3564 -93 -186 389 N ATOM 973 CA PRO A 159 -29.797 8.569 97.701 1.00 27.72 C ANISOU 973 CA PRO A 159 3564 3534 3435 -84 -157 395 C ATOM 974 C PRO A 159 -29.085 7.656 96.708 1.00 28.95 C ANISOU 974 C PRO A 159 3688 3679 3634 -71 -164 408 C ATOM 975 O PRO A 159 -28.343 8.128 95.848 1.00 28.84 O ANISOU 975 O PRO A 159 3648 3661 3648 -65 -171 401 O ATOM 976 CB PRO A 159 -30.867 9.430 97.017 1.00 29.44 C ANISOU 976 CB PRO A 159 3778 3756 3653 -82 -122 370 C ATOM 977 CG PRO A 159 -30.788 10.748 97.697 1.00 34.17 C ANISOU 977 CG PRO A 159 4396 4363 4226 -92 -129 353 C ATOM 978 CD PRO A 159 -29.364 10.943 98.076 1.00 30.03 C ANISOU 978 CD PRO A 159 3868 3837 3707 -96 -169 362 C ATOM 979 N PRO A 160 -29.216 6.324 96.871 1.00 23.54 N ANISOU 979 N PRO A 160 3006 2985 2953 -68 -164 429 N ATOM 980 CA PRO A 160 -28.480 5.415 95.988 1.00 22.34 C ANISOU 980 CA PRO A 160 2826 2819 2842 -54 -171 442 C ATOM 981 C PRO A 160 -29.083 5.333 94.598 1.00 23.21 C ANISOU 981 C PRO A 160 2915 2924 2978 -45 -140 426 C ATOM 982 O PRO A 160 -30.285 5.552 94.429 1.00 22.14 O ANISOU 982 O PRO A 160 2789 2795 2829 -50 -112 413 O ATOM 983 CB PRO A 160 -28.562 4.076 96.717 1.00 24.70 C ANISOU 983 CB PRO A 160 3142 3110 3134 -54 -180 468 C ATOM 984 CG PRO A 160 -29.831 4.141 97.479 1.00 29.45 C ANISOU 984 CG PRO A 160 3774 3720 3697 -67 -159 465 C ATOM 985 CD PRO A 160 -30.011 5.585 97.879 1.00 25.15 C ANISOU 985 CD PRO A 160 3240 3191 3125 -76 -157 443 C ATOM 986 N TYR A 161 -28.253 4.998 93.595 1.00 18.11 N ANISOU 986 N TYR A 161 2241 2269 2371 -33 -144 428 N ATOM 987 CA TYR A 161 -28.729 4.761 92.236 1.00 16.39 C ANISOU 987 CA TYR A 161 2005 2046 2178 -24 -117 415 C ATOM 988 C TYR A 161 -29.559 3.488 92.207 1.00 20.05 C ANISOU 988 C TYR A 161 2477 2500 2641 -24 -100 424 C ATOM 989 O TYR A 161 -29.162 2.480 92.801 1.00 20.14 O ANISOU 989 O TYR A 161 2496 2500 2656 -22 -115 445 O ATOM 990 CB TYR A 161 -27.539 4.637 91.260 1.00 16.17 C ANISOU 990 CB TYR A 161 1946 2010 2189 -12 -125 415 C ATOM 991 CG TYR A 161 -26.993 5.963 90.765 1.00 15.32 C ANISOU 991 CG TYR A 161 1823 1910 2087 -13 -128 400 C ATOM 992 CD1 TYR A 161 -26.499 6.911 91.658 1.00 17.14 C ANISOU 992 CD1 TYR A 161 2062 2150 2300 -22 -150 400 C ATOM 993 CD2 TYR A 161 -26.794 6.190 89.406 1.00 15.58 C ANISOU 993 CD2 TYR A 161 1834 1941 2146 -5 -111 387 C ATOM 994 CE1 TYR A 161 -25.907 8.092 91.209 1.00 16.90 C ANISOU 994 CE1 TYR A 161 2018 2125 2279 -25 -154 387 C ATOM 995 CE2 TYR A 161 -26.182 7.355 88.947 1.00 16.26 C ANISOU 995 CE2 TYR A 161 1906 2033 2240 -7 -114 376 C ATOM 996 CZ TYR A 161 -25.750 8.309 89.852 1.00 20.56 C ANISOU 996 CZ TYR A 161 2459 2585 2769 -17 -136 376 C ATOM 997 OH TYR A 161 -25.156 9.463 89.403 1.00 17.16 O ANISOU 997 OH TYR A 161 2015 2158 2347 -20 -138 365 O ATOM 998 N LYS A 162 -30.732 3.541 91.582 1.00 15.79 N ANISOU 998 N LYS A 162 1938 1963 2097 -27 -72 409 N ATOM 999 CA LYS A 162 -31.600 2.374 91.498 1.00 15.76 C ANISOU 999 CA LYS A 162 1943 1950 2095 -30 -55 416 C ATOM 1000 C LYS A 162 -31.744 1.914 90.070 1.00 17.44 C ANISOU 1000 C LYS A 162 2135 2153 2336 -22 -37 405 C ATOM 1001 O LYS A 162 -31.717 2.733 89.154 1.00 16.23 O ANISOU 1001 O LYS A 162 1967 2007 2191 -18 -29 387 O ATOM 1002 CB LYS A 162 -32.983 2.670 92.114 1.00 18.87 C ANISOU 1002 CB LYS A 162 2356 2356 2457 -43 -36 410 C ATOM 1003 CG LYS A 162 -32.943 2.906 93.625 1.00 32.08 C ANISOU 1003 CG LYS A 162 4055 4036 4097 -53 -49 423 C ATOM 1004 CD LYS A 162 -34.337 3.134 94.192 1.00 39.81 C ANISOU 1004 CD LYS A 162 5052 5027 5047 -65 -25 416 C ATOM 1005 N SER A 163 -31.872 0.592 89.866 1.00 13.72 N ANISOU 1005 N SER A 163 1666 1665 1880 -20 -32 415 N ATOM 1006 CA SER A 163 -32.069 0.021 88.535 1.00 12.68 C ANISOU 1006 CA SER A 163 1519 1523 1774 -14 -15 403 C ATOM 1007 C SER A 163 -33.409 0.450 87.975 1.00 14.87 C ANISOU 1007 C SER A 163 1797 1813 2039 -23 8 385 C ATOM 1008 O SER A 163 -34.326 0.751 88.742 1.00 12.79 O ANISOU 1008 O SER A 163 1547 1561 1752 -34 15 386 O ATOM 1009 CB SER A 163 -31.997 -1.502 88.593 1.00 15.01 C ANISOU 1009 CB SER A 163 1821 1796 2086 -12 -15 418 C ATOM 1010 OG SER A 163 -33.003 -2.027 89.443 1.00 16.61 O ANISOU 1010 OG SER A 163 2045 1999 2269 -26 -8 428 O ATOM 1011 N LEU A 164 -33.545 0.459 86.636 1.00 11.47 N ANISOU 1011 N LEU A 164 1352 1381 1627 -18 22 368 N ATOM 1012 CA LEU A 164 -34.806 0.824 85.997 1.00 10.77 C ANISOU 1012 CA LEU A 164 1260 1303 1528 -26 41 352 C ATOM 1013 C LEU A 164 -35.899 -0.175 86.322 1.00 14.36 C ANISOU 1013 C LEU A 164 1725 1752 1978 -39 53 357 C ATOM 1014 O LEU A 164 -37.069 0.195 86.369 1.00 14.23 O ANISOU 1014 O LEU A 164 1711 1749 1948 -49 66 349 O ATOM 1015 CB LEU A 164 -34.633 0.963 84.474 1.00 10.57 C ANISOU 1015 CB LEU A 164 1219 1277 1522 -19 49 335 C ATOM 1016 CG LEU A 164 -33.910 2.237 84.005 1.00 14.29 C ANISOU 1016 CG LEU A 164 1678 1759 1993 -11 44 326 C ATOM 1017 CD1 LEU A 164 -33.746 2.242 82.505 1.00 14.23 C ANISOU 1017 CD1 LEU A 164 1658 1749 2000 -5 54 312 C ATOM 1018 CD2 LEU A 164 -34.656 3.496 84.462 1.00 15.00 C ANISOU 1018 CD2 LEU A 164 1772 1868 2060 -17 46 320 C ATOM 1019 N LYS A 165 -35.516 -1.436 86.630 1.00 10.39 N ANISOU 1019 N LYS A 165 1231 1229 1488 -39 48 372 N ATOM 1020 CA LYS A 165 -36.472 -2.447 87.072 1.00 9.35 C ANISOU 1020 CA LYS A 165 1112 1089 1352 -53 59 380 C ATOM 1021 C LYS A 165 -37.093 -2.030 88.415 1.00 13.42 C ANISOU 1021 C LYS A 165 1643 1618 1839 -64 59 391 C ATOM 1022 O LYS A 165 -38.308 -1.980 88.533 1.00 13.07 O ANISOU 1022 O LYS A 165 1600 1583 1782 -77 76 386 O ATOM 1023 CB LYS A 165 -35.795 -3.817 87.197 1.00 11.20 C ANISOU 1023 CB LYS A 165 1355 1296 1607 -48 52 396 C ATOM 1024 CG LYS A 165 -36.743 -4.920 87.669 1.00 11.13 C ANISOU 1024 CG LYS A 165 1361 1274 1594 -64 62 406 C ATOM 1025 CD LYS A 165 -35.991 -6.156 88.108 1.00 13.20 C ANISOU 1025 CD LYS A 165 1636 1508 1873 -59 52 428 C ATOM 1026 CE LYS A 165 -36.931 -7.269 88.539 1.00 23.10 C ANISOU 1026 CE LYS A 165 2906 2747 3125 -77 64 439 C ATOM 1027 NZ LYS A 165 -37.753 -6.877 89.723 1.00 28.30 N ANISOU 1027 NZ LYS A 165 3577 3422 3752 -92 68 451 N ATOM 1028 N ASP A 166 -36.241 -1.682 89.414 1.00 10.84 N ANISOU 1028 N ASP A 166 1326 1293 1499 -58 41 406 N ATOM 1029 CA ASP A 166 -36.712 -1.234 90.733 1.00 11.70 C ANISOU 1029 CA ASP A 166 1453 1415 1577 -69 41 415 C ATOM 1030 C ASP A 166 -37.447 0.097 90.639 1.00 16.88 C ANISOU 1030 C ASP A 166 2103 2095 2216 -71 53 396 C ATOM 1031 O ASP A 166 -38.455 0.290 91.320 1.00 17.44 O ANISOU 1031 O ASP A 166 2184 2177 2266 -83 68 396 O ATOM 1032 CB ASP A 166 -35.544 -1.132 91.724 1.00 13.54 C ANISOU 1032 CB ASP A 166 1698 1645 1801 -62 15 433 C ATOM 1033 CG ASP A 166 -34.988 -2.478 92.162 1.00 22.51 C ANISOU 1033 CG ASP A 166 2846 2759 2949 -61 3 458 C ATOM 1034 OD1 ASP A 166 -35.583 -3.522 91.783 1.00 22.26 O ANISOU 1034 OD1 ASP A 166 2816 2712 2930 -67 17 461 O ATOM 1035 OD2 ASP A 166 -34.001 -2.490 92.925 1.00 27.24 O ANISOU 1035 OD2 ASP A 166 3453 3354 3543 -55 -21 475 O ATOM 1036 N ILE A 167 -36.961 1.013 89.770 1.00 13.40 N ANISOU 1036 N ILE A 167 1645 1660 1786 -60 49 380 N ATOM 1037 CA ILE A 167 -37.617 2.309 89.544 1.00 12.70 C ANISOU 1037 CA ILE A 167 1550 1590 1685 -60 59 362 C ATOM 1038 C ILE A 167 -39.031 2.120 88.937 1.00 15.42 C ANISOU 1038 C ILE A 167 1885 1941 2032 -68 82 351 C ATOM 1039 O ILE A 167 -39.995 2.703 89.437 1.00 15.57 O ANISOU 1039 O ILE A 167 1907 1974 2034 -74 96 345 O ATOM 1040 CB ILE A 167 -36.714 3.254 88.673 1.00 15.47 C ANISOU 1040 CB ILE A 167 1886 1944 2050 -47 49 350 C ATOM 1041 CG1 ILE A 167 -35.468 3.726 89.475 1.00 15.61 C ANISOU 1041 CG1 ILE A 167 1911 1960 2060 -43 25 359 C ATOM 1042 CG2 ILE A 167 -37.511 4.448 88.149 1.00 15.95 C ANISOU 1042 CG2 ILE A 167 1937 2020 2103 -46 62 331 C ATOM 1043 CD1 ILE A 167 -34.462 4.630 88.653 1.00 20.19 C ANISOU 1043 CD1 ILE A 167 2475 2541 2656 -32 15 349 C ATOM 1044 N TYR A 168 -39.155 1.257 87.900 1.00 10.53 N ANISOU 1044 N TYR A 168 1255 1312 1435 -68 87 347 N ATOM 1045 CA TYR A 168 -40.456 0.998 87.262 1.00 9.86 C ANISOU 1045 CA TYR A 168 1160 1232 1355 -77 105 337 C ATOM 1046 C TYR A 168 -41.391 0.182 88.151 1.00 14.62 C ANISOU 1046 C TYR A 168 1773 1833 1947 -94 118 348 C ATOM 1047 O TYR A 168 -42.593 0.448 88.173 1.00 13.87 O ANISOU 1047 O TYR A 168 1671 1752 1847 -102 134 341 O ATOM 1048 CB TYR A 168 -40.283 0.342 85.884 1.00 9.94 C ANISOU 1048 CB TYR A 168 1157 1231 1388 -75 104 328 C ATOM 1049 CG TYR A 168 -40.260 1.344 84.750 1.00 10.79 C ANISOU 1049 CG TYR A 168 1249 1350 1501 -65 104 310 C ATOM 1050 CD1 TYR A 168 -39.145 2.148 84.523 1.00 12.27 C ANISOU 1050 CD1 TYR A 168 1434 1538 1690 -52 92 308 C ATOM 1051 CD2 TYR A 168 -41.363 1.510 83.918 1.00 11.50 C ANISOU 1051 CD2 TYR A 168 1327 1451 1594 -71 114 297 C ATOM 1052 CE1 TYR A 168 -39.132 3.102 83.502 1.00 10.91 C ANISOU 1052 CE1 TYR A 168 1249 1375 1520 -44 92 294 C ATOM 1053 CE2 TYR A 168 -41.356 2.448 82.883 1.00 12.21 C ANISOU 1053 CE2 TYR A 168 1404 1551 1686 -62 112 284 C ATOM 1054 CZ TYR A 168 -40.239 3.246 82.683 1.00 16.26 C ANISOU 1054 CZ TYR A 168 1917 2063 2199 -49 102 283 C ATOM 1055 OH TYR A 168 -40.236 4.186 81.684 1.00 14.89 O ANISOU 1055 OH TYR A 168 1732 1898 2026 -41 101 271 O ATOM 1056 N ASP A 169 -40.835 -0.776 88.944 1.00 12.29 N ANISOU 1056 N ASP A 169 1496 1522 1651 -98 110 367 N ATOM 1057 CA ASP A 169 -41.645 -1.547 89.901 1.00 13.10 C ANISOU 1057 CA ASP A 169 1612 1622 1741 -114 123 382 C ATOM 1058 C ASP A 169 -42.213 -0.630 90.973 1.00 19.48 C ANISOU 1058 C ASP A 169 2430 2451 2522 -119 133 382 C ATOM 1059 O ASP A 169 -43.315 -0.869 91.469 1.00 20.54 O ANISOU 1059 O ASP A 169 2566 2592 2645 -133 153 384 O ATOM 1060 CB ASP A 169 -40.819 -2.680 90.540 1.00 14.86 C ANISOU 1060 CB ASP A 169 1855 1823 1968 -115 110 405 C ATOM 1061 CG ASP A 169 -40.495 -3.825 89.586 1.00 25.53 C ANISOU 1061 CG ASP A 169 3201 3151 3350 -114 107 405 C ATOM 1062 OD1 ASP A 169 -40.964 -3.780 88.412 1.00 27.20 O ANISOU 1062 OD1 ASP A 169 3394 3364 3575 -114 115 386 O ATOM 1063 OD2 ASP A 169 -39.777 -4.768 90.008 1.00 23.88 O ANISOU 1063 OD2 ASP A 169 3005 2920 3147 -112 96 423 O ATOM 1064 N GLU A 170 -41.475 0.450 91.311 1.00 15.90 N ANISOU 1064 N GLU A 170 1981 2006 2055 -107 120 378 N ATOM 1065 CA GLU A 170 -41.941 1.440 92.273 1.00 15.60 C ANISOU 1065 CA GLU A 170 1953 1986 1990 -109 130 374 C ATOM 1066 C GLU A 170 -43.043 2.303 91.663 1.00 18.61 C ANISOU 1066 C GLU A 170 2313 2383 2373 -108 149 354 C ATOM 1067 O GLU A 170 -44.000 2.653 92.357 1.00 18.25 O ANISOU 1067 O GLU A 170 2272 2350 2311 -115 169 351 O ATOM 1068 CB GLU A 170 -40.778 2.313 92.757 1.00 16.76 C ANISOU 1068 CB GLU A 170 2110 2135 2123 -99 109 375 C ATOM 1069 CG GLU A 170 -41.169 3.282 93.860 1.00 23.29 C ANISOU 1069 CG GLU A 170 2953 2977 2918 -102 118 371 C ATOM 1070 CD GLU A 170 -40.026 4.106 94.415 1.00 23.03 C ANISOU 1070 CD GLU A 170 2934 2945 2871 -95 94 371 C ATOM 1071 OE1 GLU A 170 -38.854 3.726 94.194 1.00 20.51 O ANISOU 1071 OE1 GLU A 170 2613 2615 2565 -89 70 381 O ATOM 1072 OE2 GLU A 170 -40.304 5.084 95.142 1.00 13.36 O ANISOU 1072 OE2 GLU A 170 1722 1733 1622 -97 101 361 O ATOM 1073 N TYR A 171 -42.928 2.630 90.340 1.00 13.75 N ANISOU 1073 N TYR A 171 1676 1767 1780 -98 144 340 N ATOM 1074 CA TYR A 171 -43.940 3.442 89.650 1.00 12.41 C ANISOU 1074 CA TYR A 171 1487 1613 1616 -95 158 322 C ATOM 1075 C TYR A 171 -45.341 2.853 89.837 1.00 16.33 C ANISOU 1075 C TYR A 171 1975 2116 2114 -110 181 323 C ATOM 1076 O TYR A 171 -46.204 3.504 90.421 1.00 15.71 O ANISOU 1076 O TYR A 171 1895 2053 2023 -112 199 318 O ATOM 1077 CB TYR A 171 -43.613 3.579 88.144 1.00 12.03 C ANISOU 1077 CB TYR A 171 1419 1561 1591 -86 148 311 C ATOM 1078 CG TYR A 171 -42.390 4.428 87.838 1.00 12.42 C ANISOU 1078 CG TYR A 171 1470 1607 1641 -71 130 307 C ATOM 1079 CD1 TYR A 171 -41.956 5.407 88.730 1.00 14.27 C ANISOU 1079 CD1 TYR A 171 1718 1847 1857 -66 126 307 C ATOM 1080 CD2 TYR A 171 -41.768 4.362 86.597 1.00 13.26 C ANISOU 1080 CD2 TYR A 171 1565 1707 1766 -63 119 301 C ATOM 1081 CE1 TYR A 171 -40.874 6.232 88.429 1.00 14.79 C ANISOU 1081 CE1 TYR A 171 1783 1910 1926 -55 110 303 C ATOM 1082 CE2 TYR A 171 -40.682 5.178 86.286 1.00 14.76 C ANISOU 1082 CE2 TYR A 171 1755 1895 1958 -51 106 298 C ATOM 1083 CZ TYR A 171 -40.252 6.128 87.197 1.00 22.73 C ANISOU 1083 CZ TYR A 171 2776 2909 2952 -47 100 299 C ATOM 1084 OH TYR A 171 -39.181 6.931 86.896 1.00 22.74 O ANISOU 1084 OH TYR A 171 2776 2908 2957 -38 86 296 O ATOM 1085 N PHE A 172 -45.544 1.579 89.393 1.00 12.22 N ANISOU 1085 N PHE A 172 1450 1583 1608 -121 182 330 N ATOM 1086 CA PHE A 172 -46.850 0.901 89.470 1.00 12.33 C ANISOU 1086 CA PHE A 172 1455 1602 1627 -139 202 332 C ATOM 1087 C PHE A 172 -47.335 0.780 90.920 1.00 17.25 C ANISOU 1087 C PHE A 172 2096 2232 2228 -150 220 344 C ATOM 1088 O PHE A 172 -48.508 1.020 91.200 1.00 17.18 O ANISOU 1088 O PHE A 172 2075 2237 2216 -158 242 340 O ATOM 1089 CB PHE A 172 -46.774 -0.498 88.817 1.00 14.18 C ANISOU 1089 CB PHE A 172 1689 1819 1882 -150 197 338 C ATOM 1090 CG PHE A 172 -46.216 -0.507 87.411 1.00 15.08 C ANISOU 1090 CG PHE A 172 1790 1925 2015 -140 180 326 C ATOM 1091 CD1 PHE A 172 -46.962 -0.020 86.348 1.00 18.26 C ANISOU 1091 CD1 PHE A 172 2168 2340 2429 -139 183 309 C ATOM 1092 CD2 PHE A 172 -44.997 -1.114 87.134 1.00 16.62 C ANISOU 1092 CD2 PHE A 172 1997 2100 2218 -133 164 332 C ATOM 1093 CE1 PHE A 172 -46.459 -0.055 85.044 1.00 18.79 C ANISOU 1093 CE1 PHE A 172 2228 2402 2511 -131 169 298 C ATOM 1094 CE2 PHE A 172 -44.494 -1.148 85.829 1.00 19.16 C ANISOU 1094 CE2 PHE A 172 2308 2415 2557 -125 153 320 C ATOM 1095 CZ PHE A 172 -45.229 -0.620 84.794 1.00 17.13 C ANISOU 1095 CZ PHE A 172 2031 2172 2306 -124 156 303 C ATOM 1096 N ARG A 173 -46.425 0.405 91.836 1.00 14.68 N ANISOU 1096 N ARG A 173 1797 1894 1886 -151 210 360 N ATOM 1097 CA ARG A 173 -46.724 0.256 93.264 1.00 14.82 C ANISOU 1097 CA ARG A 173 1837 1917 1877 -162 224 374 C ATOM 1098 C ARG A 173 -47.212 1.587 93.876 1.00 17.44 C ANISOU 1098 C ARG A 173 2169 2269 2187 -156 240 362 C ATOM 1099 O ARG A 173 -48.212 1.604 94.599 1.00 16.65 O ANISOU 1099 O ARG A 173 2072 2181 2075 -167 266 363 O ATOM 1100 CB ARG A 173 -45.475 -0.276 94.008 1.00 15.05 C ANISOU 1100 CB ARG A 173 1896 1930 1893 -161 203 394 C ATOM 1101 CG ARG A 173 -45.539 -0.172 95.525 1.00 24.96 C ANISOU 1101 CG ARG A 173 3180 3191 3112 -170 212 407 C ATOM 1102 CD ARG A 173 -44.443 -1.008 96.202 1.00 36.49 C ANISOU 1102 CD ARG A 173 4668 4634 4563 -172 190 432 C ATOM 1103 NE ARG A 173 -43.127 -0.831 95.566 1.00 43.56 N ANISOU 1103 NE ARG A 173 5558 5518 5474 -154 158 430 N ATOM 1104 CZ ARG A 173 -42.585 -1.713 94.724 1.00 55.22 C ANISOU 1104 CZ ARG A 173 7026 6976 6981 -150 145 435 C ATOM 1105 NH1 ARG A 173 -43.229 -2.835 94.422 1.00 44.79 N ANISOU 1105 NH1 ARG A 173 5701 5642 5674 -163 158 443 N ATOM 1106 NH2 ARG A 173 -41.395 -1.483 94.189 1.00 39.01 N ANISOU 1106 NH2 ARG A 173 4967 4915 4941 -134 120 433 N ATOM 1107 N GLU A 174 -46.538 2.699 93.540 1.00 13.27 N ANISOU 1107 N GLU A 174 1639 1746 1659 -138 225 349 N ATOM 1108 CA GLU A 174 -46.920 4.026 94.035 1.00 13.05 C ANISOU 1108 CA GLU A 174 1612 1733 1613 -129 238 334 C ATOM 1109 C GLU A 174 -48.222 4.500 93.408 1.00 15.99 C ANISOU 1109 C GLU A 174 1954 2120 2001 -127 260 319 C ATOM 1110 O GLU A 174 -49.060 5.073 94.100 1.00 16.42 O ANISOU 1110 O GLU A 174 2010 2188 2043 -128 285 313 O ATOM 1111 CB GLU A 174 -45.797 5.048 93.778 1.00 14.23 C ANISOU 1111 CB GLU A 174 1767 1880 1760 -112 214 325 C ATOM 1112 CG GLU A 174 -44.597 4.874 94.692 1.00 23.97 C ANISOU 1112 CG GLU A 174 3030 3105 2973 -114 194 339 C ATOM 1113 CD GLU A 174 -44.863 5.249 96.135 1.00 36.54 C ANISOU 1113 CD GLU A 174 4649 4706 4528 -122 208 341 C ATOM 1114 OE1 GLU A 174 -45.183 6.433 96.391 1.00 30.46 O ANISOU 1114 OE1 GLU A 174 3880 3946 3746 -114 219 324 O ATOM 1115 OE2 GLU A 174 -44.771 4.357 97.008 1.00 18.91 O ANISOU 1115 OE2 GLU A 174 2438 2469 2278 -135 208 360 O ATOM 1116 N LEU A 175 -48.401 4.260 92.088 1.00 11.02 N ANISOU 1116 N LEU A 175 1299 1488 1401 -124 251 313 N ATOM 1117 CA LEU A 175 -49.612 4.677 91.382 1.00 10.44 C ANISOU 1117 CA LEU A 175 1194 1427 1345 -121 267 300 C ATOM 1118 C LEU A 175 -50.848 3.917 91.886 1.00 16.39 C ANISOU 1118 C LEU A 175 1939 2188 2099 -140 294 306 C ATOM 1119 O LEU A 175 -51.901 4.524 92.084 1.00 15.78 O ANISOU 1119 O LEU A 175 1844 2126 2023 -138 317 298 O ATOM 1120 CB LEU A 175 -49.448 4.500 89.849 1.00 9.50 C ANISOU 1120 CB LEU A 175 1053 1304 1253 -116 248 294 C ATOM 1121 CG LEU A 175 -48.446 5.455 89.165 1.00 13.07 C ANISOU 1121 CG LEU A 175 1507 1752 1707 -96 227 285 C ATOM 1122 CD1 LEU A 175 -48.256 5.089 87.689 1.00 12.99 C ANISOU 1122 CD1 LEU A 175 1480 1736 1720 -94 210 280 C ATOM 1123 CD2 LEU A 175 -48.888 6.902 89.296 1.00 12.42 C ANISOU 1123 CD2 LEU A 175 1417 1682 1620 -81 236 272 C ATOM 1124 N ASP A 176 -50.705 2.597 92.141 1.00 14.67 N ANISOU 1124 N ASP A 176 1733 1959 1882 -158 293 322 N ATOM 1125 CA ASP A 176 -51.811 1.776 92.649 1.00 15.46 C ANISOU 1125 CA ASP A 176 1827 2064 1984 -180 319 331 C ATOM 1126 C ASP A 176 -52.246 2.225 94.061 1.00 20.74 C ANISOU 1126 C ASP A 176 2512 2744 2624 -183 346 334 C ATOM 1127 O ASP A 176 -53.442 2.390 94.315 1.00 20.64 O ANISOU 1127 O ASP A 176 2481 2746 2615 -190 375 330 O ATOM 1128 CB ASP A 176 -51.423 0.290 92.656 1.00 17.56 C ANISOU 1128 CB ASP A 176 2107 2310 2255 -198 310 348 C ATOM 1129 N ALA A 177 -51.268 2.451 94.964 1.00 18.14 N ANISOU 1129 N ALA A 177 2217 2408 2266 -179 337 342 N ATOM 1130 CA ALA A 177 -51.550 2.875 96.342 1.00 18.34 C ANISOU 1130 CA ALA A 177 2265 2444 2259 -183 361 344 C ATOM 1131 C ALA A 177 -52.121 4.297 96.389 1.00 21.57 C ANISOU 1131 C ALA A 177 2661 2870 2665 -167 378 323 C ATOM 1132 O ALA A 177 -52.944 4.600 97.253 1.00 21.44 O ANISOU 1132 O ALA A 177 2648 2867 2633 -172 410 320 O ATOM 1133 CB ALA A 177 -50.284 2.790 97.183 1.00 19.06 C ANISOU 1133 CB ALA A 177 2396 2524 2320 -182 340 357 C ATOM 1134 N ALA A 178 -51.674 5.173 95.466 1.00 17.79 N ANISOU 1134 N ALA A 178 2168 2391 2202 -146 357 308 N ATOM 1135 CA ALA A 178 -52.140 6.558 95.418 1.00 17.27 C ANISOU 1135 CA ALA A 178 2090 2336 2136 -128 370 288 C ATOM 1136 C ALA A 178 -53.596 6.651 94.912 1.00 20.70 C ANISOU 1136 C ALA A 178 2485 2785 2596 -128 396 280 C ATOM 1137 O ALA A 178 -54.359 7.481 95.401 1.00 20.23 O ANISOU 1137 O ALA A 178 2418 2737 2531 -120 423 268 O ATOM 1138 CB ALA A 178 -51.226 7.384 94.545 1.00 17.62 C ANISOU 1138 CB ALA A 178 2131 2373 2191 -109 341 278 C ATOM 1139 N ILE A 179 -53.990 5.758 93.962 1.00 17.15 N ANISOU 1139 N ILE A 179 2010 2334 2174 -138 387 286 N ATOM 1140 CA ILE A 179 -55.387 5.684 93.488 1.00 17.31 C ANISOU 1140 CA ILE A 179 1990 2368 2219 -143 408 280 C ATOM 1141 C ILE A 179 -56.305 5.219 94.628 1.00 22.68 C ANISOU 1141 C ILE A 179 2672 3057 2886 -160 446 287 C ATOM 1142 O ILE A 179 -57.408 5.742 94.786 1.00 22.82 O ANISOU 1142 O ILE A 179 2665 3092 2915 -156 475 278 O ATOM 1143 CB ILE A 179 -55.510 4.761 92.230 1.00 20.24 C ANISOU 1143 CB ILE A 179 2336 2733 2619 -153 387 285 C ATOM 1144 CG1 ILE A 179 -54.728 5.350 91.028 1.00 20.04 C ANISOU 1144 CG1 ILE A 179 2307 2702 2607 -134 354 276 C ATOM 1145 CG2 ILE A 179 -57.003 4.516 91.860 1.00 21.30 C ANISOU 1145 CG2 ILE A 179 2430 2883 2780 -163 408 282 C ATOM 1146 CD1 ILE A 179 -54.593 4.366 89.799 1.00 22.98 C ANISOU 1146 CD1 ILE A 179 2665 3065 3001 -144 330 279 C ATOM 1147 N ASN A 180 -55.813 4.290 95.464 1.00 20.10 N ANISOU 1147 N ASN A 180 2377 2721 2537 -179 448 304 N ATOM 1148 CA ASN A 180 -56.574 3.781 96.608 1.00 20.29 C ANISOU 1148 CA ASN A 180 2411 2754 2545 -199 485 314 C ATOM 1149 C ASN A 180 -56.448 4.723 97.828 1.00 24.09 C ANISOU 1149 C ASN A 180 2920 3242 2990 -189 507 307 C ATOM 1150 O ASN A 180 -57.225 4.612 98.781 1.00 23.76 O ANISOU 1150 O ASN A 180 2883 3212 2933 -201 544 310 O ATOM 1151 CB ASN A 180 -56.107 2.363 96.973 1.00 20.91 C ANISOU 1151 CB ASN A 180 2514 2816 2613 -223 477 337 C ATOM 1152 CG ASN A 180 -56.261 1.363 95.841 1.00 41.46 C ANISOU 1152 CG ASN A 180 5094 5410 5251 -235 458 343 C ATOM 1153 OD1 ASN A 180 -57.069 1.543 94.913 1.00 30.06 O ANISOU 1153 OD1 ASN A 180 3610 3976 3837 -233 460 332 O ATOM 1154 ND2 ASN A 180 -55.501 0.282 95.900 1.00 36.62 N ANISOU 1154 ND2 ASN A 180 4504 4776 4632 -248 440 360 N ATOM 1155 N GLY A 181 -55.481 5.644 97.769 1.00 19.83 N ANISOU 1155 N GLY A 181 2399 2697 2438 -169 484 297 N ATOM 1156 CA GLY A 181 -55.215 6.587 98.850 1.00 19.48 C ANISOU 1156 CA GLY A 181 2385 2657 2358 -160 499 287 C ATOM 1157 C GLY A 181 -56.268 7.672 98.997 1.00 22.67 C ANISOU 1157 C GLY A 181 2768 3077 2770 -145 533 267 C ATOM 1158 O GLY A 181 -56.579 8.090 100.118 1.00 23.16 O ANISOU 1158 O GLY A 181 2851 3146 2803 -146 564 261 O ATOM 1159 N PHE A 182 -56.820 8.160 97.855 1.00 18.11 N ANISOU 1159 N PHE A 182 2148 2503 2230 -129 527 256 N ATOM 1160 CA PHE A 182 -57.838 9.224 97.869 1.00 17.26 C ANISOU 1160 CA PHE A 182 2013 2408 2135 -111 557 237 C ATOM 1161 C PHE A 182 -59.032 8.860 98.761 1.00 22.21 C ANISOU 1161 C PHE A 182 2630 3050 2757 -125 606 239 C ATOM 1162 O PHE A 182 -59.479 7.705 98.762 1.00 21.33 O ANISOU 1162 O PHE A 182 2508 2942 2653 -149 614 255 O ATOM 1163 CB PHE A 182 -58.322 9.544 96.441 1.00 18.14 C ANISOU 1163 CB PHE A 182 2078 2522 2291 -96 541 230 C ATOM 1164 CG PHE A 182 -57.300 10.228 95.566 1.00 18.30 C ANISOU 1164 CG PHE A 182 2105 2530 2318 -77 501 224 C ATOM 1165 CD1 PHE A 182 -57.012 11.582 95.731 1.00 20.40 C ANISOU 1165 CD1 PHE A 182 2383 2793 2577 -54 502 207 C ATOM 1166 CD2 PHE A 182 -56.725 9.562 94.489 1.00 19.45 C ANISOU 1166 CD2 PHE A 182 2242 2667 2480 -83 464 234 C ATOM 1167 CE1 PHE A 182 -56.105 12.229 94.890 1.00 20.65 C ANISOU 1167 CE1 PHE A 182 2419 2812 2616 -38 467 203 C ATOM 1168 CE2 PHE A 182 -55.811 10.208 93.652 1.00 21.31 C ANISOU 1168 CE2 PHE A 182 2483 2892 2722 -66 431 228 C ATOM 1169 CZ PHE A 182 -55.503 11.537 93.860 1.00 19.34 C ANISOU 1169 CZ PHE A 182 2245 2639 2464 -45 432 214 C ATOM 1170 N ASN A 183 -59.550 9.845 99.517 1.00 19.51 N ANISOU 1170 N ASN A 183 2293 2717 2403 -111 641 223 N ATOM 1171 CA ASN A 183 -60.715 9.646 100.384 1.00 20.14 C ANISOU 1171 CA ASN A 183 2363 2814 2478 -122 693 222 C ATOM 1172 C ASN A 183 -61.566 10.925 100.433 1.00 25.41 C ANISOU 1172 C ASN A 183 3004 3489 3160 -95 724 199 C ATOM 1173 O ASN A 183 -61.035 12.009 100.694 1.00 24.00 O ANISOU 1173 O ASN A 183 2849 3303 2965 -75 720 182 O ATOM 1174 CB ASN A 183 -60.271 9.233 101.804 1.00 20.09 C ANISOU 1174 CB ASN A 183 2408 2806 2420 -141 712 230 C ATOM 1175 CG ASN A 183 -61.417 8.819 102.719 1.00 44.13 C ANISOU 1175 CG ASN A 183 5445 5866 5455 -158 767 234 C ATOM 1176 OD1 ASN A 183 -62.592 8.778 102.321 1.00 43.64 O ANISOU 1176 OD1 ASN A 183 5334 5817 5428 -156 793 231 O ATOM 1177 ND2 ASN A 183 -61.092 8.477 103.953 1.00 33.21 N ANISOU 1177 ND2 ASN A 183 4109 4484 4025 -176 785 242 N ATOM 1178 N ASP A 184 -62.893 10.798 100.173 1.00 24.10 N ANISOU 1178 N ASP A 184 2790 3340 3028 -95 754 197 N ATOM 1179 CA ASP A 184 -63.814 11.948 100.154 1.00 25.18 C ANISOU 1179 CA ASP A 184 2895 3486 3188 -68 785 177 C ATOM 1180 C ASP A 184 -63.942 12.621 101.534 1.00 31.61 C ANISOU 1180 C ASP A 184 3744 4303 3964 -62 831 162 C ATOM 1181 O ASP A 184 -64.316 13.794 101.614 1.00 31.24 O ANISOU 1181 O ASP A 184 3687 4256 3926 -34 851 140 O ATOM 1182 CB ASP A 184 -65.198 11.526 99.630 1.00 27.99 C ANISOU 1182 CB ASP A 184 3189 3859 3588 -72 807 181 C ATOM 1183 CG ASP A 184 -65.187 11.052 98.182 1.00 40.44 C ANISOU 1183 CG ASP A 184 4728 5434 5203 -74 762 192 C ATOM 1184 OD1 ASP A 184 -64.336 10.197 97.843 1.00 41.95 O ANISOU 1184 OD1 ASP A 184 4941 5615 5384 -93 727 206 O ATOM 1185 OD2 ASP A 184 -66.088 11.458 97.421 1.00 45.42 O ANISOU 1185 OD2 ASP A 184 5307 6075 5877 -58 764 186 O ATOM 1186 N SER A 185 -63.622 11.883 102.615 1.00 29.67 N ANISOU 1186 N SER A 185 3540 4059 3675 -88 847 172 N ATOM 1187 CA SER A 185 -63.693 12.421 103.975 1.00 30.06 C ANISOU 1187 CA SER A 185 3628 4111 3681 -87 890 159 C ATOM 1188 C SER A 185 -62.491 13.331 104.278 1.00 33.72 C ANISOU 1188 C SER A 185 4143 4558 4111 -73 864 144 C ATOM 1189 O SER A 185 -62.596 14.237 105.109 1.00 33.57 O ANISOU 1189 O SER A 185 4148 4539 4067 -60 895 123 O ATOM 1190 CB SER A 185 -63.763 11.289 104.991 1.00 34.46 C ANISOU 1190 CB SER A 185 4215 4676 4203 -122 915 178 C ATOM 1191 OG SER A 185 -64.874 10.446 104.732 1.00 45.28 O ANISOU 1191 OG SER A 185 5538 6061 5605 -138 940 191 O ATOM 1192 N ALA A 186 -61.348 13.089 103.599 1.00 29.57 N ANISOU 1192 N ALA A 186 3632 4019 3586 -75 808 155 N ATOM 1193 CA ALA A 186 -60.131 13.880 103.797 1.00 28.95 C ANISOU 1193 CA ALA A 186 3597 3923 3478 -64 777 143 C ATOM 1194 C ALA A 186 -60.264 15.276 103.173 1.00 32.10 C ANISOU 1194 C ALA A 186 3977 4315 3906 -30 774 119 C ATOM 1195 O ALA A 186 -61.181 15.516 102.384 1.00 30.62 O ANISOU 1195 O ALA A 186 3739 4134 3763 -14 785 116 O ATOM 1196 CB ALA A 186 -58.935 13.154 103.198 1.00 29.33 C ANISOU 1196 CB ALA A 186 3660 3959 3524 -77 721 163 C ATOM 1197 N GLN A 187 -59.332 16.195 103.516 1.00 29.33 N ANISOU 1197 N GLN A 187 3667 3950 3528 -19 758 104 N ATOM 1198 CA GLN A 187 -59.314 17.555 102.959 1.00 29.49 C ANISOU 1198 CA GLN A 187 3676 3958 3572 12 752 82 C ATOM 1199 C GLN A 187 -59.052 17.512 101.437 1.00 32.41 C ANISOU 1199 C GLN A 187 4008 4320 3986 23 707 92 C ATOM 1200 O GLN A 187 -58.398 16.585 100.950 1.00 31.99 O ANISOU 1200 O GLN A 187 3955 4266 3932 6 672 113 O ATOM 1201 CB GLN A 187 -58.227 18.413 103.660 1.00 31.07 C ANISOU 1201 CB GLN A 187 3932 4142 3732 15 737 65 C ATOM 1202 CG GLN A 187 -58.402 18.525 105.187 1.00 48.10 C ANISOU 1202 CG GLN A 187 6133 6304 5837 4 779 52 C ATOM 1203 CD GLN A 187 -59.626 19.333 105.578 1.00 70.55 C ANISOU 1203 CD GLN A 187 8959 9153 8693 25 835 29 C ATOM 1204 OE1 GLN A 187 -60.065 20.241 104.856 1.00 67.32 O ANISOU 1204 OE1 GLN A 187 8519 8737 8323 53 839 14 O ATOM 1205 NE2 GLN A 187 -60.135 19.088 106.775 1.00 63.06 N ANISOU 1205 NE2 GLN A 187 8035 8217 7708 12 882 23 N ATOM 1206 N PRO A 188 -59.528 18.527 100.661 1.00 27.92 N ANISOU 1206 N PRO A 188 3408 3746 3454 53 708 79 N ATOM 1207 CA PRO A 188 -59.241 18.528 99.211 1.00 26.68 C ANISOU 1207 CA PRO A 188 3220 3583 3335 62 665 89 C ATOM 1208 C PRO A 188 -57.736 18.611 98.929 1.00 28.64 C ANISOU 1208 C PRO A 188 3502 3814 3564 56 618 94 C ATOM 1209 O PRO A 188 -56.965 18.989 99.817 1.00 28.41 O ANISOU 1209 O PRO A 188 3519 3776 3498 51 617 84 O ATOM 1210 CB PRO A 188 -59.986 19.777 98.699 1.00 28.64 C ANISOU 1210 CB PRO A 188 3438 3825 3618 97 680 72 C ATOM 1211 CG PRO A 188 -60.965 20.122 99.784 1.00 33.99 C ANISOU 1211 CG PRO A 188 4116 4512 4286 103 737 56 C ATOM 1212 CD PRO A 188 -60.325 19.705 101.059 1.00 29.93 C ANISOU 1212 CD PRO A 188 3656 3998 3718 79 748 54 C ATOM 1213 N ILE A 189 -57.309 18.229 97.696 1.00 23.96 N ANISOU 1213 N ILE A 189 2888 3218 2998 55 578 109 N ATOM 1214 CA ILE A 189 -55.879 18.253 97.315 1.00 22.62 C ANISOU 1214 CA ILE A 189 2746 3034 2816 50 533 114 C ATOM 1215 C ILE A 189 -55.231 19.586 97.709 1.00 25.48 C ANISOU 1215 C ILE A 189 3140 3378 3162 65 530 95 C ATOM 1216 O ILE A 189 -54.242 19.595 98.440 1.00 24.04 O ANISOU 1216 O ILE A 189 3000 3188 2946 52 518 92 O ATOM 1217 CB ILE A 189 -55.690 17.936 95.799 1.00 25.06 C ANISOU 1217 CB ILE A 189 3022 3341 3160 54 497 128 C ATOM 1218 CG1 ILE A 189 -56.316 16.560 95.436 1.00 25.53 C ANISOU 1218 CG1 ILE A 189 3053 3416 3233 35 499 146 C ATOM 1219 CG2 ILE A 189 -54.203 17.995 95.410 1.00 24.13 C ANISOU 1219 CG2 ILE A 189 2931 3208 3031 48 454 133 C ATOM 1220 CD1 ILE A 189 -56.274 16.215 93.943 1.00 28.52 C ANISOU 1220 CD1 ILE A 189 3399 3794 3644 39 466 157 C ATOM 1221 N PHE A 190 -55.841 20.712 97.289 1.00 22.43 N ANISOU 1221 N PHE A 190 2735 2986 2803 92 543 80 N ATOM 1222 CA PHE A 190 -55.393 22.045 97.699 1.00 22.33 C ANISOU 1222 CA PHE A 190 2752 2954 2778 107 546 58 C ATOM 1223 C PHE A 190 -56.537 22.808 98.380 1.00 25.98 C ANISOU 1223 C PHE A 190 3207 3419 3245 126 595 38 C ATOM 1224 O PHE A 190 -57.708 22.471 98.176 1.00 25.03 O ANISOU 1224 O PHE A 190 3048 3313 3148 133 620 42 O ATOM 1225 CB PHE A 190 -54.857 22.841 96.490 1.00 23.98 C ANISOU 1225 CB PHE A 190 2948 3146 3015 125 512 59 C ATOM 1226 CG PHE A 190 -53.669 22.204 95.805 1.00 25.17 C ANISOU 1226 CG PHE A 190 3107 3294 3163 108 467 77 C ATOM 1227 CD1 PHE A 190 -52.393 22.313 96.344 1.00 27.98 C ANISOU 1227 CD1 PHE A 190 3504 3638 3488 94 446 75 C ATOM 1228 CD2 PHE A 190 -53.820 21.530 94.600 1.00 27.23 C ANISOU 1228 CD2 PHE A 190 3332 3562 3451 107 446 95 C ATOM 1229 CE1 PHE A 190 -51.295 21.727 95.706 1.00 28.71 C ANISOU 1229 CE1 PHE A 190 3599 3728 3581 80 406 91 C ATOM 1230 CE2 PHE A 190 -52.718 20.955 93.957 1.00 29.64 C ANISOU 1230 CE2 PHE A 190 3645 3864 3754 93 407 110 C ATOM 1231 CZ PHE A 190 -51.466 21.054 94.517 1.00 27.66 C ANISOU 1231 CZ PHE A 190 3432 3602 3476 81 389 108 C ATOM 1232 N SER A 191 -56.199 23.835 99.201 1.00 22.96 N ANISOU 1232 N SER A 191 2864 3021 2840 134 609 15 N ATOM 1233 CA SER A 191 -57.210 24.660 99.888 1.00 23.29 C ANISOU 1233 CA SER A 191 2904 3061 2885 154 657 -8 C ATOM 1234 C SER A 191 -58.034 25.464 98.875 1.00 27.85 C ANISOU 1234 C SER A 191 3437 3632 3513 187 662 -11 C ATOM 1235 O SER A 191 -59.223 25.709 99.097 1.00 27.55 O ANISOU 1235 O SER A 191 3373 3601 3494 205 702 -20 O ATOM 1236 CB SER A 191 -56.545 25.600 100.889 1.00 26.26 C ANISOU 1236 CB SER A 191 3333 3419 3224 154 666 -33 C ATOM 1237 OG SER A 191 -55.658 26.494 100.242 1.00 33.74 O ANISOU 1237 OG SER A 191 4294 4343 4184 164 631 -38 O ATOM 1238 N ASP A 192 -57.403 25.858 97.756 1.00 24.64 N ANISOU 1238 N ASP A 192 3022 3211 3129 196 621 -2 N ATOM 1239 CA ASP A 192 -58.078 26.553 96.665 1.00 24.76 C ANISOU 1239 CA ASP A 192 2996 3220 3192 226 617 0 C ATOM 1240 C ASP A 192 -57.998 25.710 95.391 1.00 29.09 C ANISOU 1240 C ASP A 192 3509 3780 3764 218 580 27 C ATOM 1241 O ASP A 192 -56.920 25.212 95.047 1.00 28.67 O ANISOU 1241 O ASP A 192 3474 3725 3696 198 544 39 O ATOM 1242 CB ASP A 192 -57.443 27.944 96.434 1.00 26.77 C ANISOU 1242 CB ASP A 192 3275 3443 3452 245 603 -14 C ATOM 1243 CG ASP A 192 -58.051 28.722 95.273 1.00 40.45 C ANISOU 1243 CG ASP A 192 4970 5166 5233 277 595 -9 C ATOM 1244 OD1 ASP A 192 -59.283 28.621 95.070 1.00 41.23 O ANISOU 1244 OD1 ASP A 192 5027 5279 5361 294 619 -6 O ATOM 1245 OD2 ASP A 192 -57.314 29.502 94.632 1.00 49.26 O ANISOU 1245 OD2 ASP A 192 6100 6260 6358 285 566 -8 O ATOM 1246 N ALA A 193 -59.141 25.531 94.696 1.00 25.87 N ANISOU 1246 N ALA A 193 3050 3386 3393 233 589 36 N ATOM 1247 CA ALA A 193 -59.199 24.726 93.468 1.00 25.23 C ANISOU 1247 CA ALA A 193 2934 3318 3335 225 556 60 C ATOM 1248 C ALA A 193 -58.281 25.290 92.369 1.00 28.62 C ANISOU 1248 C ALA A 193 3371 3728 3774 232 512 68 C ATOM 1249 O ALA A 193 -57.664 24.524 91.629 1.00 27.86 O ANISOU 1249 O ALA A 193 3272 3638 3675 215 479 84 O ATOM 1250 CB ALA A 193 -60.630 24.642 92.964 1.00 26.13 C ANISOU 1250 CB ALA A 193 2992 3447 3488 242 573 65 C ATOM 1251 N GLY A 194 -58.154 26.621 92.323 1.00 24.86 N ANISOU 1251 N GLY A 194 2908 3230 3308 257 515 55 N ATOM 1252 CA GLY A 194 -57.325 27.309 91.333 1.00 23.98 C ANISOU 1252 CA GLY A 194 2806 3099 3206 265 478 62 C ATOM 1253 C GLY A 194 -55.845 26.961 91.408 1.00 26.63 C ANISOU 1253 C GLY A 194 3180 3426 3511 239 449 65 C ATOM 1254 O GLY A 194 -55.112 27.159 90.434 1.00 26.37 O ANISOU 1254 O GLY A 194 3149 3384 3486 239 416 77 O ATOM 1255 N ILE A 195 -55.386 26.445 92.578 1.00 21.62 N ANISOU 1255 N ILE A 195 2577 2797 2842 218 462 57 N ATOM 1256 CA ILE A 195 -53.978 26.050 92.765 1.00 20.02 C ANISOU 1256 CA ILE A 195 2409 2588 2610 193 435 61 C ATOM 1257 C ILE A 195 -53.624 24.833 91.887 1.00 22.94 C ANISOU 1257 C ILE A 195 2760 2973 2984 175 405 84 C ATOM 1258 O ILE A 195 -52.560 24.814 91.265 1.00 22.21 O ANISOU 1258 O ILE A 195 2678 2872 2889 166 373 93 O ATOM 1259 CB ILE A 195 -53.657 25.798 94.269 1.00 22.60 C ANISOU 1259 CB ILE A 195 2774 2918 2897 175 455 47 C ATOM 1260 CG1 ILE A 195 -53.979 27.054 95.124 1.00 23.22 C ANISOU 1260 CG1 ILE A 195 2875 2979 2969 193 485 21 C ATOM 1261 CG2 ILE A 195 -52.197 25.359 94.450 1.00 21.83 C ANISOU 1261 CG2 ILE A 195 2709 2815 2772 150 423 54 C ATOM 1262 CD1 ILE A 195 -53.831 26.844 96.646 1.00 28.44 C ANISOU 1262 CD1 ILE A 195 3575 3644 3588 176 510 5 C ATOM 1263 N ASP A 196 -54.529 23.826 91.824 1.00 18.91 N ANISOU 1263 N ASP A 196 2219 2484 2481 168 418 94 N ATOM 1264 CA ASP A 196 -54.326 22.660 90.963 1.00 18.36 C ANISOU 1264 CA ASP A 196 2130 2429 2418 152 393 113 C ATOM 1265 C ASP A 196 -54.488 23.068 89.495 1.00 21.66 C ANISOU 1265 C ASP A 196 2520 2842 2867 168 369 123 C ATOM 1266 O ASP A 196 -55.610 23.135 88.985 1.00 21.71 O ANISOU 1266 O ASP A 196 2491 2859 2899 182 378 126 O ATOM 1267 CB ASP A 196 -55.307 21.528 91.338 1.00 20.61 C ANISOU 1267 CB ASP A 196 2392 2736 2704 140 414 119 C ATOM 1268 CG ASP A 196 -55.174 20.268 90.492 1.00 32.42 C ANISOU 1268 CG ASP A 196 3869 4244 4207 122 391 138 C ATOM 1269 OD1 ASP A 196 -54.165 20.145 89.761 1.00 34.06 O ANISOU 1269 OD1 ASP A 196 4087 4443 4413 116 359 146 O ATOM 1270 OD2 ASP A 196 -56.064 19.401 90.581 1.00 37.21 O ANISOU 1270 OD2 ASP A 196 4449 4866 4821 112 405 144 O ATOM 1271 N LEU A 197 -53.370 23.381 88.835 1.00 17.12 N ANISOU 1271 N LEU A 197 1962 2254 2289 165 339 128 N ATOM 1272 CA LEU A 197 -53.365 23.890 87.460 1.00 16.78 C ANISOU 1272 CA LEU A 197 1901 2205 2270 180 316 138 C ATOM 1273 C LEU A 197 -53.845 22.836 86.437 1.00 20.54 C ANISOU 1273 C LEU A 197 2344 2700 2760 172 301 154 C ATOM 1274 O LEU A 197 -54.220 23.194 85.319 1.00 20.64 O ANISOU 1274 O LEU A 197 2334 2713 2794 185 286 162 O ATOM 1275 CB LEU A 197 -51.950 24.388 87.086 1.00 16.51 C ANISOU 1275 CB LEU A 197 1895 2152 2226 175 290 140 C ATOM 1276 CG LEU A 197 -51.366 25.482 87.995 1.00 21.10 C ANISOU 1276 CG LEU A 197 2511 2712 2794 180 300 123 C ATOM 1277 CD1 LEU A 197 -49.864 25.571 87.843 1.00 20.93 C ANISOU 1277 CD1 LEU A 197 2516 2677 2758 165 275 127 C ATOM 1278 CD2 LEU A 197 -52.022 26.832 87.725 1.00 22.98 C ANISOU 1278 CD2 LEU A 197 2742 2935 3054 209 311 116 C ATOM 1279 N ILE A 198 -53.824 21.544 86.816 1.00 16.02 N ANISOU 1279 N ILE A 198 1770 2142 2176 149 304 158 N ATOM 1280 CA ILE A 198 -54.177 20.469 85.887 1.00 14.80 C ANISOU 1280 CA ILE A 198 1589 2003 2032 137 288 172 C ATOM 1281 C ILE A 198 -55.661 20.106 85.945 1.00 16.84 C ANISOU 1281 C ILE A 198 1810 2279 2308 141 307 172 C ATOM 1282 O ILE A 198 -56.329 20.098 84.906 1.00 15.79 O ANISOU 1282 O ILE A 198 1646 2155 2198 149 294 179 O ATOM 1283 CB ILE A 198 -53.259 19.220 86.083 1.00 17.54 C ANISOU 1283 CB ILE A 198 1953 2351 2358 110 277 178 C ATOM 1284 CG1 ILE A 198 -51.767 19.618 86.029 1.00 17.30 C ANISOU 1284 CG1 ILE A 198 1955 2304 2313 107 257 178 C ATOM 1285 CG2 ILE A 198 -53.588 18.116 85.037 1.00 17.87 C ANISOU 1285 CG2 ILE A 198 1971 2406 2412 98 260 190 C ATOM 1286 CD1 ILE A 198 -50.850 18.529 86.286 1.00 21.84 C ANISOU 1286 CD1 ILE A 198 2547 2879 2871 85 247 184 C ATOM 1287 N TYR A 199 -56.174 19.748 87.147 1.00 12.07 N ANISOU 1287 N TYR A 199 1209 1683 1695 134 338 165 N ATOM 1288 CA TYR A 199 -57.547 19.253 87.261 1.00 11.33 C ANISOU 1288 CA TYR A 199 1078 1608 1620 134 358 166 C ATOM 1289 C TYR A 199 -58.414 20.032 88.259 1.00 16.36 C ANISOU 1289 C TYR A 199 1709 2246 2261 151 396 153 C ATOM 1290 O TYR A 199 -59.583 19.686 88.449 1.00 17.13 O ANISOU 1290 O TYR A 199 1773 2359 2374 151 418 154 O ATOM 1291 CB TYR A 199 -57.556 17.751 87.575 1.00 11.03 C ANISOU 1291 CB TYR A 199 1039 1581 1569 104 361 174 C ATOM 1292 CG TYR A 199 -56.996 16.898 86.454 1.00 11.43 C ANISOU 1292 CG TYR A 199 1087 1634 1624 89 327 186 C ATOM 1293 CD1 TYR A 199 -57.492 17.004 85.157 1.00 12.68 C ANISOU 1293 CD1 TYR A 199 1215 1798 1805 97 306 192 C ATOM 1294 CD2 TYR A 199 -56.070 15.891 86.714 1.00 12.01 C ANISOU 1294 CD2 TYR A 199 1186 1703 1676 66 317 192 C ATOM 1295 CE1 TYR A 199 -57.025 16.184 84.134 1.00 12.55 C ANISOU 1295 CE1 TYR A 199 1197 1783 1789 82 277 201 C ATOM 1296 CE2 TYR A 199 -55.603 15.058 85.701 1.00 12.55 C ANISOU 1296 CE2 TYR A 199 1251 1771 1748 52 290 201 C ATOM 1297 CZ TYR A 199 -56.095 15.198 84.412 1.00 19.81 C ANISOU 1297 CZ TYR A 199 2143 2697 2689 60 271 204 C ATOM 1298 OH TYR A 199 -55.658 14.369 83.412 1.00 20.15 O ANISOU 1298 OH TYR A 199 2184 2739 2732 46 245 211 O ATOM 1299 N LYS A 200 -57.873 21.131 88.834 1.00 13.18 N ANISOU 1299 N LYS A 200 1336 1825 1846 166 405 141 N ATOM 1300 CA LYS A 200 -58.622 21.997 89.775 1.00 13.59 C ANISOU 1300 CA LYS A 200 1387 1874 1901 185 442 125 C ATOM 1301 C LYS A 200 -59.291 21.187 90.920 1.00 18.37 C ANISOU 1301 C LYS A 200 1990 2497 2494 168 479 121 C ATOM 1302 O LYS A 200 -60.491 21.339 91.169 1.00 18.21 O ANISOU 1302 O LYS A 200 1938 2487 2493 180 508 117 O ATOM 1303 CB LYS A 200 -59.659 22.863 89.024 1.00 16.19 C ANISOU 1303 CB LYS A 200 1677 2205 2268 215 445 125 C ATOM 1304 N ASN A 201 -58.494 20.309 91.600 1.00 15.14 N ANISOU 1304 N ASN A 201 1613 2088 2052 141 476 125 N ATOM 1305 CA ASN A 201 -58.950 19.487 92.750 1.00 15.00 C ANISOU 1305 CA ASN A 201 1601 2084 2016 122 509 123 C ATOM 1306 C ASN A 201 -59.860 18.301 92.367 1.00 19.38 C ANISOU 1306 C ASN A 201 2116 2659 2589 106 514 137 C ATOM 1307 O ASN A 201 -60.301 17.567 93.251 1.00 19.09 O ANISOU 1307 O ASN A 201 2081 2633 2538 89 542 138 O ATOM 1308 CB ASN A 201 -59.600 20.357 93.849 1.00 15.18 C ANISOU 1308 CB ASN A 201 1631 2105 2031 138 553 104 C ATOM 1309 CG ASN A 201 -58.598 21.019 94.766 1.00 34.64 C ANISOU 1309 CG ASN A 201 4148 4552 4460 138 556 90 C ATOM 1310 OD1 ASN A 201 -57.413 20.658 94.804 1.00 27.83 O ANISOU 1310 OD1 ASN A 201 3318 3682 3574 121 528 97 O ATOM 1311 ND2 ASN A 201 -59.072 21.930 95.597 1.00 26.22 N ANISOU 1311 ND2 ASN A 201 3093 3481 3389 154 591 71 N ATOM 1312 N ASP A 202 -60.068 18.061 91.055 1.00 15.83 N ANISOU 1312 N ASP A 202 1634 2214 2167 109 484 148 N ATOM 1313 CA ASP A 202 -60.883 16.924 90.614 1.00 15.21 C ANISOU 1313 CA ASP A 202 1520 2154 2107 91 484 160 C ATOM 1314 C ASP A 202 -60.133 15.608 90.839 1.00 18.75 C ANISOU 1314 C ASP A 202 1991 2601 2531 59 472 171 C ATOM 1315 O ASP A 202 -59.204 15.283 90.091 1.00 18.39 O ANISOU 1315 O ASP A 202 1960 2547 2481 52 436 178 O ATOM 1316 CB ASP A 202 -61.297 17.078 89.134 1.00 16.69 C ANISOU 1316 CB ASP A 202 1668 2345 2327 102 454 167 C ATOM 1317 CG ASP A 202 -62.423 16.142 88.707 1.00 25.27 C ANISOU 1317 CG ASP A 202 2709 3452 3439 88 457 176 C ATOM 1318 OD1 ASP A 202 -62.480 15.006 89.225 1.00 25.75 O ANISOU 1318 OD1 ASP A 202 2775 3520 3489 60 468 182 O ATOM 1319 OD2 ASP A 202 -63.197 16.521 87.807 1.00 31.75 O ANISOU 1319 OD2 ASP A 202 3490 4281 4291 103 445 178 O ATOM 1320 N VAL A 203 -60.504 14.877 91.911 1.00 15.12 N ANISOU 1320 N VAL A 203 1540 2150 2056 39 502 173 N ATOM 1321 CA VAL A 203 -59.858 13.616 92.297 1.00 14.12 C ANISOU 1321 CA VAL A 203 1439 2021 1907 9 495 185 C ATOM 1322 C VAL A 203 -60.028 12.532 91.215 1.00 19.13 C ANISOU 1322 C VAL A 203 2046 2660 2561 -8 469 198 C ATOM 1323 O VAL A 203 -59.064 11.831 90.891 1.00 19.16 O ANISOU 1323 O VAL A 203 2073 2654 2553 -22 442 206 O ATOM 1324 CB VAL A 203 -60.370 13.134 93.692 1.00 17.24 C ANISOU 1324 CB VAL A 203 1846 2425 2281 -7 537 185 C ATOM 1325 CG1 VAL A 203 -60.120 11.645 93.893 1.00 16.83 C ANISOU 1325 CG1 VAL A 203 1805 2374 2217 -39 531 202 C ATOM 1326 CG2 VAL A 203 -59.741 13.951 94.814 1.00 17.00 C ANISOU 1326 CG2 VAL A 203 1859 2385 2216 2 553 173 C ATOM 1327 N SER A 204 -61.255 12.407 90.646 1.00 16.23 N ANISOU 1327 N SER A 204 1631 2308 2226 -7 477 199 N ATOM 1328 CA SER A 204 -61.555 11.388 89.628 1.00 15.81 C ANISOU 1328 CA SER A 204 1553 2261 2194 -25 453 209 C ATOM 1329 C SER A 204 -60.674 11.551 88.380 1.00 19.09 C ANISOU 1329 C SER A 204 1976 2666 2613 -17 409 211 C ATOM 1330 O SER A 204 -60.257 10.556 87.788 1.00 18.32 O ANISOU 1330 O SER A 204 1883 2564 2515 -36 386 219 O ATOM 1331 CB SER A 204 -63.029 11.435 89.243 1.00 19.63 C ANISOU 1331 CB SER A 204 1981 2764 2712 -22 467 208 C ATOM 1332 OG SER A 204 -63.360 12.668 88.628 1.00 26.68 O ANISOU 1332 OG SER A 204 2853 3659 3625 9 459 201 O ATOM 1333 N LYS A 205 -60.379 12.807 87.992 1.00 16.11 N ANISOU 1333 N LYS A 205 1600 2283 2239 11 398 203 N ATOM 1334 CA LYS A 205 -59.509 13.082 86.843 1.00 15.70 C ANISOU 1334 CA LYS A 205 1558 2220 2188 19 360 205 C ATOM 1335 C LYS A 205 -58.051 12.768 87.166 1.00 20.12 C ANISOU 1335 C LYS A 205 2163 2762 2718 10 346 207 C ATOM 1336 O LYS A 205 -57.299 12.353 86.277 1.00 19.79 O ANISOU 1336 O LYS A 205 2129 2713 2676 4 317 212 O ATOM 1337 CB LYS A 205 -59.666 14.535 86.372 1.00 18.00 C ANISOU 1337 CB LYS A 205 1838 2509 2492 51 354 198 C ATOM 1338 CG LYS A 205 -60.989 14.800 85.662 1.00 28.87 C ANISOU 1338 CG LYS A 205 3166 3902 3902 62 354 199 C ATOM 1339 CD LYS A 205 -61.087 16.233 85.173 1.00 36.11 C ANISOU 1339 CD LYS A 205 4075 4813 4833 95 346 195 C ATOM 1340 CE LYS A 205 -62.384 16.493 84.456 1.00 45.03 C ANISOU 1340 CE LYS A 205 5153 5958 5996 108 343 198 C ATOM 1341 NZ LYS A 205 -62.474 17.895 83.980 1.00 54.55 N ANISOU 1341 NZ LYS A 205 6354 7157 7216 142 334 196 N ATOM 1342 N TRP A 206 -57.655 12.908 88.455 1.00 17.64 N ANISOU 1342 N TRP A 206 1879 2443 2381 8 369 204 N ATOM 1343 CA TRP A 206 -56.310 12.526 88.898 1.00 17.49 C ANISOU 1343 CA TRP A 206 1901 2409 2334 -3 356 208 C ATOM 1344 C TRP A 206 -56.144 11.014 88.913 1.00 18.25 C ANISOU 1344 C TRP A 206 2002 2505 2426 -30 350 220 C ATOM 1345 O TRP A 206 -55.055 10.513 88.630 1.00 18.10 O ANISOU 1345 O TRP A 206 2005 2474 2398 -37 327 226 O ATOM 1346 CB TRP A 206 -55.989 13.123 90.277 1.00 17.17 C ANISOU 1346 CB TRP A 206 1892 2364 2268 2 379 201 C ATOM 1347 CG TRP A 206 -55.449 14.516 90.209 1.00 18.72 C ANISOU 1347 CG TRP A 206 2102 2550 2460 25 372 190 C ATOM 1348 CD1 TRP A 206 -56.093 15.663 90.567 1.00 22.01 C ANISOU 1348 CD1 TRP A 206 2512 2969 2883 46 393 178 C ATOM 1349 CD2 TRP A 206 -54.218 14.921 89.601 1.00 18.43 C ANISOU 1349 CD2 TRP A 206 2084 2498 2418 31 341 191 C ATOM 1350 NE1 TRP A 206 -55.305 16.754 90.288 1.00 21.79 N ANISOU 1350 NE1 TRP A 206 2502 2927 2852 63 377 170 N ATOM 1351 CE2 TRP A 206 -54.155 16.329 89.678 1.00 22.81 C ANISOU 1351 CE2 TRP A 206 2645 3046 2975 54 345 179 C ATOM 1352 CE3 TRP A 206 -53.153 14.228 88.996 1.00 19.32 C ANISOU 1352 CE3 TRP A 206 2209 2603 2527 20 312 200 C ATOM 1353 CZ2 TRP A 206 -53.074 17.058 89.173 1.00 21.99 C ANISOU 1353 CZ2 TRP A 206 2559 2927 2868 63 321 177 C ATOM 1354 CZ3 TRP A 206 -52.074 14.949 88.516 1.00 20.68 C ANISOU 1354 CZ3 TRP A 206 2398 2762 2697 30 289 198 C ATOM 1355 CH2 TRP A 206 -52.036 16.344 88.612 1.00 21.43 C ANISOU 1355 CH2 TRP A 206 2499 2851 2793 50 293 187 C ATOM 1356 N LYS A 207 -57.235 10.276 89.207 1.00 12.58 N ANISOU 1356 N LYS A 207 1262 1800 1719 -45 371 224 N ATOM 1357 CA LYS A 207 -57.217 8.809 89.165 1.00 11.52 C ANISOU 1357 CA LYS A 207 1129 1664 1585 -73 367 235 C ATOM 1358 C LYS A 207 -57.084 8.321 87.725 1.00 15.27 C ANISOU 1358 C LYS A 207 1587 2136 2079 -77 336 237 C ATOM 1359 O LYS A 207 -56.328 7.386 87.462 1.00 15.49 O ANISOU 1359 O LYS A 207 1632 2152 2102 -91 319 244 O ATOM 1360 CB LYS A 207 -58.484 8.222 89.813 1.00 11.87 C ANISOU 1360 CB LYS A 207 1151 1722 1637 -89 400 239 C ATOM 1361 CG LYS A 207 -58.513 8.346 91.323 1.00 16.70 C ANISOU 1361 CG LYS A 207 1788 2335 2223 -93 433 240 C ATOM 1362 CD LYS A 207 -59.785 7.740 91.900 1.00 23.30 C ANISOU 1362 CD LYS A 207 2599 3185 3068 -110 467 244 C ATOM 1363 CE LYS A 207 -59.830 7.835 93.399 1.00 37.19 C ANISOU 1363 CE LYS A 207 4385 4946 4798 -115 502 245 C ATOM 1364 NZ LYS A 207 -61.098 7.290 93.944 1.00 46.60 N ANISOU 1364 NZ LYS A 207 5552 6153 6000 -133 539 249 N ATOM 1365 N ARG A 208 -57.798 8.982 86.778 1.00 11.28 N ANISOU 1365 N ARG A 208 1048 1641 1596 -63 328 231 N ATOM 1366 CA ARG A 208 -57.704 8.651 85.344 1.00 10.49 C ANISOU 1366 CA ARG A 208 934 1541 1512 -65 297 232 C ATOM 1367 C ARG A 208 -56.281 8.886 84.822 1.00 14.78 C ANISOU 1367 C ARG A 208 1506 2067 2041 -56 271 231 C ATOM 1368 O ARG A 208 -55.744 8.042 84.111 1.00 14.65 O ANISOU 1368 O ARG A 208 1497 2043 2025 -69 252 234 O ATOM 1369 CB ARG A 208 -58.718 9.472 84.523 1.00 8.01 C ANISOU 1369 CB ARG A 208 581 1242 1222 -49 292 226 C ATOM 1370 CG ARG A 208 -60.174 9.109 84.811 1.00 14.83 C ANISOU 1370 CG ARG A 208 1407 2124 2106 -60 313 227 C ATOM 1371 CD ARG A 208 -61.134 9.933 83.966 1.00 19.86 C ANISOU 1371 CD ARG A 208 2003 2775 2768 -42 304 224 C ATOM 1372 NE ARG A 208 -62.532 9.598 84.242 1.00 24.19 N ANISOU 1372 NE ARG A 208 2511 3342 3339 -52 324 225 N ATOM 1373 CZ ARG A 208 -63.199 8.632 83.614 1.00 35.60 C ANISOU 1373 CZ ARG A 208 3929 4795 4801 -75 313 228 C ATOM 1374 NH1 ARG A 208 -62.602 7.903 82.679 1.00 18.04 N ANISOU 1374 NH1 ARG A 208 1719 2564 2573 -90 282 230 N ATOM 1375 NH2 ARG A 208 -64.466 8.387 83.920 1.00 23.40 N ANISOU 1375 NH2 ARG A 208 2345 3268 3279 -85 333 229 N ATOM 1376 N PHE A 209 -55.664 10.043 85.194 1.00 10.88 N ANISOU 1376 N PHE A 209 1030 1568 1535 -35 273 227 N ATOM 1377 CA PHE A 209 -54.295 10.377 84.790 1.00 10.70 C ANISOU 1377 CA PHE A 209 1035 1530 1501 -27 251 227 C ATOM 1378 C PHE A 209 -53.298 9.374 85.364 1.00 17.01 C ANISOU 1378 C PHE A 209 1863 2317 2284 -44 248 234 C ATOM 1379 O PHE A 209 -52.407 8.908 84.649 1.00 17.60 O ANISOU 1379 O PHE A 209 1949 2381 2358 -48 227 236 O ATOM 1380 CB PHE A 209 -53.933 11.818 85.234 1.00 12.02 C ANISOU 1380 CB PHE A 209 1215 1694 1660 -4 256 220 C ATOM 1381 CG PHE A 209 -52.482 12.189 85.015 1.00 13.56 C ANISOU 1381 CG PHE A 209 1437 1873 1842 2 237 221 C ATOM 1382 CD1 PHE A 209 -52.021 12.555 83.752 1.00 16.48 C ANISOU 1382 CD1 PHE A 209 1803 2239 2221 10 214 221 C ATOM 1383 CD2 PHE A 209 -51.584 12.214 86.078 1.00 15.48 C ANISOU 1383 CD2 PHE A 209 1711 2106 2064 -2 242 221 C ATOM 1384 CE1 PHE A 209 -50.682 12.897 83.551 1.00 16.99 C ANISOU 1384 CE1 PHE A 209 1890 2290 2275 14 198 221 C ATOM 1385 CE2 PHE A 209 -50.243 12.550 85.874 1.00 18.05 C ANISOU 1385 CE2 PHE A 209 2059 2418 2381 3 223 222 C ATOM 1386 CZ PHE A 209 -49.799 12.888 84.612 1.00 16.22 C ANISOU 1386 CZ PHE A 209 1820 2183 2160 11 203 222 C ATOM 1387 N ALA A 210 -53.456 9.028 86.660 1.00 13.99 N ANISOU 1387 N ALA A 210 1494 1935 1888 -53 270 237 N ATOM 1388 CA ALA A 210 -52.603 8.042 87.322 1.00 14.14 C ANISOU 1388 CA ALA A 210 1540 1941 1891 -69 267 247 C ATOM 1389 C ALA A 210 -52.712 6.687 86.631 1.00 18.18 C ANISOU 1389 C ALA A 210 2044 2449 2416 -88 257 253 C ATOM 1390 O ALA A 210 -51.700 6.005 86.436 1.00 17.57 O ANISOU 1390 O ALA A 210 1986 2357 2334 -94 241 259 O ATOM 1391 CB ALA A 210 -52.999 7.911 88.777 1.00 15.15 C ANISOU 1391 CB ALA A 210 1681 2073 2001 -77 294 250 C ATOM 1392 N ASN A 211 -53.938 6.306 86.229 1.00 14.97 N ANISOU 1392 N ASN A 211 1608 2054 2026 -98 266 252 N ATOM 1393 CA ASN A 211 -54.185 5.031 85.565 1.00 14.78 C ANISOU 1393 CA ASN A 211 1575 2026 2015 -118 258 256 C ATOM 1394 C ASN A 211 -53.652 5.046 84.129 1.00 16.57 C ANISOU 1394 C ASN A 211 1798 2248 2251 -112 230 250 C ATOM 1395 O ASN A 211 -53.181 4.016 83.632 1.00 15.24 O ANISOU 1395 O ASN A 211 1638 2066 2085 -125 218 252 O ATOM 1396 CB ASN A 211 -55.659 4.713 85.577 1.00 17.57 C ANISOU 1396 CB ASN A 211 1896 2394 2384 -131 274 255 C ATOM 1397 CG ASN A 211 -55.955 3.250 85.545 1.00 45.10 C ANISOU 1397 CG ASN A 211 5383 5874 5879 -159 276 262 C ATOM 1398 OD1 ASN A 211 -55.273 2.440 86.181 1.00 34.35 O ANISOU 1398 OD1 ASN A 211 4049 4497 4506 -170 279 271 O ATOM 1399 ND2 ASN A 211 -57.073 2.895 84.942 1.00 42.59 N ANISOU 1399 ND2 ASN A 211 5032 5567 5581 -172 277 258 N ATOM 1400 N SER A 212 -53.737 6.225 83.449 1.00 11.84 N ANISOU 1400 N SER A 212 1186 1657 1657 -92 221 242 N ATOM 1401 CA SER A 212 -53.201 6.396 82.098 1.00 10.81 C ANISOU 1401 CA SER A 212 1053 1522 1530 -85 196 237 C ATOM 1402 C SER A 212 -51.677 6.317 82.122 1.00 13.52 C ANISOU 1402 C SER A 212 1428 1849 1861 -79 185 240 C ATOM 1403 O SER A 212 -51.073 5.745 81.213 1.00 12.15 O ANISOU 1403 O SER A 212 1260 1666 1691 -84 169 238 O ATOM 1404 CB SER A 212 -53.649 7.731 81.512 1.00 14.53 C ANISOU 1404 CB SER A 212 1507 2006 2008 -64 190 232 C ATOM 1405 OG SER A 212 -55.063 7.806 81.427 1.00 22.43 O ANISOU 1405 OG SER A 212 2475 3023 3023 -67 199 230 O ATOM 1406 N LEU A 213 -51.054 6.842 83.201 1.00 10.44 N ANISOU 1406 N LEU A 213 1057 1453 1457 -71 194 243 N ATOM 1407 CA LEU A 213 -49.608 6.751 83.395 1.00 10.44 C ANISOU 1407 CA LEU A 213 1083 1437 1446 -67 183 247 C ATOM 1408 C LEU A 213 -49.197 5.292 83.652 1.00 13.66 C ANISOU 1408 C LEU A 213 1504 1832 1854 -85 182 255 C ATOM 1409 O LEU A 213 -48.162 4.846 83.150 1.00 12.60 O ANISOU 1409 O LEU A 213 1382 1685 1722 -84 168 256 O ATOM 1410 CB LEU A 213 -49.169 7.644 84.573 1.00 10.83 C ANISOU 1410 CB LEU A 213 1149 1485 1479 -57 192 248 C ATOM 1411 CG LEU A 213 -47.687 8.022 84.605 1.00 16.34 C ANISOU 1411 CG LEU A 213 1869 2172 2170 -48 177 250 C ATOM 1412 CD1 LEU A 213 -47.322 8.935 83.414 1.00 16.65 C ANISOU 1412 CD1 LEU A 213 1899 2210 2216 -33 163 243 C ATOM 1413 CD2 LEU A 213 -47.336 8.709 85.906 1.00 19.06 C ANISOU 1413 CD2 LEU A 213 2232 2515 2496 -43 184 251 C ATOM 1414 N ARG A 214 -50.046 4.526 84.391 1.00 10.05 N ANISOU 1414 N ARG A 214 1044 1378 1398 -101 198 260 N ATOM 1415 CA ARG A 214 -49.802 3.102 84.618 1.00 9.74 C ANISOU 1415 CA ARG A 214 1016 1324 1361 -119 198 269 C ATOM 1416 C ARG A 214 -49.789 2.362 83.274 1.00 13.93 C ANISOU 1416 C ARG A 214 1538 1848 1907 -126 184 263 C ATOM 1417 O ARG A 214 -48.846 1.627 82.992 1.00 13.40 O ANISOU 1417 O ARG A 214 1486 1764 1842 -127 174 266 O ATOM 1418 CB ARG A 214 -50.872 2.503 85.558 1.00 9.96 C ANISOU 1418 CB ARG A 214 1040 1358 1388 -137 220 276 C ATOM 1419 CG ARG A 214 -50.408 1.233 86.286 1.00 18.85 C ANISOU 1419 CG ARG A 214 2187 2466 2509 -152 223 290 C ATOM 1420 CD ARG A 214 -51.536 0.210 86.442 1.00 27.31 C ANISOU 1420 CD ARG A 214 3247 3538 3590 -177 238 295 C ATOM 1421 NE ARG A 214 -52.699 0.765 87.146 1.00 37.96 N ANISOU 1421 NE ARG A 214 4580 4907 4935 -180 261 294 N ATOM 1422 CZ ARG A 214 -53.192 0.263 88.276 1.00 50.43 C ANISOU 1422 CZ ARG A 214 6168 6487 6506 -196 283 306 C ATOM 1423 NH1 ARG A 214 -52.637 -0.808 88.832 1.00 37.16 N ANISOU 1423 NH1 ARG A 214 4512 4787 4819 -209 282 320 N ATOM 1424 NH2 ARG A 214 -54.260 0.810 88.842 1.00 33.08 N ANISOU 1424 NH2 ARG A 214 3953 4308 4306 -198 307 303 N ATOM 1425 N LEU A 215 -50.774 2.678 82.382 1.00 11.35 N ANISOU 1425 N LEU A 215 1186 1536 1591 -127 182 253 N ATOM 1426 CA LEU A 215 -50.849 2.080 81.034 1.00 11.44 C ANISOU 1426 CA LEU A 215 1189 1544 1614 -135 168 245 C ATOM 1427 C LEU A 215 -49.645 2.499 80.166 1.00 15.15 C ANISOU 1427 C LEU A 215 1672 2006 2080 -119 151 240 C ATOM 1428 O LEU A 215 -49.097 1.673 79.435 1.00 14.78 O ANISOU 1428 O LEU A 215 1633 1945 2037 -125 143 236 O ATOM 1429 CB LEU A 215 -52.174 2.475 80.343 1.00 11.79 C ANISOU 1429 CB LEU A 215 1203 1608 1668 -139 166 238 C ATOM 1430 CG LEU A 215 -52.429 1.837 78.957 1.00 16.50 C ANISOU 1430 CG LEU A 215 1791 2204 2274 -150 150 228 C ATOM 1431 CD1 LEU A 215 -52.482 0.315 79.051 1.00 16.73 C ANISOU 1431 CD1 LEU A 215 1829 2216 2310 -174 153 229 C ATOM 1432 CD2 LEU A 215 -53.706 2.366 78.345 1.00 18.00 C ANISOU 1432 CD2 LEU A 215 1950 2416 2473 -152 145 222 C ATOM 1433 N ARG A 216 -49.218 3.776 80.276 1.00 11.34 N ANISOU 1433 N ARG A 216 1191 1531 1589 -99 149 240 N ATOM 1434 CA ARG A 216 -48.057 4.291 79.538 1.00 10.30 C ANISOU 1434 CA ARG A 216 1069 1392 1454 -85 136 236 C ATOM 1435 C ARG A 216 -46.761 3.553 79.955 1.00 13.97 C ANISOU 1435 C ARG A 216 1555 1835 1916 -86 134 243 C ATOM 1436 O ARG A 216 -46.008 3.096 79.095 1.00 14.02 O ANISOU 1436 O ARG A 216 1568 1831 1926 -85 126 238 O ATOM 1437 CB ARG A 216 -47.909 5.818 79.766 1.00 9.32 C ANISOU 1437 CB ARG A 216 942 1276 1322 -66 136 236 C ATOM 1438 CG ARG A 216 -46.629 6.412 79.174 1.00 13.95 C ANISOU 1438 CG ARG A 216 1541 1855 1905 -52 125 235 C ATOM 1439 CD ARG A 216 -46.425 7.852 79.614 1.00 22.19 C ANISOU 1439 CD ARG A 216 2586 2904 2942 -36 126 236 C ATOM 1440 NE ARG A 216 -47.213 8.787 78.811 1.00 26.25 N ANISOU 1440 NE ARG A 216 3084 3431 3459 -27 123 231 N ATOM 1441 CZ ARG A 216 -47.293 10.090 79.061 1.00 34.93 C ANISOU 1441 CZ ARG A 216 4182 4534 4555 -13 124 231 C ATOM 1442 NH1 ARG A 216 -46.696 10.605 80.131 1.00 20.30 N ANISOU 1442 NH1 ARG A 216 2344 2676 2696 -7 130 233 N ATOM 1443 NH2 ARG A 216 -48.010 10.880 78.272 1.00 17.22 N ANISOU 1443 NH2 ARG A 216 1925 2302 2317 -4 119 228 N ATOM 1444 N LEU A 217 -46.521 3.433 81.268 1.00 10.83 N ANISOU 1444 N LEU A 217 1170 1434 1513 -87 142 253 N ATOM 1445 CA LEU A 217 -45.309 2.795 81.795 1.00 11.44 C ANISOU 1445 CA LEU A 217 1266 1492 1588 -86 138 261 C ATOM 1446 C LEU A 217 -45.346 1.265 81.629 1.00 17.22 C ANISOU 1446 C LEU A 217 2004 2208 2330 -101 139 264 C ATOM 1447 O LEU A 217 -44.297 0.620 81.646 1.00 17.41 O ANISOU 1447 O LEU A 217 2041 2214 2359 -98 133 269 O ATOM 1448 CB LEU A 217 -45.101 3.174 83.276 1.00 11.54 C ANISOU 1448 CB LEU A 217 1291 1506 1587 -83 144 272 C ATOM 1449 CG LEU A 217 -44.989 4.676 83.565 1.00 15.96 C ANISOU 1449 CG LEU A 217 1850 2078 2137 -69 143 268 C ATOM 1450 CD1 LEU A 217 -45.079 4.947 85.032 1.00 16.13 C ANISOU 1450 CD1 LEU A 217 1884 2102 2143 -71 152 276 C ATOM 1451 CD2 LEU A 217 -43.703 5.257 82.985 1.00 19.75 C ANISOU 1451 CD2 LEU A 217 2335 2551 2619 -56 129 266 C ATOM 1452 N ALA A 218 -46.554 0.689 81.458 1.00 14.65 N ANISOU 1452 N ALA A 218 1667 1888 2010 -117 147 261 N ATOM 1453 CA ALA A 218 -46.704 -0.746 81.221 1.00 14.47 C ANISOU 1453 CA ALA A 218 1650 1849 1999 -134 148 262 C ATOM 1454 C ALA A 218 -46.290 -1.099 79.790 1.00 18.38 C ANISOU 1454 C ALA A 218 2144 2336 2503 -132 138 249 C ATOM 1455 O ALA A 218 -45.526 -2.043 79.585 1.00 17.91 O ANISOU 1455 O ALA A 218 2099 2256 2452 -134 136 249 O ATOM 1456 CB ALA A 218 -48.143 -1.170 81.467 1.00 15.24 C ANISOU 1456 CB ALA A 218 1734 1955 2100 -154 159 262 C ATOM 1457 N VAL A 219 -46.755 -0.300 78.797 1.00 14.28 N ANISOU 1457 N VAL A 219 1611 1834 1982 -128 132 237 N ATOM 1458 CA VAL A 219 -46.405 -0.517 77.382 1.00 13.47 C ANISOU 1458 CA VAL A 219 1509 1727 1883 -127 123 223 C ATOM 1459 C VAL A 219 -44.899 -0.278 77.144 1.00 15.86 C ANISOU 1459 C VAL A 219 1825 2017 2184 -109 119 224 C ATOM 1460 O VAL A 219 -44.322 -0.862 76.229 1.00 15.79 O ANISOU 1460 O VAL A 219 1823 1996 2179 -109 116 215 O ATOM 1461 CB VAL A 219 -47.296 0.343 76.428 1.00 16.89 C ANISOU 1461 CB VAL A 219 1924 2182 2311 -126 116 213 C ATOM 1462 CG1 VAL A 219 -46.874 0.166 74.969 1.00 16.57 C ANISOU 1462 CG1 VAL A 219 1888 2139 2269 -125 106 199 C ATOM 1463 CG2 VAL A 219 -48.770 -0.001 76.606 1.00 16.72 C ANISOU 1463 CG2 VAL A 219 1885 2173 2296 -144 119 212 C ATOM 1464 N ARG A 220 -44.248 0.496 78.044 1.00 10.79 N ANISOU 1464 N ARG A 220 1187 1378 1536 -96 120 234 N ATOM 1465 CA ARG A 220 -42.799 0.722 77.998 1.00 9.72 C ANISOU 1465 CA ARG A 220 1061 1231 1402 -80 116 237 C ATOM 1466 C ARG A 220 -42.024 -0.616 78.155 1.00 13.90 C ANISOU 1466 C ARG A 220 1603 1734 1943 -83 117 241 C ATOM 1467 O ARG A 220 -40.877 -0.720 77.710 1.00 12.58 O ANISOU 1467 O ARG A 220 1441 1556 1782 -72 115 240 O ATOM 1468 CB ARG A 220 -42.379 1.707 79.111 1.00 8.56 C ANISOU 1468 CB ARG A 220 915 1091 1246 -70 115 248 C ATOM 1469 CG ARG A 220 -40.918 2.161 79.019 1.00 13.94 C ANISOU 1469 CG ARG A 220 1602 1764 1930 -54 108 251 C ATOM 1470 CD ARG A 220 -40.764 3.442 78.210 1.00 13.78 C ANISOU 1470 CD ARG A 220 1574 1757 1904 -44 105 244 C ATOM 1471 NE ARG A 220 -41.238 4.614 78.952 1.00 13.09 N ANISOU 1471 NE ARG A 220 1483 1684 1806 -40 105 247 N ATOM 1472 CZ ARG A 220 -42.381 5.242 78.695 1.00 27.12 C ANISOU 1472 CZ ARG A 220 3251 3477 3578 -42 108 242 C ATOM 1473 NH1 ARG A 220 -43.146 4.854 77.682 1.00 18.21 N ANISOU 1473 NH1 ARG A 220 2114 2353 2452 -49 108 234 N ATOM 1474 NH2 ARG A 220 -42.740 6.297 79.412 1.00 14.83 N ANISOU 1474 NH2 ARG A 220 1691 1929 2013 -36 110 244 N ATOM 1475 N LEU A 221 -42.665 -1.633 78.784 1.00 10.31 N ANISOU 1475 N LEU A 221 1153 1271 1493 -98 122 247 N ATOM 1476 CA LEU A 221 -42.003 -2.904 79.111 1.00 10.66 C ANISOU 1476 CA LEU A 221 1212 1289 1550 -100 123 255 C ATOM 1477 C LEU A 221 -42.368 -4.050 78.126 1.00 15.74 C ANISOU 1477 C LEU A 221 1858 1917 2205 -113 127 241 C ATOM 1478 O LEU A 221 -42.148 -5.221 78.448 1.00 15.96 O ANISOU 1478 O LEU A 221 1899 1921 2245 -119 130 247 O ATOM 1479 CB LEU A 221 -42.345 -3.326 80.566 1.00 10.69 C ANISOU 1479 CB LEU A 221 1223 1287 1551 -109 127 273 C ATOM 1480 CG LEU A 221 -42.180 -2.240 81.646 1.00 14.75 C ANISOU 1480 CG LEU A 221 1737 1818 2050 -100 124 284 C ATOM 1481 CD1 LEU A 221 -42.580 -2.770 83.016 1.00 15.10 C ANISOU 1481 CD1 LEU A 221 1792 1858 2088 -111 130 302 C ATOM 1482 CD2 LEU A 221 -40.763 -1.712 81.679 1.00 15.08 C ANISOU 1482 CD2 LEU A 221 1781 1854 2092 -81 114 288 C ATOM 1483 N THR A 222 -42.873 -3.710 76.912 1.00 12.23 N ANISOU 1483 N THR A 222 1405 1484 1756 -117 125 224 N ATOM 1484 CA THR A 222 -43.259 -4.743 75.921 1.00 12.53 C ANISOU 1484 CA THR A 222 1449 1510 1803 -131 127 208 C ATOM 1485 C THR A 222 -42.073 -5.640 75.511 1.00 16.71 C ANISOU 1485 C THR A 222 1993 2010 2344 -123 130 204 C ATOM 1486 O THR A 222 -42.280 -6.792 75.139 1.00 16.91 O ANISOU 1486 O THR A 222 2029 2016 2381 -135 134 195 O ATOM 1487 CB THR A 222 -43.912 -4.106 74.686 1.00 16.70 C ANISOU 1487 CB THR A 222 1967 2059 2320 -136 122 191 C ATOM 1488 OG1 THR A 222 -43.018 -3.153 74.124 1.00 14.91 O ANISOU 1488 OG1 THR A 222 1739 1840 2085 -117 119 188 O ATOM 1489 CG2 THR A 222 -45.240 -3.462 74.997 1.00 15.55 C ANISOU 1489 CG2 THR A 222 1804 1938 2167 -146 118 194 C ATOM 1490 N GLU A 223 -40.842 -5.093 75.535 1.00 12.77 N ANISOU 1490 N GLU A 223 1496 1511 1848 -101 129 208 N ATOM 1491 CA GLU A 223 -39.660 -5.825 75.062 1.00 11.78 C ANISOU 1491 CA GLU A 223 1379 1359 1736 -89 134 203 C ATOM 1492 C GLU A 223 -38.893 -6.505 76.207 1.00 14.46 C ANISOU 1492 C GLU A 223 1727 1677 2092 -81 134 223 C ATOM 1493 O GLU A 223 -38.405 -7.623 76.037 1.00 14.89 O ANISOU 1493 O GLU A 223 1792 1703 2163 -79 139 220 O ATOM 1494 CB GLU A 223 -38.723 -4.890 74.261 1.00 12.71 C ANISOU 1494 CB GLU A 223 1492 1488 1849 -72 135 196 C ATOM 1495 CG GLU A 223 -39.442 -4.056 73.204 1.00 20.70 C ANISOU 1495 CG GLU A 223 2498 2525 2844 -78 133 181 C ATOM 1496 CD GLU A 223 -40.270 -4.863 72.225 1.00 35.02 C ANISOU 1496 CD GLU A 223 4319 4334 4655 -96 135 162 C ATOM 1497 OE1 GLU A 223 -39.677 -5.642 71.449 1.00 19.91 O ANISOU 1497 OE1 GLU A 223 2417 2400 2748 -94 143 148 O ATOM 1498 OE2 GLU A 223 -41.515 -4.735 72.254 1.00 32.30 O ANISOU 1498 OE2 GLU A 223 3968 4004 4301 -113 129 160 O ATOM 1499 N VAL A 224 -38.753 -5.816 77.357 1.00 10.16 N ANISOU 1499 N VAL A 224 1178 1144 1540 -75 127 242 N ATOM 1500 CA VAL A 224 -37.955 -6.328 78.478 1.00 9.71 C ANISOU 1500 CA VAL A 224 1127 1068 1494 -66 123 263 C ATOM 1501 C VAL A 224 -38.738 -7.337 79.363 1.00 13.75 C ANISOU 1501 C VAL A 224 1650 1565 2008 -83 125 275 C ATOM 1502 O VAL A 224 -38.140 -8.268 79.906 1.00 13.70 O ANISOU 1502 O VAL A 224 1655 1533 2017 -78 123 289 O ATOM 1503 CB VAL A 224 -37.323 -5.173 79.318 1.00 12.91 C ANISOU 1503 CB VAL A 224 1525 1491 1889 -53 113 277 C ATOM 1504 CG1 VAL A 224 -38.395 -4.400 80.098 1.00 12.49 C ANISOU 1504 CG1 VAL A 224 1469 1461 1815 -65 112 283 C ATOM 1505 CG2 VAL A 224 -36.244 -5.706 80.256 1.00 12.78 C ANISOU 1505 CG2 VAL A 224 1514 1455 1886 -41 105 297 C ATOM 1506 N ASP A 225 -40.062 -7.136 79.520 1.00 9.64 N ANISOU 1506 N ASP A 225 1126 1061 1474 -102 128 273 N ATOM 1507 CA ASP A 225 -40.867 -8.006 80.371 1.00 9.01 C ANISOU 1507 CA ASP A 225 1056 970 1396 -121 132 285 C ATOM 1508 C ASP A 225 -42.328 -7.991 79.938 1.00 11.55 C ANISOU 1508 C ASP A 225 1370 1307 1711 -143 139 273 C ATOM 1509 O ASP A 225 -43.110 -7.170 80.426 1.00 10.73 O ANISOU 1509 O ASP A 225 1256 1229 1593 -149 140 277 O ATOM 1510 CB ASP A 225 -40.729 -7.587 81.860 1.00 10.85 C ANISOU 1510 CB ASP A 225 1293 1211 1618 -117 128 310 C ATOM 1511 CG ASP A 225 -41.259 -8.614 82.856 1.00 14.30 C ANISOU 1511 CG ASP A 225 1746 1632 2057 -134 133 328 C ATOM 1512 OD1 ASP A 225 -42.039 -9.495 82.442 1.00 13.83 O ANISOU 1512 OD1 ASP A 225 1688 1559 2006 -152 141 321 O ATOM 1513 OD2 ASP A 225 -40.911 -8.513 84.051 1.00 17.36 O ANISOU 1513 OD2 ASP A 225 2141 2018 2435 -130 128 350 O ATOM 1514 N GLN A 226 -42.708 -8.926 79.030 1.00 8.58 N ANISOU 1514 N GLN A 226 998 914 1347 -157 143 257 N ATOM 1515 CA GLN A 226 -44.087 -9.038 78.530 1.00 8.36 C ANISOU 1515 CA GLN A 226 962 899 1316 -181 146 244 C ATOM 1516 C GLN A 226 -45.068 -9.402 79.644 1.00 13.54 C ANISOU 1516 C GLN A 226 1617 1556 1970 -201 153 261 C ATOM 1517 O GLN A 226 -46.216 -8.968 79.609 1.00 13.02 O ANISOU 1517 O GLN A 226 1536 1514 1897 -215 155 256 O ATOM 1518 CB GLN A 226 -44.179 -10.075 77.393 1.00 9.86 C ANISOU 1518 CB GLN A 226 1160 1067 1519 -192 148 224 C ATOM 1519 CG GLN A 226 -43.540 -9.626 76.086 1.00 21.10 C ANISOU 1519 CG GLN A 226 2582 2496 2940 -178 144 203 C ATOM 1520 CD GLN A 226 -42.065 -9.917 76.041 1.00 38.77 C ANISOU 1520 CD GLN A 226 4832 4712 5189 -155 146 206 C ATOM 1521 OE1 GLN A 226 -41.518 -10.614 76.897 1.00 31.38 O ANISOU 1521 OE1 GLN A 226 3907 3752 4266 -149 148 223 O ATOM 1522 NE2 GLN A 226 -41.400 -9.441 74.999 1.00 37.02 N ANISOU 1522 NE2 GLN A 226 4608 4496 4963 -141 146 190 N ATOM 1523 N GLU A 227 -44.639 -10.258 80.602 1.00 10.11 N ANISOU 1523 N GLU A 227 1201 1098 1545 -202 156 281 N ATOM 1524 CA GLU A 227 -45.512 -10.680 81.699 1.00 9.45 C ANISOU 1524 CA GLU A 227 1120 1013 1457 -222 165 299 C ATOM 1525 C GLU A 227 -45.934 -9.481 82.576 1.00 13.46 C ANISOU 1525 C GLU A 227 1616 1554 1945 -218 167 309 C ATOM 1526 O GLU A 227 -47.116 -9.328 82.876 1.00 12.94 O ANISOU 1526 O GLU A 227 1538 1505 1874 -236 176 309 O ATOM 1527 CB GLU A 227 -44.837 -11.763 82.551 1.00 10.67 C ANISOU 1527 CB GLU A 227 1298 1134 1622 -221 166 320 C ATOM 1528 CG GLU A 227 -45.752 -12.328 83.630 1.00 23.09 C ANISOU 1528 CG GLU A 227 2878 2704 3192 -245 177 340 C ATOM 1529 CD GLU A 227 -45.206 -13.525 84.385 1.00 45.64 C ANISOU 1529 CD GLU A 227 5760 5523 6060 -247 178 363 C ATOM 1530 OE1 GLU A 227 -44.006 -13.843 84.217 1.00 44.01 O ANISOU 1530 OE1 GLU A 227 5564 5294 5864 -225 168 366 O ATOM 1531 OE2 GLU A 227 -45.983 -14.150 85.140 1.00 36.70 O ANISOU 1531 OE2 GLU A 227 4636 4383 4927 -270 188 378 O ATOM 1532 N LYS A 228 -44.968 -8.618 82.952 1.00 9.91 N ANISOU 1532 N LYS A 228 1168 1113 1484 -194 160 315 N ATOM 1533 CA LYS A 228 -45.262 -7.431 83.758 1.00 9.28 C ANISOU 1533 CA LYS A 228 1079 1062 1384 -188 162 322 C ATOM 1534 C LYS A 228 -45.996 -6.365 82.916 1.00 12.16 C ANISOU 1534 C LYS A 228 1421 1456 1743 -187 162 303 C ATOM 1535 O LYS A 228 -46.948 -5.751 83.398 1.00 9.70 O ANISOU 1535 O LYS A 228 1098 1166 1422 -195 171 304 O ATOM 1536 CB LYS A 228 -43.973 -6.858 84.371 1.00 10.84 C ANISOU 1536 CB LYS A 228 1287 1258 1573 -165 151 334 C ATOM 1537 CG LYS A 228 -44.220 -5.767 85.425 1.00 15.55 C ANISOU 1537 CG LYS A 228 1882 1879 2147 -161 154 343 C ATOM 1538 CD LYS A 228 -43.005 -5.573 86.338 1.00 20.52 C ANISOU 1538 CD LYS A 228 2528 2502 2768 -146 143 360 C ATOM 1539 CE LYS A 228 -42.781 -6.767 87.252 1.00 37.48 C ANISOU 1539 CE LYS A 228 4697 4627 4917 -155 143 384 C ATOM 1540 NZ LYS A 228 -41.630 -6.558 88.164 1.00 50.76 N ANISOU 1540 NZ LYS A 228 6394 6304 6589 -140 128 402 N ATOM 1541 N CYS A 229 -45.579 -6.190 81.639 1.00 9.77 N ANISOU 1541 N CYS A 229 1112 1152 1448 -178 154 285 N ATOM 1542 CA CYS A 229 -46.245 -5.255 80.703 1.00 9.69 C ANISOU 1542 CA CYS A 229 1082 1167 1433 -177 151 267 C ATOM 1543 C CYS A 229 -47.759 -5.546 80.609 1.00 14.89 C ANISOU 1543 C CYS A 229 1726 1838 2096 -201 158 262 C ATOM 1544 O CYS A 229 -48.580 -4.652 80.840 1.00 13.94 O ANISOU 1544 O CYS A 229 1588 1742 1967 -201 162 261 O ATOM 1545 CB CYS A 229 -45.579 -5.303 79.324 1.00 9.50 C ANISOU 1545 CB CYS A 229 1058 1136 1415 -167 142 250 C ATOM 1546 SG CYS A 229 -46.654 -4.784 77.956 1.00 13.16 S ANISOU 1546 SG CYS A 229 1502 1622 1876 -177 137 228 S ATOM 1547 N ILE A 230 -48.115 -6.807 80.318 1.00 13.09 N ANISOU 1547 N ILE A 230 1504 1590 1881 -221 161 259 N ATOM 1548 CA ILE A 230 -49.506 -7.232 80.160 1.00 13.04 C ANISOU 1548 CA ILE A 230 1482 1592 1882 -247 167 254 C ATOM 1549 C ILE A 230 -50.276 -7.200 81.501 1.00 18.12 C ANISOU 1549 C ILE A 230 2121 2244 2521 -259 182 272 C ATOM 1550 O ILE A 230 -51.416 -6.741 81.537 1.00 18.42 O ANISOU 1550 O ILE A 230 2136 2305 2558 -269 188 269 O ATOM 1551 CB ILE A 230 -49.568 -8.627 79.474 1.00 16.05 C ANISOU 1551 CB ILE A 230 1875 1945 2279 -267 165 245 C ATOM 1552 CG1 ILE A 230 -48.962 -8.560 78.046 1.00 15.83 C ANISOU 1552 CG1 ILE A 230 1850 1912 2251 -257 152 224 C ATOM 1553 CG2 ILE A 230 -51.011 -9.171 79.447 1.00 16.58 C ANISOU 1553 CG2 ILE A 230 1926 2019 2356 -298 171 242 C ATOM 1554 CD1 ILE A 230 -48.643 -9.930 77.418 1.00 22.56 C ANISOU 1554 CD1 ILE A 230 2722 2732 3119 -269 151 214 C ATOM 1555 N ALA A 231 -49.630 -7.641 82.604 1.00 15.17 N ANISOU 1555 N ALA A 231 1769 1853 2143 -256 189 291 N ATOM 1556 CA ALA A 231 -50.266 -7.645 83.931 1.00 15.68 C ANISOU 1556 CA ALA A 231 1834 1925 2198 -267 205 309 C ATOM 1557 C ALA A 231 -50.586 -6.217 84.406 1.00 19.33 C ANISOU 1557 C ALA A 231 2282 2419 2644 -253 210 309 C ATOM 1558 O ALA A 231 -51.676 -5.973 84.924 1.00 18.91 O ANISOU 1558 O ALA A 231 2213 2383 2588 -265 226 312 O ATOM 1559 CB ALA A 231 -49.371 -8.345 84.941 1.00 16.60 C ANISOU 1559 CB ALA A 231 1979 2016 2310 -264 207 331 C ATOM 1560 N GLU A 232 -49.647 -5.269 84.200 1.00 15.44 N ANISOU 1560 N GLU A 232 1792 1932 2142 -227 199 305 N ATOM 1561 CA GLU A 232 -49.857 -3.875 84.604 1.00 15.18 C ANISOU 1561 CA GLU A 232 1748 1926 2094 -212 203 303 C ATOM 1562 C GLU A 232 -50.849 -3.155 83.677 1.00 19.22 C ANISOU 1562 C GLU A 232 2230 2461 2613 -212 202 286 C ATOM 1563 O GLU A 232 -51.649 -2.347 84.148 1.00 19.71 O ANISOU 1563 O GLU A 232 2276 2543 2669 -210 213 286 O ATOM 1564 CB GLU A 232 -48.525 -3.114 84.679 1.00 16.20 C ANISOU 1564 CB GLU A 232 1891 2052 2213 -186 190 304 C ATOM 1565 CG GLU A 232 -47.599 -3.604 85.792 1.00 25.19 C ANISOU 1565 CG GLU A 232 3056 3173 3342 -184 189 323 C ATOM 1566 CD GLU A 232 -48.116 -3.404 87.209 1.00 45.00 C ANISOU 1566 CD GLU A 232 5574 5692 5833 -191 205 337 C ATOM 1567 OE1 GLU A 232 -49.016 -2.555 87.403 1.00 42.22 O ANISOU 1567 OE1 GLU A 232 5206 5363 5474 -192 217 330 O ATOM 1568 OE2 GLU A 232 -47.556 -4.032 88.136 1.00 41.15 O ANISOU 1568 OE2 GLU A 232 5109 5189 5337 -194 204 355 O ATOM 1569 N ALA A 233 -50.832 -3.488 82.369 1.00 15.30 N ANISOU 1569 N ALA A 233 1726 1959 2128 -215 188 272 N ATOM 1570 CA ALA A 233 -51.774 -2.904 81.406 1.00 14.70 C ANISOU 1570 CA ALA A 233 1623 1904 2059 -217 183 257 C ATOM 1571 C ALA A 233 -53.194 -3.408 81.655 1.00 20.12 C ANISOU 1571 C ALA A 233 2289 2601 2756 -242 195 259 C ATOM 1572 O ALA A 233 -54.143 -2.633 81.555 1.00 20.94 O ANISOU 1572 O ALA A 233 2365 2728 2862 -240 199 254 O ATOM 1573 CB ALA A 233 -51.346 -3.227 79.989 1.00 15.12 C ANISOU 1573 CB ALA A 233 1677 1948 2118 -216 165 243 C ATOM 1574 N ASN A 234 -53.342 -4.718 82.010 1.00 16.69 N ANISOU 1574 N ASN A 234 1865 2146 2329 -265 203 266 N ATOM 1575 CA ASN A 234 -54.656 -5.293 82.353 1.00 16.80 C ANISOU 1575 CA ASN A 234 1861 2168 2356 -292 217 269 C ATOM 1576 C ASN A 234 -55.226 -4.636 83.607 1.00 19.83 C ANISOU 1576 C ASN A 234 2235 2568 2730 -289 239 281 C ATOM 1577 O ASN A 234 -56.419 -4.361 83.668 1.00 18.08 O ANISOU 1577 O ASN A 234 1985 2368 2517 -300 250 278 O ATOM 1578 CB ASN A 234 -54.559 -6.818 82.546 1.00 18.84 C ANISOU 1578 CB ASN A 234 2138 2397 2624 -317 221 276 C ATOM 1579 CG ASN A 234 -54.632 -7.605 81.255 1.00 32.16 C ANISOU 1579 CG ASN A 234 3823 4070 4325 -331 204 260 C ATOM 1580 OD1 ASN A 234 -55.397 -7.280 80.341 1.00 20.48 O ANISOU 1580 OD1 ASN A 234 2319 2609 2853 -337 194 245 O ATOM 1581 ND2 ASN A 234 -53.954 -8.740 81.220 1.00 22.94 N ANISOU 1581 ND2 ASN A 234 2683 2871 3164 -340 202 263 N ATOM 1582 N ALA A 235 -54.363 -4.361 84.604 1.00 17.38 N ANISOU 1582 N ALA A 235 1951 2252 2402 -275 246 293 N ATOM 1583 CA ALA A 235 -54.785 -3.685 85.831 1.00 17.75 C ANISOU 1583 CA ALA A 235 1995 2315 2436 -271 268 303 C ATOM 1584 C ALA A 235 -55.219 -2.244 85.535 1.00 22.45 C ANISOU 1584 C ALA A 235 2566 2936 3029 -250 267 291 C ATOM 1585 O ALA A 235 -56.175 -1.753 86.136 1.00 23.19 O ANISOU 1585 O ALA A 235 2640 3048 3121 -253 288 293 O ATOM 1586 CB ALA A 235 -53.653 -3.694 86.849 1.00 18.35 C ANISOU 1586 CB ALA A 235 2106 2376 2491 -259 269 317 C ATOM 1587 N ALA A 236 -54.546 -1.585 84.566 1.00 18.23 N ANISOU 1587 N ALA A 236 2031 2403 2494 -230 245 280 N ATOM 1588 CA ALA A 236 -54.875 -0.216 84.176 1.00 17.96 C ANISOU 1588 CA ALA A 236 1976 2390 2458 -209 242 270 C ATOM 1589 C ALA A 236 -56.196 -0.156 83.395 1.00 22.63 C ANISOU 1589 C ALA A 236 2530 3000 3070 -219 241 261 C ATOM 1590 O ALA A 236 -57.011 0.726 83.641 1.00 22.43 O ANISOU 1590 O ALA A 236 2480 2994 3047 -211 252 259 O ATOM 1591 CB ALA A 236 -53.743 0.380 83.342 1.00 18.09 C ANISOU 1591 CB ALA A 236 2005 2400 2469 -188 219 263 C ATOM 1592 N ILE A 237 -56.406 -1.101 82.460 1.00 19.80 N ANISOU 1592 N ILE A 237 2165 2633 2724 -238 227 256 N ATOM 1593 CA ILE A 237 -57.629 -1.139 81.642 1.00 19.74 C ANISOU 1593 CA ILE A 237 2122 2643 2736 -251 221 247 C ATOM 1594 C ILE A 237 -58.853 -1.620 82.468 1.00 24.11 C ANISOU 1594 C ILE A 237 2653 3206 3301 -274 245 255 C ATOM 1595 O ILE A 237 -59.971 -1.161 82.231 1.00 23.54 O ANISOU 1595 O ILE A 237 2545 3156 3244 -276 248 250 O ATOM 1596 CB ILE A 237 -57.409 -2.004 80.347 1.00 23.04 C ANISOU 1596 CB ILE A 237 2544 3049 3162 -265 196 237 C ATOM 1597 CG1 ILE A 237 -56.209 -1.458 79.505 1.00 22.56 C ANISOU 1597 CG1 ILE A 237 2503 2980 3088 -242 176 230 C ATOM 1598 CG2 ILE A 237 -58.705 -2.079 79.495 1.00 24.45 C ANISOU 1598 CG2 ILE A 237 2685 3247 3359 -281 186 228 C ATOM 1599 CD1 ILE A 237 -55.760 -2.374 78.373 1.00 25.69 C ANISOU 1599 CD1 ILE A 237 2913 3360 3488 -255 157 220 C ATOM 1600 N SER A 238 -58.624 -2.505 83.461 1.00 21.42 N ANISOU 1600 N SER A 238 2334 2849 2955 -290 263 267 N ATOM 1601 CA SER A 238 -59.714 -3.066 84.275 1.00 22.23 C ANISOU 1601 CA SER A 238 2420 2959 3068 -315 289 275 C ATOM 1602 C SER A 238 -60.053 -2.181 85.490 1.00 27.35 C ANISOU 1602 C SER A 238 3063 3623 3704 -301 318 282 C ATOM 1603 O SER A 238 -61.086 -2.395 86.135 1.00 27.82 O ANISOU 1603 O SER A 238 3102 3694 3773 -318 343 288 O ATOM 1604 CB SER A 238 -59.365 -4.479 84.738 1.00 25.77 C ANISOU 1604 CB SER A 238 2895 3380 3516 -341 296 286 C ATOM 1605 OG SER A 238 -59.084 -5.327 83.636 1.00 34.69 O ANISOU 1605 OG SER A 238 4030 4493 4656 -353 272 277 O ATOM 1606 N SER A 239 -59.174 -1.200 85.815 1.00 23.34 N ANISOU 1606 N SER A 239 2576 3115 3177 -272 315 281 N ATOM 1607 CA SER A 239 -59.370 -0.324 86.983 1.00 22.72 C ANISOU 1607 CA SER A 239 2500 3049 3084 -258 342 286 C ATOM 1608 C SER A 239 -60.722 0.421 86.937 1.00 27.57 C ANISOU 1608 C SER A 239 3070 3691 3716 -254 358 279 C ATOM 1609 O SER A 239 -61.064 1.033 85.919 1.00 26.78 O ANISOU 1609 O SER A 239 2942 3602 3630 -242 340 268 O ATOM 1610 CB SER A 239 -58.227 0.675 87.103 1.00 24.07 C ANISOU 1610 CB SER A 239 2696 3215 3233 -228 331 282 C ATOM 1611 OG SER A 239 -58.411 1.525 88.222 1.00 28.69 O ANISOU 1611 OG SER A 239 3286 3812 3804 -216 356 284 O ATOM 1612 N PRO A 240 -61.471 0.445 88.073 1.00 24.73 N ANISOU 1612 N PRO A 240 2702 3341 3352 -263 394 285 N ATOM 1613 CA PRO A 240 -62.750 1.183 88.090 1.00 24.68 C ANISOU 1613 CA PRO A 240 2651 3360 3365 -257 413 279 C ATOM 1614 C PRO A 240 -62.550 2.705 88.054 1.00 28.33 C ANISOU 1614 C PRO A 240 3110 3832 3820 -220 411 269 C ATOM 1615 O PRO A 240 -63.502 3.448 87.794 1.00 27.85 O ANISOU 1615 O PRO A 240 3011 3792 3780 -208 419 262 O ATOM 1616 CB PRO A 240 -63.398 0.731 89.398 1.00 26.73 C ANISOU 1616 CB PRO A 240 2912 3625 3618 -276 455 289 C ATOM 1617 CG PRO A 240 -62.265 0.354 90.272 1.00 31.26 C ANISOU 1617 CG PRO A 240 3538 4178 4159 -278 458 300 C ATOM 1618 CD PRO A 240 -61.199 -0.208 89.372 1.00 26.50 C ANISOU 1618 CD PRO A 240 2959 3555 3556 -278 419 300 C ATOM 1619 N ALA A 241 -61.302 3.171 88.307 1.00 24.49 N ANISOU 1619 N ALA A 241 2663 3332 3308 -202 400 268 N ATOM 1620 CA ALA A 241 -60.965 4.599 88.278 1.00 24.27 C ANISOU 1620 CA ALA A 241 2639 3310 3274 -168 397 259 C ATOM 1621 C ALA A 241 -61.056 5.166 86.852 1.00 26.99 C ANISOU 1621 C ALA A 241 2958 3659 3637 -153 366 250 C ATOM 1622 O ALA A 241 -61.297 6.365 86.673 1.00 26.22 O ANISOU 1622 O ALA A 241 2847 3571 3546 -127 366 243 O ATOM 1623 CB ALA A 241 -59.567 4.814 88.835 1.00 25.02 C ANISOU 1623 CB ALA A 241 2781 3386 3337 -158 389 261 C ATOM 1624 N GLY A 242 -60.853 4.299 85.856 1.00 22.03 N ANISOU 1624 N GLY A 242 2328 3024 3019 -169 339 252 N ATOM 1625 CA GLY A 242 -60.929 4.683 84.453 1.00 20.90 C ANISOU 1625 CA GLY A 242 2164 2886 2891 -158 307 245 C ATOM 1626 C GLY A 242 -59.655 5.310 83.933 1.00 22.13 C ANISOU 1626 C GLY A 242 2349 3028 3030 -137 284 241 C ATOM 1627 O GLY A 242 -58.701 5.501 84.685 1.00 19.97 O ANISOU 1627 O GLY A 242 2110 2743 2736 -130 291 244 O ATOM 1628 N LEU A 243 -59.632 5.631 82.630 1.00 18.99 N ANISOU 1628 N LEU A 243 1938 2634 2642 -129 255 236 N ATOM 1629 CA LEU A 243 -58.473 6.260 81.980 1.00 18.72 C ANISOU 1629 CA LEU A 243 1929 2589 2595 -110 233 233 C ATOM 1630 C LEU A 243 -58.882 7.618 81.384 1.00 22.53 C ANISOU 1630 C LEU A 243 2391 3084 3087 -83 224 229 C ATOM 1631 O LEU A 243 -60.056 7.992 81.454 1.00 22.70 O ANISOU 1631 O LEU A 243 2377 3122 3126 -79 233 228 O ATOM 1632 CB LEU A 243 -57.937 5.337 80.853 1.00 18.65 C ANISOU 1632 CB LEU A 243 1930 2571 2586 -125 206 231 C ATOM 1633 CG LEU A 243 -57.516 3.925 81.278 1.00 23.35 C ANISOU 1633 CG LEU A 243 2546 3150 3176 -151 212 235 C ATOM 1634 CD1 LEU A 243 -57.634 2.954 80.125 1.00 23.60 C ANISOU 1634 CD1 LEU A 243 2573 3178 3217 -170 190 231 C ATOM 1635 CD2 LEU A 243 -56.117 3.919 81.832 1.00 25.52 C ANISOU 1635 CD2 LEU A 243 2859 3405 3430 -142 213 239 C ATOM 1636 N ILE A 244 -57.935 8.317 80.720 1.00 18.58 N ANISOU 1636 N ILE A 244 1909 2575 2576 -66 204 227 N ATOM 1637 CA ILE A 244 -58.267 9.542 79.983 1.00 18.39 C ANISOU 1637 CA ILE A 244 1868 2560 2561 -41 191 225 C ATOM 1638 C ILE A 244 -58.989 9.156 78.677 1.00 23.29 C ANISOU 1638 C ILE A 244 2461 3192 3195 -51 166 225 C ATOM 1639 O ILE A 244 -58.338 8.851 77.668 1.00 22.59 O ANISOU 1639 O ILE A 244 2387 3098 3099 -56 142 223 O ATOM 1640 CB ILE A 244 -56.999 10.427 79.742 1.00 21.08 C ANISOU 1640 CB ILE A 244 2239 2885 2885 -22 180 224 C ATOM 1641 CG1 ILE A 244 -56.362 10.860 81.103 1.00 21.26 C ANISOU 1641 CG1 ILE A 244 2287 2898 2893 -14 203 224 C ATOM 1642 CG2 ILE A 244 -57.337 11.656 78.867 1.00 21.84 C ANISOU 1642 CG2 ILE A 244 2319 2988 2990 2 164 224 C ATOM 1643 CD1 ILE A 244 -55.024 11.657 80.976 1.00 27.68 C ANISOU 1643 CD1 ILE A 244 3131 3695 3690 1 192 223 C ATOM 1644 N SER A 245 -60.324 8.995 78.762 1.00 21.42 N ANISOU 1644 N SER A 245 2185 2973 2979 -57 173 225 N ATOM 1645 CA SER A 245 -61.139 8.435 77.680 1.00 21.86 C ANISOU 1645 CA SER A 245 2214 3043 3051 -73 150 225 C ATOM 1646 C SER A 245 -61.726 9.506 76.759 1.00 25.92 C ANISOU 1646 C SER A 245 2701 3569 3576 -50 128 227 C ATOM 1647 O SER A 245 -62.222 9.177 75.680 1.00 25.74 O ANISOU 1647 O SER A 245 2661 3559 3562 -60 102 227 O ATOM 1648 CB SER A 245 -62.252 7.567 78.254 1.00 25.87 C ANISOU 1648 CB SER A 245 2692 3562 3577 -96 167 225 C ATOM 1649 OG SER A 245 -63.011 8.287 79.213 1.00 35.58 O ANISOU 1649 OG SER A 245 3898 4801 4819 -81 195 227 O ATOM 1650 N ASP A 246 -61.711 10.779 77.193 1.00 22.92 N ANISOU 1650 N ASP A 246 2320 3189 3199 -20 140 229 N ATOM 1651 CA ASP A 246 -62.214 11.880 76.359 1.00 22.69 C ANISOU 1651 CA ASP A 246 2269 3170 3182 4 120 233 C ATOM 1652 C ASP A 246 -61.421 13.175 76.593 1.00 24.87 C ANISOU 1652 C ASP A 246 2570 3431 3447 34 125 234 C ATOM 1653 O ASP A 246 -60.649 13.262 77.551 1.00 24.28 O ANISOU 1653 O ASP A 246 2524 3342 3359 36 148 231 O ATOM 1654 CB ASP A 246 -63.740 12.103 76.581 1.00 25.05 C ANISOU 1654 CB ASP A 246 2516 3489 3512 9 128 236 C ATOM 1655 CG ASP A 246 -64.092 12.838 77.865 1.00 35.62 C ANISOU 1655 CG ASP A 246 3847 4826 4860 29 166 234 C ATOM 1656 OD1 ASP A 246 -63.421 12.599 78.887 1.00 36.23 O ANISOU 1656 OD1 ASP A 246 3954 4892 4922 23 192 230 O ATOM 1657 OD2 ASP A 246 -65.091 13.588 77.863 1.00 41.18 O ANISOU 1657 OD2 ASP A 246 4515 5543 5590 49 169 237 O ATOM 1658 N LYS A 247 -61.620 14.190 75.711 1.00 20.50 N ANISOU 1658 N LYS A 247 2006 2881 2901 57 104 240 N ATOM 1659 CA LYS A 247 -60.884 15.470 75.767 1.00 19.08 C ANISOU 1659 CA LYS A 247 1850 2686 2714 85 105 242 C ATOM 1660 C LYS A 247 -61.048 16.206 77.108 1.00 20.47 C ANISOU 1660 C LYS A 247 2026 2855 2897 103 140 237 C ATOM 1661 O LYS A 247 -60.178 16.990 77.485 1.00 19.45 O ANISOU 1661 O LYS A 247 1927 2708 2755 118 148 235 O ATOM 1662 CB LYS A 247 -61.285 16.383 74.588 1.00 21.53 C ANISOU 1662 CB LYS A 247 2144 3002 3033 106 76 252 C ATOM 1663 CG LYS A 247 -62.787 16.622 74.475 1.00 32.78 C ANISOU 1663 CG LYS A 247 3519 4447 4489 116 73 256 C ATOM 1664 CD LYS A 247 -63.137 17.397 73.213 1.00 40.63 C ANISOU 1664 CD LYS A 247 4500 5447 5491 134 38 268 C ATOM 1665 CE LYS A 247 -64.626 17.587 73.066 1.00 48.47 C ANISOU 1665 CE LYS A 247 5439 6461 6517 144 31 274 C ATOM 1666 NZ LYS A 247 -64.967 18.292 71.804 1.00 57.39 N ANISOU 1666 NZ LYS A 247 6556 7597 7652 161 -7 288 N ATOM 1667 N ALA A 248 -62.157 15.951 77.824 1.00 16.60 N ANISOU 1667 N ALA A 248 1504 2379 2426 101 162 235 N ATOM 1668 CA ALA A 248 -62.414 16.590 79.118 1.00 15.81 C ANISOU 1668 CA ALA A 248 1403 2273 2331 117 199 229 C ATOM 1669 C ALA A 248 -61.443 16.072 80.212 1.00 18.27 C ANISOU 1669 C ALA A 248 1754 2572 2617 101 222 221 C ATOM 1670 O ALA A 248 -61.229 16.753 81.220 1.00 18.30 O ANISOU 1670 O ALA A 248 1774 2565 2615 115 247 215 O ATOM 1671 CB ALA A 248 -63.853 16.349 79.540 1.00 16.69 C ANISOU 1671 CB ALA A 248 1467 2404 2470 116 217 228 C ATOM 1672 N ASP A 249 -60.847 14.883 79.994 1.00 12.97 N ANISOU 1672 N ASP A 249 1100 1899 1931 73 211 223 N ATOM 1673 CA ASP A 249 -59.935 14.271 80.967 1.00 12.75 C ANISOU 1673 CA ASP A 249 1107 1859 1878 57 228 219 C ATOM 1674 C ASP A 249 -58.457 14.622 80.677 1.00 17.18 C ANISOU 1674 C ASP A 249 1709 2401 2418 61 212 219 C ATOM 1675 O ASP A 249 -57.587 14.340 81.503 1.00 17.28 O ANISOU 1675 O ASP A 249 1753 2402 2411 53 223 216 O ATOM 1676 CB ASP A 249 -60.121 12.743 80.990 1.00 14.04 C ANISOU 1676 CB ASP A 249 1265 2029 2041 24 228 221 C ATOM 1677 CG ASP A 249 -61.537 12.295 81.311 1.00 18.75 C ANISOU 1677 CG ASP A 249 1821 2644 2660 14 245 222 C ATOM 1678 OD1 ASP A 249 -62.244 13.031 82.043 1.00 18.02 O ANISOU 1678 OD1 ASP A 249 1711 2558 2578 31 270 219 O ATOM 1679 OD2 ASP A 249 -61.912 11.175 80.898 1.00 18.44 O ANISOU 1679 OD2 ASP A 249 1767 2612 2626 -11 235 224 O ATOM 1680 N ASN A 250 -58.177 15.215 79.491 1.00 14.06 N ANISOU 1680 N ASN A 250 1313 2003 2025 73 185 223 N ATOM 1681 CA ASN A 250 -56.801 15.531 79.058 1.00 13.33 C ANISOU 1681 CA ASN A 250 1256 1894 1914 76 169 224 C ATOM 1682 C ASN A 250 -56.017 16.303 80.112 1.00 18.24 C ANISOU 1682 C ASN A 250 1907 2500 2524 88 187 219 C ATOM 1683 O ASN A 250 -56.547 17.232 80.715 1.00 19.31 O ANISOU 1683 O ASN A 250 2035 2635 2667 106 204 215 O ATOM 1684 CB ASN A 250 -56.812 16.298 77.738 1.00 12.17 C ANISOU 1684 CB ASN A 250 1102 1747 1773 92 142 230 C ATOM 1685 CG ASN A 250 -57.220 15.466 76.547 1.00 28.87 C ANISOU 1685 CG ASN A 250 3200 3876 3892 76 118 234 C ATOM 1686 OD1 ASN A 250 -57.436 14.253 76.644 1.00 22.14 O ANISOU 1686 OD1 ASN A 250 2343 3031 3040 53 120 232 O ATOM 1687 ND2 ASN A 250 -57.275 16.090 75.385 1.00 19.60 N ANISOU 1687 ND2 ASN A 250 2022 2705 2721 88 94 241 N ATOM 1688 N ALA A 251 -54.733 15.936 80.314 1.00 14.10 N ANISOU 1688 N ALA A 251 1415 1963 1980 76 183 218 N ATOM 1689 CA ALA A 251 -53.876 16.614 81.281 1.00 13.48 C ANISOU 1689 CA ALA A 251 1365 1869 1887 84 195 213 C ATOM 1690 C ALA A 251 -53.067 17.722 80.609 1.00 16.96 C ANISOU 1690 C ALA A 251 1822 2297 2327 100 179 215 C ATOM 1691 O ALA A 251 -52.337 17.464 79.645 1.00 15.58 O ANISOU 1691 O ALA A 251 1654 2118 2147 94 159 220 O ATOM 1692 CB ALA A 251 -52.944 15.614 81.946 1.00 13.91 C ANISOU 1692 CB ALA A 251 1444 1918 1924 63 198 213 C ATOM 1693 N TYR A 252 -53.239 18.966 81.078 1.00 14.17 N ANISOU 1693 N TYR A 252 1472 1935 1977 120 190 210 N ATOM 1694 CA TYR A 252 -52.510 20.113 80.546 1.00 13.43 C ANISOU 1694 CA TYR A 252 1394 1826 1883 134 178 211 C ATOM 1695 C TYR A 252 -51.760 20.829 81.658 1.00 15.40 C ANISOU 1695 C TYR A 252 1672 2059 2121 138 191 203 C ATOM 1696 O TYR A 252 -52.202 20.814 82.809 1.00 15.28 O ANISOU 1696 O TYR A 252 1658 2045 2101 138 214 194 O ATOM 1697 CB TYR A 252 -53.476 21.108 79.865 1.00 15.08 C ANISOU 1697 CB TYR A 252 1580 2037 2112 158 174 215 C ATOM 1698 CG TYR A 252 -54.358 20.498 78.801 1.00 16.77 C ANISOU 1698 CG TYR A 252 1764 2269 2339 155 158 224 C ATOM 1699 CD1 TYR A 252 -53.874 20.267 77.516 1.00 18.79 C ANISOU 1699 CD1 TYR A 252 2023 2526 2591 149 133 233 C ATOM 1700 CD2 TYR A 252 -55.722 20.319 79.019 1.00 17.67 C ANISOU 1700 CD2 TYR A 252 1845 2398 2470 161 169 223 C ATOM 1701 CE1 TYR A 252 -54.703 19.786 76.504 1.00 19.01 C ANISOU 1701 CE1 TYR A 252 2025 2570 2627 146 116 240 C ATOM 1702 CE2 TYR A 252 -56.563 19.853 78.010 1.00 18.23 C ANISOU 1702 CE2 TYR A 252 1886 2486 2554 158 151 231 C ATOM 1703 CZ TYR A 252 -56.047 19.580 76.756 1.00 23.21 C ANISOU 1703 CZ TYR A 252 2523 3118 3177 150 123 239 C ATOM 1704 OH TYR A 252 -56.867 19.108 75.764 1.00 23.04 O ANISOU 1704 OH TYR A 252 2475 3114 3165 146 104 246 O HETATM 1705 N MSE A 253 -50.681 21.538 81.306 1.00 10.13 N ANISOU 1705 N MSE A 253 1026 1376 1448 141 179 204 N HETATM 1706 CA MSE A 253 -50.004 22.424 82.247 1.00 8.95 C ANISOU 1706 CA MSE A 253 903 1208 1288 146 188 195 C HETATM 1707 C MSE A 253 -49.991 23.853 81.692 1.00 15.26 C ANISOU 1707 C MSE A 253 1706 1992 2100 166 183 196 C HETATM 1708 O MSE A 253 -49.255 24.147 80.746 1.00 15.11 O ANISOU 1708 O MSE A 253 1695 1966 2083 165 165 204 O HETATM 1709 CB MSE A 253 -48.574 21.938 82.539 1.00 9.53 C ANISOU 1709 CB MSE A 253 1002 1275 1345 127 178 195 C HETATM 1710 CG MSE A 253 -47.852 22.779 83.605 1.00 14.47 C ANISOU 1710 CG MSE A 253 1655 1884 1959 127 186 185 C HETATM 1711 SE MSE A 253 -48.693 22.669 85.382 0.75 20.04 SE ANISOU 1711 SE MSE A 253 2368 2595 2652 127 217 170 SE HETATM 1712 CE MSE A 253 -48.225 20.911 85.816 1.00 16.90 C ANISOU 1712 CE MSE A 253 1973 2212 2237 100 212 177 C ATOM 1713 N PRO A 254 -50.895 24.727 82.177 1.00 13.42 N ANISOU 1713 N PRO A 254 1467 1755 1879 186 200 188 N ATOM 1714 CA PRO A 254 -50.937 26.087 81.639 1.00 13.59 C ANISOU 1714 CA PRO A 254 1492 1758 1914 207 195 190 C ATOM 1715 C PRO A 254 -49.748 26.929 82.105 1.00 17.61 C ANISOU 1715 C PRO A 254 2036 2244 2413 204 194 183 C ATOM 1716 O PRO A 254 -49.346 26.858 83.267 1.00 16.55 O ANISOU 1716 O PRO A 254 1920 2104 2263 194 207 170 O ATOM 1717 CB PRO A 254 -52.266 26.635 82.166 1.00 15.30 C ANISOU 1717 CB PRO A 254 1690 1976 2147 229 217 182 C ATOM 1718 CG PRO A 254 -52.504 25.902 83.420 1.00 19.72 C ANISOU 1718 CG PRO A 254 2253 2547 2693 217 239 170 C ATOM 1719 CD PRO A 254 -51.884 24.535 83.261 1.00 15.05 C ANISOU 1719 CD PRO A 254 1663 1970 2086 190 227 177 C ATOM 1720 N PRO A 255 -49.136 27.716 81.199 1.00 15.36 N ANISOU 1720 N PRO A 255 1759 1943 2134 209 178 192 N ATOM 1721 CA PRO A 255 -48.055 28.603 81.637 1.00 15.02 C ANISOU 1721 CA PRO A 255 1747 1876 2084 205 177 185 C ATOM 1722 C PRO A 255 -48.612 29.837 82.353 1.00 19.06 C ANISOU 1722 C PRO A 255 2268 2367 2605 226 195 172 C ATOM 1723 O PRO A 255 -49.809 30.118 82.249 1.00 18.76 O ANISOU 1723 O PRO A 255 2210 2333 2583 247 205 172 O ATOM 1724 CB PRO A 255 -47.359 28.972 80.332 1.00 16.21 C ANISOU 1724 CB PRO A 255 1901 2018 2240 204 156 201 C ATOM 1725 CG PRO A 255 -48.437 28.936 79.306 1.00 20.77 C ANISOU 1725 CG PRO A 255 2452 2607 2833 220 150 214 C ATOM 1726 CD PRO A 255 -49.488 27.940 79.780 1.00 16.69 C ANISOU 1726 CD PRO A 255 1911 2114 2317 220 161 209 C ATOM 1727 N LYS A 256 -47.751 30.569 83.089 1.00 15.82 N ANISOU 1727 N LYS A 256 1889 1936 2187 219 198 159 N ATOM 1728 CA LYS A 256 -48.172 31.794 83.778 1.00 15.50 C ANISOU 1728 CA LYS A 256 1863 1873 2155 238 216 144 C ATOM 1729 C LYS A 256 -48.732 32.809 82.799 1.00 19.69 C ANISOU 1729 C LYS A 256 2384 2388 2711 263 211 155 C ATOM 1730 O LYS A 256 -49.808 33.366 83.039 1.00 18.81 O ANISOU 1730 O LYS A 256 2262 2271 2615 287 228 149 O ATOM 1731 CB LYS A 256 -47.007 32.410 84.564 1.00 17.48 C ANISOU 1731 CB LYS A 256 2150 2102 2391 222 214 130 C ATOM 1732 CG LYS A 256 -46.740 31.736 85.898 1.00 20.00 C ANISOU 1732 CG LYS A 256 2483 2431 2684 205 225 114 C ATOM 1733 CD LYS A 256 -45.676 32.490 86.685 1.00 19.44 C ANISOU 1733 CD LYS A 256 2448 2337 2601 191 222 99 C ATOM 1734 CE LYS A 256 -45.474 31.917 88.052 1.00 25.79 C ANISOU 1734 CE LYS A 256 3269 3151 3378 174 231 83 C ATOM 1735 NZ LYS A 256 -44.415 32.641 88.795 1.00 34.22 N ANISOU 1735 NZ LYS A 256 4372 4198 4431 159 224 69 N ATOM 1736 N ALA A 257 -47.999 33.054 81.664 1.00 16.69 N ANISOU 1736 N ALA A 257 2007 2000 2335 258 189 173 N ATOM 1737 CA ALA A 257 -48.382 34.061 80.655 1.00 16.86 C ANISOU 1737 CA ALA A 257 2024 2003 2377 280 181 187 C ATOM 1738 C ALA A 257 -48.759 35.404 81.322 1.00 21.16 C ANISOU 1738 C ALA A 257 2585 2517 2937 301 199 172 C ATOM 1739 O ALA A 257 -49.760 36.024 80.950 1.00 20.32 O ANISOU 1739 O ALA A 257 2464 2404 2852 329 203 178 O ATOM 1740 CB ALA A 257 -49.540 33.542 79.801 1.00 17.70 C ANISOU 1740 CB ALA A 257 2096 2133 2497 295 176 202 C ATOM 1741 N ASP A 258 -47.950 35.840 82.324 1.00 18.39 N ANISOU 1741 N ASP A 258 2265 2148 2573 288 207 153 N ATOM 1742 CA ASP A 258 -48.223 37.055 83.094 1.00 18.94 C ANISOU 1742 CA ASP A 258 2356 2187 2654 304 226 135 C ATOM 1743 C ASP A 258 -47.168 38.153 82.833 1.00 23.70 C ANISOU 1743 C ASP A 258 2989 2754 3260 297 215 136 C ATOM 1744 O ASP A 258 -47.131 39.159 83.548 1.00 23.74 O ANISOU 1744 O ASP A 258 3019 2730 3271 304 228 118 O ATOM 1745 CB ASP A 258 -48.305 36.730 84.608 1.00 20.92 C ANISOU 1745 CB ASP A 258 2620 2443 2885 296 247 107 C ATOM 1746 CG ASP A 258 -47.004 36.185 85.201 1.00 30.67 C ANISOU 1746 CG ASP A 258 3878 3683 4092 261 237 100 C ATOM 1747 OD1 ASP A 258 -46.144 35.712 84.419 1.00 29.98 O ANISOU 1747 OD1 ASP A 258 3786 3604 4001 243 214 117 O ATOM 1748 OD2 ASP A 258 -46.880 36.172 86.444 1.00 37.99 O ANISOU 1748 OD2 ASP A 258 4825 4609 5002 252 251 78 O ATOM 1749 N GLY A 259 -46.323 37.940 81.824 1.00 20.26 N ANISOU 1749 N GLY A 259 2553 2323 2823 281 192 156 N ATOM 1750 CA GLY A 259 -45.276 38.893 81.466 1.00 20.20 C ANISOU 1750 CA GLY A 259 2572 2284 2820 270 181 161 C ATOM 1751 C GLY A 259 -43.914 38.530 82.027 1.00 24.31 C ANISOU 1751 C GLY A 259 3111 2806 3320 235 173 152 C ATOM 1752 O GLY A 259 -42.901 39.116 81.631 1.00 24.08 O ANISOU 1752 O GLY A 259 3098 2756 3293 220 161 158 O ATOM 1753 N SER A 260 -43.876 37.564 82.972 1.00 21.13 N ANISOU 1753 N SER A 260 2705 2427 2897 222 178 137 N ATOM 1754 CA SER A 260 -42.614 37.093 83.555 1.00 20.74 C ANISOU 1754 CA SER A 260 2670 2383 2829 190 168 130 C ATOM 1755 C SER A 260 -41.769 36.388 82.503 1.00 22.47 C ANISOU 1755 C SER A 260 2875 2618 3046 173 148 152 C ATOM 1756 O SER A 260 -42.313 35.695 81.637 1.00 21.94 O ANISOU 1756 O SER A 260 2783 2571 2982 182 145 169 O ATOM 1757 CB SER A 260 -42.883 36.153 84.726 1.00 24.97 C ANISOU 1757 CB SER A 260 3204 2941 3343 182 178 113 C ATOM 1758 OG SER A 260 -43.609 36.808 85.754 1.00 36.37 O ANISOU 1758 OG SER A 260 4664 4371 4785 197 199 90 O ATOM 1759 N TRP A 261 -40.441 36.589 82.549 1.00 17.92 N ANISOU 1759 N TRP A 261 2313 2030 2465 148 136 152 N ATOM 1760 CA TRP A 261 -39.524 35.990 81.580 1.00 17.12 C ANISOU 1760 CA TRP A 261 2200 1942 2364 131 120 172 C ATOM 1761 C TRP A 261 -39.577 34.461 81.639 1.00 20.98 C ANISOU 1761 C TRP A 261 2668 2466 2839 123 116 176 C ATOM 1762 O TRP A 261 -39.476 33.877 82.721 1.00 20.94 O ANISOU 1762 O TRP A 261 2666 2471 2818 114 119 162 O ATOM 1763 CB TRP A 261 -38.079 36.487 81.820 1.00 15.50 C ANISOU 1763 CB TRP A 261 2013 1719 2159 104 109 168 C ATOM 1764 CG TRP A 261 -37.116 36.103 80.730 1.00 15.99 C ANISOU 1764 CG TRP A 261 2062 1789 2225 88 96 189 C ATOM 1765 CD1 TRP A 261 -36.711 36.878 79.684 1.00 18.89 C ANISOU 1765 CD1 TRP A 261 2434 2138 2606 87 93 205 C ATOM 1766 CD2 TRP A 261 -36.474 34.831 80.560 1.00 15.55 C ANISOU 1766 CD2 TRP A 261 1988 1760 2159 73 88 196 C ATOM 1767 NE1 TRP A 261 -35.843 36.173 78.880 1.00 17.95 N ANISOU 1767 NE1 TRP A 261 2300 2035 2485 71 85 221 N ATOM 1768 CE2 TRP A 261 -35.680 34.913 79.396 1.00 18.94 C ANISOU 1768 CE2 TRP A 261 2411 2187 2597 63 82 215 C ATOM 1769 CE3 TRP A 261 -36.477 33.628 81.294 1.00 16.64 C ANISOU 1769 CE3 TRP A 261 2117 1923 2282 67 86 189 C ATOM 1770 CZ2 TRP A 261 -34.903 33.839 78.942 1.00 17.98 C ANISOU 1770 CZ2 TRP A 261 2273 2088 2472 49 75 225 C ATOM 1771 CZ3 TRP A 261 -35.748 32.552 80.815 1.00 17.59 C ANISOU 1771 CZ3 TRP A 261 2220 2064 2400 54 78 200 C ATOM 1772 CH2 TRP A 261 -34.959 32.666 79.664 1.00 18.13 C ANISOU 1772 CH2 TRP A 261 2282 2130 2478 45 73 217 C ATOM 1773 N GLY A 262 -39.717 33.830 80.474 1.00 17.08 N ANISOU 1773 N GLY A 262 2153 1989 2348 127 111 195 N ATOM 1774 CA GLY A 262 -39.700 32.376 80.355 1.00 16.74 C ANISOU 1774 CA GLY A 262 2091 1976 2294 119 107 200 C ATOM 1775 C GLY A 262 -40.849 31.673 81.054 1.00 20.85 C ANISOU 1775 C GLY A 262 2601 2515 2807 131 118 191 C ATOM 1776 O GLY A 262 -40.739 30.492 81.388 1.00 21.53 O ANISOU 1776 O GLY A 262 2677 2622 2882 120 116 190 O ATOM 1777 N GLN A 263 -41.982 32.379 81.250 1.00 15.94 N ANISOU 1777 N GLN A 263 1980 1884 2194 153 130 185 N ATOM 1778 CA GLN A 263 -43.160 31.779 81.891 1.00 15.13 C ANISOU 1778 CA GLN A 263 1864 1798 2086 165 144 176 C ATOM 1779 C GLN A 263 -44.353 31.683 80.928 1.00 18.89 C ANISOU 1779 C GLN A 263 2316 2285 2576 186 146 189 C ATOM 1780 O GLN A 263 -45.494 31.560 81.368 1.00 19.54 O ANISOU 1780 O GLN A 263 2386 2376 2662 201 159 182 O ATOM 1781 CB GLN A 263 -43.538 32.537 83.178 1.00 16.04 C ANISOU 1781 CB GLN A 263 1999 1899 2199 172 160 154 C ATOM 1782 CG GLN A 263 -42.510 32.365 84.314 1.00 21.65 C ANISOU 1782 CG GLN A 263 2731 2605 2889 149 157 140 C ATOM 1783 CD GLN A 263 -42.392 30.922 84.775 1.00 26.58 C ANISOU 1783 CD GLN A 263 3345 3257 3496 134 155 141 C ATOM 1784 OE1 GLN A 263 -43.390 30.208 84.942 1.00 13.65 O ANISOU 1784 OE1 GLN A 263 1691 1637 1856 143 166 141 O ATOM 1785 NE2 GLN A 263 -41.180 30.500 85.078 1.00 19.34 N ANISOU 1785 NE2 GLN A 263 2438 2342 2569 111 140 142 N ATOM 1786 N ASP A 264 -44.074 31.669 79.617 1.00 15.40 N ANISOU 1786 N ASP A 264 1866 1845 2140 186 131 208 N ATOM 1787 CA ASP A 264 -45.105 31.493 78.585 1.00 15.43 C ANISOU 1787 CA ASP A 264 1847 1861 2153 203 127 222 C ATOM 1788 C ASP A 264 -44.996 30.091 78.002 1.00 18.30 C ANISOU 1788 C ASP A 264 2194 2253 2507 189 118 231 C ATOM 1789 O ASP A 264 -44.205 29.284 78.493 1.00 17.35 O ANISOU 1789 O ASP A 264 2078 2140 2373 169 118 225 O ATOM 1790 CB ASP A 264 -44.915 32.538 77.455 1.00 17.39 C ANISOU 1790 CB ASP A 264 2102 2091 2413 213 117 239 C ATOM 1791 CG ASP A 264 -44.923 33.978 77.929 1.00 23.54 C ANISOU 1791 CG ASP A 264 2902 2838 3205 226 125 231 C ATOM 1792 OD1 ASP A 264 -45.686 34.288 78.859 1.00 22.84 O ANISOU 1792 OD1 ASP A 264 2812 2743 3121 240 140 216 O ATOM 1793 OD2 ASP A 264 -44.243 34.812 77.296 1.00 28.05 O ANISOU 1793 OD2 ASP A 264 3488 3387 3781 223 118 242 O ATOM 1794 N TYR A 265 -45.752 29.804 76.915 1.00 14.73 N ANISOU 1794 N TYR A 265 1722 1814 2060 198 110 245 N ATOM 1795 CA TYR A 265 -45.500 28.617 76.118 1.00 13.39 C ANISOU 1795 CA TYR A 265 1541 1666 1880 184 99 253 C ATOM 1796 C TYR A 265 -44.225 28.888 75.354 1.00 17.39 C ANISOU 1796 C TYR A 265 2064 2162 2381 171 90 263 C ATOM 1797 O TYR A 265 -44.241 29.632 74.371 1.00 17.14 O ANISOU 1797 O TYR A 265 2036 2121 2354 179 82 277 O ATOM 1798 CB TYR A 265 -46.672 28.327 75.165 1.00 13.95 C ANISOU 1798 CB TYR A 265 1589 1754 1957 196 91 265 C ATOM 1799 CG TYR A 265 -46.525 27.014 74.426 1.00 15.05 C ANISOU 1799 CG TYR A 265 1718 1916 2085 180 81 270 C ATOM 1800 CD1 TYR A 265 -46.692 25.797 75.084 1.00 16.51 C ANISOU 1800 CD1 TYR A 265 1892 2117 2263 168 87 260 C ATOM 1801 CD2 TYR A 265 -46.219 26.985 73.071 1.00 14.99 C ANISOU 1801 CD2 TYR A 265 1712 1912 2071 177 66 284 C ATOM 1802 CE1 TYR A 265 -46.517 24.586 74.419 1.00 16.03 C ANISOU 1802 CE1 TYR A 265 1824 2073 2193 153 79 263 C ATOM 1803 CE2 TYR A 265 -46.078 25.781 72.386 1.00 15.37 C ANISOU 1803 CE2 TYR A 265 1753 1980 2109 162 59 287 C ATOM 1804 CZ TYR A 265 -46.222 24.581 73.066 1.00 21.84 C ANISOU 1804 CZ TYR A 265 2563 2813 2924 150 65 275 C ATOM 1805 OH TYR A 265 -46.066 23.390 72.397 1.00 21.60 O ANISOU 1805 OH TYR A 265 2526 2797 2883 135 58 276 O ATOM 1806 N ASN A 266 -43.088 28.500 75.956 1.00 13.72 N ANISOU 1806 N ASN A 266 1610 1694 1909 152 92 255 N ATOM 1807 CA ASN A 266 -41.778 29.050 75.653 1.00 13.22 C ANISOU 1807 CA ASN A 266 1564 1615 1844 140 88 260 C ATOM 1808 C ASN A 266 -41.261 28.894 74.226 1.00 15.64 C ANISOU 1808 C ASN A 266 1870 1926 2148 133 79 277 C ATOM 1809 O ASN A 266 -40.364 29.644 73.833 1.00 14.98 O ANISOU 1809 O ASN A 266 1799 1826 2066 127 78 284 O ATOM 1810 CB ASN A 266 -40.752 28.635 76.691 1.00 13.17 C ANISOU 1810 CB ASN A 266 1567 1607 1832 121 90 248 C ATOM 1811 CG ASN A 266 -40.989 29.296 78.030 1.00 28.19 C ANISOU 1811 CG ASN A 266 3480 3495 3735 126 99 233 C ATOM 1812 OD1 ASN A 266 -41.189 30.511 78.120 1.00 16.67 O ANISOU 1812 OD1 ASN A 266 2032 2015 2285 137 102 231 O ATOM 1813 ND2 ASN A 266 -41.081 28.500 79.082 1.00 22.80 N ANISOU 1813 ND2 ASN A 266 2796 2824 3044 119 103 221 N ATOM 1814 N TYR A 267 -41.898 28.024 73.401 1.00 11.08 N ANISOU 1814 N TYR A 267 1277 1369 1564 136 74 283 N ATOM 1815 CA TYR A 267 -41.551 27.954 71.969 1.00 10.46 C ANISOU 1815 CA TYR A 267 1200 1296 1480 131 66 299 C ATOM 1816 C TYR A 267 -41.737 29.333 71.309 1.00 14.78 C ANISOU 1816 C TYR A 267 1758 1824 2033 144 62 313 C ATOM 1817 O TYR A 267 -41.026 29.663 70.359 1.00 15.00 O ANISOU 1817 O TYR A 267 1797 1847 2056 137 59 325 O ATOM 1818 CB TYR A 267 -42.402 26.899 71.236 1.00 11.31 C ANISOU 1818 CB TYR A 267 1292 1428 1579 133 59 302 C ATOM 1819 CG TYR A 267 -41.977 25.469 71.494 1.00 13.03 C ANISOU 1819 CG TYR A 267 1502 1661 1788 117 62 292 C ATOM 1820 CD1 TYR A 267 -40.739 25.001 71.058 1.00 14.69 C ANISOU 1820 CD1 TYR A 267 1719 1870 1992 101 64 294 C ATOM 1821 CD2 TYR A 267 -42.874 24.540 72.008 1.00 14.21 C ANISOU 1821 CD2 TYR A 267 1635 1825 1937 118 63 283 C ATOM 1822 CE1 TYR A 267 -40.369 23.668 71.226 1.00 14.73 C ANISOU 1822 CE1 TYR A 267 1717 1887 1992 89 67 286 C ATOM 1823 CE2 TYR A 267 -42.519 23.201 72.170 1.00 15.15 C ANISOU 1823 CE2 TYR A 267 1750 1956 2050 104 65 276 C ATOM 1824 CZ TYR A 267 -41.264 22.771 71.782 1.00 19.99 C ANISOU 1824 CZ TYR A 267 2371 2566 2657 90 67 277 C ATOM 1825 OH TYR A 267 -40.911 21.456 71.949 1.00 18.28 O ANISOU 1825 OH TYR A 267 2150 2359 2438 78 69 271 O ATOM 1826 N THR A 268 -42.688 30.155 71.843 1.00 11.18 N ANISOU 1826 N THR A 268 1301 1358 1589 163 63 310 N ATOM 1827 CA THR A 268 -42.941 31.511 71.329 1.00 10.74 C ANISOU 1827 CA THR A 268 1256 1281 1543 179 60 324 C ATOM 1828 C THR A 268 -41.719 32.415 71.525 1.00 13.38 C ANISOU 1828 C THR A 268 1612 1589 1881 167 65 325 C ATOM 1829 O THR A 268 -41.408 33.218 70.653 1.00 13.60 O ANISOU 1829 O THR A 268 1653 1604 1911 169 61 341 O ATOM 1830 CB THR A 268 -44.210 32.120 71.979 1.00 17.02 C ANISOU 1830 CB THR A 268 2044 2071 2354 203 63 318 C ATOM 1831 OG1 THR A 268 -44.032 32.175 73.394 1.00 13.72 O ANISOU 1831 OG1 THR A 268 1629 1643 1939 200 76 298 O ATOM 1832 CG2 THR A 268 -45.479 31.337 71.638 1.00 15.07 C ANISOU 1832 CG2 THR A 268 1772 1849 2107 214 56 321 C HETATM 1833 N MSE A 269 -41.005 32.258 72.655 1.00 8.56 N ANISOU 1833 N MSE A 269 1007 973 1272 155 73 308 N HETATM 1834 CA MSE A 269 -39.804 33.061 72.916 1.00 8.12 C ANISOU 1834 CA MSE A 269 970 893 1220 141 76 307 C HETATM 1835 C MSE A 269 -38.627 32.615 72.032 1.00 14.16 C ANISOU 1835 C MSE A 269 1737 1666 1978 120 74 317 C HETATM 1836 O MSE A 269 -37.961 33.459 71.422 1.00 14.30 O ANISOU 1836 O MSE A 269 1768 1666 2000 114 75 330 O HETATM 1837 CB MSE A 269 -39.416 33.005 74.405 1.00 9.42 C ANISOU 1837 CB MSE A 269 1140 1052 1388 132 83 285 C HETATM 1838 CG MSE A 269 -38.230 33.913 74.754 1.00 14.91 C ANISOU 1838 CG MSE A 269 1855 1722 2090 117 84 282 C HETATM 1839 SE MSE A 269 -37.801 33.928 76.655 0.75 20.56 SE ANISOU 1839 SE MSE A 269 2580 2429 2804 106 87 254 SE HETATM 1840 CE MSE A 269 -37.354 32.036 76.893 1.00 17.56 C ANISOU 1840 CE MSE A 269 2179 2085 2408 90 84 251 C ATOM 1841 N PHE A 270 -38.390 31.289 71.940 1.00 11.67 N ANISOU 1841 N PHE A 270 1408 1375 1652 110 74 313 N ATOM 1842 CA PHE A 270 -37.263 30.749 71.170 1.00 11.91 C ANISOU 1842 CA PHE A 270 1437 1412 1675 91 75 321 C ATOM 1843 C PHE A 270 -37.388 31.069 69.663 1.00 16.52 C ANISOU 1843 C PHE A 270 2027 1998 2252 95 73 341 C ATOM 1844 O PHE A 270 -36.414 31.523 69.046 1.00 16.05 O ANISOU 1844 O PHE A 270 1977 1929 2192 82 77 352 O ATOM 1845 CB PHE A 270 -37.125 29.222 71.383 1.00 13.47 C ANISOU 1845 CB PHE A 270 1620 1635 1864 83 76 311 C ATOM 1846 CG PHE A 270 -37.233 28.758 72.821 1.00 14.78 C ANISOU 1846 CG PHE A 270 1780 1803 2033 82 77 294 C ATOM 1847 CD1 PHE A 270 -36.459 29.345 73.819 1.00 18.01 C ANISOU 1847 CD1 PHE A 270 2199 2195 2450 73 78 285 C ATOM 1848 CD2 PHE A 270 -37.994 27.640 73.152 1.00 16.14 C ANISOU 1848 CD2 PHE A 270 1939 1994 2198 86 76 286 C ATOM 1849 CE1 PHE A 270 -36.540 28.899 75.143 1.00 18.86 C ANISOU 1849 CE1 PHE A 270 2305 2307 2556 71 78 270 C ATOM 1850 CE2 PHE A 270 -38.054 27.180 74.472 1.00 18.70 C ANISOU 1850 CE2 PHE A 270 2262 2322 2524 84 78 272 C ATOM 1851 CZ PHE A 270 -37.333 27.815 75.459 1.00 17.07 C ANISOU 1851 CZ PHE A 270 2065 2098 2321 76 78 264 C ATOM 1852 N GLN A 271 -38.582 30.817 69.065 1.00 12.91 N ANISOU 1852 N GLN A 271 1562 1554 1787 110 66 347 N ATOM 1853 CA GLN A 271 -38.770 31.019 67.625 1.00 12.66 C ANISOU 1853 CA GLN A 271 1538 1528 1745 113 61 367 C ATOM 1854 C GLN A 271 -39.134 32.460 67.258 1.00 16.06 C ANISOU 1854 C GLN A 271 1983 1935 2183 126 56 383 C ATOM 1855 O GLN A 271 -38.535 33.023 66.346 1.00 15.80 O ANISOU 1855 O GLN A 271 1964 1893 2145 119 58 400 O ATOM 1856 CB GLN A 271 -39.804 30.029 67.050 1.00 13.91 C ANISOU 1856 CB GLN A 271 1682 1712 1890 120 51 367 C ATOM 1857 CG GLN A 271 -39.996 30.176 65.531 1.00 19.37 C ANISOU 1857 CG GLN A 271 2382 2411 2566 121 44 387 C ATOM 1858 CD GLN A 271 -40.929 29.142 64.969 1.00 28.81 C ANISOU 1858 CD GLN A 271 3565 3633 3747 125 33 386 C ATOM 1859 OE1 GLN A 271 -40.574 27.977 64.811 1.00 22.23 O ANISOU 1859 OE1 GLN A 271 2726 2817 2904 112 37 375 O ATOM 1860 NE2 GLN A 271 -42.091 29.581 64.516 1.00 19.76 N ANISOU 1860 NE2 GLN A 271 2415 2491 2601 142 18 397 N ATOM 1861 N ILE A 272 -40.177 33.020 67.889 1.00 12.48 N ANISOU 1861 N ILE A 272 1526 1473 1743 146 52 380 N ATOM 1862 CA ILE A 272 -40.670 34.348 67.511 1.00 12.23 C ANISOU 1862 CA ILE A 272 1508 1419 1721 163 47 396 C ATOM 1863 C ILE A 272 -39.811 35.479 68.108 1.00 16.19 C ANISOU 1863 C ILE A 272 2028 1887 2237 156 56 394 C ATOM 1864 O ILE A 272 -39.224 36.257 67.360 1.00 15.35 O ANISOU 1864 O ILE A 272 1938 1763 2130 150 56 411 O ATOM 1865 CB ILE A 272 -42.188 34.515 67.843 1.00 15.08 C ANISOU 1865 CB ILE A 272 1854 1783 2092 190 39 394 C ATOM 1866 CG1 ILE A 272 -43.023 33.340 67.250 1.00 15.10 C ANISOU 1866 CG1 ILE A 272 1837 1819 2081 193 28 395 C ATOM 1867 CG2 ILE A 272 -42.711 35.881 67.355 1.00 15.93 C ANISOU 1867 CG2 ILE A 272 1975 1866 2212 210 32 413 C ATOM 1868 CD1 ILE A 272 -44.519 33.309 67.706 1.00 19.99 C ANISOU 1868 CD1 ILE A 272 2436 2447 2713 217 22 390 C ATOM 1869 N THR A 273 -39.761 35.580 69.458 1.00 13.57 N ANISOU 1869 N THR A 273 1694 1546 1917 157 62 372 N ATOM 1870 CA THR A 273 -39.036 36.666 70.138 1.00 13.38 C ANISOU 1870 CA THR A 273 1688 1489 1907 150 69 367 C ATOM 1871 C THR A 273 -37.544 36.676 69.765 1.00 18.16 C ANISOU 1871 C THR A 273 2302 2089 2508 122 74 372 C ATOM 1872 O THR A 273 -36.987 37.741 69.495 1.00 18.60 O ANISOU 1872 O THR A 273 2375 2118 2572 116 76 383 O ATOM 1873 CB THR A 273 -39.245 36.586 71.668 1.00 21.18 C ANISOU 1873 CB THR A 273 2673 2473 2903 153 75 340 C ATOM 1874 OG1 THR A 273 -40.623 36.309 71.947 1.00 17.67 O ANISOU 1874 OG1 THR A 273 2214 2040 2460 177 74 335 O ATOM 1875 CG2 THR A 273 -38.806 37.867 72.389 1.00 20.60 C ANISOU 1875 CG2 THR A 273 2620 2362 2844 150 81 333 C ATOM 1876 N TRP A 274 -36.902 35.487 69.733 1.00 14.57 N ANISOU 1876 N TRP A 274 1835 1660 2042 105 76 366 N ATOM 1877 CA TRP A 274 -35.465 35.393 69.438 1.00 14.16 C ANISOU 1877 CA TRP A 274 1786 1606 1989 79 82 369 C ATOM 1878 C TRP A 274 -35.174 35.129 67.940 1.00 17.54 C ANISOU 1878 C TRP A 274 2215 2045 2403 73 84 391 C ATOM 1879 O TRP A 274 -34.007 35.009 67.556 1.00 18.01 O ANISOU 1879 O TRP A 274 2276 2106 2462 52 92 395 O ATOM 1880 CB TRP A 274 -34.792 34.325 70.323 1.00 12.65 C ANISOU 1880 CB TRP A 274 1580 1430 1796 65 84 350 C ATOM 1881 CG TRP A 274 -34.841 34.626 71.800 1.00 13.69 C ANISOU 1881 CG TRP A 274 1715 1550 1938 65 83 330 C ATOM 1882 CD1 TRP A 274 -35.109 35.831 72.385 1.00 16.80 C ANISOU 1882 CD1 TRP A 274 2124 1915 2343 72 83 325 C ATOM 1883 CD2 TRP A 274 -34.471 33.737 72.864 1.00 13.38 C ANISOU 1883 CD2 TRP A 274 1664 1524 1896 56 82 311 C ATOM 1884 NE1 TRP A 274 -35.009 35.725 73.755 1.00 16.31 N ANISOU 1884 NE1 TRP A 274 2062 1850 2283 68 82 304 N ATOM 1885 CE2 TRP A 274 -34.614 34.451 74.077 1.00 17.46 C ANISOU 1885 CE2 TRP A 274 2192 2021 2420 58 80 296 C ATOM 1886 CE3 TRP A 274 -34.056 32.394 72.914 1.00 14.24 C ANISOU 1886 CE3 TRP A 274 1757 1658 1997 47 81 307 C ATOM 1887 CZ2 TRP A 274 -34.348 33.869 75.326 1.00 16.70 C ANISOU 1887 CZ2 TRP A 274 2091 1932 2320 50 78 277 C ATOM 1888 CZ3 TRP A 274 -33.800 31.817 74.154 1.00 15.61 C ANISOU 1888 CZ3 TRP A 274 1924 1836 2169 40 78 290 C ATOM 1889 CH2 TRP A 274 -33.943 32.551 75.338 1.00 16.32 C ANISOU 1889 CH2 TRP A 274 2027 1910 2264 41 76 276 C ATOM 1890 N SER A 275 -36.241 35.061 67.091 1.00 12.70 N ANISOU 1890 N SER A 275 1603 1443 1780 91 77 404 N ATOM 1891 CA SER A 275 -36.099 34.853 65.629 1.00 11.95 C ANISOU 1891 CA SER A 275 1513 1360 1667 86 77 424 C ATOM 1892 C SER A 275 -35.231 33.615 65.283 1.00 16.37 C ANISOU 1892 C SER A 275 2062 1944 2214 67 86 418 C ATOM 1893 O SER A 275 -34.404 33.666 64.363 1.00 16.56 O ANISOU 1893 O SER A 275 2093 1968 2229 53 95 430 O ATOM 1894 CB SER A 275 -35.550 36.108 64.953 1.00 13.87 C ANISOU 1894 CB SER A 275 1778 1577 1914 80 81 446 C ATOM 1895 OG SER A 275 -36.451 37.193 65.086 1.00 21.61 O ANISOU 1895 OG SER A 275 2769 2535 2906 101 73 455 O ATOM 1896 N GLY A 276 -35.456 32.522 66.005 1.00 12.83 N ANISOU 1896 N GLY A 276 1596 1514 1766 69 84 398 N ATOM 1897 CA GLY A 276 -34.761 31.265 65.771 1.00 12.24 C ANISOU 1897 CA GLY A 276 1509 1460 1681 55 92 390 C ATOM 1898 C GLY A 276 -35.699 30.172 65.315 1.00 15.60 C ANISOU 1898 C GLY A 276 1926 1912 2091 64 84 386 C ATOM 1899 O GLY A 276 -36.429 29.597 66.123 1.00 15.43 O ANISOU 1899 O GLY A 276 1891 1898 2072 73 78 372 O ATOM 1900 N PRO A 277 -35.737 29.883 63.994 1.00 11.97 N ANISOU 1900 N PRO A 277 1472 1464 1610 61 85 399 N ATOM 1901 CA PRO A 277 -36.700 28.885 63.493 1.00 11.60 C ANISOU 1901 CA PRO A 277 1419 1442 1548 68 76 395 C ATOM 1902 C PRO A 277 -36.557 27.513 64.142 1.00 14.94 C ANISOU 1902 C PRO A 277 1824 1879 1972 62 80 374 C ATOM 1903 O PRO A 277 -35.454 26.968 64.216 1.00 14.44 O ANISOU 1903 O PRO A 277 1758 1817 1911 48 93 367 O ATOM 1904 CB PRO A 277 -36.406 28.832 61.986 1.00 13.53 C ANISOU 1904 CB PRO A 277 1678 1694 1768 60 80 410 C ATOM 1905 CG PRO A 277 -35.766 30.121 61.678 1.00 18.22 C ANISOU 1905 CG PRO A 277 2289 2267 2368 56 86 428 C ATOM 1906 CD PRO A 277 -34.978 30.505 62.892 1.00 13.94 C ANISOU 1906 CD PRO A 277 1739 1707 1851 50 95 417 C ATOM 1907 N ILE A 278 -37.674 26.965 64.637 1.00 11.45 N ANISOU 1907 N ILE A 278 1371 1449 1532 73 68 364 N ATOM 1908 CA ILE A 278 -37.729 25.594 65.135 1.00 11.14 C ANISOU 1908 CA ILE A 278 1317 1424 1492 68 70 347 C ATOM 1909 C ILE A 278 -38.495 24.756 64.117 1.00 16.07 C ANISOU 1909 C ILE A 278 1940 2069 2097 68 62 348 C ATOM 1910 O ILE A 278 -39.709 24.930 63.954 1.00 15.24 O ANISOU 1910 O ILE A 278 1831 1971 1989 80 48 352 O ATOM 1911 CB ILE A 278 -38.350 25.534 66.559 1.00 13.67 C ANISOU 1911 CB ILE A 278 1625 1741 1828 76 66 335 C ATOM 1912 CG1 ILE A 278 -37.491 26.359 67.569 1.00 13.50 C ANISOU 1912 CG1 ILE A 278 1608 1700 1823 73 73 332 C ATOM 1913 CG2 ILE A 278 -38.506 24.084 67.020 1.00 14.26 C ANISOU 1913 CG2 ILE A 278 1686 1830 1901 71 67 319 C ATOM 1914 CD1 ILE A 278 -38.109 26.492 68.981 1.00 20.15 C ANISOU 1914 CD1 ILE A 278 2442 2536 2677 82 70 320 C ATOM 1915 N CYS A 279 -37.761 23.989 63.311 1.00 12.32 N ANISOU 1915 N CYS A 279 1471 1602 1608 55 72 345 N ATOM 1916 CA CYS A 279 -38.264 23.452 62.066 1.00 12.11 C ANISOU 1916 CA CYS A 279 1452 1592 1558 53 65 348 C ATOM 1917 C CYS A 279 -38.907 22.110 62.167 1.00 12.54 C ANISOU 1917 C CYS A 279 1495 1663 1608 50 60 332 C ATOM 1918 O CYS A 279 -38.586 21.321 63.058 1.00 11.80 O ANISOU 1918 O CYS A 279 1390 1567 1527 46 67 318 O ATOM 1919 CB CYS A 279 -37.175 23.466 60.997 1.00 13.15 C ANISOU 1919 CB CYS A 279 1599 1723 1673 41 81 354 C ATOM 1920 SG CYS A 279 -36.551 25.110 60.602 1.00 17.66 S ANISOU 1920 SG CYS A 279 2187 2276 2246 41 86 377 S HETATM 1921 N MSE A 280 -39.737 21.784 61.167 1.00 7.16 N ANISOU 1921 N MSE A 280 818 996 905 49 47 335 N HETATM 1922 CA MSE A 280 -40.197 20.437 60.938 1.00 5.73 C ANISOU 1922 CA MSE A 280 631 830 715 42 43 320 C HETATM 1923 C MSE A 280 -39.023 19.636 60.367 1.00 11.19 C ANISOU 1923 C MSE A 280 1333 1521 1396 28 63 311 C HETATM 1924 O MSE A 280 -38.258 20.169 59.566 1.00 11.24 O ANISOU 1924 O MSE A 280 1357 1525 1391 24 73 320 O HETATM 1925 CB MSE A 280 -41.376 20.441 59.937 1.00 6.52 C ANISOU 1925 CB MSE A 280 735 947 795 43 21 327 C HETATM 1926 CG MSE A 280 -41.890 19.041 59.590 1.00 11.20 C ANISOU 1926 CG MSE A 280 1324 1554 1376 33 15 310 C HETATM 1927 SE MSE A 280 -43.330 19.072 58.268 0.75 16.53 SE ANISOU 1927 SE MSE A 280 2004 2252 2025 32 -17 319 SE HETATM 1928 CE MSE A 280 -42.367 19.821 56.775 1.00 13.23 C ANISOU 1928 CE MSE A 280 1621 1833 1574 26 -10 335 C ATOM 1929 N SER A 281 -38.817 18.409 60.851 1.00 8.53 N ANISOU 1929 N SER A 281 988 1186 1067 22 70 293 N ATOM 1930 CA SER A 281 -37.722 17.569 60.361 1.00 8.11 C ANISOU 1930 CA SER A 281 943 1131 1007 11 91 282 C ATOM 1931 C SER A 281 -38.087 16.934 59.033 1.00 12.26 C ANISOU 1931 C SER A 281 1484 1671 1504 3 87 277 C ATOM 1932 O SER A 281 -39.274 16.791 58.724 1.00 12.41 O ANISOU 1932 O SER A 281 1502 1701 1511 3 66 277 O ATOM 1933 CB SER A 281 -37.388 16.483 61.376 1.00 10.35 C ANISOU 1933 CB SER A 281 1212 1409 1310 9 99 266 C ATOM 1934 OG SER A 281 -38.479 15.594 61.550 1.00 14.22 O ANISOU 1934 OG SER A 281 1695 1908 1798 7 85 256 O ATOM 1935 N LYS A 282 -37.064 16.525 58.240 1.00 8.92 N ANISOU 1935 N LYS A 282 1075 1247 1068 -6 109 271 N ATOM 1936 CA ALYS A 282 -37.294 15.839 56.969 0.50 8.74 C ANISOU 1936 CA ALYS A 282 1071 1236 1014 -15 109 262 C ATOM 1937 CA BLYS A 282 -37.293 15.836 56.969 0.50 8.69 C ANISOU 1937 CA BLYS A 282 1065 1230 1008 -15 109 262 C ATOM 1938 C LYS A 282 -38.014 14.509 57.219 1.00 13.07 C ANISOU 1938 C LYS A 282 1612 1789 1565 -21 100 242 C ATOM 1939 O LYS A 282 -38.900 14.129 56.448 1.00 13.48 O ANISOU 1939 O LYS A 282 1673 1854 1594 -27 84 237 O ATOM 1940 CB ALYS A 282 -35.956 15.600 56.233 0.50 10.99 C ANISOU 1940 CB ALYS A 282 1370 1516 1289 -22 139 257 C ATOM 1941 CB BLYS A 282 -35.951 15.597 56.231 0.50 10.85 C ANISOU 1941 CB BLYS A 282 1352 1498 1271 -22 139 257 C ATOM 1942 CG ALYS A 282 -36.120 15.129 54.780 0.50 22.89 C ANISOU 1942 CG ALYS A 282 2903 3036 2758 -33 142 250 C ATOM 1943 CG BLYS A 282 -36.097 14.877 54.875 0.50 21.37 C ANISOU 1943 CG BLYS A 282 2709 2843 2568 -34 144 245 C ATOM 1944 CD ALYS A 282 -36.644 16.250 53.872 0.50 33.67 C ANISOU 1944 CD ALYS A 282 4286 4411 4095 -33 127 271 C ATOM 1945 CD BLYS A 282 -36.842 15.731 53.842 0.50 32.27 C ANISOU 1945 CD BLYS A 282 4109 4237 3916 -36 125 262 C ATOM 1946 CE ALYS A 282 -36.786 15.800 52.442 0.50 42.61 C ANISOU 1946 CE ALYS A 282 5446 5557 5185 -45 128 264 C ATOM 1947 CE BLYS A 282 -37.006 15.009 52.528 0.50 42.12 C ANISOU 1947 CE BLYS A 282 5383 5497 5125 -49 127 249 C ATOM 1948 NZ ALYS A 282 -37.287 16.893 51.572 0.50 51.22 N ANISOU 1948 NZ ALYS A 282 6555 6657 6247 -45 111 287 N ATOM 1949 NZ BLYS A 282 -37.748 15.831 51.540 0.50 51.12 N ANISOU 1949 NZ BLYS A 282 6542 6651 6231 -51 105 267 N ATOM 1950 N SER A 283 -37.674 13.828 58.341 1.00 9.97 N ANISOU 1950 N SER A 283 1203 1386 1200 -18 108 232 N ATOM 1951 CA SER A 283 -38.316 12.574 58.731 1.00 10.03 C ANISOU 1951 CA SER A 283 1203 1394 1214 -23 101 215 C ATOM 1952 C SER A 283 -39.827 12.757 58.894 1.00 13.24 C ANISOU 1952 C SER A 283 1601 1813 1618 -23 73 219 C ATOM 1953 O SER A 283 -40.599 11.966 58.359 1.00 13.15 O ANISOU 1953 O SER A 283 1593 1810 1592 -33 61 208 O ATOM 1954 CB SER A 283 -37.713 12.049 60.029 1.00 13.01 C ANISOU 1954 CB SER A 283 1563 1757 1623 -19 113 209 C ATOM 1955 OG SER A 283 -36.327 11.803 59.886 1.00 20.77 O ANISOU 1955 OG SER A 283 2550 2729 2612 -18 138 205 O ATOM 1956 N VAL A 284 -40.250 13.828 59.613 1.00 9.79 N ANISOU 1956 N VAL A 284 1150 1375 1194 -12 62 235 N ATOM 1957 CA VAL A 284 -41.676 14.113 59.831 1.00 9.96 C ANISOU 1957 CA VAL A 284 1158 1408 1217 -8 36 241 C ATOM 1958 C VAL A 284 -42.385 14.467 58.511 1.00 14.62 C ANISOU 1958 C VAL A 284 1762 2014 1779 -12 18 248 C ATOM 1959 O VAL A 284 -43.496 13.995 58.270 1.00 13.81 O ANISOU 1959 O VAL A 284 1653 1924 1670 -18 -3 243 O ATOM 1960 CB VAL A 284 -41.894 15.198 60.928 1.00 13.95 C ANISOU 1960 CB VAL A 284 1648 1907 1745 6 33 255 C ATOM 1961 CG1 VAL A 284 -43.350 15.661 60.965 1.00 14.07 C ANISOU 1961 CG1 VAL A 284 1651 1934 1761 12 8 263 C ATOM 1962 CG2 VAL A 284 -41.458 14.681 62.295 1.00 13.70 C ANISOU 1962 CG2 VAL A 284 1603 1863 1738 8 46 247 C ATOM 1963 N GLU A 285 -41.702 15.227 57.619 1.00 11.90 N ANISOU 1963 N GLU A 285 1437 1669 1415 -11 24 259 N ATOM 1964 CA GLU A 285 -42.257 15.538 56.299 1.00 11.77 C ANISOU 1964 CA GLU A 285 1438 1668 1367 -16 7 267 C ATOM 1965 C GLU A 285 -42.565 14.243 55.536 1.00 17.07 C ANISOU 1965 C GLU A 285 2120 2349 2017 -33 2 247 C ATOM 1966 O GLU A 285 -43.643 14.113 54.961 1.00 16.56 O ANISOU 1966 O GLU A 285 2055 2300 1937 -38 -24 247 O ATOM 1967 CB GLU A 285 -41.293 16.420 55.488 1.00 12.84 C ANISOU 1967 CB GLU A 285 1596 1799 1484 -15 21 281 C ATOM 1968 CG GLU A 285 -41.904 16.929 54.185 1.00 16.66 C ANISOU 1968 CG GLU A 285 2099 2297 1933 -18 0 294 C ATOM 1969 CD GLU A 285 -40.933 17.598 53.230 1.00 23.77 C ANISOU 1969 CD GLU A 285 3027 3196 2809 -21 17 306 C ATOM 1970 OE1 GLU A 285 -39.743 17.741 53.589 1.00 12.71 O ANISOU 1970 OE1 GLU A 285 1627 1781 1421 -20 46 305 O ATOM 1971 OE2 GLU A 285 -41.357 17.942 52.104 1.00 17.43 O ANISOU 1971 OE2 GLU A 285 2244 2405 1973 -25 1 318 O ATOM 1972 N LYS A 286 -41.643 13.250 55.606 1.00 14.16 N ANISOU 1972 N LYS A 286 1758 1971 1651 -41 27 228 N ATOM 1973 CA LYS A 286 -41.840 11.945 54.967 1.00 14.09 C ANISOU 1973 CA LYS A 286 1762 1967 1626 -57 27 205 C ATOM 1974 C LYS A 286 -43.042 11.201 55.581 1.00 18.27 C ANISOU 1974 C LYS A 286 2270 2501 2169 -62 6 196 C ATOM 1975 O LYS A 286 -43.739 10.475 54.875 1.00 18.19 O ANISOU 1975 O LYS A 286 2269 2503 2141 -76 -9 183 O ATOM 1976 CB LYS A 286 -40.564 11.084 55.086 1.00 16.02 C ANISOU 1976 CB LYS A 286 2014 2196 1877 -60 61 188 C ATOM 1977 CG LYS A 286 -39.390 11.615 54.271 1.00 22.68 C ANISOU 1977 CG LYS A 286 2878 3036 2702 -59 85 193 C ATOM 1978 CD LYS A 286 -38.167 10.717 54.404 1.00 26.42 C ANISOU 1978 CD LYS A 286 3357 3496 3188 -61 118 175 C ATOM 1979 CE LYS A 286 -37.003 11.225 53.587 1.00 27.88 C ANISOU 1979 CE LYS A 286 3559 3678 3355 -60 145 180 C ATOM 1980 NZ LYS A 286 -35.812 10.352 53.727 1.00 24.54 N ANISOU 1980 NZ LYS A 286 3136 3241 2947 -60 178 163 N ATOM 1981 N LEU A 287 -43.291 11.406 56.900 1.00 14.09 N ANISOU 1981 N LEU A 287 1715 1965 1673 -52 6 202 N ATOM 1982 CA LEU A 287 -44.386 10.740 57.613 1.00 13.56 C ANISOU 1982 CA LEU A 287 1627 1902 1624 -57 -10 195 C ATOM 1983 C LEU A 287 -45.756 11.389 57.324 1.00 17.56 C ANISOU 1983 C LEU A 287 2121 2427 2125 -55 -42 207 C ATOM 1984 O LEU A 287 -46.780 10.704 57.390 1.00 17.19 O ANISOU 1984 O LEU A 287 2060 2389 2082 -65 -59 199 O ATOM 1985 CB LEU A 287 -44.120 10.739 59.135 1.00 13.37 C ANISOU 1985 CB LEU A 287 1582 1863 1634 -47 3 197 C ATOM 1986 CG LEU A 287 -42.896 9.939 59.615 1.00 18.06 C ANISOU 1986 CG LEU A 287 2183 2440 2240 -48 31 185 C ATOM 1987 CD1 LEU A 287 -42.613 10.210 61.073 1.00 18.01 C ANISOU 1987 CD1 LEU A 287 2158 2421 2263 -37 40 192 C ATOM 1988 CD2 LEU A 287 -43.086 8.452 59.387 1.00 20.45 C ANISOU 1988 CD2 LEU A 287 2491 2738 2540 -65 33 164 C ATOM 1989 N VAL A 288 -45.783 12.729 57.098 1.00 13.45 N ANISOU 1989 N VAL A 288 1600 1910 1599 -40 -50 229 N ATOM 1990 CA VAL A 288 -47.061 13.468 56.930 1.00 12.82 C ANISOU 1990 CA VAL A 288 1506 1847 1521 -34 -80 244 C ATOM 1991 C VAL A 288 -47.454 13.674 55.444 1.00 18.46 C ANISOU 1991 C VAL A 288 2238 2577 2198 -41 -104 250 C ATOM 1992 O VAL A 288 -48.606 14.013 55.155 1.00 18.54 O ANISOU 1992 O VAL A 288 2235 2603 2207 -39 -134 260 O ATOM 1993 CB VAL A 288 -47.074 14.809 57.723 1.00 15.34 C ANISOU 1993 CB VAL A 288 1810 2158 1860 -11 -78 265 C ATOM 1994 CG1 VAL A 288 -46.905 14.562 59.219 1.00 14.67 C ANISOU 1994 CG1 VAL A 288 1706 2060 1808 -6 -60 258 C ATOM 1995 CG2 VAL A 288 -46.004 15.769 57.204 1.00 14.75 C ANISOU 1995 CG2 VAL A 288 1759 2074 1772 -4 -65 278 C ATOM 1996 N THR A 289 -46.497 13.473 54.514 1.00 16.09 N ANISOU 1996 N THR A 289 1970 2274 1869 -50 -89 244 N ATOM 1997 CA THR A 289 -46.744 13.661 53.076 1.00 16.65 C ANISOU 1997 CA THR A 289 2065 2360 1900 -59 -109 249 C ATOM 1998 C THR A 289 -47.655 12.575 52.508 1.00 21.10 C ANISOU 1998 C THR A 289 2629 2940 2449 -79 -132 232 C ATOM 1999 O THR A 289 -47.502 11.400 52.847 1.00 20.60 O ANISOU 1999 O THR A 289 2564 2870 2394 -92 -119 208 O ATOM 2000 CB THR A 289 -45.399 13.740 52.306 1.00 28.33 C ANISOU 2000 CB THR A 289 3579 3833 3354 -63 -81 247 C ATOM 2001 OG1 THR A 289 -44.687 14.895 52.737 1.00 29.42 O ANISOU 2001 OG1 THR A 289 3716 3959 3505 -46 -66 267 O ATOM 2002 CG2 THR A 289 -45.591 13.790 50.786 1.00 28.01 C ANISOU 2002 CG2 THR A 289 3568 3808 3265 -75 -98 250 C ATOM 2003 N ASN A 290 -48.619 12.979 51.631 1.00 17.95 N ANISOU 2003 N ASN A 290 2232 2561 2028 -82 -168 244 N ATOM 2004 CA ASN A 290 -49.486 12.066 50.862 1.00 18.40 C ANISOU 2004 CA ASN A 290 2294 2635 2064 -104 -196 228 C ATOM 2005 C ASN A 290 -50.519 11.313 51.719 1.00 22.42 C ANISOU 2005 C ASN A 290 2767 3147 2605 -110 -209 217 C ATOM 2006 O ASN A 290 -51.670 11.179 51.303 1.00 22.34 O ANISOU 2006 O ASN A 290 2744 3156 2590 -120 -245 219 O ATOM 2007 CB ASN A 290 -48.650 11.083 50.018 1.00 21.04 C ANISOU 2007 CB ASN A 290 2664 2965 2364 -124 -176 203 C ATOM 2008 CG ASN A 290 -49.433 10.422 48.914 1.00 41.51 C ANISOU 2008 CG ASN A 290 5273 5577 4922 -147 -208 191 C ATOM 2009 OD1 ASN A 290 -50.085 11.084 48.098 1.00 38.24 O ANISOU 2009 OD1 ASN A 290 4864 5181 4483 -147 -241 208 O ATOM 2010 ND2 ASN A 290 -49.304 9.112 48.800 1.00 31.07 N ANISOU 2010 ND2 ASN A 290 3961 4249 3595 -168 -198 160 N ATOM 2011 N ILE A 291 -50.093 10.769 52.879 1.00 18.87 N ANISOU 2011 N ILE A 291 2303 2680 2187 -108 -181 205 N ATOM 2012 CA ILE A 291 -50.971 9.966 53.749 1.00 19.04 C ANISOU 2012 CA ILE A 291 2293 2703 2240 -116 -188 194 C ATOM 2013 C ILE A 291 -52.319 10.673 54.031 1.00 23.48 C ANISOU 2013 C ILE A 291 2820 3282 2820 -106 -220 212 C ATOM 2014 O ILE A 291 -52.339 11.851 54.387 1.00 22.91 O ANISOU 2014 O ILE A 291 2737 3209 2761 -83 -220 235 O ATOM 2015 CB ILE A 291 -50.231 9.541 55.069 1.00 21.80 C ANISOU 2015 CB ILE A 291 2632 3029 2621 -110 -152 185 C ATOM 2016 CG1 ILE A 291 -51.094 8.551 55.908 1.00 22.08 C ANISOU 2016 CG1 ILE A 291 2641 3064 2684 -122 -157 172 C ATOM 2017 CG2 ILE A 291 -49.800 10.783 55.904 1.00 22.08 C ANISOU 2017 CG2 ILE A 291 2656 3056 2677 -83 -138 207 C ATOM 2018 CD1 ILE A 291 -50.375 7.954 57.145 1.00 25.99 C ANISOU 2018 CD1 ILE A 291 3131 3537 3207 -119 -124 163 C ATOM 2019 N GLY A 292 -53.421 9.955 53.804 1.00 20.33 N ANISOU 2019 N GLY A 292 2404 2898 2424 -125 -247 203 N ATOM 2020 CA GLY A 292 -54.760 10.481 54.043 1.00 20.30 C ANISOU 2020 CA GLY A 292 2362 2911 2440 -117 -278 219 C ATOM 2021 C GLY A 292 -55.477 10.931 52.785 1.00 24.37 C ANISOU 2021 C GLY A 292 2882 3450 2927 -122 -320 230 C ATOM 2022 O GLY A 292 -56.700 11.078 52.785 1.00 23.73 O ANISOU 2022 O GLY A 292 2769 3387 2861 -122 -351 239 O ATOM 2023 N GLY A 293 -54.706 11.205 51.731 1.00 21.73 N ANISOU 2023 N GLY A 293 2588 3115 2552 -124 -320 233 N ATOM 2024 CA GLY A 293 -55.249 11.578 50.423 1.00 22.01 C ANISOU 2024 CA GLY A 293 2638 3173 2552 -130 -359 244 C ATOM 2025 C GLY A 293 -55.841 12.978 50.349 1.00 25.90 C ANISOU 2025 C GLY A 293 3112 3675 3053 -104 -384 278 C ATOM 2026 O GLY A 293 -56.325 13.389 49.289 1.00 25.40 O ANISOU 2026 O GLY A 293 3060 3631 2962 -107 -420 292 O ATOM 2027 N VAL A 294 -55.825 13.725 51.478 1.00 22.44 N ANISOU 2027 N VAL A 294 2647 3224 2654 -78 -365 291 N ATOM 2028 CA VAL A 294 -56.393 15.082 51.511 1.00 22.15 C ANISOU 2028 CA VAL A 294 2592 3193 2632 -51 -385 323 C ATOM 2029 C VAL A 294 -55.443 16.078 50.844 1.00 24.44 C ANISOU 2029 C VAL A 294 2920 3474 2894 -37 -376 341 C ATOM 2030 O VAL A 294 -54.286 16.192 51.251 1.00 23.56 O ANISOU 2030 O VAL A 294 2828 3342 2782 -33 -338 336 O ATOM 2031 CB VAL A 294 -56.774 15.523 52.958 1.00 25.98 C ANISOU 2031 CB VAL A 294 3036 3668 3169 -29 -367 328 C ATOM 2032 CG1 VAL A 294 -57.418 16.911 52.955 1.00 25.98 C ANISOU 2032 CG1 VAL A 294 3016 3671 3185 1 -388 359 C ATOM 2033 CG2 VAL A 294 -57.700 14.500 53.614 1.00 25.85 C ANISOU 2033 CG2 VAL A 294 2982 3660 3179 -44 -372 310 C ATOM 2034 N ALA A 295 -55.932 16.791 49.801 1.00 20.28 N ANISOU 2034 N ALA A 295 2401 2962 2341 -32 -413 364 N ATOM 2035 CA ALA A 295 -55.117 17.757 49.047 1.00 19.46 C ANISOU 2035 CA ALA A 295 2336 2851 2207 -22 -408 386 C ATOM 2036 C ALA A 295 -54.598 18.898 49.940 1.00 22.06 C ANISOU 2036 C ALA A 295 2658 3157 2567 8 -381 403 C ATOM 2037 O ALA A 295 -55.208 19.208 50.970 1.00 20.53 O ANISOU 2037 O ALA A 295 2425 2958 2417 25 -379 407 O ATOM 2038 CB ALA A 295 -55.921 18.326 47.889 1.00 20.69 C ANISOU 2038 CB ALA A 295 2498 3028 2335 -20 -457 410 C ATOM 2039 N TRP A 296 -53.466 19.528 49.537 1.00 18.70 N ANISOU 2039 N TRP A 296 2269 2717 2119 12 -359 414 N ATOM 2040 CA TRP A 296 -52.872 20.652 50.275 1.00 18.43 C ANISOU 2040 CA TRP A 296 2233 2659 2110 37 -334 430 C ATOM 2041 C TRP A 296 -53.906 21.788 50.476 1.00 23.28 C ANISOU 2041 C TRP A 296 2820 3274 2751 65 -363 459 C ATOM 2042 O TRP A 296 -54.578 22.187 49.524 1.00 23.26 O ANISOU 2042 O TRP A 296 2822 3286 2728 67 -401 480 O ATOM 2043 CB TRP A 296 -51.622 21.179 49.539 1.00 17.08 C ANISOU 2043 CB TRP A 296 2108 2477 1906 33 -313 441 C ATOM 2044 CG TRP A 296 -50.970 22.350 50.212 1.00 17.83 C ANISOU 2044 CG TRP A 296 2204 2546 2025 55 -289 458 C ATOM 2045 CD1 TRP A 296 -51.170 23.671 49.938 1.00 21.01 C ANISOU 2045 CD1 TRP A 296 2612 2941 2430 76 -304 490 C ATOM 2046 CD2 TRP A 296 -50.017 22.301 51.283 1.00 17.16 C ANISOU 2046 CD2 TRP A 296 2115 2439 1965 58 -248 444 C ATOM 2047 NE1 TRP A 296 -50.412 24.450 50.782 1.00 20.18 N ANISOU 2047 NE1 TRP A 296 2507 2809 2351 90 -273 495 N ATOM 2048 CE2 TRP A 296 -49.679 23.634 51.604 1.00 21.07 C ANISOU 2048 CE2 TRP A 296 2614 2914 2477 79 -239 467 C ATOM 2049 CE3 TRP A 296 -49.384 21.258 51.977 1.00 18.04 C ANISOU 2049 CE3 TRP A 296 2222 2546 2087 44 -218 414 C ATOM 2050 CZ2 TRP A 296 -48.753 23.950 52.604 1.00 19.91 C ANISOU 2050 CZ2 TRP A 296 2467 2744 2356 85 -203 460 C ATOM 2051 CZ3 TRP A 296 -48.480 21.574 52.977 1.00 19.17 C ANISOU 2051 CZ3 TRP A 296 2362 2666 2255 52 -184 409 C ATOM 2052 CH2 TRP A 296 -48.179 22.905 53.286 1.00 19.77 C ANISOU 2052 CH2 TRP A 296 2442 2724 2347 71 -178 431 C ATOM 2053 N PRO A 297 -54.098 22.272 51.737 1.00 20.54 N ANISOU 2053 N PRO A 297 2442 2911 2450 86 -346 460 N ATOM 2054 CA PRO A 297 -55.144 23.290 51.976 1.00 20.77 C ANISOU 2054 CA PRO A 297 2443 2941 2509 114 -371 484 C ATOM 2055 C PRO A 297 -54.773 24.671 51.428 1.00 26.09 C ANISOU 2055 C PRO A 297 3142 3600 3172 133 -376 516 C ATOM 2056 O PRO A 297 -53.590 24.997 51.315 1.00 26.03 O ANISOU 2056 O PRO A 297 3168 3575 3149 129 -349 518 O ATOM 2057 CB PRO A 297 -55.281 23.302 53.498 1.00 22.08 C ANISOU 2057 CB PRO A 297 2576 3093 2722 127 -344 470 C ATOM 2058 CG PRO A 297 -53.959 22.854 54.000 1.00 25.99 C ANISOU 2058 CG PRO A 297 3094 3571 3209 114 -302 450 C ATOM 2059 CD PRO A 297 -53.426 21.872 52.993 1.00 21.60 C ANISOU 2059 CD PRO A 297 2568 3028 2611 84 -305 437 C ATOM 2060 N GLN A 298 -55.785 25.492 51.112 1.00 23.06 N ANISOU 2060 N GLN A 298 2740 3222 2801 155 -412 543 N ATOM 2061 CA GLN A 298 -55.558 26.831 50.563 1.00 23.10 C ANISOU 2061 CA GLN A 298 2769 3212 2798 175 -421 577 C ATOM 2062 C GLN A 298 -55.261 27.852 51.668 1.00 26.66 C ANISOU 2062 C GLN A 298 3209 3631 3290 202 -392 583 C ATOM 2063 O GLN A 298 -55.671 27.662 52.817 1.00 25.97 O ANISOU 2063 O GLN A 298 3087 3538 3241 211 -378 566 O ATOM 2064 CB GLN A 298 -56.769 27.284 49.727 1.00 24.90 C ANISOU 2064 CB GLN A 298 2982 3457 3022 189 -473 605 C ATOM 2065 N GLY A 299 -54.547 28.924 51.306 1.00 23.20 N ANISOU 2065 N GLY A 299 2803 3170 2842 212 -384 606 N ATOM 2066 CA GLY A 299 -54.263 30.036 52.210 1.00 22.66 C ANISOU 2066 CA GLY A 299 2731 3070 2810 237 -361 615 C ATOM 2067 C GLY A 299 -53.286 29.712 53.327 1.00 26.40 C ANISOU 2067 C GLY A 299 3206 3525 3298 227 -315 587 C ATOM 2068 O GLY A 299 -53.371 30.292 54.415 1.00 26.27 O ANISOU 2068 O GLY A 299 3173 3489 3320 247 -297 582 O ATOM 2069 N VAL A 300 -52.330 28.806 53.065 1.00 22.03 N ANISOU 2069 N VAL A 300 2675 2979 2715 198 -296 568 N ATOM 2070 CA VAL A 300 -51.288 28.486 54.045 1.00 21.00 C ANISOU 2070 CA VAL A 300 2549 2833 2597 188 -254 543 C ATOM 2071 C VAL A 300 -50.171 29.532 53.971 1.00 24.29 C ANISOU 2071 C VAL A 300 2998 3221 3010 192 -232 558 C ATOM 2072 O VAL A 300 -49.554 29.700 52.917 1.00 23.33 O ANISOU 2072 O VAL A 300 2908 3101 2854 180 -234 573 O ATOM 2073 CB VAL A 300 -50.743 27.038 53.863 1.00 24.48 C ANISOU 2073 CB VAL A 300 2997 3292 3013 158 -241 516 C ATOM 2074 CG1 VAL A 300 -49.613 26.749 54.852 1.00 23.75 C ANISOU 2074 CG1 VAL A 300 2908 3182 2934 149 -200 494 C ATOM 2075 CG2 VAL A 300 -51.863 26.013 54.008 1.00 24.27 C ANISOU 2075 CG2 VAL A 300 2938 3291 2994 153 -262 500 C ATOM 2076 N VAL A 301 -49.983 30.304 55.055 1.00 20.57 N ANISOU 2076 N VAL A 301 2517 2724 2574 208 -213 557 N ATOM 2077 CA VAL A 301 -48.989 31.377 55.079 1.00 19.95 C ANISOU 2077 CA VAL A 301 2466 2616 2498 212 -193 571 C ATOM 2078 C VAL A 301 -48.204 31.367 56.375 1.00 22.10 C ANISOU 2078 C VAL A 301 2733 2868 2795 209 -159 548 C ATOM 2079 O VAL A 301 -48.708 30.903 57.395 1.00 21.39 O ANISOU 2079 O VAL A 301 2615 2783 2730 215 -154 528 O ATOM 2080 CB VAL A 301 -49.652 32.760 54.843 1.00 24.63 C ANISOU 2080 CB VAL A 301 3061 3190 3106 240 -213 603 C ATOM 2081 N ASN A 302 -46.973 31.921 56.357 1.00 17.72 N ANISOU 2081 N ASN A 302 2205 2293 2236 199 -136 553 N ATOM 2082 CA ASN A 302 -46.223 32.143 57.586 1.00 16.61 C ANISOU 2082 CA ASN A 302 2060 2130 2120 198 -107 535 C ATOM 2083 C ASN A 302 -46.802 33.370 58.279 1.00 20.81 C ANISOU 2083 C ASN A 302 2585 2636 2686 225 -111 546 C ATOM 2084 O ASN A 302 -46.853 34.438 57.681 1.00 21.00 O ANISOU 2084 O ASN A 302 2628 2643 2710 236 -120 572 O ATOM 2085 CB ASN A 302 -44.731 32.341 57.288 1.00 12.53 C ANISOU 2085 CB ASN A 302 1572 1600 1590 177 -83 538 C ATOM 2086 CG ASN A 302 -43.888 32.516 58.531 1.00 23.97 C ANISOU 2086 CG ASN A 302 3016 3027 3062 173 -56 519 C ATOM 2087 OD1 ASN A 302 -43.887 33.575 59.172 1.00 18.02 O ANISOU 2087 OD1 ASN A 302 2266 2247 2333 186 -52 525 O ATOM 2088 ND2 ASN A 302 -43.143 31.491 58.886 1.00 10.87 N ANISOU 2088 ND2 ASN A 302 1353 1380 1398 154 -39 497 N ATOM 2089 N GLN A 303 -47.356 33.191 59.485 1.00 17.67 N ANISOU 2089 N GLN A 303 2161 2236 2315 237 -104 526 N ATOM 2090 CA GLN A 303 -48.080 34.272 60.175 1.00 17.51 C ANISOU 2090 CA GLN A 303 2131 2193 2328 265 -107 532 C ATOM 2091 C GLN A 303 -47.142 35.278 60.895 1.00 19.71 C ANISOU 2091 C GLN A 303 2429 2435 2623 266 -84 530 C ATOM 2092 O GLN A 303 -47.623 36.259 61.470 1.00 19.23 O ANISOU 2092 O GLN A 303 2365 2351 2589 289 -83 535 O ATOM 2093 CB GLN A 303 -49.121 33.695 61.151 1.00 19.07 C ANISOU 2093 CB GLN A 303 2294 2405 2549 278 -108 512 C ATOM 2094 CG GLN A 303 -50.200 32.853 60.461 1.00 33.86 C ANISOU 2094 CG GLN A 303 4143 4311 4410 279 -134 516 C ATOM 2095 CD GLN A 303 -51.222 32.338 61.445 1.00 56.99 C ANISOU 2095 CD GLN A 303 7036 7253 7364 291 -132 497 C ATOM 2096 OE1 GLN A 303 -52.021 33.097 62.006 1.00 54.12 O ANISOU 2096 OE1 GLN A 303 6657 6877 7031 317 -134 501 O ATOM 2097 NE2 GLN A 303 -51.270 31.025 61.615 1.00 48.82 N ANISOU 2097 NE2 GLN A 303 5988 6243 6319 271 -129 477 N ATOM 2098 N THR A 304 -45.811 35.054 60.827 1.00 15.16 N ANISOU 2098 N THR A 304 1874 1855 2033 240 -66 524 N ATOM 2099 CA THR A 304 -44.841 35.982 61.431 1.00 14.95 C ANISOU 2099 CA THR A 304 1865 1794 2020 236 -46 523 C ATOM 2100 C THR A 304 -44.344 37.001 60.389 1.00 18.34 C ANISOU 2100 C THR A 304 2325 2204 2440 234 -50 553 C ATOM 2101 O THR A 304 -44.316 38.202 60.665 1.00 17.27 O ANISOU 2101 O THR A 304 2201 2036 2324 247 -47 564 O ATOM 2102 CB THR A 304 -43.676 35.202 62.084 1.00 19.40 C ANISOU 2102 CB THR A 304 2429 2362 2578 210 -24 498 C ATOM 2103 OG1 THR A 304 -44.209 34.257 63.005 1.00 16.56 O ANISOU 2103 OG1 THR A 304 2044 2020 2226 212 -21 473 O ATOM 2104 CG2 THR A 304 -42.680 36.123 62.801 1.00 16.63 C ANISOU 2104 CG2 THR A 304 2095 1978 2244 203 -5 494 C ATOM 2105 N SER A 305 -43.985 36.521 59.186 1.00 15.39 N ANISOU 2105 N SER A 305 1964 1849 2034 218 -56 567 N ATOM 2106 CA SER A 305 -43.482 37.384 58.115 1.00 15.48 C ANISOU 2106 CA SER A 305 2005 1845 2031 213 -59 598 C ATOM 2107 C SER A 305 -44.589 37.775 57.131 1.00 20.27 C ANISOU 2107 C SER A 305 2616 2459 2628 233 -89 626 C ATOM 2108 O SER A 305 -44.430 38.734 56.370 1.00 20.19 O ANISOU 2108 O SER A 305 2630 2430 2611 237 -95 656 O ATOM 2109 CB SER A 305 -42.340 36.699 57.371 1.00 17.78 C ANISOU 2109 CB SER A 305 2312 2152 2291 183 -44 597 C ATOM 2110 OG SER A 305 -42.747 35.445 56.844 1.00 22.54 O ANISOU 2110 OG SER A 305 2903 2791 2869 176 -54 587 O ATOM 2111 N GLY A 306 -45.679 37.003 57.124 1.00 16.83 N ANISOU 2111 N GLY A 306 2155 2051 2190 245 -108 618 N ATOM 2112 CA GLY A 306 -46.786 37.216 56.195 1.00 16.67 C ANISOU 2112 CA GLY A 306 2131 2042 2159 263 -141 644 C ATOM 2113 C GLY A 306 -46.544 36.586 54.837 1.00 20.08 C ANISOU 2113 C GLY A 306 2582 2501 2548 243 -153 657 C ATOM 2114 O GLY A 306 -47.367 36.723 53.931 1.00 20.01 O ANISOU 2114 O GLY A 306 2575 2505 2523 254 -182 680 O ATOM 2115 N VAL A 307 -45.404 35.879 54.686 1.00 16.84 N ANISOU 2115 N VAL A 307 2184 2100 2115 214 -129 642 N ATOM 2116 CA VAL A 307 -45.038 35.237 53.420 1.00 16.60 C ANISOU 2116 CA VAL A 307 2173 2093 2040 192 -134 651 C ATOM 2117 C VAL A 307 -45.897 33.988 53.171 1.00 19.86 C ANISOU 2117 C VAL A 307 2565 2542 2437 190 -154 635 C ATOM 2118 O VAL A 307 -45.927 33.078 54.007 1.00 19.55 O ANISOU 2118 O VAL A 307 2502 2514 2411 184 -144 605 O ATOM 2119 CB VAL A 307 -43.509 34.914 53.356 1.00 19.80 C ANISOU 2119 CB VAL A 307 2598 2494 2431 164 -99 639 C ATOM 2120 CG1 VAL A 307 -43.154 34.192 52.057 1.00 19.47 C ANISOU 2120 CG1 VAL A 307 2577 2478 2342 142 -101 645 C ATOM 2121 CG2 VAL A 307 -42.676 36.185 53.514 1.00 19.77 C ANISOU 2121 CG2 VAL A 307 2615 2454 2442 163 -81 657 C ATOM 2122 N ALA A 308 -46.615 33.960 52.034 1.00 15.66 N ANISOU 2122 N ALA A 308 2042 2029 1878 193 -185 656 N ATOM 2123 CA ALA A 308 -47.461 32.825 51.663 1.00 15.26 C ANISOU 2123 CA ALA A 308 1974 2014 1810 188 -208 644 C ATOM 2124 C ALA A 308 -46.609 31.614 51.256 1.00 19.08 C ANISOU 2124 C ALA A 308 2471 2517 2261 157 -188 621 C ATOM 2125 O ALA A 308 -45.442 31.777 50.874 1.00 17.97 O ANISOU 2125 O ALA A 308 2357 2367 2103 141 -163 624 O ATOM 2126 CB ALA A 308 -48.389 33.218 50.522 1.00 16.12 C ANISOU 2126 CB ALA A 308 2093 2136 1897 198 -248 675 C ATOM 2127 N VAL A 309 -47.186 30.394 51.349 1.00 15.73 N ANISOU 2127 N VAL A 309 2025 2119 1831 149 -199 597 N ATOM 2128 CA VAL A 309 -46.472 29.172 50.971 1.00 15.18 C ANISOU 2128 CA VAL A 309 1967 2067 1733 122 -182 573 C ATOM 2129 C VAL A 309 -46.032 29.223 49.496 1.00 18.40 C ANISOU 2129 C VAL A 309 2413 2486 2091 106 -186 591 C ATOM 2130 O VAL A 309 -46.804 29.648 48.630 1.00 17.50 O ANISOU 2130 O VAL A 309 2310 2382 1957 113 -219 616 O ATOM 2131 CB VAL A 309 -47.294 27.872 51.300 1.00 18.48 C ANISOU 2131 CB VAL A 309 2356 2510 2156 116 -195 546 C ATOM 2132 CG1 VAL A 309 -48.536 27.757 50.410 1.00 18.35 C ANISOU 2132 CG1 VAL A 309 2336 2518 2120 121 -239 560 C ATOM 2133 CG2 VAL A 309 -46.419 26.624 51.181 1.00 18.02 C ANISOU 2133 CG2 VAL A 309 2308 2462 2078 90 -170 518 C ATOM 2134 N SER A 310 -44.770 28.872 49.231 1.00 14.56 N ANISOU 2134 N SER A 310 1950 1997 1587 85 -152 581 N ATOM 2135 CA SER A 310 -44.246 28.823 47.872 1.00 14.23 C ANISOU 2135 CA SER A 310 1946 1965 1495 68 -149 593 C ATOM 2136 C SER A 310 -44.785 27.573 47.155 1.00 18.08 C ANISOU 2136 C SER A 310 2436 2484 1949 53 -167 575 C ATOM 2137 O SER A 310 -45.636 26.871 47.707 1.00 18.33 O ANISOU 2137 O SER A 310 2438 2527 1998 57 -185 557 O ATOM 2138 CB SER A 310 -42.721 28.792 47.899 1.00 16.90 C ANISOU 2138 CB SER A 310 2302 2290 1829 51 -104 585 C ATOM 2139 OG SER A 310 -42.251 27.594 48.492 1.00 21.68 O ANISOU 2139 OG SER A 310 2891 2902 2445 39 -82 549 O ATOM 2140 N SER A 311 -44.271 27.278 45.939 1.00 14.58 N ANISOU 2140 N SER A 311 2029 2054 1456 33 -161 579 N ATOM 2141 CA ASER A 311 -44.680 26.077 45.207 0.50 14.53 C ANISOU 2141 CA ASER A 311 2030 2075 1414 16 -175 559 C ATOM 2142 CA BSER A 311 -44.669 26.076 45.202 0.50 14.42 C ANISOU 2142 CA BSER A 311 2017 2062 1400 16 -174 559 C ATOM 2143 C SER A 311 -44.065 24.825 45.849 1.00 18.40 C ANISOU 2143 C SER A 311 2506 2567 1918 3 -144 518 C ATOM 2144 O SER A 311 -44.492 23.705 45.553 1.00 18.22 O ANISOU 2144 O SER A 311 2481 2563 1877 -10 -155 495 O ATOM 2145 CB ASER A 311 -44.276 26.177 43.738 0.50 18.41 C ANISOU 2145 CB ASER A 311 2568 2579 1847 -1 -174 574 C ATOM 2146 CB BSER A 311 -44.238 26.177 43.745 0.50 17.94 C ANISOU 2146 CB BSER A 311 2509 2519 1788 -1 -173 574 C ATOM 2147 OG ASER A 311 -42.870 26.265 43.589 0.50 27.66 O ANISOU 2147 OG ASER A 311 3762 3738 3009 -13 -127 570 O ATOM 2148 OG BSER A 311 -44.853 27.286 43.114 0.50 26.43 O ANISOU 2148 OG BSER A 311 3600 3594 2849 11 -205 613 O ATOM 2149 N VAL A 312 -43.085 25.022 46.770 1.00 15.15 N ANISOU 2149 N VAL A 312 2083 2133 1539 6 -107 510 N ATOM 2150 CA VAL A 312 -42.441 23.928 47.492 1.00 14.69 C ANISOU 2150 CA VAL A 312 2009 2073 1499 -3 -78 475 C ATOM 2151 C VAL A 312 -43.370 23.398 48.611 1.00 18.74 C ANISOU 2151 C VAL A 312 2482 2587 2050 8 -96 458 C ATOM 2152 O VAL A 312 -43.339 23.903 49.742 1.00 17.43 O ANISOU 2152 O VAL A 312 2293 2405 1925 22 -90 461 O ATOM 2153 CB VAL A 312 -41.041 24.344 48.046 1.00 17.97 C ANISOU 2153 CB VAL A 312 2426 2465 1936 -4 -35 475 C ATOM 2154 CG1 VAL A 312 -40.352 23.164 48.744 1.00 17.68 C ANISOU 2154 CG1 VAL A 312 2374 2428 1918 -13 -7 440 C ATOM 2155 CG2 VAL A 312 -40.156 24.906 46.933 1.00 17.87 C ANISOU 2155 CG2 VAL A 312 2451 2451 1887 -16 -15 493 C ATOM 2156 N HIS A 313 -44.258 22.454 48.256 1.00 16.73 N ANISOU 2156 N HIS A 313 2223 2354 1780 0 -120 444 N ATOM 2157 CA HIS A 313 -45.164 21.784 49.203 1.00 16.69 C ANISOU 2157 CA HIS A 313 2182 2354 1807 6 -136 426 C ATOM 2158 C HIS A 313 -45.767 20.527 48.540 1.00 20.96 C ANISOU 2158 C HIS A 313 2727 2917 2320 -13 -154 405 C ATOM 2159 O HIS A 313 -45.877 20.472 47.309 1.00 21.12 O ANISOU 2159 O HIS A 313 2776 2952 2296 -24 -168 411 O ATOM 2160 CB HIS A 313 -46.289 22.745 49.677 1.00 17.65 C ANISOU 2160 CB HIS A 313 2279 2474 1954 28 -168 449 C ATOM 2161 CG HIS A 313 -47.251 23.135 48.598 1.00 21.76 C ANISOU 2161 CG HIS A 313 2810 3012 2445 30 -208 470 C ATOM 2162 ND1 HIS A 313 -48.332 22.331 48.268 1.00 23.88 N ANISOU 2162 ND1 HIS A 313 3066 3303 2704 22 -240 460 N ATOM 2163 CD2 HIS A 313 -47.312 24.268 47.863 1.00 24.32 C ANISOU 2163 CD2 HIS A 313 3155 3333 2752 39 -223 503 C ATOM 2164 CE1 HIS A 313 -48.987 22.980 47.319 1.00 23.98 C ANISOU 2164 CE1 HIS A 313 3092 3328 2692 27 -275 486 C ATOM 2165 NE2 HIS A 313 -48.410 24.148 47.037 1.00 24.55 N ANISOU 2165 NE2 HIS A 313 3186 3385 2758 37 -265 513 N ATOM 2166 N PRO A 314 -46.140 19.486 49.330 1.00 16.98 N ANISOU 2166 N PRO A 314 2197 2415 1839 -17 -153 379 N ATOM 2167 CA PRO A 314 -46.719 18.280 48.710 1.00 16.49 C ANISOU 2167 CA PRO A 314 2140 2373 1754 -36 -170 357 C ATOM 2168 C PRO A 314 -48.122 18.527 48.160 1.00 19.50 C ANISOU 2168 C PRO A 314 2512 2774 2123 -34 -219 372 C ATOM 2169 O PRO A 314 -48.831 19.409 48.650 1.00 19.01 O ANISOU 2169 O PRO A 314 2426 2709 2086 -15 -238 393 O ATOM 2170 CB PRO A 314 -46.736 17.270 49.854 1.00 17.92 C ANISOU 2170 CB PRO A 314 2294 2546 1970 -39 -155 330 C ATOM 2171 CG PRO A 314 -46.820 18.097 51.087 1.00 22.13 C ANISOU 2171 CG PRO A 314 2798 3064 2546 -18 -149 343 C ATOM 2172 CD PRO A 314 -46.055 19.359 50.805 1.00 17.73 C ANISOU 2172 CD PRO A 314 2260 2496 1982 -6 -137 368 C ATOM 2173 N GLU A 315 -48.528 17.744 47.130 1.00 15.54 N ANISOU 2173 N GLU A 315 2030 2293 1584 -55 -239 360 N ATOM 2174 CA GLU A 315 -49.882 17.816 46.564 1.00 15.21 C ANISOU 2174 CA GLU A 315 1977 2272 1529 -56 -289 371 C ATOM 2175 C GLU A 315 -50.917 17.373 47.614 1.00 17.45 C ANISOU 2175 C GLU A 315 2214 2559 1857 -51 -305 361 C ATOM 2176 O GLU A 315 -51.936 18.039 47.799 1.00 16.58 O ANISOU 2176 O GLU A 315 2077 2457 1766 -36 -336 381 O ATOM 2177 CB GLU A 315 -49.986 16.933 45.299 1.00 17.07 C ANISOU 2177 CB GLU A 315 2246 2528 1713 -83 -304 355 C ATOM 2178 CG GLU A 315 -51.365 16.947 44.653 1.00 30.97 C ANISOU 2178 CG GLU A 315 3996 4313 3458 -88 -360 366 C ATOM 2179 CD GLU A 315 -51.501 16.062 43.427 1.00 51.94 C ANISOU 2179 CD GLU A 315 6686 6989 6062 -117 -378 348 C ATOM 2180 OE1 GLU A 315 -50.731 16.264 42.460 1.00 46.81 O ANISOU 2180 OE1 GLU A 315 6080 6340 5365 -125 -366 352 O ATOM 2181 OE2 GLU A 315 -52.445 15.239 43.393 1.00 44.33 O ANISOU 2181 OE2 GLU A 315 5704 6040 5101 -132 -407 331 O ATOM 2182 N LYS A 316 -50.629 16.262 48.319 1.00 13.24 N ANISOU 2182 N LYS A 316 1669 2018 1342 -63 -281 331 N ATOM 2183 CA LYS A 316 -51.487 15.758 49.392 1.00 12.47 C ANISOU 2183 CA LYS A 316 1530 1922 1287 -60 -289 320 C ATOM 2184 C LYS A 316 -50.719 15.726 50.697 1.00 15.32 C ANISOU 2184 C LYS A 316 1876 2259 1685 -49 -249 311 C ATOM 2185 O LYS A 316 -49.521 15.425 50.701 1.00 13.87 O ANISOU 2185 O LYS A 316 1716 2063 1493 -54 -214 300 O ATOM 2186 CB LYS A 316 -52.020 14.349 49.051 1.00 15.35 C ANISOU 2186 CB LYS A 316 1893 2299 1639 -87 -303 292 C ATOM 2187 CG LYS A 316 -52.924 14.315 47.825 1.00 25.14 C ANISOU 2187 CG LYS A 316 3143 3565 2843 -101 -349 298 C ATOM 2188 CD LYS A 316 -53.341 12.885 47.479 1.00 32.78 C ANISOU 2188 CD LYS A 316 4115 4543 3798 -131 -360 267 C ATOM 2189 CE LYS A 316 -54.222 12.822 46.251 1.00 45.12 C ANISOU 2189 CE LYS A 316 5689 6132 5323 -147 -408 272 C ATOM 2190 NZ LYS A 316 -53.487 13.216 45.018 1.00 55.19 N ANISOU 2190 NZ LYS A 316 7014 7411 6544 -152 -406 280 N ATOM 2191 N VAL A 317 -51.385 16.070 51.811 1.00 13.09 N ANISOU 2191 N VAL A 317 1556 1974 1445 -33 -252 318 N ATOM 2192 CA VAL A 317 -50.719 16.127 53.119 1.00 13.14 C ANISOU 2192 CA VAL A 317 1548 1958 1485 -22 -217 312 C ATOM 2193 C VAL A 317 -51.704 15.834 54.263 1.00 17.71 C ANISOU 2193 C VAL A 317 2086 2539 2104 -17 -223 306 C ATOM 2194 O VAL A 317 -52.905 16.094 54.128 1.00 18.51 O ANISOU 2194 O VAL A 317 2163 2656 2213 -12 -254 317 O ATOM 2195 CB VAL A 317 -49.992 17.501 53.324 1.00 17.57 C ANISOU 2195 CB VAL A 317 2119 2503 2052 0 -202 335 C ATOM 2196 CG1 VAL A 317 -51.002 18.630 53.567 1.00 17.59 C ANISOU 2196 CG1 VAL A 317 2098 2510 2075 22 -227 359 C ATOM 2197 CG2 VAL A 317 -48.974 17.423 54.466 1.00 17.04 C ANISOU 2197 CG2 VAL A 317 2049 2414 2010 5 -163 324 C ATOM 2198 N ASP A 318 -51.188 15.304 55.398 1.00 13.42 N ANISOU 2198 N ASP A 318 1533 1980 1585 -17 -193 291 N ATOM 2199 CA ASP A 318 -51.980 15.121 56.615 1.00 12.46 C ANISOU 2199 CA ASP A 318 1374 1858 1501 -11 -192 288 C ATOM 2200 C ASP A 318 -52.543 16.489 57.049 1.00 17.08 C ANISOU 2200 C ASP A 318 1940 2443 2108 16 -201 311 C ATOM 2201 O ASP A 318 -51.796 17.466 57.105 1.00 16.51 O ANISOU 2201 O ASP A 318 1883 2356 2034 31 -188 324 O ATOM 2202 CB ASP A 318 -51.101 14.519 57.736 1.00 13.23 C ANISOU 2202 CB ASP A 318 1473 1937 1617 -14 -156 272 C ATOM 2203 CG ASP A 318 -51.865 14.116 58.990 1.00 16.80 C ANISOU 2203 CG ASP A 318 1891 2389 2103 -12 -151 265 C ATOM 2204 OD1 ASP A 318 -52.552 14.985 59.570 1.00 17.37 O ANISOU 2204 OD1 ASP A 318 1940 2463 2196 6 -157 279 O ATOM 2205 OD2 ASP A 318 -51.647 12.994 59.476 1.00 18.68 O ANISOU 2205 OD2 ASP A 318 2128 2621 2347 -27 -136 247 O ATOM 2206 N PRO A 319 -53.889 16.607 57.250 1.00 14.50 N ANISOU 2206 N PRO A 319 1578 2130 1800 22 -224 317 N ATOM 2207 CA PRO A 319 -54.477 17.943 57.525 1.00 14.22 C ANISOU 2207 CA PRO A 319 1524 2093 1784 50 -235 340 C ATOM 2208 C PRO A 319 -53.889 18.638 58.759 1.00 17.44 C ANISOU 2208 C PRO A 319 1930 2479 2218 69 -203 342 C ATOM 2209 O PRO A 319 -53.921 19.870 58.843 1.00 17.75 O ANISOU 2209 O PRO A 319 1968 2509 2266 92 -205 360 O ATOM 2210 CB PRO A 319 -55.968 17.646 57.692 1.00 16.22 C ANISOU 2210 CB PRO A 319 1737 2366 2060 50 -260 340 C ATOM 2211 CG PRO A 319 -56.185 16.369 56.944 1.00 20.78 C ANISOU 2211 CG PRO A 319 2321 2960 2615 19 -275 324 C ATOM 2212 CD PRO A 319 -54.934 15.570 57.127 1.00 15.86 C ANISOU 2212 CD PRO A 319 1728 2320 1977 3 -245 305 C ATOM 2213 N ARG A 320 -53.327 17.858 59.699 1.00 12.59 N ANISOU 2213 N ARG A 320 1316 1855 1614 58 -175 323 N ATOM 2214 CA ARG A 320 -52.732 18.406 60.924 1.00 12.19 C ANISOU 2214 CA ARG A 320 1264 1784 1584 73 -146 322 C ATOM 2215 C ARG A 320 -51.391 19.109 60.637 1.00 16.02 C ANISOU 2215 C ARG A 320 1782 2251 2053 78 -131 329 C ATOM 2216 O ARG A 320 -51.080 20.115 61.272 1.00 15.49 O ANISOU 2216 O ARG A 320 1717 2169 2001 95 -119 338 O ATOM 2217 CB ARG A 320 -52.535 17.291 61.974 1.00 12.49 C ANISOU 2217 CB ARG A 320 1293 1818 1635 59 -124 301 C ATOM 2218 CG ARG A 320 -53.835 16.632 62.418 1.00 20.84 C ANISOU 2218 CG ARG A 320 2316 2890 2710 53 -134 295 C ATOM 2219 CD ARG A 320 -53.584 15.367 63.225 1.00 27.38 C ANISOU 2219 CD ARG A 320 3142 3715 3546 34 -114 276 C ATOM 2220 NE ARG A 320 -53.038 14.288 62.394 1.00 23.35 N ANISOU 2220 NE ARG A 320 2654 3207 3012 10 -118 264 N ATOM 2221 CZ ARG A 320 -52.868 13.039 62.820 1.00 25.65 C ANISOU 2221 CZ ARG A 320 2946 3495 3306 -9 -105 247 C ATOM 2222 NH1 ARG A 320 -53.198 12.704 64.060 1.00 3.95 N ANISOU 2222 NH1 ARG A 320 386 610 506 -23 -17 167 N ATOM 2223 NH2 ARG A 320 -52.374 12.116 62.007 1.00 13.54 N ANISOU 2223 NH2 ARG A 320 1433 1960 1751 -28 -108 235 N ATOM 2224 N ALA A 321 -50.598 18.570 59.666 1.00 12.78 N ANISOU 2224 N ALA A 321 1400 1844 1614 61 -131 324 N ATOM 2225 CA ALA A 321 -49.244 19.073 59.357 1.00 12.90 C ANISOU 2225 CA ALA A 321 1445 1843 1614 61 -113 329 C ATOM 2226 C ALA A 321 -49.182 20.619 59.094 1.00 16.19 C ANISOU 2226 C ALA A 321 1870 2251 2033 82 -119 353 C ATOM 2227 O ALA A 321 -48.390 21.310 59.742 1.00 15.38 O ANISOU 2227 O ALA A 321 1774 2128 1941 91 -100 357 O ATOM 2228 CB ALA A 321 -48.646 18.306 58.183 1.00 14.01 C ANISOU 2228 CB ALA A 321 1611 1991 1722 41 -115 322 C ATOM 2229 N PRO A 322 -50.035 21.193 58.172 1.00 12.67 N ANISOU 2229 N PRO A 322 1422 1816 1576 90 -149 371 N ATOM 2230 CA PRO A 322 -49.964 22.651 57.928 1.00 12.48 C ANISOU 2230 CA PRO A 322 1407 1780 1555 110 -154 396 C ATOM 2231 C PRO A 322 -50.491 23.479 59.104 1.00 16.13 C ANISOU 2231 C PRO A 322 1846 2229 2053 133 -148 400 C ATOM 2232 O PRO A 322 -50.310 24.700 59.127 1.00 15.24 O ANISOU 2232 O PRO A 322 1742 2100 1948 150 -147 417 O ATOM 2233 CB PRO A 322 -50.824 22.847 56.660 1.00 14.42 C ANISOU 2233 CB PRO A 322 1655 2044 1780 111 -190 413 C ATOM 2234 CG PRO A 322 -51.048 21.460 56.111 1.00 18.96 C ANISOU 2234 CG PRO A 322 2231 2640 2334 87 -199 394 C ATOM 2235 CD PRO A 322 -51.016 20.549 57.283 1.00 14.40 C ANISOU 2235 CD PRO A 322 1633 2059 1779 79 -178 371 C ATOM 2236 N LYS A 323 -51.148 22.821 60.083 1.00 12.39 N ANISOU 2236 N LYS A 323 1344 1762 1602 133 -143 384 N ATOM 2237 CA LYS A 323 -51.626 23.504 61.287 1.00 11.72 C ANISOU 2237 CA LYS A 323 1237 1664 1550 153 -133 384 C ATOM 2238 C LYS A 323 -50.587 23.431 62.413 1.00 14.85 C ANISOU 2238 C LYS A 323 1644 2042 1956 149 -100 370 C ATOM 2239 O LYS A 323 -50.514 24.339 63.245 1.00 14.07 O ANISOU 2239 O LYS A 323 1543 1926 1876 166 -88 373 O ATOM 2240 CB LYS A 323 -52.979 22.940 61.742 1.00 14.32 C ANISOU 2240 CB LYS A 323 1530 2012 1899 156 -144 377 C ATOM 2241 CG LYS A 323 -54.123 23.322 60.817 1.00 26.59 C ANISOU 2241 CG LYS A 323 3068 3582 3453 167 -178 395 C ATOM 2242 CD LYS A 323 -55.470 23.040 61.441 1.00 39.48 C ANISOU 2242 CD LYS A 323 4658 5229 5113 174 -186 390 C ATOM 2243 CE LYS A 323 -56.603 23.554 60.584 1.00 52.82 C ANISOU 2243 CE LYS A 323 6329 6934 6808 189 -222 410 C ATOM 2244 NZ LYS A 323 -57.924 23.333 61.229 1.00 62.01 N ANISOU 2244 NZ LYS A 323 7446 8111 8004 198 -227 406 N ATOM 2245 N ILE A 324 -49.727 22.397 62.388 1.00 11.63 N ANISOU 2245 N ILE A 324 1249 1637 1533 127 -88 355 N ATOM 2246 CA ILE A 324 -48.607 22.309 63.329 1.00 11.34 C ANISOU 2246 CA ILE A 324 1223 1583 1502 122 -60 344 C ATOM 2247 C ILE A 324 -47.448 23.180 62.833 1.00 14.52 C ANISOU 2247 C ILE A 324 1653 1969 1893 123 -53 355 C ATOM 2248 O ILE A 324 -46.906 23.986 63.598 1.00 13.88 O ANISOU 2248 O ILE A 324 1579 1870 1827 132 -39 356 O ATOM 2249 CB ILE A 324 -48.156 20.824 63.548 1.00 14.42 C ANISOU 2249 CB ILE A 324 1613 1980 1884 100 -50 324 C ATOM 2250 CG1 ILE A 324 -49.347 19.931 63.995 1.00 15.11 C ANISOU 2250 CG1 ILE A 324 1674 2084 1984 96 -57 314 C ATOM 2251 CG2 ILE A 324 -46.989 20.749 64.557 1.00 14.86 C ANISOU 2251 CG2 ILE A 324 1679 2020 1949 96 -25 314 C ATOM 2252 CD1 ILE A 324 -49.017 18.392 64.065 1.00 19.67 C ANISOU 2252 CD1 ILE A 324 2252 2667 2552 73 -50 296 C ATOM 2253 N PHE A 325 -47.089 23.041 61.537 1.00 10.79 N ANISOU 2253 N PHE A 325 1199 1504 1395 113 -62 363 N ATOM 2254 CA PHE A 325 -45.948 23.756 60.966 1.00 10.38 C ANISOU 2254 CA PHE A 325 1175 1439 1332 111 -52 374 C ATOM 2255 C PHE A 325 -46.370 24.729 59.873 1.00 15.27 C ANISOU 2255 C PHE A 325 1805 2058 1937 121 -72 398 C ATOM 2256 O PHE A 325 -47.087 24.346 58.943 1.00 14.78 O ANISOU 2256 O PHE A 325 1742 2015 1858 117 -93 403 O ATOM 2257 CB PHE A 325 -44.902 22.765 60.420 1.00 11.57 C ANISOU 2257 CB PHE A 325 1341 1594 1461 89 -39 363 C ATOM 2258 CG PHE A 325 -44.430 21.742 61.424 1.00 12.13 C ANISOU 2258 CG PHE A 325 1402 1662 1544 80 -22 341 C ATOM 2259 CD1 PHE A 325 -43.447 22.059 62.356 1.00 14.07 C ANISOU 2259 CD1 PHE A 325 1650 1891 1805 80 -2 337 C ATOM 2260 CD2 PHE A 325 -44.919 20.441 61.397 1.00 13.57 C ANISOU 2260 CD2 PHE A 325 1574 1860 1722 69 -26 326 C ATOM 2261 CE1 PHE A 325 -42.991 21.104 63.266 1.00 14.67 C ANISOU 2261 CE1 PHE A 325 1718 1965 1891 72 12 319 C ATOM 2262 CE2 PHE A 325 -44.457 19.484 62.305 1.00 16.09 C ANISOU 2262 CE2 PHE A 325 1886 2176 2053 60 -10 308 C ATOM 2263 CZ PHE A 325 -43.500 19.822 63.236 1.00 14.24 C ANISOU 2263 CZ PHE A 325 1654 1924 1832 62 8 306 C ATOM 2264 N GLN A 326 -45.890 25.981 59.958 1.00 12.71 N ANISOU 2264 N GLN A 326 1494 1714 1621 132 -66 413 N ATOM 2265 CA GLN A 326 -46.143 26.994 58.938 1.00 12.88 C ANISOU 2265 CA GLN A 326 1532 1733 1631 141 -82 439 C ATOM 2266 C GLN A 326 -44.965 27.046 57.938 1.00 17.67 C ANISOU 2266 C GLN A 326 2168 2335 2209 125 -71 447 C ATOM 2267 O GLN A 326 -43.888 26.528 58.235 1.00 16.94 O ANISOU 2267 O GLN A 326 2083 2239 2115 110 -48 433 O ATOM 2268 CB GLN A 326 -46.375 28.382 59.590 1.00 13.94 C ANISOU 2268 CB GLN A 326 1664 1843 1791 164 -82 452 C ATOM 2269 CG GLN A 326 -45.176 28.909 60.386 1.00 22.75 C ANISOU 2269 CG GLN A 326 2791 2933 2919 159 -55 447 C ATOM 2270 CD GLN A 326 -45.470 30.248 61.028 1.00 35.01 C ANISOU 2270 CD GLN A 326 4344 4461 4498 181 -55 457 C ATOM 2271 OE1 GLN A 326 -46.574 30.790 60.919 1.00 30.75 O ANISOU 2271 OE1 GLN A 326 3793 3922 3969 201 -73 469 O ATOM 2272 NE2 GLN A 326 -44.487 30.804 61.718 1.00 22.41 N ANISOU 2272 NE2 GLN A 326 2759 2842 2914 176 -35 452 N ATOM 2273 N PRO A 327 -45.148 27.664 56.738 1.00 15.38 N ANISOU 2273 N PRO A 327 1898 2049 1897 127 -87 471 N ATOM 2274 CA PRO A 327 -44.039 27.690 55.754 1.00 15.27 C ANISOU 2274 CA PRO A 327 1915 2034 1854 110 -74 479 C ATOM 2275 C PRO A 327 -42.827 28.492 56.243 1.00 18.80 C ANISOU 2275 C PRO A 327 2373 2454 2315 108 -47 483 C ATOM 2276 O PRO A 327 -42.941 29.282 57.189 1.00 18.01 O ANISOU 2276 O PRO A 327 2263 2334 2244 122 -45 484 O ATOM 2277 CB PRO A 327 -44.678 28.338 54.513 1.00 17.49 C ANISOU 2277 CB PRO A 327 2213 2322 2112 117 -100 506 C ATOM 2278 CG PRO A 327 -46.158 28.242 54.738 1.00 21.82 C ANISOU 2278 CG PRO A 327 2735 2883 2673 133 -130 508 C ATOM 2279 CD PRO A 327 -46.366 28.303 56.201 1.00 17.11 C ANISOU 2279 CD PRO A 327 2111 2274 2115 145 -119 492 C ATOM 2280 N GLY A 328 -41.682 28.303 55.570 1.00 14.61 N ANISOU 2280 N GLY A 328 1864 1924 1764 89 -28 484 N ATOM 2281 CA GLY A 328 -40.449 29.023 55.880 1.00 14.23 C ANISOU 2281 CA GLY A 328 1827 1852 1727 83 -3 488 C ATOM 2282 C GLY A 328 -40.652 30.518 56.002 1.00 17.89 C ANISOU 2282 C GLY A 328 2299 2292 2205 98 -10 512 C ATOM 2283 O GLY A 328 -41.365 31.120 55.196 1.00 18.55 O ANISOU 2283 O GLY A 328 2395 2377 2276 108 -30 535 O ATOM 2284 N ILE A 329 -40.057 31.125 57.033 1.00 13.19 N ANISOU 2284 N ILE A 329 1699 1673 1640 100 5 507 N ATOM 2285 CA ILE A 329 -40.256 32.543 57.325 1.00 13.20 C ANISOU 2285 CA ILE A 329 1708 1648 1661 114 0 526 C ATOM 2286 C ILE A 329 -39.680 33.471 56.214 1.00 18.10 C ANISOU 2286 C ILE A 329 2359 2255 2263 107 4 555 C ATOM 2287 O ILE A 329 -40.171 34.585 56.030 1.00 17.40 O ANISOU 2287 O ILE A 329 2281 2148 2181 122 -8 578 O ATOM 2288 CB ILE A 329 -39.705 32.899 58.747 1.00 15.69 C ANISOU 2288 CB ILE A 329 2012 1941 2010 115 16 509 C ATOM 2289 CG1 ILE A 329 -40.230 34.279 59.230 1.00 16.14 C ANISOU 2289 CG1 ILE A 329 2073 1969 2090 135 7 523 C ATOM 2290 CG2 ILE A 329 -38.159 32.813 58.794 1.00 15.53 C ANISOU 2290 CG2 ILE A 329 2000 1913 1989 92 42 504 C ATOM 2291 CD1 ILE A 329 -39.970 34.577 60.727 1.00 21.84 C ANISOU 2291 CD1 ILE A 329 2783 2671 2843 138 18 503 C ATOM 2292 N GLU A 330 -38.678 32.982 55.451 1.00 15.75 N ANISOU 2292 N GLU A 330 2075 1967 1941 85 23 555 N ATOM 2293 CA GLU A 330 -37.999 33.809 54.450 1.00 16.11 C ANISOU 2293 CA GLU A 330 2150 2001 1969 74 32 582 C ATOM 2294 C GLU A 330 -38.617 33.687 53.039 1.00 20.93 C ANISOU 2294 C GLU A 330 2780 2631 2540 75 15 603 C ATOM 2295 O GLU A 330 -38.919 34.706 52.423 1.00 21.35 O ANISOU 2295 O GLU A 330 2855 2672 2586 83 3 632 O ATOM 2296 CB GLU A 330 -36.490 33.501 54.418 1.00 17.32 C ANISOU 2296 CB GLU A 330 2307 2152 2120 50 66 573 C ATOM 2297 CG GLU A 330 -35.688 34.469 53.560 1.00 27.12 C ANISOU 2297 CG GLU A 330 3577 3378 3350 37 81 600 C ATOM 2298 CD GLU A 330 -34.204 34.165 53.493 1.00 50.98 C ANISOU 2298 CD GLU A 330 6599 6398 6371 12 115 592 C ATOM 2299 OE1 GLU A 330 -33.848 32.985 53.270 1.00 39.28 O ANISOU 2299 OE1 GLU A 330 5109 4940 4876 2 127 572 O ATOM 2300 OE2 GLU A 330 -33.401 35.123 53.564 1.00 51.66 O ANISOU 2300 OE2 GLU A 330 6697 6462 6472 2 131 606 O ATOM 2301 N ASN A 331 -38.737 32.441 52.500 1.00 17.27 N ANISOU 2301 N ASN A 331 2314 2197 2049 65 14 587 N ATOM 2302 CA ASN A 331 -39.203 32.248 51.107 1.00 17.41 C ANISOU 2302 CA ASN A 331 2355 2236 2024 61 -2 604 C ATOM 2303 C ASN A 331 -40.547 31.459 50.994 1.00 20.53 C ANISOU 2303 C ASN A 331 2735 2656 2410 73 -35 595 C ATOM 2304 O ASN A 331 -41.059 31.272 49.892 1.00 20.34 O ANISOU 2304 O ASN A 331 2728 2650 2350 70 -54 608 O ATOM 2305 CB ASN A 331 -38.104 31.590 50.244 1.00 17.56 C ANISOU 2305 CB ASN A 331 2393 2268 2011 36 26 598 C ATOM 2306 CG ASN A 331 -37.749 30.173 50.656 1.00 30.21 C ANISOU 2306 CG ASN A 331 3976 3887 3615 26 41 562 C ATOM 2307 OD1 ASN A 331 -38.234 29.645 51.661 1.00 25.32 O ANISOU 2307 OD1 ASN A 331 3329 3270 3022 36 32 542 O ATOM 2308 ND2 ASN A 331 -36.894 29.531 49.878 1.00 20.02 N ANISOU 2308 ND2 ASN A 331 2701 2608 2297 7 66 555 N ATOM 2309 N GLY A 332 -41.080 31.014 52.127 1.00 16.54 N ANISOU 2309 N GLY A 332 2199 2152 1936 84 -41 573 N ATOM 2310 CA GLY A 332 -42.366 30.320 52.165 1.00 15.98 C ANISOU 2310 CA GLY A 332 2107 2102 1862 94 -70 564 C ATOM 2311 C GLY A 332 -42.303 28.852 51.774 1.00 18.88 C ANISOU 2311 C GLY A 332 2473 2497 2206 77 -67 539 C ATOM 2312 O GLY A 332 -43.343 28.224 51.557 1.00 17.69 O ANISOU 2312 O GLY A 332 2310 2366 2046 81 -93 533 O ATOM 2313 N ASP A 333 -41.078 28.279 51.690 1.00 15.77 N ANISOU 2313 N ASP A 333 2088 2101 1802 58 -35 524 N ATOM 2314 CA ASP A 333 -40.925 26.848 51.394 1.00 15.24 C ANISOU 2314 CA ASP A 333 2019 2056 1716 42 -27 498 C ATOM 2315 C ASP A 333 -41.449 26.010 52.543 1.00 17.18 C ANISOU 2315 C ASP A 333 2232 2306 1991 48 -32 472 C ATOM 2316 O ASP A 333 -41.122 26.277 53.701 1.00 16.35 O ANISOU 2316 O ASP A 333 2109 2184 1920 55 -19 465 O ATOM 2317 CB ASP A 333 -39.451 26.492 51.112 1.00 17.22 C ANISOU 2317 CB ASP A 333 2285 2303 1956 24 11 488 C ATOM 2318 CG ASP A 333 -38.924 26.989 49.776 1.00 27.61 C ANISOU 2318 CG ASP A 333 3636 3621 3233 12 20 510 C ATOM 2319 OD1 ASP A 333 -39.714 27.581 49.007 1.00 28.98 O ANISOU 2319 OD1 ASP A 333 3826 3801 3384 18 -7 533 O ATOM 2320 OD2 ASP A 333 -37.731 26.763 49.490 1.00 31.84 O ANISOU 2320 OD2 ASP A 333 4184 4154 3761 -3 53 503 O ATOM 2321 N TRP A 334 -42.300 25.026 52.240 1.00 13.07 N ANISOU 2321 N TRP A 334 1704 1807 1456 44 -51 459 N ATOM 2322 CA TRP A 334 -42.802 24.123 53.255 1.00 12.36 C ANISOU 2322 CA TRP A 334 1584 1721 1391 47 -54 435 C ATOM 2323 C TRP A 334 -42.159 22.773 53.090 1.00 16.41 C ANISOU 2323 C TRP A 334 2101 2243 1891 29 -34 408 C ATOM 2324 O TRP A 334 -42.640 21.947 52.310 1.00 16.73 O ANISOU 2324 O TRP A 334 2149 2302 1905 18 -47 399 O ATOM 2325 CB TRP A 334 -44.335 24.015 53.191 1.00 11.20 C ANISOU 2325 CB TRP A 334 1420 1590 1245 57 -90 438 C ATOM 2326 CG TRP A 334 -44.950 23.470 54.446 1.00 11.64 C ANISOU 2326 CG TRP A 334 1442 1645 1335 64 -93 420 C ATOM 2327 CD1 TRP A 334 -45.354 24.181 55.538 1.00 14.22 C ANISOU 2327 CD1 TRP A 334 1747 1958 1696 82 -94 425 C ATOM 2328 CD2 TRP A 334 -45.210 22.090 54.745 1.00 11.65 C ANISOU 2328 CD2 TRP A 334 1429 1659 1337 52 -91 394 C ATOM 2329 NE1 TRP A 334 -45.869 23.331 56.494 1.00 13.43 N ANISOU 2329 NE1 TRP A 334 1620 1864 1617 82 -93 404 N ATOM 2330 CE2 TRP A 334 -45.810 22.043 56.024 1.00 15.06 C ANISOU 2330 CE2 TRP A 334 1831 2086 1805 63 -93 386 C ATOM 2331 CE3 TRP A 334 -45.046 20.888 54.030 1.00 13.21 C ANISOU 2331 CE3 TRP A 334 1638 1871 1508 32 -89 376 C ATOM 2332 CZ2 TRP A 334 -46.203 20.840 56.622 1.00 14.41 C ANISOU 2332 CZ2 TRP A 334 1730 2013 1733 55 -91 363 C ATOM 2333 CZ3 TRP A 334 -45.446 19.701 54.620 1.00 14.81 C ANISOU 2333 CZ3 TRP A 334 1822 2081 1724 25 -89 353 C ATOM 2334 CH2 TRP A 334 -46.015 19.683 55.901 1.00 15.28 C ANISOU 2334 CH2 TRP A 334 1851 2135 1819 35 -91 348 C ATOM 2335 N LYS A 335 -40.979 22.604 53.687 1.00 12.09 N ANISOU 2335 N LYS A 335 1552 1682 1360 24 -3 397 N ATOM 2336 CA LYS A 335 -40.240 21.355 53.628 1.00 11.02 C ANISOU 2336 CA LYS A 335 1419 1551 1218 9 19 373 C ATOM 2337 C LYS A 335 -39.524 21.108 54.944 1.00 15.71 C ANISOU 2337 C LYS A 335 1991 2129 1847 12 39 359 C ATOM 2338 O LYS A 335 -39.280 22.052 55.708 1.00 15.43 O ANISOU 2338 O LYS A 335 1949 2079 1836 21 43 370 O ATOM 2339 CB LYS A 335 -39.234 21.359 52.445 1.00 12.66 C ANISOU 2339 CB LYS A 335 1656 1761 1393 -5 41 376 C ATOM 2340 CG LYS A 335 -38.141 22.438 52.553 1.00 22.53 C ANISOU 2340 CG LYS A 335 2913 2993 2653 -3 63 394 C ATOM 2341 CD LYS A 335 -37.099 22.291 51.446 1.00 28.91 C ANISOU 2341 CD LYS A 335 3748 3805 3432 -18 90 394 C ATOM 2342 CE LYS A 335 -35.997 23.317 51.556 1.00 34.76 C ANISOU 2342 CE LYS A 335 4494 4528 4185 -19 114 411 C ATOM 2343 NZ LYS A 335 -36.486 24.688 51.261 1.00 43.05 N ANISOU 2343 NZ LYS A 335 5556 5571 5229 -12 96 442 N ATOM 2344 N GLY A 336 -39.234 19.848 55.225 1.00 12.87 N ANISOU 2344 N GLY A 336 1625 1774 1493 3 51 336 N ATOM 2345 CA GLY A 336 -38.556 19.454 56.448 1.00 12.97 C ANISOU 2345 CA GLY A 336 1619 1773 1537 5 68 323 C ATOM 2346 C GLY A 336 -37.069 19.716 56.411 1.00 17.25 C ANISOU 2346 C GLY A 336 2167 2302 2084 0 98 324 C ATOM 2347 O GLY A 336 -36.429 19.546 55.370 1.00 17.92 O ANISOU 2347 O GLY A 336 2271 2392 2145 -9 114 324 O ATOM 2348 N LEU A 337 -36.504 20.146 57.546 1.00 12.85 N ANISOU 2348 N LEU A 337 1594 1731 1557 6 106 326 N ATOM 2349 CA LEU A 337 -35.070 20.387 57.662 1.00 12.49 C ANISOU 2349 CA LEU A 337 1549 1673 1523 0 132 327 C ATOM 2350 C LEU A 337 -34.325 19.062 57.824 1.00 15.55 C ANISOU 2350 C LEU A 337 1929 2062 1917 -6 151 306 C ATOM 2351 O LEU A 337 -34.622 18.301 58.747 1.00 15.20 O ANISOU 2351 O LEU A 337 1868 2016 1890 -3 145 293 O ATOM 2352 CB LEU A 337 -34.781 21.326 58.873 1.00 12.26 C ANISOU 2352 CB LEU A 337 1506 1627 1524 7 130 335 C ATOM 2353 CG LEU A 337 -33.292 21.604 59.188 1.00 16.74 C ANISOU 2353 CG LEU A 337 2069 2183 2110 1 154 336 C ATOM 2354 CD1 LEU A 337 -32.606 22.282 58.028 1.00 17.55 C ANISOU 2354 CD1 LEU A 337 2190 2284 2194 -8 170 351 C ATOM 2355 CD2 LEU A 337 -33.153 22.452 60.437 1.00 18.00 C ANISOU 2355 CD2 LEU A 337 2216 2326 2297 6 147 341 C ATOM 2356 N VAL A 338 -33.386 18.758 56.896 1.00 12.27 N ANISOU 2356 N VAL A 338 1526 1649 1488 -15 175 303 N ATOM 2357 CA VAL A 338 -32.571 17.533 56.988 1.00 12.07 C ANISOU 2357 CA VAL A 338 1493 1621 1472 -19 197 283 C ATOM 2358 C VAL A 338 -31.819 17.529 58.313 1.00 16.18 C ANISOU 2358 C VAL A 338 1990 2128 2030 -15 202 281 C ATOM 2359 O VAL A 338 -31.253 18.552 58.699 1.00 16.13 O ANISOU 2359 O VAL A 338 1978 2112 2037 -14 205 295 O ATOM 2360 CB VAL A 338 -31.614 17.372 55.771 1.00 15.77 C ANISOU 2360 CB VAL A 338 1978 2093 1920 -28 226 282 C ATOM 2361 CG1 VAL A 338 -30.744 16.125 55.919 1.00 15.12 C ANISOU 2361 CG1 VAL A 338 1886 2006 1852 -30 249 261 C ATOM 2362 CG2 VAL A 338 -32.399 17.330 54.461 1.00 15.99 C ANISOU 2362 CG2 VAL A 338 2034 2136 1906 -34 218 283 C ATOM 2363 N TYR A 339 -31.931 16.430 59.071 1.00 12.63 N ANISOU 2363 N TYR A 339 1526 1677 1596 -12 199 265 N ATOM 2364 CA TYR A 339 -31.485 16.388 60.458 1.00 12.64 C ANISOU 2364 CA TYR A 339 1506 1666 1629 -7 196 265 C ATOM 2365 C TYR A 339 -30.015 15.988 60.637 1.00 18.33 C ANISOU 2365 C TYR A 339 2214 2379 2371 -8 220 260 C ATOM 2366 O TYR A 339 -29.559 14.994 60.066 1.00 18.13 O ANISOU 2366 O TYR A 339 2192 2355 2343 -10 237 247 O ATOM 2367 CB TYR A 339 -32.407 15.465 61.291 1.00 13.30 C ANISOU 2367 CB TYR A 339 1581 1752 1721 -2 179 253 C ATOM 2368 CG TYR A 339 -31.973 15.308 62.732 1.00 14.26 C ANISOU 2368 CG TYR A 339 1684 1863 1872 2 175 252 C ATOM 2369 CD1 TYR A 339 -32.300 16.264 63.687 1.00 15.68 C ANISOU 2369 CD1 TYR A 339 1857 2039 2062 6 161 262 C ATOM 2370 CD2 TYR A 339 -31.288 14.174 63.154 1.00 15.13 C ANISOU 2370 CD2 TYR A 339 1783 1967 1999 3 186 241 C ATOM 2371 CE1 TYR A 339 -31.910 16.122 65.016 1.00 16.28 C ANISOU 2371 CE1 TYR A 339 1918 2106 2161 9 156 261 C ATOM 2372 CE2 TYR A 339 -30.883 14.024 64.478 1.00 15.86 C ANISOU 2372 CE2 TYR A 339 1860 2051 2116 6 180 242 C ATOM 2373 CZ TYR A 339 -31.185 15.007 65.405 1.00 21.81 C ANISOU 2373 CZ TYR A 339 2608 2802 2876 8 165 252 C ATOM 2374 OH TYR A 339 -30.791 14.864 66.712 1.00 20.35 O ANISOU 2374 OH TYR A 339 2411 2610 2712 11 158 252 O ATOM 2375 N GLY A 340 -29.322 16.727 61.504 1.00 16.34 N ANISOU 2375 N GLY A 340 1948 2118 2143 -8 219 269 N ATOM 2376 CA GLY A 340 -28.034 16.332 62.061 1.00 16.92 C ANISOU 2376 CA GLY A 340 2003 2183 2244 -8 233 266 C ATOM 2377 C GLY A 340 -26.817 16.469 61.164 1.00 22.29 C ANISOU 2377 C GLY A 340 2681 2862 2926 -14 262 268 C ATOM 2378 O GLY A 340 -25.884 15.674 61.284 1.00 22.52 O ANISOU 2378 O GLY A 340 2695 2887 2973 -12 279 260 O ATOM 2379 N PRO A 341 -26.683 17.571 60.380 1.00 19.29 N ANISOU 2379 N PRO A 341 2314 2484 2532 -21 270 281 N ATOM 2380 CA PRO A 341 -25.402 17.810 59.701 1.00 19.74 C ANISOU 2380 CA PRO A 341 2366 2540 2595 -28 300 286 C ATOM 2381 C PRO A 341 -24.369 18.359 60.697 1.00 24.32 C ANISOU 2381 C PRO A 341 2921 3109 3211 -31 299 293 C ATOM 2382 O PRO A 341 -24.726 18.670 61.840 1.00 24.56 O ANISOU 2382 O PRO A 341 2943 3134 3255 -27 275 295 O ATOM 2383 CB PRO A 341 -25.760 18.844 58.645 1.00 21.67 C ANISOU 2383 CB PRO A 341 2635 2789 2811 -35 304 300 C ATOM 2384 CG PRO A 341 -26.848 19.643 59.267 1.00 25.47 C ANISOU 2384 CG PRO A 341 3123 3267 3287 -31 273 309 C ATOM 2385 CD PRO A 341 -27.624 18.697 60.176 1.00 20.65 C ANISOU 2385 CD PRO A 341 2503 2658 2685 -22 252 295 C ATOM 2386 N LYS A 342 -23.104 18.502 60.271 1.00 20.13 N ANISOU 2386 N LYS A 342 2378 2577 2694 -37 326 296 N ATOM 2387 CA LYS A 342 -22.077 19.101 61.131 1.00 19.70 C ANISOU 2387 CA LYS A 342 2298 2513 2673 -43 324 305 C ATOM 2388 C LYS A 342 -22.455 20.554 61.485 1.00 23.94 C ANISOU 2388 C LYS A 342 2845 3043 3207 -50 306 320 C ATOM 2389 O LYS A 342 -23.066 21.246 60.667 1.00 24.07 O ANISOU 2389 O LYS A 342 2885 3062 3197 -54 308 329 O ATOM 2390 CB LYS A 342 -20.695 19.040 60.459 1.00 22.15 C ANISOU 2390 CB LYS A 342 2592 2824 2999 -50 359 306 C ATOM 2391 CG LYS A 342 -20.154 17.616 60.315 1.00 28.81 C ANISOU 2391 CG LYS A 342 3421 3670 3855 -40 377 290 C ATOM 2392 CD LYS A 342 -18.781 17.593 59.672 1.00 33.09 C ANISOU 2392 CD LYS A 342 3944 4213 4416 -46 414 292 C ATOM 2393 CE LYS A 342 -18.269 16.185 59.496 1.00 37.43 C ANISOU 2393 CE LYS A 342 4479 4763 4979 -34 434 275 C ATOM 2394 NZ LYS A 342 -16.905 16.165 58.904 1.00 42.31 N ANISOU 2394 NZ LYS A 342 5075 5383 5619 -38 472 276 N ATOM 2395 N ALA A 343 -22.167 20.980 62.739 1.00 20.83 N ANISOU 2395 N ALA A 343 2434 2640 2839 -52 287 323 N ATOM 2396 CA ALA A 343 -22.587 22.298 63.266 1.00 20.59 C ANISOU 2396 CA ALA A 343 2414 2600 2808 -58 267 334 C ATOM 2397 C ALA A 343 -22.273 23.468 62.310 1.00 24.72 C ANISOU 2397 C ALA A 343 2951 3119 3322 -70 283 350 C ATOM 2398 O ALA A 343 -23.072 24.396 62.203 1.00 24.25 O ANISOU 2398 O ALA A 343 2912 3054 3247 -70 271 359 O ATOM 2399 CB ALA A 343 -21.953 22.546 64.624 1.00 21.31 C ANISOU 2399 CB ALA A 343 2484 2683 2930 -62 250 333 C ATOM 2400 N GLU A 344 -21.109 23.422 61.619 1.00 21.25 N ANISOU 2400 N GLU A 344 2500 2682 2893 -80 312 353 N ATOM 2401 CA GLU A 344 -20.705 24.503 60.699 1.00 20.97 C ANISOU 2401 CA GLU A 344 2477 2642 2849 -95 331 370 C ATOM 2402 C GLU A 344 -21.582 24.550 59.423 1.00 24.52 C ANISOU 2402 C GLU A 344 2960 3100 3259 -91 340 376 C ATOM 2403 O GLU A 344 -21.576 25.556 58.710 1.00 24.92 O ANISOU 2403 O GLU A 344 3028 3145 3295 -101 349 392 O ATOM 2404 CB GLU A 344 -19.205 24.389 60.328 1.00 22.45 C ANISOU 2404 CB GLU A 344 2640 2830 3060 -107 362 372 C ATOM 2405 CG GLU A 344 -18.844 23.126 59.547 1.00 31.15 C ANISOU 2405 CG GLU A 344 3735 3946 4156 -100 390 360 C ATOM 2406 CD GLU A 344 -18.493 21.910 60.391 1.00 48.56 C ANISOU 2406 CD GLU A 344 5912 6154 6385 -88 383 344 C ATOM 2407 OE1 GLU A 344 -18.703 21.956 61.626 1.00 45.00 O ANISOU 2407 OE1 GLU A 344 5450 5696 5951 -84 353 341 O ATOM 2408 OE2 GLU A 344 -17.993 20.917 59.816 1.00 37.79 O ANISOU 2408 OE2 GLU A 344 4538 4796 5023 -83 408 334 O ATOM 2409 N GLU A 345 -22.323 23.465 59.140 1.00 19.75 N ANISOU 2409 N GLU A 345 2363 2507 2634 -78 337 362 N ATOM 2410 CA GLU A 345 -23.189 23.403 57.959 1.00 18.96 C ANISOU 2410 CA GLU A 345 2294 2417 2494 -76 341 366 C ATOM 2411 C GLU A 345 -24.611 23.908 58.267 1.00 22.42 C ANISOU 2411 C GLU A 345 2750 2853 2916 -67 308 371 C ATOM 2412 O GLU A 345 -25.431 24.030 57.354 1.00 22.27 O ANISOU 2412 O GLU A 345 2757 2842 2865 -64 305 377 O ATOM 2413 CB GLU A 345 -23.231 21.978 57.386 1.00 20.01 C ANISOU 2413 CB GLU A 345 2426 2563 2613 -69 356 347 C ATOM 2414 CG GLU A 345 -21.887 21.498 56.857 1.00 30.11 C ANISOU 2414 CG GLU A 345 3691 3846 3906 -76 394 343 C ATOM 2415 CD GLU A 345 -21.928 20.150 56.167 1.00 51.78 C ANISOU 2415 CD GLU A 345 6440 6601 6634 -69 412 324 C ATOM 2416 OE1 GLU A 345 -22.818 19.950 55.308 1.00 44.49 O ANISOU 2416 OE1 GLU A 345 5545 5686 5672 -68 409 322 O ATOM 2417 OE2 GLU A 345 -21.010 19.334 56.407 1.00 50.70 O ANISOU 2417 OE2 GLU A 345 6279 6463 6523 -66 431 312 O ATOM 2418 N ALA A 346 -24.895 24.225 59.551 1.00 18.44 N ANISOU 2418 N ALA A 346 2233 2339 2434 -62 284 368 N ATOM 2419 CA ALA A 346 -26.213 24.731 59.956 1.00 18.00 C ANISOU 2419 CA ALA A 346 2192 2280 2368 -51 255 372 C ATOM 2420 C ALA A 346 -26.515 26.081 59.299 1.00 22.09 C ANISOU 2420 C ALA A 346 2732 2789 2872 -56 253 394 C ATOM 2421 O ALA A 346 -25.627 26.936 59.205 1.00 22.20 O ANISOU 2421 O ALA A 346 2745 2791 2898 -68 266 406 O ATOM 2422 CB ALA A 346 -26.284 24.858 61.469 1.00 18.47 C ANISOU 2422 CB ALA A 346 2234 2330 2454 -47 235 365 C ATOM 2423 N ASN A 347 -27.769 26.260 58.813 1.00 18.43 N ANISOU 2423 N ASN A 347 2289 2331 2383 -46 237 399 N ATOM 2424 CA ASN A 347 -28.218 27.504 58.161 1.00 18.21 C ANISOU 2424 CA ASN A 347 2284 2294 2340 -47 231 422 C ATOM 2425 C ASN A 347 -27.433 27.816 56.868 1.00 22.84 C ANISOU 2425 C ASN A 347 2887 2883 2909 -61 258 437 C ATOM 2426 O ASN A 347 -27.302 28.984 56.486 1.00 21.88 O ANISOU 2426 O ASN A 347 2780 2748 2784 -68 260 458 O ATOM 2427 CB ASN A 347 -28.190 28.687 59.144 1.00 17.86 C ANISOU 2427 CB ASN A 347 2237 2227 2321 -46 218 430 C ATOM 2428 CG ASN A 347 -29.140 28.516 60.311 1.00 33.82 C ANISOU 2428 CG ASN A 347 4248 4246 4354 -31 193 417 C ATOM 2429 OD1 ASN A 347 -30.210 27.910 60.191 1.00 27.08 O ANISOU 2429 OD1 ASN A 347 3398 3407 3486 -19 179 411 O ATOM 2430 ND2 ASN A 347 -28.784 29.072 61.451 1.00 24.27 N ANISOU 2430 ND2 ASN A 347 3028 3021 3171 -33 187 413 N ATOM 2431 N THR A 348 -26.949 26.754 56.172 1.00 20.26 N ANISOU 2431 N THR A 348 2559 2573 2568 -66 279 425 N ATOM 2432 CA THR A 348 -26.284 26.882 54.866 1.00 20.29 C ANISOU 2432 CA THR A 348 2579 2582 2548 -79 308 437 C ATOM 2433 C THR A 348 -26.857 25.845 53.896 1.00 25.11 C ANISOU 2433 C THR A 348 3204 3213 3122 -75 311 426 C ATOM 2434 O THR A 348 -27.188 24.731 54.310 1.00 25.12 O ANISOU 2434 O THR A 348 3193 3224 3127 -67 303 405 O ATOM 2435 CB THR A 348 -24.757 26.710 55.011 1.00 26.16 C ANISOU 2435 CB THR A 348 3301 3322 3317 -93 340 432 C ATOM 2436 OG1 THR A 348 -24.473 25.374 55.421 1.00 24.02 O ANISOU 2436 OG1 THR A 348 3008 3061 3057 -87 346 408 O ATOM 2437 CG2 THR A 348 -24.137 27.713 55.996 1.00 23.79 C ANISOU 2437 CG2 THR A 348 2984 3001 3053 -100 335 440 C ATOM 2438 N GLY A 349 -26.959 26.213 52.619 1.00 21.81 N ANISOU 2438 N GLY A 349 2815 2802 2669 -83 321 442 N ATOM 2439 CA GLY A 349 -27.476 25.323 51.582 1.00 21.41 C ANISOU 2439 CA GLY A 349 2785 2771 2578 -82 324 433 C ATOM 2440 C GLY A 349 -28.887 24.841 51.854 1.00 24.46 C ANISOU 2440 C GLY A 349 3174 3167 2955 -68 287 424 C ATOM 2441 O GLY A 349 -29.798 25.652 52.038 1.00 24.72 O ANISOU 2441 O GLY A 349 3214 3194 2986 -60 259 440 O ATOM 2442 N ILE A 350 -29.074 23.506 51.918 1.00 19.73 N ANISOU 2442 N ILE A 350 2566 2579 2351 -64 288 399 N ATOM 2443 CA ILE A 350 -30.398 22.910 52.187 1.00 18.83 C ANISOU 2443 CA ILE A 350 2451 2474 2229 -53 256 388 C ATOM 2444 C ILE A 350 -30.759 23.013 53.677 1.00 22.06 C ANISOU 2444 C ILE A 350 2833 2872 2677 -42 235 383 C ATOM 2445 O ILE A 350 -31.906 22.750 54.053 1.00 21.67 O ANISOU 2445 O ILE A 350 2779 2828 2626 -32 207 378 O ATOM 2446 CB ILE A 350 -30.471 21.428 51.681 1.00 21.41 C ANISOU 2446 CB ILE A 350 2782 2816 2537 -56 265 362 C ATOM 2447 CG1 ILE A 350 -29.540 20.498 52.518 1.00 21.32 C ANISOU 2447 CG1 ILE A 350 2742 2797 2559 -55 286 340 C ATOM 2448 CG2 ILE A 350 -30.162 21.339 50.169 1.00 22.08 C ANISOU 2448 CG2 ILE A 350 2898 2913 2578 -68 287 366 C ATOM 2449 CD1 ILE A 350 -29.771 18.981 52.291 1.00 26.30 C ANISOU 2449 CD1 ILE A 350 3375 3439 3181 -55 290 313 C ATOM 2450 N TYR A 351 -29.772 23.373 54.530 1.00 17.15 N ANISOU 2450 N TYR A 351 2191 2236 2089 -44 249 383 N ATOM 2451 CA TYR A 351 -29.977 23.429 55.977 1.00 15.34 C ANISOU 2451 CA TYR A 351 1938 1996 1895 -35 232 377 C ATOM 2452 C TYR A 351 -30.407 24.831 56.462 1.00 15.99 C ANISOU 2452 C TYR A 351 2023 2064 1988 -30 214 396 C ATOM 2453 O TYR A 351 -30.423 25.084 57.668 1.00 13.44 O ANISOU 2453 O TYR A 351 1684 1730 1694 -24 203 392 O ATOM 2454 CB TYR A 351 -28.716 22.945 56.725 1.00 16.46 C ANISOU 2454 CB TYR A 351 2056 2131 2068 -40 253 364 C ATOM 2455 CG TYR A 351 -28.226 21.587 56.261 1.00 17.83 C ANISOU 2455 CG TYR A 351 2225 2314 2234 -43 273 345 C ATOM 2456 CD1 TYR A 351 -28.931 20.425 56.568 1.00 19.35 C ANISOU 2456 CD1 TYR A 351 2413 2516 2425 -35 261 327 C ATOM 2457 CD2 TYR A 351 -27.046 21.461 55.535 1.00 18.65 C ANISOU 2457 CD2 TYR A 351 2330 2420 2336 -53 307 345 C ATOM 2458 CE1 TYR A 351 -28.492 19.175 56.134 1.00 19.47 C ANISOU 2458 CE1 TYR A 351 2427 2537 2435 -37 280 308 C ATOM 2459 CE2 TYR A 351 -26.587 20.214 55.108 1.00 19.66 C ANISOU 2459 CE2 TYR A 351 2455 2555 2460 -53 328 326 C ATOM 2460 CZ TYR A 351 -27.316 19.072 55.408 1.00 25.48 C ANISOU 2460 CZ TYR A 351 3189 3298 3194 -45 314 307 C ATOM 2461 OH TYR A 351 -26.870 17.843 54.993 1.00 24.08 O ANISOU 2461 OH TYR A 351 3010 3125 3013 -45 335 287 O ATOM 2462 N GLN A 352 -30.820 25.715 55.527 1.00 13.34 N ANISOU 2462 N GLN A 352 1712 1728 1628 -31 209 417 N ATOM 2463 CA GLN A 352 -31.308 27.053 55.888 1.00 13.38 C ANISOU 2463 CA GLN A 352 1723 1717 1644 -24 191 437 C ATOM 2464 C GLN A 352 -32.671 26.964 56.602 1.00 18.76 C ANISOU 2464 C GLN A 352 2396 2401 2331 -7 160 431 C ATOM 2465 O GLN A 352 -33.691 26.661 55.966 1.00 17.89 O ANISOU 2465 O GLN A 352 2295 2305 2197 -1 143 433 O ATOM 2466 CB GLN A 352 -31.394 27.960 54.644 1.00 14.71 C ANISOU 2466 CB GLN A 352 1920 1884 1784 -29 194 463 C ATOM 2467 CG GLN A 352 -30.037 28.279 54.036 1.00 26.11 C ANISOU 2467 CG GLN A 352 3372 3323 3226 -47 227 472 C ATOM 2468 CD GLN A 352 -30.168 29.089 52.775 1.00 40.17 C ANISOU 2468 CD GLN A 352 5185 5104 4975 -53 230 498 C ATOM 2469 OE1 GLN A 352 -30.431 30.294 52.806 1.00 37.12 O ANISOU 2469 OE1 GLN A 352 4810 4700 4594 -50 219 521 O ATOM 2470 NE2 GLN A 352 -29.937 28.455 51.638 1.00 25.48 N ANISOU 2470 NE2 GLN A 352 3340 3260 3080 -62 247 497 N ATOM 2471 N SER A 353 -32.672 27.166 57.946 1.00 15.77 N ANISOU 2471 N SER A 353 1999 2010 1984 -1 153 423 N ATOM 2472 CA SER A 353 -33.875 27.030 58.780 1.00 14.93 C ANISOU 2472 CA SER A 353 1880 1905 1886 15 129 415 C ATOM 2473 C SER A 353 -34.965 28.062 58.430 1.00 18.69 C ANISOU 2473 C SER A 353 2370 2376 2355 28 108 434 C ATOM 2474 O SER A 353 -36.147 27.814 58.683 1.00 18.06 O ANISOU 2474 O SER A 353 2283 2304 2274 41 87 430 O ATOM 2475 CB SER A 353 -33.514 27.125 60.258 1.00 17.76 C ANISOU 2475 CB SER A 353 2221 2251 2278 17 129 403 C ATOM 2476 OG SER A 353 -32.886 28.362 60.561 1.00 26.49 O ANISOU 2476 OG SER A 353 3331 3334 3398 13 135 415 O ATOM 2477 N LYS A 354 -34.570 29.216 57.857 1.00 15.50 N ANISOU 2477 N LYS A 354 1985 1958 1948 24 113 456 N ATOM 2478 CA LYS A 354 -35.538 30.241 57.436 1.00 15.29 C ANISOU 2478 CA LYS A 354 1972 1923 1914 38 93 478 C ATOM 2479 C LYS A 354 -36.238 29.835 56.115 1.00 18.73 C ANISOU 2479 C LYS A 354 2423 2380 2314 39 81 488 C ATOM 2480 O LYS A 354 -37.227 30.461 55.720 1.00 17.91 O ANISOU 2480 O LYS A 354 2327 2275 2202 52 59 505 O ATOM 2481 CB LYS A 354 -34.860 31.621 57.296 1.00 17.43 C ANISOU 2481 CB LYS A 354 2260 2168 2194 33 102 499 C ATOM 2482 CG LYS A 354 -34.302 32.167 58.625 1.00 28.09 C ANISOU 2482 CG LYS A 354 3598 3496 3580 33 108 490 C ATOM 2483 CD LYS A 354 -33.949 33.662 58.555 1.00 33.31 C ANISOU 2483 CD LYS A 354 4277 4127 4252 31 111 512 C ATOM 2484 CE LYS A 354 -32.922 33.987 57.501 1.00 44.39 C ANISOU 2484 CE LYS A 354 5698 5529 5640 11 131 530 C ATOM 2485 NZ LYS A 354 -32.785 35.456 57.312 1.00 57.29 N ANISOU 2485 NZ LYS A 354 7351 7132 7283 9 133 554 N ATOM 2486 N GLN A 355 -35.744 28.750 55.461 1.00 14.81 N ANISOU 2486 N GLN A 355 1928 1902 1795 25 95 476 N ATOM 2487 CA GLN A 355 -36.336 28.240 54.218 1.00 14.24 C ANISOU 2487 CA GLN A 355 1873 1852 1686 22 85 482 C ATOM 2488 C GLN A 355 -36.967 26.854 54.428 1.00 17.59 C ANISOU 2488 C GLN A 355 2282 2297 2106 24 75 457 C ATOM 2489 O GLN A 355 -37.330 26.182 53.456 1.00 16.54 O ANISOU 2489 O GLN A 355 2161 2183 1941 18 69 455 O ATOM 2490 CB GLN A 355 -35.292 28.202 53.095 1.00 15.49 C ANISOU 2490 CB GLN A 355 2054 2014 1817 4 110 490 C ATOM 2491 CG GLN A 355 -34.795 29.590 52.686 1.00 27.23 C ANISOU 2491 CG GLN A 355 3561 3482 3304 1 117 519 C ATOM 2492 CD GLN A 355 -33.830 29.536 51.519 1.00 43.08 C ANISOU 2492 CD GLN A 355 5591 5494 5281 -18 144 528 C ATOM 2493 OE1 GLN A 355 -33.452 28.464 51.035 1.00 36.52 O ANISOU 2493 OE1 GLN A 355 4762 4682 4432 -28 160 511 O ATOM 2494 NE2 GLN A 355 -33.408 30.697 51.049 1.00 38.36 N ANISOU 2494 NE2 GLN A 355 5014 4881 4680 -23 152 555 N ATOM 2495 N CYS A 356 -37.113 26.434 55.703 1.00 13.42 N ANISOU 2495 N CYS A 356 1728 1764 1607 30 73 439 N ATOM 2496 CA CYS A 356 -37.787 25.183 56.048 1.00 12.44 C ANISOU 2496 CA CYS A 356 1587 1656 1483 32 64 417 C ATOM 2497 C CYS A 356 -39.044 25.472 56.860 1.00 15.61 C ANISOU 2497 C CYS A 356 1971 2057 1903 49 39 417 C ATOM 2498 O CYS A 356 -39.121 26.507 57.525 1.00 14.36 O ANISOU 2498 O CYS A 356 1810 1882 1767 59 36 428 O ATOM 2499 CB CYS A 356 -36.842 24.243 56.797 1.00 11.92 C ANISOU 2499 CB CYS A 356 1507 1589 1434 23 86 394 C ATOM 2500 SG CYS A 356 -35.468 23.615 55.794 1.00 15.52 S ANISOU 2500 SG CYS A 356 1979 2050 1870 4 117 388 S ATOM 2501 N ALA A 357 -40.032 24.559 56.815 1.00 12.81 N ANISOU 2501 N ALA A 357 1606 1720 1542 51 22 405 N ATOM 2502 CA ALA A 357 -41.270 24.716 57.590 1.00 12.54 C ANISOU 2502 CA ALA A 357 1550 1687 1526 66 1 405 C ATOM 2503 C ALA A 357 -40.956 24.843 59.087 1.00 16.23 C ANISOU 2503 C ALA A 357 2001 2140 2027 72 12 393 C ATOM 2504 O ALA A 357 -40.112 24.113 59.597 1.00 15.41 O ANISOU 2504 O ALA A 357 1891 2033 1929 62 30 377 O ATOM 2505 CB ALA A 357 -42.196 23.532 57.347 1.00 13.09 C ANISOU 2505 CB ALA A 357 1610 1779 1585 62 -15 390 C ATOM 2506 N GLU A 358 -41.568 25.836 59.764 1.00 13.45 N ANISOU 2506 N GLU A 358 1640 1775 1695 88 3 402 N ATOM 2507 CA GLU A 358 -41.326 26.077 61.199 1.00 13.55 C ANISOU 2507 CA GLU A 358 1640 1773 1737 94 14 392 C ATOM 2508 C GLU A 358 -42.637 26.000 61.994 1.00 18.30 C ANISOU 2508 C GLU A 358 2219 2379 2353 109 0 386 C ATOM 2509 O GLU A 358 -43.703 25.885 61.400 1.00 18.66 O ANISOU 2509 O GLU A 358 2260 2439 2392 116 -19 392 O ATOM 2510 CB GLU A 358 -40.640 27.444 61.414 1.00 14.79 C ANISOU 2510 CB GLU A 358 1810 1905 1905 98 22 405 C ATOM 2511 CG GLU A 358 -41.499 28.633 60.998 1.00 20.96 C ANISOU 2511 CG GLU A 358 2598 2678 2689 116 5 427 C ATOM 2512 CD GLU A 358 -40.906 29.991 61.319 1.00 33.29 C ANISOU 2512 CD GLU A 358 4173 4212 4266 120 14 439 C ATOM 2513 OE1 GLU A 358 -39.674 30.071 61.527 1.00 22.71 O ANISOU 2513 OE1 GLU A 358 2840 2859 2927 106 32 435 O ATOM 2514 OE2 GLU A 358 -41.668 30.984 61.317 1.00 23.99 O ANISOU 2514 OE2 GLU A 358 2997 3021 3097 138 1 453 O ATOM 2515 N LEU A 359 -42.559 26.099 63.343 1.00 14.79 N ANISOU 2515 N LEU A 359 1764 1924 1932 114 9 374 N ATOM 2516 CA LEU A 359 -43.756 26.012 64.206 1.00 14.41 C ANISOU 2516 CA LEU A 359 1695 1881 1900 127 1 366 C ATOM 2517 C LEU A 359 -44.795 27.079 63.832 1.00 19.52 C ANISOU 2517 C LEU A 359 2340 2524 2554 148 -15 384 C ATOM 2518 O LEU A 359 -44.454 28.257 63.697 1.00 20.12 O ANISOU 2518 O LEU A 359 2430 2581 2635 156 -14 397 O ATOM 2519 CB LEU A 359 -43.368 26.139 65.699 1.00 13.95 C ANISOU 2519 CB LEU A 359 1631 1808 1861 129 16 353 C ATOM 2520 CG LEU A 359 -42.342 25.112 66.222 1.00 17.63 C ANISOU 2520 CG LEU A 359 2098 2277 2325 111 30 337 C ATOM 2521 CD1 LEU A 359 -41.999 25.384 67.663 1.00 17.31 C ANISOU 2521 CD1 LEU A 359 2053 2222 2300 113 41 326 C ATOM 2522 CD2 LEU A 359 -42.857 23.689 66.062 1.00 21.12 C ANISOU 2522 CD2 LEU A 359 2526 2740 2759 103 26 326 C ATOM 2523 N GLY A 360 -46.043 26.645 63.627 1.00 16.39 N ANISOU 2523 N GLY A 360 1924 2145 2157 156 -31 384 N ATOM 2524 CA GLY A 360 -47.134 27.531 63.220 1.00 16.07 C ANISOU 2524 CA GLY A 360 1876 2104 2124 177 -50 401 C ATOM 2525 C GLY A 360 -48.277 27.600 64.215 1.00 19.94 C ANISOU 2525 C GLY A 360 2341 2597 2640 193 -51 393 C ATOM 2526 O GLY A 360 -48.993 28.605 64.271 1.00 20.07 O ANISOU 2526 O GLY A 360 2350 2603 2672 216 -59 405 O ATOM 2527 N PHE A 361 -48.465 26.525 65.015 1.00 15.85 N ANISOU 2527 N PHE A 361 1806 2091 2126 184 -42 373 N ATOM 2528 CA PHE A 361 -49.543 26.474 66.017 1.00 15.23 C ANISOU 2528 CA PHE A 361 1701 2017 2070 197 -39 364 C ATOM 2529 C PHE A 361 -49.252 27.425 67.200 1.00 19.19 C ANISOU 2529 C PHE A 361 2207 2493 2590 210 -20 358 C ATOM 2530 O PHE A 361 -50.159 27.737 67.979 1.00 19.51 O ANISOU 2530 O PHE A 361 2229 2532 2650 227 -15 353 O ATOM 2531 CB PHE A 361 -49.752 25.031 66.519 1.00 16.68 C ANISOU 2531 CB PHE A 361 1868 2218 2250 180 -33 346 C ATOM 2532 CG PHE A 361 -48.662 24.536 67.442 1.00 17.56 C ANISOU 2532 CG PHE A 361 1993 2321 2360 165 -11 330 C ATOM 2533 CD1 PHE A 361 -47.472 24.031 66.933 1.00 20.04 C ANISOU 2533 CD1 PHE A 361 2326 2632 2655 147 -7 328 C ATOM 2534 CD2 PHE A 361 -48.828 24.568 68.822 1.00 19.25 C ANISOU 2534 CD2 PHE A 361 2198 2527 2588 170 6 317 C ATOM 2535 CE1 PHE A 361 -46.457 23.597 67.787 1.00 20.70 C ANISOU 2535 CE1 PHE A 361 2419 2708 2740 135 10 316 C ATOM 2536 CE2 PHE A 361 -47.815 24.129 69.673 1.00 21.73 C ANISOU 2536 CE2 PHE A 361 2524 2833 2899 157 22 305 C ATOM 2537 CZ PHE A 361 -46.633 23.655 69.151 1.00 19.69 C ANISOU 2537 CZ PHE A 361 2283 2573 2625 140 23 305 C ATOM 2538 N ILE A 362 -47.983 27.882 67.331 1.00 14.30 N ANISOU 2538 N ILE A 362 1614 1855 1964 202 -8 358 N ATOM 2539 CA ILE A 362 -47.592 28.811 68.395 1.00 13.78 C ANISOU 2539 CA ILE A 362 1558 1765 1914 211 8 351 C ATOM 2540 C ILE A 362 -48.082 30.246 68.096 1.00 19.56 C ANISOU 2540 C ILE A 362 2295 2478 2660 235 1 367 C ATOM 2541 O ILE A 362 -47.760 31.177 68.835 1.00 17.84 O ANISOU 2541 O ILE A 362 2089 2235 2455 244 13 363 O ATOM 2542 CB ILE A 362 -46.057 28.753 68.673 1.00 16.03 C ANISOU 2542 CB ILE A 362 1865 2036 2189 192 21 345 C ATOM 2543 CG1 ILE A 362 -45.239 29.193 67.430 1.00 15.84 C ANISOU 2543 CG1 ILE A 362 1861 2005 2151 184 13 363 C ATOM 2544 CG2 ILE A 362 -45.640 27.355 69.157 1.00 16.54 C ANISOU 2544 CG2 ILE A 362 1923 2117 2244 172 28 329 C ATOM 2545 CD1 ILE A 362 -43.697 29.414 67.713 1.00 17.46 C ANISOU 2545 CD1 ILE A 362 2087 2194 2353 167 27 359 C ATOM 2546 N ILE A 363 -48.864 30.413 67.002 1.00 18.83 N ANISOU 2546 N ILE A 363 2194 2395 2565 246 -19 386 N ATOM 2547 CA ILE A 363 -49.474 31.697 66.645 1.00 19.33 C ANISOU 2547 CA ILE A 363 2259 2442 2644 272 -29 404 C ATOM 2548 C ILE A 363 -51.001 31.541 66.609 1.00 24.27 C ANISOU 2548 C ILE A 363 2853 3085 3285 292 -42 407 C ATOM 2549 O ILE A 363 -51.515 30.686 65.880 1.00 23.71 O ANISOU 2549 O ILE A 363 2766 3040 3203 284 -59 411 O ATOM 2550 CB ILE A 363 -48.915 32.226 65.283 1.00 22.73 C ANISOU 2550 CB ILE A 363 2712 2866 3057 268 -44 428 C ATOM 2551 CG1 ILE A 363 -47.365 32.285 65.299 1.00 22.88 C ANISOU 2551 CG1 ILE A 363 2760 2871 3063 245 -29 424 C ATOM 2552 CG2 ILE A 363 -49.530 33.602 64.930 1.00 23.65 C ANISOU 2552 CG2 ILE A 363 2834 2962 3191 295 -55 449 C ATOM 2553 CD1 ILE A 363 -46.727 32.367 63.916 1.00 31.44 C ANISOU 2553 CD1 ILE A 363 3864 3957 4123 233 -40 445 C ATOM 2554 N LYS A 364 -51.720 32.320 67.438 1.00 21.79 N ANISOU 2554 N LYS A 364 2525 2755 2997 316 -33 403 N ATOM 2555 CA LYS A 364 -53.183 32.241 67.507 1.00 22.09 C ANISOU 2555 CA LYS A 364 2528 2808 3055 337 -42 405 C ATOM 2556 C LYS A 364 -53.813 33.631 67.368 1.00 26.49 C ANISOU 2556 C LYS A 364 3085 3343 3638 371 -48 421 C ATOM 2557 O LYS A 364 -53.393 34.571 68.050 1.00 25.20 O ANISOU 2557 O LYS A 364 2939 3150 3487 381 -30 416 O ATOM 2558 CB LYS A 364 -53.629 31.571 68.822 1.00 24.50 C ANISOU 2558 CB LYS A 364 2813 3123 3373 335 -19 380 C ATOM 2559 CG LYS A 364 -55.131 31.303 68.898 1.00 35.62 C ANISOU 2559 CG LYS A 364 4180 4552 4802 352 -27 381 C ATOM 2560 CD LYS A 364 -55.515 30.650 70.213 1.00 41.54 C ANISOU 2560 CD LYS A 364 4912 5311 5561 347 -1 357 C ATOM 2561 CE LYS A 364 -56.985 30.327 70.274 1.00 49.93 C ANISOU 2561 CE LYS A 364 5931 6395 6645 362 -6 358 C ATOM 2562 NZ LYS A 364 -57.342 29.632 71.535 1.00 58.82 N ANISOU 2562 NZ LYS A 364 7040 7530 7778 354 21 336 N ATOM 2563 N ASP A 365 -54.818 33.765 66.464 1.00 24.60 N ANISOU 2563 N ASP A 365 2825 3117 3406 387 -74 442 N ATOM 2564 CA ASP A 365 -55.521 35.041 66.215 1.00 25.14 C ANISOU 2564 CA ASP A 365 2888 3165 3500 422 -84 461 C ATOM 2565 C ASP A 365 -54.549 36.174 65.787 1.00 29.90 C ANISOU 2565 C ASP A 365 3530 3732 4096 425 -84 477 C ATOM 2566 O ASP A 365 -54.763 37.338 66.133 1.00 30.75 O ANISOU 2566 O ASP A 365 3644 3810 4228 451 -76 482 O ATOM 2567 CB ASP A 365 -56.361 35.464 67.452 1.00 26.96 C ANISOU 2567 CB ASP A 365 3093 3384 3765 448 -61 445 C ATOM 2568 CG ASP A 365 -57.420 34.446 67.855 1.00 32.65 C ANISOU 2568 CG ASP A 365 3771 4137 4495 447 -60 432 C ATOM 2569 OD1 ASP A 365 -57.828 33.639 66.992 1.00 32.55 O ANISOU 2569 OD1 ASP A 365 3741 4154 4471 435 -86 442 O ATOM 2570 OD2 ASP A 365 -57.879 34.496 69.016 1.00 37.20 O ANISOU 2570 OD2 ASP A 365 4331 4710 5093 458 -34 413 O ATOM 2571 N GLY A 366 -53.500 35.808 65.037 1.00 25.76 N ANISOU 2571 N GLY A 366 3034 3214 3541 398 -90 484 N ATOM 2572 CA GLY A 366 -52.526 36.764 64.511 1.00 25.29 C ANISOU 2572 CA GLY A 366 3012 3125 3472 395 -90 500 C ATOM 2573 C GLY A 366 -51.476 37.214 65.518 1.00 29.16 C ANISOU 2573 C GLY A 366 3527 3587 3967 385 -61 481 C ATOM 2574 O GLY A 366 -50.688 38.121 65.229 1.00 29.23 O ANISOU 2574 O GLY A 366 3566 3567 3974 383 -58 494 O ATOM 2575 N TYR A 367 -51.440 36.570 66.705 1.00 24.80 N ANISOU 2575 N TYR A 367 2962 3042 3420 377 -40 452 N ATOM 2576 CA TYR A 367 -50.478 36.932 67.758 1.00 24.04 C ANISOU 2576 CA TYR A 367 2887 2921 3326 366 -14 432 C ATOM 2577 C TYR A 367 -49.828 35.678 68.380 1.00 25.74 C ANISOU 2577 C TYR A 367 3099 3157 3522 337 -1 409 C ATOM 2578 O TYR A 367 -50.416 34.595 68.342 1.00 25.05 O ANISOU 2578 O TYR A 367 2987 3101 3429 331 -6 402 O ATOM 2579 CB TYR A 367 -51.164 37.780 68.847 1.00 25.74 C ANISOU 2579 CB TYR A 367 3096 3113 3572 394 3 419 C ATOM 2580 N PRO A 368 -48.600 35.802 68.973 1.00 20.86 N ANISOU 2580 N PRO A 368 2505 2523 2897 317 15 396 N ATOM 2581 CA PRO A 368 -47.969 34.619 69.597 1.00 19.72 C ANISOU 2581 CA PRO A 368 2357 2397 2737 291 26 375 C ATOM 2582 C PRO A 368 -48.870 33.966 70.649 1.00 21.96 C ANISOU 2582 C PRO A 368 2617 2698 3030 299 36 355 C ATOM 2583 O PRO A 368 -49.420 34.655 71.508 1.00 21.23 O ANISOU 2583 O PRO A 368 2521 2590 2957 318 49 345 O ATOM 2584 CB PRO A 368 -46.687 35.186 70.220 1.00 21.42 C ANISOU 2584 CB PRO A 368 2600 2587 2951 276 40 366 C ATOM 2585 CG PRO A 368 -46.416 36.437 69.464 1.00 26.47 C ANISOU 2585 CG PRO A 368 3261 3199 3598 286 33 387 C ATOM 2586 CD PRO A 368 -47.750 37.003 69.100 1.00 22.42 C ANISOU 2586 CD PRO A 368 2733 2684 3102 317 23 400 C ATOM 2587 N TYR A 369 -49.060 32.641 70.546 1.00 18.04 N ANISOU 2587 N TYR A 369 2102 2232 2520 284 33 349 N ATOM 2588 CA TYR A 369 -49.904 31.880 71.471 1.00 17.77 C ANISOU 2588 CA TYR A 369 2043 2215 2492 287 43 332 C ATOM 2589 C TYR A 369 -49.131 31.619 72.788 1.00 21.79 C ANISOU 2589 C TYR A 369 2566 2717 2997 272 64 310 C ATOM 2590 O TYR A 369 -48.802 30.467 73.103 1.00 21.34 O ANISOU 2590 O TYR A 369 2504 2678 2926 252 67 300 O ATOM 2591 CB TYR A 369 -50.344 30.543 70.810 1.00 18.48 C ANISOU 2591 CB TYR A 369 2111 2338 2570 274 30 335 C ATOM 2592 CG TYR A 369 -51.529 29.864 71.474 1.00 19.63 C ANISOU 2592 CG TYR A 369 2227 2505 2728 280 36 324 C ATOM 2593 CD1 TYR A 369 -52.148 30.425 72.590 1.00 21.30 C ANISOU 2593 CD1 TYR A 369 2430 2705 2958 298 55 312 C ATOM 2594 CD2 TYR A 369 -52.071 28.693 70.949 1.00 20.37 C ANISOU 2594 CD2 TYR A 369 2298 2626 2813 269 24 326 C ATOM 2595 CE1 TYR A 369 -53.245 29.812 73.194 1.00 21.72 C ANISOU 2595 CE1 TYR A 369 2454 2778 3023 304 64 303 C ATOM 2596 CE2 TYR A 369 -53.168 28.071 71.545 1.00 21.29 C ANISOU 2596 CE2 TYR A 369 2386 2762 2943 273 31 317 C ATOM 2597 CZ TYR A 369 -53.747 28.629 72.673 1.00 27.59 C ANISOU 2597 CZ TYR A 369 3173 3549 3759 290 52 306 C ATOM 2598 OH TYR A 369 -54.827 28.020 73.262 1.00 28.06 O ANISOU 2598 OH TYR A 369 3203 3628 3832 293 62 297 O ATOM 2599 N LYS A 370 -48.828 32.703 73.540 1.00 18.19 N ANISOU 2599 N LYS A 370 2128 2232 2551 282 77 302 N ATOM 2600 CA LYS A 370 -48.018 32.629 74.766 1.00 17.89 C ANISOU 2600 CA LYS A 370 2107 2184 2506 267 94 281 C ATOM 2601 C LYS A 370 -48.725 31.870 75.902 1.00 20.25 C ANISOU 2601 C LYS A 370 2390 2500 2805 267 110 263 C ATOM 2602 O LYS A 370 -48.057 31.301 76.762 1.00 19.94 O ANISOU 2602 O LYS A 370 2360 2463 2752 249 118 249 O ATOM 2603 CB LYS A 370 -47.617 34.041 75.237 1.00 21.13 C ANISOU 2603 CB LYS A 370 2542 2559 2928 277 102 277 C ATOM 2604 CG LYS A 370 -46.677 34.765 74.277 1.00 33.53 C ANISOU 2604 CG LYS A 370 4133 4110 4496 271 90 294 C ATOM 2605 CD LYS A 370 -46.245 36.112 74.833 1.00 41.21 C ANISOU 2605 CD LYS A 370 5132 5046 5481 277 99 288 C ATOM 2606 CE LYS A 370 -45.250 36.799 73.935 1.00 48.80 C ANISOU 2606 CE LYS A 370 6114 5988 6440 267 89 305 C ATOM 2607 NZ LYS A 370 -44.769 38.075 74.525 1.00 56.15 N ANISOU 2607 NZ LYS A 370 7071 6880 7383 269 98 297 N ATOM 2608 N SER A 371 -50.069 31.897 75.924 1.00 15.53 N ANISOU 2608 N SER A 371 1767 1912 2222 289 113 264 N ATOM 2609 CA SER A 371 -50.843 31.284 77.013 1.00 14.51 C ANISOU 2609 CA SER A 371 1621 1797 2095 290 132 247 C ATOM 2610 C SER A 371 -51.183 29.798 76.749 1.00 16.46 C ANISOU 2610 C SER A 371 1846 2077 2333 274 125 249 C ATOM 2611 O SER A 371 -51.892 29.179 77.555 1.00 15.21 O ANISOU 2611 O SER A 371 1670 1932 2175 273 140 238 O ATOM 2612 CB SER A 371 -52.123 32.077 77.268 1.00 17.51 C ANISOU 2612 CB SER A 371 1983 2171 2500 322 143 245 C ATOM 2613 OG SER A 371 -52.959 32.079 76.121 1.00 24.41 O ANISOU 2613 OG SER A 371 2831 3057 3387 336 124 265 O ATOM 2614 N ARG A 372 -50.676 29.222 75.629 1.00 12.33 N ANISOU 2614 N ARG A 372 1323 1565 1799 259 105 263 N ATOM 2615 CA ARG A 372 -50.984 27.823 75.277 1.00 11.51 C ANISOU 2615 CA ARG A 372 1199 1488 1685 243 97 265 C ATOM 2616 C ARG A 372 -50.518 26.844 76.371 1.00 13.42 C ANISOU 2616 C ARG A 372 1447 1737 1914 223 112 250 C ATOM 2617 O ARG A 372 -49.334 26.806 76.710 1.00 11.52 O ANISOU 2617 O ARG A 372 1230 1486 1661 208 114 245 O ATOM 2618 CB ARG A 372 -50.365 27.442 73.919 1.00 11.79 C ANISOU 2618 CB ARG A 372 1240 1530 1709 231 75 280 C ATOM 2619 CG ARG A 372 -50.821 26.060 73.415 1.00 14.59 C ANISOU 2619 CG ARG A 372 1574 1912 2056 216 65 281 C ATOM 2620 CD ARG A 372 -49.980 25.571 72.254 1.00 15.97 C ANISOU 2620 CD ARG A 372 1762 2091 2214 199 49 291 C ATOM 2621 NE ARG A 372 -50.460 24.285 71.729 1.00 10.53 N ANISOU 2621 NE ARG A 372 1055 1426 1518 185 39 290 N ATOM 2622 CZ ARG A 372 -50.066 23.097 72.191 1.00 26.43 C ANISOU 2622 CZ ARG A 372 3070 3448 3523 165 47 280 C ATOM 2623 NH1 ARG A 372 -49.214 23.021 73.205 1.00 14.82 N ANISOU 2623 NH1 ARG A 372 1616 1967 2049 157 62 270 N ATOM 2624 NH2 ARG A 372 -50.535 21.980 71.652 1.00 16.03 N ANISOU 2624 NH2 ARG A 372 1739 2150 2201 152 37 279 N ATOM 2625 N PRO A 373 -51.432 25.988 76.888 1.00 10.78 N ANISOU 2625 N PRO A 373 1090 1422 1583 220 122 243 N ATOM 2626 CA PRO A 373 -51.014 25.003 77.894 1.00 10.52 C ANISOU 2626 CA PRO A 373 1065 1396 1537 200 135 231 C ATOM 2627 C PRO A 373 -50.153 23.900 77.291 1.00 14.97 C ANISOU 2627 C PRO A 373 1635 1968 2085 176 121 236 C ATOM 2628 O PRO A 373 -50.325 23.545 76.122 1.00 14.89 O ANISOU 2628 O PRO A 373 1614 1968 2075 174 104 247 O ATOM 2629 CB PRO A 373 -52.350 24.446 78.428 1.00 11.85 C ANISOU 2629 CB PRO A 373 1205 1582 1715 204 148 226 C ATOM 2630 CG PRO A 373 -53.417 25.372 77.878 1.00 16.45 C ANISOU 2630 CG PRO A 373 1765 2164 2320 230 145 233 C ATOM 2631 CD PRO A 373 -52.877 25.906 76.617 1.00 12.03 C ANISOU 2631 CD PRO A 373 1215 1596 1759 234 121 247 C ATOM 2632 N TYR A 374 -49.199 23.389 78.065 1.00 11.21 N ANISOU 2632 N TYR A 374 1178 1488 1595 160 127 229 N ATOM 2633 CA TYR A 374 -48.377 22.273 77.631 1.00 10.74 C ANISOU 2633 CA TYR A 374 1122 1434 1523 139 117 232 C ATOM 2634 C TYR A 374 -49.189 20.972 77.682 1.00 15.23 C ANISOU 2634 C TYR A 374 1672 2023 2093 128 120 231 C ATOM 2635 O TYR A 374 -49.932 20.751 78.636 1.00 14.27 O ANISOU 2635 O TYR A 374 1541 1907 1974 129 135 224 O ATOM 2636 CB TYR A 374 -47.121 22.153 78.513 1.00 11.14 C ANISOU 2636 CB TYR A 374 1197 1473 1562 126 122 226 C ATOM 2637 CG TYR A 374 -46.099 23.247 78.271 1.00 11.81 C ANISOU 2637 CG TYR A 374 1302 1539 1647 130 116 228 C ATOM 2638 CD1 TYR A 374 -46.153 24.447 78.975 1.00 13.77 C ANISOU 2638 CD1 TYR A 374 1562 1772 1899 143 125 222 C ATOM 2639 CD2 TYR A 374 -45.027 23.048 77.403 1.00 11.87 C ANISOU 2639 CD2 TYR A 374 1317 1543 1649 120 104 236 C ATOM 2640 CE1 TYR A 374 -45.203 25.448 78.774 1.00 15.30 C ANISOU 2640 CE1 TYR A 374 1774 1946 2093 144 119 223 C ATOM 2641 CE2 TYR A 374 -44.049 24.025 77.224 1.00 12.51 C ANISOU 2641 CE2 TYR A 374 1415 1606 1731 121 100 238 C ATOM 2642 CZ TYR A 374 -44.142 25.227 77.908 1.00 20.52 C ANISOU 2642 CZ TYR A 374 2441 2605 2751 132 107 232 C ATOM 2643 OH TYR A 374 -43.186 26.196 77.729 1.00 19.90 O ANISOU 2643 OH TYR A 374 2380 2507 2674 131 102 235 O ATOM 2644 N ASP A 375 -49.082 20.135 76.640 1.00 12.47 N ANISOU 2644 N ASP A 375 1315 1682 1740 118 105 237 N ATOM 2645 CA ASP A 375 -49.784 18.849 76.619 1.00 12.42 C ANISOU 2645 CA ASP A 375 1291 1692 1734 104 106 236 C ATOM 2646 C ASP A 375 -49.033 17.821 77.451 1.00 16.87 C ANISOU 2646 C ASP A 375 1868 2253 2288 86 114 231 C ATOM 2647 O ASP A 375 -47.841 17.580 77.213 1.00 16.67 O ANISOU 2647 O ASP A 375 1860 2219 2253 78 108 232 O ATOM 2648 CB ASP A 375 -49.965 18.350 75.175 1.00 13.95 C ANISOU 2648 CB ASP A 375 1476 1897 1928 99 87 242 C ATOM 2649 CG ASP A 375 -50.803 19.274 74.315 1.00 17.56 C ANISOU 2649 CG ASP A 375 1918 2358 2394 116 75 250 C ATOM 2650 OD1 ASP A 375 -51.842 19.766 74.810 1.00 16.05 O ANISOU 2650 OD1 ASP A 375 1710 2173 2217 129 83 249 O ATOM 2651 OD2 ASP A 375 -50.466 19.441 73.126 1.00 24.03 O ANISOU 2651 OD2 ASP A 375 2744 3178 3207 116 59 257 O ATOM 2652 N LEU A 376 -49.703 17.259 78.478 1.00 13.50 N ANISOU 2652 N LEU A 376 1433 1833 1862 81 129 226 N ATOM 2653 CA LEU A 376 -49.092 16.260 79.369 1.00 12.90 C ANISOU 2653 CA LEU A 376 1371 1754 1776 64 137 224 C ATOM 2654 C LEU A 376 -49.545 14.859 79.000 1.00 16.05 C ANISOU 2654 C LEU A 376 1757 2164 2177 48 134 225 C ATOM 2655 O LEU A 376 -48.714 13.990 78.749 1.00 15.86 O ANISOU 2655 O LEU A 376 1745 2135 2148 35 127 227 O ATOM 2656 CB LEU A 376 -49.437 16.569 80.850 1.00 13.39 C ANISOU 2656 CB LEU A 376 1439 1815 1834 67 157 218 C ATOM 2657 CG LEU A 376 -48.472 17.525 81.595 1.00 18.43 C ANISOU 2657 CG LEU A 376 2101 2438 2462 74 160 214 C ATOM 2658 CD1 LEU A 376 -48.279 18.817 80.837 1.00 18.87 C ANISOU 2658 CD1 LEU A 376 2159 2486 2526 90 151 215 C ATOM 2659 CD2 LEU A 376 -48.967 17.810 82.993 1.00 21.32 C ANISOU 2659 CD2 LEU A 376 2474 2805 2823 76 181 206 C ATOM 2660 N PHE A 377 -50.867 14.636 78.947 1.00 13.66 N ANISOU 2660 N PHE A 377 1430 1874 1885 47 139 225 N ATOM 2661 CA PHE A 377 -51.424 13.346 78.557 1.00 13.59 C ANISOU 2661 CA PHE A 377 1408 1875 1880 30 135 225 C ATOM 2662 C PHE A 377 -52.778 13.549 77.876 1.00 17.87 C ANISOU 2662 C PHE A 377 1920 2434 2438 34 130 226 C ATOM 2663 O PHE A 377 -53.721 14.037 78.509 1.00 16.91 O ANISOU 2663 O PHE A 377 1780 2319 2325 43 144 225 O ATOM 2664 CB PHE A 377 -51.571 12.419 79.783 1.00 15.58 C ANISOU 2664 CB PHE A 377 1664 2127 2129 15 153 224 C ATOM 2665 CG PHE A 377 -51.326 10.952 79.490 1.00 17.24 C ANISOU 2665 CG PHE A 377 1878 2335 2338 -7 148 226 C ATOM 2666 CD1 PHE A 377 -51.930 10.331 78.398 1.00 20.86 C ANISOU 2666 CD1 PHE A 377 2320 2802 2805 -16 135 225 C ATOM 2667 CD2 PHE A 377 -50.581 10.170 80.361 1.00 18.67 C ANISOU 2667 CD2 PHE A 377 2079 2506 2510 -18 155 228 C ATOM 2668 CE1 PHE A 377 -51.699 8.980 78.127 1.00 21.62 C ANISOU 2668 CE1 PHE A 377 2421 2894 2900 -36 131 225 C ATOM 2669 CE2 PHE A 377 -50.372 8.811 80.102 1.00 21.99 C ANISOU 2669 CE2 PHE A 377 2503 2920 2930 -36 151 230 C ATOM 2670 CZ PHE A 377 -50.935 8.225 78.988 1.00 20.27 C ANISOU 2670 CZ PHE A 377 2270 2709 2722 -45 140 227 C ATOM 2671 N LEU A 378 -52.867 13.209 76.572 1.00 14.39 N ANISOU 2671 N LEU A 378 1472 1998 1998 29 110 228 N ATOM 2672 CA LEU A 378 -54.101 13.384 75.801 1.00 14.52 C ANISOU 2672 CA LEU A 378 1458 2031 2028 33 99 230 C ATOM 2673 C LEU A 378 -54.786 12.045 75.566 1.00 17.18 C ANISOU 2673 C LEU A 378 1780 2379 2371 9 96 227 C ATOM 2674 O LEU A 378 -54.113 11.015 75.479 1.00 15.57 O ANISOU 2674 O LEU A 378 1592 2167 2157 -8 94 225 O ATOM 2675 CB LEU A 378 -53.802 14.072 74.451 1.00 14.99 C ANISOU 2675 CB LEU A 378 1521 2090 2083 43 76 234 C ATOM 2676 CG LEU A 378 -52.995 15.394 74.522 1.00 20.08 C ANISOU 2676 CG LEU A 378 2185 2722 2723 64 77 238 C ATOM 2677 CD1 LEU A 378 -52.724 15.936 73.138 1.00 20.01 C ANISOU 2677 CD1 LEU A 378 2181 2713 2707 71 55 244 C ATOM 2678 CD2 LEU A 378 -53.719 16.441 75.368 1.00 23.53 C ANISOU 2678 CD2 LEU A 378 2609 3159 3172 84 91 238 C ATOM 2679 N SER A 379 -56.133 12.061 75.406 1.00 14.23 N ANISOU 2679 N SER A 379 1372 2021 2013 9 93 228 N ATOM 2680 CA SER A 379 -56.930 10.837 75.208 1.00 14.25 C ANISOU 2680 CA SER A 379 1356 2035 2024 -15 90 226 C ATOM 2681 C SER A 379 -56.454 10.019 73.996 1.00 19.11 C ANISOU 2681 C SER A 379 1984 2648 2629 -32 67 223 C ATOM 2682 O SER A 379 -56.625 8.802 73.976 1.00 18.42 O ANISOU 2682 O SER A 379 1895 2560 2542 -56 67 218 O ATOM 2683 CB SER A 379 -58.413 11.176 75.069 1.00 16.44 C ANISOU 2683 CB SER A 379 1592 2332 2322 -10 87 228 C ATOM 2684 OG SER A 379 -58.666 11.918 73.888 1.00 19.46 O ANISOU 2684 OG SER A 379 1965 2723 2707 4 61 233 O ATOM 2685 N GLU A 380 -55.843 10.698 72.984 1.00 16.57 N ANISOU 2685 N GLU A 380 1676 2324 2296 -19 48 225 N ATOM 2686 CA GLU A 380 -55.298 10.028 71.785 1.00 16.69 C ANISOU 2686 CA GLU A 380 1707 2336 2297 -33 29 221 C ATOM 2687 C GLU A 380 -54.323 8.932 72.175 1.00 19.49 C ANISOU 2687 C GLU A 380 2088 2675 2644 -50 40 215 C ATOM 2688 O GLU A 380 -54.433 7.806 71.688 1.00 19.26 O ANISOU 2688 O GLU A 380 2061 2645 2613 -71 33 208 O ATOM 2689 CB GLU A 380 -54.583 11.045 70.861 1.00 18.06 C ANISOU 2689 CB GLU A 380 1898 2507 2458 -16 15 226 C ATOM 2690 CG GLU A 380 -55.479 12.139 70.331 1.00 25.13 C ANISOU 2690 CG GLU A 380 2771 3417 3362 2 -1 234 C ATOM 2691 CD GLU A 380 -55.583 13.368 71.210 1.00 27.82 C ANISOU 2691 CD GLU A 380 3106 3753 3713 27 14 240 C ATOM 2692 OE1 GLU A 380 -56.202 13.271 72.290 1.00 17.51 O ANISOU 2692 OE1 GLU A 380 1782 2449 2421 28 32 239 O ATOM 2693 OE2 GLU A 380 -55.158 14.454 70.758 1.00 19.48 O ANISOU 2693 OE2 GLU A 380 2060 2691 2651 46 7 247 O ATOM 2694 N GLU A 381 -53.346 9.267 73.050 1.00 15.01 N ANISOU 2694 N GLU A 381 1540 2092 2070 -39 57 217 N ATOM 2695 CA GLU A 381 -52.298 8.333 73.468 1.00 14.16 C ANISOU 2695 CA GLU A 381 1457 1968 1956 -51 67 213 C ATOM 2696 C GLU A 381 -52.883 7.080 74.114 1.00 18.07 C ANISOU 2696 C GLU A 381 1944 2462 2460 -72 77 211 C ATOM 2697 O GLU A 381 -52.475 5.970 73.773 1.00 17.60 O ANISOU 2697 O GLU A 381 1897 2392 2397 -89 74 205 O ATOM 2698 CB GLU A 381 -51.307 9.021 74.420 1.00 14.78 C ANISOU 2698 CB GLU A 381 1553 2034 2030 -36 81 218 C ATOM 2699 CG GLU A 381 -50.136 8.134 74.809 1.00 21.27 C ANISOU 2699 CG GLU A 381 2399 2838 2845 -45 88 216 C ATOM 2700 CD GLU A 381 -49.097 8.799 75.687 1.00 30.15 C ANISOU 2700 CD GLU A 381 3539 3951 3964 -32 97 221 C ATOM 2701 OE1 GLU A 381 -48.853 10.015 75.506 1.00 17.19 O ANISOU 2701 OE1 GLU A 381 1899 2311 2319 -15 94 223 O ATOM 2702 OE2 GLU A 381 -48.448 8.079 76.479 1.00 20.08 O ANISOU 2702 OE2 GLU A 381 2278 2665 2688 -39 105 222 O ATOM 2703 N VAL A 382 -53.868 7.256 75.035 1.00 14.05 N ANISOU 2703 N VAL A 382 1414 1963 1962 -72 89 214 N ATOM 2704 CA VAL A 382 -54.529 6.125 75.709 1.00 13.58 C ANISOU 2704 CA VAL A 382 1345 1903 1911 -94 101 213 C ATOM 2705 C VAL A 382 -55.088 5.125 74.682 1.00 16.52 C ANISOU 2705 C VAL A 382 1709 2280 2290 -116 85 207 C ATOM 2706 O VAL A 382 -54.881 3.914 74.824 1.00 15.69 O ANISOU 2706 O VAL A 382 1614 2162 2185 -137 89 204 O ATOM 2707 CB VAL A 382 -55.627 6.615 76.700 1.00 17.60 C ANISOU 2707 CB VAL A 382 1829 2425 2433 -90 119 218 C ATOM 2708 CG1 VAL A 382 -56.506 5.458 77.167 1.00 17.53 C ANISOU 2708 CG1 VAL A 382 1806 2420 2436 -116 129 218 C ATOM 2709 CG2 VAL A 382 -55.002 7.340 77.892 1.00 16.99 C ANISOU 2709 CG2 VAL A 382 1769 2341 2347 -74 138 222 C ATOM 2710 N HIS A 383 -55.716 5.641 73.598 1.00 11.91 N ANISOU 2710 N HIS A 383 1106 1711 1707 -112 65 204 N ATOM 2711 CA HIS A 383 -56.242 4.794 72.533 1.00 10.79 C ANISOU 2711 CA HIS A 383 958 1575 1568 -134 46 197 C ATOM 2712 C HIS A 383 -55.120 4.057 71.785 1.00 13.90 C ANISOU 2712 C HIS A 383 1384 1952 1947 -142 38 188 C ATOM 2713 O HIS A 383 -55.238 2.860 71.536 1.00 13.08 O ANISOU 2713 O HIS A 383 1285 1840 1845 -165 36 181 O ATOM 2714 CB HIS A 383 -57.100 5.610 71.556 1.00 11.18 C ANISOU 2714 CB HIS A 383 982 1646 1620 -125 23 198 C ATOM 2715 CG HIS A 383 -58.374 6.127 72.156 1.00 14.03 C ANISOU 2715 CG HIS A 383 1305 2025 2001 -120 29 204 C ATOM 2716 ND1 HIS A 383 -59.374 5.264 72.579 1.00 15.59 N ANISOU 2716 ND1 HIS A 383 1479 2230 2216 -143 35 202 N ATOM 2717 CD2 HIS A 383 -58.813 7.400 72.284 1.00 15.26 C ANISOU 2717 CD2 HIS A 383 1443 2192 2164 -95 28 212 C ATOM 2718 CE1 HIS A 383 -60.349 6.038 73.023 1.00 15.04 C ANISOU 2718 CE1 HIS A 383 1375 2176 2163 -130 41 209 C ATOM 2719 NE2 HIS A 383 -60.055 7.333 72.871 1.00 15.21 N ANISOU 2719 NE2 HIS A 383 1399 2200 2179 -100 37 214 N ATOM 2720 N PHE A 384 -54.005 4.763 71.475 1.00 10.32 N ANISOU 2720 N PHE A 384 952 1491 1479 -123 37 190 N ATOM 2721 CA PHE A 384 -52.878 4.143 70.760 1.00 9.61 C ANISOU 2721 CA PHE A 384 892 1385 1376 -128 34 182 C ATOM 2722 C PHE A 384 -52.093 3.175 71.642 1.00 15.29 C ANISOU 2722 C PHE A 384 1630 2082 2099 -135 52 182 C ATOM 2723 O PHE A 384 -51.482 2.233 71.128 1.00 14.99 O ANISOU 2723 O PHE A 384 1611 2029 2057 -146 50 173 O ATOM 2724 CB PHE A 384 -51.956 5.204 70.155 1.00 10.44 C ANISOU 2724 CB PHE A 384 1011 1489 1466 -106 28 185 C ATOM 2725 CG PHE A 384 -52.605 6.018 69.060 1.00 11.24 C ANISOU 2725 CG PHE A 384 1101 1609 1562 -100 7 186 C ATOM 2726 CD1 PHE A 384 -53.046 5.411 67.888 1.00 12.67 C ANISOU 2726 CD1 PHE A 384 1283 1798 1735 -117 -12 177 C ATOM 2727 CD2 PHE A 384 -52.693 7.402 69.159 1.00 12.48 C ANISOU 2727 CD2 PHE A 384 1250 1775 1718 -77 5 197 C ATOM 2728 CE1 PHE A 384 -53.646 6.164 66.877 1.00 13.19 C ANISOU 2728 CE1 PHE A 384 1338 1881 1792 -111 -34 180 C ATOM 2729 CE2 PHE A 384 -53.262 8.157 68.132 1.00 14.70 C ANISOU 2729 CE2 PHE A 384 1522 2072 1994 -70 -16 201 C ATOM 2730 CZ PHE A 384 -53.740 7.532 66.999 1.00 12.54 C ANISOU 2730 CZ PHE A 384 1246 1807 1711 -87 -37 193 C ATOM 2731 N LEU A 385 -52.115 3.393 72.975 1.00 13.14 N ANISOU 2731 N LEU A 385 1353 1807 1834 -129 69 191 N ATOM 2732 CA LEU A 385 -51.493 2.466 73.923 1.00 12.97 C ANISOU 2732 CA LEU A 385 1348 1765 1815 -137 84 194 C ATOM 2733 C LEU A 385 -52.251 1.143 73.924 1.00 16.66 C ANISOU 2733 C LEU A 385 1809 2228 2293 -164 85 189 C ATOM 2734 O LEU A 385 -51.640 0.083 73.797 1.00 15.82 O ANISOU 2734 O LEU A 385 1722 2101 2187 -175 87 184 O ATOM 2735 CB LEU A 385 -51.477 3.071 75.345 1.00 12.82 C ANISOU 2735 CB LEU A 385 1326 1748 1798 -126 100 205 C ATOM 2736 CG LEU A 385 -50.484 4.221 75.576 1.00 17.03 C ANISOU 2736 CG LEU A 385 1871 2278 2321 -102 102 210 C ATOM 2737 CD1 LEU A 385 -50.785 4.947 76.878 1.00 16.51 C ANISOU 2737 CD1 LEU A 385 1799 2218 2255 -92 116 218 C ATOM 2738 CD2 LEU A 385 -49.050 3.718 75.570 1.00 20.16 C ANISOU 2738 CD2 LEU A 385 2293 2654 2713 -99 103 210 C ATOM 2739 N LYS A 386 -53.601 1.210 73.997 1.00 13.51 N ANISOU 2739 N LYS A 386 1383 1846 1904 -175 83 189 N ATOM 2740 CA LYS A 386 -54.455 0.017 73.944 1.00 13.33 C ANISOU 2740 CA LYS A 386 1350 1821 1893 -204 83 184 C ATOM 2741 C LYS A 386 -54.410 -0.625 72.553 1.00 16.00 C ANISOU 2741 C LYS A 386 1697 2156 2227 -218 64 170 C ATOM 2742 O LYS A 386 -54.381 -1.850 72.446 1.00 15.70 O ANISOU 2742 O LYS A 386 1670 2101 2194 -239 65 163 O ATOM 2743 CB LYS A 386 -55.908 0.369 74.323 1.00 15.27 C ANISOU 2743 CB LYS A 386 1560 2089 2152 -211 85 189 C ATOM 2744 CG LYS A 386 -56.084 0.736 75.798 1.00 30.02 C ANISOU 2744 CG LYS A 386 3422 3959 4024 -203 110 201 C ATOM 2745 CD LYS A 386 -57.548 1.070 76.138 1.00 42.26 C ANISOU 2745 CD LYS A 386 4934 5532 5589 -209 115 204 C ATOM 2746 CE LYS A 386 -57.976 2.412 75.590 1.00 54.01 C ANISOU 2746 CE LYS A 386 6401 7042 7078 -187 103 204 C ATOM 2747 NZ LYS A 386 -59.408 2.691 75.872 1.00 64.42 N ANISOU 2747 NZ LYS A 386 7679 8382 8416 -192 108 207 N ATOM 2748 N ALA A 387 -54.358 0.215 71.479 1.00 11.52 N ANISOU 2748 N ALA A 387 1126 1602 1648 -205 46 165 N ATOM 2749 CA ALA A 387 -54.298 -0.274 70.094 1.00 11.03 C ANISOU 2749 CA ALA A 387 1075 1539 1577 -218 26 150 C ATOM 2750 C ALA A 387 -53.062 -1.145 69.859 1.00 13.73 C ANISOU 2750 C ALA A 387 1450 1854 1911 -220 34 142 C ATOM 2751 O ALA A 387 -53.163 -2.191 69.207 1.00 13.73 O ANISOU 2751 O ALA A 387 1462 1844 1912 -241 28 128 O ATOM 2752 CB ALA A 387 -54.304 0.898 69.123 1.00 11.81 C ANISOU 2752 CB ALA A 387 1169 1657 1662 -200 8 151 C ATOM 2753 N GLU A 388 -51.889 -0.724 70.400 1.00 8.55 N ANISOU 2753 N GLU A 388 811 1186 1251 -199 47 149 N ATOM 2754 CA GLU A 388 -50.649 -1.490 70.253 1.00 7.97 C ANISOU 2754 CA GLU A 388 767 1087 1175 -197 56 143 C ATOM 2755 C GLU A 388 -50.754 -2.842 70.964 1.00 13.22 C ANISOU 2755 C GLU A 388 1439 1729 1854 -216 67 143 C ATOM 2756 O GLU A 388 -50.384 -3.867 70.392 1.00 13.43 O ANISOU 2756 O GLU A 388 1483 1736 1881 -228 67 130 O ATOM 2757 CB GLU A 388 -49.442 -0.696 70.786 1.00 8.91 C ANISOU 2757 CB GLU A 388 897 1200 1289 -171 66 153 C ATOM 2758 CG GLU A 388 -48.146 -1.498 70.753 1.00 14.99 C ANISOU 2758 CG GLU A 388 1693 1943 2061 -167 76 149 C ATOM 2759 CD GLU A 388 -46.927 -0.824 71.347 1.00 22.10 C ANISOU 2759 CD GLU A 388 2601 2836 2958 -144 85 160 C ATOM 2760 OE1 GLU A 388 -46.965 0.410 71.553 1.00 13.85 O ANISOU 2760 OE1 GLU A 388 1546 1808 1908 -129 83 168 O ATOM 2761 OE2 GLU A 388 -45.908 -1.524 71.547 1.00 9.27 O ANISOU 2761 OE2 GLU A 388 993 1190 1340 -140 94 159 O ATOM 2762 N LEU A 389 -51.250 -2.843 72.217 1.00 10.55 N ANISOU 2762 N LEU A 389 1088 1394 1527 -219 78 156 N ATOM 2763 CA LEU A 389 -51.423 -4.079 72.994 1.00 11.29 C ANISOU 2763 CA LEU A 389 1188 1466 1634 -238 90 160 C ATOM 2764 C LEU A 389 -52.372 -5.070 72.285 1.00 15.85 C ANISOU 2764 C LEU A 389 1760 2041 2219 -268 81 146 C ATOM 2765 O LEU A 389 -52.132 -6.276 72.316 1.00 15.44 O ANISOU 2765 O LEU A 389 1726 1964 2176 -284 86 141 O ATOM 2766 CB LEU A 389 -51.948 -3.759 74.404 1.00 11.36 C ANISOU 2766 CB LEU A 389 1184 1484 1650 -237 103 177 C ATOM 2767 CG LEU A 389 -50.998 -2.954 75.303 1.00 15.90 C ANISOU 2767 CG LEU A 389 1767 2056 2217 -211 113 191 C ATOM 2768 CD1 LEU A 389 -51.747 -2.314 76.441 1.00 16.12 C ANISOU 2768 CD1 LEU A 389 1778 2101 2246 -209 124 203 C ATOM 2769 CD2 LEU A 389 -49.857 -3.830 75.828 1.00 18.20 C ANISOU 2769 CD2 LEU A 389 2086 2319 2512 -209 121 196 C ATOM 2770 N TYR A 390 -53.445 -4.552 71.637 1.00 12.91 N ANISOU 2770 N TYR A 390 1364 1695 1845 -277 66 140 N ATOM 2771 CA TYR A 390 -54.434 -5.406 70.954 1.00 13.35 C ANISOU 2771 CA TYR A 390 1411 1752 1908 -308 54 127 C ATOM 2772 C TYR A 390 -53.910 -5.912 69.604 1.00 17.86 C ANISOU 2772 C TYR A 390 2006 2313 2468 -314 40 106 C ATOM 2773 O TYR A 390 -54.222 -7.036 69.205 1.00 16.52 O ANISOU 2773 O TYR A 390 1845 2127 2305 -340 37 93 O ATOM 2774 CB TYR A 390 -55.779 -4.656 70.757 1.00 14.42 C ANISOU 2774 CB TYR A 390 1510 1922 2048 -314 40 130 C ATOM 2775 CG TYR A 390 -56.447 -4.205 72.047 1.00 15.44 C ANISOU 2775 CG TYR A 390 1613 2062 2190 -310 56 147 C ATOM 2776 CD1 TYR A 390 -56.293 -4.933 73.227 1.00 17.44 C ANISOU 2776 CD1 TYR A 390 1876 2298 2454 -318 78 157 C ATOM 2777 CD2 TYR A 390 -57.362 -3.153 72.050 1.00 15.91 C ANISOU 2777 CD2 TYR A 390 1639 2152 2252 -301 49 153 C ATOM 2778 CE1 TYR A 390 -56.953 -4.561 74.400 1.00 18.29 C ANISOU 2778 CE1 TYR A 390 1963 2417 2571 -317 95 172 C ATOM 2779 CE2 TYR A 390 -58.042 -2.785 73.211 1.00 16.72 C ANISOU 2779 CE2 TYR A 390 1719 2266 2367 -298 67 167 C ATOM 2780 CZ TYR A 390 -57.823 -3.482 74.388 1.00 24.32 C ANISOU 2780 CZ TYR A 390 2693 3211 3337 -307 91 176 C ATOM 2781 OH TYR A 390 -58.480 -3.111 75.539 1.00 23.68 O ANISOU 2781 OH TYR A 390 2592 3142 3265 -305 111 189 O ATOM 2782 N ALA A 391 -53.141 -5.070 68.883 1.00 15.51 N ANISOU 2782 N ALA A 391 1718 2022 2152 -291 34 103 N ATOM 2783 CA ALA A 391 -52.600 -5.448 67.573 1.00 15.07 C ANISOU 2783 CA ALA A 391 1686 1958 2081 -295 24 83 C ATOM 2784 C ALA A 391 -51.482 -6.479 67.704 1.00 18.44 C ANISOU 2784 C ALA A 391 2144 2350 2513 -294 41 76 C ATOM 2785 O ALA A 391 -51.312 -7.314 66.819 1.00 18.84 O ANISOU 2785 O ALA A 391 2215 2385 2559 -308 37 56 O ATOM 2786 CB ALA A 391 -52.093 -4.221 66.844 1.00 15.38 C ANISOU 2786 CB ALA A 391 1727 2016 2100 -271 16 85 C ATOM 2787 N ARG A 392 -50.736 -6.439 68.820 1.00 14.41 N ANISOU 2787 N ARG A 392 1638 1825 2012 -277 59 92 N ATOM 2788 CA ARG A 392 -49.609 -7.352 69.040 1.00 14.18 C ANISOU 2788 CA ARG A 392 1636 1762 1991 -272 74 89 C ATOM 2789 C ARG A 392 -50.041 -8.661 69.729 1.00 17.89 C ANISOU 2789 C ARG A 392 2111 2207 2480 -295 82 90 C ATOM 2790 O ARG A 392 -49.205 -9.536 69.975 1.00 17.91 O ANISOU 2790 O ARG A 392 2136 2178 2493 -291 94 89 O ATOM 2791 CB ARG A 392 -48.497 -6.655 69.838 1.00 12.45 C ANISOU 2791 CB ARG A 392 1420 1539 1771 -242 86 106 C ATOM 2792 CG ARG A 392 -47.866 -5.481 69.090 1.00 19.95 C ANISOU 2792 CG ARG A 392 2370 2507 2703 -219 81 103 C ATOM 2793 CD ARG A 392 -46.759 -4.838 69.887 1.00 20.87 C ANISOU 2793 CD ARG A 392 2489 2619 2822 -193 92 119 C ATOM 2794 NE ARG A 392 -45.601 -5.721 70.023 1.00 19.55 N ANISOU 2794 NE ARG A 392 2342 2421 2665 -186 105 117 N ATOM 2795 CZ ARG A 392 -44.519 -5.410 70.722 1.00 27.25 C ANISOU 2795 CZ ARG A 392 3321 3387 3645 -165 113 130 C ATOM 2796 NH1 ARG A 392 -44.446 -4.252 71.361 1.00 16.18 N ANISOU 2796 NH1 ARG A 392 1906 2004 2238 -150 111 145 N ATOM 2797 NH2 ARG A 392 -43.508 -6.263 70.805 1.00 15.47 N ANISOU 2797 NH2 ARG A 392 1844 1867 2165 -158 123 128 N ATOM 2798 N GLY A 393 -51.341 -8.792 69.998 1.00 13.84 N ANISOU 2798 N GLY A 393 1577 1707 1974 -318 76 93 N ATOM 2799 CA GLY A 393 -51.901 -9.990 70.615 1.00 13.49 C ANISOU 2799 CA GLY A 393 1535 1642 1949 -344 83 95 C ATOM 2800 C GLY A 393 -51.537 -10.147 72.078 1.00 16.26 C ANISOU 2800 C GLY A 393 1888 1979 2312 -335 101 119 C ATOM 2801 O GLY A 393 -51.696 -11.230 72.646 1.00 16.88 O ANISOU 2801 O GLY A 393 1977 2033 2406 -353 110 123 O ATOM 2802 N PHE A 394 -51.037 -9.069 72.700 1.00 11.18 N ANISOU 2802 N PHE A 394 1238 1352 1660 -308 105 134 N ATOM 2803 CA PHE A 394 -50.669 -9.076 74.118 1.00 10.44 C ANISOU 2803 CA PHE A 394 1146 1249 1572 -298 120 157 C ATOM 2804 C PHE A 394 -51.914 -9.157 74.990 1.00 14.22 C ANISOU 2804 C PHE A 394 1605 1740 2059 -319 126 169 C ATOM 2805 O PHE A 394 -51.936 -9.903 75.963 1.00 13.45 O ANISOU 2805 O PHE A 394 1515 1623 1970 -329 139 183 O ATOM 2806 CB PHE A 394 -49.840 -7.820 74.466 1.00 11.69 C ANISOU 2806 CB PHE A 394 1303 1423 1718 -266 121 168 C ATOM 2807 CG PHE A 394 -48.360 -7.924 74.138 1.00 13.12 C ANISOU 2807 CG PHE A 394 1506 1583 1896 -244 122 165 C ATOM 2808 CD1 PHE A 394 -47.931 -8.539 72.965 1.00 16.44 C ANISOU 2808 CD1 PHE A 394 1940 1988 2317 -247 118 144 C ATOM 2809 CD2 PHE A 394 -47.410 -7.296 74.935 1.00 15.31 C ANISOU 2809 CD2 PHE A 394 1787 1860 2170 -220 127 180 C ATOM 2810 CE1 PHE A 394 -46.571 -8.620 72.655 1.00 17.45 C ANISOU 2810 CE1 PHE A 394 2087 2099 2445 -226 123 141 C ATOM 2811 CE2 PHE A 394 -46.050 -7.362 74.615 1.00 18.45 C ANISOU 2811 CE2 PHE A 394 2201 2241 2568 -200 128 178 C ATOM 2812 CZ PHE A 394 -45.640 -8.019 73.475 1.00 16.52 C ANISOU 2812 CZ PHE A 394 1969 1980 2326 -202 127 158 C ATOM 2813 N ILE A 395 -52.966 -8.393 74.625 1.00 12.33 N ANISOU 2813 N ILE A 395 1336 1532 1815 -325 117 165 N ATOM 2814 CA ILE A 395 -54.272 -8.438 75.302 1.00 12.93 C ANISOU 2814 CA ILE A 395 1387 1624 1901 -346 124 174 C ATOM 2815 C ILE A 395 -55.380 -8.537 74.248 1.00 17.42 C ANISOU 2815 C ILE A 395 1934 2209 2475 -369 107 157 C ATOM 2816 O ILE A 395 -55.276 -7.910 73.186 1.00 15.80 O ANISOU 2816 O ILE A 395 1725 2019 2259 -359 90 144 O ATOM 2817 CB ILE A 395 -54.475 -7.187 76.232 1.00 15.96 C ANISOU 2817 CB ILE A 395 1752 2034 2278 -326 133 190 C ATOM 2818 CG1 ILE A 395 -53.325 -7.062 77.266 1.00 16.06 C ANISOU 2818 CG1 ILE A 395 1788 2030 2283 -304 146 206 C ATOM 2819 CG2 ILE A 395 -55.863 -7.237 76.934 1.00 17.60 C ANISOU 2819 CG2 ILE A 395 1932 2258 2497 -347 144 198 C ATOM 2820 CD1 ILE A 395 -53.335 -5.743 78.072 1.00 20.80 C ANISOU 2820 CD1 ILE A 395 2377 2654 2872 -282 153 217 C ATOM 2821 N ALA A 396 -56.429 -9.340 74.524 1.00 15.78 N ANISOU 2821 N ALA A 396 1713 1999 2283 -401 111 158 N ATOM 2822 CA ALA A 396 -57.560 -9.475 73.600 1.00 16.35 C ANISOU 2822 CA ALA A 396 1761 2089 2363 -426 93 143 C ATOM 2823 C ALA A 396 -58.369 -8.172 73.537 1.00 20.89 C ANISOU 2823 C ALA A 396 2298 2704 2935 -413 86 148 C ATOM 2824 O ALA A 396 -58.705 -7.597 74.576 1.00 20.66 O ANISOU 2824 O ALA A 396 2252 2688 2910 -404 102 164 O ATOM 2825 CB ALA A 396 -58.455 -10.626 74.032 1.00 17.32 C ANISOU 2825 CB ALA A 396 1876 2198 2506 -464 102 145 C ATOM 2826 N GLY A 397 -58.625 -7.696 72.324 1.00 17.60 N ANISOU 2826 N GLY A 397 1872 2305 2511 -411 61 133 N ATOM 2827 CA GLY A 397 -59.373 -6.462 72.114 1.00 17.55 C ANISOU 2827 CA GLY A 397 1830 2334 2502 -397 50 137 C ATOM 2828 C GLY A 397 -59.404 -6.012 70.671 1.00 21.10 C ANISOU 2828 C GLY A 397 2280 2800 2939 -394 20 122 C ATOM 2829 O GLY A 397 -58.687 -6.561 69.827 1.00 20.45 O ANISOU 2829 O GLY A 397 2227 2699 2844 -398 10 107 O ATOM 2830 N ASP A 398 -60.227 -4.990 70.376 1.00 17.67 N ANISOU 2830 N ASP A 398 1811 2397 2505 -385 5 127 N ATOM 2831 CA ASP A 398 -60.382 -4.473 69.019 1.00 17.92 C ANISOU 2831 CA ASP A 398 1839 2446 2523 -381 -26 116 C ATOM 2832 C ASP A 398 -59.328 -3.387 68.724 1.00 21.26 C ANISOU 2832 C ASP A 398 2281 2871 2924 -344 -26 120 C ATOM 2833 O ASP A 398 -59.493 -2.231 69.126 1.00 19.85 O ANISOU 2833 O ASP A 398 2084 2711 2747 -319 -23 133 O ATOM 2834 CB ASP A 398 -61.812 -3.926 68.813 1.00 20.32 C ANISOU 2834 CB ASP A 398 2095 2784 2843 -389 -44 120 C ATOM 2835 CG ASP A 398 -62.168 -3.624 67.362 1.00 32.93 C ANISOU 2835 CG ASP A 398 3687 4399 4426 -393 -81 109 C ATOM 2836 OD1 ASP A 398 -61.238 -3.544 66.524 1.00 33.50 O ANISOU 2836 OD1 ASP A 398 3794 4463 4474 -384 -91 100 O ATOM 2837 OD2 ASP A 398 -63.364 -3.411 67.079 1.00 40.60 O ANISOU 2837 OD2 ASP A 398 4619 5396 5411 -406 -101 111 O ATOM 2838 N ALA A 399 -58.238 -3.771 68.032 1.00 18.23 N ANISOU 2838 N ALA A 399 1937 2469 2523 -341 -29 108 N ATOM 2839 CA ALA A 399 -57.139 -2.855 67.717 1.00 17.70 C ANISOU 2839 CA ALA A 399 1889 2400 2435 -309 -27 111 C ATOM 2840 C ALA A 399 -57.578 -1.748 66.746 1.00 19.85 C ANISOU 2840 C ALA A 399 2146 2700 2694 -297 -53 112 C ATOM 2841 O ALA A 399 -57.230 -0.585 66.946 1.00 19.33 O ANISOU 2841 O ALA A 399 2077 2644 2623 -268 -50 124 O ATOM 2842 CB ALA A 399 -55.966 -3.629 67.134 1.00 18.51 C ANISOU 2842 CB ALA A 399 2033 2476 2523 -312 -23 97 C ATOM 2843 N LYS A 400 -58.360 -2.113 65.702 1.00 15.35 N ANISOU 2843 N LYS A 400 1568 2143 2120 -319 -80 101 N ATOM 2844 CA LYS A 400 -58.840 -1.155 64.697 1.00 15.37 C ANISOU 2844 CA LYS A 400 1558 2173 2110 -310 -109 103 C ATOM 2845 C LYS A 400 -59.658 -0.031 65.342 1.00 18.87 C ANISOU 2845 C LYS A 400 1962 2640 2570 -291 -110 122 C ATOM 2846 O LYS A 400 -59.397 1.147 65.083 1.00 17.85 O ANISOU 2846 O LYS A 400 1831 2521 2430 -263 -116 132 O ATOM 2847 CB LYS A 400 -59.676 -1.875 63.612 1.00 18.15 C ANISOU 2847 CB LYS A 400 1904 2535 2456 -342 -140 87 C ATOM 2848 CG LYS A 400 -60.176 -0.941 62.505 1.00 25.50 C ANISOU 2848 CG LYS A 400 2824 3494 3370 -334 -174 91 C ATOM 2849 CD LYS A 400 -61.046 -1.674 61.492 1.00 28.56 C ANISOU 2849 CD LYS A 400 3205 3893 3752 -368 -207 75 C ATOM 2850 CE LYS A 400 -61.613 -0.730 60.453 1.00 29.03 C ANISOU 2850 CE LYS A 400 3251 3983 3796 -360 -244 82 C ATOM 2851 NZ LYS A 400 -62.407 -1.452 59.427 1.00 32.19 N ANISOU 2851 NZ LYS A 400 3648 4395 4187 -395 -280 66 N ATOM 2852 N SER A 401 -60.648 -0.397 66.194 1.00 15.56 N ANISOU 2852 N SER A 401 1509 2227 2178 -305 -102 127 N ATOM 2853 CA SER A 401 -61.518 0.578 66.859 1.00 15.29 C ANISOU 2853 CA SER A 401 1434 2213 2162 -288 -98 143 C ATOM 2854 C SER A 401 -60.718 1.545 67.755 1.00 17.87 C ANISOU 2854 C SER A 401 1771 2532 2486 -253 -73 156 C ATOM 2855 O SER A 401 -61.008 2.742 67.772 1.00 17.98 O ANISOU 2855 O SER A 401 1767 2562 2503 -228 -78 167 O ATOM 2856 CB SER A 401 -62.594 -0.131 67.671 1.00 19.73 C ANISOU 2856 CB SER A 401 1962 2780 2753 -312 -88 145 C ATOM 2857 OG SER A 401 -63.443 0.799 68.312 1.00 30.77 O ANISOU 2857 OG SER A 401 3320 4200 4172 -295 -84 159 O ATOM 2858 N GLU A 402 -59.694 1.027 68.483 1.00 12.34 N ANISOU 2858 N GLU A 402 1101 1806 1781 -252 -47 154 N ATOM 2859 CA GLU A 402 -58.837 1.876 69.320 1.00 10.65 C ANISOU 2859 CA GLU A 402 900 1584 1562 -222 -24 165 C ATOM 2860 C GLU A 402 -57.967 2.791 68.458 1.00 14.31 C ANISOU 2860 C GLU A 402 1386 2049 2004 -199 -37 165 C ATOM 2861 O GLU A 402 -57.810 3.972 68.778 1.00 13.49 O ANISOU 2861 O GLU A 402 1276 1950 1899 -172 -32 176 O ATOM 2862 CB GLU A 402 -57.958 1.019 70.256 1.00 11.34 C ANISOU 2862 CB GLU A 402 1014 1645 1650 -229 2 164 C ATOM 2863 CG GLU A 402 -58.721 0.399 71.417 1.00 16.60 C ANISOU 2863 CG GLU A 402 1661 2310 2336 -245 22 169 C ATOM 2864 CD GLU A 402 -59.295 1.392 72.412 1.00 33.89 C ANISOU 2864 CD GLU A 402 3825 4515 4538 -226 38 182 C ATOM 2865 OE1 GLU A 402 -58.821 2.551 72.440 1.00 26.27 O ANISOU 2865 OE1 GLU A 402 2864 3554 3564 -198 38 187 O ATOM 2866 OE2 GLU A 402 -60.173 0.991 73.208 1.00 30.99 O ANISOU 2866 OE2 GLU A 402 3434 4153 4188 -241 52 186 O ATOM 2867 N TYR A 403 -57.415 2.246 67.338 1.00 10.76 N ANISOU 2867 N TYR A 403 961 1591 1535 -210 -52 153 N ATOM 2868 CA TYR A 403 -56.594 3.014 66.391 1.00 10.56 C ANISOU 2868 CA TYR A 403 958 1567 1487 -192 -64 153 C ATOM 2869 C TYR A 403 -57.381 4.216 65.811 1.00 15.71 C ANISOU 2869 C TYR A 403 1586 2244 2138 -177 -87 164 C ATOM 2870 O TYR A 403 -56.886 5.348 65.833 1.00 14.26 O ANISOU 2870 O TYR A 403 1408 2062 1948 -151 -84 174 O ATOM 2871 CB TYR A 403 -56.087 2.094 65.251 1.00 11.35 C ANISOU 2871 CB TYR A 403 1088 1658 1568 -212 -76 136 C ATOM 2872 CG TYR A 403 -55.502 2.845 64.070 1.00 11.57 C ANISOU 2872 CG TYR A 403 1135 1692 1570 -198 -91 136 C ATOM 2873 CD1 TYR A 403 -54.161 3.221 64.053 1.00 12.36 C ANISOU 2873 CD1 TYR A 403 1263 1777 1656 -180 -75 138 C ATOM 2874 CD2 TYR A 403 -56.269 3.110 62.935 1.00 12.50 C ANISOU 2874 CD2 TYR A 403 1244 1831 1675 -206 -122 134 C ATOM 2875 CE1 TYR A 403 -53.607 3.879 62.953 1.00 11.73 C ANISOU 2875 CE1 TYR A 403 1202 1702 1551 -170 -86 138 C ATOM 2876 CE2 TYR A 403 -55.730 3.783 61.837 1.00 12.83 C ANISOU 2876 CE2 TYR A 403 1306 1878 1689 -195 -136 136 C ATOM 2877 CZ TYR A 403 -54.397 4.163 61.848 1.00 15.73 C ANISOU 2877 CZ TYR A 403 1702 2229 2043 -178 -116 137 C ATOM 2878 OH TYR A 403 -53.856 4.805 60.763 1.00 13.56 O ANISOU 2878 OH TYR A 403 1449 1960 1741 -169 -127 139 O ATOM 2879 N GLU A 404 -58.600 3.957 65.286 1.00 13.53 N ANISOU 2879 N GLU A 404 1283 1987 1870 -194 -110 162 N ATOM 2880 CA GLU A 404 -59.437 4.998 64.679 1.00 13.68 C ANISOU 2880 CA GLU A 404 1277 2031 1891 -181 -136 173 C ATOM 2881 C GLU A 404 -59.907 6.023 65.715 1.00 17.94 C ANISOU 2881 C GLU A 404 1787 2577 2453 -155 -121 188 C ATOM 2882 O GLU A 404 -59.952 7.219 65.416 1.00 17.11 O ANISOU 2882 O GLU A 404 1677 2481 2345 -130 -131 200 O ATOM 2883 CB GLU A 404 -60.640 4.375 63.956 1.00 15.45 C ANISOU 2883 CB GLU A 404 1475 2273 2121 -207 -166 166 C ATOM 2884 CG GLU A 404 -60.254 3.505 62.771 1.00 23.04 C ANISOU 2884 CG GLU A 404 2467 3230 3056 -231 -185 149 C ATOM 2885 CD GLU A 404 -61.429 2.946 61.993 1.00 39.03 C ANISOU 2885 CD GLU A 404 4469 5274 5085 -259 -219 142 C ATOM 2886 OE1 GLU A 404 -62.505 2.738 62.603 1.00 26.51 O ANISOU 2886 OE1 GLU A 404 2844 3700 3528 -269 -219 146 O ATOM 2887 OE2 GLU A 404 -61.260 2.667 60.785 1.00 35.28 O ANISOU 2887 OE2 GLU A 404 4018 4804 4584 -273 -243 132 O ATOM 2888 N ALA A 405 -60.255 5.556 66.946 1.00 14.23 N ANISOU 2888 N ALA A 405 1300 2101 2004 -162 -96 188 N ATOM 2889 CA ALA A 405 -60.684 6.457 68.030 1.00 13.78 C ANISOU 2889 CA ALA A 405 1219 2050 1968 -139 -77 200 C ATOM 2890 C ALA A 405 -59.541 7.411 68.441 1.00 18.09 C ANISOU 2890 C ALA A 405 1791 2580 2500 -111 -60 206 C ATOM 2891 O ALA A 405 -59.792 8.567 68.784 1.00 17.03 O ANISOU 2891 O ALA A 405 1643 2452 2375 -85 -56 217 O ATOM 2892 CB ALA A 405 -61.152 5.650 69.231 1.00 14.26 C ANISOU 2892 CB ALA A 405 1264 2106 2048 -156 -51 198 C ATOM 2893 N GLY A 406 -58.299 6.927 68.342 1.00 15.23 N ANISOU 2893 N GLY A 406 1468 2199 2119 -115 -51 199 N ATOM 2894 CA GLY A 406 -57.118 7.735 68.618 1.00 14.59 C ANISOU 2894 CA GLY A 406 1414 2104 2026 -92 -38 204 C ATOM 2895 C GLY A 406 -56.873 8.795 67.563 1.00 17.10 C ANISOU 2895 C GLY A 406 1739 2428 2329 -74 -58 211 C ATOM 2896 O GLY A 406 -56.590 9.951 67.893 1.00 16.05 O ANISOU 2896 O GLY A 406 1608 2292 2198 -49 -51 221 O ATOM 2897 N VAL A 407 -56.990 8.410 66.271 1.00 13.84 N ANISOU 2897 N VAL A 407 1333 2023 1902 -88 -84 206 N ATOM 2898 CA VAL A 407 -56.804 9.347 65.145 1.00 13.74 C ANISOU 2898 CA VAL A 407 1331 2018 1872 -73 -106 214 C ATOM 2899 C VAL A 407 -57.916 10.427 65.144 1.00 17.66 C ANISOU 2899 C VAL A 407 1794 2532 2385 -54 -121 228 C ATOM 2900 O VAL A 407 -57.630 11.607 64.930 1.00 17.23 O ANISOU 2900 O VAL A 407 1745 2476 2326 -30 -124 240 O ATOM 2901 CB VAL A 407 -56.730 8.592 63.773 1.00 17.25 C ANISOU 2901 CB VAL A 407 1793 2469 2294 -95 -130 204 C ATOM 2902 CG1 VAL A 407 -56.561 9.573 62.611 1.00 17.06 C ANISOU 2902 CG1 VAL A 407 1781 2453 2248 -81 -152 214 C ATOM 2903 CG2 VAL A 407 -55.609 7.567 63.775 1.00 16.50 C ANISOU 2903 CG2 VAL A 407 1732 2354 2185 -110 -112 189 C ATOM 2904 N ARG A 408 -59.174 10.018 65.437 1.00 14.25 N ANISOU 2904 N ARG A 408 1324 2115 1974 -65 -128 227 N ATOM 2905 CA ARG A 408 -60.315 10.942 65.473 1.00 14.09 C ANISOU 2905 CA ARG A 408 1267 2113 1976 -47 -141 241 C ATOM 2906 C ARG A 408 -60.189 11.959 66.609 1.00 17.49 C ANISOU 2906 C ARG A 408 1689 2533 2422 -18 -115 249 C ATOM 2907 O ARG A 408 -60.556 13.117 66.435 1.00 16.87 O ANISOU 2907 O ARG A 408 1598 2460 2351 7 -124 262 O ATOM 2908 CB ARG A 408 -61.643 10.168 65.577 1.00 14.21 C ANISOU 2908 CB ARG A 408 1242 2146 2012 -67 -152 236 C ATOM 2909 CG ARG A 408 -62.006 9.418 64.301 1.00 23.34 C ANISOU 2909 CG ARG A 408 2399 3315 3153 -93 -187 230 C ATOM 2910 CD ARG A 408 -63.329 8.695 64.430 1.00 34.06 C ANISOU 2910 CD ARG A 408 3715 4691 4535 -115 -199 226 C ATOM 2911 NE ARG A 408 -63.695 8.010 63.188 1.00 42.70 N ANISOU 2911 NE ARG A 408 4812 5798 5614 -141 -235 219 N ATOM 2912 CZ ARG A 408 -64.401 8.576 62.216 1.00 60.55 C ANISOU 2912 CZ ARG A 408 7054 8079 7872 -136 -273 228 C ATOM 2913 NH1 ARG A 408 -64.831 9.825 62.340 1.00 50.44 N ANISOU 2913 NH1 ARG A 408 5751 6808 6607 -103 -279 247 N ATOM 2914 NH2 ARG A 408 -64.682 7.897 61.111 1.00 48.70 N ANISOU 2914 NH2 ARG A 408 5561 6590 6353 -162 -307 220 N ATOM 2915 N ALA A 409 -59.651 11.531 67.767 1.00 14.27 N ANISOU 2915 N ALA A 409 1292 2110 2018 -23 -82 241 N ATOM 2916 CA ALA A 409 -59.421 12.438 68.899 1.00 14.26 C ANISOU 2916 CA ALA A 409 1291 2099 2028 2 -55 246 C ATOM 2917 C ALA A 409 -58.291 13.438 68.583 1.00 18.12 C ANISOU 2917 C ALA A 409 1812 2572 2499 22 -55 252 C ATOM 2918 O ALA A 409 -58.311 14.565 69.079 1.00 17.93 O ANISOU 2918 O ALA A 409 1785 2543 2485 47 -45 260 O ATOM 2919 CB ALA A 409 -59.082 11.643 70.146 1.00 14.90 C ANISOU 2919 CB ALA A 409 1379 2169 2113 -11 -24 238 C ATOM 2920 N SER A 410 -57.311 13.025 67.734 1.00 14.60 N ANISOU 2920 N SER A 410 1398 2119 2028 11 -65 249 N ATOM 2921 CA SER A 410 -56.190 13.893 67.345 1.00 14.10 C ANISOU 2921 CA SER A 410 1366 2043 1948 26 -65 255 C ATOM 2922 C SER A 410 -56.633 14.940 66.336 1.00 17.42 C ANISOU 2922 C SER A 410 1780 2472 2366 43 -90 269 C ATOM 2923 O SER A 410 -56.250 16.101 66.452 1.00 16.76 O ANISOU 2923 O SER A 410 1706 2379 2284 66 -86 278 O ATOM 2924 CB SER A 410 -55.042 13.067 66.780 1.00 17.47 C ANISOU 2924 CB SER A 410 1826 2459 2351 8 -64 246 C ATOM 2925 OG SER A 410 -53.910 13.880 66.514 1.00 27.10 O ANISOU 2925 OG SER A 410 3074 3666 3557 22 -59 252 O ATOM 2926 N PHE A 411 -57.479 14.542 65.361 1.00 14.08 N ANISOU 2926 N PHE A 411 1342 2069 1941 32 -119 270 N ATOM 2927 CA PHE A 411 -58.045 15.487 64.389 1.00 14.06 C ANISOU 2927 CA PHE A 411 1329 2076 1935 48 -147 286 C ATOM 2928 C PHE A 411 -58.986 16.480 65.081 1.00 18.53 C ANISOU 2928 C PHE A 411 1862 2646 2532 74 -144 297 C ATOM 2929 O PHE A 411 -59.046 17.644 64.689 1.00 18.88 O ANISOU 2929 O PHE A 411 1908 2688 2578 98 -155 312 O ATOM 2930 CB PHE A 411 -58.772 14.738 63.257 1.00 15.65 C ANISOU 2930 CB PHE A 411 1520 2299 2127 27 -180 284 C ATOM 2931 CG PHE A 411 -57.860 14.291 62.136 1.00 16.42 C ANISOU 2931 CG PHE A 411 1657 2394 2189 11 -192 279 C ATOM 2932 CD1 PHE A 411 -56.851 13.364 62.365 1.00 18.63 C ANISOU 2932 CD1 PHE A 411 1964 2660 2456 -7 -170 263 C ATOM 2933 CD2 PHE A 411 -58.058 14.739 60.837 1.00 17.79 C ANISOU 2933 CD2 PHE A 411 1838 2579 2342 13 -224 290 C ATOM 2934 CE1 PHE A 411 -56.011 12.953 61.330 1.00 18.83 C ANISOU 2934 CE1 PHE A 411 2023 2682 2449 -20 -177 257 C ATOM 2935 CE2 PHE A 411 -57.223 14.319 59.801 1.00 20.16 C ANISOU 2935 CE2 PHE A 411 2176 2877 2607 -2 -231 285 C ATOM 2936 CZ PHE A 411 -56.201 13.436 60.056 1.00 17.60 C ANISOU 2936 CZ PHE A 411 1877 2538 2271 -18 -206 267 C ATOM 2937 N ALA A 412 -59.655 16.040 66.166 1.00 14.89 N ANISOU 2937 N ALA A 412 1373 2189 2095 71 -125 289 N ATOM 2938 CA ALA A 412 -60.490 16.927 66.977 1.00 14.74 C ANISOU 2938 CA ALA A 412 1324 2172 2106 96 -113 296 C ATOM 2939 C ALA A 412 -59.613 17.918 67.730 1.00 18.36 C ANISOU 2939 C ALA A 412 1806 2607 2564 118 -88 298 C ATOM 2940 O ALA A 412 -59.914 19.113 67.755 1.00 17.82 O ANISOU 2940 O ALA A 412 1730 2534 2508 146 -90 309 O ATOM 2941 CB ALA A 412 -61.321 16.113 67.955 1.00 15.29 C ANISOU 2941 CB ALA A 412 1361 2250 2197 83 -95 286 C ATOM 2942 N THR A 413 -58.461 17.436 68.256 1.00 14.19 N ANISOU 2942 N THR A 413 1310 2063 2018 106 -67 287 N ATOM 2943 CA THR A 413 -57.482 18.274 68.952 1.00 13.63 C ANISOU 2943 CA THR A 413 1265 1970 1943 121 -45 287 C ATOM 2944 C THR A 413 -56.926 19.374 68.015 1.00 18.81 C ANISOU 2944 C THR A 413 1942 2617 2588 138 -62 301 C ATOM 2945 O THR A 413 -56.737 20.515 68.447 1.00 17.56 O ANISOU 2945 O THR A 413 1790 2444 2439 161 -51 306 O ATOM 2946 CB THR A 413 -56.355 17.386 69.536 1.00 16.79 C ANISOU 2946 CB THR A 413 1693 2358 2327 101 -25 274 C ATOM 2947 OG1 THR A 413 -56.899 16.564 70.577 1.00 11.30 O ANISOU 2947 OG1 THR A 413 980 1669 1645 89 -6 265 O ATOM 2948 CG2 THR A 413 -55.179 18.201 70.071 1.00 14.56 C ANISOU 2948 CG2 THR A 413 1441 2054 2038 113 -8 275 C ATOM 2949 N TRP A 414 -56.704 19.032 66.728 1.00 17.31 N ANISOU 2949 N TRP A 414 1764 2435 2378 126 -87 306 N ATOM 2950 CA TRP A 414 -56.122 19.964 65.763 1.00 17.88 C ANISOU 2950 CA TRP A 414 1859 2499 2435 138 -102 320 C ATOM 2951 C TRP A 414 -57.175 20.673 64.890 1.00 21.68 C ANISOU 2951 C TRP A 414 2320 2994 2925 155 -132 337 C ATOM 2952 O TRP A 414 -56.817 21.400 63.963 1.00 21.14 O ANISOU 2952 O TRP A 414 2270 2920 2842 163 -149 352 O ATOM 2953 CB TRP A 414 -55.071 19.260 64.898 1.00 16.85 C ANISOU 2953 CB TRP A 414 1761 2367 2273 116 -108 316 C ATOM 2954 CG TRP A 414 -53.814 18.945 65.641 1.00 17.78 C ANISOU 2954 CG TRP A 414 1904 2468 2385 108 -80 304 C ATOM 2955 CD1 TRP A 414 -53.460 17.742 66.178 1.00 20.53 C ANISOU 2955 CD1 TRP A 414 2254 2815 2729 87 -66 289 C ATOM 2956 CD2 TRP A 414 -52.822 19.886 66.075 1.00 17.61 C ANISOU 2956 CD2 TRP A 414 1905 2425 2362 121 -64 308 C ATOM 2957 NE1 TRP A 414 -52.268 17.860 66.858 1.00 20.02 N ANISOU 2957 NE1 TRP A 414 2213 2733 2662 87 -44 284 N ATOM 2958 CE2 TRP A 414 -51.862 19.170 66.823 1.00 21.57 C ANISOU 2958 CE2 TRP A 414 2420 2916 2859 107 -42 295 C ATOM 2959 CE3 TRP A 414 -52.642 21.271 65.889 1.00 18.94 C ANISOU 2959 CE3 TRP A 414 2081 2580 2534 142 -67 322 C ATOM 2960 CZ2 TRP A 414 -50.732 19.789 67.381 1.00 20.81 C ANISOU 2960 CZ2 TRP A 414 2346 2801 2762 112 -25 294 C ATOM 2961 CZ3 TRP A 414 -51.522 21.879 66.438 1.00 20.45 C ANISOU 2961 CZ3 TRP A 414 2296 2751 2724 146 -48 321 C ATOM 2962 CH2 TRP A 414 -50.587 21.144 67.180 1.00 20.86 C ANISOU 2962 CH2 TRP A 414 2360 2794 2770 131 -28 307 C ATOM 2963 N GLY A 415 -58.453 20.508 65.243 1.00 18.54 N ANISOU 2963 N GLY A 415 1882 2610 2551 160 -138 337 N ATOM 2964 CA GLY A 415 -59.560 21.178 64.557 1.00 18.40 C ANISOU 2964 CA GLY A 415 1837 2606 2548 178 -167 354 C ATOM 2965 C GLY A 415 -59.715 20.790 63.095 1.00 20.97 C ANISOU 2965 C GLY A 415 2169 2948 2850 163 -204 363 C ATOM 2966 O GLY A 415 -60.067 21.631 62.262 1.00 20.82 O ANISOU 2966 O GLY A 415 2148 2933 2830 180 -231 383 O ATOM 2967 N VAL A 416 -59.470 19.508 62.773 1.00 16.14 N ANISOU 2967 N VAL A 416 1566 2347 2219 132 -208 349 N ATOM 2968 CA VAL A 416 -59.625 19.001 61.401 1.00 16.16 C ANISOU 2968 CA VAL A 416 1577 2367 2196 114 -243 353 C ATOM 2969 C VAL A 416 -60.529 17.751 61.359 1.00 19.76 C ANISOU 2969 C VAL A 416 2004 2845 2659 88 -256 340 C ATOM 2970 O VAL A 416 -60.323 16.862 60.529 1.00 19.27 O ANISOU 2970 O VAL A 416 1959 2792 2572 62 -272 331 O ATOM 2971 CB VAL A 416 -58.253 18.760 60.699 1.00 19.79 C ANISOU 2971 CB VAL A 416 2086 2816 2617 99 -238 348 C ATOM 2972 CG1 VAL A 416 -57.679 20.062 60.167 1.00 19.53 C ANISOU 2972 CG1 VAL A 416 2078 2770 2574 121 -243 369 C ATOM 2973 CG2 VAL A 416 -57.262 18.065 61.639 1.00 19.18 C ANISOU 2973 CG2 VAL A 416 2027 2723 2539 86 -201 329 C ATOM 2974 N THR A 417 -61.583 17.733 62.210 1.00 16.32 N ANISOU 2974 N THR A 417 1525 2417 2259 96 -249 338 N ATOM 2975 CA THR A 417 -62.538 16.614 62.293 1.00 16.17 C ANISOU 2975 CA THR A 417 1472 2418 2252 72 -259 327 C ATOM 2976 C THR A 417 -63.252 16.360 60.944 1.00 20.35 C ANISOU 2976 C THR A 417 1992 2971 2769 59 -307 335 C ATOM 2977 O THR A 417 -63.499 15.206 60.587 1.00 19.04 O ANISOU 2977 O THR A 417 1822 2817 2593 28 -319 321 O ATOM 2978 CB THR A 417 -63.538 16.865 63.439 1.00 20.68 C ANISOU 2978 CB THR A 417 1998 2994 2866 87 -241 328 C ATOM 2979 OG1 THR A 417 -62.822 16.900 64.672 1.00 16.99 O ANISOU 2979 OG1 THR A 417 1546 2506 2404 92 -198 318 O ATOM 2980 CG2 THR A 417 -64.639 15.802 63.504 1.00 18.06 C ANISOU 2980 CG2 THR A 417 1626 2684 2552 62 -252 319 C ATOM 2981 N SER A 418 -63.558 17.438 60.192 1.00 17.68 N ANISOU 2981 N SER A 418 1650 2637 2429 82 -334 357 N ATOM 2982 CA SER A 418 -64.254 17.321 58.904 1.00 18.00 C ANISOU 2982 CA SER A 418 1682 2701 2455 73 -383 367 C ATOM 2983 C SER A 418 -63.412 16.545 57.856 1.00 21.99 C ANISOU 2983 C SER A 418 2234 3208 2913 43 -396 357 C ATOM 2984 O SER A 418 -63.934 16.164 56.808 1.00 21.64 O ANISOU 2984 O SER A 418 2187 3184 2852 26 -436 359 O ATOM 2985 CB SER A 418 -64.621 18.702 58.367 1.00 21.15 C ANISOU 2985 CB SER A 418 2074 3102 2861 107 -408 395 C ATOM 2986 OG SER A 418 -63.466 19.497 58.154 1.00 26.30 O ANISOU 2986 OG SER A 418 2771 3732 3489 121 -394 404 O ATOM 2987 N GLU A 419 -62.122 16.285 58.166 1.00 18.36 N ANISOU 2987 N GLU A 419 1816 2727 2434 36 -363 344 N ATOM 2988 CA GLU A 419 -61.221 15.610 57.230 1.00 17.83 C ANISOU 2988 CA GLU A 419 1794 2658 2324 12 -368 333 C ATOM 2989 C GLU A 419 -60.896 14.161 57.664 1.00 21.84 C ANISOU 2989 C GLU A 419 2309 3162 2829 -20 -347 305 C ATOM 2990 O GLU A 419 -60.359 13.392 56.864 1.00 21.31 O ANISOU 2990 O GLU A 419 2273 3096 2729 -44 -354 292 O ATOM 2991 CB GLU A 419 -59.917 16.419 57.055 1.00 18.64 C ANISOU 2991 CB GLU A 419 1940 2740 2404 28 -348 341 C ATOM 2992 CG GLU A 419 -60.136 17.873 56.644 1.00 30.45 C ANISOU 2992 CG GLU A 419 3433 4234 3902 59 -366 370 C ATOM 2993 CD GLU A 419 -60.722 18.078 55.256 1.00 55.07 C ANISOU 2993 CD GLU A 419 6555 7373 6996 55 -414 386 C ATOM 2994 OE1 GLU A 419 -60.520 17.198 54.387 1.00 49.38 O ANISOU 2994 OE1 GLU A 419 5857 6663 6241 26 -429 374 O ATOM 2995 OE2 GLU A 419 -61.304 19.159 55.015 1.00 51.02 O ANISOU 2995 OE2 GLU A 419 6026 6863 6495 81 -436 411 O ATOM 2996 N VAL A 420 -61.191 13.802 58.940 1.00 18.03 N ANISOU 2996 N VAL A 420 1798 2672 2378 -19 -320 296 N ATOM 2997 CA VAL A 420 -60.788 12.497 59.490 1.00 17.59 C ANISOU 2997 CA VAL A 420 1753 2609 2323 -46 -296 273 C ATOM 2998 C VAL A 420 -61.451 11.270 58.768 1.00 22.76 C ANISOU 2998 C VAL A 420 2401 3280 2969 -82 -322 258 C ATOM 2999 O VAL A 420 -60.800 10.239 58.601 1.00 22.55 O ANISOU 2999 O VAL A 420 2402 3244 2924 -106 -311 239 O ATOM 3000 CB VAL A 420 -60.931 12.431 61.045 1.00 20.54 C ANISOU 3000 CB VAL A 420 2102 2971 2731 -38 -260 269 C ATOM 3001 CG1 VAL A 420 -62.388 12.212 61.461 1.00 20.55 C ANISOU 3001 CG1 VAL A 420 2050 2991 2765 -42 -271 271 C ATOM 3002 CG2 VAL A 420 -60.028 11.349 61.631 1.00 19.79 C ANISOU 3002 CG2 VAL A 420 2032 2858 2629 -58 -229 249 C ATOM 3003 N ASP A 421 -62.717 11.413 58.313 1.00 20.69 N ANISOU 3003 N ASP A 421 2101 3041 2718 -84 -358 267 N ATOM 3004 CA ASP A 421 -63.424 10.316 57.626 1.00 21.22 C ANISOU 3004 CA ASP A 421 2158 3125 2778 -119 -387 253 C ATOM 3005 C ASP A 421 -62.717 9.906 56.330 1.00 25.68 C ANISOU 3005 C ASP A 421 2771 3690 3296 -138 -406 244 C ATOM 3006 O ASP A 421 -62.459 8.718 56.120 1.00 25.63 O ANISOU 3006 O ASP A 421 2783 3678 3276 -168 -402 221 O ATOM 3007 CB ASP A 421 -64.895 10.693 57.347 1.00 23.51 C ANISOU 3007 CB ASP A 421 2398 3443 3093 -116 -426 267 C ATOM 3008 CG ASP A 421 -65.790 10.660 58.580 1.00 33.16 C ANISOU 3008 CG ASP A 421 3569 4669 4363 -109 -407 269 C ATOM 3009 OD1 ASP A 421 -65.312 10.219 59.651 1.00 32.24 O ANISOU 3009 OD1 ASP A 421 3457 4534 4259 -113 -366 258 O ATOM 3010 OD2 ASP A 421 -66.983 11.012 58.456 1.00 40.50 O ANISOU 3010 OD2 ASP A 421 4451 5619 5317 -103 -434 282 O ATOM 3011 N ASP A 422 -62.383 10.893 55.465 1.00 21.67 N ANISOU 3011 N ASP A 422 2285 3186 2763 -119 -425 261 N ATOM 3012 CA ASP A 422 -61.673 10.626 54.208 1.00 21.43 C ANISOU 3012 CA ASP A 422 2302 3157 2684 -134 -440 254 C ATOM 3013 C ASP A 422 -60.230 10.185 54.474 1.00 23.06 C ANISOU 3013 C ASP A 422 2552 3337 2873 -138 -397 238 C ATOM 3014 O ASP A 422 -59.685 9.376 53.726 1.00 23.28 O ANISOU 3014 O ASP A 422 2615 3361 2868 -161 -399 220 O ATOM 3015 CB ASP A 422 -61.695 11.869 53.295 1.00 23.97 C ANISOU 3015 CB ASP A 422 2635 3488 2984 -112 -468 280 C ATOM 3016 CG ASP A 422 -63.088 12.261 52.814 1.00 34.13 C ANISOU 3016 CG ASP A 422 3882 4803 4284 -109 -517 297 C ATOM 3017 OD1 ASP A 422 -63.933 11.353 52.635 1.00 34.34 O ANISOU 3017 OD1 ASP A 422 3886 4846 4316 -137 -540 284 O ATOM 3018 OD2 ASP A 422 -63.295 13.454 52.516 1.00 40.79 O ANISOU 3018 OD2 ASP A 422 4719 5652 5129 -81 -534 324 O ATOM 3019 N TYR A 423 -59.617 10.715 55.552 1.00 17.94 N ANISOU 3019 N TYR A 423 1901 2670 2246 -115 -360 244 N ATOM 3020 CA TYR A 423 -58.251 10.360 55.951 1.00 16.81 C ANISOU 3020 CA TYR A 423 1793 2502 2093 -115 -320 231 C ATOM 3021 C TYR A 423 -58.155 8.860 56.292 1.00 19.46 C ANISOU 3021 C TYR A 423 2133 2829 2433 -145 -305 204 C ATOM 3022 O TYR A 423 -57.318 8.156 55.727 1.00 17.76 O ANISOU 3022 O TYR A 423 1954 2603 2191 -161 -296 188 O ATOM 3023 CB TYR A 423 -57.807 11.223 57.162 1.00 17.34 C ANISOU 3023 CB TYR A 423 1849 2552 2187 -86 -288 244 C ATOM 3024 CG TYR A 423 -56.366 11.011 57.584 1.00 18.54 C ANISOU 3024 CG TYR A 423 2034 2680 2330 -84 -250 234 C ATOM 3025 CD1 TYR A 423 -55.347 11.812 57.077 1.00 20.65 C ANISOU 3025 CD1 TYR A 423 2332 2938 2574 -69 -242 244 C ATOM 3026 CD2 TYR A 423 -56.042 10.116 58.599 1.00 18.89 C ANISOU 3026 CD2 TYR A 423 2075 2710 2393 -94 -221 218 C ATOM 3027 CE1 TYR A 423 -54.027 11.659 57.499 1.00 21.73 C ANISOU 3027 CE1 TYR A 423 2495 3054 2707 -67 -207 236 C ATOM 3028 CE2 TYR A 423 -54.728 9.966 59.041 1.00 19.30 C ANISOU 3028 CE2 TYR A 423 2154 2740 2440 -89 -189 212 C ATOM 3029 CZ TYR A 423 -53.721 10.730 58.479 1.00 26.48 C ANISOU 3029 CZ TYR A 423 3092 3642 3327 -76 -182 220 C ATOM 3030 OH TYR A 423 -52.423 10.578 58.902 1.00 26.70 O ANISOU 3030 OH TYR A 423 3143 3649 3353 -73 -150 214 O ATOM 3031 N LEU A 424 -59.067 8.366 57.171 1.00 16.75 N ANISOU 3031 N LEU A 424 1751 2490 2124 -153 -304 201 N ATOM 3032 CA LEU A 424 -59.063 6.964 57.644 1.00 16.89 C ANISOU 3032 CA LEU A 424 1769 2497 2152 -181 -289 178 C ATOM 3033 C LEU A 424 -59.398 5.940 56.536 1.00 20.32 C ANISOU 3033 C LEU A 424 2219 2940 2562 -214 -316 159 C ATOM 3034 O LEU A 424 -59.064 4.764 56.673 1.00 19.42 O ANISOU 3034 O LEU A 424 2121 2811 2447 -237 -301 138 O ATOM 3035 CB LEU A 424 -60.034 6.791 58.839 1.00 17.44 C ANISOU 3035 CB LEU A 424 1792 2570 2263 -181 -280 182 C ATOM 3036 CG LEU A 424 -59.577 7.403 60.175 1.00 22.14 C ANISOU 3036 CG LEU A 424 2379 3151 2882 -155 -244 192 C ATOM 3037 CD1 LEU A 424 -60.670 7.301 61.218 1.00 22.05 C ANISOU 3037 CD1 LEU A 424 2322 3148 2909 -156 -238 196 C ATOM 3038 CD2 LEU A 424 -58.295 6.727 60.684 1.00 25.83 C ANISOU 3038 CD2 LEU A 424 2880 3591 3341 -160 -209 179 C ATOM 3039 N THR A 425 -60.104 6.371 55.478 1.00 16.80 N ANISOU 3039 N THR A 425 1767 2518 2098 -218 -356 167 N ATOM 3040 CA THR A 425 -60.505 5.451 54.399 1.00 16.85 C ANISOU 3040 CA THR A 425 1788 2535 2080 -252 -386 149 C ATOM 3041 C THR A 425 -59.509 5.478 53.215 1.00 21.03 C ANISOU 3041 C THR A 425 2371 3060 2560 -255 -389 141 C ATOM 3042 O THR A 425 -59.692 4.743 52.239 1.00 21.28 O ANISOU 3042 O THR A 425 2423 3099 2564 -283 -411 123 O ATOM 3043 CB THR A 425 -61.947 5.752 53.940 1.00 24.87 C ANISOU 3043 CB THR A 425 2764 3581 3105 -259 -434 160 C ATOM 3044 OG1 THR A 425 -62.021 7.104 53.496 1.00 28.72 O ANISOU 3044 OG1 THR A 425 3249 4082 3583 -230 -452 186 O ATOM 3045 CG2 THR A 425 -62.972 5.508 55.039 1.00 22.50 C ANISOU 3045 CG2 THR A 425 2411 3286 2854 -262 -429 164 C ATOM 3046 N SER A 426 -58.450 6.309 53.313 1.00 16.57 N ANISOU 3046 N SER A 426 1829 2483 1985 -228 -364 153 N ATOM 3047 CA SER A 426 -57.488 6.479 52.223 1.00 16.26 C ANISOU 3047 CA SER A 426 1838 2440 1899 -228 -362 149 C ATOM 3048 C SER A 426 -56.360 5.436 52.262 1.00 20.52 C ANISOU 3048 C SER A 426 2414 2955 2427 -242 -326 122 C ATOM 3049 O SER A 426 -55.796 5.168 53.328 1.00 19.55 O ANISOU 3049 O SER A 426 2286 2812 2332 -233 -291 118 O ATOM 3050 CB SER A 426 -56.904 7.884 52.243 1.00 18.51 C ANISOU 3050 CB SER A 426 2130 2724 2180 -195 -353 175 C ATOM 3051 OG SER A 426 -55.917 8.048 51.237 1.00 25.29 O ANISOU 3051 OG SER A 426 3035 3578 2995 -196 -346 172 O ATOM 3052 N THR A 427 -55.968 4.924 51.076 1.00 17.76 N ANISOU 3052 N THR A 427 2105 2607 2036 -261 -334 105 N ATOM 3053 CA THR A 427 -54.873 3.950 50.950 1.00 17.39 C ANISOU 3053 CA THR A 427 2095 2536 1975 -272 -301 79 C ATOM 3054 C THR A 427 -53.562 4.644 50.513 1.00 22.06 C ANISOU 3054 C THR A 427 2721 3119 2540 -253 -275 86 C ATOM 3055 O THR A 427 -52.559 3.968 50.258 1.00 21.51 O ANISOU 3055 O THR A 427 2685 3032 2457 -259 -246 65 O ATOM 3056 CB THR A 427 -55.270 2.821 49.980 1.00 22.46 C ANISOU 3056 CB THR A 427 2760 3183 2590 -308 -322 50 C ATOM 3057 OG1 THR A 427 -55.551 3.384 48.703 1.00 21.03 O ANISOU 3057 OG1 THR A 427 2599 3026 2366 -313 -355 57 O ATOM 3058 CG2 THR A 427 -56.469 2.026 50.471 1.00 20.97 C ANISOU 3058 CG2 THR A 427 2537 3000 2431 -331 -343 41 C ATOM 3059 N GLU A 428 -53.575 5.998 50.431 1.00 19.09 N ANISOU 3059 N GLU A 428 2337 2755 2161 -229 -284 115 N ATOM 3060 CA GLU A 428 -52.383 6.770 50.060 1.00 18.41 C ANISOU 3060 CA GLU A 428 2281 2661 2053 -210 -259 125 C ATOM 3061 C GLU A 428 -51.291 6.578 51.092 1.00 21.95 C ANISOU 3061 C GLU A 428 2728 3082 2528 -197 -214 120 C ATOM 3062 O GLU A 428 -51.540 6.732 52.292 1.00 21.78 O ANISOU 3062 O GLU A 428 2675 3055 2547 -185 -206 129 O ATOM 3063 CB GLU A 428 -52.724 8.270 49.905 1.00 19.88 C ANISOU 3063 CB GLU A 428 2456 2863 2237 -188 -279 159 C ATOM 3064 CG GLU A 428 -53.697 8.570 48.763 1.00 29.61 C ANISOU 3064 CG GLU A 428 3691 4121 3437 -199 -327 168 C ATOM 3065 CD GLU A 428 -53.147 8.340 47.365 1.00 44.33 C ANISOU 3065 CD GLU A 428 5605 5992 5246 -215 -331 157 C ATOM 3066 OE1 GLU A 428 -51.918 8.486 47.177 1.00 23.60 O ANISOU 3066 OE1 GLU A 428 3011 3352 2605 -208 -295 154 O ATOM 3067 OE2 GLU A 428 -53.960 8.107 46.441 1.00 44.13 O ANISOU 3067 OE2 GLU A 428 5587 5987 5192 -234 -370 154 O ATOM 3068 N LYS A 429 -50.108 6.156 50.648 1.00 17.98 N ANISOU 3068 N LYS A 429 2261 2566 2006 -200 -184 105 N ATOM 3069 CA LYS A 429 -49.000 5.867 51.554 1.00 17.16 C ANISOU 3069 CA LYS A 429 2158 2436 1927 -188 -142 99 C ATOM 3070 C LYS A 429 -48.111 7.074 51.719 1.00 19.79 C ANISOU 3070 C LYS A 429 2494 2765 2261 -163 -123 121 C ATOM 3071 O LYS A 429 -47.834 7.769 50.742 1.00 20.11 O ANISOU 3071 O LYS A 429 2557 2816 2268 -161 -128 131 O ATOM 3072 CB LYS A 429 -48.174 4.676 51.031 1.00 19.76 C ANISOU 3072 CB LYS A 429 2520 2750 2240 -204 -117 69 C ATOM 3073 CG LYS A 429 -48.963 3.375 50.926 1.00 31.08 C ANISOU 3073 CG LYS A 429 3952 4181 3675 -230 -132 43 C ATOM 3074 CD LYS A 429 -48.120 2.265 50.316 1.00 39.45 C ANISOU 3074 CD LYS A 429 5050 5224 4717 -244 -106 12 C ATOM 3075 CE LYS A 429 -48.838 0.940 50.318 1.00 50.81 C ANISOU 3075 CE LYS A 429 6489 6656 6162 -271 -119 -14 C ATOM 3076 NZ LYS A 429 -48.001 -0.139 49.736 1.00 60.28 N ANISOU 3076 NZ LYS A 429 7725 7834 7345 -282 -92 -45 N ATOM 3077 N ASN A 430 -47.593 7.298 52.941 1.00 14.88 N ANISOU 3077 N ASN A 430 1853 2128 1675 -147 -100 129 N ATOM 3078 CA ASN A 430 -46.594 8.337 53.153 1.00 14.31 C ANISOU 3078 CA ASN A 430 1785 2048 1605 -126 -78 147 C ATOM 3079 C ASN A 430 -45.236 7.872 52.581 1.00 18.15 C ANISOU 3079 C ASN A 430 2302 2520 2073 -129 -45 132 C ATOM 3080 O ASN A 430 -45.167 6.805 51.964 1.00 17.38 O ANISOU 3080 O ASN A 430 2224 2420 1958 -147 -41 108 O ATOM 3081 CB ASN A 430 -46.484 8.717 54.663 1.00 14.25 C ANISOU 3081 CB ASN A 430 1747 2027 1639 -109 -66 158 C ATOM 3082 CG ASN A 430 -46.046 7.583 55.575 1.00 29.50 C ANISOU 3082 CG ASN A 430 3672 3940 3597 -113 -43 140 C ATOM 3083 OD1 ASN A 430 -45.590 6.524 55.129 1.00 24.17 O ANISOU 3083 OD1 ASN A 430 3016 3256 2912 -127 -31 119 O ATOM 3084 ND2 ASN A 430 -46.131 7.809 56.879 1.00 15.13 N ANISOU 3084 ND2 ASN A 430 1826 2112 1809 -102 -37 150 N ATOM 3085 N GLU A 431 -44.178 8.671 52.750 1.00 14.83 N ANISOU 3085 N GLU A 431 1887 2091 1656 -114 -21 145 N ATOM 3086 CA GLU A 431 -42.880 8.325 52.173 1.00 14.86 C ANISOU 3086 CA GLU A 431 1918 2084 1645 -116 12 133 C ATOM 3087 C GLU A 431 -42.155 7.219 52.959 1.00 18.98 C ANISOU 3087 C GLU A 431 2433 2583 2194 -116 39 113 C ATOM 3088 O GLU A 431 -41.113 6.729 52.516 1.00 18.62 O ANISOU 3088 O GLU A 431 2407 2527 2141 -117 68 99 O ATOM 3089 CB GLU A 431 -42.005 9.571 51.983 1.00 16.06 C ANISOU 3089 CB GLU A 431 2076 2235 1790 -101 27 154 C ATOM 3090 CG GLU A 431 -42.567 10.519 50.927 1.00 26.04 C ANISOU 3090 CG GLU A 431 3356 3518 3019 -103 3 172 C ATOM 3091 CD GLU A 431 -41.682 11.692 50.556 1.00 42.02 C ANISOU 3091 CD GLU A 431 5393 5540 5032 -93 20 193 C ATOM 3092 OE1 GLU A 431 -40.827 12.080 51.383 1.00 38.36 O ANISOU 3092 OE1 GLU A 431 4917 5062 4598 -81 43 200 O ATOM 3093 OE2 GLU A 431 -41.900 12.275 49.468 1.00 30.90 O ANISOU 3093 OE2 GLU A 431 4007 4145 3587 -98 7 205 O ATOM 3094 N ALA A 432 -42.786 6.728 54.046 1.00 15.77 N ANISOU 3094 N ALA A 432 2002 2172 1820 -115 29 111 N ATOM 3095 CA ALA A 432 -42.297 5.562 54.785 1.00 15.18 C ANISOU 3095 CA ALA A 432 1922 2076 1771 -118 50 93 C ATOM 3096 C ALA A 432 -43.022 4.286 54.291 1.00 18.24 C ANISOU 3096 C ALA A 432 2320 2463 2147 -139 39 68 C ATOM 3097 O ALA A 432 -42.627 3.168 54.639 1.00 17.42 O ANISOU 3097 O ALA A 432 2220 2340 2059 -144 56 50 O ATOM 3098 CB ALA A 432 -42.532 5.753 56.278 1.00 15.73 C ANISOU 3098 CB ALA A 432 1961 2138 1878 -107 47 106 C ATOM 3099 N GLY A 433 -44.063 4.480 53.466 1.00 14.77 N ANISOU 3099 N GLY A 433 1886 2044 1681 -152 9 69 N ATOM 3100 CA GLY A 433 -44.860 3.385 52.917 1.00 14.26 C ANISOU 3100 CA GLY A 433 1833 1982 1603 -175 -7 46 C ATOM 3101 C GLY A 433 -46.106 3.086 53.732 1.00 16.25 C ANISOU 3101 C GLY A 433 2056 2239 1881 -183 -33 49 C ATOM 3102 O GLY A 433 -46.830 2.128 53.440 1.00 16.26 O ANISOU 3102 O GLY A 433 2061 2241 1877 -205 -47 31 O ATOM 3103 N THR A 434 -46.381 3.915 54.746 1.00 10.34 N ANISOU 3103 N THR A 434 1277 1494 1157 -167 -37 72 N ATOM 3104 CA THR A 434 -47.519 3.695 55.644 1.00 9.79 C ANISOU 3104 CA THR A 434 1176 1428 1114 -172 -56 77 C ATOM 3105 C THR A 434 -48.759 4.448 55.172 1.00 13.15 C ANISOU 3105 C THR A 434 1587 1881 1528 -176 -93 90 C ATOM 3106 O THR A 434 -48.694 5.656 54.934 1.00 11.37 O ANISOU 3106 O THR A 434 1360 1668 1294 -160 -100 111 O ATOM 3107 CB THR A 434 -47.146 4.096 57.082 1.00 13.76 C ANISOU 3107 CB THR A 434 1656 1920 1652 -153 -39 92 C ATOM 3108 OG1 THR A 434 -45.822 3.643 57.370 1.00 12.92 O ANISOU 3108 OG1 THR A 434 1564 1791 1553 -146 -7 85 O ATOM 3109 CG2 THR A 434 -48.129 3.552 58.114 1.00 9.39 C ANISOU 3109 CG2 THR A 434 1075 1366 1128 -161 -48 93 C ATOM 3110 N SER A 435 -49.911 3.753 55.119 1.00 11.27 N ANISOU 3110 N SER A 435 1335 1651 1294 -196 -116 81 N ATOM 3111 CA SER A 435 -51.196 4.382 54.808 1.00 11.46 C ANISOU 3111 CA SER A 435 1339 1702 1315 -199 -153 94 C ATOM 3112 C SER A 435 -52.035 4.539 56.090 1.00 14.94 C ANISOU 3112 C SER A 435 1737 2144 1795 -193 -157 106 C ATOM 3113 O SER A 435 -51.765 3.870 57.087 1.00 13.87 O ANISOU 3113 O SER A 435 1594 1991 1684 -194 -135 100 O ATOM 3114 CB SER A 435 -51.961 3.559 53.772 1.00 15.71 C ANISOU 3114 CB SER A 435 1888 2252 1830 -228 -180 75 C ATOM 3115 OG SER A 435 -52.234 2.252 54.247 1.00 23.99 O ANISOU 3115 OG SER A 435 2932 3286 2897 -249 -174 55 O ATOM 3116 N ALA A 436 -53.025 5.441 56.072 1.00 12.21 N ANISOU 3116 N ALA A 436 1366 1819 1454 -185 -183 125 N ATOM 3117 CA ALA A 436 -53.868 5.691 57.243 1.00 12.29 C ANISOU 3117 CA ALA A 436 1336 1834 1501 -177 -185 137 C ATOM 3118 C ALA A 436 -54.924 4.582 57.442 1.00 15.66 C ANISOU 3118 C ALA A 436 1743 2266 1944 -204 -199 123 C ATOM 3119 O ALA A 436 -55.298 4.289 58.580 1.00 14.43 O ANISOU 3119 O ALA A 436 1562 2104 1819 -204 -186 125 O ATOM 3120 CB ALA A 436 -54.544 7.038 57.120 1.00 13.18 C ANISOU 3120 CB ALA A 436 1426 1965 1615 -157 -206 161 C ATOM 3121 N ARG A 437 -55.429 3.991 56.327 1.00 12.57 N ANISOU 3121 N ARG A 437 1361 1885 1528 -228 -225 109 N ATOM 3122 CA ARG A 437 -56.442 2.924 56.388 1.00 12.61 C ANISOU 3122 CA ARG A 437 1349 1895 1548 -257 -241 95 C ATOM 3123 C ARG A 437 -55.892 1.699 57.141 1.00 17.75 C ANISOU 3123 C ARG A 437 2011 2519 2215 -271 -211 77 C ATOM 3124 O ARG A 437 -54.929 1.076 56.686 1.00 17.08 O ANISOU 3124 O ARG A 437 1962 2416 2111 -276 -194 60 O ATOM 3125 CB ARG A 437 -56.901 2.533 54.970 1.00 12.48 C ANISOU 3125 CB ARG A 437 1350 1894 1497 -282 -276 81 C ATOM 3126 CG ARG A 437 -58.136 1.648 54.949 1.00 20.29 C ANISOU 3126 CG ARG A 437 2315 2894 2502 -313 -301 69 C ATOM 3127 CD ARG A 437 -58.480 1.210 53.539 1.00 28.41 C ANISOU 3127 CD ARG A 437 3365 3935 3494 -339 -335 53 C ATOM 3128 NE ARG A 437 -59.694 0.393 53.503 1.00 35.63 N ANISOU 3128 NE ARG A 437 4254 4860 4424 -371 -362 42 N ATOM 3129 CZ ARG A 437 -60.906 0.882 53.261 1.00 47.23 C ANISOU 3129 CZ ARG A 437 5687 6359 5902 -375 -401 56 C ATOM 3130 NH1 ARG A 437 -61.069 2.175 53.008 1.00 35.82 N ANISOU 3130 NH1 ARG A 437 4229 4932 4449 -348 -417 81 N ATOM 3131 NH2 ARG A 437 -61.960 0.078 53.250 1.00 30.75 N ANISOU 3131 NH2 ARG A 437 3574 4279 3830 -407 -424 45 N ATOM 3132 N TYR A 438 -56.490 1.376 58.314 1.00 16.16 N ANISOU 3132 N TYR A 438 1778 2313 2049 -274 -201 81 N ATOM 3133 CA TYR A 438 -55.981 0.311 59.192 1.00 16.35 C ANISOU 3133 CA TYR A 438 1811 2310 2091 -283 -171 70 C ATOM 3134 C TYR A 438 -55.974 -1.072 58.530 1.00 21.47 C ANISOU 3134 C TYR A 438 2483 2945 2729 -315 -175 43 C ATOM 3135 O TYR A 438 -55.062 -1.858 58.780 1.00 21.07 O ANISOU 3135 O TYR A 438 2458 2867 2680 -318 -150 31 O ATOM 3136 CB TYR A 438 -56.759 0.269 60.520 1.00 17.06 C ANISOU 3136 CB TYR A 438 1863 2401 2218 -283 -162 82 C ATOM 3137 CG TYR A 438 -56.084 -0.583 61.577 1.00 17.32 C ANISOU 3137 CG TYR A 438 1906 2405 2268 -285 -129 77 C ATOM 3138 CD1 TYR A 438 -55.000 -0.097 62.305 1.00 18.76 C ANISOU 3138 CD1 TYR A 438 2100 2573 2453 -259 -101 87 C ATOM 3139 CD2 TYR A 438 -56.504 -1.885 61.824 1.00 17.81 C ANISOU 3139 CD2 TYR A 438 1968 2455 2346 -315 -126 63 C ATOM 3140 CE1 TYR A 438 -54.360 -0.881 63.260 1.00 18.29 C ANISOU 3140 CE1 TYR A 438 2052 2488 2410 -261 -74 84 C ATOM 3141 CE2 TYR A 438 -55.874 -2.679 62.781 1.00 18.47 C ANISOU 3141 CE2 TYR A 438 2063 2510 2444 -316 -96 61 C ATOM 3142 CZ TYR A 438 -54.797 -2.174 63.496 1.00 23.45 C ANISOU 3142 CZ TYR A 438 2706 3129 3077 -289 -72 72 C ATOM 3143 OH TYR A 438 -54.165 -2.950 64.436 1.00 20.81 O ANISOU 3143 OH TYR A 438 2383 2767 2758 -289 -46 72 O ATOM 3144 N ASP A 439 -57.012 -1.387 57.722 1.00 19.06 N ANISOU 3144 N ASP A 439 2169 2658 2416 -341 -209 34 N ATOM 3145 CA ASP A 439 -57.129 -2.707 57.075 1.00 19.56 C ANISOU 3145 CA ASP A 439 2254 2709 2469 -375 -216 6 C ATOM 3146 C ASP A 439 -56.129 -2.887 55.924 1.00 23.08 C ANISOU 3146 C ASP A 439 2748 3146 2877 -375 -213 -12 C ATOM 3147 O ASP A 439 -55.811 -4.021 55.559 1.00 23.28 O ANISOU 3147 O ASP A 439 2801 3150 2895 -396 -205 -37 O ATOM 3148 CB ASP A 439 -58.570 -2.954 56.590 1.00 22.26 C ANISOU 3148 CB ASP A 439 2570 3074 2815 -404 -255 2 C ATOM 3149 CG ASP A 439 -59.572 -3.128 57.721 1.00 36.75 C ANISOU 3149 CG ASP A 439 4358 4913 4691 -412 -253 14 C ATOM 3150 OD1 ASP A 439 -59.150 -3.520 58.839 1.00 37.17 O ANISOU 3150 OD1 ASP A 439 4410 4945 4768 -406 -220 17 O ATOM 3151 OD2 ASP A 439 -60.787 -2.958 57.469 1.00 44.62 O ANISOU 3151 OD2 ASP A 439 5322 5936 5697 -427 -285 18 O ATOM 3152 N ASP A 440 -55.628 -1.772 55.358 1.00 18.59 N ANISOU 3152 N ASP A 440 2190 2591 2283 -351 -217 1 N ATOM 3153 CA ASP A 440 -54.626 -1.825 54.289 1.00 18.01 C ANISOU 3153 CA ASP A 440 2162 2511 2172 -349 -209 -14 C ATOM 3154 C ASP A 440 -53.221 -2.041 54.887 1.00 21.81 C ANISOU 3154 C ASP A 440 2663 2961 2661 -329 -165 -16 C ATOM 3155 O ASP A 440 -52.472 -1.081 55.078 1.00 20.70 O ANISOU 3155 O ASP A 440 2525 2824 2518 -301 -150 1 O ATOM 3156 CB ASP A 440 -54.670 -0.532 53.439 1.00 19.41 C ANISOU 3156 CB ASP A 440 2341 2714 2319 -333 -230 4 C ATOM 3157 CG ASP A 440 -53.593 -0.461 52.365 1.00 24.82 C ANISOU 3157 CG ASP A 440 3073 3394 2963 -329 -219 -8 C ATOM 3158 OD1 ASP A 440 -53.298 -1.511 51.748 1.00 25.45 O ANISOU 3158 OD1 ASP A 440 3183 3459 3025 -350 -213 -37 O ATOM 3159 OD2 ASP A 440 -53.044 0.641 52.148 1.00 25.82 O ANISOU 3159 OD2 ASP A 440 3206 3529 3076 -305 -214 10 O ATOM 3160 N GLN A 441 -52.880 -3.298 55.204 1.00 18.70 N ANISOU 3160 N GLN A 441 2285 2540 2282 -344 -145 -37 N ATOM 3161 CA GLN A 441 -51.594 -3.621 55.837 1.00 17.84 C ANISOU 3161 CA GLN A 441 2191 2401 2185 -326 -106 -38 C ATOM 3162 C GLN A 441 -50.605 -4.271 54.846 1.00 22.78 C ANISOU 3162 C GLN A 441 2861 3009 2784 -331 -89 -64 C ATOM 3163 O GLN A 441 -49.688 -4.988 55.266 1.00 22.09 O ANISOU 3163 O GLN A 441 2789 2892 2711 -324 -59 -74 O ATOM 3164 CB GLN A 441 -51.807 -4.517 57.067 1.00 18.64 C ANISOU 3164 CB GLN A 441 2277 2481 2326 -334 -91 -38 C ATOM 3165 CG GLN A 441 -52.542 -3.811 58.206 1.00 24.35 C ANISOU 3165 CG GLN A 441 2958 3218 3075 -324 -97 -12 C ATOM 3166 CD GLN A 441 -53.007 -4.770 59.275 1.00 34.19 C ANISOU 3166 CD GLN A 441 4188 4447 4355 -339 -88 -13 C ATOM 3167 OE1 GLN A 441 -52.515 -5.896 59.397 1.00 31.51 O ANISOU 3167 OE1 GLN A 441 3870 4078 4024 -350 -71 -29 O ATOM 3168 NE2 GLN A 441 -53.952 -4.327 60.094 1.00 20.12 N ANISOU 3168 NE2 GLN A 441 2369 2681 2594 -339 -97 5 N ATOM 3169 N GLN A 442 -50.747 -3.958 53.542 1.00 20.00 N ANISOU 3169 N GLN A 442 2531 2675 2393 -340 -108 -74 N ATOM 3170 CA GLN A 442 -49.865 -4.511 52.511 1.00 19.96 C ANISOU 3170 CA GLN A 442 2570 2657 2358 -345 -91 -100 C ATOM 3171 C GLN A 442 -48.793 -3.504 52.098 1.00 23.38 C ANISOU 3171 C GLN A 442 3018 3097 2770 -318 -72 -88 C ATOM 3172 O GLN A 442 -49.079 -2.314 51.959 1.00 22.69 O ANISOU 3172 O GLN A 442 2916 3034 2671 -306 -89 -65 O ATOM 3173 CB GLN A 442 -50.677 -4.962 51.290 1.00 21.72 C ANISOU 3173 CB GLN A 442 2813 2894 2547 -376 -122 -122 C ATOM 3174 N GLY A 443 -47.568 -3.992 51.906 1.00 20.02 N ANISOU 3174 N GLY A 443 2619 2647 2340 -309 -37 -103 N ATOM 3175 CA GLY A 443 -46.446 -3.161 51.481 1.00 19.67 C ANISOU 3175 CA GLY A 443 2590 2606 2278 -285 -14 -94 C ATOM 3176 C GLY A 443 -45.424 -2.920 52.572 1.00 23.45 C ANISOU 3176 C GLY A 443 3053 3067 2791 -258 17 -79 C ATOM 3177 O GLY A 443 -45.737 -3.045 53.764 1.00 22.67 O ANISOU 3177 O GLY A 443 2926 2960 2728 -253 16 -66 O ATOM 3178 N ALA A 444 -44.188 -2.541 52.174 1.00 19.72 N ANISOU 3178 N ALA A 444 2598 2588 2306 -240 46 -79 N ATOM 3179 CA ALA A 444 -43.105 -2.262 53.121 1.00 18.96 C ANISOU 3179 CA ALA A 444 2487 2476 2241 -214 76 -64 C ATOM 3180 C ALA A 444 -43.398 -1.002 53.949 1.00 22.77 C ANISOU 3180 C ALA A 444 2937 2975 2738 -198 61 -30 C ATOM 3181 O ALA A 444 -43.695 0.061 53.389 1.00 22.58 O ANISOU 3181 O ALA A 444 2913 2975 2690 -196 45 -16 O ATOM 3182 CB ALA A 444 -41.788 -2.104 52.376 1.00 19.68 C ANISOU 3182 CB ALA A 444 2603 2560 2314 -202 108 -72 C ATOM 3183 N GLY A 445 -43.337 -1.144 55.271 1.00 18.63 N ANISOU 3183 N GLY A 445 2389 2439 2252 -188 67 -18 N ATOM 3184 CA GLY A 445 -43.592 -0.045 56.195 1.00 18.01 C ANISOU 3184 CA GLY A 445 2280 2373 2190 -173 57 11 C ATOM 3185 C GLY A 445 -45.065 0.154 56.507 1.00 21.46 C ANISOU 3185 C GLY A 445 2696 2828 2631 -185 24 19 C ATOM 3186 O GLY A 445 -45.434 1.132 57.165 1.00 20.88 O ANISOU 3186 O GLY A 445 2599 2767 2568 -173 14 42 O ATOM 3187 N ASN A 446 -45.918 -0.808 56.089 1.00 17.60 N ANISOU 3187 N ASN A 446 2214 2339 2136 -210 9 1 N ATOM 3188 CA ASN A 446 -47.372 -0.663 56.208 1.00 17.10 C ANISOU 3188 CA ASN A 446 2128 2294 2074 -224 -24 7 C ATOM 3189 C ASN A 446 -48.009 -1.692 57.200 1.00 20.37 C ANISOU 3189 C ASN A 446 2526 2694 2521 -238 -25 2 C ATOM 3190 O ASN A 446 -49.207 -1.955 57.117 1.00 20.69 O ANISOU 3190 O ASN A 446 2551 2746 2562 -258 -50 -1 O ATOM 3191 CB ASN A 446 -48.035 -0.765 54.815 1.00 16.53 C ANISOU 3191 CB ASN A 446 2074 2240 1965 -245 -49 -7 C ATOM 3192 CG ASN A 446 -49.349 -0.022 54.700 1.00 35.10 C ANISOU 3192 CG ASN A 446 4403 4622 4314 -250 -86 8 C ATOM 3193 OD1 ASN A 446 -49.690 0.827 55.531 1.00 26.43 O ANISOU 3193 OD1 ASN A 446 3274 3532 3235 -235 -91 32 O ATOM 3194 ND2 ASN A 446 -50.073 -0.268 53.618 1.00 27.30 N ANISOU 3194 ND2 ASN A 446 3427 3649 3298 -272 -113 -4 N ATOM 3195 N THR A 447 -47.220 -2.205 58.169 1.00 15.89 N ANISOU 3195 N THR A 447 1957 2102 1980 -228 1 3 N ATOM 3196 CA THR A 447 -47.752 -3.141 59.180 1.00 15.39 C ANISOU 3196 CA THR A 447 1879 2022 1946 -240 3 1 C ATOM 3197 C THR A 447 -48.679 -2.410 60.176 1.00 19.03 C ANISOU 3197 C THR A 447 2304 2500 2424 -235 -11 25 C ATOM 3198 O THR A 447 -48.597 -1.179 60.310 1.00 18.16 O ANISOU 3198 O THR A 447 2182 2408 2310 -216 -14 43 O ATOM 3199 CB THR A 447 -46.608 -3.877 59.904 1.00 19.02 C ANISOU 3199 CB THR A 447 2350 2450 2427 -228 33 -1 C ATOM 3200 OG1 THR A 447 -45.869 -2.943 60.679 1.00 17.72 O ANISOU 3200 OG1 THR A 447 2173 2288 2273 -202 46 20 O ATOM 3201 CG2 THR A 447 -45.683 -4.617 58.941 1.00 15.33 C ANISOU 3201 CG2 THR A 447 1916 1964 1946 -230 50 -26 C ATOM 3202 N ALA A 448 -49.566 -3.175 60.876 1.00 15.60 N ANISOU 3202 N ALA A 448 1854 2061 2012 -253 -16 23 N ATOM 3203 CA ALA A 448 -50.535 -2.611 61.833 1.00 15.48 C ANISOU 3203 CA ALA A 448 1804 2062 2014 -252 -26 43 C ATOM 3204 C ALA A 448 -49.851 -1.808 62.939 1.00 19.57 C ANISOU 3204 C ALA A 448 2313 2577 2547 -225 -8 64 C ATOM 3205 O ALA A 448 -50.329 -0.726 63.299 1.00 19.36 O ANISOU 3205 O ALA A 448 2264 2571 2522 -212 -16 81 O ATOM 3206 CB ALA A 448 -51.376 -3.722 62.438 1.00 16.54 C ANISOU 3206 CB ALA A 448 1928 2186 2171 -277 -27 37 C ATOM 3207 N LEU A 449 -48.717 -2.330 63.479 1.00 15.55 N ANISOU 3207 N LEU A 449 1820 2042 2048 -215 16 63 N ATOM 3208 CA LEU A 449 -47.963 -1.643 64.538 1.00 14.27 C ANISOU 3208 CA LEU A 449 1650 1875 1896 -191 31 81 C ATOM 3209 C LEU A 449 -47.344 -0.333 64.021 1.00 16.52 C ANISOU 3209 C LEU A 449 1937 2174 2164 -169 30 90 C ATOM 3210 O LEU A 449 -47.338 0.671 64.738 1.00 15.62 O ANISOU 3210 O LEU A 449 1808 2069 2056 -153 31 107 O ATOM 3211 CB LEU A 449 -46.867 -2.569 65.116 1.00 14.06 C ANISOU 3211 CB LEU A 449 1640 1817 1884 -186 53 78 C ATOM 3212 CG LEU A 449 -46.037 -1.984 66.279 1.00 18.24 C ANISOU 3212 CG LEU A 449 2163 2341 2426 -164 67 97 C ATOM 3213 CD1 LEU A 449 -46.928 -1.577 67.434 1.00 17.87 C ANISOU 3213 CD1 LEU A 449 2093 2305 2391 -165 63 113 C ATOM 3214 CD2 LEU A 449 -44.984 -2.970 66.745 1.00 21.27 C ANISOU 3214 CD2 LEU A 449 2563 2694 2825 -160 85 94 C ATOM 3215 N GLU A 450 -46.855 -0.337 62.764 1.00 12.83 N ANISOU 3215 N GLU A 450 1491 1708 1676 -171 28 77 N ATOM 3216 CA GLU A 450 -46.272 0.858 62.153 1.00 11.79 C ANISOU 3216 CA GLU A 450 1364 1589 1525 -153 28 85 C ATOM 3217 C GLU A 450 -47.309 1.970 61.988 1.00 14.53 C ANISOU 3217 C GLU A 450 1693 1963 1865 -151 5 98 C ATOM 3218 O GLU A 450 -46.997 3.132 62.232 1.00 13.81 O ANISOU 3218 O GLU A 450 1594 1879 1773 -132 7 114 O ATOM 3219 CB GLU A 450 -45.614 0.521 60.816 1.00 13.05 C ANISOU 3219 CB GLU A 450 1552 1745 1662 -158 33 68 C ATOM 3220 CG GLU A 450 -44.268 -0.164 60.972 1.00 19.65 C ANISOU 3220 CG GLU A 450 2405 2554 2506 -150 60 59 C ATOM 3221 CD GLU A 450 -43.665 -0.661 59.677 1.00 24.24 C ANISOU 3221 CD GLU A 450 3014 3129 3065 -156 69 38 C ATOM 3222 OE1 GLU A 450 -44.250 -1.580 59.067 1.00 15.22 O ANISOU 3222 OE1 GLU A 450 1885 1985 1915 -177 61 19 O ATOM 3223 OE2 GLU A 450 -42.568 -0.186 59.312 1.00 11.72 O ANISOU 3223 OE2 GLU A 450 1439 1541 1473 -141 86 40 O ATOM 3224 N LYS A 451 -48.576 1.600 61.643 1.00 10.66 N ANISOU 3224 N LYS A 451 1191 1486 1372 -170 -16 92 N ATOM 3225 CA LYS A 451 -49.684 2.568 61.542 1.00 10.35 C ANISOU 3225 CA LYS A 451 1129 1472 1331 -167 -39 105 C ATOM 3226 C LYS A 451 -49.961 3.206 62.897 1.00 13.89 C ANISOU 3226 C LYS A 451 1552 1922 1803 -152 -32 123 C ATOM 3227 O LYS A 451 -50.133 4.426 62.983 1.00 13.76 O ANISOU 3227 O LYS A 451 1524 1919 1786 -135 -38 138 O ATOM 3228 CB LYS A 451 -50.960 1.884 61.033 1.00 12.74 C ANISOU 3228 CB LYS A 451 1421 1788 1632 -192 -62 95 C ATOM 3229 CG LYS A 451 -50.857 1.339 59.636 1.00 18.69 C ANISOU 3229 CG LYS A 451 2200 2543 2358 -209 -74 76 C ATOM 3230 CD LYS A 451 -52.102 0.528 59.285 1.00 26.79 C ANISOU 3230 CD LYS A 451 3215 3578 3386 -237 -98 64 C ATOM 3231 CE LYS A 451 -52.027 -0.065 57.910 1.00 28.88 C ANISOU 3231 CE LYS A 451 3508 3844 3620 -256 -110 43 C ATOM 3232 NZ LYS A 451 -52.127 0.976 56.856 1.00 33.20 N ANISOU 3232 NZ LYS A 451 4063 4415 4138 -248 -131 51 N ATOM 3233 N ILE A 452 -50.075 2.368 63.957 1.00 9.84 N ANISOU 3233 N ILE A 452 1031 1396 1312 -160 -19 121 N ATOM 3234 CA ILE A 452 -50.372 2.839 65.312 1.00 9.97 C ANISOU 3234 CA ILE A 452 1026 1414 1349 -149 -9 136 C ATOM 3235 C ILE A 452 -49.314 3.832 65.798 1.00 15.31 C ANISOU 3235 C ILE A 452 1710 2084 2024 -124 4 148 C ATOM 3236 O ILE A 452 -49.661 4.912 66.278 1.00 14.90 O ANISOU 3236 O ILE A 452 1643 2043 1977 -109 2 161 O ATOM 3237 CB ILE A 452 -50.533 1.637 66.297 1.00 12.87 C ANISOU 3237 CB ILE A 452 1390 1764 1735 -164 4 132 C ATOM 3238 CG1 ILE A 452 -51.709 0.724 65.869 1.00 13.29 C ANISOU 3238 CG1 ILE A 452 1433 1824 1793 -191 -11 121 C ATOM 3239 CG2 ILE A 452 -50.704 2.131 67.757 1.00 12.93 C ANISOU 3239 CG2 ILE A 452 1381 1773 1761 -152 17 147 C ATOM 3240 CD1 ILE A 452 -51.712 -0.620 66.528 1.00 14.11 C ANISOU 3240 CD1 ILE A 452 1542 1908 1912 -210 2 114 C ATOM 3241 N ILE A 453 -48.020 3.472 65.666 1.00 12.18 N ANISOU 3241 N ILE A 453 1336 1669 1623 -120 19 143 N ATOM 3242 CA ILE A 453 -46.931 4.329 66.138 1.00 12.34 C ANISOU 3242 CA ILE A 453 1362 1682 1644 -99 32 153 C ATOM 3243 C ILE A 453 -46.798 5.608 65.290 1.00 17.07 C ANISOU 3243 C ILE A 453 1964 2295 2227 -86 22 160 C ATOM 3244 O ILE A 453 -46.560 6.680 65.843 1.00 16.59 O ANISOU 3244 O ILE A 453 1897 2236 2170 -69 26 173 O ATOM 3245 CB ILE A 453 -45.583 3.543 66.260 1.00 14.97 C ANISOU 3245 CB ILE A 453 1715 1993 1980 -97 50 147 C ATOM 3246 CG1 ILE A 453 -45.739 2.297 67.177 1.00 14.62 C ANISOU 3246 CG1 ILE A 453 1670 1933 1954 -109 58 143 C ATOM 3247 CG2 ILE A 453 -44.458 4.451 66.754 1.00 15.77 C ANISOU 3247 CG2 ILE A 453 1820 2088 2084 -78 61 158 C ATOM 3248 CD1 ILE A 453 -46.206 2.622 68.676 1.00 17.28 C ANISOU 3248 CD1 ILE A 453 1989 2271 2305 -104 62 157 C ATOM 3249 N THR A 454 -47.031 5.507 63.961 1.00 13.57 N ANISOU 3249 N THR A 454 1531 1861 1764 -94 10 152 N ATOM 3250 CA THR A 454 -47.023 6.694 63.086 1.00 13.22 C ANISOU 3250 CA THR A 454 1491 1831 1702 -84 -1 161 C ATOM 3251 C THR A 454 -48.100 7.689 63.540 1.00 16.88 C ANISOU 3251 C THR A 454 1930 2310 2174 -74 -16 176 C ATOM 3252 O THR A 454 -47.817 8.881 63.688 1.00 17.03 O ANISOU 3252 O THR A 454 1948 2331 2194 -57 -15 189 O ATOM 3253 CB THR A 454 -47.219 6.285 61.610 1.00 19.66 C ANISOU 3253 CB THR A 454 2323 2655 2493 -97 -14 150 C ATOM 3254 OG1 THR A 454 -46.173 5.398 61.230 1.00 19.79 O ANISOU 3254 OG1 THR A 454 2362 2655 2502 -104 3 135 O ATOM 3255 CG2 THR A 454 -47.242 7.489 60.668 1.00 19.36 C ANISOU 3255 CG2 THR A 454 2292 2632 2434 -88 -27 161 C ATOM 3256 N GLN A 455 -49.317 7.184 63.824 1.00 11.91 N ANISOU 3256 N GLN A 455 1281 1690 1556 -86 -27 173 N ATOM 3257 CA GLN A 455 -50.424 8.026 64.257 1.00 11.16 C ANISOU 3257 CA GLN A 455 1158 1609 1472 -77 -39 185 C ATOM 3258 C GLN A 455 -50.253 8.498 65.699 1.00 15.91 C ANISOU 3258 C GLN A 455 1749 2203 2093 -63 -22 194 C ATOM 3259 O GLN A 455 -50.648 9.618 66.029 1.00 15.73 O ANISOU 3259 O GLN A 455 1712 2187 2077 -46 -25 206 O ATOM 3260 CB GLN A 455 -51.763 7.304 64.069 1.00 12.12 C ANISOU 3260 CB GLN A 455 1260 1745 1600 -95 -57 179 C ATOM 3261 CG GLN A 455 -52.144 7.097 62.595 1.00 12.46 C ANISOU 3261 CG GLN A 455 1312 1801 1621 -108 -81 172 C ATOM 3262 CD GLN A 455 -52.280 8.407 61.850 1.00 19.65 C ANISOU 3262 CD GLN A 455 2223 2726 2519 -91 -98 187 C ATOM 3263 OE1 GLN A 455 -52.794 9.402 62.375 1.00 14.67 O ANISOU 3263 OE1 GLN A 455 1570 2101 1901 -73 -101 202 O ATOM 3264 NE2 GLN A 455 -51.851 8.423 60.600 1.00 5.08 N ANISOU 3264 NE2 GLN A 455 425 870 636 -94 -96 184 N ATOM 3265 N LYS A 456 -49.619 7.665 66.551 1.00 11.53 N ANISOU 3265 N LYS A 456 1201 1632 1547 -69 -3 188 N ATOM 3266 CA LYS A 456 -49.331 8.034 67.938 1.00 10.65 C ANISOU 3266 CA LYS A 456 1085 1512 1451 -57 14 195 C ATOM 3267 C LYS A 456 -48.273 9.146 67.981 1.00 12.40 C ANISOU 3267 C LYS A 456 1319 1726 1666 -38 21 203 C ATOM 3268 O LYS A 456 -48.383 10.072 68.782 1.00 11.29 O ANISOU 3268 O LYS A 456 1171 1586 1534 -24 26 212 O ATOM 3269 CB LYS A 456 -48.846 6.808 68.726 1.00 13.10 C ANISOU 3269 CB LYS A 456 1403 1806 1769 -69 29 188 C ATOM 3270 CG LYS A 456 -48.676 7.060 70.207 1.00 18.39 C ANISOU 3270 CG LYS A 456 2067 2469 2450 -61 44 196 C ATOM 3271 CD LYS A 456 -48.052 5.869 70.889 1.00 22.58 C ANISOU 3271 CD LYS A 456 2610 2983 2988 -72 57 192 C ATOM 3272 CE LYS A 456 -47.910 6.079 72.369 1.00 24.20 C ANISOU 3272 CE LYS A 456 2812 3182 3201 -66 70 200 C ATOM 3273 NZ LYS A 456 -47.105 5.003 72.996 1.00 24.71 N ANISOU 3273 NZ LYS A 456 2891 3228 3270 -73 81 199 N ATOM 3274 N TYR A 457 -47.260 9.056 67.095 1.00 8.14 N ANISOU 3274 N TYR A 457 800 1180 1113 -39 22 200 N ATOM 3275 CA TYR A 457 -46.185 10.039 66.998 1.00 7.51 C ANISOU 3275 CA TYR A 457 733 1093 1027 -25 28 207 C ATOM 3276 C TYR A 457 -46.740 11.411 66.576 1.00 12.35 C ANISOU 3276 C TYR A 457 1339 1716 1636 -11 16 219 C ATOM 3277 O TYR A 457 -46.529 12.400 67.281 1.00 11.15 O ANISOU 3277 O TYR A 457 1184 1560 1491 3 22 227 O ATOM 3278 CB TYR A 457 -45.106 9.549 65.988 1.00 8.34 C ANISOU 3278 CB TYR A 457 860 1190 1119 -30 33 200 C ATOM 3279 CG TYR A 457 -43.932 10.487 65.829 1.00 8.19 C ANISOU 3279 CG TYR A 457 852 1164 1095 -18 42 207 C ATOM 3280 CD1 TYR A 457 -43.970 11.536 64.910 1.00 10.07 C ANISOU 3280 CD1 TYR A 457 1097 1410 1320 -11 34 216 C ATOM 3281 CD2 TYR A 457 -42.732 10.252 66.496 1.00 8.66 C ANISOU 3281 CD2 TYR A 457 919 1209 1165 -15 58 207 C ATOM 3282 CE1 TYR A 457 -42.875 12.377 64.725 1.00 10.02 C ANISOU 3282 CE1 TYR A 457 1102 1396 1310 -3 43 223 C ATOM 3283 CE2 TYR A 457 -41.616 11.064 66.289 1.00 9.21 C ANISOU 3283 CE2 TYR A 457 997 1271 1232 -7 66 213 C ATOM 3284 CZ TYR A 457 -41.692 12.126 65.403 1.00 15.64 C ANISOU 3284 CZ TYR A 457 1817 2092 2033 -1 60 221 C ATOM 3285 OH TYR A 457 -40.600 12.934 65.205 1.00 16.52 O ANISOU 3285 OH TYR A 457 1937 2197 2143 5 69 228 O ATOM 3286 N ILE A 458 -47.488 11.461 65.431 1.00 10.10 N ANISOU 3286 N ILE A 458 1052 1446 1338 -15 -2 219 N ATOM 3287 CA ILE A 458 -48.083 12.718 64.920 1.00 10.46 C ANISOU 3287 CA ILE A 458 1092 1502 1380 -2 -17 232 C ATOM 3288 C ILE A 458 -49.020 13.357 65.969 1.00 16.06 C ANISOU 3288 C ILE A 458 1777 2215 2110 10 -17 239 C ATOM 3289 O ILE A 458 -48.988 14.580 66.164 1.00 15.78 O ANISOU 3289 O ILE A 458 1741 2177 2079 28 -17 250 O ATOM 3290 CB ILE A 458 -48.814 12.482 63.553 1.00 13.86 C ANISOU 3290 CB ILE A 458 1523 1949 1793 -11 -40 231 C ATOM 3291 CG1 ILE A 458 -47.850 11.859 62.505 1.00 13.95 C ANISOU 3291 CG1 ILE A 458 1563 1957 1783 -23 -36 222 C ATOM 3292 CG2 ILE A 458 -49.441 13.797 63.024 1.00 14.89 C ANISOU 3292 CG2 ILE A 458 1647 2089 1921 5 -58 248 C ATOM 3293 CD1 ILE A 458 -48.568 11.295 61.221 1.00 18.34 C ANISOU 3293 CD1 ILE A 458 2123 2528 2317 -39 -58 216 C ATOM 3294 N ALA A 459 -49.800 12.519 66.692 1.00 13.12 N ANISOU 3294 N ALA A 459 1387 1848 1751 1 -15 232 N ATOM 3295 CA ALA A 459 -50.718 13.000 67.733 1.00 13.11 C ANISOU 3295 CA ALA A 459 1362 1851 1769 11 -11 237 C ATOM 3296 C ALA A 459 -49.963 13.571 68.953 1.00 15.16 C ANISOU 3296 C ALA A 459 1629 2095 2036 23 10 239 C ATOM 3297 O ALA A 459 -50.562 14.260 69.779 1.00 14.39 O ANISOU 3297 O ALA A 459 1517 1999 1951 35 16 243 O ATOM 3298 CB ALA A 459 -51.649 11.875 68.173 1.00 14.12 C ANISOU 3298 CB ALA A 459 1471 1987 1907 -5 -10 228 C ATOM 3299 N GLY A 460 -48.656 13.293 69.036 1.00 11.29 N ANISOU 3299 N GLY A 460 1161 1591 1538 19 20 235 N ATOM 3300 CA GLY A 460 -47.827 13.740 70.157 1.00 11.06 C ANISOU 3300 CA GLY A 460 1141 1547 1514 27 36 237 C ATOM 3301 C GLY A 460 -46.924 14.924 69.845 1.00 14.22 C ANISOU 3301 C GLY A 460 1556 1938 1909 40 37 244 C ATOM 3302 O GLY A 460 -46.213 15.405 70.724 1.00 13.99 O ANISOU 3302 O GLY A 460 1534 1897 1884 45 48 245 O ATOM 3303 N ILE A 461 -46.939 15.403 68.585 1.00 10.38 N ANISOU 3303 N ILE A 461 1075 1457 1412 43 24 250 N ATOM 3304 CA ILE A 461 -46.084 16.525 68.174 1.00 10.00 C ANISOU 3304 CA ILE A 461 1042 1399 1358 53 25 259 C ATOM 3305 C ILE A 461 -46.607 17.868 68.726 1.00 13.25 C ANISOU 3305 C ILE A 461 1446 1807 1781 71 24 267 C ATOM 3306 O ILE A 461 -47.736 18.257 68.426 1.00 12.71 O ANISOU 3306 O ILE A 461 1363 1748 1717 80 13 272 O ATOM 3307 CB ILE A 461 -45.927 16.575 66.610 1.00 12.78 C ANISOU 3307 CB ILE A 461 1405 1758 1693 49 13 263 C ATOM 3308 CG1 ILE A 461 -45.341 15.254 66.061 1.00 13.42 C ANISOU 3308 CG1 ILE A 461 1496 1840 1763 31 17 252 C ATOM 3309 CG2 ILE A 461 -45.075 17.791 66.178 1.00 11.29 C ANISOU 3309 CG2 ILE A 461 1232 1558 1499 58 15 275 C ATOM 3310 CD1 ILE A 461 -45.267 15.187 64.511 1.00 18.90 C ANISOU 3310 CD1 ILE A 461 2203 2542 2435 25 6 254 C ATOM 3311 N PRO A 462 -45.764 18.646 69.470 1.00 10.66 N ANISOU 3311 N PRO A 462 1129 1463 1458 78 35 269 N ATOM 3312 CA PRO A 462 -44.369 18.377 69.830 1.00 10.22 C ANISOU 3312 CA PRO A 462 1088 1395 1399 70 46 265 C ATOM 3313 C PRO A 462 -44.177 18.066 71.337 1.00 14.75 C ANISOU 3313 C PRO A 462 1660 1963 1983 68 58 257 C ATOM 3314 O PRO A 462 -43.087 17.651 71.739 1.00 14.04 O ANISOU 3314 O PRO A 462 1578 1864 1892 60 65 254 O ATOM 3315 CB PRO A 462 -43.685 19.692 69.465 1.00 11.86 C ANISOU 3315 CB PRO A 462 1309 1591 1607 78 46 274 C ATOM 3316 CG PRO A 462 -44.794 20.791 69.752 1.00 16.33 C ANISOU 3316 CG PRO A 462 1867 2157 2182 96 41 280 C ATOM 3317 CD PRO A 462 -46.134 20.031 69.816 1.00 12.50 C ANISOU 3317 CD PRO A 462 1360 1688 1700 96 35 276 C ATOM 3318 N ASP A 463 -45.224 18.346 72.180 1.00 10.79 N ANISOU 3318 N ASP A 463 1145 1464 1489 76 60 255 N ATOM 3319 CA ASP A 463 -45.116 18.278 73.657 1.00 10.12 C ANISOU 3319 CA ASP A 463 1062 1374 1410 75 72 249 C ATOM 3320 C ASP A 463 -44.862 16.872 74.194 1.00 14.71 C ANISOU 3320 C ASP A 463 1642 1958 1989 60 77 243 C ATOM 3321 O ASP A 463 -44.412 16.727 75.334 1.00 13.96 O ANISOU 3321 O ASP A 463 1554 1857 1895 57 85 239 O ATOM 3322 CB ASP A 463 -46.359 18.896 74.330 1.00 11.82 C ANISOU 3322 CB ASP A 463 1264 1594 1634 88 77 248 C ATOM 3323 CG ASP A 463 -46.515 20.392 74.085 1.00 16.47 C ANISOU 3323 CG ASP A 463 1856 2173 2228 106 74 253 C ATOM 3324 OD1 ASP A 463 -45.512 21.040 73.703 1.00 15.44 O ANISOU 3324 OD1 ASP A 463 1742 2031 2094 106 71 258 O ATOM 3325 OD2 ASP A 463 -47.613 20.925 74.352 1.00 20.05 O ANISOU 3325 OD2 ASP A 463 2297 2631 2692 119 77 253 O ATOM 3326 N LEU A 464 -45.170 15.832 73.395 1.00 11.72 N ANISOU 3326 N LEU A 464 1257 1588 1607 50 72 241 N ATOM 3327 CA LEU A 464 -44.953 14.448 73.820 1.00 10.86 C ANISOU 3327 CA LEU A 464 1148 1479 1497 36 76 236 C ATOM 3328 C LEU A 464 -43.630 13.881 73.237 1.00 13.74 C ANISOU 3328 C LEU A 464 1527 1836 1859 29 76 235 C ATOM 3329 O LEU A 464 -43.499 12.663 73.065 1.00 13.25 O ANISOU 3329 O LEU A 464 1465 1773 1796 18 77 231 O ATOM 3330 CB LEU A 464 -46.162 13.551 73.418 1.00 10.89 C ANISOU 3330 CB LEU A 464 1137 1497 1504 28 72 233 C ATOM 3331 CG LEU A 464 -47.466 13.684 74.293 1.00 15.66 C ANISOU 3331 CG LEU A 464 1724 2111 2117 31 78 232 C ATOM 3332 CD1 LEU A 464 -47.192 13.339 75.766 1.00 15.42 C ANISOU 3332 CD1 LEU A 464 1700 2073 2087 27 93 230 C ATOM 3333 CD2 LEU A 464 -48.095 15.074 74.161 1.00 18.23 C ANISOU 3333 CD2 LEU A 464 2042 2440 2447 49 76 237 C ATOM 3334 N ALA A 465 -42.622 14.769 73.016 1.00 9.91 N ANISOU 3334 N ALA A 465 1052 1341 1371 35 76 240 N ATOM 3335 CA ALA A 465 -41.309 14.376 72.460 1.00 9.48 C ANISOU 3335 CA ALA A 465 1007 1279 1315 30 77 239 C ATOM 3336 C ALA A 465 -40.654 13.238 73.263 1.00 13.33 C ANISOU 3336 C ALA A 465 1497 1760 1808 21 83 236 C ATOM 3337 O ALA A 465 -40.030 12.353 72.675 1.00 13.13 O ANISOU 3337 O ALA A 465 1475 1731 1783 15 85 233 O ATOM 3338 CB ALA A 465 -40.381 15.579 72.409 1.00 10.25 C ANISOU 3338 CB ALA A 465 1112 1367 1413 36 78 245 C ATOM 3339 N GLN A 466 -40.807 13.255 74.605 1.00 9.74 N ANISOU 3339 N GLN A 466 1042 1302 1357 22 85 237 N ATOM 3340 CA GLN A 466 -40.234 12.214 75.459 1.00 9.65 C ANISOU 3340 CA GLN A 466 1034 1284 1349 15 88 236 C ATOM 3341 C GLN A 466 -40.844 10.856 75.137 1.00 14.56 C ANISOU 3341 C GLN A 466 1651 1909 1972 6 89 232 C ATOM 3342 O GLN A 466 -40.123 9.868 75.049 1.00 15.05 O ANISOU 3342 O GLN A 466 1717 1963 2039 0 91 232 O ATOM 3343 CB GLN A 466 -40.425 12.560 76.953 1.00 10.84 C ANISOU 3343 CB GLN A 466 1188 1434 1499 16 90 238 C ATOM 3344 CG GLN A 466 -39.693 11.593 77.914 1.00 13.60 C ANISOU 3344 CG GLN A 466 1542 1774 1850 9 90 241 C ATOM 3345 CD GLN A 466 -38.196 11.566 77.667 1.00 20.61 C ANISOU 3345 CD GLN A 466 2434 2652 2744 10 85 244 C ATOM 3346 OE1 GLN A 466 -37.506 12.595 77.734 1.00 10.18 O ANISOU 3346 OE1 GLN A 466 1116 1328 1424 14 82 246 O ATOM 3347 NE2 GLN A 466 -37.664 10.385 77.394 1.00 9.19 N ANISOU 3347 NE2 GLN A 466 987 1200 1305 6 86 245 N ATOM 3348 N GLU A 467 -42.166 10.818 74.891 1.00 11.75 N ANISOU 3348 N GLU A 467 1286 1564 1613 4 89 230 N ATOM 3349 CA GLU A 467 -42.849 9.588 74.492 1.00 11.62 C ANISOU 3349 CA GLU A 467 1266 1551 1599 -8 89 225 C ATOM 3350 C GLU A 467 -42.506 9.203 73.061 1.00 16.32 C ANISOU 3350 C GLU A 467 1864 2146 2191 -11 85 220 C ATOM 3351 O GLU A 467 -42.453 8.015 72.736 1.00 15.34 O ANISOU 3351 O GLU A 467 1743 2017 2069 -21 86 214 O ATOM 3352 CB GLU A 467 -44.365 9.716 74.677 1.00 12.88 C ANISOU 3352 CB GLU A 467 1411 1723 1758 -10 88 224 C ATOM 3353 CG GLU A 467 -44.790 9.690 76.135 1.00 21.62 C ANISOU 3353 CG GLU A 467 2516 2831 2868 -11 96 227 C ATOM 3354 CD GLU A 467 -44.272 8.488 76.908 1.00 38.37 C ANISOU 3354 CD GLU A 467 4646 4941 4991 -21 102 229 C ATOM 3355 OE1 GLU A 467 -44.517 7.343 76.462 1.00 40.18 O ANISOU 3355 OE1 GLU A 467 4874 5168 5225 -33 101 226 O ATOM 3356 OE2 GLU A 467 -43.602 8.693 77.944 1.00 23.52 O ANISOU 3356 OE2 GLU A 467 2775 3054 3109 -18 105 234 O ATOM 3357 N GLY A 468 -42.219 10.207 72.229 1.00 13.68 N ANISOU 3357 N GLY A 468 1532 1815 1850 -3 81 221 N ATOM 3358 CA GLY A 468 -41.733 9.985 70.874 1.00 13.51 C ANISOU 3358 CA GLY A 468 1518 1794 1823 -5 80 217 C ATOM 3359 C GLY A 468 -40.353 9.355 70.865 1.00 16.20 C ANISOU 3359 C GLY A 468 1867 2120 2168 -6 88 215 C ATOM 3360 O GLY A 468 -40.104 8.405 70.115 1.00 15.71 O ANISOU 3360 O GLY A 468 1811 2054 2105 -13 92 207 O ATOM 3361 N TRP A 469 -39.461 9.832 71.769 1.00 11.02 N ANISOU 3361 N TRP A 469 1211 1455 1519 0 91 221 N ATOM 3362 CA TRP A 469 -38.113 9.265 71.918 1.00 10.60 C ANISOU 3362 CA TRP A 469 1162 1389 1475 1 98 222 C ATOM 3363 C TRP A 469 -38.175 7.888 72.589 1.00 13.64 C ANISOU 3363 C TRP A 469 1548 1766 1869 -5 100 219 C ATOM 3364 O TRP A 469 -37.422 6.988 72.215 1.00 12.80 O ANISOU 3364 O TRP A 469 1446 1649 1770 -7 106 215 O ATOM 3365 CB TRP A 469 -37.202 10.230 72.722 1.00 8.96 C ANISOU 3365 CB TRP A 469 955 1177 1274 8 97 230 C ATOM 3366 CG TRP A 469 -35.773 9.768 72.859 1.00 9.53 C ANISOU 3366 CG TRP A 469 1027 1238 1358 9 101 232 C ATOM 3367 CD1 TRP A 469 -35.049 9.060 71.942 1.00 12.40 C ANISOU 3367 CD1 TRP A 469 1391 1595 1726 9 110 226 C ATOM 3368 CD2 TRP A 469 -34.844 10.166 73.882 1.00 9.11 C ANISOU 3368 CD2 TRP A 469 971 1178 1314 12 98 239 C ATOM 3369 NE1 TRP A 469 -33.748 8.915 72.376 1.00 11.70 N ANISOU 3369 NE1 TRP A 469 1298 1496 1652 13 113 231 N ATOM 3370 CE2 TRP A 469 -33.597 9.582 73.567 1.00 12.61 C ANISOU 3370 CE2 TRP A 469 1410 1611 1769 14 103 239 C ATOM 3371 CE3 TRP A 469 -34.952 10.940 75.053 1.00 9.81 C ANISOU 3371 CE3 TRP A 469 1061 1267 1401 13 90 245 C ATOM 3372 CZ2 TRP A 469 -32.472 9.727 74.391 1.00 11.42 C ANISOU 3372 CZ2 TRP A 469 1255 1453 1632 17 98 246 C ATOM 3373 CZ3 TRP A 469 -33.832 11.095 75.860 1.00 10.62 C ANISOU 3373 CZ3 TRP A 469 1161 1362 1513 14 85 251 C ATOM 3374 CH2 TRP A 469 -32.614 10.491 75.532 1.00 11.06 C ANISOU 3374 CH2 TRP A 469 1211 1410 1583 16 88 252 C ATOM 3375 N ASN A 470 -39.132 7.704 73.539 1.00 10.69 N ANISOU 3375 N ASN A 470 1171 1396 1495 -10 97 222 N ATOM 3376 CA ASN A 470 -39.329 6.416 74.226 1.00 9.51 C ANISOU 3376 CA ASN A 470 1024 1238 1352 -17 99 222 C ATOM 3377 C ASN A 470 -39.732 5.315 73.246 1.00 13.58 C ANISOU 3377 C ASN A 470 1541 1750 1868 -26 101 211 C ATOM 3378 O ASN A 470 -39.153 4.236 73.275 1.00 14.19 O ANISOU 3378 O ASN A 470 1624 1813 1954 -29 106 209 O ATOM 3379 CB ASN A 470 -40.380 6.546 75.338 1.00 7.06 C ANISOU 3379 CB ASN A 470 709 934 1039 -21 97 226 C ATOM 3380 CG ASN A 470 -39.893 7.278 76.572 1.00 19.07 C ANISOU 3380 CG ASN A 470 2232 2453 2559 -15 96 235 C ATOM 3381 OD1 ASN A 470 -38.694 7.367 76.846 1.00 9.53 O ANISOU 3381 OD1 ASN A 470 1029 1237 1356 -10 94 240 O ATOM 3382 ND2 ASN A 470 -40.818 7.764 77.366 1.00 12.23 N ANISOU 3382 ND2 ASN A 470 1364 1597 1687 -16 97 237 N ATOM 3383 N ASP A 471 -40.740 5.591 72.367 1.00 9.54 N ANISOU 3383 N ASP A 471 1026 1252 1347 -31 97 205 N ATOM 3384 CA ASP A 471 -41.219 4.596 71.390 1.00 9.37 C ANISOU 3384 CA ASP A 471 1009 1229 1323 -42 97 193 C ATOM 3385 C ASP A 471 -40.195 4.345 70.278 1.00 12.70 C ANISOU 3385 C ASP A 471 1440 1642 1742 -39 103 185 C ATOM 3386 O ASP A 471 -40.182 3.262 69.689 1.00 12.80 O ANISOU 3386 O ASP A 471 1460 1647 1757 -48 107 174 O ATOM 3387 CB ASP A 471 -42.580 5.016 70.794 1.00 11.46 C ANISOU 3387 CB ASP A 471 1265 1512 1578 -49 88 190 C ATOM 3388 CG ASP A 471 -43.746 4.926 71.780 1.00 16.71 C ANISOU 3388 CG ASP A 471 1917 2184 2248 -55 86 194 C ATOM 3389 OD1 ASP A 471 -43.656 4.120 72.733 1.00 15.64 O ANISOU 3389 OD1 ASP A 471 1784 2037 2121 -61 92 198 O ATOM 3390 OD2 ASP A 471 -44.775 5.595 71.543 1.00 19.31 O ANISOU 3390 OD2 ASP A 471 2235 2529 2572 -55 79 195 O ATOM 3391 N LYS A 472 -39.331 5.347 69.987 1.00 9.43 N ANISOU 3391 N LYS A 472 1027 1232 1325 -28 105 190 N ATOM 3392 CA LYS A 472 -38.267 5.189 68.989 1.00 9.44 C ANISOU 3392 CA LYS A 472 1037 1226 1325 -25 115 183 C ATOM 3393 C LYS A 472 -37.162 4.257 69.524 1.00 14.60 C ANISOU 3393 C LYS A 472 1691 1859 1995 -20 125 183 C ATOM 3394 O LYS A 472 -36.589 3.479 68.764 1.00 15.02 O ANISOU 3394 O LYS A 472 1753 1903 2052 -21 135 173 O ATOM 3395 CB LYS A 472 -37.681 6.564 68.585 1.00 10.56 C ANISOU 3395 CB LYS A 472 1178 1376 1460 -15 116 190 C ATOM 3396 CG LYS A 472 -36.590 6.482 67.488 1.00 15.68 C ANISOU 3396 CG LYS A 472 1833 2019 2104 -13 129 184 C ATOM 3397 CD LYS A 472 -37.117 5.821 66.211 1.00 15.43 C ANISOU 3397 CD LYS A 472 1814 1992 2057 -22 131 169 C ATOM 3398 CE LYS A 472 -36.077 5.749 65.136 1.00 15.03 C ANISOU 3398 CE LYS A 472 1773 1937 2001 -19 147 162 C ATOM 3399 NZ LYS A 472 -36.576 5.008 63.943 1.00 20.94 N ANISOU 3399 NZ LYS A 472 2537 2688 2732 -30 149 146 N ATOM 3400 N ARG A 473 -36.903 4.309 70.833 1.00 10.67 N ANISOU 3400 N ARG A 473 1187 1356 1509 -16 121 194 N ATOM 3401 CA ARG A 473 -35.939 3.415 71.468 1.00 10.65 C ANISOU 3401 CA ARG A 473 1185 1335 1525 -12 126 198 C ATOM 3402 C ARG A 473 -36.545 2.040 71.695 1.00 13.99 C ANISOU 3402 C ARG A 473 1614 1746 1955 -21 127 193 C ATOM 3403 O ARG A 473 -35.837 1.041 71.637 1.00 13.93 O ANISOU 3403 O ARG A 473 1612 1721 1962 -18 134 189 O ATOM 3404 CB ARG A 473 -35.457 4.001 72.804 1.00 11.34 C ANISOU 3404 CB ARG A 473 1266 1422 1620 -5 119 213 C ATOM 3405 CG ARG A 473 -34.409 5.068 72.655 1.00 14.66 C ANISOU 3405 CG ARG A 473 1681 1846 2043 4 120 218 C ATOM 3406 CD ARG A 473 -34.063 5.676 73.979 1.00 15.55 C ANISOU 3406 CD ARG A 473 1790 1960 2161 7 110 231 C ATOM 3407 NE ARG A 473 -35.139 6.532 74.491 1.00 18.42 N ANISOU 3407 NE ARG A 473 2154 2336 2510 3 103 233 N ATOM 3408 CZ ARG A 473 -35.093 7.149 75.667 1.00 26.62 C ANISOU 3408 CZ ARG A 473 3192 3377 3547 5 95 242 C ATOM 3409 NH1 ARG A 473 -34.038 7.008 76.456 1.00 14.93 N ANISOU 3409 NH1 ARG A 473 1710 1888 2077 8 90 250 N ATOM 3410 NH2 ARG A 473 -36.104 7.907 76.063 1.00 17.71 N ANISOU 3410 NH2 ARG A 473 2064 2258 2405 2 92 242 N ATOM 3411 N ARG A 474 -37.851 1.987 71.992 1.00 9.78 N ANISOU 3411 N ARG A 474 1080 1222 1413 -32 120 192 N ATOM 3412 CA ARG A 474 -38.520 0.739 72.340 1.00 9.36 C ANISOU 3412 CA ARG A 474 1031 1157 1366 -43 121 190 C ATOM 3413 C ARG A 474 -38.847 -0.121 71.093 1.00 12.52 C ANISOU 3413 C ARG A 474 1440 1552 1763 -53 126 172 C ATOM 3414 O ARG A 474 -38.708 -1.338 71.142 1.00 12.28 O ANISOU 3414 O ARG A 474 1419 1502 1745 -58 131 166 O ATOM 3415 CB ARG A 474 -39.789 1.026 73.158 1.00 9.29 C ANISOU 3415 CB ARG A 474 1017 1162 1351 -52 114 196 C ATOM 3416 CG ARG A 474 -40.486 -0.225 73.688 1.00 13.93 C ANISOU 3416 CG ARG A 474 1609 1738 1947 -66 115 197 C ATOM 3417 CD ARG A 474 -41.654 0.130 74.597 1.00 14.12 C ANISOU 3417 CD ARG A 474 1624 1775 1966 -75 112 205 C ATOM 3418 NE ARG A 474 -42.619 1.019 73.937 1.00 19.23 N ANISOU 3418 NE ARG A 474 2260 2445 2601 -78 107 199 N ATOM 3419 CZ ARG A 474 -43.682 0.589 73.266 1.00 28.96 C ANISOU 3419 CZ ARG A 474 3489 3684 3832 -92 103 189 C ATOM 3420 NH1 ARG A 474 -43.945 -0.708 73.189 1.00 10.61 N ANISOU 3420 NH1 ARG A 474 1171 1345 1515 -107 106 183 N ATOM 3421 NH2 ARG A 474 -44.498 1.455 72.681 1.00 19.48 N ANISOU 3421 NH2 ARG A 474 2277 2505 2622 -92 96 186 N ATOM 3422 N LEU A 475 -39.280 0.516 69.992 1.00 9.66 N ANISOU 3422 N LEU A 475 1079 1206 1385 -56 123 162 N ATOM 3423 CA LEU A 475 -39.734 -0.218 68.801 1.00 10.60 C ANISOU 3423 CA LEU A 475 1208 1323 1496 -68 125 144 C ATOM 3424 C LEU A 475 -38.989 0.210 67.514 1.00 14.87 C ANISOU 3424 C LEU A 475 1757 1868 2025 -61 132 134 C ATOM 3425 O LEU A 475 -39.247 -0.351 66.442 1.00 14.35 O ANISOU 3425 O LEU A 475 1704 1801 1949 -71 134 117 O ATOM 3426 CB LEU A 475 -41.261 -0.029 68.611 1.00 10.82 C ANISOU 3426 CB LEU A 475 1229 1368 1512 -83 112 141 C ATOM 3427 CG LEU A 475 -42.151 -0.433 69.808 1.00 16.00 C ANISOU 3427 CG LEU A 475 1876 2023 2179 -92 107 150 C ATOM 3428 CD1 LEU A 475 -43.572 0.037 69.607 1.00 16.25 C ANISOU 3428 CD1 LEU A 475 1896 2078 2202 -104 95 150 C ATOM 3429 CD2 LEU A 475 -42.118 -1.940 70.038 1.00 18.42 C ANISOU 3429 CD2 LEU A 475 2193 2307 2500 -104 113 144 C ATOM 3430 N ASN A 476 -38.083 1.224 67.617 1.00 11.65 N ANISOU 3430 N ASN A 476 1344 1466 1617 -47 136 144 N ATOM 3431 CA ASN A 476 -37.427 1.844 66.437 1.00 11.26 C ANISOU 3431 CA ASN A 476 1301 1423 1555 -41 144 138 C ATOM 3432 C ASN A 476 -38.495 2.467 65.501 1.00 15.41 C ANISOU 3432 C ASN A 476 1831 1970 2056 -51 132 133 C ATOM 3433 O ASN A 476 -38.268 2.613 64.295 1.00 16.47 O ANISOU 3433 O ASN A 476 1977 2109 2173 -53 137 123 O ATOM 3434 CB ASN A 476 -36.538 0.819 65.675 1.00 8.45 C ANISOU 3434 CB ASN A 476 958 1049 1204 -40 162 122 C ATOM 3435 CG ASN A 476 -35.611 1.460 64.655 1.00 23.60 C ANISOU 3435 CG ASN A 476 2882 2973 3112 -32 175 118 C ATOM 3436 OD1 ASN A 476 -35.153 2.600 64.818 1.00 20.59 O ANISOU 3436 OD1 ASN A 476 2492 2602 2729 -24 174 131 O ATOM 3437 ND2 ASN A 476 -35.291 0.728 63.602 1.00 10.99 N ANISOU 3437 ND2 ASN A 476 1300 1368 1508 -35 190 100 N ATOM 3438 N LEU A 477 -39.646 2.848 66.076 1.00 9.73 N ANISOU 3438 N LEU A 477 1101 1263 1334 -56 116 141 N ATOM 3439 CA LEU A 477 -40.743 3.410 65.316 1.00 8.83 C ANISOU 3439 CA LEU A 477 986 1169 1201 -64 102 139 C ATOM 3440 C LEU A 477 -41.070 4.837 65.788 1.00 11.93 C ANISOU 3440 C LEU A 477 1365 1576 1591 -54 92 155 C ATOM 3441 O LEU A 477 -40.928 5.148 66.969 1.00 10.67 O ANISOU 3441 O LEU A 477 1196 1413 1445 -47 94 166 O ATOM 3442 CB LEU A 477 -41.990 2.509 65.426 1.00 8.42 C ANISOU 3442 CB LEU A 477 931 1119 1151 -81 91 131 C ATOM 3443 CG LEU A 477 -41.905 1.157 64.729 1.00 12.40 C ANISOU 3443 CG LEU A 477 1451 1609 1653 -94 97 111 C ATOM 3444 CD1 LEU A 477 -43.125 0.319 65.033 1.00 12.79 C ANISOU 3444 CD1 LEU A 477 1494 1658 1708 -113 86 106 C ATOM 3445 CD2 LEU A 477 -41.755 1.323 63.240 1.00 15.04 C ANISOU 3445 CD2 LEU A 477 1801 1951 1963 -98 97 99 C ATOM 3446 N PRO A 478 -41.538 5.721 64.876 1.00 9.38 N ANISOU 3446 N PRO A 478 1045 1270 1250 -54 82 158 N ATOM 3447 CA PRO A 478 -41.742 5.498 63.438 1.00 9.43 C ANISOU 3447 CA PRO A 478 1065 1284 1234 -63 78 146 C ATOM 3448 C PRO A 478 -40.429 5.553 62.666 1.00 15.12 C ANISOU 3448 C PRO A 478 1802 1997 1946 -57 96 142 C ATOM 3449 O PRO A 478 -39.359 5.747 63.267 1.00 14.56 O ANISOU 3449 O PRO A 478 1728 1915 1890 -47 110 148 O ATOM 3450 CB PRO A 478 -42.683 6.644 63.056 1.00 11.19 C ANISOU 3450 CB PRO A 478 1281 1527 1443 -60 60 157 C ATOM 3451 CG PRO A 478 -42.270 7.764 63.959 1.00 15.12 C ANISOU 3451 CG PRO A 478 1769 2024 1954 -45 63 174 C ATOM 3452 CD PRO A 478 -41.868 7.109 65.262 1.00 10.58 C ANISOU 3452 CD PRO A 478 1185 1433 1401 -43 74 173 C ATOM 3453 N ARG A 479 -40.493 5.370 61.340 1.00 12.68 N ANISOU 3453 N ARG A 479 1510 1694 1613 -66 95 131 N ATOM 3454 CA ARG A 479 -39.318 5.506 60.496 1.00 11.91 C ANISOU 3454 CA ARG A 479 1429 1592 1505 -61 114 126 C ATOM 3455 C ARG A 479 -38.772 6.927 60.599 1.00 15.19 C ANISOU 3455 C ARG A 479 1838 2013 1919 -49 117 145 C ATOM 3456 O ARG A 479 -39.528 7.887 60.457 1.00 14.01 O ANISOU 3456 O ARG A 479 1685 1878 1759 -47 100 157 O ATOM 3457 CB ARG A 479 -39.661 5.178 59.033 1.00 11.80 C ANISOU 3457 CB ARG A 479 1437 1588 1460 -74 111 112 C ATOM 3458 CG ARG A 479 -38.442 5.192 58.112 1.00 17.72 C ANISOU 3458 CG ARG A 479 2205 2331 2196 -71 136 105 C ATOM 3459 CD ARG A 479 -38.779 5.719 56.730 1.00 16.27 C ANISOU 3459 CD ARG A 479 2041 2165 1974 -78 128 103 C ATOM 3460 NE ARG A 479 -37.574 5.916 55.918 1.00 15.98 N ANISOU 3460 NE ARG A 479 2021 2125 1925 -75 155 100 N ATOM 3461 CZ ARG A 479 -36.819 7.009 55.972 1.00 27.21 C ANISOU 3461 CZ ARG A 479 3440 3550 3350 -64 165 118 C ATOM 3462 NH1 ARG A 479 -37.132 7.999 56.800 1.00 12.53 N ANISOU 3462 NH1 ARG A 479 1561 1694 1504 -56 150 139 N ATOM 3463 NH2 ARG A 479 -35.734 7.112 55.214 1.00 11.39 N ANISOU 3463 NH2 ARG A 479 1450 1543 1335 -62 192 114 N ATOM 3464 N LEU A 480 -37.491 7.061 60.928 1.00 12.43 N ANISOU 3464 N LEU A 480 1487 1651 1584 -39 137 148 N ATOM 3465 CA LEU A 480 -36.826 8.360 60.953 1.00 12.74 C ANISOU 3465 CA LEU A 480 1524 1695 1623 -30 141 165 C ATOM 3466 C LEU A 480 -35.547 8.291 60.147 1.00 16.18 C ANISOU 3466 C LEU A 480 1971 2124 2054 -28 166 160 C ATOM 3467 O LEU A 480 -34.933 7.226 60.060 1.00 15.22 O ANISOU 3467 O LEU A 480 1852 1990 1940 -29 183 145 O ATOM 3468 CB LEU A 480 -36.510 8.795 62.414 1.00 12.94 C ANISOU 3468 CB LEU A 480 1530 1712 1676 -20 139 177 C ATOM 3469 CG LEU A 480 -37.722 8.979 63.362 1.00 17.83 C ANISOU 3469 CG LEU A 480 2136 2336 2302 -20 119 183 C ATOM 3470 CD1 LEU A 480 -37.265 9.336 64.758 1.00 17.72 C ANISOU 3470 CD1 LEU A 480 2108 2313 2311 -12 120 193 C ATOM 3471 CD2 LEU A 480 -38.671 10.045 62.842 1.00 20.23 C ANISOU 3471 CD2 LEU A 480 2441 2655 2588 -19 102 193 C ATOM 3472 N ASP A 481 -35.144 9.415 59.533 1.00 14.04 N ANISOU 3472 N ASP A 481 1706 1861 1770 -26 171 172 N ATOM 3473 CA ASP A 481 -33.865 9.483 58.826 1.00 13.84 C ANISOU 3473 CA ASP A 481 1688 1830 1740 -25 198 169 C ATOM 3474 C ASP A 481 -32.735 9.414 59.819 1.00 16.68 C ANISOU 3474 C ASP A 481 2029 2176 2134 -16 212 173 C ATOM 3475 O ASP A 481 -32.835 9.991 60.911 1.00 15.27 O ANISOU 3475 O ASP A 481 1835 1994 1973 -10 199 186 O ATOM 3476 CB ASP A 481 -33.756 10.789 58.014 1.00 15.55 C ANISOU 3476 CB ASP A 481 1915 2057 1935 -26 199 184 C ATOM 3477 CG ASP A 481 -34.698 10.875 56.834 1.00 23.89 C ANISOU 3477 CG ASP A 481 2994 3129 2955 -35 186 182 C ATOM 3478 OD1 ASP A 481 -35.262 9.828 56.446 1.00 24.19 O ANISOU 3478 OD1 ASP A 481 3041 3169 2982 -42 182 164 O ATOM 3479 OD2 ASP A 481 -34.794 11.965 56.234 1.00 27.83 O ANISOU 3479 OD2 ASP A 481 3502 3637 3436 -35 182 197 O ATOM 3480 N VAL A 482 -31.656 8.715 59.466 1.00 13.48 N ANISOU 3480 N VAL A 482 1625 1761 1737 -14 237 162 N ATOM 3481 CA VAL A 482 -30.460 8.693 60.297 1.00 12.69 C ANISOU 3481 CA VAL A 482 1504 1647 1669 -5 250 168 C ATOM 3482 C VAL A 482 -29.750 10.046 60.175 1.00 15.60 C ANISOU 3482 C VAL A 482 1868 2022 2039 -4 257 185 C ATOM 3483 O VAL A 482 -29.731 10.630 59.087 1.00 14.27 O ANISOU 3483 O VAL A 482 1715 1861 1845 -10 266 187 O ATOM 3484 CB VAL A 482 -29.521 7.505 59.920 1.00 16.58 C ANISOU 3484 CB VAL A 482 1997 2128 2174 -1 277 151 C ATOM 3485 CG1 VAL A 482 -28.201 7.583 60.685 1.00 16.40 C ANISOU 3485 CG1 VAL A 482 1951 2094 2187 8 290 159 C ATOM 3486 CG2 VAL A 482 -30.211 6.165 60.169 1.00 16.36 C ANISOU 3486 CG2 VAL A 482 1975 2092 2150 -3 270 135 C ATOM 3487 N ALA A 483 -29.269 10.604 61.315 1.00 12.72 N ANISOU 3487 N ALA A 483 1483 1650 1700 1 249 197 N ATOM 3488 CA ALA A 483 -28.587 11.905 61.316 1.00 12.59 C ANISOU 3488 CA ALA A 483 1461 1636 1688 0 254 213 C ATOM 3489 C ALA A 483 -27.396 11.900 60.359 1.00 17.03 C ANISOU 3489 C ALA A 483 2023 2196 2250 -2 285 211 C ATOM 3490 O ALA A 483 -26.685 10.897 60.266 1.00 16.75 O ANISOU 3490 O ALA A 483 1981 2154 2229 3 303 199 O ATOM 3491 CB ALA A 483 -28.129 12.256 62.721 1.00 13.10 C ANISOU 3491 CB ALA A 483 1504 1692 1782 5 242 223 C ATOM 3492 N VAL A 484 -27.208 13.009 59.602 1.00 13.56 N ANISOU 3492 N VAL A 484 1594 1764 1794 -8 293 222 N ATOM 3493 CA VAL A 484 -26.106 13.126 58.630 1.00 13.24 C ANISOU 3493 CA VAL A 484 1555 1724 1750 -12 326 222 C ATOM 3494 C VAL A 484 -24.753 12.909 59.317 1.00 16.32 C ANISOU 3494 C VAL A 484 1917 2104 2180 -7 341 222 C ATOM 3495 O VAL A 484 -23.953 12.088 58.860 1.00 15.49 O ANISOU 3495 O VAL A 484 1806 1995 2084 -3 367 211 O ATOM 3496 CB VAL A 484 -26.156 14.481 57.869 1.00 16.88 C ANISOU 3496 CB VAL A 484 2031 2192 2190 -20 329 238 C ATOM 3497 CG1 VAL A 484 -25.011 14.588 56.861 1.00 16.99 C ANISOU 3497 CG1 VAL A 484 2047 2208 2199 -26 366 238 C ATOM 3498 CG2 VAL A 484 -27.502 14.668 57.179 1.00 16.64 C ANISOU 3498 CG2 VAL A 484 2028 2173 2122 -24 310 239 C ATOM 3499 N TYR A 485 -24.528 13.592 60.449 1.00 12.89 N ANISOU 3499 N TYR A 485 1464 1665 1770 -6 323 235 N ATOM 3500 CA TYR A 485 -23.318 13.410 61.237 1.00 13.14 C ANISOU 3500 CA TYR A 485 1466 1687 1839 -2 330 238 C ATOM 3501 C TYR A 485 -23.647 13.113 62.693 1.00 15.62 C ANISOU 3501 C TYR A 485 1766 1995 2173 4 301 239 C ATOM 3502 O TYR A 485 -24.502 13.775 63.285 1.00 13.84 O ANISOU 3502 O TYR A 485 1548 1771 1938 2 276 246 O ATOM 3503 CB TYR A 485 -22.390 14.639 61.128 1.00 15.51 C ANISOU 3503 CB TYR A 485 1755 1987 2150 -10 340 253 C ATOM 3504 CG TYR A 485 -21.189 14.564 62.053 1.00 18.87 C ANISOU 3504 CG TYR A 485 2148 2405 2617 -8 341 257 C ATOM 3505 CD1 TYR A 485 -20.084 13.779 61.731 1.00 21.31 C ANISOU 3505 CD1 TYR A 485 2437 2712 2949 -3 368 250 C ATOM 3506 CD2 TYR A 485 -21.194 15.208 63.288 1.00 19.70 C ANISOU 3506 CD2 TYR A 485 2240 2505 2739 -10 313 267 C ATOM 3507 CE1 TYR A 485 -19.013 13.642 62.611 1.00 22.84 C ANISOU 3507 CE1 TYR A 485 2597 2899 3182 1 365 255 C ATOM 3508 CE2 TYR A 485 -20.129 15.076 64.178 1.00 20.89 C ANISOU 3508 CE2 TYR A 485 2361 2651 2927 -8 309 271 C ATOM 3509 CZ TYR A 485 -19.035 14.300 63.832 1.00 31.06 C ANISOU 3509 CZ TYR A 485 3626 3936 4238 -3 334 266 C ATOM 3510 OH TYR A 485 -17.970 14.188 64.697 1.00 34.80 O ANISOU 3510 OH TYR A 485 4068 4405 4750 -1 327 271 O ATOM 3511 N ARG A 486 -22.959 12.128 63.277 1.00 12.43 N ANISOU 3511 N ARG A 486 1343 1583 1796 13 304 233 N ATOM 3512 CA ARG A 486 -23.111 11.785 64.689 1.00 12.05 C ANISOU 3512 CA ARG A 486 1282 1528 1768 18 278 236 C ATOM 3513 C ARG A 486 -21.737 11.675 65.348 1.00 15.63 C ANISOU 3513 C ARG A 486 1705 1975 2259 22 282 242 C ATOM 3514 O ARG A 486 -20.748 11.382 64.664 1.00 15.09 O ANISOU 3514 O ARG A 486 1623 1904 2204 25 309 239 O ATOM 3515 CB ARG A 486 -23.884 10.463 64.848 1.00 10.97 C ANISOU 3515 CB ARG A 486 1155 1387 1626 26 272 223 C ATOM 3516 CG ARG A 486 -25.341 10.544 64.406 1.00 12.78 C ANISOU 3516 CG ARG A 486 1410 1624 1821 21 262 218 C ATOM 3517 CD ARG A 486 -25.882 9.174 64.060 1.00 20.87 C ANISOU 3517 CD ARG A 486 2445 2644 2839 25 267 202 C ATOM 3518 NE ARG A 486 -25.231 8.625 62.868 1.00 21.36 N ANISOU 3518 NE ARG A 486 2512 2705 2898 26 298 190 N ATOM 3519 CZ ARG A 486 -25.230 7.335 62.552 1.00 29.89 C ANISOU 3519 CZ ARG A 486 3599 3777 3982 31 310 175 C ATOM 3520 NH1 ARG A 486 -25.808 6.447 63.352 1.00 12.19 N ANISOU 3520 NH1 ARG A 486 1357 1527 1749 35 293 171 N ATOM 3521 NH2 ARG A 486 -24.618 6.917 61.453 1.00 13.16 N ANISOU 3521 NH2 ARG A 486 1486 1656 1859 33 340 162 N ATOM 3522 N ASP A 487 -21.670 11.914 66.681 1.00 12.62 N ANISOU 3522 N ASP A 487 1311 1590 1894 22 255 251 N ATOM 3523 CA ASP A 487 -20.415 11.844 67.454 1.00 12.80 C ANISOU 3523 CA ASP A 487 1303 1606 1952 25 251 258 C ATOM 3524 C ASP A 487 -19.533 10.664 66.970 1.00 17.81 C ANISOU 3524 C ASP A 487 1922 2236 2611 37 275 251 C ATOM 3525 O ASP A 487 -19.847 9.506 67.248 1.00 17.92 O ANISOU 3525 O ASP A 487 1939 2242 2629 48 271 244 O ATOM 3526 CB ASP A 487 -20.730 11.711 68.970 1.00 14.24 C ANISOU 3526 CB ASP A 487 1483 1786 2143 27 217 264 C ATOM 3527 CG ASP A 487 -19.513 11.836 69.886 1.00 18.00 C ANISOU 3527 CG ASP A 487 1929 2257 2652 27 205 274 C ATOM 3528 OD1 ASP A 487 -18.386 11.953 69.364 1.00 16.29 O ANISOU 3528 OD1 ASP A 487 1690 2041 2458 27 223 277 O ATOM 3529 OD2 ASP A 487 -19.700 11.838 71.122 1.00 23.52 O ANISOU 3529 OD2 ASP A 487 2627 2955 3356 27 176 280 O ATOM 3530 N GLN A 488 -18.455 10.970 66.200 1.00 14.03 N ANISOU 3530 N GLN A 488 1426 1758 2146 35 302 252 N ATOM 3531 CA GLN A 488 -17.589 9.935 65.597 1.00 14.06 C ANISOU 3531 CA GLN A 488 1414 1756 2173 48 331 243 C ATOM 3532 C GLN A 488 -16.833 9.091 66.647 1.00 19.23 C ANISOU 3532 C GLN A 488 2040 2401 2866 61 316 248 C ATOM 3533 O GLN A 488 -16.368 7.989 66.333 1.00 18.72 O ANISOU 3533 O GLN A 488 1965 2327 2820 75 335 239 O ATOM 3534 CB GLN A 488 -16.614 10.552 64.569 1.00 15.27 C ANISOU 3534 CB GLN A 488 1554 1915 2333 41 365 244 C ATOM 3535 CG GLN A 488 -15.701 11.632 65.141 1.00 26.52 C ANISOU 3535 CG GLN A 488 2952 3342 3781 31 355 260 C ATOM 3536 CD GLN A 488 -14.772 12.191 64.082 1.00 48.98 C ANISOU 3536 CD GLN A 488 5784 6192 6633 23 391 262 C ATOM 3537 OE1 GLN A 488 -14.081 11.450 63.366 1.00 47.85 O ANISOU 3537 OE1 GLN A 488 5626 6047 6506 33 424 253 O ATOM 3538 NE2 GLN A 488 -14.697 13.512 63.997 1.00 36.97 N ANISOU 3538 NE2 GLN A 488 4267 4677 5103 5 388 273 N ATOM 3539 N ALA A 489 -16.747 9.589 67.896 1.00 16.46 N ANISOU 3539 N ALA A 489 1678 2050 2527 56 282 261 N ATOM 3540 CA ALA A 489 -16.138 8.834 68.992 1.00 16.53 C ANISOU 3540 CA ALA A 489 1662 2050 2567 68 262 268 C ATOM 3541 C ALA A 489 -17.110 7.768 69.507 1.00 20.30 C ANISOU 3541 C ALA A 489 2161 2519 3033 77 247 263 C ATOM 3542 O ALA A 489 -16.718 6.894 70.285 1.00 20.09 O ANISOU 3542 O ALA A 489 2120 2484 3031 89 233 268 O ATOM 3543 CB ALA A 489 -15.752 9.777 70.123 1.00 17.23 C ANISOU 3543 CB ALA A 489 1736 2144 2667 57 230 283 C ATOM 3544 N VAL A 490 -18.386 7.845 69.078 1.00 16.95 N ANISOU 3544 N VAL A 490 1770 2099 2571 71 248 254 N ATOM 3545 CA VAL A 490 -19.429 6.926 69.538 1.00 16.50 C ANISOU 3545 CA VAL A 490 1734 2035 2500 76 234 249 C ATOM 3546 C VAL A 490 -20.082 6.184 68.342 1.00 19.22 C ANISOU 3546 C VAL A 490 2101 2377 2826 79 260 231 C ATOM 3547 O VAL A 490 -20.476 5.020 68.477 1.00 17.80 O ANISOU 3547 O VAL A 490 1929 2185 2648 87 260 225 O ATOM 3548 CB VAL A 490 -20.503 7.680 70.398 1.00 20.57 C ANISOU 3548 CB VAL A 490 2268 2558 2990 64 205 256 C ATOM 3549 CG1 VAL A 490 -21.557 6.719 70.928 1.00 20.60 C ANISOU 3549 CG1 VAL A 490 2290 2555 2981 68 192 252 C ATOM 3550 CG2 VAL A 490 -19.848 8.448 71.545 1.00 20.52 C ANISOU 3550 CG2 VAL A 490 2243 2554 2999 60 179 271 C ATOM 3551 N TYR A 491 -20.188 6.859 67.177 1.00 15.44 N ANISOU 3551 N TYR A 491 1632 1907 2326 71 282 224 N ATOM 3552 CA TYR A 491 -20.922 6.319 66.032 1.00 15.21 C ANISOU 3552 CA TYR A 491 1629 1879 2273 70 303 207 C ATOM 3553 C TYR A 491 -20.060 6.139 64.796 1.00 19.61 C ANISOU 3553 C TYR A 491 2181 2435 2836 74 341 197 C ATOM 3554 O TYR A 491 -19.162 6.943 64.538 1.00 18.53 O ANISOU 3554 O TYR A 491 2026 2304 2710 71 354 204 O ATOM 3555 CB TYR A 491 -22.137 7.205 65.701 1.00 15.66 C ANISOU 3555 CB TYR A 491 1711 1949 2290 56 292 207 C ATOM 3556 CG TYR A 491 -23.174 7.241 66.798 1.00 16.98 C ANISOU 3556 CG TYR A 491 1887 2116 2448 53 260 214 C ATOM 3557 CD1 TYR A 491 -24.204 6.305 66.842 1.00 18.91 C ANISOU 3557 CD1 TYR A 491 2149 2356 2679 53 253 204 C ATOM 3558 CD2 TYR A 491 -23.149 8.231 67.777 1.00 17.71 C ANISOU 3558 CD2 TYR A 491 1971 2214 2544 47 237 228 C ATOM 3559 CE1 TYR A 491 -25.165 6.332 67.852 1.00 19.26 C ANISOU 3559 CE1 TYR A 491 2200 2401 2715 50 227 210 C ATOM 3560 CE2 TYR A 491 -24.106 8.270 68.791 1.00 18.39 C ANISOU 3560 CE2 TYR A 491 2066 2301 2620 45 210 233 C ATOM 3561 CZ TYR A 491 -25.107 7.311 68.832 1.00 25.31 C ANISOU 3561 CZ TYR A 491 2958 3174 3485 46 206 224 C ATOM 3562 OH TYR A 491 -26.050 7.343 69.827 1.00 27.68 O ANISOU 3562 OH TYR A 491 3266 3476 3775 42 184 229 O ATOM 3563 N ASN A 492 -20.406 5.132 63.966 1.00 17.59 N ANISOU 3563 N ASN A 492 1943 2172 2569 79 361 179 N ATOM 3564 CA ASN A 492 -19.814 4.943 62.651 1.00 17.90 C ANISOU 3564 CA ASN A 492 1986 2212 2604 81 401 165 C ATOM 3565 C ASN A 492 -20.707 5.635 61.611 1.00 22.64 C ANISOU 3565 C ASN A 492 2617 2827 3158 65 406 159 C ATOM 3566 O ASN A 492 -21.822 5.178 61.355 1.00 21.69 O ANISOU 3566 O ASN A 492 2524 2708 3012 61 397 148 O ATOM 3567 CB ASN A 492 -19.676 3.434 62.335 1.00 18.62 C ANISOU 3567 CB ASN A 492 2082 2285 2709 95 420 146 C ATOM 3568 CG ASN A 492 -19.088 3.127 60.968 1.00 33.78 C ANISOU 3568 CG ASN A 492 4009 4204 4622 98 464 128 C ATOM 3569 OD1 ASN A 492 -18.656 4.018 60.227 1.00 23.24 O ANISOU 3569 OD1 ASN A 492 2673 2883 3275 90 483 131 O ATOM 3570 ND2 ASN A 492 -19.058 1.853 60.615 1.00 29.60 N ANISOU 3570 ND2 ASN A 492 3488 3657 4100 109 481 109 N ATOM 3571 N ASN A 493 -20.246 6.783 61.072 1.00 20.26 N ANISOU 3571 N ASN A 493 2312 2538 2847 56 419 168 N ATOM 3572 CA ASN A 493 -21.047 7.611 60.158 1.00 20.55 C ANISOU 3572 CA ASN A 493 2377 2590 2841 42 420 167 C ATOM 3573 C ASN A 493 -21.398 6.907 58.826 1.00 26.12 C ANISOU 3573 C ASN A 493 3111 3296 3517 40 446 146 C ATOM 3574 O ASN A 493 -22.358 7.300 58.164 1.00 25.98 O ANISOU 3574 O ASN A 493 3121 3290 3460 29 439 144 O ATOM 3575 CB ASN A 493 -20.362 8.955 59.904 1.00 20.70 C ANISOU 3575 CB ASN A 493 2385 2618 2861 33 429 183 C ATOM 3576 CG ASN A 493 -20.422 9.884 61.092 1.00 35.69 C ANISOU 3576 CG ASN A 493 4268 4519 4774 29 397 203 C ATOM 3577 OD1 ASN A 493 -21.485 10.396 61.457 1.00 23.30 O ANISOU 3577 OD1 ASN A 493 2714 2954 3183 23 370 208 O ATOM 3578 ND2 ASN A 493 -19.280 10.133 61.710 1.00 30.47 N ANISOU 3578 ND2 ASN A 493 3575 3853 4149 32 399 212 N ATOM 3579 N ASN A 494 -20.643 5.851 58.457 1.00 23.58 N ANISOU 3579 N ASN A 494 2782 2963 3214 51 475 130 N ATOM 3580 CA ASN A 494 -20.936 5.080 57.240 1.00 23.72 C ANISOU 3580 CA ASN A 494 2830 2980 3205 50 502 107 C ATOM 3581 C ASN A 494 -22.180 4.191 57.432 1.00 27.36 C ANISOU 3581 C ASN A 494 3314 3434 3649 48 478 94 C ATOM 3582 O ASN A 494 -22.816 3.797 56.452 1.00 26.80 O ANISOU 3582 O ASN A 494 3273 3366 3543 40 487 76 O ATOM 3583 CB ASN A 494 -19.723 4.233 56.829 1.00 24.55 C ANISOU 3583 CB ASN A 494 2919 3071 3337 64 542 92 C ATOM 3584 CG ASN A 494 -18.523 5.055 56.394 1.00 48.24 C ANISOU 3584 CG ASN A 494 5899 6080 6350 63 573 102 C ATOM 3585 OD1 ASN A 494 -18.627 6.255 56.097 1.00 37.35 O ANISOU 3585 OD1 ASN A 494 4526 4717 4950 49 569 117 O ATOM 3586 ND2 ASN A 494 -17.367 4.411 56.296 1.00 42.63 N ANISOU 3586 ND2 ASN A 494 5166 5359 5675 78 605 94 N ATOM 3587 N ASP A 495 -22.549 3.919 58.698 1.00 23.78 N ANISOU 3587 N ASP A 495 2846 2972 3218 53 447 103 N ATOM 3588 CA ASP A 495 -23.720 3.104 59.020 1.00 23.33 C ANISOU 3588 CA ASP A 495 2806 2908 3149 50 423 94 C ATOM 3589 C ASP A 495 -24.978 3.989 59.133 1.00 26.13 C ANISOU 3589 C ASP A 495 3176 3281 3473 35 392 104 C ATOM 3590 O ASP A 495 -25.189 4.635 60.163 1.00 26.14 O ANISOU 3590 O ASP A 495 3161 3285 3484 35 366 122 O ATOM 3591 CB ASP A 495 -23.480 2.316 60.336 1.00 25.09 C ANISOU 3591 CB ASP A 495 3007 3112 3412 63 408 99 C ATOM 3592 CG ASP A 495 -24.572 1.305 60.682 1.00 35.72 C ANISOU 3592 CG ASP A 495 4372 4449 4753 59 389 89 C ATOM 3593 OD1 ASP A 495 -25.539 1.176 59.893 1.00 35.92 O ANISOU 3593 OD1 ASP A 495 4424 4481 4743 47 387 76 O ATOM 3594 OD2 ASP A 495 -24.443 0.630 61.722 1.00 43.31 O ANISOU 3594 OD2 ASP A 495 5319 5394 5742 69 376 95 O ATOM 3595 N LYS A 496 -25.788 4.049 58.055 1.00 21.48 N ANISOU 3595 N LYS A 496 2616 2701 2843 23 394 92 N ATOM 3596 CA LYS A 496 -27.018 4.852 58.050 1.00 20.63 C ANISOU 3596 CA LYS A 496 2521 2610 2706 11 365 102 C ATOM 3597 C LYS A 496 -28.266 3.979 57.819 1.00 22.78 C ANISOU 3597 C LYS A 496 2815 2882 2958 2 349 86 C ATOM 3598 O LYS A 496 -29.281 4.469 57.301 1.00 22.92 O ANISOU 3598 O LYS A 496 2850 2915 2943 -9 332 88 O ATOM 3599 CB LYS A 496 -26.933 5.985 56.998 1.00 23.69 C ANISOU 3599 CB LYS A 496 2923 3016 3062 2 375 109 C ATOM 3600 CG LYS A 496 -25.873 7.034 57.321 1.00 38.64 C ANISOU 3600 CG LYS A 496 4794 4911 4975 7 385 129 C ATOM 3601 CD LYS A 496 -26.035 8.281 56.461 1.00 48.99 C ANISOU 3601 CD LYS A 496 6121 6239 6254 -4 387 141 C ATOM 3602 CE LYS A 496 -25.209 9.430 56.982 1.00 57.03 C ANISOU 3602 CE LYS A 496 7117 7259 7294 -2 389 162 C ATOM 3603 NZ LYS A 496 -23.753 9.180 56.843 1.00 63.48 N ANISOU 3603 NZ LYS A 496 7915 8068 8137 4 423 159 N ATOM 3604 N ASP A 497 -28.207 2.693 58.240 1.00 17.28 N ANISOU 3604 N ASP A 497 2117 2167 2283 8 352 72 N ATOM 3605 CA ASP A 497 -29.342 1.775 58.108 1.00 16.04 C ANISOU 3605 CA ASP A 497 1978 2005 2111 -2 337 57 C ATOM 3606 C ASP A 497 -30.481 2.197 59.044 1.00 18.50 C ANISOU 3606 C ASP A 497 2281 2325 2422 -8 301 72 C ATOM 3607 O ASP A 497 -30.311 2.199 60.266 1.00 17.43 O ANISOU 3607 O ASP A 497 2126 2182 2315 0 290 85 O ATOM 3608 CB ASP A 497 -28.904 0.323 58.405 1.00 17.35 C ANISOU 3608 CB ASP A 497 2144 2145 2305 6 352 40 C ATOM 3609 CG ASP A 497 -29.914 -0.737 57.966 1.00 22.70 C ANISOU 3609 CG ASP A 497 2845 2815 2966 -6 345 18 C ATOM 3610 OD1 ASP A 497 -31.112 -0.395 57.817 1.00 22.47 O ANISOU 3610 OD1 ASP A 497 2826 2801 2911 -21 320 20 O ATOM 3611 OD2 ASP A 497 -29.511 -1.902 57.803 1.00 27.33 O ANISOU 3611 OD2 ASP A 497 3438 3378 3566 -1 363 0 O ATOM 3612 N ILE A 498 -31.641 2.577 58.463 1.00 13.97 N ANISOU 3612 N ILE A 498 1724 1769 1816 -22 283 70 N ATOM 3613 CA ILE A 498 -32.808 3.041 59.237 1.00 12.98 C ANISOU 3613 CA ILE A 498 1591 1653 1689 -28 250 84 C ATOM 3614 C ILE A 498 -33.414 1.912 60.087 1.00 17.05 C ANISOU 3614 C ILE A 498 2102 2154 2223 -31 239 77 C ATOM 3615 O ILE A 498 -34.128 2.184 61.057 1.00 16.24 O ANISOU 3615 O ILE A 498 1985 2055 2128 -32 217 90 O ATOM 3616 CB ILE A 498 -33.873 3.691 58.305 1.00 15.60 C ANISOU 3616 CB ILE A 498 1939 2007 1983 -41 234 83 C ATOM 3617 CG1 ILE A 498 -34.361 2.680 57.222 1.00 15.93 C ANISOU 3617 CG1 ILE A 498 2006 2047 2000 -54 238 58 C ATOM 3618 CG2 ILE A 498 -33.327 4.984 57.669 1.00 16.25 C ANISOU 3618 CG2 ILE A 498 2024 2103 2048 -37 242 97 C ATOM 3619 CD1 ILE A 498 -35.686 3.043 56.573 1.00 22.93 C ANISOU 3619 CD1 ILE A 498 2905 2954 2854 -69 211 58 C ATOM 3620 N LEU A 499 -33.125 0.648 59.725 1.00 13.76 N ANISOU 3620 N LEU A 499 1697 1720 1813 -32 255 57 N ATOM 3621 CA LEU A 499 -33.673 -0.508 60.428 1.00 13.50 C ANISOU 3621 CA LEU A 499 1663 1669 1797 -36 246 50 C ATOM 3622 C LEU A 499 -32.838 -0.865 61.668 1.00 17.78 C ANISOU 3622 C LEU A 499 2186 2193 2378 -21 251 62 C ATOM 3623 O LEU A 499 -33.241 -1.723 62.452 1.00 17.85 O ANISOU 3623 O LEU A 499 2192 2186 2403 -23 242 62 O ATOM 3624 CB LEU A 499 -33.773 -1.721 59.476 1.00 13.89 C ANISOU 3624 CB LEU A 499 1737 1705 1837 -45 260 21 C ATOM 3625 CG LEU A 499 -34.516 -1.471 58.146 1.00 18.59 C ANISOU 3625 CG LEU A 499 2354 2318 2390 -61 254 7 C ATOM 3626 CD1 LEU A 499 -34.538 -2.719 57.298 1.00 18.97 C ANISOU 3626 CD1 LEU A 499 2429 2350 2430 -71 269 -23 C ATOM 3627 CD2 LEU A 499 -35.935 -0.970 58.391 1.00 20.55 C ANISOU 3627 CD2 LEU A 499 2598 2586 2624 -75 221 17 C ATOM 3628 N LYS A 500 -31.677 -0.200 61.848 1.00 14.38 N ANISOU 3628 N LYS A 500 1741 1763 1961 -6 264 73 N ATOM 3629 CA LYS A 500 -30.831 -0.422 63.022 1.00 14.10 C ANISOU 3629 CA LYS A 500 1685 1712 1959 8 265 87 C ATOM 3630 C LYS A 500 -31.129 0.616 64.094 1.00 17.49 C ANISOU 3630 C LYS A 500 2099 2156 2393 9 243 110 C ATOM 3631 O LYS A 500 -30.854 1.802 63.901 1.00 16.64 O ANISOU 3631 O LYS A 500 1984 2063 2275 10 242 120 O ATOM 3632 CB LYS A 500 -29.335 -0.396 62.640 1.00 16.50 C ANISOU 3632 CB LYS A 500 1980 2008 2281 23 292 85 C ATOM 3633 CG LYS A 500 -28.921 -1.535 61.714 1.00 28.56 C ANISOU 3633 CG LYS A 500 3523 3517 3810 26 318 61 C ATOM 3634 CD LYS A 500 -27.407 -1.525 61.423 1.00 40.89 C ANISOU 3634 CD LYS A 500 5072 5071 5395 43 347 60 C ATOM 3635 CE LYS A 500 -26.582 -1.939 62.625 1.00 47.03 C ANISOU 3635 CE LYS A 500 5825 5831 6215 60 343 74 C ATOM 3636 NZ LYS A 500 -25.133 -1.979 62.308 1.00 54.08 N ANISOU 3636 NZ LYS A 500 6701 6715 7132 77 372 73 N ATOM 3637 N SER A 501 -31.730 0.178 65.219 1.00 14.61 N ANISOU 3637 N SER A 501 1728 1784 2040 7 225 119 N ATOM 3638 CA SER A 501 -32.103 1.072 66.323 1.00 14.24 C ANISOU 3638 CA SER A 501 1669 1749 1994 7 205 139 C ATOM 3639 C SER A 501 -30.859 1.695 66.995 1.00 17.72 C ANISOU 3639 C SER A 501 2091 2187 2455 20 208 154 C ATOM 3640 O SER A 501 -30.960 2.762 67.614 1.00 16.72 O ANISOU 3640 O SER A 501 1956 2073 2325 20 195 168 O ATOM 3641 CB SER A 501 -32.937 0.319 67.354 1.00 17.53 C ANISOU 3641 CB SER A 501 2085 2157 2418 1 190 143 C ATOM 3642 OG SER A 501 -33.474 1.197 68.326 1.00 29.89 O ANISOU 3642 OG SER A 501 3641 3735 3980 -1 173 159 O ATOM 3643 N ALA A 502 -29.676 1.051 66.826 1.00 15.04 N ANISOU 3643 N ALA A 502 1746 1832 2137 31 225 150 N ATOM 3644 CA ALA A 502 -28.414 1.544 67.395 1.00 14.92 C ANISOU 3644 CA ALA A 502 1710 1814 2144 44 227 164 C ATOM 3645 C ALA A 502 -27.889 2.802 66.647 1.00 18.49 C ANISOU 3645 C ALA A 502 2157 2282 2585 43 237 166 C ATOM 3646 O ALA A 502 -26.955 3.453 67.122 1.00 18.71 O ANISOU 3646 O ALA A 502 2168 2312 2629 49 236 178 O ATOM 3647 CB ALA A 502 -27.363 0.442 67.375 1.00 15.69 C ANISOU 3647 CB ALA A 502 1801 1890 2272 57 243 159 C ATOM 3648 N ASN A 503 -28.520 3.159 65.501 1.00 13.63 N ANISOU 3648 N ASN A 503 1559 1679 1942 34 244 155 N ATOM 3649 CA ASN A 503 -28.155 4.378 64.763 1.00 12.99 C ANISOU 3649 CA ASN A 503 1477 1613 1846 31 252 159 C ATOM 3650 C ASN A 503 -28.829 5.616 65.362 1.00 15.99 C ANISOU 3650 C ASN A 503 1854 2007 2214 26 230 174 C ATOM 3651 O ASN A 503 -28.506 6.743 64.979 1.00 14.94 O ANISOU 3651 O ASN A 503 1719 1884 2073 24 234 181 O ATOM 3652 CB ASN A 503 -28.496 4.237 63.278 1.00 12.81 C ANISOU 3652 CB ASN A 503 1474 1596 1796 24 269 142 C ATOM 3653 CG ASN A 503 -27.496 3.402 62.512 1.00 27.96 C ANISOU 3653 CG ASN A 503 3395 3503 3727 32 299 128 C ATOM 3654 OD1 ASN A 503 -26.280 3.484 62.732 1.00 18.19 O ANISOU 3654 OD1 ASN A 503 2139 2258 2514 42 313 134 O ATOM 3655 ND2 ASN A 503 -27.978 2.646 61.537 1.00 17.74 N ANISOU 3655 ND2 ASN A 503 2122 2206 2413 26 310 108 N ATOM 3656 N PHE A 504 -29.710 5.409 66.345 1.00 12.85 N ANISOU 3656 N PHE A 504 1456 1608 1817 23 209 179 N ATOM 3657 CA PHE A 504 -30.422 6.498 67.005 1.00 12.97 C ANISOU 3657 CA PHE A 504 1470 1636 1823 19 190 191 C ATOM 3658 C PHE A 504 -30.071 6.547 68.490 1.00 17.37 C ANISOU 3658 C PHE A 504 2013 2186 2399 24 176 203 C ATOM 3659 O PHE A 504 -29.894 5.497 69.116 1.00 17.48 O ANISOU 3659 O PHE A 504 2024 2188 2429 27 175 202 O ATOM 3660 CB PHE A 504 -31.940 6.347 66.799 1.00 14.99 C ANISOU 3660 CB PHE A 504 1737 1900 2056 11 178 185 C ATOM 3661 CG PHE A 504 -32.349 6.358 65.340 1.00 16.42 C ANISOU 3661 CG PHE A 504 1934 2090 2214 4 186 174 C ATOM 3662 CD1 PHE A 504 -32.603 7.556 64.681 1.00 19.22 C ANISOU 3662 CD1 PHE A 504 2294 2460 2551 2 184 180 C ATOM 3663 CD2 PHE A 504 -32.407 5.174 64.605 1.00 19.04 C ANISOU 3663 CD2 PHE A 504 2276 2414 2543 1 198 157 C ATOM 3664 CE1 PHE A 504 -32.935 7.570 63.319 1.00 20.55 C ANISOU 3664 CE1 PHE A 504 2478 2636 2694 -4 190 171 C ATOM 3665 CE2 PHE A 504 -32.735 5.190 63.243 1.00 22.07 C ANISOU 3665 CE2 PHE A 504 2677 2807 2901 -6 205 146 C ATOM 3666 CZ PHE A 504 -32.997 6.388 62.610 1.00 20.02 C ANISOU 3666 CZ PHE A 504 2422 2563 2621 -9 201 153 C ATOM 3667 N ILE A 505 -29.882 7.775 69.040 1.00 13.81 N ANISOU 3667 N ILE A 505 1556 1743 1949 24 167 215 N ATOM 3668 CA ILE A 505 -29.445 7.969 70.437 1.00 13.52 C ANISOU 3668 CA ILE A 505 1507 1701 1927 27 153 227 C ATOM 3669 C ILE A 505 -30.281 7.132 71.436 1.00 16.23 C ANISOU 3669 C ILE A 505 1855 2040 2271 25 140 227 C ATOM 3670 O ILE A 505 -31.506 7.051 71.306 1.00 15.93 O ANISOU 3670 O ILE A 505 1828 2009 2217 20 136 223 O ATOM 3671 CB ILE A 505 -29.400 9.485 70.810 1.00 16.66 C ANISOU 3671 CB ILE A 505 1904 2108 2320 24 143 236 C ATOM 3672 CG1 ILE A 505 -28.689 9.713 72.171 1.00 17.29 C ANISOU 3672 CG1 ILE A 505 1972 2182 2416 26 129 246 C ATOM 3673 CG2 ILE A 505 -30.792 10.099 70.790 1.00 17.01 C ANISOU 3673 CG2 ILE A 505 1958 2161 2342 20 135 235 C ATOM 3674 CD1 ILE A 505 -28.358 11.200 72.485 1.00 23.63 C ANISOU 3674 CD1 ILE A 505 2773 2990 3217 22 122 254 C ATOM 3675 N LYS A 506 -29.598 6.446 72.371 1.00 11.47 N ANISOU 3675 N LYS A 506 1245 1426 1687 30 135 234 N ATOM 3676 CA LYS A 506 -30.253 5.546 73.323 1.00 10.98 C ANISOU 3676 CA LYS A 506 1188 1357 1626 28 125 237 C ATOM 3677 C LYS A 506 -30.535 6.246 74.650 1.00 14.70 C ANISOU 3677 C LYS A 506 1659 1835 2092 26 107 248 C ATOM 3678 O LYS A 506 -31.502 5.907 75.329 1.00 14.20 O ANISOU 3678 O LYS A 506 1604 1773 2019 21 101 250 O ATOM 3679 CB LYS A 506 -29.383 4.283 73.565 1.00 13.12 C ANISOU 3679 CB LYS A 506 1453 1611 1920 36 128 239 C ATOM 3680 CG LYS A 506 -29.054 3.480 72.289 1.00 16.52 C ANISOU 3680 CG LYS A 506 1886 2033 2358 40 148 225 C ATOM 3681 CD LYS A 506 -30.119 2.426 71.959 1.00 18.71 C ANISOU 3681 CD LYS A 506 2178 2304 2627 34 152 215 C ATOM 3682 CE LYS A 506 -31.178 2.946 71.015 1.00 25.42 C ANISOU 3682 CE LYS A 506 3038 3169 3451 24 156 204 C ATOM 3683 NZ LYS A 506 -32.206 1.909 70.721 1.00 29.09 N ANISOU 3683 NZ LYS A 506 3516 3629 3909 15 157 193 N ATOM 3684 N ARG A 507 -29.659 7.177 75.055 1.00 11.27 N ANISOU 3684 N ARG A 507 1216 1403 1664 28 101 256 N ATOM 3685 CA ARG A 507 -29.802 7.856 76.350 1.00 10.68 C ANISOU 3685 CA ARG A 507 1144 1332 1583 24 84 264 C ATOM 3686 C ARG A 507 -28.973 9.130 76.411 1.00 12.88 C ANISOU 3686 C ARG A 507 1414 1614 1864 24 79 268 C ATOM 3687 O ARG A 507 -28.079 9.333 75.585 1.00 12.23 O ANISOU 3687 O ARG A 507 1322 1531 1795 26 88 267 O ATOM 3688 CB ARG A 507 -29.391 6.897 77.519 1.00 10.35 C ANISOU 3688 CB ARG A 507 1101 1280 1552 27 72 275 C ATOM 3689 CG ARG A 507 -27.929 6.410 77.428 1.00 17.99 C ANISOU 3689 CG ARG A 507 2052 2237 2544 35 71 280 C ATOM 3690 CD ARG A 507 -27.528 5.536 78.616 1.00 22.55 C ANISOU 3690 CD ARG A 507 2629 2805 3132 38 56 293 C ATOM 3691 NE ARG A 507 -27.477 6.295 79.873 1.00 19.95 N ANISOU 3691 NE ARG A 507 2305 2483 2793 32 36 303 N ATOM 3692 CZ ARG A 507 -26.400 6.950 80.299 1.00 30.94 C ANISOU 3692 CZ ARG A 507 3684 3876 4195 33 22 309 C ATOM 3693 NH1 ARG A 507 -25.289 6.960 79.571 1.00 16.12 N ANISOU 3693 NH1 ARG A 507 1788 1995 2341 39 28 309 N ATOM 3694 NH2 ARG A 507 -26.426 7.601 81.452 1.00 21.22 N ANISOU 3694 NH2 ARG A 507 2460 2650 2951 26 4 316 N HETATM 3695 N MSE A 508 -29.224 9.960 77.429 1.00 9.03 N ANISOU 3695 N MSE A 508 932 1131 1367 19 66 273 N HETATM 3696 CA MSE A 508 -28.376 11.102 77.740 1.00 7.92 C ANISOU 3696 CA MSE A 508 786 992 1232 17 57 277 C HETATM 3697 C MSE A 508 -27.349 10.680 78.792 1.00 13.31 C ANISOU 3697 C MSE A 508 1460 1669 1929 17 41 286 C HETATM 3698 O MSE A 508 -27.664 9.859 79.657 1.00 13.16 O ANISOU 3698 O MSE A 508 1448 1647 1906 18 32 291 O HETATM 3699 CB MSE A 508 -29.222 12.276 78.254 1.00 9.17 C ANISOU 3699 CB MSE A 508 956 1156 1371 12 52 274 C HETATM 3700 CG MSE A 508 -30.040 12.966 77.150 1.00 14.91 C ANISOU 3700 CG MSE A 508 1689 1889 2088 12 65 267 C HETATM 3701 SE MSE A 508 -31.495 14.086 77.846 0.75 21.07 SE ANISOU 3701 SE MSE A 508 2484 2675 2845 11 61 263 SE HETATM 3702 CE MSE A 508 -30.479 15.186 79.090 1.00 17.43 C ANISOU 3702 CE MSE A 508 2026 2208 2387 5 45 266 C ATOM 3703 N ARG A 509 -26.098 11.157 78.668 1.00 10.89 N ANISOU 3703 N ARG A 509 1139 1360 1640 16 37 290 N ATOM 3704 CA ARG A 509 -25.045 10.788 79.627 1.00 10.51 C ANISOU 3704 CA ARG A 509 1078 1307 1607 16 18 301 C ATOM 3705 C ARG A 509 -25.307 11.400 80.978 1.00 14.67 C ANISOU 3705 C ARG A 509 1619 1838 2118 8 -3 305 C ATOM 3706 O ARG A 509 -25.926 12.461 81.062 1.00 14.55 O ANISOU 3706 O ARG A 509 1616 1827 2086 2 -2 298 O ATOM 3707 CB ARG A 509 -23.657 11.215 79.120 1.00 8.26 C ANISOU 3707 CB ARG A 509 771 1021 1347 16 19 304 C ATOM 3708 CG ARG A 509 -23.212 10.493 77.863 1.00 18.14 C ANISOU 3708 CG ARG A 509 2009 2268 2617 25 42 301 C ATOM 3709 CD ARG A 509 -21.718 10.690 77.587 1.00 31.84 C ANISOU 3709 CD ARG A 509 3716 4001 4382 26 42 306 C ATOM 3710 NE ARG A 509 -21.375 12.097 77.352 1.00 49.52 N ANISOU 3710 NE ARG A 509 5952 6246 6619 15 42 305 N ATOM 3711 CZ ARG A 509 -20.782 12.877 78.256 1.00 67.10 C ANISOU 3711 CZ ARG A 509 8171 8473 8850 5 20 311 C ATOM 3712 NH1 ARG A 509 -20.451 12.391 79.446 1.00 54.46 N ANISOU 3712 NH1 ARG A 509 6567 6870 7254 6 -5 319 N ATOM 3713 NH2 ARG A 509 -20.503 14.142 77.968 1.00 54.47 N ANISOU 3713 NH2 ARG A 509 6571 6875 7250 -6 22 309 N ATOM 3714 N TYR A 510 -24.815 10.745 82.057 1.00 12.27 N ANISOU 3714 N TYR A 510 1313 1531 1819 9 -23 315 N ATOM 3715 CA TYR A 510 -24.882 11.301 83.405 1.00 11.77 C ANISOU 3715 CA TYR A 510 1263 1471 1738 0 -46 319 C ATOM 3716 C TYR A 510 -24.035 12.574 83.467 1.00 15.94 C ANISOU 3716 C TYR A 510 1783 2001 2273 -10 -56 317 C ATOM 3717 O TYR A 510 -23.024 12.675 82.757 1.00 15.43 O ANISOU 3717 O TYR A 510 1695 1934 2233 -8 -53 319 O ATOM 3718 CB TYR A 510 -24.334 10.284 84.445 1.00 12.67 C ANISOU 3718 CB TYR A 510 1375 1581 1858 2 -67 334 C ATOM 3719 CG TYR A 510 -25.098 8.983 84.531 1.00 12.69 C ANISOU 3719 CG TYR A 510 1388 1579 1855 9 -59 338 C ATOM 3720 CD1 TYR A 510 -26.470 8.975 84.779 1.00 14.13 C ANISOU 3720 CD1 TYR A 510 1592 1765 2011 5 -48 332 C ATOM 3721 CD2 TYR A 510 -24.428 7.765 84.586 1.00 13.09 C ANISOU 3721 CD2 TYR A 510 1426 1620 1927 19 -65 350 C ATOM 3722 CE1 TYR A 510 -27.166 7.783 84.961 1.00 15.23 C ANISOU 3722 CE1 TYR A 510 1742 1900 2147 9 -42 337 C ATOM 3723 CE2 TYR A 510 -25.109 6.570 84.798 1.00 13.61 C ANISOU 3723 CE2 TYR A 510 1504 1678 1988 23 -60 355 C ATOM 3724 CZ TYR A 510 -26.481 6.581 84.966 1.00 21.64 C ANISOU 3724 CZ TYR A 510 2542 2700 2978 17 -48 349 C ATOM 3725 OH TYR A 510 -27.157 5.401 85.147 1.00 23.66 O ANISOU 3725 OH TYR A 510 2810 2949 3232 20 -42 354 O ATOM 3726 N PRO A 511 -24.323 13.499 84.418 1.00 12.54 N ANISOU 3726 N PRO A 511 1369 1574 1822 -20 -70 313 N ATOM 3727 CA PRO A 511 -23.394 14.620 84.634 1.00 12.32 C ANISOU 3727 CA PRO A 511 1334 1546 1802 -31 -85 312 C ATOM 3728 C PRO A 511 -22.028 14.097 85.081 1.00 17.97 C ANISOU 3728 C PRO A 511 2027 2260 2541 -32 -108 325 C ATOM 3729 O PRO A 511 -21.967 13.192 85.916 1.00 18.33 O ANISOU 3729 O PRO A 511 2076 2306 2582 -29 -124 335 O ATOM 3730 CB PRO A 511 -24.076 15.441 85.745 1.00 13.74 C ANISOU 3730 CB PRO A 511 1540 1727 1952 -41 -96 305 C ATOM 3731 CG PRO A 511 -25.476 14.922 85.817 1.00 18.11 C ANISOU 3731 CG PRO A 511 2114 2284 2485 -34 -80 301 C ATOM 3732 CD PRO A 511 -25.425 13.510 85.396 1.00 13.76 C ANISOU 3732 CD PRO A 511 1550 1731 1946 -23 -73 310 C ATOM 3733 N THR A 512 -20.931 14.583 84.447 1.00 14.92 N ANISOU 3733 N THR A 512 1616 1872 2181 -36 -108 326 N ATOM 3734 CA THR A 512 -19.570 14.088 84.749 1.00 15.72 C ANISOU 3734 CA THR A 512 1689 1973 2311 -36 -128 339 C ATOM 3735 C THR A 512 -19.152 14.384 86.198 1.00 21.11 C ANISOU 3735 C THR A 512 2380 2659 2982 -48 -166 345 C ATOM 3736 O THR A 512 -18.239 13.739 86.715 1.00 21.53 O ANISOU 3736 O THR A 512 2415 2713 3053 -46 -189 358 O ATOM 3737 CB THR A 512 -18.543 14.637 83.735 1.00 24.68 C ANISOU 3737 CB THR A 512 2794 3106 3476 -39 -117 338 C ATOM 3738 OG1 THR A 512 -18.533 16.058 83.803 1.00 28.48 O ANISOU 3738 OG1 THR A 512 3284 3587 3949 -55 -120 330 O ATOM 3739 CG2 THR A 512 -18.826 14.180 82.310 1.00 22.88 C ANISOU 3739 CG2 THR A 512 2558 2876 3259 -26 -82 334 C ATOM 3740 N LYS A 513 -19.837 15.347 86.863 1.00 17.68 N ANISOU 3740 N LYS A 513 1974 2226 2517 -61 -172 334 N ATOM 3741 CA LYS A 513 -19.533 15.682 88.256 1.00 17.70 C ANISOU 3741 CA LYS A 513 1990 2232 2503 -74 -206 337 C ATOM 3742 C LYS A 513 -19.952 14.545 89.210 1.00 22.26 C ANISOU 3742 C LYS A 513 2584 2813 3062 -67 -220 348 C ATOM 3743 O LYS A 513 -19.454 14.469 90.332 1.00 22.33 O ANISOU 3743 O LYS A 513 2598 2825 3062 -76 -252 356 O ATOM 3744 CB LYS A 513 -20.186 17.038 88.662 1.00 19.72 C ANISOU 3744 CB LYS A 513 2275 2487 2732 -89 -205 320 C ATOM 3745 CG LYS A 513 -21.723 17.016 88.732 1.00 23.47 C ANISOU 3745 CG LYS A 513 2781 2962 3175 -82 -182 310 C ATOM 3746 CD LYS A 513 -22.223 16.800 90.174 1.00 27.39 C ANISOU 3746 CD LYS A 513 3308 3463 3637 -88 -200 310 C ATOM 3747 CE LYS A 513 -23.726 16.938 90.296 1.00 30.07 C ANISOU 3747 CE LYS A 513 3675 3802 3946 -83 -176 299 C ATOM 3748 NZ LYS A 513 -24.445 15.933 89.469 1.00 35.13 N ANISOU 3748 NZ LYS A 513 4308 4444 4595 -67 -151 304 N ATOM 3749 N GLU A 514 -20.824 13.621 88.726 1.00 18.80 N ANISOU 3749 N GLU A 514 2152 2372 2620 -52 -196 349 N ATOM 3750 CA GLU A 514 -21.254 12.457 89.510 1.00 18.66 C ANISOU 3750 CA GLU A 514 2148 2354 2587 -45 -205 362 C ATOM 3751 C GLU A 514 -20.117 11.460 89.693 1.00 24.66 C ANISOU 3751 C GLU A 514 2883 3112 3376 -37 -227 381 C ATOM 3752 O GLU A 514 -20.067 10.770 90.706 1.00 24.25 O ANISOU 3752 O GLU A 514 2842 3061 3311 -37 -249 395 O ATOM 3753 CB GLU A 514 -22.470 11.770 88.853 1.00 19.21 C ANISOU 3753 CB GLU A 514 2229 2422 2649 -34 -172 357 C ATOM 3754 CG GLU A 514 -23.776 12.519 89.057 1.00 25.14 C ANISOU 3754 CG GLU A 514 3009 3177 3367 -40 -156 342 C ATOM 3755 CD GLU A 514 -24.261 12.547 90.494 1.00 41.51 C ANISOU 3755 CD GLU A 514 5111 5254 5405 -49 -172 344 C ATOM 3756 OE1 GLU A 514 -24.491 11.457 91.066 1.00 29.18 O ANISOU 3756 OE1 GLU A 514 3559 3693 3836 -45 -178 357 O ATOM 3757 OE2 GLU A 514 -24.446 13.660 91.036 1.00 38.49 O ANISOU 3757 OE2 GLU A 514 4746 4875 5003 -61 -178 332 O ATOM 3758 N SER A 515 -19.183 11.403 88.726 1.00 22.50 N ANISOU 3758 N SER A 515 2574 2835 3139 -30 -220 383 N ATOM 3759 CA SER A 515 -18.033 10.501 88.813 1.00 23.28 C ANISOU 3759 CA SER A 515 2644 2930 3271 -20 -239 401 C ATOM 3760 C SER A 515 -16.961 11.047 89.775 1.00 28.44 C ANISOU 3760 C SER A 515 3286 3589 3929 -33 -280 410 C ATOM 3761 O SER A 515 -16.032 10.323 90.138 1.00 27.60 O ANISOU 3761 O SER A 515 3158 3483 3847 -26 -305 428 O ATOM 3762 CB SER A 515 -17.428 10.271 87.429 1.00 27.27 C ANISOU 3762 CB SER A 515 3116 3431 3816 -8 -213 399 C ATOM 3763 OG SER A 515 -16.973 11.485 86.854 1.00 35.85 O ANISOU 3763 OG SER A 515 4188 4521 4912 -20 -207 387 O ATOM 3764 N LEU A 516 -17.101 12.322 90.197 1.00 26.63 N ANISOU 3764 N LEU A 516 3073 3367 3678 -53 -289 397 N ATOM 3765 CA LEU A 516 -16.096 12.977 91.032 1.00 27.27 C ANISOU 3765 CA LEU A 516 3144 3453 3762 -70 -328 402 C ATOM 3766 C LEU A 516 -16.554 13.133 92.489 1.00 31.16 C ANISOU 3766 C LEU A 516 3674 3952 4212 -83 -357 404 C ATOM 3767 O LEU A 516 -15.790 12.826 93.405 1.00 31.50 O ANISOU 3767 O LEU A 516 3713 4000 4257 -87 -396 419 O ATOM 3768 CB LEU A 516 -15.713 14.351 90.436 1.00 27.68 C ANISOU 3768 CB LEU A 516 3185 3506 3826 -85 -320 387 C ATOM 3769 CG LEU A 516 -15.122 14.322 89.008 1.00 32.90 C ANISOU 3769 CG LEU A 516 3809 4164 4529 -76 -292 386 C ATOM 3770 CD1 LEU A 516 -15.144 15.693 88.385 1.00 33.02 C ANISOU 3770 CD1 LEU A 516 3825 4177 4545 -91 -276 369 C ATOM 3771 CD2 LEU A 516 -13.703 13.752 89.007 1.00 36.30 C ANISOU 3771 CD2 LEU A 516 4195 4596 5002 -70 -315 403 C ATOM 3772 N ILE A 517 -17.784 13.646 92.708 1.00 26.52 N ANISOU 3772 N ILE A 517 3125 3365 3586 -89 -338 388 N ATOM 3773 CA ILE A 517 -18.279 13.900 94.075 1.00 25.99 C ANISOU 3773 CA ILE A 517 3097 3304 3475 -102 -360 386 C ATOM 3774 C ILE A 517 -19.296 12.835 94.548 1.00 29.80 C ANISOU 3774 C ILE A 517 3606 3786 3931 -91 -349 395 C ATOM 3775 O ILE A 517 -19.732 12.870 95.704 1.00 29.78 O ANISOU 3775 O ILE A 517 3637 3789 3890 -101 -365 396 O ATOM 3776 CB ILE A 517 -18.826 15.356 94.231 1.00 28.46 C ANISOU 3776 CB ILE A 517 3435 3617 3762 -120 -351 362 C ATOM 3777 CG1 ILE A 517 -20.100 15.577 93.377 1.00 28.26 C ANISOU 3777 CG1 ILE A 517 3423 3587 3728 -110 -305 346 C ATOM 3778 CG2 ILE A 517 -17.733 16.392 93.905 1.00 28.86 C ANISOU 3778 CG2 ILE A 517 3461 3666 3838 -134 -366 355 C ATOM 3779 CD1 ILE A 517 -20.852 16.905 93.684 1.00 33.50 C ANISOU 3779 CD1 ILE A 517 4118 4249 4362 -123 -294 323 C ATOM 3780 N ASN A 518 -19.642 11.877 93.665 1.00 25.18 N ANISOU 3780 N ASN A 518 3007 3194 3367 -72 -322 402 N ATOM 3781 CA ASN A 518 -20.569 10.790 94.001 1.00 24.19 C ANISOU 3781 CA ASN A 518 2902 3066 3221 -63 -310 411 C ATOM 3782 C ASN A 518 -20.090 9.479 93.324 1.00 26.81 C ANISOU 3782 C ASN A 518 3206 3389 3590 -43 -306 428 C ATOM 3783 O ASN A 518 -20.900 8.731 92.761 1.00 26.17 O ANISOU 3783 O ASN A 518 3130 3301 3511 -31 -277 428 O ATOM 3784 CB ASN A 518 -22.006 11.153 93.545 1.00 22.97 C ANISOU 3784 CB ASN A 518 2770 2911 3045 -62 -271 392 C ATOM 3785 CG ASN A 518 -23.096 10.337 94.219 1.00 33.21 C ANISOU 3785 CG ASN A 518 4097 4209 4312 -60 -261 399 C ATOM 3786 OD1 ASN A 518 -22.894 9.735 95.284 1.00 28.58 O ANISOU 3786 OD1 ASN A 518 3526 3625 3708 -64 -285 415 O ATOM 3787 ND2 ASN A 518 -24.305 10.389 93.665 1.00 12.56 N ANISOU 3787 ND2 ASN A 518 1493 1593 1687 -56 -225 385 N ATOM 3788 N ALA A 519 -18.748 9.231 93.356 1.00 22.32 N ANISOU 3788 N ALA A 519 2607 2819 3054 -39 -334 443 N ATOM 3789 CA ALA A 519 -18.092 8.133 92.621 1.00 21.59 C ANISOU 3789 CA ALA A 519 2482 2717 3004 -18 -329 457 C ATOM 3790 C ALA A 519 -18.701 6.749 92.897 1.00 23.97 C ANISOU 3790 C ALA A 519 2800 3009 3299 -5 -323 473 C ATOM 3791 O ALA A 519 -18.985 6.012 91.953 1.00 23.35 O ANISOU 3791 O ALA A 519 2711 2919 3242 10 -294 471 O ATOM 3792 CB ALA A 519 -16.600 8.120 92.920 1.00 22.70 C ANISOU 3792 CB ALA A 519 2590 2860 3176 -18 -366 473 C ATOM 3793 N THR A 520 -18.854 6.376 94.189 1.00 20.20 N ANISOU 3793 N THR A 520 2349 2534 2793 -12 -351 489 N ATOM 3794 CA THR A 520 -19.383 5.052 94.567 1.00 19.86 C ANISOU 3794 CA THR A 520 2324 2481 2743 -1 -348 507 C ATOM 3795 C THR A 520 -20.737 4.770 93.895 1.00 23.02 C ANISOU 3795 C THR A 520 2741 2875 3130 1 -304 493 C ATOM 3796 O THR A 520 -20.904 3.724 93.256 1.00 22.05 O ANISOU 3796 O THR A 520 2609 2738 3029 16 -286 498 O ATOM 3797 CB THR A 520 -19.457 4.921 96.105 1.00 26.91 C ANISOU 3797 CB THR A 520 3248 3380 3596 -13 -382 525 C ATOM 3798 OG1 THR A 520 -18.144 5.067 96.646 1.00 24.17 O ANISOU 3798 OG1 THR A 520 2880 3037 3265 -14 -427 541 O ATOM 3799 CG2 THR A 520 -20.061 3.581 96.554 1.00 24.96 C ANISOU 3799 CG2 THR A 520 3023 3122 3340 -5 -379 546 C ATOM 3800 N GLU A 521 -21.682 5.714 94.005 1.00 19.75 N ANISOU 3800 N GLU A 521 2350 2472 2683 -13 -287 473 N ATOM 3801 CA GLU A 521 -23.016 5.548 93.428 1.00 19.45 C ANISOU 3801 CA GLU A 521 2327 2431 2632 -13 -248 458 C ATOM 3802 C GLU A 521 -23.005 5.675 91.895 1.00 22.90 C ANISOU 3802 C GLU A 521 2737 2863 3100 -2 -218 442 C ATOM 3803 O GLU A 521 -23.797 5.014 91.218 1.00 22.05 O ANISOU 3803 O GLU A 521 2633 2748 2997 4 -191 438 O ATOM 3804 CB GLU A 521 -24.009 6.539 94.056 1.00 20.72 C ANISOU 3804 CB GLU A 521 2519 2606 2750 -29 -239 443 C ATOM 3805 CG GLU A 521 -24.266 6.287 95.540 1.00 32.73 C ANISOU 3805 CG GLU A 521 4073 4132 4232 -40 -260 458 C ATOM 3806 CD GLU A 521 -24.909 4.946 95.871 1.00 47.84 C ANISOU 3806 CD GLU A 521 6002 6036 6138 -35 -252 476 C ATOM 3807 OE1 GLU A 521 -25.479 4.312 94.951 1.00 29.72 O ANISOU 3807 OE1 GLU A 521 3698 3732 3862 -26 -223 471 O ATOM 3808 OE2 GLU A 521 -24.906 4.568 97.065 1.00 42.21 O ANISOU 3808 OE2 GLU A 521 5314 5325 5398 -43 -273 493 O ATOM 3809 N TYR A 522 -22.079 6.493 91.346 1.00 19.24 N ANISOU 3809 N TYR A 522 2248 2403 2658 -2 -225 434 N ATOM 3810 CA TYR A 522 -21.942 6.653 89.890 1.00 18.76 C ANISOU 3810 CA TYR A 522 2163 2339 2627 7 -198 421 C ATOM 3811 C TYR A 522 -21.490 5.346 89.236 1.00 22.60 C ANISOU 3811 C TYR A 522 2629 2810 3147 25 -190 431 C ATOM 3812 O TYR A 522 -22.008 4.978 88.179 1.00 21.85 O ANISOU 3812 O TYR A 522 2531 2709 3063 32 -159 420 O ATOM 3813 CB TYR A 522 -20.960 7.799 89.554 1.00 19.41 C ANISOU 3813 CB TYR A 522 2222 2427 2725 1 -207 413 C ATOM 3814 CG TYR A 522 -20.613 7.890 88.082 1.00 20.33 C ANISOU 3814 CG TYR A 522 2312 2540 2874 10 -181 402 C ATOM 3815 CD1 TYR A 522 -21.415 8.608 87.200 1.00 21.65 C ANISOU 3815 CD1 TYR A 522 2485 2709 3030 6 -152 383 C ATOM 3816 CD2 TYR A 522 -19.469 7.279 87.574 1.00 21.22 C ANISOU 3816 CD2 TYR A 522 2392 2645 3026 23 -185 412 C ATOM 3817 CE1 TYR A 522 -21.097 8.703 85.846 1.00 22.19 C ANISOU 3817 CE1 TYR A 522 2532 2775 3123 13 -128 374 C ATOM 3818 CE2 TYR A 522 -19.148 7.354 86.221 1.00 22.03 C ANISOU 3818 CE2 TYR A 522 2471 2744 3154 31 -158 401 C ATOM 3819 CZ TYR A 522 -19.958 8.075 85.360 1.00 29.50 C ANISOU 3819 CZ TYR A 522 3427 3694 4086 25 -130 383 C ATOM 3820 OH TYR A 522 -19.631 8.167 84.027 1.00 30.72 O ANISOU 3820 OH TYR A 522 3562 3846 4262 32 -103 373 O ATOM 3821 N GLU A 523 -20.515 4.642 89.862 1.00 19.74 N ANISOU 3821 N GLU A 523 2255 2441 2803 32 -218 453 N ATOM 3822 CA GLU A 523 -20.031 3.351 89.350 1.00 20.41 C ANISOU 3822 CA GLU A 523 2322 2510 2924 52 -212 464 C ATOM 3823 C GLU A 523 -21.134 2.288 89.412 1.00 24.70 C ANISOU 3823 C GLU A 523 2891 3042 3453 55 -195 468 C ATOM 3824 O GLU A 523 -21.209 1.427 88.531 1.00 24.74 O ANISOU 3824 O GLU A 523 2888 3033 3482 68 -173 464 O ATOM 3825 CB GLU A 523 -18.776 2.884 90.121 1.00 22.34 C ANISOU 3825 CB GLU A 523 2547 2749 3190 60 -249 489 C ATOM 3826 CG GLU A 523 -17.554 3.776 89.904 1.00 34.69 C ANISOU 3826 CG GLU A 523 4078 4323 4779 58 -265 486 C ATOM 3827 CD GLU A 523 -17.024 3.816 88.478 1.00 59.72 C ANISOU 3827 CD GLU A 523 7215 7488 7987 70 -236 473 C ATOM 3828 OE1 GLU A 523 -17.121 2.783 87.775 1.00 53.53 O ANISOU 3828 OE1 GLU A 523 6425 6689 7224 87 -214 474 O ATOM 3829 OE2 GLU A 523 -16.435 4.853 88.095 1.00 57.39 O ANISOU 3829 OE2 GLU A 523 6900 7203 7701 62 -236 463 O ATOM 3830 N LYS A 524 -22.016 2.367 90.453 1.00 21.36 N ANISOU 3830 N LYS A 524 2501 2625 2991 42 -203 473 N ATOM 3831 CA ALYS A 524 -23.158 1.456 90.574 0.50 21.06 C ANISOU 3831 CA ALYS A 524 2488 2578 2936 41 -185 476 C ATOM 3832 CA BLYS A 524 -23.161 1.462 90.591 0.50 21.06 C ANISOU 3832 CA BLYS A 524 2489 2578 2936 41 -186 476 C ATOM 3833 C LYS A 524 -24.135 1.661 89.415 1.00 24.11 C ANISOU 3833 C LYS A 524 2875 2965 3320 39 -147 451 C ATOM 3834 O LYS A 524 -24.619 0.689 88.838 1.00 24.46 O ANISOU 3834 O LYS A 524 2922 2995 3376 46 -128 450 O ATOM 3835 CB ALYS A 524 -23.873 1.650 91.925 0.50 23.83 C ANISOU 3835 CB ALYS A 524 2872 2938 3243 25 -200 485 C ATOM 3836 CB BLYS A 524 -23.880 1.710 91.939 0.50 23.82 C ANISOU 3836 CB BLYS A 524 2872 2938 3242 25 -200 484 C ATOM 3837 CG ALYS A 524 -23.069 1.147 93.119 0.50 39.38 C ANISOU 3837 CG ALYS A 524 4847 4903 5210 27 -238 513 C ATOM 3838 CG BLYS A 524 -25.062 0.770 92.193 0.50 38.96 C ANISOU 3838 CG BLYS A 524 4815 4846 5141 21 -182 489 C ATOM 3839 CD ALYS A 524 -23.804 1.392 94.434 0.50 49.35 C ANISOU 3839 CD ALYS A 524 6147 6177 6425 10 -249 520 C ATOM 3840 CD BLYS A 524 -25.851 1.159 93.466 0.50 49.26 C ANISOU 3840 CD BLYS A 524 6153 6164 6399 3 -189 494 C ATOM 3841 CE ALYS A 524 -23.026 0.889 95.630 0.50 60.92 C ANISOU 3841 CE ALYS A 524 7622 7640 7884 10 -289 550 C ATOM 3842 CE BLYS A 524 -25.118 0.805 94.747 0.50 62.54 C ANISOU 3842 CE BLYS A 524 7848 7845 8069 2 -226 522 C ATOM 3843 NZ ALYS A 524 -22.906 -0.595 95.631 0.50 71.68 N ANISOU 3843 NZ ALYS A 524 8985 8982 9269 24 -291 573 N ATOM 3844 NZ BLYS A 524 -25.003 -0.669 94.932 0.50 72.51 N ANISOU 3844 NZ BLYS A 524 9116 9087 9348 12 -230 546 N ATOM 3845 N GLY A 525 -24.371 2.924 89.053 1.00 18.99 N ANISOU 3845 N GLY A 525 2225 2332 2660 30 -139 433 N ATOM 3846 CA GLY A 525 -25.231 3.272 87.930 1.00 18.19 C ANISOU 3846 CA GLY A 525 2123 2234 2556 29 -107 411 C ATOM 3847 C GLY A 525 -24.628 2.868 86.603 1.00 20.69 C ANISOU 3847 C GLY A 525 2414 2541 2907 42 -91 403 C ATOM 3848 O GLY A 525 -25.334 2.378 85.720 1.00 19.19 O ANISOU 3848 O GLY A 525 2226 2344 2720 45 -66 392 O ATOM 3849 N LYS A 526 -23.290 3.012 86.476 1.00 17.85 N ANISOU 3849 N LYS A 526 2029 2179 2575 51 -105 410 N ATOM 3850 CA LYS A 526 -22.558 2.582 85.283 1.00 17.29 C ANISOU 3850 CA LYS A 526 1933 2098 2539 65 -89 404 C ATOM 3851 C LYS A 526 -22.637 1.054 85.133 1.00 20.44 C ANISOU 3851 C LYS A 526 2335 2476 2956 78 -81 413 C ATOM 3852 O LYS A 526 -22.880 0.560 84.041 1.00 19.93 O ANISOU 3852 O LYS A 526 2267 2403 2904 84 -55 400 O ATOM 3853 CB LYS A 526 -21.087 3.044 85.358 1.00 19.50 C ANISOU 3853 CB LYS A 526 2184 2381 2846 70 -107 412 C ATOM 3854 CG LYS A 526 -20.291 2.771 84.089 1.00 28.89 C ANISOU 3854 CG LYS A 526 3344 3562 4071 84 -86 404 C ATOM 3855 CD LYS A 526 -18.861 3.290 84.205 1.00 38.50 C ANISOU 3855 CD LYS A 526 4529 4783 5316 88 -104 412 C ATOM 3856 N SER A 527 -22.506 0.313 86.257 1.00 16.52 N ANISOU 3856 N SER A 527 1849 1971 2458 80 -104 434 N ATOM 3857 CA SER A 527 -22.594 -1.151 86.240 1.00 16.41 C ANISOU 3857 CA SER A 527 1841 1934 2461 92 -99 445 C ATOM 3858 C SER A 527 -23.998 -1.616 85.840 1.00 18.85 C ANISOU 3858 C SER A 527 2174 2239 2750 83 -74 432 C ATOM 3859 O SER A 527 -24.135 -2.581 85.083 1.00 18.72 O ANISOU 3859 O SER A 527 2156 2203 2752 92 -55 427 O ATOM 3860 CB SER A 527 -22.217 -1.725 87.600 1.00 20.46 C ANISOU 3860 CB SER A 527 2362 2440 2971 94 -132 473 C ATOM 3861 OG SER A 527 -20.887 -1.383 87.947 1.00 28.99 O ANISOU 3861 OG SER A 527 3417 3524 4073 102 -158 485 O HETATM 3862 N MSE A 528 -25.048 -0.909 86.328 1.00 13.27 N ANISOU 3862 N MSE A 528 1487 1548 2007 65 -73 427 N HETATM 3863 CA MSE A 528 -26.439 -1.217 85.972 1.00 11.68 C ANISOU 3863 CA MSE A 528 1305 1347 1787 55 -50 415 C HETATM 3864 C MSE A 528 -26.685 -1.012 84.478 1.00 16.87 C ANISOU 3864 C MSE A 528 1951 2004 2454 57 -23 391 C HETATM 3865 O MSE A 528 -27.369 -1.824 83.852 1.00 16.03 O ANISOU 3865 O MSE A 528 1852 1886 2351 56 -5 382 O HETATM 3866 CB MSE A 528 -27.411 -0.365 86.796 1.00 12.95 C ANISOU 3866 CB MSE A 528 1485 1526 1909 38 -54 413 C HETATM 3867 CG MSE A 528 -27.495 -0.788 88.259 1.00 18.81 C ANISOU 3867 CG MSE A 528 2247 2266 2634 32 -75 436 C HETATM 3868 SE MSE A 528 -28.368 0.548 89.354 0.75 25.44 SE ANISOU 3868 SE MSE A 528 3108 3132 3425 12 -80 432 SE HETATM 3869 CE MSE A 528 -28.376 -0.394 91.026 1.00 22.10 C ANISOU 3869 CE MSE A 528 2713 2702 2984 7 -103 463 C ATOM 3870 N LEU A 529 -26.102 0.066 83.894 1.00 14.93 N ANISOU 3870 N LEU A 529 1688 1772 2213 59 -22 380 N ATOM 3871 CA LEU A 529 -26.207 0.331 82.450 1.00 14.75 C ANISOU 3871 CA LEU A 529 1656 1752 2198 62 3 359 C ATOM 3872 C LEU A 529 -25.588 -0.793 81.644 1.00 18.72 C ANISOU 3872 C LEU A 529 2148 2233 2732 76 16 356 C ATOM 3873 O LEU A 529 -26.158 -1.218 80.639 1.00 18.41 O ANISOU 3873 O LEU A 529 2113 2188 2692 76 38 341 O ATOM 3874 CB LEU A 529 -25.525 1.664 82.090 1.00 14.66 C ANISOU 3874 CB LEU A 529 1627 1756 2187 61 1 352 C ATOM 3875 CG LEU A 529 -26.310 2.932 82.395 1.00 19.06 C ANISOU 3875 CG LEU A 529 2196 2333 2714 47 -2 345 C ATOM 3876 CD1 LEU A 529 -25.441 4.145 82.232 1.00 18.81 C ANISOU 3876 CD1 LEU A 529 2147 2311 2687 47 -9 343 C ATOM 3877 CD2 LEU A 529 -27.540 3.047 81.498 1.00 21.48 C ANISOU 3877 CD2 LEU A 529 2513 2645 3005 41 20 328 C ATOM 3878 N GLY A 530 -24.403 -1.243 82.070 1.00 16.15 N ANISOU 3878 N GLY A 530 1808 1897 2433 90 1 372 N ATOM 3879 CA GLY A 530 -23.663 -2.293 81.381 1.00 16.67 C ANISOU 3879 CA GLY A 530 1861 1941 2533 107 14 370 C ATOM 3880 C GLY A 530 -23.138 -1.858 80.028 1.00 20.91 C ANISOU 3880 C GLY A 530 2380 2482 3084 114 37 351 C ATOM 3881 O GLY A 530 -23.117 -0.662 79.716 1.00 19.73 O ANISOU 3881 O GLY A 530 2224 2352 2921 105 39 343 O ATOM 3882 N GLY A 531 -22.720 -2.832 79.223 1.00 19.26 N ANISOU 3882 N GLY A 531 2164 2253 2901 128 56 344 N ATOM 3883 CA GLY A 531 -22.211 -2.582 77.879 1.00 19.72 C ANISOU 3883 CA GLY A 531 2208 2312 2971 134 82 325 C ATOM 3884 C GLY A 531 -20.965 -1.723 77.855 1.00 24.25 C ANISOU 3884 C GLY A 531 2752 2898 3564 141 76 330 C ATOM 3885 O GLY A 531 -20.004 -1.995 78.583 1.00 24.31 O ANISOU 3885 O GLY A 531 2741 2899 3597 153 58 348 O ATOM 3886 N LYS A 532 -20.981 -0.652 77.022 1.00 20.84 N ANISOU 3886 N LYS A 532 2316 2485 3120 132 91 316 N ATOM 3887 CA ALYS A 532 -19.826 0.240 76.881 0.50 20.83 C ANISOU 3887 CA ALYS A 532 2285 2494 3135 135 89 320 C ATOM 3888 CA BLYS A 532 -19.834 0.244 76.867 0.50 20.76 C ANISOU 3888 CA BLYS A 532 2276 2485 3126 135 90 320 C ATOM 3889 C LYS A 532 -19.755 1.289 78.000 1.00 24.45 C ANISOU 3889 C LYS A 532 2741 2970 3581 123 58 335 C ATOM 3890 O LYS A 532 -18.741 1.968 78.144 1.00 25.43 O ANISOU 3890 O LYS A 532 2840 3101 3721 124 50 342 O ATOM 3891 CB ALYS A 532 -19.814 0.909 75.500 0.50 23.47 C ANISOU 3891 CB ALYS A 532 2617 2839 3462 131 120 301 C ATOM 3892 CB BLYS A 532 -19.865 0.931 75.491 0.50 23.25 C ANISOU 3892 CB BLYS A 532 2590 2812 3433 130 120 300 C ATOM 3893 CG ALYS A 532 -19.431 -0.040 74.369 0.50 38.14 C ANISOU 3893 CG ALYS A 532 4471 4681 5341 145 152 286 C ATOM 3894 CG BLYS A 532 -19.686 -0.045 74.318 0.50 35.95 C ANISOU 3894 CG BLYS A 532 4198 4404 5056 143 152 284 C ATOM 3895 CD ALYS A 532 -19.326 0.689 73.032 0.50 46.95 C ANISOU 3895 CD ALYS A 532 5584 5809 6447 140 181 269 C ATOM 3896 CD BLYS A 532 -19.848 0.651 72.949 0.50 43.69 C ANISOU 3896 CD BLYS A 532 5184 5396 6019 135 181 265 C ATOM 3897 CE ALYS A 532 -18.807 -0.209 71.931 0.50 55.52 C ANISOU 3897 CE ALYS A 532 6664 6879 7552 154 215 254 C ATOM 3898 CE BLYS A 532 -21.274 0.589 72.417 0.50 50.81 C ANISOU 3898 CE BLYS A 532 6118 6303 6885 122 189 250 C ATOM 3899 NZ ALYS A 532 -17.399 -0.633 72.177 0.50 63.04 N ANISOU 3899 NZ ALYS A 532 7582 7820 8550 174 217 264 N ATOM 3900 NZ BLYS A 532 -22.211 1.421 73.218 0.50 56.30 N ANISOU 3900 NZ BLYS A 532 6828 7013 7552 106 164 259 N ATOM 3901 N GLY A 533 -20.814 1.385 78.801 1.00 19.22 N ANISOU 3901 N GLY A 533 2103 2311 2888 112 42 339 N ATOM 3902 CA GLY A 533 -20.821 2.275 79.957 1.00 17.88 C ANISOU 3902 CA GLY A 533 1936 2155 2702 100 13 352 C ATOM 3903 C GLY A 533 -21.692 3.504 79.826 1.00 17.61 C ANISOU 3903 C GLY A 533 1917 2139 2635 83 16 341 C ATOM 3904 O GLY A 533 -22.789 3.442 79.262 1.00 16.44 O ANISOU 3904 O GLY A 533 1788 1992 2466 78 33 329 O ATOM 3905 N ASP A 534 -21.233 4.627 80.421 1.00 11.92 N ANISOU 3905 N ASP A 534 1189 1430 1910 74 -2 347 N ATOM 3906 CA ASP A 534 -21.987 5.878 80.472 1.00 10.84 C ANISOU 3906 CA ASP A 534 1066 1308 1743 59 -3 338 C ATOM 3907 C ASP A 534 -21.794 6.700 79.182 1.00 14.55 C ANISOU 3907 C ASP A 534 1528 1785 2217 56 21 325 C ATOM 3908 O ASP A 534 -21.124 7.740 79.195 1.00 13.26 O ANISOU 3908 O ASP A 534 1351 1628 2059 50 15 326 O ATOM 3909 CB ASP A 534 -21.581 6.698 81.720 1.00 12.43 C ANISOU 3909 CB ASP A 534 1268 1518 1937 49 -33 349 C ATOM 3910 CG ASP A 534 -22.336 8.012 81.896 1.00 18.80 C ANISOU 3910 CG ASP A 534 2092 2337 2716 34 -34 340 C ATOM 3911 OD1 ASP A 534 -23.453 8.140 81.332 1.00 18.95 O ANISOU 3911 OD1 ASP A 534 2127 2358 2714 32 -16 329 O ATOM 3912 OD2 ASP A 534 -21.854 8.873 82.659 1.00 21.93 O ANISOU 3912 OD2 ASP A 534 2486 2739 3108 25 -55 345 O ATOM 3913 N ILE A 535 -22.350 6.207 78.066 1.00 11.10 N ANISOU 3913 N ILE A 535 1097 1344 1776 61 47 313 N ATOM 3914 CA ILE A 535 -22.332 6.925 76.791 1.00 10.58 C ANISOU 3914 CA ILE A 535 1028 1284 1707 58 70 301 C ATOM 3915 C ILE A 535 -23.732 6.952 76.189 1.00 14.88 C ANISOU 3915 C ILE A 535 1597 1833 2223 53 83 289 C ATOM 3916 O ILE A 535 -24.649 6.315 76.730 1.00 14.09 O ANISOU 3916 O ILE A 535 1513 1731 2111 52 76 289 O ATOM 3917 CB ILE A 535 -21.265 6.345 75.797 1.00 13.29 C ANISOU 3917 CB ILE A 535 1349 1620 2079 69 92 297 C ATOM 3918 CG1 ILE A 535 -21.509 4.846 75.513 1.00 13.23 C ANISOU 3918 CG1 ILE A 535 1347 1597 2080 81 103 293 C ATOM 3919 CG2 ILE A 535 -19.823 6.604 76.307 1.00 13.93 C ANISOU 3919 CG2 ILE A 535 1401 1701 2192 73 78 310 C ATOM 3920 CD1 ILE A 535 -20.626 4.285 74.417 1.00 14.71 C ANISOU 3920 CD1 ILE A 535 1518 1777 2293 93 130 285 C ATOM 3921 N VAL A 536 -23.918 7.711 75.096 1.00 11.28 N ANISOU 3921 N VAL A 536 1143 1385 1757 48 101 279 N ATOM 3922 CA VAL A 536 -25.247 7.907 74.494 1.00 11.55 C ANISOU 3922 CA VAL A 536 1198 1425 1764 43 110 269 C ATOM 3923 C VAL A 536 -25.776 6.661 73.761 1.00 16.00 C ANISOU 3923 C VAL A 536 1771 1983 2327 48 125 259 C ATOM 3924 O VAL A 536 -26.964 6.603 73.445 1.00 16.27 O ANISOU 3924 O VAL A 536 1821 2020 2339 42 127 252 O ATOM 3925 CB VAL A 536 -25.292 9.163 73.581 1.00 15.33 C ANISOU 3925 CB VAL A 536 1679 1914 2231 36 120 265 C ATOM 3926 CG1 VAL A 536 -25.035 10.425 74.380 1.00 14.96 C ANISOU 3926 CG1 VAL A 536 1630 1873 2183 29 104 273 C ATOM 3927 CG2 VAL A 536 -24.303 9.039 72.421 1.00 15.53 C ANISOU 3927 CG2 VAL A 536 1691 1937 2271 40 143 261 C ATOM 3928 N SER A 537 -24.891 5.700 73.440 1.00 12.13 N ANISOU 3928 N SER A 537 1269 1480 1859 58 136 258 N ATOM 3929 CA SER A 537 -25.275 4.536 72.637 1.00 11.58 C ANISOU 3929 CA SER A 537 1209 1401 1790 62 153 246 C ATOM 3930 C SER A 537 -25.640 3.297 73.491 1.00 14.65 C ANISOU 3930 C SER A 537 1603 1775 2186 66 142 250 C ATOM 3931 O SER A 537 -26.021 2.266 72.937 1.00 13.75 O ANISOU 3931 O SER A 537 1499 1651 2073 68 154 240 O ATOM 3932 CB SER A 537 -24.178 4.191 71.636 1.00 13.86 C ANISOU 3932 CB SER A 537 1484 1683 2099 71 176 239 C ATOM 3933 OG SER A 537 -22.953 3.919 72.294 1.00 18.54 O ANISOU 3933 OG SER A 537 2055 2267 2723 82 170 250 O ATOM 3934 N THR A 538 -25.546 3.408 74.829 1.00 11.11 N ANISOU 3934 N THR A 538 1152 1327 1742 66 119 266 N ATOM 3935 CA THR A 538 -25.887 2.288 75.710 1.00 10.35 C ANISOU 3935 CA THR A 538 1064 1217 1651 68 108 273 C ATOM 3936 C THR A 538 -27.416 2.154 75.857 1.00 13.04 C ANISOU 3936 C THR A 538 1426 1563 1965 56 106 268 C ATOM 3937 O THR A 538 -28.074 3.071 76.353 1.00 11.82 O ANISOU 3937 O THR A 538 1277 1423 1791 47 96 271 O ATOM 3938 CB THR A 538 -25.176 2.432 77.065 1.00 21.08 C ANISOU 3938 CB THR A 538 2413 2575 3022 71 84 292 C ATOM 3939 OG1 THR A 538 -23.776 2.588 76.840 1.00 19.54 O ANISOU 3939 OG1 THR A 538 2194 2377 2854 82 86 296 O ATOM 3940 CG2 THR A 538 -25.425 1.230 77.990 1.00 21.06 C ANISOU 3940 CG2 THR A 538 2420 2558 3026 75 72 303 C ATOM 3941 N PRO A 539 -28.013 1.022 75.387 1.00 10.39 N ANISOU 3941 N PRO A 539 1102 1216 1631 56 117 259 N ATOM 3942 CA PRO A 539 -29.475 0.876 75.492 1.00 10.08 C ANISOU 3942 CA PRO A 539 1079 1182 1569 43 116 254 C ATOM 3943 C PRO A 539 -29.929 0.717 76.936 1.00 13.79 C ANISOU 3943 C PRO A 539 1555 1651 2033 38 98 269 C ATOM 3944 O PRO A 539 -29.260 0.048 77.726 1.00 14.02 O ANISOU 3944 O PRO A 539 1582 1667 2079 45 89 283 O ATOM 3945 CB PRO A 539 -29.771 -0.390 74.660 1.00 12.15 C ANISOU 3945 CB PRO A 539 1351 1428 1839 43 131 241 C ATOM 3946 CG PRO A 539 -28.486 -0.692 73.919 1.00 16.65 C ANISOU 3946 CG PRO A 539 1909 1986 2431 57 145 236 C ATOM 3947 CD PRO A 539 -27.396 -0.156 74.755 1.00 12.29 C ANISOU 3947 CD PRO A 539 1340 1436 1894 66 132 252 C ATOM 3948 N LEU A 540 -31.055 1.348 77.293 1.00 9.02 N ANISOU 3948 N LEU A 540 959 1061 1406 26 93 269 N ATOM 3949 CA LEU A 540 -31.588 1.271 78.647 1.00 8.22 C ANISOU 3949 CA LEU A 540 866 962 1295 20 80 282 C ATOM 3950 C LEU A 540 -32.220 -0.087 78.913 1.00 14.37 C ANISOU 3950 C LEU A 540 1656 1726 2078 15 84 284 C ATOM 3951 O LEU A 540 -32.381 -0.885 77.987 1.00 13.57 O ANISOU 3951 O LEU A 540 1557 1614 1985 15 96 273 O ATOM 3952 CB LEU A 540 -32.609 2.403 78.896 1.00 7.70 C ANISOU 3952 CB LEU A 540 804 917 1206 11 78 279 C ATOM 3953 CG LEU A 540 -32.052 3.844 78.831 1.00 10.84 C ANISOU 3953 CG LEU A 540 1193 1327 1598 15 73 278 C ATOM 3954 CD1 LEU A 540 -33.123 4.853 79.175 1.00 10.21 C ANISOU 3954 CD1 LEU A 540 1119 1263 1496 8 72 275 C ATOM 3955 CD2 LEU A 540 -30.852 4.015 79.761 1.00 12.85 C ANISOU 3955 CD2 LEU A 540 1442 1576 1862 21 59 292 C ATOM 3956 N TRP A 541 -32.559 -0.367 80.197 1.00 13.16 N ANISOU 3956 N TRP A 541 1512 1570 1918 10 73 300 N ATOM 3957 CA TRP A 541 -33.129 -1.659 80.617 1.00 12.84 C ANISOU 3957 CA TRP A 541 1484 1514 1882 3 76 306 C ATOM 3958 C TRP A 541 -34.313 -2.100 79.731 1.00 16.16 C ANISOU 3958 C TRP A 541 1908 1934 2296 -9 90 290 C ATOM 3959 O TRP A 541 -34.307 -3.221 79.215 1.00 15.55 O ANISOU 3959 O TRP A 541 1836 1839 2234 -10 97 285 O ATOM 3960 CB TRP A 541 -33.537 -1.610 82.099 1.00 11.67 C ANISOU 3960 CB TRP A 541 1345 1369 1718 -4 64 324 C ATOM 3961 CG TRP A 541 -34.276 -2.827 82.572 1.00 13.15 C ANISOU 3961 CG TRP A 541 1547 1543 1907 -15 69 331 C ATOM 3962 CD1 TRP A 541 -33.755 -4.071 82.789 1.00 16.24 C ANISOU 3962 CD1 TRP A 541 1945 1909 2318 -10 66 343 C ATOM 3963 CD2 TRP A 541 -35.637 -2.880 83.011 1.00 13.30 C ANISOU 3963 CD2 TRP A 541 1575 1571 1909 -32 76 331 C ATOM 3964 NE1 TRP A 541 -34.727 -4.911 83.277 1.00 15.84 N ANISOU 3964 NE1 TRP A 541 1909 1849 2261 -24 72 349 N ATOM 3965 CE2 TRP A 541 -35.893 -4.205 83.425 1.00 17.56 C ANISOU 3965 CE2 TRP A 541 2127 2089 2457 -39 78 342 C ATOM 3966 CE3 TRP A 541 -36.680 -1.939 83.070 1.00 14.64 C ANISOU 3966 CE3 TRP A 541 1742 1764 2058 -41 82 323 C ATOM 3967 CZ2 TRP A 541 -37.157 -4.620 83.867 1.00 17.22 C ANISOU 3967 CZ2 TRP A 541 2092 2048 2402 -57 87 345 C ATOM 3968 CZ3 TRP A 541 -37.920 -2.344 83.545 1.00 16.42 C ANISOU 3968 CZ3 TRP A 541 1974 1992 2272 -57 90 326 C ATOM 3969 CH2 TRP A 541 -38.153 -3.669 83.923 1.00 17.14 C ANISOU 3969 CH2 TRP A 541 2077 2064 2373 -66 94 336 C ATOM 3970 N TRP A 542 -35.296 -1.202 79.513 1.00 12.86 N ANISOU 3970 N TRP A 542 1488 1538 1860 -18 93 281 N ATOM 3971 CA TRP A 542 -36.482 -1.525 78.702 1.00 12.31 C ANISOU 3971 CA TRP A 542 1420 1472 1784 -30 103 267 C ATOM 3972 C TRP A 542 -36.192 -1.504 77.187 1.00 16.54 C ANISOU 3972 C TRP A 542 1952 2008 2326 -26 111 248 C ATOM 3973 O TRP A 542 -37.060 -1.863 76.392 1.00 16.92 O ANISOU 3973 O TRP A 542 2002 2058 2370 -37 117 235 O ATOM 3974 CB TRP A 542 -37.660 -0.587 79.049 1.00 10.59 C ANISOU 3974 CB TRP A 542 1199 1278 1547 -40 103 265 C ATOM 3975 CG TRP A 542 -37.290 0.869 79.105 1.00 10.99 C ANISOU 3975 CG TRP A 542 1242 1345 1587 -31 98 265 C ATOM 3976 CD1 TRP A 542 -36.961 1.590 80.217 1.00 13.73 C ANISOU 3976 CD1 TRP A 542 1591 1699 1926 -27 90 277 C ATOM 3977 CD2 TRP A 542 -37.268 1.790 78.006 1.00 10.46 C ANISOU 3977 CD2 TRP A 542 1168 1291 1517 -26 100 253 C ATOM 3978 NE1 TRP A 542 -36.726 2.902 79.878 1.00 13.05 N ANISOU 3978 NE1 TRP A 542 1498 1627 1834 -20 87 272 N ATOM 3979 CE2 TRP A 542 -36.896 3.051 78.523 1.00 14.45 C ANISOU 3979 CE2 TRP A 542 1670 1808 2014 -19 94 258 C ATOM 3980 CE3 TRP A 542 -37.513 1.670 76.624 1.00 11.42 C ANISOU 3980 CE3 TRP A 542 1286 1414 1638 -28 106 238 C ATOM 3981 CZ2 TRP A 542 -36.747 4.186 77.704 1.00 13.63 C ANISOU 3981 CZ2 TRP A 542 1559 1715 1905 -14 94 251 C ATOM 3982 CZ3 TRP A 542 -37.372 2.796 75.818 1.00 12.80 C ANISOU 3982 CZ3 TRP A 542 1455 1602 1805 -22 106 232 C ATOM 3983 CH2 TRP A 542 -37.000 4.034 76.359 1.00 13.31 C ANISOU 3983 CH2 TRP A 542 1516 1676 1864 -15 100 239 C ATOM 3984 N ASP A 543 -34.959 -1.117 76.796 1.00 12.41 N ANISOU 3984 N ASP A 543 1422 1481 1811 -12 111 248 N ATOM 3985 CA ASP A 543 -34.573 -1.029 75.383 1.00 11.61 C ANISOU 3985 CA ASP A 543 1318 1380 1713 -7 121 231 C ATOM 3986 C ASP A 543 -33.743 -2.264 74.961 1.00 15.30 C ANISOU 3986 C ASP A 543 1789 1821 2201 0 129 227 C ATOM 3987 O ASP A 543 -32.597 -2.419 75.393 1.00 14.50 O ANISOU 3987 O ASP A 543 1683 1710 2118 14 127 237 O ATOM 3988 CB ASP A 543 -33.783 0.279 75.126 1.00 12.83 C ANISOU 3988 CB ASP A 543 1463 1549 1864 3 119 233 C ATOM 3989 CG ASP A 543 -33.481 0.568 73.659 1.00 17.09 C ANISOU 3989 CG ASP A 543 2000 2092 2400 5 131 217 C ATOM 3990 OD1 ASP A 543 -33.605 -0.363 72.830 1.00 18.43 O ANISOU 3990 OD1 ASP A 543 2177 2251 2574 3 141 204 O ATOM 3991 OD2 ASP A 543 -33.080 1.705 73.353 1.00 16.17 O ANISOU 3991 OD2 ASP A 543 1877 1989 2278 10 130 218 O ATOM 3992 N LYS A 544 -34.329 -3.135 74.126 1.00 11.66 N ANISOU 3992 N LYS A 544 1338 1351 1741 -8 139 212 N ATOM 3993 CA LYS A 544 -33.647 -4.337 73.638 1.00 11.84 C ANISOU 3993 CA LYS A 544 1368 1348 1784 -2 150 204 C ATOM 3994 C LYS A 544 -33.176 -4.139 72.180 1.00 16.96 C ANISOU 3994 C LYS A 544 2016 1999 2430 3 164 184 C ATOM 3995 O LYS A 544 -32.831 -5.115 71.501 1.00 17.75 O ANISOU 3995 O LYS A 544 2124 2078 2542 6 177 170 O ATOM 3996 CB LYS A 544 -34.584 -5.568 73.735 1.00 13.70 C ANISOU 3996 CB LYS A 544 1617 1566 2023 -16 152 199 C ATOM 3997 CG LYS A 544 -34.974 -5.950 75.170 1.00 19.89 C ANISOU 3997 CG LYS A 544 2404 2343 2810 -22 141 220 C ATOM 3998 CD LYS A 544 -33.806 -6.573 75.932 1.00 22.49 C ANISOU 3998 CD LYS A 544 2733 2649 3163 -5 138 237 C ATOM 3999 CE LYS A 544 -34.218 -7.021 77.308 1.00 24.08 C ANISOU 3999 CE LYS A 544 2941 2844 3365 -12 127 258 C ATOM 4000 NZ LYS A 544 -33.089 -7.629 78.049 1.00 27.09 N ANISOU 4000 NZ LYS A 544 3321 3202 3768 5 121 277 N ATOM 4001 N ASN A 545 -33.153 -2.857 71.705 1.00 12.75 N ANISOU 4001 N ASN A 545 1475 1490 1880 4 163 182 N ATOM 4002 CA ASN A 545 -32.842 -2.510 70.305 1.00 11.97 C ANISOU 4002 CA ASN A 545 1378 1397 1772 6 177 164 C ATOM 4003 C ASN A 545 -33.755 -3.255 69.330 1.00 14.41 C ANISOU 4003 C ASN A 545 1703 1702 2068 -8 183 144 C ATOM 4004 O ASN A 545 -33.329 -3.624 68.230 1.00 13.92 O ANISOU 4004 O ASN A 545 1650 1633 2005 -6 198 126 O ATOM 4005 CB ASN A 545 -31.353 -2.745 69.985 1.00 13.50 C ANISOU 4005 CB ASN A 545 1565 1577 1986 24 191 163 C ATOM 4006 CG ASN A 545 -30.429 -1.778 70.688 1.00 34.34 C ANISOU 4006 CG ASN A 545 4186 4225 4635 35 184 181 C ATOM 4007 OD1 ASN A 545 -30.861 -0.786 71.287 1.00 29.02 O ANISOU 4007 OD1 ASN A 545 3507 3569 3948 30 170 192 O ATOM 4008 ND2 ASN A 545 -29.142 -2.041 70.624 1.00 28.37 N ANISOU 4008 ND2 ASN A 545 3419 3457 3902 51 194 183 N ATOM 4009 N SER A 546 -35.027 -3.468 69.735 1.00 10.61 N ANISOU 4009 N SER A 546 1226 1227 1578 -24 171 145 N ATOM 4010 CA SER A 546 -36.022 -4.132 68.904 1.00 9.99 C ANISOU 4010 CA SER A 546 1161 1146 1487 -42 172 127 C ATOM 4011 C SER A 546 -36.378 -3.269 67.719 1.00 14.57 C ANISOU 4011 C SER A 546 1744 1750 2043 -47 172 115 C ATOM 4012 O SER A 546 -36.621 -2.064 67.879 1.00 14.41 O ANISOU 4012 O SER A 546 1714 1752 2010 -45 163 125 O ATOM 4013 CB SER A 546 -37.278 -4.432 69.716 1.00 11.49 C ANISOU 4013 CB SER A 546 1350 1340 1675 -58 159 134 C ATOM 4014 OG SER A 546 -37.002 -5.279 70.818 1.00 18.09 O ANISOU 4014 OG SER A 546 2187 2153 2532 -55 159 147 O ATOM 4015 N ASN A 547 -36.393 -3.857 66.525 1.00 11.08 N ANISOU 4015 N ASN A 547 1316 1301 1592 -53 182 93 N ATOM 4016 CA ASN A 547 -36.783 -3.141 65.325 1.00 10.92 C ANISOU 4016 CA ASN A 547 1302 1302 1544 -60 181 81 C ATOM 4017 C ASN A 547 -38.094 -3.659 64.798 1.00 15.68 C ANISOU 4017 C ASN A 547 1916 1911 2133 -82 169 67 C ATOM 4018 O ASN A 547 -38.202 -4.842 64.460 1.00 15.38 O ANISOU 4018 O ASN A 547 1891 1852 2100 -91 176 51 O ATOM 4019 CB ASN A 547 -35.705 -3.248 64.251 1.00 10.34 C ANISOU 4019 CB ASN A 547 1240 1221 1467 -50 202 67 C ATOM 4020 CG ASN A 547 -36.144 -2.701 62.903 1.00 26.53 C ANISOU 4020 CG ASN A 547 3303 3291 3485 -60 201 53 C ATOM 4021 OD1 ASN A 547 -36.588 -1.558 62.785 1.00 20.13 O ANISOU 4021 OD1 ASN A 547 2485 2505 2658 -62 188 64 O ATOM 4022 ND2 ASN A 547 -36.031 -3.515 61.863 1.00 13.47 N ANISOU 4022 ND2 ASN A 547 1669 1627 1822 -67 214 30 N ATOM 4023 N TYR A 548 -39.094 -2.779 64.692 1.00 12.56 N ANISOU 4023 N TYR A 548 1512 1540 1719 -91 152 74 N ATOM 4024 CA TYR A 548 -40.374 -3.137 64.098 1.00 13.15 C ANISOU 4024 CA TYR A 548 1593 1625 1779 -112 138 61 C ATOM 4025 C TYR A 548 -40.647 -2.312 62.839 1.00 16.89 C ANISOU 4025 C TYR A 548 2073 2121 2222 -116 131 54 C ATOM 4026 O TYR A 548 -41.741 -2.388 62.269 1.00 16.26 O ANISOU 4026 O TYR A 548 1995 2055 2127 -133 115 45 O ATOM 4027 CB TYR A 548 -41.509 -2.998 65.118 1.00 14.85 C ANISOU 4027 CB TYR A 548 1791 1850 2002 -122 122 75 C ATOM 4028 CG TYR A 548 -41.603 -4.172 66.064 1.00 18.27 C ANISOU 4028 CG TYR A 548 2224 2258 2458 -128 127 77 C ATOM 4029 CD1 TYR A 548 -42.288 -5.329 65.705 1.00 20.85 C ANISOU 4029 CD1 TYR A 548 2562 2572 2787 -149 124 61 C ATOM 4030 CD2 TYR A 548 -40.985 -4.140 67.310 1.00 19.60 C ANISOU 4030 CD2 TYR A 548 2385 2416 2646 -115 133 95 C ATOM 4031 CE1 TYR A 548 -42.376 -6.417 66.572 1.00 22.87 C ANISOU 4031 CE1 TYR A 548 2820 2803 3065 -156 129 64 C ATOM 4032 CE2 TYR A 548 -41.059 -5.225 68.184 1.00 20.93 C ANISOU 4032 CE2 TYR A 548 2557 2562 2835 -121 136 99 C ATOM 4033 CZ TYR A 548 -41.756 -6.364 67.810 1.00 30.68 C ANISOU 4033 CZ TYR A 548 3802 3782 4072 -141 136 84 C ATOM 4034 OH TYR A 548 -41.837 -7.436 68.667 1.00 34.52 O ANISOU 4034 OH TYR A 548 4294 4244 4580 -148 140 90 O ATOM 4035 N CYS A 549 -39.618 -1.589 62.354 1.00 13.73 N ANISOU 4035 N CYS A 549 1677 1726 1815 -101 144 56 N ATOM 4036 CA CYS A 549 -39.704 -0.844 61.105 1.00 13.44 C ANISOU 4036 CA CYS A 549 1650 1708 1747 -103 141 50 C ATOM 4037 C CYS A 549 -39.430 -1.771 59.920 1.00 17.92 C ANISOU 4037 C CYS A 549 2244 2265 2300 -113 153 24 C ATOM 4038 O CYS A 549 -38.432 -2.493 59.920 1.00 17.85 O ANISOU 4038 O CYS A 549 2244 2234 2305 -105 176 14 O ATOM 4039 CB CYS A 549 -38.747 0.348 61.118 1.00 13.15 C ANISOU 4039 CB CYS A 549 1608 1680 1709 -85 150 66 C ATOM 4040 SG CYS A 549 -38.752 1.322 59.593 1.00 16.70 S ANISOU 4040 SG CYS A 549 2073 2152 2121 -88 148 62 S ATOM 4041 N THR A 550 -40.354 -1.809 58.948 1.00 15.12 N ANISOU 4041 N THR A 550 1901 1924 1918 -131 137 12 N ATOM 4042 CA THR A 550 -40.216 -2.668 57.769 1.00 15.47 C ANISOU 4042 CA THR A 550 1974 1961 1943 -143 147 -16 C ATOM 4043 C THR A 550 -40.110 -1.824 56.479 1.00 19.59 C ANISOU 4043 C THR A 550 2512 2504 2427 -145 146 -19 C ATOM 4044 O THR A 550 -40.261 -2.360 55.376 1.00 18.25 O ANISOU 4044 O THR A 550 2368 2335 2232 -159 147 -41 O ATOM 4045 CB THR A 550 -41.385 -3.690 57.699 1.00 23.16 C ANISOU 4045 CB THR A 550 2954 2929 2917 -168 129 -32 C ATOM 4046 OG1 THR A 550 -42.616 -2.985 57.538 1.00 23.41 O ANISOU 4046 OG1 THR A 550 2974 2989 2933 -180 99 -22 O ATOM 4047 CG2 THR A 550 -41.452 -4.589 58.930 1.00 20.08 C ANISOU 4047 CG2 THR A 550 2551 2515 2563 -168 133 -28 C ATOM 4048 N SER A 551 -39.842 -0.497 56.623 1.00 16.93 N ANISOU 4048 N SER A 551 2163 2185 2086 -131 143 4 N ATOM 4049 CA SER A 551 -39.697 0.399 55.470 1.00 17.12 C ANISOU 4049 CA SER A 551 2201 2228 2074 -131 142 6 C ATOM 4050 C SER A 551 -38.518 -0.026 54.588 1.00 22.18 C ANISOU 4050 C SER A 551 2867 2857 2703 -127 175 -12 C ATOM 4051 O SER A 551 -37.449 -0.371 55.104 1.00 21.40 O ANISOU 4051 O SER A 551 2762 2739 2630 -113 201 -13 O ATOM 4052 CB SER A 551 -39.517 1.843 55.930 1.00 20.13 C ANISOU 4052 CB SER A 551 2564 2624 2459 -116 136 35 C ATOM 4053 OG SER A 551 -40.689 2.335 56.564 1.00 27.41 O ANISOU 4053 OG SER A 551 3467 3561 3388 -119 107 50 O ATOM 4054 N SER A 552 -38.723 -0.038 53.261 1.00 19.13 N ANISOU 4054 N SER A 552 2508 2483 2276 -140 173 -27 N ATOM 4055 CA SER A 552 -37.692 -0.455 52.311 1.00 19.02 C ANISOU 4055 CA SER A 552 2521 2459 2246 -138 206 -47 C ATOM 4056 C SER A 552 -36.647 0.650 52.082 1.00 22.98 C ANISOU 4056 C SER A 552 3020 2969 2742 -122 227 -29 C ATOM 4057 O SER A 552 -35.507 0.352 51.721 1.00 23.07 O ANISOU 4057 O SER A 552 3042 2968 2757 -114 263 -40 O ATOM 4058 CB SER A 552 -38.325 -0.865 50.984 1.00 22.78 C ANISOU 4058 CB SER A 552 3031 2946 2678 -160 197 -70 C ATOM 4059 OG SER A 552 -39.096 0.192 50.437 1.00 31.74 O ANISOU 4059 OG SER A 552 4168 4110 3781 -167 168 -53 O ATOM 4060 N LYS A 553 -37.041 1.928 52.278 1.00 19.18 N ANISOU 4060 N LYS A 553 2525 2508 2254 -118 207 -2 N ATOM 4061 CA LYS A 553 -36.137 3.069 52.074 1.00 19.97 C ANISOU 4061 CA LYS A 553 2623 2616 2350 -106 224 17 C ATOM 4062 C LYS A 553 -36.252 4.075 53.237 1.00 23.83 C ANISOU 4062 C LYS A 553 3080 3108 2866 -93 208 46 C ATOM 4063 O LYS A 553 -37.368 4.239 53.778 1.00 24.68 O ANISOU 4063 O LYS A 553 3174 3224 2979 -97 177 55 O ATOM 4064 CB LYS A 553 -36.441 3.762 50.727 1.00 22.43 C ANISOU 4064 CB LYS A 553 2962 2950 2612 -117 217 19 C ATOM 4065 CG LYS A 553 -35.405 4.808 50.325 1.00 36.84 C ANISOU 4065 CG LYS A 553 4789 4779 4427 -107 241 35 C ATOM 4066 NZ LYS A 553 -35.262 7.526 44.623 1.00 21.59 N ANISOU 4066 NZ LYS A 553 3000 2926 2277 -149 256 58 N ATOM 4067 OXT LYS A 553 -35.218 4.659 53.625 1.00 39.17 O ANISOU 4067 OXT LYS A 553 5010 5045 4827 -79 229 59 O TER 4068 LYS A 553 ATOM 4069 N ASN B 39 -47.492 -19.130 93.458 1.00 36.27 N ANISOU 4069 N ASN B 39 4799 4703 4280 395 -674 -147 N ATOM 4070 CA ASN B 39 -47.347 -18.224 94.590 1.00 35.10 C ANISOU 4070 CA ASN B 39 4603 4556 4176 366 -625 -105 C ATOM 4071 C ASN B 39 -48.221 -18.677 95.782 1.00 37.70 C ANISOU 4071 C ASN B 39 4884 4850 4592 332 -652 -102 C ATOM 4072 O ASN B 39 -49.273 -18.074 96.055 1.00 37.30 O ANISOU 4072 O ASN B 39 4807 4787 4577 313 -674 -77 O ATOM 4073 CB ASN B 39 -47.681 -16.786 94.182 1.00 35.51 C ANISOU 4073 CB ASN B 39 4659 4628 4205 366 -612 -64 C HETATM 4074 N MSE B 40 -47.794 -19.753 96.477 1.00 33.34 N ANISOU 4074 N MSE B 40 4318 4279 4071 325 -649 -126 N HETATM 4075 CA MSE B 40 -48.514 -20.268 97.654 1.00 32.44 C ANISOU 4075 CA MSE B 40 4158 4131 4035 293 -669 -122 C HETATM 4076 C MSE B 40 -48.055 -19.540 98.931 1.00 34.66 C ANISOU 4076 C MSE B 40 4399 4418 4353 270 -608 -87 C HETATM 4077 O MSE B 40 -47.269 -20.091 99.722 1.00 34.28 O ANISOU 4077 O MSE B 40 4338 4364 4323 264 -579 -95 O HETATM 4078 CB MSE B 40 -48.317 -21.792 97.794 1.00 34.90 C ANISOU 4078 CB MSE B 40 4477 4418 4366 297 -699 -164 C ATOM 4079 N ASN B 41 -48.540 -18.301 99.128 1.00 29.42 N ANISOU 4079 N ASN B 41 3718 3763 3698 258 -592 -49 N ATOM 4080 CA ASN B 41 -48.133 -17.458 100.252 1.00 27.84 C ANISOU 4080 CA ASN B 41 3485 3568 3525 238 -536 -16 C ATOM 4081 C ASN B 41 -48.935 -17.760 101.522 1.00 29.95 C ANISOU 4081 C ASN B 41 3707 3806 3866 208 -546 -5 C ATOM 4082 O ASN B 41 -48.513 -17.373 102.613 1.00 29.52 O ANISOU 4082 O ASN B 41 3628 3752 3837 191 -502 15 O ATOM 4083 CB ASN B 41 -48.274 -15.965 99.888 1.00 28.08 C ANISOU 4083 CB ASN B 41 3518 3619 3531 241 -512 19 C ATOM 4084 CG ASN B 41 -47.510 -15.557 98.651 1.00 44.00 C ANISOU 4084 CG ASN B 41 5578 5667 5474 269 -498 15 C ATOM 4085 OD1 ASN B 41 -48.087 -15.084 97.666 1.00 34.78 O ANISOU 4085 OD1 ASN B 41 4433 4506 4274 283 -526 21 O ATOM 4086 ND2 ASN B 41 -46.192 -15.701 98.688 1.00 34.63 N ANISOU 4086 ND2 ASN B 41 4402 4498 4259 279 -452 8 N ATOM 4087 N GLU B 42 -50.133 -18.378 101.380 1.00 24.95 N ANISOU 4087 N GLU B 42 3065 3148 3268 200 -603 -15 N ATOM 4088 CA GLU B 42 -51.008 -18.613 102.538 1.00 23.68 C ANISOU 4088 CA GLU B 42 2859 2959 3178 172 -611 1 C ATOM 4089 C GLU B 42 -50.376 -19.537 103.614 1.00 25.44 C ANISOU 4089 C GLU B 42 3067 3168 3432 158 -589 -9 C ATOM 4090 O GLU B 42 -50.289 -19.135 104.774 1.00 24.39 O ANISOU 4090 O GLU B 42 2905 3032 3330 140 -551 14 O ATOM 4091 CB GLU B 42 -52.398 -19.106 102.114 1.00 25.20 C ANISOU 4091 CB GLU B 42 3042 3128 3406 166 -678 -6 C ATOM 4092 CG GLU B 42 -53.332 -19.322 103.292 1.00 31.65 C ANISOU 4092 CG GLU B 42 3810 3918 4299 137 -682 13 C ATOM 4093 CD GLU B 42 -54.796 -19.177 102.961 1.00 43.17 C ANISOU 4093 CD GLU B 42 5247 5361 5796 129 -732 24 C ATOM 4094 OE1 GLU B 42 -55.470 -20.215 102.783 1.00 31.80 O ANISOU 4094 OE1 GLU B 42 3799 3894 4390 121 -785 6 O ATOM 4095 OE2 GLU B 42 -55.278 -18.022 102.895 1.00 33.74 O ANISOU 4095 OE2 GLU B 42 4042 4178 4601 130 -720 52 O ATOM 4096 N PRO B 43 -49.901 -20.775 103.255 1.00 21.02 N ANISOU 4096 N PRO B 43 2528 2598 2861 169 -613 -45 N ATOM 4097 CA PRO B 43 -49.258 -21.626 104.277 1.00 20.16 C ANISOU 4097 CA PRO B 43 2404 2475 2780 158 -593 -52 C ATOM 4098 C PRO B 43 -48.024 -20.952 104.882 1.00 21.85 C ANISOU 4098 C PRO B 43 2618 2713 2972 160 -528 -38 C ATOM 4099 O PRO B 43 -47.757 -21.108 106.072 1.00 21.31 O ANISOU 4099 O PRO B 43 2525 2635 2936 143 -502 -25 O ATOM 4100 CB PRO B 43 -48.888 -22.902 103.499 1.00 22.44 C ANISOU 4100 CB PRO B 43 2724 2752 3049 177 -630 -95 C ATOM 4101 CG PRO B 43 -49.727 -22.860 102.261 1.00 27.31 C ANISOU 4101 CG PRO B 43 3362 3368 3645 190 -683 -109 C ATOM 4102 CD PRO B 43 -49.893 -21.425 101.929 1.00 22.94 C ANISOU 4102 CD PRO B 43 2810 2843 3064 194 -659 -80 C ATOM 4103 N ARG B 44 -47.309 -20.140 104.067 1.00 17.76 N ANISOU 4103 N ARG B 44 2124 2225 2397 180 -503 -36 N ATOM 4104 CA ARG B 44 -46.141 -19.383 104.517 1.00 16.78 C ANISOU 4104 CA ARG B 44 1998 2125 2252 182 -444 -20 C ATOM 4105 C ARG B 44 -46.547 -18.322 105.549 1.00 20.26 C ANISOU 4105 C ARG B 44 2409 2565 2725 158 -415 17 C ATOM 4106 O ARG B 44 -45.986 -18.285 106.645 1.00 19.07 O ANISOU 4106 O ARG B 44 2239 2411 2594 145 -382 28 O ATOM 4107 CB ARG B 44 -45.436 -18.722 103.318 1.00 17.34 C ANISOU 4107 CB ARG B 44 2101 2227 2258 208 -427 -23 C ATOM 4108 CG ARG B 44 -44.219 -17.893 103.715 1.00 28.06 C ANISOU 4108 CG ARG B 44 3455 3609 3598 208 -366 -4 C ATOM 4109 CD ARG B 44 -43.602 -17.178 102.528 1.00 38.13 C ANISOU 4109 CD ARG B 44 4760 4916 4813 231 -346 -2 C ATOM 4110 NE ARG B 44 -42.897 -18.099 101.637 1.00 49.75 N ANISOU 4110 NE ARG B 44 6262 6397 6245 259 -354 -35 N ATOM 4111 CZ ARG B 44 -41.617 -18.429 101.779 1.00 66.25 C ANISOU 4111 CZ ARG B 44 8351 8499 8320 269 -317 -45 C ATOM 4112 NH1 ARG B 44 -40.907 -17.942 102.790 1.00 53.54 N ANISOU 4112 NH1 ARG B 44 6714 6893 6735 252 -276 -24 N ATOM 4113 NH2 ARG B 44 -41.043 -19.262 100.924 1.00 55.26 N ANISOU 4113 NH2 ARG B 44 6988 7116 6893 298 -324 -77 N ATOM 4114 N LEU B 45 -47.549 -17.474 105.204 1.00 16.82 N ANISOU 4114 N LEU B 45 1968 2130 2293 155 -429 37 N ATOM 4115 CA LEU B 45 -48.050 -16.430 106.107 1.00 16.33 C ANISOU 4115 CA LEU B 45 1878 2065 2261 136 -403 70 C ATOM 4116 C LEU B 45 -48.668 -17.041 107.375 1.00 19.86 C ANISOU 4116 C LEU B 45 2293 2485 2767 113 -408 76 C ATOM 4117 O LEU B 45 -48.565 -16.455 108.452 1.00 19.12 O ANISOU 4117 O LEU B 45 2180 2390 2694 98 -373 98 O ATOM 4118 CB LEU B 45 -49.084 -15.552 105.381 1.00 16.71 C ANISOU 4118 CB LEU B 45 1928 2117 2306 140 -425 87 C ATOM 4119 CG LEU B 45 -49.630 -14.362 106.178 1.00 21.42 C ANISOU 4119 CG LEU B 45 2499 2710 2930 126 -398 121 C ATOM 4120 CD1 LEU B 45 -48.543 -13.314 106.422 1.00 21.35 C ANISOU 4120 CD1 LEU B 45 2499 2721 2892 128 -346 137 C ATOM 4121 CD2 LEU B 45 -50.791 -13.744 105.477 1.00 22.91 C ANISOU 4121 CD2 LEU B 45 2686 2897 3124 131 -430 134 C ATOM 4122 N ALA B 46 -49.316 -18.223 107.241 1.00 16.76 N ANISOU 4122 N ALA B 46 1897 2071 2400 110 -452 57 N ATOM 4123 CA ALA B 46 -49.916 -18.929 108.383 1.00 16.25 C ANISOU 4123 CA ALA B 46 1802 1980 2392 88 -458 64 C ATOM 4124 C ALA B 46 -48.843 -19.400 109.364 1.00 18.91 C ANISOU 4124 C ALA B 46 2137 2315 2731 82 -424 61 C ATOM 4125 O ALA B 46 -49.051 -19.349 110.574 1.00 18.78 O ANISOU 4125 O ALA B 46 2099 2289 2750 64 -403 79 O ATOM 4126 CB ALA B 46 -50.728 -20.118 107.894 1.00 17.32 C ANISOU 4126 CB ALA B 46 1936 2090 2553 87 -515 43 C ATOM 4127 N SER B 47 -47.686 -19.846 108.841 1.00 15.06 N ANISOU 4127 N SER B 47 1676 1840 2206 99 -419 37 N ATOM 4128 CA SER B 47 -46.592 -20.351 109.674 1.00 14.70 C ANISOU 4128 CA SER B 47 1628 1793 2162 96 -391 32 C ATOM 4129 C SER B 47 -45.858 -19.217 110.426 1.00 17.38 C ANISOU 4129 C SER B 47 1962 2152 2490 90 -340 55 C ATOM 4130 O SER B 47 -45.101 -19.495 111.356 1.00 17.00 O ANISOU 4130 O SER B 47 1908 2101 2452 83 -317 57 O ATOM 4131 CB SER B 47 -45.603 -21.154 108.831 1.00 18.90 C ANISOU 4131 CB SER B 47 2188 2333 2660 119 -402 -1 C ATOM 4132 OG SER B 47 -44.965 -20.338 107.863 1.00 27.91 O ANISOU 4132 OG SER B 47 3351 3504 3751 138 -383 -3 O ATOM 4133 N THR B 48 -46.092 -17.935 110.026 1.00 13.02 N ANISOU 4133 N THR B 48 1412 1617 1920 93 -324 73 N ATOM 4134 CA THR B 48 -45.434 -16.785 110.680 1.00 11.96 C ANISOU 4134 CA THR B 48 1272 1497 1776 86 -279 95 C ATOM 4135 C THR B 48 -46.176 -16.348 111.947 1.00 16.48 C ANISOU 4135 C THR B 48 1820 2055 2387 66 -265 119 C ATOM 4136 O THR B 48 -45.657 -15.531 112.712 1.00 16.55 O ANISOU 4136 O THR B 48 1825 2069 2393 58 -230 134 O ATOM 4137 CB THR B 48 -45.243 -15.611 109.685 1.00 16.40 C ANISOU 4137 CB THR B 48 1849 2082 2300 99 -266 104 C ATOM 4138 OG1 THR B 48 -46.521 -15.101 109.300 1.00 14.85 O ANISOU 4138 OG1 THR B 48 1648 1880 2116 97 -288 117 O ATOM 4139 CG2 THR B 48 -44.441 -16.011 108.452 1.00 15.47 C ANISOU 4139 CG2 THR B 48 1758 1982 2139 122 -273 82 C ATOM 4140 N LEU B 49 -47.393 -16.891 112.175 1.00 13.90 N ANISOU 4140 N LEU B 49 1477 1707 2096 56 -292 122 N ATOM 4141 CA LEU B 49 -48.177 -16.558 113.371 1.00 13.49 C ANISOU 4141 CA LEU B 49 1402 1641 2082 39 -276 145 C ATOM 4142 C LEU B 49 -47.521 -17.117 114.633 1.00 16.13 C ANISOU 4142 C LEU B 49 1731 1967 2429 27 -256 146 C ATOM 4143 O LEU B 49 -47.016 -16.344 115.452 1.00 14.96 O ANISOU 4143 O LEU B 49 1584 1826 2276 22 -221 160 O ATOM 4144 CB LEU B 49 -49.627 -17.059 113.233 1.00 13.96 C ANISOU 4144 CB LEU B 49 1442 1682 2181 32 -310 150 C ATOM 4145 CG LEU B 49 -50.534 -16.191 112.344 1.00 18.67 C ANISOU 4145 CG LEU B 49 2036 2284 2775 39 -326 159 C ATOM 4146 CD1 LEU B 49 -51.704 -16.987 111.814 1.00 18.85 C ANISOU 4146 CD1 LEU B 49 2045 2289 2829 37 -374 153 C ATOM 4147 CD2 LEU B 49 -51.012 -14.952 113.092 1.00 20.72 C ANISOU 4147 CD2 LEU B 49 2280 2545 3047 33 -293 187 C ATOM 4148 N ARG B 50 -47.438 -18.464 114.750 1.00 12.37 N ANISOU 4148 N ARG B 50 1255 1476 1970 25 -278 131 N ATOM 4149 CA ARG B 50 -46.739 -19.090 115.874 1.00 11.87 C ANISOU 4149 CA ARG B 50 1190 1404 1916 16 -263 132 C ATOM 4150 C ARG B 50 -45.233 -18.932 115.721 1.00 15.95 C ANISOU 4150 C ARG B 50 1724 1938 2397 27 -245 119 C ATOM 4151 O ARG B 50 -44.519 -18.756 116.719 1.00 15.30 O ANISOU 4151 O ARG B 50 1642 1858 2314 20 -220 127 O ATOM 4152 CB ARG B 50 -47.107 -20.578 115.999 1.00 10.58 C ANISOU 4152 CB ARG B 50 1022 1216 1782 11 -295 121 C ATOM 4153 CG ARG B 50 -48.531 -20.817 116.459 1.00 14.93 C ANISOU 4153 CG ARG B 50 1549 1746 2377 -5 -307 139 C ATOM 4154 CD ARG B 50 -48.699 -22.213 117.015 1.00 16.26 C ANISOU 4154 CD ARG B 50 1711 1889 2579 -16 -327 136 C ATOM 4155 NE ARG B 50 -50.087 -22.497 117.369 1.00 13.95 N ANISOU 4155 NE ARG B 50 1392 1575 2333 -32 -339 155 N ATOM 4156 CZ ARG B 50 -50.933 -23.139 116.574 1.00 21.34 C ANISOU 4156 CZ ARG B 50 2319 2495 3293 -33 -381 146 C ATOM 4157 NH1 ARG B 50 -50.533 -23.582 115.387 1.00 10.17 N ANISOU 4157 NH1 ARG B 50 924 1083 1858 -19 -415 116 N ATOM 4158 NH2 ARG B 50 -52.182 -23.354 116.961 1.00 5.75 N ANISOU 4158 NH2 ARG B 50 484 415 1285 -53 -297 160 N ATOM 4159 N GLY B 51 -44.761 -18.986 114.470 1.00 12.48 N ANISOU 4159 N GLY B 51 1300 1512 1928 45 -258 100 N ATOM 4160 CA GLY B 51 -43.343 -18.866 114.149 1.00 12.15 C ANISOU 4160 CA GLY B 51 1272 1490 1854 57 -240 88 C ATOM 4161 C GLY B 51 -42.733 -17.558 114.602 1.00 14.58 C ANISOU 4161 C GLY B 51 1578 1814 2147 53 -202 106 C ATOM 4162 O GLY B 51 -41.676 -17.551 115.242 1.00 13.85 O ANISOU 4162 O GLY B 51 1485 1726 2050 51 -183 106 O ATOM 4163 N GLY B 52 -43.400 -16.445 114.262 1.00 9.45 N ANISOU 4163 N GLY B 52 928 1172 1492 51 -195 121 N ATOM 4164 CA GLY B 52 -42.940 -15.103 114.621 1.00 8.80 C ANISOU 4164 CA GLY B 52 844 1101 1397 46 -162 139 C ATOM 4165 C GLY B 52 -42.954 -14.839 116.112 1.00 11.89 C ANISOU 4165 C GLY B 52 1226 1481 1810 30 -143 154 C ATOM 4166 O GLY B 52 -42.119 -14.087 116.620 1.00 10.80 O ANISOU 4166 O GLY B 52 1091 1351 1663 25 -118 161 O ATOM 4167 N LEU B 53 -43.900 -15.459 116.828 1.00 9.37 N ANISOU 4167 N LEU B 53 897 1143 1521 20 -154 159 N ATOM 4168 CA LEU B 53 -44.000 -15.316 118.277 1.00 9.53 C ANISOU 4168 CA LEU B 53 911 1153 1559 6 -136 172 C ATOM 4169 C LEU B 53 -42.909 -16.148 118.983 1.00 14.17 C ANISOU 4169 C LEU B 53 1502 1736 2144 4 -135 163 C ATOM 4170 O LEU B 53 -42.501 -15.812 120.096 1.00 13.15 O ANISOU 4170 O LEU B 53 1374 1604 2016 -5 -116 172 O ATOM 4171 CB LEU B 53 -45.398 -15.762 118.755 1.00 9.75 C ANISOU 4171 CB LEU B 53 924 1161 1619 -2 -146 183 C ATOM 4172 CG LEU B 53 -45.744 -15.426 120.211 1.00 14.49 C ANISOU 4172 CG LEU B 53 1519 1751 2234 -14 -122 202 C ATOM 4173 CD1 LEU B 53 -45.889 -13.920 120.406 1.00 14.75 C ANISOU 4173 CD1 LEU B 53 1555 1792 2257 -14 -96 215 C ATOM 4174 CD2 LEU B 53 -46.998 -16.118 120.634 1.00 14.88 C ANISOU 4174 CD2 LEU B 53 1552 1783 2318 -22 -132 212 C ATOM 4175 N ILE B 54 -42.415 -17.225 118.304 1.00 11.45 N ANISOU 4175 N ILE B 54 1162 1393 1796 13 -156 143 N ATOM 4176 CA ILE B 54 -41.427 -18.164 118.865 1.00 11.12 C ANISOU 4176 CA ILE B 54 1123 1346 1757 14 -160 133 C ATOM 4177 C ILE B 54 -41.983 -18.889 120.120 1.00 16.09 C ANISOU 4177 C ILE B 54 1747 1954 2413 0 -164 144 C ATOM 4178 O ILE B 54 -41.657 -18.519 121.255 1.00 15.93 O ANISOU 4178 O ILE B 54 1728 1932 2393 -9 -146 156 O ATOM 4179 CB ILE B 54 -40.022 -17.497 119.124 1.00 13.73 C ANISOU 4179 CB ILE B 54 1458 1693 2067 16 -138 133 C ATOM 4180 CG1 ILE B 54 -39.547 -16.689 117.889 1.00 13.80 C ANISOU 4180 CG1 ILE B 54 1470 1723 2050 28 -129 127 C ATOM 4181 CG2 ILE B 54 -38.976 -18.563 119.535 1.00 14.35 C ANISOU 4181 CG2 ILE B 54 1536 1766 2149 20 -147 120 C ATOM 4182 CD1 ILE B 54 -38.176 -15.937 118.098 1.00 16.44 C ANISOU 4182 CD1 ILE B 54 1804 2072 2369 27 -106 130 C ATOM 4183 N ILE B 55 -42.865 -19.867 119.903 1.00 12.57 N ANISOU 4183 N ILE B 55 1295 1491 1990 -1 -188 141 N ATOM 4184 CA ILE B 55 -43.423 -20.682 120.987 1.00 12.16 C ANISOU 4184 CA ILE B 55 1238 1418 1967 -14 -192 153 C ATOM 4185 C ILE B 55 -43.194 -22.181 120.703 1.00 15.04 C ANISOU 4185 C ILE B 55 1604 1765 2346 -10 -223 137 C ATOM 4186 O ILE B 55 -44.076 -23.008 120.953 1.00 15.05 O ANISOU 4186 O ILE B 55 1597 1745 2377 -19 -239 144 O ATOM 4187 CB ILE B 55 -44.935 -20.341 121.245 1.00 15.20 C ANISOU 4187 CB ILE B 55 1609 1793 2375 -25 -189 173 C ATOM 4188 CG1 ILE B 55 -45.762 -20.400 119.926 1.00 15.42 C ANISOU 4188 CG1 ILE B 55 1629 1820 2409 -19 -214 163 C ATOM 4189 CG2 ILE B 55 -45.072 -18.971 121.935 1.00 15.77 C ANISOU 4189 CG2 ILE B 55 1681 1876 2435 -30 -155 191 C ATOM 4190 CD1 ILE B 55 -47.293 -20.360 120.131 1.00 21.64 C ANISOU 4190 CD1 ILE B 55 2397 2594 3231 -30 -218 182 C ATOM 4191 N GLU B 56 -41.991 -22.523 120.193 1.00 10.85 N ANISOU 4191 N GLU B 56 1083 1243 1796 5 -229 116 N ATOM 4192 CA GLU B 56 -41.642 -23.901 119.833 1.00 10.30 C ANISOU 4192 CA GLU B 56 1017 1158 1738 13 -257 96 C ATOM 4193 C GLU B 56 -40.869 -24.639 120.963 1.00 12.53 C ANISOU 4193 C GLU B 56 1302 1427 2031 9 -256 101 C ATOM 4194 O GLU B 56 -40.329 -25.722 120.735 1.00 12.07 O ANISOU 4194 O GLU B 56 1248 1357 1980 19 -276 84 O ATOM 4195 CB GLU B 56 -40.854 -23.943 118.489 1.00 11.63 C ANISOU 4195 CB GLU B 56 1195 1342 1880 36 -265 68 C ATOM 4196 CG GLU B 56 -39.901 -22.764 118.278 1.00 17.26 C ANISOU 4196 CG GLU B 56 1911 2085 2562 43 -236 70 C ATOM 4197 CD GLU B 56 -38.762 -22.669 119.275 1.00 26.54 C ANISOU 4197 CD GLU B 56 3085 3265 3735 40 -218 76 C ATOM 4198 OE1 GLU B 56 -39.005 -22.203 120.413 1.00 10.36 O ANISOU 4198 OE1 GLU B 56 1032 1211 1694 24 -205 98 O ATOM 4199 OE2 GLU B 56 -37.608 -22.954 118.883 1.00 11.08 O ANISOU 4199 OE2 GLU B 56 1129 1317 1765 56 -217 60 O ATOM 4200 N GLY B 57 -40.844 -24.039 122.161 1.00 8.64 N ANISOU 4200 N GLY B 57 808 938 1537 -4 -233 124 N ATOM 4201 CA GLY B 57 -40.270 -24.659 123.364 1.00 8.11 C ANISOU 4201 CA GLY B 57 745 857 1479 -9 -232 134 C ATOM 4202 C GLY B 57 -38.753 -24.808 123.364 1.00 11.35 C ANISOU 4202 C GLY B 57 1161 1277 1873 4 -233 120 C ATOM 4203 O GLY B 57 -38.182 -25.352 124.318 1.00 9.99 O ANISOU 4203 O GLY B 57 993 1095 1708 2 -236 127 O ATOM 4204 N ASN B 58 -38.088 -24.344 122.296 1.00 7.82 N ANISOU 4204 N ASN B 58 713 851 1406 19 -229 101 N ATOM 4205 CA ASN B 58 -36.634 -24.477 122.169 1.00 7.76 C ANISOU 4205 CA ASN B 58 706 855 1388 33 -227 87 C ATOM 4206 C ASN B 58 -35.968 -23.101 122.229 1.00 11.46 C ANISOU 4206 C ASN B 58 1171 1348 1834 31 -201 93 C ATOM 4207 O ASN B 58 -35.410 -22.736 123.263 1.00 11.39 O ANISOU 4207 O ASN B 58 1163 1341 1825 23 -192 105 O ATOM 4208 CB ASN B 58 -36.274 -25.218 120.854 1.00 6.20 C ANISOU 4208 CB ASN B 58 510 659 1188 55 -244 58 C ATOM 4209 CG ASN B 58 -34.795 -25.468 120.655 1.00 17.62 C ANISOU 4209 CG ASN B 58 1953 2116 2626 73 -240 43 C ATOM 4210 OD1 ASN B 58 -33.951 -25.065 121.462 1.00 12.18 O ANISOU 4210 OD1 ASN B 58 1258 1434 1935 69 -229 54 O ATOM 4211 ND2 ASN B 58 -34.453 -26.151 119.573 1.00 6.68 N ANISOU 4211 ND2 ASN B 58 570 732 1236 95 -252 18 N ATOM 4212 N VAL B 59 -36.074 -22.311 121.138 1.00 7.84 N ANISOU 4212 N VAL B 59 711 909 1358 38 -190 86 N ATOM 4213 CA VAL B 59 -35.585 -20.926 121.131 1.00 7.01 C ANISOU 4213 CA VAL B 59 603 825 1235 34 -164 95 C ATOM 4214 C VAL B 59 -36.444 -20.086 122.091 1.00 10.40 C ANISOU 4214 C VAL B 59 1036 1249 1668 14 -152 117 C ATOM 4215 O VAL B 59 -35.930 -19.167 122.740 1.00 8.57 O ANISOU 4215 O VAL B 59 804 1024 1428 6 -137 128 O ATOM 4216 CB VAL B 59 -35.564 -20.329 119.691 1.00 10.05 C ANISOU 4216 CB VAL B 59 988 1231 1601 46 -155 85 C ATOM 4217 CG1 VAL B 59 -35.122 -18.864 119.707 1.00 9.34 C ANISOU 4217 CG1 VAL B 59 894 1159 1495 39 -129 98 C ATOM 4218 CG2 VAL B 59 -34.663 -21.158 118.771 1.00 9.71 C ANISOU 4218 CG2 VAL B 59 944 1195 1551 69 -163 62 C ATOM 4219 N GLU B 60 -37.722 -20.509 122.291 1.00 7.46 N ANISOU 4219 N GLU B 60 666 861 1309 7 -161 125 N ATOM 4220 CA GLU B 60 -38.630 -19.880 123.249 1.00 7.45 C ANISOU 4220 CA GLU B 60 665 851 1312 -9 -148 146 C ATOM 4221 C GLU B 60 -38.043 -19.915 124.663 1.00 11.76 C ANISOU 4221 C GLU B 60 1218 1390 1859 -17 -143 157 C ATOM 4222 O GLU B 60 -38.059 -18.898 125.358 1.00 11.09 O ANISOU 4222 O GLU B 60 1138 1310 1764 -25 -125 168 O ATOM 4223 CB GLU B 60 -39.999 -20.581 123.233 1.00 8.90 C ANISOU 4223 CB GLU B 60 846 1017 1517 -14 -161 152 C ATOM 4224 CG GLU B 60 -40.986 -19.992 124.228 1.00 15.13 C ANISOU 4224 CG GLU B 60 1634 1799 2314 -28 -143 175 C ATOM 4225 CD GLU B 60 -42.188 -20.862 124.524 1.00 18.45 C ANISOU 4225 CD GLU B 60 2048 2199 2762 -36 -154 187 C ATOM 4226 OE1 GLU B 60 -42.269 -21.978 123.964 1.00 17.23 O ANISOU 4226 OE1 GLU B 60 1890 2034 2623 -32 -179 175 O ATOM 4227 OE2 GLU B 60 -43.020 -20.454 125.363 1.00 4.76 O ANISOU 4227 OE2 GLU B 60 455 485 870 -26 -79 139 O ATOM 4228 N GLN B 61 -37.540 -21.101 125.100 1.00 8.97 N ANISOU 4228 N GLN B 61 866 1024 1516 -14 -161 152 N ATOM 4229 CA GLN B 61 -36.957 -21.254 126.440 1.00 9.19 C ANISOU 4229 CA GLN B 61 903 1045 1543 -21 -161 163 C ATOM 4230 C GLN B 61 -35.763 -20.317 126.623 1.00 14.92 C ANISOU 4230 C GLN B 61 1630 1787 2253 -20 -152 159 C ATOM 4231 O GLN B 61 -35.606 -19.713 127.682 1.00 15.03 O ANISOU 4231 O GLN B 61 1654 1799 2258 -29 -144 171 O ATOM 4232 CB GLN B 61 -36.526 -22.718 126.685 1.00 10.18 C ANISOU 4232 CB GLN B 61 1029 1154 1685 -15 -185 158 C ATOM 4233 CG GLN B 61 -36.159 -23.009 128.147 1.00 16.17 C ANISOU 4233 CG GLN B 61 1800 1901 2443 -23 -188 173 C ATOM 4234 CD GLN B 61 -35.499 -24.366 128.328 1.00 24.94 C ANISOU 4234 CD GLN B 61 2911 2996 3569 -15 -213 167 C ATOM 4235 OE1 GLN B 61 -34.904 -24.935 127.398 1.00 15.84 O ANISOU 4235 OE1 GLN B 61 1749 1845 2423 0 -226 148 O ATOM 4236 NE2 GLN B 61 -35.481 -24.848 129.558 1.00 15.17 N ANISOU 4236 NE2 GLN B 61 1686 1744 2333 -21 -219 185 N ATOM 4237 N ARG B 62 -34.975 -20.136 125.561 1.00 11.84 N ANISOU 4237 N ARG B 62 1229 1412 1858 -9 -152 144 N ATOM 4238 CA ARG B 62 -33.727 -19.379 125.612 1.00 11.50 C ANISOU 4238 CA ARG B 62 1181 1383 1805 -8 -145 140 C ATOM 4239 C ARG B 62 -33.917 -17.854 125.491 1.00 16.25 C ANISOU 4239 C ARG B 62 1784 1997 2394 -17 -124 148 C ATOM 4240 O ARG B 62 -32.950 -17.109 125.655 1.00 16.35 O ANISOU 4240 O ARG B 62 1793 2019 2402 -20 -118 148 O ATOM 4241 CB ARG B 62 -32.751 -19.901 124.563 1.00 9.05 C ANISOU 4241 CB ARG B 62 857 1084 1498 9 -151 123 C ATOM 4242 CG ARG B 62 -32.271 -21.296 124.879 1.00 12.84 C ANISOU 4242 CG ARG B 62 1336 1550 1992 18 -173 115 C ATOM 4243 CD ARG B 62 -31.973 -22.105 123.641 1.00 19.17 C ANISOU 4243 CD ARG B 62 2129 2356 2798 38 -180 95 C ATOM 4244 NE ARG B 62 -31.335 -23.380 123.984 1.00 22.33 N ANISOU 4244 NE ARG B 62 2528 2742 3215 49 -202 86 N ATOM 4245 CZ ARG B 62 -31.999 -24.452 124.409 1.00 27.46 C ANISOU 4245 CZ ARG B 62 3187 3368 3878 48 -221 88 C ATOM 4246 NH1 ARG B 62 -33.324 -24.419 124.524 1.00 10.62 N ANISOU 4246 NH1 ARG B 62 1064 1226 1747 36 -220 98 N ATOM 4247 NH2 ARG B 62 -31.346 -25.562 124.726 1.00 12.70 N ANISOU 4247 NH2 ARG B 62 1316 1485 2025 59 -241 81 N ATOM 4248 N LEU B 63 -35.168 -17.386 125.262 1.00 12.20 N ANISOU 4248 N LEU B 63 1275 1481 1877 -21 -113 155 N ATOM 4249 CA LEU B 63 -35.445 -15.940 125.220 1.00 11.51 C ANISOU 4249 CA LEU B 63 1192 1401 1780 -29 -94 164 C ATOM 4250 C LEU B 63 -36.489 -15.520 126.267 1.00 12.45 C ANISOU 4250 C LEU B 63 1324 1508 1898 -39 -84 178 C ATOM 4251 O LEU B 63 -36.447 -14.391 126.755 1.00 10.47 O ANISOU 4251 O LEU B 63 1080 1258 1638 -46 -71 184 O ATOM 4252 CB LEU B 63 -35.877 -15.486 123.789 1.00 11.95 C ANISOU 4252 CB LEU B 63 1240 1469 1830 -21 -86 160 C ATOM 4253 CG LEU B 63 -37.267 -15.948 123.300 1.00 17.11 C ANISOU 4253 CG LEU B 63 1894 2116 2491 -18 -91 161 C ATOM 4254 CD1 LEU B 63 -38.360 -14.944 123.714 1.00 17.46 C ANISOU 4254 CD1 LEU B 63 1944 2156 2535 -26 -75 176 C ATOM 4255 CD2 LEU B 63 -37.281 -16.103 121.806 1.00 18.75 C ANISOU 4255 CD2 LEU B 63 2095 2336 2692 -5 -95 150 C ATOM 4256 N LYS B 64 -37.435 -16.425 126.597 1.00 8.07 N ANISOU 4256 N LYS B 64 771 941 1354 -39 -90 183 N ATOM 4257 CA LYS B 64 -38.524 -16.092 127.511 1.00 7.22 C ANISOU 4257 CA LYS B 64 673 822 1247 -47 -77 198 C ATOM 4258 C LYS B 64 -38.172 -16.436 128.994 1.00 9.33 C ANISOU 4258 C LYS B 64 956 1080 1509 -52 -79 206 C ATOM 4259 O LYS B 64 -37.701 -15.558 129.715 1.00 7.89 O ANISOU 4259 O LYS B 64 786 898 1311 -57 -71 208 O ATOM 4260 CB LYS B 64 -39.867 -16.748 127.050 1.00 8.23 C ANISOU 4260 CB LYS B 64 792 943 1392 -45 -79 204 C ATOM 4261 CG LYS B 64 -41.111 -16.263 127.814 1.00 7.16 C ANISOU 4261 CG LYS B 64 660 799 1260 -51 -59 222 C ATOM 4262 CD LYS B 64 -41.404 -14.775 127.568 1.00 13.64 C ANISOU 4262 CD LYS B 64 1483 1629 2072 -50 -40 224 C ATOM 4263 CE LYS B 64 -42.748 -14.351 128.128 1.00 13.76 C ANISOU 4263 CE LYS B 64 1498 1636 2095 -52 -19 240 C ATOM 4264 NZ LYS B 64 -42.878 -14.684 129.571 1.00 8.86 N ANISOU 4264 NZ LYS B 64 892 1006 1470 -56 -8 252 N ATOM 4265 N PRO B 65 -38.306 -17.725 129.450 1.00 6.11 N ANISOU 4265 N PRO B 65 558 657 1107 -48 -92 211 N ATOM 4266 CA PRO B 65 -38.008 -18.023 130.869 1.00 5.98 C ANISOU 4266 CA PRO B 65 578 645 1050 -37 -90 202 C ATOM 4267 C PRO B 65 -36.553 -17.756 131.264 1.00 11.22 C ANISOU 4267 C PRO B 65 1223 1303 1738 -57 -107 211 C ATOM 4268 O PRO B 65 -36.293 -17.273 132.370 1.00 11.46 O ANISOU 4268 O PRO B 65 1273 1330 1752 -61 -104 217 O ATOM 4269 CB PRO B 65 -38.375 -19.512 131.009 1.00 7.25 C ANISOU 4269 CB PRO B 65 709 780 1265 -57 -109 228 C ATOM 4270 CG PRO B 65 -38.403 -20.038 129.621 1.00 11.72 C ANISOU 4270 CG PRO B 65 1256 1350 1848 -50 -122 213 C ATOM 4271 CD PRO B 65 -38.830 -18.915 128.747 1.00 7.15 C ANISOU 4271 CD PRO B 65 669 785 1264 -49 -107 208 C ATOM 4272 N LEU B 66 -35.604 -18.060 130.370 1.00 7.12 N ANISOU 4272 N LEU B 66 688 791 1226 -50 -122 197 N ATOM 4273 CA LEU B 66 -34.190 -17.967 130.714 1.00 6.73 C ANISOU 4273 CA LEU B 66 638 746 1172 -50 -137 189 C ATOM 4274 C LEU B 66 -33.551 -16.622 130.336 1.00 11.59 C ANISOU 4274 C LEU B 66 1249 1375 1780 -53 -128 183 C ATOM 4275 O LEU B 66 -32.352 -16.442 130.539 1.00 10.69 O ANISOU 4275 O LEU B 66 1131 1264 1666 -54 -140 177 O ATOM 4276 CB LEU B 66 -33.399 -19.147 130.120 1.00 6.64 C ANISOU 4276 CB LEU B 66 612 734 1177 -39 -158 179 C ATOM 4277 CG LEU B 66 -33.956 -20.563 130.465 1.00 11.71 C ANISOU 4277 CG LEU B 66 1259 1359 1830 -36 -171 185 C ATOM 4278 CD1 LEU B 66 -33.090 -21.650 129.866 1.00 12.06 C ANISOU 4278 CD1 LEU B 66 1290 1402 1891 -24 -192 172 C ATOM 4279 CD2 LEU B 66 -34.088 -20.754 131.972 1.00 13.02 C ANISOU 4279 CD2 LEU B 66 1448 1513 1987 -44 -175 202 C ATOM 4280 N GLN B 67 -34.367 -15.640 129.877 1.00 8.87 N ANISOU 4280 N GLN B 67 906 1035 1430 -56 -107 186 N ATOM 4281 CA GLN B 67 -33.855 -14.285 129.618 1.00 8.78 C ANISOU 4281 CA GLN B 67 892 1031 1412 -61 -97 182 C ATOM 4282 C GLN B 67 -34.823 -13.164 130.082 1.00 12.54 C ANISOU 4282 C GLN B 67 1385 1503 1878 -67 -78 190 C ATOM 4283 O GLN B 67 -34.682 -12.676 131.197 1.00 11.97 O ANISOU 4283 O GLN B 67 1332 1422 1793 -73 -78 193 O ATOM 4284 CB GLN B 67 -33.425 -14.102 128.145 1.00 9.98 C ANISOU 4284 CB GLN B 67 1021 1198 1571 -55 -93 175 C ATOM 4285 CG GLN B 67 -32.144 -14.872 127.790 1.00 16.24 C ANISOU 4285 CG GLN B 67 1798 1998 2374 -49 -109 165 C ATOM 4286 CD GLN B 67 -31.381 -14.230 126.659 1.00 18.00 C ANISOU 4286 CD GLN B 67 2002 2237 2599 -46 -100 161 C ATOM 4287 OE1 GLN B 67 -30.756 -13.179 126.822 1.00 10.71 O ANISOU 4287 OE1 GLN B 67 1077 1317 1676 -55 -95 164 O ATOM 4288 NE2 GLN B 67 -31.276 -14.935 125.541 1.00 3.93 N ANISOU 4288 NE2 GLN B 67 435 454 604 -10 -28 64 N ATOM 4289 N ILE B 68 -35.815 -12.766 129.222 1.00 8.96 N ANISOU 4289 N ILE B 68 925 1054 1427 -64 -61 194 N ATOM 4290 CA ILE B 68 -36.705 -11.622 129.546 1.00 8.74 C ANISOU 4290 CA ILE B 68 909 1020 1392 -67 -41 201 C ATOM 4291 C ILE B 68 -37.545 -11.832 130.825 1.00 12.04 C ANISOU 4291 C ILE B 68 1347 1426 1802 -67 -33 210 C ATOM 4292 O ILE B 68 -37.918 -10.850 131.478 1.00 10.89 O ANISOU 4292 O ILE B 68 1218 1274 1645 -69 -19 212 O ATOM 4293 CB ILE B 68 -37.559 -11.151 128.332 1.00 11.85 C ANISOU 4293 CB ILE B 68 1290 1421 1793 -62 -28 203 C ATOM 4294 CG1 ILE B 68 -38.625 -12.204 127.936 1.00 12.63 C ANISOU 4294 CG1 ILE B 68 1378 1517 1902 -56 -30 208 C ATOM 4295 CG2 ILE B 68 -36.665 -10.775 127.150 1.00 13.30 C ANISOU 4295 CG2 ILE B 68 1459 1618 1978 -60 -32 197 C ATOM 4296 CD1 ILE B 68 -39.653 -11.699 126.840 1.00 17.32 C ANISOU 4296 CD1 ILE B 68 1961 2116 2503 -50 -20 212 C ATOM 4297 N ASP B 69 -37.797 -13.111 131.213 1.00 8.17 N ANISOU 4297 N ASP B 69 857 932 1317 -65 -41 214 N ATOM 4298 CA ASP B 69 -38.452 -13.408 132.497 1.00 7.13 C ANISOU 4298 CA ASP B 69 745 789 1175 -66 -32 226 C ATOM 4299 C ASP B 69 -37.543 -13.034 133.642 1.00 9.99 C ANISOU 4299 C ASP B 69 1132 1147 1517 -70 -41 222 C ATOM 4300 O ASP B 69 -38.000 -12.451 134.617 1.00 8.91 O ANISOU 4300 O ASP B 69 1018 1004 1363 -70 -26 227 O ATOM 4301 CB ASP B 69 -38.841 -14.888 132.592 1.00 8.38 C ANISOU 4301 CB ASP B 69 896 942 1347 -65 -41 234 C ATOM 4302 CG ASP B 69 -40.099 -15.244 131.829 1.00 13.38 C ANISOU 4302 CG ASP B 69 1511 1574 2000 -63 -31 242 C ATOM 4303 OD1 ASP B 69 -40.536 -14.427 130.992 1.00 13.18 O ANISOU 4303 OD1 ASP B 69 1474 1555 1979 -61 -21 238 O ATOM 4304 OD2 ASP B 69 -40.636 -16.352 132.056 1.00 15.67 O ANISOU 4304 OD2 ASP B 69 1796 1855 2302 -64 -35 252 O ATOM 4305 N PHE B 70 -36.218 -13.348 133.516 1.00 7.06 N ANISOU 4305 N PHE B 70 755 779 1148 -72 -66 212 N ATOM 4306 CA PHE B 70 -35.225 -12.973 134.529 1.00 7.59 C ANISOU 4306 CA PHE B 70 843 842 1199 -77 -81 207 C ATOM 4307 C PHE B 70 -35.054 -11.452 134.578 1.00 12.23 C ANISOU 4307 C PHE B 70 1440 1429 1778 -81 -73 200 C ATOM 4308 O PHE B 70 -34.869 -10.887 135.654 1.00 12.05 O ANISOU 4308 O PHE B 70 1445 1398 1736 -84 -76 198 O ATOM 4309 CB PHE B 70 -33.855 -13.637 134.234 1.00 9.32 C ANISOU 4309 CB PHE B 70 1047 1066 1430 -78 -110 199 C ATOM 4310 CG PHE B 70 -33.792 -15.136 134.416 1.00 10.60 C ANISOU 4310 CG PHE B 70 1204 1224 1599 -73 -125 205 C ATOM 4311 CD1 PHE B 70 -34.561 -15.767 135.389 1.00 13.69 C ANISOU 4311 CD1 PHE B 70 1617 1605 1980 -72 -120 218 C ATOM 4312 CD2 PHE B 70 -32.833 -15.893 133.748 1.00 12.20 C ANISOU 4312 CD2 PHE B 70 1384 1431 1820 -69 -145 197 C ATOM 4313 CE1 PHE B 70 -34.461 -17.147 135.596 1.00 14.54 C ANISOU 4313 CE1 PHE B 70 1721 1706 2096 -68 -136 226 C ATOM 4314 CE2 PHE B 70 -32.719 -17.270 133.973 1.00 15.05 C ANISOU 4314 CE2 PHE B 70 1744 1786 2190 -63 -162 202 C ATOM 4315 CZ PHE B 70 -33.539 -17.888 134.889 1.00 13.14 C ANISOU 4315 CZ PHE B 70 1523 1532 1938 -64 -158 216 C ATOM 4316 N TYR B 71 -35.054 -10.797 133.401 1.00 8.00 N ANISOU 4316 N TYR B 71 883 900 1256 -82 -65 196 N ATOM 4317 CA TYR B 71 -34.811 -9.354 133.309 1.00 7.00 C ANISOU 4317 CA TYR B 71 763 771 1126 -88 -58 191 C ATOM 4318 C TYR B 71 -35.963 -8.544 133.934 1.00 12.75 C ANISOU 4318 C TYR B 71 1514 1489 1840 -84 -35 195 C ATOM 4319 O TYR B 71 -35.715 -7.621 134.715 1.00 12.61 O ANISOU 4319 O TYR B 71 1521 1462 1809 -87 -37 188 O ATOM 4320 CB TYR B 71 -34.564 -8.933 131.843 1.00 6.48 C ANISOU 4320 CB TYR B 71 668 715 1077 -89 -53 189 C ATOM 4321 CG TYR B 71 -33.473 -9.743 131.145 1.00 7.07 C ANISOU 4321 CG TYR B 71 718 801 1166 -89 -71 185 C ATOM 4322 CD1 TYR B 71 -32.468 -10.378 131.877 1.00 8.51 C ANISOU 4322 CD1 TYR B 71 904 982 1348 -92 -95 181 C ATOM 4323 CD2 TYR B 71 -33.397 -9.797 129.758 1.00 7.45 C ANISOU 4323 CD2 TYR B 71 742 862 1226 -85 -64 185 C ATOM 4324 CE1 TYR B 71 -31.481 -11.133 131.247 1.00 7.29 C ANISOU 4324 CE1 TYR B 71 724 836 1208 -89 -109 177 C ATOM 4325 CE2 TYR B 71 -32.394 -10.524 129.114 1.00 7.90 C ANISOU 4325 CE2 TYR B 71 777 931 1294 -82 -77 180 C ATOM 4326 CZ TYR B 71 -31.433 -11.186 129.863 1.00 12.76 C ANISOU 4326 CZ TYR B 71 1393 1543 1913 -84 -98 176 C ATOM 4327 OH TYR B 71 -30.447 -11.908 129.232 1.00 10.67 O ANISOU 4327 OH TYR B 71 1105 1289 1661 -79 -109 171 O ATOM 4328 N SER B 72 -37.218 -8.939 133.647 1.00 9.58 N ANISOU 4328 N SER B 72 1106 1090 1443 -76 -14 204 N ATOM 4329 CA SER B 72 -38.395 -8.305 134.247 1.00 9.30 C ANISOU 4329 CA SER B 72 1089 1047 1397 -69 12 210 C ATOM 4330 C SER B 72 -38.655 -8.873 135.654 1.00 12.33 C ANISOU 4330 C SER B 72 1500 1423 1760 -66 15 215 C ATOM 4331 O SER B 72 -39.392 -8.270 136.436 1.00 12.17 O ANISOU 4331 O SER B 72 1502 1396 1724 -59 36 218 O ATOM 4332 CB SER B 72 -39.623 -8.520 133.363 1.00 12.96 C ANISOU 4332 CB SER B 72 1530 1515 1878 -63 31 220 C ATOM 4333 OG SER B 72 -39.903 -9.904 133.201 1.00 20.39 O ANISOU 4333 OG SER B 72 2457 2460 2829 -62 24 228 O ATOM 4334 N GLN B 73 -38.061 -10.059 135.959 1.00 9.01 N ANISOU 4334 N GLN B 73 1079 1006 1339 -69 -5 218 N ATOM 4335 CA GLN B 73 -38.250 -10.777 137.243 1.00 8.62 C ANISOU 4335 CA GLN B 73 1055 951 1270 -66 -4 226 C ATOM 4336 C GLN B 73 -39.705 -11.258 137.443 1.00 10.95 C ANISOU 4336 C GLN B 73 1347 1245 1568 -59 26 244 C ATOM 4337 O GLN B 73 -40.118 -11.515 138.577 1.00 10.74 O ANISOU 4337 O GLN B 73 1346 1213 1520 -55 39 254 O ATOM 4338 CB GLN B 73 -37.762 -9.932 138.448 1.00 10.00 C ANISOU 4338 CB GLN B 73 1269 1118 1414 -65 -9 217 C ATOM 4339 CG GLN B 73 -36.248 -9.720 138.468 1.00 14.22 C ANISOU 4339 CG GLN B 73 1804 1650 1947 -74 -45 203 C ATOM 4340 CD GLN B 73 -35.788 -9.023 139.724 1.00 21.87 C ANISOU 4340 CD GLN B 73 2815 2608 2885 -74 -56 193 C ATOM 4341 OE1 GLN B 73 -36.218 -9.341 140.833 1.00 17.13 O ANISOU 4341 OE1 GLN B 73 2247 2005 2258 -67 -48 200 O ATOM 4342 NE2 GLN B 73 -34.817 -8.140 139.585 1.00 12.82 N ANISOU 4342 NE2 GLN B 73 1670 1458 1743 -83 -78 178 N HETATM 4343 N MSE B 74 -40.451 -11.470 136.327 1.00 5.29 N ANISOU 4343 N MSE B 74 570 578 862 -28 20 205 N HETATM 4344 CA MSE B 74 -41.825 -12.002 136.402 1.00 3.92 C ANISOU 4344 CA MSE B 74 389 457 642 10 19 133 C HETATM 4345 C MSE B 74 -41.835 -13.483 136.782 1.00 9.55 C ANISOU 4345 C MSE B 74 1125 1067 1436 -57 51 281 C HETATM 4346 O MSE B 74 -42.730 -13.927 137.503 1.00 10.08 O ANISOU 4346 O MSE B 74 1198 1130 1501 -55 73 300 O HETATM 4347 CB MSE B 74 -42.575 -11.770 135.098 1.00 4.06 C ANISOU 4347 CB MSE B 74 390 465 689 13 25 152 C HETATM 4348 CG MSE B 74 -42.962 -10.333 134.890 1.00 7.06 C ANISOU 4348 CG MSE B 74 783 759 1139 -47 87 263 C HETATM 4349 SE MSE B 74 -44.212 -10.119 133.458 0.75 11.67 SE ANISOU 4349 SE MSE B 74 1329 1347 1757 -43 98 270 SE HETATM 4350 CE MSE B 74 -44.539 -8.249 133.633 1.00 9.02 C ANISOU 4350 CE MSE B 74 1009 1006 1410 -33 121 263 C ATOM 4351 N THR B 75 -40.851 -14.256 136.281 1.00 7.67 N ANISOU 4351 N THR B 75 876 831 1207 -62 20 274 N ATOM 4352 CA THR B 75 -40.629 -15.640 136.732 1.00 8.22 C ANISOU 4352 CA THR B 75 947 894 1280 -65 4 284 C ATOM 4353 C THR B 75 -39.141 -15.885 136.897 1.00 13.09 C ANISOU 4353 C THR B 75 1574 1512 1888 -67 -28 271 C ATOM 4354 O THR B 75 -38.332 -15.241 136.217 1.00 12.85 O ANISOU 4354 O THR B 75 1534 1489 1860 -68 -41 254 O ATOM 4355 CB THR B 75 -41.263 -16.674 135.754 1.00 15.90 C ANISOU 4355 CB THR B 75 1888 1865 2288 -68 -1 291 C ATOM 4356 OG1 THR B 75 -40.436 -16.822 134.608 1.00 13.80 O ANISOU 4356 OG1 THR B 75 1603 1604 2035 -68 -26 273 O ATOM 4357 CG2 THR B 75 -42.681 -16.320 135.353 1.00 14.25 C ANISOU 4357 CG2 THR B 75 1663 1656 2096 -66 26 302 C ATOM 4358 N VAL B 76 -38.762 -16.804 137.800 1.00 9.40 N ANISOU 4358 N VAL B 76 1123 1037 1410 -68 -42 281 N ATOM 4359 CA VAL B 76 -37.349 -17.120 138.020 1.00 9.31 C ANISOU 4359 CA VAL B 76 1119 1026 1393 -69 -76 270 C ATOM 4360 C VAL B 76 -37.117 -18.630 138.038 1.00 13.94 C ANISOU 4360 C VAL B 76 1697 1604 1995 -68 -96 280 C ATOM 4361 O VAL B 76 -37.340 -19.282 139.064 1.00 13.48 O ANISOU 4361 O VAL B 76 1661 1537 1925 -68 -96 298 O ATOM 4362 CB VAL B 76 -36.776 -16.428 139.305 1.00 12.72 C ANISOU 4362 CB VAL B 76 1588 1456 1788 -68 -81 268 C ATOM 4363 CG1 VAL B 76 -35.287 -16.716 139.460 1.00 12.49 C ANISOU 4363 CG1 VAL B 76 1561 1426 1758 -69 -120 257 C ATOM 4364 CG2 VAL B 76 -37.032 -14.923 139.280 1.00 12.22 C ANISOU 4364 CG2 VAL B 76 1535 1397 1712 -68 -62 257 C ATOM 4365 N ASP B 77 -36.668 -19.189 136.904 1.00 10.78 N ANISOU 4365 N ASP B 77 1268 1205 1622 -67 -114 269 N ATOM 4366 CA ASP B 77 -36.265 -20.585 136.839 1.00 10.78 C ANISOU 4366 CA ASP B 77 1261 1196 1639 -65 -138 273 C ATOM 4367 C ASP B 77 -35.154 -20.827 137.867 1.00 15.87 C ANISOU 4367 C ASP B 77 1928 1837 2267 -63 -163 274 C ATOM 4368 O ASP B 77 -34.229 -20.023 137.972 1.00 16.40 O ANISOU 4368 O ASP B 77 1999 1912 2322 -63 -175 261 O ATOM 4369 CB ASP B 77 -35.775 -20.935 135.418 1.00 12.25 C ANISOU 4369 CB ASP B 77 1415 1386 1852 -61 -153 255 C ATOM 4370 CG ASP B 77 -35.461 -22.406 135.221 1.00 19.08 C ANISOU 4370 CG ASP B 77 2271 2238 2738 -56 -177 256 C ATOM 4371 OD1 ASP B 77 -34.480 -22.890 135.830 1.00 19.22 O ANISOU 4371 OD1 ASP B 77 2298 2251 2752 -53 -201 256 O ATOM 4372 OD2 ASP B 77 -36.125 -23.044 134.379 1.00 25.02 O ANISOU 4372 OD2 ASP B 77 3007 2986 3514 -55 -176 255 O ATOM 4373 N GLY B 78 -35.309 -21.872 138.675 1.00 13.12 N ANISOU 4373 N GLY B 78 1595 1475 1917 -63 -172 293 N ATOM 4374 CA GLY B 78 -34.391 -22.154 139.779 1.00 13.18 C ANISOU 4374 CA GLY B 78 1628 1476 1904 -61 -196 299 C ATOM 4375 C GLY B 78 -32.985 -22.556 139.361 1.00 17.42 C ANISOU 4375 C GLY B 78 2148 2013 2457 -55 -233 282 C ATOM 4376 O GLY B 78 -32.081 -22.620 140.201 1.00 16.71 O ANISOU 4376 O GLY B 78 2075 1920 2352 -53 -259 284 O ATOM 4377 N GLY B 79 -32.801 -22.826 138.063 1.00 14.67 N ANISOU 4377 N GLY B 79 1766 1669 2138 -52 -237 267 N ATOM 4378 CA GLY B 79 -31.517 -23.278 137.520 1.00 14.68 C ANISOU 4378 CA GLY B 79 1746 1672 2158 -44 -266 251 C ATOM 4379 C GLY B 79 -30.398 -22.253 137.624 1.00 18.44 C ANISOU 4379 C GLY B 79 2221 2161 2626 -45 -278 237 C ATOM 4380 O GLY B 79 -30.654 -21.051 137.754 1.00 17.59 O ANISOU 4380 O GLY B 79 2121 2062 2500 -52 -261 233 O ATOM 4381 N GLY B 80 -29.154 -22.735 137.535 1.00 15.54 N ANISOU 4381 N GLY B 80 1838 1792 2273 -37 -308 228 N ATOM 4382 CA GLY B 80 -27.970 -21.886 137.615 1.00 14.92 C ANISOU 4382 CA GLY B 80 1751 1724 2194 -39 -324 216 C ATOM 4383 C GLY B 80 -27.585 -21.277 136.284 1.00 19.18 C ANISOU 4383 C GLY B 80 2256 2280 2753 -38 -311 198 C ATOM 4384 O GLY B 80 -26.460 -21.473 135.807 1.00 19.46 O ANISOU 4384 O GLY B 80 2264 2320 2808 -31 -328 188 O ATOM 4385 N TRP B 81 -28.517 -20.526 135.666 1.00 14.92 N ANISOU 4385 N TRP B 81 1715 1748 2205 -43 -280 196 N ATOM 4386 CA TRP B 81 -28.267 -19.884 134.374 1.00 13.89 C ANISOU 4386 CA TRP B 81 1556 1633 2089 -42 -264 182 C ATOM 4387 C TRP B 81 -27.574 -18.534 134.563 1.00 15.56 C ANISOU 4387 C TRP B 81 1765 1852 2293 -52 -264 177 C ATOM 4388 O TRP B 81 -27.993 -17.735 135.396 1.00 14.20 O ANISOU 4388 O TRP B 81 1619 1676 2099 -62 -260 182 O ATOM 4389 CB TRP B 81 -29.575 -19.716 133.589 1.00 12.46 C ANISOU 4389 CB TRP B 81 1374 1455 1904 -43 -234 184 C ATOM 4390 CG TRP B 81 -30.322 -21.000 133.382 1.00 13.51 C ANISOU 4390 CG TRP B 81 1508 1577 2047 -36 -235 189 C ATOM 4391 CD1 TRP B 81 -31.396 -21.448 134.095 1.00 16.41 C ANISOU 4391 CD1 TRP B 81 1898 1932 2407 -40 -229 204 C ATOM 4392 CD2 TRP B 81 -29.997 -22.038 132.450 1.00 13.36 C ANISOU 4392 CD2 TRP B 81 1469 1557 2051 -23 -245 178 C ATOM 4393 NE1 TRP B 81 -31.792 -22.681 133.628 1.00 15.99 N ANISOU 4393 NE1 TRP B 81 1836 1868 2372 -33 -236 205 N ATOM 4394 CE2 TRP B 81 -30.946 -23.071 132.622 1.00 17.38 C ANISOU 4394 CE2 TRP B 81 1988 2049 2565 -22 -247 188 C ATOM 4395 CE3 TRP B 81 -28.981 -22.206 131.490 1.00 14.60 C ANISOU 4395 CE3 TRP B 81 1599 1724 2223 -11 -251 162 C ATOM 4396 CZ2 TRP B 81 -30.926 -24.244 131.856 1.00 16.87 C ANISOU 4396 CZ2 TRP B 81 1911 1977 2523 -9 -259 179 C ATOM 4397 CZ3 TRP B 81 -28.972 -23.361 130.720 1.00 16.34 C ANISOU 4397 CZ3 TRP B 81 1808 1938 2461 4 -259 153 C ATOM 4398 CH2 TRP B 81 -29.933 -24.364 130.908 1.00 17.03 C ANISOU 4398 CH2 TRP B 81 1908 2007 2555 4 -265 160 C ATOM 4399 N GLY B 82 -26.516 -18.299 133.784 1.00 11.93 N ANISOU 4399 N GLY B 82 1275 1404 1854 -50 -269 167 N ATOM 4400 CA GLY B 82 -25.714 -17.077 133.869 1.00 11.20 C ANISOU 4400 CA GLY B 82 1173 1318 1763 -61 -273 163 C ATOM 4401 C GLY B 82 -26.456 -15.819 133.458 1.00 12.69 C ANISOU 4401 C GLY B 82 1369 1512 1940 -71 -244 163 C ATOM 4402 O GLY B 82 -26.092 -14.718 133.881 1.00 11.99 O ANISOU 4402 O GLY B 82 1287 1422 1847 -83 -249 162 O ATOM 4403 N THR B 83 -27.517 -15.969 132.626 1.00 8.12 N ANISOU 4403 N THR B 83 789 938 1357 -66 -218 164 N ATOM 4404 CA THR B 83 -28.345 -14.831 132.186 1.00 7.21 C ANISOU 4404 CA THR B 83 681 828 1232 -73 -191 166 C ATOM 4405 C THR B 83 -29.072 -14.196 133.361 1.00 12.35 C ANISOU 4405 C THR B 83 1367 1466 1859 -81 -189 172 C ATOM 4406 O THR B 83 -29.433 -13.020 133.300 1.00 11.79 O ANISOU 4406 O THR B 83 1304 1396 1781 -89 -173 172 O ATOM 4407 CB THR B 83 -29.314 -15.262 131.090 1.00 9.60 C ANISOU 4407 CB THR B 83 975 1137 1536 -64 -169 166 C ATOM 4408 OG1 THR B 83 -29.987 -16.448 131.505 1.00 11.86 O ANISOU 4408 OG1 THR B 83 1273 1413 1820 -57 -176 170 O ATOM 4409 CG2 THR B 83 -28.617 -15.495 129.752 1.00 5.75 C ANISOU 4409 CG2 THR B 83 531 623 1031 -47 -137 160 C ATOM 4410 N LYS B 84 -29.268 -14.974 134.454 1.00 9.20 N ANISOU 4410 N LYS B 84 991 1056 1449 -79 -203 177 N ATOM 4411 CA LYS B 84 -29.834 -14.469 135.705 1.00 8.91 C ANISOU 4411 CA LYS B 84 991 1009 1386 -84 -202 183 C ATOM 4412 C LYS B 84 -28.896 -13.386 136.287 1.00 13.41 C ANISOU 4412 C LYS B 84 1570 1576 1951 -95 -220 175 C ATOM 4413 O LYS B 84 -29.365 -12.392 136.850 1.00 13.92 O ANISOU 4413 O LYS B 84 1659 1633 1997 -100 -211 174 O ATOM 4414 CB LYS B 84 -30.003 -15.627 136.708 1.00 11.09 C ANISOU 4414 CB LYS B 84 1287 1274 1651 -79 -217 192 C ATOM 4415 CG LYS B 84 -30.978 -15.334 137.837 1.00 23.26 C ANISOU 4415 CG LYS B 84 2868 2807 3162 -80 -204 202 C ATOM 4416 CD LYS B 84 -31.133 -16.540 138.787 1.00 28.23 C ANISOU 4416 CD LYS B 84 3518 3428 3781 -75 -216 216 C ATOM 4417 CE LYS B 84 -31.764 -17.740 138.108 1.00 27.43 C ANISOU 4417 CE LYS B 84 3398 3326 3700 -69 -207 225 C ATOM 4418 NZ LYS B 84 -31.888 -18.897 139.033 1.00 26.49 N ANISOU 4418 NZ LYS B 84 3298 3195 3572 -65 -220 241 N ATOM 4419 N ASN B 85 -27.577 -13.548 136.061 1.00 9.18 N ANISOU 4419 N ASN B 85 1010 1043 1436 -97 -245 169 N ATOM 4420 CA ASN B 85 -26.560 -12.593 136.500 1.00 9.15 C ANISOU 4420 CA ASN B 85 1006 1035 1436 -108 -267 162 C ATOM 4421 C ASN B 85 -26.206 -11.621 135.352 1.00 13.00 C ANISOU 4421 C ASN B 85 1464 1532 1945 -116 -251 159 C ATOM 4422 O ASN B 85 -25.151 -10.976 135.385 1.00 12.80 O ANISOU 4422 O ASN B 85 1423 1504 1935 -126 -270 154 O ATOM 4423 CB ASN B 85 -25.306 -13.340 136.970 1.00 8.27 C ANISOU 4423 CB ASN B 85 883 922 1339 -107 -306 161 C ATOM 4424 CG ASN B 85 -25.604 -14.444 137.943 1.00 18.53 C ANISOU 4424 CG ASN B 85 2209 2213 2620 -98 -322 168 C ATOM 4425 OD1 ASN B 85 -25.478 -15.630 137.627 1.00 9.26 O ANISOU 4425 OD1 ASN B 85 1019 1041 1459 -87 -327 172 O ATOM 4426 ND2 ASN B 85 -26.132 -14.084 139.105 1.00 9.07 N ANISOU 4426 ND2 ASN B 85 1053 1004 1389 -100 -326 171 N ATOM 4427 N TYR B 86 -27.088 -11.549 134.320 1.00 9.58 N ANISOU 4427 N TYR B 86 1021 1107 1513 -111 -218 162 N ATOM 4428 CA TYR B 86 -26.920 -10.673 133.139 1.00 9.00 C ANISOU 4428 CA TYR B 86 922 1043 1455 -116 -198 161 C ATOM 4429 C TYR B 86 -25.708 -11.070 132.252 1.00 13.39 C ANISOU 4429 C TYR B 86 1436 1612 2039 -113 -205 160 C ATOM 4430 O TYR B 86 -25.337 -10.317 131.346 1.00 13.52 O ANISOU 4430 O TYR B 86 1431 1637 2070 -119 -190 162 O ATOM 4431 CB TYR B 86 -26.856 -9.173 133.542 1.00 10.09 C ANISOU 4431 CB TYR B 86 1075 1171 1589 -130 -198 159 C ATOM 4432 CG TYR B 86 -28.024 -8.706 134.394 1.00 11.61 C ANISOU 4432 CG TYR B 86 1309 1351 1753 -130 -188 159 C ATOM 4433 CD1 TYR B 86 -29.287 -9.279 134.257 1.00 12.95 C ANISOU 4433 CD1 TYR B 86 1489 1523 1908 -118 -165 164 C ATOM 4434 CD2 TYR B 86 -27.901 -7.604 135.234 1.00 12.75 C ANISOU 4434 CD2 TYR B 86 1478 1479 1887 -140 -198 153 C ATOM 4435 CE1 TYR B 86 -30.366 -8.841 135.018 1.00 12.77 C ANISOU 4435 CE1 TYR B 86 1499 1490 1861 -116 -151 165 C ATOM 4436 CE2 TYR B 86 -28.979 -7.141 135.985 1.00 13.58 C ANISOU 4436 CE2 TYR B 86 1622 1574 1966 -136 -185 152 C ATOM 4437 CZ TYR B 86 -30.212 -7.762 135.873 1.00 21.23 C ANISOU 4437 CZ TYR B 86 2598 2547 2920 -123 -159 159 C ATOM 4438 OH TYR B 86 -31.278 -7.308 136.611 1.00 23.19 O ANISOU 4438 OH TYR B 86 2881 2786 3144 -118 -141 159 O ATOM 4439 N ILE B 87 -25.133 -12.276 132.478 1.00 9.70 N ANISOU 4439 N ILE B 87 958 1146 1580 -104 -224 158 N ATOM 4440 CA ILE B 87 -24.070 -12.798 131.606 1.00 8.94 C ANISOU 4440 CA ILE B 87 823 1064 1512 -96 -227 156 C ATOM 4441 C ILE B 87 -24.713 -13.390 130.354 1.00 12.22 C ANISOU 4441 C ILE B 87 1226 1493 1925 -82 -199 155 C ATOM 4442 O ILE B 87 -25.582 -14.258 130.463 1.00 12.30 O ANISOU 4442 O ILE B 87 1253 1499 1923 -72 -198 155 O ATOM 4443 CB ILE B 87 -23.174 -13.843 132.354 1.00 12.02 C ANISOU 4443 CB ILE B 87 1206 1449 1913 -90 -261 154 C ATOM 4444 CG1 ILE B 87 -22.630 -13.259 133.694 1.00 12.91 C ANISOU 4444 CG1 ILE B 87 1336 1546 2021 -104 -294 154 C ATOM 4445 CG2 ILE B 87 -22.017 -14.336 131.440 1.00 11.92 C ANISOU 4445 CG2 ILE B 87 1148 1450 1931 -80 -261 151 C ATOM 4446 CD1 ILE B 87 -21.901 -14.309 134.612 1.00 17.32 C ANISOU 4446 CD1 ILE B 87 1897 2097 2586 -97 -332 154 C ATOM 4447 N GLN B 88 -24.379 -12.849 129.178 1.00 7.82 N ANISOU 4447 N GLN B 88 643 950 1379 -81 -178 157 N ATOM 4448 CA GLN B 88 -25.034 -13.257 127.935 1.00 7.12 C ANISOU 4448 CA GLN B 88 548 874 1284 -67 -152 155 C ATOM 4449 C GLN B 88 -24.566 -14.609 127.439 1.00 11.23 C ANISOU 4449 C GLN B 88 1050 1401 1814 -47 -158 147 C ATOM 4450 O GLN B 88 -23.371 -14.912 127.487 1.00 10.75 O ANISOU 4450 O GLN B 88 965 1345 1775 -43 -170 145 O ATOM 4451 CB GLN B 88 -24.847 -12.194 126.838 1.00 8.18 C ANISOU 4451 CB GLN B 88 666 1022 1422 -72 -126 161 C ATOM 4452 CG GLN B 88 -25.507 -10.860 127.154 1.00 13.76 C ANISOU 4452 CG GLN B 88 1392 1719 2117 -88 -117 168 C ATOM 4453 CD GLN B 88 -27.010 -10.965 127.207 1.00 22.02 C ANISOU 4453 CD GLN B 88 2467 2760 3142 -84 -107 168 C ATOM 4454 OE1 GLN B 88 -27.694 -10.936 126.183 1.00 16.70 O ANISOU 4454 OE1 GLN B 88 1790 2094 2459 -76 -87 169 O ATOM 4455 NE2 GLN B 88 -27.559 -11.005 128.413 1.00 10.55 N ANISOU 4455 NE2 GLN B 88 1040 1291 1679 -89 -121 167 N ATOM 4456 N ASP B 89 -25.501 -15.409 126.910 1.00 7.58 N ANISOU 4456 N ASP B 89 600 941 1341 -34 -150 142 N ATOM 4457 CA ASP B 89 -25.172 -16.628 126.196 1.00 6.89 C ANISOU 4457 CA ASP B 89 498 859 1262 -12 -152 131 C ATOM 4458 C ASP B 89 -25.265 -16.338 124.699 1.00 11.28 C ANISOU 4458 C ASP B 89 1041 1434 1812 -2 -124 128 C ATOM 4459 O ASP B 89 -26.369 -16.207 124.164 1.00 9.77 O ANISOU 4459 O ASP B 89 864 1243 1604 -1 -112 128 O ATOM 4460 CB ASP B 89 -26.130 -17.778 126.598 1.00 7.65 C ANISOU 4460 CB ASP B 89 615 940 1351 -5 -165 127 C ATOM 4461 CG ASP B 89 -25.790 -19.122 125.952 1.00 11.25 C ANISOU 4461 CG ASP B 89 1060 1398 1818 18 -173 115 C ATOM 4462 OD1 ASP B 89 -25.568 -19.151 124.718 1.00 9.72 O ANISOU 4462 OD1 ASP B 89 851 1220 1624 31 -155 106 O ATOM 4463 OD2 ASP B 89 -25.846 -20.148 126.658 1.00 17.53 O ANISOU 4463 OD2 ASP B 89 1863 2176 2620 23 -195 113 O ATOM 4464 N ASP B 90 -24.105 -16.111 124.047 1.00 8.83 N ANISOU 4464 N ASP B 90 701 1139 1515 4 -113 128 N ATOM 4465 CA ASP B 90 -24.057 -15.718 122.636 1.00 8.58 C ANISOU 4465 CA ASP B 90 658 1128 1475 14 -83 128 C ATOM 4466 C ASP B 90 -24.741 -16.742 121.718 1.00 11.68 C ANISOU 4466 C ASP B 90 1060 1524 1852 37 -79 113 C ATOM 4467 O ASP B 90 -25.339 -16.359 120.708 1.00 10.12 O ANISOU 4467 O ASP B 90 871 1339 1637 42 -59 113 O ATOM 4468 CB ASP B 90 -22.615 -15.486 122.192 1.00 10.97 C ANISOU 4468 CB ASP B 90 925 1447 1797 19 -71 131 C ATOM 4469 CG ASP B 90 -22.511 -14.866 120.821 1.00 18.68 C ANISOU 4469 CG ASP B 90 1891 2445 2762 26 -36 136 C ATOM 4470 OD1 ASP B 90 -23.002 -13.730 120.646 1.00 17.96 O ANISOU 4470 OD1 ASP B 90 1808 2355 2660 10 -22 149 O ATOM 4471 OD2 ASP B 90 -21.965 -15.526 119.912 1.00 24.70 O ANISOU 4471 OD2 ASP B 90 2637 3223 3524 49 -21 127 O ATOM 4472 N GLU B 91 -24.646 -18.044 122.062 1.00 8.89 N ANISOU 4472 N GLU B 91 710 1161 1508 51 -100 101 N ATOM 4473 CA GLU B 91 -25.277 -19.108 121.273 1.00 8.78 C ANISOU 4473 CA GLU B 91 707 1145 1484 72 -102 84 C ATOM 4474 C GLU B 91 -26.815 -18.964 121.297 1.00 12.68 C ANISOU 4474 C GLU B 91 1229 1628 1961 63 -105 87 C ATOM 4475 O GLU B 91 -27.463 -19.152 120.268 1.00 12.30 O ANISOU 4475 O GLU B 91 1189 1586 1897 74 -97 79 O ATOM 4476 CB GLU B 91 -24.834 -20.500 121.788 1.00 10.16 C ANISOU 4476 CB GLU B 91 879 1305 1677 87 -127 72 C ATOM 4477 CG GLU B 91 -25.266 -21.660 120.897 1.00 16.81 C ANISOU 4477 CG GLU B 91 1731 2145 2513 111 -131 52 C ATOM 4478 CD GLU B 91 -26.612 -22.269 121.247 1.00 25.90 C ANISOU 4478 CD GLU B 91 2909 3274 3660 105 -150 50 C ATOM 4479 OE1 GLU B 91 -27.020 -22.173 122.426 1.00 14.38 O ANISOU 4479 OE1 GLU B 91 1459 1799 2207 86 -165 64 O ATOM 4480 OE2 GLU B 91 -27.201 -22.941 120.372 1.00 16.23 O ANISOU 4480 OE2 GLU B 91 1694 2046 2425 120 -153 35 O ATOM 4481 N TRP B 92 -27.381 -18.524 122.457 1.00 9.31 N ANISOU 4481 N TRP B 92 815 1187 1536 41 -116 100 N ATOM 4482 CA TRP B 92 -28.823 -18.257 122.577 1.00 9.26 C ANISOU 4482 CA TRP B 92 830 1171 1517 31 -115 106 C ATOM 4483 C TRP B 92 -29.214 -17.034 121.752 1.00 13.06 C ANISOU 4483 C TRP B 92 1313 1667 1983 26 -92 113 C ATOM 4484 O TRP B 92 -30.143 -17.105 120.948 1.00 12.67 O ANISOU 4484 O TRP B 92 1273 1620 1922 32 -88 110 O ATOM 4485 CB TRP B 92 -29.215 -18.028 124.048 1.00 7.71 C ANISOU 4485 CB TRP B 92 648 957 1325 12 -127 118 C ATOM 4486 CG TRP B 92 -29.174 -19.254 124.912 1.00 8.56 C ANISOU 4486 CG TRP B 92 761 1047 1445 16 -151 115 C ATOM 4487 CD1 TRP B 92 -28.815 -20.518 124.538 1.00 11.42 C ANISOU 4487 CD1 TRP B 92 1117 1404 1817 33 -165 102 C ATOM 4488 CD2 TRP B 92 -29.513 -19.326 126.298 1.00 8.43 C ANISOU 4488 CD2 TRP B 92 761 1014 1429 2 -164 126 C ATOM 4489 NE1 TRP B 92 -28.920 -21.374 125.608 1.00 10.90 N ANISOU 4489 NE1 TRP B 92 1061 1319 1762 30 -187 106 N ATOM 4490 CE2 TRP B 92 -29.340 -20.666 126.704 1.00 12.48 C ANISOU 4490 CE2 TRP B 92 1275 1511 1954 11 -186 122 C ATOM 4491 CE3 TRP B 92 -29.943 -18.380 127.247 1.00 9.64 C ANISOU 4491 CE3 TRP B 92 928 1161 1572 -15 -159 140 C ATOM 4492 CZ2 TRP B 92 -29.600 -21.090 128.013 1.00 11.92 C ANISOU 4492 CZ2 TRP B 92 1221 1424 1885 3 -201 133 C ATOM 4493 CZ3 TRP B 92 -30.192 -18.800 128.542 1.00 11.10 C ANISOU 4493 CZ3 TRP B 92 1130 1330 1756 -22 -173 148 C ATOM 4494 CH2 TRP B 92 -30.003 -20.134 128.919 1.00 11.97 C ANISOU 4494 CH2 TRP B 92 1243 1428 1878 -14 -194 147 C ATOM 4495 N ASN B 93 -28.515 -15.886 121.980 1.00 9.84 N ANISOU 4495 N ASN B 93 894 1266 1577 13 -79 124 N ATOM 4496 CA ASN B 93 -28.816 -14.614 121.302 1.00 9.67 C ANISOU 4496 CA ASN B 93 874 1256 1543 6 -57 135 C ATOM 4497 C ASN B 93 -28.782 -14.748 119.788 1.00 13.28 C ANISOU 4497 C ASN B 93 1327 1733 1987 25 -41 129 C ATOM 4498 O ASN B 93 -29.598 -14.133 119.103 1.00 12.89 O ANISOU 4498 O ASN B 93 1288 1688 1922 24 -30 135 O ATOM 4499 CB ASN B 93 -27.861 -13.509 121.767 1.00 8.39 C ANISOU 4499 CB ASN B 93 700 1097 1392 -10 -49 147 C ATOM 4500 CG ASN B 93 -28.023 -13.131 123.226 1.00 30.26 C ANISOU 4500 CG ASN B 93 3481 3848 4168 -28 -65 153 C ATOM 4501 OD1 ASN B 93 -28.779 -13.756 123.980 1.00 24.82 O ANISOU 4501 OD1 ASN B 93 2809 3145 3476 -29 -79 150 O ATOM 4502 ND2 ASN B 93 -27.317 -12.094 123.651 1.00 21.99 N ANISOU 4502 ND2 ASN B 93 2426 2799 3129 -44 -62 162 N ATOM 4503 N ASN B 94 -27.844 -15.568 119.253 1.00 10.10 N ANISOU 4503 N ASN B 94 909 1340 1588 43 -40 117 N ATOM 4504 CA ASN B 94 -27.761 -15.806 117.811 1.00 9.75 C ANISOU 4504 CA ASN B 94 864 1315 1527 64 -24 109 C ATOM 4505 C ASN B 94 -29.008 -16.541 117.298 1.00 14.04 C ANISOU 4505 C ASN B 94 1429 1850 2054 75 -38 96 C ATOM 4506 O ASN B 94 -29.555 -16.165 116.260 1.00 14.75 O ANISOU 4506 O ASN B 94 1529 1951 2123 83 -27 97 O ATOM 4507 CB ASN B 94 -26.493 -16.590 117.457 1.00 9.49 C ANISOU 4507 CB ASN B 94 810 1293 1502 84 -19 97 C ATOM 4508 CG ASN B 94 -26.330 -16.815 115.970 1.00 24.57 C ANISOU 4508 CG ASN B 94 2721 3223 3389 109 1 87 C ATOM 4509 OD1 ASN B 94 -26.385 -15.880 115.166 1.00 19.74 O ANISOU 4509 OD1 ASN B 94 2111 2628 2760 107 25 100 O ATOM 4510 ND2 ASN B 94 -26.164 -18.064 115.572 1.00 14.76 N ANISOU 4510 ND2 ASN B 94 1482 1980 2146 133 -8 65 N ATOM 4511 N LEU B 95 -29.470 -17.582 118.038 1.00 10.00 N ANISOU 4511 N LEU B 95 925 1319 1556 75 -64 86 N ATOM 4512 CA LEU B 95 -30.684 -18.329 117.667 1.00 9.15 C ANISOU 4512 CA LEU B 95 835 1199 1441 82 -81 75 C ATOM 4513 C LEU B 95 -31.901 -17.406 117.659 1.00 10.97 C ANISOU 4513 C LEU B 95 1078 1427 1664 67 -78 89 C ATOM 4514 O LEU B 95 -32.699 -17.443 116.721 1.00 10.22 O ANISOU 4514 O LEU B 95 993 1335 1554 76 -80 84 O ATOM 4515 CB LEU B 95 -30.924 -19.509 118.644 1.00 9.12 C ANISOU 4515 CB LEU B 95 835 1172 1458 80 -108 68 C ATOM 4516 CG LEU B 95 -29.905 -20.654 118.592 1.00 13.91 C ANISOU 4516 CG LEU B 95 1433 1777 2076 99 -117 51 C ATOM 4517 CD1 LEU B 95 -30.142 -21.630 119.711 1.00 13.89 C ANISOU 4517 CD1 LEU B 95 1434 1748 2095 93 -143 50 C ATOM 4518 CD2 LEU B 95 -29.952 -21.378 117.241 1.00 16.51 C ANISOU 4518 CD2 LEU B 95 1768 2113 2390 125 -118 29 C ATOM 4519 N VAL B 96 -32.033 -16.568 118.701 1.00 7.38 N ANISOU 4519 N VAL B 96 621 964 1218 46 -73 107 N ATOM 4520 CA VAL B 96 -33.135 -15.604 118.828 1.00 7.55 C ANISOU 4520 CA VAL B 96 653 982 1234 33 -67 121 C ATOM 4521 C VAL B 96 -33.098 -14.584 117.671 1.00 11.47 C ANISOU 4521 C VAL B 96 1149 1496 1711 38 -48 128 C ATOM 4522 O VAL B 96 -34.106 -14.389 116.984 1.00 10.09 O ANISOU 4522 O VAL B 96 985 1323 1527 42 -50 129 O ATOM 4523 CB VAL B 96 -33.093 -14.898 120.213 1.00 11.30 C ANISOU 4523 CB VAL B 96 1127 1444 1720 12 -65 135 C ATOM 4524 CG1 VAL B 96 -34.132 -13.787 120.298 1.00 10.46 C ANISOU 4524 CG1 VAL B 96 1030 1334 1609 2 -55 150 C ATOM 4525 CG2 VAL B 96 -33.281 -15.905 121.343 1.00 11.24 C ANISOU 4525 CG2 VAL B 96 1124 1418 1728 8 -84 132 C ATOM 4526 N TRP B 97 -31.916 -13.979 117.434 1.00 9.05 N ANISOU 4526 N TRP B 97 831 1205 1402 38 -29 133 N ATOM 4527 CA TRP B 97 -31.694 -13.006 116.359 1.00 9.39 C ANISOU 4527 CA TRP B 97 873 1266 1427 42 -7 144 C ATOM 4528 C TRP B 97 -32.077 -13.593 114.998 1.00 13.87 C ANISOU 4528 C TRP B 97 1451 1846 1972 64 -9 131 C ATOM 4529 O TRP B 97 -32.881 -12.998 114.276 1.00 13.84 O ANISOU 4529 O TRP B 97 1460 1848 1952 66 -6 139 O ATOM 4530 CB TRP B 97 -30.221 -12.566 116.359 1.00 8.55 C ANISOU 4530 CB TRP B 97 749 1173 1328 39 12 150 C ATOM 4531 CG TRP B 97 -29.827 -11.667 115.222 1.00 9.97 C ANISOU 4531 CG TRP B 97 924 1372 1490 44 38 163 C ATOM 4532 CD1 TRP B 97 -29.382 -12.058 113.992 1.00 13.08 C ANISOU 4532 CD1 TRP B 97 1318 1788 1864 66 53 157 C ATOM 4533 CD2 TRP B 97 -29.588 -10.257 115.304 1.00 9.98 C ANISOU 4533 CD2 TRP B 97 922 1375 1496 27 56 186 C ATOM 4534 NE1 TRP B 97 -28.946 -10.967 113.278 1.00 12.92 N ANISOU 4534 NE1 TRP B 97 1293 1783 1833 63 80 177 N ATOM 4535 CE2 TRP B 97 -29.059 -9.847 114.060 1.00 14.41 C ANISOU 4535 CE2 TRP B 97 1478 1958 2038 38 81 196 C ATOM 4536 CE3 TRP B 97 -29.779 -9.291 116.309 1.00 11.33 C ANISOU 4536 CE3 TRP B 97 1093 1529 1683 3 53 199 C ATOM 4537 CZ2 TRP B 97 -28.757 -8.509 113.779 1.00 14.22 C ANISOU 4537 CZ2 TRP B 97 1450 1939 2015 25 103 220 C ATOM 4538 CZ3 TRP B 97 -29.485 -7.965 116.027 1.00 13.02 C ANISOU 4538 CZ3 TRP B 97 1304 1746 1899 -9 72 221 C ATOM 4539 CH2 TRP B 97 -28.968 -7.587 114.781 1.00 13.99 C ANISOU 4539 CH2 TRP B 97 1420 1889 2006 1 96 232 C ATOM 4540 N GLU B 98 -31.533 -14.785 114.666 1.00 10.53 N ANISOU 4540 N GLU B 98 1025 1428 1547 83 -16 111 N ATOM 4541 CA GLU B 98 -31.790 -15.437 113.379 1.00 10.19 C ANISOU 4541 CA GLU B 98 996 1396 1481 107 -20 95 C ATOM 4542 C GLU B 98 -33.258 -15.818 113.197 1.00 13.19 C ANISOU 4542 C GLU B 98 1393 1762 1857 107 -46 88 C ATOM 4543 O GLU B 98 -33.776 -15.713 112.092 1.00 12.74 O ANISOU 4543 O GLU B 98 1351 1715 1776 120 -48 85 O ATOM 4544 CB GLU B 98 -30.884 -16.673 113.197 1.00 11.69 C ANISOU 4544 CB GLU B 98 1179 1589 1673 127 -24 73 C ATOM 4545 CG GLU B 98 -29.422 -16.325 112.964 1.00 21.20 C ANISOU 4545 CG GLU B 98 2364 2814 2878 134 5 78 C ATOM 4546 CD GLU B 98 -29.141 -15.646 111.637 1.00 38.35 C ANISOU 4546 CD GLU B 98 4541 5012 5018 148 34 86 C ATOM 4547 OE1 GLU B 98 -29.457 -16.244 110.584 1.00 38.30 O ANISOU 4547 OE1 GLU B 98 4553 5015 4986 172 30 68 O ATOM 4548 OE2 GLU B 98 -28.539 -14.549 111.650 1.00 27.31 O ANISOU 4548 OE2 GLU B 98 3129 3626 3622 136 60 108 O ATOM 4549 N GLU B 99 -33.937 -16.253 114.287 1.00 9.54 N ANISOU 4549 N GLU B 99 929 1276 1419 93 -67 88 N ATOM 4550 CA GLU B 99 -35.342 -16.687 114.200 1.00 9.51 C ANISOU 4550 CA GLU B 99 937 1257 1421 91 -92 84 C ATOM 4551 C GLU B 99 -36.301 -15.521 113.897 1.00 13.02 C ANISOU 4551 C GLU B 99 1386 1703 1856 82 -86 102 C ATOM 4552 O GLU B 99 -37.169 -15.659 113.037 1.00 13.50 O ANISOU 4552 O GLU B 99 1459 1766 1906 91 -101 97 O ATOM 4553 CB GLU B 99 -35.774 -17.442 115.472 1.00 10.89 C ANISOU 4553 CB GLU B 99 1106 1406 1624 77 -110 83 C ATOM 4554 CG GLU B 99 -37.127 -18.147 115.336 1.00 20.22 C ANISOU 4554 CG GLU B 99 2295 2570 2817 77 -138 77 C ATOM 4555 CD GLU B 99 -37.194 -19.229 114.268 1.00 33.23 C ANISOU 4555 CD GLU B 99 3953 4217 4454 98 -160 51 C ATOM 4556 OE1 GLU B 99 -36.192 -19.962 114.097 1.00 22.08 O ANISOU 4556 OE1 GLU B 99 2541 2810 3039 112 -159 35 O ATOM 4557 OE2 GLU B 99 -38.282 -19.405 113.675 1.00 23.24 O ANISOU 4557 OE2 GLU B 99 2695 2945 3188 100 -181 47 O ATOM 4558 N TYR B 100 -36.130 -14.363 114.587 1.00 9.65 N ANISOU 4558 N TYR B 100 954 1278 1436 65 -66 123 N ATOM 4559 CA TYR B 100 -36.970 -13.175 114.320 1.00 9.04 C ANISOU 4559 CA TYR B 100 881 1202 1353 58 -59 141 C ATOM 4560 C TYR B 100 -36.798 -12.686 112.887 1.00 12.73 C ANISOU 4560 C TYR B 100 1358 1689 1789 74 -50 143 C ATOM 4561 O TYR B 100 -37.785 -12.441 112.202 1.00 12.48 O ANISOU 4561 O TYR B 100 1337 1658 1749 79 -62 146 O ATOM 4562 CB TYR B 100 -36.657 -12.033 115.309 1.00 9.77 C ANISOU 4562 CB TYR B 100 966 1289 1457 40 -39 160 C ATOM 4563 CG TYR B 100 -37.217 -12.250 116.700 1.00 10.58 C ANISOU 4563 CG TYR B 100 1065 1370 1583 25 -48 163 C ATOM 4564 CD1 TYR B 100 -38.587 -12.401 116.905 1.00 11.91 C ANISOU 4564 CD1 TYR B 100 1237 1526 1763 22 -61 166 C ATOM 4565 CD2 TYR B 100 -36.405 -12.130 117.823 1.00 10.91 C ANISOU 4565 CD2 TYR B 100 1102 1407 1637 13 -40 166 C ATOM 4566 CE1 TYR B 100 -39.116 -12.544 118.186 1.00 12.07 C ANISOU 4566 CE1 TYR B 100 1254 1527 1803 10 -63 172 C ATOM 4567 CE2 TYR B 100 -36.928 -12.238 119.111 1.00 11.61 C ANISOU 4567 CE2 TYR B 100 1192 1477 1742 1 -45 170 C ATOM 4568 CZ TYR B 100 -38.281 -12.469 119.287 1.00 15.70 C ANISOU 4568 CZ TYR B 100 1713 1983 2269 0 -54 173 C ATOM 4569 OH TYR B 100 -38.792 -12.603 120.553 1.00 12.44 O ANISOU 4569 OH TYR B 100 1302 1555 1872 -11 -55 179 O ATOM 4570 N LEU B 101 -35.538 -12.551 112.425 1.00 9.99 N ANISOU 4570 N LEU B 101 1008 1361 1428 82 -29 143 N ATOM 4571 CA LEU B 101 -35.259 -12.076 111.062 1.00 10.05 C ANISOU 4571 CA LEU B 101 1026 1391 1403 97 -14 147 C ATOM 4572 C LEU B 101 -35.726 -13.081 110.004 1.00 13.49 C ANISOU 4572 C LEU B 101 1478 1831 1816 120 -36 125 C ATOM 4573 O LEU B 101 -36.214 -12.677 108.949 1.00 11.96 O ANISOU 4573 O LEU B 101 1300 1648 1596 132 -38 130 O ATOM 4574 CB LEU B 101 -33.766 -11.749 110.887 1.00 10.29 C ANISOU 4574 CB LEU B 101 1045 1439 1427 100 17 153 C ATOM 4575 CG LEU B 101 -33.265 -10.501 111.648 1.00 14.81 C ANISOU 4575 CG LEU B 101 1603 2007 2017 77 38 178 C ATOM 4576 CD1 LEU B 101 -31.783 -10.344 111.503 1.00 15.12 C ANISOU 4576 CD1 LEU B 101 1626 2063 2057 79 64 183 C ATOM 4577 CD2 LEU B 101 -33.981 -9.234 111.166 1.00 17.13 C ANISOU 4577 CD2 LEU B 101 1908 2302 2300 71 45 201 C ATOM 4578 N LYS B 102 -35.647 -14.399 110.324 1.00 10.96 N ANISOU 4578 N LYS B 102 1156 1501 1508 127 -55 101 N ATOM 4579 CA LYS B 102 -36.169 -15.463 109.455 1.00 11.33 C ANISOU 4579 CA LYS B 102 1220 1546 1539 148 -83 76 C ATOM 4580 C LYS B 102 -37.697 -15.308 109.287 1.00 15.93 C ANISOU 4580 C LYS B 102 1812 2115 2126 141 -111 80 C ATOM 4581 O LYS B 102 -38.209 -15.392 108.166 1.00 15.97 O ANISOU 4581 O LYS B 102 1836 2128 2105 157 -126 72 O ATOM 4582 CB LYS B 102 -35.825 -16.853 110.047 1.00 13.77 C ANISOU 4582 CB LYS B 102 1523 1840 1869 152 -100 52 C ATOM 4583 CG LYS B 102 -36.536 -18.021 109.370 1.00 26.05 C ANISOU 4583 CG LYS B 102 3095 3385 3418 168 -136 25 C ATOM 4584 CD LYS B 102 -36.187 -19.354 110.048 1.00 32.06 C ANISOU 4584 CD LYS B 102 3850 4127 4204 170 -153 5 C ATOM 4585 CE LYS B 102 -36.996 -20.509 109.502 1.00 40.30 C ANISOU 4585 CE LYS B 102 4909 5153 5249 182 -193 -21 C ATOM 4586 NZ LYS B 102 -38.440 -20.387 109.846 1.00 46.04 N ANISOU 4586 NZ LYS B 102 5634 5860 5999 163 -219 -10 N ATOM 4587 N GLN B 103 -38.408 -15.004 110.394 1.00 12.56 N ANISOU 4587 N GLN B 103 1371 1669 1732 119 -117 94 N ATOM 4588 CA GLN B 103 -39.863 -14.830 110.367 1.00 12.62 C ANISOU 4588 CA GLN B 103 1381 1662 1752 112 -142 101 C ATOM 4589 C GLN B 103 -40.278 -13.511 109.675 1.00 16.72 C ANISOU 4589 C GLN B 103 1907 2194 2252 113 -131 122 C ATOM 4590 O GLN B 103 -41.285 -13.484 108.962 1.00 15.64 O ANISOU 4590 O GLN B 103 1780 2054 2108 120 -155 121 O ATOM 4591 CB GLN B 103 -40.449 -14.914 111.786 1.00 13.69 C ANISOU 4591 CB GLN B 103 1498 1775 1927 90 -145 111 C ATOM 4592 CG GLN B 103 -40.228 -16.287 112.464 1.00 23.20 C ANISOU 4592 CG GLN B 103 2697 2964 3153 88 -161 93 C ATOM 4593 CD GLN B 103 -40.970 -17.419 111.764 1.00 27.13 C ANISOU 4593 CD GLN B 103 3203 3450 3653 99 -199 71 C ATOM 4594 OE1 GLN B 103 -41.976 -17.212 111.074 1.00 17.45 O ANISOU 4594 OE1 GLN B 103 1983 2223 2424 102 -219 73 O ATOM 4595 NE2 GLN B 103 -40.557 -18.643 112.031 1.00 19.85 N ANISOU 4595 NE2 GLN B 103 2282 2517 2743 103 -213 52 N ATOM 4596 N ILE B 104 -39.503 -12.415 109.896 1.00 13.49 N ANISOU 4596 N ILE B 104 1494 1796 1836 106 -97 142 N ATOM 4597 CA ILE B 104 -39.749 -11.127 109.215 1.00 13.33 C ANISOU 4597 CA ILE B 104 1481 1786 1796 108 -84 164 C ATOM 4598 C ILE B 104 -39.562 -11.284 107.697 1.00 18.51 C ANISOU 4598 C ILE B 104 2160 2463 2410 131 -88 156 C ATOM 4599 O ILE B 104 -40.419 -10.853 106.921 1.00 18.90 O ANISOU 4599 O ILE B 104 2222 2514 2445 138 -104 164 O ATOM 4600 CB ILE B 104 -38.832 -9.996 109.792 1.00 15.62 C ANISOU 4600 CB ILE B 104 1762 2081 2092 94 -47 185 C ATOM 4601 CG1 ILE B 104 -39.142 -9.715 111.295 1.00 15.20 C ANISOU 4601 CG1 ILE B 104 1694 2007 2076 72 -45 193 C ATOM 4602 CG2 ILE B 104 -38.931 -8.706 108.940 1.00 16.43 C ANISOU 4602 CG2 ILE B 104 1875 2195 2172 97 -32 209 C ATOM 4603 CD1 ILE B 104 -40.575 -9.174 111.579 1.00 23.79 C ANISOU 4603 CD1 ILE B 104 2780 3078 3181 66 -59 205 C ATOM 4604 N ALA B 105 -38.441 -11.922 107.278 1.00 15.37 N ANISOU 4604 N ALA B 105 1766 2080 1992 145 -75 141 N ATOM 4605 CA ALA B 105 -38.158 -12.172 105.860 1.00 15.32 C ANISOU 4605 CA ALA B 105 1784 2096 1941 171 -75 130 C ATOM 4606 C ALA B 105 -39.278 -12.980 105.223 1.00 17.15 C ANISOU 4606 C ALA B 105 2033 2318 2164 184 -119 110 C ATOM 4607 O ALA B 105 -39.658 -12.713 104.087 1.00 17.01 O ANISOU 4607 O ALA B 105 2038 2313 2111 200 -129 111 O ATOM 4608 CB ALA B 105 -36.833 -12.911 105.714 1.00 16.23 C ANISOU 4608 CB ALA B 105 1898 2226 2044 185 -54 113 C ATOM 4609 N SER B 106 -39.834 -13.949 105.973 1.00 12.75 N ANISOU 4609 N SER B 106 1466 1739 1641 175 -148 92 N ATOM 4610 CA SER B 106 -40.933 -14.781 105.491 1.00 12.98 C ANISOU 4610 CA SER B 106 1506 1754 1672 183 -194 72 C ATOM 4611 C SER B 106 -42.206 -13.943 105.253 1.00 17.33 C ANISOU 4611 C SER B 106 2057 2298 2228 176 -213 92 C ATOM 4612 O SER B 106 -42.843 -14.078 104.204 1.00 18.58 O ANISOU 4612 O SER B 106 2236 2460 2362 191 -243 84 O ATOM 4613 CB SER B 106 -41.215 -15.910 106.474 1.00 15.37 C ANISOU 4613 CB SER B 106 1793 2032 2016 171 -216 56 C ATOM 4614 OG SER B 106 -42.229 -16.767 105.988 1.00 21.01 O ANISOU 4614 OG SER B 106 2517 2730 2736 178 -262 36 O ATOM 4615 N ILE B 107 -42.543 -13.030 106.207 1.00 13.01 N ANISOU 4615 N ILE B 107 1490 1742 1712 155 -197 118 N ATOM 4616 CA ILE B 107 -43.697 -12.124 106.050 1.00 12.27 C ANISOU 4616 CA ILE B 107 1393 1641 1626 149 -210 140 C ATOM 4617 C ILE B 107 -43.485 -11.191 104.851 1.00 16.35 C ANISOU 4617 C ILE B 107 1933 2180 2099 165 -200 154 C ATOM 4618 O ILE B 107 -44.432 -10.913 104.117 1.00 16.34 O ANISOU 4618 O ILE B 107 1943 2178 2089 172 -228 159 O ATOM 4619 CB ILE B 107 -43.976 -11.324 107.360 1.00 14.47 C ANISOU 4619 CB ILE B 107 1647 1906 1945 126 -189 163 C ATOM 4620 CG1 ILE B 107 -44.182 -12.273 108.556 1.00 14.16 C ANISOU 4620 CG1 ILE B 107 1588 1847 1946 111 -197 151 C ATOM 4621 CG2 ILE B 107 -45.184 -10.376 107.178 1.00 14.08 C ANISOU 4621 CG2 ILE B 107 1594 1849 1907 123 -202 184 C ATOM 4622 CD1 ILE B 107 -44.201 -11.575 109.925 1.00 20.15 C ANISOU 4622 CD1 ILE B 107 2327 2594 2736 91 -171 170 C ATOM 4623 N ASN B 108 -42.217 -10.743 104.625 1.00 12.26 N ANISOU 4623 N ASN B 108 1423 1683 1554 170 -161 161 N ATOM 4624 CA ASN B 108 -41.883 -9.879 103.482 1.00 12.66 C ANISOU 4624 CA ASN B 108 1495 1754 1559 184 -145 178 C ATOM 4625 C ASN B 108 -42.185 -10.576 102.148 1.00 18.27 C ANISOU 4625 C ASN B 108 2238 2477 2228 210 -176 158 C ATOM 4626 O ASN B 108 -42.769 -9.965 101.258 1.00 18.54 O ANISOU 4626 O ASN B 108 2291 2518 2237 221 -190 171 O ATOM 4627 CB ASN B 108 -40.409 -9.436 103.540 1.00 12.64 C ANISOU 4627 CB ASN B 108 1491 1771 1542 184 -96 189 C ATOM 4628 CG ASN B 108 -40.103 -8.480 104.675 1.00 27.37 C ANISOU 4628 CG ASN B 108 3331 3625 3441 159 -68 213 C ATOM 4629 OD1 ASN B 108 -40.997 -7.851 105.254 1.00 19.66 O ANISOU 4629 OD1 ASN B 108 2346 2632 2494 145 -78 227 O ATOM 4630 ND2 ASN B 108 -38.822 -8.282 104.952 1.00 16.04 N ANISOU 4630 ND2 ASN B 108 1887 2202 2005 154 -31 218 N ATOM 4631 N ILE B 109 -41.820 -11.873 102.028 1.00 15.75 N ANISOU 4631 N ILE B 109 1924 2158 1902 222 -189 124 N ATOM 4632 CA ILE B 109 -42.111 -12.668 100.818 1.00 16.70 C ANISOU 4632 CA ILE B 109 2077 2286 1983 248 -223 98 C ATOM 4633 C ILE B 109 -43.634 -12.659 100.515 1.00 22.18 C ANISOU 4633 C ILE B 109 2775 2963 2689 246 -275 98 C ATOM 4634 O ILE B 109 -44.030 -12.477 99.363 1.00 22.41 O ANISOU 4634 O ILE B 109 2834 3003 2678 265 -297 97 O ATOM 4635 CB ILE B 109 -41.552 -14.141 100.963 1.00 19.59 C ANISOU 4635 CB ILE B 109 2445 2647 2352 258 -232 60 C ATOM 4636 CG1 ILE B 109 -39.986 -14.154 101.169 1.00 19.91 C ANISOU 4636 CG1 ILE B 109 2480 2707 2380 263 -180 60 C ATOM 4637 CG2 ILE B 109 -41.975 -15.027 99.768 1.00 20.11 C ANISOU 4637 CG2 ILE B 109 2546 2715 2380 285 -274 28 C ATOM 4638 CD1 ILE B 109 -39.140 -13.630 99.937 1.00 26.79 C ANISOU 4638 CD1 ILE B 109 3379 3612 3190 289 -147 68 C ATOM 4639 N VAL B 110 -44.477 -12.794 101.573 1.00 19.17 N ANISOU 4639 N VAL B 110 2364 2555 2364 223 -294 102 N ATOM 4640 CA VAL B 110 -45.945 -12.807 101.426 1.00 19.24 C ANISOU 4640 CA VAL B 110 2368 2546 2397 218 -342 104 C ATOM 4641 C VAL B 110 -46.469 -11.447 100.940 1.00 23.03 C ANISOU 4641 C VAL B 110 2854 3034 2863 220 -339 137 C ATOM 4642 O VAL B 110 -47.274 -11.398 100.009 1.00 23.50 O ANISOU 4642 O VAL B 110 2932 3094 2903 233 -378 135 O ATOM 4643 CB VAL B 110 -46.652 -13.258 102.738 1.00 23.12 C ANISOU 4643 CB VAL B 110 2822 3009 2954 194 -354 104 C ATOM 4644 CG1 VAL B 110 -48.173 -13.251 102.572 1.00 23.27 C ANISOU 4644 CG1 VAL B 110 2831 3010 3002 189 -402 109 C ATOM 4645 CG2 VAL B 110 -46.162 -14.636 103.177 1.00 22.79 C ANISOU 4645 CG2 VAL B 110 2777 2957 2926 192 -361 73 C ATOM 4646 N ILE B 111 -45.990 -10.340 101.553 1.00 18.94 N ANISOU 4646 N ILE B 111 2321 2520 2354 208 -294 166 N ATOM 4647 CA ILE B 111 -46.402 -8.987 101.147 1.00 18.31 C ANISOU 4647 CA ILE B 111 2247 2446 2264 209 -286 199 C ATOM 4648 C ILE B 111 -45.955 -8.684 99.707 1.00 22.70 C ANISOU 4648 C ILE B 111 2843 3028 2755 234 -285 203 C ATOM 4649 O ILE B 111 -46.788 -8.363 98.865 1.00 22.01 O ANISOU 4649 O ILE B 111 2773 2941 2650 246 -318 210 O ATOM 4650 CB ILE B 111 -45.891 -7.904 102.151 1.00 20.16 C ANISOU 4650 CB ILE B 111 2460 2677 2524 190 -239 227 C ATOM 4651 CG1 ILE B 111 -46.330 -8.228 103.586 1.00 19.20 C ANISOU 4651 CG1 ILE B 111 2303 2532 2460 168 -238 223 C ATOM 4652 CG2 ILE B 111 -46.362 -6.492 101.725 1.00 20.99 C ANISOU 4652 CG2 ILE B 111 2571 2783 2621 192 -234 262 C ATOM 4653 CD1 ILE B 111 -45.670 -7.340 104.672 1.00 23.29 C ANISOU 4653 CD1 ILE B 111 2804 3046 3001 150 -192 243 C ATOM 4654 N ARG B 112 -44.636 -8.846 99.416 1.00 20.01 N ANISOU 4654 N ARG B 112 2516 2708 2378 243 -247 197 N ATOM 4655 CA ARG B 112 -44.076 -8.538 98.087 1.00 20.53 C ANISOU 4655 CA ARG B 112 2621 2801 2379 267 -236 203 C ATOM 4656 C ARG B 112 -44.805 -9.297 96.947 1.00 25.23 C ANISOU 4656 C ARG B 112 3249 3399 2937 291 -289 178 C ATOM 4657 O ARG B 112 -45.084 -8.706 95.899 1.00 23.98 O ANISOU 4657 O ARG B 112 3121 3254 2735 308 -300 194 O ATOM 4658 CB ARG B 112 -42.561 -8.829 98.051 1.00 19.62 C ANISOU 4658 CB ARG B 112 2510 2707 2239 274 -187 196 C ATOM 4659 CG ARG B 112 -41.830 -8.118 96.900 1.00 28.29 C ANISOU 4659 CG ARG B 112 3638 3834 3275 294 -155 217 C ATOM 4660 CD ARG B 112 -40.332 -8.396 96.912 1.00 37.83 C ANISOU 4660 CD ARG B 112 4844 5063 4465 300 -104 212 C ATOM 4661 NE ARG B 112 -40.007 -9.697 96.323 1.00 43.37 N ANISOU 4661 NE ARG B 112 5569 5776 5134 325 -118 171 N ATOM 4662 CZ ARG B 112 -39.680 -9.868 95.044 1.00 61.84 C ANISOU 4662 CZ ARG B 112 7948 8141 7409 355 -113 165 C ATOM 4663 NH1 ARG B 112 -39.650 -8.830 94.215 1.00 49.23 N ANISOU 4663 NH1 ARG B 112 6372 6560 5771 364 -94 199 N ATOM 4664 NH2 ARG B 112 -39.396 -11.078 94.581 1.00 50.97 N ANISOU 4664 NH2 ARG B 112 6592 6770 6005 379 -127 125 N ATOM 4665 N SER B 113 -45.119 -10.611 97.166 1.00 23.38 N ANISOU 4665 N SER B 113 3011 3152 2721 293 -324 141 N ATOM 4666 CA ASER B 113 -45.783 -11.441 96.153 0.50 23.83 C ANISOU 4666 CA ASER B 113 3100 3208 2748 314 -380 112 C ATOM 4667 CA BSER B 113 -45.782 -11.438 96.151 0.50 23.84 C ANISOU 4667 CA BSER B 113 3101 3208 2748 314 -379 112 C ATOM 4668 C SER B 113 -47.223 -10.974 95.880 1.00 28.66 C ANISOU 4668 C SER B 113 3710 3804 3377 310 -431 126 C ATOM 4669 O SER B 113 -47.615 -10.833 94.719 1.00 28.52 O ANISOU 4669 O SER B 113 3727 3796 3313 332 -462 124 O ATOM 4670 CB ASER B 113 -45.774 -12.907 96.573 0.50 27.08 C ANISOU 4670 CB ASER B 113 3503 3602 3183 313 -405 70 C ATOM 4671 CB BSER B 113 -45.768 -12.905 96.564 0.50 27.10 C ANISOU 4671 CB BSER B 113 3506 3605 3186 313 -405 70 C ATOM 4672 OG ASER B 113 -46.430 -13.723 95.618 0.50 35.16 O ANISOU 4672 OG ASER B 113 4557 4620 4180 332 -463 40 O ATOM 4673 OG BSER B 113 -44.442 -13.371 96.756 0.50 34.71 O ANISOU 4673 OG BSER B 113 4472 4583 4133 320 -361 57 O ATOM 4674 N LEU B 114 -48.018 -10.750 96.953 1.00 26.10 N ANISOU 4674 N LEU B 114 3343 3455 3119 285 -440 139 N ATOM 4675 CA LEU B 114 -49.425 -10.337 96.811 1.00 25.95 C ANISOU 4675 CA LEU B 114 3314 3419 3128 280 -487 152 C ATOM 4676 C LEU B 114 -49.559 -8.918 96.246 1.00 31.46 C ANISOU 4676 C LEU B 114 4025 4130 3799 287 -473 191 C ATOM 4677 O LEU B 114 -50.443 -8.670 95.427 1.00 31.33 O ANISOU 4677 O LEU B 114 4024 4111 3769 299 -518 197 O ATOM 4678 CB LEU B 114 -50.171 -10.454 98.157 1.00 25.14 C ANISOU 4678 CB LEU B 114 3161 3288 3103 252 -492 158 C ATOM 4679 CG LEU B 114 -50.273 -11.868 98.750 1.00 28.34 C ANISOU 4679 CG LEU B 114 3550 3675 3542 243 -514 124 C ATOM 4680 CD1 LEU B 114 -50.855 -11.828 100.129 1.00 27.77 C ANISOU 4680 CD1 LEU B 114 3430 3580 3542 216 -505 136 C ATOM 4681 CD2 LEU B 114 -51.093 -12.789 97.851 1.00 28.93 C ANISOU 4681 CD2 LEU B 114 3643 3740 3607 256 -583 96 C ATOM 4682 N THR B 115 -48.684 -7.979 96.690 1.00 28.98 N ANISOU 4682 N THR B 115 3704 3826 3481 279 -413 218 N ATOM 4683 CA THR B 115 -48.699 -6.593 96.182 1.00 29.48 C ANISOU 4683 CA THR B 115 3781 3900 3521 285 -395 257 C ATOM 4684 C THR B 115 -48.376 -6.555 94.687 1.00 33.95 C ANISOU 4684 C THR B 115 4399 4492 4011 314 -405 257 C ATOM 4685 O THR B 115 -48.960 -5.761 93.952 1.00 33.46 O ANISOU 4685 O THR B 115 4354 4432 3927 324 -425 281 O ATOM 4686 CB THR B 115 -47.728 -5.705 96.986 1.00 40.13 C ANISOU 4686 CB THR B 115 5111 5252 4884 269 -330 283 C ATOM 4687 OG1 THR B 115 -46.449 -6.335 97.032 1.00 42.69 O ANISOU 4687 OG1 THR B 115 5444 5593 5184 271 -293 265 O ATOM 4688 CG2 THR B 115 -48.222 -5.426 98.396 1.00 39.25 C ANISOU 4688 CG2 THR B 115 4955 5114 4843 243 -322 291 C ATOM 4689 N GLU B 116 -47.451 -7.429 94.235 1.00 31.38 N ANISOU 4689 N GLU B 116 4097 4184 3642 328 -391 229 N ATOM 4690 CA GLU B 116 -47.071 -7.510 92.826 1.00 31.97 C ANISOU 4690 CA GLU B 116 4224 4285 3639 359 -397 225 C ATOM 4691 C GLU B 116 -48.162 -8.207 91.996 1.00 35.12 C ANISOU 4691 C GLU B 116 4647 4675 4019 376 -472 199 C ATOM 4692 O GLU B 116 -48.495 -7.739 90.904 1.00 35.64 O ANISOU 4692 O GLU B 116 4751 4754 4035 396 -495 212 O ATOM 4693 CB GLU B 116 -45.714 -8.240 92.668 1.00 33.51 C ANISOU 4693 CB GLU B 116 4434 4501 3796 371 -354 202 C ATOM 4694 CG GLU B 116 -45.230 -8.342 91.223 1.00 45.71 C ANISOU 4694 CG GLU B 116 6036 6077 5257 405 -352 196 C ATOM 4695 CD GLU B 116 -45.017 -7.010 90.524 1.00 74.06 C ANISOU 4695 CD GLU B 116 9649 9686 8806 413 -324 243 C ATOM 4696 OE1 GLU B 116 -44.363 -6.123 91.119 1.00 73.45 O ANISOU 4696 OE1 GLU B 116 9547 9612 8749 396 -270 276 O ATOM 4697 OE2 GLU B 116 -45.450 -6.878 89.356 1.00 71.25 O ANISOU 4697 OE2 GLU B 116 9337 9342 8395 437 -356 246 O ATOM 4698 N LYS B 117 -48.728 -9.323 92.522 1.00 30.32 N ANISOU 4698 N LYS B 117 4019 4046 3454 367 -513 164 N ATOM 4699 CA LYS B 117 -49.773 -10.083 91.818 1.00 30.09 C ANISOU 4699 CA LYS B 117 4010 4005 3419 379 -589 137 C ATOM 4700 C LYS B 117 -51.070 -9.263 91.694 1.00 32.75 C ANISOU 4700 C LYS B 117 4334 4327 3783 373 -632 164 C ATOM 4701 O LYS B 117 -51.478 -8.926 90.582 1.00 33.31 O ANISOU 4701 O LYS B 117 4442 4408 3805 394 -666 172 O ATOM 4702 CB LYS B 117 -50.041 -11.428 92.526 1.00 32.30 C ANISOU 4702 CB LYS B 117 4264 4260 3747 366 -618 97 C ATOM 4703 N ASP B 118 -51.700 -8.919 92.844 1.00 27.26 N ANISOU 4703 N ASP B 118 3586 3608 3164 346 -628 181 N ATOM 4704 CA ASP B 118 -52.914 -8.089 92.870 1.00 26.65 C ANISOU 4704 CA ASP B 118 3489 3516 3123 340 -663 210 C ATOM 4705 C ASP B 118 -53.111 -7.498 94.269 1.00 30.73 C ANISOU 4705 C ASP B 118 3950 4014 3712 312 -626 233 C ATOM 4706 O ASP B 118 -53.767 -8.114 95.116 1.00 30.10 O ANISOU 4706 O ASP B 118 3831 3911 3694 294 -646 220 O ATOM 4707 CB ASP B 118 -54.158 -8.916 92.443 1.00 28.03 C ANISOU 4707 CB ASP B 118 3662 3671 3319 344 -746 185 C ATOM 4708 CG ASP B 118 -55.419 -8.078 92.193 1.00 25.83 C ANISOU 4708 CG ASP B 118 3368 3379 3066 344 -790 214 C ATOM 4709 OD1 ASP B 118 -55.455 -6.903 92.642 1.00 21.03 O ANISOU 4709 OD1 ASP B 118 2741 2771 2479 337 -753 252 O ATOM 4710 OD2 ASP B 118 -56.386 -8.621 91.618 1.00 29.99 O ANISOU 4710 OD2 ASP B 118 3901 3894 3601 351 -862 197 O ATOM 4711 N LYS B 119 -52.505 -6.316 94.525 1.00 27.65 N ANISOU 4711 N LYS B 119 3559 3634 3313 309 -571 268 N ATOM 4712 CA LYS B 119 -52.568 -5.657 95.840 1.00 27.06 C ANISOU 4712 CA LYS B 119 3439 3543 3300 285 -531 290 C ATOM 4713 C LYS B 119 -54.005 -5.380 96.269 1.00 29.41 C ANISOU 4713 C LYS B 119 3700 3815 3659 276 -571 302 C ATOM 4714 O LYS B 119 -54.322 -5.476 97.451 1.00 27.98 O ANISOU 4714 O LYS B 119 3478 3616 3539 256 -556 302 O ATOM 4715 CB LYS B 119 -51.756 -4.351 95.828 1.00 30.08 C ANISOU 4715 CB LYS B 119 3833 3938 3658 285 -476 326 C ATOM 4716 N ASP B 120 -54.879 -5.057 95.304 1.00 26.01 N ANISOU 4716 N ASP B 120 3287 3384 3213 292 -622 312 N ATOM 4717 CA ASP B 120 -56.268 -4.714 95.581 1.00 25.56 C ANISOU 4717 CA ASP B 120 3194 3304 3214 288 -662 326 C ATOM 4718 C ASP B 120 -57.093 -5.932 96.049 1.00 28.40 C ANISOU 4718 C ASP B 120 3522 3645 3626 276 -706 297 C ATOM 4719 O ASP B 120 -57.895 -5.803 96.971 1.00 28.04 O ANISOU 4719 O ASP B 120 3428 3577 3648 261 -706 307 O ATOM 4720 CB ASP B 120 -56.917 -4.053 94.351 1.00 27.89 C ANISOU 4720 CB ASP B 120 3518 3604 3474 310 -708 346 C ATOM 4721 CG ASP B 120 -56.248 -2.743 93.933 1.00 38.81 C ANISOU 4721 CG ASP B 120 4930 5002 4814 320 -666 382 C ATOM 4722 OD1 ASP B 120 -55.004 -2.634 94.078 1.00 38.07 O ANISOU 4722 OD1 ASP B 120 4854 4925 4686 317 -610 382 O ATOM 4723 OD2 ASP B 120 -56.952 -1.866 93.389 1.00 46.64 O ANISOU 4723 OD2 ASP B 120 5927 5988 5804 332 -692 410 O ATOM 4724 N ALA B 121 -56.890 -7.110 95.414 1.00 24.47 N ANISOU 4724 N ALA B 121 3049 3152 3097 283 -741 262 N ATOM 4725 CA ALA B 121 -57.651 -8.329 95.760 1.00 23.98 C ANISOU 4725 CA ALA B 121 2959 3069 3084 271 -787 233 C ATOM 4726 C ALA B 121 -57.223 -8.919 97.115 1.00 27.22 C ANISOU 4726 C ALA B 121 3334 3469 3541 247 -743 223 C ATOM 4727 O ALA B 121 -58.054 -9.483 97.829 1.00 26.51 O ANISOU 4727 O ALA B 121 3202 3356 3515 231 -765 218 O ATOM 4728 CB ALA B 121 -57.501 -9.369 94.667 1.00 24.96 C ANISOU 4728 CB ALA B 121 3126 3200 3158 287 -838 197 C ATOM 4729 N TYR B 122 -55.927 -8.800 97.462 1.00 23.45 N ANISOU 4729 N TYR B 122 2873 3008 3030 246 -683 221 N ATOM 4730 CA TYR B 122 -55.413 -9.327 98.733 1.00 23.06 C ANISOU 4730 CA TYR B 122 2795 2949 3017 225 -641 212 C ATOM 4731 C TYR B 122 -55.111 -8.196 99.728 1.00 24.66 C ANISOU 4731 C TYR B 122 2974 3152 3242 213 -580 243 C ATOM 4732 O TYR B 122 -54.201 -8.322 100.543 1.00 23.46 O ANISOU 4732 O TYR B 122 2818 3005 3093 203 -532 239 O ATOM 4733 CB TYR B 122 -54.157 -10.203 98.494 1.00 25.09 C ANISOU 4733 CB TYR B 122 3083 3221 3227 231 -622 182 C ATOM 4734 CG TYR B 122 -54.449 -11.473 97.720 1.00 28.90 C ANISOU 4734 CG TYR B 122 3586 3699 3695 241 -681 145 C ATOM 4735 CD1 TYR B 122 -54.859 -12.633 98.372 1.00 31.30 C ANISOU 4735 CD1 TYR B 122 3864 3980 4049 225 -705 123 C ATOM 4736 CD2 TYR B 122 -54.315 -11.516 96.335 1.00 30.63 C ANISOU 4736 CD2 TYR B 122 3854 3934 3850 267 -713 133 C ATOM 4737 CE1 TYR B 122 -55.137 -13.803 97.665 1.00 33.26 C ANISOU 4737 CE1 TYR B 122 4132 4219 4287 233 -762 88 C ATOM 4738 CE2 TYR B 122 -54.598 -12.678 95.615 1.00 32.24 C ANISOU 4738 CE2 TYR B 122 4079 4130 4039 277 -770 96 C ATOM 4739 CZ TYR B 122 -55.010 -13.820 96.285 1.00 41.22 C ANISOU 4739 CZ TYR B 122 5189 5243 5230 260 -796 73 C ATOM 4740 OH TYR B 122 -55.284 -14.970 95.582 1.00 44.91 O ANISOU 4740 OH TYR B 122 5679 5699 5685 269 -855 35 O ATOM 4741 N ALA B 123 -55.928 -7.113 99.701 1.00 20.77 N ANISOU 4741 N ALA B 123 2467 2653 2772 216 -586 273 N ATOM 4742 CA ALA B 123 -55.716 -5.939 100.563 1.00 19.75 C ANISOU 4742 CA ALA B 123 2320 2521 2663 208 -533 303 C ATOM 4743 C ALA B 123 -55.865 -6.266 102.060 1.00 22.94 C ANISOU 4743 C ALA B 123 2682 2908 3126 186 -504 300 C ATOM 4744 O ALA B 123 -55.179 -5.666 102.880 1.00 22.01 O ANISOU 4744 O ALA B 123 2560 2792 3011 177 -452 311 O ATOM 4745 CB ALA B 123 -56.667 -4.821 100.173 1.00 20.41 C ANISOU 4745 CB ALA B 123 2396 2597 2761 218 -552 333 C ATOM 4746 N ASN B 124 -56.769 -7.216 102.414 1.00 19.33 N ANISOU 4746 N ASN B 124 2195 2434 2716 177 -539 287 N ATOM 4747 CA ASN B 124 -56.971 -7.616 103.823 1.00 18.30 C ANISOU 4747 CA ASN B 124 2026 2287 2640 157 -512 286 C ATOM 4748 C ASN B 124 -55.844 -8.522 104.306 1.00 21.25 C ANISOU 4748 C ASN B 124 2411 2667 2994 147 -486 262 C ATOM 4749 O ASN B 124 -55.468 -8.471 105.482 1.00 21.10 O ANISOU 4749 O ASN B 124 2376 2643 2998 134 -443 267 O ATOM 4750 CB ASN B 124 -58.328 -8.301 104.006 1.00 18.02 C ANISOU 4750 CB ASN B 124 1952 2231 2664 150 -556 284 C ATOM 4751 CG ASN B 124 -59.505 -7.399 103.702 1.00 24.79 C ANISOU 4751 CG ASN B 124 2788 3080 3550 158 -580 309 C ATOM 4752 OD1 ASN B 124 -59.572 -6.253 104.150 1.00 15.47 O ANISOU 4752 OD1 ASN B 124 1600 1899 2380 162 -544 333 O ATOM 4753 ND2 ASN B 124 -60.488 -7.925 102.984 1.00 16.39 N ANISOU 4753 ND2 ASN B 124 1714 2007 2507 162 -641 303 N ATOM 4754 N THR B 125 -55.303 -9.354 103.405 1.00 16.58 N ANISOU 4754 N THR B 125 1851 2086 2362 156 -512 237 N ATOM 4755 CA THR B 125 -54.177 -10.231 103.722 1.00 15.30 C ANISOU 4755 CA THR B 125 1703 1931 2179 151 -490 214 C ATOM 4756 C THR B 125 -52.889 -9.400 103.884 1.00 17.86 C ANISOU 4756 C THR B 125 2048 2275 2465 154 -434 224 C ATOM 4757 O THR B 125 -52.105 -9.648 104.801 1.00 16.41 O ANISOU 4757 O THR B 125 1857 2091 2288 143 -397 219 O ATOM 4758 CB THR B 125 -54.022 -11.306 102.627 1.00 17.22 C ANISOU 4758 CB THR B 125 1975 2179 2388 164 -535 183 C ATOM 4759 OG1 THR B 125 -55.290 -11.907 102.379 1.00 16.38 O ANISOU 4759 OG1 THR B 125 1850 2053 2320 161 -593 176 O ATOM 4760 CG2 THR B 125 -53.019 -12.359 102.996 1.00 14.00 C ANISOU 4760 CG2 THR B 125 1576 1773 1969 160 -519 157 C ATOM 4761 N ILE B 126 -52.695 -8.392 103.001 1.00 14.05 N ANISOU 4761 N ILE B 126 1590 1807 1943 169 -430 241 N ATOM 4762 CA ILE B 126 -51.525 -7.510 103.049 1.00 13.28 C ANISOU 4762 CA ILE B 126 1510 1726 1810 171 -379 255 C ATOM 4763 C ILE B 126 -51.573 -6.612 104.277 1.00 16.25 C ANISOU 4763 C ILE B 126 1859 2090 2224 155 -339 277 C ATOM 4764 O ILE B 126 -50.565 -6.472 104.974 1.00 15.51 O ANISOU 4764 O ILE B 126 1767 2002 2126 146 -297 277 O ATOM 4765 CB ILE B 126 -51.399 -6.693 101.734 1.00 16.61 C ANISOU 4765 CB ILE B 126 1965 2165 2181 191 -388 269 C ATOM 4766 CG1 ILE B 126 -51.167 -7.639 100.519 1.00 17.70 C ANISOU 4766 CG1 ILE B 126 2136 2317 2271 209 -423 243 C ATOM 4767 CG2 ILE B 126 -50.283 -5.642 101.844 1.00 16.76 C ANISOU 4767 CG2 ILE B 126 1996 2197 2173 189 -334 290 C ATOM 4768 CD1 ILE B 126 -51.433 -6.996 99.149 1.00 24.79 C ANISOU 4768 CD1 ILE B 126 3068 3229 3121 230 -446 256 C ATOM 4769 N ALA B 127 -52.765 -6.037 104.578 1.00 12.59 N ANISOU 4769 N ALA B 127 1372 1610 1801 153 -353 294 N ATOM 4770 CA ALA B 127 -52.952 -5.178 105.757 1.00 11.97 C ANISOU 4770 CA ALA B 127 1270 1519 1761 142 -317 314 C ATOM 4771 C ALA B 127 -52.609 -5.933 107.054 1.00 15.84 C ANISOU 4771 C ALA B 127 1740 2000 2278 124 -293 300 C ATOM 4772 O ALA B 127 -51.922 -5.388 107.917 1.00 14.96 O ANISOU 4772 O ALA B 127 1628 1888 2169 115 -252 306 O ATOM 4773 CB ALA B 127 -54.383 -4.666 105.811 1.00 12.84 C ANISOU 4773 CB ALA B 127 1355 1612 1912 145 -340 331 C ATOM 4774 N PHE B 128 -53.049 -7.213 107.164 1.00 12.45 N ANISOU 4774 N PHE B 128 1298 1564 1869 119 -322 280 N ATOM 4775 CA PHE B 128 -52.727 -8.053 108.328 1.00 12.23 C ANISOU 4775 CA PHE B 128 1255 1528 1865 104 -303 267 C ATOM 4776 C PHE B 128 -51.230 -8.373 108.380 1.00 13.87 C ANISOU 4776 C PHE B 128 1485 1750 2035 102 -277 253 C ATOM 4777 O PHE B 128 -50.637 -8.360 109.455 1.00 12.10 O ANISOU 4777 O PHE B 128 1253 1523 1822 90 -244 253 O ATOM 4778 CB PHE B 128 -53.557 -9.359 108.309 1.00 14.76 C ANISOU 4778 CB PHE B 128 1556 1835 2216 99 -344 252 C ATOM 4779 CG PHE B 128 -52.872 -10.526 108.988 1.00 16.86 C ANISOU 4779 CG PHE B 128 1821 2098 2486 88 -335 232 C ATOM 4780 CD1 PHE B 128 -52.873 -10.646 110.372 1.00 20.00 C ANISOU 4780 CD1 PHE B 128 2199 2485 2916 72 -305 238 C ATOM 4781 CD2 PHE B 128 -52.163 -11.465 108.245 1.00 19.67 C ANISOU 4781 CD2 PHE B 128 2200 2462 2810 94 -355 206 C ATOM 4782 CE1 PHE B 128 -52.172 -11.679 111.000 1.00 21.04 C ANISOU 4782 CE1 PHE B 128 2331 2613 3049 63 -297 222 C ATOM 4783 CE2 PHE B 128 -51.471 -12.501 108.877 1.00 22.62 C ANISOU 4783 CE2 PHE B 128 2573 2831 3188 86 -347 189 C ATOM 4784 CZ PHE B 128 -51.493 -12.609 110.247 1.00 20.46 C ANISOU 4784 CZ PHE B 128 2278 2546 2948 70 -319 198 C ATOM 4785 N ALA B 129 -50.642 -8.742 107.226 1.00 10.84 N ANISOU 4785 N ALA B 129 1129 1383 1609 115 -294 239 N ATOM 4786 CA ALA B 129 -49.230 -9.092 107.147 1.00 10.44 C ANISOU 4786 CA ALA B 129 1096 1347 1523 117 -271 225 C ATOM 4787 C ALA B 129 -48.359 -7.928 107.614 1.00 13.92 C ANISOU 4787 C ALA B 129 1541 1795 1952 112 -224 244 C ATOM 4788 O ALA B 129 -47.438 -8.133 108.402 1.00 14.50 O ANISOU 4788 O ALA B 129 1612 1871 2027 102 -196 238 O ATOM 4789 CB ALA B 129 -48.867 -9.486 105.721 1.00 11.15 C ANISOU 4789 CB ALA B 129 1216 1454 1565 136 -294 210 C ATOM 4790 N ARG B 130 -48.732 -6.687 107.224 1.00 9.84 N ANISOU 4790 N ARG B 130 1029 1279 1430 117 -218 268 N ATOM 4791 CA ARG B 130 -48.047 -5.465 107.663 1.00 9.85 C ANISOU 4791 CA ARG B 130 1033 1282 1426 110 -178 288 C ATOM 4792 C ARG B 130 -48.065 -5.329 109.189 1.00 15.41 C ANISOU 4792 C ARG B 130 1716 1970 2169 93 -154 290 C ATOM 4793 O ARG B 130 -47.043 -4.979 109.789 1.00 15.33 O ANISOU 4793 O ARG B 130 1709 1963 2153 84 -122 292 O ATOM 4794 CB ARG B 130 -48.688 -4.229 107.020 1.00 8.36 C ANISOU 4794 CB ARG B 130 851 1092 1234 119 -183 314 C ATOM 4795 CG ARG B 130 -48.022 -3.790 105.729 1.00 20.52 C ANISOU 4795 CG ARG B 130 2420 2652 2724 133 -181 322 C ATOM 4796 CD ARG B 130 -48.672 -2.526 105.189 1.00 26.73 C ANISOU 4796 CD ARG B 130 3213 3433 3509 140 -185 351 C ATOM 4797 NE ARG B 130 -47.817 -1.826 104.229 1.00 30.37 N ANISOU 4797 NE ARG B 130 3701 3912 3926 149 -168 368 N ATOM 4798 CZ ARG B 130 -48.208 -0.761 103.532 1.00 36.49 C ANISOU 4798 CZ ARG B 130 4489 4685 4689 158 -173 394 C ATOM 4799 NH1 ARG B 130 -49.450 -0.307 103.644 1.00 23.79 N ANISOU 4799 NH1 ARG B 130 2868 3059 3110 162 -197 405 N ATOM 4800 NH2 ARG B 130 -47.370 -0.168 102.687 1.00 9.78 N ANISOU 4800 NH2 ARG B 130 1132 1319 1266 164 -154 412 N ATOM 4801 N ILE B 131 -49.238 -5.573 109.814 1.00 12.76 N ANISOU 4801 N ILE B 131 1359 1618 1872 90 -169 291 N ATOM 4802 CA ILE B 131 -49.405 -5.474 111.270 1.00 12.91 C ANISOU 4802 CA ILE B 131 1359 1621 1925 76 -146 294 C ATOM 4803 C ILE B 131 -48.541 -6.512 111.989 1.00 17.10 C ANISOU 4803 C ILE B 131 1889 2154 2454 66 -136 275 C ATOM 4804 O ILE B 131 -47.836 -6.171 112.940 1.00 16.71 O ANISOU 4804 O ILE B 131 1841 2102 2408 56 -107 277 O ATOM 4805 CB ILE B 131 -50.914 -5.608 111.664 1.00 16.26 C ANISOU 4805 CB ILE B 131 1759 2029 2391 76 -163 301 C ATOM 4806 CG1 ILE B 131 -51.746 -4.454 111.066 1.00 17.06 C ANISOU 4806 CG1 ILE B 131 1858 2125 2497 88 -171 321 C ATOM 4807 CG2 ILE B 131 -51.084 -5.686 113.201 1.00 17.04 C ANISOU 4807 CG2 ILE B 131 1839 2113 2521 64 -137 302 C ATOM 4808 CD1 ILE B 131 -53.264 -4.718 111.023 1.00 23.57 C ANISOU 4808 CD1 ILE B 131 2657 2937 3361 92 -199 327 C ATOM 4809 N TRP B 132 -48.594 -7.787 111.532 1.00 14.18 N ANISOU 4809 N TRP B 132 1520 1788 2081 69 -163 256 N ATOM 4810 CA TRP B 132 -47.834 -8.870 112.155 1.00 14.22 C ANISOU 4810 CA TRP B 132 1523 1793 2086 61 -158 238 C ATOM 4811 C TRP B 132 -46.327 -8.703 111.943 1.00 16.27 C ANISOU 4811 C TRP B 132 1801 2069 2313 62 -137 232 C ATOM 4812 O TRP B 132 -45.538 -9.072 112.816 1.00 16.72 O ANISOU 4812 O TRP B 132 1854 2124 2374 53 -120 225 O ATOM 4813 CB TRP B 132 -48.309 -10.235 111.647 1.00 13.72 C ANISOU 4813 CB TRP B 132 1457 1726 2030 65 -196 220 C ATOM 4814 CG TRP B 132 -47.944 -11.365 112.558 1.00 15.23 C ANISOU 4814 CG TRP B 132 1640 1908 2237 54 -194 206 C ATOM 4815 CD1 TRP B 132 -47.025 -12.344 112.320 1.00 18.39 C ANISOU 4815 CD1 TRP B 132 2052 2316 2621 58 -200 185 C ATOM 4816 CD2 TRP B 132 -48.374 -11.539 113.914 1.00 15.21 C ANISOU 4816 CD2 TRP B 132 1619 1890 2270 40 -180 214 C ATOM 4817 NE1 TRP B 132 -46.916 -13.167 113.420 1.00 17.81 N ANISOU 4817 NE1 TRP B 132 1966 2228 2571 46 -196 180 N ATOM 4818 CE2 TRP B 132 -47.713 -12.679 114.422 1.00 19.21 C ANISOU 4818 CE2 TRP B 132 2127 2393 2779 35 -182 199 C ATOM 4819 CE3 TRP B 132 -49.266 -10.844 114.752 1.00 16.70 C ANISOU 4819 CE3 TRP B 132 1791 2067 2486 33 -164 233 C ATOM 4820 CZ2 TRP B 132 -47.917 -13.143 115.726 1.00 18.69 C ANISOU 4820 CZ2 TRP B 132 2049 2313 2741 21 -170 204 C ATOM 4821 CZ3 TRP B 132 -49.465 -11.304 116.042 1.00 18.38 C ANISOU 4821 CZ3 TRP B 132 1991 2266 2725 21 -150 237 C ATOM 4822 CH2 TRP B 132 -48.801 -12.445 116.515 1.00 19.02 C ANISOU 4822 CH2 TRP B 132 2076 2346 2807 15 -154 224 C ATOM 4823 N ARG B 133 -45.930 -8.100 110.807 1.00 10.67 N ANISOU 4823 N ARG B 133 1107 1375 1571 74 -136 238 N ATOM 4824 CA ARG B 133 -44.526 -7.781 110.529 1.00 9.83 C ANISOU 4824 CA ARG B 133 1015 1286 1436 75 -111 237 C ATOM 4825 C ARG B 133 -44.010 -6.737 111.545 1.00 12.33 C ANISOU 4825 C ARG B 133 1326 1595 1765 61 -78 253 C ATOM 4826 O ARG B 133 -42.894 -6.867 112.054 1.00 11.00 O ANISOU 4826 O ARG B 133 1156 1431 1592 54 -59 248 O ATOM 4827 CB ARG B 133 -44.377 -7.256 109.087 1.00 10.64 C ANISOU 4827 CB ARG B 133 1136 1405 1501 91 -115 245 C ATOM 4828 CG ARG B 133 -42.962 -6.834 108.708 1.00 17.88 C ANISOU 4828 CG ARG B 133 2064 2341 2389 93 -85 249 C ATOM 4829 CD ARG B 133 -42.928 -6.295 107.293 1.00 24.35 C ANISOU 4829 CD ARG B 133 2904 3177 3170 109 -87 261 C ATOM 4830 NE ARG B 133 -41.631 -5.709 106.957 1.00 28.02 N ANISOU 4830 NE ARG B 133 3376 3658 3611 109 -53 272 N ATOM 4831 CZ ARG B 133 -41.359 -4.412 107.057 1.00 38.36 C ANISOU 4831 CZ ARG B 133 4686 4966 4924 100 -29 299 C ATOM 4832 NH1 ARG B 133 -42.287 -3.563 107.483 1.00 20.61 N ANISOU 4832 NH1 ARG B 133 2433 2699 2699 93 -36 315 N ATOM 4833 NH2 ARG B 133 -40.160 -3.954 106.727 1.00 27.20 N ANISOU 4833 NH2 ARG B 133 3276 3567 3492 99 1 310 N ATOM 4834 N VAL B 134 -44.858 -5.748 111.889 1.00 9.29 N ANISOU 4834 N VAL B 134 935 1197 1398 58 -74 271 N ATOM 4835 CA VAL B 134 -44.522 -4.747 112.900 1.00 9.06 C ANISOU 4835 CA VAL B 134 903 1157 1383 46 -47 283 C ATOM 4836 C VAL B 134 -44.388 -5.397 114.284 1.00 14.09 C ANISOU 4836 C VAL B 134 1530 1783 2042 34 -40 271 C ATOM 4837 O VAL B 134 -43.350 -5.254 114.929 1.00 14.12 O ANISOU 4837 O VAL B 134 1535 1787 2042 24 -23 269 O ATOM 4838 CB VAL B 134 -45.549 -3.574 112.908 1.00 12.60 C ANISOU 4838 CB VAL B 134 1350 1592 1846 48 -45 303 C ATOM 4839 CG1 VAL B 134 -45.431 -2.741 114.188 1.00 11.83 C ANISOU 4839 CG1 VAL B 134 1249 1477 1768 37 -21 310 C ATOM 4840 CG2 VAL B 134 -45.381 -2.699 111.675 1.00 12.78 C ANISOU 4840 CG2 VAL B 134 1387 1625 1844 58 -45 319 C ATOM 4841 N TYR B 135 -45.419 -6.182 114.705 1.00 10.83 N ANISOU 4841 N TYR B 135 1105 1360 1650 34 -57 265 N ATOM 4842 CA TYR B 135 -45.446 -6.819 116.030 1.00 9.99 C ANISOU 4842 CA TYR B 135 990 1242 1564 24 -50 258 C ATOM 4843 C TYR B 135 -44.241 -7.732 116.271 1.00 13.00 C ANISOU 4843 C TYR B 135 1375 1632 1934 19 -49 242 C ATOM 4844 O TYR B 135 -43.605 -7.637 117.321 1.00 11.23 O ANISOU 4844 O TYR B 135 1152 1402 1714 9 -34 241 O ATOM 4845 CB TYR B 135 -46.766 -7.589 116.245 1.00 10.93 C ANISOU 4845 CB TYR B 135 1093 1350 1709 25 -68 257 C ATOM 4846 CG TYR B 135 -46.827 -8.314 117.574 1.00 11.69 C ANISOU 4846 CG TYR B 135 1181 1435 1824 15 -60 253 C ATOM 4847 CD1 TYR B 135 -46.970 -7.614 118.768 1.00 13.49 C ANISOU 4847 CD1 TYR B 135 1409 1652 2063 9 -35 262 C ATOM 4848 CD2 TYR B 135 -46.740 -9.701 117.638 1.00 12.15 C ANISOU 4848 CD2 TYR B 135 1235 1492 1889 12 -78 240 C ATOM 4849 CE1 TYR B 135 -46.997 -8.274 119.996 1.00 13.57 C ANISOU 4849 CE1 TYR B 135 1416 1653 2085 0 -27 260 C ATOM 4850 CE2 TYR B 135 -46.788 -10.374 118.859 1.00 12.67 C ANISOU 4850 CE2 TYR B 135 1295 1547 1971 3 -70 239 C ATOM 4851 CZ TYR B 135 -46.915 -9.654 120.037 1.00 18.04 C ANISOU 4851 CZ TYR B 135 1977 2219 2658 -3 -44 250 C ATOM 4852 OH TYR B 135 -46.957 -10.307 121.242 1.00 18.59 O ANISOU 4852 OH TYR B 135 2044 2279 2739 -11 -35 251 O ATOM 4853 N VAL B 136 -43.944 -8.640 115.315 1.00 10.49 N ANISOU 4853 N VAL B 136 1059 1325 1601 27 -68 229 N ATOM 4854 CA VAL B 136 -42.814 -9.578 115.457 1.00 10.32 C ANISOU 4854 CA VAL B 136 1040 1310 1570 26 -68 213 C ATOM 4855 C VAL B 136 -41.469 -8.824 115.587 1.00 14.48 C ANISOU 4855 C VAL B 136 1572 1847 2082 22 -44 217 C ATOM 4856 O VAL B 136 -40.639 -9.189 116.428 1.00 14.04 O ANISOU 4856 O VAL B 136 1514 1789 2031 14 -37 211 O ATOM 4857 CB VAL B 136 -42.783 -10.633 114.302 1.00 14.53 C ANISOU 4857 CB VAL B 136 1578 1853 2089 40 -92 196 C ATOM 4858 CG1 VAL B 136 -41.529 -11.508 114.386 1.00 14.29 C ANISOU 4858 CG1 VAL B 136 1551 1831 2049 42 -90 179 C ATOM 4859 CG2 VAL B 136 -44.040 -11.492 114.316 1.00 14.49 C ANISOU 4859 CG2 VAL B 136 1565 1834 2105 41 -120 191 C ATOM 4860 N HIS B 137 -41.283 -7.729 114.797 1.00 11.32 N ANISOU 4860 N HIS B 137 1179 1456 1666 26 -33 230 N ATOM 4861 CA HIS B 137 -40.035 -6.957 114.843 1.00 10.77 C ANISOU 4861 CA HIS B 137 1111 1394 1586 20 -11 237 C ATOM 4862 C HIS B 137 -39.857 -6.205 116.176 1.00 14.25 C ANISOU 4862 C HIS B 137 1549 1818 2045 4 4 245 C ATOM 4863 O HIS B 137 -38.722 -6.025 116.625 1.00 14.75 O ANISOU 4863 O HIS B 137 1611 1884 2109 -5 15 244 O ATOM 4864 CB HIS B 137 -39.930 -5.992 113.653 1.00 11.31 C ANISOU 4864 CB HIS B 137 1188 1474 1634 27 -2 253 C ATOM 4865 CG HIS B 137 -38.563 -5.385 113.497 1.00 14.17 C ANISOU 4865 CG HIS B 137 1550 1847 1987 21 21 261 C ATOM 4866 ND1 HIS B 137 -38.243 -4.169 114.076 1.00 15.31 N ANISOU 4866 ND1 HIS B 137 1694 1981 2143 7 38 277 N ATOM 4867 CD2 HIS B 137 -37.453 -5.894 112.914 1.00 15.31 C ANISOU 4867 CD2 HIS B 137 1692 2010 2115 27 29 254 C ATOM 4868 CE1 HIS B 137 -36.968 -3.959 113.790 1.00 14.35 C ANISOU 4868 CE1 HIS B 137 1567 1871 2014 3 54 281 C ATOM 4869 NE2 HIS B 137 -36.452 -4.965 113.088 1.00 14.79 N ANISOU 4869 NE2 HIS B 137 1621 1945 2053 16 52 269 N ATOM 4870 N THR B 138 -40.984 -5.786 116.831 1.00 9.45 N ANISOU 4870 N THR B 138 942 1195 1454 1 2 251 N ATOM 4871 CA THR B 138 -40.901 -5.110 118.147 1.00 9.02 C ANISOU 4871 CA THR B 138 890 1124 1414 -11 15 255 C ATOM 4872 C THR B 138 -40.249 -6.032 119.171 1.00 11.71 C ANISOU 4872 C THR B 138 1228 1462 1759 -19 12 242 C ATOM 4873 O THR B 138 -39.397 -5.593 119.936 1.00 10.31 O ANISOU 4873 O THR B 138 1054 1279 1583 -29 21 242 O ATOM 4874 CB THR B 138 -42.307 -4.629 118.632 1.00 13.44 C ANISOU 4874 CB THR B 138 1450 1668 1990 -9 16 264 C ATOM 4875 OG1 THR B 138 -43.118 -5.763 118.966 1.00 10.92 O ANISOU 4875 OG1 THR B 138 1123 1346 1682 -6 4 256 O ATOM 4876 CG2 THR B 138 -43.011 -3.750 117.614 1.00 8.10 C ANISOU 4876 CG2 THR B 138 775 992 1310 0 16 278 C ATOM 4877 N LEU B 139 -40.595 -7.342 119.127 1.00 8.78 N ANISOU 4877 N LEU B 139 851 1093 1390 -14 -3 231 N ATOM 4878 CA LEU B 139 -40.035 -8.347 120.048 1.00 8.23 C ANISOU 4878 CA LEU B 139 779 1020 1326 -19 -9 220 C ATOM 4879 C LEU B 139 -38.523 -8.491 119.864 1.00 11.77 C ANISOU 4879 C LEU B 139 1226 1480 1765 -21 -7 213 C ATOM 4880 O LEU B 139 -37.820 -8.799 120.816 1.00 11.49 O ANISOU 4880 O LEU B 139 1192 1440 1736 -29 -8 208 O ATOM 4881 CB LEU B 139 -40.729 -9.714 119.845 1.00 8.02 C ANISOU 4881 CB LEU B 139 748 993 1308 -12 -27 211 C ATOM 4882 CG LEU B 139 -42.268 -9.700 119.881 1.00 12.40 C ANISOU 4882 CG LEU B 139 1298 1537 1878 -10 -32 219 C ATOM 4883 CD1 LEU B 139 -42.834 -11.040 119.455 1.00 12.40 C ANISOU 4883 CD1 LEU B 139 1291 1536 1887 -5 -55 210 C ATOM 4884 CD2 LEU B 139 -42.786 -9.309 121.266 1.00 14.36 C ANISOU 4884 CD2 LEU B 139 1548 1769 2138 -18 -18 227 C ATOM 4885 N ALA B 140 -38.019 -8.238 118.635 1.00 7.63 N ANISOU 4885 N ALA B 140 700 972 1228 -14 -3 214 N ATOM 4886 CA ALA B 140 -36.583 -8.292 118.358 1.00 6.72 C ANISOU 4886 CA ALA B 140 579 869 1106 -15 4 210 C ATOM 4887 C ALA B 140 -35.898 -6.959 118.716 1.00 10.15 C ANISOU 4887 C ALA B 140 1014 1300 1544 -28 20 224 C ATOM 4888 O ALA B 140 -34.869 -6.957 119.402 1.00 9.45 O ANISOU 4888 O ALA B 140 920 1210 1463 -37 21 221 O ATOM 4889 CB ALA B 140 -36.347 -8.623 116.893 1.00 7.28 C ANISOU 4889 CB ALA B 140 648 959 1158 1 4 207 C ATOM 4890 N ALA B 141 -36.483 -5.820 118.260 1.00 6.20 N ANISOU 4890 N ALA B 141 533 790 1033 -24 26 237 N ATOM 4891 CA ALA B 141 -35.897 -4.485 118.452 1.00 6.19 C ANISOU 4891 CA ALA B 141 557 771 1023 -20 29 247 C ATOM 4892 C ALA B 141 -35.875 -4.052 119.923 1.00 9.92 C ANISOU 4892 C ALA B 141 998 1240 1530 -55 41 249 C ATOM 4893 O ALA B 141 -34.967 -3.339 120.334 1.00 9.96 O ANISOU 4893 O ALA B 141 1002 1240 1543 -67 46 253 O ATOM 4894 CB ALA B 141 -36.646 -3.460 117.617 1.00 6.82 C ANISOU 4894 CB ALA B 141 607 867 1117 -37 51 268 C ATOM 4895 N ASP B 142 -36.881 -4.465 120.711 1.00 7.19 N ANISOU 4895 N ASP B 142 660 883 1189 -52 34 243 N ATOM 4896 CA ASP B 142 -36.926 -4.114 122.137 1.00 6.49 C ANISOU 4896 CA ASP B 142 583 776 1109 -61 33 239 C ATOM 4897 C ASP B 142 -35.921 -4.941 122.938 1.00 9.69 C ANISOU 4897 C ASP B 142 984 1183 1515 -68 23 228 C ATOM 4898 O ASP B 142 -35.638 -4.617 124.091 1.00 9.64 O ANISOU 4898 O ASP B 142 987 1162 1512 -77 20 224 O ATOM 4899 CB ASP B 142 -38.352 -4.287 122.704 1.00 8.31 C ANISOU 4899 CB ASP B 142 821 996 1342 -55 34 239 C ATOM 4900 CG ASP B 142 -39.369 -3.312 122.128 1.00 14.97 C ANISOU 4900 CG ASP B 142 1668 1834 2188 -48 43 251 C ATOM 4901 OD1 ASP B 142 -38.946 -2.276 121.562 1.00 17.25 O ANISOU 4901 OD1 ASP B 142 1958 2121 2476 -52 50 261 O ATOM 4902 OD2 ASP B 142 -40.583 -3.560 122.286 1.00 14.02 O ANISOU 4902 OD2 ASP B 142 1547 1708 2073 -40 44 253 O ATOM 4903 N LYS B 143 -35.357 -5.996 122.313 1.00 6.29 N ANISOU 4903 N LYS B 143 575 755 1061 -39 5 217 N ATOM 4904 CA LYS B 143 -34.361 -6.851 122.962 1.00 6.19 C ANISOU 4904 CA LYS B 143 562 741 1049 -41 -5 208 C ATOM 4905 C LYS B 143 -32.926 -6.389 122.660 1.00 10.15 C ANISOU 4905 C LYS B 143 1010 1267 1581 -73 7 214 C ATOM 4906 O LYS B 143 -32.123 -6.243 123.582 1.00 10.04 O ANISOU 4906 O LYS B 143 996 1244 1575 -84 -2 211 O ATOM 4907 CB LYS B 143 -34.548 -8.325 122.542 1.00 7.71 C ANISOU 4907 CB LYS B 143 707 959 1263 -53 -6 201 C ATOM 4908 CG LYS B 143 -35.736 -9.011 123.211 1.00 9.67 C ANISOU 4908 CG LYS B 143 964 1196 1513 -50 -13 199 C ATOM 4909 CD LYS B 143 -35.842 -10.486 122.780 1.00 17.93 C ANISOU 4909 CD LYS B 143 2004 2249 2561 -39 -26 189 C ATOM 4910 CE LYS B 143 -36.977 -11.221 123.472 1.00 17.69 C ANISOU 4910 CE LYS B 143 1979 2205 2537 -38 -33 190 C ATOM 4911 NZ LYS B 143 -38.306 -10.646 123.126 1.00 26.16 N ANISOU 4911 NZ LYS B 143 3054 3273 3610 -36 -25 199 N ATOM 4912 N PHE B 144 -32.593 -6.200 121.363 1.00 7.09 N ANISOU 4912 N PHE B 144 611 896 1189 -67 18 220 N ATOM 4913 CA PHE B 144 -31.215 -5.874 120.946 1.00 7.84 C ANISOU 4913 CA PHE B 144 688 1001 1291 -73 25 225 C ATOM 4914 C PHE B 144 -31.008 -4.372 120.738 1.00 11.57 C ANISOU 4914 C PHE B 144 1162 1466 1769 -86 38 242 C ATOM 4915 O PHE B 144 -29.901 -3.860 120.957 1.00 9.84 O ANISOU 4915 O PHE B 144 929 1245 1565 -100 39 247 O ATOM 4916 CB PHE B 144 -30.838 -6.647 119.659 1.00 9.88 C ANISOU 4916 CB PHE B 144 932 1282 1539 -57 34 223 C ATOM 4917 CG PHE B 144 -30.925 -8.152 119.790 1.00 11.50 C ANISOU 4917 CG PHE B 144 1137 1493 1742 -43 19 205 C ATOM 4918 CD1 PHE B 144 -29.865 -8.884 120.317 1.00 15.13 C ANISOU 4918 CD1 PHE B 144 1581 1953 2213 -43 10 196 C ATOM 4919 CD2 PHE B 144 -32.044 -8.843 119.339 1.00 13.57 C ANISOU 4919 CD2 PHE B 144 1410 1756 1992 -30 13 198 C ATOM 4920 CE1 PHE B 144 -29.946 -10.277 120.436 1.00 16.43 C ANISOU 4920 CE1 PHE B 144 1746 2119 2377 -30 -5 181 C ATOM 4921 CE2 PHE B 144 -32.121 -10.236 119.452 1.00 16.82 C ANISOU 4921 CE2 PHE B 144 1820 2167 2404 -18 -2 182 C ATOM 4922 CZ PHE B 144 -31.070 -10.944 119.997 1.00 15.25 C ANISOU 4922 CZ PHE B 144 1609 1969 2216 -18 -10 174 C ATOM 4923 N GLY B 145 -32.050 -3.692 120.258 1.00 8.33 N ANISOU 4923 N GLY B 145 764 1051 1350 -83 47 251 N ATOM 4924 CA GLY B 145 -31.971 -2.275 119.928 1.00 8.18 C ANISOU 4924 CA GLY B 145 747 1023 1336 -93 59 269 C ATOM 4925 C GLY B 145 -31.819 -2.041 118.438 1.00 12.25 C ANISOU 4925 C GLY B 145 1256 1559 1841 -85 77 284 C ATOM 4926 O GLY B 145 -32.409 -2.763 117.629 1.00 12.55 O ANISOU 4926 O GLY B 145 1297 1611 1860 -67 78 280 O ATOM 4927 N PRO B 146 -30.995 -1.040 118.026 1.00 8.23 N ANISOU 4927 N PRO B 146 738 1049 1341 -97 90 302 N ATOM 4928 CA PRO B 146 -30.813 -0.796 116.583 1.00 7.89 C ANISOU 4928 CA PRO B 146 688 1025 1283 -88 111 320 C ATOM 4929 C PRO B 146 -30.366 -2.049 115.841 1.00 11.01 C ANISOU 4929 C PRO B 146 1073 1448 1663 -70 115 309 C ATOM 4930 O PRO B 146 -29.429 -2.718 116.265 1.00 11.06 O ANISOU 4930 O PRO B 146 1062 1460 1680 -73 112 299 O ATOM 4931 CB PRO B 146 -29.751 0.314 116.537 1.00 9.81 C ANISOU 4931 CB PRO B 146 918 1261 1547 -108 124 340 C ATOM 4932 CG PRO B 146 -29.148 0.338 117.911 1.00 14.19 C ANISOU 4932 CG PRO B 146 1467 1798 2127 -125 106 327 C ATOM 4933 CD PRO B 146 -30.209 -0.098 118.839 1.00 9.55 C ANISOU 4933 CD PRO B 146 899 1196 1532 -119 87 308 C HETATM 4934 N MSE B 147 -31.102 -2.423 114.799 1.00 6.02 N ANISOU 4934 N MSE B 147 466 824 998 -42 110 306 N HETATM 4935 CA MSE B 147 -30.854 -3.665 114.079 1.00 5.31 C ANISOU 4935 CA MSE B 147 441 720 857 10 71 281 C HETATM 4936 C MSE B 147 -31.469 -3.592 112.686 1.00 12.20 C ANISOU 4936 C MSE B 147 1244 1653 1738 -12 129 304 C HETATM 4937 O MSE B 147 -32.189 -2.638 112.383 1.00 11.79 O ANISOU 4937 O MSE B 147 1206 1593 1682 -16 132 321 O HETATM 4938 CB MSE B 147 -31.448 -4.866 114.867 1.00 5.70 C ANISOU 4938 CB MSE B 147 458 782 926 -7 75 265 C HETATM 4939 CG MSE B 147 -32.976 -4.787 115.046 1.00 9.79 C ANISOU 4939 CG MSE B 147 948 1310 1461 -21 80 266 C HETATM 4940 SE MSE B 147 -33.699 -6.289 116.037 0.75 14.55 SE ANISOU 4940 SE MSE B 147 1555 1903 2072 -15 53 239 SE HETATM 4941 CE MSE B 147 -33.224 -7.752 114.780 1.00 11.59 C ANISOU 4941 CE MSE B 147 1176 1554 1675 11 51 222 C ATOM 4942 N PRO B 148 -31.268 -4.624 111.828 1.00 10.18 N ANISOU 4942 N PRO B 148 990 1420 1459 9 132 292 N ATOM 4943 CA PRO B 148 -31.916 -4.601 110.515 1.00 10.06 C ANISOU 4943 CA PRO B 148 993 1419 1410 28 136 297 C ATOM 4944 C PRO B 148 -33.430 -4.732 110.625 1.00 14.03 C ANISOU 4944 C PRO B 148 1514 1908 1908 33 109 289 C ATOM 4945 O PRO B 148 -33.936 -5.394 111.540 1.00 13.53 O ANISOU 4945 O PRO B 148 1449 1831 1862 29 88 271 O ATOM 4946 CB PRO B 148 -31.298 -5.816 109.786 1.00 11.97 C ANISOU 4946 CB PRO B 148 1233 1685 1631 51 141 279 C ATOM 4947 CG PRO B 148 -30.128 -6.228 110.621 1.00 16.62 C ANISOU 4947 CG PRO B 148 1796 2272 2247 42 147 271 C ATOM 4948 CD PRO B 148 -30.455 -5.838 112.008 1.00 11.82 C ANISOU 4948 CD PRO B 148 1183 1638 1670 18 130 271 C ATOM 4949 N PHE B 149 -34.153 -4.056 109.737 1.00 10.56 N ANISOU 4949 N PHE B 149 1091 1472 1448 41 111 306 N ATOM 4950 CA PHE B 149 -35.595 -4.217 109.598 1.00 10.35 C ANISOU 4950 CA PHE B 149 1080 1436 1416 49 85 299 C ATOM 4951 C PHE B 149 -35.890 -4.480 108.115 1.00 14.93 C ANISOU 4951 C PHE B 149 1679 2036 1956 72 82 300 C ATOM 4952 O PHE B 149 -36.093 -3.536 107.348 1.00 14.90 O ANISOU 4952 O PHE B 149 1688 2038 1937 75 92 324 O ATOM 4953 CB PHE B 149 -36.339 -2.951 110.096 1.00 12.13 C ANISOU 4953 CB PHE B 149 1309 1640 1661 34 84 320 C ATOM 4954 CG PHE B 149 -37.832 -3.133 110.349 1.00 13.89 C ANISOU 4954 CG PHE B 149 1539 1847 1891 39 57 312 C ATOM 4955 CD1 PHE B 149 -38.467 -4.337 110.054 1.00 16.79 C ANISOU 4955 CD1 PHE B 149 1911 2221 2250 53 33 291 C ATOM 4956 CD2 PHE B 149 -38.591 -2.105 110.898 1.00 16.19 C ANISOU 4956 CD2 PHE B 149 1832 2118 2202 30 55 327 C ATOM 4957 CE1 PHE B 149 -39.835 -4.505 110.296 1.00 17.72 C ANISOU 4957 CE1 PHE B 149 2030 2324 2380 56 9 286 C ATOM 4958 CE2 PHE B 149 -39.962 -2.272 111.131 1.00 18.79 C ANISOU 4958 CE2 PHE B 149 2164 2434 2542 35 34 322 C ATOM 4959 CZ PHE B 149 -40.573 -3.472 110.837 1.00 16.76 C ANISOU 4959 CZ PHE B 149 1907 2183 2278 47 11 303 C ATOM 4960 N PRO B 150 -35.658 -5.738 107.648 1.00 12.24 N ANISOU 4960 N PRO B 150 1343 1711 1598 90 74 276 N ATOM 4961 CA PRO B 150 -35.735 -6.005 106.202 1.00 12.72 C ANISOU 4961 CA PRO B 150 1424 1794 1615 114 74 275 C ATOM 4962 C PRO B 150 -37.000 -5.463 105.544 1.00 17.17 C ANISOU 4962 C PRO B 150 2009 2353 2164 121 53 286 C ATOM 4963 O PRO B 150 -38.114 -5.704 106.029 1.00 16.00 O ANISOU 4963 O PRO B 150 1859 2186 2034 117 24 277 O ATOM 4964 CB PRO B 150 -35.650 -7.530 106.121 1.00 14.63 C ANISOU 4964 CB PRO B 150 1668 2040 1850 130 56 240 C ATOM 4965 CG PRO B 150 -34.909 -7.928 107.333 1.00 18.58 C ANISOU 4965 CG PRO B 150 2144 2531 2385 115 63 230 C ATOM 4966 CD PRO B 150 -35.305 -6.955 108.408 1.00 13.56 C ANISOU 4966 CD PRO B 150 1497 1873 1782 89 63 248 C ATOM 4967 N ALA B 151 -36.828 -4.685 104.460 1.00 14.99 N ANISOU 4967 N ALA B 151 1748 2092 1855 131 70 309 N ATOM 4968 CA ALA B 151 -37.948 -4.103 103.727 1.00 15.21 C ANISOU 4968 CA ALA B 151 1798 2117 1866 139 50 324 C ATOM 4969 C ALA B 151 -38.619 -5.151 102.849 1.00 20.18 C ANISOU 4969 C ALA B 151 2449 2756 2464 163 18 299 C ATOM 4970 O ALA B 151 -37.954 -6.071 102.367 1.00 19.42 O ANISOU 4970 O ALA B 151 2358 2677 2342 179 23 278 O ATOM 4971 CB ALA B 151 -37.462 -2.939 102.873 1.00 16.43 C ANISOU 4971 CB ALA B 151 1964 2284 1994 141 79 359 C ATOM 4972 N TYR B 152 -39.932 -5.026 102.640 1.00 17.93 N ANISOU 4972 N TYR B 152 2173 2458 2181 167 -18 300 N ATOM 4973 CA TYR B 152 -40.658 -5.972 101.796 1.00 19.36 C ANISOU 4973 CA TYR B 152 2375 2645 2335 189 -55 276 C ATOM 4974 C TYR B 152 -40.689 -5.532 100.330 1.00 25.98 C ANISOU 4974 C TYR B 152 3247 3505 3120 211 -55 291 C ATOM 4975 O TYR B 152 -40.829 -6.371 99.450 1.00 25.98 O ANISOU 4975 O TYR B 152 3270 3518 3083 233 -76 269 O ATOM 4976 CB TYR B 152 -42.091 -6.220 102.332 1.00 21.08 C ANISOU 4976 CB TYR B 152 2583 2839 2589 181 -98 267 C ATOM 4977 CG TYR B 152 -42.868 -4.952 102.620 1.00 24.12 C ANISOU 4977 CG TYR B 152 2961 3209 2996 170 -99 298 C ATOM 4978 CD1 TYR B 152 -43.508 -4.253 101.597 1.00 26.32 C ANISOU 4978 CD1 TYR B 152 3261 3492 3248 183 -115 317 C ATOM 4979 CD2 TYR B 152 -43.048 -4.503 103.924 1.00 25.14 C ANISOU 4979 CD2 TYR B 152 3064 3317 3173 148 -88 306 C ATOM 4980 CE1 TYR B 152 -44.231 -3.092 101.856 1.00 27.14 C ANISOU 4980 CE1 TYR B 152 3357 3579 3374 175 -116 345 C ATOM 4981 CE2 TYR B 152 -43.787 -3.353 104.199 1.00 26.29 C ANISOU 4981 CE2 TYR B 152 3203 3446 3339 141 -89 331 C ATOM 4982 CZ TYR B 152 -44.376 -2.649 103.160 1.00 35.03 C ANISOU 4982 CZ TYR B 152 4330 4558 4422 154 -103 351 C ATOM 4983 OH TYR B 152 -45.104 -1.513 103.423 1.00 36.95 O ANISOU 4983 OH TYR B 152 4567 4783 4689 148 -104 376 O ATOM 4984 N GLU B 153 -40.548 -4.204 100.066 1.00 25.00 N ANISOU 4984 N GLU B 153 3127 3384 2989 205 -31 329 N ATOM 4985 CA GLU B 153 -40.606 -3.658 98.689 1.00 26.19 C ANISOU 4985 CA GLU B 153 3311 3553 3086 225 -29 349 C ATOM 4986 C GLU B 153 -39.543 -4.288 97.776 1.00 31.79 C ANISOU 4986 C GLU B 153 4041 4294 3744 247 -4 338 C ATOM 4987 O GLU B 153 -39.846 -4.640 96.633 1.00 31.49 O ANISOU 4987 O GLU B 153 4037 4272 3656 272 -23 330 O ATOM 4988 CB GLU B 153 -40.468 -2.118 98.695 1.00 27.77 C ANISOU 4988 CB GLU B 153 3509 3749 3294 212 -2 394 C ATOM 4989 CG GLU B 153 -41.653 -1.390 99.326 1.00 37.92 C ANISOU 4989 CG GLU B 153 4783 5006 4621 199 -29 407 C ATOM 4990 CD GLU B 153 -41.401 -0.839 100.720 1.00 53.12 C ANISOU 4990 CD GLU B 153 6674 6908 6600 171 -8 415 C ATOM 4991 OE1 GLU B 153 -40.303 -1.083 101.270 1.00 55.10 O ANISOU 4991 OE1 GLU B 153 6910 7165 6862 160 23 408 O ATOM 4992 OE2 GLU B 153 -42.292 -0.134 101.247 1.00 36.56 O ANISOU 4992 OE2 GLU B 153 4568 4787 4537 162 -24 427 O ATOM 4993 N ILE B 154 -38.285 -4.412 98.278 1.00 29.39 N ANISOU 4993 N ILE B 154 3716 3998 3451 238 38 337 N ATOM 4994 CA ILE B 154 -37.176 -5.009 97.505 1.00 29.80 C ANISOU 4994 CA ILE B 154 3782 4080 3461 259 69 327 C ATOM 4995 C ILE B 154 -36.478 -6.123 98.301 1.00 32.60 C ANISOU 4995 C ILE B 154 4113 4432 3842 256 75 293 C ATOM 4996 O ILE B 154 -36.568 -6.153 99.529 1.00 31.26 O ANISOU 4996 O ILE B 154 3913 4240 3725 232 68 289 O ATOM 4997 CB ILE B 154 -36.160 -3.917 97.029 1.00 33.61 C ANISOU 4997 CB ILE B 154 4265 4580 3924 256 123 369 C ATOM 4998 CG1 ILE B 154 -35.605 -3.096 98.234 1.00 34.12 C ANISOU 4998 CG1 ILE B 154 4291 4628 4047 222 149 391 C ATOM 4999 CG2 ILE B 154 -36.791 -3.003 95.959 1.00 34.44 C ANISOU 4999 CG2 ILE B 154 4405 4693 3989 267 116 400 C ATOM 5000 CD1 ILE B 154 -34.432 -2.122 97.869 1.00 45.13 C ANISOU 5000 CD1 ILE B 154 5678 6038 5432 215 204 431 C ATOM 5001 N VAL B 155 -35.778 -7.036 97.599 1.00 29.66 N ANISOU 5001 N VAL B 155 3756 4082 3432 281 87 270 N ATOM 5002 CA VAL B 155 -35.033 -8.117 98.254 1.00 29.38 C ANISOU 5002 CA VAL B 155 3699 4045 3419 282 94 239 C ATOM 5003 C VAL B 155 -33.605 -7.646 98.573 1.00 32.93 C ANISOU 5003 C VAL B 155 4121 4508 3882 272 150 260 C ATOM 5004 O VAL B 155 -32.742 -7.642 97.690 1.00 33.25 O ANISOU 5004 O VAL B 155 4173 4577 3883 293 187 268 O ATOM 5005 CB VAL B 155 -35.033 -9.422 97.400 1.00 33.92 C ANISOU 5005 CB VAL B 155 4303 4633 3952 316 76 199 C ATOM 5006 CG1 VAL B 155 -34.413 -10.584 98.176 1.00 33.67 C ANISOU 5006 CG1 VAL B 155 4248 4593 3950 316 75 166 C ATOM 5007 CG2 VAL B 155 -36.448 -9.774 96.938 1.00 33.77 C ANISOU 5007 CG2 VAL B 155 4312 4601 3917 326 18 182 C ATOM 5008 N GLU B 156 -33.381 -7.175 99.815 1.00 28.24 N ANISOU 5008 N GLU B 156 3492 3895 3344 241 157 273 N ATOM 5009 CA GLU B 156 -32.079 -6.643 100.231 1.00 27.95 C ANISOU 5009 CA GLU B 156 3425 3867 3329 227 204 295 C ATOM 5010 C GLU B 156 -31.053 -7.762 100.387 1.00 31.97 C ANISOU 5010 C GLU B 156 3918 4388 3842 241 219 267 C ATOM 5011 O GLU B 156 -31.315 -8.744 101.089 1.00 31.01 O ANISOU 5011 O GLU B 156 3789 4250 3743 240 190 235 O ATOM 5012 CB GLU B 156 -32.213 -5.855 101.545 1.00 28.82 C ANISOU 5012 CB GLU B 156 3506 3950 3496 190 199 311 C ATOM 5013 CG GLU B 156 -33.084 -4.612 101.426 1.00 37.58 C ANISOU 5013 CG GLU B 156 4626 5045 4605 177 190 342 C ATOM 5014 CD GLU B 156 -33.501 -4.011 102.755 1.00 50.16 C ANISOU 5014 CD GLU B 156 6199 6609 6253 146 174 348 C ATOM 5015 OE1 GLU B 156 -33.991 -4.771 103.621 1.00 42.32 O ANISOU 5015 OE1 GLU B 156 5198 5598 5284 142 145 321 O ATOM 5016 OE2 GLU B 156 -33.433 -2.769 102.893 1.00 43.86 O ANISOU 5016 OE2 GLU B 156 5395 5801 5469 128 190 381 O ATOM 5017 N ALA B 157 -29.879 -7.625 99.718 1.00 28.50 N ANISOU 5017 N ALA B 157 3473 3975 3380 254 267 281 N ATOM 5018 CA ALA B 157 -28.802 -8.617 99.825 1.00 28.35 C ANISOU 5018 CA ALA B 157 3435 3969 3366 270 287 257 C ATOM 5019 C ALA B 157 -28.264 -8.659 101.250 1.00 31.88 C ANISOU 5019 C ALA B 157 3839 4395 3877 242 284 256 C ATOM 5020 O ALA B 157 -28.082 -9.741 101.811 1.00 32.02 O ANISOU 5020 O ALA B 157 3847 4405 3913 248 266 224 O ATOM 5021 CB ALA B 157 -27.684 -8.283 98.854 1.00 29.56 C ANISOU 5021 CB ALA B 157 3587 4156 3488 288 343 279 C ATOM 5022 N ASN B 158 -28.074 -7.479 101.862 1.00 27.14 N ANISOU 5022 N ASN B 158 3218 3784 3309 210 297 290 N ATOM 5023 CA ASN B 158 -27.654 -7.374 103.252 1.00 26.12 C ANISOU 5023 CA ASN B 158 3052 3633 3237 181 289 290 C ATOM 5024 C ASN B 158 -28.416 -6.233 103.931 1.00 28.21 C ANISOU 5024 C ASN B 158 3318 3874 3528 150 273 313 C ATOM 5025 O ASN B 158 -28.051 -5.064 103.769 1.00 28.44 O ANISOU 5025 O ASN B 158 3339 3905 3563 134 298 348 O ATOM 5026 CB ASN B 158 -26.136 -7.144 103.346 1.00 28.99 C ANISOU 5026 CB ASN B 158 3379 4012 3622 176 333 307 C ATOM 5027 CG ASN B 158 -25.589 -7.252 104.757 1.00 51.29 C ANISOU 5027 CG ASN B 158 6168 6816 6505 151 320 301 C ATOM 5028 OD1 ASN B 158 -26.118 -7.986 105.607 1.00 44.31 O ANISOU 5028 OD1 ASN B 158 5285 5912 5638 147 283 274 O ATOM 5029 ND2 ASN B 158 -24.464 -6.598 105.004 1.00 41.43 N ANISOU 5029 ND2 ASN B 158 4885 5572 5285 134 351 326 N ATOM 5030 N PRO B 159 -29.586 -6.534 104.570 1.00 22.62 N ANISOU 5030 N PRO B 159 2621 3141 2830 143 230 294 N ATOM 5031 CA PRO B 159 -30.393 -5.450 105.163 1.00 21.26 C ANISOU 5031 CA PRO B 159 2452 2947 2680 118 215 315 C ATOM 5032 C PRO B 159 -29.595 -4.615 106.159 1.00 23.48 C ANISOU 5032 C PRO B 159 2703 3214 3004 88 231 334 C ATOM 5033 O PRO B 159 -28.902 -5.162 107.022 1.00 22.56 O ANISOU 5033 O PRO B 159 2563 3092 2917 80 229 320 O ATOM 5034 CB PRO B 159 -31.548 -6.195 105.841 1.00 22.69 C ANISOU 5034 CB PRO B 159 2643 3107 2872 118 171 287 C ATOM 5035 CG PRO B 159 -31.605 -7.516 105.161 1.00 27.70 C ANISOU 5035 CG PRO B 159 3291 3755 3478 146 160 256 C ATOM 5036 CD PRO B 159 -30.202 -7.856 104.796 1.00 23.86 C ANISOU 5036 CD PRO B 159 2790 3292 2985 158 195 256 C ATOM 5037 N PRO B 160 -29.583 -3.274 105.991 1.00 18.66 N ANISOU 5037 N PRO B 160 2094 2598 2400 72 247 369 N ATOM 5038 CA PRO B 160 -28.756 -2.445 106.873 1.00 17.38 C ANISOU 5038 CA PRO B 160 1903 2421 2280 43 261 387 C ATOM 5039 C PRO B 160 -29.351 -2.297 108.264 1.00 18.68 C ANISOU 5039 C PRO B 160 2063 2554 2479 22 230 375 C ATOM 5040 O PRO B 160 -30.569 -2.394 108.431 1.00 17.20 O ANISOU 5040 O PRO B 160 1896 2353 2285 26 204 365 O ATOM 5041 CB PRO B 160 -28.697 -1.107 106.142 1.00 19.53 C ANISOU 5041 CB PRO B 160 2183 2695 2543 34 285 428 C ATOM 5042 CG PRO B 160 -29.970 -1.041 105.380 1.00 24.43 C ANISOU 5042 CG PRO B 160 2837 3317 3126 52 268 428 C ATOM 5043 CD PRO B 160 -30.305 -2.459 104.985 1.00 20.06 C ANISOU 5043 CD PRO B 160 2297 2780 2544 79 252 393 C ATOM 5044 N TYR B 161 -28.491 -2.056 109.272 1.00 14.26 N ANISOU 5044 N TYR B 161 1479 1982 1959 0 232 377 N ATOM 5045 CA TYR B 161 -28.942 -1.776 110.629 1.00 13.21 C ANISOU 5045 CA TYR B 161 1344 1818 1857 -21 206 368 C ATOM 5046 C TYR B 161 -29.638 -0.426 110.657 1.00 16.81 C ANISOU 5046 C TYR B 161 1814 2255 2319 -35 205 391 C ATOM 5047 O TYR B 161 -29.139 0.536 110.066 1.00 16.59 O ANISOU 5047 O TYR B 161 1782 2230 2292 -43 228 420 O ATOM 5048 CB TYR B 161 -27.750 -1.772 111.608 1.00 13.73 C ANISOU 5048 CB TYR B 161 1380 1876 1960 -40 208 365 C ATOM 5049 CG TYR B 161 -27.341 -3.146 112.103 1.00 14.80 C ANISOU 5049 CG TYR B 161 1504 2020 2100 -29 195 336 C ATOM 5050 CD1 TYR B 161 -26.945 -4.141 111.210 1.00 16.71 C ANISOU 5050 CD1 TYR B 161 1742 2288 2318 -4 208 325 C ATOM 5051 CD2 TYR B 161 -27.169 -3.393 113.463 1.00 15.19 C ANISOU 5051 CD2 TYR B 161 1545 2050 2178 -44 172 321 C ATOM 5052 CE1 TYR B 161 -26.482 -5.377 111.660 1.00 16.61 C ANISOU 5052 CE1 TYR B 161 1718 2281 2314 6 196 300 C ATOM 5053 CE2 TYR B 161 -26.683 -4.617 113.923 1.00 15.95 C ANISOU 5053 CE2 TYR B 161 1628 2152 2281 -35 160 297 C ATOM 5054 CZ TYR B 161 -26.348 -5.609 113.018 1.00 20.93 C ANISOU 5054 CZ TYR B 161 2255 2807 2891 -10 172 287 C ATOM 5055 OH TYR B 161 -25.878 -6.817 113.468 1.00 19.65 O ANISOU 5055 OH TYR B 161 2081 2648 2738 1 159 264 O ATOM 5056 N LYS B 162 -30.812 -0.358 111.280 1.00 12.33 N ANISOU 5056 N LYS B 162 1263 1667 1754 -36 180 380 N ATOM 5057 CA LYS B 162 -31.553 0.892 111.366 1.00 11.81 C ANISOU 5057 CA LYS B 162 1211 1579 1695 -46 178 399 C ATOM 5058 C LYS B 162 -31.649 1.361 112.801 1.00 14.63 C ANISOU 5058 C LYS B 162 1565 1907 2086 -67 163 391 C ATOM 5059 O LYS B 162 -31.709 0.541 113.716 1.00 12.58 O ANISOU 5059 O LYS B 162 1302 1642 1835 -67 146 366 O ATOM 5060 CB LYS B 162 -32.958 0.739 110.752 1.00 14.28 C ANISOU 5060 CB LYS B 162 1548 1894 1983 -27 164 396 C ATOM 5061 CG LYS B 162 -32.943 0.501 109.241 1.00 26.92 C ANISOU 5061 CG LYS B 162 3159 3522 3546 -6 177 407 C ATOM 5062 CD LYS B 162 -34.349 0.417 108.675 1.00 36.04 C ANISOU 5062 CD LYS B 162 4337 4676 4679 11 157 405 C ATOM 5063 CE LYS B 162 -34.342 0.214 107.182 1.00 50.66 C ANISOU 5063 CE LYS B 162 6205 6555 6489 32 166 415 C ATOM 5064 NZ LYS B 162 -35.718 0.185 106.625 1.00 61.43 N ANISOU 5064 NZ LYS B 162 7591 7916 7834 48 142 414 N ATOM 5065 N SER B 163 -31.638 2.685 113.010 1.00 11.76 N ANISOU 5065 N SER B 163 1206 1521 1741 -83 168 412 N ATOM 5066 CA SER B 163 -31.784 3.267 114.344 1.00 11.06 C ANISOU 5066 CA SER B 163 1120 1402 1681 -101 153 404 C ATOM 5067 C SER B 163 -33.165 2.972 114.898 1.00 13.24 C ANISOU 5067 C SER B 163 1414 1666 1951 -90 134 386 C ATOM 5068 O SER B 163 -34.104 2.762 114.128 1.00 12.55 O ANISOU 5068 O SER B 163 1337 1587 1843 -72 132 389 O ATOM 5069 CB SER B 163 -31.559 4.774 114.293 1.00 14.67 C ANISOU 5069 CB SER B 163 1580 1836 2157 -119 162 430 C ATOM 5070 OG SER B 163 -32.503 5.401 113.441 1.00 21.46 O ANISOU 5070 OG SER B 163 2459 2695 3002 -107 166 449 O ATOM 5071 N LEU B 164 -33.306 2.974 116.232 1.00 9.89 N ANISOU 5071 N LEU B 164 992 1220 1544 -99 120 369 N ATOM 5072 CA LEU B 164 -34.604 2.741 116.868 1.00 9.12 C ANISOU 5072 CA LEU B 164 910 1111 1445 -89 106 354 C ATOM 5073 C LEU B 164 -35.590 3.842 116.539 1.00 13.36 C ANISOU 5073 C LEU B 164 1462 1631 1984 -85 109 370 C ATOM 5074 O LEU B 164 -36.790 3.590 116.486 1.00 13.54 O ANISOU 5074 O LEU B 164 1493 1652 1999 -70 102 365 O ATOM 5075 CB LEU B 164 -34.454 2.584 118.389 1.00 8.74 C ANISOU 5075 CB LEU B 164 864 1044 1412 -100 94 334 C ATOM 5076 CG LEU B 164 -33.864 1.245 118.858 1.00 12.59 C ANISOU 5076 CG LEU B 164 1340 1546 1896 -99 85 315 C ATOM 5077 CD1 LEU B 164 -33.707 1.220 120.353 1.00 12.59 C ANISOU 5077 CD1 LEU B 164 1347 1527 1909 -109 72 299 C ATOM 5078 CD2 LEU B 164 -34.733 0.065 118.394 1.00 12.81 C ANISOU 5078 CD2 LEU B 164 1369 1592 1907 -79 80 305 C ATOM 5079 N LYS B 165 -35.081 5.058 116.232 1.00 10.10 N ANISOU 5079 N LYS B 165 1051 1205 1582 -97 119 392 N ATOM 5080 CA LYS B 165 -35.929 6.161 115.787 1.00 9.75 C ANISOU 5080 CA LYS B 165 1021 1143 1540 -92 122 411 C ATOM 5081 C LYS B 165 -36.583 5.811 114.443 1.00 13.10 C ANISOU 5081 C LYS B 165 1448 1590 1939 -72 125 424 C ATOM 5082 O LYS B 165 -37.800 5.885 114.318 1.00 11.62 O ANISOU 5082 O LYS B 165 1270 1397 1748 -57 116 423 O ATOM 5083 CB LYS B 165 -35.115 7.458 115.665 1.00 12.34 C ANISOU 5083 CB LYS B 165 1349 1452 1887 -111 131 434 C ATOM 5084 CG LYS B 165 -35.945 8.652 115.191 1.00 19.15 C ANISOU 5084 CG LYS B 165 2228 2294 2754 -105 134 456 C ATOM 5085 CD LYS B 165 -35.066 9.807 114.747 1.00 27.99 C ANISOU 5085 CD LYS B 165 3346 3399 3890 -124 145 484 C ATOM 5086 CE LYS B 165 -35.879 11.005 114.298 1.00 39.73 C ANISOU 5086 CE LYS B 165 4850 4863 5383 -118 146 507 C ATOM 5087 NZ LYS B 165 -36.726 10.693 113.109 1.00 46.99 N ANISOU 5087 NZ LYS B 165 5775 5804 6275 -95 148 521 N ATOM 5088 N ASP B 166 -35.765 5.378 113.448 1.00 10.01 N ANISOU 5088 N ASP B 166 1048 1226 1531 -71 136 434 N ATOM 5089 CA ASP B 166 -36.277 4.980 112.127 1.00 9.90 C ANISOU 5089 CA ASP B 166 1040 1235 1486 -50 137 444 C ATOM 5090 C ASP B 166 -37.147 3.733 112.220 1.00 13.23 C ANISOU 5090 C ASP B 166 1462 1669 1894 -33 119 419 C ATOM 5091 O ASP B 166 -38.166 3.646 111.539 1.00 12.56 O ANISOU 5091 O ASP B 166 1387 1589 1795 -17 109 423 O ATOM 5092 CB ASP B 166 -35.121 4.757 111.137 1.00 11.71 C ANISOU 5092 CB ASP B 166 1261 1491 1697 -51 157 458 C ATOM 5093 CG ASP B 166 -34.421 6.039 110.706 1.00 18.52 C ANISOU 5093 CG ASP B 166 2123 2344 2570 -66 176 492 C ATOM 5094 OD1 ASP B 166 -34.898 7.132 111.085 1.00 18.44 O ANISOU 5094 OD1 ASP B 166 2122 2305 2579 -74 172 504 O ATOM 5095 OD2 ASP B 166 -33.435 5.947 109.947 1.00 21.05 O ANISOU 5095 OD2 ASP B 166 2435 2686 2879 -68 197 507 O ATOM 5096 N ILE B 167 -36.759 2.772 113.086 1.00 10.19 N ANISOU 5096 N ILE B 167 1067 1288 1517 -38 113 394 N ATOM 5097 CA ILE B 167 -37.546 1.551 113.311 1.00 9.40 C ANISOU 5097 CA ILE B 167 966 1196 1411 -25 96 370 C ATOM 5098 C ILE B 167 -38.937 1.884 113.916 1.00 12.77 C ANISOU 5098 C ILE B 167 1400 1601 1851 -20 83 367 C ATOM 5099 O ILE B 167 -39.957 1.403 113.414 1.00 12.40 O ANISOU 5099 O ILE B 167 1356 1560 1796 -5 70 364 O ATOM 5100 CB ILE B 167 -36.747 0.519 114.185 1.00 12.27 C ANISOU 5100 CB ILE B 167 1317 1564 1781 -32 93 347 C ATOM 5101 CG1 ILE B 167 -35.545 -0.076 113.385 1.00 12.97 C ANISOU 5101 CG1 ILE B 167 1396 1679 1854 -29 105 347 C ATOM 5102 CG2 ILE B 167 -37.662 -0.587 114.703 1.00 11.71 C ANISOU 5102 CG2 ILE B 167 1245 1492 1711 -23 75 325 C ATOM 5103 CD1 ILE B 167 -34.640 -1.066 114.201 1.00 16.55 C ANISOU 5103 CD1 ILE B 167 1835 2137 2317 -36 102 327 C ATOM 5104 N TYR B 168 -38.974 2.751 114.951 1.00 9.77 N ANISOU 5104 N TYR B 168 1022 1195 1494 -32 88 369 N ATOM 5105 CA TYR B 168 -40.247 3.148 115.584 1.00 9.53 C ANISOU 5105 CA TYR B 168 998 1145 1478 -26 81 367 C ATOM 5106 C TYR B 168 -41.089 4.059 114.693 1.00 13.68 C ANISOU 5106 C TYR B 168 1531 1663 2002 -14 80 388 C ATOM 5107 O TYR B 168 -42.309 3.920 114.666 1.00 12.78 O ANISOU 5107 O TYR B 168 1417 1545 1893 -1 69 387 O ATOM 5108 CB TYR B 168 -40.011 3.780 116.967 1.00 10.67 C ANISOU 5108 CB TYR B 168 1148 1264 1644 -39 86 359 C ATOM 5109 CG TYR B 168 -40.097 2.776 118.100 1.00 12.11 C ANISOU 5109 CG TYR B 168 1326 1446 1830 -41 81 336 C ATOM 5110 CD1 TYR B 168 -39.072 1.858 118.325 1.00 13.93 C ANISOU 5110 CD1 TYR B 168 1547 1691 2053 -49 78 323 C ATOM 5111 CD2 TYR B 168 -41.216 2.720 118.926 1.00 12.48 C ANISOU 5111 CD2 TYR B 168 1376 1479 1886 -33 79 328 C ATOM 5112 CE1 TYR B 168 -39.159 0.909 119.346 1.00 13.82 C ANISOU 5112 CE1 TYR B 168 1532 1677 2042 -50 72 304 C ATOM 5113 CE2 TYR B 168 -41.311 1.783 119.958 1.00 12.91 C ANISOU 5113 CE2 TYR B 168 1429 1535 1943 -34 76 310 C ATOM 5114 CZ TYR B 168 -40.284 0.873 120.160 1.00 18.64 C ANISOU 5114 CZ TYR B 168 2148 2273 2661 -43 71 299 C ATOM 5115 OH TYR B 168 -40.381 -0.065 121.163 1.00 15.09 O ANISOU 5115 OH TYR B 168 1698 1823 2212 -44 66 283 O ATOM 5116 N ASP B 169 -40.436 4.950 113.905 1.00 10.85 N ANISOU 5116 N ASP B 169 1179 1305 1637 -20 90 411 N ATOM 5117 CA ASP B 169 -41.156 5.802 112.940 1.00 10.89 C ANISOU 5117 CA ASP B 169 1194 1306 1638 -8 87 435 C ATOM 5118 C ASP B 169 -41.808 4.949 111.862 1.00 15.08 C ANISOU 5118 C ASP B 169 1724 1860 2144 10 73 434 C ATOM 5119 O ASP B 169 -42.872 5.303 111.353 1.00 14.86 O ANISOU 5119 O ASP B 169 1702 1828 2117 25 61 445 O ATOM 5120 CB ASP B 169 -40.209 6.842 112.305 1.00 12.84 C ANISOU 5120 CB ASP B 169 1447 1550 1881 -19 103 461 C ATOM 5121 CG ASP B 169 -39.777 7.949 113.259 1.00 22.50 C ANISOU 5121 CG ASP B 169 2674 2742 3133 -37 111 465 C ATOM 5122 OD1 ASP B 169 -40.259 7.959 114.422 1.00 23.54 O ANISOU 5122 OD1 ASP B 169 2806 2855 3283 -38 106 446 O ATOM 5123 OD2 ASP B 169 -38.963 8.807 112.844 1.00 26.34 O ANISOU 5123 OD2 ASP B 169 3163 3222 3623 -49 123 487 O ATOM 5124 N GLU B 170 -41.188 3.799 111.535 1.00 11.90 N ANISOU 5124 N GLU B 170 1317 1484 1723 11 72 420 N ATOM 5125 CA GLU B 170 -41.749 2.864 110.571 1.00 11.91 C ANISOU 5125 CA GLU B 170 1320 1506 1700 29 55 414 C ATOM 5126 C GLU B 170 -42.937 2.112 111.178 1.00 16.44 C ANISOU 5126 C GLU B 170 1885 2072 2289 36 34 395 C ATOM 5127 O GLU B 170 -43.920 1.864 110.485 1.00 16.42 O ANISOU 5127 O GLU B 170 1885 2074 2281 51 14 397 O ATOM 5128 CB GLU B 170 -40.680 1.879 110.085 1.00 13.04 C ANISOU 5128 CB GLU B 170 1461 1676 1819 29 61 402 C ATOM 5129 CG GLU B 170 -41.161 0.969 108.968 1.00 18.75 C ANISOU 5129 CG GLU B 170 2192 2420 2513 49 42 395 C ATOM 5130 CD GLU B 170 -40.110 0.029 108.417 1.00 30.51 C ANISOU 5130 CD GLU B 170 3682 3936 3976 53 51 382 C ATOM 5131 OE1 GLU B 170 -38.905 0.284 108.643 1.00 28.97 O ANISOU 5131 OE1 GLU B 170 3480 3745 3783 42 75 388 O ATOM 5132 OE2 GLU B 170 -40.488 -0.920 107.694 1.00 15.00 O ANISOU 5132 OE2 GLU B 170 1724 1986 1990 70 32 368 O ATOM 5133 N TYR B 171 -42.861 1.778 112.498 1.00 12.35 N ANISOU 5133 N TYR B 171 1357 1542 1794 26 38 378 N ATOM 5134 CA TYR B 171 -43.954 1.078 113.187 1.00 11.64 C ANISOU 5134 CA TYR B 171 1257 1443 1722 31 24 363 C ATOM 5135 C TYR B 171 -45.286 1.818 113.003 1.00 15.35 C ANISOU 5135 C TYR B 171 1726 1898 2207 42 15 377 C ATOM 5136 O TYR B 171 -46.220 1.262 112.429 1.00 14.72 O ANISOU 5136 O TYR B 171 1641 1824 2127 54 -6 375 O ATOM 5137 CB TYR B 171 -43.645 0.908 114.691 1.00 12.19 C ANISOU 5137 CB TYR B 171 1321 1499 1811 18 35 349 C ATOM 5138 CG TYR B 171 -42.518 -0.063 114.998 1.00 13.14 C ANISOU 5138 CG TYR B 171 1438 1633 1921 8 38 332 C ATOM 5139 CD1 TYR B 171 -42.183 -1.079 114.105 1.00 14.85 C ANISOU 5139 CD1 TYR B 171 1653 1872 2118 15 28 324 C ATOM 5140 CD2 TYR B 171 -41.897 -0.067 116.244 1.00 13.50 C ANISOU 5140 CD2 TYR B 171 1482 1668 1978 -5 48 323 C ATOM 5141 CE1 TYR B 171 -41.195 -2.014 114.409 1.00 14.75 C ANISOU 5141 CE1 TYR B 171 1635 1870 2100 10 30 308 C ATOM 5142 CE2 TYR B 171 -40.904 -0.993 116.556 1.00 14.17 C ANISOU 5142 CE2 TYR B 171 1562 1764 2057 -12 48 308 C ATOM 5143 CZ TYR B 171 -40.571 -1.979 115.643 1.00 20.16 C ANISOU 5143 CZ TYR B 171 2317 2544 2798 -4 39 301 C ATOM 5144 OH TYR B 171 -39.590 -2.891 115.946 1.00 19.85 O ANISOU 5144 OH TYR B 171 2271 2514 2755 -9 39 287 O ATOM 5145 N PHE B 172 -45.347 3.107 113.438 1.00 12.09 N ANISOU 5145 N PHE B 172 1320 1465 1810 39 29 391 N ATOM 5146 CA PHE B 172 -46.572 3.922 113.347 1.00 12.03 C ANISOU 5146 CA PHE B 172 1310 1440 1820 51 23 405 C ATOM 5147 C PHE B 172 -47.034 4.091 111.900 1.00 16.97 C ANISOU 5147 C PHE B 172 1942 2077 2428 65 4 422 C ATOM 5148 O PHE B 172 -48.223 3.970 111.621 1.00 16.57 O ANISOU 5148 O PHE B 172 1883 2023 2390 79 -14 425 O ATOM 5149 CB PHE B 172 -46.362 5.302 114.004 1.00 13.53 C ANISOU 5149 CB PHE B 172 1510 1604 2026 45 41 416 C ATOM 5150 CG PHE B 172 -45.818 5.251 115.417 1.00 14.14 C ANISOU 5150 CG PHE B 172 1587 1670 2115 32 57 399 C ATOM 5151 CD1 PHE B 172 -46.619 4.832 116.475 1.00 16.22 C ANISOU 5151 CD1 PHE B 172 1842 1924 2397 36 60 384 C ATOM 5152 CD2 PHE B 172 -44.547 5.724 115.705 1.00 15.52 C ANISOU 5152 CD2 PHE B 172 1772 1841 2285 15 70 399 C ATOM 5153 CE1 PHE B 172 -46.122 4.804 117.781 1.00 16.45 C ANISOU 5153 CE1 PHE B 172 1876 1943 2432 25 74 369 C ATOM 5154 CE2 PHE B 172 -44.053 5.697 117.012 1.00 17.64 C ANISOU 5154 CE2 PHE B 172 2043 2097 2562 4 80 382 C ATOM 5155 CZ PHE B 172 -44.845 5.238 118.040 1.00 15.16 C ANISOU 5155 CZ PHE B 172 1724 1775 2260 9 82 367 C ATOM 5156 N ARG B 173 -46.082 4.361 110.970 1.00 14.64 N ANISOU 5156 N ARG B 173 1661 1795 2105 62 10 434 N ATOM 5157 CA ARG B 173 -46.395 4.535 109.538 1.00 15.08 C ANISOU 5157 CA ARG B 173 1728 1865 2138 77 -7 452 C ATOM 5158 C ARG B 173 -47.012 3.258 108.947 1.00 18.69 C ANISOU 5158 C ARG B 173 2179 2340 2581 88 -34 436 C ATOM 5159 O ARG B 173 -47.990 3.334 108.201 1.00 18.59 O ANISOU 5159 O ARG B 173 2169 2328 2568 103 -59 445 O ATOM 5160 CB ARG B 173 -45.127 4.941 108.752 1.00 15.05 C ANISOU 5160 CB ARG B 173 1740 1875 2104 70 11 467 C ATOM 5161 CG ARG B 173 -45.348 5.065 107.237 1.00 26.04 C ANISOU 5161 CG ARG B 173 3148 3283 3462 86 -4 487 C ATOM 5162 CD ARG B 173 -44.139 5.674 106.520 1.00 35.69 C ANISOU 5162 CD ARG B 173 4386 4517 4659 80 20 508 C ATOM 5163 NE ARG B 173 -42.953 4.812 106.594 1.00 34.87 N ANISOU 5163 NE ARG B 173 4277 4433 4537 71 37 492 N ATOM 5164 CZ ARG B 173 -41.925 5.033 107.410 1.00 40.87 C ANISOU 5164 CZ ARG B 173 5027 5187 5313 52 61 489 C ATOM 5165 NH1 ARG B 173 -41.919 6.095 108.207 1.00 20.10 N ANISOU 5165 NH1 ARG B 173 2394 2529 2713 39 71 500 N ATOM 5166 NH2 ARG B 173 -40.887 4.208 107.417 1.00 25.30 N ANISOU 5166 NH2 ARG B 173 3050 3235 3327 47 73 475 N ATOM 5167 N GLU B 174 -46.447 2.082 109.297 1.00 13.79 N ANISOU 5167 N GLU B 174 1552 1732 1953 81 -33 412 N ATOM 5168 CA GLU B 174 -46.961 0.795 108.810 1.00 13.34 C ANISOU 5168 CA GLU B 174 1491 1689 1887 91 -61 394 C ATOM 5169 C GLU B 174 -48.305 0.458 109.440 1.00 17.25 C ANISOU 5169 C GLU B 174 1967 2169 2418 94 -79 387 C ATOM 5170 O GLU B 174 -49.201 -0.022 108.749 1.00 16.20 O ANISOU 5170 O GLU B 174 1830 2040 2285 106 -110 385 O ATOM 5171 CB GLU B 174 -45.948 -0.330 109.067 1.00 14.20 C ANISOU 5171 CB GLU B 174 1598 1813 1982 83 -53 371 C ATOM 5172 CG GLU B 174 -44.737 -0.276 108.154 1.00 16.50 C ANISOU 5172 CG GLU B 174 1907 2127 2236 85 -39 376 C ATOM 5173 CD GLU B 174 -45.037 -0.620 106.713 1.00 29.73 C ANISOU 5173 CD GLU B 174 3599 3820 3876 104 -61 378 C ATOM 5174 OE1 GLU B 174 -45.469 -1.765 106.453 1.00 22.96 O ANISOU 5174 OE1 GLU B 174 2741 2970 3014 112 -87 357 O ATOM 5175 OE2 GLU B 174 -44.845 0.256 105.842 1.00 22.21 O ANISOU 5175 OE2 GLU B 174 2664 2874 2901 110 -54 402 O ATOM 5176 N LEU B 175 -48.462 0.736 110.756 1.00 14.56 N ANISOU 5176 N LEU B 175 1612 1810 2108 84 -61 384 N ATOM 5177 CA LEU B 175 -49.720 0.465 111.461 1.00 14.83 C ANISOU 5177 CA LEU B 175 1625 1829 2178 87 -71 380 C ATOM 5178 C LEU B 175 -50.860 1.359 110.948 1.00 20.00 C ANISOU 5178 C LEU B 175 2276 2473 2849 102 -85 401 C ATOM 5179 O LEU B 175 -51.977 0.875 110.770 1.00 20.73 O ANISOU 5179 O LEU B 175 2351 2562 2962 110 -110 399 O ATOM 5180 CB LEU B 175 -49.547 0.621 112.989 1.00 14.62 C ANISOU 5180 CB LEU B 175 1591 1788 2176 76 -44 374 C ATOM 5181 CG LEU B 175 -48.650 -0.439 113.676 1.00 19.11 C ANISOU 5181 CG LEU B 175 2159 2366 2737 62 -35 353 C ATOM 5182 CD1 LEU B 175 -48.431 -0.101 115.142 1.00 19.14 C ANISOU 5182 CD1 LEU B 175 2160 2353 2757 52 -9 349 C ATOM 5183 CD2 LEU B 175 -49.239 -1.841 113.534 1.00 21.43 C ANISOU 5183 CD2 LEU B 175 2438 2666 3038 64 -59 339 C ATOM 5184 N ASP B 176 -50.562 2.663 110.667 1.00 16.29 N ANISOU 5184 N ASP B 176 1822 1996 2373 105 -72 420 N ATOM 5185 CA AASP B 176 -51.566 3.601 110.134 0.50 16.47 C ANISOU 5185 CA AASP B 176 1842 2005 2409 120 -86 442 C ATOM 5186 CA BASP B 176 -51.573 3.592 110.148 0.50 16.12 C ANISOU 5186 CA BASP B 176 1798 1962 2366 120 -86 442 C ATOM 5187 C ASP B 176 -52.036 3.179 108.746 1.00 20.47 C ANISOU 5187 C ASP B 176 2354 2528 2896 133 -122 447 C ATOM 5188 O ASP B 176 -53.235 3.158 108.481 1.00 20.74 O ANISOU 5188 O ASP B 176 2373 2555 2952 145 -148 453 O ATOM 5189 CB AASP B 176 -51.007 5.040 110.095 0.50 18.62 C ANISOU 5189 CB AASP B 176 2133 2266 2677 119 -64 462 C ATOM 5190 CB BASP B 176 -51.038 5.043 110.140 0.50 17.84 C ANISOU 5190 CB BASP B 176 2033 2166 2580 119 -63 462 C ATOM 5191 CG AASP B 176 -51.179 5.798 111.396 0.50 31.30 C ANISOU 5191 CG AASP B 176 3731 3846 4315 115 -38 461 C ATOM 5192 CG BASP B 176 -52.079 6.090 109.745 0.50 26.43 C ANISOU 5192 CG BASP B 176 3119 3237 3688 135 -75 485 C ATOM 5193 OD1AASP B 176 -52.328 6.171 111.716 0.50 33.37 O ANISOU 5193 OD1AASP B 176 3979 4092 4609 127 -43 467 O ATOM 5194 OD1BASP B 176 -53.287 5.845 109.976 0.50 26.20 O ANISOU 5194 OD1BASP B 176 3067 3199 3688 146 -91 483 O ATOM 5195 OD2AASP B 176 -50.153 6.133 112.027 0.50 36.19 O ANISOU 5195 OD2AASP B 176 4362 4461 4928 100 -13 456 O ATOM 5196 OD2BASP B 176 -51.679 7.183 109.303 0.50 33.50 O ANISOU 5196 OD2BASP B 176 4032 4123 4573 137 -67 506 O ATOM 5197 N ALA B 177 -51.083 2.835 107.851 1.00 16.46 N ANISOU 5197 N ALA B 177 1868 2042 2345 131 -125 445 N ATOM 5198 CA ALA B 177 -51.408 2.423 106.478 1.00 16.15 C ANISOU 5198 CA ALA B 177 1842 2018 2277 145 -160 448 C ATOM 5199 C ALA B 177 -52.142 1.078 106.451 1.00 18.57 C ANISOU 5199 C ALA B 177 2132 2330 2595 148 -193 426 C ATOM 5200 O ALA B 177 -52.984 0.861 105.585 1.00 18.89 O ANISOU 5200 O ALA B 177 2173 2373 2633 161 -231 429 O ATOM 5201 CB ALA B 177 -50.140 2.342 105.641 1.00 16.88 C ANISOU 5201 CB ALA B 177 1962 2133 2320 144 -148 450 C ATOM 5202 N ALA B 178 -51.812 0.169 107.396 1.00 13.01 N ANISOU 5202 N ALA B 178 1414 1626 1905 135 -180 404 N ATOM 5203 CA ALA B 178 -52.430 -1.156 107.456 1.00 12.56 C ANISOU 5203 CA ALA B 178 1340 1571 1863 134 -209 383 C ATOM 5204 C ALA B 178 -53.873 -1.080 107.927 1.00 16.64 C ANISOU 5204 C ALA B 178 1826 2069 2429 137 -226 389 C ATOM 5205 O ALA B 178 -54.713 -1.825 107.431 1.00 16.68 O ANISOU 5205 O ALA B 178 1819 2073 2445 142 -264 382 O ATOM 5206 CB ALA B 178 -51.630 -2.065 108.366 1.00 12.87 C ANISOU 5206 CB ALA B 178 1373 1612 1903 119 -188 361 C ATOM 5207 N ILE B 179 -54.174 -0.164 108.881 1.00 12.79 N ANISOU 5207 N ILE B 179 1324 1563 1970 135 -197 403 N ATOM 5208 CA ILE B 179 -55.556 0.047 109.350 1.00 13.10 C ANISOU 5208 CA ILE B 179 1333 1585 2059 141 -207 412 C ATOM 5209 C ILE B 179 -56.426 0.681 108.228 1.00 16.48 C ANISOU 5209 C ILE B 179 1762 2012 2489 158 -242 431 C ATOM 5210 O ILE B 179 -57.601 0.347 108.100 1.00 15.50 O ANISOU 5210 O ILE B 179 1611 1880 2398 165 -272 433 O ATOM 5211 CB ILE B 179 -55.583 0.882 110.669 1.00 16.19 C ANISOU 5211 CB ILE B 179 1714 1960 2478 137 -164 419 C ATOM 5212 CG1 ILE B 179 -54.990 0.063 111.846 1.00 16.87 C ANISOU 5212 CG1 ILE B 179 1796 2048 2569 120 -138 400 C ATOM 5213 CG2 ILE B 179 -57.015 1.367 110.993 1.00 17.74 C ANISOU 5213 CG2 ILE B 179 1880 2138 2722 149 -170 434 C ATOM 5214 CD1 ILE B 179 -54.782 0.865 113.154 1.00 24.72 C ANISOU 5214 CD1 ILE B 179 2788 3026 3577 116 -95 403 C ATOM 5215 N ASN B 180 -55.809 1.515 107.369 1.00 14.13 N ANISOU 5215 N ASN B 180 1494 1721 2153 166 -241 444 N ATOM 5216 CA ASN B 180 -56.504 2.112 106.218 1.00 14.94 C ANISOU 5216 CA ASN B 180 1604 1822 2248 184 -276 464 C ATOM 5217 C ASN B 180 -56.475 1.163 104.998 1.00 18.87 C ANISOU 5217 C ASN B 180 2119 2340 2712 189 -319 452 C ATOM 5218 O ASN B 180 -57.222 1.362 104.039 1.00 18.80 O ANISOU 5218 O ASN B 180 2113 2330 2699 204 -359 463 O ATOM 5219 CB ASN B 180 -55.875 3.467 105.849 1.00 18.24 C ANISOU 5219 CB ASN B 180 2050 2239 2643 189 -254 487 C ATOM 5220 CG ASN B 180 -55.908 4.488 106.966 1.00 50.83 C ANISOU 5220 CG ASN B 180 6166 6344 6802 186 -215 497 C ATOM 5221 OD1 ASN B 180 -56.739 4.424 107.882 1.00 43.83 O ANISOU 5221 OD1 ASN B 180 5250 5443 5961 186 -209 493 O ATOM 5222 ND2 ASN B 180 -55.029 5.478 106.887 1.00 46.82 N ANISOU 5222 ND2 ASN B 180 5683 5833 6273 183 -188 511 N ATOM 5223 N GLY B 181 -55.614 0.147 105.060 1.00 15.54 N ANISOU 5223 N GLY B 181 1707 1932 2264 179 -312 428 N ATOM 5224 CA GLY B 181 -55.428 -0.806 103.971 1.00 15.37 C ANISOU 5224 CA GLY B 181 1706 1928 2205 185 -349 412 C ATOM 5225 C GLY B 181 -56.574 -1.781 103.802 1.00 19.65 C ANISOU 5225 C GLY B 181 2225 2464 2778 187 -398 399 C ATOM 5226 O GLY B 181 -56.897 -2.165 102.676 1.00 19.78 O ANISOU 5226 O GLY B 181 2257 2488 2770 198 -443 394 O ATOM 5227 N PHE B 182 -57.195 -2.217 104.933 1.00 15.62 N ANISOU 5227 N PHE B 182 1676 1937 2321 175 -390 393 N ATOM 5228 CA PHE B 182 -58.315 -3.171 104.893 1.00 15.45 C ANISOU 5228 CA PHE B 182 1626 1907 2340 173 -434 382 C ATOM 5229 C PHE B 182 -59.451 -2.675 103.988 1.00 21.61 C ANISOU 5229 C PHE B 182 2397 2680 3132 189 -481 399 C ATOM 5230 O PHE B 182 -59.772 -1.482 103.992 1.00 21.19 O ANISOU 5230 O PHE B 182 2342 2621 3089 199 -469 424 O ATOM 5231 CB PHE B 182 -58.849 -3.458 106.311 1.00 16.57 C ANISOU 5231 CB PHE B 182 1725 2031 2539 159 -408 382 C ATOM 5232 CG PHE B 182 -57.911 -4.256 107.188 1.00 16.78 C ANISOU 5232 CG PHE B 182 1756 2062 2558 142 -375 363 C ATOM 5233 CD1 PHE B 182 -57.768 -5.629 107.012 1.00 18.92 C ANISOU 5233 CD1 PHE B 182 2027 2336 2826 134 -401 339 C ATOM 5234 CD2 PHE B 182 -57.274 -3.663 108.272 1.00 18.35 C ANISOU 5234 CD2 PHE B 182 1954 2258 2759 135 -321 369 C ATOM 5235 CE1 PHE B 182 -56.939 -6.377 107.857 1.00 19.34 C ANISOU 5235 CE1 PHE B 182 2082 2391 2875 120 -372 323 C ATOM 5236 CE2 PHE B 182 -56.444 -4.412 109.115 1.00 20.63 C ANISOU 5236 CE2 PHE B 182 2246 2550 3043 120 -294 352 C ATOM 5237 CZ PHE B 182 -56.273 -5.761 108.894 1.00 18.51 C ANISOU 5237 CZ PHE B 182 1978 2285 2769 113 -319 331 C ATOM 5238 N ASN B 183 -60.048 -3.592 103.199 1.00 19.93 N ANISOU 5238 N ASN B 183 2184 2469 2922 192 -538 385 N ATOM 5239 CA ASN B 183 -61.145 -3.256 102.290 1.00 21.36 C ANISOU 5239 CA ASN B 183 2357 2643 3115 207 -592 398 C ATOM 5240 C ASN B 183 -62.136 -4.421 102.200 1.00 27.63 C ANISOU 5240 C ASN B 183 3120 3426 3952 200 -646 382 C ATOM 5241 O ASN B 183 -61.730 -5.559 101.952 1.00 27.37 O ANISOU 5241 O ASN B 183 3101 3397 3900 193 -665 355 O ATOM 5242 CB ASN B 183 -60.597 -2.895 100.885 1.00 22.93 C ANISOU 5242 CB ASN B 183 2607 2860 3244 225 -617 400 C ATOM 5243 CG ASN B 183 -61.642 -2.345 99.928 1.00 52.35 C ANISOU 5243 CG ASN B 183 6332 6581 6977 243 -671 418 C ATOM 5244 OD1 ASN B 183 -62.815 -2.157 100.277 1.00 48.27 O ANISOU 5244 OD1 ASN B 183 5773 6046 6521 243 -692 431 O ATOM 5245 ND2 ASN B 183 -61.224 -2.043 98.713 1.00 46.90 N ANISOU 5245 ND2 ASN B 183 5689 5906 6225 259 -693 422 N ATOM 5246 N ASP B 184 -63.442 -4.134 102.401 1.00 26.72 N ANISOU 5246 N ASP B 184 2961 3293 3898 203 -670 400 N ATOM 5247 CA ASP B 184 -64.500 -5.163 102.375 1.00 27.73 C ANISOU 5247 CA ASP B 184 3051 3407 4079 194 -721 389 C ATOM 5248 C ASP B 184 -64.650 -5.815 100.985 1.00 31.46 C ANISOU 5248 C ASP B 184 3552 3884 4516 203 -795 372 C ATOM 5249 O ASP B 184 -65.164 -6.930 100.882 1.00 31.80 O ANISOU 5249 O ASP B 184 3577 3917 4588 192 -839 353 O ATOM 5250 CB ASP B 184 -65.847 -4.572 102.842 1.00 30.46 C ANISOU 5250 CB ASP B 184 3341 3734 4497 197 -728 416 C ATOM 5251 CG ASP B 184 -65.837 -4.089 104.284 1.00 45.12 C ANISOU 5251 CG ASP B 184 5167 5584 6394 189 -659 430 C ATOM 5252 OD1 ASP B 184 -64.914 -3.325 104.648 1.00 45.95 O ANISOU 5252 OD1 ASP B 184 5300 5697 6461 193 -606 435 O ATOM 5253 OD2 ASP B 184 -66.799 -4.400 105.020 1.00 54.65 O ANISOU 5253 OD2 ASP B 184 6321 6775 7669 181 -658 438 O ATOM 5254 N SER B 185 -64.200 -5.120 99.924 1.00 27.58 N ANISOU 5254 N SER B 185 3108 3408 3962 222 -808 377 N ATOM 5255 CA SER B 185 -64.275 -5.644 98.555 1.00 27.48 C ANISOU 5255 CA SER B 185 3133 3404 3906 235 -875 360 C ATOM 5256 C SER B 185 -63.188 -6.695 98.302 1.00 30.32 C ANISOU 5256 C SER B 185 3531 3775 4212 230 -870 326 C ATOM 5257 O SER B 185 -63.366 -7.577 97.459 1.00 30.45 O ANISOU 5257 O SER B 185 3568 3792 4210 234 -929 301 O ATOM 5258 CB SER B 185 -64.153 -4.508 97.543 1.00 30.79 C ANISOU 5258 CB SER B 185 3590 3835 4274 259 -886 381 C ATOM 5259 N ALA B 186 -62.060 -6.600 99.033 1.00 25.53 N ANISOU 5259 N ALA B 186 2937 3180 3584 222 -802 323 N ATOM 5260 CA ALA B 186 -60.947 -7.532 98.875 1.00 24.96 C ANISOU 5260 CA ALA B 186 2900 3120 3464 219 -790 292 C ATOM 5261 C ALA B 186 -61.265 -8.905 99.495 1.00 28.60 C ANISOU 5261 C ALA B 186 3332 3565 3972 199 -809 266 C ATOM 5262 O ALA B 186 -62.229 -9.035 100.260 1.00 28.66 O ANISOU 5262 O ALA B 186 3287 3551 4050 185 -816 277 O ATOM 5263 CB ALA B 186 -59.688 -6.952 99.505 1.00 25.15 C ANISOU 5263 CB ALA B 186 2940 3159 3457 215 -714 299 C ATOM 5264 N GLN B 187 -60.443 -9.925 99.173 1.00 24.38 N ANISOU 5264 N GLN B 187 2828 3036 3397 199 -815 234 N ATOM 5265 CA GLN B 187 -60.600 -11.277 99.725 1.00 23.74 C ANISOU 5265 CA GLN B 187 2726 2939 3357 181 -833 209 C ATOM 5266 C GLN B 187 -60.356 -11.265 101.251 1.00 26.42 C ANISOU 5266 C GLN B 187 3028 3270 3741 160 -770 221 C ATOM 5267 O GLN B 187 -59.617 -10.412 101.749 1.00 25.76 O ANISOU 5267 O GLN B 187 2952 3200 3637 162 -711 237 O ATOM 5268 CB GLN B 187 -59.615 -12.259 99.036 1.00 25.03 C ANISOU 5268 CB GLN B 187 2937 3112 3460 190 -846 171 C ATOM 5269 CG GLN B 187 -59.781 -12.347 97.507 1.00 40.55 C ANISOU 5269 CG GLN B 187 4948 5087 5372 214 -907 155 C ATOM 5270 CD GLN B 187 -61.078 -13.011 97.099 1.00 58.72 C ANISOU 5270 CD GLN B 187 7228 7364 7719 209 -987 145 C ATOM 5271 OE1 GLN B 187 -61.620 -13.870 97.810 1.00 55.12 O ANISOU 5271 OE1 GLN B 187 6733 6885 7327 188 -1003 137 O ATOM 5272 NE2 GLN B 187 -61.548 -12.701 95.899 1.00 48.84 N ANISOU 5272 NE2 GLN B 187 6005 6119 6434 228 -1042 144 N ATOM 5273 N PRO B 188 -60.941 -12.231 102.018 1.00 22.07 N ANISOU 5273 N PRO B 188 2438 2697 3252 140 -784 213 N ATOM 5274 CA PRO B 188 -60.664 -12.271 103.474 1.00 20.99 C ANISOU 5274 CA PRO B 188 2270 2553 3150 122 -724 224 C ATOM 5275 C PRO B 188 -59.178 -12.506 103.764 1.00 22.35 C ANISOU 5275 C PRO B 188 2477 2741 3273 122 -677 208 C ATOM 5276 O PRO B 188 -58.443 -12.958 102.878 1.00 21.49 O ANISOU 5276 O PRO B 188 2410 2644 3111 135 -695 184 O ATOM 5277 CB PRO B 188 -61.530 -13.444 103.971 1.00 23.07 C ANISOU 5277 CB PRO B 188 2495 2791 3481 102 -757 217 C ATOM 5278 CG PRO B 188 -62.532 -13.684 102.872 1.00 28.33 C ANISOU 5278 CG PRO B 188 3157 3447 4160 109 -834 210 C ATOM 5279 CD PRO B 188 -61.846 -13.321 101.606 1.00 24.15 C ANISOU 5279 CD PRO B 188 2685 2939 3552 133 -853 196 C ATOM 5280 N ILE B 189 -58.721 -12.176 105.004 1.00 16.87 N ANISOU 5280 N ILE B 189 1767 2048 2596 111 -616 222 N ATOM 5281 CA ILE B 189 -57.303 -12.352 105.393 1.00 15.52 C ANISOU 5281 CA ILE B 189 1622 1890 2383 110 -570 210 C ATOM 5282 C ILE B 189 -56.790 -13.741 104.989 1.00 18.78 C ANISOU 5282 C ILE B 189 2056 2301 2780 109 -600 176 C ATOM 5283 O ILE B 189 -55.808 -13.842 104.258 1.00 18.52 O ANISOU 5283 O ILE B 189 2063 2285 2690 124 -597 158 O ATOM 5284 CB ILE B 189 -57.089 -12.068 106.910 1.00 17.54 C ANISOU 5284 CB ILE B 189 1852 2142 2671 94 -513 226 C ATOM 5285 CG1 ILE B 189 -57.580 -10.643 107.285 1.00 17.34 C ANISOU 5285 CG1 ILE B 189 1810 2118 2660 98 -483 257 C ATOM 5286 CG2 ILE B 189 -55.616 -12.277 107.300 1.00 16.35 C ANISOU 5286 CG2 ILE B 189 1728 2004 2481 93 -472 213 C ATOM 5287 CD1 ILE B 189 -57.508 -10.322 108.780 1.00 18.72 C ANISOU 5287 CD1 ILE B 189 1961 2286 2867 84 -430 273 C ATOM 5288 N PHE B 190 -57.504 -14.799 105.397 1.00 15.14 N ANISOU 5288 N PHE B 190 1567 1815 2369 94 -630 167 N ATOM 5289 CA PHE B 190 -57.191 -16.168 104.978 1.00 15.59 C ANISOU 5289 CA PHE B 190 1642 1863 2418 93 -667 134 C ATOM 5290 C PHE B 190 -58.405 -16.807 104.289 1.00 20.86 C ANISOU 5290 C PHE B 190 2295 2510 3121 91 -738 125 C ATOM 5291 O PHE B 190 -59.534 -16.358 104.494 1.00 20.31 O ANISOU 5291 O PHE B 190 2189 2430 3099 83 -752 148 O ATOM 5292 CB PHE B 190 -56.744 -17.025 106.186 1.00 16.86 C ANISOU 5292 CB PHE B 190 1786 2010 2609 75 -637 130 C ATOM 5293 CG PHE B 190 -55.502 -16.518 106.877 1.00 17.88 C ANISOU 5293 CG PHE B 190 1930 2158 2705 77 -573 136 C ATOM 5294 CD1 PHE B 190 -54.241 -16.754 106.340 1.00 20.01 C ANISOU 5294 CD1 PHE B 190 2240 2446 2919 91 -563 113 C ATOM 5295 CD2 PHE B 190 -55.587 -15.843 108.088 1.00 19.46 C ANISOU 5295 CD2 PHE B 190 2104 2358 2933 64 -525 162 C ATOM 5296 CE1 PHE B 190 -53.094 -16.286 106.981 1.00 20.21 C ANISOU 5296 CE1 PHE B 190 2274 2486 2919 92 -507 119 C ATOM 5297 CE2 PHE B 190 -54.437 -15.391 108.736 1.00 21.27 C ANISOU 5297 CE2 PHE B 190 2347 2602 3133 65 -471 166 C ATOM 5298 CZ PHE B 190 -53.198 -15.610 108.175 1.00 19.05 C ANISOU 5298 CZ PHE B 190 2102 2338 2800 78 -464 145 C ATOM 5299 N SER B 191 -58.172 -17.856 103.463 1.00 19.35 N ANISOU 5299 N SER B 191 2132 2311 2908 98 -786 91 N ATOM 5300 CA SER B 191 -59.261 -18.564 102.769 1.00 20.83 C ANISOU 5300 CA SER B 191 2309 2476 3128 95 -861 78 C ATOM 5301 C SER B 191 -60.162 -19.291 103.777 1.00 26.93 C ANISOU 5301 C SER B 191 3030 3218 3985 66 -871 90 C ATOM 5302 O SER B 191 -61.370 -19.410 103.556 1.00 27.65 O ANISOU 5302 O SER B 191 3090 3291 4126 57 -918 98 O ATOM 5303 CB SER B 191 -58.693 -19.558 101.760 1.00 24.80 C ANISOU 5303 CB SER B 191 2860 2977 3587 110 -905 35 C ATOM 5304 OG SER B 191 -57.917 -20.557 102.402 1.00 33.39 O ANISOU 5304 OG SER B 191 3951 4054 4680 101 -884 17 O ATOM 5305 N ASP B 192 -59.571 -19.764 104.888 1.00 23.92 N ANISOU 5305 N ASP B 192 2637 2831 3621 52 -825 93 N ATOM 5306 CA ASP B 192 -60.312 -20.397 105.973 1.00 23.87 C ANISOU 5306 CA ASP B 192 2582 2798 3690 25 -822 110 C ATOM 5307 C ASP B 192 -60.148 -19.577 107.256 1.00 26.93 C ANISOU 5307 C ASP B 192 2945 3197 4092 16 -748 143 C ATOM 5308 O ASP B 192 -59.027 -19.191 107.602 1.00 26.06 O ANISOU 5308 O ASP B 192 2859 3105 3936 25 -699 141 O ATOM 5309 CB ASP B 192 -59.822 -21.846 106.190 1.00 26.05 C ANISOU 5309 CB ASP B 192 2869 3052 3976 15 -839 83 C ATOM 5310 CG ASP B 192 -60.506 -22.569 107.347 1.00 39.46 C ANISOU 5310 CG ASP B 192 4520 4722 5752 -14 -832 103 C ATOM 5311 OD1 ASP B 192 -61.725 -22.345 107.553 1.00 40.15 O ANISOU 5311 OD1 ASP B 192 4563 4797 5897 -28 -848 128 O ATOM 5312 OD2 ASP B 192 -59.850 -23.423 107.982 1.00 46.76 O ANISOU 5312 OD2 ASP B 192 5451 5635 6679 -23 -814 94 O ATOM 5313 N ALA B 193 -61.268 -19.289 107.951 1.00 22.66 N ANISOU 5313 N ALA B 193 2353 2642 3614 1 -741 174 N ATOM 5314 CA ALA B 193 -61.248 -18.494 109.182 1.00 21.55 C ANISOU 5314 CA ALA B 193 2188 2510 3489 -5 -673 205 C ATOM 5315 C ALA B 193 -60.393 -19.157 110.277 1.00 23.51 C ANISOU 5315 C ALA B 193 2443 2755 3736 -17 -630 203 C ATOM 5316 O ALA B 193 -59.702 -18.464 111.023 1.00 21.55 O ANISOU 5316 O ALA B 193 2203 2523 3462 -14 -573 214 O ATOM 5317 CB ALA B 193 -62.666 -18.275 109.685 1.00 22.70 C ANISOU 5317 CB ALA B 193 2277 2640 3707 -19 -678 236 C ATOM 5318 N GLY B 194 -60.404 -20.495 110.314 1.00 20.36 N ANISOU 5318 N GLY B 194 2042 2333 3362 -31 -662 187 N ATOM 5319 CA GLY B 194 -59.648 -21.273 111.299 1.00 19.60 C ANISOU 5319 CA GLY B 194 1951 2229 3268 -42 -630 184 C ATOM 5320 C GLY B 194 -58.142 -21.073 111.231 1.00 22.12 C ANISOU 5320 C GLY B 194 2316 2571 3518 -27 -599 165 C ATOM 5321 O GLY B 194 -57.436 -21.348 112.206 1.00 21.44 O ANISOU 5321 O GLY B 194 2234 2485 3429 -34 -560 170 O ATOM 5322 N ILE B 195 -57.630 -20.597 110.066 1.00 17.84 N ANISOU 5322 N ILE B 195 1809 2048 2922 -5 -617 144 N ATOM 5323 CA ILE B 195 -56.189 -20.343 109.886 1.00 17.18 C ANISOU 5323 CA ILE B 195 1767 1988 2774 11 -587 127 C ATOM 5324 C ILE B 195 -55.717 -19.173 110.778 1.00 19.59 C ANISOU 5324 C ILE B 195 2068 2313 3063 12 -522 152 C ATOM 5325 O ILE B 195 -54.656 -19.261 111.400 1.00 19.15 O ANISOU 5325 O ILE B 195 2026 2264 2984 12 -486 148 O ATOM 5326 CB ILE B 195 -55.842 -20.112 108.383 1.00 20.50 C ANISOU 5326 CB ILE B 195 2224 2424 3141 35 -621 102 C ATOM 5327 CG1 ILE B 195 -56.285 -21.325 107.517 1.00 21.71 C ANISOU 5327 CG1 ILE B 195 2386 2555 3308 36 -689 73 C ATOM 5328 CG2 ILE B 195 -54.355 -19.818 108.206 1.00 20.25 C ANISOU 5328 CG2 ILE B 195 2231 2418 3047 52 -585 88 C ATOM 5329 CD1 ILE B 195 -56.118 -21.117 105.987 1.00 28.72 C ANISOU 5329 CD1 ILE B 195 3313 3458 4142 60 -728 48 C ATOM 5330 N ASP B 196 -56.516 -18.086 110.848 1.00 15.58 N ANISOU 5330 N ASP B 196 1539 1811 2570 13 -510 176 N ATOM 5331 CA ASP B 196 -56.203 -16.952 111.720 1.00 14.42 C ANISOU 5331 CA ASP B 196 1387 1678 2412 13 -452 199 C ATOM 5332 C ASP B 196 -56.414 -17.355 113.188 1.00 17.24 C ANISOU 5332 C ASP B 196 1719 2021 2811 -6 -420 217 C ATOM 5333 O ASP B 196 -57.537 -17.310 113.691 1.00 16.82 O ANISOU 5333 O ASP B 196 1630 1954 2807 -16 -419 238 O ATOM 5334 CB ASP B 196 -57.068 -15.725 111.350 1.00 15.85 C ANISOU 5334 CB ASP B 196 1554 1866 2601 21 -452 220 C ATOM 5335 CG ASP B 196 -56.815 -14.492 112.209 1.00 19.11 C ANISOU 5335 CG ASP B 196 1964 2290 3005 23 -395 242 C ATOM 5336 OD1 ASP B 196 -55.803 -14.480 112.953 1.00 19.27 O ANISOU 5336 OD1 ASP B 196 2001 2318 3004 20 -357 239 O ATOM 5337 OD2 ASP B 196 -57.612 -13.541 112.124 1.00 20.19 O ANISOU 5337 OD2 ASP B 196 2084 2428 3158 28 -391 261 O ATOM 5338 N LEU B 197 -55.335 -17.790 113.853 1.00 14.02 N ANISOU 5338 N LEU B 197 1329 1617 2382 -9 -393 208 N ATOM 5339 CA LEU B 197 -55.395 -18.310 115.224 1.00 13.50 C ANISOU 5339 CA LEU B 197 1245 1537 2347 -26 -364 223 C ATOM 5340 C LEU B 197 -55.778 -17.224 116.253 1.00 16.87 C ANISOU 5340 C LEU B 197 1656 1970 2785 -28 -315 252 C ATOM 5341 O LEU B 197 -56.200 -17.554 117.366 1.00 16.61 O ANISOU 5341 O LEU B 197 1602 1925 2784 -41 -292 270 O ATOM 5342 CB LEU B 197 -54.046 -18.954 115.609 1.00 13.16 C ANISOU 5342 CB LEU B 197 1229 1497 2273 -26 -351 206 C ATOM 5343 CG LEU B 197 -53.563 -20.089 114.694 1.00 17.89 C ANISOU 5343 CG LEU B 197 1848 2089 2861 -20 -395 176 C ATOM 5344 CD1 LEU B 197 -52.079 -20.329 114.865 1.00 18.15 C ANISOU 5344 CD1 LEU B 197 1909 2133 2853 -13 -376 158 C ATOM 5345 CD2 LEU B 197 -54.342 -21.365 114.946 1.00 20.30 C ANISOU 5345 CD2 LEU B 197 2132 2365 3217 -36 -427 177 C ATOM 5346 N ILE B 198 -55.623 -15.936 115.888 1.00 13.03 N ANISOU 5346 N ILE B 198 1180 1501 2270 -15 -298 256 N ATOM 5347 CA ILE B 198 -55.875 -14.834 116.827 1.00 12.18 C ANISOU 5347 CA ILE B 198 1063 1399 2168 -14 -252 278 C ATOM 5348 C ILE B 198 -57.313 -14.323 116.761 1.00 14.80 C ANISOU 5348 C ILE B 198 1359 1722 2542 -13 -257 300 C ATOM 5349 O ILE B 198 -57.983 -14.261 117.792 1.00 14.80 O ANISOU 5349 O ILE B 198 1335 1713 2576 -20 -228 320 O ATOM 5350 CB ILE B 198 -54.836 -13.685 116.650 1.00 14.94 C ANISOU 5350 CB ILE B 198 1443 1768 2467 -2 -226 273 C ATOM 5351 CG1 ILE B 198 -53.394 -14.236 116.713 1.00 15.71 C ANISOU 5351 CG1 ILE B 198 1570 1873 2527 -3 -221 253 C ATOM 5352 CG2 ILE B 198 -55.061 -12.561 117.705 1.00 14.90 C ANISOU 5352 CG2 ILE B 198 1430 1763 2467 -1 -179 294 C ATOM 5353 CD1 ILE B 198 -52.369 -13.246 116.465 1.00 25.50 C ANISOU 5353 CD1 ILE B 198 2835 3131 3724 7 -200 249 C ATOM 5354 N TYR B 199 -57.776 -13.902 115.565 1.00 11.07 N ANISOU 5354 N TYR B 199 885 1253 2067 -2 -291 296 N ATOM 5355 CA TYR B 199 -59.095 -13.269 115.447 1.00 11.76 C ANISOU 5355 CA TYR B 199 940 1335 2195 1 -297 316 C ATOM 5356 C TYR B 199 -60.028 -13.949 114.436 1.00 17.56 C ANISOU 5356 C TYR B 199 1654 2058 2962 -1 -356 312 C ATOM 5357 O TYR B 199 -61.157 -13.490 114.246 1.00 18.35 O ANISOU 5357 O TYR B 199 1722 2152 3099 3 -368 329 O ATOM 5358 CB TYR B 199 -58.956 -11.769 115.144 1.00 12.60 C ANISOU 5358 CB TYR B 199 1059 1454 2273 18 -277 324 C ATOM 5359 CG TYR B 199 -58.320 -10.983 116.271 1.00 13.70 C ANISOU 5359 CG TYR B 199 1212 1600 2394 20 -219 332 C ATOM 5360 CD1 TYR B 199 -58.831 -11.047 117.567 1.00 15.60 C ANISOU 5360 CD1 TYR B 199 1429 1831 2666 12 -183 349 C ATOM 5361 CD2 TYR B 199 -57.294 -10.076 116.022 1.00 13.93 C ANISOU 5361 CD2 TYR B 199 1275 1643 2375 29 -202 325 C ATOM 5362 CE1 TYR B 199 -58.286 -10.286 118.599 1.00 15.10 C ANISOU 5362 CE1 TYR B 199 1382 1772 2584 15 -133 354 C ATOM 5363 CE2 TYR B 199 -56.750 -9.300 117.045 1.00 14.31 C ANISOU 5363 CE2 TYR B 199 1334 1693 2408 30 -154 331 C ATOM 5364 CZ TYR B 199 -57.256 -9.402 118.332 1.00 19.54 C ANISOU 5364 CZ TYR B 199 1979 2347 3100 24 -121 344 C ATOM 5365 OH TYR B 199 -56.741 -8.628 119.341 1.00 17.82 O ANISOU 5365 OH TYR B 199 1777 2131 2865 26 -77 348 O ATOM 5366 N LYS B 200 -59.592 -15.088 113.849 1.00 14.67 N ANISOU 5366 N LYS B 200 1302 1686 2584 -7 -395 289 N ATOM 5367 CA LYS B 200 -60.418 -15.867 112.898 1.00 14.35 C ANISOU 5367 CA LYS B 200 1246 1631 2574 -10 -457 280 C ATOM 5368 C LYS B 200 -60.999 -14.991 111.764 1.00 16.47 C ANISOU 5368 C LYS B 200 1516 1908 2835 6 -489 282 C ATOM 5369 O LYS B 200 -62.206 -15.027 111.507 1.00 15.36 O ANISOU 5369 O LYS B 200 1340 1755 2742 3 -520 295 O ATOM 5370 CB LYS B 200 -61.535 -16.646 113.641 1.00 17.45 C ANISOU 5370 CB LYS B 200 1591 2000 3039 -30 -463 298 C ATOM 5371 CG LYS B 200 -60.993 -17.711 114.589 1.00 27.46 C ANISOU 5371 CG LYS B 200 2862 3257 4315 -46 -443 295 C ATOM 5372 CD LYS B 200 -62.110 -18.468 115.290 1.00 35.13 C ANISOU 5372 CD LYS B 200 3785 4204 5358 -67 -447 318 C ATOM 5373 CE LYS B 200 -61.573 -19.506 116.250 1.00 44.34 C ANISOU 5373 CE LYS B 200 4956 5359 6531 -83 -427 318 C ATOM 5374 NZ LYS B 200 -60.797 -20.567 115.545 1.00 53.04 N ANISOU 5374 NZ LYS B 200 6090 6454 7611 -84 -471 286 N ATOM 5375 N ASN B 201 -60.121 -14.193 111.094 1.00 13.20 N ANISOU 5375 N ASN B 201 1141 1515 2360 23 -481 272 N ATOM 5376 CA ASN B 201 -60.490 -13.319 109.947 1.00 12.89 C ANISOU 5376 CA ASN B 201 1112 1485 2301 41 -510 274 C ATOM 5377 C ASN B 201 -61.277 -12.055 110.337 1.00 16.90 C ANISOU 5377 C ASN B 201 1593 1994 2835 48 -484 303 C ATOM 5378 O ASN B 201 -61.640 -11.274 109.456 1.00 18.57 O ANISOU 5378 O ASN B 201 1811 2212 3035 63 -507 309 O ATOM 5379 CB ASN B 201 -61.217 -14.109 108.840 1.00 12.00 C ANISOU 5379 CB ASN B 201 994 1361 2205 42 -583 259 C ATOM 5380 CG ASN B 201 -60.287 -14.856 107.917 1.00 25.38 C ANISOU 5380 CG ASN B 201 2734 3063 3848 49 -613 226 C ATOM 5381 OD1 ASN B 201 -59.075 -14.616 107.885 1.00 15.89 O ANISOU 5381 OD1 ASN B 201 1567 1878 2592 57 -582 216 O ATOM 5382 ND2 ASN B 201 -60.850 -15.703 107.074 1.00 18.42 N ANISOU 5382 ND2 ASN B 201 1851 2167 2980 48 -677 209 N ATOM 5383 N ASP B 202 -61.462 -11.802 111.649 1.00 12.07 N ANISOU 5383 N ASP B 202 957 1376 2253 39 -434 322 N ATOM 5384 CA ASP B 202 -62.165 -10.596 112.092 1.00 12.12 C ANISOU 5384 CA ASP B 202 940 1382 2283 48 -404 348 C ATOM 5385 C ASP B 202 -61.290 -9.353 111.875 1.00 16.40 C ANISOU 5385 C ASP B 202 1519 1941 2771 64 -375 348 C ATOM 5386 O ASP B 202 -60.332 -9.128 112.624 1.00 16.37 O ANISOU 5386 O ASP B 202 1536 1945 2740 61 -330 345 O ATOM 5387 CB ASP B 202 -62.601 -10.717 113.571 1.00 13.76 C ANISOU 5387 CB ASP B 202 1114 1580 2534 37 -356 365 C ATOM 5388 CG ASP B 202 -63.630 -9.673 114.002 1.00 22.65 C ANISOU 5388 CG ASP B 202 2207 2702 3700 47 -332 392 C ATOM 5389 OD1 ASP B 202 -63.571 -8.531 113.487 1.00 23.13 O ANISOU 5389 OD1 ASP B 202 2281 2769 3738 65 -330 397 O ATOM 5390 OD2 ASP B 202 -64.443 -9.977 114.898 1.00 26.81 O ANISOU 5390 OD2 ASP B 202 2693 3216 4277 39 -311 409 O ATOM 5391 N VAL B 203 -61.587 -8.580 110.805 1.00 12.18 N ANISOU 5391 N VAL B 203 993 1412 2222 80 -403 353 N ATOM 5392 CA VAL B 203 -60.818 -7.388 110.429 1.00 11.37 C ANISOU 5392 CA VAL B 203 926 1323 2071 94 -381 357 C ATOM 5393 C VAL B 203 -60.882 -6.299 111.519 1.00 14.99 C ANISOU 5393 C VAL B 203 1374 1778 2545 98 -325 375 C ATOM 5394 O VAL B 203 -59.855 -5.699 111.851 1.00 13.68 O ANISOU 5394 O VAL B 203 1237 1621 2341 99 -289 373 O ATOM 5395 CB VAL B 203 -61.276 -6.845 109.034 1.00 15.42 C ANISOU 5395 CB VAL B 203 1448 1840 2570 111 -428 361 C ATOM 5396 CG1 VAL B 203 -60.874 -5.384 108.844 1.00 14.84 C ANISOU 5396 CG1 VAL B 203 1398 1774 2466 126 -401 376 C ATOM 5397 CG2 VAL B 203 -60.731 -7.715 107.903 1.00 15.37 C ANISOU 5397 CG2 VAL B 203 1473 1843 2522 112 -473 337 C ATOM 5398 N SER B 204 -62.088 -6.061 112.089 1.00 11.96 N ANISOU 5398 N SER B 204 947 1381 2217 99 -319 394 N ATOM 5399 CA SER B 204 -62.284 -5.024 113.113 1.00 11.76 C ANISOU 5399 CA SER B 204 912 1350 2208 106 -267 411 C ATOM 5400 C SER B 204 -61.428 -5.286 114.360 1.00 14.58 C ANISOU 5400 C SER B 204 1283 1709 2550 94 -217 403 C ATOM 5401 O SER B 204 -60.918 -4.345 114.961 1.00 13.53 O ANISOU 5401 O SER B 204 1167 1577 2397 100 -176 406 O ATOM 5402 CB SER B 204 -63.754 -4.922 113.498 1.00 15.26 C ANISOU 5402 CB SER B 204 1302 1778 2716 111 -268 431 C ATOM 5403 OG SER B 204 -64.209 -6.122 114.101 1.00 25.94 O ANISOU 5403 OG SER B 204 2625 3124 4106 94 -270 429 O ATOM 5404 N LYS B 205 -61.268 -6.568 114.741 1.00 11.25 N ANISOU 5404 N LYS B 205 854 1286 2136 78 -223 392 N ATOM 5405 CA LYS B 205 -60.433 -6.935 115.891 1.00 10.90 C ANISOU 5405 CA LYS B 205 823 1243 2075 66 -181 385 C ATOM 5406 C LYS B 205 -58.945 -6.767 115.575 1.00 15.43 C ANISOU 5406 C LYS B 205 1443 1830 2590 65 -176 367 C ATOM 5407 O LYS B 205 -58.161 -6.437 116.466 1.00 13.79 O ANISOU 5407 O LYS B 205 1254 1625 2362 62 -136 364 O ATOM 5408 CB LYS B 205 -60.737 -8.366 116.356 1.00 11.89 C ANISOU 5408 CB LYS B 205 927 1361 2230 49 -192 381 C ATOM 5409 CG LYS B 205 -62.082 -8.500 117.058 1.00 21.28 C ANISOU 5409 CG LYS B 205 2068 2537 3481 47 -179 402 C ATOM 5410 CD LYS B 205 -62.327 -9.921 117.537 1.00 26.63 C ANISOU 5410 CD LYS B 205 2724 3205 4187 27 -188 402 C ATOM 5411 CE LYS B 205 -63.647 -10.053 118.247 1.00 25.13 C ANISOU 5411 CE LYS B 205 2484 3003 4061 25 -171 427 C ATOM 5412 NZ LYS B 205 -63.878 -11.441 118.717 1.00 32.60 N ANISOU 5412 NZ LYS B 205 3409 3939 5038 4 -179 429 N ATOM 5413 N TRP B 206 -58.563 -6.934 114.286 1.00 14.14 N ANISOU 5413 N TRP B 206 1299 1676 2398 69 -215 356 N ATOM 5414 CA TRP B 206 -57.188 -6.688 113.851 1.00 14.04 C ANISOU 5414 CA TRP B 206 1327 1677 2330 71 -209 342 C ATOM 5415 C TRP B 206 -56.868 -5.203 113.845 1.00 16.76 C ANISOU 5415 C TRP B 206 1688 2025 2655 82 -182 354 C ATOM 5416 O TRP B 206 -55.730 -4.815 114.139 1.00 16.08 O ANISOU 5416 O TRP B 206 1629 1946 2536 78 -156 348 O ATOM 5417 CB TRP B 206 -56.925 -7.306 112.470 1.00 13.28 C ANISOU 5417 CB TRP B 206 1247 1590 2207 74 -255 328 C ATOM 5418 CG TRP B 206 -56.526 -8.747 112.534 1.00 14.63 C ANISOU 5418 CG TRP B 206 1420 1761 2376 63 -273 308 C ATOM 5419 CD1 TRP B 206 -57.281 -9.821 112.169 1.00 17.77 C ANISOU 5419 CD1 TRP B 206 1799 2150 2803 58 -313 301 C ATOM 5420 CD2 TRP B 206 -55.342 -9.278 113.151 1.00 14.35 C ANISOU 5420 CD2 TRP B 206 1403 1731 2317 54 -248 294 C ATOM 5421 NE1 TRP B 206 -56.605 -10.989 112.444 1.00 17.21 N ANISOU 5421 NE1 TRP B 206 1737 2078 2724 47 -317 282 N ATOM 5422 CE2 TRP B 206 -55.421 -10.684 113.069 1.00 18.34 C ANISOU 5422 CE2 TRP B 206 1902 2230 2835 45 -277 278 C ATOM 5423 CE3 TRP B 206 -54.216 -8.698 113.766 1.00 15.60 C ANISOU 5423 CE3 TRP B 206 1583 1898 2447 52 -208 293 C ATOM 5424 CZ2 TRP B 206 -54.421 -11.521 113.575 1.00 17.58 C ANISOU 5424 CZ2 TRP B 206 1819 2136 2723 37 -265 263 C ATOM 5425 CZ3 TRP B 206 -53.219 -9.528 114.251 1.00 17.08 C ANISOU 5425 CZ3 TRP B 206 1782 2089 2619 43 -198 278 C ATOM 5426 CH2 TRP B 206 -53.323 -10.920 114.149 1.00 17.78 C ANISOU 5426 CH2 TRP B 206 1865 2172 2720 36 -226 263 C ATOM 5427 N LYS B 207 -57.880 -4.353 113.550 1.00 12.07 N ANISOU 5427 N LYS B 207 1077 1423 2086 94 -189 372 N ATOM 5428 CA LYS B 207 -57.715 -2.900 113.606 1.00 10.89 C ANISOU 5428 CA LYS B 207 941 1270 1925 105 -165 385 C ATOM 5429 C LYS B 207 -57.539 -2.437 115.050 1.00 13.54 C ANISOU 5429 C LYS B 207 1274 1597 2272 102 -115 388 C ATOM 5430 O LYS B 207 -56.696 -1.585 115.320 1.00 12.97 O ANISOU 5430 O LYS B 207 1227 1525 2174 102 -89 387 O ATOM 5431 CB LYS B 207 -58.912 -2.187 112.958 1.00 13.48 C ANISOU 5431 CB LYS B 207 1249 1590 2281 121 -187 403 C ATOM 5432 CG LYS B 207 -58.947 -2.300 111.441 1.00 16.63 C ANISOU 5432 CG LYS B 207 1661 1999 2658 129 -235 402 C ATOM 5433 CD LYS B 207 -60.137 -1.556 110.864 1.00 25.09 C ANISOU 5433 CD LYS B 207 2712 3061 3759 146 -259 422 C ATOM 5434 CE LYS B 207 -60.172 -1.623 109.365 1.00 35.47 C ANISOU 5434 CE LYS B 207 4046 4386 5047 155 -309 422 C ATOM 5435 NZ LYS B 207 -61.365 -0.936 108.817 1.00 48.52 N ANISOU 5435 NZ LYS B 207 5676 6028 6730 171 -337 442 N ATOM 5436 N ARG B 208 -58.319 -3.031 115.993 1.00 9.89 N ANISOU 5436 N ARG B 208 784 1127 1849 97 -102 390 N ATOM 5437 CA ARG B 208 -58.201 -2.723 117.427 1.00 9.41 C ANISOU 5437 CA ARG B 208 723 1059 1796 95 -55 392 C ATOM 5438 C ARG B 208 -56.817 -3.106 117.957 1.00 12.38 C ANISOU 5438 C ARG B 208 1129 1442 2133 81 -38 375 C ATOM 5439 O ARG B 208 -56.200 -2.324 118.675 1.00 11.77 O ANISOU 5439 O ARG B 208 1072 1361 2039 82 -7 374 O ATOM 5440 CB ARG B 208 -59.303 -3.446 118.235 1.00 9.85 C ANISOU 5440 CB ARG B 208 740 1106 1897 92 -45 400 C ATOM 5441 CG ARG B 208 -60.714 -2.937 117.944 1.00 14.02 C ANISOU 5441 CG ARG B 208 1233 1625 2470 107 -54 419 C ATOM 5442 CD ARG B 208 -61.752 -3.663 118.782 1.00 22.14 C ANISOU 5442 CD ARG B 208 2221 2646 3547 103 -40 429 C ATOM 5443 NE ARG B 208 -63.114 -3.193 118.502 1.00 23.01 N ANISOU 5443 NE ARG B 208 2290 2746 3705 117 -48 448 N ATOM 5444 CZ ARG B 208 -63.691 -2.175 119.134 1.00 33.29 C ANISOU 5444 CZ ARG B 208 3581 4039 5026 135 -12 461 C ATOM 5445 NH1 ARG B 208 -63.032 -1.510 120.075 1.00 25.26 N ANISOU 5445 NH1 ARG B 208 2594 3021 3982 139 33 455 N ATOM 5446 NH2 ARG B 208 -64.930 -1.811 118.825 1.00 12.30 N ANISOU 5446 NH2 ARG B 208 884 1374 2417 149 -22 478 N ATOM 5447 N PHE B 209 -56.313 -4.309 117.571 1.00 9.64 N ANISOU 5447 N PHE B 209 785 1104 1773 69 -62 363 N ATOM 5448 CA PHE B 209 -54.986 -4.780 117.979 1.00 9.76 C ANISOU 5448 CA PHE B 209 826 1127 1754 57 -51 347 C ATOM 5449 C PHE B 209 -53.879 -3.871 117.421 1.00 14.72 C ANISOU 5449 C PHE B 209 1486 1764 2345 60 -47 343 C ATOM 5450 O PHE B 209 -52.971 -3.485 118.161 1.00 13.79 O ANISOU 5450 O PHE B 209 1386 1645 2207 55 -21 338 O ATOM 5451 CB PHE B 209 -54.765 -6.245 117.534 1.00 11.62 C ANISOU 5451 CB PHE B 209 1058 1369 1988 47 -81 334 C ATOM 5452 CG PHE B 209 -53.361 -6.758 117.762 1.00 13.19 C ANISOU 5452 CG PHE B 209 1281 1577 2153 38 -75 318 C ATOM 5453 CD1 PHE B 209 -52.949 -7.170 119.026 1.00 16.01 C ANISOU 5453 CD1 PHE B 209 1642 1930 2511 28 -49 314 C ATOM 5454 CD2 PHE B 209 -52.461 -6.863 116.708 1.00 15.67 C ANISOU 5454 CD2 PHE B 209 1616 1905 2435 40 -94 306 C ATOM 5455 CE1 PHE B 209 -51.651 -7.648 119.235 1.00 16.82 C ANISOU 5455 CE1 PHE B 209 1765 2040 2586 20 -47 300 C ATOM 5456 CE2 PHE B 209 -51.161 -7.332 116.922 1.00 18.54 C ANISOU 5456 CE2 PHE B 209 1998 2276 2770 32 -87 292 C ATOM 5457 CZ PHE B 209 -50.766 -7.724 118.182 1.00 16.31 C ANISOU 5457 CZ PHE B 209 1717 1988 2493 22 -65 289 C ATOM 5458 N ALA B 210 -53.954 -3.532 116.106 1.00 12.27 N ANISOU 5458 N ALA B 210 1180 1460 2022 69 -74 347 N ATOM 5459 CA ALA B 210 -52.968 -2.648 115.469 1.00 12.59 C ANISOU 5459 CA ALA B 210 1248 1508 2028 71 -69 348 C ATOM 5460 C ALA B 210 -53.008 -1.247 116.094 1.00 17.13 C ANISOU 5460 C ALA B 210 1829 2070 2608 77 -39 360 C ATOM 5461 O ALA B 210 -51.965 -0.608 116.248 1.00 16.54 O ANISOU 5461 O ALA B 210 1777 1997 2511 72 -22 358 O ATOM 5462 CB ALA B 210 -53.231 -2.561 113.973 1.00 13.29 C ANISOU 5462 CB ALA B 210 1341 1606 2104 82 -103 353 C ATOM 5463 N ASN B 211 -54.205 -0.797 116.502 1.00 13.97 N ANISOU 5463 N ASN B 211 1409 1656 2242 86 -33 371 N ATOM 5464 CA ASN B 211 -54.373 0.496 117.139 1.00 14.01 C ANISOU 5464 CA ASN B 211 1420 1646 2256 94 -5 380 C ATOM 5465 C ASN B 211 -53.860 0.457 118.577 1.00 16.77 C ANISOU 5465 C ASN B 211 1780 1990 2604 86 28 370 C ATOM 5466 O ASN B 211 -53.334 1.455 119.069 1.00 16.57 O ANISOU 5466 O ASN B 211 1774 1954 2569 87 50 370 O ATOM 5467 CB ASN B 211 -55.835 0.913 117.108 1.00 17.18 C ANISOU 5467 CB ASN B 211 1796 2036 2697 110 -9 395 C ATOM 5468 CG ASN B 211 -56.040 2.393 117.187 1.00 36.23 C ANISOU 5468 CG ASN B 211 4217 4432 5115 124 8 407 C ATOM 5469 OD1 ASN B 211 -55.301 3.179 116.585 1.00 26.68 O ANISOU 5469 OD1 ASN B 211 3032 3223 3882 124 5 411 O ATOM 5470 ND2 ASN B 211 -57.134 2.801 117.805 1.00 30.78 N ANISOU 5470 ND2 ASN B 211 3506 3729 4460 137 23 416 N ATOM 5471 N SER B 212 -54.023 -0.699 119.261 1.00 12.64 N ANISOU 5471 N SER B 212 1243 1470 2089 77 31 362 N ATOM 5472 CA SER B 212 -53.533 -0.877 120.633 1.00 11.70 C ANISOU 5472 CA SER B 212 1134 1346 1963 70 60 353 C ATOM 5473 C SER B 212 -52.023 -0.976 120.644 1.00 15.43 C ANISOU 5473 C SER B 212 1634 1827 2402 56 59 340 C ATOM 5474 O SER B 212 -51.384 -0.529 121.595 1.00 15.48 O ANISOU 5474 O SER B 212 1659 1826 2396 52 81 334 O ATOM 5475 CB SER B 212 -54.143 -2.124 121.262 1.00 13.38 C ANISOU 5475 CB SER B 212 1327 1562 2197 64 62 352 C ATOM 5476 OG SER B 212 -55.556 -2.046 121.286 1.00 17.96 O ANISOU 5476 OG SER B 212 1877 2134 2814 75 64 366 O ATOM 5477 N LEU B 213 -51.438 -1.555 119.577 1.00 11.99 N ANISOU 5477 N LEU B 213 1201 1406 1950 51 34 336 N ATOM 5478 CA LEU B 213 -49.990 -1.621 119.430 1.00 11.70 C ANISOU 5478 CA LEU B 213 1185 1378 1882 40 33 326 C ATOM 5479 C LEU B 213 -49.431 -0.213 119.213 1.00 13.91 C ANISOU 5479 C LEU B 213 1482 1651 2150 42 44 332 C ATOM 5480 O LEU B 213 -48.405 0.138 119.793 1.00 12.73 O ANISOU 5480 O LEU B 213 1350 1499 1987 33 57 326 O ATOM 5481 CB LEU B 213 -49.612 -2.532 118.252 1.00 11.96 C ANISOU 5481 CB LEU B 213 1215 1428 1901 38 5 320 C ATOM 5482 CG LEU B 213 -48.188 -3.108 118.289 1.00 17.09 C ANISOU 5482 CG LEU B 213 1878 2089 2525 27 5 306 C ATOM 5483 CD1 LEU B 213 -48.025 -4.110 119.456 1.00 17.25 C ANISOU 5483 CD1 LEU B 213 1895 2107 2553 18 12 295 C ATOM 5484 CD2 LEU B 213 -47.842 -3.784 116.971 1.00 18.74 C ANISOU 5484 CD2 LEU B 213 2089 2316 2717 30 -19 301 C ATOM 5485 N ARG B 214 -50.170 0.628 118.448 1.00 9.75 N ANISOU 5485 N ARG B 214 952 1119 1633 54 38 347 N ATOM 5486 CA ARG B 214 -49.800 2.027 118.226 1.00 9.13 C ANISOU 5486 CA ARG B 214 890 1030 1549 57 48 357 C ATOM 5487 C ARG B 214 -49.738 2.769 119.561 1.00 12.41 C ANISOU 5487 C ARG B 214 1315 1425 1973 56 74 352 C ATOM 5488 O ARG B 214 -48.795 3.517 119.804 1.00 11.25 O ANISOU 5488 O ARG B 214 1188 1271 1815 48 84 350 O ATOM 5489 CB ARG B 214 -50.809 2.703 117.285 1.00 8.35 C ANISOU 5489 CB ARG B 214 783 926 1464 73 35 374 C ATOM 5490 CG ARG B 214 -50.431 4.126 116.899 1.00 22.94 C ANISOU 5490 CG ARG B 214 2649 2762 3307 76 42 388 C ATOM 5491 CD ARG B 214 -51.592 4.858 116.240 1.00 33.19 C ANISOU 5491 CD ARG B 214 3938 4050 4624 94 31 406 C ATOM 5492 NE ARG B 214 -52.023 4.207 115.000 1.00 40.24 N ANISOU 5492 NE ARG B 214 4821 4960 5509 100 2 412 N ATOM 5493 CZ ARG B 214 -53.034 4.640 114.253 1.00 57.28 C ANISOU 5493 CZ ARG B 214 6969 7113 7682 116 -16 428 C ATOM 5494 NH1 ARG B 214 -53.717 5.721 114.611 1.00 49.67 N ANISOU 5494 NH1 ARG B 214 6001 6127 6742 129 -5 440 N ATOM 5495 NH2 ARG B 214 -53.359 4.007 113.136 1.00 42.58 N ANISOU 5495 NH2 ARG B 214 5102 5267 5810 121 -47 431 N ATOM 5496 N LEU B 215 -50.718 2.510 120.455 1.00 9.36 N ANISOU 5496 N LEU B 215 917 1031 1608 64 86 350 N ATOM 5497 CA LEU B 215 -50.735 3.107 121.791 1.00 8.91 C ANISOU 5497 CA LEU B 215 873 957 1555 66 113 343 C ATOM 5498 C LEU B 215 -49.576 2.569 122.652 1.00 12.56 C ANISOU 5498 C LEU B 215 1352 1423 1996 50 119 327 C ATOM 5499 O LEU B 215 -48.948 3.335 123.386 1.00 11.93 O ANISOU 5499 O LEU B 215 1294 1330 1908 46 131 320 O ATOM 5500 CB LEU B 215 -52.091 2.839 122.484 1.00 8.89 C ANISOU 5500 CB LEU B 215 851 948 1578 80 127 346 C ATOM 5501 CG LEU B 215 -52.278 3.494 123.863 1.00 13.86 C ANISOU 5501 CG LEU B 215 1496 1560 2211 88 158 339 C ATOM 5502 CD1 LEU B 215 -52.176 5.018 123.769 1.00 13.92 C ANISOU 5502 CD1 LEU B 215 1522 1547 2220 97 165 342 C ATOM 5503 CD2 LEU B 215 -53.607 3.091 124.482 1.00 17.42 C ANISOU 5503 CD2 LEU B 215 1923 2008 2686 102 176 345 C ATOM 5504 N ARG B 216 -49.275 1.256 122.534 1.00 9.44 N ANISOU 5504 N ARG B 216 947 1046 1594 40 106 321 N ATOM 5505 CA ARG B 216 -48.174 0.625 123.279 1.00 9.09 C ANISOU 5505 CA ARG B 216 916 1007 1532 26 108 307 C ATOM 5506 C ARG B 216 -46.815 1.224 122.869 1.00 12.53 C ANISOU 5506 C ARG B 216 1368 1444 1949 14 102 304 C ATOM 5507 O ARG B 216 -46.020 1.602 123.734 1.00 11.95 O ANISOU 5507 O ARG B 216 1312 1361 1866 6 109 294 O ATOM 5508 CB ARG B 216 -48.184 -0.911 123.062 1.00 9.17 C ANISOU 5508 CB ARG B 216 910 1033 1540 20 93 303 C ATOM 5509 CG ARG B 216 -46.973 -1.633 123.653 1.00 13.21 C ANISOU 5509 CG ARG B 216 1433 1551 2033 6 90 290 C ATOM 5510 CD ARG B 216 -46.915 -3.087 123.208 1.00 13.78 C ANISOU 5510 CD ARG B 216 1490 1638 2106 2 72 286 C ATOM 5511 NE ARG B 216 -47.797 -3.943 124.005 1.00 9.78 N ANISOU 5511 NE ARG B 216 974 1128 1614 3 78 287 N ATOM 5512 CZ ARG B 216 -48.008 -5.231 123.749 1.00 25.36 C ANISOU 5512 CZ ARG B 216 2932 3109 3595 0 63 286 C ATOM 5513 NH1 ARG B 216 -47.455 -5.803 122.683 1.00 13.35 N ANISOU 5513 NH1 ARG B 216 1407 1599 2066 -2 40 279 N ATOM 5514 NH2 ARG B 216 -48.807 -5.947 124.529 1.00 14.69 N ANISOU 5514 NH2 ARG B 216 1570 1752 2259 0 71 291 N ATOM 5515 N LEU B 217 -46.563 1.330 121.549 1.00 8.71 N ANISOU 5515 N LEU B 217 877 970 1460 14 87 312 N ATOM 5516 CA LEU B 217 -45.287 1.842 121.031 1.00 8.16 C ANISOU 5516 CA LEU B 217 820 905 1377 3 84 313 C ATOM 5517 C LEU B 217 -45.168 3.365 121.202 1.00 13.58 C ANISOU 5517 C LEU B 217 1521 1570 2069 3 94 321 C ATOM 5518 O LEU B 217 -44.055 3.899 121.197 1.00 13.38 O ANISOU 5518 O LEU B 217 1507 1541 2037 -9 95 320 O ATOM 5519 CB LEU B 217 -45.107 1.449 119.556 1.00 7.57 C ANISOU 5519 CB LEU B 217 735 849 1291 5 68 321 C ATOM 5520 CG LEU B 217 -45.151 -0.063 119.263 1.00 11.18 C ANISOU 5520 CG LEU B 217 1179 1325 1743 6 54 311 C ATOM 5521 CD1 LEU B 217 -45.262 -0.322 117.794 1.00 10.42 C ANISOU 5521 CD1 LEU B 217 1078 1245 1636 13 39 319 C ATOM 5522 CD2 LEU B 217 -43.932 -0.780 119.851 1.00 13.73 C ANISOU 5522 CD2 LEU B 217 1507 1656 2055 -7 55 298 C ATOM 5523 N ALA B 218 -46.318 4.066 121.370 1.00 10.04 N ANISOU 5523 N ALA B 218 1073 1106 1637 18 102 328 N ATOM 5524 CA ALA B 218 -46.320 5.507 121.611 1.00 9.55 C ANISOU 5524 CA ALA B 218 1026 1019 1583 21 112 333 C ATOM 5525 C ALA B 218 -45.874 5.810 123.039 1.00 13.05 C ANISOU 5525 C ALA B 218 1488 1445 2024 15 124 317 C ATOM 5526 O ALA B 218 -45.021 6.672 123.246 1.00 12.51 O ANISOU 5526 O ALA B 218 1437 1363 1955 4 124 315 O ATOM 5527 CB ALA B 218 -47.706 6.079 121.364 1.00 10.39 C ANISOU 5527 CB ALA B 218 1125 1115 1709 41 116 345 C ATOM 5528 N VAL B 219 -46.419 5.056 124.034 1.00 8.96 N ANISOU 5528 N VAL B 219 968 930 1506 20 133 305 N ATOM 5529 CA VAL B 219 -46.054 5.235 125.449 1.00 7.88 C ANISOU 5529 CA VAL B 219 853 779 1361 17 143 288 C ATOM 5530 C VAL B 219 -44.578 4.846 125.691 1.00 12.33 C ANISOU 5530 C VAL B 219 1426 1350 1909 -4 130 278 C ATOM 5531 O VAL B 219 -43.946 5.369 126.607 1.00 12.04 O ANISOU 5531 O VAL B 219 1411 1297 1866 -11 131 266 O ATOM 5532 CB VAL B 219 -47.030 4.468 126.398 1.00 10.38 C ANISOU 5532 CB VAL B 219 1166 1099 1680 29 158 283 C ATOM 5533 CG1 VAL B 219 -46.599 4.598 127.859 1.00 9.88 C ANISOU 5533 CG1 VAL B 219 1130 1024 1602 27 169 265 C ATOM 5534 CG2 VAL B 219 -48.460 4.960 126.214 1.00 9.58 C ANISOU 5534 CG2 VAL B 219 1053 990 1599 50 173 293 C ATOM 5535 N ARG B 220 -44.006 4.019 124.788 1.00 8.62 N ANISOU 5535 N ARG B 220 939 902 1434 -14 117 283 N ATOM 5536 CA ARG B 220 -42.590 3.648 124.839 1.00 8.12 C ANISOU 5536 CA ARG B 220 878 848 1361 -32 105 276 C ATOM 5537 C ARG B 220 -41.684 4.904 124.689 1.00 11.68 C ANISOU 5537 C ARG B 220 1341 1282 1816 -44 102 280 C ATOM 5538 O ARG B 220 -40.536 4.897 125.143 1.00 10.95 O ANISOU 5538 O ARG B 220 1256 1187 1720 -60 94 271 O ATOM 5539 CB ARG B 220 -42.269 2.626 123.725 1.00 8.01 C ANISOU 5539 CB ARG B 220 842 860 1341 -35 94 282 C ATOM 5540 CG ARG B 220 -40.864 2.021 123.821 1.00 7.66 C ANISOU 5540 CG ARG B 220 796 827 1287 -51 84 274 C ATOM 5541 CD ARG B 220 -40.847 0.737 124.626 1.00 6.09 C ANISOU 5541 CD ARG B 220 594 637 1082 -51 79 262 C ATOM 5542 NE ARG B 220 -41.437 -0.381 123.882 1.00 13.03 N ANISOU 5542 NE ARG B 220 1456 1535 1960 -43 74 265 N ATOM 5543 CZ ARG B 220 -42.636 -0.895 124.143 1.00 26.43 C ANISOU 5543 CZ ARG B 220 3149 3231 3664 -32 79 266 C ATOM 5544 NH1 ARG B 220 -43.357 -0.434 125.157 1.00 21.91 N ANISOU 5544 NH1 ARG B 220 2588 2643 3096 -26 92 264 N ATOM 5545 NH2 ARG B 220 -43.100 -1.907 123.423 1.00 7.96 N ANISOU 5545 NH2 ARG B 220 793 906 1326 -26 69 267 N ATOM 5546 N LEU B 221 -42.217 5.977 124.061 1.00 8.54 N ANISOU 5546 N LEU B 221 946 870 1429 -37 108 293 N ATOM 5547 CA LEU B 221 -41.431 7.171 123.738 1.00 8.42 C ANISOU 5547 CA LEU B 221 940 837 1421 -49 105 301 C ATOM 5548 C LEU B 221 -41.681 8.347 124.724 1.00 12.23 C ANISOU 5548 C LEU B 221 1448 1285 1914 -45 110 292 C ATOM 5549 O LEU B 221 -41.339 9.491 124.406 1.00 10.82 O ANISOU 5549 O LEU B 221 1278 1086 1748 -52 108 301 O ATOM 5550 CB LEU B 221 -41.722 7.628 122.280 1.00 8.35 C ANISOU 5550 CB LEU B 221 920 835 1418 -44 106 325 C ATOM 5551 CG LEU B 221 -41.660 6.530 121.197 1.00 12.22 C ANISOU 5551 CG LEU B 221 1389 1358 1896 -42 101 333 C ATOM 5552 CD1 LEU B 221 -42.002 7.097 119.828 1.00 12.50 C ANISOU 5552 CD1 LEU B 221 1420 1397 1932 -34 100 356 C ATOM 5553 CD2 LEU B 221 -40.303 5.864 121.169 1.00 12.84 C ANISOU 5553 CD2 LEU B 221 1460 1452 1965 -59 95 327 C ATOM 5554 N THR B 222 -42.233 8.059 125.936 1.00 8.37 N ANISOU 5554 N THR B 222 973 789 1418 -35 117 274 N ATOM 5555 CA THR B 222 -42.514 9.129 126.929 1.00 8.25 C ANISOU 5555 CA THR B 222 986 742 1408 -28 123 261 C ATOM 5556 C THR B 222 -41.243 9.904 127.342 1.00 11.25 C ANISOU 5556 C THR B 222 1383 1100 1791 -49 107 253 C ATOM 5557 O THR B 222 -41.335 11.070 127.717 1.00 11.89 O ANISOU 5557 O THR B 222 1487 1150 1882 -47 108 248 O ATOM 5558 CB THR B 222 -43.230 8.559 128.162 1.00 14.22 C ANISOU 5558 CB THR B 222 1754 1498 2151 -14 135 244 C ATOM 5559 OG1 THR B 222 -42.432 7.520 128.728 1.00 15.46 O ANISOU 5559 OG1 THR B 222 1911 1672 2291 -27 125 233 O ATOM 5560 CG2 THR B 222 -44.617 8.047 127.845 1.00 10.82 C ANISOU 5560 CG2 THR B 222 1306 1081 1726 8 152 254 C ATOM 5561 N GLU B 223 -40.072 9.239 127.318 1.00 6.84 N ANISOU 5561 N GLU B 223 816 557 1227 -70 93 250 N ATOM 5562 CA GLU B 223 -38.823 9.841 127.795 1.00 6.32 C ANISOU 5562 CA GLU B 223 754 490 1159 -83 72 232 C ATOM 5563 C GLU B 223 -37.983 10.433 126.653 1.00 10.02 C ANISOU 5563 C GLU B 223 1214 940 1654 -110 69 263 C ATOM 5564 O GLU B 223 -37.372 11.490 126.827 1.00 9.65 O ANISOU 5564 O GLU B 223 1179 864 1623 -124 59 263 O ATOM 5565 CB GLU B 223 -37.990 8.810 128.598 1.00 7.28 C ANISOU 5565 CB GLU B 223 884 609 1274 -103 61 225 C ATOM 5566 CG GLU B 223 -38.795 8.055 129.655 1.00 12.17 C ANISOU 5566 CG GLU B 223 1518 1234 1871 -85 70 209 C ATOM 5567 CD GLU B 223 -39.545 8.942 130.631 1.00 15.66 C ANISOU 5567 CD GLU B 223 1994 1647 2308 -70 79 194 C ATOM 5568 OE1 GLU B 223 -38.882 9.659 131.412 1.00 7.83 O ANISOU 5568 OE1 GLU B 223 1028 630 1316 -79 64 178 O ATOM 5569 OE2 GLU B 223 -40.796 8.937 130.598 1.00 3.60 O ANISOU 5569 OE2 GLU B 223 393 396 579 12 45 50 O ATOM 5570 N VAL B 224 -37.916 9.735 125.501 1.00 6.92 N ANISOU 5570 N VAL B 224 793 576 1258 -110 74 281 N ATOM 5571 CA VAL B 224 -37.064 10.167 124.381 1.00 7.10 C ANISOU 5571 CA VAL B 224 799 603 1294 -126 73 304 C ATOM 5572 C VAL B 224 -37.742 11.247 123.495 1.00 11.67 C ANISOU 5572 C VAL B 224 1381 1167 1886 -118 82 326 C ATOM 5573 O VAL B 224 -37.053 12.116 122.954 1.00 11.30 O ANISOU 5573 O VAL B 224 1332 1106 1855 -134 80 343 O ATOM 5574 CB VAL B 224 -36.547 8.957 123.540 1.00 10.67 C ANISOU 5574 CB VAL B 224 1224 1096 1736 -129 75 313 C ATOM 5575 CG1 VAL B 224 -37.687 8.295 122.758 1.00 10.44 C ANISOU 5575 CG1 VAL B 224 1185 1088 1693 -107 86 321 C ATOM 5576 CG2 VAL B 224 -35.420 9.381 122.607 1.00 10.53 C ANISOU 5576 CG2 VAL B 224 1189 1082 1731 -148 75 334 C ATOM 5577 N ASP B 225 -39.083 11.183 123.344 1.00 8.68 N ANISOU 5577 N ASP B 225 1007 791 1501 -94 93 327 N ATOM 5578 CA ASP B 225 -39.803 12.134 122.487 1.00 8.41 C ANISOU 5578 CA ASP B 225 975 742 1478 -83 99 349 C ATOM 5579 C ASP B 225 -41.268 12.261 122.911 1.00 12.00 C ANISOU 5579 C ASP B 225 1440 1186 1932 -56 108 341 C ATOM 5580 O ASP B 225 -42.120 11.516 122.418 1.00 10.91 O ANISOU 5580 O ASP B 225 1288 1072 1786 -40 113 346 O ATOM 5581 CB ASP B 225 -39.699 11.705 120.999 1.00 9.95 C ANISOU 5581 CB ASP B 225 1149 967 1665 -83 103 375 C ATOM 5582 CG ASP B 225 -40.121 12.779 120.009 1.00 15.84 C ANISOU 5582 CG ASP B 225 1899 1698 2422 -77 107 402 C ATOM 5583 OD1 ASP B 225 -40.818 13.726 120.422 1.00 16.41 O ANISOU 5583 OD1 ASP B 225 1988 1739 2509 -67 108 401 O ATOM 5584 OD2 ASP B 225 -39.779 12.650 118.817 1.00 19.20 O ANISOU 5584 OD2 ASP B 225 2312 2143 2840 -80 110 425 O ATOM 5585 N GLN B 226 -41.572 13.240 123.802 1.00 9.17 N ANISOU 5585 N GLN B 226 1106 792 1586 -51 109 328 N ATOM 5586 CA GLN B 226 -42.947 13.461 124.288 1.00 8.81 C ANISOU 5586 CA GLN B 226 1070 735 1543 -23 121 320 C ATOM 5587 C GLN B 226 -43.863 13.887 123.164 1.00 12.29 C ANISOU 5587 C GLN B 226 1499 1176 1995 -7 125 345 C ATOM 5588 O GLN B 226 -45.014 13.461 123.123 1.00 10.87 O ANISOU 5588 O GLN B 226 1309 1006 1814 15 134 345 O ATOM 5589 CB GLN B 226 -42.979 14.510 125.425 1.00 10.43 C ANISOU 5589 CB GLN B 226 1307 899 1758 -19 121 301 C ATOM 5590 CG GLN B 226 -42.299 14.048 126.728 1.00 21.08 C ANISOU 5590 CG GLN B 226 2672 2247 3091 -30 115 272 C ATOM 5591 CD GLN B 226 -40.793 14.240 126.699 1.00 35.05 C ANISOU 5591 CD GLN B 226 4443 4010 4865 -61 96 272 C ATOM 5592 OE1 GLN B 226 -40.258 15.060 125.945 1.00 27.33 O ANISOU 5592 OE1 GLN B 226 3462 3017 3906 -75 88 290 O ATOM 5593 NE2 GLN B 226 -40.092 13.551 127.585 1.00 30.32 N ANISOU 5593 NE2 GLN B 226 3850 3420 4252 -72 86 251 N ATOM 5594 N GLU B 227 -43.352 14.747 122.227 1.00 9.85 N ANISOU 5594 N GLU B 227 1190 855 1698 -18 119 369 N ATOM 5595 CA GLU B 227 -44.162 15.252 121.109 1.00 9.85 C ANISOU 5595 CA GLU B 227 1183 853 1707 -2 120 395 C ATOM 5596 C GLU B 227 -44.693 14.111 120.244 1.00 14.81 C ANISOU 5596 C GLU B 227 1787 1521 2319 7 119 405 C ATOM 5597 O GLU B 227 -45.884 14.081 119.931 1.00 14.36 O ANISOU 5597 O GLU B 227 1722 1467 2268 30 121 412 O ATOM 5598 CB GLU B 227 -43.366 16.254 120.256 1.00 11.19 C ANISOU 5598 CB GLU B 227 1358 1006 1888 -19 114 421 C ATOM 5599 CG GLU B 227 -44.208 16.926 119.177 1.00 17.58 C ANISOU 5599 CG GLU B 227 2165 1808 2706 -2 114 450 C ATOM 5600 CD GLU B 227 -43.493 17.989 118.361 1.00 28.98 C ANISOU 5600 CD GLU B 227 3617 3232 4163 -17 110 480 C ATOM 5601 OE1 GLU B 227 -42.314 18.283 118.662 1.00 15.79 O ANISOU 5601 OE1 GLU B 227 1951 1550 2498 -44 108 478 O ATOM 5602 OE2 GLU B 227 -44.116 18.532 117.423 1.00 24.66 O ANISOU 5602 OE2 GLU B 227 3070 2679 3621 -4 108 506 O ATOM 5603 N LYS B 228 -43.818 13.152 119.883 1.00 12.47 N ANISOU 5603 N LYS B 228 1477 1255 2004 -10 115 405 N ATOM 5604 CA LYS B 228 -44.225 11.996 119.078 1.00 11.93 C ANISOU 5604 CA LYS B 228 1389 1223 1919 -1 112 411 C ATOM 5605 C LYS B 228 -45.076 11.018 119.910 1.00 15.28 C ANISOU 5605 C LYS B 228 1805 1658 2341 12 115 389 C ATOM 5606 O LYS B 228 -46.080 10.512 119.419 1.00 15.75 O ANISOU 5606 O LYS B 228 1852 1733 2402 28 112 395 O ATOM 5607 CB LYS B 228 -42.994 11.288 118.480 1.00 14.22 C ANISOU 5607 CB LYS B 228 1670 1540 2191 -21 109 415 C ATOM 5608 CG LYS B 228 -43.343 10.247 117.411 1.00 29.49 C ANISOU 5608 CG LYS B 228 3588 3510 4107 -12 103 423 C ATOM 5609 CD LYS B 228 -42.142 9.929 116.506 1.00 43.96 C ANISOU 5609 CD LYS B 228 5415 5365 5922 -26 103 436 C ATOM 5610 CE LYS B 228 -41.788 11.091 115.594 1.00 61.01 C ANISOU 5610 CE LYS B 228 7583 7513 8085 -30 107 466 C ATOM 5611 NZ LYS B 228 -40.631 10.773 114.713 1.00 71.75 N ANISOU 5611 NZ LYS B 228 8936 8897 9428 -44 113 480 N ATOM 5612 N CYS B 229 -44.701 10.800 121.186 1.00 10.49 N ANISOU 5612 N CYS B 229 1208 1044 1733 5 121 366 N ATOM 5613 CA CYS B 229 -45.490 9.953 122.087 1.00 10.03 C ANISOU 5613 CA CYS B 229 1145 993 1672 17 127 348 C ATOM 5614 C CYS B 229 -46.940 10.418 122.128 1.00 13.49 C ANISOU 5614 C CYS B 229 1580 1419 2128 42 136 353 C ATOM 5615 O CYS B 229 -47.849 9.642 121.832 1.00 12.94 O ANISOU 5615 O CYS B 229 1491 1366 2060 55 135 357 O ATOM 5616 CB CYS B 229 -44.874 9.928 123.485 1.00 10.04 C ANISOU 5616 CB CYS B 229 1164 982 1668 7 132 324 C ATOM 5617 SG CYS B 229 -46.041 9.483 124.802 1.00 13.59 S ANISOU 5617 SG CYS B 229 1619 1427 2118 28 149 306 S ATOM 5618 N ILE B 230 -47.155 11.688 122.503 1.00 10.44 N ANISOU 5618 N ILE B 230 1212 1000 1756 50 142 354 N ATOM 5619 CA ILE B 230 -48.490 12.259 122.655 1.00 10.04 C ANISOU 5619 CA ILE B 230 1158 932 1725 77 153 357 C ATOM 5620 C ILE B 230 -49.255 12.302 121.319 1.00 14.33 C ANISOU 5620 C ILE B 230 1682 1486 2278 89 142 383 C ATOM 5621 O ILE B 230 -50.432 11.956 121.281 1.00 14.34 O ANISOU 5621 O ILE B 230 1665 1493 2292 108 146 386 O ATOM 5622 CB ILE B 230 -48.411 13.652 123.345 1.00 12.87 C ANISOU 5622 CB ILE B 230 1544 1250 2096 83 160 350 C ATOM 5623 CG1 ILE B 230 -47.817 13.517 124.778 1.00 12.75 C ANISOU 5623 CG1 ILE B 230 1551 1225 2067 75 169 321 C ATOM 5624 CG2 ILE B 230 -49.787 14.337 123.374 1.00 14.34 C ANISOU 5624 CG2 ILE B 230 1726 1416 2305 113 171 356 C ATOM 5625 CD1 ILE B 230 -47.364 14.843 125.416 1.00 14.07 C ANISOU 5625 CD1 ILE B 230 1752 1352 2244 73 169 310 C ATOM 5626 N ALA B 231 -48.567 12.667 120.218 1.00 11.19 N ANISOU 5626 N ALA B 231 1286 1090 1874 77 129 402 N ATOM 5627 CA ALA B 231 -49.198 12.730 118.889 1.00 11.04 C ANISOU 5627 CA ALA B 231 1253 1082 1859 88 115 427 C ATOM 5628 C ALA B 231 -49.662 11.337 118.419 1.00 13.60 C ANISOU 5628 C ALA B 231 1554 1442 2173 91 106 426 C ATOM 5629 O ALA B 231 -50.771 11.201 117.907 1.00 12.29 O ANISOU 5629 O ALA B 231 1370 1279 2018 109 98 436 O ATOM 5630 CB ALA B 231 -48.231 13.330 117.877 1.00 11.88 C ANISOU 5630 CB ALA B 231 1371 1188 1956 72 106 448 C ATOM 5631 N GLU B 232 -48.821 10.304 118.620 1.00 10.23 N ANISOU 5631 N GLU B 232 1124 1038 1726 73 105 412 N ATOM 5632 CA GLU B 232 -49.166 8.934 118.219 1.00 9.74 C ANISOU 5632 CA GLU B 232 1041 1005 1653 74 94 408 C ATOM 5633 C GLU B 232 -50.226 8.320 119.149 1.00 13.00 C ANISOU 5633 C GLU B 232 1440 1418 2083 87 103 395 C ATOM 5634 O GLU B 232 -51.106 7.599 118.681 1.00 12.07 O ANISOU 5634 O GLU B 232 1301 1313 1973 96 92 400 O ATOM 5635 CB GLU B 232 -47.909 8.043 118.155 1.00 10.71 C ANISOU 5635 CB GLU B 232 1167 1150 1752 53 91 398 C ATOM 5636 CG GLU B 232 -46.931 8.440 117.046 1.00 18.76 C ANISOU 5636 CG GLU B 232 2196 2178 2755 43 84 414 C ATOM 5637 CD GLU B 232 -47.461 8.297 115.628 1.00 29.21 C ANISOU 5637 CD GLU B 232 3512 3517 4070 54 68 433 C ATOM 5638 OE1 GLU B 232 -48.438 7.540 115.429 1.00 15.62 O ANISOU 5638 OE1 GLU B 232 1775 1807 2353 67 56 430 O ATOM 5639 OE2 GLU B 232 -46.842 8.875 114.705 1.00 30.24 O ANISOU 5639 OE2 GLU B 232 3653 3650 4188 50 66 452 O ATOM 5640 N ALA B 233 -50.170 8.649 120.458 1.00 9.33 N ANISOU 5640 N ALA B 233 987 935 1624 87 123 380 N ATOM 5641 CA ALA B 233 -51.161 8.160 121.422 1.00 9.62 C ANISOU 5641 CA ALA B 233 1011 970 1675 100 137 370 C ATOM 5642 C ALA B 233 -52.529 8.801 121.180 1.00 13.30 C ANISOU 5642 C ALA B 233 1462 1422 2169 125 141 384 C ATOM 5643 O ALA B 233 -53.546 8.122 121.285 1.00 12.45 O ANISOU 5643 O ALA B 233 1330 1323 2078 135 142 386 O ATOM 5644 CB ALA B 233 -50.698 8.438 122.840 1.00 10.65 C ANISOU 5644 CB ALA B 233 1163 1085 1799 96 158 351 C ATOM 5645 N ASN B 234 -52.552 10.122 120.824 1.00 10.45 N ANISOU 5645 N ASN B 234 1115 1038 1817 133 140 394 N ATOM 5646 CA ASN B 234 -53.803 10.822 120.494 1.00 10.32 C ANISOU 5646 CA ASN B 234 1085 1007 1831 159 141 409 C ATOM 5647 C ASN B 234 -54.442 10.226 119.252 1.00 14.88 C ANISOU 5647 C ASN B 234 1637 1604 2414 163 115 427 C ATOM 5648 O ASN B 234 -55.659 10.067 119.205 1.00 14.13 O ANISOU 5648 O ASN B 234 1515 1508 2344 181 114 434 O ATOM 5649 CB ASN B 234 -53.555 12.334 120.294 1.00 8.99 C ANISOU 5649 CB ASN B 234 939 808 1669 165 142 418 C ATOM 5650 CG ASN B 234 -53.549 13.129 121.575 1.00 22.05 C ANISOU 5650 CG ASN B 234 2614 2433 3330 173 167 400 C ATOM 5651 OD1 ASN B 234 -54.339 12.884 122.489 1.00 18.67 O ANISOU 5651 OD1 ASN B 234 2178 2003 2914 189 187 389 O ATOM 5652 ND2 ASN B 234 -52.770 14.191 121.603 1.00 13.60 N ANISOU 5652 ND2 ASN B 234 1572 1339 2256 166 166 400 N ATOM 5653 N ALA B 235 -53.617 9.878 118.240 1.00 12.59 N ANISOU 5653 N ALA B 235 1353 1332 2100 147 94 433 N ATOM 5654 CA ALA B 235 -54.106 9.253 117.014 1.00 12.79 C ANISOU 5654 CA ALA B 235 1360 1378 2124 151 66 447 C ATOM 5655 C ALA B 235 -54.676 7.862 117.306 1.00 18.12 C ANISOU 5655 C ALA B 235 2009 2072 2804 149 61 436 C ATOM 5656 O ALA B 235 -55.672 7.471 116.707 1.00 17.88 O ANISOU 5656 O ALA B 235 1954 2048 2791 161 42 446 O ATOM 5657 CB ALA B 235 -52.981 9.154 115.993 1.00 13.27 C ANISOU 5657 CB ALA B 235 1437 1453 2151 135 50 454 C ATOM 5658 N ALA B 236 -54.062 7.130 118.271 1.00 15.09 N ANISOU 5658 N ALA B 236 1629 1695 2409 135 78 417 N ATOM 5659 CA ALA B 236 -54.523 5.794 118.657 1.00 14.96 C ANISOU 5659 CA ALA B 236 1590 1694 2399 131 76 408 C ATOM 5660 C ALA B 236 -55.840 5.862 119.441 1.00 18.69 C ANISOU 5660 C ALA B 236 2039 2154 2907 148 93 411 C ATOM 5661 O ALA B 236 -56.738 5.065 119.195 1.00 18.62 O ANISOU 5661 O ALA B 236 2000 2155 2919 153 80 416 O ATOM 5662 CB ALA B 236 -53.455 5.088 119.485 1.00 15.24 C ANISOU 5662 CB ALA B 236 1641 1739 2412 112 88 389 C ATOM 5663 N ILE B 237 -55.951 6.817 120.384 1.00 15.11 N ANISOU 5663 N ILE B 237 1598 1680 2462 159 121 407 N ATOM 5664 CA ILE B 237 -57.161 6.966 121.209 1.00 15.07 C ANISOU 5664 CA ILE B 237 1572 1664 2490 178 145 410 C ATOM 5665 C ILE B 237 -58.342 7.564 120.391 1.00 19.07 C ANISOU 5665 C ILE B 237 2054 2162 3030 200 130 429 C ATOM 5666 O ILE B 237 -59.497 7.204 120.628 1.00 19.07 O ANISOU 5666 O ILE B 237 2021 2163 3064 213 136 436 O ATOM 5667 CB ILE B 237 -56.858 7.793 122.508 1.00 18.15 C ANISOU 5667 CB ILE B 237 1989 2034 2874 185 181 396 C ATOM 5668 CG1 ILE B 237 -55.716 7.134 123.336 1.00 18.09 C ANISOU 5668 CG1 ILE B 237 2005 2035 2833 164 190 377 C ATOM 5669 CG2 ILE B 237 -58.139 7.976 123.367 1.00 18.91 C ANISOU 5669 CG2 ILE B 237 2064 2119 3002 209 210 399 C ATOM 5670 CD1 ILE B 237 -55.173 8.005 124.469 1.00 24.04 C ANISOU 5670 CD1 ILE B 237 2792 2768 3572 167 216 361 C ATOM 5671 N SER B 238 -58.037 8.432 119.407 1.00 15.53 N ANISOU 5671 N SER B 238 1620 1706 2575 203 110 440 N ATOM 5672 CA SER B 238 -59.072 9.096 118.600 1.00 15.71 C ANISOU 5672 CA SER B 238 1624 1718 2627 225 93 460 C ATOM 5673 C SER B 238 -59.489 8.257 117.376 1.00 19.52 C ANISOU 5673 C SER B 238 2083 2221 3112 221 52 472 C ATOM 5674 O SER B 238 -60.491 8.576 116.728 1.00 20.02 O ANISOU 5674 O SER B 238 2124 2278 3204 238 33 488 O ATOM 5675 CB SER B 238 -58.596 10.475 118.149 1.00 19.59 C ANISOU 5675 CB SER B 238 2143 2189 3110 231 90 469 C ATOM 5676 OG SER B 238 -58.225 11.278 119.257 1.00 30.13 O ANISOU 5676 OG SER B 238 3502 3502 4443 235 123 456 O ATOM 5677 N SER B 239 -58.708 7.203 117.046 1.00 15.49 N ANISOU 5677 N SER B 239 1579 1732 2572 199 37 462 N ATOM 5678 CA SER B 239 -58.971 6.368 115.863 1.00 15.20 C ANISOU 5678 CA SER B 239 1528 1714 2532 195 -4 469 C ATOM 5679 C SER B 239 -60.384 5.763 115.877 1.00 18.99 C ANISOU 5679 C SER B 239 1964 2195 3056 206 -17 476 C ATOM 5680 O SER B 239 -60.808 5.186 116.883 1.00 18.45 O ANISOU 5680 O SER B 239 1876 2126 3010 204 7 469 O ATOM 5681 CB SER B 239 -57.928 5.262 115.741 1.00 18.60 C ANISOU 5681 CB SER B 239 1973 2166 2928 172 -11 453 C ATOM 5682 OG SER B 239 -58.172 4.445 114.607 1.00 27.83 O ANISOU 5682 OG SER B 239 3132 3352 4091 169 -51 456 O ATOM 5683 N PRO B 240 -61.109 5.824 114.727 1.00 16.04 N ANISOU 5683 N PRO B 240 1575 1823 2696 217 -56 491 N ATOM 5684 CA PRO B 240 -62.452 5.216 114.675 1.00 16.10 C ANISOU 5684 CA PRO B 240 1537 1831 2750 225 -74 498 C ATOM 5685 C PRO B 240 -62.405 3.681 114.710 1.00 19.47 C ANISOU 5685 C PRO B 240 1948 2274 3175 206 -90 486 C ATOM 5686 O PRO B 240 -63.425 3.037 114.961 1.00 19.08 O ANISOU 5686 O PRO B 240 1859 2224 3168 208 -96 490 O ATOM 5687 CB PRO B 240 -63.021 5.734 113.352 1.00 18.11 C ANISOU 5687 CB PRO B 240 1787 2082 3011 240 -118 517 C ATOM 5688 CG PRO B 240 -61.838 6.004 112.511 1.00 22.75 C ANISOU 5688 CG PRO B 240 2419 2680 3545 231 -131 515 C ATOM 5689 CD PRO B 240 -60.747 6.458 113.440 1.00 17.85 C ANISOU 5689 CD PRO B 240 1829 2055 2900 221 -87 503 C ATOM 5690 N ALA B 241 -61.206 3.097 114.485 1.00 15.74 N ANISOU 5690 N ALA B 241 1507 1817 2658 187 -94 471 N ATOM 5691 CA ALA B 241 -61.014 1.645 114.513 1.00 15.60 C ANISOU 5691 CA ALA B 241 1480 1812 2634 169 -109 457 C ATOM 5692 C ALA B 241 -61.176 1.084 115.940 1.00 19.74 C ANISOU 5692 C ALA B 241 1988 2333 3181 161 -71 450 C ATOM 5693 O ALA B 241 -61.534 -0.081 116.111 1.00 19.22 O ANISOU 5693 O ALA B 241 1898 2271 3132 150 -82 445 O ATOM 5694 CB ALA B 241 -59.642 1.293 113.968 1.00 15.99 C ANISOU 5694 CB ALA B 241 1568 1877 2630 156 -118 442 C ATOM 5695 N GLY B 242 -60.906 1.922 116.940 1.00 16.24 N ANISOU 5695 N GLY B 242 1557 1879 2733 167 -27 449 N ATOM 5696 CA GLY B 242 -61.031 1.538 118.339 1.00 15.64 C ANISOU 5696 CA GLY B 242 1471 1799 2672 162 14 444 C ATOM 5697 C GLY B 242 -59.825 0.782 118.863 1.00 17.90 C ANISOU 5697 C GLY B 242 1785 2096 2921 142 25 426 C ATOM 5698 O GLY B 242 -58.888 0.503 118.113 1.00 16.67 O ANISOU 5698 O GLY B 242 1651 1951 2731 131 2 417 O ATOM 5699 N LEU B 243 -59.839 0.450 120.162 1.00 14.01 N ANISOU 5699 N LEU B 243 1289 1601 2434 138 61 422 N ATOM 5700 CA LEU B 243 -58.752 -0.297 120.802 1.00 13.64 C ANISOU 5700 CA LEU B 243 1266 1562 2355 119 72 406 C ATOM 5701 C LEU B 243 -59.296 -1.606 121.376 1.00 16.58 C ANISOU 5701 C LEU B 243 1611 1938 2751 109 75 408 C ATOM 5702 O LEU B 243 -60.508 -1.851 121.314 1.00 16.02 O ANISOU 5702 O LEU B 243 1502 1862 2722 116 71 422 O ATOM 5703 CB LEU B 243 -58.128 0.551 121.942 1.00 13.90 C ANISOU 5703 CB LEU B 243 1328 1585 2366 123 113 398 C ATOM 5704 CG LEU B 243 -57.558 1.915 121.536 1.00 18.88 C ANISOU 5704 CG LEU B 243 1986 2208 2978 132 114 397 C ATOM 5705 CD1 LEU B 243 -57.577 2.878 122.701 1.00 19.01 C ANISOU 5705 CD1 LEU B 243 2021 2209 2994 144 154 393 C ATOM 5706 CD2 LEU B 243 -56.160 1.780 120.986 1.00 21.84 C ANISOU 5706 CD2 LEU B 243 2391 2593 3314 116 96 386 C ATOM 5707 N ILE B 244 -58.415 -2.437 121.969 1.00 11.67 N ANISOU 5707 N ILE B 244 1007 1323 2105 93 82 396 N ATOM 5708 CA ILE B 244 -58.861 -3.590 122.745 1.00 11.13 C ANISOU 5708 CA ILE B 244 917 1254 2056 83 93 400 C ATOM 5709 C ILE B 244 -59.515 -3.052 124.042 1.00 15.59 C ANISOU 5709 C ILE B 244 1476 1810 2637 95 142 410 C ATOM 5710 O ILE B 244 -58.809 -2.710 124.999 1.00 13.71 O ANISOU 5710 O ILE B 244 1268 1570 2370 95 171 401 O ATOM 5711 CB ILE B 244 -57.677 -4.579 123.019 1.00 13.11 C ANISOU 5711 CB ILE B 244 1192 1513 2275 64 85 385 C ATOM 5712 CG1 ILE B 244 -57.119 -5.143 121.685 1.00 12.94 C ANISOU 5712 CG1 ILE B 244 1176 1500 2239 56 39 374 C ATOM 5713 CG2 ILE B 244 -58.110 -5.717 123.965 1.00 13.44 C ANISOU 5713 CG2 ILE B 244 1216 1552 2337 54 100 392 C ATOM 5714 CD1 ILE B 244 -55.835 -5.937 121.819 1.00 19.06 C ANISOU 5714 CD1 ILE B 244 1977 2284 2981 41 32 358 C ATOM 5715 N SER B 245 -60.858 -2.842 124.002 1.00 14.42 N ANISOU 5715 N SER B 245 1289 1655 2534 108 149 427 N ATOM 5716 CA ASER B 245 -61.576 -2.200 125.105 0.50 14.94 C ANISOU 5716 CA ASER B 245 1346 1713 2616 125 198 437 C ATOM 5717 CA BSER B 245 -61.590 -2.194 125.093 0.50 14.92 C ANISOU 5717 CA BSER B 245 1344 1711 2615 125 198 437 C ATOM 5718 C SER B 245 -62.326 -3.200 125.986 1.00 19.59 C ANISOU 5718 C SER B 245 1907 2303 3235 119 222 452 C ATOM 5719 O SER B 245 -62.801 -2.831 127.064 1.00 19.70 O ANISOU 5719 O SER B 245 1918 2312 3255 132 270 459 O ATOM 5720 CB ASER B 245 -62.528 -1.133 124.576 0.50 19.15 C ANISOU 5720 CB ASER B 245 1857 2237 3181 148 198 449 C ATOM 5721 CB BSER B 245 -62.567 -1.158 124.540 0.50 19.07 C ANISOU 5721 CB BSER B 245 1846 2228 3173 147 196 449 C ATOM 5722 OG ASER B 245 -61.814 -0.072 123.963 0.50 28.10 O ANISOU 5722 OG ASER B 245 3023 3368 4286 155 184 438 O ATOM 5723 OG BSER B 245 -63.449 -1.735 123.591 0.50 28.08 O ANISOU 5723 OG BSER B 245 2944 3370 4356 144 160 462 O ATOM 5724 N ASP B 246 -62.420 -4.471 125.548 1.00 17.16 N ANISOU 5724 N ASP B 246 1577 1999 2944 99 192 456 N ATOM 5725 CA ASP B 246 -63.052 -5.519 126.366 1.00 17.60 C ANISOU 5725 CA ASP B 246 1606 2054 3029 90 213 472 C ATOM 5726 C ASP B 246 -62.396 -6.886 126.133 1.00 20.90 C ANISOU 5726 C ASP B 246 2029 2475 3435 64 181 465 C ATOM 5727 O ASP B 246 -61.625 -7.045 125.184 1.00 19.64 O ANISOU 5727 O ASP B 246 1888 2320 3254 56 140 448 O ATOM 5728 CB ASP B 246 -64.587 -5.580 126.131 1.00 20.42 C ANISOU 5728 CB ASP B 246 1904 2405 3451 97 214 496 C ATOM 5729 CG ASP B 246 -65.003 -6.273 124.842 1.00 34.70 C ANISOU 5729 CG ASP B 246 3681 4212 5293 85 155 498 C ATOM 5730 OD1 ASP B 246 -64.306 -6.097 123.824 1.00 35.46 O ANISOU 5730 OD1 ASP B 246 3800 4312 5361 82 114 481 O ATOM 5731 OD2 ASP B 246 -66.077 -6.909 124.833 1.00 42.98 O ANISOU 5731 OD2 ASP B 246 4681 5255 6395 79 151 518 O ATOM 5732 N LYS B 247 -62.702 -7.875 127.008 1.00 18.17 N ANISOU 5732 N LYS B 247 1669 2128 3107 52 202 478 N ATOM 5733 CA LYS B 247 -62.097 -9.224 126.952 1.00 17.28 C ANISOU 5733 CA LYS B 247 1564 2015 2987 29 176 473 C ATOM 5734 C LYS B 247 -62.327 -9.934 125.606 1.00 20.12 C ANISOU 5734 C LYS B 247 1900 2372 3374 17 116 469 C ATOM 5735 O LYS B 247 -61.537 -10.795 125.226 1.00 20.01 O ANISOU 5735 O LYS B 247 1903 2358 3341 2 85 454 O ATOM 5736 CB LYS B 247 -62.596 -10.096 128.125 1.00 20.03 C ANISOU 5736 CB LYS B 247 1896 2360 3357 20 211 495 C ATOM 5737 CG LYS B 247 -64.122 -10.187 128.222 1.00 32.10 C ANISOU 5737 CG LYS B 247 3366 3880 4948 24 228 524 C ATOM 5738 CD LYS B 247 -64.558 -10.898 129.489 1.00 41.87 C ANISOU 5738 CD LYS B 247 4592 5115 6201 17 274 548 C ATOM 5739 CE LYS B 247 -66.057 -10.912 129.639 1.00 52.44 C ANISOU 5739 CE LYS B 247 5871 6448 7605 22 297 579 C ATOM 5740 NZ LYS B 247 -66.474 -11.528 130.924 1.00 63.99 N ANISOU 5740 NZ LYS B 247 7324 7911 9080 17 349 606 N ATOM 5741 N ALA B 248 -63.396 -9.563 124.885 1.00 16.59 N ANISOU 5741 N ALA B 248 1414 1920 2969 25 100 480 N ATOM 5742 CA ALA B 248 -63.709 -10.170 123.586 1.00 16.04 C ANISOU 5742 CA ALA B 248 1323 1846 2925 15 40 475 C ATOM 5743 C ALA B 248 -62.684 -9.754 122.503 1.00 18.30 C ANISOU 5743 C ALA B 248 1647 2141 3164 20 3 449 C ATOM 5744 O ALA B 248 -62.540 -10.446 121.493 1.00 18.17 O ANISOU 5744 O ALA B 248 1630 2124 3150 11 -48 437 O ATOM 5745 CB ALA B 248 -65.115 -9.780 123.154 1.00 16.98 C ANISOU 5745 CB ALA B 248 1391 1959 3101 25 31 494 C ATOM 5746 N ASP B 249 -61.969 -8.638 122.729 1.00 13.59 N ANISOU 5746 N ASP B 249 1085 1552 2525 33 28 440 N ATOM 5747 CA ASP B 249 -60.992 -8.117 121.763 1.00 12.64 C ANISOU 5747 CA ASP B 249 1001 1440 2361 38 1 419 C ATOM 5748 C ASP B 249 -59.565 -8.613 122.062 1.00 16.39 C ANISOU 5748 C ASP B 249 1517 1923 2789 27 3 400 C ATOM 5749 O ASP B 249 -58.662 -8.414 121.241 1.00 16.37 O ANISOU 5749 O ASP B 249 1541 1928 2751 28 -20 383 O ATOM 5750 CB ASP B 249 -61.023 -6.574 121.745 1.00 13.92 C ANISOU 5750 CB ASP B 249 1175 1604 2509 58 23 422 C ATOM 5751 CG ASP B 249 -62.382 -5.988 121.421 1.00 21.69 C ANISOU 5751 CG ASP B 249 2119 2580 3540 73 20 440 C ATOM 5752 OD1 ASP B 249 -63.151 -6.644 120.684 1.00 23.06 O ANISOU 5752 OD1 ASP B 249 2260 2751 3750 67 -17 447 O ATOM 5753 OD2 ASP B 249 -62.645 -4.839 121.837 1.00 24.73 O ANISOU 5753 OD2 ASP B 249 2507 2963 3926 90 52 447 O ATOM 5754 N ASN B 250 -59.354 -9.229 123.252 1.00 12.43 N ANISOU 5754 N ASN B 250 1019 1418 2286 18 33 404 N ATOM 5755 CA ASN B 250 -58.018 -9.684 123.691 1.00 11.62 C ANISOU 5755 CA ASN B 250 953 1321 2141 8 37 388 C ATOM 5756 C ASN B 250 -57.310 -10.534 122.634 1.00 15.02 C ANISOU 5756 C ASN B 250 1394 1756 2557 -1 -10 370 C ATOM 5757 O ASN B 250 -57.930 -11.407 122.021 1.00 14.60 O ANISOU 5757 O ASN B 250 1316 1696 2534 -8 -43 372 O ATOM 5758 CB ASN B 250 -58.110 -10.450 125.013 1.00 10.77 C ANISOU 5758 CB ASN B 250 843 1208 2042 -1 67 399 C ATOM 5759 CG ASN B 250 -58.445 -9.588 126.202 1.00 20.07 C ANISOU 5759 CG ASN B 250 2026 2385 3216 10 119 411 C ATOM 5760 OD1 ASN B 250 -58.535 -8.360 126.109 1.00 14.12 O ANISOU 5760 OD1 ASN B 250 1279 1633 2452 26 134 409 O ATOM 5761 ND2 ASN B 250 -58.576 -10.211 127.363 1.00 7.48 N ANISOU 5761 ND2 ASN B 250 431 787 1625 4 148 423 N ATOM 5762 N ALA B 251 -55.998 -10.295 122.439 1.00 10.13 N ANISOU 5762 N ALA B 251 810 1146 1893 0 -13 352 N ATOM 5763 CA ALA B 251 -55.211 -11.047 121.476 1.00 8.95 C ANISOU 5763 CA ALA B 251 674 1002 1725 -6 -51 333 C ATOM 5764 C ALA B 251 -54.524 -12.237 122.149 1.00 11.05 C ANISOU 5764 C ALA B 251 950 1265 1985 -19 -51 326 C ATOM 5765 O ALA B 251 -53.778 -12.057 123.120 1.00 8.80 O ANISOU 5765 O ALA B 251 685 982 1677 -21 -23 325 O ATOM 5766 CB ALA B 251 -54.179 -10.142 120.821 1.00 9.19 C ANISOU 5766 CB ALA B 251 733 1045 1713 3 -53 320 C ATOM 5767 N TYR B 252 -54.825 -13.457 121.678 1.00 7.81 N ANISOU 5767 N TYR B 252 525 846 1597 -27 -84 322 N ATOM 5768 CA TYR B 252 -54.216 -14.671 122.206 1.00 7.72 C ANISOU 5768 CA TYR B 252 521 828 1583 -39 -89 316 C ATOM 5769 C TYR B 252 -53.537 -15.455 121.088 1.00 11.27 C ANISOU 5769 C TYR B 252 983 1280 2019 -38 -131 293 C ATOM 5770 O TYR B 252 -53.976 -15.393 119.933 1.00 11.60 O ANISOU 5770 O TYR B 252 1017 1323 2067 -33 -162 286 O ATOM 5771 CB TYR B 252 -55.277 -15.568 122.883 1.00 8.84 C ANISOU 5771 CB TYR B 252 633 953 1771 -51 -87 336 C ATOM 5772 CG TYR B 252 -56.098 -14.878 123.947 1.00 10.74 C ANISOU 5772 CG TYR B 252 859 1192 2029 -49 -43 361 C ATOM 5773 CD1 TYR B 252 -55.596 -14.697 125.233 1.00 12.69 C ANISOU 5773 CD1 TYR B 252 1125 1441 2256 -50 -3 368 C ATOM 5774 CD2 TYR B 252 -57.433 -14.560 123.723 1.00 11.88 C ANISOU 5774 CD2 TYR B 252 968 1331 2215 -47 -42 378 C ATOM 5775 CE1 TYR B 252 -56.376 -14.137 126.243 1.00 12.88 C ANISOU 5775 CE1 TYR B 252 1137 1463 2293 -46 39 389 C ATOM 5776 CE2 TYR B 252 -58.227 -14.015 124.730 1.00 13.06 C ANISOU 5776 CE2 TYR B 252 1101 1478 2383 -43 2 401 C ATOM 5777 CZ TYR B 252 -57.692 -13.801 125.988 1.00 19.72 C ANISOU 5777 CZ TYR B 252 1967 2324 3200 -42 44 406 C ATOM 5778 OH TYR B 252 -58.469 -13.249 126.978 1.00 21.78 O ANISOU 5778 OH TYR B 252 2217 2585 3475 -35 89 428 O HETATM 5779 N MSE B 253 -52.537 -16.269 121.440 1.00 7.09 N ANISOU 5779 N MSE B 253 472 750 1473 -44 -134 281 N HETATM 5780 CA MSE B 253 -51.950 -17.214 120.500 1.00 6.77 C ANISOU 5780 CA MSE B 253 475 690 1408 -43 -164 258 C HETATM 5781 C MSE B 253 -52.084 -18.640 121.049 1.00 13.67 C ANISOU 5781 C MSE B 253 1306 1562 2325 -55 -186 260 C HETATM 5782 O MSE B 253 -51.385 -19.011 122.000 1.00 12.73 O ANISOU 5782 O MSE B 253 1199 1440 2196 -60 -168 263 O HETATM 5783 CB MSE B 253 -50.483 -16.875 120.215 1.00 7.57 C ANISOU 5783 CB MSE B 253 572 826 1479 -33 -167 240 C HETATM 5784 CG MSE B 253 -49.843 -17.791 119.149 1.00 13.46 C ANISOU 5784 CG MSE B 253 1330 1573 2213 -27 -203 214 C HETATM 5785 SE MSE B 253 -50.657 -17.596 117.384 0.75 20.04 SE ANISOU 5785 SE MSE B 253 2158 2410 3047 -16 -244 203 SE HETATM 5786 CE MSE B 253 -49.994 -15.877 116.950 1.00 16.56 C ANISOU 5786 CE MSE B 253 1735 1996 2563 -2 -215 206 C ATOM 5787 N PRO B 254 -53.071 -19.420 120.552 1.00 12.66 N ANISOU 5787 N PRO B 254 1156 1417 2235 -62 -218 263 N ATOM 5788 CA PRO B 254 -53.254 -20.773 121.087 1.00 13.29 C ANISOU 5788 CA PRO B 254 1227 1476 2347 -76 -232 267 C ATOM 5789 C PRO B 254 -52.153 -21.728 120.624 1.00 18.07 C ANISOU 5789 C PRO B 254 1856 2077 2932 -72 -259 241 C ATOM 5790 O PRO B 254 -51.741 -21.694 119.459 1.00 17.74 O ANISOU 5790 O PRO B 254 1828 2044 2869 -60 -286 216 O ATOM 5791 CB PRO B 254 -54.628 -21.183 120.550 1.00 15.23 C ANISOU 5791 CB PRO B 254 1440 1704 2641 -84 -262 276 C ATOM 5792 CG PRO B 254 -54.778 -20.425 119.282 1.00 19.28 C ANISOU 5792 CG PRO B 254 1958 2231 3138 -70 -284 261 C ATOM 5793 CD PRO B 254 -54.029 -19.124 119.458 1.00 14.64 C ANISOU 5793 CD PRO B 254 1391 1668 2505 -57 -247 261 C ATOM 5794 N PRO B 255 -51.622 -22.571 121.533 1.00 15.08 N ANISOU 5794 N PRO B 255 1485 1687 2559 -80 -251 245 N ATOM 5795 CA PRO B 255 -50.634 -23.561 121.099 1.00 15.24 C ANISOU 5795 CA PRO B 255 1525 1700 2565 -74 -279 220 C ATOM 5796 C PRO B 255 -51.304 -24.731 120.379 1.00 20.20 C ANISOU 5796 C PRO B 255 2141 2303 3231 -81 -325 209 C ATOM 5797 O PRO B 255 -52.527 -24.892 120.475 1.00 20.31 O ANISOU 5797 O PRO B 255 2128 2302 3286 -94 -334 228 O ATOM 5798 CB PRO B 255 -49.985 -23.999 122.404 1.00 16.83 C ANISOU 5798 CB PRO B 255 1735 1895 2763 -81 -255 233 C ATOM 5799 CG PRO B 255 -51.059 -23.861 123.426 1.00 21.14 C ANISOU 5799 CG PRO B 255 2260 2432 3340 -96 -229 267 C ATOM 5800 CD PRO B 255 -51.999 -22.759 122.951 1.00 16.67 C ANISOU 5800 CD PRO B 255 1676 1878 2780 -93 -220 274 C ATOM 5801 N LYS B 256 -50.516 -25.546 119.644 1.00 17.15 N ANISOU 5801 N LYS B 256 1775 1912 2831 -71 -357 180 N ATOM 5802 CA LYS B 256 -51.060 -26.720 118.947 1.00 17.46 C ANISOU 5802 CA LYS B 256 1807 1923 2903 -75 -406 165 C ATOM 5803 C LYS B 256 -51.723 -27.678 119.927 1.00 21.55 C ANISOU 5803 C LYS B 256 2306 2410 3472 -98 -408 190 C ATOM 5804 O LYS B 256 -52.851 -28.120 119.687 1.00 22.25 O ANISOU 5804 O LYS B 256 2370 2477 3605 -111 -434 199 O ATOM 5805 CB LYS B 256 -49.962 -27.450 118.162 1.00 20.14 C ANISOU 5805 CB LYS B 256 2175 2261 3216 -58 -433 128 C ATOM 5806 CG LYS B 256 -49.620 -26.806 116.835 1.00 29.72 C ANISOU 5806 CG LYS B 256 3405 3498 4389 -37 -445 101 C ATOM 5807 CD LYS B 256 -48.635 -27.660 116.056 1.00 36.06 C ANISOU 5807 CD LYS B 256 4235 4296 5170 -18 -471 65 C ATOM 5808 CE LYS B 256 -48.352 -27.102 114.692 1.00 41.21 C ANISOU 5808 CE LYS B 256 4906 4971 5780 4 -483 39 C ATOM 5809 NZ LYS B 256 -47.374 -27.940 113.952 1.00 44.77 N ANISOU 5809 NZ LYS B 256 5384 5420 6207 25 -504 2 N ATOM 5810 N ALA B 257 -51.018 -28.000 121.062 1.00 16.72 N ANISOU 5810 N ALA B 257 1703 1796 2854 -102 -381 203 N ATOM 5811 CA ALA B 257 -51.506 -28.961 122.072 1.00 16.04 C ANISOU 5811 CA ALA B 257 1603 1680 2811 -122 -380 230 C ATOM 5812 C ALA B 257 -52.011 -30.258 121.405 1.00 20.11 C ANISOU 5812 C ALA B 257 2111 2160 3370 -130 -433 216 C ATOM 5813 O ALA B 257 -53.076 -30.775 121.767 1.00 20.12 O ANISOU 5813 O ALA B 257 2086 2137 3423 -151 -441 241 O ATOM 5814 CB ALA B 257 -52.612 -28.327 122.918 1.00 16.57 C ANISOU 5814 CB ALA B 257 1643 1750 2904 -137 -346 269 C ATOM 5815 N ASP B 258 -51.245 -30.771 120.411 1.00 16.63 N ANISOU 5815 N ASP B 258 1694 1717 2910 -114 -468 177 N ATOM 5816 CA ASP B 258 -51.641 -31.954 119.635 1.00 16.63 C ANISOU 5816 CA ASP B 258 1693 1683 2945 -118 -524 157 C ATOM 5817 C ASP B 258 -50.705 -33.159 119.900 1.00 19.24 C ANISOU 5817 C ASP B 258 2043 1989 3277 -113 -540 142 C ATOM 5818 O ASP B 258 -50.773 -34.165 119.188 1.00 18.76 O ANISOU 5818 O ASP B 258 1991 1900 3238 -111 -587 117 O ATOM 5819 CB ASP B 258 -51.683 -31.619 118.120 1.00 18.57 C ANISOU 5819 CB ASP B 258 1950 1940 3167 -100 -557 120 C ATOM 5820 CG ASP B 258 -50.333 -31.214 117.534 1.00 27.08 C ANISOU 5820 CG ASP B 258 3060 3046 4182 -71 -547 88 C ATOM 5821 OD1 ASP B 258 -49.431 -30.831 118.320 1.00 27.91 O ANISOU 5821 OD1 ASP B 258 3174 3170 4261 -66 -507 98 O ATOM 5822 OD2 ASP B 258 -50.203 -31.214 116.293 1.00 31.21 O ANISOU 5822 OD2 ASP B 258 3599 3575 4683 -53 -577 55 O ATOM 5823 N GLY B 259 -49.855 -33.039 120.918 1.00 15.00 N ANISOU 5823 N GLY B 259 1517 1463 2719 -110 -503 157 N ATOM 5824 CA GLY B 259 -48.913 -34.091 121.279 1.00 14.54 C ANISOU 5824 CA GLY B 259 1478 1384 2662 -104 -515 147 C ATOM 5825 C GLY B 259 -47.514 -33.860 120.735 1.00 17.17 C ANISOU 5825 C GLY B 259 1839 1741 2944 -75 -512 113 C ATOM 5826 O GLY B 259 -46.566 -34.543 121.141 1.00 15.64 O ANISOU 5826 O GLY B 259 1660 1536 2745 -66 -514 106 O ATOM 5827 N SER B 260 -47.372 -32.901 119.786 1.00 13.38 N ANISOU 5827 N SER B 260 1364 1292 2427 -59 -507 92 N ATOM 5828 CA SER B 260 -46.068 -32.563 119.208 1.00 13.17 C ANISOU 5828 CA SER B 260 1361 1291 2352 -31 -498 62 C ATOM 5829 C SER B 260 -45.158 -31.946 120.263 1.00 16.31 C ANISOU 5829 C SER B 260 1761 1711 2724 -30 -455 81 C ATOM 5830 O SER B 260 -45.630 -31.201 121.127 1.00 14.74 O ANISOU 5830 O SER B 260 1550 1524 2528 -46 -424 113 O ATOM 5831 CB SER B 260 -46.235 -31.602 118.035 1.00 17.83 C ANISOU 5831 CB SER B 260 1955 1910 2909 -18 -499 43 C ATOM 5832 OG SER B 260 -47.015 -32.182 117.004 1.00 31.13 O ANISOU 5832 OG SER B 260 3640 3574 4613 -17 -544 22 O ATOM 5833 N TRP B 261 -43.857 -32.278 120.217 1.00 13.45 N ANISOU 5833 N TRP B 261 1416 1354 2339 -10 -453 61 N ATOM 5834 CA TRP B 261 -42.885 -31.772 121.183 1.00 12.98 C ANISOU 5834 CA TRP B 261 1361 1315 2258 -8 -419 76 C ATOM 5835 C TRP B 261 -42.780 -30.247 121.117 1.00 16.02 C ANISOU 5835 C TRP B 261 1741 1737 2607 -7 -384 84 C ATOM 5836 O TRP B 261 -42.619 -29.675 120.028 1.00 15.54 O ANISOU 5836 O TRP B 261 1685 1697 2521 8 -385 62 O ATOM 5837 CB TRP B 261 -41.503 -32.415 120.945 1.00 12.07 C ANISOU 5837 CB TRP B 261 1259 1198 2127 16 -429 50 C ATOM 5838 CG TRP B 261 -40.505 -32.129 122.034 1.00 12.73 C ANISOU 5838 CG TRP B 261 1346 1294 2198 16 -403 66 C ATOM 5839 CD1 TRP B 261 -40.190 -32.933 123.087 1.00 15.62 C ANISOU 5839 CD1 TRP B 261 1715 1637 2584 10 -408 82 C ATOM 5840 CD2 TRP B 261 -39.734 -30.925 122.201 1.00 12.21 C ANISOU 5840 CD2 TRP B 261 1279 1264 2096 22 -370 69 C ATOM 5841 NE1 TRP B 261 -39.251 -32.319 123.888 1.00 14.70 N ANISOU 5841 NE1 TRP B 261 1601 1541 2444 13 -383 94 N ATOM 5842 CE2 TRP B 261 -38.958 -31.083 123.368 1.00 15.87 C ANISOU 5842 CE2 TRP B 261 1746 1725 2560 19 -360 86 C ATOM 5843 CE3 TRP B 261 -39.617 -29.729 121.467 1.00 13.12 C ANISOU 5843 CE3 TRP B 261 1393 1412 2180 29 -350 61 C ATOM 5844 CZ2 TRP B 261 -38.077 -30.094 123.821 1.00 14.87 C ANISOU 5844 CZ2 TRP B 261 1620 1626 2405 23 -333 92 C ATOM 5845 CZ3 TRP B 261 -38.786 -28.729 121.950 1.00 14.16 C ANISOU 5845 CZ3 TRP B 261 1524 1570 2286 31 -320 70 C ATOM 5846 CH2 TRP B 261 -38.012 -28.925 123.100 1.00 14.66 C ANISOU 5846 CH2 TRP B 261 1590 1629 2352 27 -313 84 C ATOM 5847 N GLY B 262 -42.861 -29.604 122.283 1.00 11.64 N ANISOU 5847 N GLY B 262 1182 1192 2050 -21 -353 114 N ATOM 5848 CA GLY B 262 -42.700 -28.157 122.406 1.00 10.88 C ANISOU 5848 CA GLY B 262 1084 1127 1923 -20 -319 123 C ATOM 5849 C GLY B 262 -43.771 -27.342 121.704 1.00 14.54 C ANISOU 5849 C GLY B 262 1537 1601 2386 -25 -316 126 C ATOM 5850 O GLY B 262 -43.543 -26.179 121.374 1.00 13.54 O ANISOU 5850 O GLY B 262 1412 1501 2232 -19 -295 124 O ATOM 5851 N GLN B 263 -44.968 -27.931 121.503 1.00 11.39 N ANISOU 5851 N GLN B 263 1127 1180 2022 -37 -338 132 N ATOM 5852 CA GLN B 263 -46.077 -27.215 120.856 1.00 10.92 C ANISOU 5852 CA GLN B 263 1054 1128 1968 -41 -339 137 C ATOM 5853 C GLN B 263 -47.260 -27.004 121.814 1.00 14.75 C ANISOU 5853 C GLN B 263 1518 1601 2484 -63 -322 172 C ATOM 5854 O GLN B 263 -48.383 -26.762 121.369 1.00 14.59 O ANISOU 5854 O GLN B 263 1481 1577 2484 -70 -331 179 O ATOM 5855 CB GLN B 263 -46.524 -27.935 119.567 1.00 11.79 C ANISOU 5855 CB GLN B 263 1166 1224 2092 -34 -383 111 C ATOM 5856 CG GLN B 263 -45.481 -27.867 118.437 1.00 17.05 C ANISOU 5856 CG GLN B 263 1852 1908 2719 -9 -393 76 C ATOM 5857 CD GLN B 263 -45.213 -26.438 117.978 1.00 22.64 C ANISOU 5857 CD GLN B 263 2563 2650 3388 0 -365 77 C ATOM 5858 OE1 GLN B 263 -46.128 -25.629 117.807 1.00 17.26 O ANISOU 5858 OE1 GLN B 263 1870 1976 2710 -7 -359 91 O ATOM 5859 NE2 GLN B 263 -43.959 -26.137 117.685 1.00 10.44 N ANISOU 5859 NE2 GLN B 263 1033 1127 1808 18 -350 61 N ATOM 5860 N ASP B 264 -46.987 -27.020 123.128 1.00 11.03 N ANISOU 5860 N ASP B 264 1050 1128 2014 -72 -296 195 N ATOM 5861 CA ASP B 264 -48.000 -26.742 124.153 1.00 10.84 C ANISOU 5861 CA ASP B 264 1010 1098 2012 -89 -271 230 C ATOM 5862 C ASP B 264 -47.754 -25.355 124.739 1.00 14.62 C ANISOU 5862 C ASP B 264 1494 1602 2457 -85 -229 242 C ATOM 5863 O ASP B 264 -46.886 -24.627 124.247 1.00 14.71 O ANISOU 5863 O ASP B 264 1519 1636 2435 -72 -224 223 O ATOM 5864 CB ASP B 264 -47.921 -27.800 125.283 1.00 12.58 C ANISOU 5864 CB ASP B 264 1233 1294 2254 -101 -270 251 C ATOM 5865 CG ASP B 264 -48.065 -29.231 124.810 1.00 17.34 C ANISOU 5865 CG ASP B 264 1832 1865 2891 -105 -312 240 C ATOM 5866 OD1 ASP B 264 -48.848 -29.467 123.880 1.00 18.85 O ANISOU 5866 OD1 ASP B 264 2010 2046 3107 -108 -339 229 O ATOM 5867 OD2 ASP B 264 -47.475 -30.123 125.446 1.00 20.56 O ANISOU 5867 OD2 ASP B 264 2251 2256 3305 -107 -318 244 O ATOM 5868 N TYR B 265 -48.482 -24.994 125.825 1.00 10.96 N ANISOU 5868 N TYR B 265 1021 1137 2005 -97 -199 273 N ATOM 5869 CA TYR B 265 -48.111 -23.843 126.624 1.00 9.96 C ANISOU 5869 CA TYR B 265 907 1030 1846 -93 -160 282 C ATOM 5870 C TYR B 265 -46.870 -24.241 127.393 1.00 14.00 C ANISOU 5870 C TYR B 265 1443 1543 2335 -90 -158 279 C ATOM 5871 O TYR B 265 -46.963 -24.980 128.378 1.00 14.34 O ANISOU 5871 O TYR B 265 1489 1570 2390 -99 -153 298 O ATOM 5872 CB TYR B 265 -49.249 -23.438 127.572 1.00 10.89 C ANISOU 5872 CB TYR B 265 1011 1145 1981 -103 -128 315 C ATOM 5873 CG TYR B 265 -48.971 -22.149 128.316 1.00 11.76 C ANISOU 5873 CG TYR B 265 1136 1276 2058 -97 -89 322 C ATOM 5874 CD1 TYR B 265 -49.009 -20.920 127.661 1.00 13.20 C ANISOU 5874 CD1 TYR B 265 1317 1476 2223 -88 -81 310 C ATOM 5875 CD2 TYR B 265 -48.667 -22.156 129.673 1.00 12.02 C ANISOU 5875 CD2 TYR B 265 1185 1306 2074 -100 -63 339 C ATOM 5876 CE1 TYR B 265 -48.715 -19.734 128.332 1.00 13.00 C ANISOU 5876 CE1 TYR B 265 1306 1465 2167 -82 -49 314 C ATOM 5877 CE2 TYR B 265 -48.403 -20.973 130.362 1.00 12.45 C ANISOU 5877 CE2 TYR B 265 1257 1377 2096 -94 -32 342 C ATOM 5878 CZ TYR B 265 -48.420 -19.764 129.686 1.00 16.22 C ANISOU 5878 CZ TYR B 265 1733 1871 2560 -85 -25 329 C ATOM 5879 OH TYR B 265 -48.145 -18.600 130.358 1.00 15.00 O ANISOU 5879 OH TYR B 265 1596 1729 2376 -79 4 330 O ATOM 5880 N ASN B 266 -45.700 -23.969 126.796 1.00 9.65 N ANISOU 5880 N ASN B 266 905 1006 1756 -77 -169 253 N ATOM 5881 CA ASN B 266 -44.450 -24.650 127.102 1.00 9.21 C ANISOU 5881 CA ASN B 266 865 946 1687 -72 -182 242 C ATOM 5882 C ASN B 266 -43.924 -24.550 128.529 1.00 12.47 C ANISOU 5882 C ASN B 266 1294 1359 2084 -76 -162 260 C ATOM 5883 O ASN B 266 -43.110 -25.388 128.922 1.00 11.40 O ANISOU 5883 O ASN B 266 1170 1214 1948 -74 -177 257 O ATOM 5884 CB ASN B 266 -43.383 -24.337 126.067 1.00 8.11 C ANISOU 5884 CB ASN B 266 732 824 1525 -56 -194 212 C ATOM 5885 CG ASN B 266 -43.687 -24.965 124.727 1.00 23.71 C ANISOU 5885 CG ASN B 266 2699 2793 3516 -50 -224 191 C ATOM 5886 OD1 ASN B 266 -44.017 -26.154 124.633 1.00 15.85 O ANISOU 5886 OD1 ASN B 266 1700 1775 2548 -53 -249 190 O ATOM 5887 ND2 ASN B 266 -43.695 -24.161 123.680 1.00 16.16 N ANISOU 5887 ND2 ASN B 266 1741 1856 2544 -41 -223 177 N ATOM 5888 N TYR B 267 -44.471 -23.621 129.356 1.00 9.68 N ANISOU 5888 N TYR B 267 943 1014 1719 -81 -129 280 N ATOM 5889 CA TYR B 267 -44.119 -23.589 130.789 1.00 9.53 C ANISOU 5889 CA TYR B 267 945 994 1684 -85 -111 298 C ATOM 5890 C TYR B 267 -44.443 -24.941 131.445 1.00 12.78 C ANISOU 5890 C TYR B 267 1356 1381 2119 -94 -122 318 C ATOM 5891 O TYR B 267 -43.769 -25.342 132.398 1.00 13.00 O ANISOU 5891 O TYR B 267 1403 1404 2134 -94 -122 327 O ATOM 5892 CB TYR B 267 -44.861 -22.455 131.524 1.00 10.65 C ANISOU 5892 CB TYR B 267 1090 1145 1811 -88 -74 316 C ATOM 5893 CG TYR B 267 -44.291 -21.076 131.273 1.00 11.85 C ANISOU 5893 CG TYR B 267 1250 1319 1934 -80 -62 300 C ATOM 5894 CD1 TYR B 267 -43.014 -20.737 131.718 1.00 13.65 C ANISOU 5894 CD1 TYR B 267 1499 1555 2133 -75 -66 289 C ATOM 5895 CD2 TYR B 267 -45.085 -20.060 130.753 1.00 13.00 C ANISOU 5895 CD2 TYR B 267 1383 1473 2081 -78 -45 300 C ATOM 5896 CE1 TYR B 267 -42.507 -19.450 131.551 1.00 13.81 C ANISOU 5896 CE1 TYR B 267 1526 1591 2129 -70 -55 277 C ATOM 5897 CE2 TYR B 267 -44.591 -18.767 130.588 1.00 14.09 C ANISOU 5897 CE2 TYR B 267 1532 1628 2195 -71 -33 288 C ATOM 5898 CZ TYR B 267 -43.302 -18.465 130.993 1.00 20.99 C ANISOU 5898 CZ TYR B 267 2425 2508 3042 -68 -38 277 C ATOM 5899 OH TYR B 267 -42.814 -17.190 130.837 1.00 20.91 O ANISOU 5899 OH TYR B 267 2423 2511 3011 -64 -28 266 O ATOM 5900 N THR B 268 -45.476 -25.660 130.911 1.00 8.08 N ANISOU 5900 N THR B 268 740 769 1562 -102 -132 325 N ATOM 5901 CA THR B 268 -45.865 -26.985 131.420 1.00 7.72 C ANISOU 5901 CA THR B 268 690 696 1546 -113 -144 345 C ATOM 5902 C THR B 268 -44.738 -28.004 131.230 1.00 10.49 C ANISOU 5902 C THR B 268 1053 1034 1897 -106 -178 328 C ATOM 5903 O THR B 268 -44.508 -28.831 132.105 1.00 10.30 O ANISOU 5903 O THR B 268 1041 994 1879 -111 -182 346 O ATOM 5904 CB THR B 268 -47.186 -27.462 130.763 1.00 13.31 C ANISOU 5904 CB THR B 268 1370 1388 2299 -124 -153 354 C ATOM 5905 OG1 THR B 268 -47.010 -27.534 129.347 1.00 11.80 O ANISOU 5905 OG1 THR B 268 1169 1198 2116 -116 -184 322 O ATOM 5906 CG2 THR B 268 -48.369 -26.556 131.099 1.00 12.76 C ANISOU 5906 CG2 THR B 268 1285 1328 2235 -130 -117 376 C HETATM 5907 N MSE B 269 -44.010 -27.922 130.097 1.00 6.65 N ANISOU 5907 N MSE B 269 565 559 1404 -92 -201 294 N HETATM 5908 CA MSE B 269 -42.898 -28.842 129.834 1.00 5.81 C ANISOU 5908 CA MSE B 269 467 483 1257 -66 -224 252 C HETATM 5909 C MSE B 269 -41.684 -28.522 130.722 1.00 10.95 C ANISOU 5909 C MSE B 269 1140 1104 1918 -76 -224 277 C HETATM 5910 O MSE B 269 -41.111 -29.429 131.331 1.00 11.55 O ANISOU 5910 O MSE B 269 1227 1163 1999 -75 -239 283 O HETATM 5911 CB MSE B 269 -42.504 -28.819 128.345 1.00 6.48 C ANISOU 5911 CB MSE B 269 554 546 1361 -65 -245 230 C HETATM 5912 CG MSE B 269 -41.413 -29.837 127.995 1.00 11.45 C ANISOU 5912 CG MSE B 269 1183 1151 2018 -56 -284 218 C HETATM 5913 SE MSE B 269 -41.003 -29.900 126.100 0.75 16.44 SE ANISOU 5913 SE MSE B 269 1808 1791 2645 -36 -308 172 SE HETATM 5914 CE MSE B 269 -40.342 -28.060 125.863 1.00 13.03 C ANISOU 5914 CE MSE B 269 1378 1405 2168 -28 -274 165 C ATOM 5915 N PHE B 270 -41.312 -27.225 130.819 1.00 7.00 N ANISOU 5915 N PHE B 270 645 630 1386 -72 -202 271 N ATOM 5916 CA PHE B 270 -40.138 -26.801 131.594 1.00 5.94 C ANISOU 5916 CA PHE B 270 515 530 1213 -66 -198 258 C ATOM 5917 C PHE B 270 -40.294 -27.110 133.099 1.00 10.56 C ANISOU 5917 C PHE B 270 1132 1081 1800 -74 -187 300 C ATOM 5918 O PHE B 270 -39.372 -27.659 133.714 1.00 10.24 O ANISOU 5918 O PHE B 270 1106 1034 1753 -70 -203 302 O ATOM 5919 CB PHE B 270 -39.849 -25.295 131.384 1.00 6.84 C ANISOU 5919 CB PHE B 270 643 648 1307 -62 -177 259 C ATOM 5920 CG PHE B 270 -39.906 -24.820 129.945 1.00 7.65 C ANISOU 5920 CG PHE B 270 729 764 1413 -55 -180 235 C ATOM 5921 CD1 PHE B 270 -39.193 -25.478 128.949 1.00 9.87 C ANISOU 5921 CD1 PHE B 270 1004 1044 1703 -44 -205 212 C ATOM 5922 CD2 PHE B 270 -40.549 -23.631 129.615 1.00 8.85 C ANISOU 5922 CD2 PHE B 270 876 931 1555 -58 -158 237 C ATOM 5923 CE1 PHE B 270 -39.225 -25.024 127.629 1.00 10.44 C ANISOU 5923 CE1 PHE B 270 1065 1130 1772 -35 -206 191 C ATOM 5924 CE2 PHE B 270 -40.558 -23.165 128.298 1.00 11.40 C ANISOU 5924 CE2 PHE B 270 1188 1267 1878 -51 -162 217 C ATOM 5925 CZ PHE B 270 -39.903 -23.866 127.314 1.00 9.47 C ANISOU 5925 CZ PHE B 270 937 1021 1639 -40 -186 195 C ATOM 5926 N GLN B 271 -41.455 -26.743 133.695 1.00 7.80 N ANISOU 5926 N GLN B 271 783 730 1451 -85 -160 325 N ATOM 5927 CA GLN B 271 -41.665 -26.932 135.136 1.00 8.25 C ANISOU 5927 CA GLN B 271 860 779 1495 -92 -144 355 C ATOM 5928 C GLN B 271 -42.174 -28.331 135.496 1.00 13.36 C ANISOU 5928 C GLN B 271 1505 1398 2173 -100 -155 379 C ATOM 5929 O GLN B 271 -41.639 -28.953 136.413 1.00 13.06 O ANISOU 5929 O GLN B 271 1487 1349 2126 -100 -164 394 O ATOM 5930 CB GLN B 271 -42.596 -25.847 135.716 1.00 9.27 C ANISOU 5930 CB GLN B 271 994 922 1607 -97 -103 372 C ATOM 5931 CG GLN B 271 -42.803 -25.981 137.231 1.00 12.05 C ANISOU 5931 CG GLN B 271 1371 1268 1938 -100 -82 403 C ATOM 5932 CD GLN B 271 -43.626 -24.860 137.797 1.00 19.93 C ANISOU 5932 CD GLN B 271 2375 2279 2916 -101 -41 415 C ATOM 5933 OE1 GLN B 271 -43.154 -23.737 137.959 1.00 7.92 O ANISOU 5933 OE1 GLN B 271 869 776 1363 -94 -32 400 O ATOM 5934 NE2 GLN B 271 -44.825 -25.182 138.254 1.00 11.47 N ANISOU 5934 NE2 GLN B 271 1297 1200 1862 -109 -15 445 N ATOM 5935 N ILE B 272 -43.266 -28.781 134.856 1.00 10.56 N ANISOU 5935 N ILE B 272 1127 1030 1854 -109 -155 385 N ATOM 5936 CA ILE B 272 -43.893 -30.050 135.230 1.00 10.59 C ANISOU 5936 CA ILE B 272 1126 1005 1893 -121 -164 411 C ATOM 5937 C ILE B 272 -43.156 -31.258 134.633 1.00 14.90 C ANISOU 5937 C ILE B 272 1671 1529 2462 -116 -207 394 C ATOM 5938 O ILE B 272 -42.652 -32.098 135.381 1.00 15.90 O ANISOU 5938 O ILE B 272 1813 1638 2590 -116 -220 409 O ATOM 5939 CB ILE B 272 -45.421 -30.062 134.900 1.00 13.75 C ANISOU 5939 CB ILE B 272 1500 1397 2328 -135 -147 429 C ATOM 5940 CG1 ILE B 272 -46.132 -28.812 135.495 1.00 14.52 C ANISOU 5940 CG1 ILE B 272 1597 1516 2402 -136 -101 445 C ATOM 5941 CG2 ILE B 272 -46.077 -31.374 135.391 1.00 14.43 C ANISOU 5941 CG2 ILE B 272 1580 1450 2453 -150 -153 462 C ATOM 5942 CD1 ILE B 272 -47.619 -28.631 135.039 1.00 18.51 C ANISOU 5942 CD1 ILE B 272 2071 2018 2944 -147 -83 459 C ATOM 5943 N THR B 273 -43.117 -31.362 133.284 1.00 11.08 N ANISOU 5943 N THR B 273 1169 1044 1997 -110 -230 363 N ATOM 5944 CA THR B 273 -42.509 -32.517 132.603 1.00 10.13 C ANISOU 5944 CA THR B 273 1047 902 1901 -103 -270 342 C ATOM 5945 C THR B 273 -41.028 -32.680 132.975 1.00 14.06 C ANISOU 5945 C THR B 273 1564 1404 2374 -87 -285 330 C ATOM 5946 O THR B 273 -40.583 -33.800 133.239 1.00 14.14 O ANISOU 5946 O THR B 273 1581 1389 2401 -84 -310 334 O ATOM 5947 CB THR B 273 -42.708 -32.413 131.066 1.00 17.45 C ANISOU 5947 CB THR B 273 1955 1832 2842 -96 -288 308 C ATOM 5948 OG1 THR B 273 -44.044 -31.989 130.784 1.00 15.26 O ANISOU 5948 OG1 THR B 273 1659 1556 2582 -110 -273 320 O ATOM 5949 CG2 THR B 273 -42.415 -33.729 130.349 1.00 13.57 C ANISOU 5949 CG2 THR B 273 1463 1313 2382 -90 -330 289 C ATOM 5950 N TRP B 274 -40.267 -31.564 133.009 1.00 10.01 N ANISOU 5950 N TRP B 274 1058 923 1824 -77 -271 315 N ATOM 5951 CA TRP B 274 -38.827 -31.618 133.305 1.00 9.43 C ANISOU 5951 CA TRP B 274 998 856 1730 -63 -286 302 C ATOM 5952 C TRP B 274 -38.511 -31.390 134.803 1.00 13.35 C ANISOU 5952 C TRP B 274 1518 1355 2201 -67 -273 330 C ATOM 5953 O TRP B 274 -37.338 -31.397 135.187 1.00 13.92 O ANISOU 5953 O TRP B 274 1601 1431 2256 -56 -288 323 O ATOM 5954 CB TRP B 274 -38.048 -30.618 132.426 1.00 7.94 C ANISOU 5954 CB TRP B 274 801 696 1520 -50 -282 270 C ATOM 5955 CG TRP B 274 -38.128 -30.904 130.949 1.00 8.78 C ANISOU 5955 CG TRP B 274 891 802 1645 -40 -298 240 C ATOM 5956 CD1 TRP B 274 -38.508 -32.076 130.359 1.00 11.80 C ANISOU 5956 CD1 TRP B 274 1267 1157 2060 -39 -323 233 C ATOM 5957 CD2 TRP B 274 -37.664 -30.055 129.892 1.00 8.38 C ANISOU 5957 CD2 TRP B 274 829 776 1578 -29 -292 212 C ATOM 5958 NE1 TRP B 274 -38.390 -31.977 128.993 1.00 11.25 N ANISOU 5958 NE1 TRP B 274 1186 1096 1993 -27 -332 201 N ATOM 5959 CE2 TRP B 274 -37.871 -30.746 128.677 1.00 12.30 C ANISOU 5959 CE2 TRP B 274 1316 1262 2095 -20 -313 189 C ATOM 5960 CE3 TRP B 274 -37.108 -28.762 129.850 1.00 9.53 C ANISOU 5960 CE3 TRP B 274 976 952 1694 -26 -272 205 C ATOM 5961 CZ2 TRP B 274 -37.549 -30.188 127.433 1.00 11.49 C ANISOU 5961 CZ2 TRP B 274 1205 1180 1980 -7 -311 160 C ATOM 5962 CZ3 TRP B 274 -36.796 -28.209 128.617 1.00 10.98 C ANISOU 5962 CZ3 TRP B 274 1147 1154 1869 -15 -270 179 C ATOM 5963 CH2 TRP B 274 -37.011 -28.920 127.427 1.00 11.69 C ANISOU 5963 CH2 TRP B 274 1229 1235 1976 -5 -288 157 C ATOM 5964 N SER B 275 -39.564 -31.211 135.652 1.00 8.52 N ANISOU 5964 N SER B 275 913 739 1585 -82 -247 362 N ATOM 5965 CA SER B 275 -39.396 -31.020 137.113 1.00 8.31 C ANISOU 5965 CA SER B 275 914 715 1530 -85 -232 391 C ATOM 5966 C SER B 275 -38.397 -29.880 137.456 1.00 13.38 C ANISOU 5966 C SER B 275 1570 1384 2130 -76 -228 375 C ATOM 5967 O SER B 275 -37.560 -30.025 138.362 1.00 13.20 O ANISOU 5967 O SER B 275 1570 1360 2087 -71 -240 383 O ATOM 5968 CB SER B 275 -38.983 -32.326 137.789 1.00 10.91 C ANISOU 5968 CB SER B 275 1256 1016 1872 -85 -257 410 C ATOM 5969 OG SER B 275 -40.007 -33.299 137.671 1.00 18.85 O ANISOU 5969 OG SER B 275 2252 1995 2916 -97 -258 431 O ATOM 5970 N GLY B 276 -38.522 -28.762 136.748 1.00 8.83 N ANISOU 5970 N GLY B 276 982 830 1544 -74 -212 354 N ATOM 5971 CA GLY B 276 -37.706 -27.589 136.987 1.00 8.45 C ANISOU 5971 CA GLY B 276 944 805 1461 -68 -206 340 C ATOM 5972 C GLY B 276 -38.526 -26.411 137.454 1.00 12.56 C ANISOU 5972 C GLY B 276 1473 1341 1958 -75 -170 350 C ATOM 5973 O GLY B 276 -39.196 -25.759 136.651 1.00 12.90 O ANISOU 5973 O GLY B 276 1498 1393 2009 -77 -153 340 O ATOM 5974 N PRO B 277 -38.539 -26.132 138.780 1.00 9.44 N ANISOU 5974 N PRO B 277 1108 947 1533 -77 -157 370 N ATOM 5975 CA PRO B 277 -39.396 -25.041 139.287 1.00 9.58 C ANISOU 5975 CA PRO B 277 1136 977 1527 -80 -118 380 C ATOM 5976 C PRO B 277 -39.112 -23.686 138.643 1.00 13.25 C ANISOU 5976 C PRO B 277 1594 1462 1980 -76 -111 354 C ATOM 5977 O PRO B 277 -37.963 -23.255 138.584 1.00 13.15 O ANISOU 5977 O PRO B 277 1587 1458 1953 -71 -130 334 O ATOM 5978 CB PRO B 277 -39.095 -25.023 140.792 1.00 11.43 C ANISOU 5978 CB PRO B 277 1410 1209 1725 -78 -114 400 C ATOM 5979 CG PRO B 277 -38.575 -26.377 141.094 1.00 15.77 C ANISOU 5979 CG PRO B 277 1964 1740 2288 -78 -144 413 C ATOM 5980 CD PRO B 277 -37.837 -26.828 139.877 1.00 11.03 C ANISOU 5980 CD PRO B 277 1336 1137 1719 -74 -176 386 C ATOM 5981 N ILE B 278 -40.165 -23.025 138.144 1.00 10.55 N ANISOU 5981 N ILE B 278 1237 1127 1646 -79 -83 354 N ATOM 5982 CA ILE B 278 -40.082 -21.653 137.652 1.00 10.09 C ANISOU 5982 CA ILE B 278 1174 1085 1574 -76 -70 335 C ATOM 5983 C ILE B 278 -40.763 -20.751 138.668 1.00 15.56 C ANISOU 5983 C ILE B 278 1890 1782 2238 -76 -36 349 C ATOM 5984 O ILE B 278 -41.986 -20.804 138.824 1.00 15.27 O ANISOU 5984 O ILE B 278 1847 1743 2212 -78 -7 368 O ATOM 5985 CB ILE B 278 -40.691 -21.526 136.229 1.00 12.99 C ANISOU 5985 CB ILE B 278 1507 1456 1971 -77 -68 323 C ATOM 5986 CG1 ILE B 278 -39.919 -22.433 135.216 1.00 13.59 C ANISOU 5986 CG1 ILE B 278 1565 1528 2070 -74 -102 306 C ATOM 5987 CG2 ILE B 278 -40.698 -20.066 135.769 1.00 13.34 C ANISOU 5987 CG2 ILE B 278 1550 1517 2002 -74 -52 307 C ATOM 5988 CD1 ILE B 278 -40.544 -22.491 133.794 1.00 21.40 C ANISOU 5988 CD1 ILE B 278 2525 2519 3086 -74 -104 294 C ATOM 5989 N CYS B 279 -39.960 -20.062 139.479 1.00 13.35 N ANISOU 5989 N CYS B 279 1640 1509 1924 -72 -40 341 N ATOM 5990 CA CYS B 279 -40.406 -19.479 140.728 1.00 13.46 C ANISOU 5990 CA CYS B 279 1687 1524 1903 -68 -13 355 C ATOM 5991 C CYS B 279 -40.908 -18.082 140.633 1.00 13.84 C ANISOU 5991 C CYS B 279 1739 1581 1938 -64 14 345 C ATOM 5992 O CYS B 279 -40.509 -17.326 139.743 1.00 13.59 O ANISOU 5992 O CYS B 279 1691 1557 1916 -65 5 323 O ATOM 5993 CB CYS B 279 -39.324 -19.607 141.794 1.00 14.50 C ANISOU 5993 CB CYS B 279 1854 1653 2001 -66 -37 354 C ATOM 5994 SG CYS B 279 -38.867 -21.305 142.179 1.00 18.59 S ANISOU 5994 SG CYS B 279 2375 2156 2531 -68 -65 373 S HETATM 5995 N MSE B 280 -41.690 -17.678 141.639 1.00 7.24 N ANISOU 5995 N MSE B 280 928 746 1078 -59 48 360 N HETATM 5996 CA MSE B 280 -42.018 -16.285 141.865 1.00 5.87 C ANISOU 5996 CA MSE B 280 746 606 880 -40 64 313 C HETATM 5997 C MSE B 280 -40.779 -15.607 142.438 1.00 9.47 C ANISOU 5997 C MSE B 280 1258 1036 1304 -50 47 328 C HETATM 5998 O MSE B 280 -40.072 -16.215 143.240 1.00 8.56 O ANISOU 5998 O MSE B 280 1167 916 1169 -50 26 333 O HETATM 5999 CB MSE B 280 -43.199 -16.168 142.861 1.00 6.57 C ANISOU 5999 CB MSE B 280 877 666 953 -44 118 372 C HETATM 6000 CG MSE B 280 -43.571 -14.717 143.209 1.00 10.65 C ANISOU 6000 CG MSE B 280 1413 1187 1444 -33 146 359 C HETATM 6001 SE MSE B 280 -45.001 -14.593 144.546 0.75 15.54 SE ANISOU 6001 SE MSE B 280 2060 1808 2037 -19 208 388 SE HETATM 6002 CE MSE B 280 -44.118 -15.455 146.026 1.00 12.38 C ANISOU 6002 CE MSE B 280 1713 1404 1588 -18 189 401 C ATOM 6003 N SER B 281 -40.453 -14.399 141.957 1.00 6.95 N ANISOU 6003 N SER B 281 936 721 983 -49 44 305 N ATOM 6004 CA SER B 281 -39.279 -13.676 142.449 1.00 6.44 C ANISOU 6004 CA SER B 281 899 655 892 -49 17 285 C ATOM 6005 C SER B 281 -39.577 -13.012 143.780 1.00 9.94 C ANISOU 6005 C SER B 281 1390 1094 1291 -39 37 286 C ATOM 6006 O SER B 281 -40.744 -12.753 144.092 1.00 9.37 O ANISOU 6006 O SER B 281 1325 1023 1212 -30 78 298 O ATOM 6007 CB SER B 281 -38.834 -12.631 141.436 1.00 8.36 C ANISOU 6007 CB SER B 281 1122 901 1153 -53 8 263 C ATOM 6008 OG SER B 281 -39.827 -11.633 141.263 1.00 12.26 O ANISOU 6008 OG SER B 281 1617 1396 1647 -46 42 261 O ATOM 6009 N LYS B 282 -38.525 -12.704 144.563 1.00 7.32 N ANISOU 6009 N LYS B 282 1093 759 929 -39 7 272 N ATOM 6010 CA LYS B 282 -38.690 -11.998 145.837 1.00 8.10 C ANISOU 6010 CA LYS B 282 1243 853 979 -28 20 268 C ATOM 6011 C LYS B 282 -39.261 -10.601 145.594 1.00 10.95 C ANISOU 6011 C LYS B 282 1609 1214 1339 -21 46 253 C ATOM 6012 O LYS B 282 -40.107 -10.136 146.361 1.00 10.07 O ANISOU 6012 O LYS B 282 1527 1101 1199 -8 81 257 O ATOM 6013 CB LYS B 282 -37.340 -11.911 146.591 1.00 11.15 C ANISOU 6013 CB LYS B 282 1663 1235 1339 -31 -27 254 C ATOM 6014 CG LYS B 282 -37.450 -11.288 147.992 1.00 27.96 C ANISOU 6014 CG LYS B 282 3854 3359 3412 -18 -20 248 C ATOM 6015 CD LYS B 282 -38.249 -12.176 148.952 1.00 39.65 C ANISOU 6015 CD LYS B 282 5360 4842 4862 -7 9 277 C ATOM 6016 CE LYS B 282 -38.362 -11.567 150.324 1.00 54.04 C ANISOU 6016 CE LYS B 282 7247 6661 6624 8 19 271 C ATOM 6017 NZ LYS B 282 -39.114 -12.448 151.254 1.00 66.42 N ANISOU 6017 NZ LYS B 282 8841 8233 8162 19 51 302 N ATOM 6018 N SER B 283 -38.853 -9.962 144.474 1.00 8.10 N ANISOU 6018 N SER B 283 1216 853 1010 -30 32 236 N ATOM 6019 CA SER B 283 -39.367 -8.648 144.078 1.00 7.75 C ANISOU 6019 CA SER B 283 1170 805 971 -25 54 223 C ATOM 6020 C SER B 283 -40.886 -8.676 143.911 1.00 12.32 C ANISOU 6020 C SER B 283 1735 1388 1559 -14 104 240 C ATOM 6021 O SER B 283 -41.575 -7.814 144.446 1.00 12.46 O ANISOU 6021 O SER B 283 1777 1400 1556 0 134 235 O ATOM 6022 CB SER B 283 -38.710 -8.189 142.783 1.00 8.82 C ANISOU 6022 CB SER B 283 1267 940 1142 -37 31 209 C ATOM 6023 OG SER B 283 -37.306 -8.087 142.931 1.00 13.62 O ANISOU 6023 OG SER B 283 1884 1545 1747 -48 -13 194 O ATOM 6024 N VAL B 284 -41.415 -9.699 143.192 1.00 10.08 N ANISOU 6024 N VAL B 284 1411 1111 1307 -19 112 260 N ATOM 6025 CA VAL B 284 -42.860 -9.839 142.974 1.00 10.00 C ANISOU 6025 CA VAL B 284 1381 1104 1314 -11 156 279 C ATOM 6026 C VAL B 284 -43.600 -10.122 144.294 1.00 14.47 C ANISOU 6026 C VAL B 284 1982 1670 1847 2 190 296 C ATOM 6027 O VAL B 284 -44.661 -9.543 144.535 1.00 15.66 O ANISOU 6027 O VAL B 284 2135 1821 1994 16 232 302 O ATOM 6028 CB VAL B 284 -43.186 -10.898 141.873 1.00 13.35 C ANISOU 6028 CB VAL B 284 1756 1534 1782 -21 150 294 C ATOM 6029 CG1 VAL B 284 -44.683 -11.207 141.829 1.00 13.15 C ANISOU 6029 CG1 VAL B 284 1711 1511 1776 -15 191 317 C ATOM 6030 CG2 VAL B 284 -42.693 -10.430 140.508 1.00 12.43 C ANISOU 6030 CG2 VAL B 284 1608 1420 1696 -29 127 277 C ATOM 6031 N GLU B 285 -42.998 -10.945 145.187 1.00 9.80 N ANISOU 6031 N GLU B 285 1418 1078 1228 0 173 304 N ATOM 6032 CA GLU B 285 -43.583 -11.201 146.506 1.00 9.33 C ANISOU 6032 CA GLU B 285 1397 1018 1129 13 205 322 C ATOM 6033 C GLU B 285 -43.762 -9.884 147.269 1.00 14.05 C ANISOU 6033 C GLU B 285 2038 1613 1688 30 226 303 C ATOM 6034 O GLU B 285 -44.821 -9.647 147.841 1.00 13.79 O ANISOU 6034 O GLU B 285 2017 1582 1641 46 274 315 O ATOM 6035 CB GLU B 285 -42.715 -12.176 147.318 1.00 10.46 C ANISOU 6035 CB GLU B 285 1568 1160 1245 8 174 330 C ATOM 6036 CG GLU B 285 -43.374 -12.620 148.622 1.00 18.62 C ANISOU 6036 CG GLU B 285 2640 2195 2238 21 209 355 C ATOM 6037 CD GLU B 285 -42.481 -13.393 149.575 1.00 29.94 C ANISOU 6037 CD GLU B 285 4112 3627 3636 19 178 362 C ATOM 6038 OE1 GLU B 285 -41.311 -13.653 149.218 1.00 15.17 O ANISOU 6038 OE1 GLU B 285 2235 1752 1775 7 126 348 O ATOM 6039 OE2 GLU B 285 -42.942 -13.705 150.696 1.00 24.84 O ANISOU 6039 OE2 GLU B 285 3504 2982 2951 30 206 383 O ATOM 6040 N LYS B 286 -42.748 -8.987 147.197 1.00 11.38 N ANISOU 6040 N LYS B 286 1718 1268 1337 27 190 272 N ATOM 6041 CA LYS B 286 -42.815 -7.669 147.835 1.00 11.49 C ANISOU 6041 CA LYS B 286 1774 1274 1317 42 203 249 C ATOM 6042 C LYS B 286 -43.934 -6.812 147.222 1.00 14.87 C ANISOU 6042 C LYS B 286 2178 1702 1771 53 244 248 C ATOM 6043 O LYS B 286 -44.559 -6.023 147.928 1.00 13.50 O ANISOU 6043 O LYS B 286 2036 1523 1569 73 278 242 O ATOM 6044 CB LYS B 286 -41.461 -6.939 147.719 1.00 13.38 C ANISOU 6044 CB LYS B 286 2029 1504 1550 32 150 218 C ATOM 6045 CG LYS B 286 -40.346 -7.581 148.532 1.00 19.40 C ANISOU 6045 CG LYS B 286 2825 2265 2282 26 108 216 C ATOM 6046 CD LYS B 286 -39.046 -6.802 148.397 1.00 22.23 C ANISOU 6046 CD LYS B 286 3194 2613 2641 14 56 186 C ATOM 6047 CE LYS B 286 -37.937 -7.397 149.224 1.00 19.71 C ANISOU 6047 CE LYS B 286 2906 2292 2293 9 11 184 C ATOM 6048 NZ LYS B 286 -36.679 -6.619 149.091 1.00 19.97 N ANISOU 6048 NZ LYS B 286 2944 2313 2331 -3 -41 156 N ATOM 6049 N LEU B 287 -44.199 -6.989 145.901 1.00 11.79 N ANISOU 6049 N LEU B 287 1732 1315 1433 42 241 255 N ATOM 6050 CA LEU B 287 -45.224 -6.219 145.190 1.00 11.51 C ANISOU 6050 CA LEU B 287 1668 1278 1426 51 274 255 C ATOM 6051 C LEU B 287 -46.651 -6.729 145.477 1.00 15.95 C ANISOU 6051 C LEU B 287 2216 1849 1997 64 327 284 C ATOM 6052 O LEU B 287 -47.598 -5.947 145.410 1.00 16.51 O ANISOU 6052 O LEU B 287 2280 1917 2076 80 364 283 O ATOM 6053 CB LEU B 287 -44.959 -6.239 143.668 1.00 11.15 C ANISOU 6053 CB LEU B 287 1572 1235 1430 34 249 253 C ATOM 6054 CG LEU B 287 -43.663 -5.565 143.193 1.00 15.53 C ANISOU 6054 CG LEU B 287 2133 1783 1986 22 204 227 C ATOM 6055 CD1 LEU B 287 -43.403 -5.866 141.732 1.00 15.51 C ANISOU 6055 CD1 LEU B 287 2079 1785 2027 6 182 230 C ATOM 6056 CD2 LEU B 287 -43.707 -4.067 143.422 1.00 16.16 C ANISOU 6056 CD2 LEU B 287 2238 1849 2051 33 212 205 C ATOM 6057 N VAL B 288 -46.813 -8.059 145.704 1.00 12.22 N ANISOU 6057 N VAL B 288 1731 1384 1529 56 330 310 N ATOM 6058 CA VAL B 288 -48.158 -8.666 145.865 1.00 12.12 C ANISOU 6058 CA VAL B 288 1694 1377 1534 63 378 342 C ATOM 6059 C VAL B 288 -48.575 -8.836 147.347 1.00 15.50 C ANISOU 6059 C VAL B 288 2167 1807 1914 81 416 356 C ATOM 6060 O VAL B 288 -49.757 -9.062 147.631 1.00 15.02 O ANISOU 6060 O VAL B 288 2091 1751 1863 92 466 381 O ATOM 6061 CB VAL B 288 -48.301 -10.002 145.068 1.00 15.31 C ANISOU 6061 CB VAL B 288 2050 1785 1982 44 362 365 C ATOM 6062 CG1 VAL B 288 -48.104 -9.771 143.571 1.00 14.32 C ANISOU 6062 CG1 VAL B 288 1880 1658 1901 31 332 352 C ATOM 6063 CG2 VAL B 288 -47.334 -11.065 145.590 1.00 14.88 C ANISOU 6063 CG2 VAL B 288 2017 1730 1906 31 329 371 C ATOM 6064 N THR B 289 -47.604 -8.739 148.281 1.00 11.28 N ANISOU 6064 N THR B 289 1688 1270 1328 83 394 341 N ATOM 6065 CA THR B 289 -47.872 -8.902 149.715 1.00 11.24 C ANISOU 6065 CA THR B 289 1734 1269 1269 101 426 353 C ATOM 6066 C THR B 289 -48.677 -7.730 150.280 1.00 14.64 C ANISOU 6066 C THR B 289 2190 1697 1674 129 474 342 C ATOM 6067 O THR B 289 -48.412 -6.578 149.941 1.00 13.10 O ANISOU 6067 O THR B 289 2004 1494 1480 135 462 311 O ATOM 6068 CB THR B 289 -46.543 -9.109 150.488 1.00 18.16 C ANISOU 6068 CB THR B 289 2662 2141 2097 96 380 338 C ATOM 6069 OG1 THR B 289 -45.948 -10.329 150.060 1.00 19.12 O ANISOU 6069 OG1 THR B 289 2757 2264 2243 73 343 354 O ATOM 6070 CG2 THR B 289 -46.742 -9.134 152.010 1.00 16.61 C ANISOU 6070 CG2 THR B 289 2529 1948 1836 116 409 347 C ATOM 6071 N ASN B 290 -49.678 -8.039 151.149 1.00 11.63 N ANISOU 6071 N ASN B 290 1823 1324 1273 147 532 369 N ATOM 6072 CA ASN B 290 -50.452 -7.046 151.919 1.00 11.41 C ANISOU 6072 CA ASN B 290 1828 1296 1211 179 585 360 C ATOM 6073 C ASN B 290 -51.407 -6.194 151.062 1.00 15.43 C ANISOU 6073 C ASN B 290 2292 1802 1767 189 614 355 C ATOM 6074 O ASN B 290 -52.544 -5.951 151.476 1.00 16.34 O ANISOU 6074 O ASN B 290 2403 1923 1883 211 675 370 O ATOM 6075 CB ASN B 290 -49.525 -6.153 152.764 1.00 9.46 C ANISOU 6075 CB ASN B 290 1654 1040 901 192 560 323 C ATOM 6076 CG ASN B 290 -50.244 -5.419 153.869 1.00 30.53 C ANISOU 6076 CG ASN B 290 4371 3709 3518 228 616 317 C ATOM 6077 OD1 ASN B 290 -50.956 -6.016 154.680 1.00 25.97 O ANISOU 6077 OD1 ASN B 290 3807 3143 2916 242 665 347 O ATOM 6078 ND2 ASN B 290 -49.989 -4.132 153.988 1.00 23.46 N ANISOU 6078 ND2 ASN B 290 3509 2801 2602 244 607 278 N ATOM 6079 N ILE B 291 -50.928 -5.693 149.909 1.00 10.95 N ANISOU 6079 N ILE B 291 1695 1227 1240 173 572 333 N ATOM 6080 CA ILE B 291 -51.719 -4.802 149.036 1.00 10.22 C ANISOU 6080 CA ILE B 291 1563 1130 1191 183 592 326 C ATOM 6081 C ILE B 291 -53.127 -5.371 148.746 1.00 15.43 C ANISOU 6081 C ILE B 291 2169 1799 1896 188 642 363 C ATOM 6082 O ILE B 291 -53.262 -6.540 148.390 1.00 15.82 O ANISOU 6082 O ILE B 291 2182 1856 1974 168 634 391 O ATOM 6083 CB ILE B 291 -50.933 -4.450 147.721 1.00 11.81 C ANISOU 6083 CB ILE B 291 1734 1323 1431 160 535 306 C ATOM 6084 CG1 ILE B 291 -51.689 -3.373 146.882 1.00 11.46 C ANISOU 6084 CG1 ILE B 291 1658 1272 1425 173 552 296 C ATOM 6085 CG2 ILE B 291 -50.623 -5.729 146.886 1.00 10.45 C ANISOU 6085 CG2 ILE B 291 1515 1158 1296 131 502 326 C ATOM 6086 CD1 ILE B 291 -50.909 -2.851 145.648 1.00 15.67 C ANISOU 6086 CD1 ILE B 291 2169 1796 1989 154 501 276 C ATOM 6087 N GLY B 292 -54.153 -4.551 148.969 1.00 12.54 N ANISOU 6087 N GLY B 292 1799 1433 1534 215 693 363 N ATOM 6088 CA GLY B 292 -55.537 -4.945 148.726 1.00 12.71 C ANISOU 6088 CA GLY B 292 1766 1461 1601 222 743 398 C ATOM 6089 C GLY B 292 -56.299 -5.321 149.982 1.00 17.74 C ANISOU 6089 C GLY B 292 2426 2109 2205 244 807 424 C ATOM 6090 O GLY B 292 -57.531 -5.345 149.978 1.00 18.33 O ANISOU 6090 O GLY B 292 2463 2189 2311 258 861 449 O ATOM 6091 N GLY B 293 -55.565 -5.672 151.037 1.00 14.76 N ANISOU 6091 N GLY B 293 2108 1734 1765 245 802 420 N ATOM 6092 CA GLY B 293 -56.149 -5.990 152.342 1.00 15.03 C ANISOU 6092 CA GLY B 293 2178 1779 1755 267 862 443 C ATOM 6093 C GLY B 293 -56.881 -7.323 152.411 1.00 18.39 C ANISOU 6093 C GLY B 293 2559 2215 2211 253 892 495 C ATOM 6094 O GLY B 293 -57.406 -7.686 153.468 1.00 17.88 O ANISOU 6094 O GLY B 293 2520 2161 2113 270 946 521 O ATOM 6095 N VAL B 294 -56.932 -8.066 151.285 1.00 14.78 N ANISOU 6095 N VAL B 294 2040 1757 1820 223 858 510 N ATOM 6096 CA VAL B 294 -57.630 -9.363 151.252 1.00 15.14 C ANISOU 6096 CA VAL B 294 2040 1809 1905 206 880 558 C ATOM 6097 C VAL B 294 -56.779 -10.449 151.923 1.00 19.56 C ANISOU 6097 C VAL B 294 2638 2370 2425 188 855 573 C ATOM 6098 O VAL B 294 -55.637 -10.677 151.519 1.00 18.90 O ANISOU 6098 O VAL B 294 2568 2280 2334 169 790 551 O ATOM 6099 CB VAL B 294 -58.053 -9.767 149.804 1.00 18.85 C ANISOU 6099 CB VAL B 294 2430 2273 2458 181 850 568 C ATOM 6100 CG1 VAL B 294 -58.836 -11.082 149.809 1.00 18.82 C ANISOU 6100 CG1 VAL B 294 2379 2272 2498 163 873 618 C ATOM 6101 CG2 VAL B 294 -58.870 -8.656 149.143 1.00 18.98 C ANISOU 6101 CG2 VAL B 294 2412 2287 2512 199 871 554 C ATOM 6102 N ALA B 295 -57.331 -11.105 152.966 1.00 17.06 N ANISOU 6102 N ALA B 295 2336 2061 2083 197 907 611 N ATOM 6103 CA ALA B 295 -56.615 -12.144 153.720 1.00 17.03 C ANISOU 6103 CA ALA B 295 2373 2059 2040 184 889 630 C ATOM 6104 C ALA B 295 -56.212 -13.332 152.826 1.00 20.90 C ANISOU 6104 C ALA B 295 2818 2541 2584 146 834 645 C ATOM 6105 O ALA B 295 -56.850 -13.578 151.796 1.00 21.03 O ANISOU 6105 O ALA B 295 2766 2553 2671 131 830 656 O ATOM 6106 CB ALA B 295 -57.467 -12.629 154.879 1.00 18.50 C ANISOU 6106 CB ALA B 295 2575 2256 2199 200 961 674 C ATOM 6107 N TRP B 296 -55.146 -14.069 153.226 1.00 16.26 N ANISOU 6107 N TRP B 296 2268 1949 1961 132 791 645 N ATOM 6108 CA TRP B 296 -54.664 -15.243 152.481 1.00 14.85 C ANISOU 6108 CA TRP B 296 2055 1761 1827 99 739 658 C ATOM 6109 C TRP B 296 -55.808 -16.268 152.272 1.00 19.87 C ANISOU 6109 C TRP B 296 2632 2394 2522 85 774 709 C ATOM 6110 O TRP B 296 -56.522 -16.598 153.220 1.00 19.95 O ANISOU 6110 O TRP B 296 2655 2411 2515 95 832 746 O ATOM 6111 CB TRP B 296 -53.471 -15.895 153.219 1.00 12.74 C ANISOU 6111 CB TRP B 296 1844 1490 1506 93 699 658 C ATOM 6112 CG TRP B 296 -52.940 -17.124 152.548 1.00 12.71 C ANISOU 6112 CG TRP B 296 1810 1476 1545 62 647 670 C ATOM 6113 CD1 TRP B 296 -53.276 -18.418 152.818 1.00 15.70 C ANISOU 6113 CD1 TRP B 296 2172 1848 1944 47 657 715 C ATOM 6114 CD2 TRP B 296 -51.984 -17.171 151.484 1.00 11.47 C ANISOU 6114 CD2 TRP B 296 1633 1310 1415 45 578 638 C ATOM 6115 NE1 TRP B 296 -52.599 -19.268 151.978 1.00 14.48 N ANISOU 6115 NE1 TRP B 296 1992 1681 1830 22 596 710 N ATOM 6116 CE2 TRP B 296 -51.783 -18.530 151.160 1.00 15.05 C ANISOU 6116 CE2 TRP B 296 2061 1752 1904 21 549 663 C ATOM 6117 CE3 TRP B 296 -51.251 -16.196 150.790 1.00 11.94 C ANISOU 6117 CE3 TRP B 296 1695 1370 1472 47 540 591 C ATOM 6118 CZ2 TRP B 296 -50.894 -18.936 150.163 1.00 13.75 C ANISOU 6118 CZ2 TRP B 296 1875 1579 1771 3 484 640 C ATOM 6119 CZ3 TRP B 296 -50.384 -16.600 149.792 1.00 12.63 C ANISOU 6119 CZ3 TRP B 296 1759 1449 1591 28 478 571 C ATOM 6120 CH2 TRP B 296 -50.217 -17.955 149.482 1.00 13.20 C ANISOU 6120 CH2 TRP B 296 1807 1512 1697 7 452 595 C ATOM 6121 N PRO B 297 -56.041 -16.725 151.010 1.00 16.77 N ANISOU 6121 N PRO B 297 2175 1992 2204 61 742 710 N ATOM 6122 CA PRO B 297 -57.181 -17.632 150.763 1.00 17.04 C ANISOU 6122 CA PRO B 297 2151 2022 2302 46 772 756 C ATOM 6123 C PRO B 297 -56.954 -19.044 151.306 1.00 23.19 C ANISOU 6123 C PRO B 297 2939 2792 3079 27 764 795 C ATOM 6124 O PRO B 297 -55.814 -19.490 151.414 1.00 23.55 O ANISOU 6124 O PRO B 297 3020 2832 3095 18 715 781 O ATOM 6125 CB PRO B 297 -57.312 -17.624 149.241 1.00 17.88 C ANISOU 6125 CB PRO B 297 2195 2119 2478 28 729 737 C ATOM 6126 CG PRO B 297 -55.954 -17.308 148.748 1.00 21.30 C ANISOU 6126 CG PRO B 297 2659 2551 2884 24 664 692 C ATOM 6127 CD PRO B 297 -55.330 -16.388 149.758 1.00 17.21 C ANISOU 6127 CD PRO B 297 2209 2041 2287 49 679 670 C ATOM 6128 N GLN B 298 -58.047 -19.757 151.624 1.00 20.51 N ANISOU 6128 N GLN B 298 2565 2451 2777 20 813 845 N ATOM 6129 CA GLN B 298 -57.963 -21.118 152.154 1.00 20.65 C ANISOU 6129 CA GLN B 298 2589 2458 2799 1 811 888 C ATOM 6130 C GLN B 298 -57.792 -22.153 151.026 1.00 24.77 C ANISOU 6130 C GLN B 298 3060 2959 3392 -32 751 891 C ATOM 6131 O GLN B 298 -58.169 -21.896 149.882 1.00 24.68 O ANISOU 6131 O GLN B 298 2997 2943 3437 -40 730 873 O ATOM 6132 CB GLN B 298 -59.206 -21.445 153.000 1.00 22.76 C ANISOU 6132 CB GLN B 298 2840 2731 3077 7 890 945 C ATOM 6133 N GLY B 299 -57.210 -23.300 151.365 1.00 21.25 N ANISOU 6133 N GLY B 299 2634 2500 2941 -48 723 913 N ATOM 6134 CA GLY B 299 -57.053 -24.415 150.436 1.00 20.76 C ANISOU 6134 CA GLY B 299 2531 2416 2944 -78 669 918 C ATOM 6135 C GLY B 299 -56.010 -24.195 149.358 1.00 24.45 C ANISOU 6135 C GLY B 299 2996 2877 3416 -83 597 865 C ATOM 6136 O GLY B 299 -56.126 -24.754 148.262 1.00 24.18 O ANISOU 6136 O GLY B 299 2915 2828 3443 -103 557 859 O ATOM 6137 N VAL B 300 -54.958 -23.405 149.661 1.00 20.28 N ANISOU 6137 N VAL B 300 2521 2361 2823 -66 577 827 N ATOM 6138 CA VAL B 300 -53.871 -23.190 148.701 1.00 18.85 C ANISOU 6138 CA VAL B 300 2341 2177 2644 -70 511 779 C ATOM 6139 C VAL B 300 -52.875 -24.344 148.780 1.00 22.26 C ANISOU 6139 C VAL B 300 2793 2593 3073 -84 460 783 C ATOM 6140 O VAL B 300 -52.295 -24.586 149.839 1.00 22.26 O ANISOU 6140 O VAL B 300 2843 2594 3019 -77 463 796 O ATOM 6141 CB VAL B 300 -53.180 -21.807 148.890 1.00 22.33 C ANISOU 6141 CB VAL B 300 2823 2635 3026 -47 508 735 C ATOM 6142 CG1 VAL B 300 -52.020 -21.635 147.903 1.00 21.60 C ANISOU 6142 CG1 VAL B 300 2729 2540 2938 -53 441 690 C ATOM 6143 CG2 VAL B 300 -54.187 -20.669 148.742 1.00 22.28 C ANISOU 6143 CG2 VAL B 300 2796 2643 3028 -32 557 729 C ATOM 6144 N VAL B 301 -52.772 -25.134 147.701 1.00 17.81 N ANISOU 6144 N VAL B 301 2188 2012 2568 -104 415 777 N ATOM 6145 CA VAL B 301 -51.901 -26.313 147.680 1.00 17.24 C ANISOU 6145 CA VAL B 301 2128 1921 2501 -117 366 782 C ATOM 6146 C VAL B 301 -51.105 -26.369 146.383 1.00 19.59 C ANISOU 6146 C VAL B 301 2405 2212 2826 -123 304 738 C ATOM 6147 O VAL B 301 -51.554 -25.841 145.359 1.00 19.01 O ANISOU 6147 O VAL B 301 2294 2143 2787 -125 300 717 O ATOM 6148 CB VAL B 301 -52.715 -27.642 147.899 1.00 21.30 C ANISOU 6148 CB VAL B 301 2615 2412 3064 -137 379 834 C ATOM 6149 CG1 VAL B 301 -53.538 -27.584 149.182 1.00 21.43 C ANISOU 6149 CG1 VAL B 301 2652 2438 3054 -130 447 881 C ATOM 6150 CG2 VAL B 301 -53.608 -27.947 146.695 1.00 21.17 C ANISOU 6150 CG2 VAL B 301 2534 2384 3127 -154 370 834 C ATOM 6151 N ASN B 302 -49.947 -27.047 146.400 1.00 15.01 N ANISOU 6151 N ASN B 302 1849 1622 2234 -126 256 727 N ATOM 6152 CA ASN B 302 -49.224 -27.332 145.168 1.00 14.23 C ANISOU 6152 CA ASN B 302 1727 1514 2166 -132 199 691 C ATOM 6153 C ASN B 302 -49.922 -28.492 144.469 1.00 17.15 C ANISOU 6153 C ASN B 302 2053 1859 2604 -151 185 711 C ATOM 6154 O ASN B 302 -50.078 -29.552 145.060 1.00 17.19 O ANISOU 6154 O ASN B 302 2064 1845 2622 -162 186 747 O ATOM 6155 CB ASN B 302 -47.753 -27.678 145.462 1.00 14.73 C ANISOU 6155 CB ASN B 302 1829 1574 2195 -126 155 673 C ATOM 6156 CG ASN B 302 -46.935 -27.933 144.219 1.00 25.96 C ANISOU 6156 CG ASN B 302 3229 2990 3646 -129 101 635 C ATOM 6157 OD1 ASN B 302 -47.046 -28.980 143.577 1.00 14.87 O ANISOU 6157 OD1 ASN B 302 1799 1563 2288 -140 74 640 O ATOM 6158 ND2 ASN B 302 -46.084 -26.986 143.865 1.00 18.69 N ANISOU 6158 ND2 ASN B 302 2320 2086 2697 -117 84 596 N ATOM 6159 N GLN B 303 -50.449 -28.253 143.261 1.00 13.40 N ANISOU 6159 N GLN B 303 1535 1384 2174 -157 174 691 N ATOM 6160 CA GLN B 303 -51.276 -29.251 142.562 1.00 13.46 C ANISOU 6160 CA GLN B 303 1498 1366 2249 -176 161 709 C ATOM 6161 C GLN B 303 -50.444 -30.346 141.845 1.00 18.85 C ANISOU 6161 C GLN B 303 2178 2026 2959 -184 100 691 C ATOM 6162 O GLN B 303 -51.022 -31.276 141.269 1.00 19.31 O ANISOU 6162 O GLN B 303 2205 2060 3074 -200 82 702 O ATOM 6163 CB GLN B 303 -52.244 -28.566 141.583 1.00 14.20 C ANISOU 6163 CB GLN B 303 1548 1469 2381 -178 172 696 C ATOM 6164 CG GLN B 303 -53.227 -27.609 142.269 1.00 25.57 C ANISOU 6164 CG GLN B 303 2983 2927 3805 -171 234 718 C ATOM 6165 CD GLN B 303 -54.190 -26.993 141.284 1.00 41.53 C ANISOU 6165 CD GLN B 303 4958 4954 5868 -173 240 707 C ATOM 6166 OE1 GLN B 303 -55.059 -27.667 140.722 1.00 36.92 O ANISOU 6166 OE1 GLN B 303 4331 4352 5345 -189 232 724 O ATOM 6167 NE2 GLN B 303 -54.109 -25.685 141.119 1.00 33.53 N ANISOU 6167 NE2 GLN B 303 3952 3964 4824 -156 256 681 N ATOM 6168 N THR B 304 -49.096 -30.256 141.911 1.00 15.17 N ANISOU 6168 N THR B 304 1745 1566 2453 -172 70 663 N ATOM 6169 CA THR B 304 -48.222 -31.277 141.307 1.00 14.59 C ANISOU 6169 CA THR B 304 1672 1471 2400 -175 15 645 C ATOM 6170 C THR B 304 -47.832 -32.343 142.349 1.00 19.60 C ANISOU 6170 C THR B 304 2334 2085 3027 -179 9 679 C ATOM 6171 O THR B 304 -47.915 -33.544 142.068 1.00 19.73 O ANISOU 6171 O THR B 304 2338 2072 3087 -191 -19 691 O ATOM 6172 CB THR B 304 -46.983 -30.617 140.661 1.00 19.21 C ANISOU 6172 CB THR B 304 2270 2074 2956 -159 -16 596 C ATOM 6173 OG1 THR B 304 -47.415 -29.619 139.744 1.00 15.15 O ANISOU 6173 OG1 THR B 304 1731 1577 2447 -155 -7 570 O ATOM 6174 CG2 THR B 304 -46.087 -31.630 139.941 1.00 17.76 C ANISOU 6174 CG2 THR B 304 2084 1870 2796 -158 -70 574 C ATOM 6175 N SER B 305 -47.435 -31.904 143.554 1.00 16.22 N ANISOU 6175 N SER B 305 1947 1672 2545 -169 33 694 N ATOM 6176 CA SER B 305 -47.020 -32.819 144.624 1.00 16.52 C ANISOU 6176 CA SER B 305 2017 1693 2566 -171 27 728 C ATOM 6177 C SER B 305 -48.161 -33.098 145.609 1.00 21.06 C ANISOU 6177 C SER B 305 2594 2263 3146 -181 78 783 C ATOM 6178 O SER B 305 -48.103 -34.074 146.363 1.00 21.50 O ANISOU 6178 O SER B 305 2668 2298 3204 -188 75 820 O ATOM 6179 CB SER B 305 -45.815 -32.255 145.369 1.00 19.92 C ANISOU 6179 CB SER B 305 2494 2142 2933 -153 17 712 C ATOM 6180 OG SER B 305 -46.094 -30.968 145.898 1.00 29.27 O ANISOU 6180 OG SER B 305 3695 3355 4071 -143 58 708 O ATOM 6181 N GLY B 306 -49.170 -32.222 145.616 1.00 16.81 N ANISOU 6181 N GLY B 306 2038 1743 2607 -181 125 789 N ATOM 6182 CA GLY B 306 -50.293 -32.328 146.541 1.00 16.25 C ANISOU 6182 CA GLY B 306 1966 1672 2538 -188 181 841 C ATOM 6183 C GLY B 306 -49.991 -31.731 147.903 1.00 18.87 C ANISOU 6183 C GLY B 306 2350 2024 2796 -172 217 857 C ATOM 6184 O GLY B 306 -50.827 -31.786 148.808 1.00 18.21 O ANISOU 6184 O GLY B 306 2274 1944 2703 -174 268 901 O ATOM 6185 N VAL B 307 -48.783 -31.140 148.058 1.00 15.34 N ANISOU 6185 N VAL B 307 1940 1592 2296 -155 190 821 N ATOM 6186 CA VAL B 307 -48.355 -30.546 149.328 1.00 15.61 C ANISOU 6186 CA VAL B 307 2030 1645 2256 -138 214 830 C ATOM 6187 C VAL B 307 -49.081 -29.218 149.580 1.00 19.97 C ANISOU 6187 C VAL B 307 2584 2224 2779 -126 267 823 C ATOM 6188 O VAL B 307 -49.022 -28.307 148.742 1.00 19.41 O ANISOU 6188 O VAL B 307 2493 2166 2715 -121 260 783 O ATOM 6189 CB VAL B 307 -46.802 -30.379 149.394 1.00 19.42 C ANISOU 6189 CB VAL B 307 2549 2132 2698 -126 161 794 C ATOM 6190 CG1 VAL B 307 -46.377 -29.701 150.698 1.00 19.45 C ANISOU 6190 CG1 VAL B 307 2613 2154 2623 -108 181 800 C ATOM 6191 CG2 VAL B 307 -46.099 -31.728 149.230 1.00 19.30 C ANISOU 6191 CG2 VAL B 307 2533 2088 2711 -135 111 803 C ATOM 6192 N ALA B 308 -49.789 -29.119 150.724 1.00 16.67 N ANISOU 6192 N ALA B 308 2190 1814 2328 -120 323 863 N ATOM 6193 CA ALA B 308 -50.517 -27.904 151.096 1.00 16.49 C ANISOU 6193 CA ALA B 308 2173 1815 2275 -105 379 860 C ATOM 6194 C ALA B 308 -49.551 -26.787 151.500 1.00 19.79 C ANISOU 6194 C ALA B 308 2641 2255 2625 -84 366 819 C ATOM 6195 O ALA B 308 -48.405 -27.066 151.869 1.00 19.08 O ANISOU 6195 O ALA B 308 2588 2160 2500 -80 324 808 O ATOM 6196 CB ALA B 308 -51.478 -28.202 152.236 1.00 17.94 C ANISOU 6196 CB ALA B 308 2372 2001 2442 -103 443 915 C ATOM 6197 N VAL B 309 -50.004 -25.516 151.415 1.00 15.67 N ANISOU 6197 N VAL B 309 2117 1752 2085 -70 400 797 N ATOM 6198 CA VAL B 309 -49.168 -24.373 151.793 1.00 14.93 C ANISOU 6198 CA VAL B 309 2069 1675 1929 -50 389 758 C ATOM 6199 C VAL B 309 -48.742 -24.467 153.269 1.00 18.82 C ANISOU 6199 C VAL B 309 2630 2173 2348 -36 401 778 C ATOM 6200 O VAL B 309 -49.559 -24.803 154.131 1.00 18.87 O ANISOU 6200 O VAL B 309 2649 2181 2339 -32 453 821 O ATOM 6201 CB VAL B 309 -49.853 -22.995 151.462 1.00 18.21 C ANISOU 6201 CB VAL B 309 2470 2107 2342 -37 426 734 C ATOM 6202 CG1 VAL B 309 -51.076 -22.752 152.351 1.00 18.49 C ANISOU 6202 CG1 VAL B 309 2512 2152 2360 -25 502 770 C ATOM 6203 CG2 VAL B 309 -48.853 -21.842 151.582 1.00 17.71 C ANISOU 6203 CG2 VAL B 309 2447 2056 2228 -21 401 687 C ATOM 6204 N SER B 310 -47.449 -24.256 153.539 1.00 14.86 N ANISOU 6204 N SER B 310 2170 1673 1805 -29 353 749 N ATOM 6205 CA SER B 310 -46.926 -24.261 154.897 1.00 14.81 C ANISOU 6205 CA SER B 310 2232 1671 1724 -15 355 762 C ATOM 6206 C SER B 310 -47.331 -22.960 155.613 1.00 19.39 C ANISOU 6206 C SER B 310 2850 2270 2246 8 401 748 C ATOM 6207 O SER B 310 -48.107 -22.173 155.062 1.00 18.77 O ANISOU 6207 O SER B 310 2740 2200 2192 12 435 734 O ATOM 6208 CB SER B 310 -45.406 -24.389 154.873 1.00 16.74 C ANISOU 6208 CB SER B 310 2503 1909 1948 -15 283 733 C ATOM 6209 OG SER B 310 -44.809 -23.244 154.287 1.00 21.86 O ANISOU 6209 OG SER B 310 3148 2567 2592 -9 258 681 O ATOM 6210 N SER B 311 -46.787 -22.718 156.833 1.00 16.69 N ANISOU 6210 N SER B 311 2578 1935 1828 26 399 749 N ATOM 6211 CA ASER B 311 -47.068 -21.482 157.564 0.50 16.63 C ANISOU 6211 CA ASER B 311 2615 1944 1760 50 438 731 C ATOM 6212 CA BSER B 311 -47.057 -21.481 157.568 0.50 16.71 C ANISOU 6212 CA BSER B 311 2625 1954 1769 50 437 730 C ATOM 6213 C SER B 311 -46.331 -20.301 156.921 1.00 20.64 C ANISOU 6213 C SER B 311 3122 2456 2267 54 399 672 C ATOM 6214 O SER B 311 -46.638 -19.137 157.223 1.00 20.74 O ANISOU 6214 O SER B 311 3158 2478 2245 73 429 649 O ATOM 6215 CB ASER B 311 -46.675 -21.622 159.032 0.50 19.64 C ANISOU 6215 CB ASER B 311 3074 2329 2057 68 442 748 C ATOM 6216 CB BSER B 311 -46.637 -21.625 159.024 0.50 19.95 C ANISOU 6216 CB BSER B 311 3114 2368 2097 67 440 747 C ATOM 6217 OG ASER B 311 -45.285 -21.853 159.177 0.50 26.24 O ANISOU 6217 OG ASER B 311 3942 3158 2871 64 369 727 O ATOM 6218 OG BSER B 311 -47.371 -22.656 159.657 0.50 28.10 O ANISOU 6218 OG BSER B 311 4150 3398 3128 64 482 806 O ATOM 6219 N VAL B 312 -45.384 -20.597 155.995 1.00 16.76 N ANISOU 6219 N VAL B 312 2599 1953 1815 37 335 648 N ATOM 6220 CA VAL B 312 -44.633 -19.572 155.279 1.00 16.16 C ANISOU 6220 CA VAL B 312 2515 1880 1747 37 297 596 C ATOM 6221 C VAL B 312 -45.501 -18.949 154.165 1.00 20.87 C ANISOU 6221 C VAL B 312 3054 2479 2397 33 326 583 C ATOM 6222 O VAL B 312 -45.521 -19.450 153.031 1.00 20.00 O ANISOU 6222 O VAL B 312 2887 2362 2349 16 306 582 O ATOM 6223 CB VAL B 312 -43.278 -20.123 154.724 1.00 19.14 C ANISOU 6223 CB VAL B 312 2881 2247 2147 23 221 577 C ATOM 6224 CG1 VAL B 312 -42.477 -19.014 154.033 1.00 18.40 C ANISOU 6224 CG1 VAL B 312 2778 2155 2059 22 184 527 C ATOM 6225 CG2 VAL B 312 -42.455 -20.772 155.835 1.00 19.33 C ANISOU 6225 CG2 VAL B 312 2959 2265 2119 28 189 593 C ATOM 6226 N HIS B 313 -46.283 -17.916 154.522 1.00 18.07 N ANISOU 6226 N HIS B 313 2714 2134 2017 51 376 576 N ATOM 6227 CA HIS B 313 -47.113 -17.155 153.575 1.00 17.84 C ANISOU 6227 CA HIS B 313 2638 2109 2033 51 405 562 C ATOM 6228 C HIS B 313 -47.587 -15.843 154.238 1.00 21.80 C ANISOU 6228 C HIS B 313 3177 2620 2488 77 448 544 C ATOM 6229 O HIS B 313 -47.692 -15.780 155.465 1.00 22.20 O ANISOU 6229 O HIS B 313 3283 2675 2477 94 475 556 O ATOM 6230 CB HIS B 313 -48.331 -17.996 153.096 1.00 18.48 C ANISOU 6230 CB HIS B 313 2663 2188 2171 40 445 602 C ATOM 6231 CG HIS B 313 -49.329 -18.290 154.172 1.00 22.34 C ANISOU 6231 CG HIS B 313 3174 2684 2632 53 510 643 C ATOM 6232 ND1 HIS B 313 -50.324 -17.382 154.502 1.00 24.32 N ANISOU 6232 ND1 HIS B 313 3428 2945 2869 73 571 644 N ATOM 6233 CD2 HIS B 313 -49.505 -19.414 154.904 1.00 24.56 C ANISOU 6233 CD2 HIS B 313 3469 2962 2902 48 523 687 C ATOM 6234 CE1 HIS B 313 -51.045 -17.966 155.444 1.00 24.34 C ANISOU 6234 CE1 HIS B 313 3448 2952 2849 81 622 688 C ATOM 6235 NE2 HIS B 313 -50.588 -19.188 155.725 1.00 24.77 N ANISOU 6235 NE2 HIS B 313 3509 2997 2903 65 596 716 N ATOM 6236 N PRO B 314 -47.855 -14.769 153.451 1.00 18.25 N ANISOU 6236 N PRO B 314 2701 2171 2063 81 454 514 N ATOM 6237 CA PRO B 314 -48.309 -13.511 154.074 1.00 18.36 C ANISOU 6237 CA PRO B 314 2751 2190 2034 107 494 495 C ATOM 6238 C PRO B 314 -49.730 -13.616 154.621 1.00 22.46 C ANISOU 6238 C PRO B 314 3265 2718 2551 123 572 530 C ATOM 6239 O PRO B 314 -50.521 -14.423 154.129 1.00 22.22 O ANISOU 6239 O PRO B 314 3182 2688 2572 110 595 564 O ATOM 6240 CB PRO B 314 -48.221 -12.500 152.930 1.00 19.45 C ANISOU 6240 CB PRO B 314 2854 2324 2212 103 476 460 C ATOM 6241 CG PRO B 314 -48.390 -13.311 151.697 1.00 23.63 C ANISOU 6241 CG PRO B 314 3314 2851 2812 79 457 474 C ATOM 6242 CD PRO B 314 -47.760 -14.649 151.978 1.00 19.20 C ANISOU 6242 CD PRO B 314 2759 2286 2248 64 426 497 C ATOM 6243 N GLU B 315 -50.059 -12.794 155.646 1.00 19.36 N ANISOU 6243 N GLU B 315 2925 2331 2099 152 613 522 N ATOM 6244 CA GLU B 315 -51.418 -12.745 156.213 1.00 19.45 C ANISOU 6244 CA GLU B 315 2932 2353 2104 172 694 554 C ATOM 6245 C GLU B 315 -52.398 -12.198 155.164 1.00 21.80 C ANISOU 6245 C GLU B 315 3164 2651 2469 172 722 550 C ATOM 6246 O GLU B 315 -53.483 -12.757 154.976 1.00 21.48 O ANISOU 6246 O GLU B 315 3077 2614 2470 169 768 588 O ATOM 6247 CB GLU B 315 -51.438 -11.868 157.486 1.00 21.50 C ANISOU 6247 CB GLU B 315 3270 2619 2282 206 727 537 C ATOM 6248 CG GLU B 315 -52.817 -11.736 158.121 1.00 35.12 C ANISOU 6248 CG GLU B 315 4993 4355 3997 231 816 568 C ATOM 6249 CD GLU B 315 -52.855 -10.864 159.362 1.00 62.70 C ANISOU 6249 CD GLU B 315 8565 7854 7404 269 852 549 C ATOM 6250 OE1 GLU B 315 -52.141 -11.188 160.339 1.00 63.20 O ANISOU 6250 OE1 GLU B 315 8694 7919 7401 274 833 551 O ATOM 6251 OE2 GLU B 315 -53.661 -9.906 159.388 1.00 59.33 O ANISOU 6251 OE2 GLU B 315 8135 7430 6979 294 900 535 O ATOM 6252 N LYS B 316 -51.992 -11.117 154.465 1.00 16.77 N ANISOU 6252 N LYS B 316 2521 2006 1843 174 692 507 N ATOM 6253 CA ALYS B 316 -52.797 -10.498 153.408 0.50 15.95 C ANISOU 6253 CA ALYS B 316 2358 1901 1799 175 710 500 C ATOM 6254 CA BLYS B 316 -52.796 -10.528 153.400 0.50 15.80 C ANISOU 6254 CA BLYS B 316 2339 1883 1782 174 710 501 C ATOM 6255 C LYS B 316 -52.032 -10.565 152.083 1.00 18.19 C ANISOU 6255 C LYS B 316 2602 2177 2133 148 644 479 C ATOM 6256 O LYS B 316 -50.811 -10.389 152.072 1.00 16.13 O ANISOU 6256 O LYS B 316 2372 1910 1846 140 589 451 O ATOM 6257 CB ALYS B 316 -53.115 -9.021 153.761 0.50 18.61 C ANISOU 6257 CB ALYS B 316 2728 2238 2107 206 741 468 C ATOM 6258 CB BLYS B 316 -53.198 -9.088 153.759 0.50 18.19 C ANISOU 6258 CB BLYS B 316 2672 2185 2056 206 744 472 C ATOM 6259 CG ALYS B 316 -53.714 -8.818 155.172 0.50 31.92 C ANISOU 6259 CG ALYS B 316 4467 3931 3729 238 805 482 C ATOM 6260 CG BLYS B 316 -54.252 -9.011 154.879 0.50 27.58 C ANISOU 6260 CG BLYS B 316 3886 3385 3209 236 824 497 C ATOM 6261 CD ALYS B 316 -55.154 -9.297 155.259 0.50 40.06 C ANISOU 6261 CD ALYS B 316 5452 4973 4794 247 878 527 C ATOM 6262 CD BLYS B 316 -54.347 -7.606 155.491 0.50 33.48 C ANISOU 6262 CD BLYS B 316 4684 4129 3907 271 849 461 C ATOM 6263 CE ALYS B 316 -55.757 -9.038 156.617 0.50 49.09 C ANISOU 6263 CE ALYS B 316 6649 6127 5876 281 947 540 C ATOM 6264 CE BLYS B 316 -53.241 -7.345 156.493 0.50 41.92 C ANISOU 6264 CE BLYS B 316 5838 5194 4895 280 817 434 C ATOM 6265 NZ ALYS B 316 -57.177 -9.474 156.679 0.50 55.95 N ANISOU 6265 NZ ALYS B 316 7467 7006 6784 289 1021 586 N ATOM 6266 NZ BLYS B 316 -53.289 -5.956 157.019 0.50 49.23 N ANISOU 6266 NZ BLYS B 316 6815 6114 5776 313 835 394 N ATOM 6267 N VAL B 317 -52.734 -10.844 150.969 1.00 14.71 N ANISOU 6267 N VAL B 317 2092 1735 1761 134 648 493 N ATOM 6268 CA VAL B 317 -52.077 -10.959 149.659 1.00 13.71 C ANISOU 6268 CA VAL B 317 1926 1601 1680 111 589 474 C ATOM 6269 C VAL B 317 -53.026 -10.566 148.513 1.00 16.78 C ANISOU 6269 C VAL B 317 2253 1990 2133 109 604 476 C ATOM 6270 O VAL B 317 -54.246 -10.702 148.645 1.00 15.90 O ANISOU 6270 O VAL B 317 2112 1882 2046 118 655 504 O ATOM 6271 CB VAL B 317 -51.483 -12.398 149.449 1.00 17.31 C ANISOU 6271 CB VAL B 317 2368 2056 2154 84 550 494 C ATOM 6272 CG1 VAL B 317 -52.593 -13.420 149.199 1.00 17.37 C ANISOU 6272 CG1 VAL B 317 2325 2065 2211 74 581 537 C ATOM 6273 CG2 VAL B 317 -50.461 -12.415 148.310 1.00 16.50 C ANISOU 6273 CG2 VAL B 317 2244 1947 2077 64 485 467 C ATOM 6274 N ASP B 318 -52.456 -10.090 147.380 1.00 13.07 N ANISOU 6274 N ASP B 318 1761 1515 1690 98 558 449 N ATOM 6275 CA ASP B 318 -53.223 -9.826 146.162 1.00 12.40 C ANISOU 6275 CA ASP B 318 1616 1428 1666 94 560 451 C ATOM 6276 C ASP B 318 -53.920 -11.134 145.725 1.00 16.92 C ANISOU 6276 C ASP B 318 2138 2003 2289 76 565 487 C ATOM 6277 O ASP B 318 -53.274 -12.181 145.663 1.00 17.38 O ANISOU 6277 O ASP B 318 2197 2059 2349 57 531 495 O ATOM 6278 CB ASP B 318 -52.281 -9.316 145.044 1.00 13.06 C ANISOU 6278 CB ASP B 318 1691 1507 1763 82 505 418 C ATOM 6279 CG ASP B 318 -52.995 -8.838 143.790 1.00 19.26 C ANISOU 6279 CG ASP B 318 2424 2290 2602 81 504 416 C ATOM 6280 OD1 ASP B 318 -53.763 -9.632 143.208 1.00 20.15 O ANISOU 6280 OD1 ASP B 318 2489 2405 2762 71 509 441 O ATOM 6281 OD2 ASP B 318 -52.660 -7.743 143.305 1.00 21.80 O ANISOU 6281 OD2 ASP B 318 2754 2608 2922 87 489 390 O ATOM 6282 N PRO B 319 -55.267 -11.117 145.521 1.00 13.79 N ANISOU 6282 N PRO B 319 1698 1608 1934 83 607 511 N ATOM 6283 CA PRO B 319 -55.982 -12.387 145.238 1.00 13.86 C ANISOU 6283 CA PRO B 319 1660 1616 1992 65 612 548 C ATOM 6284 C PRO B 319 -55.461 -13.134 144.004 1.00 16.76 C ANISOU 6284 C PRO B 319 1993 1976 2399 39 552 540 C ATOM 6285 O PRO B 319 -55.611 -14.355 143.916 1.00 16.43 O ANISOU 6285 O PRO B 319 1929 1930 2384 21 542 565 O ATOM 6286 CB PRO B 319 -57.438 -11.940 145.063 1.00 16.00 C ANISOU 6286 CB PRO B 319 1886 1889 2304 79 661 567 C ATOM 6287 CG PRO B 319 -57.531 -10.653 145.815 1.00 20.20 C ANISOU 6287 CG PRO B 319 2459 2426 2792 109 700 549 C ATOM 6288 CD PRO B 319 -56.205 -9.982 145.642 1.00 15.41 C ANISOU 6288 CD PRO B 319 1896 1815 2144 109 653 507 C ATOM 6289 N ARG B 320 -54.825 -12.410 143.065 1.00 12.83 N ANISOU 6289 N ARG B 320 1494 1478 1904 38 513 507 N ATOM 6290 CA ARG B 320 -54.281 -13.011 141.843 1.00 12.14 C ANISOU 6290 CA ARG B 320 1377 1385 1848 16 458 496 C ATOM 6291 C ARG B 320 -53.016 -13.844 142.133 1.00 16.65 C ANISOU 6291 C ARG B 320 1981 1955 2392 3 420 489 C ATOM 6292 O ARG B 320 -52.797 -14.868 141.486 1.00 16.14 O ANISOU 6292 O ARG B 320 1892 1885 2357 -15 386 495 O ATOM 6293 CB ARG B 320 -53.971 -11.922 140.798 1.00 10.62 C ANISOU 6293 CB ARG B 320 1177 1194 1664 21 433 465 C ATOM 6294 CG ARG B 320 -55.199 -11.137 140.350 1.00 14.73 C ANISOU 6294 CG ARG B 320 1662 1714 2218 35 463 472 C ATOM 6295 CD ARG B 320 -54.818 -9.905 139.548 1.00 19.25 C ANISOU 6295 CD ARG B 320 2240 2287 2788 43 444 442 C ATOM 6296 NE ARG B 320 -54.168 -8.889 140.382 1.00 18.56 N ANISOU 6296 NE ARG B 320 2203 2199 2648 58 457 421 N ATOM 6297 CZ ARG B 320 -53.873 -7.665 139.960 1.00 26.19 C ANISOU 6297 CZ ARG B 320 3182 3163 3607 68 448 397 C ATOM 6298 NH1 ARG B 320 -54.160 -7.298 138.720 1.00 12.82 N ANISOU 6298 NH1 ARG B 320 1454 1469 1950 66 429 392 N ATOM 6299 NH2 ARG B 320 -53.291 -6.797 140.777 1.00 11.07 N ANISOU 6299 NH2 ARG B 320 1316 1245 1646 81 458 377 N ATOM 6300 N ALA B 321 -52.176 -13.387 143.105 1.00 13.92 N ANISOU 6300 N ALA B 321 1688 1611 1988 12 422 475 N ATOM 6301 CA ALA B 321 -50.877 -14.023 143.415 1.00 13.43 C ANISOU 6301 CA ALA B 321 1658 1547 1897 2 383 466 C ATOM 6302 C ALA B 321 -50.968 -15.565 143.669 1.00 16.33 C ANISOU 6302 C ALA B 321 2015 1909 2282 -13 375 496 C ATOM 6303 O ALA B 321 -50.251 -16.324 143.020 1.00 15.51 O ANISOU 6303 O ALA B 321 1899 1799 2195 -28 331 489 O ATOM 6304 CB ALA B 321 -50.211 -13.324 144.596 1.00 14.35 C ANISOU 6304 CB ALA B 321 1835 1666 1951 16 392 452 C ATOM 6305 N PRO B 322 -51.873 -16.057 144.589 1.00 12.89 N ANISOU 6305 N PRO B 322 1581 1472 1844 -9 420 531 N ATOM 6306 CA PRO B 322 -51.946 -17.516 144.824 1.00 12.00 C ANISOU 6306 CA PRO B 322 1458 1352 1751 -26 412 562 C ATOM 6307 C PRO B 322 -52.556 -18.280 143.640 1.00 15.33 C ANISOU 6307 C PRO B 322 1820 1763 2240 -43 393 572 C ATOM 6308 O PRO B 322 -52.498 -19.510 143.607 1.00 15.67 O ANISOU 6308 O PRO B 322 1852 1796 2307 -59 375 592 O ATOM 6309 CB PRO B 322 -52.820 -17.633 146.094 1.00 14.30 C ANISOU 6309 CB PRO B 322 1767 1646 2021 -15 472 597 C ATOM 6310 CG PRO B 322 -52.910 -16.229 146.647 1.00 19.11 C ANISOU 6310 CG PRO B 322 2408 2266 2586 10 504 578 C ATOM 6311 CD PRO B 322 -52.789 -15.324 145.480 1.00 14.74 C ANISOU 6311 CD PRO B 322 1829 1713 2056 11 480 545 C ATOM 6312 N LYS B 323 -53.143 -17.554 142.668 1.00 11.40 N ANISOU 6312 N LYS B 323 1288 1270 1775 -40 394 558 N ATOM 6313 CA LYS B 323 -53.684 -18.179 141.459 1.00 11.16 C ANISOU 6313 CA LYS B 323 1203 1230 1806 -56 370 563 C ATOM 6314 C LYS B 323 -52.642 -18.204 140.334 1.00 14.68 C ANISOU 6314 C LYS B 323 1647 1675 2256 -63 312 528 C ATOM 6315 O LYS B 323 -52.656 -19.113 139.502 1.00 14.19 O ANISOU 6315 O LYS B 323 1557 1603 2233 -77 279 529 O ATOM 6316 CB LYS B 323 -54.971 -17.486 141.007 1.00 13.63 C ANISOU 6316 CB LYS B 323 1476 1547 2156 -48 401 571 C ATOM 6317 CG LYS B 323 -56.150 -17.766 141.931 1.00 24.15 C ANISOU 6317 CG LYS B 323 2795 2878 3502 -45 457 612 C ATOM 6318 CD LYS B 323 -57.463 -17.354 141.312 1.00 35.14 C ANISOU 6318 CD LYS B 323 4134 4270 4946 -42 480 623 C ATOM 6319 CE LYS B 323 -58.644 -17.741 142.176 1.00 48.58 C ANISOU 6319 CE LYS B 323 5815 5972 6670 -40 537 667 C ATOM 6320 NZ LYS B 323 -58.758 -19.218 142.336 1.00 61.61 N ANISOU 6320 NZ LYS B 323 7450 7608 8351 -64 524 698 N ATOM 6321 N ILE B 324 -51.680 -17.264 140.366 1.00 10.47 N ANISOU 6321 N ILE B 324 1146 1150 1681 -52 300 498 N ATOM 6322 CA ILE B 324 -50.557 -17.287 139.430 1.00 9.79 C ANISOU 6322 CA ILE B 324 1062 1064 1593 -58 250 467 C ATOM 6323 C ILE B 324 -49.489 -18.276 139.927 1.00 14.55 C ANISOU 6323 C ILE B 324 1691 1661 2176 -66 222 468 C ATOM 6324 O ILE B 324 -49.045 -19.135 139.168 1.00 14.83 O ANISOU 6324 O ILE B 324 1710 1690 2236 -76 184 461 O ATOM 6325 CB ILE B 324 -49.959 -15.859 139.217 1.00 12.29 C ANISOU 6325 CB ILE B 324 1399 1391 1879 -46 248 437 C ATOM 6326 CG1 ILE B 324 -51.053 -14.850 138.774 1.00 12.18 C ANISOU 6326 CG1 ILE B 324 1361 1382 1886 -36 277 438 C ATOM 6327 CG2 ILE B 324 -48.786 -15.902 138.208 1.00 13.69 C ANISOU 6327 CG2 ILE B 324 1575 1570 2058 -52 200 408 C ATOM 6328 CD1 ILE B 324 -50.576 -13.366 138.711 1.00 17.86 C ANISOU 6328 CD1 ILE B 324 2103 2107 2575 -22 281 411 C ATOM 6329 N PHE B 325 -49.090 -18.158 141.222 1.00 10.48 N ANISOU 6329 N PHE B 325 1217 1148 1616 -59 239 475 N ATOM 6330 CA PHE B 325 -48.037 -19.001 141.790 1.00 9.42 C ANISOU 6330 CA PHE B 325 1111 1008 1459 -64 211 477 C ATOM 6331 C PHE B 325 -48.563 -19.903 142.899 1.00 12.86 C ANISOU 6331 C PHE B 325 1560 1436 1889 -67 236 514 C ATOM 6332 O PHE B 325 -49.123 -19.414 143.887 1.00 12.50 O ANISOU 6332 O PHE B 325 1537 1397 1816 -56 279 530 O ATOM 6333 CB PHE B 325 -46.865 -18.144 142.314 1.00 10.60 C ANISOU 6333 CB PHE B 325 1304 1166 1559 -55 197 451 C ATOM 6334 CG PHE B 325 -46.339 -17.137 141.323 1.00 10.99 C ANISOU 6334 CG PHE B 325 1342 1222 1611 -52 178 417 C ATOM 6335 CD1 PHE B 325 -45.468 -17.523 140.311 1.00 12.86 C ANISOU 6335 CD1 PHE B 325 1562 1458 1868 -60 135 398 C ATOM 6336 CD2 PHE B 325 -46.677 -15.792 141.427 1.00 12.77 C ANISOU 6336 CD2 PHE B 325 1577 1454 1820 -41 203 405 C ATOM 6337 CE1 PHE B 325 -44.981 -16.591 139.392 1.00 13.53 C ANISOU 6337 CE1 PHE B 325 1637 1550 1955 -58 120 371 C ATOM 6338 CE2 PHE B 325 -46.171 -14.854 140.520 1.00 15.21 C ANISOU 6338 CE2 PHE B 325 1878 1768 2133 -40 185 377 C ATOM 6339 CZ PHE B 325 -45.332 -15.258 139.506 1.00 12.87 C ANISOU 6339 CZ PHE B 325 1562 1472 1855 -49 144 362 C ATOM 6340 N GLN B 326 -48.315 -21.213 142.778 1.00 8.92 N ANISOU 6340 N GLN B 326 1052 925 1414 -80 210 528 N ATOM 6341 CA GLN B 326 -48.663 -22.179 143.816 1.00 9.48 C ANISOU 6341 CA GLN B 326 1137 985 1478 -84 228 566 C ATOM 6342 C GLN B 326 -47.474 -22.344 144.806 1.00 15.70 C ANISOU 6342 C GLN B 326 1977 1774 2215 -78 209 563 C ATOM 6343 O GLN B 326 -46.359 -21.898 144.510 1.00 15.19 O ANISOU 6343 O GLN B 326 1927 1714 2131 -74 175 530 O ATOM 6344 CB GLN B 326 -49.044 -23.535 143.186 1.00 10.38 C ANISOU 6344 CB GLN B 326 1215 1080 1648 -101 207 585 C ATOM 6345 CG GLN B 326 -47.920 -24.175 142.369 1.00 19.48 C ANISOU 6345 CG GLN B 326 2364 2224 2814 -107 149 559 C ATOM 6346 CD GLN B 326 -48.342 -25.499 141.775 1.00 28.60 C ANISOU 6346 CD GLN B 326 3486 3357 4023 -123 128 575 C ATOM 6347 OE1 GLN B 326 -49.483 -25.956 141.946 1.00 20.96 O ANISOU 6347 OE1 GLN B 326 2496 2381 3088 -132 155 607 O ATOM 6348 NE2 GLN B 326 -47.421 -26.158 141.086 1.00 16.50 N ANISOU 6348 NE2 GLN B 326 1950 1815 2504 -126 80 554 N ATOM 6349 N PRO B 327 -47.687 -22.994 145.988 1.00 13.60 N ANISOU 6349 N PRO B 327 1738 1503 1927 -78 231 597 N ATOM 6350 CA PRO B 327 -46.580 -23.115 146.962 1.00 13.58 C ANISOU 6350 CA PRO B 327 1787 1500 1872 -71 210 595 C ATOM 6351 C PRO B 327 -45.435 -23.997 146.459 1.00 17.50 C ANISOU 6351 C PRO B 327 2279 1985 2385 -79 151 581 C ATOM 6352 O PRO B 327 -45.582 -24.697 145.448 1.00 16.10 O ANISOU 6352 O PRO B 327 2062 1796 2259 -90 130 579 O ATOM 6353 CB PRO B 327 -47.260 -23.728 148.201 1.00 15.72 C ANISOU 6353 CB PRO B 327 2082 1768 2123 -69 249 641 C ATOM 6354 CG PRO B 327 -48.728 -23.519 147.983 1.00 20.13 C ANISOU 6354 CG PRO B 327 2605 2329 2714 -72 300 662 C ATOM 6355 CD PRO B 327 -48.941 -23.555 146.522 1.00 15.06 C ANISOU 6355 CD PRO B 327 1910 1682 2131 -83 276 641 C ATOM 6356 N GLY B 328 -44.312 -23.977 147.190 1.00 14.64 N ANISOU 6356 N GLY B 328 1960 1625 1980 -72 124 573 N ATOM 6357 CA GLY B 328 -43.155 -24.814 146.890 1.00 14.28 C ANISOU 6357 CA GLY B 328 1914 1568 1946 -76 70 562 C ATOM 6358 C GLY B 328 -43.510 -26.281 146.761 1.00 18.54 C ANISOU 6358 C GLY B 328 2433 2085 2525 -88 61 593 C ATOM 6359 O GLY B 328 -44.279 -26.812 147.569 1.00 19.35 O ANISOU 6359 O GLY B 328 2548 2182 2624 -91 92 632 O ATOM 6360 N ILE B 329 -42.987 -26.937 145.725 1.00 13.66 N ANISOU 6360 N ILE B 329 1785 1456 1949 -94 20 575 N ATOM 6361 CA ILE B 329 -43.327 -28.329 145.430 1.00 13.11 C ANISOU 6361 CA ILE B 329 1694 1363 1926 -106 7 599 C ATOM 6362 C ILE B 329 -42.850 -29.310 146.538 1.00 18.68 C ANISOU 6362 C ILE B 329 2434 2053 2611 -105 -8 630 C ATOM 6363 O ILE B 329 -43.458 -30.368 146.722 1.00 18.60 O ANISOU 6363 O ILE B 329 2416 2022 2630 -115 -2 664 O ATOM 6364 CB ILE B 329 -42.809 -28.735 144.007 1.00 15.02 C ANISOU 6364 CB ILE B 329 1899 1597 2213 -109 -35 566 C ATOM 6365 CG1 ILE B 329 -43.467 -30.055 143.521 1.00 14.89 C ANISOU 6365 CG1 ILE B 329 1854 1553 2251 -122 -45 588 C ATOM 6366 CG2 ILE B 329 -41.260 -28.805 143.967 1.00 15.44 C ANISOU 6366 CG2 ILE B 329 1969 1651 2248 -99 -81 540 C ATOM 6367 CD1 ILE B 329 -43.236 -30.376 142.025 1.00 16.08 C ANISOU 6367 CD1 ILE B 329 1967 1696 2446 -124 -79 555 C ATOM 6368 N GLU B 330 -41.797 -28.931 147.300 1.00 15.68 N ANISOU 6368 N GLU B 330 2094 1681 2181 -93 -27 619 N ATOM 6369 CA GLU B 330 -41.207 -29.828 148.299 1.00 15.85 C ANISOU 6369 CA GLU B 330 2151 1689 2182 -91 -48 646 C ATOM 6370 C GLU B 330 -41.815 -29.650 149.712 1.00 19.27 C ANISOU 6370 C GLU B 330 2627 2128 2566 -87 -7 684 C ATOM 6371 O GLU B 330 -42.222 -30.636 150.323 1.00 19.01 O ANISOU 6371 O GLU B 330 2606 2079 2540 -93 3 725 O ATOM 6372 CB GLU B 330 -39.674 -29.672 148.338 1.00 17.18 C ANISOU 6372 CB GLU B 330 2337 1861 2329 -80 -99 616 C ATOM 6373 CG GLU B 330 -38.979 -30.712 149.206 1.00 28.24 C ANISOU 6373 CG GLU B 330 3769 3244 3717 -77 -131 641 C ATOM 6374 CD GLU B 330 -37.470 -30.572 149.272 1.00 46.85 C ANISOU 6374 CD GLU B 330 6140 5604 6058 -66 -183 613 C ATOM 6375 OE1 GLU B 330 -36.985 -29.435 149.476 1.00 37.78 O ANISOU 6375 OE1 GLU B 330 5008 4475 4872 -58 -185 588 O ATOM 6376 OE2 GLU B 330 -36.774 -31.609 149.184 1.00 39.71 O ANISOU 6376 OE2 GLU B 330 5230 4679 5177 -64 -223 618 O ATOM 6377 N ASN B 331 -41.804 -28.402 150.259 1.00 15.16 N ANISOU 6377 N ASN B 331 2136 1631 1994 -76 17 669 N ATOM 6378 CA ASN B 331 -42.250 -28.170 151.653 1.00 14.85 C ANISOU 6378 CA ASN B 331 2145 1599 1898 -67 55 700 C ATOM 6379 C ASN B 331 -43.504 -27.254 151.771 1.00 18.41 C ANISOU 6379 C ASN B 331 2590 2066 2338 -65 119 707 C ATOM 6380 O ASN B 331 -43.990 -27.015 152.879 1.00 17.88 O ANISOU 6380 O ASN B 331 2561 2006 2224 -56 158 733 O ATOM 6381 CB ASN B 331 -41.090 -27.632 152.517 1.00 14.60 C ANISOU 6381 CB ASN B 331 2167 1577 1805 -53 24 683 C ATOM 6382 CG ASN B 331 -40.590 -26.255 152.109 1.00 21.59 C ANISOU 6382 CG ASN B 331 3052 2480 2672 -46 15 635 C ATOM 6383 OD1 ASN B 331 -41.018 -25.677 151.107 1.00 15.72 O ANISOU 6383 OD1 ASN B 331 2268 1743 1962 -50 29 613 O ATOM 6384 ND2 ASN B 331 -39.675 -25.708 152.889 1.00 12.39 N ANISOU 6384 ND2 ASN B 331 1932 1322 1454 -34 -11 619 N ATOM 6385 N GLY B 332 -43.992 -26.755 150.638 1.00 14.58 N ANISOU 6385 N GLY B 332 2058 1586 1896 -71 128 684 N ATOM 6386 CA GLY B 332 -45.200 -25.933 150.602 1.00 14.15 C ANISOU 6386 CA GLY B 332 1990 1545 1843 -68 185 689 C ATOM 6387 C GLY B 332 -44.987 -24.477 150.996 1.00 17.55 C ANISOU 6387 C GLY B 332 2451 1995 2221 -51 201 660 C ATOM 6388 O GLY B 332 -45.958 -23.748 151.219 1.00 16.57 O ANISOU 6388 O GLY B 332 2326 1883 2087 -44 253 666 O ATOM 6389 N ASP B 333 -43.713 -24.034 151.084 1.00 13.55 N ANISOU 6389 N ASP B 333 1971 1493 1683 -44 156 626 N ATOM 6390 CA ASP B 333 -43.419 -22.627 151.384 1.00 12.56 C ANISOU 6390 CA ASP B 333 1875 1383 1513 -30 163 594 C ATOM 6391 C ASP B 333 -43.856 -21.738 150.233 1.00 14.54 C ANISOU 6391 C ASP B 333 2082 1641 1800 -33 175 566 C ATOM 6392 O ASP B 333 -43.560 -22.037 149.072 1.00 12.56 O ANISOU 6392 O ASP B 333 1790 1385 1598 -44 145 550 O ATOM 6393 CB ASP B 333 -41.918 -22.423 151.667 1.00 14.36 C ANISOU 6393 CB ASP B 333 2136 1611 1709 -26 106 566 C ATOM 6394 CG ASP B 333 -41.442 -22.974 152.998 1.00 22.62 C ANISOU 6394 CG ASP B 333 3238 2653 2704 -19 94 590 C ATOM 6395 OD1 ASP B 333 -42.285 -23.486 153.766 1.00 23.44 O ANISOU 6395 OD1 ASP B 333 3360 2756 2791 -16 135 629 O ATOM 6396 OD2 ASP B 333 -40.232 -22.863 153.284 1.00 29.13 O ANISOU 6396 OD2 ASP B 333 4089 3476 3504 -15 44 570 O ATOM 6397 N TRP B 334 -44.599 -20.672 150.537 1.00 11.31 N ANISOU 6397 N TRP B 334 1685 1243 1368 -21 219 561 N ATOM 6398 CA TRP B 334 -45.003 -19.719 149.524 1.00 10.76 C ANISOU 6398 CA TRP B 334 1579 1180 1328 -21 230 535 C ATOM 6399 C TRP B 334 -44.223 -18.440 149.694 1.00 15.01 C ANISOU 6399 C TRP B 334 2149 1726 1828 -11 213 496 C ATOM 6400 O TRP B 334 -44.618 -17.570 150.475 1.00 14.67 O ANISOU 6400 O TRP B 334 2141 1690 1744 5 247 493 O ATOM 6401 CB TRP B 334 -46.515 -19.454 149.583 1.00 9.76 C ANISOU 6401 CB TRP B 334 1433 1058 1216 -16 293 557 C ATOM 6402 CG TRP B 334 -47.065 -18.842 148.327 1.00 10.59 C ANISOU 6402 CG TRP B 334 1488 1167 1370 -20 299 539 C ATOM 6403 CD1 TRP B 334 -47.537 -19.502 147.233 1.00 13.35 C ANISOU 6403 CD1 TRP B 334 1783 1509 1780 -35 290 547 C ATOM 6404 CD2 TRP B 334 -47.176 -17.441 148.032 1.00 10.51 C ANISOU 6404 CD2 TRP B 334 1480 1165 1348 -9 312 509 C ATOM 6405 NE1 TRP B 334 -47.958 -18.601 146.280 1.00 12.76 N ANISOU 6405 NE1 TRP B 334 1676 1440 1731 -33 297 525 N ATOM 6406 CE2 TRP B 334 -47.763 -17.328 146.751 1.00 14.05 C ANISOU 6406 CE2 TRP B 334 1873 1612 1853 -17 312 503 C ATOM 6407 CE3 TRP B 334 -46.899 -16.266 148.754 1.00 12.17 C ANISOU 6407 CE3 TRP B 334 1734 1381 1507 8 324 488 C ATOM 6408 CZ2 TRP B 334 -48.034 -16.089 146.157 1.00 12.92 C ANISOU 6408 CZ2 TRP B 334 1718 1476 1717 -9 323 478 C ATOM 6409 CZ3 TRP B 334 -47.171 -15.041 148.164 1.00 13.58 C ANISOU 6409 CZ3 TRP B 334 1901 1564 1695 16 335 462 C ATOM 6410 CH2 TRP B 334 -47.732 -14.962 146.881 1.00 13.69 C ANISOU 6410 CH2 TRP B 334 1859 1578 1765 8 335 459 C ATOM 6411 N LYS B 335 -43.032 -18.391 149.100 1.00 11.97 N ANISOU 6411 N LYS B 335 1758 1338 1453 -18 160 468 N ATOM 6412 CA LYS B 335 -42.171 -17.223 149.164 1.00 11.66 C ANISOU 6412 CA LYS B 335 1743 1303 1386 -12 136 431 C ATOM 6413 C LYS B 335 -41.443 -17.030 147.837 1.00 15.92 C ANISOU 6413 C LYS B 335 2240 1842 1968 -23 98 404 C ATOM 6414 O LYS B 335 -41.318 -17.978 147.048 1.00 14.38 O ANISOU 6414 O LYS B 335 2008 1642 1813 -34 79 412 O ATOM 6415 CB LYS B 335 -41.159 -17.342 150.332 1.00 13.25 C ANISOU 6415 CB LYS B 335 1999 1501 1534 -6 105 429 C ATOM 6416 CG LYS B 335 -40.144 -18.474 150.164 1.00 17.24 C ANISOU 6416 CG LYS B 335 2495 2000 2057 -16 54 434 C ATOM 6417 CD LYS B 335 -39.047 -18.406 151.230 1.00 19.98 C ANISOU 6417 CD LYS B 335 2894 2343 2353 -10 15 426 C ATOM 6418 CE LYS B 335 -38.011 -19.506 151.064 1.00 21.97 C ANISOU 6418 CE LYS B 335 3134 2586 2625 -18 -37 432 C ATOM 6419 NZ LYS B 335 -38.575 -20.855 151.359 1.00 19.01 N ANISOU 6419 NZ LYS B 335 2757 2205 2262 -21 -22 472 N ATOM 6420 N GLY B 336 -41.013 -15.801 147.578 1.00 13.26 N ANISOU 6420 N GLY B 336 1910 1508 1621 -20 89 373 N ATOM 6421 CA GLY B 336 -40.300 -15.470 146.361 1.00 12.91 C ANISOU 6421 CA GLY B 336 1829 1464 1612 -29 58 348 C ATOM 6422 C GLY B 336 -38.847 -15.883 146.401 1.00 18.10 C ANISOU 6422 C GLY B 336 2493 2119 2267 -36 4 336 C ATOM 6423 O GLY B 336 -38.194 -15.776 147.445 1.00 18.46 O ANISOU 6423 O GLY B 336 2581 2161 2273 -31 -16 333 O ATOM 6424 N LEU B 337 -38.327 -16.369 145.267 1.00 14.18 N ANISOU 6424 N LEU B 337 1954 1622 1813 -45 -22 329 N ATOM 6425 CA LEU B 337 -36.927 -16.751 145.149 1.00 13.57 C ANISOU 6425 CA LEU B 337 1873 1542 1741 -50 -72 316 C ATOM 6426 C LEU B 337 -36.051 -15.502 144.991 1.00 16.86 C ANISOU 6426 C LEU B 337 2296 1961 2149 -52 -93 287 C ATOM 6427 O LEU B 337 -36.268 -14.711 144.067 1.00 16.12 O ANISOU 6427 O LEU B 337 2176 1872 2076 -55 -80 273 O ATOM 6428 CB LEU B 337 -36.734 -17.708 143.934 1.00 13.22 C ANISOU 6428 CB LEU B 337 1781 1497 1745 -57 -87 318 C ATOM 6429 CG LEU B 337 -35.278 -18.137 143.619 1.00 16.95 C ANISOU 6429 CG LEU B 337 2240 1967 2231 -60 -136 304 C ATOM 6430 CD1 LEU B 337 -34.666 -18.883 144.782 1.00 16.95 C ANISOU 6430 CD1 LEU B 337 2274 1960 2207 -57 -163 317 C ATOM 6431 CD2 LEU B 337 -35.224 -18.996 142.367 1.00 16.69 C ANISOU 6431 CD2 LEU B 337 2163 1935 2244 -63 -144 303 C ATOM 6432 N VAL B 338 -35.091 -15.295 145.925 1.00 13.77 N ANISOU 6432 N VAL B 338 1939 1566 1727 -51 -125 278 N ATOM 6433 CA VAL B 338 -34.151 -14.163 145.836 1.00 13.70 C ANISOU 6433 CA VAL B 338 1935 1556 1715 -55 -151 251 C ATOM 6434 C VAL B 338 -33.399 -14.234 144.505 1.00 16.08 C ANISOU 6434 C VAL B 338 2185 1862 2063 -64 -172 239 C ATOM 6435 O VAL B 338 -32.946 -15.310 144.113 1.00 15.69 O ANISOU 6435 O VAL B 338 2112 1813 2037 -66 -191 247 O ATOM 6436 CB VAL B 338 -33.183 -14.110 147.053 1.00 18.08 C ANISOU 6436 CB VAL B 338 2533 2103 2232 -53 -191 245 C ATOM 6437 CG1 VAL B 338 -32.189 -12.959 146.910 1.00 18.20 C ANISOU 6437 CG1 VAL B 338 2549 2115 2251 -60 -222 217 C ATOM 6438 CG2 VAL B 338 -33.960 -13.991 148.362 1.00 18.11 C ANISOU 6438 CG2 VAL B 338 2593 2105 2184 -41 -167 256 C ATOM 6439 N TYR B 339 -33.391 -13.131 143.756 1.00 11.59 N ANISOU 6439 N TYR B 339 1599 1295 1508 -69 -162 222 N ATOM 6440 CA TYR B 339 -32.947 -13.131 142.370 1.00 11.26 C ANISOU 6440 CA TYR B 339 1509 1260 1508 -76 -169 214 C ATOM 6441 C TYR B 339 -31.446 -12.877 142.188 1.00 16.64 C ANISOU 6441 C TYR B 339 2177 1941 2205 -84 -211 199 C ATOM 6442 O TYR B 339 -30.893 -11.936 142.761 1.00 16.51 O ANISOU 6442 O TYR B 339 2183 1918 2173 -88 -228 186 O ATOM 6443 CB TYR B 339 -33.778 -12.119 141.535 1.00 11.40 C ANISOU 6443 CB TYR B 339 1512 1281 1537 -76 -135 209 C ATOM 6444 CG TYR B 339 -33.329 -12.003 140.096 1.00 10.52 C ANISOU 6444 CG TYR B 339 1354 1177 1463 -83 -139 201 C ATOM 6445 CD1 TYR B 339 -33.750 -12.917 139.138 1.00 12.24 C ANISOU 6445 CD1 TYR B 339 1541 1403 1708 -80 -129 210 C ATOM 6446 CD2 TYR B 339 -32.530 -10.943 139.678 1.00 10.22 C ANISOU 6446 CD2 TYR B 339 1308 1140 1436 -91 -152 186 C ATOM 6447 CE1 TYR B 339 -33.341 -12.814 137.810 1.00 12.71 C ANISOU 6447 CE1 TYR B 339 1562 1470 1795 -84 -131 203 C ATOM 6448 CE2 TYR B 339 -32.112 -10.830 138.355 1.00 10.33 C ANISOU 6448 CE2 TYR B 339 1282 1163 1482 -95 -153 182 C ATOM 6449 CZ TYR B 339 -32.508 -11.776 137.426 1.00 15.09 C ANISOU 6449 CZ TYR B 339 1855 1774 2104 -91 -142 189 C ATOM 6450 OH TYR B 339 -32.098 -11.670 136.121 1.00 11.99 O ANISOU 6450 OH TYR B 339 1427 1391 1737 -93 -141 185 O ATOM 6451 N GLY B 340 -30.827 -13.684 141.322 1.00 13.67 N ANISOU 6451 N GLY B 340 1762 1570 1861 -86 -226 200 N ATOM 6452 CA GLY B 340 -29.506 -13.420 140.769 1.00 13.63 C ANISOU 6452 CA GLY B 340 1729 1569 1882 -93 -256 188 C ATOM 6453 C GLY B 340 -28.309 -13.679 141.668 1.00 16.92 C ANISOU 6453 C GLY B 340 2158 1978 2291 -95 -301 184 C ATOM 6454 O GLY B 340 -27.301 -12.986 141.549 1.00 16.38 O ANISOU 6454 O GLY B 340 2078 1908 2236 -103 -326 172 O ATOM 6455 N PRO B 341 -28.287 -14.791 142.447 1.00 13.72 N ANISOU 6455 N PRO B 341 1771 1568 1872 -87 -317 196 N ATOM 6456 CA PRO B 341 -27.038 -15.161 143.123 1.00 13.56 C ANISOU 6456 CA PRO B 341 1755 1542 1853 -88 -366 194 C ATOM 6457 C PRO B 341 -26.068 -15.815 142.123 1.00 17.71 C ANISOU 6457 C PRO B 341 2231 2074 2424 -87 -383 191 C ATOM 6458 O PRO B 341 -26.455 -16.081 140.979 1.00 17.47 O ANISOU 6458 O PRO B 341 2168 2052 2417 -85 -357 191 O ATOM 6459 CB PRO B 341 -27.500 -16.153 144.178 1.00 15.15 C ANISOU 6459 CB PRO B 341 1993 1737 2025 -79 -370 211 C ATOM 6460 CG PRO B 341 -28.666 -16.837 143.556 1.00 19.32 C ANISOU 6460 CG PRO B 341 2510 2269 2562 -74 -330 225 C ATOM 6461 CD PRO B 341 -29.339 -15.817 142.647 1.00 15.00 C ANISOU 6461 CD PRO B 341 1945 1729 2024 -79 -294 215 C ATOM 6462 N LYS B 342 -24.825 -16.086 142.545 1.00 13.96 N ANISOU 6462 N LYS B 342 1749 1596 1961 -88 -428 187 N ATOM 6463 CA LYS B 342 -23.863 -16.783 141.683 1.00 13.42 C ANISOU 6463 CA LYS B 342 1632 1533 1935 -84 -444 185 C ATOM 6464 C LYS B 342 -24.387 -18.193 141.329 1.00 17.03 C ANISOU 6464 C LYS B 342 2080 1989 2400 -71 -431 197 C ATOM 6465 O LYS B 342 -25.068 -18.819 142.145 1.00 16.91 O ANISOU 6465 O LYS B 342 2100 1966 2359 -66 -430 211 O ATOM 6466 CB LYS B 342 -22.482 -16.861 142.356 1.00 15.82 C ANISOU 6466 CB LYS B 342 1931 1830 2250 -86 -497 182 C ATOM 6467 CG LYS B 342 -21.804 -15.498 142.509 1.00 23.97 C ANISOU 6467 CG LYS B 342 2961 2861 3287 -101 -514 168 C ATOM 6468 CD LYS B 342 -20.433 -15.614 143.151 1.00 29.98 C ANISOU 6468 CD LYS B 342 3713 3615 4064 -104 -570 165 C ATOM 6469 CE LYS B 342 -19.791 -14.260 143.342 1.00 33.21 C ANISOU 6469 CE LYS B 342 4120 4019 4480 -121 -591 152 C ATOM 6470 NZ LYS B 342 -18.465 -14.366 144.001 1.00 36.48 N ANISOU 6470 NZ LYS B 342 4523 4425 4912 -125 -650 149 N ATOM 6471 N ALA B 343 -24.136 -18.649 140.077 1.00 12.94 N ANISOU 6471 N ALA B 343 1519 1480 1917 -65 -419 193 N ATOM 6472 CA ALA B 343 -24.680 -19.919 139.550 1.00 12.29 C ANISOU 6472 CA ALA B 343 1426 1395 1847 -53 -407 200 C ATOM 6473 C ALA B 343 -24.489 -21.112 140.507 1.00 16.19 C ANISOU 6473 C ALA B 343 1941 1875 2335 -44 -436 214 C ATOM 6474 O ALA B 343 -25.377 -21.955 140.611 1.00 15.56 O ANISOU 6474 O ALA B 343 1876 1788 2248 -39 -423 227 O ATOM 6475 CB ALA B 343 -24.064 -20.232 138.195 1.00 12.90 C ANISOU 6475 CB ALA B 343 1456 1484 1963 -45 -401 189 C ATOM 6476 N GLU B 344 -23.327 -21.182 141.205 1.00 13.01 N ANISOU 6476 N GLU B 344 1538 1467 1936 -43 -479 213 N ATOM 6477 CA GLU B 344 -23.038 -22.294 142.127 1.00 12.72 C ANISOU 6477 CA GLU B 344 1522 1417 1894 -33 -512 227 C ATOM 6478 C GLU B 344 -23.920 -22.253 143.399 1.00 17.59 C ANISOU 6478 C GLU B 344 2195 2024 2464 -37 -508 244 C ATOM 6479 O GLU B 344 -24.019 -23.255 144.111 1.00 17.42 O ANISOU 6479 O GLU B 344 2196 1990 2433 -30 -525 261 O ATOM 6480 CB GLU B 344 -21.535 -22.333 142.501 1.00 14.08 C ANISOU 6480 CB GLU B 344 1677 1586 2086 -30 -561 222 C ATOM 6481 CG GLU B 344 -21.052 -21.112 143.284 1.00 22.98 C ANISOU 6481 CG GLU B 344 2823 2715 3193 -44 -582 215 C ATOM 6482 CD GLU B 344 -20.581 -19.936 142.443 1.00 36.67 C ANISOU 6482 CD GLU B 344 4523 4462 4950 -55 -570 198 C ATOM 6483 OE1 GLU B 344 -20.788 -19.960 141.208 1.00 27.29 O ANISOU 6483 OE1 GLU B 344 3300 3284 3785 -52 -537 192 O ATOM 6484 OE2 GLU B 344 -19.990 -18.996 143.022 1.00 29.16 O ANISOU 6484 OE2 GLU B 344 3580 3509 3992 -66 -595 191 O ATOM 6485 N GLU B 345 -24.554 -21.100 143.676 1.00 14.71 N ANISOU 6485 N GLU B 345 1854 1665 2069 -48 -485 240 N ATOM 6486 CA GLU B 345 -25.409 -20.951 144.859 1.00 14.71 C ANISOU 6486 CA GLU B 345 1908 1659 2022 -49 -476 254 C ATOM 6487 C GLU B 345 -26.873 -21.308 144.549 1.00 19.01 C ANISOU 6487 C GLU B 345 2460 2204 2559 -49 -428 267 C ATOM 6488 O GLU B 345 -27.704 -21.344 145.461 1.00 18.66 O ANISOU 6488 O GLU B 345 2457 2155 2478 -48 -413 283 O ATOM 6489 CB GLU B 345 -25.307 -19.527 145.431 1.00 15.96 C ANISOU 6489 CB GLU B 345 2093 1821 2152 -59 -479 241 C ATOM 6490 CG GLU B 345 -23.925 -19.184 145.961 1.00 25.75 C ANISOU 6490 CG GLU B 345 3332 3057 3396 -61 -532 230 C ATOM 6491 CD GLU B 345 -23.831 -17.837 146.649 1.00 48.44 C ANISOU 6491 CD GLU B 345 6237 5929 6239 -71 -541 216 C ATOM 6492 OE1 GLU B 345 -24.698 -17.545 147.503 1.00 42.40 O ANISOU 6492 OE1 GLU B 345 5522 5161 5428 -69 -523 223 O ATOM 6493 OE2 GLU B 345 -22.833 -17.120 146.411 1.00 50.40 O ANISOU 6493 OE2 GLU B 345 6462 6177 6509 -79 -568 200 O ATOM 6494 N ALA B 346 -27.185 -21.595 143.264 1.00 15.43 N ANISOU 6494 N ALA B 346 1966 1755 2140 -48 -405 261 N ATOM 6495 CA ALA B 346 -28.545 -21.965 142.857 1.00 14.95 C ANISOU 6495 CA ALA B 346 1907 1694 2081 -48 -365 273 C ATOM 6496 C ALA B 346 -28.982 -23.273 143.516 1.00 18.82 C ANISOU 6496 C ALA B 346 2416 2169 2565 -43 -370 298 C ATOM 6497 O ALA B 346 -28.186 -24.211 143.617 1.00 18.70 O ANISOU 6497 O ALA B 346 2393 2144 2567 -35 -403 302 O ATOM 6498 CB ALA B 346 -28.625 -22.093 141.343 1.00 15.41 C ANISOU 6498 CB ALA B 346 1919 1759 2176 -47 -349 260 C ATOM 6499 N ASN B 347 -30.251 -23.325 144.000 1.00 14.65 N ANISOU 6499 N ASN B 347 1914 1638 2016 -46 -337 317 N ATOM 6500 CA ASN B 347 -30.825 -24.519 144.649 1.00 14.73 C ANISOU 6500 CA ASN B 347 1944 1633 2021 -43 -335 346 C ATOM 6501 C ASN B 347 -30.080 -24.912 145.940 1.00 18.70 C ANISOU 6501 C ASN B 347 2483 2127 2496 -37 -370 359 C ATOM 6502 O ASN B 347 -30.065 -26.090 146.316 1.00 16.86 O ANISOU 6502 O ASN B 347 2258 1879 2270 -33 -385 381 O ATOM 6503 CB ASN B 347 -30.914 -25.700 143.660 1.00 14.37 C ANISOU 6503 CB ASN B 347 1863 1578 2021 -40 -340 347 C ATOM 6504 CG ASN B 347 -31.834 -25.427 142.493 1.00 25.93 C ANISOU 6504 CG ASN B 347 3297 3048 3508 -45 -305 338 C ATOM 6505 OD1 ASN B 347 -32.836 -24.713 142.613 1.00 18.15 O ANISOU 6505 OD1 ASN B 347 2321 2069 2505 -51 -270 343 O ATOM 6506 ND2 ASN B 347 -31.536 -26.019 141.353 1.00 19.50 N ANISOU 6506 ND2 ASN B 347 2447 2231 2731 -40 -316 324 N ATOM 6507 N THR B 348 -29.491 -23.906 146.639 1.00 15.89 N ANISOU 6507 N THR B 348 2152 1778 2106 -38 -385 348 N ATOM 6508 CA THR B 348 -28.846 -24.104 147.944 1.00 16.06 C ANISOU 6508 CA THR B 348 2216 1793 2094 -33 -421 359 C ATOM 6509 C THR B 348 -29.312 -23.020 148.912 1.00 19.86 C ANISOU 6509 C THR B 348 2743 2281 2521 -34 -403 359 C ATOM 6510 O THR B 348 -29.530 -21.876 148.500 1.00 19.02 O ANISOU 6510 O THR B 348 2629 2185 2412 -39 -383 338 O ATOM 6511 CB THR B 348 -27.303 -24.089 147.802 1.00 25.39 C ANISOU 6511 CB THR B 348 3377 2973 3295 -30 -474 341 C ATOM 6512 OG1 THR B 348 -26.884 -22.786 147.398 1.00 25.64 O ANISOU 6512 OG1 THR B 348 3395 3018 3329 -36 -474 313 O ATOM 6513 CG2 THR B 348 -26.788 -25.144 146.815 1.00 24.17 C ANISOU 6513 CG2 THR B 348 3176 2813 3195 -24 -490 338 C ATOM 6514 N GLY B 349 -29.450 -23.379 150.188 1.00 16.47 N ANISOU 6514 N GLY B 349 2363 1844 2048 -29 -410 381 N ATOM 6515 CA GLY B 349 -29.879 -22.448 151.227 1.00 16.40 C ANISOU 6515 CA GLY B 349 2407 1842 1982 -26 -394 381 C ATOM 6516 C GLY B 349 -31.234 -21.823 150.951 1.00 21.39 C ANISOU 6516 C GLY B 349 3039 2482 2606 -29 -333 383 C ATOM 6517 O GLY B 349 -32.226 -22.536 150.762 1.00 21.38 O ANISOU 6517 O GLY B 349 3029 2478 2617 -30 -297 407 O ATOM 6518 N ILE B 350 -31.284 -20.474 150.890 1.00 17.61 N ANISOU 6518 N ILE B 350 2568 2012 2111 -31 -321 358 N ATOM 6519 CA ILE B 350 -32.533 -19.745 150.625 1.00 17.19 C ANISOU 6519 CA ILE B 350 2514 1966 2050 -31 -264 357 C ATOM 6520 C ILE B 350 -32.905 -19.804 149.131 1.00 19.87 C ANISOU 6520 C ILE B 350 2793 2310 2446 -39 -244 349 C ATOM 6521 O ILE B 350 -34.017 -19.425 148.757 1.00 18.72 O ANISOU 6521 O ILE B 350 2638 2169 2305 -40 -197 353 O ATOM 6522 CB ILE B 350 -32.448 -18.266 151.138 1.00 20.41 C ANISOU 6522 CB ILE B 350 2957 2379 2420 -28 -261 332 C ATOM 6523 CG1 ILE B 350 -31.428 -17.437 150.304 1.00 20.39 C ANISOU 6523 CG1 ILE B 350 2921 2378 2449 -37 -295 299 C ATOM 6524 CG2 ILE B 350 -32.123 -18.220 152.652 1.00 21.66 C ANISOU 6524 CG2 ILE B 350 3181 2533 2516 -18 -283 338 C ATOM 6525 CD1 ILE B 350 -31.503 -15.901 150.537 1.00 27.47 C ANISOU 6525 CD1 ILE B 350 3841 3276 3320 -37 -286 273 C ATOM 6526 N TYR B 351 -31.965 -20.264 148.281 1.00 16.00 N ANISOU 6526 N TYR B 351 2263 1817 1998 -44 -279 338 N ATOM 6527 CA TYR B 351 -32.173 -20.293 146.835 1.00 14.50 C ANISOU 6527 CA TYR B 351 2019 1632 1857 -49 -264 327 C ATOM 6528 C TYR B 351 -32.741 -21.640 146.344 1.00 17.51 C ANISOU 6528 C TYR B 351 2376 2006 2270 -49 -253 349 C ATOM 6529 O TYR B 351 -32.781 -21.886 145.138 1.00 16.73 O ANISOU 6529 O TYR B 351 2235 1910 2213 -53 -250 339 O ATOM 6530 CB TYR B 351 -30.866 -19.937 146.087 1.00 14.92 C ANISOU 6530 CB TYR B 351 2041 1690 1939 -53 -302 301 C ATOM 6531 CG TYR B 351 -30.241 -18.637 146.555 1.00 16.03 C ANISOU 6531 CG TYR B 351 2202 1833 2055 -56 -318 280 C ATOM 6532 CD1 TYR B 351 -30.825 -17.410 146.252 1.00 17.66 C ANISOU 6532 CD1 TYR B 351 2410 2046 2254 -59 -288 266 C ATOM 6533 CD2 TYR B 351 -29.053 -18.633 147.279 1.00 17.06 C ANISOU 6533 CD2 TYR B 351 2351 1959 2173 -55 -367 273 C ATOM 6534 CE1 TYR B 351 -30.260 -16.212 146.687 1.00 17.64 C ANISOU 6534 CE1 TYR B 351 2429 2043 2231 -62 -305 246 C ATOM 6535 CE2 TYR B 351 -28.471 -17.440 147.709 1.00 17.96 C ANISOU 6535 CE2 TYR B 351 2485 2073 2268 -59 -386 253 C ATOM 6536 CZ TYR B 351 -29.080 -16.230 147.412 1.00 24.05 C ANISOU 6536 CZ TYR B 351 3258 2848 3031 -63 -355 239 C ATOM 6537 OH TYR B 351 -28.510 -15.053 147.828 1.00 23.61 O ANISOU 6537 OH TYR B 351 3222 2789 2958 -68 -376 218 O ATOM 6538 N GLN B 352 -33.243 -22.482 147.276 1.00 14.54 N ANISOU 6538 N GLN B 352 2030 1621 1873 -46 -246 378 N ATOM 6539 CA GLN B 352 -33.860 -23.765 146.910 1.00 14.42 C ANISOU 6539 CA GLN B 352 1995 1596 1890 -48 -236 401 C ATOM 6540 C GLN B 352 -35.204 -23.540 146.193 1.00 19.32 C ANISOU 6540 C GLN B 352 2592 2220 2529 -53 -189 406 C ATOM 6541 O GLN B 352 -36.187 -23.136 146.827 1.00 20.10 O ANISOU 6541 O GLN B 352 2714 2323 2602 -53 -150 422 O ATOM 6542 CB GLN B 352 -34.040 -24.660 148.148 1.00 16.01 C ANISOU 6542 CB GLN B 352 2235 1784 2062 -44 -240 435 C ATOM 6543 CG GLN B 352 -32.721 -25.118 148.760 1.00 24.15 C ANISOU 6543 CG GLN B 352 3286 2809 3083 -38 -294 434 C ATOM 6544 CD GLN B 352 -32.936 -25.912 150.019 1.00 30.64 C ANISOU 6544 CD GLN B 352 4151 3619 3871 -33 -296 469 C ATOM 6545 OE1 GLN B 352 -33.313 -27.088 149.985 1.00 27.25 O ANISOU 6545 OE1 GLN B 352 3715 3176 3464 -35 -294 496 O ATOM 6546 NE2 GLN B 352 -32.659 -25.298 151.160 1.00 11.04 N ANISOU 6546 NE2 GLN B 352 1719 1143 1335 -27 -304 470 N ATOM 6547 N SER B 353 -35.223 -23.742 144.848 1.00 15.06 N ANISOU 6547 N SER B 353 2006 1681 2035 -57 -191 391 N ATOM 6548 CA SER B 353 -36.407 -23.485 144.011 1.00 14.44 C ANISOU 6548 CA SER B 353 1901 1607 1979 -62 -154 392 C ATOM 6549 C SER B 353 -37.593 -24.404 144.353 1.00 17.62 C ANISOU 6549 C SER B 353 2305 1997 2392 -66 -127 426 C ATOM 6550 O SER B 353 -38.744 -24.040 144.098 1.00 17.61 O ANISOU 6550 O SER B 353 2293 2001 2399 -70 -89 433 O ATOM 6551 CB SER B 353 -36.054 -23.607 142.532 1.00 17.94 C ANISOU 6551 CB SER B 353 2300 2052 2464 -63 -169 369 C ATOM 6552 OG SER B 353 -35.547 -24.894 142.226 1.00 28.98 O ANISOU 6552 OG SER B 353 3684 3436 3891 -62 -199 373 O ATOM 6553 N LYS B 354 -37.318 -25.589 144.924 1.00 13.05 N ANISOU 6553 N LYS B 354 1739 1402 1816 -66 -147 448 N ATOM 6554 CA LYS B 354 -38.387 -26.513 145.335 1.00 12.43 C ANISOU 6554 CA LYS B 354 1664 1311 1749 -72 -123 484 C ATOM 6555 C LYS B 354 -39.048 -26.042 146.653 1.00 15.19 C ANISOU 6555 C LYS B 354 2054 1666 2051 -69 -87 510 C ATOM 6556 O LYS B 354 -40.092 -26.572 147.045 1.00 14.85 O ANISOU 6556 O LYS B 354 2013 1615 2015 -74 -55 543 O ATOM 6557 CB LYS B 354 -37.844 -27.952 145.475 1.00 14.26 C ANISOU 6557 CB LYS B 354 1896 1521 2002 -72 -158 500 C ATOM 6558 CG LYS B 354 -37.412 -28.575 144.139 1.00 23.16 C ANISOU 6558 CG LYS B 354 2982 2639 3180 -73 -187 478 C ATOM 6559 CD LYS B 354 -36.627 -29.891 144.334 1.00 31.35 C ANISOU 6559 CD LYS B 354 4023 3654 4233 -69 -228 487 C ATOM 6560 CE LYS B 354 -37.382 -30.932 145.120 1.00 44.70 C ANISOU 6560 CE LYS B 354 5729 5324 5933 -75 -218 529 C ATOM 6561 NZ LYS B 354 -36.552 -32.142 145.366 1.00 55.37 N ANISOU 6561 NZ LYS B 354 7088 6652 7296 -70 -261 538 N ATOM 6562 N GLN B 355 -38.449 -25.018 147.315 1.00 10.21 N ANISOU 6562 N GLN B 355 1456 1048 1374 -61 -91 494 N ATOM 6563 CA GLN B 355 -38.988 -24.456 148.558 1.00 9.37 C ANISOU 6563 CA GLN B 355 1394 949 1216 -54 -57 512 C ATOM 6564 C GLN B 355 -39.480 -23.011 148.351 1.00 13.85 C ANISOU 6564 C GLN B 355 1961 1533 1768 -50 -25 490 C ATOM 6565 O GLN B 355 -39.778 -22.313 149.324 1.00 12.71 O ANISOU 6565 O GLN B 355 1856 1397 1577 -42 0 495 O ATOM 6566 CB GLN B 355 -37.946 -24.523 149.684 1.00 10.18 C ANISOU 6566 CB GLN B 355 1545 1050 1272 -46 -90 513 C ATOM 6567 CG GLN B 355 -37.590 -25.957 150.088 1.00 18.86 C ANISOU 6567 CG GLN B 355 2652 2132 2382 -48 -117 542 C ATOM 6568 CD GLN B 355 -36.630 -26.007 151.254 1.00 31.94 C ANISOU 6568 CD GLN B 355 4359 3787 3990 -39 -151 546 C ATOM 6569 OE1 GLN B 355 -36.150 -24.978 151.750 1.00 26.11 O ANISOU 6569 OE1 GLN B 355 3650 3061 3211 -31 -158 525 O ATOM 6570 NE2 GLN B 355 -36.324 -27.208 151.711 1.00 24.77 N ANISOU 6570 NE2 GLN B 355 3463 2863 3087 -38 -174 574 N ATOM 6571 N CYS B 356 -39.576 -22.571 147.078 1.00 10.91 N ANISOU 6571 N CYS B 356 1546 1166 1434 -55 -26 466 N ATOM 6572 CA CYS B 356 -40.119 -21.256 146.736 1.00 11.27 C ANISOU 6572 CA CYS B 356 1585 1224 1473 -52 4 447 C ATOM 6573 C CYS B 356 -41.395 -21.415 145.920 1.00 15.30 C ANISOU 6573 C CYS B 356 2055 1734 2024 -58 39 459 C ATOM 6574 O CYS B 356 -41.571 -22.434 145.247 1.00 15.46 O ANISOU 6574 O CYS B 356 2044 1744 2085 -66 27 469 O ATOM 6575 CB CYS B 356 -39.083 -20.413 145.992 1.00 11.53 C ANISOU 6575 CB CYS B 356 1606 1264 1511 -52 -28 409 C ATOM 6576 SG CYS B 356 -37.653 -19.934 146.996 1.00 15.58 S ANISOU 6576 SG CYS B 356 2165 1777 1976 -46 -68 392 S ATOM 6577 N ALA B 357 -42.287 -20.409 145.968 1.00 11.76 N ANISOU 6577 N ALA B 357 1607 1295 1566 -53 80 457 N ATOM 6578 CA ALA B 357 -43.529 -20.435 145.192 1.00 11.46 C ANISOU 6578 CA ALA B 357 1530 1257 1568 -57 112 467 C ATOM 6579 C ALA B 357 -43.232 -20.591 143.694 1.00 15.75 C ANISOU 6579 C ALA B 357 2028 1799 2158 -65 82 446 C ATOM 6580 O ALA B 357 -42.317 -19.952 143.185 1.00 15.60 O ANISOU 6580 O ALA B 357 2008 1786 2133 -63 57 416 O ATOM 6581 CB ALA B 357 -44.323 -19.163 145.436 1.00 11.93 C ANISOU 6581 CB ALA B 357 1598 1328 1609 -47 154 462 C ATOM 6582 N GLU B 358 -43.948 -21.516 143.011 1.00 12.18 N ANISOU 6582 N GLU B 358 1540 1337 1750 -74 84 462 N ATOM 6583 CA GLU B 358 -43.729 -21.777 141.576 1.00 11.39 C ANISOU 6583 CA GLU B 358 1401 1235 1692 -80 56 442 C ATOM 6584 C GLU B 358 -45.016 -21.566 140.779 1.00 14.49 C ANISOU 6584 C GLU B 358 1757 1629 2121 -84 81 448 C ATOM 6585 O GLU B 358 -46.059 -21.337 141.368 1.00 13.78 O ANISOU 6585 O GLU B 358 1668 1540 2028 -83 120 470 O ATOM 6586 CB GLU B 358 -43.182 -23.204 141.356 1.00 12.59 C ANISOU 6586 CB GLU B 358 1544 1372 1868 -87 20 448 C ATOM 6587 CG GLU B 358 -44.154 -24.302 141.766 1.00 18.57 C ANISOU 6587 CG GLU B 358 2294 2113 2650 -96 36 485 C ATOM 6588 CD GLU B 358 -43.693 -25.711 141.449 1.00 29.75 C ANISOU 6588 CD GLU B 358 3700 3510 4096 -102 -1 490 C ATOM 6589 OE1 GLU B 358 -42.471 -25.910 141.246 1.00 14.40 O ANISOU 6589 OE1 GLU B 358 1764 1565 2143 -98 -38 469 O ATOM 6590 OE2 GLU B 358 -44.548 -26.625 141.440 1.00 25.13 O ANISOU 6590 OE2 GLU B 358 3098 2908 3544 -112 7 516 O ATOM 6591 N LEU B 359 -44.944 -21.675 139.424 1.00 11.60 N ANISOU 6591 N LEU B 359 1357 1262 1788 -88 58 428 N ATOM 6592 CA LEU B 359 -46.122 -21.467 138.558 1.00 11.37 C ANISOU 6592 CA LEU B 359 1292 1233 1795 -91 74 432 C ATOM 6593 C LEU B 359 -47.266 -22.423 138.926 1.00 15.11 C ANISOU 6593 C LEU B 359 1750 1693 2300 -100 92 467 C ATOM 6594 O LEU B 359 -47.048 -23.631 139.061 1.00 14.98 O ANISOU 6594 O LEU B 359 1733 1661 2300 -108 72 479 O ATOM 6595 CB LEU B 359 -45.747 -21.627 137.069 1.00 11.01 C ANISOU 6595 CB LEU B 359 1219 1188 1776 -93 39 406 C ATOM 6596 CG LEU B 359 -44.621 -20.708 136.548 1.00 15.08 C ANISOU 6596 CG LEU B 359 1744 1717 2267 -85 22 374 C ATOM 6597 CD1 LEU B 359 -44.308 -21.010 135.102 1.00 15.20 C ANISOU 6597 CD1 LEU B 359 1734 1733 2307 -86 -8 352 C ATOM 6598 CD2 LEU B 359 -44.986 -19.241 136.710 1.00 14.95 C ANISOU 6598 CD2 LEU B 359 1736 1714 2231 -78 51 368 C ATOM 6599 N GLY B 360 -48.463 -21.862 139.127 1.00 11.22 N ANISOU 6599 N GLY B 360 1243 1204 1816 -99 131 484 N ATOM 6600 CA GLY B 360 -49.641 -22.631 139.531 1.00 10.72 C ANISOU 6600 CA GLY B 360 1160 1128 1785 -108 156 520 C ATOM 6601 C GLY B 360 -50.782 -22.582 138.534 1.00 13.65 C ANISOU 6601 C GLY B 360 1485 1497 2207 -114 160 524 C ATOM 6602 O GLY B 360 -51.593 -23.507 138.474 1.00 13.03 O ANISOU 6602 O GLY B 360 1380 1402 2170 -127 161 549 O ATOM 6603 N PHE B 361 -50.859 -21.495 137.738 1.00 10.63 N ANISOU 6603 N PHE B 361 1091 1127 1822 -106 159 499 N ATOM 6604 CA PHE B 361 -51.927 -21.331 136.734 1.00 10.83 C ANISOU 6604 CA PHE B 361 1073 1150 1893 -109 159 500 C ATOM 6605 C PHE B 361 -51.732 -22.305 135.545 1.00 15.46 C ANISOU 6605 C PHE B 361 1635 1722 2515 -121 109 487 C ATOM 6606 O PHE B 361 -52.663 -22.518 134.761 1.00 14.83 O ANISOU 6606 O PHE B 361 1520 1636 2480 -127 101 492 O ATOM 6607 CB PHE B 361 -51.983 -19.874 136.234 1.00 12.21 C ANISOU 6607 CB PHE B 361 1247 1341 2050 -96 170 479 C ATOM 6608 CG PHE B 361 -50.847 -19.494 135.312 1.00 13.59 C ANISOU 6608 CG PHE B 361 1433 1523 2206 -92 132 442 C ATOM 6609 CD1 PHE B 361 -49.610 -19.113 135.824 1.00 16.48 C ANISOU 6609 CD1 PHE B 361 1837 1898 2527 -85 127 426 C ATOM 6610 CD2 PHE B 361 -51.015 -19.507 133.929 1.00 14.97 C ANISOU 6610 CD2 PHE B 361 1581 1698 2409 -94 103 426 C ATOM 6611 CE1 PHE B 361 -48.555 -18.784 134.970 1.00 17.05 C ANISOU 6611 CE1 PHE B 361 1916 1977 2587 -82 95 395 C ATOM 6612 CE2 PHE B 361 -49.960 -19.171 133.079 1.00 17.60 C ANISOU 6612 CE2 PHE B 361 1925 2039 2723 -89 73 395 C ATOM 6613 CZ PHE B 361 -48.736 -18.821 133.603 1.00 15.70 C ANISOU 6613 CZ PHE B 361 1718 1806 2441 -84 71 381 C ATOM 6614 N ILE B 362 -50.517 -22.888 135.416 1.00 11.69 N ANISOU 6614 N ILE B 362 1181 1242 2020 -121 75 469 N ATOM 6615 CA ILE B 362 -50.221 -23.847 134.349 1.00 11.43 C ANISOU 6615 CA ILE B 362 1131 1195 2016 -128 29 453 C ATOM 6616 C ILE B 362 -50.851 -25.225 134.644 1.00 15.53 C ANISOU 6616 C ILE B 362 1635 1689 2577 -144 21 480 C ATOM 6617 O ILE B 362 -50.623 -26.181 133.902 1.00 14.08 O ANISOU 6617 O ILE B 362 1441 1489 2419 -150 -19 469 O ATOM 6618 CB ILE B 362 -48.684 -23.945 134.074 1.00 14.20 C ANISOU 6618 CB ILE B 362 1508 1551 2335 -121 -2 423 C ATOM 6619 CG1 ILE B 362 -47.918 -24.466 135.320 1.00 14.36 C ANISOU 6619 CG1 ILE B 362 1560 1566 2329 -121 3 436 C ATOM 6620 CG2 ILE B 362 -48.128 -22.596 133.593 1.00 14.85 C ANISOU 6620 CG2 ILE B 362 1600 1656 2385 -108 2 396 C ATOM 6621 CD1 ILE B 362 -46.405 -24.837 135.045 1.00 17.47 C ANISOU 6621 CD1 ILE B 362 1974 1961 2702 -114 -34 410 C ATOM 6622 N ILE B 363 -51.647 -25.315 135.734 1.00 13.24 N ANISOU 6622 N ILE B 363 1342 1395 2292 -150 60 517 N ATOM 6623 CA ILE B 363 -52.383 -26.530 136.086 1.00 14.07 C ANISOU 6623 CA ILE B 363 1429 1476 2441 -167 60 550 C ATOM 6624 C ILE B 363 -53.887 -26.222 136.120 1.00 19.66 C ANISOU 6624 C ILE B 363 2099 2182 3187 -173 93 577 C ATOM 6625 O ILE B 363 -54.314 -25.326 136.854 1.00 20.28 O ANISOU 6625 O ILE B 363 2183 2277 3243 -164 139 592 O ATOM 6626 CB ILE B 363 -51.882 -27.116 137.451 1.00 17.85 C ANISOU 6626 CB ILE B 363 1941 1948 2892 -168 77 576 C ATOM 6627 CG1 ILE B 363 -50.349 -27.330 137.441 1.00 18.02 C ANISOU 6627 CG1 ILE B 363 1999 1972 2877 -160 43 549 C ATOM 6628 CG2 ILE B 363 -52.632 -28.423 137.801 1.00 18.77 C ANISOU 6628 CG2 ILE B 363 2039 2037 3058 -188 76 614 C ATOM 6629 CD1 ILE B 363 -49.725 -27.478 138.831 1.00 22.45 C ANISOU 6629 CD1 ILE B 363 2599 2534 3395 -155 61 568 C ATOM 6630 N LYS B 364 -54.680 -26.920 135.282 1.00 16.03 N ANISOU 6630 N LYS B 364 1601 1704 2786 -188 67 582 N ATOM 6631 CA LYS B 364 -56.125 -26.696 135.213 1.00 15.75 C ANISOU 6631 CA LYS B 364 1523 1666 2796 -195 92 608 C ATOM 6632 C LYS B 364 -56.892 -28.018 135.355 1.00 19.52 C ANISOU 6632 C LYS B 364 1971 2113 3333 -219 82 641 C ATOM 6633 O LYS B 364 -56.573 -28.996 134.671 1.00 16.79 O ANISOU 6633 O LYS B 364 1621 1745 3013 -229 33 628 O ATOM 6634 CB LYS B 364 -56.501 -25.987 133.900 1.00 17.74 C ANISOU 6634 CB LYS B 364 1749 1926 3065 -190 68 580 C ATOM 6635 CG LYS B 364 -57.967 -25.563 133.829 1.00 27.79 C ANISOU 6635 CG LYS B 364 2977 3200 4384 -194 95 605 C ATOM 6636 CD LYS B 364 -58.283 -24.882 132.510 1.00 38.64 C ANISOU 6636 CD LYS B 364 4329 4581 5772 -187 66 577 C ATOM 6637 CE LYS B 364 -59.715 -24.412 132.443 1.00 49.76 C ANISOU 6637 CE LYS B 364 5690 5990 7227 -190 91 601 C ATOM 6638 NZ LYS B 364 -59.999 -23.699 131.170 1.00 56.36 N ANISOU 6638 NZ LYS B 364 6507 6833 8073 -181 60 575 N ATOM 6639 N ASP B 365 -57.900 -28.047 136.263 1.00 18.77 N ANISOU 6639 N ASP B 365 1856 2016 3261 -226 130 686 N ATOM 6640 CA ASP B 365 -58.729 -29.243 136.523 1.00 19.72 C ANISOU 6640 CA ASP B 365 1944 2106 3442 -251 129 726 C ATOM 6641 C ASP B 365 -57.874 -30.471 136.942 1.00 23.09 C ANISOU 6641 C ASP B 365 2402 2511 3862 -261 103 732 C ATOM 6642 O ASP B 365 -58.202 -31.603 136.595 1.00 22.79 O ANISOU 6642 O ASP B 365 2342 2441 3878 -281 70 744 O ATOM 6643 CB ASP B 365 -59.624 -29.574 135.301 1.00 21.94 C ANISOU 6643 CB ASP B 365 2175 2370 3793 -265 89 718 C ATOM 6644 CG ASP B 365 -60.566 -28.443 134.905 1.00 33.07 C ANISOU 6644 CG ASP B 365 3550 3799 5217 -256 113 718 C ATOM 6645 OD1 ASP B 365 -60.870 -27.590 135.773 1.00 33.19 O ANISOU 6645 OD1 ASP B 365 3570 3835 5205 -243 171 737 O ATOM 6646 OD2 ASP B 365 -61.038 -28.443 133.748 1.00 41.36 O ANISOU 6646 OD2 ASP B 365 4569 4841 6307 -261 72 699 O ATOM 6647 N GLY B 366 -56.795 -30.215 137.687 1.00 20.43 N ANISOU 6647 N GLY B 366 2114 2189 3461 -246 116 724 N ATOM 6648 CA GLY B 366 -55.923 -31.266 138.210 1.00 20.93 C ANISOU 6648 CA GLY B 366 2209 2233 3511 -251 95 731 C ATOM 6649 C GLY B 366 -54.922 -31.814 137.205 1.00 25.55 C ANISOU 6649 C GLY B 366 2807 2805 4097 -249 30 688 C ATOM 6650 O GLY B 366 -54.231 -32.800 137.491 1.00 25.42 O ANISOU 6650 O GLY B 366 2811 2768 4079 -254 6 692 O ATOM 6651 N TYR B 367 -54.824 -31.179 136.018 1.00 21.98 N ANISOU 6651 N TYR B 367 2341 2364 3644 -240 4 647 N ATOM 6652 CA TYR B 367 -53.898 -31.631 134.968 1.00 21.91 C ANISOU 6652 CA TYR B 367 2344 2347 3635 -235 -54 604 C ATOM 6653 C TYR B 367 -53.131 -30.448 134.339 1.00 23.78 C ANISOU 6653 C TYR B 367 2597 2614 3822 -213 -58 561 C ATOM 6654 O TYR B 367 -53.606 -29.314 134.381 1.00 23.36 O ANISOU 6654 O TYR B 367 2536 2585 3754 -206 -26 562 O ATOM 6655 CB TYR B 367 -54.653 -32.430 133.885 1.00 24.31 C ANISOU 6655 CB TYR B 367 2610 2622 4004 -251 -97 598 C ATOM 6656 CG TYR B 367 -55.169 -33.767 134.378 1.00 27.69 C ANISOU 6656 CG TYR B 367 3025 3013 4484 -274 -105 635 C ATOM 6657 CD1 TYR B 367 -54.349 -34.892 134.389 1.00 30.10 C ANISOU 6657 CD1 TYR B 367 3352 3291 4793 -277 -142 627 C ATOM 6658 CD2 TYR B 367 -56.471 -33.904 134.848 1.00 29.08 C ANISOU 6658 CD2 TYR B 367 3164 3178 4706 -293 -74 679 C ATOM 6659 CE1 TYR B 367 -54.809 -36.119 134.867 1.00 32.30 C ANISOU 6659 CE1 TYR B 367 3620 3533 5121 -299 -151 663 C ATOM 6660 CE2 TYR B 367 -56.942 -35.125 135.334 1.00 30.63 C ANISOU 6660 CE2 TYR B 367 3347 3338 4951 -316 -80 717 C ATOM 6661 CZ TYR B 367 -56.108 -36.232 135.337 1.00 40.51 C ANISOU 6661 CZ TYR B 367 4624 4562 6207 -319 -119 709 C ATOM 6662 OH TYR B 367 -56.570 -37.442 135.804 1.00 43.64 O ANISOU 6662 OH TYR B 367 5008 4919 6654 -343 -126 748 O ATOM 6663 N PRO B 368 -51.920 -30.693 133.748 1.00 18.78 N ANISOU 6663 N PRO B 368 1988 1982 3166 -202 -97 524 N ATOM 6664 CA PRO B 368 -51.174 -29.579 133.128 1.00 17.46 C ANISOU 6664 CA PRO B 368 1834 1844 2955 -183 -99 486 C ATOM 6665 C PRO B 368 -52.003 -28.838 132.078 1.00 19.89 C ANISOU 6665 C PRO B 368 2114 2162 3282 -182 -103 472 C ATOM 6666 O PRO B 368 -52.615 -29.468 131.215 1.00 20.48 O ANISOU 6666 O PRO B 368 2163 2218 3401 -191 -134 466 O ATOM 6667 CB PRO B 368 -49.955 -30.270 132.503 1.00 19.06 C ANISOU 6667 CB PRO B 368 2057 2038 3148 -175 -144 453 C ATOM 6668 CG PRO B 368 -49.810 -31.544 133.255 1.00 24.05 C ANISOU 6668 CG PRO B 368 2697 2641 3800 -186 -154 477 C ATOM 6669 CD PRO B 368 -51.191 -31.973 133.622 1.00 20.06 C ANISOU 6669 CD PRO B 368 2164 2117 3342 -206 -137 516 C ATOM 6670 N TYR B 369 -52.058 -27.502 132.181 1.00 15.10 N ANISOU 6670 N TYR B 369 1511 1584 2644 -170 -71 467 N ATOM 6671 CA TYR B 369 -52.826 -26.658 131.255 1.00 13.92 C ANISOU 6671 CA TYR B 369 1335 1445 2507 -167 -72 456 C ATOM 6672 C TYR B 369 -52.032 -26.471 129.940 1.00 17.80 C ANISOU 6672 C TYR B 369 1836 1946 2982 -155 -111 413 C ATOM 6673 O TYR B 369 -51.586 -25.358 129.629 1.00 16.57 O ANISOU 6673 O TYR B 369 1692 1814 2791 -141 -101 395 O ATOM 6674 CB TYR B 369 -53.129 -25.287 131.918 1.00 14.49 C ANISOU 6674 CB TYR B 369 1412 1542 2550 -157 -22 467 C ATOM 6675 CG TYR B 369 -54.240 -24.490 131.257 1.00 14.86 C ANISOU 6675 CG TYR B 369 1427 1597 2622 -155 -14 469 C ATOM 6676 CD1 TYR B 369 -54.910 -24.981 130.138 1.00 16.80 C ANISOU 6676 CD1 TYR B 369 1642 1829 2913 -163 -51 462 C ATOM 6677 CD2 TYR B 369 -54.658 -23.270 131.783 1.00 15.11 C ANISOU 6677 CD2 TYR B 369 1458 1647 2635 -145 30 480 C ATOM 6678 CE1 TYR B 369 -55.939 -24.258 129.533 1.00 18.32 C ANISOU 6678 CE1 TYR B 369 1804 2028 3130 -161 -47 465 C ATOM 6679 CE2 TYR B 369 -55.687 -22.538 131.188 1.00 15.93 C ANISOU 6679 CE2 TYR B 369 1531 1756 2764 -142 38 483 C ATOM 6680 CZ TYR B 369 -56.319 -23.031 130.058 1.00 23.52 C ANISOU 6680 CZ TYR B 369 2462 2706 3771 -150 -2 476 C ATOM 6681 OH TYR B 369 -57.333 -22.314 129.471 1.00 24.24 O ANISOU 6681 OH TYR B 369 2520 2801 3887 -147 2 480 O ATOM 6682 N LYS B 370 -51.839 -27.577 129.185 1.00 15.01 N ANISOU 6682 N LYS B 370 1478 1571 2654 -160 -156 397 N ATOM 6683 CA LYS B 370 -51.024 -27.585 127.961 1.00 14.65 C ANISOU 6683 CA LYS B 370 1444 1532 2591 -147 -193 356 C ATOM 6684 C LYS B 370 -51.647 -26.759 126.824 1.00 18.68 C ANISOU 6684 C LYS B 370 1936 2055 3105 -141 -203 341 C ATOM 6685 O LYS B 370 -50.923 -26.259 125.965 1.00 18.59 O ANISOU 6685 O LYS B 370 1940 2061 3064 -126 -216 311 O ATOM 6686 CB LYS B 370 -50.768 -29.030 127.490 1.00 16.40 C ANISOU 6686 CB LYS B 370 1667 1724 2841 -152 -238 344 C ATOM 6687 CG LYS B 370 -49.900 -29.843 128.447 1.00 19.16 C ANISOU 6687 CG LYS B 370 2039 2061 3181 -154 -236 353 C ATOM 6688 CD LYS B 370 -49.608 -31.228 127.891 1.00 23.01 C ANISOU 6688 CD LYS B 370 2529 2518 3697 -156 -283 337 C ATOM 6689 CE LYS B 370 -48.686 -32.014 128.791 1.00 25.64 C ANISOU 6689 CE LYS B 370 2885 2839 4020 -155 -283 346 C ATOM 6690 NZ LYS B 370 -48.327 -33.325 128.200 1.00 25.30 N ANISOU 6690 NZ LYS B 370 2846 2764 4004 -154 -329 327 N ATOM 6691 N SER B 371 -52.988 -26.649 126.798 1.00 14.68 N ANISOU 6691 N SER B 371 1398 1540 2638 -152 -197 363 N ATOM 6692 CA SER B 371 -53.696 -25.959 125.713 1.00 13.67 C ANISOU 6692 CA SER B 371 1251 1422 2521 -147 -211 351 C ATOM 6693 C SER B 371 -53.883 -24.442 125.981 1.00 16.31 C ANISOU 6693 C SER B 371 1586 1783 2828 -137 -170 359 C ATOM 6694 O SER B 371 -54.518 -23.751 125.173 1.00 15.81 O ANISOU 6694 O SER B 371 1506 1728 2773 -132 -178 353 O ATOM 6695 CB SER B 371 -55.048 -26.616 125.458 1.00 17.41 C ANISOU 6695 CB SER B 371 1688 1871 3057 -164 -232 369 C ATOM 6696 OG SER B 371 -55.879 -26.538 126.606 1.00 26.99 O ANISOU 6696 OG SER B 371 2879 3079 4295 -177 -191 409 O ATOM 6697 N ARG B 372 -53.321 -23.923 127.102 1.00 11.27 N ANISOU 6697 N ARG B 372 967 1157 2157 -133 -129 370 N ATOM 6698 CA ARG B 372 -53.486 -22.506 127.457 1.00 10.57 C ANISOU 6698 CA ARG B 372 881 1091 2043 -123 -90 377 C ATOM 6699 C ARG B 372 -52.921 -21.579 126.369 1.00 14.13 C ANISOU 6699 C ARG B 372 1344 1561 2463 -107 -105 348 C ATOM 6700 O ARG B 372 -51.735 -21.665 126.031 1.00 12.65 O ANISOU 6700 O ARG B 372 1181 1381 2243 -100 -120 324 O ATOM 6701 CB ARG B 372 -52.832 -22.194 128.817 1.00 9.01 C ANISOU 6701 CB ARG B 372 710 902 1812 -120 -51 389 C ATOM 6702 CG ARG B 372 -53.145 -20.775 129.325 1.00 16.02 C ANISOU 6702 CG ARG B 372 1601 1808 2678 -110 -9 398 C ATOM 6703 CD ARG B 372 -52.261 -20.377 130.491 1.00 19.22 C ANISOU 6703 CD ARG B 372 2041 2222 3040 -104 21 400 C ATOM 6704 NE ARG B 372 -52.613 -19.051 131.020 1.00 18.64 N ANISOU 6704 NE ARG B 372 1972 2162 2947 -94 60 407 N ATOM 6705 CZ ARG B 372 -52.099 -17.909 130.565 1.00 25.61 C ANISOU 6705 CZ ARG B 372 2869 3060 3802 -82 62 387 C ATOM 6706 NH1 ARG B 372 -51.240 -17.916 129.552 1.00 9.60 N ANISOU 6706 NH1 ARG B 372 849 1038 1762 -80 28 361 N ATOM 6707 NH2 ARG B 372 -52.458 -16.751 131.105 1.00 9.68 N ANISOU 6707 NH2 ARG B 372 857 1051 1770 -72 97 394 N ATOM 6708 N PRO B 373 -53.744 -20.630 125.849 1.00 11.56 N ANISOU 6708 N PRO B 373 1001 1245 2148 -102 -98 351 N ATOM 6709 CA PRO B 373 -53.225 -19.696 124.846 1.00 11.22 C ANISOU 6709 CA PRO B 373 970 1220 2074 -88 -109 328 C ATOM 6710 C PRO B 373 -52.257 -18.687 125.455 1.00 14.15 C ANISOU 6710 C PRO B 373 1369 1608 2398 -78 -77 323 C ATOM 6711 O PRO B 373 -52.397 -18.318 126.626 1.00 13.69 O ANISOU 6711 O PRO B 373 1316 1551 2336 -79 -41 341 O ATOM 6712 CB PRO B 373 -54.497 -19.007 124.306 1.00 13.24 C ANISOU 6712 CB PRO B 373 1196 1476 2358 -85 -109 339 C ATOM 6713 CG PRO B 373 -55.654 -19.819 124.854 1.00 17.88 C ANISOU 6713 CG PRO B 373 1752 2044 2998 -100 -106 365 C ATOM 6714 CD PRO B 373 -55.169 -20.392 126.123 1.00 13.39 C ANISOU 6714 CD PRO B 373 1199 1470 2421 -107 -81 378 C ATOM 6715 N TYR B 374 -51.255 -18.271 124.684 1.00 9.45 N ANISOU 6715 N TYR B 374 794 1026 1770 -68 -91 299 N ATOM 6716 CA TYR B 374 -50.326 -17.243 125.125 1.00 8.78 C ANISOU 6716 CA TYR B 374 733 957 1646 -61 -66 294 C ATOM 6717 C TYR B 374 -51.006 -15.868 125.077 1.00 12.93 C ANISOU 6717 C TYR B 374 1252 1491 2171 -53 -42 303 C ATOM 6718 O TYR B 374 -51.727 -15.571 124.122 1.00 12.48 O ANISOU 6718 O TYR B 374 1178 1435 2129 -49 -58 303 O ATOM 6719 CB TYR B 374 -49.064 -17.246 124.244 1.00 9.45 C ANISOU 6719 CB TYR B 374 836 1053 1701 -54 -87 268 C ATOM 6720 CG TYR B 374 -48.157 -18.436 124.482 1.00 10.40 C ANISOU 6720 CG TYR B 374 968 1166 1817 -57 -104 258 C ATOM 6721 CD1 TYR B 374 -48.330 -19.622 123.774 1.00 12.08 C ANISOU 6721 CD1 TYR B 374 1172 1368 2051 -59 -138 247 C ATOM 6722 CD2 TYR B 374 -47.069 -18.346 125.346 1.00 10.76 C ANISOU 6722 CD2 TYR B 374 1034 1217 1839 -57 -90 255 C ATOM 6723 CE1 TYR B 374 -47.484 -20.713 123.972 1.00 12.79 C ANISOU 6723 CE1 TYR B 374 1272 1448 2138 -60 -155 237 C ATOM 6724 CE2 TYR B 374 -46.200 -19.421 125.531 1.00 11.78 C ANISOU 6724 CE2 TYR B 374 1172 1339 1965 -59 -107 246 C ATOM 6725 CZ TYR B 374 -46.411 -20.604 124.843 1.00 19.38 C ANISOU 6725 CZ TYR B 374 2125 2289 2949 -60 -138 237 C ATOM 6726 OH TYR B 374 -45.557 -21.664 125.022 1.00 19.06 O ANISOU 6726 OH TYR B 374 2094 2240 2908 -59 -156 227 O ATOM 6727 N ASP B 375 -50.817 -15.052 126.118 1.00 9.86 N ANISOU 6727 N ASP B 375 877 1106 1764 -51 -7 312 N ATOM 6728 CA ASP B 375 -51.384 -13.701 126.145 1.00 9.96 C ANISOU 6728 CA ASP B 375 887 1124 1774 -42 17 319 C ATOM 6729 C ASP B 375 -50.534 -12.747 125.317 1.00 15.11 C ANISOU 6729 C ASP B 375 1555 1788 2398 -34 9 302 C ATOM 6730 O ASP B 375 -49.333 -12.622 125.563 1.00 14.39 O ANISOU 6730 O ASP B 375 1487 1703 2277 -35 10 290 O ATOM 6731 CB ASP B 375 -51.515 -13.192 127.588 1.00 11.44 C ANISOU 6731 CB ASP B 375 1087 1309 1952 -41 57 332 C ATOM 6732 CG ASP B 375 -52.444 -14.028 128.446 1.00 16.81 C ANISOU 6732 CG ASP B 375 1749 1978 2660 -47 72 354 C ATOM 6733 OD1 ASP B 375 -53.530 -14.413 127.946 1.00 16.03 O ANISOU 6733 OD1 ASP B 375 1619 1873 2600 -50 63 366 O ATOM 6734 OD2 ASP B 375 -52.125 -14.236 129.632 1.00 20.89 O ANISOU 6734 OD2 ASP B 375 2285 2493 3161 -50 95 362 O ATOM 6735 N LEU B 376 -51.143 -12.118 124.287 1.00 13.07 N ANISOU 6735 N LEU B 376 1284 1534 2149 -27 -2 302 N ATOM 6736 CA LEU B 376 -50.432 -11.184 123.401 1.00 13.04 C ANISOU 6736 CA LEU B 376 1294 1541 2120 -19 -9 291 C ATOM 6737 C LEU B 376 -50.742 -9.738 123.773 1.00 15.78 C ANISOU 6737 C LEU B 376 1646 1887 2461 -11 19 300 C ATOM 6738 O LEU B 376 -49.829 -8.955 124.015 1.00 15.83 O ANISOU 6738 O LEU B 376 1675 1898 2442 -10 31 293 O ATOM 6739 CB LEU B 376 -50.802 -11.452 121.921 1.00 13.62 C ANISOU 6739 CB LEU B 376 1356 1619 2202 -14 -43 285 C ATOM 6740 CG LEU B 376 -49.934 -12.496 121.175 1.00 19.07 C ANISOU 6740 CG LEU B 376 2053 2313 2878 -17 -72 266 C ATOM 6741 CD1 LEU B 376 -49.872 -13.807 121.930 1.00 19.86 C ANISOU 6741 CD1 LEU B 376 2150 2404 2993 -27 -78 265 C ATOM 6742 CD2 LEU B 376 -50.452 -12.726 119.774 1.00 21.21 C ANISOU 6742 CD2 LEU B 376 2315 2587 3156 -10 -106 260 C ATOM 6743 N PHE B 377 -52.031 -9.385 123.827 1.00 11.89 N ANISOU 6743 N PHE B 377 1132 1388 1996 -5 28 314 N ATOM 6744 CA PHE B 377 -52.458 -8.046 124.224 1.00 10.54 C ANISOU 6744 CA PHE B 377 965 1214 1825 5 56 323 C ATOM 6745 C PHE B 377 -53.828 -8.116 124.895 1.00 12.50 C ANISOU 6745 C PHE B 377 1189 1453 2108 9 77 341 C ATOM 6746 O PHE B 377 -54.816 -8.488 124.251 1.00 11.11 O ANISOU 6746 O PHE B 377 984 1275 1964 10 60 350 O ATOM 6747 CB PHE B 377 -52.505 -7.100 123.002 1.00 11.87 C ANISOU 6747 CB PHE B 377 1134 1388 1990 14 41 321 C ATOM 6748 CG PHE B 377 -52.110 -5.667 123.306 1.00 12.57 C ANISOU 6748 CG PHE B 377 1243 1474 2060 22 64 321 C ATOM 6749 CD1 PHE B 377 -52.646 -4.996 124.403 1.00 15.76 C ANISOU 6749 CD1 PHE B 377 1649 1868 2472 29 97 329 C ATOM 6750 CD2 PHE B 377 -51.287 -4.957 122.440 1.00 13.49 C ANISOU 6750 CD2 PHE B 377 1375 1597 2154 23 52 315 C ATOM 6751 CE1 PHE B 377 -52.280 -3.676 124.683 1.00 16.31 C ANISOU 6751 CE1 PHE B 377 1739 1931 2526 36 115 327 C ATOM 6752 CE2 PHE B 377 -50.939 -3.628 122.709 1.00 15.87 C ANISOU 6752 CE2 PHE B 377 1694 1892 2443 29 71 316 C ATOM 6753 CZ PHE B 377 -51.439 -2.997 123.827 1.00 14.24 C ANISOU 6753 CZ PHE B 377 1492 1674 2245 35 100 320 C ATOM 6754 N LEU B 378 -53.887 -7.782 126.200 1.00 8.68 N ANISOU 6754 N LEU B 378 717 965 1618 12 113 347 N ATOM 6755 CA LEU B 378 -55.136 -7.831 126.969 1.00 8.30 C ANISOU 6755 CA LEU B 378 646 910 1600 17 141 366 C ATOM 6756 C LEU B 378 -55.674 -6.429 127.217 1.00 12.75 C ANISOU 6756 C LEU B 378 1212 1469 2165 35 169 370 C ATOM 6757 O LEU B 378 -54.889 -5.484 127.341 1.00 12.38 O ANISOU 6757 O LEU B 378 1194 1422 2089 40 175 359 O ATOM 6758 CB LEU B 378 -54.915 -8.562 128.318 1.00 7.95 C ANISOU 6758 CB LEU B 378 613 862 1545 10 165 371 C ATOM 6759 CG LEU B 378 -54.234 -9.947 128.237 1.00 11.10 C ANISOU 6759 CG LEU B 378 1016 1263 1940 -7 139 365 C ATOM 6760 CD1 LEU B 378 -53.998 -10.512 129.615 1.00 10.07 C ANISOU 6760 CD1 LEU B 378 902 1130 1796 -12 165 373 C ATOM 6761 CD2 LEU B 378 -55.057 -10.919 127.388 1.00 13.64 C ANISOU 6761 CD2 LEU B 378 1300 1580 2301 -14 111 374 C ATOM 6762 N SER B 379 -57.026 -6.295 127.357 1.00 9.99 N ANISOU 6762 N SER B 379 829 1113 1853 44 186 389 N ATOM 6763 CA SER B 379 -57.676 -4.988 127.574 1.00 9.64 C ANISOU 6763 CA SER B 379 783 1063 1817 65 214 394 C ATOM 6764 C SER B 379 -57.150 -4.265 128.835 1.00 14.88 C ANISOU 6764 C SER B 379 1484 1723 2447 73 252 386 C ATOM 6765 O SER B 379 -57.201 -3.041 128.897 1.00 16.21 O ANISOU 6765 O SER B 379 1666 1886 2609 88 267 382 O ATOM 6766 CB SER B 379 -59.192 -5.142 127.640 1.00 12.88 C ANISOU 6766 CB SER B 379 1150 1469 2277 73 228 416 C ATOM 6767 OG SER B 379 -59.596 -5.837 128.809 1.00 23.11 O ANISOU 6767 OG SER B 379 2437 2763 3580 70 262 429 O ATOM 6768 N GLU B 380 -56.608 -5.029 129.823 1.00 11.35 N ANISOU 6768 N GLU B 380 1055 1278 1978 63 265 384 N ATOM 6769 CA GLU B 380 -55.990 -4.438 131.029 1.00 10.69 C ANISOU 6769 CA GLU B 380 1013 1192 1857 70 295 374 C ATOM 6770 C GLU B 380 -54.933 -3.437 130.638 1.00 13.88 C ANISOU 6770 C GLU B 380 1448 1593 2232 71 279 354 C ATOM 6771 O GLU B 380 -55.001 -2.278 131.044 1.00 13.56 O ANISOU 6771 O GLU B 380 1426 1544 2181 86 299 348 O ATOM 6772 CB GLU B 380 -55.349 -5.528 131.913 1.00 11.83 C ANISOU 6772 CB GLU B 380 1175 1341 1980 56 298 374 C ATOM 6773 CG GLU B 380 -56.322 -6.547 132.442 1.00 20.84 C ANISOU 6773 CG GLU B 380 2288 2482 3147 53 318 396 C ATOM 6774 CD GLU B 380 -56.550 -7.728 131.531 1.00 24.11 C ANISOU 6774 CD GLU B 380 2669 2899 3594 36 283 405 C ATOM 6775 OE1 GLU B 380 -57.211 -7.552 130.485 1.00 14.60 O ANISOU 6775 OE1 GLU B 380 1432 1693 2421 38 264 409 O ATOM 6776 OE2 GLU B 380 -56.117 -8.844 131.891 1.00 16.50 O ANISOU 6776 OE2 GLU B 380 1710 1936 2623 21 274 408 O ATOM 6777 N GLU B 381 -53.919 -3.895 129.858 1.00 10.60 N ANISOU 6777 N GLU B 381 1039 1184 1803 54 242 343 N ATOM 6778 CA GLU B 381 -52.796 -3.059 129.431 1.00 9.82 C ANISOU 6778 CA GLU B 381 967 1084 1679 51 225 327 C ATOM 6779 C GLU B 381 -53.278 -1.768 128.753 1.00 12.36 C ANISOU 6779 C GLU B 381 1284 1399 2015 66 227 329 C ATOM 6780 O GLU B 381 -52.779 -0.696 129.070 1.00 12.41 O ANISOU 6780 O GLU B 381 1317 1395 2003 71 236 319 O ATOM 6781 CB GLU B 381 -51.863 -3.848 128.496 1.00 10.74 C ANISOU 6781 CB GLU B 381 1080 1212 1789 35 187 320 C ATOM 6782 CG GLU B 381 -50.633 -3.064 128.061 1.00 17.44 C ANISOU 6782 CG GLU B 381 1953 2060 2613 30 172 306 C ATOM 6783 CD GLU B 381 -49.724 -3.793 127.087 1.00 32.22 C ANISOU 6783 CD GLU B 381 3821 3945 4478 17 140 299 C ATOM 6784 OE1 GLU B 381 -49.693 -5.046 127.122 1.00 21.71 O ANISOU 6784 OE1 GLU B 381 2479 2620 3151 9 129 300 O ATOM 6785 OE2 GLU B 381 -49.001 -3.108 126.327 1.00 16.74 O ANISOU 6785 OE2 GLU B 381 1868 1986 2507 14 127 294 O ATOM 6786 N VAL B 382 -54.286 -1.873 127.854 1.00 9.35 N ANISOU 6786 N VAL B 382 868 1019 1666 72 218 342 N ATOM 6787 CA VAL B 382 -54.842 -0.703 127.146 1.00 9.44 C ANISOU 6787 CA VAL B 382 872 1023 1694 87 217 347 C ATOM 6788 C VAL B 382 -55.303 0.377 128.137 1.00 15.18 C ANISOU 6788 C VAL B 382 1613 1734 2419 106 254 347 C ATOM 6789 O VAL B 382 -55.006 1.563 127.939 1.00 15.21 O ANISOU 6789 O VAL B 382 1635 1727 2415 114 255 340 O ATOM 6790 CB VAL B 382 -55.980 -1.106 126.163 1.00 12.93 C ANISOU 6790 CB VAL B 382 1271 1468 2173 91 199 363 C ATOM 6791 CG1 VAL B 382 -56.662 0.130 125.571 1.00 12.81 C ANISOU 6791 CG1 VAL B 382 1248 1442 2176 110 201 371 C ATOM 6792 CG2 VAL B 382 -55.450 -2.009 125.061 1.00 12.41 C ANISOU 6792 CG2 VAL B 382 1198 1414 2102 75 159 360 C ATOM 6793 N HIS B 383 -55.976 -0.040 129.240 1.00 11.85 N ANISOU 6793 N HIS B 383 1186 1312 2004 113 286 352 N ATOM 6794 CA HIS B 383 -56.413 0.893 130.281 1.00 11.58 C ANISOU 6794 CA HIS B 383 1169 1265 1965 134 326 349 C ATOM 6795 C HIS B 383 -55.218 1.522 131.006 1.00 14.40 C ANISOU 6795 C HIS B 383 1575 1614 2280 130 329 328 C ATOM 6796 O HIS B 383 -55.230 2.723 131.274 1.00 15.02 O ANISOU 6796 O HIS B 383 1676 1677 2354 146 343 320 O ATOM 6797 CB HIS B 383 -57.346 0.197 131.290 1.00 12.54 C ANISOU 6797 CB HIS B 383 1275 1391 2100 142 362 362 C ATOM 6798 CG HIS B 383 -58.678 -0.181 130.723 1.00 16.31 C ANISOU 6798 CG HIS B 383 1700 1870 2626 149 364 384 C ATOM 6799 ND1 HIS B 383 -59.610 0.783 130.361 1.00 18.17 N ANISOU 6799 ND1 HIS B 383 1916 2097 2891 171 375 392 N ATOM 6800 CD2 HIS B 383 -59.243 -1.404 130.591 1.00 18.49 C ANISOU 6800 CD2 HIS B 383 1942 2157 2928 137 359 400 C ATOM 6801 CE1 HIS B 383 -60.673 0.115 129.942 1.00 18.01 C ANISOU 6801 CE1 HIS B 383 1847 2081 2914 171 372 412 C ATOM 6802 NE2 HIS B 383 -60.501 -1.205 130.058 1.00 18.47 N ANISOU 6802 NE2 HIS B 383 1895 2151 2972 150 362 418 N ATOM 6803 N PHE B 384 -54.172 0.712 131.313 1.00 9.42 N ANISOU 6803 N PHE B 384 964 993 1623 110 314 319 N ATOM 6804 CA PHE B 384 -52.988 1.214 132.028 1.00 8.41 C ANISOU 6804 CA PHE B 384 881 858 1458 105 312 300 C ATOM 6805 C PHE B 384 -52.110 2.112 131.151 1.00 12.65 C ANISOU 6805 C PHE B 384 1430 1388 1990 97 284 290 C ATOM 6806 O PHE B 384 -51.410 2.984 131.672 1.00 11.94 O ANISOU 6806 O PHE B 384 1374 1284 1879 98 286 275 O ATOM 6807 CB PHE B 384 -52.173 0.062 132.629 1.00 9.21 C ANISOU 6807 CB PHE B 384 994 970 1534 87 303 295 C ATOM 6808 CG PHE B 384 -52.897 -0.687 133.723 1.00 9.63 C ANISOU 6808 CG PHE B 384 1046 1027 1585 95 334 305 C ATOM 6809 CD1 PHE B 384 -53.273 -0.044 134.899 1.00 11.94 C ANISOU 6809 CD1 PHE B 384 1366 1311 1861 113 370 300 C ATOM 6810 CD2 PHE B 384 -53.118 -2.054 133.622 1.00 10.80 C ANISOU 6810 CD2 PHE B 384 1169 1188 1745 82 327 319 C ATOM 6811 CE1 PHE B 384 -53.942 -0.734 135.908 1.00 12.85 C ANISOU 6811 CE1 PHE B 384 1480 1431 1971 121 403 312 C ATOM 6812 CE2 PHE B 384 -53.762 -2.752 134.649 1.00 13.98 C ANISOU 6812 CE2 PHE B 384 1571 1594 2146 88 358 331 C ATOM 6813 CZ PHE B 384 -54.173 -2.087 135.783 1.00 12.12 C ANISOU 6813 CZ PHE B 384 1361 1352 1893 107 398 329 C ATOM 6814 N LEU B 385 -52.158 1.917 129.818 1.00 9.36 N ANISOU 6814 N LEU B 385 986 979 1592 90 259 300 N ATOM 6815 CA LEU B 385 -51.448 2.796 128.883 1.00 9.20 C ANISOU 6815 CA LEU B 385 973 952 1569 84 237 296 C ATOM 6816 C LEU B 385 -52.088 4.190 128.888 1.00 13.99 C ANISOU 6816 C LEU B 385 1587 1538 2189 104 253 298 C ATOM 6817 O LEU B 385 -51.382 5.194 129.029 1.00 13.45 O ANISOU 6817 O LEU B 385 1547 1455 2110 103 249 287 O ATOM 6818 CB LEU B 385 -51.465 2.202 127.455 1.00 8.80 C ANISOU 6818 CB LEU B 385 894 916 1532 75 209 307 C ATOM 6819 CG LEU B 385 -50.578 0.964 127.231 1.00 12.83 C ANISOU 6819 CG LEU B 385 1402 1444 2028 56 187 302 C ATOM 6820 CD1 LEU B 385 -50.943 0.260 125.936 1.00 12.65 C ANISOU 6820 CD1 LEU B 385 1350 1436 2021 53 164 313 C ATOM 6821 CD2 LEU B 385 -49.103 1.336 127.242 1.00 14.73 C ANISOU 6821 CD2 LEU B 385 1668 1683 2244 41 174 290 C ATOM 6822 N LYS B 386 -53.444 4.248 128.819 1.00 11.02 N ANISOU 6822 N LYS B 386 1185 1160 1840 124 270 311 N ATOM 6823 CA LYS B 386 -54.176 5.515 128.891 1.00 11.36 C ANISOU 6823 CA LYS B 386 1232 1183 1900 147 288 313 C ATOM 6824 C LYS B 386 -54.061 6.129 130.278 1.00 14.96 C ANISOU 6824 C LYS B 386 1724 1623 2337 159 317 296 C ATOM 6825 O LYS B 386 -53.885 7.338 130.398 1.00 14.76 O ANISOU 6825 O LYS B 386 1723 1577 2310 169 321 287 O ATOM 6826 CB LYS B 386 -55.654 5.320 128.510 1.00 14.20 C ANISOU 6826 CB LYS B 386 1552 1547 2297 165 299 331 C ATOM 6827 CG LYS B 386 -55.871 5.068 127.016 1.00 23.31 C ANISOU 6827 CG LYS B 386 2676 2710 3471 158 265 346 C ATOM 6828 CD LYS B 386 -57.358 4.997 126.654 1.00 29.95 C ANISOU 6828 CD LYS B 386 3475 3551 4353 177 272 365 C ATOM 6829 CE LYS B 386 -58.009 3.722 127.135 1.00 38.92 C ANISOU 6829 CE LYS B 386 4584 4702 5503 173 283 372 C ATOM 6830 NZ LYS B 386 -59.461 3.702 126.830 1.00 50.19 N ANISOU 6830 NZ LYS B 386 5967 6127 6975 190 289 391 N ATOM 6831 N ALA B 387 -54.083 5.278 131.338 1.00 10.99 N ANISOU 6831 N ALA B 387 1229 1130 1818 157 336 291 N ATOM 6832 CA ALA B 387 -53.967 5.747 132.722 1.00 10.73 C ANISOU 6832 CA ALA B 387 1233 1084 1759 170 364 274 C ATOM 6833 C ALA B 387 -52.652 6.492 132.954 1.00 12.72 C ANISOU 6833 C ALA B 387 1528 1322 1984 158 344 253 C ATOM 6834 O ALA B 387 -52.648 7.537 133.605 1.00 11.92 O ANISOU 6834 O ALA B 387 1458 1199 1874 173 358 238 O ATOM 6835 CB ALA B 387 -54.084 4.576 133.687 1.00 11.59 C ANISOU 6835 CB ALA B 387 1343 1209 1851 166 383 276 C ATOM 6836 N GLU B 388 -51.526 5.960 132.408 1.00 8.98 N ANISOU 6836 N GLU B 388 1054 859 1499 131 311 252 N ATOM 6837 CA GLU B 388 -50.215 6.606 132.560 1.00 9.10 C ANISOU 6837 CA GLU B 388 1104 861 1494 116 289 234 C ATOM 6838 C GLU B 388 -50.187 7.960 131.856 1.00 13.90 C ANISOU 6838 C GLU B 388 1716 1446 2119 121 281 235 C ATOM 6839 O GLU B 388 -49.725 8.943 132.434 1.00 13.83 O ANISOU 6839 O GLU B 388 1742 1413 2100 124 280 218 O ATOM 6840 CB GLU B 388 -49.086 5.701 132.029 1.00 10.02 C ANISOU 6840 CB GLU B 388 1212 996 1601 87 258 236 C ATOM 6841 CG GLU B 388 -47.717 6.370 132.086 1.00 16.12 C ANISOU 6841 CG GLU B 388 2012 1755 2359 70 234 221 C ATOM 6842 CD GLU B 388 -46.569 5.580 131.489 1.00 26.80 C ANISOU 6842 CD GLU B 388 3352 3124 3706 44 206 224 C ATOM 6843 OE1 GLU B 388 -46.730 4.358 131.272 1.00 15.62 O ANISOU 6843 OE1 GLU B 388 1914 1731 2289 39 204 232 O ATOM 6844 OE2 GLU B 388 -45.486 6.176 131.291 1.00 14.21 O ANISOU 6844 OE2 GLU B 388 1771 1520 2109 29 186 217 O ATOM 6845 N LEU B 389 -50.681 8.013 130.602 1.00 10.68 N ANISOU 6845 N LEU B 389 1275 1044 1737 122 272 254 N ATOM 6846 CA LEU B 389 -50.718 9.260 129.825 1.00 10.18 C ANISOU 6846 CA LEU B 389 1215 960 1693 128 263 259 C ATOM 6847 C LEU B 389 -51.561 10.331 130.523 1.00 13.94 C ANISOU 6847 C LEU B 389 1709 1410 2178 156 289 251 C ATOM 6848 O LEU B 389 -51.204 11.512 130.497 1.00 13.03 O ANISOU 6848 O LEU B 389 1617 1268 2067 159 283 244 O ATOM 6849 CB LEU B 389 -51.263 8.994 128.409 1.00 9.83 C ANISOU 6849 CB LEU B 389 1132 930 1671 128 249 283 C ATOM 6850 CG LEU B 389 -50.385 8.109 127.514 1.00 13.76 C ANISOU 6850 CG LEU B 389 1616 1451 2160 102 222 290 C ATOM 6851 CD1 LEU B 389 -51.175 7.553 126.372 1.00 13.29 C ANISOU 6851 CD1 LEU B 389 1520 1409 2120 107 213 310 C ATOM 6852 CD2 LEU B 389 -49.165 8.880 127.000 1.00 16.17 C ANISOU 6852 CD2 LEU B 389 1939 1746 2458 85 202 288 C ATOM 6853 N TYR B 390 -52.676 9.919 131.159 1.00 11.40 N ANISOU 6853 N TYR B 390 1374 1094 1862 178 319 254 N ATOM 6854 CA TYR B 390 -53.574 10.861 131.837 1.00 11.62 C ANISOU 6854 CA TYR B 390 1417 1100 1900 210 349 246 C ATOM 6855 C TYR B 390 -53.002 11.322 133.180 1.00 17.65 C ANISOU 6855 C TYR B 390 2229 1845 2631 215 361 219 C ATOM 6856 O TYR B 390 -53.146 12.492 133.538 1.00 18.92 O ANISOU 6856 O TYR B 390 2417 1977 2796 233 370 205 O ATOM 6857 CB TYR B 390 -54.992 10.247 132.026 1.00 11.65 C ANISOU 6857 CB TYR B 390 1385 1118 1923 232 380 261 C ATOM 6858 CG TYR B 390 -55.674 9.841 130.728 1.00 11.39 C ANISOU 6858 CG TYR B 390 1303 1099 1924 230 365 287 C ATOM 6859 CD1 TYR B 390 -55.388 10.495 129.531 1.00 12.78 C ANISOU 6859 CD1 TYR B 390 1474 1267 2116 223 335 296 C ATOM 6860 CD2 TYR B 390 -56.679 8.877 130.717 1.00 12.04 C ANISOU 6860 CD2 TYR B 390 1347 1202 2027 237 380 303 C ATOM 6861 CE1 TYR B 390 -56.004 10.122 128.336 1.00 12.40 C ANISOU 6861 CE1 TYR B 390 1384 1232 2094 222 318 319 C ATOM 6862 CE2 TYR B 390 -57.322 8.512 129.532 1.00 12.63 C ANISOU 6862 CE2 TYR B 390 1378 1288 2133 235 361 325 C ATOM 6863 CZ TYR B 390 -56.982 9.140 128.342 1.00 18.82 C ANISOU 6863 CZ TYR B 390 2160 2065 2926 229 329 332 C ATOM 6864 OH TYR B 390 -57.608 8.785 127.170 1.00 17.80 O ANISOU 6864 OH TYR B 390 1993 1948 2824 228 307 353 O ATOM 6865 N ALA B 391 -52.352 10.400 133.931 1.00 13.84 N ANISOU 6865 N ALA B 391 1762 1380 2119 199 360 209 N ATOM 6866 CA ALA B 391 -51.777 10.727 135.246 1.00 13.08 C ANISOU 6866 CA ALA B 391 1714 1268 1986 203 367 182 C ATOM 6867 C ALA B 391 -50.560 11.650 135.120 1.00 13.94 C ANISOU 6867 C ALA B 391 1856 1352 2088 186 334 166 C ATOM 6868 O ALA B 391 -50.310 12.465 136.010 1.00 13.15 O ANISOU 6868 O ALA B 391 1798 1226 1970 196 338 142 O ATOM 6869 CB ALA B 391 -51.392 9.455 135.979 1.00 13.64 C ANISOU 6869 CB ALA B 391 1790 1363 2028 190 370 180 C ATOM 6870 N ARG B 392 -49.815 11.535 134.009 1.00 8.61 N ANISOU 6870 N ARG B 392 1160 684 1427 159 302 178 N ATOM 6871 CA ARG B 392 -48.606 12.332 133.791 1.00 8.38 C ANISOU 6871 CA ARG B 392 1154 634 1397 138 270 168 C ATOM 6872 C ARG B 392 -48.908 13.677 133.101 1.00 14.42 C ANISOU 6872 C ARG B 392 1920 1368 2190 148 267 173 C ATOM 6873 O ARG B 392 -47.990 14.471 132.859 1.00 14.84 O ANISOU 6873 O ARG B 392 1990 1399 2248 131 242 167 O ATOM 6874 CB ARG B 392 -47.569 11.534 132.997 1.00 7.41 C ANISOU 6874 CB ARG B 392 1009 534 1273 105 241 179 C ATOM 6875 CG ARG B 392 -47.054 10.300 133.747 1.00 9.15 C ANISOU 6875 CG ARG B 392 1234 777 1465 93 237 172 C ATOM 6876 CD ARG B 392 -46.016 9.556 132.951 1.00 10.40 C ANISOU 6876 CD ARG B 392 1370 956 1625 63 209 182 C ATOM 6877 NE ARG B 392 -44.777 10.321 132.820 1.00 12.86 N ANISOU 6877 NE ARG B 392 1699 1249 1939 42 181 173 N ATOM 6878 CZ ARG B 392 -43.727 9.905 132.124 1.00 17.64 C ANISOU 6878 CZ ARG B 392 2287 1867 2548 16 157 181 C ATOM 6879 NH1 ARG B 392 -43.767 8.747 131.482 1.00 5.71 N ANISOU 6879 NH1 ARG B 392 716 437 1015 16 154 173 N ATOM 6880 NH2 ARG B 392 -42.636 10.653 132.050 1.00 9.02 N ANISOU 6880 NH2 ARG B 392 1209 757 1463 -4 134 175 N ATOM 6881 N GLY B 393 -50.191 13.930 132.823 1.00 10.57 N ANISOU 6881 N GLY B 393 1414 880 1724 176 292 185 N ATOM 6882 CA GLY B 393 -50.631 15.178 132.206 1.00 10.25 C ANISOU 6882 CA GLY B 393 1373 809 1712 190 290 192 C ATOM 6883 C GLY B 393 -50.241 15.305 130.747 1.00 13.96 C ANISOU 6883 C GLY B 393 1817 1284 2203 170 264 217 C ATOM 6884 O GLY B 393 -50.296 16.397 130.182 1.00 14.12 O ANISOU 6884 O GLY B 393 1842 1278 2246 175 256 224 O ATOM 6885 N PHE B 394 -49.843 14.187 130.123 1.00 10.86 N ANISOU 6885 N PHE B 394 1397 926 1804 149 251 231 N ATOM 6886 CA PHE B 394 -49.468 14.164 128.706 1.00 10.36 C ANISOU 6886 CA PHE B 394 1308 873 1755 131 229 255 C ATOM 6887 C PHE B 394 -50.700 14.367 127.830 1.00 13.78 C ANISOU 6887 C PHE B 394 1712 1308 2214 153 237 278 C ATOM 6888 O PHE B 394 -50.649 15.122 126.859 1.00 13.25 O ANISOU 6888 O PHE B 394 1641 1229 2165 152 223 295 O ATOM 6889 CB PHE B 394 -48.763 12.837 128.356 1.00 12.03 C ANISOU 6889 CB PHE B 394 1501 1122 1950 106 215 261 C ATOM 6890 CG PHE B 394 -47.281 12.796 128.694 1.00 14.03 C ANISOU 6890 CG PHE B 394 1775 1372 2185 78 196 248 C ATOM 6891 CD1 PHE B 394 -46.804 13.351 129.876 1.00 17.63 C ANISOU 6891 CD1 PHE B 394 2267 1804 2629 77 197 223 C ATOM 6892 CD2 PHE B 394 -46.387 12.100 127.888 1.00 16.04 C ANISOU 6892 CD2 PHE B 394 2010 1649 2434 53 177 259 C ATOM 6893 CE1 PHE B 394 -45.443 13.302 130.192 1.00 18.86 C ANISOU 6893 CE1 PHE B 394 2438 1956 2772 51 175 211 C ATOM 6894 CE2 PHE B 394 -45.029 12.029 128.220 1.00 19.14 C ANISOU 6894 CE2 PHE B 394 2417 2040 2815 28 160 248 C ATOM 6895 CZ PHE B 394 -44.568 12.624 129.372 1.00 17.43 C ANISOU 6895 CZ PHE B 394 2234 1799 2590 26 157 225 C ATOM 6896 N ILE B 395 -51.823 13.706 128.192 1.00 10.43 N ANISOU 6896 N ILE B 395 1268 900 1795 174 259 279 N ATOM 6897 CA ILE B 395 -53.114 13.879 127.516 1.00 10.95 C ANISOU 6897 CA ILE B 395 1305 967 1891 198 266 298 C ATOM 6898 C ILE B 395 -54.213 14.073 128.569 1.00 15.91 C ANISOU 6898 C ILE B 395 1934 1584 2527 230 301 287 C ATOM 6899 O ILE B 395 -54.165 13.445 129.627 1.00 15.06 O ANISOU 6899 O ILE B 395 1837 1486 2399 231 320 271 O ATOM 6900 CB ILE B 395 -53.429 12.661 126.581 1.00 14.13 C ANISOU 6900 CB ILE B 395 1667 1406 2297 188 254 318 C ATOM 6901 CG1 ILE B 395 -52.299 12.436 125.552 1.00 14.63 C ANISOU 6901 CG1 ILE B 395 1731 1482 2348 159 223 327 C ATOM 6902 CG2 ILE B 395 -54.805 12.837 125.881 1.00 15.15 C ANISOU 6902 CG2 ILE B 395 1762 1534 2459 213 257 338 C ATOM 6903 CD1 ILE B 395 -52.431 11.128 124.746 1.00 21.99 C ANISOU 6903 CD1 ILE B 395 2630 2449 3276 148 209 340 C ATOM 6904 N ALA B 396 -55.192 14.956 128.292 1.00 13.70 N ANISOU 6904 N ALA B 396 1646 1284 2277 258 311 296 N ATOM 6905 CA ALA B 396 -56.308 15.183 129.214 1.00 13.32 C ANISOU 6905 CA ALA B 396 1595 1226 2240 292 348 288 C ATOM 6906 C ALA B 396 -57.228 13.960 129.255 1.00 15.60 C ANISOU 6906 C ALA B 396 1843 1547 2539 298 364 301 C ATOM 6907 O ALA B 396 -57.613 13.436 128.207 1.00 15.12 O ANISOU 6907 O ALA B 396 1744 1504 2496 291 345 323 O ATOM 6908 CB ALA B 396 -57.093 16.417 128.793 1.00 14.38 C ANISOU 6908 CB ALA B 396 1726 1329 2408 321 351 297 C ATOM 6909 N GLY B 397 -57.515 13.480 130.458 1.00 11.31 N ANISOU 6909 N GLY B 397 1307 1010 1980 309 397 287 N ATOM 6910 CA GLY B 397 -58.364 12.312 130.649 1.00 11.27 C ANISOU 6910 CA GLY B 397 1264 1033 1985 313 416 300 C ATOM 6911 C GLY B 397 -58.496 11.900 132.097 1.00 15.21 C ANISOU 6911 C GLY B 397 1783 1537 2460 323 454 284 C ATOM 6912 O GLY B 397 -57.824 12.458 132.971 1.00 15.06 O ANISOU 6912 O GLY B 397 1810 1501 2410 326 462 260 O ATOM 6913 N ASP B 398 -59.385 10.927 132.371 1.00 12.03 N ANISOU 6913 N ASP B 398 1344 1156 2070 330 478 298 N ATOM 6914 CA ASP B 398 -59.616 10.440 133.729 1.00 12.17 C ANISOU 6914 CA ASP B 398 1377 1181 2065 341 520 289 C ATOM 6915 C ASP B 398 -58.669 9.277 134.050 1.00 16.54 C ANISOU 6915 C ASP B 398 1944 1757 2584 309 505 285 C ATOM 6916 O ASP B 398 -58.931 8.132 133.657 1.00 15.79 O ANISOU 6916 O ASP B 398 1813 1685 2502 293 497 303 O ATOM 6917 CB ASP B 398 -61.090 10.015 133.909 1.00 14.37 C ANISOU 6917 CB ASP B 398 1608 1471 2380 365 557 310 C ATOM 6918 CG ASP B 398 -61.496 9.758 135.357 1.00 24.14 C ANISOU 6918 CG ASP B 398 2864 2714 3596 385 610 302 C ATOM 6919 OD1 ASP B 398 -60.592 9.612 136.214 1.00 24.51 O ANISOU 6919 OD1 ASP B 398 2958 2760 3594 375 613 282 O ATOM 6920 OD2 ASP B 398 -62.709 9.645 135.618 1.00 31.17 O ANISOU 6920 OD2 ASP B 398 3718 3608 4516 410 649 318 O ATOM 6921 N ALA B 399 -57.560 9.573 134.757 1.00 13.69 N ANISOU 6921 N ALA B 399 1636 1387 2181 299 498 260 N ATOM 6922 CA ALA B 399 -56.548 8.567 135.088 1.00 13.33 C ANISOU 6922 CA ALA B 399 1606 1358 2102 270 480 255 C ATOM 6923 C ALA B 399 -57.091 7.513 136.059 1.00 16.87 C ANISOU 6923 C ALA B 399 2047 1826 2537 275 515 262 C ATOM 6924 O ALA B 399 -56.858 6.322 135.863 1.00 16.46 O ANISOU 6924 O ALA B 399 1976 1796 2484 253 501 274 O ATOM 6925 CB ALA B 399 -55.314 9.240 135.675 1.00 14.16 C ANISOU 6925 CB ALA B 399 1767 1445 2168 261 464 227 C ATOM 6926 N LYS B 400 -57.841 7.954 137.095 1.00 13.83 N ANISOU 6926 N LYS B 400 1678 1433 2145 307 561 256 N ATOM 6927 CA LYS B 400 -58.410 7.050 138.105 1.00 13.50 C ANISOU 6927 CA LYS B 400 1632 1408 2089 316 602 266 C ATOM 6928 C LYS B 400 -59.330 5.999 137.465 1.00 17.07 C ANISOU 6928 C LYS B 400 2021 1882 2584 308 607 299 C ATOM 6929 O LYS B 400 -59.177 4.805 137.733 1.00 16.57 O ANISOU 6929 O LYS B 400 1949 1837 2511 289 607 310 O ATOM 6930 CB LYS B 400 -59.174 7.854 139.177 1.00 16.81 C ANISOU 6930 CB LYS B 400 2075 1814 2497 356 655 255 C ATOM 6931 CG LYS B 400 -59.767 6.989 140.289 1.00 25.69 C ANISOU 6931 CG LYS B 400 3201 2957 3604 367 703 267 C ATOM 6932 CD LYS B 400 -60.553 7.824 141.290 1.00 31.90 C ANISOU 6932 CD LYS B 400 4011 3731 4378 411 759 256 C ATOM 6933 CE LYS B 400 -61.232 6.968 142.327 1.00 39.05 C ANISOU 6933 CE LYS B 400 4912 4656 5268 424 813 273 C ATOM 6934 NZ LYS B 400 -61.953 7.792 143.337 1.00 43.79 N ANISOU 6934 NZ LYS B 400 5540 5246 5852 470 871 261 N ATOM 6935 N SER B 401 -60.280 6.445 136.611 1.00 13.45 N ANISOU 6935 N SER B 401 1518 1417 2173 322 609 313 N ATOM 6936 CA SER B 401 -61.228 5.538 135.951 1.00 13.32 C ANISOU 6936 CA SER B 401 1439 1418 2204 315 609 344 C ATOM 6937 C SER B 401 -60.526 4.518 135.049 1.00 16.17 C ANISOU 6937 C SER B 401 1784 1794 2567 278 560 351 C ATOM 6938 O SER B 401 -60.919 3.354 135.026 1.00 15.50 O ANISOU 6938 O SER B 401 1667 1725 2497 264 562 370 O ATOM 6939 CB SER B 401 -62.267 6.323 135.162 1.00 16.89 C ANISOU 6939 CB SER B 401 1852 1860 2706 337 612 355 C ATOM 6940 OG SER B 401 -63.272 6.848 136.018 1.00 23.59 O ANISOU 6940 OG SER B 401 2701 2698 3562 375 665 355 O ATOM 6941 N GLU B 402 -59.458 4.945 134.330 1.00 12.12 N ANISOU 6941 N GLU B 402 1293 1274 2037 261 516 336 N ATOM 6942 CA GLU B 402 -58.677 4.026 133.491 1.00 11.27 C ANISOU 6942 CA GLU B 402 1175 1180 1926 228 471 339 C ATOM 6943 C GLU B 402 -57.890 3.036 134.349 1.00 14.64 C ANISOU 6943 C GLU B 402 1627 1618 2316 209 473 333 C ATOM 6944 O GLU B 402 -57.858 1.845 134.040 1.00 13.13 O ANISOU 6944 O GLU B 402 1413 1443 2134 190 458 346 O ATOM 6945 CB GLU B 402 -57.732 4.801 132.552 1.00 12.04 C ANISOU 6945 CB GLU B 402 1292 1267 2015 216 431 327 C ATOM 6946 CG GLU B 402 -58.446 5.476 131.384 1.00 20.36 C ANISOU 6946 CG GLU B 402 2314 2313 3108 228 416 339 C ATOM 6947 CD GLU B 402 -59.134 4.525 130.413 1.00 33.31 C ANISOU 6947 CD GLU B 402 3903 3970 4784 218 395 361 C ATOM 6948 OE1 GLU B 402 -58.789 3.321 130.411 1.00 20.50 O ANISOU 6948 OE1 GLU B 402 2272 2363 3153 196 383 364 O ATOM 6949 OE2 GLU B 402 -59.981 4.997 129.623 1.00 21.17 O ANISOU 6949 OE2 GLU B 402 2334 2426 3282 231 388 374 O ATOM 6950 N TYR B 403 -57.303 3.524 135.465 1.00 12.12 N ANISOU 6950 N TYR B 403 1358 1291 1956 217 492 314 N ATOM 6951 CA TYR B 403 -56.560 2.683 136.406 1.00 11.88 C ANISOU 6951 CA TYR B 403 1357 1270 1887 203 495 307 C ATOM 6952 C TYR B 403 -57.455 1.568 136.973 1.00 16.19 C ANISOU 6952 C TYR B 403 1876 1831 2445 206 527 331 C ATOM 6953 O TYR B 403 -57.070 0.398 136.949 1.00 15.17 O ANISOU 6953 O TYR B 403 1738 1715 2312 184 510 339 O ATOM 6954 CB TYR B 403 -55.972 3.547 137.551 1.00 12.69 C ANISOU 6954 CB TYR B 403 1518 1358 1944 217 512 282 C ATOM 6955 CG TYR B 403 -55.468 2.742 138.731 1.00 13.32 C ANISOU 6955 CG TYR B 403 1630 1447 1982 211 523 278 C ATOM 6956 CD1 TYR B 403 -54.172 2.237 138.753 1.00 14.74 C ANISOU 6956 CD1 TYR B 403 1834 1631 2135 185 486 267 C ATOM 6957 CD2 TYR B 403 -56.259 2.555 139.862 1.00 14.23 C ANISOU 6957 CD2 TYR B 403 1756 1566 2084 233 573 286 C ATOM 6958 CE1 TYR B 403 -53.690 1.527 139.851 1.00 15.09 C ANISOU 6958 CE1 TYR B 403 1910 1683 2141 180 493 264 C ATOM 6959 CE2 TYR B 403 -55.794 1.835 140.960 1.00 15.21 C ANISOU 6959 CE2 TYR B 403 1914 1699 2167 228 583 284 C ATOM 6960 CZ TYR B 403 -54.505 1.326 140.953 1.00 23.44 C ANISOU 6960 CZ TYR B 403 2980 2745 3183 202 541 273 C ATOM 6961 OH TYR B 403 -54.033 0.629 142.041 1.00 24.76 O ANISOU 6961 OH TYR B 403 3182 2919 3308 198 548 272 O ATOM 6962 N GLU B 404 -58.661 1.934 137.454 1.00 12.93 N ANISOU 6962 N GLU B 404 1447 1415 2051 233 573 342 N ATOM 6963 CA GLU B 404 -59.588 0.972 138.050 1.00 12.80 C ANISOU 6963 CA GLU B 404 1402 1411 2050 237 610 367 C ATOM 6964 C GLU B 404 -60.175 0.023 137.010 1.00 17.03 C ANISOU 6964 C GLU B 404 1877 1957 2635 219 587 392 C ATOM 6965 O GLU B 404 -60.418 -1.140 137.317 1.00 16.37 O ANISOU 6965 O GLU B 404 1775 1884 2559 206 595 411 O ATOM 6966 CB GLU B 404 -60.697 1.691 138.815 1.00 14.56 C ANISOU 6966 CB GLU B 404 1622 1628 2281 273 668 373 C ATOM 6967 CG GLU B 404 -60.198 2.412 140.053 1.00 22.54 C ANISOU 6967 CG GLU B 404 2697 2631 3237 293 696 349 C ATOM 6968 CD GLU B 404 -61.285 3.043 140.894 1.00 35.82 C ANISOU 6968 CD GLU B 404 4379 4308 4922 332 759 353 C ATOM 6969 OE1 GLU B 404 -62.144 3.752 140.322 1.00 38.42 O ANISOU 6969 OE1 GLU B 404 4674 4629 5294 352 769 359 O ATOM 6970 OE2 GLU B 404 -61.218 2.915 142.136 1.00 21.91 O ANISOU 6970 OE2 GLU B 404 2657 2550 3117 346 796 348 O ATOM 6971 N ALA B 405 -60.366 0.505 135.761 1.00 14.42 N ANISOU 6971 N ALA B 405 1519 1622 2340 217 556 392 N ATOM 6972 CA ALA B 405 -60.882 -0.340 134.672 1.00 14.24 C ANISOU 6972 CA ALA B 405 1442 1606 2362 200 526 411 C ATOM 6973 C ALA B 405 -59.867 -1.434 134.297 1.00 18.49 C ANISOU 6973 C ALA B 405 1988 2153 2882 168 485 407 C ATOM 6974 O ALA B 405 -60.255 -2.565 134.005 1.00 18.40 O ANISOU 6974 O ALA B 405 1943 2150 2897 152 474 425 O ATOM 6975 CB ALA B 405 -61.209 0.511 133.457 1.00 14.67 C ANISOU 6975 CB ALA B 405 1474 1653 2448 208 499 410 C ATOM 6976 N GLY B 406 -58.579 -1.091 134.343 1.00 14.92 N ANISOU 6976 N GLY B 406 1582 1699 2388 159 462 384 N ATOM 6977 CA GLY B 406 -57.507 -2.043 134.080 1.00 14.27 C ANISOU 6977 CA GLY B 406 1511 1625 2286 132 425 378 C ATOM 6978 C GLY B 406 -57.382 -3.095 135.162 1.00 17.62 C ANISOU 6978 C GLY B 406 1947 2056 2691 124 445 386 C ATOM 6979 O GLY B 406 -57.215 -4.283 134.862 1.00 17.05 O ANISOU 6979 O GLY B 406 1857 1991 2630 104 423 396 O ATOM 6980 N VAL B 407 -57.488 -2.669 136.447 1.00 13.76 N ANISOU 6980 N VAL B 407 1491 1564 2174 141 487 383 N ATOM 6981 CA VAL B 407 -57.409 -3.588 137.596 1.00 13.46 C ANISOU 6981 CA VAL B 407 1469 1532 2112 136 511 394 C ATOM 6982 C VAL B 407 -58.610 -4.550 137.600 1.00 17.97 C ANISOU 6982 C VAL B 407 1991 2110 2727 134 533 426 C ATOM 6983 O VAL B 407 -58.429 -5.757 137.774 1.00 17.07 O ANISOU 6983 O VAL B 407 1870 2001 2615 115 524 439 O ATOM 6984 CB VAL B 407 -57.284 -2.814 138.946 1.00 17.29 C ANISOU 6984 CB VAL B 407 2004 2013 2552 159 551 382 C ATOM 6985 CG1 VAL B 407 -57.213 -3.781 140.130 1.00 17.19 C ANISOU 6985 CG1 VAL B 407 2011 2008 2511 155 576 395 C ATOM 6986 CG2 VAL B 407 -56.072 -1.887 138.935 1.00 16.73 C ANISOU 6986 CG2 VAL B 407 1981 1934 2444 158 524 350 C ATOM 6987 N ARG B 408 -59.837 -4.015 137.330 1.00 15.54 N ANISOU 6987 N ARG B 408 1646 1799 2459 152 559 439 N ATOM 6988 CA ARG B 408 -61.064 -4.828 137.280 1.00 15.47 C ANISOU 6988 CA ARG B 408 1583 1794 2500 150 581 472 C ATOM 6989 C ARG B 408 -61.026 -5.851 136.141 1.00 19.00 C ANISOU 6989 C ARG B 408 1991 2242 2984 122 531 480 C ATOM 6990 O ARG B 408 -61.514 -6.967 136.304 1.00 19.79 O ANISOU 6990 O ARG B 408 2063 2345 3111 109 536 504 O ATOM 6991 CB ARG B 408 -62.309 -3.933 137.164 1.00 16.10 C ANISOU 6991 CB ARG B 408 1630 1870 2617 177 615 482 C ATOM 6992 CG ARG B 408 -62.622 -3.171 138.443 1.00 27.55 C ANISOU 6992 CG ARG B 408 3111 3319 4037 206 675 479 C ATOM 6993 CD ARG B 408 -63.873 -2.325 138.307 1.00 37.93 C ANISOU 6993 CD ARG B 408 4390 4629 5393 235 710 490 C ATOM 6994 NE ARG B 408 -64.189 -1.626 139.555 1.00 48.41 N ANISOU 6994 NE ARG B 408 5749 5955 6690 267 772 486 N ATOM 6995 CZ ARG B 408 -64.938 -2.145 140.525 1.00 67.68 C ANISOU 6995 CZ ARG B 408 8178 8404 9133 277 827 511 C ATOM 6996 NH1 ARG B 408 -65.450 -3.363 140.398 1.00 60.27 N ANISOU 6996 NH1 ARG B 408 7194 7473 8232 256 828 543 N ATOM 6997 NH2 ARG B 408 -65.170 -1.456 141.631 1.00 54.26 N ANISOU 6997 NH2 ARG B 408 6513 6703 7399 309 883 504 N ATOM 6998 N ALA B 409 -60.436 -5.476 134.992 1.00 15.04 N ANISOU 6998 N ALA B 409 1491 1739 2484 115 483 461 N ATOM 6999 CA ALA B 409 -60.289 -6.394 133.854 1.00 14.21 C ANISOU 6999 CA ALA B 409 1357 1635 2406 91 432 464 C ATOM 7000 C ALA B 409 -59.278 -7.507 134.174 1.00 16.83 C ANISOU 7000 C ALA B 409 1714 1971 2710 69 412 459 C ATOM 7001 O ALA B 409 -59.414 -8.626 133.674 1.00 15.58 O ANISOU 7001 O ALA B 409 1528 1812 2578 50 385 470 O ATOM 7002 CB ALA B 409 -59.848 -5.627 132.618 1.00 14.55 C ANISOU 7002 CB ALA B 409 1402 1677 2449 92 391 445 C ATOM 7003 N SER B 410 -58.268 -7.200 135.032 1.00 12.95 N ANISOU 7003 N SER B 410 1274 1481 2165 72 422 443 N ATOM 7004 CA SER B 410 -57.247 -8.174 135.426 1.00 11.67 C ANISOU 7004 CA SER B 410 1138 1322 1974 54 403 438 C ATOM 7005 C SER B 410 -57.803 -9.175 136.426 1.00 15.67 C ANISOU 7005 C SER B 410 1637 1829 2488 49 434 465 C ATOM 7006 O SER B 410 -57.537 -10.368 136.309 1.00 15.03 O ANISOU 7006 O SER B 410 1547 1747 2416 30 412 473 O ATOM 7007 CB SER B 410 -56.028 -7.468 136.005 1.00 13.79 C ANISOU 7007 CB SER B 410 1461 1590 2188 59 401 414 C ATOM 7008 OG SER B 410 -54.981 -8.386 136.268 1.00 13.87 O ANISOU 7008 OG SER B 410 1494 1603 2173 41 376 408 O ATOM 7009 N PHE B 411 -58.610 -8.698 137.397 1.00 12.30 N ANISOU 7009 N PHE B 411 1213 1403 2058 68 488 479 N ATOM 7010 CA PHE B 411 -59.270 -9.582 138.363 1.00 12.13 C ANISOU 7010 CA PHE B 411 1181 1382 2045 66 526 510 C ATOM 7011 C PHE B 411 -60.295 -10.474 137.666 1.00 16.76 C ANISOU 7011 C PHE B 411 1705 1965 2697 52 517 536 C ATOM 7012 O PHE B 411 -60.470 -11.628 138.055 1.00 16.54 O ANISOU 7012 O PHE B 411 1665 1935 2683 36 521 559 O ATOM 7013 CB PHE B 411 -59.926 -8.767 139.493 1.00 13.95 C ANISOU 7013 CB PHE B 411 1429 1616 2257 93 589 518 C ATOM 7014 CG PHE B 411 -58.979 -8.409 140.622 1.00 15.26 C ANISOU 7014 CG PHE B 411 1660 1785 2355 103 604 501 C ATOM 7015 CD1 PHE B 411 -57.878 -7.586 140.397 1.00 17.19 C ANISOU 7015 CD1 PHE B 411 1945 2026 2562 105 573 466 C ATOM 7016 CD2 PHE B 411 -59.223 -8.841 141.920 1.00 17.41 C ANISOU 7016 CD2 PHE B 411 1954 2060 2600 110 649 521 C ATOM 7017 CE1 PHE B 411 -57.004 -7.264 141.435 1.00 17.63 C ANISOU 7017 CE1 PHE B 411 2061 2082 2557 113 581 450 C ATOM 7018 CE2 PHE B 411 -58.351 -8.509 142.959 1.00 19.47 C ANISOU 7018 CE2 PHE B 411 2279 2324 2796 120 658 504 C ATOM 7019 CZ PHE B 411 -57.246 -7.727 142.709 1.00 17.07 C ANISOU 7019 CZ PHE B 411 2014 2016 2457 121 622 468 C ATOM 7020 N ALA B 412 -60.917 -9.964 136.572 1.00 13.59 N ANISOU 7020 N ALA B 412 1265 1561 2336 56 498 533 N ATOM 7021 CA ALA B 412 -61.829 -10.762 135.753 1.00 13.84 C ANISOU 7021 CA ALA B 412 1238 1588 2433 41 478 553 C ATOM 7022 C ALA B 412 -61.047 -11.838 134.999 1.00 17.72 C ANISOU 7022 C ALA B 412 1731 2075 2927 15 421 544 C ATOM 7023 O ALA B 412 -61.461 -13.000 134.971 1.00 17.83 O ANISOU 7023 O ALA B 412 1716 2082 2975 -3 412 565 O ATOM 7024 CB ALA B 412 -62.571 -9.866 134.771 1.00 14.58 C ANISOU 7024 CB ALA B 412 1298 1681 2563 54 467 549 C ATOM 7025 N THR B 413 -59.856 -11.469 134.479 1.00 13.40 N ANISOU 7025 N THR B 413 1220 1531 2341 13 385 512 N ATOM 7026 CA THR B 413 -58.961 -12.398 133.789 1.00 12.85 C ANISOU 7026 CA THR B 413 1157 1459 2266 -7 333 499 C ATOM 7027 C THR B 413 -58.521 -13.551 134.729 1.00 17.48 C ANISOU 7027 C THR B 413 1762 2042 2838 -21 341 512 C ATOM 7028 O THR B 413 -58.441 -14.702 134.295 1.00 17.57 O ANISOU 7028 O THR B 413 1757 2046 2873 -40 308 517 O ATOM 7029 CB THR B 413 -57.743 -11.622 133.215 1.00 20.22 C ANISOU 7029 CB THR B 413 2128 2398 3158 -2 304 465 C ATOM 7030 OG1 THR B 413 -58.194 -10.749 132.175 1.00 18.54 O ANISOU 7030 OG1 THR B 413 1893 2186 2964 7 290 457 O ATOM 7031 CG2 THR B 413 -56.656 -12.546 132.680 1.00 19.60 C ANISOU 7031 CG2 THR B 413 2062 2318 3065 -20 258 450 C ATOM 7032 N TRP B 414 -58.273 -13.236 136.017 1.00 14.04 N ANISOU 7032 N TRP B 414 1361 1611 2362 -11 382 517 N ATOM 7033 CA TRP B 414 -57.793 -14.223 136.984 1.00 14.29 C ANISOU 7033 CA TRP B 414 1417 1640 2373 -21 390 531 C ATOM 7034 C TRP B 414 -58.913 -14.825 137.850 1.00 19.25 C ANISOU 7034 C TRP B 414 2020 2264 3029 -23 436 570 C ATOM 7035 O TRP B 414 -58.632 -15.592 138.774 1.00 19.63 O ANISOU 7035 O TRP B 414 2090 2310 3058 -30 450 586 O ATOM 7036 CB TRP B 414 -56.682 -13.629 137.856 1.00 13.06 C ANISOU 7036 CB TRP B 414 1320 1491 2152 -11 400 512 C ATOM 7037 CG TRP B 414 -55.396 -13.435 137.119 1.00 13.68 C ANISOU 7037 CG TRP B 414 1421 1571 2206 -16 352 479 C ATOM 7038 CD1 TRP B 414 -54.921 -12.270 136.592 1.00 16.22 C ANISOU 7038 CD1 TRP B 414 1757 1897 2509 -6 342 452 C ATOM 7039 CD2 TRP B 414 -54.504 -14.465 136.683 1.00 13.37 C ANISOU 7039 CD2 TRP B 414 1387 1528 2166 -33 308 470 C ATOM 7040 NE1 TRP B 414 -53.747 -12.501 135.918 1.00 15.37 N ANISOU 7040 NE1 TRP B 414 1663 1791 2387 -16 297 430 N ATOM 7041 CE2 TRP B 414 -53.473 -13.844 135.948 1.00 16.90 C ANISOU 7041 CE2 TRP B 414 1851 1980 2591 -32 275 439 C ATOM 7042 CE3 TRP B 414 -54.462 -15.858 136.863 1.00 14.47 C ANISOU 7042 CE3 TRP B 414 1517 1658 2322 -50 294 487 C ATOM 7043 CZ2 TRP B 414 -52.415 -14.567 135.389 1.00 16.15 C ANISOU 7043 CZ2 TRP B 414 1763 1883 2490 -44 232 424 C ATOM 7044 CZ3 TRP B 414 -53.410 -16.570 136.314 1.00 15.44 C ANISOU 7044 CZ3 TRP B 414 1650 1779 2440 -61 248 470 C ATOM 7045 CH2 TRP B 414 -52.408 -15.930 135.580 1.00 15.84 C ANISOU 7045 CH2 TRP B 414 1716 1836 2467 -57 218 438 C ATOM 7046 N GLY B 415 -60.165 -14.533 137.494 1.00 15.89 N ANISOU 7046 N GLY B 415 1548 1837 2651 -18 455 587 N ATOM 7047 CA GLY B 415 -61.331 -15.093 138.176 1.00 16.17 C ANISOU 7047 CA GLY B 415 1550 1869 2724 -20 499 627 C ATOM 7048 C GLY B 415 -61.451 -14.695 139.639 1.00 19.66 C ANISOU 7048 C GLY B 415 2025 2320 3125 -2 563 643 C ATOM 7049 O GLY B 415 -61.896 -15.494 140.469 1.00 18.42 O ANISOU 7049 O GLY B 415 1861 2160 2977 -9 595 676 O ATOM 7050 N VAL B 416 -61.087 -13.443 139.964 1.00 16.24 N ANISOU 7050 N VAL B 416 1628 1896 2647 22 582 619 N ATOM 7051 CA VAL B 416 -61.198 -12.929 141.336 1.00 15.98 C ANISOU 7051 CA VAL B 416 1632 1870 2568 44 642 628 C ATOM 7052 C VAL B 416 -61.976 -11.596 141.378 1.00 19.33 C ANISOU 7052 C VAL B 416 2046 2300 2997 73 682 621 C ATOM 7053 O VAL B 416 -61.690 -10.736 142.214 1.00 19.16 O ANISOU 7053 O VAL B 416 2070 2284 2925 96 714 607 O ATOM 7054 CB VAL B 416 -59.811 -12.823 142.045 1.00 19.62 C ANISOU 7054 CB VAL B 416 2164 2336 2957 46 629 604 C ATOM 7055 CG1 VAL B 416 -59.368 -14.176 142.581 1.00 19.53 C ANISOU 7055 CG1 VAL B 416 2165 2320 2936 26 618 625 C ATOM 7056 CG2 VAL B 416 -58.753 -12.231 141.111 1.00 18.77 C ANISOU 7056 CG2 VAL B 416 2074 2226 2832 43 573 563 C ATOM 7057 N THR B 417 -63.016 -11.471 140.520 1.00 15.46 N ANISOU 7057 N THR B 417 1495 1806 2571 72 680 633 N ATOM 7058 CA THR B 417 -63.855 -10.265 140.437 1.00 15.42 C ANISOU 7058 CA THR B 417 1472 1804 2583 100 714 630 C ATOM 7059 C THR B 417 -64.547 -9.946 141.779 1.00 21.04 C ANISOU 7059 C THR B 417 2196 2523 3275 125 792 652 C ATOM 7060 O THR B 417 -64.684 -8.775 142.135 1.00 21.08 O ANISOU 7060 O THR B 417 2222 2531 3256 155 824 635 O ATOM 7061 CB THR B 417 -64.871 -10.408 139.281 1.00 22.66 C ANISOU 7061 CB THR B 417 2317 2715 3577 92 693 644 C ATOM 7062 OG1 THR B 417 -64.158 -10.527 138.053 1.00 21.36 O ANISOU 7062 OG1 THR B 417 2152 2545 3418 74 623 619 O ATOM 7063 CG2 THR B 417 -65.846 -9.233 139.204 1.00 21.51 C ANISOU 7063 CG2 THR B 417 2146 2572 3456 122 729 645 C ATOM 7064 N SER B 418 -64.960 -10.990 142.529 1.00 18.54 N ANISOU 7064 N SER B 418 1867 2209 2969 114 824 688 N ATOM 7065 CA SER B 418 -65.653 -10.805 143.815 1.00 19.24 C ANISOU 7065 CA SER B 418 1966 2306 3038 138 903 713 C ATOM 7066 C SER B 418 -64.749 -10.126 144.871 1.00 23.36 C ANISOU 7066 C SER B 418 2569 2834 3472 160 924 688 C ATOM 7067 O SER B 418 -65.239 -9.704 145.919 1.00 23.74 O ANISOU 7067 O SER B 418 2637 2890 3493 187 990 700 O ATOM 7068 CB SER B 418 -66.163 -12.142 144.344 1.00 23.00 C ANISOU 7068 CB SER B 418 2415 2781 3542 117 927 760 C ATOM 7069 OG SER B 418 -65.096 -13.048 144.568 1.00 31.21 O ANISOU 7069 OG SER B 418 3494 3818 4545 94 890 756 O ATOM 7070 N GLU B 419 -63.439 -9.994 144.573 1.00 19.06 N ANISOU 7070 N GLU B 419 2071 2286 2884 149 869 652 N ATOM 7071 CA GLU B 419 -62.479 -9.410 145.517 1.00 18.45 C ANISOU 7071 CA GLU B 419 2072 2212 2726 166 878 626 C ATOM 7072 C GLU B 419 -62.010 -8.002 145.079 1.00 19.69 C ANISOU 7072 C GLU B 419 2255 2365 2862 185 858 582 C ATOM 7073 O GLU B 419 -61.393 -7.290 145.874 1.00 18.43 O ANISOU 7073 O GLU B 419 2156 2206 2640 204 870 558 O ATOM 7074 CB GLU B 419 -61.257 -10.343 145.692 1.00 19.51 C ANISOU 7074 CB GLU B 419 2244 2345 2825 140 832 620 C ATOM 7075 CG GLU B 419 -61.619 -11.771 146.093 1.00 32.21 C ANISOU 7075 CG GLU B 419 3830 3954 4455 120 845 663 C ATOM 7076 CD GLU B 419 -62.225 -11.922 147.476 1.00 60.84 C ANISOU 7076 CD GLU B 419 7477 7589 8051 138 917 695 C ATOM 7077 OE1 GLU B 419 -61.939 -11.071 148.349 1.00 63.83 O ANISOU 7077 OE1 GLU B 419 7912 7974 8368 166 948 676 O ATOM 7078 OE2 GLU B 419 -62.914 -12.941 147.710 1.00 59.43 O ANISOU 7078 OE2 GLU B 419 7263 7410 7908 124 942 738 O ATOM 7079 N VAL B 420 -62.303 -7.607 143.813 1.00 15.53 N ANISOU 7079 N VAL B 420 1683 1833 2387 179 824 572 N ATOM 7080 CA VAL B 420 -61.765 -6.362 143.233 1.00 15.39 C ANISOU 7080 CA VAL B 420 1686 1808 2353 192 796 533 C ATOM 7081 C VAL B 420 -62.310 -5.060 143.904 1.00 20.39 C ANISOU 7081 C VAL B 420 2342 2440 2966 231 849 522 C ATOM 7082 O VAL B 420 -61.603 -4.053 143.939 1.00 19.40 O ANISOU 7082 O VAL B 420 2261 2307 2803 243 833 487 O ATOM 7083 CB VAL B 420 -61.888 -6.328 141.673 1.00 18.95 C ANISOU 7083 CB VAL B 420 2087 2253 2860 175 744 528 C ATOM 7084 CG1 VAL B 420 -63.311 -5.967 141.233 1.00 19.05 C ANISOU 7084 CG1 VAL B 420 2039 2265 2935 190 774 548 C ATOM 7085 CG2 VAL B 420 -60.865 -5.362 141.063 1.00 18.13 C ANISOU 7085 CG2 VAL B 420 2017 2143 2730 176 700 488 C ATOM 7086 N ASP B 421 -63.554 -5.102 144.451 1.00 19.32 N ANISOU 7086 N ASP B 421 2176 2310 2856 251 912 551 N ATOM 7087 CA ASP B 421 -64.144 -3.935 145.125 1.00 20.33 C ANISOU 7087 CA ASP B 421 2323 2437 2966 292 968 541 C ATOM 7088 C ASP B 421 -63.395 -3.593 146.419 1.00 24.79 C ANISOU 7088 C ASP B 421 2969 3003 3447 309 991 521 C ATOM 7089 O ASP B 421 -63.016 -2.440 146.622 1.00 25.32 O ANISOU 7089 O ASP B 421 3079 3062 3480 332 991 486 O ATOM 7090 CB ASP B 421 -65.645 -4.160 145.408 1.00 23.39 C ANISOU 7090 CB ASP B 421 2655 2832 3403 309 1032 580 C ATOM 7091 CG ASP B 421 -66.533 -4.055 144.175 1.00 33.77 C ANISOU 7091 CG ASP B 421 3892 4140 4799 303 1013 593 C ATOM 7092 OD1 ASP B 421 -66.018 -3.655 143.102 1.00 33.43 O ANISOU 7092 OD1 ASP B 421 3844 4088 4768 292 954 569 O ATOM 7093 OD2 ASP B 421 -67.748 -4.321 144.295 1.00 38.90 O ANISOU 7093 OD2 ASP B 421 4486 4795 5498 313 1059 627 O ATOM 7094 N ASP B 422 -63.161 -4.602 147.282 1.00 21.41 N ANISOU 7094 N ASP B 422 2563 2585 2988 298 1008 542 N ATOM 7095 CA ASP B 422 -62.430 -4.407 148.542 1.00 21.49 C ANISOU 7095 CA ASP B 422 2652 2597 2915 313 1026 525 C ATOM 7096 C ASP B 422 -60.951 -4.112 148.279 1.00 23.55 C ANISOU 7096 C ASP B 422 2964 2850 3136 297 958 485 C ATOM 7097 O ASP B 422 -60.331 -3.354 149.029 1.00 23.70 O ANISOU 7097 O ASP B 422 3048 2864 3094 316 961 455 O ATOM 7098 CB ASP B 422 -62.577 -5.642 149.452 1.00 24.02 C ANISOU 7098 CB ASP B 422 2980 2931 3217 303 1058 563 C ATOM 7099 CG ASP B 422 -64.006 -5.891 149.930 1.00 36.66 C ANISOU 7099 CG ASP B 422 4537 4541 4849 322 1135 604 C ATOM 7100 OD1 ASP B 422 -64.753 -4.898 150.118 1.00 36.91 O ANISOU 7100 OD1 ASP B 422 4566 4573 4886 357 1182 596 O ATOM 7101 OD2 ASP B 422 -64.344 -7.065 150.207 1.00 44.00 O ANISOU 7101 OD2 ASP B 422 5442 5479 5798 303 1152 645 O ATOM 7102 N TYR B 423 -60.387 -4.703 147.197 1.00 17.28 N ANISOU 7102 N TYR B 423 2137 2052 2376 262 895 485 N ATOM 7103 CA TYR B 423 -58.993 -4.485 146.807 1.00 15.52 C ANISOU 7103 CA TYR B 423 1951 1821 2124 244 830 451 C ATOM 7104 C TYR B 423 -58.747 -3.001 146.468 1.00 17.89 C ANISOU 7104 C TYR B 423 2272 2108 2416 263 817 413 C ATOM 7105 O TYR B 423 -57.849 -2.380 147.035 1.00 17.16 O ANISOU 7105 O TYR B 423 2241 2009 2271 270 802 382 O ATOM 7106 CB TYR B 423 -58.632 -5.382 145.598 1.00 15.75 C ANISOU 7106 CB TYR B 423 1934 1851 2201 207 773 460 C ATOM 7107 CG TYR B 423 -57.174 -5.311 145.181 1.00 16.26 C ANISOU 7107 CG TYR B 423 2031 1910 2239 187 708 430 C ATOM 7108 CD1 TYR B 423 -56.239 -6.207 145.692 1.00 17.73 C ANISOU 7108 CD1 TYR B 423 2247 2099 2390 169 683 432 C ATOM 7109 CD2 TYR B 423 -56.760 -4.446 144.169 1.00 16.56 C ANISOU 7109 CD2 TYR B 423 2060 1938 2294 184 670 403 C ATOM 7110 CE1 TYR B 423 -54.906 -6.181 145.274 1.00 17.31 C ANISOU 7110 CE1 TYR B 423 2217 2041 2319 151 624 406 C ATOM 7111 CE2 TYR B 423 -55.436 -4.424 143.731 1.00 16.93 C ANISOU 7111 CE2 TYR B 423 2129 1980 2322 165 613 379 C ATOM 7112 CZ TYR B 423 -54.507 -5.284 144.296 1.00 22.11 C ANISOU 7112 CZ TYR B 423 2815 2641 2944 148 591 380 C ATOM 7113 OH TYR B 423 -53.195 -5.257 143.873 1.00 15.82 O ANISOU 7113 OH TYR B 423 2038 1840 2133 130 536 357 O ATOM 7114 N LEU B 424 -59.594 -2.424 145.592 1.00 14.33 N ANISOU 7114 N LEU B 424 1773 1654 2020 272 825 416 N ATOM 7115 CA LEU B 424 -59.422 -1.044 145.114 1.00 13.99 C ANISOU 7115 CA LEU B 424 1743 1595 1978 288 811 385 C ATOM 7116 C LEU B 424 -59.695 0.026 146.193 1.00 18.65 C ANISOU 7116 C LEU B 424 2383 2178 2525 327 859 365 C ATOM 7117 O LEU B 424 -59.242 1.156 146.050 1.00 18.81 O ANISOU 7117 O LEU B 424 2433 2182 2531 339 841 333 O ATOM 7118 CB LEU B 424 -60.289 -0.790 143.864 1.00 13.91 C ANISOU 7118 CB LEU B 424 1665 1582 2038 287 804 397 C ATOM 7119 CG LEU B 424 -59.800 -1.466 142.567 1.00 17.92 C ANISOU 7119 CG LEU B 424 2135 2092 2583 251 743 402 C ATOM 7120 CD1 LEU B 424 -60.848 -1.365 141.468 1.00 18.33 C ANISOU 7120 CD1 LEU B 424 2120 2143 2703 253 741 420 C ATOM 7121 CD2 LEU B 424 -58.480 -0.867 142.100 1.00 18.83 C ANISOU 7121 CD2 LEU B 424 2288 2197 2671 238 688 368 C ATOM 7122 N THR B 425 -60.428 -0.332 147.267 1.00 15.43 N ANISOU 7122 N THR B 425 1985 1782 2098 348 920 385 N ATOM 7123 CA THR B 425 -60.745 0.628 148.342 1.00 15.65 C ANISOU 7123 CA THR B 425 2062 1803 2080 389 971 367 C ATOM 7124 C THR B 425 -59.769 0.501 149.534 1.00 19.21 C ANISOU 7124 C THR B 425 2593 2255 2451 391 966 348 C ATOM 7125 O THR B 425 -59.890 1.245 150.515 1.00 19.38 O ANISOU 7125 O THR B 425 2667 2271 2424 425 1003 329 O ATOM 7126 CB THR B 425 -62.218 0.473 148.790 1.00 23.38 C ANISOU 7126 CB THR B 425 3004 2794 3087 417 1048 400 C ATOM 7127 OG1 THR B 425 -62.431 -0.864 149.241 1.00 21.69 O ANISOU 7127 OG1 THR B 425 2773 2597 2871 400 1068 437 O ATOM 7128 CG2 THR B 425 -63.206 0.815 147.676 1.00 23.17 C ANISOU 7128 CG2 THR B 425 2902 2763 3139 421 1051 414 C ATOM 7129 N SER B 426 -58.798 -0.428 149.441 1.00 14.66 N ANISOU 7129 N SER B 426 2027 1685 1859 357 918 352 N ATOM 7130 CA SER B 426 -57.863 -0.694 150.541 1.00 14.21 C ANISOU 7130 CA SER B 426 2041 1630 1729 356 908 339 C ATOM 7131 C SER B 426 -56.636 0.238 150.513 1.00 17.72 C ANISOU 7131 C SER B 426 2539 2056 2138 353 854 292 C ATOM 7132 O SER B 426 -56.044 0.453 149.454 1.00 16.64 O ANISOU 7132 O SER B 426 2378 1910 2036 329 800 280 O ATOM 7133 CB SER B 426 -57.417 -2.147 150.519 1.00 16.93 C ANISOU 7133 CB SER B 426 2370 1987 2075 323 884 367 C ATOM 7134 OG SER B 426 -56.457 -2.409 151.528 1.00 25.83 O ANISOU 7134 OG SER B 426 3566 3116 3133 321 867 355 O ATOM 7135 N THR B 427 -56.202 0.704 151.703 1.00 14.94 N ANISOU 7135 N THR B 427 2263 1699 1716 374 865 268 N ATOM 7136 CA THR B 427 -55.016 1.565 151.837 1.00 14.90 C ANISOU 7136 CA THR B 427 2313 1674 1674 371 812 224 C ATOM 7137 C THR B 427 -53.779 0.742 152.279 1.00 18.53 C ANISOU 7137 C THR B 427 2809 2138 2093 344 762 221 C ATOM 7138 O THR B 427 -52.713 1.317 152.546 1.00 17.22 O ANISOU 7138 O THR B 427 2693 1958 1892 340 716 187 O ATOM 7139 CB THR B 427 -55.303 2.720 152.809 1.00 24.47 C ANISOU 7139 CB THR B 427 3587 2873 2838 413 848 193 C ATOM 7140 OG1 THR B 427 -55.645 2.177 154.087 1.00 27.62 O ANISOU 7140 OG1 THR B 427 4028 3287 3180 435 896 207 O ATOM 7141 CG2 THR B 427 -56.418 3.634 152.315 1.00 23.13 C ANISOU 7141 CG2 THR B 427 3382 2695 2713 441 890 192 C ATOM 7142 N GLU B 428 -53.926 -0.605 152.357 1.00 15.11 N ANISOU 7142 N GLU B 428 2349 1725 1666 327 770 259 N ATOM 7143 CA GLU B 428 -52.819 -1.492 152.730 1.00 14.46 C ANISOU 7143 CA GLU B 428 2295 1647 1551 302 724 261 C ATOM 7144 C GLU B 428 -51.709 -1.407 151.698 1.00 17.36 C ANISOU 7144 C GLU B 428 2642 2005 1950 269 651 242 C ATOM 7145 O GLU B 428 -51.970 -1.526 150.496 1.00 16.54 O ANISOU 7145 O GLU B 428 2476 1901 1907 252 639 253 O ATOM 7146 CB GLU B 428 -53.308 -2.951 152.877 1.00 15.68 C ANISOU 7146 CB GLU B 428 2418 1822 1719 289 749 308 C ATOM 7147 CG GLU B 428 -54.306 -3.158 154.014 1.00 24.56 C ANISOU 7147 CG GLU B 428 3566 2958 2807 320 824 331 C ATOM 7148 CD GLU B 428 -53.738 -2.988 155.414 1.00 50.20 C ANISOU 7148 CD GLU B 428 6900 6206 5967 339 828 314 C ATOM 7149 OE1 GLU B 428 -52.526 -3.246 155.603 1.00 40.79 O ANISOU 7149 OE1 GLU B 428 5744 5009 4745 321 768 298 O ATOM 7150 OE2 GLU B 428 -54.527 -2.688 156.339 1.00 53.53 O ANISOU 7150 OE2 GLU B 428 7353 6633 6351 374 891 320 O ATOM 7151 N LYS B 429 -50.490 -1.106 152.146 1.00 13.03 N ANISOU 7151 N LYS B 429 2146 1446 1360 262 602 213 N ATOM 7152 CA LYS B 429 -49.353 -0.926 151.246 1.00 11.97 C ANISOU 7152 CA LYS B 429 1995 1301 1252 232 534 194 C ATOM 7153 C LYS B 429 -48.591 -2.215 151.077 1.00 16.64 C ANISOU 7153 C LYS B 429 2570 1904 1848 203 496 213 C ATOM 7154 O LYS B 429 -48.388 -2.940 152.052 1.00 16.39 O ANISOU 7154 O LYS B 429 2574 1880 1773 206 500 224 O ATOM 7155 CB LYS B 429 -48.412 0.175 151.781 1.00 13.72 C ANISOU 7155 CB LYS B 429 2279 1502 1433 238 497 150 C ATOM 7156 CG LYS B 429 -49.070 1.547 151.890 1.00 17.74 C ANISOU 7156 CG LYS B 429 2806 1994 1939 268 528 126 C ATOM 7157 CD LYS B 429 -48.131 2.569 152.509 1.00 24.45 C ANISOU 7157 CD LYS B 429 3722 2821 2748 273 489 83 C ATOM 7158 N ASN B 430 -48.096 -2.487 149.854 1.00 13.90 N ANISOU 7158 N ASN B 430 2172 1556 1552 175 456 215 N ATOM 7159 CA ASN B 430 -47.201 -3.619 149.644 1.00 13.68 C ANISOU 7159 CA ASN B 430 2131 1536 1529 148 412 227 C ATOM 7160 C ASN B 430 -45.806 -3.292 150.222 1.00 17.77 C ANISOU 7160 C ASN B 430 2700 2043 2007 140 359 198 C ATOM 7161 O ASN B 430 -45.634 -2.237 150.842 1.00 17.89 O ANISOU 7161 O ASN B 430 2762 2045 1989 156 358 170 O ATOM 7162 CB ASN B 430 -47.120 -4.007 148.137 1.00 11.14 C ANISOU 7162 CB ASN B 430 1741 1218 1273 124 389 237 C ATOM 7163 CG ASN B 430 -46.576 -2.919 147.227 1.00 19.69 C ANISOU 7163 CG ASN B 430 2813 2288 2381 116 358 211 C ATOM 7164 OD1 ASN B 430 -46.020 -1.912 147.673 1.00 13.77 O ANISOU 7164 OD1 ASN B 430 2104 1524 1605 123 342 182 O ATOM 7165 ND2 ASN B 430 -46.678 -3.138 145.924 1.00 5.59 N ANISOU 7165 ND2 ASN B 430 941 517 665 120 324 168 N ATOM 7166 N GLU B 431 -44.833 -4.191 150.054 1.00 14.07 N ANISOU 7166 N GLU B 431 2223 1580 1544 117 313 205 N ATOM 7167 CA GLU B 431 -43.504 -3.974 150.632 1.00 13.83 C ANISOU 7167 CA GLU B 431 2236 1539 1479 109 260 180 C ATOM 7168 C GLU B 431 -42.674 -2.945 149.847 1.00 17.32 C ANISOU 7168 C GLU B 431 2667 1967 1948 96 218 150 C ATOM 7169 O GLU B 431 -41.589 -2.564 150.288 1.00 17.20 O ANISOU 7169 O GLU B 431 2686 1940 1910 89 173 127 O ATOM 7170 CB GLU B 431 -42.758 -5.301 150.819 1.00 14.99 C ANISOU 7170 CB GLU B 431 2378 1695 1621 92 227 199 C ATOM 7171 CG GLU B 431 -43.405 -6.187 151.878 1.00 25.81 C ANISOU 7171 CG GLU B 431 3777 3076 2952 106 263 226 C ATOM 7172 CD GLU B 431 -42.636 -7.441 152.246 1.00 47.58 C ANISOU 7172 CD GLU B 431 6540 5839 5698 92 228 243 C ATOM 7173 OE1 GLU B 431 -41.825 -7.909 151.416 1.00 44.27 O ANISOU 7173 OE1 GLU B 431 6084 5420 5317 70 185 242 O ATOM 7174 OE2 GLU B 431 -42.909 -8.001 153.331 1.00 44.15 O ANISOU 7174 OE2 GLU B 431 6146 5411 5218 105 248 261 O ATOM 7175 N ALA B 432 -43.252 -2.395 148.762 1.00 14.32 N ANISOU 7175 N ALA B 432 2243 1585 1614 94 236 151 N ATOM 7176 CA ALA B 432 -42.651 -1.280 148.028 1.00 13.83 C ANISOU 7176 CA ALA B 432 2171 1506 1576 84 207 126 C ATOM 7177 C ALA B 432 -43.246 0.057 148.522 1.00 18.10 C ANISOU 7177 C ALA B 432 2750 2031 2097 108 234 104 C ATOM 7178 O ALA B 432 -42.740 1.130 148.178 1.00 17.87 O ANISOU 7178 O ALA B 432 2727 1982 2080 103 209 80 O ATOM 7179 CB ALA B 432 -42.898 -1.443 146.534 1.00 14.13 C ANISOU 7179 CB ALA B 432 2144 1552 1675 70 208 140 C ATOM 7180 N GLY B 433 -44.299 -0.034 149.351 1.00 14.20 N ANISOU 7180 N GLY B 433 2281 1543 1573 135 285 113 N ATOM 7181 CA GLY B 433 -44.980 1.133 149.903 1.00 14.29 C ANISOU 7181 CA GLY B 433 2330 1539 1562 163 318 93 C ATOM 7182 C GLY B 433 -46.186 1.562 149.092 1.00 18.59 C ANISOU 7182 C GLY B 433 2830 2084 2148 176 363 106 C ATOM 7183 O GLY B 433 -46.805 2.589 149.388 1.00 18.93 O ANISOU 7183 O GLY B 433 2897 2114 2183 201 391 90 O ATOM 7184 N THR B 434 -46.547 0.765 148.069 1.00 14.76 N ANISOU 7184 N THR B 434 2283 1615 1711 160 368 134 N ATOM 7185 CA THR B 434 -47.652 1.101 147.170 1.00 14.44 C ANISOU 7185 CA THR B 434 2194 1576 1716 169 403 148 C ATOM 7186 C THR B 434 -48.960 0.478 147.637 1.00 19.30 C ANISOU 7186 C THR B 434 2798 2207 2328 190 463 175 C ATOM 7187 O THR B 434 -49.020 -0.733 147.872 1.00 19.77 O ANISOU 7187 O THR B 434 2845 2283 2383 181 468 199 O ATOM 7188 CB THR B 434 -47.318 0.665 145.735 1.00 17.87 C ANISOU 7188 CB THR B 434 2569 2018 2204 142 373 161 C ATOM 7189 OG1 THR B 434 -45.959 0.979 145.453 1.00 16.00 O ANISOU 7189 OG1 THR B 434 2344 1771 1965 120 318 140 O ATOM 7190 CG2 THR B 434 -48.235 1.306 144.700 1.00 16.43 C ANISOU 7190 CG2 THR B 434 2344 1832 2068 150 395 168 C ATOM 7191 N SER B 435 -50.037 1.287 147.690 1.00 16.04 N ANISOU 7191 N SER B 435 2382 1788 1925 217 508 173 N ATOM 7192 CA SER B 435 -51.379 0.787 147.998 1.00 16.04 C ANISOU 7192 CA SER B 435 2360 1803 1933 237 569 202 C ATOM 7193 C SER B 435 -52.225 0.716 146.715 1.00 20.13 C ANISOU 7193 C SER B 435 2806 2324 2516 231 580 222 C ATOM 7194 O SER B 435 -51.891 1.363 145.723 1.00 19.85 O ANISOU 7194 O SER B 435 2751 2279 2513 221 549 210 O ATOM 7195 CB SER B 435 -52.061 1.678 149.035 1.00 18.95 C ANISOU 7195 CB SER B 435 2775 2163 2265 275 618 187 C ATOM 7196 OG SER B 435 -52.198 3.008 148.562 1.00 23.72 O ANISOU 7196 OG SER B 435 3379 2745 2887 289 615 162 O ATOM 7197 N ALA B 436 -53.300 -0.089 146.728 1.00 17.42 N ANISOU 7197 N ALA B 436 2425 1997 2196 237 621 255 N ATOM 7198 CA ALA B 436 -54.161 -0.251 145.550 1.00 17.20 C ANISOU 7198 CA ALA B 436 2329 1974 2232 231 629 277 C ATOM 7199 C ALA B 436 -55.099 0.954 145.352 1.00 19.93 C ANISOU 7199 C ALA B 436 2665 2308 2599 260 663 269 C ATOM 7200 O ALA B 436 -55.428 1.290 144.215 1.00 19.53 O ANISOU 7200 O ALA B 436 2570 2253 2597 255 648 273 O ATOM 7201 CB ALA B 436 -54.969 -1.527 145.664 1.00 18.06 C ANISOU 7201 CB ALA B 436 2400 2100 2361 226 658 315 C ATOM 7202 N ARG B 437 -55.540 1.596 146.467 1.00 16.29 N ANISOU 7202 N ARG B 437 2247 1841 2101 293 707 258 N ATOM 7203 CA ARG B 437 -56.446 2.760 146.406 1.00 15.67 C ANISOU 7203 CA ARG B 437 2163 1750 2040 326 744 249 C ATOM 7204 C ARG B 437 -55.778 3.926 145.661 1.00 18.37 C ANISOU 7204 C ARG B 437 2516 2070 2393 321 700 219 C ATOM 7205 O ARG B 437 -54.761 4.449 146.120 1.00 18.08 O ANISOU 7205 O ARG B 437 2534 2020 2317 318 671 189 O ATOM 7206 CB ARG B 437 -56.869 3.191 147.822 1.00 16.28 C ANISOU 7206 CB ARG B 437 2294 1826 2067 363 797 238 C ATOM 7207 CG ARG B 437 -58.016 4.191 147.838 1.00 27.02 C ANISOU 7207 CG ARG B 437 3641 3176 3449 401 847 235 C ATOM 7208 CD ARG B 437 -58.329 4.656 149.243 1.00 34.90 C ANISOU 7208 CD ARG B 437 4699 4171 4390 440 899 220 C ATOM 7209 NE ARG B 437 -59.461 5.582 149.267 1.00 41.94 N ANISOU 7209 NE ARG B 437 5576 5054 5306 479 950 218 N ATOM 7210 CZ ARG B 437 -60.717 5.207 149.496 1.00 58.73 C ANISOU 7210 CZ ARG B 437 7662 7195 7456 501 1013 249 C ATOM 7211 NH1 ARG B 437 -61.002 3.936 149.754 1.00 44.51 N ANISOU 7211 NH1 ARG B 437 5836 5419 5658 485 1033 285 N ATOM 7212 NH2 ARG B 437 -61.694 6.105 149.490 1.00 47.25 N ANISOU 7212 NH2 ARG B 437 6194 5731 6027 539 1057 245 N ATOM 7213 N TYR B 438 -56.340 4.313 144.487 1.00 14.19 N ANISOU 7213 N TYR B 438 1936 1536 1921 320 694 228 N ATOM 7214 CA TYR B 438 -55.725 5.319 143.611 1.00 13.40 C ANISOU 7214 CA TYR B 438 1838 1416 1838 312 651 207 C ATOM 7215 C TYR B 438 -55.583 6.694 144.274 1.00 17.88 C ANISOU 7215 C TYR B 438 2460 1957 2378 339 661 173 C ATOM 7216 O TYR B 438 -54.597 7.384 144.031 1.00 16.75 O ANISOU 7216 O TYR B 438 2345 1795 2225 326 619 149 O ATOM 7217 CB TYR B 438 -56.489 5.436 142.284 1.00 14.10 C ANISOU 7217 CB TYR B 438 1862 1505 1990 309 646 227 C ATOM 7218 CG TYR B 438 -55.729 6.215 141.228 1.00 15.00 C ANISOU 7218 CG TYR B 438 1975 1603 2123 293 597 212 C ATOM 7219 CD1 TYR B 438 -54.696 5.623 140.504 1.00 16.64 C ANISOU 7219 CD1 TYR B 438 2173 1818 2331 257 547 214 C ATOM 7220 CD2 TYR B 438 -56.017 7.552 140.978 1.00 15.20 C ANISOU 7220 CD2 TYR B 438 2009 1603 2162 314 601 198 C ATOM 7221 CE1 TYR B 438 -53.979 6.340 139.548 1.00 16.91 C ANISOU 7221 CE1 TYR B 438 2205 1838 2381 242 505 204 C ATOM 7222 CE2 TYR B 438 -55.308 8.278 140.021 1.00 15.62 C ANISOU 7222 CE2 TYR B 438 2062 1641 2232 298 557 188 C ATOM 7223 CZ TYR B 438 -54.287 7.667 139.309 1.00 22.14 C ANISOU 7223 CZ TYR B 438 2878 2477 3059 262 510 192 C ATOM 7224 OH TYR B 438 -53.582 8.374 138.368 1.00 22.12 O ANISOU 7224 OH TYR B 438 2874 2459 3072 246 471 185 O ATOM 7225 N ASP B 439 -56.588 7.109 145.079 1.00 16.31 N ANISOU 7225 N ASP B 439 2274 1755 2169 378 718 172 N ATOM 7226 CA ASP B 439 -56.574 8.432 145.732 1.00 16.86 C ANISOU 7226 CA ASP B 439 2396 1797 2212 409 732 139 C ATOM 7227 C ASP B 439 -55.565 8.507 146.889 1.00 19.96 C ANISOU 7227 C ASP B 439 2863 2182 2537 408 717 109 C ATOM 7228 O ASP B 439 -55.133 9.601 147.254 1.00 19.48 O ANISOU 7228 O ASP B 439 2853 2096 2455 422 704 75 O ATOM 7229 CB ASP B 439 -57.981 8.821 146.208 1.00 19.50 C ANISOU 7229 CB ASP B 439 2719 2132 2558 453 800 147 C ATOM 7230 CG ASP B 439 -58.951 9.104 145.072 1.00 32.06 C ANISOU 7230 CG ASP B 439 4243 3721 4218 460 808 169 C ATOM 7231 OD1 ASP B 439 -58.481 9.456 143.960 1.00 32.31 O ANISOU 7231 OD1 ASP B 439 4253 3741 4281 438 760 167 O ATOM 7232 OD2 ASP B 439 -60.181 9.052 145.314 1.00 39.61 O ANISOU 7232 OD2 ASP B 439 5169 4685 5195 489 864 187 O ATOM 7233 N ASP B 440 -55.178 7.348 147.451 1.00 16.73 N ANISOU 7233 N ASP B 440 2464 1797 2097 391 715 122 N ATOM 7234 CA ASP B 440 -54.177 7.297 148.521 1.00 16.80 C ANISOU 7234 CA ASP B 440 2542 1801 2040 388 695 97 C ATOM 7235 C ASP B 440 -52.754 7.373 147.927 1.00 19.87 C ANISOU 7235 C ASP B 440 2938 2178 2432 349 621 81 C ATOM 7236 O ASP B 440 -52.106 6.347 147.740 1.00 18.26 O ANISOU 7236 O ASP B 440 2720 1992 2227 319 592 96 O ATOM 7237 CB ASP B 440 -54.352 6.014 149.370 1.00 18.68 C ANISOU 7237 CB ASP B 440 2786 2066 2243 386 722 121 C ATOM 7238 CG ASP B 440 -53.291 5.836 150.448 1.00 30.22 C ANISOU 7238 CG ASP B 440 4319 3526 3638 381 696 98 C ATOM 7239 OD1 ASP B 440 -52.892 6.853 151.064 1.00 31.23 O ANISOU 7239 OD1 ASP B 440 4505 3630 3729 399 687 62 O ATOM 7240 OD2 ASP B 440 -52.858 4.684 150.670 1.00 36.80 O ANISOU 7240 OD2 ASP B 440 5149 4379 4456 360 683 118 O ATOM 7241 N GLN B 441 -52.289 8.590 147.615 1.00 17.89 N ANISOU 7241 N GLN B 441 2710 1899 2191 351 592 53 N ATOM 7242 CA GLN B 441 -50.975 8.785 146.984 1.00 17.66 C ANISOU 7242 CA GLN B 441 2682 1857 2171 315 525 40 C ATOM 7243 C GLN B 441 -49.926 9.333 147.979 1.00 23.36 C ANISOU 7243 C GLN B 441 3477 2557 2841 315 492 2 C ATOM 7244 O GLN B 441 -48.944 9.961 147.562 1.00 23.02 O ANISOU 7244 O GLN B 441 3444 2493 2810 293 442 -16 O ATOM 7245 CB GLN B 441 -51.098 9.703 145.754 1.00 18.31 C ANISOU 7245 CB GLN B 441 2729 1920 2308 310 509 40 C ATOM 7246 CG GLN B 441 -51.895 9.076 144.615 1.00 19.48 C ANISOU 7246 CG GLN B 441 2804 2089 2508 302 524 76 C ATOM 7247 CD GLN B 441 -52.259 10.079 143.546 1.00 32.22 C ANISOU 7247 CD GLN B 441 4389 3683 4170 307 518 77 C ATOM 7248 OE1 GLN B 441 -51.661 11.155 143.433 1.00 24.18 O ANISOU 7248 OE1 GLN B 441 3399 2635 3152 305 490 54 O ATOM 7249 NE2 GLN B 441 -53.238 9.731 142.716 1.00 25.09 N ANISOU 7249 NE2 GLN B 441 3429 2795 3310 311 540 106 N ATOM 7250 N GLN B 442 -50.098 9.033 149.279 1.00 20.76 N ANISOU 7250 N GLN B 442 3198 2236 2456 337 519 -7 N ATOM 7251 CA GLN B 442 -49.168 9.495 150.311 1.00 21.15 C ANISOU 7251 CA GLN B 442 3320 2265 2450 339 487 -44 C ATOM 7252 C GLN B 442 -48.202 8.387 150.727 1.00 25.50 C ANISOU 7252 C GLN B 442 3883 2835 2971 311 451 -36 C ATOM 7253 O GLN B 442 -48.608 7.227 150.869 1.00 25.25 O ANISOU 7253 O GLN B 442 3828 2833 2932 309 477 -6 O ATOM 7254 CB GLN B 442 -49.935 10.026 151.531 1.00 23.25 C ANISOU 7254 CB GLN B 442 3644 2522 2666 385 536 -64 C ATOM 7255 N GLY B 443 -46.931 8.752 150.919 1.00 21.86 N ANISOU 7255 N GLY B 443 3456 2354 2493 290 390 -62 N ATOM 7256 CA GLY B 443 -45.900 7.815 151.350 1.00 21.47 C ANISOU 7256 CA GLY B 443 3421 2319 2416 265 349 -59 C ATOM 7257 C GLY B 443 -44.906 7.465 150.261 1.00 24.67 C ANISOU 7257 C GLY B 443 3779 2728 2869 223 296 -48 C ATOM 7258 O GLY B 443 -45.198 7.624 149.071 1.00 23.99 O ANISOU 7258 O GLY B 443 3636 2642 2836 211 301 -32 O ATOM 7259 N ALA B 444 -43.718 6.957 150.663 1.00 20.89 N ANISOU 7259 N ALA B 444 3320 2251 2367 199 245 -55 N ATOM 7260 CA ALA B 444 -42.662 6.569 149.722 1.00 20.08 C ANISOU 7260 CA ALA B 444 3173 2152 2305 160 194 -45 C ATOM 7261 C ALA B 444 -43.079 5.349 148.887 1.00 22.70 C ANISOU 7261 C ALA B 444 3441 2516 2669 148 215 -6 C ATOM 7262 O ALA B 444 -43.485 4.318 149.443 1.00 22.92 O ANISOU 7262 O ALA B 444 3472 2565 2670 156 240 13 O ATOM 7263 CB ALA B 444 -41.372 6.272 150.477 1.00 20.94 C ANISOU 7263 CB ALA B 444 3320 2256 2381 143 138 -62 C ATOM 7264 N GLY B 445 -43.000 5.488 147.568 1.00 16.41 N ANISOU 7264 N GLY B 445 2588 1719 1927 129 206 7 N ATOM 7265 CA GLY B 445 -43.364 4.423 146.640 1.00 14.91 C ANISOU 7265 CA GLY B 445 2337 1557 1772 116 220 41 C ATOM 7266 C GLY B 445 -44.849 4.374 146.324 1.00 15.72 C ANISOU 7266 C GLY B 445 2413 1669 1891 139 278 60 C ATOM 7267 O GLY B 445 -45.312 3.444 145.665 1.00 13.72 O ANISOU 7267 O GLY B 445 2112 1438 1664 132 293 88 O ATOM 7268 N ASN B 446 -45.602 5.420 146.737 1.00 11.90 N ANISOU 7268 N ASN B 446 1957 1168 1397 167 309 45 N ATOM 7269 CA ASN B 446 -47.060 5.423 146.612 1.00 11.38 C ANISOU 7269 CA ASN B 446 1868 1111 1346 193 368 63 C ATOM 7270 C ASN B 446 -47.589 6.511 145.621 1.00 14.75 C ANISOU 7270 C ASN B 446 2266 1520 1817 200 376 60 C ATOM 7271 O ASN B 446 -48.747 6.902 145.715 1.00 15.19 O ANISOU 7271 O ASN B 446 2317 1575 1881 228 422 65 O ATOM 7272 CB ASN B 446 -47.716 5.588 148.011 1.00 10.15 C ANISOU 7272 CB ASN B 446 1765 952 1137 228 410 52 C ATOM 7273 CG ASN B 446 -49.099 4.982 148.123 1.00 18.89 C ANISOU 7273 CG ASN B 446 2845 2081 2252 249 472 81 C ATOM 7274 OD1 ASN B 446 -49.523 4.176 147.289 1.00 12.77 O ANISOU 7274 OD1 ASN B 446 2013 1324 1517 236 480 110 O ATOM 7275 ND2 ASN B 446 -49.797 5.295 149.206 1.00 9.35 N ANISOU 7275 ND2 ASN B 446 1678 869 1004 283 517 72 N ATOM 7276 N THR B 447 -46.763 6.917 144.619 1.00 10.82 N ANISOU 7276 N THR B 447 1746 1012 1352 174 333 56 N ATOM 7277 CA THR B 447 -47.212 7.908 143.608 1.00 10.30 C ANISOU 7277 CA THR B 447 1654 931 1330 179 338 57 C ATOM 7278 C THR B 447 -48.242 7.292 142.662 1.00 13.94 C ANISOU 7278 C THR B 447 2055 1413 1829 182 366 90 C ATOM 7279 O THR B 447 -48.307 6.066 142.537 1.00 14.53 O ANISOU 7279 O THR B 447 2103 1514 1905 170 369 110 O ATOM 7280 CB THR B 447 -46.012 8.484 142.816 1.00 14.62 C ANISOU 7280 CB THR B 447 2195 1462 1900 149 285 48 C ATOM 7281 OG1 THR B 447 -45.418 7.442 142.048 1.00 13.50 O ANISOU 7281 OG1 THR B 447 2011 1343 1774 121 262 68 O ATOM 7282 CG2 THR B 447 -44.972 9.143 143.717 1.00 13.71 C ANISOU 7282 CG2 THR B 447 2136 1321 1752 144 251 16 C ATOM 7283 N ALA B 448 -49.006 8.143 141.945 1.00 9.50 N ANISOU 7283 N ALA B 448 1470 838 1301 196 383 94 N ATOM 7284 CA ALA B 448 -50.016 7.679 140.987 1.00 8.61 C ANISOU 7284 CA ALA B 448 1300 742 1228 200 405 123 C ATOM 7285 C ALA B 448 -49.397 6.810 139.880 1.00 12.02 C ANISOU 7285 C ALA B 448 1690 1194 1684 167 371 142 C ATOM 7286 O ALA B 448 -49.972 5.781 139.513 1.00 11.23 O ANISOU 7286 O ALA B 448 1551 1116 1598 164 383 165 O ATOM 7287 CB ALA B 448 -50.741 8.863 140.377 1.00 9.46 C ANISOU 7287 CB ALA B 448 1397 829 1368 219 418 122 C ATOM 7288 N LEU B 449 -48.216 7.219 139.352 1.00 8.78 N ANISOU 7288 N LEU B 449 1287 773 1278 143 328 131 N ATOM 7289 CA LEU B 449 -47.527 6.462 138.293 1.00 8.12 C ANISOU 7289 CA LEU B 449 1165 706 1213 114 296 146 C ATOM 7290 C LEU B 449 -47.047 5.097 138.805 1.00 12.79 C ANISOU 7290 C LEU B 449 1756 1320 1782 100 288 151 C ATOM 7291 O LEU B 449 -47.138 4.101 138.083 1.00 12.16 O ANISOU 7291 O LEU B 449 1639 1261 1720 88 283 170 O ATOM 7292 CB LEU B 449 -46.336 7.275 137.730 1.00 7.85 C ANISOU 7292 CB LEU B 449 1141 656 1188 93 257 135 C ATOM 7293 CG LEU B 449 -45.570 6.623 136.560 1.00 11.44 C ANISOU 7293 CG LEU B 449 1557 1127 1662 66 227 150 C ATOM 7294 CD1 LEU B 449 -46.501 6.317 135.399 1.00 10.71 C ANISOU 7294 CD1 LEU B 449 1420 1050 1601 71 241 173 C ATOM 7295 CD2 LEU B 449 -44.429 7.504 136.100 1.00 12.35 C ANISOU 7295 CD2 LEU B 449 1682 1224 1786 46 195 140 C ATOM 7296 N GLU B 450 -46.564 5.044 140.066 1.00 10.23 N ANISOU 7296 N GLU B 450 1477 990 1419 104 286 134 N ATOM 7297 CA GLU B 450 -46.105 3.796 140.672 1.00 9.82 C ANISOU 7297 CA GLU B 450 1431 957 1343 93 278 139 C ATOM 7298 C GLU B 450 -47.246 2.797 140.831 1.00 14.46 C ANISOU 7298 C GLU B 450 1995 1564 1934 105 315 162 C ATOM 7299 O GLU B 450 -47.049 1.607 140.591 1.00 13.35 O ANISOU 7299 O GLU B 450 1831 1443 1800 91 305 178 O ATOM 7300 CB GLU B 450 -45.416 4.058 142.014 1.00 11.17 C ANISOU 7300 CB GLU B 450 1659 1116 1469 97 267 116 C ATOM 7301 CG GLU B 450 -43.999 4.587 141.862 1.00 18.34 C ANISOU 7301 CG GLU B 450 2583 2009 2376 74 218 97 C ATOM 7302 CD GLU B 450 -43.354 5.031 143.156 1.00 27.81 C ANISOU 7302 CD GLU B 450 3842 3192 3533 79 202 70 C ATOM 7303 OE1 GLU B 450 -43.845 6.013 143.757 1.00 11.78 O ANISOU 7303 OE1 GLU B 450 1847 1141 1487 101 220 53 O ATOM 7304 OE2 GLU B 450 -42.310 4.451 143.527 1.00 17.52 O ANISOU 7304 OE2 GLU B 450 2549 1893 2213 61 167 65 O ATOM 7305 N LYS B 451 -48.472 3.292 141.169 1.00 11.01 N ANISOU 7305 N LYS B 451 1560 1122 1500 133 358 166 N ATOM 7306 CA LYS B 451 -49.667 2.436 141.270 1.00 10.56 C ANISOU 7306 CA LYS B 451 1475 1083 1455 145 397 191 C ATOM 7307 C LYS B 451 -50.002 1.832 139.911 1.00 15.19 C ANISOU 7307 C LYS B 451 2002 1682 2087 130 385 213 C ATOM 7308 O LYS B 451 -50.293 0.638 139.820 1.00 15.30 O ANISOU 7308 O LYS B 451 1990 1713 2109 122 389 232 O ATOM 7309 CB LYS B 451 -50.873 3.245 141.779 1.00 12.86 C ANISOU 7309 CB LYS B 451 1775 1364 1747 178 445 190 C ATOM 7310 CG LYS B 451 -50.719 3.784 143.178 1.00 15.75 C ANISOU 7310 CG LYS B 451 2202 1719 2064 198 463 168 C ATOM 7311 CD LYS B 451 -51.884 4.717 143.527 1.00 14.37 C ANISOU 7311 CD LYS B 451 2034 1532 1894 233 511 165 C ATOM 7312 CE LYS B 451 -51.755 5.299 144.905 1.00 14.10 C ANISOU 7312 CE LYS B 451 2065 1485 1808 257 530 140 C ATOM 7313 NZ LYS B 451 -51.961 4.273 145.958 1.00 17.07 N ANISOU 7313 NZ LYS B 451 2459 1881 2147 262 557 153 N ATOM 7314 N ILE B 452 -50.027 2.678 138.853 1.00 11.84 N ANISOU 7314 N ILE B 452 1558 1248 1692 129 371 210 N ATOM 7315 CA ILE B 452 -50.368 2.242 137.495 1.00 10.69 C ANISOU 7315 CA ILE B 452 1361 1113 1586 118 358 228 C ATOM 7316 C ILE B 452 -49.414 1.155 137.011 1.00 14.02 C ANISOU 7316 C ILE B 452 1769 1550 2007 90 323 233 C ATOM 7317 O ILE B 452 -49.863 0.117 136.527 1.00 14.12 O ANISOU 7317 O ILE B 452 1748 1578 2039 84 323 251 O ATOM 7318 CB ILE B 452 -50.408 3.461 136.512 1.00 13.33 C ANISOU 7318 CB ILE B 452 1687 1433 1946 121 347 224 C ATOM 7319 CG1 ILE B 452 -51.487 4.484 136.941 1.00 13.43 C ANISOU 7319 CG1 ILE B 452 1707 1430 1965 152 384 221 C ATOM 7320 CG2 ILE B 452 -50.622 2.991 135.046 1.00 13.30 C ANISOU 7320 CG2 ILE B 452 1635 1442 1977 109 327 242 C ATOM 7321 CD1 ILE B 452 -51.361 5.817 136.283 1.00 18.56 C ANISOU 7321 CD1 ILE B 452 2362 2058 2630 157 372 212 C ATOM 7322 N ILE B 453 -48.091 1.385 137.147 1.00 9.59 N ANISOU 7322 N ILE B 453 1235 984 1425 75 292 215 N ATOM 7323 CA ILE B 453 -47.091 0.424 136.675 1.00 9.23 C ANISOU 7323 CA ILE B 453 1176 951 1379 51 258 217 C ATOM 7324 C ILE B 453 -47.087 -0.864 137.517 1.00 12.07 C ANISOU 7324 C ILE B 453 1542 1324 1721 48 264 225 C ATOM 7325 O ILE B 453 -46.952 -1.950 136.962 1.00 10.35 O ANISOU 7325 O ILE B 453 1296 1119 1516 36 249 237 O ATOM 7326 CB ILE B 453 -45.674 1.069 136.556 1.00 12.18 C ANISOU 7326 CB ILE B 453 1571 1315 1741 36 224 199 C ATOM 7327 CG1 ILE B 453 -45.704 2.334 135.641 1.00 12.35 C ANISOU 7327 CG1 ILE B 453 1586 1323 1785 37 219 196 C ATOM 7328 CG2 ILE B 453 -44.645 0.044 136.054 1.00 12.96 C ANISOU 7328 CG2 ILE B 453 1653 1428 1842 14 192 202 C ATOM 7329 CD1 ILE B 453 -46.197 2.068 134.146 1.00 16.57 C ANISOU 7329 CD1 ILE B 453 2075 1870 2353 34 216 214 C ATOM 7330 N THR B 454 -47.311 -0.746 138.848 1.00 9.58 N ANISOU 7330 N THR B 454 1262 1002 1374 62 286 220 N ATOM 7331 CA THR B 454 -47.425 -1.928 139.719 1.00 9.81 C ANISOU 7331 CA THR B 454 1300 1042 1385 61 296 231 C ATOM 7332 C THR B 454 -48.595 -2.810 139.262 1.00 13.89 C ANISOU 7332 C THR B 454 1774 1571 1932 64 319 257 C ATOM 7333 O THR B 454 -48.434 -4.025 139.119 1.00 14.11 O ANISOU 7333 O THR B 454 1785 1609 1967 51 307 270 O ATOM 7334 CB THR B 454 -47.585 -1.501 141.195 1.00 16.06 C ANISOU 7334 CB THR B 454 2141 1826 2135 79 322 222 C ATOM 7335 OG1 THR B 454 -46.455 -0.723 141.578 1.00 18.20 O ANISOU 7335 OG1 THR B 454 2451 2084 2381 74 293 196 O ATOM 7336 CG2 THR B 454 -47.735 -2.696 142.137 1.00 14.33 C ANISOU 7336 CG2 THR B 454 1934 1618 1893 79 335 237 C ATOM 7337 N GLN B 455 -49.755 -2.187 138.978 1.00 8.30 N ANISOU 7337 N GLN B 455 1048 859 1247 80 350 265 N ATOM 7338 CA GLN B 455 -50.937 -2.912 138.540 1.00 7.42 C ANISOU 7338 CA GLN B 455 893 757 1170 83 370 290 C ATOM 7339 C GLN B 455 -50.809 -3.393 137.097 1.00 11.25 C ANISOU 7339 C GLN B 455 1336 1249 1691 67 338 296 C ATOM 7340 O GLN B 455 -51.315 -4.462 136.764 1.00 12.87 O ANISOU 7340 O GLN B 455 1509 1462 1919 59 337 314 O ATOM 7341 CB GLN B 455 -52.196 -2.063 138.725 1.00 8.74 C ANISOU 7341 CB GLN B 455 1052 918 1352 108 412 296 C ATOM 7342 CG GLN B 455 -52.557 -1.823 140.198 1.00 18.60 C ANISOU 7342 CG GLN B 455 2339 2163 2566 128 453 294 C ATOM 7343 CD GLN B 455 -52.830 -3.112 140.935 1.00 26.51 C ANISOU 7343 CD GLN B 455 3338 3177 3559 123 471 316 C ATOM 7344 OE1 GLN B 455 -53.446 -4.049 140.403 1.00 21.97 O ANISOU 7344 OE1 GLN B 455 2719 2610 3018 114 472 339 O ATOM 7345 NE2 GLN B 455 -52.412 -3.175 142.189 1.00 14.87 N ANISOU 7345 NE2 GLN B 455 1911 1702 2037 130 484 309 N ATOM 7346 N LYS B 456 -50.095 -2.625 136.246 1.00 6.07 N ANISOU 7346 N LYS B 456 672 598 1034 84 292 254 N ATOM 7347 CA LYS B 456 -49.842 -3.017 134.859 1.00 5.66 C ANISOU 7347 CA LYS B 456 588 578 984 96 224 212 C ATOM 7348 C LYS B 456 -48.904 -4.227 134.814 1.00 8.99 C ANISOU 7348 C LYS B 456 1017 974 1424 27 251 283 C ATOM 7349 O LYS B 456 -49.104 -5.132 134.010 1.00 7.10 O ANISOU 7349 O LYS B 456 747 743 1207 19 235 293 O ATOM 7350 CB LYS B 456 -49.236 -1.844 134.077 1.00 7.28 C ANISOU 7350 CB LYS B 456 808 741 1218 45 261 271 C ATOM 7351 CG LYS B 456 -49.091 -2.103 132.588 1.00 12.75 C ANISOU 7351 CG LYS B 456 1468 1442 1934 35 233 276 C ATOM 7352 CD LYS B 456 -48.359 -0.977 131.914 1.00 16.31 C ANISOU 7352 CD LYS B 456 1930 1886 2383 32 217 265 C ATOM 7353 CE LYS B 456 -48.225 -1.197 130.439 1.00 19.00 C ANISOU 7353 CE LYS B 456 2242 2235 2740 24 193 271 C ATOM 7354 NZ LYS B 456 -47.316 -0.202 129.825 1.00 18.55 N ANISOU 7354 NZ LYS B 456 2197 2172 2677 19 178 263 N ATOM 7355 N TYR B 457 -47.884 -4.242 135.706 1.00 7.14 N ANISOU 7355 N TYR B 457 819 738 1157 22 242 271 N ATOM 7356 CA TYR B 457 -46.915 -5.328 135.803 1.00 7.41 C ANISOU 7356 CA TYR B 457 856 779 1181 7 215 269 C ATOM 7357 C TYR B 457 -47.606 -6.637 136.218 1.00 13.80 C ANISOU 7357 C TYR B 457 1651 1593 1998 6 227 288 C ATOM 7358 O TYR B 457 -47.495 -7.639 135.508 1.00 14.56 O ANISOU 7358 O TYR B 457 1723 1696 2114 -5 207 295 O ATOM 7359 CB TYR B 457 -45.798 -4.954 136.811 1.00 8.39 C ANISOU 7359 CB TYR B 457 1023 897 1269 4 205 253 C ATOM 7360 CG TYR B 457 -44.725 -6.007 136.970 1.00 9.60 C ANISOU 7360 CG TYR B 457 1180 1056 1412 -10 175 250 C ATOM 7361 CD1 TYR B 457 -44.872 -7.046 137.887 1.00 11.41 C ANISOU 7361 CD1 TYR B 457 1420 1287 1627 -10 182 262 C ATOM 7362 CD2 TYR B 457 -43.502 -5.889 136.313 1.00 10.13 C ANISOU 7362 CD2 TYR B 457 1242 1125 1481 -23 142 238 C ATOM 7363 CE1 TYR B 457 -43.866 -7.986 138.083 1.00 12.15 C ANISOU 7363 CE1 TYR B 457 1520 1385 1713 -22 153 260 C ATOM 7364 CE2 TYR B 457 -42.478 -6.809 136.521 1.00 10.53 C ANISOU 7364 CE2 TYR B 457 1297 1181 1524 -34 115 235 C ATOM 7365 CZ TYR B 457 -42.664 -7.857 137.410 1.00 16.88 C ANISOU 7365 CZ TYR B 457 2112 1986 2316 -33 119 245 C ATOM 7366 OH TYR B 457 -41.665 -8.778 137.612 1.00 14.36 O ANISOU 7366 OH TYR B 457 1796 1669 1991 -42 90 243 O ATOM 7367 N ILE B 458 -48.359 -6.615 137.360 1.00 10.74 N ANISOU 7367 N ILE B 458 1281 1203 1598 18 262 298 N ATOM 7368 CA ILE B 458 -49.078 -7.806 137.867 1.00 11.02 C ANISOU 7368 CA ILE B 458 1304 1242 1642 16 279 321 C ATOM 7369 C ILE B 458 -50.068 -8.345 136.821 1.00 15.62 C ANISOU 7369 C ILE B 458 1837 1828 2271 13 279 337 C ATOM 7370 O ILE B 458 -50.154 -9.566 136.622 1.00 15.89 O ANISOU 7370 O ILE B 458 1852 1864 2322 1 267 350 O ATOM 7371 CB ILE B 458 -49.782 -7.505 139.237 1.00 14.51 C ANISOU 7371 CB ILE B 458 1773 1681 2060 33 323 331 C ATOM 7372 CG1 ILE B 458 -48.767 -6.985 140.287 1.00 14.45 C ANISOU 7372 CG1 ILE B 458 1819 1669 2003 36 317 312 C ATOM 7373 CG2 ILE B 458 -50.537 -8.754 139.761 1.00 16.05 C ANISOU 7373 CG2 ILE B 458 1953 1880 2266 30 344 359 C ATOM 7374 CD1 ILE B 458 -49.428 -6.354 141.572 1.00 17.22 C ANISOU 7374 CD1 ILE B 458 2204 2016 2322 58 362 314 C ATOM 7375 N ALA B 459 -50.763 -7.431 136.100 1.00 11.26 N ANISOU 7375 N ALA B 459 1265 1274 1740 22 289 336 N ATOM 7376 CA ALA B 459 -51.721 -7.818 135.060 1.00 11.26 C ANISOU 7376 CA ALA B 459 1219 1276 1784 20 284 349 C ATOM 7377 C ALA B 459 -51.027 -8.461 133.836 1.00 15.38 C ANISOU 7377 C ALA B 459 1723 1801 2318 4 240 341 C ATOM 7378 O ALA B 459 -51.694 -9.085 133.008 1.00 15.38 O ANISOU 7378 O ALA B 459 1689 1803 2352 0 228 351 O ATOM 7379 CB ALA B 459 -52.536 -6.606 134.623 1.00 12.16 C ANISOU 7379 CB ALA B 459 1320 1386 1914 35 302 349 C ATOM 7380 N GLY B 460 -49.700 -8.310 133.748 1.00 12.33 N ANISOU 7380 N GLY B 460 1361 1418 1906 -2 215 323 N ATOM 7381 CA GLY B 460 -48.921 -8.837 132.627 1.00 11.30 C ANISOU 7381 CA GLY B 460 1218 1293 1783 -14 177 313 C ATOM 7382 C GLY B 460 -48.134 -10.098 132.944 1.00 14.46 C ANISOU 7382 C GLY B 460 1624 1694 2175 -26 157 312 C ATOM 7383 O GLY B 460 -47.453 -10.638 132.069 1.00 13.82 O ANISOU 7383 O GLY B 460 1534 1618 2099 -33 127 303 O ATOM 7384 N ILE B 461 -48.217 -10.583 134.197 1.00 10.78 N ANISOU 7384 N ILE B 461 1176 1224 1694 -26 174 322 N ATOM 7385 CA ILE B 461 -47.474 -11.789 134.608 1.00 10.18 C ANISOU 7385 CA ILE B 461 1109 1147 1610 -36 155 323 C ATOM 7386 C ILE B 461 -48.130 -13.074 134.051 1.00 13.76 C ANISOU 7386 C ILE B 461 1532 1599 2099 -43 144 337 C ATOM 7387 O ILE B 461 -49.293 -13.346 134.346 1.00 13.19 O ANISOU 7387 O ILE B 461 1443 1522 2047 -42 166 357 O ATOM 7388 CB ILE B 461 -47.323 -11.861 136.171 1.00 12.72 C ANISOU 7388 CB ILE B 461 1465 1466 1901 -32 176 331 C ATOM 7389 CG1 ILE B 461 -46.607 -10.607 136.728 1.00 12.43 C ANISOU 7389 CG1 ILE B 461 1463 1429 1830 -25 181 313 C ATOM 7390 CG2 ILE B 461 -46.596 -13.160 136.595 1.00 13.15 C ANISOU 7390 CG2 ILE B 461 1528 1518 1950 -42 154 336 C ATOM 7391 CD1 ILE B 461 -46.528 -10.555 138.268 1.00 13.77 C ANISOU 7391 CD1 ILE B 461 1672 1596 1964 -19 201 318 C ATOM 7392 N PRO B 462 -47.375 -13.924 133.301 1.00 10.56 N ANISOU 7392 N PRO B 462 1117 1194 1701 -52 109 328 N ATOM 7393 CA PRO B 462 -45.959 -13.794 132.941 1.00 10.50 C ANISOU 7393 CA PRO B 462 1125 1192 1674 -54 82 306 C ATOM 7394 C PRO B 462 -45.737 -13.497 131.434 1.00 14.30 C ANISOU 7394 C PRO B 462 1586 1680 2168 -53 62 292 C ATOM 7395 O PRO B 462 -44.618 -13.194 131.035 1.00 14.47 O ANISOU 7395 O PRO B 462 1615 1708 2174 -53 45 276 O ATOM 7396 CB PRO B 462 -45.409 -15.174 133.302 1.00 12.40 C ANISOU 7396 CB PRO B 462 1368 1426 1916 -61 62 310 C ATOM 7397 CG PRO B 462 -46.626 -16.153 133.012 1.00 16.57 C ANISOU 7397 CG PRO B 462 1870 1947 2481 -65 65 328 C ATOM 7398 CD PRO B 462 -47.881 -15.260 132.946 1.00 12.08 C ANISOU 7398 CD PRO B 462 1287 1380 1925 -59 94 339 C ATOM 7399 N ASP B 463 -46.806 -13.665 130.590 1.00 10.20 N ANISOU 7399 N ASP B 463 1040 1160 1677 -51 61 299 N ATOM 7400 CA ASP B 463 -46.693 -13.600 129.115 1.00 8.79 C ANISOU 7400 CA ASP B 463 844 988 1509 -50 38 287 C ATOM 7401 C ASP B 463 -46.301 -12.222 128.580 1.00 12.54 C ANISOU 7401 C ASP B 463 1326 1471 1967 -44 43 277 C ATOM 7402 O ASP B 463 -45.837 -12.123 127.441 1.00 12.32 O ANISOU 7402 O ASP B 463 1291 1450 1938 -42 25 266 O ATOM 7403 CB ASP B 463 -47.989 -14.092 128.441 1.00 10.26 C ANISOU 7403 CB ASP B 463 1001 1168 1729 -50 33 297 C ATOM 7404 CG ASP B 463 -48.288 -15.564 128.675 1.00 12.17 C ANISOU 7404 CG ASP B 463 1232 1399 1992 -58 19 306 C ATOM 7405 OD1 ASP B 463 -47.351 -16.310 129.057 1.00 10.64 O ANISOU 7405 OD1 ASP B 463 1052 1203 1786 -62 7 299 O ATOM 7406 OD2 ASP B 463 -49.436 -15.987 128.406 1.00 14.92 O ANISOU 7406 OD2 ASP B 463 1557 1740 2373 -61 17 318 O ATOM 7407 N LEU B 464 -46.522 -11.148 129.372 1.00 8.39 N ANISOU 7407 N LEU B 464 814 943 1430 -39 69 282 N ATOM 7408 CA LEU B 464 -46.143 -9.794 128.943 1.00 8.06 C ANISOU 7408 CA LEU B 464 782 906 1376 -35 74 274 C ATOM 7409 C LEU B 464 -44.790 -9.366 129.546 1.00 13.10 C ANISOU 7409 C LEU B 464 1445 1545 1987 -39 71 262 C ATOM 7410 O LEU B 464 -44.549 -8.170 129.733 1.00 13.79 O ANISOU 7410 O LEU B 464 1547 1630 2063 -36 82 258 O ATOM 7411 CB LEU B 464 -47.249 -8.766 129.297 1.00 7.97 C ANISOU 7411 CB LEU B 464 769 888 1371 -26 102 284 C ATOM 7412 CG LEU B 464 -48.545 -8.794 128.412 1.00 11.99 C ANISOU 7412 CG LEU B 464 1249 1397 1910 -20 102 295 C ATOM 7413 CD1 LEU B 464 -48.203 -8.722 126.913 1.00 11.67 C ANISOU 7413 CD1 LEU B 464 1197 1365 1873 -20 75 287 C ATOM 7414 CD2 LEU B 464 -49.411 -10.021 128.721 1.00 12.91 C ANISOU 7414 CD2 LEU B 464 1346 1510 2051 -24 102 308 C ATOM 7415 N ALA B 465 -43.867 -10.344 129.755 1.00 9.47 N ANISOU 7415 N ALA B 465 990 1087 1521 -45 53 255 N ATOM 7416 CA ALA B 465 -42.546 -10.084 130.360 1.00 8.72 C ANISOU 7416 CA ALA B 465 916 994 1405 -50 45 245 C ATOM 7417 C ALA B 465 -41.695 -9.103 129.536 1.00 11.61 C ANISOU 7417 C ALA B 465 1280 1365 1765 -52 38 235 C ATOM 7418 O ALA B 465 -40.833 -8.425 130.095 1.00 11.14 O ANISOU 7418 O ALA B 465 1238 1303 1692 -56 37 228 O ATOM 7419 CB ALA B 465 -41.795 -11.390 130.561 1.00 9.41 C ANISOU 7419 CB ALA B 465 1001 1081 1491 -55 24 241 C ATOM 7420 N GLN B 466 -41.918 -9.045 128.206 1.00 8.12 N ANISOU 7420 N GLN B 466 819 931 1334 -48 32 234 N ATOM 7421 CA GLN B 466 -41.213 -8.084 127.359 1.00 8.25 C ANISOU 7421 CA GLN B 466 835 954 1347 -49 30 229 C ATOM 7422 C GLN B 466 -41.676 -6.664 127.681 1.00 13.67 C ANISOU 7422 C GLN B 466 1532 1631 2030 -47 48 234 C ATOM 7423 O GLN B 466 -40.855 -5.757 127.769 1.00 14.95 O ANISOU 7423 O GLN B 466 1705 1791 2185 -52 48 229 O ATOM 7424 CB GLN B 466 -41.429 -8.404 125.861 1.00 9.45 C ANISOU 7424 CB GLN B 466 967 1117 1506 -44 20 229 C ATOM 7425 CG GLN B 466 -40.594 -7.516 124.909 1.00 10.68 C ANISOU 7425 CG GLN B 466 1121 1281 1655 -45 19 227 C ATOM 7426 CD GLN B 466 -39.105 -7.645 125.165 1.00 18.29 C ANISOU 7426 CD GLN B 466 2088 2250 2611 -52 11 219 C ATOM 7427 OE1 GLN B 466 -38.529 -8.730 125.092 1.00 10.51 O ANISOU 7427 OE1 GLN B 466 1097 1271 1627 -52 -2 212 O ATOM 7428 NE2 GLN B 466 -38.451 -6.528 125.446 1.00 10.63 N ANISOU 7428 NE2 GLN B 466 1127 1276 1638 -59 17 220 N ATOM 7429 N GLU B 467 -42.983 -6.490 127.929 1.00 10.30 N ANISOU 7429 N GLU B 467 1104 1198 1612 -40 64 243 N ATOM 7430 CA GLU B 467 -43.536 -5.191 128.321 1.00 10.36 C ANISOU 7430 CA GLU B 467 1124 1195 1619 -35 83 246 C ATOM 7431 C GLU B 467 -43.155 -4.838 129.745 1.00 15.72 C ANISOU 7431 C GLU B 467 1828 1862 2281 -37 92 240 C ATOM 7432 O GLU B 467 -42.964 -3.657 130.061 1.00 16.65 O ANISOU 7432 O GLU B 467 1964 1971 2393 -36 99 236 O ATOM 7433 CB GLU B 467 -45.062 -5.166 128.135 1.00 11.13 C ANISOU 7433 CB GLU B 467 1207 1290 1734 -24 97 258 C ATOM 7434 CG GLU B 467 -45.476 -5.101 126.675 1.00 13.83 C ANISOU 7434 CG GLU B 467 1527 1638 2088 -20 86 263 C ATOM 7435 CD GLU B 467 -44.842 -3.953 125.908 1.00 20.43 C ANISOU 7435 CD GLU B 467 2369 2475 2918 -20 83 262 C ATOM 7436 OE1 GLU B 467 -44.972 -2.793 126.358 1.00 16.99 O ANISOU 7436 OE1 GLU B 467 1948 2028 2481 -17 97 263 O ATOM 7437 OE2 GLU B 467 -44.187 -4.220 124.875 1.00 10.05 O ANISOU 7437 OE2 GLU B 467 1047 1173 1600 -24 67 259 O ATOM 7438 N GLY B 468 -42.981 -5.867 130.584 1.00 11.66 N ANISOU 7438 N GLY B 468 1321 1350 1759 -40 88 240 N ATOM 7439 CA GLY B 468 -42.473 -5.698 131.938 1.00 11.18 C ANISOU 7439 CA GLY B 468 1290 1281 1679 -42 91 233 C ATOM 7440 C GLY B 468 -41.039 -5.211 131.950 1.00 14.18 C ANISOU 7440 C GLY B 468 1680 1659 2048 -52 71 221 C ATOM 7441 O GLY B 468 -40.697 -4.297 132.703 1.00 14.39 O ANISOU 7441 O GLY B 468 1731 1674 2061 -53 74 213 O ATOM 7442 N TRP B 469 -40.196 -5.773 131.046 1.00 9.37 N ANISOU 7442 N TRP B 469 1052 1062 1448 -59 51 218 N ATOM 7443 CA TRP B 469 -38.799 -5.349 130.903 1.00 8.23 C ANISOU 7443 CA TRP B 469 910 918 1300 -70 33 209 C ATOM 7444 C TRP B 469 -38.716 -3.960 130.227 1.00 11.05 C ANISOU 7444 C TRP B 469 1265 1269 1663 -72 40 210 C ATOM 7445 O TRP B 469 -37.873 -3.140 130.607 1.00 11.00 O ANISOU 7445 O TRP B 469 1272 1254 1653 -80 32 203 O ATOM 7446 CB TRP B 469 -37.991 -6.398 130.107 1.00 6.07 C ANISOU 7446 CB TRP B 469 614 659 1035 -73 15 208 C ATOM 7447 CG TRP B 469 -36.521 -6.084 129.975 1.00 6.67 C ANISOU 7447 CG TRP B 469 686 737 1111 -84 -2 201 C ATOM 7448 CD1 TRP B 469 -35.731 -5.459 130.898 1.00 9.60 C ANISOU 7448 CD1 TRP B 469 1075 1097 1475 -92 -12 194 C ATOM 7449 CD2 TRP B 469 -35.636 -6.569 128.956 1.00 6.33 C ANISOU 7449 CD2 TRP B 469 620 708 1078 -86 -12 199 C ATOM 7450 NE1 TRP B 469 -34.423 -5.446 130.470 1.00 8.85 N ANISOU 7450 NE1 TRP B 469 966 1009 1390 -101 -28 190 N ATOM 7451 CE2 TRP B 469 -34.338 -6.116 129.277 1.00 10.15 C ANISOU 7451 CE2 TRP B 469 1103 1189 1563 -97 -26 194 C ATOM 7452 CE3 TRP B 469 -35.818 -7.331 127.787 1.00 7.49 C ANISOU 7452 CE3 TRP B 469 745 869 1231 -79 -12 201 C ATOM 7453 CZ2 TRP B 469 -33.232 -6.371 128.456 1.00 9.67 C ANISOU 7453 CZ2 TRP B 469 1020 1141 1514 -100 -35 193 C ATOM 7454 CZ3 TRP B 469 -34.719 -7.596 126.984 1.00 8.77 C ANISOU 7454 CZ3 TRP B 469 889 1044 1400 -80 -20 198 C ATOM 7455 CH2 TRP B 469 -33.446 -7.120 127.318 1.00 9.61 C ANISOU 7455 CH2 TRP B 469 992 1148 1509 -91 -29 195 C ATOM 7456 N ASN B 470 -39.643 -3.676 129.274 1.00 5.99 N ANISOU 7456 N ASN B 470 607 649 1018 -36 40 200 N ATOM 7457 CA ASN B 470 -39.710 -2.372 128.604 1.00 5.56 C ANISOU 7457 CA ASN B 470 549 609 955 -4 32 182 C ATOM 7458 C ASN B 470 -40.004 -1.243 129.593 1.00 10.11 C ANISOU 7458 C ASN B 470 1159 1127 1555 -62 70 218 C ATOM 7459 O ASN B 470 -39.318 -0.221 129.574 1.00 10.63 O ANISOU 7459 O ASN B 470 1234 1182 1623 -69 65 214 O ATOM 7460 CB ASN B 470 -40.760 -2.385 127.487 1.00 4.76 C ANISOU 7460 CB ASN B 470 435 499 874 -11 48 206 C ATOM 7461 CG ASN B 470 -40.379 -3.239 126.300 1.00 21.18 C ANISOU 7461 CG ASN B 470 2494 2575 2977 -55 57 236 C ATOM 7462 OD1 ASN B 470 -39.210 -3.602 126.108 1.00 14.87 O ANISOU 7462 OD1 ASN B 470 1690 1784 2174 -63 45 231 O ATOM 7463 ND2 ASN B 470 -41.364 -3.582 125.474 1.00 8.53 N ANISOU 7463 ND2 ASN B 470 879 981 1383 -45 59 243 N ATOM 7464 N ASP B 471 -41.044 -1.419 130.456 1.00 6.55 N ANISOU 7464 N ASP B 471 721 670 1099 -50 86 218 N ATOM 7465 CA ASP B 471 -41.429 -0.385 131.437 1.00 6.36 C ANISOU 7465 CA ASP B 471 724 626 1065 -44 100 212 C ATOM 7466 C ASP B 471 -40.389 -0.243 132.555 1.00 10.67 C ANISOU 7466 C ASP B 471 1297 1162 1593 -53 85 197 C ATOM 7467 O ASP B 471 -40.269 0.831 133.144 1.00 10.14 O ANISOU 7467 O ASP B 471 1256 1077 1521 -52 87 188 O ATOM 7468 CB ASP B 471 -42.829 -0.671 132.026 1.00 7.54 C ANISOU 7468 CB ASP B 471 876 774 1213 -27 125 218 C ATOM 7469 CG ASP B 471 -43.977 -0.462 131.038 1.00 11.97 C ANISOU 7469 CG ASP B 471 1414 1339 1796 -16 138 231 C ATOM 7470 OD1 ASP B 471 -43.809 0.340 130.095 1.00 9.73 O ANISOU 7470 OD1 ASP B 471 1122 1052 1523 -18 133 234 O ATOM 7471 OD2 ASP B 471 -45.066 -1.027 131.268 1.00 16.55 O ANISOU 7471 OD2 ASP B 471 1983 1922 2382 -6 155 240 O ATOM 7472 N LYS B 472 -39.632 -1.332 132.848 1.00 8.76 N ANISOU 7472 N LYS B 472 1051 931 1344 -61 68 195 N ATOM 7473 CA LYS B 472 -38.555 -1.284 133.846 1.00 8.49 C ANISOU 7473 CA LYS B 472 1042 890 1295 -71 48 182 C ATOM 7474 C LYS B 472 -37.370 -0.465 133.316 1.00 11.97 C ANISOU 7474 C LYS B 472 1476 1324 1748 -86 27 176 C ATOM 7475 O LYS B 472 -36.711 0.243 134.082 1.00 11.36 O ANISOU 7475 O LYS B 472 1422 1231 1664 -93 13 164 O ATOM 7476 CB LYS B 472 -38.104 -2.710 134.236 1.00 11.05 C ANISOU 7476 CB LYS B 472 1361 1227 1612 -74 34 183 C ATOM 7477 CG LYS B 472 -37.016 -2.744 135.341 1.00 15.50 C ANISOU 7477 CG LYS B 472 1949 1783 2158 -82 9 170 C ATOM 7478 CD LYS B 472 -37.483 -2.039 136.626 1.00 17.58 C ANISOU 7478 CD LYS B 472 2254 2029 2396 -74 18 161 C ATOM 7479 CE LYS B 472 -36.445 -2.075 137.706 1.00 3.05 C ANISOU 7479 CE LYS B 472 384 385 392 -1 -2 3 C ATOM 7480 NZ LYS B 472 -36.870 -1.294 138.893 1.00 10.08 N ANISOU 7480 NZ LYS B 472 1378 1053 1399 -71 -3 135 N ATOM 7481 N ARG B 473 -37.146 -0.509 132.007 1.00 8.39 N ANISOU 7481 N ARG B 473 992 882 1313 -91 27 186 N ATOM 7482 CA ARG B 473 -36.084 0.269 131.382 1.00 8.16 C ANISOU 7482 CA ARG B 473 952 848 1299 -106 14 186 C ATOM 7483 C ARG B 473 -36.531 1.686 131.134 1.00 11.31 C ANISOU 7483 C ARG B 473 1362 1229 1706 -104 25 189 C ATOM 7484 O ARG B 473 -35.733 2.604 131.230 1.00 11.76 O ANISOU 7484 O ARG B 473 1426 1271 1772 -117 12 184 O ATOM 7485 CB ARG B 473 -35.630 -0.388 130.070 1.00 6.79 C ANISOU 7485 CB ARG B 473 743 697 1138 -109 12 197 C ATOM 7486 CG ARG B 473 -34.827 -1.674 130.281 1.00 8.96 C ANISOU 7486 CG ARG B 473 1006 986 1411 -113 -5 193 C ATOM 7487 CD ARG B 473 -34.440 -2.317 128.965 1.00 9.99 C ANISOU 7487 CD ARG B 473 1106 1139 1553 -113 -4 201 C ATOM 7488 NE ARG B 473 -35.585 -2.929 128.296 1.00 8.79 N ANISOU 7488 NE ARG B 473 945 997 1397 -99 10 208 N ATOM 7489 CZ ARG B 473 -35.532 -3.470 127.082 1.00 16.98 C ANISOU 7489 CZ ARG B 473 1960 2052 2440 -94 13 214 C ATOM 7490 NH1 ARG B 473 -34.396 -3.458 126.392 1.00 3.02 N ANISOU 7490 NH1 ARG B 473 382 382 382 0 0 0 N ATOM 7491 NH2 ARG B 473 -36.615 -4.013 126.543 1.00 4.04 N ANISOU 7491 NH2 ARG B 473 472 493 571 -1 -3 45 N ATOM 7492 N ARG B 474 -37.816 1.875 130.856 1.00 7.89 N ANISOU 7492 N ARG B 474 930 796 1273 -88 47 195 N ATOM 7493 CA ARG B 474 -38.354 3.183 130.509 1.00 7.55 C ANISOU 7493 CA ARG B 474 894 734 1239 -84 59 200 C ATOM 7494 C ARG B 474 -38.598 4.067 131.757 1.00 11.05 C ANISOU 7494 C ARG B 474 1374 1151 1672 -78 61 184 C ATOM 7495 O ARG B 474 -38.347 5.273 131.711 1.00 11.29 O ANISOU 7495 O ARG B 474 1418 1160 1712 -83 57 181 O ATOM 7496 CB ARG B 474 -39.648 3.027 129.685 1.00 7.10 C ANISOU 7496 CB ARG B 474 822 688 1189 -68 80 213 C ATOM 7497 CG ARG B 474 -40.217 4.345 129.164 1.00 12.32 C ANISOU 7497 CG ARG B 474 1487 1330 1863 -61 90 221 C ATOM 7498 CD ARG B 474 -41.410 4.112 128.249 1.00 12.68 C ANISOU 7498 CD ARG B 474 1513 1388 1917 -46 105 236 C ATOM 7499 NE ARG B 474 -42.462 3.324 128.903 1.00 9.10 N ANISOU 7499 NE ARG B 474 1059 940 1457 -31 118 233 N ATOM 7500 CZ ARG B 474 -43.475 3.859 129.573 1.00 18.65 C ANISOU 7500 CZ ARG B 474 2283 2136 2667 -15 137 231 C ATOM 7501 NH1 ARG B 474 -43.603 5.176 129.655 1.00 9.18 N ANISOU 7501 NH1 ARG B 474 1100 913 1474 -10 143 228 N ATOM 7502 NH2 ARG B 474 -44.379 3.080 130.151 1.00 10.01 N ANISOU 7502 NH2 ARG B 474 1185 1048 1569 -3 152 231 N ATOM 7503 N LEU B 475 -39.085 3.468 132.861 1.00 7.60 N ANISOU 7503 N LEU B 475 957 715 1214 -68 68 175 N ATOM 7504 CA LEU B 475 -39.470 4.240 134.052 1.00 7.66 C ANISOU 7504 CA LEU B 475 1004 701 1207 -57 75 160 C ATOM 7505 C LEU B 475 -38.781 3.735 135.338 1.00 11.95 C ANISOU 7505 C LEU B 475 1574 1241 1725 -62 58 144 C ATOM 7506 O LEU B 475 -38.989 4.312 136.410 1.00 12.23 O ANISOU 7506 O LEU B 475 1647 1258 1741 -53 61 128 O ATOM 7507 CB LEU B 475 -41.013 4.205 134.234 1.00 7.62 C ANISOU 7507 CB LEU B 475 1002 696 1198 -33 108 165 C ATOM 7508 CG LEU B 475 -41.858 4.703 133.036 1.00 11.93 C ANISOU 7508 CG LEU B 475 1522 1243 1768 -25 124 181 C ATOM 7509 CD1 LEU B 475 -43.316 4.377 133.234 1.00 12.02 C ANISOU 7509 CD1 LEU B 475 1528 1260 1779 -2 154 189 C ATOM 7510 CD2 LEU B 475 -41.673 6.205 132.812 1.00 14.90 C ANISOU 7510 CD2 LEU B 475 1912 1592 2156 -26 120 177 C ATOM 7511 N ASN B 476 -37.985 2.639 135.236 1.00 9.06 N ANISOU 7511 N ASN B 476 1191 894 1358 -74 39 147 N ATOM 7512 CA ASN B 476 -37.396 1.952 136.415 1.00 9.23 C ANISOU 7512 CA ASN B 476 1236 917 1355 -77 22 136 C ATOM 7513 C ASN B 476 -38.520 1.433 137.346 1.00 14.30 C ANISOU 7513 C ASN B 476 1900 1562 1971 -57 47 136 C ATOM 7514 O ASN B 476 -38.311 1.260 138.548 1.00 15.24 O ANISOU 7514 O ASN B 476 2053 1675 2062 -53 40 125 O ATOM 7515 CB ASN B 476 -36.408 2.879 137.181 1.00 10.41 C ANISOU 7515 CB ASN B 476 1415 1042 1497 -88 -7 117 C ATOM 7516 CG ASN B 476 -35.548 2.144 138.202 1.00 28.04 C ANISOU 7516 CG ASN B 476 3666 3277 3709 -95 -35 107 C ATOM 7517 OD1 ASN B 476 -35.205 0.964 138.036 1.00 16.80 O ANISOU 7517 OD1 ASN B 476 2222 1874 2287 -99 -42 116 O ATOM 7518 ND2 ASN B 476 -35.158 2.837 139.255 1.00 20.46 N ANISOU 7518 ND2 ASN B 476 2747 2296 2731 -96 -54 87 N ATOM 7519 N LEU B 477 -39.701 1.168 136.769 1.00 10.52 N ANISOU 7519 N LEU B 477 1401 1093 1502 -44 78 151 N ATOM 7520 CA LEU B 477 -40.851 0.715 137.519 1.00 10.38 C ANISOU 7520 CA LEU B 477 1398 1080 1468 -25 107 156 C ATOM 7521 C LEU B 477 -41.318 -0.670 137.038 1.00 15.27 C ANISOU 7521 C LEU B 477 1984 1721 2096 -25 115 174 C ATOM 7522 O LEU B 477 -41.202 -0.989 135.856 1.00 15.13 O ANISOU 7522 O LEU B 477 1932 1715 2103 -33 108 183 O ATOM 7523 CB LEU B 477 -42.001 1.736 137.409 1.00 10.08 C ANISOU 7523 CB LEU B 477 1365 1029 1437 -7 138 156 C ATOM 7524 CG LEU B 477 -41.782 3.073 138.108 1.00 14.21 C ANISOU 7524 CG LEU B 477 1927 1526 1946 -1 135 136 C ATOM 7525 CD1 LEU B 477 -42.911 4.030 137.803 1.00 14.50 C ANISOU 7525 CD1 LEU B 477 1962 1550 1996 18 165 139 C ATOM 7526 CD2 LEU B 477 -41.647 2.889 139.600 1.00 16.22 C ANISOU 7526 CD2 LEU B 477 2227 1775 2162 7 136 122 C ATOM 7527 N PRO B 478 -41.876 -1.504 137.942 1.00 12.45 N ANISOU 7527 N PRO B 478 1640 1370 1720 -16 131 180 N ATOM 7528 CA PRO B 478 -42.058 -1.273 139.380 1.00 12.71 C ANISOU 7528 CA PRO B 478 1718 1394 1719 -4 143 171 C ATOM 7529 C PRO B 478 -40.758 -1.461 140.159 1.00 16.35 C ANISOU 7529 C PRO B 478 2207 1850 2156 -15 108 157 C ATOM 7530 O PRO B 478 -39.715 -1.752 139.566 1.00 15.38 O ANISOU 7530 O PRO B 478 2065 1732 2048 -33 76 155 O ATOM 7531 CB PRO B 478 -43.109 -2.320 139.754 1.00 14.48 C ANISOU 7531 CB PRO B 478 1934 1630 1939 7 172 190 C ATOM 7532 CG PRO B 478 -42.806 -3.469 138.851 1.00 18.74 C ANISOU 7532 CG PRO B 478 2434 2185 2502 -7 154 203 C ATOM 7533 CD PRO B 478 -42.338 -2.850 137.549 1.00 13.94 C ANISOU 7533 CD PRO B 478 1800 1577 1922 -17 137 198 C ATOM 7534 N ARG B 479 -40.813 -1.287 141.488 1.00 13.23 N ANISOU 7534 N ARG B 479 1858 1447 1724 -5 113 147 N ATOM 7535 CA ARG B 479 -39.662 -1.524 142.341 1.00 12.85 C ANISOU 7535 CA ARG B 479 1839 1394 1649 -14 78 135 C ATOM 7536 C ARG B 479 -39.249 -2.994 142.265 1.00 16.70 C ANISOU 7536 C ARG B 479 2306 1898 2140 -23 62 150 C ATOM 7537 O ARG B 479 -40.077 -3.878 142.484 1.00 16.33 O ANISOU 7537 O ARG B 479 2254 1863 2089 -15 88 168 O ATOM 7538 CB ARG B 479 -39.982 -1.142 143.797 1.00 12.22 C ANISOU 7538 CB ARG B 479 1816 1303 1523 4 90 123 C ATOM 7539 CG ARG B 479 -38.790 -1.303 144.732 1.00 18.17 C ANISOU 7539 CG ARG B 479 2605 2050 2247 -5 48 108 C ATOM 7540 CD ARG B 479 -39.198 -1.884 146.072 1.00 21.43 C ANISOU 7540 CD ARG B 479 3062 2467 2612 12 64 112 C ATOM 7541 NE ARG B 479 -38.032 -2.224 146.892 1.00 23.84 N ANISOU 7541 NE ARG B 479 3399 2769 2892 3 18 101 N ATOM 7542 CZ ARG B 479 -37.359 -3.367 146.781 1.00 32.19 C ANISOU 7542 CZ ARG B 479 4437 3838 3957 -10 -8 115 C ATOM 7543 NH1 ARG B 479 -37.721 -4.274 145.879 1.00 11.73 N ANISOU 7543 NH1 ARG B 479 1797 1262 1398 -16 7 137 N ATOM 7544 NH2 ARG B 479 -36.306 -3.602 147.555 1.00 16.33 N ANISOU 7544 NH2 ARG B 479 2456 1824 1924 -16 -51 105 N ATOM 7545 N LEU B 480 -37.994 -3.254 141.900 1.00 13.63 N ANISOU 7545 N LEU B 480 1904 1511 1765 -41 22 144 N ATOM 7546 CA LEU B 480 -37.457 -4.614 141.872 1.00 13.00 C ANISOU 7546 CA LEU B 480 1807 1444 1688 -49 3 156 C ATOM 7547 C LEU B 480 -36.176 -4.675 142.680 1.00 16.22 C ANISOU 7547 C LEU B 480 2241 1846 2078 -57 -40 143 C ATOM 7548 O LEU B 480 -35.454 -3.679 142.762 1.00 15.52 O ANISOU 7548 O LEU B 480 2165 1744 1990 -65 -63 125 O ATOM 7549 CB LEU B 480 -37.183 -5.074 140.410 1.00 12.79 C ANISOU 7549 CB LEU B 480 1727 1429 1702 -60 -4 165 C ATOM 7550 CG LEU B 480 -38.403 -5.129 139.462 1.00 17.91 C ANISOU 7550 CG LEU B 480 2346 2086 2374 -53 31 178 C ATOM 7551 CD1 LEU B 480 -37.982 -5.524 138.067 1.00 18.04 C ANISOU 7551 CD1 LEU B 480 2318 2113 2424 -63 18 183 C ATOM 7552 CD2 LEU B 480 -39.453 -6.094 139.972 1.00 20.83 C ANISOU 7552 CD2 LEU B 480 2719 2462 2734 -42 57 195 C ATOM 7553 N ASP B 481 -35.886 -5.834 143.292 1.00 12.49 N ANISOU 7553 N ASP B 481 1776 1379 1589 -57 -54 153 N ATOM 7554 CA ASP B 481 -34.625 -6.027 143.998 1.00 12.12 C ANISOU 7554 CA ASP B 481 1749 1327 1528 -65 -99 143 C ATOM 7555 C ASP B 481 -33.490 -6.071 143.007 1.00 14.73 C ANISOU 7555 C ASP B 481 2038 1661 1898 -82 -131 138 C ATOM 7556 O ASP B 481 -33.644 -6.632 141.917 1.00 13.77 O ANISOU 7556 O ASP B 481 1873 1551 1807 -85 -120 149 O ATOM 7557 CB ASP B 481 -34.648 -7.336 144.817 1.00 13.91 C ANISOU 7557 CB ASP B 481 1992 1561 1733 -59 -105 158 C ATOM 7558 CG ASP B 481 -35.598 -7.322 145.994 1.00 21.46 C ANISOU 7558 CG ASP B 481 2996 2514 2643 -42 -76 163 C ATOM 7559 OD1 ASP B 481 -36.049 -6.227 146.377 1.00 21.32 O ANISOU 7559 OD1 ASP B 481 3007 2487 2607 -34 -58 150 O ATOM 7560 OD2 ASP B 481 -35.808 -8.393 146.597 1.00 27.39 O ANISOU 7560 OD2 ASP B 481 3758 3271 3376 -37 -72 181 O ATOM 7561 N VAL B 482 -32.349 -5.492 143.364 1.00 11.16 N ANISOU 7561 N VAL B 482 1597 1198 1445 -93 -171 122 N ATOM 7562 CA VAL B 482 -31.159 -5.587 142.532 1.00 10.17 C ANISOU 7562 CA VAL B 482 1431 1077 1358 -109 -202 120 C ATOM 7563 C VAL B 482 -30.588 -7.004 142.652 1.00 13.34 C ANISOU 7563 C VAL B 482 1818 1489 1763 -109 -223 131 C ATOM 7564 O VAL B 482 -30.629 -7.587 143.738 1.00 13.78 O ANISOU 7564 O VAL B 482 1907 1541 1787 -101 -235 134 O ATOM 7565 CB VAL B 482 -30.103 -4.498 142.915 1.00 13.90 C ANISOU 7565 CB VAL B 482 1917 1531 1833 -122 -240 101 C ATOM 7566 CG1 VAL B 482 -28.793 -4.709 142.156 1.00 13.48 C ANISOU 7566 CG1 VAL B 482 1819 1483 1821 -139 -272 101 C ATOM 7567 CG2 VAL B 482 -30.651 -3.096 142.668 1.00 13.38 C ANISOU 7567 CG2 VAL B 482 1864 1452 1769 -123 -219 90 C ATOM 7568 N ALA B 483 -30.158 -7.600 141.518 1.00 9.33 N ANISOU 7568 N ALA B 483 1261 993 1292 -114 -225 139 N ATOM 7569 CA ALA B 483 -29.608 -8.966 141.519 1.00 9.02 C ANISOU 7569 CA ALA B 483 1204 963 1262 -112 -244 149 C ATOM 7570 C ALA B 483 -28.424 -9.080 142.477 1.00 12.98 C ANISOU 7570 C ALA B 483 1722 1455 1754 -118 -293 141 C ATOM 7571 O ALA B 483 -27.618 -8.151 142.574 1.00 11.85 O ANISOU 7571 O ALA B 483 1580 1303 1620 -129 -318 127 O ATOM 7572 CB ALA B 483 -29.185 -9.363 140.114 1.00 9.20 C ANISOU 7572 CB ALA B 483 1173 998 1326 -117 -240 153 C ATOM 7573 N VAL B 484 -28.351 -10.200 143.236 1.00 11.00 N ANISOU 7573 N VAL B 484 1488 1205 1486 -110 -308 150 N ATOM 7574 CA VAL B 484 -27.269 -10.431 144.207 1.00 10.91 C ANISOU 7574 CA VAL B 484 1496 1186 1464 -113 -358 145 C ATOM 7575 C VAL B 484 -25.899 -10.349 143.521 1.00 14.88 C ANISOU 7575 C VAL B 484 1954 1690 2009 -125 -392 139 C ATOM 7576 O VAL B 484 -25.023 -9.615 143.979 1.00 14.52 O ANISOU 7576 O VAL B 484 1916 1634 1966 -135 -427 126 O ATOM 7577 CB VAL B 484 -27.456 -11.779 144.965 1.00 14.35 C ANISOU 7577 CB VAL B 484 1952 1623 1878 -101 -366 162 C ATOM 7578 CG1 VAL B 484 -26.329 -12.003 145.971 1.00 14.11 C ANISOU 7578 CG1 VAL B 484 1942 1584 1835 -103 -421 157 C ATOM 7579 CG2 VAL B 484 -28.814 -11.828 145.657 1.00 14.22 C ANISOU 7579 CG2 VAL B 484 1978 1606 1820 -90 -328 171 C ATOM 7580 N TYR B 485 -25.740 -11.051 142.393 1.00 12.01 N ANISOU 7580 N TYR B 485 1542 1339 1681 -123 -379 146 N ATOM 7581 CA TYR B 485 -24.514 -10.987 141.608 1.00 11.74 C ANISOU 7581 CA TYR B 485 1460 1310 1690 -132 -401 142 C ATOM 7582 C TYR B 485 -24.811 -10.656 140.153 1.00 14.76 C ANISOU 7582 C TYR B 485 1803 1705 2101 -135 -364 143 C ATOM 7583 O TYR B 485 -25.730 -11.229 139.561 1.00 14.39 O ANISOU 7583 O TYR B 485 1750 1666 2051 -125 -331 151 O ATOM 7584 CB TYR B 485 -23.717 -12.302 141.712 1.00 13.22 C ANISOU 7584 CB TYR B 485 1629 1502 1894 -125 -430 149 C ATOM 7585 CG TYR B 485 -22.515 -12.343 140.788 1.00 15.91 C ANISOU 7585 CG TYR B 485 1914 1850 2282 -131 -445 146 C ATOM 7586 CD1 TYR B 485 -21.337 -11.672 141.113 1.00 18.73 C ANISOU 7586 CD1 TYR B 485 2259 2199 2658 -144 -484 138 C ATOM 7587 CD2 TYR B 485 -22.583 -12.980 139.551 1.00 16.55 C ANISOU 7587 CD2 TYR B 485 1954 1945 2390 -123 -419 151 C ATOM 7588 CE1 TYR B 485 -20.253 -11.645 140.234 1.00 20.19 C ANISOU 7588 CE1 TYR B 485 2389 2392 2890 -149 -492 138 C ATOM 7589 CE2 TYR B 485 -21.509 -12.952 138.662 1.00 17.77 C ANISOU 7589 CE2 TYR B 485 2058 2109 2587 -126 -426 149 C ATOM 7590 CZ TYR B 485 -20.341 -12.288 139.010 1.00 25.61 C ANISOU 7590 CZ TYR B 485 3037 3095 3600 -139 -461 144 C ATOM 7591 OH TYR B 485 -19.269 -12.282 138.149 1.00 25.45 O ANISOU 7591 OH TYR B 485 2963 3084 3623 -142 -465 145 O ATOM 7592 N ARG B 486 -24.029 -9.738 139.571 1.00 10.42 N ANISOU 7592 N ARG B 486 1226 1155 1580 -148 -372 137 N ATOM 7593 CA ARG B 486 -24.143 -9.377 138.159 1.00 9.63 C ANISOU 7593 CA ARG B 486 1087 1066 1506 -151 -339 140 C ATOM 7594 C ARG B 486 -22.765 -9.403 137.504 1.00 14.20 C ANISOU 7594 C ARG B 486 1618 1652 2127 -158 -359 140 C ATOM 7595 O ARG B 486 -21.753 -9.212 138.190 1.00 14.13 O ANISOU 7595 O ARG B 486 1608 1634 2129 -167 -398 135 O ATOM 7596 CB ARG B 486 -24.780 -7.985 138.003 1.00 8.63 C ANISOU 7596 CB ARG B 486 976 931 1370 -160 -318 135 C ATOM 7597 CG ARG B 486 -26.234 -7.920 138.444 1.00 14.96 C ANISOU 7597 CG ARG B 486 1819 1730 2136 -149 -289 137 C ATOM 7598 CD ARG B 486 -26.638 -6.504 138.792 1.00 18.80 C ANISOU 7598 CD ARG B 486 2332 2200 2609 -157 -282 128 C ATOM 7599 NE ARG B 486 -25.936 -6.025 139.984 1.00 23.48 N ANISOU 7599 NE ARG B 486 2955 2776 3189 -165 -322 116 N ATOM 7600 CZ ARG B 486 -25.807 -4.743 140.302 1.00 31.36 C ANISOU 7600 CZ ARG B 486 3973 3757 4186 -176 -331 105 C ATOM 7601 NH1 ARG B 486 -26.295 -3.803 139.503 1.00 16.56 N ANISOU 7601 NH1 ARG B 486 2089 1880 2324 -180 -303 106 N ATOM 7602 NH2 ARG B 486 -25.159 -4.388 141.403 1.00 15.49 N ANISOU 7602 NH2 ARG B 486 1992 1730 2163 -182 -372 92 N ATOM 7603 N ASP B 487 -22.720 -9.641 136.172 1.00 11.80 N ANISOU 7603 N ASP B 487 1274 1364 1846 -154 -331 145 N ATOM 7604 CA ASP B 487 -21.463 -9.691 135.398 1.00 12.30 C ANISOU 7604 CA ASP B 487 1287 1437 1949 -158 -339 148 C ATOM 7605 C ASP B 487 -20.468 -8.609 135.886 1.00 16.56 C ANISOU 7605 C ASP B 487 1820 1963 2508 -179 -369 144 C ATOM 7606 O ASP B 487 -20.662 -7.423 135.610 1.00 16.43 O ANISOU 7606 O ASP B 487 1807 1940 2495 -192 -356 144 O ATOM 7607 CB ASP B 487 -21.765 -9.518 133.884 1.00 14.42 C ANISOU 7607 CB ASP B 487 1526 1722 2231 -154 -297 154 C ATOM 7608 CG ASP B 487 -20.571 -9.753 132.965 1.00 21.69 C ANISOU 7608 CG ASP B 487 2394 2657 3190 -153 -296 158 C ATOM 7609 OD1 ASP B 487 -19.456 -9.988 133.485 1.00 21.93 O ANISOU 7609 OD1 ASP B 487 2406 2684 3243 -157 -329 157 O ATOM 7610 OD2 ASP B 487 -20.761 -9.729 131.729 1.00 22.84 O ANISOU 7610 OD2 ASP B 487 2517 2818 3342 -147 -262 163 O ATOM 7611 N GLN B 488 -19.423 -9.026 136.653 1.00 12.89 N ANISOU 7611 N GLN B 488 1347 1493 2059 -182 -413 142 N ATOM 7612 CA GLN B 488 -18.458 -8.087 137.261 1.00 13.45 C ANISOU 7612 CA GLN B 488 1413 1547 2149 -202 -451 137 C ATOM 7613 C GLN B 488 -17.623 -7.317 136.215 1.00 17.95 C ANISOU 7613 C GLN B 488 1932 2124 2765 -217 -439 144 C ATOM 7614 O GLN B 488 -17.045 -6.270 136.536 1.00 17.54 O ANISOU 7614 O GLN B 488 1877 2056 2732 -238 -462 142 O ATOM 7615 CB GLN B 488 -17.546 -8.808 138.282 1.00 15.42 C ANISOU 7615 CB GLN B 488 1664 1790 2406 -200 -504 134 C ATOM 7616 CG GLN B 488 -16.757 -9.982 137.696 1.00 33.84 C ANISOU 7616 CG GLN B 488 3950 4139 4770 -186 -507 141 C ATOM 7617 CD GLN B 488 -15.870 -10.632 138.733 1.00 56.63 C ANISOU 7617 CD GLN B 488 6838 7016 7664 -184 -562 138 C ATOM 7618 OE1 GLN B 488 -15.074 -9.971 139.410 1.00 52.58 O ANISOU 7618 OE1 GLN B 488 6323 6488 7166 -200 -604 134 O ATOM 7619 NE2 GLN B 488 -15.936 -11.950 138.826 1.00 50.20 N ANISOU 7619 NE2 GLN B 488 6024 6208 6842 -163 -565 142 N ATOM 7620 N ALA B 489 -17.586 -7.816 134.963 1.00 14.46 N ANISOU 7620 N ALA B 489 1451 1703 2339 -206 -402 153 N ATOM 7621 CA ALA B 489 -16.903 -7.121 133.872 1.00 14.42 C ANISOU 7621 CA ALA B 489 1399 1706 2372 -218 -380 164 C ATOM 7622 C ALA B 489 -17.760 -5.958 133.364 1.00 17.63 C ANISOU 7622 C ALA B 489 1824 2108 2765 -228 -348 167 C ATOM 7623 O ALA B 489 -17.280 -5.122 132.598 1.00 17.63 O ANISOU 7623 O ALA B 489 1794 2110 2794 -242 -332 177 O ATOM 7624 CB ALA B 489 -16.615 -8.091 132.735 1.00 15.12 C ANISOU 7624 CB ALA B 489 1446 1821 2477 -198 -351 171 C ATOM 7625 N VAL B 490 -19.036 -5.910 133.789 1.00 13.44 N ANISOU 7625 N VAL B 490 1343 1571 2193 -220 -337 160 N ATOM 7626 CA VAL B 490 -19.981 -4.889 133.335 1.00 12.94 C ANISOU 7626 CA VAL B 490 1300 1502 2114 -226 -306 163 C ATOM 7627 C VAL B 490 -20.555 -4.090 134.532 1.00 15.69 C ANISOU 7627 C VAL B 490 1700 1825 2437 -235 -327 151 C ATOM 7628 O VAL B 490 -20.822 -2.895 134.402 1.00 14.88 O ANISOU 7628 O VAL B 490 1609 1709 2337 -248 -319 151 O ATOM 7629 CB VAL B 490 -21.125 -5.524 132.469 1.00 16.21 C ANISOU 7629 CB VAL B 490 1721 1935 2504 -205 -263 166 C ATOM 7630 CG1 VAL B 490 -22.073 -4.451 131.938 1.00 15.51 C ANISOU 7630 CG1 VAL B 490 1650 1841 2403 -210 -233 171 C ATOM 7631 CG2 VAL B 490 -20.551 -6.353 131.320 1.00 15.95 C ANISOU 7631 CG2 VAL B 490 1642 1926 2491 -193 -244 175 C ATOM 7632 N TYR B 491 -20.731 -4.755 135.693 1.00 12.14 N ANISOU 7632 N TYR B 491 1283 1368 1961 -227 -355 140 N ATOM 7633 CA TYR B 491 -21.412 -4.148 136.842 1.00 12.20 C ANISOU 7633 CA TYR B 491 1346 1355 1936 -229 -370 128 C ATOM 7634 C TYR B 491 -20.539 -4.062 138.084 1.00 17.43 C ANISOU 7634 C TYR B 491 2024 1999 2599 -239 -424 117 C ATOM 7635 O TYR B 491 -19.723 -4.949 138.335 1.00 17.63 O ANISOU 7635 O TYR B 491 2029 2031 2637 -236 -451 118 O ATOM 7636 CB TYR B 491 -22.713 -4.913 137.165 1.00 12.11 C ANISOU 7636 CB TYR B 491 1369 1350 1881 -208 -346 127 C ATOM 7637 CG TYR B 491 -23.745 -4.840 136.065 1.00 12.42 C ANISOU 7637 CG TYR B 491 1401 1402 1917 -199 -297 135 C ATOM 7638 CD1 TYR B 491 -24.672 -3.804 136.018 1.00 13.69 C ANISOU 7638 CD1 TYR B 491 1587 1552 2062 -200 -275 133 C ATOM 7639 CD2 TYR B 491 -23.817 -5.825 135.085 1.00 13.05 C ANISOU 7639 CD2 TYR B 491 1449 1504 2006 -187 -275 144 C ATOM 7640 CE1 TYR B 491 -25.632 -3.737 135.010 1.00 12.11 C ANISOU 7640 CE1 TYR B 491 1378 1363 1859 -191 -233 142 C ATOM 7641 CE2 TYR B 491 -24.773 -5.769 134.071 1.00 13.48 C ANISOU 7641 CE2 TYR B 491 1497 1569 2054 -178 -235 151 C ATOM 7642 CZ TYR B 491 -25.671 -4.715 134.030 1.00 16.53 C ANISOU 7642 CZ TYR B 491 1908 1946 2429 -181 -215 151 C ATOM 7643 OH TYR B 491 -26.609 -4.654 133.034 1.00 15.22 O ANISOU 7643 OH TYR B 491 1735 1790 2258 -172 -179 159 O ATOM 7644 N ASN B 492 -20.783 -3.033 138.915 1.00 14.61 N ANISOU 7644 N ASN B 492 1708 1618 2225 -248 -442 104 N ATOM 7645 CA ASN B 492 -20.176 -2.904 140.233 1.00 14.80 C ANISOU 7645 CA ASN B 492 1762 1622 2238 -255 -495 90 C ATOM 7646 C ASN B 492 -21.136 -3.503 141.269 1.00 17.42 C ANISOU 7646 C ASN B 492 2150 1953 2513 -235 -493 82 C ATOM 7647 O ASN B 492 -22.200 -2.935 141.523 1.00 17.16 O ANISOU 7647 O ASN B 492 2158 1913 2449 -228 -468 76 O ATOM 7648 CB ASN B 492 -19.889 -1.409 140.553 1.00 16.61 C ANISOU 7648 CB ASN B 492 2008 1824 2480 -276 -517 78 C ATOM 7649 CG ASN B 492 -19.284 -1.165 141.926 1.00 40.24 C ANISOU 7649 CG ASN B 492 5036 4793 5458 -283 -577 60 C ATOM 7650 OD1 ASN B 492 -18.937 -2.099 142.666 1.00 37.00 O ANISOU 7650 OD1 ASN B 492 4637 4389 5032 -274 -607 58 O ATOM 7651 ND2 ASN B 492 -19.135 0.102 142.288 1.00 31.29 N ANISOU 7651 ND2 ASN B 492 3925 3632 4331 -300 -598 46 N ATOM 7652 N ASN B 493 -20.792 -4.690 141.809 1.00 13.04 N ANISOU 7652 N ASN B 493 1598 1409 1949 -224 -516 85 N ATOM 7653 CA ASN B 493 -21.674 -5.437 142.711 1.00 13.19 C ANISOU 7653 CA ASN B 493 1666 1430 1917 -205 -510 84 C ATOM 7654 C ASN B 493 -21.959 -4.710 144.042 1.00 18.62 C ANISOU 7654 C ASN B 493 2417 2095 2562 -205 -535 67 C ATOM 7655 O ASN B 493 -22.956 -5.007 144.694 1.00 19.10 O ANISOU 7655 O ASN B 493 2524 2157 2577 -189 -515 67 O ATOM 7656 CB ASN B 493 -21.129 -6.850 142.960 1.00 13.95 C ANISOU 7656 CB ASN B 493 1746 1537 2016 -195 -532 94 C ATOM 7657 CG ASN B 493 -21.280 -7.764 141.765 1.00 35.06 C ANISOU 7657 CG ASN B 493 4373 4233 4715 -186 -497 109 C ATOM 7658 OD1 ASN B 493 -22.389 -8.167 141.396 1.00 21.39 O ANISOU 7658 OD1 ASN B 493 2652 2511 2964 -173 -455 115 O ATOM 7659 ND2 ASN B 493 -20.168 -8.123 141.146 1.00 33.41 N ANISOU 7659 ND2 ASN B 493 4113 4032 4550 -192 -513 113 N ATOM 7660 N ASN B 494 -21.107 -3.735 144.420 1.00 15.53 N ANISOU 7660 N ASN B 494 2030 1684 2188 -223 -577 53 N ATOM 7661 CA ASN B 494 -21.330 -2.944 145.640 1.00 15.73 C ANISOU 7661 CA ASN B 494 2118 1685 2172 -223 -603 33 C ATOM 7662 C ASN B 494 -22.480 -1.941 145.450 1.00 19.23 C ANISOU 7662 C ASN B 494 2591 2120 2596 -218 -559 26 C ATOM 7663 O ASN B 494 -23.077 -1.495 146.431 1.00 18.52 O ANISOU 7663 O ASN B 494 2561 2015 2460 -208 -562 10 O ATOM 7664 CB ASN B 494 -20.044 -2.217 146.060 1.00 17.62 C ANISOU 7664 CB ASN B 494 2351 1903 2441 -245 -666 19 C ATOM 7665 CG ASN B 494 -18.930 -3.151 146.499 1.00 42.25 C ANISOU 7665 CG ASN B 494 5452 5028 5575 -247 -718 24 C ATOM 7666 OD1 ASN B 494 -19.151 -4.338 146.790 1.00 38.38 O ANISOU 7666 OD1 ASN B 494 4969 4553 5061 -229 -713 35 O ATOM 7667 ND2 ASN B 494 -17.722 -2.620 146.610 1.00 31.86 N ANISOU 7667 ND2 ASN B 494 4111 3695 4298 -268 -770 17 N ATOM 7668 N ASP B 495 -22.813 -1.623 144.184 1.00 16.03 N ANISOU 7668 N ASP B 495 2145 1724 2224 -223 -517 37 N ATOM 7669 CA ASP B 495 -23.897 -0.695 143.862 1.00 15.66 C ANISOU 7669 CA ASP B 495 2118 1669 2164 -218 -475 33 C ATOM 7670 C ASP B 495 -25.238 -1.454 143.735 1.00 18.59 C ANISOU 7670 C ASP B 495 2502 2060 2503 -194 -423 44 C ATOM 7671 O ASP B 495 -25.504 -2.075 142.701 1.00 17.29 O ANISOU 7671 O ASP B 495 2295 1915 2358 -191 -391 61 O ATOM 7672 CB ASP B 495 -23.572 0.074 142.556 1.00 17.57 C ANISOU 7672 CB ASP B 495 2309 1909 2457 -236 -458 41 C ATOM 7673 CG ASP B 495 -24.555 1.188 142.209 1.00 28.64 C ANISOU 7673 CG ASP B 495 3730 3298 3853 -233 -422 37 C ATOM 7674 OD1 ASP B 495 -25.511 1.410 142.996 1.00 29.93 O ANISOU 7674 OD1 ASP B 495 3946 3454 3973 -216 -408 25 O ATOM 7675 OD2 ASP B 495 -24.351 1.854 141.173 1.00 32.42 O ANISOU 7675 OD2 ASP B 495 4173 3775 4370 -246 -408 45 O ATOM 7676 N LYS B 496 -26.056 -1.438 144.807 1.00 14.56 N ANISOU 7676 N LYS B 496 2049 1541 1940 -178 -415 35 N ATOM 7677 CA LYS B 496 -27.358 -2.119 144.800 1.00 13.60 C ANISOU 7677 CA LYS B 496 1942 1437 1790 -156 -366 47 C ATOM 7678 C LYS B 496 -28.512 -1.126 145.038 1.00 15.86 C ANISOU 7678 C LYS B 496 2265 1710 2050 -144 -330 37 C ATOM 7679 O LYS B 496 -29.571 -1.515 145.550 1.00 15.14 O ANISOU 7679 O LYS B 496 2205 1626 1923 -124 -298 42 O ATOM 7680 CB LYS B 496 -27.395 -3.260 145.845 1.00 16.67 C ANISOU 7680 CB LYS B 496 2361 1834 2140 -143 -380 52 C ATOM 7681 CG LYS B 496 -26.421 -4.400 145.553 1.00 30.48 C ANISOU 7681 CG LYS B 496 4071 3596 3914 -150 -409 64 C ATOM 7682 CD LYS B 496 -26.739 -5.638 146.407 1.00 41.59 C ANISOU 7682 CD LYS B 496 5505 5013 5285 -134 -410 76 C ATOM 7683 CE LYS B 496 -25.500 -6.278 147.025 1.00 52.24 C ANISOU 7683 CE LYS B 496 6854 6360 6637 -140 -468 75 C ATOM 7684 NZ LYS B 496 -24.545 -6.757 145.993 1.00 57.80 N ANISOU 7684 NZ LYS B 496 7493 7074 7396 -152 -483 83 N ATOM 7685 N ASP B 497 -28.325 0.150 144.624 1.00 11.33 N ANISOU 7685 N ASP B 497 1688 1118 1500 -156 -334 25 N ATOM 7686 CA ASP B 497 -29.361 1.174 144.760 1.00 10.48 C ANISOU 7686 CA ASP B 497 1612 996 1374 -144 -302 15 C ATOM 7687 C ASP B 497 -30.533 0.875 143.815 1.00 12.94 C ANISOU 7687 C ASP B 497 1896 1325 1695 -131 -245 34 C ATOM 7688 O ASP B 497 -30.359 0.867 142.594 1.00 12.30 O ANISOU 7688 O ASP B 497 1766 1254 1654 -142 -234 48 O ATOM 7689 CB ASP B 497 -28.776 2.580 144.479 1.00 12.31 C ANISOU 7689 CB ASP B 497 1842 1200 1634 -161 -325 0 C ATOM 7690 CG ASP B 497 -29.678 3.734 144.912 1.00 19.34 C ANISOU 7690 CG ASP B 497 2778 2067 2502 -147 -304 -18 C ATOM 7691 OD1 ASP B 497 -30.905 3.513 145.052 1.00 18.66 O ANISOU 7691 OD1 ASP B 497 2710 1991 2389 -124 -258 -12 O ATOM 7692 OD2 ASP B 497 -29.162 4.855 145.084 1.00 26.24 O ANISOU 7692 OD2 ASP B 497 3668 2913 3390 -160 -332 -36 O ATOM 7693 N ILE B 498 -31.722 0.606 144.385 1.00 9.24 N ANISOU 7693 N ILE B 498 1459 862 1189 -109 -209 37 N ATOM 7694 CA ILE B 498 -32.930 0.269 143.604 1.00 8.45 C ANISOU 7694 CA ILE B 498 1335 779 1098 -96 -157 55 C ATOM 7695 C ILE B 498 -33.416 1.458 142.762 1.00 13.04 C ANISOU 7695 C ILE B 498 1902 1347 1704 -97 -135 52 C ATOM 7696 O ILE B 498 -34.155 1.265 141.791 1.00 13.04 O ANISOU 7696 O ILE B 498 1869 1361 1724 -92 -101 69 O ATOM 7697 CB ILE B 498 -34.060 -0.276 144.532 1.00 10.93 C ANISOU 7697 CB ILE B 498 1685 1099 1367 -72 -123 60 C ATOM 7698 CG1 ILE B 498 -34.446 0.773 145.617 1.00 11.52 C ANISOU 7698 CG1 ILE B 498 1820 1152 1404 -57 -120 37 C ATOM 7699 CG2 ILE B 498 -33.644 -1.617 145.167 1.00 10.46 C ANISOU 7699 CG2 ILE B 498 1631 1054 1287 -71 -142 70 C ATOM 7700 CD1 ILE B 498 -35.800 0.542 146.263 1.00 21.54 C ANISOU 7700 CD1 ILE B 498 3118 2428 2638 -30 -71 43 C ATOM 7701 N LEU B 499 -33.003 2.682 143.131 1.00 9.90 N ANISOU 7701 N LEU B 499 1531 923 1306 -103 -156 32 N ATOM 7702 CA LEU B 499 -33.428 3.895 142.434 1.00 9.58 C ANISOU 7702 CA LEU B 499 1484 866 1289 -103 -138 29 C ATOM 7703 C LEU B 499 -32.556 4.175 141.198 1.00 14.28 C ANISOU 7703 C LEU B 499 2029 1462 1933 -128 -155 40 C ATOM 7704 O LEU B 499 -32.866 5.078 140.418 1.00 13.86 O ANISOU 7704 O LEU B 499 1963 1398 1905 -130 -140 43 O ATOM 7705 CB LEU B 499 -33.408 5.104 143.397 1.00 10.00 C ANISOU 7705 CB LEU B 499 1592 887 1322 -98 -153 1 C ATOM 7706 CG LEU B 499 -34.180 4.916 144.725 1.00 14.68 C ANISOU 7706 CG LEU B 499 2241 1478 1860 -71 -137 -12 C ATOM 7707 CD1 LEU B 499 -34.078 6.148 145.587 1.00 15.37 C ANISOU 7707 CD1 LEU B 499 2382 1530 1926 -66 -156 -42 C ATOM 7708 CD2 LEU B 499 -35.640 4.571 144.470 1.00 17.42 C ANISOU 7708 CD2 LEU B 499 2581 1841 2198 -47 -79 4 C ATOM 7709 N LYS B 500 -31.468 3.400 141.021 1.00 11.51 N ANISOU 7709 N LYS B 500 1651 1124 1597 -145 -185 46 N ATOM 7710 CA LYS B 500 -30.599 3.537 139.850 1.00 11.29 C ANISOU 7710 CA LYS B 500 1574 1102 1615 -166 -197 59 C ATOM 7711 C LYS B 500 -30.999 2.536 138.772 1.00 14.90 C ANISOU 7711 C LYS B 500 1986 1589 2084 -161 -167 81 C ATOM 7712 O LYS B 500 -30.840 1.329 138.960 1.00 14.27 O ANISOU 7712 O LYS B 500 1898 1529 1995 -157 -172 87 O ATOM 7713 CB LYS B 500 -29.116 3.355 140.239 1.00 14.21 C ANISOU 7713 CB LYS B 500 1935 1466 1998 -187 -247 52 C ATOM 7714 CG LYS B 500 -28.592 4.443 141.175 1.00 23.36 C ANISOU 7714 CG LYS B 500 3133 2590 3151 -196 -284 28 C ATOM 7715 CD LYS B 500 -27.093 4.281 141.473 1.00 35.86 C ANISOU 7715 CD LYS B 500 4701 4168 4755 -219 -337 23 C ATOM 7716 CE LYS B 500 -26.224 4.627 140.281 1.00 46.18 C ANISOU 7716 CE LYS B 500 5952 5477 6117 -243 -342 39 C ATOM 7717 NZ LYS B 500 -24.778 4.527 140.609 1.00 53.09 N ANISOU 7717 NZ LYS B 500 6809 6344 7017 -265 -394 34 N ATOM 7718 N SER B 501 -31.559 3.036 137.650 1.00 11.35 N ANISOU 7718 N SER B 501 1513 1143 1656 -160 -139 94 N ATOM 7719 CA SER B 501 -32.015 2.186 136.543 1.00 10.66 C ANISOU 7719 CA SER B 501 1387 1082 1579 -154 -112 114 C ATOM 7720 C SER B 501 -30.837 1.449 135.870 1.00 13.92 C ANISOU 7720 C SER B 501 1760 1513 2016 -169 -131 123 C ATOM 7721 O SER B 501 -31.040 0.401 135.248 1.00 12.89 O ANISOU 7721 O SER B 501 1603 1406 1887 -162 -118 134 O ATOM 7722 CB SER B 501 -32.774 3.019 135.511 1.00 13.35 C ANISOU 7722 CB SER B 501 1716 1420 1937 -150 -83 125 C ATOM 7723 OG SER B 501 -33.394 2.198 134.537 1.00 17.02 O ANISOU 7723 OG SER B 501 2150 1909 2406 -141 -59 141 O ATOM 7724 N ALA B 502 -29.596 1.967 136.051 1.00 10.47 N ANISOU 7724 N ALA B 502 1317 1063 1599 -188 -164 117 N ATOM 7725 CA ALA B 502 -28.386 1.354 135.482 1.00 10.07 C ANISOU 7725 CA ALA B 502 1225 1027 1574 -202 -183 125 C ATOM 7726 C ALA B 502 -27.989 0.050 136.223 1.00 12.41 C ANISOU 7726 C ALA B 502 1524 1337 1854 -196 -203 121 C ATOM 7727 O ALA B 502 -27.118 -0.684 135.751 1.00 12.65 O ANISOU 7727 O ALA B 502 1519 1382 1904 -202 -214 128 O ATOM 7728 CB ALA B 502 -27.231 2.348 135.509 1.00 11.09 C ANISOU 7728 CB ALA B 502 1345 1136 1732 -226 -212 122 C ATOM 7729 N ASN B 503 -28.657 -0.251 137.359 1.00 7.88 N ANISOU 7729 N ASN B 503 992 757 1245 -183 -205 110 N ATOM 7730 CA ASN B 503 -28.415 -1.501 138.094 1.00 7.87 C ANISOU 7730 CA ASN B 503 998 767 1226 -176 -222 109 C ATOM 7731 C ASN B 503 -29.214 -2.665 137.491 1.00 10.92 C ANISOU 7731 C ASN B 503 1366 1176 1607 -161 -192 122 C ATOM 7732 O ASN B 503 -29.007 -3.819 137.869 1.00 10.45 O ANISOU 7732 O ASN B 503 1305 1127 1539 -155 -204 125 O ATOM 7733 CB ASN B 503 -28.741 -1.333 139.582 1.00 8.56 C ANISOU 7733 CB ASN B 503 1139 837 1275 -168 -237 94 C ATOM 7734 CG ASN B 503 -27.665 -0.604 140.354 1.00 24.48 C ANISOU 7734 CG ASN B 503 3174 2833 3296 -184 -282 78 C ATOM 7735 OD1 ASN B 503 -26.467 -0.806 140.137 1.00 19.38 O ANISOU 7735 OD1 ASN B 503 2497 2188 2677 -199 -313 80 O ATOM 7736 ND2 ASN B 503 -28.070 0.191 141.327 1.00 15.77 N ANISOU 7736 ND2 ASN B 503 2120 1709 2164 -179 -288 62 N ATOM 7737 N PHE B 504 -30.066 -2.367 136.506 1.00 7.07 N ANISOU 7737 N PHE B 504 864 695 1127 -155 -158 131 N ATOM 7738 CA PHE B 504 -30.886 -3.371 135.843 1.00 5.70 C ANISOU 7738 CA PHE B 504 672 541 951 -142 -132 143 C ATOM 7739 C PHE B 504 -30.538 -3.453 134.359 1.00 9.21 C ANISOU 7739 C PHE B 504 1074 1001 1425 -146 -122 153 C ATOM 7740 O PHE B 504 -30.240 -2.428 133.738 1.00 8.54 O ANISOU 7740 O PHE B 504 979 910 1357 -156 -118 155 O ATOM 7741 CB PHE B 504 -32.379 -3.060 136.045 1.00 7.18 C ANISOU 7741 CB PHE B 504 884 724 1120 -128 -100 146 C ATOM 7742 CG PHE B 504 -32.794 -3.040 137.500 1.00 8.19 C ANISOU 7742 CG PHE B 504 1057 840 1216 -120 -103 137 C ATOM 7743 CD1 PHE B 504 -33.172 -4.213 138.152 1.00 11.24 C ANISOU 7743 CD1 PHE B 504 1454 1234 1583 -110 -101 142 C ATOM 7744 CD2 PHE B 504 -32.728 -1.865 138.243 1.00 9.79 C ANISOU 7744 CD2 PHE B 504 1293 1022 1406 -123 -110 123 C ATOM 7745 CE1 PHE B 504 -33.502 -4.203 139.512 1.00 12.33 C ANISOU 7745 CE1 PHE B 504 1636 1362 1687 -102 -103 136 C ATOM 7746 CE2 PHE B 504 -33.057 -1.859 139.605 1.00 12.53 C ANISOU 7746 CE2 PHE B 504 1685 1357 1717 -113 -114 114 C ATOM 7747 CZ PHE B 504 -33.440 -3.027 140.229 1.00 10.46 C ANISOU 7747 CZ PHE B 504 1434 1107 1435 -103 -108 121 C ATOM 7748 N ILE B 505 -30.481 -4.692 133.807 1.00 6.44 N ANISOU 7748 N ILE B 505 699 668 1079 -139 -119 160 N ATOM 7749 CA ILE B 505 -30.058 -4.928 132.416 1.00 6.35 C ANISOU 7749 CA ILE B 505 648 673 1090 -140 -111 168 C ATOM 7750 C ILE B 505 -30.799 -4.012 131.416 1.00 10.83 C ANISOU 7750 C ILE B 505 1210 1241 1662 -139 -83 175 C ATOM 7751 O ILE B 505 -32.008 -3.812 131.538 1.00 11.04 O ANISOU 7751 O ILE B 505 1255 1264 1676 -130 -65 177 O ATOM 7752 CB ILE B 505 -30.163 -6.440 132.042 1.00 8.89 C ANISOU 7752 CB ILE B 505 954 1012 1412 -129 -110 170 C ATOM 7753 CG1 ILE B 505 -29.473 -6.737 130.682 1.00 8.65 C ANISOU 7753 CG1 ILE B 505 886 1000 1403 -128 -105 175 C ATOM 7754 CG2 ILE B 505 -31.609 -6.911 132.060 1.00 10.38 C ANISOU 7754 CG2 ILE B 505 1157 1202 1586 -116 -89 175 C ATOM 7755 CD1 ILE B 505 -29.294 -8.249 130.370 1.00 15.19 C ANISOU 7755 CD1 ILE B 505 1697 1840 2233 -116 -111 174 C ATOM 7756 N LYS B 506 -30.049 -3.398 130.489 1.00 8.86 N ANISOU 7756 N LYS B 506 936 997 1433 -148 -81 181 N ATOM 7757 CA LYS B 506 -30.609 -2.431 129.533 1.00 8.74 C ANISOU 7757 CA LYS B 506 917 981 1423 -148 -59 190 C ATOM 7758 C LYS B 506 -30.959 -3.093 128.206 1.00 12.75 C ANISOU 7758 C LYS B 506 1402 1511 1933 -137 -41 199 C ATOM 7759 O LYS B 506 -31.881 -2.649 127.526 1.00 12.66 O ANISOU 7759 O LYS B 506 1393 1501 1917 -130 -22 207 O ATOM 7760 CB LYS B 506 -29.618 -1.263 129.297 1.00 10.87 C ANISOU 7760 CB LYS B 506 1177 1241 1714 -166 -65 195 C ATOM 7761 CG LYS B 506 -29.212 -0.501 130.577 1.00 18.12 C ANISOU 7761 CG LYS B 506 2119 2133 2631 -179 -89 183 C ATOM 7762 CD LYS B 506 -30.169 0.656 130.909 1.00 24.82 C ANISOU 7762 CD LYS B 506 2999 2960 3471 -177 -77 181 C ATOM 7763 CE LYS B 506 -31.279 0.244 131.849 1.00 30.93 C ANISOU 7763 CE LYS B 506 3805 3730 4219 -162 -72 171 C ATOM 7764 NZ LYS B 506 -32.191 1.378 132.145 1.00 36.00 N ANISOU 7764 NZ LYS B 506 4474 4351 4853 -157 -58 169 N ATOM 7765 N ARG B 507 -30.179 -4.109 127.798 1.00 8.86 N ANISOU 7765 N ARG B 507 885 1034 1446 -134 -48 198 N ATOM 7766 CA ARG B 507 -30.386 -4.768 126.504 1.00 8.66 C ANISOU 7766 CA ARG B 507 840 1030 1420 -122 -33 204 C ATOM 7767 C ARG B 507 -29.692 -6.123 126.446 1.00 11.58 C ANISOU 7767 C ARG B 507 1193 1414 1794 -115 -45 197 C ATOM 7768 O ARG B 507 -28.825 -6.417 127.275 1.00 12.12 O ANISOU 7768 O ARG B 507 1258 1476 1869 -121 -65 191 O ATOM 7769 CB ARG B 507 -29.874 -3.859 125.339 1.00 8.87 C ANISOU 7769 CB ARG B 507 849 1065 1457 -128 -18 216 C ATOM 7770 CG ARG B 507 -28.370 -3.526 125.437 1.00 15.20 C ANISOU 7770 CG ARG B 507 1630 1867 2280 -143 -28 219 C ATOM 7771 CD ARG B 507 -27.875 -2.696 124.252 1.00 17.87 C ANISOU 7771 CD ARG B 507 1948 2213 2629 -148 -8 235 C ATOM 7772 NE ARG B 507 -27.901 -3.454 122.994 1.00 19.04 N ANISOU 7772 NE ARG B 507 2080 2387 2769 -132 9 239 N ATOM 7773 CZ ARG B 507 -26.898 -4.219 122.569 1.00 25.33 C ANISOU 7773 CZ ARG B 507 2851 3201 3574 -127 10 238 C ATOM 7774 NH1 ARG B 507 -25.797 -4.346 123.298 1.00 13.59 N ANISOU 7774 NH1 ARG B 507 1348 1708 2106 -138 -7 234 N ATOM 7775 NH2 ARG B 507 -26.991 -4.863 121.415 1.00 10.69 N ANISOU 7775 NH2 ARG B 507 986 1368 1707 -109 26 240 N HETATM 7776 N MSE B 508 -30.027 -6.923 125.429 1.00 6.21 N ANISOU 7776 N MSE B 508 511 747 1103 -94 -36 197 N HETATM 7777 CA MSE B 508 -29.301 -8.146 125.116 1.00 4.95 C ANISOU 7777 CA MSE B 508 474 549 860 -21 -46 178 C HETATM 7778 C MSE B 508 -28.233 -7.836 124.062 1.00 8.69 C ANISOU 7778 C MSE B 508 771 1094 1439 -91 -32 196 C HETATM 7779 O MSE B 508 -28.450 -6.977 123.200 1.00 8.29 O ANISOU 7779 O MSE B 508 717 1048 1384 -92 -13 206 O HETATM 7780 CB MSE B 508 -30.262 -9.227 124.602 1.00 5.59 C ANISOU 7780 CB MSE B 508 511 644 967 -34 -42 184 C HETATM 7781 CG MSE B 508 -31.140 -9.826 125.699 1.00 10.13 C ANISOU 7781 CG MSE B 508 1005 1252 1594 -73 -53 181 C HETATM 7782 SE MSE B 508 -32.703 -10.802 125.007 0.75 15.18 SE ANISOU 7782 SE MSE B 508 1650 1893 2225 -58 -48 179 SE HETATM 7783 CE MSE B 508 -31.801 -11.989 123.744 1.00 11.61 C ANISOU 7783 CE MSE B 508 1174 1459 1777 -42 -53 168 C ATOM 7784 N ARG B 509 -27.064 -8.485 124.157 1.00 6.10 N ANISOU 7784 N ARG B 509 484 744 1091 -65 -42 191 N ATOM 7785 CA ARG B 509 -25.971 -8.230 123.213 1.00 6.47 C ANISOU 7785 CA ARG B 509 446 832 1181 -86 -28 198 C ATOM 7786 C ARG B 509 -26.300 -8.764 121.842 1.00 11.05 C ANISOU 7786 C ARG B 509 1012 1435 1749 -68 -7 197 C ATOM 7787 O ARG B 509 -27.026 -9.752 121.726 1.00 11.14 O ANISOU 7787 O ARG B 509 1036 1448 1748 -53 -13 186 O ATOM 7788 CB ARG B 509 -24.663 -8.858 123.705 1.00 7.31 C ANISOU 7788 CB ARG B 509 521 944 1312 -89 -44 193 C ATOM 7789 CG ARG B 509 -24.085 -8.209 124.949 1.00 19.28 C ANISOU 7789 CG ARG B 509 2039 2441 2845 -110 -67 195 C ATOM 7790 CD ARG B 509 -22.610 -8.581 125.144 1.00 32.81 C ANISOU 7790 CD ARG B 509 3719 4160 4586 -112 -80 194 C ATOM 7791 NE ARG B 509 -22.391 -10.035 125.114 1.00 46.94 N ANISOU 7791 NE ARG B 509 5500 5958 6376 -91 -89 183 N ATOM 7792 CZ ARG B 509 -21.946 -10.697 124.045 1.00 64.01 C ANISOU 7792 CZ ARG B 509 7639 8140 8541 -73 -71 181 C ATOM 7793 NH1 ARG B 509 -21.662 -10.045 122.922 1.00 54.86 N ANISOU 7793 NH1 ARG B 509 6463 6997 7384 -72 -41 192 N ATOM 7794 NH2 ARG B 509 -21.779 -12.012 124.094 1.00 48.89 N ANISOU 7794 NH2 ARG B 509 5720 6229 6628 -53 -82 169 N ATOM 7795 N TYR B 510 -25.708 -8.160 120.788 1.00 7.26 N ANISOU 7795 N TYR B 510 515 971 1272 -68 16 209 N ATOM 7796 CA TYR B 510 -25.818 -8.692 119.436 1.00 7.06 C ANISOU 7796 CA TYR B 510 484 967 1230 -46 36 208 C ATOM 7797 C TYR B 510 -25.102 -10.045 119.367 1.00 11.57 C ANISOU 7797 C TYR B 510 1040 1548 1807 -28 29 192 C ATOM 7798 O TYR B 510 -24.126 -10.257 120.089 1.00 10.55 O ANISOU 7798 O TYR B 510 893 1415 1702 -35 17 190 O ATOM 7799 CB TYR B 510 -25.161 -7.733 118.416 1.00 8.34 C ANISOU 7799 CB TYR B 510 630 1144 1394 -50 65 227 C ATOM 7800 CG TYR B 510 -25.787 -6.361 118.334 1.00 9.65 C ANISOU 7800 CG TYR B 510 811 1300 1556 -66 74 244 C ATOM 7801 CD1 TYR B 510 -27.148 -6.210 118.072 1.00 11.25 C ANISOU 7801 CD1 TYR B 510 1040 1498 1736 -60 73 243 C ATOM 7802 CD2 TYR B 510 -24.994 -5.216 118.301 1.00 10.64 C ANISOU 7802 CD2 TYR B 510 920 1423 1701 -85 86 264 C ATOM 7803 CE1 TYR B 510 -27.716 -4.951 117.895 1.00 11.21 C ANISOU 7803 CE1 TYR B 510 1048 1483 1728 -72 82 260 C ATOM 7804 CE2 TYR B 510 -25.547 -3.956 118.089 1.00 11.76 C ANISOU 7804 CE2 TYR B 510 1075 1554 1839 -98 96 281 C ATOM 7805 CZ TYR B 510 -26.911 -3.826 117.906 1.00 16.75 C ANISOU 7805 CZ TYR B 510 1736 2180 2448 -90 93 279 C ATOM 7806 OH TYR B 510 -27.458 -2.583 117.723 1.00 15.97 O ANISOU 7806 OH TYR B 510 1650 2069 2348 -101 101 296 O ATOM 7807 N PRO B 511 -25.472 -10.931 118.411 1.00 9.66 N ANISOU 7807 N PRO B 511 804 1320 1547 -4 36 181 N ATOM 7808 CA PRO B 511 -24.660 -12.140 118.198 1.00 10.28 C ANISOU 7808 CA PRO B 511 866 1409 1633 16 33 166 C ATOM 7809 C PRO B 511 -23.248 -11.758 117.745 1.00 15.63 C ANISOU 7809 C PRO B 511 1510 2103 2327 16 55 177 C ATOM 7810 O PRO B 511 -23.098 -10.852 116.924 1.00 14.70 O ANISOU 7810 O PRO B 511 1386 1998 2201 13 82 193 O ATOM 7811 CB PRO B 511 -25.424 -12.893 117.087 1.00 12.05 C ANISOU 7811 CB PRO B 511 1106 1643 1828 40 40 153 C ATOM 7812 CG PRO B 511 -26.765 -12.232 117.014 1.00 15.97 C ANISOU 7812 CG PRO B 511 1630 2131 2308 31 37 160 C ATOM 7813 CD PRO B 511 -26.561 -10.830 117.426 1.00 11.38 C ANISOU 7813 CD PRO B 511 1043 1545 1737 7 47 181 C ATOM 7814 N THR B 512 -22.208 -12.380 118.340 1.00 14.17 N ANISOU 7814 N THR B 512 1300 1915 2167 19 43 171 N ATOM 7815 CA THR B 512 -20.811 -12.034 117.999 1.00 14.80 C ANISOU 7815 CA THR B 512 1342 2011 2271 18 63 182 C ATOM 7816 C THR B 512 -20.491 -12.307 116.524 1.00 18.90 C ANISOU 7816 C THR B 512 1851 2558 2773 44 99 182 C ATOM 7817 O THR B 512 -19.669 -11.611 115.943 1.00 19.09 O ANISOU 7817 O THR B 512 1850 2597 2807 41 128 200 O ATOM 7818 CB THR B 512 -19.814 -12.734 118.949 1.00 23.94 C ANISOU 7818 CB THR B 512 2474 3161 3462 18 39 175 C ATOM 7819 OG1 THR B 512 -20.004 -14.144 118.871 1.00 28.71 O ANISOU 7819 OG1 THR B 512 3087 3764 4059 44 27 153 O ATOM 7820 CG2 THR B 512 -19.953 -12.261 120.393 1.00 20.63 C ANISOU 7820 CG2 THR B 512 2064 2716 3058 -9 6 178 C ATOM 7821 N LYS B 513 -21.189 -13.286 115.902 1.00 15.32 N ANISOU 7821 N LYS B 513 1420 2109 2291 70 98 162 N ATOM 7822 CA LYS B 513 -20.972 -13.610 114.485 1.00 14.94 C ANISOU 7822 CA LYS B 513 1371 2086 2219 99 130 158 C ATOM 7823 C LYS B 513 -21.281 -12.405 113.571 1.00 18.41 C ANISOU 7823 C LYS B 513 1819 2540 2636 91 161 180 C ATOM 7824 O LYS B 513 -20.729 -12.309 112.479 1.00 17.79 O ANISOU 7824 O LYS B 513 1731 2486 2544 108 196 187 O ATOM 7825 CB LYS B 513 -21.787 -14.864 114.064 1.00 16.91 C ANISOU 7825 CB LYS B 513 1650 2333 2443 126 115 130 C ATOM 7826 CG LYS B 513 -23.317 -14.661 114.038 1.00 29.95 C ANISOU 7826 CG LYS B 513 3340 3972 4069 118 98 127 C ATOM 7827 CD LYS B 513 -23.815 -14.269 112.633 1.00 38.25 C ANISOU 7827 CD LYS B 513 4409 5042 5081 133 123 131 C ATOM 7828 CE LYS B 513 -25.318 -14.332 112.513 1.00 49.35 C ANISOU 7828 CE LYS B 513 5850 6436 6464 130 102 124 C ATOM 7829 NZ LYS B 513 -25.990 -13.348 113.405 1.00 59.35 N ANISOU 7829 NZ LYS B 513 7123 7685 7744 99 90 142 N ATOM 7830 N GLU B 514 -22.123 -11.455 114.054 1.00 15.26 N ANISOU 7830 N GLU B 514 1438 2125 2235 65 149 193 N ATOM 7831 CA GLU B 514 -22.422 -10.227 113.311 1.00 15.13 C ANISOU 7831 CA GLU B 514 1430 2118 2202 55 174 218 C ATOM 7832 C GLU B 514 -21.175 -9.337 113.180 1.00 20.35 C ANISOU 7832 C GLU B 514 2054 2789 2888 41 202 243 C ATOM 7833 O GLU B 514 -21.048 -8.611 112.206 1.00 19.76 O ANISOU 7833 O GLU B 514 1979 2731 2798 43 235 264 O ATOM 7834 CB GLU B 514 -23.574 -9.446 113.977 1.00 15.67 C ANISOU 7834 CB GLU B 514 1524 2164 2268 32 153 224 C ATOM 7835 CG GLU B 514 -24.944 -10.062 113.747 1.00 20.58 C ANISOU 7835 CG GLU B 514 2181 2780 2861 45 135 207 C ATOM 7836 CD GLU B 514 -25.414 -10.022 112.306 1.00 30.42 C ANISOU 7836 CD GLU B 514 3445 4045 4069 66 155 209 C ATOM 7837 OE1 GLU B 514 -25.695 -8.911 111.801 1.00 16.32 O ANISOU 7837 OE1 GLU B 514 1666 2263 2271 57 172 231 O ATOM 7838 OE2 GLU B 514 -25.525 -11.104 111.688 1.00 23.96 O ANISOU 7838 OE2 GLU B 514 2635 3236 3230 93 152 188 O ATOM 7839 N SER B 515 -20.235 -9.426 114.157 1.00 18.39 N ANISOU 7839 N SER B 515 1776 2531 2681 27 189 244 N ATOM 7840 CA SER B 515 -18.997 -8.631 114.123 1.00 19.46 C ANISOU 7840 CA SER B 515 1871 2673 2849 11 210 268 C ATOM 7841 C SER B 515 -17.956 -9.255 113.185 1.00 26.15 C ANISOU 7841 C SER B 515 2689 3550 3698 38 245 269 C ATOM 7842 O SER B 515 -16.924 -8.636 112.913 1.00 26.77 O ANISOU 7842 O SER B 515 2731 3639 3801 28 272 292 O ATOM 7843 CB SER B 515 -18.412 -8.491 115.527 1.00 22.71 C ANISOU 7843 CB SER B 515 2262 3062 3303 -14 178 267 C ATOM 7844 OG SER B 515 -17.912 -9.729 116.005 1.00 31.81 O ANISOU 7844 OG SER B 515 3401 4216 4470 3 159 245 O ATOM 7845 N LEU B 516 -18.209 -10.496 112.719 1.00 23.52 N ANISOU 7845 N LEU B 516 2370 3227 3339 71 245 243 N ATOM 7846 CA LEU B 516 -17.251 -11.234 111.896 1.00 24.00 C ANISOU 7846 CA LEU B 516 2406 3314 3400 102 276 237 C ATOM 7847 C LEU B 516 -17.706 -11.351 110.433 1.00 26.96 C ANISOU 7847 C LEU B 516 2807 3714 3724 131 311 236 C ATOM 7848 O LEU B 516 -16.903 -11.128 109.522 1.00 26.81 O ANISOU 7848 O LEU B 516 2766 3720 3700 145 355 252 O ATOM 7849 CB LEU B 516 -17.003 -12.634 112.493 1.00 24.63 C ANISOU 7849 CB LEU B 516 2480 3385 3493 122 248 207 C ATOM 7850 CG LEU B 516 -16.404 -12.656 113.915 1.00 30.00 C ANISOU 7850 CG LEU B 516 3133 4044 4222 99 213 207 C ATOM 7851 CD1 LEU B 516 -16.602 -14.009 114.570 1.00 30.04 C ANISOU 7851 CD1 LEU B 516 3149 4034 4231 117 177 177 C ATOM 7852 CD2 LEU B 516 -14.921 -12.270 113.898 1.00 33.38 C ANISOU 7852 CD2 LEU B 516 3505 4484 4693 93 236 228 C ATOM 7853 N ILE B 517 -18.981 -11.735 110.203 1.00 22.49 N ANISOU 7853 N ILE B 517 2286 3140 3119 141 290 217 N ATOM 7854 CA ILE B 517 -19.490 -11.938 108.834 1.00 22.34 C ANISOU 7854 CA ILE B 517 2298 3143 3048 170 315 212 C ATOM 7855 C ILE B 517 -20.387 -10.773 108.354 1.00 24.68 C ANISOU 7855 C ILE B 517 2621 3438 3317 153 322 235 C ATOM 7856 O ILE B 517 -20.818 -10.764 107.197 1.00 24.40 O ANISOU 7856 O ILE B 517 2612 3421 3236 175 342 235 O ATOM 7857 CB ILE B 517 -20.186 -13.327 108.676 1.00 25.56 C ANISOU 7857 CB ILE B 517 2736 3545 3431 200 288 172 C ATOM 7858 CG1 ILE B 517 -21.481 -13.414 109.529 1.00 25.54 C ANISOU 7858 CG1 ILE B 517 2763 3513 3430 181 240 161 C ATOM 7859 CG2 ILE B 517 -19.207 -14.471 109.006 1.00 27.41 C ANISOU 7859 CG2 ILE B 517 2943 3780 3692 221 286 151 C ATOM 7860 CD1 ILE B 517 -22.350 -14.666 109.242 1.00 34.24 C ANISOU 7860 CD1 ILE B 517 3898 4607 4506 206 213 126 C ATOM 7861 N ASN B 518 -20.636 -9.783 109.233 1.00 19.86 N ANISOU 7861 N ASN B 518 2005 2807 2734 117 305 254 N ATOM 7862 CA ASN B 518 -21.442 -8.607 108.891 1.00 18.78 C ANISOU 7862 CA ASN B 518 1892 2666 2578 99 310 278 C ATOM 7863 C ASN B 518 -20.830 -7.347 109.567 1.00 21.78 C ANISOU 7863 C ASN B 518 2242 3033 2999 62 317 309 C ATOM 7864 O ASN B 518 -21.558 -6.517 110.118 1.00 20.67 O ANISOU 7864 O ASN B 518 2117 2871 2865 38 297 319 O ATOM 7865 CB ASN B 518 -22.910 -8.817 109.341 1.00 17.35 C ANISOU 7865 CB ASN B 518 1748 2463 2382 95 269 260 C ATOM 7866 CG ASN B 518 -23.907 -7.898 108.662 1.00 28.69 C ANISOU 7866 CG ASN B 518 3214 3899 3787 90 274 277 C ATOM 7867 OD1 ASN B 518 -23.644 -7.325 107.602 1.00 20.46 O ANISOU 7867 OD1 ASN B 518 2175 2877 2722 99 308 299 O ATOM 7868 ND2 ASN B 518 -25.110 -7.818 109.218 1.00 19.26 N ANISOU 7868 ND2 ASN B 518 2044 2683 2591 80 241 269 N ATOM 7869 N ALA B 519 -19.471 -7.242 109.541 1.00 18.66 N ANISOU 7869 N ALA B 519 1805 2650 2634 59 343 324 N ATOM 7870 CA ALA B 519 -18.707 -6.217 110.275 1.00 18.59 C ANISOU 7870 CA ALA B 519 1763 2628 2673 24 344 350 C ATOM 7871 C ALA B 519 -19.169 -4.778 109.997 1.00 22.73 C ANISOU 7871 C ALA B 519 2301 3143 3193 0 355 382 C ATOM 7872 O ALA B 519 -19.376 -4.013 110.940 1.00 22.15 O ANISOU 7872 O ALA B 519 2226 3041 3147 -31 330 388 O ATOM 7873 CB ALA B 519 -17.220 -6.358 109.978 1.00 19.65 C ANISOU 7873 CB ALA B 519 1848 2782 2837 29 377 363 C ATOM 7874 N THR B 520 -19.279 -4.391 108.703 1.00 19.76 N ANISOU 7874 N THR B 520 1937 2789 2782 14 393 402 N ATOM 7875 CA THR B 520 -19.668 -3.020 108.325 1.00 19.95 C ANISOU 7875 CA THR B 520 1974 2805 2800 -7 407 437 C ATOM 7876 C THR B 520 -20.988 -2.599 108.993 1.00 23.22 C ANISOU 7876 C THR B 520 2424 3190 3208 -21 367 427 C ATOM 7877 O THR B 520 -21.047 -1.545 109.633 1.00 23.17 O ANISOU 7877 O THR B 520 2414 3159 3230 -52 355 444 O ATOM 7878 CB THR B 520 -19.722 -2.878 106.791 1.00 30.37 C ANISOU 7878 CB THR B 520 3310 4155 4073 18 451 456 C ATOM 7879 OG1 THR B 520 -18.429 -3.166 106.252 1.00 28.96 O ANISOU 7879 OG1 THR B 520 3094 4004 3906 30 493 469 O ATOM 7880 CG2 THR B 520 -20.175 -1.482 106.345 1.00 31.26 C ANISOU 7880 CG2 THR B 520 3439 4259 4179 -2 464 494 C ATOM 7881 N GLU B 521 -22.027 -3.441 108.881 1.00 18.81 N ANISOU 7881 N GLU B 521 1900 2633 2615 1 345 398 N ATOM 7882 CA GLU B 521 -23.336 -3.138 109.453 1.00 17.54 C ANISOU 7882 CA GLU B 521 1771 2447 2447 -8 310 388 C ATOM 7883 C GLU B 521 -23.342 -3.267 110.986 1.00 19.57 C ANISOU 7883 C GLU B 521 2018 2676 2742 -30 273 370 C ATOM 7884 O GLU B 521 -24.065 -2.525 111.661 1.00 19.25 O ANISOU 7884 O GLU B 521 1993 2611 2712 -49 253 374 O ATOM 7885 CB GLU B 521 -24.425 -4.019 108.822 1.00 18.84 C ANISOU 7885 CB GLU B 521 1971 2622 2566 21 297 364 C ATOM 7886 CG GLU B 521 -24.651 -3.743 107.337 1.00 27.50 C ANISOU 7886 CG GLU B 521 3088 3743 3618 41 327 382 C ATOM 7887 CD GLU B 521 -25.155 -2.345 107.001 1.00 43.66 C ANISOU 7887 CD GLU B 521 5149 5779 5660 25 335 416 C ATOM 7888 OE1 GLU B 521 -25.663 -1.655 107.916 1.00 27.92 O ANISOU 7888 OE1 GLU B 521 3158 3757 3694 0 311 419 O ATOM 7889 OE2 GLU B 521 -25.108 -1.974 105.807 1.00 38.79 O ANISOU 7889 OE2 GLU B 521 4545 5183 5011 38 364 438 O ATOM 7890 N TYR B 522 -22.506 -4.176 111.539 1.00 14.88 N ANISOU 7890 N TYR B 522 1399 2086 2169 -25 266 352 N ATOM 7891 CA TYR B 522 -22.389 -4.348 112.994 1.00 13.83 C ANISOU 7891 CA TYR B 522 1257 1929 2070 -44 231 337 C ATOM 7892 C TYR B 522 -21.807 -3.096 113.650 1.00 18.35 C ANISOU 7892 C TYR B 522 1811 2481 2681 -78 230 360 C ATOM 7893 O TYR B 522 -22.286 -2.676 114.705 1.00 17.93 O ANISOU 7893 O TYR B 522 1771 2401 2642 -97 201 353 O ATOM 7894 CB TYR B 522 -21.533 -5.585 113.333 1.00 14.60 C ANISOU 7894 CB TYR B 522 1330 2036 2182 -30 225 315 C ATOM 7895 CG TYR B 522 -21.204 -5.712 114.808 1.00 15.61 C ANISOU 7895 CG TYR B 522 1446 2140 2346 -49 190 304 C ATOM 7896 CD1 TYR B 522 -22.086 -6.331 115.689 1.00 16.79 C ANISOU 7896 CD1 TYR B 522 1620 2272 2487 -47 156 280 C ATOM 7897 CD2 TYR B 522 -19.998 -5.236 115.318 1.00 16.50 C ANISOU 7897 CD2 TYR B 522 1521 2247 2499 -70 191 317 C ATOM 7898 CE1 TYR B 522 -21.784 -6.459 117.045 1.00 16.99 C ANISOU 7898 CE1 TYR B 522 1639 2277 2541 -64 124 270 C ATOM 7899 CE2 TYR B 522 -19.698 -5.332 116.677 1.00 17.23 C ANISOU 7899 CE2 TYR B 522 1607 2318 2623 -87 155 306 C ATOM 7900 CZ TYR B 522 -20.590 -5.955 117.536 1.00 22.30 C ANISOU 7900 CZ TYR B 522 2279 2945 3252 -83 122 282 C ATOM 7901 OH TYR B 522 -20.287 -6.081 118.873 1.00 19.17 O ANISOU 7901 OH TYR B 522 1878 2527 2879 -98 87 272 O ATOM 7902 N GLU B 523 -20.762 -2.497 113.028 1.00 15.70 N ANISOU 7902 N GLU B 523 1445 2158 2362 -86 261 387 N ATOM 7903 CA GLU B 523 -20.150 -1.265 113.541 1.00 15.74 C ANISOU 7903 CA GLU B 523 1430 2143 2407 -120 260 411 C ATOM 7904 C GLU B 523 -21.131 -0.094 113.473 1.00 18.37 C ANISOU 7904 C GLU B 523 1795 2456 2730 -134 257 427 C ATOM 7905 O GLU B 523 -21.124 0.766 114.356 1.00 18.18 O ANISOU 7905 O GLU B 523 1771 2403 2734 -161 236 432 O ATOM 7906 CB GLU B 523 -18.848 -0.931 112.773 1.00 17.77 C ANISOU 7906 CB GLU B 523 1646 2420 2687 -124 299 440 C ATOM 7907 CG GLU B 523 -17.724 -1.944 112.995 1.00 28.78 C ANISOU 7907 CG GLU B 523 3001 3830 4104 -113 301 427 C ATOM 7908 CD GLU B 523 -17.206 -2.036 114.424 1.00 51.35 C ANISOU 7908 CD GLU B 523 5841 6664 7006 -135 260 413 C ATOM 7909 OE1 GLU B 523 -17.200 -0.998 115.125 1.00 53.91 O ANISOU 7909 OE1 GLU B 523 6165 6960 7357 -166 241 424 O ATOM 7910 OE2 GLU B 523 -16.734 -3.129 114.811 1.00 42.63 O ANISOU 7910 OE2 GLU B 523 4720 5567 5910 -120 247 391 O ATOM 7911 N LYS B 524 -22.011 -0.080 112.440 1.00 14.61 N ANISOU 7911 N LYS B 524 1346 1993 2211 -114 274 432 N ATOM 7912 CA LYS B 524 -23.054 0.944 112.318 1.00 14.21 C ANISOU 7912 CA LYS B 524 1327 1924 2147 -123 270 446 C ATOM 7913 C LYS B 524 -24.054 0.836 113.476 1.00 18.46 C ANISOU 7913 C LYS B 524 1890 2436 2688 -128 230 420 C ATOM 7914 O LYS B 524 -24.429 1.849 114.064 1.00 18.73 O ANISOU 7914 O LYS B 524 1936 2442 2739 -149 217 428 O ATOM 7915 CB LYS B 524 -23.779 0.832 110.966 1.00 16.58 C ANISOU 7915 CB LYS B 524 1652 2248 2401 -98 292 456 C ATOM 7916 CG LYS B 524 -22.925 1.259 109.776 1.00 27.98 C ANISOU 7916 CG LYS B 524 3078 3715 3838 -95 336 489 C ATOM 7917 N GLY B 525 -24.425 -0.397 113.828 1.00 14.79 N ANISOU 7917 N GLY B 525 1433 1979 2208 -110 212 390 N ATOM 7918 CA GLY B 525 -25.318 -0.657 114.952 1.00 14.38 C ANISOU 7918 CA GLY B 525 1403 1905 2158 -113 179 366 C ATOM 7919 C GLY B 525 -24.679 -0.326 116.281 1.00 19.14 C ANISOU 7919 C GLY B 525 1992 2483 2797 -137 156 360 C ATOM 7920 O GLY B 525 -25.330 0.234 117.169 1.00 18.51 O ANISOU 7920 O GLY B 525 1932 2377 2723 -149 136 354 O ATOM 7921 N LYS B 526 -23.372 -0.612 116.403 1.00 16.76 N ANISOU 7921 N LYS B 526 1657 2191 2521 -144 161 362 N ATOM 7922 CA LYS B 526 -22.593 -0.295 117.596 1.00 16.51 C ANISOU 7922 CA LYS B 526 1609 2138 2526 -168 137 358 C ATOM 7923 C LYS B 526 -22.492 1.231 117.777 1.00 19.58 C ANISOU 7923 C LYS B 526 2000 2502 2938 -196 137 380 C ATOM 7924 O LYS B 526 -22.642 1.729 118.893 1.00 19.12 O ANISOU 7924 O LYS B 526 1954 2415 2897 -213 109 370 O ATOM 7925 CB LYS B 526 -21.193 -0.920 117.489 1.00 19.56 C ANISOU 7925 CB LYS B 526 1954 2542 2938 -167 144 360 C ATOM 7926 CG LYS B 526 -20.458 -1.020 118.812 1.00 35.32 C ANISOU 7926 CG LYS B 526 3934 4518 4967 -185 110 347 C ATOM 7927 CD LYS B 526 -19.115 -1.735 118.642 1.00 45.25 C ANISOU 7927 CD LYS B 526 5148 5796 6251 -180 117 349 C ATOM 7928 CE LYS B 526 -18.394 -1.929 119.955 1.00 60.78 C ANISOU 7928 CE LYS B 526 7100 7744 8250 -196 78 335 C ATOM 7929 NZ LYS B 526 -18.016 -0.629 120.581 1.00 72.22 N ANISOU 7929 NZ LYS B 526 8543 9165 9732 -230 61 348 N ATOM 7930 N SER B 527 -22.305 1.979 116.653 1.00 16.06 N ANISOU 7930 N SER B 527 1545 2065 2491 -198 169 410 N ATOM 7931 CA SER B 527 -22.236 3.450 116.678 1.00 15.33 C ANISOU 7931 CA SER B 527 1456 1948 2422 -224 172 434 C ATOM 7932 C SER B 527 -23.586 4.060 117.072 1.00 18.46 C ANISOU 7932 C SER B 527 1894 2320 2801 -223 156 427 C ATOM 7933 O SER B 527 -23.623 5.035 117.824 1.00 19.34 O ANISOU 7933 O SER B 527 2014 2398 2935 -245 139 429 O ATOM 7934 CB SER B 527 -21.795 3.989 115.320 1.00 17.47 C ANISOU 7934 CB SER B 527 1710 2237 2691 -224 212 470 C ATOM 7935 OG SER B 527 -20.508 3.512 114.970 1.00 22.59 O ANISOU 7935 OG SER B 527 2316 2907 3359 -225 230 479 O HETATM 7936 N MSE B 528 -24.703 3.477 116.565 1.00 12.71 N ANISOU 7936 N MSE B 528 1190 1606 2033 -197 162 417 N HETATM 7937 CA MSE B 528 -26.063 3.927 116.915 1.00 11.23 C ANISOU 7937 CA MSE B 528 1040 1399 1830 -192 149 409 C HETATM 7938 C MSE B 528 -26.337 3.749 118.407 1.00 15.26 C ANISOU 7938 C MSE B 528 1563 1885 2350 -199 117 382 C HETATM 7939 O MSE B 528 -26.944 4.624 119.028 1.00 14.31 O ANISOU 7939 O MSE B 528 1465 1736 2237 -208 105 380 O HETATM 7940 CB MSE B 528 -27.112 3.172 116.091 1.00 12.50 C ANISOU 7940 CB MSE B 528 1218 1582 1951 -163 158 403 C HETATM 7941 CG MSE B 528 -27.150 3.593 114.633 1.00 18.39 C ANISOU 7941 CG MSE B 528 1963 2346 2678 -154 188 431 C HETATM 7942 SE MSE B 528 -28.150 2.344 113.538 0.75 24.11 SE ANISOU 7942 SE MSE B 528 2705 3103 3352 -117 194 418 SE HETATM 7943 CE MSE B 528 -28.052 3.290 111.852 1.00 21.68 C ANISOU 7943 CE MSE B 528 2402 2812 3024 -111 229 460 C ATOM 7944 N LEU B 529 -25.874 2.614 118.994 1.00 11.70 N ANISOU 7944 N LEU B 529 1100 1445 1900 -194 103 360 N ATOM 7945 CA LEU B 529 -26.015 2.362 120.436 1.00 12.02 C ANISOU 7945 CA LEU B 529 1153 1465 1947 -200 72 336 C ATOM 7946 C LEU B 529 -25.292 3.427 121.249 1.00 17.46 C ANISOU 7946 C LEU B 529 1839 2125 2669 -228 56 340 C ATOM 7947 O LEU B 529 -25.820 3.904 122.257 1.00 16.75 O ANISOU 7947 O LEU B 529 1775 2009 2580 -234 35 327 O ATOM 7948 CB LEU B 529 -25.468 0.968 120.802 1.00 12.12 C ANISOU 7948 CB LEU B 529 1151 1496 1957 -190 61 317 C ATOM 7949 CG LEU B 529 -26.377 -0.217 120.491 1.00 16.52 C ANISOU 7949 CG LEU B 529 1720 2072 2483 -164 64 303 C ATOM 7950 CD1 LEU B 529 -25.633 -1.517 120.657 1.00 16.42 C ANISOU 7950 CD1 LEU B 529 1688 2076 2473 -155 56 289 C ATOM 7951 CD2 LEU B 529 -27.616 -0.206 121.379 1.00 17.98 C ANISOU 7951 CD2 LEU B 529 1939 2239 2654 -160 49 288 C ATOM 7952 N GLY B 530 -24.070 3.765 120.825 1.00 14.83 N ANISOU 7952 N GLY B 530 1473 1797 2364 -244 64 358 N ATOM 7953 CA GLY B 530 -23.236 4.734 121.525 1.00 15.29 C ANISOU 7953 CA GLY B 530 1523 1827 2461 -273 45 363 C ATOM 7954 C GLY B 530 -22.741 4.223 122.862 1.00 19.33 C ANISOU 7954 C GLY B 530 2035 2328 2984 -280 8 338 C ATOM 7955 O GLY B 530 -22.877 3.036 123.168 1.00 19.20 O ANISOU 7955 O GLY B 530 2019 2328 2949 -263 1 320 O ATOM 7956 N GLY B 531 -22.166 5.118 123.656 1.00 16.15 N ANISOU 7956 N GLY B 531 1631 1893 2611 -306 -17 337 N ATOM 7957 CA GLY B 531 -21.646 4.774 124.978 1.00 16.06 C ANISOU 7957 CA GLY B 531 1623 1867 2610 -315 -56 314 C ATOM 7958 C GLY B 531 -20.525 3.750 124.939 1.00 19.19 C ANISOU 7958 C GLY B 531 1981 2287 3024 -313 -63 313 C ATOM 7959 O GLY B 531 -19.571 3.894 124.168 1.00 18.70 O ANISOU 7959 O GLY B 531 1878 2237 2991 -323 -46 335 O ATOM 7960 N LYS B 532 -20.646 2.684 125.751 1.00 15.79 N ANISOU 7960 N LYS B 532 1561 1863 2574 -299 -84 290 N ATOM 7961 CA LYS B 532 -19.623 1.632 125.803 1.00 15.68 C ANISOU 7961 CA LYS B 532 1512 1870 2577 -295 -93 287 C ATOM 7962 C LYS B 532 -19.802 0.592 124.668 1.00 19.95 C ANISOU 7962 C LYS B 532 2034 2446 3098 -269 -58 293 C ATOM 7963 O LYS B 532 -18.916 -0.234 124.438 1.00 20.27 O ANISOU 7963 O LYS B 532 2041 2506 3154 -262 -57 294 O ATOM 7964 CB LYS B 532 -19.599 0.958 127.179 1.00 17.45 C ANISOU 7964 CB LYS B 532 1756 2082 2791 -292 -134 261 C ATOM 7965 CG LYS B 532 -19.123 1.885 128.299 1.00 23.28 C ANISOU 7965 CG LYS B 532 2506 2786 3552 -318 -175 253 C ATOM 7966 CD LYS B 532 -19.103 1.176 129.649 1.00 34.95 C ANISOU 7966 CD LYS B 532 4008 4255 5015 -312 -216 229 C ATOM 7967 CE LYS B 532 -18.633 2.081 130.769 1.00 43.79 C ANISOU 7967 CE LYS B 532 5145 5340 6153 -336 -260 218 C ATOM 7968 NZ LYS B 532 -17.199 2.453 130.616 1.00 53.87 N ANISOU 7968 NZ LYS B 532 6373 6612 7483 -360 -279 231 N ATOM 7969 N GLY B 533 -20.904 0.713 123.922 1.00 15.94 N ANISOU 7969 N GLY B 533 1550 1947 2560 -254 -30 298 N ATOM 7970 CA GLY B 533 -21.134 -0.083 122.723 1.00 14.93 C ANISOU 7970 CA GLY B 533 1410 1852 2412 -231 4 304 C ATOM 7971 C GLY B 533 -22.022 -1.288 122.929 1.00 16.80 C ANISOU 7971 C GLY B 533 1670 2099 2614 -206 -1 284 C ATOM 7972 O GLY B 533 -23.049 -1.206 123.615 1.00 15.68 O ANISOU 7972 O GLY B 533 1563 1942 2452 -203 -14 271 O ATOM 7973 N ASP B 534 -21.647 -2.424 122.301 1.00 11.82 N ANISOU 7973 N ASP B 534 1018 1495 1978 -186 11 280 N ATOM 7974 CA ASP B 534 -22.437 -3.651 122.329 1.00 10.48 C ANISOU 7974 CA ASP B 534 866 1335 1779 -162 8 262 C ATOM 7975 C ASP B 534 -22.257 -4.428 123.650 1.00 13.11 C ANISOU 7975 C ASP B 534 1207 1656 2117 -162 -28 243 C ATOM 7976 O ASP B 534 -21.637 -5.498 123.667 1.00 12.71 O ANISOU 7976 O ASP B 534 1138 1618 2073 -150 -35 235 O ATOM 7977 CB ASP B 534 -22.096 -4.540 121.111 1.00 11.67 C ANISOU 7977 CB ASP B 534 995 1516 1922 -139 34 265 C ATOM 7978 CG ASP B 534 -22.907 -5.827 121.026 1.00 13.91 C ANISOU 7978 CG ASP B 534 1297 1809 2178 -114 29 246 C ATOM 7979 OD1 ASP B 534 -24.009 -5.876 121.617 1.00 13.90 O ANISOU 7979 OD1 ASP B 534 1328 1794 2160 -114 16 236 O ATOM 7980 OD2 ASP B 534 -22.470 -6.750 120.326 1.00 18.80 O ANISOU 7980 OD2 ASP B 534 1899 2448 2794 -94 41 241 O ATOM 7981 N ILE B 535 -22.811 -3.890 124.750 1.00 8.76 N ANISOU 7981 N ILE B 535 686 1081 1562 -175 -50 236 N ATOM 7982 CA ILE B 535 -22.835 -4.575 126.055 1.00 8.28 C ANISOU 7982 CA ILE B 535 642 1008 1497 -174 -83 219 C ATOM 7983 C ILE B 535 -24.236 -4.442 126.693 1.00 11.84 C ANISOU 7983 C ILE B 535 1136 1445 1918 -170 -85 210 C ATOM 7984 O ILE B 535 -25.056 -3.655 126.213 1.00 10.49 O ANISOU 7984 O ILE B 535 979 1270 1737 -170 -66 218 O ATOM 7985 CB ILE B 535 -21.693 -4.072 127.011 1.00 11.22 C ANISOU 7985 CB ILE B 535 1001 1363 1898 -195 -114 218 C ATOM 7986 CG1 ILE B 535 -21.763 -2.539 127.227 1.00 11.41 C ANISOU 7986 CG1 ILE B 535 1038 1366 1933 -218 -116 226 C ATOM 7987 CG2 ILE B 535 -20.293 -4.514 126.500 1.00 12.44 C ANISOU 7987 CG2 ILE B 535 1107 1534 2085 -195 -113 225 C ATOM 7988 CD1 ILE B 535 -20.879 -2.033 128.376 1.00 15.51 C ANISOU 7988 CD1 ILE B 535 1555 1863 2475 -239 -155 220 C ATOM 7989 N VAL B 536 -24.512 -5.219 127.761 1.00 9.35 N ANISOU 7989 N VAL B 536 840 1121 1590 -164 -108 197 N ATOM 7990 CA VAL B 536 -25.857 -5.279 128.369 1.00 9.23 C ANISOU 7990 CA VAL B 536 864 1096 1549 -157 -107 191 C ATOM 7991 C VAL B 536 -26.262 -3.989 129.105 1.00 13.46 C ANISOU 7991 C VAL B 536 1427 1608 2080 -171 -111 190 C ATOM 7992 O VAL B 536 -27.439 -3.817 129.424 1.00 13.50 O ANISOU 7992 O VAL B 536 1460 1605 2063 -164 -102 187 O ATOM 7993 CB VAL B 536 -26.036 -6.525 129.275 1.00 12.78 C ANISOU 7993 CB VAL B 536 1327 1544 1986 -147 -126 180 C ATOM 7994 CG1 VAL B 536 -25.907 -7.802 128.473 1.00 12.34 C ANISOU 7994 CG1 VAL B 536 1250 1508 1933 -130 -119 179 C ATOM 7995 CG2 VAL B 536 -25.046 -6.507 130.443 1.00 12.88 C ANISOU 7995 CG2 VAL B 536 1342 1544 2009 -158 -161 174 C ATOM 7996 N SER B 537 -25.288 -3.122 129.432 1.00 9.86 N ANISOU 7996 N SER B 537 962 1140 1645 -190 -128 191 N ATOM 7997 CA SER B 537 -25.558 -1.927 130.236 1.00 9.88 C ANISOU 7997 CA SER B 537 993 1116 1644 -203 -138 187 C ATOM 7998 C SER B 537 -25.793 -0.659 129.386 1.00 14.80 C ANISOU 7998 C SER B 537 1612 1732 2278 -212 -117 199 C ATOM 7999 O SER B 537 -26.074 0.407 129.944 1.00 14.77 O ANISOU 7999 O SER B 537 1633 1705 2274 -222 -123 196 O ATOM 8000 CB SER B 537 -24.437 -1.693 131.242 1.00 13.88 C ANISOU 8000 CB SER B 537 1500 1608 2168 -219 -176 179 C ATOM 8001 OG SER B 537 -23.191 -1.529 130.589 1.00 25.11 O ANISOU 8001 OG SER B 537 2879 3036 3624 -232 -180 189 O ATOM 8002 N THR B 538 -25.713 -0.776 128.052 1.00 11.32 N ANISOU 8002 N THR B 538 1143 1312 1845 -207 -91 214 N ATOM 8003 CA THR B 538 -25.935 0.375 127.171 1.00 11.15 C ANISOU 8003 CA THR B 538 1118 1285 1833 -214 -69 230 C ATOM 8004 C THR B 538 -27.438 0.660 127.016 1.00 15.30 C ANISOU 8004 C THR B 538 1672 1806 2334 -200 -51 229 C ATOM 8005 O THR B 538 -28.179 -0.183 126.507 1.00 14.32 O ANISOU 8005 O THR B 538 1548 1700 2192 -182 -36 229 O ATOM 8006 CB THR B 538 -25.233 0.165 125.814 1.00 14.31 C ANISOU 8006 CB THR B 538 1479 1709 2248 -213 -48 247 C ATOM 8007 OG1 THR B 538 -23.862 -0.140 126.046 1.00 15.15 O ANISOU 8007 OG1 THR B 538 1556 1820 2380 -225 -64 247 O ATOM 8008 CG2 THR B 538 -25.345 1.390 124.903 1.00 8.90 C ANISOU 8008 CG2 THR B 538 790 1018 1572 -223 -26 268 C ATOM 8009 N PRO B 539 -27.922 1.845 127.493 1.00 13.02 N ANISOU 8009 N PRO B 539 1409 1491 2046 -208 -53 228 N ATOM 8010 CA PRO B 539 -29.361 2.140 127.380 1.00 12.68 C ANISOU 8010 CA PRO B 539 1391 1443 1983 -193 -35 228 C ATOM 8011 C PRO B 539 -29.786 2.350 125.936 1.00 17.11 C ANISOU 8011 C PRO B 539 1937 2019 2545 -186 -8 247 C ATOM 8012 O PRO B 539 -29.046 2.954 125.154 1.00 17.57 O ANISOU 8012 O PRO B 539 1975 2079 2621 -198 -2 263 O ATOM 8013 CB PRO B 539 -29.531 3.427 128.216 1.00 14.54 C ANISOU 8013 CB PRO B 539 1655 1645 2224 -204 -45 222 C ATOM 8014 CG PRO B 539 -28.227 3.594 128.962 1.00 19.27 C ANISOU 8014 CG PRO B 539 2248 2232 2842 -224 -75 214 C ATOM 8015 CD PRO B 539 -27.191 2.951 128.136 1.00 14.92 C ANISOU 8015 CD PRO B 539 1656 1704 2308 -230 -73 226 C ATOM 8016 N LEU B 540 -30.965 1.833 125.569 1.00 13.65 N ANISOU 8016 N LEU B 540 1508 1593 2087 -167 6 247 N ATOM 8017 CA LEU B 540 -31.483 1.969 124.214 1.00 12.96 C ANISOU 8017 CA LEU B 540 1410 1520 1996 -157 27 264 C ATOM 8018 C LEU B 540 -31.977 3.388 123.951 1.00 17.13 C ANISOU 8018 C LEU B 540 1951 2027 2532 -161 36 276 C ATOM 8019 O LEU B 540 -32.064 4.195 124.879 1.00 16.37 O ANISOU 8019 O LEU B 540 1875 1904 2442 -169 27 269 O ATOM 8020 CB LEU B 540 -32.612 0.947 123.955 1.00 12.83 C ANISOU 8020 CB LEU B 540 1397 1518 1959 -136 34 258 C ATOM 8021 CG LEU B 540 -32.200 -0.544 124.022 1.00 16.83 C ANISOU 8021 CG LEU B 540 1889 2045 2459 -129 25 248 C ATOM 8022 CD1 LEU B 540 -33.373 -1.447 123.675 1.00 16.02 C ANISOU 8022 CD1 LEU B 540 1791 1954 2342 -111 31 244 C ATOM 8023 CD2 LEU B 540 -31.017 -0.833 123.096 1.00 18.15 C ANISOU 8023 CD2 LEU B 540 2030 2232 2634 -133 30 256 C ATOM 8024 N TRP B 541 -32.280 3.704 122.670 1.00 14.78 N ANISOU 8024 N TRP B 541 1644 1740 2231 -155 54 295 N ATOM 8025 CA TRP B 541 -32.716 5.041 122.252 1.00 14.59 C ANISOU 8025 CA TRP B 541 1632 1697 2216 -158 63 311 C ATOM 8026 C TRP B 541 -33.859 5.595 123.132 1.00 17.52 C ANISOU 8026 C TRP B 541 2031 2043 2584 -150 59 300 C ATOM 8027 O TRP B 541 -33.746 6.707 123.649 1.00 17.46 O ANISOU 8027 O TRP B 541 2037 2006 2590 -160 55 300 O ATOM 8028 CB TRP B 541 -33.118 5.036 120.768 1.00 13.57 C ANISOU 8028 CB TRP B 541 1493 1587 2076 -147 80 332 C ATOM 8029 CG TRP B 541 -33.731 6.321 120.296 1.00 14.93 C ANISOU 8029 CG TRP B 541 1677 1740 2255 -146 89 350 C ATOM 8030 CD1 TRP B 541 -33.089 7.508 120.087 1.00 18.22 C ANISOU 8030 CD1 TRP B 541 2094 2138 2692 -163 92 368 C ATOM 8031 CD2 TRP B 541 -35.078 6.509 119.852 1.00 14.73 C ANISOU 8031 CD2 TRP B 541 1665 1713 2219 -127 94 356 C ATOM 8032 NE1 TRP B 541 -33.971 8.441 119.593 1.00 17.91 N ANISOU 8032 NE1 TRP B 541 2069 2083 2653 -155 99 383 N ATOM 8033 CE2 TRP B 541 -35.200 7.854 119.435 1.00 18.94 C ANISOU 8033 CE2 TRP B 541 2206 2224 2764 -133 100 376 C ATOM 8034 CE3 TRP B 541 -36.208 5.676 119.786 1.00 15.72 C ANISOU 8034 CE3 TRP B 541 1793 1851 2328 -107 93 346 C ATOM 8035 CZ2 TRP B 541 -36.412 8.393 118.987 1.00 18.14 C ANISOU 8035 CZ2 TRP B 541 2118 2115 2660 -116 104 386 C ATOM 8036 CZ3 TRP B 541 -37.399 6.203 119.308 1.00 17.32 C ANISOU 8036 CZ3 TRP B 541 2005 2046 2528 -92 97 357 C ATOM 8037 CH2 TRP B 541 -37.496 7.548 118.928 1.00 18.11 C ANISOU 8037 CH2 TRP B 541 2115 2126 2641 -96 103 376 C ATOM 8038 N TRP B 542 -34.926 4.797 123.346 1.00 12.38 N ANISOU 8038 N TRP B 542 1385 1401 1916 -132 62 290 N ATOM 8039 CA TRP B 542 -36.079 5.237 124.154 1.00 11.24 C ANISOU 8039 CA TRP B 542 1264 1236 1769 -120 64 281 C ATOM 8040 C TRP B 542 -35.799 5.186 125.671 1.00 14.99 C ANISOU 8040 C TRP B 542 1758 1695 2242 -126 52 260 C ATOM 8041 O TRP B 542 -36.631 5.631 126.465 1.00 14.92 O ANISOU 8041 O TRP B 542 1772 1667 2231 -117 55 251 O ATOM 8042 CB TRP B 542 -37.343 4.424 123.799 1.00 9.24 C ANISOU 8042 CB TRP B 542 1007 999 1503 -99 72 282 C ATOM 8043 CG TRP B 542 -37.120 2.936 123.744 1.00 9.74 C ANISOU 8043 CG TRP B 542 1057 1088 1556 -96 67 273 C ATOM 8044 CD1 TRP B 542 -36.860 2.185 122.633 1.00 12.41 C ANISOU 8044 CD1 TRP B 542 1376 1451 1888 -93 68 281 C ATOM 8045 CD2 TRP B 542 -37.194 2.016 124.844 1.00 9.01 C ANISOU 8045 CD2 TRP B 542 970 996 1456 -94 60 257 C ATOM 8046 NE1 TRP B 542 -36.755 0.855 122.974 1.00 11.13 N ANISOU 8046 NE1 TRP B 542 1207 1304 1719 -89 60 268 N ATOM 8047 CE2 TRP B 542 -36.947 0.724 124.327 1.00 12.33 C ANISOU 8047 CE2 TRP B 542 1373 1442 1870 -91 55 255 C ATOM 8048 CE3 TRP B 542 -37.439 2.159 126.223 1.00 9.86 C ANISOU 8048 CE3 TRP B 542 1099 1087 1560 -94 57 243 C ATOM 8049 CZ2 TRP B 542 -36.924 -0.416 125.142 1.00 11.05 C ANISOU 8049 CZ2 TRP B 542 1213 1286 1702 -89 47 242 C ATOM 8050 CZ3 TRP B 542 -37.418 1.027 127.026 1.00 10.52 C ANISOU 8050 CZ3 TRP B 542 1184 1178 1633 -92 51 231 C ATOM 8051 CH2 TRP B 542 -37.166 -0.240 126.486 1.00 10.72 C ANISOU 8051 CH2 TRP B 542 1190 1226 1656 -90 45 232 C ATOM 8052 N ASP B 543 -34.614 4.672 126.066 1.00 10.63 N ANISOU 8052 N ASP B 543 1197 1149 1693 -141 37 252 N ATOM 8053 CA ASP B 543 -34.244 4.544 127.478 1.00 9.75 C ANISOU 8053 CA ASP B 543 1105 1024 1577 -147 21 232 C ATOM 8054 C ASP B 543 -33.297 5.686 127.903 1.00 12.94 C ANISOU 8054 C ASP B 543 1518 1401 1998 -166 6 230 C ATOM 8055 O ASP B 543 -32.142 5.725 127.475 1.00 12.17 O ANISOU 8055 O ASP B 543 1399 1309 1916 -184 -4 237 O ATOM 8056 CB ASP B 543 -33.588 3.163 127.734 1.00 11.07 C ANISOU 8056 CB ASP B 543 1257 1212 1735 -148 10 225 C ATOM 8057 CG ASP B 543 -33.322 2.843 129.205 1.00 14.74 C ANISOU 8057 CG ASP B 543 1744 1666 2190 -151 -8 205 C ATOM 8058 OD1 ASP B 543 -33.350 3.783 130.037 1.00 15.14 O ANISOU 8058 OD1 ASP B 543 1821 1692 2241 -155 -16 196 O ATOM 8059 OD2 ASP B 543 -33.035 1.672 129.510 1.00 13.43 O ANISOU 8059 OD2 ASP B 543 1571 1517 2016 -148 -17 200 O ATOM 8060 N LYS B 544 -33.792 6.610 128.750 1.00 9.00 N ANISOU 8060 N LYS B 544 1050 873 1498 -164 3 218 N ATOM 8061 CA LYS B 544 -32.994 7.735 129.240 1.00 8.36 C ANISOU 8061 CA LYS B 544 982 761 1434 -182 -16 213 C ATOM 8062 C LYS B 544 -32.548 7.495 130.691 1.00 14.02 C ANISOU 8062 C LYS B 544 1723 1465 2138 -187 -40 188 C ATOM 8063 O LYS B 544 -32.120 8.436 131.371 1.00 14.78 O ANISOU 8063 O LYS B 544 1841 1531 2244 -198 -59 176 O ATOM 8064 CB LYS B 544 -33.801 9.057 129.138 1.00 10.05 C ANISOU 8064 CB LYS B 544 1217 946 1655 -176 -5 216 C ATOM 8065 CG LYS B 544 -34.144 9.476 127.695 1.00 9.16 C ANISOU 8065 CG LYS B 544 1084 841 1556 -173 14 243 C ATOM 8066 CD LYS B 544 -32.921 9.959 126.938 1.00 9.45 C ANISOU 8066 CD LYS B 544 1097 875 1618 -198 7 261 C ATOM 8067 CE LYS B 544 -33.276 10.473 125.572 1.00 7.12 C ANISOU 8067 CE LYS B 544 787 586 1332 -195 26 289 C ATOM 8068 NZ LYS B 544 -32.074 10.926 124.832 1.00 13.02 N ANISOU 8068 NZ LYS B 544 1511 1333 2104 -219 23 310 N ATOM 8069 N ASN B 545 -32.653 6.220 131.171 1.00 10.21 N ANISOU 8069 N ASN B 545 1239 1005 1635 -177 -41 180 N ATOM 8070 CA ASN B 545 -32.368 5.861 132.567 1.00 9.38 C ANISOU 8070 CA ASN B 545 1161 892 1512 -177 -63 158 C ATOM 8071 C ASN B 545 -33.223 6.677 133.539 1.00 12.69 C ANISOU 8071 C ASN B 545 1624 1284 1914 -164 -58 141 C ATOM 8072 O ASN B 545 -32.778 6.991 134.645 1.00 12.88 O ANISOU 8072 O ASN B 545 1678 1289 1929 -169 -82 122 O ATOM 8073 CB ASN B 545 -30.860 6.001 132.886 1.00 9.95 C ANISOU 8073 CB ASN B 545 1224 956 1602 -202 -97 153 C ATOM 8074 CG ASN B 545 -30.049 4.803 132.475 1.00 27.56 C ANISOU 8074 CG ASN B 545 3419 3214 3837 -207 -105 161 C ATOM 8075 OD1 ASN B 545 -30.443 3.657 132.690 1.00 21.98 O ANISOU 8075 OD1 ASN B 545 2712 2529 3112 -193 -98 158 O ATOM 8076 ND2 ASN B 545 -28.846 5.043 131.991 1.00 24.76 N ANISOU 8076 ND2 ASN B 545 3036 2859 3512 -228 -120 169 N ATOM 8077 N SER B 546 -34.470 7.012 133.124 1.00 8.78 N ANISOU 8077 N SER B 546 1134 788 1415 -146 -29 148 N ATOM 8078 CA SER B 546 -35.396 7.772 133.959 1.00 8.06 C ANISOU 8078 CA SER B 546 1081 673 1310 -129 -18 134 C ATOM 8079 C SER B 546 -35.838 6.943 135.143 1.00 10.79 C ANISOU 8079 C SER B 546 1453 1027 1622 -113 -15 119 C ATOM 8080 O SER B 546 -36.196 5.775 134.981 1.00 10.01 O ANISOU 8080 O SER B 546 1336 955 1513 -106 -3 128 O ATOM 8081 CB SER B 546 -36.618 8.206 133.147 1.00 10.36 C ANISOU 8081 CB SER B 546 1364 964 1609 -111 13 148 C ATOM 8082 OG SER B 546 -36.259 9.035 132.053 1.00 15.51 O ANISOU 8082 OG SER B 546 1997 1608 2289 -124 11 164 O ATOM 8083 N ASN B 547 -35.801 7.526 136.336 1.00 7.59 N ANISOU 8083 N ASN B 547 1089 596 1198 -109 -26 97 N ATOM 8084 CA ASN B 547 -36.258 6.849 137.532 1.00 7.61 C ANISOU 8084 CA ASN B 547 1123 605 1165 -93 -20 84 C ATOM 8085 C ASN B 547 -37.513 7.490 138.056 1.00 12.53 C ANISOU 8085 C ASN B 547 1776 1213 1771 -66 10 75 C ATOM 8086 O ASN B 547 -37.506 8.675 138.394 1.00 12.08 O ANISOU 8086 O ASN B 547 1748 1125 1716 -64 4 60 O ATOM 8087 CB ASN B 547 -35.170 6.850 138.614 1.00 6.29 C ANISOU 8087 CB ASN B 547 985 425 981 -105 -59 63 C ATOM 8088 CG ASN B 547 -35.660 6.344 139.957 1.00 21.04 C ANISOU 8088 CG ASN B 547 2894 2295 2806 -86 -53 48 C ATOM 8089 OD1 ASN B 547 -36.212 5.249 140.071 1.00 14.18 O ANISOU 8089 OD1 ASN B 547 2016 1450 1920 -75 -33 60 O ATOM 8090 ND2 ASN B 547 -35.467 7.135 140.996 1.00 12.76 N ANISOU 8090 ND2 ASN B 547 1893 1219 1737 -82 -70 24 N ATOM 8091 N TYR B 548 -38.591 6.712 138.161 1.00 9.57 N ANISOU 8091 N TYR B 548 1396 858 1382 -46 42 85 N ATOM 8092 CA TYR B 548 -39.829 7.190 138.758 1.00 9.86 C ANISOU 8092 CA TYR B 548 1460 884 1402 -18 75 78 C ATOM 8093 C TYR B 548 -40.181 6.393 140.011 1.00 13.54 C ANISOU 8093 C TYR B 548 1956 1360 1828 -3 87 70 C ATOM 8094 O TYR B 548 -41.263 6.573 140.578 1.00 13.24 O ANISOU 8094 O TYR B 548 1938 1319 1774 22 120 67 O ATOM 8095 CB TYR B 548 -40.972 7.173 137.740 1.00 10.99 C ANISOU 8095 CB TYR B 548 1569 1039 1569 -5 108 99 C ATOM 8096 CG TYR B 548 -40.945 8.357 136.797 1.00 12.92 C ANISOU 8096 CG TYR B 548 1801 1263 1843 -10 105 103 C ATOM 8097 CD1 TYR B 548 -41.513 9.575 137.159 1.00 15.28 C ANISOU 8097 CD1 TYR B 548 2130 1533 2144 7 117 91 C ATOM 8098 CD2 TYR B 548 -40.341 8.265 135.547 1.00 13.46 C ANISOU 8098 CD2 TYR B 548 1833 1342 1940 -30 90 120 C ATOM 8099 CE1 TYR B 548 -41.500 10.666 136.293 1.00 16.04 C ANISOU 8099 CE1 TYR B 548 2216 1609 2271 2 112 97 C ATOM 8100 CE2 TYR B 548 -40.312 9.354 134.676 1.00 14.35 C ANISOU 8100 CE2 TYR B 548 1936 1436 2079 -35 87 128 C ATOM 8101 CZ TYR B 548 -40.894 10.554 135.054 1.00 22.00 C ANISOU 8101 CZ TYR B 548 2933 2374 3052 -19 98 117 C ATOM 8102 OH TYR B 548 -40.881 11.629 134.202 1.00 23.47 O ANISOU 8102 OH TYR B 548 3112 2540 3267 -24 94 126 O ATOM 8103 N CYS B 549 -39.226 5.577 140.499 1.00 10.02 N ANISOU 8103 N CYS B 549 1515 925 1366 -18 58 66 N ATOM 8104 CA CYS B 549 -39.388 4.837 141.747 1.00 9.99 C ANISOU 8104 CA CYS B 549 1545 929 1322 -6 63 59 C ATOM 8105 C CYS B 549 -39.026 5.727 142.932 1.00 13.29 C ANISOU 8105 C CYS B 549 2022 1320 1709 1 47 30 C ATOM 8106 O CYS B 549 -37.956 6.346 142.936 1.00 12.26 O ANISOU 8106 O CYS B 549 1899 1170 1587 -18 7 15 O ATOM 8107 CB CYS B 549 -38.554 3.558 141.732 1.00 10.21 C ANISOU 8107 CB CYS B 549 1554 978 1347 -23 39 69 C ATOM 8108 SG CYS B 549 -38.669 2.572 143.252 1.00 14.56 S ANISOU 8108 SG CYS B 549 2147 1539 1846 -10 41 65 S ATOM 8109 N THR B 550 -39.949 5.859 143.900 1.00 10.05 N ANISOU 8109 N THR B 550 1649 905 1263 28 78 22 N ATOM 8110 CA THR B 550 -39.733 6.698 145.080 1.00 9.85 C ANISOU 8110 CA THR B 550 1686 854 1203 40 66 -9 C ATOM 8111 C THR B 550 -39.716 5.841 146.371 1.00 14.47 C ANISOU 8111 C THR B 550 2311 1451 1735 52 67 -13 C ATOM 8112 O THR B 550 -39.820 6.386 147.476 1.00 13.55 O ANISOU 8112 O THR B 550 2252 1318 1578 70 68 -37 O ATOM 8113 CB THR B 550 -40.795 7.827 145.147 1.00 15.55 C ANISOU 8113 CB THR B 550 2427 1555 1925 67 102 -19 C ATOM 8114 OG1 THR B 550 -42.090 7.246 145.301 1.00 14.59 O ANISOU 8114 OG1 THR B 550 2297 1454 1792 92 155 -2 O ATOM 8115 CG2 THR B 550 -40.770 8.726 143.919 1.00 13.27 C ANISOU 8115 CG2 THR B 550 2104 1252 1687 55 97 -14 C ATOM 8116 N SER B 551 -39.581 4.496 146.223 1.00 11.75 N ANISOU 8116 N SER B 551 1939 1136 1391 42 67 10 N ATOM 8117 CA SER B 551 -39.531 3.581 147.372 1.00 12.13 C ANISOU 8117 CA SER B 551 2021 1196 1391 52 67 12 C ATOM 8118 C SER B 551 -38.323 3.876 148.260 1.00 18.33 C ANISOU 8118 C SER B 551 2853 1965 2148 42 14 -14 C ATOM 8119 O SER B 551 -37.222 4.116 147.752 1.00 17.47 O ANISOU 8119 O SER B 551 2725 1847 2068 16 -33 -21 O ATOM 8120 CB SER B 551 -39.498 2.128 146.904 1.00 14.17 C ANISOU 8120 CB SER B 551 2237 1484 1665 40 70 41 C ATOM 8121 OG SER B 551 -40.714 1.759 146.278 1.00 21.35 O ANISOU 8121 OG SER B 551 3109 2408 2594 51 119 65 O ATOM 8122 N SER B 552 -38.534 3.893 149.583 1.00 17.12 N ANISOU 8122 N SER B 552 2760 1806 1938 62 20 -29 N ATOM 8123 CA SER B 552 -37.476 4.189 150.548 1.00 17.60 C ANISOU 8123 CA SER B 552 2872 1849 1965 56 -33 -55 C ATOM 8124 C SER B 552 -36.546 2.979 150.763 1.00 22.54 C ANISOU 8124 C SER B 552 3487 2493 2584 38 -71 -42 C ATOM 8125 O SER B 552 -35.374 3.159 151.111 1.00 22.99 O ANISOU 8125 O SER B 552 3561 2536 2637 22 -129 -59 O ATOM 8126 CB SER B 552 -38.078 4.629 151.875 1.00 20.70 C ANISOU 8126 CB SER B 552 3339 2232 2295 88 -12 -76 C ATOM 8127 OG SER B 552 -38.953 3.640 152.391 1.00 25.37 O ANISOU 8127 OG SER B 552 3937 2849 2853 108 35 -53 O ATOM 8128 N LYS B 553 -37.070 1.748 150.561 1.00 17.99 N ANISOU 8128 N LYS B 553 2881 1944 2009 41 -41 -10 N ATOM 8129 CA LYS B 553 -36.282 0.519 150.743 1.00 18.50 C ANISOU 8129 CA LYS B 553 2934 2025 2069 27 -73 5 C ATOM 8130 C LYS B 553 -36.490 -0.457 149.580 1.00 19.53 C ANISOU 8130 C LYS B 553 2996 2178 2247 14 -56 36 C ATOM 8131 O LYS B 553 -37.609 -0.492 149.018 1.00 19.99 O ANISOU 8131 O LYS B 553 3028 2245 2321 25 -5 52 O ATOM 8132 CB LYS B 553 -36.635 -0.157 152.079 1.00 20.87 C ANISOU 8132 CB LYS B 553 3289 2334 2306 48 -60 10 C ATOM 8133 OXT LYS B 553 -35.544 -1.208 149.255 1.00 32.22 O ANISOU 8133 OXT LYS B 553 4576 3793 3875 -6 -93 45 O TER 8134 LYS B 553 HETATM 8135 S SO4 B 554 -48.913 2.475 101.382 1.00 35.33 S HETATM 8136 O1 SO4 B 554 -49.804 1.325 101.466 1.00 39.60 O HETATM 8137 O2 SO4 B 554 -49.707 3.698 101.278 1.00 40.77 O HETATM 8138 O3 SO4 B 554 -48.054 2.343 100.190 1.00 40.98 O HETATM 8139 O4 SO4 B 554 -48.077 2.540 102.584 1.00 40.05 O HETATM 8140 O HOH A 557 -62.137 9.579 69.733 1.00 13.75 O HETATM 8141 O HOH A 560 -63.860 -2.461 64.687 1.00 15.56 O HETATM 8142 O HOH A 562 -26.731 -1.934 77.752 1.00 31.82 O HETATM 8143 O HOH A 565 -42.048 -10.664 85.526 1.00 10.31 O HETATM 8144 O HOH A 567 -37.357 -6.414 92.865 1.00 25.21 O HETATM 8145 O HOH A 569 -49.452 -11.108 82.803 1.00 16.34 O HETATM 8146 O HOH A 570 -39.934 2.406 102.065 1.00 27.49 O HETATM 8147 O HOH A 572 -63.436 0.079 63.992 1.00 30.48 O HETATM 8148 O HOH A 577 -50.182 10.312 70.831 1.00 12.30 O HETATM 8149 O HOH A 579 -57.883 21.949 71.603 1.00 27.96 O HETATM 8150 O HOH A 580 -62.867 15.527 93.936 1.00 17.40 O HETATM 8151 O HOH A 581 -62.867 9.740 93.017 1.00 16.86 O HETATM 8152 O HOH A 582 -34.432 10.246 107.869 1.00 36.69 O HETATM 8153 O HOH A 584 -57.094 0.911 90.781 1.00 20.25 O HETATM 8154 O HOH A 585 -44.864 4.072 102.047 1.00 26.75 O HETATM 8155 O HOH A 588 -57.508 -5.636 80.617 1.00 37.80 O HETATM 8156 O HOH A 595 -63.088 7.936 98.744 1.00 19.69 O HETATM 8157 O HOH A 597 -60.345 -4.106 88.223 1.00 23.17 O HETATM 8158 O HOH A 598 -35.052 28.773 68.422 1.00 14.91 O HETATM 8159 O HOH A 603 -58.253 14.489 73.433 1.00 13.36 O HETATM 8160 O HOH A 604 -44.560 -3.180 90.194 1.00 16.71 O HETATM 8161 O HOH A 605 -44.763 6.928 68.085 1.00 25.75 O HETATM 8162 O HOH A 608 -23.107 0.176 75.429 1.00 28.24 O HETATM 8163 O HOH A 609 -51.508 34.030 74.440 1.00 21.99 O HETATM 8164 O HOH A 611 -66.537 -3.774 67.315 1.00 8.05 O HETATM 8165 O HOH A 612 -52.024 -6.745 64.167 1.00 13.95 O HETATM 8166 O HOH A 614 -42.650 30.554 88.330 1.00 19.80 O HETATM 8167 O HOH A 616 -56.445 23.079 93.652 1.00 40.00 O HETATM 8168 O HOH A 619 -21.675 -2.482 93.946 1.00 18.24 O HETATM 8169 O HOH A 622 -19.780 19.560 75.109 1.00 10.75 O HETATM 8170 O HOH A 623 -22.937 3.220 68.269 1.00 31.00 O HETATM 8171 O HOH A 624 -55.395 21.131 101.855 1.00 18.47 O HETATM 8172 O HOH A 630 -34.451 10.859 100.658 1.00 19.42 O HETATM 8173 O HOH A 631 -52.956 28.945 90.764 1.00 26.68 O HETATM 8174 O HOH A 632 -58.836 19.579 73.619 1.00 28.19 O HETATM 8175 O HOH A 634 -41.148 1.339 52.546 1.00 16.74 O HETATM 8176 O HOH A 635 -40.732 34.548 77.999 1.00 29.95 O HETATM 8177 O HOH A 637 -52.011 29.222 63.599 1.00 24.14 O HETATM 8178 O HOH A 638 -26.648 -1.642 70.155 1.00 27.38 O HETATM 8179 O HOH A 639 -26.771 1.091 70.788 1.00 17.08 O HETATM 8180 O HOH A 642 -38.970 -11.385 74.442 1.00 14.90 O HETATM 8181 O HOH A 643 -63.219 12.320 95.640 1.00 30.75 O HETATM 8182 O HOH A 645 -33.395 25.372 53.612 1.00 50.91 O HETATM 8183 O HOH A 647 -55.289 1.242 92.864 1.00 29.59 O HETATM 8184 O HOH A 648 -43.601 37.419 77.828 1.00 15.32 O HETATM 8185 O HOH A 651 -57.277 -2.995 88.082 1.00 16.53 O HETATM 8186 O HOH A 653 -43.428 16.316 50.815 1.00 13.03 O HETATM 8187 O HOH A 654 -36.233 33.541 61.675 1.00 21.43 O HETATM 8188 O HOH A 658 -45.692 -16.923 86.058 1.00 28.65 O HETATM 8189 O HOH A 660 -41.393 10.139 80.989 1.00 13.46 O HETATM 8190 O HOH A 661 -55.589 -8.761 70.509 1.00 15.83 O HETATM 8191 O HOH A 663 -52.794 21.601 70.031 1.00 28.60 O HETATM 8192 O HOH A 665 -31.802 35.754 68.810 1.00 20.80 O HETATM 8193 O HOH A 671 -47.061 36.555 78.727 1.00 21.68 O HETATM 8194 O HOH A 672 -29.740 -2.136 66.892 1.00 20.17 O HETATM 8195 O HOH A 673 -38.060 40.114 69.782 1.00 13.26 O HETATM 8196 O HOH A 675 -31.958 29.283 86.416 1.00 16.40 O HETATM 8197 O HOH A 676 -22.496 1.100 81.801 1.00 16.03 O HETATM 8198 O HOH A 677 -41.097 23.630 74.939 1.00 21.90 O HETATM 8199 O HOH A 678 -45.875 0.240 51.904 1.00 20.09 O HETATM 8200 O HOH A 679 -39.765 33.932 64.112 1.00 25.90 O HETATM 8201 O HOH A 681 -31.226 2.884 55.495 1.00 9.29 O HETATM 8202 O HOH A 686 -21.167 7.971 96.255 1.00 22.05 O HETATM 8203 O HOH A 688 -58.803 16.821 49.386 1.00 18.23 O HETATM 8204 O HOH A 689 -31.107 18.547 93.147 1.00 16.18 O HETATM 8205 O HOH A 690 -30.639 31.388 59.291 1.00 10.40 O HETATM 8206 O HOH A 691 -54.389 18.275 53.578 1.00 21.37 O HETATM 8207 O HOH A 694 -17.607 7.951 61.905 1.00 23.29 O HETATM 8208 O HOH A 696 -64.662 18.771 88.663 1.00 36.28 O HETATM 8209 O HOH A 697 -18.621 20.265 57.176 1.00 24.40 O HETATM 8210 O HOH A 698 -18.266 10.142 82.340 1.00 30.69 O HETATM 8211 O HOH A 700 -17.305 16.226 66.374 1.00 18.97 O HETATM 8212 O HOH A 703 -41.152 1.063 96.286 1.00 23.78 O HETATM 8213 O HOH A 705 -62.023 8.139 88.632 1.00 24.25 O HETATM 8214 O HOH A 706 -64.432 10.654 81.566 1.00 20.73 O HETATM 8215 O HOH A 709 -36.522 8.125 52.233 1.00 18.33 O HETATM 8216 O HOH A 710 -24.065 23.054 73.534 1.00 15.54 O HETATM 8217 O HOH A 711 -33.095 12.232 53.894 1.00 17.37 O HETATM 8218 O HOH A 713 -57.507 7.378 111.466 1.00 60.37 O HETATM 8219 O HOH A 714 -59.080 18.525 81.390 1.00 26.98 O HETATM 8220 O HOH A 715 -43.494 -15.634 86.102 1.00 18.72 O HETATM 8221 O HOH A 719 -36.333 36.081 60.573 1.00 20.26 O HETATM 8222 O HOH A 720 -29.899 -5.309 67.037 1.00 16.86 O HETATM 8223 O HOH A 722 -20.342 -1.088 82.631 1.00 29.09 O HETATM 8224 O HOH A 725 -62.858 4.652 98.648 1.00 19.14 O HETATM 8225 O HOH A 727 -53.492 29.421 48.580 1.00 24.55 O HETATM 8226 O HOH A 728 -65.151 9.543 54.230 1.00 35.39 O HETATM 8227 O HOH A 731 -41.198 24.254 43.572 1.00 34.92 O HETATM 8228 O HOH A 732 -18.354 5.797 81.911 1.00 55.85 O HETATM 8229 O HOH A 733 -59.432 0.123 57.959 1.00 18.63 O HETATM 8230 O HOH A 734 -41.967 26.285 90.272 1.00 29.75 O HETATM 8231 O HOH A 738 -31.825 22.950 90.258 1.00 19.67 O HETATM 8232 O HOH A 739 -40.497 37.215 78.378 1.00 31.33 O HETATM 8233 O HOH A 741 -66.464 -6.296 66.583 1.00 20.13 O HETATM 8234 O HOH A 742 -20.877 22.027 78.291 1.00 11.01 O HETATM 8235 O HOH A 743 -54.655 -1.073 98.107 1.00 15.17 O HETATM 8236 O HOH A 746 -21.782 -3.205 91.339 1.00 15.19 O HETATM 8237 O HOH A 748 -43.159 16.316 47.901 1.00 18.09 O HETATM 8238 O HOH A 749 -30.060 22.163 92.774 1.00 19.96 O HETATM 8239 O HOH A 750 -21.252 22.716 73.435 1.00 17.85 O HETATM 8240 O HOH A 751 -42.521 23.658 41.253 1.00 17.88 O HETATM 8241 O HOH A 752 -46.524 25.553 89.660 1.00 21.26 O HETATM 8242 O HOH A 753 -31.217 28.325 69.274 1.00 23.37 O HETATM 8243 O HOH A 754 -25.694 21.222 72.206 1.00 14.58 O HETATM 8244 O HOH A 755 -28.606 21.739 61.278 1.00 17.12 O HETATM 8245 O HOH A 756 -39.296 18.178 81.729 1.00 9.59 O HETATM 8246 O HOH A 757 -32.679 6.566 95.569 1.00 8.67 O HETATM 8247 O HOH A 758 -37.705 5.737 96.314 1.00 19.29 O HETATM 8248 O HOH A 759 -30.373 14.065 100.120 1.00 26.99 O HETATM 8249 O HOH A 760 -32.270 12.170 99.952 1.00 19.61 O HETATM 8250 O HOH A 761 -26.668 9.100 94.250 1.00 28.87 O HETATM 8251 O HOH A 762 -33.060 -2.738 85.477 1.00 14.79 O HETATM 8252 O HOH A 763 -38.183 -3.991 92.726 1.00 11.60 O HETATM 8253 O HOH A 764 -45.311 29.242 83.355 1.00 10.28 O HETATM 8254 O HOH A 765 -37.567 34.099 84.238 1.00 3.00 O HETATM 8255 O HOH A 766 -44.977 35.177 81.162 1.00 15.38 O HETATM 8256 O HOH A 767 -39.454 9.100 58.050 1.00 13.98 O HETATM 8257 O HOH A 768 -53.648 6.903 53.831 1.00 10.60 O HETATM 8258 O HOH A 769 -49.564 28.840 58.835 1.00 29.27 O HETATM 8259 O HOH A 770 -42.030 32.604 63.506 1.00 9.38 O HETATM 8260 O HOH A 771 -42.112 20.008 50.556 1.00 20.57 O HETATM 8261 O HOH A 772 -23.047 27.721 59.540 1.00 14.91 O HETATM 8262 O HOH A 773 -31.740 30.180 57.225 1.00 14.43 O HETATM 8263 O HOH A 774 -33.126 25.875 51.000 1.00 23.48 O HETATM 8264 O HOH A 775 -52.449 22.351 75.380 1.00 26.46 O HETATM 8265 O HOH A 776 -43.565 -9.203 70.258 1.00 17.07 O HETATM 8266 O HOH A 777 -45.281 -7.687 68.072 1.00 15.79 O HETATM 8267 O HOH A 778 -56.234 -11.042 76.841 1.00 11.77 O HETATM 8268 O HOH A 779 -64.833 13.747 58.901 1.00 18.14 O HETATM 8269 O HOH A 780 -59.005 3.056 58.894 1.00 9.33 O HETATM 8270 O HOH A 781 -57.127 8.386 48.862 1.00 23.12 O HETATM 8271 O HOH A 782 -52.064 1.441 49.931 1.00 47.80 O HETATM 8272 O HOH A 783 -44.002 -4.955 55.962 1.00 17.74 O HETATM 8273 O HOH A 784 -42.692 14.983 76.445 1.00 19.46 O HETATM 8274 O HOH A 785 -35.388 -0.177 69.431 1.00 10.70 O HETATM 8275 O HOH A 786 -33.586 3.791 68.795 1.00 18.05 O HETATM 8276 O HOH A 787 -20.690 11.090 81.775 1.00 16.50 O HETATM 8277 O HOH A 788 -29.421 -2.580 85.228 1.00 21.28 O HETATM 8278 O HOH A 789 -28.761 -0.806 80.118 1.00 13.82 O HETATM 8279 O HOH A 836 -44.583 8.095 70.033 1.00 13.25 O HETATM 8280 O HOH A 837 -51.971 18.822 70.804 1.00 15.60 O HETATM 8281 O HOH A 843 -25.352 20.491 64.639 1.00 17.97 O HETATM 8282 O HOH A 846 -33.272 14.110 57.886 1.00 10.50 O HETATM 8283 O HOH A 848 -50.825 -12.184 76.221 1.00 15.22 O HETATM 8284 O HOH A 850 -27.202 4.918 69.904 1.00 8.94 O HETATM 8285 O HOH A 855 -33.195 20.595 54.636 1.00 12.73 O HETATM 8286 O HOH A 856 -53.279 15.245 68.915 1.00 16.20 O HETATM 8287 O HOH A 857 -26.474 17.060 76.143 1.00 7.04 O HETATM 8288 O HOH A 859 -26.113 26.515 78.906 1.00 31.93 O HETATM 8289 O HOH A 862 -35.817 -2.007 71.959 1.00 3.00 O HETATM 8290 O HOH A 864 -42.909 11.050 78.969 1.00 14.95 O HETATM 8291 O HOH A 865 -63.335 20.425 61.566 1.00 20.75 O HETATM 8292 O HOH A 866 -44.201 9.941 81.640 1.00 19.66 O HETATM 8293 O HOH A 868 -26.529 27.737 82.340 1.00 6.88 O HETATM 8294 O HOH A 869 -30.798 0.455 82.203 1.00 15.91 O HETATM 8295 O HOH A 874 -53.963 -9.143 66.697 1.00 42.81 O HETATM 8296 O HOH A 875 -42.602 33.942 75.264 1.00 27.83 O HETATM 8297 O HOH A 877 -50.058 21.493 44.327 1.00 28.87 O HETATM 8298 O HOH A 878 -31.040 -0.543 85.001 1.00 3.18 O HETATM 8299 O HOH A 880 -29.602 24.424 60.264 1.00 14.14 O HETATM 8300 O HOH A 882 -23.129 19.365 72.196 1.00 14.68 O HETATM 8301 O HOH A 883 -22.314 17.390 57.817 1.00 16.06 O HETATM 8302 O HOH A 885 -52.341 26.382 58.033 1.00 24.27 O HETATM 8303 O HOH A 888 -30.696 -3.398 77.202 1.00 23.11 O HETATM 8304 O HOH A 889 -39.358 15.944 80.256 1.00 25.12 O HETATM 8305 O HOH A 890 -44.534 8.309 94.503 1.00 7.93 O HETATM 8306 O HOH A 892 -42.158 -13.551 77.649 1.00 21.64 O HETATM 8307 O HOH A 893 -30.749 13.329 58.553 1.00 14.08 O HETATM 8308 O HOH A 894 -33.491 31.105 69.547 1.00 14.97 O HETATM 8309 O HOH A 896 -40.958 36.255 74.571 1.00 13.84 O HETATM 8310 O HOH A 897 -62.269 13.670 64.514 1.00 24.67 O HETATM 8311 O HOH A 899 -49.843 -9.475 66.103 1.00 10.44 O HETATM 8312 O HOH A 901 -38.248 32.340 62.655 1.00 10.03 O HETATM 8313 O HOH A 903 -33.737 6.727 69.629 1.00 20.59 O HETATM 8314 O HOH A 909 -29.190 27.728 82.962 1.00 27.19 O HETATM 8315 O HOH A 911 -56.552 18.211 72.983 1.00 18.22 O HETATM 8316 O HOH A 916 -22.977 22.629 70.443 1.00 17.87 O HETATM 8317 O HOH A 920 -46.303 13.449 79.581 1.00 7.54 O HETATM 8318 O HOH A 922 -19.733 18.721 77.657 1.00 16.18 O HETATM 8319 O HOH A 923 -32.121 -2.533 65.672 1.00 16.69 O HETATM 8320 O HOH A 924 -31.101 30.004 71.430 1.00 21.23 O HETATM 8321 O HOH A 928 -54.197 13.755 54.343 1.00 26.28 O HETATM 8322 O HOH A 930 -29.577 9.004 63.877 1.00 13.69 O HETATM 8323 O HOH A 931 -45.618 8.975 49.452 1.00 20.79 O HETATM 8324 O HOH A 933 -54.533 -11.674 67.296 1.00 33.80 O HETATM 8325 O HOH A 934 -32.228 24.662 48.832 1.00 23.43 O HETATM 8326 O HOH A 935 -55.000 21.748 57.193 1.00 26.29 O HETATM 8327 O HOH A 936 -39.496 -2.809 76.690 1.00 7.44 O HETATM 8328 O HOH A 937 -32.578 -4.049 63.519 1.00 21.04 O HETATM 8329 O HOH A 940 -23.398 14.846 80.665 1.00 13.44 O HETATM 8330 O HOH A 941 -53.702 19.405 72.954 1.00 13.22 O HETATM 8331 O HOH A 942 -55.073 22.708 82.801 1.00 12.55 O HETATM 8332 O HOH A 945 -62.092 15.792 99.964 1.00 39.38 O HETATM 8333 O HOH A 948 -53.859 22.017 46.556 1.00 34.99 O HETATM 8334 O HOH A 950 -49.278 -2.300 48.665 1.00 29.36 O HETATM 8335 O HOH A 956 -34.848 -0.879 54.493 1.00 20.33 O HETATM 8336 O HOH A 957 -53.105 8.860 100.859 1.00 17.05 O HETATM 8337 O HOH A 959 -63.613 13.697 55.677 1.00 16.03 O HETATM 8338 O HOH A 961 -27.950 15.596 53.241 1.00 25.21 O HETATM 8339 O HOH A 962 -42.957 3.393 75.286 1.00 22.63 O HETATM 8340 O HOH A 964 -38.359 8.088 109.437 1.00 34.22 O HETATM 8341 O HOH A 969 -39.518 -6.374 85.410 1.00 22.04 O HETATM 8342 O HOH A 971 -24.241 9.788 60.570 1.00 14.26 O HETATM 8343 O HOH A 972 -18.853 9.981 74.419 1.00 30.03 O HETATM 8344 O HOH A 974 -53.083 10.129 65.078 1.00 6.17 O HETATM 8345 O HOH A 978 -57.604 -6.038 58.098 1.00 28.17 O HETATM 8346 O HOH A 979 -43.960 13.423 78.304 1.00 26.37 O HETATM 8347 O HOH A 980 -34.559 26.527 71.082 1.00 25.77 O HETATM 8348 O HOH A 981 -58.626 7.546 75.413 1.00 9.84 O HETATM 8349 O HOH A 982 -49.929 -6.045 60.106 1.00 10.42 O HETATM 8350 O HOH A 983 -40.088 4.036 52.636 1.00 20.73 O HETATM 8351 O HOH A 985 -49.499 -0.458 95.837 1.00 32.16 O HETATM 8352 O HOH A 986 -60.236 17.978 71.495 1.00 21.14 O HETATM 8353 O HOH A 987 -59.506 1.815 83.488 1.00 14.08 O HETATM 8354 O HOH A 988 -18.541 19.458 63.092 1.00 40.95 O HETATM 8355 O HOH A 989 -43.944 16.050 79.661 1.00 11.50 O HETATM 8356 O HOH A 990 -24.190 17.801 54.924 1.00 23.35 O HETATM 8357 O HOH A 993 -63.210 12.067 68.817 1.00 31.79 O HETATM 8358 O HOH A 997 -40.519 17.653 62.882 1.00 25.01 O HETATM 8359 O HOH A 998 -48.726 2.546 71.675 1.00 8.21 O HETATM 8360 O HOH A1002 -35.149 14.547 59.774 1.00 11.80 O HETATM 8361 O HOH A1003 -33.138 33.372 62.051 1.00 33.82 O HETATM 8362 O HOH A1005 -21.325 14.929 57.111 1.00 30.02 O HETATM 8363 O HOH A1006 -42.481 -11.943 79.657 1.00 5.33 O HETATM 8364 O HOH A1007 -20.904 3.523 70.738 1.00 10.14 O HETATM 8365 O HOH A1008 -51.421 5.077 59.612 1.00 13.81 O HETATM 8366 O HOH A1016 -45.874 10.270 70.998 1.00 14.79 O HETATM 8367 O HOH A1018 -30.768 19.758 60.992 1.00 19.07 O HETATM 8368 O HOH A1019 -26.042 21.519 62.207 1.00 11.72 O HETATM 8369 O HOH A1021 -55.909 16.820 101.685 1.00 37.48 O HETATM 8370 O HOH A1023 -35.734 22.069 68.241 1.00 14.97 O HETATM 8371 O HOH A1024 -46.843 6.237 75.519 1.00 13.71 O HETATM 8372 O HOH A1025 -47.957 -4.985 62.957 1.00 42.08 O HETATM 8373 O HOH A1026 -36.670 4.742 82.008 1.00 28.85 O HETATM 8374 O HOH A1028 -45.191 17.793 77.699 1.00 22.19 O HETATM 8375 O HOH A1033 -33.165 -6.537 69.225 1.00 36.15 O HETATM 8376 O HOH A1035 -49.266 30.547 48.551 1.00 25.18 O HETATM 8377 O HOH A1037 -30.594 12.601 55.876 1.00 24.41 O HETATM 8378 O HOH A1038 -54.003 3.293 99.841 1.00 32.56 O HETATM 8379 O HOH A1039 -45.022 -5.900 63.623 1.00 12.22 O HETATM 8380 O HOH A1041 -21.515 9.464 74.391 1.00 19.91 O HETATM 8381 O HOH A1043 -41.905 7.444 68.501 1.00 8.13 O HETATM 8382 O HOH A1044 -61.977 14.114 70.850 1.00 14.23 O HETATM 8383 O HOH A1048 -62.958 20.175 64.456 1.00 23.47 O HETATM 8384 O HOH A1051 -54.366 -11.931 74.032 1.00 14.12 O HETATM 8385 O HOH A1052 -52.045 30.138 57.001 1.00 31.22 O HETATM 8386 O HOH A1054 -52.210 21.525 100.752 1.00 38.02 O HETATM 8387 O HOH A1055 -20.751 13.286 74.556 1.00 24.08 O HETATM 8388 O HOH A1056 -20.884 19.106 64.555 1.00 22.65 O HETATM 8389 O HOH A1058 -55.625 19.493 82.378 1.00 11.83 O HETATM 8390 O HOH A1060 -38.892 31.526 83.838 1.00 19.67 O HETATM 8391 O HOH A1063 -45.340 27.810 88.959 1.00 19.50 O HETATM 8392 O HOH A1066 -38.334 3.833 100.430 1.00 32.47 O HETATM 8393 O HOH A1068 -59.713 15.346 71.322 1.00 23.20 O HETATM 8394 O HOH A1071 -35.502 4.683 61.143 1.00 8.41 O HETATM 8395 O HOH A1073 -50.593 12.390 75.237 1.00 14.90 O HETATM 8396 O HOH A1075 -16.022 6.893 63.870 1.00 28.46 O HETATM 8397 O HOH A1080 -45.735 3.535 76.489 1.00 10.49 O HETATM 8398 O HOH A1081 -33.062 28.393 65.487 1.00 15.99 O HETATM 8399 O HOH A1082 -18.677 23.946 64.323 1.00 19.40 O HETATM 8400 O HOH A1083 -52.503 19.894 45.678 1.00 26.15 O HETATM 8401 O HOH A1084 -43.026 25.921 74.924 1.00 37.88 O HETATM 8402 O HOH A1085 -32.723 9.556 68.161 1.00 25.20 O HETATM 8403 O HOH A1086 -26.001 13.811 52.486 1.00 21.40 O HETATM 8404 O HOH A1089 -32.118 3.221 75.508 1.00 7.43 O HETATM 8405 O HOH A1090 -50.923 12.425 72.371 1.00 13.41 O HETATM 8406 O HOH A1091 -43.025 21.371 74.706 1.00 22.93 O HETATM 8407 O HOH A1092 -48.252 18.641 71.758 1.00 10.03 O HETATM 8408 O HOH A1093 -21.393 17.475 85.401 1.00 18.73 O HETATM 8409 O HOH A1094 -24.021 26.240 84.823 1.00 8.29 O HETATM 8410 O HOH A1095 -34.065 -0.680 94.767 1.00 24.45 O HETATM 8411 O HOH A1096 -59.515 17.535 95.958 1.00 13.96 O HETATM 8412 O HOH A1097 -31.898 31.831 54.543 1.00 20.07 O HETATM 8413 O HOH A1098 -58.143 -6.379 66.680 1.00 26.12 O HETATM 8414 O HOH A1099 -44.944 5.769 58.765 1.00 11.52 O HETATM 8415 O HOH A1100 -49.959 16.874 68.739 1.00 20.96 O HETATM 8416 O HOH A1101 -22.059 11.664 72.922 1.00 22.94 O HETATM 8417 O HOH A1102 -18.000 8.384 96.230 1.00 29.75 O HETATM 8418 O HOH A1103 -44.329 -3.495 62.855 1.00 15.51 O HETATM 8419 O HOH A1117 -16.913 10.709 95.226 1.00 20.60 O HETATM 8420 O HOH A1120 -20.869 12.807 58.703 1.00 23.33 O HETATM 8421 O HOH A1122 -32.725 11.728 66.204 1.00 11.04 O HETATM 8422 O HOH A1123 -24.250 22.297 84.974 1.00 15.06 O HETATM 8423 O HOH A1125 -40.932 -8.007 71.888 1.00 15.73 O HETATM 8424 O HOH A1126 -43.011 4.344 60.441 1.00 22.40 O HETATM 8425 O HOH A1127 -44.340 3.517 62.532 1.00 14.19 O HETATM 8426 O HOH A1128 -38.171 23.901 86.834 1.00 9.33 O HETATM 8427 O HOH A1131 -30.931 -4.984 84.211 1.00 11.56 O HETATM 8428 O HOH A1133 -53.240 -7.945 85.555 1.00 26.86 O HETATM 8429 O HOH A1135 -24.382 24.450 86.709 1.00 23.44 O HETATM 8430 O HOH A1137 -51.565 23.490 45.564 1.00 17.76 O HETATM 8431 O HOH A1138 -30.732 -4.079 81.482 1.00 17.82 O HETATM 8432 O HOH A1139 -22.292 3.220 65.598 1.00 21.15 O HETATM 8433 O HOH A1141 -21.623 21.735 84.695 1.00 16.63 O HETATM 8434 O HOH A1143 -58.622 20.907 80.417 1.00 21.92 O HETATM 8435 O HOH A1144 -32.213 -4.960 79.073 1.00 15.01 O HETATM 8436 O HOH A1145 -51.059 30.428 87.172 1.00 19.06 O HETATM 8437 O HOH A1146 -39.427 29.221 46.886 1.00 14.12 O HETATM 8438 O HOH B 555 -40.821 -6.339 94.218 1.00 28.75 O HETATM 8439 O HOH B 556 -52.500 -25.513 154.017 1.00 20.31 O HETATM 8440 O HOH B 558 -39.703 -33.592 126.779 1.00 8.41 O HETATM 8441 O HOH B 559 -55.057 -15.589 100.863 1.00 28.15 O HETATM 8442 O HOH B 561 -28.347 -27.922 145.414 1.00 30.04 O HETATM 8443 O HOH B 563 -59.276 4.044 119.149 1.00 8.32 O HETATM 8444 O HOH B 564 -38.315 -29.796 152.439 1.00 16.02 O HETATM 8445 O HOH B 566 -63.771 -6.988 129.341 1.00 23.52 O HETATM 8446 O HOH B 568 -41.322 -24.862 143.744 1.00 17.72 O HETATM 8447 O HOH B 571 -60.868 -9.428 131.521 1.00 8.02 O HETATM 8448 O HOH B 573 -18.226 -6.244 141.196 1.00 15.32 O HETATM 8449 O HOH B 574 -52.624 17.261 129.034 1.00 11.90 O HETATM 8450 O HOH B 575 -57.367 -13.727 120.341 1.00 11.63 O HETATM 8451 O HOH B 576 -58.577 4.467 109.742 1.00 23.83 O HETATM 8452 O HOH B 578 -36.654 -29.773 140.972 1.00 12.06 O HETATM 8453 O HOH B 583 -47.679 -28.859 154.003 1.00 17.92 O HETATM 8454 O HOH B 586 -22.834 2.021 127.380 1.00 30.44 O HETATM 8455 O HOH B 587 -53.353 -3.423 101.871 1.00 10.57 O HETATM 8456 O HOH B 589 -43.874 -6.553 123.751 1.00 12.42 O HETATM 8457 O HOH B 590 -48.698 5.610 106.734 1.00 16.23 O HETATM 8458 O HOH B 591 -23.014 -9.168 130.573 1.00 14.50 O HETATM 8459 O HOH B 592 -40.307 -32.429 145.573 1.00 25.35 O HETATM 8460 O HOH B 593 -34.339 -11.476 107.449 1.00 44.44 O HETATM 8461 O HOH B 594 -52.900 -31.987 130.244 1.00 21.54 O HETATM 8462 O HOH B 596 -51.641 -2.156 103.711 1.00 17.85 O HETATM 8463 O HOH B 599 -62.408 -2.050 114.679 1.00 15.24 O HETATM 8464 O HOH B 600 -56.139 -16.302 155.862 1.00 19.39 O HETATM 8465 O HOH B 601 -44.286 -31.916 128.032 1.00 13.78 O HETATM 8466 O HOH B 602 -54.275 -24.469 145.342 1.00 23.70 O HETATM 8467 O HOH B 606 -28.489 -12.707 149.687 1.00 15.66 O HETATM 8468 O HOH B 607 -45.559 14.362 133.721 1.00 21.17 O HETATM 8469 O HOH B 610 -54.708 -18.660 132.883 1.00 13.66 O HETATM 8470 O HOH B 613 -26.197 -19.879 117.726 1.00 13.22 O HETATM 8471 O HOH B 615 -55.682 -1.061 100.735 1.00 20.34 O HETATM 8472 O HOH B 617 -45.490 -21.438 127.992 1.00 22.11 O HETATM 8473 O HOH B 618 -58.674 -25.620 138.209 1.00 24.82 O HETATM 8474 O HOH B 620 -59.802 -5.687 151.485 1.00 17.15 O HETATM 8475 O HOH B 621 -51.421 -7.263 127.528 1.00 12.96 O HETATM 8476 O HOH B 625 -57.012 4.860 111.941 1.00 43.67 O HETATM 8477 O HOH B 626 -52.928 0.300 101.456 1.00 12.10 O HETATM 8478 O HOH B 627 -40.267 -32.312 142.716 1.00 14.28 O HETATM 8479 O HOH B 628 -24.973 -7.246 142.257 1.00 13.91 O HETATM 8480 O HOH B 629 -42.658 -10.886 95.230 1.00 29.55 O HETATM 8481 O HOH B 633 -35.642 -25.001 137.622 1.00 13.89 O HETATM 8482 O HOH B 636 -43.862 2.533 105.267 1.00 25.18 O HETATM 8483 O HOH B 640 -27.701 -7.379 107.841 1.00 29.75 O HETATM 8484 O HOH B 641 -56.683 -27.592 138.722 1.00 29.66 O HETATM 8485 O HOH B 644 -41.942 1.801 143.877 1.00 16.40 O HETATM 8486 O HOH B 646 -17.644 -8.882 107.421 1.00 19.03 O HETATM 8487 O HOH B 649 -57.001 -15.906 145.592 1.00 14.40 O HETATM 8488 O HOH B 650 -54.349 -21.719 152.033 1.00 20.92 O HETATM 8489 O HOH B 652 -40.706 -11.802 123.236 1.00 11.44 O HETATM 8490 O HOH B 655 -38.680 9.867 140.763 1.00 21.24 O HETATM 8491 O HOH B 656 -57.045 8.900 114.586 1.00 19.53 O HETATM 8492 O HOH B 657 -49.889 -34.131 124.518 1.00 18.92 O HETATM 8493 O HOH B 659 -45.019 -8.689 124.655 1.00 18.38 O HETATM 8494 O HOH B 662 -48.749 -18.095 158.569 1.00 19.85 O HETATM 8495 O HOH B 664 -54.471 14.234 132.093 1.00 21.27 O HETATM 8496 O HOH B 666 -58.809 -3.135 97.821 1.00 24.63 O HETATM 8497 O HOH B 667 -57.092 12.184 135.862 1.00 23.61 O HETATM 8498 O HOH B 668 -29.547 8.958 130.207 1.00 21.38 O HETATM 8499 O HOH B 669 -50.847 -20.321 158.972 1.00 29.68 O HETATM 8500 O HOH B 670 -49.413 8.550 109.636 1.00 34.30 O HETATM 8501 O HOH B 674 -53.722 -15.632 103.260 1.00 12.65 O HETATM 8502 O HOH B 680 -49.069 -30.963 137.723 1.00 19.03 O HETATM 8503 O HOH B 682 -51.355 -11.513 135.155 1.00 24.40 O HETATM 8504 O HOH B 683 -17.954 -9.812 141.482 1.00 29.50 O HETATM 8505 O HOH B 684 -49.163 -31.472 152.903 1.00 20.08 O HETATM 8506 O HOH B 685 -39.346 -29.648 141.010 1.00 12.37 O HETATM 8507 O HOH B 687 -58.562 -22.129 127.159 1.00 24.62 O HETATM 8508 O HOH B 692 -21.840 1.760 140.092 1.00 19.76 O HETATM 8509 O HOH B 693 -29.726 -24.145 126.996 1.00 21.42 O HETATM 8510 O HOH B 695 -23.091 -23.485 147.191 1.00 29.88 O HETATM 8511 O HOH B 699 -21.508 -5.840 106.768 1.00 17.29 O HETATM 8512 O HOH B 701 -16.686 -5.317 139.061 1.00 26.06 O HETATM 8513 O HOH B 702 -41.357 2.522 150.295 1.00 25.07 O HETATM 8514 O HOH B 704 -33.523 -19.371 112.514 1.00 19.18 O HETATM 8515 O HOH B 707 -42.387 -33.474 126.452 1.00 17.09 O HETATM 8516 O HOH B 708 -55.359 -13.815 129.842 1.00 18.49 O HETATM 8517 O HOH B 712 -60.841 9.873 129.997 1.00 28.42 O HETATM 8518 O HOH B 716 -60.969 -7.683 153.007 1.00 26.58 O HETATM 8519 O HOH B 717 -34.599 -28.022 141.035 1.00 28.42 O HETATM 8520 O HOH B 718 -23.612 -19.638 118.193 1.00 13.28 O HETATM 8521 O HOH B 721 -65.638 -11.535 135.875 1.00 27.74 O HETATM 8522 O HOH B 723 -18.693 -2.945 123.041 1.00 31.25 O HETATM 8523 O HOH B 724 -61.157 -13.162 126.530 1.00 30.86 O HETATM 8524 O HOH B 726 -48.581 7.250 154.044 1.00 29.18 O HETATM 8525 O HOH B 729 -50.659 6.465 152.654 1.00 25.61 O HETATM 8526 O HOH B 730 -58.261 -20.108 114.484 1.00 37.06 O HETATM 8527 O HOH B 735 -28.620 -26.040 140.035 1.00 20.25 O HETATM 8528 O HOH B 736 -37.302 -12.003 102.285 1.00 25.26 O HETATM 8529 O HOH B 737 -59.751 0.505 106.563 1.00 23.04 O HETATM 8530 O HOH B 740 -39.541 -34.806 135.435 1.00 15.58 O HETATM 8531 O HOH B 744 -35.197 -13.441 101.614 1.00 27.84 O HETATM 8532 O HOH B 745 -51.351 -16.424 158.095 1.00 8.44 O HETATM 8533 O HOH B 747 -44.502 -14.798 154.641 1.00 28.69 O HETATM 8534 O HOH B 790 -42.269 -18.855 108.418 1.00 25.99 O HETATM 8535 O HOH B 791 -40.901 -14.103 121.350 1.00 12.90 O HETATM 8536 O HOH B 792 -41.683 -27.218 118.883 1.00 10.36 O HETATM 8537 O HOH B 793 -35.803 -26.474 125.300 1.00 9.17 O HETATM 8538 O HOH B 794 -46.605 -23.735 121.692 1.00 14.11 O HETATM 8539 O HOH B 795 -31.862 -24.584 119.809 1.00 13.27 O HETATM 8540 O HOH B 796 -33.873 -5.623 134.641 1.00 12.07 O HETATM 8541 O HOH B 797 -27.268 -17.776 137.922 1.00 8.99 O HETATM 8542 O HOH B 798 -24.994 -20.023 132.271 1.00 17.14 O HETATM 8543 O HOH B 799 -23.289 -16.922 137.576 1.00 12.41 O HETATM 8544 O HOH B 800 -22.510 -7.223 128.443 1.00 13.28 O HETATM 8545 O HOH B 801 -19.049 -9.708 129.642 1.00 16.83 O HETATM 8546 O HOH B 802 -22.208 -10.960 128.587 1.00 12.81 O HETATM 8547 O HOH B 803 -32.698 -19.625 115.118 1.00 8.12 O HETATM 8548 O HOH B 804 -57.089 -10.220 101.458 1.00 16.13 O HETATM 8549 O HOH B 805 -45.043 -5.262 121.147 1.00 10.29 O HETATM 8550 O HOH B 806 -36.434 -0.976 121.027 1.00 16.61 O HETATM 8551 O HOH B 807 -40.792 -2.304 103.546 1.00 29.67 O HETATM 8552 O HOH B 808 -32.902 -3.213 107.495 1.00 10.07 O HETATM 8553 O HOH B 809 -31.874 7.898 112.930 1.00 17.72 O HETATM 8554 O HOH B 810 -31.057 4.193 110.446 1.00 10.30 O HETATM 8555 O HOH B 811 -56.700 -16.962 119.833 1.00 16.95 O HETATM 8556 O HOH B 812 -54.431 -9.595 133.907 1.00 4.15 O HETATM 8557 O HOH B 813 -58.121 -12.381 129.829 1.00 14.09 O HETATM 8558 O HOH B 814 -65.057 -13.955 141.329 1.00 11.56 O HETATM 8559 O HOH B 815 -64.342 -13.725 138.714 1.00 9.78 O HETATM 8560 O HOH B 816 -46.505 -4.209 153.305 1.00 21.46 O HETATM 8561 O HOH B 817 -51.539 -0.091 142.951 1.00 12.84 O HETATM 8562 O HOH B 818 -59.155 5.856 144.696 1.00 13.73 O HETATM 8563 O HOH B 819 -54.972 11.978 145.985 1.00 16.49 O HETATM 8564 O HOH B 820 -45.414 4.309 151.380 1.00 14.38 O HETATM 8565 O HOH B 821 -43.231 8.241 140.404 1.00 23.30 O HETATM 8566 O HOH B 822 -47.164 9.940 139.475 1.00 5.09 O HETATM 8567 O HOH B 823 -44.538 10.348 139.491 1.00 9.99 O HETATM 8568 O HOH B 824 -46.864 -5.282 132.241 1.00 10.90 O HETATM 8569 O HOH B 825 -34.187 -3.371 133.135 1.00 4.46 O HETATM 8570 O HOH B 826 -32.497 0.115 127.367 1.00 10.98 O HETATM 8571 O HOH B 827 -45.737 1.302 126.524 1.00 14.15 O HETATM 8572 O HOH B 828 -43.271 1.055 127.556 1.00 7.37 O HETATM 8573 O HOH B 829 -31.391 -9.197 146.882 1.00 16.69 O HETATM 8574 O HOH B 830 -31.746 -10.047 144.336 1.00 4.28 O HETATM 8575 O HOH B 831 -30.461 6.861 125.728 1.00 11.92 O HETATM 8576 O HOH B 832 -34.367 4.027 148.626 1.00 17.27 O HETATM 8577 O HOH B 833 -48.670 14.650 136.255 1.00 12.20 O HETATM 8578 O HOH B 834 -52.850 14.401 136.458 1.00 20.95 O HETATM 8579 O HOH B 835 -36.788 -9.771 103.755 1.00 15.17 O HETATM 8580 O HOH B 838 -45.864 -29.565 127.501 1.00 13.50 O HETATM 8581 O HOH B 839 -50.445 -31.557 124.076 1.00 17.36 O HETATM 8582 O HOH B 840 -51.486 -12.069 132.615 1.00 14.71 O HETATM 8583 O HOH B 841 -61.472 -11.954 131.464 1.00 8.99 O HETATM 8584 O HOH B 842 -27.937 -14.188 126.424 1.00 10.22 O HETATM 8585 O HOH B 844 -35.655 5.672 130.596 1.00 8.36 O HETATM 8586 O HOH B 845 -27.629 -2.248 132.834 1.00 8.60 O HETATM 8587 O HOH B 847 -45.023 -3.104 133.329 1.00 16.18 O HETATM 8588 O HOH B 849 -30.702 3.795 118.002 1.00 3.00 O HETATM 8589 O HOH B 851 -45.328 -11.674 122.741 1.00 8.79 O HETATM 8590 O HOH B 852 -21.649 -16.855 125.515 1.00 19.12 O HETATM 8591 O HOH B 853 -29.370 6.043 117.377 1.00 36.14 O HETATM 8592 O HOH B 854 -42.481 -2.953 134.230 1.00 13.28 O HETATM 8593 O HOH B 858 -36.074 12.831 120.485 1.00 7.80 O HETATM 8594 O HOH B 860 -45.062 -3.815 108.233 1.00 4.52 O HETATM 8595 O HOH B 861 -58.992 -1.750 127.615 1.00 11.58 O HETATM 8596 O HOH B 863 -54.984 16.836 125.559 1.00 23.11 O HETATM 8597 O HOH B 867 -41.281 -28.127 139.790 1.00 8.42 O HETATM 8598 O HOH B 870 -40.426 -5.326 144.626 1.00 18.72 O HETATM 8599 O HOH B 871 -47.025 -1.268 127.328 1.00 8.93 O HETATM 8600 O HOH B 872 -40.473 -20.002 115.906 1.00 9.96 O HETATM 8601 O HOH B 873 -47.351 -8.562 123.279 1.00 13.92 O HETATM 8602 O HOH B 876 -26.838 -18.443 112.284 1.00 34.92 O HETATM 8603 O HOH B 879 -31.821 -21.319 142.394 1.00 17.10 O HETATM 8604 O HOH B 881 -52.271 15.961 124.914 1.00 17.88 O HETATM 8605 O HOH B 884 -40.889 15.967 123.119 1.00 10.22 O HETATM 8606 O HOH B 886 -62.655 -3.136 133.178 1.00 23.19 O HETATM 8607 O HOH B 887 -30.479 2.379 120.920 1.00 8.86 O HETATM 8608 O HOH B 891 -33.962 -0.689 134.132 1.00 26.86 O HETATM 8609 O HOH B 895 -47.810 -24.362 119.424 1.00 11.96 O HETATM 8610 O HOH B 898 -48.339 2.305 130.760 1.00 7.29 O HETATM 8611 O HOH B 900 -44.973 -28.105 139.194 1.00 14.92 O HETATM 8612 O HOH B 902 -51.013 12.011 138.982 1.00 23.20 O HETATM 8613 O HOH B 904 -20.957 -1.184 132.024 1.00 16.88 O HETATM 8614 O HOH B 905 -31.912 -24.906 128.232 1.00 14.17 O HETATM 8615 O HOH B 906 -49.106 11.176 142.806 1.00 11.20 O HETATM 8616 O HOH B 907 -44.453 -4.192 98.247 1.00 21.54 O HETATM 8617 O HOH B 908 -51.820 -7.514 130.279 1.00 14.03 O HETATM 8618 O HOH B 910 -35.156 -17.142 148.691 1.00 18.03 O HETATM 8619 O HOH B 912 -23.025 -15.087 117.445 1.00 16.43 O HETATM 8620 O HOH B 913 -32.398 6.169 117.293 1.00 14.91 O HETATM 8621 O HOH B 914 -38.935 6.871 126.026 1.00 10.20 O HETATM 8622 O HOH B 915 -47.709 16.122 120.406 1.00 16.84 O HETATM 8623 O HOH B 917 -40.526 14.730 117.363 1.00 17.43 O HETATM 8624 O HOH B 918 -30.585 -18.814 141.550 1.00 23.57 O HETATM 8625 O HOH B 919 -31.550 8.304 123.700 1.00 17.43 O HETATM 8626 O HOH B 921 -58.903 2.846 143.794 1.00 17.55 O HETATM 8627 O HOH B 925 -26.459 -23.926 118.014 1.00 18.19 O HETATM 8628 O HOH B 926 -37.714 -18.183 134.362 1.00 6.67 O HETATM 8629 O HOH B 927 -44.071 12.294 134.684 1.00 19.51 O HETATM 8630 O HOH B 929 -39.835 12.114 131.825 1.00 17.42 O HETATM 8631 O HOH B 932 -55.325 -8.262 148.598 1.00 17.84 O HETATM 8632 O HOH B 938 -34.643 -26.807 145.469 1.00 14.52 O HETATM 8633 O HOH B 939 -44.981 -16.761 127.877 1.00 17.00 O HETATM 8634 O HOH B 943 -43.976 21.255 116.612 1.00 17.98 O HETATM 8635 O HOH B 944 -46.715 -12.805 124.854 1.00 8.99 O HETATM 8636 O HOH B 946 -33.596 -26.745 131.006 1.00 19.52 O HETATM 8637 O HOH B 947 -45.260 -1.124 143.854 1.00 25.48 O HETATM 8638 O HOH B 949 -28.542 3.696 122.449 1.00 11.79 O HETATM 8639 O HOH B 951 -48.542 -20.406 112.927 1.00 15.02 O HETATM 8640 O HOH B 952 -53.895 -4.807 137.769 1.00 11.34 O HETATM 8641 O HOH B 953 -63.125 -7.687 138.015 1.00 9.91 O HETATM 8642 O HOH B 954 -43.121 -0.293 142.394 1.00 10.61 O HETATM 8643 O HOH B 955 -52.364 -24.133 142.675 1.00 29.76 O HETATM 8644 O HOH B 958 -31.686 7.271 139.256 1.00 15.44 O HETATM 8645 O HOH B 960 -44.309 -17.618 99.083 1.00 21.37 O HETATM 8646 O HOH B 963 -33.611 -8.409 136.690 1.00 8.09 O HETATM 8647 O HOH B 965 -35.810 -1.149 141.676 1.00 10.91 O HETATM 8648 O HOH B 966 -63.116 2.842 136.783 1.00 23.76 O HETATM 8649 O HOH B 967 -55.644 -23.324 112.511 1.00 47.64 O HETATM 8650 O HOH B 968 -29.869 8.286 118.897 1.00 19.41 O HETATM 8651 O HOH B 970 -44.704 -29.358 115.087 1.00 30.60 O HETATM 8652 O HOH B 973 -33.571 3.931 108.179 1.00 31.84 O HETATM 8653 O HOH B 975 -28.247 -18.388 140.252 1.00 11.64 O HETATM 8654 O HOH B 976 -30.095 7.437 121.665 1.00 15.51 O HETATM 8655 O HOH B 977 -24.071 -14.815 145.211 1.00 22.80 O HETATM 8656 O HOH B 984 -63.337 -2.488 110.088 1.00 16.78 O HETATM 8657 O HOH B 991 -35.172 4.067 133.349 1.00 21.18 O HETATM 8658 O HOH B 992 -36.451 -10.990 142.982 1.00 10.26 O HETATM 8659 O HOH B 994 -61.029 -11.422 106.870 1.00 13.01 O HETATM 8660 O HOH B 995 -41.219 -16.240 122.923 1.00 18.39 O HETATM 8661 O HOH B 996 -26.239 -20.550 129.267 1.00 15.48 O HETATM 8662 O HOH B 999 -22.469 1.222 129.941 1.00 30.96 O HETATM 8663 O HOH B1000 -61.304 10.540 138.663 1.00 36.25 O HETATM 8664 O HOH B1001 -54.480 -15.887 132.835 1.00 16.88 O HETATM 8665 O HOH B1004 -25.677 -25.419 143.402 1.00 11.37 O HETATM 8666 O HOH B1009 -65.109 -3.571 121.990 1.00 46.76 O HETATM 8667 O HOH B1010 -34.748 -10.660 144.929 1.00 9.14 O HETATM 8668 O HOH B1011 -21.996 -18.504 127.657 1.00 33.29 O HETATM 8669 O HOH B1012 -34.417 -25.472 133.127 1.00 20.51 O HETATM 8670 O HOH B1013 -30.291 -6.051 139.043 1.00 7.05 O HETATM 8671 O HOH B1014 -41.869 -13.546 139.865 1.00 9.51 O HETATM 8672 O HOH B1015 -25.010 -16.852 130.270 1.00 8.03 O HETATM 8673 O HOH B1017 -35.615 -7.834 101.974 1.00 25.95 O HETATM 8674 O HOH B1020 -35.408 -21.783 149.189 1.00 19.98 O HETATM 8675 O HOH B1022 -41.736 -21.648 111.033 1.00 22.14 O HETATM 8676 O HOH B1027 -38.775 10.378 117.197 1.00 23.10 O HETATM 8677 O HOH B1029 -48.203 -23.119 113.478 1.00 14.80 O HETATM 8678 O HOH B1030 -52.219 12.998 116.950 1.00 11.67 O HETATM 8679 O HOH B1031 -44.717 -15.013 94.139 1.00 18.53 O HETATM 8680 O HOH B1032 -46.319 13.714 137.210 1.00 22.94 O HETATM 8681 O HOH B1034 -50.579 -5.135 131.742 1.00 9.79 O HETATM 8682 O HOH B1036 -36.864 -27.449 133.047 1.00 8.39 O HETATM 8683 O HOH B1040 -35.213 -28.846 134.682 1.00 22.73 O HETATM 8684 O HOH B1042 -56.635 -24.060 154.203 1.00 24.15 O HETATM 8685 O HOH B1045 -22.809 -19.902 124.485 1.00 26.87 O HETATM 8686 O HOH B1046 -32.561 -16.463 141.803 1.00 10.62 O HETATM 8687 O HOH B1047 -63.961 -8.968 108.734 1.00 28.44 O HETATM 8688 O HOH B1049 -52.348 5.155 100.844 1.00 33.02 O HETATM 8689 O HOH B1050 -37.888 -1.555 106.625 1.00 16.99 O HETATM 8690 O HOH B1053 -53.711 -32.091 149.484 1.00 27.67 O HETATM 8691 O HOH B1057 -45.879 -24.042 115.296 1.00 17.63 O HETATM 8692 O HOH B1059 -32.312 -15.165 109.790 1.00 14.67 O HETATM 8693 O HOH B1061 -46.061 -1.497 99.865 1.00 15.27 O HETATM 8694 O HOH B1062 -58.047 -18.353 137.433 1.00 37.66 O HETATM 8695 O HOH B1064 -27.588 -18.635 130.613 1.00 13.84 O HETATM 8696 O HOH B1065 -54.571 -17.450 128.026 1.00 25.54 O HETATM 8697 O HOH B1067 -28.656 -23.668 124.026 1.00 9.96 O HETATM 8698 O HOH B1069 -43.813 -10.799 126.185 1.00 26.26 O HETATM 8699 O HOH B1070 -24.705 -12.217 122.223 1.00 11.30 O HETATM 8700 O HOH B1072 -60.322 1.083 126.610 1.00 16.49 O HETATM 8701 O HOH B1074 -19.875 -18.221 139.027 1.00 29.11 O HETATM 8702 O HOH B1076 -41.841 13.867 132.037 1.00 20.66 O HETATM 8703 O HOH B1077 -37.885 -25.240 134.346 1.00 18.10 O HETATM 8704 O HOH B1078 -55.087 -30.527 141.410 1.00 32.39 O HETATM 8705 O HOH B1079 -52.840 -2.726 92.464 1.00 35.10 O HETATM 8706 O HOH B1087 -44.475 0.996 139.894 1.00 30.83 O HETATM 8707 O HOH B1088 -26.207 -22.103 116.249 1.00 15.63 O HETATM 8708 O HOH B1104 -37.104 -22.788 131.725 1.00 7.70 O HETATM 8709 O HOH B1105 -32.693 8.041 108.435 1.00 24.24 O HETATM 8710 O HOH B1106 -48.263 -30.536 121.597 1.00 15.90 O HETATM 8711 O HOH B1107 -54.155 -1.614 148.839 1.00 16.71 O HETATM 8712 O HOH B1108 -56.343 -13.119 148.973 1.00 19.81 O HETATM 8713 O HOH B1109 -55.061 -28.490 128.789 1.00 18.90 O HETATM 8714 O HOH B1110 -55.812 -28.990 132.059 1.00 28.41 O HETATM 8715 O HOH B1111 -49.897 -13.494 131.038 1.00 12.19 O HETATM 8716 O HOH B1112 -53.542 -13.564 131.842 1.00 12.64 O HETATM 8717 O HOH B1113 -40.261 0.093 150.437 1.00 10.72 O HETATM 8718 O HOH B1114 -31.866 6.172 136.871 1.00 10.68 O HETATM 8719 O HOH B1115 -32.819 2.335 151.269 1.00 20.67 O HETATM 8720 O HOH B1116 -26.253 1.640 132.310 1.00 26.04 O HETATM 8721 O HOH B1118 -25.891 -15.159 148.084 1.00 17.28 O HETATM 8722 O HOH B1119 -59.308 -8.627 129.478 1.00 7.15 O HETATM 8723 O HOH B1121 -41.374 -13.077 95.284 1.00 20.98 O HETATM 8724 O HOH B1124 -61.884 -4.183 129.852 1.00 19.41 O HETATM 8725 O HOH B1129 -55.063 -20.968 144.618 1.00 16.49 O HETATM 8726 O HOH B1130 -56.397 -18.914 145.564 1.00 21.26 O HETATM 8727 O HOH B1132 -63.594 -5.613 133.300 1.00 21.04 O HETATM 8728 O HOH B1134 -48.491 -4.828 130.161 1.00 17.91 O HETATM 8729 O HOH B1136 -32.072 10.380 133.183 1.00 25.62 O HETATM 8730 O HOH B1140 -54.823 -23.865 138.969 1.00 18.76 O HETATM 8731 O HOH B1142 -22.722 -12.684 146.232 1.00 20.73 O CONECT 3 6 CONECT 6 3 7 CONECT 7 6 8 10 CONECT 8 7 9 11 CONECT 9 8 CONECT 10 7 CONECT 11 8 CONECT 276 283 CONECT 283 276 284 CONECT 284 283 285 287 CONECT 285 284 286 291 CONECT 286 285 CONECT 287 284 288 CONECT 288 287 289 CONECT 289 288 290 CONECT 290 289 CONECT 291 285 CONECT 871 876 CONECT 876 871 877 CONECT 877 876 878 880 CONECT 878 877 879 884 CONECT 879 878 CONECT 880 877 881 CONECT 881 880 882 CONECT 882 881 883 CONECT 883 882 CONECT 884 878 CONECT 1695 1705 CONECT 1705 1695 1706 CONECT 1706 1705 1707 1709 CONECT 1707 1706 1708 1713 CONECT 1708 1707 CONECT 1709 1706 1710 CONECT 1710 1709 1711 CONECT 1711 1710 1712 CONECT 1712 1711 CONECT 1713 1707 CONECT 1828 1833 CONECT 1833 1828 1834 CONECT 1834 1833 1835 1837 CONECT 1835 1834 1836 1841 CONECT 1836 1835 CONECT 1837 1834 1838 CONECT 1838 1837 1839 CONECT 1839 1838 1840 CONECT 1840 1839 CONECT 1841 1835 CONECT 1917 1921 CONECT 1921 1917 1922 CONECT 1922 1921 1923 1925 CONECT 1923 1922 1924 1929 CONECT 1924 1923 CONECT 1925 1922 1926 CONECT 1926 1925 1927 CONECT 1927 1926 1928 CONECT 1928 1927 CONECT 1929 1923 CONECT 3686 3695 CONECT 3695 3686 3696 CONECT 3696 3695 3697 3699 CONECT 3697 3696 3698 3703 CONECT 3698 3697 CONECT 3699 3696 3700 CONECT 3700 3699 3701 CONECT 3701 3700 3702 CONECT 3702 3701 CONECT 3703 3697 CONECT 3858 3862 CONECT 3862 3858 3863 CONECT 3863 3862 3864 3866 CONECT 3864 3863 3865 3870 CONECT 3865 3864 CONECT 3866 3863 3867 CONECT 3867 3866 3868 CONECT 3868 3867 3869 CONECT 3869 3868 CONECT 3870 3864 CONECT 4071 4074 CONECT 4074 4071 4075 CONECT 4075 4074 4076 4078 CONECT 4076 4075 4077 4079 CONECT 4077 4076 CONECT 4078 4075 CONECT 4079 4076 CONECT 4336 4343 CONECT 4343 4336 4344 CONECT 4344 4343 4345 4347 CONECT 4345 4344 4346 4351 CONECT 4346 4345 CONECT 4347 4344 4348 CONECT 4348 4347 4349 CONECT 4349 4348 4350 CONECT 4350 4349 CONECT 4351 4345 CONECT 4929 4934 CONECT 4934 4929 4935 CONECT 4935 4934 4936 4938 CONECT 4936 4935 4937 4942 CONECT 4937 4936 CONECT 4938 4935 4939 CONECT 4939 4938 4940 CONECT 4940 4939 4941 CONECT 4941 4940 CONECT 4942 4936 CONECT 5769 5779 CONECT 5779 5769 5780 CONECT 5780 5779 5781 5783 CONECT 5781 5780 5782 5787 CONECT 5782 5781 CONECT 5783 5780 5784 CONECT 5784 5783 5785 CONECT 5785 5784 5786 CONECT 5786 5785 CONECT 5787 5781 CONECT 5902 5907 CONECT 5907 5902 5908 CONECT 5908 5907 5909 5911 CONECT 5909 5908 5910 5915 CONECT 5910 5909 CONECT 5911 5908 5912 CONECT 5912 5911 5913 CONECT 5913 5912 5914 CONECT 5914 5913 CONECT 5915 5909 CONECT 5991 5995 CONECT 5995 5991 5996 CONECT 5996 5995 5997 5999 CONECT 5997 5996 5998 6003 CONECT 5998 5997 CONECT 5999 5996 6000 CONECT 6000 5999 6001 CONECT 6001 6000 6002 CONECT 6002 6001 CONECT 6003 5997 CONECT 7767 7776 CONECT 7776 7767 7777 CONECT 7777 7776 7778 7780 CONECT 7778 7777 7779 7784 CONECT 7779 7778 CONECT 7780 7777 7781 CONECT 7781 7780 7782 CONECT 7782 7781 7783 CONECT 7783 7782 CONECT 7784 7778 CONECT 7932 7936 CONECT 7936 7932 7937 CONECT 7937 7936 7938 7940 CONECT 7938 7937 7939 7944 CONECT 7939 7938 CONECT 7940 7937 7941 CONECT 7941 7940 7942 CONECT 7942 7941 7943 CONECT 7943 7942 CONECT 7944 7938 CONECT 8135 8136 8137 8138 8139 CONECT 8136 8135 CONECT 8137 8135 CONECT 8138 8135 CONECT 8139 8135 MASTER 402 0 17 48 20 0 1 6 8670 2 159 82 END python-csb-1.2.3+dfsg.orig/csb/test/data/1d3z.regular.pdb0000666000000000000000000367334012266476572021573 0ustar rootrootHEADER HYDROLASE 01-OCT-99 1D3Z TITLE UBIQUITIN NMR STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEIN (UBIQUITIN); COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562 KEYWDS UBIQUITIN NMR LIQUID CRYSTAL DIPOLAR COUPLING, HYDROLASE EXPDTA SOLUTION NMR NUMMDL 10 AUTHOR G.CORNILESCU,J.L.MARQUARDT,M.OTTIGER,A.BAX REVDAT 2 24-FEB-09 1D3Z 1 VERSN REVDAT 1 14-OCT-99 1D3Z 0 JRNL AUTH G.CORNILESCU,J.L.MARQUARDT,M.OTTIGER,A.BAX JRNL TITL VALIDATION OF PROTEIN STRUCTURE FROM ANISOTROPIC JRNL TITL 2 CARBONYL CHEMICAL SHIFTS IN A DILUTE LIQUID JRNL TITL 3 CRYSTALLINE PHASE JRNL REF J.AM.CHEM.SOC. V. 120 6836 1998 JRNL REFN ISSN 0002-7863 JRNL DOI 10.1021/JA9812610 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.840 REMARK 3 AUTHORS : BRUNGER ET AL. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1D3Z COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-OCT-99. REMARK 100 THE RCSB ID CODE IS RCSB009773. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 308 REMARK 210 PH : 6.5 REMARK 210 IONIC STRENGTH : 20 MM REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : UBIQUITIN HUMAN SEQUENCE REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPARATED_NOESY, 4D_ REMARK 210 13C-SEPARATED_NOESY, 4D_13C/ REMARK 210 15N-SEPARATED_NOESY, MORE REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : DMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR 3.840, NMRPIPE 1.70 REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 54 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: DIPOLAR COUPLINGS MEASURED IN 2 LIQUID CRYSTAL MEDIA. REMARK 210 OTTIGER ET AL., JACS 120, 12334-12341 (1998). REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 7 ARG A 74 82.37 60.02 REMARK 500 8 ARG A 72 74.50 -105.33 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 1 ARG A 54 0.15 SIDE_CHAIN REMARK 500 1 ARG A 72 0.25 SIDE_CHAIN REMARK 500 1 ARG A 74 0.30 SIDE_CHAIN REMARK 500 2 ARG A 42 0.31 SIDE_CHAIN REMARK 500 2 ARG A 54 0.16 SIDE_CHAIN REMARK 500 2 ARG A 72 0.28 SIDE_CHAIN REMARK 500 2 ARG A 74 0.29 SIDE_CHAIN REMARK 500 3 ARG A 42 0.23 SIDE_CHAIN REMARK 500 3 ARG A 54 0.18 SIDE_CHAIN REMARK 500 3 ARG A 72 0.30 SIDE_CHAIN REMARK 500 3 ARG A 74 0.29 SIDE_CHAIN REMARK 500 4 ARG A 42 0.30 SIDE_CHAIN REMARK 500 4 ARG A 72 0.31 SIDE_CHAIN REMARK 500 5 ARG A 42 0.30 SIDE_CHAIN REMARK 500 5 ARG A 54 0.28 SIDE_CHAIN REMARK 500 5 ARG A 72 0.21 SIDE_CHAIN REMARK 500 5 ARG A 74 0.19 SIDE_CHAIN REMARK 500 6 ARG A 42 0.17 SIDE_CHAIN REMARK 500 6 ARG A 54 0.24 SIDE_CHAIN REMARK 500 6 ARG A 72 0.13 SIDE_CHAIN REMARK 500 6 ARG A 74 0.30 SIDE_CHAIN REMARK 500 7 ARG A 42 0.10 SIDE_CHAIN REMARK 500 7 ARG A 54 0.16 SIDE_CHAIN REMARK 500 7 ARG A 72 0.24 SIDE_CHAIN REMARK 500 7 ARG A 74 0.29 SIDE_CHAIN REMARK 500 8 ARG A 42 0.08 SIDE_CHAIN REMARK 500 8 ARG A 54 0.19 SIDE_CHAIN REMARK 500 8 ARG A 72 0.19 SIDE_CHAIN REMARK 500 8 ARG A 74 0.30 SIDE_CHAIN REMARK 500 9 ARG A 42 0.11 SIDE_CHAIN REMARK 500 9 ARG A 54 0.17 SIDE_CHAIN REMARK 500 9 ARG A 72 0.26 SIDE_CHAIN REMARK 500 9 ARG A 74 0.30 SIDE_CHAIN REMARK 500 10 ARG A 42 0.12 SIDE_CHAIN REMARK 500 10 ARG A 54 0.19 SIDE_CHAIN REMARK 500 10 ARG A 72 0.27 SIDE_CHAIN REMARK 500 10 ARG A 74 0.29 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1UBQ RELATED DB: PDB DBREF 1D3Z A 1 76 UNP P62988 UBIQ_HUMAN 136 211 SEQRES 1 A 76 MSE GLN ILE PHE VAL LYS THR LEU THR GLY LYS THR ILE SEQRES 2 A 76 THR LEU GLU VAL GLU PRO SER ASP THR ILE GLU ASN VAL SEQRES 3 A 76 LYS ALA LYS ILE GLN ASP LYS GLU GLY ILE PRO PRO ASP SEQRES 4 A 76 GLN GLN ARG LEU ILE PHE ALA GLY LYS GLN LEU GLU ASP SEQRES 5 A 76 GLY ARG THR LEU SER ASP TYR ASN ILE GLN LYS GLU SER SEQRES 6 A 76 THR LEU HIS LEU VAL LEU ARG LEU ARG GLY GLY HELIX 1 1 THR A 22 GLY A 35 1 14 HELIX 2 2 PRO A 37 ASP A 39 5 3 HELIX 3 3 LEU A 56 ASN A 60 5 5 SHEET 1 A 5 THR A 12 GLU A 16 0 SHEET 2 A 5 GLN A 2 LYS A 6 -1 O ILE A 3 N LEU A 15 SHEET 3 A 5 THR A 66 LEU A 71 1 N LEU A 67 O PHE A 4 SHEET 4 A 5 GLN A 41 PHE A 45 -1 O ARG A 42 N VAL A 70 SHEET 5 A 5 LYS A 48 GLN A 49 -1 O LYS A 48 N PHE A 45 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 MODEL 1 HETATM 1 N MSE A 1 52.923 -90.016 8.509 1.00 9.67 N HETATM 2 CA MSE A 1 51.653 -89.304 8.833 1.00 10.38 C HETATM 3 C MSE A 1 50.851 -89.086 7.556 1.00 9.62 C HETATM 4 O MSE A 1 51.414 -89.033 6.462 1.00 9.62 O HETATM 5 CB MSE A 1 51.976 -87.958 9.485 1.00 13.77 C HETATM 6 CG MSE A 1 52.864 -87.131 8.557 1.00 16.29 C HETATM 7 SE MSE A 1 53.355 -85.606 9.403 1.00 17.17 SE HETATM 8 CE MSE A 1 53.359 -84.524 7.954 1.00 16.11 C HETATM 9 H1 MSE A 1 52.721 -91.019 8.328 1.00 0.00 H HETATM 10 H2 MSE A 1 53.581 -89.933 9.311 1.00 0.00 H HETATM 11 H3 MSE A 1 53.352 -89.592 7.663 1.00 0.00 H HETATM 12 HA MSE A 1 51.073 -89.904 9.519 1.00 0.00 H HETATM 13 HB2 MSE A 1 51.058 -87.421 9.674 1.00 0.00 H HETATM 14 HB3 MSE A 1 52.492 -88.123 10.416 1.00 0.00 H HETATM 15 HG2 MSE A 1 53.746 -87.700 8.302 1.00 0.00 H HETATM 16 HG3 MSE A 1 52.319 -86.887 7.657 1.00 0.00 H HETATM 17 HE1 MSE A 1 53.985 -84.956 7.185 1.00 0.00 H HETATM 18 HE2 MSE A 1 53.745 -83.555 8.228 1.00 0.00 H HETATM 19 HE3 MSE A 1 52.348 -84.415 7.585 1.00 0.00 H ATOM 20 N GLN A 2 49.535 -88.953 7.698 1.00 9.27 N ATOM 21 CA GLN A 2 48.664 -88.733 6.544 1.00 9.07 C ATOM 22 C GLN A 2 48.393 -87.246 6.365 1.00 8.72 C ATOM 23 O GLN A 2 48.199 -86.506 7.332 1.00 8.22 O ATOM 24 CB GLN A 2 47.322 -89.445 6.739 1.00 14.46 C ATOM 25 CG GLN A 2 47.506 -90.960 6.658 1.00 17.01 C ATOM 26 CD GLN A 2 47.856 -91.369 5.234 1.00 20.10 C ATOM 27 OE1 GLN A 2 47.605 -90.618 4.294 1.00 21.89 O ATOM 28 NE2 GLN A 2 48.403 -92.531 5.017 1.00 19.49 N ATOM 29 H GLN A 2 49.145 -89.006 8.595 1.00 0.00 H ATOM 30 HA GLN A 2 49.139 -89.125 5.657 1.00 0.00 H ATOM 31 HB2 GLN A 2 46.917 -89.186 7.706 1.00 0.00 H ATOM 32 HB3 GLN A 2 46.635 -89.130 5.967 1.00 0.00 H ATOM 33 HG2 GLN A 2 48.299 -91.263 7.324 1.00 0.00 H ATOM 34 HG3 GLN A 2 46.586 -91.446 6.948 1.00 0.00 H ATOM 35 HE21 GLN A 2 48.591 -93.132 5.767 1.00 0.00 H ATOM 36 HE22 GLN A 2 48.617 -92.806 4.103 1.00 0.00 H ATOM 37 N ILE A 3 48.341 -86.833 5.097 1.00 5.87 N ATOM 38 CA ILE A 3 48.049 -85.451 4.732 1.00 5.07 C ATOM 39 C ILE A 3 46.970 -85.458 3.649 1.00 4.01 C ATOM 40 O ILE A 3 46.704 -86.499 3.043 1.00 4.61 O ATOM 41 CB ILE A 3 49.315 -84.725 4.258 1.00 6.55 C ATOM 42 CG1 ILE A 3 49.895 -85.398 3.009 1.00 4.72 C ATOM 43 CG2 ILE A 3 50.362 -84.754 5.376 1.00 5.58 C ATOM 44 CD1 ILE A 3 50.969 -84.499 2.389 1.00 10.83 C ATOM 45 H ILE A 3 48.474 -87.484 4.379 1.00 0.00 H ATOM 46 HA ILE A 3 47.659 -84.929 5.597 1.00 0.00 H ATOM 47 HB ILE A 3 49.063 -83.696 4.043 1.00 0.00 H ATOM 48 HG12 ILE A 3 50.333 -86.346 3.282 1.00 0.00 H ATOM 49 HG13 ILE A 3 49.112 -85.558 2.286 1.00 0.00 H ATOM 50 HG21 ILE A 3 49.966 -84.264 6.253 1.00 0.00 H ATOM 51 HG22 ILE A 3 51.254 -84.240 5.049 1.00 0.00 H ATOM 52 HG23 ILE A 3 50.606 -85.779 5.617 1.00 0.00 H ATOM 53 HD11 ILE A 3 50.497 -83.746 1.779 1.00 0.00 H ATOM 54 HD12 ILE A 3 51.627 -85.097 1.777 1.00 0.00 H ATOM 55 HD13 ILE A 3 51.543 -84.021 3.172 1.00 0.00 H ATOM 56 N PHE A 4 46.357 -84.295 3.399 1.00 4.55 N ATOM 57 CA PHE A 4 45.309 -84.192 2.372 1.00 4.68 C ATOM 58 C PHE A 4 45.645 -83.115 1.344 1.00 5.30 C ATOM 59 O PHE A 4 46.106 -82.039 1.695 1.00 5.58 O ATOM 60 CB PHE A 4 43.970 -83.845 3.025 1.00 4.83 C ATOM 61 CG PHE A 4 43.569 -84.934 3.993 1.00 7.97 C ATOM 62 CD1 PHE A 4 42.983 -86.112 3.513 1.00 6.69 C ATOM 63 CD2 PHE A 4 43.772 -84.765 5.368 1.00 8.34 C ATOM 64 CE1 PHE A 4 42.601 -87.119 4.407 1.00 9.10 C ATOM 65 CE2 PHE A 4 43.391 -85.774 6.262 1.00 10.61 C ATOM 66 CZ PHE A 4 42.805 -86.950 5.781 1.00 8.90 C ATOM 67 H PHE A 4 46.627 -83.490 3.877 1.00 0.00 H ATOM 68 HA PHE A 4 45.211 -85.139 1.863 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.062 -82.911 3.556 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.215 -83.743 2.266 1.00 0.00 H ATOM 71 HD1 PHE A 4 42.826 -86.243 2.453 1.00 0.00 H ATOM 72 HD2 PHE A 4 44.224 -83.857 5.739 1.00 0.00 H ATOM 73 HE1 PHE A 4 42.149 -88.027 4.036 1.00 0.00 H ATOM 74 HE2 PHE A 4 43.547 -85.644 7.322 1.00 0.00 H ATOM 75 HZ PHE A 4 42.510 -87.728 6.470 1.00 0.00 H ATOM 76 N VAL A 5 45.364 -83.405 0.069 1.00 4.44 N ATOM 77 CA VAL A 5 45.588 -82.434 -1.009 1.00 3.87 C ATOM 78 C VAL A 5 44.269 -82.204 -1.739 1.00 4.93 C ATOM 79 O VAL A 5 43.664 -83.145 -2.246 1.00 6.84 O ATOM 80 CB VAL A 5 46.635 -82.942 -2.006 1.00 2.99 C ATOM 81 CG1 VAL A 5 46.914 -81.845 -3.045 1.00 5.28 C ATOM 82 CG2 VAL A 5 47.941 -83.268 -1.273 1.00 9.13 C ATOM 83 H VAL A 5 44.968 -84.271 -0.153 1.00 0.00 H ATOM 84 HA VAL A 5 45.928 -81.496 -0.592 1.00 0.00 H ATOM 85 HB VAL A 5 46.263 -83.826 -2.504 1.00 0.00 H ATOM 86 HG11 VAL A 5 46.027 -81.672 -3.638 1.00 0.00 H ATOM 87 HG12 VAL A 5 47.721 -82.156 -3.693 1.00 0.00 H ATOM 88 HG13 VAL A 5 47.192 -80.931 -2.540 1.00 0.00 H ATOM 89 HG21 VAL A 5 47.743 -83.979 -0.484 1.00 0.00 H ATOM 90 HG22 VAL A 5 48.352 -82.364 -0.845 1.00 0.00 H ATOM 91 HG23 VAL A 5 48.650 -83.691 -1.969 1.00 0.00 H ATOM 92 N LYS A 6 43.832 -80.949 -1.812 1.00 6.04 N ATOM 93 CA LYS A 6 42.584 -80.617 -2.511 1.00 6.12 C ATOM 94 C LYS A 6 42.882 -80.074 -3.908 1.00 6.57 C ATOM 95 O LYS A 6 43.847 -79.336 -4.107 1.00 5.76 O ATOM 96 CB LYS A 6 41.772 -79.584 -1.707 1.00 7.45 C ATOM 97 CG LYS A 6 40.840 -80.307 -0.726 1.00 11.12 C ATOM 98 CD LYS A 6 40.042 -79.279 0.064 1.00 14.54 C ATOM 99 CE LYS A 6 39.100 -79.994 1.033 1.00 18.84 C ATOM 100 NZ LYS A 6 39.880 -80.950 1.868 1.00 20.55 N ATOM 101 H LYS A 6 44.362 -80.231 -1.409 1.00 0.00 H ATOM 102 HA LYS A 6 41.993 -81.514 -2.625 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.452 -78.954 -1.150 1.00 0.00 H ATOM 104 HB3 LYS A 6 41.191 -78.977 -2.388 1.00 0.00 H ATOM 105 HG2 LYS A 6 40.160 -80.937 -1.281 1.00 0.00 H ATOM 106 HG3 LYS A 6 41.419 -80.910 -0.042 1.00 0.00 H ATOM 107 HD2 LYS A 6 40.722 -78.652 0.619 1.00 0.00 H ATOM 108 HD3 LYS A 6 39.468 -78.678 -0.621 1.00 0.00 H ATOM 109 HE2 LYS A 6 38.622 -79.267 1.673 1.00 0.00 H ATOM 110 HE3 LYS A 6 38.349 -80.533 0.475 1.00 0.00 H ATOM 111 HZ1 LYS A 6 39.993 -81.846 1.354 1.00 0.00 H ATOM 112 HZ2 LYS A 6 39.373 -81.123 2.761 1.00 0.00 H ATOM 113 HZ3 LYS A 6 40.816 -80.549 2.072 1.00 0.00 H ATOM 114 N THR A 7 42.032 -80.446 -4.877 1.00 7.41 N ATOM 115 CA THR A 7 42.196 -79.992 -6.258 1.00 7.48 C ATOM 116 C THR A 7 41.223 -78.859 -6.583 1.00 8.75 C ATOM 117 O THR A 7 40.265 -78.591 -5.857 1.00 8.58 O ATOM 118 CB THR A 7 41.958 -81.141 -7.237 1.00 9.61 C ATOM 119 OG1 THR A 7 40.579 -81.473 -7.264 1.00 11.78 O ATOM 120 CG2 THR A 7 42.778 -82.370 -6.837 1.00 9.17 C ATOM 121 H THR A 7 41.280 -81.028 -4.655 1.00 0.00 H ATOM 122 HA THR A 7 43.208 -79.632 -6.383 1.00 0.00 H ATOM 123 HB THR A 7 42.277 -80.836 -8.223 1.00 0.00 H ATOM 124 HG1 THR A 7 40.404 -81.948 -8.079 1.00 0.00 H ATOM 125 HG21 THR A 7 43.829 -82.162 -6.973 1.00 0.00 H ATOM 126 HG22 THR A 7 42.494 -83.209 -7.454 1.00 0.00 H ATOM 127 HG23 THR A 7 42.589 -82.606 -5.800 1.00 0.00 H ATOM 128 N LEU A 8 41.511 -78.222 -7.689 1.00 9.84 N ATOM 129 CA LEU A 8 40.689 -77.107 -8.160 1.00 14.15 C ATOM 130 C LEU A 8 39.276 -77.569 -8.502 1.00 17.37 C ATOM 131 O LEU A 8 38.359 -76.752 -8.585 1.00 17.01 O ATOM 132 CB LEU A 8 41.310 -76.479 -9.408 1.00 16.63 C ATOM 133 CG LEU A 8 42.717 -75.973 -9.093 1.00 18.88 C ATOM 134 CD1 LEU A 8 43.361 -75.447 -10.380 1.00 19.31 C ATOM 135 CD2 LEU A 8 42.662 -74.846 -8.044 1.00 18.59 C ATOM 136 H LEU A 8 42.315 -78.497 -8.215 1.00 0.00 H ATOM 137 HA LEU A 8 40.631 -76.361 -7.385 1.00 0.00 H ATOM 138 HB2 LEU A 8 41.362 -77.218 -10.194 1.00 0.00 H ATOM 139 HB3 LEU A 8 40.698 -75.651 -9.735 1.00 0.00 H ATOM 140 HG LEU A 8 43.301 -76.794 -8.713 1.00 0.00 H ATOM 141 HD11 LEU A 8 42.848 -74.552 -10.700 1.00 0.00 H ATOM 142 HD12 LEU A 8 43.287 -76.199 -11.152 1.00 0.00 H ATOM 143 HD13 LEU A 8 44.400 -75.220 -10.196 1.00 0.00 H ATOM 144 HD21 LEU A 8 43.540 -74.221 -8.134 1.00 0.00 H ATOM 145 HD22 LEU A 8 42.636 -75.276 -7.054 1.00 0.00 H ATOM 146 HD23 LEU A 8 41.778 -74.244 -8.199 1.00 0.00 H ATOM 147 N THR A 9 39.096 -78.876 -8.725 1.00 18.33 N ATOM 148 CA THR A 9 37.774 -79.402 -9.085 1.00 19.24 C ATOM 149 C THR A 9 36.991 -79.877 -7.863 1.00 19.48 C ATOM 150 O THR A 9 35.844 -80.307 -7.984 1.00 23.14 O ATOM 151 CB THR A 9 37.887 -80.510 -10.133 1.00 18.97 C ATOM 152 OG1 THR A 9 38.531 -81.636 -9.554 1.00 20.24 O ATOM 153 CG2 THR A 9 38.703 -80.014 -11.327 1.00 19.70 C ATOM 154 H THR A 9 39.856 -79.489 -8.657 1.00 0.00 H ATOM 155 HA THR A 9 37.187 -78.591 -9.495 1.00 0.00 H ATOM 156 HB THR A 9 36.900 -80.795 -10.464 1.00 0.00 H ATOM 157 HG1 THR A 9 37.905 -82.066 -8.967 1.00 0.00 H ATOM 158 HG21 THR A 9 38.155 -79.238 -11.840 1.00 0.00 H ATOM 159 HG22 THR A 9 38.886 -80.835 -12.004 1.00 0.00 H ATOM 160 HG23 THR A 9 39.646 -79.618 -10.978 1.00 0.00 H ATOM 161 N GLY A 10 37.593 -79.754 -6.680 1.00 19.43 N ATOM 162 CA GLY A 10 36.910 -80.128 -5.439 1.00 18.74 C ATOM 163 C GLY A 10 37.210 -81.551 -4.979 1.00 17.62 C ATOM 164 O GLY A 10 36.529 -82.088 -4.105 1.00 19.74 O ATOM 165 H GLY A 10 38.494 -79.371 -6.636 1.00 0.00 H ATOM 166 HA2 GLY A 10 37.218 -79.452 -4.655 1.00 0.00 H ATOM 167 HA3 GLY A 10 35.842 -80.027 -5.583 1.00 0.00 H ATOM 168 N LYS A 11 38.239 -82.153 -5.570 1.00 13.56 N ATOM 169 CA LYS A 11 38.609 -83.519 -5.191 1.00 11.91 C ATOM 170 C LYS A 11 39.625 -83.480 -4.052 1.00 10.18 C ATOM 171 O LYS A 11 40.476 -82.598 -4.027 1.00 9.10 O ATOM 172 CB LYS A 11 39.241 -84.255 -6.374 1.00 13.43 C ATOM 173 CG LYS A 11 39.394 -85.741 -6.047 1.00 16.69 C ATOM 174 CD LYS A 11 40.026 -86.458 -7.241 1.00 17.92 C ATOM 175 CE LYS A 11 40.176 -87.945 -6.921 1.00 20.81 C ATOM 176 NZ LYS A 11 38.829 -88.538 -6.693 1.00 21.93 N ATOM 177 H LYS A 11 38.770 -81.680 -6.246 1.00 0.00 H ATOM 178 HA LYS A 11 37.716 -84.050 -4.890 1.00 0.00 H ATOM 179 HB2 LYS A 11 38.622 -84.133 -7.251 1.00 0.00 H ATOM 180 HB3 LYS A 11 40.214 -83.833 -6.576 1.00 0.00 H ATOM 181 HG2 LYS A 11 40.027 -85.855 -5.179 1.00 0.00 H ATOM 182 HG3 LYS A 11 38.423 -86.168 -5.844 1.00 0.00 H ATOM 183 HD2 LYS A 11 39.394 -86.337 -8.109 1.00 0.00 H ATOM 184 HD3 LYS A 11 40.999 -86.035 -7.442 1.00 0.00 H ATOM 185 HE2 LYS A 11 40.655 -88.446 -7.750 1.00 0.00 H ATOM 186 HE3 LYS A 11 40.778 -88.064 -6.033 1.00 0.00 H ATOM 187 HZ1 LYS A 11 38.140 -88.088 -7.328 1.00 0.00 H ATOM 188 HZ2 LYS A 11 38.545 -88.379 -5.704 1.00 0.00 H ATOM 189 HZ3 LYS A 11 38.860 -89.559 -6.886 1.00 0.00 H ATOM 190 N THR A 12 39.562 -84.444 -3.126 1.00 9.63 N ATOM 191 CA THR A 12 40.532 -84.487 -2.015 1.00 9.85 C ATOM 192 C THR A 12 41.335 -85.787 -2.102 1.00 11.66 C ATOM 193 O THR A 12 40.756 -86.871 -2.167 1.00 12.33 O ATOM 194 CB THR A 12 39.811 -84.407 -0.666 1.00 10.85 C ATOM 195 OG1 THR A 12 39.081 -83.190 -0.596 1.00 10.91 O ATOM 196 CG2 THR A 12 40.854 -84.432 0.457 1.00 9.63 C ATOM 197 H THR A 12 38.876 -85.140 -3.197 1.00 0.00 H ATOM 198 HA THR A 12 41.212 -83.645 -2.100 1.00 0.00 H ATOM 199 HB THR A 12 39.141 -85.246 -0.557 1.00 0.00 H ATOM 200 HG1 THR A 12 38.735 -83.102 0.295 1.00 0.00 H ATOM 201 HG21 THR A 12 40.374 -84.215 1.400 1.00 0.00 H ATOM 202 HG22 THR A 12 41.612 -83.687 0.262 1.00 0.00 H ATOM 203 HG23 THR A 12 41.313 -85.408 0.502 1.00 0.00 H ATOM 204 N ILE A 13 42.669 -85.680 -2.080 1.00 10.42 N ATOM 205 CA ILE A 13 43.535 -86.867 -2.134 1.00 11.84 C ATOM 206 C ILE A 13 44.252 -87.049 -0.796 1.00 10.55 C ATOM 207 O ILE A 13 44.726 -86.082 -0.206 1.00 11.92 O ATOM 208 CB ILE A 13 44.610 -86.744 -3.234 1.00 14.86 C ATOM 209 CG1 ILE A 13 44.005 -86.044 -4.455 1.00 14.87 C ATOM 210 CG2 ILE A 13 45.110 -88.136 -3.634 1.00 17.08 C ATOM 211 CD1 ILE A 13 44.995 -86.071 -5.623 1.00 16.46 C ATOM 212 H ILE A 13 43.077 -84.791 -2.022 1.00 0.00 H ATOM 213 HA ILE A 13 42.931 -87.747 -2.315 1.00 0.00 H ATOM 214 HB ILE A 13 45.444 -86.158 -2.867 1.00 0.00 H ATOM 215 HG12 ILE A 13 43.094 -86.545 -4.744 1.00 0.00 H ATOM 216 HG13 ILE A 13 43.787 -85.016 -4.203 1.00 0.00 H ATOM 217 HG21 ILE A 13 46.001 -88.040 -4.236 1.00 0.00 H ATOM 218 HG22 ILE A 13 44.345 -88.644 -4.202 1.00 0.00 H ATOM 219 HG23 ILE A 13 45.336 -88.707 -2.745 1.00 0.00 H ATOM 220 HD11 ILE A 13 45.058 -87.073 -6.020 1.00 0.00 H ATOM 221 HD12 ILE A 13 45.970 -85.759 -5.275 1.00 0.00 H ATOM 222 HD13 ILE A 13 44.657 -85.397 -6.397 1.00 0.00 H ATOM 223 N THR A 14 44.351 -88.301 -0.337 1.00 9.39 N ATOM 224 CA THR A 14 45.044 -88.600 0.920 1.00 9.63 C ATOM 225 C THR A 14 46.395 -89.227 0.597 1.00 11.20 C ATOM 226 O THR A 14 46.476 -90.137 -0.229 1.00 11.63 O ATOM 227 CB THR A 14 44.211 -89.569 1.767 1.00 10.38 C ATOM 228 OG1 THR A 14 42.944 -88.988 2.039 1.00 16.30 O ATOM 229 CG2 THR A 14 44.933 -89.849 3.085 1.00 11.66 C ATOM 230 H THR A 14 43.971 -89.039 -0.846 1.00 0.00 H ATOM 231 HA THR A 14 45.200 -87.685 1.478 1.00 0.00 H ATOM 232 HB THR A 14 44.079 -90.497 1.235 1.00 0.00 H ATOM 233 HG1 THR A 14 42.307 -89.368 1.430 1.00 0.00 H ATOM 234 HG21 THR A 14 45.335 -88.928 3.482 1.00 0.00 H ATOM 235 HG22 THR A 14 45.736 -90.547 2.909 1.00 0.00 H ATOM 236 HG23 THR A 14 44.237 -90.273 3.793 1.00 0.00 H ATOM 237 N LEU A 15 47.460 -88.734 1.234 1.00 8.29 N ATOM 238 CA LEU A 15 48.810 -89.256 0.981 1.00 9.03 C ATOM 239 C LEU A 15 49.485 -89.650 2.288 1.00 8.59 C ATOM 240 O LEU A 15 49.257 -89.025 3.322 1.00 7.79 O ATOM 241 CB LEU A 15 49.658 -88.179 0.295 1.00 11.08 C ATOM 242 CG LEU A 15 49.000 -87.738 -1.020 1.00 15.79 C ATOM 243 CD1 LEU A 15 49.735 -86.506 -1.557 1.00 15.88 C ATOM 244 CD2 LEU A 15 49.071 -88.867 -2.059 1.00 15.27 C ATOM 245 H LEU A 15 47.340 -88.006 1.879 1.00 0.00 H ATOM 246 HA LEU A 15 48.753 -90.118 0.333 1.00 0.00 H ATOM 247 HB2 LEU A 15 49.750 -87.329 0.950 1.00 0.00 H ATOM 248 HB3 LEU A 15 50.640 -88.575 0.089 1.00 0.00 H ATOM 249 HG LEU A 15 47.966 -87.481 -0.833 1.00 0.00 H ATOM 250 HD11 LEU A 15 49.321 -86.229 -2.515 1.00 0.00 H ATOM 251 HD12 LEU A 15 50.784 -86.734 -1.671 1.00 0.00 H ATOM 252 HD13 LEU A 15 49.618 -85.686 -0.864 1.00 0.00 H ATOM 253 HD21 LEU A 15 48.933 -88.457 -3.050 1.00 0.00 H ATOM 254 HD22 LEU A 15 48.293 -89.589 -1.863 1.00 0.00 H ATOM 255 HD23 LEU A 15 50.035 -89.352 -2.005 1.00 0.00 H ATOM 256 N GLU A 16 50.374 -90.644 2.224 1.00 11.04 N ATOM 257 CA GLU A 16 51.140 -91.052 3.405 1.00 11.50 C ATOM 258 C GLU A 16 52.520 -90.425 3.258 1.00 10.13 C ATOM 259 O GLU A 16 53.202 -90.646 2.257 1.00 9.83 O ATOM 260 CB GLU A 16 51.250 -92.578 3.497 1.00 17.22 C ATOM 261 CG GLU A 16 52.047 -92.962 4.746 1.00 23.33 C ATOM 262 CD GLU A 16 52.161 -94.479 4.845 1.00 26.99 C ATOM 263 OE1 GLU A 16 51.797 -95.145 3.889 1.00 28.86 O ATOM 264 OE2 GLU A 16 52.608 -94.954 5.876 1.00 28.90 O ATOM 265 H GLU A 16 50.554 -91.068 1.358 1.00 0.00 H ATOM 266 HA GLU A 16 50.661 -90.653 4.291 1.00 0.00 H ATOM 267 HB2 GLU A 16 50.263 -93.008 3.553 1.00 0.00 H ATOM 268 HB3 GLU A 16 51.756 -92.954 2.621 1.00 0.00 H ATOM 269 HG2 GLU A 16 53.037 -92.532 4.688 1.00 0.00 H ATOM 270 HG3 GLU A 16 51.543 -92.584 5.622 1.00 0.00 H ATOM 271 N VAL A 17 52.923 -89.619 4.239 1.00 8.99 N ATOM 272 CA VAL A 17 54.219 -88.941 4.178 1.00 8.85 C ATOM 273 C VAL A 17 54.912 -88.921 5.532 1.00 8.04 C ATOM 274 O VAL A 17 54.307 -89.185 6.570 1.00 8.99 O ATOM 275 CB VAL A 17 54.018 -87.496 3.722 1.00 9.78 C ATOM 276 CG1 VAL A 17 53.424 -87.466 2.313 1.00 12.05 C ATOM 277 CG2 VAL A 17 53.068 -86.797 4.697 1.00 10.54 C ATOM 278 H VAL A 17 52.343 -89.474 5.015 1.00 0.00 H ATOM 279 HA VAL A 17 54.858 -89.442 3.464 1.00 0.00 H ATOM 280 HB VAL A 17 54.971 -86.986 3.720 1.00 0.00 H ATOM 281 HG11 VAL A 17 53.528 -86.474 1.900 1.00 0.00 H ATOM 282 HG12 VAL A 17 52.378 -87.730 2.357 1.00 0.00 H ATOM 283 HG13 VAL A 17 53.948 -88.173 1.687 1.00 0.00 H ATOM 284 HG21 VAL A 17 52.163 -87.377 4.798 1.00 0.00 H ATOM 285 HG22 VAL A 17 52.826 -85.815 4.319 1.00 0.00 H ATOM 286 HG23 VAL A 17 53.545 -86.703 5.661 1.00 0.00 H ATOM 287 N GLU A 18 56.188 -88.548 5.494 1.00 7.29 N ATOM 288 CA GLU A 18 57.003 -88.414 6.700 1.00 7.08 C ATOM 289 C GLU A 18 57.445 -86.949 6.787 1.00 6.45 C ATOM 290 O GLU A 18 57.570 -86.302 5.748 1.00 5.28 O ATOM 291 CB GLU A 18 58.229 -89.328 6.615 1.00 10.28 C ATOM 292 CG GLU A 18 57.788 -90.794 6.663 1.00 12.65 C ATOM 293 CD GLU A 18 57.447 -91.191 8.095 1.00 14.15 C ATOM 294 OE1 GLU A 18 58.365 -91.493 8.841 1.00 14.33 O ATOM 295 OE2 GLU A 18 56.273 -91.188 8.426 1.00 18.17 O ATOM 296 H GLU A 18 56.588 -88.321 4.624 1.00 0.00 H ATOM 297 HA GLU A 18 56.405 -88.676 7.556 1.00 0.00 H ATOM 298 HB2 GLU A 18 58.754 -89.143 5.688 1.00 0.00 H ATOM 299 HB3 GLU A 18 58.887 -89.120 7.444 1.00 0.00 H ATOM 300 HG2 GLU A 18 56.917 -90.928 6.037 1.00 0.00 H ATOM 301 HG3 GLU A 18 58.589 -91.420 6.299 1.00 0.00 H ATOM 302 N PRO A 19 57.677 -86.380 7.952 1.00 7.24 N ATOM 303 CA PRO A 19 58.089 -84.957 8.021 1.00 7.07 C ATOM 304 C PRO A 19 59.370 -84.676 7.239 1.00 6.65 C ATOM 305 O PRO A 19 59.620 -83.540 6.830 1.00 6.37 O ATOM 306 CB PRO A 19 58.270 -84.651 9.523 1.00 7.61 C ATOM 307 CG PRO A 19 57.518 -85.750 10.218 1.00 8.16 C ATOM 308 CD PRO A 19 57.584 -86.977 9.295 1.00 7.49 C ATOM 309 HA PRO A 19 57.290 -84.336 7.638 1.00 0.00 H ATOM 310 HB2 PRO A 19 59.319 -84.680 9.795 1.00 0.00 H ATOM 311 HB3 PRO A 19 57.843 -83.690 9.774 1.00 0.00 H ATOM 312 HG2 PRO A 19 57.958 -85.980 11.179 1.00 0.00 H ATOM 313 HG3 PRO A 19 56.484 -85.463 10.346 1.00 0.00 H ATOM 314 HD2 PRO A 19 58.466 -87.574 9.487 1.00 0.00 H ATOM 315 HD3 PRO A 19 56.685 -87.559 9.383 1.00 0.00 H ATOM 316 N SER A 20 60.187 -85.712 7.048 1.00 6.80 N ATOM 317 CA SER A 20 61.451 -85.564 6.330 1.00 6.28 C ATOM 318 C SER A 20 61.270 -85.685 4.821 1.00 8.45 C ATOM 319 O SER A 20 62.234 -85.527 4.071 1.00 7.26 O ATOM 320 CB SER A 20 62.453 -86.613 6.805 1.00 8.57 C ATOM 321 OG SER A 20 61.845 -87.898 6.771 1.00 11.13 O ATOM 322 H SER A 20 59.941 -86.591 7.407 1.00 0.00 H ATOM 323 HA SER A 20 61.858 -84.586 6.546 1.00 0.00 H ATOM 324 HB2 SER A 20 63.312 -86.609 6.154 1.00 0.00 H ATOM 325 HB3 SER A 20 62.768 -86.375 7.812 1.00 0.00 H ATOM 326 HG SER A 20 61.228 -87.914 6.036 1.00 0.00 H ATOM 327 N ASP A 21 60.047 -85.937 4.359 1.00 7.50 N ATOM 328 CA ASP A 21 59.812 -86.033 2.925 1.00 7.70 C ATOM 329 C ASP A 21 59.947 -84.642 2.335 1.00 7.08 C ATOM 330 O ASP A 21 59.531 -83.638 2.928 1.00 8.11 O ATOM 331 CB ASP A 21 58.408 -86.587 2.651 1.00 11.00 C ATOM 332 CG ASP A 21 58.379 -88.099 2.862 1.00 15.32 C ATOM 333 OD1 ASP A 21 59.437 -88.705 2.841 1.00 18.03 O ATOM 334 OD2 ASP A 21 57.295 -88.629 3.042 1.00 14.36 O ATOM 335 H ASP A 21 59.286 -86.018 4.972 1.00 0.00 H ATOM 336 HA ASP A 21 60.549 -86.689 2.487 1.00 0.00 H ATOM 337 HB2 ASP A 21 57.706 -86.124 3.330 1.00 0.00 H ATOM 338 HB3 ASP A 21 58.125 -86.359 1.634 1.00 0.00 H ATOM 339 N THR A 22 60.512 -84.612 1.127 1.00 5.37 N ATOM 340 CA THR A 22 60.687 -83.370 0.399 1.00 6.01 C ATOM 341 C THR A 22 59.429 -83.053 -0.395 1.00 8.01 C ATOM 342 O THR A 22 58.653 -83.940 -0.732 1.00 8.11 O ATOM 343 CB THR A 22 61.855 -83.462 -0.577 1.00 8.92 C ATOM 344 OG1 THR A 22 61.591 -84.474 -1.537 1.00 10.22 O ATOM 345 CG2 THR A 22 63.161 -83.776 0.155 1.00 9.65 C ATOM 346 H THR A 22 60.799 -85.451 0.712 1.00 0.00 H ATOM 347 HA THR A 22 60.878 -82.576 1.087 1.00 0.00 H ATOM 348 HB THR A 22 61.957 -82.511 -1.075 1.00 0.00 H ATOM 349 HG1 THR A 22 61.151 -85.200 -1.089 1.00 0.00 H ATOM 350 HG21 THR A 22 63.419 -82.950 0.801 1.00 0.00 H ATOM 351 HG22 THR A 22 63.950 -83.928 -0.567 1.00 0.00 H ATOM 352 HG23 THR A 22 63.036 -84.671 0.746 1.00 0.00 H ATOM 353 N ILE A 23 59.257 -81.785 -0.712 1.00 8.32 N ATOM 354 CA ILE A 23 58.114 -81.350 -1.506 1.00 9.92 C ATOM 355 C ILE A 23 58.172 -82.016 -2.883 1.00 10.01 C ATOM 356 O ILE A 23 57.149 -82.450 -3.407 1.00 8.71 O ATOM 357 CB ILE A 23 58.128 -79.824 -1.612 1.00 10.78 C ATOM 358 CG1 ILE A 23 57.903 -79.190 -0.227 1.00 11.38 C ATOM 359 CG2 ILE A 23 57.060 -79.347 -2.599 1.00 10.90 C ATOM 360 CD1 ILE A 23 56.587 -79.657 0.398 1.00 12.30 C ATOM 361 H ILE A 23 59.923 -81.123 -0.415 1.00 0.00 H ATOM 362 HA ILE A 23 57.203 -81.671 -1.034 1.00 0.00 H ATOM 363 HB ILE A 23 59.091 -79.521 -1.972 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.720 -79.469 0.413 1.00 0.00 H ATOM 365 HG13 ILE A 23 57.885 -78.115 -0.319 1.00 0.00 H ATOM 366 HG21 ILE A 23 57.356 -79.608 -3.604 1.00 0.00 H ATOM 367 HG22 ILE A 23 56.952 -78.276 -2.522 1.00 0.00 H ATOM 368 HG23 ILE A 23 56.118 -79.821 -2.366 1.00 0.00 H ATOM 369 HD11 ILE A 23 56.749 -80.595 0.901 1.00 0.00 H ATOM 370 HD12 ILE A 23 55.836 -79.781 -0.367 1.00 0.00 H ATOM 371 HD13 ILE A 23 56.254 -78.924 1.115 1.00 0.00 H ATOM 372 N GLU A 24 59.374 -82.123 -3.454 1.00 9.54 N ATOM 373 CA GLU A 24 59.531 -82.781 -4.753 1.00 11.81 C ATOM 374 C GLU A 24 59.048 -84.224 -4.633 1.00 11.14 C ATOM 375 O GLU A 24 58.428 -84.756 -5.550 1.00 10.62 O ATOM 376 CB GLU A 24 60.998 -82.754 -5.194 1.00 19.24 C ATOM 377 CG GLU A 24 61.145 -83.431 -6.560 1.00 27.76 C ATOM 378 CD GLU A 24 62.600 -83.372 -7.015 1.00 32.92 C ATOM 379 OE1 GLU A 24 63.436 -82.989 -6.213 1.00 34.80 O ATOM 380 OE2 GLU A 24 62.856 -83.711 -8.158 1.00 36.51 O ATOM 381 H GLU A 24 60.164 -81.782 -2.985 1.00 0.00 H ATOM 382 HA GLU A 24 58.918 -82.264 -5.477 1.00 0.00 H ATOM 383 HB2 GLU A 24 61.334 -81.732 -5.260 1.00 0.00 H ATOM 384 HB3 GLU A 24 61.599 -83.282 -4.469 1.00 0.00 H ATOM 385 HG2 GLU A 24 60.837 -84.463 -6.487 1.00 0.00 H ATOM 386 HG3 GLU A 24 60.525 -82.921 -7.282 1.00 0.00 H ATOM 387 N ASN A 25 59.337 -84.850 -3.496 1.00 9.43 N ATOM 388 CA ASN A 25 58.911 -86.234 -3.292 1.00 10.96 C ATOM 389 C ASN A 25 57.386 -86.285 -3.228 1.00 9.68 C ATOM 390 O ASN A 25 56.766 -87.191 -3.779 1.00 9.33 O ATOM 391 CB ASN A 25 59.498 -86.805 -2.001 1.00 16.78 C ATOM 392 CG ASN A 25 61.000 -87.004 -2.160 1.00 22.31 C ATOM 393 OD1 ASN A 25 61.627 -86.358 -3.000 1.00 25.66 O ATOM 394 ND2 ASN A 25 61.616 -87.871 -1.408 1.00 24.70 N ATOM 395 H ASN A 25 59.841 -84.377 -2.792 1.00 0.00 H ATOM 396 HA ASN A 25 59.243 -86.829 -4.129 1.00 0.00 H ATOM 397 HB2 ASN A 25 59.302 -86.123 -1.190 1.00 0.00 H ATOM 398 HB3 ASN A 25 59.031 -87.758 -1.799 1.00 0.00 H ATOM 399 HD21 ASN A 25 61.112 -88.390 -0.749 1.00 0.00 H ATOM 400 HD22 ASN A 25 62.583 -88.003 -1.501 1.00 0.00 H HETATM 401 N VAL A 26 56.789 -85.296 -2.564 1.00 6.52 N HETATM 402 CA VAL A 26 55.334 -85.235 -2.454 1.00 5.53 C HETATM 403 C VAL A 26 54.715 -85.072 -3.843 1.00 4.42 C HETATM 404 O VAL A 26 53.737 -85.746 -4.169 1.00 3.40 O HETATM 405 CB VAL A 26 54.897 -84.091 -1.536 1.00 3.86 C HETATM 406 CG1 VAL A 26 53.375 -83.936 -1.589 1.00 7.25 C HETATM 407 CG2 VAL A 26 55.340 -84.380 -0.100 1.00 8.12 C HETATM 408 H VAL A 26 57.337 -84.594 -2.150 1.00 0.00 H HETATM 409 HA VAL A 26 54.962 -86.175 -2.077 1.00 0.00 H HETATM 410 HB VAL A 26 55.356 -83.172 -1.873 1.00 0.00 H HETATM 411 HG11 VAL A 26 53.050 -83.298 -0.781 1.00 0.00 H HETATM 412 HG12 VAL A 26 52.911 -84.907 -1.491 1.00 0.00 H HETATM 413 HG13 VAL A 26 53.090 -83.495 -2.533 1.00 0.00 H HETATM 414 HG21 VAL A 26 54.696 -85.132 0.331 1.00 0.00 H HETATM 415 HG22 VAL A 26 55.279 -83.475 0.484 1.00 0.00 H HETATM 416 HG23 VAL A 26 56.359 -84.738 -0.103 1.00 0.00 H ATOM 417 N LYS A 27 55.293 -84.192 -4.675 1.00 2.64 N ATOM 418 CA LYS A 27 54.785 -83.986 -6.028 1.00 4.14 C ATOM 419 C LYS A 27 54.855 -85.302 -6.798 1.00 5.58 C ATOM 420 O LYS A 27 53.959 -85.631 -7.568 1.00 4.11 O ATOM 421 CB LYS A 27 55.641 -82.974 -6.793 1.00 3.97 C ATOM 422 CG LYS A 27 55.491 -81.538 -6.245 1.00 7.45 C ATOM 423 CD LYS A 27 55.571 -80.548 -7.429 1.00 9.02 C ATOM 424 CE LYS A 27 55.927 -79.142 -6.927 1.00 12.90 C ATOM 425 NZ LYS A 27 54.840 -78.641 -6.039 1.00 15.47 N ATOM 426 H LYS A 27 56.074 -83.685 -4.383 1.00 0.00 H ATOM 427 HA LYS A 27 53.764 -83.641 -5.989 1.00 0.00 H ATOM 428 HB2 LYS A 27 56.678 -83.272 -6.734 1.00 0.00 H ATOM 429 HB3 LYS A 27 55.332 -82.999 -7.830 1.00 0.00 H ATOM 430 HG2 LYS A 27 54.539 -81.393 -5.761 1.00 0.00 H ATOM 431 HG3 LYS A 27 56.310 -81.282 -5.584 1.00 0.00 H ATOM 432 HD2 LYS A 27 56.327 -80.876 -8.128 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.619 -80.514 -7.925 1.00 0.00 H ATOM 434 HE2 LYS A 27 56.856 -79.180 -6.376 1.00 0.00 H ATOM 435 HE3 LYS A 27 56.038 -78.477 -7.770 1.00 0.00 H ATOM 436 HZ1 LYS A 27 55.186 -77.830 -5.490 1.00 0.00 H ATOM 437 HZ2 LYS A 27 54.546 -79.400 -5.391 1.00 0.00 H ATOM 438 HZ3 LYS A 27 54.029 -78.345 -6.618 1.00 0.00 H ATOM 439 N ALA A 28 55.945 -86.037 -6.589 1.00 6.61 N ATOM 440 CA ALA A 28 56.136 -87.305 -7.282 1.00 7.74 C ATOM 441 C ALA A 28 55.038 -88.289 -6.898 1.00 9.17 C ATOM 442 O ALA A 28 54.548 -89.043 -7.738 1.00 11.45 O ATOM 443 CB ALA A 28 57.516 -87.891 -6.972 1.00 7.68 C ATOM 444 H ALA A 28 56.635 -85.716 -5.972 1.00 0.00 H ATOM 445 HA ALA A 28 56.072 -87.124 -8.346 1.00 0.00 H ATOM 446 HB1 ALA A 28 58.279 -87.177 -7.242 1.00 0.00 H ATOM 447 HB2 ALA A 28 57.657 -88.800 -7.539 1.00 0.00 H ATOM 448 HB3 ALA A 28 57.585 -88.110 -5.917 1.00 0.00 H ATOM 449 N LYS A 29 54.641 -88.265 -5.635 1.00 8.96 N ATOM 450 CA LYS A 29 53.581 -89.149 -5.169 1.00 7.90 C ATOM 451 C LYS A 29 52.260 -88.775 -5.847 1.00 6.92 C ATOM 452 O LYS A 29 51.498 -89.648 -6.252 1.00 6.87 O ATOM 453 CB LYS A 29 53.430 -89.039 -3.651 1.00 10.28 C ATOM 454 CG LYS A 29 54.645 -89.666 -2.964 1.00 14.94 C ATOM 455 CD LYS A 29 54.483 -89.550 -1.443 1.00 19.69 C ATOM 456 CE LYS A 29 55.694 -90.174 -0.721 1.00 22.63 C ATOM 457 NZ LYS A 29 55.371 -91.577 -0.335 1.00 24.98 N ATOM 458 H LYS A 29 55.053 -87.630 -5.011 1.00 0.00 H ATOM 459 HA LYS A 29 53.832 -90.165 -5.432 1.00 0.00 H ATOM 460 HB2 LYS A 29 53.352 -87.999 -3.371 1.00 0.00 H ATOM 461 HB3 LYS A 29 52.536 -89.560 -3.344 1.00 0.00 H ATOM 462 HG2 LYS A 29 54.721 -90.707 -3.242 1.00 0.00 H ATOM 463 HG3 LYS A 29 55.540 -89.144 -3.268 1.00 0.00 H ATOM 464 HD2 LYS A 29 54.399 -88.505 -1.175 1.00 0.00 H ATOM 465 HD3 LYS A 29 53.584 -90.067 -1.141 1.00 0.00 H ATOM 466 HE2 LYS A 29 56.560 -90.172 -1.369 1.00 0.00 H ATOM 467 HE3 LYS A 29 55.916 -89.600 0.169 1.00 0.00 H ATOM 468 HZ1 LYS A 29 54.450 -91.602 0.147 1.00 0.00 H ATOM 469 HZ2 LYS A 29 56.108 -91.938 0.305 1.00 0.00 H ATOM 470 HZ3 LYS A 29 55.329 -92.171 -1.187 1.00 0.00 H ATOM 471 N ILE A 30 52.022 -87.464 -6.015 1.00 4.57 N ATOM 472 CA ILE A 30 50.817 -86.979 -6.696 1.00 5.58 C ATOM 473 C ILE A 30 50.844 -87.416 -8.164 1.00 7.26 C ATOM 474 O ILE A 30 49.817 -87.804 -8.711 1.00 9.46 O ATOM 475 CB ILE A 30 50.698 -85.456 -6.567 1.00 5.36 C ATOM 476 CG1 ILE A 30 50.366 -85.134 -5.099 1.00 2.94 C ATOM 477 CG2 ILE A 30 49.581 -84.947 -7.495 1.00 2.78 C ATOM 478 CD1 ILE A 30 50.199 -83.627 -4.894 1.00 2.00 C ATOM 479 H ILE A 30 52.683 -86.814 -5.695 1.00 0.00 H ATOM 480 HA ILE A 30 49.936 -87.428 -6.250 1.00 0.00 H ATOM 481 HB ILE A 30 51.638 -84.997 -6.835 1.00 0.00 H ATOM 482 HG12 ILE A 30 49.447 -85.631 -4.825 1.00 0.00 H ATOM 483 HG13 ILE A 30 51.171 -85.492 -4.474 1.00 0.00 H ATOM 484 HG21 ILE A 30 49.901 -85.029 -8.524 1.00 0.00 H ATOM 485 HG22 ILE A 30 49.358 -83.915 -7.276 1.00 0.00 H ATOM 486 HG23 ILE A 30 48.693 -85.544 -7.349 1.00 0.00 H ATOM 487 HD11 ILE A 30 49.193 -83.339 -5.171 1.00 0.00 H ATOM 488 HD12 ILE A 30 50.910 -83.095 -5.508 1.00 0.00 H ATOM 489 HD13 ILE A 30 50.367 -83.386 -3.856 1.00 0.00 H ATOM 490 N GLN A 31 52.013 -87.359 -8.797 1.00 7.06 N ATOM 491 CA GLN A 31 52.134 -87.762 -10.201 1.00 8.67 C ATOM 492 C GLN A 31 51.726 -89.222 -10.343 1.00 10.90 C ATOM 493 O GLN A 31 51.015 -89.601 -11.275 1.00 9.63 O ATOM 494 CB GLN A 31 53.596 -87.604 -10.640 1.00 9.12 C ATOM 495 CG GLN A 31 53.766 -88.056 -12.095 1.00 10.76 C ATOM 496 CD GLN A 31 55.213 -87.861 -12.533 1.00 13.78 C ATOM 497 OE1 GLN A 31 56.052 -87.437 -11.737 1.00 14.48 O ATOM 498 NE2 GLN A 31 55.558 -88.147 -13.759 1.00 14.76 N ATOM 499 H GLN A 31 52.810 -87.041 -8.324 1.00 0.00 H ATOM 500 HA GLN A 31 51.496 -87.140 -10.809 1.00 0.00 H ATOM 501 HB2 GLN A 31 53.882 -86.564 -10.561 1.00 0.00 H ATOM 502 HB3 GLN A 31 54.225 -88.200 -9.998 1.00 0.00 H ATOM 503 HG2 GLN A 31 53.509 -89.102 -12.182 1.00 0.00 H ATOM 504 HG3 GLN A 31 53.119 -87.473 -12.733 1.00 0.00 H ATOM 505 HE21 GLN A 31 54.889 -88.484 -14.390 1.00 0.00 H ATOM 506 HE22 GLN A 31 56.486 -88.022 -14.048 1.00 0.00 H ATOM 507 N ASP A 32 52.206 -90.025 -9.422 1.00 10.93 N ATOM 508 CA ASP A 32 51.912 -91.448 -9.458 1.00 14.01 C ATOM 509 C ASP A 32 50.406 -91.692 -9.363 1.00 14.04 C ATOM 510 O ASP A 32 49.871 -92.587 -10.018 1.00 13.39 O ATOM 511 CB ASP A 32 52.624 -92.150 -8.297 1.00 18.01 C ATOM 512 CG ASP A 32 52.369 -93.655 -8.343 1.00 24.33 C ATOM 513 OD1 ASP A 32 51.410 -94.059 -8.979 1.00 26.29 O ATOM 514 OD2 ASP A 32 53.141 -94.383 -7.741 1.00 25.17 O ATOM 515 H ASP A 32 52.790 -89.654 -8.722 1.00 0.00 H ATOM 516 HA ASP A 32 52.276 -91.858 -10.388 1.00 0.00 H ATOM 517 HB2 ASP A 32 53.686 -91.966 -8.369 1.00 0.00 H ATOM 518 HB3 ASP A 32 52.256 -91.755 -7.362 1.00 0.00 H ATOM 519 N LYS A 33 49.738 -90.923 -8.508 1.00 14.22 N ATOM 520 CA LYS A 33 48.301 -91.093 -8.288 1.00 14.00 C ATOM 521 C LYS A 33 47.412 -90.414 -9.345 1.00 12.37 C ATOM 522 O LYS A 33 46.358 -90.950 -9.687 1.00 12.17 O ATOM 523 CB LYS A 33 47.914 -90.522 -6.920 1.00 18.62 C ATOM 524 CG LYS A 33 48.757 -91.166 -5.788 1.00 24.00 C ATOM 525 CD LYS A 33 47.852 -91.544 -4.608 1.00 27.61 C ATOM 526 CE LYS A 33 48.708 -92.050 -3.447 1.00 27.64 C ATOM 527 NZ LYS A 33 47.830 -92.372 -2.287 1.00 30.06 N ATOM 528 H LYS A 33 50.226 -90.254 -7.985 1.00 0.00 H ATOM 529 HA LYS A 33 48.074 -92.146 -8.306 1.00 0.00 H ATOM 530 HB2 LYS A 33 48.081 -89.454 -6.962 1.00 0.00 H ATOM 531 HB3 LYS A 33 46.865 -90.706 -6.746 1.00 0.00 H ATOM 532 HG2 LYS A 33 49.253 -92.056 -6.152 1.00 0.00 H ATOM 533 HG3 LYS A 33 49.498 -90.462 -5.446 1.00 0.00 H ATOM 534 HD2 LYS A 33 47.291 -90.676 -4.293 1.00 0.00 H ATOM 535 HD3 LYS A 33 47.170 -92.322 -4.918 1.00 0.00 H ATOM 536 HE2 LYS A 33 49.242 -92.937 -3.753 1.00 0.00 H ATOM 537 HE3 LYS A 33 49.414 -91.285 -3.163 1.00 0.00 H ATOM 538 HZ1 LYS A 33 47.010 -92.921 -2.615 1.00 0.00 H ATOM 539 HZ2 LYS A 33 47.503 -91.489 -1.844 1.00 0.00 H ATOM 540 HZ3 LYS A 33 48.363 -92.933 -1.593 1.00 0.00 H ATOM 541 N GLU A 34 47.771 -89.202 -9.789 1.00 10.11 N ATOM 542 CA GLU A 34 46.905 -88.441 -10.719 1.00 10.07 C ATOM 543 C GLU A 34 47.431 -88.271 -12.154 1.00 9.32 C ATOM 544 O GLU A 34 46.667 -87.933 -13.058 1.00 11.61 O ATOM 545 CB GLU A 34 46.651 -87.066 -10.085 1.00 14.77 C ATOM 546 CG GLU A 34 45.839 -87.258 -8.796 1.00 18.75 C ATOM 547 CD GLU A 34 44.414 -87.693 -9.123 1.00 22.28 C ATOM 548 OE1 GLU A 34 43.993 -87.476 -10.247 1.00 21.95 O ATOM 549 OE2 GLU A 34 43.766 -88.239 -8.245 1.00 25.19 O ATOM 550 H GLU A 34 48.581 -88.779 -9.428 1.00 0.00 H ATOM 551 HA GLU A 34 45.950 -88.939 -10.788 1.00 0.00 H ATOM 552 HB2 GLU A 34 47.601 -86.608 -9.843 1.00 0.00 H ATOM 553 HB3 GLU A 34 46.119 -86.447 -10.789 1.00 0.00 H ATOM 554 HG2 GLU A 34 46.334 -88.042 -8.242 1.00 0.00 H ATOM 555 HG3 GLU A 34 45.822 -86.338 -8.230 1.00 0.00 H ATOM 556 N GLY A 35 48.715 -88.537 -12.367 1.00 7.22 N ATOM 557 CA GLY A 35 49.293 -88.440 -13.713 1.00 6.29 C ATOM 558 C GLY A 35 49.681 -87.007 -14.100 1.00 6.93 C ATOM 559 O GLY A 35 49.981 -86.726 -15.260 1.00 7.41 O ATOM 560 H GLY A 35 49.287 -88.825 -11.622 1.00 0.00 H ATOM 561 HA2 GLY A 35 50.174 -89.062 -13.752 1.00 0.00 H ATOM 562 HA3 GLY A 35 48.573 -88.799 -14.436 1.00 0.00 H ATOM 563 N ILE A 36 49.665 -86.114 -13.122 1.00 5.86 N ATOM 564 CA ILE A 36 50.010 -84.710 -13.367 1.00 6.07 C ATOM 565 C ILE A 36 51.535 -84.521 -13.253 1.00 6.36 C ATOM 566 O ILE A 36 52.087 -84.732 -12.172 1.00 6.18 O ATOM 567 CB ILE A 36 49.324 -83.832 -12.311 1.00 7.47 C ATOM 568 CG1 ILE A 36 47.812 -84.153 -12.237 1.00 8.52 C ATOM 569 CG2 ILE A 36 49.507 -82.353 -12.685 1.00 7.36 C ATOM 570 CD1 ILE A 36 47.271 -83.774 -10.854 1.00 9.49 C ATOM 571 H ILE A 36 49.401 -86.395 -12.216 1.00 0.00 H ATOM 572 HA ILE A 36 49.657 -84.417 -14.337 1.00 0.00 H ATOM 573 HB ILE A 36 49.782 -84.018 -11.349 1.00 0.00 H ATOM 574 HG12 ILE A 36 47.282 -83.593 -12.995 1.00 0.00 H ATOM 575 HG13 ILE A 36 47.650 -85.207 -12.399 1.00 0.00 H ATOM 576 HG21 ILE A 36 48.852 -82.110 -13.509 1.00 0.00 H ATOM 577 HG22 ILE A 36 50.530 -82.170 -12.979 1.00 0.00 H ATOM 578 HG23 ILE A 36 49.258 -81.736 -11.839 1.00 0.00 H ATOM 579 HD11 ILE A 36 47.831 -84.293 -10.091 1.00 0.00 H ATOM 580 HD12 ILE A 36 46.229 -84.052 -10.787 1.00 0.00 H ATOM 581 HD13 ILE A 36 47.368 -82.708 -10.709 1.00 0.00 H ATOM 582 N PRO A 37 52.243 -84.132 -14.303 1.00 8.65 N ATOM 583 CA PRO A 37 53.724 -83.939 -14.205 1.00 9.18 C ATOM 584 C PRO A 37 54.106 -82.886 -13.132 1.00 9.85 C ATOM 585 O PRO A 37 53.488 -81.824 -13.067 1.00 8.51 O ATOM 586 CB PRO A 37 54.154 -83.489 -15.614 1.00 11.42 C ATOM 587 CG PRO A 37 53.024 -83.873 -16.520 1.00 9.27 C ATOM 588 CD PRO A 37 51.752 -83.851 -15.667 1.00 8.33 C ATOM 589 HA PRO A 37 54.163 -84.879 -13.961 1.00 0.00 H ATOM 590 HB2 PRO A 37 54.304 -82.415 -15.637 1.00 0.00 H ATOM 591 HB3 PRO A 37 55.060 -83.997 -15.913 1.00 0.00 H ATOM 592 HG2 PRO A 37 52.943 -83.171 -17.341 1.00 0.00 H ATOM 593 HG3 PRO A 37 53.179 -84.871 -16.905 1.00 0.00 H ATOM 594 HD2 PRO A 37 51.275 -82.879 -15.701 1.00 0.00 H ATOM 595 HD3 PRO A 37 51.079 -84.626 -15.994 1.00 0.00 H ATOM 596 N PRO A 38 55.100 -83.157 -12.287 1.00 8.71 N ATOM 597 CA PRO A 38 55.531 -82.201 -11.208 1.00 9.08 C ATOM 598 C PRO A 38 55.765 -80.760 -11.691 1.00 9.28 C ATOM 599 O PRO A 38 55.576 -79.822 -10.917 1.00 6.50 O ATOM 600 CB PRO A 38 56.848 -82.796 -10.688 1.00 10.31 C ATOM 601 CG PRO A 38 56.755 -84.256 -10.967 1.00 10.81 C ATOM 602 CD PRO A 38 55.914 -84.399 -12.241 1.00 12.00 C ATOM 603 HA PRO A 38 54.781 -82.163 -10.441 1.00 0.00 H ATOM 604 HB2 PRO A 38 57.692 -82.366 -11.217 1.00 0.00 H ATOM 605 HB3 PRO A 38 56.947 -82.624 -9.629 1.00 0.00 H ATOM 606 HG2 PRO A 38 57.743 -84.675 -11.119 1.00 0.00 H ATOM 607 HG3 PRO A 38 56.258 -84.760 -10.149 1.00 0.00 H ATOM 608 HD2 PRO A 38 56.549 -84.470 -13.115 1.00 0.00 H ATOM 609 HD3 PRO A 38 55.277 -85.264 -12.156 1.00 0.00 H ATOM 610 N ASP A 39 56.197 -80.568 -12.927 1.00 11.20 N ATOM 611 CA ASP A 39 56.465 -79.212 -13.411 1.00 14.96 C ATOM 612 C ASP A 39 55.180 -78.412 -13.619 1.00 13.99 C ATOM 613 O ASP A 39 55.223 -77.188 -13.739 1.00 13.75 O ATOM 614 CB ASP A 39 57.291 -79.253 -14.701 1.00 24.16 C ATOM 615 CG ASP A 39 58.713 -79.721 -14.403 1.00 31.06 C ATOM 616 OD1 ASP A 39 59.164 -79.516 -13.288 1.00 35.55 O ATOM 617 OD2 ASP A 39 59.329 -80.282 -15.295 1.00 34.22 O ATOM 618 H ASP A 39 56.364 -81.342 -13.512 1.00 0.00 H ATOM 619 HA ASP A 39 57.051 -78.718 -12.649 1.00 0.00 H ATOM 620 HB2 ASP A 39 56.832 -79.935 -15.401 1.00 0.00 H ATOM 621 HB3 ASP A 39 57.317 -78.247 -15.094 1.00 0.00 H ATOM 622 N GLN A 40 54.038 -79.098 -13.673 1.00 11.60 N ATOM 623 CA GLN A 40 52.752 -78.419 -13.882 1.00 10.76 C ATOM 624 C GLN A 40 51.991 -78.233 -12.572 1.00 8.01 C ATOM 625 O GLN A 40 50.862 -77.743 -12.568 1.00 8.96 O ATOM 626 CB GLN A 40 51.881 -79.216 -14.855 1.00 11.14 C ATOM 627 CG GLN A 40 52.490 -79.150 -16.252 1.00 14.85 C ATOM 628 CD GLN A 40 51.593 -79.876 -17.249 1.00 16.11 C ATOM 629 OE1 GLN A 40 50.899 -80.826 -16.885 1.00 20.52 O ATOM 630 NE2 GLN A 40 51.563 -79.482 -18.492 1.00 18.16 N ATOM 631 H GLN A 40 54.054 -80.071 -13.560 1.00 0.00 H ATOM 632 HA GLN A 40 52.937 -77.441 -14.307 1.00 0.00 H ATOM 633 HB2 GLN A 40 51.828 -80.243 -14.525 1.00 0.00 H ATOM 634 HB3 GLN A 40 50.888 -78.795 -14.880 1.00 0.00 H ATOM 635 HG2 GLN A 40 52.591 -78.113 -16.531 1.00 0.00 H ATOM 636 HG3 GLN A 40 53.463 -79.615 -16.247 1.00 0.00 H ATOM 637 HE21 GLN A 40 52.115 -78.724 -18.779 1.00 0.00 H ATOM 638 HE22 GLN A 40 50.988 -79.943 -19.139 1.00 0.00 H ATOM 639 N GLN A 41 52.594 -78.661 -11.469 1.00 6.52 N ATOM 640 CA GLN A 41 51.939 -78.574 -10.158 1.00 3.87 C ATOM 641 C GLN A 41 52.535 -77.506 -9.236 1.00 4.79 C ATOM 642 O GLN A 41 53.752 -77.366 -9.117 1.00 6.34 O ATOM 643 CB GLN A 41 52.064 -79.932 -9.460 1.00 4.20 C ATOM 644 CG GLN A 41 51.118 -80.942 -10.099 1.00 3.20 C ATOM 645 CD GLN A 41 51.210 -82.268 -9.350 1.00 4.89 C ATOM 646 OE1 GLN A 41 50.841 -82.347 -8.180 1.00 5.21 O ATOM 647 NE2 GLN A 41 51.686 -83.319 -9.960 1.00 7.13 N ATOM 648 H GLN A 41 53.482 -79.070 -11.547 1.00 0.00 H ATOM 649 HA GLN A 41 50.887 -78.365 -10.292 1.00 0.00 H ATOM 650 HB2 GLN A 41 53.074 -80.287 -9.567 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.827 -79.831 -8.411 1.00 0.00 H ATOM 652 HG2 GLN A 41 50.107 -80.569 -10.052 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.407 -81.105 -11.124 1.00 0.00 H ATOM 654 HE21 GLN A 41 51.981 -83.252 -10.892 1.00 0.00 H ATOM 655 HE22 GLN A 41 51.747 -84.174 -9.486 1.00 0.00 H ATOM 656 N ARG A 42 51.636 -76.809 -8.532 1.00 5.73 N ATOM 657 CA ARG A 42 52.011 -75.798 -7.540 1.00 6.97 C ATOM 658 C ARG A 42 51.319 -76.144 -6.222 1.00 7.15 C ATOM 659 O ARG A 42 50.099 -76.285 -6.182 1.00 7.33 O ATOM 660 CB ARG A 42 51.592 -74.393 -7.975 1.00 13.23 C ATOM 661 CG ARG A 42 52.486 -73.902 -9.109 1.00 21.27 C ATOM 662 CD ARG A 42 52.043 -72.497 -9.522 1.00 26.14 C ATOM 663 NE ARG A 42 52.879 -71.995 -10.608 1.00 32.26 N ATOM 664 CZ ARG A 42 52.995 -70.691 -10.837 1.00 34.32 C ATOM 665 NH1 ARG A 42 52.235 -69.846 -10.195 1.00 35.30 N ATOM 666 NH2 ARG A 42 53.868 -70.254 -11.704 1.00 36.39 N ATOM 667 H ARG A 42 50.686 -77.011 -8.657 1.00 0.00 H ATOM 668 HA ARG A 42 53.076 -75.820 -7.392 1.00 0.00 H ATOM 669 HB2 ARG A 42 50.579 -74.423 -8.327 1.00 0.00 H ATOM 670 HB3 ARG A 42 51.666 -73.715 -7.139 1.00 0.00 H ATOM 671 HG2 ARG A 42 53.512 -73.878 -8.776 1.00 0.00 H ATOM 672 HG3 ARG A 42 52.392 -74.568 -9.953 1.00 0.00 H ATOM 673 HD2 ARG A 42 51.015 -72.530 -9.851 1.00 0.00 H ATOM 674 HD3 ARG A 42 52.122 -71.836 -8.670 1.00 0.00 H ATOM 675 HE ARG A 42 53.363 -72.630 -11.176 1.00 0.00 H ATOM 676 HH11 ARG A 42 51.565 -70.180 -9.531 1.00 0.00 H ATOM 677 HH12 ARG A 42 52.323 -68.864 -10.365 1.00 0.00 H ATOM 678 HH21 ARG A 42 54.450 -70.901 -12.196 1.00 0.00 H ATOM 679 HH22 ARG A 42 53.954 -69.273 -11.875 1.00 0.00 H ATOM 680 N LEU A 43 52.089 -76.299 -5.146 1.00 4.65 N ATOM 681 CA LEU A 43 51.524 -76.652 -3.836 1.00 3.51 C ATOM 682 C LEU A 43 51.523 -75.449 -2.903 1.00 5.56 C ATOM 683 O LEU A 43 52.533 -74.765 -2.740 1.00 4.19 O ATOM 684 CB LEU A 43 52.340 -77.803 -3.232 1.00 3.74 C ATOM 685 CG LEU A 43 52.130 -79.114 -4.004 1.00 6.32 C ATOM 686 CD1 LEU A 43 53.126 -80.151 -3.478 1.00 9.55 C ATOM 687 CD2 LEU A 43 50.698 -79.639 -3.790 1.00 6.41 C ATOM 688 H LEU A 43 53.059 -76.183 -5.235 1.00 0.00 H ATOM 689 HA LEU A 43 50.503 -76.971 -3.963 1.00 0.00 H ATOM 690 HB2 LEU A 43 53.390 -77.547 -3.240 1.00 0.00 H ATOM 691 HB3 LEU A 43 52.005 -77.923 -2.214 1.00 0.00 H ATOM 692 HG LEU A 43 52.305 -78.946 -5.058 1.00 0.00 H ATOM 693 HD11 LEU A 43 52.955 -81.097 -3.971 1.00 0.00 H ATOM 694 HD12 LEU A 43 52.992 -80.271 -2.413 1.00 0.00 H ATOM 695 HD13 LEU A 43 54.134 -79.818 -3.678 1.00 0.00 H ATOM 696 HD21 LEU A 43 50.663 -80.696 -4.014 1.00 0.00 H ATOM 697 HD22 LEU A 43 50.018 -79.119 -4.443 1.00 0.00 H ATOM 698 HD23 LEU A 43 50.400 -79.483 -2.763 1.00 0.00 H ATOM 699 N ILE A 44 50.362 -75.202 -2.296 1.00 4.58 N ATOM 700 CA ILE A 44 50.188 -74.080 -1.371 1.00 5.55 C ATOM 701 C ILE A 44 49.705 -74.578 -0.009 1.00 5.46 C ATOM 702 O ILE A 44 48.813 -75.422 0.082 1.00 6.04 O ATOM 703 CB ILE A 44 49.157 -73.077 -1.950 1.00 6.80 C ATOM 704 CG1 ILE A 44 49.811 -72.134 -3.001 1.00 10.31 C ATOM 705 CG2 ILE A 44 48.551 -72.211 -0.823 1.00 7.39 C ATOM 706 CD1 ILE A 44 49.690 -72.710 -4.413 1.00 13.90 C ATOM 707 H ILE A 44 49.596 -75.783 -2.484 1.00 0.00 H ATOM 708 HA ILE A 44 51.131 -73.575 -1.231 1.00 0.00 H ATOM 709 HB ILE A 44 48.358 -73.637 -2.417 1.00 0.00 H ATOM 710 HG12 ILE A 44 49.314 -71.175 -2.961 1.00 0.00 H ATOM 711 HG13 ILE A 44 50.851 -71.981 -2.778 1.00 0.00 H ATOM 712 HG21 ILE A 44 48.069 -71.344 -1.252 1.00 0.00 H ATOM 713 HG22 ILE A 44 49.335 -71.891 -0.153 1.00 0.00 H ATOM 714 HG23 ILE A 44 47.824 -72.792 -0.275 1.00 0.00 H ATOM 715 HD11 ILE A 44 50.296 -73.602 -4.483 1.00 0.00 H ATOM 716 HD12 ILE A 44 50.043 -71.981 -5.127 1.00 0.00 H ATOM 717 HD13 ILE A 44 48.660 -72.953 -4.622 1.00 0.00 H ATOM 718 N PHE A 45 50.281 -74.002 1.043 1.00 6.75 N ATOM 719 CA PHE A 45 49.893 -74.332 2.411 1.00 4.70 C ATOM 720 C PHE A 45 49.853 -73.054 3.233 1.00 6.34 C ATOM 721 O PHE A 45 50.819 -72.292 3.263 1.00 5.45 O ATOM 722 CB PHE A 45 50.869 -75.331 3.031 1.00 5.51 C ATOM 723 CG PHE A 45 50.470 -75.608 4.463 1.00 5.98 C ATOM 724 CD1 PHE A 45 49.404 -76.473 4.738 1.00 6.86 C ATOM 725 CD2 PHE A 45 51.169 -75.003 5.515 1.00 5.87 C ATOM 726 CE1 PHE A 45 49.036 -76.732 6.064 1.00 6.68 C ATOM 727 CE2 PHE A 45 50.801 -75.262 6.840 1.00 6.64 C ATOM 728 CZ PHE A 45 49.734 -76.126 7.115 1.00 6.84 C ATOM 729 H PHE A 45 50.962 -73.316 0.896 1.00 0.00 H ATOM 730 HA PHE A 45 48.900 -74.770 2.402 1.00 0.00 H ATOM 731 HB2 PHE A 45 50.839 -76.252 2.469 1.00 0.00 H ATOM 732 HB3 PHE A 45 51.866 -74.925 3.006 1.00 0.00 H ATOM 733 HD1 PHE A 45 48.864 -76.939 3.926 1.00 0.00 H ATOM 734 HD2 PHE A 45 51.992 -74.336 5.304 1.00 0.00 H ATOM 735 HE1 PHE A 45 48.213 -77.399 6.276 1.00 0.00 H ATOM 736 HE2 PHE A 45 51.339 -74.795 7.651 1.00 0.00 H ATOM 737 HZ PHE A 45 49.450 -76.326 8.137 1.00 0.00 H ATOM 738 N ALA A 46 48.731 -72.823 3.894 1.00 6.53 N ATOM 739 CA ALA A 46 48.562 -71.635 4.714 1.00 7.15 C ATOM 740 C ALA A 46 48.946 -70.368 3.948 1.00 9.00 C ATOM 741 O ALA A 46 49.500 -69.428 4.518 1.00 11.15 O ATOM 742 CB ALA A 46 49.380 -71.773 5.999 1.00 8.99 C ATOM 743 H ALA A 46 48.000 -73.472 3.838 1.00 0.00 H ATOM 744 HA ALA A 46 47.519 -71.563 4.986 1.00 0.00 H ATOM 745 HB1 ALA A 46 48.933 -72.526 6.632 1.00 0.00 H ATOM 746 HB2 ALA A 46 49.394 -70.827 6.520 1.00 0.00 H ATOM 747 HB3 ALA A 46 50.391 -72.064 5.754 1.00 0.00 H ATOM 748 N GLY A 47 48.586 -70.332 2.662 1.00 9.35 N ATOM 749 CA GLY A 47 48.834 -69.149 1.835 1.00 11.68 C ATOM 750 C GLY A 47 50.252 -69.048 1.264 1.00 11.14 C ATOM 751 O GLY A 47 50.554 -68.077 0.571 1.00 13.93 O ATOM 752 H GLY A 47 48.103 -71.091 2.275 1.00 0.00 H ATOM 753 HA2 GLY A 47 48.140 -69.140 1.008 1.00 0.00 H ATOM 754 HA3 GLY A 47 48.647 -68.273 2.440 1.00 0.00 H ATOM 755 N LYS A 48 51.133 -70.015 1.551 1.00 10.47 N ATOM 756 CA LYS A 48 52.516 -69.949 1.042 1.00 8.82 C ATOM 757 C LYS A 48 52.794 -71.045 0.009 1.00 7.68 C ATOM 758 O LYS A 48 52.391 -72.193 0.187 1.00 6.47 O ATOM 759 CB LYS A 48 53.505 -70.129 2.195 1.00 9.74 C ATOM 760 CG LYS A 48 53.149 -69.185 3.348 1.00 14.14 C ATOM 761 CD LYS A 48 54.147 -69.368 4.499 1.00 16.32 C ATOM 762 CE LYS A 48 54.010 -70.772 5.105 1.00 20.04 C ATOM 763 NZ LYS A 48 54.532 -70.761 6.501 1.00 23.92 N ATOM 764 H LYS A 48 50.871 -70.762 2.123 1.00 0.00 H ATOM 765 HA LYS A 48 52.695 -68.988 0.581 1.00 0.00 H ATOM 766 HB2 LYS A 48 53.450 -71.157 2.520 1.00 0.00 H ATOM 767 HB3 LYS A 48 54.511 -69.925 1.858 1.00 0.00 H ATOM 768 HG2 LYS A 48 53.190 -68.161 3.003 1.00 0.00 H ATOM 769 HG3 LYS A 48 52.152 -69.401 3.697 1.00 0.00 H ATOM 770 HD2 LYS A 48 55.152 -69.237 4.124 1.00 0.00 H ATOM 771 HD3 LYS A 48 53.950 -68.630 5.262 1.00 0.00 H ATOM 772 HE2 LYS A 48 52.971 -71.069 5.114 1.00 0.00 H ATOM 773 HE3 LYS A 48 54.580 -71.475 4.518 1.00 0.00 H ATOM 774 HZ1 LYS A 48 54.640 -69.779 6.824 1.00 0.00 H ATOM 775 HZ2 LYS A 48 55.456 -71.240 6.529 1.00 0.00 H ATOM 776 HZ3 LYS A 48 53.865 -71.257 7.125 1.00 0.00 H ATOM 777 N GLN A 49 53.519 -70.684 -1.054 1.00 8.89 N ATOM 778 CA GLN A 49 53.882 -71.653 -2.089 1.00 7.18 C ATOM 779 C GLN A 49 55.067 -72.463 -1.568 1.00 8.23 C ATOM 780 O GLN A 49 56.056 -71.897 -1.101 1.00 9.70 O ATOM 781 CB GLN A 49 54.233 -70.905 -3.378 1.00 11.67 C ATOM 782 CG GLN A 49 54.311 -71.884 -4.554 1.00 15.82 C ATOM 783 CD GLN A 49 54.413 -71.114 -5.868 1.00 20.21 C ATOM 784 OE1 GLN A 49 53.406 -70.633 -6.386 1.00 23.23 O ATOM 785 NE2 GLN A 49 55.577 -70.970 -6.441 1.00 20.67 N ATOM 786 H GLN A 49 53.839 -69.760 -1.137 1.00 0.00 H ATOM 787 HA GLN A 49 53.046 -72.318 -2.268 1.00 0.00 H ATOM 788 HB2 GLN A 49 53.461 -70.169 -3.548 1.00 0.00 H ATOM 789 HB3 GLN A 49 55.183 -70.406 -3.256 1.00 0.00 H ATOM 790 HG2 GLN A 49 55.179 -72.515 -4.438 1.00 0.00 H ATOM 791 HG3 GLN A 49 53.422 -72.497 -4.569 1.00 0.00 H ATOM 792 HE21 GLN A 49 56.378 -71.356 -6.028 1.00 0.00 H ATOM 793 HE22 GLN A 49 55.651 -70.475 -7.284 1.00 0.00 H ATOM 794 N LEU A 50 54.959 -73.786 -1.629 1.00 6.51 N ATOM 795 CA LEU A 50 56.025 -74.658 -1.137 1.00 7.41 C ATOM 796 C LEU A 50 57.079 -74.922 -2.216 1.00 8.27 C ATOM 797 O LEU A 50 56.748 -75.159 -3.378 1.00 8.34 O ATOM 798 CB LEU A 50 55.419 -75.983 -0.670 1.00 7.13 C ATOM 799 CG LEU A 50 54.255 -75.711 0.290 1.00 7.53 C ATOM 800 CD1 LEU A 50 53.602 -77.038 0.684 1.00 8.14 C ATOM 801 CD2 LEU A 50 54.768 -74.994 1.547 1.00 9.11 C ATOM 802 H LEU A 50 54.143 -74.184 -1.994 1.00 0.00 H ATOM 803 HA LEU A 50 56.506 -74.192 -0.290 1.00 0.00 H ATOM 804 HB2 LEU A 50 55.062 -76.549 -1.520 1.00 0.00 H ATOM 805 HB3 LEU A 50 56.181 -76.554 -0.168 1.00 0.00 H ATOM 806 HG LEU A 50 53.527 -75.090 -0.211 1.00 0.00 H ATOM 807 HD11 LEU A 50 54.321 -77.656 1.195 1.00 0.00 H ATOM 808 HD12 LEU A 50 53.254 -77.547 -0.202 1.00 0.00 H ATOM 809 HD13 LEU A 50 52.767 -76.846 1.338 1.00 0.00 H ATOM 810 HD21 LEU A 50 54.864 -73.938 1.344 1.00 0.00 H ATOM 811 HD22 LEU A 50 55.726 -75.394 1.823 1.00 0.00 H ATOM 812 HD23 LEU A 50 54.074 -75.139 2.360 1.00 0.00 H ATOM 813 N GLU A 51 58.360 -74.861 -1.820 1.00 9.43 N ATOM 814 CA GLU A 51 59.465 -75.080 -2.768 1.00 11.90 C ATOM 815 C GLU A 51 59.890 -76.548 -2.824 1.00 11.49 C ATOM 816 O GLU A 51 59.745 -77.291 -1.855 1.00 9.88 O ATOM 817 CB GLU A 51 60.664 -74.201 -2.406 1.00 16.56 C ATOM 818 CG GLU A 51 60.330 -72.737 -2.695 1.00 26.06 C ATOM 819 CD GLU A 51 61.519 -71.850 -2.338 1.00 29.86 C ATOM 820 OE1 GLU A 51 62.446 -72.354 -1.726 1.00 32.13 O ATOM 821 OE2 GLU A 51 61.484 -70.679 -2.682 1.00 33.44 O ATOM 822 H GLU A 51 58.565 -74.649 -0.886 1.00 0.00 H ATOM 823 HA GLU A 51 59.115 -74.808 -3.754 1.00 0.00 H ATOM 824 HB2 GLU A 51 60.899 -74.328 -1.360 1.00 0.00 H ATOM 825 HB3 GLU A 51 61.514 -74.492 -3.007 1.00 0.00 H ATOM 826 HG2 GLU A 51 60.111 -72.638 -3.749 1.00 0.00 H ATOM 827 HG3 GLU A 51 59.466 -72.429 -2.126 1.00 0.00 H ATOM 828 N ASP A 52 60.377 -76.954 -4.001 1.00 12.71 N ATOM 829 CA ASP A 52 60.780 -78.344 -4.229 1.00 16.56 C ATOM 830 C ASP A 52 62.035 -78.757 -3.442 1.00 15.83 C ATOM 831 O ASP A 52 62.278 -79.950 -3.256 1.00 17.21 O ATOM 832 CB ASP A 52 61.008 -78.567 -5.724 1.00 21.05 C ATOM 833 CG ASP A 52 59.680 -78.464 -6.461 1.00 25.12 C ATOM 834 OD1 ASP A 52 58.747 -77.938 -5.879 1.00 28.37 O ATOM 835 OD2 ASP A 52 59.615 -78.912 -7.594 1.00 25.82 O ATOM 836 H ASP A 52 60.437 -76.326 -4.743 1.00 0.00 H ATOM 837 HA ASP A 52 59.986 -78.989 -3.912 1.00 0.00 H ATOM 838 HB2 ASP A 52 61.689 -77.828 -6.111 1.00 0.00 H ATOM 839 HB3 ASP A 52 61.414 -79.548 -5.874 1.00 0.00 H ATOM 840 N GLY A 53 62.840 -77.796 -2.995 1.00 15.00 N ATOM 841 CA GLY A 53 64.071 -78.118 -2.249 1.00 11.77 C ATOM 842 C GLY A 53 63.871 -78.110 -0.725 1.00 11.10 C ATOM 843 O GLY A 53 64.829 -78.307 0.022 1.00 11.25 O ATOM 844 H GLY A 53 62.617 -76.859 -3.174 1.00 0.00 H ATOM 845 HA2 GLY A 53 64.419 -79.100 -2.543 1.00 0.00 H ATOM 846 HA3 GLY A 53 64.825 -77.390 -2.510 1.00 0.00 H ATOM 847 N ARG A 54 62.644 -77.895 -0.266 1.00 8.53 N ATOM 848 CA ARG A 54 62.364 -77.882 1.187 1.00 9.05 C ATOM 849 C ARG A 54 61.537 -79.111 1.608 1.00 8.96 C ATOM 850 O ARG A 54 60.978 -79.811 0.762 1.00 11.60 O ATOM 851 CB ARG A 54 61.584 -76.618 1.534 1.00 7.97 C ATOM 852 CG ARG A 54 62.387 -75.338 1.245 1.00 9.62 C ATOM 853 CD ARG A 54 63.729 -75.334 1.986 1.00 12.20 C ATOM 854 NE ARG A 54 64.278 -73.982 2.015 1.00 18.23 N ATOM 855 CZ ARG A 54 64.939 -73.482 0.974 1.00 22.08 C ATOM 856 NH1 ARG A 54 65.605 -74.275 0.178 1.00 25.50 N ATOM 857 NH2 ARG A 54 64.923 -72.197 0.748 1.00 23.38 N ATOM 858 H ARG A 54 61.906 -77.752 -0.902 1.00 0.00 H ATOM 859 HA ARG A 54 63.288 -77.898 1.741 1.00 0.00 H ATOM 860 HB2 ARG A 54 60.693 -76.603 0.934 1.00 0.00 H ATOM 861 HB3 ARG A 54 61.312 -76.642 2.579 1.00 0.00 H ATOM 862 HG2 ARG A 54 62.538 -75.214 0.183 1.00 0.00 H ATOM 863 HG3 ARG A 54 61.804 -74.494 1.583 1.00 0.00 H ATOM 864 HD2 ARG A 54 63.576 -75.673 2.998 1.00 0.00 H ATOM 865 HD3 ARG A 54 64.428 -75.990 1.488 1.00 0.00 H ATOM 866 HE ARG A 54 64.157 -73.431 2.816 1.00 0.00 H ATOM 867 HH11 ARG A 54 65.619 -75.259 0.350 1.00 0.00 H ATOM 868 HH12 ARG A 54 66.100 -73.896 -0.603 1.00 0.00 H ATOM 869 HH21 ARG A 54 64.414 -71.589 1.356 1.00 0.00 H ATOM 870 HH22 ARG A 54 65.422 -71.821 -0.033 1.00 0.00 H ATOM 871 N THR A 55 61.465 -79.371 2.933 1.00 9.05 N ATOM 872 CA THR A 55 60.698 -80.517 3.466 1.00 9.03 C ATOM 873 C THR A 55 59.411 -80.070 4.164 1.00 8.15 C ATOM 874 O THR A 55 59.220 -78.895 4.469 1.00 5.91 O ATOM 875 CB THR A 55 61.501 -81.306 4.505 1.00 11.15 C ATOM 876 OG1 THR A 55 61.764 -80.483 5.633 1.00 11.95 O ATOM 877 CG2 THR A 55 62.821 -81.779 3.894 1.00 11.71 C ATOM 878 H THR A 55 61.930 -78.777 3.555 1.00 0.00 H ATOM 879 HA THR A 55 60.440 -81.178 2.662 1.00 0.00 H ATOM 880 HB THR A 55 60.926 -82.169 4.806 1.00 0.00 H ATOM 881 HG1 THR A 55 62.404 -79.817 5.372 1.00 0.00 H ATOM 882 HG21 THR A 55 62.629 -82.238 2.936 1.00 0.00 H ATOM 883 HG22 THR A 55 63.282 -82.502 4.553 1.00 0.00 H ATOM 884 HG23 THR A 55 63.482 -80.935 3.764 1.00 0.00 H ATOM 885 N LEU A 56 58.545 -81.056 4.433 1.00 6.91 N ATOM 886 CA LEU A 56 57.278 -80.797 5.131 1.00 8.29 C ATOM 887 C LEU A 56 57.528 -80.200 6.516 1.00 8.05 C ATOM 888 O LEU A 56 56.822 -79.280 6.928 1.00 10.17 O ATOM 889 CB LEU A 56 56.475 -82.095 5.313 1.00 6.60 C ATOM 890 CG LEU A 56 56.100 -82.715 3.963 1.00 7.73 C ATOM 891 CD1 LEU A 56 55.464 -84.086 4.213 1.00 9.85 C ATOM 892 CD2 LEU A 56 55.093 -81.823 3.226 1.00 8.64 C ATOM 893 H LEU A 56 58.768 -81.972 4.152 1.00 0.00 H ATOM 894 HA LEU A 56 56.688 -80.096 4.573 1.00 0.00 H ATOM 895 HB2 LEU A 56 57.072 -82.802 5.868 1.00 0.00 H ATOM 896 HB3 LEU A 56 55.574 -81.879 5.868 1.00 0.00 H ATOM 897 HG LEU A 56 56.994 -82.848 3.372 1.00 0.00 H ATOM 898 HD11 LEU A 56 54.698 -83.996 4.969 1.00 0.00 H ATOM 899 HD12 LEU A 56 56.221 -84.778 4.549 1.00 0.00 H ATOM 900 HD13 LEU A 56 55.024 -84.451 3.296 1.00 0.00 H ATOM 901 HD21 LEU A 56 55.598 -80.978 2.799 1.00 0.00 H ATOM 902 HD22 LEU A 56 54.343 -81.477 3.922 1.00 0.00 H ATOM 903 HD23 LEU A 56 54.615 -82.390 2.441 1.00 0.00 H ATOM 904 N SER A 57 58.509 -80.736 7.254 1.00 8.92 N ATOM 905 CA SER A 57 58.765 -80.224 8.600 1.00 9.00 C ATOM 906 C SER A 57 59.175 -78.754 8.582 1.00 9.44 C ATOM 907 O SER A 57 58.907 -78.019 9.532 1.00 10.91 O ATOM 908 CB SER A 57 59.829 -81.048 9.327 1.00 10.32 C ATOM 909 OG SER A 57 61.047 -80.980 8.598 1.00 13.59 O ATOM 910 H SER A 57 59.031 -81.485 6.919 1.00 0.00 H ATOM 911 HA SER A 57 57.842 -80.295 9.157 1.00 0.00 H ATOM 912 HB2 SER A 57 59.978 -80.619 10.302 1.00 0.00 H ATOM 913 HB3 SER A 57 59.493 -82.075 9.392 1.00 0.00 H ATOM 914 HG SER A 57 61.593 -81.725 8.862 1.00 0.00 H ATOM 915 N ASP A 58 59.824 -78.330 7.513 1.00 9.11 N ATOM 916 CA ASP A 58 60.263 -76.942 7.410 1.00 7.91 C ATOM 917 C ASP A 58 59.063 -75.999 7.430 1.00 9.12 C ATOM 918 O ASP A 58 59.169 -74.856 7.874 1.00 8.61 O ATOM 919 CB ASP A 58 61.054 -76.739 6.116 1.00 8.41 C ATOM 920 CG ASP A 58 62.388 -77.472 6.196 1.00 11.50 C ATOM 921 OD1 ASP A 58 62.815 -77.767 7.300 1.00 10.05 O ATOM 922 OD2 ASP A 58 62.964 -77.729 5.151 1.00 11.70 O ATOM 923 H ASP A 58 60.025 -78.961 6.784 1.00 0.00 H ATOM 924 HA ASP A 58 60.903 -76.714 8.249 1.00 0.00 H ATOM 925 HB2 ASP A 58 60.485 -77.113 5.279 1.00 0.00 H ATOM 926 HB3 ASP A 58 61.236 -75.686 5.962 1.00 0.00 H ATOM 927 N TYR A 59 57.920 -76.487 6.943 1.00 7.97 N ATOM 928 CA TYR A 59 56.693 -75.684 6.903 1.00 8.45 C ATOM 929 C TYR A 59 55.758 -76.026 8.060 1.00 10.98 C ATOM 930 O TYR A 59 54.587 -75.646 8.052 1.00 12.95 O ATOM 931 CB TYR A 59 55.947 -75.915 5.590 1.00 7.94 C ATOM 932 CG TYR A 59 56.706 -75.266 4.463 1.00 6.91 C ATOM 933 CD1 TYR A 59 56.614 -73.883 4.270 1.00 4.59 C ATOM 934 CD2 TYR A 59 57.494 -76.041 3.611 1.00 6.98 C ATOM 935 CE1 TYR A 59 57.312 -73.274 3.221 1.00 5.39 C ATOM 936 CE2 TYR A 59 58.190 -75.433 2.564 1.00 6.52 C ATOM 937 CZ TYR A 59 58.100 -74.051 2.366 1.00 6.76 C ATOM 938 OH TYR A 59 58.790 -73.455 1.330 1.00 7.63 O ATOM 939 H TYR A 59 57.895 -77.410 6.614 1.00 0.00 H ATOM 940 HA TYR A 59 56.953 -74.638 6.985 1.00 0.00 H ATOM 941 HB2 TYR A 59 55.863 -76.976 5.404 1.00 0.00 H ATOM 942 HB3 TYR A 59 54.959 -75.482 5.655 1.00 0.00 H ATOM 943 HD1 TYR A 59 56.004 -73.285 4.930 1.00 0.00 H ATOM 944 HD2 TYR A 59 57.565 -77.108 3.760 1.00 0.00 H ATOM 945 HE1 TYR A 59 57.241 -72.207 3.071 1.00 0.00 H ATOM 946 HE2 TYR A 59 58.787 -76.031 1.906 1.00 0.00 H ATOM 947 HH TYR A 59 58.552 -72.525 1.311 1.00 0.00 H ATOM 948 N ASN A 60 56.276 -76.746 9.057 1.00 12.38 N ATOM 949 CA ASN A 60 55.497 -77.145 10.224 1.00 13.94 C ATOM 950 C ASN A 60 54.171 -77.792 9.834 1.00 14.16 C ATOM 951 O ASN A 60 53.151 -77.573 10.487 1.00 14.26 O ATOM 952 CB ASN A 60 55.239 -75.948 11.139 1.00 19.23 C ATOM 953 CG ASN A 60 56.564 -75.366 11.618 1.00 22.65 C ATOM 954 OD1 ASN A 60 57.426 -76.099 12.101 1.00 25.45 O ATOM 955 ND2 ASN A 60 56.779 -74.083 11.514 1.00 24.09 N ATOM 956 H ASN A 60 57.209 -77.021 9.006 1.00 0.00 H ATOM 957 HA ASN A 60 56.077 -77.871 10.773 1.00 0.00 H ATOM 958 HB2 ASN A 60 54.690 -75.193 10.596 1.00 0.00 H ATOM 959 HB3 ASN A 60 54.659 -76.268 11.993 1.00 0.00 H ATOM 960 HD21 ASN A 60 56.091 -73.500 11.130 1.00 0.00 H ATOM 961 HD22 ASN A 60 57.628 -73.703 11.820 1.00 0.00 H ATOM 962 N ILE A 61 54.196 -78.618 8.791 1.00 11.08 N ATOM 963 CA ILE A 61 52.985 -79.318 8.364 1.00 11.78 C ATOM 964 C ILE A 61 52.816 -80.531 9.273 1.00 13.74 C ATOM 965 O ILE A 61 53.717 -81.362 9.388 1.00 14.60 O ATOM 966 CB ILE A 61 53.100 -79.694 6.880 1.00 11.80 C ATOM 967 CG1 ILE A 61 53.140 -78.405 6.056 1.00 11.56 C ATOM 968 CG2 ILE A 61 51.891 -80.528 6.445 1.00 13.29 C ATOM 969 CD1 ILE A 61 53.408 -78.725 4.585 1.00 11.42 C ATOM 970 H ILE A 61 55.043 -78.786 8.326 1.00 0.00 H ATOM 971 HA ILE A 61 52.134 -78.666 8.510 1.00 0.00 H ATOM 972 HB ILE A 61 54.008 -80.256 6.721 1.00 0.00 H ATOM 973 HG12 ILE A 61 52.191 -77.896 6.144 1.00 0.00 H ATOM 974 HG13 ILE A 61 53.923 -77.765 6.432 1.00 0.00 H ATOM 975 HG21 ILE A 61 50.998 -79.932 6.535 1.00 0.00 H ATOM 976 HG22 ILE A 61 51.806 -81.404 7.069 1.00 0.00 H ATOM 977 HG23 ILE A 61 52.017 -80.833 5.416 1.00 0.00 H ATOM 978 HD11 ILE A 61 54.375 -79.198 4.489 1.00 0.00 H ATOM 979 HD12 ILE A 61 53.397 -77.810 4.010 1.00 0.00 H ATOM 980 HD13 ILE A 61 52.643 -79.391 4.216 1.00 0.00 H ATOM 981 N GLN A 62 51.672 -80.595 9.965 1.00 13.97 N ATOM 982 CA GLN A 62 51.389 -81.666 10.927 1.00 15.52 C ATOM 983 C GLN A 62 50.344 -82.649 10.400 1.00 13.94 C ATOM 984 O GLN A 62 49.710 -82.418 9.371 1.00 12.15 O ATOM 985 CB GLN A 62 50.893 -81.024 12.222 1.00 19.53 C ATOM 986 CG GLN A 62 52.055 -80.293 12.899 1.00 26.38 C ATOM 987 CD GLN A 62 51.571 -79.599 14.167 1.00 30.61 C ATOM 988 OE1 GLN A 62 51.247 -80.260 15.154 1.00 33.23 O ATOM 989 NE2 GLN A 62 51.503 -78.297 14.198 1.00 32.71 N ATOM 990 H GLN A 62 51.013 -79.880 9.849 1.00 0.00 H ATOM 991 HA GLN A 62 52.304 -82.206 11.124 1.00 0.00 H ATOM 992 HB2 GLN A 62 50.105 -80.319 11.996 1.00 0.00 H ATOM 993 HB3 GLN A 62 50.515 -81.788 12.884 1.00 0.00 H ATOM 994 HG2 GLN A 62 52.826 -81.005 13.152 1.00 0.00 H ATOM 995 HG3 GLN A 62 52.457 -79.556 12.220 1.00 0.00 H ATOM 996 HE21 GLN A 62 51.762 -77.774 13.411 1.00 0.00 H ATOM 997 HE22 GLN A 62 51.193 -77.841 15.008 1.00 0.00 H ATOM 998 N LYS A 63 50.204 -83.763 11.116 1.00 11.73 N ATOM 999 CA LYS A 63 49.257 -84.788 10.688 1.00 11.97 C ATOM 1000 C LYS A 63 47.872 -84.199 10.418 1.00 10.41 C ATOM 1001 O LYS A 63 47.407 -83.301 11.121 1.00 9.59 O ATOM 1002 CB LYS A 63 49.120 -85.921 11.708 1.00 13.73 C ATOM 1003 CG LYS A 63 48.735 -85.328 13.065 1.00 16.98 C ATOM 1004 CD LYS A 63 48.739 -86.430 14.126 1.00 20.19 C ATOM 1005 CE LYS A 63 48.357 -85.833 15.482 1.00 23.42 C ATOM 1006 NZ LYS A 63 48.139 -86.932 16.464 1.00 25.97 N ATOM 1007 H LYS A 63 50.766 -83.904 11.904 1.00 0.00 H ATOM 1008 HA LYS A 63 49.627 -85.222 9.770 1.00 0.00 H ATOM 1009 HB2 LYS A 63 48.351 -86.607 11.383 1.00 0.00 H ATOM 1010 HB3 LYS A 63 50.058 -86.446 11.808 1.00 0.00 H ATOM 1011 HG2 LYS A 63 49.447 -84.563 13.337 1.00 0.00 H ATOM 1012 HG3 LYS A 63 47.748 -84.895 13.001 1.00 0.00 H ATOM 1013 HD2 LYS A 63 48.024 -87.194 13.853 1.00 0.00 H ATOM 1014 HD3 LYS A 63 49.725 -86.865 14.190 1.00 0.00 H ATOM 1015 HE2 LYS A 63 49.154 -85.193 15.831 1.00 0.00 H ATOM 1016 HE3 LYS A 63 47.451 -85.256 15.380 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 47.617 -86.566 17.285 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 49.059 -87.306 16.776 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 47.589 -87.692 16.017 1.00 0.00 H ATOM 1020 N GLU A 64 47.241 -84.717 9.367 1.00 10.04 N ATOM 1021 CA GLU A 64 45.916 -84.274 8.932 1.00 10.94 C ATOM 1022 C GLU A 64 45.911 -82.843 8.407 1.00 9.74 C ATOM 1023 O GLU A 64 44.857 -82.210 8.344 1.00 9.42 O ATOM 1024 CB GLU A 64 44.832 -84.404 10.004 1.00 18.31 C ATOM 1025 CG GLU A 64 44.632 -85.881 10.347 1.00 24.16 C ATOM 1026 CD GLU A 64 43.402 -86.041 11.235 1.00 29.00 C ATOM 1027 OE1 GLU A 64 42.952 -85.045 11.776 1.00 31.72 O ATOM 1028 OE2 GLU A 64 42.927 -87.158 11.360 1.00 32.61 O ATOM 1029 H GLU A 64 47.690 -85.420 8.851 1.00 0.00 H ATOM 1030 HA GLU A 64 45.620 -84.864 8.079 1.00 0.00 H ATOM 1031 HB2 GLU A 64 45.135 -83.857 10.884 1.00 0.00 H ATOM 1032 HB3 GLU A 64 43.901 -83.996 9.641 1.00 0.00 H ATOM 1033 HG2 GLU A 64 44.491 -86.431 9.429 1.00 0.00 H ATOM 1034 HG3 GLU A 64 45.495 -86.256 10.879 1.00 0.00 H ATOM 1035 N SER A 65 47.058 -82.356 7.959 1.00 6.85 N ATOM 1036 CA SER A 65 47.140 -81.032 7.359 1.00 6.90 C ATOM 1037 C SER A 65 46.585 -81.121 5.945 1.00 4.72 C ATOM 1038 O SER A 65 46.707 -82.156 5.291 1.00 3.91 O ATOM 1039 CB SER A 65 48.590 -80.560 7.329 1.00 7.28 C ATOM 1040 OG SER A 65 49.008 -80.230 8.646 1.00 10.56 O ATOM 1041 H SER A 65 47.858 -82.918 8.010 1.00 0.00 H ATOM 1042 HA SER A 65 46.543 -80.325 7.918 1.00 0.00 H ATOM 1043 HB2 SER A 65 49.213 -81.355 6.953 1.00 0.00 H ATOM 1044 HB3 SER A 65 48.674 -79.701 6.676 1.00 0.00 H ATOM 1045 HG SER A 65 49.917 -79.926 8.602 1.00 0.00 H ATOM 1046 N THR A 66 45.979 -80.029 5.464 1.00 4.48 N ATOM 1047 CA THR A 66 45.416 -79.990 4.115 1.00 3.80 C ATOM 1048 C THR A 66 46.216 -79.013 3.256 1.00 4.60 C ATOM 1049 O THR A 66 46.328 -77.830 3.577 1.00 5.33 O ATOM 1050 CB THR A 66 43.954 -79.537 4.156 1.00 2.85 C ATOM 1051 OG1 THR A 66 43.200 -80.446 4.946 1.00 2.15 O ATOM 1052 CG2 THR A 66 43.386 -79.505 2.735 1.00 3.40 C ATOM 1053 H THR A 66 45.916 -79.229 6.022 1.00 0.00 H ATOM 1054 HA THR A 66 45.466 -80.976 3.664 1.00 0.00 H ATOM 1055 HB THR A 66 43.896 -78.548 4.584 1.00 0.00 H ATOM 1056 HG1 THR A 66 42.272 -80.213 4.861 1.00 0.00 H ATOM 1057 HG21 THR A 66 43.787 -78.654 2.206 1.00 0.00 H ATOM 1058 HG22 THR A 66 42.309 -79.428 2.778 1.00 0.00 H ATOM 1059 HG23 THR A 66 43.661 -80.413 2.218 1.00 0.00 H ATOM 1060 N LEU A 67 46.725 -79.515 2.135 1.00 4.17 N ATOM 1061 CA LEU A 67 47.467 -78.690 1.184 1.00 3.85 C ATOM 1062 C LEU A 67 46.563 -78.438 -0.009 1.00 3.80 C ATOM 1063 O LEU A 67 45.633 -79.201 -0.273 1.00 5.54 O ATOM 1064 CB LEU A 67 48.728 -79.401 0.688 1.00 7.18 C ATOM 1065 CG LEU A 67 49.595 -79.882 1.870 1.00 9.67 C ATOM 1066 CD1 LEU A 67 49.171 -81.280 2.336 1.00 8.12 C ATOM 1067 CD2 LEU A 67 51.067 -79.928 1.443 1.00 11.66 C ATOM 1068 H LEU A 67 46.560 -80.454 1.915 1.00 0.00 H ATOM 1069 HA LEU A 67 47.737 -77.748 1.641 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.441 -80.241 0.077 1.00 0.00 H ATOM 1071 HB3 LEU A 67 49.296 -78.708 0.084 1.00 0.00 H ATOM 1072 HG LEU A 67 49.500 -79.214 2.708 1.00 0.00 H ATOM 1073 HD11 LEU A 67 48.228 -81.216 2.856 1.00 0.00 H ATOM 1074 HD12 LEU A 67 49.920 -81.678 3.003 1.00 0.00 H ATOM 1075 HD13 LEU A 67 49.068 -81.934 1.483 1.00 0.00 H ATOM 1076 HD21 LEU A 67 51.167 -80.529 0.551 1.00 0.00 H ATOM 1077 HD22 LEU A 67 51.658 -80.359 2.237 1.00 0.00 H ATOM 1078 HD23 LEU A 67 51.413 -78.923 1.242 1.00 0.00 H ATOM 1079 N HIS A 68 46.852 -77.366 -0.742 1.00 2.94 N ATOM 1080 CA HIS A 68 46.079 -77.015 -1.927 1.00 4.17 C ATOM 1081 C HIS A 68 46.948 -77.193 -3.163 1.00 5.32 C ATOM 1082 O HIS A 68 48.104 -76.769 -3.185 1.00 7.70 O ATOM 1083 CB HIS A 68 45.620 -75.557 -1.839 1.00 5.57 C ATOM 1084 CG HIS A 68 44.598 -75.412 -0.748 1.00 9.95 C ATOM 1085 ND1 HIS A 68 44.954 -75.118 0.558 1.00 13.74 N ATOM 1086 CD2 HIS A 68 43.229 -75.518 -0.749 1.00 12.79 C ATOM 1087 CE1 HIS A 68 43.824 -75.058 1.284 1.00 14.75 C ATOM 1088 NE2 HIS A 68 42.742 -75.294 0.536 1.00 16.30 N ATOM 1089 H HIS A 68 47.609 -76.801 -0.490 1.00 0.00 H ATOM 1090 HA HIS A 68 45.214 -77.659 -2.006 1.00 0.00 H ATOM 1091 HB2 HIS A 68 46.471 -74.930 -1.615 1.00 0.00 H ATOM 1092 HB3 HIS A 68 45.194 -75.252 -2.783 1.00 0.00 H ATOM 1093 HD1 HIS A 68 45.865 -74.977 0.892 1.00 0.00 H ATOM 1094 HD2 HIS A 68 42.622 -75.742 -1.614 1.00 0.00 H ATOM 1095 HE1 HIS A 68 43.796 -74.846 2.342 1.00 0.00 H ATOM 1096 N LEU A 69 46.394 -77.828 -4.192 1.00 5.29 N ATOM 1097 CA LEU A 69 47.128 -78.067 -5.434 1.00 3.97 C ATOM 1098 C LEU A 69 46.601 -77.125 -6.508 1.00 5.07 C ATOM 1099 O LEU A 69 45.391 -77.010 -6.702 1.00 4.34 O ATOM 1100 CB LEU A 69 46.922 -79.523 -5.895 1.00 6.08 C ATOM 1101 CG LEU A 69 47.674 -79.826 -7.199 1.00 7.37 C ATOM 1102 CD1 LEU A 69 49.176 -79.940 -6.936 1.00 6.87 C ATOM 1103 CD2 LEU A 69 47.170 -81.153 -7.774 1.00 9.96 C ATOM 1104 H LEU A 69 45.473 -78.149 -4.115 1.00 0.00 H ATOM 1105 HA LEU A 69 48.180 -77.874 -5.289 1.00 0.00 H ATOM 1106 HB2 LEU A 69 47.272 -80.190 -5.122 1.00 0.00 H ATOM 1107 HB3 LEU A 69 45.866 -79.693 -6.050 1.00 0.00 H ATOM 1108 HG LEU A 69 47.496 -79.044 -7.910 1.00 0.00 H ATOM 1109 HD11 LEU A 69 49.654 -80.360 -7.802 1.00 0.00 H ATOM 1110 HD12 LEU A 69 49.347 -80.586 -6.089 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.589 -78.963 -6.738 1.00 0.00 H ATOM 1112 HD21 LEU A 69 47.636 -81.330 -8.732 1.00 0.00 H ATOM 1113 HD22 LEU A 69 46.098 -81.109 -7.898 1.00 0.00 H ATOM 1114 HD23 LEU A 69 47.422 -81.957 -7.098 1.00 0.00 H ATOM 1115 N VAL A 70 47.522 -76.463 -7.228 1.00 4.29 N ATOM 1116 CA VAL A 70 47.197 -75.542 -8.311 1.00 6.26 C ATOM 1117 C VAL A 70 47.858 -76.069 -9.578 1.00 9.22 C ATOM 1118 O VAL A 70 48.944 -76.644 -9.539 1.00 9.36 O ATOM 1119 CB VAL A 70 47.708 -74.139 -7.947 1.00 8.69 C ATOM 1120 CG1 VAL A 70 47.996 -73.297 -9.198 1.00 9.76 C ATOM 1121 CG2 VAL A 70 46.676 -73.415 -7.096 1.00 8.54 C ATOM 1122 H VAL A 70 48.464 -76.607 -7.037 1.00 0.00 H ATOM 1123 HA VAL A 70 46.135 -75.526 -8.459 1.00 0.00 H ATOM 1124 HB VAL A 70 48.593 -74.256 -7.362 1.00 0.00 H ATOM 1125 HG11 VAL A 70 48.174 -72.272 -8.907 1.00 0.00 H ATOM 1126 HG12 VAL A 70 47.147 -73.339 -9.863 1.00 0.00 H ATOM 1127 HG13 VAL A 70 48.868 -73.682 -9.705 1.00 0.00 H ATOM 1128 HG21 VAL A 70 45.831 -73.144 -7.707 1.00 0.00 H ATOM 1129 HG22 VAL A 70 47.128 -72.526 -6.682 1.00 0.00 H ATOM 1130 HG23 VAL A 70 46.357 -74.064 -6.296 1.00 0.00 H ATOM 1131 N LEU A 71 47.176 -75.877 -10.694 1.00 12.71 N ATOM 1132 CA LEU A 71 47.666 -76.340 -11.995 1.00 16.06 C ATOM 1133 C LEU A 71 48.075 -75.159 -12.865 1.00 18.09 C ATOM 1134 O LEU A 71 47.410 -74.123 -12.881 1.00 19.26 O ATOM 1135 CB LEU A 71 46.573 -77.141 -12.706 1.00 17.10 C ATOM 1136 CG LEU A 71 46.008 -78.206 -11.759 1.00 19.37 C ATOM 1137 CD1 LEU A 71 44.917 -79.000 -12.483 1.00 17.51 C ATOM 1138 CD2 LEU A 71 47.130 -79.162 -11.322 1.00 19.57 C ATOM 1139 H LEU A 71 46.316 -75.416 -10.641 1.00 0.00 H ATOM 1140 HA LEU A 71 48.527 -76.978 -11.853 1.00 0.00 H ATOM 1141 HB2 LEU A 71 45.779 -76.474 -13.011 1.00 0.00 H ATOM 1142 HB3 LEU A 71 46.991 -77.623 -13.578 1.00 0.00 H ATOM 1143 HG LEU A 71 45.584 -77.725 -10.890 1.00 0.00 H ATOM 1144 HD11 LEU A 71 44.152 -78.323 -12.832 1.00 0.00 H ATOM 1145 HD12 LEU A 71 44.481 -79.716 -11.801 1.00 0.00 H ATOM 1146 HD13 LEU A 71 45.349 -79.521 -13.325 1.00 0.00 H ATOM 1147 HD21 LEU A 71 46.699 -80.083 -10.957 1.00 0.00 H ATOM 1148 HD22 LEU A 71 47.707 -78.703 -10.535 1.00 0.00 H ATOM 1149 HD23 LEU A 71 47.773 -79.376 -12.164 1.00 0.00 H ATOM 1150 N ARG A 72 49.182 -75.328 -13.586 1.00 21.47 N ATOM 1151 CA ARG A 72 49.702 -74.282 -14.469 1.00 25.83 C ATOM 1152 C ARG A 72 49.734 -74.783 -15.911 1.00 27.74 C ATOM 1153 O ARG A 72 50.248 -75.867 -16.188 1.00 30.65 O ATOM 1154 CB ARG A 72 51.121 -73.910 -14.033 1.00 28.49 C ATOM 1155 CG ARG A 72 51.681 -72.826 -14.955 1.00 31.79 C ATOM 1156 CD ARG A 72 53.022 -72.341 -14.405 1.00 34.05 C ATOM 1157 NE ARG A 72 53.689 -71.482 -15.383 1.00 35.08 N ATOM 1158 CZ ARG A 72 55.002 -71.558 -15.598 1.00 34.67 C ATOM 1159 NH1 ARG A 72 55.550 -72.704 -15.896 1.00 34.97 N ATOM 1160 NH2 ARG A 72 55.740 -70.486 -15.507 1.00 35.02 N ATOM 1161 H ARG A 72 49.664 -76.179 -13.523 1.00 0.00 H ATOM 1162 HA ARG A 72 49.075 -73.403 -14.409 1.00 0.00 H ATOM 1163 HB2 ARG A 72 51.099 -73.542 -13.017 1.00 0.00 H ATOM 1164 HB3 ARG A 72 51.753 -74.784 -14.084 1.00 0.00 H ATOM 1165 HG2 ARG A 72 51.824 -73.233 -15.946 1.00 0.00 H ATOM 1166 HG3 ARG A 72 50.991 -71.998 -15.000 1.00 0.00 H ATOM 1167 HD2 ARG A 72 52.851 -71.781 -13.498 1.00 0.00 H ATOM 1168 HD3 ARG A 72 53.643 -73.199 -14.183 1.00 0.00 H ATOM 1169 HE ARG A 72 53.158 -70.834 -15.892 1.00 0.00 H ATOM 1170 HH11 ARG A 72 54.984 -73.526 -15.965 1.00 0.00 H ATOM 1171 HH12 ARG A 72 56.535 -72.761 -16.057 1.00 0.00 H ATOM 1172 HH21 ARG A 72 55.320 -69.608 -15.278 1.00 0.00 H ATOM 1173 HH22 ARG A 72 56.726 -70.542 -15.668 1.00 0.00 H ATOM 1174 N LEU A 73 49.183 -73.987 -16.829 0.45 28.93 N ATOM 1175 CA LEU A 73 49.150 -74.353 -18.249 0.45 30.76 C ATOM 1176 C LEU A 73 49.892 -73.312 -19.083 0.45 32.18 C ATOM 1177 O LEU A 73 49.625 -72.115 -18.979 0.45 32.31 O ATOM 1178 CB LEU A 73 47.695 -74.429 -18.725 0.45 30.53 C ATOM 1179 CG LEU A 73 46.960 -75.579 -18.018 0.45 30.16 C ATOM 1180 CD1 LEU A 73 45.457 -75.439 -18.274 0.45 29.57 C ATOM 1181 CD2 LEU A 73 47.443 -76.940 -18.556 0.45 29.11 C ATOM 1182 H LEU A 73 48.789 -73.135 -16.547 1.00 0.00 H ATOM 1183 HA LEU A 73 49.620 -75.314 -18.394 1.00 0.00 H ATOM 1184 HB2 LEU A 73 47.200 -73.497 -18.496 1.00 0.00 H ATOM 1185 HB3 LEU A 73 47.675 -74.588 -19.792 1.00 0.00 H ATOM 1186 HG LEU A 73 47.148 -75.522 -16.955 1.00 0.00 H ATOM 1187 HD11 LEU A 73 45.279 -75.350 -19.336 1.00 0.00 H ATOM 1188 HD12 LEU A 73 45.087 -74.557 -17.772 1.00 0.00 H ATOM 1189 HD13 LEU A 73 44.944 -76.311 -17.895 1.00 0.00 H ATOM 1190 HD21 LEU A 73 47.606 -76.878 -19.621 1.00 0.00 H ATOM 1191 HD22 LEU A 73 46.696 -77.695 -18.353 1.00 0.00 H ATOM 1192 HD23 LEU A 73 48.365 -77.216 -18.066 1.00 0.00 H ATOM 1193 N ARG A 74 50.816 -73.775 -19.919 0.45 33.82 N ATOM 1194 CA ARG A 74 51.580 -72.871 -20.772 0.45 35.33 C ATOM 1195 C ARG A 74 50.679 -72.283 -21.849 0.45 36.22 C ATOM 1196 O ARG A 74 50.773 -71.103 -22.184 0.45 36.70 O ATOM 1197 CB ARG A 74 52.742 -73.625 -21.430 0.45 36.91 C ATOM 1198 CG ARG A 74 53.726 -74.127 -20.361 0.45 38.62 C ATOM 1199 CD ARG A 74 54.659 -72.996 -19.906 0.45 39.75 C ATOM 1200 NE ARG A 74 55.721 -73.545 -19.056 0.45 41.13 N ATOM 1201 CZ ARG A 74 57.012 -73.395 -19.356 0.45 41.91 C ATOM 1202 NH1 ARG A 74 57.576 -74.189 -20.225 0.45 41.93 N ATOM 1203 NH2 ARG A 74 57.711 -72.457 -18.778 0.45 42.75 N ATOM 1204 H ARG A 74 50.983 -74.740 -19.967 1.00 0.00 H ATOM 1205 HA ARG A 74 51.968 -72.071 -20.175 1.00 0.00 H ATOM 1206 HB2 ARG A 74 52.352 -74.469 -21.979 1.00 0.00 H ATOM 1207 HB3 ARG A 74 53.256 -72.965 -22.111 1.00 0.00 H ATOM 1208 HG2 ARG A 74 53.173 -74.495 -19.510 1.00 0.00 H ATOM 1209 HG3 ARG A 74 54.318 -74.929 -20.775 1.00 0.00 H ATOM 1210 HD2 ARG A 74 55.094 -72.516 -20.772 1.00 0.00 H ATOM 1211 HD3 ARG A 74 54.096 -72.268 -19.343 1.00 0.00 H ATOM 1212 HE ARG A 74 55.475 -74.037 -18.245 1.00 0.00 H ATOM 1213 HH11 ARG A 74 57.040 -74.909 -20.665 1.00 0.00 H ATOM 1214 HH12 ARG A 74 58.544 -74.077 -20.450 1.00 0.00 H ATOM 1215 HH21 ARG A 74 57.279 -71.852 -18.110 1.00 0.00 H ATOM 1216 HH22 ARG A 74 58.678 -72.344 -19.003 1.00 0.00 H ATOM 1217 N GLY A 75 49.806 -73.126 -22.381 0.25 36.31 N ATOM 1218 CA GLY A 75 48.874 -72.708 -23.425 0.25 36.07 C ATOM 1219 C GLY A 75 47.576 -72.191 -22.816 0.25 36.16 C ATOM 1220 O GLY A 75 47.420 -72.165 -21.595 0.25 36.26 O ATOM 1221 H GLY A 75 49.788 -74.050 -22.062 1.00 0.00 H ATOM 1222 HA2 GLY A 75 49.325 -71.925 -24.020 1.00 0.00 H ATOM 1223 HA3 GLY A 75 48.652 -73.552 -24.060 1.00 0.00 H ATOM 1224 N GLY A 76 46.647 -71.781 -23.672 0.25 36.05 N ATOM 1225 CA GLY A 76 45.367 -71.266 -23.201 0.25 36.19 C ATOM 1226 C GLY A 76 44.610 -70.574 -24.328 0.25 36.20 C ATOM 1227 O GLY A 76 44.420 -69.372 -24.237 1.00 0.00 O ATOM 1228 OXT GLY A 76 44.230 -71.255 -25.266 1.00 0.00 O ATOM 1229 H GLY A 76 46.825 -71.824 -24.635 1.00 0.00 H ATOM 1230 HA2 GLY A 76 44.773 -72.086 -22.824 1.00 0.00 H ATOM 1231 HA3 GLY A 76 45.541 -70.558 -22.406 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MODEL 2 ATOM 1 N MSE A 1 54.015 -88.009 9.498 1.00 9.67 N HETATM 2 CA MSE A 1 52.647 -87.443 9.674 1.00 10.38 C ATOM 3 C MSE A 1 51.877 -87.557 8.364 1.00 9.62 C ATOM 4 O MSE A 1 52.467 -87.554 7.283 1.00 9.62 O ATOM 5 CB MSE A 1 52.755 -85.973 10.093 1.00 13.77 C ATOM 6 CG MSE A 1 53.573 -85.198 9.060 1.00 16.29 C ATOM 7 SD MSE A 1 53.941 -83.545 9.709 1.00 17.17 SE ATOM 8 CE MSE A 1 53.585 -82.596 8.207 1.00 16.11 C ATOM 9 H1 MSE A 1 54.679 -87.516 10.127 1.00 0.00 H ATOM 10 H2 MSE A 1 54.316 -87.887 8.509 1.00 0.00 H ATOM 11 H3 MSE A 1 54.004 -89.021 9.735 1.00 0.00 H ATOM 12 HA MSE A 1 52.131 -87.997 10.444 1.00 0.00 H ATOM 13 HB2 MSE A 1 51.765 -85.547 10.160 1.00 0.00 H ATOM 14 HB3 MSE A 1 53.240 -85.907 11.053 1.00 0.00 H ATOM 15 HG2 MSE A 1 54.497 -85.722 8.868 1.00 0.00 H ATOM 16 HG3 MSE A 1 53.010 -85.113 8.143 1.00 0.00 H ATOM 17 HE1 MSE A 1 53.656 -81.540 8.426 1.00 0.00 H ATOM 18 HE2 MSE A 1 52.590 -82.823 7.863 1.00 0.00 H ATOM 19 HE3 MSE A 1 54.299 -82.859 7.439 1.00 0.00 H ATOM 20 N GLN A 2 50.554 -87.663 8.468 1.00 9.27 N ATOM 21 CA GLN A 2 49.701 -87.785 7.286 1.00 9.07 C ATOM 22 C GLN A 2 49.120 -86.428 6.916 1.00 8.72 C ATOM 23 O GLN A 2 48.714 -85.648 7.779 1.00 8.22 O ATOM 24 CB GLN A 2 48.549 -88.752 7.572 1.00 14.46 C ATOM 25 CG GLN A 2 49.085 -90.178 7.687 1.00 17.01 C ATOM 26 CD GLN A 2 47.986 -91.107 8.193 1.00 20.10 C ATOM 27 OE1 GLN A 2 47.214 -90.733 9.075 1.00 21.89 O ATOM 28 NE2 GLN A 2 47.871 -92.304 7.685 1.00 19.49 N ATOM 29 H GLN A 2 50.150 -87.671 9.360 1.00 0.00 H ATOM 30 HA GLN A 2 50.284 -88.173 6.462 1.00 0.00 H ATOM 31 HB2 GLN A 2 48.067 -88.472 8.498 1.00 0.00 H ATOM 32 HB3 GLN A 2 47.832 -88.704 6.766 1.00 0.00 H ATOM 33 HG2 GLN A 2 49.420 -90.514 6.717 1.00 0.00 H ATOM 34 HG3 GLN A 2 49.913 -90.195 8.380 1.00 0.00 H ATOM 35 HE21 GLN A 2 48.489 -92.600 6.985 1.00 0.00 H ATOM 36 HE22 GLN A 2 47.167 -92.906 8.004 1.00 0.00 H ATOM 37 N ILE A 3 49.052 -86.178 5.606 1.00 5.87 N ATOM 38 CA ILE A 3 48.485 -84.943 5.074 1.00 5.07 C ATOM 39 C ILE A 3 47.471 -85.294 3.986 1.00 4.01 C ATOM 40 O ILE A 3 47.427 -86.433 3.515 1.00 4.61 O ATOM 41 CB ILE A 3 49.584 -84.012 4.538 1.00 6.55 C ATOM 42 CG1 ILE A 3 50.299 -84.621 3.322 1.00 4.72 C ATOM 43 CG2 ILE A 3 50.615 -83.761 5.643 1.00 5.58 C ATOM 44 CD1 ILE A 3 51.114 -83.525 2.631 1.00 10.83 C ATOM 45 H ILE A 3 49.364 -86.855 4.974 1.00 0.00 H ATOM 46 HA ILE A 3 47.957 -84.421 5.862 1.00 0.00 H ATOM 47 HB ILE A 3 49.133 -83.069 4.260 1.00 0.00 H ATOM 48 HG12 ILE A 3 50.959 -85.411 3.650 1.00 0.00 H ATOM 49 HG13 ILE A 3 49.580 -85.018 2.625 1.00 0.00 H ATOM 50 HG21 ILE A 3 51.165 -84.671 5.836 1.00 0.00 H ATOM 51 HG22 ILE A 3 50.109 -83.451 6.545 1.00 0.00 H ATOM 52 HG23 ILE A 3 51.299 -82.987 5.329 1.00 0.00 H ATOM 53 HD11 ILE A 3 50.461 -82.704 2.367 1.00 0.00 H ATOM 54 HD12 ILE A 3 51.571 -83.924 1.737 1.00 0.00 H ATOM 55 HD13 ILE A 3 51.883 -83.170 3.302 1.00 0.00 H ATOM 56 N PHE A 4 46.663 -84.308 3.583 1.00 4.55 N ATOM 57 CA PHE A 4 45.653 -84.530 2.538 1.00 4.68 C ATOM 58 C PHE A 4 45.824 -83.538 1.393 1.00 5.30 C ATOM 59 O PHE A 4 46.053 -82.362 1.621 1.00 5.58 O ATOM 60 CB PHE A 4 44.254 -84.361 3.133 1.00 4.83 C ATOM 61 CG PHE A 4 44.022 -85.409 4.196 1.00 7.97 C ATOM 62 CD1 PHE A 4 43.475 -86.650 3.845 1.00 8.34 C ATOM 63 CD2 PHE A 4 44.350 -85.142 5.531 1.00 6.69 C ATOM 64 CE1 PHE A 4 43.258 -87.623 4.828 1.00 10.61 C ATOM 65 CE2 PHE A 4 44.132 -86.117 6.514 1.00 9.10 C ATOM 66 CZ PHE A 4 43.586 -87.356 6.162 1.00 8.90 C ATOM 67 H PHE A 4 46.763 -83.414 3.959 1.00 0.00 H ATOM 68 HA PHE A 4 45.746 -85.533 2.150 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.164 -83.379 3.570 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.516 -84.469 2.359 1.00 0.00 H ATOM 71 HD1 PHE A 4 43.222 -86.856 2.816 1.00 0.00 H ATOM 72 HD2 PHE A 4 44.772 -84.186 5.803 1.00 0.00 H ATOM 73 HE1 PHE A 4 42.837 -88.579 4.557 1.00 0.00 H ATOM 74 HE2 PHE A 4 44.384 -85.913 7.543 1.00 0.00 H ATOM 75 HZ PHE A 4 43.419 -88.107 6.920 1.00 0.00 H ATOM 76 N VAL A 5 45.666 -84.019 0.155 1.00 4.44 N ATOM 77 CA VAL A 5 45.755 -83.146 -1.025 1.00 3.87 C ATOM 78 C VAL A 5 44.437 -83.228 -1.792 1.00 4.93 C ATOM 79 O VAL A 5 44.017 -84.311 -2.190 1.00 6.84 O ATOM 80 CB VAL A 5 46.906 -83.566 -1.946 1.00 2.99 C ATOM 81 CG1 VAL A 5 46.997 -82.574 -3.114 1.00 5.28 C ATOM 82 CG2 VAL A 5 48.228 -83.535 -1.168 1.00 9.13 C ATOM 83 H VAL A 5 45.453 -84.965 0.028 1.00 0.00 H ATOM 84 HA VAL A 5 45.919 -82.125 -0.710 1.00 0.00 H ATOM 85 HB VAL A 5 46.725 -84.561 -2.326 1.00 0.00 H ATOM 86 HG11 VAL A 5 46.110 -82.654 -3.727 1.00 0.00 H ATOM 87 HG12 VAL A 5 47.867 -82.799 -3.714 1.00 0.00 H ATOM 88 HG13 VAL A 5 47.077 -81.568 -2.729 1.00 0.00 H ATOM 89 HG21 VAL A 5 48.544 -82.508 -1.028 1.00 0.00 H ATOM 90 HG22 VAL A 5 48.985 -84.071 -1.720 1.00 0.00 H ATOM 91 HG23 VAL A 5 48.089 -84.000 -0.203 1.00 0.00 H ATOM 92 N LYS A 6 43.794 -82.081 -2.022 1.00 6.04 N ATOM 93 CA LYS A 6 42.531 -82.054 -2.773 1.00 6.12 C ATOM 94 C LYS A 6 42.775 -81.611 -4.214 1.00 6.57 C ATOM 95 O LYS A 6 43.592 -80.727 -4.476 1.00 5.76 O ATOM 96 CB LYS A 6 41.508 -81.108 -2.107 1.00 7.45 C ATOM 97 CG LYS A 6 40.671 -81.882 -1.076 1.00 11.12 C ATOM 98 CD LYS A 6 39.611 -80.960 -0.485 1.00 14.54 C ATOM 99 CE LYS A 6 38.688 -81.762 0.435 1.00 18.84 C ATOM 100 NZ LYS A 6 37.743 -80.838 1.122 1.00 20.55 N ATOM 101 H LYS A 6 44.181 -81.240 -1.703 1.00 0.00 H ATOM 102 HA LYS A 6 42.118 -83.051 -2.794 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.038 -80.311 -1.604 1.00 0.00 H ATOM 104 HB3 LYS A 6 40.859 -80.689 -2.864 1.00 0.00 H ATOM 105 HG2 LYS A 6 40.185 -82.716 -1.561 1.00 0.00 H ATOM 106 HG3 LYS A 6 41.310 -82.244 -0.285 1.00 0.00 H ATOM 107 HD2 LYS A 6 40.093 -80.177 0.079 1.00 0.00 H ATOM 108 HD3 LYS A 6 39.031 -80.528 -1.284 1.00 0.00 H ATOM 109 HE2 LYS A 6 38.130 -82.477 -0.152 1.00 0.00 H ATOM 110 HE3 LYS A 6 39.280 -82.286 1.171 1.00 0.00 H ATOM 111 HZ1 LYS A 6 37.890 -80.890 2.149 1.00 0.00 H ATOM 112 HZ2 LYS A 6 36.764 -81.113 0.897 1.00 0.00 H ATOM 113 HZ3 LYS A 6 37.912 -79.865 0.798 1.00 0.00 H ATOM 114 N THR A 7 42.041 -82.232 -5.148 1.00 7.41 N ATOM 115 CA THR A 7 42.165 -81.894 -6.566 1.00 7.48 C ATOM 116 C THR A 7 40.981 -81.044 -7.035 1.00 8.75 C ATOM 117 O THR A 7 39.936 -80.977 -6.388 1.00 8.58 O ATOM 118 CB THR A 7 42.228 -83.160 -7.419 1.00 9.61 C ATOM 119 OG1 THR A 7 40.954 -83.785 -7.448 1.00 11.78 O ATOM 120 CG2 THR A 7 43.267 -84.131 -6.857 1.00 9.17 C ATOM 121 H THR A 7 41.403 -82.919 -4.875 1.00 0.00 H ATOM 122 HA THR A 7 43.085 -81.337 -6.705 1.00 0.00 H ATOM 123 HB THR A 7 42.528 -82.896 -8.423 1.00 0.00 H ATOM 124 HG1 THR A 7 40.730 -84.044 -6.552 1.00 0.00 H ATOM 125 HG21 THR A 7 42.868 -84.616 -5.978 1.00 0.00 H ATOM 126 HG22 THR A 7 44.161 -83.586 -6.593 1.00 0.00 H ATOM 127 HG23 THR A 7 43.505 -84.875 -7.602 1.00 0.00 H ATOM 128 N LEU A 8 41.184 -80.410 -8.160 1.00 9.84 N ATOM 129 CA LEU A 8 40.148 -79.552 -8.740 1.00 14.15 C ATOM 130 C LEU A 8 38.904 -80.348 -9.125 1.00 17.37 C ATOM 131 O LEU A 8 37.853 -79.762 -9.383 1.00 17.01 O ATOM 132 CB LEU A 8 40.675 -78.825 -9.975 1.00 16.63 C ATOM 133 CG LEU A 8 41.834 -77.912 -9.578 1.00 18.88 C ATOM 134 CD1 LEU A 8 42.484 -77.349 -10.846 1.00 19.31 C ATOM 135 CD2 LEU A 8 41.337 -76.754 -8.687 1.00 18.59 C ATOM 136 H LEU A 8 42.072 -80.504 -8.612 1.00 0.00 H ATOM 137 HA LEU A 8 39.863 -78.817 -8.006 1.00 0.00 H ATOM 138 HB2 LEU A 8 41.021 -79.551 -10.698 1.00 0.00 H ATOM 139 HB3 LEU A 8 39.884 -78.234 -10.411 1.00 0.00 H ATOM 140 HG LEU A 8 42.558 -78.496 -9.039 1.00 0.00 H ATOM 141 HD11 LEU A 8 42.844 -78.163 -11.457 1.00 0.00 H ATOM 142 HD12 LEU A 8 43.311 -76.710 -10.573 1.00 0.00 H ATOM 143 HD13 LEU A 8 41.756 -76.776 -11.401 1.00 0.00 H ATOM 144 HD21 LEU A 8 41.324 -77.073 -7.656 1.00 0.00 H ATOM 145 HD22 LEU A 8 40.341 -76.461 -8.984 1.00 0.00 H ATOM 146 HD23 LEU A 8 42.001 -75.906 -8.786 1.00 0.00 H ATOM 147 N THR A 9 39.013 -81.679 -9.177 1.00 18.33 N ATOM 148 CA THR A 9 37.863 -82.512 -9.550 1.00 19.24 C ATOM 149 C THR A 9 37.123 -83.031 -8.319 1.00 19.48 C ATOM 150 O THR A 9 36.126 -83.743 -8.438 1.00 23.14 O ATOM 151 CB THR A 9 38.286 -83.666 -10.463 1.00 18.97 C ATOM 152 OG1 THR A 9 39.127 -84.550 -9.736 1.00 20.24 O ATOM 153 CG2 THR A 9 39.047 -83.123 -11.673 1.00 19.70 C ATOM 154 H THR A 9 39.869 -82.104 -8.964 1.00 0.00 H ATOM 155 HA THR A 9 37.144 -81.893 -10.069 1.00 0.00 H ATOM 156 HB THR A 9 37.410 -84.201 -10.796 1.00 0.00 H ATOM 157 HG1 THR A 9 38.806 -85.444 -9.872 1.00 0.00 H ATOM 158 HG21 THR A 9 39.959 -82.649 -11.341 1.00 0.00 H ATOM 159 HG22 THR A 9 38.433 -82.402 -12.192 1.00 0.00 H ATOM 160 HG23 THR A 9 39.287 -83.938 -12.340 1.00 0.00 H ATOM 161 N GLY A 10 37.583 -82.623 -7.137 1.00 19.43 N ATOM 162 CA GLY A 10 36.920 -83.004 -5.889 1.00 18.74 C ATOM 163 C GLY A 10 37.482 -84.270 -5.252 1.00 17.62 C ATOM 164 O GLY A 10 36.873 -84.847 -4.351 1.00 19.74 O ATOM 165 H GLY A 10 38.357 -82.022 -7.104 1.00 0.00 H ATOM 166 HA2 GLY A 10 37.028 -82.194 -5.183 1.00 0.00 H ATOM 167 HA3 GLY A 10 35.865 -83.150 -6.082 1.00 0.00 H ATOM 168 N LYS A 11 38.648 -84.698 -5.729 1.00 13.56 N ATOM 169 CA LYS A 11 39.270 -85.906 -5.184 1.00 11.91 C ATOM 170 C LYS A 11 40.206 -85.550 -4.034 1.00 10.18 C ATOM 171 O LYS A 11 40.912 -84.550 -4.112 1.00 9.10 O ATOM 172 CB LYS A 11 40.091 -86.627 -6.255 1.00 13.43 C ATOM 173 CG LYS A 11 40.523 -88.001 -5.743 1.00 16.69 C ATOM 174 CD LYS A 11 41.342 -88.709 -6.824 1.00 17.92 C ATOM 175 CE LYS A 11 41.779 -90.084 -6.316 1.00 20.81 C ATOM 176 NZ LYS A 11 42.547 -90.786 -7.383 1.00 21.93 N ATOM 177 H LYS A 11 39.106 -84.198 -6.439 1.00 0.00 H ATOM 178 HA LYS A 11 38.488 -86.574 -4.844 1.00 0.00 H ATOM 179 HB2 LYS A 11 39.499 -86.737 -7.152 1.00 0.00 H ATOM 180 HB3 LYS A 11 40.968 -86.041 -6.487 1.00 0.00 H ATOM 181 HG2 LYS A 11 41.124 -87.881 -4.853 1.00 0.00 H ATOM 182 HG3 LYS A 11 39.648 -88.591 -5.512 1.00 0.00 H ATOM 183 HD2 LYS A 11 40.737 -88.827 -7.712 1.00 0.00 H ATOM 184 HD3 LYS A 11 42.214 -88.118 -7.059 1.00 0.00 H ATOM 185 HE2 LYS A 11 42.404 -89.963 -5.444 1.00 0.00 H ATOM 186 HE3 LYS A 11 40.907 -90.665 -6.056 1.00 0.00 H ATOM 187 HZ1 LYS A 11 43.459 -90.308 -7.527 1.00 0.00 H ATOM 188 HZ2 LYS A 11 42.003 -90.769 -8.270 1.00 0.00 H ATOM 189 HZ3 LYS A 11 42.717 -91.771 -7.098 1.00 0.00 H ATOM 190 N THR A 12 40.246 -86.382 -2.986 1.00 9.63 N ATOM 191 CA THR A 12 41.159 -86.126 -1.857 1.00 9.85 C ATOM 192 C THR A 12 42.161 -87.275 -1.768 1.00 11.66 C ATOM 193 O THR A 12 41.767 -88.439 -1.710 1.00 12.33 O ATOM 194 CB THR A 12 40.384 -86.005 -0.540 1.00 10.85 C ATOM 195 OG1 THR A 12 39.461 -84.929 -0.638 1.00 10.91 O ATOM 196 CG2 THR A 12 41.371 -85.713 0.596 1.00 9.63 C ATOM 197 H THR A 12 39.683 -87.184 -2.980 1.00 0.00 H ATOM 198 HA THR A 12 41.697 -85.203 -2.037 1.00 0.00 H ATOM 199 HB THR A 12 39.859 -86.925 -0.337 1.00 0.00 H ATOM 200 HG1 THR A 12 39.550 -84.540 -1.512 1.00 0.00 H ATOM 201 HG21 THR A 12 41.880 -86.624 0.875 1.00 0.00 H ATOM 202 HG22 THR A 12 40.832 -85.328 1.449 1.00 0.00 H ATOM 203 HG23 THR A 12 42.096 -84.980 0.271 1.00 0.00 H ATOM 204 N ILE A 13 43.457 -86.949 -1.738 1.00 10.42 N ATOM 205 CA ILE A 13 44.502 -87.976 -1.632 1.00 11.84 C ATOM 206 C ILE A 13 45.194 -87.878 -0.277 1.00 10.55 C ATOM 207 O ILE A 13 45.495 -86.785 0.196 1.00 11.92 O ATOM 208 CB ILE A 13 45.575 -87.810 -2.721 1.00 14.86 C ATOM 209 CG1 ILE A 13 44.895 -87.501 -4.055 1.00 14.87 C ATOM 210 CG2 ILE A 13 46.390 -89.101 -2.845 1.00 17.08 C ATOM 211 CD1 ILE A 13 45.926 -87.504 -5.185 1.00 16.46 C ATOM 212 H ILE A 13 43.716 -86.005 -1.784 1.00 0.00 H ATOM 213 HA ILE A 13 44.057 -88.959 -1.714 1.00 0.00 H ATOM 214 HB ILE A 13 46.236 -86.994 -2.459 1.00 0.00 H ATOM 215 HG12 ILE A 13 44.139 -88.244 -4.256 1.00 0.00 H ATOM 216 HG13 ILE A 13 44.436 -86.525 -4.002 1.00 0.00 H ATOM 217 HG21 ILE A 13 45.807 -89.847 -3.364 1.00 0.00 H ATOM 218 HG22 ILE A 13 46.642 -89.463 -1.860 1.00 0.00 H ATOM 219 HG23 ILE A 13 47.296 -88.903 -3.399 1.00 0.00 H ATOM 220 HD11 ILE A 13 46.196 -88.523 -5.425 1.00 0.00 H ATOM 221 HD12 ILE A 13 46.806 -86.963 -4.870 1.00 0.00 H ATOM 222 HD13 ILE A 13 45.503 -87.028 -6.057 1.00 0.00 H ATOM 223 N THR A 14 45.468 -89.035 0.333 1.00 9.39 N ATOM 224 CA THR A 14 46.154 -89.071 1.624 1.00 9.63 C ATOM 225 C THR A 14 47.609 -89.466 1.400 1.00 11.20 C ATOM 226 O THR A 14 47.889 -90.434 0.694 1.00 11.63 O ATOM 227 CB THR A 14 45.483 -90.085 2.553 1.00 10.38 C ATOM 228 OG1 THR A 14 44.127 -89.712 2.757 1.00 16.30 O ATOM 229 CG2 THR A 14 46.215 -90.115 3.895 1.00 11.66 C ATOM 230 H THR A 14 45.222 -89.878 -0.085 1.00 0.00 H ATOM 231 HA THR A 14 46.118 -88.091 2.083 1.00 0.00 H ATOM 232 HB THR A 14 45.522 -91.066 2.104 1.00 0.00 H ATOM 233 HG1 THR A 14 44.116 -88.824 3.122 1.00 0.00 H ATOM 234 HG21 THR A 14 45.635 -90.679 4.609 1.00 0.00 H ATOM 235 HG22 THR A 14 46.348 -89.106 4.255 1.00 0.00 H ATOM 236 HG23 THR A 14 47.181 -90.582 3.767 1.00 0.00 H ATOM 237 N LEU A 15 48.536 -88.710 1.990 1.00 8.29 N ATOM 238 CA LEU A 15 49.967 -88.994 1.830 1.00 9.03 C ATOM 239 C LEU A 15 50.654 -89.100 3.182 1.00 8.59 C ATOM 240 O LEU A 15 50.286 -88.408 4.129 1.00 7.79 O ATOM 241 CB LEU A 15 50.629 -87.868 1.030 1.00 11.08 C ATOM 242 CG LEU A 15 50.001 -87.770 -0.367 1.00 15.79 C ATOM 243 CD1 LEU A 15 50.567 -86.539 -1.083 1.00 15.88 C ATOM 244 CD2 LEU A 15 50.321 -89.037 -1.185 1.00 15.27 C ATOM 245 H LEU A 15 48.258 -87.949 2.541 1.00 0.00 H ATOM 246 HA LEU A 15 50.095 -89.921 1.289 1.00 0.00 H ATOM 247 HB2 LEU A 15 50.489 -86.931 1.550 1.00 0.00 H ATOM 248 HB3 LEU A 15 51.685 -88.068 0.935 1.00 0.00 H ATOM 249 HG LEU A 15 48.930 -87.663 -0.268 1.00 0.00 H ATOM 250 HD11 LEU A 15 50.470 -85.674 -0.443 1.00 0.00 H ATOM 251 HD12 LEU A 15 50.020 -86.373 -1.999 1.00 0.00 H ATOM 252 HD13 LEU A 15 51.610 -86.704 -1.310 1.00 0.00 H ATOM 253 HD21 LEU A 15 49.591 -89.802 -0.964 1.00 0.00 H ATOM 254 HD22 LEU A 15 51.307 -89.399 -0.934 1.00 0.00 H ATOM 255 HD23 LEU A 15 50.285 -88.808 -2.241 1.00 0.00 H ATOM 256 N GLU A 16 51.705 -89.915 3.245 1.00 11.04 N ATOM 257 CA GLU A 16 52.503 -90.042 4.462 1.00 11.50 C ATOM 258 C GLU A 16 53.770 -89.234 4.223 1.00 10.13 C ATOM 259 O GLU A 16 54.492 -89.474 3.255 1.00 9.83 O ATOM 260 CB GLU A 16 52.830 -91.513 4.751 1.00 17.22 C ATOM 261 CG GLU A 16 53.668 -91.625 6.031 1.00 23.33 C ATOM 262 CD GLU A 16 52.833 -91.221 7.241 1.00 26.99 C ATOM 263 OE1 GLU A 16 51.619 -91.241 7.132 1.00 28.86 O ATOM 264 OE2 GLU A 16 53.420 -90.900 8.261 1.00 28.90 O ATOM 265 H GLU A 16 51.983 -90.398 2.437 1.00 0.00 H ATOM 266 HA GLU A 16 51.956 -89.608 5.291 1.00 0.00 H ATOM 267 HB2 GLU A 16 51.910 -92.065 4.877 1.00 0.00 H ATOM 268 HB3 GLU A 16 53.386 -91.926 3.923 1.00 0.00 H ATOM 269 HG2 GLU A 16 53.999 -92.646 6.151 1.00 0.00 H ATOM 270 HG3 GLU A 16 54.529 -90.979 5.959 1.00 0.00 H ATOM 271 N VAL A 17 54.026 -88.254 5.085 1.00 8.99 N ATOM 272 CA VAL A 17 55.199 -87.395 4.930 1.00 8.85 C ATOM 273 C VAL A 17 55.851 -87.096 6.270 1.00 8.04 C ATOM 274 O VAL A 17 55.271 -87.321 7.332 1.00 8.99 O ATOM 275 CB VAL A 17 54.785 -86.066 4.293 1.00 9.78 C ATOM 276 CG1 VAL A 17 54.199 -86.304 2.900 1.00 12.05 C ATOM 277 CG2 VAL A 17 53.739 -85.393 5.185 1.00 10.54 C ATOM 278 H VAL A 17 53.418 -88.103 5.838 1.00 0.00 H ATOM 279 HA VAL A 17 55.922 -87.875 4.286 1.00 0.00 H ATOM 280 HB VAL A 17 55.651 -85.425 4.211 1.00 0.00 H ATOM 281 HG11 VAL A 17 53.989 -85.354 2.430 1.00 0.00 H ATOM 282 HG12 VAL A 17 53.285 -86.873 2.986 1.00 0.00 H ATOM 283 HG13 VAL A 17 54.909 -86.853 2.300 1.00 0.00 H ATOM 284 HG21 VAL A 17 52.980 -86.112 5.456 1.00 0.00 H ATOM 285 HG22 VAL A 17 53.283 -84.574 4.650 1.00 0.00 H ATOM 286 HG23 VAL A 17 54.215 -85.019 6.079 1.00 0.00 H ATOM 287 N GLU A 18 57.051 -86.531 6.189 1.00 7.29 N ATOM 288 CA GLU A 18 57.802 -86.118 7.373 1.00 7.08 C ATOM 289 C GLU A 18 57.989 -84.599 7.285 1.00 6.45 C ATOM 290 O GLU A 18 58.056 -84.070 6.176 1.00 5.28 O ATOM 291 CB GLU A 18 59.163 -86.816 7.415 1.00 10.28 C ATOM 292 CG GLU A 18 58.964 -88.320 7.615 1.00 12.65 C ATOM 293 CD GLU A 18 58.458 -88.600 9.027 1.00 14.15 C ATOM 294 OE1 GLU A 18 58.834 -87.867 9.927 1.00 14.33 O ATOM 295 OE2 GLU A 18 57.702 -89.544 9.187 1.00 18.17 O ATOM 296 H GLU A 18 57.432 -86.352 5.300 1.00 0.00 H ATOM 297 HA GLU A 18 57.231 -86.371 8.250 1.00 0.00 H ATOM 298 HB2 GLU A 18 59.692 -86.645 6.488 1.00 0.00 H ATOM 299 HB3 GLU A 18 59.744 -86.414 8.231 1.00 0.00 H ATOM 300 HG2 GLU A 18 58.242 -88.681 6.898 1.00 0.00 H ATOM 301 HG3 GLU A 18 59.904 -88.829 7.464 1.00 0.00 H ATOM 302 N PRO A 19 58.061 -83.864 8.375 1.00 7.24 N ATOM 303 CA PRO A 19 58.224 -82.392 8.277 1.00 7.07 C ATOM 304 C PRO A 19 59.467 -81.984 7.487 1.00 6.65 C ATOM 305 O PRO A 19 59.533 -80.877 6.947 1.00 6.37 O ATOM 306 CB PRO A 19 58.293 -81.884 9.732 1.00 7.61 C ATOM 307 CG PRO A 19 57.711 -83.005 10.547 1.00 8.16 C ATOM 308 CD PRO A 19 58.002 -84.306 9.779 1.00 7.49 C ATOM 309 HA PRO A 19 57.343 -81.969 7.809 1.00 0.00 H ATOM 310 HB2 PRO A 19 59.321 -81.700 10.024 1.00 0.00 H ATOM 311 HB3 PRO A 19 57.701 -80.988 9.856 1.00 0.00 H ATOM 312 HG2 PRO A 19 58.156 -83.045 11.533 1.00 0.00 H ATOM 313 HG3 PRO A 19 56.641 -82.880 10.631 1.00 0.00 H ATOM 314 HD2 PRO A 19 58.956 -84.733 10.062 1.00 0.00 H ATOM 315 HD3 PRO A 19 57.199 -85.007 9.916 1.00 0.00 H ATOM 316 N SER A 20 60.457 -82.878 7.439 1.00 6.80 N ATOM 317 CA SER A 20 61.705 -82.602 6.734 1.00 6.28 C ATOM 318 C SER A 20 61.607 -82.931 5.248 1.00 8.45 C ATOM 319 O SER A 20 62.554 -82.689 4.501 1.00 7.26 O ATOM 320 CB SER A 20 62.849 -83.401 7.355 1.00 8.57 C ATOM 321 OG SER A 20 62.472 -84.767 7.457 1.00 11.13 O ATOM 322 H SER A 20 60.350 -83.736 7.901 1.00 0.00 H ATOM 323 HA SER A 20 61.934 -81.550 6.834 1.00 0.00 H ATOM 324 HB2 SER A 20 63.723 -83.320 6.731 1.00 0.00 H ATOM 325 HB3 SER A 20 63.073 -83.001 8.334 1.00 0.00 H ATOM 326 HG SER A 20 61.552 -84.801 7.728 1.00 0.00 H ATOM 327 N ASP A 21 60.466 -83.455 4.802 1.00 7.50 N ATOM 328 CA ASP A 21 60.306 -83.763 3.386 1.00 7.70 C ATOM 329 C ASP A 21 60.189 -82.452 2.633 1.00 7.08 C ATOM 330 O ASP A 21 59.546 -81.496 3.088 1.00 8.11 O ATOM 331 CB ASP A 21 59.043 -84.606 3.163 1.00 11.00 C ATOM 332 CG ASP A 21 59.295 -86.060 3.555 1.00 15.32 C ATOM 333 OD1 ASP A 21 60.448 -86.423 3.715 1.00 18.03 O ATOM 334 OD2 ASP A 21 58.326 -86.789 3.689 1.00 14.36 O ATOM 335 H ASP A 21 59.710 -83.599 5.408 1.00 0.00 H ATOM 336 HA ASP A 21 61.170 -84.311 3.040 1.00 0.00 H ATOM 337 HB2 ASP A 21 58.241 -84.211 3.770 1.00 0.00 H ATOM 338 HB3 ASP A 21 58.760 -84.559 2.122 1.00 0.00 H ATOM 339 N THR A 22 60.793 -82.442 1.441 1.00 5.37 N ATOM 340 CA THR A 22 60.736 -81.280 0.576 1.00 6.01 C ATOM 341 C THR A 22 59.485 -81.338 -0.283 1.00 8.01 C ATOM 342 O THR A 22 58.925 -82.405 -0.520 1.00 8.11 O ATOM 343 CB THR A 22 61.959 -81.189 -0.334 1.00 8.92 C ATOM 344 OG1 THR A 22 62.042 -82.348 -1.150 1.00 10.22 O ATOM 345 CG2 THR A 22 63.241 -81.030 0.488 1.00 9.65 C ATOM 346 H THR A 22 61.262 -83.245 1.133 1.00 0.00 H ATOM 347 HA THR A 22 60.704 -80.400 1.180 1.00 0.00 H ATOM 348 HB THR A 22 61.846 -80.315 -0.958 1.00 0.00 H ATOM 349 HG1 THR A 22 62.092 -82.063 -2.065 1.00 0.00 H ATOM 350 HG21 THR A 22 63.326 -80.005 0.830 1.00 0.00 H ATOM 351 HG22 THR A 22 64.095 -81.276 -0.126 1.00 0.00 H ATOM 352 HG23 THR A 22 63.207 -81.691 1.340 1.00 0.00 H ATOM 353 N ILE A 23 59.077 -80.178 -0.759 1.00 8.32 N ATOM 354 CA ILE A 23 57.909 -80.069 -1.622 1.00 9.92 C ATOM 355 C ILE A 23 58.131 -80.872 -2.907 1.00 10.01 C ATOM 356 O ILE A 23 57.220 -81.548 -3.381 1.00 8.71 O ATOM 357 CB ILE A 23 57.646 -78.591 -1.908 1.00 10.78 C ATOM 358 CG1 ILE A 23 57.248 -77.870 -0.607 1.00 11.38 C ATOM 359 CG2 ILE A 23 56.553 -78.436 -2.967 1.00 10.90 C ATOM 360 CD1 ILE A 23 55.987 -78.480 0.016 1.00 12.30 C ATOM 361 H ILE A 23 59.583 -79.366 -0.527 1.00 0.00 H ATOM 362 HA ILE A 23 57.053 -80.492 -1.127 1.00 0.00 H ATOM 363 HB ILE A 23 58.550 -78.150 -2.274 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.066 -77.954 0.088 1.00 0.00 H ATOM 365 HG13 ILE A 23 57.072 -76.827 -0.809 1.00 0.00 H ATOM 366 HG21 ILE A 23 56.965 -78.652 -3.942 1.00 0.00 H ATOM 367 HG22 ILE A 23 56.176 -77.424 -2.951 1.00 0.00 H ATOM 368 HG23 ILE A 23 55.748 -79.124 -2.757 1.00 0.00 H ATOM 369 HD11 ILE A 23 56.270 -79.302 0.651 1.00 0.00 H ATOM 370 HD12 ILE A 23 55.322 -78.833 -0.756 1.00 0.00 H ATOM 371 HD13 ILE A 23 55.484 -77.729 0.608 1.00 0.00 H ATOM 372 N GLU A 24 59.346 -80.824 -3.454 1.00 9.54 N ATOM 373 CA GLU A 24 59.651 -81.591 -4.666 1.00 11.81 C ATOM 374 C GLU A 24 59.433 -83.072 -4.376 1.00 11.14 C ATOM 375 O GLU A 24 58.951 -83.815 -5.228 1.00 10.62 O ATOM 376 CB GLU A 24 61.104 -81.358 -5.094 1.00 19.24 C ATOM 377 CG GLU A 24 61.394 -82.124 -6.389 1.00 27.76 C ATOM 378 CD GLU A 24 62.839 -81.893 -6.818 1.00 32.92 C ATOM 379 OE1 GLU A 24 63.559 -81.243 -6.079 1.00 34.80 O ATOM 380 OE2 GLU A 24 63.203 -82.369 -7.881 1.00 36.51 O ATOM 381 H GLU A 24 60.048 -80.288 -3.029 1.00 0.00 H ATOM 382 HA GLU A 24 58.981 -81.284 -5.455 1.00 0.00 H ATOM 383 HB2 GLU A 24 61.267 -80.305 -5.253 1.00 0.00 H ATOM 384 HB3 GLU A 24 61.767 -81.709 -4.317 1.00 0.00 H ATOM 385 HG2 GLU A 24 61.236 -83.180 -6.227 1.00 0.00 H ATOM 386 HG3 GLU A 24 60.730 -81.778 -7.167 1.00 0.00 H ATOM 387 N ASN A 25 59.789 -83.490 -3.169 1.00 9.43 N ATOM 388 CA ASN A 25 59.616 -84.889 -2.791 1.00 10.96 C ATOM 389 C ASN A 25 58.127 -85.219 -2.729 1.00 9.68 C ATOM 390 O ASN A 25 57.698 -86.267 -3.208 1.00 9.33 O ATOM 391 CB ASN A 25 60.274 -85.165 -1.443 1.00 16.78 C ATOM 392 CG ASN A 25 60.301 -86.666 -1.184 1.00 22.31 C ATOM 393 OD1 ASN A 25 59.515 -87.412 -1.767 1.00 25.66 O ATOM 394 ND2 ASN A 25 61.172 -87.156 -0.349 1.00 24.70 N ATOM 395 H ASN A 25 60.172 -82.851 -2.523 1.00 0.00 H ATOM 396 HA ASN A 25 60.075 -85.511 -3.545 1.00 0.00 H ATOM 397 HB2 ASN A 25 61.285 -84.782 -1.451 1.00 0.00 H ATOM 398 HB3 ASN A 25 59.712 -84.676 -0.662 1.00 0.00 H ATOM 399 HD21 ASN A 25 61.802 -86.559 0.104 1.00 0.00 H ATOM 400 HD22 ASN A 25 61.198 -88.120 -0.177 1.00 0.00 H ATOM 401 N VAL A 26 57.340 -84.313 -2.151 1.00 6.52 N ATOM 402 CA VAL A 26 55.899 -84.526 -2.059 1.00 5.53 C ATOM 403 C VAL A 26 55.311 -84.650 -3.465 1.00 4.42 C ATOM 404 O VAL A 26 54.466 -85.513 -3.712 1.00 3.40 O ATOM 405 CB VAL A 26 55.219 -83.387 -1.293 1.00 3.86 C ATOM 406 CG1 VAL A 26 53.698 -83.533 -1.390 1.00 7.25 C ATOM 407 CG2 VAL A 26 55.652 -83.419 0.175 1.00 8.12 C ATOM 408 H VAL A 26 57.733 -83.488 -1.796 1.00 0.00 H ATOM 409 HA VAL A 26 55.703 -85.470 -1.575 1.00 0.00 H ATOM 410 HB VAL A 26 55.511 -82.444 -1.732 1.00 0.00 H ATOM 411 HG11 VAL A 26 53.424 -84.564 -1.218 1.00 0.00 H ATOM 412 HG12 VAL A 26 53.369 -83.232 -2.374 1.00 0.00 H ATOM 413 HG13 VAL A 26 53.227 -82.907 -0.645 1.00 0.00 H ATOM 414 HG21 VAL A 26 55.134 -84.217 0.686 1.00 0.00 H ATOM 415 HG22 VAL A 26 55.409 -82.476 0.641 1.00 0.00 H ATOM 416 HG23 VAL A 26 56.717 -83.585 0.234 1.00 0.00 H ATOM 417 N LYS A 27 55.769 -83.803 -4.400 1.00 2.64 N ATOM 418 CA LYS A 27 55.281 -83.863 -5.773 1.00 4.14 C ATOM 419 C LYS A 27 55.587 -85.237 -6.358 1.00 5.58 C ATOM 420 O LYS A 27 54.783 -85.805 -7.092 1.00 4.11 O ATOM 421 CB LYS A 27 55.994 -82.849 -6.667 1.00 3.97 C ATOM 422 CG LYS A 27 55.736 -81.388 -6.243 1.00 7.45 C ATOM 423 CD LYS A 27 55.731 -80.509 -7.515 1.00 9.02 C ATOM 424 CE LYS A 27 55.832 -79.007 -7.156 1.00 12.90 C ATOM 425 NZ LYS A 27 56.708 -78.329 -8.151 1.00 15.47 N ATOM 426 H LYS A 27 56.447 -83.139 -4.168 1.00 0.00 H ATOM 427 HA LYS A 27 54.218 -83.684 -5.795 1.00 0.00 H ATOM 428 HB2 LYS A 27 57.057 -83.042 -6.636 1.00 0.00 H ATOM 429 HB3 LYS A 27 55.644 -82.999 -7.679 1.00 0.00 H ATOM 430 HG2 LYS A 27 54.780 -81.267 -5.760 1.00 0.00 H ATOM 431 HG3 LYS A 27 56.547 -81.013 -5.634 1.00 0.00 H ATOM 432 HD2 LYS A 27 56.574 -80.779 -8.134 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.821 -80.687 -8.062 1.00 0.00 H ATOM 434 HE2 LYS A 27 54.850 -78.559 -7.188 1.00 0.00 H ATOM 435 HE3 LYS A 27 56.251 -78.881 -6.168 1.00 0.00 H ATOM 436 HZ1 LYS A 27 56.409 -78.590 -9.111 1.00 0.00 H ATOM 437 HZ2 LYS A 27 57.695 -78.624 -8.001 1.00 0.00 H ATOM 438 HZ3 LYS A 27 56.632 -77.298 -8.035 1.00 0.00 H ATOM 439 N ALA A 28 56.774 -85.750 -6.040 1.00 6.61 N ATOM 440 CA ALA A 28 57.193 -87.045 -6.557 1.00 7.74 C ATOM 441 C ALA A 28 56.262 -88.145 -6.062 1.00 9.17 C ATOM 442 O ALA A 28 55.925 -89.064 -6.807 1.00 11.45 O ATOM 443 CB ALA A 28 58.640 -87.344 -6.160 1.00 7.68 C ATOM 444 H ALA A 28 57.382 -85.242 -5.464 1.00 0.00 H ATOM 445 HA ALA A 28 57.134 -87.012 -7.636 1.00 0.00 H ATOM 446 HB1 ALA A 28 58.950 -88.278 -6.603 1.00 0.00 H ATOM 447 HB2 ALA A 28 58.709 -87.414 -5.084 1.00 0.00 H ATOM 448 HB3 ALA A 28 59.281 -86.548 -6.510 1.00 0.00 H ATOM 449 N LYS A 29 55.828 -88.037 -4.814 1.00 8.96 N ATOM 450 CA LYS A 29 54.914 -89.027 -4.260 1.00 7.90 C ATOM 451 C LYS A 29 53.578 -88.968 -5.005 1.00 6.92 C ATOM 452 O LYS A 29 52.986 -90.000 -5.310 1.00 6.87 O ATOM 453 CB LYS A 29 54.659 -88.766 -2.775 1.00 10.28 C ATOM 454 CG LYS A 29 55.907 -89.070 -1.944 1.00 14.94 C ATOM 455 CD LYS A 29 55.578 -88.788 -0.478 1.00 19.69 C ATOM 456 CE LYS A 29 56.789 -89.062 0.415 1.00 22.63 C ATOM 457 NZ LYS A 29 57.999 -88.442 -0.196 1.00 24.98 N ATOM 458 H LYS A 29 56.109 -87.271 -4.268 1.00 0.00 H ATOM 459 HA LYS A 29 55.341 -90.010 -4.387 1.00 0.00 H ATOM 460 HB2 LYS A 29 54.382 -87.731 -2.636 1.00 0.00 H ATOM 461 HB3 LYS A 29 53.848 -89.396 -2.439 1.00 0.00 H ATOM 462 HG2 LYS A 29 56.183 -90.108 -2.065 1.00 0.00 H ATOM 463 HG3 LYS A 29 56.720 -88.435 -2.260 1.00 0.00 H ATOM 464 HD2 LYS A 29 55.285 -87.754 -0.373 1.00 0.00 H ATOM 465 HD3 LYS A 29 54.760 -89.422 -0.171 1.00 0.00 H ATOM 466 HE2 LYS A 29 56.600 -88.600 1.372 1.00 0.00 H ATOM 467 HE3 LYS A 29 56.932 -90.129 0.499 1.00 0.00 H ATOM 468 HZ1 LYS A 29 57.763 -87.495 -0.551 1.00 0.00 H ATOM 469 HZ2 LYS A 29 58.332 -89.036 -0.983 1.00 0.00 H ATOM 470 HZ3 LYS A 29 58.749 -88.364 0.521 1.00 0.00 H ATOM 471 N ILE A 30 53.132 -87.744 -5.338 1.00 4.57 N ATOM 472 CA ILE A 30 51.887 -87.555 -6.090 1.00 5.58 C ATOM 473 C ILE A 30 52.035 -88.153 -7.494 1.00 7.26 C ATOM 474 O ILE A 30 51.106 -88.772 -8.001 1.00 9.46 O ATOM 475 CB ILE A 30 51.517 -86.065 -6.150 1.00 5.36 C ATOM 476 CG1 ILE A 30 51.089 -85.634 -4.733 1.00 2.94 C ATOM 477 CG2 ILE A 30 50.361 -85.851 -7.145 1.00 2.78 C ATOM 478 CD1 ILE A 30 50.608 -84.181 -4.721 1.00 2.00 C ATOM 479 H ILE A 30 53.661 -86.958 -5.087 1.00 0.00 H ATOM 480 HA ILE A 30 51.080 -88.089 -5.603 1.00 0.00 H ATOM 481 HB ILE A 30 52.378 -85.490 -6.458 1.00 0.00 H ATOM 482 HG12 ILE A 30 50.286 -86.271 -4.395 1.00 0.00 H ATOM 483 HG13 ILE A 30 51.936 -85.734 -4.070 1.00 0.00 H ATOM 484 HG21 ILE A 30 50.701 -86.065 -8.147 1.00 0.00 H ATOM 485 HG22 ILE A 30 50.020 -84.829 -7.102 1.00 0.00 H ATOM 486 HG23 ILE A 30 49.545 -86.513 -6.895 1.00 0.00 H ATOM 487 HD11 ILE A 30 50.738 -83.769 -3.731 1.00 0.00 H ATOM 488 HD12 ILE A 30 49.559 -84.152 -4.987 1.00 0.00 H ATOM 489 HD13 ILE A 30 51.178 -83.601 -5.432 1.00 0.00 H ATOM 490 N GLN A 31 53.198 -87.975 -8.118 1.00 7.06 N ATOM 491 CA GLN A 31 53.424 -88.519 -9.460 1.00 8.67 C ATOM 492 C GLN A 31 53.267 -90.032 -9.424 1.00 10.90 C ATOM 493 O GLN A 31 52.659 -90.635 -10.309 1.00 9.63 O ATOM 494 CB GLN A 31 54.849 -88.173 -9.909 1.00 9.12 C ATOM 495 CG GLN A 31 55.138 -88.799 -11.279 1.00 10.76 C ATOM 496 CD GLN A 31 56.512 -88.357 -11.773 1.00 13.78 C ATOM 497 OE1 GLN A 31 57.409 -88.101 -10.970 1.00 14.48 O ATOM 498 NE2 GLN A 31 56.736 -88.265 -13.056 1.00 14.76 N ATOM 499 H GLN A 31 53.916 -87.472 -7.681 1.00 0.00 H ATOM 500 HA GLN A 31 52.709 -88.092 -10.146 1.00 0.00 H ATOM 501 HB2 GLN A 31 54.951 -87.100 -9.979 1.00 0.00 H ATOM 502 HB3 GLN A 31 55.555 -88.555 -9.187 1.00 0.00 H ATOM 503 HG2 GLN A 31 55.122 -89.875 -11.196 1.00 0.00 H ATOM 504 HG3 GLN A 31 54.388 -88.482 -11.987 1.00 0.00 H ATOM 505 HE21 GLN A 31 56.024 -88.480 -13.694 1.00 0.00 H ATOM 506 HE22 GLN A 31 57.616 -87.982 -13.381 1.00 0.00 H ATOM 507 N ASP A 32 53.846 -90.626 -8.405 1.00 10.93 N ATOM 508 CA ASP A 32 53.795 -92.072 -8.265 1.00 14.01 C ATOM 509 C ASP A 32 52.352 -92.558 -8.142 1.00 14.04 C ATOM 510 O ASP A 32 51.992 -93.604 -8.681 1.00 13.39 O ATOM 511 CB ASP A 32 54.583 -92.502 -7.026 1.00 18.01 C ATOM 512 CG ASP A 32 54.624 -94.023 -6.935 1.00 24.33 C ATOM 513 OD1 ASP A 32 54.061 -94.664 -7.807 1.00 26.29 O ATOM 514 OD2 ASP A 32 55.218 -94.526 -5.995 1.00 25.17 O ATOM 515 H ASP A 32 54.340 -90.079 -7.752 1.00 0.00 H ATOM 516 HA ASP A 32 54.244 -92.525 -9.136 1.00 0.00 H ATOM 517 HB2 ASP A 32 55.591 -92.119 -7.091 1.00 0.00 H ATOM 518 HB3 ASP A 32 54.105 -92.104 -6.143 1.00 0.00 H ATOM 519 N LYS A 33 51.542 -91.815 -7.390 1.00 14.22 N ATOM 520 CA LYS A 33 50.151 -92.202 -7.152 1.00 14.00 C ATOM 521 C LYS A 33 49.189 -91.824 -8.291 1.00 12.37 C ATOM 522 O LYS A 33 48.257 -92.578 -8.573 1.00 12.17 O ATOM 523 CB LYS A 33 49.635 -91.537 -5.872 1.00 18.62 C ATOM 524 CG LYS A 33 50.514 -91.915 -4.653 1.00 24.00 C ATOM 525 CD LYS A 33 49.623 -92.214 -3.440 1.00 27.61 C ATOM 526 CE LYS A 33 50.487 -92.636 -2.249 1.00 27.64 C ATOM 527 NZ LYS A 33 51.493 -91.575 -1.960 1.00 30.06 N ATOM 528 H LYS A 33 51.897 -91.013 -6.954 1.00 0.00 H ATOM 529 HA LYS A 33 50.107 -93.272 -7.039 1.00 0.00 H ATOM 530 HB2 LYS A 33 49.650 -90.470 -6.042 1.00 0.00 H ATOM 531 HB3 LYS A 33 48.615 -91.852 -5.702 1.00 0.00 H ATOM 532 HG2 LYS A 33 51.108 -92.790 -4.879 1.00 0.00 H ATOM 533 HG3 LYS A 33 51.167 -91.093 -4.412 1.00 0.00 H ATOM 534 HD2 LYS A 33 49.060 -91.329 -3.182 1.00 0.00 H ATOM 535 HD3 LYS A 33 48.942 -93.014 -3.690 1.00 0.00 H ATOM 536 HE2 LYS A 33 49.855 -92.776 -1.385 1.00 0.00 H ATOM 537 HE3 LYS A 33 50.994 -93.561 -2.481 1.00 0.00 H ATOM 538 HZ1 LYS A 33 51.342 -90.769 -2.598 1.00 0.00 H ATOM 539 HZ2 LYS A 33 52.450 -91.958 -2.104 1.00 0.00 H ATOM 540 HZ3 LYS A 33 51.390 -91.259 -0.975 1.00 0.00 H ATOM 541 N GLU A 34 49.340 -90.629 -8.875 1.00 10.11 N ATOM 542 CA GLU A 34 48.383 -90.151 -9.896 1.00 10.07 C ATOM 543 C GLU A 34 48.920 -90.053 -11.331 1.00 9.32 C ATOM 544 O GLU A 34 48.141 -89.963 -12.280 1.00 11.61 O ATOM 545 CB GLU A 34 47.864 -88.783 -9.431 1.00 14.77 C ATOM 546 CG GLU A 34 47.031 -88.975 -8.156 1.00 18.75 C ATOM 547 CD GLU A 34 45.719 -89.685 -8.478 1.00 22.28 C ATOM 548 OE1 GLU A 34 45.326 -89.666 -9.633 1.00 21.95 O ATOM 549 OE2 GLU A 34 45.123 -90.231 -7.564 1.00 25.19 O ATOM 550 H GLU A 34 50.051 -90.028 -8.561 1.00 0.00 H ATOM 551 HA GLU A 34 47.536 -90.821 -9.920 1.00 0.00 H ATOM 552 HB2 GLU A 34 48.708 -88.140 -9.212 1.00 0.00 H ATOM 553 HB3 GLU A 34 47.269 -88.345 -10.215 1.00 0.00 H ATOM 554 HG2 GLU A 34 47.622 -89.600 -7.502 1.00 0.00 H ATOM 555 HG3 GLU A 34 46.830 -88.018 -7.699 1.00 0.00 H ATOM 556 N GLY A 35 50.236 -90.109 -11.492 1.00 7.22 N ATOM 557 CA GLY A 35 50.835 -90.063 -12.831 1.00 6.29 C ATOM 558 C GLY A 35 50.975 -88.640 -13.382 1.00 6.93 C ATOM 559 O GLY A 35 51.266 -88.445 -14.563 1.00 7.41 O ATOM 560 H GLY A 35 50.824 -90.204 -10.711 1.00 0.00 H ATOM 561 HA2 GLY A 35 51.814 -90.515 -12.783 1.00 0.00 H ATOM 562 HA3 GLY A 35 50.218 -90.629 -13.515 1.00 0.00 H ATOM 563 N ILE A 36 50.765 -87.658 -12.519 1.00 5.86 N ATOM 564 CA ILE A 36 50.866 -86.252 -12.924 1.00 6.07 C ATOM 565 C ILE A 36 52.333 -85.789 -12.823 1.00 6.36 C ATOM 566 O ILE A 36 52.882 -85.770 -11.722 1.00 6.18 O ATOM 567 CB ILE A 36 50.014 -85.393 -11.984 1.00 7.47 C ATOM 568 CG1 ILE A 36 48.580 -85.961 -11.877 1.00 8.52 C ATOM 569 CG2 ILE A 36 49.949 -83.961 -12.534 1.00 7.36 C ATOM 570 CD1 ILE A 36 47.947 -85.515 -10.555 1.00 9.49 C ATOM 571 H ILE A 36 50.522 -87.875 -11.590 1.00 0.00 H ATOM 572 HA ILE A 36 50.495 -86.139 -13.925 1.00 0.00 H ATOM 573 HB ILE A 36 50.474 -85.381 -11.004 1.00 0.00 H ATOM 574 HG12 ILE A 36 47.980 -85.601 -12.701 1.00 0.00 H ATOM 575 HG13 ILE A 36 48.607 -87.039 -11.903 1.00 0.00 H ATOM 576 HG21 ILE A 36 49.471 -83.320 -11.813 1.00 0.00 H ATOM 577 HG22 ILE A 36 49.378 -83.956 -13.451 1.00 0.00 H ATOM 578 HG23 ILE A 36 50.947 -83.600 -12.735 1.00 0.00 H ATOM 579 HD11 ILE A 36 48.558 -85.852 -9.730 1.00 0.00 H ATOM 580 HD12 ILE A 36 46.958 -85.939 -10.468 1.00 0.00 H ATOM 581 HD13 ILE A 36 47.880 -84.437 -10.535 1.00 0.00 H ATOM 582 N PRO A 37 52.996 -85.417 -13.909 1.00 8.65 N ATOM 583 CA PRO A 37 54.422 -84.964 -13.828 1.00 9.18 C ATOM 584 C PRO A 37 54.601 -83.738 -12.895 1.00 9.85 C ATOM 585 O PRO A 37 53.816 -82.792 -12.966 1.00 8.51 O ATOM 586 CB PRO A 37 54.807 -84.625 -15.281 1.00 11.42 C ATOM 587 CG PRO A 37 53.782 -85.305 -16.137 1.00 9.27 C ATOM 588 CD PRO A 37 52.502 -85.393 -15.300 1.00 8.33 C ATOM 589 HA PRO A 37 55.004 -85.778 -13.466 1.00 0.00 H ATOM 590 HB2 PRO A 37 54.774 -83.553 -15.439 1.00 0.00 H ATOM 591 HB3 PRO A 37 55.793 -85.004 -15.509 1.00 0.00 H ATOM 592 HG2 PRO A 37 53.606 -84.734 -17.040 1.00 0.00 H ATOM 593 HG3 PRO A 37 54.112 -86.303 -16.391 1.00 0.00 H ATOM 594 HD2 PRO A 37 51.869 -84.527 -15.458 1.00 0.00 H ATOM 595 HD3 PRO A 37 51.977 -86.305 -15.530 1.00 0.00 H ATOM 596 N PRO A 38 55.607 -83.734 -12.019 1.00 8.71 N ATOM 597 CA PRO A 38 55.855 -82.593 -11.067 1.00 9.08 C ATOM 598 C PRO A 38 55.868 -81.201 -11.722 1.00 9.28 C ATOM 599 O PRO A 38 55.502 -80.223 -11.072 1.00 6.50 O ATOM 600 CB PRO A 38 57.235 -82.900 -10.472 1.00 10.31 C ATOM 601 CG PRO A 38 57.379 -84.379 -10.561 1.00 10.81 C ATOM 602 CD PRO A 38 56.612 -84.809 -11.814 1.00 12.00 C ATOM 603 HA PRO A 38 55.090 -82.583 -10.314 1.00 0.00 H ATOM 604 HB2 PRO A 38 58.013 -82.413 -11.050 1.00 0.00 H ATOM 605 HB3 PRO A 38 57.283 -82.581 -9.444 1.00 0.00 H ATOM 606 HG2 PRO A 38 58.425 -84.651 -10.646 1.00 0.00 H ATOM 607 HG3 PRO A 38 56.942 -84.848 -9.690 1.00 0.00 H ATOM 608 HD2 PRO A 38 57.276 -84.876 -12.667 1.00 0.00 H ATOM 609 HD3 PRO A 38 56.125 -85.754 -11.631 1.00 0.00 H ATOM 610 N ASP A 39 56.305 -81.085 -12.964 1.00 11.20 N ATOM 611 CA ASP A 39 56.363 -79.769 -13.602 1.00 14.96 C ATOM 612 C ASP A 39 54.975 -79.221 -13.919 1.00 13.99 C ATOM 613 O ASP A 39 54.821 -78.029 -14.186 1.00 13.75 O ATOM 614 CB ASP A 39 57.226 -79.821 -14.867 1.00 24.16 C ATOM 615 CG ASP A 39 58.696 -80.009 -14.496 1.00 31.06 C ATOM 616 OD1 ASP A 39 59.043 -79.726 -13.360 1.00 35.55 O ATOM 617 OD2 ASP A 39 59.454 -80.428 -15.355 1.00 34.22 O ATOM 618 H ASP A 39 56.617 -81.882 -13.448 1.00 0.00 H ATOM 619 HA ASP A 39 56.835 -79.095 -12.902 1.00 0.00 H ATOM 620 HB2 ASP A 39 56.909 -80.650 -15.483 1.00 0.00 H ATOM 621 HB3 ASP A 39 57.100 -78.879 -15.380 1.00 0.00 H ATOM 622 N GLN A 40 53.963 -80.087 -13.897 1.00 11.60 N ATOM 623 CA GLN A 40 52.592 -79.660 -14.196 1.00 10.76 C ATOM 624 C GLN A 40 51.774 -79.449 -12.923 1.00 8.01 C ATOM 625 O GLN A 40 50.576 -79.172 -12.989 1.00 8.96 O ATOM 626 CB GLN A 40 51.887 -80.700 -15.073 1.00 11.14 C ATOM 627 CG GLN A 40 52.552 -80.752 -16.446 1.00 14.85 C ATOM 628 CD GLN A 40 51.714 -81.599 -17.398 1.00 16.11 C ATOM 629 OE1 GLN A 40 51.849 -81.483 -18.616 1.00 20.52 O ATOM 630 NE2 GLN A 40 50.856 -82.453 -16.912 1.00 18.16 N ATOM 631 H GLN A 40 54.136 -81.023 -13.665 1.00 0.00 H ATOM 632 HA GLN A 40 52.625 -78.724 -14.736 1.00 0.00 H ATOM 633 HB2 GLN A 40 51.955 -81.674 -14.608 1.00 0.00 H ATOM 634 HB3 GLN A 40 50.849 -80.429 -15.185 1.00 0.00 H ATOM 635 HG2 GLN A 40 52.643 -79.750 -16.834 1.00 0.00 H ATOM 636 HG3 GLN A 40 53.533 -81.191 -16.351 1.00 0.00 H ATOM 637 HE21 GLN A 40 50.753 -82.547 -15.941 1.00 0.00 H ATOM 638 HE22 GLN A 40 50.314 -83.002 -17.517 1.00 0.00 H ATOM 639 N GLN A 41 52.408 -79.624 -11.768 1.00 6.52 N ATOM 640 CA GLN A 41 51.706 -79.497 -10.485 1.00 3.87 C ATOM 641 C GLN A 41 52.067 -78.233 -9.699 1.00 4.79 C ATOM 642 O GLN A 41 53.235 -77.861 -9.586 1.00 6.34 O ATOM 643 CB GLN A 41 52.059 -80.709 -9.622 1.00 4.20 C ATOM 644 CG GLN A 41 51.412 -81.964 -10.200 1.00 3.20 C ATOM 645 CD GLN A 41 51.640 -83.140 -9.258 1.00 4.89 C ATOM 646 OE1 GLN A 41 51.258 -83.082 -8.089 1.00 5.21 O ATOM 647 NE2 GLN A 41 52.242 -84.210 -9.699 1.00 7.13 N ATOM 648 H GLN A 41 53.356 -79.880 -11.784 1.00 0.00 H ATOM 649 HA GLN A 41 50.638 -79.508 -10.654 1.00 0.00 H ATOM 650 HB2 GLN A 41 53.129 -80.835 -9.617 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.712 -80.556 -8.612 1.00 0.00 H ATOM 652 HG2 GLN A 41 50.355 -81.802 -10.325 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.864 -82.188 -11.153 1.00 0.00 H ATOM 654 HE21 GLN A 41 52.545 -84.254 -10.630 1.00 0.00 H ATOM 655 HE22 GLN A 41 52.390 -84.972 -9.099 1.00 0.00 H ATOM 656 N ARG A 42 51.035 -77.626 -9.100 1.00 5.73 N ATOM 657 CA ARG A 42 51.195 -76.446 -8.243 1.00 6.97 C ATOM 658 C ARG A 42 50.525 -76.736 -6.901 1.00 7.15 C ATOM 659 O ARG A 42 49.348 -77.085 -6.861 1.00 7.33 O ATOM 660 CB ARG A 42 50.554 -75.200 -8.859 1.00 13.23 C ATOM 661 CG ARG A 42 51.375 -74.718 -10.049 1.00 21.27 C ATOM 662 CD ARG A 42 50.712 -73.473 -10.643 1.00 26.14 C ATOM 663 NE ARG A 42 51.474 -72.985 -11.788 1.00 32.26 N ATOM 664 CZ ARG A 42 51.142 -71.853 -12.400 1.00 34.32 C ATOM 665 NH1 ARG A 42 51.541 -70.708 -11.917 1.00 35.30 N ATOM 666 NH2 ARG A 42 50.413 -71.886 -13.483 1.00 36.39 N ATOM 667 H ARG A 42 50.140 -78.008 -9.209 1.00 0.00 H ATOM 668 HA ARG A 42 52.240 -76.262 -8.080 1.00 0.00 H ATOM 669 HB2 ARG A 42 49.569 -75.447 -9.203 1.00 0.00 H ATOM 670 HB3 ARG A 42 50.496 -74.417 -8.119 1.00 0.00 H ATOM 671 HG2 ARG A 42 52.375 -74.476 -9.723 1.00 0.00 H ATOM 672 HG3 ARG A 42 51.413 -75.494 -10.797 1.00 0.00 H ATOM 673 HD2 ARG A 42 49.711 -73.719 -10.962 1.00 0.00 H ATOM 674 HD3 ARG A 42 50.665 -72.701 -9.888 1.00 0.00 H ATOM 675 HE ARG A 42 52.243 -73.501 -12.111 1.00 0.00 H ATOM 676 HH11 ARG A 42 52.097 -70.682 -11.086 1.00 0.00 H ATOM 677 HH12 ARG A 42 51.293 -69.857 -12.379 1.00 0.00 H ATOM 678 HH21 ARG A 42 50.105 -72.763 -13.853 1.00 0.00 H ATOM 679 HH22 ARG A 42 50.163 -71.034 -13.943 1.00 0.00 H ATOM 680 N LEU A 43 51.265 -76.609 -5.802 1.00 4.65 N ATOM 681 CA LEU A 43 50.719 -76.878 -4.464 1.00 3.51 C ATOM 682 C LEU A 43 50.510 -75.579 -3.692 1.00 5.56 C ATOM 683 O LEU A 43 51.398 -74.730 -3.619 1.00 4.19 O ATOM 684 CB LEU A 43 51.685 -77.803 -3.711 1.00 3.74 C ATOM 685 CG LEU A 43 51.696 -79.224 -4.294 1.00 6.32 C ATOM 686 CD1 LEU A 43 52.850 -79.995 -3.649 1.00 9.55 C ATOM 687 CD2 LEU A 43 50.379 -79.951 -3.966 1.00 6.41 C ATOM 688 H LEU A 43 52.203 -76.332 -5.891 1.00 0.00 H ATOM 689 HA LEU A 43 49.764 -77.365 -4.560 1.00 0.00 H ATOM 690 HB2 LEU A 43 52.684 -77.392 -3.754 1.00 0.00 H ATOM 691 HB3 LEU A 43 51.354 -77.834 -2.684 1.00 0.00 H ATOM 692 HG LEU A 43 51.838 -79.180 -5.364 1.00 0.00 H ATOM 693 HD11 LEU A 43 52.768 -79.929 -2.574 1.00 0.00 H ATOM 694 HD12 LEU A 43 53.789 -79.567 -3.965 1.00 0.00 H ATOM 695 HD13 LEU A 43 52.806 -81.031 -3.951 1.00 0.00 H ATOM 696 HD21 LEU A 43 50.100 -79.754 -2.942 1.00 0.00 H ATOM 697 HD22 LEU A 43 50.513 -81.015 -4.099 1.00 0.00 H ATOM 698 HD23 LEU A 43 49.598 -79.610 -4.623 1.00 0.00 H ATOM 699 N ILE A 44 49.314 -75.444 -3.117 1.00 4.58 N ATOM 700 CA ILE A 44 48.952 -74.256 -2.340 1.00 5.55 C ATOM 701 C ILE A 44 48.514 -74.653 -0.929 1.00 5.46 C ATOM 702 O ILE A 44 47.772 -75.622 -0.741 1.00 6.04 O ATOM 703 CB ILE A 44 47.793 -73.495 -3.037 1.00 6.80 C ATOM 704 CG1 ILE A 44 48.314 -72.630 -4.219 1.00 10.31 C ATOM 705 CG2 ILE A 44 47.087 -72.560 -2.030 1.00 7.39 C ATOM 706 CD1 ILE A 44 48.309 -73.399 -5.545 1.00 13.90 C ATOM 707 H ILE A 44 48.653 -76.158 -3.226 1.00 0.00 H ATOM 708 HA ILE A 44 49.805 -73.597 -2.258 1.00 0.00 H ATOM 709 HB ILE A 44 47.073 -74.214 -3.405 1.00 0.00 H ATOM 710 HG12 ILE A 44 47.678 -71.761 -4.312 1.00 0.00 H ATOM 711 HG13 ILE A 44 49.310 -72.290 -4.023 1.00 0.00 H ATOM 712 HG21 ILE A 44 47.831 -72.045 -1.439 1.00 0.00 H ATOM 713 HG22 ILE A 44 46.450 -73.141 -1.381 1.00 0.00 H ATOM 714 HG23 ILE A 44 46.489 -71.835 -2.565 1.00 0.00 H ATOM 715 HD11 ILE A 44 48.305 -74.463 -5.358 1.00 0.00 H ATOM 716 HD12 ILE A 44 49.201 -73.140 -6.100 1.00 0.00 H ATOM 717 HD13 ILE A 44 47.435 -73.127 -6.118 1.00 0.00 H ATOM 718 N PHE A 45 48.947 -73.857 0.049 1.00 6.75 N ATOM 719 CA PHE A 45 48.572 -74.071 1.445 1.00 4.70 C ATOM 720 C PHE A 45 48.249 -72.728 2.082 1.00 6.34 C ATOM 721 O PHE A 45 49.051 -71.795 2.029 1.00 5.45 O ATOM 722 CB PHE A 45 49.696 -74.762 2.218 1.00 5.51 C ATOM 723 CG PHE A 45 49.307 -74.884 3.674 1.00 5.98 C ATOM 724 CD1 PHE A 45 48.303 -75.782 4.056 1.00 6.86 C ATOM 725 CD2 PHE A 45 49.951 -74.102 4.642 1.00 5.87 C ATOM 726 CE1 PHE A 45 47.943 -75.899 5.405 1.00 6.68 C ATOM 727 CE2 PHE A 45 49.591 -74.218 5.990 1.00 6.64 C ATOM 728 CZ PHE A 45 48.587 -75.117 6.372 1.00 6.84 C ATOM 729 H PHE A 45 49.507 -73.089 -0.177 1.00 0.00 H ATOM 730 HA PHE A 45 47.685 -74.692 1.480 1.00 0.00 H ATOM 731 HB2 PHE A 45 49.857 -75.746 1.808 1.00 0.00 H ATOM 732 HB3 PHE A 45 50.601 -74.185 2.132 1.00 0.00 H ATOM 733 HD1 PHE A 45 47.806 -76.385 3.311 1.00 0.00 H ATOM 734 HD2 PHE A 45 50.725 -73.408 4.348 1.00 0.00 H ATOM 735 HE1 PHE A 45 47.168 -76.592 5.699 1.00 0.00 H ATOM 736 HE2 PHE A 45 50.088 -73.615 6.736 1.00 0.00 H ATOM 737 HZ PHE A 45 48.309 -75.207 7.412 1.00 0.00 H ATOM 738 N ALA A 46 47.073 -72.636 2.682 1.00 6.53 N ATOM 739 CA ALA A 46 46.642 -71.407 3.330 1.00 7.15 C ATOM 740 C ALA A 46 46.824 -70.193 2.418 1.00 9.00 C ATOM 741 O ALA A 46 47.168 -69.104 2.877 1.00 11.15 O ATOM 742 CB ALA A 46 47.402 -71.223 4.646 1.00 8.99 C ATOM 743 H ALA A 46 46.482 -73.417 2.700 1.00 0.00 H ATOM 744 HA ALA A 46 45.590 -71.500 3.561 1.00 0.00 H ATOM 745 HB1 ALA A 46 46.888 -70.498 5.259 1.00 0.00 H ATOM 746 HB2 ALA A 46 48.402 -70.874 4.437 1.00 0.00 H ATOM 747 HB3 ALA A 46 47.451 -72.167 5.169 1.00 0.00 H ATOM 748 N GLY A 47 46.528 -70.379 1.129 1.00 9.35 N ATOM 749 CA GLY A 47 46.595 -69.277 0.168 1.00 11.68 C ATOM 750 C GLY A 47 47.995 -68.995 -0.387 1.00 11.14 C ATOM 751 O GLY A 47 48.152 -68.072 -1.186 1.00 13.93 O ATOM 752 H GLY A 47 46.210 -71.255 0.828 1.00 0.00 H ATOM 753 HA2 GLY A 47 45.944 -69.492 -0.666 1.00 0.00 H ATOM 754 HA3 GLY A 47 46.234 -68.382 0.655 1.00 0.00 H ATOM 755 N LYS A 48 49.019 -69.750 0.032 1.00 10.47 N ATOM 756 CA LYS A 48 50.390 -69.502 -0.454 1.00 8.82 C ATOM 757 C LYS A 48 50.898 -70.651 -1.329 1.00 7.68 C ATOM 758 O LYS A 48 50.706 -71.821 -1.001 1.00 6.47 O ATOM 759 CB LYS A 48 51.342 -69.366 0.734 1.00 9.74 C ATOM 760 CG LYS A 48 50.844 -68.276 1.689 1.00 14.14 C ATOM 761 CD LYS A 48 51.804 -68.146 2.879 1.00 16.32 C ATOM 762 CE LYS A 48 51.651 -69.344 3.824 1.00 20.04 C ATOM 763 NZ LYS A 48 52.249 -69.007 5.148 1.00 23.92 N ATOM 764 H LYS A 48 48.869 -70.459 0.687 1.00 0.00 H ATOM 765 HA LYS A 48 50.420 -68.588 -1.029 1.00 0.00 H ATOM 766 HB2 LYS A 48 51.372 -70.324 1.228 1.00 0.00 H ATOM 767 HB3 LYS A 48 52.338 -69.124 0.392 1.00 0.00 H ATOM 768 HG2 LYS A 48 50.801 -67.330 1.167 1.00 0.00 H ATOM 769 HG3 LYS A 48 49.857 -68.526 2.044 1.00 0.00 H ATOM 770 HD2 LYS A 48 52.820 -68.107 2.513 1.00 0.00 H ATOM 771 HD3 LYS A 48 51.585 -67.236 3.418 1.00 0.00 H ATOM 772 HE2 LYS A 48 50.605 -69.578 3.954 1.00 0.00 H ATOM 773 HE3 LYS A 48 52.163 -70.200 3.409 1.00 0.00 H ATOM 774 HZ1 LYS A 48 52.771 -69.829 5.512 1.00 0.00 H ATOM 775 HZ2 LYS A 48 51.491 -68.753 5.815 1.00 0.00 H ATOM 776 HZ3 LYS A 48 52.901 -68.205 5.040 1.00 0.00 H ATOM 777 N GLN A 49 51.590 -70.308 -2.420 1.00 8.89 N ATOM 778 CA GLN A 49 52.161 -71.332 -3.297 1.00 7.18 C ATOM 779 C GLN A 49 53.442 -71.852 -2.652 1.00 8.23 C ATOM 780 O GLN A 49 54.303 -71.069 -2.251 1.00 9.70 O ATOM 781 CB GLN A 49 52.471 -70.752 -4.678 1.00 11.67 C ATOM 782 CG GLN A 49 51.166 -70.451 -5.417 1.00 15.82 C ATOM 783 CD GLN A 49 51.451 -69.658 -6.690 1.00 20.21 C ATOM 784 OE1 GLN A 49 50.559 -69.474 -7.518 1.00 23.23 O ATOM 785 NE2 GLN A 49 52.648 -69.182 -6.902 1.00 20.67 N ATOM 786 H GLN A 49 51.749 -69.360 -2.620 1.00 0.00 H ATOM 787 HA GLN A 49 51.463 -72.150 -3.397 1.00 0.00 H ATOM 788 HB2 GLN A 49 53.040 -69.844 -4.565 1.00 0.00 H ATOM 789 HB3 GLN A 49 53.042 -71.470 -5.247 1.00 0.00 H ATOM 790 HG2 GLN A 49 50.683 -71.380 -5.678 1.00 0.00 H ATOM 791 HG3 GLN A 49 50.515 -69.876 -4.776 1.00 0.00 H ATOM 792 HE21 GLN A 49 53.360 -69.335 -6.247 1.00 0.00 H ATOM 793 HE22 GLN A 49 52.835 -68.674 -7.718 1.00 0.00 H ATOM 794 N LEU A 50 53.564 -73.170 -2.546 1.00 6.51 N ATOM 795 CA LEU A 50 54.748 -73.773 -1.939 1.00 7.41 C ATOM 796 C LEU A 50 55.857 -73.978 -2.974 1.00 8.27 C ATOM 797 O LEU A 50 55.599 -74.403 -4.099 1.00 8.34 O ATOM 798 CB LEU A 50 54.377 -75.119 -1.317 1.00 7.13 C ATOM 799 CG LEU A 50 53.170 -74.949 -0.389 1.00 7.53 C ATOM 800 CD1 LEU A 50 52.755 -76.318 0.160 1.00 8.14 C ATOM 801 CD2 LEU A 50 53.529 -74.009 0.773 1.00 9.11 C ATOM 802 H LEU A 50 52.844 -73.747 -2.875 1.00 0.00 H ATOM 803 HA LEU A 50 55.118 -73.131 -1.153 1.00 0.00 H ATOM 804 HB2 LEU A 50 54.137 -75.831 -2.094 1.00 0.00 H ATOM 805 HB3 LEU A 50 55.216 -75.485 -0.753 1.00 0.00 H ATOM 806 HG LEU A 50 52.354 -74.529 -0.960 1.00 0.00 H ATOM 807 HD11 LEU A 50 52.762 -77.047 -0.638 1.00 0.00 H ATOM 808 HD12 LEU A 50 51.763 -76.253 0.576 1.00 0.00 H ATOM 809 HD13 LEU A 50 53.448 -76.622 0.930 1.00 0.00 H ATOM 810 HD21 LEU A 50 52.857 -74.180 1.600 1.00 0.00 H ATOM 811 HD22 LEU A 50 53.438 -72.984 0.448 1.00 0.00 H ATOM 812 HD23 LEU A 50 54.543 -74.197 1.092 1.00 0.00 H ATOM 813 N GLU A 51 57.094 -73.652 -2.584 1.00 9.43 N ATOM 814 CA GLU A 51 58.241 -73.784 -3.498 1.00 11.90 C ATOM 815 C GLU A 51 58.889 -75.167 -3.390 1.00 11.49 C ATOM 816 O GLU A 51 58.833 -75.816 -2.345 1.00 9.88 O ATOM 817 CB GLU A 51 59.265 -72.688 -3.204 1.00 16.56 C ATOM 818 CG GLU A 51 58.716 -71.337 -3.669 1.00 26.06 C ATOM 819 CD GLU A 51 59.718 -70.232 -3.353 1.00 29.86 C ATOM 820 OE1 GLU A 51 60.613 -70.481 -2.562 1.00 32.13 O ATOM 821 OE2 GLU A 51 59.576 -69.155 -3.907 1.00 33.44 O ATOM 822 H GLU A 51 57.237 -73.297 -1.683 1.00 0.00 H ATOM 823 HA GLU A 51 57.876 -73.677 -4.509 1.00 0.00 H ATOM 824 HB2 GLU A 51 59.455 -72.661 -2.145 1.00 0.00 H ATOM 825 HB3 GLU A 51 60.183 -72.897 -3.729 1.00 0.00 H ATOM 826 HG2 GLU A 51 58.554 -71.381 -4.736 1.00 0.00 H ATOM 827 HG3 GLU A 51 57.778 -71.124 -3.178 1.00 0.00 H ATOM 828 N ASP A 52 59.458 -75.626 -4.517 1.00 12.71 N ATOM 829 CA ASP A 52 60.062 -76.958 -4.594 1.00 16.56 C ATOM 830 C ASP A 52 61.357 -77.099 -3.779 1.00 15.83 C ATOM 831 O ASP A 52 61.761 -78.218 -3.463 1.00 17.21 O ATOM 832 CB ASP A 52 60.335 -77.309 -6.058 1.00 21.05 C ATOM 833 CG ASP A 52 59.016 -77.504 -6.791 1.00 25.12 C ATOM 834 OD1 ASP A 52 57.987 -77.361 -6.156 1.00 28.37 O ATOM 835 OD2 ASP A 52 59.056 -77.794 -7.975 1.00 25.82 O ATOM 836 H ASP A 52 59.434 -75.086 -5.325 1.00 0.00 H ATOM 837 HA ASP A 52 59.370 -77.673 -4.206 1.00 0.00 H ATOM 838 HB2 ASP A 52 60.896 -76.523 -6.535 1.00 0.00 H ATOM 839 HB3 ASP A 52 60.889 -78.225 -6.097 1.00 0.00 H ATOM 840 N GLY A 53 62.014 -75.993 -3.445 1.00 15.00 N ATOM 841 CA GLY A 53 63.269 -76.059 -2.673 1.00 11.77 C ATOM 842 C GLY A 53 63.041 -75.882 -1.166 1.00 11.10 C ATOM 843 O GLY A 53 64.001 -75.799 -0.400 1.00 11.25 O ATOM 844 H GLY A 53 61.663 -75.121 -3.722 1.00 0.00 H ATOM 845 HA2 GLY A 53 63.746 -77.016 -2.839 1.00 0.00 H ATOM 846 HA3 GLY A 53 63.926 -75.278 -3.023 1.00 0.00 H ATOM 847 N ARG A 54 61.783 -75.821 -0.746 1.00 8.53 N ATOM 848 CA ARG A 54 61.459 -75.647 0.684 1.00 9.05 C ATOM 849 C ARG A 54 60.794 -76.903 1.272 1.00 8.96 C ATOM 850 O ARG A 54 60.342 -77.778 0.531 1.00 11.60 O ATOM 851 CB ARG A 54 60.541 -74.432 0.814 1.00 7.97 C ATOM 852 CG ARG A 54 61.332 -73.138 0.471 1.00 9.62 C ATOM 853 CD ARG A 54 61.530 -72.281 1.719 1.00 12.20 C ATOM 854 NE ARG A 54 62.308 -71.085 1.391 1.00 18.23 N ATOM 855 CZ ARG A 54 63.249 -70.618 2.211 1.00 22.08 C ATOM 856 NH1 ARG A 54 63.933 -71.441 2.959 1.00 25.50 N ATOM 857 NH2 ARG A 54 63.489 -69.336 2.263 1.00 23.38 N ATOM 858 H ARG A 54 61.053 -75.890 -1.402 1.00 0.00 H ATOM 859 HA ARG A 54 62.367 -75.455 1.241 1.00 0.00 H ATOM 860 HB2 ARG A 54 59.716 -74.545 0.124 1.00 0.00 H ATOM 861 HB3 ARG A 54 60.158 -74.378 1.823 1.00 0.00 H ATOM 862 HG2 ARG A 54 62.306 -73.391 0.069 1.00 0.00 H ATOM 863 HG3 ARG A 54 60.802 -72.572 -0.278 1.00 0.00 H ATOM 864 HD2 ARG A 54 60.565 -71.987 2.100 1.00 0.00 H ATOM 865 HD3 ARG A 54 62.049 -72.868 2.466 1.00 0.00 H ATOM 866 HE ARG A 54 62.133 -70.617 0.548 1.00 0.00 H ATOM 867 HH11 ARG A 54 63.751 -72.423 2.917 1.00 0.00 H ATOM 868 HH12 ARG A 54 64.638 -71.088 3.574 1.00 0.00 H ATOM 869 HH21 ARG A 54 62.967 -68.706 1.689 1.00 0.00 H ATOM 870 HH22 ARG A 54 64.196 -68.985 2.877 1.00 0.00 H ATOM 871 N THR A 55 60.755 -76.996 2.619 1.00 9.05 N ATOM 872 CA THR A 55 60.155 -78.163 3.300 1.00 9.03 C ATOM 873 C THR A 55 58.795 -77.846 3.913 1.00 8.15 C ATOM 874 O THR A 55 58.413 -76.691 4.068 1.00 5.91 O ATOM 875 CB THR A 55 61.042 -78.670 4.444 1.00 11.15 C ATOM 876 OG1 THR A 55 61.110 -77.685 5.465 1.00 11.95 O ATOM 877 CG2 THR A 55 62.449 -78.967 3.924 1.00 11.71 C ATOM 878 H THR A 55 61.139 -76.271 3.151 1.00 0.00 H ATOM 879 HA THR A 55 60.026 -78.954 2.592 1.00 0.00 H ATOM 880 HB THR A 55 60.614 -79.579 4.838 1.00 0.00 H ATOM 881 HG1 THR A 55 62.025 -77.404 5.546 1.00 0.00 H ATOM 882 HG21 THR A 55 62.903 -78.055 3.567 1.00 0.00 H ATOM 883 HG22 THR A 55 62.390 -79.680 3.115 1.00 0.00 H ATOM 884 HG23 THR A 55 63.048 -79.380 4.725 1.00 0.00 H ATOM 885 N LEU A 56 58.088 -78.918 4.286 1.00 6.91 N ATOM 886 CA LEU A 56 56.773 -78.783 4.921 1.00 8.29 C ATOM 887 C LEU A 56 56.881 -77.991 6.222 1.00 8.05 C ATOM 888 O LEU A 56 56.024 -77.154 6.508 1.00 10.17 O ATOM 889 CB LEU A 56 56.174 -80.161 5.240 1.00 6.60 C ATOM 890 CG LEU A 56 55.986 -80.983 3.959 1.00 7.73 C ATOM 891 CD1 LEU A 56 55.607 -82.415 4.341 1.00 9.85 C ATOM 892 CD2 LEU A 56 54.865 -80.389 3.097 1.00 8.64 C ATOM 893 H LEU A 56 58.463 -79.813 4.124 1.00 0.00 H ATOM 894 HA LEU A 56 56.101 -78.252 4.276 1.00 0.00 H ATOM 895 HB2 LEU A 56 56.843 -80.693 5.902 1.00 0.00 H ATOM 896 HB3 LEU A 56 55.217 -80.030 5.723 1.00 0.00 H ATOM 897 HG LEU A 56 56.917 -81.004 3.410 1.00 0.00 H ATOM 898 HD11 LEU A 56 54.733 -82.398 4.975 1.00 0.00 H ATOM 899 HD12 LEU A 56 56.428 -82.875 4.871 1.00 0.00 H ATOM 900 HD13 LEU A 56 55.393 -82.982 3.447 1.00 0.00 H ATOM 901 HD21 LEU A 56 54.010 -80.172 3.720 1.00 0.00 H ATOM 902 HD22 LEU A 56 54.580 -81.100 2.337 1.00 0.00 H ATOM 903 HD23 LEU A 56 55.203 -79.484 2.628 1.00 0.00 H ATOM 904 N SER A 57 57.918 -78.259 7.026 1.00 8.92 N ATOM 905 CA SER A 57 58.062 -77.549 8.294 1.00 9.00 C ATOM 906 C SER A 57 58.221 -76.045 8.088 1.00 9.44 C ATOM 907 O SER A 57 57.801 -75.252 8.930 1.00 10.91 O ATOM 908 CB SER A 57 59.234 -78.094 9.112 1.00 10.32 C ATOM 909 OG SER A 57 59.446 -77.256 10.240 1.00 13.59 O ATOM 910 H SER A 57 58.565 -78.944 6.788 1.00 0.00 H ATOM 911 HA SER A 57 57.153 -77.700 8.855 1.00 0.00 H ATOM 912 HB2 SER A 57 59.010 -79.091 9.452 1.00 0.00 H ATOM 913 HB3 SER A 57 60.119 -78.112 8.490 1.00 0.00 H ATOM 914 HG SER A 57 60.179 -76.670 10.040 1.00 0.00 H ATOM 915 N ASP A 58 58.822 -75.655 6.978 1.00 9.11 N ATOM 916 CA ASP A 58 59.019 -74.237 6.698 1.00 7.91 C ATOM 917 C ASP A 58 57.674 -73.520 6.584 1.00 9.12 C ATOM 918 O ASP A 58 57.575 -72.329 6.876 1.00 8.61 O ATOM 919 CB ASP A 58 59.810 -74.060 5.399 1.00 8.41 C ATOM 920 CG ASP A 58 61.254 -74.508 5.599 1.00 11.50 C ATOM 921 OD1 ASP A 58 61.712 -74.477 6.729 1.00 10.05 O ATOM 922 OD2 ASP A 58 61.879 -74.879 4.619 1.00 11.70 O ATOM 923 H ASP A 58 59.147 -76.327 6.338 1.00 0.00 H ATOM 924 HA ASP A 58 59.580 -73.797 7.509 1.00 0.00 H ATOM 925 HB2 ASP A 58 59.356 -74.642 4.614 1.00 0.00 H ATOM 926 HB3 ASP A 58 59.800 -73.021 5.102 1.00 0.00 H ATOM 927 N TYR A 59 56.636 -74.250 6.156 1.00 7.97 N ATOM 928 CA TYR A 59 55.298 -73.660 6.009 1.00 8.45 C ATOM 929 C TYR A 59 54.405 -73.981 7.208 1.00 10.98 C ATOM 930 O TYR A 59 53.189 -73.799 7.149 1.00 12.95 O ATOM 931 CB TYR A 59 54.603 -74.164 4.744 1.00 7.94 C ATOM 932 CG TYR A 59 55.333 -73.662 3.526 1.00 6.91 C ATOM 933 CD1 TYR A 59 55.004 -72.424 2.962 1.00 6.98 C ATOM 934 CD2 TYR A 59 56.347 -74.439 2.962 1.00 4.59 C ATOM 935 CE1 TYR A 59 55.691 -71.967 1.831 1.00 6.52 C ATOM 936 CE2 TYR A 59 57.032 -73.986 1.835 1.00 5.39 C ATOM 937 CZ TYR A 59 56.707 -72.749 1.266 1.00 6.76 C ATOM 938 OH TYR A 59 57.384 -72.301 0.149 1.00 7.63 O ATOM 939 H TYR A 59 56.768 -75.199 5.947 1.00 0.00 H ATOM 940 HA TYR A 59 55.393 -72.585 5.960 1.00 0.00 H ATOM 941 HB2 TYR A 59 54.602 -75.245 4.728 1.00 0.00 H ATOM 942 HB3 TYR A 59 53.586 -73.801 4.735 1.00 0.00 H ATOM 943 HD1 TYR A 59 54.221 -71.822 3.398 1.00 0.00 H ATOM 944 HD2 TYR A 59 56.597 -75.393 3.398 1.00 0.00 H ATOM 945 HE1 TYR A 59 55.439 -71.012 1.395 1.00 0.00 H ATOM 946 HE2 TYR A 59 57.811 -74.591 1.403 1.00 0.00 H ATOM 947 HH TYR A 59 57.987 -71.607 0.425 1.00 0.00 H ATOM 948 N ASN A 60 55.014 -74.452 8.302 1.00 12.38 N ATOM 949 CA ASN A 60 54.294 -74.794 9.528 1.00 13.94 C ATOM 950 C ASN A 60 53.093 -75.698 9.258 1.00 14.16 C ATOM 951 O ASN A 60 52.047 -75.555 9.890 1.00 14.26 O ATOM 952 CB ASN A 60 53.835 -73.529 10.253 1.00 19.23 C ATOM 953 CG ASN A 60 55.040 -72.671 10.621 1.00 22.65 C ATOM 954 OD1 ASN A 60 55.057 -71.472 10.342 1.00 25.45 O ATOM 955 ND2 ASN A 60 56.053 -73.215 11.237 1.00 24.09 N ATOM 956 H ASN A 60 55.980 -74.571 8.288 1.00 0.00 H ATOM 957 HA ASN A 60 54.979 -75.325 10.172 1.00 0.00 H ATOM 958 HB2 ASN A 60 53.175 -72.966 9.609 1.00 0.00 H ATOM 959 HB3 ASN A 60 53.306 -73.805 11.154 1.00 0.00 H ATOM 960 HD21 ASN A 60 56.036 -74.170 11.460 1.00 0.00 H ATOM 961 HD22 ASN A 60 56.830 -72.670 11.479 1.00 0.00 H ATOM 962 N ILE A 61 53.257 -76.647 8.344 1.00 11.08 N ATOM 963 CA ILE A 61 52.180 -77.588 8.038 1.00 11.78 C ATOM 964 C ILE A 61 52.195 -78.688 9.098 1.00 13.74 C ATOM 965 O ILE A 61 53.226 -79.318 9.335 1.00 14.60 O ATOM 966 CB ILE A 61 52.373 -78.131 6.612 1.00 11.80 C ATOM 967 CG1 ILE A 61 52.208 -76.967 5.632 1.00 11.56 C ATOM 968 CG2 ILE A 61 51.324 -79.201 6.290 1.00 13.29 C ATOM 969 CD1 ILE A 61 52.616 -77.390 4.218 1.00 11.42 C ATOM 970 H ILE A 61 54.124 -76.738 7.894 1.00 0.00 H ATOM 971 HA ILE A 61 51.233 -77.069 8.100 1.00 0.00 H ATOM 972 HB ILE A 61 53.364 -78.548 6.518 1.00 0.00 H ATOM 973 HG12 ILE A 61 51.175 -76.652 5.626 1.00 0.00 H ATOM 974 HG13 ILE A 61 52.828 -76.143 5.951 1.00 0.00 H ATOM 975 HG21 ILE A 61 51.301 -79.947 7.069 1.00 0.00 H ATOM 976 HG22 ILE A 61 51.572 -79.674 5.350 1.00 0.00 H ATOM 977 HG23 ILE A 61 50.358 -78.733 6.209 1.00 0.00 H ATOM 978 HD11 ILE A 61 53.693 -77.434 4.154 1.00 0.00 H ATOM 979 HD12 ILE A 61 52.243 -76.669 3.506 1.00 0.00 H ATOM 980 HD13 ILE A 61 52.202 -78.362 3.996 1.00 0.00 H ATOM 981 N GLN A 62 51.052 -78.881 9.775 1.00 13.97 N ATOM 982 CA GLN A 62 50.938 -79.867 10.859 1.00 15.52 C ATOM 983 C GLN A 62 50.124 -81.092 10.440 1.00 13.94 C ATOM 984 O GLN A 62 49.500 -81.113 9.378 1.00 12.15 O ATOM 985 CB GLN A 62 50.269 -79.198 12.062 1.00 19.53 C ATOM 986 CG GLN A 62 51.170 -78.086 12.606 1.00 26.38 C ATOM 987 CD GLN A 62 52.445 -78.681 13.195 1.00 30.61 C ATOM 988 OE1 GLN A 62 52.383 -79.538 14.077 1.00 33.23 O ATOM 989 NE2 GLN A 62 53.605 -78.271 12.760 1.00 32.71 N ATOM 990 H GLN A 62 50.277 -78.325 9.559 1.00 0.00 H ATOM 991 HA GLN A 62 51.930 -80.191 11.135 1.00 0.00 H ATOM 992 HB2 GLN A 62 49.318 -78.778 11.765 1.00 0.00 H ATOM 993 HB3 GLN A 62 50.105 -79.937 12.830 1.00 0.00 H ATOM 994 HG2 GLN A 62 51.426 -77.411 11.803 1.00 0.00 H ATOM 995 HG3 GLN A 62 50.642 -77.543 13.376 1.00 0.00 H ATOM 996 HE21 GLN A 62 53.652 -77.587 12.060 1.00 0.00 H ATOM 997 HE22 GLN A 62 54.430 -78.646 13.135 1.00 0.00 H ATOM 998 N LYS A 63 50.170 -82.122 11.287 1.00 11.73 N ATOM 999 CA LYS A 63 49.454 -83.356 10.970 1.00 11.97 C ATOM 1000 C LYS A 63 47.995 -83.080 10.611 1.00 10.41 C ATOM 1001 O LYS A 63 47.346 -82.211 11.192 1.00 9.59 O ATOM 1002 CB LYS A 63 49.492 -84.376 12.112 1.00 13.73 C ATOM 1003 CG LYS A 63 48.854 -83.771 13.365 1.00 16.98 C ATOM 1004 CD LYS A 63 49.030 -84.735 14.541 1.00 20.19 C ATOM 1005 CE LYS A 63 48.221 -84.237 15.740 1.00 23.42 C ATOM 1006 NZ LYS A 63 48.314 -85.227 16.850 1.00 25.97 N ATOM 1007 H LYS A 63 50.715 -82.058 12.097 1.00 0.00 H ATOM 1008 HA LYS A 63 49.938 -83.812 10.117 1.00 0.00 H ATOM 1009 HB2 LYS A 63 48.943 -85.260 11.820 1.00 0.00 H ATOM 1010 HB3 LYS A 63 50.516 -84.644 12.329 1.00 0.00 H ATOM 1011 HG2 LYS A 63 49.332 -82.830 13.595 1.00 0.00 H ATOM 1012 HG3 LYS A 63 47.802 -83.608 13.190 1.00 0.00 H ATOM 1013 HD2 LYS A 63 48.681 -85.717 14.254 1.00 0.00 H ATOM 1014 HD3 LYS A 63 50.075 -84.789 14.810 1.00 0.00 H ATOM 1015 HE2 LYS A 63 48.616 -83.287 16.071 1.00 0.00 H ATOM 1016 HE3 LYS A 63 47.187 -84.115 15.451 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 47.449 -85.185 17.425 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 49.138 -85.005 17.444 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 48.418 -86.183 16.455 1.00 0.00 H ATOM 1020 N GLU A 64 47.510 -83.826 9.624 1.00 10.04 N ATOM 1021 CA GLU A 64 46.142 -83.694 9.123 1.00 10.94 C ATOM 1022 C GLU A 64 45.896 -82.363 8.424 1.00 9.74 C ATOM 1023 O GLU A 64 44.747 -81.950 8.267 1.00 9.42 O ATOM 1024 CB GLU A 64 45.062 -83.890 10.188 1.00 18.31 C ATOM 1025 CG GLU A 64 45.120 -85.326 10.713 1.00 24.16 C ATOM 1026 CD GLU A 64 43.900 -85.603 11.585 1.00 29.00 C ATOM 1027 OE1 GLU A 64 43.189 -84.659 11.892 1.00 31.72 O ATOM 1028 OE2 GLU A 64 43.696 -86.753 11.936 1.00 32.61 O ATOM 1029 H GLU A 64 48.100 -84.486 9.202 1.00 0.00 H ATOM 1030 HA GLU A 64 45.989 -84.425 8.345 1.00 0.00 H ATOM 1031 HB2 GLU A 64 45.228 -83.193 10.996 1.00 0.00 H ATOM 1032 HB3 GLU A 64 44.086 -83.708 9.762 1.00 0.00 H ATOM 1033 HG2 GLU A 64 45.123 -86.001 9.871 1.00 0.00 H ATOM 1034 HG3 GLU A 64 46.011 -85.466 11.309 1.00 0.00 H ATOM 1035 N SER A 65 46.950 -81.729 7.935 1.00 6.85 N ATOM 1036 CA SER A 65 46.805 -80.496 7.175 1.00 6.90 C ATOM 1037 C SER A 65 46.336 -80.860 5.773 1.00 4.72 C ATOM 1038 O SER A 65 46.665 -81.929 5.259 1.00 3.91 O ATOM 1039 CB SER A 65 48.134 -79.753 7.110 1.00 7.28 C ATOM 1040 OG SER A 65 48.432 -79.195 8.384 1.00 10.56 O ATOM 1041 H SER A 65 47.838 -82.123 8.066 1.00 0.00 H ATOM 1042 HA SER A 65 46.061 -79.859 7.631 1.00 0.00 H ATOM 1043 HB2 SER A 65 48.915 -80.445 6.840 1.00 0.00 H ATOM 1044 HB3 SER A 65 48.069 -78.976 6.361 1.00 0.00 H ATOM 1045 HG SER A 65 47.777 -78.520 8.573 1.00 0.00 H ATOM 1046 N THR A 66 45.567 -79.963 5.147 1.00 4.48 N ATOM 1047 CA THR A 66 45.060 -80.200 3.793 1.00 3.80 C ATOM 1048 C THR A 66 45.747 -79.250 2.811 1.00 4.60 C ATOM 1049 O THR A 66 45.728 -78.031 2.981 1.00 5.33 O ATOM 1050 CB THR A 66 43.548 -79.971 3.741 1.00 2.85 C ATOM 1051 OG1 THR A 66 42.906 -80.864 4.640 1.00 2.15 O ATOM 1052 CG2 THR A 66 43.041 -80.231 2.321 1.00 3.40 C ATOM 1053 H THR A 66 45.339 -79.126 5.599 1.00 0.00 H ATOM 1054 HA THR A 66 45.272 -81.221 3.491 1.00 0.00 H ATOM 1055 HB THR A 66 43.326 -78.952 4.017 1.00 0.00 H ATOM 1056 HG1 THR A 66 42.663 -80.368 5.427 1.00 0.00 H ATOM 1057 HG21 THR A 66 43.361 -79.430 1.671 1.00 0.00 H ATOM 1058 HG22 THR A 66 41.963 -80.281 2.327 1.00 0.00 H ATOM 1059 HG23 THR A 66 43.443 -81.167 1.963 1.00 0.00 H ATOM 1060 N LEU A 67 46.315 -79.836 1.761 1.00 4.17 N ATOM 1061 CA LEU A 67 46.978 -79.085 0.697 1.00 3.85 C ATOM 1062 C LEU A 67 46.059 -79.086 -0.518 1.00 3.80 C ATOM 1063 O LEU A 67 45.204 -79.955 -0.668 1.00 5.54 O ATOM 1064 CB LEU A 67 48.316 -79.765 0.339 1.00 7.18 C ATOM 1065 CG LEU A 67 49.455 -79.188 1.177 1.00 9.67 C ATOM 1066 CD1 LEU A 67 49.146 -79.336 2.668 1.00 8.12 C ATOM 1067 CD2 LEU A 67 50.756 -79.925 0.845 1.00 11.66 C ATOM 1068 H LEU A 67 46.258 -80.809 1.671 1.00 0.00 H ATOM 1069 HA LEU A 67 47.145 -78.065 1.014 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.237 -80.822 0.536 1.00 0.00 H ATOM 1071 HB3 LEU A 67 48.538 -79.613 -0.709 1.00 0.00 H ATOM 1072 HG LEU A 67 49.568 -78.154 0.933 1.00 0.00 H ATOM 1073 HD11 LEU A 67 48.888 -80.363 2.883 1.00 0.00 H ATOM 1074 HD12 LEU A 67 48.319 -78.694 2.931 1.00 0.00 H ATOM 1075 HD13 LEU A 67 50.015 -79.055 3.244 1.00 0.00 H ATOM 1076 HD21 LEU A 67 51.125 -79.585 -0.112 1.00 0.00 H ATOM 1077 HD22 LEU A 67 50.570 -80.987 0.801 1.00 0.00 H ATOM 1078 HD23 LEU A 67 51.493 -79.719 1.607 1.00 0.00 H ATOM 1079 N HIS A 68 46.254 -78.099 -1.392 1.00 2.94 N ATOM 1080 CA HIS A 68 45.460 -77.984 -2.613 1.00 4.17 C ATOM 1081 C HIS A 68 46.374 -78.155 -3.819 1.00 5.32 C ATOM 1082 O HIS A 68 47.441 -77.543 -3.892 1.00 7.70 O ATOM 1083 CB HIS A 68 44.778 -76.617 -2.674 1.00 5.57 C ATOM 1084 CG HIS A 68 43.714 -76.536 -1.616 1.00 9.95 C ATOM 1085 ND1 HIS A 68 43.980 -76.071 -0.338 1.00 13.74 N ATOM 1086 CD2 HIS A 68 42.380 -76.858 -1.628 1.00 12.79 C ATOM 1087 CE1 HIS A 68 42.832 -76.124 0.360 1.00 14.75 C ATOM 1088 NE2 HIS A 68 41.824 -76.596 -0.379 1.00 16.30 N ATOM 1089 H HIS A 68 46.951 -77.435 -1.221 1.00 0.00 H ATOM 1090 HA HIS A 68 44.706 -78.761 -2.630 1.00 0.00 H ATOM 1091 HB2 HIS A 68 45.513 -75.843 -2.502 1.00 0.00 H ATOM 1092 HB3 HIS A 68 44.335 -76.478 -3.648 1.00 0.00 H ATOM 1093 HD1 HIS A 68 44.847 -75.759 -0.004 1.00 0.00 H ATOM 1094 HD2 HIS A 68 41.843 -77.255 -2.478 1.00 0.00 H ATOM 1095 HE1 HIS A 68 42.737 -75.821 1.392 1.00 0.00 H ATOM 1096 N LEU A 69 45.955 -78.995 -4.765 1.00 5.29 N ATOM 1097 CA LEU A 69 46.741 -79.253 -5.972 1.00 3.97 C ATOM 1098 C LEU A 69 46.088 -78.572 -7.168 1.00 5.07 C ATOM 1099 O LEU A 69 44.881 -78.688 -7.378 1.00 4.34 O ATOM 1100 CB LEU A 69 46.817 -80.766 -6.232 1.00 6.08 C ATOM 1101 CG LEU A 69 47.498 -81.079 -7.566 1.00 7.37 C ATOM 1102 CD1 LEU A 69 48.902 -80.476 -7.604 1.00 6.87 C ATOM 1103 CD2 LEU A 69 47.598 -82.600 -7.721 1.00 9.96 C ATOM 1104 H LEU A 69 45.101 -79.456 -4.648 1.00 0.00 H ATOM 1105 HA LEU A 69 47.739 -78.858 -5.850 1.00 0.00 H ATOM 1106 HB2 LEU A 69 47.359 -81.234 -5.428 1.00 0.00 H ATOM 1107 HB3 LEU A 69 45.815 -81.170 -6.251 1.00 0.00 H ATOM 1108 HG LEU A 69 46.912 -80.680 -8.372 1.00 0.00 H ATOM 1109 HD11 LEU A 69 48.838 -79.415 -7.789 1.00 0.00 H ATOM 1110 HD12 LEU A 69 49.463 -80.940 -8.395 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.396 -80.652 -6.664 1.00 0.00 H ATOM 1112 HD21 LEU A 69 47.957 -82.837 -8.711 1.00 0.00 H ATOM 1113 HD22 LEU A 69 46.623 -83.041 -7.576 1.00 0.00 H ATOM 1114 HD23 LEU A 69 48.284 -82.993 -6.985 1.00 0.00 H ATOM 1115 N VAL A 70 46.907 -77.869 -7.971 1.00 4.29 N ATOM 1116 CA VAL A 70 46.461 -77.171 -9.173 1.00 6.26 C ATOM 1117 C VAL A 70 47.259 -77.712 -10.353 1.00 9.22 C ATOM 1118 O VAL A 70 48.464 -77.930 -10.263 1.00 9.36 O ATOM 1119 CB VAL A 70 46.685 -75.666 -8.979 1.00 8.69 C ATOM 1120 CG1 VAL A 70 46.872 -74.941 -10.319 1.00 9.76 C ATOM 1121 CG2 VAL A 70 45.502 -75.052 -8.242 1.00 8.54 C ATOM 1122 H VAL A 70 47.854 -77.824 -7.756 1.00 0.00 H ATOM 1123 HA VAL A 70 45.424 -77.377 -9.339 1.00 0.00 H ATOM 1124 HB VAL A 70 47.548 -75.546 -8.369 1.00 0.00 H ATOM 1125 HG11 VAL A 70 46.824 -73.874 -10.160 1.00 0.00 H ATOM 1126 HG12 VAL A 70 46.089 -75.238 -11.001 1.00 0.00 H ATOM 1127 HG13 VAL A 70 47.832 -75.200 -10.740 1.00 0.00 H ATOM 1128 HG21 VAL A 70 44.667 -74.954 -8.917 1.00 0.00 H ATOM 1129 HG22 VAL A 70 45.788 -74.078 -7.872 1.00 0.00 H ATOM 1130 HG23 VAL A 70 45.230 -75.686 -7.414 1.00 0.00 H ATOM 1131 N LEU A 71 46.557 -77.948 -11.450 1.00 12.71 N ATOM 1132 CA LEU A 71 47.172 -78.494 -12.662 1.00 16.06 C ATOM 1133 C LEU A 71 47.406 -77.410 -13.709 1.00 18.09 C ATOM 1134 O LEU A 71 46.496 -76.656 -14.052 1.00 19.26 O ATOM 1135 CB LEU A 71 46.271 -79.578 -13.267 1.00 17.10 C ATOM 1136 CG LEU A 71 46.242 -80.816 -12.356 1.00 19.37 C ATOM 1137 CD1 LEU A 71 45.391 -80.548 -11.106 1.00 17.51 C ATOM 1138 CD2 LEU A 71 45.650 -81.994 -13.136 1.00 19.57 C ATOM 1139 H LEU A 71 45.601 -77.760 -11.438 1.00 0.00 H ATOM 1140 HA LEU A 71 48.123 -78.941 -12.410 1.00 0.00 H ATOM 1141 HB2 LEU A 71 45.272 -79.188 -13.386 1.00 0.00 H ATOM 1142 HB3 LEU A 71 46.659 -79.859 -14.235 1.00 0.00 H ATOM 1143 HG LEU A 71 47.248 -81.059 -12.053 1.00 0.00 H ATOM 1144 HD11 LEU A 71 44.511 -79.984 -11.375 1.00 0.00 H ATOM 1145 HD12 LEU A 71 45.971 -79.988 -10.391 1.00 0.00 H ATOM 1146 HD13 LEU A 71 45.092 -81.487 -10.663 1.00 0.00 H ATOM 1147 HD21 LEU A 71 46.364 -82.333 -13.873 1.00 0.00 H ATOM 1148 HD22 LEU A 71 44.744 -81.679 -13.631 1.00 0.00 H ATOM 1149 HD23 LEU A 71 45.427 -82.800 -12.454 1.00 0.00 H ATOM 1150 N ARG A 72 48.631 -77.361 -14.231 1.00 21.47 N ATOM 1151 CA ARG A 72 48.994 -76.393 -15.269 1.00 25.83 C ATOM 1152 C ARG A 72 49.192 -77.134 -16.591 1.00 27.74 C ATOM 1153 O ARG A 72 50.037 -78.023 -16.685 1.00 30.65 O ATOM 1154 CB ARG A 72 50.292 -75.680 -14.874 1.00 28.49 C ATOM 1155 CG ARG A 72 50.676 -74.654 -15.945 1.00 31.79 C ATOM 1156 CD ARG A 72 51.971 -73.958 -15.530 1.00 34.05 C ATOM 1157 NE ARG A 72 52.322 -72.923 -16.499 1.00 35.08 N ATOM 1158 CZ ARG A 72 53.583 -72.534 -16.668 1.00 34.67 C ATOM 1159 NH1 ARG A 72 54.454 -73.353 -17.190 1.00 35.02 N ATOM 1160 NH2 ARG A 72 53.950 -71.333 -16.312 1.00 34.97 N ATOM 1161 H ARG A 72 49.304 -78.005 -13.926 1.00 0.00 H ATOM 1162 HA ARG A 72 48.208 -75.659 -15.380 1.00 0.00 H ATOM 1163 HB2 ARG A 72 50.150 -75.176 -13.929 1.00 0.00 H ATOM 1164 HB3 ARG A 72 51.084 -76.408 -14.776 1.00 0.00 H ATOM 1165 HG2 ARG A 72 50.825 -75.153 -16.892 1.00 0.00 H ATOM 1166 HG3 ARG A 72 49.891 -73.921 -16.042 1.00 0.00 H ATOM 1167 HD2 ARG A 72 51.835 -73.506 -14.560 1.00 0.00 H ATOM 1168 HD3 ARG A 72 52.765 -74.689 -15.476 1.00 0.00 H ATOM 1169 HE ARG A 72 51.615 -72.506 -17.035 1.00 0.00 H ATOM 1170 HH11 ARG A 72 54.173 -74.273 -17.464 1.00 0.00 H ATOM 1171 HH12 ARG A 72 55.402 -73.061 -17.316 1.00 0.00 H ATOM 1172 HH21 ARG A 72 53.283 -70.704 -15.912 1.00 0.00 H ATOM 1173 HH22 ARG A 72 54.898 -71.042 -16.441 1.00 0.00 H ATOM 1174 N LEU A 73 48.405 -76.782 -17.609 0.45 28.93 N ATOM 1175 CA LEU A 73 48.510 -77.447 -18.914 0.45 30.76 C ATOM 1176 C LEU A 73 49.211 -76.554 -19.933 0.45 32.18 C ATOM 1177 O LEU A 73 48.751 -75.452 -20.232 0.45 32.31 O ATOM 1178 CB LEU A 73 47.111 -77.791 -19.435 0.45 30.53 C ATOM 1179 CG LEU A 73 46.390 -78.727 -18.455 0.45 30.16 C ATOM 1180 CD1 LEU A 73 44.978 -79.003 -18.980 0.45 29.57 C ATOM 1181 CD2 LEU A 73 47.160 -80.055 -18.320 0.45 29.11 C ATOM 1182 H LEU A 73 47.739 -76.074 -17.482 1.00 0.00 H ATOM 1183 HA LEU A 73 49.076 -78.361 -18.813 1.00 0.00 H ATOM 1184 HB2 LEU A 73 46.538 -76.881 -19.547 1.00 0.00 H ATOM 1185 HB3 LEU A 73 47.197 -78.279 -20.394 1.00 0.00 H ATOM 1186 HG LEU A 73 46.323 -78.248 -17.488 1.00 0.00 H ATOM 1187 HD11 LEU A 73 44.458 -78.068 -19.126 1.00 0.00 H ATOM 1188 HD12 LEU A 73 44.439 -79.608 -18.266 1.00 0.00 H ATOM 1189 HD13 LEU A 73 45.041 -79.530 -19.922 1.00 0.00 H ATOM 1190 HD21 LEU A 73 47.605 -80.318 -19.269 1.00 0.00 H ATOM 1191 HD22 LEU A 73 46.483 -80.840 -18.012 1.00 0.00 H ATOM 1192 HD23 LEU A 73 47.935 -79.946 -17.577 1.00 0.00 H ATOM 1193 N ARG A 74 50.319 -77.049 -20.473 0.45 33.82 N ATOM 1194 CA ARG A 74 51.076 -76.305 -21.473 0.45 35.33 C ATOM 1195 C ARG A 74 50.247 -76.114 -22.737 0.45 36.22 C ATOM 1196 O ARG A 74 50.259 -75.049 -23.354 0.45 36.70 O ATOM 1197 CB ARG A 74 52.365 -77.069 -21.803 0.45 36.91 C ATOM 1198 CG ARG A 74 53.204 -76.328 -22.857 0.45 38.62 C ATOM 1199 CD ARG A 74 53.601 -74.937 -22.352 0.45 39.75 C ATOM 1200 NE ARG A 74 54.717 -74.418 -23.146 0.45 41.13 N ATOM 1201 CZ ARG A 74 55.749 -73.793 -22.579 0.45 41.91 C ATOM 1202 NH1 ARG A 74 55.602 -72.584 -22.110 0.45 42.75 N ATOM 1203 NH2 ARG A 74 56.907 -74.389 -22.493 0.45 41.93 N ATOM 1204 H ARG A 74 50.629 -77.938 -20.202 1.00 0.00 H ATOM 1205 HA ARG A 74 51.326 -75.346 -21.068 1.00 0.00 H ATOM 1206 HB2 ARG A 74 52.950 -77.180 -20.902 1.00 0.00 H ATOM 1207 HB3 ARG A 74 52.109 -78.048 -22.180 1.00 0.00 H ATOM 1208 HG2 ARG A 74 54.098 -76.898 -23.063 1.00 0.00 H ATOM 1209 HG3 ARG A 74 52.630 -76.227 -23.766 1.00 0.00 H ATOM 1210 HD2 ARG A 74 52.762 -74.265 -22.455 1.00 0.00 H ATOM 1211 HD3 ARG A 74 53.886 -75.001 -21.311 1.00 0.00 H ATOM 1212 HE ARG A 74 54.705 -74.535 -24.119 1.00 0.00 H ATOM 1213 HH11 ARG A 74 54.716 -72.126 -22.176 1.00 0.00 H ATOM 1214 HH12 ARG A 74 56.377 -72.116 -21.685 1.00 0.00 H ATOM 1215 HH21 ARG A 74 57.021 -75.315 -22.854 1.00 0.00 H ATOM 1216 HH22 ARG A 74 57.680 -73.920 -22.067 1.00 0.00 H ATOM 1217 N GLY A 75 49.535 -77.167 -23.112 0.25 36.31 N ATOM 1218 CA GLY A 75 48.693 -77.149 -24.309 0.25 36.07 C ATOM 1219 C GLY A 75 47.277 -76.685 -23.986 0.25 36.16 C ATOM 1220 O GLY A 75 46.956 -76.382 -22.836 0.25 36.26 O ATOM 1221 H GLY A 75 49.580 -77.980 -22.572 1.00 0.00 H ATOM 1222 HA2 GLY A 75 49.127 -76.484 -25.042 1.00 0.00 H ATOM 1223 HA3 GLY A 75 48.648 -78.146 -24.721 1.00 0.00 H ATOM 1224 N GLY A 76 46.432 -76.635 -25.013 0.25 36.05 N ATOM 1225 CA GLY A 76 45.047 -76.211 -24.835 0.25 36.19 C ATOM 1226 C GLY A 76 44.955 -74.695 -24.698 0.25 36.20 C ATOM 1227 O GLY A 76 44.033 -74.234 -24.044 1.00 0.00 O ATOM 1228 OXT GLY A 76 45.807 -74.017 -25.248 1.00 0.00 O ATOM 1229 H GLY A 76 46.745 -76.891 -25.905 1.00 0.00 H ATOM 1230 HA2 GLY A 76 44.469 -76.527 -25.692 1.00 0.00 H ATOM 1231 HA3 GLY A 76 44.645 -76.671 -23.946 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MODEL 3 ATOM 1 N MSE A 1 52.857 -89.463 8.836 1.00 9.67 N ATOM 2 CA MSE A 1 51.617 -88.687 9.117 1.00 10.38 C ATOM 3 C MSE A 1 50.812 -88.526 7.834 1.00 9.62 C ATOM 4 O MSE A 1 51.362 -88.563 6.733 1.00 9.62 O ATOM 5 CB MSE A 1 51.991 -87.313 9.677 1.00 13.77 C ATOM 6 CG MSE A 1 52.898 -86.575 8.693 1.00 16.29 C ATOM 7 SD MSE A 1 53.560 -85.095 9.501 1.00 17.17 S ATOM 8 CE MSE A 1 53.593 -84.022 8.045 1.00 16.11 C ATOM 9 H1 MSE A 1 52.791 -90.398 9.287 1.00 0.00 H ATOM 10 H2 MSE A 1 53.679 -88.951 9.217 1.00 0.00 H ATOM 11 H3 MSE A 1 52.967 -89.583 7.810 1.00 0.00 H ATOM 12 HA MSE A 1 51.021 -89.219 9.844 1.00 0.00 H ATOM 13 HB2 MSE A 1 51.094 -86.735 9.838 1.00 0.00 H ATOM 14 HB3 MSE A 1 52.510 -87.437 10.613 1.00 0.00 H ATOM 15 HG2 MSE A 1 53.713 -87.220 8.401 1.00 0.00 H ATOM 16 HG3 MSE A 1 52.333 -86.288 7.818 1.00 0.00 H ATOM 17 HE1 MSE A 1 54.176 -83.138 8.264 1.00 0.00 H ATOM 18 HE2 MSE A 1 52.587 -83.731 7.789 1.00 0.00 H ATOM 19 HE3 MSE A 1 54.034 -84.556 7.215 1.00 0.00 H ATOM 20 N GLN A 2 49.502 -88.353 7.985 1.00 9.27 N ATOM 21 CA GLN A 2 48.610 -88.190 6.839 1.00 9.07 C ATOM 22 C GLN A 2 48.346 -86.712 6.590 1.00 8.72 C ATOM 23 O GLN A 2 48.166 -85.925 7.523 1.00 8.22 O ATOM 24 CB GLN A 2 47.283 -88.897 7.120 1.00 14.46 C ATOM 25 CG GLN A 2 47.499 -90.410 7.113 1.00 17.01 C ATOM 26 CD GLN A 2 46.183 -91.125 7.393 1.00 20.10 C ATOM 27 OE1 GLN A 2 45.276 -90.547 7.992 1.00 21.89 O ATOM 28 NE2 GLN A 2 46.023 -92.357 6.992 1.00 19.49 N ATOM 29 H GLN A 2 49.129 -88.345 8.891 1.00 0.00 H ATOM 30 HA GLN A 2 49.063 -88.633 5.965 1.00 0.00 H ATOM 31 HB2 GLN A 2 46.911 -88.591 8.088 1.00 0.00 H ATOM 32 HB3 GLN A 2 46.565 -88.634 6.359 1.00 0.00 H ATOM 33 HG2 GLN A 2 47.876 -90.713 6.147 1.00 0.00 H ATOM 34 HG3 GLN A 2 48.216 -90.671 7.876 1.00 0.00 H ATOM 35 HE21 GLN A 2 46.746 -92.814 6.514 1.00 0.00 H ATOM 36 HE22 GLN A 2 45.180 -92.824 7.169 1.00 0.00 H ATOM 37 N ILE A 3 48.301 -86.353 5.301 1.00 5.87 N ATOM 38 CA ILE A 3 48.032 -84.982 4.877 1.00 5.07 C ATOM 39 C ILE A 3 46.932 -84.992 3.814 1.00 4.01 C ATOM 40 O ILE A 3 46.605 -86.047 3.260 1.00 4.61 O ATOM 41 CB ILE A 3 49.309 -84.316 4.346 1.00 6.55 C ATOM 42 CG1 ILE A 3 49.848 -85.063 3.118 1.00 4.72 C ATOM 43 CG2 ILE A 3 50.375 -84.328 5.447 1.00 5.58 C ATOM 44 CD1 ILE A 3 50.933 -84.220 2.441 1.00 10.83 C ATOM 45 H ILE A 3 48.430 -87.032 4.610 1.00 0.00 H ATOM 46 HA ILE A 3 47.677 -84.409 5.723 1.00 0.00 H ATOM 47 HB ILE A 3 49.083 -83.292 4.089 1.00 0.00 H ATOM 48 HG12 ILE A 3 50.269 -86.007 3.428 1.00 0.00 H ATOM 49 HG13 ILE A 3 49.049 -85.239 2.416 1.00 0.00 H ATOM 50 HG21 ILE A 3 49.952 -83.941 6.362 1.00 0.00 H ATOM 51 HG22 ILE A 3 51.209 -83.712 5.148 1.00 0.00 H ATOM 52 HG23 ILE A 3 50.715 -85.341 5.610 1.00 0.00 H ATOM 53 HD11 ILE A 3 51.542 -83.735 3.192 1.00 0.00 H ATOM 54 HD12 ILE A 3 50.469 -83.471 1.818 1.00 0.00 H ATOM 55 HD13 ILE A 3 51.555 -84.858 1.832 1.00 0.00 H ATOM 56 N PHE A 4 46.370 -83.810 3.524 1.00 4.55 N ATOM 57 CA PHE A 4 45.309 -83.696 2.513 1.00 4.68 C ATOM 58 C PHE A 4 45.667 -82.668 1.441 1.00 5.30 C ATOM 59 O PHE A 4 46.172 -81.596 1.746 1.00 5.58 O ATOM 60 CB PHE A 4 43.998 -83.272 3.179 1.00 4.83 C ATOM 61 CG PHE A 4 43.571 -84.313 4.188 1.00 7.97 C ATOM 62 CD1 PHE A 4 42.948 -85.490 3.754 1.00 6.69 C ATOM 63 CD2 PHE A 4 43.782 -84.098 5.556 1.00 8.34 C ATOM 64 CE1 PHE A 4 42.539 -86.452 4.687 1.00 9.10 C ATOM 65 CE2 PHE A 4 43.374 -85.061 6.487 1.00 10.61 C ATOM 66 CZ PHE A 4 42.752 -86.237 6.053 1.00 8.90 C ATOM 67 H PHE A 4 46.691 -83.000 3.960 1.00 0.00 H ATOM 68 HA PHE A 4 45.161 -84.655 2.040 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.141 -82.326 3.679 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.231 -83.162 2.432 1.00 0.00 H ATOM 71 HD1 PHE A 4 42.784 -85.657 2.700 1.00 0.00 H ATOM 72 HD2 PHE A 4 44.262 -83.190 5.892 1.00 0.00 H ATOM 73 HE1 PHE A 4 42.059 -87.359 4.351 1.00 0.00 H ATOM 74 HE2 PHE A 4 43.536 -84.896 7.541 1.00 0.00 H ATOM 75 HZ PHE A 4 42.437 -86.978 6.772 1.00 0.00 H ATOM 76 N VAL A 5 45.358 -82.993 0.183 1.00 4.44 N ATOM 77 CA VAL A 5 45.602 -82.066 -0.932 1.00 3.87 C ATOM 78 C VAL A 5 44.282 -81.801 -1.644 1.00 4.93 C ATOM 79 O VAL A 5 43.620 -82.732 -2.098 1.00 6.84 O ATOM 80 CB VAL A 5 46.607 -82.645 -1.934 1.00 2.99 C ATOM 81 CG1 VAL A 5 46.895 -81.596 -3.019 1.00 5.28 C ATOM 82 CG2 VAL A 5 47.918 -82.989 -1.217 1.00 9.13 C ATOM 83 H VAL A 5 44.927 -83.853 -0.002 1.00 0.00 H ATOM 84 HA VAL A 5 45.989 -81.128 -0.551 1.00 0.00 H ATOM 85 HB VAL A 5 46.193 -83.534 -2.389 1.00 0.00 H ATOM 86 HG11 VAL A 5 47.687 -81.948 -3.663 1.00 0.00 H ATOM 87 HG12 VAL A 5 47.197 -80.669 -2.555 1.00 0.00 H ATOM 88 HG13 VAL A 5 46.004 -81.428 -3.608 1.00 0.00 H ATOM 89 HG21 VAL A 5 48.664 -83.269 -1.945 1.00 0.00 H ATOM 90 HG22 VAL A 5 47.751 -83.812 -0.538 1.00 0.00 H ATOM 91 HG23 VAL A 5 48.263 -82.129 -0.660 1.00 0.00 H ATOM 92 N LYS A 6 43.911 -80.527 -1.765 1.00 6.04 N ATOM 93 CA LYS A 6 42.670 -80.163 -2.456 1.00 6.12 C ATOM 94 C LYS A 6 42.981 -79.702 -3.879 1.00 6.57 C ATOM 95 O LYS A 6 43.961 -78.990 -4.112 1.00 5.76 O ATOM 96 CB LYS A 6 41.923 -79.041 -1.700 1.00 7.45 C ATOM 97 CG LYS A 6 40.967 -79.636 -0.648 1.00 11.12 C ATOM 98 CD LYS A 6 40.006 -78.557 -0.145 1.00 14.54 C ATOM 99 CE LYS A 6 40.778 -77.291 0.231 1.00 18.84 C ATOM 100 NZ LYS A 6 39.922 -76.425 1.091 1.00 20.55 N ATOM 101 H LYS A 6 44.485 -79.821 -1.404 1.00 0.00 H ATOM 102 HA LYS A 6 42.034 -81.033 -2.521 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.647 -78.413 -1.200 1.00 0.00 H ATOM 104 HB3 LYS A 6 41.361 -78.446 -2.407 1.00 0.00 H ATOM 105 HG2 LYS A 6 40.388 -80.431 -1.094 1.00 0.00 H ATOM 106 HG3 LYS A 6 41.530 -80.027 0.187 1.00 0.00 H ATOM 107 HD2 LYS A 6 39.292 -78.327 -0.921 1.00 0.00 H ATOM 108 HD3 LYS A 6 39.484 -78.927 0.725 1.00 0.00 H ATOM 109 HE2 LYS A 6 41.674 -77.560 0.769 1.00 0.00 H ATOM 110 HE3 LYS A 6 41.043 -76.755 -0.669 1.00 0.00 H ATOM 111 HZ1 LYS A 6 40.114 -76.630 2.091 1.00 0.00 H ATOM 112 HZ2 LYS A 6 38.920 -76.615 0.884 1.00 0.00 H ATOM 113 HZ3 LYS A 6 40.133 -75.426 0.897 1.00 0.00 H ATOM 114 N THR A 7 42.131 -80.108 -4.833 1.00 7.41 N ATOM 115 CA THR A 7 42.311 -79.727 -6.233 1.00 7.48 C ATOM 116 C THR A 7 41.390 -78.567 -6.599 1.00 8.75 C ATOM 117 O THR A 7 40.473 -78.200 -5.864 1.00 8.58 O ATOM 118 CB THR A 7 42.012 -80.907 -7.160 1.00 9.61 C ATOM 119 OG1 THR A 7 40.619 -81.181 -7.154 1.00 11.78 O ATOM 120 CG2 THR A 7 42.787 -82.150 -6.719 1.00 9.17 C ATOM 121 H THR A 7 41.368 -80.664 -4.585 1.00 0.00 H ATOM 122 HA THR A 7 43.338 -79.419 -6.380 1.00 0.00 H ATOM 123 HB THR A 7 42.328 -80.656 -8.162 1.00 0.00 H ATOM 124 HG1 THR A 7 40.342 -81.333 -8.060 1.00 0.00 H ATOM 125 HG21 THR A 7 42.464 -83.001 -7.301 1.00 0.00 H ATOM 126 HG22 THR A 7 42.600 -82.339 -5.672 1.00 0.00 H ATOM 127 HG23 THR A 7 43.844 -81.989 -6.872 1.00 0.00 H ATOM 128 N LEU A 8 41.673 -78.020 -7.754 1.00 9.84 N ATOM 129 CA LEU A 8 40.896 -76.896 -8.273 1.00 14.15 C ATOM 130 C LEU A 8 39.455 -77.308 -8.549 1.00 17.37 C ATOM 131 O LEU A 8 38.572 -76.455 -8.649 1.00 17.01 O ATOM 132 CB LEU A 8 41.504 -76.379 -9.579 1.00 16.63 C ATOM 133 CG LEU A 8 42.972 -76.007 -9.372 1.00 18.88 C ATOM 134 CD1 LEU A 8 43.551 -75.494 -10.693 1.00 19.31 C ATOM 135 CD2 LEU A 8 43.097 -74.916 -8.293 1.00 18.59 C ATOM 136 H LEU A 8 42.439 -78.374 -8.288 1.00 0.00 H ATOM 137 HA LEU A 8 40.897 -76.100 -7.546 1.00 0.00 H ATOM 138 HB2 LEU A 8 41.434 -77.148 -10.335 1.00 0.00 H ATOM 139 HB3 LEU A 8 40.958 -75.506 -9.906 1.00 0.00 H ATOM 140 HG LEU A 8 43.512 -76.885 -9.060 1.00 0.00 H ATOM 141 HD11 LEU A 8 43.484 -76.271 -11.441 1.00 0.00 H ATOM 142 HD12 LEU A 8 44.585 -75.220 -10.551 1.00 0.00 H ATOM 143 HD13 LEU A 8 42.992 -74.630 -11.021 1.00 0.00 H ATOM 144 HD21 LEU A 8 44.029 -74.381 -8.422 1.00 0.00 H ATOM 145 HD22 LEU A 8 43.086 -75.374 -7.315 1.00 0.00 H ATOM 146 HD23 LEU A 8 42.272 -74.223 -8.375 1.00 0.00 H ATOM 147 N THR A 9 39.213 -78.614 -8.702 1.00 18.33 N ATOM 148 CA THR A 9 37.862 -79.096 -9.000 1.00 19.24 C ATOM 149 C THR A 9 37.094 -79.487 -7.740 1.00 19.48 C ATOM 150 O THR A 9 35.927 -79.873 -7.810 1.00 23.14 O ATOM 151 CB THR A 9 37.907 -80.255 -9.998 1.00 18.97 C ATOM 152 OG1 THR A 9 38.520 -81.378 -9.378 1.00 20.24 O ATOM 153 CG2 THR A 9 38.721 -79.849 -11.226 1.00 19.70 C ATOM 154 H THR A 9 39.949 -79.255 -8.626 1.00 0.00 H ATOM 155 HA THR A 9 37.297 -78.283 -9.437 1.00 0.00 H ATOM 156 HB THR A 9 36.904 -80.515 -10.297 1.00 0.00 H ATOM 157 HG1 THR A 9 37.844 -81.852 -8.888 1.00 0.00 H ATOM 158 HG21 THR A 9 38.403 -78.873 -11.562 1.00 0.00 H ATOM 159 HG22 THR A 9 38.567 -80.570 -12.015 1.00 0.00 H ATOM 160 HG23 THR A 9 39.770 -79.816 -10.968 1.00 0.00 H ATOM 161 N GLY A 10 37.740 -79.339 -6.582 1.00 19.43 N ATOM 162 CA GLY A 10 37.087 -79.632 -5.304 1.00 18.74 C ATOM 163 C GLY A 10 37.333 -81.052 -4.797 1.00 17.62 C ATOM 164 O GLY A 10 36.647 -81.527 -3.892 1.00 19.74 O ATOM 165 H GLY A 10 38.657 -78.995 -6.583 1.00 0.00 H ATOM 166 HA2 GLY A 10 37.462 -78.945 -4.556 1.00 0.00 H ATOM 167 HA3 GLY A 10 36.022 -79.481 -5.413 1.00 0.00 H ATOM 168 N LYS A 11 38.325 -81.720 -5.386 1.00 13.56 N ATOM 169 CA LYS A 11 38.649 -83.087 -4.967 1.00 11.91 C ATOM 170 C LYS A 11 39.685 -83.058 -3.851 1.00 10.18 C ATOM 171 O LYS A 11 40.583 -82.224 -3.879 1.00 9.10 O ATOM 172 CB LYS A 11 39.233 -83.893 -6.131 1.00 13.43 C ATOM 173 CG LYS A 11 39.331 -85.370 -5.747 1.00 16.69 C ATOM 174 CD LYS A 11 39.915 -86.162 -6.918 1.00 17.92 C ATOM 175 CE LYS A 11 40.014 -87.639 -6.537 1.00 20.81 C ATOM 176 NZ LYS A 11 40.495 -88.424 -7.709 1.00 21.93 N ATOM 177 H LYS A 11 38.862 -81.293 -6.087 1.00 0.00 H ATOM 178 HA LYS A 11 37.741 -83.572 -4.633 1.00 0.00 H ATOM 179 HB2 LYS A 11 38.604 -83.781 -7.003 1.00 0.00 H ATOM 180 HB3 LYS A 11 40.219 -83.519 -6.365 1.00 0.00 H ATOM 181 HG2 LYS A 11 39.972 -85.475 -4.884 1.00 0.00 H ATOM 182 HG3 LYS A 11 38.347 -85.749 -5.514 1.00 0.00 H ATOM 183 HD2 LYS A 11 39.274 -86.053 -7.782 1.00 0.00 H ATOM 184 HD3 LYS A 11 40.900 -85.785 -7.152 1.00 0.00 H ATOM 185 HE2 LYS A 11 40.709 -87.754 -5.718 1.00 0.00 H ATOM 186 HE3 LYS A 11 39.042 -88.000 -6.237 1.00 0.00 H ATOM 187 HZ1 LYS A 11 40.314 -87.890 -8.582 1.00 0.00 H ATOM 188 HZ2 LYS A 11 39.992 -89.334 -7.746 1.00 0.00 H ATOM 189 HZ3 LYS A 11 41.517 -88.595 -7.617 1.00 0.00 H ATOM 190 N THR A 12 39.592 -83.980 -2.885 1.00 9.63 N ATOM 191 CA THR A 12 40.581 -84.032 -1.794 1.00 9.85 C ATOM 192 C THR A 12 41.307 -85.374 -1.835 1.00 11.66 C ATOM 193 O THR A 12 40.671 -86.428 -1.852 1.00 12.33 O ATOM 194 CB THR A 12 39.900 -83.850 -0.435 1.00 10.85 C ATOM 195 OG1 THR A 12 39.244 -82.590 -0.402 1.00 10.91 O ATOM 196 CG2 THR A 12 40.968 -83.893 0.660 1.00 9.63 C ATOM 197 H THR A 12 38.870 -84.642 -2.914 1.00 0.00 H ATOM 198 HA THR A 12 41.307 -83.240 -1.932 1.00 0.00 H ATOM 199 HB THR A 12 39.185 -84.641 -0.275 1.00 0.00 H ATOM 200 HG1 THR A 12 38.911 -82.406 -1.284 1.00 0.00 H ATOM 201 HG21 THR A 12 40.537 -83.574 1.597 1.00 0.00 H ATOM 202 HG22 THR A 12 41.782 -83.234 0.396 1.00 0.00 H ATOM 203 HG23 THR A 12 41.340 -84.902 0.760 1.00 0.00 H ATOM 204 N ILE A 13 42.643 -85.335 -1.825 1.00 10.42 N ATOM 205 CA ILE A 13 43.445 -86.564 -1.835 1.00 11.84 C ATOM 206 C ILE A 13 44.170 -86.723 -0.504 1.00 10.55 C ATOM 207 O ILE A 13 44.712 -85.760 0.034 1.00 11.92 O ATOM 208 CB ILE A 13 44.506 -86.540 -2.944 1.00 14.86 C ATOM 209 CG1 ILE A 13 43.868 -86.067 -4.250 1.00 14.87 C ATOM 210 CG2 ILE A 13 45.077 -87.947 -3.134 1.00 17.08 C ATOM 211 CD1 ILE A 13 44.900 -86.106 -5.377 1.00 16.46 C ATOM 212 H ILE A 13 43.097 -84.466 -1.807 1.00 0.00 H ATOM 213 HA ILE A 13 42.800 -87.421 -1.974 1.00 0.00 H ATOM 214 HB ILE A 13 45.304 -85.864 -2.667 1.00 0.00 H ATOM 215 HG12 ILE A 13 43.038 -86.709 -4.499 1.00 0.00 H ATOM 216 HG13 ILE A 13 43.518 -85.053 -4.128 1.00 0.00 H ATOM 217 HG21 ILE A 13 45.391 -88.339 -2.178 1.00 0.00 H ATOM 218 HG22 ILE A 13 45.924 -87.906 -3.802 1.00 0.00 H ATOM 219 HG23 ILE A 13 44.317 -88.589 -3.555 1.00 0.00 H ATOM 220 HD11 ILE A 13 45.061 -87.129 -5.684 1.00 0.00 H ATOM 221 HD12 ILE A 13 45.832 -85.685 -5.027 1.00 0.00 H ATOM 222 HD13 ILE A 13 44.537 -85.530 -6.215 1.00 0.00 H ATOM 223 N THR A 14 44.198 -87.955 0.010 1.00 9.39 N ATOM 224 CA THR A 14 44.887 -88.240 1.269 1.00 9.63 C ATOM 225 C THR A 14 46.210 -88.927 0.960 1.00 11.20 C ATOM 226 O THR A 14 46.248 -89.877 0.178 1.00 11.63 O ATOM 227 CB THR A 14 44.030 -89.154 2.149 1.00 10.38 C ATOM 228 OG1 THR A 14 42.793 -88.514 2.430 1.00 16.30 O ATOM 229 CG2 THR A 14 44.766 -89.446 3.457 1.00 11.66 C ATOM 230 H THR A 14 43.765 -88.690 -0.459 1.00 0.00 H ATOM 231 HA THR A 14 45.079 -87.315 1.798 1.00 0.00 H ATOM 232 HB THR A 14 43.845 -90.083 1.631 1.00 0.00 H ATOM 233 HG1 THR A 14 42.458 -88.145 1.610 1.00 0.00 H ATOM 234 HG21 THR A 14 44.101 -89.957 4.138 1.00 0.00 H ATOM 235 HG22 THR A 14 45.092 -88.517 3.901 1.00 0.00 H ATOM 236 HG23 THR A 14 45.624 -90.069 3.256 1.00 0.00 H ATOM 237 N LEU A 15 47.298 -88.443 1.562 1.00 8.29 N ATOM 238 CA LEU A 15 48.624 -89.028 1.320 1.00 9.03 C ATOM 239 C LEU A 15 49.308 -89.381 2.631 1.00 8.59 C ATOM 240 O LEU A 15 49.134 -88.691 3.634 1.00 7.79 O ATOM 241 CB LEU A 15 49.497 -88.025 0.561 1.00 11.08 C ATOM 242 CG LEU A 15 48.851 -87.673 -0.787 1.00 15.79 C ATOM 243 CD1 LEU A 15 49.617 -86.508 -1.421 1.00 15.88 C ATOM 244 CD2 LEU A 15 48.889 -88.889 -1.733 1.00 15.27 C ATOM 245 H LEU A 15 47.213 -87.684 2.175 1.00 0.00 H ATOM 246 HA LEU A 15 48.522 -89.918 0.717 1.00 0.00 H ATOM 247 HB2 LEU A 15 49.601 -87.127 1.152 1.00 0.00 H ATOM 248 HB3 LEU A 15 50.473 -88.454 0.392 1.00 0.00 H ATOM 249 HG LEU A 15 47.825 -87.375 -0.623 1.00 0.00 H ATOM 250 HD11 LEU A 15 49.711 -85.706 -0.704 1.00 0.00 H ATOM 251 HD12 LEU A 15 49.079 -86.153 -2.288 1.00 0.00 H ATOM 252 HD13 LEU A 15 50.600 -86.842 -1.719 1.00 0.00 H ATOM 253 HD21 LEU A 15 48.061 -89.545 -1.511 1.00 0.00 H ATOM 254 HD22 LEU A 15 49.817 -89.425 -1.604 1.00 0.00 H ATOM 255 HD23 LEU A 15 48.811 -88.554 -2.759 1.00 0.00 H ATOM 256 N GLU A 16 50.152 -90.414 2.595 1.00 11.04 N ATOM 257 CA GLU A 16 50.936 -90.800 3.769 1.00 11.50 C ATOM 258 C GLU A 16 52.335 -90.226 3.554 1.00 10.13 C ATOM 259 O GLU A 16 52.982 -90.514 2.547 1.00 9.83 O ATOM 260 CB GLU A 16 50.978 -92.339 3.931 1.00 17.22 C ATOM 261 CG GLU A 16 50.034 -92.790 5.053 1.00 23.33 C ATOM 262 CD GLU A 16 50.586 -92.358 6.407 1.00 26.99 C ATOM 263 OE1 GLU A 16 51.775 -92.093 6.483 1.00 28.86 O ATOM 264 OE2 GLU A 16 49.815 -92.307 7.350 1.00 28.90 O ATOM 265 H GLU A 16 50.290 -90.885 1.745 1.00 0.00 H ATOM 266 HA GLU A 16 50.504 -90.334 4.648 1.00 0.00 H ATOM 267 HB2 GLU A 16 50.671 -92.811 3.009 1.00 0.00 H ATOM 268 HB3 GLU A 16 51.985 -92.656 4.166 1.00 0.00 H ATOM 269 HG2 GLU A 16 49.062 -92.343 4.903 1.00 0.00 H ATOM 270 HG3 GLU A 16 49.940 -93.866 5.032 1.00 0.00 H ATOM 271 N VAL A 17 52.789 -89.390 4.488 1.00 8.99 N ATOM 272 CA VAL A 17 54.102 -88.756 4.367 1.00 8.85 C ATOM 273 C VAL A 17 54.824 -88.704 5.705 1.00 8.04 C ATOM 274 O VAL A 17 54.229 -88.891 6.766 1.00 8.99 O ATOM 275 CB VAL A 17 53.935 -87.326 3.854 1.00 9.78 C ATOM 276 CG1 VAL A 17 53.310 -87.333 2.459 1.00 12.05 C ATOM 277 CG2 VAL A 17 53.030 -86.557 4.820 1.00 10.54 C ATOM 278 H VAL A 17 52.231 -89.191 5.268 1.00 0.00 H ATOM 279 HA VAL A 17 54.709 -89.309 3.664 1.00 0.00 H ATOM 280 HB VAL A 17 54.902 -86.846 3.810 1.00 0.00 H ATOM 281 HG11 VAL A 17 53.360 -86.341 2.037 1.00 0.00 H ATOM 282 HG12 VAL A 17 52.278 -87.644 2.528 1.00 0.00 H ATOM 283 HG13 VAL A 17 53.851 -88.021 1.826 1.00 0.00 H ATOM 284 HG21 VAL A 17 53.539 -86.427 5.764 1.00 0.00 H ATOM 285 HG22 VAL A 17 52.117 -87.113 4.977 1.00 0.00 H ATOM 286 HG23 VAL A 17 52.795 -85.589 4.401 1.00 0.00 H ATOM 287 N GLU A 18 56.114 -88.391 5.624 1.00 7.29 N ATOM 288 CA GLU A 18 56.961 -88.240 6.808 1.00 7.08 C ATOM 289 C GLU A 18 57.470 -86.794 6.827 1.00 6.45 C ATOM 290 O GLU A 18 57.614 -86.198 5.759 1.00 5.28 O ATOM 291 CB GLU A 18 58.139 -89.215 6.743 1.00 10.28 C ATOM 292 CG GLU A 18 57.627 -90.653 6.857 1.00 12.65 C ATOM 293 CD GLU A 18 57.266 -90.964 8.306 1.00 14.15 C ATOM 294 OE1 GLU A 18 58.103 -90.743 9.165 1.00 14.33 O ATOM 295 OE2 GLU A 18 56.157 -91.420 8.535 1.00 18.17 O ATOM 296 H GLU A 18 56.505 -88.224 4.737 1.00 0.00 H ATOM 297 HA GLU A 18 56.369 -88.438 7.685 1.00 0.00 H ATOM 298 HB2 GLU A 18 58.659 -89.093 5.802 1.00 0.00 H ATOM 299 HB3 GLU A 18 58.820 -89.006 7.553 1.00 0.00 H ATOM 300 HG2 GLU A 18 56.752 -90.773 6.235 1.00 0.00 H ATOM 301 HG3 GLU A 18 58.397 -91.334 6.527 1.00 0.00 H ATOM 302 N PRO A 19 57.735 -86.186 7.966 1.00 7.24 N ATOM 303 CA PRO A 19 58.209 -84.778 7.976 1.00 7.07 C ATOM 304 C PRO A 19 59.494 -84.567 7.175 1.00 6.65 C ATOM 305 O PRO A 19 59.772 -83.455 6.722 1.00 6.37 O ATOM 306 CB PRO A 19 58.415 -84.419 9.462 1.00 7.61 C ATOM 307 CG PRO A 19 57.629 -85.458 10.208 1.00 8.16 C ATOM 308 CD PRO A 19 57.626 -86.722 9.333 1.00 7.49 C ATOM 309 HA PRO A 19 57.430 -84.141 7.578 1.00 0.00 H ATOM 310 HB2 PRO A 19 59.465 -84.479 9.727 1.00 0.00 H ATOM 311 HB3 PRO A 19 58.029 -83.433 9.677 1.00 0.00 H ATOM 312 HG2 PRO A 19 58.075 -85.671 11.171 1.00 0.00 H ATOM 313 HG3 PRO A 19 56.610 -85.122 10.341 1.00 0.00 H ATOM 314 HD2 PRO A 19 58.480 -87.354 9.542 1.00 0.00 H ATOM 315 HD3 PRO A 19 56.701 -87.256 9.452 1.00 0.00 H ATOM 316 N SER A 20 60.285 -85.631 7.023 1.00 6.80 N ATOM 317 CA SER A 20 61.550 -85.540 6.298 1.00 6.28 C ATOM 318 C SER A 20 61.360 -85.728 4.797 1.00 8.45 C ATOM 319 O SER A 20 62.321 -85.625 4.034 1.00 7.26 O ATOM 320 CB SER A 20 62.540 -86.575 6.831 1.00 8.57 C ATOM 321 OG SER A 20 63.865 -86.127 6.577 1.00 11.13 O ATOM 322 H SER A 20 60.021 -86.487 7.422 1.00 0.00 H ATOM 323 HA SER A 20 61.972 -84.558 6.463 1.00 0.00 H ATOM 324 HB2 SER A 20 62.403 -86.683 7.891 1.00 0.00 H ATOM 325 HB3 SER A 20 62.373 -87.528 6.347 1.00 0.00 H ATOM 326 HG SER A 20 64.454 -86.880 6.661 1.00 0.00 H ATOM 327 N ASP A 21 60.128 -85.977 4.359 1.00 7.50 N ATOM 328 CA ASP A 21 59.875 -86.136 2.934 1.00 7.70 C ATOM 329 C ASP A 21 60.036 -84.779 2.279 1.00 7.08 C ATOM 330 O ASP A 21 59.658 -83.738 2.833 1.00 8.11 O ATOM 331 CB ASP A 21 58.453 -86.664 2.703 1.00 11.00 C ATOM 332 CG ASP A 21 58.388 -88.164 2.982 1.00 15.32 C ATOM 333 OD1 ASP A 21 59.434 -88.792 3.012 1.00 18.03 O ATOM 334 OD2 ASP A 21 57.290 -88.663 3.164 1.00 14.36 O ATOM 335 H ASP A 21 59.372 -86.011 4.981 1.00 0.00 H ATOM 336 HA ASP A 21 60.589 -86.832 2.518 1.00 0.00 H ATOM 337 HB2 ASP A 21 57.773 -86.153 3.369 1.00 0.00 H ATOM 338 HB3 ASP A 21 58.162 -86.475 1.680 1.00 0.00 H ATOM 339 N THR A 22 60.575 -84.822 1.060 1.00 5.37 N ATOM 340 CA THR A 22 60.763 -83.623 0.269 1.00 6.01 C ATOM 341 C THR A 22 59.499 -83.327 -0.520 1.00 8.01 C ATOM 342 O THR A 22 58.711 -84.222 -0.812 1.00 8.11 O ATOM 343 CB THR A 22 61.914 -83.782 -0.719 1.00 8.92 C ATOM 344 OG1 THR A 22 61.593 -84.797 -1.655 1.00 10.22 O ATOM 345 CG2 THR A 22 63.218 -84.134 -0.003 1.00 9.65 C ATOM 346 H THR A 22 60.827 -85.688 0.678 1.00 0.00 H ATOM 347 HA THR A 22 60.982 -82.804 0.917 1.00 0.00 H ATOM 348 HB THR A 22 62.044 -82.850 -1.246 1.00 0.00 H ATOM 349 HG1 THR A 22 61.529 -84.392 -2.523 1.00 0.00 H ATOM 350 HG21 THR A 22 63.063 -85.001 0.622 1.00 0.00 H ATOM 351 HG22 THR A 22 63.529 -83.300 0.609 1.00 0.00 H ATOM 352 HG23 THR A 22 63.984 -84.349 -0.734 1.00 0.00 H ATOM 353 N ILE A 23 59.339 -82.074 -0.888 1.00 8.32 N ATOM 354 CA ILE A 23 58.196 -81.653 -1.682 1.00 9.92 C ATOM 355 C ILE A 23 58.204 -82.404 -3.013 1.00 10.01 C ATOM 356 O ILE A 23 57.155 -82.825 -3.496 1.00 8.71 O ATOM 357 CB ILE A 23 58.264 -80.138 -1.871 1.00 10.78 C ATOM 358 CG1 ILE A 23 58.085 -79.425 -0.518 1.00 11.38 C ATOM 359 CG2 ILE A 23 57.200 -79.675 -2.869 1.00 10.90 C ATOM 360 CD1 ILE A 23 56.748 -79.782 0.137 1.00 12.30 C ATOM 361 H ILE A 23 60.019 -81.411 -0.627 1.00 0.00 H ATOM 362 HA ILE A 23 57.282 -81.908 -1.173 1.00 0.00 H ATOM 363 HB ILE A 23 59.231 -79.894 -2.259 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.889 -79.725 0.129 1.00 0.00 H ATOM 365 HG13 ILE A 23 58.134 -78.358 -0.659 1.00 0.00 H ATOM 366 HG21 ILE A 23 57.449 -80.039 -3.855 1.00 0.00 H ATOM 367 HG22 ILE A 23 57.165 -78.596 -2.882 1.00 0.00 H ATOM 368 HG23 ILE A 23 56.237 -80.064 -2.574 1.00 0.00 H ATOM 369 HD11 ILE A 23 56.443 -78.973 0.786 1.00 0.00 H ATOM 370 HD12 ILE A 23 56.869 -80.679 0.717 1.00 0.00 H ATOM 371 HD13 ILE A 23 55.993 -79.940 -0.618 1.00 0.00 H ATOM 372 N GLU A 24 59.391 -82.599 -3.591 1.00 9.54 N ATOM 373 CA GLU A 24 59.499 -83.341 -4.848 1.00 11.81 C ATOM 374 C GLU A 24 58.956 -84.756 -4.641 1.00 11.14 C ATOM 375 O GLU A 24 58.285 -85.298 -5.513 1.00 10.62 O ATOM 376 CB GLU A 24 60.954 -83.401 -5.321 1.00 19.24 C ATOM 377 CG GLU A 24 61.029 -84.117 -6.674 1.00 27.76 C ATOM 378 CD GLU A 24 62.476 -84.180 -7.151 1.00 32.92 C ATOM 379 OE1 GLU A 24 63.333 -83.668 -6.451 1.00 34.80 O ATOM 380 OE2 GLU A 24 62.705 -84.740 -8.211 1.00 36.51 O ATOM 381 H GLU A 24 60.203 -82.264 -3.155 1.00 0.00 H ATOM 382 HA GLU A 24 58.892 -82.841 -5.588 1.00 0.00 H ATOM 383 HB2 GLU A 24 61.341 -82.399 -5.421 1.00 0.00 H ATOM 384 HB3 GLU A 24 61.545 -83.943 -4.598 1.00 0.00 H ATOM 385 HG2 GLU A 24 60.643 -85.121 -6.574 1.00 0.00 H ATOM 386 HG3 GLU A 24 60.438 -83.576 -7.398 1.00 0.00 H ATOM 387 N ASN A 25 59.246 -85.345 -3.481 1.00 9.43 N ATOM 388 CA ASN A 25 58.750 -86.695 -3.205 1.00 10.96 C ATOM 389 C ASN A 25 57.225 -86.668 -3.124 1.00 9.68 C ATOM 390 O ASN A 25 56.557 -87.568 -3.625 1.00 9.33 O ATOM 391 CB ASN A 25 59.321 -87.252 -1.890 1.00 16.78 C ATOM 392 CG ASN A 25 60.788 -87.652 -2.055 1.00 22.31 C ATOM 393 OD1 ASN A 25 61.662 -87.092 -1.397 1.00 25.66 O ATOM 394 ND2 ASN A 25 61.112 -88.617 -2.875 1.00 24.70 N ATOM 395 H ASN A 25 59.789 -84.866 -2.810 1.00 0.00 H ATOM 396 HA ASN A 25 59.035 -87.340 -4.021 1.00 0.00 H ATOM 397 HB2 ASN A 25 59.236 -86.495 -1.126 1.00 0.00 H ATOM 398 HB3 ASN A 25 58.746 -88.122 -1.604 1.00 0.00 H ATOM 399 HD21 ASN A 25 60.419 -89.087 -3.380 1.00 0.00 H ATOM 400 HD22 ASN A 25 62.053 -88.869 -2.984 1.00 0.00 H ATOM 401 N VAL A 26 56.680 -85.626 -2.497 1.00 6.52 N ATOM 402 CA VAL A 26 55.230 -85.504 -2.375 1.00 5.53 C ATOM 403 C VAL A 26 54.605 -85.385 -3.762 1.00 4.42 C ATOM 404 O VAL A 26 53.599 -86.037 -4.048 1.00 3.40 O ATOM 405 CB VAL A 26 54.845 -84.303 -1.509 1.00 3.86 C ATOM 406 CG1 VAL A 26 53.328 -84.099 -1.552 1.00 7.25 C ATOM 407 CG2 VAL A 26 55.298 -84.543 -0.068 1.00 8.12 C ATOM 408 H VAL A 26 57.262 -84.932 -2.118 1.00 0.00 H ATOM 409 HA VAL A 26 54.828 -86.410 -1.951 1.00 0.00 H ATOM 410 HB VAL A 26 55.330 -83.418 -1.894 1.00 0.00 H ATOM 411 HG11 VAL A 26 52.833 -85.052 -1.441 1.00 0.00 H ATOM 412 HG12 VAL A 26 53.050 -83.657 -2.497 1.00 0.00 H ATOM 413 HG13 VAL A 26 53.029 -83.443 -0.747 1.00 0.00 H ATOM 414 HG21 VAL A 26 55.265 -83.614 0.478 1.00 0.00 H ATOM 415 HG22 VAL A 26 56.307 -84.927 -0.067 1.00 0.00 H ATOM 416 HG23 VAL A 26 54.640 -85.260 0.400 1.00 0.00 H ATOM 417 N LYS A 27 55.205 -84.567 -4.639 1.00 2.64 N ATOM 418 CA LYS A 27 54.692 -84.406 -5.993 1.00 4.14 C ATOM 419 C LYS A 27 54.706 -85.759 -6.703 1.00 5.58 C ATOM 420 O LYS A 27 53.788 -86.088 -7.450 1.00 4.11 O ATOM 421 CB LYS A 27 55.575 -83.456 -6.808 1.00 3.97 C ATOM 422 CG LYS A 27 55.502 -82.000 -6.295 1.00 7.45 C ATOM 423 CD LYS A 27 55.562 -81.041 -7.502 1.00 9.02 C ATOM 424 CE LYS A 27 55.988 -79.640 -7.040 1.00 12.90 C ATOM 425 NZ LYS A 27 55.039 -79.151 -6.001 1.00 15.47 N ATOM 426 H LYS A 27 56.006 -84.075 -4.377 1.00 0.00 H ATOM 427 HA LYS A 27 53.684 -84.023 -5.958 1.00 0.00 H ATOM 428 HB2 LYS A 27 56.600 -83.800 -6.765 1.00 0.00 H ATOM 429 HB3 LYS A 27 55.239 -83.498 -7.834 1.00 0.00 H ATOM 430 HG2 LYS A 27 54.577 -81.806 -5.775 1.00 0.00 H ATOM 431 HG3 LYS A 27 56.360 -81.758 -5.679 1.00 0.00 H ATOM 432 HD2 LYS A 27 56.277 -81.409 -8.223 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.591 -80.984 -7.959 1.00 0.00 H ATOM 434 HE2 LYS A 27 56.985 -79.686 -6.623 1.00 0.00 H ATOM 435 HE3 LYS A 27 55.981 -78.965 -7.882 1.00 0.00 H ATOM 436 HZ1 LYS A 27 54.090 -79.530 -6.191 1.00 0.00 H ATOM 437 HZ2 LYS A 27 55.009 -78.111 -6.022 1.00 0.00 H ATOM 438 HZ3 LYS A 27 55.357 -79.470 -5.065 1.00 0.00 H ATOM 439 N ALA A 28 55.770 -86.525 -6.472 1.00 6.61 N ATOM 440 CA ALA A 28 55.910 -87.830 -7.107 1.00 7.74 C ATOM 441 C ALA A 28 54.790 -88.766 -6.665 1.00 9.17 C ATOM 442 O ALA A 28 54.266 -89.539 -7.466 1.00 11.45 O ATOM 443 CB ALA A 28 57.276 -88.442 -6.791 1.00 7.68 C ATOM 444 H ALA A 28 56.478 -86.202 -5.879 1.00 0.00 H ATOM 445 HA ALA A 28 55.836 -87.695 -8.177 1.00 0.00 H ATOM 446 HB1 ALA A 28 57.274 -89.487 -7.063 1.00 0.00 H ATOM 447 HB2 ALA A 28 57.477 -88.345 -5.734 1.00 0.00 H ATOM 448 HB3 ALA A 28 58.040 -87.925 -7.352 1.00 0.00 H ATOM 449 N LYS A 29 54.416 -88.679 -5.398 1.00 8.96 N ATOM 450 CA LYS A 29 53.338 -89.509 -4.874 1.00 7.90 C ATOM 451 C LYS A 29 52.019 -89.127 -5.547 1.00 6.92 C ATOM 452 O LYS A 29 51.225 -89.993 -5.904 1.00 6.87 O ATOM 453 CB LYS A 29 53.219 -89.314 -3.362 1.00 10.28 C ATOM 454 CG LYS A 29 54.428 -89.939 -2.665 1.00 14.94 C ATOM 455 CD LYS A 29 54.325 -89.696 -1.155 1.00 19.69 C ATOM 456 CE LYS A 29 55.496 -90.373 -0.421 1.00 22.63 C ATOM 457 NZ LYS A 29 55.071 -91.727 0.033 1.00 24.98 N ATOM 458 H LYS A 29 54.858 -88.031 -4.809 1.00 0.00 H ATOM 459 HA LYS A 29 53.552 -90.544 -5.090 1.00 0.00 H ATOM 460 HB2 LYS A 29 53.177 -88.258 -3.136 1.00 0.00 H ATOM 461 HB3 LYS A 29 52.316 -89.791 -3.011 1.00 0.00 H ATOM 462 HG2 LYS A 29 54.446 -91.002 -2.859 1.00 0.00 H ATOM 463 HG3 LYS A 29 55.334 -89.489 -3.040 1.00 0.00 H ATOM 464 HD2 LYS A 29 54.348 -88.631 -0.966 1.00 0.00 H ATOM 465 HD3 LYS A 29 53.393 -90.102 -0.791 1.00 0.00 H ATOM 466 HE2 LYS A 29 56.348 -90.466 -1.081 1.00 0.00 H ATOM 467 HE3 LYS A 29 55.775 -89.780 0.439 1.00 0.00 H ATOM 468 HZ1 LYS A 29 55.051 -92.375 -0.780 1.00 0.00 H ATOM 469 HZ2 LYS A 29 54.121 -91.668 0.453 1.00 0.00 H ATOM 470 HZ3 LYS A 29 55.743 -92.083 0.741 1.00 0.00 H ATOM 471 N ILE A 30 51.818 -87.820 -5.767 1.00 4.57 N ATOM 472 CA ILE A 30 50.619 -87.330 -6.450 1.00 5.58 C ATOM 473 C ILE A 30 50.612 -87.832 -7.897 1.00 7.26 C ATOM 474 O ILE A 30 49.569 -88.221 -8.412 1.00 9.46 O ATOM 475 CB ILE A 30 50.550 -85.799 -6.380 1.00 5.36 C ATOM 476 CG1 ILE A 30 50.251 -85.410 -4.920 1.00 2.94 C ATOM 477 CG2 ILE A 30 49.441 -85.278 -7.312 1.00 2.78 C ATOM 478 CD1 ILE A 30 50.079 -83.896 -4.785 1.00 2.00 C ATOM 479 H ILE A 30 52.503 -87.177 -5.485 1.00 0.00 H ATOM 480 HA ILE A 30 49.731 -87.733 -5.976 1.00 0.00 H ATOM 481 HB ILE A 30 51.502 -85.385 -6.674 1.00 0.00 H ATOM 482 HG12 ILE A 30 49.340 -85.895 -4.602 1.00 0.00 H ATOM 483 HG13 ILE A 30 51.073 -85.733 -4.298 1.00 0.00 H ATOM 484 HG21 ILE A 30 49.706 -85.478 -8.339 1.00 0.00 H ATOM 485 HG22 ILE A 30 49.320 -84.214 -7.183 1.00 0.00 H ATOM 486 HG23 ILE A 30 48.512 -85.776 -7.079 1.00 0.00 H ATOM 487 HD11 ILE A 30 50.249 -83.606 -3.759 1.00 0.00 H ATOM 488 HD12 ILE A 30 49.071 -83.626 -5.073 1.00 0.00 H ATOM 489 HD13 ILE A 30 50.786 -83.392 -5.426 1.00 0.00 H ATOM 490 N GLN A 31 51.773 -87.837 -8.545 1.00 7.06 N ATOM 491 CA GLN A 31 51.871 -88.314 -9.927 1.00 8.67 C ATOM 492 C GLN A 31 51.428 -89.770 -9.998 1.00 10.90 C ATOM 493 O GLN A 31 50.709 -90.179 -10.910 1.00 9.63 O ATOM 494 CB GLN A 31 53.329 -88.203 -10.388 1.00 9.12 C ATOM 495 CG GLN A 31 53.477 -88.733 -11.819 1.00 10.76 C ATOM 496 CD GLN A 31 54.911 -88.530 -12.300 1.00 13.78 C ATOM 497 OE1 GLN A 31 55.746 -88.005 -11.563 1.00 14.48 O ATOM 498 NE2 GLN A 31 55.246 -88.910 -13.503 1.00 14.76 N ATOM 499 H GLN A 31 52.585 -87.522 -8.094 1.00 0.00 H ATOM 500 HA GLN A 31 51.238 -87.708 -10.557 1.00 0.00 H ATOM 501 HB2 GLN A 31 53.633 -87.166 -10.364 1.00 0.00 H ATOM 502 HB3 GLN A 31 53.956 -88.777 -9.723 1.00 0.00 H ATOM 503 HG2 GLN A 31 53.242 -89.786 -11.837 1.00 0.00 H ATOM 504 HG3 GLN A 31 52.804 -88.202 -12.476 1.00 0.00 H ATOM 505 HE21 GLN A 31 54.579 -89.322 -14.091 1.00 0.00 H ATOM 506 HE22 GLN A 31 56.166 -88.782 -13.819 1.00 0.00 H ATOM 507 N ASP A 32 51.898 -90.541 -9.042 1.00 10.93 N ATOM 508 CA ASP A 32 51.582 -91.961 -9.007 1.00 14.01 C ATOM 509 C ASP A 32 50.072 -92.172 -8.902 1.00 14.04 C ATOM 510 O ASP A 32 49.516 -93.086 -9.510 1.00 13.39 O ATOM 511 CB ASP A 32 52.251 -92.605 -7.792 1.00 18.01 C ATOM 512 CG ASP A 32 53.763 -92.650 -7.985 1.00 24.33 C ATOM 513 OD1 ASP A 32 54.201 -92.555 -9.120 1.00 26.29 O ATOM 514 OD2 ASP A 32 54.462 -92.780 -6.993 1.00 25.17 O ATOM 515 H ASP A 32 52.496 -90.151 -8.363 1.00 0.00 H ATOM 516 HA ASP A 32 51.949 -92.433 -9.906 1.00 0.00 H ATOM 517 HB2 ASP A 32 52.008 -92.021 -6.918 1.00 0.00 H ATOM 518 HB3 ASP A 32 51.877 -93.613 -7.682 1.00 0.00 H ATOM 519 N LYS A 33 49.427 -91.351 -8.075 1.00 14.22 N ATOM 520 CA LYS A 33 47.990 -91.479 -7.830 1.00 14.00 C ATOM 521 C LYS A 33 47.101 -90.826 -8.903 1.00 12.37 C ATOM 522 O LYS A 33 46.029 -91.350 -9.206 1.00 12.17 O ATOM 523 CB LYS A 33 47.636 -90.836 -6.485 1.00 18.62 C ATOM 524 CG LYS A 33 48.468 -91.457 -5.333 1.00 24.00 C ATOM 525 CD LYS A 33 47.561 -91.748 -4.130 1.00 27.61 C ATOM 526 CE LYS A 33 48.385 -92.332 -2.982 1.00 27.64 C ATOM 527 NZ LYS A 33 49.616 -91.517 -2.781 1.00 30.06 N ATOM 528 H LYS A 33 49.936 -90.674 -7.581 1.00 0.00 H ATOM 529 HA LYS A 33 47.738 -92.526 -7.798 1.00 0.00 H ATOM 530 HB2 LYS A 33 47.839 -89.778 -6.576 1.00 0.00 H ATOM 531 HB3 LYS A 33 46.583 -90.976 -6.294 1.00 0.00 H ATOM 532 HG2 LYS A 33 48.929 -92.379 -5.660 1.00 0.00 H ATOM 533 HG3 LYS A 33 49.236 -90.763 -5.031 1.00 0.00 H ATOM 534 HD2 LYS A 33 47.090 -90.832 -3.806 1.00 0.00 H ATOM 535 HD3 LYS A 33 46.802 -92.458 -4.423 1.00 0.00 H ATOM 536 HE2 LYS A 33 47.794 -92.316 -2.078 1.00 0.00 H ATOM 537 HE3 LYS A 33 48.660 -93.349 -3.217 1.00 0.00 H ATOM 538 HZ1 LYS A 33 50.421 -91.984 -3.243 1.00 0.00 H ATOM 539 HZ2 LYS A 33 49.806 -91.423 -1.762 1.00 0.00 H ATOM 540 HZ3 LYS A 33 49.480 -90.574 -3.198 1.00 0.00 H ATOM 541 N GLU A 34 47.482 -89.644 -9.401 1.00 10.11 N ATOM 542 CA GLU A 34 46.623 -88.899 -10.349 1.00 10.07 C ATOM 543 C GLU A 34 47.142 -88.787 -11.789 1.00 9.32 C ATOM 544 O GLU A 34 46.383 -88.450 -12.698 1.00 11.61 O ATOM 545 CB GLU A 34 46.404 -87.500 -9.758 1.00 14.77 C ATOM 546 CG GLU A 34 45.567 -87.630 -8.478 1.00 18.75 C ATOM 547 CD GLU A 34 44.129 -88.008 -8.823 1.00 22.28 C ATOM 548 OE1 GLU A 34 43.738 -87.793 -9.959 1.00 21.95 O ATOM 549 OE2 GLU A 34 43.441 -88.504 -7.947 1.00 25.19 O ATOM 550 H GLU A 34 48.307 -89.227 -9.069 1.00 0.00 H ATOM 551 HA GLU A 34 45.657 -89.380 -10.396 1.00 0.00 H ATOM 552 HB2 GLU A 34 47.365 -87.066 -9.513 1.00 0.00 H ATOM 553 HB3 GLU A 34 45.900 -86.882 -10.483 1.00 0.00 H ATOM 554 HG2 GLU A 34 46.016 -88.427 -7.902 1.00 0.00 H ATOM 555 HG3 GLU A 34 45.583 -86.699 -7.933 1.00 0.00 H ATOM 556 N GLY A 35 48.414 -89.096 -12.002 1.00 7.22 N ATOM 557 CA GLY A 35 48.984 -89.051 -13.353 1.00 6.29 C ATOM 558 C GLY A 35 49.377 -87.635 -13.792 1.00 6.93 C ATOM 559 O GLY A 35 49.681 -87.397 -14.961 1.00 7.41 O ATOM 560 H GLY A 35 48.986 -89.379 -11.255 1.00 0.00 H ATOM 561 HA2 GLY A 35 49.860 -89.679 -13.374 1.00 0.00 H ATOM 562 HA3 GLY A 35 48.257 -89.430 -14.058 1.00 0.00 H ATOM 563 N ILE A 36 49.360 -86.709 -12.845 1.00 5.86 N ATOM 564 CA ILE A 36 49.711 -85.315 -13.133 1.00 6.07 C ATOM 565 C ILE A 36 51.241 -85.135 -13.056 1.00 6.36 C ATOM 566 O ILE A 36 51.813 -85.327 -11.983 1.00 6.18 O ATOM 567 CB ILE A 36 49.052 -84.405 -12.088 1.00 7.47 C ATOM 568 CG1 ILE A 36 47.538 -84.698 -11.989 1.00 8.52 C ATOM 569 CG2 ILE A 36 49.257 -82.939 -12.493 1.00 7.36 C ATOM 570 CD1 ILE A 36 47.017 -84.254 -10.618 1.00 9.49 C ATOM 571 H ILE A 36 49.092 -86.957 -11.932 1.00 0.00 H ATOM 572 HA ILE A 36 49.344 -85.044 -14.104 1.00 0.00 H ATOM 573 HB ILE A 36 49.518 -84.582 -11.132 1.00 0.00 H ATOM 574 HG12 ILE A 36 47.010 -84.162 -12.765 1.00 0.00 H ATOM 575 HG13 ILE A 36 47.359 -85.755 -12.106 1.00 0.00 H ATOM 576 HG21 ILE A 36 48.672 -82.725 -13.375 1.00 0.00 H ATOM 577 HG22 ILE A 36 50.300 -82.760 -12.703 1.00 0.00 H ATOM 578 HG23 ILE A 36 48.937 -82.296 -11.687 1.00 0.00 H ATOM 579 HD11 ILE A 36 47.570 -84.759 -9.840 1.00 0.00 H ATOM 580 HD12 ILE A 36 45.969 -84.501 -10.533 1.00 0.00 H ATOM 581 HD13 ILE A 36 47.143 -83.186 -10.514 1.00 0.00 H ATOM 582 N PRO A 37 51.934 -84.780 -14.132 1.00 8.65 N ATOM 583 CA PRO A 37 53.421 -84.605 -14.067 1.00 9.18 C ATOM 584 C PRO A 37 53.847 -83.516 -13.048 1.00 9.85 C ATOM 585 O PRO A 37 53.180 -82.487 -12.937 1.00 8.51 O ATOM 586 CB PRO A 37 53.834 -84.228 -15.503 1.00 11.42 C ATOM 587 CG PRO A 37 52.676 -84.619 -16.370 1.00 9.27 C ATOM 588 CD PRO A 37 51.423 -84.526 -15.494 1.00 8.33 C ATOM 589 HA PRO A 37 53.843 -85.542 -13.788 1.00 0.00 H ATOM 590 HB2 PRO A 37 54.012 -83.160 -15.576 1.00 0.00 H ATOM 591 HB3 PRO A 37 54.720 -84.773 -15.797 1.00 0.00 H ATOM 592 HG2 PRO A 37 52.597 -83.952 -17.219 1.00 0.00 H ATOM 593 HG3 PRO A 37 52.796 -85.638 -16.714 1.00 0.00 H ATOM 594 HD2 PRO A 37 50.979 -83.540 -15.554 1.00 0.00 H ATOM 595 HD3 PRO A 37 50.717 -85.287 -15.783 1.00 0.00 H ATOM 596 N PRO A 38 54.931 -83.719 -12.297 1.00 8.71 N ATOM 597 CA PRO A 38 55.409 -82.718 -11.273 1.00 9.08 C ATOM 598 C PRO A 38 55.677 -81.304 -11.823 1.00 9.28 C ATOM 599 O PRO A 38 55.525 -80.329 -11.087 1.00 6.50 O ATOM 600 CB PRO A 38 56.718 -83.323 -10.738 1.00 10.31 C ATOM 601 CG PRO A 38 56.618 -84.782 -11.014 1.00 10.81 C ATOM 602 CD PRO A 38 55.818 -84.912 -12.308 1.00 12.00 C ATOM 603 HA PRO A 38 54.673 -82.622 -10.499 1.00 0.00 H ATOM 604 HB2 PRO A 38 57.572 -82.902 -11.258 1.00 0.00 H ATOM 605 HB3 PRO A 38 56.809 -83.151 -9.679 1.00 0.00 H ATOM 606 HG2 PRO A 38 57.605 -85.213 -11.135 1.00 0.00 H ATOM 607 HG3 PRO A 38 56.089 -85.278 -10.211 1.00 0.00 H ATOM 608 HD2 PRO A 38 56.479 -84.896 -13.166 1.00 0.00 H ATOM 609 HD3 PRO A 38 55.243 -85.819 -12.282 1.00 0.00 H ATOM 610 N ASP A 39 56.101 -81.175 -13.071 1.00 11.20 N ATOM 611 CA ASP A 39 56.403 -79.846 -13.614 1.00 14.96 C ATOM 612 C ASP A 39 55.145 -79.010 -13.843 1.00 13.99 C ATOM 613 O ASP A 39 55.231 -77.793 -14.009 1.00 13.75 O ATOM 614 CB ASP A 39 57.218 -79.961 -14.907 1.00 24.16 C ATOM 615 CG ASP A 39 58.629 -80.456 -14.602 1.00 31.06 C ATOM 616 OD1 ASP A 39 59.050 -80.332 -13.464 1.00 35.55 O ATOM 617 OD2 ASP A 39 59.270 -80.953 -15.514 1.00 34.22 O ATOM 618 H ASP A 39 56.240 -81.977 -13.624 1.00 0.00 H ATOM 619 HA ASP A 39 57.011 -79.339 -12.879 1.00 0.00 H ATOM 620 HB2 ASP A 39 56.735 -80.660 -15.575 1.00 0.00 H ATOM 621 HB3 ASP A 39 57.268 -78.974 -15.343 1.00 0.00 H ATOM 622 N GLN A 40 53.979 -79.654 -13.862 1.00 11.60 N ATOM 623 CA GLN A 40 52.720 -78.933 -14.086 1.00 10.76 C ATOM 624 C GLN A 40 51.974 -78.667 -12.778 1.00 8.01 C ATOM 625 O GLN A 40 50.857 -78.149 -12.788 1.00 8.96 O ATOM 626 CB GLN A 40 51.818 -79.725 -15.038 1.00 11.14 C ATOM 627 CG GLN A 40 52.475 -79.812 -16.417 1.00 14.85 C ATOM 628 CD GLN A 40 52.537 -78.436 -17.072 1.00 16.11 C ATOM 629 OE1 GLN A 40 51.509 -77.886 -17.463 1.00 20.52 O ATOM 630 NE2 GLN A 40 53.692 -77.844 -17.216 1.00 18.16 N ATOM 631 H GLN A 40 53.961 -80.621 -13.708 1.00 0.00 H ATOM 632 HA GLN A 40 52.941 -77.983 -14.553 1.00 0.00 H ATOM 633 HB2 GLN A 40 51.671 -80.726 -14.657 1.00 0.00 H ATOM 634 HB3 GLN A 40 50.864 -79.230 -15.120 1.00 0.00 H ATOM 635 HG2 GLN A 40 53.476 -80.200 -16.309 1.00 0.00 H ATOM 636 HG3 GLN A 40 51.899 -80.477 -17.043 1.00 0.00 H ATOM 637 HE21 GLN A 40 54.510 -78.285 -16.905 1.00 0.00 H ATOM 638 HE22 GLN A 40 53.741 -76.960 -17.636 1.00 0.00 H ATOM 639 N GLN A 41 52.577 -79.055 -11.661 1.00 6.52 N ATOM 640 CA GLN A 41 51.939 -78.888 -10.348 1.00 3.87 C ATOM 641 C GLN A 41 52.571 -77.788 -9.491 1.00 4.79 C ATOM 642 O GLN A 41 53.793 -77.670 -9.403 1.00 6.34 O ATOM 643 CB GLN A 41 52.062 -80.197 -9.569 1.00 4.20 C ATOM 644 CG GLN A 41 51.178 -81.276 -10.181 1.00 3.20 C ATOM 645 CD GLN A 41 51.259 -82.522 -9.308 1.00 4.89 C ATOM 646 OE1 GLN A 41 50.387 -83.384 -9.366 1.00 5.21 O ATOM 647 NE2 GLN A 41 52.263 -82.659 -8.488 1.00 7.13 N ATOM 648 H GLN A 41 53.456 -79.488 -11.728 1.00 0.00 H ATOM 649 HA GLN A 41 50.888 -78.672 -10.476 1.00 0.00 H ATOM 650 HB2 GLN A 41 53.086 -80.525 -9.607 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.774 -80.041 -8.539 1.00 0.00 H ATOM 652 HG2 GLN A 41 50.157 -80.930 -10.230 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.533 -81.515 -11.171 1.00 0.00 H ATOM 654 HE21 GLN A 41 52.952 -81.965 -8.437 1.00 0.00 H ATOM 655 HE22 GLN A 41 52.329 -83.455 -7.924 1.00 0.00 H ATOM 656 N ARG A 42 51.706 -77.037 -8.803 1.00 5.73 N ATOM 657 CA ARG A 42 52.133 -75.991 -7.869 1.00 6.97 C ATOM 658 C ARG A 42 51.458 -76.256 -6.521 1.00 7.15 C ATOM 659 O ARG A 42 50.235 -76.321 -6.441 1.00 7.33 O ATOM 660 CB ARG A 42 51.739 -74.588 -8.368 1.00 13.23 C ATOM 661 CG ARG A 42 52.817 -74.037 -9.303 1.00 21.27 C ATOM 662 CD ARG A 42 52.409 -72.643 -9.784 1.00 26.14 C ATOM 663 NE ARG A 42 53.528 -71.996 -10.464 1.00 32.26 N ATOM 664 CZ ARG A 42 53.637 -70.670 -10.511 1.00 34.32 C ATOM 665 NH1 ARG A 42 52.610 -69.942 -10.856 1.00 36.39 N ATOM 666 NH2 ARG A 42 54.771 -70.098 -10.211 1.00 35.30 N ATOM 667 H ARG A 42 50.748 -77.221 -8.895 1.00 0.00 H ATOM 668 HA ARG A 42 53.200 -76.042 -7.738 1.00 0.00 H ATOM 669 HB2 ARG A 42 50.814 -74.659 -8.913 1.00 0.00 H ATOM 670 HB3 ARG A 42 51.616 -73.915 -7.531 1.00 0.00 H ATOM 671 HG2 ARG A 42 53.755 -73.976 -8.773 1.00 0.00 H ATOM 672 HG3 ARG A 42 52.923 -74.692 -10.153 1.00 0.00 H ATOM 673 HD2 ARG A 42 51.580 -72.732 -10.470 1.00 0.00 H ATOM 674 HD3 ARG A 42 52.107 -72.046 -8.935 1.00 0.00 H ATOM 675 HE ARG A 42 54.213 -72.549 -10.896 1.00 0.00 H ATOM 676 HH11 ARG A 42 51.741 -70.380 -11.085 1.00 0.00 H ATOM 677 HH12 ARG A 42 52.693 -68.946 -10.890 1.00 0.00 H ATOM 678 HH21 ARG A 42 55.558 -70.656 -9.947 1.00 0.00 H ATOM 679 HH22 ARG A 42 54.854 -69.102 -10.247 1.00 0.00 H ATOM 680 N LEU A 43 52.250 -76.415 -5.462 1.00 4.65 N ATOM 681 CA LEU A 43 51.709 -76.680 -4.122 1.00 3.51 C ATOM 682 C LEU A 43 51.808 -75.437 -3.248 1.00 5.56 C ATOM 683 O LEU A 43 52.858 -74.802 -3.156 1.00 4.19 O ATOM 684 CB LEU A 43 52.473 -77.851 -3.486 1.00 3.74 C ATOM 685 CG LEU A 43 52.144 -79.189 -4.164 1.00 6.32 C ATOM 686 CD1 LEU A 43 53.101 -80.252 -3.617 1.00 9.55 C ATOM 687 CD2 LEU A 43 50.698 -79.614 -3.841 1.00 6.41 C ATOM 688 H LEU A 43 53.222 -76.352 -5.581 1.00 0.00 H ATOM 689 HA LEU A 43 50.668 -76.943 -4.207 1.00 0.00 H ATOM 690 HB2 LEU A 43 53.536 -77.668 -3.554 1.00 0.00 H ATOM 691 HB3 LEU A 43 52.182 -77.888 -2.447 1.00 0.00 H ATOM 692 HG LEU A 43 52.272 -79.099 -5.233 1.00 0.00 H ATOM 693 HD11 LEU A 43 54.116 -79.984 -3.865 1.00 0.00 H ATOM 694 HD12 LEU A 43 52.863 -81.210 -4.056 1.00 0.00 H ATOM 695 HD13 LEU A 43 52.996 -80.312 -2.544 1.00 0.00 H ATOM 696 HD21 LEU A 43 50.477 -79.395 -2.807 1.00 0.00 H ATOM 697 HD22 LEU A 43 50.586 -80.675 -4.012 1.00 0.00 H ATOM 698 HD23 LEU A 43 50.010 -79.081 -4.474 1.00 0.00 H ATOM 699 N ILE A 44 50.686 -75.099 -2.613 1.00 4.58 N ATOM 700 CA ILE A 44 50.606 -73.929 -1.739 1.00 5.55 C ATOM 701 C ILE A 44 50.140 -74.333 -0.342 1.00 5.46 C ATOM 702 O ILE A 44 49.202 -75.117 -0.181 1.00 6.04 O ATOM 703 CB ILE A 44 49.620 -72.892 -2.339 1.00 6.80 C ATOM 704 CG1 ILE A 44 50.304 -72.046 -3.451 1.00 10.31 C ATOM 705 CG2 ILE A 44 49.101 -71.937 -1.243 1.00 7.39 C ATOM 706 CD1 ILE A 44 50.112 -72.675 -4.835 1.00 13.90 C ATOM 707 H ILE A 44 49.884 -75.645 -2.747 1.00 0.00 H ATOM 708 HA ILE A 44 51.581 -73.473 -1.648 1.00 0.00 H ATOM 709 HB ILE A 44 48.774 -73.423 -2.760 1.00 0.00 H ATOM 710 HG12 ILE A 44 49.872 -71.055 -3.445 1.00 0.00 H ATOM 711 HG13 ILE A 44 51.358 -71.949 -3.261 1.00 0.00 H ATOM 712 HG21 ILE A 44 48.369 -72.448 -0.636 1.00 0.00 H ATOM 713 HG22 ILE A 44 48.644 -71.073 -1.703 1.00 0.00 H ATOM 714 HG23 ILE A 44 49.926 -71.619 -0.622 1.00 0.00 H ATOM 715 HD11 ILE A 44 50.989 -72.473 -5.435 1.00 0.00 H ATOM 716 HD12 ILE A 44 49.242 -72.247 -5.310 1.00 0.00 H ATOM 717 HD13 ILE A 44 49.984 -73.743 -4.739 1.00 0.00 H ATOM 718 N PHE A 45 50.789 -73.746 0.660 1.00 6.75 N ATOM 719 CA PHE A 45 50.437 -73.986 2.055 1.00 4.70 C ATOM 720 C PHE A 45 50.497 -72.669 2.813 1.00 6.34 C ATOM 721 O PHE A 45 51.505 -71.963 2.777 1.00 5.45 O ATOM 722 CB PHE A 45 51.385 -75.005 2.689 1.00 5.51 C ATOM 723 CG PHE A 45 51.073 -75.133 4.160 1.00 5.98 C ATOM 724 CD1 PHE A 45 50.114 -76.054 4.598 1.00 5.87 C ATOM 725 CD2 PHE A 45 51.739 -74.322 5.087 1.00 6.86 C ATOM 726 CE1 PHE A 45 49.823 -76.164 5.963 1.00 6.64 C ATOM 727 CE2 PHE A 45 51.447 -74.433 6.452 1.00 6.68 C ATOM 728 CZ PHE A 45 50.489 -75.354 6.889 1.00 6.84 C ATOM 729 H PHE A 45 51.507 -73.113 0.457 1.00 0.00 H ATOM 730 HA PHE A 45 49.424 -74.370 2.103 1.00 0.00 H ATOM 731 HB2 PHE A 45 51.258 -75.964 2.209 1.00 0.00 H ATOM 732 HB3 PHE A 45 52.403 -74.675 2.567 1.00 0.00 H ATOM 733 HD1 PHE A 45 49.600 -76.679 3.883 1.00 0.00 H ATOM 734 HD2 PHE A 45 52.479 -73.612 4.750 1.00 0.00 H ATOM 735 HE1 PHE A 45 49.083 -76.873 6.300 1.00 0.00 H ATOM 736 HE2 PHE A 45 51.961 -73.808 7.167 1.00 0.00 H ATOM 737 HZ PHE A 45 50.264 -75.440 7.942 1.00 0.00 H ATOM 738 N ALA A 46 49.414 -72.346 3.498 1.00 6.53 N ATOM 739 CA ALA A 46 49.338 -71.116 4.268 1.00 7.15 C ATOM 740 C ALA A 46 49.763 -69.906 3.437 1.00 9.00 C ATOM 741 O ALA A 46 50.382 -68.973 3.948 1.00 11.15 O ATOM 742 CB ALA A 46 50.192 -71.247 5.532 1.00 8.99 C ATOM 743 H ALA A 46 48.647 -72.956 3.496 1.00 0.00 H ATOM 744 HA ALA A 46 48.311 -70.976 4.572 1.00 0.00 H ATOM 745 HB1 ALA A 46 50.088 -70.354 6.131 1.00 0.00 H ATOM 746 HB2 ALA A 46 51.228 -71.376 5.255 1.00 0.00 H ATOM 747 HB3 ALA A 46 49.863 -72.103 6.102 1.00 0.00 H ATOM 748 N GLY A 47 49.370 -69.909 2.161 1.00 9.35 N ATOM 749 CA GLY A 47 49.657 -68.780 1.275 1.00 11.68 C ATOM 750 C GLY A 47 51.060 -68.792 0.664 1.00 11.14 C ATOM 751 O GLY A 47 51.404 -67.873 -0.079 1.00 13.93 O ATOM 752 H GLY A 47 48.838 -70.660 1.822 1.00 0.00 H ATOM 753 HA2 GLY A 47 48.940 -68.769 0.468 1.00 0.00 H ATOM 754 HA3 GLY A 47 49.538 -67.869 1.843 1.00 0.00 H ATOM 755 N LYS A 48 51.887 -69.800 0.976 1.00 10.47 N ATOM 756 CA LYS A 48 53.258 -69.849 0.436 1.00 8.82 C ATOM 757 C LYS A 48 53.442 -71.009 -0.545 1.00 7.68 C ATOM 758 O LYS A 48 52.975 -72.121 -0.302 1.00 6.47 O ATOM 759 CB LYS A 48 54.256 -70.039 1.578 1.00 9.74 C ATOM 760 CG LYS A 48 54.106 -68.910 2.603 1.00 14.14 C ATOM 761 CD LYS A 48 55.111 -69.097 3.747 1.00 16.32 C ATOM 762 CE LYS A 48 54.702 -70.279 4.632 1.00 20.04 C ATOM 763 NZ LYS A 48 55.420 -70.190 5.935 1.00 23.92 N ATOM 764 H LYS A 48 51.593 -70.502 1.589 1.00 0.00 H ATOM 765 HA LYS A 48 53.487 -68.923 -0.073 1.00 0.00 H ATOM 766 HB2 LYS A 48 54.041 -70.997 2.025 1.00 0.00 H ATOM 767 HB3 LYS A 48 55.267 -70.056 1.196 1.00 0.00 H ATOM 768 HG2 LYS A 48 54.293 -67.960 2.122 1.00 0.00 H ATOM 769 HG3 LYS A 48 53.102 -68.911 2.997 1.00 0.00 H ATOM 770 HD2 LYS A 48 56.091 -69.283 3.334 1.00 0.00 H ATOM 771 HD3 LYS A 48 55.141 -68.198 4.345 1.00 0.00 H ATOM 772 HE2 LYS A 48 53.637 -70.252 4.808 1.00 0.00 H ATOM 773 HE3 LYS A 48 54.964 -71.205 4.143 1.00 0.00 H ATOM 774 HZ1 LYS A 48 56.082 -69.388 5.913 1.00 0.00 H ATOM 775 HZ2 LYS A 48 55.948 -71.072 6.101 1.00 0.00 H ATOM 776 HZ3 LYS A 48 54.733 -70.047 6.702 1.00 0.00 H ATOM 777 N GLN A 49 54.158 -70.744 -1.638 1.00 8.89 N ATOM 778 CA GLN A 49 54.439 -71.779 -2.634 1.00 7.18 C ATOM 779 C GLN A 49 55.575 -72.650 -2.094 1.00 8.23 C ATOM 780 O GLN A 49 56.609 -72.132 -1.674 1.00 9.70 O ATOM 781 CB GLN A 49 54.840 -71.112 -3.955 1.00 11.67 C ATOM 782 CG GLN A 49 54.689 -72.097 -5.120 1.00 15.82 C ATOM 783 CD GLN A 49 54.866 -71.364 -6.447 1.00 20.21 C ATOM 784 OE1 GLN A 49 54.965 -71.999 -7.498 1.00 23.23 O ATOM 785 NE2 GLN A 49 54.911 -70.059 -6.465 1.00 20.67 N ATOM 786 H GLN A 49 54.529 -69.845 -1.771 1.00 0.00 H ATOM 787 HA GLN A 49 53.557 -72.388 -2.782 1.00 0.00 H ATOM 788 HB2 GLN A 49 54.198 -70.257 -4.103 1.00 0.00 H ATOM 789 HB3 GLN A 49 55.866 -70.781 -3.894 1.00 0.00 H ATOM 790 HG2 GLN A 49 55.437 -72.871 -5.034 1.00 0.00 H ATOM 791 HG3 GLN A 49 53.706 -72.543 -5.090 1.00 0.00 H ATOM 792 HE21 GLN A 49 54.830 -69.555 -5.629 1.00 0.00 H ATOM 793 HE22 GLN A 49 55.027 -69.585 -7.314 1.00 0.00 H ATOM 794 N LEU A 50 55.381 -73.968 -2.089 1.00 6.51 N ATOM 795 CA LEU A 50 56.408 -74.881 -1.576 1.00 7.41 C ATOM 796 C LEU A 50 57.420 -75.249 -2.665 1.00 8.27 C ATOM 797 O LEU A 50 57.048 -75.519 -3.807 1.00 8.34 O ATOM 798 CB LEU A 50 55.748 -76.151 -1.037 1.00 7.13 C ATOM 799 CG LEU A 50 54.645 -75.782 -0.041 1.00 7.53 C ATOM 800 CD1 LEU A 50 53.941 -77.060 0.427 1.00 8.14 C ATOM 801 CD2 LEU A 50 55.251 -75.048 1.166 1.00 9.11 C ATOM 802 H LEU A 50 54.535 -74.333 -2.422 1.00 0.00 H ATOM 803 HA LEU A 50 56.934 -74.402 -0.763 1.00 0.00 H ATOM 804 HB2 LEU A 50 55.324 -76.722 -1.851 1.00 0.00 H ATOM 805 HB3 LEU A 50 56.495 -76.748 -0.544 1.00 0.00 H ATOM 806 HG LEU A 50 53.933 -75.140 -0.539 1.00 0.00 H ATOM 807 HD11 LEU A 50 54.579 -77.590 1.119 1.00 0.00 H ATOM 808 HD12 LEU A 50 53.732 -77.691 -0.425 1.00 0.00 H ATOM 809 HD13 LEU A 50 53.015 -76.802 0.918 1.00 0.00 H ATOM 810 HD21 LEU A 50 56.208 -75.480 1.409 1.00 0.00 H ATOM 811 HD22 LEU A 50 54.595 -75.140 2.017 1.00 0.00 H ATOM 812 HD23 LEU A 50 55.379 -74.003 0.925 1.00 0.00 H ATOM 813 N GLU A 51 58.711 -75.239 -2.299 1.00 9.43 N ATOM 814 CA GLU A 51 59.780 -75.556 -3.261 1.00 11.90 C ATOM 815 C GLU A 51 60.141 -77.047 -3.254 1.00 11.49 C ATOM 816 O GLU A 51 60.015 -77.724 -2.237 1.00 9.88 O ATOM 817 CB GLU A 51 61.023 -74.716 -2.960 1.00 16.56 C ATOM 818 CG GLU A 51 60.745 -73.252 -3.309 1.00 26.06 C ATOM 819 CD GLU A 51 61.976 -72.400 -3.014 1.00 29.86 C ATOM 820 OE1 GLU A 51 62.894 -72.914 -2.397 1.00 32.13 O ATOM 821 OE2 GLU A 51 61.981 -71.245 -3.407 1.00 33.44 O ATOM 822 H GLU A 51 58.949 -74.996 -1.381 1.00 0.00 H ATOM 823 HA GLU A 51 59.423 -75.313 -4.251 1.00 0.00 H ATOM 824 HB2 GLU A 51 61.272 -74.808 -1.914 1.00 0.00 H ATOM 825 HB3 GLU A 51 61.847 -75.070 -3.562 1.00 0.00 H ATOM 826 HG2 GLU A 51 60.509 -73.189 -4.361 1.00 0.00 H ATOM 827 HG3 GLU A 51 59.906 -72.882 -2.739 1.00 0.00 H ATOM 828 N ASP A 52 60.564 -77.540 -4.427 1.00 12.71 N ATOM 829 CA ASP A 52 60.910 -78.960 -4.591 1.00 16.56 C ATOM 830 C ASP A 52 62.162 -79.384 -3.801 1.00 15.83 C ATOM 831 O ASP A 52 62.352 -80.574 -3.548 1.00 17.21 O ATOM 832 CB ASP A 52 61.119 -79.266 -6.077 1.00 21.05 C ATOM 833 CG ASP A 52 59.789 -79.208 -6.817 1.00 25.12 C ATOM 834 OD1 ASP A 52 59.386 -78.119 -7.189 1.00 28.37 O ATOM 835 OD2 ASP A 52 59.203 -80.259 -7.014 1.00 25.82 O ATOM 836 H ASP A 52 60.625 -76.955 -5.202 1.00 0.00 H ATOM 837 HA ASP A 52 60.098 -79.559 -4.236 1.00 0.00 H ATOM 838 HB2 ASP A 52 61.799 -78.550 -6.505 1.00 0.00 H ATOM 839 HB3 ASP A 52 61.527 -80.253 -6.180 1.00 0.00 H ATOM 840 N GLY A 53 63.021 -78.439 -3.428 1.00 15.00 N ATOM 841 CA GLY A 53 64.252 -78.777 -2.688 1.00 11.77 C ATOM 842 C GLY A 53 64.086 -78.693 -1.162 1.00 11.10 C ATOM 843 O GLY A 53 65.050 -78.912 -0.428 1.00 11.25 O ATOM 844 H GLY A 53 62.840 -77.504 -3.662 1.00 0.00 H ATOM 845 HA2 GLY A 53 64.555 -79.783 -2.945 1.00 0.00 H ATOM 846 HA3 GLY A 53 65.029 -78.093 -2.994 1.00 0.00 H ATOM 847 N ARG A 54 62.885 -78.390 -0.685 1.00 8.53 N ATOM 848 CA ARG A 54 62.644 -78.298 0.773 1.00 9.05 C ATOM 849 C ARG A 54 61.746 -79.448 1.268 1.00 8.96 C ATOM 850 O ARG A 54 61.127 -80.146 0.466 1.00 11.60 O ATOM 851 CB ARG A 54 61.971 -76.963 1.080 1.00 7.97 C ATOM 852 CG ARG A 54 62.863 -75.762 0.709 1.00 9.62 C ATOM 853 CD ARG A 54 64.234 -75.842 1.393 1.00 12.20 C ATOM 854 NE ARG A 54 64.893 -74.540 1.344 1.00 18.23 N ATOM 855 CZ ARG A 54 64.598 -73.584 2.219 1.00 22.08 C ATOM 856 NH1 ARG A 54 64.329 -73.894 3.458 1.00 23.38 N ATOM 857 NH2 ARG A 54 64.578 -72.336 1.840 1.00 25.50 N ATOM 858 H ARG A 54 62.140 -78.233 -1.309 1.00 0.00 H ATOM 859 HA ARG A 54 63.580 -78.356 1.303 1.00 0.00 H ATOM 860 HB2 ARG A 54 61.065 -76.904 0.501 1.00 0.00 H ATOM 861 HB3 ARG A 54 61.728 -76.917 2.131 1.00 0.00 H ATOM 862 HG2 ARG A 54 62.975 -75.689 -0.362 1.00 0.00 H ATOM 863 HG3 ARG A 54 62.365 -74.862 1.039 1.00 0.00 H ATOM 864 HD2 ARG A 54 64.100 -76.132 2.424 1.00 0.00 H ATOM 865 HD3 ARG A 54 64.855 -76.570 0.892 1.00 0.00 H ATOM 866 HE ARG A 54 65.566 -74.368 0.653 1.00 0.00 H ATOM 867 HH11 ARG A 54 64.344 -74.850 3.749 1.00 0.00 H ATOM 868 HH12 ARG A 54 64.108 -73.174 4.116 1.00 0.00 H ATOM 869 HH21 ARG A 54 64.785 -72.099 0.891 1.00 0.00 H ATOM 870 HH22 ARG A 54 64.357 -71.617 2.499 1.00 0.00 H ATOM 871 N THR A 55 61.683 -79.641 2.606 1.00 9.05 N ATOM 872 CA THR A 55 60.851 -80.708 3.206 1.00 9.03 C ATOM 873 C THR A 55 59.609 -80.150 3.903 1.00 8.15 C ATOM 874 O THR A 55 59.494 -78.951 4.153 1.00 5.91 O ATOM 875 CB THR A 55 61.617 -81.513 4.266 1.00 11.15 C ATOM 876 OG1 THR A 55 61.960 -80.670 5.354 1.00 11.95 O ATOM 877 CG2 THR A 55 62.887 -82.117 3.662 1.00 11.71 C ATOM 878 H THR A 55 62.197 -79.049 3.190 1.00 0.00 H ATOM 879 HA THR A 55 60.532 -81.387 2.441 1.00 0.00 H ATOM 880 HB THR A 55 60.983 -82.313 4.616 1.00 0.00 H ATOM 881 HG1 THR A 55 62.588 -80.016 5.036 1.00 0.00 H ATOM 882 HG21 THR A 55 63.220 -82.943 4.281 1.00 0.00 H ATOM 883 HG22 THR A 55 63.659 -81.365 3.617 1.00 0.00 H ATOM 884 HG23 THR A 55 62.678 -82.479 2.665 1.00 0.00 H ATOM 885 N LEU A 56 58.696 -81.071 4.231 1.00 6.91 N ATOM 886 CA LEU A 56 57.454 -80.714 4.930 1.00 8.29 C ATOM 887 C LEU A 56 57.752 -80.067 6.281 1.00 8.05 C ATOM 888 O LEU A 56 57.088 -79.102 6.662 1.00 10.17 O ATOM 889 CB LEU A 56 56.591 -81.961 5.180 1.00 6.60 C ATOM 890 CG LEU A 56 56.181 -82.626 3.863 1.00 7.73 C ATOM 891 CD1 LEU A 56 55.505 -83.963 4.179 1.00 9.85 C ATOM 892 CD2 LEU A 56 55.191 -81.736 3.099 1.00 8.64 C ATOM 893 H LEU A 56 58.864 -82.010 3.986 1.00 0.00 H ATOM 894 HA LEU A 56 56.888 -80.010 4.351 1.00 0.00 H ATOM 895 HB2 LEU A 56 57.158 -82.669 5.767 1.00 0.00 H ATOM 896 HB3 LEU A 56 55.704 -81.674 5.726 1.00 0.00 H ATOM 897 HG LEU A 56 57.063 -82.812 3.268 1.00 0.00 H ATOM 898 HD11 LEU A 56 54.737 -83.811 4.923 1.00 0.00 H ATOM 899 HD12 LEU A 56 56.241 -84.658 4.558 1.00 0.00 H ATOM 900 HD13 LEU A 56 55.061 -84.364 3.280 1.00 0.00 H ATOM 901 HD21 LEU A 56 54.702 -82.317 2.332 1.00 0.00 H ATOM 902 HD22 LEU A 56 55.713 -80.916 2.644 1.00 0.00 H ATOM 903 HD23 LEU A 56 54.449 -81.354 3.783 1.00 0.00 H ATOM 904 N SER A 57 58.727 -80.599 7.025 1.00 8.92 N ATOM 905 CA SER A 57 59.030 -80.034 8.338 1.00 9.00 C ATOM 906 C SER A 57 59.466 -78.573 8.242 1.00 9.44 C ATOM 907 O SER A 57 59.212 -77.786 9.155 1.00 10.91 O ATOM 908 CB SER A 57 60.089 -80.856 9.073 1.00 10.32 C ATOM 909 OG SER A 57 60.466 -80.177 10.263 1.00 13.59 O ATOM 910 H SER A 57 59.217 -81.380 6.715 1.00 0.00 H ATOM 911 HA SER A 57 58.117 -80.052 8.913 1.00 0.00 H ATOM 912 HB2 SER A 57 59.688 -81.821 9.332 1.00 0.00 H ATOM 913 HB3 SER A 57 60.947 -80.978 8.426 1.00 0.00 H ATOM 914 HG SER A 57 61.066 -79.467 10.023 1.00 0.00 H ATOM 915 N ASP A 58 60.115 -78.209 7.150 1.00 9.11 N ATOM 916 CA ASP A 58 60.564 -76.829 6.981 1.00 7.91 C ATOM 917 C ASP A 58 59.380 -75.862 6.965 1.00 9.12 C ATOM 918 O ASP A 58 59.518 -74.703 7.354 1.00 8.61 O ATOM 919 CB ASP A 58 61.367 -76.683 5.686 1.00 8.41 C ATOM 920 CG ASP A 58 62.731 -77.348 5.833 1.00 11.50 C ATOM 921 OD1 ASP A 58 63.653 -76.673 6.261 1.00 11.70 O ATOM 922 OD2 ASP A 58 62.835 -78.518 5.517 1.00 10.05 O ATOM 923 H ASP A 58 60.300 -78.873 6.448 1.00 0.00 H ATOM 924 HA ASP A 58 61.205 -76.573 7.812 1.00 0.00 H ATOM 925 HB2 ASP A 58 60.828 -77.142 4.869 1.00 0.00 H ATOM 926 HB3 ASP A 58 61.506 -75.638 5.453 1.00 0.00 H ATOM 927 N TYR A 59 58.215 -76.336 6.509 1.00 7.97 N ATOM 928 CA TYR A 59 57.018 -75.485 6.447 1.00 8.45 C ATOM 929 C TYR A 59 56.095 -75.723 7.639 1.00 10.98 C ATOM 930 O TYR A 59 54.945 -75.282 7.639 1.00 12.95 O ATOM 931 CB TYR A 59 56.229 -75.741 5.165 1.00 7.94 C ATOM 932 CG TYR A 59 57.023 -75.250 3.989 1.00 6.91 C ATOM 933 CD1 TYR A 59 56.897 -73.925 3.554 1.00 6.98 C ATOM 934 CD2 TYR A 59 57.895 -76.121 3.337 1.00 4.59 C ATOM 935 CE1 TYR A 59 57.647 -73.476 2.462 1.00 6.52 C ATOM 936 CE2 TYR A 59 58.643 -75.674 2.251 1.00 5.39 C ATOM 937 CZ TYR A 59 58.522 -74.352 1.809 1.00 6.76 C ATOM 938 OH TYR A 59 59.266 -73.913 0.733 1.00 7.63 O ATOM 939 H TYR A 59 58.154 -77.271 6.218 1.00 0.00 H ATOM 940 HA TYR A 59 57.323 -74.448 6.475 1.00 0.00 H ATOM 941 HB2 TYR A 59 56.048 -76.801 5.049 1.00 0.00 H ATOM 942 HB3 TYR A 59 55.287 -75.215 5.214 1.00 0.00 H ATOM 943 HD1 TYR A 59 56.220 -73.252 4.060 1.00 0.00 H ATOM 944 HD2 TYR A 59 57.990 -77.142 3.675 1.00 0.00 H ATOM 945 HE1 TYR A 59 57.552 -72.455 2.124 1.00 0.00 H ATOM 946 HE2 TYR A 59 59.307 -76.351 1.752 1.00 0.00 H ATOM 947 HH TYR A 59 59.950 -74.564 0.561 1.00 0.00 H ATOM 948 N ASN A 60 56.602 -76.415 8.659 1.00 12.38 N ATOM 949 CA ASN A 60 55.841 -76.713 9.867 1.00 13.94 C ATOM 950 C ASN A 60 54.472 -77.310 9.549 1.00 14.16 C ATOM 951 O ASN A 60 53.484 -77.006 10.216 1.00 14.26 O ATOM 952 CB ASN A 60 55.674 -75.452 10.715 1.00 19.23 C ATOM 953 CG ASN A 60 57.016 -75.054 11.321 1.00 22.65 C ATOM 954 OD1 ASN A 60 57.844 -75.916 11.617 1.00 25.45 O ATOM 955 ND2 ASN A 60 57.287 -73.792 11.511 1.00 24.09 N ATOM 956 H ASN A 60 57.520 -76.736 8.601 1.00 0.00 H ATOM 957 HA ASN A 60 56.401 -77.437 10.439 1.00 0.00 H ATOM 958 HB2 ASN A 60 55.307 -74.648 10.094 1.00 0.00 H ATOM 959 HB3 ASN A 60 54.967 -75.644 11.508 1.00 0.00 H ATOM 960 HD21 ASN A 60 56.630 -73.108 11.266 1.00 0.00 H ATOM 961 HD22 ASN A 60 58.148 -73.529 11.898 1.00 0.00 H ATOM 962 N ILE A 61 54.426 -78.188 8.550 1.00 11.08 N ATOM 963 CA ILE A 61 53.174 -78.848 8.187 1.00 11.78 C ATOM 964 C ILE A 61 52.967 -80.010 9.154 1.00 13.74 C ATOM 965 O ILE A 61 53.834 -80.873 9.293 1.00 14.60 O ATOM 966 CB ILE A 61 53.238 -79.295 6.718 1.00 11.80 C ATOM 967 CG1 ILE A 61 53.302 -78.048 5.838 1.00 11.56 C ATOM 968 CG2 ILE A 61 51.995 -80.105 6.342 1.00 13.29 C ATOM 969 CD1 ILE A 61 53.544 -78.440 4.380 1.00 11.42 C ATOM 970 H ILE A 61 55.252 -78.418 8.072 1.00 0.00 H ATOM 971 HA ILE A 61 52.358 -78.149 8.318 1.00 0.00 H ATOM 972 HB ILE A 61 54.123 -79.894 6.565 1.00 0.00 H ATOM 973 HG12 ILE A 61 52.368 -77.511 5.913 1.00 0.00 H ATOM 974 HG13 ILE A 61 54.106 -77.413 6.176 1.00 0.00 H ATOM 975 HG21 ILE A 61 52.102 -80.481 5.333 1.00 0.00 H ATOM 976 HG22 ILE A 61 51.129 -79.468 6.394 1.00 0.00 H ATOM 977 HG23 ILE A 61 51.875 -80.935 7.021 1.00 0.00 H ATOM 978 HD11 ILE A 61 54.440 -79.039 4.312 1.00 0.00 H ATOM 979 HD12 ILE A 61 53.661 -77.548 3.782 1.00 0.00 H ATOM 980 HD13 ILE A 61 52.701 -79.009 4.016 1.00 0.00 H ATOM 981 N GLN A 62 51.831 -79.999 9.866 1.00 13.97 N ATOM 982 CA GLN A 62 51.525 -81.021 10.875 1.00 15.52 C ATOM 983 C GLN A 62 50.445 -81.992 10.402 1.00 13.94 C ATOM 984 O GLN A 62 49.803 -81.785 9.371 1.00 12.15 O ATOM 985 CB GLN A 62 51.055 -80.320 12.153 1.00 19.53 C ATOM 986 CG GLN A 62 52.208 -79.516 12.760 1.00 26.38 C ATOM 987 CD GLN A 62 53.308 -80.457 13.239 1.00 30.61 C ATOM 988 OE1 GLN A 62 54.493 -80.166 13.071 1.00 33.23 O ATOM 989 NE2 GLN A 62 52.985 -81.575 13.830 1.00 32.71 N ATOM 990 H GLN A 62 51.197 -79.266 9.727 1.00 0.00 H ATOM 991 HA GLN A 62 52.423 -81.583 11.083 1.00 0.00 H ATOM 992 HB2 GLN A 62 50.236 -79.654 11.920 1.00 0.00 H ATOM 993 HB3 GLN A 62 50.720 -81.061 12.863 1.00 0.00 H ATOM 994 HG2 GLN A 62 52.605 -78.846 12.012 1.00 0.00 H ATOM 995 HG3 GLN A 62 51.841 -78.944 13.599 1.00 0.00 H ATOM 996 HE21 GLN A 62 52.041 -81.804 13.963 1.00 0.00 H ATOM 997 HE22 GLN A 62 53.686 -82.186 14.140 1.00 0.00 H ATOM 998 N LYS A 63 50.280 -83.070 11.169 1.00 11.73 N ATOM 999 CA LYS A 63 49.297 -84.081 10.800 1.00 11.97 C ATOM 1000 C LYS A 63 47.929 -83.462 10.529 1.00 10.41 C ATOM 1001 O LYS A 63 47.508 -82.519 11.199 1.00 9.59 O ATOM 1002 CB LYS A 63 49.146 -85.169 11.866 1.00 13.73 C ATOM 1003 CG LYS A 63 48.697 -84.529 13.182 1.00 16.98 C ATOM 1004 CD LYS A 63 48.785 -85.562 14.308 1.00 20.19 C ATOM 1005 CE LYS A 63 48.210 -84.966 15.594 1.00 23.42 C ATOM 1006 NZ LYS A 63 48.270 -85.983 16.682 1.00 25.97 N ATOM 1007 H LYS A 63 50.848 -83.193 11.956 1.00 0.00 H ATOM 1008 HA LYS A 63 49.639 -84.565 9.896 1.00 0.00 H ATOM 1009 HB2 LYS A 63 48.406 -85.886 11.543 1.00 0.00 H ATOM 1010 HB3 LYS A 63 50.092 -85.667 12.017 1.00 0.00 H ATOM 1011 HG2 LYS A 63 49.338 -83.690 13.411 1.00 0.00 H ATOM 1012 HG3 LYS A 63 47.677 -84.189 13.088 1.00 0.00 H ATOM 1013 HD2 LYS A 63 48.220 -86.442 14.034 1.00 0.00 H ATOM 1014 HD3 LYS A 63 49.817 -85.832 14.469 1.00 0.00 H ATOM 1015 HE2 LYS A 63 48.788 -84.100 15.880 1.00 0.00 H ATOM 1016 HE3 LYS A 63 47.183 -84.675 15.430 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 47.611 -85.719 17.441 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 49.238 -86.027 17.061 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 48.003 -86.913 16.303 1.00 0.00 H ATOM 1020 N GLU A 64 47.261 -84.001 9.514 1.00 10.04 N ATOM 1021 CA GLU A 64 45.946 -83.528 9.086 1.00 10.94 C ATOM 1022 C GLU A 64 45.989 -82.123 8.499 1.00 9.74 C ATOM 1023 O GLU A 64 44.960 -81.452 8.424 1.00 9.42 O ATOM 1024 CB GLU A 64 44.879 -83.564 10.182 1.00 18.31 C ATOM 1025 CG GLU A 64 44.629 -85.014 10.602 1.00 24.16 C ATOM 1026 CD GLU A 64 43.403 -85.080 11.507 1.00 29.00 C ATOM 1027 OE1 GLU A 64 42.932 -84.029 11.911 1.00 31.72 O ATOM 1028 OE2 GLU A 64 42.954 -86.180 11.783 1.00 32.61 O ATOM 1029 H GLU A 64 47.677 -84.740 9.020 1.00 0.00 H ATOM 1030 HA GLU A 64 45.612 -84.143 8.266 1.00 0.00 H ATOM 1031 HB2 GLU A 64 45.218 -82.988 11.029 1.00 0.00 H ATOM 1032 HB3 GLU A 64 43.957 -83.139 9.814 1.00 0.00 H ATOM 1033 HG2 GLU A 64 44.458 -85.605 9.716 1.00 0.00 H ATOM 1034 HG3 GLU A 64 45.482 -85.392 11.148 1.00 0.00 H ATOM 1035 N SER A 65 47.147 -81.703 8.013 1.00 6.85 N ATOM 1036 CA SER A 65 47.270 -80.410 7.356 1.00 6.90 C ATOM 1037 C SER A 65 46.700 -80.539 5.952 1.00 4.72 C ATOM 1038 O SER A 65 46.774 -81.605 5.341 1.00 3.91 O ATOM 1039 CB SER A 65 48.734 -79.992 7.291 1.00 7.28 C ATOM 1040 OG SER A 65 49.181 -79.621 8.588 1.00 10.56 O ATOM 1041 H SER A 65 47.925 -82.294 8.078 1.00 0.00 H ATOM 1042 HA SER A 65 46.705 -79.659 7.890 1.00 0.00 H ATOM 1043 HB2 SER A 65 49.324 -80.823 6.941 1.00 0.00 H ATOM 1044 HB3 SER A 65 48.836 -79.167 6.602 1.00 0.00 H ATOM 1045 HG SER A 65 48.630 -80.072 9.232 1.00 0.00 H ATOM 1046 N THR A 66 46.138 -79.442 5.430 1.00 4.48 N ATOM 1047 CA THR A 66 45.567 -79.434 4.083 1.00 3.80 C ATOM 1048 C THR A 66 46.390 -78.513 3.182 1.00 4.60 C ATOM 1049 O THR A 66 46.539 -77.323 3.458 1.00 5.33 O ATOM 1050 CB THR A 66 44.118 -78.937 4.120 1.00 2.85 C ATOM 1051 OG1 THR A 66 43.346 -79.797 4.946 1.00 2.15 O ATOM 1052 CG2 THR A 66 43.537 -78.934 2.704 1.00 3.40 C ATOM 1053 H THR A 66 46.115 -78.618 5.954 1.00 0.00 H ATOM 1054 HA THR A 66 45.583 -80.436 3.670 1.00 0.00 H ATOM 1055 HB THR A 66 44.094 -77.934 4.516 1.00 0.00 H ATOM 1056 HG1 THR A 66 43.658 -79.700 5.849 1.00 0.00 H ATOM 1057 HG21 THR A 66 43.735 -79.884 2.231 1.00 0.00 H ATOM 1058 HG22 THR A 66 43.995 -78.143 2.128 1.00 0.00 H ATOM 1059 HG23 THR A 66 42.469 -78.772 2.752 1.00 0.00 H ATOM 1060 N LEU A 67 46.879 -79.073 2.078 1.00 4.17 N ATOM 1061 CA LEU A 67 47.641 -78.307 1.093 1.00 3.85 C ATOM 1062 C LEU A 67 46.729 -78.050 -0.092 1.00 3.80 C ATOM 1063 O LEU A 67 45.745 -78.762 -0.302 1.00 5.54 O ATOM 1064 CB LEU A 67 48.862 -79.088 0.600 1.00 7.18 C ATOM 1065 CG LEU A 67 49.737 -79.558 1.779 1.00 9.67 C ATOM 1066 CD1 LEU A 67 49.261 -80.915 2.316 1.00 8.12 C ATOM 1067 CD2 LEU A 67 51.192 -79.694 1.316 1.00 11.66 C ATOM 1068 H LEU A 67 46.685 -80.014 1.897 1.00 0.00 H ATOM 1069 HA LEU A 67 47.959 -77.366 1.519 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.527 -79.938 0.029 1.00 0.00 H ATOM 1071 HB3 LEU A 67 49.444 -78.442 -0.044 1.00 0.00 H ATOM 1072 HG LEU A 67 49.697 -78.851 2.589 1.00 0.00 H ATOM 1073 HD11 LEU A 67 48.332 -80.787 2.849 1.00 0.00 H ATOM 1074 HD12 LEU A 67 50.005 -81.314 2.989 1.00 0.00 H ATOM 1075 HD13 LEU A 67 49.115 -81.602 1.497 1.00 0.00 H ATOM 1076 HD21 LEU A 67 51.229 -80.278 0.409 1.00 0.00 H ATOM 1077 HD22 LEU A 67 51.770 -80.185 2.085 1.00 0.00 H ATOM 1078 HD23 LEU A 67 51.602 -78.711 1.130 1.00 0.00 H ATOM 1079 N HIS A 68 47.072 -77.029 -0.879 1.00 2.94 N ATOM 1080 CA HIS A 68 46.300 -76.669 -2.065 1.00 4.17 C ATOM 1081 C HIS A 68 47.148 -76.910 -3.307 1.00 5.32 C ATOM 1082 O HIS A 68 48.310 -76.510 -3.360 1.00 7.70 O ATOM 1083 CB HIS A 68 45.913 -75.192 -1.988 1.00 5.57 C ATOM 1084 CG HIS A 68 44.945 -74.986 -0.857 1.00 9.95 C ATOM 1085 ND1 HIS A 68 45.372 -74.711 0.433 1.00 13.74 N ATOM 1086 CD2 HIS A 68 43.573 -75.012 -0.800 1.00 12.79 C ATOM 1087 CE1 HIS A 68 44.279 -74.584 1.204 1.00 14.75 C ATOM 1088 NE2 HIS A 68 43.154 -74.758 0.503 1.00 16.30 N ATOM 1089 H HIS A 68 47.869 -76.506 -0.665 1.00 0.00 H ATOM 1090 HA HIS A 68 45.406 -77.275 -2.118 1.00 0.00 H ATOM 1091 HB2 HIS A 68 46.801 -74.602 -1.808 1.00 0.00 H ATOM 1092 HB3 HIS A 68 45.465 -74.883 -2.919 1.00 0.00 H ATOM 1093 HD1 HIS A 68 46.302 -74.626 0.729 1.00 0.00 H ATOM 1094 HD2 HIS A 68 42.919 -75.198 -1.639 1.00 0.00 H ATOM 1095 HE1 HIS A 68 44.308 -74.369 2.262 1.00 0.00 H ATOM 1096 N LEU A 69 46.563 -77.563 -4.309 1.00 5.29 N ATOM 1097 CA LEU A 69 47.274 -77.853 -5.556 1.00 3.97 C ATOM 1098 C LEU A 69 46.746 -76.955 -6.670 1.00 5.07 C ATOM 1099 O LEU A 69 45.536 -76.796 -6.833 1.00 4.34 O ATOM 1100 CB LEU A 69 47.074 -79.330 -5.944 1.00 6.08 C ATOM 1101 CG LEU A 69 47.604 -79.635 -7.351 1.00 7.37 C ATOM 1102 CD1 LEU A 69 49.096 -79.316 -7.455 1.00 6.87 C ATOM 1103 CD2 LEU A 69 47.397 -81.122 -7.647 1.00 9.96 C ATOM 1104 H LEU A 69 45.635 -77.857 -4.210 1.00 0.00 H ATOM 1105 HA LEU A 69 48.329 -77.660 -5.428 1.00 0.00 H ATOM 1106 HB2 LEU A 69 47.578 -79.951 -5.221 1.00 0.00 H ATOM 1107 HB3 LEU A 69 46.018 -79.562 -5.912 1.00 0.00 H ATOM 1108 HG LEU A 69 47.061 -79.057 -8.075 1.00 0.00 H ATOM 1109 HD11 LEU A 69 49.244 -78.248 -7.439 1.00 0.00 H ATOM 1110 HD12 LEU A 69 49.476 -79.713 -8.380 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.620 -79.769 -6.630 1.00 0.00 H ATOM 1112 HD21 LEU A 69 47.841 -81.711 -6.858 1.00 0.00 H ATOM 1113 HD22 LEU A 69 47.863 -81.370 -8.588 1.00 0.00 H ATOM 1114 HD23 LEU A 69 46.339 -81.333 -7.702 1.00 0.00 H ATOM 1115 N VAL A 70 47.674 -76.382 -7.455 1.00 4.29 N ATOM 1116 CA VAL A 70 47.363 -75.509 -8.584 1.00 6.26 C ATOM 1117 C VAL A 70 47.941 -76.156 -9.835 1.00 9.22 C ATOM 1118 O VAL A 70 49.027 -76.733 -9.814 1.00 9.36 O ATOM 1119 CB VAL A 70 47.974 -74.126 -8.322 1.00 8.69 C ATOM 1120 CG1 VAL A 70 48.248 -73.368 -9.630 1.00 9.76 C ATOM 1121 CG2 VAL A 70 47.026 -73.298 -7.464 1.00 8.54 C ATOM 1122 H VAL A 70 48.613 -76.558 -7.277 1.00 0.00 H ATOM 1123 HA VAL A 70 46.298 -75.435 -8.700 1.00 0.00 H ATOM 1124 HB VAL A 70 48.878 -74.270 -7.771 1.00 0.00 H ATOM 1125 HG11 VAL A 70 48.513 -72.346 -9.402 1.00 0.00 H ATOM 1126 HG12 VAL A 70 47.360 -73.380 -10.245 1.00 0.00 H ATOM 1127 HG13 VAL A 70 49.059 -73.838 -10.163 1.00 0.00 H ATOM 1128 HG21 VAL A 70 47.453 -72.317 -7.313 1.00 0.00 H ATOM 1129 HG22 VAL A 70 46.896 -73.784 -6.509 1.00 0.00 H ATOM 1130 HG23 VAL A 70 46.074 -73.207 -7.960 1.00 0.00 H ATOM 1131 N LEU A 71 47.178 -76.076 -10.910 1.00 12.71 N ATOM 1132 CA LEU A 71 47.566 -76.677 -12.187 1.00 16.06 C ATOM 1133 C LEU A 71 48.039 -75.624 -13.179 1.00 18.09 C ATOM 1134 O LEU A 71 47.524 -74.506 -13.216 1.00 19.26 O ATOM 1135 CB LEU A 71 46.371 -77.423 -12.784 1.00 17.10 C ATOM 1136 CG LEU A 71 45.816 -78.426 -11.765 1.00 19.37 C ATOM 1137 CD1 LEU A 71 44.622 -79.161 -12.382 1.00 17.51 C ATOM 1138 CD2 LEU A 71 46.903 -79.444 -11.379 1.00 19.57 C ATOM 1139 H LEU A 71 46.321 -75.615 -10.836 1.00 0.00 H ATOM 1140 HA LEU A 71 48.368 -77.383 -12.028 1.00 0.00 H ATOM 1141 HB2 LEU A 71 45.600 -76.713 -13.046 1.00 0.00 H ATOM 1142 HB3 LEU A 71 46.686 -77.953 -13.671 1.00 0.00 H ATOM 1143 HG LEU A 71 45.490 -77.894 -10.882 1.00 0.00 H ATOM 1144 HD11 LEU A 71 44.959 -79.757 -13.217 1.00 0.00 H ATOM 1145 HD12 LEU A 71 43.893 -78.441 -12.724 1.00 0.00 H ATOM 1146 HD13 LEU A 71 44.172 -79.804 -11.640 1.00 0.00 H ATOM 1147 HD21 LEU A 71 46.442 -80.344 -10.996 1.00 0.00 H ATOM 1148 HD22 LEU A 71 47.539 -79.020 -10.616 1.00 0.00 H ATOM 1149 HD23 LEU A 71 47.498 -79.689 -12.248 1.00 0.00 H ATOM 1150 N ARG A 72 49.020 -76.007 -13.994 1.00 21.47 N ATOM 1151 CA ARG A 72 49.578 -75.122 -15.016 1.00 25.83 C ATOM 1152 C ARG A 72 49.387 -75.741 -16.396 1.00 27.74 C ATOM 1153 O ARG A 72 49.550 -76.948 -16.566 1.00 30.65 O ATOM 1154 CB ARG A 72 51.065 -74.919 -14.763 1.00 28.49 C ATOM 1155 CG ARG A 72 51.246 -74.073 -13.509 1.00 31.79 C ATOM 1156 CD ARG A 72 52.731 -73.887 -13.244 1.00 34.05 C ATOM 1157 NE ARG A 72 53.372 -73.216 -14.368 1.00 35.08 N ATOM 1158 CZ ARG A 72 54.613 -72.750 -14.271 1.00 34.67 C ATOM 1159 NH1 ARG A 72 55.623 -73.576 -14.300 1.00 34.97 N ATOM 1160 NH2 ARG A 72 54.821 -71.468 -14.143 1.00 35.02 N ATOM 1161 H ARG A 72 49.373 -76.917 -13.913 1.00 0.00 H ATOM 1162 HA ARG A 72 49.089 -74.160 -14.975 1.00 0.00 H ATOM 1163 HB2 ARG A 72 51.543 -75.879 -14.624 1.00 0.00 H ATOM 1164 HB3 ARG A 72 51.510 -74.412 -15.606 1.00 0.00 H ATOM 1165 HG2 ARG A 72 50.781 -73.108 -13.655 1.00 0.00 H ATOM 1166 HG3 ARG A 72 50.790 -74.571 -12.667 1.00 0.00 H ATOM 1167 HD2 ARG A 72 52.858 -73.294 -12.357 1.00 0.00 H ATOM 1168 HD3 ARG A 72 53.183 -74.854 -13.097 1.00 0.00 H ATOM 1169 HE ARG A 72 52.881 -73.109 -15.210 1.00 0.00 H ATOM 1170 HH11 ARG A 72 55.462 -74.559 -14.395 1.00 0.00 H ATOM 1171 HH12 ARG A 72 56.557 -73.227 -14.225 1.00 0.00 H ATOM 1172 HH21 ARG A 72 54.047 -70.836 -14.119 1.00 0.00 H ATOM 1173 HH22 ARG A 72 55.755 -71.118 -14.071 1.00 0.00 H ATOM 1174 N LEU A 73 49.045 -74.914 -17.381 0.45 28.93 N ATOM 1175 CA LEU A 73 48.841 -75.396 -18.752 0.45 30.76 C ATOM 1176 C LEU A 73 49.759 -74.644 -19.711 0.45 32.18 C ATOM 1177 O LEU A 73 49.800 -73.414 -19.708 0.45 32.31 O ATOM 1178 CB LEU A 73 47.382 -75.169 -19.166 0.45 30.53 C ATOM 1179 CG LEU A 73 46.439 -75.974 -18.257 0.45 30.16 C ATOM 1180 CD1 LEU A 73 45.010 -75.451 -18.426 0.45 29.57 C ATOM 1181 CD2 LEU A 73 46.470 -77.465 -18.632 0.45 29.11 C ATOM 1182 H LEU A 73 48.930 -73.960 -17.186 1.00 0.00 H ATOM 1183 HA LEU A 73 49.068 -76.452 -18.811 1.00 0.00 H ATOM 1184 HB2 LEU A 73 47.150 -74.117 -19.080 1.00 0.00 H ATOM 1185 HB3 LEU A 73 47.248 -75.479 -20.191 1.00 0.00 H ATOM 1186 HG LEU A 73 46.745 -75.853 -17.227 1.00 0.00 H ATOM 1187 HD11 LEU A 73 44.726 -75.507 -19.466 1.00 0.00 H ATOM 1188 HD12 LEU A 73 44.962 -74.424 -18.095 1.00 0.00 H ATOM 1189 HD13 LEU A 73 44.335 -76.052 -17.835 1.00 0.00 H ATOM 1190 HD21 LEU A 73 46.420 -77.574 -19.705 1.00 0.00 H ATOM 1191 HD22 LEU A 73 45.623 -77.965 -18.184 1.00 0.00 H ATOM 1192 HD23 LEU A 73 47.380 -77.914 -18.266 1.00 0.00 H ATOM 1193 N ARG A 74 50.492 -75.388 -20.534 0.45 33.82 N ATOM 1194 CA ARG A 74 51.402 -74.774 -21.495 0.45 35.33 C ATOM 1195 C ARG A 74 50.637 -74.264 -22.710 0.45 36.22 C ATOM 1196 O ARG A 74 51.053 -73.309 -23.366 0.45 36.70 O ATOM 1197 CB ARG A 74 52.469 -75.784 -21.927 0.45 36.91 C ATOM 1198 CG ARG A 74 51.814 -76.944 -22.680 0.45 38.62 C ATOM 1199 CD ARG A 74 52.865 -78.015 -22.978 0.45 39.75 C ATOM 1200 NE ARG A 74 53.916 -77.467 -23.828 0.45 41.13 N ATOM 1201 CZ ARG A 74 54.911 -78.229 -24.268 0.45 41.91 C ATOM 1202 NH1 ARG A 74 55.833 -78.640 -23.441 0.45 41.93 N ATOM 1203 NH2 ARG A 74 54.965 -78.567 -25.527 0.45 42.75 N ATOM 1204 H ARG A 74 50.419 -76.365 -20.495 1.00 0.00 H ATOM 1205 HA ARG A 74 51.889 -73.938 -21.023 1.00 0.00 H ATOM 1206 HB2 ARG A 74 53.185 -75.295 -22.572 1.00 0.00 H ATOM 1207 HB3 ARG A 74 52.976 -76.166 -21.053 1.00 0.00 H ATOM 1208 HG2 ARG A 74 51.027 -77.369 -22.074 1.00 0.00 H ATOM 1209 HG3 ARG A 74 51.400 -76.584 -23.608 1.00 0.00 H ATOM 1210 HD2 ARG A 74 53.300 -78.357 -22.051 1.00 0.00 H ATOM 1211 HD3 ARG A 74 52.394 -78.848 -23.479 1.00 0.00 H ATOM 1212 HE ARG A 74 53.887 -76.520 -24.079 1.00 0.00 H ATOM 1213 HH11 ARG A 74 55.790 -78.383 -22.475 1.00 0.00 H ATOM 1214 HH12 ARG A 74 56.583 -79.213 -23.772 1.00 0.00 H ATOM 1215 HH21 ARG A 74 54.256 -78.253 -26.160 1.00 0.00 H ATOM 1216 HH22 ARG A 74 55.715 -79.138 -25.860 1.00 0.00 H ATOM 1217 N GLY A 75 49.516 -74.909 -22.999 0.25 36.31 N ATOM 1218 CA GLY A 75 48.687 -74.518 -24.134 0.25 36.07 C ATOM 1219 C GLY A 75 49.251 -75.067 -25.440 0.25 36.16 C ATOM 1220 O GLY A 75 50.058 -75.996 -25.438 0.25 36.26 O ATOM 1221 H GLY A 75 49.239 -75.658 -22.434 1.00 0.00 H ATOM 1222 HA2 GLY A 75 47.686 -74.901 -23.991 1.00 0.00 H ATOM 1223 HA3 GLY A 75 48.649 -73.441 -24.193 1.00 0.00 H ATOM 1224 N GLY A 76 48.820 -74.486 -26.555 0.25 36.05 N ATOM 1225 CA GLY A 76 49.289 -74.924 -27.864 0.25 36.19 C ATOM 1226 C GLY A 76 50.810 -74.851 -27.950 0.25 36.20 C ATOM 1227 O GLY A 76 51.367 -73.894 -27.439 1.00 0.00 O ATOM 1228 OXT GLY A 76 51.394 -75.754 -28.526 1.00 0.00 O ATOM 1229 H GLY A 76 48.176 -73.749 -26.496 1.00 0.00 H ATOM 1230 HA2 GLY A 76 48.971 -75.944 -28.031 1.00 0.00 H ATOM 1231 HA3 GLY A 76 48.862 -74.289 -28.625 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MODEL 4 ATOM 1 N MSE A 1 52.843 -89.493 8.945 1.00 9.67 N ATOM 2 CA MSE A 1 51.702 -88.594 9.278 1.00 10.38 C ATOM 3 C MSE A 1 50.840 -88.389 8.038 1.00 9.62 C ATOM 4 O MSE A 1 51.323 -88.488 6.911 1.00 9.62 O ATOM 5 CB MSE A 1 52.242 -87.249 9.774 1.00 13.77 C ATOM 6 CG MSE A 1 53.169 -86.641 8.722 1.00 16.29 C ATOM 7 SD MSE A 1 54.026 -85.211 9.437 1.00 17.17 S ATOM 8 CE MSE A 1 53.884 -84.095 8.019 1.00 16.11 C ATOM 9 H1 MSE A 1 52.860 -89.666 7.920 1.00 0.00 H ATOM 10 H2 MSE A 1 52.730 -90.397 9.449 1.00 0.00 H ATOM 11 H3 MSE A 1 53.735 -89.044 9.233 1.00 0.00 H ATOM 12 HA MSE A 1 51.106 -89.049 10.055 1.00 0.00 H ATOM 13 HB2 MSE A 1 51.415 -86.577 9.954 1.00 0.00 H ATOM 14 HB3 MSE A 1 52.789 -87.397 10.689 1.00 0.00 H ATOM 15 HG2 MSE A 1 53.894 -87.379 8.412 1.00 0.00 H ATOM 16 HG3 MSE A 1 52.587 -86.326 7.868 1.00 0.00 H ATOM 17 HE1 MSE A 1 54.122 -84.634 7.112 1.00 0.00 H ATOM 18 HE2 MSE A 1 54.570 -83.272 8.137 1.00 0.00 H ATOM 19 HE3 MSE A 1 52.874 -83.713 7.963 1.00 0.00 H ATOM 20 N GLN A 2 49.558 -88.108 8.255 1.00 9.27 N ATOM 21 CA GLN A 2 48.622 -87.893 7.152 1.00 9.07 C ATOM 22 C GLN A 2 48.443 -86.406 6.891 1.00 8.72 C ATOM 23 O GLN A 2 48.345 -85.597 7.819 1.00 8.22 O ATOM 24 CB GLN A 2 47.263 -88.502 7.504 1.00 14.46 C ATOM 25 CG GLN A 2 47.362 -90.027 7.496 1.00 17.01 C ATOM 26 CD GLN A 2 46.075 -90.633 8.047 1.00 20.10 C ATOM 27 OE1 GLN A 2 45.378 -89.997 8.837 1.00 21.89 O ATOM 28 NE2 GLN A 2 45.715 -91.829 7.672 1.00 19.49 N ATOM 29 H GLN A 2 49.237 -88.056 9.179 1.00 0.00 H ATOM 30 HA GLN A 2 48.999 -88.381 6.264 1.00 0.00 H ATOM 31 HB2 GLN A 2 46.963 -88.166 8.486 1.00 0.00 H ATOM 32 HB3 GLN A 2 46.529 -88.187 6.777 1.00 0.00 H ATOM 33 HG2 GLN A 2 47.512 -90.368 6.482 1.00 0.00 H ATOM 34 HG3 GLN A 2 48.195 -90.337 8.108 1.00 0.00 H ATOM 35 HE21 GLN A 2 46.269 -92.333 7.040 1.00 0.00 H ATOM 36 HE22 GLN A 2 44.889 -92.224 8.023 1.00 0.00 H ATOM 37 N ILE A 3 48.361 -86.063 5.601 1.00 5.87 N ATOM 38 CA ILE A 3 48.148 -84.687 5.169 1.00 5.07 C ATOM 39 C ILE A 3 47.000 -84.658 4.162 1.00 4.01 C ATOM 40 O ILE A 3 46.574 -85.704 3.665 1.00 4.61 O ATOM 41 CB ILE A 3 49.429 -84.082 4.578 1.00 6.55 C ATOM 42 CG1 ILE A 3 49.853 -84.804 3.291 1.00 4.72 C ATOM 43 CG2 ILE A 3 50.560 -84.194 5.606 1.00 5.58 C ATOM 44 CD1 ILE A 3 50.896 -83.949 2.570 1.00 10.83 C ATOM 45 H ILE A 3 48.415 -86.760 4.917 1.00 0.00 H ATOM 46 HA ILE A 3 47.855 -84.086 6.021 1.00 0.00 H ATOM 47 HB ILE A 3 49.251 -83.037 4.367 1.00 0.00 H ATOM 48 HG12 ILE A 3 50.281 -85.765 3.540 1.00 0.00 H ATOM 49 HG13 ILE A 3 49.003 -84.945 2.643 1.00 0.00 H ATOM 50 HG21 ILE A 3 50.302 -83.628 6.490 1.00 0.00 H ATOM 51 HG22 ILE A 3 51.473 -83.804 5.182 1.00 0.00 H ATOM 52 HG23 ILE A 3 50.703 -85.232 5.875 1.00 0.00 H ATOM 53 HD11 ILE A 3 50.486 -82.966 2.382 1.00 0.00 H ATOM 54 HD12 ILE A 3 51.161 -84.414 1.633 1.00 0.00 H ATOM 55 HD13 ILE A 3 51.776 -83.856 3.190 1.00 0.00 H ATOM 56 N PHE A 4 46.498 -83.456 3.870 1.00 4.55 N ATOM 57 CA PHE A 4 45.386 -83.304 2.923 1.00 4.68 C ATOM 58 C PHE A 4 45.733 -82.309 1.821 1.00 5.30 C ATOM 59 O PHE A 4 46.300 -81.262 2.086 1.00 5.58 O ATOM 60 CB PHE A 4 44.153 -82.820 3.686 1.00 4.83 C ATOM 61 CG PHE A 4 43.739 -83.888 4.674 1.00 7.97 C ATOM 62 CD1 PHE A 4 44.518 -84.129 5.813 1.00 6.69 C ATOM 63 CD2 PHE A 4 42.584 -84.648 4.445 1.00 8.34 C ATOM 64 CE1 PHE A 4 44.143 -85.127 6.720 1.00 9.10 C ATOM 65 CE2 PHE A 4 42.208 -85.643 5.354 1.00 10.61 C ATOM 66 CZ PHE A 4 42.987 -85.883 6.491 1.00 8.90 C ATOM 67 H PHE A 4 46.888 -82.658 4.270 1.00 0.00 H ATOM 68 HA PHE A 4 45.160 -84.260 2.472 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.390 -81.908 4.213 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.348 -82.632 2.997 1.00 0.00 H ATOM 71 HD1 PHE A 4 45.408 -83.545 5.994 1.00 0.00 H ATOM 72 HD2 PHE A 4 41.982 -84.463 3.569 1.00 0.00 H ATOM 73 HE1 PHE A 4 44.746 -85.314 7.594 1.00 0.00 H ATOM 74 HE2 PHE A 4 41.316 -86.226 5.178 1.00 0.00 H ATOM 75 HZ PHE A 4 42.699 -86.652 7.192 1.00 0.00 H ATOM 76 N VAL A 5 45.355 -82.637 0.581 1.00 4.44 N ATOM 77 CA VAL A 5 45.600 -81.739 -0.558 1.00 3.87 C ATOM 78 C VAL A 5 44.267 -81.369 -1.200 1.00 4.93 C ATOM 79 O VAL A 5 43.500 -82.244 -1.598 1.00 6.84 O ATOM 80 CB VAL A 5 46.498 -82.409 -1.604 1.00 2.99 C ATOM 81 CG1 VAL A 5 46.794 -81.407 -2.728 1.00 5.28 C ATOM 82 CG2 VAL A 5 47.823 -82.828 -0.956 1.00 9.13 C ATOM 83 H VAL A 5 44.883 -83.480 0.428 1.00 0.00 H ATOM 84 HA VAL A 5 46.086 -80.838 -0.212 1.00 0.00 H ATOM 85 HB VAL A 5 45.998 -83.275 -2.011 1.00 0.00 H ATOM 86 HG11 VAL A 5 45.878 -81.163 -3.247 1.00 0.00 H ATOM 87 HG12 VAL A 5 47.495 -81.845 -3.424 1.00 0.00 H ATOM 88 HG13 VAL A 5 47.220 -80.508 -2.307 1.00 0.00 H ATOM 89 HG21 VAL A 5 48.442 -81.953 -0.796 1.00 0.00 H ATOM 90 HG22 VAL A 5 48.338 -83.519 -1.605 1.00 0.00 H ATOM 91 HG23 VAL A 5 47.625 -83.304 -0.007 1.00 0.00 H ATOM 92 N LYS A 6 44.001 -80.067 -1.328 1.00 6.04 N ATOM 93 CA LYS A 6 42.762 -79.600 -1.958 1.00 6.12 C ATOM 94 C LYS A 6 43.034 -79.181 -3.405 1.00 6.57 C ATOM 95 O LYS A 6 44.052 -78.557 -3.699 1.00 5.76 O ATOM 96 CB LYS A 6 42.167 -78.400 -1.184 1.00 7.45 C ATOM 97 CG LYS A 6 41.231 -78.885 -0.060 1.00 11.12 C ATOM 98 CD LYS A 6 40.401 -77.713 0.475 1.00 14.54 C ATOM 99 CE LYS A 6 41.299 -76.505 0.753 1.00 18.84 C ATOM 100 NZ LYS A 6 40.588 -75.557 1.658 1.00 20.55 N ATOM 101 H LYS A 6 44.657 -79.409 -1.017 1.00 0.00 H ATOM 102 HA LYS A 6 42.045 -80.406 -1.970 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.976 -77.832 -0.748 1.00 0.00 H ATOM 104 HB3 LYS A 6 41.617 -77.770 -1.870 1.00 0.00 H ATOM 105 HG2 LYS A 6 40.557 -79.633 -0.449 1.00 0.00 H ATOM 106 HG3 LYS A 6 41.809 -79.308 0.748 1.00 0.00 H ATOM 107 HD2 LYS A 6 39.653 -77.443 -0.255 1.00 0.00 H ATOM 108 HD3 LYS A 6 39.916 -78.013 1.392 1.00 0.00 H ATOM 109 HE2 LYS A 6 42.213 -76.834 1.223 1.00 0.00 H ATOM 110 HE3 LYS A 6 41.528 -76.009 -0.179 1.00 0.00 H ATOM 111 HZ1 LYS A 6 40.028 -74.890 1.091 1.00 0.00 H ATOM 112 HZ2 LYS A 6 41.285 -75.032 2.225 1.00 0.00 H ATOM 113 HZ3 LYS A 6 39.956 -76.089 2.289 1.00 0.00 H ATOM 114 N THR A 7 42.102 -79.518 -4.303 1.00 7.41 N ATOM 115 CA THR A 7 42.241 -79.159 -5.716 1.00 7.48 C ATOM 116 C THR A 7 41.357 -77.963 -6.060 1.00 8.75 C ATOM 117 O THR A 7 40.439 -77.599 -5.326 1.00 8.58 O ATOM 118 CB THR A 7 41.850 -80.333 -6.613 1.00 9.61 C ATOM 119 OG1 THR A 7 40.448 -80.543 -6.547 1.00 11.78 O ATOM 120 CG2 THR A 7 42.585 -81.606 -6.184 1.00 9.17 C ATOM 121 H THR A 7 41.308 -80.003 -4.006 1.00 0.00 H ATOM 122 HA THR A 7 43.275 -78.901 -5.910 1.00 0.00 H ATOM 123 HB THR A 7 42.137 -80.111 -7.630 1.00 0.00 H ATOM 124 HG1 THR A 7 40.053 -80.152 -7.330 1.00 0.00 H ATOM 125 HG21 THR A 7 42.112 -82.015 -5.304 1.00 0.00 H ATOM 126 HG22 THR A 7 43.615 -81.369 -5.963 1.00 0.00 H ATOM 127 HG23 THR A 7 42.546 -82.331 -6.984 1.00 0.00 H ATOM 128 N LEU A 8 41.665 -77.384 -7.197 1.00 9.84 N ATOM 129 CA LEU A 8 40.934 -76.235 -7.702 1.00 14.15 C ATOM 130 C LEU A 8 39.459 -76.578 -7.909 1.00 17.37 C ATOM 131 O LEU A 8 38.621 -75.681 -8.004 1.00 17.01 O ATOM 132 CB LEU A 8 41.532 -75.821 -9.060 1.00 16.63 C ATOM 133 CG LEU A 8 42.865 -75.001 -8.945 1.00 18.88 C ATOM 134 CD1 LEU A 8 43.469 -74.967 -7.524 1.00 19.31 C ATOM 135 CD2 LEU A 8 43.916 -75.576 -9.910 1.00 18.59 C ATOM 136 H LEU A 8 42.436 -77.728 -7.728 1.00 0.00 H ATOM 137 HA LEU A 8 41.001 -75.421 -7.008 1.00 0.00 H ATOM 138 HB2 LEU A 8 41.710 -76.721 -9.631 1.00 0.00 H ATOM 139 HB3 LEU A 8 40.796 -75.222 -9.586 1.00 0.00 H ATOM 140 HG LEU A 8 42.658 -73.996 -9.245 1.00 0.00 H ATOM 141 HD11 LEU A 8 43.465 -75.953 -7.097 1.00 0.00 H ATOM 142 HD12 LEU A 8 42.902 -74.294 -6.901 1.00 0.00 H ATOM 143 HD13 LEU A 8 44.485 -74.609 -7.579 1.00 0.00 H ATOM 144 HD21 LEU A 8 44.328 -76.484 -9.496 1.00 0.00 H ATOM 145 HD22 LEU A 8 44.706 -74.854 -10.054 1.00 0.00 H ATOM 146 HD23 LEU A 8 43.453 -75.792 -10.862 1.00 0.00 H ATOM 147 N THR A 9 39.142 -77.870 -8.015 1.00 18.33 N ATOM 148 CA THR A 9 37.756 -78.284 -8.253 1.00 19.24 C ATOM 149 C THR A 9 37.018 -78.611 -6.957 1.00 19.48 C ATOM 150 O THR A 9 35.861 -79.030 -6.979 1.00 23.14 O ATOM 151 CB THR A 9 37.707 -79.450 -9.241 1.00 18.97 C ATOM 152 OG1 THR A 9 38.286 -80.599 -8.636 1.00 20.24 O ATOM 153 CG2 THR A 9 38.496 -79.082 -10.500 1.00 19.70 C ATOM 154 H THR A 9 39.843 -78.549 -7.951 1.00 0.00 H ATOM 155 HA THR A 9 37.219 -77.447 -8.679 1.00 0.00 H ATOM 156 HB THR A 9 36.682 -79.661 -9.502 1.00 0.00 H ATOM 157 HG1 THR A 9 39.240 -80.524 -8.713 1.00 0.00 H ATOM 158 HG21 THR A 9 37.981 -78.294 -11.030 1.00 0.00 H ATOM 159 HG22 THR A 9 38.583 -79.949 -11.138 1.00 0.00 H ATOM 160 HG23 THR A 9 39.484 -78.740 -10.221 1.00 0.00 H ATOM 161 N GLY A 10 37.681 -78.367 -5.828 1.00 19.43 N ATOM 162 CA GLY A 10 37.065 -78.582 -4.520 1.00 18.74 C ATOM 163 C GLY A 10 37.218 -80.005 -3.992 1.00 17.62 C ATOM 164 O GLY A 10 36.547 -80.402 -3.040 1.00 19.74 O ATOM 165 H GLY A 10 38.587 -77.998 -5.873 1.00 0.00 H ATOM 166 HA2 GLY A 10 37.524 -77.908 -3.808 1.00 0.00 H ATOM 167 HA3 GLY A 10 36.012 -78.349 -4.588 1.00 0.00 H ATOM 168 N LYS A 11 38.112 -80.767 -4.618 1.00 13.56 N ATOM 169 CA LYS A 11 38.337 -82.148 -4.185 1.00 11.91 C ATOM 170 C LYS A 11 39.431 -82.195 -3.127 1.00 10.18 C ATOM 171 O LYS A 11 40.416 -81.473 -3.238 1.00 9.10 O ATOM 172 CB LYS A 11 38.781 -83.026 -5.357 1.00 13.43 C ATOM 173 CG LYS A 11 38.775 -84.497 -4.934 1.00 16.69 C ATOM 174 CD LYS A 11 39.220 -85.370 -6.109 1.00 17.92 C ATOM 175 CE LYS A 11 39.213 -86.840 -5.684 1.00 20.81 C ATOM 176 NZ LYS A 11 39.628 -87.693 -6.833 1.00 21.93 N ATOM 177 H LYS A 11 38.641 -80.403 -5.360 1.00 0.00 H ATOM 178 HA LYS A 11 37.412 -82.545 -3.789 1.00 0.00 H ATOM 179 HB2 LYS A 11 38.112 -82.880 -6.193 1.00 0.00 H ATOM 180 HB3 LYS A 11 39.779 -82.744 -5.657 1.00 0.00 H ATOM 181 HG2 LYS A 11 39.454 -84.635 -4.105 1.00 0.00 H ATOM 182 HG3 LYS A 11 37.778 -84.781 -4.634 1.00 0.00 H ATOM 183 HD2 LYS A 11 38.540 -85.230 -6.938 1.00 0.00 H ATOM 184 HD3 LYS A 11 40.218 -85.088 -6.410 1.00 0.00 H ATOM 185 HE2 LYS A 11 39.903 -86.981 -4.864 1.00 0.00 H ATOM 186 HE3 LYS A 11 38.219 -87.119 -5.369 1.00 0.00 H ATOM 187 HZ1 LYS A 11 40.192 -88.494 -6.485 1.00 0.00 H ATOM 188 HZ2 LYS A 11 40.198 -87.128 -7.496 1.00 0.00 H ATOM 189 HZ3 LYS A 11 38.783 -88.052 -7.321 1.00 0.00 H ATOM 190 N THR A 12 39.284 -83.064 -2.120 1.00 9.63 N ATOM 191 CA THR A 12 40.319 -83.190 -1.083 1.00 9.85 C ATOM 192 C THR A 12 40.904 -84.597 -1.137 1.00 11.66 C ATOM 193 O THR A 12 40.169 -85.583 -1.083 1.00 12.33 O ATOM 194 CB THR A 12 39.738 -82.920 0.309 1.00 10.85 C ATOM 195 OG1 THR A 12 39.209 -81.601 0.348 1.00 10.91 O ATOM 196 CG2 THR A 12 40.862 -83.040 1.342 1.00 9.63 C ATOM 197 H THR A 12 38.492 -83.638 -2.086 1.00 0.00 H ATOM 198 HA THR A 12 41.111 -82.478 -1.281 1.00 0.00 H ATOM 199 HB THR A 12 38.962 -83.635 0.530 1.00 0.00 H ATOM 200 HG1 THR A 12 38.713 -81.456 -0.462 1.00 0.00 H ATOM 201 HG21 THR A 12 41.694 -82.417 1.046 1.00 0.00 H ATOM 202 HG22 THR A 12 41.187 -84.068 1.402 1.00 0.00 H ATOM 203 HG23 THR A 12 40.500 -82.720 2.309 1.00 0.00 H ATOM 204 N ILE A 13 42.232 -84.688 -1.220 1.00 10.42 N ATOM 205 CA ILE A 13 42.908 -85.988 -1.254 1.00 11.84 C ATOM 206 C ILE A 13 43.693 -86.192 0.036 1.00 10.55 C ATOM 207 O ILE A 13 44.356 -85.276 0.519 1.00 11.92 O ATOM 208 CB ILE A 13 43.894 -86.080 -2.429 1.00 14.86 C ATOM 209 CG1 ILE A 13 43.241 -85.493 -3.681 1.00 14.87 C ATOM 210 CG2 ILE A 13 44.260 -87.545 -2.683 1.00 17.08 C ATOM 211 CD1 ILE A 13 44.135 -85.724 -4.901 1.00 16.46 C ATOM 212 H ILE A 13 42.767 -83.867 -1.254 1.00 0.00 H ATOM 213 HA ILE A 13 42.175 -86.779 -1.336 1.00 0.00 H ATOM 214 HB ILE A 13 44.792 -85.522 -2.197 1.00 0.00 H ATOM 215 HG12 ILE A 13 42.284 -85.964 -3.843 1.00 0.00 H ATOM 216 HG13 ILE A 13 43.101 -84.431 -3.544 1.00 0.00 H ATOM 217 HG21 ILE A 13 44.483 -88.027 -1.743 1.00 0.00 H ATOM 218 HG22 ILE A 13 45.124 -87.594 -3.328 1.00 0.00 H ATOM 219 HG23 ILE A 13 43.428 -88.046 -3.156 1.00 0.00 H ATOM 220 HD11 ILE A 13 43.812 -85.086 -5.709 1.00 0.00 H ATOM 221 HD12 ILE A 13 44.066 -86.758 -5.207 1.00 0.00 H ATOM 222 HD13 ILE A 13 45.159 -85.492 -4.646 1.00 0.00 H ATOM 223 N THR A 14 43.631 -87.411 0.578 1.00 9.39 N ATOM 224 CA THR A 14 44.363 -87.734 1.802 1.00 9.63 C ATOM 225 C THR A 14 45.607 -88.525 1.430 1.00 11.20 C ATOM 226 O THR A 14 45.528 -89.482 0.659 1.00 11.63 O ATOM 227 CB THR A 14 43.489 -88.561 2.749 1.00 10.38 C ATOM 228 OG1 THR A 14 42.328 -87.817 3.087 1.00 16.30 O ATOM 229 CG2 THR A 14 44.275 -88.887 4.020 1.00 11.66 C ATOM 230 H THR A 14 43.103 -88.110 0.155 1.00 0.00 H ATOM 231 HA THR A 14 44.659 -86.819 2.301 1.00 0.00 H ATOM 232 HB THR A 14 43.201 -89.480 2.263 1.00 0.00 H ATOM 233 HG1 THR A 14 41.814 -88.337 3.709 1.00 0.00 H ATOM 234 HG21 THR A 14 45.076 -89.572 3.782 1.00 0.00 H ATOM 235 HG22 THR A 14 43.615 -89.343 4.743 1.00 0.00 H ATOM 236 HG23 THR A 14 44.688 -87.978 4.431 1.00 0.00 H ATOM 237 N LEU A 15 46.759 -88.116 1.959 1.00 8.29 N ATOM 238 CA LEU A 15 48.020 -88.794 1.649 1.00 9.03 C ATOM 239 C LEU A 15 48.745 -89.191 2.926 1.00 8.59 C ATOM 240 O LEU A 15 48.683 -88.481 3.930 1.00 7.79 O ATOM 241 CB LEU A 15 48.919 -87.849 0.847 1.00 11.08 C ATOM 242 CG LEU A 15 48.218 -87.427 -0.451 1.00 15.79 C ATOM 243 CD1 LEU A 15 49.064 -86.359 -1.150 1.00 15.88 C ATOM 244 CD2 LEU A 15 48.043 -88.640 -1.384 1.00 15.27 C ATOM 245 H LEU A 15 46.765 -87.344 2.561 1.00 0.00 H ATOM 246 HA LEU A 15 47.828 -89.677 1.056 1.00 0.00 H ATOM 247 HB2 LEU A 15 49.131 -86.971 1.441 1.00 0.00 H ATOM 248 HB3 LEU A 15 49.844 -88.351 0.608 1.00 0.00 H ATOM 249 HG LEU A 15 47.248 -87.011 -0.213 1.00 0.00 H ATOM 250 HD11 LEU A 15 48.504 -85.935 -1.970 1.00 0.00 H ATOM 251 HD12 LEU A 15 49.971 -86.808 -1.528 1.00 0.00 H ATOM 252 HD13 LEU A 15 49.315 -85.580 -0.445 1.00 0.00 H ATOM 253 HD21 LEU A 15 48.904 -89.288 -1.308 1.00 0.00 H ATOM 254 HD22 LEU A 15 47.939 -88.301 -2.405 1.00 0.00 H ATOM 255 HD23 LEU A 15 47.155 -89.186 -1.101 1.00 0.00 H ATOM 256 N GLU A 16 49.499 -90.289 2.861 1.00 11.04 N ATOM 257 CA GLU A 16 50.310 -90.723 3.997 1.00 11.50 C ATOM 258 C GLU A 16 51.734 -90.287 3.687 1.00 10.13 C ATOM 259 O GLU A 16 52.292 -90.657 2.654 1.00 9.83 O ATOM 260 CB GLU A 16 50.222 -92.242 4.188 1.00 17.22 C ATOM 261 CG GLU A 16 51.088 -92.680 5.377 1.00 23.33 C ATOM 262 CD GLU A 16 50.484 -92.173 6.680 1.00 26.99 C ATOM 263 OE1 GLU A 16 49.306 -91.862 6.682 1.00 28.86 O ATOM 264 OE2 GLU A 16 51.210 -92.105 7.658 1.00 28.90 O ATOM 265 H GLU A 16 49.552 -90.782 2.014 1.00 0.00 H ATOM 266 HA GLU A 16 49.969 -90.208 4.887 1.00 0.00 H ATOM 267 HB2 GLU A 16 49.195 -92.519 4.374 1.00 0.00 H ATOM 268 HB3 GLU A 16 50.570 -92.736 3.293 1.00 0.00 H ATOM 269 HG2 GLU A 16 51.133 -93.759 5.402 1.00 0.00 H ATOM 270 HG3 GLU A 16 52.086 -92.286 5.267 1.00 0.00 H ATOM 271 N VAL A 17 52.311 -89.475 4.567 1.00 8.99 N ATOM 272 CA VAL A 17 53.664 -88.966 4.354 1.00 8.85 C ATOM 273 C VAL A 17 54.458 -88.947 5.649 1.00 8.04 C ATOM 274 O VAL A 17 53.908 -89.064 6.744 1.00 8.99 O ATOM 275 CB VAL A 17 53.596 -87.538 3.810 1.00 9.78 C ATOM 276 CG1 VAL A 17 52.880 -87.516 2.459 1.00 12.05 C ATOM 277 CG2 VAL A 17 52.834 -86.664 4.809 1.00 10.54 C ATOM 278 H VAL A 17 51.821 -89.211 5.373 1.00 0.00 H ATOM 279 HA VAL A 17 54.179 -89.586 3.634 1.00 0.00 H ATOM 280 HB VAL A 17 54.598 -87.154 3.689 1.00 0.00 H ATOM 281 HG11 VAL A 17 52.945 -86.526 2.033 1.00 0.00 H ATOM 282 HG12 VAL A 17 51.842 -87.780 2.598 1.00 0.00 H ATOM 283 HG13 VAL A 17 53.346 -88.227 1.792 1.00 0.00 H ATOM 284 HG21 VAL A 17 51.901 -87.141 5.067 1.00 0.00 H ATOM 285 HG22 VAL A 17 52.635 -85.700 4.364 1.00 0.00 H ATOM 286 HG23 VAL A 17 53.431 -86.533 5.699 1.00 0.00 H ATOM 287 N GLU A 18 55.760 -88.737 5.496 1.00 7.29 N ATOM 288 CA GLU A 18 56.670 -88.625 6.633 1.00 7.08 C ATOM 289 C GLU A 18 57.272 -87.217 6.594 1.00 6.45 C ATOM 290 O GLU A 18 57.431 -86.666 5.505 1.00 5.28 O ATOM 291 CB GLU A 18 57.769 -89.688 6.536 1.00 10.28 C ATOM 292 CG GLU A 18 57.136 -91.077 6.654 1.00 12.65 C ATOM 293 CD GLU A 18 56.362 -91.386 5.377 1.00 14.15 C ATOM 294 OE1 GLU A 18 56.935 -91.238 4.311 1.00 14.33 O ATOM 295 OE2 GLU A 18 55.208 -91.766 5.485 1.00 18.17 O ATOM 296 H GLU A 18 56.115 -88.614 4.587 1.00 0.00 H ATOM 297 HA GLU A 18 56.111 -88.763 7.542 1.00 0.00 H ATOM 298 HB2 GLU A 18 58.283 -89.608 5.588 1.00 0.00 H ATOM 299 HB3 GLU A 18 58.480 -89.539 7.333 1.00 0.00 H ATOM 300 HG2 GLU A 18 57.909 -91.821 6.777 1.00 0.00 H ATOM 301 HG3 GLU A 18 56.447 -91.083 7.486 1.00 0.00 H ATOM 302 N PRO A 19 57.593 -86.590 7.707 1.00 7.24 N ATOM 303 CA PRO A 19 58.147 -85.215 7.660 1.00 7.07 C ATOM 304 C PRO A 19 59.396 -85.110 6.785 1.00 6.65 C ATOM 305 O PRO A 19 59.726 -84.032 6.290 1.00 6.37 O ATOM 306 CB PRO A 19 58.452 -84.841 9.125 1.00 7.61 C ATOM 307 CG PRO A 19 57.633 -85.805 9.936 1.00 8.16 C ATOM 308 CD PRO A 19 57.485 -87.081 9.092 1.00 7.49 C ATOM 309 HA PRO A 19 57.388 -84.540 7.287 1.00 0.00 H ATOM 310 HB2 PRO A 19 59.507 -84.968 9.340 1.00 0.00 H ATOM 311 HB3 PRO A 19 58.145 -83.825 9.335 1.00 0.00 H ATOM 312 HG2 PRO A 19 58.115 -86.033 10.878 1.00 0.00 H ATOM 313 HG3 PRO A 19 56.651 -85.389 10.119 1.00 0.00 H ATOM 314 HD2 PRO A 19 58.286 -87.783 9.283 1.00 0.00 H ATOM 315 HD3 PRO A 19 56.521 -87.527 9.254 1.00 0.00 H ATOM 316 N SER A 20 60.093 -86.231 6.612 1.00 6.80 N ATOM 317 CA SER A 20 61.314 -86.251 5.810 1.00 6.28 C ATOM 318 C SER A 20 61.018 -86.434 4.324 1.00 8.45 C ATOM 319 O SER A 20 61.939 -86.434 3.508 1.00 7.26 O ATOM 320 CB SER A 20 62.238 -87.371 6.284 1.00 8.57 C ATOM 321 OG SER A 20 61.502 -88.584 6.377 1.00 11.13 O ATOM 322 H SER A 20 59.789 -87.058 7.043 1.00 0.00 H ATOM 323 HA SER A 20 61.830 -85.310 5.941 1.00 0.00 H ATOM 324 HB2 SER A 20 63.042 -87.498 5.578 1.00 0.00 H ATOM 325 HB3 SER A 20 62.650 -87.109 7.248 1.00 0.00 H ATOM 326 HG SER A 20 60.606 -88.411 6.076 1.00 0.00 H ATOM 327 N ASP A 21 59.744 -86.564 3.957 1.00 7.50 N ATOM 328 CA ASP A 21 59.400 -86.712 2.547 1.00 7.70 C ATOM 329 C ASP A 21 59.637 -85.379 1.858 1.00 7.08 C ATOM 330 O ASP A 21 59.386 -84.303 2.415 1.00 8.11 O ATOM 331 CB ASP A 21 57.932 -87.126 2.396 1.00 11.00 C ATOM 332 CG ASP A 21 57.761 -88.611 2.710 1.00 15.32 C ATOM 333 OD1 ASP A 21 58.747 -89.328 2.661 1.00 18.03 O ATOM 334 OD2 ASP A 21 56.644 -89.009 2.994 1.00 14.36 O ATOM 335 H ASP A 21 59.024 -86.520 4.620 1.00 0.00 H ATOM 336 HA ASP A 21 60.033 -87.468 2.106 1.00 0.00 H ATOM 337 HB2 ASP A 21 57.328 -86.550 3.083 1.00 0.00 H ATOM 338 HB3 ASP A 21 57.607 -86.932 1.385 1.00 0.00 H ATOM 339 N THR A 22 60.098 -85.482 0.610 1.00 5.37 N ATOM 340 CA THR A 22 60.347 -84.311 -0.211 1.00 6.01 C ATOM 341 C THR A 22 59.072 -83.893 -0.931 1.00 8.01 C ATOM 342 O THR A 22 58.173 -84.701 -1.142 1.00 8.11 O ATOM 343 CB THR A 22 61.420 -84.593 -1.257 1.00 8.92 C ATOM 344 OG1 THR A 22 60.975 -85.623 -2.128 1.00 10.22 O ATOM 345 CG2 THR A 22 62.736 -85.012 -0.598 1.00 9.65 C ATOM 346 H THR A 22 60.255 -86.372 0.230 1.00 0.00 H ATOM 347 HA THR A 22 60.678 -83.506 0.409 1.00 0.00 H ATOM 348 HB THR A 22 61.588 -83.691 -1.825 1.00 0.00 H ATOM 349 HG1 THR A 22 61.718 -85.890 -2.674 1.00 0.00 H ATOM 350 HG21 THR A 22 63.109 -84.200 0.008 1.00 0.00 H ATOM 351 HG22 THR A 22 63.460 -85.253 -1.362 1.00 0.00 H ATOM 352 HG23 THR A 22 62.567 -85.878 0.025 1.00 0.00 H ATOM 353 N ILE A 23 59.021 -82.629 -1.322 1.00 8.32 N ATOM 354 CA ILE A 23 57.868 -82.097 -2.049 1.00 9.92 C ATOM 355 C ILE A 23 57.698 -82.844 -3.373 1.00 10.01 C ATOM 356 O ILE A 23 56.581 -83.189 -3.757 1.00 8.71 O ATOM 357 CB ILE A 23 58.087 -80.599 -2.276 1.00 10.78 C ATOM 358 CG1 ILE A 23 58.092 -79.853 -0.930 1.00 11.38 C ATOM 359 CG2 ILE A 23 57.010 -80.034 -3.204 1.00 10.90 C ATOM 360 CD1 ILE A 23 56.777 -80.058 -0.170 1.00 12.30 C ATOM 361 H ILE A 23 59.781 -82.035 -1.119 1.00 0.00 H ATOM 362 HA ILE A 23 56.972 -82.246 -1.473 1.00 0.00 H ATOM 363 HB ILE A 23 59.044 -80.465 -2.742 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.911 -80.228 -0.338 1.00 0.00 H ATOM 365 HG13 ILE A 23 58.241 -78.798 -1.098 1.00 0.00 H ATOM 366 HG21 ILE A 23 56.035 -80.317 -2.836 1.00 0.00 H ATOM 367 HG22 ILE A 23 57.148 -80.430 -4.199 1.00 0.00 H ATOM 368 HG23 ILE A 23 57.086 -78.957 -3.231 1.00 0.00 H ATOM 369 HD11 ILE A 23 56.842 -80.964 0.405 1.00 0.00 H ATOM 370 HD12 ILE A 23 55.953 -80.129 -0.863 1.00 0.00 H ATOM 371 HD13 ILE A 23 56.615 -79.223 0.496 1.00 0.00 H ATOM 372 N GLU A 24 58.810 -83.127 -4.047 1.00 9.54 N ATOM 373 CA GLU A 24 58.765 -83.877 -5.303 1.00 11.81 C ATOM 374 C GLU A 24 58.167 -85.257 -5.043 1.00 11.14 C ATOM 375 O GLU A 24 57.439 -85.790 -5.874 1.00 10.62 O ATOM 376 CB GLU A 24 60.179 -84.037 -5.865 1.00 19.24 C ATOM 377 CG GLU A 24 60.124 -84.794 -7.194 1.00 27.76 C ATOM 378 CD GLU A 24 61.514 -84.855 -7.818 1.00 32.92 C ATOM 379 OE1 GLU A 24 62.458 -84.459 -7.153 1.00 34.80 O ATOM 380 OE2 GLU A 24 61.615 -85.294 -8.951 1.00 36.51 O ATOM 381 H GLU A 24 59.677 -82.854 -3.680 1.00 0.00 H ATOM 382 HA GLU A 24 58.144 -83.343 -6.022 1.00 0.00 H ATOM 383 HB2 GLU A 24 60.613 -83.064 -6.022 1.00 0.00 H ATOM 384 HB3 GLU A 24 60.784 -84.590 -5.163 1.00 0.00 H ATOM 385 HG2 GLU A 24 59.766 -85.799 -7.021 1.00 0.00 H ATOM 386 HG3 GLU A 24 59.452 -84.285 -7.868 1.00 0.00 H ATOM 387 N ASN A 25 58.489 -85.831 -3.884 1.00 9.43 N ATOM 388 CA ASN A 25 57.976 -87.155 -3.533 1.00 10.96 C ATOM 389 C ASN A 25 56.471 -87.083 -3.314 1.00 9.68 C ATOM 390 O ASN A 25 55.731 -87.937 -3.796 1.00 9.33 O ATOM 391 CB ASN A 25 58.665 -87.677 -2.271 1.00 16.78 C ATOM 392 CG ASN A 25 58.275 -89.132 -2.031 1.00 22.31 C ATOM 393 OD1 ASN A 25 57.192 -89.559 -2.430 1.00 25.66 O ATOM 394 ND2 ASN A 25 59.103 -89.924 -1.406 1.00 24.70 N ATOM 395 H ASN A 25 59.085 -85.365 -3.254 1.00 0.00 H ATOM 396 HA ASN A 25 58.173 -87.833 -4.349 1.00 0.00 H ATOM 397 HB2 ASN A 25 59.736 -87.608 -2.393 1.00 0.00 H ATOM 398 HB3 ASN A 25 58.361 -87.082 -1.423 1.00 0.00 H ATOM 399 HD21 ASN A 25 59.967 -89.582 -1.096 1.00 0.00 H ATOM 400 HD22 ASN A 25 58.860 -90.860 -1.249 1.00 0.00 H ATOM 401 N VAL A 26 56.015 -86.056 -2.600 1.00 6.52 N ATOM 402 CA VAL A 26 54.586 -85.903 -2.362 1.00 5.53 C ATOM 403 C VAL A 26 53.888 -85.772 -3.711 1.00 4.42 C ATOM 404 O VAL A 26 52.836 -86.375 -3.930 1.00 3.40 O ATOM 405 CB VAL A 26 54.291 -84.687 -1.479 1.00 3.86 C ATOM 406 CG1 VAL A 26 52.782 -84.430 -1.438 1.00 7.25 C ATOM 407 CG2 VAL A 26 54.812 -84.935 -0.062 1.00 8.12 C ATOM 408 H VAL A 26 56.645 -85.393 -2.245 1.00 0.00 H ATOM 409 HA VAL A 26 54.193 -86.802 -1.911 1.00 0.00 H ATOM 410 HB VAL A 26 54.785 -83.821 -1.896 1.00 0.00 H ATOM 411 HG11 VAL A 26 52.557 -83.736 -0.642 1.00 0.00 H ATOM 412 HG12 VAL A 26 52.263 -85.361 -1.261 1.00 0.00 H ATOM 413 HG13 VAL A 26 52.462 -84.013 -2.381 1.00 0.00 H ATOM 414 HG21 VAL A 26 54.393 -84.200 0.608 1.00 0.00 H ATOM 415 HG22 VAL A 26 55.889 -84.855 -0.055 1.00 0.00 H ATOM 416 HG23 VAL A 26 54.522 -85.924 0.261 1.00 0.00 H ATOM 417 N LYS A 27 54.492 -85.014 -4.637 1.00 2.64 N ATOM 418 CA LYS A 27 53.931 -84.860 -5.973 1.00 4.14 C ATOM 419 C LYS A 27 53.835 -86.226 -6.657 1.00 5.58 C ATOM 420 O LYS A 27 52.868 -86.509 -7.356 1.00 4.11 O ATOM 421 CB LYS A 27 54.825 -83.957 -6.836 1.00 3.97 C ATOM 422 CG LYS A 27 54.681 -82.463 -6.450 1.00 7.45 C ATOM 423 CD LYS A 27 54.841 -81.557 -7.711 1.00 9.02 C ATOM 424 CE LYS A 27 56.296 -81.085 -7.859 1.00 12.90 C ATOM 425 NZ LYS A 27 57.190 -82.261 -8.057 1.00 15.47 N ATOM 426 H LYS A 27 55.339 -84.574 -4.429 1.00 0.00 H ATOM 427 HA LYS A 27 52.946 -84.429 -5.898 1.00 0.00 H ATOM 428 HB2 LYS A 27 55.855 -84.261 -6.709 1.00 0.00 H ATOM 429 HB3 LYS A 27 54.549 -84.105 -7.868 1.00 0.00 H ATOM 430 HG2 LYS A 27 53.709 -82.266 -6.024 1.00 0.00 H ATOM 431 HG3 LYS A 27 55.456 -82.153 -5.759 1.00 0.00 H ATOM 432 HD2 LYS A 27 54.556 -82.089 -8.599 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.209 -80.690 -7.605 1.00 0.00 H ATOM 434 HE2 LYS A 27 56.375 -80.428 -8.711 1.00 0.00 H ATOM 435 HE3 LYS A 27 56.592 -80.553 -6.968 1.00 0.00 H ATOM 436 HZ1 LYS A 27 56.920 -83.017 -7.399 1.00 0.00 H ATOM 437 HZ2 LYS A 27 58.175 -81.980 -7.878 1.00 0.00 H ATOM 438 HZ3 LYS A 27 57.099 -82.606 -9.034 1.00 0.00 H ATOM 439 N ALA A 28 54.860 -87.056 -6.463 1.00 6.61 N ATOM 440 CA ALA A 28 54.885 -88.377 -7.082 1.00 7.74 C ATOM 441 C ALA A 28 53.731 -89.223 -6.564 1.00 9.17 C ATOM 442 O ALA A 28 53.111 -89.970 -7.319 1.00 11.45 O ATOM 443 CB ALA A 28 56.223 -89.074 -6.821 1.00 7.68 C ATOM 444 H ALA A 28 55.616 -86.771 -5.910 1.00 0.00 H ATOM 445 HA ALA A 28 54.765 -88.256 -8.149 1.00 0.00 H ATOM 446 HB1 ALA A 28 56.185 -90.082 -7.206 1.00 0.00 H ATOM 447 HB2 ALA A 28 56.413 -89.100 -5.759 1.00 0.00 H ATOM 448 HB3 ALA A 28 57.015 -88.529 -7.315 1.00 0.00 H ATOM 449 N LYS A 29 53.430 -89.086 -5.281 1.00 8.96 N ATOM 450 CA LYS A 29 52.326 -89.828 -4.694 1.00 7.90 C ATOM 451 C LYS A 29 51.009 -89.356 -5.306 1.00 6.92 C ATOM 452 O LYS A 29 50.134 -90.162 -5.603 1.00 6.87 O ATOM 453 CB LYS A 29 52.289 -89.634 -3.177 1.00 10.28 C ATOM 454 CG LYS A 29 53.480 -90.352 -2.541 1.00 14.94 C ATOM 455 CD LYS A 29 53.445 -90.158 -1.019 1.00 19.69 C ATOM 456 CE LYS A 29 54.639 -90.875 -0.352 1.00 22.63 C ATOM 457 NZ LYS A 29 54.145 -91.664 0.812 1.00 24.98 N ATOM 458 H LYS A 29 53.945 -88.461 -4.727 1.00 0.00 H ATOM 459 HA LYS A 29 52.452 -90.879 -4.911 1.00 0.00 H ATOM 460 HB2 LYS A 29 52.337 -88.579 -2.947 1.00 0.00 H ATOM 461 HB3 LYS A 29 51.371 -90.045 -2.785 1.00 0.00 H ATOM 462 HG2 LYS A 29 53.434 -91.406 -2.773 1.00 0.00 H ATOM 463 HG3 LYS A 29 54.398 -89.937 -2.930 1.00 0.00 H ATOM 464 HD2 LYS A 29 53.480 -89.100 -0.793 1.00 0.00 H ATOM 465 HD3 LYS A 29 52.525 -90.571 -0.633 1.00 0.00 H ATOM 466 HE2 LYS A 29 55.119 -91.543 -1.055 1.00 0.00 H ATOM 467 HE3 LYS A 29 55.359 -90.144 -0.007 1.00 0.00 H ATOM 468 HZ1 LYS A 29 53.411 -91.123 1.311 1.00 0.00 H ATOM 469 HZ2 LYS A 29 54.936 -91.859 1.459 1.00 0.00 H ATOM 470 HZ3 LYS A 29 53.742 -92.561 0.475 1.00 0.00 H ATOM 471 N ILE A 30 50.901 -88.041 -5.547 1.00 4.57 N ATOM 472 CA ILE A 30 49.711 -87.467 -6.179 1.00 5.58 C ATOM 473 C ILE A 30 49.591 -87.987 -7.614 1.00 7.26 C ATOM 474 O ILE A 30 48.495 -88.296 -8.068 1.00 9.46 O ATOM 475 CB ILE A 30 49.781 -85.936 -6.141 1.00 5.36 C ATOM 476 CG1 ILE A 30 49.597 -85.495 -4.678 1.00 2.94 C ATOM 477 CG2 ILE A 30 48.670 -85.335 -7.022 1.00 2.78 C ATOM 478 CD1 ILE A 30 49.594 -83.969 -4.566 1.00 2.00 C ATOM 479 H ILE A 30 51.649 -87.452 -5.316 1.00 0.00 H ATOM 480 HA ILE A 30 48.821 -87.783 -5.648 1.00 0.00 H ATOM 481 HB ILE A 30 50.749 -85.614 -6.495 1.00 0.00 H ATOM 482 HG12 ILE A 30 48.657 -85.876 -4.309 1.00 0.00 H ATOM 483 HG13 ILE A 30 50.409 -85.895 -4.089 1.00 0.00 H ATOM 484 HG21 ILE A 30 47.716 -85.748 -6.729 1.00 0.00 H ATOM 485 HG22 ILE A 30 48.861 -85.571 -8.058 1.00 0.00 H ATOM 486 HG23 ILE A 30 48.647 -84.263 -6.906 1.00 0.00 H ATOM 487 HD11 ILE A 30 49.846 -83.684 -3.555 1.00 0.00 H ATOM 488 HD12 ILE A 30 48.609 -83.596 -4.809 1.00 0.00 H ATOM 489 HD13 ILE A 30 50.318 -83.553 -5.250 1.00 0.00 H ATOM 490 N GLN A 31 50.714 -88.089 -8.322 1.00 7.06 N ATOM 491 CA GLN A 31 50.697 -88.584 -9.700 1.00 8.67 C ATOM 492 C GLN A 31 50.135 -89.999 -9.716 1.00 10.90 C ATOM 493 O GLN A 31 49.334 -90.361 -10.577 1.00 9.63 O ATOM 494 CB GLN A 31 52.131 -88.606 -10.247 1.00 9.12 C ATOM 495 CG GLN A 31 52.148 -89.185 -11.668 1.00 10.76 C ATOM 496 CD GLN A 31 53.562 -89.126 -12.239 1.00 13.78 C ATOM 497 OE1 GLN A 31 54.538 -89.202 -11.492 1.00 14.48 O ATOM 498 NE2 GLN A 31 53.731 -89.005 -13.528 1.00 14.76 N ATOM 499 H GLN A 31 51.570 -87.831 -7.921 1.00 0.00 H ATOM 500 HA GLN A 31 50.082 -87.938 -10.306 1.00 0.00 H ATOM 501 HB2 GLN A 31 52.520 -87.598 -10.270 1.00 0.00 H ATOM 502 HB3 GLN A 31 52.747 -89.214 -9.603 1.00 0.00 H ATOM 503 HG2 GLN A 31 51.820 -90.213 -11.643 1.00 0.00 H ATOM 504 HG3 GLN A 31 51.486 -88.612 -12.299 1.00 0.00 H ATOM 505 HE21 GLN A 31 52.953 -88.954 -14.122 1.00 0.00 H ATOM 506 HE22 GLN A 31 54.636 -88.967 -13.902 1.00 0.00 H ATOM 507 N ASP A 32 50.593 -90.787 -8.770 1.00 10.93 N ATOM 508 CA ASP A 32 50.164 -92.173 -8.687 1.00 14.01 C ATOM 509 C ASP A 32 48.649 -92.254 -8.497 1.00 14.04 C ATOM 510 O ASP A 32 47.987 -93.127 -9.058 1.00 13.39 O ATOM 511 CB ASP A 32 50.845 -92.848 -7.497 1.00 18.01 C ATOM 512 CG ASP A 32 52.334 -93.025 -7.777 1.00 24.33 C ATOM 513 OD1 ASP A 32 52.707 -92.988 -8.938 1.00 26.29 O ATOM 514 OD2 ASP A 32 53.080 -93.192 -6.826 1.00 25.17 O ATOM 515 H ASP A 32 51.257 -90.435 -8.134 1.00 0.00 H ATOM 516 HA ASP A 32 50.440 -92.690 -9.593 1.00 0.00 H ATOM 517 HB2 ASP A 32 50.704 -92.228 -6.625 1.00 0.00 H ATOM 518 HB3 ASP A 32 50.395 -93.818 -7.341 1.00 0.00 H ATOM 519 N LYS A 33 48.119 -91.367 -7.656 1.00 14.22 N ATOM 520 CA LYS A 33 46.690 -91.368 -7.337 1.00 14.00 C ATOM 521 C LYS A 33 45.805 -90.655 -8.374 1.00 12.37 C ATOM 522 O LYS A 33 44.671 -91.080 -8.600 1.00 12.17 O ATOM 523 CB LYS A 33 46.457 -90.674 -5.992 1.00 18.62 C ATOM 524 CG LYS A 33 47.299 -91.328 -4.867 1.00 24.00 C ATOM 525 CD LYS A 33 46.440 -91.501 -3.603 1.00 27.61 C ATOM 526 CE LYS A 33 47.299 -91.972 -2.412 1.00 27.64 C ATOM 527 NZ LYS A 33 47.221 -93.456 -2.304 1.00 30.06 N ATOM 528 H LYS A 33 48.707 -90.726 -7.205 1.00 0.00 H ATOM 529 HA LYS A 33 46.352 -92.389 -7.268 1.00 0.00 H ATOM 530 HB2 LYS A 33 46.730 -89.636 -6.120 1.00 0.00 H ATOM 531 HB3 LYS A 33 45.407 -90.731 -5.745 1.00 0.00 H ATOM 532 HG2 LYS A 33 47.660 -92.296 -5.186 1.00 0.00 H ATOM 533 HG3 LYS A 33 48.136 -90.693 -4.634 1.00 0.00 H ATOM 534 HD2 LYS A 33 45.974 -90.556 -3.362 1.00 0.00 H ATOM 535 HD3 LYS A 33 45.672 -92.235 -3.800 1.00 0.00 H ATOM 536 HE2 LYS A 33 48.330 -91.677 -2.550 1.00 0.00 H ATOM 537 HE3 LYS A 33 46.921 -91.528 -1.502 1.00 0.00 H ATOM 538 HZ1 LYS A 33 46.747 -93.716 -1.417 1.00 0.00 H ATOM 539 HZ2 LYS A 33 48.183 -93.855 -2.315 1.00 0.00 H ATOM 540 HZ3 LYS A 33 46.680 -93.834 -3.107 1.00 0.00 H ATOM 541 N GLU A 34 46.264 -89.524 -8.924 1.00 10.11 N ATOM 542 CA GLU A 34 45.421 -88.722 -9.838 1.00 10.07 C ATOM 543 C GLU A 34 45.864 -88.683 -11.306 1.00 9.32 C ATOM 544 O GLU A 34 45.080 -88.316 -12.181 1.00 11.61 O ATOM 545 CB GLU A 34 45.360 -87.297 -9.273 1.00 14.77 C ATOM 546 CG GLU A 34 44.619 -87.328 -7.931 1.00 18.75 C ATOM 547 CD GLU A 34 43.136 -87.619 -8.146 1.00 22.28 C ATOM 548 OE1 GLU A 34 42.667 -87.418 -9.254 1.00 21.95 O ATOM 549 OE2 GLU A 34 42.492 -88.039 -7.198 1.00 25.19 O ATOM 550 H GLU A 34 47.143 -89.180 -8.651 1.00 0.00 H ATOM 551 HA GLU A 34 44.416 -89.115 -9.819 1.00 0.00 H ATOM 552 HB2 GLU A 34 46.369 -86.936 -9.115 1.00 0.00 H ATOM 553 HB3 GLU A 34 44.854 -86.659 -9.980 1.00 0.00 H ATOM 554 HG2 GLU A 34 45.060 -88.132 -7.360 1.00 0.00 H ATOM 555 HG3 GLU A 34 44.738 -86.383 -7.423 1.00 0.00 H ATOM 556 N GLY A 35 47.098 -89.086 -11.579 1.00 7.22 N ATOM 557 CA GLY A 35 47.592 -89.113 -12.959 1.00 6.29 C ATOM 558 C GLY A 35 48.069 -87.742 -13.453 1.00 6.93 C ATOM 559 O GLY A 35 48.324 -87.551 -14.641 1.00 7.41 O ATOM 560 H GLY A 35 47.689 -89.389 -10.856 1.00 0.00 H ATOM 561 HA2 GLY A 35 48.414 -89.809 -13.012 1.00 0.00 H ATOM 562 HA3 GLY A 35 46.800 -89.447 -13.615 1.00 0.00 H ATOM 563 N ILE A 36 48.181 -86.799 -12.528 1.00 5.86 N ATOM 564 CA ILE A 36 48.624 -85.444 -12.870 1.00 6.07 C ATOM 565 C ILE A 36 50.166 -85.391 -12.889 1.00 6.36 C ATOM 566 O ILE A 36 50.786 -85.604 -11.848 1.00 6.18 O ATOM 567 CB ILE A 36 48.106 -84.461 -11.814 1.00 7.47 C ATOM 568 CG1 ILE A 36 46.582 -84.636 -11.613 1.00 8.52 C ATOM 569 CG2 ILE A 36 48.394 -83.032 -12.281 1.00 7.36 C ATOM 570 CD1 ILE A 36 46.184 -84.127 -10.223 1.00 9.49 C ATOM 571 H ILE A 36 47.947 -87.008 -11.596 1.00 0.00 H ATOM 572 HA ILE A 36 48.223 -85.164 -13.825 1.00 0.00 H ATOM 573 HB ILE A 36 48.619 -84.645 -10.879 1.00 0.00 H ATOM 574 HG12 ILE A 36 46.047 -84.075 -12.366 1.00 0.00 H ATOM 575 HG13 ILE A 36 46.317 -85.678 -11.693 1.00 0.00 H ATOM 576 HG21 ILE A 36 47.851 -82.837 -13.195 1.00 0.00 H ATOM 577 HG22 ILE A 36 49.450 -82.918 -12.463 1.00 0.00 H ATOM 578 HG23 ILE A 36 48.078 -82.335 -11.521 1.00 0.00 H ATOM 579 HD11 ILE A 36 45.131 -84.304 -10.064 1.00 0.00 H ATOM 580 HD12 ILE A 36 46.386 -83.069 -10.155 1.00 0.00 H ATOM 581 HD13 ILE A 36 46.754 -84.651 -9.470 1.00 0.00 H ATOM 582 N PRO A 37 50.817 -85.130 -14.018 1.00 8.65 N ATOM 583 CA PRO A 37 52.316 -85.089 -14.055 1.00 9.18 C ATOM 584 C PRO A 37 52.915 -84.019 -13.103 1.00 9.85 C ATOM 585 O PRO A 37 52.416 -82.895 -13.049 1.00 8.51 O ATOM 586 CB PRO A 37 52.664 -84.791 -15.526 1.00 11.42 C ATOM 587 CG PRO A 37 51.420 -85.090 -16.305 1.00 9.27 C ATOM 588 CD PRO A 37 50.241 -84.866 -15.353 1.00 8.33 C ATOM 589 HA PRO A 37 52.670 -86.054 -13.778 1.00 0.00 H ATOM 590 HB2 PRO A 37 52.939 -83.748 -15.644 1.00 0.00 H ATOM 591 HB3 PRO A 37 53.473 -85.426 -15.859 1.00 0.00 H ATOM 592 HG2 PRO A 37 51.344 -84.434 -17.163 1.00 0.00 H ATOM 593 HG3 PRO A 37 51.424 -86.121 -16.632 1.00 0.00 H ATOM 594 HD2 PRO A 37 49.878 -83.847 -15.413 1.00 0.00 H ATOM 595 HD3 PRO A 37 49.455 -85.571 -15.573 1.00 0.00 H ATOM 596 N PRO A 38 53.968 -84.343 -12.347 1.00 8.71 N ATOM 597 CA PRO A 38 54.614 -83.374 -11.388 1.00 9.08 C ATOM 598 C PRO A 38 55.003 -82.012 -11.998 1.00 9.28 C ATOM 599 O PRO A 38 55.004 -81.008 -11.286 1.00 6.50 O ATOM 600 CB PRO A 38 55.880 -84.103 -10.915 1.00 10.31 C ATOM 601 CG PRO A 38 55.588 -85.553 -11.089 1.00 10.81 C ATOM 602 CD PRO A 38 54.655 -85.660 -12.297 1.00 12.00 C ATOM 603 HA PRO A 38 53.945 -83.183 -10.569 1.00 0.00 H ATOM 604 HB2 PRO A 38 56.733 -83.817 -11.520 1.00 0.00 H ATOM 605 HB3 PRO A 38 56.071 -83.884 -9.874 1.00 0.00 H ATOM 606 HG2 PRO A 38 56.504 -86.103 -11.269 1.00 0.00 H ATOM 607 HG3 PRO A 38 55.088 -85.939 -10.211 1.00 0.00 H ATOM 608 HD2 PRO A 38 55.221 -85.832 -13.204 1.00 0.00 H ATOM 609 HD3 PRO A 38 53.945 -86.453 -12.130 1.00 0.00 H ATOM 610 N ASP A 39 55.359 -81.960 -13.277 1.00 11.20 N ATOM 611 CA ASP A 39 55.768 -80.687 -13.882 1.00 14.96 C ATOM 612 C ASP A 39 54.590 -79.738 -14.068 1.00 13.99 C ATOM 613 O ASP A 39 54.780 -78.537 -14.261 1.00 13.75 O ATOM 614 CB ASP A 39 56.483 -80.917 -15.218 1.00 24.16 C ATOM 615 CG ASP A 39 57.850 -81.552 -14.984 1.00 31.06 C ATOM 616 OD1 ASP A 39 58.351 -81.446 -13.877 1.00 35.55 O ATOM 617 OD2 ASP A 39 58.377 -82.135 -15.918 1.00 34.22 O ATOM 618 H ASP A 39 55.373 -82.783 -13.813 1.00 0.00 H ATOM 619 HA ASP A 39 56.467 -80.224 -13.201 1.00 0.00 H ATOM 620 HB2 ASP A 39 55.888 -81.576 -15.834 1.00 0.00 H ATOM 621 HB3 ASP A 39 56.608 -79.951 -15.684 1.00 0.00 H ATOM 622 N GLN A 40 53.374 -80.272 -14.019 1.00 11.60 N ATOM 623 CA GLN A 40 52.179 -79.446 -14.196 1.00 10.76 C ATOM 624 C GLN A 40 51.542 -79.101 -12.856 1.00 8.01 C ATOM 625 O GLN A 40 50.483 -78.476 -12.804 1.00 8.96 O ATOM 626 CB GLN A 40 51.152 -80.167 -15.074 1.00 11.14 C ATOM 627 CG GLN A 40 51.720 -80.355 -16.480 1.00 14.85 C ATOM 628 CD GLN A 40 51.816 -79.015 -17.201 1.00 16.11 C ATOM 629 OE1 GLN A 40 50.815 -78.504 -17.697 1.00 20.52 O ATOM 630 NE2 GLN A 40 52.971 -78.415 -17.289 1.00 18.16 N ATOM 631 H GLN A 40 53.276 -81.231 -13.843 1.00 0.00 H ATOM 632 HA GLN A 40 52.457 -78.526 -14.698 1.00 0.00 H ATOM 633 HB2 GLN A 40 50.927 -81.140 -14.658 1.00 0.00 H ATOM 634 HB3 GLN A 40 50.248 -79.580 -15.120 1.00 0.00 H ATOM 635 HG2 GLN A 40 52.703 -80.795 -16.411 1.00 0.00 H ATOM 636 HG3 GLN A 40 51.071 -81.013 -17.038 1.00 0.00 H ATOM 637 HE21 GLN A 40 53.768 -78.825 -16.894 1.00 0.00 H ATOM 638 HE22 GLN A 40 53.041 -77.554 -17.752 1.00 0.00 H ATOM 639 N GLN A 41 52.172 -79.552 -11.775 1.00 6.52 N ATOM 640 CA GLN A 41 51.636 -79.329 -10.431 1.00 3.87 C ATOM 641 C GLN A 41 52.409 -78.288 -9.631 1.00 4.79 C ATOM 642 O GLN A 41 53.640 -78.283 -9.611 1.00 6.34 O ATOM 643 CB GLN A 41 51.695 -80.643 -9.657 1.00 4.20 C ATOM 644 CG GLN A 41 50.754 -81.656 -10.296 1.00 3.20 C ATOM 645 CD GLN A 41 50.622 -82.874 -9.394 1.00 4.89 C ATOM 646 OE1 GLN A 41 50.651 -84.009 -9.869 1.00 5.21 O ATOM 647 NE2 GLN A 41 50.482 -82.700 -8.110 1.00 7.13 N ATOM 648 H GLN A 41 52.995 -80.073 -11.891 1.00 0.00 H ATOM 649 HA GLN A 41 50.602 -79.023 -10.499 1.00 0.00 H ATOM 650 HB2 GLN A 41 52.706 -81.027 -9.683 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.403 -80.476 -8.633 1.00 0.00 H ATOM 652 HG2 GLN A 41 49.783 -81.206 -10.436 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.157 -81.963 -11.249 1.00 0.00 H ATOM 654 HE21 GLN A 41 50.464 -81.794 -7.739 1.00 0.00 H ATOM 655 HE22 GLN A 41 50.392 -83.473 -7.519 1.00 0.00 H ATOM 656 N ARG A 42 51.657 -77.450 -8.916 1.00 5.73 N ATOM 657 CA ARG A 42 52.238 -76.438 -8.035 1.00 6.97 C ATOM 658 C ARG A 42 51.624 -76.612 -6.649 1.00 7.15 C ATOM 659 O ARG A 42 50.405 -76.562 -6.498 1.00 7.33 O ATOM 660 CB ARG A 42 51.958 -75.021 -8.540 1.00 13.23 C ATOM 661 CG ARG A 42 52.761 -74.762 -9.811 1.00 21.27 C ATOM 662 CD ARG A 42 52.479 -73.345 -10.314 1.00 26.14 C ATOM 663 NE ARG A 42 53.147 -73.124 -11.592 1.00 32.26 N ATOM 664 CZ ARG A 42 54.452 -72.876 -11.654 1.00 34.32 C ATOM 665 NH1 ARG A 42 54.901 -71.677 -11.405 1.00 35.30 N ATOM 666 NH2 ARG A 42 55.284 -73.833 -11.965 1.00 36.39 N ATOM 667 H ARG A 42 50.683 -77.540 -8.954 1.00 0.00 H ATOM 668 HA ARG A 42 53.300 -76.585 -7.965 1.00 0.00 H ATOM 669 HB2 ARG A 42 50.914 -74.926 -8.763 1.00 0.00 H ATOM 670 HB3 ARG A 42 52.236 -74.303 -7.785 1.00 0.00 H ATOM 671 HG2 ARG A 42 53.814 -74.869 -9.600 1.00 0.00 H ATOM 672 HG3 ARG A 42 52.469 -75.473 -10.568 1.00 0.00 H ATOM 673 HD2 ARG A 42 51.414 -73.216 -10.442 1.00 0.00 H ATOM 674 HD3 ARG A 42 52.840 -72.629 -9.590 1.00 0.00 H ATOM 675 HE ARG A 42 52.624 -73.159 -12.420 1.00 0.00 H ATOM 676 HH11 ARG A 42 54.263 -70.943 -11.168 1.00 0.00 H ATOM 677 HH12 ARG A 42 55.882 -71.490 -11.452 1.00 0.00 H ATOM 678 HH21 ARG A 42 54.939 -74.752 -12.158 1.00 0.00 H ATOM 679 HH22 ARG A 42 56.265 -73.647 -12.012 1.00 0.00 H ATOM 680 N LEU A 43 52.462 -76.829 -5.637 1.00 4.65 N ATOM 681 CA LEU A 43 51.986 -77.025 -4.263 1.00 3.51 C ATOM 682 C LEU A 43 52.202 -75.762 -3.442 1.00 5.56 C ATOM 683 O LEU A 43 53.285 -75.178 -3.443 1.00 4.19 O ATOM 684 CB LEU A 43 52.726 -78.218 -3.642 1.00 3.74 C ATOM 685 CG LEU A 43 52.291 -79.549 -4.275 1.00 6.32 C ATOM 686 CD1 LEU A 43 53.205 -80.662 -3.749 1.00 9.55 C ATOM 687 CD2 LEU A 43 50.833 -79.874 -3.893 1.00 6.41 C ATOM 688 H LEU A 43 53.426 -76.861 -5.818 1.00 0.00 H ATOM 689 HA LEU A 43 50.929 -77.232 -4.280 1.00 0.00 H ATOM 690 HB2 LEU A 43 53.792 -78.091 -3.769 1.00 0.00 H ATOM 691 HB3 LEU A 43 52.489 -78.218 -2.592 1.00 0.00 H ATOM 692 HG LEU A 43 52.383 -79.486 -5.350 1.00 0.00 H ATOM 693 HD11 LEU A 43 52.769 -81.624 -3.974 1.00 0.00 H ATOM 694 HD12 LEU A 43 53.320 -80.562 -2.679 1.00 0.00 H ATOM 695 HD13 LEU A 43 54.172 -80.587 -4.223 1.00 0.00 H ATOM 696 HD21 LEU A 43 50.658 -80.936 -3.996 1.00 0.00 H ATOM 697 HD22 LEU A 43 50.160 -79.343 -4.544 1.00 0.00 H ATOM 698 HD23 LEU A 43 50.648 -79.581 -2.870 1.00 0.00 H ATOM 699 N ILE A 44 51.135 -75.331 -2.767 1.00 4.58 N ATOM 700 CA ILE A 44 51.170 -74.111 -1.960 1.00 5.55 C ATOM 701 C ILE A 44 50.672 -74.363 -0.541 1.00 5.46 C ATOM 702 O ILE A 44 49.667 -75.047 -0.329 1.00 6.04 O ATOM 703 CB ILE A 44 50.308 -73.047 -2.647 1.00 6.80 C ATOM 704 CG1 ILE A 44 50.779 -72.927 -4.118 1.00 10.31 C ATOM 705 CG2 ILE A 44 50.452 -71.705 -1.906 1.00 7.39 C ATOM 706 CD1 ILE A 44 50.472 -71.546 -4.696 1.00 13.90 C ATOM 707 H ILE A 44 50.294 -75.827 -2.840 1.00 0.00 H ATOM 708 HA ILE A 44 52.183 -73.734 -1.912 1.00 0.00 H ATOM 709 HB ILE A 44 49.273 -73.357 -2.623 1.00 0.00 H ATOM 710 HG12 ILE A 44 51.846 -73.093 -4.174 1.00 0.00 H ATOM 711 HG13 ILE A 44 50.276 -73.677 -4.711 1.00 0.00 H ATOM 712 HG21 ILE A 44 49.720 -71.005 -2.284 1.00 0.00 H ATOM 713 HG22 ILE A 44 51.444 -71.309 -2.066 1.00 0.00 H ATOM 714 HG23 ILE A 44 50.290 -71.851 -0.849 1.00 0.00 H ATOM 715 HD11 ILE A 44 51.235 -70.853 -4.373 1.00 0.00 H ATOM 716 HD12 ILE A 44 49.508 -71.215 -4.343 1.00 0.00 H ATOM 717 HD13 ILE A 44 50.465 -71.600 -5.774 1.00 0.00 H ATOM 718 N PHE A 45 51.382 -73.779 0.426 1.00 6.75 N ATOM 719 CA PHE A 45 51.023 -73.903 1.837 1.00 4.70 C ATOM 720 C PHE A 45 51.204 -72.563 2.540 1.00 6.34 C ATOM 721 O PHE A 45 52.255 -71.931 2.437 1.00 5.45 O ATOM 722 CB PHE A 45 51.879 -74.971 2.523 1.00 5.51 C ATOM 723 CG PHE A 45 51.591 -74.971 4.007 1.00 5.98 C ATOM 724 CD1 PHE A 45 50.562 -75.766 4.522 1.00 5.87 C ATOM 725 CD2 PHE A 45 52.353 -74.169 4.865 1.00 6.86 C ATOM 726 CE1 PHE A 45 50.293 -75.761 5.896 1.00 6.64 C ATOM 727 CE2 PHE A 45 52.085 -74.163 6.239 1.00 6.68 C ATOM 728 CZ PHE A 45 51.055 -74.959 6.755 1.00 6.84 C ATOM 729 H PHE A 45 52.156 -73.237 0.178 1.00 0.00 H ATOM 730 HA PHE A 45 49.983 -74.194 1.913 1.00 0.00 H ATOM 731 HB2 PHE A 45 51.642 -75.939 2.110 1.00 0.00 H ATOM 732 HB3 PHE A 45 52.921 -74.758 2.360 1.00 0.00 H ATOM 733 HD1 PHE A 45 49.973 -76.381 3.859 1.00 0.00 H ATOM 734 HD2 PHE A 45 53.147 -73.555 4.467 1.00 0.00 H ATOM 735 HE1 PHE A 45 49.499 -76.375 6.293 1.00 0.00 H ATOM 736 HE2 PHE A 45 52.672 -73.544 6.901 1.00 0.00 H ATOM 737 HZ PHE A 45 50.848 -74.955 7.814 1.00 0.00 H ATOM 738 N ALA A 46 50.178 -72.149 3.267 1.00 6.53 N ATOM 739 CA ALA A 46 50.219 -70.898 4.006 1.00 7.15 C ATOM 740 C ALA A 46 50.676 -69.735 3.131 1.00 9.00 C ATOM 741 O ALA A 46 51.401 -68.848 3.582 1.00 11.15 O ATOM 742 CB ALA A 46 51.125 -71.058 5.230 1.00 8.99 C ATOM 743 H ALA A 46 49.376 -72.710 3.324 1.00 0.00 H ATOM 744 HA ALA A 46 49.221 -70.683 4.356 1.00 0.00 H ATOM 745 HB1 ALA A 46 51.271 -70.096 5.698 1.00 0.00 H ATOM 746 HB2 ALA A 46 52.082 -71.455 4.921 1.00 0.00 H ATOM 747 HB3 ALA A 46 50.664 -71.735 5.934 1.00 0.00 H ATOM 748 N GLY A 47 50.193 -69.721 1.888 1.00 9.35 N ATOM 749 CA GLY A 47 50.501 -68.628 0.972 1.00 11.68 C ATOM 750 C GLY A 47 51.877 -68.733 0.315 1.00 11.14 C ATOM 751 O GLY A 47 52.253 -67.841 -0.447 1.00 13.93 O ATOM 752 H GLY A 47 49.582 -70.430 1.600 1.00 0.00 H ATOM 753 HA2 GLY A 47 49.756 -68.593 0.191 1.00 0.00 H ATOM 754 HA3 GLY A 47 50.456 -67.700 1.525 1.00 0.00 H ATOM 755 N LYS A 48 52.651 -69.786 0.613 1.00 10.47 N ATOM 756 CA LYS A 48 53.999 -69.925 0.037 1.00 8.82 C ATOM 757 C LYS A 48 54.090 -71.116 -0.918 1.00 7.68 C ATOM 758 O LYS A 48 53.572 -72.195 -0.630 1.00 6.47 O ATOM 759 CB LYS A 48 55.027 -70.126 1.156 1.00 9.74 C ATOM 760 CG LYS A 48 54.835 -69.063 2.245 1.00 14.14 C ATOM 761 CD LYS A 48 55.689 -69.412 3.468 1.00 16.32 C ATOM 762 CE LYS A 48 57.168 -69.473 3.079 1.00 20.04 C ATOM 763 NZ LYS A 48 57.484 -68.374 2.122 1.00 23.92 N ATOM 764 H LYS A 48 52.339 -70.458 1.250 1.00 0.00 H ATOM 765 HA LYS A 48 54.259 -69.025 -0.504 1.00 0.00 H ATOM 766 HB2 LYS A 48 54.886 -71.116 1.562 1.00 0.00 H ATOM 767 HB3 LYS A 48 56.028 -70.056 0.755 1.00 0.00 H ATOM 768 HG2 LYS A 48 55.129 -68.097 1.862 1.00 0.00 H ATOM 769 HG3 LYS A 48 53.798 -69.029 2.539 1.00 0.00 H ATOM 770 HD2 LYS A 48 55.547 -68.658 4.229 1.00 0.00 H ATOM 771 HD3 LYS A 48 55.383 -70.374 3.853 1.00 0.00 H ATOM 772 HE2 LYS A 48 57.775 -69.361 3.965 1.00 0.00 H ATOM 773 HE3 LYS A 48 57.379 -70.426 2.618 1.00 0.00 H ATOM 774 HZ1 LYS A 48 57.360 -67.456 2.594 1.00 0.00 H ATOM 775 HZ2 LYS A 48 56.844 -68.433 1.303 1.00 0.00 H ATOM 776 HZ3 LYS A 48 58.468 -68.466 1.800 1.00 0.00 H ATOM 777 N GLN A 49 54.775 -70.916 -2.044 1.00 8.89 N ATOM 778 CA GLN A 49 54.954 -71.992 -3.019 1.00 7.18 C ATOM 779 C GLN A 49 56.059 -72.925 -2.515 1.00 8.23 C ATOM 780 O GLN A 49 57.148 -72.470 -2.164 1.00 9.70 O ATOM 781 CB GLN A 49 55.322 -71.385 -4.376 1.00 11.67 C ATOM 782 CG GLN A 49 55.134 -72.421 -5.489 1.00 15.82 C ATOM 783 CD GLN A 49 55.293 -71.756 -6.851 1.00 20.21 C ATOM 784 OE1 GLN A 49 55.348 -72.438 -7.874 1.00 23.23 O ATOM 785 NE2 GLN A 49 55.382 -70.456 -6.924 1.00 20.67 N ATOM 786 H GLN A 49 55.185 -70.042 -2.217 1.00 0.00 H ATOM 787 HA GLN A 49 54.029 -72.545 -3.108 1.00 0.00 H ATOM 788 HB2 GLN A 49 54.678 -70.533 -4.537 1.00 0.00 H ATOM 789 HB3 GLN A 49 56.351 -71.055 -4.357 1.00 0.00 H ATOM 790 HG2 GLN A 49 55.874 -73.200 -5.381 1.00 0.00 H ATOM 791 HG3 GLN A 49 54.147 -72.852 -5.417 1.00 0.00 H ATOM 792 HE21 GLN A 49 55.346 -69.916 -6.107 1.00 0.00 H ATOM 793 HE22 GLN A 49 55.488 -70.021 -7.795 1.00 0.00 H ATOM 794 N LEU A 50 55.775 -74.228 -2.469 1.00 6.51 N ATOM 795 CA LEU A 50 56.757 -75.206 -1.991 1.00 7.41 C ATOM 796 C LEU A 50 57.671 -75.677 -3.126 1.00 8.27 C ATOM 797 O LEU A 50 57.213 -75.933 -4.240 1.00 8.34 O ATOM 798 CB LEU A 50 56.034 -76.412 -1.385 1.00 7.13 C ATOM 799 CG LEU A 50 55.009 -75.939 -0.350 1.00 7.53 C ATOM 800 CD1 LEU A 50 54.236 -77.148 0.187 1.00 8.14 C ATOM 801 CD2 LEU A 50 55.720 -75.224 0.807 1.00 9.11 C ATOM 802 H LEU A 50 54.888 -74.536 -2.749 1.00 0.00 H ATOM 803 HA LEU A 50 57.366 -74.756 -1.221 1.00 0.00 H ATOM 804 HB2 LEU A 50 55.531 -76.970 -2.162 1.00 0.00 H ATOM 805 HB3 LEU A 50 56.760 -77.048 -0.911 1.00 0.00 H ATOM 806 HG LEU A 50 54.322 -75.259 -0.832 1.00 0.00 H ATOM 807 HD11 LEU A 50 54.866 -77.706 0.864 1.00 0.00 H ATOM 808 HD12 LEU A 50 53.942 -77.783 -0.636 1.00 0.00 H ATOM 809 HD13 LEU A 50 53.356 -76.808 0.712 1.00 0.00 H ATOM 810 HD21 LEU A 50 55.940 -74.206 0.522 1.00 0.00 H ATOM 811 HD22 LEU A 50 56.637 -75.738 1.039 1.00 0.00 H ATOM 812 HD23 LEU A 50 55.085 -75.220 1.680 1.00 0.00 H ATOM 813 N GLU A 51 58.977 -75.768 -2.833 1.00 9.43 N ATOM 814 CA GLU A 51 59.960 -76.186 -3.846 1.00 11.90 C ATOM 815 C GLU A 51 60.216 -77.697 -3.825 1.00 11.49 C ATOM 816 O GLU A 51 60.062 -78.357 -2.799 1.00 9.88 O ATOM 817 CB GLU A 51 61.276 -75.432 -3.647 1.00 16.56 C ATOM 818 CG GLU A 51 61.076 -73.963 -4.025 1.00 26.06 C ATOM 819 CD GLU A 51 62.377 -73.190 -3.834 1.00 29.86 C ATOM 820 OE1 GLU A 51 63.254 -73.701 -3.159 1.00 32.13 O ATOM 821 OE2 GLU A 51 62.476 -72.097 -4.368 1.00 33.44 O ATOM 822 H GLU A 51 59.286 -75.529 -1.937 1.00 0.00 H ATOM 823 HA GLU A 51 59.564 -75.939 -4.820 1.00 0.00 H ATOM 824 HB2 GLU A 51 61.583 -75.515 -2.615 1.00 0.00 H ATOM 825 HB3 GLU A 51 62.033 -75.858 -4.289 1.00 0.00 H ATOM 826 HG2 GLU A 51 60.777 -73.914 -5.061 1.00 0.00 H ATOM 827 HG3 GLU A 51 60.302 -73.522 -3.414 1.00 0.00 H ATOM 828 N ASP A 52 60.569 -78.228 -5.001 1.00 12.71 N ATOM 829 CA ASP A 52 60.802 -79.668 -5.154 1.00 16.56 C ATOM 830 C ASP A 52 62.058 -80.166 -4.422 1.00 15.83 C ATOM 831 O ASP A 52 62.184 -81.363 -4.165 1.00 17.21 O ATOM 832 CB ASP A 52 60.908 -80.007 -6.642 1.00 21.05 C ATOM 833 CG ASP A 52 59.544 -79.858 -7.299 1.00 25.12 C ATOM 834 OD1 ASP A 52 58.614 -79.498 -6.599 1.00 28.37 O ATOM 835 OD2 ASP A 52 59.448 -80.107 -8.490 1.00 25.82 O ATOM 836 H ASP A 52 60.644 -77.658 -5.788 1.00 0.00 H ATOM 837 HA ASP A 52 59.967 -80.200 -4.744 1.00 0.00 H ATOM 838 HB2 ASP A 52 61.609 -79.343 -7.120 1.00 0.00 H ATOM 839 HB3 ASP A 52 61.242 -81.021 -6.754 1.00 0.00 H ATOM 840 N GLY A 53 62.988 -79.273 -4.098 1.00 15.00 N ATOM 841 CA GLY A 53 64.227 -79.680 -3.411 1.00 11.77 C ATOM 842 C GLY A 53 64.136 -79.554 -1.884 1.00 11.10 C ATOM 843 O GLY A 53 65.118 -79.811 -1.187 1.00 11.25 O ATOM 844 H GLY A 53 62.854 -78.331 -4.332 1.00 0.00 H ATOM 845 HA2 GLY A 53 64.447 -80.711 -3.657 1.00 0.00 H ATOM 846 HA3 GLY A 53 65.033 -79.058 -3.769 1.00 0.00 H ATOM 847 N ARG A 54 62.976 -79.170 -1.362 1.00 8.53 N ATOM 848 CA ARG A 54 62.807 -79.032 0.101 1.00 9.05 C ATOM 849 C ARG A 54 61.883 -80.128 0.668 1.00 8.96 C ATOM 850 O ARG A 54 61.164 -80.799 -0.081 1.00 11.60 O ATOM 851 CB ARG A 54 62.203 -77.665 0.410 1.00 7.97 C ATOM 852 CG ARG A 54 63.107 -76.508 -0.049 1.00 9.62 C ATOM 853 CD ARG A 54 64.494 -76.582 0.597 1.00 12.20 C ATOM 854 NE ARG A 54 65.177 -75.304 0.438 1.00 18.23 N ATOM 855 CZ ARG A 54 66.324 -75.052 1.060 1.00 22.08 C ATOM 856 NH1 ARG A 54 66.844 -75.943 1.859 1.00 25.50 N ATOM 857 NH2 ARG A 54 66.931 -73.914 0.870 1.00 23.38 N ATOM 858 H ARG A 54 62.214 -78.983 -1.956 1.00 0.00 H ATOM 859 HA ARG A 54 63.763 -79.119 0.591 1.00 0.00 H ATOM 860 HB2 ARG A 54 61.267 -77.589 -0.112 1.00 0.00 H ATOM 861 HB3 ARG A 54 62.028 -77.583 1.472 1.00 0.00 H ATOM 862 HG2 ARG A 54 63.188 -76.489 -1.126 1.00 0.00 H ATOM 863 HG3 ARG A 54 62.637 -75.581 0.245 1.00 0.00 H ATOM 864 HD2 ARG A 54 64.388 -76.798 1.649 1.00 0.00 H ATOM 865 HD3 ARG A 54 65.079 -77.356 0.125 1.00 0.00 H ATOM 866 HE ARG A 54 64.783 -74.616 -0.139 1.00 0.00 H ATOM 867 HH11 ARG A 54 66.381 -76.817 2.004 1.00 0.00 H ATOM 868 HH12 ARG A 54 67.706 -75.751 2.328 1.00 0.00 H ATOM 869 HH21 ARG A 54 66.533 -73.231 0.256 1.00 0.00 H ATOM 870 HH22 ARG A 54 67.794 -73.723 1.336 1.00 0.00 H ATOM 871 N THR A 55 61.908 -80.303 2.010 1.00 9.05 N ATOM 872 CA THR A 55 61.066 -81.317 2.683 1.00 9.03 C ATOM 873 C THR A 55 59.900 -80.681 3.444 1.00 8.15 C ATOM 874 O THR A 55 59.869 -79.476 3.686 1.00 5.91 O ATOM 875 CB THR A 55 61.857 -82.126 3.716 1.00 11.15 C ATOM 876 OG1 THR A 55 62.268 -81.273 4.776 1.00 11.95 O ATOM 877 CG2 THR A 55 63.087 -82.759 3.065 1.00 11.71 C ATOM 878 H THR A 55 62.496 -79.737 2.548 1.00 0.00 H ATOM 879 HA THR A 55 60.670 -81.990 1.949 1.00 0.00 H ATOM 880 HB THR A 55 61.222 -82.909 4.101 1.00 0.00 H ATOM 881 HG1 THR A 55 61.623 -80.566 4.854 1.00 0.00 H ATOM 882 HG21 THR A 55 62.820 -83.156 2.097 1.00 0.00 H ATOM 883 HG22 THR A 55 63.452 -83.561 3.694 1.00 0.00 H ATOM 884 HG23 THR A 55 63.859 -82.013 2.949 1.00 0.00 H ATOM 885 N LEU A 56 58.955 -81.544 3.844 1.00 6.91 N ATOM 886 CA LEU A 56 57.786 -81.099 4.617 1.00 8.29 C ATOM 887 C LEU A 56 58.218 -80.456 5.937 1.00 8.05 C ATOM 888 O LEU A 56 57.667 -79.429 6.333 1.00 10.17 O ATOM 889 CB LEU A 56 56.856 -82.282 4.941 1.00 6.60 C ATOM 890 CG LEU A 56 56.321 -82.937 3.663 1.00 7.73 C ATOM 891 CD1 LEU A 56 55.557 -84.208 4.042 1.00 9.85 C ATOM 892 CD2 LEU A 56 55.367 -81.984 2.933 1.00 8.64 C ATOM 893 H LEU A 56 59.050 -82.495 3.609 1.00 0.00 H ATOM 894 HA LEU A 56 57.238 -80.368 4.056 1.00 0.00 H ATOM 895 HB2 LEU A 56 57.408 -83.018 5.505 1.00 0.00 H ATOM 896 HB3 LEU A 56 56.026 -81.927 5.533 1.00 0.00 H ATOM 897 HG LEU A 56 57.150 -83.205 3.026 1.00 0.00 H ATOM 898 HD11 LEU A 56 56.215 -84.877 4.576 1.00 0.00 H ATOM 899 HD12 LEU A 56 55.199 -84.693 3.146 1.00 0.00 H ATOM 900 HD13 LEU A 56 54.718 -83.950 4.671 1.00 0.00 H ATOM 901 HD21 LEU A 56 54.795 -82.535 2.203 1.00 0.00 H ATOM 902 HD22 LEU A 56 55.927 -81.215 2.438 1.00 0.00 H ATOM 903 HD23 LEU A 56 54.694 -81.533 3.647 1.00 0.00 H ATOM 904 N SER A 57 59.184 -81.067 6.638 1.00 8.92 N ATOM 905 CA SER A 57 59.617 -80.513 7.921 1.00 9.00 C ATOM 906 C SER A 57 60.171 -79.099 7.774 1.00 9.44 C ATOM 907 O SER A 57 60.041 -78.281 8.685 1.00 10.91 O ATOM 908 CB SER A 57 60.647 -81.405 8.616 1.00 10.32 C ATOM 909 OG SER A 57 60.061 -82.651 8.947 1.00 13.59 O ATOM 910 H SER A 57 59.581 -81.894 6.317 1.00 0.00 H ATOM 911 HA SER A 57 58.742 -80.442 8.549 1.00 0.00 H ATOM 912 HB2 SER A 57 61.480 -81.571 7.956 1.00 0.00 H ATOM 913 HB3 SER A 57 60.996 -80.907 9.509 1.00 0.00 H ATOM 914 HG SER A 57 59.788 -82.616 9.866 1.00 0.00 H ATOM 915 N ASP A 58 60.789 -78.813 6.645 1.00 9.11 N ATOM 916 CA ASP A 58 61.354 -77.488 6.427 1.00 7.91 C ATOM 917 C ASP A 58 60.264 -76.419 6.470 1.00 9.12 C ATOM 918 O ASP A 58 60.530 -75.268 6.815 1.00 8.61 O ATOM 919 CB ASP A 58 62.070 -77.444 5.074 1.00 8.41 C ATOM 920 CG ASP A 58 63.339 -78.288 5.124 1.00 11.50 C ATOM 921 OD1 ASP A 58 63.813 -78.546 6.218 1.00 10.05 O ATOM 922 OD2 ASP A 58 63.819 -78.662 4.067 1.00 11.70 O ATOM 923 H ASP A 58 60.877 -79.503 5.949 1.00 0.00 H ATOM 924 HA ASP A 58 62.073 -77.283 7.205 1.00 0.00 H ATOM 925 HB2 ASP A 58 61.415 -77.823 4.304 1.00 0.00 H ATOM 926 HB3 ASP A 58 62.330 -76.426 4.828 1.00 0.00 H ATOM 927 N TYR A 59 59.032 -76.801 6.117 1.00 7.97 N ATOM 928 CA TYR A 59 57.909 -75.854 6.120 1.00 8.45 C ATOM 929 C TYR A 59 57.046 -75.998 7.372 1.00 10.98 C ATOM 930 O TYR A 59 55.928 -75.486 7.423 1.00 12.95 O ATOM 931 CB TYR A 59 57.018 -76.065 4.898 1.00 7.94 C ATOM 932 CG TYR A 59 57.756 -75.633 3.661 1.00 6.91 C ATOM 933 CD1 TYR A 59 57.809 -74.279 3.311 1.00 4.59 C ATOM 934 CD2 TYR A 59 58.389 -76.587 2.864 1.00 6.98 C ATOM 935 CE1 TYR A 59 58.498 -73.882 2.159 1.00 5.39 C ATOM 936 CE2 TYR A 59 59.074 -76.193 1.717 1.00 6.52 C ATOM 937 CZ TYR A 59 59.130 -74.841 1.361 1.00 6.76 C ATOM 938 OH TYR A 59 59.811 -74.454 0.225 1.00 7.63 O ATOM 939 H TYR A 59 58.872 -77.733 5.859 1.00 0.00 H ATOM 940 HA TYR A 59 58.298 -74.846 6.107 1.00 0.00 H ATOM 941 HB2 TYR A 59 56.756 -77.110 4.813 1.00 0.00 H ATOM 942 HB3 TYR A 59 56.119 -75.476 5.005 1.00 0.00 H ATOM 943 HD1 TYR A 59 57.318 -73.541 3.928 1.00 0.00 H ATOM 944 HD2 TYR A 59 58.348 -77.631 3.137 1.00 0.00 H ATOM 945 HE1 TYR A 59 58.540 -72.838 1.886 1.00 0.00 H ATOM 946 HE2 TYR A 59 59.551 -76.930 1.106 1.00 0.00 H ATOM 947 HH TYR A 59 60.559 -75.045 0.111 1.00 0.00 H ATOM 948 N ASN A 60 57.567 -76.696 8.385 1.00 12.38 N ATOM 949 CA ASN A 60 56.850 -76.910 9.638 1.00 13.94 C ATOM 950 C ASN A 60 55.430 -77.426 9.400 1.00 14.16 C ATOM 951 O ASN A 60 54.495 -77.045 10.103 1.00 14.26 O ATOM 952 CB ASN A 60 56.813 -75.611 10.449 1.00 19.23 C ATOM 953 CG ASN A 60 56.066 -75.814 11.764 1.00 22.65 C ATOM 954 OD1 ASN A 60 54.895 -75.453 11.875 1.00 25.45 O ATOM 955 ND2 ASN A 60 56.677 -76.374 12.772 1.00 24.09 N ATOM 956 H ASN A 60 58.456 -77.081 8.287 1.00 0.00 H ATOM 957 HA ASN A 60 57.393 -77.654 10.200 1.00 0.00 H ATOM 958 HB2 ASN A 60 57.827 -75.303 10.666 1.00 0.00 H ATOM 959 HB3 ASN A 60 56.326 -74.849 9.861 1.00 0.00 H ATOM 960 HD21 ASN A 60 57.609 -76.661 12.681 1.00 0.00 H ATOM 961 HD22 ASN A 60 56.204 -76.504 13.620 1.00 0.00 H ATOM 962 N ILE A 61 55.279 -78.319 8.425 1.00 11.08 N ATOM 963 CA ILE A 61 53.969 -78.903 8.140 1.00 11.78 C ATOM 964 C ILE A 61 53.735 -80.036 9.137 1.00 13.74 C ATOM 965 O ILE A 61 54.552 -80.950 9.254 1.00 14.60 O ATOM 966 CB ILE A 61 53.925 -79.377 6.679 1.00 11.80 C ATOM 967 CG1 ILE A 61 54.004 -78.146 5.773 1.00 11.56 C ATOM 968 CG2 ILE A 61 52.620 -80.123 6.396 1.00 13.29 C ATOM 969 CD1 ILE A 61 54.195 -78.568 4.313 1.00 11.42 C ATOM 970 H ILE A 61 56.062 -78.614 7.913 1.00 0.00 H ATOM 971 HA ILE A 61 53.209 -78.150 8.301 1.00 0.00 H ATOM 972 HB ILE A 61 54.767 -80.025 6.487 1.00 0.00 H ATOM 973 HG12 ILE A 61 53.089 -77.579 5.864 1.00 0.00 H ATOM 974 HG13 ILE A 61 54.836 -77.531 6.078 1.00 0.00 H ATOM 975 HG21 ILE A 61 51.791 -79.451 6.542 1.00 0.00 H ATOM 976 HG22 ILE A 61 52.526 -80.967 7.063 1.00 0.00 H ATOM 977 HG23 ILE A 61 52.621 -80.473 5.373 1.00 0.00 H ATOM 978 HD11 ILE A 61 53.517 -79.374 4.077 1.00 0.00 H ATOM 979 HD12 ILE A 61 55.212 -78.899 4.165 1.00 0.00 H ATOM 980 HD13 ILE A 61 53.992 -77.727 3.667 1.00 0.00 H ATOM 981 N GLN A 62 52.633 -79.942 9.895 1.00 13.97 N ATOM 982 CA GLN A 62 52.302 -80.924 10.937 1.00 15.52 C ATOM 983 C GLN A 62 51.121 -81.815 10.541 1.00 13.94 C ATOM 984 O GLN A 62 50.446 -81.576 9.539 1.00 12.15 O ATOM 985 CB GLN A 62 51.965 -80.160 12.219 1.00 19.53 C ATOM 986 CG GLN A 62 53.238 -79.526 12.784 1.00 26.38 C ATOM 987 CD GLN A 62 52.898 -78.671 14.000 1.00 30.61 C ATOM 988 OE1 GLN A 62 51.858 -78.013 14.027 1.00 33.23 O ATOM 989 NE2 GLN A 62 53.718 -78.643 15.016 1.00 32.71 N ATOM 990 H GLN A 62 52.043 -79.171 9.772 1.00 0.00 H ATOM 991 HA GLN A 62 53.165 -81.550 11.109 1.00 0.00 H ATOM 992 HB2 GLN A 62 51.246 -79.386 11.994 1.00 0.00 H ATOM 993 HB3 GLN A 62 51.549 -80.840 12.947 1.00 0.00 H ATOM 994 HG2 GLN A 62 53.927 -80.305 13.075 1.00 0.00 H ATOM 995 HG3 GLN A 62 53.696 -78.905 12.028 1.00 0.00 H ATOM 996 HE21 GLN A 62 54.544 -79.169 14.993 1.00 0.00 H ATOM 997 HE22 GLN A 62 53.506 -78.097 15.802 1.00 0.00 H ATOM 998 N LYS A 63 50.912 -82.863 11.338 1.00 11.73 N ATOM 999 CA LYS A 63 49.831 -83.802 11.040 1.00 11.97 C ATOM 1000 C LYS A 63 48.501 -83.081 10.830 1.00 10.41 C ATOM 1001 O LYS A 63 48.194 -82.098 11.505 1.00 9.59 O ATOM 1002 CB LYS A 63 49.642 -84.852 12.138 1.00 13.73 C ATOM 1003 CG LYS A 63 49.325 -84.148 13.460 1.00 16.98 C ATOM 1004 CD LYS A 63 49.346 -85.165 14.603 1.00 20.19 C ATOM 1005 CE LYS A 63 48.790 -84.517 15.872 1.00 23.42 C ATOM 1006 NZ LYS A 63 49.039 -85.412 17.037 1.00 25.97 N ATOM 1007 H LYS A 63 51.509 -83.018 12.097 1.00 0.00 H ATOM 1008 HA LYS A 63 50.085 -84.329 10.130 1.00 0.00 H ATOM 1009 HB2 LYS A 63 48.825 -85.507 11.872 1.00 0.00 H ATOM 1010 HB3 LYS A 63 50.548 -85.430 12.250 1.00 0.00 H ATOM 1011 HG2 LYS A 63 50.066 -83.384 13.645 1.00 0.00 H ATOM 1012 HG3 LYS A 63 48.347 -83.695 13.401 1.00 0.00 H ATOM 1013 HD2 LYS A 63 48.738 -86.018 14.337 1.00 0.00 H ATOM 1014 HD3 LYS A 63 50.361 -85.488 14.781 1.00 0.00 H ATOM 1015 HE2 LYS A 63 49.279 -83.568 16.036 1.00 0.00 H ATOM 1016 HE3 LYS A 63 47.727 -84.359 15.760 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 50.055 -85.627 17.098 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 48.503 -86.296 16.916 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 48.735 -84.938 17.911 1.00 0.00 H ATOM 1020 N GLU A 64 47.730 -83.585 9.867 1.00 10.04 N ATOM 1021 CA GLU A 64 46.428 -83.016 9.511 1.00 10.94 C ATOM 1022 C GLU A 64 46.549 -81.632 8.887 1.00 9.74 C ATOM 1023 O GLU A 64 45.577 -80.878 8.857 1.00 9.42 O ATOM 1024 CB GLU A 64 45.440 -82.945 10.682 1.00 18.31 C ATOM 1025 CG GLU A 64 45.169 -84.368 11.180 1.00 24.16 C ATOM 1026 CD GLU A 64 44.272 -85.114 10.199 1.00 29.00 C ATOM 1027 OE1 GLU A 64 43.596 -84.454 9.427 1.00 31.72 O ATOM 1028 OE2 GLU A 64 44.276 -86.333 10.233 1.00 32.61 O ATOM 1029 H GLU A 64 48.054 -84.364 9.367 1.00 0.00 H ATOM 1030 HA GLU A 64 45.989 -83.616 8.729 1.00 0.00 H ATOM 1031 HB2 GLU A 64 45.865 -82.357 11.484 1.00 0.00 H ATOM 1032 HB3 GLU A 64 44.518 -82.496 10.349 1.00 0.00 H ATOM 1033 HG2 GLU A 64 46.110 -84.890 11.281 1.00 0.00 H ATOM 1034 HG3 GLU A 64 44.703 -84.350 12.154 1.00 0.00 H ATOM 1035 N SER A 65 47.706 -81.324 8.320 1.00 6.85 N ATOM 1036 CA SER A 65 47.898 -80.063 7.620 1.00 6.90 C ATOM 1037 C SER A 65 47.249 -80.182 6.250 1.00 4.72 C ATOM 1038 O SER A 65 47.210 -81.265 5.665 1.00 3.91 O ATOM 1039 CB SER A 65 49.386 -79.764 7.473 1.00 7.28 C ATOM 1040 OG SER A 65 49.926 -79.403 8.736 1.00 10.56 O ATOM 1041 H SER A 65 48.433 -81.980 8.353 1.00 0.00 H ATOM 1042 HA SER A 65 47.422 -79.258 8.160 1.00 0.00 H ATOM 1043 HB2 SER A 65 49.891 -80.646 7.115 1.00 0.00 H ATOM 1044 HB3 SER A 65 49.519 -78.962 6.759 1.00 0.00 H ATOM 1045 HG SER A 65 49.217 -79.439 9.383 1.00 0.00 H ATOM 1046 N THR A 66 46.744 -79.059 5.731 1.00 4.48 N ATOM 1047 CA THR A 66 46.102 -79.042 4.416 1.00 3.80 C ATOM 1048 C THR A 66 46.974 -78.275 3.421 1.00 4.60 C ATOM 1049 O THR A 66 47.327 -77.117 3.643 1.00 5.33 O ATOM 1050 CB THR A 66 44.727 -78.372 4.501 1.00 2.85 C ATOM 1051 OG1 THR A 66 43.905 -79.094 5.407 1.00 2.15 O ATOM 1052 CG2 THR A 66 44.072 -78.365 3.117 1.00 3.40 C ATOM 1053 H THR A 66 46.808 -78.224 6.236 1.00 0.00 H ATOM 1054 HA THR A 66 45.977 -80.056 4.052 1.00 0.00 H ATOM 1055 HB THR A 66 44.842 -77.356 4.844 1.00 0.00 H ATOM 1056 HG1 THR A 66 44.330 -79.081 6.267 1.00 0.00 H ATOM 1057 HG21 THR A 66 44.201 -79.332 2.652 1.00 0.00 H ATOM 1058 HG22 THR A 66 44.534 -77.606 2.503 1.00 0.00 H ATOM 1059 HG23 THR A 66 43.016 -78.153 3.218 1.00 0.00 H ATOM 1060 N LEU A 67 47.279 -78.934 2.307 1.00 4.17 N ATOM 1061 CA LEU A 67 48.069 -78.348 1.225 1.00 3.85 C ATOM 1062 C LEU A 67 47.110 -77.992 0.096 1.00 3.80 C ATOM 1063 O LEU A 67 46.014 -78.538 -0.003 1.00 5.54 O ATOM 1064 CB LEU A 67 49.106 -79.375 0.725 1.00 7.18 C ATOM 1065 CG LEU A 67 50.427 -79.229 1.483 1.00 9.67 C ATOM 1066 CD1 LEU A 67 50.200 -79.400 2.986 1.00 8.12 C ATOM 1067 CD2 LEU A 67 51.418 -80.288 0.989 1.00 11.66 C ATOM 1068 H LEU A 67 46.932 -79.840 2.182 1.00 0.00 H ATOM 1069 HA LEU A 67 48.561 -77.450 1.572 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.720 -80.370 0.883 1.00 0.00 H ATOM 1071 HB3 LEU A 67 49.289 -79.229 -0.332 1.00 0.00 H ATOM 1072 HG LEU A 67 50.828 -78.257 1.286 1.00 0.00 H ATOM 1073 HD11 LEU A 67 51.150 -79.348 3.500 1.00 0.00 H ATOM 1074 HD12 LEU A 67 49.740 -80.358 3.175 1.00 0.00 H ATOM 1075 HD13 LEU A 67 49.556 -78.614 3.346 1.00 0.00 H ATOM 1076 HD21 LEU A 67 50.915 -81.237 0.888 1.00 0.00 H ATOM 1077 HD22 LEU A 67 52.229 -80.383 1.697 1.00 0.00 H ATOM 1078 HD23 LEU A 67 51.814 -79.988 0.030 1.00 0.00 H ATOM 1079 N HIS A 68 47.544 -77.067 -0.762 1.00 2.94 N ATOM 1080 CA HIS A 68 46.741 -76.636 -1.903 1.00 4.17 C ATOM 1081 C HIS A 68 47.462 -77.006 -3.195 1.00 5.32 C ATOM 1082 O HIS A 68 48.654 -76.733 -3.347 1.00 7.70 O ATOM 1083 CB HIS A 68 46.534 -75.120 -1.859 1.00 5.57 C ATOM 1084 CG HIS A 68 45.698 -74.749 -0.667 1.00 9.95 C ATOM 1085 ND1 HIS A 68 46.265 -74.448 0.560 1.00 13.74 N ATOM 1086 CD2 HIS A 68 44.342 -74.617 -0.497 1.00 12.79 C ATOM 1087 CE1 HIS A 68 45.266 -74.151 1.407 1.00 14.75 C ATOM 1088 NE2 HIS A 68 44.071 -74.239 0.816 1.00 16.30 N ATOM 1089 H HIS A 68 48.427 -76.666 -0.632 1.00 0.00 H ATOM 1090 HA HIS A 68 45.780 -77.133 -1.880 1.00 0.00 H ATOM 1091 HB2 HIS A 68 47.496 -74.635 -1.780 1.00 0.00 H ATOM 1092 HB3 HIS A 68 46.049 -74.793 -2.765 1.00 0.00 H ATOM 1093 HD1 HIS A 68 47.222 -74.450 0.771 1.00 0.00 H ATOM 1094 HD2 HIS A 68 43.599 -74.783 -1.263 1.00 0.00 H ATOM 1095 HE1 HIS A 68 45.413 -73.869 2.439 1.00 0.00 H ATOM 1096 N LEU A 69 46.737 -77.625 -4.128 1.00 5.29 N ATOM 1097 CA LEU A 69 47.313 -78.031 -5.412 1.00 3.97 C ATOM 1098 C LEU A 69 46.782 -77.129 -6.514 1.00 5.07 C ATOM 1099 O LEU A 69 45.578 -76.889 -6.612 1.00 4.34 O ATOM 1100 CB LEU A 69 46.939 -79.490 -5.734 1.00 6.08 C ATOM 1101 CG LEU A 69 47.341 -79.894 -7.162 1.00 7.37 C ATOM 1102 CD1 LEU A 69 48.851 -79.758 -7.362 1.00 6.87 C ATOM 1103 CD2 LEU A 69 46.939 -81.354 -7.390 1.00 9.96 C ATOM 1104 H LEU A 69 45.795 -77.816 -3.950 1.00 0.00 H ATOM 1105 HA LEU A 69 48.389 -77.938 -5.376 1.00 0.00 H ATOM 1106 HB2 LEU A 69 47.423 -80.136 -5.021 1.00 0.00 H ATOM 1107 HB3 LEU A 69 45.870 -79.610 -5.627 1.00 0.00 H ATOM 1108 HG LEU A 69 46.826 -79.274 -7.875 1.00 0.00 H ATOM 1109 HD11 LEU A 69 49.130 -80.251 -8.281 1.00 0.00 H ATOM 1110 HD12 LEU A 69 49.368 -80.219 -6.537 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.118 -78.714 -7.422 1.00 0.00 H ATOM 1112 HD21 LEU A 69 47.573 -81.999 -6.800 1.00 0.00 H ATOM 1113 HD22 LEU A 69 47.051 -81.599 -8.436 1.00 0.00 H ATOM 1114 HD23 LEU A 69 45.910 -81.494 -7.095 1.00 0.00 H ATOM 1115 N VAL A 70 47.697 -76.645 -7.363 1.00 4.29 N ATOM 1116 CA VAL A 70 47.367 -75.784 -8.493 1.00 6.26 C ATOM 1117 C VAL A 70 47.830 -76.481 -9.766 1.00 9.22 C ATOM 1118 O VAL A 70 48.899 -77.091 -9.814 1.00 9.36 O ATOM 1119 CB VAL A 70 48.066 -74.433 -8.293 1.00 8.69 C ATOM 1120 CG1 VAL A 70 48.362 -73.741 -9.632 1.00 9.76 C ATOM 1121 CG2 VAL A 70 47.204 -73.512 -7.441 1.00 8.54 C ATOM 1122 H VAL A 70 48.631 -76.882 -7.236 1.00 0.00 H ATOM 1123 HA VAL A 70 46.299 -75.655 -8.549 1.00 0.00 H ATOM 1124 HB VAL A 70 48.971 -74.617 -7.764 1.00 0.00 H ATOM 1125 HG11 VAL A 70 49.151 -74.269 -10.146 1.00 0.00 H ATOM 1126 HG12 VAL A 70 48.672 -72.722 -9.450 1.00 0.00 H ATOM 1127 HG13 VAL A 70 47.471 -73.742 -10.242 1.00 0.00 H ATOM 1128 HG21 VAL A 70 46.860 -74.051 -6.572 1.00 0.00 H ATOM 1129 HG22 VAL A 70 46.360 -73.170 -8.018 1.00 0.00 H ATOM 1130 HG23 VAL A 70 47.800 -72.667 -7.128 1.00 0.00 H ATOM 1131 N LEU A 71 46.987 -76.392 -10.781 1.00 12.71 N ATOM 1132 CA LEU A 71 47.249 -77.019 -12.078 1.00 16.06 C ATOM 1133 C LEU A 71 47.777 -76.005 -13.086 1.00 18.09 C ATOM 1134 O LEU A 71 47.197 -74.936 -13.276 1.00 19.26 O ATOM 1135 CB LEU A 71 45.963 -77.647 -12.621 1.00 17.10 C ATOM 1136 CG LEU A 71 45.445 -78.714 -11.648 1.00 19.37 C ATOM 1137 CD1 LEU A 71 44.103 -79.245 -12.161 1.00 17.51 C ATOM 1138 CD2 LEU A 71 46.453 -79.874 -11.539 1.00 19.57 C ATOM 1139 H LEU A 71 46.157 -75.896 -10.648 1.00 0.00 H ATOM 1140 HA LEU A 71 47.989 -77.796 -11.957 1.00 0.00 H ATOM 1141 HB2 LEU A 71 45.214 -76.878 -12.742 1.00 0.00 H ATOM 1142 HB3 LEU A 71 46.164 -78.105 -13.578 1.00 0.00 H ATOM 1143 HG LEU A 71 45.302 -78.267 -10.674 1.00 0.00 H ATOM 1144 HD11 LEU A 71 43.399 -78.430 -12.239 1.00 0.00 H ATOM 1145 HD12 LEU A 71 43.721 -79.985 -11.473 1.00 0.00 H ATOM 1146 HD13 LEU A 71 44.242 -79.696 -13.133 1.00 0.00 H ATOM 1147 HD21 LEU A 71 45.941 -80.777 -11.235 1.00 0.00 H ATOM 1148 HD22 LEU A 71 47.204 -79.631 -10.803 1.00 0.00 H ATOM 1149 HD23 LEU A 71 46.928 -80.039 -12.496 1.00 0.00 H ATOM 1150 N ARG A 72 48.879 -76.365 -13.735 1.00 21.47 N ATOM 1151 CA ARG A 72 49.507 -75.512 -14.744 1.00 25.83 C ATOM 1152 C ARG A 72 49.254 -76.084 -16.135 1.00 27.74 C ATOM 1153 O ARG A 72 49.352 -77.292 -16.342 1.00 30.65 O ATOM 1154 CB ARG A 72 51.013 -75.454 -14.485 1.00 28.49 C ATOM 1155 CG ARG A 72 51.694 -74.595 -15.550 1.00 31.79 C ATOM 1156 CD ARG A 72 53.164 -74.410 -15.177 1.00 34.05 C ATOM 1157 NE ARG A 72 53.862 -75.690 -15.217 1.00 35.08 N ATOM 1158 CZ ARG A 72 55.136 -75.791 -14.846 1.00 34.67 C ATOM 1159 NH1 ARG A 72 56.088 -75.561 -15.709 1.00 35.02 N ATOM 1160 NH2 ARG A 72 55.434 -76.120 -13.619 1.00 34.97 N ATOM 1161 H ARG A 72 49.281 -77.236 -13.537 1.00 0.00 H ATOM 1162 HA ARG A 72 49.100 -74.512 -14.688 1.00 0.00 H ATOM 1163 HB2 ARG A 72 51.191 -75.024 -13.510 1.00 0.00 H ATOM 1164 HB3 ARG A 72 51.420 -76.451 -14.517 1.00 0.00 H ATOM 1165 HG2 ARG A 72 51.625 -75.085 -16.511 1.00 0.00 H ATOM 1166 HG3 ARG A 72 51.213 -73.630 -15.600 1.00 0.00 H ATOM 1167 HD2 ARG A 72 53.627 -73.730 -15.873 1.00 0.00 H ATOM 1168 HD3 ARG A 72 53.227 -73.999 -14.180 1.00 0.00 H ATOM 1169 HE ARG A 72 53.385 -76.490 -15.523 1.00 0.00 H ATOM 1170 HH11 ARG A 72 55.861 -75.309 -16.649 1.00 0.00 H ATOM 1171 HH12 ARG A 72 57.045 -75.637 -15.428 1.00 0.00 H ATOM 1172 HH21 ARG A 72 54.705 -76.295 -12.957 1.00 0.00 H ATOM 1173 HH22 ARG A 72 56.391 -76.196 -13.340 1.00 0.00 H ATOM 1174 N LEU A 73 48.924 -75.212 -17.086 0.45 28.93 N ATOM 1175 CA LEU A 73 48.655 -75.637 -18.465 0.45 30.76 C ATOM 1176 C LEU A 73 49.520 -74.849 -19.443 0.45 32.18 C ATOM 1177 O LEU A 73 49.790 -73.667 -19.234 0.45 32.31 O ATOM 1178 CB LEU A 73 47.177 -75.411 -18.792 0.45 30.53 C ATOM 1179 CG LEU A 73 46.300 -76.344 -17.941 0.45 30.16 C ATOM 1180 CD1 LEU A 73 44.838 -75.904 -18.068 0.45 29.57 C ATOM 1181 CD2 LEU A 73 46.435 -77.802 -18.420 0.45 29.11 C ATOM 1182 H LEU A 73 48.858 -74.261 -16.859 1.00 0.00 H ATOM 1183 HA LEU A 73 48.883 -76.687 -18.575 1.00 0.00 H ATOM 1184 HB2 LEU A 73 46.919 -74.384 -18.575 1.00 0.00 H ATOM 1185 HB3 LEU A 73 47.004 -75.608 -19.839 1.00 0.00 H ATOM 1186 HG LEU A 73 46.607 -76.275 -16.906 1.00 0.00 H ATOM 1187 HD11 LEU A 73 44.216 -76.542 -17.457 1.00 0.00 H ATOM 1188 HD12 LEU A 73 44.528 -75.979 -19.100 1.00 0.00 H ATOM 1189 HD13 LEU A 73 44.740 -74.881 -17.736 1.00 0.00 H ATOM 1190 HD21 LEU A 73 47.312 -78.249 -17.976 1.00 0.00 H ATOM 1191 HD22 LEU A 73 46.523 -77.830 -19.496 1.00 0.00 H ATOM 1192 HD23 LEU A 73 45.562 -78.366 -18.121 1.00 0.00 H ATOM 1193 N ARG A 74 49.954 -75.514 -20.515 0.45 33.82 N ATOM 1194 CA ARG A 74 50.794 -74.871 -21.530 0.45 35.33 C ATOM 1195 C ARG A 74 50.225 -75.123 -22.924 0.45 36.22 C ATOM 1196 O ARG A 74 49.921 -76.260 -23.284 0.45 36.70 O ATOM 1197 CB ARG A 74 52.222 -75.423 -21.444 0.45 36.91 C ATOM 1198 CG ARG A 74 53.114 -74.733 -22.482 0.45 38.62 C ATOM 1199 CD ARG A 74 54.537 -75.282 -22.379 0.45 39.75 C ATOM 1200 NE ARG A 74 55.129 -74.912 -21.097 0.45 41.13 N ATOM 1201 CZ ARG A 74 55.681 -73.717 -20.914 0.45 41.91 C ATOM 1202 NH1 ARG A 74 55.648 -72.830 -21.871 0.45 42.75 N ATOM 1203 NH2 ARG A 74 56.255 -73.430 -19.778 0.45 41.93 N ATOM 1204 H ARG A 74 49.706 -76.455 -20.626 1.00 0.00 H ATOM 1205 HA ARG A 74 50.822 -73.803 -21.355 1.00 0.00 H ATOM 1206 HB2 ARG A 74 52.616 -75.243 -20.454 1.00 0.00 H ATOM 1207 HB3 ARG A 74 52.206 -76.485 -21.637 1.00 0.00 H ATOM 1208 HG2 ARG A 74 52.731 -74.920 -23.474 1.00 0.00 H ATOM 1209 HG3 ARG A 74 53.127 -73.670 -22.296 1.00 0.00 H ATOM 1210 HD2 ARG A 74 54.512 -76.358 -22.461 1.00 0.00 H ATOM 1211 HD3 ARG A 74 55.136 -74.877 -23.183 1.00 0.00 H ATOM 1212 HE ARG A 74 55.119 -75.556 -20.359 1.00 0.00 H ATOM 1213 HH11 ARG A 74 55.207 -73.050 -22.742 1.00 0.00 H ATOM 1214 HH12 ARG A 74 56.062 -71.930 -21.734 1.00 0.00 H ATOM 1215 HH21 ARG A 74 56.281 -74.109 -19.045 1.00 0.00 H ATOM 1216 HH22 ARG A 74 56.670 -72.530 -19.641 1.00 0.00 H ATOM 1217 N GLY A 75 50.090 -74.053 -23.706 0.25 36.31 N ATOM 1218 CA GLY A 75 49.562 -74.162 -25.067 0.25 36.07 C ATOM 1219 C GLY A 75 50.698 -74.257 -26.081 0.25 36.16 C ATOM 1220 O GLY A 75 51.868 -74.098 -25.733 0.25 36.26 O ATOM 1221 H GLY A 75 50.353 -73.174 -23.364 1.00 0.00 H ATOM 1222 HA2 GLY A 75 48.938 -75.042 -25.146 1.00 0.00 H ATOM 1223 HA3 GLY A 75 48.969 -73.287 -25.287 1.00 0.00 H ATOM 1224 N GLY A 76 50.346 -74.514 -27.338 0.25 36.05 N ATOM 1225 CA GLY A 76 51.345 -74.626 -28.396 0.25 36.19 C ATOM 1226 C GLY A 76 51.730 -73.251 -28.931 0.25 36.20 C ATOM 1227 O GLY A 76 51.035 -72.762 -29.806 1.00 0.00 O ATOM 1228 OXT GLY A 76 52.715 -72.708 -28.459 1.00 0.00 O ATOM 1229 H GLY A 76 49.398 -74.630 -27.558 1.00 0.00 H ATOM 1230 HA2 GLY A 76 52.226 -75.116 -28.004 1.00 0.00 H ATOM 1231 HA3 GLY A 76 50.941 -75.217 -29.204 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MODEL 5 ATOM 1 N MSE A 1 53.726 -88.517 9.362 1.00 9.67 N ATOM 2 CA MSE A 1 52.381 -87.906 9.564 1.00 10.38 C ATOM 3 C MSE A 1 51.600 -87.939 8.255 1.00 9.62 C ATOM 4 O MSE A 1 52.184 -87.930 7.172 1.00 9.62 O ATOM 5 CB MSE A 1 52.547 -86.459 10.032 1.00 13.77 C ATOM 6 CG MSE A 1 53.368 -85.671 9.011 1.00 16.29 C ATOM 7 SD MSE A 1 53.795 -84.057 9.716 1.00 17.17 S ATOM 8 CE MSE A 1 53.641 -83.079 8.201 1.00 16.11 C ATOM 9 H1 MSE A 1 53.617 -89.519 9.109 1.00 0.00 H ATOM 10 H2 MSE A 1 54.277 -88.437 10.241 1.00 0.00 H ATOM 11 H3 MSE A 1 54.221 -88.020 8.595 1.00 0.00 H ATOM 12 HA MSE A 1 51.847 -88.466 10.317 1.00 0.00 H ATOM 13 HB2 MSE A 1 51.573 -86.004 10.134 1.00 0.00 H ATOM 14 HB3 MSE A 1 53.052 -86.444 10.983 1.00 0.00 H ATOM 15 HG2 MSE A 1 54.273 -86.215 8.782 1.00 0.00 H ATOM 16 HG3 MSE A 1 52.792 -85.532 8.109 1.00 0.00 H ATOM 17 HE1 MSE A 1 52.651 -83.214 7.786 1.00 0.00 H ATOM 18 HE2 MSE A 1 54.377 -83.405 7.483 1.00 0.00 H ATOM 19 HE3 MSE A 1 53.801 -82.035 8.431 1.00 0.00 H ATOM 20 N GLN A 2 50.273 -87.975 8.361 1.00 9.27 N ATOM 21 CA GLN A 2 49.411 -88.007 7.178 1.00 9.07 C ATOM 22 C GLN A 2 48.888 -86.612 6.866 1.00 8.72 C ATOM 23 O GLN A 2 48.544 -85.841 7.765 1.00 8.22 O ATOM 24 CB GLN A 2 48.226 -88.947 7.415 1.00 14.46 C ATOM 25 CG GLN A 2 48.711 -90.398 7.414 1.00 17.01 C ATOM 26 CD GLN A 2 47.588 -91.326 7.863 1.00 20.10 C ATOM 27 OE1 GLN A 2 47.711 -92.547 7.757 1.00 21.89 O ATOM 28 NE2 GLN A 2 46.488 -90.820 8.351 1.00 19.49 N ATOM 29 H GLN A 2 49.873 -87.991 9.256 1.00 0.00 H ATOM 30 HA GLN A 2 49.981 -88.381 6.338 1.00 0.00 H ATOM 31 HB2 GLN A 2 47.774 -88.718 8.369 1.00 0.00 H ATOM 32 HB3 GLN A 2 47.497 -88.812 6.630 1.00 0.00 H ATOM 33 HG2 GLN A 2 49.022 -90.670 6.416 1.00 0.00 H ATOM 34 HG3 GLN A 2 49.548 -90.497 8.090 1.00 0.00 H ATOM 35 HE21 GLN A 2 46.387 -89.849 8.428 1.00 0.00 H ATOM 36 HE22 GLN A 2 45.764 -91.413 8.641 1.00 0.00 H ATOM 37 N ILE A 3 48.804 -86.316 5.569 1.00 5.87 N ATOM 38 CA ILE A 3 48.293 -85.035 5.091 1.00 5.07 C ATOM 39 C ILE A 3 47.236 -85.287 4.018 1.00 4.01 C ATOM 40 O ILE A 3 47.099 -86.408 3.523 1.00 4.61 O ATOM 41 CB ILE A 3 49.430 -84.149 4.561 1.00 6.55 C ATOM 42 CG1 ILE A 3 50.085 -84.757 3.313 1.00 4.72 C ATOM 43 CG2 ILE A 3 50.494 -83.990 5.652 1.00 5.58 C ATOM 44 CD1 ILE A 3 50.940 -83.682 2.639 1.00 10.83 C ATOM 45 H ILE A 3 49.070 -86.987 4.908 1.00 0.00 H ATOM 46 HA ILE A 3 47.811 -84.508 5.905 1.00 0.00 H ATOM 47 HB ILE A 3 49.027 -83.174 4.320 1.00 0.00 H ATOM 48 HG12 ILE A 3 50.710 -85.590 3.601 1.00 0.00 H ATOM 49 HG13 ILE A 3 49.331 -85.092 2.620 1.00 0.00 H ATOM 50 HG21 ILE A 3 50.911 -84.957 5.893 1.00 0.00 H ATOM 51 HG22 ILE A 3 50.044 -83.563 6.536 1.00 0.00 H ATOM 52 HG23 ILE A 3 51.279 -83.338 5.298 1.00 0.00 H ATOM 53 HD11 ILE A 3 50.299 -82.889 2.283 1.00 0.00 H ATOM 54 HD12 ILE A 3 51.477 -84.114 1.808 1.00 0.00 H ATOM 55 HD13 ILE A 3 51.643 -83.280 3.355 1.00 0.00 H ATOM 56 N PHE A 4 46.492 -84.237 3.659 1.00 4.55 N ATOM 57 CA PHE A 4 45.446 -84.359 2.635 1.00 4.68 C ATOM 58 C PHE A 4 45.659 -83.344 1.517 1.00 5.30 C ATOM 59 O PHE A 4 45.967 -82.192 1.777 1.00 5.58 O ATOM 60 CB PHE A 4 44.076 -84.116 3.272 1.00 4.83 C ATOM 61 CG PHE A 4 43.798 -85.186 4.302 1.00 7.97 C ATOM 62 CD1 PHE A 4 43.151 -86.368 3.923 1.00 8.34 C ATOM 63 CD2 PHE A 4 44.185 -84.996 5.635 1.00 6.69 C ATOM 64 CE1 PHE A 4 42.890 -87.361 4.875 1.00 10.61 C ATOM 65 CE2 PHE A 4 43.924 -85.990 6.587 1.00 9.10 C ATOM 66 CZ PHE A 4 43.277 -87.172 6.207 1.00 8.90 C ATOM 67 H PHE A 4 46.664 -83.364 4.056 1.00 0.00 H ATOM 68 HA PHE A 4 45.462 -85.353 2.214 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.065 -83.148 3.747 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.314 -84.144 2.514 1.00 0.00 H ATOM 71 HD1 PHE A 4 42.853 -86.515 2.896 1.00 0.00 H ATOM 72 HD2 PHE A 4 44.684 -84.084 5.928 1.00 0.00 H ATOM 73 HE1 PHE A 4 42.391 -88.273 4.582 1.00 0.00 H ATOM 74 HE2 PHE A 4 44.221 -85.845 7.615 1.00 0.00 H ATOM 75 HZ PHE A 4 43.076 -87.938 6.942 1.00 0.00 H ATOM 76 N VAL A 5 45.450 -83.774 0.268 1.00 4.44 N ATOM 77 CA VAL A 5 45.575 -82.871 -0.885 1.00 3.87 C ATOM 78 C VAL A 5 44.246 -82.848 -1.635 1.00 4.93 C ATOM 79 O VAL A 5 43.754 -83.890 -2.060 1.00 6.84 O ATOM 80 CB VAL A 5 46.685 -83.330 -1.836 1.00 2.99 C ATOM 81 CG1 VAL A 5 46.823 -82.307 -2.972 1.00 5.28 C ATOM 82 CG2 VAL A 5 48.018 -83.407 -1.080 1.00 9.13 C ATOM 83 H VAL A 5 45.174 -84.700 0.116 1.00 0.00 H ATOM 84 HA VAL A 5 45.806 -81.872 -0.542 1.00 0.00 H ATOM 85 HB VAL A 5 46.436 -84.298 -2.245 1.00 0.00 H ATOM 86 HG11 VAL A 5 45.974 -82.387 -3.636 1.00 0.00 H ATOM 87 HG12 VAL A 5 47.730 -82.503 -3.526 1.00 0.00 H ATOM 88 HG13 VAL A 5 46.863 -81.311 -2.559 1.00 0.00 H ATOM 89 HG21 VAL A 5 48.736 -83.953 -1.673 1.00 0.00 H ATOM 90 HG22 VAL A 5 47.869 -83.914 -0.139 1.00 0.00 H ATOM 91 HG23 VAL A 5 48.389 -82.406 -0.896 1.00 0.00 H ATOM 92 N LYS A 6 43.679 -81.656 -1.826 1.00 6.04 N ATOM 93 CA LYS A 6 42.414 -81.528 -2.562 1.00 6.12 C ATOM 94 C LYS A 6 42.677 -81.087 -4.002 1.00 6.57 C ATOM 95 O LYS A 6 43.553 -80.260 -4.259 1.00 5.76 O ATOM 96 CB LYS A 6 41.472 -80.520 -1.872 1.00 7.45 C ATOM 97 CG LYS A 6 40.602 -81.243 -0.833 1.00 11.12 C ATOM 98 CD LYS A 6 39.671 -80.239 -0.161 1.00 14.54 C ATOM 99 CE LYS A 6 38.791 -80.958 0.864 1.00 18.84 C ATOM 100 NZ LYS A 6 37.802 -79.998 1.432 1.00 20.55 N ATOM 101 H LYS A 6 44.125 -80.851 -1.490 1.00 0.00 H ATOM 102 HA LYS A 6 41.927 -82.492 -2.594 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.064 -79.766 -1.373 1.00 0.00 H ATOM 104 HB3 LYS A 6 40.840 -80.051 -2.614 1.00 0.00 H ATOM 105 HG2 LYS A 6 40.013 -82.003 -1.327 1.00 0.00 H ATOM 106 HG3 LYS A 6 41.231 -81.702 -0.085 1.00 0.00 H ATOM 107 HD2 LYS A 6 40.261 -79.485 0.336 1.00 0.00 H ATOM 108 HD3 LYS A 6 39.048 -79.778 -0.909 1.00 0.00 H ATOM 109 HE2 LYS A 6 38.267 -81.771 0.382 1.00 0.00 H ATOM 110 HE3 LYS A 6 39.409 -81.350 1.658 1.00 0.00 H ATOM 111 HZ1 LYS A 6 37.990 -79.046 1.059 1.00 0.00 H ATOM 112 HZ2 LYS A 6 37.885 -79.988 2.469 1.00 0.00 H ATOM 113 HZ3 LYS A 6 36.841 -80.289 1.163 1.00 0.00 H ATOM 114 N THR A 7 41.899 -81.646 -4.942 1.00 7.41 N ATOM 115 CA THR A 7 42.039 -81.307 -6.360 1.00 7.48 C ATOM 116 C THR A 7 40.945 -80.340 -6.804 1.00 8.75 C ATOM 117 O THR A 7 39.976 -80.070 -6.094 1.00 8.58 O ATOM 118 CB THR A 7 41.967 -82.562 -7.230 1.00 9.61 C ATOM 119 OG1 THR A 7 40.642 -83.072 -7.234 1.00 11.78 O ATOM 120 CG2 THR A 7 42.932 -83.629 -6.714 1.00 9.17 C ATOM 121 H THR A 7 41.217 -82.291 -4.673 1.00 0.00 H ATOM 122 HA THR A 7 43.004 -80.840 -6.506 1.00 0.00 H ATOM 123 HB THR A 7 42.261 -82.308 -8.239 1.00 0.00 H ATOM 124 HG1 THR A 7 40.464 -83.428 -8.107 1.00 0.00 H ATOM 125 HG21 THR A 7 43.920 -83.204 -6.618 1.00 0.00 H ATOM 126 HG22 THR A 7 42.962 -84.455 -7.409 1.00 0.00 H ATOM 127 HG23 THR A 7 42.596 -83.981 -5.750 1.00 0.00 H ATOM 128 N LEU A 8 41.150 -79.850 -8.001 1.00 9.84 N ATOM 129 CA LEU A 8 40.213 -78.909 -8.612 1.00 14.15 C ATOM 130 C LEU A 8 38.863 -79.569 -8.877 1.00 17.37 C ATOM 131 O LEU A 8 37.857 -78.878 -9.039 1.00 17.01 O ATOM 132 CB LEU A 8 40.766 -78.398 -9.946 1.00 16.63 C ATOM 133 CG LEU A 8 42.123 -77.727 -9.736 1.00 18.88 C ATOM 134 CD1 LEU A 8 42.653 -77.237 -11.087 1.00 19.31 C ATOM 135 CD2 LEU A 8 41.989 -76.535 -8.769 1.00 18.59 C ATOM 136 H LEU A 8 41.968 -80.120 -8.507 1.00 0.00 H ATOM 137 HA LEU A 8 40.065 -78.073 -7.948 1.00 0.00 H ATOM 138 HB2 LEU A 8 40.880 -79.229 -10.627 1.00 0.00 H ATOM 139 HB3 LEU A 8 40.076 -77.683 -10.368 1.00 0.00 H ATOM 140 HG LEU A 8 42.808 -78.450 -9.328 1.00 0.00 H ATOM 141 HD11 LEU A 8 43.558 -76.668 -10.934 1.00 0.00 H ATOM 142 HD12 LEU A 8 41.910 -76.611 -11.560 1.00 0.00 H ATOM 143 HD13 LEU A 8 42.864 -78.086 -11.720 1.00 0.00 H ATOM 144 HD21 LEU A 8 41.040 -76.042 -8.927 1.00 0.00 H ATOM 145 HD22 LEU A 8 42.792 -75.832 -8.942 1.00 0.00 H ATOM 146 HD23 LEU A 8 42.044 -76.891 -7.751 1.00 0.00 H ATOM 147 N THR A 9 38.837 -80.904 -8.953 1.00 18.33 N ATOM 148 CA THR A 9 37.585 -81.615 -9.239 1.00 19.24 C ATOM 149 C THR A 9 36.857 -82.048 -7.970 1.00 19.48 C ATOM 150 O THR A 9 35.842 -82.742 -8.035 1.00 23.14 O ATOM 151 CB THR A 9 37.825 -82.809 -10.167 1.00 18.97 C ATOM 152 OG1 THR A 9 38.580 -83.793 -9.474 1.00 20.24 O ATOM 153 CG2 THR A 9 38.597 -82.361 -11.407 1.00 19.70 C ATOM 154 H THR A 9 39.664 -81.414 -8.832 1.00 0.00 H ATOM 155 HA THR A 9 36.907 -80.926 -9.724 1.00 0.00 H ATOM 156 HB THR A 9 36.877 -83.230 -10.464 1.00 0.00 H ATOM 157 HG1 THR A 9 38.030 -84.574 -9.376 1.00 0.00 H ATOM 158 HG21 THR A 9 38.730 -83.202 -12.070 1.00 0.00 H ATOM 159 HG22 THR A 9 39.564 -81.981 -11.110 1.00 0.00 H ATOM 160 HG23 THR A 9 38.045 -81.584 -11.914 1.00 0.00 H ATOM 161 N GLY A 10 37.352 -81.601 -6.817 1.00 19.43 N ATOM 162 CA GLY A 10 36.705 -81.916 -5.545 1.00 18.74 C ATOM 163 C GLY A 10 37.155 -83.247 -4.956 1.00 17.62 C ATOM 164 O GLY A 10 36.516 -83.791 -4.055 1.00 19.74 O ATOM 165 H GLY A 10 38.145 -81.025 -6.823 1.00 0.00 H ATOM 166 HA2 GLY A 10 36.937 -81.139 -4.831 1.00 0.00 H ATOM 167 HA3 GLY A 10 35.635 -81.944 -5.697 1.00 0.00 H ATOM 168 N LYS A 11 38.266 -83.760 -5.475 1.00 13.56 N ATOM 169 CA LYS A 11 38.795 -85.033 -4.986 1.00 11.91 C ATOM 170 C LYS A 11 39.770 -84.789 -3.838 1.00 10.18 C ATOM 171 O LYS A 11 40.569 -83.861 -3.905 1.00 9.10 O ATOM 172 CB LYS A 11 39.548 -85.766 -6.100 1.00 13.43 C ATOM 173 CG LYS A 11 39.884 -87.192 -5.665 1.00 16.69 C ATOM 174 CD LYS A 11 40.410 -87.974 -6.875 1.00 17.92 C ATOM 175 CE LYS A 11 41.698 -87.322 -7.406 1.00 20.81 C ATOM 176 NZ LYS A 11 41.346 -86.278 -8.411 1.00 21.93 N ATOM 177 H LYS A 11 38.748 -83.278 -6.181 1.00 0.00 H ATOM 178 HA LYS A 11 37.972 -85.653 -4.656 1.00 0.00 H ATOM 179 HB2 LYS A 11 38.939 -85.791 -6.991 1.00 0.00 H ATOM 180 HB3 LYS A 11 40.464 -85.237 -6.318 1.00 0.00 H ATOM 181 HG2 LYS A 11 40.637 -87.167 -4.891 1.00 0.00 H ATOM 182 HG3 LYS A 11 38.995 -87.675 -5.287 1.00 0.00 H ATOM 183 HD2 LYS A 11 40.615 -88.993 -6.580 1.00 0.00 H ATOM 184 HD3 LYS A 11 39.663 -87.969 -7.655 1.00 0.00 H ATOM 185 HE2 LYS A 11 42.248 -86.868 -6.593 1.00 0.00 H ATOM 186 HE3 LYS A 11 42.315 -88.075 -7.877 1.00 0.00 H ATOM 187 HZ1 LYS A 11 41.494 -85.335 -7.999 1.00 0.00 H ATOM 188 HZ2 LYS A 11 40.348 -86.384 -8.685 1.00 0.00 H ATOM 189 HZ3 LYS A 11 41.950 -86.386 -9.250 1.00 0.00 H ATOM 190 N THR A 12 39.738 -85.639 -2.804 1.00 9.63 N ATOM 191 CA THR A 12 40.680 -85.488 -1.680 1.00 9.85 C ATOM 192 C THR A 12 41.596 -86.708 -1.646 1.00 11.66 C ATOM 193 O THR A 12 41.118 -87.841 -1.594 1.00 12.33 O ATOM 194 CB THR A 12 39.938 -85.358 -0.345 1.00 10.85 C ATOM 195 OG1 THR A 12 39.093 -84.216 -0.384 1.00 10.91 O ATOM 196 CG2 THR A 12 40.968 -85.180 0.775 1.00 9.63 C ATOM 197 H THR A 12 39.101 -86.383 -2.805 1.00 0.00 H ATOM 198 HA THR A 12 41.282 -84.600 -1.841 1.00 0.00 H ATOM 199 HB THR A 12 39.352 -86.244 -0.161 1.00 0.00 H ATOM 200 HG1 THR A 12 38.740 -84.077 0.498 1.00 0.00 H ATOM 201 HG21 THR A 12 41.637 -84.368 0.528 1.00 0.00 H ATOM 202 HG22 THR A 12 41.537 -86.091 0.890 1.00 0.00 H ATOM 203 HG23 THR A 12 40.459 -84.956 1.701 1.00 0.00 H ATOM 204 N ILE A 13 42.912 -86.480 -1.652 1.00 10.42 N ATOM 205 CA ILE A 13 43.878 -87.584 -1.596 1.00 11.84 C ATOM 206 C ILE A 13 44.598 -87.576 -0.251 1.00 10.55 C ATOM 207 O ILE A 13 44.989 -86.521 0.244 1.00 11.92 O ATOM 208 CB ILE A 13 44.941 -87.474 -2.707 1.00 14.86 C ATOM 209 CG1 ILE A 13 44.278 -86.977 -3.994 1.00 14.87 C ATOM 210 CG2 ILE A 13 45.577 -88.846 -2.954 1.00 17.08 C ATOM 211 CD1 ILE A 13 45.264 -87.060 -5.163 1.00 16.46 C ATOM 212 H ILE A 13 43.239 -85.556 -1.685 1.00 0.00 H ATOM 213 HA ILE A 13 43.355 -88.528 -1.691 1.00 0.00 H ATOM 214 HB ILE A 13 45.711 -86.773 -2.409 1.00 0.00 H ATOM 215 HG12 ILE A 13 43.412 -87.582 -4.210 1.00 0.00 H ATOM 216 HG13 ILE A 13 43.976 -85.948 -3.862 1.00 0.00 H ATOM 217 HG21 ILE A 13 44.885 -89.470 -3.500 1.00 0.00 H ATOM 218 HG22 ILE A 13 45.810 -89.311 -2.007 1.00 0.00 H ATOM 219 HG23 ILE A 13 46.483 -88.725 -3.528 1.00 0.00 H ATOM 220 HD11 ILE A 13 44.886 -86.485 -5.994 1.00 0.00 H ATOM 221 HD12 ILE A 13 45.382 -88.092 -5.461 1.00 0.00 H ATOM 222 HD13 ILE A 13 46.221 -86.665 -4.856 1.00 0.00 H ATOM 223 N THR A 14 44.795 -88.766 0.321 1.00 9.39 N ATOM 224 CA THR A 14 45.501 -88.889 1.596 1.00 9.63 C ATOM 225 C THR A 14 46.916 -89.372 1.318 1.00 11.20 C ATOM 226 O THR A 14 47.110 -90.331 0.571 1.00 11.63 O ATOM 227 CB THR A 14 44.786 -89.888 2.509 1.00 10.38 C ATOM 228 OG1 THR A 14 43.461 -89.440 2.755 1.00 16.30 O ATOM 229 CG2 THR A 14 45.543 -90.000 3.833 1.00 11.66 C ATOM 230 H THR A 14 44.479 -89.577 -0.115 1.00 0.00 H ATOM 231 HA THR A 14 45.543 -87.925 2.086 1.00 0.00 H ATOM 232 HB THR A 14 44.758 -90.856 2.033 1.00 0.00 H ATOM 233 HG1 THR A 14 43.421 -88.503 2.549 1.00 0.00 H ATOM 234 HG21 THR A 14 46.458 -90.553 3.680 1.00 0.00 H ATOM 235 HG22 THR A 14 44.929 -90.515 4.557 1.00 0.00 H ATOM 236 HG23 THR A 14 45.777 -89.011 4.199 1.00 0.00 H ATOM 237 N LEU A 15 47.907 -88.700 1.903 1.00 8.29 N ATOM 238 CA LEU A 15 49.310 -89.070 1.686 1.00 9.03 C ATOM 239 C LEU A 15 50.020 -89.278 3.016 1.00 8.59 C ATOM 240 O LEU A 15 49.738 -88.586 3.993 1.00 7.79 O ATOM 241 CB LEU A 15 50.021 -87.949 0.922 1.00 11.08 C ATOM 242 CG LEU A 15 49.337 -87.710 -0.430 1.00 15.79 C ATOM 243 CD1 LEU A 15 49.940 -86.460 -1.077 1.00 15.88 C ATOM 244 CD2 LEU A 15 49.543 -88.921 -1.358 1.00 15.27 C ATOM 245 H LEU A 15 47.697 -87.940 2.484 1.00 0.00 H ATOM 246 HA LEU A 15 49.365 -89.978 1.104 1.00 0.00 H ATOM 247 HB2 LEU A 15 49.983 -87.042 1.506 1.00 0.00 H ATOM 248 HB3 LEU A 15 51.052 -88.225 0.759 1.00 0.00 H ATOM 249 HG LEU A 15 48.280 -87.551 -0.271 1.00 0.00 H ATOM 250 HD11 LEU A 15 49.397 -86.223 -1.980 1.00 0.00 H ATOM 251 HD12 LEU A 15 50.977 -86.643 -1.318 1.00 0.00 H ATOM 252 HD13 LEU A 15 49.872 -85.630 -0.389 1.00 0.00 H ATOM 253 HD21 LEU A 15 50.537 -89.322 -1.222 1.00 0.00 H ATOM 254 HD22 LEU A 15 49.419 -88.615 -2.387 1.00 0.00 H ATOM 255 HD23 LEU A 15 48.813 -89.681 -1.125 1.00 0.00 H ATOM 256 N GLU A 16 50.996 -90.184 3.029 1.00 11.04 N ATOM 257 CA GLU A 16 51.806 -90.415 4.224 1.00 11.50 C ATOM 258 C GLU A 16 53.137 -89.722 3.968 1.00 10.13 C ATOM 259 O GLU A 16 53.809 -90.006 2.977 1.00 9.83 O ATOM 260 CB GLU A 16 52.009 -91.913 4.468 1.00 17.22 C ATOM 261 CG GLU A 16 52.860 -92.118 5.725 1.00 23.33 C ATOM 262 CD GLU A 16 53.066 -93.607 5.977 1.00 26.99 C ATOM 263 OE1 GLU A 16 52.683 -94.391 5.124 1.00 28.86 O ATOM 264 OE2 GLU A 16 53.602 -93.943 7.020 1.00 28.90 O ATOM 265 H GLU A 16 51.211 -90.667 2.203 1.00 0.00 H ATOM 266 HA GLU A 16 51.323 -89.955 5.078 1.00 0.00 H ATOM 267 HB2 GLU A 16 51.049 -92.390 4.600 1.00 0.00 H ATOM 268 HB3 GLU A 16 52.515 -92.349 3.620 1.00 0.00 H ATOM 269 HG2 GLU A 16 53.820 -91.642 5.590 1.00 0.00 H ATOM 270 HG3 GLU A 16 52.358 -91.678 6.573 1.00 0.00 H ATOM 271 N VAL A 17 53.506 -88.793 4.843 1.00 8.99 N ATOM 272 CA VAL A 17 54.750 -88.042 4.675 1.00 8.85 C ATOM 273 C VAL A 17 55.456 -87.839 6.009 1.00 8.04 C ATOM 274 O VAL A 17 54.881 -88.046 7.077 1.00 8.99 O ATOM 275 CB VAL A 17 54.436 -86.665 4.088 1.00 9.78 C ATOM 276 CG1 VAL A 17 53.803 -86.811 2.703 1.00 12.05 C ATOM 277 CG2 VAL A 17 53.466 -85.938 5.024 1.00 10.54 C ATOM 278 H VAL A 17 52.935 -88.606 5.617 1.00 0.00 H ATOM 279 HA VAL A 17 55.410 -88.569 3.994 1.00 0.00 H ATOM 280 HB VAL A 17 55.350 -86.095 4.005 1.00 0.00 H ATOM 281 HG11 VAL A 17 52.893 -87.388 2.782 1.00 0.00 H ATOM 282 HG12 VAL A 17 54.492 -87.315 2.043 1.00 0.00 H ATOM 283 HG13 VAL A 17 53.575 -85.833 2.306 1.00 0.00 H ATOM 284 HG21 VAL A 17 52.630 -86.584 5.250 1.00 0.00 H ATOM 285 HG22 VAL A 17 53.106 -85.041 4.543 1.00 0.00 H ATOM 286 HG23 VAL A 17 53.976 -85.676 5.940 1.00 0.00 H ATOM 287 N GLU A 18 56.699 -87.371 5.921 1.00 7.29 N ATOM 288 CA GLU A 18 57.499 -87.060 7.109 1.00 7.08 C ATOM 289 C GLU A 18 57.792 -85.556 7.082 1.00 6.45 C ATOM 290 O GLU A 18 57.878 -84.985 5.995 1.00 5.28 O ATOM 291 CB GLU A 18 58.812 -87.855 7.107 1.00 10.28 C ATOM 292 CG GLU A 18 58.524 -89.360 7.211 1.00 12.65 C ATOM 293 CD GLU A 18 58.126 -89.905 5.841 1.00 14.15 C ATOM 294 OE1 GLU A 18 59.014 -90.309 5.108 1.00 18.17 O ATOM 295 OE2 GLU A 18 56.945 -89.911 5.543 1.00 14.33 O ATOM 296 H GLU A 18 57.077 -87.192 5.031 1.00 0.00 H ATOM 297 HA GLU A 18 56.925 -87.306 7.985 1.00 0.00 H ATOM 298 HB2 GLU A 18 59.365 -87.660 6.196 1.00 0.00 H ATOM 299 HB3 GLU A 18 59.414 -87.539 7.945 1.00 0.00 H ATOM 300 HG2 GLU A 18 59.416 -89.877 7.529 1.00 0.00 H ATOM 301 HG3 GLU A 18 57.705 -89.521 7.899 1.00 0.00 H ATOM 302 N PRO A 19 57.935 -84.873 8.202 1.00 7.24 N ATOM 303 CA PRO A 19 58.198 -83.415 8.159 1.00 7.07 C ATOM 304 C PRO A 19 59.452 -83.062 7.361 1.00 6.65 C ATOM 305 O PRO A 19 59.580 -81.946 6.856 1.00 6.37 O ATOM 306 CB PRO A 19 58.327 -82.966 9.628 1.00 7.61 C ATOM 307 CG PRO A 19 57.687 -84.077 10.413 1.00 8.16 C ATOM 308 CD PRO A 19 57.868 -85.364 9.589 1.00 7.49 C ATOM 309 HA PRO A 19 57.343 -82.914 7.723 1.00 0.00 H ATOM 310 HB2 PRO A 19 59.370 -82.861 9.905 1.00 0.00 H ATOM 311 HB3 PRO A 19 57.799 -82.037 9.796 1.00 0.00 H ATOM 312 HG2 PRO A 19 58.151 -84.187 11.385 1.00 0.00 H ATOM 313 HG3 PRO A 19 56.630 -83.882 10.531 1.00 0.00 H ATOM 314 HD2 PRO A 19 58.793 -85.869 9.837 1.00 0.00 H ATOM 315 HD3 PRO A 19 57.020 -86.011 9.716 1.00 0.00 H ATOM 316 N SER A 20 60.382 -84.012 7.269 1.00 6.80 N ATOM 317 CA SER A 20 61.632 -83.785 6.550 1.00 6.28 C ATOM 318 C SER A 20 61.485 -84.069 5.060 1.00 8.45 C ATOM 319 O SER A 20 62.432 -83.875 4.298 1.00 7.26 O ATOM 320 CB SER A 20 62.742 -84.655 7.134 1.00 8.57 C ATOM 321 OG SER A 20 64.002 -84.076 6.822 1.00 11.13 O ATOM 322 H SER A 20 60.231 -84.877 7.706 1.00 0.00 H ATOM 323 HA SER A 20 61.917 -82.749 6.671 1.00 0.00 H ATOM 324 HB2 SER A 20 62.632 -84.701 8.202 1.00 0.00 H ATOM 325 HB3 SER A 20 62.681 -85.651 6.720 1.00 0.00 H ATOM 326 HG SER A 20 64.028 -83.196 7.204 1.00 0.00 H ATOM 327 N ASP A 21 60.302 -84.502 4.629 1.00 7.50 N ATOM 328 CA ASP A 21 60.090 -84.762 3.213 1.00 7.70 C ATOM 329 C ASP A 21 60.083 -83.429 2.496 1.00 7.08 C ATOM 330 O ASP A 21 59.569 -82.419 2.998 1.00 8.11 O ATOM 331 CB ASP A 21 58.755 -85.482 2.994 1.00 11.00 C ATOM 332 CG ASP A 21 58.883 -86.961 3.348 1.00 15.32 C ATOM 333 OD1 ASP A 21 59.999 -87.453 3.378 1.00 18.03 O ATOM 334 OD2 ASP A 21 57.860 -87.582 3.584 1.00 14.36 O ATOM 335 H ASP A 21 59.549 -84.606 5.248 1.00 0.00 H ATOM 336 HA ASP A 21 60.896 -85.374 2.838 1.00 0.00 H ATOM 337 HB2 ASP A 21 58.003 -85.033 3.627 1.00 0.00 H ATOM 338 HB3 ASP A 21 58.459 -85.382 1.960 1.00 0.00 H ATOM 339 N THR A 22 60.637 -83.460 1.287 1.00 5.37 N ATOM 340 CA THR A 22 60.685 -82.286 0.443 1.00 6.01 C ATOM 341 C THR A 22 59.400 -82.174 -0.361 1.00 8.01 C ATOM 342 O THR A 22 58.719 -83.165 -0.606 1.00 8.11 O ATOM 343 CB THR A 22 61.858 -82.357 -0.529 1.00 8.92 C ATOM 344 OG1 THR A 22 61.690 -83.471 -1.393 1.00 10.22 O ATOM 345 CG2 THR A 22 63.187 -82.484 0.220 1.00 9.65 C ATOM 346 H THR A 22 61.005 -84.303 0.950 1.00 0.00 H ATOM 347 HA THR A 22 60.799 -81.415 1.051 1.00 0.00 H ATOM 348 HB THR A 22 61.872 -81.450 -1.112 1.00 0.00 H ATOM 349 HG1 THR A 22 62.136 -84.224 -0.997 1.00 0.00 H ATOM 350 HG21 THR A 22 63.966 -82.767 -0.473 1.00 0.00 H ATOM 351 HG22 THR A 22 63.097 -83.238 0.988 1.00 0.00 H ATOM 352 HG23 THR A 22 63.437 -81.536 0.674 1.00 0.00 H ATOM 353 N ILE A 23 59.097 -80.963 -0.789 1.00 8.32 N ATOM 354 CA ILE A 23 57.914 -80.710 -1.600 1.00 9.92 C ATOM 355 C ILE A 23 58.020 -81.499 -2.906 1.00 10.01 C ATOM 356 O ILE A 23 57.037 -82.069 -3.372 1.00 8.71 O ATOM 357 CB ILE A 23 57.796 -79.205 -1.850 1.00 10.78 C ATOM 358 CG1 ILE A 23 57.524 -78.465 -0.527 1.00 11.38 C ATOM 359 CG2 ILE A 23 56.690 -78.916 -2.867 1.00 10.90 C ATOM 360 CD1 ILE A 23 56.240 -78.959 0.142 1.00 12.30 C ATOM 361 H ILE A 23 59.694 -80.214 -0.559 1.00 0.00 H ATOM 362 HA ILE A 23 57.035 -81.057 -1.084 1.00 0.00 H ATOM 363 HB ILE A 23 58.729 -78.858 -2.245 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.356 -78.635 0.132 1.00 0.00 H ATOM 365 HG13 ILE A 23 57.439 -77.407 -0.712 1.00 0.00 H ATOM 366 HG21 ILE A 23 56.990 -79.283 -3.838 1.00 0.00 H ATOM 367 HG22 ILE A 23 56.520 -77.851 -2.921 1.00 0.00 H ATOM 368 HG23 ILE A 23 55.781 -79.412 -2.560 1.00 0.00 H ATOM 369 HD11 ILE A 23 55.511 -79.231 -0.605 1.00 0.00 H ATOM 370 HD12 ILE A 23 55.840 -78.174 0.767 1.00 0.00 H ATOM 371 HD13 ILE A 23 56.470 -79.817 0.750 1.00 0.00 H ATOM 372 N GLU A 24 59.224 -81.554 -3.476 1.00 9.54 N ATOM 373 CA GLU A 24 59.442 -82.318 -4.706 1.00 11.81 C ATOM 374 C GLU A 24 59.100 -83.780 -4.446 1.00 11.14 C ATOM 375 O GLU A 24 58.538 -84.457 -5.303 1.00 10.62 O ATOM 376 CB GLU A 24 60.900 -82.196 -5.156 1.00 19.24 C ATOM 377 CG GLU A 24 61.107 -82.951 -6.472 1.00 27.76 C ATOM 378 CD GLU A 24 62.560 -82.827 -6.917 1.00 32.92 C ATOM 379 OE1 GLU A 24 63.278 -82.044 -6.317 1.00 34.80 O ATOM 380 OE2 GLU A 24 62.933 -83.514 -7.854 1.00 36.51 O ATOM 381 H GLU A 24 59.981 -81.101 -3.049 1.00 0.00 H ATOM 382 HA GLU A 24 58.784 -81.935 -5.472 1.00 0.00 H ATOM 383 HB2 GLU A 24 61.148 -81.156 -5.293 1.00 0.00 H ATOM 384 HB3 GLU A 24 61.543 -82.619 -4.399 1.00 0.00 H ATOM 385 HG2 GLU A 24 60.866 -83.994 -6.331 1.00 0.00 H ATOM 386 HG3 GLU A 24 60.463 -82.533 -7.231 1.00 0.00 H ATOM 387 N ASN A 25 59.444 -84.259 -3.256 1.00 9.43 N ATOM 388 CA ASN A 25 59.156 -85.646 -2.908 1.00 10.96 C ATOM 389 C ASN A 25 57.645 -85.840 -2.820 1.00 9.68 C ATOM 390 O ASN A 25 57.113 -86.838 -3.301 1.00 9.33 O ATOM 391 CB ASN A 25 59.813 -86.017 -1.578 1.00 16.78 C ATOM 392 CG ASN A 25 59.712 -87.521 -1.354 1.00 22.31 C ATOM 393 OD1 ASN A 25 60.332 -88.301 -2.078 1.00 25.66 O ATOM 394 ND2 ASN A 25 58.957 -87.977 -0.396 1.00 24.70 N ATOM 395 H ASN A 25 59.896 -83.672 -2.605 1.00 0.00 H ATOM 396 HA ASN A 25 59.538 -86.286 -3.688 1.00 0.00 H ATOM 397 HB2 ASN A 25 60.853 -85.726 -1.598 1.00 0.00 H ATOM 398 HB3 ASN A 25 59.311 -85.502 -0.773 1.00 0.00 H ATOM 399 HD21 ASN A 25 58.459 -87.354 0.172 1.00 0.00 H ATOM 400 HD22 ASN A 25 58.885 -88.943 -0.245 1.00 0.00 H ATOM 401 N VAL A 26 56.957 -84.873 -2.217 1.00 6.52 N ATOM 402 CA VAL A 26 55.506 -84.952 -2.099 1.00 5.53 C ATOM 403 C VAL A 26 54.883 -84.984 -3.492 1.00 4.42 C ATOM 404 O VAL A 26 53.962 -85.764 -3.743 1.00 3.40 O ATOM 405 CB VAL A 26 54.950 -83.780 -1.290 1.00 3.86 C ATOM 406 CG1 VAL A 26 53.420 -83.793 -1.344 1.00 7.25 C ATOM 407 CG2 VAL A 26 55.421 -83.887 0.162 1.00 8.12 C ATOM 408 H VAL A 26 57.432 -84.091 -1.862 1.00 0.00 H ATOM 409 HA VAL A 26 55.233 -85.887 -1.635 1.00 0.00 H ATOM 410 HB VAL A 26 55.311 -82.853 -1.714 1.00 0.00 H ATOM 411 HG11 VAL A 26 53.091 -83.437 -2.310 1.00 0.00 H ATOM 412 HG12 VAL A 26 53.026 -83.149 -0.571 1.00 0.00 H ATOM 413 HG13 VAL A 26 53.062 -84.800 -1.190 1.00 0.00 H ATOM 414 HG21 VAL A 26 56.474 -84.125 0.182 1.00 0.00 H ATOM 415 HG22 VAL A 26 54.866 -84.666 0.664 1.00 0.00 H ATOM 416 HG23 VAL A 26 55.255 -82.947 0.663 1.00 0.00 H ATOM 417 N LYS A 27 55.392 -84.152 -4.414 1.00 2.64 N ATOM 418 CA LYS A 27 54.873 -84.131 -5.775 1.00 4.14 C ATOM 419 C LYS A 27 55.051 -85.510 -6.397 1.00 5.58 C ATOM 420 O LYS A 27 54.187 -85.991 -7.125 1.00 4.11 O ATOM 421 CB LYS A 27 55.658 -83.161 -6.660 1.00 3.97 C ATOM 422 CG LYS A 27 55.545 -81.694 -6.198 1.00 7.45 C ATOM 423 CD LYS A 27 55.619 -80.791 -7.448 1.00 9.02 C ATOM 424 CE LYS A 27 55.786 -79.308 -7.052 1.00 12.90 C ATOM 425 NZ LYS A 27 56.640 -78.625 -8.064 1.00 15.47 N ATOM 426 H LYS A 27 56.129 -83.555 -4.180 1.00 0.00 H ATOM 427 HA LYS A 27 53.829 -83.860 -5.770 1.00 0.00 H ATOM 428 HB2 LYS A 27 56.699 -83.451 -6.657 1.00 0.00 H ATOM 429 HB3 LYS A 27 55.276 -83.253 -7.668 1.00 0.00 H ATOM 430 HG2 LYS A 27 54.609 -81.493 -5.703 1.00 0.00 H ATOM 431 HG3 LYS A 27 56.392 -81.411 -5.588 1.00 0.00 H ATOM 432 HD2 LYS A 27 56.465 -81.090 -8.048 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.718 -80.910 -8.025 1.00 0.00 H ATOM 434 HE2 LYS A 27 54.817 -78.830 -7.027 1.00 0.00 H ATOM 435 HE3 LYS A 27 56.251 -79.229 -6.079 1.00 0.00 H ATOM 436 HZ1 LYS A 27 56.263 -78.806 -9.015 1.00 0.00 H ATOM 437 HZ2 LYS A 27 57.612 -78.990 -8.000 1.00 0.00 H ATOM 438 HZ3 LYS A 27 56.640 -77.601 -7.883 1.00 0.00 H ATOM 439 N ALA A 28 56.197 -86.127 -6.118 1.00 6.61 N ATOM 440 CA ALA A 28 56.499 -87.438 -6.672 1.00 7.74 C ATOM 441 C ALA A 28 55.490 -88.472 -6.186 1.00 9.17 C ATOM 442 O ALA A 28 55.060 -89.334 -6.952 1.00 11.45 O ATOM 443 CB ALA A 28 57.925 -87.866 -6.315 1.00 7.68 C ATOM 444 H ALA A 28 56.856 -85.685 -5.543 1.00 0.00 H ATOM 445 HA ALA A 28 56.422 -87.370 -7.747 1.00 0.00 H ATOM 446 HB1 ALA A 28 58.043 -88.922 -6.506 1.00 0.00 H ATOM 447 HB2 ALA A 28 58.110 -87.666 -5.270 1.00 0.00 H ATOM 448 HB3 ALA A 28 58.629 -87.311 -6.918 1.00 0.00 H ATOM 449 N LYS A 29 55.089 -88.368 -4.926 1.00 8.96 N ATOM 450 CA LYS A 29 54.100 -89.292 -4.388 1.00 7.90 C ATOM 451 C LYS A 29 52.763 -89.097 -5.102 1.00 6.92 C ATOM 452 O LYS A 29 52.079 -90.064 -5.424 1.00 6.87 O ATOM 453 CB LYS A 29 53.891 -89.070 -2.885 1.00 10.28 C ATOM 454 CG LYS A 29 55.120 -89.516 -2.091 1.00 14.94 C ATOM 455 CD LYS A 29 54.857 -89.271 -0.600 1.00 19.69 C ATOM 456 CE LYS A 29 56.066 -89.706 0.230 1.00 22.63 C ATOM 457 NZ LYS A 29 55.912 -89.212 1.627 1.00 24.98 N ATOM 458 H LYS A 29 55.440 -87.643 -4.365 1.00 0.00 H ATOM 459 HA LYS A 29 54.439 -90.303 -4.555 1.00 0.00 H ATOM 460 HB2 LYS A 29 53.713 -88.020 -2.704 1.00 0.00 H ATOM 461 HB3 LYS A 29 53.031 -89.636 -2.558 1.00 0.00 H ATOM 462 HG2 LYS A 29 55.300 -90.568 -2.262 1.00 0.00 H ATOM 463 HG3 LYS A 29 55.981 -88.944 -2.402 1.00 0.00 H ATOM 464 HD2 LYS A 29 54.671 -88.219 -0.437 1.00 0.00 H ATOM 465 HD3 LYS A 29 53.991 -89.839 -0.293 1.00 0.00 H ATOM 466 HE2 LYS A 29 56.129 -90.783 0.238 1.00 0.00 H ATOM 467 HE3 LYS A 29 56.965 -89.296 -0.199 1.00 0.00 H ATOM 468 HZ1 LYS A 29 54.927 -89.339 1.933 1.00 0.00 H ATOM 469 HZ2 LYS A 29 56.162 -88.203 1.666 1.00 0.00 H ATOM 470 HZ3 LYS A 29 56.541 -89.750 2.257 1.00 0.00 H ATOM 471 N ILE A 30 52.420 -87.833 -5.391 1.00 4.57 N ATOM 472 CA ILE A 30 51.184 -87.516 -6.111 1.00 5.58 C ATOM 473 C ILE A 30 51.255 -88.087 -7.533 1.00 7.26 C ATOM 474 O ILE A 30 50.268 -88.612 -8.038 1.00 9.46 O ATOM 475 CB ILE A 30 50.946 -85.998 -6.121 1.00 5.36 C ATOM 476 CG1 ILE A 30 50.584 -85.573 -4.686 1.00 2.94 C ATOM 477 CG2 ILE A 30 49.793 -85.649 -7.081 1.00 2.78 C ATOM 478 CD1 ILE A 30 50.235 -84.086 -4.634 1.00 2.00 C ATOM 479 H ILE A 30 53.020 -87.103 -5.129 1.00 0.00 H ATOM 480 HA ILE A 30 50.345 -87.994 -5.619 1.00 0.00 H ATOM 481 HB ILE A 30 51.848 -85.492 -6.431 1.00 0.00 H ATOM 482 HG12 ILE A 30 49.732 -86.146 -4.349 1.00 0.00 H ATOM 483 HG13 ILE A 30 51.429 -85.765 -4.043 1.00 0.00 H ATOM 484 HG21 ILE A 30 48.910 -86.204 -6.799 1.00 0.00 H ATOM 485 HG22 ILE A 30 50.070 -85.904 -8.093 1.00 0.00 H ATOM 486 HG23 ILE A 30 49.582 -84.593 -7.034 1.00 0.00 H ATOM 487 HD11 ILE A 30 50.300 -83.738 -3.614 1.00 0.00 H ATOM 488 HD12 ILE A 30 49.226 -83.944 -4.999 1.00 0.00 H ATOM 489 HD13 ILE A 30 50.925 -83.531 -5.251 1.00 0.00 H ATOM 490 N GLN A 31 52.417 -87.987 -8.176 1.00 7.06 N ATOM 491 CA GLN A 31 52.585 -88.507 -9.537 1.00 8.67 C ATOM 492 C GLN A 31 52.309 -90.005 -9.549 1.00 10.90 C ATOM 493 O GLN A 31 51.639 -90.526 -10.440 1.00 9.63 O ATOM 494 CB GLN A 31 54.029 -88.249 -9.987 1.00 9.12 C ATOM 495 CG GLN A 31 54.263 -88.813 -11.393 1.00 10.76 C ATOM 496 CD GLN A 31 55.694 -88.522 -11.831 1.00 13.78 C ATOM 497 OE1 GLN A 31 56.094 -88.891 -12.935 1.00 14.48 O ATOM 498 NE2 GLN A 31 56.499 -87.888 -11.021 1.00 14.76 N ATOM 499 H GLN A 31 53.181 -87.555 -7.738 1.00 0.00 H ATOM 500 HA GLN A 31 51.896 -88.002 -10.196 1.00 0.00 H ATOM 501 HB2 GLN A 31 54.212 -87.184 -10.002 1.00 0.00 H ATOM 502 HB3 GLN A 31 54.705 -88.721 -9.291 1.00 0.00 H ATOM 503 HG2 GLN A 31 54.104 -89.881 -11.387 1.00 0.00 H ATOM 504 HG3 GLN A 31 53.576 -88.350 -12.085 1.00 0.00 H ATOM 505 HE21 GLN A 31 56.181 -87.603 -10.139 1.00 0.00 H ATOM 506 HE22 GLN A 31 57.421 -87.699 -11.294 1.00 0.00 H ATOM 507 N ASP A 32 52.860 -90.677 -8.566 1.00 10.93 N ATOM 508 CA ASP A 32 52.699 -92.119 -8.477 1.00 14.01 C ATOM 509 C ASP A 32 51.225 -92.496 -8.347 1.00 14.04 C ATOM 510 O ASP A 32 50.777 -93.493 -8.915 1.00 13.39 O ATOM 511 CB ASP A 32 53.471 -92.654 -7.270 1.00 18.01 C ATOM 512 CG ASP A 32 53.322 -94.169 -7.185 1.00 24.33 C ATOM 513 OD1 ASP A 32 54.139 -94.859 -7.773 1.00 25.17 O ATOM 514 OD2 ASP A 32 52.394 -94.618 -6.533 1.00 26.29 O ATOM 515 H ASP A 32 53.410 -90.193 -7.908 1.00 0.00 H ATOM 516 HA ASP A 32 53.097 -92.572 -9.372 1.00 0.00 H ATOM 517 HB2 ASP A 32 54.516 -92.401 -7.374 1.00 0.00 H ATOM 518 HB3 ASP A 32 53.082 -92.206 -6.368 1.00 0.00 H ATOM 519 N LYS A 33 50.486 -91.718 -7.560 1.00 14.22 N ATOM 520 CA LYS A 33 49.073 -92.002 -7.314 1.00 14.00 C ATOM 521 C LYS A 33 48.126 -91.503 -8.419 1.00 12.37 C ATOM 522 O LYS A 33 47.121 -92.157 -8.699 1.00 12.17 O ATOM 523 CB LYS A 33 48.633 -91.341 -6.005 1.00 18.62 C ATOM 524 CG LYS A 33 49.500 -91.826 -4.816 1.00 24.00 C ATOM 525 CD LYS A 33 48.610 -92.114 -3.602 1.00 27.61 C ATOM 526 CE LYS A 33 49.473 -92.584 -2.431 1.00 27.64 C ATOM 527 NZ LYS A 33 50.522 -91.565 -2.147 1.00 30.06 N ATOM 528 H LYS A 33 50.908 -90.961 -7.105 1.00 0.00 H ATOM 529 HA LYS A 33 48.943 -93.068 -7.232 1.00 0.00 H ATOM 530 HB2 LYS A 33 48.731 -90.274 -6.144 1.00 0.00 H ATOM 531 HB3 LYS A 33 47.595 -91.579 -5.824 1.00 0.00 H ATOM 532 HG2 LYS A 33 50.033 -92.728 -5.086 1.00 0.00 H ATOM 533 HG3 LYS A 33 50.209 -91.059 -4.553 1.00 0.00 H ATOM 534 HD2 LYS A 33 48.079 -91.216 -3.324 1.00 0.00 H ATOM 535 HD3 LYS A 33 47.901 -92.887 -3.859 1.00 0.00 H ATOM 536 HE2 LYS A 33 48.850 -92.712 -1.558 1.00 0.00 H ATOM 537 HE3 LYS A 33 49.941 -93.524 -2.682 1.00 0.00 H ATOM 538 HZ1 LYS A 33 51.439 -91.905 -2.500 1.00 0.00 H ATOM 539 HZ2 LYS A 33 50.582 -91.406 -1.120 1.00 0.00 H ATOM 540 HZ3 LYS A 33 50.279 -90.674 -2.624 1.00 0.00 H ATOM 541 N GLU A 34 48.378 -90.311 -8.976 1.00 10.11 N ATOM 542 CA GLU A 34 47.449 -89.716 -9.962 1.00 10.07 C ATOM 543 C GLU A 34 47.961 -89.624 -11.407 1.00 9.32 C ATOM 544 O GLU A 34 47.173 -89.445 -12.335 1.00 11.61 O ATOM 545 CB GLU A 34 47.069 -88.319 -9.450 1.00 14.77 C ATOM 546 CG GLU A 34 46.267 -88.468 -8.151 1.00 18.75 C ATOM 547 CD GLU A 34 44.888 -89.056 -8.439 1.00 22.28 C ATOM 548 OE1 GLU A 34 44.459 -88.977 -9.578 1.00 21.95 O ATOM 549 OE2 GLU A 34 44.282 -89.572 -7.515 1.00 25.19 O ATOM 550 H GLU A 34 49.150 -89.789 -8.665 1.00 0.00 H ATOM 551 HA GLU A 34 46.544 -90.304 -9.983 1.00 0.00 H ATOM 552 HB2 GLU A 34 47.974 -87.759 -9.247 1.00 0.00 H ATOM 553 HB3 GLU A 34 46.491 -87.812 -10.205 1.00 0.00 H ATOM 554 HG2 GLU A 34 46.825 -89.154 -7.530 1.00 0.00 H ATOM 555 HG3 GLU A 34 46.164 -87.507 -7.669 1.00 0.00 H ATOM 556 N GLY A 35 49.266 -89.779 -11.601 1.00 7.22 N ATOM 557 CA GLY A 35 49.837 -89.743 -12.953 1.00 6.29 C ATOM 558 C GLY A 35 50.076 -88.318 -13.468 1.00 6.93 C ATOM 559 O GLY A 35 50.358 -88.112 -14.649 1.00 7.41 O ATOM 560 H GLY A 35 49.862 -89.941 -10.836 1.00 0.00 H ATOM 561 HA2 GLY A 35 50.778 -90.271 -12.939 1.00 0.00 H ATOM 562 HA3 GLY A 35 49.162 -90.238 -13.637 1.00 0.00 H ATOM 563 N ILE A 36 49.959 -87.348 -12.574 1.00 5.86 N ATOM 564 CA ILE A 36 50.160 -85.943 -12.942 1.00 6.07 C ATOM 565 C ILE A 36 51.658 -85.592 -12.866 1.00 6.36 C ATOM 566 O ILE A 36 52.235 -85.658 -11.781 1.00 6.18 O ATOM 567 CB ILE A 36 49.399 -85.050 -11.957 1.00 7.47 C ATOM 568 CG1 ILE A 36 47.925 -85.500 -11.842 1.00 8.52 C ATOM 569 CG2 ILE A 36 49.450 -83.602 -12.459 1.00 7.36 C ATOM 570 CD1 ILE A 36 47.353 -85.050 -10.494 1.00 9.49 C ATOM 571 H ILE A 36 49.718 -87.573 -11.647 1.00 0.00 H ATOM 572 HA ILE A 36 49.774 -85.770 -13.929 1.00 0.00 H ATOM 573 HB ILE A 36 49.876 -85.110 -10.987 1.00 0.00 H ATOM 574 HG12 ILE A 36 47.345 -85.062 -12.643 1.00 0.00 H ATOM 575 HG13 ILE A 36 47.861 -86.575 -11.908 1.00 0.00 H ATOM 576 HG21 ILE A 36 48.948 -82.959 -11.754 1.00 0.00 H ATOM 577 HG22 ILE A 36 48.954 -83.538 -13.417 1.00 0.00 H ATOM 578 HG23 ILE A 36 50.477 -83.290 -12.569 1.00 0.00 H ATOM 579 HD11 ILE A 36 46.337 -85.405 -10.397 1.00 0.00 H ATOM 580 HD12 ILE A 36 47.363 -83.971 -10.441 1.00 0.00 H ATOM 581 HD13 ILE A 36 47.953 -85.455 -9.693 1.00 0.00 H ATOM 582 N PRO A 37 52.319 -85.222 -13.954 1.00 8.65 N ATOM 583 CA PRO A 37 53.775 -84.877 -13.892 1.00 9.18 C ATOM 584 C PRO A 37 54.060 -83.696 -12.927 1.00 9.85 C ATOM 585 O PRO A 37 53.366 -82.681 -12.976 1.00 8.51 O ATOM 586 CB PRO A 37 54.156 -84.523 -15.342 1.00 11.42 C ATOM 587 CG PRO A 37 53.063 -85.091 -16.194 1.00 9.27 C ATOM 588 CD PRO A 37 51.798 -85.103 -15.331 1.00 8.33 C ATOM 589 HA PRO A 37 54.303 -85.743 -13.565 1.00 0.00 H ATOM 590 HB2 PRO A 37 54.206 -83.447 -15.466 1.00 0.00 H ATOM 591 HB3 PRO A 37 55.104 -84.972 -15.604 1.00 0.00 H ATOM 592 HG2 PRO A 37 52.915 -84.480 -17.076 1.00 0.00 H ATOM 593 HG3 PRO A 37 53.307 -86.104 -16.485 1.00 0.00 H ATOM 594 HD2 PRO A 37 51.239 -84.182 -15.444 1.00 0.00 H ATOM 595 HD3 PRO A 37 51.192 -85.958 -15.582 1.00 0.00 H ATOM 596 N PRO A 38 55.059 -83.808 -12.052 1.00 8.71 N ATOM 597 CA PRO A 38 55.412 -82.721 -11.072 1.00 9.08 C ATOM 598 C PRO A 38 55.530 -81.318 -11.690 1.00 9.28 C ATOM 599 O PRO A 38 55.283 -80.327 -11.003 1.00 6.50 O ATOM 600 CB PRO A 38 56.775 -83.157 -10.515 1.00 10.31 C ATOM 601 CG PRO A 38 56.793 -84.640 -10.639 1.00 10.81 C ATOM 602 CD PRO A 38 55.956 -84.979 -11.877 1.00 12.00 C ATOM 603 HA PRO A 38 54.665 -82.673 -10.303 1.00 0.00 H ATOM 604 HB2 PRO A 38 57.579 -82.722 -11.100 1.00 0.00 H ATOM 605 HB3 PRO A 38 56.871 -82.868 -9.483 1.00 0.00 H ATOM 606 HG2 PRO A 38 57.810 -84.996 -10.762 1.00 0.00 H ATOM 607 HG3 PRO A 38 56.344 -85.092 -9.765 1.00 0.00 H ATOM 608 HD2 PRO A 38 56.588 -85.106 -12.747 1.00 0.00 H ATOM 609 HD3 PRO A 38 55.377 -85.870 -11.687 1.00 0.00 H ATOM 610 N ASP A 39 55.932 -81.214 -12.945 1.00 11.20 N ATOM 611 CA ASP A 39 56.098 -79.896 -13.558 1.00 14.96 C ATOM 612 C ASP A 39 54.752 -79.229 -13.830 1.00 13.99 C ATOM 613 O ASP A 39 54.688 -78.022 -14.065 1.00 13.75 O ATOM 614 CB ASP A 39 56.907 -80.030 -14.849 1.00 24.16 C ATOM 615 CG ASP A 39 56.081 -80.744 -15.913 1.00 31.06 C ATOM 616 OD1 ASP A 39 55.995 -81.959 -15.851 1.00 35.55 O ATOM 617 OD2 ASP A 39 55.548 -80.064 -16.775 1.00 34.22 O ATOM 618 H ASP A 39 56.152 -82.026 -13.455 1.00 0.00 H ATOM 619 HA ASP A 39 56.655 -79.286 -12.863 1.00 0.00 H ATOM 620 HB2 ASP A 39 57.179 -79.047 -15.205 1.00 0.00 H ATOM 621 HB3 ASP A 39 57.803 -80.599 -14.651 1.00 0.00 H ATOM 622 N GLN A 40 53.673 -80.015 -13.801 1.00 11.60 N ATOM 623 CA GLN A 40 52.331 -79.477 -14.052 1.00 10.76 C ATOM 624 C GLN A 40 51.564 -79.236 -12.754 1.00 8.01 C ATOM 625 O GLN A 40 50.398 -78.845 -12.780 1.00 8.96 O ATOM 626 CB GLN A 40 51.524 -80.433 -14.934 1.00 11.14 C ATOM 627 CG GLN A 40 52.139 -80.487 -16.329 1.00 14.85 C ATOM 628 CD GLN A 40 51.238 -81.288 -17.263 1.00 16.11 C ATOM 629 OE1 GLN A 40 50.020 -81.310 -17.086 1.00 20.52 O ATOM 630 NE2 GLN A 40 51.767 -81.950 -18.255 1.00 18.16 N ATOM 631 H GLN A 40 53.778 -80.967 -13.597 1.00 0.00 H ATOM 632 HA GLN A 40 52.424 -78.530 -14.567 1.00 0.00 H ATOM 633 HB2 GLN A 40 51.534 -81.422 -14.499 1.00 0.00 H ATOM 634 HB3 GLN A 40 50.506 -80.082 -15.004 1.00 0.00 H ATOM 635 HG2 GLN A 40 52.252 -79.481 -16.701 1.00 0.00 H ATOM 636 HG3 GLN A 40 53.107 -80.961 -16.278 1.00 0.00 H ATOM 637 HE21 GLN A 40 52.737 -81.931 -18.395 1.00 0.00 H ATOM 638 HE22 GLN A 40 51.195 -82.465 -18.861 1.00 0.00 H ATOM 639 N GLN A 41 52.204 -79.511 -11.623 1.00 6.52 N ATOM 640 CA GLN A 41 51.543 -79.361 -10.322 1.00 3.87 C ATOM 641 C GLN A 41 52.014 -78.139 -9.534 1.00 4.79 C ATOM 642 O GLN A 41 53.210 -77.862 -9.439 1.00 6.34 O ATOM 643 CB GLN A 41 51.834 -80.600 -9.476 1.00 4.20 C ATOM 644 CG GLN A 41 51.191 -81.827 -10.111 1.00 3.20 C ATOM 645 CD GLN A 41 51.351 -83.028 -9.185 1.00 4.89 C ATOM 646 OE1 GLN A 41 51.133 -82.916 -7.979 1.00 5.21 O ATOM 647 NE2 GLN A 41 51.723 -84.176 -9.680 1.00 7.13 N ATOM 648 H GLN A 41 53.123 -79.853 -11.669 1.00 0.00 H ATOM 649 HA GLN A 41 50.474 -79.296 -10.464 1.00 0.00 H ATOM 650 HB2 GLN A 41 52.900 -80.747 -9.424 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.442 -80.461 -8.481 1.00 0.00 H ATOM 652 HG2 GLN A 41 50.143 -81.638 -10.278 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.680 -82.039 -11.048 1.00 0.00 H ATOM 654 HE21 GLN A 41 51.897 -84.263 -10.640 1.00 0.00 H ATOM 655 HE22 GLN A 41 51.828 -84.952 -9.091 1.00 0.00 H ATOM 656 N ARG A 42 51.047 -77.459 -8.910 1.00 5.73 N ATOM 657 CA ARG A 42 51.323 -76.308 -8.046 1.00 6.97 C ATOM 658 C ARG A 42 50.674 -76.577 -6.693 1.00 7.15 C ATOM 659 O ARG A 42 49.467 -76.794 -6.617 1.00 7.33 O ATOM 660 CB ARG A 42 50.753 -75.007 -8.616 1.00 13.23 C ATOM 661 CG ARG A 42 51.536 -74.588 -9.855 1.00 21.27 C ATOM 662 CD ARG A 42 50.948 -73.287 -10.404 1.00 26.14 C ATOM 663 NE ARG A 42 51.660 -72.878 -11.607 1.00 32.26 N ATOM 664 CZ ARG A 42 52.912 -72.436 -11.548 1.00 34.32 C ATOM 665 NH1 ARG A 42 53.159 -71.235 -11.102 1.00 36.39 N ATOM 666 NH2 ARG A 42 53.894 -73.205 -11.935 1.00 35.30 N ATOM 667 H ARG A 42 50.122 -77.767 -9.002 1.00 0.00 H ATOM 668 HA ARG A 42 52.383 -76.204 -7.909 1.00 0.00 H ATOM 669 HB2 ARG A 42 49.731 -75.166 -8.894 1.00 0.00 H ATOM 670 HB3 ARG A 42 50.811 -74.228 -7.872 1.00 0.00 H ATOM 671 HG2 ARG A 42 52.572 -74.438 -9.594 1.00 0.00 H ATOM 672 HG3 ARG A 42 51.457 -75.359 -10.605 1.00 0.00 H ATOM 673 HD2 ARG A 42 49.906 -73.436 -10.641 1.00 0.00 H ATOM 674 HD3 ARG A 42 51.034 -72.513 -9.654 1.00 0.00 H ATOM 675 HE ARG A 42 51.207 -72.928 -12.474 1.00 0.00 H ATOM 676 HH11 ARG A 42 52.407 -70.648 -10.805 1.00 0.00 H ATOM 677 HH12 ARG A 42 54.101 -70.902 -11.058 1.00 0.00 H ATOM 678 HH21 ARG A 42 53.704 -74.125 -12.275 1.00 0.00 H ATOM 679 HH22 ARG A 42 54.836 -72.872 -11.890 1.00 0.00 H ATOM 680 N LEU A 43 51.465 -76.580 -5.626 1.00 4.65 N ATOM 681 CA LEU A 43 50.946 -76.846 -4.280 1.00 3.51 C ATOM 682 C LEU A 43 50.850 -75.560 -3.473 1.00 5.56 C ATOM 683 O LEU A 43 51.801 -74.783 -3.395 1.00 4.19 O ATOM 684 CB LEU A 43 51.867 -77.853 -3.579 1.00 3.74 C ATOM 685 CG LEU A 43 51.840 -79.222 -4.273 1.00 6.32 C ATOM 686 CD1 LEU A 43 52.936 -80.098 -3.660 1.00 9.55 C ATOM 687 CD2 LEU A 43 50.478 -79.904 -4.058 1.00 6.41 C ATOM 688 H LEU A 43 52.423 -76.404 -5.743 1.00 0.00 H ATOM 689 HA LEU A 43 49.956 -77.265 -4.356 1.00 0.00 H ATOM 690 HB2 LEU A 43 52.878 -77.473 -3.571 1.00 0.00 H ATOM 691 HB3 LEU A 43 51.508 -77.951 -2.566 1.00 0.00 H ATOM 692 HG LEU A 43 52.026 -79.096 -5.330 1.00 0.00 H ATOM 693 HD11 LEU A 43 52.852 -80.078 -2.583 1.00 0.00 H ATOM 694 HD12 LEU A 43 53.904 -79.721 -3.952 1.00 0.00 H ATOM 695 HD13 LEU A 43 52.823 -81.113 -4.011 1.00 0.00 H ATOM 696 HD21 LEU A 43 50.571 -80.963 -4.253 1.00 0.00 H ATOM 697 HD22 LEU A 43 49.751 -79.484 -4.731 1.00 0.00 H ATOM 698 HD23 LEU A 43 50.153 -79.757 -3.039 1.00 0.00 H ATOM 699 N ILE A 44 49.679 -75.349 -2.874 1.00 4.58 N ATOM 700 CA ILE A 44 49.428 -74.159 -2.060 1.00 5.55 C ATOM 701 C ILE A 44 48.988 -74.558 -0.653 1.00 5.46 C ATOM 702 O ILE A 44 48.169 -75.464 -0.471 1.00 6.04 O ATOM 703 CB ILE A 44 48.328 -73.283 -2.715 1.00 6.80 C ATOM 704 CG1 ILE A 44 48.905 -72.435 -3.884 1.00 10.31 C ATOM 705 CG2 ILE A 44 47.722 -72.320 -1.671 1.00 7.39 C ATOM 706 CD1 ILE A 44 48.800 -73.165 -5.227 1.00 13.90 C ATOM 707 H ILE A 44 48.962 -76.007 -2.987 1.00 0.00 H ATOM 708 HA ILE A 44 50.334 -73.577 -1.978 1.00 0.00 H ATOM 709 HB ILE A 44 47.544 -73.929 -3.089 1.00 0.00 H ATOM 710 HG12 ILE A 44 48.352 -71.508 -3.938 1.00 0.00 H ATOM 711 HG13 ILE A 44 49.934 -72.196 -3.702 1.00 0.00 H ATOM 712 HG21 ILE A 44 47.051 -72.864 -1.024 1.00 0.00 H ATOM 713 HG22 ILE A 44 47.177 -71.535 -2.176 1.00 0.00 H ATOM 714 HG23 ILE A 44 48.517 -71.884 -1.083 1.00 0.00 H ATOM 715 HD11 ILE A 44 49.681 -72.939 -5.814 1.00 0.00 H ATOM 716 HD12 ILE A 44 47.919 -72.832 -5.753 1.00 0.00 H ATOM 717 HD13 ILE A 44 48.745 -74.232 -5.064 1.00 0.00 H ATOM 718 N PHE A 45 49.519 -73.833 0.332 1.00 6.75 N ATOM 719 CA PHE A 45 49.169 -74.052 1.732 1.00 4.70 C ATOM 720 C PHE A 45 48.959 -72.705 2.408 1.00 6.34 C ATOM 721 O PHE A 45 49.826 -71.832 2.361 1.00 5.45 O ATOM 722 CB PHE A 45 50.268 -74.838 2.450 1.00 5.51 C ATOM 723 CG PHE A 45 49.959 -74.910 3.927 1.00 5.98 C ATOM 724 CD1 PHE A 45 49.180 -75.957 4.431 1.00 5.87 C ATOM 725 CD2 PHE A 45 50.451 -73.924 4.790 1.00 6.86 C ATOM 726 CE1 PHE A 45 48.895 -76.019 5.801 1.00 6.64 C ATOM 727 CE2 PHE A 45 50.166 -73.986 6.159 1.00 6.68 C ATOM 728 CZ PHE A 45 49.388 -75.034 6.664 1.00 6.84 C ATOM 729 H PHE A 45 50.142 -73.113 0.109 1.00 0.00 H ATOM 730 HA PHE A 45 48.242 -74.610 1.780 1.00 0.00 H ATOM 731 HB2 PHE A 45 50.320 -75.836 2.045 1.00 0.00 H ATOM 732 HB3 PHE A 45 51.213 -74.345 2.308 1.00 0.00 H ATOM 733 HD1 PHE A 45 48.800 -76.717 3.765 1.00 0.00 H ATOM 734 HD2 PHE A 45 51.051 -73.116 4.400 1.00 0.00 H ATOM 735 HE1 PHE A 45 48.295 -76.827 6.191 1.00 0.00 H ATOM 736 HE2 PHE A 45 50.546 -73.225 6.825 1.00 0.00 H ATOM 737 HZ PHE A 45 49.169 -75.083 7.721 1.00 0.00 H ATOM 738 N ALA A 46 47.805 -72.545 3.035 1.00 6.53 N ATOM 739 CA ALA A 46 47.476 -71.308 3.723 1.00 7.15 C ATOM 740 C ALA A 46 47.742 -70.090 2.841 1.00 9.00 C ATOM 741 O ALA A 46 48.172 -69.043 3.324 1.00 11.15 O ATOM 742 CB ALA A 46 48.268 -71.219 5.029 1.00 8.99 C ATOM 743 H ALA A 46 47.159 -73.282 3.046 1.00 0.00 H ATOM 744 HA ALA A 46 46.424 -71.327 3.967 1.00 0.00 H ATOM 745 HB1 ALA A 46 49.323 -71.310 4.817 1.00 0.00 H ATOM 746 HB2 ALA A 46 47.962 -72.017 5.690 1.00 0.00 H ATOM 747 HB3 ALA A 46 48.076 -70.267 5.501 1.00 0.00 H ATOM 748 N GLY A 47 47.421 -70.219 1.550 1.00 9.35 N ATOM 749 CA GLY A 47 47.565 -69.101 0.618 1.00 11.68 C ATOM 750 C GLY A 47 48.972 -68.924 0.041 1.00 11.14 C ATOM 751 O GLY A 47 49.192 -67.995 -0.736 1.00 13.93 O ATOM 752 H GLY A 47 47.034 -71.060 1.231 1.00 0.00 H ATOM 753 HA2 GLY A 47 46.881 -69.238 -0.205 1.00 0.00 H ATOM 754 HA3 GLY A 47 47.290 -68.192 1.135 1.00 0.00 H ATOM 755 N LYS A 48 49.938 -69.776 0.417 1.00 10.47 N ATOM 756 CA LYS A 48 51.315 -69.631 -0.091 1.00 8.82 C ATOM 757 C LYS A 48 51.711 -70.793 -1.004 1.00 7.68 C ATOM 758 O LYS A 48 51.431 -71.951 -0.701 1.00 6.47 O ATOM 759 CB LYS A 48 52.298 -69.597 1.082 1.00 9.74 C ATOM 760 CG LYS A 48 51.832 -68.577 2.126 1.00 14.14 C ATOM 761 CD LYS A 48 52.814 -68.548 3.305 1.00 16.32 C ATOM 762 CE LYS A 48 52.712 -69.846 4.118 1.00 20.04 C ATOM 763 NZ LYS A 48 53.264 -69.616 5.484 1.00 23.92 N ATOM 764 H LYS A 48 49.741 -70.487 1.056 1.00 0.00 H ATOM 765 HA LYS A 48 51.408 -68.706 -0.642 1.00 0.00 H ATOM 766 HB2 LYS A 48 52.336 -70.587 1.509 1.00 0.00 H ATOM 767 HB3 LYS A 48 53.286 -69.332 0.733 1.00 0.00 H ATOM 768 HG2 LYS A 48 51.791 -67.595 1.676 1.00 0.00 H ATOM 769 HG3 LYS A 48 50.848 -68.844 2.478 1.00 0.00 H ATOM 770 HD2 LYS A 48 53.820 -68.441 2.929 1.00 0.00 H ATOM 771 HD3 LYS A 48 52.580 -67.709 3.943 1.00 0.00 H ATOM 772 HE2 LYS A 48 51.679 -70.149 4.198 1.00 0.00 H ATOM 773 HE3 LYS A 48 53.280 -70.623 3.631 1.00 0.00 H ATOM 774 HZ1 LYS A 48 53.349 -68.594 5.656 1.00 0.00 H ATOM 775 HZ2 LYS A 48 54.202 -70.060 5.557 1.00 0.00 H ATOM 776 HZ3 LYS A 48 52.626 -70.032 6.191 1.00 0.00 H ATOM 777 N GLN A 49 52.405 -70.477 -2.100 1.00 8.89 N ATOM 778 CA GLN A 49 52.874 -71.518 -3.014 1.00 7.18 C ATOM 779 C GLN A 49 54.120 -72.163 -2.412 1.00 8.23 C ATOM 780 O GLN A 49 55.053 -71.467 -2.010 1.00 9.70 O ATOM 781 CB GLN A 49 53.202 -70.922 -4.382 1.00 11.67 C ATOM 782 CG GLN A 49 51.912 -70.496 -5.082 1.00 15.82 C ATOM 783 CD GLN A 49 52.243 -69.681 -6.327 1.00 20.21 C ATOM 784 OE1 GLN A 49 53.389 -69.271 -6.514 1.00 23.23 O ATOM 785 NE2 GLN A 49 51.306 -69.426 -7.198 1.00 20.67 N ATOM 786 H GLN A 49 52.636 -69.540 -2.278 1.00 0.00 H ATOM 787 HA GLN A 49 52.107 -72.272 -3.125 1.00 0.00 H ATOM 788 HB2 GLN A 49 53.844 -70.064 -4.256 1.00 0.00 H ATOM 789 HB3 GLN A 49 53.701 -71.664 -4.984 1.00 0.00 H ATOM 790 HG2 GLN A 49 51.353 -71.374 -5.367 1.00 0.00 H ATOM 791 HG3 GLN A 49 51.319 -69.895 -4.408 1.00 0.00 H ATOM 792 HE21 GLN A 49 50.396 -69.757 -7.049 1.00 0.00 H ATOM 793 HE22 GLN A 49 51.513 -68.906 -8.002 1.00 0.00 H ATOM 794 N LEU A 50 54.132 -73.491 -2.344 1.00 6.51 N ATOM 795 CA LEU A 50 55.274 -74.209 -1.779 1.00 7.41 C ATOM 796 C LEU A 50 56.340 -74.479 -2.844 1.00 8.27 C ATOM 797 O LEU A 50 56.021 -74.856 -3.972 1.00 8.34 O ATOM 798 CB LEU A 50 54.802 -75.539 -1.186 1.00 7.13 C ATOM 799 CG LEU A 50 53.639 -75.296 -0.219 1.00 7.53 C ATOM 800 CD1 LEU A 50 53.127 -76.643 0.306 1.00 8.14 C ATOM 801 CD2 LEU A 50 54.108 -74.425 0.956 1.00 9.11 C ATOM 802 H LEU A 50 53.359 -73.996 -2.671 1.00 0.00 H ATOM 803 HA LEU A 50 55.713 -73.622 -0.986 1.00 0.00 H ATOM 804 HB2 LEU A 50 54.481 -76.201 -1.977 1.00 0.00 H ATOM 805 HB3 LEU A 50 55.621 -75.995 -0.658 1.00 0.00 H ATOM 806 HG LEU A 50 52.847 -74.793 -0.755 1.00 0.00 H ATOM 807 HD11 LEU A 50 52.154 -76.507 0.755 1.00 0.00 H ATOM 808 HD12 LEU A 50 53.814 -77.025 1.046 1.00 0.00 H ATOM 809 HD13 LEU A 50 53.051 -77.345 -0.511 1.00 0.00 H ATOM 810 HD21 LEU A 50 55.112 -74.702 1.234 1.00 0.00 H ATOM 811 HD22 LEU A 50 53.454 -74.569 1.802 1.00 0.00 H ATOM 812 HD23 LEU A 50 54.089 -73.386 0.664 1.00 0.00 H ATOM 813 N GLU A 51 57.612 -74.271 -2.479 1.00 9.43 N ATOM 814 CA GLU A 51 58.713 -74.488 -3.432 1.00 11.90 C ATOM 815 C GLU A 51 59.248 -75.918 -3.358 1.00 11.49 C ATOM 816 O GLU A 51 59.169 -76.574 -2.321 1.00 9.88 O ATOM 817 CB GLU A 51 59.863 -73.491 -3.195 1.00 16.56 C ATOM 818 CG GLU A 51 59.431 -72.009 -3.399 1.00 26.06 C ATOM 819 CD GLU A 51 58.246 -71.865 -4.357 1.00 29.86 C ATOM 820 OE1 GLU A 51 58.383 -72.262 -5.503 1.00 32.13 O ATOM 821 OE2 GLU A 51 57.222 -71.359 -3.928 1.00 33.44 O ATOM 822 H GLU A 51 57.811 -73.955 -1.574 1.00 0.00 H ATOM 823 HA GLU A 51 58.331 -74.355 -4.433 1.00 0.00 H ATOM 824 HB2 GLU A 51 60.217 -73.597 -2.176 1.00 0.00 H ATOM 825 HB3 GLU A 51 60.682 -73.737 -3.853 1.00 0.00 H ATOM 826 HG2 GLU A 51 59.161 -71.597 -2.438 1.00 0.00 H ATOM 827 HG3 GLU A 51 60.268 -71.453 -3.802 1.00 0.00 H ATOM 828 N ASP A 52 59.748 -76.397 -4.503 1.00 12.71 N ATOM 829 CA ASP A 52 60.247 -77.768 -4.615 1.00 16.56 C ATOM 830 C ASP A 52 61.546 -78.019 -3.825 1.00 15.83 C ATOM 831 O ASP A 52 61.874 -79.170 -3.537 1.00 17.21 O ATOM 832 CB ASP A 52 60.458 -78.108 -6.092 1.00 21.05 C ATOM 833 CG ASP A 52 59.109 -78.178 -6.795 1.00 25.12 C ATOM 834 OD1 ASP A 52 58.120 -77.856 -6.161 1.00 28.37 O ATOM 835 OD2 ASP A 52 59.085 -78.554 -7.956 1.00 25.82 O ATOM 836 H ASP A 52 59.750 -75.840 -5.301 1.00 0.00 H ATOM 837 HA ASP A 52 59.508 -78.436 -4.226 1.00 0.00 H ATOM 838 HB2 ASP A 52 61.069 -77.357 -6.564 1.00 0.00 H ATOM 839 HB3 ASP A 52 60.936 -79.063 -6.167 1.00 0.00 H ATOM 840 N GLY A 53 62.289 -76.968 -3.484 1.00 15.00 N ATOM 841 CA GLY A 53 63.553 -77.138 -2.739 1.00 11.77 C ATOM 842 C GLY A 53 63.373 -76.996 -1.219 1.00 11.10 C ATOM 843 O GLY A 53 64.353 -77.042 -0.475 1.00 11.25 O ATOM 844 H GLY A 53 61.998 -76.068 -3.740 1.00 0.00 H ATOM 845 HA2 GLY A 53 63.962 -78.117 -2.946 1.00 0.00 H ATOM 846 HA3 GLY A 53 64.252 -76.390 -3.081 1.00 0.00 H ATOM 847 N ARG A 54 62.140 -76.835 -0.761 1.00 8.53 N ATOM 848 CA ARG A 54 61.874 -76.701 0.688 1.00 9.05 C ATOM 849 C ARG A 54 61.138 -77.937 1.237 1.00 8.96 C ATOM 850 O ARG A 54 60.630 -78.754 0.469 1.00 11.60 O ATOM 851 CB ARG A 54 61.017 -75.459 0.921 1.00 7.97 C ATOM 852 CG ARG A 54 61.737 -74.167 0.490 1.00 9.62 C ATOM 853 CD ARG A 54 63.100 -74.021 1.178 1.00 12.20 C ATOM 854 NE ARG A 54 63.565 -72.643 1.071 1.00 18.23 N ATOM 855 CZ ARG A 54 64.585 -72.203 1.800 1.00 22.08 C ATOM 856 NH1 ARG A 54 65.783 -72.684 1.605 1.00 23.38 N ATOM 857 NH2 ARG A 54 64.388 -71.292 2.713 1.00 25.50 N ATOM 858 H ARG A 54 61.388 -76.813 -1.396 1.00 0.00 H ATOM 859 HA ARG A 54 62.802 -76.602 1.226 1.00 0.00 H ATOM 860 HB2 ARG A 54 60.118 -75.558 0.338 1.00 0.00 H ATOM 861 HB3 ARG A 54 60.760 -75.394 1.968 1.00 0.00 H ATOM 862 HG2 ARG A 54 61.848 -74.133 -0.583 1.00 0.00 H ATOM 863 HG3 ARG A 54 61.117 -73.329 0.774 1.00 0.00 H ATOM 864 HD2 ARG A 54 63.000 -74.278 2.221 1.00 0.00 H ATOM 865 HD3 ARG A 54 63.822 -74.675 0.713 1.00 0.00 H ATOM 866 HE ARG A 54 63.117 -72.030 0.450 1.00 0.00 H ATOM 867 HH11 ARG A 54 65.933 -73.384 0.906 1.00 0.00 H ATOM 868 HH12 ARG A 54 66.550 -72.352 2.153 1.00 0.00 H ATOM 869 HH21 ARG A 54 63.470 -70.926 2.863 1.00 0.00 H ATOM 870 HH22 ARG A 54 65.155 -70.960 3.261 1.00 0.00 H ATOM 871 N THR A 55 61.089 -78.070 2.582 1.00 9.05 N ATOM 872 CA THR A 55 60.407 -79.210 3.232 1.00 9.03 C ATOM 873 C THR A 55 59.094 -78.795 3.898 1.00 8.15 C ATOM 874 O THR A 55 58.815 -77.612 4.091 1.00 5.91 O ATOM 875 CB THR A 55 61.266 -79.846 4.335 1.00 11.15 C ATOM 876 OG1 THR A 55 61.510 -78.896 5.362 1.00 11.95 O ATOM 877 CG2 THR A 55 62.598 -80.336 3.757 1.00 11.71 C ATOM 878 H THR A 55 61.512 -77.385 3.137 1.00 0.00 H ATOM 879 HA THR A 55 60.193 -79.963 2.500 1.00 0.00 H ATOM 880 HB THR A 55 60.729 -80.692 4.737 1.00 0.00 H ATOM 881 HG1 THR A 55 62.404 -79.030 5.684 1.00 0.00 H ATOM 882 HG21 THR A 55 63.286 -79.508 3.682 1.00 0.00 H ATOM 883 HG22 THR A 55 62.436 -80.760 2.776 1.00 0.00 H ATOM 884 HG23 THR A 55 63.015 -81.094 4.411 1.00 0.00 H ATOM 885 N LEU A 56 58.308 -79.813 4.267 1.00 6.91 N ATOM 886 CA LEU A 56 57.023 -79.589 4.945 1.00 8.29 C ATOM 887 C LEU A 56 57.219 -78.844 6.266 1.00 8.05 C ATOM 888 O LEU A 56 56.432 -77.957 6.595 1.00 10.17 O ATOM 889 CB LEU A 56 56.328 -80.925 5.252 1.00 6.60 C ATOM 890 CG LEU A 56 56.006 -81.693 3.965 1.00 7.73 C ATOM 891 CD1 LEU A 56 55.504 -83.089 4.340 1.00 9.85 C ATOM 892 CD2 LEU A 56 54.915 -80.967 3.166 1.00 8.64 C ATOM 893 H LEU A 56 58.601 -80.732 4.069 1.00 0.00 H ATOM 894 HA LEU A 56 56.377 -78.995 4.329 1.00 0.00 H ATOM 895 HB2 LEU A 56 56.980 -81.528 5.866 1.00 0.00 H ATOM 896 HB3 LEU A 56 55.411 -80.733 5.790 1.00 0.00 H ATOM 897 HG LEU A 56 56.907 -81.793 3.378 1.00 0.00 H ATOM 898 HD11 LEU A 56 55.177 -83.605 3.449 1.00 0.00 H ATOM 899 HD12 LEU A 56 54.677 -83.002 5.029 1.00 0.00 H ATOM 900 HD13 LEU A 56 56.303 -83.646 4.806 1.00 0.00 H ATOM 901 HD21 LEU A 56 55.333 -80.113 2.668 1.00 0.00 H ATOM 902 HD22 LEU A 56 54.134 -80.641 3.837 1.00 0.00 H ATOM 903 HD23 LEU A 56 54.497 -81.639 2.433 1.00 0.00 H ATOM 904 N SER A 57 58.244 -79.213 7.045 1.00 8.92 N ATOM 905 CA SER A 57 58.451 -78.551 8.334 1.00 9.00 C ATOM 906 C SER A 57 58.727 -77.057 8.173 1.00 9.44 C ATOM 907 O SER A 57 58.399 -76.263 9.054 1.00 10.91 O ATOM 908 CB SER A 57 59.585 -79.200 9.130 1.00 10.32 C ATOM 909 OG SER A 57 60.799 -79.071 8.402 1.00 13.59 O ATOM 910 H SER A 57 58.834 -79.940 6.779 1.00 0.00 H ATOM 911 HA SER A 57 57.539 -78.652 8.903 1.00 0.00 H ATOM 912 HB2 SER A 57 59.679 -78.676 10.066 1.00 0.00 H ATOM 913 HB3 SER A 57 59.352 -80.246 9.282 1.00 0.00 H ATOM 914 HG SER A 57 61.499 -78.866 9.026 1.00 0.00 H ATOM 915 N ASP A 58 59.331 -76.680 7.061 1.00 9.11 N ATOM 916 CA ASP A 58 59.644 -75.273 6.825 1.00 7.91 C ATOM 917 C ASP A 58 58.368 -74.435 6.768 1.00 9.12 C ATOM 918 O ASP A 58 58.387 -73.246 7.084 1.00 8.61 O ATOM 919 CB ASP A 58 60.416 -75.118 5.511 1.00 8.41 C ATOM 920 CG ASP A 58 61.820 -75.695 5.654 1.00 11.50 C ATOM 921 OD1 ASP A 58 62.272 -75.833 6.779 1.00 10.05 O ATOM 922 OD2 ASP A 58 62.423 -75.993 4.636 1.00 11.70 O ATOM 923 H ASP A 58 59.586 -77.357 6.393 1.00 0.00 H ATOM 924 HA ASP A 58 60.261 -74.913 7.634 1.00 0.00 H ATOM 925 HB2 ASP A 58 59.894 -75.630 4.718 1.00 0.00 H ATOM 926 HB3 ASP A 58 60.489 -74.072 5.254 1.00 0.00 H ATOM 927 N TYR A 59 57.256 -75.057 6.360 1.00 7.97 N ATOM 928 CA TYR A 59 55.974 -74.345 6.264 1.00 8.45 C ATOM 929 C TYR A 59 55.085 -74.620 7.476 1.00 10.98 C ATOM 930 O TYR A 59 53.887 -74.343 7.444 1.00 12.95 O ATOM 931 CB TYR A 59 55.212 -74.755 5.004 1.00 7.94 C ATOM 932 CG TYR A 59 55.925 -74.225 3.792 1.00 6.91 C ATOM 933 CD1 TYR A 59 55.617 -72.953 3.291 1.00 6.98 C ATOM 934 CD2 TYR A 59 56.895 -75.007 3.168 1.00 4.59 C ATOM 935 CE1 TYR A 59 56.286 -72.467 2.162 1.00 6.52 C ATOM 936 CE2 TYR A 59 57.563 -74.524 2.043 1.00 5.39 C ATOM 937 CZ TYR A 59 57.261 -73.254 1.537 1.00 6.76 C ATOM 938 OH TYR A 59 57.922 -72.778 0.424 1.00 7.63 O ATOM 939 H TYR A 59 57.296 -76.009 6.127 1.00 0.00 H ATOM 940 HA TYR A 59 56.161 -73.282 6.241 1.00 0.00 H ATOM 941 HB2 TYR A 59 55.163 -75.833 4.942 1.00 0.00 H ATOM 942 HB3 TYR A 59 54.212 -74.349 5.042 1.00 0.00 H ATOM 943 HD1 TYR A 59 54.864 -72.349 3.775 1.00 0.00 H ATOM 944 HD2 TYR A 59 57.131 -75.987 3.556 1.00 0.00 H ATOM 945 HE1 TYR A 59 56.051 -71.487 1.773 1.00 0.00 H ATOM 946 HE2 TYR A 59 58.304 -75.132 1.565 1.00 0.00 H ATOM 947 HH TYR A 59 58.795 -72.488 0.699 1.00 0.00 H ATOM 948 N ASN A 60 55.676 -75.162 8.544 1.00 12.38 N ATOM 949 CA ASN A 60 54.954 -75.471 9.775 1.00 13.94 C ATOM 950 C ASN A 60 53.678 -76.263 9.502 1.00 14.16 C ATOM 951 O ASN A 60 52.658 -76.060 10.160 1.00 14.26 O ATOM 952 CB ASN A 60 54.633 -74.190 10.555 1.00 19.23 C ATOM 953 CG ASN A 60 53.562 -73.377 9.834 1.00 22.65 C ATOM 954 OD1 ASN A 60 52.391 -73.755 9.825 1.00 25.45 O ATOM 955 ND2 ASN A 60 53.898 -72.277 9.219 1.00 24.09 N ATOM 956 H ASN A 60 56.630 -75.359 8.506 1.00 0.00 H ATOM 957 HA ASN A 60 55.601 -76.083 10.387 1.00 0.00 H ATOM 958 HB2 ASN A 60 54.278 -74.452 11.541 1.00 0.00 H ATOM 959 HB3 ASN A 60 55.529 -73.595 10.646 1.00 0.00 H ATOM 960 HD21 ASN A 60 54.831 -71.979 9.222 1.00 0.00 H ATOM 961 HD22 ASN A 60 53.217 -71.748 8.753 1.00 0.00 H ATOM 962 N ILE A 61 53.750 -77.190 8.551 1.00 11.08 N ATOM 963 CA ILE A 61 52.597 -78.028 8.230 1.00 11.78 C ATOM 964 C ILE A 61 52.538 -79.163 9.252 1.00 13.74 C ATOM 965 O ILE A 61 53.523 -79.872 9.456 1.00 14.60 O ATOM 966 CB ILE A 61 52.727 -78.535 6.786 1.00 11.80 C ATOM 967 CG1 ILE A 61 52.624 -77.333 5.844 1.00 11.56 C ATOM 968 CG2 ILE A 61 51.604 -79.521 6.465 1.00 13.29 C ATOM 969 CD1 ILE A 61 52.964 -77.744 4.409 1.00 11.42 C ATOM 970 H ILE A 61 54.599 -77.334 8.082 1.00 0.00 H ATOM 971 HA ILE A 61 51.696 -77.437 8.326 1.00 0.00 H ATOM 972 HB ILE A 61 53.685 -79.017 6.661 1.00 0.00 H ATOM 973 HG12 ILE A 61 51.618 -76.942 5.873 1.00 0.00 H ATOM 974 HG13 ILE A 61 53.312 -76.566 6.167 1.00 0.00 H ATOM 975 HG21 ILE A 61 50.657 -79.019 6.563 1.00 0.00 H ATOM 976 HG22 ILE A 61 51.643 -80.358 7.146 1.00 0.00 H ATOM 977 HG23 ILE A 61 51.717 -79.878 5.451 1.00 0.00 H ATOM 978 HD11 ILE A 61 52.641 -76.971 3.727 1.00 0.00 H ATOM 979 HD12 ILE A 61 52.462 -78.668 4.168 1.00 0.00 H ATOM 980 HD13 ILE A 61 54.032 -77.880 4.317 1.00 0.00 H ATOM 981 N GLN A 62 51.392 -79.298 9.938 1.00 13.97 N ATOM 982 CA GLN A 62 51.221 -80.308 10.992 1.00 15.52 C ATOM 983 C GLN A 62 50.316 -81.460 10.546 1.00 13.94 C ATOM 984 O GLN A 62 49.679 -81.404 9.494 1.00 12.15 O ATOM 985 CB GLN A 62 50.618 -79.624 12.220 1.00 19.53 C ATOM 986 CG GLN A 62 51.658 -78.693 12.848 1.00 26.38 C ATOM 987 CD GLN A 62 51.035 -77.920 14.006 1.00 30.61 C ATOM 988 OE1 GLN A 62 50.737 -78.498 15.051 1.00 33.23 O ATOM 989 NE2 GLN A 62 50.816 -76.639 13.880 1.00 32.71 N ATOM 990 H GLN A 62 50.656 -78.679 9.753 1.00 0.00 H ATOM 991 HA GLN A 62 52.192 -80.710 11.240 1.00 0.00 H ATOM 992 HB2 GLN A 62 49.752 -79.050 11.923 1.00 0.00 H ATOM 993 HB3 GLN A 62 50.325 -80.372 12.941 1.00 0.00 H ATOM 994 HG2 GLN A 62 52.489 -79.279 13.213 1.00 0.00 H ATOM 995 HG3 GLN A 62 52.011 -77.996 12.103 1.00 0.00 H ATOM 996 HE21 GLN A 62 51.051 -76.181 13.046 1.00 0.00 H ATOM 997 HE22 GLN A 62 50.418 -76.134 14.620 1.00 0.00 H ATOM 998 N LYS A 63 50.303 -82.518 11.359 1.00 11.73 N ATOM 999 CA LYS A 63 49.501 -83.692 11.016 1.00 11.97 C ATOM 1000 C LYS A 63 48.054 -83.318 10.697 1.00 10.41 C ATOM 1001 O LYS A 63 47.467 -82.433 11.320 1.00 9.59 O ATOM 1002 CB LYS A 63 49.499 -84.751 12.123 1.00 13.73 C ATOM 1003 CG LYS A 63 48.928 -84.147 13.411 1.00 16.98 C ATOM 1004 CD LYS A 63 49.145 -85.111 14.595 1.00 20.19 C ATOM 1005 CE LYS A 63 50.536 -84.901 15.208 1.00 23.42 C ATOM 1006 NZ LYS A 63 50.711 -85.822 16.367 1.00 25.97 N ATOM 1007 H LYS A 63 50.864 -82.517 12.160 1.00 0.00 H ATOM 1008 HA LYS A 63 49.940 -84.151 10.141 1.00 0.00 H ATOM 1009 HB2 LYS A 63 48.887 -85.587 11.815 1.00 0.00 H ATOM 1010 HB3 LYS A 63 50.507 -85.090 12.304 1.00 0.00 H ATOM 1011 HG2 LYS A 63 49.421 -83.206 13.614 1.00 0.00 H ATOM 1012 HG3 LYS A 63 47.870 -83.973 13.282 1.00 0.00 H ATOM 1013 HD2 LYS A 63 48.392 -84.922 15.347 1.00 0.00 H ATOM 1014 HD3 LYS A 63 49.056 -86.133 14.253 1.00 0.00 H ATOM 1015 HE2 LYS A 63 51.295 -85.108 14.470 1.00 0.00 H ATOM 1016 HE3 LYS A 63 50.630 -83.879 15.544 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 49.781 -86.064 16.763 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 51.289 -85.355 17.097 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 51.187 -86.691 16.051 1.00 0.00 H ATOM 1020 N GLU A 64 47.505 -84.002 9.696 1.00 10.04 N ATOM 1021 CA GLU A 64 46.137 -83.774 9.226 1.00 10.94 C ATOM 1022 C GLU A 64 45.961 -82.409 8.575 1.00 9.74 C ATOM 1023 O GLU A 64 44.840 -81.915 8.460 1.00 9.42 O ATOM 1024 CB GLU A 64 45.063 -83.942 10.301 1.00 18.31 C ATOM 1025 CG GLU A 64 45.044 -85.397 10.776 1.00 24.16 C ATOM 1026 CD GLU A 64 43.822 -85.635 11.658 1.00 29.00 C ATOM 1027 OE1 GLU A 64 43.172 -84.666 12.010 1.00 31.72 O ATOM 1028 OE2 GLU A 64 43.555 -86.785 11.967 1.00 32.61 O ATOM 1029 H GLU A 64 48.047 -84.680 9.240 1.00 0.00 H ATOM 1030 HA GLU A 64 45.929 -84.467 8.426 1.00 0.00 H ATOM 1031 HB2 GLU A 64 45.282 -83.285 11.129 1.00 0.00 H ATOM 1032 HB3 GLU A 64 44.093 -83.688 9.898 1.00 0.00 H ATOM 1033 HG2 GLU A 64 44.998 -86.041 9.912 1.00 0.00 H ATOM 1034 HG3 GLU A 64 45.934 -85.607 11.352 1.00 0.00 H ATOM 1035 N SER A 65 47.044 -81.835 8.083 1.00 6.85 N ATOM 1036 CA SER A 65 46.970 -80.572 7.366 1.00 6.90 C ATOM 1037 C SER A 65 46.444 -80.854 5.967 1.00 4.72 C ATOM 1038 O SER A 65 46.676 -81.930 5.416 1.00 3.91 O ATOM 1039 CB SER A 65 48.350 -79.931 7.292 1.00 7.28 C ATOM 1040 OG SER A 65 48.714 -79.436 8.573 1.00 10.56 O ATOM 1041 H SER A 65 47.905 -82.292 8.182 1.00 0.00 H ATOM 1042 HA SER A 65 46.287 -79.896 7.860 1.00 0.00 H ATOM 1043 HB2 SER A 65 49.070 -80.673 6.985 1.00 0.00 H ATOM 1044 HB3 SER A 65 48.332 -79.131 6.565 1.00 0.00 H ATOM 1045 HG SER A 65 48.336 -78.559 8.671 1.00 0.00 H ATOM 1046 N THR A 66 45.738 -79.880 5.386 1.00 4.48 N ATOM 1047 CA THR A 66 45.186 -80.026 4.040 1.00 3.80 C ATOM 1048 C THR A 66 45.929 -79.104 3.073 1.00 4.60 C ATOM 1049 O THR A 66 46.009 -77.893 3.280 1.00 5.33 O ATOM 1050 CB THR A 66 43.697 -79.671 4.029 1.00 2.85 C ATOM 1051 OG1 THR A 66 42.997 -80.537 4.912 1.00 2.15 O ATOM 1052 CG2 THR A 66 43.144 -79.827 2.612 1.00 3.40 C ATOM 1053 H THR A 66 45.589 -79.041 5.867 1.00 0.00 H ATOM 1054 HA THR A 66 45.306 -81.051 3.699 1.00 0.00 H ATOM 1055 HB THR A 66 43.570 -78.648 4.348 1.00 0.00 H ATOM 1056 HG1 THR A 66 43.638 -80.945 5.498 1.00 0.00 H ATOM 1057 HG21 THR A 66 42.064 -79.839 2.646 1.00 0.00 H ATOM 1058 HG22 THR A 66 43.500 -80.754 2.186 1.00 0.00 H ATOM 1059 HG23 THR A 66 43.476 -79.000 2.002 1.00 0.00 H ATOM 1060 N LEU A 67 46.433 -79.699 1.997 1.00 4.17 N ATOM 1061 CA LEU A 67 47.138 -78.970 0.946 1.00 3.85 C ATOM 1062 C LEU A 67 46.194 -78.851 -0.245 1.00 3.80 C ATOM 1063 O LEU A 67 45.272 -79.648 -0.406 1.00 5.54 O ATOM 1064 CB LEU A 67 48.410 -79.750 0.541 1.00 7.18 C ATOM 1065 CG LEU A 67 49.629 -79.220 1.295 1.00 9.67 C ATOM 1066 CD1 LEU A 67 49.457 -79.432 2.801 1.00 8.12 C ATOM 1067 CD2 LEU A 67 50.883 -79.951 0.814 1.00 11.66 C ATOM 1068 H LEU A 67 46.299 -80.661 1.880 1.00 0.00 H ATOM 1069 HA LEU A 67 47.394 -77.979 1.294 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.275 -80.793 0.782 1.00 0.00 H ATOM 1071 HB3 LEU A 67 48.583 -79.650 -0.522 1.00 0.00 H ATOM 1072 HG LEU A 67 49.732 -78.177 1.086 1.00 0.00 H ATOM 1073 HD11 LEU A 67 49.410 -80.490 3.013 1.00 0.00 H ATOM 1074 HD12 LEU A 67 48.545 -78.958 3.132 1.00 0.00 H ATOM 1075 HD13 LEU A 67 50.296 -78.997 3.323 1.00 0.00 H ATOM 1076 HD21 LEU A 67 50.825 -80.989 1.094 1.00 0.00 H ATOM 1077 HD22 LEU A 67 51.756 -79.504 1.268 1.00 0.00 H ATOM 1078 HD23 LEU A 67 50.956 -79.871 -0.260 1.00 0.00 H ATOM 1079 N HIS A 68 46.439 -77.845 -1.087 1.00 2.94 N ATOM 1080 CA HIS A 68 45.626 -77.622 -2.280 1.00 4.17 C ATOM 1081 C HIS A 68 46.498 -77.825 -3.512 1.00 5.32 C ATOM 1082 O HIS A 68 47.604 -77.288 -3.596 1.00 7.70 O ATOM 1083 CB HIS A 68 45.067 -76.197 -2.277 1.00 5.57 C ATOM 1084 CG HIS A 68 44.043 -76.056 -1.185 1.00 9.95 C ATOM 1085 ND1 HIS A 68 44.384 -75.657 0.098 1.00 13.74 N ATOM 1086 CD2 HIS A 68 42.685 -76.250 -1.169 1.00 12.79 C ATOM 1087 CE1 HIS A 68 43.254 -75.625 0.826 1.00 14.75 C ATOM 1088 NE2 HIS A 68 42.188 -75.978 0.102 1.00 16.30 N ATOM 1089 H HIS A 68 47.188 -77.242 -0.911 1.00 0.00 H ATOM 1090 HA HIS A 68 44.810 -78.331 -2.302 1.00 0.00 H ATOM 1091 HB2 HIS A 68 45.872 -75.497 -2.104 1.00 0.00 H ATOM 1092 HB3 HIS A 68 44.612 -75.986 -3.232 1.00 0.00 H ATOM 1093 HD1 HIS A 68 45.285 -75.439 0.416 1.00 0.00 H ATOM 1094 HD2 HIS A 68 42.091 -76.562 -2.016 1.00 0.00 H ATOM 1095 HE1 HIS A 68 43.215 -75.347 1.869 1.00 0.00 H ATOM 1096 N LEU A 69 45.996 -78.602 -4.471 1.00 5.29 N ATOM 1097 CA LEU A 69 46.731 -78.877 -5.706 1.00 3.97 C ATOM 1098 C LEU A 69 46.100 -78.098 -6.853 1.00 5.07 C ATOM 1099 O LEU A 69 44.884 -78.135 -7.044 1.00 4.34 O ATOM 1100 CB LEU A 69 46.679 -80.385 -6.022 1.00 6.08 C ATOM 1101 CG LEU A 69 47.253 -80.711 -7.409 1.00 7.37 C ATOM 1102 CD1 LEU A 69 48.714 -80.280 -7.510 1.00 6.87 C ATOM 1103 CD2 LEU A 69 47.165 -82.221 -7.639 1.00 9.96 C ATOM 1104 H LEU A 69 45.113 -79.001 -4.346 1.00 0.00 H ATOM 1105 HA LEU A 69 47.760 -78.566 -5.598 1.00 0.00 H ATOM 1106 HB2 LEU A 69 47.233 -80.917 -5.265 1.00 0.00 H ATOM 1107 HB3 LEU A 69 45.651 -80.717 -5.985 1.00 0.00 H ATOM 1108 HG LEU A 69 46.677 -80.208 -8.165 1.00 0.00 H ATOM 1109 HD11 LEU A 69 49.256 -80.644 -6.653 1.00 0.00 H ATOM 1110 HD12 LEU A 69 48.777 -79.204 -7.552 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.141 -80.697 -8.406 1.00 0.00 H ATOM 1112 HD21 LEU A 69 46.146 -82.549 -7.493 1.00 0.00 H ATOM 1113 HD22 LEU A 69 47.811 -82.730 -6.938 1.00 0.00 H ATOM 1114 HD23 LEU A 69 47.476 -82.451 -8.647 1.00 0.00 H ATOM 1115 N VAL A 70 46.940 -77.402 -7.633 1.00 4.29 N ATOM 1116 CA VAL A 70 46.511 -76.617 -8.786 1.00 6.26 C ATOM 1117 C VAL A 70 47.225 -77.171 -10.014 1.00 9.22 C ATOM 1118 O VAL A 70 48.388 -77.564 -9.955 1.00 9.36 O ATOM 1119 CB VAL A 70 46.859 -75.143 -8.542 1.00 8.69 C ATOM 1120 CG1 VAL A 70 47.051 -74.378 -9.859 1.00 9.76 C ATOM 1121 CG2 VAL A 70 45.751 -74.472 -7.742 1.00 8.54 C ATOM 1122 H VAL A 70 47.891 -77.423 -7.436 1.00 0.00 H ATOM 1123 HA VAL A 70 45.452 -76.733 -8.924 1.00 0.00 H ATOM 1124 HB VAL A 70 47.748 -75.112 -7.956 1.00 0.00 H ATOM 1125 HG11 VAL A 70 47.962 -74.703 -10.338 1.00 0.00 H ATOM 1126 HG12 VAL A 70 47.110 -73.320 -9.655 1.00 0.00 H ATOM 1127 HG13 VAL A 70 46.213 -74.571 -10.512 1.00 0.00 H ATOM 1128 HG21 VAL A 70 45.571 -75.039 -6.843 1.00 0.00 H ATOM 1129 HG22 VAL A 70 44.852 -74.431 -8.335 1.00 0.00 H ATOM 1130 HG23 VAL A 70 46.064 -73.473 -7.482 1.00 0.00 H ATOM 1131 N LEU A 71 46.495 -77.213 -11.116 1.00 12.71 N ATOM 1132 CA LEU A 71 47.020 -77.738 -12.380 1.00 16.06 C ATOM 1133 C LEU A 71 47.367 -76.602 -13.338 1.00 18.09 C ATOM 1134 O LEU A 71 46.611 -75.640 -13.478 1.00 19.26 O ATOM 1135 CB LEU A 71 45.973 -78.644 -13.036 1.00 17.10 C ATOM 1136 CG LEU A 71 45.562 -79.762 -12.068 1.00 19.37 C ATOM 1137 CD1 LEU A 71 44.515 -80.653 -12.745 1.00 17.51 C ATOM 1138 CD2 LEU A 71 46.788 -80.608 -11.682 1.00 19.57 C ATOM 1139 H LEU A 71 45.575 -76.890 -11.076 1.00 0.00 H ATOM 1140 HA LEU A 71 47.913 -78.315 -12.192 1.00 0.00 H ATOM 1141 HB2 LEU A 71 45.105 -78.057 -13.296 1.00 0.00 H ATOM 1142 HB3 LEU A 71 46.389 -79.083 -13.931 1.00 0.00 H ATOM 1143 HG LEU A 71 45.133 -79.322 -11.179 1.00 0.00 H ATOM 1144 HD11 LEU A 71 44.931 -81.074 -13.649 1.00 0.00 H ATOM 1145 HD12 LEU A 71 43.645 -80.063 -12.990 1.00 0.00 H ATOM 1146 HD13 LEU A 71 44.233 -81.449 -12.073 1.00 0.00 H ATOM 1147 HD21 LEU A 71 47.443 -80.713 -12.535 1.00 0.00 H ATOM 1148 HD22 LEU A 71 46.467 -81.587 -11.354 1.00 0.00 H ATOM 1149 HD23 LEU A 71 47.321 -80.122 -10.878 1.00 0.00 H ATOM 1150 N ARG A 72 48.517 -76.728 -14.001 1.00 21.47 N ATOM 1151 CA ARG A 72 48.977 -75.719 -14.960 1.00 25.83 C ATOM 1152 C ARG A 72 49.139 -76.342 -16.342 1.00 27.74 C ATOM 1153 O ARG A 72 49.706 -77.425 -16.481 1.00 30.65 O ATOM 1154 CB ARG A 72 50.326 -75.153 -14.504 1.00 28.49 C ATOM 1155 CG ARG A 72 50.830 -74.124 -15.523 1.00 31.79 C ATOM 1156 CD ARG A 72 52.097 -73.456 -14.988 1.00 34.05 C ATOM 1157 NE ARG A 72 52.718 -72.643 -16.029 1.00 35.08 N ATOM 1158 CZ ARG A 72 53.690 -71.784 -15.742 1.00 34.67 C ATOM 1159 NH1 ARG A 72 54.655 -72.135 -14.936 1.00 35.02 N ATOM 1160 NH2 ARG A 72 53.681 -70.589 -16.267 1.00 34.97 N ATOM 1161 H ARG A 72 49.070 -77.523 -13.846 1.00 0.00 H ATOM 1162 HA ARG A 72 48.260 -74.911 -15.016 1.00 0.00 H ATOM 1163 HB2 ARG A 72 50.208 -74.678 -13.541 1.00 0.00 H ATOM 1164 HB3 ARG A 72 51.043 -75.956 -14.424 1.00 0.00 H ATOM 1165 HG2 ARG A 72 51.055 -74.617 -16.457 1.00 0.00 H ATOM 1166 HG3 ARG A 72 50.071 -73.374 -15.684 1.00 0.00 H ATOM 1167 HD2 ARG A 72 51.843 -72.826 -14.150 1.00 0.00 H ATOM 1168 HD3 ARG A 72 52.791 -74.218 -14.664 1.00 0.00 H ATOM 1169 HE ARG A 72 52.413 -72.732 -16.956 1.00 0.00 H ATOM 1170 HH11 ARG A 72 54.662 -73.050 -14.534 1.00 0.00 H ATOM 1171 HH12 ARG A 72 55.386 -71.488 -14.720 1.00 0.00 H ATOM 1172 HH21 ARG A 72 52.942 -70.321 -16.886 1.00 0.00 H ATOM 1173 HH22 ARG A 72 54.412 -69.942 -16.052 1.00 0.00 H ATOM 1174 N LEU A 73 48.647 -75.642 -17.365 0.45 28.93 N ATOM 1175 CA LEU A 73 48.750 -76.122 -18.747 0.45 30.76 C ATOM 1176 C LEU A 73 49.532 -75.122 -19.592 0.45 32.18 C ATOM 1177 O LEU A 73 49.367 -73.911 -19.448 0.45 32.31 O ATOM 1178 CB LEU A 73 47.351 -76.311 -19.342 0.45 30.53 C ATOM 1179 CG LEU A 73 46.563 -77.337 -18.517 0.45 30.16 C ATOM 1180 CD1 LEU A 73 45.132 -77.423 -19.057 0.45 29.57 C ATOM 1181 CD2 LEU A 73 47.232 -78.722 -18.607 0.45 29.11 C ATOM 1182 H LEU A 73 48.214 -74.781 -17.190 1.00 0.00 H ATOM 1183 HA LEU A 73 49.270 -77.069 -18.768 1.00 0.00 H ATOM 1184 HB2 LEU A 73 46.828 -75.366 -19.334 1.00 0.00 H ATOM 1185 HB3 LEU A 73 47.439 -76.662 -20.359 1.00 0.00 H ATOM 1186 HG LEU A 73 46.535 -77.017 -17.484 1.00 0.00 H ATOM 1187 HD11 LEU A 73 44.577 -76.549 -18.747 1.00 0.00 H ATOM 1188 HD12 LEU A 73 44.653 -78.310 -18.668 1.00 0.00 H ATOM 1189 HD13 LEU A 73 45.155 -77.470 -20.136 1.00 0.00 H ATOM 1190 HD21 LEU A 73 47.649 -78.865 -19.594 1.00 0.00 H ATOM 1191 HD22 LEU A 73 46.501 -79.495 -18.413 1.00 0.00 H ATOM 1192 HD23 LEU A 73 48.020 -78.790 -17.871 1.00 0.00 H ATOM 1193 N ARG A 74 50.384 -75.640 -20.477 0.45 33.82 N ATOM 1194 CA ARG A 74 51.196 -74.791 -21.353 0.45 35.33 C ATOM 1195 C ARG A 74 51.033 -75.227 -22.806 0.45 36.22 C ATOM 1196 O ARG A 74 51.170 -76.407 -23.130 0.45 36.70 O ATOM 1197 CB ARG A 74 52.669 -74.894 -20.940 0.45 36.91 C ATOM 1198 CG ARG A 74 53.534 -74.013 -21.846 0.45 38.62 C ATOM 1199 CD ARG A 74 54.985 -74.060 -21.363 0.45 39.75 C ATOM 1200 NE ARG A 74 55.119 -73.330 -20.099 0.45 41.13 N ATOM 1201 CZ ARG A 74 55.732 -73.862 -19.041 0.45 41.91 C ATOM 1202 NH1 ARG A 74 56.798 -74.597 -19.206 0.45 41.93 N ATOM 1203 NH2 ARG A 74 55.264 -73.649 -17.841 0.45 42.75 N ATOM 1204 H ARG A 74 50.468 -76.613 -20.544 1.00 0.00 H ATOM 1205 HA ARG A 74 50.880 -73.760 -21.261 1.00 0.00 H ATOM 1206 HB2 ARG A 74 52.776 -74.568 -19.915 1.00 0.00 H ATOM 1207 HB3 ARG A 74 52.994 -75.920 -21.024 1.00 0.00 H ATOM 1208 HG2 ARG A 74 53.482 -74.376 -22.862 1.00 0.00 H ATOM 1209 HG3 ARG A 74 53.177 -72.995 -21.807 1.00 0.00 H ATOM 1210 HD2 ARG A 74 55.279 -75.091 -21.225 1.00 0.00 H ATOM 1211 HD3 ARG A 74 55.622 -73.606 -22.109 1.00 0.00 H ATOM 1212 HE ARG A 74 54.748 -72.425 -20.030 1.00 0.00 H ATOM 1213 HH11 ARG A 74 57.156 -74.760 -20.125 1.00 0.00 H ATOM 1214 HH12 ARG A 74 57.258 -74.996 -18.412 1.00 0.00 H ATOM 1215 HH21 ARG A 74 54.447 -73.086 -17.716 1.00 0.00 H ATOM 1216 HH22 ARG A 74 55.724 -74.046 -17.047 1.00 0.00 H ATOM 1217 N GLY A 75 50.740 -74.264 -23.677 0.25 36.31 N ATOM 1218 CA GLY A 75 50.556 -74.545 -25.101 0.25 36.07 C ATOM 1219 C GLY A 75 51.853 -74.325 -25.871 0.25 36.16 C ATOM 1220 O GLY A 75 52.883 -73.988 -25.288 0.25 36.26 O ATOM 1221 H GLY A 75 50.644 -73.343 -23.356 1.00 0.00 H ATOM 1222 HA2 GLY A 75 50.235 -75.570 -25.230 1.00 0.00 H ATOM 1223 HA3 GLY A 75 49.799 -73.886 -25.497 1.00 0.00 H ATOM 1224 N GLY A 76 51.795 -74.515 -27.185 0.25 36.05 N ATOM 1225 CA GLY A 76 52.971 -74.330 -28.025 0.25 36.19 C ATOM 1226 C GLY A 76 53.506 -72.907 -27.905 0.25 36.20 C ATOM 1227 O GLY A 76 54.525 -72.625 -28.512 1.00 0.00 O ATOM 1228 OXT GLY A 76 52.887 -72.121 -27.207 1.00 0.00 O ATOM 1229 H GLY A 76 50.946 -74.781 -27.596 1.00 0.00 H ATOM 1230 HA2 GLY A 76 53.739 -75.027 -27.720 1.00 0.00 H ATOM 1231 HA3 GLY A 76 52.706 -74.521 -29.054 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MODEL 6 ATOM 1 N MSE A 1 54.021 -89.121 8.946 1.00 9.67 N ATOM 2 CA MSE A 1 52.663 -88.554 9.180 1.00 10.38 C ATOM 3 C MSE A 1 51.876 -88.563 7.876 1.00 9.62 C ATOM 4 O MSE A 1 52.453 -88.508 6.789 1.00 9.62 O ATOM 5 CB MSE A 1 52.793 -87.120 9.700 1.00 13.77 C ATOM 6 CG MSE A 1 53.582 -86.271 8.702 1.00 16.29 C ATOM 7 SD MSE A 1 53.916 -84.648 9.438 1.00 17.17 S ATOM 8 CE MSE A 1 53.710 -83.651 7.941 1.00 16.11 C ATOM 9 H1 MSE A 1 54.709 -88.639 9.558 1.00 0.00 H ATOM 10 H2 MSE A 1 54.286 -88.985 7.948 1.00 0.00 H ATOM 11 H3 MSE A 1 54.016 -90.137 9.167 1.00 0.00 H ATOM 12 HA MSE A 1 52.148 -89.156 9.914 1.00 0.00 H ATOM 13 HB2 MSE A 1 51.808 -86.696 9.830 1.00 0.00 H ATOM 14 HB3 MSE A 1 53.308 -87.126 10.647 1.00 0.00 H ATOM 15 HG2 MSE A 1 54.517 -86.762 8.475 1.00 0.00 H ATOM 16 HG3 MSE A 1 53.010 -86.148 7.795 1.00 0.00 H ATOM 17 HE1 MSE A 1 54.477 -83.913 7.226 1.00 0.00 H ATOM 18 HE2 MSE A 1 53.796 -82.605 8.190 1.00 0.00 H ATOM 19 HE3 MSE A 1 52.734 -83.838 7.515 1.00 0.00 H ATOM 20 N GLN A 2 50.553 -88.637 7.992 1.00 9.27 N ATOM 21 CA GLN A 2 49.678 -88.658 6.819 1.00 9.07 C ATOM 22 C GLN A 2 49.126 -87.265 6.549 1.00 8.72 C ATOM 23 O GLN A 2 48.753 -86.533 7.469 1.00 8.22 O ATOM 24 CB GLN A 2 48.511 -89.618 7.062 1.00 14.46 C ATOM 25 CG GLN A 2 49.023 -91.059 7.067 1.00 17.01 C ATOM 26 CD GLN A 2 47.870 -92.019 7.340 1.00 20.10 C ATOM 27 OE1 GLN A 2 47.055 -91.774 8.230 1.00 21.89 O ATOM 28 NE2 GLN A 2 47.751 -93.103 6.623 1.00 19.49 N ATOM 29 H GLN A 2 50.161 -88.690 8.888 1.00 0.00 H ATOM 30 HA GLN A 2 50.239 -89.004 5.963 1.00 0.00 H ATOM 31 HB2 GLN A 2 48.054 -89.394 8.015 1.00 0.00 H ATOM 32 HB3 GLN A 2 47.779 -89.501 6.276 1.00 0.00 H ATOM 33 HG2 GLN A 2 49.459 -91.288 6.105 1.00 0.00 H ATOM 34 HG3 GLN A 2 49.771 -91.171 7.837 1.00 0.00 H ATOM 35 HE21 GLN A 2 48.399 -93.294 5.913 1.00 0.00 H ATOM 36 HE22 GLN A 2 47.013 -93.725 6.793 1.00 0.00 H ATOM 37 N ILE A 3 49.049 -86.925 5.258 1.00 5.87 N ATOM 38 CA ILE A 3 48.511 -85.640 4.820 1.00 5.07 C ATOM 39 C ILE A 3 47.469 -85.880 3.729 1.00 4.01 C ATOM 40 O ILE A 3 47.370 -86.983 3.184 1.00 4.61 O ATOM 41 CB ILE A 3 49.626 -84.706 4.328 1.00 6.55 C ATOM 42 CG1 ILE A 3 50.304 -85.251 3.062 1.00 4.72 C ATOM 43 CG2 ILE A 3 50.679 -84.553 5.430 1.00 5.58 C ATOM 44 CD1 ILE A 3 51.135 -84.132 2.430 1.00 10.83 C ATOM 45 H ILE A 3 49.336 -87.565 4.577 1.00 0.00 H ATOM 46 HA ILE A 3 48.011 -85.157 5.649 1.00 0.00 H ATOM 47 HB ILE A 3 49.196 -83.735 4.120 1.00 0.00 H ATOM 48 HG12 ILE A 3 50.949 -86.077 3.324 1.00 0.00 H ATOM 49 HG13 ILE A 3 49.563 -85.583 2.353 1.00 0.00 H ATOM 50 HG21 ILE A 3 51.504 -83.963 5.061 1.00 0.00 H ATOM 51 HG22 ILE A 3 51.037 -85.529 5.724 1.00 0.00 H ATOM 52 HG23 ILE A 3 50.237 -84.061 6.284 1.00 0.00 H ATOM 53 HD11 ILE A 3 51.568 -84.481 1.505 1.00 0.00 H ATOM 54 HD12 ILE A 3 51.921 -83.840 3.110 1.00 0.00 H ATOM 55 HD13 ILE A 3 50.499 -83.280 2.232 1.00 0.00 H ATOM 56 N PHE A 4 46.697 -84.837 3.410 1.00 4.55 N ATOM 57 CA PHE A 4 45.661 -84.942 2.375 1.00 4.68 C ATOM 58 C PHE A 4 45.838 -83.873 1.303 1.00 5.30 C ATOM 59 O PHE A 4 46.093 -82.720 1.611 1.00 5.58 O ATOM 60 CB PHE A 4 44.286 -84.773 3.020 1.00 4.83 C ATOM 61 CG PHE A 4 44.054 -85.882 4.019 1.00 7.97 C ATOM 62 CD1 PHE A 4 43.627 -87.140 3.577 1.00 6.69 C ATOM 63 CD2 PHE A 4 44.262 -85.653 5.384 1.00 8.34 C ATOM 64 CE1 PHE A 4 43.409 -88.170 4.500 1.00 9.10 C ATOM 65 CE2 PHE A 4 44.044 -86.684 6.307 1.00 10.61 C ATOM 66 CZ PHE A 4 43.618 -87.942 5.864 1.00 8.90 C ATOM 67 H PHE A 4 46.840 -83.976 3.844 1.00 0.00 H ATOM 68 HA PHE A 4 45.710 -85.916 1.910 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.241 -83.820 3.524 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.524 -84.804 2.262 1.00 0.00 H ATOM 71 HD1 PHE A 4 43.467 -87.317 2.524 1.00 0.00 H ATOM 72 HD2 PHE A 4 44.591 -84.683 5.726 1.00 0.00 H ATOM 73 HE1 PHE A 4 43.079 -89.140 4.159 1.00 0.00 H ATOM 74 HE2 PHE A 4 44.205 -86.509 7.360 1.00 0.00 H ATOM 75 HZ PHE A 4 43.449 -88.736 6.576 1.00 0.00 H ATOM 76 N VAL A 5 45.655 -84.261 0.037 1.00 4.44 N ATOM 77 CA VAL A 5 45.745 -83.308 -1.078 1.00 3.87 C ATOM 78 C VAL A 5 44.410 -83.296 -1.815 1.00 4.93 C ATOM 79 O VAL A 5 43.936 -84.337 -2.265 1.00 6.84 O ATOM 80 CB VAL A 5 46.864 -83.690 -2.053 1.00 2.99 C ATOM 81 CG1 VAL A 5 46.961 -82.617 -3.148 1.00 5.28 C ATOM 82 CG2 VAL A 5 48.201 -83.753 -1.302 1.00 9.13 C ATOM 83 H VAL A 5 45.420 -85.192 -0.152 1.00 0.00 H ATOM 84 HA VAL A 5 45.944 -82.315 -0.694 1.00 0.00 H ATOM 85 HB VAL A 5 46.646 -84.649 -2.500 1.00 0.00 H ATOM 86 HG11 VAL A 5 47.097 -81.647 -2.692 1.00 0.00 H ATOM 87 HG12 VAL A 5 46.052 -82.613 -3.735 1.00 0.00 H ATOM 88 HG13 VAL A 5 47.801 -82.832 -3.792 1.00 0.00 H ATOM 89 HG21 VAL A 5 48.931 -84.270 -1.907 1.00 0.00 H ATOM 90 HG22 VAL A 5 48.065 -84.282 -0.371 1.00 0.00 H ATOM 91 HG23 VAL A 5 48.550 -82.748 -1.097 1.00 0.00 H ATOM 92 N LYS A 6 43.810 -82.113 -1.954 1.00 6.04 N ATOM 93 CA LYS A 6 42.530 -81.986 -2.660 1.00 6.12 C ATOM 94 C LYS A 6 42.774 -81.479 -4.080 1.00 6.57 C ATOM 95 O LYS A 6 43.609 -80.599 -4.301 1.00 5.76 O ATOM 96 CB LYS A 6 41.593 -81.013 -1.894 1.00 7.45 C ATOM 97 CG LYS A 6 40.448 -81.792 -1.221 1.00 11.12 C ATOM 98 CD LYS A 6 39.799 -80.950 -0.118 1.00 14.54 C ATOM 99 CE LYS A 6 39.526 -79.529 -0.620 1.00 18.84 C ATOM 100 NZ LYS A 6 38.532 -78.868 0.273 1.00 20.55 N ATOM 101 H LYS A 6 44.238 -81.311 -1.590 1.00 0.00 H ATOM 102 HA LYS A 6 42.062 -82.960 -2.729 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.164 -80.498 -1.135 1.00 0.00 H ATOM 104 HB3 LYS A 6 41.171 -80.284 -2.574 1.00 0.00 H ATOM 105 HG2 LYS A 6 39.704 -82.044 -1.962 1.00 0.00 H ATOM 106 HG3 LYS A 6 40.839 -82.700 -0.786 1.00 0.00 H ATOM 107 HD2 LYS A 6 38.868 -81.414 0.175 1.00 0.00 H ATOM 108 HD3 LYS A 6 40.449 -80.918 0.742 1.00 0.00 H ATOM 109 HE2 LYS A 6 40.445 -78.962 -0.617 1.00 0.00 H ATOM 110 HE3 LYS A 6 39.133 -79.572 -1.626 1.00 0.00 H ATOM 111 HZ1 LYS A 6 37.822 -79.564 0.578 1.00 0.00 H ATOM 112 HZ2 LYS A 6 38.061 -78.096 -0.243 1.00 0.00 H ATOM 113 HZ3 LYS A 6 39.017 -78.483 1.108 1.00 0.00 H ATOM 114 N THR A 7 42.028 -82.035 -5.043 1.00 7.41 N ATOM 115 CA THR A 7 42.159 -81.626 -6.441 1.00 7.48 C ATOM 116 C THR A 7 41.001 -80.719 -6.848 1.00 8.75 C ATOM 117 O THR A 7 39.967 -80.648 -6.184 1.00 8.58 O ATOM 118 CB THR A 7 42.175 -82.844 -7.366 1.00 9.61 C ATOM 119 OG1 THR A 7 40.885 -83.435 -7.407 1.00 11.78 O ATOM 120 CG2 THR A 7 43.199 -83.874 -6.884 1.00 9.17 C ATOM 121 H THR A 7 41.376 -82.721 -4.806 1.00 0.00 H ATOM 122 HA THR A 7 43.094 -81.090 -6.557 1.00 0.00 H ATOM 123 HB THR A 7 42.463 -82.530 -8.359 1.00 0.00 H ATOM 124 HG1 THR A 7 40.885 -84.099 -8.100 1.00 0.00 H ATOM 125 HG21 THR A 7 42.850 -84.330 -5.970 1.00 0.00 H ATOM 126 HG22 THR A 7 44.145 -83.383 -6.704 1.00 0.00 H ATOM 127 HG23 THR A 7 43.327 -84.635 -7.640 1.00 0.00 H ATOM 128 N LEU A 8 41.211 -80.048 -7.951 1.00 9.84 N ATOM 129 CA LEU A 8 40.199 -79.140 -8.486 1.00 14.15 C ATOM 130 C LEU A 8 38.930 -79.895 -8.864 1.00 17.37 C ATOM 131 O LEU A 8 37.881 -79.282 -9.060 1.00 17.01 O ATOM 132 CB LEU A 8 40.726 -78.411 -9.721 1.00 16.63 C ATOM 133 CG LEU A 8 41.937 -77.560 -9.343 1.00 18.88 C ATOM 134 CD1 LEU A 8 42.544 -76.961 -10.616 1.00 19.31 C ATOM 135 CD2 LEU A 8 41.524 -76.429 -8.379 1.00 18.59 C ATOM 136 H LEU A 8 42.085 -80.157 -8.425 1.00 0.00 H ATOM 137 HA LEU A 8 39.951 -78.412 -7.731 1.00 0.00 H ATOM 138 HB2 LEU A 8 41.016 -79.136 -10.468 1.00 0.00 H ATOM 139 HB3 LEU A 8 39.951 -77.775 -10.121 1.00 0.00 H ATOM 140 HG LEU A 8 42.665 -78.193 -8.867 1.00 0.00 H ATOM 141 HD11 LEU A 8 42.999 -77.746 -11.201 1.00 0.00 H ATOM 142 HD12 LEU A 8 43.294 -76.231 -10.348 1.00 0.00 H ATOM 143 HD13 LEU A 8 41.768 -76.484 -11.195 1.00 0.00 H ATOM 144 HD21 LEU A 8 41.555 -76.793 -7.362 1.00 0.00 H ATOM 145 HD22 LEU A 8 40.523 -76.094 -8.610 1.00 0.00 H ATOM 146 HD23 LEU A 8 42.208 -75.597 -8.477 1.00 0.00 H ATOM 147 N THR A 9 39.020 -81.224 -8.980 1.00 18.33 N ATOM 148 CA THR A 9 37.850 -82.025 -9.355 1.00 19.24 C ATOM 149 C THR A 9 37.130 -82.583 -8.130 1.00 19.48 C ATOM 150 O THR A 9 36.143 -83.307 -8.254 1.00 23.14 O ATOM 151 CB THR A 9 38.228 -83.137 -10.335 1.00 18.97 C ATOM 152 OG1 THR A 9 39.058 -84.081 -9.672 1.00 20.24 O ATOM 153 CG2 THR A 9 38.983 -82.543 -11.525 1.00 19.70 C ATOM 154 H THR A 9 39.877 -81.669 -8.817 1.00 0.00 H ATOM 155 HA THR A 9 37.127 -81.371 -9.825 1.00 0.00 H ATOM 156 HB THR A 9 37.333 -83.629 -10.683 1.00 0.00 H ATOM 157 HG1 THR A 9 39.873 -84.162 -10.172 1.00 0.00 H ATOM 158 HG21 THR A 9 38.320 -81.902 -12.088 1.00 0.00 H ATOM 159 HG22 THR A 9 39.339 -83.340 -12.160 1.00 0.00 H ATOM 160 HG23 THR A 9 39.823 -81.966 -11.166 1.00 0.00 H ATOM 161 N GLY A 10 37.601 -82.196 -6.944 1.00 19.43 N ATOM 162 CA GLY A 10 36.963 -82.614 -5.698 1.00 18.74 C ATOM 163 C GLY A 10 37.473 -83.946 -5.159 1.00 17.62 C ATOM 164 O GLY A 10 36.862 -84.544 -4.273 1.00 19.74 O ATOM 165 H GLY A 10 38.368 -81.587 -6.907 1.00 0.00 H ATOM 166 HA2 GLY A 10 37.142 -81.859 -4.948 1.00 0.00 H ATOM 167 HA3 GLY A 10 35.897 -82.691 -5.862 1.00 0.00 H ATOM 168 N LYS A 11 38.601 -84.405 -5.700 1.00 13.56 N ATOM 169 CA LYS A 11 39.169 -85.677 -5.246 1.00 11.91 C ATOM 170 C LYS A 11 40.154 -85.434 -4.105 1.00 10.18 C ATOM 171 O LYS A 11 40.885 -84.446 -4.128 1.00 9.10 O ATOM 172 CB LYS A 11 39.917 -86.377 -6.386 1.00 13.43 C ATOM 173 CG LYS A 11 40.254 -87.813 -5.982 1.00 16.69 C ATOM 174 CD LYS A 11 41.001 -88.503 -7.128 1.00 17.92 C ATOM 175 CE LYS A 11 41.307 -89.951 -6.741 1.00 20.81 C ATOM 176 NZ LYS A 11 40.036 -90.656 -6.407 1.00 21.93 N ATOM 177 H LYS A 11 39.066 -83.888 -6.391 1.00 0.00 H ATOM 178 HA LYS A 11 38.360 -86.319 -4.922 1.00 0.00 H ATOM 179 HB2 LYS A 11 39.304 -86.380 -7.275 1.00 0.00 H ATOM 180 HB3 LYS A 11 40.831 -85.841 -6.593 1.00 0.00 H ATOM 181 HG2 LYS A 11 40.877 -87.802 -5.099 1.00 0.00 H ATOM 182 HG3 LYS A 11 39.343 -88.353 -5.773 1.00 0.00 H ATOM 183 HD2 LYS A 11 40.387 -88.489 -8.017 1.00 0.00 H ATOM 184 HD3 LYS A 11 41.926 -87.981 -7.321 1.00 0.00 H ATOM 185 HE2 LYS A 11 41.788 -90.451 -7.570 1.00 0.00 H ATOM 186 HE3 LYS A 11 41.962 -89.964 -5.884 1.00 0.00 H ATOM 187 HZ1 LYS A 11 39.899 -90.654 -5.377 1.00 0.00 H ATOM 188 HZ2 LYS A 11 40.084 -91.637 -6.750 1.00 0.00 H ATOM 189 HZ3 LYS A 11 39.239 -90.167 -6.861 1.00 0.00 H ATOM 190 N THR A 12 40.201 -86.342 -3.124 1.00 9.63 N ATOM 191 CA THR A 12 41.150 -86.195 -2.008 1.00 9.85 C ATOM 192 C THR A 12 42.120 -87.371 -2.020 1.00 11.66 C ATOM 193 O THR A 12 41.699 -88.528 -2.019 1.00 12.33 O ATOM 194 CB THR A 12 40.405 -86.140 -0.670 1.00 10.85 C ATOM 195 OG1 THR A 12 39.518 -85.030 -0.673 1.00 10.91 O ATOM 196 CG2 THR A 12 41.424 -85.967 0.460 1.00 9.63 C ATOM 197 H THR A 12 39.614 -87.125 -3.159 1.00 0.00 H ATOM 198 HA THR A 12 41.714 -85.279 -2.137 1.00 0.00 H ATOM 199 HB THR A 12 39.850 -87.053 -0.521 1.00 0.00 H ATOM 200 HG1 THR A 12 39.783 -84.442 -1.385 1.00 0.00 H ATOM 201 HG21 THR A 12 42.027 -86.859 0.540 1.00 0.00 H ATOM 202 HG22 THR A 12 40.904 -85.801 1.392 1.00 0.00 H ATOM 203 HG23 THR A 12 42.060 -85.120 0.248 1.00 0.00 H ATOM 204 N ILE A 13 43.422 -87.075 -2.011 1.00 10.42 N ATOM 205 CA ILE A 13 44.443 -88.128 -1.998 1.00 11.84 C ATOM 206 C ILE A 13 45.158 -88.138 -0.651 1.00 10.55 C ATOM 207 O ILE A 13 45.503 -87.086 -0.113 1.00 11.92 O ATOM 208 CB ILE A 13 45.499 -87.913 -3.094 1.00 14.86 C ATOM 209 CG1 ILE A 13 44.799 -87.492 -4.390 1.00 14.87 C ATOM 210 CG2 ILE A 13 46.272 -89.214 -3.329 1.00 17.08 C ATOM 211 CD1 ILE A 13 45.799 -87.458 -5.549 1.00 16.46 C ATOM 212 H ILE A 13 43.702 -86.135 -2.005 1.00 0.00 H ATOM 213 HA ILE A 13 43.973 -89.092 -2.136 1.00 0.00 H ATOM 214 HB ILE A 13 46.189 -87.136 -2.790 1.00 0.00 H ATOM 215 HG12 ILE A 13 44.011 -88.194 -4.617 1.00 0.00 H ATOM 216 HG13 ILE A 13 44.377 -86.507 -4.261 1.00 0.00 H ATOM 217 HG21 ILE A 13 47.169 -89.004 -3.893 1.00 0.00 H ATOM 218 HG22 ILE A 13 45.654 -89.907 -3.880 1.00 0.00 H ATOM 219 HG23 ILE A 13 46.540 -89.650 -2.377 1.00 0.00 H ATOM 220 HD11 ILE A 13 45.407 -86.840 -6.344 1.00 0.00 H ATOM 221 HD12 ILE A 13 45.956 -88.461 -5.918 1.00 0.00 H ATOM 222 HD13 ILE A 13 46.739 -87.050 -5.206 1.00 0.00 H ATOM 223 N THR A 14 45.399 -89.338 -0.121 1.00 9.39 N ATOM 224 CA THR A 14 46.100 -89.477 1.155 1.00 9.63 C ATOM 225 C THR A 14 47.536 -89.894 0.882 1.00 11.20 C ATOM 226 O THR A 14 47.779 -90.821 0.109 1.00 11.63 O ATOM 227 CB THR A 14 45.415 -90.533 2.027 1.00 10.38 C ATOM 228 OG1 THR A 14 44.073 -90.140 2.274 1.00 16.30 O ATOM 229 CG2 THR A 14 46.162 -90.663 3.356 1.00 11.66 C ATOM 230 H THR A 14 45.117 -90.145 -0.587 1.00 0.00 H ATOM 231 HA THR A 14 46.098 -88.530 1.679 1.00 0.00 H ATOM 232 HB THR A 14 45.426 -91.485 1.519 1.00 0.00 H ATOM 233 HG1 THR A 14 44.024 -89.185 2.188 1.00 0.00 H ATOM 234 HG21 THR A 14 47.084 -91.202 3.200 1.00 0.00 H ATOM 235 HG22 THR A 14 45.546 -91.200 4.063 1.00 0.00 H ATOM 236 HG23 THR A 14 46.380 -89.679 3.744 1.00 0.00 H ATOM 237 N LEU A 15 48.491 -89.202 1.504 1.00 8.29 N ATOM 238 CA LEU A 15 49.911 -89.513 1.301 1.00 9.03 C ATOM 239 C LEU A 15 50.611 -89.738 2.631 1.00 8.59 C ATOM 240 O LEU A 15 50.291 -89.090 3.626 1.00 7.79 O ATOM 241 CB LEU A 15 50.594 -88.351 0.573 1.00 11.08 C ATOM 242 CG LEU A 15 49.934 -88.119 -0.793 1.00 15.79 C ATOM 243 CD1 LEU A 15 50.531 -86.860 -1.430 1.00 15.88 C ATOM 244 CD2 LEU A 15 50.178 -89.328 -1.716 1.00 15.27 C ATOM 245 H LEU A 15 48.242 -88.473 2.109 1.00 0.00 H ATOM 246 HA LEU A 15 50.005 -90.402 0.694 1.00 0.00 H ATOM 247 HB2 LEU A 15 50.506 -87.456 1.171 1.00 0.00 H ATOM 248 HB3 LEU A 15 51.639 -88.583 0.431 1.00 0.00 H ATOM 249 HG LEU A 15 48.871 -87.977 -0.656 1.00 0.00 H ATOM 250 HD11 LEU A 15 49.940 -86.576 -2.287 1.00 0.00 H ATOM 251 HD12 LEU A 15 51.545 -87.062 -1.743 1.00 0.00 H ATOM 252 HD13 LEU A 15 50.530 -86.056 -0.709 1.00 0.00 H ATOM 253 HD21 LEU A 15 51.164 -89.733 -1.536 1.00 0.00 H ATOM 254 HD22 LEU A 15 50.103 -89.020 -2.749 1.00 0.00 H ATOM 255 HD23 LEU A 15 49.436 -90.087 -1.519 1.00 0.00 H ATOM 256 N GLU A 16 51.622 -90.607 2.624 1.00 11.04 N ATOM 257 CA GLU A 16 52.426 -90.852 3.821 1.00 11.50 C ATOM 258 C GLU A 16 53.720 -90.075 3.622 1.00 10.13 C ATOM 259 O GLU A 16 54.426 -90.276 2.633 1.00 9.83 O ATOM 260 CB GLU A 16 52.705 -92.349 3.999 1.00 17.22 C ATOM 261 CG GLU A 16 53.257 -92.620 5.402 1.00 23.33 C ATOM 262 CD GLU A 16 54.692 -92.115 5.511 1.00 26.99 C ATOM 263 OE1 GLU A 16 55.592 -92.881 5.210 1.00 28.90 O ATOM 264 OE2 GLU A 16 54.870 -90.970 5.892 1.00 28.86 O ATOM 265 H GLU A 16 51.862 -91.052 1.783 1.00 0.00 H ATOM 266 HA GLU A 16 51.904 -90.458 4.684 1.00 0.00 H ATOM 267 HB2 GLU A 16 51.787 -92.902 3.863 1.00 0.00 H ATOM 268 HB3 GLU A 16 53.428 -92.669 3.264 1.00 0.00 H ATOM 269 HG2 GLU A 16 52.643 -92.118 6.135 1.00 0.00 H ATOM 270 HG3 GLU A 16 53.239 -93.683 5.592 1.00 0.00 H ATOM 271 N VAL A 17 54.016 -89.163 4.544 1.00 8.99 N ATOM 272 CA VAL A 17 55.214 -88.332 4.435 1.00 8.85 C ATOM 273 C VAL A 17 55.876 -88.128 5.790 1.00 8.04 C ATOM 274 O VAL A 17 55.293 -88.405 6.838 1.00 8.99 O ATOM 275 CB VAL A 17 54.826 -86.958 3.884 1.00 9.78 C ATOM 276 CG1 VAL A 17 54.249 -87.095 2.474 1.00 12.05 C ATOM 277 CG2 VAL A 17 53.778 -86.332 4.809 1.00 10.54 C ATOM 278 H VAL A 17 53.420 -89.045 5.312 1.00 0.00 H ATOM 279 HA VAL A 17 55.919 -88.788 3.754 1.00 0.00 H ATOM 280 HB VAL A 17 55.701 -86.325 3.852 1.00 0.00 H ATOM 281 HG11 VAL A 17 54.953 -87.622 1.847 1.00 0.00 H ATOM 282 HG12 VAL A 17 54.066 -86.114 2.062 1.00 0.00 H ATOM 283 HG13 VAL A 17 53.322 -87.647 2.516 1.00 0.00 H ATOM 284 HG21 VAL A 17 53.401 -85.424 4.362 1.00 0.00 H ATOM 285 HG22 VAL A 17 54.229 -86.102 5.763 1.00 0.00 H ATOM 286 HG23 VAL A 17 52.964 -87.026 4.954 1.00 0.00 H ATOM 287 N GLU A 18 57.081 -87.568 5.741 1.00 7.29 N ATOM 288 CA GLU A 18 57.832 -87.227 6.948 1.00 7.08 C ATOM 289 C GLU A 18 58.008 -85.705 6.944 1.00 6.45 C ATOM 290 O GLU A 18 58.091 -85.116 5.865 1.00 5.28 O ATOM 291 CB GLU A 18 59.195 -87.931 6.960 1.00 10.28 C ATOM 292 CG GLU A 18 58.984 -89.445 6.950 1.00 12.65 C ATOM 293 CD GLU A 18 58.496 -89.873 5.571 1.00 14.15 C ATOM 294 OE1 GLU A 18 59.252 -89.726 4.625 1.00 14.33 O ATOM 295 OE2 GLU A 18 57.373 -90.342 5.480 1.00 18.17 O ATOM 296 H GLU A 18 57.459 -87.332 4.864 1.00 0.00 H ATOM 297 HA GLU A 18 57.262 -87.530 7.810 1.00 0.00 H ATOM 298 HB2 GLU A 18 59.782 -87.646 6.099 1.00 0.00 H ATOM 299 HB3 GLU A 18 59.733 -87.641 7.848 1.00 0.00 H ATOM 300 HG2 GLU A 18 59.919 -89.946 7.155 1.00 0.00 H ATOM 301 HG3 GLU A 18 58.232 -89.705 7.680 1.00 0.00 H ATOM 302 N PRO A 19 58.046 -85.029 8.071 1.00 7.24 N ATOM 303 CA PRO A 19 58.188 -83.550 8.058 1.00 7.07 C ATOM 304 C PRO A 19 59.419 -83.087 7.279 1.00 6.65 C ATOM 305 O PRO A 19 59.478 -81.945 6.821 1.00 6.37 O ATOM 306 CB PRO A 19 58.274 -83.136 9.542 1.00 7.61 C ATOM 307 CG PRO A 19 57.699 -84.302 10.293 1.00 8.16 C ATOM 308 CD PRO A 19 57.970 -85.554 9.444 1.00 7.49 C ATOM 309 HA PRO A 19 57.298 -83.108 7.626 1.00 0.00 H ATOM 310 HB2 PRO A 19 59.305 -82.971 9.833 1.00 0.00 H ATOM 311 HB3 PRO A 19 57.684 -82.248 9.727 1.00 0.00 H ATOM 312 HG2 PRO A 19 58.157 -84.407 11.268 1.00 0.00 H ATOM 313 HG3 PRO A 19 56.630 -84.178 10.401 1.00 0.00 H ATOM 314 HD2 PRO A 19 58.917 -86.015 9.698 1.00 0.00 H ATOM 315 HD3 PRO A 19 57.155 -86.249 9.532 1.00 0.00 H ATOM 316 N SER A 20 60.409 -83.969 7.150 1.00 6.80 N ATOM 317 CA SER A 20 61.642 -83.625 6.445 1.00 6.28 C ATOM 318 C SER A 20 61.529 -83.851 4.936 1.00 8.45 C ATOM 319 O SER A 20 62.479 -83.578 4.203 1.00 7.26 O ATOM 320 CB SER A 20 62.810 -84.436 7.003 1.00 8.57 C ATOM 321 OG SER A 20 64.024 -83.745 6.740 1.00 11.13 O ATOM 322 H SER A 20 60.316 -84.860 7.553 1.00 0.00 H ATOM 323 HA SER A 20 61.853 -82.578 6.613 1.00 0.00 H ATOM 324 HB2 SER A 20 62.690 -84.543 8.066 1.00 0.00 H ATOM 325 HB3 SER A 20 62.833 -85.412 6.540 1.00 0.00 H ATOM 326 HG SER A 20 64.749 -84.288 7.057 1.00 0.00 H ATOM 327 N ASP A 21 60.374 -84.321 4.457 1.00 7.50 N ATOM 328 CA ASP A 21 60.214 -84.522 3.020 1.00 7.70 C ATOM 329 C ASP A 21 60.171 -83.158 2.357 1.00 7.08 C ATOM 330 O ASP A 21 59.597 -82.197 2.887 1.00 8.11 O ATOM 331 CB ASP A 21 58.913 -85.278 2.710 1.00 11.00 C ATOM 332 CG ASP A 21 59.088 -86.771 2.960 1.00 15.32 C ATOM 333 OD1 ASP A 21 59.504 -87.461 2.044 1.00 14.36 O ATOM 334 OD2 ASP A 21 58.806 -87.202 4.062 1.00 18.03 O ATOM 335 H ASP A 21 59.616 -84.495 5.053 1.00 0.00 H ATOM 336 HA ASP A 21 61.054 -85.088 2.641 1.00 0.00 H ATOM 337 HB2 ASP A 21 58.123 -84.901 3.343 1.00 0.00 H ATOM 338 HB3 ASP A 21 58.642 -85.122 1.675 1.00 0.00 H ATOM 339 N THR A 22 60.753 -83.105 1.158 1.00 5.37 N ATOM 340 CA THR A 22 60.755 -81.888 0.372 1.00 6.01 C ATOM 341 C THR A 22 59.479 -81.809 -0.450 1.00 8.01 C ATOM 342 O THR A 22 58.855 -82.824 -0.746 1.00 8.11 O ATOM 343 CB THR A 22 61.947 -81.835 -0.578 1.00 8.92 C ATOM 344 OG1 THR A 22 61.895 -82.936 -1.473 1.00 10.22 O ATOM 345 CG2 THR A 22 63.266 -81.854 0.194 1.00 9.65 C ATOM 346 H THR A 22 61.164 -83.913 0.788 1.00 0.00 H ATOM 347 HA THR A 22 60.803 -81.042 1.024 1.00 0.00 H ATOM 348 HB THR A 22 61.889 -80.912 -1.135 1.00 0.00 H ATOM 349 HG1 THR A 22 62.737 -82.985 -1.932 1.00 0.00 H ATOM 350 HG21 THR A 22 63.220 -82.606 0.967 1.00 0.00 H ATOM 351 HG22 THR A 22 63.434 -80.885 0.644 1.00 0.00 H ATOM 352 HG23 THR A 22 64.077 -82.081 -0.482 1.00 0.00 H ATOM 353 N ILE A 23 59.124 -80.598 -0.837 1.00 8.32 N ATOM 354 CA ILE A 23 57.943 -80.371 -1.659 1.00 9.92 C ATOM 355 C ILE A 23 58.102 -81.113 -2.988 1.00 10.01 C ATOM 356 O ILE A 23 57.152 -81.715 -3.485 1.00 8.71 O ATOM 357 CB ILE A 23 57.768 -78.865 -1.864 1.00 10.78 C ATOM 358 CG1 ILE A 23 57.470 -78.177 -0.520 1.00 11.38 C ATOM 359 CG2 ILE A 23 56.653 -78.586 -2.875 1.00 10.90 C ATOM 360 CD1 ILE A 23 56.197 -78.727 0.128 1.00 12.30 C ATOM 361 H ILE A 23 59.680 -79.830 -0.568 1.00 0.00 H ATOM 362 HA ILE A 23 57.075 -80.770 -1.161 1.00 0.00 H ATOM 363 HB ILE A 23 58.686 -78.472 -2.247 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.304 -78.345 0.135 1.00 0.00 H ATOM 365 HG13 ILE A 23 57.357 -77.116 -0.671 1.00 0.00 H ATOM 366 HG21 ILE A 23 56.421 -77.531 -2.873 1.00 0.00 H ATOM 367 HG22 ILE A 23 55.772 -79.149 -2.605 1.00 0.00 H ATOM 368 HG23 ILE A 23 56.981 -78.880 -3.861 1.00 0.00 H ATOM 369 HD11 ILE A 23 55.475 -78.988 -0.631 1.00 0.00 H ATOM 370 HD12 ILE A 23 55.777 -77.975 0.779 1.00 0.00 H ATOM 371 HD13 ILE A 23 56.445 -79.600 0.705 1.00 0.00 H ATOM 372 N GLU A 24 59.315 -81.090 -3.546 1.00 9.54 N ATOM 373 CA GLU A 24 59.582 -81.801 -4.799 1.00 11.81 C ATOM 374 C GLU A 24 59.303 -83.288 -4.594 1.00 11.14 C ATOM 375 O GLU A 24 58.783 -83.958 -5.482 1.00 10.62 O ATOM 376 CB GLU A 24 61.037 -81.599 -5.230 1.00 19.24 C ATOM 377 CG GLU A 24 61.303 -82.342 -6.542 1.00 27.76 C ATOM 378 CD GLU A 24 62.731 -82.077 -7.007 1.00 32.92 C ATOM 379 OE1 GLU A 24 62.929 -81.119 -7.736 1.00 36.51 O ATOM 380 OE2 GLU A 24 63.607 -82.836 -6.627 1.00 34.80 O ATOM 381 H GLU A 24 60.045 -80.614 -3.096 1.00 0.00 H ATOM 382 HA GLU A 24 58.914 -81.420 -5.556 1.00 0.00 H ATOM 383 HB2 GLU A 24 61.227 -80.547 -5.368 1.00 0.00 H ATOM 384 HB3 GLU A 24 61.694 -81.983 -4.464 1.00 0.00 H ATOM 385 HG2 GLU A 24 61.168 -83.403 -6.390 1.00 0.00 H ATOM 386 HG3 GLU A 24 60.612 -81.996 -7.296 1.00 0.00 H ATOM 387 N ASN A 25 59.656 -83.793 -3.418 1.00 9.43 N ATOM 388 CA ASN A 25 59.430 -85.205 -3.122 1.00 10.96 C ATOM 389 C ASN A 25 57.931 -85.484 -3.057 1.00 9.68 C ATOM 390 O ASN A 25 57.459 -86.482 -3.597 1.00 9.33 O ATOM 391 CB ASN A 25 60.096 -85.593 -1.802 1.00 16.78 C ATOM 392 CG ASN A 25 60.062 -87.106 -1.632 1.00 22.31 C ATOM 393 OD1 ASN A 25 60.714 -87.832 -2.382 1.00 25.66 O ATOM 394 ND2 ASN A 25 59.327 -87.627 -0.690 1.00 24.70 N ATOM 395 H ASN A 25 60.075 -83.210 -2.742 1.00 0.00 H ATOM 396 HA ASN A 25 59.851 -85.795 -3.921 1.00 0.00 H ATOM 397 HB2 ASN A 25 61.122 -85.255 -1.805 1.00 0.00 H ATOM 398 HB3 ASN A 25 59.567 -85.129 -0.983 1.00 0.00 H ATOM 399 HD21 ASN A 25 58.804 -87.045 -0.102 1.00 0.00 H ATOM 400 HD22 ASN A 25 59.298 -88.599 -0.571 1.00 0.00 H ATOM 401 N VAL A 26 57.185 -84.592 -2.409 1.00 6.52 N ATOM 402 CA VAL A 26 55.738 -84.761 -2.309 1.00 5.53 C ATOM 403 C VAL A 26 55.128 -84.776 -3.710 1.00 4.42 C ATOM 404 O VAL A 26 54.267 -85.608 -4.006 1.00 3.40 O ATOM 405 CB VAL A 26 55.110 -83.652 -1.462 1.00 3.86 C ATOM 406 CG1 VAL A 26 53.584 -83.740 -1.540 1.00 7.25 C ATOM 407 CG2 VAL A 26 55.566 -83.789 -0.009 1.00 8.12 C ATOM 408 H VAL A 26 57.612 -83.806 -2.006 1.00 0.00 H ATOM 409 HA VAL A 26 55.515 -85.727 -1.884 1.00 0.00 H ATOM 410 HB VAL A 26 55.427 -82.692 -1.846 1.00 0.00 H ATOM 411 HG11 VAL A 26 53.253 -83.395 -2.508 1.00 0.00 H ATOM 412 HG12 VAL A 26 53.147 -83.123 -0.769 1.00 0.00 H ATOM 413 HG13 VAL A 26 53.275 -84.765 -1.398 1.00 0.00 H ATOM 414 HG21 VAL A 26 56.627 -83.990 0.019 1.00 0.00 H ATOM 415 HG22 VAL A 26 55.033 -84.603 0.460 1.00 0.00 H ATOM 416 HG23 VAL A 26 55.360 -82.872 0.519 1.00 0.00 H ATOM 417 N LYS A 27 55.582 -83.870 -4.588 1.00 2.64 N ATOM 418 CA LYS A 27 55.075 -83.825 -5.954 1.00 4.14 C ATOM 419 C LYS A 27 55.356 -85.159 -6.644 1.00 5.58 C ATOM 420 O LYS A 27 54.533 -85.663 -7.404 1.00 4.11 O ATOM 421 CB LYS A 27 55.782 -82.745 -6.772 1.00 3.97 C ATOM 422 CG LYS A 27 55.458 -81.317 -6.277 1.00 7.45 C ATOM 423 CD LYS A 27 55.363 -80.374 -7.500 1.00 9.02 C ATOM 424 CE LYS A 27 55.605 -78.920 -7.071 1.00 12.90 C ATOM 425 NZ LYS A 27 54.561 -78.511 -6.089 1.00 15.47 N ATOM 426 H LYS A 27 56.274 -83.235 -4.319 1.00 0.00 H ATOM 427 HA LYS A 27 54.013 -83.636 -5.944 1.00 0.00 H ATOM 428 HB2 LYS A 27 56.850 -82.907 -6.720 1.00 0.00 H ATOM 429 HB3 LYS A 27 55.466 -82.853 -7.801 1.00 0.00 H ATOM 430 HG2 LYS A 27 54.509 -81.278 -5.765 1.00 0.00 H ATOM 431 HG3 LYS A 27 56.258 -80.928 -5.659 1.00 0.00 H ATOM 432 HD2 LYS A 27 56.105 -80.652 -8.236 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.383 -80.454 -7.934 1.00 0.00 H ATOM 434 HE2 LYS A 27 56.582 -78.838 -6.616 1.00 0.00 H ATOM 435 HE3 LYS A 27 55.558 -78.277 -7.937 1.00 0.00 H ATOM 436 HZ1 LYS A 27 54.313 -79.322 -5.488 1.00 0.00 H ATOM 437 HZ2 LYS A 27 53.714 -78.185 -6.599 1.00 0.00 H ATOM 438 HZ3 LYS A 27 54.926 -77.741 -5.494 1.00 0.00 H ATOM 439 N ALA A 28 56.542 -85.708 -6.382 1.00 6.61 N ATOM 440 CA ALA A 28 56.943 -86.969 -6.996 1.00 7.74 C ATOM 441 C ALA A 28 56.009 -88.093 -6.564 1.00 9.17 C ATOM 442 O ALA A 28 55.652 -88.955 -7.366 1.00 11.45 O ATOM 443 CB ALA A 28 58.394 -87.306 -6.639 1.00 7.68 C ATOM 444 H ALA A 28 57.162 -85.250 -5.778 1.00 0.00 H ATOM 445 HA ALA A 28 56.871 -86.860 -8.068 1.00 0.00 H ATOM 446 HB1 ALA A 28 58.508 -87.313 -5.565 1.00 0.00 H ATOM 447 HB2 ALA A 28 59.052 -86.564 -7.067 1.00 0.00 H ATOM 448 HB3 ALA A 28 58.644 -88.279 -7.034 1.00 0.00 H ATOM 449 N LYS A 29 55.595 -88.064 -5.306 1.00 8.96 N ATOM 450 CA LYS A 29 54.676 -89.075 -4.800 1.00 7.90 C ATOM 451 C LYS A 29 53.330 -88.960 -5.516 1.00 6.92 C ATOM 452 O LYS A 29 52.732 -89.965 -5.889 1.00 6.87 O ATOM 453 CB LYS A 29 54.477 -88.908 -3.292 1.00 10.28 C ATOM 454 CG LYS A 29 55.758 -89.297 -2.552 1.00 14.94 C ATOM 455 CD LYS A 29 55.545 -89.124 -1.043 1.00 19.69 C ATOM 456 CE LYS A 29 56.800 -89.569 -0.267 1.00 22.63 C ATOM 457 NZ LYS A 29 56.623 -90.978 0.184 1.00 24.98 N ATOM 458 H LYS A 29 55.894 -87.340 -4.715 1.00 0.00 H ATOM 459 HA LYS A 29 55.088 -90.053 -4.999 1.00 0.00 H ATOM 460 HB2 LYS A 29 54.233 -87.878 -3.073 1.00 0.00 H ATOM 461 HB3 LYS A 29 53.667 -89.543 -2.967 1.00 0.00 H ATOM 462 HG2 LYS A 29 55.997 -90.330 -2.766 1.00 0.00 H ATOM 463 HG3 LYS A 29 56.569 -88.664 -2.875 1.00 0.00 H ATOM 464 HD2 LYS A 29 55.340 -88.083 -0.833 1.00 0.00 H ATOM 465 HD3 LYS A 29 54.703 -89.723 -0.730 1.00 0.00 H ATOM 466 HE2 LYS A 29 57.676 -89.503 -0.899 1.00 0.00 H ATOM 467 HE3 LYS A 29 56.937 -88.933 0.597 1.00 0.00 H ATOM 468 HZ1 LYS A 29 57.402 -91.560 -0.182 1.00 0.00 H ATOM 469 HZ2 LYS A 29 55.717 -91.344 -0.175 1.00 0.00 H ATOM 470 HZ3 LYS A 29 56.625 -91.013 1.223 1.00 0.00 H ATOM 471 N ILE A 30 52.890 -87.720 -5.760 1.00 4.57 N ATOM 472 CA ILE A 30 51.644 -87.472 -6.487 1.00 5.58 C ATOM 473 C ILE A 30 51.774 -87.986 -7.924 1.00 7.26 C ATOM 474 O ILE A 30 50.831 -88.556 -8.464 1.00 9.46 O ATOM 475 CB ILE A 30 51.287 -85.982 -6.455 1.00 5.36 C ATOM 476 CG1 ILE A 30 50.874 -85.631 -5.014 1.00 2.94 C ATOM 477 CG2 ILE A 30 50.126 -85.709 -7.426 1.00 2.78 C ATOM 478 CD1 ILE A 30 50.477 -84.157 -4.900 1.00 2.00 C ATOM 479 H ILE A 30 53.431 -86.955 -5.467 1.00 0.00 H ATOM 480 HA ILE A 30 50.832 -88.026 -6.027 1.00 0.00 H ATOM 481 HB ILE A 30 52.150 -85.397 -6.737 1.00 0.00 H ATOM 482 HG12 ILE A 30 50.033 -86.245 -4.726 1.00 0.00 H ATOM 483 HG13 ILE A 30 51.708 -85.828 -4.356 1.00 0.00 H ATOM 484 HG21 ILE A 30 49.338 -86.428 -7.254 1.00 0.00 H ATOM 485 HG22 ILE A 30 50.478 -85.800 -8.443 1.00 0.00 H ATOM 486 HG23 ILE A 30 49.742 -84.713 -7.273 1.00 0.00 H ATOM 487 HD11 ILE A 30 50.641 -83.819 -3.888 1.00 0.00 H ATOM 488 HD12 ILE A 30 49.429 -84.052 -5.149 1.00 0.00 H ATOM 489 HD13 ILE A 30 51.071 -83.564 -5.580 1.00 0.00 H ATOM 490 N GLN A 31 52.938 -87.785 -8.543 1.00 7.06 N ATOM 491 CA GLN A 31 53.153 -88.243 -9.918 1.00 8.67 C ATOM 492 C GLN A 31 52.975 -89.757 -9.979 1.00 10.90 C ATOM 493 O GLN A 31 52.358 -90.293 -10.900 1.00 9.63 O ATOM 494 CB GLN A 31 54.587 -87.897 -10.343 1.00 9.12 C ATOM 495 CG GLN A 31 54.860 -88.394 -11.770 1.00 10.76 C ATOM 496 CD GLN A 31 56.287 -88.044 -12.178 1.00 13.78 C ATOM 497 OE1 GLN A 31 56.708 -88.355 -13.292 1.00 14.48 O ATOM 498 NE2 GLN A 31 57.068 -87.429 -11.332 1.00 14.76 N ATOM 499 H GLN A 31 53.665 -87.321 -8.078 1.00 0.00 H ATOM 500 HA GLN A 31 52.442 -87.761 -10.568 1.00 0.00 H ATOM 501 HB2 GLN A 31 54.717 -86.825 -10.313 1.00 0.00 H ATOM 502 HB3 GLN A 31 55.279 -88.363 -9.659 1.00 0.00 H ATOM 503 HG2 GLN A 31 54.734 -89.465 -11.814 1.00 0.00 H ATOM 504 HG3 GLN A 31 54.168 -87.923 -12.452 1.00 0.00 H ATOM 505 HE21 GLN A 31 56.736 -87.193 -10.441 1.00 0.00 H ATOM 506 HE22 GLN A 31 57.986 -87.204 -11.589 1.00 0.00 H ATOM 507 N ASP A 32 53.554 -90.427 -9.007 1.00 10.93 N ATOM 508 CA ASP A 32 53.490 -91.880 -8.969 1.00 14.01 C ATOM 509 C ASP A 32 52.039 -92.356 -8.892 1.00 14.04 C ATOM 510 O ASP A 32 51.669 -93.359 -9.502 1.00 13.39 O ATOM 511 CB ASP A 32 54.235 -92.391 -7.736 1.00 18.01 C ATOM 512 CG ASP A 32 55.735 -92.174 -7.901 1.00 24.33 C ATOM 513 OD1 ASP A 32 56.161 -91.944 -9.022 1.00 26.29 O ATOM 514 OD2 ASP A 32 56.437 -92.243 -6.906 1.00 25.17 O ATOM 515 H ASP A 32 54.062 -89.934 -8.323 1.00 0.00 H ATOM 516 HA ASP A 32 53.954 -92.285 -9.855 1.00 0.00 H ATOM 517 HB2 ASP A 32 53.877 -91.851 -6.873 1.00 0.00 H ATOM 518 HB3 ASP A 32 54.039 -93.448 -7.622 1.00 0.00 H ATOM 519 N LYS A 33 51.238 -91.657 -8.092 1.00 14.22 N ATOM 520 CA LYS A 33 49.841 -92.040 -7.879 1.00 14.00 C ATOM 521 C LYS A 33 48.875 -91.570 -8.981 1.00 12.37 C ATOM 522 O LYS A 33 47.925 -92.286 -9.300 1.00 12.17 O ATOM 523 CB LYS A 33 49.345 -91.464 -6.548 1.00 18.62 C ATOM 524 CG LYS A 33 50.279 -91.877 -5.380 1.00 24.00 C ATOM 525 CD LYS A 33 49.449 -92.355 -4.182 1.00 27.61 C ATOM 526 CE LYS A 33 50.362 -92.558 -2.973 1.00 27.64 C ATOM 527 NZ LYS A 33 49.532 -92.801 -1.759 1.00 30.06 N ATOM 528 H LYS A 33 51.605 -90.895 -7.596 1.00 0.00 H ATOM 529 HA LYS A 33 49.783 -93.115 -7.839 1.00 0.00 H ATOM 530 HB2 LYS A 33 49.321 -90.388 -6.652 1.00 0.00 H ATOM 531 HB3 LYS A 33 48.344 -91.820 -6.360 1.00 0.00 H ATOM 532 HG2 LYS A 33 50.938 -92.675 -5.693 1.00 0.00 H ATOM 533 HG3 LYS A 33 50.869 -91.028 -5.076 1.00 0.00 H ATOM 534 HD2 LYS A 33 48.698 -91.615 -3.948 1.00 0.00 H ATOM 535 HD3 LYS A 33 48.970 -93.290 -4.431 1.00 0.00 H ATOM 536 HE2 LYS A 33 51.005 -93.408 -3.145 1.00 0.00 H ATOM 537 HE3 LYS A 33 50.965 -91.675 -2.825 1.00 0.00 H ATOM 538 HZ1 LYS A 33 49.716 -93.759 -1.400 1.00 0.00 H ATOM 539 HZ2 LYS A 33 48.525 -92.708 -2.005 1.00 0.00 H ATOM 540 HZ3 LYS A 33 49.777 -92.106 -1.026 1.00 0.00 H ATOM 541 N GLU A 34 49.043 -90.344 -9.489 1.00 10.11 N ATOM 542 CA GLU A 34 48.083 -89.784 -10.466 1.00 10.07 C ATOM 543 C GLU A 34 48.599 -89.615 -11.903 1.00 9.32 C ATOM 544 O GLU A 34 47.809 -89.434 -12.829 1.00 11.61 O ATOM 545 CB GLU A 34 47.614 -88.431 -9.916 1.00 14.77 C ATOM 546 CG GLU A 34 46.817 -88.670 -8.627 1.00 18.75 C ATOM 547 CD GLU A 34 45.479 -89.333 -8.941 1.00 22.28 C ATOM 548 OE1 GLU A 34 45.051 -89.246 -10.080 1.00 21.95 O ATOM 549 OE2 GLU A 34 44.903 -89.918 -8.039 1.00 25.19 O ATOM 550 H GLU A 34 49.769 -89.778 -9.145 1.00 0.00 H ATOM 551 HA GLU A 34 47.217 -90.426 -10.512 1.00 0.00 H ATOM 552 HB2 GLU A 34 48.481 -87.825 -9.692 1.00 0.00 H ATOM 553 HB3 GLU A 34 47.009 -87.938 -10.660 1.00 0.00 H ATOM 554 HG2 GLU A 34 47.414 -89.339 -8.024 1.00 0.00 H ATOM 555 HG3 GLU A 34 46.653 -87.733 -8.115 1.00 0.00 H ATOM 556 N GLY A 35 49.909 -89.706 -12.092 1.00 7.22 N ATOM 557 CA GLY A 35 50.486 -89.594 -13.436 1.00 6.29 C ATOM 558 C GLY A 35 50.651 -88.141 -13.900 1.00 6.93 C ATOM 559 O GLY A 35 50.922 -87.879 -15.072 1.00 7.41 O ATOM 560 H GLY A 35 50.506 -89.871 -11.329 1.00 0.00 H ATOM 561 HA2 GLY A 35 51.454 -90.071 -13.431 1.00 0.00 H ATOM 562 HA3 GLY A 35 49.844 -90.101 -14.144 1.00 0.00 H ATOM 563 N ILE A 36 50.478 -87.211 -12.974 1.00 5.86 N ATOM 564 CA ILE A 36 50.603 -85.785 -13.293 1.00 6.07 C ATOM 565 C ILE A 36 52.079 -85.358 -13.173 1.00 6.36 C ATOM 566 O ILE A 36 52.636 -85.430 -12.077 1.00 6.18 O ATOM 567 CB ILE A 36 49.770 -84.972 -12.295 1.00 7.47 C ATOM 568 CG1 ILE A 36 48.328 -85.529 -12.205 1.00 8.52 C ATOM 569 CG2 ILE A 36 49.716 -83.508 -12.756 1.00 7.36 C ATOM 570 CD1 ILE A 36 47.714 -85.159 -10.849 1.00 9.49 C ATOM 571 H ILE A 36 50.245 -87.481 -12.057 1.00 0.00 H ATOM 572 HA ILE A 36 50.228 -85.603 -14.283 1.00 0.00 H ATOM 573 HB ILE A 36 50.240 -85.026 -11.322 1.00 0.00 H ATOM 574 HG12 ILE A 36 47.724 -85.111 -12.998 1.00 0.00 H ATOM 575 HG13 ILE A 36 48.341 -86.603 -12.300 1.00 0.00 H ATOM 576 HG21 ILE A 36 50.706 -83.172 -13.031 1.00 0.00 H ATOM 577 HG22 ILE A 36 49.333 -82.894 -11.961 1.00 0.00 H ATOM 578 HG23 ILE A 36 49.064 -83.429 -13.613 1.00 0.00 H ATOM 579 HD11 ILE A 36 47.631 -84.086 -10.773 1.00 0.00 H ATOM 580 HD12 ILE A 36 48.344 -85.527 -10.054 1.00 0.00 H ATOM 581 HD13 ILE A 36 46.733 -85.603 -10.766 1.00 0.00 H ATOM 582 N PRO A 37 52.742 -84.921 -14.234 1.00 8.65 N ATOM 583 CA PRO A 37 54.177 -84.507 -14.129 1.00 9.18 C ATOM 584 C PRO A 37 54.387 -83.352 -13.113 1.00 9.85 C ATOM 585 O PRO A 37 53.643 -82.372 -13.135 1.00 8.51 O ATOM 586 CB PRO A 37 54.565 -84.075 -15.555 1.00 11.42 C ATOM 587 CG PRO A 37 53.520 -84.665 -16.451 1.00 9.27 C ATOM 588 CD PRO A 37 52.241 -84.782 -15.616 1.00 8.33 C ATOM 589 HA PRO A 37 54.743 -85.359 -13.829 1.00 0.00 H ATOM 590 HB2 PRO A 37 54.563 -82.994 -15.636 1.00 0.00 H ATOM 591 HB3 PRO A 37 55.540 -84.464 -15.815 1.00 0.00 H ATOM 592 HG2 PRO A 37 53.354 -84.026 -17.311 1.00 0.00 H ATOM 593 HG3 PRO A 37 53.824 -85.650 -16.779 1.00 0.00 H ATOM 594 HD2 PRO A 37 51.631 -83.892 -15.706 1.00 0.00 H ATOM 595 HD3 PRO A 37 51.692 -85.662 -15.909 1.00 0.00 H ATOM 596 N PRO A 38 55.378 -83.447 -12.228 1.00 8.71 N ATOM 597 CA PRO A 38 55.661 -82.383 -11.203 1.00 9.08 C ATOM 598 C PRO A 38 55.720 -80.957 -11.771 1.00 9.28 C ATOM 599 O PRO A 38 55.426 -80.002 -11.052 1.00 6.50 O ATOM 600 CB PRO A 38 57.036 -82.768 -10.643 1.00 10.31 C ATOM 601 CG PRO A 38 57.130 -84.243 -10.820 1.00 10.81 C ATOM 602 CD PRO A 38 56.329 -84.575 -12.083 1.00 12.00 C ATOM 603 HA PRO A 38 54.904 -82.403 -10.442 1.00 0.00 H ATOM 604 HB2 PRO A 38 57.825 -82.273 -11.199 1.00 0.00 H ATOM 605 HB3 PRO A 38 57.103 -82.513 -9.598 1.00 0.00 H ATOM 606 HG2 PRO A 38 58.165 -84.543 -10.940 1.00 0.00 H ATOM 607 HG3 PRO A 38 56.692 -84.749 -9.970 1.00 0.00 H ATOM 608 HD2 PRO A 38 56.978 -84.635 -12.948 1.00 0.00 H ATOM 609 HD3 PRO A 38 55.794 -85.499 -11.938 1.00 0.00 H ATOM 610 N ASP A 39 56.124 -80.793 -13.022 1.00 11.20 N ATOM 611 CA ASP A 39 56.235 -79.448 -13.590 1.00 14.96 C ATOM 612 C ASP A 39 54.860 -78.844 -13.854 1.00 13.99 C ATOM 613 O ASP A 39 54.731 -77.633 -14.035 1.00 13.75 O ATOM 614 CB ASP A 39 57.061 -79.494 -14.879 1.00 24.16 C ATOM 615 CG ASP A 39 56.251 -80.138 -16.001 1.00 31.06 C ATOM 616 OD1 ASP A 39 56.321 -81.348 -16.137 1.00 34.22 O ATOM 617 OD2 ASP A 39 55.573 -79.411 -16.708 1.00 35.55 O ATOM 618 H ASP A 39 56.382 -81.576 -13.558 1.00 0.00 H ATOM 619 HA ASP A 39 56.754 -78.837 -12.866 1.00 0.00 H ATOM 620 HB2 ASP A 39 57.332 -78.488 -15.165 1.00 0.00 H ATOM 621 HB3 ASP A 39 57.958 -80.071 -14.709 1.00 0.00 H ATOM 622 N GLN A 40 53.831 -79.691 -13.878 1.00 11.60 N ATOM 623 CA GLN A 40 52.465 -79.223 -14.127 1.00 10.76 C ATOM 624 C GLN A 40 51.674 -79.090 -12.830 1.00 8.01 C ATOM 625 O GLN A 40 50.492 -78.746 -12.846 1.00 8.96 O ATOM 626 CB GLN A 40 51.731 -80.193 -15.057 1.00 11.14 C ATOM 627 CG GLN A 40 52.356 -80.144 -16.449 1.00 14.85 C ATOM 628 CD GLN A 40 51.522 -80.968 -17.425 1.00 16.11 C ATOM 629 OE1 GLN A 40 51.648 -80.809 -18.639 1.00 20.52 O ATOM 630 NE2 GLN A 40 50.672 -81.844 -16.963 1.00 18.16 N ATOM 631 H GLN A 40 53.988 -80.643 -13.710 1.00 0.00 H ATOM 632 HA GLN A 40 52.505 -78.252 -14.604 1.00 0.00 H ATOM 633 HB2 GLN A 40 51.807 -81.196 -14.663 1.00 0.00 H ATOM 634 HB3 GLN A 40 50.691 -79.911 -15.122 1.00 0.00 H ATOM 635 HG2 GLN A 40 52.395 -79.117 -16.778 1.00 0.00 H ATOM 636 HG3 GLN A 40 53.356 -80.547 -16.410 1.00 0.00 H ATOM 637 HE21 GLN A 40 50.574 -81.969 -15.995 1.00 0.00 H ATOM 638 HE22 GLN A 40 50.131 -82.376 -17.583 1.00 0.00 H ATOM 639 N GLN A 41 52.322 -79.408 -11.712 1.00 6.52 N ATOM 640 CA GLN A 41 51.660 -79.370 -10.404 1.00 3.87 C ATOM 641 C GLN A 41 52.085 -78.183 -9.539 1.00 4.79 C ATOM 642 O GLN A 41 53.267 -77.853 -9.439 1.00 6.34 O ATOM 643 CB GLN A 41 52.001 -80.659 -9.650 1.00 4.20 C ATOM 644 CG GLN A 41 51.246 -81.838 -10.252 1.00 3.20 C ATOM 645 CD GLN A 41 51.514 -83.089 -9.422 1.00 4.89 C ATOM 646 OE1 GLN A 41 51.178 -83.132 -8.239 1.00 5.21 O ATOM 647 NE2 GLN A 41 52.100 -84.116 -9.975 1.00 7.13 N ATOM 648 H GLN A 41 53.254 -79.709 -11.773 1.00 0.00 H ATOM 649 HA GLN A 41 50.590 -79.336 -10.548 1.00 0.00 H ATOM 650 HB2 GLN A 41 53.058 -80.843 -9.737 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.738 -80.558 -8.607 1.00 0.00 H ATOM 652 HG2 GLN A 41 50.190 -81.627 -10.256 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.596 -82.010 -11.256 1.00 0.00 H ATOM 654 HE21 GLN A 41 52.364 -84.080 -10.918 1.00 0.00 H ATOM 655 HE22 GLN A 41 52.277 -84.922 -9.446 1.00 0.00 H ATOM 656 N ARG A 42 51.094 -77.590 -8.869 1.00 5.73 N ATOM 657 CA ARG A 42 51.319 -76.479 -7.943 1.00 6.97 C ATOM 658 C ARG A 42 50.678 -76.827 -6.599 1.00 7.15 C ATOM 659 O ARG A 42 49.482 -77.095 -6.531 1.00 7.33 O ATOM 660 CB ARG A 42 50.702 -75.178 -8.474 1.00 13.23 C ATOM 661 CG ARG A 42 51.615 -74.571 -9.536 1.00 21.27 C ATOM 662 CD ARG A 42 50.901 -73.404 -10.218 1.00 26.14 C ATOM 663 NE ARG A 42 51.819 -72.706 -11.110 1.00 32.26 N ATOM 664 CZ ARG A 42 52.563 -73.373 -11.985 1.00 34.32 C ATOM 665 NH1 ARG A 42 52.095 -74.455 -12.546 1.00 36.39 N ATOM 666 NH2 ARG A 42 53.761 -72.948 -12.284 1.00 35.30 N ATOM 667 H ARG A 42 50.183 -77.933 -8.980 1.00 0.00 H ATOM 668 HA ARG A 42 52.374 -76.338 -7.796 1.00 0.00 H ATOM 669 HB2 ARG A 42 49.750 -75.400 -8.925 1.00 0.00 H ATOM 670 HB3 ARG A 42 50.569 -74.473 -7.667 1.00 0.00 H ATOM 671 HG2 ARG A 42 52.521 -74.218 -9.070 1.00 0.00 H ATOM 672 HG3 ARG A 42 51.854 -75.322 -10.272 1.00 0.00 H ATOM 673 HD2 ARG A 42 50.067 -73.779 -10.790 1.00 0.00 H ATOM 674 HD3 ARG A 42 50.539 -72.719 -9.465 1.00 0.00 H ATOM 675 HE ARG A 42 51.888 -71.729 -11.064 1.00 0.00 H ATOM 676 HH11 ARG A 42 51.178 -74.780 -12.317 1.00 0.00 H ATOM 677 HH12 ARG A 42 52.655 -74.959 -13.204 1.00 0.00 H ATOM 678 HH21 ARG A 42 54.119 -72.120 -11.855 1.00 0.00 H ATOM 679 HH22 ARG A 42 54.320 -73.452 -12.943 1.00 0.00 H ATOM 680 N LEU A 43 51.471 -76.828 -5.525 1.00 4.65 N ATOM 681 CA LEU A 43 50.972 -77.150 -4.182 1.00 3.51 C ATOM 682 C LEU A 43 50.832 -75.877 -3.353 1.00 5.56 C ATOM 683 O LEU A 43 51.745 -75.052 -3.289 1.00 4.19 O ATOM 684 CB LEU A 43 51.941 -78.135 -3.507 1.00 3.74 C ATOM 685 CG LEU A 43 51.850 -79.542 -4.118 1.00 6.32 C ATOM 686 CD1 LEU A 43 52.986 -80.391 -3.540 1.00 9.55 C ATOM 687 CD2 LEU A 43 50.506 -80.202 -3.752 1.00 6.41 C ATOM 688 H LEU A 43 52.417 -76.602 -5.637 1.00 0.00 H ATOM 689 HA LEU A 43 49.999 -77.606 -4.263 1.00 0.00 H ATOM 690 HB2 LEU A 43 52.953 -77.769 -3.604 1.00 0.00 H ATOM 691 HB3 LEU A 43 51.674 -78.172 -2.461 1.00 0.00 H ATOM 692 HG LEU A 43 51.951 -79.480 -5.192 1.00 0.00 H ATOM 693 HD11 LEU A 43 52.918 -80.398 -2.462 1.00 0.00 H ATOM 694 HD12 LEU A 43 53.936 -79.972 -3.838 1.00 0.00 H ATOM 695 HD13 LEU A 43 52.906 -81.402 -3.912 1.00 0.00 H ATOM 696 HD21 LEU A 43 50.251 -79.967 -2.730 1.00 0.00 H ATOM 697 HD22 LEU A 43 50.588 -81.274 -3.862 1.00 0.00 H ATOM 698 HD23 LEU A 43 49.732 -79.841 -4.406 1.00 0.00 H ATOM 699 N ILE A 44 49.658 -75.722 -2.743 1.00 4.58 N ATOM 700 CA ILE A 44 49.354 -74.541 -1.935 1.00 5.55 C ATOM 701 C ILE A 44 48.849 -74.933 -0.550 1.00 5.46 C ATOM 702 O ILE A 44 48.038 -75.851 -0.407 1.00 6.04 O ATOM 703 CB ILE A 44 48.300 -73.705 -2.667 1.00 6.80 C ATOM 704 CG1 ILE A 44 48.794 -73.467 -4.116 1.00 10.31 C ATOM 705 CG2 ILE A 44 48.091 -72.372 -1.928 1.00 7.39 C ATOM 706 CD1 ILE A 44 48.199 -72.189 -4.708 1.00 13.90 C ATOM 707 H ILE A 44 48.967 -76.405 -2.862 1.00 0.00 H ATOM 708 HA ILE A 44 50.241 -73.932 -1.826 1.00 0.00 H ATOM 709 HB ILE A 44 47.367 -74.249 -2.690 1.00 0.00 H ATOM 710 HG12 ILE A 44 49.873 -73.381 -4.124 1.00 0.00 H ATOM 711 HG13 ILE A 44 48.505 -74.308 -4.730 1.00 0.00 H ATOM 712 HG21 ILE A 44 48.960 -71.746 -2.062 1.00 0.00 H ATOM 713 HG22 ILE A 44 47.938 -72.558 -0.875 1.00 0.00 H ATOM 714 HG23 ILE A 44 47.221 -71.872 -2.328 1.00 0.00 H ATOM 715 HD11 ILE A 44 47.172 -72.092 -4.394 1.00 0.00 H ATOM 716 HD12 ILE A 44 48.246 -72.234 -5.785 1.00 0.00 H ATOM 717 HD13 ILE A 44 48.766 -71.341 -4.356 1.00 0.00 H ATOM 718 N PHE A 45 49.323 -74.208 0.465 1.00 6.75 N ATOM 719 CA PHE A 45 48.910 -74.452 1.847 1.00 4.70 C ATOM 720 C PHE A 45 48.643 -73.128 2.553 1.00 6.34 C ATOM 721 O PHE A 45 49.475 -72.221 2.534 1.00 5.45 O ATOM 722 CB PHE A 45 49.987 -75.238 2.602 1.00 5.51 C ATOM 723 CG PHE A 45 49.600 -75.354 4.059 1.00 5.98 C ATOM 724 CD1 PHE A 45 48.819 -76.430 4.494 1.00 5.87 C ATOM 725 CD2 PHE A 45 50.019 -74.379 4.973 1.00 6.86 C ATOM 726 CE1 PHE A 45 48.457 -76.532 5.843 1.00 6.64 C ATOM 727 CE2 PHE A 45 49.657 -74.481 6.321 1.00 6.68 C ATOM 728 CZ PHE A 45 48.876 -75.558 6.756 1.00 6.84 C ATOM 729 H PHE A 45 49.949 -73.482 0.275 1.00 0.00 H ATOM 730 HA PHE A 45 47.996 -75.031 1.845 1.00 0.00 H ATOM 731 HB2 PHE A 45 50.079 -76.225 2.175 1.00 0.00 H ATOM 732 HB3 PHE A 45 50.929 -74.724 2.523 1.00 0.00 H ATOM 733 HD1 PHE A 45 48.496 -77.183 3.790 1.00 0.00 H ATOM 734 HD2 PHE A 45 50.622 -73.548 4.637 1.00 0.00 H ATOM 735 HE1 PHE A 45 47.855 -77.362 6.178 1.00 0.00 H ATOM 736 HE2 PHE A 45 49.981 -73.729 7.025 1.00 0.00 H ATOM 737 HZ PHE A 45 48.596 -75.636 7.796 1.00 0.00 H ATOM 738 N ALA A 46 47.481 -73.034 3.184 1.00 6.53 N ATOM 739 CA ALA A 46 47.096 -71.835 3.913 1.00 7.15 C ATOM 740 C ALA A 46 47.300 -70.572 3.080 1.00 9.00 C ATOM 741 O ALA A 46 47.694 -69.529 3.600 1.00 11.15 O ATOM 742 CB ALA A 46 47.880 -71.758 5.224 1.00 8.99 C ATOM 743 H ALA A 46 46.870 -73.800 3.175 1.00 0.00 H ATOM 744 HA ALA A 46 46.047 -71.914 4.155 1.00 0.00 H ATOM 745 HB1 ALA A 46 47.742 -70.784 5.669 1.00 0.00 H ATOM 746 HB2 ALA A 46 48.929 -71.918 5.026 1.00 0.00 H ATOM 747 HB3 ALA A 46 47.522 -72.518 5.904 1.00 0.00 H ATOM 748 N GLY A 47 46.968 -70.662 1.791 1.00 9.35 N ATOM 749 CA GLY A 47 47.053 -69.501 0.906 1.00 11.68 C ATOM 750 C GLY A 47 48.453 -69.219 0.358 1.00 11.14 C ATOM 751 O GLY A 47 48.626 -68.251 -0.382 1.00 13.93 O ATOM 752 H GLY A 47 46.611 -71.505 1.442 1.00 0.00 H ATOM 753 HA2 GLY A 47 46.388 -69.646 0.068 1.00 0.00 H ATOM 754 HA3 GLY A 47 46.719 -68.632 1.455 1.00 0.00 H ATOM 755 N LYS A 48 49.461 -70.027 0.713 1.00 10.47 N ATOM 756 CA LYS A 48 50.830 -69.784 0.226 1.00 8.82 C ATOM 757 C LYS A 48 51.285 -70.884 -0.733 1.00 7.68 C ATOM 758 O LYS A 48 51.050 -72.068 -0.490 1.00 6.47 O ATOM 759 CB LYS A 48 51.808 -69.748 1.403 1.00 9.74 C ATOM 760 CG LYS A 48 51.313 -68.767 2.473 1.00 14.14 C ATOM 761 CD LYS A 48 52.297 -68.726 3.651 1.00 16.32 C ATOM 762 CE LYS A 48 52.088 -69.938 4.566 1.00 20.04 C ATOM 763 NZ LYS A 48 52.903 -69.769 5.802 1.00 23.92 N ATOM 764 H LYS A 48 49.300 -70.774 1.321 1.00 0.00 H ATOM 765 HA LYS A 48 50.875 -68.834 -0.289 1.00 0.00 H ATOM 766 HB2 LYS A 48 51.874 -70.748 1.802 1.00 0.00 H ATOM 767 HB3 LYS A 48 52.789 -69.448 1.063 1.00 0.00 H ATOM 768 HG2 LYS A 48 51.232 -67.777 2.046 1.00 0.00 H ATOM 769 HG3 LYS A 48 50.341 -69.077 2.824 1.00 0.00 H ATOM 770 HD2 LYS A 48 53.309 -68.733 3.273 1.00 0.00 H ATOM 771 HD3 LYS A 48 52.135 -67.821 4.218 1.00 0.00 H ATOM 772 HE2 LYS A 48 51.045 -70.017 4.834 1.00 0.00 H ATOM 773 HE3 LYS A 48 52.398 -70.837 4.055 1.00 0.00 H ATOM 774 HZ1 LYS A 48 53.897 -69.991 5.596 1.00 0.00 H ATOM 775 HZ2 LYS A 48 52.549 -70.410 6.541 1.00 0.00 H ATOM 776 HZ3 LYS A 48 52.832 -68.786 6.132 1.00 0.00 H ATOM 777 N GLN A 49 51.969 -70.486 -1.807 1.00 8.89 N ATOM 778 CA GLN A 49 52.485 -71.455 -2.772 1.00 7.18 C ATOM 779 C GLN A 49 53.764 -72.058 -2.194 1.00 8.23 C ATOM 780 O GLN A 49 54.657 -71.330 -1.760 1.00 9.70 O ATOM 781 CB GLN A 49 52.751 -70.757 -4.109 1.00 11.67 C ATOM 782 CG GLN A 49 52.861 -71.796 -5.228 1.00 15.82 C ATOM 783 CD GLN A 49 53.126 -71.104 -6.561 1.00 20.21 C ATOM 784 OE1 GLN A 49 54.229 -71.194 -7.100 1.00 23.23 O ATOM 785 NE2 GLN A 49 52.173 -70.419 -7.131 1.00 20.67 N ATOM 786 H GLN A 49 52.152 -69.531 -1.944 1.00 0.00 H ATOM 787 HA GLN A 49 51.753 -72.239 -2.910 1.00 0.00 H ATOM 788 HB2 GLN A 49 51.930 -70.082 -4.300 1.00 0.00 H ATOM 789 HB3 GLN A 49 53.671 -70.194 -4.044 1.00 0.00 H ATOM 790 HG2 GLN A 49 53.673 -72.474 -5.009 1.00 0.00 H ATOM 791 HG3 GLN A 49 51.937 -72.352 -5.293 1.00 0.00 H ATOM 792 HE21 GLN A 49 51.294 -70.352 -6.703 1.00 0.00 H ATOM 793 HE22 GLN A 49 52.336 -69.972 -7.988 1.00 0.00 H ATOM 794 N LEU A 50 53.845 -73.387 -2.176 1.00 6.51 N ATOM 795 CA LEU A 50 55.020 -74.068 -1.629 1.00 7.41 C ATOM 796 C LEU A 50 56.112 -74.241 -2.690 1.00 8.27 C ATOM 797 O LEU A 50 55.828 -74.586 -3.837 1.00 8.34 O ATOM 798 CB LEU A 50 54.611 -75.440 -1.087 1.00 7.13 C ATOM 799 CG LEU A 50 53.422 -75.287 -0.133 1.00 7.53 C ATOM 800 CD1 LEU A 50 52.960 -76.672 0.335 1.00 8.14 C ATOM 801 CD2 LEU A 50 53.828 -74.438 1.081 1.00 9.11 C ATOM 802 H LEU A 50 53.099 -73.918 -2.522 1.00 0.00 H ATOM 803 HA LEU A 50 55.422 -73.491 -0.810 1.00 0.00 H ATOM 804 HB2 LEU A 50 54.338 -76.093 -1.904 1.00 0.00 H ATOM 805 HB3 LEU A 50 55.444 -75.867 -0.560 1.00 0.00 H ATOM 806 HG LEU A 50 52.617 -74.802 -0.664 1.00 0.00 H ATOM 807 HD11 LEU A 50 53.648 -77.050 1.077 1.00 0.00 H ATOM 808 HD12 LEU A 50 52.932 -77.349 -0.508 1.00 0.00 H ATOM 809 HD13 LEU A 50 51.973 -76.595 0.766 1.00 0.00 H ATOM 810 HD21 LEU A 50 53.161 -74.638 1.905 1.00 0.00 H ATOM 811 HD22 LEU A 50 53.771 -73.391 0.824 1.00 0.00 H ATOM 812 HD23 LEU A 50 54.837 -74.682 1.372 1.00 0.00 H ATOM 813 N GLU A 51 57.367 -73.980 -2.296 1.00 9.43 N ATOM 814 CA GLU A 51 58.498 -74.093 -3.231 1.00 11.90 C ATOM 815 C GLU A 51 59.129 -75.487 -3.204 1.00 11.49 C ATOM 816 O GLU A 51 59.082 -76.185 -2.193 1.00 9.88 O ATOM 817 CB GLU A 51 59.556 -73.033 -2.919 1.00 16.56 C ATOM 818 CG GLU A 51 59.016 -71.650 -3.290 1.00 26.06 C ATOM 819 CD GLU A 51 59.982 -70.566 -2.823 1.00 29.86 C ATOM 820 OE1 GLU A 51 61.078 -70.912 -2.414 1.00 32.13 O ATOM 821 OE2 GLU A 51 59.612 -69.405 -2.882 1.00 33.44 O ATOM 822 H GLU A 51 57.533 -73.689 -1.377 1.00 0.00 H ATOM 823 HA GLU A 51 58.123 -73.928 -4.232 1.00 0.00 H ATOM 824 HB2 GLU A 51 59.796 -73.067 -1.867 1.00 0.00 H ATOM 825 HB3 GLU A 51 60.443 -73.231 -3.501 1.00 0.00 H ATOM 826 HG2 GLU A 51 58.914 -71.600 -4.365 1.00 0.00 H ATOM 827 HG3 GLU A 51 58.049 -71.491 -2.836 1.00 0.00 H ATOM 828 N ASP A 52 59.679 -75.887 -4.356 1.00 12.71 N ATOM 829 CA ASP A 52 60.277 -77.217 -4.505 1.00 16.56 C ATOM 830 C ASP A 52 61.560 -77.411 -3.680 1.00 15.83 C ATOM 831 O ASP A 52 61.958 -78.548 -3.427 1.00 17.21 O ATOM 832 CB ASP A 52 60.559 -77.484 -5.983 1.00 21.05 C ATOM 833 CG ASP A 52 59.242 -77.628 -6.733 1.00 25.12 C ATOM 834 OD1 ASP A 52 58.224 -77.277 -6.163 1.00 28.37 O ATOM 835 OD2 ASP A 52 59.271 -78.087 -7.863 1.00 25.82 O ATOM 836 H ASP A 52 59.657 -75.299 -5.133 1.00 0.00 H ATOM 837 HA ASP A 52 59.577 -77.948 -4.160 1.00 0.00 H ATOM 838 HB2 ASP A 52 61.123 -76.671 -6.407 1.00 0.00 H ATOM 839 HB3 ASP A 52 61.114 -78.397 -6.076 1.00 0.00 H ATOM 840 N GLY A 53 62.216 -76.329 -3.272 1.00 15.00 N ATOM 841 CA GLY A 53 63.461 -76.445 -2.489 1.00 11.77 C ATOM 842 C GLY A 53 63.224 -76.377 -0.972 1.00 11.10 C ATOM 843 O GLY A 53 64.182 -76.362 -0.198 1.00 11.25 O ATOM 844 H GLY A 53 61.871 -75.441 -3.502 1.00 0.00 H ATOM 845 HA2 GLY A 53 63.942 -77.388 -2.717 1.00 0.00 H ATOM 846 HA3 GLY A 53 64.117 -75.640 -2.782 1.00 0.00 H ATOM 847 N ARG A 54 61.966 -76.337 -0.549 1.00 8.53 N ATOM 848 CA ARG A 54 61.643 -76.270 0.893 1.00 9.05 C ATOM 849 C ARG A 54 60.997 -77.578 1.387 1.00 8.96 C ATOM 850 O ARG A 54 60.556 -78.397 0.581 1.00 11.60 O ATOM 851 CB ARG A 54 60.669 -75.120 1.115 1.00 7.97 C ATOM 852 CG ARG A 54 61.307 -73.783 0.712 1.00 9.62 C ATOM 853 CD ARG A 54 62.146 -73.194 1.848 1.00 12.20 C ATOM 854 NE ARG A 54 61.280 -72.747 2.935 1.00 18.23 N ATOM 855 CZ ARG A 54 60.716 -71.541 2.914 1.00 22.08 C ATOM 856 NH1 ARG A 54 61.448 -70.483 2.694 1.00 25.50 N ATOM 857 NH2 ARG A 54 59.432 -71.415 3.115 1.00 23.38 N ATOM 858 H ARG A 54 61.232 -76.355 -1.204 1.00 0.00 H ATOM 859 HA ARG A 54 62.543 -76.097 1.462 1.00 0.00 H ATOM 860 HB2 ARG A 54 59.798 -75.291 0.504 1.00 0.00 H ATOM 861 HB3 ARG A 54 60.381 -75.085 2.155 1.00 0.00 H ATOM 862 HG2 ARG A 54 61.910 -73.908 -0.179 1.00 0.00 H ATOM 863 HG3 ARG A 54 60.539 -73.088 0.411 1.00 0.00 H ATOM 864 HD2 ARG A 54 62.828 -73.943 2.218 1.00 0.00 H ATOM 865 HD3 ARG A 54 62.715 -72.356 1.472 1.00 0.00 H ATOM 866 HE ARG A 54 61.111 -73.344 3.693 1.00 0.00 H ATOM 867 HH11 ARG A 54 62.431 -70.579 2.541 1.00 0.00 H ATOM 868 HH12 ARG A 54 61.025 -69.577 2.676 1.00 0.00 H ATOM 869 HH21 ARG A 54 58.870 -72.225 3.284 1.00 0.00 H ATOM 870 HH22 ARG A 54 59.009 -70.508 3.097 1.00 0.00 H ATOM 871 N THR A 55 60.940 -77.767 2.726 1.00 9.05 N ATOM 872 CA THR A 55 60.329 -78.976 3.320 1.00 9.03 C ATOM 873 C THR A 55 58.985 -78.668 3.984 1.00 8.15 C ATOM 874 O THR A 55 58.636 -77.513 4.223 1.00 5.91 O ATOM 875 CB THR A 55 61.213 -79.600 4.408 1.00 11.15 C ATOM 876 OG1 THR A 55 61.385 -78.678 5.475 1.00 11.95 O ATOM 877 CG2 THR A 55 62.580 -79.985 3.831 1.00 11.71 C ATOM 878 H THR A 55 61.304 -77.078 3.316 1.00 0.00 H ATOM 879 HA THR A 55 60.169 -79.708 2.556 1.00 0.00 H ATOM 880 HB THR A 55 60.725 -80.492 4.769 1.00 0.00 H ATOM 881 HG1 THR A 55 60.980 -79.054 6.260 1.00 0.00 H ATOM 882 HG21 THR A 55 63.213 -79.112 3.791 1.00 0.00 H ATOM 883 HG22 THR A 55 62.454 -80.387 2.836 1.00 0.00 H ATOM 884 HG23 THR A 55 63.038 -80.734 4.466 1.00 0.00 H ATOM 885 N LEU A 56 58.256 -79.744 4.304 1.00 6.91 N ATOM 886 CA LEU A 56 56.955 -79.620 4.975 1.00 8.29 C ATOM 887 C LEU A 56 57.102 -78.915 6.324 1.00 8.05 C ATOM 888 O LEU A 56 56.267 -78.082 6.678 1.00 10.17 O ATOM 889 CB LEU A 56 56.332 -81.003 5.224 1.00 6.60 C ATOM 890 CG LEU A 56 56.069 -81.737 3.904 1.00 7.73 C ATOM 891 CD1 LEU A 56 55.610 -83.165 4.218 1.00 9.85 C ATOM 892 CD2 LEU A 56 54.971 -81.021 3.106 1.00 8.64 C ATOM 893 H LEU A 56 58.604 -80.636 4.075 1.00 0.00 H ATOM 894 HA LEU A 56 56.282 -79.039 4.375 1.00 0.00 H ATOM 895 HB2 LEU A 56 57.010 -81.593 5.823 1.00 0.00 H ATOM 896 HB3 LEU A 56 55.400 -80.882 5.756 1.00 0.00 H ATOM 897 HG LEU A 56 56.984 -81.781 3.332 1.00 0.00 H ATOM 898 HD11 LEU A 56 56.358 -83.660 4.819 1.00 0.00 H ATOM 899 HD12 LEU A 56 55.472 -83.709 3.295 1.00 0.00 H ATOM 900 HD13 LEU A 56 54.676 -83.132 4.760 1.00 0.00 H ATOM 901 HD21 LEU A 56 55.381 -80.157 2.618 1.00 0.00 H ATOM 902 HD22 LEU A 56 54.182 -80.712 3.774 1.00 0.00 H ATOM 903 HD23 LEU A 56 54.567 -81.692 2.363 1.00 0.00 H ATOM 904 N SER A 57 58.143 -79.254 7.094 1.00 8.92 N ATOM 905 CA SER A 57 58.315 -78.629 8.406 1.00 9.00 C ATOM 906 C SER A 57 58.484 -77.115 8.300 1.00 9.44 C ATOM 907 O SER A 57 58.080 -76.379 9.200 1.00 10.91 O ATOM 908 CB SER A 57 59.492 -79.229 9.178 1.00 10.32 C ATOM 909 OG SER A 57 59.239 -80.595 9.454 1.00 13.59 O ATOM 910 H SER A 57 58.772 -79.936 6.804 1.00 0.00 H ATOM 911 HA SER A 57 57.409 -78.805 8.964 1.00 0.00 H ATOM 912 HB2 SER A 57 60.389 -79.149 8.588 1.00 0.00 H ATOM 913 HB3 SER A 57 59.623 -78.680 10.099 1.00 0.00 H ATOM 914 HG SER A 57 59.694 -80.822 10.267 1.00 0.00 H ATOM 915 N ASP A 58 59.081 -76.655 7.218 1.00 9.11 N ATOM 916 CA ASP A 58 59.294 -75.222 7.038 1.00 7.91 C ATOM 917 C ASP A 58 57.961 -74.474 7.002 1.00 9.12 C ATOM 918 O ASP A 58 57.891 -73.303 7.375 1.00 8.61 O ATOM 919 CB ASP A 58 60.065 -74.970 5.740 1.00 8.41 C ATOM 920 CG ASP A 58 61.504 -75.455 5.886 1.00 11.50 C ATOM 921 OD1 ASP A 58 61.948 -75.598 7.013 1.00 10.05 O ATOM 922 OD2 ASP A 58 62.139 -75.677 4.869 1.00 11.70 O ATOM 923 H ASP A 58 59.395 -77.284 6.530 1.00 0.00 H ATOM 924 HA ASP A 58 59.879 -74.851 7.865 1.00 0.00 H ATOM 925 HB2 ASP A 58 59.588 -75.492 4.925 1.00 0.00 H ATOM 926 HB3 ASP A 58 60.068 -73.915 5.512 1.00 0.00 H ATOM 927 N TYR A 59 56.902 -75.154 6.551 1.00 7.97 N ATOM 928 CA TYR A 59 55.571 -74.537 6.471 1.00 8.45 C ATOM 929 C TYR A 59 54.684 -74.937 7.651 1.00 10.98 C ATOM 930 O TYR A 59 53.468 -74.748 7.612 1.00 12.95 O ATOM 931 CB TYR A 59 54.863 -74.940 5.178 1.00 7.94 C ATOM 932 CG TYR A 59 55.543 -74.279 4.012 1.00 6.91 C ATOM 933 CD1 TYR A 59 55.126 -73.012 3.585 1.00 6.98 C ATOM 934 CD2 TYR A 59 56.591 -74.928 3.361 1.00 4.59 C ATOM 935 CE1 TYR A 59 55.762 -72.396 2.502 1.00 6.52 C ATOM 936 CE2 TYR A 59 57.226 -74.314 2.282 1.00 5.39 C ATOM 937 CZ TYR A 59 56.814 -73.047 1.850 1.00 6.76 C ATOM 938 OH TYR A 59 57.444 -72.442 0.781 1.00 7.63 O ATOM 939 H TYR A 59 57.013 -76.089 6.277 1.00 0.00 H ATOM 940 HA TYR A 59 55.680 -73.462 6.493 1.00 0.00 H ATOM 941 HB2 TYR A 59 54.910 -76.012 5.057 1.00 0.00 H ATOM 942 HB3 TYR A 59 53.831 -74.626 5.218 1.00 0.00 H ATOM 943 HD1 TYR A 59 54.313 -72.512 4.091 1.00 0.00 H ATOM 944 HD2 TYR A 59 56.911 -75.905 3.692 1.00 0.00 H ATOM 945 HE1 TYR A 59 55.441 -71.419 2.171 1.00 0.00 H ATOM 946 HE2 TYR A 59 58.029 -74.818 1.782 1.00 0.00 H ATOM 947 HH TYR A 59 57.746 -73.131 0.185 1.00 0.00 H ATOM 948 N ASN A 60 55.297 -75.490 8.701 1.00 12.38 N ATOM 949 CA ASN A 60 54.581 -75.922 9.898 1.00 13.94 C ATOM 950 C ASN A 60 53.378 -76.798 9.558 1.00 14.16 C ATOM 951 O ASN A 60 52.330 -76.698 10.196 1.00 14.26 O ATOM 952 CB ASN A 60 54.122 -74.716 10.721 1.00 19.23 C ATOM 953 CG ASN A 60 55.327 -73.908 11.193 1.00 22.65 C ATOM 954 OD1 ASN A 60 55.416 -72.710 10.925 1.00 25.45 O ATOM 955 ND2 ASN A 60 56.260 -74.494 11.894 1.00 24.09 N ATOM 956 H ASN A 60 56.262 -75.617 8.670 1.00 0.00 H ATOM 957 HA ASN A 60 55.264 -76.503 10.497 1.00 0.00 H ATOM 958 HB2 ASN A 60 53.487 -74.088 10.112 1.00 0.00 H ATOM 959 HB3 ASN A 60 53.566 -75.061 11.579 1.00 0.00 H ATOM 960 HD21 ASN A 60 56.183 -75.446 12.114 1.00 0.00 H ATOM 961 HD22 ASN A 60 57.036 -73.980 12.202 1.00 0.00 H ATOM 962 N ILE A 61 53.541 -77.677 8.574 1.00 11.08 N ATOM 963 CA ILE A 61 52.461 -78.585 8.195 1.00 11.78 C ATOM 964 C ILE A 61 52.468 -79.764 9.168 1.00 13.74 C ATOM 965 O ILE A 61 53.490 -80.427 9.346 1.00 14.60 O ATOM 966 CB ILE A 61 52.651 -79.020 6.735 1.00 11.80 C ATOM 967 CG1 ILE A 61 52.508 -77.784 5.845 1.00 11.56 C ATOM 968 CG2 ILE A 61 51.588 -80.046 6.341 1.00 13.29 C ATOM 969 CD1 ILE A 61 52.902 -78.114 4.402 1.00 11.42 C ATOM 970 H ILE A 61 54.409 -77.738 8.120 1.00 0.00 H ATOM 971 HA ILE A 61 51.517 -78.068 8.300 1.00 0.00 H ATOM 972 HB ILE A 61 53.635 -79.446 6.613 1.00 0.00 H ATOM 973 HG12 ILE A 61 51.482 -77.446 5.868 1.00 0.00 H ATOM 974 HG13 ILE A 61 53.147 -76.999 6.218 1.00 0.00 H ATOM 975 HG21 ILE A 61 50.615 -79.589 6.409 1.00 0.00 H ATOM 976 HG22 ILE A 61 51.636 -80.897 7.004 1.00 0.00 H ATOM 977 HG23 ILE A 61 51.762 -80.372 5.326 1.00 0.00 H ATOM 978 HD11 ILE A 61 52.403 -79.019 4.090 1.00 0.00 H ATOM 979 HD12 ILE A 61 53.971 -78.255 4.345 1.00 0.00 H ATOM 980 HD13 ILE A 61 52.611 -77.300 3.754 1.00 0.00 H ATOM 981 N GLN A 62 51.328 -79.987 9.838 1.00 13.97 N ATOM 982 CA GLN A 62 51.198 -81.046 10.848 1.00 15.52 C ATOM 983 C GLN A 62 50.323 -82.205 10.363 1.00 13.94 C ATOM 984 O GLN A 62 49.685 -82.128 9.313 1.00 12.15 O ATOM 985 CB GLN A 62 50.582 -80.434 12.107 1.00 19.53 C ATOM 986 CG GLN A 62 51.553 -79.420 12.719 1.00 26.38 C ATOM 987 CD GLN A 62 52.799 -80.133 13.236 1.00 30.61 C ATOM 988 OE1 GLN A 62 52.702 -81.224 13.797 1.00 33.23 O ATOM 989 NE2 GLN A 62 53.971 -79.578 13.083 1.00 32.71 N ATOM 990 H GLN A 62 50.562 -79.400 9.671 1.00 0.00 H ATOM 991 HA GLN A 62 52.180 -81.430 11.080 1.00 0.00 H ATOM 992 HB2 GLN A 62 49.657 -79.937 11.853 1.00 0.00 H ATOM 993 HB3 GLN A 62 50.380 -81.217 12.823 1.00 0.00 H ATOM 994 HG2 GLN A 62 51.835 -78.699 11.966 1.00 0.00 H ATOM 995 HG3 GLN A 62 51.068 -78.913 13.540 1.00 0.00 H ATOM 996 HE21 GLN A 62 54.047 -78.709 12.638 1.00 0.00 H ATOM 997 HE22 GLN A 62 54.774 -80.032 13.415 1.00 0.00 H ATOM 998 N LYS A 63 50.335 -83.289 11.142 1.00 11.73 N ATOM 999 CA LYS A 63 49.561 -84.469 10.759 1.00 11.97 C ATOM 1000 C LYS A 63 48.110 -84.108 10.449 1.00 10.41 C ATOM 1001 O LYS A 63 47.512 -83.248 11.097 1.00 9.59 O ATOM 1002 CB LYS A 63 49.569 -85.561 11.833 1.00 13.73 C ATOM 1003 CG LYS A 63 49.007 -85.002 13.142 1.00 16.98 C ATOM 1004 CD LYS A 63 49.044 -86.092 14.215 1.00 20.19 C ATOM 1005 CE LYS A 63 48.318 -85.601 15.469 1.00 23.42 C ATOM 1006 NZ LYS A 63 48.257 -86.702 16.471 1.00 25.97 N ATOM 1007 H LYS A 63 50.895 -83.300 11.943 1.00 0.00 H ATOM 1008 HA LYS A 63 50.008 -84.889 9.869 1.00 0.00 H ATOM 1009 HB2 LYS A 63 48.959 -86.390 11.505 1.00 0.00 H ATOM 1010 HB3 LYS A 63 50.580 -85.901 11.999 1.00 0.00 H ATOM 1011 HG2 LYS A 63 49.605 -84.160 13.460 1.00 0.00 H ATOM 1012 HG3 LYS A 63 47.987 -84.684 12.991 1.00 0.00 H ATOM 1013 HD2 LYS A 63 48.557 -86.981 13.841 1.00 0.00 H ATOM 1014 HD3 LYS A 63 50.070 -86.320 14.462 1.00 0.00 H ATOM 1015 HE2 LYS A 63 48.852 -84.762 15.889 1.00 0.00 H ATOM 1016 HE3 LYS A 63 47.316 -85.297 15.209 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 47.467 -87.336 16.241 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 48.115 -86.299 17.420 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 49.147 -87.240 16.452 1.00 0.00 H ATOM 1020 N GLU A 64 47.571 -84.771 9.430 1.00 10.04 N ATOM 1021 CA GLU A 64 46.201 -84.548 8.972 1.00 10.94 C ATOM 1022 C GLU A 64 46.003 -83.164 8.367 1.00 9.74 C ATOM 1023 O GLU A 64 44.870 -82.695 8.254 1.00 9.42 O ATOM 1024 CB GLU A 64 45.135 -84.760 10.049 1.00 18.31 C ATOM 1025 CG GLU A 64 45.155 -86.219 10.508 1.00 24.16 C ATOM 1026 CD GLU A 64 43.900 -86.518 11.321 1.00 29.00 C ATOM 1027 OE1 GLU A 64 43.870 -86.151 12.485 1.00 31.72 O ATOM 1028 OE2 GLU A 64 42.987 -87.110 10.769 1.00 32.61 O ATOM 1029 H GLU A 64 48.121 -85.429 8.956 1.00 0.00 H ATOM 1030 HA GLU A 64 45.996 -85.222 8.154 1.00 0.00 H ATOM 1031 HB2 GLU A 64 45.338 -84.111 10.887 1.00 0.00 H ATOM 1032 HB3 GLU A 64 44.160 -84.528 9.647 1.00 0.00 H ATOM 1033 HG2 GLU A 64 45.180 -86.857 9.639 1.00 0.00 H ATOM 1034 HG3 GLU A 64 46.022 -86.398 11.127 1.00 0.00 H ATOM 1035 N SER A 65 47.076 -82.540 7.907 1.00 6.85 N ATOM 1036 CA SER A 65 46.973 -81.253 7.236 1.00 6.90 C ATOM 1037 C SER A 65 46.476 -81.501 5.820 1.00 4.72 C ATOM 1038 O SER A 65 46.761 -82.543 5.227 1.00 3.91 O ATOM 1039 CB SER A 65 48.331 -80.561 7.207 1.00 7.28 C ATOM 1040 OG SER A 65 48.660 -80.104 8.513 1.00 10.56 O ATOM 1041 H SER A 65 47.948 -82.975 7.998 1.00 0.00 H ATOM 1042 HA SER A 65 46.259 -80.621 7.744 1.00 0.00 H ATOM 1043 HB2 SER A 65 49.081 -81.265 6.883 1.00 0.00 H ATOM 1044 HB3 SER A 65 48.294 -79.734 6.512 1.00 0.00 H ATOM 1045 HG SER A 65 47.959 -79.518 8.807 1.00 0.00 H ATOM 1046 N THR A 66 45.736 -80.533 5.271 1.00 4.48 N ATOM 1047 CA THR A 66 45.206 -80.643 3.914 1.00 3.80 C ATOM 1048 C THR A 66 45.919 -79.657 2.992 1.00 4.60 C ATOM 1049 O THR A 66 45.946 -78.453 3.243 1.00 5.33 O ATOM 1050 CB THR A 66 43.703 -80.348 3.902 1.00 2.85 C ATOM 1051 OG1 THR A 66 43.031 -81.282 4.734 1.00 2.15 O ATOM 1052 CG2 THR A 66 43.165 -80.450 2.473 1.00 3.40 C ATOM 1053 H THR A 66 45.547 -79.724 5.785 1.00 0.00 H ATOM 1054 HA THR A 66 45.369 -81.646 3.535 1.00 0.00 H ATOM 1055 HB THR A 66 43.533 -79.348 4.272 1.00 0.00 H ATOM 1056 HG1 THR A 66 42.890 -80.870 5.589 1.00 0.00 H ATOM 1057 HG21 THR A 66 43.607 -81.303 1.977 1.00 0.00 H ATOM 1058 HG22 THR A 66 43.414 -79.550 1.931 1.00 0.00 H ATOM 1059 HG23 THR A 66 42.092 -80.567 2.501 1.00 0.00 H ATOM 1060 N LEU A 67 46.458 -80.191 1.900 1.00 4.17 N ATOM 1061 CA LEU A 67 47.143 -79.398 0.883 1.00 3.85 C ATOM 1062 C LEU A 67 46.198 -79.262 -0.302 1.00 3.80 C ATOM 1063 O LEU A 67 45.308 -80.088 -0.502 1.00 5.54 O ATOM 1064 CB LEU A 67 48.435 -80.123 0.447 1.00 7.18 C ATOM 1065 CG LEU A 67 49.631 -79.633 1.260 1.00 9.67 C ATOM 1066 CD1 LEU A 67 49.419 -79.919 2.747 1.00 8.12 C ATOM 1067 CD2 LEU A 67 50.899 -80.340 0.775 1.00 11.66 C ATOM 1068 H LEU A 67 46.365 -81.152 1.747 1.00 0.00 H ATOM 1069 HA LEU A 67 47.369 -78.414 1.273 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.313 -81.182 0.606 1.00 0.00 H ATOM 1071 HB3 LEU A 67 48.624 -79.940 -0.603 1.00 0.00 H ATOM 1072 HG LEU A 67 49.741 -78.581 1.107 1.00 0.00 H ATOM 1073 HD11 LEU A 67 50.260 -79.541 3.308 1.00 0.00 H ATOM 1074 HD12 LEU A 67 49.335 -80.985 2.900 1.00 0.00 H ATOM 1075 HD13 LEU A 67 48.516 -79.434 3.085 1.00 0.00 H ATOM 1076 HD21 LEU A 67 51.747 -79.986 1.342 1.00 0.00 H ATOM 1077 HD22 LEU A 67 51.051 -80.124 -0.272 1.00 0.00 H ATOM 1078 HD23 LEU A 67 50.794 -81.404 0.910 1.00 0.00 H ATOM 1079 N HIS A 68 46.408 -78.214 -1.101 1.00 2.94 N ATOM 1080 CA HIS A 68 45.595 -77.965 -2.287 1.00 4.17 C ATOM 1081 C HIS A 68 46.481 -78.084 -3.519 1.00 5.32 C ATOM 1082 O HIS A 68 47.560 -77.496 -3.571 1.00 7.70 O ATOM 1083 CB HIS A 68 44.999 -76.557 -2.231 1.00 5.57 C ATOM 1084 CG HIS A 68 44.021 -76.454 -1.098 1.00 9.95 C ATOM 1085 ND1 HIS A 68 44.403 -76.010 0.156 1.00 13.74 N ATOM 1086 CD2 HIS A 68 42.678 -76.722 -1.010 1.00 12.79 C ATOM 1087 CE1 HIS A 68 43.313 -76.021 0.939 1.00 14.75 C ATOM 1088 NE2 HIS A 68 42.232 -76.447 0.280 1.00 16.30 N ATOM 1089 H HIS A 68 47.135 -77.593 -0.897 1.00 0.00 H ATOM 1090 HA HIS A 68 44.800 -78.697 -2.343 1.00 0.00 H ATOM 1091 HB2 HIS A 68 45.795 -75.846 -2.073 1.00 0.00 H ATOM 1092 HB3 HIS A 68 44.508 -76.331 -3.164 1.00 0.00 H ATOM 1093 HD1 HIS A 68 45.305 -75.737 0.424 1.00 0.00 H ATOM 1094 HD2 HIS A 68 42.062 -77.091 -1.817 1.00 0.00 H ATOM 1095 HE1 HIS A 68 43.311 -75.715 1.972 1.00 0.00 H ATOM 1096 N LEU A 69 46.026 -78.842 -4.513 1.00 5.29 N ATOM 1097 CA LEU A 69 46.794 -79.025 -5.746 1.00 3.97 C ATOM 1098 C LEU A 69 46.149 -78.230 -6.872 1.00 5.07 C ATOM 1099 O LEU A 69 44.937 -78.297 -7.076 1.00 4.34 O ATOM 1100 CB LEU A 69 46.832 -80.514 -6.128 1.00 6.08 C ATOM 1101 CG LEU A 69 47.480 -80.730 -7.500 1.00 7.37 C ATOM 1102 CD1 LEU A 69 48.902 -80.169 -7.513 1.00 6.87 C ATOM 1103 CD2 LEU A 69 47.527 -82.232 -7.792 1.00 9.96 C ATOM 1104 H LEU A 69 45.161 -79.287 -4.419 1.00 0.00 H ATOM 1105 HA LEU A 69 47.803 -78.666 -5.607 1.00 0.00 H ATOM 1106 HB2 LEU A 69 47.380 -81.055 -5.375 1.00 0.00 H ATOM 1107 HB3 LEU A 69 45.821 -80.896 -6.157 1.00 0.00 H ATOM 1108 HG LEU A 69 46.893 -80.242 -8.255 1.00 0.00 H ATOM 1109 HD11 LEU A 69 48.868 -79.095 -7.598 1.00 0.00 H ATOM 1110 HD12 LEU A 69 49.436 -80.573 -8.355 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.408 -80.446 -6.604 1.00 0.00 H ATOM 1112 HD21 LEU A 69 48.222 -82.708 -7.117 1.00 0.00 H ATOM 1113 HD22 LEU A 69 47.848 -82.391 -8.811 1.00 0.00 H ATOM 1114 HD23 LEU A 69 46.543 -82.656 -7.654 1.00 0.00 H ATOM 1115 N VAL A 70 46.978 -77.485 -7.626 1.00 4.29 N ATOM 1116 CA VAL A 70 46.545 -76.677 -8.762 1.00 6.26 C ATOM 1117 C VAL A 70 47.274 -77.184 -9.998 1.00 9.22 C ATOM 1118 O VAL A 70 48.490 -77.364 -10.000 1.00 9.36 O ATOM 1119 CB VAL A 70 46.874 -75.208 -8.477 1.00 8.69 C ATOM 1120 CG1 VAL A 70 47.044 -74.404 -9.772 1.00 9.76 C ATOM 1121 CG2 VAL A 70 45.767 -74.579 -7.642 1.00 8.54 C ATOM 1122 H VAL A 70 47.927 -77.485 -7.422 1.00 0.00 H ATOM 1123 HA VAL A 70 45.491 -76.806 -8.910 1.00 0.00 H ATOM 1124 HB VAL A 70 47.770 -75.187 -7.901 1.00 0.00 H ATOM 1125 HG11 VAL A 70 47.062 -73.348 -9.542 1.00 0.00 H ATOM 1126 HG12 VAL A 70 46.219 -74.612 -10.436 1.00 0.00 H ATOM 1127 HG13 VAL A 70 47.970 -74.682 -10.252 1.00 0.00 H ATOM 1128 HG21 VAL A 70 46.129 -73.650 -7.227 1.00 0.00 H ATOM 1129 HG22 VAL A 70 45.500 -75.251 -6.842 1.00 0.00 H ATOM 1130 HG23 VAL A 70 44.907 -74.389 -8.263 1.00 0.00 H ATOM 1131 N LEU A 71 46.495 -77.429 -11.032 1.00 12.71 N ATOM 1132 CA LEU A 71 47.012 -77.944 -12.301 1.00 16.06 C ATOM 1133 C LEU A 71 47.153 -76.823 -13.329 1.00 18.09 C ATOM 1134 O LEU A 71 46.218 -76.056 -13.557 1.00 19.26 O ATOM 1135 CB LEU A 71 46.056 -79.010 -12.847 1.00 17.10 C ATOM 1136 CG LEU A 71 45.909 -80.158 -11.835 1.00 19.37 C ATOM 1137 CD1 LEU A 71 44.921 -81.190 -12.387 1.00 17.51 C ATOM 1138 CD2 LEU A 71 47.271 -80.831 -11.584 1.00 19.57 C ATOM 1139 H LEU A 71 45.539 -77.265 -10.935 1.00 0.00 H ATOM 1140 HA LEU A 71 47.982 -78.391 -12.143 1.00 0.00 H ATOM 1141 HB2 LEU A 71 45.089 -78.564 -13.027 1.00 0.00 H ATOM 1142 HB3 LEU A 71 46.448 -79.400 -13.774 1.00 0.00 H ATOM 1143 HG LEU A 71 45.526 -79.763 -10.905 1.00 0.00 H ATOM 1144 HD11 LEU A 71 44.614 -81.855 -11.592 1.00 0.00 H ATOM 1145 HD12 LEU A 71 45.398 -81.761 -13.170 1.00 0.00 H ATOM 1146 HD13 LEU A 71 44.054 -80.684 -12.787 1.00 0.00 H ATOM 1147 HD21 LEU A 71 47.809 -80.281 -10.826 1.00 0.00 H ATOM 1148 HD22 LEU A 71 47.848 -80.843 -12.497 1.00 0.00 H ATOM 1149 HD23 LEU A 71 47.120 -81.847 -11.244 1.00 0.00 H ATOM 1150 N ARG A 72 48.328 -76.744 -13.956 1.00 21.47 N ATOM 1151 CA ARG A 72 48.595 -75.726 -14.977 1.00 25.83 C ATOM 1152 C ARG A 72 48.659 -76.392 -16.355 1.00 27.74 C ATOM 1153 O ARG A 72 49.342 -77.401 -16.527 1.00 30.65 O ATOM 1154 CB ARG A 72 49.923 -75.027 -14.670 1.00 28.49 C ATOM 1155 CG ARG A 72 50.172 -73.921 -15.696 1.00 31.79 C ATOM 1156 CD ARG A 72 51.496 -73.227 -15.387 1.00 34.05 C ATOM 1157 NE ARG A 72 51.743 -72.166 -16.362 1.00 35.08 N ATOM 1158 CZ ARG A 72 52.412 -71.063 -16.036 1.00 34.67 C ATOM 1159 NH1 ARG A 72 53.283 -71.092 -15.065 1.00 34.97 N ATOM 1160 NH2 ARG A 72 52.194 -69.952 -16.686 1.00 35.02 N ATOM 1161 H ARG A 72 49.030 -77.392 -13.735 1.00 0.00 H ATOM 1162 HA ARG A 72 47.804 -74.989 -14.973 1.00 0.00 H ATOM 1163 HB2 ARG A 72 49.882 -74.597 -13.680 1.00 0.00 H ATOM 1164 HB3 ARG A 72 50.727 -75.746 -14.718 1.00 0.00 H ATOM 1165 HG2 ARG A 72 50.215 -74.347 -16.684 1.00 0.00 H ATOM 1166 HG3 ARG A 72 49.370 -73.199 -15.649 1.00 0.00 H ATOM 1167 HD2 ARG A 72 51.450 -72.804 -14.394 1.00 0.00 H ATOM 1168 HD3 ARG A 72 52.296 -73.952 -15.429 1.00 0.00 H ATOM 1169 HE ARG A 72 51.410 -72.270 -17.278 1.00 0.00 H ATOM 1170 HH11 ARG A 72 53.449 -71.943 -14.567 1.00 0.00 H ATOM 1171 HH12 ARG A 72 53.784 -70.263 -14.819 1.00 0.00 H ATOM 1172 HH21 ARG A 72 51.525 -69.930 -17.429 1.00 0.00 H ATOM 1173 HH22 ARG A 72 52.697 -69.123 -16.441 1.00 0.00 H ATOM 1174 N LEU A 73 47.925 -75.843 -17.330 0.45 28.93 N ATOM 1175 CA LEU A 73 47.892 -76.422 -18.683 0.45 30.76 C ATOM 1176 C LEU A 73 48.790 -75.659 -19.654 0.45 32.18 C ATOM 1177 O LEU A 73 48.494 -75.574 -20.846 0.45 32.31 O ATOM 1178 CB LEU A 73 46.456 -76.420 -19.224 0.45 30.53 C ATOM 1179 CG LEU A 73 45.600 -77.462 -18.482 0.45 30.16 C ATOM 1180 CD1 LEU A 73 45.226 -76.951 -17.083 0.45 29.57 C ATOM 1181 CD2 LEU A 73 44.321 -77.722 -19.284 0.45 29.11 C ATOM 1182 H LEU A 73 47.383 -75.050 -17.135 1.00 0.00 H ATOM 1183 HA LEU A 73 48.242 -77.441 -18.637 1.00 0.00 H ATOM 1184 HB2 LEU A 73 46.026 -75.438 -19.096 1.00 0.00 H ATOM 1185 HB3 LEU A 73 46.475 -76.664 -20.277 1.00 0.00 H ATOM 1186 HG LEU A 73 46.155 -78.384 -18.388 1.00 0.00 H ATOM 1187 HD11 LEU A 73 46.078 -77.040 -16.427 1.00 0.00 H ATOM 1188 HD12 LEU A 73 44.412 -77.542 -16.691 1.00 0.00 H ATOM 1189 HD13 LEU A 73 44.921 -75.917 -17.140 1.00 0.00 H ATOM 1190 HD21 LEU A 73 43.745 -76.811 -19.349 1.00 0.00 H ATOM 1191 HD22 LEU A 73 43.735 -78.484 -18.792 1.00 0.00 H ATOM 1192 HD23 LEU A 73 44.581 -78.055 -20.279 1.00 0.00 H ATOM 1193 N ARG A 74 49.882 -75.115 -19.146 0.45 33.82 N ATOM 1194 CA ARG A 74 50.813 -74.369 -19.990 0.45 35.33 C ATOM 1195 C ARG A 74 52.177 -74.257 -19.315 0.45 36.22 C ATOM 1196 O ARG A 74 52.291 -74.412 -18.099 0.45 36.70 O ATOM 1197 CB ARG A 74 50.245 -72.973 -20.267 0.45 36.91 C ATOM 1198 CG ARG A 74 51.255 -72.143 -21.064 0.45 38.62 C ATOM 1199 CD ARG A 74 50.587 -70.855 -21.546 0.45 39.75 C ATOM 1200 NE ARG A 74 51.585 -69.941 -22.101 0.45 41.13 N ATOM 1201 CZ ARG A 74 52.127 -68.973 -21.365 0.45 41.91 C ATOM 1202 NH1 ARG A 74 51.463 -67.872 -21.143 0.45 41.93 N ATOM 1203 NH2 ARG A 74 53.323 -69.124 -20.866 0.45 42.75 N ATOM 1204 H ARG A 74 50.071 -75.223 -18.195 1.00 0.00 H ATOM 1205 HA ARG A 74 50.930 -74.889 -20.929 1.00 0.00 H ATOM 1206 HB2 ARG A 74 49.330 -73.065 -20.834 1.00 0.00 H ATOM 1207 HB3 ARG A 74 50.037 -72.479 -19.330 1.00 0.00 H ATOM 1208 HG2 ARG A 74 52.094 -71.895 -20.431 1.00 0.00 H ATOM 1209 HG3 ARG A 74 51.599 -72.710 -21.916 1.00 0.00 H ATOM 1210 HD2 ARG A 74 49.862 -71.095 -22.309 1.00 0.00 H ATOM 1211 HD3 ARG A 74 50.082 -70.383 -20.714 1.00 0.00 H ATOM 1212 HE ARG A 74 51.861 -70.044 -23.037 1.00 0.00 H ATOM 1213 HH11 ARG A 74 50.546 -67.755 -21.524 1.00 0.00 H ATOM 1214 HH12 ARG A 74 51.871 -67.145 -20.591 1.00 0.00 H ATOM 1215 HH21 ARG A 74 53.833 -69.967 -21.035 1.00 0.00 H ATOM 1216 HH22 ARG A 74 53.729 -68.397 -20.311 1.00 0.00 H ATOM 1217 N GLY A 75 53.209 -73.981 -20.110 0.25 36.31 N ATOM 1218 CA GLY A 75 54.563 -73.842 -19.577 0.25 36.07 C ATOM 1219 C GLY A 75 55.288 -75.184 -19.575 0.25 36.16 C ATOM 1220 O GLY A 75 56.490 -75.249 -19.319 0.25 36.26 O ATOM 1221 H GLY A 75 53.057 -73.863 -21.071 1.00 0.00 H ATOM 1222 HA2 GLY A 75 55.114 -73.144 -20.191 1.00 0.00 H ATOM 1223 HA3 GLY A 75 54.518 -73.465 -18.565 1.00 0.00 H ATOM 1224 N GLY A 76 54.550 -76.252 -19.861 0.25 36.05 N ATOM 1225 CA GLY A 76 55.139 -77.587 -19.886 0.25 36.19 C ATOM 1226 C GLY A 76 56.224 -77.681 -20.954 0.25 36.20 C ATOM 1227 O GLY A 76 57.338 -78.041 -20.610 1.00 0.00 O ATOM 1228 OXT GLY A 76 55.925 -77.391 -22.102 1.00 0.00 O ATOM 1229 H GLY A 76 53.596 -76.142 -20.056 1.00 0.00 H ATOM 1230 HA2 GLY A 76 55.571 -77.803 -18.919 1.00 0.00 H ATOM 1231 HA3 GLY A 76 54.369 -78.311 -20.102 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MODEL 7 ATOM 1 N MSE A 1 53.488 -87.741 9.771 1.00 9.67 N ATOM 2 CA MSE A 1 52.191 -87.034 9.969 1.00 10.38 C ATOM 3 C MSE A 1 51.362 -87.117 8.693 1.00 9.62 C ATOM 4 O MSE A 1 51.902 -87.262 7.596 1.00 9.62 O ATOM 5 CB MSE A 1 52.458 -85.568 10.323 1.00 13.77 C ATOM 6 CG MSE A 1 53.289 -84.909 9.222 1.00 16.29 C ATOM 7 SD MSE A 1 53.806 -83.262 9.773 1.00 17.17 S ATOM 8 CE MSE A 1 53.714 -82.432 8.167 1.00 16.11 C ATOM 9 H1 MSE A 1 53.894 -87.472 8.852 1.00 0.00 H ATOM 10 H2 MSE A 1 53.329 -88.770 9.793 1.00 0.00 H ATOM 11 H3 MSE A 1 54.148 -87.476 10.529 1.00 0.00 H ATOM 12 HA MSE A 1 51.647 -87.504 10.774 1.00 0.00 H ATOM 13 HB2 MSE A 1 51.517 -85.047 10.422 1.00 0.00 H ATOM 14 HB3 MSE A 1 52.996 -85.516 11.255 1.00 0.00 H ATOM 15 HG2 MSE A 1 54.163 -85.511 9.022 1.00 0.00 H ATOM 16 HG3 MSE A 1 52.698 -84.820 8.322 1.00 0.00 H ATOM 17 HE1 MSE A 1 52.694 -82.456 7.809 1.00 0.00 H ATOM 18 HE2 MSE A 1 54.353 -82.938 7.462 1.00 0.00 H ATOM 19 HE3 MSE A 1 54.040 -81.406 8.275 1.00 0.00 H ATOM 20 N GLN A 2 50.043 -87.023 8.847 1.00 9.27 N ATOM 21 CA GLN A 2 49.129 -87.088 7.708 1.00 9.07 C ATOM 22 C GLN A 2 48.742 -85.683 7.268 1.00 8.72 C ATOM 23 O GLN A 2 48.499 -84.796 8.090 1.00 8.22 O ATOM 24 CB GLN A 2 47.864 -87.853 8.104 1.00 14.46 C ATOM 25 CG GLN A 2 48.193 -89.334 8.295 1.00 17.01 C ATOM 26 CD GLN A 2 47.002 -90.051 8.924 1.00 20.10 C ATOM 27 OE1 GLN A 2 46.068 -89.405 9.398 1.00 21.89 O ATOM 28 NE2 GLN A 2 46.977 -91.355 8.951 1.00 19.49 N ATOM 29 H GLN A 2 49.681 -86.916 9.751 1.00 0.00 H ATOM 30 HA GLN A 2 49.610 -87.611 6.893 1.00 0.00 H ATOM 31 HB2 GLN A 2 47.476 -87.450 9.029 1.00 0.00 H ATOM 32 HB3 GLN A 2 47.122 -87.748 7.327 1.00 0.00 H ATOM 33 HG2 GLN A 2 48.415 -89.779 7.336 1.00 0.00 H ATOM 34 HG3 GLN A 2 49.051 -89.431 8.943 1.00 0.00 H ATOM 35 HE21 GLN A 2 47.719 -91.868 8.569 1.00 0.00 H ATOM 36 HE22 GLN A 2 46.214 -91.822 9.352 1.00 0.00 H ATOM 37 N ILE A 3 48.660 -85.507 5.946 1.00 5.87 N ATOM 38 CA ILE A 3 48.272 -84.233 5.348 1.00 5.07 C ATOM 39 C ILE A 3 47.170 -84.486 4.316 1.00 4.01 C ATOM 40 O ILE A 3 46.929 -85.631 3.924 1.00 4.61 O ATOM 41 CB ILE A 3 49.484 -83.539 4.712 1.00 6.55 C ATOM 42 CG1 ILE A 3 50.082 -84.404 3.596 1.00 4.72 C ATOM 43 CG2 ILE A 3 50.548 -83.302 5.788 1.00 5.58 C ATOM 44 CD1 ILE A 3 51.106 -83.593 2.794 1.00 10.83 C ATOM 45 H ILE A 3 48.842 -86.261 5.351 1.00 0.00 H ATOM 46 HA ILE A 3 47.872 -83.583 6.114 1.00 0.00 H ATOM 47 HB ILE A 3 49.168 -82.586 4.315 1.00 0.00 H ATOM 48 HG12 ILE A 3 50.567 -85.266 4.030 1.00 0.00 H ATOM 49 HG13 ILE A 3 49.299 -84.730 2.934 1.00 0.00 H ATOM 50 HG21 ILE A 3 50.942 -84.251 6.123 1.00 0.00 H ATOM 51 HG22 ILE A 3 50.104 -82.782 6.625 1.00 0.00 H ATOM 52 HG23 ILE A 3 51.349 -82.704 5.378 1.00 0.00 H ATOM 53 HD11 ILE A 3 51.835 -84.263 2.364 1.00 0.00 H ATOM 54 HD12 ILE A 3 51.608 -82.886 3.442 1.00 0.00 H ATOM 55 HD13 ILE A 3 50.603 -83.061 2.004 1.00 0.00 H ATOM 56 N PHE A 4 46.508 -83.410 3.875 1.00 4.55 N ATOM 57 CA PHE A 4 45.430 -83.532 2.879 1.00 4.68 C ATOM 58 C PHE A 4 45.699 -82.649 1.664 1.00 5.30 C ATOM 59 O PHE A 4 46.133 -81.513 1.800 1.00 5.58 O ATOM 60 CB PHE A 4 44.101 -83.117 3.512 1.00 4.83 C ATOM 61 CG PHE A 4 43.761 -84.055 4.646 1.00 7.97 C ATOM 62 CD1 PHE A 4 43.106 -85.263 4.377 1.00 6.69 C ATOM 63 CD2 PHE A 4 44.095 -83.719 5.963 1.00 8.34 C ATOM 64 CE1 PHE A 4 42.785 -86.135 5.424 1.00 9.10 C ATOM 65 CE2 PHE A 4 43.774 -84.591 7.010 1.00 10.61 C ATOM 66 CZ PHE A 4 43.119 -85.799 6.740 1.00 8.90 C ATOM 67 H PHE A 4 46.760 -82.522 4.188 1.00 0.00 H ATOM 68 HA PHE A 4 45.354 -84.560 2.553 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.180 -82.109 3.890 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.319 -83.154 2.773 1.00 0.00 H ATOM 71 HD1 PHE A 4 42.848 -85.522 3.361 1.00 0.00 H ATOM 72 HD2 PHE A 4 44.600 -82.787 6.171 1.00 0.00 H ATOM 73 HE1 PHE A 4 42.280 -87.066 5.215 1.00 0.00 H ATOM 74 HE2 PHE A 4 44.031 -84.333 8.027 1.00 0.00 H ATOM 75 HZ PHE A 4 42.872 -86.471 7.548 1.00 0.00 H ATOM 76 N VAL A 5 45.398 -83.174 0.472 1.00 4.44 N ATOM 77 CA VAL A 5 45.567 -82.408 -0.771 1.00 3.87 C ATOM 78 C VAL A 5 44.225 -82.327 -1.486 1.00 4.93 C ATOM 79 O VAL A 5 43.614 -83.349 -1.790 1.00 6.84 O ATOM 80 CB VAL A 5 46.585 -83.076 -1.699 1.00 2.99 C ATOM 81 CG1 VAL A 5 46.811 -82.182 -2.926 1.00 5.28 C ATOM 82 CG2 VAL A 5 47.917 -83.257 -0.968 1.00 9.13 C ATOM 83 H VAL A 5 45.030 -84.079 0.422 1.00 0.00 H ATOM 84 HA VAL A 5 45.904 -81.405 -0.542 1.00 0.00 H ATOM 85 HB VAL A 5 46.208 -84.039 -2.017 1.00 0.00 H ATOM 86 HG11 VAL A 5 47.589 -82.606 -3.545 1.00 0.00 H ATOM 87 HG12 VAL A 5 47.106 -81.195 -2.605 1.00 0.00 H ATOM 88 HG13 VAL A 5 45.896 -82.115 -3.499 1.00 0.00 H ATOM 89 HG21 VAL A 5 47.813 -84.030 -0.221 1.00 0.00 H ATOM 90 HG22 VAL A 5 48.197 -82.326 -0.488 1.00 0.00 H ATOM 91 HG23 VAL A 5 48.679 -83.542 -1.677 1.00 0.00 H ATOM 92 N LYS A 6 43.777 -81.107 -1.780 1.00 6.04 N ATOM 93 CA LYS A 6 42.510 -80.920 -2.492 1.00 6.12 C ATOM 94 C LYS A 6 42.778 -80.658 -3.975 1.00 6.57 C ATOM 95 O LYS A 6 43.712 -79.937 -4.329 1.00 5.76 O ATOM 96 CB LYS A 6 41.716 -79.735 -1.898 1.00 7.45 C ATOM 97 CG LYS A 6 40.822 -80.207 -0.737 1.00 11.12 C ATOM 98 CD LYS A 6 39.815 -79.113 -0.371 1.00 14.54 C ATOM 99 CE LYS A 6 40.524 -77.765 -0.221 1.00 18.84 C ATOM 100 NZ LYS A 6 39.629 -76.813 0.497 1.00 20.55 N ATOM 101 H LYS A 6 44.312 -80.325 -1.536 1.00 0.00 H ATOM 102 HA LYS A 6 41.920 -81.820 -2.416 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.413 -78.998 -1.526 1.00 0.00 H ATOM 104 HB3 LYS A 6 41.104 -79.291 -2.671 1.00 0.00 H ATOM 105 HG2 LYS A 6 40.275 -81.089 -1.038 1.00 0.00 H ATOM 106 HG3 LYS A 6 41.425 -80.438 0.128 1.00 0.00 H ATOM 107 HD2 LYS A 6 39.068 -79.043 -1.146 1.00 0.00 H ATOM 108 HD3 LYS A 6 39.339 -79.370 0.563 1.00 0.00 H ATOM 109 HE2 LYS A 6 41.436 -77.897 0.340 1.00 0.00 H ATOM 110 HE3 LYS A 6 40.755 -77.372 -1.200 1.00 0.00 H ATOM 111 HZ1 LYS A 6 38.726 -76.736 -0.012 1.00 0.00 H ATOM 112 HZ2 LYS A 6 40.084 -75.878 0.542 1.00 0.00 H ATOM 113 HZ3 LYS A 6 39.453 -77.162 1.460 1.00 0.00 H ATOM 114 N THR A 7 41.942 -81.248 -4.841 1.00 7.41 N ATOM 115 CA THR A 7 42.082 -81.073 -6.286 1.00 7.48 C ATOM 116 C THR A 7 41.094 -80.032 -6.799 1.00 8.75 C ATOM 117 O THR A 7 40.191 -79.580 -6.094 1.00 8.58 O ATOM 118 CB THR A 7 41.843 -82.391 -7.024 1.00 9.61 C ATOM 119 OG1 THR A 7 40.472 -82.747 -6.943 1.00 11.78 O ATOM 120 CG2 THR A 7 42.706 -83.507 -6.429 1.00 9.17 C ATOM 121 H THR A 7 41.216 -81.803 -4.498 1.00 0.00 H ATOM 122 HA THR A 7 43.086 -80.730 -6.500 1.00 0.00 H ATOM 123 HB THR A 7 42.125 -82.271 -8.060 1.00 0.00 H ATOM 124 HG1 THR A 7 39.963 -82.076 -7.405 1.00 0.00 H ATOM 125 HG21 THR A 7 42.349 -83.748 -5.439 1.00 0.00 H ATOM 126 HG22 THR A 7 43.732 -83.177 -6.372 1.00 0.00 H ATOM 127 HG23 THR A 7 42.644 -84.383 -7.057 1.00 0.00 H ATOM 128 N LEU A 8 41.311 -79.681 -8.043 1.00 9.84 N ATOM 129 CA LEU A 8 40.470 -78.693 -8.713 1.00 14.15 C ATOM 130 C LEU A 8 39.032 -79.185 -8.833 1.00 17.37 C ATOM 131 O LEU A 8 38.111 -78.382 -8.983 1.00 17.01 O ATOM 132 CB LEU A 8 40.994 -78.415 -10.127 1.00 16.63 C ATOM 133 CG LEU A 8 42.453 -77.956 -10.083 1.00 18.88 C ATOM 134 CD1 LEU A 8 42.936 -77.690 -11.512 1.00 19.31 C ATOM 135 CD2 LEU A 8 42.584 -76.675 -9.241 1.00 18.59 C ATOM 136 H LEU A 8 42.071 -80.089 -8.544 1.00 0.00 H ATOM 137 HA LEU A 8 40.481 -77.775 -8.148 1.00 0.00 H ATOM 138 HB2 LEU A 8 40.923 -79.318 -10.716 1.00 0.00 H ATOM 139 HB3 LEU A 8 40.391 -77.644 -10.583 1.00 0.00 H ATOM 140 HG LEU A 8 43.054 -78.739 -9.649 1.00 0.00 H ATOM 141 HD11 LEU A 8 43.968 -77.371 -11.490 1.00 0.00 H ATOM 142 HD12 LEU A 8 42.329 -76.916 -11.958 1.00 0.00 H ATOM 143 HD13 LEU A 8 42.851 -78.595 -12.095 1.00 0.00 H ATOM 144 HD21 LEU A 8 42.643 -76.938 -8.195 1.00 0.00 H ATOM 145 HD22 LEU A 8 41.725 -76.041 -9.406 1.00 0.00 H ATOM 146 HD23 LEU A 8 43.482 -76.143 -9.526 1.00 0.00 H ATOM 147 N THR A 9 38.835 -80.507 -8.805 1.00 18.33 N ATOM 148 CA THR A 9 37.489 -81.068 -8.954 1.00 19.24 C ATOM 149 C THR A 9 36.783 -81.273 -7.616 1.00 19.48 C ATOM 150 O THR A 9 35.630 -81.704 -7.577 1.00 23.14 O ATOM 151 CB THR A 9 37.524 -82.366 -9.762 1.00 18.97 C ATOM 152 OG1 THR A 9 38.191 -83.368 -9.005 1.00 20.24 O ATOM 153 CG2 THR A 9 38.275 -82.136 -11.073 1.00 19.70 C ATOM 154 H THR A 9 39.600 -81.109 -8.703 1.00 0.00 H ATOM 155 HA THR A 9 36.879 -80.350 -9.486 1.00 0.00 H ATOM 156 HB THR A 9 36.517 -82.689 -9.974 1.00 0.00 H ATOM 157 HG1 THR A 9 37.877 -84.224 -9.306 1.00 0.00 H ATOM 158 HG21 THR A 9 37.766 -81.379 -11.651 1.00 0.00 H ATOM 159 HG22 THR A 9 38.307 -83.057 -11.636 1.00 0.00 H ATOM 160 HG23 THR A 9 39.282 -81.810 -10.859 1.00 0.00 H ATOM 161 N GLY A 10 37.459 -80.926 -6.521 1.00 19.43 N ATOM 162 CA GLY A 10 36.856 -81.042 -5.192 1.00 18.74 C ATOM 163 C GLY A 10 37.168 -82.364 -4.496 1.00 17.62 C ATOM 164 O GLY A 10 36.530 -82.726 -3.507 1.00 19.74 O ATOM 165 H GLY A 10 38.364 -80.560 -6.608 1.00 0.00 H ATOM 166 HA2 GLY A 10 37.228 -80.242 -4.566 1.00 0.00 H ATOM 167 HA3 GLY A 10 35.782 -80.944 -5.286 1.00 0.00 H ATOM 168 N LYS A 11 38.165 -83.073 -5.021 1.00 13.56 N ATOM 169 CA LYS A 11 38.560 -84.353 -4.428 1.00 11.91 C ATOM 170 C LYS A 11 39.624 -84.119 -3.363 1.00 10.18 C ATOM 171 O LYS A 11 40.469 -83.247 -3.533 1.00 9.10 O ATOM 172 CB LYS A 11 39.154 -85.285 -5.489 1.00 13.43 C ATOM 173 CG LYS A 11 39.345 -86.689 -4.913 1.00 16.69 C ATOM 174 CD LYS A 11 39.939 -87.596 -5.993 1.00 17.92 C ATOM 175 CE LYS A 11 40.153 -89.000 -5.427 1.00 20.81 C ATOM 176 NZ LYS A 11 41.042 -89.770 -6.343 1.00 21.93 N ATOM 177 H LYS A 11 38.664 -82.730 -5.794 1.00 0.00 H ATOM 178 HA LYS A 11 37.685 -84.826 -4.001 1.00 0.00 H ATOM 179 HB2 LYS A 11 38.496 -85.326 -6.344 1.00 0.00 H ATOM 180 HB3 LYS A 11 40.110 -84.896 -5.807 1.00 0.00 H ATOM 181 HG2 LYS A 11 40.016 -86.644 -4.067 1.00 0.00 H ATOM 182 HG3 LYS A 11 38.391 -87.083 -4.598 1.00 0.00 H ATOM 183 HD2 LYS A 11 39.260 -87.646 -6.832 1.00 0.00 H ATOM 184 HD3 LYS A 11 40.886 -87.193 -6.320 1.00 0.00 H ATOM 185 HE2 LYS A 11 40.614 -88.929 -4.453 1.00 0.00 H ATOM 186 HE3 LYS A 11 39.202 -89.504 -5.341 1.00 0.00 H ATOM 187 HZ1 LYS A 11 41.182 -89.233 -7.223 1.00 0.00 H ATOM 188 HZ2 LYS A 11 40.604 -90.688 -6.562 1.00 0.00 H ATOM 189 HZ3 LYS A 11 41.962 -89.925 -5.885 1.00 0.00 H ATOM 190 N THR A 12 39.612 -84.904 -2.280 1.00 9.63 N ATOM 191 CA THR A 12 40.631 -84.751 -1.226 1.00 9.85 C ATOM 192 C THR A 12 41.439 -86.042 -1.102 1.00 11.66 C ATOM 193 O THR A 12 40.867 -87.122 -0.953 1.00 12.33 O ATOM 194 CB THR A 12 39.968 -84.421 0.115 1.00 10.85 C ATOM 195 OG1 THR A 12 39.240 -83.206 -0.006 1.00 10.91 O ATOM 196 CG2 THR A 12 41.059 -84.254 1.176 1.00 9.63 C ATOM 197 H THR A 12 38.930 -85.601 -2.194 1.00 0.00 H ATOM 198 HA THR A 12 41.303 -83.944 -1.491 1.00 0.00 H ATOM 199 HB THR A 12 39.304 -85.221 0.402 1.00 0.00 H ATOM 200 HG1 THR A 12 38.512 -83.234 0.619 1.00 0.00 H ATOM 201 HG21 THR A 12 41.500 -85.215 1.393 1.00 0.00 H ATOM 202 HG22 THR A 12 40.627 -83.844 2.077 1.00 0.00 H ATOM 203 HG23 THR A 12 41.822 -83.584 0.806 1.00 0.00 H ATOM 204 N ILE A 13 42.772 -85.925 -1.136 1.00 10.42 N ATOM 205 CA ILE A 13 43.648 -87.098 -0.997 1.00 11.84 C ATOM 206 C ILE A 13 44.408 -87.025 0.324 1.00 10.55 C ATOM 207 O ILE A 13 44.889 -85.962 0.715 1.00 11.92 O ATOM 208 CB ILE A 13 44.681 -87.187 -2.148 1.00 14.86 C ATOM 209 CG1 ILE A 13 44.101 -86.508 -3.399 1.00 14.87 C ATOM 210 CG2 ILE A 13 45.010 -88.659 -2.445 1.00 17.08 C ATOM 211 CD1 ILE A 13 44.879 -86.929 -4.653 1.00 16.46 C ATOM 212 H ILE A 13 43.173 -85.038 -1.250 1.00 0.00 H ATOM 213 HA ILE A 13 43.042 -87.996 -0.988 1.00 0.00 H ATOM 214 HB ILE A 13 45.594 -86.673 -1.868 1.00 0.00 H ATOM 215 HG12 ILE A 13 43.063 -86.782 -3.511 1.00 0.00 H ATOM 216 HG13 ILE A 13 44.180 -85.435 -3.281 1.00 0.00 H ATOM 217 HG21 ILE A 13 45.128 -89.197 -1.516 1.00 0.00 H ATOM 218 HG22 ILE A 13 45.927 -88.716 -3.013 1.00 0.00 H ATOM 219 HG23 ILE A 13 44.205 -89.099 -3.016 1.00 0.00 H ATOM 220 HD11 ILE A 13 44.576 -87.924 -4.946 1.00 0.00 H ATOM 221 HD12 ILE A 13 45.938 -86.925 -4.438 1.00 0.00 H ATOM 222 HD13 ILE A 13 44.671 -86.237 -5.455 1.00 0.00 H ATOM 223 N THR A 14 44.539 -88.171 0.996 1.00 9.39 N ATOM 224 CA THR A 14 45.273 -88.234 2.257 1.00 9.63 C ATOM 225 C THR A 14 46.660 -88.805 1.987 1.00 11.20 C ATOM 226 O THR A 14 46.796 -89.830 1.320 1.00 11.63 O ATOM 227 CB THR A 14 44.533 -89.125 3.258 1.00 10.38 C ATOM 228 OG1 THR A 14 43.239 -88.589 3.499 1.00 16.30 O ATOM 229 CG2 THR A 14 45.316 -89.183 4.570 1.00 11.66 C ATOM 230 H THR A 14 44.154 -88.992 0.643 1.00 0.00 H ATOM 231 HA THR A 14 45.373 -87.239 2.671 1.00 0.00 H ATOM 232 HB THR A 14 44.440 -90.121 2.855 1.00 0.00 H ATOM 233 HG1 THR A 14 42.609 -89.313 3.480 1.00 0.00 H ATOM 234 HG21 THR A 14 44.709 -89.649 5.332 1.00 0.00 H ATOM 235 HG22 THR A 14 45.576 -88.182 4.879 1.00 0.00 H ATOM 236 HG23 THR A 14 46.218 -89.760 4.425 1.00 0.00 H ATOM 237 N LEU A 15 47.689 -88.130 2.494 1.00 8.29 N ATOM 238 CA LEU A 15 49.075 -88.569 2.288 1.00 9.03 C ATOM 239 C LEU A 15 49.782 -88.720 3.634 1.00 8.59 C ATOM 240 O LEU A 15 49.545 -87.939 4.556 1.00 7.79 O ATOM 241 CB LEU A 15 49.819 -87.504 1.445 1.00 11.08 C ATOM 242 CG LEU A 15 49.896 -87.878 -0.054 1.00 15.79 C ATOM 243 CD1 LEU A 15 48.609 -87.507 -0.787 1.00 15.88 C ATOM 244 CD2 LEU A 15 51.080 -87.118 -0.669 1.00 15.27 C ATOM 245 H LEU A 15 47.519 -87.317 3.013 1.00 0.00 H ATOM 246 HA LEU A 15 49.084 -89.515 1.770 1.00 0.00 H ATOM 247 HB2 LEU A 15 49.300 -86.568 1.550 1.00 0.00 H ATOM 248 HB3 LEU A 15 50.832 -87.373 1.813 1.00 0.00 H ATOM 249 HG LEU A 15 50.078 -88.935 -0.165 1.00 0.00 H ATOM 250 HD11 LEU A 15 47.790 -88.084 -0.381 1.00 0.00 H ATOM 251 HD12 LEU A 15 48.717 -87.725 -1.839 1.00 0.00 H ATOM 252 HD13 LEU A 15 48.409 -86.455 -0.654 1.00 0.00 H ATOM 253 HD21 LEU A 15 51.081 -87.259 -1.740 1.00 0.00 H ATOM 254 HD22 LEU A 15 52.004 -87.494 -0.255 1.00 0.00 H ATOM 255 HD23 LEU A 15 50.987 -86.066 -0.445 1.00 0.00 H ATOM 256 N GLU A 16 50.709 -89.676 3.719 1.00 11.04 N ATOM 257 CA GLU A 16 51.509 -89.852 4.930 1.00 11.50 C ATOM 258 C GLU A 16 52.865 -89.233 4.623 1.00 10.13 C ATOM 259 O GLU A 16 53.523 -89.619 3.657 1.00 9.83 O ATOM 260 CB GLU A 16 51.645 -91.336 5.295 1.00 17.22 C ATOM 261 CG GLU A 16 52.482 -91.492 6.569 1.00 23.33 C ATOM 262 CD GLU A 16 51.704 -90.963 7.769 1.00 26.99 C ATOM 263 OE1 GLU A 16 50.493 -90.862 7.667 1.00 28.86 O ATOM 264 OE2 GLU A 16 52.332 -90.666 8.772 1.00 28.90 O ATOM 265 H GLU A 16 50.896 -90.235 2.934 1.00 0.00 H ATOM 266 HA GLU A 16 51.046 -89.305 5.743 1.00 0.00 H ATOM 267 HB2 GLU A 16 50.663 -91.756 5.457 1.00 0.00 H ATOM 268 HB3 GLU A 16 52.129 -91.861 4.484 1.00 0.00 H ATOM 269 HG2 GLU A 16 52.705 -92.538 6.723 1.00 0.00 H ATOM 270 HG3 GLU A 16 53.405 -90.942 6.470 1.00 0.00 H ATOM 271 N VAL A 17 53.270 -88.247 5.422 1.00 8.99 N ATOM 272 CA VAL A 17 54.540 -87.559 5.192 1.00 8.85 C ATOM 273 C VAL A 17 55.269 -87.269 6.496 1.00 8.04 C ATOM 274 O VAL A 17 54.701 -87.348 7.585 1.00 8.99 O ATOM 275 CB VAL A 17 54.280 -86.230 4.483 1.00 9.78 C ATOM 276 CG1 VAL A 17 53.652 -86.478 3.109 1.00 12.05 C ATOM 277 CG2 VAL A 17 53.332 -85.389 5.343 1.00 10.54 C ATOM 278 H VAL A 17 52.708 -87.977 6.177 1.00 0.00 H ATOM 279 HA VAL A 17 55.175 -88.166 4.563 1.00 0.00 H ATOM 280 HB VAL A 17 55.214 -85.702 4.359 1.00 0.00 H ATOM 281 HG11 VAL A 17 52.606 -86.722 3.227 1.00 0.00 H ATOM 282 HG12 VAL A 17 54.160 -87.297 2.624 1.00 0.00 H ATOM 283 HG13 VAL A 17 53.748 -85.589 2.505 1.00 0.00 H ATOM 284 HG21 VAL A 17 52.470 -85.982 5.614 1.00 0.00 H ATOM 285 HG22 VAL A 17 53.012 -84.522 4.785 1.00 0.00 H ATOM 286 HG23 VAL A 17 53.845 -85.072 6.239 1.00 0.00 H ATOM 287 N GLU A 18 56.531 -86.882 6.346 1.00 7.29 N ATOM 288 CA GLU A 18 57.376 -86.507 7.479 1.00 7.08 C ATOM 289 C GLU A 18 57.786 -85.043 7.281 1.00 6.45 C ATOM 290 O GLU A 18 57.879 -84.600 6.137 1.00 5.28 O ATOM 291 CB GLU A 18 58.612 -87.411 7.531 1.00 10.28 C ATOM 292 CG GLU A 18 58.171 -88.848 7.818 1.00 12.65 C ATOM 293 CD GLU A 18 57.471 -89.416 6.588 1.00 14.15 C ATOM 294 OE1 GLU A 18 57.913 -89.121 5.489 1.00 14.33 O ATOM 295 OE2 GLU A 18 56.503 -90.138 6.762 1.00 18.17 O ATOM 296 H GLU A 18 56.899 -86.812 5.436 1.00 0.00 H ATOM 297 HA GLU A 18 56.810 -86.615 8.388 1.00 0.00 H ATOM 298 HB2 GLU A 18 59.134 -87.378 6.584 1.00 0.00 H ATOM 299 HB3 GLU A 18 59.273 -87.067 8.310 1.00 0.00 H ATOM 300 HG2 GLU A 18 59.035 -89.458 8.035 1.00 0.00 H ATOM 301 HG3 GLU A 18 57.473 -88.846 8.642 1.00 0.00 H ATOM 302 N PRO A 19 58.014 -84.259 8.316 1.00 7.24 N ATOM 303 CA PRO A 19 58.385 -82.835 8.115 1.00 7.07 C ATOM 304 C PRO A 19 59.638 -82.657 7.259 1.00 6.65 C ATOM 305 O PRO A 19 59.832 -81.605 6.646 1.00 6.37 O ATOM 306 CB PRO A 19 58.587 -82.255 9.530 1.00 7.61 C ATOM 307 CG PRO A 19 57.880 -83.224 10.434 1.00 8.16 C ATOM 308 CD PRO A 19 57.955 -84.599 9.749 1.00 7.49 C ATOM 309 HA PRO A 19 57.557 -82.317 7.649 1.00 0.00 H ATOM 310 HB2 PRO A 19 59.643 -82.211 9.777 1.00 0.00 H ATOM 311 HB3 PRO A 19 58.141 -81.274 9.612 1.00 0.00 H ATOM 312 HG2 PRO A 19 58.350 -83.265 11.408 1.00 0.00 H ATOM 313 HG3 PRO A 19 56.842 -82.939 10.537 1.00 0.00 H ATOM 314 HD2 PRO A 19 58.853 -85.136 10.028 1.00 0.00 H ATOM 315 HD3 PRO A 19 57.070 -85.170 9.961 1.00 0.00 H ATOM 316 N SER A 20 60.492 -83.679 7.238 1.00 6.80 N ATOM 317 CA SER A 20 61.735 -83.617 6.473 1.00 6.28 C ATOM 318 C SER A 20 61.529 -84.014 5.015 1.00 8.45 C ATOM 319 O SER A 20 62.470 -83.959 4.223 1.00 7.26 O ATOM 320 CB SER A 20 62.785 -84.528 7.103 1.00 8.57 C ATOM 321 OG SER A 20 62.226 -85.818 7.314 1.00 11.13 O ATOM 322 H SER A 20 60.290 -84.485 7.759 1.00 0.00 H ATOM 323 HA SER A 20 62.108 -82.603 6.500 1.00 0.00 H ATOM 324 HB2 SER A 20 63.632 -84.612 6.441 1.00 0.00 H ATOM 325 HB3 SER A 20 63.109 -84.102 8.042 1.00 0.00 H ATOM 326 HG SER A 20 61.646 -86.015 6.575 1.00 0.00 H ATOM 327 N ASP A 21 60.307 -84.385 4.639 1.00 7.50 N ATOM 328 CA ASP A 21 60.047 -84.745 3.251 1.00 7.70 C ATOM 329 C ASP A 21 60.114 -83.479 2.416 1.00 7.08 C ATOM 330 O ASP A 21 59.661 -82.402 2.829 1.00 8.11 O ATOM 331 CB ASP A 21 58.660 -85.386 3.118 1.00 11.00 C ATOM 332 CG ASP A 21 58.694 -86.836 3.595 1.00 15.32 C ATOM 333 OD1 ASP A 21 59.775 -87.397 3.664 1.00 18.03 O ATOM 334 OD2 ASP A 21 57.634 -87.366 3.885 1.00 14.36 O ATOM 335 H ASP A 21 59.563 -84.380 5.276 1.00 0.00 H ATOM 336 HA ASP A 21 60.799 -85.443 2.917 1.00 0.00 H ATOM 337 HB2 ASP A 21 57.954 -84.833 3.721 1.00 0.00 H ATOM 338 HB3 ASP A 21 58.347 -85.355 2.084 1.00 0.00 H ATOM 339 N THR A 22 60.658 -83.642 1.209 1.00 5.37 N ATOM 340 CA THR A 22 60.763 -82.544 0.268 1.00 6.01 C ATOM 341 C THR A 22 59.477 -82.425 -0.536 1.00 8.01 C ATOM 342 O THR A 22 58.730 -83.387 -0.682 1.00 8.11 O ATOM 343 CB THR A 22 61.919 -82.755 -0.704 1.00 8.92 C ATOM 344 OG1 THR A 22 61.700 -83.940 -1.455 1.00 10.22 O ATOM 345 CG2 THR A 22 63.254 -82.854 0.038 1.00 9.65 C ATOM 346 H THR A 22 60.975 -84.530 0.942 1.00 0.00 H ATOM 347 HA THR A 22 60.929 -81.632 0.800 1.00 0.00 H ATOM 348 HB THR A 22 61.958 -81.908 -1.372 1.00 0.00 H ATOM 349 HG1 THR A 22 61.782 -83.721 -2.386 1.00 0.00 H ATOM 350 HG21 THR A 22 63.559 -81.870 0.363 1.00 0.00 H ATOM 351 HG22 THR A 22 64.004 -83.263 -0.623 1.00 0.00 H ATOM 352 HG23 THR A 22 63.141 -83.498 0.897 1.00 0.00 H ATOM 353 N ILE A 23 59.251 -81.243 -1.077 1.00 8.32 N ATOM 354 CA ILE A 23 58.076 -80.996 -1.905 1.00 9.92 C ATOM 355 C ILE A 23 58.115 -81.916 -3.128 1.00 10.01 C ATOM 356 O ILE A 23 57.091 -82.468 -3.524 1.00 8.71 O ATOM 357 CB ILE A 23 58.055 -79.520 -2.304 1.00 10.78 C ATOM 358 CG1 ILE A 23 57.869 -78.635 -1.060 1.00 11.38 C ATOM 359 CG2 ILE A 23 56.948 -79.255 -3.326 1.00 10.90 C ATOM 360 CD1 ILE A 23 56.566 -78.960 -0.326 1.00 12.30 C ATOM 361 H ILE A 23 59.898 -80.515 -0.924 1.00 0.00 H ATOM 362 HA ILE A 23 57.187 -81.231 -1.346 1.00 0.00 H ATOM 363 HB ILE A 23 58.998 -79.283 -2.750 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.701 -78.803 -0.401 1.00 0.00 H ATOM 365 HG13 ILE A 23 57.860 -77.596 -1.349 1.00 0.00 H ATOM 366 HG21 ILE A 23 56.020 -79.678 -2.970 1.00 0.00 H ATOM 367 HG22 ILE A 23 57.212 -79.710 -4.269 1.00 0.00 H ATOM 368 HG23 ILE A 23 56.829 -78.190 -3.461 1.00 0.00 H ATOM 369 HD11 ILE A 23 56.243 -78.090 0.227 1.00 0.00 H ATOM 370 HD12 ILE A 23 56.741 -79.772 0.357 1.00 0.00 H ATOM 371 HD13 ILE A 23 55.800 -79.241 -1.033 1.00 0.00 H ATOM 372 N GLU A 24 59.305 -82.103 -3.706 1.00 9.54 N ATOM 373 CA GLU A 24 59.448 -82.993 -4.862 1.00 11.81 C ATOM 374 C GLU A 24 59.013 -84.400 -4.460 1.00 11.14 C ATOM 375 O GLU A 24 58.381 -85.107 -5.240 1.00 10.62 O ATOM 376 CB GLU A 24 60.901 -83.017 -5.345 1.00 19.24 C ATOM 377 CG GLU A 24 61.021 -83.897 -6.593 1.00 27.76 C ATOM 378 CD GLU A 24 62.467 -83.922 -7.076 1.00 32.92 C ATOM 379 OE1 GLU A 24 63.254 -83.142 -6.565 1.00 34.80 O ATOM 380 OE2 GLU A 24 62.767 -84.719 -7.949 1.00 36.51 O ATOM 381 H GLU A 24 60.096 -81.655 -3.340 1.00 0.00 H ATOM 382 HA GLU A 24 58.802 -82.637 -5.649 1.00 0.00 H ATOM 383 HB2 GLU A 24 61.217 -82.013 -5.580 1.00 0.00 H ATOM 384 HB3 GLU A 24 61.531 -83.418 -4.565 1.00 0.00 H ATOM 385 HG2 GLU A 24 60.707 -84.903 -6.357 1.00 0.00 H ATOM 386 HG3 GLU A 24 60.391 -83.499 -7.375 1.00 0.00 H ATOM 387 N ASN A 25 59.354 -84.797 -3.238 1.00 9.43 N ATOM 388 CA ASN A 25 58.971 -86.127 -2.769 1.00 10.96 C ATOM 389 C ASN A 25 57.453 -86.208 -2.653 1.00 9.68 C ATOM 390 O ASN A 25 56.850 -87.218 -3.006 1.00 9.33 O ATOM 391 CB ASN A 25 59.612 -86.439 -1.423 1.00 16.78 C ATOM 392 CG ASN A 25 61.110 -86.633 -1.605 1.00 22.31 C ATOM 393 OD1 ASN A 25 61.566 -86.998 -2.689 1.00 25.66 O ATOM 394 ND2 ASN A 25 61.902 -86.406 -0.605 1.00 24.70 N ATOM 395 H ASN A 25 59.863 -84.190 -2.651 1.00 0.00 H ATOM 396 HA ASN A 25 59.304 -86.853 -3.490 1.00 0.00 H ATOM 397 HB2 ASN A 25 59.426 -85.620 -0.746 1.00 0.00 H ATOM 398 HB3 ASN A 25 59.177 -87.347 -1.032 1.00 0.00 H ATOM 399 HD21 ASN A 25 61.527 -86.116 0.246 1.00 0.00 H ATOM 400 HD22 ASN A 25 62.869 -86.529 -0.703 1.00 0.00 H ATOM 401 N VAL A 26 56.840 -85.129 -2.169 1.00 6.52 N ATOM 402 CA VAL A 26 55.387 -85.089 -2.031 1.00 5.53 C ATOM 403 C VAL A 26 54.736 -85.211 -3.408 1.00 4.42 C ATOM 404 O VAL A 26 53.775 -85.965 -3.576 1.00 3.40 O ATOM 405 CB VAL A 26 54.938 -83.802 -1.338 1.00 3.86 C ATOM 406 CG1 VAL A 26 53.412 -83.687 -1.388 1.00 7.25 C ATOM 407 CG2 VAL A 26 55.410 -83.807 0.116 1.00 8.12 C ATOM 408 H VAL A 26 57.375 -84.347 -1.912 1.00 0.00 H ATOM 409 HA VAL A 26 55.052 -85.950 -1.475 1.00 0.00 H ATOM 410 HB VAL A 26 55.372 -82.955 -1.851 1.00 0.00 H ATOM 411 HG11 VAL A 26 52.970 -84.627 -1.094 1.00 0.00 H ATOM 412 HG12 VAL A 26 53.102 -83.443 -2.393 1.00 0.00 H ATOM 413 HG13 VAL A 26 53.087 -82.909 -0.712 1.00 0.00 H ATOM 414 HG21 VAL A 26 54.914 -83.018 0.658 1.00 0.00 H ATOM 415 HG22 VAL A 26 56.478 -83.651 0.148 1.00 0.00 H ATOM 416 HG23 VAL A 26 55.172 -84.759 0.568 1.00 0.00 H ATOM 417 N LYS A 27 55.264 -84.487 -4.406 1.00 2.64 N ATOM 418 CA LYS A 27 54.719 -84.556 -5.756 1.00 4.14 C ATOM 419 C LYS A 27 54.817 -85.990 -6.269 1.00 5.58 C ATOM 420 O LYS A 27 53.913 -86.484 -6.939 1.00 4.11 O ATOM 421 CB LYS A 27 55.519 -83.678 -6.720 1.00 3.97 C ATOM 422 CG LYS A 27 55.379 -82.174 -6.401 1.00 7.45 C ATOM 423 CD LYS A 27 55.377 -81.383 -7.727 1.00 9.02 C ATOM 424 CE LYS A 27 55.727 -79.910 -7.463 1.00 12.90 C ATOM 425 NZ LYS A 27 54.705 -79.312 -6.558 1.00 15.47 N ATOM 426 H LYS A 27 56.031 -83.907 -4.235 1.00 0.00 H ATOM 427 HA LYS A 27 53.688 -84.241 -5.751 1.00 0.00 H ATOM 428 HB2 LYS A 27 56.562 -83.959 -6.672 1.00 0.00 H ATOM 429 HB3 LYS A 27 55.154 -83.873 -7.720 1.00 0.00 H ATOM 430 HG2 LYS A 27 54.453 -81.956 -5.894 1.00 0.00 H ATOM 431 HG3 LYS A 27 56.233 -81.812 -5.841 1.00 0.00 H ATOM 432 HD2 LYS A 27 56.107 -81.806 -8.403 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.401 -81.441 -8.174 1.00 0.00 H ATOM 434 HE2 LYS A 27 56.702 -79.845 -6.999 1.00 0.00 H ATOM 435 HE3 LYS A 27 55.739 -79.371 -8.398 1.00 0.00 H ATOM 436 HZ1 LYS A 27 54.134 -78.623 -7.086 1.00 0.00 H ATOM 437 HZ2 LYS A 27 55.182 -78.835 -5.765 1.00 0.00 H ATOM 438 HZ3 LYS A 27 54.086 -80.062 -6.190 1.00 0.00 H ATOM 439 N ALA A 28 55.936 -86.641 -5.959 1.00 6.61 N ATOM 440 CA ALA A 28 56.158 -88.011 -6.407 1.00 7.74 C ATOM 441 C ALA A 28 55.110 -88.942 -5.810 1.00 9.17 C ATOM 442 O ALA A 28 54.627 -89.854 -6.480 1.00 11.45 O ATOM 443 CB ALA A 28 57.567 -88.480 -6.038 1.00 7.68 C ATOM 444 H ALA A 28 56.628 -86.190 -5.433 1.00 0.00 H ATOM 445 HA ALA A 28 56.060 -88.034 -7.483 1.00 0.00 H ATOM 446 HB1 ALA A 28 58.290 -87.761 -6.393 1.00 0.00 H ATOM 447 HB2 ALA A 28 57.758 -89.439 -6.495 1.00 0.00 H ATOM 448 HB3 ALA A 28 57.646 -88.570 -4.964 1.00 0.00 H ATOM 449 N LYS A 29 54.748 -88.699 -4.558 1.00 8.96 N ATOM 450 CA LYS A 29 53.737 -89.520 -3.905 1.00 7.90 C ATOM 451 C LYS A 29 52.393 -89.341 -4.611 1.00 6.92 C ATOM 452 O LYS A 29 51.667 -90.305 -4.829 1.00 6.87 O ATOM 453 CB LYS A 29 53.574 -89.120 -2.437 1.00 10.28 C ATOM 454 CG LYS A 29 54.806 -89.520 -1.622 1.00 14.94 C ATOM 455 CD LYS A 29 54.577 -89.093 -0.171 1.00 19.69 C ATOM 456 CE LYS A 29 55.790 -89.441 0.693 1.00 22.63 C ATOM 457 NZ LYS A 29 57.033 -89.018 -0.013 1.00 24.98 N ATOM 458 H LYS A 29 55.152 -87.946 -4.075 1.00 0.00 H ATOM 459 HA LYS A 29 54.028 -90.556 -3.972 1.00 0.00 H ATOM 460 HB2 LYS A 29 53.436 -88.051 -2.372 1.00 0.00 H ATOM 461 HB3 LYS A 29 52.704 -89.615 -2.031 1.00 0.00 H ATOM 462 HG2 LYS A 29 54.944 -90.591 -1.672 1.00 0.00 H ATOM 463 HG3 LYS A 29 55.679 -89.020 -2.012 1.00 0.00 H ATOM 464 HD2 LYS A 29 54.410 -88.027 -0.137 1.00 0.00 H ATOM 465 HD3 LYS A 29 53.707 -89.602 0.216 1.00 0.00 H ATOM 466 HE2 LYS A 29 55.705 -88.891 1.618 1.00 0.00 H ATOM 467 HE3 LYS A 29 55.814 -90.510 0.856 1.00 0.00 H ATOM 468 HZ1 LYS A 29 57.856 -89.195 0.597 1.00 0.00 H ATOM 469 HZ2 LYS A 29 56.976 -88.002 -0.233 1.00 0.00 H ATOM 470 HZ3 LYS A 29 57.133 -89.560 -0.894 1.00 0.00 H ATOM 471 N ILE A 30 52.092 -88.096 -5.009 1.00 4.57 N ATOM 472 CA ILE A 30 50.855 -87.794 -5.734 1.00 5.58 C ATOM 473 C ILE A 30 50.864 -88.499 -7.095 1.00 7.26 C ATOM 474 O ILE A 30 49.841 -89.021 -7.529 1.00 9.46 O ATOM 475 CB ILE A 30 50.697 -86.281 -5.905 1.00 5.36 C ATOM 476 CG1 ILE A 30 50.396 -85.675 -4.526 1.00 2.94 C ATOM 477 CG2 ILE A 30 49.541 -85.987 -6.874 1.00 2.78 C ATOM 478 CD1 ILE A 30 50.293 -84.151 -4.620 1.00 2.00 C ATOM 479 H ILE A 30 52.726 -87.371 -4.827 1.00 0.00 H ATOM 480 HA ILE A 30 49.999 -88.169 -5.183 1.00 0.00 H ATOM 481 HB ILE A 30 51.616 -85.864 -6.290 1.00 0.00 H ATOM 482 HG12 ILE A 30 49.462 -86.072 -4.157 1.00 0.00 H ATOM 483 HG13 ILE A 30 51.194 -85.936 -3.846 1.00 0.00 H ATOM 484 HG21 ILE A 30 48.685 -86.585 -6.601 1.00 0.00 H ATOM 485 HG22 ILE A 30 49.845 -86.235 -7.880 1.00 0.00 H ATOM 486 HG23 ILE A 30 49.278 -84.942 -6.829 1.00 0.00 H ATOM 487 HD11 ILE A 30 49.303 -83.882 -4.961 1.00 0.00 H ATOM 488 HD12 ILE A 30 51.029 -83.779 -5.318 1.00 0.00 H ATOM 489 HD13 ILE A 30 50.467 -83.718 -3.647 1.00 0.00 H ATOM 490 N GLN A 31 52.015 -88.518 -7.763 1.00 7.06 N ATOM 491 CA GLN A 31 52.122 -89.175 -9.067 1.00 8.67 C ATOM 492 C GLN A 31 51.773 -90.651 -8.922 1.00 10.90 C ATOM 493 O GLN A 31 51.059 -91.225 -9.745 1.00 9.63 O ATOM 494 CB GLN A 31 53.560 -89.044 -9.582 1.00 9.12 C ATOM 495 CG GLN A 31 53.710 -89.782 -10.917 1.00 10.76 C ATOM 496 CD GLN A 31 55.105 -89.545 -11.488 1.00 13.78 C ATOM 497 OE1 GLN A 31 56.060 -89.355 -10.735 1.00 14.48 O ATOM 498 NE2 GLN A 31 55.280 -89.548 -12.781 1.00 14.76 N ATOM 499 H GLN A 31 52.808 -88.089 -7.380 1.00 0.00 H ATOM 500 HA GLN A 31 51.441 -88.705 -9.760 1.00 0.00 H ATOM 501 HB2 GLN A 31 53.795 -87.999 -9.723 1.00 0.00 H ATOM 502 HB3 GLN A 31 54.237 -89.470 -8.858 1.00 0.00 H ATOM 503 HG2 GLN A 31 53.566 -90.841 -10.761 1.00 0.00 H ATOM 504 HG3 GLN A 31 52.974 -89.419 -11.619 1.00 0.00 H ATOM 505 HE21 GLN A 31 54.519 -89.702 -13.379 1.00 0.00 H ATOM 506 HE22 GLN A 31 56.173 -89.395 -13.155 1.00 0.00 H ATOM 507 N ASP A 32 52.309 -91.252 -7.880 1.00 10.93 N ATOM 508 CA ASP A 32 52.080 -92.669 -7.640 1.00 14.01 C ATOM 509 C ASP A 32 50.596 -92.960 -7.413 1.00 14.04 C ATOM 510 O ASP A 32 50.083 -93.987 -7.859 1.00 13.39 O ATOM 511 CB ASP A 32 52.880 -93.125 -6.418 1.00 18.01 C ATOM 512 CG ASP A 32 52.655 -94.613 -6.172 1.00 24.33 C ATOM 513 OD1 ASP A 32 53.135 -95.405 -6.966 1.00 26.29 O ATOM 514 OD2 ASP A 32 52.005 -94.939 -5.192 1.00 25.17 O ATOM 515 H ASP A 32 52.894 -90.736 -7.280 1.00 0.00 H ATOM 516 HA ASP A 32 52.417 -93.227 -8.500 1.00 0.00 H ATOM 517 HB2 ASP A 32 53.932 -92.946 -6.591 1.00 0.00 H ATOM 518 HB3 ASP A 32 52.560 -92.567 -5.551 1.00 0.00 H ATOM 519 N LYS A 33 49.922 -92.077 -6.678 1.00 14.22 N ATOM 520 CA LYS A 33 48.509 -92.276 -6.350 1.00 14.00 C ATOM 521 C LYS A 33 47.544 -91.869 -7.475 1.00 12.37 C ATOM 522 O LYS A 33 46.531 -92.538 -7.679 1.00 12.17 O ATOM 523 CB LYS A 33 48.139 -91.475 -5.093 1.00 18.62 C ATOM 524 CG LYS A 33 49.096 -91.804 -3.916 1.00 24.00 C ATOM 525 CD LYS A 33 48.292 -92.074 -2.637 1.00 27.61 C ATOM 526 CE LYS A 33 49.223 -92.025 -1.423 1.00 27.64 C ATOM 527 NZ LYS A 33 48.480 -92.462 -0.207 1.00 30.06 N ATOM 528 H LYS A 33 50.394 -91.300 -6.312 1.00 0.00 H ATOM 529 HA LYS A 33 48.347 -93.325 -6.163 1.00 0.00 H ATOM 530 HB2 LYS A 33 48.202 -90.425 -5.345 1.00 0.00 H ATOM 531 HB3 LYS A 33 47.123 -91.705 -4.815 1.00 0.00 H ATOM 532 HG2 LYS A 33 49.690 -92.676 -4.151 1.00 0.00 H ATOM 533 HG3 LYS A 33 49.750 -90.965 -3.743 1.00 0.00 H ATOM 534 HD2 LYS A 33 47.521 -91.324 -2.532 1.00 0.00 H ATOM 535 HD3 LYS A 33 47.836 -93.051 -2.700 1.00 0.00 H ATOM 536 HE2 LYS A 33 50.064 -92.682 -1.587 1.00 0.00 H ATOM 537 HE3 LYS A 33 49.578 -91.014 -1.284 1.00 0.00 H ATOM 538 HZ1 LYS A 33 47.521 -92.060 -0.223 1.00 0.00 H ATOM 539 HZ2 LYS A 33 48.982 -92.131 0.642 1.00 0.00 H ATOM 540 HZ3 LYS A 33 48.418 -93.499 -0.192 1.00 0.00 H ATOM 541 N GLU A 34 47.791 -90.734 -8.136 1.00 10.11 N ATOM 542 CA GLU A 34 46.846 -90.223 -9.152 1.00 10.07 C ATOM 543 C GLU A 34 47.330 -90.285 -10.608 1.00 9.32 C ATOM 544 O GLU A 34 46.537 -90.114 -11.534 1.00 11.61 O ATOM 545 CB GLU A 34 46.499 -88.777 -8.766 1.00 14.77 C ATOM 546 CG GLU A 34 45.692 -88.795 -7.459 1.00 18.75 C ATOM 547 CD GLU A 34 44.298 -89.370 -7.701 1.00 22.28 C ATOM 548 OE1 GLU A 34 43.872 -89.379 -8.844 1.00 21.95 O ATOM 549 OE2 GLU A 34 43.679 -89.797 -6.739 1.00 25.19 O ATOM 550 H GLU A 34 48.572 -90.193 -7.883 1.00 0.00 H ATOM 551 HA GLU A 34 45.931 -90.794 -9.100 1.00 0.00 H ATOM 552 HB2 GLU A 34 47.416 -88.224 -8.612 1.00 0.00 H ATOM 553 HB3 GLU A 34 45.931 -88.324 -9.562 1.00 0.00 H ATOM 554 HG2 GLU A 34 46.229 -89.441 -6.781 1.00 0.00 H ATOM 555 HG3 GLU A 34 45.613 -87.794 -7.059 1.00 0.00 H ATOM 556 N GLY A 35 48.611 -90.566 -10.809 1.00 7.22 N ATOM 557 CA GLY A 35 49.149 -90.687 -12.168 1.00 6.29 C ATOM 558 C GLY A 35 49.462 -89.334 -12.814 1.00 6.93 C ATOM 559 O GLY A 35 49.736 -89.253 -14.011 1.00 7.41 O ATOM 560 H GLY A 35 49.210 -90.719 -10.045 1.00 0.00 H ATOM 561 HA2 GLY A 35 50.056 -91.270 -12.122 1.00 0.00 H ATOM 562 HA3 GLY A 35 48.429 -91.198 -12.792 1.00 0.00 H ATOM 563 N ILE A 36 49.416 -88.282 -12.010 1.00 5.86 N ATOM 564 CA ILE A 36 49.696 -86.931 -12.506 1.00 6.07 C ATOM 565 C ILE A 36 51.215 -86.697 -12.512 1.00 6.36 C ATOM 566 O ILE A 36 51.875 -86.973 -11.510 1.00 6.18 O ATOM 567 CB ILE A 36 49.027 -85.902 -11.583 1.00 7.47 C ATOM 568 CG1 ILE A 36 47.532 -86.243 -11.386 1.00 8.52 C ATOM 569 CG2 ILE A 36 49.145 -84.507 -12.207 1.00 7.36 C ATOM 570 CD1 ILE A 36 47.032 -85.624 -10.076 1.00 9.49 C ATOM 571 H ILE A 36 49.180 -88.409 -11.064 1.00 0.00 H ATOM 572 HA ILE A 36 49.298 -86.828 -13.502 1.00 0.00 H ATOM 573 HB ILE A 36 49.530 -85.910 -10.625 1.00 0.00 H ATOM 574 HG12 ILE A 36 46.955 -85.851 -12.211 1.00 0.00 H ATOM 575 HG13 ILE A 36 47.401 -87.313 -11.339 1.00 0.00 H ATOM 576 HG21 ILE A 36 48.864 -83.763 -11.479 1.00 0.00 H ATOM 577 HG22 ILE A 36 48.488 -84.439 -13.061 1.00 0.00 H ATOM 578 HG23 ILE A 36 50.161 -84.336 -12.524 1.00 0.00 H ATOM 579 HD11 ILE A 36 47.108 -84.548 -10.135 1.00 0.00 H ATOM 580 HD12 ILE A 36 47.633 -85.982 -9.254 1.00 0.00 H ATOM 581 HD13 ILE A 36 46.001 -85.903 -9.917 1.00 0.00 H ATOM 582 N PRO A 37 51.799 -86.216 -13.595 1.00 8.65 N ATOM 583 CA PRO A 37 53.278 -85.989 -13.648 1.00 9.18 C ATOM 584 C PRO A 37 53.709 -84.739 -12.835 1.00 9.85 C ATOM 585 O PRO A 37 53.087 -83.684 -12.954 1.00 8.51 O ATOM 586 CB PRO A 37 53.553 -85.820 -15.144 1.00 11.42 C ATOM 587 CG PRO A 37 52.303 -85.199 -15.656 1.00 9.27 C ATOM 588 CD PRO A 37 51.157 -85.840 -14.871 1.00 8.33 C ATOM 589 HA PRO A 37 53.757 -86.853 -13.256 1.00 0.00 H ATOM 590 HB2 PRO A 37 54.396 -85.158 -15.304 1.00 0.00 H ATOM 591 HB3 PRO A 37 53.715 -86.773 -15.616 1.00 0.00 H ATOM 592 HG2 PRO A 37 52.342 -84.143 -15.468 1.00 0.00 H ATOM 593 HG3 PRO A 37 52.174 -85.349 -16.715 1.00 0.00 H ATOM 594 HD2 PRO A 37 50.360 -85.126 -14.711 1.00 0.00 H ATOM 595 HD3 PRO A 37 50.790 -86.719 -15.378 1.00 0.00 H ATOM 596 N PRO A 38 54.749 -84.837 -12.003 1.00 8.71 N ATOM 597 CA PRO A 38 55.233 -83.685 -11.161 1.00 9.08 C ATOM 598 C PRO A 38 55.453 -82.368 -11.923 1.00 9.28 C ATOM 599 O PRO A 38 55.322 -81.295 -11.334 1.00 6.50 O ATOM 600 CB PRO A 38 56.572 -84.176 -10.593 1.00 10.31 C ATOM 601 CG PRO A 38 56.465 -85.660 -10.565 1.00 10.81 C ATOM 602 CD PRO A 38 55.573 -86.049 -11.747 1.00 12.00 C ATOM 603 HA PRO A 38 54.524 -83.490 -10.378 1.00 0.00 H ATOM 604 HB2 PRO A 38 57.391 -83.872 -11.237 1.00 0.00 H ATOM 605 HB3 PRO A 38 56.722 -83.793 -9.596 1.00 0.00 H ATOM 606 HG2 PRO A 38 57.446 -86.110 -10.668 1.00 0.00 H ATOM 607 HG3 PRO A 38 56.004 -85.982 -9.641 1.00 0.00 H ATOM 608 HD2 PRO A 38 56.171 -86.292 -12.617 1.00 0.00 H ATOM 609 HD3 PRO A 38 54.946 -86.880 -11.466 1.00 0.00 H ATOM 610 N ASP A 39 55.817 -82.429 -13.193 1.00 11.20 N ATOM 611 CA ASP A 39 56.081 -81.203 -13.949 1.00 14.96 C ATOM 612 C ASP A 39 54.792 -80.444 -14.255 1.00 13.99 C ATOM 613 O ASP A 39 54.825 -79.259 -14.583 1.00 13.75 O ATOM 614 CB ASP A 39 56.822 -81.548 -15.243 1.00 24.16 C ATOM 615 CG ASP A 39 57.288 -80.274 -15.940 1.00 31.06 C ATOM 616 OD1 ASP A 39 57.031 -79.205 -15.413 1.00 35.55 O ATOM 617 OD2 ASP A 39 57.894 -80.387 -16.993 1.00 34.22 O ATOM 618 H ASP A 39 55.945 -83.305 -13.620 1.00 0.00 H ATOM 619 HA ASP A 39 56.718 -80.583 -13.337 1.00 0.00 H ATOM 620 HB2 ASP A 39 57.680 -82.162 -15.010 1.00 0.00 H ATOM 621 HB3 ASP A 39 56.160 -82.093 -15.900 1.00 0.00 H ATOM 622 N GLN A 40 53.655 -81.131 -14.150 1.00 11.60 N ATOM 623 CA GLN A 40 52.358 -80.506 -14.424 1.00 10.76 C ATOM 624 C GLN A 40 51.639 -80.101 -13.142 1.00 8.01 C ATOM 625 O GLN A 40 50.514 -79.602 -13.183 1.00 8.96 O ATOM 626 CB GLN A 40 51.463 -81.459 -15.210 1.00 11.14 C ATOM 627 CG GLN A 40 52.082 -81.736 -16.579 1.00 14.85 C ATOM 628 CD GLN A 40 52.027 -80.483 -17.447 1.00 16.11 C ATOM 629 OE1 GLN A 40 52.980 -79.704 -17.476 1.00 20.52 O ATOM 630 NE2 GLN A 40 50.968 -80.249 -18.171 1.00 18.16 N ATOM 631 H GLN A 40 53.685 -82.068 -13.864 1.00 0.00 H ATOM 632 HA GLN A 40 52.515 -79.621 -15.026 1.00 0.00 H ATOM 633 HB2 GLN A 40 51.351 -82.384 -14.675 1.00 0.00 H ATOM 634 HB3 GLN A 40 50.499 -81.018 -15.334 1.00 0.00 H ATOM 635 HG2 GLN A 40 53.109 -82.037 -16.451 1.00 0.00 H ATOM 636 HG3 GLN A 40 51.531 -82.528 -17.063 1.00 0.00 H ATOM 637 HE21 GLN A 40 50.214 -80.875 -18.154 1.00 0.00 H ATOM 638 HE22 GLN A 40 50.926 -79.447 -18.733 1.00 0.00 H ATOM 639 N GLN A 41 52.271 -80.365 -12.005 1.00 6.52 N ATOM 640 CA GLN A 41 51.654 -80.070 -10.708 1.00 3.87 C ATOM 641 C GLN A 41 52.252 -78.859 -9.999 1.00 4.79 C ATOM 642 O GLN A 41 53.469 -78.678 -9.946 1.00 6.34 O ATOM 643 CB GLN A 41 51.819 -81.285 -9.792 1.00 4.20 C ATOM 644 CG GLN A 41 50.903 -82.414 -10.246 1.00 3.20 C ATOM 645 CD GLN A 41 51.044 -83.595 -9.291 1.00 4.89 C ATOM 646 OE1 GLN A 41 50.609 -83.521 -8.143 1.00 5.21 O ATOM 647 NE2 GLN A 41 51.631 -84.686 -9.700 1.00 7.13 N ATOM 648 H GLN A 41 53.151 -80.798 -12.040 1.00 0.00 H ATOM 649 HA GLN A 41 50.595 -79.902 -10.844 1.00 0.00 H ATOM 650 HB2 GLN A 41 52.841 -81.623 -9.839 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.577 -81.015 -8.774 1.00 0.00 H ATOM 652 HG2 GLN A 41 49.880 -82.071 -10.247 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.194 -82.735 -11.234 1.00 0.00 H ATOM 654 HE21 GLN A 41 51.977 -84.743 -10.615 1.00 0.00 H ATOM 655 HE22 GLN A 41 51.726 -85.449 -9.092 1.00 0.00 H ATOM 656 N ARG A 42 51.358 -78.076 -9.394 1.00 5.73 N ATOM 657 CA ARG A 42 51.734 -76.909 -8.600 1.00 6.97 C ATOM 658 C ARG A 42 51.089 -77.043 -7.225 1.00 7.15 C ATOM 659 O ARG A 42 49.871 -77.170 -7.117 1.00 7.33 O ATOM 660 CB ARG A 42 51.268 -75.611 -9.264 1.00 13.23 C ATOM 661 CG ARG A 42 52.090 -75.345 -10.520 1.00 21.27 C ATOM 662 CD ARG A 42 51.613 -74.047 -11.172 1.00 26.14 C ATOM 663 NE ARG A 42 52.385 -73.777 -12.380 1.00 32.26 N ATOM 664 CZ ARG A 42 52.462 -72.552 -12.888 1.00 34.32 C ATOM 665 NH1 ARG A 42 51.582 -71.649 -12.551 1.00 35.30 N ATOM 666 NH2 ARG A 42 53.418 -72.252 -13.723 1.00 36.39 N ATOM 667 H ARG A 42 50.411 -78.315 -9.455 1.00 0.00 H ATOM 668 HA ARG A 42 52.803 -76.882 -8.484 1.00 0.00 H ATOM 669 HB2 ARG A 42 50.237 -75.709 -9.543 1.00 0.00 H ATOM 670 HB3 ARG A 42 51.383 -74.787 -8.578 1.00 0.00 H ATOM 671 HG2 ARG A 42 53.132 -75.255 -10.253 1.00 0.00 H ATOM 672 HG3 ARG A 42 51.961 -76.162 -11.212 1.00 0.00 H ATOM 673 HD2 ARG A 42 50.568 -74.138 -11.428 1.00 0.00 H ATOM 674 HD3 ARG A 42 51.739 -73.231 -10.474 1.00 0.00 H ATOM 675 HE ARG A 42 52.855 -74.513 -12.825 1.00 0.00 H ATOM 676 HH11 ARG A 42 50.849 -71.879 -11.910 1.00 0.00 H ATOM 677 HH12 ARG A 42 51.640 -70.727 -12.933 1.00 0.00 H ATOM 678 HH21 ARG A 42 54.092 -72.945 -13.980 1.00 0.00 H ATOM 679 HH22 ARG A 42 53.478 -71.330 -14.105 1.00 0.00 H ATOM 680 N LEU A 43 51.904 -77.025 -6.173 1.00 4.65 N ATOM 681 CA LEU A 43 51.395 -77.157 -4.804 1.00 3.51 C ATOM 682 C LEU A 43 51.385 -75.803 -4.119 1.00 5.56 C ATOM 683 O LEU A 43 52.368 -75.063 -4.153 1.00 4.19 O ATOM 684 CB LEU A 43 52.264 -78.158 -4.031 1.00 3.74 C ATOM 685 CG LEU A 43 52.065 -79.592 -4.544 1.00 6.32 C ATOM 686 CD1 LEU A 43 53.100 -80.496 -3.870 1.00 9.55 C ATOM 687 CD2 LEU A 43 50.652 -80.097 -4.192 1.00 6.41 C ATOM 688 H LEU A 43 52.869 -76.921 -6.320 1.00 0.00 H ATOM 689 HA LEU A 43 50.380 -77.519 -4.835 1.00 0.00 H ATOM 690 HB2 LEU A 43 53.305 -77.883 -4.125 1.00 0.00 H ATOM 691 HB3 LEU A 43 51.965 -78.095 -2.996 1.00 0.00 H ATOM 692 HG LEU A 43 52.206 -79.616 -5.615 1.00 0.00 H ATOM 693 HD11 LEU A 43 53.083 -80.331 -2.803 1.00 0.00 H ATOM 694 HD12 LEU A 43 54.083 -80.266 -4.254 1.00 0.00 H ATOM 695 HD13 LEU A 43 52.866 -81.530 -4.079 1.00 0.00 H ATOM 696 HD21 LEU A 43 50.639 -81.178 -4.205 1.00 0.00 H ATOM 697 HD22 LEU A 43 49.944 -79.729 -4.915 1.00 0.00 H ATOM 698 HD23 LEU A 43 50.372 -79.750 -3.208 1.00 0.00 H ATOM 699 N ILE A 44 50.239 -75.475 -3.526 1.00 4.58 N ATOM 700 CA ILE A 44 50.061 -74.190 -2.858 1.00 5.55 C ATOM 701 C ILE A 44 49.581 -74.366 -1.423 1.00 5.46 C ATOM 702 O ILE A 44 48.678 -75.158 -1.143 1.00 6.04 O ATOM 703 CB ILE A 44 49.055 -73.356 -3.665 1.00 6.80 C ATOM 704 CG1 ILE A 44 49.519 -73.336 -5.152 1.00 10.31 C ATOM 705 CG2 ILE A 44 48.980 -71.935 -3.082 1.00 7.39 C ATOM 706 CD1 ILE A 44 49.168 -72.016 -5.848 1.00 13.90 C ATOM 707 H ILE A 44 49.485 -76.099 -3.568 1.00 0.00 H ATOM 708 HA ILE A 44 51.001 -73.654 -2.842 1.00 0.00 H ATOM 709 HB ILE A 44 48.079 -73.817 -3.598 1.00 0.00 H ATOM 710 HG12 ILE A 44 50.591 -73.472 -5.203 1.00 0.00 H ATOM 711 HG13 ILE A 44 49.040 -74.148 -5.682 1.00 0.00 H ATOM 712 HG21 ILE A 44 48.160 -71.402 -3.541 1.00 0.00 H ATOM 713 HG22 ILE A 44 49.904 -71.414 -3.280 1.00 0.00 H ATOM 714 HG23 ILE A 44 48.817 -71.987 -2.015 1.00 0.00 H ATOM 715 HD11 ILE A 44 48.159 -71.729 -5.592 1.00 0.00 H ATOM 716 HD12 ILE A 44 49.247 -72.141 -6.918 1.00 0.00 H ATOM 717 HD13 ILE A 44 49.856 -71.249 -5.523 1.00 0.00 H ATOM 718 N PHE A 45 50.191 -73.594 -0.524 1.00 6.75 N ATOM 719 CA PHE A 45 49.831 -73.624 0.892 1.00 4.70 C ATOM 720 C PHE A 45 49.795 -72.203 1.441 1.00 6.34 C ATOM 721 O PHE A 45 50.745 -71.437 1.277 1.00 5.45 O ATOM 722 CB PHE A 45 50.836 -74.466 1.682 1.00 5.51 C ATOM 723 CG PHE A 45 50.514 -74.388 3.156 1.00 5.98 C ATOM 724 CD1 PHE A 45 49.627 -75.308 3.729 1.00 5.87 C ATOM 725 CD2 PHE A 45 51.101 -73.394 3.948 1.00 6.86 C ATOM 726 CE1 PHE A 45 49.328 -75.233 5.095 1.00 6.64 C ATOM 727 CE2 PHE A 45 50.802 -73.319 5.314 1.00 6.68 C ATOM 728 CZ PHE A 45 49.916 -74.239 5.887 1.00 6.84 C ATOM 729 H PHE A 45 50.888 -72.977 -0.825 1.00 0.00 H ATOM 730 HA PHE A 45 48.849 -74.066 0.999 1.00 0.00 H ATOM 731 HB2 PHE A 45 50.778 -75.494 1.356 1.00 0.00 H ATOM 732 HB3 PHE A 45 51.830 -74.092 1.512 1.00 0.00 H ATOM 733 HD1 PHE A 45 49.175 -76.074 3.119 1.00 0.00 H ATOM 734 HD2 PHE A 45 51.785 -72.685 3.506 1.00 0.00 H ATOM 735 HE1 PHE A 45 48.644 -75.942 5.538 1.00 0.00 H ATOM 736 HE2 PHE A 45 51.255 -72.553 5.925 1.00 0.00 H ATOM 737 HZ PHE A 45 49.684 -74.181 6.941 1.00 0.00 H ATOM 738 N ALA A 46 48.697 -71.863 2.098 1.00 6.53 N ATOM 739 CA ALA A 46 48.531 -70.540 2.685 1.00 7.15 C ATOM 740 C ALA A 46 48.844 -69.427 1.686 1.00 9.00 C ATOM 741 O ALA A 46 49.410 -68.395 2.045 1.00 11.15 O ATOM 742 CB ALA A 46 49.403 -70.422 3.937 1.00 8.99 C ATOM 743 H ALA A 46 47.982 -72.525 2.206 1.00 0.00 H ATOM 744 HA ALA A 46 47.500 -70.440 2.988 1.00 0.00 H ATOM 745 HB1 ALA A 46 49.156 -69.511 4.462 1.00 0.00 H ATOM 746 HB2 ALA A 46 50.445 -70.400 3.650 1.00 0.00 H ATOM 747 HB3 ALA A 46 49.225 -71.269 4.582 1.00 0.00 H ATOM 748 N GLY A 47 48.410 -69.627 0.440 1.00 9.35 N ATOM 749 CA GLY A 47 48.588 -68.610 -0.595 1.00 11.68 C ATOM 750 C GLY A 47 49.985 -68.579 -1.212 1.00 11.14 C ATOM 751 O GLY A 47 50.250 -67.739 -2.072 1.00 13.93 O ATOM 752 H GLY A 47 47.924 -70.449 0.225 1.00 0.00 H ATOM 753 HA2 GLY A 47 47.874 -68.776 -1.388 1.00 0.00 H ATOM 754 HA3 GLY A 47 48.386 -67.644 -0.155 1.00 0.00 H ATOM 755 N LYS A 48 50.895 -69.461 -0.776 1.00 10.47 N ATOM 756 CA LYS A 48 52.266 -69.463 -1.313 1.00 8.82 C ATOM 757 C LYS A 48 52.554 -70.728 -2.123 1.00 7.68 C ATOM 758 O LYS A 48 52.196 -71.832 -1.714 1.00 6.47 O ATOM 759 CB LYS A 48 53.287 -69.390 -0.166 1.00 9.74 C ATOM 760 CG LYS A 48 52.921 -68.267 0.816 1.00 14.14 C ATOM 761 CD LYS A 48 53.649 -68.489 2.146 1.00 16.32 C ATOM 762 CE LYS A 48 55.159 -68.389 1.932 1.00 20.04 C ATOM 763 NZ LYS A 48 55.834 -68.216 3.250 1.00 23.92 N ATOM 764 H LYS A 48 50.663 -70.094 -0.070 1.00 0.00 H ATOM 765 HA LYS A 48 52.411 -68.602 -1.951 1.00 0.00 H ATOM 766 HB2 LYS A 48 53.287 -70.344 0.341 1.00 0.00 H ATOM 767 HB3 LYS A 48 54.276 -69.212 -0.563 1.00 0.00 H ATOM 768 HG2 LYS A 48 53.219 -67.316 0.399 1.00 0.00 H ATOM 769 HG3 LYS A 48 51.858 -68.264 0.993 1.00 0.00 H ATOM 770 HD2 LYS A 48 53.335 -67.738 2.856 1.00 0.00 H ATOM 771 HD3 LYS A 48 53.407 -69.469 2.528 1.00 0.00 H ATOM 772 HE2 LYS A 48 55.515 -69.292 1.460 1.00 0.00 H ATOM 773 HE3 LYS A 48 55.379 -67.541 1.301 1.00 0.00 H ATOM 774 HZ1 LYS A 48 56.833 -68.491 3.167 1.00 0.00 H ATOM 775 HZ2 LYS A 48 55.366 -68.817 3.959 1.00 0.00 H ATOM 776 HZ3 LYS A 48 55.774 -67.221 3.543 1.00 0.00 H ATOM 777 N GLN A 49 53.241 -70.561 -3.256 1.00 8.89 N ATOM 778 CA GLN A 49 53.610 -71.709 -4.082 1.00 7.18 C ATOM 779 C GLN A 49 54.818 -72.393 -3.443 1.00 8.23 C ATOM 780 O GLN A 49 55.808 -71.736 -3.121 1.00 9.70 O ATOM 781 CB GLN A 49 53.950 -71.260 -5.507 1.00 11.67 C ATOM 782 CG GLN A 49 52.674 -70.825 -6.230 1.00 15.82 C ATOM 783 CD GLN A 49 53.016 -70.306 -7.623 1.00 20.21 C ATOM 784 OE1 GLN A 49 52.548 -70.853 -8.621 1.00 23.23 O ATOM 785 NE2 GLN A 49 53.806 -69.275 -7.750 1.00 20.67 N ATOM 786 H GLN A 49 53.533 -69.662 -3.524 1.00 0.00 H ATOM 787 HA GLN A 49 52.783 -72.405 -4.110 1.00 0.00 H ATOM 788 HB2 GLN A 49 54.640 -70.432 -5.467 1.00 0.00 H ATOM 789 HB3 GLN A 49 54.400 -72.080 -6.043 1.00 0.00 H ATOM 790 HG2 GLN A 49 52.010 -71.672 -6.318 1.00 0.00 H ATOM 791 HG3 GLN A 49 52.189 -70.044 -5.665 1.00 0.00 H ATOM 792 HE21 GLN A 49 54.175 -68.839 -6.953 1.00 0.00 H ATOM 793 HE22 GLN A 49 54.028 -68.935 -8.642 1.00 0.00 H ATOM 794 N LEU A 50 54.735 -73.708 -3.254 1.00 6.51 N ATOM 795 CA LEU A 50 55.835 -74.456 -2.642 1.00 7.41 C ATOM 796 C LEU A 50 56.860 -74.894 -3.694 1.00 8.27 C ATOM 797 O LEU A 50 56.496 -75.347 -4.779 1.00 8.34 O ATOM 798 CB LEU A 50 55.284 -75.688 -1.920 1.00 7.13 C ATOM 799 CG LEU A 50 54.158 -75.275 -0.967 1.00 7.53 C ATOM 800 CD1 LEU A 50 53.564 -76.526 -0.312 1.00 8.14 C ATOM 801 CD2 LEU A 50 54.706 -74.332 0.115 1.00 9.11 C ATOM 802 H LEU A 50 53.920 -74.183 -3.520 1.00 0.00 H ATOM 803 HA LEU A 50 56.331 -73.831 -1.914 1.00 0.00 H ATOM 804 HB2 LEU A 50 54.905 -76.400 -2.640 1.00 0.00 H ATOM 805 HB3 LEU A 50 56.080 -76.147 -1.361 1.00 0.00 H ATOM 806 HG LEU A 50 53.392 -74.770 -1.538 1.00 0.00 H ATOM 807 HD11 LEU A 50 53.414 -77.290 -1.061 1.00 0.00 H ATOM 808 HD12 LEU A 50 52.617 -76.279 0.143 1.00 0.00 H ATOM 809 HD13 LEU A 50 54.242 -76.892 0.445 1.00 0.00 H ATOM 810 HD21 LEU A 50 54.056 -74.347 0.976 1.00 0.00 H ATOM 811 HD22 LEU A 50 54.757 -73.327 -0.274 1.00 0.00 H ATOM 812 HD23 LEU A 50 55.691 -74.654 0.408 1.00 0.00 H ATOM 813 N GLU A 51 58.149 -74.736 -3.364 1.00 9.43 N ATOM 814 CA GLU A 51 59.226 -75.100 -4.300 1.00 11.90 C ATOM 815 C GLU A 51 59.707 -76.540 -4.099 1.00 11.49 C ATOM 816 O GLU A 51 59.639 -77.083 -2.999 1.00 9.88 O ATOM 817 CB GLU A 51 60.403 -74.133 -4.156 1.00 16.56 C ATOM 818 CG GLU A 51 60.001 -72.760 -4.701 1.00 26.06 C ATOM 819 CD GLU A 51 61.163 -71.781 -4.565 1.00 29.86 C ATOM 820 OE1 GLU A 51 62.121 -72.119 -3.889 1.00 32.13 O ATOM 821 OE2 GLU A 51 61.079 -70.709 -5.141 1.00 33.44 O ATOM 822 H GLU A 51 58.380 -74.350 -2.494 1.00 0.00 H ATOM 823 HA GLU A 51 58.836 -75.026 -5.305 1.00 0.00 H ATOM 824 HB2 GLU A 51 60.675 -74.053 -3.114 1.00 0.00 H ATOM 825 HB3 GLU A 51 61.243 -74.503 -4.724 1.00 0.00 H ATOM 826 HG2 GLU A 51 59.743 -72.868 -5.744 1.00 0.00 H ATOM 827 HG3 GLU A 51 59.144 -72.379 -4.165 1.00 0.00 H ATOM 828 N ASP A 52 60.168 -77.149 -5.202 1.00 12.71 N ATOM 829 CA ASP A 52 60.633 -78.542 -5.186 1.00 16.56 C ATOM 830 C ASP A 52 61.917 -78.750 -4.367 1.00 15.83 C ATOM 831 O ASP A 52 62.219 -79.878 -3.978 1.00 17.21 O ATOM 832 CB ASP A 52 60.853 -79.025 -6.623 1.00 21.05 C ATOM 833 CG ASP A 52 59.516 -79.179 -7.336 1.00 25.12 C ATOM 834 OD1 ASP A 52 59.069 -78.215 -7.936 1.00 25.82 O ATOM 835 OD2 ASP A 52 58.960 -80.261 -7.269 1.00 28.37 O ATOM 836 H ASP A 52 60.178 -76.668 -6.048 1.00 0.00 H ATOM 837 HA ASP A 52 59.877 -79.153 -4.740 1.00 0.00 H ATOM 838 HB2 ASP A 52 61.463 -78.318 -7.158 1.00 0.00 H ATOM 839 HB3 ASP A 52 61.343 -79.979 -6.602 1.00 0.00 H ATOM 840 N GLY A 53 62.682 -77.690 -4.119 1.00 15.00 N ATOM 841 CA GLY A 53 63.937 -77.820 -3.357 1.00 11.77 C ATOM 842 C GLY A 53 63.766 -77.537 -1.855 1.00 11.10 C ATOM 843 O GLY A 53 64.747 -77.559 -1.112 1.00 11.25 O ATOM 844 H GLY A 53 62.413 -76.811 -4.458 1.00 0.00 H ATOM 845 HA2 GLY A 53 64.321 -78.825 -3.472 1.00 0.00 H ATOM 846 HA3 GLY A 53 64.654 -77.125 -3.766 1.00 0.00 H ATOM 847 N ARG A 54 62.541 -77.280 -1.409 1.00 8.53 N ATOM 848 CA ARG A 54 62.294 -77.004 0.024 1.00 9.05 C ATOM 849 C ARG A 54 61.506 -78.148 0.688 1.00 8.96 C ATOM 850 O ARG A 54 60.956 -79.010 0.001 1.00 11.60 O ATOM 851 CB ARG A 54 61.499 -75.709 0.151 1.00 7.97 C ATOM 852 CG ARG A 54 62.263 -74.499 -0.418 1.00 9.62 C ATOM 853 CD ARG A 54 63.647 -74.346 0.227 1.00 12.20 C ATOM 854 NE ARG A 54 64.190 -73.024 -0.072 1.00 18.23 N ATOM 855 CZ ARG A 54 64.862 -72.791 -1.196 1.00 22.08 C ATOM 856 NH1 ARG A 54 65.586 -73.735 -1.732 1.00 25.50 N ATOM 857 NH2 ARG A 54 64.797 -71.618 -1.765 1.00 23.38 N ATOM 858 H ARG A 54 61.784 -77.282 -2.037 1.00 0.00 H ATOM 859 HA ARG A 54 63.232 -76.901 0.543 1.00 0.00 H ATOM 860 HB2 ARG A 54 60.584 -75.824 -0.404 1.00 0.00 H ATOM 861 HB3 ARG A 54 61.267 -75.530 1.191 1.00 0.00 H ATOM 862 HG2 ARG A 54 62.351 -74.575 -1.492 1.00 0.00 H ATOM 863 HG3 ARG A 54 61.686 -73.611 -0.208 1.00 0.00 H ATOM 864 HD2 ARG A 54 63.554 -74.456 1.296 1.00 0.00 H ATOM 865 HD3 ARG A 54 64.318 -75.100 -0.156 1.00 0.00 H ATOM 866 HE ARG A 54 64.057 -72.294 0.569 1.00 0.00 H ATOM 867 HH11 ARG A 54 65.637 -74.634 -1.298 1.00 0.00 H ATOM 868 HH12 ARG A 54 66.090 -73.560 -2.578 1.00 0.00 H ATOM 869 HH21 ARG A 54 64.242 -70.894 -1.355 1.00 0.00 H ATOM 870 HH22 ARG A 54 65.302 -71.443 -2.610 1.00 0.00 H ATOM 871 N THR A 55 61.466 -78.156 2.040 1.00 9.05 N ATOM 872 CA THR A 55 60.742 -79.201 2.795 1.00 9.03 C ATOM 873 C THR A 55 59.452 -78.671 3.430 1.00 8.15 C ATOM 874 O THR A 55 59.226 -77.466 3.518 1.00 5.91 O ATOM 875 CB THR A 55 61.593 -79.759 3.940 1.00 11.15 C ATOM 876 OG1 THR A 55 61.838 -78.735 4.895 1.00 11.95 O ATOM 877 CG2 THR A 55 62.923 -80.280 3.394 1.00 11.71 C ATOM 878 H THR A 55 61.927 -77.446 2.528 1.00 0.00 H ATOM 879 HA THR A 55 60.491 -80.006 2.134 1.00 0.00 H ATOM 880 HB THR A 55 61.060 -80.574 4.404 1.00 0.00 H ATOM 881 HG1 THR A 55 61.093 -78.710 5.500 1.00 0.00 H ATOM 882 HG21 THR A 55 62.736 -80.939 2.560 1.00 0.00 H ATOM 883 HG22 THR A 55 63.442 -80.824 4.173 1.00 0.00 H ATOM 884 HG23 THR A 55 63.531 -79.449 3.069 1.00 0.00 H ATOM 885 N LEU A 56 58.625 -79.616 3.897 1.00 6.91 N ATOM 886 CA LEU A 56 57.360 -79.276 4.565 1.00 8.29 C ATOM 887 C LEU A 56 57.606 -78.428 5.813 1.00 8.05 C ATOM 888 O LEU A 56 56.864 -77.480 6.071 1.00 10.17 O ATOM 889 CB LEU A 56 56.608 -80.545 4.997 1.00 6.60 C ATOM 890 CG LEU A 56 56.219 -81.398 3.785 1.00 7.73 C ATOM 891 CD1 LEU A 56 55.620 -82.716 4.284 1.00 9.85 C ATOM 892 CD2 LEU A 56 55.176 -80.665 2.928 1.00 8.64 C ATOM 893 H LEU A 56 58.876 -80.561 3.783 1.00 0.00 H ATOM 894 HA LEU A 56 56.732 -78.708 3.905 1.00 0.00 H ATOM 895 HB2 LEU A 56 57.243 -81.127 5.648 1.00 0.00 H ATOM 896 HB3 LEU A 56 55.714 -80.262 5.534 1.00 0.00 H ATOM 897 HG LEU A 56 57.104 -81.613 3.204 1.00 0.00 H ATOM 898 HD11 LEU A 56 54.801 -82.507 4.956 1.00 0.00 H ATOM 899 HD12 LEU A 56 56.378 -83.282 4.805 1.00 0.00 H ATOM 900 HD13 LEU A 56 55.259 -83.288 3.442 1.00 0.00 H ATOM 901 HD21 LEU A 56 55.659 -79.920 2.326 1.00 0.00 H ATOM 902 HD22 LEU A 56 54.451 -80.190 3.571 1.00 0.00 H ATOM 903 HD23 LEU A 56 54.673 -81.373 2.286 1.00 0.00 H ATOM 904 N SER A 57 58.623 -78.778 6.609 1.00 8.92 N ATOM 905 CA SER A 57 58.877 -78.019 7.833 1.00 9.00 C ATOM 906 C SER A 57 59.217 -76.561 7.535 1.00 9.44 C ATOM 907 O SER A 57 58.938 -75.676 8.345 1.00 10.91 O ATOM 908 CB SER A 57 59.991 -78.650 8.669 1.00 10.32 C ATOM 909 OG SER A 57 61.188 -78.681 7.900 1.00 13.59 O ATOM 910 H SER A 57 59.173 -79.553 6.401 1.00 0.00 H ATOM 911 HA SER A 57 57.969 -78.026 8.417 1.00 0.00 H ATOM 912 HB2 SER A 57 60.148 -78.036 9.539 1.00 0.00 H ATOM 913 HB3 SER A 57 59.698 -79.656 8.940 1.00 0.00 H ATOM 914 HG SER A 57 61.680 -79.467 8.148 1.00 0.00 H ATOM 915 N ASP A 58 59.821 -76.313 6.390 1.00 9.11 N ATOM 916 CA ASP A 58 60.192 -74.949 6.028 1.00 7.91 C ATOM 917 C ASP A 58 58.953 -74.064 5.905 1.00 9.12 C ATOM 918 O ASP A 58 59.023 -72.854 6.122 1.00 8.61 O ATOM 919 CB ASP A 58 60.962 -74.950 4.706 1.00 8.41 C ATOM 920 CG ASP A 58 62.339 -75.575 4.906 1.00 11.50 C ATOM 921 OD1 ASP A 58 62.788 -75.621 6.039 1.00 10.05 O ATOM 922 OD2 ASP A 58 62.921 -76.003 3.923 1.00 11.70 O ATOM 923 H ASP A 58 60.036 -77.057 5.782 1.00 0.00 H ATOM 924 HA ASP A 58 60.831 -74.546 6.800 1.00 0.00 H ATOM 925 HB2 ASP A 58 60.414 -75.510 3.965 1.00 0.00 H ATOM 926 HB3 ASP A 58 61.081 -73.938 4.352 1.00 0.00 H ATOM 927 N TYR A 59 57.814 -74.670 5.555 1.00 7.97 N ATOM 928 CA TYR A 59 56.559 -73.920 5.405 1.00 8.45 C ATOM 929 C TYR A 59 55.669 -74.061 6.638 1.00 10.98 C ATOM 930 O TYR A 59 54.485 -73.728 6.596 1.00 12.95 O ATOM 931 CB TYR A 59 55.779 -74.407 4.185 1.00 7.94 C ATOM 932 CG TYR A 59 56.502 -73.991 2.936 1.00 6.91 C ATOM 933 CD1 TYR A 59 56.228 -72.752 2.345 1.00 6.98 C ATOM 934 CD2 TYR A 59 57.451 -74.842 2.371 1.00 4.59 C ATOM 935 CE1 TYR A 59 56.907 -72.367 1.183 1.00 6.52 C ATOM 936 CE2 TYR A 59 58.128 -74.459 1.215 1.00 5.39 C ATOM 937 CZ TYR A 59 57.859 -73.222 0.618 1.00 6.76 C ATOM 938 OH TYR A 59 58.532 -72.846 -0.527 1.00 7.63 O ATOM 939 H TYR A 59 57.812 -75.640 5.405 1.00 0.00 H ATOM 940 HA TYR A 59 56.789 -72.871 5.284 1.00 0.00 H ATOM 941 HB2 TYR A 59 55.700 -75.484 4.209 1.00 0.00 H ATOM 942 HB3 TYR A 59 54.790 -73.972 4.193 1.00 0.00 H ATOM 943 HD1 TYR A 59 55.493 -72.094 2.784 1.00 0.00 H ATOM 944 HD2 TYR A 59 57.660 -75.798 2.829 1.00 0.00 H ATOM 945 HE1 TYR A 59 56.697 -71.412 0.726 1.00 0.00 H ATOM 946 HE2 TYR A 59 58.852 -75.119 0.783 1.00 0.00 H ATOM 947 HH TYR A 59 58.205 -73.382 -1.253 1.00 0.00 H ATOM 948 N ASN A 60 56.242 -74.557 7.735 1.00 12.38 N ATOM 949 CA ASN A 60 55.514 -74.749 8.985 1.00 13.94 C ATOM 950 C ASN A 60 54.203 -75.502 8.774 1.00 14.16 C ATOM 951 O ASN A 60 53.195 -75.195 9.411 1.00 14.26 O ATOM 952 CB ASN A 60 55.238 -73.407 9.667 1.00 19.23 C ATOM 953 CG ASN A 60 56.551 -72.702 9.985 1.00 22.65 C ATOM 954 OD1 ASN A 60 57.453 -73.302 10.570 1.00 25.45 O ATOM 955 ND2 ASN A 60 56.713 -71.453 9.640 1.00 24.09 N ATOM 956 H ASN A 60 57.183 -74.807 7.705 1.00 0.00 H ATOM 957 HA ASN A 60 56.138 -75.339 9.641 1.00 0.00 H ATOM 958 HB2 ASN A 60 54.647 -72.787 9.009 1.00 0.00 H ATOM 959 HB3 ASN A 60 54.693 -73.577 10.584 1.00 0.00 H ATOM 960 HD21 ASN A 60 55.992 -70.975 9.179 1.00 0.00 H ATOM 961 HD22 ASN A 60 57.554 -70.994 9.844 1.00 0.00 H ATOM 962 N ILE A 61 54.227 -76.510 7.905 1.00 11.08 N ATOM 963 CA ILE A 61 53.032 -77.317 7.662 1.00 11.78 C ATOM 964 C ILE A 61 52.935 -78.346 8.786 1.00 13.74 C ATOM 965 O ILE A 61 53.870 -79.112 9.021 1.00 14.60 O ATOM 966 CB ILE A 61 53.119 -77.959 6.269 1.00 11.80 C ATOM 967 CG1 ILE A 61 53.090 -76.842 5.222 1.00 11.56 C ATOM 968 CG2 ILE A 61 51.929 -78.893 6.034 1.00 13.29 C ATOM 969 CD1 ILE A 61 53.369 -77.407 3.825 1.00 11.42 C ATOM 970 H ILE A 61 55.066 -76.736 7.450 1.00 0.00 H ATOM 971 HA ILE A 61 52.161 -76.678 7.714 1.00 0.00 H ATOM 972 HB ILE A 61 54.041 -78.514 6.185 1.00 0.00 H ATOM 973 HG12 ILE A 61 52.117 -76.374 5.229 1.00 0.00 H ATOM 974 HG13 ILE A 61 53.840 -76.106 5.466 1.00 0.00 H ATOM 975 HG21 ILE A 61 51.874 -79.626 6.824 1.00 0.00 H ATOM 976 HG22 ILE A 61 52.049 -79.397 5.086 1.00 0.00 H ATOM 977 HG23 ILE A 61 51.023 -78.311 6.017 1.00 0.00 H ATOM 978 HD11 ILE A 61 52.737 -78.264 3.647 1.00 0.00 H ATOM 979 HD12 ILE A 61 54.405 -77.704 3.758 1.00 0.00 H ATOM 980 HD13 ILE A 61 53.164 -76.649 3.084 1.00 0.00 H ATOM 981 N GLN A 62 51.812 -78.319 9.517 1.00 13.97 N ATOM 982 CA GLN A 62 51.602 -79.206 10.670 1.00 15.52 C ATOM 983 C GLN A 62 50.600 -80.319 10.364 1.00 13.94 C ATOM 984 O GLN A 62 49.931 -80.311 9.330 1.00 12.15 O ATOM 985 CB GLN A 62 51.092 -78.363 11.839 1.00 19.53 C ATOM 986 CG GLN A 62 52.217 -77.460 12.347 1.00 26.38 C ATOM 987 CD GLN A 62 51.705 -76.572 13.476 1.00 30.61 C ATOM 988 OE1 GLN A 62 50.498 -76.370 13.609 1.00 33.23 O ATOM 989 NE2 GLN A 62 52.555 -76.026 14.301 1.00 32.71 N ATOM 990 H GLN A 62 51.122 -77.663 9.294 1.00 0.00 H ATOM 991 HA GLN A 62 52.548 -79.655 10.936 1.00 0.00 H ATOM 992 HB2 GLN A 62 50.261 -77.755 11.509 1.00 0.00 H ATOM 993 HB3 GLN A 62 50.767 -79.014 12.636 1.00 0.00 H ATOM 994 HG2 GLN A 62 53.030 -78.071 12.711 1.00 0.00 H ATOM 995 HG3 GLN A 62 52.570 -76.839 11.537 1.00 0.00 H ATOM 996 HE21 GLN A 62 53.516 -76.188 14.194 1.00 0.00 H ATOM 997 HE22 GLN A 62 52.233 -75.454 15.029 1.00 0.00 H ATOM 998 N LYS A 63 50.534 -81.288 11.277 1.00 11.73 N ATOM 999 CA LYS A 63 49.631 -82.417 11.077 1.00 11.97 C ATOM 1000 C LYS A 63 48.214 -81.949 10.752 1.00 10.41 C ATOM 1001 O LYS A 63 47.729 -80.955 11.294 1.00 9.59 O ATOM 1002 CB LYS A 63 49.578 -83.343 12.294 1.00 13.73 C ATOM 1003 CG LYS A 63 49.142 -82.526 13.516 1.00 16.98 C ATOM 1004 CD LYS A 63 49.315 -83.343 14.805 1.00 20.19 C ATOM 1005 CE LYS A 63 48.172 -84.350 14.953 1.00 23.42 C ATOM 1006 NZ LYS A 63 48.342 -85.104 16.227 1.00 25.97 N ATOM 1007 H LYS A 63 51.117 -81.254 12.061 1.00 0.00 H ATOM 1008 HA LYS A 63 49.999 -82.997 10.243 1.00 0.00 H ATOM 1009 HB2 LYS A 63 48.866 -84.133 12.109 1.00 0.00 H ATOM 1010 HB3 LYS A 63 50.554 -83.768 12.476 1.00 0.00 H ATOM 1011 HG2 LYS A 63 49.745 -81.632 13.578 1.00 0.00 H ATOM 1012 HG3 LYS A 63 48.104 -82.248 13.407 1.00 0.00 H ATOM 1013 HD2 LYS A 63 50.258 -83.869 14.772 1.00 0.00 H ATOM 1014 HD3 LYS A 63 49.307 -82.665 15.645 1.00 0.00 H ATOM 1015 HE2 LYS A 63 47.228 -83.826 14.967 1.00 0.00 H ATOM 1016 HE3 LYS A 63 48.187 -85.041 14.124 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 47.421 -85.197 16.701 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 49.003 -84.592 16.846 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 48.720 -86.051 16.022 1.00 0.00 H ATOM 1020 N GLU A 64 47.576 -82.675 9.838 1.00 10.04 N ATOM 1021 CA GLU A 64 46.221 -82.366 9.379 1.00 10.94 C ATOM 1022 C GLU A 64 46.149 -81.060 8.600 1.00 9.74 C ATOM 1023 O GLU A 64 45.071 -80.486 8.453 1.00 9.42 O ATOM 1024 CB GLU A 64 45.173 -82.320 10.495 1.00 18.31 C ATOM 1025 CG GLU A 64 45.024 -83.709 11.116 1.00 24.16 C ATOM 1026 CD GLU A 64 43.816 -83.724 12.048 1.00 29.00 C ATOM 1027 OE1 GLU A 64 43.290 -82.657 12.319 1.00 31.72 O ATOM 1028 OE2 GLU A 64 43.433 -84.801 12.474 1.00 32.61 O ATOM 1029 H GLU A 64 48.041 -83.442 9.441 1.00 0.00 H ATOM 1030 HA GLU A 64 45.921 -83.113 8.661 1.00 0.00 H ATOM 1031 HB2 GLU A 64 45.484 -81.611 11.246 1.00 0.00 H ATOM 1032 HB3 GLU A 64 44.220 -82.009 10.092 1.00 0.00 H ATOM 1033 HG2 GLU A 64 44.880 -84.429 10.325 1.00 0.00 H ATOM 1034 HG3 GLU A 64 45.907 -83.954 11.690 1.00 0.00 H ATOM 1035 N SER A 65 47.265 -80.627 8.036 1.00 6.85 N ATOM 1036 CA SER A 65 47.276 -79.438 7.200 1.00 6.90 C ATOM 1037 C SER A 65 46.709 -79.816 5.840 1.00 4.72 C ATOM 1038 O SER A 65 46.880 -80.946 5.383 1.00 3.91 O ATOM 1039 CB SER A 65 48.698 -78.907 7.049 1.00 7.28 C ATOM 1040 OG SER A 65 49.120 -78.322 8.274 1.00 10.56 O ATOM 1041 H SER A 65 48.088 -81.143 8.165 1.00 0.00 H ATOM 1042 HA SER A 65 46.650 -78.669 7.632 1.00 0.00 H ATOM 1043 HB2 SER A 65 49.357 -79.724 6.805 1.00 0.00 H ATOM 1044 HB3 SER A 65 48.721 -78.177 6.251 1.00 0.00 H ATOM 1045 HG SER A 65 49.958 -78.720 8.519 1.00 0.00 H ATOM 1046 N THR A 66 46.041 -78.864 5.183 1.00 4.48 N ATOM 1047 CA THR A 66 45.459 -79.101 3.863 1.00 3.80 C ATOM 1048 C THR A 66 46.211 -78.278 2.821 1.00 4.60 C ATOM 1049 O THR A 66 46.289 -77.053 2.917 1.00 5.33 O ATOM 1050 CB THR A 66 43.981 -78.695 3.852 1.00 2.85 C ATOM 1051 OG1 THR A 66 43.274 -79.464 4.816 1.00 2.15 O ATOM 1052 CG2 THR A 66 43.386 -78.949 2.464 1.00 3.40 C ATOM 1053 H THR A 66 45.943 -77.980 5.589 1.00 0.00 H ATOM 1054 HA THR A 66 45.537 -80.152 3.604 1.00 0.00 H ATOM 1055 HB THR A 66 43.895 -77.646 4.089 1.00 0.00 H ATOM 1056 HG1 THR A 66 42.504 -78.961 5.089 1.00 0.00 H ATOM 1057 HG21 THR A 66 43.812 -78.252 1.758 1.00 0.00 H ATOM 1058 HG22 THR A 66 42.314 -78.816 2.500 1.00 0.00 H ATOM 1059 HG23 THR A 66 43.613 -79.959 2.155 1.00 0.00 H ATOM 1060 N LEU A 67 46.718 -78.962 1.799 1.00 4.17 N ATOM 1061 CA LEU A 67 47.418 -78.304 0.700 1.00 3.85 C ATOM 1062 C LEU A 67 46.482 -78.284 -0.489 1.00 3.80 C ATOM 1063 O LEU A 67 45.543 -79.078 -0.575 1.00 5.54 O ATOM 1064 CB LEU A 67 48.682 -79.067 0.302 1.00 7.18 C ATOM 1065 CG LEU A 67 49.594 -79.293 1.524 1.00 9.67 C ATOM 1066 CD1 LEU A 67 49.219 -80.585 2.262 1.00 8.12 C ATOM 1067 CD2 LEU A 67 51.055 -79.381 1.065 1.00 11.66 C ATOM 1068 H LEU A 67 46.581 -79.929 1.759 1.00 0.00 H ATOM 1069 HA LEU A 67 47.676 -77.291 0.975 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.401 -80.016 -0.131 1.00 0.00 H ATOM 1071 HB3 LEU A 67 49.212 -78.488 -0.441 1.00 0.00 H ATOM 1072 HG LEU A 67 49.502 -78.480 2.223 1.00 0.00 H ATOM 1073 HD11 LEU A 67 50.013 -80.852 2.944 1.00 0.00 H ATOM 1074 HD12 LEU A 67 49.074 -81.384 1.552 1.00 0.00 H ATOM 1075 HD13 LEU A 67 48.309 -80.429 2.819 1.00 0.00 H ATOM 1076 HD21 LEU A 67 51.133 -80.073 0.240 1.00 0.00 H ATOM 1077 HD22 LEU A 67 51.669 -79.723 1.884 1.00 0.00 H ATOM 1078 HD23 LEU A 67 51.388 -78.402 0.748 1.00 0.00 H ATOM 1079 N HIS A 68 46.756 -77.373 -1.420 1.00 2.94 N ATOM 1080 CA HIS A 68 45.956 -77.242 -2.628 1.00 4.17 C ATOM 1081 C HIS A 68 46.796 -77.630 -3.836 1.00 5.32 C ATOM 1082 O HIS A 68 47.934 -77.181 -3.980 1.00 7.70 O ATOM 1083 CB HIS A 68 45.496 -75.791 -2.785 1.00 5.57 C ATOM 1084 CG HIS A 68 44.552 -75.428 -1.676 1.00 9.95 C ATOM 1085 ND1 HIS A 68 44.997 -74.858 -0.495 1.00 13.74 N ATOM 1086 CD2 HIS A 68 43.190 -75.539 -1.550 1.00 12.79 C ATOM 1087 CE1 HIS A 68 43.924 -74.646 0.283 1.00 14.75 C ATOM 1088 NE2 HIS A 68 42.794 -75.044 -0.311 1.00 16.30 N ATOM 1089 H HIS A 68 47.520 -76.777 -1.299 1.00 0.00 H ATOM 1090 HA HIS A 68 45.092 -77.890 -2.569 1.00 0.00 H ATOM 1091 HB2 HIS A 68 46.359 -75.143 -2.739 1.00 0.00 H ATOM 1092 HB3 HIS A 68 45.012 -75.661 -3.740 1.00 0.00 H ATOM 1093 HD1 HIS A 68 45.927 -74.648 -0.269 1.00 0.00 H ATOM 1094 HD2 HIS A 68 42.527 -75.949 -2.297 1.00 0.00 H ATOM 1095 HE1 HIS A 68 43.969 -74.201 1.264 1.00 0.00 H ATOM 1096 N LEU A 69 46.236 -78.465 -4.706 1.00 5.29 N ATOM 1097 CA LEU A 69 46.939 -78.913 -5.907 1.00 3.97 C ATOM 1098 C LEU A 69 46.346 -78.203 -7.112 1.00 5.07 C ATOM 1099 O LEU A 69 45.128 -78.162 -7.283 1.00 4.34 O ATOM 1100 CB LEU A 69 46.776 -80.436 -6.088 1.00 6.08 C ATOM 1101 CG LEU A 69 47.467 -80.949 -7.364 1.00 7.37 C ATOM 1102 CD1 LEU A 69 48.985 -80.961 -7.188 1.00 6.87 C ATOM 1103 CD2 LEU A 69 46.992 -82.376 -7.648 1.00 9.96 C ATOM 1104 H LEU A 69 45.329 -78.790 -4.539 1.00 0.00 H ATOM 1105 HA LEU A 69 47.988 -78.664 -5.839 1.00 0.00 H ATOM 1106 HB2 LEU A 69 47.200 -80.938 -5.231 1.00 0.00 H ATOM 1107 HB3 LEU A 69 45.722 -80.670 -6.142 1.00 0.00 H ATOM 1108 HG LEU A 69 47.211 -80.321 -8.195 1.00 0.00 H ATOM 1109 HD11 LEU A 69 49.236 -81.462 -6.265 1.00 0.00 H ATOM 1110 HD12 LEU A 69 49.361 -79.951 -7.169 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.432 -81.492 -8.013 1.00 0.00 H ATOM 1112 HD21 LEU A 69 45.943 -82.362 -7.903 1.00 0.00 H ATOM 1113 HD22 LEU A 69 47.142 -82.987 -6.770 1.00 0.00 H ATOM 1114 HD23 LEU A 69 47.557 -82.786 -8.472 1.00 0.00 H ATOM 1115 N VAL A 70 47.220 -77.661 -7.968 1.00 4.29 N ATOM 1116 CA VAL A 70 46.835 -76.968 -9.188 1.00 6.26 C ATOM 1117 C VAL A 70 47.471 -77.720 -10.347 1.00 9.22 C ATOM 1118 O VAL A 70 48.622 -78.145 -10.278 1.00 9.36 O ATOM 1119 CB VAL A 70 47.340 -75.521 -9.115 1.00 8.69 C ATOM 1120 CG1 VAL A 70 47.569 -74.925 -10.512 1.00 9.76 C ATOM 1121 CG2 VAL A 70 46.338 -74.654 -8.368 1.00 8.54 C ATOM 1122 H VAL A 70 48.171 -77.740 -7.785 1.00 0.00 H ATOM 1123 HA VAL A 70 45.765 -76.993 -9.299 1.00 0.00 H ATOM 1124 HB VAL A 70 48.248 -75.526 -8.557 1.00 0.00 H ATOM 1125 HG11 VAL A 70 47.736 -73.861 -10.426 1.00 0.00 H ATOM 1126 HG12 VAL A 70 46.699 -75.104 -11.126 1.00 0.00 H ATOM 1127 HG13 VAL A 70 48.431 -75.388 -10.969 1.00 0.00 H ATOM 1128 HG21 VAL A 70 46.787 -73.691 -8.175 1.00 0.00 H ATOM 1129 HG22 VAL A 70 46.085 -75.128 -7.433 1.00 0.00 H ATOM 1130 HG23 VAL A 70 45.451 -74.528 -8.967 1.00 0.00 H ATOM 1131 N LEU A 71 46.698 -77.887 -11.400 1.00 12.71 N ATOM 1132 CA LEU A 71 47.155 -78.601 -12.591 1.00 16.06 C ATOM 1133 C LEU A 71 47.487 -77.611 -13.697 1.00 18.09 C ATOM 1134 O LEU A 71 46.757 -76.644 -13.916 1.00 19.26 O ATOM 1135 CB LEU A 71 46.059 -79.556 -13.074 1.00 17.10 C ATOM 1136 CG LEU A 71 45.639 -80.491 -11.932 1.00 19.37 C ATOM 1137 CD1 LEU A 71 44.541 -81.436 -12.431 1.00 17.51 C ATOM 1138 CD2 LEU A 71 46.848 -81.314 -11.453 1.00 19.57 C ATOM 1139 H LEU A 71 45.793 -77.522 -11.375 1.00 0.00 H ATOM 1140 HA LEU A 71 48.042 -79.174 -12.360 1.00 0.00 H ATOM 1141 HB2 LEU A 71 45.203 -78.982 -13.401 1.00 0.00 H ATOM 1142 HB3 LEU A 71 46.432 -80.144 -13.898 1.00 0.00 H ATOM 1143 HG LEU A 71 45.256 -79.902 -11.111 1.00 0.00 H ATOM 1144 HD11 LEU A 71 44.151 -82.005 -11.600 1.00 0.00 H ATOM 1145 HD12 LEU A 71 44.954 -82.111 -13.166 1.00 0.00 H ATOM 1146 HD13 LEU A 71 43.745 -80.859 -12.878 1.00 0.00 H ATOM 1147 HD21 LEU A 71 47.429 -80.727 -10.758 1.00 0.00 H ATOM 1148 HD22 LEU A 71 47.464 -81.584 -12.299 1.00 0.00 H ATOM 1149 HD23 LEU A 71 46.504 -82.213 -10.959 1.00 0.00 H ATOM 1150 N ARG A 72 48.596 -77.856 -14.391 1.00 21.47 N ATOM 1151 CA ARG A 72 49.031 -76.981 -15.479 1.00 25.83 C ATOM 1152 C ARG A 72 49.097 -77.769 -16.781 1.00 27.74 C ATOM 1153 O ARG A 72 49.516 -78.924 -16.793 1.00 30.65 O ATOM 1154 CB ARG A 72 50.412 -76.405 -15.159 1.00 28.49 C ATOM 1155 CG ARG A 72 50.860 -75.491 -16.300 1.00 31.79 C ATOM 1156 CD ARG A 72 52.116 -74.729 -15.875 1.00 34.05 C ATOM 1157 NE ARG A 72 52.656 -73.976 -17.001 1.00 35.08 N ATOM 1158 CZ ARG A 72 53.722 -73.197 -16.856 1.00 34.67 C ATOM 1159 NH1 ARG A 72 54.818 -73.681 -16.339 1.00 34.97 N ATOM 1160 NH2 ARG A 72 53.672 -71.947 -17.229 1.00 35.02 N ATOM 1161 H ARG A 72 49.136 -78.642 -14.166 1.00 0.00 H ATOM 1162 HA ARG A 72 48.332 -76.163 -15.595 1.00 0.00 H ATOM 1163 HB2 ARG A 72 50.361 -75.839 -14.240 1.00 0.00 H ATOM 1164 HB3 ARG A 72 51.121 -77.212 -15.048 1.00 0.00 H ATOM 1165 HG2 ARG A 72 51.075 -76.085 -17.176 1.00 0.00 H ATOM 1166 HG3 ARG A 72 50.074 -74.786 -16.526 1.00 0.00 H ATOM 1167 HD2 ARG A 72 51.867 -74.047 -15.077 1.00 0.00 H ATOM 1168 HD3 ARG A 72 52.857 -75.433 -15.524 1.00 0.00 H ATOM 1169 HE ARG A 72 52.225 -74.046 -17.878 1.00 0.00 H ATOM 1170 HH11 ARG A 72 54.856 -74.638 -16.052 1.00 0.00 H ATOM 1171 HH12 ARG A 72 55.620 -73.094 -16.228 1.00 0.00 H ATOM 1172 HH21 ARG A 72 52.832 -71.576 -17.624 1.00 0.00 H ATOM 1173 HH22 ARG A 72 54.475 -71.361 -17.120 1.00 0.00 H ATOM 1174 N LEU A 73 48.666 -77.142 -17.876 0.45 28.93 N ATOM 1175 CA LEU A 73 48.663 -77.791 -19.192 0.45 30.76 C ATOM 1176 C LEU A 73 49.583 -77.059 -20.162 0.45 32.18 C ATOM 1177 O LEU A 73 50.136 -76.010 -19.834 0.45 32.31 O ATOM 1178 CB LEU A 73 47.238 -77.829 -19.748 0.45 30.53 C ATOM 1179 CG LEU A 73 46.389 -78.822 -18.935 0.45 30.16 C ATOM 1180 CD1 LEU A 73 44.907 -78.582 -19.238 0.45 29.57 C ATOM 1181 CD2 LEU A 73 46.754 -80.277 -19.300 0.45 29.11 C ATOM 1182 H LEU A 73 48.334 -76.223 -17.798 1.00 0.00 H ATOM 1183 HA LEU A 73 49.021 -78.805 -19.092 1.00 0.00 H ATOM 1184 HB2 LEU A 73 46.803 -76.842 -19.673 1.00 0.00 H ATOM 1185 HB3 LEU A 73 47.261 -78.131 -20.783 1.00 0.00 H ATOM 1186 HG LEU A 73 46.570 -78.663 -17.880 1.00 0.00 H ATOM 1187 HD11 LEU A 73 44.640 -77.575 -18.952 1.00 0.00 H ATOM 1188 HD12 LEU A 73 44.307 -79.286 -18.681 1.00 0.00 H ATOM 1189 HD13 LEU A 73 44.730 -78.715 -20.295 1.00 0.00 H ATOM 1190 HD21 LEU A 73 47.621 -80.585 -18.735 1.00 0.00 H ATOM 1191 HD22 LEU A 73 46.968 -80.352 -20.355 1.00 0.00 H ATOM 1192 HD23 LEU A 73 45.926 -80.930 -19.059 1.00 0.00 H ATOM 1193 N ARG A 74 49.751 -77.638 -21.350 0.45 33.82 N ATOM 1194 CA ARG A 74 50.615 -77.055 -22.374 0.45 35.33 C ATOM 1195 C ARG A 74 52.047 -76.942 -21.856 0.45 36.22 C ATOM 1196 O ARG A 74 52.468 -75.882 -21.394 0.45 36.70 O ATOM 1197 CB ARG A 74 50.097 -75.665 -22.777 0.45 36.91 C ATOM 1198 CG ARG A 74 50.997 -75.058 -23.861 0.45 38.62 C ATOM 1199 CD ARG A 74 50.466 -73.677 -24.244 0.45 39.75 C ATOM 1200 NE ARG A 74 50.669 -72.745 -23.140 0.45 41.13 N ATOM 1201 CZ ARG A 74 50.673 -71.432 -23.337 0.45 41.91 C ATOM 1202 NH1 ARG A 74 49.559 -70.809 -23.605 0.45 42.75 N ATOM 1203 NH2 ARG A 74 51.792 -70.764 -23.260 0.45 41.93 N ATOM 1204 H ARG A 74 49.289 -78.481 -21.539 1.00 0.00 H ATOM 1205 HA ARG A 74 50.607 -77.695 -23.243 1.00 0.00 H ATOM 1206 HB2 ARG A 74 49.090 -75.755 -23.158 1.00 0.00 H ATOM 1207 HB3 ARG A 74 50.095 -75.016 -21.916 1.00 0.00 H ATOM 1208 HG2 ARG A 74 52.006 -74.960 -23.491 1.00 0.00 H ATOM 1209 HG3 ARG A 74 50.992 -75.696 -24.732 1.00 0.00 H ATOM 1210 HD2 ARG A 74 50.992 -73.318 -25.116 1.00 0.00 H ATOM 1211 HD3 ARG A 74 49.410 -73.747 -24.467 1.00 0.00 H ATOM 1212 HE ARG A 74 50.808 -73.096 -22.235 1.00 0.00 H ATOM 1213 HH11 ARG A 74 48.701 -71.320 -23.663 1.00 0.00 H ATOM 1214 HH12 ARG A 74 49.562 -69.820 -23.753 1.00 0.00 H ATOM 1215 HH21 ARG A 74 52.646 -71.242 -23.053 1.00 0.00 H ATOM 1216 HH22 ARG A 74 51.795 -69.775 -23.405 1.00 0.00 H ATOM 1217 N GLY A 75 52.791 -78.042 -21.934 0.25 36.31 N ATOM 1218 CA GLY A 75 54.175 -78.053 -21.469 0.25 36.07 C ATOM 1219 C GLY A 75 54.619 -79.465 -21.106 0.25 36.16 C ATOM 1220 O GLY A 75 53.973 -80.445 -21.478 0.25 36.26 O ATOM 1221 H GLY A 75 52.403 -78.860 -22.309 1.00 0.00 H ATOM 1222 HA2 GLY A 75 54.814 -77.668 -22.252 1.00 0.00 H ATOM 1223 HA3 GLY A 75 54.264 -77.422 -20.597 1.00 0.00 H ATOM 1224 N GLY A 76 55.728 -79.562 -20.377 0.25 36.05 N ATOM 1225 CA GLY A 76 56.252 -80.860 -19.968 0.25 36.19 C ATOM 1226 C GLY A 76 55.187 -81.678 -19.248 0.25 36.20 C ATOM 1227 O GLY A 76 54.134 -81.130 -18.970 1.00 0.00 O ATOM 1228 OXT GLY A 76 55.440 -82.843 -18.985 1.00 0.00 O ATOM 1229 H GLY A 76 56.200 -78.746 -20.110 1.00 0.00 H ATOM 1230 HA2 GLY A 76 56.582 -81.399 -20.844 1.00 0.00 H ATOM 1231 HA3 GLY A 76 57.091 -80.711 -19.305 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MODEL 8 ATOM 1 N MSE A 1 52.860 -87.633 9.893 1.00 9.67 N ATOM 2 CA MSE A 1 51.639 -86.791 10.042 1.00 10.38 C ATOM 3 C MSE A 1 50.836 -86.822 8.749 1.00 9.62 C ATOM 4 O MSE A 1 51.381 -87.059 7.671 1.00 9.62 O ATOM 5 CB MSE A 1 52.051 -85.353 10.371 1.00 13.77 C ATOM 6 CG MSE A 1 52.971 -84.809 9.279 1.00 16.29 C ATOM 7 SD MSE A 1 53.676 -83.234 9.829 1.00 17.17 S ATOM 8 CE MSE A 1 53.745 -82.427 8.211 1.00 16.11 C ATOM 9 H1 MSE A 1 53.262 -87.497 8.944 1.00 0.00 H ATOM 10 H2 MSE A 1 52.608 -88.634 10.023 1.00 0.00 H ATOM 11 H3 MSE A 1 53.563 -87.356 10.607 1.00 0.00 H ATOM 12 HA MSE A 1 51.032 -87.181 10.845 1.00 0.00 H ATOM 13 HB2 MSE A 1 51.168 -84.734 10.435 1.00 0.00 H ATOM 14 HB3 MSE A 1 52.569 -85.334 11.316 1.00 0.00 H ATOM 15 HG2 MSE A 1 53.768 -85.515 9.095 1.00 0.00 H ATOM 16 HG3 MSE A 1 52.408 -84.656 8.370 1.00 0.00 H ATOM 17 HE1 MSE A 1 52.755 -82.413 7.776 1.00 0.00 H ATOM 18 HE2 MSE A 1 54.413 -82.972 7.564 1.00 0.00 H ATOM 19 HE3 MSE A 1 54.107 -81.415 8.331 1.00 0.00 H ATOM 20 N GLN A 2 49.530 -86.590 8.866 1.00 9.27 N ATOM 21 CA GLN A 2 48.640 -86.598 7.704 1.00 9.07 C ATOM 22 C GLN A 2 48.377 -85.177 7.228 1.00 8.72 C ATOM 23 O GLN A 2 48.192 -84.258 8.029 1.00 8.22 O ATOM 24 CB GLN A 2 47.311 -87.259 8.078 1.00 14.46 C ATOM 25 CG GLN A 2 47.527 -88.758 8.292 1.00 17.01 C ATOM 26 CD GLN A 2 46.274 -89.385 8.894 1.00 20.10 C ATOM 27 OE1 GLN A 2 45.420 -88.678 9.428 1.00 21.89 O ATOM 28 NE2 GLN A 2 46.110 -90.679 8.836 1.00 19.49 N ATOM 29 H GLN A 2 49.161 -86.423 9.758 1.00 0.00 H ATOM 30 HA GLN A 2 49.099 -87.174 6.913 1.00 0.00 H ATOM 31 HB2 GLN A 2 46.933 -86.815 8.989 1.00 0.00 H ATOM 32 HB3 GLN A 2 46.598 -87.109 7.282 1.00 0.00 H ATOM 33 HG2 GLN A 2 47.742 -89.227 7.343 1.00 0.00 H ATOM 34 HG3 GLN A 2 48.360 -88.909 8.963 1.00 0.00 H ATOM 35 HE21 GLN A 2 46.789 -91.241 8.408 1.00 0.00 H ATOM 36 HE22 GLN A 2 45.306 -91.088 9.220 1.00 0.00 H ATOM 37 N ILE A 3 48.336 -85.020 5.901 1.00 5.87 N ATOM 38 CA ILE A 3 48.064 -83.728 5.275 1.00 5.07 C ATOM 39 C ILE A 3 46.965 -83.892 4.225 1.00 4.01 C ATOM 40 O ILE A 3 46.614 -85.014 3.850 1.00 4.61 O ATOM 41 CB ILE A 3 49.339 -83.136 4.659 1.00 6.55 C ATOM 42 CG1 ILE A 3 49.868 -84.007 3.512 1.00 4.72 C ATOM 43 CG2 ILE A 3 50.418 -83.031 5.742 1.00 5.58 C ATOM 44 CD1 ILE A 3 50.904 -83.203 2.724 1.00 10.83 C ATOM 45 H ILE A 3 48.467 -85.797 5.322 1.00 0.00 H ATOM 46 HA ILE A 3 47.702 -83.033 6.022 1.00 0.00 H ATOM 47 HB ILE A 3 49.117 -82.144 4.290 1.00 0.00 H ATOM 48 HG12 ILE A 3 50.330 -84.896 3.916 1.00 0.00 H ATOM 49 HG13 ILE A 3 49.062 -84.287 2.852 1.00 0.00 H ATOM 50 HG21 ILE A 3 50.606 -84.010 6.160 1.00 0.00 H ATOM 51 HG22 ILE A 3 50.080 -82.367 6.524 1.00 0.00 H ATOM 52 HG23 ILE A 3 51.328 -82.644 5.309 1.00 0.00 H ATOM 53 HD11 ILE A 3 51.656 -82.825 3.402 1.00 0.00 H ATOM 54 HD12 ILE A 3 50.415 -82.374 2.234 1.00 0.00 H ATOM 55 HD13 ILE A 3 51.369 -83.837 1.985 1.00 0.00 H ATOM 56 N PHE A 4 46.433 -82.762 3.746 1.00 4.55 N ATOM 57 CA PHE A 4 45.374 -82.787 2.725 1.00 4.68 C ATOM 58 C PHE A 4 45.774 -81.976 1.497 1.00 5.30 C ATOM 59 O PHE A 4 46.297 -80.880 1.624 1.00 5.58 O ATOM 60 CB PHE A 4 44.090 -82.188 3.297 1.00 4.83 C ATOM 61 CG PHE A 4 43.635 -82.985 4.495 1.00 7.97 C ATOM 62 CD1 PHE A 4 42.940 -84.188 4.314 1.00 6.69 C ATOM 63 CD2 PHE A 4 43.903 -82.519 5.787 1.00 8.34 C ATOM 64 CE1 PHE A 4 42.514 -84.923 5.427 1.00 9.10 C ATOM 65 CE2 PHE A 4 43.478 -83.253 6.898 1.00 10.61 C ATOM 66 CZ PHE A 4 42.783 -84.455 6.719 1.00 8.90 C ATOM 67 H PHE A 4 46.774 -81.901 4.047 1.00 0.00 H ATOM 68 HA PHE A 4 45.182 -83.807 2.428 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.276 -81.168 3.596 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.324 -82.197 2.542 1.00 0.00 H ATOM 71 HD1 PHE A 4 42.733 -84.548 3.317 1.00 0.00 H ATOM 72 HD2 PHE A 4 44.439 -81.592 5.925 1.00 0.00 H ATOM 73 HE1 PHE A 4 41.979 -85.850 5.288 1.00 0.00 H ATOM 74 HE2 PHE A 4 43.685 -82.891 7.893 1.00 0.00 H ATOM 75 HZ PHE A 4 42.454 -85.022 7.578 1.00 0.00 H ATOM 76 N VAL A 5 45.470 -82.501 0.304 1.00 4.44 N ATOM 77 CA VAL A 5 45.748 -81.781 -0.949 1.00 3.87 C ATOM 78 C VAL A 5 44.432 -81.599 -1.700 1.00 4.93 C ATOM 79 O VAL A 5 43.748 -82.575 -2.002 1.00 6.84 O ATOM 80 CB VAL A 5 46.731 -82.555 -1.839 1.00 2.99 C ATOM 81 CG1 VAL A 5 47.046 -81.716 -3.087 1.00 5.28 C ATOM 82 CG2 VAL A 5 48.037 -82.807 -1.079 1.00 9.13 C ATOM 83 H VAL A 5 45.015 -83.365 0.259 1.00 0.00 H ATOM 84 HA VAL A 5 46.170 -80.809 -0.727 1.00 0.00 H ATOM 85 HB VAL A 5 46.289 -83.495 -2.135 1.00 0.00 H ATOM 86 HG11 VAL A 5 47.431 -80.753 -2.787 1.00 0.00 H ATOM 87 HG12 VAL A 5 46.145 -81.577 -3.668 1.00 0.00 H ATOM 88 HG13 VAL A 5 47.783 -82.227 -3.689 1.00 0.00 H ATOM 89 HG21 VAL A 5 48.574 -81.874 -0.964 1.00 0.00 H ATOM 90 HG22 VAL A 5 48.646 -83.506 -1.632 1.00 0.00 H ATOM 91 HG23 VAL A 5 47.814 -83.215 -0.104 1.00 0.00 H ATOM 92 N LYS A 6 44.086 -80.354 -2.025 1.00 6.04 N ATOM 93 CA LYS A 6 42.850 -80.081 -2.772 1.00 6.12 C ATOM 94 C LYS A 6 43.155 -79.860 -4.252 1.00 6.57 C ATOM 95 O LYS A 6 44.169 -79.254 -4.605 1.00 5.76 O ATOM 96 CB LYS A 6 42.118 -78.851 -2.199 1.00 7.45 C ATOM 97 CG LYS A 6 41.147 -79.291 -1.094 1.00 11.12 C ATOM 98 CD LYS A 6 40.427 -78.071 -0.534 1.00 14.54 C ATOM 99 CE LYS A 6 39.447 -78.506 0.558 1.00 18.84 C ATOM 100 NZ LYS A 6 38.884 -77.300 1.229 1.00 20.55 N ATOM 101 H LYS A 6 44.676 -79.611 -1.782 1.00 0.00 H ATOM 102 HA LYS A 6 42.198 -80.940 -2.693 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.845 -78.169 -1.782 1.00 0.00 H ATOM 104 HB3 LYS A 6 41.570 -78.356 -2.990 1.00 0.00 H ATOM 105 HG2 LYS A 6 40.422 -79.976 -1.508 1.00 0.00 H ATOM 106 HG3 LYS A 6 41.693 -79.779 -0.300 1.00 0.00 H ATOM 107 HD2 LYS A 6 41.152 -77.390 -0.118 1.00 0.00 H ATOM 108 HD3 LYS A 6 39.886 -77.585 -1.329 1.00 0.00 H ATOM 109 HE2 LYS A 6 38.645 -79.078 0.115 1.00 0.00 H ATOM 110 HE3 LYS A 6 39.965 -79.114 1.285 1.00 0.00 H ATOM 111 HZ1 LYS A 6 39.656 -76.744 1.649 1.00 0.00 H ATOM 112 HZ2 LYS A 6 38.223 -77.596 1.976 1.00 0.00 H ATOM 113 HZ3 LYS A 6 38.381 -76.717 0.531 1.00 0.00 H ATOM 114 N THR A 7 42.256 -80.352 -5.119 1.00 7.41 N ATOM 115 CA THR A 7 42.421 -80.202 -6.565 1.00 7.48 C ATOM 116 C THR A 7 41.521 -79.092 -7.106 1.00 8.75 C ATOM 117 O THR A 7 40.597 -78.620 -6.444 1.00 8.58 O ATOM 118 CB THR A 7 42.084 -81.506 -7.288 1.00 9.61 C ATOM 119 OG1 THR A 7 40.685 -81.740 -7.229 1.00 11.78 O ATOM 120 CG2 THR A 7 42.832 -82.681 -6.656 1.00 9.17 C ATOM 121 H THR A 7 41.468 -80.816 -4.777 1.00 0.00 H ATOM 122 HA THR A 7 43.454 -79.949 -6.767 1.00 0.00 H ATOM 123 HB THR A 7 42.397 -81.429 -8.319 1.00 0.00 H ATOM 124 HG1 THR A 7 40.322 -81.593 -8.106 1.00 0.00 H ATOM 125 HG21 THR A 7 43.890 -82.468 -6.642 1.00 0.00 H ATOM 126 HG22 THR A 7 42.652 -83.575 -7.234 1.00 0.00 H ATOM 127 HG23 THR A 7 42.481 -82.829 -5.645 1.00 0.00 H ATOM 128 N LEU A 8 41.830 -78.710 -8.318 1.00 9.84 N ATOM 129 CA LEU A 8 41.074 -77.659 -8.998 1.00 14.15 C ATOM 130 C LEU A 8 39.627 -78.083 -9.232 1.00 17.37 C ATOM 131 O LEU A 8 38.768 -77.239 -9.487 1.00 17.01 O ATOM 132 CB LEU A 8 41.712 -77.335 -10.352 1.00 16.63 C ATOM 133 CG LEU A 8 43.152 -76.863 -10.155 1.00 18.88 C ATOM 134 CD1 LEU A 8 43.793 -76.621 -11.525 1.00 19.31 C ATOM 135 CD2 LEU A 8 43.184 -75.562 -9.329 1.00 18.59 C ATOM 136 H LEU A 8 42.604 -79.140 -8.782 1.00 0.00 H ATOM 137 HA LEU A 8 41.079 -76.772 -8.388 1.00 0.00 H ATOM 138 HB2 LEU A 8 41.706 -78.220 -10.971 1.00 0.00 H ATOM 139 HB3 LEU A 8 41.144 -76.555 -10.837 1.00 0.00 H ATOM 140 HG LEU A 8 43.699 -77.632 -9.636 1.00 0.00 H ATOM 141 HD11 LEU A 8 43.137 -76.010 -12.127 1.00 0.00 H ATOM 142 HD12 LEU A 8 43.956 -77.568 -12.019 1.00 0.00 H ATOM 143 HD13 LEU A 8 44.739 -76.115 -11.397 1.00 0.00 H ATOM 144 HD21 LEU A 8 42.322 -74.955 -9.569 1.00 0.00 H ATOM 145 HD22 LEU A 8 44.085 -75.008 -9.554 1.00 0.00 H ATOM 146 HD23 LEU A 8 43.172 -75.803 -8.277 1.00 0.00 H ATOM 147 N THR A 9 39.352 -79.391 -9.170 1.00 18.33 N ATOM 148 CA THR A 9 37.991 -79.884 -9.409 1.00 19.24 C ATOM 149 C THR A 9 37.201 -80.050 -8.112 1.00 19.48 C ATOM 150 O THR A 9 36.040 -80.458 -8.134 1.00 23.14 O ATOM 151 CB THR A 9 38.007 -81.186 -10.215 1.00 18.97 C ATOM 152 OG1 THR A 9 38.586 -82.216 -9.426 1.00 20.24 O ATOM 153 CG2 THR A 9 38.832 -80.997 -11.489 1.00 19.70 C ATOM 154 H THR A 9 40.069 -80.029 -8.973 1.00 0.00 H ATOM 155 HA THR A 9 37.451 -79.133 -9.970 1.00 0.00 H ATOM 156 HB THR A 9 36.997 -81.462 -10.476 1.00 0.00 H ATOM 157 HG1 THR A 9 38.367 -83.058 -9.831 1.00 0.00 H ATOM 158 HG21 THR A 9 38.552 -80.070 -11.966 1.00 0.00 H ATOM 159 HG22 THR A 9 38.645 -81.820 -12.164 1.00 0.00 H ATOM 160 HG23 THR A 9 39.882 -80.970 -11.238 1.00 0.00 H ATOM 161 N GLY A 10 37.816 -79.685 -6.986 1.00 19.43 N ATOM 162 CA GLY A 10 37.132 -79.750 -5.693 1.00 18.74 C ATOM 163 C GLY A 10 37.345 -81.068 -4.954 1.00 17.62 C ATOM 164 O GLY A 10 36.642 -81.370 -3.990 1.00 19.74 O ATOM 165 H GLY A 10 38.729 -79.332 -7.029 1.00 0.00 H ATOM 166 HA2 GLY A 10 37.498 -78.951 -5.066 1.00 0.00 H ATOM 167 HA3 GLY A 10 36.071 -79.607 -5.851 1.00 0.00 H ATOM 168 N LYS A 11 38.324 -81.844 -5.409 1.00 13.56 N ATOM 169 CA LYS A 11 38.612 -83.126 -4.762 1.00 11.91 C ATOM 170 C LYS A 11 39.645 -82.936 -3.655 1.00 10.18 C ATOM 171 O LYS A 11 40.579 -82.160 -3.823 1.00 9.10 O ATOM 172 CB LYS A 11 39.179 -84.128 -5.770 1.00 13.43 C ATOM 173 CG LYS A 11 39.240 -85.520 -5.140 1.00 16.69 C ATOM 174 CD LYS A 11 39.807 -86.513 -6.156 1.00 17.92 C ATOM 175 CE LYS A 11 39.872 -87.906 -5.527 1.00 20.81 C ATOM 176 NZ LYS A 11 40.844 -87.896 -4.398 1.00 21.93 N ATOM 177 H LYS A 11 38.874 -81.552 -6.169 1.00 0.00 H ATOM 178 HA LYS A 11 37.692 -83.526 -4.358 1.00 0.00 H ATOM 179 HB2 LYS A 11 38.554 -84.148 -6.651 1.00 0.00 H ATOM 180 HB3 LYS A 11 40.174 -83.822 -6.057 1.00 0.00 H ATOM 181 HG2 LYS A 11 39.875 -85.493 -4.266 1.00 0.00 H ATOM 182 HG3 LYS A 11 38.245 -85.830 -4.854 1.00 0.00 H ATOM 183 HD2 LYS A 11 39.170 -86.538 -7.029 1.00 0.00 H ATOM 184 HD3 LYS A 11 40.800 -86.203 -6.444 1.00 0.00 H ATOM 185 HE2 LYS A 11 38.896 -88.181 -5.159 1.00 0.00 H ATOM 186 HE3 LYS A 11 40.192 -88.621 -6.270 1.00 0.00 H ATOM 187 HZ1 LYS A 11 40.444 -87.362 -3.600 1.00 0.00 H ATOM 188 HZ2 LYS A 11 41.730 -87.447 -4.708 1.00 0.00 H ATOM 189 HZ3 LYS A 11 41.036 -88.872 -4.096 1.00 0.00 H ATOM 190 N THR A 12 39.506 -83.667 -2.542 1.00 9.63 N ATOM 191 CA THR A 12 40.490 -83.565 -1.448 1.00 9.85 C ATOM 192 C THR A 12 41.163 -84.925 -1.268 1.00 11.66 C ATOM 193 O THR A 12 40.482 -85.936 -1.096 1.00 12.33 O ATOM 194 CB THR A 12 39.813 -83.145 -0.138 1.00 10.85 C ATOM 195 OG1 THR A 12 39.193 -81.878 -0.315 1.00 10.91 O ATOM 196 CG2 THR A 12 40.880 -83.032 0.956 1.00 9.63 C ATOM 197 H THR A 12 38.758 -84.294 -2.463 1.00 0.00 H ATOM 198 HA THR A 12 41.242 -82.830 -1.711 1.00 0.00 H ATOM 199 HB THR A 12 39.077 -83.879 0.149 1.00 0.00 H ATOM 200 HG1 THR A 12 39.856 -81.199 -0.166 1.00 0.00 H ATOM 201 HG21 THR A 12 40.439 -82.613 1.849 1.00 0.00 H ATOM 202 HG22 THR A 12 41.680 -82.389 0.616 1.00 0.00 H ATOM 203 HG23 THR A 12 41.276 -84.012 1.176 1.00 0.00 H ATOM 204 N ILE A 13 42.500 -84.949 -1.279 1.00 10.42 N ATOM 205 CA ILE A 13 43.242 -86.203 -1.083 1.00 11.84 C ATOM 206 C ILE A 13 43.978 -86.165 0.251 1.00 10.55 C ATOM 207 O ILE A 13 44.552 -85.144 0.623 1.00 11.92 O ATOM 208 CB ILE A 13 44.279 -86.439 -2.198 1.00 14.86 C ATOM 209 CG1 ILE A 13 43.694 -85.962 -3.529 1.00 14.87 C ATOM 210 CG2 ILE A 13 44.615 -87.934 -2.284 1.00 17.08 C ATOM 211 CD1 ILE A 13 44.561 -86.436 -4.699 1.00 16.46 C ATOM 212 H ILE A 13 42.995 -84.113 -1.409 1.00 0.00 H ATOM 213 HA ILE A 13 42.547 -87.033 -1.061 1.00 0.00 H ATOM 214 HB ILE A 13 45.182 -85.881 -1.985 1.00 0.00 H ATOM 215 HG12 ILE A 13 42.694 -86.351 -3.642 1.00 0.00 H ATOM 216 HG13 ILE A 13 43.661 -84.882 -3.532 1.00 0.00 H ATOM 217 HG21 ILE A 13 45.507 -88.070 -2.878 1.00 0.00 H ATOM 218 HG22 ILE A 13 43.792 -88.461 -2.745 1.00 0.00 H ATOM 219 HG23 ILE A 13 44.781 -88.324 -1.290 1.00 0.00 H ATOM 220 HD11 ILE A 13 44.425 -87.500 -4.843 1.00 0.00 H ATOM 221 HD12 ILE A 13 45.599 -86.233 -4.481 1.00 0.00 H ATOM 222 HD13 ILE A 13 44.270 -85.910 -5.595 1.00 0.00 H ATOM 223 N THR A 14 43.978 -87.297 0.955 1.00 9.39 N ATOM 224 CA THR A 14 44.674 -87.393 2.237 1.00 9.63 C ATOM 225 C THR A 14 45.971 -88.161 2.028 1.00 11.20 C ATOM 226 O THR A 14 45.975 -89.215 1.393 1.00 11.63 O ATOM 227 CB THR A 14 43.798 -88.118 3.261 1.00 10.38 C ATOM 228 OG1 THR A 14 42.586 -87.397 3.440 1.00 16.30 O ATOM 229 CG2 THR A 14 44.540 -88.206 4.595 1.00 11.66 C ATOM 230 H THR A 14 43.520 -88.085 0.614 1.00 0.00 H ATOM 231 HA THR A 14 44.904 -86.401 2.606 1.00 0.00 H ATOM 232 HB THR A 14 43.578 -89.114 2.909 1.00 0.00 H ATOM 233 HG1 THR A 14 42.439 -86.864 2.655 1.00 0.00 H ATOM 234 HG21 THR A 14 43.876 -88.600 5.350 1.00 0.00 H ATOM 235 HG22 THR A 14 44.873 -87.221 4.887 1.00 0.00 H ATOM 236 HG23 THR A 14 45.393 -88.859 4.490 1.00 0.00 H ATOM 237 N LEU A 15 47.077 -87.624 2.543 1.00 8.29 N ATOM 238 CA LEU A 15 48.384 -88.270 2.381 1.00 9.03 C ATOM 239 C LEU A 15 49.066 -88.440 3.730 1.00 8.59 C ATOM 240 O LEU A 15 48.907 -87.608 4.620 1.00 7.79 O ATOM 241 CB LEU A 15 49.269 -87.405 1.479 1.00 11.08 C ATOM 242 CG LEU A 15 48.612 -87.238 0.100 1.00 15.79 C ATOM 243 CD1 LEU A 15 49.437 -86.251 -0.733 1.00 15.88 C ATOM 244 CD2 LEU A 15 48.541 -88.594 -0.627 1.00 15.27 C ATOM 245 H LEU A 15 47.019 -86.778 3.033 1.00 0.00 H ATOM 246 HA LEU A 15 48.258 -89.237 1.917 1.00 0.00 H ATOM 247 HB2 LEU A 15 49.399 -86.433 1.934 1.00 0.00 H ATOM 248 HB3 LEU A 15 50.233 -87.876 1.362 1.00 0.00 H ATOM 249 HG LEU A 15 47.613 -86.844 0.228 1.00 0.00 H ATOM 250 HD11 LEU A 15 48.982 -86.133 -1.705 1.00 0.00 H ATOM 251 HD12 LEU A 15 50.442 -86.630 -0.849 1.00 0.00 H ATOM 252 HD13 LEU A 15 49.468 -85.295 -0.231 1.00 0.00 H ATOM 253 HD21 LEU A 15 47.660 -89.130 -0.305 1.00 0.00 H ATOM 254 HD22 LEU A 15 49.420 -89.179 -0.399 1.00 0.00 H ATOM 255 HD23 LEU A 15 48.486 -88.433 -1.695 1.00 0.00 H ATOM 256 N GLU A 16 49.885 -89.485 3.853 1.00 11.04 N ATOM 257 CA GLU A 16 50.656 -89.706 5.077 1.00 11.50 C ATOM 258 C GLU A 16 52.076 -89.247 4.777 1.00 10.13 C ATOM 259 O GLU A 16 52.700 -89.727 3.831 1.00 9.83 O ATOM 260 CB GLU A 16 50.635 -91.184 5.483 1.00 17.22 C ATOM 261 CG GLU A 16 51.235 -91.346 6.883 1.00 23.33 C ATOM 262 CD GLU A 16 52.743 -91.124 6.836 1.00 26.99 C ATOM 263 OE1 GLU A 16 53.411 -91.874 6.143 1.00 28.86 O ATOM 264 OE2 GLU A 16 53.208 -90.206 7.492 1.00 28.90 O ATOM 265 H GLU A 16 50.011 -90.085 3.087 1.00 0.00 H ATOM 266 HA GLU A 16 50.245 -89.092 5.869 1.00 0.00 H ATOM 267 HB2 GLU A 16 49.615 -91.541 5.486 1.00 0.00 H ATOM 268 HB3 GLU A 16 51.215 -91.759 4.777 1.00 0.00 H ATOM 269 HG2 GLU A 16 50.787 -90.625 7.551 1.00 0.00 H ATOM 270 HG3 GLU A 16 51.033 -92.343 7.245 1.00 0.00 H ATOM 271 N VAL A 17 52.577 -88.295 5.562 1.00 8.99 N ATOM 272 CA VAL A 17 53.920 -87.758 5.339 1.00 8.85 C ATOM 273 C VAL A 17 54.657 -87.522 6.649 1.00 8.04 C ATOM 274 O VAL A 17 54.066 -87.506 7.728 1.00 8.99 O ATOM 275 CB VAL A 17 53.824 -86.424 4.598 1.00 9.78 C ATOM 276 CG1 VAL A 17 53.178 -86.624 3.226 1.00 12.05 C ATOM 277 CG2 VAL A 17 52.979 -85.457 5.428 1.00 10.54 C ATOM 278 H VAL A 17 52.038 -87.945 6.302 1.00 0.00 H ATOM 279 HA VAL A 17 54.491 -88.448 4.734 1.00 0.00 H ATOM 280 HB VAL A 17 54.816 -86.015 4.470 1.00 0.00 H ATOM 281 HG11 VAL A 17 52.199 -87.062 3.349 1.00 0.00 H ATOM 282 HG12 VAL A 17 53.794 -87.282 2.630 1.00 0.00 H ATOM 283 HG13 VAL A 17 53.085 -85.670 2.729 1.00 0.00 H ATOM 284 HG21 VAL A 17 52.047 -85.933 5.697 1.00 0.00 H ATOM 285 HG22 VAL A 17 52.775 -84.569 4.849 1.00 0.00 H ATOM 286 HG23 VAL A 17 53.517 -85.187 6.324 1.00 0.00 H ATOM 287 N GLU A 18 55.959 -87.282 6.516 1.00 7.29 N ATOM 288 CA GLU A 18 56.818 -86.973 7.658 1.00 7.08 C ATOM 289 C GLU A 18 57.376 -85.562 7.442 1.00 6.45 C ATOM 290 O GLU A 18 57.505 -85.142 6.292 1.00 5.28 O ATOM 291 CB GLU A 18 57.964 -87.987 7.753 1.00 10.28 C ATOM 292 CG GLU A 18 57.405 -89.373 8.084 1.00 12.65 C ATOM 293 CD GLU A 18 56.784 -89.370 9.477 1.00 14.15 C ATOM 294 OE1 GLU A 18 57.454 -88.943 10.403 1.00 14.33 O ATOM 295 OE2 GLU A 18 55.645 -89.793 9.597 1.00 18.17 O ATOM 296 H GLU A 18 56.349 -87.275 5.612 1.00 0.00 H ATOM 297 HA GLU A 18 56.226 -87.003 8.556 1.00 0.00 H ATOM 298 HB2 GLU A 18 58.492 -88.030 6.811 1.00 0.00 H ATOM 299 HB3 GLU A 18 58.649 -87.677 8.527 1.00 0.00 H ATOM 300 HG2 GLU A 18 56.652 -89.639 7.356 1.00 0.00 H ATOM 301 HG3 GLU A 18 58.205 -90.098 8.052 1.00 0.00 H ATOM 302 N PRO A 19 57.698 -84.798 8.465 1.00 7.24 N ATOM 303 CA PRO A 19 58.218 -83.425 8.243 1.00 7.07 C ATOM 304 C PRO A 19 59.501 -83.400 7.413 1.00 6.65 C ATOM 305 O PRO A 19 59.824 -82.388 6.789 1.00 6.37 O ATOM 306 CB PRO A 19 58.452 -82.838 9.652 1.00 7.61 C ATOM 307 CG PRO A 19 57.653 -83.725 10.563 1.00 8.16 C ATOM 308 CD PRO A 19 57.617 -85.112 9.902 1.00 7.49 C ATOM 309 HA PRO A 19 57.458 -82.833 7.749 1.00 0.00 H ATOM 310 HB2 PRO A 19 59.504 -82.879 9.913 1.00 0.00 H ATOM 311 HB3 PRO A 19 58.090 -81.821 9.711 1.00 0.00 H ATOM 312 HG2 PRO A 19 58.105 -83.790 11.544 1.00 0.00 H ATOM 313 HG3 PRO A 19 56.643 -83.351 10.648 1.00 0.00 H ATOM 314 HD2 PRO A 19 58.469 -85.713 10.192 1.00 0.00 H ATOM 315 HD3 PRO A 19 56.690 -85.607 10.125 1.00 0.00 H ATOM 316 N SER A 20 60.242 -84.509 7.430 1.00 6.80 N ATOM 317 CA SER A 20 61.502 -84.593 6.694 1.00 6.28 C ATOM 318 C SER A 20 61.290 -85.013 5.243 1.00 8.45 C ATOM 319 O SER A 20 62.248 -85.073 4.472 1.00 7.26 O ATOM 320 CB SER A 20 62.453 -85.568 7.388 1.00 8.57 C ATOM 321 OG SER A 20 63.794 -85.207 7.086 1.00 11.13 O ATOM 322 H SER A 20 59.944 -85.277 7.961 1.00 0.00 H ATOM 323 HA SER A 20 61.967 -83.616 6.697 1.00 0.00 H ATOM 324 HB2 SER A 20 62.305 -85.512 8.450 1.00 0.00 H ATOM 325 HB3 SER A 20 62.257 -86.577 7.049 1.00 0.00 H ATOM 326 HG SER A 20 64.084 -85.737 6.341 1.00 0.00 H ATOM 327 N ASP A 21 60.044 -85.279 4.851 1.00 7.50 N ATOM 328 CA ASP A 21 59.774 -85.656 3.471 1.00 7.70 C ATOM 329 C ASP A 21 59.972 -84.427 2.607 1.00 7.08 C ATOM 330 O ASP A 21 59.631 -83.299 2.987 1.00 8.11 O ATOM 331 CB ASP A 21 58.334 -86.168 3.331 1.00 11.00 C ATOM 332 CG ASP A 21 58.226 -87.604 3.842 1.00 15.32 C ATOM 333 OD1 ASP A 21 59.245 -88.272 3.905 1.00 18.03 O ATOM 334 OD2 ASP A 21 57.123 -88.013 4.164 1.00 14.36 O ATOM 335 H ASP A 21 59.292 -85.180 5.472 1.00 0.00 H ATOM 336 HA ASP A 21 60.462 -86.431 3.169 1.00 0.00 H ATOM 337 HB2 ASP A 21 57.676 -85.537 3.910 1.00 0.00 H ATOM 338 HB3 ASP A 21 58.040 -86.133 2.292 1.00 0.00 H ATOM 339 N THR A 22 60.501 -84.683 1.409 1.00 5.37 N ATOM 340 CA THR A 22 60.722 -83.631 0.438 1.00 6.01 C ATOM 341 C THR A 22 59.466 -83.425 -0.390 1.00 8.01 C ATOM 342 O THR A 22 58.644 -84.327 -0.531 1.00 8.11 O ATOM 343 CB THR A 22 61.865 -83.981 -0.510 1.00 8.92 C ATOM 344 OG1 THR A 22 61.515 -85.126 -1.269 1.00 10.22 O ATOM 345 CG2 THR A 22 63.163 -84.246 0.256 1.00 9.65 C ATOM 346 H THR A 22 60.724 -85.606 1.170 1.00 0.00 H ATOM 347 HA THR A 22 60.970 -82.727 0.951 1.00 0.00 H ATOM 348 HB THR A 22 62.020 -83.150 -1.181 1.00 0.00 H ATOM 349 HG1 THR A 22 61.336 -85.844 -0.657 1.00 0.00 H ATOM 350 HG21 THR A 22 62.991 -85.010 1.000 1.00 0.00 H ATOM 351 HG22 THR A 22 63.487 -83.338 0.741 1.00 0.00 H ATOM 352 HG23 THR A 22 63.925 -84.579 -0.433 1.00 0.00 H ATOM 353 N ILE A 23 59.351 -82.243 -0.956 1.00 8.32 N ATOM 354 CA ILE A 23 58.220 -81.913 -1.810 1.00 9.92 C ATOM 355 C ILE A 23 58.193 -82.862 -3.012 1.00 10.01 C ATOM 356 O ILE A 23 57.126 -83.308 -3.425 1.00 8.71 O ATOM 357 CB ILE A 23 58.332 -80.446 -2.229 1.00 10.78 C ATOM 358 CG1 ILE A 23 58.167 -79.537 -0.997 1.00 11.38 C ATOM 359 CG2 ILE A 23 57.283 -80.108 -3.290 1.00 10.90 C ATOM 360 CD1 ILE A 23 56.812 -79.753 -0.311 1.00 12.30 C ATOM 361 H ILE A 23 60.057 -81.573 -0.806 1.00 0.00 H ATOM 362 HA ILE A 23 57.300 -82.058 -1.271 1.00 0.00 H ATOM 363 HB ILE A 23 59.308 -80.284 -2.639 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.959 -79.761 -0.304 1.00 0.00 H ATOM 365 HG13 ILE A 23 58.249 -78.504 -1.294 1.00 0.00 H ATOM 366 HG21 ILE A 23 57.507 -80.641 -4.202 1.00 0.00 H ATOM 367 HG22 ILE A 23 57.294 -79.045 -3.482 1.00 0.00 H ATOM 368 HG23 ILE A 23 56.307 -80.398 -2.932 1.00 0.00 H ATOM 369 HD11 ILE A 23 56.523 -78.848 0.202 1.00 0.00 H ATOM 370 HD12 ILE A 23 56.903 -80.553 0.404 1.00 0.00 H ATOM 371 HD13 ILE A 23 56.060 -80.008 -1.041 1.00 0.00 H ATOM 372 N GLU A 24 59.368 -83.196 -3.552 1.00 9.54 N ATOM 373 CA GLU A 24 59.439 -84.132 -4.679 1.00 11.81 C ATOM 374 C GLU A 24 58.842 -85.475 -4.256 1.00 11.14 C ATOM 375 O GLU A 24 58.135 -86.115 -5.031 1.00 10.62 O ATOM 376 CB GLU A 24 60.890 -84.313 -5.131 1.00 19.24 C ATOM 377 CG GLU A 24 60.956 -85.286 -6.319 1.00 27.76 C ATOM 378 CD GLU A 24 60.909 -86.735 -5.836 1.00 32.92 C ATOM 379 OE1 GLU A 24 60.978 -86.947 -4.637 1.00 34.80 O ATOM 380 OE2 GLU A 24 60.807 -87.612 -6.677 1.00 36.51 O ATOM 381 H GLU A 24 60.195 -82.833 -3.171 1.00 0.00 H ATOM 382 HA GLU A 24 58.847 -83.731 -5.488 1.00 0.00 H ATOM 383 HB2 GLU A 24 61.291 -83.356 -5.430 1.00 0.00 H ATOM 384 HB3 GLU A 24 61.476 -84.702 -4.313 1.00 0.00 H ATOM 385 HG2 GLU A 24 60.123 -85.104 -6.983 1.00 0.00 H ATOM 386 HG3 GLU A 24 61.875 -85.121 -6.861 1.00 0.00 H ATOM 387 N ASN A 25 59.119 -85.888 -3.023 1.00 9.43 N ATOM 388 CA ASN A 25 58.567 -87.155 -2.540 1.00 10.96 C ATOM 389 C ASN A 25 57.047 -87.040 -2.473 1.00 9.68 C ATOM 390 O ASN A 25 56.331 -87.972 -2.831 1.00 9.33 O ATOM 391 CB ASN A 25 59.119 -87.518 -1.153 1.00 16.78 C ATOM 392 CG ASN A 25 60.567 -88.002 -1.252 1.00 22.31 C ATOM 393 OD1 ASN A 25 61.470 -87.376 -0.700 1.00 25.66 O ATOM 394 ND2 ASN A 25 60.842 -89.102 -1.901 1.00 24.70 N ATOM 395 H ASN A 25 59.686 -85.333 -2.438 1.00 0.00 H ATOM 396 HA ASN A 25 58.819 -87.933 -3.243 1.00 0.00 H ATOM 397 HB2 ASN A 25 59.071 -86.645 -0.519 1.00 0.00 H ATOM 398 HB3 ASN A 25 58.509 -88.304 -0.731 1.00 0.00 H ATOM 399 HD21 ASN A 25 60.124 -89.619 -2.321 1.00 0.00 H ATOM 400 HD22 ASN A 25 61.770 -89.410 -1.970 1.00 0.00 H ATOM 401 N VAL A 26 56.563 -85.883 -2.025 1.00 6.52 N ATOM 402 CA VAL A 26 55.123 -85.661 -1.933 1.00 5.53 C ATOM 403 C VAL A 26 54.493 -85.740 -3.325 1.00 4.42 C ATOM 404 O VAL A 26 53.446 -86.369 -3.495 1.00 3.40 O ATOM 405 CB VAL A 26 54.813 -84.314 -1.278 1.00 3.86 C ATOM 406 CG1 VAL A 26 53.310 -84.034 -1.355 1.00 7.25 C ATOM 407 CG2 VAL A 26 55.262 -84.335 0.185 1.00 8.12 C ATOM 408 H VAL A 26 57.183 -85.170 -1.760 1.00 0.00 H ATOM 409 HA VAL A 26 54.673 -86.460 -1.365 1.00 0.00 H ATOM 410 HB VAL A 26 55.345 -83.534 -1.803 1.00 0.00 H ATOM 411 HG11 VAL A 26 53.043 -83.777 -2.369 1.00 0.00 H ATOM 412 HG12 VAL A 26 53.063 -83.213 -0.698 1.00 0.00 H ATOM 413 HG13 VAL A 26 52.764 -84.915 -1.051 1.00 0.00 H ATOM 414 HG21 VAL A 26 55.027 -83.389 0.647 1.00 0.00 H ATOM 415 HG22 VAL A 26 56.328 -84.505 0.232 1.00 0.00 H ATOM 416 HG23 VAL A 26 54.748 -85.129 0.708 1.00 0.00 H ATOM 417 N LYS A 27 55.127 -85.118 -4.333 1.00 2.64 N ATOM 418 CA LYS A 27 54.601 -85.157 -5.694 1.00 4.14 C ATOM 419 C LYS A 27 54.521 -86.604 -6.168 1.00 5.58 C ATOM 420 O LYS A 27 53.576 -86.995 -6.846 1.00 4.11 O ATOM 421 CB LYS A 27 55.527 -84.436 -6.675 1.00 3.97 C ATOM 422 CG LYS A 27 55.645 -82.923 -6.394 1.00 7.45 C ATOM 423 CD LYS A 27 55.841 -82.193 -7.743 1.00 9.02 C ATOM 424 CE LYS A 27 56.330 -80.742 -7.530 1.00 12.90 C ATOM 425 NZ LYS A 27 57.310 -80.397 -8.597 1.00 15.47 N ATOM 426 H LYS A 27 55.958 -84.634 -4.162 1.00 0.00 H ATOM 427 HA LYS A 27 53.620 -84.709 -5.722 1.00 0.00 H ATOM 428 HB2 LYS A 27 56.510 -84.882 -6.619 1.00 0.00 H ATOM 429 HB3 LYS A 27 55.134 -84.588 -7.671 1.00 0.00 H ATOM 430 HG2 LYS A 27 54.758 -82.524 -5.930 1.00 0.00 H ATOM 431 HG3 LYS A 27 56.532 -82.705 -5.814 1.00 0.00 H ATOM 432 HD2 LYS A 27 56.575 -82.725 -8.329 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.905 -82.182 -8.277 1.00 0.00 H ATOM 434 HE2 LYS A 27 55.491 -80.063 -7.589 1.00 0.00 H ATOM 435 HE3 LYS A 27 56.805 -80.640 -6.564 1.00 0.00 H ATOM 436 HZ1 LYS A 27 58.179 -80.950 -8.462 1.00 0.00 H ATOM 437 HZ2 LYS A 27 57.532 -79.381 -8.549 1.00 0.00 H ATOM 438 HZ3 LYS A 27 56.902 -80.619 -9.527 1.00 0.00 H ATOM 439 N ALA A 28 55.542 -87.385 -5.822 1.00 6.61 N ATOM 440 CA ALA A 28 55.592 -88.780 -6.239 1.00 7.74 C ATOM 441 C ALA A 28 54.421 -89.554 -5.648 1.00 9.17 C ATOM 442 O ALA A 28 53.836 -90.408 -6.313 1.00 11.45 O ATOM 443 CB ALA A 28 56.921 -89.421 -5.831 1.00 7.68 C ATOM 444 H ALA A 28 56.280 -87.013 -5.296 1.00 0.00 H ATOM 445 HA ALA A 28 55.512 -88.815 -7.316 1.00 0.00 H ATOM 446 HB1 ALA A 28 56.883 -90.482 -6.026 1.00 0.00 H ATOM 447 HB2 ALA A 28 57.093 -89.253 -4.778 1.00 0.00 H ATOM 448 HB3 ALA A 28 57.724 -88.978 -6.402 1.00 0.00 H ATOM 449 N LYS A 29 54.065 -89.239 -4.413 1.00 8.96 N ATOM 450 CA LYS A 29 52.939 -89.905 -3.776 1.00 7.90 C ATOM 451 C LYS A 29 51.645 -89.545 -4.510 1.00 6.92 C ATOM 452 O LYS A 29 50.777 -90.395 -4.708 1.00 6.87 O ATOM 453 CB LYS A 29 52.814 -89.475 -2.313 1.00 10.28 C ATOM 454 CG LYS A 29 53.966 -90.042 -1.482 1.00 14.94 C ATOM 455 CD LYS A 29 53.785 -89.579 -0.035 1.00 19.69 C ATOM 456 CE LYS A 29 54.938 -90.070 0.845 1.00 22.63 C ATOM 457 NZ LYS A 29 56.231 -89.842 0.138 1.00 24.98 N ATOM 458 H LYS A 29 54.550 -88.532 -3.935 1.00 0.00 H ATOM 459 HA LYS A 29 53.086 -90.973 -3.826 1.00 0.00 H ATOM 460 HB2 LYS A 29 52.831 -88.396 -2.257 1.00 0.00 H ATOM 461 HB3 LYS A 29 51.876 -89.835 -1.916 1.00 0.00 H ATOM 462 HG2 LYS A 29 53.952 -91.122 -1.527 1.00 0.00 H ATOM 463 HG3 LYS A 29 54.905 -89.673 -1.864 1.00 0.00 H ATOM 464 HD2 LYS A 29 53.753 -88.499 -0.011 1.00 0.00 H ATOM 465 HD3 LYS A 29 52.855 -89.971 0.348 1.00 0.00 H ATOM 466 HE2 LYS A 29 54.927 -89.488 1.754 1.00 0.00 H ATOM 467 HE3 LYS A 29 54.813 -91.127 1.035 1.00 0.00 H ATOM 468 HZ1 LYS A 29 56.335 -88.831 -0.078 1.00 0.00 H ATOM 469 HZ2 LYS A 29 56.242 -90.391 -0.747 1.00 0.00 H ATOM 470 HZ3 LYS A 29 57.017 -90.147 0.746 1.00 0.00 H ATOM 471 N ILE A 30 51.543 -88.278 -4.949 1.00 4.57 N ATOM 472 CA ILE A 30 50.374 -87.819 -5.704 1.00 5.58 C ATOM 473 C ILE A 30 50.318 -88.544 -7.056 1.00 7.26 C ATOM 474 O ILE A 30 49.244 -88.931 -7.504 1.00 9.46 O ATOM 475 CB ILE A 30 50.406 -86.296 -5.887 1.00 5.36 C ATOM 476 CG1 ILE A 30 50.152 -85.652 -4.510 1.00 2.94 C ATOM 477 CG2 ILE A 30 49.311 -85.876 -6.885 1.00 2.78 C ATOM 478 CD1 ILE A 30 50.102 -84.126 -4.618 1.00 2.00 C ATOM 479 H ILE A 30 52.276 -87.650 -4.775 1.00 0.00 H ATOM 480 HA ILE A 30 49.472 -88.078 -5.166 1.00 0.00 H ATOM 481 HB ILE A 30 51.377 -85.995 -6.255 1.00 0.00 H ATOM 482 HG12 ILE A 30 49.209 -86.007 -4.121 1.00 0.00 H ATOM 483 HG13 ILE A 30 50.950 -85.937 -3.841 1.00 0.00 H ATOM 484 HG21 ILE A 30 49.199 -84.804 -6.884 1.00 0.00 H ATOM 485 HG22 ILE A 30 48.375 -86.333 -6.603 1.00 0.00 H ATOM 486 HG23 ILE A 30 49.584 -86.204 -7.878 1.00 0.00 H ATOM 487 HD11 ILE A 30 50.369 -83.692 -3.666 1.00 0.00 H ATOM 488 HD12 ILE A 30 49.099 -83.820 -4.883 1.00 0.00 H ATOM 489 HD13 ILE A 30 50.795 -83.789 -5.375 1.00 0.00 H ATOM 490 N GLN A 31 51.470 -88.730 -7.704 1.00 7.06 N ATOM 491 CA GLN A 31 51.514 -89.416 -9.003 1.00 8.67 C ATOM 492 C GLN A 31 50.967 -90.828 -8.846 1.00 10.90 C ATOM 493 O GLN A 31 50.187 -91.308 -9.668 1.00 9.63 O ATOM 494 CB GLN A 31 52.972 -89.494 -9.479 1.00 9.12 C ATOM 495 CG GLN A 31 53.060 -90.238 -10.818 1.00 10.76 C ATOM 496 CD GLN A 31 54.511 -90.288 -11.289 1.00 13.78 C ATOM 497 OE1 GLN A 31 55.393 -89.718 -10.648 1.00 14.48 O ATOM 498 NE2 GLN A 31 54.811 -90.940 -12.380 1.00 14.76 N ATOM 499 H GLN A 31 52.307 -88.401 -7.315 1.00 0.00 H ATOM 500 HA GLN A 31 50.919 -88.869 -9.716 1.00 0.00 H ATOM 501 HB2 GLN A 31 53.358 -88.493 -9.610 1.00 0.00 H ATOM 502 HB3 GLN A 31 53.558 -90.012 -8.736 1.00 0.00 H ATOM 503 HG2 GLN A 31 52.694 -91.246 -10.698 1.00 0.00 H ATOM 504 HG3 GLN A 31 52.463 -89.724 -11.557 1.00 0.00 H ATOM 505 HE21 GLN A 31 54.108 -91.393 -12.890 1.00 0.00 H ATOM 506 HE22 GLN A 31 55.741 -90.975 -12.689 1.00 0.00 H ATOM 507 N ASP A 32 51.405 -91.479 -7.794 1.00 10.93 N ATOM 508 CA ASP A 32 50.975 -92.843 -7.542 1.00 14.01 C ATOM 509 C ASP A 32 49.458 -92.906 -7.373 1.00 14.04 C ATOM 510 O ASP A 32 48.812 -93.854 -7.818 1.00 13.39 O ATOM 511 CB ASP A 32 51.656 -93.381 -6.281 1.00 18.01 C ATOM 512 CG ASP A 32 51.222 -94.821 -6.025 1.00 24.33 C ATOM 513 OD1 ASP A 32 50.437 -95.330 -6.809 1.00 26.29 O ATOM 514 OD2 ASP A 32 51.680 -95.392 -5.050 1.00 25.17 O ATOM 515 H ASP A 32 52.049 -91.037 -7.195 1.00 0.00 H ATOM 516 HA ASP A 32 51.260 -93.460 -8.380 1.00 0.00 H ATOM 517 HB2 ASP A 32 52.728 -93.348 -6.411 1.00 0.00 H ATOM 518 HB3 ASP A 32 51.379 -92.769 -5.435 1.00 0.00 H ATOM 519 N LYS A 33 48.907 -91.909 -6.685 1.00 14.22 N ATOM 520 CA LYS A 33 47.471 -91.870 -6.403 1.00 14.00 C ATOM 521 C LYS A 33 46.611 -91.355 -7.569 1.00 12.37 C ATOM 522 O LYS A 33 45.509 -91.862 -7.780 1.00 12.17 O ATOM 523 CB LYS A 33 47.202 -90.953 -5.204 1.00 18.62 C ATOM 524 CG LYS A 33 48.012 -91.391 -3.966 1.00 24.00 C ATOM 525 CD LYS A 33 47.156 -92.304 -3.081 1.00 27.61 C ATOM 526 CE LYS A 33 47.946 -92.692 -1.830 1.00 27.64 C ATOM 527 NZ LYS A 33 47.213 -93.756 -1.088 1.00 30.06 N ATOM 528 H LYS A 33 49.482 -91.203 -6.324 1.00 0.00 H ATOM 529 HA LYS A 33 47.138 -92.870 -6.191 1.00 0.00 H ATOM 530 HB2 LYS A 33 47.481 -89.950 -5.495 1.00 0.00 H ATOM 531 HB3 LYS A 33 46.145 -90.970 -4.976 1.00 0.00 H ATOM 532 HG2 LYS A 33 48.901 -91.922 -4.276 1.00 0.00 H ATOM 533 HG3 LYS A 33 48.300 -90.518 -3.398 1.00 0.00 H ATOM 534 HD2 LYS A 33 46.257 -91.775 -2.790 1.00 0.00 H ATOM 535 HD3 LYS A 33 46.890 -93.193 -3.630 1.00 0.00 H ATOM 536 HE2 LYS A 33 48.920 -93.058 -2.118 1.00 0.00 H ATOM 537 HE3 LYS A 33 48.060 -91.824 -1.196 1.00 0.00 H ATOM 538 HZ1 LYS A 33 47.111 -93.478 -0.092 1.00 0.00 H ATOM 539 HZ2 LYS A 33 47.746 -94.649 -1.146 1.00 0.00 H ATOM 540 HZ3 LYS A 33 46.271 -93.887 -1.507 1.00 0.00 H ATOM 541 N GLU A 34 47.051 -90.296 -8.256 1.00 10.11 N ATOM 542 CA GLU A 34 46.222 -89.677 -9.312 1.00 10.07 C ATOM 543 C GLU A 34 46.724 -89.840 -10.752 1.00 9.32 C ATOM 544 O GLU A 34 45.973 -89.613 -11.700 1.00 11.61 O ATOM 545 CB GLU A 34 46.091 -88.187 -8.972 1.00 14.77 C ATOM 546 CG GLU A 34 45.300 -88.046 -7.666 1.00 18.75 C ATOM 547 CD GLU A 34 43.838 -88.424 -7.885 1.00 22.28 C ATOM 548 OE1 GLU A 34 43.408 -88.408 -9.027 1.00 21.95 O ATOM 549 OE2 GLU A 34 43.171 -88.721 -6.908 1.00 25.19 O ATOM 550 H GLU A 34 47.900 -89.875 -7.998 1.00 0.00 H ATOM 551 HA GLU A 34 45.231 -90.100 -9.271 1.00 0.00 H ATOM 552 HB2 GLU A 34 47.080 -87.768 -8.837 1.00 0.00 H ATOM 553 HB3 GLU A 34 45.592 -87.684 -9.783 1.00 0.00 H ATOM 554 HG2 GLU A 34 45.747 -88.737 -6.967 1.00 0.00 H ATOM 555 HG3 GLU A 34 45.370 -87.032 -7.303 1.00 0.00 H ATOM 556 N GLY A 35 47.971 -90.262 -10.916 1.00 7.22 N ATOM 557 CA GLY A 35 48.520 -90.480 -12.258 1.00 6.29 C ATOM 558 C GLY A 35 49.001 -89.188 -12.925 1.00 6.93 C ATOM 559 O GLY A 35 49.303 -89.166 -14.119 1.00 7.41 O ATOM 560 H GLY A 35 48.537 -90.452 -10.136 1.00 0.00 H ATOM 561 HA2 GLY A 35 49.351 -91.164 -12.181 1.00 0.00 H ATOM 562 HA3 GLY A 35 47.757 -90.920 -12.885 1.00 0.00 H ATOM 563 N ILE A 36 49.067 -88.121 -12.142 1.00 5.86 N ATOM 564 CA ILE A 36 49.511 -86.822 -12.656 1.00 6.07 C ATOM 565 C ILE A 36 51.048 -86.748 -12.605 1.00 6.36 C ATOM 566 O ILE A 36 51.615 -86.784 -11.512 1.00 6.18 O ATOM 567 CB ILE A 36 48.936 -85.704 -11.775 1.00 7.47 C ATOM 568 CG1 ILE A 36 47.408 -85.880 -11.605 1.00 8.52 C ATOM 569 CG2 ILE A 36 49.219 -84.347 -12.436 1.00 7.36 C ATOM 570 CD1 ILE A 36 46.947 -85.179 -10.321 1.00 9.49 C ATOM 571 H ILE A 36 48.800 -88.198 -11.199 1.00 0.00 H ATOM 572 HA ILE A 36 49.150 -86.691 -13.658 1.00 0.00 H ATOM 573 HB ILE A 36 49.415 -85.739 -10.806 1.00 0.00 H ATOM 574 HG12 ILE A 36 46.895 -85.449 -12.453 1.00 0.00 H ATOM 575 HG13 ILE A 36 47.163 -86.927 -11.539 1.00 0.00 H ATOM 576 HG21 ILE A 36 50.261 -84.285 -12.715 1.00 0.00 H ATOM 577 HG22 ILE A 36 48.982 -83.555 -11.746 1.00 0.00 H ATOM 578 HG23 ILE A 36 48.607 -84.246 -13.321 1.00 0.00 H ATOM 579 HD11 ILE A 36 47.112 -84.116 -10.413 1.00 0.00 H ATOM 580 HD12 ILE A 36 47.506 -85.559 -9.480 1.00 0.00 H ATOM 581 HD13 ILE A 36 45.895 -85.367 -10.168 1.00 0.00 H ATOM 582 N PRO A 37 51.753 -86.651 -13.722 1.00 8.65 N ATOM 583 CA PRO A 37 53.247 -86.581 -13.685 1.00 9.18 C ATOM 584 C PRO A 37 53.762 -85.377 -12.851 1.00 9.85 C ATOM 585 O PRO A 37 53.246 -84.268 -12.989 1.00 8.51 O ATOM 586 CB PRO A 37 53.669 -86.466 -15.162 1.00 11.42 C ATOM 587 CG PRO A 37 52.482 -86.921 -15.955 1.00 9.27 C ATOM 588 CD PRO A 37 51.244 -86.610 -15.107 1.00 8.33 C ATOM 589 HA PRO A 37 53.606 -87.490 -13.261 1.00 0.00 H ATOM 590 HB2 PRO A 37 53.910 -85.437 -15.405 1.00 0.00 H ATOM 591 HB3 PRO A 37 54.518 -87.104 -15.363 1.00 0.00 H ATOM 592 HG2 PRO A 37 52.435 -86.396 -16.901 1.00 0.00 H ATOM 593 HG3 PRO A 37 52.537 -87.987 -16.129 1.00 0.00 H ATOM 594 HD2 PRO A 37 50.851 -85.627 -15.333 1.00 0.00 H ATOM 595 HD3 PRO A 37 50.496 -87.372 -15.257 1.00 0.00 H ATOM 596 N PRO A 38 54.757 -85.572 -11.983 1.00 8.71 N ATOM 597 CA PRO A 38 55.316 -84.470 -11.122 1.00 9.08 C ATOM 598 C PRO A 38 55.674 -83.186 -11.888 1.00 9.28 C ATOM 599 O PRO A 38 55.615 -82.098 -11.314 1.00 6.50 O ATOM 600 CB PRO A 38 56.586 -85.083 -10.514 1.00 10.31 C ATOM 601 CG PRO A 38 56.344 -86.553 -10.498 1.00 10.81 C ATOM 602 CD PRO A 38 55.453 -86.855 -11.706 1.00 12.00 C ATOM 603 HA PRO A 38 54.600 -84.205 -10.368 1.00 0.00 H ATOM 604 HB2 PRO A 38 57.450 -84.853 -11.129 1.00 0.00 H ATOM 605 HB3 PRO A 38 56.739 -84.720 -9.512 1.00 0.00 H ATOM 606 HG2 PRO A 38 57.283 -87.090 -10.577 1.00 0.00 H ATOM 607 HG3 PRO A 38 55.830 -86.835 -9.589 1.00 0.00 H ATOM 608 HD2 PRO A 38 56.049 -87.155 -12.559 1.00 0.00 H ATOM 609 HD3 PRO A 38 54.741 -87.620 -11.445 1.00 0.00 H ATOM 610 N ASP A 39 56.074 -83.291 -13.142 1.00 11.20 N ATOM 611 CA ASP A 39 56.463 -82.096 -13.891 1.00 14.96 C ATOM 612 C ASP A 39 55.254 -81.230 -14.239 1.00 13.99 C ATOM 613 O ASP A 39 55.407 -80.066 -14.611 1.00 13.75 O ATOM 614 CB ASP A 39 57.220 -82.510 -15.155 1.00 24.16 C ATOM 615 CG ASP A 39 56.274 -83.200 -16.131 1.00 31.06 C ATOM 616 OD1 ASP A 39 55.943 -84.349 -15.891 1.00 35.55 O ATOM 617 OD2 ASP A 39 55.897 -82.571 -17.105 1.00 34.22 O ATOM 618 H ASP A 39 56.141 -84.179 -13.559 1.00 0.00 H ATOM 619 HA ASP A 39 57.130 -81.523 -13.264 1.00 0.00 H ATOM 620 HB2 ASP A 39 57.641 -81.632 -15.623 1.00 0.00 H ATOM 621 HB3 ASP A 39 58.016 -83.189 -14.888 1.00 0.00 H ATOM 622 N GLN A 40 54.051 -81.797 -14.121 1.00 11.60 N ATOM 623 CA GLN A 40 52.824 -81.054 -14.433 1.00 10.76 C ATOM 624 C GLN A 40 52.140 -80.531 -13.170 1.00 8.01 C ATOM 625 O GLN A 40 51.066 -79.934 -13.243 1.00 8.96 O ATOM 626 CB GLN A 40 51.838 -81.940 -15.198 1.00 11.14 C ATOM 627 CG GLN A 40 52.382 -82.225 -16.594 1.00 14.85 C ATOM 628 CD GLN A 40 51.379 -83.058 -17.386 1.00 16.11 C ATOM 629 OE1 GLN A 40 50.567 -83.774 -16.799 1.00 20.52 O ATOM 630 NE2 GLN A 40 51.385 -83.008 -18.690 1.00 18.16 N ATOM 631 H GLN A 40 53.984 -82.722 -13.810 1.00 0.00 H ATOM 632 HA GLN A 40 53.077 -80.203 -15.053 1.00 0.00 H ATOM 633 HB2 GLN A 40 51.702 -82.866 -14.659 1.00 0.00 H ATOM 634 HB3 GLN A 40 50.888 -81.433 -15.284 1.00 0.00 H ATOM 635 HG2 GLN A 40 52.556 -81.283 -17.090 1.00 0.00 H ATOM 636 HG3 GLN A 40 53.312 -82.766 -16.520 1.00 0.00 H ATOM 637 HE21 GLN A 40 52.032 -82.438 -19.155 1.00 0.00 H ATOM 638 HE22 GLN A 40 50.742 -83.541 -19.204 1.00 0.00 H ATOM 639 N GLN A 41 52.737 -80.799 -12.011 1.00 6.52 N ATOM 640 CA GLN A 41 52.138 -80.390 -10.733 1.00 3.87 C ATOM 641 C GLN A 41 52.849 -79.219 -10.051 1.00 4.79 C ATOM 642 O GLN A 41 54.077 -79.156 -9.990 1.00 6.34 O ATOM 643 CB GLN A 41 52.163 -81.579 -9.773 1.00 4.20 C ATOM 644 CG GLN A 41 51.175 -82.645 -10.234 1.00 3.20 C ATOM 645 CD GLN A 41 51.185 -83.807 -9.246 1.00 4.89 C ATOM 646 OE1 GLN A 41 50.849 -83.632 -8.075 1.00 5.21 O ATOM 647 NE2 GLN A 41 51.551 -84.991 -9.652 1.00 7.13 N ATOM 648 H GLN A 41 53.574 -81.311 -12.017 1.00 0.00 H ATOM 649 HA GLN A 41 51.104 -80.119 -10.892 1.00 0.00 H ATOM 650 HB2 GLN A 41 53.155 -82.001 -9.761 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.901 -81.253 -8.778 1.00 0.00 H ATOM 652 HG2 GLN A 41 50.185 -82.222 -10.285 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.474 -83.018 -11.201 1.00 0.00 H ATOM 654 HE21 GLN A 41 51.816 -85.128 -10.585 1.00 0.00 H ATOM 655 HE22 GLN A 41 51.561 -85.743 -9.024 1.00 0.00 H ATOM 656 N ARG A 42 52.030 -78.328 -9.483 1.00 5.73 N ATOM 657 CA ARG A 42 52.507 -77.172 -8.720 1.00 6.97 C ATOM 658 C ARG A 42 51.829 -77.194 -7.351 1.00 7.15 C ATOM 659 O ARG A 42 50.604 -77.212 -7.266 1.00 7.33 O ATOM 660 CB ARG A 42 52.150 -75.861 -9.427 1.00 13.23 C ATOM 661 CG ARG A 42 53.145 -75.568 -10.545 1.00 21.27 C ATOM 662 CD ARG A 42 52.735 -74.276 -11.261 1.00 26.14 C ATOM 663 NE ARG A 42 51.661 -74.548 -12.208 1.00 32.26 N ATOM 664 CZ ARG A 42 51.017 -73.559 -12.819 1.00 34.32 C ATOM 665 NH1 ARG A 42 51.123 -72.337 -12.372 1.00 36.39 N ATOM 666 NH2 ARG A 42 50.281 -73.809 -13.866 1.00 35.30 N ATOM 667 H ARG A 42 51.064 -78.474 -9.552 1.00 0.00 H ATOM 668 HA ARG A 42 53.572 -77.237 -8.591 1.00 0.00 H ATOM 669 HB2 ARG A 42 51.173 -75.956 -9.856 1.00 0.00 H ATOM 670 HB3 ARG A 42 52.158 -75.045 -8.718 1.00 0.00 H ATOM 671 HG2 ARG A 42 54.133 -75.452 -10.126 1.00 0.00 H ATOM 672 HG3 ARG A 42 53.143 -76.384 -11.250 1.00 0.00 H ATOM 673 HD2 ARG A 42 52.391 -73.551 -10.535 1.00 0.00 H ATOM 674 HD3 ARG A 42 53.588 -73.875 -11.790 1.00 0.00 H ATOM 675 HE ARG A 42 51.408 -75.475 -12.397 1.00 0.00 H ATOM 676 HH11 ARG A 42 51.689 -72.145 -11.570 1.00 0.00 H ATOM 677 HH12 ARG A 42 50.637 -71.593 -12.830 1.00 0.00 H ATOM 678 HH21 ARG A 42 50.202 -74.745 -14.209 1.00 0.00 H ATOM 679 HH22 ARG A 42 49.797 -73.066 -14.326 1.00 0.00 H ATOM 680 N LEU A 43 52.617 -77.203 -6.280 1.00 4.65 N ATOM 681 CA LEU A 43 52.069 -77.234 -4.918 1.00 3.51 C ATOM 682 C LEU A 43 52.217 -75.872 -4.250 1.00 5.56 C ATOM 683 O LEU A 43 53.294 -75.275 -4.250 1.00 4.19 O ATOM 684 CB LEU A 43 52.793 -78.319 -4.112 1.00 3.74 C ATOM 685 CG LEU A 43 52.537 -79.717 -4.694 1.00 6.32 C ATOM 686 CD1 LEU A 43 53.453 -80.720 -3.984 1.00 9.55 C ATOM 687 CD2 LEU A 43 51.073 -80.129 -4.467 1.00 6.41 C ATOM 688 H LEU A 43 53.590 -77.190 -6.405 1.00 0.00 H ATOM 689 HA LEU A 43 51.018 -77.468 -4.962 1.00 0.00 H ATOM 690 HB2 LEU A 43 53.855 -78.118 -4.108 1.00 0.00 H ATOM 691 HB3 LEU A 43 52.408 -78.268 -3.105 1.00 0.00 H ATOM 692 HG LEU A 43 52.757 -79.714 -5.753 1.00 0.00 H ATOM 693 HD11 LEU A 43 53.114 -81.725 -4.188 1.00 0.00 H ATOM 694 HD12 LEU A 43 53.429 -80.541 -2.919 1.00 0.00 H ATOM 695 HD13 LEU A 43 54.463 -80.602 -4.347 1.00 0.00 H ATOM 696 HD21 LEU A 43 50.444 -79.641 -5.190 1.00 0.00 H ATOM 697 HD22 LEU A 43 50.764 -79.846 -3.473 1.00 0.00 H ATOM 698 HD23 LEU A 43 50.978 -81.200 -4.579 1.00 0.00 H ATOM 699 N ILE A 44 51.109 -75.389 -3.684 1.00 4.58 N ATOM 700 CA ILE A 44 51.085 -74.089 -3.005 1.00 5.55 C ATOM 701 C ILE A 44 50.591 -74.243 -1.567 1.00 5.46 C ATOM 702 O ILE A 44 49.626 -74.965 -1.296 1.00 6.04 O ATOM 703 CB ILE A 44 50.149 -73.110 -3.762 1.00 6.80 C ATOM 704 CG1 ILE A 44 50.851 -72.504 -5.009 1.00 10.31 C ATOM 705 CG2 ILE A 44 49.727 -71.951 -2.834 1.00 7.39 C ATOM 706 CD1 ILE A 44 50.613 -73.345 -6.266 1.00 13.90 C ATOM 707 H ILE A 44 50.284 -75.913 -3.732 1.00 0.00 H ATOM 708 HA ILE A 44 52.081 -73.671 -2.978 1.00 0.00 H ATOM 709 HB ILE A 44 49.262 -73.646 -4.072 1.00 0.00 H ATOM 710 HG12 ILE A 44 50.465 -71.508 -5.168 1.00 0.00 H ATOM 711 HG13 ILE A 44 51.905 -72.426 -4.843 1.00 0.00 H ATOM 712 HG21 ILE A 44 48.971 -72.296 -2.145 1.00 0.00 H ATOM 713 HG22 ILE A 44 49.328 -71.139 -3.426 1.00 0.00 H ATOM 714 HG23 ILE A 44 50.588 -71.604 -2.282 1.00 0.00 H ATOM 715 HD11 ILE A 44 50.371 -74.361 -5.992 1.00 0.00 H ATOM 716 HD12 ILE A 44 51.518 -73.343 -6.860 1.00 0.00 H ATOM 717 HD13 ILE A 44 49.803 -72.919 -6.839 1.00 0.00 H ATOM 718 N PHE A 45 51.241 -73.509 -0.663 1.00 6.75 N ATOM 719 CA PHE A 45 50.859 -73.498 0.747 1.00 4.70 C ATOM 720 C PHE A 45 50.941 -72.071 1.272 1.00 6.34 C ATOM 721 O PHE A 45 51.965 -71.403 1.131 1.00 5.45 O ATOM 722 CB PHE A 45 51.759 -74.422 1.570 1.00 5.51 C ATOM 723 CG PHE A 45 51.449 -74.254 3.040 1.00 5.98 C ATOM 724 CD1 PHE A 45 50.450 -75.030 3.639 1.00 5.87 C ATOM 725 CD2 PHE A 45 52.157 -73.317 3.802 1.00 6.86 C ATOM 726 CE1 PHE A 45 50.160 -74.871 4.999 1.00 6.64 C ATOM 727 CE2 PHE A 45 51.868 -73.157 5.163 1.00 6.68 C ATOM 728 CZ PHE A 45 50.869 -73.935 5.761 1.00 6.84 C ATOM 729 H PHE A 45 51.976 -72.936 -0.958 1.00 0.00 H ATOM 730 HA PHE A 45 49.835 -73.838 0.835 1.00 0.00 H ATOM 731 HB2 PHE A 45 51.581 -75.446 1.282 1.00 0.00 H ATOM 732 HB3 PHE A 45 52.790 -74.175 1.393 1.00 0.00 H ATOM 733 HD1 PHE A 45 49.903 -75.750 3.051 1.00 0.00 H ATOM 734 HD2 PHE A 45 52.928 -72.717 3.341 1.00 0.00 H ATOM 735 HE1 PHE A 45 49.390 -75.472 5.461 1.00 0.00 H ATOM 736 HE2 PHE A 45 52.414 -72.434 5.750 1.00 0.00 H ATOM 737 HZ PHE A 45 50.646 -73.813 6.811 1.00 0.00 H ATOM 738 N ALA A 46 49.858 -71.614 1.882 1.00 6.53 N ATOM 739 CA ALA A 46 49.803 -70.271 2.436 1.00 7.15 C ATOM 740 C ALA A 46 50.262 -69.221 1.422 1.00 9.00 C ATOM 741 O ALA A 46 50.913 -68.239 1.779 1.00 11.15 O ATOM 742 CB ALA A 46 50.642 -70.208 3.713 1.00 8.99 C ATOM 743 H ALA A 46 49.078 -72.200 1.976 1.00 0.00 H ATOM 744 HA ALA A 46 48.778 -70.058 2.698 1.00 0.00 H ATOM 745 HB1 ALA A 46 51.689 -70.152 3.454 1.00 0.00 H ATOM 746 HB2 ALA A 46 50.464 -71.095 4.303 1.00 0.00 H ATOM 747 HB3 ALA A 46 50.364 -69.335 4.284 1.00 0.00 H ATOM 748 N GLY A 47 49.858 -69.411 0.164 1.00 9.35 N ATOM 749 CA GLY A 47 50.172 -68.443 -0.887 1.00 11.68 C ATOM 750 C GLY A 47 51.579 -68.574 -1.476 1.00 11.14 C ATOM 751 O GLY A 47 51.942 -67.789 -2.352 1.00 13.93 O ATOM 752 H GLY A 47 49.299 -70.186 -0.051 1.00 0.00 H ATOM 753 HA2 GLY A 47 49.461 -68.548 -1.693 1.00 0.00 H ATOM 754 HA3 GLY A 47 50.067 -67.450 -0.472 1.00 0.00 H ATOM 755 N LYS A 48 52.387 -69.533 -1.005 1.00 10.47 N ATOM 756 CA LYS A 48 53.759 -69.685 -1.522 1.00 8.82 C ATOM 757 C LYS A 48 53.927 -70.989 -2.305 1.00 7.68 C ATOM 758 O LYS A 48 53.447 -72.042 -1.885 1.00 6.47 O ATOM 759 CB LYS A 48 54.753 -69.713 -0.359 1.00 9.74 C ATOM 760 CG LYS A 48 54.563 -68.486 0.536 1.00 14.14 C ATOM 761 CD LYS A 48 55.512 -68.585 1.733 1.00 16.32 C ATOM 762 CE LYS A 48 55.332 -67.363 2.637 1.00 20.04 C ATOM 763 NZ LYS A 48 56.098 -67.561 3.900 1.00 23.92 N ATOM 764 H LYS A 48 52.080 -70.124 -0.291 1.00 0.00 H ATOM 765 HA LYS A 48 54.005 -68.858 -2.172 1.00 0.00 H ATOM 766 HB2 LYS A 48 54.576 -70.621 0.197 1.00 0.00 H ATOM 767 HB3 LYS A 48 55.765 -69.734 -0.736 1.00 0.00 H ATOM 768 HG2 LYS A 48 54.784 -67.590 -0.026 1.00 0.00 H ATOM 769 HG3 LYS A 48 53.543 -68.448 0.888 1.00 0.00 H ATOM 770 HD2 LYS A 48 55.287 -69.485 2.287 1.00 0.00 H ATOM 771 HD3 LYS A 48 56.533 -68.630 1.387 1.00 0.00 H ATOM 772 HE2 LYS A 48 55.697 -66.483 2.128 1.00 0.00 H ATOM 773 HE3 LYS A 48 54.284 -67.237 2.867 1.00 0.00 H ATOM 774 HZ1 LYS A 48 55.545 -68.151 4.553 1.00 0.00 H ATOM 775 HZ2 LYS A 48 56.285 -66.636 4.339 1.00 0.00 H ATOM 776 HZ3 LYS A 48 56.999 -68.034 3.689 1.00 0.00 H ATOM 777 N GLN A 49 54.651 -70.915 -3.424 1.00 8.89 N ATOM 778 CA GLN A 49 54.915 -72.107 -4.227 1.00 7.18 C ATOM 779 C GLN A 49 56.036 -72.893 -3.557 1.00 8.23 C ATOM 780 O GLN A 49 57.086 -72.338 -3.233 1.00 9.70 O ATOM 781 CB GLN A 49 55.315 -71.710 -5.648 1.00 11.67 C ATOM 782 CG GLN A 49 54.111 -71.094 -6.363 1.00 15.82 C ATOM 783 CD GLN A 49 54.548 -70.470 -7.685 1.00 20.21 C ATOM 784 OE1 GLN A 49 55.628 -69.884 -7.769 1.00 23.23 O ATOM 785 NE2 GLN A 49 53.764 -70.552 -8.725 1.00 20.67 N ATOM 786 H GLN A 49 55.039 -70.058 -3.701 1.00 0.00 H ATOM 787 HA GLN A 49 54.029 -72.722 -4.260 1.00 0.00 H ATOM 788 HB2 GLN A 49 56.120 -70.993 -5.609 1.00 0.00 H ATOM 789 HB3 GLN A 49 55.636 -72.588 -6.187 1.00 0.00 H ATOM 790 HG2 GLN A 49 53.382 -71.865 -6.559 1.00 0.00 H ATOM 791 HG3 GLN A 49 53.671 -70.334 -5.736 1.00 0.00 H ATOM 792 HE21 GLN A 49 52.902 -71.013 -8.653 1.00 0.00 H ATOM 793 HE22 GLN A 49 54.038 -70.153 -9.577 1.00 0.00 H ATOM 794 N LEU A 50 55.806 -74.182 -3.340 1.00 6.51 N ATOM 795 CA LEU A 50 56.804 -75.031 -2.694 1.00 7.41 C ATOM 796 C LEU A 50 57.782 -75.613 -3.718 1.00 8.27 C ATOM 797 O LEU A 50 57.380 -76.049 -4.797 1.00 8.34 O ATOM 798 CB LEU A 50 56.101 -76.169 -1.954 1.00 7.13 C ATOM 799 CG LEU A 50 55.014 -75.597 -1.038 1.00 7.53 C ATOM 800 CD1 LEU A 50 54.264 -76.751 -0.364 1.00 8.14 C ATOM 801 CD2 LEU A 50 55.650 -74.695 0.030 1.00 9.11 C ATOM 802 H LEU A 50 54.947 -74.568 -3.609 1.00 0.00 H ATOM 803 HA LEU A 50 57.359 -74.451 -1.971 1.00 0.00 H ATOM 804 HB2 LEU A 50 55.655 -76.852 -2.662 1.00 0.00 H ATOM 805 HB3 LEU A 50 56.828 -76.700 -1.365 1.00 0.00 H ATOM 806 HG LEU A 50 54.324 -75.021 -1.637 1.00 0.00 H ATOM 807 HD11 LEU A 50 53.341 -76.381 0.056 1.00 0.00 H ATOM 808 HD12 LEU A 50 54.875 -77.168 0.422 1.00 0.00 H ATOM 809 HD13 LEU A 50 54.045 -77.516 -1.095 1.00 0.00 H ATOM 810 HD21 LEU A 50 54.991 -74.613 0.880 1.00 0.00 H ATOM 811 HD22 LEU A 50 55.821 -73.713 -0.383 1.00 0.00 H ATOM 812 HD23 LEU A 50 56.588 -75.117 0.349 1.00 0.00 H ATOM 813 N GLU A 51 59.076 -75.603 -3.371 1.00 9.43 N ATOM 814 CA GLU A 51 60.108 -76.123 -4.282 1.00 11.90 C ATOM 815 C GLU A 51 60.371 -77.611 -4.052 1.00 11.49 C ATOM 816 O GLU A 51 60.184 -78.129 -2.951 1.00 9.88 O ATOM 817 CB GLU A 51 61.408 -75.331 -4.129 1.00 16.56 C ATOM 818 CG GLU A 51 61.218 -73.922 -4.693 1.00 26.06 C ATOM 819 CD GLU A 51 62.507 -73.121 -4.546 1.00 29.86 C ATOM 820 OE1 GLU A 51 63.372 -73.558 -3.805 1.00 32.13 O ATOM 821 OE2 GLU A 51 62.613 -72.083 -5.178 1.00 33.44 O ATOM 822 H GLU A 51 59.341 -75.228 -2.507 1.00 0.00 H ATOM 823 HA GLU A 51 59.746 -76.013 -5.295 1.00 0.00 H ATOM 824 HB2 GLU A 51 61.672 -75.276 -3.083 1.00 0.00 H ATOM 825 HB3 GLU A 51 62.196 -75.826 -4.676 1.00 0.00 H ATOM 826 HG2 GLU A 51 60.962 -74.003 -5.739 1.00 0.00 H ATOM 827 HG3 GLU A 51 60.417 -73.415 -4.175 1.00 0.00 H ATOM 828 N ASP A 52 60.761 -78.296 -5.134 1.00 12.71 N ATOM 829 CA ASP A 52 60.998 -79.739 -5.083 1.00 16.56 C ATOM 830 C ASP A 52 62.236 -80.122 -4.254 1.00 15.83 C ATOM 831 O ASP A 52 62.357 -81.269 -3.826 1.00 17.21 O ATOM 832 CB ASP A 52 61.134 -80.285 -6.505 1.00 21.05 C ATOM 833 CG ASP A 52 59.796 -80.184 -7.221 1.00 25.12 C ATOM 834 OD1 ASP A 52 58.884 -79.617 -6.646 1.00 28.37 O ATOM 835 OD2 ASP A 52 59.702 -80.678 -8.333 1.00 25.82 O ATOM 836 H ASP A 52 60.857 -77.841 -5.989 1.00 0.00 H ATOM 837 HA ASP A 52 60.155 -80.212 -4.625 1.00 0.00 H ATOM 838 HB2 ASP A 52 61.875 -79.725 -7.050 1.00 0.00 H ATOM 839 HB3 ASP A 52 61.422 -81.316 -6.456 1.00 0.00 H ATOM 840 N GLY A 53 63.154 -79.183 -4.035 1.00 15.00 N ATOM 841 CA GLY A 53 64.375 -79.475 -3.261 1.00 11.77 C ATOM 842 C GLY A 53 64.233 -79.133 -1.769 1.00 11.10 C ATOM 843 O GLY A 53 65.196 -79.267 -1.013 1.00 11.25 O ATOM 844 H GLY A 53 63.021 -78.284 -4.402 1.00 0.00 H ATOM 845 HA2 GLY A 53 64.612 -80.527 -3.351 1.00 0.00 H ATOM 846 HA3 GLY A 53 65.188 -78.899 -3.678 1.00 0.00 H ATOM 847 N ARG A 54 63.050 -78.704 -1.346 1.00 8.53 N ATOM 848 CA ARG A 54 62.826 -78.360 0.076 1.00 9.05 C ATOM 849 C ARG A 54 61.888 -79.376 0.759 1.00 8.96 C ATOM 850 O ARG A 54 61.221 -80.163 0.086 1.00 11.60 O ATOM 851 CB ARG A 54 62.211 -76.962 0.161 1.00 7.97 C ATOM 852 CG ARG A 54 63.154 -75.874 -0.389 1.00 9.62 C ATOM 853 CD ARG A 54 64.523 -75.911 0.300 1.00 12.20 C ATOM 854 NE ARG A 54 65.232 -74.657 0.067 1.00 18.23 N ATOM 855 CZ ARG A 54 66.528 -74.539 0.342 1.00 22.08 C ATOM 856 NH1 ARG A 54 67.024 -75.108 1.407 1.00 25.50 N ATOM 857 NH2 ARG A 54 67.304 -73.854 -0.452 1.00 23.38 N ATOM 858 H ARG A 54 62.306 -78.621 -1.986 1.00 0.00 H ATOM 859 HA ARG A 54 63.764 -78.370 0.606 1.00 0.00 H ATOM 860 HB2 ARG A 54 61.311 -76.955 -0.427 1.00 0.00 H ATOM 861 HB3 ARG A 54 61.969 -76.739 1.190 1.00 0.00 H ATOM 862 HG2 ARG A 54 63.262 -75.972 -1.458 1.00 0.00 H ATOM 863 HG3 ARG A 54 62.699 -74.912 -0.200 1.00 0.00 H ATOM 864 HD2 ARG A 54 64.382 -76.045 1.361 1.00 0.00 H ATOM 865 HD3 ARG A 54 65.112 -76.728 -0.091 1.00 0.00 H ATOM 866 HE ARG A 54 64.745 -73.889 -0.298 1.00 0.00 H ATOM 867 HH11 ARG A 54 66.429 -75.633 2.016 1.00 0.00 H ATOM 868 HH12 ARG A 54 67.999 -75.021 1.612 1.00 0.00 H ATOM 869 HH21 ARG A 54 66.925 -73.418 -1.268 1.00 0.00 H ATOM 870 HH22 ARG A 54 68.279 -73.767 -0.246 1.00 0.00 H ATOM 871 N THR A 55 61.847 -79.352 2.111 1.00 9.05 N ATOM 872 CA THR A 55 60.985 -80.275 2.883 1.00 9.03 C ATOM 873 C THR A 55 59.773 -79.565 3.487 1.00 8.15 C ATOM 874 O THR A 55 59.708 -78.339 3.546 1.00 5.91 O ATOM 875 CB THR A 55 61.734 -80.919 4.059 1.00 11.15 C ATOM 876 OG1 THR A 55 62.135 -79.915 4.979 1.00 11.95 O ATOM 877 CG2 THR A 55 62.965 -81.680 3.558 1.00 11.71 C ATOM 878 H THR A 55 62.400 -78.700 2.586 1.00 0.00 H ATOM 879 HA THR A 55 60.633 -81.055 2.240 1.00 0.00 H ATOM 880 HB THR A 55 61.068 -81.617 4.545 1.00 0.00 H ATOM 881 HG1 THR A 55 62.413 -80.350 5.789 1.00 0.00 H ATOM 882 HG21 THR A 55 63.775 -80.987 3.390 1.00 0.00 H ATOM 883 HG22 THR A 55 62.726 -82.188 2.635 1.00 0.00 H ATOM 884 HG23 THR A 55 63.262 -82.410 4.302 1.00 0.00 H ATOM 885 N LEU A 56 58.826 -80.382 3.961 1.00 6.91 N ATOM 886 CA LEU A 56 57.612 -79.861 4.603 1.00 8.29 C ATOM 887 C LEU A 56 57.962 -79.023 5.833 1.00 8.05 C ATOM 888 O LEU A 56 57.360 -77.973 6.057 1.00 10.17 O ATOM 889 CB LEU A 56 56.690 -81.007 5.048 1.00 6.60 C ATOM 890 CG LEU A 56 56.242 -81.852 3.849 1.00 7.73 C ATOM 891 CD1 LEU A 56 55.504 -83.089 4.365 1.00 9.85 C ATOM 892 CD2 LEU A 56 55.291 -81.049 2.952 1.00 8.64 C ATOM 893 H LEU A 56 58.950 -81.354 3.872 1.00 0.00 H ATOM 894 HA LEU A 56 57.077 -79.228 3.922 1.00 0.00 H ATOM 895 HB2 LEU A 56 57.225 -81.640 5.741 1.00 0.00 H ATOM 896 HB3 LEU A 56 55.821 -80.594 5.538 1.00 0.00 H ATOM 897 HG LEU A 56 57.111 -82.170 3.293 1.00 0.00 H ATOM 898 HD11 LEU A 56 56.185 -83.706 4.933 1.00 0.00 H ATOM 899 HD12 LEU A 56 55.120 -83.654 3.528 1.00 0.00 H ATOM 900 HD13 LEU A 56 54.684 -82.782 4.998 1.00 0.00 H ATOM 901 HD21 LEU A 56 54.558 -80.546 3.566 1.00 0.00 H ATOM 902 HD22 LEU A 56 54.788 -81.718 2.271 1.00 0.00 H ATOM 903 HD23 LEU A 56 55.844 -80.321 2.390 1.00 0.00 H ATOM 904 N SER A 57 58.914 -79.492 6.651 1.00 8.92 N ATOM 905 CA SER A 57 59.264 -78.746 7.859 1.00 9.00 C ATOM 906 C SER A 57 59.807 -77.359 7.533 1.00 9.44 C ATOM 907 O SER A 57 59.645 -76.424 8.316 1.00 10.91 O ATOM 908 CB SER A 57 60.273 -79.502 8.722 1.00 10.32 C ATOM 909 OG SER A 57 61.462 -79.712 7.970 1.00 13.59 O ATOM 910 H SER A 57 59.352 -80.341 6.469 1.00 0.00 H ATOM 911 HA SER A 57 58.360 -78.612 8.434 1.00 0.00 H ATOM 912 HB2 SER A 57 60.502 -78.895 9.581 1.00 0.00 H ATOM 913 HB3 SER A 57 59.845 -80.453 9.010 1.00 0.00 H ATOM 914 HG SER A 57 61.602 -80.658 7.894 1.00 0.00 H ATOM 915 N ASP A 58 60.452 -77.228 6.389 1.00 9.11 N ATOM 916 CA ASP A 58 61.013 -75.940 5.999 1.00 7.91 C ATOM 917 C ASP A 58 59.907 -74.902 5.841 1.00 9.12 C ATOM 918 O ASP A 58 60.137 -73.707 6.028 1.00 8.61 O ATOM 919 CB ASP A 58 61.782 -76.080 4.682 1.00 8.41 C ATOM 920 CG ASP A 58 63.044 -76.909 4.899 1.00 11.50 C ATOM 921 OD1 ASP A 58 63.623 -76.802 5.967 1.00 10.05 O ATOM 922 OD2 ASP A 58 63.410 -77.643 3.995 1.00 11.70 O ATOM 923 H ASP A 58 60.567 -78.010 5.803 1.00 0.00 H ATOM 924 HA ASP A 58 61.696 -75.609 6.766 1.00 0.00 H ATOM 925 HB2 ASP A 58 61.157 -76.558 3.944 1.00 0.00 H ATOM 926 HB3 ASP A 58 62.058 -75.102 4.318 1.00 0.00 H ATOM 927 N TYR A 59 58.700 -75.360 5.493 1.00 7.97 N ATOM 928 CA TYR A 59 57.562 -74.452 5.310 1.00 8.45 C ATOM 929 C TYR A 59 56.652 -74.437 6.535 1.00 10.98 C ATOM 930 O TYR A 59 55.525 -73.945 6.471 1.00 12.95 O ATOM 931 CB TYR A 59 56.731 -74.857 4.098 1.00 7.94 C ATOM 932 CG TYR A 59 57.550 -74.662 2.850 1.00 6.91 C ATOM 933 CD1 TYR A 59 57.646 -73.399 2.255 1.00 4.59 C ATOM 934 CD2 TYR A 59 58.218 -75.753 2.291 1.00 6.98 C ATOM 935 CE1 TYR A 59 58.413 -73.231 1.096 1.00 5.39 C ATOM 936 CE2 TYR A 59 58.981 -75.588 1.138 1.00 6.52 C ATOM 937 CZ TYR A 59 59.081 -74.328 0.536 1.00 6.76 C ATOM 938 OH TYR A 59 59.839 -74.167 -0.606 1.00 7.63 O ATOM 939 H TYR A 59 58.570 -76.324 5.366 1.00 0.00 H ATOM 940 HA TYR A 59 57.932 -73.446 5.170 1.00 0.00 H ATOM 941 HB2 TYR A 59 56.443 -75.896 4.174 1.00 0.00 H ATOM 942 HB3 TYR A 59 55.849 -74.237 4.057 1.00 0.00 H ATOM 943 HD1 TYR A 59 57.129 -72.555 2.689 1.00 0.00 H ATOM 944 HD2 TYR A 59 58.143 -76.727 2.753 1.00 0.00 H ATOM 945 HE1 TYR A 59 58.489 -72.258 0.634 1.00 0.00 H ATOM 946 HE2 TYR A 59 59.485 -76.432 0.711 1.00 0.00 H ATOM 947 HH TYR A 59 59.619 -73.316 -0.991 1.00 0.00 H ATOM 948 N ASN A 60 57.146 -74.969 7.654 1.00 12.38 N ATOM 949 CA ASN A 60 56.396 -75.018 8.903 1.00 13.94 C ATOM 950 C ASN A 60 54.994 -75.592 8.708 1.00 14.16 C ATOM 951 O ASN A 60 54.036 -75.131 9.329 1.00 14.26 O ATOM 952 CB ASN A 60 56.303 -73.623 9.524 1.00 19.23 C ATOM 953 CG ASN A 60 57.672 -73.189 10.039 1.00 22.65 C ATOM 954 OD1 ASN A 60 58.530 -74.029 10.307 1.00 25.45 O ATOM 955 ND2 ASN A 60 57.931 -71.917 10.190 1.00 24.09 N ATOM 956 H ASN A 60 58.046 -75.340 7.642 1.00 0.00 H ATOM 957 HA ASN A 60 56.934 -75.661 9.584 1.00 0.00 H ATOM 958 HB2 ASN A 60 55.962 -72.921 8.777 1.00 0.00 H ATOM 959 HB3 ASN A 60 55.602 -73.641 10.345 1.00 0.00 H ATOM 960 HD21 ASN A 60 57.248 -71.249 9.973 1.00 0.00 H ATOM 961 HD22 ASN A 60 58.808 -71.632 10.522 1.00 0.00 H ATOM 962 N ILE A 61 54.883 -76.617 7.868 1.00 11.08 N ATOM 963 CA ILE A 61 53.591 -77.263 7.635 1.00 11.78 C ATOM 964 C ILE A 61 53.341 -78.247 8.777 1.00 13.74 C ATOM 965 O ILE A 61 54.183 -79.097 9.065 1.00 14.60 O ATOM 966 CB ILE A 61 53.605 -77.942 6.257 1.00 11.80 C ATOM 967 CG1 ILE A 61 53.685 -76.853 5.186 1.00 11.56 C ATOM 968 CG2 ILE A 61 52.328 -78.757 6.048 1.00 13.29 C ATOM 969 CD1 ILE A 61 53.941 -77.472 3.810 1.00 11.42 C ATOM 970 H ILE A 61 55.685 -76.965 7.424 1.00 0.00 H ATOM 971 HA ILE A 61 52.814 -76.510 7.659 1.00 0.00 H ATOM 972 HB ILE A 61 54.468 -78.588 6.185 1.00 0.00 H ATOM 973 HG12 ILE A 61 52.753 -76.307 5.163 1.00 0.00 H ATOM 974 HG13 ILE A 61 54.489 -76.174 5.427 1.00 0.00 H ATOM 975 HG21 ILE A 61 52.364 -79.241 5.082 1.00 0.00 H ATOM 976 HG22 ILE A 61 51.480 -78.096 6.085 1.00 0.00 H ATOM 977 HG23 ILE A 61 52.239 -79.506 6.821 1.00 0.00 H ATOM 978 HD11 ILE A 61 54.971 -77.793 3.745 1.00 0.00 H ATOM 979 HD12 ILE A 61 53.744 -76.738 3.042 1.00 0.00 H ATOM 980 HD13 ILE A 61 53.290 -78.323 3.669 1.00 0.00 H ATOM 981 N GLN A 62 52.198 -78.096 9.465 1.00 13.97 N ATOM 982 CA GLN A 62 51.862 -78.937 10.623 1.00 15.52 C ATOM 983 C GLN A 62 50.760 -79.951 10.304 1.00 13.94 C ATOM 984 O GLN A 62 50.130 -79.901 9.247 1.00 12.15 O ATOM 985 CB GLN A 62 51.409 -78.026 11.764 1.00 19.53 C ATOM 986 CG GLN A 62 52.607 -77.236 12.296 1.00 26.38 C ATOM 987 CD GLN A 62 52.162 -76.318 13.429 1.00 30.61 C ATOM 988 OE1 GLN A 62 51.013 -75.876 13.456 1.00 33.23 O ATOM 989 NE2 GLN A 62 53.007 -76.001 14.371 1.00 32.71 N ATOM 990 H GLN A 62 51.583 -77.379 9.209 1.00 0.00 H ATOM 991 HA GLN A 62 52.748 -79.478 10.920 1.00 0.00 H ATOM 992 HB2 GLN A 62 50.659 -77.340 11.398 1.00 0.00 H ATOM 993 HB3 GLN A 62 50.992 -78.624 12.560 1.00 0.00 H ATOM 994 HG2 GLN A 62 53.353 -77.925 12.665 1.00 0.00 H ATOM 995 HG3 GLN A 62 53.029 -76.643 11.499 1.00 0.00 H ATOM 996 HE21 GLN A 62 53.922 -76.351 14.348 1.00 0.00 H ATOM 997 HE22 GLN A 62 52.727 -75.412 15.103 1.00 0.00 H ATOM 998 N LYS A 63 50.570 -80.889 11.233 1.00 11.73 N ATOM 999 CA LYS A 63 49.569 -81.933 11.027 1.00 11.97 C ATOM 1000 C LYS A 63 48.202 -81.353 10.662 1.00 10.41 C ATOM 1001 O LYS A 63 47.781 -80.321 11.185 1.00 9.59 O ATOM 1002 CB LYS A 63 49.402 -82.839 12.250 1.00 13.73 C ATOM 1003 CG LYS A 63 48.985 -81.993 13.453 1.00 16.98 C ATOM 1004 CD LYS A 63 49.060 -82.843 14.723 1.00 20.19 C ATOM 1005 CE LYS A 63 48.423 -82.082 15.887 1.00 23.42 C ATOM 1006 NZ LYS A 63 48.301 -82.988 17.064 1.00 25.97 N ATOM 1007 H LYS A 63 51.133 -80.895 12.032 1.00 0.00 H ATOM 1008 HA LYS A 63 49.903 -82.560 10.211 1.00 0.00 H ATOM 1009 HB2 LYS A 63 48.641 -83.578 12.047 1.00 0.00 H ATOM 1010 HB3 LYS A 63 50.337 -83.334 12.471 1.00 0.00 H ATOM 1011 HG2 LYS A 63 49.650 -81.146 13.546 1.00 0.00 H ATOM 1012 HG3 LYS A 63 47.973 -81.643 13.315 1.00 0.00 H ATOM 1013 HD2 LYS A 63 48.530 -83.771 14.566 1.00 0.00 H ATOM 1014 HD3 LYS A 63 50.093 -83.053 14.956 1.00 0.00 H ATOM 1015 HE2 LYS A 63 49.044 -81.237 16.147 1.00 0.00 H ATOM 1016 HE3 LYS A 63 47.442 -81.733 15.598 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 48.001 -82.441 17.895 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 49.223 -83.433 17.254 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 47.596 -83.725 16.863 1.00 0.00 H ATOM 1020 N GLU A 64 47.535 -82.036 9.737 1.00 10.04 N ATOM 1021 CA GLU A 64 46.220 -81.637 9.235 1.00 10.94 C ATOM 1022 C GLU A 64 46.278 -80.342 8.433 1.00 9.74 C ATOM 1023 O GLU A 64 45.259 -79.674 8.256 1.00 9.42 O ATOM 1024 CB GLU A 64 45.142 -81.491 10.321 1.00 18.31 C ATOM 1025 CG GLU A 64 44.960 -82.820 11.074 1.00 24.16 C ATOM 1026 CD GLU A 64 44.758 -83.986 10.110 1.00 29.00 C ATOM 1027 OE1 GLU A 64 45.747 -84.587 9.722 1.00 31.72 O ATOM 1028 OE2 GLU A 64 43.617 -84.269 9.785 1.00 32.61 O ATOM 1029 H GLU A 64 47.950 -82.842 9.362 1.00 0.00 H ATOM 1030 HA GLU A 64 45.889 -82.366 8.514 1.00 0.00 H ATOM 1031 HB2 GLU A 64 45.442 -80.729 11.028 1.00 0.00 H ATOM 1032 HB3 GLU A 64 44.212 -81.209 9.852 1.00 0.00 H ATOM 1033 HG2 GLU A 64 45.832 -83.004 11.684 1.00 0.00 H ATOM 1034 HG3 GLU A 64 44.104 -82.755 11.730 1.00 0.00 H ATOM 1035 N SER A 65 47.441 -80.026 7.885 1.00 6.85 N ATOM 1036 CA SER A 65 47.584 -78.857 7.029 1.00 6.90 C ATOM 1037 C SER A 65 47.006 -79.194 5.663 1.00 4.72 C ATOM 1038 O SER A 65 47.032 -80.349 5.237 1.00 3.91 O ATOM 1039 CB SER A 65 49.054 -78.479 6.899 1.00 7.28 C ATOM 1040 OG SER A 65 49.510 -77.912 8.120 1.00 10.56 O ATOM 1041 H SER A 65 48.208 -80.616 8.040 1.00 0.00 H ATOM 1042 HA SER A 65 47.035 -78.021 7.437 1.00 0.00 H ATOM 1043 HB2 SER A 65 49.630 -79.364 6.686 1.00 0.00 H ATOM 1044 HB3 SER A 65 49.170 -77.774 6.086 1.00 0.00 H ATOM 1045 HG SER A 65 49.390 -78.565 8.814 1.00 0.00 H ATOM 1046 N THR A 66 46.485 -78.177 4.970 1.00 4.48 N ATOM 1047 CA THR A 66 45.904 -78.366 3.641 1.00 3.80 C ATOM 1048 C THR A 66 46.789 -77.706 2.584 1.00 4.60 C ATOM 1049 O THR A 66 47.089 -76.515 2.656 1.00 5.33 O ATOM 1050 CB THR A 66 44.504 -77.750 3.582 1.00 2.85 C ATOM 1051 OG1 THR A 66 43.672 -78.376 4.548 1.00 2.15 O ATOM 1052 CG2 THR A 66 43.909 -77.953 2.187 1.00 3.40 C ATOM 1053 H THR A 66 46.496 -77.278 5.356 1.00 0.00 H ATOM 1054 HA THR A 66 45.832 -79.426 3.415 1.00 0.00 H ATOM 1055 HB THR A 66 44.569 -76.692 3.789 1.00 0.00 H ATOM 1056 HG1 THR A 66 44.126 -78.349 5.393 1.00 0.00 H ATOM 1057 HG21 THR A 66 42.848 -77.755 2.217 1.00 0.00 H ATOM 1058 HG22 THR A 66 44.077 -78.972 1.869 1.00 0.00 H ATOM 1059 HG23 THR A 66 44.382 -77.276 1.492 1.00 0.00 H ATOM 1060 N LEU A 67 47.167 -78.499 1.586 1.00 4.17 N ATOM 1061 CA LEU A 67 47.983 -78.034 0.466 1.00 3.85 C ATOM 1062 C LEU A 67 47.064 -77.877 -0.739 1.00 3.80 C ATOM 1063 O LEU A 67 46.001 -78.494 -0.813 1.00 5.54 O ATOM 1064 CB LEU A 67 49.079 -79.077 0.160 1.00 7.18 C ATOM 1065 CG LEU A 67 50.360 -78.761 0.932 1.00 9.67 C ATOM 1066 CD1 LEU A 67 50.082 -78.750 2.437 1.00 8.12 C ATOM 1067 CD2 LEU A 67 51.423 -79.819 0.614 1.00 11.66 C ATOM 1068 H LEU A 67 46.861 -79.428 1.576 1.00 0.00 H ATOM 1069 HA LEU A 67 48.426 -77.077 0.705 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.726 -80.052 0.455 1.00 0.00 H ATOM 1071 HB3 LEU A 67 49.298 -79.083 -0.899 1.00 0.00 H ATOM 1072 HG LEU A 67 50.718 -77.801 0.622 1.00 0.00 H ATOM 1073 HD11 LEU A 67 51.002 -78.558 2.970 1.00 0.00 H ATOM 1074 HD12 LEU A 67 49.686 -79.709 2.737 1.00 0.00 H ATOM 1075 HD13 LEU A 67 49.368 -77.978 2.667 1.00 0.00 H ATOM 1076 HD21 LEU A 67 50.972 -80.799 0.617 1.00 0.00 H ATOM 1077 HD22 LEU A 67 52.207 -79.780 1.357 1.00 0.00 H ATOM 1078 HD23 LEU A 67 51.845 -79.620 -0.361 1.00 0.00 H ATOM 1079 N HIS A 68 47.493 -77.046 -1.693 1.00 2.94 N ATOM 1080 CA HIS A 68 46.730 -76.804 -2.915 1.00 4.17 C ATOM 1081 C HIS A 68 47.534 -77.297 -4.114 1.00 5.32 C ATOM 1082 O HIS A 68 48.719 -76.985 -4.248 1.00 7.70 O ATOM 1083 CB HIS A 68 46.448 -75.307 -3.064 1.00 5.57 C ATOM 1084 CG HIS A 68 45.499 -74.862 -1.986 1.00 9.95 C ATOM 1085 ND1 HIS A 68 45.943 -74.404 -0.756 1.00 13.74 N ATOM 1086 CD2 HIS A 68 44.128 -74.793 -1.940 1.00 12.79 C ATOM 1087 CE1 HIS A 68 44.859 -74.082 -0.027 1.00 14.75 C ATOM 1088 NE2 HIS A 68 43.726 -74.300 -0.702 1.00 16.30 N ATOM 1089 H HIS A 68 48.348 -76.586 -1.581 1.00 0.00 H ATOM 1090 HA HIS A 68 45.794 -77.345 -2.870 1.00 0.00 H ATOM 1091 HB2 HIS A 68 47.375 -74.759 -2.973 1.00 0.00 H ATOM 1092 HB3 HIS A 68 46.015 -75.116 -4.034 1.00 0.00 H ATOM 1093 HD1 HIS A 68 46.877 -74.331 -0.468 1.00 0.00 H ATOM 1094 HD2 HIS A 68 43.463 -75.075 -2.743 1.00 0.00 H ATOM 1095 HE1 HIS A 68 44.899 -73.695 0.980 1.00 0.00 H ATOM 1096 N LEU A 69 46.884 -78.069 -4.984 1.00 5.29 N ATOM 1097 CA LEU A 69 47.535 -78.613 -6.179 1.00 3.97 C ATOM 1098 C LEU A 69 47.060 -77.843 -7.410 1.00 5.07 C ATOM 1099 O LEU A 69 45.860 -77.652 -7.604 1.00 4.34 O ATOM 1100 CB LEU A 69 47.164 -80.101 -6.339 1.00 6.08 C ATOM 1101 CG LEU A 69 47.818 -80.731 -7.578 1.00 7.37 C ATOM 1102 CD1 LEU A 69 49.317 -80.926 -7.353 1.00 6.87 C ATOM 1103 CD2 LEU A 69 47.170 -82.093 -7.846 1.00 9.96 C ATOM 1104 H LEU A 69 45.944 -78.282 -4.820 1.00 0.00 H ATOM 1105 HA LEU A 69 48.606 -78.509 -6.098 1.00 0.00 H ATOM 1106 HB2 LEU A 69 47.483 -80.638 -5.459 1.00 0.00 H ATOM 1107 HB3 LEU A 69 46.091 -80.185 -6.428 1.00 0.00 H ATOM 1108 HG LEU A 69 47.666 -80.095 -8.429 1.00 0.00 H ATOM 1109 HD11 LEU A 69 49.706 -81.583 -8.111 1.00 0.00 H ATOM 1110 HD12 LEU A 69 49.484 -81.366 -6.382 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.821 -79.974 -7.413 1.00 0.00 H ATOM 1112 HD21 LEU A 69 47.372 -82.757 -7.019 1.00 0.00 H ATOM 1113 HD22 LEU A 69 47.578 -82.514 -8.753 1.00 0.00 H ATOM 1114 HD23 LEU A 69 46.103 -81.969 -7.956 1.00 0.00 H ATOM 1115 N VAL A 70 48.013 -77.414 -8.260 1.00 4.29 N ATOM 1116 CA VAL A 70 47.733 -76.683 -9.496 1.00 6.26 C ATOM 1117 C VAL A 70 48.315 -77.484 -10.655 1.00 9.22 C ATOM 1118 O VAL A 70 49.438 -77.979 -10.593 1.00 9.36 O ATOM 1119 CB VAL A 70 48.377 -75.291 -9.414 1.00 8.69 C ATOM 1120 CG1 VAL A 70 48.673 -74.714 -10.809 1.00 9.76 C ATOM 1121 CG2 VAL A 70 47.459 -74.329 -8.677 1.00 8.54 C ATOM 1122 H VAL A 70 48.944 -77.606 -8.058 1.00 0.00 H ATOM 1123 HA VAL A 70 46.672 -76.599 -9.629 1.00 0.00 H ATOM 1124 HB VAL A 70 49.275 -75.384 -8.846 1.00 0.00 H ATOM 1125 HG11 VAL A 70 49.485 -75.257 -11.266 1.00 0.00 H ATOM 1126 HG12 VAL A 70 48.945 -73.673 -10.717 1.00 0.00 H ATOM 1127 HG13 VAL A 70 47.791 -74.801 -11.427 1.00 0.00 H ATOM 1128 HG21 VAL A 70 46.566 -74.165 -9.257 1.00 0.00 H ATOM 1129 HG22 VAL A 70 47.981 -73.392 -8.537 1.00 0.00 H ATOM 1130 HG23 VAL A 70 47.203 -74.746 -7.717 1.00 0.00 H ATOM 1131 N LEU A 71 47.527 -77.593 -11.708 1.00 12.71 N ATOM 1132 CA LEU A 71 47.930 -78.321 -12.913 1.00 16.06 C ATOM 1133 C LEU A 71 48.406 -77.346 -13.985 1.00 18.09 C ATOM 1134 O LEU A 71 47.722 -76.372 -14.298 1.00 19.26 O ATOM 1135 CB LEU A 71 46.746 -79.128 -13.452 1.00 17.10 C ATOM 1136 CG LEU A 71 46.270 -80.133 -12.394 1.00 19.37 C ATOM 1137 CD1 LEU A 71 44.976 -80.795 -12.878 1.00 17.51 C ATOM 1138 CD2 LEU A 71 47.347 -81.211 -12.160 1.00 19.57 C ATOM 1139 H LEU A 71 46.654 -77.160 -11.679 1.00 0.00 H ATOM 1140 HA LEU A 71 48.738 -78.999 -12.675 1.00 0.00 H ATOM 1141 HB2 LEU A 71 45.937 -78.453 -13.693 1.00 0.00 H ATOM 1142 HB3 LEU A 71 47.047 -79.658 -14.343 1.00 0.00 H ATOM 1143 HG LEU A 71 46.077 -79.610 -11.468 1.00 0.00 H ATOM 1144 HD11 LEU A 71 44.166 -80.083 -12.826 1.00 0.00 H ATOM 1145 HD12 LEU A 71 44.749 -81.644 -12.250 1.00 0.00 H ATOM 1146 HD13 LEU A 71 45.100 -81.126 -13.899 1.00 0.00 H ATOM 1147 HD21 LEU A 71 48.072 -80.845 -11.447 1.00 0.00 H ATOM 1148 HD22 LEU A 71 47.844 -81.443 -13.090 1.00 0.00 H ATOM 1149 HD23 LEU A 71 46.887 -82.107 -11.768 1.00 0.00 H ATOM 1150 N ARG A 72 49.580 -77.617 -14.552 1.00 21.47 N ATOM 1151 CA ARG A 72 50.142 -76.761 -15.598 1.00 25.83 C ATOM 1152 C ARG A 72 50.005 -77.440 -16.958 1.00 27.74 C ATOM 1153 O ARG A 72 50.982 -77.944 -17.512 1.00 30.65 O ATOM 1154 CB ARG A 72 51.618 -76.502 -15.301 1.00 28.49 C ATOM 1155 CG ARG A 72 52.161 -75.466 -16.284 1.00 31.79 C ATOM 1156 CD ARG A 72 53.635 -75.212 -15.980 1.00 34.05 C ATOM 1157 NE ARG A 72 54.129 -74.087 -16.766 1.00 35.08 N ATOM 1158 CZ ARG A 72 55.290 -73.506 -16.479 1.00 34.67 C ATOM 1159 NH1 ARG A 72 56.313 -74.231 -16.118 1.00 35.02 N ATOM 1160 NH2 ARG A 72 55.406 -72.209 -16.560 1.00 34.97 N ATOM 1161 H ARG A 72 50.078 -78.410 -14.264 1.00 0.00 H ATOM 1162 HA ARG A 72 49.622 -75.815 -15.620 1.00 0.00 H ATOM 1163 HB2 ARG A 72 51.722 -76.132 -14.291 1.00 0.00 H ATOM 1164 HB3 ARG A 72 52.173 -77.422 -15.407 1.00 0.00 H ATOM 1165 HG2 ARG A 72 52.057 -75.837 -17.293 1.00 0.00 H ATOM 1166 HG3 ARG A 72 51.609 -74.544 -16.179 1.00 0.00 H ATOM 1167 HD2 ARG A 72 53.747 -74.989 -14.930 1.00 0.00 H ATOM 1168 HD3 ARG A 72 54.205 -76.098 -16.219 1.00 0.00 H ATOM 1169 HE ARG A 72 53.596 -73.754 -17.517 1.00 0.00 H ATOM 1170 HH11 ARG A 72 56.224 -75.225 -16.057 1.00 0.00 H ATOM 1171 HH12 ARG A 72 57.185 -73.793 -15.903 1.00 0.00 H ATOM 1172 HH21 ARG A 72 54.622 -71.653 -16.837 1.00 0.00 H ATOM 1173 HH22 ARG A 72 56.278 -71.770 -16.344 1.00 0.00 H ATOM 1174 N LEU A 73 48.779 -77.455 -17.491 0.45 28.93 N ATOM 1175 CA LEU A 73 48.510 -78.083 -18.790 0.45 30.76 C ATOM 1176 C LEU A 73 47.838 -77.086 -19.729 0.45 32.18 C ATOM 1177 O LEU A 73 47.247 -77.455 -20.743 0.45 32.31 O ATOM 1178 CB LEU A 73 47.610 -79.314 -18.595 0.45 30.53 C ATOM 1179 CG LEU A 73 47.722 -80.264 -19.810 0.45 30.16 C ATOM 1180 CD1 LEU A 73 48.897 -81.230 -19.614 0.45 29.57 C ATOM 1181 CD2 LEU A 73 46.430 -81.078 -19.954 0.45 29.11 C ATOM 1182 H LEU A 73 48.040 -77.041 -16.999 1.00 0.00 H ATOM 1183 HA LEU A 73 49.439 -78.390 -19.237 1.00 0.00 H ATOM 1184 HB2 LEU A 73 47.911 -79.834 -17.696 1.00 0.00 H ATOM 1185 HB3 LEU A 73 46.584 -78.987 -18.486 1.00 0.00 H ATOM 1186 HG LEU A 73 47.884 -79.690 -20.710 1.00 0.00 H ATOM 1187 HD11 LEU A 73 48.933 -81.925 -20.441 1.00 0.00 H ATOM 1188 HD12 LEU A 73 48.764 -81.777 -18.692 1.00 0.00 H ATOM 1189 HD13 LEU A 73 49.821 -80.673 -19.573 1.00 0.00 H ATOM 1190 HD21 LEU A 73 46.589 -81.886 -20.652 1.00 0.00 H ATOM 1191 HD22 LEU A 73 45.640 -80.437 -20.318 1.00 0.00 H ATOM 1192 HD23 LEU A 73 46.150 -81.482 -18.992 1.00 0.00 H ATOM 1193 N ARG A 74 47.937 -75.819 -19.368 0.45 33.82 N ATOM 1194 CA ARG A 74 47.346 -74.733 -20.153 0.45 35.33 C ATOM 1195 C ARG A 74 48.152 -73.449 -19.978 0.45 36.22 C ATOM 1196 O ARG A 74 48.896 -73.299 -19.009 0.45 36.70 O ATOM 1197 CB ARG A 74 45.896 -74.486 -19.705 0.45 36.91 C ATOM 1198 CG ARG A 74 44.997 -75.652 -20.134 0.45 38.62 C ATOM 1199 CD ARG A 74 43.561 -75.386 -19.678 0.45 39.75 C ATOM 1200 NE ARG A 74 43.507 -75.276 -18.223 0.45 41.13 N ATOM 1201 CZ ARG A 74 43.425 -76.362 -17.457 0.45 41.91 C ATOM 1202 NH1 ARG A 74 42.305 -77.028 -17.386 0.45 41.93 N ATOM 1203 NH2 ARG A 74 44.466 -76.766 -16.782 0.45 42.75 N ATOM 1204 H ARG A 74 48.425 -75.606 -18.548 1.00 0.00 H ATOM 1205 HA ARG A 74 47.346 -75.008 -21.198 1.00 0.00 H ATOM 1206 HB2 ARG A 74 45.868 -74.392 -18.629 1.00 0.00 H ATOM 1207 HB3 ARG A 74 45.534 -73.572 -20.152 1.00 0.00 H ATOM 1208 HG2 ARG A 74 45.021 -75.749 -21.209 1.00 0.00 H ATOM 1209 HG3 ARG A 74 45.344 -76.565 -19.682 1.00 0.00 H ATOM 1210 HD2 ARG A 74 43.212 -74.464 -20.117 1.00 0.00 H ATOM 1211 HD3 ARG A 74 42.926 -76.199 -20.004 1.00 0.00 H ATOM 1212 HE ARG A 74 43.530 -74.390 -17.804 1.00 0.00 H ATOM 1213 HH11 ARG A 74 41.507 -76.723 -17.907 1.00 0.00 H ATOM 1214 HH12 ARG A 74 42.244 -77.844 -16.812 1.00 0.00 H ATOM 1215 HH21 ARG A 74 45.326 -76.260 -16.840 1.00 0.00 H ATOM 1216 HH22 ARG A 74 44.403 -77.583 -16.209 1.00 0.00 H ATOM 1217 N GLY A 75 47.996 -72.524 -20.919 0.25 36.31 N ATOM 1218 CA GLY A 75 48.711 -71.253 -20.856 0.25 36.07 C ATOM 1219 C GLY A 75 48.336 -70.471 -19.604 0.25 36.16 C ATOM 1220 O GLY A 75 49.201 -69.924 -18.919 0.25 36.26 O ATOM 1221 H GLY A 75 47.387 -72.697 -21.668 1.00 0.00 H ATOM 1222 HA2 GLY A 75 49.775 -71.446 -20.849 1.00 0.00 H ATOM 1223 HA3 GLY A 75 48.464 -70.664 -21.726 1.00 0.00 H ATOM 1224 N GLY A 76 47.041 -70.419 -19.312 0.25 36.05 N ATOM 1225 CA GLY A 76 46.562 -69.696 -18.140 0.25 36.19 C ATOM 1226 C GLY A 76 45.064 -69.904 -17.948 0.25 36.20 C ATOM 1227 O GLY A 76 44.388 -70.141 -18.935 1.00 0.00 O ATOM 1228 OXT GLY A 76 44.615 -69.821 -16.817 1.00 0.00 O ATOM 1229 H GLY A 76 46.397 -70.872 -19.896 1.00 0.00 H ATOM 1230 HA2 GLY A 76 47.087 -70.052 -17.265 1.00 0.00 H ATOM 1231 HA3 GLY A 76 46.758 -68.642 -18.268 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MODEL 9 ATOM 1 N MSE A 1 55.070 -87.882 9.224 1.00 9.67 N ATOM 2 CA MSE A 1 53.685 -87.417 9.516 1.00 10.38 C ATOM 3 C MSE A 1 52.823 -87.562 8.269 1.00 9.62 C ATOM 4 O MSE A 1 53.330 -87.557 7.147 1.00 9.62 O ATOM 5 CB MSE A 1 53.722 -85.953 9.962 1.00 13.77 C ATOM 6 CG MSE A 1 54.376 -85.095 8.879 1.00 16.29 C ATOM 7 SD MSE A 1 54.661 -83.429 9.532 1.00 17.17 S ATOM 8 CE MSE A 1 54.358 -82.517 7.998 1.00 16.11 C ATOM 9 H1 MSE A 1 55.134 -88.181 8.231 1.00 0.00 H ATOM 10 H2 MSE A 1 55.303 -88.684 9.845 1.00 0.00 H ATOM 11 H3 MSE A 1 55.740 -87.106 9.394 1.00 0.00 H ATOM 12 HA MSE A 1 53.266 -88.021 10.308 1.00 0.00 H ATOM 13 HB2 MSE A 1 52.714 -85.605 10.136 1.00 0.00 H ATOM 14 HB3 MSE A 1 54.291 -85.870 10.874 1.00 0.00 H ATOM 15 HG2 MSE A 1 55.321 -85.535 8.595 1.00 0.00 H ATOM 16 HG3 MSE A 1 53.730 -85.039 8.016 1.00 0.00 H ATOM 17 HE1 MSE A 1 55.067 -82.835 7.246 1.00 0.00 H ATOM 18 HE2 MSE A 1 54.475 -81.460 8.177 1.00 0.00 H ATOM 19 HE3 MSE A 1 53.351 -82.714 7.658 1.00 0.00 H ATOM 20 N GLN A 2 51.516 -87.697 8.473 1.00 9.27 N ATOM 21 CA GLN A 2 50.577 -87.852 7.362 1.00 9.07 C ATOM 22 C GLN A 2 49.916 -86.521 7.030 1.00 8.72 C ATOM 23 O GLN A 2 49.541 -85.752 7.918 1.00 8.22 O ATOM 24 CB GLN A 2 49.494 -88.866 7.738 1.00 14.46 C ATOM 25 CG GLN A 2 50.103 -90.267 7.802 1.00 17.01 C ATOM 26 CD GLN A 2 49.052 -91.271 8.264 1.00 20.10 C ATOM 27 OE1 GLN A 2 48.126 -90.910 8.990 1.00 21.89 O ATOM 28 NE2 GLN A 2 49.141 -92.516 7.886 1.00 19.49 N ATOM 29 H GLN A 2 51.181 -87.706 9.394 1.00 0.00 H ATOM 30 HA GLN A 2 51.111 -88.225 6.499 1.00 0.00 H ATOM 31 HB2 GLN A 2 49.081 -88.608 8.703 1.00 0.00 H ATOM 32 HB3 GLN A 2 48.711 -88.850 6.995 1.00 0.00 H ATOM 33 HG2 GLN A 2 50.457 -90.546 6.820 1.00 0.00 H ATOM 34 HG3 GLN A 2 50.930 -90.269 8.496 1.00 0.00 H ATOM 35 HE21 GLN A 2 49.881 -92.801 7.309 1.00 0.00 H ATOM 36 HE22 GLN A 2 48.469 -93.166 8.178 1.00 0.00 H ATOM 37 N ILE A 3 49.748 -86.281 5.726 1.00 5.87 N ATOM 38 CA ILE A 3 49.097 -85.072 5.231 1.00 5.07 C ATOM 39 C ILE A 3 48.022 -85.465 4.217 1.00 4.01 C ATOM 40 O ILE A 3 47.979 -86.608 3.759 1.00 4.61 O ATOM 41 CB ILE A 3 50.119 -84.104 4.616 1.00 6.55 C ATOM 42 CG1 ILE A 3 50.799 -84.714 3.385 1.00 4.72 C ATOM 43 CG2 ILE A 3 51.188 -83.768 5.662 1.00 5.58 C ATOM 44 CD1 ILE A 3 51.524 -83.604 2.623 1.00 10.83 C ATOM 45 H ILE A 3 50.043 -86.949 5.076 1.00 0.00 H ATOM 46 HA ILE A 3 48.606 -84.565 6.052 1.00 0.00 H ATOM 47 HB ILE A 3 49.607 -83.194 4.336 1.00 0.00 H ATOM 48 HG12 ILE A 3 51.511 -85.464 3.698 1.00 0.00 H ATOM 49 HG13 ILE A 3 50.063 -85.163 2.738 1.00 0.00 H ATOM 50 HG21 ILE A 3 51.981 -83.201 5.198 1.00 0.00 H ATOM 51 HG22 ILE A 3 51.592 -84.682 6.072 1.00 0.00 H ATOM 52 HG23 ILE A 3 50.744 -83.184 6.456 1.00 0.00 H ATOM 53 HD11 ILE A 3 51.979 -84.012 1.734 1.00 0.00 H ATOM 54 HD12 ILE A 3 52.286 -83.173 3.255 1.00 0.00 H ATOM 55 HD13 ILE A 3 50.814 -82.838 2.347 1.00 0.00 H ATOM 56 N PHE A 4 47.160 -84.505 3.865 1.00 4.55 N ATOM 57 CA PHE A 4 46.087 -84.763 2.892 1.00 4.68 C ATOM 58 C PHE A 4 46.148 -83.780 1.727 1.00 5.30 C ATOM 59 O PHE A 4 46.349 -82.592 1.928 1.00 5.58 O ATOM 60 CB PHE A 4 44.729 -84.623 3.580 1.00 4.83 C ATOM 61 CG PHE A 4 44.604 -85.649 4.679 1.00 7.97 C ATOM 62 CD1 PHE A 4 44.169 -86.944 4.376 1.00 6.69 C ATOM 63 CD2 PHE A 4 44.917 -85.307 6.000 1.00 8.34 C ATOM 64 CE1 PHE A 4 44.047 -87.898 5.393 1.00 9.10 C ATOM 65 CE2 PHE A 4 44.796 -86.262 7.018 1.00 10.61 C ATOM 66 CZ PHE A 4 44.361 -87.557 6.714 1.00 8.90 C ATOM 67 H PHE A 4 47.261 -83.607 4.228 1.00 0.00 H ATOM 68 HA PHE A 4 46.179 -85.768 2.508 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.638 -83.634 3.999 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.944 -84.772 2.860 1.00 0.00 H ATOM 71 HD1 PHE A 4 43.927 -87.207 3.357 1.00 0.00 H ATOM 72 HD2 PHE A 4 45.253 -84.308 6.234 1.00 0.00 H ATOM 73 HE1 PHE A 4 43.711 -88.897 5.159 1.00 0.00 H ATOM 74 HE2 PHE A 4 45.037 -85.999 8.037 1.00 0.00 H ATOM 75 HZ PHE A 4 44.266 -88.293 7.499 1.00 0.00 H ATOM 76 N VAL A 5 45.922 -84.280 0.506 1.00 4.44 N ATOM 77 CA VAL A 5 45.897 -83.421 -0.687 1.00 3.87 C ATOM 78 C VAL A 5 44.535 -83.570 -1.360 1.00 4.93 C ATOM 79 O VAL A 5 44.135 -84.675 -1.717 1.00 6.84 O ATOM 80 CB VAL A 5 46.996 -83.809 -1.684 1.00 2.99 C ATOM 81 CG1 VAL A 5 46.969 -82.824 -2.862 1.00 5.28 C ATOM 82 CG2 VAL A 5 48.369 -83.728 -1.004 1.00 9.13 C ATOM 83 H VAL A 5 45.731 -85.234 0.404 1.00 0.00 H ATOM 84 HA VAL A 5 46.040 -82.387 -0.397 1.00 0.00 H ATOM 85 HB VAL A 5 46.822 -84.813 -2.044 1.00 0.00 H ATOM 86 HG11 VAL A 5 46.062 -82.967 -3.433 1.00 0.00 H ATOM 87 HG12 VAL A 5 47.824 -82.997 -3.499 1.00 0.00 H ATOM 88 HG13 VAL A 5 47.000 -81.812 -2.486 1.00 0.00 H ATOM 89 HG21 VAL A 5 48.312 -84.176 -0.024 1.00 0.00 H ATOM 90 HG22 VAL A 5 48.667 -82.691 -0.907 1.00 0.00 H ATOM 91 HG23 VAL A 5 49.097 -84.256 -1.600 1.00 0.00 H ATOM 92 N LYS A 6 43.833 -82.455 -1.559 1.00 6.04 N ATOM 93 CA LYS A 6 42.523 -82.494 -2.223 1.00 6.12 C ATOM 94 C LYS A 6 42.655 -82.089 -3.690 1.00 6.57 C ATOM 95 O LYS A 6 43.430 -81.194 -4.032 1.00 5.76 O ATOM 96 CB LYS A 6 41.518 -81.564 -1.515 1.00 7.45 C ATOM 97 CG LYS A 6 40.793 -82.331 -0.401 1.00 11.12 C ATOM 98 CD LYS A 6 39.802 -81.403 0.291 1.00 14.54 C ATOM 99 CE LYS A 6 39.064 -82.169 1.391 1.00 18.84 C ATOM 100 NZ LYS A 6 38.150 -81.241 2.115 1.00 20.55 N ATOM 101 H LYS A 6 44.206 -81.595 -1.277 1.00 0.00 H ATOM 102 HA LYS A 6 42.142 -83.505 -2.193 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.051 -80.730 -1.081 1.00 0.00 H ATOM 104 HB3 LYS A 6 40.798 -81.197 -2.234 1.00 0.00 H ATOM 105 HG2 LYS A 6 40.261 -83.166 -0.832 1.00 0.00 H ATOM 106 HG3 LYS A 6 41.509 -82.691 0.322 1.00 0.00 H ATOM 107 HD2 LYS A 6 40.336 -80.572 0.725 1.00 0.00 H ATOM 108 HD3 LYS A 6 39.092 -81.039 -0.434 1.00 0.00 H ATOM 109 HE2 LYS A 6 38.489 -82.969 0.948 1.00 0.00 H ATOM 110 HE3 LYS A 6 39.781 -82.582 2.084 1.00 0.00 H ATOM 111 HZ1 LYS A 6 38.218 -80.292 1.698 1.00 0.00 H ATOM 112 HZ2 LYS A 6 38.423 -81.201 3.119 1.00 0.00 H ATOM 113 HZ3 LYS A 6 37.172 -81.584 2.034 1.00 0.00 H ATOM 114 N THR A 7 41.877 -82.756 -4.557 1.00 7.41 N ATOM 115 CA THR A 7 41.895 -82.460 -5.989 1.00 7.48 C ATOM 116 C THR A 7 40.680 -81.625 -6.387 1.00 8.75 C ATOM 117 O THR A 7 39.711 -81.483 -5.641 1.00 8.58 O ATOM 118 CB THR A 7 41.898 -83.749 -6.810 1.00 9.61 C ATOM 119 OG1 THR A 7 40.634 -84.386 -6.709 1.00 11.78 O ATOM 120 CG2 THR A 7 42.996 -84.696 -6.320 1.00 9.17 C ATOM 121 H THR A 7 41.277 -83.450 -4.223 1.00 0.00 H ATOM 122 HA THR A 7 42.796 -81.904 -6.212 1.00 0.00 H ATOM 123 HB THR A 7 42.105 -83.510 -7.844 1.00 0.00 H ATOM 124 HG1 THR A 7 40.377 -84.388 -5.784 1.00 0.00 H ATOM 125 HG21 THR A 7 43.905 -84.137 -6.151 1.00 0.00 H ATOM 126 HG22 THR A 7 43.174 -85.456 -7.065 1.00 0.00 H ATOM 127 HG23 THR A 7 42.683 -85.161 -5.397 1.00 0.00 H ATOM 128 N LEU A 8 40.781 -81.089 -7.576 1.00 9.84 N ATOM 129 CA LEU A 8 39.715 -80.252 -8.126 1.00 14.15 C ATOM 130 C LEU A 8 38.427 -81.046 -8.328 1.00 17.37 C ATOM 131 O LEU A 8 37.353 -80.457 -8.456 1.00 17.01 O ATOM 132 CB LEU A 8 40.143 -79.661 -9.473 1.00 16.63 C ATOM 133 CG LEU A 8 41.410 -78.821 -9.300 1.00 18.88 C ATOM 134 CD1 LEU A 8 41.843 -78.273 -10.664 1.00 19.31 C ATOM 135 CD2 LEU A 8 41.155 -77.651 -8.329 1.00 18.59 C ATOM 136 H LEU A 8 41.611 -81.245 -8.111 1.00 0.00 H ATOM 137 HA LEU A 8 39.515 -79.447 -7.440 1.00 0.00 H ATOM 138 HB2 LEU A 8 40.336 -80.462 -10.171 1.00 0.00 H ATOM 139 HB3 LEU A 8 39.350 -79.035 -9.856 1.00 0.00 H ATOM 140 HG LEU A 8 42.188 -79.452 -8.907 1.00 0.00 H ATOM 141 HD11 LEU A 8 42.702 -77.630 -10.537 1.00 0.00 H ATOM 142 HD12 LEU A 8 41.032 -77.708 -11.098 1.00 0.00 H ATOM 143 HD13 LEU A 8 42.101 -79.094 -11.317 1.00 0.00 H ATOM 144 HD21 LEU A 8 41.845 -76.845 -8.537 1.00 0.00 H ATOM 145 HD22 LEU A 8 41.302 -77.988 -7.314 1.00 0.00 H ATOM 146 HD23 LEU A 8 40.141 -77.293 -8.446 1.00 0.00 H ATOM 147 N THR A 9 38.524 -82.379 -8.378 1.00 18.33 N ATOM 148 CA THR A 9 37.332 -83.210 -8.593 1.00 19.24 C ATOM 149 C THR A 9 36.713 -83.680 -7.278 1.00 19.48 C ATOM 150 O THR A 9 35.722 -84.410 -7.277 1.00 23.14 O ATOM 151 CB THR A 9 37.641 -84.396 -9.511 1.00 18.97 C ATOM 152 OG1 THR A 9 38.536 -85.278 -8.849 1.00 20.24 O ATOM 153 CG2 THR A 9 38.284 -83.896 -10.804 1.00 19.70 C ATOM 154 H THR A 9 39.399 -82.807 -8.279 1.00 0.00 H ATOM 155 HA THR A 9 36.571 -82.598 -9.058 1.00 0.00 H ATOM 156 HB THR A 9 36.727 -84.922 -9.741 1.00 0.00 H ATOM 157 HG1 THR A 9 38.048 -85.734 -8.160 1.00 0.00 H ATOM 158 HG21 THR A 9 37.665 -83.124 -11.238 1.00 0.00 H ATOM 159 HG22 THR A 9 38.377 -84.717 -11.500 1.00 0.00 H ATOM 160 HG23 THR A 9 39.262 -83.494 -10.588 1.00 0.00 H ATOM 161 N GLY A 10 37.270 -83.217 -6.159 1.00 19.43 N ATOM 162 CA GLY A 10 36.725 -83.557 -4.843 1.00 18.74 C ATOM 163 C GLY A 10 37.339 -84.815 -4.233 1.00 17.62 C ATOM 164 O GLY A 10 36.815 -85.368 -3.266 1.00 19.74 O ATOM 165 H GLY A 10 38.036 -82.608 -6.218 1.00 0.00 H ATOM 166 HA2 GLY A 10 36.908 -82.734 -4.168 1.00 0.00 H ATOM 167 HA3 GLY A 10 35.657 -83.700 -4.934 1.00 0.00 H ATOM 168 N LYS A 11 38.456 -85.256 -4.803 1.00 13.56 N ATOM 169 CA LYS A 11 39.123 -86.453 -4.286 1.00 11.91 C ATOM 170 C LYS A 11 40.144 -86.061 -3.221 1.00 10.18 C ATOM 171 O LYS A 11 40.809 -85.039 -3.361 1.00 9.10 O ATOM 172 CB LYS A 11 39.855 -87.191 -5.410 1.00 13.43 C ATOM 173 CG LYS A 11 40.327 -88.559 -4.914 1.00 16.69 C ATOM 174 CD LYS A 11 41.056 -89.286 -6.047 1.00 17.92 C ATOM 175 CE LYS A 11 41.456 -90.688 -5.584 1.00 20.81 C ATOM 176 NZ LYS A 11 40.230 -91.514 -5.386 1.00 21.93 N ATOM 177 H LYS A 11 38.850 -84.772 -5.560 1.00 0.00 H ATOM 178 HA LYS A 11 38.375 -87.115 -3.870 1.00 0.00 H ATOM 179 HB2 LYS A 11 39.192 -87.313 -6.254 1.00 0.00 H ATOM 180 HB3 LYS A 11 40.710 -86.609 -5.720 1.00 0.00 H ATOM 181 HG2 LYS A 11 40.999 -88.427 -4.078 1.00 0.00 H ATOM 182 HG3 LYS A 11 39.476 -89.145 -4.604 1.00 0.00 H ATOM 183 HD2 LYS A 11 40.403 -89.361 -6.904 1.00 0.00 H ATOM 184 HD3 LYS A 11 41.943 -88.732 -6.318 1.00 0.00 H ATOM 185 HE2 LYS A 11 42.084 -91.149 -6.332 1.00 0.00 H ATOM 186 HE3 LYS A 11 41.998 -90.618 -4.652 1.00 0.00 H ATOM 187 HZ1 LYS A 11 40.247 -91.940 -4.439 1.00 0.00 H ATOM 188 HZ2 LYS A 11 40.200 -92.266 -6.105 1.00 0.00 H ATOM 189 HZ3 LYS A 11 39.387 -90.912 -5.478 1.00 0.00 H ATOM 190 N THR A 12 40.296 -86.880 -2.174 1.00 9.63 N ATOM 191 CA THR A 12 41.289 -86.582 -1.125 1.00 9.85 C ATOM 192 C THR A 12 42.336 -87.694 -1.105 1.00 11.66 C ATOM 193 O THR A 12 41.990 -88.870 -0.998 1.00 12.33 O ATOM 194 CB THR A 12 40.616 -86.471 0.249 1.00 10.85 C ATOM 195 OG1 THR A 12 39.652 -85.427 0.216 1.00 10.91 O ATOM 196 CG2 THR A 12 41.681 -86.137 1.299 1.00 9.63 C ATOM 197 H THR A 12 39.758 -87.696 -2.115 1.00 0.00 H ATOM 198 HA THR A 12 41.778 -85.642 -1.354 1.00 0.00 H ATOM 199 HB THR A 12 40.139 -87.405 0.500 1.00 0.00 H ATOM 200 HG1 THR A 12 39.618 -85.082 -0.679 1.00 0.00 H ATOM 201 HG21 THR A 12 42.228 -85.257 0.993 1.00 0.00 H ATOM 202 HG22 THR A 12 42.363 -86.967 1.399 1.00 0.00 H ATOM 203 HG23 THR A 12 41.203 -85.949 2.250 1.00 0.00 H ATOM 204 N ILE A 13 43.618 -87.323 -1.182 1.00 10.42 N ATOM 205 CA ILE A 13 44.703 -88.313 -1.143 1.00 11.84 C ATOM 206 C ILE A 13 45.484 -88.173 0.161 1.00 10.55 C ATOM 207 O ILE A 13 45.775 -87.063 0.603 1.00 11.92 O ATOM 208 CB ILE A 13 45.692 -88.129 -2.313 1.00 14.86 C ATOM 209 CG1 ILE A 13 44.924 -87.730 -3.574 1.00 14.87 C ATOM 210 CG2 ILE A 13 46.443 -89.440 -2.568 1.00 17.08 C ATOM 211 CD1 ILE A 13 45.875 -87.688 -4.773 1.00 16.46 C ATOM 212 H ILE A 13 43.839 -86.371 -1.259 1.00 0.00 H ATOM 213 HA ILE A 13 44.284 -89.310 -1.178 1.00 0.00 H ATOM 214 HB ILE A 13 46.406 -87.353 -2.071 1.00 0.00 H ATOM 215 HG12 ILE A 13 44.139 -88.447 -3.761 1.00 0.00 H ATOM 216 HG13 ILE A 13 44.491 -86.750 -3.432 1.00 0.00 H ATOM 217 HG21 ILE A 13 45.788 -90.140 -3.066 1.00 0.00 H ATOM 218 HG22 ILE A 13 46.766 -89.858 -1.627 1.00 0.00 H ATOM 219 HG23 ILE A 13 47.304 -89.247 -3.191 1.00 0.00 H ATOM 220 HD11 ILE A 13 45.385 -87.204 -5.605 1.00 0.00 H ATOM 221 HD12 ILE A 13 46.149 -88.696 -5.052 1.00 0.00 H ATOM 222 HD13 ILE A 13 46.764 -87.136 -4.507 1.00 0.00 H ATOM 223 N THR A 14 45.842 -89.311 0.761 1.00 9.39 N ATOM 224 CA THR A 14 46.615 -89.305 2.003 1.00 9.63 C ATOM 225 C THR A 14 48.059 -89.661 1.676 1.00 11.20 C ATOM 226 O THR A 14 48.313 -90.628 0.959 1.00 11.63 O ATOM 227 CB THR A 14 46.043 -90.324 2.992 1.00 10.38 C ATOM 228 OG1 THR A 14 44.689 -89.998 3.275 1.00 16.30 O ATOM 229 CG2 THR A 14 46.853 -90.290 4.289 1.00 11.66 C ATOM 230 H THR A 14 45.598 -90.167 0.369 1.00 0.00 H ATOM 231 HA THR A 14 46.584 -88.319 2.449 1.00 0.00 H ATOM 232 HB THR A 14 46.099 -91.313 2.565 1.00 0.00 H ATOM 233 HG1 THR A 14 44.145 -90.348 2.565 1.00 0.00 H ATOM 234 HG21 THR A 14 46.391 -90.939 5.019 1.00 0.00 H ATOM 235 HG22 THR A 14 46.878 -89.280 4.671 1.00 0.00 H ATOM 236 HG23 THR A 14 47.860 -90.626 4.095 1.00 0.00 H ATOM 237 N LEU A 15 49.006 -88.872 2.187 1.00 8.29 N ATOM 238 CA LEU A 15 50.428 -89.114 1.919 1.00 9.03 C ATOM 239 C LEU A 15 51.215 -89.189 3.220 1.00 8.59 C ATOM 240 O LEU A 15 50.890 -88.504 4.187 1.00 7.79 O ATOM 241 CB LEU A 15 50.988 -87.968 1.070 1.00 11.08 C ATOM 242 CG LEU A 15 50.229 -87.872 -0.261 1.00 15.79 C ATOM 243 CD1 LEU A 15 50.749 -86.664 -1.046 1.00 15.88 C ATOM 244 CD2 LEU A 15 50.439 -89.153 -1.088 1.00 15.27 C ATOM 245 H LEU A 15 48.749 -88.112 2.749 1.00 0.00 H ATOM 246 HA LEU A 15 50.544 -90.039 1.373 1.00 0.00 H ATOM 247 HB2 LEU A 15 50.883 -87.040 1.610 1.00 0.00 H ATOM 248 HB3 LEU A 15 52.034 -88.149 0.870 1.00 0.00 H ATOM 249 HG LEU A 15 49.175 -87.739 -0.060 1.00 0.00 H ATOM 250 HD11 LEU A 15 50.805 -85.806 -0.392 1.00 0.00 H ATOM 251 HD12 LEU A 15 50.076 -86.450 -1.863 1.00 0.00 H ATOM 252 HD13 LEU A 15 51.731 -86.884 -1.437 1.00 0.00 H ATOM 253 HD21 LEU A 15 51.438 -89.533 -0.928 1.00 0.00 H ATOM 254 HD22 LEU A 15 50.303 -88.937 -2.139 1.00 0.00 H ATOM 255 HD23 LEU A 15 49.719 -89.897 -0.785 1.00 0.00 H ATOM 256 N GLU A 16 52.294 -89.969 3.217 1.00 11.04 N ATOM 257 CA GLU A 16 53.173 -90.059 4.384 1.00 11.50 C ATOM 258 C GLU A 16 54.396 -89.213 4.061 1.00 10.13 C ATOM 259 O GLU A 16 55.059 -89.436 3.048 1.00 9.83 O ATOM 260 CB GLU A 16 53.574 -91.511 4.658 1.00 17.22 C ATOM 261 CG GLU A 16 54.492 -91.570 5.883 1.00 23.33 C ATOM 262 CD GLU A 16 54.894 -93.014 6.161 1.00 26.99 C ATOM 263 OE1 GLU A 16 54.331 -93.896 5.534 1.00 28.86 O ATOM 264 OE2 GLU A 16 55.759 -93.217 6.996 1.00 28.90 O ATOM 265 H GLU A 16 52.532 -90.451 2.395 1.00 0.00 H ATOM 266 HA GLU A 16 52.668 -89.640 5.246 1.00 0.00 H ATOM 267 HB2 GLU A 16 52.687 -92.099 4.845 1.00 0.00 H ATOM 268 HB3 GLU A 16 54.096 -91.909 3.801 1.00 0.00 H ATOM 269 HG2 GLU A 16 55.378 -90.981 5.696 1.00 0.00 H ATOM 270 HG3 GLU A 16 53.972 -91.173 6.741 1.00 0.00 H ATOM 271 N VAL A 17 54.682 -88.219 4.901 1.00 8.99 N ATOM 272 CA VAL A 17 55.816 -87.327 4.660 1.00 8.85 C ATOM 273 C VAL A 17 56.557 -86.995 5.947 1.00 8.04 C ATOM 274 O VAL A 17 56.061 -87.217 7.052 1.00 8.99 O ATOM 275 CB VAL A 17 55.318 -86.018 4.046 1.00 9.78 C ATOM 276 CG1 VAL A 17 54.636 -86.286 2.704 1.00 12.05 C ATOM 277 CG2 VAL A 17 54.325 -85.364 5.010 1.00 10.54 C ATOM 278 H VAL A 17 54.124 -88.082 5.695 1.00 0.00 H ATOM 279 HA VAL A 17 56.505 -87.791 3.967 1.00 0.00 H ATOM 280 HB VAL A 17 56.157 -85.355 3.893 1.00 0.00 H ATOM 281 HG11 VAL A 17 53.808 -86.964 2.850 1.00 0.00 H ATOM 282 HG12 VAL A 17 55.347 -86.727 2.021 1.00 0.00 H ATOM 283 HG13 VAL A 17 54.271 -85.356 2.294 1.00 0.00 H ATOM 284 HG21 VAL A 17 53.584 -86.090 5.310 1.00 0.00 H ATOM 285 HG22 VAL A 17 53.839 -84.535 4.518 1.00 0.00 H ATOM 286 HG23 VAL A 17 54.853 -85.007 5.882 1.00 0.00 H ATOM 287 N GLU A 18 57.734 -86.403 5.770 1.00 7.29 N ATOM 288 CA GLU A 18 58.562 -85.956 6.890 1.00 7.08 C ATOM 289 C GLU A 18 58.698 -84.434 6.772 1.00 6.45 C ATOM 290 O GLU A 18 58.635 -83.915 5.658 1.00 5.28 O ATOM 291 CB GLU A 18 59.943 -86.616 6.829 1.00 10.28 C ATOM 292 CG GLU A 18 59.812 -88.121 7.079 1.00 12.65 C ATOM 293 CD GLU A 18 59.611 -88.389 8.566 1.00 14.15 C ATOM 294 OE1 GLU A 18 58.471 -88.381 9.000 1.00 14.33 O ATOM 295 OE2 GLU A 18 60.600 -88.599 9.249 1.00 18.17 O ATOM 296 H GLU A 18 58.041 -86.227 4.852 1.00 0.00 H ATOM 297 HA GLU A 18 58.068 -86.215 7.810 1.00 0.00 H ATOM 298 HB2 GLU A 18 60.379 -86.453 5.854 1.00 0.00 H ATOM 299 HB3 GLU A 18 60.582 -86.177 7.581 1.00 0.00 H ATOM 300 HG2 GLU A 18 58.966 -88.504 6.528 1.00 0.00 H ATOM 301 HG3 GLU A 18 60.711 -88.617 6.746 1.00 0.00 H ATOM 302 N PRO A 19 58.860 -83.684 7.843 1.00 7.24 N ATOM 303 CA PRO A 19 58.968 -82.208 7.718 1.00 7.07 C ATOM 304 C PRO A 19 60.128 -81.761 6.828 1.00 6.65 C ATOM 305 O PRO A 19 60.103 -80.661 6.273 1.00 6.37 O ATOM 306 CB PRO A 19 59.131 -81.682 9.160 1.00 7.61 C ATOM 307 CG PRO A 19 58.666 -82.817 10.027 1.00 8.16 C ATOM 308 CD PRO A 19 58.957 -84.110 9.250 1.00 7.49 C ATOM 309 HA PRO A 19 58.041 -81.820 7.317 1.00 0.00 H ATOM 310 HB2 PRO A 19 60.169 -81.450 9.368 1.00 0.00 H ATOM 311 HB3 PRO A 19 58.511 -80.811 9.325 1.00 0.00 H ATOM 312 HG2 PRO A 19 59.186 -82.825 10.976 1.00 0.00 H ATOM 313 HG3 PRO A 19 57.600 -82.740 10.193 1.00 0.00 H ATOM 314 HD2 PRO A 19 59.955 -84.479 9.449 1.00 0.00 H ATOM 315 HD3 PRO A 19 58.211 -84.851 9.467 1.00 0.00 H ATOM 316 N SER A 20 61.149 -82.608 6.709 1.00 6.80 N ATOM 317 CA SER A 20 62.319 -82.277 5.898 1.00 6.28 C ATOM 318 C SER A 20 62.113 -82.622 4.428 1.00 8.45 C ATOM 319 O SER A 20 62.995 -82.372 3.606 1.00 7.26 O ATOM 320 CB SER A 20 63.549 -83.015 6.424 1.00 8.57 C ATOM 321 OG SER A 20 63.241 -84.393 6.586 1.00 11.13 O ATOM 322 H SER A 20 61.121 -83.465 7.183 1.00 0.00 H ATOM 323 HA SER A 20 62.504 -81.215 5.974 1.00 0.00 H ATOM 324 HB2 SER A 20 64.358 -82.912 5.720 1.00 0.00 H ATOM 325 HB3 SER A 20 63.844 -82.583 7.370 1.00 0.00 H ATOM 326 HG SER A 20 62.300 -84.507 6.432 1.00 0.00 H ATOM 327 N ASP A 21 60.950 -83.165 4.078 1.00 7.50 N ATOM 328 CA ASP A 21 60.682 -83.487 2.683 1.00 7.70 C ATOM 329 C ASP A 21 60.488 -82.183 1.929 1.00 7.08 C ATOM 330 O ASP A 21 59.876 -81.229 2.428 1.00 8.11 O ATOM 331 CB ASP A 21 59.420 -84.351 2.571 1.00 11.00 C ATOM 332 CG ASP A 21 59.730 -85.800 2.946 1.00 15.32 C ATOM 333 OD1 ASP A 21 60.899 -86.122 3.084 1.00 18.03 O ATOM 334 OD2 ASP A 21 58.792 -86.566 3.088 1.00 14.36 O ATOM 335 H ASP A 21 60.247 -83.316 4.744 1.00 0.00 H ATOM 336 HA ASP A 21 61.525 -84.025 2.274 1.00 0.00 H ATOM 337 HB2 ASP A 21 58.665 -83.966 3.240 1.00 0.00 H ATOM 338 HB3 ASP A 21 59.050 -84.315 1.557 1.00 0.00 H ATOM 339 N THR A 22 60.995 -82.178 0.695 1.00 5.37 N ATOM 340 CA THR A 22 60.864 -81.025 -0.178 1.00 6.01 C ATOM 341 C THR A 22 59.541 -81.090 -0.927 1.00 8.01 C ATOM 342 O THR A 22 58.974 -82.162 -1.111 1.00 8.11 O ATOM 343 CB THR A 22 61.993 -80.978 -1.202 1.00 8.92 C ATOM 344 OG1 THR A 22 61.935 -82.134 -2.023 1.00 10.22 O ATOM 345 CG2 THR A 22 63.359 -80.901 -0.517 1.00 9.65 C ATOM 346 H THR A 22 61.449 -82.979 0.359 1.00 0.00 H ATOM 347 HA THR A 22 60.895 -80.130 0.407 1.00 0.00 H ATOM 348 HB THR A 22 61.861 -80.098 -1.812 1.00 0.00 H ATOM 349 HG1 THR A 22 61.010 -82.351 -2.165 1.00 0.00 H ATOM 350 HG21 THR A 22 64.137 -81.093 -1.242 1.00 0.00 H ATOM 351 HG22 THR A 22 63.410 -81.641 0.268 1.00 0.00 H ATOM 352 HG23 THR A 22 63.496 -79.917 -0.094 1.00 0.00 H ATOM 353 N ILE A 23 59.079 -79.935 -1.383 1.00 8.32 N ATOM 354 CA ILE A 23 57.840 -79.859 -2.151 1.00 9.92 C ATOM 355 C ILE A 23 57.983 -80.677 -3.439 1.00 10.01 C ATOM 356 O ILE A 23 57.059 -81.388 -3.829 1.00 8.71 O ATOM 357 CB ILE A 23 57.505 -78.388 -2.439 1.00 10.78 C ATOM 358 CG1 ILE A 23 57.147 -77.651 -1.133 1.00 11.38 C ATOM 359 CG2 ILE A 23 56.342 -78.295 -3.429 1.00 10.90 C ATOM 360 CD1 ILE A 23 55.980 -78.330 -0.408 1.00 12.30 C ATOM 361 H ILE A 23 59.592 -79.112 -1.207 1.00 0.00 H ATOM 362 HA ILE A 23 57.037 -80.302 -1.588 1.00 0.00 H ATOM 363 HB ILE A 23 58.367 -77.918 -2.869 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.015 -77.649 -0.495 1.00 0.00 H ATOM 365 HG13 ILE A 23 56.873 -76.629 -1.352 1.00 0.00 H ATOM 366 HG21 ILE A 23 56.675 -78.610 -4.407 1.00 0.00 H ATOM 367 HG22 ILE A 23 55.992 -77.274 -3.479 1.00 0.00 H ATOM 368 HG23 ILE A 23 55.538 -78.936 -3.099 1.00 0.00 H ATOM 369 HD11 ILE A 23 55.297 -78.760 -1.124 1.00 0.00 H ATOM 370 HD12 ILE A 23 55.457 -77.601 0.193 1.00 0.00 H ATOM 371 HD13 ILE A 23 56.368 -79.105 0.229 1.00 0.00 H ATOM 372 N GLU A 24 59.152 -80.607 -4.079 1.00 9.54 N ATOM 373 CA GLU A 24 59.392 -81.393 -5.294 1.00 11.81 C ATOM 374 C GLU A 24 59.250 -82.882 -4.968 1.00 11.14 C ATOM 375 O GLU A 24 58.751 -83.658 -5.781 1.00 10.62 O ATOM 376 CB GLU A 24 60.796 -81.098 -5.852 1.00 19.24 C ATOM 377 CG GLU A 24 61.210 -82.169 -6.875 1.00 27.76 C ATOM 378 CD GLU A 24 60.082 -82.424 -7.872 1.00 32.92 C ATOM 379 OE1 GLU A 24 59.398 -81.475 -8.221 1.00 34.80 O ATOM 380 OE2 GLU A 24 59.917 -83.565 -8.272 1.00 36.51 O ATOM 381 H GLU A 24 59.870 -80.048 -3.714 1.00 0.00 H ATOM 382 HA GLU A 24 58.650 -81.125 -6.031 1.00 0.00 H ATOM 383 HB2 GLU A 24 60.792 -80.133 -6.332 1.00 0.00 H ATOM 384 HB3 GLU A 24 61.508 -81.088 -5.040 1.00 0.00 H ATOM 385 HG2 GLU A 24 62.083 -81.827 -7.413 1.00 0.00 H ATOM 386 HG3 GLU A 24 61.446 -83.082 -6.350 1.00 0.00 H ATOM 387 N ASN A 25 59.694 -83.268 -3.779 1.00 9.43 N ATOM 388 CA ASN A 25 59.601 -84.668 -3.376 1.00 10.96 C ATOM 389 C ASN A 25 58.133 -85.046 -3.195 1.00 9.68 C ATOM 390 O ASN A 25 57.701 -86.111 -3.632 1.00 9.33 O ATOM 391 CB ASN A 25 60.373 -84.906 -2.079 1.00 16.78 C ATOM 392 CG ASN A 25 60.476 -86.401 -1.809 1.00 22.31 C ATOM 393 OD1 ASN A 25 59.658 -87.179 -2.300 1.00 25.66 O ATOM 394 ND2 ASN A 25 61.448 -86.854 -1.068 1.00 24.70 N ATOM 395 H ASN A 25 60.090 -82.606 -3.165 1.00 0.00 H ATOM 396 HA ASN A 25 60.020 -85.285 -4.157 1.00 0.00 H ATOM 397 HB2 ASN A 25 61.365 -84.487 -2.170 1.00 0.00 H ATOM 398 HB3 ASN A 25 59.855 -84.429 -1.261 1.00 0.00 H ATOM 399 HD21 ASN A 25 62.105 -86.233 -0.692 1.00 0.00 H ATOM 400 HD22 ASN A 25 61.520 -87.815 -0.887 1.00 0.00 H ATOM 401 N VAL A 26 57.366 -84.158 -2.564 1.00 6.52 N ATOM 402 CA VAL A 26 55.945 -84.412 -2.358 1.00 5.53 C ATOM 403 C VAL A 26 55.255 -84.568 -3.712 1.00 4.42 C ATOM 404 O VAL A 26 54.414 -85.455 -3.884 1.00 3.40 O ATOM 405 CB VAL A 26 55.293 -83.288 -1.548 1.00 3.86 C ATOM 406 CG1 VAL A 26 53.775 -83.483 -1.515 1.00 7.25 C ATOM 407 CG2 VAL A 26 55.848 -83.294 -0.122 1.00 8.12 C ATOM 408 H VAL A 26 57.761 -83.318 -2.248 1.00 0.00 H ATOM 409 HA VAL A 26 55.817 -85.357 -1.853 1.00 0.00 H ATOM 410 HB VAL A 26 55.517 -82.339 -2.015 1.00 0.00 H ATOM 411 HG11 VAL A 26 53.360 -83.253 -2.485 1.00 0.00 H ATOM 412 HG12 VAL A 26 53.343 -82.826 -0.774 1.00 0.00 H ATOM 413 HG13 VAL A 26 53.549 -84.508 -1.261 1.00 0.00 H ATOM 414 HG21 VAL A 26 56.920 -83.417 -0.153 1.00 0.00 H ATOM 415 HG22 VAL A 26 55.408 -84.111 0.431 1.00 0.00 H ATOM 416 HG23 VAL A 26 55.607 -82.361 0.362 1.00 0.00 H ATOM 417 N LYS A 27 55.619 -83.723 -4.690 1.00 2.64 N ATOM 418 CA LYS A 27 55.030 -83.813 -6.021 1.00 4.14 C ATOM 419 C LYS A 27 55.326 -85.189 -6.609 1.00 5.58 C ATOM 420 O LYS A 27 54.483 -85.790 -7.271 1.00 4.11 O ATOM 421 CB LYS A 27 55.655 -82.796 -6.981 1.00 3.97 C ATOM 422 CG LYS A 27 55.358 -81.331 -6.591 1.00 7.45 C ATOM 423 CD LYS A 27 55.239 -80.496 -7.891 1.00 9.02 C ATOM 424 CE LYS A 27 55.375 -78.980 -7.608 1.00 12.90 C ATOM 425 NZ LYS A 27 56.184 -78.353 -8.692 1.00 15.47 N ATOM 426 H LYS A 27 56.297 -83.040 -4.518 1.00 0.00 H ATOM 427 HA LYS A 27 53.964 -83.658 -5.966 1.00 0.00 H ATOM 428 HB2 LYS A 27 56.725 -82.945 -6.999 1.00 0.00 H ATOM 429 HB3 LYS A 27 55.262 -82.991 -7.970 1.00 0.00 H ATOM 430 HG2 LYS A 27 54.429 -81.236 -6.053 1.00 0.00 H ATOM 431 HG3 LYS A 27 56.183 -80.903 -6.038 1.00 0.00 H ATOM 432 HD2 LYS A 27 56.020 -80.794 -8.577 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.282 -80.691 -8.344 1.00 0.00 H ATOM 434 HE2 LYS A 27 54.396 -78.523 -7.593 1.00 0.00 H ATOM 435 HE3 LYS A 27 55.863 -78.811 -6.659 1.00 0.00 H ATOM 436 HZ1 LYS A 27 56.235 -77.326 -8.538 1.00 0.00 H ATOM 437 HZ2 LYS A 27 55.737 -78.544 -9.613 1.00 0.00 H ATOM 438 HZ3 LYS A 27 57.144 -78.750 -8.683 1.00 0.00 H ATOM 439 N ALA A 28 56.548 -85.666 -6.377 1.00 6.61 N ATOM 440 CA ALA A 28 56.963 -86.959 -6.907 1.00 7.74 C ATOM 441 C ALA A 28 56.108 -88.082 -6.330 1.00 9.17 C ATOM 442 O ALA A 28 55.750 -89.022 -7.039 1.00 11.45 O ATOM 443 CB ALA A 28 58.446 -87.209 -6.622 1.00 7.68 C ATOM 444 H ALA A 28 57.183 -85.134 -5.855 1.00 0.00 H ATOM 445 HA ALA A 28 56.820 -86.941 -7.978 1.00 0.00 H ATOM 446 HB1 ALA A 28 58.704 -88.217 -6.915 1.00 0.00 H ATOM 447 HB2 ALA A 28 58.637 -87.081 -5.567 1.00 0.00 H ATOM 448 HB3 ALA A 28 59.045 -86.507 -7.184 1.00 0.00 H ATOM 449 N LYS A 29 55.765 -87.976 -5.053 1.00 8.96 N ATOM 450 CA LYS A 29 54.930 -88.991 -4.421 1.00 7.90 C ATOM 451 C LYS A 29 53.540 -88.993 -5.059 1.00 6.92 C ATOM 452 O LYS A 29 52.966 -90.049 -5.310 1.00 6.87 O ATOM 453 CB LYS A 29 54.777 -88.719 -2.924 1.00 10.28 C ATOM 454 CG LYS A 29 56.096 -88.967 -2.189 1.00 14.94 C ATOM 455 CD LYS A 29 55.879 -88.679 -0.703 1.00 19.69 C ATOM 456 CE LYS A 29 57.169 -88.909 0.090 1.00 22.63 C ATOM 457 NZ LYS A 29 58.314 -88.307 -0.649 1.00 24.98 N ATOM 458 H LYS A 29 56.060 -87.195 -4.536 1.00 0.00 H ATOM 459 HA LYS A 29 55.381 -89.960 -4.568 1.00 0.00 H ATOM 460 HB2 LYS A 29 54.476 -87.691 -2.777 1.00 0.00 H ATOM 461 HB3 LYS A 29 54.017 -89.371 -2.520 1.00 0.00 H ATOM 462 HG2 LYS A 29 56.399 -89.996 -2.324 1.00 0.00 H ATOM 463 HG3 LYS A 29 56.858 -88.309 -2.577 1.00 0.00 H ATOM 464 HD2 LYS A 29 55.563 -87.652 -0.582 1.00 0.00 H ATOM 465 HD3 LYS A 29 55.109 -89.334 -0.324 1.00 0.00 H ATOM 466 HE2 LYS A 29 57.063 -88.412 1.042 1.00 0.00 H ATOM 467 HE3 LYS A 29 57.332 -89.972 0.200 1.00 0.00 H ATOM 468 HZ1 LYS A 29 58.531 -88.886 -1.484 1.00 0.00 H ATOM 469 HZ2 LYS A 29 59.147 -88.270 -0.026 1.00 0.00 H ATOM 470 HZ3 LYS A 29 58.064 -87.345 -0.953 1.00 0.00 H ATOM 471 N ILE A 30 53.022 -87.794 -5.364 1.00 4.57 N ATOM 472 CA ILE A 30 51.717 -87.657 -6.017 1.00 5.58 C ATOM 473 C ILE A 30 51.780 -88.271 -7.420 1.00 7.26 C ATOM 474 O ILE A 30 50.837 -88.929 -7.848 1.00 9.46 O ATOM 475 CB ILE A 30 51.299 -86.180 -6.063 1.00 5.36 C ATOM 476 CG1 ILE A 30 50.975 -85.738 -4.627 1.00 2.94 C ATOM 477 CG2 ILE A 30 50.057 -86.001 -6.956 1.00 2.78 C ATOM 478 CD1 ILE A 30 50.474 -84.294 -4.608 1.00 2.00 C ATOM 479 H ILE A 30 53.540 -86.986 -5.161 1.00 0.00 H ATOM 480 HA ILE A 30 50.966 -88.208 -5.463 1.00 0.00 H ATOM 481 HB ILE A 30 52.116 -85.589 -6.444 1.00 0.00 H ATOM 482 HG12 ILE A 30 50.209 -86.382 -4.219 1.00 0.00 H ATOM 483 HG13 ILE A 30 51.871 -85.813 -4.029 1.00 0.00 H ATOM 484 HG21 ILE A 30 49.246 -86.595 -6.565 1.00 0.00 H ATOM 485 HG22 ILE A 30 50.278 -86.315 -7.963 1.00 0.00 H ATOM 486 HG23 ILE A 30 49.765 -84.962 -6.970 1.00 0.00 H ATOM 487 HD11 ILE A 30 50.579 -83.891 -3.612 1.00 0.00 H ATOM 488 HD12 ILE A 30 49.431 -84.273 -4.896 1.00 0.00 H ATOM 489 HD13 ILE A 30 51.052 -83.701 -5.301 1.00 0.00 H ATOM 490 N GLN A 31 52.886 -88.061 -8.131 1.00 7.06 N ATOM 491 CA GLN A 31 53.034 -88.612 -9.482 1.00 8.67 C ATOM 492 C GLN A 31 52.933 -90.131 -9.421 1.00 10.90 C ATOM 493 O GLN A 31 52.292 -90.764 -10.260 1.00 9.63 O ATOM 494 CB GLN A 31 54.413 -88.223 -10.032 1.00 9.12 C ATOM 495 CG GLN A 31 54.621 -88.823 -11.429 1.00 10.76 C ATOM 496 CD GLN A 31 55.991 -88.426 -11.968 1.00 13.78 C ATOM 497 OE1 GLN A 31 56.353 -88.808 -13.081 1.00 14.48 O ATOM 498 NE2 GLN A 31 56.783 -87.689 -11.238 1.00 14.76 N ATOM 499 H GLN A 31 53.616 -87.527 -7.753 1.00 0.00 H ATOM 500 HA GLN A 31 52.257 -88.217 -10.117 1.00 0.00 H ATOM 501 HB2 GLN A 31 54.479 -87.147 -10.098 1.00 0.00 H ATOM 502 HB3 GLN A 31 55.178 -88.590 -9.363 1.00 0.00 H ATOM 503 HG2 GLN A 31 54.562 -89.900 -11.377 1.00 0.00 H ATOM 504 HG3 GLN A 31 53.856 -88.454 -12.094 1.00 0.00 H ATOM 505 HE21 GLN A 31 56.495 -87.393 -10.349 1.00 0.00 H ATOM 506 HE22 GLN A 31 57.665 -87.432 -11.579 1.00 0.00 H ATOM 507 N ASP A 32 53.602 -90.692 -8.441 1.00 10.93 N ATOM 508 CA ASP A 32 53.615 -92.137 -8.288 1.00 14.01 C ATOM 509 C ASP A 32 52.196 -92.668 -8.084 1.00 14.04 C ATOM 510 O ASP A 32 51.840 -93.730 -8.593 1.00 13.39 O ATOM 511 CB ASP A 32 54.460 -92.516 -7.071 1.00 18.01 C ATOM 512 CG ASP A 32 55.934 -92.240 -7.347 1.00 24.33 C ATOM 513 OD1 ASP A 32 56.293 -92.143 -8.509 1.00 26.29 O ATOM 514 OD2 ASP A 32 56.683 -92.127 -6.390 1.00 25.17 O ATOM 515 H ASP A 32 54.120 -90.121 -7.829 1.00 0.00 H ATOM 516 HA ASP A 32 54.042 -92.588 -9.171 1.00 0.00 H ATOM 517 HB2 ASP A 32 54.126 -91.930 -6.229 1.00 0.00 H ATOM 518 HB3 ASP A 32 54.327 -93.569 -6.870 1.00 0.00 H ATOM 519 N LYS A 33 51.408 -91.944 -7.289 1.00 14.22 N ATOM 520 CA LYS A 33 50.046 -92.371 -6.965 1.00 14.00 C ATOM 521 C LYS A 33 48.996 -92.035 -8.041 1.00 12.37 C ATOM 522 O LYS A 33 48.067 -92.816 -8.247 1.00 12.17 O ATOM 523 CB LYS A 33 49.587 -91.708 -5.667 1.00 18.62 C ATOM 524 CG LYS A 33 50.536 -92.059 -4.499 1.00 24.00 C ATOM 525 CD LYS A 33 49.726 -92.199 -3.208 1.00 27.61 C ATOM 526 CE LYS A 33 50.655 -92.455 -2.015 1.00 27.64 C ATOM 527 NZ LYS A 33 51.010 -93.901 -1.961 1.00 30.06 N ATOM 528 H LYS A 33 51.763 -91.129 -6.877 1.00 0.00 H ATOM 529 HA LYS A 33 50.041 -93.440 -6.837 1.00 0.00 H ATOM 530 HB2 LYS A 33 49.572 -90.643 -5.846 1.00 0.00 H ATOM 531 HB3 LYS A 33 48.586 -92.042 -5.440 1.00 0.00 H ATOM 532 HG2 LYS A 33 51.049 -92.989 -4.702 1.00 0.00 H ATOM 533 HG3 LYS A 33 51.258 -91.271 -4.375 1.00 0.00 H ATOM 534 HD2 LYS A 33 49.165 -91.293 -3.040 1.00 0.00 H ATOM 535 HD3 LYS A 33 49.044 -93.029 -3.315 1.00 0.00 H ATOM 536 HE2 LYS A 33 51.557 -91.868 -2.117 1.00 0.00 H ATOM 537 HE3 LYS A 33 50.143 -92.174 -1.106 1.00 0.00 H ATOM 538 HZ1 LYS A 33 51.945 -94.012 -1.521 1.00 0.00 H ATOM 539 HZ2 LYS A 33 51.032 -94.287 -2.927 1.00 0.00 H ATOM 540 HZ3 LYS A 33 50.302 -94.412 -1.398 1.00 0.00 H ATOM 541 N GLU A 34 49.071 -90.842 -8.649 1.00 10.11 N ATOM 542 CA GLU A 34 48.027 -90.403 -9.604 1.00 10.07 C ATOM 543 C GLU A 34 48.447 -90.319 -11.081 1.00 9.32 C ATOM 544 O GLU A 34 47.593 -90.257 -11.966 1.00 11.61 O ATOM 545 CB GLU A 34 47.516 -89.036 -9.125 1.00 14.77 C ATOM 546 CG GLU A 34 46.820 -89.217 -7.769 1.00 18.75 C ATOM 547 CD GLU A 34 45.506 -89.973 -7.939 1.00 22.28 C ATOM 548 OE1 GLU A 34 44.999 -89.998 -9.049 1.00 21.95 O ATOM 549 OE2 GLU A 34 45.028 -90.519 -6.958 1.00 25.19 O ATOM 550 H GLU A 34 49.783 -90.216 -8.392 1.00 0.00 H ATOM 551 HA GLU A 34 47.196 -91.089 -9.549 1.00 0.00 H ATOM 552 HB2 GLU A 34 48.359 -88.367 -9.008 1.00 0.00 H ATOM 553 HB3 GLU A 34 46.837 -88.637 -9.861 1.00 0.00 H ATOM 554 HG2 GLU A 34 47.494 -89.801 -7.159 1.00 0.00 H ATOM 555 HG3 GLU A 34 46.634 -88.252 -7.319 1.00 0.00 H ATOM 556 N GLY A 35 49.748 -90.352 -11.347 1.00 7.22 N ATOM 557 CA GLY A 35 50.239 -90.315 -12.731 1.00 6.29 C ATOM 558 C GLY A 35 50.297 -88.896 -13.313 1.00 6.93 C ATOM 559 O GLY A 35 50.483 -88.715 -14.516 1.00 7.41 O ATOM 560 H GLY A 35 50.397 -90.422 -10.613 1.00 0.00 H ATOM 561 HA2 GLY A 35 51.230 -90.740 -12.750 1.00 0.00 H ATOM 562 HA3 GLY A 35 49.585 -90.908 -13.356 1.00 0.00 H ATOM 563 N ILE A 36 50.135 -87.905 -12.452 1.00 5.86 N ATOM 564 CA ILE A 36 50.168 -86.504 -12.890 1.00 6.07 C ATOM 565 C ILE A 36 51.625 -86.004 -12.912 1.00 6.36 C ATOM 566 O ILE A 36 52.259 -85.959 -11.858 1.00 6.18 O ATOM 567 CB ILE A 36 49.369 -85.648 -11.900 1.00 7.47 C ATOM 568 CG1 ILE A 36 47.958 -86.243 -11.686 1.00 8.52 C ATOM 569 CG2 ILE A 36 49.238 -84.220 -12.454 1.00 7.36 C ATOM 570 CD1 ILE A 36 47.414 -85.799 -10.323 1.00 9.49 C ATOM 571 H ILE A 36 49.975 -88.110 -11.503 1.00 0.00 H ATOM 572 HA ILE A 36 49.718 -86.418 -13.861 1.00 0.00 H ATOM 573 HB ILE A 36 49.898 -85.620 -10.960 1.00 0.00 H ATOM 574 HG12 ILE A 36 47.294 -85.900 -12.466 1.00 0.00 H ATOM 575 HG13 ILE A 36 48.005 -87.320 -11.709 1.00 0.00 H ATOM 576 HG21 ILE A 36 48.579 -84.227 -13.310 1.00 0.00 H ATOM 577 HG22 ILE A 36 50.207 -83.851 -12.754 1.00 0.00 H ATOM 578 HG23 ILE A 36 48.826 -83.576 -11.693 1.00 0.00 H ATOM 579 HD11 ILE A 36 46.451 -86.258 -10.155 1.00 0.00 H ATOM 580 HD12 ILE A 36 47.306 -84.724 -10.312 1.00 0.00 H ATOM 581 HD13 ILE A 36 48.098 -86.101 -9.545 1.00 0.00 H ATOM 582 N PRO A 37 52.188 -85.623 -14.050 1.00 8.65 N ATOM 583 CA PRO A 37 53.601 -85.130 -14.082 1.00 9.18 C ATOM 584 C PRO A 37 53.804 -83.890 -13.174 1.00 9.85 C ATOM 585 O PRO A 37 52.978 -82.978 -13.188 1.00 8.51 O ATOM 586 CB PRO A 37 53.866 -84.796 -15.563 1.00 11.42 C ATOM 587 CG PRO A 37 52.794 -85.506 -16.332 1.00 9.27 C ATOM 588 CD PRO A 37 51.586 -85.624 -15.398 1.00 8.33 C ATOM 589 HA PRO A 37 54.234 -85.924 -13.756 1.00 0.00 H ATOM 590 HB2 PRO A 37 53.799 -83.726 -15.726 1.00 0.00 H ATOM 591 HB3 PRO A 37 54.840 -85.157 -15.862 1.00 0.00 H ATOM 592 HG2 PRO A 37 52.533 -84.946 -17.222 1.00 0.00 H ATOM 593 HG3 PRO A 37 53.130 -86.497 -16.609 1.00 0.00 H ATOM 594 HD2 PRO A 37 50.919 -84.779 -15.512 1.00 0.00 H ATOM 595 HD3 PRO A 37 51.071 -86.553 -15.581 1.00 0.00 H ATOM 596 N PRO A 38 54.871 -83.838 -12.380 1.00 8.71 N ATOM 597 CA PRO A 38 55.137 -82.681 -11.458 1.00 9.08 C ATOM 598 C PRO A 38 55.043 -81.300 -12.125 1.00 9.28 C ATOM 599 O PRO A 38 54.691 -80.327 -11.459 1.00 6.50 O ATOM 600 CB PRO A 38 56.568 -82.922 -10.960 1.00 10.31 C ATOM 601 CG PRO A 38 56.770 -84.394 -11.054 1.00 10.81 C ATOM 602 CD PRO A 38 55.934 -84.866 -12.248 1.00 12.00 C ATOM 603 HA PRO A 38 54.429 -82.695 -10.654 1.00 0.00 H ATOM 604 HB2 PRO A 38 57.281 -82.404 -11.592 1.00 0.00 H ATOM 605 HB3 PRO A 38 56.672 -82.594 -9.938 1.00 0.00 H ATOM 606 HG2 PRO A 38 57.818 -84.622 -11.213 1.00 0.00 H ATOM 607 HG3 PRO A 38 56.417 -84.876 -10.152 1.00 0.00 H ATOM 608 HD2 PRO A 38 56.537 -84.907 -13.146 1.00 0.00 H ATOM 609 HD3 PRO A 38 55.503 -85.827 -12.028 1.00 0.00 H ATOM 610 N ASP A 39 55.374 -81.189 -13.402 1.00 11.20 N ATOM 611 CA ASP A 39 55.329 -79.883 -14.060 1.00 14.96 C ATOM 612 C ASP A 39 53.896 -79.404 -14.276 1.00 13.99 C ATOM 613 O ASP A 39 53.668 -78.225 -14.548 1.00 13.75 O ATOM 614 CB ASP A 39 56.095 -79.919 -15.387 1.00 24.16 C ATOM 615 CG ASP A 39 57.594 -80.041 -15.129 1.00 31.06 C ATOM 616 OD1 ASP A 39 58.016 -79.728 -14.028 1.00 35.55 O ATOM 617 OD2 ASP A 39 58.299 -80.443 -16.040 1.00 34.22 O ATOM 618 H ASP A 39 55.676 -81.982 -13.899 1.00 0.00 H ATOM 619 HA ASP A 39 55.824 -79.183 -13.403 1.00 0.00 H ATOM 620 HB2 ASP A 39 55.765 -80.767 -15.970 1.00 0.00 H ATOM 621 HB3 ASP A 39 55.891 -78.990 -15.898 1.00 0.00 H ATOM 622 N GLN A 40 52.929 -80.316 -14.167 1.00 11.60 N ATOM 623 CA GLN A 40 51.520 -79.956 -14.367 1.00 10.76 C ATOM 624 C GLN A 40 50.800 -79.752 -13.035 1.00 8.01 C ATOM 625 O GLN A 40 49.597 -79.490 -13.007 1.00 8.96 O ATOM 626 CB GLN A 40 50.798 -81.043 -15.168 1.00 11.14 C ATOM 627 CG GLN A 40 51.306 -81.035 -16.607 1.00 14.85 C ATOM 628 CD GLN A 40 50.588 -82.105 -17.424 1.00 16.11 C ATOM 629 OE1 GLN A 40 49.684 -82.770 -16.919 1.00 20.52 O ATOM 630 NE2 GLN A 40 50.948 -82.322 -18.660 1.00 18.16 N ATOM 631 H GLN A 40 53.161 -81.239 -13.940 1.00 0.00 H ATOM 632 HA GLN A 40 51.470 -79.026 -14.918 1.00 0.00 H ATOM 633 HB2 GLN A 40 50.988 -82.004 -14.713 1.00 0.00 H ATOM 634 HB3 GLN A 40 49.736 -80.849 -15.166 1.00 0.00 H ATOM 635 HG2 GLN A 40 51.116 -80.058 -17.023 1.00 0.00 H ATOM 636 HG3 GLN A 40 52.368 -81.228 -16.623 1.00 0.00 H ATOM 637 HE21 GLN A 40 51.675 -81.799 -19.057 1.00 0.00 H ATOM 638 HE22 GLN A 40 50.493 -83.009 -19.190 1.00 0.00 H ATOM 639 N GLN A 41 51.530 -79.907 -11.933 1.00 6.52 N ATOM 640 CA GLN A 41 50.938 -79.774 -10.596 1.00 3.87 C ATOM 641 C GLN A 41 51.310 -78.467 -9.897 1.00 4.79 C ATOM 642 O GLN A 41 52.463 -78.038 -9.922 1.00 6.34 O ATOM 643 CB GLN A 41 51.445 -80.909 -9.711 1.00 4.20 C ATOM 644 CG GLN A 41 50.859 -82.242 -10.148 1.00 3.20 C ATOM 645 CD GLN A 41 51.398 -83.329 -9.230 1.00 4.89 C ATOM 646 OE1 GLN A 41 50.881 -84.442 -9.210 1.00 5.21 O ATOM 647 NE2 GLN A 41 52.415 -83.063 -8.456 1.00 7.13 N ATOM 648 H GLN A 41 52.477 -80.143 -12.024 1.00 0.00 H ATOM 649 HA GLN A 41 49.863 -79.848 -10.670 1.00 0.00 H ATOM 650 HB2 GLN A 41 52.518 -80.958 -9.789 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.172 -80.720 -8.683 1.00 0.00 H ATOM 652 HG2 GLN A 41 49.783 -82.208 -10.082 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.165 -82.459 -11.159 1.00 0.00 H ATOM 654 HE21 GLN A 41 52.821 -82.171 -8.470 1.00 0.00 H ATOM 655 HE22 GLN A 41 52.776 -83.755 -7.867 1.00 0.00 H ATOM 656 N ARG A 42 50.324 -77.883 -9.210 1.00 5.73 N ATOM 657 CA ARG A 42 50.536 -76.670 -8.421 1.00 6.97 C ATOM 658 C ARG A 42 49.987 -76.916 -7.017 1.00 7.15 C ATOM 659 O ARG A 42 48.812 -77.230 -6.857 1.00 7.33 O ATOM 660 CB ARG A 42 49.868 -75.456 -9.072 1.00 13.23 C ATOM 661 CG ARG A 42 49.909 -74.227 -8.164 1.00 21.27 C ATOM 662 CD ARG A 42 49.452 -73.024 -8.993 1.00 26.14 C ATOM 663 NE ARG A 42 49.344 -71.835 -8.156 1.00 32.26 N ATOM 664 CZ ARG A 42 48.822 -70.708 -8.631 1.00 34.32 C ATOM 665 NH1 ARG A 42 48.046 -70.740 -9.680 1.00 36.39 N ATOM 666 NH2 ARG A 42 49.088 -69.570 -8.050 1.00 35.30 N ATOM 667 H ARG A 42 49.440 -78.304 -9.201 1.00 0.00 H ATOM 668 HA ARG A 42 51.593 -76.483 -8.340 1.00 0.00 H ATOM 669 HB2 ARG A 42 50.464 -75.261 -9.949 1.00 0.00 H ATOM 670 HB3 ARG A 42 48.847 -75.713 -9.294 1.00 0.00 H ATOM 671 HG2 ARG A 42 49.243 -74.371 -7.325 1.00 0.00 H ATOM 672 HG3 ARG A 42 50.915 -74.063 -7.812 1.00 0.00 H ATOM 673 HD2 ARG A 42 50.184 -72.854 -9.767 1.00 0.00 H ATOM 674 HD3 ARG A 42 48.485 -73.258 -9.421 1.00 0.00 H ATOM 675 HE ARG A 42 49.662 -71.866 -7.230 1.00 0.00 H ATOM 676 HH11 ARG A 42 47.843 -71.612 -10.126 1.00 0.00 H ATOM 677 HH12 ARG A 42 47.653 -69.893 -10.037 1.00 0.00 H ATOM 678 HH21 ARG A 42 49.685 -69.545 -7.248 1.00 0.00 H ATOM 679 HH22 ARG A 42 48.695 -68.723 -8.408 1.00 0.00 H ATOM 680 N LEU A 43 50.841 -76.803 -5.998 1.00 4.65 N ATOM 681 CA LEU A 43 50.432 -77.047 -4.607 1.00 3.51 C ATOM 682 C LEU A 43 50.243 -75.738 -3.851 1.00 5.56 C ATOM 683 O LEU A 43 51.099 -74.851 -3.879 1.00 4.19 O ATOM 684 CB LEU A 43 51.492 -77.922 -3.925 1.00 3.74 C ATOM 685 CG LEU A 43 51.524 -79.338 -4.520 1.00 6.32 C ATOM 686 CD1 LEU A 43 52.733 -80.081 -3.943 1.00 9.55 C ATOM 687 CD2 LEU A 43 50.242 -80.106 -4.147 1.00 6.41 C ATOM 688 H LEU A 43 51.772 -76.559 -6.186 1.00 0.00 H ATOM 689 HA LEU A 43 49.490 -77.570 -4.603 1.00 0.00 H ATOM 690 HB2 LEU A 43 52.465 -77.463 -4.035 1.00 0.00 H ATOM 691 HB3 LEU A 43 51.232 -77.970 -2.879 1.00 0.00 H ATOM 692 HG LEU A 43 51.615 -79.278 -5.595 1.00 0.00 H ATOM 693 HD11 LEU A 43 53.639 -79.683 -4.377 1.00 0.00 H ATOM 694 HD12 LEU A 43 52.654 -81.133 -4.176 1.00 0.00 H ATOM 695 HD13 LEU A 43 52.759 -79.950 -2.872 1.00 0.00 H ATOM 696 HD21 LEU A 43 49.969 -79.887 -3.126 1.00 0.00 H ATOM 697 HD22 LEU A 43 50.414 -81.168 -4.250 1.00 0.00 H ATOM 698 HD23 LEU A 43 49.441 -79.814 -4.804 1.00 0.00 H ATOM 699 N ILE A 44 49.090 -75.630 -3.190 1.00 4.58 N ATOM 700 CA ILE A 44 48.737 -74.431 -2.432 1.00 5.55 C ATOM 701 C ILE A 44 48.315 -74.783 -1.009 1.00 5.46 C ATOM 702 O ILE A 44 47.602 -75.763 -0.782 1.00 6.04 O ATOM 703 CB ILE A 44 47.601 -73.708 -3.162 1.00 6.80 C ATOM 704 CG1 ILE A 44 48.037 -73.498 -4.634 1.00 10.31 C ATOM 705 CG2 ILE A 44 47.313 -72.362 -2.472 1.00 7.39 C ATOM 706 CD1 ILE A 44 47.328 -72.300 -5.264 1.00 13.90 C ATOM 707 H ILE A 44 48.448 -76.368 -3.234 1.00 0.00 H ATOM 708 HA ILE A 44 49.584 -73.759 -2.392 1.00 0.00 H ATOM 709 HB ILE A 44 46.711 -74.321 -3.133 1.00 0.00 H ATOM 710 HG12 ILE A 44 49.105 -73.328 -4.678 1.00 0.00 H ATOM 711 HG13 ILE A 44 47.801 -74.387 -5.201 1.00 0.00 H ATOM 712 HG21 ILE A 44 46.400 -71.942 -2.872 1.00 0.00 H ATOM 713 HG22 ILE A 44 48.130 -71.681 -2.653 1.00 0.00 H ATOM 714 HG23 ILE A 44 47.198 -72.512 -1.409 1.00 0.00 H ATOM 715 HD11 ILE A 44 47.367 -72.382 -6.340 1.00 0.00 H ATOM 716 HD12 ILE A 44 47.824 -71.394 -4.952 1.00 0.00 H ATOM 717 HD13 ILE A 44 46.299 -72.279 -4.939 1.00 0.00 H ATOM 718 N PHE A 45 48.753 -73.958 -0.058 1.00 6.75 N ATOM 719 CA PHE A 45 48.413 -74.158 1.352 1.00 4.70 C ATOM 720 C PHE A 45 48.130 -72.818 2.013 1.00 6.34 C ATOM 721 O PHE A 45 48.909 -71.888 1.884 1.00 5.45 O ATOM 722 CB PHE A 45 49.555 -74.865 2.083 1.00 5.51 C ATOM 723 CG PHE A 45 49.194 -75.028 3.541 1.00 5.98 C ATOM 724 CD1 PHE A 45 48.200 -75.939 3.915 1.00 6.86 C ATOM 725 CD2 PHE A 45 49.852 -74.270 4.519 1.00 5.87 C ATOM 726 CE1 PHE A 45 47.863 -76.094 5.265 1.00 6.68 C ATOM 727 CE2 PHE A 45 49.515 -74.425 5.869 1.00 6.64 C ATOM 728 CZ PHE A 45 48.521 -75.337 6.242 1.00 6.84 C ATOM 729 H PHE A 45 49.303 -73.192 -0.318 1.00 0.00 H ATOM 730 HA PHE A 45 47.525 -74.774 1.421 1.00 0.00 H ATOM 731 HB2 PHE A 45 49.713 -75.836 1.641 1.00 0.00 H ATOM 732 HB3 PHE A 45 50.456 -74.280 1.996 1.00 0.00 H ATOM 733 HD1 PHE A 45 47.692 -76.523 3.161 1.00 0.00 H ATOM 734 HD2 PHE A 45 50.619 -73.566 4.231 1.00 0.00 H ATOM 735 HE1 PHE A 45 47.096 -76.797 5.554 1.00 0.00 H ATOM 736 HE2 PHE A 45 50.023 -73.841 6.623 1.00 0.00 H ATOM 737 HZ PHE A 45 48.261 -75.456 7.284 1.00 0.00 H ATOM 738 N ALA A 46 47.018 -72.729 2.725 1.00 6.53 N ATOM 739 CA ALA A 46 46.649 -71.497 3.414 1.00 7.15 C ATOM 740 C ALA A 46 46.720 -70.278 2.490 1.00 9.00 C ATOM 741 O ALA A 46 47.028 -69.170 2.931 1.00 11.15 O ATOM 742 CB ALA A 46 47.543 -71.308 4.641 1.00 8.99 C ATOM 743 H ALA A 46 46.437 -73.514 2.806 1.00 0.00 H ATOM 744 HA ALA A 46 45.630 -71.600 3.757 1.00 0.00 H ATOM 745 HB1 ALA A 46 48.510 -70.945 4.329 1.00 0.00 H ATOM 746 HB2 ALA A 46 47.661 -72.254 5.150 1.00 0.00 H ATOM 747 HB3 ALA A 46 47.089 -70.594 5.311 1.00 0.00 H ATOM 748 N GLY A 47 46.363 -70.480 1.224 1.00 9.35 N ATOM 749 CA GLY A 47 46.316 -69.373 0.265 1.00 11.68 C ATOM 750 C GLY A 47 47.660 -69.010 -0.377 1.00 11.14 C ATOM 751 O GLY A 47 47.701 -68.095 -1.200 1.00 13.93 O ATOM 752 H GLY A 47 46.070 -71.371 0.941 1.00 0.00 H ATOM 753 HA2 GLY A 47 45.627 -69.629 -0.526 1.00 0.00 H ATOM 754 HA3 GLY A 47 45.933 -68.500 0.774 1.00 0.00 H ATOM 755 N LYS A 48 48.759 -69.695 -0.026 1.00 10.47 N ATOM 756 CA LYS A 48 50.073 -69.376 -0.619 1.00 8.82 C ATOM 757 C LYS A 48 50.565 -70.515 -1.512 1.00 7.68 C ATOM 758 O LYS A 48 50.418 -71.693 -1.173 1.00 6.47 O ATOM 759 CB LYS A 48 51.113 -69.101 0.485 1.00 9.74 C ATOM 760 CG LYS A 48 50.943 -70.084 1.632 1.00 14.14 C ATOM 761 CD LYS A 48 52.049 -69.861 2.663 1.00 16.32 C ATOM 762 CE LYS A 48 51.879 -70.849 3.819 1.00 20.04 C ATOM 763 NZ LYS A 48 52.852 -70.522 4.900 1.00 23.92 N ATOM 764 H LYS A 48 48.699 -70.407 0.639 1.00 0.00 H ATOM 765 HA LYS A 48 49.989 -68.472 -1.207 1.00 0.00 H ATOM 766 HB2 LYS A 48 52.110 -69.196 0.077 1.00 0.00 H ATOM 767 HB3 LYS A 48 50.979 -68.096 0.859 1.00 0.00 H ATOM 768 HG2 LYS A 48 49.985 -69.914 2.097 1.00 0.00 H ATOM 769 HG3 LYS A 48 50.999 -71.093 1.255 1.00 0.00 H ATOM 770 HD2 LYS A 48 53.012 -70.013 2.196 1.00 0.00 H ATOM 771 HD3 LYS A 48 51.989 -68.852 3.043 1.00 0.00 H ATOM 772 HE2 LYS A 48 50.874 -70.781 4.207 1.00 0.00 H ATOM 773 HE3 LYS A 48 52.061 -71.853 3.464 1.00 0.00 H ATOM 774 HZ1 LYS A 48 53.797 -70.861 4.631 1.00 0.00 H ATOM 775 HZ2 LYS A 48 52.555 -70.983 5.784 1.00 0.00 H ATOM 776 HZ3 LYS A 48 52.883 -69.492 5.039 1.00 0.00 H ATOM 777 N GLN A 49 51.161 -70.153 -2.646 1.00 8.89 N ATOM 778 CA GLN A 49 51.688 -71.150 -3.574 1.00 7.18 C ATOM 779 C GLN A 49 53.017 -71.665 -3.028 1.00 8.23 C ATOM 780 O GLN A 49 53.905 -70.876 -2.705 1.00 9.70 O ATOM 781 CB GLN A 49 51.874 -70.504 -4.949 1.00 11.67 C ATOM 782 CG GLN A 49 51.965 -71.582 -6.031 1.00 15.82 C ATOM 783 CD GLN A 49 52.105 -70.931 -7.403 1.00 20.21 C ATOM 784 OE1 GLN A 49 52.231 -71.625 -8.412 1.00 23.23 O ATOM 785 NE2 GLN A 49 52.094 -69.629 -7.500 1.00 20.67 N ATOM 786 H GLN A 49 51.261 -69.201 -2.862 1.00 0.00 H ATOM 787 HA GLN A 49 50.988 -71.971 -3.650 1.00 0.00 H ATOM 788 HB2 GLN A 49 51.027 -69.860 -5.131 1.00 0.00 H ATOM 789 HB3 GLN A 49 52.778 -69.913 -4.950 1.00 0.00 H ATOM 790 HG2 GLN A 49 52.825 -72.208 -5.841 1.00 0.00 H ATOM 791 HG3 GLN A 49 51.070 -72.186 -6.012 1.00 0.00 H ATOM 792 HE21 GLN A 49 51.995 -69.079 -6.695 1.00 0.00 H ATOM 793 HE22 GLN A 49 52.183 -69.203 -8.378 1.00 0.00 H ATOM 794 N LEU A 50 53.152 -72.985 -2.912 1.00 6.51 N ATOM 795 CA LEU A 50 54.387 -73.568 -2.385 1.00 7.41 C ATOM 796 C LEU A 50 55.421 -73.763 -3.494 1.00 8.27 C ATOM 797 O LEU A 50 55.094 -74.214 -4.591 1.00 8.34 O ATOM 798 CB LEU A 50 54.091 -74.916 -1.727 1.00 7.13 C ATOM 799 CG LEU A 50 52.923 -74.780 -0.745 1.00 7.53 C ATOM 800 CD1 LEU A 50 52.616 -76.152 -0.140 1.00 8.14 C ATOM 801 CD2 LEU A 50 53.280 -73.792 0.372 1.00 9.11 C ATOM 802 H LEU A 50 52.412 -73.572 -3.171 1.00 0.00 H ATOM 803 HA LEU A 50 54.802 -72.909 -1.637 1.00 0.00 H ATOM 804 HB2 LEU A 50 53.843 -75.651 -2.481 1.00 0.00 H ATOM 805 HB3 LEU A 50 54.976 -75.245 -1.204 1.00 0.00 H ATOM 806 HG LEU A 50 52.056 -74.424 -1.282 1.00 0.00 H ATOM 807 HD11 LEU A 50 53.403 -76.428 0.546 1.00 0.00 H ATOM 808 HD12 LEU A 50 52.552 -76.887 -0.929 1.00 0.00 H ATOM 809 HD13 LEU A 50 51.676 -76.111 0.389 1.00 0.00 H ATOM 810 HD21 LEU A 50 52.630 -73.951 1.219 1.00 0.00 H ATOM 811 HD22 LEU A 50 53.155 -72.782 0.012 1.00 0.00 H ATOM 812 HD23 LEU A 50 54.301 -73.941 0.672 1.00 0.00 H ATOM 813 N GLU A 51 56.677 -73.403 -3.197 1.00 9.43 N ATOM 814 CA GLU A 51 57.756 -73.529 -4.187 1.00 11.90 C ATOM 815 C GLU A 51 58.458 -74.885 -4.096 1.00 11.49 C ATOM 816 O GLU A 51 58.503 -75.512 -3.037 1.00 9.88 O ATOM 817 CB GLU A 51 58.770 -72.397 -4.019 1.00 16.56 C ATOM 818 CG GLU A 51 58.133 -71.077 -4.458 1.00 26.06 C ATOM 819 CD GLU A 51 59.128 -69.933 -4.297 1.00 29.86 C ATOM 820 OE1 GLU A 51 60.124 -70.132 -3.622 1.00 32.13 O ATOM 821 OE2 GLU A 51 58.879 -68.875 -4.851 1.00 33.44 O ATOM 822 H GLU A 51 56.877 -73.032 -2.314 1.00 0.00 H ATOM 823 HA GLU A 51 57.315 -73.461 -5.172 1.00 0.00 H ATOM 824 HB2 GLU A 51 59.074 -72.338 -2.984 1.00 0.00 H ATOM 825 HB3 GLU A 51 59.632 -72.594 -4.640 1.00 0.00 H ATOM 826 HG2 GLU A 51 57.850 -71.163 -5.497 1.00 0.00 H ATOM 827 HG3 GLU A 51 57.250 -70.873 -3.870 1.00 0.00 H ATOM 828 N ASP A 52 58.960 -75.344 -5.245 1.00 12.71 N ATOM 829 CA ASP A 52 59.613 -76.651 -5.322 1.00 16.56 C ATOM 830 C ASP A 52 60.950 -76.701 -4.564 1.00 15.83 C ATOM 831 O ASP A 52 61.432 -77.785 -4.237 1.00 17.21 O ATOM 832 CB ASP A 52 59.829 -77.034 -6.785 1.00 21.05 C ATOM 833 CG ASP A 52 58.484 -77.281 -7.452 1.00 25.12 C ATOM 834 OD1 ASP A 52 57.480 -77.153 -6.774 1.00 28.37 O ATOM 835 OD2 ASP A 52 58.478 -77.590 -8.632 1.00 25.82 O ATOM 836 H ASP A 52 58.864 -74.821 -6.062 1.00 0.00 H ATOM 837 HA ASP A 52 58.974 -77.382 -4.875 1.00 0.00 H ATOM 838 HB2 ASP A 52 60.347 -76.245 -7.303 1.00 0.00 H ATOM 839 HB3 ASP A 52 60.406 -77.937 -6.826 1.00 0.00 H ATOM 840 N GLY A 53 61.556 -75.547 -4.298 1.00 15.00 N ATOM 841 CA GLY A 53 62.849 -75.508 -3.590 1.00 11.77 C ATOM 842 C GLY A 53 62.700 -75.350 -2.068 1.00 11.10 C ATOM 843 O GLY A 53 63.703 -75.248 -1.361 1.00 11.25 O ATOM 844 H GLY A 53 61.141 -74.707 -4.587 1.00 0.00 H ATOM 845 HA2 GLY A 53 63.388 -76.426 -3.785 1.00 0.00 H ATOM 846 HA3 GLY A 53 63.421 -74.680 -3.980 1.00 0.00 H ATOM 847 N ARG A 54 61.472 -75.346 -1.561 1.00 8.53 N ATOM 848 CA ARG A 54 61.250 -75.215 -0.103 1.00 9.05 C ATOM 849 C ARG A 54 60.748 -76.540 0.504 1.00 8.96 C ATOM 850 O ARG A 54 60.325 -77.444 -0.221 1.00 11.60 O ATOM 851 CB ARG A 54 60.216 -74.119 0.161 1.00 7.97 C ATOM 852 CG ARG A 54 60.692 -72.740 -0.323 1.00 9.62 C ATOM 853 CD ARG A 54 62.003 -72.334 0.356 1.00 12.20 C ATOM 854 NE ARG A 54 62.225 -70.901 0.197 1.00 18.23 N ATOM 855 CZ ARG A 54 63.187 -70.277 0.869 1.00 22.08 C ATOM 856 NH1 ARG A 54 64.310 -70.893 1.123 1.00 23.38 N ATOM 857 NH2 ARG A 54 63.008 -69.050 1.278 1.00 25.50 N ATOM 858 H ARG A 54 60.698 -75.445 -2.161 1.00 0.00 H ATOM 859 HA ARG A 54 62.174 -74.961 0.389 1.00 0.00 H ATOM 860 HB2 ARG A 54 59.314 -74.370 -0.367 1.00 0.00 H ATOM 861 HB3 ARG A 54 60.008 -74.073 1.220 1.00 0.00 H ATOM 862 HG2 ARG A 54 60.797 -72.727 -1.398 1.00 0.00 H ATOM 863 HG3 ARG A 54 59.932 -72.015 -0.072 1.00 0.00 H ATOM 864 HD2 ARG A 54 61.943 -72.568 1.407 1.00 0.00 H ATOM 865 HD3 ARG A 54 62.828 -72.870 -0.088 1.00 0.00 H ATOM 866 HE ARG A 54 61.655 -70.391 -0.416 1.00 0.00 H ATOM 867 HH11 ARG A 54 64.445 -71.835 0.813 1.00 0.00 H ATOM 868 HH12 ARG A 54 65.035 -70.424 1.627 1.00 0.00 H ATOM 869 HH21 ARG A 54 62.147 -68.579 1.086 1.00 0.00 H ATOM 870 HH22 ARG A 54 63.733 -68.581 1.782 1.00 0.00 H ATOM 871 N THR A 55 60.802 -76.646 1.850 1.00 9.05 N ATOM 872 CA THR A 55 60.349 -77.864 2.557 1.00 9.03 C ATOM 873 C THR A 55 59.019 -77.639 3.275 1.00 8.15 C ATOM 874 O THR A 55 58.570 -76.509 3.459 1.00 5.91 O ATOM 875 CB THR A 55 61.348 -78.307 3.633 1.00 11.15 C ATOM 876 OG1 THR A 55 61.415 -77.321 4.655 1.00 11.95 O ATOM 877 CG2 THR A 55 62.735 -78.499 3.017 1.00 11.71 C ATOM 878 H THR A 55 61.148 -75.890 2.368 1.00 0.00 H ATOM 879 HA THR A 55 60.227 -78.661 1.848 1.00 0.00 H ATOM 880 HB THR A 55 61.018 -79.246 4.052 1.00 0.00 H ATOM 881 HG1 THR A 55 61.819 -77.722 5.429 1.00 0.00 H ATOM 882 HG21 THR A 55 63.348 -79.084 3.690 1.00 0.00 H ATOM 883 HG22 THR A 55 63.194 -77.536 2.856 1.00 0.00 H ATOM 884 HG23 THR A 55 62.642 -79.017 2.074 1.00 0.00 H ATOM 885 N LEU A 56 58.417 -78.753 3.710 1.00 6.91 N ATOM 886 CA LEU A 56 57.155 -78.694 4.456 1.00 8.29 C ATOM 887 C LEU A 56 57.332 -77.884 5.740 1.00 8.05 C ATOM 888 O LEU A 56 56.476 -77.068 6.082 1.00 10.17 O ATOM 889 CB LEU A 56 56.669 -80.101 4.837 1.00 6.60 C ATOM 890 CG LEU A 56 56.380 -80.947 3.592 1.00 7.73 C ATOM 891 CD1 LEU A 56 56.050 -82.375 4.035 1.00 9.85 C ATOM 892 CD2 LEU A 56 55.183 -80.371 2.822 1.00 8.64 C ATOM 893 H LEU A 56 58.836 -79.625 3.527 1.00 0.00 H ATOM 894 HA LEU A 56 56.404 -78.213 3.859 1.00 0.00 H ATOM 895 HB2 LEU A 56 57.433 -80.590 5.422 1.00 0.00 H ATOM 896 HB3 LEU A 56 55.769 -80.018 5.427 1.00 0.00 H ATOM 897 HG LEU A 56 57.259 -80.969 2.966 1.00 0.00 H ATOM 898 HD11 LEU A 56 55.936 -83.004 3.164 1.00 0.00 H ATOM 899 HD12 LEU A 56 55.130 -82.374 4.600 1.00 0.00 H ATOM 900 HD13 LEU A 56 56.851 -82.755 4.651 1.00 0.00 H ATOM 901 HD21 LEU A 56 54.413 -80.078 3.521 1.00 0.00 H ATOM 902 HD22 LEU A 56 54.789 -81.120 2.152 1.00 0.00 H ATOM 903 HD23 LEU A 56 55.492 -79.516 2.254 1.00 0.00 H ATOM 904 N SER A 57 58.434 -78.123 6.471 1.00 8.92 N ATOM 905 CA SER A 57 58.649 -77.402 7.724 1.00 9.00 C ATOM 906 C SER A 57 58.767 -75.899 7.500 1.00 9.44 C ATOM 907 O SER A 57 58.411 -75.106 8.372 1.00 10.91 O ATOM 908 CB SER A 57 59.886 -77.907 8.469 1.00 10.32 C ATOM 909 OG SER A 57 61.035 -77.703 7.655 1.00 13.59 O ATOM 910 H SER A 57 59.078 -78.795 6.191 1.00 0.00 H ATOM 911 HA SER A 57 57.785 -77.571 8.352 1.00 0.00 H ATOM 912 HB2 SER A 57 59.990 -77.333 9.373 1.00 0.00 H ATOM 913 HB3 SER A 57 59.764 -78.961 8.678 1.00 0.00 H ATOM 914 HG SER A 57 60.789 -77.117 6.936 1.00 0.00 H ATOM 915 N ASP A 58 59.270 -75.508 6.343 1.00 9.11 N ATOM 916 CA ASP A 58 59.428 -74.089 6.050 1.00 7.91 C ATOM 917 C ASP A 58 58.068 -73.402 6.024 1.00 9.12 C ATOM 918 O ASP A 58 57.961 -72.206 6.295 1.00 8.61 O ATOM 919 CB ASP A 58 60.127 -73.902 4.702 1.00 8.41 C ATOM 920 CG ASP A 58 61.587 -74.329 4.806 1.00 11.50 C ATOM 921 OD1 ASP A 58 62.091 -74.381 5.916 1.00 10.05 O ATOM 922 OD2 ASP A 58 62.180 -74.596 3.774 1.00 11.70 O ATOM 923 H ASP A 58 59.555 -76.181 5.684 1.00 0.00 H ATOM 924 HA ASP A 58 60.032 -73.638 6.823 1.00 0.00 H ATOM 925 HB2 ASP A 58 59.631 -74.493 3.949 1.00 0.00 H ATOM 926 HB3 ASP A 58 60.081 -72.863 4.409 1.00 0.00 H ATOM 927 N TYR A 59 57.025 -74.165 5.690 1.00 7.97 N ATOM 928 CA TYR A 59 55.667 -73.618 5.626 1.00 8.45 C ATOM 929 C TYR A 59 54.870 -73.952 6.887 1.00 10.98 C ATOM 930 O TYR A 59 53.648 -73.808 6.909 1.00 12.95 O ATOM 931 CB TYR A 59 54.918 -74.164 4.415 1.00 7.94 C ATOM 932 CG TYR A 59 55.582 -73.676 3.150 1.00 6.91 C ATOM 933 CD1 TYR A 59 55.572 -72.313 2.828 1.00 4.59 C ATOM 934 CD2 TYR A 59 56.212 -74.591 2.297 1.00 6.98 C ATOM 935 CE1 TYR A 59 56.192 -71.868 1.653 1.00 5.39 C ATOM 936 CE2 TYR A 59 56.827 -74.148 1.128 1.00 6.52 C ATOM 937 CZ TYR A 59 56.818 -72.786 0.802 1.00 6.76 C ATOM 938 OH TYR A 59 57.429 -72.349 -0.355 1.00 7.63 O ATOM 939 H TYR A 59 57.168 -75.115 5.492 1.00 0.00 H ATOM 940 HA TYR A 59 55.723 -72.541 5.558 1.00 0.00 H ATOM 941 HB2 TYR A 59 54.928 -75.245 4.425 1.00 0.00 H ATOM 942 HB3 TYR A 59 53.899 -73.812 4.456 1.00 0.00 H ATOM 943 HD1 TYR A 59 55.087 -71.606 3.484 1.00 0.00 H ATOM 944 HD2 TYR A 59 56.223 -75.643 2.544 1.00 0.00 H ATOM 945 HE1 TYR A 59 56.187 -70.817 1.403 1.00 0.00 H ATOM 946 HE2 TYR A 59 57.301 -74.858 0.474 1.00 0.00 H ATOM 947 HH TYR A 59 57.586 -71.406 -0.270 1.00 0.00 H ATOM 948 N ASN A 60 55.568 -74.394 7.936 1.00 12.38 N ATOM 949 CA ASN A 60 54.946 -74.743 9.212 1.00 13.94 C ATOM 950 C ASN A 60 53.752 -75.678 9.034 1.00 14.16 C ATOM 951 O ASN A 60 52.750 -75.554 9.737 1.00 14.26 O ATOM 952 CB ASN A 60 54.516 -73.486 9.975 1.00 19.23 C ATOM 953 CG ASN A 60 53.304 -72.849 9.304 1.00 22.65 C ATOM 954 OD1 ASN A 60 53.456 -71.999 8.427 1.00 25.45 O ATOM 955 ND2 ASN A 60 52.103 -73.214 9.662 1.00 24.09 N ATOM 956 H ASN A 60 56.535 -74.486 7.853 1.00 0.00 H ATOM 957 HA ASN A 60 55.687 -75.258 9.805 1.00 0.00 H ATOM 958 HB2 ASN A 60 54.263 -73.753 10.991 1.00 0.00 H ATOM 959 HB3 ASN A 60 55.331 -72.778 9.985 1.00 0.00 H ATOM 960 HD21 ASN A 60 51.985 -73.894 10.358 1.00 0.00 H ATOM 961 HD22 ASN A 60 51.320 -72.808 9.235 1.00 0.00 H ATOM 962 N ILE A 61 53.873 -76.629 8.115 1.00 11.08 N ATOM 963 CA ILE A 61 52.799 -77.595 7.888 1.00 11.78 C ATOM 964 C ILE A 61 52.915 -78.688 8.949 1.00 13.74 C ATOM 965 O ILE A 61 53.975 -79.292 9.114 1.00 14.60 O ATOM 966 CB ILE A 61 52.907 -78.139 6.458 1.00 11.80 C ATOM 967 CG1 ILE A 61 52.635 -76.989 5.489 1.00 11.56 C ATOM 968 CG2 ILE A 61 51.873 -79.241 6.220 1.00 13.29 C ATOM 969 CD1 ILE A 61 52.941 -77.421 4.054 1.00 11.42 C ATOM 970 H ILE A 61 54.707 -76.701 7.602 1.00 0.00 H ATOM 971 HA ILE A 61 51.847 -77.097 8.015 1.00 0.00 H ATOM 972 HB ILE A 61 53.901 -78.526 6.295 1.00 0.00 H ATOM 973 HG12 ILE A 61 51.596 -76.702 5.562 1.00 0.00 H ATOM 974 HG13 ILE A 61 53.255 -76.147 5.750 1.00 0.00 H ATOM 975 HG21 ILE A 61 52.010 -79.654 5.231 1.00 0.00 H ATOM 976 HG22 ILE A 61 50.887 -78.818 6.296 1.00 0.00 H ATOM 977 HG23 ILE A 61 51.991 -80.023 6.955 1.00 0.00 H ATOM 978 HD11 ILE A 61 52.692 -76.618 3.376 1.00 0.00 H ATOM 979 HD12 ILE A 61 52.355 -78.294 3.808 1.00 0.00 H ATOM 980 HD13 ILE A 61 53.991 -77.655 3.965 1.00 0.00 H ATOM 981 N GLN A 62 51.829 -78.907 9.707 1.00 13.97 N ATOM 982 CA GLN A 62 51.816 -79.888 10.801 1.00 15.52 C ATOM 983 C GLN A 62 50.998 -81.133 10.448 1.00 13.94 C ATOM 984 O GLN A 62 50.300 -81.176 9.435 1.00 12.15 O ATOM 985 CB GLN A 62 51.223 -79.215 12.040 1.00 19.53 C ATOM 986 CG GLN A 62 52.207 -78.171 12.573 1.00 26.38 C ATOM 987 CD GLN A 62 51.629 -77.492 13.810 1.00 30.61 C ATOM 988 OE1 GLN A 62 51.843 -76.298 14.022 1.00 33.23 O ATOM 989 NE2 GLN A 62 50.907 -78.186 14.646 1.00 32.71 N ATOM 990 H GLN A 62 51.026 -78.371 9.546 1.00 0.00 H ATOM 991 HA GLN A 62 52.833 -80.189 11.004 1.00 0.00 H ATOM 992 HB2 GLN A 62 50.293 -78.733 11.776 1.00 0.00 H ATOM 993 HB3 GLN A 62 51.041 -79.958 12.802 1.00 0.00 H ATOM 994 HG2 GLN A 62 53.137 -78.656 12.834 1.00 0.00 H ATOM 995 HG3 GLN A 62 52.391 -77.429 11.810 1.00 0.00 H ATOM 996 HE21 GLN A 62 50.741 -79.137 14.477 1.00 0.00 H ATOM 997 HE22 GLN A 62 50.533 -77.758 15.444 1.00 0.00 H ATOM 998 N LYS A 63 51.130 -82.153 11.295 1.00 11.73 N ATOM 999 CA LYS A 63 50.423 -83.406 11.041 1.00 11.97 C ATOM 1000 C LYS A 63 48.934 -83.171 10.788 1.00 10.41 C ATOM 1001 O LYS A 63 48.307 -82.311 11.407 1.00 9.59 O ATOM 1002 CB LYS A 63 50.567 -84.406 12.190 1.00 13.73 C ATOM 1003 CG LYS A 63 50.087 -83.755 13.489 1.00 16.98 C ATOM 1004 CD LYS A 63 50.298 -84.726 14.652 1.00 20.19 C ATOM 1005 CE LYS A 63 49.626 -84.174 15.911 1.00 23.42 C ATOM 1006 NZ LYS A 63 49.742 -85.172 17.011 1.00 25.97 N ATOM 1007 H LYS A 63 51.733 -82.069 12.060 1.00 0.00 H ATOM 1008 HA LYS A 63 50.851 -83.862 10.158 1.00 0.00 H ATOM 1009 HB2 LYS A 63 49.967 -85.281 11.983 1.00 0.00 H ATOM 1010 HB3 LYS A 63 51.602 -84.694 12.302 1.00 0.00 H ATOM 1011 HG2 LYS A 63 50.651 -82.850 13.666 1.00 0.00 H ATOM 1012 HG3 LYS A 63 49.038 -83.516 13.407 1.00 0.00 H ATOM 1013 HD2 LYS A 63 49.863 -85.683 14.402 1.00 0.00 H ATOM 1014 HD3 LYS A 63 51.355 -84.847 14.833 1.00 0.00 H ATOM 1015 HE2 LYS A 63 50.112 -83.255 16.205 1.00 0.00 H ATOM 1016 HE3 LYS A 63 48.583 -83.980 15.707 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 48.827 -85.262 17.495 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 50.466 -84.857 17.690 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 50.015 -86.094 16.616 1.00 0.00 H ATOM 1020 N GLU A 64 48.395 -83.944 9.848 1.00 10.04 N ATOM 1021 CA GLU A 64 46.990 -83.853 9.449 1.00 10.94 C ATOM 1022 C GLU A 64 46.658 -82.537 8.758 1.00 9.74 C ATOM 1023 O GLU A 64 45.491 -82.152 8.689 1.00 9.42 O ATOM 1024 CB GLU A 64 45.999 -84.063 10.597 1.00 18.31 C ATOM 1025 CG GLU A 64 46.131 -85.492 11.129 1.00 24.16 C ATOM 1026 CD GLU A 64 44.990 -85.786 12.098 1.00 29.00 C ATOM 1027 OE1 GLU A 64 44.333 -84.845 12.511 1.00 31.72 O ATOM 1028 OE2 GLU A 64 44.791 -86.948 12.411 1.00 32.61 O ATOM 1029 H GLU A 64 48.969 -84.594 9.390 1.00 0.00 H ATOM 1030 HA GLU A 64 46.797 -84.598 8.693 1.00 0.00 H ATOM 1031 HB2 GLU A 64 46.209 -83.355 11.383 1.00 0.00 H ATOM 1032 HB3 GLU A 64 44.989 -83.909 10.246 1.00 0.00 H ATOM 1033 HG2 GLU A 64 46.085 -86.176 10.296 1.00 0.00 H ATOM 1034 HG3 GLU A 64 47.069 -85.603 11.655 1.00 0.00 H ATOM 1035 N SER A 65 47.656 -81.885 8.179 1.00 6.85 N ATOM 1036 CA SER A 65 47.425 -80.664 7.421 1.00 6.90 C ATOM 1037 C SER A 65 46.873 -81.053 6.057 1.00 4.72 C ATOM 1038 O SER A 65 47.197 -82.117 5.529 1.00 3.91 O ATOM 1039 CB SER A 65 48.726 -79.888 7.260 1.00 7.28 C ATOM 1040 OG SER A 65 49.092 -79.311 8.506 1.00 10.56 O ATOM 1041 H SER A 65 48.560 -82.256 8.245 1.00 0.00 H ATOM 1042 HA SER A 65 46.697 -80.042 7.922 1.00 0.00 H ATOM 1043 HB2 SER A 65 49.504 -80.563 6.944 1.00 0.00 H ATOM 1044 HB3 SER A 65 48.592 -79.121 6.510 1.00 0.00 H ATOM 1045 HG SER A 65 48.431 -79.563 9.155 1.00 0.00 H ATOM 1046 N THR A 66 46.037 -80.183 5.482 1.00 4.48 N ATOM 1047 CA THR A 66 45.445 -80.440 4.169 1.00 3.80 C ATOM 1048 C THR A 66 46.030 -79.478 3.136 1.00 4.60 C ATOM 1049 O THR A 66 45.983 -78.259 3.299 1.00 5.33 O ATOM 1050 CB THR A 66 43.926 -80.254 4.225 1.00 2.85 C ATOM 1051 OG1 THR A 66 43.375 -81.162 5.169 1.00 2.15 O ATOM 1052 CG2 THR A 66 43.327 -80.527 2.844 1.00 3.40 C ATOM 1053 H THR A 66 45.818 -79.350 5.945 1.00 0.00 H ATOM 1054 HA THR A 66 45.663 -81.457 3.856 1.00 0.00 H ATOM 1055 HB THR A 66 43.698 -79.241 4.517 1.00 0.00 H ATOM 1056 HG1 THR A 66 43.717 -82.037 4.974 1.00 0.00 H ATOM 1057 HG21 THR A 66 43.762 -81.427 2.434 1.00 0.00 H ATOM 1058 HG22 THR A 66 43.538 -79.695 2.190 1.00 0.00 H ATOM 1059 HG23 THR A 66 42.258 -80.653 2.934 1.00 0.00 H ATOM 1060 N LEU A 67 46.541 -80.055 2.053 1.00 4.17 N ATOM 1061 CA LEU A 67 47.102 -79.295 0.939 1.00 3.85 C ATOM 1062 C LEU A 67 46.086 -79.316 -0.194 1.00 3.80 C ATOM 1063 O LEU A 67 45.239 -80.205 -0.274 1.00 5.54 O ATOM 1064 CB LEU A 67 48.419 -79.950 0.474 1.00 7.18 C ATOM 1065 CG LEU A 67 49.610 -79.357 1.227 1.00 9.67 C ATOM 1066 CD1 LEU A 67 49.385 -79.468 2.738 1.00 8.12 C ATOM 1067 CD2 LEU A 67 50.895 -80.099 0.832 1.00 11.66 C ATOM 1068 H LEU A 67 46.507 -81.029 1.974 1.00 0.00 H ATOM 1069 HA LEU A 67 47.275 -78.271 1.242 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.370 -81.010 0.667 1.00 0.00 H ATOM 1071 HB3 LEU A 67 48.556 -79.787 -0.587 1.00 0.00 H ATOM 1072 HG LEU A 67 49.704 -78.326 0.955 1.00 0.00 H ATOM 1073 HD11 LEU A 67 50.325 -79.332 3.253 1.00 0.00 H ATOM 1074 HD12 LEU A 67 48.982 -80.441 2.973 1.00 0.00 H ATOM 1075 HD13 LEU A 67 48.690 -78.704 3.055 1.00 0.00 H ATOM 1076 HD21 LEU A 67 50.698 -81.157 0.760 1.00 0.00 H ATOM 1077 HD22 LEU A 67 51.658 -79.925 1.577 1.00 0.00 H ATOM 1078 HD23 LEU A 67 51.238 -79.733 -0.124 1.00 0.00 H ATOM 1079 N HIS A 68 46.187 -78.325 -1.083 1.00 2.94 N ATOM 1080 CA HIS A 68 45.297 -78.219 -2.233 1.00 4.17 C ATOM 1081 C HIS A 68 46.117 -78.392 -3.503 1.00 5.32 C ATOM 1082 O HIS A 68 47.158 -77.754 -3.669 1.00 7.70 O ATOM 1083 CB HIS A 68 44.629 -76.841 -2.252 1.00 5.57 C ATOM 1084 CG HIS A 68 43.717 -76.693 -1.069 1.00 9.95 C ATOM 1085 ND1 HIS A 68 44.162 -76.177 0.136 1.00 13.74 N ATOM 1086 CD2 HIS A 68 42.386 -76.977 -0.888 1.00 12.79 C ATOM 1087 CE1 HIS A 68 43.120 -76.165 0.983 1.00 14.75 C ATOM 1088 NE2 HIS A 68 42.010 -76.643 0.411 1.00 16.30 N ATOM 1089 H HIS A 68 46.885 -77.649 -0.971 1.00 0.00 H ATOM 1090 HA HIS A 68 44.542 -78.991 -2.184 1.00 0.00 H ATOM 1091 HB2 HIS A 68 45.393 -76.078 -2.205 1.00 0.00 H ATOM 1092 HB3 HIS A 68 44.070 -76.720 -3.166 1.00 0.00 H ATOM 1093 HD1 HIS A 68 45.073 -75.875 0.335 1.00 0.00 H ATOM 1094 HD2 HIS A 68 41.731 -77.396 -1.638 1.00 0.00 H ATOM 1095 HE1 HIS A 68 43.172 -75.805 1.999 1.00 0.00 H ATOM 1096 N LEU A 69 45.650 -79.254 -4.402 1.00 5.29 N ATOM 1097 CA LEU A 69 46.351 -79.505 -5.661 1.00 3.97 C ATOM 1098 C LEU A 69 45.593 -78.818 -6.789 1.00 5.07 C ATOM 1099 O LEU A 69 44.376 -78.966 -6.907 1.00 4.34 O ATOM 1100 CB LEU A 69 46.406 -81.020 -5.940 1.00 6.08 C ATOM 1101 CG LEU A 69 47.135 -81.337 -7.256 1.00 7.37 C ATOM 1102 CD1 LEU A 69 48.643 -81.138 -7.092 1.00 6.87 C ATOM 1103 CD2 LEU A 69 46.863 -82.795 -7.637 1.00 9.96 C ATOM 1104 H LEU A 69 44.819 -79.735 -4.216 1.00 0.00 H ATOM 1105 HA LEU A 69 47.352 -79.103 -5.619 1.00 0.00 H ATOM 1106 HB2 LEU A 69 46.916 -81.510 -5.124 1.00 0.00 H ATOM 1107 HB3 LEU A 69 45.396 -81.400 -5.998 1.00 0.00 H ATOM 1108 HG LEU A 69 46.773 -80.694 -8.037 1.00 0.00 H ATOM 1109 HD11 LEU A 69 48.975 -81.613 -6.181 1.00 0.00 H ATOM 1110 HD12 LEU A 69 48.870 -80.084 -7.057 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.153 -81.584 -7.930 1.00 0.00 H ATOM 1112 HD21 LEU A 69 47.177 -83.441 -6.831 1.00 0.00 H ATOM 1113 HD22 LEU A 69 47.414 -83.042 -8.533 1.00 0.00 H ATOM 1114 HD23 LEU A 69 45.807 -82.930 -7.816 1.00 0.00 H ATOM 1115 N VAL A 70 46.321 -78.072 -7.636 1.00 4.29 N ATOM 1116 CA VAL A 70 45.758 -77.361 -8.778 1.00 6.26 C ATOM 1117 C VAL A 70 46.441 -77.877 -10.034 1.00 9.22 C ATOM 1118 O VAL A 70 47.606 -78.272 -10.015 1.00 9.36 O ATOM 1119 CB VAL A 70 45.978 -75.849 -8.593 1.00 8.69 C ATOM 1120 CG1 VAL A 70 46.000 -75.108 -9.938 1.00 9.76 C ATOM 1121 CG2 VAL A 70 44.858 -75.273 -7.731 1.00 8.54 C ATOM 1122 H VAL A 70 47.280 -78.000 -7.495 1.00 0.00 H ATOM 1123 HA VAL A 70 44.710 -77.578 -8.850 1.00 0.00 H ATOM 1124 HB VAL A 70 46.903 -75.710 -8.070 1.00 0.00 H ATOM 1125 HG11 VAL A 70 45.978 -74.043 -9.761 1.00 0.00 H ATOM 1126 HG12 VAL A 70 45.135 -75.393 -10.518 1.00 0.00 H ATOM 1127 HG13 VAL A 70 46.896 -75.364 -10.482 1.00 0.00 H ATOM 1128 HG21 VAL A 70 45.141 -74.286 -7.397 1.00 0.00 H ATOM 1129 HG22 VAL A 70 44.705 -75.912 -6.875 1.00 0.00 H ATOM 1130 HG23 VAL A 70 43.950 -75.215 -8.310 1.00 0.00 H ATOM 1131 N LEU A 71 45.685 -77.872 -11.122 1.00 12.71 N ATOM 1132 CA LEU A 71 46.179 -78.342 -12.415 1.00 16.06 C ATOM 1133 C LEU A 71 46.457 -77.154 -13.327 1.00 18.09 C ATOM 1134 O LEU A 71 45.701 -76.183 -13.348 1.00 19.26 O ATOM 1135 CB LEU A 71 45.141 -79.259 -13.068 1.00 17.10 C ATOM 1136 CG LEU A 71 44.751 -80.379 -12.096 1.00 19.37 C ATOM 1137 CD1 LEU A 71 43.713 -81.287 -12.761 1.00 17.51 C ATOM 1138 CD2 LEU A 71 45.992 -81.206 -11.722 1.00 19.57 C ATOM 1139 H LEU A 71 44.768 -77.542 -11.051 1.00 0.00 H ATOM 1140 HA LEU A 71 47.097 -78.895 -12.277 1.00 0.00 H ATOM 1141 HB2 LEU A 71 44.263 -78.683 -13.324 1.00 0.00 H ATOM 1142 HB3 LEU A 71 45.559 -79.693 -13.964 1.00 0.00 H ATOM 1143 HG LEU A 71 44.324 -79.944 -11.204 1.00 0.00 H ATOM 1144 HD11 LEU A 71 43.590 -82.184 -12.171 1.00 0.00 H ATOM 1145 HD12 LEU A 71 44.049 -81.552 -13.753 1.00 0.00 H ATOM 1146 HD13 LEU A 71 42.769 -80.768 -12.827 1.00 0.00 H ATOM 1147 HD21 LEU A 71 46.536 -80.702 -10.936 1.00 0.00 H ATOM 1148 HD22 LEU A 71 46.630 -81.318 -12.586 1.00 0.00 H ATOM 1149 HD23 LEU A 71 45.687 -82.183 -11.373 1.00 0.00 H ATOM 1150 N ARG A 72 47.555 -77.237 -14.075 1.00 21.47 N ATOM 1151 CA ARG A 72 47.951 -76.170 -14.989 1.00 25.83 C ATOM 1152 C ARG A 72 48.005 -76.702 -16.419 1.00 27.74 C ATOM 1153 O ARG A 72 48.506 -77.799 -16.664 1.00 30.65 O ATOM 1154 CB ARG A 72 49.334 -75.655 -14.586 1.00 28.49 C ATOM 1155 CG ARG A 72 49.827 -74.636 -15.612 1.00 31.79 C ATOM 1156 CD ARG A 72 51.082 -73.948 -15.080 1.00 34.05 C ATOM 1157 NE ARG A 72 51.703 -73.144 -16.135 1.00 35.08 N ATOM 1158 CZ ARG A 72 53.012 -73.201 -16.379 1.00 34.67 C ATOM 1159 NH1 ARG A 72 53.570 -74.345 -16.666 1.00 35.02 N ATOM 1160 NH2 ARG A 72 53.734 -72.114 -16.331 1.00 34.97 N ATOM 1161 H ARG A 72 48.119 -78.033 -14.007 1.00 0.00 H ATOM 1162 HA ARG A 72 47.246 -75.352 -14.934 1.00 0.00 H ATOM 1163 HB2 ARG A 72 49.271 -75.185 -13.615 1.00 0.00 H ATOM 1164 HB3 ARG A 72 50.027 -76.482 -14.540 1.00 0.00 H ATOM 1165 HG2 ARG A 72 50.060 -75.142 -16.537 1.00 0.00 H ATOM 1166 HG3 ARG A 72 49.058 -73.900 -15.785 1.00 0.00 H ATOM 1167 HD2 ARG A 72 50.812 -73.308 -14.254 1.00 0.00 H ATOM 1168 HD3 ARG A 72 51.776 -74.703 -14.734 1.00 0.00 H ATOM 1169 HE ARG A 72 51.142 -72.550 -16.676 1.00 0.00 H ATOM 1170 HH11 ARG A 72 53.015 -75.176 -16.703 1.00 0.00 H ATOM 1171 HH12 ARG A 72 54.552 -74.391 -16.849 1.00 0.00 H ATOM 1172 HH21 ARG A 72 53.305 -71.238 -16.111 1.00 0.00 H ATOM 1173 HH22 ARG A 72 54.715 -72.158 -16.516 1.00 0.00 H ATOM 1174 N LEU A 73 47.492 -75.913 -17.361 0.45 28.93 N ATOM 1175 CA LEU A 73 47.488 -76.300 -18.775 0.45 30.76 C ATOM 1176 C LEU A 73 48.268 -75.283 -19.597 0.45 32.18 C ATOM 1177 O LEU A 73 48.179 -74.079 -19.359 0.45 32.31 O ATOM 1178 CB LEU A 73 46.048 -76.379 -19.290 0.45 30.53 C ATOM 1179 CG LEU A 73 45.260 -77.422 -18.484 0.45 30.16 C ATOM 1180 CD1 LEU A 73 43.778 -77.332 -18.860 0.45 29.57 C ATOM 1181 CD2 LEU A 73 45.785 -78.839 -18.785 0.45 29.11 C ATOM 1182 H LEU A 73 47.112 -75.047 -17.103 1.00 0.00 H ATOM 1183 HA LEU A 73 47.955 -77.268 -18.892 1.00 0.00 H ATOM 1184 HB2 LEU A 73 45.576 -75.413 -19.182 1.00 0.00 H ATOM 1185 HB3 LEU A 73 46.053 -76.659 -20.332 1.00 0.00 H ATOM 1186 HG LEU A 73 45.374 -77.213 -17.429 1.00 0.00 H ATOM 1187 HD11 LEU A 73 43.385 -76.376 -18.547 1.00 0.00 H ATOM 1188 HD12 LEU A 73 43.233 -78.124 -18.369 1.00 0.00 H ATOM 1189 HD13 LEU A 73 43.672 -77.431 -19.931 1.00 0.00 H ATOM 1190 HD21 LEU A 73 46.057 -78.918 -19.828 1.00 0.00 H ATOM 1191 HD22 LEU A 73 45.018 -79.567 -18.561 1.00 0.00 H ATOM 1192 HD23 LEU A 73 46.651 -79.039 -18.172 1.00 0.00 H ATOM 1193 N ARG A 74 49.040 -75.776 -20.566 0.45 33.82 N ATOM 1194 CA ARG A 74 49.846 -74.904 -21.424 0.45 35.33 C ATOM 1195 C ARG A 74 49.591 -75.223 -22.895 0.45 36.22 C ATOM 1196 O ARG A 74 49.647 -76.381 -23.310 0.45 36.70 O ATOM 1197 CB ARG A 74 51.330 -75.100 -21.094 0.45 36.91 C ATOM 1198 CG ARG A 74 52.195 -74.198 -21.979 0.45 38.62 C ATOM 1199 CD ARG A 74 53.666 -74.401 -21.617 0.45 39.75 C ATOM 1200 NE ARG A 74 53.884 -74.057 -20.213 0.45 41.13 N ATOM 1201 CZ ARG A 74 54.838 -74.644 -19.494 0.45 41.91 C ATOM 1202 NH1 ARG A 74 54.665 -75.859 -19.050 0.45 41.93 N ATOM 1203 NH2 ARG A 74 55.947 -74.006 -19.236 0.45 42.75 N ATOM 1204 H ARG A 74 49.072 -76.745 -20.705 1.00 0.00 H ATOM 1205 HA ARG A 74 49.584 -73.870 -21.243 1.00 0.00 H ATOM 1206 HB2 ARG A 74 51.501 -74.851 -20.056 1.00 0.00 H ATOM 1207 HB3 ARG A 74 51.601 -76.131 -21.263 1.00 0.00 H ATOM 1208 HG2 ARG A 74 52.044 -74.453 -23.018 1.00 0.00 H ATOM 1209 HG3 ARG A 74 51.925 -73.165 -21.818 1.00 0.00 H ATOM 1210 HD2 ARG A 74 53.934 -75.434 -21.782 1.00 0.00 H ATOM 1211 HD3 ARG A 74 54.278 -73.768 -22.243 1.00 0.00 H ATOM 1212 HE ARG A 74 53.315 -73.379 -19.792 1.00 0.00 H ATOM 1213 HH11 ARG A 74 53.815 -76.348 -19.250 1.00 0.00 H ATOM 1214 HH12 ARG A 74 55.380 -76.300 -18.508 1.00 0.00 H ATOM 1215 HH21 ARG A 74 56.080 -73.076 -19.579 1.00 0.00 H ATOM 1216 HH22 ARG A 74 56.663 -74.446 -18.694 1.00 0.00 H ATOM 1217 N GLY A 75 49.312 -74.183 -23.678 0.25 36.31 N ATOM 1218 CA GLY A 75 49.051 -74.346 -25.107 0.25 36.07 C ATOM 1219 C GLY A 75 50.342 -74.238 -25.911 0.25 36.16 C ATOM 1220 O GLY A 75 51.420 -74.039 -25.350 0.25 36.26 O ATOM 1221 H GLY A 75 49.284 -73.285 -23.287 1.00 0.00 H ATOM 1222 HA2 GLY A 75 48.602 -75.314 -25.282 1.00 0.00 H ATOM 1223 HA3 GLY A 75 48.369 -73.575 -25.431 1.00 0.00 H ATOM 1224 N GLY A 76 50.226 -74.370 -27.229 0.25 36.05 N ATOM 1225 CA GLY A 76 51.392 -74.285 -28.102 0.25 36.19 C ATOM 1226 C GLY A 76 51.862 -72.843 -28.251 0.25 36.20 C ATOM 1227 O GLY A 76 51.195 -71.966 -27.730 1.00 0.00 O ATOM 1228 OXT GLY A 76 52.883 -72.638 -28.887 1.00 0.00 O ATOM 1229 H GLY A 76 49.341 -74.527 -27.621 1.00 0.00 H ATOM 1230 HA2 GLY A 76 52.192 -74.878 -27.682 1.00 0.00 H ATOM 1231 HA3 GLY A 76 51.135 -74.673 -29.075 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MODEL 10 ATOM 1 N MSE A 1 53.579 -87.805 9.683 1.00 9.67 N ATOM 2 CA MSE A 1 52.285 -87.087 9.857 1.00 10.38 C ATOM 3 C MSE A 1 51.483 -87.158 8.563 1.00 9.62 C ATOM 4 O MSE A 1 52.047 -87.267 7.475 1.00 9.62 O ATOM 5 CB MSE A 1 52.558 -85.625 10.218 1.00 13.77 C ATOM 6 CG MSE A 1 53.411 -84.970 9.131 1.00 16.29 C ATOM 7 SD MSE A 1 53.926 -83.325 9.690 1.00 17.17 S ATOM 8 CE MSE A 1 53.868 -82.498 8.081 1.00 16.11 C ATOM 9 H1 MSE A 1 53.399 -88.823 9.576 1.00 0.00 H ATOM 10 H2 MSE A 1 54.179 -87.644 10.519 1.00 0.00 H ATOM 11 H3 MSE A 1 54.063 -87.450 8.835 1.00 0.00 H ATOM 12 HA MSE A 1 51.725 -87.553 10.654 1.00 0.00 H ATOM 13 HB2 MSE A 1 51.620 -85.096 10.303 1.00 0.00 H ATOM 14 HB3 MSE A 1 53.082 -85.578 11.158 1.00 0.00 H ATOM 15 HG2 MSE A 1 54.286 -85.577 8.947 1.00 0.00 H ATOM 16 HG3 MSE A 1 52.836 -84.881 8.222 1.00 0.00 H ATOM 17 HE1 MSE A 1 52.879 -82.605 7.658 1.00 0.00 H ATOM 18 HE2 MSE A 1 54.592 -82.945 7.419 1.00 0.00 H ATOM 19 HE3 MSE A 1 54.098 -81.449 8.209 1.00 0.00 H ATOM 20 N GLN A 2 50.160 -87.096 8.691 1.00 9.27 N ATOM 21 CA GLN A 2 49.270 -87.155 7.530 1.00 9.07 C ATOM 22 C GLN A 2 48.831 -85.753 7.129 1.00 8.72 C ATOM 23 O GLN A 2 48.552 -84.901 7.977 1.00 8.22 O ATOM 24 CB GLN A 2 48.035 -87.995 7.867 1.00 14.46 C ATOM 25 CG GLN A 2 48.438 -89.465 7.999 1.00 17.01 C ATOM 26 CD GLN A 2 47.282 -90.283 8.570 1.00 20.10 C ATOM 27 OE1 GLN A 2 47.339 -91.512 8.582 1.00 21.89 O ATOM 28 NE2 GLN A 2 46.228 -89.674 9.043 1.00 19.49 N ATOM 29 H GLN A 2 49.779 -87.023 9.591 1.00 0.00 H ATOM 30 HA GLN A 2 49.793 -87.627 6.708 1.00 0.00 H ATOM 31 HB2 GLN A 2 47.615 -87.651 8.801 1.00 0.00 H ATOM 32 HB3 GLN A 2 47.302 -87.892 7.081 1.00 0.00 H ATOM 33 HG2 GLN A 2 48.701 -89.852 7.024 1.00 0.00 H ATOM 34 HG3 GLN A 2 49.291 -89.545 8.656 1.00 0.00 H ATOM 35 HE21 GLN A 2 46.179 -88.696 9.030 1.00 0.00 H ATOM 36 HE22 GLN A 2 45.485 -90.196 9.410 1.00 0.00 H ATOM 37 N ILE A 3 48.748 -85.537 5.813 1.00 5.87 N ATOM 38 CA ILE A 3 48.313 -84.258 5.258 1.00 5.07 C ATOM 39 C ILE A 3 47.222 -84.500 4.217 1.00 4.01 C ATOM 40 O ILE A 3 46.997 -85.637 3.792 1.00 4.61 O ATOM 41 CB ILE A 3 49.495 -83.486 4.654 1.00 6.55 C ATOM 42 CG1 ILE A 3 50.101 -84.232 3.460 1.00 4.72 C ATOM 43 CG2 ILE A 3 50.573 -83.302 5.726 1.00 5.58 C ATOM 44 CD1 ILE A 3 51.025 -83.277 2.702 1.00 10.83 C ATOM 45 H ILE A 3 48.960 -86.265 5.195 1.00 0.00 H ATOM 46 HA ILE A 3 47.883 -83.648 6.042 1.00 0.00 H ATOM 47 HB ILE A 3 49.147 -82.512 4.336 1.00 0.00 H ATOM 48 HG12 ILE A 3 50.668 -85.080 3.815 1.00 0.00 H ATOM 49 HG13 ILE A 3 49.322 -84.570 2.797 1.00 0.00 H ATOM 50 HG21 ILE A 3 50.129 -82.887 6.618 1.00 0.00 H ATOM 51 HG22 ILE A 3 51.336 -82.632 5.358 1.00 0.00 H ATOM 52 HG23 ILE A 3 51.018 -84.260 5.959 1.00 0.00 H ATOM 53 HD11 ILE A 3 51.764 -82.877 3.381 1.00 0.00 H ATOM 54 HD12 ILE A 3 50.442 -82.465 2.290 1.00 0.00 H ATOM 55 HD13 ILE A 3 51.519 -83.809 1.903 1.00 0.00 H ATOM 56 N PHE A 4 46.552 -83.421 3.805 1.00 4.55 N ATOM 57 CA PHE A 4 45.482 -83.520 2.804 1.00 4.68 C ATOM 58 C PHE A 4 45.756 -82.599 1.621 1.00 5.30 C ATOM 59 O PHE A 4 46.156 -81.460 1.802 1.00 5.58 O ATOM 60 CB PHE A 4 44.149 -83.122 3.442 1.00 4.83 C ATOM 61 CG PHE A 4 43.808 -84.079 4.559 1.00 7.97 C ATOM 62 CD1 PHE A 4 43.190 -85.301 4.266 1.00 6.69 C ATOM 63 CD2 PHE A 4 44.105 -83.746 5.887 1.00 8.34 C ATOM 64 CE1 PHE A 4 42.869 -86.190 5.299 1.00 9.10 C ATOM 65 CE2 PHE A 4 43.784 -84.635 6.920 1.00 10.61 C ATOM 66 CZ PHE A 4 43.166 -85.857 6.626 1.00 8.90 C ATOM 67 H PHE A 4 46.796 -82.541 4.145 1.00 0.00 H ATOM 68 HA PHE A 4 45.409 -84.537 2.450 1.00 0.00 H ATOM 69 HB2 PHE A 4 44.226 -82.122 3.839 1.00 0.00 H ATOM 70 HB3 PHE A 4 43.371 -83.146 2.699 1.00 0.00 H ATOM 71 HD1 PHE A 4 42.961 -85.558 3.243 1.00 0.00 H ATOM 72 HD2 PHE A 4 44.581 -82.803 6.113 1.00 0.00 H ATOM 73 HE1 PHE A 4 42.392 -87.132 5.072 1.00 0.00 H ATOM 74 HE2 PHE A 4 44.013 -84.379 7.944 1.00 0.00 H ATOM 75 HZ PHE A 4 42.919 -86.543 7.423 1.00 0.00 H ATOM 76 N VAL A 5 45.498 -83.091 0.405 1.00 4.44 N ATOM 77 CA VAL A 5 45.677 -82.275 -0.806 1.00 3.87 C ATOM 78 C VAL A 5 44.340 -82.174 -1.534 1.00 4.93 C ATOM 79 O VAL A 5 43.744 -83.187 -1.887 1.00 6.84 O ATOM 80 CB VAL A 5 46.721 -82.888 -1.744 1.00 2.99 C ATOM 81 CG1 VAL A 5 46.912 -81.956 -2.945 1.00 5.28 C ATOM 82 CG2 VAL A 5 48.060 -83.022 -1.015 1.00 9.13 C ATOM 83 H VAL A 5 45.150 -84.001 0.316 1.00 0.00 H ATOM 84 HA VAL A 5 46.001 -81.283 -0.530 1.00 0.00 H ATOM 85 HB VAL A 5 46.384 -83.857 -2.083 1.00 0.00 H ATOM 86 HG11 VAL A 5 47.066 -80.946 -2.597 1.00 0.00 H ATOM 87 HG12 VAL A 5 46.034 -81.990 -3.573 1.00 0.00 H ATOM 88 HG13 VAL A 5 47.773 -82.274 -3.516 1.00 0.00 H ATOM 89 HG21 VAL A 5 48.736 -83.614 -1.613 1.00 0.00 H ATOM 90 HG22 VAL A 5 47.906 -83.502 -0.060 1.00 0.00 H ATOM 91 HG23 VAL A 5 48.486 -82.039 -0.861 1.00 0.00 H ATOM 92 N LYS A 6 43.882 -80.948 -1.789 1.00 6.04 N ATOM 93 CA LYS A 6 42.622 -80.743 -2.511 1.00 6.12 C ATOM 94 C LYS A 6 42.910 -80.396 -3.972 1.00 6.57 C ATOM 95 O LYS A 6 43.815 -79.621 -4.266 1.00 5.76 O ATOM 96 CB LYS A 6 41.799 -79.604 -1.868 1.00 7.45 C ATOM 97 CG LYS A 6 40.895 -80.156 -0.748 1.00 11.12 C ATOM 98 CD LYS A 6 39.877 -79.094 -0.317 1.00 14.54 C ATOM 99 CE LYS A 6 40.576 -77.756 -0.071 1.00 18.84 C ATOM 100 NZ LYS A 6 39.692 -76.877 0.745 1.00 20.55 N ATOM 101 H LYS A 6 44.407 -80.170 -1.511 1.00 0.00 H ATOM 102 HA LYS A 6 42.047 -81.656 -2.484 1.00 0.00 H ATOM 103 HB2 LYS A 6 42.479 -78.878 -1.446 1.00 0.00 H ATOM 104 HB3 LYS A 6 41.192 -79.130 -2.626 1.00 0.00 H ATOM 105 HG2 LYS A 6 40.357 -81.019 -1.112 1.00 0.00 H ATOM 106 HG3 LYS A 6 41.493 -80.439 0.105 1.00 0.00 H ATOM 107 HD2 LYS A 6 39.135 -78.976 -1.093 1.00 0.00 H ATOM 108 HD3 LYS A 6 39.395 -79.416 0.594 1.00 0.00 H ATOM 109 HE2 LYS A 6 41.503 -77.923 0.455 1.00 0.00 H ATOM 110 HE3 LYS A 6 40.779 -77.281 -1.020 1.00 0.00 H ATOM 111 HZ1 LYS A 6 40.083 -75.914 0.765 1.00 0.00 H ATOM 112 HZ2 LYS A 6 39.635 -77.250 1.715 1.00 0.00 H ATOM 113 HZ3 LYS A 6 38.742 -76.854 0.325 1.00 0.00 H ATOM 114 N THR A 7 42.120 -80.966 -4.882 1.00 7.41 N ATOM 115 CA THR A 7 42.289 -80.698 -6.311 1.00 7.48 C ATOM 116 C THR A 7 41.284 -79.652 -6.779 1.00 8.75 C ATOM 117 O THR A 7 40.283 -79.383 -6.115 1.00 8.58 O ATOM 118 CB THR A 7 42.093 -81.979 -7.123 1.00 9.61 C ATOM 119 OG1 THR A 7 40.725 -82.360 -7.095 1.00 11.78 O ATOM 120 CG2 THR A 7 42.956 -83.110 -6.560 1.00 9.17 C ATOM 121 H THR A 7 41.409 -81.565 -4.584 1.00 0.00 H ATOM 122 HA THR A 7 43.289 -80.323 -6.484 1.00 0.00 H ATOM 123 HB THR A 7 42.399 -81.801 -8.143 1.00 0.00 H ATOM 124 HG1 THR A 7 40.238 -81.683 -6.619 1.00 0.00 H ATOM 125 HG21 THR A 7 42.889 -83.971 -7.208 1.00 0.00 H ATOM 126 HG22 THR A 7 42.604 -83.374 -5.574 1.00 0.00 H ATOM 127 HG23 THR A 7 43.983 -82.783 -6.500 1.00 0.00 H ATOM 128 N LEU A 8 41.573 -79.080 -7.926 1.00 9.84 N ATOM 129 CA LEU A 8 40.697 -78.063 -8.491 1.00 14.15 C ATOM 130 C LEU A 8 39.339 -78.657 -8.843 1.00 17.37 C ATOM 131 O LEU A 8 38.392 -77.922 -9.120 1.00 17.01 O ATOM 132 CB LEU A 8 41.351 -77.398 -9.712 1.00 16.63 C ATOM 133 CG LEU A 8 41.572 -78.418 -10.852 1.00 18.88 C ATOM 134 CD1 LEU A 8 40.389 -78.388 -11.837 1.00 19.31 C ATOM 135 CD2 LEU A 8 42.860 -78.064 -11.606 1.00 18.59 C ATOM 136 H LEU A 8 42.412 -79.334 -8.402 1.00 0.00 H ATOM 137 HA LEU A 8 40.540 -77.305 -7.755 1.00 0.00 H ATOM 138 HB2 LEU A 8 40.715 -76.594 -10.059 1.00 0.00 H ATOM 139 HB3 LEU A 8 42.302 -76.983 -9.407 1.00 0.00 H ATOM 140 HG LEU A 8 41.673 -79.411 -10.438 1.00 0.00 H ATOM 141 HD11 LEU A 8 39.476 -78.179 -11.301 1.00 0.00 H ATOM 142 HD12 LEU A 8 40.305 -79.345 -12.327 1.00 0.00 H ATOM 143 HD13 LEU A 8 40.548 -77.617 -12.579 1.00 0.00 H ATOM 144 HD21 LEU A 8 43.702 -78.158 -10.936 1.00 0.00 H ATOM 145 HD22 LEU A 8 42.797 -77.048 -11.964 1.00 0.00 H ATOM 146 HD23 LEU A 8 42.984 -78.736 -12.440 1.00 0.00 H ATOM 147 N THR A 9 39.236 -79.992 -8.824 1.00 18.33 N ATOM 148 CA THR A 9 37.964 -80.656 -9.138 1.00 19.24 C ATOM 149 C THR A 9 37.201 -81.001 -7.862 1.00 19.48 C ATOM 150 O THR A 9 36.090 -81.530 -7.914 1.00 23.14 O ATOM 151 CB THR A 9 38.175 -81.896 -10.010 1.00 18.97 C ATOM 152 OG1 THR A 9 38.898 -82.869 -9.267 1.00 20.24 O ATOM 153 CG2 THR A 9 38.966 -81.528 -11.264 1.00 19.70 C ATOM 154 H THR A 9 40.017 -80.534 -8.585 1.00 0.00 H ATOM 155 HA THR A 9 37.329 -79.952 -9.659 1.00 0.00 H ATOM 156 HB THR A 9 37.218 -82.304 -10.292 1.00 0.00 H ATOM 157 HG1 THR A 9 39.550 -82.411 -8.733 1.00 0.00 H ATOM 158 HG21 THR A 9 39.967 -81.234 -10.985 1.00 0.00 H ATOM 159 HG22 THR A 9 38.477 -80.709 -11.771 1.00 0.00 H ATOM 160 HG23 THR A 9 39.013 -82.383 -11.923 1.00 0.00 H ATOM 161 N GLY A 10 37.780 -80.640 -6.718 1.00 19.43 N ATOM 162 CA GLY A 10 37.125 -80.850 -5.427 1.00 18.74 C ATOM 163 C GLY A 10 37.457 -82.185 -4.766 1.00 17.62 C ATOM 164 O GLY A 10 36.814 -82.584 -3.795 1.00 19.74 O ATOM 165 H GLY A 10 38.645 -80.181 -6.745 1.00 0.00 H ATOM 166 HA2 GLY A 10 37.432 -80.054 -4.760 1.00 0.00 H ATOM 167 HA3 GLY A 10 36.054 -80.788 -5.560 1.00 0.00 H ATOM 168 N LYS A 11 38.464 -82.873 -5.300 1.00 13.56 N ATOM 169 CA LYS A 11 38.852 -84.167 -4.732 1.00 11.91 C ATOM 170 C LYS A 11 39.888 -83.957 -3.636 1.00 10.18 C ATOM 171 O LYS A 11 40.760 -83.108 -3.780 1.00 9.10 O ATOM 172 CB LYS A 11 39.459 -85.073 -5.806 1.00 13.43 C ATOM 173 CG LYS A 11 39.628 -86.492 -5.260 1.00 16.69 C ATOM 174 CD LYS A 11 40.236 -87.382 -6.347 1.00 17.92 C ATOM 175 CE LYS A 11 40.331 -88.821 -5.839 1.00 20.81 C ATOM 176 NZ LYS A 11 40.831 -89.702 -6.933 1.00 21.93 N ATOM 177 H LYS A 11 38.966 -82.512 -6.062 1.00 0.00 H ATOM 178 HA LYS A 11 37.972 -84.651 -4.328 1.00 0.00 H ATOM 179 HB2 LYS A 11 38.817 -85.088 -6.674 1.00 0.00 H ATOM 180 HB3 LYS A 11 40.424 -84.684 -6.094 1.00 0.00 H ATOM 181 HG2 LYS A 11 40.282 -86.473 -4.400 1.00 0.00 H ATOM 182 HG3 LYS A 11 38.665 -86.886 -4.972 1.00 0.00 H ATOM 183 HD2 LYS A 11 39.610 -87.350 -7.228 1.00 0.00 H ATOM 184 HD3 LYS A 11 41.224 -87.023 -6.594 1.00 0.00 H ATOM 185 HE2 LYS A 11 41.012 -88.864 -5.002 1.00 0.00 H ATOM 186 HE3 LYS A 11 39.354 -89.157 -5.525 1.00 0.00 H ATOM 187 HZ1 LYS A 11 40.534 -89.317 -7.851 1.00 0.00 H ATOM 188 HZ2 LYS A 11 40.439 -90.658 -6.813 1.00 0.00 H ATOM 189 HZ3 LYS A 11 41.869 -89.745 -6.897 1.00 0.00 H ATOM 190 N THR A 12 39.813 -84.740 -2.552 1.00 9.63 N ATOM 191 CA THR A 12 40.799 -84.604 -1.465 1.00 9.85 C ATOM 192 C THR A 12 41.629 -85.877 -1.365 1.00 11.66 C ATOM 193 O THR A 12 41.083 -86.974 -1.238 1.00 12.33 O ATOM 194 CB THR A 12 40.103 -84.328 -0.128 1.00 10.85 C ATOM 195 OG1 THR A 12 39.358 -83.121 -0.226 1.00 10.91 O ATOM 196 CG2 THR A 12 41.172 -84.171 0.957 1.00 9.63 C ATOM 197 H THR A 12 39.108 -85.417 -2.488 1.00 0.00 H ATOM 198 HA THR A 12 41.462 -83.780 -1.693 1.00 0.00 H ATOM 199 HB THR A 12 39.448 -85.147 0.124 1.00 0.00 H ATOM 200 HG1 THR A 12 39.849 -82.432 0.227 1.00 0.00 H ATOM 201 HG21 THR A 12 40.723 -83.759 1.849 1.00 0.00 H ATOM 202 HG22 THR A 12 41.948 -83.506 0.606 1.00 0.00 H ATOM 203 HG23 THR A 12 41.601 -85.136 1.183 1.00 0.00 H ATOM 204 N ILE A 13 42.954 -85.725 -1.395 1.00 10.42 N ATOM 205 CA ILE A 13 43.860 -86.868 -1.276 1.00 11.84 C ATOM 206 C ILE A 13 44.589 -86.806 0.059 1.00 10.55 C ATOM 207 O ILE A 13 45.049 -85.745 0.477 1.00 11.92 O ATOM 208 CB ILE A 13 44.919 -86.878 -2.388 1.00 14.86 C ATOM 209 CG1 ILE A 13 44.252 -86.587 -3.734 1.00 14.87 C ATOM 210 CG2 ILE A 13 45.594 -88.251 -2.439 1.00 17.08 C ATOM 211 CD1 ILE A 13 45.302 -86.605 -4.846 1.00 16.46 C ATOM 212 H ILE A 13 43.330 -84.825 -1.488 1.00 0.00 H ATOM 213 HA ILE A 13 43.292 -87.788 -1.309 1.00 0.00 H ATOM 214 HB ILE A 13 45.664 -86.120 -2.186 1.00 0.00 H ATOM 215 HG12 ILE A 13 43.501 -87.335 -3.935 1.00 0.00 H ATOM 216 HG13 ILE A 13 43.792 -85.611 -3.700 1.00 0.00 H ATOM 217 HG21 ILE A 13 46.495 -88.189 -3.032 1.00 0.00 H ATOM 218 HG22 ILE A 13 44.920 -88.967 -2.882 1.00 0.00 H ATOM 219 HG23 ILE A 13 45.846 -88.565 -1.436 1.00 0.00 H ATOM 220 HD11 ILE A 13 45.621 -87.621 -5.023 1.00 0.00 H ATOM 221 HD12 ILE A 13 46.151 -86.007 -4.550 1.00 0.00 H ATOM 222 HD13 ILE A 13 44.873 -86.199 -5.750 1.00 0.00 H ATOM 223 N THR A 14 44.715 -87.960 0.711 1.00 9.39 N ATOM 224 CA THR A 14 45.422 -88.032 1.988 1.00 9.63 C ATOM 225 C THR A 14 46.784 -88.658 1.747 1.00 11.20 C ATOM 226 O THR A 14 46.878 -89.717 1.126 1.00 11.63 O ATOM 227 CB THR A 14 44.633 -88.885 2.984 1.00 10.38 C ATOM 228 OG1 THR A 14 43.355 -88.302 3.192 1.00 16.30 O ATOM 229 CG2 THR A 14 45.389 -88.953 4.312 1.00 11.66 C ATOM 230 H THR A 14 44.347 -88.778 0.333 1.00 0.00 H ATOM 231 HA THR A 14 45.552 -87.037 2.395 1.00 0.00 H ATOM 232 HB THR A 14 44.516 -89.882 2.590 1.00 0.00 H ATOM 233 HG1 THR A 14 42.724 -89.013 3.328 1.00 0.00 H ATOM 234 HG21 THR A 14 45.724 -87.964 4.587 1.00 0.00 H ATOM 235 HG22 THR A 14 46.243 -89.607 4.207 1.00 0.00 H ATOM 236 HG23 THR A 14 44.733 -89.338 5.080 1.00 0.00 H ATOM 237 N LEU A 15 47.843 -88.017 2.246 1.00 8.29 N ATOM 238 CA LEU A 15 49.205 -88.537 2.071 1.00 9.03 C ATOM 239 C LEU A 15 49.859 -88.746 3.432 1.00 8.59 C ATOM 240 O LEU A 15 49.624 -87.982 4.368 1.00 7.79 O ATOM 241 CB LEU A 15 50.120 -87.527 1.320 1.00 11.08 C ATOM 242 CG LEU A 15 49.830 -87.333 -0.212 1.00 15.79 C ATOM 243 CD1 LEU A 15 49.040 -88.482 -0.840 1.00 15.88 C ATOM 244 CD2 LEU A 15 49.074 -86.020 -0.444 1.00 15.27 C ATOM 245 H LEU A 15 47.711 -87.192 2.756 1.00 0.00 H ATOM 246 HA LEU A 15 49.183 -89.474 1.543 1.00 0.00 H ATOM 247 HB2 LEU A 15 50.033 -86.571 1.812 1.00 0.00 H ATOM 248 HB3 LEU A 15 51.148 -87.862 1.432 1.00 0.00 H ATOM 249 HG LEU A 15 50.788 -87.286 -0.713 1.00 0.00 H ATOM 250 HD11 LEU A 15 49.547 -89.415 -0.661 1.00 0.00 H ATOM 251 HD12 LEU A 15 48.970 -88.319 -1.906 1.00 0.00 H ATOM 252 HD13 LEU A 15 48.055 -88.514 -0.428 1.00 0.00 H ATOM 253 HD21 LEU A 15 48.788 -85.950 -1.483 1.00 0.00 H ATOM 254 HD22 LEU A 15 49.713 -85.188 -0.188 1.00 0.00 H ATOM 255 HD23 LEU A 15 48.190 -86.000 0.175 1.00 0.00 H ATOM 256 N GLU A 16 50.756 -89.727 3.503 1.00 11.04 N ATOM 257 CA GLU A 16 51.528 -89.961 4.718 1.00 11.50 C ATOM 258 C GLU A 16 52.902 -89.375 4.429 1.00 10.13 C ATOM 259 O GLU A 16 53.550 -89.759 3.455 1.00 9.83 O ATOM 260 CB GLU A 16 51.624 -91.455 5.043 1.00 17.22 C ATOM 261 CG GLU A 16 52.440 -91.650 6.322 1.00 23.33 C ATOM 262 CD GLU A 16 52.541 -93.136 6.652 1.00 26.99 C ATOM 263 OE1 GLU A 16 51.848 -93.912 6.016 1.00 28.86 O ATOM 264 OE2 GLU A 16 53.309 -93.474 7.538 1.00 28.90 O ATOM 265 H GLU A 16 50.950 -90.262 2.704 1.00 0.00 H ATOM 266 HA GLU A 16 51.076 -89.423 5.544 1.00 0.00 H ATOM 267 HB2 GLU A 16 50.632 -91.858 5.181 1.00 0.00 H ATOM 268 HB3 GLU A 16 52.111 -91.969 4.227 1.00 0.00 H ATOM 269 HG2 GLU A 16 53.431 -91.246 6.181 1.00 0.00 H ATOM 270 HG3 GLU A 16 51.955 -91.136 7.138 1.00 0.00 H ATOM 271 N VAL A 17 53.334 -88.418 5.244 1.00 8.99 N ATOM 272 CA VAL A 17 54.624 -87.762 5.023 1.00 8.85 C ATOM 273 C VAL A 17 55.359 -87.517 6.334 1.00 8.04 C ATOM 274 O VAL A 17 54.789 -87.623 7.420 1.00 8.99 O ATOM 275 CB VAL A 17 54.396 -86.409 4.344 1.00 9.78 C ATOM 276 CG1 VAL A 17 53.740 -86.601 2.975 1.00 12.05 C ATOM 277 CG2 VAL A 17 53.486 -85.558 5.234 1.00 10.54 C ATOM 278 H VAL A 17 52.783 -88.147 6.007 1.00 0.00 H ATOM 279 HA VAL A 17 55.241 -88.373 4.374 1.00 0.00 H ATOM 280 HB VAL A 17 55.344 -85.908 4.219 1.00 0.00 H ATOM 281 HG11 VAL A 17 54.399 -87.171 2.337 1.00 0.00 H ATOM 282 HG12 VAL A 17 53.553 -85.636 2.527 1.00 0.00 H ATOM 283 HG13 VAL A 17 52.806 -87.130 3.093 1.00 0.00 H ATOM 284 HG21 VAL A 17 52.603 -86.123 5.491 1.00 0.00 H ATOM 285 HG22 VAL A 17 53.197 -84.663 4.702 1.00 0.00 H ATOM 286 HG23 VAL A 17 54.014 -85.286 6.136 1.00 0.00 H ATOM 287 N GLU A 18 56.624 -87.127 6.201 1.00 7.29 N ATOM 288 CA GLU A 18 57.461 -86.786 7.351 1.00 7.08 C ATOM 289 C GLU A 18 57.855 -85.309 7.208 1.00 6.45 C ATOM 290 O GLU A 18 57.956 -84.827 6.080 1.00 5.28 O ATOM 291 CB GLU A 18 58.712 -87.670 7.381 1.00 10.28 C ATOM 292 CG GLU A 18 58.312 -89.122 7.649 1.00 12.65 C ATOM 293 CD GLU A 18 57.948 -89.299 9.119 1.00 14.15 C ATOM 294 OE1 GLU A 18 58.847 -89.543 9.906 1.00 14.33 O ATOM 295 OE2 GLU A 18 56.775 -89.188 9.435 1.00 18.17 O ATOM 296 H GLU A 18 56.998 -87.028 5.296 1.00 0.00 H ATOM 297 HA GLU A 18 56.888 -86.931 8.251 1.00 0.00 H ATOM 298 HB2 GLU A 18 59.224 -87.610 6.430 1.00 0.00 H ATOM 299 HB3 GLU A 18 59.373 -87.325 8.160 1.00 0.00 H ATOM 300 HG2 GLU A 18 57.461 -89.379 7.035 1.00 0.00 H ATOM 301 HG3 GLU A 18 59.139 -89.772 7.405 1.00 0.00 H ATOM 302 N PRO A 19 58.064 -84.558 8.271 1.00 7.24 N ATOM 303 CA PRO A 19 58.424 -83.125 8.120 1.00 7.07 C ATOM 304 C PRO A 19 59.684 -82.906 7.286 1.00 6.65 C ATOM 305 O PRO A 19 59.874 -81.835 6.707 1.00 6.37 O ATOM 306 CB PRO A 19 58.607 -82.588 9.554 1.00 7.61 C ATOM 307 CG PRO A 19 57.903 -83.594 10.421 1.00 8.16 C ATOM 308 CD PRO A 19 57.990 -84.944 9.689 1.00 7.49 C ATOM 309 HA PRO A 19 57.596 -82.600 7.663 1.00 0.00 H ATOM 310 HB2 PRO A 19 59.659 -82.539 9.812 1.00 0.00 H ATOM 311 HB3 PRO A 19 58.148 -81.615 9.663 1.00 0.00 H ATOM 312 HG2 PRO A 19 58.369 -83.665 11.395 1.00 0.00 H ATOM 313 HG3 PRO A 19 56.863 -83.321 10.530 1.00 0.00 H ATOM 314 HD2 PRO A 19 58.886 -85.489 9.961 1.00 0.00 H ATOM 315 HD3 PRO A 19 57.105 -85.524 9.872 1.00 0.00 H ATOM 316 N SER A 20 60.553 -83.915 7.243 1.00 6.80 N ATOM 317 CA SER A 20 61.803 -83.809 6.495 1.00 6.28 C ATOM 318 C SER A 20 61.616 -84.177 5.028 1.00 8.45 C ATOM 319 O SER A 20 62.563 -84.099 4.246 1.00 7.26 O ATOM 320 CB SER A 20 62.872 -84.701 7.126 1.00 8.57 C ATOM 321 OG SER A 20 64.158 -84.184 6.810 1.00 11.13 O ATOM 322 H SER A 20 60.358 -84.739 7.737 1.00 0.00 H ATOM 323 HA SER A 20 62.149 -82.786 6.545 1.00 0.00 H ATOM 324 HB2 SER A 20 62.747 -84.703 8.193 1.00 0.00 H ATOM 325 HB3 SER A 20 62.778 -85.711 6.749 1.00 0.00 H ATOM 326 HG SER A 20 64.781 -84.520 7.459 1.00 0.00 H ATOM 327 N ASP A 21 60.400 -84.551 4.638 1.00 7.50 N ATOM 328 CA ASP A 21 60.148 -84.885 3.244 1.00 7.70 C ATOM 329 C ASP A 21 60.205 -83.600 2.443 1.00 7.08 C ATOM 330 O ASP A 21 59.755 -82.534 2.886 1.00 8.11 O ATOM 331 CB ASP A 21 58.769 -85.538 3.092 1.00 11.00 C ATOM 332 CG ASP A 21 58.819 -86.998 3.537 1.00 15.32 C ATOM 333 OD1 ASP A 21 59.912 -87.529 3.654 1.00 18.03 O ATOM 334 OD2 ASP A 21 57.761 -87.565 3.756 1.00 14.36 O ATOM 335 H ASP A 21 59.652 -84.563 5.271 1.00 0.00 H ATOM 336 HA ASP A 21 60.910 -85.568 2.897 1.00 0.00 H ATOM 337 HB2 ASP A 21 58.055 -85.007 3.706 1.00 0.00 H ATOM 338 HB3 ASP A 21 58.460 -85.487 2.059 1.00 0.00 H ATOM 339 N THR A 22 60.743 -83.735 1.232 1.00 5.37 N ATOM 340 CA THR A 22 60.845 -82.617 0.318 1.00 6.01 C ATOM 341 C THR A 22 59.559 -82.484 -0.484 1.00 8.01 C ATOM 342 O THR A 22 58.820 -83.446 -0.659 1.00 8.11 O ATOM 343 CB THR A 22 62.004 -82.809 -0.654 1.00 8.92 C ATOM 344 OG1 THR A 22 61.776 -83.969 -1.440 1.00 10.22 O ATOM 345 CG2 THR A 22 63.333 -82.948 0.092 1.00 9.65 C ATOM 346 H THR A 22 61.060 -84.616 0.944 1.00 0.00 H ATOM 347 HA THR A 22 61.012 -81.719 0.872 1.00 0.00 H ATOM 348 HB THR A 22 62.054 -81.944 -1.295 1.00 0.00 H ATOM 349 HG1 THR A 22 61.565 -83.686 -2.332 1.00 0.00 H ATOM 350 HG21 THR A 22 63.683 -81.970 0.392 1.00 0.00 H ATOM 351 HG22 THR A 22 64.064 -83.408 -0.557 1.00 0.00 H ATOM 352 HG23 THR A 22 63.192 -83.564 0.968 1.00 0.00 H ATOM 353 N ILE A 23 59.320 -81.291 -0.989 1.00 8.32 N ATOM 354 CA ILE A 23 58.143 -81.032 -1.808 1.00 9.92 C ATOM 355 C ILE A 23 58.197 -81.901 -3.063 1.00 10.01 C ATOM 356 O ILE A 23 57.179 -82.439 -3.490 1.00 8.71 O ATOM 357 CB ILE A 23 58.088 -79.543 -2.149 1.00 10.78 C ATOM 358 CG1 ILE A 23 57.840 -78.721 -0.870 1.00 11.38 C ATOM 359 CG2 ILE A 23 56.993 -79.271 -3.183 1.00 10.90 C ATOM 360 CD1 ILE A 23 56.532 -79.130 -0.181 1.00 12.30 C ATOM 361 H ILE A 23 59.959 -80.562 -0.815 1.00 0.00 H ATOM 362 HA ILE A 23 57.254 -81.308 -1.270 1.00 0.00 H ATOM 363 HB ILE A 23 59.033 -79.258 -2.561 1.00 0.00 H ATOM 364 HG12 ILE A 23 58.665 -78.884 -0.198 1.00 0.00 H ATOM 365 HG13 ILE A 23 57.795 -77.672 -1.115 1.00 0.00 H ATOM 366 HG21 ILE A 23 56.831 -78.206 -3.263 1.00 0.00 H ATOM 367 HG22 ILE A 23 56.077 -79.751 -2.872 1.00 0.00 H ATOM 368 HG23 ILE A 23 57.298 -79.662 -4.142 1.00 0.00 H ATOM 369 HD11 ILE A 23 55.801 -79.430 -0.916 1.00 0.00 H ATOM 370 HD12 ILE A 23 56.148 -78.294 0.384 1.00 0.00 H ATOM 371 HD13 ILE A 23 56.728 -79.951 0.487 1.00 0.00 H ATOM 372 N GLU A 24 59.390 -82.065 -3.634 1.00 9.54 N ATOM 373 CA GLU A 24 59.540 -82.912 -4.818 1.00 11.81 C ATOM 374 C GLU A 24 59.097 -84.325 -4.462 1.00 11.14 C ATOM 375 O GLU A 24 58.476 -85.011 -5.268 1.00 10.62 O ATOM 376 CB GLU A 24 60.998 -82.925 -5.283 1.00 19.24 C ATOM 377 CG GLU A 24 61.135 -83.753 -6.568 1.00 27.76 C ATOM 378 CD GLU A 24 61.174 -85.247 -6.249 1.00 32.92 C ATOM 379 OE1 GLU A 24 61.310 -85.587 -5.085 1.00 34.80 O ATOM 380 OE2 GLU A 24 61.066 -86.031 -7.178 1.00 36.51 O ATOM 381 H GLU A 24 60.178 -81.634 -3.243 1.00 0.00 H ATOM 382 HA GLU A 24 58.901 -82.528 -5.599 1.00 0.00 H ATOM 383 HB2 GLU A 24 61.320 -81.914 -5.471 1.00 0.00 H ATOM 384 HB3 GLU A 24 61.616 -83.355 -4.510 1.00 0.00 H ATOM 385 HG2 GLU A 24 60.300 -83.550 -7.223 1.00 0.00 H ATOM 386 HG3 GLU A 24 62.047 -83.472 -7.074 1.00 0.00 H ATOM 387 N ASN A 25 59.415 -84.748 -3.246 1.00 9.43 N ATOM 388 CA ASN A 25 59.021 -86.084 -2.807 1.00 10.96 C ATOM 389 C ASN A 25 57.497 -86.154 -2.708 1.00 9.68 C ATOM 390 O ASN A 25 56.889 -87.136 -3.125 1.00 9.33 O ATOM 391 CB ASN A 25 59.654 -86.428 -1.457 1.00 16.78 C ATOM 392 CG ASN A 25 59.225 -87.827 -1.025 1.00 22.31 C ATOM 393 OD1 ASN A 25 58.321 -87.974 -0.202 1.00 25.66 O ATOM 394 ND2 ASN A 25 59.823 -88.869 -1.536 1.00 24.70 N ATOM 395 H ASN A 25 59.913 -84.154 -2.636 1.00 0.00 H ATOM 396 HA ASN A 25 59.347 -86.798 -3.548 1.00 0.00 H ATOM 397 HB2 ASN A 25 60.730 -86.393 -1.545 1.00 0.00 H ATOM 398 HB3 ASN A 25 59.332 -85.714 -0.716 1.00 0.00 H ATOM 399 HD21 ASN A 25 60.542 -88.749 -2.192 1.00 0.00 H ATOM 400 HD22 ASN A 25 59.554 -89.771 -1.264 1.00 0.00 H ATOM 401 N VAL A 26 56.884 -85.101 -2.165 1.00 6.52 N ATOM 402 CA VAL A 26 55.428 -85.060 -2.037 1.00 5.53 C ATOM 403 C VAL A 26 54.783 -85.136 -3.421 1.00 4.42 C ATOM 404 O VAL A 26 53.824 -85.886 -3.620 1.00 3.40 O ATOM 405 CB VAL A 26 54.972 -83.791 -1.310 1.00 3.86 C ATOM 406 CG1 VAL A 26 53.445 -83.682 -1.362 1.00 7.25 C ATOM 407 CG2 VAL A 26 55.441 -83.829 0.147 1.00 8.12 C ATOM 408 H VAL A 26 57.418 -84.338 -1.857 1.00 0.00 H ATOM 409 HA VAL A 26 55.086 -85.936 -1.507 1.00 0.00 H ATOM 410 HB VAL A 26 55.402 -82.930 -1.801 1.00 0.00 H ATOM 411 HG11 VAL A 26 53.138 -83.394 -2.356 1.00 0.00 H ATOM 412 HG12 VAL A 26 53.113 -82.938 -0.653 1.00 0.00 H ATOM 413 HG13 VAL A 26 53.007 -84.637 -1.112 1.00 0.00 H ATOM 414 HG21 VAL A 26 55.242 -84.804 0.564 1.00 0.00 H ATOM 415 HG22 VAL A 26 54.911 -83.079 0.714 1.00 0.00 H ATOM 416 HG23 VAL A 26 56.502 -83.628 0.189 1.00 0.00 H ATOM 417 N LYS A 27 55.315 -84.376 -4.392 1.00 2.64 N ATOM 418 CA LYS A 27 54.779 -84.395 -5.748 1.00 4.14 C ATOM 419 C LYS A 27 54.883 -85.811 -6.308 1.00 5.58 C ATOM 420 O LYS A 27 53.986 -86.285 -7.000 1.00 4.11 O ATOM 421 CB LYS A 27 55.588 -83.484 -6.679 1.00 3.97 C ATOM 422 CG LYS A 27 55.420 -81.986 -6.341 1.00 7.45 C ATOM 423 CD LYS A 27 55.450 -81.176 -7.657 1.00 9.02 C ATOM 424 CE LYS A 27 55.770 -79.700 -7.372 1.00 12.90 C ATOM 425 NZ LYS A 27 54.671 -79.100 -6.566 1.00 15.47 N ATOM 426 H LYS A 27 56.080 -83.801 -4.196 1.00 0.00 H ATOM 427 HA LYS A 27 53.747 -84.080 -5.740 1.00 0.00 H ATOM 428 HB2 LYS A 27 56.633 -83.750 -6.614 1.00 0.00 H ATOM 429 HB3 LYS A 27 55.247 -83.667 -7.689 1.00 0.00 H ATOM 430 HG2 LYS A 27 54.477 -81.787 -5.857 1.00 0.00 H ATOM 431 HG3 LYS A 27 56.251 -81.622 -5.749 1.00 0.00 H ATOM 432 HD2 LYS A 27 56.207 -81.581 -8.313 1.00 0.00 H ATOM 433 HD3 LYS A 27 54.490 -81.244 -8.135 1.00 0.00 H ATOM 434 HE2 LYS A 27 56.701 -79.626 -6.826 1.00 0.00 H ATOM 435 HE3 LYS A 27 55.862 -79.167 -8.307 1.00 0.00 H ATOM 436 HZ1 LYS A 27 54.589 -78.089 -6.792 1.00 0.00 H ATOM 437 HZ2 LYS A 27 54.882 -79.214 -5.553 1.00 0.00 H ATOM 438 HZ3 LYS A 27 53.775 -79.576 -6.791 1.00 0.00 H ATOM 439 N ALA A 28 56.001 -86.468 -6.011 1.00 6.61 N ATOM 440 CA ALA A 28 56.231 -87.819 -6.501 1.00 7.74 C ATOM 441 C ALA A 28 55.181 -88.776 -5.949 1.00 9.17 C ATOM 442 O ALA A 28 54.710 -89.665 -6.656 1.00 11.45 O ATOM 443 CB ALA A 28 57.638 -88.293 -6.132 1.00 7.68 C ATOM 444 H ALA A 28 56.687 -86.031 -5.467 1.00 0.00 H ATOM 445 HA ALA A 28 56.145 -87.810 -7.578 1.00 0.00 H ATOM 446 HB1 ALA A 28 58.343 -87.492 -6.299 1.00 0.00 H ATOM 447 HB2 ALA A 28 57.905 -89.141 -6.745 1.00 0.00 H ATOM 448 HB3 ALA A 28 57.660 -88.581 -5.091 1.00 0.00 H ATOM 449 N LYS A 29 54.799 -88.576 -4.697 1.00 8.96 N ATOM 450 CA LYS A 29 53.780 -89.418 -4.086 1.00 7.90 C ATOM 451 C LYS A 29 52.442 -89.213 -4.797 1.00 6.92 C ATOM 452 O LYS A 29 51.715 -90.169 -5.051 1.00 6.87 O ATOM 453 CB LYS A 29 53.617 -89.072 -2.602 1.00 10.28 C ATOM 454 CG LYS A 29 54.849 -89.517 -1.811 1.00 14.94 C ATOM 455 CD LYS A 29 54.704 -89.052 -0.356 1.00 19.69 C ATOM 456 CE LYS A 29 55.802 -89.675 0.518 1.00 22.63 C ATOM 457 NZ LYS A 29 56.057 -88.790 1.690 1.00 24.98 N ATOM 458 H LYS A 29 55.191 -87.837 -4.184 1.00 0.00 H ATOM 459 HA LYS A 29 54.071 -90.452 -4.186 1.00 0.00 H ATOM 460 HB2 LYS A 29 53.491 -88.004 -2.497 1.00 0.00 H ATOM 461 HB3 LYS A 29 52.743 -89.573 -2.215 1.00 0.00 H ATOM 462 HG2 LYS A 29 54.929 -90.594 -1.842 1.00 0.00 H ATOM 463 HG3 LYS A 29 55.735 -89.076 -2.241 1.00 0.00 H ATOM 464 HD2 LYS A 29 54.785 -87.976 -0.318 1.00 0.00 H ATOM 465 HD3 LYS A 29 53.735 -89.351 0.019 1.00 0.00 H ATOM 466 HE2 LYS A 29 55.480 -90.644 0.869 1.00 0.00 H ATOM 467 HE3 LYS A 29 56.712 -89.781 -0.054 1.00 0.00 H ATOM 468 HZ1 LYS A 29 56.947 -89.068 2.148 1.00 0.00 H ATOM 469 HZ2 LYS A 29 55.273 -88.880 2.368 1.00 0.00 H ATOM 470 HZ3 LYS A 29 56.127 -87.803 1.370 1.00 0.00 H ATOM 471 N ILE A 30 52.148 -87.957 -5.164 1.00 4.57 N ATOM 472 CA ILE A 30 50.918 -87.640 -5.894 1.00 5.58 C ATOM 473 C ILE A 30 50.951 -88.298 -7.281 1.00 7.26 C ATOM 474 O ILE A 30 49.938 -88.815 -7.742 1.00 9.46 O ATOM 475 CB ILE A 30 50.729 -86.122 -5.995 1.00 5.36 C ATOM 476 CG1 ILE A 30 50.392 -85.596 -4.589 1.00 2.94 C ATOM 477 CG2 ILE A 30 49.581 -85.811 -6.969 1.00 2.78 C ATOM 478 CD1 ILE A 30 50.187 -84.080 -4.609 1.00 2.00 C ATOM 479 H ILE A 30 52.781 -87.238 -4.958 1.00 0.00 H ATOM 480 HA ILE A 30 50.063 -88.054 -5.371 1.00 0.00 H ATOM 481 HB ILE A 30 51.644 -85.666 -6.344 1.00 0.00 H ATOM 482 HG12 ILE A 30 49.486 -86.069 -4.239 1.00 0.00 H ATOM 483 HG13 ILE A 30 51.207 -85.837 -3.922 1.00 0.00 H ATOM 484 HG21 ILE A 30 49.307 -84.771 -6.899 1.00 0.00 H ATOM 485 HG22 ILE A 30 48.726 -86.423 -6.723 1.00 0.00 H ATOM 486 HG23 ILE A 30 49.898 -86.029 -7.979 1.00 0.00 H ATOM 487 HD11 ILE A 30 49.174 -83.862 -4.917 1.00 0.00 H ATOM 488 HD12 ILE A 30 50.882 -83.628 -5.301 1.00 0.00 H ATOM 489 HD13 ILE A 30 50.354 -83.683 -3.619 1.00 0.00 H ATOM 490 N GLN A 31 52.111 -88.288 -7.939 1.00 7.06 N ATOM 491 CA GLN A 31 52.239 -88.906 -9.266 1.00 8.67 C ATOM 492 C GLN A 31 51.903 -90.390 -9.175 1.00 10.90 C ATOM 493 O GLN A 31 51.204 -90.942 -10.024 1.00 9.63 O ATOM 494 CB GLN A 31 53.682 -88.743 -9.758 1.00 9.12 C ATOM 495 CG GLN A 31 53.864 -89.441 -11.112 1.00 10.76 C ATOM 496 CD GLN A 31 55.271 -89.186 -11.642 1.00 13.78 C ATOM 497 OE1 GLN A 31 56.206 -89.004 -10.861 1.00 14.48 O ATOM 498 NE2 GLN A 31 55.484 -89.180 -12.930 1.00 14.76 N ATOM 499 H GLN A 31 52.897 -87.867 -7.535 1.00 0.00 H ATOM 500 HA GLN A 31 51.561 -88.420 -9.950 1.00 0.00 H ATOM 501 HB2 GLN A 31 53.905 -87.692 -9.868 1.00 0.00 H ATOM 502 HB3 GLN A 31 54.357 -89.180 -9.038 1.00 0.00 H ATOM 503 HG2 GLN A 31 53.716 -90.504 -10.995 1.00 0.00 H ATOM 504 HG3 GLN A 31 53.143 -89.054 -11.818 1.00 0.00 H ATOM 505 HE21 GLN A 31 54.743 -89.340 -13.550 1.00 0.00 H ATOM 506 HE22 GLN A 31 56.386 -89.015 -13.276 1.00 0.00 H ATOM 507 N ASP A 32 52.438 -91.020 -8.152 1.00 10.93 N ATOM 508 CA ASP A 32 52.224 -92.448 -7.966 1.00 14.01 C ATOM 509 C ASP A 32 50.739 -92.761 -7.793 1.00 14.04 C ATOM 510 O ASP A 32 50.249 -93.775 -8.288 1.00 13.39 O ATOM 511 CB ASP A 32 52.997 -92.931 -6.736 1.00 18.01 C ATOM 512 CG ASP A 32 52.781 -94.427 -6.538 1.00 24.33 C ATOM 513 OD1 ASP A 32 53.333 -95.193 -7.311 1.00 26.29 O ATOM 514 OD2 ASP A 32 52.069 -94.785 -5.614 1.00 25.17 O ATOM 515 H ASP A 32 53.014 -90.520 -7.530 1.00 0.00 H ATOM 516 HA ASP A 32 52.593 -92.972 -8.834 1.00 0.00 H ATOM 517 HB2 ASP A 32 54.050 -92.737 -6.877 1.00 0.00 H ATOM 518 HB3 ASP A 32 52.648 -92.401 -5.863 1.00 0.00 H ATOM 519 N LYS A 33 50.042 -91.910 -7.047 1.00 14.22 N ATOM 520 CA LYS A 33 48.623 -92.127 -6.761 1.00 14.00 C ATOM 521 C LYS A 33 47.680 -91.668 -7.886 1.00 12.37 C ATOM 522 O LYS A 33 46.650 -92.304 -8.114 1.00 12.17 O ATOM 523 CB LYS A 33 48.235 -91.373 -5.483 1.00 18.62 C ATOM 524 CG LYS A 33 49.147 -91.784 -4.295 1.00 24.00 C ATOM 525 CD LYS A 33 48.297 -92.126 -3.063 1.00 27.61 C ATOM 526 CE LYS A 33 49.210 -92.327 -1.853 1.00 27.64 C ATOM 527 NZ LYS A 33 48.381 -92.529 -0.631 1.00 30.06 N ATOM 528 H LYS A 33 50.499 -91.143 -6.642 1.00 0.00 H ATOM 529 HA LYS A 33 48.459 -93.181 -6.611 1.00 0.00 H ATOM 530 HB2 LYS A 33 48.334 -90.317 -5.693 1.00 0.00 H ATOM 531 HB3 LYS A 33 47.204 -91.586 -5.245 1.00 0.00 H ATOM 532 HG2 LYS A 33 49.742 -92.647 -4.563 1.00 0.00 H ATOM 533 HG3 LYS A 33 49.804 -90.965 -4.046 1.00 0.00 H ATOM 534 HD2 LYS A 33 47.608 -91.318 -2.866 1.00 0.00 H ATOM 535 HD3 LYS A 33 47.745 -93.035 -3.250 1.00 0.00 H ATOM 536 HE2 LYS A 33 49.832 -93.195 -2.012 1.00 0.00 H ATOM 537 HE3 LYS A 33 49.833 -91.457 -1.726 1.00 0.00 H ATOM 538 HZ1 LYS A 33 48.521 -91.730 0.019 1.00 0.00 H ATOM 539 HZ2 LYS A 33 48.665 -93.414 -0.162 1.00 0.00 H ATOM 540 HZ3 LYS A 33 47.378 -92.584 -0.897 1.00 0.00 H ATOM 541 N GLU A 34 47.967 -90.526 -8.519 1.00 10.11 N ATOM 542 CA GLU A 34 47.050 -89.963 -9.533 1.00 10.07 C ATOM 543 C GLU A 34 47.559 -89.970 -10.982 1.00 9.32 C ATOM 544 O GLU A 34 46.773 -89.806 -11.915 1.00 11.61 O ATOM 545 CB GLU A 34 46.718 -88.531 -9.096 1.00 14.77 C ATOM 546 CG GLU A 34 45.903 -88.585 -7.796 1.00 18.75 C ATOM 547 CD GLU A 34 44.504 -89.135 -8.064 1.00 22.28 C ATOM 548 OE1 GLU A 34 44.083 -89.096 -9.208 1.00 21.95 O ATOM 549 OE2 GLU A 34 43.873 -89.581 -7.120 1.00 25.19 O ATOM 550 H GLU A 34 48.761 -90.014 -8.248 1.00 0.00 H ATOM 551 HA GLU A 34 46.127 -90.522 -9.518 1.00 0.00 H ATOM 552 HB2 GLU A 34 47.641 -87.997 -8.915 1.00 0.00 H ATOM 553 HB3 GLU A 34 46.161 -88.041 -9.878 1.00 0.00 H ATOM 554 HG2 GLU A 34 46.429 -89.262 -7.138 1.00 0.00 H ATOM 555 HG3 GLU A 34 45.835 -87.599 -7.362 1.00 0.00 H ATOM 556 N GLY A 35 48.854 -90.195 -11.174 1.00 7.22 N ATOM 557 CA GLY A 35 49.414 -90.261 -12.529 1.00 6.29 C ATOM 558 C GLY A 35 49.717 -88.883 -13.133 1.00 6.93 C ATOM 559 O GLY A 35 49.990 -88.764 -14.328 1.00 7.41 O ATOM 560 H GLY A 35 49.447 -90.346 -10.406 1.00 0.00 H ATOM 561 HA2 GLY A 35 50.329 -90.832 -12.491 1.00 0.00 H ATOM 562 HA3 GLY A 35 48.711 -90.765 -13.178 1.00 0.00 H ATOM 563 N ILE A 36 49.663 -87.853 -12.299 1.00 5.86 N ATOM 564 CA ILE A 36 49.930 -86.485 -12.758 1.00 6.07 C ATOM 565 C ILE A 36 51.444 -86.204 -12.704 1.00 6.36 C ATOM 566 O ILE A 36 52.019 -86.219 -11.615 1.00 6.18 O ATOM 567 CB ILE A 36 49.216 -85.494 -11.830 1.00 7.47 C ATOM 568 CG1 ILE A 36 47.727 -85.876 -11.664 1.00 8.52 C ATOM 569 CG2 ILE A 36 49.312 -84.083 -12.431 1.00 7.36 C ATOM 570 CD1 ILE A 36 47.199 -85.310 -10.341 1.00 9.49 C ATOM 571 H ILE A 36 49.424 -88.007 -11.358 1.00 0.00 H ATOM 572 HA ILE A 36 49.549 -86.358 -13.754 1.00 0.00 H ATOM 573 HB ILE A 36 49.703 -85.507 -10.864 1.00 0.00 H ATOM 574 HG12 ILE A 36 47.150 -85.470 -12.484 1.00 0.00 H ATOM 575 HG13 ILE A 36 47.619 -86.949 -11.653 1.00 0.00 H ATOM 576 HG21 ILE A 36 50.331 -83.878 -12.727 1.00 0.00 H ATOM 577 HG22 ILE A 36 48.996 -83.359 -11.700 1.00 0.00 H ATOM 578 HG23 ILE A 36 48.670 -84.019 -13.298 1.00 0.00 H ATOM 579 HD11 ILE A 36 47.342 -84.242 -10.327 1.00 0.00 H ATOM 580 HD12 ILE A 36 47.739 -85.753 -9.519 1.00 0.00 H ATOM 581 HD13 ILE A 36 46.147 -85.535 -10.246 1.00 0.00 H ATOM 582 N PRO A 37 52.120 -85.942 -13.813 1.00 8.65 N ATOM 583 CA PRO A 37 53.590 -85.662 -13.773 1.00 9.18 C ATOM 584 C PRO A 37 53.930 -84.436 -12.887 1.00 9.85 C ATOM 585 O PRO A 37 53.265 -83.405 -12.985 1.00 8.51 O ATOM 586 CB PRO A 37 53.981 -85.417 -15.242 1.00 11.42 C ATOM 587 CG PRO A 37 52.866 -85.997 -16.055 1.00 9.27 C ATOM 588 CD PRO A 37 51.602 -85.897 -15.195 1.00 8.33 C ATOM 589 HA PRO A 37 54.080 -86.529 -13.395 1.00 0.00 H ATOM 590 HB2 PRO A 37 54.072 -84.353 -15.436 1.00 0.00 H ATOM 591 HB3 PRO A 37 54.911 -85.917 -15.475 1.00 0.00 H ATOM 592 HG2 PRO A 37 52.743 -85.443 -16.977 1.00 0.00 H ATOM 593 HG3 PRO A 37 53.067 -87.036 -16.275 1.00 0.00 H ATOM 594 HD2 PRO A 37 51.082 -84.963 -15.369 1.00 0.00 H ATOM 595 HD3 PRO A 37 50.961 -86.741 -15.387 1.00 0.00 H ATOM 596 N PRO A 38 54.942 -84.524 -12.026 1.00 8.71 N ATOM 597 CA PRO A 38 55.343 -83.388 -11.124 1.00 9.08 C ATOM 598 C PRO A 38 55.510 -82.036 -11.836 1.00 9.28 C ATOM 599 O PRO A 38 55.320 -80.991 -11.213 1.00 6.50 O ATOM 600 CB PRO A 38 56.694 -83.833 -10.548 1.00 10.31 C ATOM 601 CG PRO A 38 56.657 -85.321 -10.574 1.00 10.81 C ATOM 602 CD PRO A 38 55.811 -85.707 -11.792 1.00 12.00 C ATOM 603 HA PRO A 38 54.604 -83.258 -10.357 1.00 0.00 H ATOM 604 HB2 PRO A 38 57.507 -83.469 -11.166 1.00 0.00 H ATOM 605 HB3 PRO A 38 56.810 -83.480 -9.537 1.00 0.00 H ATOM 606 HG2 PRO A 38 57.659 -85.721 -10.669 1.00 0.00 H ATOM 607 HG3 PRO A 38 56.188 -85.697 -9.675 1.00 0.00 H ATOM 608 HD2 PRO A 38 56.439 -85.893 -12.654 1.00 0.00 H ATOM 609 HD3 PRO A 38 55.213 -86.572 -11.555 1.00 0.00 H ATOM 610 N ASP A 39 55.896 -82.035 -13.101 1.00 11.20 N ATOM 611 CA ASP A 39 56.111 -80.767 -13.802 1.00 14.96 C ATOM 612 C ASP A 39 54.791 -80.060 -14.109 1.00 13.99 C ATOM 613 O ASP A 39 54.780 -78.871 -14.427 1.00 13.75 O ATOM 614 CB ASP A 39 56.901 -81.020 -15.087 1.00 24.16 C ATOM 615 CG ASP A 39 56.037 -81.775 -16.092 1.00 31.06 C ATOM 616 OD1 ASP A 39 56.059 -82.995 -16.064 1.00 34.22 O ATOM 617 OD2 ASP A 39 55.368 -81.123 -16.875 1.00 35.55 O ATOM 618 H ASP A 39 56.072 -82.887 -13.559 1.00 0.00 H ATOM 619 HA ASP A 39 56.701 -80.142 -13.149 1.00 0.00 H ATOM 620 HB2 ASP A 39 57.204 -80.075 -15.513 1.00 0.00 H ATOM 621 HB3 ASP A 39 57.778 -81.607 -14.858 1.00 0.00 H ATOM 622 N GLN A 40 53.678 -80.794 -14.024 1.00 11.60 N ATOM 623 CA GLN A 40 52.357 -80.216 -14.309 1.00 10.76 C ATOM 624 C GLN A 40 51.610 -79.853 -13.028 1.00 8.01 C ATOM 625 O GLN A 40 50.465 -79.404 -13.077 1.00 8.96 O ATOM 626 CB GLN A 40 51.510 -81.196 -15.126 1.00 11.14 C ATOM 627 CG GLN A 40 52.101 -81.337 -16.526 1.00 14.85 C ATOM 628 CD GLN A 40 51.195 -82.208 -17.392 1.00 16.11 C ATOM 629 OE1 GLN A 40 50.097 -81.790 -17.760 1.00 20.52 O ATOM 630 NE2 GLN A 40 51.594 -83.400 -17.742 1.00 18.16 N ATOM 631 H GLN A 40 53.741 -81.735 -13.759 1.00 0.00 H ATOM 632 HA GLN A 40 52.491 -79.310 -14.885 1.00 0.00 H ATOM 633 HB2 GLN A 40 51.501 -82.158 -14.636 1.00 0.00 H ATOM 634 HB3 GLN A 40 50.500 -80.823 -15.201 1.00 0.00 H ATOM 635 HG2 GLN A 40 52.195 -80.355 -16.961 1.00 0.00 H ATOM 636 HG3 GLN A 40 53.077 -81.795 -16.463 1.00 0.00 H ATOM 637 HE21 GLN A 40 52.469 -83.728 -17.449 1.00 0.00 H ATOM 638 HE22 GLN A 40 51.018 -83.967 -18.296 1.00 0.00 H ATOM 639 N GLN A 41 52.244 -80.081 -11.886 1.00 6.52 N ATOM 640 CA GLN A 41 51.605 -79.807 -10.593 1.00 3.87 C ATOM 641 C GLN A 41 52.163 -78.578 -9.876 1.00 4.79 C ATOM 642 O GLN A 41 53.374 -78.365 -9.813 1.00 6.34 O ATOM 643 CB GLN A 41 51.799 -81.018 -9.682 1.00 4.20 C ATOM 644 CG GLN A 41 50.943 -82.179 -10.171 1.00 3.20 C ATOM 645 CD GLN A 41 51.110 -83.369 -9.232 1.00 4.89 C ATOM 646 OE1 GLN A 41 50.713 -83.304 -8.070 1.00 5.21 O ATOM 647 NE2 GLN A 41 51.674 -84.460 -9.671 1.00 7.13 N ATOM 648 H GLN A 41 53.147 -80.467 -11.916 1.00 0.00 H ATOM 649 HA GLN A 41 50.542 -79.668 -10.736 1.00 0.00 H ATOM 650 HB2 GLN A 41 52.835 -81.311 -9.705 1.00 0.00 H ATOM 651 HB3 GLN A 41 51.519 -80.766 -8.670 1.00 0.00 H ATOM 652 HG2 GLN A 41 49.908 -81.879 -10.193 1.00 0.00 H ATOM 653 HG3 GLN A 41 51.269 -82.473 -11.157 1.00 0.00 H ATOM 654 HE21 GLN A 41 51.987 -84.510 -10.598 1.00 0.00 H ATOM 655 HE22 GLN A 41 51.783 -85.229 -9.074 1.00 0.00 H ATOM 656 N ARG A 42 51.243 -77.814 -9.277 1.00 5.73 N ATOM 657 CA ARG A 42 51.586 -76.636 -8.479 1.00 6.97 C ATOM 658 C ARG A 42 50.938 -76.789 -7.102 1.00 7.15 C ATOM 659 O ARG A 42 49.722 -76.936 -7.002 1.00 7.33 O ATOM 660 CB ARG A 42 51.077 -75.342 -9.127 1.00 13.23 C ATOM 661 CG ARG A 42 51.988 -74.945 -10.285 1.00 21.27 C ATOM 662 CD ARG A 42 51.484 -73.635 -10.891 1.00 26.14 C ATOM 663 NE ARG A 42 52.337 -73.230 -12.003 1.00 32.26 N ATOM 664 CZ ARG A 42 52.318 -71.983 -12.467 1.00 34.32 C ATOM 665 NH1 ARG A 42 51.930 -71.004 -11.696 1.00 35.30 N ATOM 666 NH2 ARG A 42 52.689 -71.738 -13.693 1.00 36.39 N ATOM 667 H ARG A 42 50.301 -78.075 -9.345 1.00 0.00 H ATOM 668 HA ARG A 42 52.652 -76.581 -8.358 1.00 0.00 H ATOM 669 HB2 ARG A 42 50.087 -75.509 -9.514 1.00 0.00 H ATOM 670 HB3 ARG A 42 51.055 -74.547 -8.398 1.00 0.00 H ATOM 671 HG2 ARG A 42 52.996 -74.814 -9.922 1.00 0.00 H ATOM 672 HG3 ARG A 42 51.969 -75.718 -11.037 1.00 0.00 H ATOM 673 HD2 ARG A 42 50.474 -73.772 -11.249 1.00 0.00 H ATOM 674 HD3 ARG A 42 51.491 -72.867 -10.132 1.00 0.00 H ATOM 675 HE ARG A 42 52.935 -73.888 -12.416 1.00 0.00 H ATOM 676 HH11 ARG A 42 51.648 -71.189 -10.755 1.00 0.00 H ATOM 677 HH12 ARG A 42 51.915 -70.068 -12.047 1.00 0.00 H ATOM 678 HH21 ARG A 42 52.989 -72.486 -14.285 1.00 0.00 H ATOM 679 HH22 ARG A 42 52.675 -70.801 -14.041 1.00 0.00 H ATOM 680 N LEU A 43 51.745 -76.767 -6.041 1.00 4.65 N ATOM 681 CA LEU A 43 51.236 -76.917 -4.672 1.00 3.51 C ATOM 682 C LEU A 43 51.248 -75.578 -3.943 1.00 5.56 C ATOM 683 O LEU A 43 52.252 -74.866 -3.936 1.00 4.19 O ATOM 684 CB LEU A 43 52.099 -77.942 -3.923 1.00 3.74 C ATOM 685 CG LEU A 43 51.950 -79.351 -4.514 1.00 6.32 C ATOM 686 CD1 LEU A 43 52.981 -80.271 -3.853 1.00 9.55 C ATOM 687 CD2 LEU A 43 50.539 -79.899 -4.237 1.00 6.41 C ATOM 688 H LEU A 43 52.708 -76.649 -6.181 1.00 0.00 H ATOM 689 HA LEU A 43 50.217 -77.270 -4.706 1.00 0.00 H ATOM 690 HB2 LEU A 43 53.136 -77.643 -3.967 1.00 0.00 H ATOM 691 HB3 LEU A 43 51.764 -77.940 -2.897 1.00 0.00 H ATOM 692 HG LEU A 43 52.126 -79.317 -5.580 1.00 0.00 H ATOM 693 HD11 LEU A 43 52.818 -81.288 -4.179 1.00 0.00 H ATOM 694 HD12 LEU A 43 52.877 -80.216 -2.780 1.00 0.00 H ATOM 695 HD13 LEU A 43 53.975 -79.958 -4.136 1.00 0.00 H ATOM 696 HD21 LEU A 43 50.544 -80.976 -4.328 1.00 0.00 H ATOM 697 HD22 LEU A 43 49.848 -79.489 -4.951 1.00 0.00 H ATOM 698 HD23 LEU A 43 50.229 -79.626 -3.239 1.00 0.00 H ATOM 699 N ILE A 44 50.110 -75.247 -3.331 1.00 4.58 N ATOM 700 CA ILE A 44 49.959 -73.990 -2.593 1.00 5.55 C ATOM 701 C ILE A 44 49.534 -74.260 -1.149 1.00 5.46 C ATOM 702 O ILE A 44 48.658 -75.088 -0.886 1.00 6.04 O ATOM 703 CB ILE A 44 48.894 -73.100 -3.287 1.00 6.80 C ATOM 704 CG1 ILE A 44 49.499 -72.341 -4.503 1.00 10.31 C ATOM 705 CG2 ILE A 44 48.321 -72.064 -2.295 1.00 7.39 C ATOM 706 CD1 ILE A 44 49.337 -73.137 -5.801 1.00 13.90 C ATOM 707 H ILE A 44 49.346 -75.857 -3.388 1.00 0.00 H ATOM 708 HA ILE A 44 50.900 -73.462 -2.575 1.00 0.00 H ATOM 709 HB ILE A 44 48.086 -73.733 -3.627 1.00 0.00 H ATOM 710 HG12 ILE A 44 48.992 -71.392 -4.603 1.00 0.00 H ATOM 711 HG13 ILE A 44 50.544 -72.146 -4.346 1.00 0.00 H ATOM 712 HG21 ILE A 44 47.809 -71.284 -2.841 1.00 0.00 H ATOM 713 HG22 ILE A 44 49.126 -71.632 -1.720 1.00 0.00 H ATOM 714 HG23 ILE A 44 47.624 -72.552 -1.629 1.00 0.00 H ATOM 715 HD11 ILE A 44 48.428 -72.837 -6.300 1.00 0.00 H ATOM 716 HD12 ILE A 44 49.298 -74.194 -5.580 1.00 0.00 H ATOM 717 HD13 ILE A 44 50.184 -72.938 -6.442 1.00 0.00 H ATOM 718 N PHE A 45 50.141 -73.514 -0.227 1.00 6.75 N ATOM 719 CA PHE A 45 49.812 -73.618 1.192 1.00 4.70 C ATOM 720 C PHE A 45 49.736 -72.220 1.788 1.00 6.34 C ATOM 721 O PHE A 45 50.674 -71.431 1.670 1.00 5.45 O ATOM 722 CB PHE A 45 50.856 -74.448 1.938 1.00 5.51 C ATOM 723 CG PHE A 45 50.506 -74.495 3.408 1.00 5.98 C ATOM 724 CD1 PHE A 45 49.438 -75.287 3.849 1.00 6.86 C ATOM 725 CD2 PHE A 45 51.250 -73.749 4.331 1.00 5.87 C ATOM 726 CE1 PHE A 45 49.115 -75.332 5.210 1.00 6.68 C ATOM 727 CE2 PHE A 45 50.927 -73.794 5.692 1.00 6.64 C ATOM 728 CZ PHE A 45 49.859 -74.586 6.132 1.00 6.84 C ATOM 729 H PHE A 45 50.808 -72.856 -0.508 1.00 0.00 H ATOM 730 HA PHE A 45 48.843 -74.091 1.295 1.00 0.00 H ATOM 731 HB2 PHE A 45 50.868 -75.450 1.540 1.00 0.00 H ATOM 732 HB3 PHE A 45 51.827 -74.001 1.813 1.00 0.00 H ATOM 733 HD1 PHE A 45 48.864 -75.862 3.138 1.00 0.00 H ATOM 734 HD2 PHE A 45 52.074 -73.138 3.992 1.00 0.00 H ATOM 735 HE1 PHE A 45 48.291 -75.943 5.550 1.00 0.00 H ATOM 736 HE2 PHE A 45 51.501 -73.218 6.403 1.00 0.00 H ATOM 737 HZ PHE A 45 49.609 -74.621 7.182 1.00 0.00 H ATOM 738 N ALA A 46 48.617 -71.922 2.428 1.00 6.53 N ATOM 739 CA ALA A 46 48.414 -70.622 3.046 1.00 7.15 C ATOM 740 C ALA A 46 48.746 -69.483 2.083 1.00 9.00 C ATOM 741 O ALA A 46 49.261 -68.442 2.490 1.00 11.15 O ATOM 742 CB ALA A 46 49.255 -70.523 4.321 1.00 8.99 C ATOM 743 H ALA A 46 47.911 -72.598 2.498 1.00 0.00 H ATOM 744 HA ALA A 46 47.374 -70.541 3.323 1.00 0.00 H ATOM 745 HB1 ALA A 46 50.298 -70.427 4.057 1.00 0.00 H ATOM 746 HB2 ALA A 46 49.114 -71.414 4.915 1.00 0.00 H ATOM 747 HB3 ALA A 46 48.946 -69.659 4.890 1.00 0.00 H ATOM 748 N GLY A 47 48.389 -69.668 0.809 1.00 9.35 N ATOM 749 CA GLY A 47 48.593 -68.623 -0.197 1.00 11.68 C ATOM 750 C GLY A 47 49.996 -68.595 -0.814 1.00 11.14 C ATOM 751 O GLY A 47 50.270 -67.741 -1.658 1.00 13.93 O ATOM 752 H GLY A 47 47.936 -70.497 0.550 1.00 0.00 H ATOM 753 HA2 GLY A 47 47.878 -68.757 -0.995 1.00 0.00 H ATOM 754 HA3 GLY A 47 48.403 -67.666 0.267 1.00 0.00 H ATOM 755 N LYS A 48 50.897 -69.496 -0.401 1.00 10.47 N ATOM 756 CA LYS A 48 52.269 -69.505 -0.942 1.00 8.82 C ATOM 757 C LYS A 48 52.539 -70.749 -1.792 1.00 7.68 C ATOM 758 O LYS A 48 52.165 -71.859 -1.419 1.00 6.47 O ATOM 759 CB LYS A 48 53.276 -69.501 0.208 1.00 9.74 C ATOM 760 CG LYS A 48 53.096 -68.253 1.076 1.00 14.14 C ATOM 761 CD LYS A 48 54.102 -68.293 2.230 1.00 16.32 C ATOM 762 CE LYS A 48 53.948 -67.041 3.099 1.00 20.04 C ATOM 763 NZ LYS A 48 53.858 -65.842 2.218 1.00 23.92 N ATOM 764 H LYS A 48 50.657 -70.145 0.288 1.00 0.00 H ATOM 765 HA LYS A 48 52.431 -68.629 -1.553 1.00 0.00 H ATOM 766 HB2 LYS A 48 53.095 -70.396 0.784 1.00 0.00 H ATOM 767 HB3 LYS A 48 54.285 -69.539 -0.177 1.00 0.00 H ATOM 768 HG2 LYS A 48 53.270 -67.370 0.478 1.00 0.00 H ATOM 769 HG3 LYS A 48 52.093 -68.226 1.472 1.00 0.00 H ATOM 770 HD2 LYS A 48 53.912 -69.177 2.821 1.00 0.00 H ATOM 771 HD3 LYS A 48 55.108 -68.342 1.840 1.00 0.00 H ATOM 772 HE2 LYS A 48 53.046 -67.112 3.688 1.00 0.00 H ATOM 773 HE3 LYS A 48 54.811 -66.939 3.741 1.00 0.00 H ATOM 774 HZ1 LYS A 48 53.031 -65.931 1.595 1.00 0.00 H ATOM 775 HZ2 LYS A 48 54.721 -65.771 1.642 1.00 0.00 H ATOM 776 HZ3 LYS A 48 53.759 -64.988 2.803 1.00 0.00 H ATOM 777 N GLN A 49 53.228 -70.553 -2.919 1.00 8.89 N ATOM 778 CA GLN A 49 53.584 -71.671 -3.794 1.00 7.18 C ATOM 779 C GLN A 49 54.800 -72.364 -3.183 1.00 8.23 C ATOM 780 O GLN A 49 55.784 -71.709 -2.838 1.00 9.70 O ATOM 781 CB GLN A 49 53.877 -71.134 -5.197 1.00 11.67 C ATOM 782 CG GLN A 49 54.008 -72.292 -6.189 1.00 15.82 C ATOM 783 CD GLN A 49 54.128 -71.750 -7.609 1.00 20.21 C ATOM 784 OE1 GLN A 49 54.881 -70.807 -7.853 1.00 23.23 O ATOM 785 NE2 GLN A 49 53.425 -72.292 -8.566 1.00 20.67 N ATOM 786 H GLN A 49 53.528 -69.649 -3.156 1.00 0.00 H ATOM 787 HA GLN A 49 52.759 -72.371 -3.839 1.00 0.00 H ATOM 788 HB2 GLN A 49 53.058 -70.486 -5.472 1.00 0.00 H ATOM 789 HB3 GLN A 49 54.794 -70.563 -5.178 1.00 0.00 H ATOM 790 HG2 GLN A 49 54.888 -72.871 -5.950 1.00 0.00 H ATOM 791 HG3 GLN A 49 53.134 -72.923 -6.120 1.00 0.00 H ATOM 792 HE21 GLN A 49 52.826 -73.043 -8.369 1.00 0.00 H ATOM 793 HE22 GLN A 49 53.495 -71.948 -9.481 1.00 0.00 H ATOM 794 N LEU A 50 54.727 -73.684 -3.032 1.00 6.51 N ATOM 795 CA LEU A 50 55.829 -74.441 -2.437 1.00 7.41 C ATOM 796 C LEU A 50 56.867 -74.848 -3.487 1.00 8.27 C ATOM 797 O LEU A 50 56.517 -75.271 -4.589 1.00 8.34 O ATOM 798 CB LEU A 50 55.278 -75.692 -1.755 1.00 7.13 C ATOM 799 CG LEU A 50 54.135 -75.312 -0.810 1.00 7.53 C ATOM 800 CD1 LEU A 50 53.548 -76.585 -0.192 1.00 8.14 C ATOM 801 CD2 LEU A 50 54.658 -74.388 0.300 1.00 9.11 C ATOM 802 H LEU A 50 53.913 -74.154 -3.308 1.00 0.00 H ATOM 803 HA LEU A 50 56.315 -73.835 -1.686 1.00 0.00 H ATOM 804 HB2 LEU A 50 54.916 -76.390 -2.497 1.00 0.00 H ATOM 805 HB3 LEU A 50 56.070 -76.158 -1.196 1.00 0.00 H ATOM 806 HG LEU A 50 53.370 -74.802 -1.379 1.00 0.00 H ATOM 807 HD11 LEU A 50 54.224 -76.964 0.561 1.00 0.00 H ATOM 808 HD12 LEU A 50 53.411 -77.330 -0.961 1.00 0.00 H ATOM 809 HD13 LEU A 50 52.596 -76.358 0.262 1.00 0.00 H ATOM 810 HD21 LEU A 50 54.699 -73.373 -0.067 1.00 0.00 H ATOM 811 HD22 LEU A 50 55.644 -74.702 0.595 1.00 0.00 H ATOM 812 HD23 LEU A 50 54.000 -74.433 1.153 1.00 0.00 H ATOM 813 N GLU A 51 58.153 -74.702 -3.135 1.00 9.43 N ATOM 814 CA GLU A 51 59.243 -75.045 -4.064 1.00 11.90 C ATOM 815 C GLU A 51 59.711 -76.493 -3.894 1.00 11.49 C ATOM 816 O GLU A 51 59.645 -77.056 -2.805 1.00 9.88 O ATOM 817 CB GLU A 51 60.426 -74.095 -3.872 1.00 16.56 C ATOM 818 CG GLU A 51 60.052 -72.701 -4.378 1.00 26.06 C ATOM 819 CD GLU A 51 61.226 -71.746 -4.191 1.00 29.86 C ATOM 820 OE1 GLU A 51 62.253 -72.191 -3.704 1.00 32.13 O ATOM 821 OE2 GLU A 51 61.083 -70.586 -4.539 1.00 33.44 O ATOM 822 H GLU A 51 58.373 -74.341 -2.252 1.00 0.00 H ATOM 823 HA GLU A 51 58.869 -74.942 -5.072 1.00 0.00 H ATOM 824 HB2 GLU A 51 60.683 -74.052 -2.824 1.00 0.00 H ATOM 825 HB3 GLU A 51 61.271 -74.458 -4.438 1.00 0.00 H ATOM 826 HG2 GLU A 51 59.808 -72.771 -5.428 1.00 0.00 H ATOM 827 HG3 GLU A 51 59.193 -72.325 -3.842 1.00 0.00 H ATOM 828 N ASP A 52 60.161 -77.084 -5.010 1.00 12.71 N ATOM 829 CA ASP A 52 60.614 -78.481 -5.021 1.00 16.56 C ATOM 830 C ASP A 52 61.891 -78.726 -4.197 1.00 15.83 C ATOM 831 O ASP A 52 62.153 -79.860 -3.797 1.00 17.21 O ATOM 832 CB ASP A 52 60.840 -78.930 -6.467 1.00 21.05 C ATOM 833 CG ASP A 52 59.506 -79.069 -7.190 1.00 25.12 C ATOM 834 OD1 ASP A 52 58.943 -80.149 -7.141 1.00 28.37 O ATOM 835 OD2 ASP A 52 59.070 -78.096 -7.783 1.00 25.82 O ATOM 836 H ASP A 52 60.175 -76.586 -5.846 1.00 0.00 H ATOM 837 HA ASP A 52 59.848 -79.096 -4.594 1.00 0.00 H ATOM 838 HB2 ASP A 52 61.451 -78.207 -6.981 1.00 0.00 H ATOM 839 HB3 ASP A 52 61.335 -79.881 -6.471 1.00 0.00 H ATOM 840 N GLY A 53 62.694 -77.692 -3.957 1.00 15.00 N ATOM 841 CA GLY A 53 63.947 -77.860 -3.195 1.00 11.77 C ATOM 842 C GLY A 53 63.780 -77.618 -1.686 1.00 11.10 C ATOM 843 O GLY A 53 64.761 -77.680 -0.944 1.00 11.25 O ATOM 844 H GLY A 53 62.457 -76.808 -4.306 1.00 0.00 H ATOM 845 HA2 GLY A 53 64.317 -78.866 -3.340 1.00 0.00 H ATOM 846 HA3 GLY A 53 64.674 -77.164 -3.585 1.00 0.00 H ATOM 847 N ARG A 54 62.563 -77.355 -1.231 1.00 8.53 N ATOM 848 CA ARG A 54 62.322 -77.120 0.211 1.00 9.05 C ATOM 849 C ARG A 54 61.534 -78.279 0.848 1.00 8.96 C ATOM 850 O ARG A 54 60.952 -79.103 0.143 1.00 11.60 O ATOM 851 CB ARG A 54 61.528 -75.828 0.379 1.00 7.97 C ATOM 852 CG ARG A 54 62.312 -74.597 -0.106 1.00 9.62 C ATOM 853 CD ARG A 54 63.653 -74.466 0.623 1.00 12.20 C ATOM 854 NE ARG A 54 64.167 -73.109 0.480 1.00 18.23 N ATOM 855 CZ ARG A 54 65.067 -72.619 1.327 1.00 22.08 C ATOM 856 NH1 ARG A 54 66.030 -73.380 1.772 1.00 23.38 N ATOM 857 NH2 ARG A 54 64.985 -71.375 1.714 1.00 25.50 N ATOM 858 H ARG A 54 61.806 -77.325 -1.860 1.00 0.00 H ATOM 859 HA ARG A 54 63.260 -77.035 0.734 1.00 0.00 H ATOM 860 HB2 ARG A 54 60.629 -75.910 -0.204 1.00 0.00 H ATOM 861 HB3 ARG A 54 61.270 -75.700 1.419 1.00 0.00 H ATOM 862 HG2 ARG A 54 62.457 -74.634 -1.176 1.00 0.00 H ATOM 863 HG3 ARG A 54 61.718 -73.719 0.101 1.00 0.00 H ATOM 864 HD2 ARG A 54 63.507 -74.682 1.670 1.00 0.00 H ATOM 865 HD3 ARG A 54 64.368 -75.161 0.208 1.00 0.00 H ATOM 866 HE ARG A 54 63.844 -72.547 -0.255 1.00 0.00 H ATOM 867 HH11 ARG A 54 66.092 -74.333 1.475 1.00 0.00 H ATOM 868 HH12 ARG A 54 66.706 -73.009 2.408 1.00 0.00 H ATOM 869 HH21 ARG A 54 64.248 -70.793 1.371 1.00 0.00 H ATOM 870 HH22 ARG A 54 65.660 -71.005 2.351 1.00 0.00 H ATOM 871 N THR A 55 61.517 -78.328 2.200 1.00 9.05 N ATOM 872 CA THR A 55 60.787 -79.383 2.934 1.00 9.03 C ATOM 873 C THR A 55 59.516 -78.845 3.590 1.00 8.15 C ATOM 874 O THR A 55 59.318 -77.638 3.715 1.00 5.91 O ATOM 875 CB THR A 55 61.625 -79.993 4.067 1.00 11.15 C ATOM 876 OG1 THR A 55 61.923 -78.996 5.035 1.00 11.95 O ATOM 877 CG2 THR A 55 62.927 -80.581 3.513 1.00 11.71 C ATOM 878 H THR A 55 61.994 -77.637 2.702 1.00 0.00 H ATOM 879 HA THR A 55 60.513 -80.167 2.256 1.00 0.00 H ATOM 880 HB THR A 55 61.052 -80.787 4.523 1.00 0.00 H ATOM 881 HG1 THR A 55 62.151 -78.188 4.569 1.00 0.00 H ATOM 882 HG21 THR A 55 62.735 -81.059 2.564 1.00 0.00 H ATOM 883 HG22 THR A 55 63.314 -81.313 4.212 1.00 0.00 H ATOM 884 HG23 THR A 55 63.652 -79.791 3.381 1.00 0.00 H ATOM 885 N LEU A 56 58.674 -79.782 4.034 1.00 6.91 N ATOM 886 CA LEU A 56 57.426 -79.421 4.718 1.00 8.29 C ATOM 887 C LEU A 56 57.713 -78.611 5.982 1.00 8.05 C ATOM 888 O LEU A 56 57.013 -77.638 6.264 1.00 10.17 O ATOM 889 CB LEU A 56 56.634 -80.675 5.120 1.00 6.60 C ATOM 890 CG LEU A 56 56.240 -81.500 3.890 1.00 7.73 C ATOM 891 CD1 LEU A 56 55.629 -82.822 4.361 1.00 9.85 C ATOM 892 CD2 LEU A 56 55.202 -80.744 3.047 1.00 8.64 C ATOM 893 H LEU A 56 58.900 -80.729 3.893 1.00 0.00 H ATOM 894 HA LEU A 56 56.817 -78.817 4.074 1.00 0.00 H ATOM 895 HB2 LEU A 56 57.246 -81.283 5.768 1.00 0.00 H ATOM 896 HB3 LEU A 56 55.742 -80.375 5.649 1.00 0.00 H ATOM 897 HG LEU A 56 57.122 -81.710 3.304 1.00 0.00 H ATOM 898 HD11 LEU A 56 55.237 -83.361 3.512 1.00 0.00 H ATOM 899 HD12 LEU A 56 54.830 -82.621 5.060 1.00 0.00 H ATOM 900 HD13 LEU A 56 56.389 -83.417 4.845 1.00 0.00 H ATOM 901 HD21 LEU A 56 54.726 -81.429 2.362 1.00 0.00 H ATOM 902 HD22 LEU A 56 55.683 -79.962 2.491 1.00 0.00 H ATOM 903 HD23 LEU A 56 54.455 -80.313 3.698 1.00 0.00 H ATOM 904 N SER A 57 58.722 -79.017 6.767 1.00 8.92 N ATOM 905 CA SER A 57 59.016 -78.295 8.005 1.00 9.00 C ATOM 906 C SER A 57 59.407 -76.843 7.740 1.00 9.44 C ATOM 907 O SER A 57 59.162 -75.967 8.569 1.00 10.91 O ATOM 908 CB SER A 57 60.112 -78.982 8.820 1.00 10.32 C ATOM 909 OG SER A 57 61.317 -78.988 8.064 1.00 13.59 O ATOM 910 H SER A 57 59.241 -79.808 6.540 1.00 0.00 H ATOM 911 HA SER A 57 58.113 -78.284 8.598 1.00 0.00 H ATOM 912 HB2 SER A 57 60.264 -78.415 9.721 1.00 0.00 H ATOM 913 HB3 SER A 57 59.804 -79.998 9.035 1.00 0.00 H ATOM 914 HG SER A 57 61.566 -79.901 7.908 1.00 0.00 H ATOM 915 N ASP A 58 60.015 -76.593 6.595 1.00 9.11 N ATOM 916 CA ASP A 58 60.431 -75.238 6.254 1.00 7.91 C ATOM 917 C ASP A 58 59.216 -74.318 6.159 1.00 9.12 C ATOM 918 O ASP A 58 59.315 -73.116 6.407 1.00 8.61 O ATOM 919 CB ASP A 58 61.178 -75.240 4.918 1.00 8.41 C ATOM 920 CG ASP A 58 62.499 -75.989 5.057 1.00 11.50 C ATOM 921 OD1 ASP A 58 63.034 -76.008 6.153 1.00 10.05 O ATOM 922 OD2 ASP A 58 62.956 -76.534 4.066 1.00 11.70 O ATOM 923 H ASP A 58 60.198 -77.332 5.971 1.00 0.00 H ATOM 924 HA ASP A 58 61.093 -74.869 7.023 1.00 0.00 H ATOM 925 HB2 ASP A 58 60.570 -75.716 4.164 1.00 0.00 H ATOM 926 HB3 ASP A 58 61.376 -74.224 4.613 1.00 0.00 H ATOM 927 N TYR A 59 58.066 -74.891 5.796 1.00 7.97 N ATOM 928 CA TYR A 59 56.827 -74.116 5.667 1.00 8.45 C ATOM 929 C TYR A 59 55.934 -74.272 6.897 1.00 10.98 C ATOM 930 O TYR A 59 54.758 -73.909 6.867 1.00 12.95 O ATOM 931 CB TYR A 59 56.042 -74.559 4.435 1.00 7.94 C ATOM 932 CG TYR A 59 56.778 -74.121 3.195 1.00 6.91 C ATOM 933 CD1 TYR A 59 56.775 -72.772 2.821 1.00 4.59 C ATOM 934 CD2 TYR A 59 57.459 -75.061 2.418 1.00 6.98 C ATOM 935 CE1 TYR A 59 57.454 -72.364 1.667 1.00 5.39 C ATOM 936 CE2 TYR A 59 58.136 -74.654 1.267 1.00 6.52 C ATOM 937 CZ TYR A 59 58.135 -73.306 0.889 1.00 6.76 C ATOM 938 OH TYR A 59 58.804 -72.906 -0.250 1.00 7.63 O ATOM 939 H TYR A 59 58.046 -75.856 5.621 1.00 0.00 H ATOM 940 HA TYR A 59 57.074 -73.068 5.575 1.00 0.00 H ATOM 941 HB2 TYR A 59 55.938 -75.635 4.434 1.00 0.00 H ATOM 942 HB3 TYR A 59 55.063 -74.102 4.452 1.00 0.00 H ATOM 943 HD1 TYR A 59 56.249 -72.046 3.423 1.00 0.00 H ATOM 944 HD2 TYR A 59 57.462 -76.101 2.707 1.00 0.00 H ATOM 945 HE1 TYR A 59 57.453 -71.324 1.378 1.00 0.00 H ATOM 946 HE2 TYR A 59 58.652 -75.379 0.669 1.00 0.00 H ATOM 947 HH TYR A 59 59.587 -73.454 -0.342 1.00 0.00 H ATOM 948 N ASN A 60 56.497 -74.807 7.983 1.00 12.38 N ATOM 949 CA ASN A 60 55.771 -75.010 9.232 1.00 13.94 C ATOM 950 C ASN A 60 54.440 -75.725 9.014 1.00 14.16 C ATOM 951 O ASN A 60 53.443 -75.403 9.662 1.00 14.26 O ATOM 952 CB ASN A 60 55.530 -73.675 9.939 1.00 19.23 C ATOM 953 CG ASN A 60 56.846 -73.122 10.473 1.00 22.65 C ATOM 954 OD1 ASN A 60 57.318 -73.550 11.526 1.00 25.45 O ATOM 955 ND2 ASN A 60 57.470 -72.189 9.807 1.00 24.09 N ATOM 956 H ASN A 60 57.433 -75.072 7.947 1.00 0.00 H ATOM 957 HA ASN A 60 56.383 -75.626 9.873 1.00 0.00 H ATOM 958 HB2 ASN A 60 55.102 -72.971 9.240 1.00 0.00 H ATOM 959 HB3 ASN A 60 54.845 -73.823 10.761 1.00 0.00 H ATOM 960 HD21 ASN A 60 57.091 -71.848 8.970 1.00 0.00 H ATOM 961 HD22 ASN A 60 58.316 -71.829 10.144 1.00 0.00 H ATOM 962 N ILE A 61 54.431 -76.714 8.125 1.00 11.08 N ATOM 963 CA ILE A 61 53.211 -77.480 7.872 1.00 11.78 C ATOM 964 C ILE A 61 53.084 -78.540 8.964 1.00 13.74 C ATOM 965 O ILE A 61 54.016 -79.308 9.201 1.00 14.60 O ATOM 966 CB ILE A 61 53.269 -78.091 6.465 1.00 11.80 C ATOM 967 CG1 ILE A 61 53.270 -76.953 5.439 1.00 11.56 C ATOM 968 CG2 ILE A 61 52.047 -78.979 6.230 1.00 13.29 C ATOM 969 CD1 ILE A 61 53.518 -77.497 4.029 1.00 11.42 C ATOM 970 H ILE A 61 55.260 -76.950 7.657 1.00 0.00 H ATOM 971 HA ILE A 61 52.359 -76.816 7.941 1.00 0.00 H ATOM 972 HB ILE A 61 54.172 -78.675 6.365 1.00 0.00 H ATOM 973 HG12 ILE A 61 52.314 -76.451 5.465 1.00 0.00 H ATOM 974 HG13 ILE A 61 54.049 -76.248 5.690 1.00 0.00 H ATOM 975 HG21 ILE A 61 51.154 -78.388 6.343 1.00 0.00 H ATOM 976 HG22 ILE A 61 52.041 -79.787 6.946 1.00 0.00 H ATOM 977 HG23 ILE A 61 52.085 -79.386 5.230 1.00 0.00 H ATOM 978 HD11 ILE A 61 54.554 -77.784 3.930 1.00 0.00 H ATOM 979 HD12 ILE A 61 53.287 -76.731 3.303 1.00 0.00 H ATOM 980 HD13 ILE A 61 52.888 -78.357 3.855 1.00 0.00 H ATOM 981 N GLN A 62 51.941 -78.548 9.667 1.00 13.97 N ATOM 982 CA GLN A 62 51.708 -79.478 10.781 1.00 15.52 C ATOM 983 C GLN A 62 50.686 -80.560 10.425 1.00 13.94 C ATOM 984 O GLN A 62 50.033 -80.509 9.383 1.00 12.15 O ATOM 985 CB GLN A 62 51.204 -78.675 11.980 1.00 19.53 C ATOM 986 CG GLN A 62 52.294 -77.709 12.449 1.00 26.38 C ATOM 987 CD GLN A 62 53.472 -78.487 13.026 1.00 30.61 C ATOM 988 OE1 GLN A 62 54.592 -78.380 12.527 1.00 33.23 O ATOM 989 NE2 GLN A 62 53.285 -79.269 14.055 1.00 32.71 N ATOM 990 H GLN A 62 51.250 -77.890 9.451 1.00 0.00 H ATOM 991 HA GLN A 62 52.642 -79.956 11.037 1.00 0.00 H ATOM 992 HB2 GLN A 62 50.323 -78.115 11.700 1.00 0.00 H ATOM 993 HB3 GLN A 62 50.954 -79.353 12.782 1.00 0.00 H ATOM 994 HG2 GLN A 62 52.628 -77.118 11.610 1.00 0.00 H ATOM 995 HG3 GLN A 62 51.891 -77.058 13.211 1.00 0.00 H ATOM 996 HE21 GLN A 62 52.392 -79.353 14.450 1.00 0.00 H ATOM 997 HE22 GLN A 62 54.037 -79.772 14.431 1.00 0.00 H ATOM 998 N LYS A 63 50.589 -81.553 11.309 1.00 11.73 N ATOM 999 CA LYS A 63 49.670 -82.662 11.065 1.00 11.97 C ATOM 1000 C LYS A 63 48.258 -82.167 10.745 1.00 10.41 C ATOM 1001 O LYS A 63 47.780 -81.185 11.312 1.00 9.59 O ATOM 1002 CB LYS A 63 49.596 -83.635 12.246 1.00 13.73 C ATOM 1003 CG LYS A 63 49.127 -82.889 13.496 1.00 16.98 C ATOM 1004 CD LYS A 63 49.291 -83.794 14.720 1.00 20.19 C ATOM 1005 CE LYS A 63 48.601 -83.155 15.926 1.00 23.42 C ATOM 1006 NZ LYS A 63 48.987 -83.888 17.166 1.00 25.97 N ATOM 1007 H LYS A 63 51.167 -81.552 12.098 1.00 0.00 H ATOM 1008 HA LYS A 63 50.040 -83.220 10.215 1.00 0.00 H ATOM 1009 HB2 LYS A 63 48.896 -84.425 12.015 1.00 0.00 H ATOM 1010 HB3 LYS A 63 50.571 -84.059 12.432 1.00 0.00 H ATOM 1011 HG2 LYS A 63 49.720 -81.995 13.626 1.00 0.00 H ATOM 1012 HG3 LYS A 63 48.087 -82.619 13.387 1.00 0.00 H ATOM 1013 HD2 LYS A 63 48.844 -84.756 14.517 1.00 0.00 H ATOM 1014 HD3 LYS A 63 50.341 -83.923 14.935 1.00 0.00 H ATOM 1015 HE2 LYS A 63 48.906 -82.122 16.010 1.00 0.00 H ATOM 1016 HE3 LYS A 63 47.530 -83.204 15.797 1.00 0.00 H ATOM 1017 HZ1 LYS A 63 49.650 -83.310 17.720 1.00 0.00 H ATOM 1018 HZ2 LYS A 63 49.443 -84.788 16.908 1.00 0.00 H ATOM 1019 HZ3 LYS A 63 48.139 -84.079 17.735 1.00 0.00 H ATOM 1020 N GLU A 64 47.616 -82.862 9.808 1.00 10.04 N ATOM 1021 CA GLU A 64 46.264 -82.529 9.353 1.00 10.94 C ATOM 1022 C GLU A 64 46.200 -81.202 8.609 1.00 9.74 C ATOM 1023 O GLU A 64 45.125 -80.617 8.477 1.00 9.42 O ATOM 1024 CB GLU A 64 45.211 -82.507 10.463 1.00 18.31 C ATOM 1025 CG GLU A 64 45.060 -83.909 11.054 1.00 24.16 C ATOM 1026 CD GLU A 64 43.846 -83.947 11.977 1.00 29.00 C ATOM 1027 OE1 GLU A 64 43.290 -82.892 12.235 1.00 31.72 O ATOM 1028 OE2 GLU A 64 43.492 -85.029 12.415 1.00 32.61 O ATOM 1029 H GLU A 64 48.074 -83.624 9.394 1.00 0.00 H ATOM 1030 HA GLU A 64 45.961 -83.255 8.614 1.00 0.00 H ATOM 1031 HB2 GLU A 64 45.518 -81.815 11.233 1.00 0.00 H ATOM 1032 HB3 GLU A 64 44.261 -82.187 10.062 1.00 0.00 H ATOM 1033 HG2 GLU A 64 44.922 -84.610 10.245 1.00 0.00 H ATOM 1034 HG3 GLU A 64 45.938 -84.166 11.628 1.00 0.00 H ATOM 1035 N SER A 65 47.319 -80.760 8.056 1.00 6.85 N ATOM 1036 CA SER A 65 47.340 -79.548 7.252 1.00 6.90 C ATOM 1037 C SER A 65 46.768 -79.883 5.881 1.00 4.72 C ATOM 1038 O SER A 65 46.926 -81.004 5.395 1.00 3.91 O ATOM 1039 CB SER A 65 48.769 -79.033 7.118 1.00 7.28 C ATOM 1040 OG SER A 65 49.195 -78.487 8.359 1.00 10.56 O ATOM 1041 H SER A 65 48.138 -81.284 8.174 1.00 0.00 H ATOM 1042 HA SER A 65 46.723 -78.784 7.705 1.00 0.00 H ATOM 1043 HB2 SER A 65 49.418 -79.853 6.856 1.00 0.00 H ATOM 1044 HB3 SER A 65 48.809 -78.284 6.339 1.00 0.00 H ATOM 1045 HG SER A 65 49.034 -79.142 9.042 1.00 0.00 H ATOM 1046 N THR A 66 46.109 -78.905 5.246 1.00 4.48 N ATOM 1047 CA THR A 66 45.524 -79.104 3.919 1.00 3.80 C ATOM 1048 C THR A 66 46.304 -78.292 2.886 1.00 4.60 C ATOM 1049 O THR A 66 46.463 -77.078 3.012 1.00 5.33 O ATOM 1050 CB THR A 66 44.055 -78.664 3.907 1.00 2.85 C ATOM 1051 OG1 THR A 66 43.326 -79.433 4.853 1.00 2.15 O ATOM 1052 CG2 THR A 66 43.463 -78.877 2.510 1.00 3.40 C ATOM 1053 H THR A 66 46.020 -78.031 5.674 1.00 0.00 H ATOM 1054 HA THR A 66 45.579 -80.152 3.645 1.00 0.00 H ATOM 1055 HB THR A 66 43.991 -77.617 4.163 1.00 0.00 H ATOM 1056 HG1 THR A 66 43.534 -79.101 5.729 1.00 0.00 H ATOM 1057 HG21 THR A 66 43.877 -78.149 1.829 1.00 0.00 H ATOM 1058 HG22 THR A 66 42.388 -78.761 2.551 1.00 0.00 H ATOM 1059 HG23 THR A 66 43.703 -79.872 2.164 1.00 0.00 H ATOM 1060 N LEU A 67 46.750 -78.987 1.845 1.00 4.17 N ATOM 1061 CA LEU A 67 47.479 -78.378 0.737 1.00 3.85 C ATOM 1062 C LEU A 67 46.524 -78.284 -0.447 1.00 3.80 C ATOM 1063 O LEU A 67 45.552 -79.028 -0.536 1.00 5.54 O ATOM 1064 CB LEU A 67 48.685 -79.269 0.370 1.00 7.18 C ATOM 1065 CG LEU A 67 49.943 -78.819 1.115 1.00 9.67 C ATOM 1066 CD1 LEU A 67 49.712 -78.872 2.627 1.00 8.12 C ATOM 1067 CD2 LEU A 67 51.111 -79.737 0.741 1.00 11.66 C ATOM 1068 H LEU A 67 46.553 -79.944 1.794 1.00 0.00 H ATOM 1069 HA LEU A 67 47.808 -77.385 1.010 1.00 0.00 H ATOM 1070 HB2 LEU A 67 48.463 -80.287 0.646 1.00 0.00 H ATOM 1071 HB3 LEU A 67 48.870 -79.221 -0.695 1.00 0.00 H ATOM 1072 HG LEU A 67 50.177 -77.818 0.820 1.00 0.00 H ATOM 1073 HD11 LEU A 67 49.440 -79.876 2.915 1.00 0.00 H ATOM 1074 HD12 LEU A 67 48.919 -78.192 2.897 1.00 0.00 H ATOM 1075 HD13 LEU A 67 50.620 -78.585 3.138 1.00 0.00 H ATOM 1076 HD21 LEU A 67 51.910 -79.617 1.459 1.00 0.00 H ATOM 1077 HD22 LEU A 67 51.471 -79.475 -0.243 1.00 0.00 H ATOM 1078 HD23 LEU A 67 50.779 -80.764 0.739 1.00 0.00 H ATOM 1079 N HIS A 68 46.817 -77.359 -1.362 1.00 2.94 N ATOM 1080 CA HIS A 68 45.995 -77.172 -2.558 1.00 4.17 C ATOM 1081 C HIS A 68 46.817 -77.531 -3.791 1.00 5.32 C ATOM 1082 O HIS A 68 47.964 -77.104 -3.930 1.00 7.70 O ATOM 1083 CB HIS A 68 45.522 -75.719 -2.654 1.00 5.57 C ATOM 1084 CG HIS A 68 44.525 -75.442 -1.563 1.00 9.95 C ATOM 1085 ND1 HIS A 68 44.908 -74.975 -0.316 1.00 13.74 N ATOM 1086 CD2 HIS A 68 43.159 -75.564 -1.515 1.00 12.79 C ATOM 1087 CE1 HIS A 68 43.793 -74.834 0.423 1.00 14.75 C ATOM 1088 NE2 HIS A 68 42.698 -75.179 -0.259 1.00 16.30 N ATOM 1089 H HIS A 68 47.606 -76.792 -1.239 1.00 0.00 H ATOM 1090 HA HIS A 68 45.134 -77.826 -2.511 1.00 0.00 H ATOM 1091 HB2 HIS A 68 46.370 -75.058 -2.541 1.00 0.00 H ATOM 1092 HB3 HIS A 68 45.064 -75.551 -3.617 1.00 0.00 H ATOM 1093 HD1 HIS A 68 45.824 -74.783 -0.025 1.00 0.00 H ATOM 1094 HD2 HIS A 68 42.536 -75.907 -2.327 1.00 0.00 H ATOM 1095 HE1 HIS A 68 43.785 -74.484 1.445 1.00 0.00 H ATOM 1096 N LEU A 69 46.225 -78.326 -4.683 1.00 5.29 N ATOM 1097 CA LEU A 69 46.897 -78.756 -5.909 1.00 3.97 C ATOM 1098 C LEU A 69 46.277 -78.043 -7.105 1.00 5.07 C ATOM 1099 O LEU A 69 45.057 -78.029 -7.272 1.00 4.34 O ATOM 1100 CB LEU A 69 46.730 -80.276 -6.105 1.00 6.08 C ATOM 1101 CG LEU A 69 47.422 -80.778 -7.384 1.00 7.37 C ATOM 1102 CD1 LEU A 69 48.939 -80.805 -7.193 1.00 6.87 C ATOM 1103 CD2 LEU A 69 46.935 -82.197 -7.692 1.00 9.96 C ATOM 1104 H LEU A 69 45.314 -78.637 -4.510 1.00 0.00 H ATOM 1105 HA LEU A 69 47.946 -78.509 -5.860 1.00 0.00 H ATOM 1106 HB2 LEU A 69 47.148 -80.786 -5.253 1.00 0.00 H ATOM 1107 HB3 LEU A 69 45.676 -80.505 -6.164 1.00 0.00 H ATOM 1108 HG LEU A 69 47.178 -80.135 -8.209 1.00 0.00 H ATOM 1109 HD11 LEU A 69 49.179 -81.277 -6.253 1.00 0.00 H ATOM 1110 HD12 LEU A 69 49.326 -79.798 -7.204 1.00 0.00 H ATOM 1111 HD13 LEU A 69 49.385 -81.366 -7.995 1.00 0.00 H ATOM 1112 HD21 LEU A 69 47.031 -82.811 -6.808 1.00 0.00 H ATOM 1113 HD22 LEU A 69 47.533 -82.617 -8.487 1.00 0.00 H ATOM 1114 HD23 LEU A 69 45.900 -82.165 -7.998 1.00 0.00 H ATOM 1115 N VAL A 70 47.138 -77.475 -7.955 1.00 4.29 N ATOM 1116 CA VAL A 70 46.730 -76.777 -9.171 1.00 6.26 C ATOM 1117 C VAL A 70 47.391 -77.487 -10.346 1.00 9.22 C ATOM 1118 O VAL A 70 48.579 -77.799 -10.316 1.00 9.36 O ATOM 1119 CB VAL A 70 47.184 -75.319 -9.071 1.00 8.69 C ATOM 1120 CG1 VAL A 70 47.388 -74.693 -10.457 1.00 9.76 C ATOM 1121 CG2 VAL A 70 46.155 -74.500 -8.303 1.00 8.54 C ATOM 1122 H VAL A 70 48.091 -77.538 -7.772 1.00 0.00 H ATOM 1123 HA VAL A 70 45.656 -76.838 -9.285 1.00 0.00 H ATOM 1124 HB VAL A 70 48.092 -75.309 -8.513 1.00 0.00 H ATOM 1125 HG11 VAL A 70 47.501 -73.623 -10.357 1.00 0.00 H ATOM 1126 HG12 VAL A 70 46.528 -74.907 -11.076 1.00 0.00 H ATOM 1127 HG13 VAL A 70 48.272 -75.107 -10.916 1.00 0.00 H ATOM 1128 HG21 VAL A 70 46.609 -73.568 -7.997 1.00 0.00 H ATOM 1129 HG22 VAL A 70 45.841 -75.051 -7.430 1.00 0.00 H ATOM 1130 HG23 VAL A 70 45.306 -74.300 -8.935 1.00 0.00 H ATOM 1131 N LEU A 71 46.596 -77.757 -11.363 1.00 12.71 N ATOM 1132 CA LEU A 71 47.074 -78.462 -12.556 1.00 16.06 C ATOM 1133 C LEU A 71 47.315 -77.496 -13.711 1.00 18.09 C ATOM 1134 O LEU A 71 46.449 -76.690 -14.051 1.00 19.26 O ATOM 1135 CB LEU A 71 46.036 -79.500 -12.988 1.00 17.10 C ATOM 1136 CG LEU A 71 45.716 -80.438 -11.819 1.00 19.37 C ATOM 1137 CD1 LEU A 71 44.676 -81.468 -12.272 1.00 17.51 C ATOM 1138 CD2 LEU A 71 46.990 -81.161 -11.353 1.00 19.57 C ATOM 1139 H LEU A 71 45.661 -77.487 -11.303 1.00 0.00 H ATOM 1140 HA LEU A 71 48.000 -78.969 -12.333 1.00 0.00 H ATOM 1141 HB2 LEU A 71 45.136 -78.996 -13.303 1.00 0.00 H ATOM 1142 HB3 LEU A 71 46.430 -80.078 -13.811 1.00 0.00 H ATOM 1143 HG LEU A 71 45.311 -79.860 -11.000 1.00 0.00 H ATOM 1144 HD11 LEU A 71 44.489 -82.168 -11.471 1.00 0.00 H ATOM 1145 HD12 LEU A 71 45.048 -81.999 -13.135 1.00 0.00 H ATOM 1146 HD13 LEU A 71 43.757 -80.961 -12.529 1.00 0.00 H ATOM 1147 HD21 LEU A 71 46.723 -82.069 -10.835 1.00 0.00 H ATOM 1148 HD22 LEU A 71 47.542 -80.521 -10.681 1.00 0.00 H ATOM 1149 HD23 LEU A 71 47.606 -81.404 -12.208 1.00 0.00 H ATOM 1150 N ARG A 72 48.495 -77.598 -14.325 1.00 21.47 N ATOM 1151 CA ARG A 72 48.845 -76.747 -15.464 1.00 25.83 C ATOM 1152 C ARG A 72 48.927 -77.601 -16.731 1.00 27.74 C ATOM 1153 O ARG A 72 49.707 -78.551 -16.793 1.00 30.65 O ATOM 1154 CB ARG A 72 50.193 -76.070 -15.212 1.00 28.49 C ATOM 1155 CG ARG A 72 50.547 -75.178 -16.404 1.00 31.79 C ATOM 1156 CD ARG A 72 51.843 -74.430 -16.108 1.00 34.05 C ATOM 1157 NE ARG A 72 52.193 -73.564 -17.228 1.00 35.08 N ATOM 1158 CZ ARG A 72 53.325 -72.870 -17.231 1.00 34.67 C ATOM 1159 NH1 ARG A 72 53.540 -71.969 -16.311 1.00 34.97 N ATOM 1160 NH2 ARG A 72 54.221 -73.086 -18.155 1.00 35.02 N ATOM 1161 H ARG A 72 49.137 -78.270 -14.017 1.00 0.00 H ATOM 1162 HA ARG A 72 48.092 -75.983 -15.594 1.00 0.00 H ATOM 1163 HB2 ARG A 72 50.132 -75.468 -14.316 1.00 0.00 H ATOM 1164 HB3 ARG A 72 50.957 -76.822 -15.089 1.00 0.00 H ATOM 1165 HG2 ARG A 72 50.677 -75.785 -17.287 1.00 0.00 H ATOM 1166 HG3 ARG A 72 49.753 -74.465 -16.569 1.00 0.00 H ATOM 1167 HD2 ARG A 72 51.713 -73.831 -15.220 1.00 0.00 H ATOM 1168 HD3 ARG A 72 52.636 -75.145 -15.943 1.00 0.00 H ATOM 1169 HE ARG A 72 51.581 -73.493 -17.991 1.00 0.00 H ATOM 1170 HH11 ARG A 72 52.852 -71.802 -15.605 1.00 0.00 H ATOM 1171 HH12 ARG A 72 54.393 -71.448 -16.312 1.00 0.00 H ATOM 1172 HH21 ARG A 72 54.055 -73.776 -18.860 1.00 0.00 H ATOM 1173 HH22 ARG A 72 55.073 -72.563 -18.157 1.00 0.00 H ATOM 1174 N LEU A 73 48.118 -77.265 -17.739 0.45 28.93 N ATOM 1175 CA LEU A 73 48.111 -78.022 -18.997 0.45 30.76 C ATOM 1176 C LEU A 73 48.834 -77.249 -20.098 0.45 32.18 C ATOM 1177 O LEU A 73 48.427 -76.146 -20.461 0.45 32.31 O ATOM 1178 CB LEU A 73 46.666 -78.274 -19.441 0.45 30.53 C ATOM 1179 CG LEU A 73 45.881 -78.974 -18.325 0.45 30.16 C ATOM 1180 CD1 LEU A 73 44.443 -79.211 -18.799 0.45 29.57 C ATOM 1181 CD2 LEU A 73 46.537 -80.321 -17.982 0.45 29.11 C ATOM 1182 H LEU A 73 47.513 -76.502 -17.635 1.00 0.00 H ATOM 1183 HA LEU A 73 48.605 -78.973 -18.857 1.00 0.00 H ATOM 1184 HB2 LEU A 73 46.195 -77.330 -19.671 1.00 0.00 H ATOM 1185 HB3 LEU A 73 46.666 -78.897 -20.322 1.00 0.00 H ATOM 1186 HG LEU A 73 45.868 -78.343 -17.448 1.00 0.00 H ATOM 1187 HD11 LEU A 73 43.886 -79.714 -18.022 1.00 0.00 H ATOM 1188 HD12 LEU A 73 44.453 -79.823 -19.689 1.00 0.00 H ATOM 1189 HD13 LEU A 73 43.975 -78.262 -19.020 1.00 0.00 H ATOM 1190 HD21 LEU A 73 47.363 -80.156 -17.307 1.00 0.00 H ATOM 1191 HD22 LEU A 73 46.898 -80.792 -18.885 1.00 0.00 H ATOM 1192 HD23 LEU A 73 45.813 -80.968 -17.506 1.00 0.00 H ATOM 1193 N ARG A 74 49.897 -77.839 -20.639 0.45 33.82 N ATOM 1194 CA ARG A 74 50.647 -77.191 -21.710 0.45 35.33 C ATOM 1195 C ARG A 74 49.751 -76.949 -22.916 0.45 36.22 C ATOM 1196 O ARG A 74 49.808 -75.896 -23.551 0.45 36.70 O ATOM 1197 CB ARG A 74 51.842 -78.054 -22.120 0.45 36.91 C ATOM 1198 CG ARG A 74 52.610 -77.354 -23.243 0.45 38.62 C ATOM 1199 CD ARG A 74 53.935 -78.077 -23.488 0.45 39.75 C ATOM 1200 NE ARG A 74 53.690 -79.444 -23.933 0.45 41.13 N ATOM 1201 CZ ARG A 74 54.635 -80.374 -23.839 0.45 41.91 C ATOM 1202 NH1 ARG A 74 55.674 -80.331 -24.628 0.45 42.75 N ATOM 1203 NH2 ARG A 74 54.526 -81.328 -22.956 0.45 41.93 N ATOM 1204 H ARG A 74 50.173 -78.725 -20.322 1.00 0.00 H ATOM 1205 HA ARG A 74 51.008 -76.245 -21.355 1.00 0.00 H ATOM 1206 HB2 ARG A 74 52.493 -78.193 -21.269 1.00 0.00 H ATOM 1207 HB3 ARG A 74 51.492 -79.014 -22.469 1.00 0.00 H ATOM 1208 HG2 ARG A 74 52.018 -77.369 -24.147 1.00 0.00 H ATOM 1209 HG3 ARG A 74 52.808 -76.331 -22.959 1.00 0.00 H ATOM 1210 HD2 ARG A 74 54.493 -77.552 -24.248 1.00 0.00 H ATOM 1211 HD3 ARG A 74 54.507 -78.093 -22.572 1.00 0.00 H ATOM 1212 HE ARG A 74 52.816 -79.681 -24.307 1.00 0.00 H ATOM 1213 HH11 ARG A 74 55.759 -79.598 -25.303 1.00 0.00 H ATOM 1214 HH12 ARG A 74 56.385 -81.030 -24.556 1.00 0.00 H ATOM 1215 HH21 ARG A 74 53.730 -81.361 -22.351 1.00 0.00 H ATOM 1216 HH22 ARG A 74 55.238 -82.026 -22.883 1.00 0.00 H ATOM 1217 N GLY A 75 48.922 -77.935 -23.217 0.25 36.31 N ATOM 1218 CA GLY A 75 48.000 -77.840 -24.342 0.25 36.07 C ATOM 1219 C GLY A 75 46.999 -76.713 -24.124 0.25 36.16 C ATOM 1220 O GLY A 75 46.655 -75.983 -25.053 0.25 36.26 O ATOM 1221 H GLY A 75 48.928 -78.742 -22.664 1.00 0.00 H ATOM 1222 HA2 GLY A 75 48.560 -77.652 -25.248 1.00 0.00 H ATOM 1223 HA3 GLY A 75 47.464 -78.772 -24.442 1.00 0.00 H ATOM 1224 N GLY A 76 46.532 -76.583 -22.885 0.25 36.05 N ATOM 1225 CA GLY A 76 45.565 -75.546 -22.541 0.25 36.19 C ATOM 1226 C GLY A 76 44.145 -76.001 -22.860 0.25 36.20 C ATOM 1227 O GLY A 76 43.370 -75.178 -23.320 1.00 0.00 O ATOM 1228 OXT GLY A 76 43.854 -77.164 -22.639 1.00 0.00 O ATOM 1229 H GLY A 76 46.844 -77.198 -22.188 1.00 0.00 H ATOM 1230 HA2 GLY A 76 45.640 -75.328 -21.486 1.00 0.00 H ATOM 1231 HA3 GLY A 76 45.784 -74.652 -23.105 1.00 0.00 H TER 1232 GLY A 76 ENDMDL MASTER 123 0 0 3 5 0 0 612310 10 0 6 END python-csb-1.2.3+dfsg.orig/csb/test/data/ISL5.1.isl0000666000000000000000000121274312266476572020241 0ustar rootrootLIBRARY ISITES 5.1 REMARK Renamed : Tue Jan 1 10:07:15 EST 2008 REMARK aka library14.10 REMARK This Isites library was derived from the clusters in a previous library: covar/library14.0.isl REMARK File format last updated Tue May 15 12:28:51 EDT 2007 REMARK Four cycle of supervised learning were run. Profile only. REMARK Pseudocount for this library is 0.2. REMARK Training set was data/valtrain_10apr07.drct REMARK Sun Apr 15 02:46:44 EDT 2007 REMARK ====================================== REMARK The following are the centroids of 9 K-means clusters of single position amino acid REMARK probability distributions. Amino acids are in alphametical order by one-letter code. REMARK ACDEFGHIKLMNPQRSTVWY CENTROID 0 0.04,0.00,0.01,0.05,0.01,0.01,0.01,0.01,0.26,0.03,0.01,0.01,0.01,0.15,0.29,0.02,0.02,0.02,0.00,0.01 CENTROID 1 0.14,0.00,0.01,0.03,0.01,0.02,0.00,0.03,0.04,0.03,0.01,0.03,0.01,0.02,0.02,0.25,0.28,0.07,0.00,0.01 CENTROID 2 0.06,0.06,0.03,0.10,0.00,0.04,0.03,0.02,0.05,0.06,0.06,0.02,0.06,0.10,0.05,0.06,0.07,0.05,0.08,0.00 CENTROID 3 0.16,0.36,0.01,0.01,0.01,0.06,0.01,0.02,0.01,0.03,0.01,0.02,0.02,0.01,0.02,0.09,0.07,0.06,0.00,0.01 CENTROID 4 0.03,0.01,0.02,0.02,0.08,0.03,0.03,0.01,0.02,0.03,0.01,0.02,0.01,0.02,0.03,0.03,0.02,0.02,0.46,0.10 CENTROID 5 0.18,0.00,0.02,0.02,0.00,0.34,0.01,0.01,0.03,0.01,0.00,0.01,0.24,0.01,0.02,0.05,0.02,0.01,0.00,0.00 CENTROID 6 0.05,0.00,0.21,0.21,0.01,0.06,0.02,0.01,0.07,0.02,0.00,0.14,0.02,0.05,0.03,0.06,0.03,0.01,0.00,0.01 CENTROID 7 0.05,0.01,0.01,0.01,0.11,0.01,0.00,0.16,0.01,0.24,0.06,0.01,0.01,0.01,0.01,0.01,0.02,0.17,0.01,0.08 CENTROID 8 0.04,0.00,0.01,0.02,0.05,0.02,0.43,0.01,0.03,0.03,0.01,0.04,0.01,0.04,0.04,0.04,0.03,0.02,0.00,0.11 REMARK ====================================== REMARK ========================== How to read this I-sites library file ============================ REMARK The following describes each keyword and how it should be interpretted. REMARK REMARK (optional) REMARK Remarks,comments. Not to se used as keywords. REMARK CLUSTER clusterID motiflength profilelength overhang REMARK ClusterID is a unique identifier for this cluster. int(clusterID/1000) is the motiflength. REMARK motiflength is an integer defining the number of residues in the paradigm segment. REMARK This is also the dimension of the covariance tensor, if present. REMARK profilelength is an integer defining the number of residues in the profile REMARK The CLUSTER keyword signals the strt of a new cluster record, containing all of the REMARK keyworded entries below. REMARK FROM islfile (optional) REMARK islfile is the filename of the most recent trained version of this cluster. REMARK CREATEDBY program (optional) REMARK the name of the program that created this cluster file. REMARK MDACUT mdacut REMARK The maximum deviation in backbone angles between the paradigm and all members of the cluster. REMARK DMECUT dmecut REMARK The maximum allowed distance matrix error for a member of this cluster. REMARK PSEUDOCOUNT count (optional) REMARK Number of pseudocounts fto use in calculating scores for this cluster. (Generally the same for the whole library) REMARK LINEARFIT b0 b1 b2 b3 REMARK Paramaters of the arctan fit mapping the I_score to confidence. This fit is called the confidence curve. REMARK COVARWEIGHT w REMARK I_score = w*C_score + (1-w)*P_score. w is determined by the program optww.C REMARK PARADIGM code chain start REMARK A segment of length motiflength from the PDB. code is the 4-lettrer PDB code. chain is the character in column 22 REMARK of that file. start is the residue label for the first position in the segment. The paradigm is the REMARK most centered example of the cluster structure, not necessarilly the highest-scoring sequence. REMARK ANGLES REMARK This keyword is followed by 'motiflength' lines containing : i phi psi omega REMARK where i is the offset from the start position of the segment, and phi, psi and omega REMARK are the paradigm backbone angles for this position. REMARK PROFILE REMARK This keyword is followed by 'profilelength' lines containing : i P(1..20) REMARK where i is the offset from the start of the profile minus overhang REMARK In other words, if the ANGLES start at position x and 'overhang' = 2, then REMARK PROFILE starts at x - 2. REMARK P(1..20) are 20 probabilities, one for each of the 20 amino acids in REMARK alphabetical order by one-letter code. REMARK COVARTENSOR (optional) REMARK This keyword is followed by motiflength-choose-2 correlation matrices. REMARK motif-choose-2 = motiflength*(motiflength-1)/2 REMARK Each entry starts with the motif position pair (i, j). Motif positions are numbered from 1 to motiflength. REMARK i < j. i corresponds to the row in the correlation matrix, j corresponds to the column. REMARK The motif position pair is followed by a Ncen*Ncen matrix of correlations. Each number REMARK represented the correlation between the presence of centroid K at position i with centroid L at position j, REMARK where K is the row and L is the column in the matrix. A positive number indicates that the REMARK presence of K and L is correlated, a negative number indicates they are anti-correlated, and a zero indicates that REMARK eith K is absent at position i or L is absent at position j. REMARK This 4D tensor is used to calculate C-score. REMARK If this keyword is not present, then C_score is zero. REMARK CENTROID REMARK Not part of a CLUSTER. 9 lines numbered from 0 to 8. Each line contains 20 amino acid probabilities in REMARK alphabetical order of the one-letter codes. Each centroid is used to assign a class (0..8) to a REMARK query position. REMARK END (optional) REMARK ====== start of clusters ======= CLUSTER 10034 10 14 2 FROM 10034.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 76.00 DMECUT 1.54 PSEUDOCOUNT 0.2000 LINEARFIT -28.70850 0.11797 0.44980 1.00039 COVARWEIGHT 0.00000 PARADIGM 1psd A 249 ANGLES 0 -53.39 -49.64 -179.22 1 -59.29 -39.66 179.36 2 -63.39 -43.29 -179.94 3 -59.86 -42.99 179.93 4 -64.84 -47.05 179.79 5 -66.77 -27.30 179.79 6 -87.20 -0.32 179.53 7 69.44 1.28 178.96 8 -58.66 -29.60 177.80 9 -119.13 140.55 -178.61 PROFILE 0 0.0702 0.0062 0.1245 0.1389 0.0070 0.0205 0.0112 0.0043 0.0967 0.0258 0.0108 0.0523 0.0610 0.0856 0.0759 0.1002 0.0444 0.0159 0.0228 0.0257 1 0.0957 0.0037 0.0349 0.0277 0.0379 0.0271 0.0881 0.1474 0.0126 0.1598 0.0476 0.0077 0.0165 0.0428 0.0373 0.0152 0.0553 0.0640 0.0237 0.0548 2 0.1096 0.0351 0.0000 0.0000 0.0504 0.0174 0.0000 0.1393 0.0000 0.3388 0.0383 0.0039 0.0000 0.0000 0.0316 0.0044 0.0266 0.1710 0.0098 0.0238 3 0.0815 0.0022 0.0816 0.0848 0.0131 0.0226 0.0079 0.0506 0.1288 0.0948 0.0158 0.0864 0.0065 0.0621 0.0777 0.0605 0.0354 0.0386 0.0109 0.0384 4 0.0938 0.0000 0.0402 0.1145 0.0250 0.0300 0.0174 0.0195 0.1460 0.0490 0.0228 0.0510 0.0009 0.0931 0.1110 0.0433 0.0481 0.0325 0.0263 0.0357 5 0.1193 0.0128 0.0365 0.0065 0.0430 0.0458 0.0000 0.0009 0.0078 0.5193 0.1237 0.0029 0.0000 0.0191 0.0255 0.0151 0.0029 0.0098 0.0000 0.0091 6 0.0616 0.0044 0.0037 0.1497 0.0457 0.0020 0.0104 0.1201 0.0346 0.1138 0.0488 0.0043 0.0000 0.0347 0.0317 0.0075 0.0318 0.2015 0.0041 0.0896 7 0.1044 0.0037 0.1005 0.2037 0.0011 0.0081 0.0304 0.0088 0.1590 0.0310 0.0044 0.0631 0.0000 0.0730 0.1080 0.0568 0.0168 0.0273 0.0000 0.0000 8 0.0842 0.0022 0.0294 0.1399 0.0037 0.0107 0.0563 0.0175 0.1327 0.0641 0.0402 0.0966 0.0002 0.0691 0.0803 0.0956 0.0245 0.0094 0.0226 0.0209 9 0.0072 0.0009 0.0656 0.0273 0.0000 0.7372 0.0128 0.0000 0.0305 0.0007 0.0000 0.0808 0.0007 0.0094 0.0155 0.0089 0.0015 0.0007 0.0000 0.0004 10 0.0227 0.0009 0.0278 0.1366 0.0501 0.0043 0.0088 0.0580 0.1342 0.2548 0.0281 0.0067 0.0000 0.0425 0.0555 0.0135 0.0304 0.0456 0.0146 0.0649 11 0.0285 0.0022 0.0000 0.0037 0.0518 0.0000 0.0121 0.3312 0.0227 0.3636 0.0222 0.0000 0.0013 0.0000 0.0000 0.0143 0.0015 0.1299 0.0010 0.0140 12 0.0423 0.0056 0.1157 0.1468 0.0122 0.0241 0.0120 0.0352 0.0796 0.0337 0.0015 0.0350 0.0717 0.0759 0.0608 0.0934 0.0778 0.0621 0.0033 0.0113 13 0.1063 0.0011 0.0566 0.0736 0.0080 0.0994 0.0391 0.0528 0.0632 0.0501 0.0224 0.0367 0.0927 0.0429 0.1202 0.0407 0.0135 0.0533 0.0006 0.0269 CLUSTER 10040 10 14 2 FROM 10040.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 91.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -26.97812 0.10846 0.43217 1.00085 COVARWEIGHT 0.00000 PARADIGM 1lxa _ 12 ANGLES 0 -65.08 160.36 178.51 1 -124.90 106.20 178.32 2 -102.26 130.67 -179.86 3 -85.66 152.21 -179.25 4 -67.20 125.21 -178.13 5 116.55 -21.39 178.29 6 -63.71 126.52 179.39 7 -105.46 123.58 -177.89 8 -121.92 124.87 -178.97 9 -69.06 165.15 -179.43 PROFILE 0 0.0713 0.0012 0.0976 0.1016 0.0218 0.0924 0.0158 0.0187 0.0493 0.0354 0.0046 0.0525 0.1212 0.0385 0.0341 0.0792 0.0754 0.0642 0.0006 0.0246 1 0.0639 0.0160 0.0996 0.1383 0.0391 0.0536 0.0102 0.0283 0.0606 0.0490 0.0134 0.0570 0.0195 0.0316 0.0176 0.0927 0.0946 0.0747 0.0133 0.0270 2 0.0747 0.0131 0.0054 0.0208 0.1259 0.0559 0.0214 0.1428 0.0279 0.1762 0.0216 0.0030 0.0237 0.0152 0.0363 0.0077 0.0436 0.1506 0.0014 0.0329 3 0.0438 0.0004 0.0490 0.0956 0.0144 0.0221 0.0205 0.0357 0.0882 0.0504 0.0198 0.0533 0.0642 0.0453 0.0728 0.0926 0.1262 0.0753 0.0001 0.0303 4 0.0445 0.0192 0.0001 0.0014 0.0704 0.0147 0.0009 0.2008 0.0108 0.3446 0.0316 0.0000 0.0136 0.0064 0.0007 0.0001 0.0027 0.2084 0.0026 0.0266 5 0.0628 0.0025 0.0236 0.1180 0.0209 0.0328 0.0291 0.0024 0.1745 0.0291 0.0015 0.0671 0.1413 0.0481 0.1295 0.0648 0.0300 0.0126 0.0013 0.0082 6 0.1261 0.0079 0.0295 0.1767 0.0020 0.0121 0.0030 0.0260 0.1217 0.0135 0.0088 0.0071 0.2787 0.0405 0.0260 0.0210 0.0225 0.0674 0.0004 0.0091 7 0.0095 0.0001 0.0455 0.0065 0.0000 0.8156 0.0009 0.0000 0.0102 0.0001 0.0000 0.0877 0.0007 0.0038 0.0081 0.0089 0.0003 0.0001 0.0008 0.0010 8 0.0344 0.0194 0.3490 0.1437 0.0059 0.0194 0.0032 0.0117 0.0272 0.0026 0.0322 0.0255 0.0009 0.1357 0.0079 0.0663 0.0857 0.0255 0.0030 0.0006 9 0.0479 0.0075 0.0254 0.0803 0.0182 0.0111 0.0038 0.1499 0.0664 0.0610 0.0305 0.0130 0.0139 0.0652 0.0458 0.0661 0.1693 0.0963 0.0101 0.0183 10 0.0335 0.0028 0.0003 0.0004 0.0724 0.0208 0.0000 0.1787 0.0070 0.2446 0.0103 0.0005 0.0001 0.0050 0.0214 0.0024 0.0354 0.3261 0.0032 0.0349 11 0.0334 0.0039 0.0589 0.1568 0.0350 0.0353 0.0382 0.0415 0.0352 0.0856 0.0326 0.0329 0.0085 0.0246 0.0383 0.0723 0.1729 0.0548 0.0058 0.0336 12 0.0345 0.0083 0.0095 0.0068 0.1191 0.0016 0.0016 0.2047 0.0169 0.1676 0.0152 0.0034 0.0438 0.0034 0.0029 0.0104 0.0256 0.2971 0.0131 0.0148 13 0.0283 0.0014 0.0639 0.0708 0.0315 0.0608 0.0206 0.0739 0.0395 0.0978 0.0086 0.0408 0.1247 0.0499 0.0428 0.0660 0.0974 0.0686 0.0012 0.0115 CLUSTER 10093 10 14 2 FROM 10093.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 90.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -16.80253 0.16347 0.43983 0.99949 COVARWEIGHT 0.00000 PARADIGM 1bnh _ 261 ANGLES 0 -115.14 20.92 179.11 1 51.75 44.55 179.58 2 -97.63 159.20 178.39 3 -143.68 -177.00 177.50 4 -50.12 -41.45 -179.05 5 -54.39 -45.13 -178.55 6 -69.55 -41.61 -178.64 7 -54.10 -27.19 -179.98 8 -65.20 -46.34 -179.65 9 -59.84 -43.85 178.93 PROFILE 0 0.0858 0.0112 0.0591 0.0967 0.0279 0.0527 0.0217 0.0382 0.1072 0.0771 0.0206 0.0486 0.0168 0.0539 0.0853 0.0680 0.0415 0.0514 0.0071 0.0293 1 0.1098 0.0115 0.0542 0.0819 0.0329 0.0463 0.0255 0.0441 0.1023 0.0753 0.0240 0.0373 0.0225 0.0515 0.0823 0.0615 0.0547 0.0472 0.0081 0.0269 2 0.0802 0.0210 0.0366 0.0499 0.0626 0.0484 0.0462 0.0305 0.0477 0.1755 0.0334 0.0433 0.0199 0.0437 0.0540 0.0588 0.0564 0.0410 0.0089 0.0418 3 0.0351 0.0062 0.0589 0.0371 0.0116 0.4714 0.0243 0.0061 0.0712 0.0154 0.0077 0.0859 0.0148 0.0362 0.0366 0.0442 0.0163 0.0118 0.0014 0.0079 4 0.0536 0.0111 0.0163 0.0396 0.0525 0.0360 0.0184 0.1365 0.0561 0.1787 0.0552 0.0191 0.0188 0.0205 0.0395 0.0219 0.0387 0.1441 0.0102 0.0332 5 0.0374 0.0124 0.1574 0.0481 0.0042 0.0476 0.0167 0.0084 0.0454 0.0244 0.0064 0.0772 0.1016 0.0258 0.0307 0.2065 0.1246 0.0145 0.0035 0.0071 6 0.0749 0.0150 0.0535 0.0871 0.0436 0.0275 0.0148 0.0509 0.0659 0.1014 0.0187 0.0249 0.1188 0.0563 0.0539 0.0372 0.0345 0.0670 0.0181 0.0360 7 0.1049 0.0094 0.0906 0.1608 0.0113 0.0545 0.0243 0.0322 0.0730 0.0433 0.0114 0.0331 0.0305 0.0476 0.0618 0.0946 0.0527 0.0338 0.0110 0.0192 8 0.0822 0.0122 0.1063 0.1660 0.0273 0.0210 0.0332 0.0301 0.0527 0.0680 0.0168 0.0349 0.0127 0.0820 0.0387 0.0451 0.0780 0.0643 0.0115 0.0168 9 0.1247 0.0313 0.0132 0.0310 0.0680 0.0191 0.0132 0.1377 0.0256 0.1869 0.0351 0.0094 0.0072 0.0180 0.0312 0.0273 0.0324 0.1191 0.0194 0.0502 10 0.1070 0.0140 0.0546 0.0755 0.0257 0.0292 0.0232 0.0639 0.0722 0.1224 0.0285 0.0318 0.0159 0.0469 0.0607 0.0574 0.0464 0.0802 0.0091 0.0354 11 0.1173 0.0164 0.0582 0.0999 0.0294 0.0409 0.0267 0.0318 0.1018 0.0683 0.0251 0.0423 0.0178 0.0616 0.0899 0.0537 0.0504 0.0362 0.0063 0.0259 12 0.1023 0.0136 0.0283 0.0459 0.0506 0.0441 0.0275 0.0813 0.0488 0.1654 0.0299 0.0254 0.0136 0.0441 0.0604 0.0355 0.0434 0.0575 0.0398 0.0428 13 0.0916 0.0260 0.0167 0.0511 0.0481 0.0560 0.0154 0.0954 0.0614 0.1630 0.0346 0.0252 0.0168 0.0301 0.0394 0.0472 0.0411 0.0959 0.0119 0.0330 CLUSTER 10401 10 14 2 FROM 10401.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 42.00 DMECUT 1.46 PSEUDOCOUNT 0.2000 LINEARFIT -5.57521 0.06770 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1mla _ 174 ANGLES 0 -71.02 -45.56 175.08 1 -58.61 -35.37 177.84 2 -67.02 -38.13 179.52 3 -67.48 -43.90 176.02 4 -60.49 -43.58 -179.01 5 -66.00 -36.96 177.04 6 -60.74 -46.77 177.91 7 -60.32 -50.26 177.79 8 -57.90 -41.84 177.42 9 -63.61 -39.68 176.90 PROFILE 0 0.0804 0.0118 0.0734 0.0666 0.0378 0.0414 0.0192 0.0586 0.0545 0.1136 0.0254 0.0467 0.0362 0.0423 0.0482 0.0732 0.0681 0.0626 0.0125 0.0275 1 0.0863 0.0085 0.0727 0.1119 0.0232 0.0392 0.0180 0.0486 0.0795 0.0860 0.0193 0.0443 0.0453 0.0575 0.0642 0.0625 0.0500 0.0543 0.0091 0.0197 2 0.1040 0.0053 0.0903 0.1673 0.0139 0.0369 0.0194 0.0275 0.0954 0.0479 0.0117 0.0438 0.0339 0.0745 0.0675 0.0596 0.0449 0.0365 0.0062 0.0136 3 0.1031 0.0111 0.0574 0.1098 0.0417 0.0263 0.0207 0.0718 0.0609 0.1223 0.0279 0.0299 0.0090 0.0586 0.0536 0.0397 0.0435 0.0716 0.0115 0.0294 4 0.1068 0.0149 0.0220 0.0511 0.0536 0.0263 0.0151 0.1062 0.0543 0.1733 0.0350 0.0216 0.0046 0.0414 0.0540 0.0299 0.0406 0.0987 0.0161 0.0349 5 0.0994 0.0079 0.0672 0.1208 0.0160 0.0277 0.0206 0.0482 0.1079 0.0840 0.0190 0.0472 0.0088 0.0734 0.0876 0.0489 0.0428 0.0496 0.0071 0.0162 6 0.1218 0.0082 0.0624 0.1249 0.0238 0.0303 0.0230 0.0396 0.1014 0.0778 0.0180 0.0424 0.0082 0.0702 0.0819 0.0516 0.0452 0.0396 0.0078 0.0220 7 0.1185 0.0143 0.0179 0.0460 0.0652 0.0194 0.0145 0.1158 0.0398 0.1989 0.0405 0.0172 0.0024 0.0324 0.0376 0.0293 0.0358 0.0971 0.0176 0.0399 8 0.0985 0.0160 0.0278 0.0691 0.0434 0.0242 0.0167 0.0960 0.0712 0.1652 0.0333 0.0284 0.0033 0.0460 0.0614 0.0371 0.0347 0.0834 0.0127 0.0318 9 0.1023 0.0067 0.0735 0.1381 0.0112 0.0330 0.0224 0.0281 0.1211 0.0586 0.0130 0.0574 0.0082 0.0767 0.0922 0.0611 0.0451 0.0313 0.0053 0.0148 10 0.1174 0.0101 0.0415 0.0928 0.0411 0.0253 0.0233 0.0642 0.0845 0.1220 0.0259 0.0325 0.0042 0.0575 0.0656 0.0491 0.0413 0.0549 0.0134 0.0337 11 0.1067 0.0200 0.0153 0.0409 0.0623 0.0185 0.0166 0.1069 0.0430 0.2183 0.0436 0.0217 0.0028 0.0285 0.0367 0.0350 0.0345 0.0869 0.0171 0.0447 12 0.0909 0.0092 0.0509 0.0925 0.0283 0.0612 0.0225 0.0458 0.1009 0.0981 0.0204 0.0504 0.0110 0.0617 0.0773 0.0563 0.0419 0.0476 0.0071 0.0261 13 0.1007 0.0066 0.0688 0.1174 0.0167 0.0550 0.0238 0.0293 0.1105 0.0585 0.0143 0.0582 0.0202 0.0700 0.0777 0.0696 0.0468 0.0332 0.0055 0.0173 CLUSTER 10523 10 14 2 FROM 10523.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 56.00 DMECUT 1.52 PSEUDOCOUNT 0.2000 LINEARFIT -5.12216 0.07798 0.49989 1.00000 COVARWEIGHT 0.00000 PARADIGM 1dpg A 51 ANGLES 0 -59.01 -43.88 176.05 1 -62.01 -42.33 178.53 2 -63.24 -47.69 172.08 3 -57.63 -45.17 179.90 4 -63.33 -34.87 176.85 5 -67.74 -38.74 173.99 6 -64.71 -46.00 178.20 7 -62.20 -42.49 178.68 8 -62.65 -44.57 176.57 9 -65.34 -38.78 171.48 PROFILE 0 0.0860 0.0084 0.0783 0.1156 0.0266 0.0500 0.0201 0.0445 0.0742 0.0769 0.0196 0.0473 0.0374 0.0551 0.0576 0.0662 0.0558 0.0502 0.0086 0.0216 1 0.0884 0.0115 0.0737 0.0792 0.0388 0.0389 0.0194 0.0586 0.0541 0.1051 0.0231 0.0475 0.0265 0.0447 0.0475 0.0708 0.0667 0.0639 0.0124 0.0290 2 0.0933 0.0115 0.0424 0.0860 0.0412 0.0323 0.0178 0.0736 0.0717 0.1271 0.0270 0.0285 0.0317 0.0490 0.0604 0.0417 0.0418 0.0768 0.0150 0.0312 3 0.1020 0.0073 0.0853 0.1491 0.0159 0.0352 0.0198 0.0346 0.0974 0.0621 0.0147 0.0465 0.0171 0.0726 0.0747 0.0584 0.0451 0.0404 0.0062 0.0154 4 0.1115 0.0113 0.0615 0.1168 0.0321 0.0298 0.0220 0.0568 0.0760 0.0984 0.0232 0.0351 0.0093 0.0642 0.0657 0.0463 0.0475 0.0572 0.0107 0.0246 5 0.1146 0.0158 0.0187 0.0432 0.0630 0.0204 0.0127 0.1166 0.0431 0.1944 0.0377 0.0174 0.0038 0.0309 0.0425 0.0281 0.0366 0.1031 0.0186 0.0388 6 0.0973 0.0103 0.0483 0.0941 0.0285 0.0269 0.0204 0.0718 0.0878 0.1217 0.0265 0.0379 0.0066 0.0586 0.0752 0.0422 0.0407 0.0687 0.0099 0.0266 7 0.1123 0.0076 0.0697 0.1310 0.0186 0.0315 0.0238 0.0340 0.1080 0.0662 0.0152 0.0503 0.0104 0.0731 0.0847 0.0560 0.0454 0.0351 0.0076 0.0195 8 0.1176 0.0129 0.0295 0.0681 0.0557 0.0229 0.0208 0.0865 0.0599 0.1622 0.0338 0.0249 0.0039 0.0422 0.0517 0.0375 0.0380 0.0722 0.0195 0.0402 9 0.1078 0.0217 0.0193 0.0490 0.0570 0.0209 0.0143 0.1065 0.0528 0.1981 0.0390 0.0216 0.0031 0.0328 0.0469 0.0337 0.0317 0.0897 0.0152 0.0389 10 0.1022 0.0086 0.0606 0.1159 0.0189 0.0317 0.0224 0.0423 0.1125 0.0814 0.0172 0.0509 0.0085 0.0677 0.0881 0.0594 0.0418 0.0434 0.0068 0.0197 11 0.1097 0.0095 0.0579 0.1115 0.0235 0.0320 0.0245 0.0398 0.1014 0.0854 0.0194 0.0500 0.0090 0.0659 0.0771 0.0644 0.0460 0.0409 0.0081 0.0239 12 0.0978 0.0149 0.0295 0.0559 0.0510 0.0528 0.0282 0.0760 0.0603 0.1596 0.0320 0.0380 0.0095 0.0396 0.0495 0.0430 0.0354 0.0680 0.0141 0.0448 13 0.0830 0.0122 0.0455 0.0714 0.0365 0.0838 0.0238 0.0577 0.0822 0.1151 0.0241 0.0470 0.0282 0.0481 0.0598 0.0514 0.0383 0.0550 0.0085 0.0285 CLUSTER 10610 10 14 2 FROM 10610.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 81.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -29.57431 0.12335 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1har _ 169 ANGLES 0 -48.46 -54.03 179.55 1 -60.79 -35.14 -179.80 2 -70.94 -43.72 -179.68 3 -61.21 -38.61 178.60 4 -56.78 -56.07 -178.75 5 -64.45 -24.97 -179.26 6 -129.52 70.33 179.83 7 -73.68 2.10 -179.68 8 -93.72 7.11 -177.67 9 -128.43 134.67 176.83 PROFILE 0 0.1239 0.0040 0.0029 0.0389 0.1395 0.0051 0.0166 0.1785 0.0617 0.0508 0.0332 0.0443 0.0164 0.0592 0.0349 0.0086 0.0292 0.1412 0.0000 0.0110 1 0.1022 0.0163 0.0034 0.0634 0.1019 0.0113 0.0031 0.0904 0.0435 0.2441 0.0324 0.0004 0.0018 0.0129 0.0502 0.0132 0.0376 0.0845 0.0148 0.0725 2 0.0829 0.0066 0.0471 0.1334 0.0059 0.0332 0.0134 0.0293 0.1262 0.0729 0.0103 0.0322 0.0520 0.1025 0.0778 0.0386 0.0763 0.0379 0.0006 0.0212 3 0.1302 0.0013 0.0373 0.0842 0.0053 0.0140 0.0133 0.0215 0.1460 0.0517 0.0032 0.0491 0.0301 0.0542 0.1543 0.0621 0.0826 0.0218 0.0017 0.0359 4 0.0377 0.0450 0.0000 0.0297 0.1120 0.0076 0.0168 0.1569 0.0022 0.2785 0.0662 0.0015 0.0000 0.0069 0.0008 0.0010 0.0050 0.1113 0.0484 0.0723 5 0.0838 0.0051 0.0016 0.0363 0.1826 0.0022 0.0228 0.0399 0.0906 0.2116 0.0151 0.0188 0.0004 0.0436 0.1394 0.0299 0.0042 0.0318 0.0111 0.0290 6 0.1442 0.0072 0.0506 0.1816 0.0213 0.0128 0.0114 0.0128 0.1527 0.0324 0.0021 0.0640 0.0018 0.0788 0.0463 0.0531 0.0662 0.0603 0.0001 0.0003 7 0.1283 0.0009 0.0543 0.1315 0.0004 0.0103 0.0144 0.0284 0.1165 0.0603 0.0266 0.0376 0.0001 0.0994 0.0697 0.0964 0.0365 0.0834 0.0000 0.0049 8 0.0529 0.0005 0.0655 0.0131 0.1056 0.0121 0.1707 0.0245 0.0161 0.0076 0.0019 0.2843 0.0002 0.0190 0.0186 0.0402 0.0067 0.0090 0.0012 0.1501 9 0.0297 0.0022 0.0161 0.0137 0.0000 0.0214 0.0047 0.0002 0.0335 0.0010 0.0000 0.0168 0.7923 0.0149 0.0108 0.0316 0.0087 0.0011 0.0000 0.0012 10 0.0400 0.0037 0.2309 0.2187 0.0000 0.0693 0.0298 0.0004 0.0199 0.0086 0.0000 0.0787 0.0062 0.1162 0.0117 0.0679 0.0464 0.0060 0.0406 0.0050 11 0.1038 0.0119 0.0150 0.0060 0.0417 0.0045 0.0185 0.1063 0.0099 0.2673 0.0225 0.0512 0.0074 0.0010 0.0065 0.0467 0.0908 0.0904 0.0208 0.0779 12 0.0352 0.0000 0.0611 0.1054 0.0225 0.0242 0.0304 0.0447 0.1279 0.1036 0.0239 0.0139 0.0362 0.1247 0.0763 0.0426 0.0490 0.0601 0.0014 0.0169 13 0.0807 0.0029 0.0345 0.0737 0.0426 0.0562 0.0204 0.1545 0.0479 0.0535 0.0158 0.0691 0.0532 0.0269 0.0313 0.0293 0.0595 0.1286 0.0025 0.0168 CLUSTER 10912 10 14 2 FROM 10912.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 2.52 PSEUDOCOUNT 0.2000 LINEARFIT -9.37797 0.04651 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1bnc B 19 ANGLES 0 -62.17 -52.31 -179.16 1 -65.84 -35.90 179.21 2 -63.25 -45.48 179.99 3 -61.03 -40.30 179.16 4 -59.84 -27.99 179.85 5 -103.98 13.12 178.97 6 75.03 17.67 179.89 7 -95.54 148.70 176.58 8 -92.30 144.67 178.03 9 -116.87 128.37 179.15 PROFILE 0 0.1118 0.0093 0.0084 0.0151 0.0826 0.0101 0.0068 0.1468 0.0126 0.2469 0.0524 0.0043 0.0064 0.0196 0.0072 0.0192 0.0615 0.1253 0.0264 0.0274 1 0.1086 0.0096 0.0219 0.0612 0.0184 0.0264 0.0177 0.0976 0.1071 0.1134 0.0280 0.0259 0.0140 0.0416 0.0952 0.0337 0.0493 0.1009 0.0043 0.0253 2 0.1170 0.0012 0.1014 0.1700 0.0069 0.0324 0.0206 0.0148 0.1196 0.0373 0.0131 0.0425 0.0164 0.0862 0.0970 0.0598 0.0318 0.0173 0.0023 0.0124 3 0.1261 0.0108 0.0061 0.0431 0.0633 0.0146 0.0140 0.1169 0.0524 0.1807 0.0307 0.0072 0.0057 0.0217 0.0652 0.0173 0.0363 0.0979 0.0409 0.0491 4 0.2454 0.0590 0.0012 0.0112 0.0659 0.0294 0.0032 0.0557 0.0080 0.3335 0.0445 0.0030 0.0017 0.0067 0.0243 0.0325 0.0068 0.0409 0.0069 0.0202 5 0.1010 0.0020 0.0512 0.1457 0.0032 0.0204 0.0259 0.0226 0.1694 0.0491 0.0167 0.0467 0.0027 0.0689 0.1430 0.0460 0.0413 0.0302 0.0040 0.0098 6 0.1449 0.0028 0.0753 0.1791 0.0049 0.0261 0.0195 0.0197 0.1401 0.0280 0.0141 0.0348 0.0059 0.0741 0.0944 0.0732 0.0328 0.0180 0.0020 0.0104 7 0.1088 0.0134 0.0094 0.0285 0.0552 0.0097 0.0625 0.0424 0.0548 0.2153 0.0395 0.0593 0.0029 0.0502 0.0657 0.0408 0.0385 0.0377 0.0113 0.0542 8 0.0133 0.0013 0.0555 0.0245 0.0010 0.6610 0.0131 0.0007 0.0455 0.0019 0.0012 0.0995 0.0024 0.0249 0.0237 0.0224 0.0031 0.0022 0.0003 0.0026 9 0.0625 0.0155 0.0023 0.0073 0.0911 0.0244 0.0100 0.2120 0.0193 0.1928 0.0444 0.0017 0.0038 0.0056 0.0169 0.0071 0.0158 0.1951 0.0163 0.0562 10 0.0445 0.0025 0.1192 0.0958 0.0059 0.0398 0.0199 0.0149 0.0932 0.0165 0.0045 0.0596 0.1436 0.0402 0.0630 0.1170 0.0853 0.0235 0.0012 0.0100 11 0.0531 0.0216 0.0121 0.0296 0.0466 0.0104 0.0107 0.1301 0.0251 0.1190 0.0126 0.0089 0.0858 0.0262 0.0229 0.0312 0.0461 0.2329 0.0139 0.0613 12 0.0678 0.0118 0.0669 0.1079 0.0290 0.0448 0.0222 0.0972 0.0490 0.0743 0.0127 0.0307 0.0468 0.0270 0.0482 0.0630 0.0631 0.1033 0.0096 0.0246 13 0.0903 0.0146 0.0766 0.0756 0.0432 0.0442 0.0257 0.0694 0.0427 0.0830 0.0229 0.0361 0.0355 0.0361 0.0415 0.0585 0.0662 0.0938 0.0183 0.0257 CLUSTER 11007 11 15 2 FROM 11007.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 96.00 DMECUT 2.58 PSEUDOCOUNT 0.2000 LINEARFIT -25.14378 0.09923 0.45262 1.00081 COVARWEIGHT 0.00000 PARADIGM 7pcy _ 19 ANGLES 0 -149.42 151.65 176.37 1 -121.30 122.85 178.38 2 -130.73 163.33 178.19 3 -86.64 160.76 178.36 4 -68.16 130.93 179.18 5 83.67 1.64 179.33 6 -81.30 136.34 179.00 7 -69.76 133.19 176.86 8 -115.52 121.54 179.06 9 -109.66 117.60 177.85 10 -99.02 118.27 -177.70 PROFILE 0 0.0597 0.0012 0.0998 0.0924 0.0045 0.0891 0.0116 0.0194 0.0526 0.0406 0.0042 0.0790 0.1060 0.0325 0.0413 0.1021 0.0796 0.0627 0.0005 0.0213 1 0.0523 0.0149 0.0870 0.1367 0.0382 0.0466 0.0202 0.0294 0.0605 0.0390 0.0114 0.0532 0.0272 0.0433 0.0201 0.1172 0.0875 0.0757 0.0126 0.0268 2 0.0702 0.0128 0.0053 0.0204 0.1042 0.0472 0.0280 0.1419 0.0343 0.1823 0.0329 0.0044 0.0165 0.0152 0.0309 0.0053 0.0413 0.1620 0.0008 0.0441 3 0.0374 0.0056 0.0487 0.1020 0.0139 0.0222 0.0218 0.0299 0.0753 0.0407 0.0248 0.0475 0.0538 0.0452 0.0738 0.1064 0.1270 0.0915 0.0001 0.0325 4 0.0557 0.0195 0.0001 0.0014 0.0871 0.0161 0.0003 0.1690 0.0126 0.3386 0.0321 0.0000 0.0085 0.0064 0.0010 0.0012 0.0045 0.2173 0.0026 0.0259 5 0.0540 0.0021 0.0248 0.1217 0.0207 0.0451 0.0313 0.0046 0.1635 0.0279 0.0013 0.0669 0.1229 0.0479 0.1303 0.0725 0.0320 0.0162 0.0058 0.0086 6 0.1334 0.0069 0.0286 0.1602 0.0023 0.0117 0.0038 0.0193 0.1060 0.0213 0.0094 0.0083 0.2649 0.0349 0.0257 0.0237 0.0291 0.1007 0.0004 0.0095 7 0.0107 0.0001 0.0352 0.0094 0.0000 0.8171 0.0017 0.0000 0.0107 0.0000 0.0008 0.0805 0.0014 0.0130 0.0068 0.0106 0.0009 0.0000 0.0008 0.0003 8 0.0278 0.0051 0.3645 0.1668 0.0056 0.0204 0.0039 0.0101 0.0354 0.0028 0.0281 0.0322 0.0010 0.1325 0.0100 0.0675 0.0692 0.0142 0.0021 0.0006 9 0.0257 0.0207 0.0257 0.0771 0.0222 0.0037 0.0047 0.1385 0.0689 0.0512 0.0144 0.0208 0.0302 0.0750 0.0468 0.0719 0.1857 0.0878 0.0109 0.0180 10 0.0534 0.0029 0.0001 0.0003 0.0733 0.0201 0.0000 0.1880 0.0152 0.2301 0.0098 0.0016 0.0138 0.0049 0.0096 0.0054 0.0331 0.3093 0.0030 0.0259 11 0.0325 0.0040 0.0373 0.1572 0.0332 0.0344 0.0377 0.0340 0.0521 0.0851 0.0232 0.0425 0.0008 0.0263 0.0494 0.0863 0.1720 0.0547 0.0050 0.0322 12 0.0272 0.0016 0.0010 0.0043 0.1331 0.0006 0.0290 0.2104 0.0149 0.1943 0.0150 0.0023 0.0033 0.0031 0.0006 0.0079 0.0188 0.3038 0.0138 0.0148 13 0.0224 0.0009 0.0555 0.0830 0.0307 0.0595 0.0134 0.0804 0.0513 0.1122 0.0106 0.0410 0.1089 0.0493 0.0324 0.0669 0.1064 0.0600 0.0000 0.0152 14 0.0510 0.1178 0.0678 0.0708 0.0723 0.0320 0.0073 0.0506 0.0486 0.0595 0.0074 0.0760 0.0728 0.0179 0.0294 0.0329 0.0430 0.0944 0.0085 0.0400 CLUSTER 11024 11 15 2 FROM 11024.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.40 PSEUDOCOUNT 0.2000 LINEARFIT -5.51414 0.06829 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1xyz A 775 ANGLES 0 -64.78 -47.10 -179.03 1 -61.72 -47.62 179.78 2 -54.47 -41.24 179.64 3 -63.33 -46.46 176.88 4 -60.24 -39.11 -177.78 5 -72.58 -43.81 178.20 6 -62.67 -38.88 176.21 7 -64.40 -47.24 174.73 8 -55.48 -50.60 178.61 9 -55.33 -42.45 -175.20 10 -65.23 -40.14 -178.83 PROFILE 0 0.0808 0.0104 0.0705 0.0976 0.0294 0.0437 0.0204 0.0505 0.0691 0.0948 0.0238 0.0430 0.0445 0.0529 0.0596 0.0663 0.0534 0.0538 0.0105 0.0252 1 0.0940 0.0048 0.0926 0.1530 0.0135 0.0413 0.0201 0.0260 0.0895 0.0498 0.0121 0.0506 0.0409 0.0694 0.0689 0.0693 0.0505 0.0343 0.0049 0.0145 2 0.1043 0.0094 0.0628 0.1217 0.0347 0.0317 0.0201 0.0568 0.0708 0.1017 0.0240 0.0343 0.0173 0.0610 0.0593 0.0447 0.0456 0.0608 0.0113 0.0275 3 0.1019 0.0156 0.0296 0.0686 0.0525 0.0260 0.0168 0.0933 0.0552 0.1604 0.0349 0.0214 0.0058 0.0465 0.0531 0.0329 0.0401 0.0924 0.0161 0.0367 4 0.0964 0.0086 0.0598 0.1120 0.0232 0.0290 0.0198 0.0576 0.0925 0.0983 0.0224 0.0404 0.0104 0.0694 0.0827 0.0471 0.0399 0.0594 0.0088 0.0223 5 0.1145 0.0069 0.0681 0.1278 0.0197 0.0283 0.0231 0.0364 0.1018 0.0716 0.0166 0.0461 0.0113 0.0757 0.0893 0.0522 0.0462 0.0368 0.0080 0.0199 6 0.1205 0.0138 0.0258 0.0645 0.0561 0.0210 0.0174 0.0963 0.0547 0.1687 0.0360 0.0220 0.0038 0.0413 0.0497 0.0335 0.0388 0.0826 0.0156 0.0376 7 0.1037 0.0142 0.0235 0.0621 0.0495 0.0219 0.0159 0.1030 0.0588 0.1782 0.0363 0.0247 0.0029 0.0427 0.0561 0.0335 0.0355 0.0902 0.0126 0.0348 8 0.0997 0.0065 0.0682 0.1293 0.0133 0.0307 0.0232 0.0386 0.1087 0.0742 0.0168 0.0514 0.0088 0.0745 0.0925 0.0546 0.0437 0.0411 0.0056 0.0185 9 0.1168 0.0086 0.0526 0.1083 0.0332 0.0273 0.0230 0.0534 0.0861 0.1059 0.0234 0.0393 0.0068 0.0612 0.0723 0.0482 0.0433 0.0475 0.0126 0.0302 10 0.1154 0.0179 0.0156 0.0493 0.0606 0.0175 0.0168 0.1072 0.0449 0.2050 0.0406 0.0180 0.0021 0.0339 0.0417 0.0315 0.0313 0.0875 0.0191 0.0439 11 0.0997 0.0131 0.0389 0.0849 0.0367 0.0240 0.0188 0.0716 0.0862 0.1404 0.0294 0.0379 0.0056 0.0562 0.0715 0.0463 0.0361 0.0641 0.0100 0.0287 12 0.1050 0.0065 0.0687 0.1284 0.0128 0.0326 0.0237 0.0270 0.1182 0.0603 0.0152 0.0575 0.0101 0.0762 0.0906 0.0690 0.0476 0.0297 0.0049 0.0159 13 0.0999 0.0104 0.0440 0.0873 0.0345 0.0498 0.0282 0.0541 0.0816 0.1188 0.0246 0.0459 0.0098 0.0563 0.0658 0.0539 0.0405 0.0497 0.0104 0.0344 14 0.0850 0.0132 0.0380 0.0626 0.0466 0.0761 0.0256 0.0664 0.0671 0.1396 0.0272 0.0427 0.0229 0.0429 0.0512 0.0468 0.0360 0.0590 0.0106 0.0404 CLUSTER 11028 11 15 2 FROM 11028.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.92 PSEUDOCOUNT 0.2000 LINEARFIT -5.58797 0.06899 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1mla _ 29 ANGLES 0 -64.25 -55.95 -179.25 1 -66.70 -27.83 174.52 2 -64.42 -41.11 178.84 3 -65.57 -43.14 177.41 4 -63.98 -31.73 -180.00 5 -66.71 -35.99 177.51 6 -65.52 -44.39 176.21 7 -65.54 -39.00 179.49 8 -62.86 -38.11 177.49 9 -65.51 -33.58 176.95 10 -76.65 -30.80 -175.59 PROFILE 0 0.0899 0.0063 0.0860 0.1326 0.0167 0.0486 0.0197 0.0310 0.0858 0.0587 0.0151 0.0483 0.0494 0.0645 0.0650 0.0695 0.0514 0.0398 0.0064 0.0152 1 0.0960 0.0070 0.0857 0.1304 0.0258 0.0422 0.0205 0.0381 0.0758 0.0681 0.0166 0.0486 0.0261 0.0600 0.0596 0.0655 0.0580 0.0448 0.0093 0.0218 2 0.1073 0.0157 0.0292 0.0589 0.0577 0.0321 0.0163 0.0936 0.0439 0.1608 0.0353 0.0198 0.0148 0.0384 0.0414 0.0357 0.0444 0.0970 0.0187 0.0390 3 0.0935 0.0110 0.0486 0.0941 0.0319 0.0328 0.0180 0.0717 0.0804 0.1218 0.0270 0.0343 0.0100 0.0585 0.0683 0.0434 0.0409 0.0739 0.0131 0.0269 4 0.1063 0.0057 0.0845 0.1489 0.0124 0.0350 0.0204 0.0262 0.1057 0.0491 0.0134 0.0519 0.0147 0.0813 0.0856 0.0587 0.0481 0.0322 0.0066 0.0133 5 0.1258 0.0126 0.0337 0.0750 0.0485 0.0275 0.0188 0.0797 0.0633 0.1406 0.0306 0.0252 0.0065 0.0480 0.0581 0.0402 0.0450 0.0735 0.0158 0.0316 6 0.1042 0.0169 0.0151 0.0385 0.0648 0.0206 0.0131 0.1262 0.0369 0.2116 0.0428 0.0181 0.0028 0.0280 0.0341 0.0278 0.0360 0.1078 0.0162 0.0386 7 0.0991 0.0081 0.0626 0.1141 0.0172 0.0321 0.0216 0.0475 0.1038 0.0861 0.0193 0.0493 0.0078 0.0693 0.0872 0.0518 0.0438 0.0518 0.0071 0.0207 8 0.1096 0.0061 0.0654 0.1287 0.0246 0.0319 0.0267 0.0370 0.1000 0.0716 0.0174 0.0471 0.0102 0.0705 0.0766 0.0536 0.0459 0.0378 0.0129 0.0261 9 0.1231 0.0180 0.0203 0.0517 0.0612 0.0221 0.0165 0.1032 0.0425 0.1962 0.0362 0.0198 0.0028 0.0334 0.0373 0.0341 0.0356 0.0836 0.0193 0.0430 10 0.0998 0.0170 0.0226 0.0596 0.0500 0.0225 0.0149 0.0969 0.0691 0.1755 0.0359 0.0296 0.0045 0.0430 0.0580 0.0382 0.0319 0.0834 0.0138 0.0335 11 0.1058 0.0065 0.0723 0.1312 0.0125 0.0357 0.0214 0.0272 0.1190 0.0564 0.0134 0.0569 0.0106 0.0740 0.0888 0.0681 0.0474 0.0326 0.0049 0.0155 12 0.1055 0.0085 0.0530 0.0992 0.0269 0.0293 0.0302 0.0456 0.0944 0.1000 0.0215 0.0504 0.0077 0.0628 0.0754 0.0610 0.0438 0.0459 0.0094 0.0294 13 0.0923 0.0156 0.0284 0.0524 0.0534 0.0742 0.0275 0.0741 0.0560 0.1544 0.0276 0.0399 0.0174 0.0376 0.0431 0.0448 0.0346 0.0661 0.0128 0.0476 14 0.0830 0.0108 0.0526 0.0780 0.0333 0.0824 0.0211 0.0507 0.0856 0.0972 0.0209 0.0506 0.0368 0.0518 0.0600 0.0564 0.0402 0.0518 0.0092 0.0276 CLUSTER 11040 11 15 2 FROM 11040.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 76.00 DMECUT 2.40 PSEUDOCOUNT 0.2000 LINEARFIT -15.34988 0.15408 0.42885 1.00000 COVARWEIGHT 0.00000 PARADIGM 1omp _ 213 ANGLES 0 -63.53 -32.14 178.44 1 -75.51 -36.63 179.19 2 -64.89 -34.16 178.11 3 -60.86 -37.85 175.48 4 -70.14 -50.40 179.20 5 -60.79 -36.75 176.36 6 -74.03 -12.53 179.92 7 77.59 21.92 175.65 8 -70.73 -35.39 178.82 9 -125.09 172.37 178.06 10 -96.27 -32.75 -178.95 PROFILE 0 0.1114 0.0215 0.0731 0.1019 0.0240 0.0484 0.0224 0.0498 0.0664 0.0714 0.0178 0.0456 0.0382 0.0483 0.0661 0.0606 0.0462 0.0435 0.0100 0.0333 1 0.1031 0.0165 0.0535 0.0639 0.0418 0.0379 0.0328 0.0833 0.0487 0.1155 0.0254 0.0246 0.0220 0.0555 0.0487 0.0447 0.0524 0.0865 0.0094 0.0337 2 0.1114 0.0230 0.0228 0.0379 0.0565 0.0296 0.0184 0.1030 0.0368 0.1827 0.0305 0.0253 0.0223 0.0268 0.0446 0.0377 0.0456 0.0930 0.0157 0.0362 3 0.0985 0.0119 0.0602 0.0885 0.0300 0.0285 0.0164 0.0552 0.0877 0.1138 0.0245 0.0524 0.0142 0.0494 0.0752 0.0464 0.0475 0.0465 0.0106 0.0425 4 0.1104 0.0108 0.0545 0.0853 0.0423 0.0306 0.0242 0.0603 0.0818 0.0842 0.0230 0.0264 0.0183 0.0667 0.0710 0.0498 0.0412 0.0534 0.0228 0.0429 5 0.1245 0.0142 0.0328 0.0467 0.0337 0.0375 0.0114 0.0402 0.0449 0.3154 0.0571 0.0266 0.0072 0.0388 0.0448 0.0326 0.0177 0.0344 0.0160 0.0236 6 0.0751 0.0122 0.0230 0.0847 0.0416 0.0169 0.0270 0.1244 0.0590 0.1438 0.0319 0.0203 0.0085 0.0323 0.0493 0.0388 0.0259 0.1257 0.0100 0.0496 7 0.1183 0.0054 0.0672 0.1227 0.0259 0.0335 0.0267 0.0409 0.1060 0.0976 0.0194 0.0394 0.0079 0.0562 0.0788 0.0582 0.0308 0.0435 0.0089 0.0125 8 0.0995 0.0067 0.0487 0.0933 0.0269 0.0299 0.0379 0.0248 0.0917 0.1010 0.0287 0.0587 0.0114 0.0629 0.0684 0.0890 0.0641 0.0253 0.0098 0.0213 9 0.0316 0.0040 0.0489 0.0445 0.0102 0.5255 0.0212 0.0061 0.0563 0.0137 0.0027 0.0812 0.0165 0.0273 0.0396 0.0336 0.0147 0.0087 0.0031 0.0106 10 0.0557 0.0134 0.0356 0.0854 0.0442 0.0361 0.0220 0.0742 0.1019 0.1495 0.0221 0.0279 0.0182 0.0380 0.0674 0.0426 0.0436 0.0698 0.0135 0.0390 11 0.0779 0.0150 0.0234 0.0234 0.0697 0.0373 0.0118 0.1811 0.0238 0.2006 0.0315 0.0166 0.0147 0.0116 0.0187 0.0348 0.0417 0.1123 0.0138 0.0404 12 0.0545 0.0053 0.1282 0.0915 0.0166 0.0278 0.0200 0.0308 0.0824 0.0462 0.0081 0.0365 0.1075 0.0526 0.0658 0.0801 0.0800 0.0433 0.0042 0.0184 13 0.0831 0.0219 0.0694 0.0674 0.0419 0.0621 0.0164 0.0532 0.0527 0.0793 0.0203 0.0391 0.0794 0.0340 0.0666 0.0605 0.0408 0.0759 0.0062 0.0299 14 0.0732 0.0078 0.0783 0.0910 0.0265 0.0627 0.0175 0.0719 0.0513 0.0706 0.0180 0.0401 0.0593 0.0307 0.0416 0.0700 0.0532 0.0987 0.0104 0.0274 CLUSTER 11051 11 15 2 FROM 11051.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 82.00 DMECUT 2.46 PSEUDOCOUNT 0.2000 LINEARFIT -10.28972 0.15262 0.44280 1.00000 COVARWEIGHT 0.00000 PARADIGM 1ubs A 145 ANGLES 0 -63.40 -21.25 179.74 1 -104.97 11.59 178.99 2 68.96 24.14 178.05 3 -95.65 134.76 178.33 4 -87.37 155.27 179.68 5 -121.31 126.78 179.98 6 -111.94 115.36 -179.67 7 -81.27 148.45 178.32 8 -86.26 141.44 -178.32 9 -118.71 105.36 178.98 10 -103.63 95.76 -176.26 PROFILE 0 0.1232 0.0390 0.0638 0.0397 0.0479 0.0322 0.0156 0.0585 0.0486 0.1494 0.0198 0.0512 0.0210 0.0326 0.0445 0.0535 0.0462 0.0715 0.0104 0.0313 1 0.0766 0.0104 0.0985 0.0800 0.0259 0.0438 0.0243 0.0343 0.0834 0.0705 0.0137 0.0641 0.0491 0.0446 0.0744 0.0672 0.0668 0.0424 0.0087 0.0213 2 0.1047 0.0059 0.0771 0.1223 0.0219 0.0544 0.0200 0.0252 0.1019 0.0546 0.0125 0.0512 0.0464 0.0538 0.0665 0.0771 0.0428 0.0340 0.0079 0.0198 3 0.0851 0.0228 0.1079 0.0665 0.0312 0.0458 0.0359 0.0184 0.0721 0.0837 0.0156 0.0834 0.0156 0.0420 0.0569 0.0769 0.0738 0.0240 0.0096 0.0330 4 0.0333 0.0060 0.0587 0.0340 0.0072 0.4991 0.0181 0.0060 0.0643 0.0173 0.0064 0.0843 0.0145 0.0383 0.0380 0.0352 0.0159 0.0093 0.0046 0.0095 5 0.0728 0.0121 0.0283 0.0594 0.0362 0.0483 0.0270 0.0836 0.0811 0.0892 0.0214 0.0403 0.0194 0.0537 0.0691 0.0521 0.0709 0.0853 0.0136 0.0363 6 0.0545 0.0162 0.0421 0.0709 0.0399 0.0344 0.0253 0.0566 0.0705 0.0667 0.0162 0.0358 0.1020 0.0331 0.0695 0.0593 0.0738 0.0758 0.0222 0.0353 7 0.0580 0.0229 0.0163 0.0335 0.0601 0.0354 0.0243 0.1002 0.0300 0.0926 0.0208 0.0154 0.0362 0.0325 0.0349 0.0442 0.0595 0.1995 0.0193 0.0643 8 0.0658 0.0232 0.0302 0.0542 0.0548 0.0438 0.0243 0.0933 0.0356 0.0949 0.0226 0.0244 0.0424 0.0330 0.0451 0.0576 0.0737 0.1169 0.0188 0.0456 9 0.0832 0.0195 0.0231 0.0427 0.0634 0.0429 0.0215 0.1078 0.0340 0.1167 0.0259 0.0209 0.0322 0.0206 0.0342 0.0489 0.0539 0.1433 0.0185 0.0467 10 0.0688 0.0240 0.0394 0.0600 0.0509 0.0370 0.0242 0.0823 0.0449 0.0910 0.0206 0.0298 0.0449 0.0321 0.0455 0.0547 0.0671 0.1120 0.0185 0.0520 11 0.0673 0.0154 0.0515 0.0593 0.0551 0.0516 0.0271 0.0738 0.0362 0.0756 0.0197 0.0436 0.0488 0.0240 0.0421 0.0733 0.0716 0.1065 0.0185 0.0391 12 0.0663 0.0174 0.0563 0.0515 0.0316 0.0584 0.0349 0.0699 0.0435 0.0869 0.0221 0.0401 0.0614 0.0330 0.0511 0.0657 0.0675 0.0954 0.0111 0.0358 13 0.0688 0.0146 0.0785 0.0690 0.0333 0.0924 0.0216 0.0438 0.0466 0.0546 0.0154 0.0577 0.0689 0.0313 0.0554 0.0759 0.0640 0.0648 0.0101 0.0333 14 0.0705 0.0139 0.0834 0.0724 0.0374 0.1026 0.0272 0.0461 0.0492 0.0606 0.0136 0.0552 0.0541 0.0374 0.0434 0.0698 0.0656 0.0581 0.0116 0.0279 CLUSTER 11068 11 15 2 FROM 11068.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -22.20395 0.09515 0.38657 1.00130 COVARWEIGHT 0.00000 PARADIGM 1phg _ 163 ANGLES 0 -69.07 -48.88 -175.78 1 -55.71 -34.75 -178.82 2 -70.69 -40.50 -176.86 3 -68.03 -44.51 -174.19 4 -80.39 -17.76 -175.62 5 67.59 45.49 -177.99 6 -118.81 153.48 -175.31 7 -69.29 135.23 175.26 8 -55.85 -27.15 -178.31 9 -61.31 -28.22 -178.35 10 -79.49 -10.77 -178.96 PROFILE 0 0.0915 0.0031 0.0379 0.0948 0.0162 0.0409 0.0106 0.0430 0.1776 0.0578 0.0206 0.0272 0.0236 0.0555 0.1614 0.0498 0.0336 0.0441 0.0045 0.0065 1 0.1264 0.0007 0.0970 0.1753 0.0113 0.0325 0.0188 0.0421 0.0975 0.0489 0.0095 0.0405 0.0131 0.0749 0.0630 0.0471 0.0306 0.0437 0.0056 0.0215 2 0.0784 0.0189 0.0027 0.0264 0.0775 0.0019 0.0010 0.1882 0.0115 0.3016 0.0247 0.0011 0.0003 0.0089 0.0526 0.0068 0.0317 0.1383 0.0148 0.0126 3 0.2987 0.0515 0.0018 0.0129 0.0375 0.0304 0.0031 0.0380 0.0330 0.2097 0.0678 0.0055 0.0019 0.0203 0.0426 0.0611 0.0233 0.0318 0.0022 0.0271 4 0.0942 0.0005 0.0689 0.1634 0.0048 0.0269 0.0081 0.0231 0.1614 0.0419 0.0181 0.0591 0.0033 0.0644 0.1409 0.0647 0.0315 0.0203 0.0002 0.0042 5 0.1274 0.0017 0.0396 0.1460 0.0165 0.0145 0.0270 0.0516 0.1273 0.0745 0.0220 0.0253 0.0059 0.0664 0.0852 0.0491 0.0553 0.0486 0.0014 0.0148 6 0.1127 0.0247 0.0028 0.0202 0.0738 0.0065 0.0476 0.0321 0.0357 0.3190 0.0525 0.0149 0.0031 0.0245 0.0391 0.0348 0.0597 0.0452 0.0074 0.0437 7 0.0169 0.0010 0.0733 0.0425 0.0010 0.5977 0.0141 0.0000 0.0566 0.0021 0.0005 0.1048 0.0025 0.0305 0.0175 0.0274 0.0029 0.0043 0.0002 0.0044 8 0.0520 0.0181 0.0060 0.0049 0.0470 0.0093 0.0057 0.2208 0.0231 0.2051 0.0560 0.0013 0.0001 0.0044 0.0157 0.0104 0.0410 0.2264 0.0068 0.0457 9 0.0320 0.0013 0.1637 0.0514 0.0006 0.0368 0.0096 0.0027 0.0659 0.0071 0.0017 0.0828 0.1383 0.0138 0.0209 0.2360 0.1283 0.0067 0.0000 0.0004 10 0.0605 0.0024 0.0537 0.1030 0.0155 0.0092 0.0052 0.0895 0.0818 0.1192 0.0153 0.0084 0.1411 0.0646 0.0654 0.0335 0.0259 0.0750 0.0088 0.0219 11 0.0984 0.0015 0.1221 0.2280 0.0074 0.0510 0.0130 0.0109 0.0839 0.0227 0.0046 0.0466 0.0225 0.0402 0.0467 0.1242 0.0415 0.0181 0.0092 0.0075 12 0.0927 0.0043 0.1150 0.1775 0.0075 0.0142 0.0296 0.0159 0.0670 0.0392 0.0158 0.0397 0.0071 0.1002 0.0475 0.0543 0.1002 0.0406 0.0212 0.0107 13 0.0973 0.0056 0.0005 0.0040 0.0526 0.0043 0.0057 0.2308 0.0038 0.2205 0.0310 0.0044 0.0014 0.0054 0.0126 0.0184 0.0306 0.2300 0.0167 0.0241 14 0.0799 0.0065 0.0562 0.0983 0.0262 0.0288 0.0224 0.0489 0.0570 0.0759 0.0202 0.0338 0.0182 0.0471 0.0706 0.0676 0.0608 0.0957 0.0313 0.0548 CLUSTER 11070 11 15 2 FROM 11070.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 119.00 DMECUT 2.56 PSEUDOCOUNT 0.2000 LINEARFIT -26.19421 0.10457 0.46045 1.00096 COVARWEIGHT 0.00000 PARADIGM 1mat _ 90 ANGLES 0 -164.72 125.39 -175.87 1 85.33 19.07 -179.80 2 -91.24 133.77 -178.04 3 -125.76 97.90 -179.33 4 -100.15 148.84 173.82 5 -111.95 137.47 173.62 6 -120.06 118.03 176.93 7 -101.83 122.71 -179.01 8 -113.40 151.22 177.91 9 -156.28 121.39 -172.50 10 -130.15 146.69 176.33 PROFILE 0 0.1037 0.0036 0.0010 0.0045 0.0354 0.0357 0.0017 0.1343 0.0261 0.2822 0.0444 0.0021 0.0148 0.0024 0.0010 0.0177 0.0369 0.2287 0.0051 0.0187 1 0.0846 0.0016 0.0213 0.1009 0.0083 0.0278 0.0336 0.0197 0.1670 0.0484 0.0082 0.0562 0.0955 0.0451 0.0785 0.0840 0.0590 0.0404 0.0060 0.0136 2 0.1269 0.0049 0.0501 0.1203 0.0039 0.0297 0.0250 0.0388 0.0586 0.0475 0.0128 0.0317 0.2330 0.0356 0.0254 0.0314 0.0255 0.0946 0.0004 0.0040 3 0.0166 0.0000 0.0478 0.0093 0.0021 0.7248 0.0112 0.0001 0.0274 0.0023 0.0015 0.1011 0.0061 0.0119 0.0068 0.0215 0.0040 0.0001 0.0015 0.0039 4 0.0625 0.0011 0.2413 0.2170 0.0029 0.0446 0.0069 0.0135 0.0740 0.0056 0.0131 0.0155 0.0011 0.1115 0.0252 0.0665 0.0751 0.0203 0.0009 0.0016 5 0.0402 0.0003 0.0530 0.1103 0.0101 0.0062 0.0100 0.0432 0.0883 0.0289 0.0045 0.0530 0.0813 0.0627 0.0529 0.0981 0.1879 0.0562 0.0053 0.0075 6 0.0966 0.0049 0.0172 0.0016 0.0868 0.0275 0.0055 0.1322 0.0117 0.1261 0.0077 0.0064 0.0003 0.0127 0.0081 0.0144 0.0212 0.3007 0.0104 0.1081 7 0.0337 0.0193 0.0490 0.1663 0.0135 0.0236 0.0261 0.0429 0.0470 0.0358 0.0117 0.0374 0.0011 0.0302 0.0729 0.1026 0.1979 0.0639 0.0062 0.0188 8 0.0740 0.0076 0.0000 0.0017 0.2068 0.0051 0.0009 0.1652 0.0000 0.2217 0.0173 0.0000 0.0028 0.0008 0.0009 0.0051 0.0049 0.2051 0.0010 0.0792 9 0.0244 0.0016 0.0360 0.0939 0.0243 0.0041 0.0188 0.0716 0.0639 0.0674 0.0092 0.0563 0.0462 0.0487 0.0933 0.0853 0.1777 0.0460 0.0012 0.0300 10 0.0743 0.2242 0.0000 0.0139 0.1230 0.0467 0.0000 0.1092 0.0044 0.0564 0.0146 0.0007 0.0260 0.0031 0.0018 0.0331 0.0281 0.2237 0.0044 0.0124 11 0.0331 0.0142 0.0390 0.0799 0.0085 0.0119 0.0177 0.0364 0.1227 0.0369 0.0113 0.0443 0.0698 0.0608 0.0886 0.0907 0.1465 0.0613 0.0044 0.0221 12 0.1806 0.0127 0.0079 0.0201 0.0719 0.0396 0.0116 0.0852 0.0077 0.0971 0.0094 0.0774 0.0373 0.0044 0.0193 0.0615 0.0397 0.1841 0.0009 0.0317 13 0.0662 0.0218 0.0696 0.0558 0.0155 0.0527 0.0221 0.0268 0.0776 0.0291 0.0063 0.1110 0.0897 0.0307 0.0338 0.1379 0.0944 0.0278 0.0064 0.0249 14 0.0473 0.0015 0.1511 0.0393 0.0475 0.1646 0.0366 0.0178 0.0619 0.0370 0.0066 0.0625 0.0252 0.0522 0.0351 0.0776 0.0242 0.0226 0.0061 0.0833 CLUSTER 11176 11 15 2 FROM 11176.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.40 PSEUDOCOUNT 0.2000 LINEARFIT -5.46789 0.07367 0.49994 1.00000 COVARWEIGHT 0.00000 PARADIGM 2ak3 A 165 ANGLES 0 -58.48 -42.30 178.09 1 -64.78 -47.10 -179.03 2 -61.72 -47.62 179.78 3 -54.47 -41.24 179.64 4 -63.33 -46.46 176.88 5 -60.24 -39.11 -177.78 6 -72.58 -43.81 178.20 7 -62.67 -38.88 176.21 8 -64.40 -47.24 174.73 9 -55.48 -50.60 178.61 10 -55.33 -42.45 -175.20 PROFILE 0 0.0804 0.0114 0.0729 0.0805 0.0374 0.0430 0.0199 0.0565 0.0569 0.1077 0.0261 0.0448 0.0333 0.0452 0.0503 0.0704 0.0630 0.0612 0.0118 0.0273 1 0.0859 0.0105 0.0715 0.0979 0.0299 0.0379 0.0198 0.0515 0.0689 0.0967 0.0211 0.0425 0.0408 0.0526 0.0590 0.0662 0.0563 0.0552 0.0105 0.0253 2 0.0997 0.0049 0.0805 0.1493 0.0165 0.0358 0.0204 0.0334 0.0925 0.0621 0.0147 0.0424 0.0373 0.0706 0.0735 0.0577 0.0442 0.0406 0.0061 0.0175 3 0.1050 0.0096 0.0642 0.1243 0.0330 0.0292 0.0220 0.0554 0.0723 0.1009 0.0237 0.0355 0.0103 0.0631 0.0622 0.0464 0.0452 0.0598 0.0116 0.0263 4 0.1049 0.0150 0.0303 0.0697 0.0514 0.0247 0.0179 0.0915 0.0572 0.1573 0.0345 0.0226 0.0047 0.0500 0.0570 0.0329 0.0397 0.0891 0.0149 0.0347 5 0.1039 0.0099 0.0509 0.0969 0.0282 0.0267 0.0177 0.0673 0.0865 0.1170 0.0251 0.0379 0.0083 0.0633 0.0797 0.0438 0.0396 0.0646 0.0090 0.0238 6 0.1134 0.0069 0.0668 0.1230 0.0214 0.0288 0.0233 0.0391 0.1002 0.0790 0.0193 0.0458 0.0104 0.0733 0.0876 0.0505 0.0444 0.0379 0.0079 0.0210 7 0.1178 0.0129 0.0303 0.0718 0.0520 0.0220 0.0191 0.0891 0.0608 0.1567 0.0343 0.0256 0.0037 0.0462 0.0552 0.0354 0.0387 0.0774 0.0152 0.0359 8 0.1038 0.0142 0.0233 0.0627 0.0505 0.0209 0.0166 0.1036 0.0592 0.1783 0.0361 0.0238 0.0027 0.0427 0.0546 0.0336 0.0347 0.0884 0.0131 0.0373 9 0.1039 0.0088 0.0607 0.1171 0.0190 0.0294 0.0217 0.0466 0.1016 0.0908 0.0215 0.0472 0.0082 0.0692 0.0874 0.0528 0.0415 0.0453 0.0064 0.0210 10 0.1135 0.0086 0.0531 0.1090 0.0319 0.0267 0.0233 0.0514 0.0903 0.1031 0.0228 0.0418 0.0069 0.0617 0.0742 0.0511 0.0426 0.0464 0.0122 0.0292 11 0.1118 0.0167 0.0209 0.0608 0.0549 0.0184 0.0191 0.0953 0.0556 0.1861 0.0377 0.0221 0.0028 0.0411 0.0480 0.0354 0.0336 0.0804 0.0165 0.0426 12 0.0998 0.0139 0.0378 0.0793 0.0397 0.0240 0.0198 0.0708 0.0810 0.1488 0.0300 0.0367 0.0059 0.0539 0.0672 0.0486 0.0381 0.0631 0.0103 0.0313 13 0.0991 0.0061 0.0658 0.1163 0.0152 0.0578 0.0238 0.0292 0.1134 0.0648 0.0157 0.0583 0.0135 0.0705 0.0841 0.0674 0.0461 0.0315 0.0046 0.0168 14 0.0951 0.0100 0.0487 0.0866 0.0334 0.0534 0.0271 0.0523 0.0846 0.1110 0.0234 0.0474 0.0167 0.0554 0.0662 0.0562 0.0410 0.0494 0.0099 0.0321 CLUSTER 11317 11 15 2 FROM 11317.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 44.00 DMECUT 1.54 PSEUDOCOUNT 0.2000 LINEARFIT -5.72958 0.07154 0.49999 1.00000 COVARWEIGHT 0.00000 PARADIGM 1lcp A 181 ANGLES 0 -61.55 -44.97 179.91 1 -64.86 -42.54 179.80 2 -58.57 -47.56 -179.09 3 -60.09 -41.27 -179.95 4 -68.45 -37.70 179.37 5 -68.74 -43.40 178.67 6 -63.29 -41.78 179.05 7 -55.42 -51.14 -179.44 8 -63.41 -39.63 179.43 9 -67.67 -42.73 179.59 10 -64.06 -44.01 179.80 PROFILE 0 0.0815 0.0095 0.0782 0.0896 0.0338 0.0437 0.0197 0.0532 0.0603 0.1005 0.0245 0.0465 0.0331 0.0476 0.0512 0.0712 0.0620 0.0572 0.0117 0.0248 1 0.0841 0.0116 0.0679 0.0841 0.0352 0.0360 0.0191 0.0586 0.0617 0.1080 0.0234 0.0423 0.0362 0.0480 0.0534 0.0665 0.0611 0.0633 0.0116 0.0278 2 0.0969 0.0056 0.0735 0.1427 0.0191 0.0340 0.0201 0.0398 0.0906 0.0724 0.0166 0.0393 0.0391 0.0696 0.0729 0.0543 0.0418 0.0465 0.0067 0.0186 3 0.1055 0.0076 0.0780 0.1470 0.0224 0.0320 0.0222 0.0409 0.0847 0.0750 0.0188 0.0405 0.0127 0.0703 0.0700 0.0520 0.0463 0.0450 0.0088 0.0203 4 0.1082 0.0142 0.0353 0.0767 0.0502 0.0231 0.0192 0.0887 0.0535 0.1541 0.0338 0.0225 0.0045 0.0513 0.0538 0.0334 0.0409 0.0873 0.0143 0.0351 5 0.1027 0.0116 0.0383 0.0790 0.0380 0.0239 0.0158 0.0853 0.0748 0.1468 0.0302 0.0300 0.0055 0.0559 0.0706 0.0365 0.0367 0.0803 0.0104 0.0279 6 0.1070 0.0062 0.0698 0.1323 0.0143 0.0286 0.0221 0.0364 0.1093 0.0712 0.0183 0.0491 0.0087 0.0768 0.0944 0.0525 0.0433 0.0372 0.0050 0.0172 7 0.1214 0.0106 0.0412 0.0912 0.0430 0.0254 0.0212 0.0691 0.0740 0.1276 0.0281 0.0317 0.0047 0.0562 0.0668 0.0408 0.0419 0.0606 0.0140 0.0305 8 0.1104 0.0155 0.0151 0.0508 0.0582 0.0198 0.0156 0.1144 0.0466 0.1965 0.0393 0.0179 0.0018 0.0366 0.0441 0.0299 0.0333 0.0974 0.0159 0.0409 9 0.1026 0.0115 0.0503 0.1007 0.0260 0.0268 0.0198 0.0627 0.0905 0.1193 0.0263 0.0419 0.0052 0.0627 0.0789 0.0465 0.0382 0.0575 0.0082 0.0243 10 0.1074 0.0060 0.0640 0.1271 0.0210 0.0283 0.0243 0.0369 0.1077 0.0775 0.0179 0.0495 0.0072 0.0711 0.0859 0.0552 0.0442 0.0353 0.0093 0.0241 11 0.1153 0.0148 0.0270 0.0713 0.0501 0.0204 0.0201 0.0867 0.0617 0.1698 0.0353 0.0246 0.0028 0.0452 0.0511 0.0401 0.0356 0.0729 0.0153 0.0398 12 0.1014 0.0161 0.0261 0.0634 0.0470 0.0205 0.0201 0.0847 0.0687 0.1782 0.0348 0.0307 0.0038 0.0460 0.0593 0.0416 0.0351 0.0737 0.0123 0.0364 13 0.0946 0.0068 0.0636 0.1135 0.0169 0.0620 0.0223 0.0326 0.1120 0.0702 0.0167 0.0571 0.0132 0.0704 0.0832 0.0643 0.0445 0.0339 0.0042 0.0179 14 0.0965 0.0084 0.0551 0.0971 0.0262 0.0504 0.0270 0.0444 0.0945 0.0953 0.0207 0.0515 0.0178 0.0606 0.0721 0.0604 0.0427 0.0434 0.0092 0.0267 CLUSTER 11386 11 15 2 FROM 11386.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 100.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -5.01298 0.06928 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1edg _ 147 ANGLES 0 -64.39 -40.43 178.16 1 -59.81 -47.65 179.20 2 -56.82 -44.94 179.16 3 -64.35 -41.37 179.66 4 -61.74 -47.04 178.60 5 -58.79 -46.43 -179.90 6 -61.49 -46.05 -179.68 7 -62.32 -44.68 -179.91 8 -63.51 -37.94 -179.21 9 -96.18 23.80 178.84 10 -71.63 152.21 179.34 PROFILE 0 0.0815 0.0139 0.0657 0.0664 0.0412 0.0430 0.0205 0.0619 0.0531 0.1149 0.0278 0.0417 0.0377 0.0423 0.0493 0.0688 0.0609 0.0657 0.0130 0.0306 1 0.0884 0.0089 0.0756 0.1171 0.0233 0.0436 0.0200 0.0412 0.0805 0.0772 0.0174 0.0463 0.0447 0.0593 0.0646 0.0658 0.0506 0.0462 0.0079 0.0215 2 0.1010 0.0057 0.0854 0.1511 0.0178 0.0434 0.0214 0.0299 0.0900 0.0554 0.0145 0.0456 0.0320 0.0710 0.0692 0.0585 0.0473 0.0358 0.0070 0.0179 3 0.1062 0.0144 0.0459 0.0878 0.0484 0.0276 0.0209 0.0785 0.0539 0.1373 0.0316 0.0281 0.0079 0.0489 0.0509 0.0390 0.0441 0.0778 0.0162 0.0347 4 0.1003 0.0146 0.0284 0.0623 0.0496 0.0275 0.0175 0.0926 0.0605 0.1595 0.0341 0.0243 0.0061 0.0475 0.0617 0.0348 0.0390 0.0891 0.0155 0.0351 5 0.1005 0.0069 0.0703 0.1256 0.0155 0.0324 0.0216 0.0396 0.1056 0.0728 0.0171 0.0481 0.0130 0.0758 0.0913 0.0537 0.0448 0.0423 0.0063 0.0169 6 0.1172 0.0097 0.0549 0.1077 0.0337 0.0285 0.0239 0.0512 0.0861 0.0948 0.0217 0.0399 0.0103 0.0643 0.0734 0.0480 0.0451 0.0474 0.0131 0.0291 7 0.1138 0.0170 0.0142 0.0446 0.0664 0.0190 0.0169 0.1156 0.0393 0.2011 0.0411 0.0172 0.0027 0.0317 0.0367 0.0276 0.0343 0.0994 0.0185 0.0430 8 0.0976 0.0127 0.0377 0.0800 0.0376 0.0254 0.0189 0.0821 0.0755 0.1471 0.0298 0.0348 0.0056 0.0520 0.0689 0.0408 0.0367 0.0747 0.0106 0.0314 9 0.1034 0.0059 0.0730 0.1346 0.0131 0.0328 0.0246 0.0281 0.1129 0.0596 0.0150 0.0543 0.0118 0.0758 0.0930 0.0606 0.0465 0.0306 0.0060 0.0181 10 0.1131 0.0126 0.0369 0.0822 0.0462 0.0245 0.0240 0.0717 0.0696 0.1411 0.0278 0.0331 0.0057 0.0503 0.0597 0.0445 0.0401 0.0621 0.0166 0.0384 11 0.1023 0.0180 0.0200 0.0473 0.0599 0.0206 0.0214 0.1018 0.0497 0.1981 0.0388 0.0258 0.0039 0.0337 0.0451 0.0348 0.0320 0.0859 0.0151 0.0457 12 0.0970 0.0101 0.0568 0.0997 0.0264 0.0319 0.0218 0.0462 0.1007 0.0949 0.0218 0.0480 0.0223 0.0631 0.0780 0.0609 0.0432 0.0474 0.0066 0.0230 13 0.0978 0.0067 0.0686 0.1138 0.0180 0.0536 0.0254 0.0295 0.1051 0.0664 0.0166 0.0584 0.0204 0.0679 0.0775 0.0690 0.0474 0.0318 0.0062 0.0198 14 0.0916 0.0121 0.0404 0.0691 0.0428 0.0592 0.0278 0.0630 0.0702 0.1340 0.0267 0.0419 0.0208 0.0451 0.0552 0.0499 0.0386 0.0587 0.0120 0.0409 CLUSTER 11390 11 15 2 FROM 11390.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 108.00 DMECUT 2.44 PSEUDOCOUNT 0.2000 LINEARFIT -7.12064 0.04760 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1gln _ 407 ANGLES 0 -98.86 78.06 179.09 1 -122.02 157.47 179.92 2 -60.88 -43.04 179.53 3 -49.36 -59.44 178.24 4 -57.43 -52.17 -179.12 5 -56.57 -46.30 178.60 6 -62.37 -52.08 -178.69 7 -56.46 -40.77 179.39 8 -60.15 -49.17 -179.26 9 -65.89 -40.12 178.35 10 -64.42 -33.66 178.69 PROFILE 0 0.0643 0.0090 0.0526 0.0694 0.0273 0.0886 0.0256 0.0378 0.0975 0.0715 0.0213 0.0471 0.0564 0.0392 0.0698 0.0643 0.0582 0.0611 0.0129 0.0260 1 0.0645 0.0119 0.0653 0.0667 0.0384 0.1063 0.0263 0.0358 0.0736 0.0562 0.0128 0.0585 0.0641 0.0380 0.0504 0.0803 0.0622 0.0536 0.0050 0.0299 2 0.0541 0.0140 0.0215 0.0221 0.0711 0.0291 0.0124 0.1211 0.0325 0.2278 0.0493 0.0196 0.0448 0.0145 0.0274 0.0282 0.0383 0.1106 0.0278 0.0338 3 0.0239 0.0026 0.1633 0.0404 0.0026 0.0341 0.0099 0.0028 0.0334 0.0116 0.0025 0.1034 0.0823 0.0163 0.0151 0.2390 0.2047 0.0065 0.0018 0.0038 4 0.0844 0.0031 0.0768 0.1256 0.0336 0.0258 0.0094 0.0420 0.0847 0.0739 0.0137 0.0248 0.1184 0.0398 0.0615 0.0467 0.0314 0.0609 0.0155 0.0283 5 0.1024 0.0043 0.1457 0.2810 0.0040 0.0343 0.0140 0.0081 0.0845 0.0144 0.0043 0.0357 0.0182 0.0644 0.0414 0.0755 0.0397 0.0183 0.0030 0.0069 6 0.0700 0.0054 0.1325 0.2461 0.0150 0.0245 0.0201 0.0258 0.0607 0.0418 0.0144 0.0371 0.0054 0.1052 0.0329 0.0469 0.0523 0.0426 0.0082 0.0131 7 0.0932 0.0135 0.0072 0.0157 0.0794 0.0059 0.0040 0.1520 0.0471 0.2310 0.0393 0.0050 0.0018 0.0277 0.0532 0.0104 0.0223 0.1315 0.0255 0.0341 8 0.0921 0.0037 0.0673 0.1241 0.0156 0.0192 0.0190 0.0529 0.1252 0.0847 0.0237 0.0386 0.0071 0.0747 0.0853 0.0387 0.0370 0.0609 0.0098 0.0204 9 0.1390 0.0036 0.0657 0.1465 0.0131 0.0232 0.0176 0.0239 0.1321 0.0389 0.0117 0.0454 0.0100 0.0789 0.1018 0.0540 0.0476 0.0197 0.0092 0.0180 10 0.1026 0.0108 0.0094 0.0332 0.0899 0.0126 0.0156 0.1109 0.0328 0.2339 0.0550 0.0111 0.0005 0.0242 0.0353 0.0138 0.0277 0.0874 0.0382 0.0549 11 0.0960 0.0270 0.0102 0.0358 0.0604 0.0189 0.0089 0.1302 0.0528 0.2297 0.0419 0.0137 0.0022 0.0259 0.0436 0.0243 0.0261 0.0953 0.0166 0.0407 12 0.0964 0.0058 0.0752 0.1406 0.0079 0.0304 0.0192 0.0236 0.1480 0.0444 0.0103 0.0592 0.0076 0.0732 0.1054 0.0659 0.0450 0.0262 0.0059 0.0097 13 0.1032 0.0045 0.0603 0.1177 0.0331 0.0411 0.0243 0.0380 0.1033 0.0791 0.0187 0.0463 0.0109 0.0582 0.0793 0.0634 0.0434 0.0353 0.0110 0.0289 14 0.0967 0.0225 0.0218 0.0279 0.0653 0.0460 0.0256 0.0970 0.0352 0.1980 0.0392 0.0288 0.0129 0.0235 0.0254 0.0298 0.0312 0.0997 0.0247 0.0488 CLUSTER 11506 11 15 2 FROM 11506.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 2.40 PSEUDOCOUNT 0.2000 LINEARFIT -10.98019 0.04716 0.46364 1.00000 COVARWEIGHT 0.00000 PARADIGM 1bnc B 20 ANGLES 0 -64.97 -32.29 179.25 1 -66.41 -57.92 -179.80 2 -43.15 -49.24 -179.63 3 -55.80 -33.63 -174.74 4 -87.44 -16.05 -174.51 5 85.62 38.78 178.91 6 -109.20 136.37 -178.02 7 -78.68 146.42 -176.53 8 -114.34 147.93 176.62 9 -127.40 121.35 -178.28 10 -113.29 118.23 177.03 PROFILE 0 0.1168 0.0173 0.0097 0.0387 0.0300 0.0106 0.0102 0.1680 0.0502 0.1630 0.0332 0.0085 0.0086 0.0301 0.0419 0.0255 0.0269 0.1721 0.0033 0.0355 1 0.1129 0.0011 0.1161 0.1749 0.0081 0.0201 0.0092 0.0105 0.1423 0.0362 0.0097 0.0468 0.0086 0.0790 0.1091 0.0477 0.0387 0.0171 0.0023 0.0098 2 0.1479 0.0040 0.0144 0.0715 0.0407 0.0182 0.0159 0.0723 0.0863 0.1383 0.0242 0.0097 0.0129 0.0360 0.0777 0.0244 0.0364 0.0633 0.0591 0.0468 3 0.3101 0.0647 0.0017 0.0012 0.0713 0.0168 0.0016 0.0524 0.0068 0.3185 0.0316 0.0025 0.0014 0.0029 0.0128 0.0168 0.0062 0.0517 0.0129 0.0161 4 0.1064 0.0014 0.0383 0.1204 0.0036 0.0108 0.0470 0.0385 0.1820 0.0554 0.0108 0.0374 0.0014 0.0736 0.1455 0.0388 0.0493 0.0284 0.0040 0.0070 5 0.1538 0.0005 0.0929 0.2060 0.0025 0.0319 0.0083 0.0060 0.1566 0.0182 0.0076 0.0442 0.0113 0.0891 0.0706 0.0711 0.0186 0.0068 0.0008 0.0031 6 0.1269 0.0063 0.0115 0.0507 0.0318 0.0130 0.0778 0.0169 0.0996 0.1387 0.0201 0.0854 0.0038 0.0681 0.0866 0.0463 0.0320 0.0258 0.0052 0.0535 7 0.0185 0.0006 0.0588 0.0130 0.0015 0.6740 0.0102 0.0018 0.0504 0.0014 0.0002 0.0925 0.0012 0.0215 0.0302 0.0151 0.0032 0.0015 0.0006 0.0037 8 0.0967 0.0100 0.0025 0.0020 0.0800 0.0255 0.0156 0.2072 0.0312 0.1798 0.0474 0.0028 0.0023 0.0031 0.0129 0.0092 0.0107 0.1630 0.0230 0.0755 9 0.0607 0.0013 0.0682 0.1188 0.0070 0.0291 0.0371 0.0260 0.1228 0.0247 0.0046 0.0425 0.1515 0.0374 0.0786 0.0707 0.0649 0.0300 0.0026 0.0214 10 0.0518 0.0367 0.0006 0.0055 0.0576 0.0053 0.0048 0.1424 0.0010 0.1194 0.0176 0.0031 0.0531 0.0013 0.0034 0.0155 0.0429 0.3712 0.0204 0.0463 11 0.0431 0.0102 0.0287 0.0443 0.0541 0.0317 0.0253 0.2042 0.0363 0.0955 0.0181 0.0220 0.0306 0.0211 0.0404 0.0357 0.0554 0.1458 0.0098 0.0478 12 0.1215 0.0224 0.0283 0.0319 0.0630 0.0281 0.0122 0.1148 0.0282 0.1446 0.0211 0.0188 0.0492 0.0131 0.0318 0.0421 0.0403 0.1542 0.0039 0.0306 13 0.0862 0.0337 0.0959 0.0703 0.0378 0.0455 0.0311 0.0849 0.0131 0.0847 0.0113 0.0238 0.0433 0.0151 0.0186 0.0580 0.0622 0.1171 0.0200 0.0472 14 0.0913 0.0266 0.0784 0.0868 0.0235 0.0699 0.0271 0.0454 0.0396 0.0462 0.0145 0.0464 0.0693 0.0132 0.0226 0.0828 0.0973 0.0795 0.0290 0.0105 CLUSTER 12001 12 16 2 FROM 12001.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 79.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -9.74496 0.03841 0.44950 1.00000 COVARWEIGHT 0.00000 PARADIGM 1gky _ 51 ANGLES 0 -103.07 111.19 -177.43 1 -88.91 116.52 -170.94 2 -123.89 158.23 174.14 3 -70.12 168.75 170.61 4 -63.75 -37.95 177.03 5 -65.67 -40.12 172.84 6 -65.57 -42.89 -179.49 7 -63.95 -39.05 175.06 8 -62.98 -34.96 -179.36 9 -68.89 -40.43 175.36 10 -59.61 -42.23 172.91 11 -57.94 -57.04 -178.41 PROFILE 0 0.0692 0.0050 0.0892 0.0793 0.0644 0.1008 0.0190 0.0447 0.0931 0.0551 0.0260 0.0513 0.0247 0.0491 0.0484 0.0666 0.0342 0.0389 0.0010 0.0401 1 0.0617 0.0094 0.0852 0.0300 0.0572 0.1039 0.0196 0.0562 0.0900 0.0508 0.0067 0.0260 0.0552 0.0466 0.0678 0.0515 0.0437 0.0889 0.0037 0.0457 2 0.0658 0.0038 0.0130 0.0480 0.0222 0.0574 0.0195 0.0830 0.1378 0.0763 0.0105 0.0096 0.0479 0.0512 0.1330 0.0269 0.0414 0.0813 0.0314 0.0399 3 0.0522 0.0086 0.0648 0.0755 0.0373 0.0156 0.0242 0.0294 0.1163 0.0424 0.0060 0.0543 0.1342 0.0351 0.0400 0.0836 0.0925 0.0390 0.0033 0.0456 4 0.0256 0.0008 0.0039 0.0039 0.0680 0.0008 0.0014 0.1836 0.0054 0.3540 0.0357 0.0005 0.0632 0.0009 0.0003 0.0012 0.0019 0.1702 0.0502 0.0286 5 0.0192 0.0001 0.0947 0.0164 0.0003 0.0274 0.0193 0.0038 0.0189 0.0031 0.0003 0.0713 0.0612 0.0087 0.0165 0.3107 0.3205 0.0056 0.0000 0.0019 6 0.0821 0.0003 0.1222 0.1619 0.0160 0.0210 0.0151 0.0255 0.1083 0.0332 0.0062 0.0174 0.1162 0.0567 0.0938 0.0643 0.0275 0.0212 0.0019 0.0092 7 0.0803 0.0000 0.1348 0.4537 0.0047 0.0282 0.0121 0.0055 0.0879 0.0059 0.0002 0.0212 0.0065 0.0582 0.0197 0.0478 0.0181 0.0070 0.0001 0.0080 8 0.0508 0.0005 0.1337 0.3476 0.0069 0.0172 0.0039 0.0313 0.0495 0.0240 0.0165 0.0296 0.0012 0.1399 0.0074 0.0363 0.0399 0.0243 0.0295 0.0101 9 0.0949 0.0029 0.0001 0.0221 0.0532 0.0003 0.0054 0.1677 0.0235 0.2415 0.0713 0.0012 0.0016 0.0245 0.0176 0.0100 0.0111 0.1627 0.0636 0.0249 10 0.1100 0.0072 0.0774 0.1488 0.0196 0.0101 0.0099 0.0337 0.1498 0.0682 0.0278 0.0458 0.0014 0.0925 0.0696 0.0341 0.0274 0.0384 0.0199 0.0084 11 0.1612 0.0010 0.0523 0.1822 0.0147 0.0171 0.0140 0.0121 0.1340 0.0251 0.0112 0.0289 0.0009 0.1029 0.1004 0.0479 0.0398 0.0240 0.0047 0.0256 12 0.0271 0.0237 0.0192 0.0201 0.0540 0.0016 0.0003 0.1725 0.0321 0.3883 0.0573 0.0060 0.0009 0.0270 0.0043 0.0132 0.0103 0.1083 0.0046 0.0293 13 0.0666 0.0296 0.0348 0.0351 0.0443 0.0088 0.0221 0.0979 0.0788 0.1942 0.0563 0.0089 0.0024 0.0278 0.0450 0.0223 0.0414 0.1579 0.0072 0.0186 14 0.0794 0.0072 0.0741 0.2034 0.0108 0.0380 0.0205 0.0122 0.1553 0.0310 0.0031 0.0522 0.0034 0.0754 0.0719 0.0881 0.0347 0.0247 0.0000 0.0147 15 0.1113 0.0034 0.0523 0.0798 0.0660 0.0673 0.0144 0.0419 0.1244 0.1231 0.0271 0.0253 0.0037 0.0314 0.1016 0.0280 0.0241 0.0318 0.0148 0.0285 CLUSTER 12010 12 16 2 FROM 12010.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 100.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -22.63411 0.08749 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1obp A 135 ANGLES 0 -57.09 -43.10 -179.04 1 -61.49 -38.13 179.69 2 -70.89 -42.61 179.18 3 -54.97 -38.55 -178.88 4 -87.87 9.76 178.38 5 63.26 33.34 -179.94 6 -92.51 132.69 179.64 7 -75.91 138.00 178.66 8 -53.53 -28.37 178.84 9 -65.87 -19.96 -179.44 10 -98.77 23.87 175.32 11 -116.96 135.63 -179.43 PROFILE 0 0.0986 0.0034 0.0416 0.0979 0.0111 0.0362 0.0101 0.0408 0.1669 0.0709 0.0213 0.0287 0.0242 0.0403 0.1620 0.0503 0.0315 0.0532 0.0042 0.0069 1 0.1244 0.0006 0.0966 0.1726 0.0081 0.0249 0.0223 0.0329 0.0979 0.0524 0.0109 0.0392 0.0153 0.0841 0.0708 0.0471 0.0304 0.0438 0.0050 0.0205 2 0.1001 0.0158 0.0013 0.0303 0.0641 0.0022 0.0017 0.1883 0.0085 0.3014 0.0243 0.0018 0.0007 0.0076 0.0417 0.0063 0.0350 0.1519 0.0078 0.0094 3 0.3019 0.0586 0.0001 0.0097 0.0431 0.0341 0.0029 0.0338 0.0223 0.2145 0.0577 0.0050 0.0020 0.0205 0.0427 0.0677 0.0262 0.0282 0.0018 0.0271 4 0.0892 0.0004 0.0741 0.1721 0.0054 0.0246 0.0071 0.0203 0.1755 0.0408 0.0074 0.0646 0.0043 0.0612 0.1375 0.0619 0.0292 0.0221 0.0002 0.0022 5 0.1176 0.0015 0.0348 0.1636 0.0111 0.0179 0.0318 0.0475 0.1395 0.0695 0.0186 0.0305 0.0057 0.0741 0.0933 0.0438 0.0471 0.0349 0.0016 0.0156 6 0.1220 0.0136 0.0033 0.0289 0.0772 0.0077 0.0443 0.0331 0.0318 0.3169 0.0457 0.0256 0.0036 0.0390 0.0433 0.0306 0.0357 0.0458 0.0088 0.0432 7 0.0160 0.0010 0.0632 0.0457 0.0007 0.6017 0.0126 0.0000 0.0593 0.0025 0.0004 0.1116 0.0027 0.0284 0.0136 0.0291 0.0018 0.0054 0.0002 0.0041 8 0.0473 0.0203 0.0071 0.0054 0.0650 0.0068 0.0034 0.2318 0.0172 0.1987 0.0484 0.0016 0.0001 0.0049 0.0088 0.0118 0.0404 0.2317 0.0079 0.0413 9 0.0379 0.0012 0.1469 0.0460 0.0012 0.0322 0.0102 0.0024 0.0843 0.0125 0.0020 0.0593 0.1531 0.0122 0.0185 0.2459 0.1258 0.0078 0.0000 0.0005 10 0.0648 0.0024 0.0545 0.1009 0.0096 0.0156 0.0055 0.0772 0.0960 0.0900 0.0154 0.0090 0.1499 0.0576 0.0750 0.0361 0.0327 0.0734 0.0101 0.0244 11 0.1117 0.0010 0.0978 0.2257 0.0060 0.0378 0.0122 0.0099 0.0961 0.0230 0.0041 0.0443 0.0235 0.0464 0.0431 0.1427 0.0413 0.0167 0.0104 0.0064 12 0.0873 0.0034 0.1391 0.1764 0.0067 0.0110 0.0282 0.0149 0.0652 0.0380 0.0161 0.0367 0.0062 0.1088 0.0462 0.0565 0.0991 0.0390 0.0128 0.0084 13 0.0852 0.0038 0.0008 0.0021 0.0498 0.0050 0.0066 0.2542 0.0033 0.2239 0.0337 0.0016 0.0011 0.0039 0.0129 0.0061 0.0339 0.2429 0.0081 0.0211 14 0.0978 0.0038 0.0514 0.0748 0.0250 0.0394 0.0221 0.0684 0.0604 0.0778 0.0180 0.0345 0.0209 0.0404 0.0594 0.0594 0.0519 0.1057 0.0271 0.0617 15 0.1127 0.0035 0.0505 0.0888 0.0114 0.0573 0.0185 0.0368 0.0947 0.0522 0.0068 0.0636 0.0200 0.0628 0.1053 0.0544 0.0352 0.0849 0.0024 0.0381 CLUSTER 12016 12 16 2 FROM 12016.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 96.00 DMECUT 2.40 PSEUDOCOUNT 0.2000 LINEARFIT -19.95258 0.09260 0.49999 1.00000 COVARWEIGHT 0.00000 PARADIGM 1bnc B 21 ANGLES 0 -59.32 -46.92 176.92 1 -57.83 -49.72 179.37 2 -56.62 -32.18 -179.92 3 -78.97 -13.00 179.88 4 79.90 29.96 -177.42 5 -105.14 170.09 -177.52 6 -114.27 85.34 179.84 7 -74.52 129.13 174.92 8 -106.88 112.37 -177.20 9 -103.07 160.92 176.43 10 -119.80 143.30 -179.82 11 -145.75 164.42 -179.70 PROFILE 0 0.1056 0.0011 0.1118 0.1691 0.0104 0.0169 0.0136 0.0224 0.1346 0.0378 0.0187 0.0396 0.0066 0.0826 0.1117 0.0473 0.0382 0.0201 0.0025 0.0092 1 0.1345 0.0083 0.0169 0.0651 0.0423 0.0189 0.0112 0.0802 0.0744 0.1532 0.0292 0.0153 0.0075 0.0296 0.0691 0.0196 0.0302 0.0718 0.0684 0.0543 2 0.3101 0.0791 0.0003 0.0008 0.0602 0.0290 0.0013 0.0613 0.0127 0.2892 0.0348 0.0026 0.0014 0.0035 0.0063 0.0151 0.0094 0.0615 0.0050 0.0165 3 0.1129 0.0015 0.0417 0.0996 0.0035 0.0113 0.0495 0.0343 0.1943 0.0610 0.0110 0.0315 0.0015 0.0733 0.1474 0.0316 0.0436 0.0351 0.0073 0.0081 4 0.1599 0.0008 0.1043 0.1987 0.0034 0.0222 0.0119 0.0066 0.1580 0.0277 0.0060 0.0445 0.0068 0.0791 0.0763 0.0649 0.0179 0.0060 0.0007 0.0045 5 0.1160 0.0060 0.0085 0.0542 0.0418 0.0105 0.0859 0.0216 0.0990 0.1423 0.0230 0.0660 0.0020 0.0680 0.0912 0.0391 0.0317 0.0244 0.0141 0.0547 6 0.0151 0.0003 0.0553 0.0146 0.0014 0.6732 0.0104 0.0004 0.0469 0.0011 0.0011 0.0953 0.0010 0.0276 0.0320 0.0146 0.0042 0.0017 0.0004 0.0033 7 0.1196 0.0132 0.0032 0.0021 0.0941 0.0228 0.0192 0.1976 0.0223 0.1661 0.0399 0.0014 0.0021 0.0034 0.0086 0.0138 0.0070 0.1652 0.0232 0.0750 8 0.0554 0.0019 0.0811 0.1088 0.0072 0.0436 0.0306 0.0249 0.0983 0.0219 0.0050 0.0535 0.1615 0.0367 0.0794 0.0702 0.0643 0.0331 0.0025 0.0201 9 0.0543 0.0341 0.0005 0.0072 0.0567 0.0177 0.0086 0.1385 0.0043 0.1118 0.0132 0.0033 0.0367 0.0017 0.0102 0.0182 0.0488 0.3649 0.0039 0.0653 10 0.0350 0.0110 0.0477 0.0606 0.0623 0.0313 0.0277 0.2064 0.0237 0.0967 0.0178 0.0096 0.0162 0.0208 0.0302 0.0382 0.0505 0.1413 0.0093 0.0636 11 0.1043 0.0272 0.0073 0.0346 0.0637 0.0147 0.0095 0.1401 0.0226 0.1608 0.0278 0.0079 0.0410 0.0121 0.0319 0.0249 0.0382 0.1962 0.0050 0.0301 12 0.0774 0.0268 0.1113 0.0704 0.0384 0.0331 0.0431 0.1007 0.0162 0.0808 0.0126 0.0239 0.0213 0.0131 0.0321 0.0479 0.0622 0.1434 0.0023 0.0430 13 0.0789 0.0121 0.0705 0.0518 0.0377 0.0784 0.0303 0.0542 0.0301 0.0553 0.0169 0.0382 0.0722 0.0134 0.0207 0.0705 0.0966 0.1056 0.0456 0.0212 14 0.0689 0.0098 0.0725 0.0584 0.0237 0.1042 0.0641 0.0483 0.0190 0.0518 0.0227 0.0363 0.0696 0.0183 0.0386 0.0897 0.0680 0.1148 0.0016 0.0197 15 0.0984 0.0272 0.0895 0.0472 0.0338 0.0763 0.0290 0.0354 0.0627 0.0366 0.0099 0.0622 0.0683 0.0297 0.0550 0.0789 0.0650 0.0631 0.0039 0.0278 CLUSTER 12018 12 16 2 FROM 12018.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 110.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -20.41260 0.07950 0.47223 1.00000 COVARWEIGHT 0.00000 PARADIGM 7pcy _ 20 ANGLES 0 -121.30 122.85 178.38 1 -130.73 163.33 178.19 2 -86.64 160.76 178.36 3 -68.16 130.93 179.18 4 83.67 1.64 179.33 5 -81.30 136.34 179.00 6 -69.76 133.19 176.86 7 -115.52 121.54 179.06 8 -109.66 117.60 177.85 9 -99.02 118.27 -177.70 10 -115.77 119.41 -178.47 11 -64.98 120.40 -175.79 PROFILE 0 0.0503 0.0007 0.0708 0.0563 0.0260 0.0507 0.0122 0.0466 0.0565 0.0711 0.0137 0.0361 0.0603 0.0451 0.0655 0.1093 0.1161 0.0795 0.0135 0.0196 1 0.0741 0.0046 0.0204 0.0189 0.1003 0.0352 0.0285 0.1242 0.0480 0.1463 0.0323 0.0088 0.0489 0.0272 0.0300 0.0188 0.0637 0.1497 0.0014 0.0188 2 0.0347 0.0006 0.0698 0.0942 0.0321 0.0443 0.0258 0.0317 0.0798 0.0394 0.0235 0.0550 0.0184 0.0532 0.0659 0.0746 0.1248 0.0791 0.0001 0.0531 3 0.0856 0.0190 0.0000 0.0021 0.0538 0.0496 0.0006 0.1903 0.0130 0.2659 0.0362 0.0000 0.0222 0.0061 0.0013 0.0051 0.0192 0.1970 0.0052 0.0277 4 0.0818 0.0014 0.0182 0.1139 0.0065 0.0456 0.0304 0.0088 0.1910 0.0355 0.0027 0.0604 0.1110 0.0496 0.1008 0.0777 0.0334 0.0239 0.0013 0.0060 5 0.1366 0.0050 0.0188 0.1244 0.0046 0.0217 0.0027 0.0281 0.0971 0.0476 0.0147 0.0066 0.2622 0.0365 0.0208 0.0327 0.0157 0.1130 0.0004 0.0110 6 0.0227 0.0000 0.0382 0.0127 0.0017 0.7877 0.0053 0.0000 0.0144 0.0022 0.0009 0.0685 0.0016 0.0133 0.0087 0.0123 0.0041 0.0001 0.0009 0.0048 7 0.0463 0.0025 0.2935 0.1918 0.0055 0.0420 0.0048 0.0124 0.0317 0.0018 0.0209 0.0205 0.0010 0.0941 0.0081 0.0950 0.1037 0.0217 0.0015 0.0014 8 0.0306 0.0014 0.0330 0.1213 0.0189 0.0101 0.0151 0.0942 0.0718 0.0448 0.0111 0.0336 0.0316 0.0731 0.0630 0.0997 0.1703 0.0629 0.0052 0.0085 9 0.0773 0.0042 0.0048 0.0014 0.0586 0.0231 0.0004 0.1582 0.0173 0.1869 0.0092 0.0024 0.0012 0.0055 0.0162 0.0082 0.0272 0.3342 0.0048 0.0590 10 0.0250 0.0070 0.0396 0.1402 0.0258 0.0321 0.0212 0.0518 0.0492 0.0559 0.0187 0.0356 0.0080 0.0208 0.0889 0.0879 0.2029 0.0646 0.0062 0.0188 11 0.0711 0.0224 0.0001 0.0006 0.1769 0.0024 0.0000 0.2075 0.0000 0.1803 0.0271 0.0001 0.0056 0.0001 0.0000 0.0036 0.0170 0.2582 0.0147 0.0122 12 0.0606 0.0010 0.0409 0.0682 0.0231 0.0237 0.0130 0.0572 0.0934 0.0603 0.0068 0.0442 0.0870 0.0450 0.0549 0.0819 0.1578 0.0636 0.0031 0.0146 13 0.0522 0.1530 0.0303 0.0156 0.1121 0.0182 0.0024 0.1042 0.0171 0.0771 0.0169 0.0630 0.0638 0.0132 0.0058 0.0130 0.0406 0.1503 0.0037 0.0475 14 0.0393 0.0141 0.0582 0.0578 0.0205 0.0628 0.0160 0.0375 0.0836 0.0360 0.0091 0.0642 0.0433 0.0444 0.0856 0.0960 0.1329 0.0539 0.0052 0.0397 15 0.1590 0.0134 0.0627 0.0292 0.0538 0.0747 0.0175 0.0487 0.0183 0.0362 0.0074 0.0708 0.0353 0.0273 0.0322 0.1047 0.0379 0.1204 0.0015 0.0490 CLUSTER 12029 12 16 2 FROM 12029.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.56 PSEUDOCOUNT 0.2000 LINEARFIT -5.70512 0.06665 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 3tgl _ 121 ANGLES 0 -67.84 -36.99 -177.45 1 -64.27 -50.22 -178.38 2 -57.78 -43.40 179.91 3 -62.53 -39.58 177.14 4 -63.79 -40.29 -179.21 5 -71.28 -40.01 -179.71 6 -66.06 -33.43 179.40 7 -62.70 -44.73 179.18 8 -71.26 -38.33 -178.15 9 -68.90 -33.77 -179.63 10 -64.33 -36.95 178.65 11 -77.14 -29.93 -179.75 PROFILE 0 0.0779 0.0120 0.0757 0.0716 0.0378 0.0437 0.0194 0.0567 0.0564 0.1111 0.0257 0.0477 0.0344 0.0461 0.0487 0.0724 0.0649 0.0592 0.0120 0.0265 1 0.0841 0.0081 0.0742 0.1116 0.0271 0.0402 0.0179 0.0467 0.0773 0.0869 0.0196 0.0439 0.0449 0.0582 0.0630 0.0629 0.0502 0.0523 0.0097 0.0212 2 0.1025 0.0056 0.0877 0.1641 0.0147 0.0393 0.0184 0.0279 0.0939 0.0510 0.0115 0.0444 0.0349 0.0731 0.0686 0.0599 0.0465 0.0368 0.0053 0.0139 3 0.1007 0.0103 0.0578 0.1119 0.0392 0.0275 0.0199 0.0689 0.0647 0.1192 0.0275 0.0321 0.0082 0.0602 0.0560 0.0402 0.0437 0.0687 0.0115 0.0318 4 0.1040 0.0144 0.0249 0.0555 0.0528 0.0270 0.0165 0.0982 0.0599 0.1637 0.0339 0.0240 0.0044 0.0441 0.0572 0.0319 0.0399 0.0956 0.0162 0.0359 5 0.0976 0.0066 0.0674 0.1205 0.0178 0.0295 0.0206 0.0500 0.1052 0.0856 0.0193 0.0461 0.0107 0.0753 0.0845 0.0496 0.0411 0.0502 0.0071 0.0153 6 0.1179 0.0088 0.0630 0.1240 0.0237 0.0314 0.0232 0.0401 0.0978 0.0750 0.0173 0.0424 0.0097 0.0720 0.0806 0.0517 0.0479 0.0406 0.0102 0.0228 7 0.1188 0.0141 0.0205 0.0514 0.0613 0.0208 0.0160 0.1100 0.0461 0.1869 0.0385 0.0200 0.0029 0.0334 0.0388 0.0304 0.0396 0.0939 0.0181 0.0387 8 0.0986 0.0129 0.0293 0.0733 0.0423 0.0257 0.0187 0.0967 0.0701 0.1548 0.0324 0.0294 0.0041 0.0473 0.0606 0.0363 0.0370 0.0862 0.0121 0.0322 9 0.1015 0.0058 0.0765 0.1393 0.0121 0.0344 0.0226 0.0309 0.1143 0.0585 0.0129 0.0564 0.0103 0.0767 0.0894 0.0577 0.0454 0.0339 0.0055 0.0159 10 0.1143 0.0093 0.0436 0.0960 0.0424 0.0260 0.0228 0.0651 0.0798 0.1210 0.0259 0.0345 0.0058 0.0564 0.0647 0.0452 0.0427 0.0550 0.0147 0.0347 11 0.1110 0.0198 0.0164 0.0427 0.0627 0.0179 0.0149 0.1137 0.0418 0.2136 0.0419 0.0202 0.0024 0.0287 0.0353 0.0320 0.0321 0.0907 0.0187 0.0435 12 0.0973 0.0102 0.0482 0.0961 0.0286 0.0280 0.0219 0.0565 0.1015 0.1106 0.0228 0.0443 0.0069 0.0625 0.0799 0.0533 0.0403 0.0546 0.0098 0.0267 13 0.1084 0.0065 0.0693 0.1287 0.0147 0.0340 0.0232 0.0283 0.1176 0.0582 0.0136 0.0581 0.0108 0.0751 0.0825 0.0706 0.0479 0.0304 0.0054 0.0168 14 0.0982 0.0102 0.0388 0.0781 0.0382 0.0485 0.0277 0.0612 0.0774 0.1342 0.0260 0.0450 0.0119 0.0510 0.0606 0.0497 0.0380 0.0567 0.0116 0.0369 15 0.0816 0.0128 0.0420 0.0655 0.0450 0.0830 0.0229 0.0633 0.0720 0.1310 0.0246 0.0468 0.0264 0.0448 0.0508 0.0477 0.0376 0.0534 0.0107 0.0381 CLUSTER 12031 12 16 2 FROM 12031.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 82.00 DMECUT 2.32 PSEUDOCOUNT 0.2000 LINEARFIT -25.08965 0.11012 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1tss A 32 ANGLES 0 -170.46 -176.19 178.92 1 -156.43 146.62 173.25 2 -111.85 139.47 -166.81 3 -149.96 129.83 178.95 4 -86.97 132.22 -179.27 5 -97.13 153.25 -175.04 6 -56.32 -35.09 -179.25 7 -71.76 -9.31 177.22 8 103.98 5.92 179.34 9 -93.27 164.73 179.24 10 -110.57 148.27 173.66 11 -125.08 127.58 173.91 PROFILE 0 0.0337 0.0024 0.0579 0.0284 0.0153 0.1655 0.0439 0.0447 0.0231 0.0490 0.0026 0.0548 0.0593 0.0461 0.0689 0.0985 0.1022 0.0467 0.0043 0.0527 1 0.0364 0.0171 0.0721 0.0637 0.0800 0.0849 0.0642 0.1049 0.0377 0.0400 0.0176 0.0398 0.0196 0.0200 0.0320 0.0636 0.0526 0.0501 0.0075 0.0959 2 0.0518 0.0474 0.0034 0.0172 0.0349 0.0980 0.0506 0.0706 0.0493 0.0452 0.0522 0.0715 0.0059 0.0500 0.0420 0.0650 0.0863 0.0589 0.0347 0.0651 3 0.0735 0.0024 0.0101 0.0327 0.0728 0.0188 0.0062 0.1718 0.0410 0.1445 0.0310 0.0072 0.0000 0.0065 0.0080 0.0241 0.0581 0.1670 0.0367 0.0878 4 0.1153 0.0050 0.0061 0.0500 0.0951 0.0161 0.0029 0.0884 0.0548 0.0833 0.0231 0.0244 0.0466 0.0113 0.0317 0.0532 0.0797 0.0875 0.0034 0.1221 5 0.0206 0.0102 0.0007 0.0271 0.0461 0.0251 0.0091 0.1808 0.0208 0.1798 0.0206 0.0011 0.0147 0.0123 0.0193 0.0131 0.0272 0.2450 0.0430 0.0835 6 0.0410 0.0060 0.0015 0.0688 0.0362 0.0021 0.0144 0.1092 0.0994 0.1365 0.0461 0.0044 0.0022 0.0393 0.0661 0.0111 0.0852 0.1690 0.0035 0.0579 7 0.0195 0.0330 0.3131 0.0053 0.0506 0.0500 0.0300 0.0091 0.0192 0.0936 0.0092 0.1358 0.0043 0.0267 0.0070 0.0710 0.1042 0.0022 0.0028 0.0133 8 0.0859 0.0004 0.0669 0.1075 0.0025 0.0295 0.0086 0.0087 0.1474 0.0134 0.0061 0.0415 0.1696 0.0411 0.0875 0.1215 0.0353 0.0214 0.0030 0.0023 9 0.0332 0.0041 0.3615 0.0685 0.0173 0.0212 0.0260 0.0012 0.0814 0.0304 0.0019 0.1393 0.0004 0.0617 0.0239 0.0471 0.0551 0.0054 0.0010 0.0192 10 0.0053 0.0006 0.0258 0.0139 0.0008 0.8530 0.0025 0.0000 0.0091 0.0017 0.0006 0.0334 0.0021 0.0030 0.0152 0.0181 0.0136 0.0013 0.0000 0.0002 11 0.0495 0.0006 0.0564 0.0907 0.0134 0.0255 0.0204 0.0154 0.1679 0.0278 0.0040 0.1331 0.0022 0.0632 0.0975 0.0874 0.0919 0.0395 0.0004 0.0133 12 0.0259 0.0015 0.0071 0.0157 0.0388 0.0070 0.0028 0.1225 0.0450 0.1557 0.0168 0.0122 0.0934 0.0194 0.0392 0.0244 0.1277 0.1948 0.0325 0.0177 13 0.0392 0.0158 0.0018 0.0250 0.0617 0.0067 0.0541 0.1256 0.0404 0.1761 0.0258 0.0012 0.0000 0.0623 0.0468 0.0180 0.0251 0.1773 0.0171 0.0800 14 0.0463 0.0177 0.0057 0.0389 0.0636 0.0616 0.0119 0.0820 0.0327 0.0895 0.0104 0.0195 0.0161 0.0422 0.0818 0.0344 0.1049 0.1311 0.0262 0.0836 15 0.0899 0.0082 0.0388 0.0417 0.0723 0.0824 0.0073 0.1429 0.0268 0.0757 0.0074 0.0284 0.0046 0.0297 0.0469 0.0183 0.0094 0.1493 0.0009 0.1189 CLUSTER 12046 12 16 2 FROM 12046.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.72 PSEUDOCOUNT 0.2000 LINEARFIT -6.09074 0.06179 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1hgx A 20 ANGLES 0 -59.65 -52.31 -179.01 1 -62.46 -34.65 177.92 2 -66.95 -45.92 -179.69 3 -61.51 -42.53 179.30 4 -60.78 -40.48 179.13 5 -64.73 -39.11 179.29 6 -64.47 -44.89 179.11 7 -64.04 -45.45 -179.75 8 -57.35 -38.78 179.17 9 -65.70 -42.82 -179.80 10 -65.35 -42.96 179.50 11 -63.64 -42.44 -179.85 PROFILE 0 0.0905 0.0045 0.0872 0.1418 0.0162 0.0482 0.0177 0.0321 0.0871 0.0578 0.0163 0.0501 0.0438 0.0654 0.0604 0.0681 0.0514 0.0399 0.0073 0.0141 1 0.0912 0.0066 0.0914 0.1240 0.0269 0.0358 0.0209 0.0408 0.0721 0.0755 0.0178 0.0507 0.0241 0.0601 0.0557 0.0690 0.0602 0.0473 0.0093 0.0208 2 0.0978 0.0128 0.0302 0.0700 0.0537 0.0267 0.0179 0.0864 0.0569 0.1523 0.0325 0.0214 0.0216 0.0463 0.0527 0.0343 0.0428 0.0863 0.0188 0.0386 3 0.0896 0.0071 0.0642 0.1262 0.0208 0.0306 0.0183 0.0576 0.0953 0.0969 0.0214 0.0404 0.0110 0.0690 0.0742 0.0481 0.0406 0.0605 0.0087 0.0195 4 0.1086 0.0052 0.0839 0.1555 0.0132 0.0312 0.0207 0.0289 0.1053 0.0526 0.0127 0.0475 0.0136 0.0829 0.0773 0.0564 0.0500 0.0351 0.0052 0.0141 5 0.1181 0.0140 0.0295 0.0658 0.0543 0.0208 0.0200 0.0918 0.0560 0.1550 0.0354 0.0242 0.0051 0.0456 0.0545 0.0350 0.0392 0.0823 0.0170 0.0363 6 0.1006 0.0145 0.0205 0.0539 0.0528 0.0270 0.0170 0.1087 0.0552 0.1792 0.0376 0.0248 0.0032 0.0401 0.0509 0.0321 0.0362 0.0954 0.0159 0.0345 7 0.0994 0.0060 0.0749 0.1307 0.0118 0.0322 0.0223 0.0370 0.1120 0.0665 0.0171 0.0540 0.0089 0.0750 0.0896 0.0553 0.0457 0.0410 0.0063 0.0144 8 0.1175 0.0073 0.0581 0.1193 0.0310 0.0316 0.0245 0.0468 0.0939 0.0836 0.0194 0.0406 0.0078 0.0675 0.0737 0.0508 0.0463 0.0430 0.0120 0.0251 9 0.1140 0.0166 0.0155 0.0419 0.0663 0.0184 0.0151 0.1247 0.0354 0.2047 0.0393 0.0175 0.0017 0.0272 0.0326 0.0305 0.0360 0.0994 0.0167 0.0466 10 0.0988 0.0129 0.0367 0.0803 0.0371 0.0256 0.0186 0.0799 0.0805 0.1372 0.0293 0.0396 0.0045 0.0544 0.0688 0.0428 0.0376 0.0726 0.0124 0.0302 11 0.1056 0.0051 0.0791 0.1475 0.0102 0.0344 0.0211 0.0243 0.1196 0.0458 0.0118 0.0588 0.0121 0.0786 0.0832 0.0657 0.0485 0.0295 0.0053 0.0138 12 0.1126 0.0104 0.0399 0.0882 0.0407 0.0238 0.0244 0.0682 0.0790 0.1326 0.0269 0.0319 0.0051 0.0535 0.0633 0.0469 0.0398 0.0595 0.0154 0.0378 13 0.0988 0.0169 0.0177 0.0447 0.0617 0.0188 0.0187 0.1012 0.0496 0.2099 0.0393 0.0271 0.0035 0.0339 0.0387 0.0376 0.0340 0.0838 0.0155 0.0486 14 0.0911 0.0071 0.0606 0.1030 0.0225 0.0702 0.0205 0.0374 0.1090 0.0764 0.0181 0.0573 0.0179 0.0647 0.0745 0.0632 0.0431 0.0391 0.0049 0.0194 15 0.0984 0.0078 0.0670 0.1119 0.0184 0.0526 0.0222 0.0325 0.1075 0.0692 0.0153 0.0579 0.0245 0.0664 0.0745 0.0696 0.0472 0.0345 0.0062 0.0164 CLUSTER 12051 12 16 2 FROM 12051.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 100.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -25.78892 0.09568 0.44924 1.00657 COVARWEIGHT 0.00000 PARADIGM 1bec _ 13 ANGLES 0 -132.25 150.98 179.37 1 -97.96 143.95 178.86 2 -50.48 132.67 177.66 3 95.01 -10.19 178.22 4 -78.44 166.12 179.83 5 -96.40 138.34 179.56 6 -136.13 132.24 174.36 7 -117.65 126.51 176.31 8 -111.39 121.20 -178.68 9 -109.29 148.96 -179.83 10 -130.34 130.18 178.72 11 -123.56 139.82 177.53 PROFILE 0 0.0904 0.0042 0.0306 0.0378 0.0855 0.0472 0.0112 0.1091 0.0680 0.1158 0.0360 0.0190 0.0305 0.0396 0.0324 0.0265 0.0660 0.1413 0.0010 0.0077 1 0.0283 0.0001 0.0515 0.0827 0.0268 0.0812 0.0229 0.0348 0.0526 0.0321 0.0262 0.0528 0.0552 0.0498 0.0680 0.0904 0.1331 0.0757 0.0001 0.0356 2 0.1050 0.0007 0.0004 0.0020 0.0514 0.0530 0.0036 0.1707 0.0368 0.2581 0.0475 0.0001 0.0145 0.0071 0.0022 0.0056 0.0139 0.2036 0.0048 0.0186 3 0.0687 0.0007 0.0241 0.1050 0.0052 0.0359 0.0371 0.0092 0.2071 0.0386 0.0055 0.0480 0.0833 0.0452 0.1114 0.0800 0.0488 0.0290 0.0064 0.0108 4 0.1274 0.0054 0.0143 0.1097 0.0033 0.0301 0.0262 0.0475 0.0652 0.0635 0.0144 0.0095 0.2113 0.0478 0.0167 0.0334 0.0327 0.1299 0.0004 0.0112 5 0.0280 0.0000 0.0340 0.0061 0.0017 0.7937 0.0073 0.0000 0.0128 0.0012 0.0009 0.0658 0.0017 0.0117 0.0069 0.0188 0.0041 0.0001 0.0009 0.0044 6 0.0321 0.0032 0.3015 0.2166 0.0015 0.0435 0.0064 0.0109 0.0374 0.0034 0.0130 0.0150 0.0000 0.1103 0.0097 0.0756 0.0932 0.0242 0.0009 0.0014 7 0.0320 0.0022 0.0376 0.1303 0.0030 0.0142 0.0112 0.0564 0.1056 0.0208 0.0078 0.0318 0.0381 0.0773 0.0666 0.1006 0.1818 0.0562 0.0088 0.0176 8 0.0709 0.0026 0.0058 0.0015 0.0875 0.0241 0.0012 0.1535 0.0178 0.1797 0.0080 0.0029 0.0012 0.0055 0.0190 0.0238 0.0175 0.3165 0.0023 0.0587 9 0.0257 0.0022 0.0422 0.1849 0.0182 0.0302 0.0193 0.0374 0.0624 0.0391 0.0156 0.0382 0.0000 0.0235 0.0679 0.0969 0.2264 0.0515 0.0041 0.0145 10 0.0725 0.0013 0.0000 0.0006 0.2003 0.0331 0.0003 0.1899 0.0000 0.1825 0.0295 0.0000 0.0007 0.0001 0.0000 0.0039 0.0075 0.2201 0.0164 0.0414 11 0.0348 0.0010 0.0311 0.1090 0.0148 0.0133 0.0155 0.0528 0.0991 0.0534 0.0067 0.0480 0.0355 0.0631 0.0590 0.0720 0.2044 0.0628 0.0010 0.0228 12 0.0784 0.1895 0.0337 0.0002 0.1263 0.0339 0.0001 0.1320 0.0000 0.0748 0.0227 0.0264 0.0096 0.0012 0.0019 0.0127 0.0411 0.1888 0.0037 0.0231 13 0.0203 0.0141 0.0534 0.0891 0.0071 0.0237 0.0172 0.0410 0.0823 0.0412 0.0107 0.0742 0.0721 0.0404 0.0908 0.0864 0.1419 0.0641 0.0024 0.0276 14 0.1500 0.0133 0.0489 0.0216 0.0724 0.0503 0.0272 0.0599 0.0279 0.0518 0.0107 0.0823 0.0475 0.0199 0.0270 0.0690 0.0296 0.1524 0.0016 0.0368 15 0.0547 0.0014 0.0791 0.0452 0.0131 0.1127 0.0097 0.0353 0.0712 0.0443 0.0079 0.1331 0.0702 0.0319 0.0367 0.1101 0.0832 0.0397 0.0022 0.0181 CLUSTER 12910 12 16 2 FROM 12910.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -10.83147 0.04827 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1bnc B 18 ANGLES 0 -59.33 -54.26 179.85 1 -54.28 -42.67 177.25 2 -64.97 -32.29 179.25 3 -66.41 -57.92 -179.80 4 -43.15 -49.24 -179.63 5 -55.80 -33.63 -174.74 6 -87.44 -16.05 -174.51 7 85.62 38.78 178.91 8 -109.20 136.37 -178.02 9 -78.68 146.42 -176.53 10 -114.34 147.93 176.62 11 -127.40 121.35 -178.28 PROFILE 0 0.1015 0.0047 0.0718 0.1531 0.0198 0.0354 0.0344 0.0323 0.1040 0.0453 0.0127 0.0339 0.0245 0.0658 0.0891 0.0533 0.0482 0.0412 0.0088 0.0203 1 0.1239 0.0064 0.0113 0.0135 0.0571 0.0112 0.0082 0.1481 0.0096 0.2298 0.0569 0.0085 0.0119 0.0109 0.0131 0.0153 0.0805 0.1290 0.0196 0.0353 2 0.1281 0.0143 0.0120 0.0541 0.0234 0.0160 0.0182 0.1264 0.0772 0.1414 0.0309 0.0167 0.0113 0.0352 0.0557 0.0281 0.0415 0.1327 0.0038 0.0331 3 0.1191 0.0009 0.0957 0.1710 0.0034 0.0270 0.0155 0.0119 0.1252 0.0340 0.0150 0.0450 0.0146 0.0929 0.1184 0.0518 0.0313 0.0173 0.0022 0.0078 4 0.1440 0.0061 0.0111 0.0670 0.0511 0.0171 0.0133 0.0781 0.0721 0.1405 0.0221 0.0077 0.0093 0.0299 0.0802 0.0203 0.0425 0.0765 0.0518 0.0593 5 0.2421 0.0615 0.0010 0.0052 0.0749 0.0252 0.0015 0.0677 0.0071 0.3491 0.0352 0.0020 0.0008 0.0042 0.0199 0.0156 0.0073 0.0487 0.0115 0.0196 6 0.1012 0.0024 0.0450 0.1353 0.0060 0.0152 0.0356 0.0312 0.1659 0.0575 0.0149 0.0393 0.0044 0.0742 0.1274 0.0408 0.0503 0.0428 0.0039 0.0067 7 0.1484 0.0032 0.0905 0.1875 0.0025 0.0278 0.0164 0.0111 0.1540 0.0262 0.0057 0.0394 0.0084 0.0814 0.0817 0.0763 0.0221 0.0129 0.0004 0.0039 8 0.1099 0.0088 0.0116 0.0438 0.0447 0.0103 0.0712 0.0244 0.0712 0.1536 0.0354 0.0727 0.0033 0.0636 0.0948 0.0439 0.0394 0.0317 0.0086 0.0572 9 0.0153 0.0010 0.0588 0.0155 0.0012 0.6757 0.0112 0.0012 0.0413 0.0017 0.0016 0.0989 0.0013 0.0212 0.0289 0.0169 0.0023 0.0029 0.0004 0.0026 10 0.0780 0.0132 0.0018 0.0022 0.0977 0.0334 0.0161 0.1989 0.0305 0.1803 0.0443 0.0026 0.0015 0.0068 0.0168 0.0071 0.0112 0.1658 0.0229 0.0688 11 0.0522 0.0016 0.0818 0.1057 0.0060 0.0358 0.0303 0.0237 0.1129 0.0224 0.0048 0.0526 0.1420 0.0425 0.0854 0.0751 0.0738 0.0339 0.0018 0.0158 12 0.0489 0.0352 0.0026 0.0127 0.0496 0.0103 0.0098 0.1586 0.0017 0.1172 0.0144 0.0074 0.0537 0.0020 0.0047 0.0207 0.0478 0.3243 0.0150 0.0633 13 0.0542 0.0113 0.0515 0.0644 0.0454 0.0367 0.0213 0.1401 0.0329 0.0985 0.0129 0.0342 0.0470 0.0199 0.0376 0.0442 0.0611 0.1463 0.0086 0.0319 14 0.0993 0.0144 0.0497 0.0428 0.0541 0.0535 0.0210 0.0892 0.0370 0.1078 0.0245 0.0280 0.0497 0.0185 0.0402 0.0638 0.0415 0.1206 0.0118 0.0327 15 0.0820 0.0256 0.0763 0.0702 0.0306 0.0601 0.0242 0.0729 0.0230 0.0993 0.0200 0.0248 0.0329 0.0253 0.0411 0.0699 0.0600 0.1013 0.0216 0.0390 CLUSTER 13001 13 17 2 FROM 13001.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.44 PSEUDOCOUNT 0.2000 LINEARFIT -6.14344 0.05437 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1xyz A 768 ANGLES 0 -59.97 -37.19 178.67 1 -64.52 -30.75 178.06 2 -71.65 -41.25 177.52 3 -63.93 -46.52 178.81 4 -56.52 -43.47 178.47 5 -59.81 -42.59 178.44 6 -67.77 -35.23 179.58 7 -66.48 -44.70 177.91 8 -60.91 -42.22 -179.81 9 -60.96 -46.59 179.25 10 -62.76 -38.86 178.01 11 -62.04 -44.98 177.30 12 -61.37 -40.02 177.64 PROFILE 0 0.0829 0.0098 0.0694 0.0983 0.0267 0.0397 0.0207 0.0512 0.0726 0.1004 0.0222 0.0451 0.0410 0.0546 0.0597 0.0673 0.0514 0.0523 0.0096 0.0248 1 0.0918 0.0025 0.0952 0.1650 0.0120 0.0393 0.0185 0.0240 0.0941 0.0471 0.0124 0.0510 0.0418 0.0747 0.0708 0.0667 0.0476 0.0295 0.0038 0.0123 2 0.1026 0.0070 0.0683 0.1398 0.0298 0.0308 0.0210 0.0497 0.0750 0.0895 0.0228 0.0364 0.0174 0.0667 0.0612 0.0483 0.0444 0.0536 0.0107 0.0249 3 0.0985 0.0140 0.0295 0.0748 0.0506 0.0235 0.0178 0.0891 0.0554 0.1636 0.0352 0.0217 0.0053 0.0513 0.0547 0.0326 0.0400 0.0889 0.0168 0.0367 4 0.0916 0.0070 0.0565 0.1154 0.0216 0.0279 0.0196 0.0573 0.0999 0.1022 0.0215 0.0396 0.0094 0.0738 0.0857 0.0447 0.0384 0.0593 0.0077 0.0207 5 0.1091 0.0051 0.0776 0.1473 0.0140 0.0259 0.0216 0.0290 0.1105 0.0563 0.0145 0.0513 0.0125 0.0844 0.0905 0.0534 0.0444 0.0312 0.0049 0.0165 6 0.1203 0.0127 0.0273 0.0749 0.0492 0.0204 0.0202 0.0886 0.0607 0.1563 0.0353 0.0256 0.0039 0.0501 0.0544 0.0354 0.0385 0.0774 0.0143 0.0346 7 0.1016 0.0129 0.0212 0.0614 0.0482 0.0215 0.0153 0.1071 0.0559 0.1849 0.0366 0.0269 0.0024 0.0438 0.0538 0.0320 0.0358 0.0934 0.0124 0.0330 8 0.0939 0.0051 0.0714 0.1402 0.0111 0.0295 0.0215 0.0374 0.1136 0.0691 0.0158 0.0524 0.0081 0.0785 0.0964 0.0514 0.0442 0.0406 0.0053 0.0145 9 0.1162 0.0072 0.0593 0.1264 0.0261 0.0280 0.0237 0.0446 0.0948 0.0844 0.0193 0.0428 0.0072 0.0712 0.0758 0.0517 0.0456 0.0425 0.0098 0.0236 10 0.1120 0.0158 0.0149 0.0506 0.0593 0.0166 0.0161 0.1168 0.0435 0.2019 0.0392 0.0198 0.0015 0.0360 0.0373 0.0300 0.0342 0.0944 0.0161 0.0439 11 0.0988 0.0122 0.0400 0.0860 0.0354 0.0241 0.0181 0.0804 0.0809 0.1445 0.0299 0.0366 0.0046 0.0571 0.0672 0.0420 0.0359 0.0681 0.0098 0.0283 12 0.1010 0.0038 0.0764 0.1483 0.0087 0.0290 0.0231 0.0260 0.1247 0.0501 0.0134 0.0565 0.0107 0.0818 0.0913 0.0630 0.0473 0.0272 0.0052 0.0126 13 0.1074 0.0093 0.0397 0.0952 0.0366 0.0211 0.0226 0.0674 0.0846 0.1383 0.0285 0.0326 0.0052 0.0576 0.0644 0.0454 0.0394 0.0580 0.0125 0.0344 14 0.0998 0.0160 0.0197 0.0535 0.0573 0.0192 0.0218 0.0928 0.0570 0.1986 0.0364 0.0289 0.0041 0.0419 0.0469 0.0390 0.0330 0.0763 0.0115 0.0463 15 0.0909 0.0077 0.0612 0.1048 0.0206 0.0696 0.0218 0.0361 0.1096 0.0729 0.0168 0.0578 0.0177 0.0692 0.0796 0.0601 0.0417 0.0376 0.0046 0.0196 16 0.0964 0.0070 0.0640 0.1149 0.0184 0.0498 0.0253 0.0362 0.1053 0.0718 0.0161 0.0552 0.0210 0.0681 0.0766 0.0677 0.0456 0.0373 0.0051 0.0183 CLUSTER 13005 13 17 2 FROM 13005.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 110.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -9.42126 0.04230 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1oyc _ 160 ANGLES 0 -81.91 123.40 -175.16 1 -66.98 149.29 -179.77 2 -98.68 171.45 -178.67 3 -65.62 -39.61 -179.96 4 -63.68 -32.67 171.32 5 -73.65 -29.47 172.42 6 -62.89 -42.77 -177.24 7 -59.76 -37.52 172.44 8 -66.20 -36.61 178.73 9 -69.54 -29.45 177.61 10 -72.43 -37.47 173.80 11 -60.05 -50.28 -179.49 12 -62.53 -29.55 179.06 PROFILE 0 0.0714 0.0160 0.0827 0.0530 0.0284 0.0959 0.0250 0.0555 0.0874 0.0595 0.0201 0.0464 0.0410 0.0286 0.0707 0.0641 0.0466 0.0596 0.0162 0.0317 1 0.0667 0.0096 0.0483 0.0608 0.0190 0.1340 0.0172 0.0379 0.1018 0.0724 0.0165 0.0261 0.0389 0.0484 0.0851 0.0535 0.0563 0.0523 0.0184 0.0367 2 0.0588 0.0091 0.0553 0.0846 0.0270 0.1017 0.0204 0.0246 0.1042 0.0477 0.0122 0.0563 0.0911 0.0495 0.0518 0.0664 0.0722 0.0359 0.0015 0.0297 3 0.0524 0.0167 0.0083 0.0148 0.0876 0.0065 0.0050 0.1609 0.0129 0.2522 0.0438 0.0052 0.0766 0.0039 0.0121 0.0107 0.0283 0.1262 0.0409 0.0349 4 0.0278 0.0012 0.1179 0.0273 0.0009 0.0335 0.0068 0.0033 0.0356 0.0080 0.0017 0.0763 0.0579 0.0141 0.0186 0.2744 0.2883 0.0047 0.0001 0.0015 5 0.0841 0.0012 0.0794 0.1603 0.0242 0.0233 0.0130 0.0271 0.1161 0.0694 0.0074 0.0197 0.0975 0.0436 0.0725 0.0467 0.0251 0.0455 0.0092 0.0349 6 0.1028 0.0006 0.1269 0.3387 0.0038 0.0280 0.0074 0.0064 0.1083 0.0097 0.0016 0.0357 0.0177 0.0504 0.0346 0.0721 0.0316 0.0127 0.0039 0.0072 7 0.0489 0.0033 0.1294 0.3499 0.0119 0.0225 0.0110 0.0162 0.0533 0.0326 0.0075 0.0348 0.0066 0.1211 0.0242 0.0408 0.0534 0.0232 0.0006 0.0087 8 0.0972 0.0178 0.0158 0.0107 0.1168 0.0020 0.0032 0.1538 0.0502 0.2155 0.0457 0.0009 0.0013 0.0193 0.0296 0.0083 0.0247 0.1359 0.0217 0.0296 9 0.0772 0.0028 0.0766 0.1442 0.0089 0.0217 0.0121 0.0394 0.1556 0.0806 0.0223 0.0482 0.0094 0.0903 0.0875 0.0406 0.0282 0.0355 0.0073 0.0114 10 0.1419 0.0014 0.0575 0.1777 0.0106 0.0158 0.0142 0.0170 0.1624 0.0323 0.0112 0.0432 0.0041 0.0693 0.1110 0.0439 0.0446 0.0203 0.0024 0.0193 11 0.0900 0.0067 0.0110 0.0206 0.0962 0.0096 0.0153 0.1269 0.0325 0.2661 0.0734 0.0025 0.0007 0.0221 0.0353 0.0084 0.0138 0.0801 0.0371 0.0517 12 0.0919 0.0266 0.0133 0.0238 0.0461 0.0148 0.0094 0.1270 0.0405 0.2538 0.0627 0.0126 0.0012 0.0253 0.0291 0.0199 0.0275 0.1255 0.0051 0.0440 13 0.0861 0.0029 0.0809 0.1810 0.0081 0.0284 0.0202 0.0177 0.1709 0.0201 0.0045 0.0556 0.0054 0.0704 0.1015 0.0720 0.0414 0.0254 0.0003 0.0073 14 0.0938 0.0042 0.0798 0.1069 0.0436 0.0356 0.0162 0.0298 0.1235 0.0723 0.0186 0.0387 0.0115 0.0547 0.0864 0.0576 0.0439 0.0353 0.0115 0.0361 15 0.0901 0.0240 0.0197 0.0379 0.0773 0.0401 0.0233 0.1055 0.0335 0.2271 0.0407 0.0252 0.0146 0.0205 0.0081 0.0280 0.0207 0.1003 0.0251 0.0382 16 0.0709 0.0128 0.0637 0.0834 0.0338 0.0932 0.0156 0.0456 0.0863 0.1131 0.0391 0.0475 0.0229 0.0294 0.0652 0.0547 0.0457 0.0528 0.0035 0.0207 CLUSTER 13007 13 17 2 FROM 13007.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 102.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -27.48290 0.09878 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 3pga 1 324 ANGLES 0 -142.84 159.86 179.35 1 -130.78 12.32 178.60 2 -88.16 112.95 177.97 3 -47.83 -41.92 179.64 4 -65.53 -35.00 176.61 5 -70.23 -41.94 177.00 6 -65.90 -40.54 178.63 7 -57.85 -44.93 177.87 8 -59.31 -50.66 -178.94 9 -58.76 -41.22 -177.80 10 -68.37 -19.00 178.05 11 -89.57 -12.59 176.84 12 -119.87 -13.83 -177.91 PROFILE 0 0.0571 0.0053 0.0117 0.0495 0.0901 0.0981 0.0281 0.0830 0.0869 0.1225 0.0291 0.0229 0.0054 0.0158 0.0257 0.0233 0.0343 0.0968 0.0479 0.0665 1 0.0553 0.0334 0.0667 0.0968 0.0366 0.0842 0.0173 0.0511 0.1231 0.0381 0.0055 0.0434 0.0222 0.0780 0.0558 0.0482 0.0856 0.0451 0.0041 0.0096 2 0.1110 0.0600 0.0003 0.0009 0.2301 0.0526 0.0012 0.1160 0.0010 0.1167 0.0107 0.0177 0.0350 0.0053 0.0020 0.0303 0.0288 0.1211 0.0057 0.0536 3 0.0665 0.0005 0.1224 0.1539 0.0002 0.0336 0.0101 0.0112 0.1427 0.0365 0.0031 0.0766 0.0647 0.0509 0.0737 0.0653 0.0758 0.0101 0.0000 0.0022 4 0.0030 0.0037 0.2092 0.0219 0.0016 0.0230 0.0060 0.0005 0.0418 0.0007 0.0005 0.1950 0.0041 0.0094 0.0029 0.2896 0.1846 0.0019 0.0000 0.0005 5 0.0740 0.0048 0.0434 0.1699 0.0117 0.0249 0.0043 0.0489 0.1411 0.0923 0.0087 0.0080 0.1373 0.0420 0.0393 0.0274 0.0423 0.0705 0.0012 0.0080 6 0.0863 0.0002 0.1641 0.3457 0.0009 0.0159 0.0072 0.0091 0.1016 0.0077 0.0033 0.0329 0.0192 0.0940 0.0280 0.0440 0.0299 0.0102 0.0000 0.0000 7 0.0645 0.0005 0.2549 0.3187 0.0017 0.0239 0.0213 0.0261 0.0384 0.0177 0.0029 0.0095 0.0026 0.1177 0.0194 0.0392 0.0200 0.0196 0.0000 0.0014 8 0.2996 0.0152 0.0016 0.0089 0.0673 0.0081 0.0020 0.0644 0.0533 0.1842 0.0328 0.0010 0.0046 0.0041 0.0447 0.0099 0.0376 0.1174 0.0024 0.0407 9 0.0751 0.0007 0.0601 0.0699 0.0092 0.0053 0.0105 0.0743 0.1446 0.1452 0.0480 0.0263 0.0236 0.0568 0.0892 0.0434 0.0589 0.0512 0.0000 0.0075 10 0.1144 0.0012 0.1154 0.1776 0.0057 0.0099 0.0158 0.0154 0.1337 0.0227 0.0034 0.0479 0.0029 0.1160 0.0940 0.0444 0.0355 0.0169 0.0003 0.0269 11 0.1277 0.0041 0.0188 0.0048 0.1065 0.0184 0.0097 0.0846 0.0287 0.1212 0.0385 0.0064 0.0000 0.0377 0.0483 0.0071 0.0222 0.0699 0.1212 0.1243 12 0.0853 0.0331 0.0097 0.0281 0.1167 0.0060 0.0067 0.1745 0.0571 0.2459 0.0292 0.0040 0.0000 0.0087 0.0235 0.0075 0.0103 0.1082 0.0210 0.0245 13 0.1257 0.0193 0.0914 0.1905 0.0176 0.0164 0.0088 0.0151 0.1318 0.0158 0.0083 0.0695 0.0167 0.1096 0.0762 0.0414 0.0283 0.0156 0.0005 0.0014 14 0.1070 0.0024 0.0695 0.1734 0.0046 0.0412 0.0295 0.0158 0.1574 0.0493 0.0150 0.0657 0.0000 0.0727 0.0498 0.0651 0.0513 0.0096 0.0000 0.0206 15 0.0874 0.0054 0.0389 0.0203 0.0738 0.0119 0.0780 0.0819 0.0333 0.3038 0.0612 0.0114 0.0202 0.0123 0.0143 0.0074 0.0141 0.0519 0.0159 0.0565 16 0.0578 0.0065 0.0270 0.0398 0.0327 0.0381 0.0058 0.0574 0.0959 0.1252 0.0268 0.0417 0.0190 0.0932 0.1307 0.0495 0.0717 0.0310 0.0078 0.0425 CLUSTER 13008 13 17 2 FROM 13008.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.54 PSEUDOCOUNT 0.2000 LINEARFIT -7.74265 0.04085 0.49997 1.00000 COVARWEIGHT 0.00000 PARADIGM 2ak3 A 163 ANGLES 0 -63.05 154.06 -179.67 1 -46.05 -55.85 -179.30 2 -55.62 -36.63 179.78 3 -78.41 -31.29 179.95 4 -67.15 -40.78 177.66 5 -59.17 -51.25 179.01 6 -51.59 -39.66 179.67 7 -66.90 -50.22 -179.21 8 -54.35 -40.15 178.42 9 -59.91 -56.34 -179.93 10 -53.28 -50.62 179.18 11 -60.88 -50.43 179.44 12 -54.76 -36.21 179.52 PROFILE 0 0.0742 0.0149 0.0684 0.0662 0.0370 0.1029 0.0285 0.0342 0.0692 0.0632 0.0119 0.0584 0.0813 0.0352 0.0452 0.0724 0.0550 0.0524 0.0039 0.0259 1 0.0522 0.0211 0.0187 0.0247 0.0649 0.0415 0.0113 0.1052 0.0335 0.2231 0.0443 0.0198 0.0385 0.0161 0.0286 0.0295 0.0496 0.1108 0.0330 0.0335 2 0.0283 0.0020 0.1616 0.0454 0.0019 0.0413 0.0117 0.0038 0.0350 0.0107 0.0015 0.0970 0.0710 0.0164 0.0202 0.2290 0.2094 0.0068 0.0009 0.0061 3 0.0938 0.0014 0.0862 0.1607 0.0225 0.0255 0.0091 0.0216 0.0843 0.0616 0.0093 0.0222 0.1422 0.0442 0.0550 0.0521 0.0316 0.0443 0.0072 0.0254 4 0.1106 0.0012 0.1349 0.2853 0.0063 0.0365 0.0160 0.0091 0.0760 0.0168 0.0049 0.0385 0.0186 0.0643 0.0476 0.0719 0.0332 0.0164 0.0048 0.0073 5 0.0685 0.0057 0.1304 0.2324 0.0110 0.0270 0.0272 0.0282 0.0595 0.0567 0.0134 0.0309 0.0066 0.1032 0.0315 0.0438 0.0527 0.0476 0.0092 0.0146 6 0.1071 0.0141 0.0102 0.0155 0.0734 0.0101 0.0093 0.1228 0.0630 0.1929 0.0312 0.0074 0.0032 0.0441 0.0721 0.0138 0.0205 0.1308 0.0264 0.0321 7 0.0964 0.0057 0.0868 0.1453 0.0093 0.0210 0.0143 0.0355 0.1212 0.0752 0.0142 0.0447 0.0080 0.0928 0.0807 0.0493 0.0423 0.0381 0.0032 0.0157 8 0.1341 0.0028 0.0592 0.1409 0.0181 0.0238 0.0187 0.0261 0.1241 0.0539 0.0164 0.0426 0.0125 0.0780 0.1007 0.0524 0.0444 0.0239 0.0073 0.0202 9 0.1111 0.0104 0.0081 0.0206 0.0926 0.0105 0.0139 0.1291 0.0251 0.2357 0.0464 0.0044 0.0010 0.0245 0.0298 0.0137 0.0327 0.1071 0.0404 0.0430 10 0.0964 0.0182 0.0136 0.0503 0.0534 0.0228 0.0130 0.1140 0.0669 0.1987 0.0423 0.0120 0.0024 0.0352 0.0560 0.0205 0.0296 0.1131 0.0104 0.0311 11 0.0955 0.0019 0.0930 0.1773 0.0039 0.0284 0.0168 0.0179 0.1370 0.0335 0.0084 0.0609 0.0070 0.0820 0.0982 0.0616 0.0433 0.0232 0.0026 0.0078 12 0.1305 0.0104 0.0439 0.1051 0.0446 0.0281 0.0247 0.0481 0.0839 0.1028 0.0196 0.0269 0.0066 0.0586 0.0676 0.0499 0.0416 0.0492 0.0135 0.0444 13 0.1097 0.0232 0.0077 0.0250 0.0681 0.0132 0.0123 0.1315 0.0146 0.2763 0.0548 0.0064 0.0012 0.0143 0.0130 0.0249 0.0198 0.1041 0.0307 0.0493 14 0.0854 0.0120 0.0460 0.0897 0.0287 0.0288 0.0265 0.0612 0.1015 0.1179 0.0298 0.0370 0.0090 0.0568 0.0852 0.0463 0.0388 0.0604 0.0070 0.0321 15 0.0939 0.0037 0.0800 0.1410 0.0082 0.0472 0.0186 0.0221 0.1446 0.0350 0.0121 0.0506 0.0174 0.0687 0.0928 0.0716 0.0523 0.0235 0.0068 0.0100 16 0.0928 0.0127 0.0422 0.0770 0.0444 0.0529 0.0239 0.0568 0.0745 0.1298 0.0265 0.0396 0.0141 0.0456 0.0588 0.0522 0.0404 0.0625 0.0129 0.0404 CLUSTER 13022 13 17 2 FROM 13022.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.66 PSEUDOCOUNT 0.2000 LINEARFIT -8.73239 0.03364 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 2dri _ 19 ANGLES 0 -62.22 -44.51 177.14 1 -61.52 -45.42 179.01 2 -61.13 -40.62 178.43 3 -59.85 -46.75 178.68 4 -63.25 -40.42 -179.51 5 -64.23 -41.89 -179.21 6 -63.96 -39.38 -178.08 7 -73.84 -41.60 176.92 8 -56.95 -45.18 178.99 9 -59.99 -42.16 -179.39 10 -65.73 -41.35 -176.68 11 -89.85 1.88 177.19 12 76.44 32.82 177.58 PROFILE 0 0.0750 0.0123 0.0845 0.1090 0.0188 0.0500 0.0170 0.0297 0.0878 0.0673 0.0099 0.0329 0.0822 0.0690 0.0761 0.0686 0.0397 0.0414 0.0117 0.0171 1 0.1018 0.0019 0.0972 0.1961 0.0072 0.0739 0.0147 0.0140 0.0824 0.0273 0.0083 0.0484 0.0326 0.0726 0.0619 0.0875 0.0348 0.0239 0.0014 0.0120 2 0.0964 0.0066 0.0653 0.0822 0.0365 0.0359 0.0172 0.0798 0.0366 0.1429 0.0310 0.0196 0.0079 0.0438 0.0451 0.0331 0.0646 0.0896 0.0110 0.0548 3 0.1018 0.0189 0.0085 0.0390 0.0366 0.0299 0.0049 0.1176 0.0266 0.2067 0.0412 0.0107 0.0050 0.0189 0.0417 0.0208 0.0332 0.1811 0.0094 0.0474 4 0.0885 0.0022 0.1087 0.1606 0.0047 0.0294 0.0211 0.0273 0.1284 0.0459 0.0104 0.0456 0.0208 0.0888 0.0965 0.0386 0.0387 0.0291 0.0060 0.0088 5 0.1403 0.0108 0.0482 0.1357 0.0246 0.0190 0.0367 0.0206 0.0999 0.0750 0.0268 0.0339 0.0123 0.0583 0.0777 0.0557 0.0453 0.0414 0.0133 0.0246 6 0.1144 0.0105 0.0022 0.0150 0.0907 0.0116 0.0118 0.1781 0.0076 0.2096 0.0648 0.0027 0.0066 0.0119 0.0013 0.0127 0.0246 0.1465 0.0254 0.0523 7 0.1072 0.0131 0.0186 0.0549 0.0214 0.0164 0.0201 0.1065 0.0929 0.1464 0.0281 0.0214 0.0013 0.0388 0.0726 0.0229 0.0459 0.1383 0.0103 0.0230 8 0.1175 0.0005 0.1328 0.1850 0.0016 0.0193 0.0124 0.0044 0.1353 0.0212 0.0075 0.0551 0.0132 0.0854 0.0872 0.0543 0.0469 0.0083 0.0053 0.0068 9 0.1351 0.0089 0.0161 0.0618 0.0548 0.0157 0.0232 0.0965 0.0698 0.1519 0.0262 0.0136 0.0006 0.0312 0.0676 0.0271 0.0344 0.0683 0.0341 0.0630 10 0.2145 0.0452 0.0002 0.0016 0.0690 0.0221 0.0003 0.1016 0.0044 0.3448 0.0574 0.0016 0.0029 0.0041 0.0218 0.0192 0.0096 0.0492 0.0101 0.0205 11 0.0896 0.0002 0.0526 0.1564 0.0060 0.0272 0.0405 0.0294 0.1886 0.0476 0.0107 0.0400 0.0036 0.0513 0.1178 0.0423 0.0421 0.0430 0.0044 0.0068 12 0.1360 0.0018 0.0920 0.2148 0.0017 0.0331 0.0091 0.0041 0.1756 0.0149 0.0033 0.0374 0.0057 0.0734 0.0900 0.0738 0.0231 0.0078 0.0005 0.0020 13 0.1281 0.0059 0.0174 0.0572 0.0281 0.0127 0.0796 0.0362 0.0805 0.1558 0.0307 0.0814 0.0011 0.0542 0.0643 0.0476 0.0243 0.0243 0.0221 0.0486 14 0.0191 0.0017 0.0554 0.0160 0.0009 0.6616 0.0146 0.0002 0.0491 0.0041 0.0001 0.0861 0.0043 0.0272 0.0284 0.0241 0.0021 0.0040 0.0000 0.0011 15 0.0558 0.0163 0.0057 0.0031 0.1106 0.0217 0.0108 0.1912 0.0267 0.1709 0.0455 0.0020 0.0129 0.0031 0.0185 0.0155 0.0105 0.1771 0.0237 0.0785 16 0.0541 0.0021 0.1030 0.0800 0.0119 0.0445 0.0176 0.0400 0.1118 0.0302 0.0058 0.0668 0.1121 0.0424 0.0564 0.0855 0.0707 0.0442 0.0018 0.0193 CLUSTER 13027 13 17 2 FROM 13027.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 68.00 DMECUT 1.54 PSEUDOCOUNT 0.2000 LINEARFIT -5.72807 0.05978 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1xyz A 767 ANGLES 0 -82.56 -33.29 176.95 1 -59.97 -37.19 178.67 2 -64.52 -30.75 178.06 3 -71.65 -41.25 177.52 4 -63.93 -46.52 178.81 5 -56.52 -43.47 178.47 6 -59.81 -42.59 178.44 7 -67.77 -35.23 179.58 8 -66.48 -44.70 177.91 9 -60.91 -42.22 -179.81 10 -60.96 -46.59 179.25 11 -62.76 -38.86 178.01 12 -62.04 -44.98 177.30 PROFILE 0 0.0776 0.0108 0.0828 0.0769 0.0344 0.0418 0.0200 0.0519 0.0576 0.1078 0.0245 0.0490 0.0318 0.0447 0.0456 0.0771 0.0700 0.0568 0.0125 0.0265 1 0.0810 0.0089 0.0705 0.0998 0.0303 0.0371 0.0191 0.0532 0.0723 0.0989 0.0220 0.0433 0.0436 0.0538 0.0591 0.0615 0.0512 0.0571 0.0116 0.0258 2 0.1011 0.0054 0.0919 0.1687 0.0136 0.0376 0.0173 0.0263 0.0942 0.0478 0.0108 0.0469 0.0408 0.0741 0.0665 0.0624 0.0438 0.0339 0.0050 0.0120 3 0.1009 0.0082 0.0687 0.1352 0.0302 0.0302 0.0214 0.0521 0.0743 0.0944 0.0227 0.0387 0.0098 0.0674 0.0613 0.0463 0.0463 0.0562 0.0098 0.0259 4 0.1016 0.0136 0.0239 0.0565 0.0570 0.0230 0.0168 0.0990 0.0555 0.1728 0.0355 0.0186 0.0050 0.0447 0.0542 0.0291 0.0372 0.0980 0.0181 0.0400 5 0.0908 0.0070 0.0595 0.1116 0.0207 0.0265 0.0201 0.0614 0.1021 0.1034 0.0229 0.0423 0.0090 0.0705 0.0812 0.0450 0.0389 0.0604 0.0088 0.0179 6 0.1166 0.0063 0.0737 0.1410 0.0153 0.0306 0.0231 0.0285 0.1091 0.0561 0.0135 0.0499 0.0110 0.0801 0.0860 0.0563 0.0491 0.0326 0.0057 0.0155 7 0.1173 0.0129 0.0275 0.0660 0.0569 0.0203 0.0204 0.0960 0.0549 0.1628 0.0354 0.0227 0.0040 0.0420 0.0504 0.0322 0.0400 0.0817 0.0188 0.0377 8 0.1005 0.0141 0.0208 0.0611 0.0507 0.0239 0.0165 0.1096 0.0563 0.1782 0.0359 0.0254 0.0029 0.0397 0.0512 0.0323 0.0351 0.0958 0.0145 0.0354 9 0.0985 0.0057 0.0752 0.1359 0.0113 0.0331 0.0223 0.0369 0.1154 0.0618 0.0137 0.0560 0.0090 0.0746 0.0892 0.0559 0.0456 0.0393 0.0053 0.0153 10 0.1104 0.0070 0.0552 0.1175 0.0303 0.0287 0.0236 0.0520 0.0942 0.0922 0.0204 0.0413 0.0072 0.0668 0.0714 0.0499 0.0457 0.0463 0.0114 0.0285 11 0.1148 0.0183 0.0169 0.0462 0.0616 0.0171 0.0155 0.1126 0.0422 0.2091 0.0405 0.0192 0.0021 0.0312 0.0368 0.0313 0.0327 0.0896 0.0187 0.0437 12 0.0970 0.0111 0.0388 0.0836 0.0353 0.0243 0.0203 0.0721 0.0900 0.1366 0.0279 0.0383 0.0061 0.0567 0.0731 0.0456 0.0371 0.0656 0.0111 0.0293 13 0.1077 0.0054 0.0726 0.1383 0.0122 0.0344 0.0226 0.0252 0.1214 0.0513 0.0127 0.0578 0.0110 0.0790 0.0845 0.0683 0.0482 0.0287 0.0049 0.0140 14 0.1064 0.0090 0.0415 0.0905 0.0356 0.0245 0.0285 0.0585 0.0838 0.1291 0.0256 0.0429 0.0067 0.0587 0.0641 0.0523 0.0400 0.0539 0.0124 0.0360 15 0.0877 0.0138 0.0333 0.0582 0.0499 0.0748 0.0243 0.0748 0.0631 0.1527 0.0292 0.0422 0.0158 0.0390 0.0448 0.0444 0.0348 0.0617 0.0119 0.0437 16 0.0846 0.0084 0.0589 0.0924 0.0265 0.0734 0.0205 0.0462 0.0946 0.0800 0.0173 0.0546 0.0347 0.0568 0.0672 0.0601 0.0431 0.0481 0.0070 0.0256 CLUSTER 13066 13 17 2 FROM 13066.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 129.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -7.10926 0.04419 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1tpl A 18 ANGLES 0 74.22 45.61 -179.80 1 -71.08 143.10 -177.64 2 -76.78 171.19 -178.30 3 -53.57 -56.05 -179.22 4 -52.91 -42.20 178.74 5 -67.72 -40.77 177.53 6 -62.05 -36.03 179.57 7 -62.47 -48.17 177.65 8 -51.20 -54.91 -179.78 9 -56.15 -40.94 -179.10 10 -65.36 -41.88 178.40 11 -55.51 -58.34 -178.68 12 -56.74 -24.38 178.49 PROFILE 0 0.0655 0.0087 0.0811 0.0618 0.0395 0.0830 0.0229 0.0518 0.0742 0.0798 0.0189 0.0517 0.0521 0.0303 0.0522 0.0664 0.0436 0.0585 0.0201 0.0379 1 0.0644 0.0084 0.0581 0.0703 0.0266 0.1000 0.0252 0.0402 0.0888 0.0715 0.0176 0.0435 0.0553 0.0406 0.0770 0.0624 0.0546 0.0606 0.0137 0.0213 2 0.0586 0.0104 0.0699 0.0719 0.0345 0.1109 0.0259 0.0310 0.0809 0.0517 0.0124 0.0657 0.0638 0.0428 0.0494 0.0805 0.0609 0.0452 0.0044 0.0290 3 0.0518 0.0133 0.0104 0.0127 0.0775 0.0159 0.0120 0.1356 0.0217 0.2567 0.0555 0.0122 0.0470 0.0100 0.0260 0.0204 0.0372 0.1253 0.0263 0.0325 4 0.0237 0.0024 0.1428 0.0395 0.0029 0.0337 0.0128 0.0045 0.0359 0.0144 0.0043 0.0838 0.0961 0.0183 0.0169 0.2420 0.2115 0.0066 0.0026 0.0052 5 0.0831 0.0038 0.0858 0.1325 0.0306 0.0282 0.0102 0.0415 0.0867 0.0716 0.0133 0.0259 0.1092 0.0392 0.0554 0.0469 0.0340 0.0566 0.0140 0.0316 6 0.0993 0.0018 0.1386 0.2831 0.0048 0.0348 0.0132 0.0102 0.0858 0.0121 0.0033 0.0398 0.0199 0.0626 0.0445 0.0768 0.0398 0.0209 0.0035 0.0053 7 0.0701 0.0057 0.1373 0.2539 0.0114 0.0206 0.0191 0.0228 0.0611 0.0455 0.0144 0.0347 0.0055 0.1104 0.0295 0.0439 0.0503 0.0434 0.0084 0.0118 8 0.0831 0.0122 0.0072 0.0176 0.0850 0.0055 0.0041 0.1523 0.0551 0.2298 0.0412 0.0050 0.0021 0.0310 0.0549 0.0099 0.0203 0.1234 0.0247 0.0358 9 0.0866 0.0036 0.0737 0.1225 0.0173 0.0196 0.0190 0.0519 0.1219 0.0857 0.0199 0.0383 0.0069 0.0871 0.0861 0.0406 0.0379 0.0561 0.0100 0.0153 10 0.1418 0.0028 0.0638 0.1430 0.0135 0.0204 0.0190 0.0217 0.1289 0.0446 0.0101 0.0461 0.0074 0.0796 0.1050 0.0584 0.0475 0.0203 0.0118 0.0145 11 0.0974 0.0106 0.0106 0.0282 0.0893 0.0133 0.0134 0.1233 0.0340 0.2401 0.0590 0.0062 0.0010 0.0255 0.0351 0.0138 0.0271 0.0921 0.0331 0.0469 12 0.0999 0.0245 0.0094 0.0428 0.0518 0.0199 0.0071 0.1258 0.0555 0.2227 0.0476 0.0143 0.0039 0.0311 0.0408 0.0278 0.0269 0.0976 0.0124 0.0384 13 0.0961 0.0058 0.0759 0.1418 0.0079 0.0383 0.0218 0.0216 0.1393 0.0489 0.0102 0.0594 0.0052 0.0675 0.1038 0.0732 0.0441 0.0217 0.0074 0.0102 14 0.1037 0.0049 0.0577 0.1108 0.0355 0.0328 0.0230 0.0483 0.1024 0.0840 0.0191 0.0481 0.0108 0.0593 0.0797 0.0627 0.0378 0.0407 0.0112 0.0274 15 0.0957 0.0237 0.0196 0.0275 0.0634 0.0431 0.0252 0.1014 0.0291 0.2080 0.0384 0.0304 0.0139 0.0217 0.0205 0.0280 0.0308 0.1015 0.0265 0.0514 16 0.0764 0.0112 0.0499 0.0762 0.0301 0.1024 0.0190 0.0555 0.0828 0.1139 0.0258 0.0399 0.0358 0.0413 0.0583 0.0508 0.0421 0.0586 0.0050 0.0252 CLUSTER 13160 13 17 2 FROM 13160.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.42 PSEUDOCOUNT 0.2000 LINEARFIT -5.81050 0.06200 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1har _ 28 ANGLES 0 -51.04 -32.57 176.56 1 -67.35 -41.38 -177.85 2 -64.44 -38.82 179.27 3 -69.13 -47.88 178.24 4 -59.14 -37.89 -179.75 5 -61.86 -50.91 179.62 6 -60.93 -45.17 178.78 7 -53.48 -36.69 178.50 8 -74.09 -41.10 178.87 9 -60.99 -52.43 -178.17 10 -64.60 -33.80 177.45 11 -58.85 -45.09 179.70 12 -71.53 -37.14 179.66 PROFILE 0 0.0811 0.0085 0.0826 0.1004 0.0298 0.0451 0.0203 0.0475 0.0652 0.0908 0.0242 0.0489 0.0310 0.0521 0.0520 0.0699 0.0618 0.0541 0.0109 0.0238 1 0.0838 0.0117 0.0703 0.0771 0.0379 0.0346 0.0194 0.0599 0.0581 0.1097 0.0251 0.0437 0.0319 0.0477 0.0521 0.0692 0.0626 0.0630 0.0123 0.0300 2 0.0928 0.0062 0.0684 0.1330 0.0235 0.0324 0.0185 0.0459 0.0863 0.0862 0.0184 0.0379 0.0409 0.0676 0.0709 0.0515 0.0393 0.0501 0.0081 0.0220 3 0.1022 0.0053 0.0877 0.1653 0.0146 0.0335 0.0210 0.0294 0.0942 0.0562 0.0135 0.0465 0.0152 0.0786 0.0741 0.0573 0.0469 0.0354 0.0058 0.0170 4 0.1077 0.0120 0.0441 0.0901 0.0448 0.0233 0.0193 0.0779 0.0592 0.1406 0.0322 0.0277 0.0052 0.0551 0.0545 0.0375 0.0426 0.0790 0.0137 0.0334 5 0.1034 0.0130 0.0267 0.0636 0.0455 0.0235 0.0157 0.0930 0.0689 0.1615 0.0349 0.0256 0.0044 0.0509 0.0662 0.0331 0.0356 0.0888 0.0128 0.0327 6 0.1005 0.0057 0.0725 0.1338 0.0150 0.0290 0.0212 0.0392 0.1074 0.0706 0.0174 0.0505 0.0117 0.0774 0.0902 0.0527 0.0420 0.0421 0.0049 0.0162 7 0.1172 0.0086 0.0544 0.1121 0.0308 0.0278 0.0230 0.0513 0.0883 0.0938 0.0224 0.0397 0.0075 0.0671 0.0780 0.0483 0.0454 0.0462 0.0114 0.0266 8 0.1150 0.0144 0.0170 0.0489 0.0618 0.0190 0.0161 0.1155 0.0423 0.1958 0.0384 0.0185 0.0020 0.0360 0.0396 0.0293 0.0357 0.0977 0.0165 0.0403 9 0.0977 0.0112 0.0402 0.0903 0.0334 0.0251 0.0187 0.0795 0.0808 0.1368 0.0285 0.0371 0.0041 0.0580 0.0710 0.0410 0.0383 0.0714 0.0081 0.0287 10 0.1023 0.0037 0.0758 0.1438 0.0123 0.0304 0.0241 0.0283 0.1147 0.0568 0.0142 0.0562 0.0098 0.0799 0.0917 0.0572 0.0455 0.0303 0.0048 0.0182 11 0.1177 0.0123 0.0369 0.0848 0.0449 0.0227 0.0210 0.0758 0.0673 0.1478 0.0293 0.0297 0.0044 0.0517 0.0580 0.0410 0.0386 0.0639 0.0161 0.0362 12 0.1073 0.0180 0.0174 0.0520 0.0541 0.0188 0.0172 0.1060 0.0527 0.2015 0.0394 0.0229 0.0024 0.0378 0.0467 0.0333 0.0317 0.0861 0.0150 0.0396 13 0.0996 0.0085 0.0559 0.1111 0.0220 0.0291 0.0213 0.0480 0.1104 0.0903 0.0202 0.0484 0.0081 0.0710 0.0854 0.0559 0.0405 0.0460 0.0057 0.0225 14 0.1062 0.0067 0.0639 0.1224 0.0178 0.0302 0.0248 0.0329 0.1134 0.0748 0.0171 0.0545 0.0093 0.0734 0.0836 0.0658 0.0461 0.0311 0.0063 0.0197 15 0.0961 0.0120 0.0366 0.0720 0.0421 0.0566 0.0267 0.0653 0.0717 0.1445 0.0278 0.0422 0.0112 0.0494 0.0558 0.0457 0.0367 0.0560 0.0109 0.0408 16 0.0825 0.0118 0.0449 0.0715 0.0388 0.0802 0.0245 0.0598 0.0779 0.1202 0.0229 0.0479 0.0286 0.0492 0.0563 0.0492 0.0368 0.0537 0.0085 0.0348 CLUSTER 13202 13 17 2 FROM 13202.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 2.16 PSEUDOCOUNT 0.2000 LINEARFIT -25.73905 0.10783 0.49998 1.00000 COVARWEIGHT 0.00000 PARADIGM 1tss A 33 ANGLES 0 -156.43 146.62 173.25 1 -111.85 139.47 -166.81 2 -149.96 129.83 178.95 3 -86.97 132.22 -179.27 4 -97.13 153.25 -175.04 5 -56.32 -35.09 -179.25 6 -71.76 -9.31 177.22 7 103.98 5.92 179.34 8 -93.27 164.73 179.24 9 -110.57 148.27 173.66 10 -125.08 127.58 173.91 11 -106.57 101.78 -174.33 12 -114.02 128.76 177.46 PROFILE 0 0.0545 0.0198 0.0670 0.0759 0.0867 0.0877 0.0556 0.0857 0.0599 0.0279 0.0212 0.0571 0.0474 0.0298 0.0331 0.0606 0.0511 0.0377 0.0000 0.0412 1 0.0402 0.0411 0.0125 0.0154 0.0248 0.0827 0.0397 0.0822 0.0752 0.0412 0.0481 0.0504 0.0057 0.0850 0.0554 0.0736 0.0611 0.0712 0.0426 0.0518 2 0.0849 0.0062 0.0096 0.0525 0.0968 0.0007 0.0110 0.1428 0.0849 0.0550 0.0253 0.0199 0.0002 0.0136 0.0351 0.0277 0.0578 0.1820 0.0350 0.0591 3 0.1021 0.0088 0.0013 0.0649 0.0928 0.0206 0.0051 0.0465 0.0156 0.1552 0.0160 0.0282 0.0082 0.0305 0.0287 0.0538 0.0775 0.0517 0.0611 0.1314 4 0.0411 0.0114 0.0030 0.0698 0.0932 0.0051 0.0111 0.1335 0.0110 0.1652 0.0216 0.0033 0.0000 0.0112 0.0255 0.0244 0.0498 0.2148 0.0168 0.0883 5 0.0281 0.0062 0.0016 0.0370 0.0734 0.0021 0.0286 0.1079 0.1122 0.1555 0.0576 0.0076 0.0023 0.0416 0.0872 0.0043 0.0602 0.1440 0.0062 0.0365 6 0.0241 0.0140 0.2655 0.0051 0.1073 0.0357 0.0353 0.0073 0.0233 0.1135 0.0127 0.0637 0.0061 0.0652 0.0129 0.0791 0.0797 0.0025 0.0111 0.0360 7 0.0856 0.0005 0.0797 0.0880 0.0096 0.0225 0.0046 0.0075 0.1582 0.0121 0.0071 0.0702 0.2172 0.0166 0.0537 0.1019 0.0326 0.0125 0.0110 0.0089 8 0.0123 0.0047 0.4448 0.0254 0.0074 0.0385 0.0139 0.0002 0.0436 0.0124 0.0002 0.1993 0.0006 0.0227 0.0216 0.0711 0.0518 0.0035 0.0015 0.0246 9 0.0036 0.0148 0.0095 0.0080 0.0000 0.8996 0.0018 0.0003 0.0091 0.0015 0.0000 0.0204 0.0000 0.0009 0.0146 0.0140 0.0018 0.0002 0.0000 0.0000 10 0.0561 0.0002 0.0274 0.0765 0.0149 0.0281 0.0200 0.0061 0.1659 0.0297 0.0020 0.1577 0.0024 0.0300 0.0905 0.1234 0.1081 0.0089 0.0004 0.0517 11 0.0128 0.0062 0.0205 0.0276 0.0524 0.0034 0.0016 0.1592 0.0372 0.2152 0.0409 0.0029 0.0334 0.0177 0.0353 0.0230 0.0853 0.1672 0.0378 0.0204 12 0.0201 0.0033 0.0015 0.0277 0.0615 0.0085 0.0533 0.1259 0.0452 0.1410 0.0107 0.0027 0.0000 0.0557 0.0625 0.0117 0.0376 0.1504 0.0206 0.1601 13 0.0798 0.0157 0.0095 0.0347 0.0266 0.0373 0.0121 0.1185 0.0347 0.0892 0.0047 0.0413 0.0400 0.0251 0.0876 0.0355 0.0886 0.1442 0.0000 0.0749 14 0.0560 0.0013 0.0200 0.0326 0.0704 0.0631 0.0053 0.1360 0.0219 0.1020 0.0098 0.0268 0.0191 0.0350 0.0189 0.0103 0.0529 0.1987 0.0000 0.1199 15 0.0499 0.0104 0.0797 0.1063 0.0108 0.1090 0.0508 0.0278 0.0542 0.0605 0.0023 0.0544 0.0665 0.0354 0.0410 0.0802 0.0680 0.0287 0.0182 0.0462 16 0.0856 0.0131 0.0749 0.0091 0.0750 0.0827 0.0198 0.0371 0.0562 0.0764 0.0073 0.0810 0.0389 0.0251 0.0369 0.0654 0.0297 0.1543 0.0000 0.0313 CLUSTER 13907 13 17 2 FROM 13907.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -10.65834 0.04613 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 2dkb _ 229 ANGLES 0 -64.72 -49.20 179.87 1 -55.67 -39.31 179.22 2 -66.34 -38.68 178.77 3 -59.21 -39.36 -179.86 4 -68.41 -45.24 -178.96 5 -60.35 -43.66 -179.99 6 -61.96 -24.21 -177.87 7 -102.10 3.81 -179.25 8 70.98 28.76 -179.28 9 -104.51 152.31 177.07 10 -92.29 153.23 176.88 11 -106.89 118.70 178.79 12 -105.87 125.82 -179.88 PROFILE 0 0.0988 0.0037 0.0973 0.1398 0.0207 0.0313 0.0226 0.0329 0.0920 0.0604 0.0098 0.0364 0.0323 0.0697 0.0802 0.0593 0.0414 0.0501 0.0085 0.0126 1 0.1026 0.0047 0.0734 0.1565 0.0245 0.0401 0.0343 0.0295 0.0920 0.0437 0.0119 0.0347 0.0238 0.0657 0.0898 0.0584 0.0455 0.0355 0.0131 0.0205 2 0.1154 0.0062 0.0112 0.0119 0.0570 0.0114 0.0079 0.1521 0.0092 0.2373 0.0568 0.0116 0.0085 0.0092 0.0117 0.0151 0.0779 0.1344 0.0192 0.0361 3 0.1284 0.0144 0.0124 0.0538 0.0221 0.0165 0.0162 0.1268 0.0746 0.1439 0.0316 0.0222 0.0119 0.0342 0.0573 0.0277 0.0385 0.1321 0.0042 0.0312 4 0.1220 0.0013 0.0976 0.1692 0.0060 0.0298 0.0160 0.0115 0.1230 0.0301 0.0160 0.0446 0.0173 0.0938 0.1172 0.0482 0.0311 0.0142 0.0022 0.0090 5 0.1418 0.0072 0.0095 0.0657 0.0552 0.0167 0.0141 0.0753 0.0762 0.1461 0.0236 0.0075 0.0092 0.0344 0.0731 0.0202 0.0403 0.0780 0.0547 0.0512 6 0.2397 0.0564 0.0010 0.0054 0.0745 0.0291 0.0015 0.0673 0.0071 0.3499 0.0331 0.0020 0.0007 0.0051 0.0197 0.0172 0.0072 0.0506 0.0110 0.0215 7 0.1051 0.0026 0.0469 0.1314 0.0027 0.0161 0.0359 0.0303 0.1725 0.0545 0.0160 0.0390 0.0045 0.0741 0.1260 0.0425 0.0517 0.0380 0.0038 0.0063 8 0.1523 0.0032 0.0916 0.1850 0.0022 0.0300 0.0116 0.0112 0.1514 0.0239 0.0058 0.0375 0.0077 0.0783 0.0911 0.0768 0.0228 0.0138 0.0004 0.0035 9 0.1051 0.0084 0.0112 0.0412 0.0500 0.0102 0.0685 0.0267 0.0708 0.1591 0.0292 0.0770 0.0036 0.0575 0.0998 0.0460 0.0394 0.0300 0.0092 0.0570 10 0.0151 0.0012 0.0590 0.0151 0.0012 0.6791 0.0111 0.0011 0.0423 0.0016 0.0017 0.0982 0.0013 0.0216 0.0248 0.0175 0.0023 0.0028 0.0005 0.0026 11 0.0759 0.0161 0.0018 0.0022 0.1071 0.0377 0.0155 0.1920 0.0299 0.1732 0.0433 0.0017 0.0015 0.0067 0.0211 0.0080 0.0112 0.1669 0.0202 0.0683 12 0.0526 0.0013 0.0832 0.1036 0.0107 0.0357 0.0300 0.0236 0.1127 0.0228 0.0058 0.0528 0.1323 0.0411 0.0848 0.0754 0.0780 0.0361 0.0017 0.0157 13 0.0500 0.0350 0.0024 0.0119 0.0500 0.0108 0.0102 0.1544 0.0020 0.1173 0.0140 0.0084 0.0629 0.0037 0.0044 0.0210 0.0477 0.3143 0.0149 0.0647 14 0.0545 0.0106 0.0478 0.0669 0.0468 0.0364 0.0202 0.1416 0.0310 0.1027 0.0150 0.0321 0.0446 0.0215 0.0378 0.0448 0.0586 0.1450 0.0109 0.0314 15 0.0996 0.0145 0.0423 0.0424 0.0497 0.0533 0.0209 0.0908 0.0380 0.1110 0.0248 0.0286 0.0450 0.0197 0.0393 0.0698 0.0450 0.1259 0.0110 0.0285 16 0.0790 0.0271 0.0767 0.0680 0.0312 0.0637 0.0239 0.0752 0.0228 0.0964 0.0194 0.0285 0.0323 0.0259 0.0423 0.0706 0.0545 0.1034 0.0214 0.0378 CLUSTER 15001 15 19 2 FROM 15001.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.40 PSEUDOCOUNT 0.2000 LINEARFIT -6.65532 0.04176 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1clc _ 323 ANGLES 0 -60.57 -42.79 178.81 1 -66.07 -47.16 -177.89 2 -67.35 -30.79 178.57 3 -69.10 -39.11 177.56 4 -66.70 -42.80 179.39 5 -58.37 -42.48 -179.07 6 -62.43 -43.09 179.14 7 -58.94 -52.10 -179.75 8 -66.53 -31.56 178.99 9 -69.32 -37.98 179.05 10 -62.51 -42.81 177.81 11 -57.74 -52.60 -179.65 12 -57.28 -38.92 -178.19 13 -62.74 -34.34 -179.38 14 -89.75 -15.73 -179.25 PROFILE 0 0.0766 0.0079 0.0755 0.0734 0.0299 0.0359 0.0182 0.0617 0.0578 0.1231 0.0242 0.0506 0.0353 0.0431 0.0461 0.0765 0.0640 0.0621 0.0113 0.0267 1 0.0826 0.0026 0.0898 0.1489 0.0104 0.0382 0.0185 0.0342 0.0919 0.0716 0.0109 0.0509 0.0493 0.0767 0.0636 0.0647 0.0431 0.0370 0.0030 0.0119 2 0.1034 0.0023 0.0940 0.1942 0.0125 0.0378 0.0173 0.0173 0.0996 0.0416 0.0085 0.0420 0.0278 0.0828 0.0651 0.0600 0.0429 0.0319 0.0055 0.0134 3 0.1034 0.0115 0.0507 0.1034 0.0449 0.0239 0.0259 0.0717 0.0626 0.1340 0.0309 0.0275 0.0044 0.0630 0.0447 0.0390 0.0413 0.0736 0.0119 0.0316 4 0.0877 0.0075 0.0223 0.0673 0.0398 0.0201 0.0176 0.0927 0.0724 0.1703 0.0336 0.0239 0.0043 0.0650 0.0698 0.0272 0.0329 0.0937 0.0173 0.0349 5 0.1001 0.0027 0.0872 0.1638 0.0084 0.0306 0.0176 0.0218 0.1214 0.0477 0.0088 0.0591 0.0123 0.0988 0.0815 0.0581 0.0445 0.0263 0.0018 0.0075 6 0.1212 0.0062 0.0597 0.1302 0.0227 0.0220 0.0193 0.0391 0.1041 0.0826 0.0194 0.0428 0.0062 0.0735 0.0799 0.0495 0.0480 0.0421 0.0089 0.0228 7 0.1048 0.0121 0.0130 0.0352 0.0692 0.0155 0.0143 0.1229 0.0340 0.2262 0.0483 0.0145 0.0017 0.0323 0.0303 0.0246 0.0359 0.1072 0.0181 0.0400 8 0.0821 0.0069 0.0457 0.1039 0.0219 0.0297 0.0187 0.0751 0.1000 0.1155 0.0224 0.0495 0.0037 0.0661 0.0819 0.0406 0.0361 0.0701 0.0095 0.0207 9 0.1040 0.0018 0.0903 0.1708 0.0064 0.0339 0.0185 0.0156 0.1237 0.0342 0.0098 0.0582 0.0090 0.0882 0.0894 0.0609 0.0506 0.0222 0.0036 0.0086 10 0.1141 0.0101 0.0379 0.0913 0.0488 0.0247 0.0234 0.0791 0.0664 0.1369 0.0304 0.0254 0.0040 0.0553 0.0515 0.0425 0.0432 0.0635 0.0142 0.0373 11 0.0932 0.0117 0.0103 0.0318 0.0655 0.0171 0.0150 0.1385 0.0406 0.2263 0.0438 0.0192 0.0025 0.0276 0.0369 0.0259 0.0317 0.1060 0.0160 0.0403 12 0.0915 0.0040 0.0813 0.1330 0.0111 0.0299 0.0207 0.0329 0.1156 0.0631 0.0147 0.0669 0.0080 0.0814 0.0839 0.0570 0.0484 0.0413 0.0042 0.0111 13 0.1066 0.0039 0.0713 0.1474 0.0168 0.0275 0.0252 0.0340 0.1134 0.0575 0.0145 0.0463 0.0094 0.0793 0.0727 0.0580 0.0502 0.0326 0.0121 0.0214 14 0.1047 0.0138 0.0138 0.0606 0.0567 0.0163 0.0152 0.1159 0.0451 0.2227 0.0404 0.0193 0.0024 0.0315 0.0350 0.0276 0.0319 0.0846 0.0175 0.0450 15 0.0952 0.0128 0.0296 0.0764 0.0383 0.0224 0.0161 0.0900 0.0888 0.1536 0.0315 0.0391 0.0038 0.0532 0.0606 0.0408 0.0310 0.0714 0.0107 0.0347 16 0.1077 0.0044 0.0783 0.1466 0.0089 0.0336 0.0195 0.0201 0.1283 0.0370 0.0096 0.0673 0.0095 0.0842 0.0835 0.0745 0.0501 0.0246 0.0041 0.0084 17 0.1000 0.0071 0.0581 0.1130 0.0198 0.0351 0.0297 0.0425 0.1005 0.0981 0.0203 0.0534 0.0077 0.0625 0.0743 0.0614 0.0449 0.0372 0.0081 0.0263 18 0.0840 0.0124 0.0329 0.0557 0.0472 0.0642 0.0261 0.0839 0.0613 0.1679 0.0281 0.0424 0.0212 0.0355 0.0411 0.0407 0.0351 0.0648 0.0074 0.0481 CLUSTER 15002 15 19 2 FROM 15002.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -10.83878 0.04100 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 2dri _ 22 ANGLES 0 -59.85 -46.75 178.68 1 -63.25 -40.42 -179.51 2 -64.23 -41.89 -179.21 3 -63.96 -39.38 -178.08 4 -73.84 -41.60 176.92 5 -56.95 -45.18 178.99 6 -59.99 -42.16 -179.39 7 -65.73 -41.35 -176.68 8 -89.85 1.88 177.19 9 76.44 32.82 177.58 10 -105.78 160.22 174.28 11 -97.08 121.89 -179.32 12 -106.01 119.79 174.75 13 -100.67 126.61 -178.34 14 -111.28 128.05 178.36 PROFILE 0 0.0727 0.0161 0.0307 0.0235 0.0471 0.0713 0.0102 0.0850 0.0188 0.1313 0.0365 0.0100 0.0294 0.0231 0.0500 0.0730 0.0625 0.1601 0.0079 0.0408 1 0.1001 0.0050 0.0871 0.1392 0.0171 0.0263 0.0216 0.0253 0.1087 0.0587 0.0094 0.0319 0.0294 0.0730 0.0908 0.0702 0.0396 0.0527 0.0057 0.0082 2 0.1258 0.0036 0.0778 0.1451 0.0214 0.0510 0.0361 0.0175 0.1013 0.0385 0.0127 0.0373 0.0238 0.0622 0.0908 0.0569 0.0388 0.0346 0.0068 0.0182 3 0.1360 0.0082 0.0107 0.0100 0.0605 0.0098 0.0069 0.1431 0.0123 0.2341 0.0479 0.0182 0.0112 0.0079 0.0161 0.0141 0.0697 0.1242 0.0175 0.0416 4 0.1282 0.0184 0.0099 0.0424 0.0305 0.0124 0.0102 0.1580 0.0487 0.1493 0.0345 0.0279 0.0080 0.0305 0.0489 0.0248 0.0231 0.1636 0.0032 0.0275 5 0.1184 0.0009 0.1010 0.1683 0.0048 0.0184 0.0103 0.0118 0.1393 0.0345 0.0234 0.0544 0.0065 0.0790 0.1128 0.0485 0.0389 0.0179 0.0023 0.0085 6 0.1553 0.0062 0.0101 0.0756 0.0425 0.0165 0.0145 0.0704 0.0879 0.1388 0.0224 0.0065 0.0057 0.0274 0.0822 0.0222 0.0408 0.0675 0.0631 0.0443 7 0.3155 0.0687 0.0005 0.0053 0.0681 0.0184 0.0016 0.0445 0.0067 0.3250 0.0238 0.0031 0.0006 0.0078 0.0136 0.0200 0.0056 0.0513 0.0047 0.0150 8 0.1034 0.0014 0.0430 0.1285 0.0028 0.0159 0.0458 0.0289 0.1906 0.0453 0.0154 0.0405 0.0053 0.0730 0.1323 0.0377 0.0444 0.0326 0.0063 0.0070 9 0.1580 0.0005 0.0924 0.1879 0.0019 0.0292 0.0134 0.0063 0.1499 0.0316 0.0071 0.0445 0.0104 0.0864 0.0755 0.0678 0.0198 0.0136 0.0006 0.0033 10 0.1092 0.0065 0.0106 0.0488 0.0413 0.0125 0.0815 0.0212 0.0931 0.1520 0.0177 0.0868 0.0034 0.0595 0.0889 0.0509 0.0345 0.0238 0.0051 0.0527 11 0.0177 0.0012 0.0703 0.0173 0.0013 0.6604 0.0115 0.0008 0.0447 0.0006 0.0011 0.0945 0.0017 0.0199 0.0299 0.0166 0.0029 0.0022 0.0007 0.0045 12 0.0829 0.0090 0.0025 0.0028 0.0880 0.0278 0.0126 0.2160 0.0277 0.1698 0.0576 0.0016 0.0014 0.0045 0.0139 0.0111 0.0163 0.1662 0.0223 0.0660 13 0.0608 0.0017 0.0552 0.1078 0.0074 0.0296 0.0301 0.0256 0.1230 0.0252 0.0065 0.0406 0.1533 0.0368 0.0830 0.0726 0.0803 0.0330 0.0027 0.0250 14 0.0503 0.0380 0.0013 0.0076 0.0575 0.0055 0.0061 0.1471 0.0009 0.1158 0.0174 0.0026 0.0716 0.0022 0.0034 0.0191 0.0412 0.3482 0.0133 0.0510 15 0.0553 0.0087 0.0437 0.0588 0.0502 0.0300 0.0223 0.1959 0.0316 0.0915 0.0145 0.0317 0.0241 0.0168 0.0389 0.0399 0.0532 0.1354 0.0086 0.0490 16 0.1200 0.0232 0.0340 0.0291 0.0595 0.0277 0.0116 0.1212 0.0236 0.1317 0.0276 0.0145 0.0470 0.0149 0.0339 0.0405 0.0446 0.1688 0.0032 0.0235 17 0.0865 0.0331 0.0887 0.0659 0.0376 0.0435 0.0316 0.0827 0.0157 0.0848 0.0155 0.0312 0.0415 0.0180 0.0352 0.0676 0.0551 0.1026 0.0196 0.0436 18 0.0975 0.0185 0.0741 0.0698 0.0281 0.0696 0.0326 0.0509 0.0387 0.0520 0.0138 0.0453 0.0697 0.0106 0.0223 0.0819 0.1005 0.0779 0.0289 0.0172 CLUSTER 15004 15 19 2 FROM 15004.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 62.00 DMECUT 1.60 PSEUDOCOUNT 0.2000 LINEARFIT -7.18602 0.04800 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1xyz A 769 ANGLES 0 -64.52 -30.75 178.06 1 -71.65 -41.25 177.52 2 -63.93 -46.52 178.81 3 -56.52 -43.47 178.47 4 -59.81 -42.59 178.44 5 -67.77 -35.23 179.58 6 -66.48 -44.70 177.91 7 -60.91 -42.22 -179.81 8 -60.96 -46.59 179.25 9 -62.76 -38.86 178.01 10 -62.04 -44.98 177.30 11 -61.37 -40.02 177.64 12 -62.29 -34.71 177.98 13 -67.93 -40.02 178.14 14 -62.03 -47.13 179.70 PROFILE 0 0.0940 0.0058 0.0906 0.1512 0.0155 0.0491 0.0172 0.0311 0.0873 0.0559 0.0174 0.0474 0.0400 0.0657 0.0554 0.0652 0.0518 0.0401 0.0041 0.0151 1 0.0903 0.0063 0.0951 0.1082 0.0242 0.0281 0.0206 0.0446 0.0675 0.0860 0.0208 0.0524 0.0207 0.0573 0.0502 0.0783 0.0676 0.0527 0.0077 0.0215 2 0.0878 0.0110 0.0302 0.0787 0.0455 0.0237 0.0164 0.0855 0.0699 0.1592 0.0275 0.0232 0.0270 0.0564 0.0593 0.0351 0.0335 0.0787 0.0167 0.0347 3 0.0926 0.0029 0.0889 0.1773 0.0101 0.0293 0.0173 0.0341 0.1101 0.0565 0.0127 0.0522 0.0127 0.0886 0.0713 0.0539 0.0396 0.0366 0.0033 0.0100 4 0.1064 0.0050 0.0802 0.1673 0.0146 0.0251 0.0176 0.0297 0.1028 0.0567 0.0139 0.0472 0.0095 0.0838 0.0777 0.0576 0.0457 0.0398 0.0063 0.0130 5 0.1084 0.0133 0.0196 0.0538 0.0605 0.0149 0.0184 0.1012 0.0490 0.1883 0.0388 0.0212 0.0036 0.0449 0.0505 0.0266 0.0341 0.0934 0.0188 0.0407 6 0.0844 0.0094 0.0331 0.0881 0.0344 0.0247 0.0181 0.0840 0.0847 0.1438 0.0288 0.0370 0.0043 0.0614 0.0690 0.0358 0.0353 0.0827 0.0123 0.0287 7 0.1025 0.0033 0.0902 0.1705 0.0065 0.0308 0.0192 0.0188 0.1241 0.0359 0.0099 0.0592 0.0112 0.0930 0.0843 0.0594 0.0466 0.0219 0.0038 0.0091 8 0.1117 0.0080 0.0459 0.1014 0.0376 0.0260 0.0242 0.0630 0.0801 0.1095 0.0266 0.0343 0.0044 0.0636 0.0692 0.0465 0.0420 0.0565 0.0177 0.0317 9 0.1033 0.0126 0.0109 0.0369 0.0677 0.0181 0.0156 0.1316 0.0372 0.2194 0.0418 0.0180 0.0020 0.0312 0.0347 0.0244 0.0339 0.1036 0.0135 0.0436 10 0.0887 0.0064 0.0652 0.1248 0.0155 0.0259 0.0187 0.0537 0.1130 0.0769 0.0170 0.0587 0.0060 0.0761 0.0878 0.0496 0.0430 0.0533 0.0043 0.0155 11 0.1077 0.0039 0.0836 0.1627 0.0111 0.0340 0.0236 0.0212 0.1186 0.0405 0.0119 0.0540 0.0108 0.0858 0.0765 0.0593 0.0497 0.0271 0.0053 0.0126 12 0.1050 0.0134 0.0249 0.0651 0.0558 0.0142 0.0191 0.1060 0.0544 0.1872 0.0359 0.0214 0.0023 0.0418 0.0437 0.0299 0.0366 0.0825 0.0159 0.0449 13 0.0981 0.0128 0.0223 0.0586 0.0469 0.0204 0.0151 0.1065 0.0668 0.1846 0.0369 0.0319 0.0029 0.0432 0.0492 0.0362 0.0340 0.0853 0.0117 0.0365 14 0.1002 0.0044 0.0790 0.1477 0.0082 0.0299 0.0194 0.0217 0.1321 0.0447 0.0110 0.0628 0.0094 0.0859 0.0880 0.0658 0.0458 0.0292 0.0040 0.0107 15 0.1154 0.0049 0.0554 0.1210 0.0194 0.0240 0.0209 0.0435 0.1113 0.0840 0.0185 0.0460 0.0073 0.0779 0.0789 0.0605 0.0456 0.0367 0.0060 0.0230 16 0.0977 0.0106 0.0173 0.0561 0.0557 0.0146 0.0252 0.1030 0.0529 0.2096 0.0336 0.0308 0.0027 0.0352 0.0398 0.0375 0.0343 0.0760 0.0128 0.0546 17 0.0819 0.0056 0.0520 0.0913 0.0240 0.0752 0.0202 0.0484 0.1109 0.0923 0.0182 0.0557 0.0199 0.0619 0.0678 0.0529 0.0393 0.0474 0.0052 0.0298 18 0.0979 0.0067 0.0712 0.1171 0.0154 0.0529 0.0195 0.0340 0.1082 0.0616 0.0121 0.0622 0.0291 0.0697 0.0696 0.0690 0.0489 0.0365 0.0043 0.0142 CLUSTER 15006 15 19 2 FROM 15006.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 71.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -24.00022 0.07493 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1ltd A 265 ANGLES 0 -65.01 -42.52 -177.62 1 -66.59 -37.49 -178.74 2 -64.19 -43.87 179.49 3 -63.45 -56.68 -175.68 4 -64.35 -23.20 175.42 5 -69.85 -38.97 177.53 6 -70.73 -35.27 179.10 7 -70.78 -11.30 171.84 8 88.87 30.74 167.43 9 -66.40 160.41 -172.96 10 -107.44 -4.01 -178.43 11 -160.46 158.76 177.28 12 -115.57 119.20 -178.58 13 -107.65 119.74 -174.52 14 -104.03 110.37 -175.24 PROFILE 0 0.1032 0.0050 0.0255 0.0692 0.0262 0.0680 0.0131 0.0836 0.0704 0.0990 0.0215 0.0116 0.0525 0.0514 0.0679 0.0332 0.0522 0.1119 0.0071 0.0273 1 0.1088 0.0026 0.0995 0.2008 0.0092 0.0304 0.0222 0.0099 0.0852 0.0353 0.0253 0.0741 0.0127 0.0672 0.0479 0.0689 0.0490 0.0410 0.0000 0.0102 2 0.1893 0.0040 0.0610 0.0873 0.0252 0.0260 0.0082 0.0690 0.0449 0.1009 0.0171 0.0139 0.0035 0.0531 0.0412 0.0314 0.0652 0.0938 0.0060 0.0588 3 0.2692 0.0469 0.0013 0.0058 0.0204 0.0151 0.0007 0.1726 0.0040 0.1616 0.0243 0.0007 0.0053 0.0049 0.0028 0.0209 0.0365 0.2000 0.0007 0.0063 4 0.1133 0.0017 0.1337 0.1438 0.0030 0.0281 0.0070 0.0278 0.1185 0.0459 0.0131 0.0401 0.0234 0.0928 0.1226 0.0281 0.0187 0.0257 0.0004 0.0124 5 0.1518 0.0032 0.0557 0.1151 0.0282 0.0160 0.0237 0.0357 0.0487 0.1207 0.0152 0.0485 0.0038 0.0479 0.0850 0.0298 0.0505 0.0499 0.0174 0.0532 6 0.3397 0.0273 0.0015 0.0026 0.0220 0.0175 0.0243 0.0744 0.0013 0.2982 0.0492 0.0010 0.0011 0.0107 0.0017 0.0318 0.0108 0.0483 0.0077 0.0290 7 0.1376 0.0046 0.0231 0.0848 0.0213 0.0148 0.0194 0.1509 0.1134 0.1182 0.0193 0.0087 0.0024 0.0317 0.0485 0.0137 0.0232 0.1454 0.0072 0.0120 8 0.1698 0.0011 0.1200 0.2195 0.0022 0.0214 0.0268 0.0057 0.1080 0.0172 0.0033 0.0579 0.0042 0.0714 0.0630 0.0765 0.0200 0.0084 0.0009 0.0025 9 0.2605 0.0080 0.0235 0.0487 0.0076 0.0459 0.0326 0.0377 0.0464 0.1491 0.0377 0.0461 0.0018 0.0680 0.0449 0.0489 0.0300 0.0193 0.0198 0.0235 10 0.0072 0.0003 0.0309 0.0087 0.0011 0.7956 0.0128 0.0009 0.0393 0.0020 0.0007 0.0534 0.0013 0.0133 0.0107 0.0148 0.0046 0.0014 0.0000 0.0011 11 0.2918 0.0332 0.0004 0.0034 0.1267 0.0090 0.0013 0.1177 0.0015 0.0382 0.0145 0.0012 0.0131 0.0016 0.0212 0.0150 0.0138 0.2296 0.0011 0.0656 12 0.0671 0.0068 0.3120 0.0521 0.0025 0.0172 0.0155 0.0071 0.1625 0.0037 0.0013 0.0745 0.0077 0.0448 0.0536 0.0528 0.0874 0.0267 0.0002 0.0044 13 0.1608 0.0122 0.0141 0.0579 0.0197 0.1939 0.0198 0.0527 0.0600 0.0693 0.0154 0.0082 0.0012 0.0076 0.0371 0.0491 0.0767 0.1000 0.0255 0.0187 14 0.0188 0.0074 0.0000 0.0000 0.0781 0.0013 0.0000 0.3293 0.0000 0.1559 0.0245 0.0000 0.0009 0.0028 0.0002 0.0021 0.0086 0.3481 0.0051 0.0167 15 0.0636 0.0092 0.0218 0.0324 0.0264 0.0437 0.0080 0.1394 0.0559 0.0786 0.0243 0.0384 0.0179 0.0465 0.0939 0.0313 0.0099 0.1572 0.0402 0.0615 16 0.0673 0.0308 0.0085 0.0015 0.0599 0.0068 0.0222 0.2104 0.0002 0.2184 0.0372 0.0363 0.0011 0.0025 0.0009 0.0222 0.0470 0.1925 0.0013 0.0332 17 0.0300 0.0197 0.1410 0.0692 0.0532 0.1428 0.0597 0.0118 0.0353 0.0405 0.0148 0.0381 0.0225 0.0109 0.0272 0.0726 0.0983 0.0654 0.0222 0.0247 18 0.1428 0.0404 0.1181 0.0251 0.0138 0.0894 0.0387 0.0479 0.0069 0.0560 0.0155 0.0449 0.0945 0.0103 0.0273 0.0861 0.0845 0.0445 0.0017 0.0117 CLUSTER 15008 15 19 2 FROM 15008.2.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.94 PSEUDOCOUNT 0.2000 LINEARFIT -8.87860 0.03769 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 4enl _ 351 ANGLES 0 -85.36 159.16 -178.93 1 -64.77 -42.94 -179.47 2 -58.43 -37.73 178.33 3 -69.54 -36.18 177.23 4 -64.99 -41.96 -178.76 5 -60.42 -45.22 -179.13 6 -55.24 -45.85 -179.74 7 -59.37 -42.35 177.29 8 -66.07 -43.64 179.46 9 -60.37 -42.70 -179.97 10 -56.89 -43.86 177.60 11 -58.16 -52.38 -179.74 12 -57.97 -45.05 -177.60 13 -69.29 -16.22 -179.58 14 -92.24 11.28 180.00 PROFILE 0 0.0858 0.0191 0.0710 0.0729 0.0438 0.1151 0.0302 0.0291 0.0679 0.0547 0.0083 0.0657 0.0610 0.0294 0.0365 0.0828 0.0548 0.0365 0.0039 0.0314 1 0.0547 0.0176 0.0216 0.0354 0.0607 0.0376 0.0111 0.0914 0.0457 0.2000 0.0511 0.0272 0.0377 0.0147 0.0324 0.0323 0.0504 0.1108 0.0430 0.0245 2 0.0238 0.0012 0.1620 0.0442 0.0009 0.0234 0.0069 0.0024 0.0274 0.0074 0.0017 0.0981 0.0489 0.0129 0.0170 0.2538 0.2590 0.0058 0.0007 0.0025 3 0.0832 0.0017 0.0759 0.1653 0.0222 0.0159 0.0101 0.0281 0.0951 0.0806 0.0128 0.0158 0.1199 0.0522 0.0627 0.0472 0.0305 0.0470 0.0073 0.0264 4 0.0998 0.0004 0.1590 0.3318 0.0027 0.0316 0.0105 0.0065 0.0777 0.0089 0.0030 0.0412 0.0105 0.0696 0.0398 0.0604 0.0302 0.0100 0.0012 0.0050 5 0.0647 0.0027 0.1587 0.2626 0.0072 0.0218 0.0177 0.0231 0.0730 0.0334 0.0068 0.0251 0.0063 0.1219 0.0236 0.0499 0.0538 0.0363 0.0046 0.0067 6 0.1277 0.0186 0.0181 0.0080 0.0737 0.0068 0.0068 0.1307 0.0640 0.2091 0.0318 0.0056 0.0017 0.0340 0.0522 0.0115 0.0215 0.1281 0.0132 0.0369 7 0.0739 0.0043 0.0721 0.1526 0.0093 0.0165 0.0118 0.0448 0.1295 0.0819 0.0168 0.0416 0.0045 0.1010 0.0884 0.0466 0.0392 0.0466 0.0024 0.0163 8 0.1249 0.0010 0.0698 0.1765 0.0153 0.0263 0.0176 0.0148 0.1496 0.0277 0.0121 0.0422 0.0098 0.0881 0.0931 0.0543 0.0424 0.0163 0.0026 0.0156 9 0.1103 0.0111 0.0128 0.0305 0.0994 0.0102 0.0130 0.0991 0.0298 0.1963 0.0486 0.0032 0.0012 0.0308 0.0452 0.0125 0.0394 0.0888 0.0589 0.0590 10 0.0866 0.0107 0.0091 0.0314 0.0548 0.0210 0.0123 0.1504 0.0590 0.2325 0.0415 0.0114 0.0016 0.0296 0.0393 0.0134 0.0282 0.1260 0.0151 0.0260 11 0.0984 0.0030 0.0976 0.1888 0.0036 0.0229 0.0148 0.0186 0.1520 0.0340 0.0056 0.0604 0.0044 0.0812 0.0836 0.0498 0.0482 0.0278 0.0012 0.0042 12 0.1141 0.0053 0.0620 0.1320 0.0466 0.0343 0.0248 0.0354 0.0962 0.0724 0.0167 0.0368 0.0069 0.0581 0.0727 0.0466 0.0386 0.0398 0.0138 0.0468 13 0.1191 0.0350 0.0153 0.0229 0.0734 0.0095 0.0100 0.1262 0.0058 0.2627 0.0537 0.0049 0.0010 0.0126 0.0130 0.0270 0.0235 0.1043 0.0256 0.0545 14 0.0888 0.0146 0.0260 0.0831 0.0298 0.0184 0.0252 0.0704 0.0997 0.1220 0.0384 0.0422 0.0038 0.0484 0.0840 0.0394 0.0460 0.0778 0.0079 0.0341 15 0.0971 0.0024 0.0912 0.1540 0.0055 0.0256 0.0111 0.0139 0.1711 0.0241 0.0091 0.0568 0.0129 0.0766 0.0940 0.0735 0.0535 0.0195 0.0017 0.0064 16 0.1164 0.0076 0.0355 0.0759 0.0468 0.0306 0.0192 0.0539 0.0988 0.1227 0.0289 0.0401 0.0051 0.0465 0.0571 0.0599 0.0439 0.0546 0.0151 0.0416 17 0.0787 0.0079 0.0177 0.0428 0.0459 0.1421 0.0180 0.0945 0.0476 0.1652 0.0282 0.0296 0.0306 0.0259 0.0293 0.0342 0.0313 0.0773 0.0081 0.0450 18 0.0840 0.0032 0.0391 0.0807 0.0353 0.0640 0.0153 0.0526 0.1163 0.0696 0.0227 0.0479 0.0317 0.0389 0.0819 0.0575 0.0588 0.0589 0.0089 0.0323 CLUSTER 15015 15 19 2 FROM 15015.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -9.92849 0.03826 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1rcp A 1 ANGLES 0 0.00 167.77 179.82 1 -69.02 157.84 179.83 2 -54.90 -38.66 -179.93 3 -59.03 -35.99 -179.96 4 -80.24 -38.54 178.98 5 -66.07 -39.43 179.41 6 -62.48 -38.97 179.30 7 -65.10 -47.31 -179.33 8 -62.59 -51.46 -178.59 9 -67.85 -27.36 178.05 10 -70.04 -42.46 179.85 11 -67.80 -38.00 178.02 12 -59.04 -56.10 179.91 13 -63.31 -34.43 177.69 14 -66.55 -38.25 178.42 PROFILE 0 0.0816 0.0116 0.0425 0.0709 0.0145 0.1193 0.0186 0.0282 0.1230 0.0680 0.0058 0.0298 0.0540 0.0405 0.0720 0.0751 0.0627 0.0492 0.0014 0.0312 1 0.0657 0.0047 0.0758 0.0715 0.0189 0.1347 0.0299 0.0172 0.0834 0.0307 0.0053 0.0777 0.0880 0.0310 0.0478 0.0803 0.0764 0.0341 0.0013 0.0256 2 0.0715 0.0277 0.0062 0.0270 0.0581 0.0493 0.0129 0.1201 0.0376 0.1985 0.0498 0.0099 0.0284 0.0135 0.0364 0.0181 0.0425 0.1310 0.0107 0.0508 3 0.0243 0.0002 0.1394 0.0463 0.0009 0.0181 0.0123 0.0027 0.0378 0.0074 0.0012 0.0803 0.0508 0.0096 0.0204 0.2395 0.3038 0.0044 0.0000 0.0005 4 0.0922 0.0096 0.0788 0.1184 0.0427 0.0201 0.0118 0.0432 0.0585 0.0995 0.0190 0.0293 0.1309 0.0321 0.0541 0.0399 0.0200 0.0466 0.0061 0.0472 5 0.0812 0.0001 0.1735 0.2858 0.0068 0.0276 0.0066 0.0112 0.0796 0.0162 0.0047 0.0310 0.0176 0.0864 0.0457 0.0608 0.0278 0.0258 0.0080 0.0037 6 0.0544 0.0012 0.1387 0.3294 0.0053 0.0245 0.0107 0.0154 0.0692 0.0265 0.0077 0.0264 0.0077 0.1322 0.0265 0.0347 0.0449 0.0263 0.0081 0.0103 7 0.1169 0.0246 0.0038 0.0140 0.0840 0.0011 0.0017 0.1673 0.0469 0.2187 0.0252 0.0092 0.0013 0.0185 0.0286 0.0131 0.0228 0.1494 0.0103 0.0422 8 0.0773 0.0021 0.0597 0.1124 0.0146 0.0150 0.0086 0.0609 0.1494 0.1241 0.0208 0.0413 0.0016 0.0610 0.0906 0.0365 0.0389 0.0609 0.0138 0.0107 9 0.1328 0.0003 0.0931 0.1996 0.0036 0.0292 0.0130 0.0070 0.1749 0.0144 0.0080 0.0524 0.0071 0.0626 0.0906 0.0514 0.0392 0.0096 0.0018 0.0094 10 0.1134 0.0091 0.0191 0.0443 0.0773 0.0154 0.0148 0.0675 0.0504 0.1587 0.0710 0.0103 0.0005 0.0470 0.1009 0.0176 0.0402 0.0605 0.0384 0.0436 11 0.0980 0.0181 0.0038 0.0167 0.0793 0.0091 0.0021 0.1710 0.0233 0.2526 0.0439 0.0030 0.0029 0.0106 0.0191 0.0233 0.0250 0.1526 0.0160 0.0300 12 0.0865 0.0002 0.0624 0.1358 0.0058 0.0227 0.0309 0.0406 0.1652 0.0445 0.0091 0.0550 0.0055 0.0795 0.1074 0.0539 0.0325 0.0424 0.0050 0.0149 13 0.1009 0.0029 0.0847 0.1413 0.0242 0.0172 0.0221 0.0113 0.1150 0.0528 0.0137 0.0529 0.0013 0.0823 0.0893 0.0513 0.0562 0.0327 0.0129 0.0352 14 0.0946 0.0190 0.0091 0.0129 0.0811 0.0040 0.0129 0.1550 0.0323 0.2416 0.0670 0.0169 0.0006 0.0185 0.0174 0.0295 0.0267 0.0867 0.0114 0.0630 15 0.0657 0.0271 0.0082 0.0457 0.0518 0.0106 0.0274 0.0986 0.0560 0.1970 0.0676 0.0116 0.0105 0.0285 0.0609 0.0525 0.0313 0.1123 0.0094 0.0274 16 0.0798 0.0022 0.0941 0.1442 0.0116 0.0265 0.0144 0.0101 0.1628 0.0272 0.0087 0.0675 0.0121 0.0979 0.0856 0.0834 0.0569 0.0124 0.0000 0.0026 17 0.1043 0.0073 0.0455 0.1070 0.0071 0.0627 0.0151 0.0412 0.1557 0.0687 0.0178 0.0370 0.0156 0.0600 0.0789 0.0588 0.0513 0.0355 0.0007 0.0299 18 0.0755 0.0137 0.0332 0.0684 0.0272 0.1035 0.0163 0.0720 0.0633 0.1973 0.0260 0.0329 0.0382 0.0243 0.0190 0.0312 0.0347 0.0692 0.0108 0.0434 CLUSTER 15025 15 19 2 FROM 15025.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 2.52 PSEUDOCOUNT 0.2000 LINEARFIT -9.65209 0.03480 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1bnc B 17 ANGLES 0 -78.17 -33.91 177.76 1 -59.33 -54.26 179.85 2 -54.28 -42.67 177.25 3 -64.97 -32.29 179.25 4 -66.41 -57.92 -179.80 5 -43.15 -49.24 -179.63 6 -55.80 -33.63 -174.74 7 -87.44 -16.05 -174.51 8 85.62 38.78 178.91 9 -109.20 136.37 -178.02 10 -78.68 146.42 -176.53 11 -114.34 147.93 176.62 12 -127.40 121.35 -178.28 13 -113.29 118.23 177.03 14 -95.85 129.68 -178.09 PROFILE 0 0.1021 0.0054 0.0860 0.1231 0.0178 0.0238 0.0213 0.0294 0.1096 0.0643 0.0083 0.0263 0.0285 0.0701 0.0931 0.0752 0.0423 0.0568 0.0060 0.0106 1 0.1175 0.0041 0.0681 0.1522 0.0227 0.0523 0.0332 0.0142 0.1171 0.0344 0.0111 0.0387 0.0294 0.0620 0.0899 0.0513 0.0425 0.0318 0.0063 0.0213 2 0.1505 0.0084 0.0115 0.0123 0.0549 0.0108 0.0020 0.1403 0.0119 0.2311 0.0462 0.0140 0.0132 0.0123 0.0130 0.0148 0.0756 0.1102 0.0231 0.0440 3 0.1395 0.0197 0.0107 0.0344 0.0324 0.0102 0.0090 0.1555 0.0451 0.1531 0.0315 0.0179 0.0086 0.0300 0.0473 0.0252 0.0227 0.1699 0.0026 0.0349 4 0.1099 0.0009 0.1149 0.1649 0.0030 0.0199 0.0095 0.0129 0.1387 0.0352 0.0240 0.0530 0.0071 0.0707 0.1117 0.0503 0.0383 0.0236 0.0024 0.0091 5 0.1601 0.0059 0.0143 0.0747 0.0422 0.0188 0.0156 0.0741 0.0818 0.1362 0.0232 0.0077 0.0121 0.0294 0.0663 0.0211 0.0377 0.0681 0.0625 0.0482 6 0.3376 0.0708 0.0003 0.0011 0.0651 0.0180 0.0010 0.0467 0.0077 0.3198 0.0215 0.0033 0.0011 0.0044 0.0044 0.0195 0.0061 0.0513 0.0039 0.0165 7 0.1072 0.0015 0.0395 0.1192 0.0100 0.0097 0.0512 0.0333 0.1802 0.0482 0.0132 0.0346 0.0051 0.0733 0.1386 0.0367 0.0489 0.0345 0.0070 0.0082 8 0.1517 0.0002 0.0875 0.2000 0.0020 0.0311 0.0142 0.0053 0.1684 0.0299 0.0075 0.0442 0.0112 0.0786 0.0732 0.0653 0.0186 0.0069 0.0007 0.0035 9 0.1227 0.0064 0.0119 0.0553 0.0347 0.0140 0.0826 0.0116 0.0972 0.1435 0.0198 0.0806 0.0026 0.0712 0.0812 0.0457 0.0368 0.0209 0.0050 0.0563 10 0.0165 0.0013 0.0652 0.0152 0.0016 0.6647 0.0092 0.0009 0.0448 0.0010 0.0012 0.0944 0.0018 0.0228 0.0318 0.0173 0.0030 0.0031 0.0005 0.0039 11 0.0858 0.0110 0.0028 0.0030 0.0852 0.0266 0.0144 0.1967 0.0350 0.1753 0.0499 0.0017 0.0015 0.0040 0.0158 0.0113 0.0181 0.1680 0.0243 0.0695 12 0.0617 0.0016 0.0743 0.1141 0.0072 0.0321 0.0345 0.0264 0.1192 0.0230 0.0051 0.0419 0.1533 0.0377 0.0814 0.0632 0.0674 0.0303 0.0028 0.0226 13 0.0576 0.0342 0.0016 0.0068 0.0572 0.0098 0.0065 0.1470 0.0009 0.1112 0.0182 0.0019 0.0528 0.0010 0.0033 0.0191 0.0434 0.3734 0.0065 0.0477 14 0.0468 0.0083 0.0341 0.0573 0.0513 0.0332 0.0157 0.2173 0.0244 0.0962 0.0193 0.0204 0.0272 0.0172 0.0322 0.0362 0.0565 0.1462 0.0094 0.0507 15 0.1197 0.0217 0.0333 0.0361 0.0696 0.0224 0.0110 0.1200 0.0230 0.1464 0.0258 0.0157 0.0437 0.0123 0.0282 0.0409 0.0393 0.1607 0.0036 0.0264 16 0.0822 0.0351 0.1012 0.0648 0.0387 0.0396 0.0258 0.0792 0.0186 0.0819 0.0111 0.0273 0.0403 0.0188 0.0365 0.0602 0.0588 0.1094 0.0216 0.0489 17 0.0902 0.0263 0.0805 0.0674 0.0235 0.0772 0.0267 0.0496 0.0358 0.0479 0.0144 0.0462 0.0728 0.0110 0.0215 0.0864 0.0888 0.0882 0.0317 0.0140 18 0.0631 0.0047 0.0466 0.0716 0.0319 0.0921 0.0588 0.0546 0.0376 0.0419 0.0208 0.0468 0.0530 0.0197 0.0524 0.0942 0.0682 0.1113 0.0039 0.0268 CLUSTER 15106 15 19 2 FROM 15106.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.40 PSEUDOCOUNT 0.2000 LINEARFIT -6.75660 0.04641 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1oyc _ 163 ANGLES 0 -65.62 -39.61 -179.96 1 -63.68 -32.67 171.32 2 -73.65 -29.47 172.42 3 -62.89 -42.77 -177.24 4 -59.76 -37.52 172.44 5 -66.20 -36.61 178.73 6 -69.54 -29.45 177.61 7 -72.43 -37.47 173.80 8 -60.05 -50.28 -179.49 9 -62.53 -29.55 179.06 10 -65.58 -45.49 -173.61 11 -66.12 -43.68 -179.83 12 -63.25 -45.51 176.85 13 -67.23 -32.07 174.58 14 -71.37 -43.10 174.89 PROFILE 0 0.0884 0.0070 0.0830 0.1241 0.0228 0.0422 0.0185 0.0412 0.0780 0.0809 0.0225 0.0470 0.0305 0.0581 0.0542 0.0689 0.0568 0.0483 0.0076 0.0200 1 0.0821 0.0096 0.0752 0.0781 0.0304 0.0298 0.0186 0.0638 0.0630 0.1198 0.0265 0.0479 0.0259 0.0454 0.0490 0.0722 0.0643 0.0630 0.0094 0.0260 2 0.0895 0.0059 0.0600 0.1247 0.0212 0.0309 0.0175 0.0566 0.0906 0.1040 0.0173 0.0359 0.0396 0.0677 0.0689 0.0476 0.0365 0.0553 0.0087 0.0215 3 0.0997 0.0022 0.0972 0.1924 0.0097 0.0318 0.0199 0.0230 0.1014 0.0411 0.0116 0.0491 0.0161 0.0845 0.0741 0.0589 0.0436 0.0291 0.0035 0.0111 4 0.1024 0.0085 0.0558 0.1198 0.0368 0.0218 0.0232 0.0605 0.0738 0.1144 0.0255 0.0337 0.0052 0.0697 0.0597 0.0423 0.0440 0.0638 0.0110 0.0281 5 0.0962 0.0123 0.0194 0.0577 0.0504 0.0177 0.0146 0.1039 0.0629 0.1842 0.0377 0.0204 0.0034 0.0515 0.0618 0.0278 0.0347 0.0946 0.0154 0.0335 6 0.0922 0.0047 0.0708 0.1432 0.0141 0.0267 0.0197 0.0424 0.1134 0.0760 0.0164 0.0505 0.0104 0.0818 0.0855 0.0504 0.0387 0.0459 0.0038 0.0134 7 0.1104 0.0049 0.0715 0.1483 0.0153 0.0240 0.0207 0.0296 0.1129 0.0580 0.0160 0.0488 0.0078 0.0834 0.0883 0.0554 0.0468 0.0341 0.0054 0.0185 8 0.1146 0.0115 0.0206 0.0568 0.0547 0.0179 0.0183 0.1106 0.0481 0.1900 0.0387 0.0220 0.0020 0.0433 0.0401 0.0281 0.0358 0.0918 0.0173 0.0378 9 0.0938 0.0114 0.0280 0.0773 0.0375 0.0245 0.0171 0.0981 0.0753 0.1586 0.0310 0.0353 0.0027 0.0534 0.0658 0.0351 0.0352 0.0818 0.0090 0.0291 10 0.0969 0.0026 0.0877 0.1656 0.0057 0.0287 0.0202 0.0216 0.1267 0.0402 0.0101 0.0615 0.0094 0.0888 0.0935 0.0562 0.0453 0.0265 0.0029 0.0098 11 0.1155 0.0090 0.0504 0.1145 0.0340 0.0263 0.0246 0.0563 0.0840 0.1076 0.0228 0.0377 0.0059 0.0681 0.0629 0.0481 0.0439 0.0479 0.0117 0.0288 12 0.0985 0.0134 0.0115 0.0406 0.0619 0.0136 0.0148 0.1301 0.0399 0.2233 0.0427 0.0180 0.0019 0.0323 0.0344 0.0286 0.0337 0.0994 0.0174 0.0441 13 0.0908 0.0083 0.0561 0.1107 0.0206 0.0262 0.0209 0.0576 0.1079 0.1016 0.0221 0.0509 0.0055 0.0729 0.0824 0.0477 0.0394 0.0517 0.0041 0.0225 14 0.1052 0.0037 0.0767 0.1564 0.0098 0.0288 0.0224 0.0249 0.1261 0.0453 0.0116 0.0552 0.0107 0.0842 0.0857 0.0628 0.0467 0.0257 0.0063 0.0119 15 0.1077 0.0102 0.0297 0.0791 0.0423 0.0178 0.0203 0.0847 0.0727 0.1706 0.0325 0.0291 0.0041 0.0505 0.0553 0.0384 0.0389 0.0663 0.0123 0.0374 16 0.0907 0.0136 0.0238 0.0576 0.0529 0.0221 0.0206 0.0937 0.0688 0.1879 0.0347 0.0335 0.0037 0.0458 0.0499 0.0397 0.0332 0.0736 0.0101 0.0443 17 0.0903 0.0046 0.0702 0.1220 0.0126 0.0604 0.0212 0.0254 0.1226 0.0505 0.0126 0.0633 0.0220 0.0768 0.0836 0.0671 0.0462 0.0306 0.0031 0.0151 18 0.0965 0.0070 0.0631 0.1142 0.0175 0.0389 0.0259 0.0400 0.1032 0.0838 0.0157 0.0581 0.0176 0.0697 0.0754 0.0639 0.0457 0.0379 0.0050 0.0209 CLUSTER 15286 15 19 2 FROM 15286.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 62.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -8.59937 0.03192 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 3chy _ 111 ANGLES 0 -56.57 138.47 180.00 1 -89.55 163.94 179.43 2 -56.49 -44.02 -179.63 3 -62.15 -44.84 -179.80 4 -61.42 -39.68 178.82 5 -63.00 -42.95 -179.49 6 -67.34 -45.44 178.18 7 -57.36 -46.82 178.74 8 -63.55 -42.45 179.98 9 -60.78 -39.45 179.50 10 -62.99 -56.34 179.33 11 -56.13 -38.24 179.60 12 -60.48 -52.01 -179.06 13 -57.05 -45.25 179.85 14 -60.33 -44.99 -178.85 PROFILE 0 0.0883 0.0040 0.0545 0.0613 0.0182 0.1123 0.0148 0.0281 0.0968 0.0378 0.0153 0.0471 0.0692 0.0426 0.0925 0.0655 0.0651 0.0405 0.0152 0.0308 1 0.0620 0.0020 0.0956 0.0856 0.0161 0.1354 0.0222 0.0128 0.0932 0.0314 0.0062 0.0769 0.0622 0.0358 0.0524 0.0929 0.0615 0.0249 0.0029 0.0281 2 0.0487 0.0232 0.0083 0.0097 0.0700 0.0193 0.0026 0.1182 0.0194 0.3207 0.0513 0.0066 0.0386 0.0067 0.0152 0.0097 0.0229 0.1079 0.0622 0.0386 3 0.0250 0.0009 0.0947 0.0351 0.0006 0.0249 0.0057 0.0020 0.0248 0.0091 0.0024 0.0645 0.0523 0.0139 0.0225 0.3037 0.3100 0.0048 0.0009 0.0023 4 0.0831 0.0011 0.1210 0.2061 0.0126 0.0209 0.0093 0.0241 0.0911 0.0470 0.0072 0.0257 0.1099 0.0499 0.0654 0.0486 0.0268 0.0322 0.0020 0.0158 5 0.1093 0.0012 0.1418 0.3347 0.0023 0.0281 0.0122 0.0069 0.0660 0.0079 0.0022 0.0414 0.0098 0.0743 0.0437 0.0695 0.0267 0.0149 0.0017 0.0055 6 0.0530 0.0017 0.1433 0.3371 0.0036 0.0186 0.0126 0.0165 0.0504 0.0286 0.0057 0.0255 0.0048 0.1567 0.0173 0.0282 0.0555 0.0332 0.0008 0.0070 7 0.0815 0.0119 0.0276 0.0103 0.0626 0.0009 0.0042 0.1317 0.1207 0.1944 0.0339 0.0040 0.0013 0.0519 0.0649 0.0108 0.0209 0.1144 0.0273 0.0250 8 0.0936 0.0035 0.0705 0.1696 0.0036 0.0188 0.0140 0.0319 0.1497 0.0593 0.0103 0.0509 0.0041 0.1060 0.0853 0.0458 0.0378 0.0309 0.0040 0.0104 9 0.1505 0.0008 0.0555 0.1695 0.0174 0.0235 0.0206 0.0197 0.1319 0.0385 0.0186 0.0472 0.0092 0.0659 0.0791 0.0446 0.0515 0.0253 0.0026 0.0280 10 0.0822 0.0120 0.0029 0.0089 0.1289 0.0058 0.0074 0.1280 0.0180 0.2672 0.0703 0.0024 0.0006 0.0169 0.0257 0.0051 0.0295 0.1060 0.0375 0.0445 11 0.1033 0.0203 0.0105 0.0537 0.0465 0.0166 0.0176 0.1121 0.0734 0.2082 0.0285 0.0142 0.0052 0.0420 0.0580 0.0240 0.0287 0.1125 0.0054 0.0194 12 0.1079 0.0041 0.0870 0.1796 0.0036 0.0380 0.0238 0.0170 0.1413 0.0238 0.0046 0.0613 0.0052 0.0731 0.0717 0.0732 0.0548 0.0236 0.0005 0.0061 13 0.0967 0.0069 0.0545 0.0838 0.0800 0.0392 0.0286 0.0439 0.0843 0.1039 0.0148 0.0205 0.0062 0.0514 0.0747 0.0506 0.0302 0.0439 0.0218 0.0640 14 0.1161 0.0302 0.0132 0.0235 0.0757 0.0045 0.0011 0.1445 0.0139 0.2540 0.0545 0.0092 0.0007 0.0095 0.0095 0.0321 0.0226 0.1238 0.0297 0.0316 15 0.0877 0.0144 0.0421 0.1061 0.0283 0.0237 0.0227 0.0495 0.0894 0.0989 0.0372 0.0420 0.0112 0.0465 0.0750 0.0570 0.0513 0.0709 0.0072 0.0388 16 0.0943 0.0070 0.0947 0.1352 0.0082 0.0325 0.0102 0.0136 0.1510 0.0390 0.0104 0.0560 0.0064 0.0734 0.0876 0.0804 0.0548 0.0245 0.0068 0.0140 17 0.0870 0.0128 0.0417 0.0575 0.0584 0.0397 0.0195 0.0612 0.0801 0.1379 0.0446 0.0400 0.0114 0.0506 0.0435 0.0466 0.0537 0.0597 0.0093 0.0447 18 0.0799 0.0059 0.0472 0.0609 0.0343 0.1473 0.0092 0.0777 0.0621 0.1379 0.0259 0.0312 0.0408 0.0345 0.0249 0.0291 0.0351 0.0664 0.0114 0.0381 CLUSTER 15404 15 19 2 FROM 15404.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 98.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -6.30139 0.05109 0.49998 1.00000 COVARWEIGHT 0.00000 PARADIGM 1edg _ 143 ANGLES 0 -59.80 -39.49 179.06 1 -63.84 -35.14 177.63 2 -65.66 -47.14 178.43 3 -61.37 -41.09 179.58 4 -64.39 -40.43 178.16 5 -59.81 -47.65 179.20 6 -56.82 -44.94 179.16 7 -64.35 -41.37 179.66 8 -61.74 -47.04 178.60 9 -58.79 -46.43 -179.90 10 -61.49 -46.05 -179.68 11 -62.32 -44.68 -179.91 12 -63.51 -37.94 -179.21 13 -96.18 23.80 178.84 14 -71.63 152.21 179.34 PROFILE 0 0.0839 0.0109 0.0772 0.0898 0.0308 0.0421 0.0207 0.0508 0.0673 0.1027 0.0253 0.0491 0.0284 0.0494 0.0510 0.0722 0.0578 0.0556 0.0096 0.0253 1 0.0805 0.0101 0.0667 0.0884 0.0294 0.0343 0.0176 0.0583 0.0677 0.1158 0.0245 0.0439 0.0335 0.0529 0.0582 0.0651 0.0566 0.0604 0.0104 0.0258 2 0.0932 0.0033 0.0845 0.1618 0.0121 0.0348 0.0183 0.0324 0.0998 0.0609 0.0132 0.0448 0.0404 0.0773 0.0712 0.0568 0.0400 0.0370 0.0041 0.0142 3 0.1004 0.0052 0.0804 0.1610 0.0230 0.0291 0.0222 0.0375 0.0889 0.0671 0.0189 0.0414 0.0116 0.0731 0.0671 0.0541 0.0470 0.0431 0.0083 0.0208 4 0.1002 0.0139 0.0327 0.0727 0.0519 0.0211 0.0197 0.0907 0.0542 0.1642 0.0364 0.0234 0.0045 0.0516 0.0503 0.0313 0.0402 0.0891 0.0161 0.0357 5 0.0913 0.0105 0.0456 0.0964 0.0312 0.0253 0.0181 0.0705 0.0909 0.1249 0.0259 0.0361 0.0075 0.0652 0.0797 0.0390 0.0378 0.0690 0.0105 0.0247 6 0.0987 0.0037 0.0834 0.1590 0.0089 0.0282 0.0223 0.0245 0.1185 0.0485 0.0129 0.0565 0.0135 0.0880 0.0921 0.0547 0.0439 0.0274 0.0031 0.0122 7 0.1163 0.0099 0.0404 0.0935 0.0401 0.0223 0.0217 0.0680 0.0756 0.1320 0.0287 0.0341 0.0044 0.0585 0.0662 0.0417 0.0428 0.0608 0.0121 0.0309 8 0.1020 0.0142 0.0156 0.0521 0.0578 0.0209 0.0160 0.1150 0.0503 0.1957 0.0392 0.0214 0.0023 0.0408 0.0447 0.0292 0.0331 0.0983 0.0138 0.0377 9 0.0893 0.0064 0.0622 0.1261 0.0162 0.0287 0.0188 0.0532 0.1063 0.0857 0.0197 0.0498 0.0079 0.0759 0.0886 0.0479 0.0421 0.0501 0.0062 0.0189 10 0.1046 0.0051 0.0743 0.1471 0.0158 0.0294 0.0221 0.0304 0.1101 0.0595 0.0141 0.0517 0.0090 0.0816 0.0841 0.0551 0.0474 0.0323 0.0070 0.0194 11 0.1089 0.0120 0.0227 0.0674 0.0569 0.0183 0.0187 0.1037 0.0513 0.1819 0.0355 0.0244 0.0023 0.0438 0.0445 0.0325 0.0367 0.0832 0.0152 0.0403 12 0.0930 0.0123 0.0303 0.0704 0.0462 0.0208 0.0168 0.0959 0.0676 0.1724 0.0330 0.0314 0.0036 0.0487 0.0577 0.0367 0.0336 0.0823 0.0113 0.0359 13 0.0934 0.0048 0.0782 0.1427 0.0100 0.0294 0.0223 0.0279 0.1222 0.0551 0.0144 0.0596 0.0106 0.0844 0.0906 0.0601 0.0477 0.0296 0.0043 0.0128 14 0.1065 0.0080 0.0513 0.1117 0.0281 0.0232 0.0252 0.0531 0.0971 0.1077 0.0211 0.0423 0.0081 0.0677 0.0728 0.0500 0.0425 0.0441 0.0110 0.0285 15 0.1013 0.0148 0.0216 0.0552 0.0564 0.0188 0.0226 0.1014 0.0548 0.1938 0.0351 0.0299 0.0038 0.0407 0.0463 0.0338 0.0309 0.0792 0.0120 0.0478 16 0.0903 0.0093 0.0496 0.0968 0.0309 0.0284 0.0198 0.0562 0.1021 0.1061 0.0214 0.0472 0.0246 0.0651 0.0735 0.0539 0.0389 0.0525 0.0057 0.0280 17 0.0943 0.0045 0.0769 0.1286 0.0116 0.0491 0.0236 0.0239 0.1173 0.0500 0.0127 0.0649 0.0209 0.0773 0.0829 0.0710 0.0488 0.0261 0.0042 0.0114 18 0.0901 0.0092 0.0500 0.0861 0.0317 0.0452 0.0293 0.0574 0.0827 0.1253 0.0234 0.0494 0.0195 0.0548 0.0622 0.0503 0.0421 0.0506 0.0078 0.0330 CLUSTER 15448 15 19 2 FROM 15448.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -10.08040 0.03760 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1bnc B 15 ANGLES 0 -71.56 -30.83 176.65 1 -66.77 -36.93 179.49 2 -78.17 -33.91 177.76 3 -59.33 -54.26 179.85 4 -54.28 -42.67 177.25 5 -64.97 -32.29 179.25 6 -66.41 -57.92 -179.80 7 -43.15 -49.24 -179.63 8 -55.80 -33.63 -174.74 9 -87.44 -16.05 -174.51 10 85.62 38.78 178.91 11 -109.20 136.37 -178.02 12 -78.68 146.42 -176.53 13 -114.34 147.93 176.62 14 -127.40 121.35 -178.28 PROFILE 0 0.0690 0.0129 0.0806 0.0959 0.0307 0.0517 0.0342 0.0580 0.0296 0.0938 0.0130 0.0350 0.0383 0.0297 0.0464 0.0678 0.0581 0.0745 0.0188 0.0620 1 0.0868 0.0134 0.0362 0.0312 0.0544 0.0721 0.0041 0.0975 0.0120 0.1495 0.0413 0.0130 0.0254 0.0164 0.0397 0.0584 0.0504 0.1551 0.0069 0.0363 2 0.0995 0.0049 0.1016 0.1388 0.0159 0.0344 0.0240 0.0321 0.1049 0.0514 0.0082 0.0290 0.0358 0.0683 0.0858 0.0542 0.0392 0.0511 0.0062 0.0144 3 0.1155 0.0015 0.0755 0.1624 0.0208 0.0282 0.0387 0.0195 0.1058 0.0451 0.0120 0.0341 0.0242 0.0673 0.0852 0.0554 0.0441 0.0308 0.0090 0.0249 4 0.1332 0.0064 0.0014 0.0062 0.0521 0.0121 0.0101 0.1562 0.0101 0.2364 0.0497 0.0104 0.0089 0.0064 0.0080 0.0153 0.0805 0.1290 0.0219 0.0458 5 0.1365 0.0179 0.0075 0.0400 0.0299 0.0136 0.0131 0.1469 0.0779 0.1311 0.0248 0.0209 0.0069 0.0314 0.0547 0.0250 0.0377 0.1533 0.0044 0.0265 6 0.1288 0.0008 0.1077 0.1926 0.0036 0.0160 0.0097 0.0060 0.1311 0.0260 0.0173 0.0512 0.0138 0.0846 0.1027 0.0467 0.0376 0.0131 0.0017 0.0090 7 0.1426 0.0072 0.0098 0.0654 0.0558 0.0119 0.0183 0.0814 0.0808 0.1391 0.0188 0.0085 0.0086 0.0282 0.0806 0.0201 0.0457 0.0740 0.0544 0.0488 8 0.2778 0.0652 0.0011 0.0006 0.0809 0.0196 0.0000 0.0527 0.0060 0.3411 0.0253 0.0023 0.0006 0.0054 0.0146 0.0185 0.0059 0.0515 0.0095 0.0213 9 0.1123 0.0018 0.0465 0.1347 0.0026 0.0187 0.0398 0.0306 0.1723 0.0451 0.0154 0.0439 0.0045 0.0779 0.1266 0.0371 0.0467 0.0332 0.0029 0.0073 10 0.1436 0.0009 0.0926 0.2042 0.0016 0.0263 0.0120 0.0057 0.1663 0.0246 0.0076 0.0414 0.0074 0.0786 0.0875 0.0699 0.0196 0.0063 0.0006 0.0032 11 0.1059 0.0080 0.0142 0.0535 0.0312 0.0101 0.0893 0.0296 0.0783 0.1454 0.0251 0.0820 0.0025 0.0589 0.0955 0.0431 0.0423 0.0221 0.0057 0.0574 12 0.0119 0.0013 0.0601 0.0180 0.0010 0.6654 0.0101 0.0015 0.0462 0.0018 0.0015 0.0976 0.0013 0.0242 0.0330 0.0166 0.0025 0.0040 0.0003 0.0016 13 0.0723 0.0156 0.0017 0.0018 0.0905 0.0173 0.0128 0.2159 0.0304 0.1762 0.0543 0.0027 0.0003 0.0045 0.0142 0.0081 0.0123 0.1694 0.0245 0.0751 14 0.0551 0.0021 0.0692 0.0959 0.0048 0.0365 0.0282 0.0242 0.1210 0.0224 0.0058 0.0579 0.1545 0.0354 0.0869 0.0782 0.0716 0.0277 0.0024 0.0205 15 0.0476 0.0384 0.0017 0.0075 0.0507 0.0047 0.0122 0.1648 0.0016 0.1346 0.0130 0.0045 0.0646 0.0013 0.0043 0.0120 0.0389 0.3291 0.0091 0.0594 16 0.0557 0.0054 0.0560 0.0612 0.0308 0.0399 0.0153 0.1633 0.0339 0.0920 0.0110 0.0330 0.0391 0.0193 0.0445 0.0469 0.0622 0.1437 0.0109 0.0358 17 0.0978 0.0160 0.0381 0.0429 0.0685 0.0479 0.0129 0.1059 0.0286 0.1165 0.0304 0.0255 0.0521 0.0199 0.0372 0.0488 0.0311 0.1404 0.0089 0.0307 18 0.0772 0.0289 0.0873 0.0695 0.0355 0.0596 0.0289 0.0840 0.0206 0.0999 0.0197 0.0231 0.0383 0.0210 0.0457 0.0647 0.0446 0.0957 0.0195 0.0363 CLUSTER 15548 15 19 2 FROM 15548.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.84 PSEUDOCOUNT 0.2000 LINEARFIT -6.80670 0.03982 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1pvd A 196 ANGLES 0 -58.17 -39.41 177.29 1 -67.87 -42.91 -179.60 2 -63.50 -40.09 175.91 3 -63.14 -46.90 -176.47 4 -57.22 -39.83 177.11 5 -59.91 -40.16 178.85 6 -72.69 -38.07 176.74 7 -65.60 -37.35 174.58 8 -63.50 -36.23 173.27 9 -61.49 -46.51 177.29 10 -56.37 -46.02 177.92 11 -52.07 -50.56 -179.97 12 -62.80 -29.27 173.16 13 -77.02 -51.80 177.67 14 -60.26 -34.61 -176.50 PROFILE 0 0.0733 0.0034 0.0776 0.1193 0.0127 0.0363 0.0216 0.0484 0.0892 0.0964 0.0165 0.0532 0.0428 0.0651 0.0667 0.0612 0.0432 0.0492 0.0049 0.0190 1 0.1032 0.0021 0.1025 0.1913 0.0072 0.0411 0.0167 0.0166 0.0982 0.0356 0.0086 0.0509 0.0354 0.0813 0.0585 0.0663 0.0487 0.0237 0.0021 0.0098 2 0.1019 0.0058 0.0663 0.1310 0.0349 0.0272 0.0241 0.0558 0.0805 0.0997 0.0237 0.0290 0.0108 0.0702 0.0559 0.0450 0.0406 0.0613 0.0121 0.0241 3 0.0909 0.0104 0.0200 0.0599 0.0506 0.0263 0.0175 0.1020 0.0625 0.1800 0.0354 0.0172 0.0035 0.0561 0.0605 0.0287 0.0317 0.0913 0.0195 0.0359 4 0.0817 0.0021 0.0804 0.1541 0.0098 0.0278 0.0184 0.0383 0.1107 0.0680 0.0138 0.0549 0.0117 0.0979 0.0886 0.0497 0.0380 0.0421 0.0039 0.0084 5 0.1189 0.0040 0.0682 0.1598 0.0145 0.0251 0.0162 0.0242 0.1154 0.0516 0.0119 0.0506 0.0081 0.0874 0.0873 0.0575 0.0488 0.0319 0.0044 0.0143 6 0.1078 0.0125 0.0226 0.0601 0.0601 0.0155 0.0191 0.1055 0.0456 0.1980 0.0394 0.0218 0.0021 0.0399 0.0427 0.0284 0.0371 0.0905 0.0141 0.0370 7 0.0870 0.0085 0.0237 0.0776 0.0393 0.0252 0.0169 0.1016 0.0757 0.1571 0.0300 0.0399 0.0023 0.0527 0.0636 0.0308 0.0306 0.0937 0.0126 0.0311 8 0.0973 0.0021 0.0955 0.1767 0.0044 0.0299 0.0162 0.0189 0.1250 0.0368 0.0092 0.0627 0.0105 0.0912 0.0894 0.0568 0.0430 0.0246 0.0024 0.0073 9 0.1172 0.0074 0.0513 0.1257 0.0302 0.0297 0.0240 0.0509 0.0923 0.0938 0.0200 0.0337 0.0051 0.0675 0.0715 0.0500 0.0482 0.0476 0.0067 0.0272 10 0.1063 0.0153 0.0091 0.0293 0.0711 0.0149 0.0141 0.1357 0.0326 0.2365 0.0419 0.0163 0.0016 0.0236 0.0306 0.0275 0.0333 0.1044 0.0136 0.0423 11 0.0865 0.0058 0.0578 0.1154 0.0181 0.0259 0.0224 0.0565 0.1066 0.0911 0.0194 0.0524 0.0050 0.0727 0.0829 0.0471 0.0435 0.0643 0.0038 0.0229 12 0.1064 0.0020 0.0869 0.1753 0.0065 0.0291 0.0214 0.0198 0.1255 0.0325 0.0118 0.0572 0.0106 0.0915 0.0758 0.0621 0.0480 0.0236 0.0041 0.0100 13 0.1135 0.0101 0.0268 0.0826 0.0420 0.0162 0.0186 0.0953 0.0664 0.1849 0.0319 0.0214 0.0035 0.0436 0.0541 0.0302 0.0372 0.0658 0.0180 0.0379 14 0.1030 0.0147 0.0164 0.0547 0.0499 0.0166 0.0099 0.1166 0.0619 0.2056 0.0407 0.0268 0.0035 0.0394 0.0456 0.0329 0.0267 0.0827 0.0143 0.0380 15 0.1027 0.0066 0.0716 0.1432 0.0089 0.0265 0.0193 0.0254 0.1333 0.0543 0.0126 0.0613 0.0081 0.0874 0.0906 0.0603 0.0442 0.0310 0.0032 0.0093 16 0.1092 0.0047 0.0678 0.1374 0.0124 0.0231 0.0232 0.0308 0.1208 0.0682 0.0146 0.0541 0.0056 0.0801 0.0871 0.0702 0.0447 0.0293 0.0032 0.0135 17 0.0912 0.0102 0.0281 0.0705 0.0449 0.0439 0.0306 0.0813 0.0642 0.1790 0.0275 0.0410 0.0087 0.0399 0.0457 0.0403 0.0319 0.0642 0.0100 0.0470 18 0.0759 0.0049 0.0577 0.0900 0.0243 0.0898 0.0216 0.0489 0.0991 0.0898 0.0173 0.0571 0.0313 0.0630 0.0650 0.0474 0.0379 0.0460 0.0069 0.0260 CLUSTER 15577 15 19 2 FROM 15577.2.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -9.62813 0.03499 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1bnc B 13 ANGLES 0 -63.25 -24.46 178.47 1 -70.40 -41.16 178.00 2 -71.56 -30.83 176.65 3 -66.77 -36.93 179.49 4 -78.17 -33.91 177.76 5 -59.33 -54.26 179.85 6 -54.28 -42.67 177.25 7 -64.97 -32.29 179.25 8 -66.41 -57.92 -179.80 9 -43.15 -49.24 -179.63 10 -55.80 -33.63 -174.74 11 -87.44 -16.05 -174.51 12 85.62 38.78 178.91 13 -109.20 136.37 -178.02 14 -78.68 146.42 -176.53 PROFILE 0 0.0709 0.0131 0.0794 0.0855 0.0274 0.0774 0.0157 0.0337 0.0828 0.0536 0.0135 0.0322 0.0912 0.0485 0.0849 0.0747 0.0459 0.0413 0.0137 0.0147 1 0.0914 0.0024 0.1051 0.1951 0.0163 0.1068 0.0189 0.0136 0.0573 0.0235 0.0028 0.0517 0.0497 0.0537 0.0492 0.0732 0.0378 0.0281 0.0036 0.0199 2 0.0776 0.0148 0.0687 0.0964 0.0352 0.0327 0.0216 0.0894 0.0623 0.1350 0.0187 0.0195 0.0129 0.0443 0.0411 0.0338 0.0402 0.0843 0.0129 0.0588 3 0.0943 0.0153 0.0043 0.0233 0.0378 0.0582 0.0030 0.1284 0.0261 0.2035 0.0378 0.0055 0.0092 0.0114 0.0358 0.0317 0.0465 0.1779 0.0084 0.0415 4 0.0976 0.0035 0.1101 0.1522 0.0178 0.0422 0.0181 0.0297 0.1163 0.0473 0.0085 0.0386 0.0175 0.0801 0.0994 0.0437 0.0382 0.0250 0.0063 0.0080 5 0.1087 0.0021 0.0578 0.1532 0.0192 0.0181 0.0427 0.0270 0.0999 0.0572 0.0380 0.0411 0.0144 0.0680 0.0925 0.0492 0.0443 0.0263 0.0179 0.0225 6 0.1132 0.0081 0.0024 0.0176 0.0798 0.0075 0.0024 0.1756 0.0102 0.2276 0.0490 0.0079 0.0078 0.0123 0.0014 0.0088 0.0537 0.1365 0.0197 0.0582 7 0.1147 0.0189 0.0173 0.0395 0.0225 0.0226 0.0212 0.1230 0.0871 0.1382 0.0265 0.0149 0.0020 0.0313 0.0651 0.0271 0.0418 0.1572 0.0042 0.0247 8 0.1232 0.0006 0.1294 0.1795 0.0020 0.0172 0.0124 0.0065 0.1179 0.0307 0.0099 0.0557 0.0163 0.0838 0.0964 0.0613 0.0405 0.0084 0.0017 0.0065 9 0.1318 0.0145 0.0127 0.0629 0.0592 0.0171 0.0291 0.0757 0.0846 0.1546 0.0286 0.0149 0.0047 0.0303 0.0686 0.0227 0.0349 0.0565 0.0413 0.0553 10 0.2750 0.0555 0.0001 0.0006 0.0553 0.0234 0.0005 0.0659 0.0058 0.3369 0.0511 0.0023 0.0032 0.0041 0.0253 0.0208 0.0065 0.0465 0.0040 0.0174 11 0.1068 0.0013 0.0415 0.1080 0.0068 0.0160 0.0453 0.0320 0.1809 0.0487 0.0187 0.0485 0.0052 0.0601 0.1376 0.0470 0.0435 0.0401 0.0041 0.0081 12 0.1326 0.0020 0.0964 0.2153 0.0008 0.0319 0.0144 0.0036 0.1494 0.0173 0.0047 0.0437 0.0077 0.0836 0.0891 0.0732 0.0213 0.0089 0.0007 0.0035 13 0.1281 0.0086 0.0258 0.0529 0.0308 0.0100 0.0844 0.0299 0.0747 0.1562 0.0237 0.0784 0.0022 0.0527 0.0834 0.0428 0.0238 0.0261 0.0120 0.0534 14 0.0099 0.0012 0.0692 0.0175 0.0002 0.6863 0.0113 0.0002 0.0437 0.0037 0.0003 0.0739 0.0008 0.0264 0.0228 0.0236 0.0031 0.0046 0.0001 0.0013 15 0.0902 0.0206 0.0014 0.0009 0.1064 0.0220 0.0149 0.2072 0.0169 0.1424 0.0483 0.0020 0.0011 0.0042 0.0121 0.0160 0.0098 0.1896 0.0125 0.0815 16 0.0536 0.0032 0.1063 0.0867 0.0037 0.0354 0.0237 0.0158 0.1257 0.0179 0.0052 0.0699 0.1098 0.0450 0.0710 0.0981 0.0836 0.0255 0.0023 0.0175 17 0.0409 0.0132 0.0203 0.0334 0.0523 0.0369 0.0055 0.1441 0.0115 0.1211 0.0093 0.0167 0.0543 0.0215 0.0274 0.0243 0.0527 0.2455 0.0204 0.0487 18 0.0539 0.0093 0.0624 0.0908 0.0402 0.0301 0.0216 0.1416 0.0372 0.0753 0.0130 0.0205 0.0457 0.0202 0.0514 0.0479 0.0555 0.1415 0.0146 0.0272 CLUSTER 15585 15 19 2 FROM 15585.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 72.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -25.94101 0.07943 0.49999 1.00000 COVARWEIGHT 0.00000 PARADIGM 1ltd A 263 ANGLES 0 -64.70 -44.27 176.74 1 -62.08 -45.11 179.14 2 -53.48 -52.04 176.98 3 -56.25 -47.66 -179.05 4 -67.79 -50.75 -179.41 5 -54.23 -49.02 179.78 6 -64.56 -39.54 176.40 7 -64.79 -42.47 176.95 8 -63.30 -31.51 178.96 9 -79.72 -13.38 -179.79 10 108.92 12.75 177.67 11 -60.92 159.75 178.06 12 -102.49 -38.62 -176.00 13 -154.14 170.94 179.92 14 -127.41 152.48 -178.87 PROFILE 0 0.0967 0.0098 0.0695 0.0697 0.0156 0.0642 0.0127 0.0881 0.0773 0.0778 0.0124 0.0424 0.0614 0.0327 0.0381 0.0702 0.0771 0.0716 0.0033 0.0094 1 0.1117 0.0155 0.0305 0.0092 0.0225 0.0442 0.0173 0.0617 0.0266 0.1314 0.0302 0.0237 0.0604 0.0386 0.0212 0.0751 0.1495 0.0625 0.0069 0.0613 2 0.0865 0.0054 0.0361 0.0719 0.0231 0.0461 0.0119 0.0806 0.0769 0.1040 0.0206 0.0135 0.0542 0.0535 0.0799 0.0347 0.0521 0.1127 0.0068 0.0296 3 0.1091 0.0017 0.1042 0.2155 0.0073 0.0268 0.0212 0.0082 0.0895 0.0348 0.0285 0.0715 0.0120 0.0653 0.0492 0.0741 0.0522 0.0198 0.0000 0.0090 4 0.1562 0.0035 0.0701 0.0979 0.0281 0.0233 0.0085 0.0948 0.0462 0.1083 0.0191 0.0139 0.0044 0.0591 0.0291 0.0304 0.0597 0.1026 0.0067 0.0380 5 0.2294 0.0259 0.0015 0.0021 0.0223 0.0174 0.0005 0.1976 0.0041 0.1932 0.0243 0.0005 0.0040 0.0048 0.0032 0.0136 0.0311 0.2184 0.0005 0.0058 6 0.0901 0.0007 0.1512 0.1610 0.0031 0.0315 0.0078 0.0251 0.1247 0.0439 0.0110 0.0420 0.0211 0.0871 0.1225 0.0294 0.0163 0.0259 0.0002 0.0053 7 0.1419 0.0031 0.0560 0.1164 0.0235 0.0153 0.0268 0.0436 0.0541 0.1312 0.0256 0.0444 0.0042 0.0524 0.0848 0.0305 0.0514 0.0354 0.0096 0.0496 8 0.3357 0.0282 0.0017 0.0029 0.0203 0.0127 0.0280 0.0865 0.0010 0.2846 0.0492 0.0009 0.0007 0.0120 0.0017 0.0320 0.0092 0.0538 0.0084 0.0304 9 0.1341 0.0120 0.0262 0.0806 0.0226 0.0163 0.0215 0.1427 0.1207 0.1256 0.0204 0.0080 0.0027 0.0307 0.0549 0.0136 0.0150 0.1303 0.0076 0.0144 10 0.1566 0.0002 0.1302 0.2280 0.0012 0.0221 0.0284 0.0043 0.1137 0.0149 0.0047 0.0556 0.0045 0.0658 0.0642 0.0754 0.0222 0.0051 0.0010 0.0019 11 0.2574 0.0083 0.0262 0.0515 0.0078 0.0395 0.0351 0.0264 0.0441 0.1554 0.0296 0.0505 0.0011 0.0659 0.0445 0.0611 0.0311 0.0173 0.0220 0.0255 12 0.0071 0.0001 0.0293 0.0090 0.0010 0.7945 0.0146 0.0007 0.0383 0.0020 0.0002 0.0549 0.0012 0.0144 0.0105 0.0152 0.0047 0.0011 0.0000 0.0012 13 0.2847 0.0306 0.0007 0.0039 0.1146 0.0080 0.0014 0.1308 0.0014 0.0368 0.0153 0.0014 0.0147 0.0018 0.0235 0.0156 0.0351 0.2366 0.0007 0.0424 14 0.0565 0.0065 0.3280 0.0494 0.0023 0.0178 0.0167 0.0053 0.1526 0.0027 0.0015 0.0831 0.0072 0.0458 0.0612 0.0521 0.0923 0.0138 0.0002 0.0049 15 0.1639 0.0125 0.0041 0.0669 0.0294 0.1684 0.0271 0.0545 0.0706 0.0721 0.0155 0.0057 0.0014 0.0087 0.0421 0.0407 0.0748 0.0938 0.0281 0.0197 16 0.0173 0.0033 0.0000 0.0000 0.0828 0.0002 0.0000 0.3379 0.0000 0.1439 0.0261 0.0000 0.0011 0.0032 0.0002 0.0021 0.0087 0.3478 0.0065 0.0190 17 0.0621 0.0049 0.0475 0.0175 0.0276 0.0263 0.0175 0.1600 0.0571 0.0897 0.0294 0.0368 0.0201 0.0352 0.0810 0.0312 0.0076 0.1673 0.0452 0.0360 18 0.0639 0.0338 0.0070 0.0017 0.0618 0.0078 0.0244 0.1839 0.0002 0.2034 0.0402 0.0312 0.0012 0.0005 0.0010 0.0206 0.0666 0.2126 0.0010 0.0370 CLUSTER 15610 15 19 2 FROM 15610.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 2.52 PSEUDOCOUNT 0.2000 LINEARFIT -8.99577 0.03395 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 2end _ 69 ANGLES 0 -65.81 -35.44 -179.27 1 -71.78 -34.30 -178.99 2 -62.75 -38.95 177.37 3 -55.22 -50.87 179.64 4 -60.98 -41.74 -178.23 5 -62.40 -46.09 -179.57 6 -59.36 -48.47 -176.81 7 -59.34 -35.88 -179.10 8 -72.19 -38.85 176.67 9 -58.28 -47.91 179.50 10 -64.29 -42.96 178.79 11 -54.86 -38.37 -177.79 12 -82.12 -2.25 178.59 13 83.15 18.86 -178.40 14 -76.26 146.29 -179.77 PROFILE 0 0.0752 0.0128 0.1057 0.0295 0.0286 0.0540 0.0241 0.0318 0.0450 0.0730 0.0116 0.0545 0.0546 0.0264 0.0659 0.1176 0.0862 0.0468 0.0150 0.0417 1 0.0690 0.0125 0.0903 0.1006 0.0293 0.0548 0.0180 0.0362 0.0877 0.0586 0.0110 0.0320 0.0880 0.0466 0.0738 0.0653 0.0389 0.0510 0.0128 0.0238 2 0.1060 0.0020 0.0925 0.2099 0.0131 0.0633 0.0159 0.0131 0.0743 0.0273 0.0065 0.0542 0.0511 0.0662 0.0440 0.0721 0.0377 0.0277 0.0042 0.0190 3 0.1020 0.0079 0.0762 0.0929 0.0302 0.0347 0.0262 0.0662 0.0662 0.1197 0.0195 0.0223 0.0087 0.0423 0.0492 0.0355 0.0496 0.0722 0.0177 0.0608 4 0.0993 0.0215 0.0062 0.0286 0.0408 0.0375 0.0033 0.1251 0.0178 0.1938 0.0348 0.0069 0.0081 0.0215 0.0305 0.0280 0.0579 0.1928 0.0099 0.0357 5 0.0912 0.0025 0.1178 0.1326 0.0128 0.0303 0.0228 0.0307 0.1230 0.0411 0.0103 0.0421 0.0182 0.0830 0.0991 0.0463 0.0438 0.0309 0.0090 0.0126 6 0.1270 0.0021 0.0552 0.1438 0.0156 0.0180 0.0399 0.0177 0.1134 0.0488 0.0300 0.0417 0.0145 0.0664 0.0912 0.0715 0.0455 0.0249 0.0106 0.0222 7 0.1181 0.0082 0.0030 0.0143 0.0867 0.0099 0.0138 0.1553 0.0110 0.2030 0.0431 0.0085 0.0072 0.0223 0.0076 0.0157 0.0519 0.1405 0.0230 0.0570 8 0.0991 0.0242 0.0120 0.0439 0.0215 0.0133 0.0156 0.1225 0.0917 0.1716 0.0294 0.0185 0.0017 0.0287 0.0633 0.0196 0.0411 0.1467 0.0110 0.0248 9 0.1142 0.0007 0.1388 0.1688 0.0019 0.0190 0.0154 0.0051 0.1183 0.0287 0.0092 0.0542 0.0185 0.0878 0.0971 0.0571 0.0481 0.0082 0.0035 0.0054 10 0.1180 0.0130 0.0189 0.0646 0.0591 0.0154 0.0266 0.0729 0.0738 0.1444 0.0320 0.0182 0.0009 0.0383 0.0907 0.0326 0.0345 0.0547 0.0307 0.0608 11 0.2341 0.0500 0.0008 0.0007 0.0509 0.0144 0.0005 0.0703 0.0049 0.3896 0.0642 0.0019 0.0020 0.0036 0.0217 0.0208 0.0060 0.0430 0.0044 0.0164 12 0.0838 0.0016 0.0451 0.1402 0.0064 0.0175 0.0363 0.0363 0.1808 0.0719 0.0126 0.0381 0.0047 0.0492 0.1258 0.0422 0.0435 0.0502 0.0042 0.0095 13 0.1368 0.0024 0.1043 0.1979 0.0014 0.0294 0.0151 0.0100 0.1586 0.0119 0.0043 0.0411 0.0059 0.0793 0.0899 0.0701 0.0257 0.0127 0.0008 0.0024 14 0.1316 0.0064 0.0244 0.0556 0.0307 0.0097 0.0801 0.0287 0.0812 0.1475 0.0331 0.0837 0.0012 0.0516 0.0734 0.0549 0.0204 0.0216 0.0184 0.0457 15 0.0116 0.0020 0.0510 0.0211 0.0008 0.6919 0.0098 0.0002 0.0510 0.0033 0.0010 0.0703 0.0008 0.0295 0.0256 0.0222 0.0026 0.0041 0.0001 0.0010 16 0.0728 0.0169 0.0022 0.0017 0.0967 0.0206 0.0154 0.1949 0.0262 0.1698 0.0449 0.0016 0.0012 0.0053 0.0104 0.0113 0.0126 0.2000 0.0107 0.0848 17 0.0354 0.0034 0.0996 0.0745 0.0065 0.0435 0.0198 0.0485 0.1176 0.0373 0.0044 0.0668 0.1094 0.0431 0.0595 0.0891 0.0769 0.0426 0.0018 0.0205 18 0.0494 0.0139 0.0322 0.0559 0.0430 0.0410 0.0088 0.1065 0.0259 0.0984 0.0094 0.0169 0.0709 0.0247 0.0434 0.0358 0.0533 0.1969 0.0206 0.0531 CLUSTER 15901 15 19 2 FROM 15901.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 71.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -24.73156 0.07410 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1ltd A 264 ANGLES 0 -69.83 -35.39 179.22 1 -65.01 -42.52 -177.62 2 -66.59 -37.49 -178.74 3 -64.19 -43.87 179.49 4 -63.45 -56.68 -175.68 5 -64.35 -23.20 175.42 6 -69.85 -38.97 177.53 7 -70.73 -35.27 179.10 8 -70.78 -11.30 171.84 9 88.87 30.74 167.43 10 -66.40 160.41 -172.96 11 -107.44 -4.01 -178.43 12 -160.46 158.76 177.28 13 -115.57 119.20 -178.58 14 -107.65 119.74 -174.52 PROFILE 0 0.1035 0.0202 0.0227 0.0082 0.0288 0.0481 0.0174 0.0633 0.0266 0.1452 0.0282 0.0172 0.0362 0.0415 0.0213 0.0822 0.1537 0.0606 0.0065 0.0683 1 0.0944 0.0056 0.0235 0.0649 0.0286 0.0511 0.0137 0.0852 0.0778 0.1163 0.0219 0.0117 0.0377 0.0560 0.0688 0.0277 0.0551 0.1214 0.0072 0.0315 2 0.1027 0.0020 0.0978 0.2143 0.0087 0.0257 0.0226 0.0060 0.0918 0.0394 0.0317 0.0862 0.0106 0.0702 0.0475 0.0694 0.0476 0.0190 0.0000 0.0070 3 0.1966 0.0035 0.0759 0.1089 0.0236 0.0262 0.0074 0.0738 0.0493 0.0882 0.0140 0.0139 0.0042 0.0614 0.0245 0.0345 0.0593 0.0858 0.0068 0.0422 4 0.2422 0.0293 0.0000 0.0065 0.0244 0.0168 0.0006 0.1890 0.0038 0.1810 0.0244 0.0006 0.0059 0.0041 0.0030 0.0225 0.0380 0.2025 0.0003 0.0052 5 0.0940 0.0008 0.1583 0.1495 0.0018 0.0331 0.0064 0.0313 0.1135 0.0438 0.0143 0.0431 0.0249 0.0879 0.1126 0.0262 0.0192 0.0272 0.0000 0.0119 6 0.1416 0.0033 0.0675 0.1334 0.0273 0.0165 0.0283 0.0365 0.0508 0.1100 0.0116 0.0547 0.0048 0.0456 0.0721 0.0316 0.0550 0.0381 0.0100 0.0613 7 0.3144 0.0290 0.0017 0.0031 0.0214 0.0204 0.0305 0.0836 0.0006 0.3103 0.0542 0.0011 0.0009 0.0133 0.0011 0.0281 0.0101 0.0437 0.0095 0.0232 8 0.1514 0.0045 0.0224 0.0614 0.0250 0.0161 0.0228 0.1476 0.1161 0.1235 0.0213 0.0072 0.0028 0.0308 0.0503 0.0139 0.0160 0.1475 0.0070 0.0125 9 0.1610 0.0003 0.1290 0.2184 0.0008 0.0226 0.0318 0.0046 0.1178 0.0168 0.0029 0.0658 0.0049 0.0627 0.0569 0.0751 0.0208 0.0052 0.0009 0.0019 10 0.2392 0.0066 0.0276 0.0586 0.0080 0.0384 0.0369 0.0426 0.0493 0.1463 0.0279 0.0411 0.0010 0.0774 0.0462 0.0478 0.0334 0.0191 0.0247 0.0279 11 0.0075 0.0001 0.0325 0.0067 0.0011 0.8004 0.0150 0.0006 0.0398 0.0019 0.0003 0.0503 0.0011 0.0136 0.0092 0.0137 0.0042 0.0009 0.0000 0.0011 12 0.3032 0.0329 0.0006 0.0036 0.1210 0.0098 0.0016 0.1157 0.0016 0.0355 0.0158 0.0013 0.0111 0.0018 0.0268 0.0161 0.0155 0.2462 0.0003 0.0396 13 0.0582 0.0062 0.3339 0.0586 0.0023 0.0142 0.0118 0.0049 0.1535 0.0014 0.0000 0.0893 0.0037 0.0506 0.0552 0.0472 0.0942 0.0107 0.0000 0.0040 14 0.1465 0.0134 0.0025 0.0654 0.0188 0.1722 0.0206 0.0615 0.0678 0.0730 0.0166 0.0082 0.0016 0.0091 0.0379 0.0450 0.0816 0.1086 0.0314 0.0183 15 0.0145 0.0039 0.0000 0.0000 0.0867 0.0000 0.0000 0.3384 0.0000 0.1389 0.0185 0.0000 0.0006 0.0006 0.0003 0.0016 0.0077 0.3704 0.0062 0.0116 16 0.0756 0.0039 0.0273 0.0174 0.0240 0.0316 0.0016 0.1614 0.0611 0.0845 0.0266 0.0415 0.0228 0.0541 0.0743 0.0341 0.0051 0.1691 0.0347 0.0494 17 0.0679 0.0374 0.0108 0.0003 0.0657 0.0084 0.0283 0.1853 0.0003 0.1940 0.0424 0.0449 0.0003 0.0029 0.0006 0.0247 0.0467 0.1977 0.0003 0.0413 18 0.0322 0.0213 0.1307 0.0458 0.0571 0.1761 0.0564 0.0148 0.0303 0.0470 0.0159 0.0364 0.0226 0.0058 0.0306 0.0710 0.0844 0.0829 0.0278 0.0110 CLUSTER 15905 15 19 2 FROM 15905.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -9.76716 0.03820 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 2dkb _ 226 ANGLES 0 -60.94 -46.68 179.92 1 -62.52 -40.68 177.22 2 -64.69 -39.56 179.25 3 -62.76 -47.99 -179.86 4 -62.24 -35.46 178.29 5 -66.09 -41.09 177.38 6 -60.94 -46.89 -179.83 7 -58.60 -46.46 -179.87 8 -61.91 -38.10 -179.51 9 -63.40 -21.25 179.74 10 -104.97 11.59 178.99 11 68.96 24.14 178.05 12 -95.65 134.76 178.33 13 -87.37 155.27 179.68 14 -121.31 126.78 179.98 PROFILE 0 0.0811 0.0034 0.1018 0.1718 0.0175 0.1005 0.0171 0.0218 0.0579 0.0615 0.0153 0.0435 0.0586 0.0515 0.0613 0.0580 0.0294 0.0259 0.0055 0.0167 1 0.0743 0.0131 0.1087 0.0783 0.0413 0.0393 0.0242 0.0605 0.0389 0.0958 0.0139 0.0353 0.0385 0.0432 0.0348 0.0712 0.0549 0.0635 0.0149 0.0555 2 0.0769 0.0166 0.0132 0.0383 0.0456 0.0621 0.0055 0.1134 0.0363 0.1718 0.0390 0.0086 0.0335 0.0212 0.0423 0.0263 0.0456 0.1511 0.0143 0.0384 3 0.0992 0.0028 0.1209 0.1667 0.0127 0.0300 0.0194 0.0277 0.1058 0.0481 0.0059 0.0349 0.0186 0.0732 0.0920 0.0508 0.0396 0.0356 0.0055 0.0107 4 0.1041 0.0038 0.0718 0.1696 0.0288 0.0160 0.0387 0.0338 0.0865 0.0490 0.0250 0.0370 0.0165 0.0680 0.0802 0.0506 0.0456 0.0287 0.0186 0.0278 5 0.0930 0.0056 0.0058 0.0109 0.1027 0.0108 0.0089 0.1650 0.0072 0.2470 0.0526 0.0061 0.0078 0.0067 0.0058 0.0105 0.0505 0.1310 0.0342 0.0377 6 0.0986 0.0146 0.0120 0.0472 0.0276 0.0202 0.0120 0.1136 0.1032 0.1536 0.0341 0.0127 0.0117 0.0275 0.0716 0.0239 0.0403 0.1402 0.0062 0.0291 7 0.1423 0.0006 0.1081 0.1587 0.0026 0.0183 0.0121 0.0170 0.1349 0.0327 0.0130 0.0530 0.0162 0.0762 0.0987 0.0588 0.0339 0.0115 0.0026 0.0087 8 0.1307 0.0071 0.0096 0.0631 0.0740 0.0226 0.0180 0.0837 0.0744 0.1609 0.0274 0.0086 0.0045 0.0294 0.0653 0.0185 0.0411 0.0795 0.0348 0.0469 9 0.2351 0.0626 0.0011 0.0047 0.0625 0.0304 0.0004 0.0701 0.0078 0.3479 0.0442 0.0019 0.0012 0.0037 0.0219 0.0232 0.0100 0.0494 0.0016 0.0203 10 0.0930 0.0014 0.0550 0.1400 0.0077 0.0171 0.0354 0.0246 0.1792 0.0485 0.0155 0.0500 0.0065 0.0674 0.1277 0.0422 0.0451 0.0332 0.0045 0.0062 11 0.1384 0.0038 0.0853 0.2005 0.0069 0.0272 0.0088 0.0078 0.1425 0.0222 0.0057 0.0412 0.0073 0.0807 0.0890 0.0816 0.0229 0.0143 0.0007 0.0130 12 0.1037 0.0081 0.0175 0.0407 0.0412 0.0151 0.0781 0.0315 0.0712 0.1602 0.0267 0.0819 0.0024 0.0485 0.0918 0.0508 0.0395 0.0274 0.0103 0.0534 13 0.0125 0.0013 0.0637 0.0179 0.0008 0.6598 0.0119 0.0009 0.0432 0.0030 0.0014 0.1033 0.0010 0.0250 0.0251 0.0210 0.0028 0.0039 0.0001 0.0016 14 0.0642 0.0153 0.0025 0.0011 0.1035 0.0210 0.0112 0.2270 0.0223 0.1618 0.0433 0.0017 0.0007 0.0025 0.0148 0.0121 0.0085 0.1995 0.0205 0.0665 15 0.0535 0.0023 0.0947 0.0888 0.0074 0.0415 0.0214 0.0190 0.0988 0.0226 0.0045 0.0635 0.1405 0.0402 0.0647 0.1035 0.0880 0.0274 0.0014 0.0164 16 0.0512 0.0200 0.0099 0.0285 0.0603 0.0132 0.0136 0.1456 0.0124 0.1266 0.0101 0.0077 0.0724 0.0170 0.0119 0.0266 0.0393 0.2434 0.0191 0.0711 17 0.0587 0.0087 0.0770 0.1118 0.0294 0.0402 0.0205 0.1141 0.0342 0.0743 0.0095 0.0297 0.0374 0.0222 0.0516 0.0679 0.0717 0.1089 0.0130 0.0192 18 0.0981 0.0128 0.0638 0.0874 0.0463 0.0542 0.0158 0.0878 0.0425 0.0994 0.0196 0.0378 0.0415 0.0296 0.0372 0.0504 0.0336 0.0996 0.0245 0.0181 CLUSTER 3009 3 7 2 FROM 3009.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 130.00 DMECUT 1.16 PSEUDOCOUNT 0.2000 LINEARFIT -0.40709 0.35052 0.50398 1.00000 COVARWEIGHT 0.00000 PARADIGM 1gsa _ 238 ANGLES 0 -60.07 90.74 175.97 1 -54.11 -76.31 179.01 2 -135.40 167.01 176.78 PROFILE 0 0.0765 0.0189 0.0563 0.0650 0.0416 0.0711 0.0250 0.0575 0.0579 0.0911 0.0218 0.0430 0.0477 0.0380 0.0516 0.0636 0.0547 0.0680 0.0152 0.0354 1 0.0760 0.0199 0.0619 0.0655 0.0411 0.0675 0.0254 0.0552 0.0584 0.0895 0.0212 0.0453 0.0481 0.0382 0.0523 0.0658 0.0554 0.0649 0.0144 0.0339 2 0.0756 0.0212 0.0709 0.0674 0.0353 0.0718 0.0250 0.0460 0.0569 0.0835 0.0198 0.0513 0.0554 0.0385 0.0501 0.0743 0.0577 0.0557 0.0135 0.0302 3 0.0809 0.0177 0.0634 0.0702 0.0377 0.0753 0.0250 0.0422 0.0633 0.0787 0.0189 0.0464 0.0537 0.0404 0.0536 0.0729 0.0599 0.0526 0.0144 0.0327 4 0.0789 0.0198 0.0676 0.0748 0.0395 0.0611 0.0259 0.0514 0.0620 0.0852 0.0200 0.0466 0.0360 0.0407 0.0535 0.0698 0.0569 0.0608 0.0151 0.0346 5 0.0772 0.0198 0.0620 0.0696 0.0396 0.0709 0.0241 0.0549 0.0593 0.0887 0.0207 0.0431 0.0476 0.0401 0.0514 0.0623 0.0537 0.0664 0.0145 0.0340 6 0.0783 0.0189 0.0582 0.0674 0.0412 0.0701 0.0242 0.0562 0.0599 0.0895 0.0206 0.0424 0.0463 0.0400 0.0535 0.0626 0.0543 0.0669 0.0149 0.0346 CLUSTER 3020 3 7 2 FROM 3020.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 100.00 DMECUT 0.80 PSEUDOCOUNT 0.2000 LINEARFIT -5.45908 0.11333 0.45734 0.99937 COVARWEIGHT 0.00000 PARADIGM 1vpt _ 117 ANGLES 0 -79.21 171.44 179.66 1 -56.75 -45.38 -179.37 2 -64.35 -49.55 179.07 PROFILE 0 0.0620 0.0230 0.0505 0.0576 0.0477 0.0950 0.0286 0.0528 0.0571 0.0766 0.0160 0.0483 0.0529 0.0333 0.0438 0.0633 0.0596 0.0741 0.0158 0.0423 1 0.0515 0.0238 0.0190 0.0249 0.0764 0.0425 0.0156 0.1207 0.0335 0.1624 0.0368 0.0192 0.0408 0.0192 0.0321 0.0329 0.0504 0.1259 0.0225 0.0497 2 0.0350 0.0112 0.2055 0.0398 0.0036 0.0656 0.0227 0.0053 0.0355 0.0133 0.0024 0.1119 0.0885 0.0173 0.0268 0.1667 0.1311 0.0110 0.0010 0.0059 3 0.0802 0.0099 0.0654 0.0906 0.0289 0.0346 0.0154 0.0417 0.0682 0.0820 0.0150 0.0299 0.1639 0.0333 0.0477 0.0606 0.0457 0.0513 0.0148 0.0209 4 0.0801 0.0043 0.1560 0.1727 0.0090 0.0507 0.0242 0.0101 0.0782 0.0199 0.0050 0.0773 0.0162 0.0491 0.0498 0.1015 0.0596 0.0192 0.0043 0.0126 5 0.0729 0.0120 0.1154 0.1277 0.0207 0.0931 0.0287 0.0250 0.0580 0.0499 0.0144 0.0528 0.0207 0.0642 0.0423 0.0665 0.0636 0.0388 0.0097 0.0237 6 0.0789 0.0300 0.0215 0.0302 0.0687 0.0326 0.0148 0.1066 0.0485 0.1636 0.0311 0.0221 0.0236 0.0290 0.0504 0.0311 0.0414 0.1065 0.0268 0.0426 CLUSTER 3023 3 7 2 FROM 3023.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 40.00 DMECUT 0.80 PSEUDOCOUNT 0.2000 LINEARFIT -3.37436 0.15797 0.43793 1.08606 COVARWEIGHT 0.00000 PARADIGM 1oro B 206 ANGLES 0 -61.22 -39.68 -179.40 1 -70.19 -42.29 178.67 2 -60.24 -39.12 177.99 PROFILE 0 0.0911 0.0175 0.0431 0.0598 0.0501 0.0353 0.0176 0.0829 0.0513 0.1443 0.0316 0.0304 0.0280 0.0360 0.0465 0.0490 0.0505 0.0806 0.0179 0.0364 1 0.0966 0.0138 0.0745 0.1068 0.0247 0.0392 0.0208 0.0442 0.0821 0.0846 0.0180 0.0460 0.0306 0.0566 0.0696 0.0633 0.0490 0.0478 0.0096 0.0220 2 0.1085 0.0119 0.0681 0.1190 0.0281 0.0361 0.0223 0.0420 0.0852 0.0816 0.0184 0.0397 0.0237 0.0604 0.0711 0.0559 0.0455 0.0440 0.0137 0.0248 3 0.1049 0.0162 0.0354 0.0681 0.0575 0.0249 0.0181 0.0884 0.0524 0.1675 0.0344 0.0239 0.0078 0.0382 0.0456 0.0392 0.0371 0.0797 0.0204 0.0404 4 0.1000 0.0198 0.0340 0.0698 0.0470 0.0241 0.0177 0.0812 0.0704 0.1585 0.0324 0.0292 0.0069 0.0471 0.0620 0.0421 0.0374 0.0740 0.0144 0.0321 5 0.1051 0.0124 0.0600 0.1029 0.0244 0.0462 0.0210 0.0406 0.1011 0.0835 0.0183 0.0489 0.0126 0.0635 0.0830 0.0607 0.0443 0.0426 0.0080 0.0213 6 0.1050 0.0123 0.0484 0.0864 0.0322 0.0472 0.0264 0.0512 0.0854 0.1082 0.0249 0.0449 0.0149 0.0549 0.0697 0.0558 0.0431 0.0496 0.0114 0.0282 CLUSTER 3025 3 7 2 FROM 3025.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 94.00 DMECUT 1.34 PSEUDOCOUNT 0.2000 LINEARFIT -1.08096 0.23793 0.51716 0.99965 COVARWEIGHT 0.00000 PARADIGM 5tim A 124 ANGLES 0 -104.47 102.13 -177.88 1 -94.05 122.40 -175.16 2 -102.75 128.66 -177.94 PROFILE 0 0.0658 0.0205 0.0549 0.0538 0.0397 0.0939 0.0235 0.0619 0.0568 0.0739 0.0191 0.0460 0.0493 0.0337 0.0476 0.0656 0.0596 0.0832 0.0144 0.0369 1 0.0616 0.0176 0.0458 0.0531 0.0412 0.0933 0.0253 0.0678 0.0597 0.0791 0.0186 0.0415 0.0427 0.0347 0.0525 0.0632 0.0661 0.0918 0.0115 0.0330 2 0.0598 0.0270 0.0259 0.0364 0.0627 0.0614 0.0247 0.0918 0.0444 0.1048 0.0236 0.0313 0.0354 0.0282 0.0432 0.0482 0.0571 0.1191 0.0216 0.0534 3 0.0583 0.0227 0.0397 0.0433 0.0539 0.0375 0.0268 0.0792 0.0473 0.0881 0.0195 0.0355 0.0533 0.0313 0.0494 0.0665 0.0748 0.1057 0.0196 0.0476 4 0.0658 0.0358 0.0463 0.0414 0.0504 0.0486 0.0215 0.0794 0.0411 0.0941 0.0172 0.0323 0.0664 0.0241 0.0413 0.0631 0.0643 0.1090 0.0173 0.0405 5 0.0655 0.0244 0.0630 0.0577 0.0410 0.0755 0.0271 0.0560 0.0490 0.0725 0.0170 0.0462 0.0540 0.0319 0.0470 0.0751 0.0680 0.0764 0.0141 0.0387 6 0.0696 0.0244 0.0734 0.0579 0.0362 0.0969 0.0250 0.0484 0.0462 0.0651 0.0155 0.0520 0.0565 0.0303 0.0419 0.0769 0.0647 0.0727 0.0138 0.0326 CLUSTER 3026 3 7 2 FROM 3026.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.18 PSEUDOCOUNT 0.2000 LINEARFIT -2.33975 0.21905 0.51154 0.99960 COVARWEIGHT 0.00000 PARADIGM 1cus _ 35 ANGLES 0 -125.45 126.59 -179.28 1 -110.07 123.72 -178.28 2 -117.25 123.98 -170.82 PROFILE 0 0.0615 0.0162 0.0644 0.0596 0.0335 0.1056 0.0269 0.0502 0.0664 0.0617 0.0171 0.0529 0.0527 0.0362 0.0551 0.0653 0.0604 0.0716 0.0105 0.0323 1 0.0598 0.0171 0.0456 0.0500 0.0401 0.0925 0.0236 0.0718 0.0586 0.0807 0.0195 0.0411 0.0418 0.0331 0.0531 0.0567 0.0642 0.0987 0.0162 0.0358 2 0.0581 0.0224 0.0236 0.0394 0.0677 0.0365 0.0202 0.1081 0.0418 0.1173 0.0252 0.0213 0.0358 0.0251 0.0407 0.0428 0.0569 0.1394 0.0229 0.0548 3 0.0535 0.0241 0.0351 0.0411 0.0602 0.0259 0.0232 0.0972 0.0436 0.1066 0.0222 0.0285 0.0439 0.0270 0.0467 0.0525 0.0691 0.1266 0.0212 0.0516 4 0.0580 0.0268 0.0392 0.0376 0.0611 0.0349 0.0200 0.1044 0.0369 0.1194 0.0232 0.0275 0.0439 0.0228 0.0376 0.0513 0.0607 0.1325 0.0167 0.0454 5 0.0650 0.0201 0.0702 0.0574 0.0417 0.0796 0.0277 0.0543 0.0492 0.0684 0.0156 0.0507 0.0509 0.0301 0.0456 0.0734 0.0698 0.0775 0.0146 0.0381 6 0.0674 0.0221 0.0776 0.0632 0.0348 0.1015 0.0270 0.0425 0.0520 0.0584 0.0131 0.0560 0.0588 0.0319 0.0462 0.0778 0.0639 0.0627 0.0121 0.0311 CLUSTER 3029 3 7 2 FROM 3029.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 1.20 PSEUDOCOUNT 0.2000 LINEARFIT -1.04453 0.24601 0.50449 0.99967 COVARWEIGHT 0.00000 PARADIGM 3hhr C 94 ANGLES 0 -149.47 114.54 -177.78 1 -100.34 111.01 173.51 2 -92.09 107.13 178.89 PROFILE 0 0.0633 0.0182 0.0555 0.0561 0.0398 0.0981 0.0256 0.0574 0.0580 0.0718 0.0194 0.0471 0.0504 0.0348 0.0509 0.0654 0.0607 0.0786 0.0129 0.0361 1 0.0592 0.0196 0.0448 0.0498 0.0477 0.0962 0.0254 0.0678 0.0546 0.0809 0.0189 0.0408 0.0417 0.0329 0.0500 0.0578 0.0606 0.0917 0.0169 0.0427 2 0.0605 0.0238 0.0277 0.0443 0.0590 0.0467 0.0244 0.0880 0.0493 0.1007 0.0232 0.0281 0.0439 0.0307 0.0486 0.0511 0.0631 0.1160 0.0210 0.0498 3 0.0573 0.0277 0.0407 0.0406 0.0551 0.0305 0.0230 0.0868 0.0425 0.0975 0.0211 0.0311 0.0656 0.0270 0.0440 0.0599 0.0699 0.1154 0.0188 0.0455 4 0.0620 0.0252 0.0457 0.0453 0.0523 0.0359 0.0237 0.0804 0.0432 0.0973 0.0201 0.0328 0.0671 0.0269 0.0438 0.0618 0.0675 0.1072 0.0177 0.0442 5 0.0648 0.0217 0.0667 0.0594 0.0426 0.0766 0.0254 0.0590 0.0483 0.0742 0.0165 0.0478 0.0537 0.0295 0.0445 0.0721 0.0644 0.0808 0.0150 0.0369 6 0.0664 0.0219 0.0777 0.0671 0.0351 0.0926 0.0263 0.0460 0.0512 0.0619 0.0151 0.0523 0.0568 0.0338 0.0453 0.0754 0.0641 0.0668 0.0128 0.0315 CLUSTER 3030 3 7 2 FROM 3030.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 42.00 DMECUT 0.80 PSEUDOCOUNT 0.2000 LINEARFIT -3.59272 0.17410 0.46221 1.00546 COVARWEIGHT 0.00000 PARADIGM 1hgx A 18 ANGLES 0 -65.60 -42.06 179.41 1 -64.74 -45.26 -179.29 2 -59.65 -52.31 -179.01 PROFILE 0 0.0923 0.0146 0.0711 0.0825 0.0390 0.0441 0.0228 0.0538 0.0613 0.0978 0.0206 0.0453 0.0300 0.0440 0.0521 0.0681 0.0619 0.0559 0.0130 0.0298 1 0.0916 0.0168 0.0501 0.0681 0.0482 0.0309 0.0176 0.0765 0.0546 0.1389 0.0286 0.0320 0.0321 0.0378 0.0495 0.0508 0.0481 0.0739 0.0182 0.0357 2 0.1030 0.0120 0.0677 0.1175 0.0249 0.0354 0.0193 0.0459 0.0876 0.0896 0.0179 0.0393 0.0294 0.0600 0.0715 0.0562 0.0421 0.0484 0.0102 0.0224 3 0.1091 0.0121 0.0715 0.1217 0.0291 0.0345 0.0215 0.0443 0.0845 0.0845 0.0188 0.0407 0.0124 0.0619 0.0674 0.0573 0.0459 0.0460 0.0119 0.0250 4 0.1042 0.0177 0.0312 0.0584 0.0593 0.0226 0.0170 0.0917 0.0526 0.1777 0.0364 0.0241 0.0062 0.0383 0.0460 0.0370 0.0364 0.0824 0.0201 0.0407 5 0.0952 0.0153 0.0343 0.0680 0.0455 0.0357 0.0190 0.0775 0.0750 0.1494 0.0304 0.0343 0.0099 0.0471 0.0648 0.0444 0.0387 0.0714 0.0132 0.0309 6 0.1017 0.0110 0.0618 0.1030 0.0237 0.0530 0.0226 0.0374 0.1013 0.0783 0.0171 0.0511 0.0192 0.0620 0.0799 0.0622 0.0451 0.0403 0.0080 0.0211 CLUSTER 3031 3 7 2 FROM 3031.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.18 PSEUDOCOUNT 0.2000 LINEARFIT -3.04629 0.18896 0.46964 1.25589 COVARWEIGHT 0.00000 PARADIGM 1phr _ 80 ANGLES 0 -57.03 -34.33 179.54 1 -60.51 -27.75 176.24 2 -76.50 -13.90 179.81 PROFILE 0 0.0942 0.0143 0.0593 0.0791 0.0425 0.0358 0.0210 0.0668 0.0582 0.1175 0.0268 0.0371 0.0279 0.0436 0.0527 0.0555 0.0521 0.0674 0.0153 0.0328 1 0.0987 0.0166 0.0608 0.0831 0.0387 0.0328 0.0206 0.0628 0.0625 0.1199 0.0259 0.0371 0.0298 0.0457 0.0569 0.0554 0.0469 0.0619 0.0142 0.0296 2 0.1080 0.0107 0.0610 0.1047 0.0279 0.0361 0.0225 0.0504 0.0792 0.1006 0.0225 0.0368 0.0292 0.0553 0.0698 0.0543 0.0422 0.0511 0.0113 0.0263 3 0.1052 0.0126 0.0569 0.0973 0.0397 0.0274 0.0229 0.0596 0.0740 0.1188 0.0263 0.0364 0.0091 0.0539 0.0649 0.0499 0.0409 0.0575 0.0145 0.0321 4 0.1041 0.0193 0.0344 0.0704 0.0518 0.0208 0.0227 0.0761 0.0654 0.1509 0.0321 0.0290 0.0044 0.0475 0.0608 0.0420 0.0397 0.0726 0.0168 0.0395 5 0.0992 0.0141 0.0450 0.0766 0.0385 0.0516 0.0220 0.0612 0.0778 0.1245 0.0265 0.0394 0.0162 0.0503 0.0683 0.0505 0.0398 0.0581 0.0113 0.0292 6 0.0994 0.0112 0.0531 0.0859 0.0319 0.0578 0.0256 0.0482 0.0839 0.1002 0.0228 0.0457 0.0217 0.0533 0.0715 0.0565 0.0430 0.0483 0.0111 0.0289 CLUSTER 3035 3 7 2 FROM 3035.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 89.00 DMECUT 1.32 PSEUDOCOUNT 0.2000 LINEARFIT -1.17808 0.23594 0.51346 0.99969 COVARWEIGHT 0.00000 PARADIGM 5tim A 124 ANGLES 0 -104.47 102.13 -177.88 1 -94.05 122.40 -175.16 2 -102.75 128.66 -177.94 PROFILE 0 0.0654 0.0203 0.0547 0.0538 0.0401 0.0934 0.0236 0.0615 0.0578 0.0734 0.0184 0.0455 0.0493 0.0341 0.0492 0.0654 0.0590 0.0830 0.0147 0.0375 1 0.0616 0.0196 0.0445 0.0526 0.0414 0.0928 0.0256 0.0677 0.0597 0.0781 0.0180 0.0420 0.0414 0.0349 0.0525 0.0626 0.0664 0.0926 0.0115 0.0345 2 0.0613 0.0274 0.0258 0.0354 0.0631 0.0574 0.0224 0.0942 0.0441 0.1069 0.0239 0.0301 0.0361 0.0265 0.0425 0.0476 0.0569 0.1225 0.0224 0.0534 3 0.0578 0.0213 0.0387 0.0436 0.0541 0.0356 0.0266 0.0808 0.0472 0.0889 0.0199 0.0349 0.0522 0.0315 0.0495 0.0659 0.0757 0.1077 0.0200 0.0481 4 0.0660 0.0361 0.0458 0.0409 0.0515 0.0476 0.0212 0.0826 0.0404 0.0961 0.0175 0.0312 0.0654 0.0236 0.0408 0.0612 0.0623 0.1117 0.0171 0.0409 5 0.0659 0.0246 0.0627 0.0575 0.0402 0.0780 0.0271 0.0554 0.0491 0.0709 0.0168 0.0470 0.0536 0.0321 0.0474 0.0756 0.0677 0.0757 0.0141 0.0386 6 0.0693 0.0240 0.0735 0.0577 0.0377 0.0970 0.0237 0.0499 0.0459 0.0662 0.0154 0.0515 0.0565 0.0300 0.0403 0.0763 0.0644 0.0736 0.0141 0.0329 CLUSTER 3041 3 7 2 FROM 3041.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 66.00 DMECUT 1.04 PSEUDOCOUNT 0.2000 LINEARFIT -1.92163 0.23774 0.53328 0.94746 COVARWEIGHT 0.00000 PARADIGM 2dri _ 60 ANGLES 0 -139.85 144.39 176.43 1 -109.86 116.24 169.74 2 -95.03 116.07 -178.14 PROFILE 0 0.0636 0.0179 0.0559 0.0535 0.0409 0.1011 0.0249 0.0590 0.0576 0.0723 0.0205 0.0471 0.0507 0.0336 0.0493 0.0634 0.0592 0.0804 0.0124 0.0368 1 0.0595 0.0178 0.0497 0.0544 0.0409 0.1037 0.0262 0.0613 0.0595 0.0703 0.0163 0.0444 0.0427 0.0347 0.0538 0.0603 0.0636 0.0879 0.0141 0.0390 2 0.0614 0.0243 0.0209 0.0374 0.0644 0.0478 0.0211 0.1003 0.0435 0.1100 0.0250 0.0199 0.0395 0.0257 0.0439 0.0459 0.0623 0.1314 0.0221 0.0531 3 0.0552 0.0262 0.0380 0.0423 0.0543 0.0261 0.0224 0.0925 0.0438 0.0987 0.0211 0.0293 0.0608 0.0274 0.0456 0.0578 0.0716 0.1234 0.0184 0.0452 4 0.0606 0.0270 0.0373 0.0376 0.0600 0.0296 0.0219 0.0943 0.0365 0.1119 0.0224 0.0271 0.0607 0.0230 0.0387 0.0533 0.0649 0.1243 0.0199 0.0491 5 0.0645 0.0227 0.0630 0.0542 0.0445 0.0742 0.0241 0.0651 0.0457 0.0807 0.0179 0.0456 0.0505 0.0274 0.0428 0.0708 0.0670 0.0888 0.0141 0.0364 6 0.0667 0.0214 0.0806 0.0655 0.0340 0.0951 0.0268 0.0452 0.0509 0.0593 0.0140 0.0545 0.0578 0.0327 0.0448 0.0769 0.0650 0.0662 0.0120 0.0306 CLUSTER 3043 3 7 2 FROM 3043.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 40.00 DMECUT 0.80 PSEUDOCOUNT 0.2000 LINEARFIT -3.69601 0.17942 0.45048 1.09658 COVARWEIGHT 0.00000 PARADIGM 2bgu _ 345 ANGLES 0 -67.80 -43.48 179.51 1 -61.74 -41.52 178.26 2 -65.32 -37.38 179.88 PROFILE 0 0.0933 0.0112 0.0780 0.1131 0.0234 0.0445 0.0220 0.0416 0.0822 0.0745 0.0177 0.0463 0.0373 0.0571 0.0673 0.0637 0.0510 0.0458 0.0094 0.0207 1 0.1008 0.0132 0.0704 0.1011 0.0343 0.0384 0.0216 0.0512 0.0694 0.0962 0.0211 0.0419 0.0241 0.0517 0.0586 0.0599 0.0531 0.0518 0.0140 0.0273 2 0.1015 0.0173 0.0327 0.0639 0.0563 0.0280 0.0172 0.0919 0.0500 0.1669 0.0339 0.0226 0.0193 0.0362 0.0452 0.0367 0.0386 0.0853 0.0193 0.0372 3 0.1031 0.0140 0.0501 0.0926 0.0339 0.0311 0.0201 0.0643 0.0809 0.1213 0.0264 0.0353 0.0105 0.0541 0.0705 0.0509 0.0407 0.0627 0.0114 0.0260 4 0.1083 0.0119 0.0665 0.1128 0.0248 0.0326 0.0234 0.0395 0.0965 0.0832 0.0185 0.0453 0.0117 0.0660 0.0810 0.0592 0.0443 0.0419 0.0096 0.0231 5 0.1066 0.0146 0.0360 0.0682 0.0464 0.0406 0.0243 0.0704 0.0690 0.1387 0.0301 0.0357 0.0092 0.0469 0.0612 0.0464 0.0404 0.0642 0.0146 0.0365 6 0.0940 0.0172 0.0309 0.0539 0.0527 0.0542 0.0204 0.0818 0.0590 0.1607 0.0332 0.0314 0.0164 0.0364 0.0510 0.0426 0.0380 0.0748 0.0136 0.0377 CLUSTER 3046 3 7 2 FROM 3046.2.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 95.00 DMECUT 0.80 PSEUDOCOUNT 0.2000 LINEARFIT -6.71076 0.08412 0.49906 0.99999 COVARWEIGHT 0.00000 PARADIGM 1erw _ 82 ANGLES 0 48.55 61.53 176.51 1 71.27 -4.47 -179.52 2 -104.93 138.24 174.36 PROFILE 0 0.0585 0.0394 0.0794 0.0370 0.0503 0.0350 0.0155 0.0878 0.0448 0.1399 0.0244 0.0464 0.0246 0.0226 0.0263 0.0557 0.0588 0.0972 0.0192 0.0375 1 0.0786 0.0123 0.0497 0.0888 0.0307 0.0567 0.0219 0.0365 0.1110 0.0532 0.0121 0.0481 0.0705 0.0440 0.0746 0.0742 0.0432 0.0535 0.0113 0.0293 2 0.0623 0.0110 0.1817 0.0850 0.0073 0.0536 0.0159 0.0132 0.0726 0.0196 0.0031 0.1386 0.0743 0.0399 0.0445 0.0784 0.0610 0.0277 0.0005 0.0097 3 0.0145 0.0009 0.0469 0.0162 0.0023 0.7580 0.0050 0.0010 0.0214 0.0049 0.0009 0.0695 0.0034 0.0097 0.0123 0.0202 0.0068 0.0019 0.0007 0.0034 4 0.0495 0.0116 0.0885 0.1000 0.0194 0.0369 0.0276 0.0237 0.1426 0.0347 0.0142 0.0545 0.0025 0.0685 0.0819 0.0698 0.0878 0.0518 0.0080 0.0266 5 0.0477 0.0180 0.0309 0.0494 0.0429 0.0285 0.0119 0.0890 0.0580 0.1032 0.0181 0.0238 0.0701 0.0266 0.0575 0.0562 0.0865 0.1125 0.0290 0.0401 6 0.0456 0.0279 0.0250 0.0265 0.0720 0.0279 0.0175 0.1196 0.0302 0.1338 0.0179 0.0135 0.0219 0.0222 0.0307 0.0297 0.0506 0.1764 0.0265 0.0846 CLUSTER 3047 3 7 2 FROM 3047.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 121.00 DMECUT 1.86 PSEUDOCOUNT 0.2000 LINEARFIT -7.59656 0.08003 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1nfp _ 68 ANGLES 0 -120.21 95.78 179.45 1 75.49 -117.55 177.85 2 -109.79 4.60 -178.15 PROFILE 0 0.0436 0.0179 0.0722 0.0527 0.0454 0.0574 0.0436 0.0549 0.0700 0.0829 0.0069 0.0628 0.0580 0.0280 0.0357 0.0778 0.0754 0.0625 0.0049 0.0474 1 0.0655 0.0029 0.0268 0.0319 0.0598 0.0672 0.0271 0.0807 0.0671 0.1081 0.0234 0.0156 0.0811 0.0248 0.0544 0.0330 0.0590 0.0703 0.0231 0.0783 2 0.0563 0.0020 0.1812 0.0944 0.0068 0.0450 0.0119 0.0091 0.0609 0.0148 0.0060 0.1024 0.0590 0.0462 0.0511 0.0973 0.0812 0.0267 0.0090 0.0387 3 0.0118 0.0004 0.0081 0.0050 0.0015 0.9158 0.0019 0.0005 0.0096 0.0045 0.0001 0.0160 0.0040 0.0032 0.0023 0.0065 0.0023 0.0017 0.0024 0.0024 4 0.0343 0.0037 0.0750 0.0821 0.0136 0.0289 0.0103 0.0203 0.1330 0.0349 0.0068 0.0640 0.0291 0.0427 0.0857 0.1119 0.1333 0.0401 0.0003 0.0500 5 0.0554 0.0219 0.0330 0.0230 0.0499 0.0355 0.0090 0.0995 0.0587 0.1085 0.0252 0.0361 0.0138 0.0345 0.0386 0.0475 0.0625 0.1146 0.0623 0.0706 6 0.0373 0.0049 0.0251 0.0145 0.0864 0.0376 0.0119 0.1131 0.0425 0.1184 0.0284 0.0321 0.0420 0.0194 0.0472 0.0317 0.0650 0.1314 0.0285 0.0825 CLUSTER 3051 3 7 2 FROM 3051.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 48.00 DMECUT 0.80 PSEUDOCOUNT 0.2000 LINEARFIT -3.30869 0.17930 0.44755 1.21884 COVARWEIGHT 0.00000 PARADIGM 1pvd A 202 ANGLES 0 -49.05 -50.50 179.49 1 -72.23 -27.27 177.48 2 -74.52 -30.88 -179.79 PROFILE 0 0.0927 0.0160 0.0503 0.0630 0.0500 0.0382 0.0187 0.0789 0.0494 0.1363 0.0303 0.0337 0.0266 0.0358 0.0441 0.0538 0.0540 0.0768 0.0169 0.0346 1 0.0941 0.0172 0.0548 0.0751 0.0397 0.0360 0.0184 0.0687 0.0633 0.1259 0.0267 0.0364 0.0300 0.0432 0.0562 0.0548 0.0480 0.0675 0.0148 0.0291 2 0.1033 0.0119 0.0704 0.1184 0.0239 0.0380 0.0228 0.0393 0.0896 0.0780 0.0174 0.0419 0.0317 0.0605 0.0738 0.0594 0.0442 0.0424 0.0103 0.0229 3 0.1063 0.0133 0.0543 0.0955 0.0412 0.0304 0.0240 0.0580 0.0729 0.1143 0.0256 0.0370 0.0106 0.0529 0.0620 0.0518 0.0435 0.0562 0.0166 0.0336 4 0.1027 0.0204 0.0314 0.0572 0.0551 0.0252 0.0190 0.0907 0.0522 0.1776 0.0361 0.0258 0.0066 0.0382 0.0470 0.0402 0.0388 0.0839 0.0155 0.0364 5 0.0967 0.0151 0.0476 0.0802 0.0341 0.0527 0.0210 0.0590 0.0855 0.1135 0.0235 0.0425 0.0162 0.0527 0.0716 0.0533 0.0425 0.0574 0.0099 0.0249 6 0.0997 0.0119 0.0597 0.0966 0.0270 0.0563 0.0257 0.0406 0.0926 0.0812 0.0185 0.0498 0.0226 0.0582 0.0744 0.0619 0.0454 0.0433 0.0099 0.0247 CLUSTER 3059 3 7 2 FROM 3059.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 82.00 DMECUT 1.28 PSEUDOCOUNT 0.2000 LINEARFIT -2.20319 0.24839 0.50243 1.00001 COVARWEIGHT 0.00000 PARADIGM 1vca A 85 ANGLES 0 -90.39 118.89 177.19 1 -98.47 118.07 179.43 2 -107.82 133.14 -178.27 PROFILE 0 0.0578 0.0143 0.0555 0.0590 0.0398 0.0966 0.0267 0.0563 0.0608 0.0665 0.0166 0.0487 0.0495 0.0352 0.0532 0.0681 0.0657 0.0759 0.0161 0.0377 1 0.0577 0.0244 0.0324 0.0385 0.0649 0.0757 0.0194 0.0936 0.0438 0.1102 0.0241 0.0281 0.0335 0.0255 0.0389 0.0446 0.0529 0.1203 0.0197 0.0519 2 0.0545 0.0197 0.0432 0.0671 0.0392 0.0563 0.0318 0.0593 0.0687 0.0707 0.0152 0.0405 0.0426 0.0417 0.0663 0.0640 0.0751 0.0867 0.0151 0.0423 3 0.0531 0.0324 0.0290 0.0289 0.0742 0.0297 0.0172 0.1151 0.0317 0.1279 0.0247 0.0230 0.0509 0.0200 0.0315 0.0438 0.0531 0.1435 0.0187 0.0515 4 0.0574 0.0210 0.0700 0.0650 0.0342 0.0442 0.0300 0.0518 0.0568 0.0636 0.0129 0.0466 0.0710 0.0345 0.0531 0.0782 0.0797 0.0759 0.0155 0.0387 5 0.0659 0.0216 0.0582 0.0497 0.0508 0.0748 0.0240 0.0700 0.0408 0.0888 0.0178 0.0452 0.0569 0.0255 0.0348 0.0653 0.0577 0.0931 0.0185 0.0407 6 0.0621 0.0189 0.0806 0.0702 0.0304 0.0878 0.0240 0.0444 0.0564 0.0593 0.0142 0.0565 0.0612 0.0351 0.0477 0.0792 0.0681 0.0619 0.0120 0.0300 CLUSTER 3060 3 7 2 FROM 3060.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 78.00 DMECUT 1.14 PSEUDOCOUNT 0.2000 LINEARFIT -4.53293 0.10836 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1smd _ 90 ANGLES 0 56.77 40.83 179.49 1 -117.17 122.89 -173.93 2 -115.30 8.41 -173.41 PROFILE 0 0.0788 0.0111 0.0796 0.0949 0.0213 0.0702 0.0272 0.0269 0.1021 0.0437 0.0102 0.0640 0.0560 0.0538 0.0704 0.0764 0.0446 0.0318 0.0104 0.0264 1 0.0781 0.0145 0.0795 0.0771 0.0231 0.0542 0.0313 0.0243 0.0810 0.0690 0.0140 0.0726 0.0789 0.0401 0.0579 0.0782 0.0553 0.0351 0.0050 0.0309 2 0.0290 0.0091 0.1059 0.0476 0.0116 0.3383 0.0295 0.0160 0.0608 0.0257 0.0037 0.1151 0.0229 0.0275 0.0382 0.0473 0.0307 0.0218 0.0047 0.0145 3 0.0651 0.0211 0.0530 0.0493 0.0583 0.0320 0.0262 0.1104 0.0536 0.1163 0.0299 0.0244 0.0149 0.0344 0.0343 0.0414 0.0542 0.1283 0.0090 0.0440 4 0.0446 0.0125 0.0599 0.0640 0.0192 0.0234 0.0201 0.0538 0.0897 0.0625 0.0091 0.0429 0.1258 0.0373 0.0686 0.0613 0.0863 0.0792 0.0098 0.0298 5 0.0462 0.0292 0.0183 0.0237 0.0844 0.0348 0.0154 0.1290 0.0242 0.1499 0.0243 0.0145 0.0443 0.0136 0.0211 0.0306 0.0452 0.1695 0.0262 0.0556 6 0.0542 0.0151 0.0429 0.0520 0.0523 0.0367 0.0172 0.1006 0.0386 0.1078 0.0241 0.0335 0.0438 0.0299 0.0390 0.0579 0.0662 0.1257 0.0192 0.0434 CLUSTER 3069 3 7 2 FROM 3069.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.16 PSEUDOCOUNT 0.2000 LINEARFIT -12.26110 0.10010 0.43586 1.00000 COVARWEIGHT 0.00000 PARADIGM 1psd A 96 ANGLES 0 -57.45 -20.61 179.76 1 -105.75 12.86 -178.59 2 64.19 39.69 179.01 PROFILE 0 0.1684 0.0476 0.0042 0.0028 0.0700 0.0116 0.0027 0.0824 0.0055 0.3852 0.0655 0.0022 0.0039 0.0054 0.0199 0.0140 0.0095 0.0457 0.0247 0.0287 1 0.0955 0.0035 0.0438 0.1328 0.0048 0.0243 0.0317 0.0297 0.1592 0.0738 0.0149 0.0354 0.0059 0.0696 0.1267 0.0389 0.0420 0.0468 0.0046 0.0158 2 0.1377 0.0021 0.0956 0.1915 0.0015 0.0344 0.0098 0.0094 0.1460 0.0193 0.0045 0.0402 0.0100 0.0798 0.0965 0.0807 0.0241 0.0093 0.0003 0.0072 3 0.1174 0.0081 0.0192 0.0458 0.0340 0.0090 0.0605 0.0299 0.0847 0.2006 0.0438 0.0614 0.0027 0.0522 0.0751 0.0420 0.0280 0.0300 0.0104 0.0451 4 0.0142 0.0008 0.0372 0.0175 0.0003 0.7495 0.0084 0.0004 0.0395 0.0020 0.0010 0.0753 0.0026 0.0166 0.0142 0.0141 0.0015 0.0034 0.0002 0.0013 5 0.0613 0.0101 0.0066 0.0079 0.1116 0.0243 0.0199 0.1864 0.0208 0.1950 0.0352 0.0070 0.0044 0.0065 0.0112 0.0110 0.0127 0.1587 0.0213 0.0881 6 0.0463 0.0022 0.1001 0.0794 0.0106 0.0469 0.0202 0.0389 0.0984 0.0444 0.0041 0.0593 0.1058 0.0384 0.0684 0.0918 0.0931 0.0340 0.0024 0.0152 CLUSTER 3084 3 7 2 FROM 3084.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 84.00 DMECUT 1.28 PSEUDOCOUNT 0.2000 LINEARFIT -1.04661 0.23996 0.50537 0.99964 COVARWEIGHT 0.00000 PARADIGM 4pfk _ 98 ANGLES 0 -100.36 127.02 179.27 1 -117.92 117.84 177.33 2 -100.90 121.42 -178.72 PROFILE 0 0.0634 0.0183 0.0536 0.0543 0.0405 0.0966 0.0248 0.0608 0.0570 0.0747 0.0202 0.0459 0.0492 0.0341 0.0502 0.0645 0.0609 0.0821 0.0128 0.0360 1 0.0600 0.0200 0.0422 0.0480 0.0490 0.0925 0.0247 0.0707 0.0530 0.0848 0.0198 0.0390 0.0411 0.0318 0.0488 0.0576 0.0610 0.0955 0.0173 0.0433 2 0.0617 0.0245 0.0282 0.0452 0.0576 0.0531 0.0233 0.0872 0.0485 0.0992 0.0229 0.0275 0.0436 0.0300 0.0475 0.0526 0.0634 0.1155 0.0203 0.0484 3 0.0584 0.0282 0.0409 0.0401 0.0553 0.0370 0.0223 0.0864 0.0413 0.0977 0.0213 0.0313 0.0620 0.0263 0.0428 0.0602 0.0694 0.1149 0.0187 0.0454 4 0.0633 0.0255 0.0472 0.0464 0.0503 0.0408 0.0234 0.0781 0.0443 0.0940 0.0198 0.0338 0.0661 0.0273 0.0441 0.0637 0.0679 0.1042 0.0171 0.0425 5 0.0655 0.0215 0.0676 0.0595 0.0415 0.0786 0.0249 0.0584 0.0488 0.0736 0.0166 0.0485 0.0540 0.0296 0.0444 0.0730 0.0646 0.0800 0.0140 0.0354 6 0.0669 0.0220 0.0783 0.0673 0.0337 0.0953 0.0258 0.0445 0.0520 0.0604 0.0152 0.0532 0.0570 0.0338 0.0455 0.0766 0.0647 0.0646 0.0126 0.0306 CLUSTER 3108 3 7 2 FROM 3108.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 54.00 DMECUT 0.80 PSEUDOCOUNT 0.2000 LINEARFIT -3.26151 0.16812 0.49551 1.00005 COVARWEIGHT 0.00000 PARADIGM 1adm A 276 ANGLES 0 -54.13 -40.86 -178.85 1 -60.72 -43.20 179.66 2 -71.40 -28.32 177.96 PROFILE 0 0.0968 0.0102 0.0737 0.1019 0.0320 0.0394 0.0219 0.0496 0.0706 0.0903 0.0221 0.0430 0.0280 0.0526 0.0607 0.0616 0.0543 0.0519 0.0127 0.0265 1 0.1018 0.0169 0.0511 0.0712 0.0484 0.0283 0.0185 0.0761 0.0517 0.1416 0.0301 0.0316 0.0220 0.0395 0.0486 0.0495 0.0486 0.0724 0.0172 0.0348 2 0.1048 0.0141 0.0452 0.0881 0.0395 0.0278 0.0179 0.0710 0.0710 0.1362 0.0286 0.0284 0.0223 0.0494 0.0632 0.0444 0.0375 0.0678 0.0135 0.0296 3 0.1113 0.0095 0.0698 0.1215 0.0212 0.0320 0.0240 0.0384 0.0942 0.0830 0.0196 0.0429 0.0114 0.0659 0.0821 0.0586 0.0426 0.0402 0.0093 0.0225 4 0.1087 0.0144 0.0466 0.0858 0.0430 0.0235 0.0238 0.0647 0.0721 0.1338 0.0291 0.0348 0.0063 0.0540 0.0641 0.0461 0.0400 0.0600 0.0144 0.0349 5 0.1007 0.0176 0.0252 0.0552 0.0547 0.0438 0.0211 0.0826 0.0616 0.1643 0.0338 0.0284 0.0079 0.0410 0.0565 0.0389 0.0354 0.0754 0.0164 0.0397 6 0.0971 0.0126 0.0503 0.0841 0.0335 0.0588 0.0226 0.0536 0.0845 0.1105 0.0233 0.0430 0.0210 0.0525 0.0708 0.0536 0.0407 0.0522 0.0090 0.0263 CLUSTER 3144 3 7 2 FROM 3144.2.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.18 PSEUDOCOUNT 0.2000 LINEARFIT -11.28709 0.11153 0.43945 0.99998 COVARWEIGHT 0.00000 PARADIGM 2dri _ 30 ANGLES 0 -89.85 1.88 177.19 1 76.44 32.82 177.58 2 -105.78 160.22 174.28 PROFILE 0 0.0918 0.0044 0.0587 0.1321 0.0050 0.0300 0.0273 0.0302 0.1468 0.0566 0.0111 0.0516 0.0070 0.0690 0.1141 0.0513 0.0464 0.0484 0.0027 0.0155 1 0.1301 0.0023 0.0855 0.1703 0.0060 0.0368 0.0174 0.0145 0.1404 0.0278 0.0077 0.0439 0.0112 0.0722 0.0922 0.0703 0.0313 0.0218 0.0019 0.0164 2 0.1099 0.0196 0.0219 0.0361 0.0512 0.0157 0.0570 0.0318 0.0637 0.2005 0.0410 0.0634 0.0031 0.0444 0.0631 0.0441 0.0307 0.0286 0.0184 0.0560 3 0.0146 0.0010 0.0438 0.0192 0.0008 0.7206 0.0142 0.0010 0.0404 0.0023 0.0007 0.0783 0.0026 0.0185 0.0186 0.0174 0.0028 0.0022 0.0002 0.0010 4 0.0600 0.0199 0.0052 0.0052 0.1035 0.0193 0.0151 0.1920 0.0189 0.1940 0.0370 0.0074 0.0028 0.0041 0.0152 0.0094 0.0153 0.1803 0.0157 0.0797 5 0.0470 0.0048 0.1107 0.0842 0.0095 0.0493 0.0162 0.0201 0.0925 0.0248 0.0031 0.0663 0.1315 0.0368 0.0608 0.1081 0.0887 0.0309 0.0009 0.0140 6 0.0577 0.0240 0.0241 0.0398 0.0470 0.0432 0.0164 0.1038 0.0359 0.1085 0.0185 0.0182 0.0712 0.0215 0.0359 0.0322 0.0440 0.1780 0.0176 0.0626 CLUSTER 3148 3 7 2 FROM 3148.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 82.00 DMECUT 0.88 PSEUDOCOUNT 0.2000 LINEARFIT -9.51978 0.10507 0.44368 0.99994 COVARWEIGHT 0.00000 PARADIGM 2kau C 90 ANGLES 0 58.91 30.91 179.65 1 81.15 5.88 -179.80 2 -130.06 162.53 -179.90 PROFILE 0 0.0518 0.0303 0.1271 0.0429 0.0444 0.0308 0.0179 0.0597 0.0548 0.0952 0.0218 0.0743 0.0186 0.0289 0.0273 0.0688 0.0680 0.0790 0.0188 0.0395 1 0.0837 0.0057 0.0649 0.0920 0.0273 0.0568 0.0198 0.0336 0.1175 0.0336 0.0083 0.0576 0.0583 0.0399 0.0717 0.0829 0.0423 0.0570 0.0131 0.0340 2 0.0356 0.0071 0.2775 0.0772 0.0084 0.0661 0.0112 0.0032 0.0565 0.0116 0.0019 0.2062 0.0048 0.0436 0.0276 0.0824 0.0643 0.0068 0.0005 0.0075 3 0.0109 0.0020 0.0329 0.0128 0.0018 0.7999 0.0030 0.0006 0.0195 0.0043 0.0005 0.0621 0.0020 0.0090 0.0099 0.0170 0.0052 0.0016 0.0001 0.0049 4 0.0402 0.0078 0.0489 0.0947 0.0112 0.0282 0.0277 0.0187 0.1999 0.0284 0.0066 0.0654 0.0020 0.0693 0.1130 0.0617 0.0931 0.0490 0.0086 0.0255 5 0.0379 0.0132 0.0246 0.0398 0.0594 0.0256 0.0076 0.1109 0.0461 0.1418 0.0254 0.0159 0.0683 0.0192 0.0376 0.0362 0.0736 0.1223 0.0483 0.0465 6 0.0404 0.0192 0.0274 0.0353 0.0645 0.0274 0.0216 0.0986 0.0461 0.1206 0.0188 0.0146 0.0175 0.0330 0.0343 0.0340 0.0580 0.1572 0.0254 0.1060 CLUSTER 3162 3 7 2 FROM 3162.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 82.00 DMECUT 1.42 PSEUDOCOUNT 0.2000 LINEARFIT -2.03707 0.22598 0.51393 0.99967 COVARWEIGHT 0.00000 PARADIGM 3pmg A 174 ANGLES 0 -156.07 129.02 -179.71 1 -114.67 103.68 178.03 2 -91.94 -11.34 -177.64 PROFILE 0 0.0640 0.0193 0.0487 0.0498 0.0460 0.0900 0.0228 0.0648 0.0555 0.0810 0.0212 0.0426 0.0504 0.0327 0.0480 0.0621 0.0596 0.0873 0.0145 0.0397 1 0.0589 0.0193 0.0472 0.0526 0.0412 0.0996 0.0260 0.0621 0.0569 0.0709 0.0157 0.0444 0.0442 0.0332 0.0523 0.0632 0.0661 0.0892 0.0168 0.0402 2 0.0583 0.0285 0.0160 0.0286 0.0755 0.0456 0.0205 0.1082 0.0353 0.1238 0.0264 0.0176 0.0382 0.0217 0.0362 0.0388 0.0535 0.1377 0.0271 0.0624 3 0.0554 0.0260 0.0543 0.0506 0.0418 0.0309 0.0238 0.0709 0.0509 0.0758 0.0159 0.0394 0.0740 0.0319 0.0504 0.0715 0.0806 0.0997 0.0150 0.0411 4 0.0635 0.0286 0.0358 0.0350 0.0615 0.0324 0.0188 0.0925 0.0356 0.1103 0.0215 0.0262 0.0738 0.0211 0.0349 0.0560 0.0617 0.1201 0.0218 0.0488 5 0.0641 0.0205 0.0815 0.0709 0.0310 0.0866 0.0269 0.0400 0.0563 0.0508 0.0113 0.0568 0.0575 0.0338 0.0503 0.0828 0.0718 0.0598 0.0141 0.0329 6 0.0670 0.0213 0.0850 0.0694 0.0329 0.1012 0.0254 0.0404 0.0512 0.0566 0.0130 0.0561 0.0581 0.0343 0.0438 0.0778 0.0628 0.0604 0.0129 0.0303 CLUSTER 3260 3 7 2 FROM 3260.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 85.00 DMECUT 1.20 PSEUDOCOUNT 0.2000 LINEARFIT -2.15371 0.24066 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 8acn _ 97 ANGLES 0 -116.19 137.64 -177.47 1 -121.50 123.32 -177.48 2 -97.99 91.85 -174.04 PROFILE 0 0.0629 0.0166 0.0528 0.0562 0.0468 0.0860 0.0250 0.0600 0.0599 0.0811 0.0213 0.0439 0.0493 0.0349 0.0491 0.0616 0.0565 0.0793 0.0149 0.0418 1 0.0564 0.0158 0.0553 0.0642 0.0328 0.1066 0.0291 0.0513 0.0647 0.0608 0.0138 0.0502 0.0447 0.0392 0.0582 0.0683 0.0698 0.0746 0.0123 0.0317 2 0.0531 0.0235 0.0214 0.0336 0.0787 0.0505 0.0185 0.1098 0.0384 0.1270 0.0270 0.0182 0.0348 0.0231 0.0357 0.0372 0.0463 0.1345 0.0274 0.0612 3 0.0513 0.0215 0.0644 0.0638 0.0343 0.0384 0.0296 0.0539 0.0626 0.0628 0.0138 0.0451 0.0672 0.0381 0.0610 0.0773 0.0866 0.0780 0.0138 0.0367 4 0.0582 0.0345 0.0337 0.0358 0.0694 0.0336 0.0180 0.1010 0.0355 0.1224 0.0223 0.0239 0.0566 0.0211 0.0338 0.0465 0.0508 0.1271 0.0249 0.0507 5 0.0588 0.0170 0.0774 0.0736 0.0313 0.0693 0.0300 0.0438 0.0619 0.0583 0.0127 0.0531 0.0558 0.0373 0.0555 0.0803 0.0733 0.0629 0.0137 0.0341 6 0.0660 0.0178 0.0769 0.0663 0.0394 0.0883 0.0254 0.0525 0.0503 0.0717 0.0152 0.0510 0.0533 0.0340 0.0427 0.0685 0.0558 0.0737 0.0152 0.0359 CLUSTER 4005 4 8 2 FROM 4005.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 64.00 DMECUT 1.32 PSEUDOCOUNT 0.2000 LINEARFIT -3.04199 0.17553 0.47141 0.99989 COVARWEIGHT 0.00000 PARADIGM 1fcd A 289 ANGLES 0 -112.14 140.44 -179.42 1 -120.69 123.68 179.64 2 -112.47 132.46 -177.21 3 -120.88 146.34 -179.78 PROFILE 0 0.0635 0.0142 0.0661 0.0595 0.0299 0.1122 0.0240 0.0527 0.0674 0.0591 0.0190 0.0523 0.0553 0.0358 0.0521 0.0676 0.0600 0.0712 0.0084 0.0295 1 0.0585 0.0152 0.0573 0.0565 0.0336 0.1021 0.0267 0.0580 0.0675 0.0676 0.0164 0.0497 0.0429 0.0366 0.0588 0.0599 0.0639 0.0847 0.0108 0.0333 2 0.0627 0.0203 0.0251 0.0389 0.0584 0.0465 0.0192 0.1029 0.0434 0.1089 0.0238 0.0226 0.0414 0.0248 0.0427 0.0479 0.0649 0.1377 0.0206 0.0475 3 0.0586 0.0209 0.0193 0.0367 0.0673 0.0274 0.0205 0.1145 0.0389 0.1207 0.0248 0.0190 0.0377 0.0244 0.0383 0.0409 0.0617 0.1497 0.0218 0.0571 4 0.0585 0.0280 0.0326 0.0359 0.0631 0.0297 0.0182 0.1094 0.0349 0.1211 0.0237 0.0252 0.0329 0.0224 0.0391 0.0501 0.0649 0.1430 0.0191 0.0485 5 0.0624 0.0234 0.0425 0.0380 0.0607 0.0387 0.0201 0.0969 0.0365 0.1110 0.0230 0.0303 0.0445 0.0228 0.0367 0.0590 0.0692 0.1251 0.0144 0.0450 6 0.0676 0.0216 0.0774 0.0588 0.0359 0.0909 0.0282 0.0464 0.0521 0.0596 0.0129 0.0557 0.0549 0.0291 0.0472 0.0757 0.0686 0.0701 0.0137 0.0335 7 0.0659 0.0205 0.0846 0.0638 0.0288 0.1129 0.0263 0.0378 0.0541 0.0533 0.0129 0.0615 0.0634 0.0308 0.0460 0.0812 0.0632 0.0559 0.0111 0.0260 CLUSTER 4008 4 8 2 FROM 4008.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 40.00 DMECUT 1.18 PSEUDOCOUNT 0.2000 LINEARFIT -4.10848 0.14502 0.41690 1.17395 COVARWEIGHT 0.00000 PARADIGM 2fal _ 72 ANGLES 0 -56.76 -42.39 179.90 1 -69.29 -30.90 176.84 2 -66.08 -40.10 -177.64 3 -61.62 -45.84 -179.52 PROFILE 0 0.0957 0.0116 0.0717 0.1005 0.0338 0.0444 0.0205 0.0505 0.0686 0.0909 0.0209 0.0432 0.0287 0.0511 0.0571 0.0634 0.0572 0.0537 0.0106 0.0259 1 0.0997 0.0177 0.0443 0.0601 0.0508 0.0331 0.0169 0.0841 0.0479 0.1463 0.0305 0.0298 0.0222 0.0356 0.0420 0.0513 0.0544 0.0816 0.0160 0.0355 2 0.1002 0.0134 0.0508 0.0913 0.0338 0.0307 0.0180 0.0687 0.0765 0.1234 0.0258 0.0323 0.0223 0.0524 0.0661 0.0461 0.0409 0.0679 0.0133 0.0260 3 0.1083 0.0105 0.0748 0.1300 0.0225 0.0339 0.0222 0.0378 0.0941 0.0742 0.0169 0.0444 0.0139 0.0660 0.0767 0.0579 0.0446 0.0400 0.0098 0.0214 4 0.1126 0.0147 0.0389 0.0774 0.0509 0.0249 0.0195 0.0766 0.0635 0.1477 0.0312 0.0268 0.0064 0.0469 0.0559 0.0416 0.0402 0.0689 0.0182 0.0372 5 0.1056 0.0209 0.0235 0.0506 0.0564 0.0214 0.0158 0.1008 0.0538 0.1943 0.0381 0.0230 0.0052 0.0352 0.0481 0.0355 0.0337 0.0883 0.0142 0.0355 6 0.1022 0.0125 0.0554 0.0984 0.0272 0.0475 0.0211 0.0457 0.0984 0.0950 0.0200 0.0474 0.0117 0.0597 0.0804 0.0579 0.0424 0.0467 0.0079 0.0224 7 0.1055 0.0114 0.0556 0.0980 0.0266 0.0513 0.0256 0.0416 0.0952 0.0870 0.0190 0.0486 0.0157 0.0600 0.0764 0.0622 0.0440 0.0420 0.0097 0.0248 CLUSTER 4021 4 8 2 FROM 4021.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 110.00 DMECUT 1.98 PSEUDOCOUNT 0.2000 LINEARFIT -2.27746 0.19914 0.51180 0.99921 COVARWEIGHT 0.00000 PARADIGM 1bia _ 201 ANGLES 0 -126.35 151.14 177.96 1 -129.81 114.33 -179.10 2 -95.00 147.26 177.83 3 -142.34 146.08 178.58 PROFILE 0 0.0615 0.0175 0.0587 0.0548 0.0372 0.1067 0.0262 0.0579 0.0590 0.0653 0.0184 0.0492 0.0500 0.0336 0.0512 0.0651 0.0615 0.0791 0.0112 0.0359 1 0.0586 0.0191 0.0432 0.0457 0.0494 0.0923 0.0251 0.0733 0.0533 0.0840 0.0197 0.0386 0.0376 0.0313 0.0503 0.0551 0.0621 0.0997 0.0166 0.0450 2 0.0609 0.0241 0.0248 0.0398 0.0614 0.0540 0.0239 0.0920 0.0449 0.0994 0.0223 0.0260 0.0374 0.0275 0.0459 0.0517 0.0647 0.1240 0.0221 0.0533 3 0.0577 0.0270 0.0163 0.0323 0.0693 0.0341 0.0207 0.1100 0.0344 0.1168 0.0249 0.0176 0.0430 0.0227 0.0399 0.0439 0.0635 0.1450 0.0241 0.0567 4 0.0583 0.0305 0.0422 0.0376 0.0606 0.0390 0.0240 0.0915 0.0350 0.1019 0.0213 0.0304 0.0436 0.0238 0.0408 0.0592 0.0690 0.1214 0.0199 0.0500 5 0.0648 0.0270 0.0520 0.0447 0.0501 0.0518 0.0237 0.0759 0.0413 0.0899 0.0191 0.0361 0.0647 0.0253 0.0415 0.0652 0.0686 0.1014 0.0166 0.0405 6 0.0659 0.0215 0.0784 0.0613 0.0355 0.0899 0.0277 0.0468 0.0514 0.0602 0.0141 0.0553 0.0571 0.0296 0.0463 0.0784 0.0663 0.0685 0.0125 0.0333 7 0.0661 0.0213 0.0890 0.0681 0.0278 0.1122 0.0277 0.0331 0.0541 0.0477 0.0122 0.0618 0.0613 0.0329 0.0455 0.0833 0.0664 0.0522 0.0103 0.0270 CLUSTER 4026 4 8 2 FROM 4026.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 40.00 DMECUT 0.88 PSEUDOCOUNT 0.2000 LINEARFIT -4.14353 0.12917 0.42427 1.00675 COVARWEIGHT 0.00000 PARADIGM 1gpm A 220 ANGLES 0 -67.28 -42.46 174.70 1 -57.89 -52.25 -178.89 2 -56.06 -42.46 177.52 3 -64.91 -44.83 179.79 PROFILE 0 0.0949 0.0148 0.0499 0.0688 0.0431 0.0332 0.0180 0.0767 0.0553 0.1352 0.0294 0.0324 0.0284 0.0409 0.0516 0.0539 0.0525 0.0765 0.0140 0.0306 1 0.1021 0.0080 0.0750 0.1222 0.0186 0.0358 0.0210 0.0424 0.0868 0.0794 0.0183 0.0429 0.0305 0.0625 0.0748 0.0599 0.0465 0.0462 0.0073 0.0198 2 0.1129 0.0085 0.0687 0.1248 0.0285 0.0306 0.0225 0.0450 0.0817 0.0896 0.0211 0.0370 0.0175 0.0629 0.0705 0.0501 0.0441 0.0461 0.0128 0.0252 3 0.1135 0.0172 0.0261 0.0655 0.0587 0.0188 0.0166 0.0980 0.0470 0.1812 0.0374 0.0167 0.0038 0.0400 0.0466 0.0299 0.0357 0.0884 0.0201 0.0387 4 0.1060 0.0155 0.0327 0.0741 0.0428 0.0211 0.0166 0.0854 0.0723 0.1622 0.0338 0.0263 0.0048 0.0495 0.0674 0.0372 0.0338 0.0767 0.0119 0.0299 5 0.1150 0.0070 0.0620 0.1190 0.0152 0.0297 0.0235 0.0329 0.1120 0.0787 0.0196 0.0479 0.0083 0.0725 0.0973 0.0584 0.0418 0.0348 0.0062 0.0181 6 0.1122 0.0108 0.0420 0.0848 0.0392 0.0396 0.0257 0.0586 0.0790 0.1248 0.0282 0.0390 0.0055 0.0548 0.0680 0.0496 0.0389 0.0519 0.0138 0.0334 7 0.1004 0.0179 0.0224 0.0493 0.0552 0.0524 0.0233 0.0844 0.0565 0.1724 0.0351 0.0288 0.0108 0.0376 0.0508 0.0376 0.0346 0.0746 0.0147 0.0412 CLUSTER 4031 4 8 2 FROM 4031.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 40.00 DMECUT 1.18 PSEUDOCOUNT 0.2000 LINEARFIT -3.79492 0.14859 0.44083 1.00638 COVARWEIGHT 0.00000 PARADIGM 1tca _ 283 ANGLES 0 -59.57 -45.36 174.54 1 -56.12 -53.57 -177.93 2 -56.01 -40.42 -177.31 3 -68.54 -14.89 176.44 PROFILE 0 0.0985 0.0099 0.0736 0.1068 0.0244 0.0405 0.0215 0.0475 0.0751 0.0861 0.0212 0.0438 0.0326 0.0551 0.0652 0.0631 0.0537 0.0514 0.0085 0.0214 1 0.1022 0.0108 0.0659 0.0984 0.0356 0.0324 0.0198 0.0598 0.0667 0.1068 0.0242 0.0379 0.0212 0.0513 0.0589 0.0553 0.0520 0.0604 0.0132 0.0272 2 0.1108 0.0149 0.0397 0.0821 0.0455 0.0256 0.0168 0.0807 0.0611 0.1471 0.0311 0.0238 0.0142 0.0470 0.0565 0.0384 0.0399 0.0773 0.0154 0.0320 3 0.1100 0.0126 0.0510 0.0981 0.0328 0.0266 0.0190 0.0677 0.0769 0.1263 0.0277 0.0323 0.0083 0.0553 0.0702 0.0449 0.0389 0.0641 0.0115 0.0258 4 0.1138 0.0106 0.0538 0.1018 0.0312 0.0264 0.0213 0.0563 0.0859 0.1137 0.0256 0.0363 0.0075 0.0601 0.0770 0.0481 0.0397 0.0527 0.0119 0.0261 5 0.1136 0.0144 0.0325 0.0736 0.0461 0.0214 0.0201 0.0774 0.0705 0.1566 0.0329 0.0294 0.0038 0.0487 0.0635 0.0416 0.0362 0.0691 0.0146 0.0337 6 0.1056 0.0151 0.0339 0.0718 0.0430 0.0456 0.0209 0.0714 0.0731 0.1470 0.0312 0.0346 0.0058 0.0479 0.0636 0.0449 0.0374 0.0646 0.0113 0.0312 7 0.1005 0.0115 0.0491 0.0867 0.0315 0.0581 0.0241 0.0518 0.0863 0.1081 0.0238 0.0445 0.0150 0.0548 0.0730 0.0547 0.0404 0.0497 0.0096 0.0266 CLUSTER 4033 4 8 2 FROM 4033.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 82.00 DMECUT 1.60 PSEUDOCOUNT 0.2000 LINEARFIT -6.23353 0.05968 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 2scp A 70 ANGLES 0 -111.61 119.68 179.96 1 -84.82 165.57 -178.96 2 -59.61 -35.57 -178.40 3 -70.89 -46.27 179.60 PROFILE 0 0.0656 0.0069 0.0510 0.0638 0.0400 0.0831 0.0277 0.0406 0.0834 0.0880 0.0225 0.0435 0.0597 0.0376 0.0628 0.0686 0.0500 0.0640 0.0131 0.0281 1 0.0525 0.0062 0.0625 0.0763 0.0350 0.1213 0.0292 0.0313 0.0815 0.0638 0.0125 0.0546 0.0574 0.0436 0.0531 0.0706 0.0633 0.0495 0.0079 0.0277 2 0.0283 0.0086 0.0065 0.0094 0.1004 0.0101 0.0066 0.1782 0.0166 0.2554 0.0572 0.0048 0.0370 0.0065 0.0113 0.0110 0.0224 0.1492 0.0312 0.0492 3 0.0263 0.0043 0.1770 0.0350 0.0020 0.0252 0.0076 0.0031 0.0417 0.0112 0.0024 0.0931 0.1064 0.0134 0.0208 0.2098 0.2096 0.0059 0.0005 0.0047 4 0.0880 0.0070 0.0640 0.1117 0.0369 0.0210 0.0091 0.0487 0.0745 0.1025 0.0166 0.0177 0.1337 0.0348 0.0620 0.0423 0.0343 0.0584 0.0123 0.0243 5 0.0890 0.0020 0.1608 0.2534 0.0056 0.0335 0.0141 0.0075 0.0910 0.0142 0.0028 0.0495 0.0120 0.0575 0.0390 0.1012 0.0421 0.0161 0.0026 0.0060 6 0.0630 0.0049 0.1635 0.2194 0.0083 0.0362 0.0212 0.0198 0.0612 0.0345 0.0102 0.0496 0.0076 0.1103 0.0364 0.0568 0.0506 0.0249 0.0066 0.0148 7 0.0645 0.0201 0.0063 0.0154 0.0975 0.0099 0.0036 0.1558 0.0421 0.2347 0.0417 0.0066 0.0060 0.0202 0.0355 0.0103 0.0166 0.1335 0.0416 0.0380 CLUSTER 4034 4 8 2 FROM 4034.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.20 PSEUDOCOUNT 0.2000 LINEARFIT -11.34766 0.08905 0.42827 0.99999 COVARWEIGHT 0.00000 PARADIGM 8acn _ 378 ANGLES 0 -60.28 -21.41 175.90 1 -105.50 17.59 179.97 2 65.39 29.24 173.01 3 -103.73 160.94 173.86 PROFILE 0 0.1858 0.0651 0.0028 0.0049 0.0678 0.0152 0.0022 0.0672 0.0109 0.3671 0.0644 0.0027 0.0028 0.0042 0.0201 0.0171 0.0090 0.0449 0.0207 0.0251 1 0.1015 0.0038 0.0427 0.1280 0.0044 0.0210 0.0348 0.0299 0.1641 0.0729 0.0137 0.0411 0.0043 0.0669 0.1198 0.0416 0.0400 0.0502 0.0045 0.0149 2 0.1381 0.0023 0.0859 0.1872 0.0026 0.0329 0.0139 0.0139 0.1518 0.0251 0.0056 0.0422 0.0082 0.0772 0.0986 0.0706 0.0224 0.0126 0.0003 0.0086 3 0.1260 0.0116 0.0176 0.0454 0.0384 0.0093 0.0648 0.0335 0.0825 0.1869 0.0437 0.0558 0.0026 0.0478 0.0729 0.0426 0.0317 0.0295 0.0113 0.0462 4 0.0124 0.0009 0.0434 0.0180 0.0005 0.7283 0.0103 0.0010 0.0422 0.0019 0.0009 0.0803 0.0014 0.0173 0.0189 0.0153 0.0018 0.0032 0.0002 0.0018 5 0.0657 0.0152 0.0031 0.0078 0.1086 0.0268 0.0164 0.2010 0.0157 0.1847 0.0362 0.0057 0.0016 0.0060 0.0054 0.0091 0.0147 0.1813 0.0153 0.0796 6 0.0421 0.0020 0.1097 0.0874 0.0094 0.0416 0.0205 0.0352 0.1023 0.0363 0.0033 0.0598 0.1172 0.0401 0.0628 0.0931 0.0884 0.0343 0.0010 0.0133 7 0.0569 0.0302 0.0314 0.0481 0.0470 0.0412 0.0172 0.0993 0.0316 0.1074 0.0147 0.0146 0.0724 0.0167 0.0352 0.0334 0.0429 0.1930 0.0149 0.0517 CLUSTER 4058 4 8 2 FROM 4058.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 40.00 DMECUT 1.08 PSEUDOCOUNT 0.2000 LINEARFIT -4.06261 0.15480 0.42549 1.07777 COVARWEIGHT 0.00000 PARADIGM 1qor A 199 ANGLES 0 -63.61 -45.55 179.08 1 -62.60 -39.89 179.90 2 -63.62 -38.79 177.72 3 -66.85 -39.48 178.73 PROFILE 0 0.0935 0.0138 0.0615 0.0732 0.0423 0.0375 0.0194 0.0707 0.0518 0.1237 0.0273 0.0395 0.0253 0.0387 0.0448 0.0625 0.0607 0.0710 0.0138 0.0289 1 0.0934 0.0132 0.0497 0.0773 0.0413 0.0324 0.0168 0.0745 0.0636 0.1296 0.0275 0.0334 0.0298 0.0432 0.0555 0.0510 0.0490 0.0735 0.0154 0.0299 2 0.1051 0.0110 0.0730 0.1263 0.0225 0.0351 0.0213 0.0412 0.0906 0.0794 0.0170 0.0413 0.0255 0.0640 0.0739 0.0551 0.0435 0.0441 0.0095 0.0208 3 0.1107 0.0122 0.0580 0.1082 0.0358 0.0293 0.0215 0.0571 0.0770 0.1082 0.0236 0.0347 0.0102 0.0574 0.0651 0.0484 0.0440 0.0560 0.0148 0.0277 4 0.1089 0.0173 0.0277 0.0574 0.0561 0.0220 0.0159 0.0996 0.0517 0.1864 0.0376 0.0213 0.0052 0.0372 0.0460 0.0340 0.0352 0.0885 0.0175 0.0345 5 0.1032 0.0142 0.0402 0.0821 0.0346 0.0256 0.0204 0.0698 0.0866 0.1346 0.0278 0.0366 0.0071 0.0553 0.0748 0.0469 0.0386 0.0642 0.0097 0.0278 6 0.1082 0.0103 0.0608 0.1089 0.0233 0.0469 0.0229 0.0373 0.1021 0.0788 0.0178 0.0507 0.0107 0.0656 0.0814 0.0619 0.0438 0.0383 0.0082 0.0221 7 0.1018 0.0135 0.0371 0.0707 0.0445 0.0434 0.0266 0.0653 0.0736 0.1348 0.0288 0.0388 0.0130 0.0478 0.0617 0.0487 0.0387 0.0598 0.0147 0.0367 CLUSTER 4064 4 8 2 FROM 4064.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 40.00 DMECUT 0.92 PSEUDOCOUNT 0.2000 LINEARFIT -4.08370 0.11623 0.42723 1.00505 COVARWEIGHT 0.00000 PARADIGM 1fnc _ 216 ANGLES 0 -62.64 -46.48 -179.21 1 -60.32 -41.38 178.82 2 -63.42 -47.22 177.41 3 -54.70 -47.55 -178.94 PROFILE 0 0.0966 0.0074 0.0844 0.1292 0.0170 0.0426 0.0220 0.0347 0.0872 0.0626 0.0171 0.0481 0.0349 0.0632 0.0719 0.0649 0.0520 0.0400 0.0071 0.0170 1 0.1037 0.0116 0.0665 0.0980 0.0379 0.0324 0.0205 0.0609 0.0618 0.1091 0.0243 0.0376 0.0183 0.0495 0.0548 0.0565 0.0556 0.0606 0.0132 0.0272 2 0.1058 0.0164 0.0247 0.0599 0.0572 0.0213 0.0147 0.1002 0.0501 0.1796 0.0360 0.0171 0.0132 0.0379 0.0481 0.0309 0.0366 0.0929 0.0189 0.0386 3 0.1068 0.0110 0.0608 0.1137 0.0242 0.0291 0.0199 0.0537 0.0895 0.1041 0.0232 0.0385 0.0104 0.0627 0.0798 0.0493 0.0386 0.0531 0.0084 0.0232 4 0.1167 0.0083 0.0669 0.1237 0.0255 0.0274 0.0237 0.0385 0.0964 0.0811 0.0200 0.0415 0.0084 0.0692 0.0838 0.0524 0.0424 0.0389 0.0115 0.0240 5 0.1172 0.0161 0.0212 0.0554 0.0578 0.0179 0.0179 0.0952 0.0541 0.1908 0.0388 0.0196 0.0033 0.0396 0.0497 0.0340 0.0324 0.0814 0.0187 0.0390 6 0.0984 0.0167 0.0269 0.0616 0.0484 0.0382 0.0184 0.0826 0.0687 0.1719 0.0348 0.0296 0.0059 0.0444 0.0612 0.0394 0.0341 0.0724 0.0119 0.0343 7 0.1026 0.0085 0.0607 0.1079 0.0191 0.0582 0.0233 0.0345 0.1069 0.0735 0.0180 0.0521 0.0155 0.0660 0.0875 0.0625 0.0422 0.0366 0.0056 0.0188 CLUSTER 4103 4 8 2 FROM 4103.2.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 88.00 DMECUT 1.36 PSEUDOCOUNT 0.2000 LINEARFIT -8.20827 0.07985 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1eri A 101 ANGLES 0 -106.01 25.83 176.71 1 70.58 -6.70 175.32 2 -77.14 148.07 178.69 3 -95.32 125.37 -174.98 PROFILE 0 0.0581 0.0177 0.1244 0.0547 0.0366 0.0396 0.0167 0.0458 0.0674 0.0958 0.0148 0.0762 0.0212 0.0321 0.0399 0.0707 0.0738 0.0686 0.0154 0.0305 1 0.0876 0.0046 0.0631 0.0972 0.0227 0.0449 0.0228 0.0385 0.1233 0.0339 0.0066 0.0475 0.0629 0.0472 0.0764 0.0849 0.0397 0.0569 0.0107 0.0286 2 0.0404 0.0077 0.2415 0.0678 0.0075 0.0641 0.0282 0.0031 0.0619 0.0214 0.0029 0.1953 0.0050 0.0468 0.0361 0.0790 0.0659 0.0065 0.0006 0.0184 3 0.0136 0.0007 0.0357 0.0115 0.0022 0.7878 0.0028 0.0009 0.0194 0.0034 0.0005 0.0727 0.0019 0.0089 0.0113 0.0161 0.0046 0.0014 0.0003 0.0044 4 0.0431 0.0077 0.0349 0.0839 0.0251 0.0235 0.0317 0.0471 0.1685 0.0423 0.0105 0.0567 0.0041 0.0651 0.1059 0.0504 0.0812 0.0756 0.0075 0.0351 5 0.0413 0.0151 0.0261 0.0522 0.0400 0.0166 0.0073 0.1027 0.0517 0.1278 0.0229 0.0135 0.1066 0.0220 0.0533 0.0353 0.0660 0.1286 0.0321 0.0388 6 0.0332 0.0231 0.0101 0.0206 0.0793 0.0210 0.0261 0.1184 0.0273 0.1448 0.0187 0.0103 0.0096 0.0270 0.0283 0.0213 0.0504 0.1800 0.0192 0.1314 7 0.0660 0.0477 0.0359 0.0501 0.0555 0.0614 0.0189 0.0813 0.0359 0.0944 0.0090 0.0271 0.0522 0.0238 0.0309 0.0529 0.0740 0.0986 0.0326 0.0519 CLUSTER 4114 4 8 2 FROM 4114.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.18 PSEUDOCOUNT 0.2000 LINEARFIT -12.49548 0.11300 0.42459 1.00002 COVARWEIGHT 0.00000 PARADIGM 1oac A 15 ANGLES 0 -43.15 -49.24 -179.63 1 -55.80 -33.63 -174.74 2 -87.44 -16.05 -174.51 3 85.62 38.78 178.91 PROFILE 0 0.1152 0.0163 0.0170 0.0524 0.0668 0.0179 0.0147 0.1027 0.0497 0.1769 0.0313 0.0146 0.0047 0.0273 0.0536 0.0281 0.0403 0.0928 0.0305 0.0472 1 0.1943 0.0570 0.0031 0.0089 0.0592 0.0232 0.0034 0.0756 0.0096 0.3419 0.0542 0.0036 0.0037 0.0088 0.0250 0.0278 0.0144 0.0498 0.0132 0.0235 2 0.0947 0.0037 0.0464 0.1413 0.0055 0.0234 0.0260 0.0297 0.1607 0.0632 0.0152 0.0371 0.0065 0.0709 0.1251 0.0448 0.0390 0.0474 0.0040 0.0151 3 0.1324 0.0027 0.0772 0.1649 0.0065 0.0265 0.0256 0.0185 0.1387 0.0374 0.0116 0.0350 0.0086 0.0745 0.1009 0.0703 0.0312 0.0218 0.0018 0.0140 4 0.1116 0.0152 0.0095 0.0402 0.0529 0.0122 0.0508 0.0449 0.0641 0.2286 0.0443 0.0465 0.0026 0.0411 0.0579 0.0434 0.0340 0.0371 0.0134 0.0498 5 0.0170 0.0016 0.0460 0.0262 0.0010 0.6697 0.0145 0.0011 0.0520 0.0030 0.0010 0.0838 0.0037 0.0241 0.0268 0.0202 0.0026 0.0032 0.0003 0.0021 6 0.0748 0.0207 0.0063 0.0103 0.0957 0.0374 0.0111 0.1684 0.0182 0.2061 0.0398 0.0051 0.0105 0.0079 0.0139 0.0120 0.0204 0.1509 0.0239 0.0666 7 0.0453 0.0046 0.1063 0.0842 0.0139 0.0477 0.0199 0.0336 0.0930 0.0368 0.0059 0.0558 0.1116 0.0412 0.0656 0.1011 0.0812 0.0305 0.0042 0.0175 CLUSTER 4136 4 8 2 FROM 4136.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 100.00 DMECUT 1.88 PSEUDOCOUNT 0.2000 LINEARFIT -2.57975 0.17423 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1bco _ 330 ANGLES 0 -124.11 107.65 -175.60 1 -121.04 121.00 179.51 2 -118.83 133.93 -178.47 3 -125.96 133.46 -178.75 PROFILE 0 0.0623 0.0162 0.0646 0.0595 0.0318 0.1138 0.0266 0.0512 0.0630 0.0573 0.0168 0.0536 0.0536 0.0353 0.0534 0.0689 0.0617 0.0695 0.0093 0.0317 1 0.0606 0.0202 0.0464 0.0455 0.0499 0.0932 0.0254 0.0711 0.0547 0.0855 0.0198 0.0397 0.0392 0.0320 0.0499 0.0537 0.0571 0.0960 0.0155 0.0445 2 0.0594 0.0205 0.0376 0.0516 0.0463 0.0725 0.0265 0.0726 0.0557 0.0776 0.0183 0.0388 0.0416 0.0331 0.0541 0.0593 0.0689 0.1027 0.0179 0.0448 3 0.0594 0.0323 0.0062 0.0142 0.0841 0.0306 0.0174 0.1308 0.0197 0.1415 0.0296 0.0090 0.0389 0.0129 0.0262 0.0313 0.0525 0.1681 0.0294 0.0660 4 0.0566 0.0266 0.0494 0.0482 0.0495 0.0384 0.0261 0.0777 0.0467 0.0849 0.0186 0.0354 0.0488 0.0302 0.0491 0.0660 0.0770 0.1064 0.0173 0.0471 5 0.0658 0.0305 0.0402 0.0353 0.0611 0.0450 0.0202 0.0919 0.0318 0.1098 0.0219 0.0265 0.0629 0.0204 0.0339 0.0544 0.0604 0.1212 0.0199 0.0466 6 0.0635 0.0202 0.0794 0.0639 0.0340 0.0853 0.0288 0.0468 0.0533 0.0592 0.0142 0.0547 0.0533 0.0311 0.0494 0.0795 0.0704 0.0674 0.0123 0.0332 7 0.0664 0.0209 0.0868 0.0656 0.0330 0.1055 0.0267 0.0405 0.0503 0.0565 0.0138 0.0580 0.0575 0.0319 0.0431 0.0787 0.0627 0.0603 0.0124 0.0293 CLUSTER 4137 4 8 2 FROM 4137.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 1.20 PSEUDOCOUNT 0.2000 LINEARFIT -6.11782 0.07053 0.49998 1.00000 COVARWEIGHT 0.00000 PARADIGM 1nch A 67 ANGLES 0 -150.48 119.08 -178.08 1 -55.30 -40.81 -178.30 2 -62.24 -26.06 178.73 3 -89.65 -58.67 177.98 PROFILE 0 0.0552 0.0098 0.0608 0.0715 0.0327 0.1147 0.0240 0.0423 0.0724 0.0628 0.0153 0.0553 0.0596 0.0374 0.0499 0.0758 0.0632 0.0589 0.0108 0.0276 1 0.0401 0.0115 0.0151 0.0186 0.0847 0.0299 0.0109 0.1401 0.0338 0.2045 0.0479 0.0160 0.0371 0.0165 0.0244 0.0206 0.0397 0.1298 0.0283 0.0504 2 0.0236 0.0039 0.2137 0.0356 0.0027 0.0331 0.0140 0.0031 0.0396 0.0116 0.0024 0.1170 0.0838 0.0133 0.0223 0.1884 0.1769 0.0073 0.0020 0.0057 3 0.0792 0.0080 0.0508 0.0933 0.0422 0.0200 0.0099 0.0544 0.0708 0.1120 0.0173 0.0177 0.1472 0.0326 0.0514 0.0404 0.0372 0.0654 0.0225 0.0278 4 0.0912 0.0034 0.1552 0.2398 0.0048 0.0354 0.0143 0.0073 0.0878 0.0165 0.0039 0.0552 0.0123 0.0580 0.0388 0.1008 0.0476 0.0173 0.0043 0.0063 5 0.0671 0.0049 0.1520 0.2000 0.0082 0.0261 0.0223 0.0170 0.0706 0.0389 0.0099 0.0531 0.0060 0.0986 0.0478 0.0614 0.0657 0.0298 0.0074 0.0133 6 0.0795 0.0196 0.0101 0.0145 0.0920 0.0233 0.0048 0.1495 0.0313 0.2331 0.0408 0.0068 0.0085 0.0195 0.0256 0.0114 0.0204 0.1344 0.0350 0.0398 7 0.0872 0.0084 0.0551 0.0960 0.0238 0.0281 0.0179 0.0596 0.1056 0.0952 0.0264 0.0383 0.0241 0.0574 0.0813 0.0478 0.0449 0.0646 0.0153 0.0230 CLUSTER 4143 4 8 2 FROM 4143.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 56.00 DMECUT 1.20 PSEUDOCOUNT 0.2000 LINEARFIT -3.71613 0.12904 0.44400 1.00623 COVARWEIGHT 0.00000 PARADIGM 2cyp _ 258 ANGLES 0 -65.33 -44.61 -179.52 1 -65.01 -44.22 178.90 2 -63.20 -46.04 179.73 3 -66.97 -35.13 179.92 PROFILE 0 0.0935 0.0103 0.0665 0.1013 0.0274 0.0384 0.0207 0.0537 0.0762 0.0967 0.0229 0.0405 0.0358 0.0539 0.0660 0.0589 0.0475 0.0562 0.0094 0.0241 1 0.1047 0.0072 0.0877 0.1321 0.0177 0.0383 0.0232 0.0311 0.0877 0.0609 0.0146 0.0483 0.0284 0.0651 0.0730 0.0653 0.0521 0.0351 0.0085 0.0190 2 0.1080 0.0151 0.0390 0.0808 0.0546 0.0232 0.0191 0.0828 0.0534 0.1543 0.0326 0.0220 0.0121 0.0440 0.0496 0.0350 0.0392 0.0765 0.0205 0.0381 3 0.1067 0.0174 0.0280 0.0658 0.0530 0.0216 0.0152 0.0934 0.0586 0.1747 0.0359 0.0210 0.0052 0.0419 0.0559 0.0341 0.0344 0.0845 0.0166 0.0362 4 0.1084 0.0099 0.0622 0.1155 0.0206 0.0291 0.0224 0.0423 0.1016 0.0893 0.0208 0.0428 0.0099 0.0690 0.0898 0.0545 0.0404 0.0435 0.0071 0.0210 5 0.1168 0.0109 0.0509 0.0975 0.0338 0.0271 0.0251 0.0480 0.0888 0.1064 0.0238 0.0414 0.0082 0.0613 0.0775 0.0530 0.0409 0.0455 0.0131 0.0299 6 0.1025 0.0168 0.0227 0.0511 0.0580 0.0417 0.0243 0.0846 0.0552 0.1764 0.0366 0.0283 0.0065 0.0385 0.0497 0.0374 0.0342 0.0743 0.0174 0.0436 7 0.0930 0.0149 0.0402 0.0700 0.0420 0.0613 0.0205 0.0657 0.0754 0.1338 0.0277 0.0389 0.0192 0.0462 0.0635 0.0479 0.0377 0.0607 0.0105 0.0308 CLUSTER 4190 4 8 2 FROM 4190.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 82.00 DMECUT 1.54 PSEUDOCOUNT 0.2000 LINEARFIT -2.95202 0.14870 0.48684 1.00000 COVARWEIGHT 0.00000 PARADIGM 1tsp _ 167 ANGLES 0 -95.92 118.03 179.54 1 -107.89 119.67 179.96 2 -101.54 123.87 177.96 3 -127.49 17.35 178.82 PROFILE 0 0.0637 0.0172 0.0609 0.0542 0.0398 0.1027 0.0253 0.0578 0.0613 0.0696 0.0192 0.0482 0.0510 0.0343 0.0498 0.0614 0.0569 0.0794 0.0100 0.0374 1 0.0567 0.0154 0.0562 0.0582 0.0324 0.1114 0.0271 0.0537 0.0653 0.0589 0.0139 0.0505 0.0439 0.0363 0.0595 0.0651 0.0709 0.0799 0.0116 0.0330 2 0.0591 0.0261 0.0147 0.0228 0.0822 0.0412 0.0184 0.1209 0.0323 0.1290 0.0273 0.0147 0.0300 0.0188 0.0306 0.0319 0.0487 0.1567 0.0281 0.0665 3 0.0556 0.0213 0.0273 0.0535 0.0471 0.0268 0.0232 0.0926 0.0546 0.0915 0.0198 0.0261 0.0489 0.0329 0.0561 0.0552 0.0785 0.1272 0.0159 0.0461 4 0.0579 0.0402 0.0195 0.0180 0.0816 0.0253 0.0148 0.1307 0.0187 0.1412 0.0266 0.0156 0.0373 0.0126 0.0225 0.0376 0.0525 0.1687 0.0217 0.0569 5 0.0598 0.0215 0.0614 0.0540 0.0384 0.0434 0.0271 0.0674 0.0520 0.0746 0.0160 0.0413 0.0621 0.0313 0.0519 0.0738 0.0820 0.0930 0.0123 0.0367 6 0.0677 0.0217 0.0714 0.0521 0.0429 0.0881 0.0250 0.0580 0.0450 0.0727 0.0148 0.0526 0.0576 0.0252 0.0405 0.0705 0.0602 0.0831 0.0155 0.0355 7 0.0624 0.0208 0.0899 0.0680 0.0239 0.1121 0.0279 0.0340 0.0572 0.0457 0.0121 0.0632 0.0624 0.0326 0.0472 0.0851 0.0696 0.0524 0.0091 0.0245 CLUSTER 4227 4 8 2 FROM 4227.2.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 1.48 PSEUDOCOUNT 0.2000 LINEARFIT -2.83246 0.15607 0.47110 1.00000 COVARWEIGHT 0.00000 PARADIGM 1cyg _ 572 ANGLES 0 -71.65 131.05 -179.47 1 -106.39 127.48 178.51 2 -103.30 116.35 178.94 3 -90.90 141.86 -178.57 PROFILE 0 0.0644 0.0174 0.0631 0.0561 0.0376 0.1063 0.0264 0.0511 0.0629 0.0638 0.0178 0.0510 0.0532 0.0364 0.0529 0.0634 0.0577 0.0718 0.0100 0.0365 1 0.0564 0.0158 0.0553 0.0563 0.0350 0.1136 0.0272 0.0547 0.0633 0.0610 0.0155 0.0495 0.0424 0.0352 0.0579 0.0637 0.0679 0.0798 0.0133 0.0362 2 0.0618 0.0265 0.0180 0.0259 0.0760 0.0487 0.0205 0.1126 0.0348 0.1212 0.0261 0.0164 0.0322 0.0210 0.0346 0.0354 0.0514 0.1476 0.0263 0.0630 3 0.0564 0.0223 0.0279 0.0526 0.0508 0.0282 0.0246 0.0895 0.0536 0.0900 0.0201 0.0268 0.0455 0.0324 0.0554 0.0552 0.0774 0.1235 0.0186 0.0492 4 0.0579 0.0397 0.0131 0.0131 0.0879 0.0240 0.0152 0.1344 0.0143 0.1477 0.0283 0.0119 0.0314 0.0107 0.0192 0.0338 0.0508 0.1727 0.0272 0.0665 5 0.0600 0.0235 0.0614 0.0539 0.0410 0.0399 0.0287 0.0671 0.0505 0.0751 0.0168 0.0414 0.0575 0.0312 0.0515 0.0729 0.0808 0.0938 0.0136 0.0396 6 0.0679 0.0251 0.0653 0.0478 0.0477 0.0849 0.0245 0.0637 0.0413 0.0803 0.0170 0.0483 0.0550 0.0237 0.0389 0.0679 0.0586 0.0885 0.0159 0.0377 7 0.0624 0.0203 0.0876 0.0668 0.0263 0.1066 0.0286 0.0360 0.0572 0.0488 0.0126 0.0614 0.0612 0.0324 0.0488 0.0830 0.0684 0.0540 0.0103 0.0273 CLUSTER 5032 5 9 2 FROM 5032.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 40.00 DMECUT 1.02 PSEUDOCOUNT 0.2000 LINEARFIT -4.57775 0.10693 0.48003 1.00000 COVARWEIGHT 0.00000 PARADIGM 1edg _ 151 ANGLES 0 -63.67 -44.11 179.31 1 -64.87 -43.65 -179.98 2 -66.45 -39.14 -178.34 3 -63.48 -48.22 178.74 4 -56.77 -41.81 177.46 PROFILE 0 0.0930 0.0135 0.0519 0.0734 0.0392 0.0353 0.0182 0.0734 0.0591 0.1296 0.0289 0.0342 0.0324 0.0421 0.0527 0.0554 0.0519 0.0738 0.0129 0.0291 1 0.1004 0.0071 0.0830 0.1359 0.0144 0.0364 0.0215 0.0344 0.0928 0.0643 0.0150 0.0459 0.0326 0.0674 0.0777 0.0612 0.0471 0.0399 0.0064 0.0165 2 0.1141 0.0089 0.0669 0.1261 0.0294 0.0297 0.0216 0.0497 0.0796 0.0907 0.0211 0.0353 0.0159 0.0633 0.0680 0.0479 0.0450 0.0512 0.0118 0.0236 3 0.1132 0.0168 0.0232 0.0589 0.0601 0.0185 0.0146 0.1062 0.0438 0.1904 0.0386 0.0154 0.0034 0.0366 0.0433 0.0277 0.0356 0.0956 0.0192 0.0387 4 0.1053 0.0143 0.0388 0.0829 0.0365 0.0226 0.0167 0.0794 0.0774 0.1475 0.0312 0.0299 0.0055 0.0543 0.0736 0.0388 0.0346 0.0722 0.0105 0.0280 5 0.1152 0.0066 0.0653 0.1263 0.0162 0.0280 0.0235 0.0318 0.1139 0.0705 0.0175 0.0465 0.0081 0.0746 0.0988 0.0557 0.0419 0.0332 0.0076 0.0188 6 0.1186 0.0121 0.0340 0.0778 0.0453 0.0218 0.0218 0.0729 0.0720 0.1526 0.0331 0.0286 0.0040 0.0508 0.0619 0.0430 0.0364 0.0618 0.0161 0.0353 7 0.1013 0.0187 0.0187 0.0482 0.0578 0.0398 0.0201 0.0927 0.0541 0.1925 0.0382 0.0261 0.0047 0.0363 0.0487 0.0348 0.0328 0.0788 0.0152 0.0407 8 0.0966 0.0111 0.0530 0.0945 0.0251 0.0657 0.0216 0.0454 0.0968 0.0961 0.0208 0.0480 0.0170 0.0596 0.0789 0.0567 0.0399 0.0453 0.0065 0.0215 CLUSTER 5036 5 9 2 FROM 5036.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 1.86 PSEUDOCOUNT 0.2000 LINEARFIT -3.96901 0.14019 0.43804 1.00000 COVARWEIGHT 0.00000 PARADIGM 1din _ 6 ANGLES 0 -78.82 130.74 179.96 1 -143.36 121.77 -176.36 2 -113.31 133.60 -178.79 3 -95.84 127.59 -178.00 4 -93.31 173.94 -176.95 PROFILE 0 0.0599 0.0129 0.0664 0.0612 0.0446 0.1017 0.0284 0.0529 0.0630 0.0674 0.0191 0.0489 0.0493 0.0365 0.0465 0.0603 0.0540 0.0702 0.0122 0.0446 1 0.0510 0.0122 0.0635 0.0670 0.0264 0.1079 0.0308 0.0454 0.0739 0.0469 0.0121 0.0573 0.0423 0.0403 0.0650 0.0708 0.0784 0.0664 0.0096 0.0329 2 0.0555 0.0278 0.0192 0.0256 0.0834 0.0435 0.0153 0.1243 0.0308 0.1358 0.0274 0.0157 0.0268 0.0189 0.0281 0.0315 0.0429 0.1606 0.0259 0.0609 3 0.0562 0.0161 0.0336 0.0657 0.0357 0.0315 0.0279 0.0785 0.0641 0.0825 0.0180 0.0320 0.0314 0.0398 0.0610 0.0645 0.0907 0.1147 0.0145 0.0417 4 0.0486 0.0238 0.0107 0.0213 0.0939 0.0249 0.0113 0.1491 0.0225 0.1618 0.0276 0.0101 0.0249 0.0156 0.0234 0.0241 0.0375 0.1839 0.0301 0.0548 5 0.0548 0.0176 0.0649 0.0606 0.0372 0.0356 0.0312 0.0626 0.0566 0.0719 0.0147 0.0434 0.0502 0.0364 0.0565 0.0753 0.0885 0.0894 0.0115 0.0410 6 0.0674 0.0188 0.0501 0.0472 0.0539 0.0392 0.0269 0.0728 0.0488 0.0975 0.0164 0.0375 0.0711 0.0258 0.0447 0.0605 0.0595 0.0986 0.0204 0.0430 7 0.0590 0.0129 0.0966 0.0749 0.0224 0.0975 0.0293 0.0334 0.0632 0.0445 0.0102 0.0689 0.0586 0.0350 0.0480 0.0820 0.0735 0.0516 0.0116 0.0269 8 0.0655 0.0120 0.0993 0.0698 0.0242 0.1344 0.0273 0.0274 0.0565 0.0417 0.0095 0.0697 0.0589 0.0337 0.0399 0.0880 0.0644 0.0451 0.0074 0.0252 CLUSTER 5040 5 9 2 FROM 5040.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 40.00 DMECUT 1.16 PSEUDOCOUNT 0.2000 LINEARFIT -4.28184 0.11633 0.41583 1.00557 COVARWEIGHT 0.00000 PARADIGM 1csm A 201 ANGLES 0 -62.64 -46.48 -179.21 1 -60.32 -41.38 178.82 2 -63.42 -47.22 177.41 3 -54.70 -47.55 -178.94 4 -65.48 -48.27 178.73 PROFILE 0 0.0925 0.0094 0.0796 0.1201 0.0203 0.0454 0.0216 0.0389 0.0861 0.0689 0.0164 0.0474 0.0401 0.0599 0.0676 0.0651 0.0518 0.0426 0.0080 0.0180 1 0.1002 0.0110 0.0765 0.1162 0.0283 0.0400 0.0216 0.0454 0.0748 0.0818 0.0183 0.0439 0.0241 0.0563 0.0616 0.0620 0.0558 0.0485 0.0100 0.0238 2 0.1053 0.0159 0.0309 0.0621 0.0581 0.0260 0.0160 0.0988 0.0472 0.1686 0.0348 0.0201 0.0141 0.0352 0.0432 0.0333 0.0407 0.0931 0.0188 0.0379 3 0.0997 0.0132 0.0490 0.0907 0.0361 0.0289 0.0181 0.0750 0.0762 0.1311 0.0277 0.0318 0.0095 0.0534 0.0674 0.0427 0.0398 0.0710 0.0109 0.0280 4 0.1090 0.0097 0.0719 0.1274 0.0205 0.0308 0.0225 0.0365 0.1018 0.0739 0.0167 0.0464 0.0111 0.0699 0.0842 0.0553 0.0444 0.0388 0.0087 0.0206 5 0.1153 0.0137 0.0339 0.0729 0.0511 0.0232 0.0215 0.0790 0.0685 0.1488 0.0317 0.0264 0.0054 0.0468 0.0608 0.0396 0.0377 0.0681 0.0178 0.0377 6 0.1044 0.0202 0.0216 0.0490 0.0588 0.0206 0.0163 0.1012 0.0514 0.2011 0.0396 0.0224 0.0040 0.0344 0.0454 0.0350 0.0335 0.0866 0.0154 0.0392 7 0.1000 0.0121 0.0535 0.0979 0.0258 0.0496 0.0218 0.0466 0.0992 0.0990 0.0204 0.0483 0.0092 0.0603 0.0803 0.0574 0.0421 0.0469 0.0078 0.0219 8 0.1033 0.0103 0.0579 0.1029 0.0252 0.0528 0.0245 0.0389 0.0975 0.0828 0.0180 0.0513 0.0149 0.0621 0.0769 0.0634 0.0445 0.0407 0.0093 0.0228 CLUSTER 5050 5 9 2 FROM 5050.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 1.86 PSEUDOCOUNT 0.2000 LINEARFIT -9.48556 0.06982 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 3grs _ 241 ANGLES 0 -86.45 6.41 178.15 1 94.16 6.39 176.29 2 -83.54 127.97 175.73 3 -84.13 112.12 179.99 4 -94.25 115.78 177.10 PROFILE 0 0.0890 0.0013 0.1013 0.1212 0.0088 0.0271 0.0266 0.0310 0.1372 0.0479 0.0125 0.0708 0.0103 0.0626 0.1010 0.0522 0.0424 0.0445 0.0033 0.0092 1 0.1312 0.0023 0.0783 0.1865 0.0044 0.0303 0.0112 0.0130 0.1679 0.0156 0.0044 0.0410 0.0137 0.0727 0.0971 0.0763 0.0258 0.0156 0.0008 0.0120 2 0.0962 0.0075 0.0494 0.0401 0.0405 0.0207 0.0629 0.0243 0.0838 0.1282 0.0247 0.1018 0.0043 0.0549 0.0762 0.0596 0.0366 0.0184 0.0117 0.0582 3 0.0093 0.0005 0.0460 0.0132 0.0004 0.7648 0.0052 0.0017 0.0316 0.0011 0.0002 0.0819 0.0013 0.0126 0.0130 0.0121 0.0024 0.0019 0.0002 0.0006 4 0.0451 0.0106 0.0107 0.0114 0.0720 0.0165 0.0231 0.1820 0.0627 0.1523 0.0334 0.0323 0.0012 0.0153 0.0332 0.0154 0.0230 0.1801 0.0172 0.0625 5 0.0480 0.0010 0.0912 0.0803 0.0030 0.0310 0.0194 0.0273 0.1017 0.0284 0.0032 0.0548 0.1799 0.0259 0.0694 0.0906 0.0837 0.0420 0.0065 0.0128 6 0.0371 0.0227 0.0051 0.0079 0.0582 0.0059 0.0125 0.1575 0.0044 0.1408 0.0251 0.0084 0.0569 0.0032 0.0157 0.0159 0.0432 0.2832 0.0137 0.0825 7 0.0500 0.0092 0.0512 0.0714 0.0476 0.0372 0.0228 0.1206 0.0444 0.1004 0.0154 0.0218 0.0453 0.0281 0.0474 0.0421 0.0680 0.1171 0.0217 0.0383 8 0.0779 0.0114 0.0740 0.0581 0.0385 0.0353 0.0221 0.1007 0.0402 0.1115 0.0247 0.0442 0.0359 0.0261 0.0285 0.0668 0.0515 0.1207 0.0045 0.0274 CLUSTER 5059 5 9 2 FROM 5059.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 94.00 DMECUT 1.88 PSEUDOCOUNT 0.2000 LINEARFIT -4.60427 0.11036 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1tss A 78 ANGLES 0 64.54 52.98 -178.18 1 -114.67 135.01 179.46 2 -107.12 117.20 -173.06 3 -111.74 130.53 177.29 4 -103.25 144.33 177.11 PROFILE 0 0.0675 0.0084 0.0617 0.0740 0.0340 0.0797 0.0229 0.0386 0.0896 0.0557 0.0162 0.0569 0.0685 0.0399 0.0544 0.0757 0.0581 0.0515 0.0131 0.0335 1 0.0610 0.0122 0.0982 0.0778 0.0179 0.0890 0.0236 0.0299 0.0797 0.0400 0.0081 0.0811 0.0743 0.0419 0.0485 0.0717 0.0633 0.0495 0.0041 0.0282 2 0.0392 0.0087 0.0864 0.0557 0.0221 0.2412 0.0185 0.0402 0.0612 0.0469 0.0091 0.0868 0.0321 0.0269 0.0422 0.0527 0.0478 0.0522 0.0096 0.0208 3 0.0552 0.0111 0.0508 0.0668 0.0315 0.0398 0.0280 0.0759 0.0916 0.0801 0.0193 0.0351 0.0230 0.0515 0.0708 0.0506 0.0671 0.1094 0.0080 0.0345 4 0.0442 0.0148 0.0266 0.0594 0.0341 0.0194 0.0208 0.0874 0.0683 0.0813 0.0156 0.0290 0.0735 0.0343 0.0602 0.0539 0.0916 0.1238 0.0224 0.0395 5 0.0338 0.0167 0.0141 0.0191 0.0914 0.0198 0.0182 0.1514 0.0203 0.1556 0.0275 0.0119 0.0235 0.0134 0.0215 0.0202 0.0356 0.1969 0.0277 0.0814 6 0.0496 0.0139 0.0547 0.0604 0.0367 0.0256 0.0237 0.0800 0.0588 0.0843 0.0173 0.0358 0.0438 0.0363 0.0546 0.0666 0.0958 0.1066 0.0131 0.0423 7 0.0636 0.0181 0.0465 0.0295 0.0708 0.0549 0.0100 0.1087 0.0265 0.1293 0.0229 0.0237 0.0467 0.0181 0.0234 0.0523 0.0536 0.1386 0.0172 0.0456 8 0.0435 0.0124 0.0907 0.0709 0.0289 0.0871 0.0264 0.0412 0.0653 0.0518 0.0130 0.0580 0.0575 0.0357 0.0535 0.0793 0.0716 0.0569 0.0157 0.0404 CLUSTER 5081 5 9 2 FROM 5081.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 62.00 DMECUT 1.98 PSEUDOCOUNT 0.2000 LINEARFIT -9.92069 0.07306 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1bpl A 92 ANGLES 0 -63.40 -21.25 179.74 1 -104.97 11.59 178.99 2 68.96 24.14 178.05 3 -95.65 134.76 178.33 4 -87.37 155.27 179.68 PROFILE 0 0.2221 0.0633 0.0013 0.0056 0.0665 0.0180 0.0025 0.0715 0.0119 0.3287 0.0512 0.0035 0.0021 0.0068 0.0210 0.0253 0.0121 0.0513 0.0135 0.0216 1 0.1043 0.0064 0.0544 0.1231 0.0058 0.0208 0.0286 0.0342 0.1491 0.0659 0.0154 0.0446 0.0056 0.0637 0.1197 0.0487 0.0438 0.0486 0.0032 0.0141 2 0.1439 0.0027 0.0791 0.1788 0.0051 0.0335 0.0202 0.0123 0.1415 0.0305 0.0105 0.0399 0.0095 0.0745 0.0940 0.0690 0.0259 0.0147 0.0015 0.0129 3 0.1291 0.0168 0.0209 0.0403 0.0406 0.0129 0.0526 0.0344 0.0615 0.2054 0.0432 0.0542 0.0032 0.0465 0.0670 0.0448 0.0304 0.0326 0.0147 0.0488 4 0.0147 0.0013 0.0437 0.0199 0.0013 0.6979 0.0125 0.0013 0.0473 0.0026 0.0011 0.0805 0.0025 0.0232 0.0232 0.0182 0.0030 0.0032 0.0003 0.0023 5 0.0921 0.0232 0.0062 0.0070 0.1006 0.0332 0.0149 0.1928 0.0189 0.1619 0.0354 0.0065 0.0058 0.0056 0.0129 0.0116 0.0177 0.1781 0.0101 0.0658 6 0.0434 0.0060 0.1202 0.0989 0.0047 0.0320 0.0218 0.0198 0.1095 0.0208 0.0045 0.0608 0.1216 0.0424 0.0740 0.0969 0.0862 0.0261 0.0012 0.0091 7 0.0642 0.0321 0.0173 0.0332 0.0519 0.0472 0.0175 0.1069 0.0267 0.1122 0.0174 0.0147 0.0623 0.0171 0.0252 0.0334 0.0486 0.2002 0.0155 0.0563 8 0.0621 0.0185 0.0538 0.0825 0.0440 0.0422 0.0196 0.1187 0.0367 0.0952 0.0164 0.0281 0.0393 0.0205 0.0347 0.0456 0.0604 0.1327 0.0131 0.0359 CLUSTER 5097 5 9 2 FROM 5097.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 82.00 DMECUT 1.60 PSEUDOCOUNT 0.2000 LINEARFIT -3.44741 0.13173 0.44359 0.99995 COVARWEIGHT 0.00000 PARADIGM 1hmt _ 48 ANGLES 0 -102.87 122.18 171.74 1 -97.00 145.97 174.13 2 -124.30 129.61 179.75 3 -123.05 115.78 179.57 4 -108.46 134.18 172.88 PROFILE 0 0.0605 0.0133 0.0723 0.0635 0.0251 0.1308 0.0279 0.0394 0.0683 0.0421 0.0157 0.0611 0.0589 0.0365 0.0552 0.0727 0.0632 0.0566 0.0073 0.0293 1 0.0574 0.0167 0.0542 0.0456 0.0463 0.1060 0.0271 0.0667 0.0602 0.0754 0.0182 0.0439 0.0372 0.0336 0.0532 0.0529 0.0565 0.0923 0.0126 0.0440 2 0.0594 0.0181 0.0357 0.0533 0.0460 0.0512 0.0266 0.0758 0.0593 0.0790 0.0195 0.0352 0.0423 0.0335 0.0590 0.0595 0.0763 0.1085 0.0161 0.0457 3 0.0577 0.0289 0.0062 0.0123 0.0898 0.0212 0.0156 0.1448 0.0165 0.1502 0.0293 0.0080 0.0280 0.0105 0.0223 0.0256 0.0458 0.1890 0.0285 0.0697 4 0.0566 0.0204 0.0234 0.0465 0.0622 0.0284 0.0252 0.1017 0.0433 0.1042 0.0227 0.0233 0.0221 0.0290 0.0506 0.0513 0.0741 0.1367 0.0203 0.0577 5 0.0642 0.0382 0.0281 0.0201 0.0796 0.0348 0.0168 0.1191 0.0185 0.1319 0.0258 0.0195 0.0307 0.0135 0.0247 0.0424 0.0560 0.1576 0.0242 0.0542 6 0.0620 0.0221 0.0653 0.0535 0.0415 0.0479 0.0305 0.0625 0.0511 0.0741 0.0170 0.0418 0.0582 0.0299 0.0516 0.0721 0.0791 0.0879 0.0136 0.0383 7 0.0665 0.0217 0.0807 0.0542 0.0394 0.0937 0.0272 0.0491 0.0478 0.0645 0.0142 0.0577 0.0576 0.0261 0.0429 0.0768 0.0629 0.0709 0.0131 0.0333 8 0.0618 0.0181 0.0942 0.0669 0.0236 0.1231 0.0282 0.0296 0.0581 0.0435 0.0124 0.0661 0.0619 0.0323 0.0483 0.0837 0.0687 0.0462 0.0091 0.0241 CLUSTER 5107 5 9 2 FROM 5107.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 82.00 DMECUT 1.94 PSEUDOCOUNT 0.2000 LINEARFIT -3.28406 0.14391 0.45579 0.99961 COVARWEIGHT 0.00000 PARADIGM 1lpb B 71 ANGLES 0 -123.97 123.59 179.48 1 -99.77 146.68 178.44 2 -129.80 119.15 -177.90 3 -113.53 127.76 -177.93 4 -84.54 -175.67 178.24 PROFILE 0 0.0628 0.0145 0.0693 0.0617 0.0303 0.1215 0.0274 0.0441 0.0659 0.0502 0.0165 0.0566 0.0574 0.0373 0.0538 0.0690 0.0594 0.0616 0.0077 0.0330 1 0.0561 0.0156 0.0575 0.0543 0.0371 0.1142 0.0279 0.0574 0.0634 0.0612 0.0157 0.0488 0.0411 0.0354 0.0565 0.0617 0.0639 0.0822 0.0109 0.0390 2 0.0614 0.0223 0.0240 0.0353 0.0629 0.0477 0.0233 0.0988 0.0453 0.1045 0.0236 0.0244 0.0361 0.0260 0.0469 0.0457 0.0624 0.1340 0.0194 0.0562 3 0.0578 0.0240 0.0180 0.0357 0.0665 0.0266 0.0210 0.1102 0.0391 0.1141 0.0237 0.0186 0.0353 0.0238 0.0433 0.0449 0.0670 0.1508 0.0226 0.0570 4 0.0567 0.0282 0.0106 0.0233 0.0842 0.0246 0.0185 0.1322 0.0231 0.1389 0.0275 0.0118 0.0180 0.0162 0.0318 0.0342 0.0557 0.1727 0.0263 0.0656 5 0.0598 0.0317 0.0475 0.0380 0.0604 0.0367 0.0240 0.0917 0.0347 0.1007 0.0209 0.0318 0.0381 0.0230 0.0407 0.0586 0.0713 0.1243 0.0183 0.0478 6 0.0676 0.0262 0.0579 0.0457 0.0495 0.0427 0.0256 0.0749 0.0425 0.0895 0.0187 0.0368 0.0640 0.0248 0.0424 0.0647 0.0687 0.1025 0.0155 0.0398 7 0.0646 0.0201 0.0879 0.0629 0.0304 0.0961 0.0288 0.0403 0.0536 0.0546 0.0132 0.0616 0.0564 0.0293 0.0479 0.0816 0.0692 0.0613 0.0104 0.0299 8 0.0651 0.0184 0.0994 0.0693 0.0241 0.1277 0.0288 0.0260 0.0562 0.0410 0.0108 0.0680 0.0609 0.0331 0.0454 0.0845 0.0653 0.0436 0.0078 0.0247 CLUSTER 5108 5 9 2 FROM 5108.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 113.00 DMECUT 2.30 PSEUDOCOUNT 0.2000 LINEARFIT -3.00708 0.13651 0.49992 1.00000 COVARWEIGHT 0.00000 PARADIGM 1ceo _ 86 ANGLES 0 -101.93 107.57 -179.68 1 -80.92 117.26 -174.89 2 -120.49 121.93 178.35 3 -81.75 112.31 -178.72 4 -82.09 -64.58 178.21 PROFILE 0 0.0622 0.0153 0.0675 0.0607 0.0290 0.1198 0.0272 0.0458 0.0648 0.0505 0.0168 0.0571 0.0580 0.0357 0.0537 0.0710 0.0612 0.0638 0.0087 0.0310 1 0.0599 0.0195 0.0525 0.0457 0.0472 0.0978 0.0262 0.0682 0.0561 0.0798 0.0187 0.0428 0.0403 0.0323 0.0498 0.0561 0.0574 0.0924 0.0133 0.0438 2 0.0577 0.0179 0.0395 0.0507 0.0455 0.0807 0.0268 0.0704 0.0559 0.0765 0.0182 0.0406 0.0393 0.0324 0.0558 0.0596 0.0706 0.1004 0.0165 0.0450 3 0.0608 0.0324 0.0064 0.0124 0.0879 0.0287 0.0162 0.1366 0.0164 0.1438 0.0287 0.0090 0.0288 0.0112 0.0208 0.0303 0.0504 0.1781 0.0309 0.0700 4 0.0571 0.0229 0.0309 0.0487 0.0582 0.0343 0.0254 0.0921 0.0454 0.0965 0.0212 0.0267 0.0317 0.0304 0.0509 0.0541 0.0740 0.1245 0.0205 0.0544 5 0.0626 0.0367 0.0346 0.0235 0.0737 0.0391 0.0198 0.1085 0.0213 0.1230 0.0242 0.0242 0.0390 0.0155 0.0269 0.0490 0.0595 0.1440 0.0227 0.0522 6 0.0636 0.0230 0.0659 0.0536 0.0389 0.0499 0.0294 0.0592 0.0505 0.0699 0.0163 0.0442 0.0643 0.0305 0.0508 0.0767 0.0793 0.0836 0.0131 0.0375 7 0.0671 0.0204 0.0814 0.0575 0.0366 0.0961 0.0279 0.0463 0.0488 0.0608 0.0135 0.0582 0.0601 0.0274 0.0436 0.0789 0.0631 0.0679 0.0125 0.0320 8 0.0632 0.0193 0.0906 0.0674 0.0257 0.1189 0.0281 0.0314 0.0554 0.0462 0.0125 0.0642 0.0609 0.0323 0.0473 0.0839 0.0681 0.0478 0.0103 0.0262 CLUSTER 5116 5 9 2 FROM 5116.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 126.00 DMECUT 2.00 PSEUDOCOUNT 0.2000 LINEARFIT -2.56562 0.17037 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 2dri _ 153 ANGLES 0 54.24 39.19 179.95 1 -65.45 148.78 173.62 2 -102.75 104.35 -177.79 3 -83.46 108.50 -179.46 4 -71.09 -34.85 -179.27 PROFILE 0 0.0632 0.0143 0.0728 0.0670 0.0263 0.1192 0.0270 0.0372 0.0699 0.0464 0.0154 0.0613 0.0623 0.0389 0.0560 0.0743 0.0613 0.0524 0.0072 0.0278 1 0.0638 0.0186 0.0598 0.0538 0.0399 0.1055 0.0256 0.0570 0.0595 0.0686 0.0167 0.0498 0.0516 0.0340 0.0501 0.0614 0.0567 0.0792 0.0108 0.0372 2 0.0557 0.0159 0.0547 0.0571 0.0365 0.0869 0.0276 0.0617 0.0641 0.0687 0.0161 0.0492 0.0428 0.0366 0.0578 0.0603 0.0683 0.0872 0.0146 0.0383 3 0.0610 0.0276 0.0191 0.0281 0.0724 0.0388 0.0222 0.1085 0.0371 0.1170 0.0253 0.0204 0.0349 0.0225 0.0385 0.0420 0.0569 0.1429 0.0256 0.0593 4 0.0545 0.0236 0.0319 0.0456 0.0561 0.0316 0.0239 0.0932 0.0473 0.0957 0.0207 0.0275 0.0470 0.0295 0.0492 0.0542 0.0732 0.1261 0.0200 0.0491 5 0.0604 0.0342 0.0274 0.0241 0.0750 0.0383 0.0203 0.1094 0.0227 0.1243 0.0249 0.0217 0.0387 0.0170 0.0288 0.0476 0.0610 0.1429 0.0237 0.0577 6 0.0615 0.0247 0.0582 0.0491 0.0467 0.0454 0.0262 0.0716 0.0447 0.0833 0.0187 0.0418 0.0576 0.0283 0.0462 0.0700 0.0745 0.0964 0.0150 0.0401 7 0.0666 0.0230 0.0723 0.0530 0.0424 0.0896 0.0264 0.0554 0.0446 0.0701 0.0157 0.0515 0.0573 0.0268 0.0413 0.0730 0.0625 0.0787 0.0141 0.0358 8 0.0635 0.0212 0.0838 0.0653 0.0300 0.1060 0.0281 0.0383 0.0535 0.0534 0.0136 0.0594 0.0612 0.0316 0.0460 0.0800 0.0667 0.0573 0.0119 0.0292 CLUSTER 5123 5 9 2 FROM 5123.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 79.00 DMECUT 2.52 PSEUDOCOUNT 0.2000 LINEARFIT -6.85351 0.05452 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1bbp A 18 ANGLES 0 -61.86 127.76 177.10 1 -98.83 98.42 -175.05 2 -63.12 -23.89 175.87 3 -57.72 -41.21 -170.24 4 -79.65 -8.33 -177.23 PROFILE 0 0.0648 0.0111 0.0442 0.0681 0.0438 0.0750 0.0229 0.0493 0.0771 0.1013 0.0371 0.0448 0.0536 0.0378 0.0522 0.0571 0.0438 0.0707 0.0116 0.0337 1 0.0564 0.0065 0.0643 0.0926 0.0158 0.1429 0.0184 0.0315 0.0924 0.0454 0.0154 0.0655 0.0488 0.0431 0.0461 0.0673 0.0613 0.0556 0.0111 0.0199 2 0.0248 0.0042 0.0022 0.0054 0.1209 0.0081 0.0053 0.2268 0.0153 0.1975 0.0554 0.0028 0.0067 0.0052 0.0109 0.0063 0.0125 0.1754 0.0286 0.0857 3 0.0210 0.0033 0.3244 0.0406 0.0009 0.0166 0.0078 0.0021 0.0366 0.0051 0.0006 0.1326 0.1141 0.0098 0.0168 0.1438 0.1151 0.0043 0.0004 0.0040 4 0.0593 0.0085 0.0240 0.0581 0.0688 0.0099 0.0067 0.0720 0.0556 0.1610 0.0283 0.0091 0.1302 0.0203 0.0543 0.0303 0.0394 0.0829 0.0294 0.0518 5 0.0822 0.0013 0.1510 0.2184 0.0040 0.0343 0.0133 0.0044 0.1027 0.0126 0.0019 0.0622 0.0112 0.0571 0.0378 0.1261 0.0573 0.0135 0.0030 0.0057 6 0.0818 0.0031 0.1363 0.1670 0.0059 0.0223 0.0239 0.0128 0.0893 0.0388 0.0078 0.0695 0.0073 0.0862 0.0472 0.0740 0.0857 0.0241 0.0050 0.0121 7 0.0616 0.0064 0.0069 0.0073 0.1133 0.0447 0.0039 0.1652 0.0187 0.2455 0.0401 0.0082 0.0111 0.0113 0.0082 0.0072 0.0212 0.1360 0.0449 0.0384 8 0.0620 0.0048 0.0484 0.1038 0.0299 0.0253 0.0200 0.0546 0.1196 0.0853 0.0281 0.0457 0.0278 0.0529 0.0835 0.0453 0.0532 0.0607 0.0201 0.0290 CLUSTER 5252 5 9 2 FROM 5252.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 40.00 DMECUT 1.20 PSEUDOCOUNT 0.2000 LINEARFIT -4.05586 0.13739 0.42152 1.00562 COVARWEIGHT 0.00000 PARADIGM 1mla _ 97 ANGLES 0 -64.07 -41.04 176.26 1 -61.98 -45.60 -179.65 2 -64.17 -33.73 174.20 3 -66.85 -50.57 -178.11 4 -61.80 -31.64 175.84 PROFILE 0 0.0941 0.0106 0.0708 0.1056 0.0245 0.0454 0.0192 0.0493 0.0745 0.0872 0.0235 0.0423 0.0364 0.0546 0.0622 0.0634 0.0537 0.0530 0.0101 0.0198 1 0.1050 0.0123 0.0697 0.0984 0.0275 0.0421 0.0180 0.0567 0.0648 0.0991 0.0235 0.0416 0.0246 0.0517 0.0563 0.0625 0.0578 0.0588 0.0094 0.0204 2 0.1074 0.0140 0.0375 0.0762 0.0462 0.0296 0.0165 0.0862 0.0569 0.1460 0.0312 0.0234 0.0184 0.0456 0.0536 0.0391 0.0439 0.0839 0.0152 0.0294 3 0.1126 0.0131 0.0524 0.0961 0.0296 0.0313 0.0178 0.0654 0.0765 0.1208 0.0274 0.0335 0.0106 0.0563 0.0671 0.0483 0.0413 0.0651 0.0120 0.0226 4 0.1096 0.0110 0.0552 0.1062 0.0290 0.0281 0.0195 0.0576 0.0842 0.1097 0.0255 0.0359 0.0091 0.0621 0.0737 0.0485 0.0435 0.0557 0.0113 0.0246 5 0.1288 0.0154 0.0320 0.0677 0.0428 0.0282 0.0174 0.0798 0.0647 0.1558 0.0321 0.0268 0.0056 0.0463 0.0586 0.0437 0.0385 0.0738 0.0130 0.0292 6 0.1110 0.0176 0.0298 0.0667 0.0421 0.0245 0.0179 0.0834 0.0674 0.1637 0.0348 0.0300 0.0052 0.0463 0.0588 0.0437 0.0358 0.0743 0.0141 0.0328 7 0.1080 0.0120 0.0486 0.0932 0.0281 0.0548 0.0240 0.0464 0.0924 0.1012 0.0229 0.0446 0.0083 0.0591 0.0782 0.0562 0.0390 0.0472 0.0099 0.0260 8 0.1017 0.0117 0.0452 0.0809 0.0369 0.0486 0.0238 0.0566 0.0805 0.1192 0.0266 0.0436 0.0127 0.0527 0.0655 0.0550 0.0419 0.0542 0.0134 0.0292 CLUSTER 6037 6 10 2 FROM 6037.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 97.00 DMECUT 1.86 PSEUDOCOUNT 0.2000 LINEARFIT -3.87764 0.12556 0.44486 0.99891 COVARWEIGHT 0.00000 PARADIGM 1mat _ 93 ANGLES 0 -125.76 97.90 -179.33 1 -100.15 148.84 173.82 2 -111.95 137.47 173.62 3 -120.06 118.03 176.93 4 -101.83 122.71 -179.01 5 -113.40 151.22 177.91 PROFILE 0 0.0643 0.0114 0.0734 0.0663 0.0240 0.1328 0.0262 0.0362 0.0718 0.0432 0.0163 0.0628 0.0642 0.0358 0.0519 0.0746 0.0598 0.0501 0.0066 0.0284 1 0.0549 0.0124 0.0718 0.0615 0.0281 0.1248 0.0300 0.0421 0.0733 0.0485 0.0139 0.0599 0.0493 0.0396 0.0608 0.0651 0.0613 0.0614 0.0079 0.0334 2 0.0570 0.0172 0.0411 0.0473 0.0434 0.0767 0.0273 0.0744 0.0591 0.0765 0.0187 0.0414 0.0434 0.0327 0.0566 0.0569 0.0675 0.1045 0.0152 0.0429 3 0.0575 0.0212 0.0159 0.0266 0.0703 0.0285 0.0183 0.1218 0.0352 0.1248 0.0261 0.0165 0.0382 0.0211 0.0382 0.0367 0.0611 0.1632 0.0208 0.0580 4 0.0583 0.0228 0.0162 0.0339 0.0698 0.0291 0.0202 0.1177 0.0343 0.1233 0.0247 0.0178 0.0237 0.0211 0.0390 0.0418 0.0658 0.1578 0.0233 0.0595 5 0.0575 0.0260 0.0113 0.0216 0.0853 0.0280 0.0153 0.1373 0.0219 0.1448 0.0282 0.0118 0.0191 0.0158 0.0303 0.0319 0.0525 0.1773 0.0220 0.0621 6 0.0631 0.0261 0.0569 0.0407 0.0521 0.0457 0.0249 0.0807 0.0380 0.0886 0.0192 0.0362 0.0451 0.0242 0.0431 0.0657 0.0752 0.1140 0.0174 0.0431 7 0.0696 0.0267 0.0575 0.0449 0.0461 0.0547 0.0260 0.0691 0.0431 0.0846 0.0178 0.0387 0.0693 0.0239 0.0416 0.0689 0.0691 0.0961 0.0141 0.0384 8 0.0614 0.0165 0.0984 0.0657 0.0254 0.1062 0.0312 0.0289 0.0593 0.0411 0.0105 0.0696 0.0606 0.0311 0.0509 0.0877 0.0702 0.0467 0.0106 0.0281 9 0.0658 0.0142 0.0961 0.0654 0.0255 0.1349 0.0281 0.0277 0.0541 0.0417 0.0114 0.0672 0.0599 0.0328 0.0431 0.0867 0.0658 0.0438 0.0093 0.0266 CLUSTER 6077 6 10 2 FROM 6077.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 94.00 DMECUT 2.32 PSEUDOCOUNT 0.2000 LINEARFIT -4.66212 0.09648 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1oac A 471 ANGLES 0 -118.95 126.20 175.90 1 -105.67 112.95 -172.89 2 -111.09 120.14 -177.41 3 -99.87 127.50 178.76 4 -100.56 148.87 177.73 5 -60.78 -33.47 179.37 PROFILE 0 0.0541 0.0128 0.0713 0.0685 0.0254 0.1162 0.0308 0.0409 0.0732 0.0442 0.0154 0.0620 0.0578 0.0387 0.0563 0.0741 0.0672 0.0555 0.0060 0.0298 1 0.0580 0.0192 0.0434 0.0412 0.0616 0.1064 0.0193 0.0763 0.0469 0.0895 0.0211 0.0328 0.0464 0.0276 0.0394 0.0470 0.0529 0.1000 0.0151 0.0558 2 0.0535 0.0092 0.0549 0.0791 0.0262 0.0518 0.0366 0.0489 0.0805 0.0522 0.0138 0.0500 0.0419 0.0444 0.0693 0.0751 0.0912 0.0778 0.0069 0.0367 3 0.0485 0.0273 0.0067 0.0150 0.1004 0.0215 0.0081 0.1598 0.0167 0.1705 0.0295 0.0078 0.0229 0.0108 0.0155 0.0203 0.0287 0.2014 0.0299 0.0587 4 0.0499 0.0126 0.0356 0.0707 0.0443 0.0268 0.0353 0.0696 0.0623 0.0813 0.0173 0.0328 0.0245 0.0432 0.0683 0.0648 0.0918 0.1035 0.0100 0.0555 5 0.0440 0.0291 0.0102 0.0216 0.1019 0.0234 0.0091 0.1482 0.0188 0.1650 0.0269 0.0089 0.0226 0.0120 0.0189 0.0202 0.0355 0.1838 0.0376 0.0624 6 0.0467 0.0148 0.0694 0.0509 0.0481 0.0364 0.0321 0.0627 0.0587 0.0733 0.0126 0.0369 0.0569 0.0321 0.0593 0.0690 0.0813 0.0869 0.0217 0.0501 7 0.0748 0.0189 0.0783 0.0664 0.0312 0.0421 0.0299 0.0429 0.0657 0.0650 0.0104 0.0447 0.1007 0.0336 0.0523 0.0716 0.0617 0.0705 0.0098 0.0294 8 0.0609 0.0128 0.1031 0.0751 0.0167 0.1113 0.0202 0.0360 0.0669 0.0427 0.0098 0.0755 0.0622 0.0344 0.0459 0.0782 0.0702 0.0499 0.0077 0.0206 9 0.0614 0.0093 0.1081 0.0770 0.0176 0.1405 0.0287 0.0210 0.0613 0.0389 0.0077 0.0739 0.0534 0.0361 0.0457 0.0914 0.0584 0.0377 0.0069 0.0250 CLUSTER 6111 6 10 2 FROM 6111.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -9.98561 0.06529 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1clc _ 83 ANGLES 0 -62.69 -21.17 178.99 1 -79.44 -2.38 179.10 2 104.35 -6.67 -178.71 3 -70.96 120.68 177.22 4 -78.10 114.59 -177.48 5 -99.39 -18.79 -177.72 PROFILE 0 0.0543 0.0113 0.0259 0.0217 0.0849 0.0051 0.0168 0.0952 0.0486 0.1586 0.0386 0.0279 0.0108 0.0279 0.0662 0.0223 0.0831 0.1401 0.0140 0.0465 1 0.0339 0.0148 0.2520 0.0447 0.0238 0.0266 0.0178 0.0079 0.0737 0.0700 0.0101 0.1405 0.0087 0.0364 0.0432 0.0673 0.0741 0.0261 0.0041 0.0243 2 0.1222 0.0000 0.0754 0.1334 0.0056 0.0540 0.0096 0.0078 0.1254 0.0091 0.0114 0.0518 0.1187 0.0374 0.0544 0.1146 0.0475 0.0094 0.0053 0.0070 3 0.0514 0.0028 0.2979 0.0711 0.0061 0.0179 0.0218 0.0038 0.0643 0.0369 0.0022 0.1569 0.0019 0.0496 0.0428 0.0736 0.0745 0.0036 0.0008 0.0200 4 0.0093 0.0048 0.0196 0.0062 0.0010 0.8703 0.0016 0.0022 0.0101 0.0016 0.0003 0.0492 0.0004 0.0036 0.0090 0.0058 0.0021 0.0013 0.0000 0.0015 5 0.0328 0.0023 0.0382 0.0932 0.0176 0.0188 0.0324 0.0465 0.1428 0.0408 0.0087 0.0903 0.0015 0.0612 0.1116 0.0645 0.0957 0.0742 0.0000 0.0267 6 0.0372 0.0068 0.0144 0.0457 0.0265 0.0031 0.0033 0.1220 0.0537 0.1543 0.0190 0.0135 0.1440 0.0209 0.0519 0.0296 0.0641 0.1413 0.0338 0.0151 7 0.0323 0.0151 0.0185 0.0203 0.0707 0.0079 0.0235 0.1131 0.0385 0.1552 0.0193 0.0075 0.0120 0.0358 0.0356 0.0213 0.0500 0.2175 0.0175 0.0883 8 0.0563 0.0306 0.0435 0.0423 0.0528 0.0543 0.0100 0.0897 0.0394 0.0698 0.0075 0.0278 0.0449 0.0351 0.0512 0.0528 0.0825 0.1093 0.0330 0.0670 9 0.0796 0.0065 0.0395 0.0451 0.0440 0.0382 0.0342 0.1113 0.0364 0.1090 0.0182 0.0433 0.0296 0.0231 0.0320 0.0637 0.0541 0.1229 0.0154 0.0537 CLUSTER 6139 6 10 2 FROM 6139.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 111.00 DMECUT 2.02 PSEUDOCOUNT 0.2000 LINEARFIT -3.90163 0.11289 0.49992 1.00000 COVARWEIGHT 0.00000 PARADIGM 1ice A 280 ANGLES 0 -103.92 129.32 -174.37 1 -124.80 132.29 -177.10 2 -135.49 113.91 165.29 3 -96.63 111.00 179.79 4 -167.84 154.83 179.36 5 -74.84 163.10 175.42 PROFILE 0 0.0645 0.0121 0.0724 0.0619 0.0259 0.1297 0.0267 0.0407 0.0680 0.0466 0.0173 0.0604 0.0618 0.0361 0.0534 0.0714 0.0586 0.0559 0.0060 0.0306 1 0.0559 0.0135 0.0679 0.0582 0.0282 0.1245 0.0307 0.0442 0.0729 0.0479 0.0133 0.0572 0.0470 0.0382 0.0631 0.0655 0.0646 0.0666 0.0077 0.0328 2 0.0582 0.0177 0.0314 0.0383 0.0534 0.0622 0.0231 0.0934 0.0497 0.0947 0.0230 0.0303 0.0421 0.0268 0.0480 0.0510 0.0647 0.1276 0.0167 0.0475 3 0.0582 0.0199 0.0148 0.0274 0.0701 0.0327 0.0180 0.1202 0.0331 0.1247 0.0258 0.0165 0.0390 0.0203 0.0376 0.0377 0.0627 0.1606 0.0223 0.0583 4 0.0602 0.0246 0.0149 0.0279 0.0736 0.0325 0.0187 0.1251 0.0272 0.1319 0.0261 0.0160 0.0186 0.0181 0.0337 0.0402 0.0608 0.1668 0.0231 0.0599 5 0.0601 0.0253 0.0125 0.0246 0.0823 0.0306 0.0164 0.1332 0.0244 0.1370 0.0283 0.0133 0.0201 0.0171 0.0321 0.0373 0.0578 0.1675 0.0216 0.0588 6 0.0668 0.0295 0.0624 0.0405 0.0502 0.0666 0.0285 0.0688 0.0362 0.0772 0.0160 0.0400 0.0427 0.0239 0.0420 0.0705 0.0751 0.1022 0.0173 0.0438 7 0.0696 0.0255 0.0640 0.0491 0.0427 0.0519 0.0283 0.0626 0.0455 0.0783 0.0170 0.0427 0.0723 0.0263 0.0432 0.0730 0.0717 0.0877 0.0124 0.0363 8 0.0629 0.0164 0.1012 0.0655 0.0243 0.1138 0.0317 0.0272 0.0579 0.0383 0.0106 0.0711 0.0612 0.0304 0.0478 0.0893 0.0696 0.0439 0.0091 0.0278 9 0.0658 0.0144 0.0969 0.0660 0.0234 0.1412 0.0289 0.0262 0.0526 0.0405 0.0115 0.0685 0.0583 0.0333 0.0434 0.0862 0.0669 0.0410 0.0088 0.0261 CLUSTER 6288 6 10 2 FROM 6288.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 98.00 DMECUT 1.86 PSEUDOCOUNT 0.2000 LINEARFIT -4.12645 0.13535 0.45287 0.99873 COVARWEIGHT 0.00000 PARADIGM 1ice A 277 ANGLES 0 -63.68 130.04 173.96 1 -113.17 107.18 -179.55 2 -100.44 117.23 -179.82 3 -103.92 129.32 -174.37 4 -124.80 132.29 -177.10 5 -135.49 113.91 165.29 PROFILE 0 0.0684 0.0119 0.0708 0.0680 0.0246 0.1178 0.0244 0.0353 0.0729 0.0473 0.0183 0.0615 0.0665 0.0382 0.0497 0.0778 0.0607 0.0502 0.0068 0.0288 1 0.0536 0.0111 0.0747 0.0665 0.0249 0.1486 0.0281 0.0330 0.0807 0.0394 0.0110 0.0650 0.0467 0.0405 0.0625 0.0691 0.0595 0.0500 0.0075 0.0277 2 0.0608 0.0187 0.0395 0.0479 0.0369 0.0650 0.0256 0.0786 0.0677 0.0805 0.0205 0.0364 0.0473 0.0363 0.0599 0.0573 0.0665 0.1079 0.0110 0.0356 3 0.0581 0.0184 0.0220 0.0352 0.0527 0.0331 0.0225 0.1001 0.0528 0.1055 0.0225 0.0252 0.0589 0.0252 0.0538 0.0468 0.0695 0.1365 0.0159 0.0453 4 0.0551 0.0241 0.0158 0.0292 0.0732 0.0300 0.0163 0.1268 0.0306 0.1356 0.0261 0.0168 0.0270 0.0193 0.0334 0.0355 0.0547 0.1685 0.0213 0.0607 5 0.0587 0.0191 0.0186 0.0321 0.0717 0.0330 0.0159 0.1254 0.0337 0.1357 0.0284 0.0194 0.0251 0.0223 0.0378 0.0368 0.0585 0.1579 0.0173 0.0524 6 0.0692 0.0315 0.0417 0.0321 0.0596 0.0504 0.0173 0.0969 0.0331 0.1067 0.0222 0.0290 0.0428 0.0199 0.0375 0.0553 0.0666 0.1297 0.0174 0.0412 7 0.0678 0.0272 0.0531 0.0377 0.0503 0.0588 0.0259 0.0754 0.0403 0.0920 0.0197 0.0339 0.0590 0.0216 0.0426 0.0677 0.0733 0.1002 0.0141 0.0396 8 0.0654 0.0159 0.0949 0.0674 0.0259 0.1132 0.0255 0.0353 0.0514 0.0487 0.0108 0.0649 0.0604 0.0309 0.0439 0.0868 0.0693 0.0566 0.0088 0.0240 9 0.0651 0.0166 0.0872 0.0605 0.0307 0.1281 0.0287 0.0318 0.0549 0.0485 0.0138 0.0682 0.0585 0.0323 0.0465 0.0814 0.0594 0.0473 0.0096 0.0308 CLUSTER 6355 6 10 2 FROM 6355.2.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 100.00 DMECUT 2.00 PSEUDOCOUNT 0.2000 LINEARFIT -4.14493 0.11128 0.42563 0.99994 COVARWEIGHT 0.00000 PARADIGM 1dpe _ 63 ANGLES 0 -98.22 128.98 175.87 1 -112.73 124.77 176.66 2 -112.84 122.63 174.71 3 -100.50 111.26 -174.06 4 -72.78 148.24 177.89 5 -73.32 132.81 178.54 PROFILE 0 0.0654 0.0133 0.0724 0.0648 0.0290 0.1194 0.0272 0.0381 0.0700 0.0510 0.0165 0.0591 0.0614 0.0384 0.0520 0.0698 0.0571 0.0547 0.0084 0.0320 1 0.0525 0.0118 0.0693 0.0652 0.0234 0.1415 0.0315 0.0340 0.0761 0.0385 0.0123 0.0629 0.0477 0.0388 0.0648 0.0698 0.0677 0.0528 0.0084 0.0310 2 0.0610 0.0197 0.0277 0.0285 0.0687 0.0610 0.0236 0.1046 0.0426 0.1108 0.0250 0.0230 0.0336 0.0232 0.0400 0.0394 0.0511 0.1371 0.0186 0.0609 3 0.0550 0.0179 0.0290 0.0536 0.0466 0.0320 0.0243 0.0834 0.0571 0.0865 0.0197 0.0281 0.0469 0.0338 0.0612 0.0579 0.0838 0.1194 0.0167 0.0471 4 0.0548 0.0291 0.0033 0.0080 0.1020 0.0218 0.0094 0.1635 0.0086 0.1721 0.0313 0.0041 0.0119 0.0064 0.0111 0.0168 0.0342 0.2134 0.0255 0.0728 5 0.0574 0.0192 0.0272 0.0511 0.0577 0.0312 0.0263 0.0952 0.0482 0.0965 0.0228 0.0253 0.0222 0.0319 0.0548 0.0548 0.0806 0.1259 0.0187 0.0531 6 0.0666 0.0385 0.0371 0.0231 0.0751 0.0376 0.0190 0.1081 0.0227 0.1227 0.0230 0.0253 0.0361 0.0147 0.0269 0.0474 0.0568 0.1481 0.0222 0.0491 7 0.0615 0.0207 0.0714 0.0580 0.0346 0.0443 0.0314 0.0541 0.0585 0.0664 0.0154 0.0463 0.0661 0.0321 0.0549 0.0775 0.0820 0.0770 0.0114 0.0364 8 0.0655 0.0186 0.0947 0.0608 0.0322 0.1069 0.0286 0.0371 0.0528 0.0506 0.0118 0.0671 0.0593 0.0276 0.0444 0.0820 0.0632 0.0577 0.0106 0.0284 9 0.0622 0.0155 0.0968 0.0717 0.0198 0.1359 0.0282 0.0259 0.0591 0.0374 0.0107 0.0684 0.0622 0.0343 0.0476 0.0836 0.0683 0.0416 0.0092 0.0215 CLUSTER 6513 6 10 2 FROM 6513.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 40.00 DMECUT 1.20 PSEUDOCOUNT 0.2000 LINEARFIT -4.43995 0.10026 0.41337 1.00515 COVARWEIGHT 0.00000 PARADIGM 1fnc _ 216 ANGLES 0 -66.97 -34.15 -179.87 1 -64.88 -36.69 175.16 2 -66.27 -40.20 177.08 3 -64.58 -38.81 -176.81 4 -64.58 -43.02 173.32 5 -61.19 -41.69 -178.90 PROFILE 0 0.0934 0.0071 0.0817 0.1274 0.0179 0.0442 0.0215 0.0365 0.0851 0.0654 0.0185 0.0468 0.0400 0.0618 0.0692 0.0657 0.0517 0.0419 0.0071 0.0172 1 0.1032 0.0105 0.0758 0.1085 0.0309 0.0367 0.0208 0.0503 0.0663 0.0905 0.0203 0.0432 0.0236 0.0534 0.0577 0.0621 0.0587 0.0527 0.0110 0.0239 2 0.1079 0.0160 0.0278 0.0652 0.0535 0.0244 0.0156 0.0962 0.0510 0.1663 0.0344 0.0180 0.0146 0.0409 0.0489 0.0324 0.0403 0.0923 0.0174 0.0369 3 0.1029 0.0099 0.0567 0.1076 0.0290 0.0286 0.0185 0.0643 0.0820 0.1131 0.0249 0.0351 0.0099 0.0603 0.0742 0.0455 0.0395 0.0636 0.0090 0.0254 4 0.1133 0.0064 0.0731 0.1323 0.0185 0.0292 0.0239 0.0341 0.0999 0.0736 0.0185 0.0437 0.0105 0.0737 0.0878 0.0523 0.0436 0.0351 0.0094 0.0210 5 0.1207 0.0152 0.0259 0.0627 0.0562 0.0190 0.0175 0.0925 0.0555 0.1755 0.0357 0.0211 0.0039 0.0420 0.0531 0.0329 0.0350 0.0790 0.0185 0.0381 6 0.1071 0.0175 0.0193 0.0559 0.0523 0.0181 0.0150 0.1010 0.0610 0.1936 0.0396 0.0205 0.0028 0.0403 0.0567 0.0325 0.0308 0.0853 0.0146 0.0359 7 0.1075 0.0093 0.0573 0.1122 0.0197 0.0290 0.0216 0.0418 0.1072 0.0931 0.0221 0.0465 0.0068 0.0685 0.0914 0.0571 0.0407 0.0424 0.0063 0.0194 8 0.1115 0.0085 0.0518 0.1014 0.0290 0.0422 0.0270 0.0424 0.0935 0.0973 0.0225 0.0465 0.0067 0.0620 0.0778 0.0573 0.0425 0.0415 0.0112 0.0275 9 0.1001 0.0174 0.0272 0.0568 0.0518 0.0537 0.0252 0.0784 0.0588 0.1626 0.0330 0.0329 0.0104 0.0402 0.0496 0.0423 0.0355 0.0691 0.0138 0.0411 CLUSTER 6923 6 10 2 FROM 6923.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 2.50 PSEUDOCOUNT 0.2000 LINEARFIT -16.65484 0.09510 0.42931 0.99999 COVARWEIGHT 0.00000 PARADIGM 1eft _ 247 ANGLES 0 -105.40 135.89 175.29 1 -97.16 138.78 176.03 2 -41.13 124.63 176.33 3 98.32 -10.92 175.71 4 -65.67 141.18 172.26 5 -101.49 149.11 178.03 PROFILE 0 0.0860 0.0111 0.0323 0.0280 0.0855 0.0808 0.0204 0.0867 0.0476 0.1363 0.0349 0.0130 0.0345 0.0193 0.0349 0.0493 0.0544 0.1042 0.0048 0.0358 1 0.0419 0.0028 0.0470 0.0705 0.0296 0.0743 0.0271 0.0365 0.0737 0.0681 0.0187 0.0508 0.0694 0.0560 0.0671 0.0684 0.0981 0.0764 0.0013 0.0225 2 0.0467 0.0226 0.0006 0.0101 0.0630 0.0086 0.0009 0.1768 0.0125 0.3287 0.0478 0.0001 0.0161 0.0052 0.0019 0.0011 0.0052 0.2235 0.0019 0.0269 3 0.0512 0.0046 0.0293 0.1110 0.0136 0.0242 0.0328 0.0035 0.1857 0.0210 0.0041 0.0478 0.1384 0.0736 0.1338 0.0597 0.0330 0.0206 0.0016 0.0105 4 0.1096 0.0048 0.0422 0.1184 0.0031 0.0099 0.0103 0.0525 0.0948 0.0200 0.0063 0.0172 0.2774 0.0334 0.0364 0.0278 0.0308 0.0952 0.0002 0.0095 5 0.0079 0.0003 0.0418 0.0094 0.0050 0.8135 0.0052 0.0004 0.0141 0.0035 0.0034 0.0653 0.0015 0.0038 0.0093 0.0065 0.0043 0.0000 0.0004 0.0043 6 0.0393 0.0039 0.3939 0.1474 0.0096 0.0353 0.0055 0.0096 0.0146 0.0032 0.0321 0.0129 0.0001 0.1230 0.0143 0.0463 0.0756 0.0299 0.0005 0.0030 7 0.0399 0.0081 0.0233 0.0759 0.0203 0.0055 0.0105 0.1125 0.0800 0.0612 0.0199 0.0127 0.0320 0.0599 0.0862 0.0641 0.1355 0.1218 0.0060 0.0247 8 0.0428 0.0252 0.0003 0.0005 0.0577 0.0111 0.0082 0.1973 0.0033 0.2188 0.0129 0.0042 0.0097 0.0027 0.0188 0.0120 0.0297 0.3150 0.0029 0.0268 9 0.0567 0.0088 0.0362 0.1216 0.0383 0.0221 0.0238 0.0659 0.0439 0.1085 0.0311 0.0207 0.0227 0.0221 0.0428 0.0585 0.1366 0.0900 0.0094 0.0403 CLUSTER 7015 7 11 2 FROM 7015.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 76.00 DMECUT 2.16 PSEUDOCOUNT 0.2000 LINEARFIT -7.15134 0.04556 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1l17 _ 58 ANGLES 0 -134.13 164.70 177.95 1 -88.82 166.22 176.31 2 -53.75 -48.59 177.13 3 -51.26 -47.76 177.86 4 -61.53 -42.16 178.16 5 -63.92 -43.32 178.31 6 -67.56 -34.05 176.69 PROFILE 0 0.0697 0.0062 0.0518 0.0696 0.0310 0.0951 0.0244 0.0401 0.0909 0.0697 0.0228 0.0380 0.0567 0.0410 0.0823 0.0676 0.0486 0.0574 0.0124 0.0246 1 0.0532 0.0038 0.0590 0.0768 0.0316 0.1304 0.0303 0.0226 0.0916 0.0511 0.0120 0.0578 0.0548 0.0448 0.0625 0.0696 0.0620 0.0434 0.0088 0.0341 2 0.0378 0.0145 0.0037 0.0075 0.0783 0.0148 0.0066 0.1552 0.0156 0.3014 0.0771 0.0042 0.0433 0.0069 0.0145 0.0127 0.0199 0.1232 0.0268 0.0358 3 0.0191 0.0016 0.1217 0.0334 0.0013 0.0230 0.0056 0.0024 0.0358 0.0083 0.0024 0.0771 0.0971 0.0102 0.0132 0.2682 0.2743 0.0033 0.0004 0.0017 4 0.0902 0.0045 0.0878 0.1438 0.0272 0.0185 0.0108 0.0349 0.0956 0.0823 0.0128 0.0255 0.1121 0.0422 0.0586 0.0402 0.0246 0.0515 0.0118 0.0251 5 0.1059 0.0015 0.1458 0.3022 0.0035 0.0291 0.0131 0.0065 0.0857 0.0131 0.0020 0.0361 0.0152 0.0656 0.0438 0.0714 0.0374 0.0162 0.0022 0.0038 6 0.0652 0.0060 0.1478 0.3015 0.0110 0.0169 0.0173 0.0211 0.0512 0.0354 0.0100 0.0304 0.0032 0.1327 0.0251 0.0329 0.0394 0.0377 0.0048 0.0104 7 0.0797 0.0145 0.0072 0.0145 0.0889 0.0019 0.0022 0.1586 0.0608 0.2299 0.0419 0.0034 0.0012 0.0294 0.0474 0.0071 0.0125 0.1288 0.0388 0.0311 8 0.0996 0.0063 0.0722 0.1301 0.0137 0.0198 0.0159 0.0435 0.1308 0.0780 0.0242 0.0470 0.0071 0.0784 0.0864 0.0439 0.0315 0.0510 0.0100 0.0105 9 0.1428 0.0031 0.0626 0.1393 0.0097 0.0244 0.0186 0.0198 0.1438 0.0413 0.0115 0.0439 0.0055 0.0794 0.1026 0.0630 0.0473 0.0217 0.0070 0.0129 10 0.0857 0.0093 0.0075 0.0240 0.0848 0.0149 0.0133 0.1225 0.0324 0.2658 0.0584 0.0053 0.0024 0.0210 0.0318 0.0138 0.0240 0.0904 0.0360 0.0568 CLUSTER 7037 7 11 2 FROM 7037.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 60.00 DMECUT 1.52 PSEUDOCOUNT 0.2000 LINEARFIT -4.69880 0.09587 0.41253 1.00544 COVARWEIGHT 0.00000 PARADIGM 1gcb _ 12 ANGLES 0 -74.59 -42.71 177.18 1 -61.75 -43.93 179.79 2 -55.21 -53.03 179.45 3 -51.04 -43.63 178.92 4 -68.66 -40.20 -179.99 5 -67.80 -40.25 179.44 6 -64.36 -14.98 179.44 PROFILE 0 0.0889 0.0152 0.0581 0.0621 0.0475 0.0402 0.0196 0.0724 0.0464 0.1291 0.0301 0.0368 0.0280 0.0368 0.0444 0.0620 0.0609 0.0743 0.0150 0.0321 1 0.0919 0.0123 0.0593 0.0881 0.0336 0.0368 0.0187 0.0618 0.0680 0.1111 0.0239 0.0383 0.0338 0.0498 0.0608 0.0586 0.0498 0.0643 0.0117 0.0272 2 0.1033 0.0055 0.0862 0.1509 0.0132 0.0368 0.0227 0.0267 0.0990 0.0531 0.0137 0.0456 0.0322 0.0725 0.0798 0.0592 0.0452 0.0329 0.0061 0.0155 3 0.1135 0.0115 0.0544 0.1061 0.0428 0.0264 0.0216 0.0663 0.0644 0.1177 0.0267 0.0296 0.0087 0.0545 0.0572 0.0426 0.0450 0.0640 0.0156 0.0312 4 0.1091 0.0176 0.0173 0.0448 0.0616 0.0189 0.0142 0.1167 0.0413 0.1994 0.0406 0.0150 0.0033 0.0334 0.0418 0.0269 0.0356 0.1046 0.0178 0.0403 5 0.1063 0.0111 0.0532 0.0994 0.0255 0.0265 0.0197 0.0581 0.0925 0.1118 0.0248 0.0396 0.0084 0.0631 0.0846 0.0468 0.0382 0.0568 0.0089 0.0245 6 0.1161 0.0066 0.0664 0.1253 0.0218 0.0287 0.0248 0.0326 0.1051 0.0713 0.0177 0.0467 0.0100 0.0708 0.0897 0.0554 0.0429 0.0330 0.0112 0.0239 7 0.1151 0.0155 0.0216 0.0573 0.0591 0.0189 0.0211 0.0930 0.0545 0.1847 0.0377 0.0209 0.0032 0.0390 0.0487 0.0341 0.0336 0.0777 0.0196 0.0445 8 0.0980 0.0186 0.0209 0.0535 0.0563 0.0203 0.0181 0.0934 0.0610 0.1954 0.0377 0.0249 0.0038 0.0401 0.0545 0.0370 0.0339 0.0808 0.0134 0.0384 9 0.0992 0.0073 0.0646 0.1146 0.0149 0.0619 0.0224 0.0296 0.1128 0.0655 0.0165 0.0553 0.0144 0.0687 0.0884 0.0662 0.0438 0.0335 0.0046 0.0158 10 0.1002 0.0093 0.0547 0.0961 0.0286 0.0498 0.0275 0.0448 0.0911 0.0934 0.0212 0.0494 0.0172 0.0586 0.0717 0.0611 0.0429 0.0444 0.0102 0.0277 CLUSTER 7040 7 11 2 FROM 7040.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 76.00 DMECUT 2.32 PSEUDOCOUNT 0.2000 LINEARFIT -20.27956 0.13798 0.43194 1.00068 COVARWEIGHT 0.00000 PARADIGM 1bbp A 62 ANGLES 0 -111.40 130.63 167.03 1 -123.44 121.35 178.75 2 37.73 54.63 168.74 3 91.37 0.33 -172.98 4 -123.57 141.77 -177.32 5 -100.95 135.54 178.83 6 -125.60 143.87 177.58 PROFILE 0 0.0567 0.0390 0.0201 0.0477 0.0627 0.0467 0.0246 0.0633 0.0798 0.0699 0.0110 0.0168 0.0280 0.0532 0.0606 0.0489 0.0975 0.0746 0.0359 0.0631 1 0.0767 0.0294 0.0058 0.0129 0.1103 0.0461 0.0249 0.1325 0.0231 0.1069 0.0163 0.0111 0.0084 0.0144 0.0197 0.0174 0.0633 0.2172 0.0133 0.0503 2 0.0585 0.0256 0.0097 0.0678 0.0601 0.0137 0.0089 0.0985 0.0932 0.0685 0.0270 0.0132 0.0005 0.0385 0.0367 0.0615 0.0635 0.1600 0.0379 0.0566 3 0.0297 0.0096 0.0188 0.0334 0.0473 0.0043 0.0307 0.1459 0.0953 0.0868 0.0107 0.0245 0.0011 0.0522 0.0401 0.0280 0.0245 0.1977 0.0149 0.1045 4 0.0160 0.0006 0.2394 0.0575 0.0034 0.1176 0.0138 0.0000 0.0657 0.0055 0.0017 0.3703 0.0008 0.0428 0.0222 0.0364 0.0036 0.0001 0.0002 0.0024 5 0.0049 0.0003 0.0781 0.0260 0.0080 0.7357 0.0058 0.0007 0.0133 0.0050 0.0025 0.0704 0.0009 0.0112 0.0069 0.0246 0.0049 0.0000 0.0000 0.0006 6 0.0194 0.0020 0.0308 0.1337 0.0065 0.0030 0.0219 0.0201 0.3138 0.0240 0.0065 0.0201 0.0003 0.1060 0.1284 0.0186 0.0433 0.0888 0.0002 0.0124 7 0.0341 0.0189 0.0373 0.0649 0.0362 0.0081 0.0116 0.1103 0.0589 0.1484 0.0283 0.0170 0.0861 0.0334 0.0319 0.0314 0.0468 0.1049 0.0564 0.0350 8 0.0313 0.0250 0.0001 0.0072 0.1029 0.0076 0.0254 0.1248 0.0372 0.1052 0.0203 0.0043 0.0009 0.0193 0.0259 0.0227 0.0663 0.1818 0.0246 0.1672 9 0.0515 0.0439 0.0589 0.1044 0.0492 0.0702 0.0152 0.0752 0.0547 0.0784 0.0083 0.0193 0.0395 0.0306 0.0270 0.0581 0.0896 0.0713 0.0244 0.0302 10 0.0868 0.0565 0.0773 0.0466 0.0277 0.0616 0.0168 0.0606 0.0343 0.0997 0.0186 0.0180 0.0185 0.0241 0.0629 0.0710 0.0524 0.1221 0.0210 0.0233 CLUSTER 7048 7 11 2 FROM 7048.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 126.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -6.52535 0.05758 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1tpl A 18 ANGLES 0 74.22 45.61 -179.80 1 -71.08 143.10 -177.64 2 -76.78 171.19 -178.30 3 -53.57 -56.05 -179.22 4 -52.91 -42.20 178.74 5 -67.72 -40.77 177.53 6 -62.05 -36.03 179.57 PROFILE 0 0.0646 0.0112 0.0717 0.0661 0.0405 0.0831 0.0189 0.0491 0.0715 0.0928 0.0213 0.0560 0.0534 0.0369 0.0548 0.0545 0.0477 0.0597 0.0110 0.0350 1 0.0646 0.0090 0.0478 0.0695 0.0405 0.0872 0.0266 0.0367 0.0838 0.0793 0.0181 0.0389 0.0577 0.0427 0.0708 0.0742 0.0524 0.0592 0.0125 0.0285 2 0.0549 0.0093 0.0624 0.0726 0.0314 0.1121 0.0289 0.0337 0.0848 0.0606 0.0107 0.0565 0.0553 0.0457 0.0590 0.0688 0.0628 0.0514 0.0105 0.0285 3 0.0370 0.0155 0.0083 0.0117 0.0912 0.0099 0.0091 0.1601 0.0203 0.2444 0.0572 0.0071 0.0448 0.0110 0.0162 0.0161 0.0279 0.1426 0.0233 0.0463 4 0.0242 0.0051 0.1632 0.0385 0.0037 0.0267 0.0076 0.0035 0.0405 0.0126 0.0027 0.0850 0.1130 0.0132 0.0177 0.2175 0.2140 0.0053 0.0016 0.0043 5 0.0859 0.0044 0.0638 0.1090 0.0431 0.0267 0.0101 0.0508 0.0780 0.1050 0.0161 0.0199 0.1114 0.0342 0.0547 0.0407 0.0331 0.0631 0.0185 0.0315 6 0.0936 0.0024 0.1570 0.2642 0.0050 0.0328 0.0140 0.0083 0.0879 0.0155 0.0023 0.0411 0.0161 0.0564 0.0405 0.0950 0.0413 0.0183 0.0019 0.0065 7 0.0619 0.0049 0.1651 0.2424 0.0103 0.0175 0.0194 0.0185 0.0663 0.0370 0.0143 0.0419 0.0048 0.1131 0.0356 0.0435 0.0430 0.0309 0.0121 0.0174 8 0.0747 0.0179 0.0064 0.0136 0.0933 0.0043 0.0060 0.1610 0.0370 0.2488 0.0425 0.0049 0.0022 0.0202 0.0336 0.0104 0.0142 0.1357 0.0394 0.0341 9 0.0888 0.0060 0.0636 0.1068 0.0218 0.0251 0.0182 0.0547 0.1132 0.0980 0.0241 0.0385 0.0224 0.0677 0.0819 0.0456 0.0345 0.0593 0.0127 0.0171 10 0.1170 0.0050 0.0643 0.1319 0.0147 0.0359 0.0243 0.0212 0.1285 0.0501 0.0091 0.0510 0.0160 0.0761 0.0920 0.0687 0.0499 0.0243 0.0067 0.0133 CLUSTER 7135 7 11 2 FROM 7135.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 40.00 DMECUT 1.18 PSEUDOCOUNT 0.2000 LINEARFIT -4.96767 0.08393 0.47492 1.00000 COVARWEIGHT 0.00000 PARADIGM 1hgx A 19 ANGLES 0 -62.76 -38.86 178.01 1 -62.04 -44.98 177.30 2 -61.37 -40.02 177.64 3 -62.29 -34.71 177.98 4 -67.93 -40.02 178.14 5 -62.03 -47.13 179.70 6 -63.71 -27.35 -177.74 PROFILE 0 0.0864 0.0124 0.0587 0.0742 0.0385 0.0387 0.0193 0.0662 0.0603 0.1178 0.0278 0.0379 0.0363 0.0429 0.0545 0.0613 0.0548 0.0699 0.0123 0.0293 1 0.0969 0.0066 0.0859 0.1427 0.0143 0.0386 0.0204 0.0319 0.0911 0.0583 0.0138 0.0471 0.0380 0.0686 0.0740 0.0646 0.0476 0.0385 0.0055 0.0155 2 0.1130 0.0084 0.0723 0.1356 0.0266 0.0315 0.0220 0.0444 0.0802 0.0800 0.0188 0.0372 0.0195 0.0652 0.0677 0.0495 0.0466 0.0478 0.0113 0.0224 3 0.1144 0.0161 0.0259 0.0615 0.0574 0.0207 0.0144 0.1071 0.0426 0.1808 0.0373 0.0159 0.0041 0.0379 0.0426 0.0290 0.0390 0.0981 0.0180 0.0372 4 0.1005 0.0114 0.0399 0.0832 0.0366 0.0232 0.0174 0.0838 0.0757 0.1428 0.0299 0.0296 0.0059 0.0555 0.0725 0.0371 0.0370 0.0785 0.0106 0.0289 5 0.1102 0.0057 0.0722 0.1363 0.0130 0.0284 0.0228 0.0291 0.1149 0.0631 0.0163 0.0491 0.0090 0.0786 0.1000 0.0546 0.0424 0.0309 0.0065 0.0168 6 0.1226 0.0116 0.0341 0.0794 0.0505 0.0209 0.0207 0.0756 0.0684 0.1486 0.0324 0.0265 0.0035 0.0489 0.0615 0.0379 0.0375 0.0633 0.0188 0.0373 7 0.1097 0.0195 0.0123 0.0422 0.0611 0.0162 0.0136 0.1157 0.0462 0.2228 0.0442 0.0151 0.0019 0.0312 0.0430 0.0272 0.0282 0.0940 0.0163 0.0397 8 0.1017 0.0106 0.0512 0.1058 0.0235 0.0269 0.0205 0.0508 0.1045 0.1093 0.0240 0.0441 0.0055 0.0647 0.0871 0.0533 0.0389 0.0497 0.0068 0.0209 9 0.1094 0.0066 0.0626 0.1219 0.0180 0.0443 0.0253 0.0297 0.1109 0.0686 0.0169 0.0536 0.0074 0.0715 0.0867 0.0652 0.0445 0.0308 0.0068 0.0195 10 0.1009 0.0141 0.0318 0.0640 0.0475 0.0526 0.0273 0.0720 0.0645 0.1516 0.0306 0.0372 0.0100 0.0447 0.0531 0.0448 0.0367 0.0629 0.0136 0.0403 CLUSTER 7136 7 11 2 FROM 7136.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 78.00 DMECUT 2.12 PSEUDOCOUNT 0.2000 LINEARFIT -10.03385 0.05497 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 2cmd _ 70 ANGLES 0 -72.18 134.65 176.87 1 -94.95 -30.13 179.68 2 -132.40 134.45 176.19 3 -125.77 124.19 -178.74 4 -112.17 116.76 -172.56 5 -106.85 107.12 -176.05 6 -118.77 10.07 176.31 PROFILE 0 0.1103 0.0046 0.0524 0.0897 0.0283 0.1037 0.0245 0.0329 0.0620 0.1021 0.0355 0.0470 0.0549 0.0427 0.0413 0.0642 0.0393 0.0194 0.0153 0.0299 1 0.0404 0.0032 0.0812 0.0799 0.0035 0.3069 0.0219 0.0076 0.1180 0.0130 0.0081 0.0715 0.0364 0.0574 0.0695 0.0417 0.0240 0.0079 0.0006 0.0072 2 0.2005 0.0346 0.0017 0.0024 0.1038 0.0117 0.0045 0.1489 0.0065 0.0666 0.0185 0.0040 0.0989 0.0043 0.0029 0.0226 0.0222 0.1847 0.0010 0.0598 3 0.0320 0.0013 0.4263 0.0709 0.0017 0.0201 0.0313 0.0016 0.1274 0.0057 0.0006 0.0711 0.0083 0.0395 0.0580 0.0384 0.0558 0.0049 0.0014 0.0035 4 0.1441 0.0226 0.0130 0.0345 0.0535 0.0953 0.0628 0.0759 0.0341 0.0966 0.0171 0.0118 0.0021 0.0110 0.0595 0.0425 0.0448 0.1296 0.0086 0.0405 5 0.0422 0.0075 0.0005 0.0026 0.0438 0.0033 0.0038 0.2972 0.0017 0.2091 0.0135 0.0001 0.0061 0.0022 0.0001 0.0053 0.0069 0.3372 0.0019 0.0149 6 0.0501 0.0324 0.0101 0.0152 0.1017 0.0169 0.0077 0.2186 0.0022 0.1458 0.0386 0.0066 0.0006 0.0112 0.0457 0.0143 0.0239 0.2199 0.0097 0.0288 7 0.0554 0.0367 0.0090 0.0080 0.1043 0.0116 0.0042 0.1935 0.0004 0.2188 0.0406 0.0324 0.0010 0.0083 0.0065 0.0213 0.0410 0.1895 0.0062 0.0113 8 0.0880 0.0262 0.1207 0.0280 0.0311 0.0990 0.0561 0.0419 0.0123 0.0654 0.0187 0.0560 0.0435 0.0156 0.0323 0.0853 0.0889 0.0688 0.0154 0.0067 9 0.1173 0.0226 0.0624 0.0312 0.0137 0.1633 0.0264 0.0517 0.0080 0.0524 0.0123 0.0438 0.1063 0.0163 0.0196 0.0653 0.0725 0.0913 0.0105 0.0131 10 0.1034 0.0197 0.0765 0.0176 0.0145 0.2004 0.0420 0.0279 0.0270 0.0325 0.0176 0.0621 0.0946 0.0133 0.0228 0.0823 0.0667 0.0610 0.0012 0.0168 CLUSTER 7256 7 11 2 FROM 7256.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 79.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -10.49022 0.32432 0.44929 0.82805 COVARWEIGHT 0.00000 PARADIGM 1ceo _ 106 ANGLES 0 -83.91 0.25 -179.65 1 -104.35 -41.20 -176.67 2 -104.04 108.61 175.98 3 -55.05 -20.38 178.09 4 -71.89 -37.96 178.69 5 -68.26 -39.47 178.98 6 -64.16 -40.76 179.67 PROFILE 0 0.0830 0.0181 0.0642 0.0656 0.0466 0.0629 0.0223 0.0551 0.0527 0.1101 0.0239 0.0463 0.0374 0.0381 0.0491 0.0612 0.0540 0.0610 0.0160 0.0323 1 0.0773 0.0190 0.0702 0.0468 0.0519 0.0532 0.0278 0.0588 0.0416 0.1236 0.0285 0.0478 0.0562 0.0351 0.0429 0.0654 0.0398 0.0599 0.0165 0.0379 2 0.0880 0.0168 0.0489 0.0686 0.0436 0.0525 0.0276 0.0438 0.0626 0.1116 0.0244 0.0404 0.0602 0.0389 0.0552 0.0666 0.0513 0.0504 0.0160 0.0326 3 0.0780 0.0107 0.0727 0.0813 0.0321 0.0553 0.0356 0.0238 0.0756 0.0635 0.0180 0.0689 0.0234 0.0572 0.0693 0.0843 0.0725 0.0341 0.0085 0.0354 4 0.0502 0.0262 0.1641 0.0475 0.0357 0.0481 0.0490 0.0218 0.0390 0.0459 0.0122 0.1103 0.0156 0.0318 0.0402 0.1321 0.0657 0.0233 0.0091 0.0321 5 0.0699 0.0085 0.0519 0.0724 0.0264 0.0364 0.0170 0.0344 0.0672 0.0625 0.0147 0.0289 0.2478 0.0359 0.0554 0.0590 0.0428 0.0370 0.0107 0.0211 6 0.0869 0.0077 0.0981 0.1357 0.0304 0.0517 0.0318 0.0339 0.0597 0.0621 0.0159 0.0437 0.0316 0.0494 0.0524 0.0658 0.0491 0.0415 0.0205 0.0322 7 0.0814 0.0183 0.0434 0.0580 0.0721 0.0456 0.0342 0.0481 0.0485 0.1210 0.0244 0.0431 0.0195 0.0372 0.0492 0.0512 0.0536 0.0673 0.0262 0.0573 8 0.0989 0.0193 0.0365 0.0425 0.0594 0.0359 0.0208 0.0673 0.0718 0.1033 0.0256 0.0342 0.0200 0.0590 0.0828 0.0479 0.0394 0.0691 0.0214 0.0449 9 0.1053 0.0137 0.0651 0.0967 0.0332 0.0534 0.0227 0.0372 0.0790 0.0831 0.0209 0.0461 0.0312 0.0523 0.0695 0.0545 0.0498 0.0453 0.0123 0.0287 10 0.0912 0.0177 0.0464 0.0669 0.0456 0.0459 0.0276 0.0585 0.0726 0.1098 0.0286 0.0404 0.0304 0.0470 0.0559 0.0558 0.0458 0.0583 0.0183 0.0374 CLUSTER 7312 7 11 2 FROM 7312.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 130.00 DMECUT 2.28 PSEUDOCOUNT 0.2000 LINEARFIT -5.94659 0.06023 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1mas A 3 ANGLES 0 -73.83 -13.99 178.81 1 -133.02 117.87 -179.42 2 -122.77 122.88 -178.85 3 -104.06 126.90 176.03 4 -97.99 119.30 179.74 5 -139.41 56.15 -173.48 6 -84.51 -0.02 174.00 PROFILE 0 0.0623 0.0043 0.0921 0.0802 0.0087 0.1422 0.0219 0.0138 0.1008 0.0320 0.0113 0.0882 0.0524 0.0412 0.0699 0.0794 0.0513 0.0268 0.0021 0.0190 1 0.1061 0.0121 0.0677 0.0486 0.0401 0.0861 0.0125 0.0602 0.0643 0.0557 0.0165 0.0536 0.0904 0.0251 0.0421 0.0624 0.0492 0.0681 0.0034 0.0357 2 0.0290 0.0041 0.2001 0.0655 0.0041 0.1568 0.0319 0.0061 0.1163 0.0122 0.0020 0.1067 0.0354 0.0403 0.0729 0.0564 0.0410 0.0128 0.0007 0.0056 3 0.0873 0.0142 0.0523 0.0371 0.0390 0.0604 0.0395 0.0808 0.0648 0.0770 0.0283 0.0279 0.0235 0.0297 0.0605 0.0474 0.0663 0.1176 0.0127 0.0336 4 0.0571 0.0087 0.0094 0.0160 0.0493 0.0222 0.0052 0.1786 0.0236 0.1698 0.0251 0.0087 0.0575 0.0069 0.0148 0.0175 0.0360 0.2409 0.0190 0.0336 5 0.0485 0.0192 0.0083 0.0241 0.0825 0.0155 0.0111 0.1494 0.0228 0.1570 0.0292 0.0110 0.0115 0.0068 0.0294 0.0256 0.0553 0.2021 0.0250 0.0658 6 0.0445 0.0155 0.0093 0.0108 0.0959 0.0190 0.0062 0.1989 0.0106 0.1891 0.0374 0.0135 0.0072 0.0070 0.0136 0.0259 0.0318 0.2213 0.0091 0.0334 7 0.0807 0.0277 0.0566 0.0357 0.0491 0.0822 0.0414 0.0655 0.0232 0.0737 0.0191 0.0473 0.0499 0.0249 0.0380 0.0636 0.0672 0.1012 0.0171 0.0362 8 0.0852 0.0310 0.0565 0.0314 0.0408 0.0799 0.0376 0.0661 0.0216 0.0750 0.0131 0.0485 0.0722 0.0256 0.0338 0.0729 0.0824 0.0995 0.0055 0.0216 9 0.0660 0.0139 0.1232 0.0539 0.0185 0.1663 0.0421 0.0172 0.0409 0.0222 0.0090 0.0801 0.0764 0.0221 0.0367 0.0873 0.0609 0.0296 0.0046 0.0292 10 0.0722 0.0102 0.0817 0.0432 0.0260 0.1658 0.0366 0.0321 0.0397 0.0505 0.0157 0.0667 0.0520 0.0242 0.0412 0.0898 0.0620 0.0429 0.0137 0.0338 CLUSTER 7410 7 11 2 FROM 7410.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 82.00 DMECUT 2.04 PSEUDOCOUNT 0.2000 LINEARFIT -7.07724 0.06032 0.49992 1.00000 COVARWEIGHT 0.00000 PARADIGM 1gpr _ 77 ANGLES 0 96.18 8.28 -179.88 1 -89.96 135.09 175.65 2 -94.83 135.80 -174.93 3 -129.38 140.89 175.70 4 -121.23 131.65 177.93 5 -113.99 118.35 -175.63 6 -119.17 109.15 -176.48 PROFILE 0 0.0767 0.0071 0.0718 0.0927 0.0189 0.0502 0.0260 0.0279 0.1181 0.0684 0.0124 0.0673 0.0602 0.0516 0.0756 0.0705 0.0437 0.0376 0.0038 0.0196 1 0.0937 0.0079 0.0893 0.0776 0.0115 0.0643 0.0203 0.0191 0.0887 0.0365 0.0085 0.0868 0.1086 0.0379 0.0530 0.0797 0.0505 0.0449 0.0013 0.0199 2 0.0218 0.0008 0.1162 0.0367 0.0030 0.5190 0.0141 0.0026 0.0504 0.0038 0.0010 0.1189 0.0099 0.0182 0.0258 0.0347 0.0172 0.0033 0.0004 0.0022 3 0.0622 0.0122 0.1183 0.0818 0.0158 0.0355 0.0308 0.0567 0.0953 0.0551 0.0228 0.0379 0.0063 0.0629 0.0679 0.0577 0.0721 0.0699 0.0078 0.0309 4 0.0436 0.0107 0.0311 0.0669 0.0186 0.0146 0.0193 0.0694 0.0919 0.0746 0.0112 0.0355 0.1063 0.0327 0.0698 0.0607 0.0901 0.1144 0.0065 0.0321 5 0.0403 0.0159 0.0038 0.0065 0.0975 0.0132 0.0062 0.1852 0.0082 0.1540 0.0213 0.0020 0.0088 0.0043 0.0051 0.0050 0.0254 0.2980 0.0133 0.0860 6 0.0461 0.0197 0.0315 0.0622 0.0558 0.0227 0.0172 0.1073 0.0356 0.1124 0.0222 0.0151 0.0086 0.0286 0.0494 0.0566 0.0949 0.1366 0.0200 0.0576 7 0.0665 0.0192 0.0133 0.0034 0.1034 0.0199 0.0068 0.1710 0.0055 0.1862 0.0330 0.0061 0.0113 0.0044 0.0086 0.0229 0.0307 0.2341 0.0121 0.0416 8 0.0462 0.0210 0.0770 0.0692 0.0342 0.0376 0.0324 0.0632 0.0547 0.0758 0.0185 0.0401 0.0497 0.0329 0.0510 0.0615 0.0870 0.0888 0.0137 0.0457 9 0.0722 0.0452 0.0630 0.0452 0.0509 0.1109 0.0235 0.0671 0.0255 0.0679 0.0165 0.0436 0.0523 0.0170 0.0299 0.0684 0.0521 0.1135 0.0115 0.0237 10 0.0540 0.0085 0.0719 0.0638 0.0245 0.1229 0.0335 0.0359 0.0633 0.0502 0.0145 0.0674 0.0476 0.0357 0.0573 0.0880 0.0675 0.0570 0.0073 0.0292 CLUSTER 7428 7 11 2 FROM 7428.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 120.00 DMECUT 2.08 PSEUDOCOUNT 0.2000 LINEARFIT -4.32565 0.11694 0.49971 0.99998 COVARWEIGHT 0.00000 PARADIGM 1ice A 278 ANGLES 0 -113.17 107.18 -179.55 1 -100.44 117.23 -179.82 2 -103.92 129.32 -174.37 3 -124.80 132.29 -177.10 4 -135.49 113.91 165.29 5 -96.63 111.00 179.79 6 -167.84 154.83 179.36 PROFILE 0 0.0717 0.0110 0.0760 0.0709 0.0188 0.1150 0.0243 0.0284 0.0799 0.0425 0.0142 0.0641 0.0704 0.0401 0.0546 0.0815 0.0619 0.0459 0.0059 0.0228 1 0.0556 0.0104 0.0808 0.0666 0.0234 0.1497 0.0277 0.0276 0.0784 0.0368 0.0099 0.0702 0.0581 0.0378 0.0570 0.0732 0.0596 0.0401 0.0077 0.0294 2 0.0568 0.0120 0.0525 0.0485 0.0330 0.1080 0.0237 0.0636 0.0704 0.0684 0.0178 0.0481 0.0418 0.0394 0.0588 0.0618 0.0637 0.0874 0.0082 0.0362 3 0.0558 0.0181 0.0315 0.0440 0.0427 0.0382 0.0250 0.0845 0.0628 0.0911 0.0220 0.0335 0.0546 0.0324 0.0610 0.0555 0.0741 0.1188 0.0155 0.0388 4 0.0545 0.0195 0.0168 0.0287 0.0712 0.0319 0.0153 0.1235 0.0318 0.1320 0.0248 0.0189 0.0314 0.0193 0.0345 0.0356 0.0610 0.1681 0.0214 0.0597 5 0.0589 0.0186 0.0180 0.0343 0.0697 0.0332 0.0162 0.1182 0.0330 0.1330 0.0266 0.0202 0.0242 0.0242 0.0363 0.0418 0.0638 0.1540 0.0197 0.0560 6 0.0642 0.0259 0.0285 0.0298 0.0654 0.0466 0.0148 0.1179 0.0305 0.1252 0.0257 0.0235 0.0302 0.0199 0.0352 0.0438 0.0614 0.1495 0.0133 0.0486 7 0.0659 0.0267 0.0491 0.0334 0.0560 0.0547 0.0248 0.0817 0.0374 0.0926 0.0209 0.0353 0.0413 0.0254 0.0400 0.0677 0.0761 0.1073 0.0184 0.0453 8 0.0695 0.0185 0.0733 0.0532 0.0335 0.1025 0.0224 0.0512 0.0445 0.0676 0.0122 0.0484 0.0670 0.0244 0.0441 0.0826 0.0719 0.0737 0.0117 0.0278 9 0.0644 0.0174 0.0899 0.0629 0.0296 0.1062 0.0279 0.0367 0.0577 0.0503 0.0145 0.0658 0.0565 0.0313 0.0481 0.0838 0.0661 0.0519 0.0095 0.0294 10 0.0643 0.0131 0.0806 0.0567 0.0283 0.1341 0.0275 0.0331 0.0551 0.0477 0.0115 0.0682 0.0597 0.0343 0.0436 0.0862 0.0650 0.0469 0.0127 0.0314 CLUSTER 8103 8 12 2 FROM 8103.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 78.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -13.61968 0.32453 0.44622 0.71730 COVARWEIGHT 0.00000 PARADIGM 1cnv _ 26 ANGLES 0 68.21 14.46 179.12 1 -83.05 -21.75 -174.20 2 -119.43 144.88 177.70 3 -101.43 -23.42 -179.24 4 -136.79 136.28 177.28 5 -127.51 128.36 178.26 6 -98.56 119.29 176.13 7 -79.36 120.05 -159.59 PROFILE 0 0.0883 0.0179 0.0610 0.0609 0.0437 0.0518 0.0242 0.0634 0.0623 0.1148 0.0291 0.0416 0.0351 0.0352 0.0524 0.0532 0.0451 0.0650 0.0200 0.0349 1 0.0780 0.0253 0.0639 0.0501 0.0449 0.0506 0.0307 0.0550 0.0576 0.1074 0.0260 0.0519 0.0670 0.0294 0.0443 0.0784 0.0480 0.0500 0.0196 0.0219 2 0.0814 0.0081 0.0909 0.0999 0.0226 0.0882 0.0218 0.0199 0.0846 0.0510 0.0124 0.0586 0.0828 0.0466 0.0508 0.0867 0.0410 0.0261 0.0079 0.0186 3 0.0644 0.0070 0.0839 0.0794 0.0313 0.0626 0.0344 0.0286 0.0845 0.0683 0.0186 0.0704 0.0174 0.0533 0.0629 0.0795 0.0584 0.0413 0.0150 0.0387 4 0.1134 0.0408 0.0403 0.0319 0.0678 0.0463 0.0193 0.0961 0.0343 0.0913 0.0169 0.0312 0.0195 0.0221 0.0269 0.0743 0.0566 0.1142 0.0134 0.0436 5 0.0572 0.0075 0.1495 0.0707 0.0147 0.0633 0.0226 0.0273 0.1045 0.0399 0.0084 0.0492 0.0819 0.0408 0.0650 0.0742 0.0636 0.0368 0.0075 0.0154 6 0.0786 0.0228 0.0420 0.0741 0.0482 0.0745 0.0386 0.0482 0.0686 0.0663 0.0163 0.0508 0.0173 0.0373 0.0579 0.0759 0.0520 0.0665 0.0124 0.0515 7 0.0679 0.0310 0.0273 0.0333 0.0531 0.0325 0.0132 0.1184 0.0384 0.1084 0.0245 0.0216 0.0786 0.0204 0.0304 0.0397 0.0454 0.1612 0.0197 0.0348 8 0.0574 0.0230 0.0405 0.0486 0.0573 0.0385 0.0221 0.1102 0.0385 0.1023 0.0195 0.0224 0.0436 0.0284 0.0414 0.0562 0.0695 0.1279 0.0103 0.0424 9 0.0627 0.0229 0.0378 0.0375 0.0551 0.0289 0.0223 0.1048 0.0339 0.1194 0.0263 0.0293 0.0425 0.0242 0.0380 0.0569 0.0620 0.1408 0.0214 0.0333 10 0.0679 0.0152 0.0548 0.0594 0.0539 0.0600 0.0284 0.0752 0.0324 0.0978 0.0239 0.0452 0.0285 0.0300 0.0402 0.0703 0.0634 0.1037 0.0151 0.0345 11 0.0702 0.0217 0.0780 0.0566 0.0388 0.0809 0.0304 0.0536 0.0439 0.0791 0.0143 0.0514 0.0493 0.0258 0.0368 0.0781 0.0694 0.0796 0.0158 0.0264 CLUSTER 8128 8 12 2 FROM 8128.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 44.00 DMECUT 1.20 PSEUDOCOUNT 0.2000 LINEARFIT -5.18306 0.08129 0.49988 1.00000 COVARWEIGHT 0.00000 PARADIGM 1hgx A 19 ANGLES 0 -60.49 -43.58 -179.01 1 -66.00 -36.96 177.04 2 -60.74 -46.77 177.91 3 -60.32 -50.26 177.79 4 -57.90 -41.84 177.42 5 -63.61 -39.68 176.90 6 -62.48 -46.43 177.76 7 -60.07 -35.04 178.41 PROFILE 0 0.0858 0.0127 0.0591 0.0742 0.0381 0.0392 0.0195 0.0653 0.0595 0.1174 0.0279 0.0384 0.0372 0.0430 0.0543 0.0624 0.0556 0.0690 0.0123 0.0291 1 0.0955 0.0062 0.0869 0.1427 0.0142 0.0395 0.0205 0.0313 0.0910 0.0560 0.0138 0.0472 0.0400 0.0683 0.0735 0.0656 0.0484 0.0382 0.0054 0.0155 2 0.1112 0.0080 0.0742 0.1394 0.0253 0.0329 0.0222 0.0431 0.0808 0.0761 0.0183 0.0378 0.0206 0.0660 0.0679 0.0503 0.0464 0.0470 0.0110 0.0215 3 0.1139 0.0162 0.0265 0.0621 0.0562 0.0219 0.0149 0.1057 0.0418 0.1785 0.0371 0.0171 0.0043 0.0382 0.0427 0.0299 0.0402 0.0983 0.0175 0.0368 4 0.1013 0.0121 0.0394 0.0828 0.0350 0.0244 0.0175 0.0837 0.0753 0.1407 0.0303 0.0300 0.0059 0.0555 0.0734 0.0364 0.0380 0.0790 0.0105 0.0285 5 0.1093 0.0053 0.0740 0.1375 0.0126 0.0287 0.0228 0.0294 0.1149 0.0599 0.0153 0.0494 0.0108 0.0802 0.0989 0.0547 0.0426 0.0321 0.0057 0.0160 6 0.1240 0.0115 0.0349 0.0804 0.0488 0.0223 0.0205 0.0754 0.0685 0.1456 0.0318 0.0267 0.0041 0.0500 0.0612 0.0382 0.0386 0.0630 0.0181 0.0365 7 0.1114 0.0200 0.0119 0.0406 0.0624 0.0166 0.0131 0.1187 0.0412 0.2238 0.0439 0.0151 0.0018 0.0298 0.0407 0.0265 0.0285 0.0967 0.0170 0.0404 8 0.1021 0.0103 0.0513 0.1068 0.0229 0.0269 0.0205 0.0542 0.1046 0.1080 0.0243 0.0421 0.0052 0.0644 0.0880 0.0509 0.0380 0.0521 0.0066 0.0209 9 0.1129 0.0064 0.0640 0.1254 0.0180 0.0301 0.0239 0.0313 0.1124 0.0724 0.0176 0.0497 0.0072 0.0724 0.0892 0.0634 0.0438 0.0324 0.0074 0.0200 10 0.1056 0.0145 0.0286 0.0635 0.0488 0.0474 0.0268 0.0745 0.0621 0.1591 0.0322 0.0352 0.0056 0.0445 0.0517 0.0435 0.0363 0.0650 0.0137 0.0414 11 0.0887 0.0142 0.0360 0.0610 0.0452 0.0776 0.0231 0.0690 0.0694 0.1433 0.0285 0.0397 0.0203 0.0427 0.0553 0.0449 0.0351 0.0620 0.0100 0.0341 CLUSTER 8131 8 12 2 FROM 8131.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 86.00 DMECUT 2.34 PSEUDOCOUNT 0.2000 LINEARFIT -6.83055 0.08306 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1bec _ 209 ANGLES 0 -116.56 129.37 -177.34 1 -122.55 136.20 179.95 2 -137.90 129.39 175.28 3 -107.47 123.30 -178.94 4 -119.45 131.55 177.48 5 -116.67 119.49 175.75 6 -80.49 121.69 -179.59 7 -110.68 124.87 178.53 PROFILE 0 0.0630 0.0077 0.0794 0.0672 0.0175 0.1663 0.0246 0.0248 0.0710 0.0348 0.0154 0.0721 0.0648 0.0329 0.0467 0.0883 0.0651 0.0361 0.0033 0.0190 1 0.0579 0.0119 0.0710 0.0649 0.0354 0.1314 0.0276 0.0385 0.0704 0.0492 0.0148 0.0581 0.0407 0.0443 0.0517 0.0698 0.0587 0.0572 0.0074 0.0392 2 0.0516 0.0118 0.0517 0.0861 0.0197 0.0585 0.0358 0.0312 0.0891 0.0395 0.0126 0.0539 0.0603 0.0428 0.0748 0.0830 0.0929 0.0590 0.0096 0.0361 3 0.0556 0.0192 0.0092 0.0123 0.0946 0.0320 0.0158 0.1350 0.0212 0.1439 0.0289 0.0111 0.0406 0.0153 0.0128 0.0230 0.0429 0.1819 0.0195 0.0851 4 0.0483 0.0137 0.0378 0.0807 0.0303 0.0314 0.0329 0.0642 0.0684 0.0608 0.0148 0.0389 0.0213 0.0464 0.0737 0.0782 0.1116 0.0922 0.0105 0.0436 5 0.0558 0.0306 0.0017 0.0050 0.1163 0.0214 0.0035 0.1714 0.0065 0.1951 0.0351 0.0032 0.0050 0.0032 0.0056 0.0106 0.0224 0.2311 0.0198 0.0567 6 0.0572 0.0137 0.0439 0.0786 0.0314 0.0374 0.0297 0.0577 0.0649 0.0578 0.0157 0.0406 0.0207 0.0459 0.0737 0.0779 0.1092 0.0887 0.0129 0.0423 7 0.0596 0.0395 0.0045 0.0115 0.1087 0.0326 0.0073 0.1491 0.0101 0.1552 0.0285 0.0046 0.0142 0.0072 0.0141 0.0214 0.0337 0.1913 0.0428 0.0640 8 0.0460 0.0113 0.0727 0.0647 0.0335 0.0251 0.0303 0.0429 0.0775 0.0529 0.0149 0.0543 0.0525 0.0430 0.0720 0.0794 0.1040 0.0670 0.0150 0.0411 9 0.0741 0.0193 0.0636 0.0449 0.0511 0.0463 0.0279 0.0670 0.0486 0.0854 0.0176 0.0463 0.0780 0.0227 0.0384 0.0646 0.0581 0.0929 0.0128 0.0403 10 0.0600 0.0106 0.1087 0.0866 0.0148 0.0912 0.0252 0.0237 0.0750 0.0331 0.0078 0.0824 0.0658 0.0373 0.0500 0.0896 0.0758 0.0366 0.0083 0.0177 11 0.0643 0.0119 0.1142 0.0696 0.0193 0.1543 0.0270 0.0189 0.0554 0.0312 0.0082 0.0797 0.0510 0.0343 0.0381 0.0917 0.0647 0.0343 0.0071 0.0247 CLUSTER 8165 8 12 2 FROM 8165.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 69.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -24.86395 0.11826 0.46932 1.00000 COVARWEIGHT 0.00000 PARADIGM 3sdh A 40 ANGLES 0 -54.19 -48.81 -173.49 1 -68.14 -35.95 -178.70 2 -73.16 -41.13 -176.10 3 -86.52 -22.68 -175.00 4 -135.68 66.76 -174.68 5 -55.78 -27.79 -174.96 6 -69.69 -8.71 -179.57 7 -93.44 -12.91 -176.78 PROFILE 0 0.0822 0.0070 0.0933 0.1729 0.0059 0.0259 0.0126 0.0234 0.1177 0.0480 0.0080 0.0353 0.0459 0.0960 0.0801 0.0406 0.0621 0.0239 0.0009 0.0184 1 0.1207 0.0005 0.0498 0.0761 0.0234 0.0180 0.0190 0.0372 0.1308 0.0729 0.0009 0.0529 0.0387 0.0505 0.1321 0.0461 0.0352 0.0359 0.0021 0.0573 2 0.0336 0.0433 0.0000 0.0222 0.0967 0.0026 0.0168 0.1776 0.0000 0.3124 0.0810 0.0004 0.0000 0.0070 0.0000 0.0009 0.0043 0.1282 0.0248 0.0481 3 0.0697 0.0020 0.0015 0.0417 0.1588 0.0028 0.0189 0.0354 0.1403 0.1923 0.0040 0.0200 0.0004 0.0606 0.1734 0.0257 0.0072 0.0174 0.0052 0.0228 4 0.1091 0.0072 0.0524 0.1854 0.0395 0.0117 0.0125 0.0060 0.1670 0.0230 0.0007 0.0451 0.0015 0.0664 0.0718 0.0649 0.0690 0.0505 0.0002 0.0161 5 0.1320 0.0020 0.0434 0.1234 0.0126 0.0078 0.0256 0.0556 0.1191 0.0807 0.0260 0.0428 0.0003 0.1072 0.0743 0.0540 0.0244 0.0629 0.0000 0.0061 6 0.0529 0.0233 0.0809 0.0067 0.1299 0.0020 0.1619 0.0260 0.0152 0.0102 0.0037 0.2450 0.0004 0.0196 0.0164 0.0233 0.0046 0.0195 0.0009 0.1577 7 0.0156 0.0022 0.0118 0.0272 0.0000 0.0205 0.0043 0.0013 0.0445 0.0007 0.0000 0.0225 0.7963 0.0127 0.0044 0.0225 0.0038 0.0084 0.0000 0.0013 8 0.0337 0.0039 0.2218 0.2213 0.0009 0.0534 0.0230 0.0000 0.0356 0.0093 0.0017 0.1086 0.0013 0.0931 0.0224 0.0655 0.0429 0.0011 0.0527 0.0079 9 0.0849 0.0076 0.0065 0.0072 0.0294 0.0030 0.0485 0.0840 0.0190 0.2461 0.0202 0.0478 0.0074 0.0060 0.0565 0.0524 0.0669 0.0891 0.0324 0.0851 10 0.0383 0.0015 0.0640 0.0550 0.0178 0.0465 0.0315 0.0579 0.1013 0.1326 0.0266 0.0159 0.0650 0.1273 0.0553 0.0433 0.0390 0.0585 0.0022 0.0204 11 0.0852 0.0002 0.0450 0.0804 0.0139 0.0532 0.0212 0.1461 0.0423 0.0777 0.0037 0.0707 0.0835 0.0546 0.0226 0.0361 0.0464 0.1136 0.0026 0.0009 CLUSTER 8241 8 12 2 FROM 8241.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 62.00 DMECUT 1.96 PSEUDOCOUNT 0.2000 LINEARFIT -7.84465 0.05896 0.49977 1.00000 COVARWEIGHT 0.00000 PARADIGM 1csh _ 296 ANGLES 0 -86.92 155.97 177.49 1 -85.36 159.16 -178.93 2 -64.77 -42.94 -179.47 3 -58.43 -37.73 178.33 4 -69.54 -36.18 177.23 5 -64.99 -41.96 -178.76 6 -60.42 -45.22 -179.13 7 -55.24 -45.85 -179.74 PROFILE 0 0.0657 0.0076 0.0503 0.0677 0.0329 0.0880 0.0243 0.0394 0.0854 0.0794 0.0232 0.0390 0.0509 0.0381 0.0750 0.0726 0.0565 0.0614 0.0130 0.0296 1 0.0547 0.0083 0.0662 0.0747 0.0284 0.1271 0.0275 0.0252 0.0800 0.0522 0.0128 0.0607 0.0614 0.0452 0.0610 0.0704 0.0633 0.0412 0.0090 0.0307 2 0.0480 0.0212 0.0057 0.0113 0.0734 0.0226 0.0082 0.1496 0.0207 0.2586 0.0637 0.0061 0.0391 0.0113 0.0162 0.0178 0.0340 0.1290 0.0265 0.0368 3 0.0270 0.0036 0.1250 0.0408 0.0021 0.0321 0.0106 0.0035 0.0383 0.0117 0.0028 0.0735 0.1028 0.0136 0.0206 0.2439 0.2379 0.0060 0.0006 0.0035 4 0.0896 0.0056 0.0723 0.1184 0.0301 0.0268 0.0143 0.0426 0.0798 0.0878 0.0167 0.0210 0.1207 0.0426 0.0604 0.0418 0.0298 0.0617 0.0117 0.0264 5 0.1008 0.0038 0.1296 0.2551 0.0063 0.0342 0.0161 0.0118 0.0858 0.0180 0.0046 0.0430 0.0214 0.0647 0.0495 0.0837 0.0413 0.0200 0.0037 0.0065 6 0.0648 0.0057 0.1524 0.2680 0.0105 0.0151 0.0201 0.0212 0.0525 0.0428 0.0139 0.0307 0.0051 0.1139 0.0301 0.0374 0.0533 0.0411 0.0117 0.0100 7 0.0916 0.0141 0.0064 0.0128 0.0812 0.0040 0.0049 0.1539 0.0444 0.2470 0.0381 0.0036 0.0017 0.0279 0.0411 0.0111 0.0163 0.1414 0.0292 0.0293 8 0.1028 0.0089 0.0695 0.1171 0.0185 0.0212 0.0174 0.0538 0.1129 0.0933 0.0229 0.0351 0.0068 0.0696 0.0840 0.0438 0.0317 0.0590 0.0077 0.0240 9 0.1259 0.0060 0.0681 0.1355 0.0135 0.0247 0.0232 0.0242 0.1273 0.0509 0.0133 0.0482 0.0101 0.0759 0.1017 0.0593 0.0484 0.0267 0.0040 0.0131 10 0.0902 0.0119 0.0100 0.0287 0.0835 0.0150 0.0206 0.1113 0.0362 0.2433 0.0479 0.0113 0.0017 0.0269 0.0438 0.0204 0.0294 0.0797 0.0367 0.0514 11 0.0969 0.0228 0.0210 0.0397 0.0585 0.0283 0.0111 0.1114 0.0507 0.2137 0.0428 0.0150 0.0109 0.0303 0.0385 0.0292 0.0320 0.0966 0.0090 0.0415 CLUSTER 8300 8 12 2 FROM 8300.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 101.00 DMECUT 2.26 PSEUDOCOUNT 0.2000 LINEARFIT -7.34841 0.04803 0.49998 1.00000 COVARWEIGHT 0.00000 PARADIGM 1mat _ 91 ANGLES 0 85.33 19.07 -179.80 1 -91.24 133.77 -178.04 2 -125.76 97.90 -179.33 3 -100.15 148.84 173.82 4 -111.95 137.47 173.62 5 -120.06 118.03 176.93 6 -101.83 122.71 -179.01 7 -113.40 151.22 177.91 PROFILE 0 0.0722 0.0030 0.0766 0.0868 0.0088 0.0529 0.0204 0.0224 0.1430 0.0624 0.0097 0.0745 0.0789 0.0471 0.0625 0.0771 0.0477 0.0317 0.0041 0.0181 1 0.0990 0.0117 0.0876 0.0748 0.0101 0.0489 0.0188 0.0217 0.0885 0.0514 0.0113 0.0795 0.1168 0.0398 0.0509 0.0769 0.0386 0.0496 0.0058 0.0184 2 0.0210 0.0005 0.1067 0.0460 0.0010 0.5206 0.0112 0.0040 0.0536 0.0040 0.0028 0.1099 0.0107 0.0189 0.0173 0.0432 0.0212 0.0050 0.0006 0.0018 3 0.0635 0.0021 0.1253 0.1020 0.0115 0.0460 0.0322 0.0510 0.0933 0.0488 0.0256 0.0330 0.0038 0.0802 0.0687 0.0542 0.0596 0.0704 0.0055 0.0232 4 0.0344 0.0092 0.0406 0.0802 0.0113 0.0106 0.0256 0.0660 0.1152 0.0446 0.0075 0.0322 0.1078 0.0376 0.0714 0.0685 0.1119 0.0932 0.0021 0.0303 5 0.0417 0.0066 0.0063 0.0069 0.1216 0.0071 0.0083 0.1720 0.0111 0.1511 0.0154 0.0048 0.0094 0.0054 0.0049 0.0061 0.0220 0.2912 0.0142 0.0940 6 0.0418 0.0053 0.0382 0.0884 0.0386 0.0184 0.0152 0.0938 0.0527 0.0827 0.0210 0.0272 0.0052 0.0308 0.0519 0.0760 0.1430 0.1140 0.0157 0.0401 7 0.0390 0.0234 0.0003 0.0010 0.1237 0.0122 0.0007 0.2079 0.0078 0.2031 0.0324 0.0009 0.0015 0.0029 0.0077 0.0063 0.0111 0.2663 0.0112 0.0406 8 0.0454 0.0091 0.0853 0.0887 0.0204 0.0290 0.0301 0.0384 0.0601 0.0506 0.0125 0.0663 0.0297 0.0378 0.0696 0.0784 0.1202 0.0696 0.0135 0.0452 9 0.0589 0.0611 0.0237 0.0141 0.0881 0.0609 0.0192 0.1120 0.0146 0.1108 0.0119 0.0185 0.0477 0.0102 0.0204 0.0376 0.0531 0.1836 0.0158 0.0378 10 0.0457 0.0051 0.0837 0.0729 0.0210 0.1051 0.0337 0.0335 0.0844 0.0402 0.0123 0.0671 0.0550 0.0358 0.0569 0.1009 0.0772 0.0456 0.0046 0.0192 11 0.0898 0.0066 0.0914 0.0542 0.0318 0.1261 0.0374 0.0316 0.0428 0.0425 0.0089 0.0797 0.0548 0.0215 0.0339 0.0944 0.0602 0.0690 0.0036 0.0199 CLUSTER 8332 8 12 2 FROM 8332.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 56.00 DMECUT 1.58 PSEUDOCOUNT 0.2000 LINEARFIT -4.55906 0.09420 0.40019 1.00521 COVARWEIGHT 0.00000 PARADIGM 1xyz A 736 ANGLES 0 -65.91 -44.69 178.84 1 -59.86 -44.90 179.41 2 -64.39 -38.37 179.46 3 -63.05 -40.90 179.22 4 -61.42 -39.68 179.54 5 -64.90 -38.69 178.22 6 -68.58 -30.74 175.61 7 -67.76 -38.44 178.24 PROFILE 0 0.0899 0.0082 0.0808 0.1234 0.0203 0.0464 0.0212 0.0371 0.0841 0.0652 0.0170 0.0481 0.0449 0.0600 0.0649 0.0686 0.0519 0.0430 0.0078 0.0171 1 0.0969 0.0098 0.0801 0.1162 0.0272 0.0421 0.0219 0.0456 0.0723 0.0768 0.0187 0.0463 0.0258 0.0568 0.0585 0.0656 0.0586 0.0489 0.0094 0.0225 2 0.1035 0.0156 0.0308 0.0597 0.0576 0.0284 0.0163 0.0957 0.0479 0.1631 0.0340 0.0214 0.0168 0.0373 0.0460 0.0342 0.0425 0.0921 0.0192 0.0379 3 0.0992 0.0119 0.0531 0.0968 0.0301 0.0321 0.0181 0.0708 0.0795 0.1187 0.0264 0.0344 0.0106 0.0561 0.0688 0.0445 0.0421 0.0704 0.0101 0.0264 4 0.1078 0.0084 0.0761 0.1338 0.0183 0.0326 0.0227 0.0354 0.1005 0.0672 0.0151 0.0472 0.0139 0.0731 0.0817 0.0553 0.0466 0.0380 0.0074 0.0188 5 0.1166 0.0134 0.0326 0.0711 0.0530 0.0235 0.0207 0.0855 0.0618 0.1491 0.0309 0.0261 0.0062 0.0453 0.0562 0.0377 0.0398 0.0747 0.0179 0.0381 6 0.1084 0.0207 0.0205 0.0473 0.0592 0.0212 0.0149 0.1080 0.0482 0.1990 0.0395 0.0203 0.0039 0.0324 0.0443 0.0322 0.0331 0.0922 0.0161 0.0386 7 0.1034 0.0112 0.0564 0.1079 0.0233 0.0318 0.0218 0.0481 0.1030 0.0959 0.0201 0.0460 0.0086 0.0634 0.0858 0.0543 0.0412 0.0481 0.0079 0.0217 8 0.1121 0.0100 0.0568 0.1120 0.0268 0.0316 0.0247 0.0419 0.1002 0.0869 0.0195 0.0450 0.0088 0.0649 0.0792 0.0585 0.0439 0.0417 0.0104 0.0253 9 0.1066 0.0173 0.0256 0.0551 0.0559 0.0226 0.0260 0.0859 0.0573 0.1755 0.0345 0.0305 0.0046 0.0393 0.0483 0.0417 0.0367 0.0755 0.0156 0.0453 10 0.0884 0.0142 0.0392 0.0676 0.0416 0.0717 0.0226 0.0653 0.0766 0.1322 0.0273 0.0423 0.0152 0.0462 0.0606 0.0495 0.0374 0.0606 0.0099 0.0317 11 0.0916 0.0088 0.0619 0.0990 0.0248 0.0629 0.0222 0.0427 0.0967 0.0772 0.0173 0.0532 0.0269 0.0582 0.0707 0.0648 0.0457 0.0461 0.0068 0.0227 CLUSTER 9013 9 13 2 FROM 9013.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 122.00 DMECUT 2.50 PSEUDOCOUNT 0.2000 LINEARFIT -23.56015 0.12626 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 3grs _ 281 ANGLES 0 59.55 39.47 179.23 1 -87.23 127.17 -179.18 2 -86.38 -41.41 -175.01 3 -132.18 120.12 174.17 4 -110.79 118.08 -173.86 5 -116.49 114.63 178.29 6 -82.30 119.56 177.15 7 -132.78 56.80 -173.69 8 -96.08 -16.61 177.91 PROFILE 0 0.1101 0.0043 0.0986 0.1123 0.0400 0.0312 0.0244 0.0496 0.0640 0.0802 0.0137 0.0549 0.0206 0.0483 0.0538 0.0754 0.0386 0.0335 0.0340 0.0125 1 0.1167 0.0058 0.0539 0.0767 0.0345 0.0863 0.0253 0.0283 0.0631 0.1138 0.0296 0.0464 0.0401 0.0471 0.0498 0.0718 0.0366 0.0172 0.0294 0.0274 2 0.0343 0.0018 0.0683 0.0835 0.0043 0.3385 0.0132 0.0027 0.1094 0.0134 0.0065 0.0834 0.0238 0.0668 0.0751 0.0389 0.0242 0.0047 0.0009 0.0063 3 0.2258 0.0344 0.0091 0.0018 0.1385 0.0117 0.0044 0.1050 0.0054 0.0620 0.0146 0.0028 0.1042 0.0029 0.0003 0.0282 0.0104 0.1706 0.0008 0.0672 4 0.0413 0.0031 0.4502 0.0622 0.0002 0.0186 0.0187 0.0030 0.1225 0.0036 0.0001 0.0692 0.0097 0.0399 0.0409 0.0545 0.0567 0.0036 0.0007 0.0010 5 0.1528 0.0165 0.0052 0.0352 0.0779 0.0909 0.0331 0.0760 0.0193 0.1085 0.0183 0.0184 0.0002 0.0053 0.0515 0.0388 0.0384 0.1421 0.0109 0.0606 6 0.0353 0.0086 0.0002 0.0000 0.0449 0.0034 0.0051 0.2999 0.0022 0.2013 0.0108 0.0001 0.0082 0.0007 0.0002 0.0043 0.0090 0.3551 0.0007 0.0101 7 0.0341 0.0082 0.0128 0.0357 0.1156 0.0119 0.0102 0.2067 0.0208 0.1362 0.0392 0.0045 0.0005 0.0125 0.0568 0.0180 0.0335 0.1994 0.0132 0.0302 8 0.0562 0.0369 0.0024 0.0082 0.0908 0.0090 0.0014 0.2127 0.0004 0.1962 0.0382 0.0202 0.0011 0.0116 0.0006 0.0211 0.0561 0.2231 0.0048 0.0089 9 0.0686 0.0257 0.0893 0.0321 0.0482 0.1062 0.0792 0.0415 0.0115 0.0688 0.0224 0.0344 0.0449 0.0124 0.0416 0.0787 0.0778 0.0714 0.0350 0.0103 10 0.1143 0.0288 0.0705 0.0198 0.0084 0.1275 0.0189 0.0725 0.0124 0.0464 0.0155 0.0395 0.1155 0.0148 0.0174 0.0826 0.0944 0.0826 0.0039 0.0144 11 0.0896 0.0119 0.0493 0.0153 0.0264 0.2377 0.0593 0.0176 0.0088 0.0278 0.0236 0.0651 0.0997 0.0145 0.0174 0.0880 0.0521 0.0687 0.0009 0.0261 12 0.0692 0.0112 0.0884 0.0490 0.0147 0.1935 0.0373 0.0406 0.0178 0.0673 0.0196 0.0463 0.0739 0.0201 0.0229 0.0733 0.0527 0.0556 0.0076 0.0390 CLUSTER 9022 9 13 2 FROM 9022.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 44.00 DMECUT 1.40 PSEUDOCOUNT 0.2000 LINEARFIT -5.30698 0.07626 0.49991 1.00000 COVARWEIGHT 0.00000 PARADIGM 1hgx A 19 ANGLES 0 -64.27 -38.09 179.71 1 -64.43 -42.48 177.66 2 -63.19 -36.04 179.14 3 -63.19 -47.61 178.61 4 -58.80 -44.71 177.37 5 -65.69 -42.58 175.87 6 -60.88 -35.98 178.15 7 -63.74 -46.43 178.32 8 -63.32 -32.13 178.76 PROFILE 0 0.0804 0.0107 0.0610 0.0784 0.0370 0.0406 0.0209 0.0621 0.0640 0.1117 0.0259 0.0416 0.0412 0.0443 0.0559 0.0615 0.0541 0.0662 0.0130 0.0293 1 0.0940 0.0067 0.0908 0.1451 0.0147 0.0400 0.0190 0.0294 0.0910 0.0554 0.0117 0.0487 0.0436 0.0678 0.0666 0.0687 0.0490 0.0377 0.0062 0.0140 2 0.1058 0.0091 0.0723 0.1369 0.0271 0.0359 0.0216 0.0463 0.0804 0.0773 0.0193 0.0371 0.0200 0.0654 0.0638 0.0512 0.0472 0.0499 0.0102 0.0232 3 0.1083 0.0175 0.0273 0.0582 0.0585 0.0242 0.0149 0.1033 0.0448 0.1750 0.0369 0.0187 0.0059 0.0367 0.0449 0.0301 0.0402 0.0980 0.0194 0.0373 4 0.0964 0.0114 0.0451 0.0900 0.0284 0.0280 0.0177 0.0785 0.0828 0.1282 0.0285 0.0342 0.0072 0.0581 0.0727 0.0401 0.0398 0.0751 0.0114 0.0263 5 0.1110 0.0073 0.0752 0.1363 0.0155 0.0317 0.0217 0.0313 0.1111 0.0604 0.0138 0.0512 0.0117 0.0776 0.0885 0.0561 0.0460 0.0325 0.0061 0.0151 6 0.1207 0.0123 0.0323 0.0757 0.0510 0.0242 0.0219 0.0824 0.0645 0.1460 0.0326 0.0254 0.0047 0.0467 0.0576 0.0381 0.0403 0.0693 0.0172 0.0372 7 0.1063 0.0208 0.0164 0.0437 0.0627 0.0187 0.0133 0.1183 0.0404 0.2134 0.0417 0.0183 0.0024 0.0292 0.0393 0.0291 0.0314 0.0986 0.0168 0.0390 8 0.0992 0.0095 0.0591 0.1148 0.0186 0.0313 0.0220 0.0465 0.1084 0.0923 0.0193 0.0478 0.0066 0.0676 0.0894 0.0541 0.0408 0.0463 0.0065 0.0199 9 0.1140 0.0085 0.0602 0.1224 0.0227 0.0308 0.0235 0.0386 0.1068 0.0782 0.0175 0.0458 0.0074 0.0672 0.0813 0.0596 0.0453 0.0381 0.0086 0.0236 10 0.1133 0.0166 0.0228 0.0529 0.0558 0.0201 0.0234 0.0918 0.0560 0.1861 0.0362 0.0254 0.0035 0.0384 0.0450 0.0398 0.0354 0.0780 0.0155 0.0441 11 0.0885 0.0155 0.0344 0.0649 0.0436 0.0616 0.0218 0.0715 0.0769 0.1449 0.0294 0.0404 0.0098 0.0460 0.0596 0.0460 0.0367 0.0646 0.0106 0.0334 12 0.0960 0.0082 0.0654 0.1065 0.0176 0.0659 0.0229 0.0339 0.1059 0.0641 0.0155 0.0559 0.0247 0.0647 0.0766 0.0675 0.0458 0.0392 0.0055 0.0184 CLUSTER 9024 9 13 2 FROM 9024.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -21.08576 0.09665 0.42828 1.00001 COVARWEIGHT 0.00000 PARADIGM 1nif _ 235 ANGLES 0 -160.68 172.89 176.51 1 -123.58 147.79 175.75 2 -53.00 131.00 -177.67 3 101.51 -14.05 179.29 4 -85.17 138.99 175.44 5 -93.93 121.31 -177.86 6 -116.47 131.09 176.43 7 -105.53 121.44 176.28 8 -109.96 114.63 -179.96 PROFILE 0 0.0779 0.0102 0.0322 0.0275 0.0755 0.0695 0.0172 0.0872 0.0528 0.1443 0.0400 0.0136 0.0345 0.0307 0.0461 0.0421 0.0595 0.1104 0.0013 0.0276 1 0.0469 0.0003 0.0545 0.0796 0.0223 0.0656 0.0328 0.0345 0.0643 0.0498 0.0234 0.0537 0.0662 0.0419 0.0685 0.0858 0.1046 0.0799 0.0008 0.0247 2 0.0716 0.0220 0.0011 0.0100 0.0716 0.0232 0.0009 0.1691 0.0087 0.3110 0.0522 0.0001 0.0098 0.0062 0.0009 0.0033 0.0070 0.2029 0.0036 0.0249 3 0.0618 0.0037 0.0243 0.1115 0.0035 0.0312 0.0306 0.0059 0.1882 0.0309 0.0043 0.0558 0.1055 0.0656 0.1378 0.0660 0.0435 0.0207 0.0010 0.0083 4 0.1197 0.0049 0.0186 0.1250 0.0031 0.0134 0.0125 0.0441 0.0978 0.0403 0.0073 0.0150 0.2712 0.0300 0.0295 0.0246 0.0274 0.1090 0.0002 0.0065 5 0.0121 0.0003 0.0422 0.0065 0.0006 0.8045 0.0023 0.0000 0.0123 0.0038 0.0043 0.0730 0.0006 0.0088 0.0113 0.0096 0.0068 0.0000 0.0005 0.0005 6 0.0253 0.0036 0.3905 0.1570 0.0034 0.0433 0.0042 0.0093 0.0244 0.0027 0.0227 0.0209 0.0007 0.1220 0.0089 0.0592 0.0807 0.0195 0.0014 0.0004 7 0.0454 0.0092 0.0310 0.0914 0.0166 0.0071 0.0127 0.1068 0.0833 0.0570 0.0159 0.0159 0.0214 0.0525 0.0636 0.0734 0.1403 0.1155 0.0127 0.0283 8 0.0469 0.0119 0.0028 0.0008 0.0561 0.0140 0.0004 0.1827 0.0057 0.2315 0.0102 0.0016 0.0009 0.0031 0.0198 0.0051 0.0256 0.3466 0.0056 0.0286 9 0.0380 0.0039 0.0292 0.1503 0.0349 0.0222 0.0269 0.0647 0.0367 0.1027 0.0278 0.0238 0.0108 0.0214 0.0563 0.0808 0.1524 0.0731 0.0093 0.0350 10 0.0555 0.0043 0.0006 0.0038 0.1425 0.0119 0.0005 0.2037 0.0004 0.1615 0.0250 0.0040 0.0324 0.0026 0.0007 0.0140 0.0227 0.2724 0.0096 0.0318 11 0.0320 0.0023 0.0621 0.0937 0.0235 0.0461 0.0168 0.0509 0.0804 0.0793 0.0116 0.0376 0.0826 0.0544 0.0578 0.0698 0.1218 0.0606 0.0012 0.0157 12 0.0538 0.0878 0.0667 0.0488 0.0641 0.0801 0.0044 0.0865 0.0280 0.0620 0.0294 0.0582 0.0621 0.0157 0.0155 0.0466 0.0403 0.1182 0.0042 0.0276 CLUSTER 9029 9 13 2 FROM 9029.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 97.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -9.46410 0.04490 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1lcp A 201 ANGLES 0 -131.15 112.22 177.83 1 -91.53 89.11 -176.40 2 -67.55 125.73 179.91 3 -81.90 168.52 178.88 4 -48.66 -37.17 179.40 5 -60.98 -37.88 178.94 6 -70.14 -43.20 179.80 7 -57.63 -38.75 178.78 8 -67.92 -45.44 178.80 PROFILE 0 0.0542 0.0089 0.0984 0.0938 0.0500 0.0959 0.0261 0.0305 0.1162 0.0689 0.0159 0.0385 0.0183 0.0373 0.0601 0.0693 0.0362 0.0328 0.0166 0.0321 1 0.0602 0.0135 0.1141 0.0453 0.0365 0.0862 0.0222 0.0499 0.1052 0.0527 0.0066 0.0461 0.0533 0.0507 0.0636 0.0453 0.0438 0.0588 0.0006 0.0454 2 0.0548 0.0096 0.0147 0.0477 0.0452 0.0632 0.0219 0.0735 0.1162 0.0726 0.0125 0.0157 0.0310 0.0444 0.1080 0.0296 0.0515 0.1137 0.0210 0.0531 3 0.0601 0.0082 0.0490 0.0928 0.0522 0.0114 0.0180 0.0425 0.0976 0.0430 0.0068 0.0400 0.1087 0.0388 0.0630 0.0595 0.0861 0.0676 0.0136 0.0411 4 0.0186 0.0193 0.0037 0.0198 0.0808 0.0005 0.0003 0.1545 0.0032 0.3122 0.0636 0.0038 0.0820 0.0008 0.0009 0.0064 0.0014 0.1608 0.0390 0.0287 5 0.0216 0.0016 0.1318 0.0294 0.0005 0.0234 0.0231 0.0032 0.0186 0.0044 0.0002 0.0788 0.0588 0.0132 0.0186 0.2735 0.2934 0.0035 0.0000 0.0025 6 0.0900 0.0002 0.1028 0.1490 0.0259 0.0270 0.0103 0.0327 0.1118 0.0656 0.0157 0.0172 0.1197 0.0367 0.0774 0.0469 0.0224 0.0357 0.0047 0.0082 7 0.0925 0.0006 0.1614 0.4079 0.0026 0.0225 0.0079 0.0053 0.1039 0.0046 0.0007 0.0225 0.0111 0.0535 0.0158 0.0587 0.0191 0.0057 0.0003 0.0033 8 0.0546 0.0005 0.1578 0.3194 0.0033 0.0155 0.0156 0.0147 0.0451 0.0269 0.0123 0.0625 0.0017 0.1384 0.0129 0.0353 0.0412 0.0218 0.0176 0.0031 9 0.0748 0.0195 0.0001 0.0228 0.0719 0.0007 0.0052 0.2010 0.0240 0.2578 0.0700 0.0011 0.0010 0.0066 0.0215 0.0068 0.0069 0.1226 0.0650 0.0209 10 0.0894 0.0045 0.0692 0.1440 0.0115 0.0133 0.0119 0.0415 0.1635 0.0761 0.0273 0.0553 0.0008 0.0925 0.0837 0.0306 0.0283 0.0365 0.0125 0.0076 11 0.1322 0.0007 0.0358 0.1617 0.0108 0.0232 0.0150 0.0171 0.1545 0.0248 0.0089 0.0317 0.0077 0.0885 0.1344 0.0495 0.0399 0.0277 0.0054 0.0305 12 0.0428 0.0140 0.0144 0.0224 0.0835 0.0126 0.0160 0.1402 0.0170 0.3272 0.0864 0.0043 0.0009 0.0193 0.0250 0.0095 0.0077 0.0825 0.0107 0.0636 CLUSTER 9055 9 13 2 FROM 9055.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 2.56 PSEUDOCOUNT 0.2000 LINEARFIT -18.74335 0.09037 0.42752 1.00000 COVARWEIGHT 0.00000 PARADIGM 1nif _ 236 ANGLES 0 -123.58 147.79 175.75 1 -53.00 131.00 -177.67 2 101.51 -14.05 179.29 3 -85.17 138.99 175.44 4 -93.93 121.31 -177.86 5 -116.47 131.09 176.43 6 -105.53 121.44 176.28 7 -109.96 114.63 -179.96 8 -92.09 134.24 -177.48 PROFILE 0 0.0400 0.0007 0.0551 0.0813 0.0198 0.1047 0.0270 0.0397 0.0566 0.0471 0.0328 0.0437 0.0781 0.0411 0.0585 0.0839 0.0851 0.0762 0.0011 0.0276 1 0.0669 0.0151 0.0010 0.0122 0.0633 0.0204 0.0024 0.1870 0.0128 0.2921 0.0406 0.0073 0.0092 0.0054 0.0015 0.0060 0.0186 0.2031 0.0037 0.0315 2 0.0600 0.0049 0.0246 0.1048 0.0157 0.0491 0.0275 0.0094 0.1821 0.0294 0.0048 0.0534 0.0722 0.0666 0.1332 0.0826 0.0475 0.0199 0.0030 0.0092 3 0.1132 0.0041 0.0359 0.1148 0.0033 0.0105 0.0139 0.0530 0.0783 0.0385 0.0071 0.0161 0.2523 0.0299 0.0310 0.0418 0.0315 0.1118 0.0002 0.0129 4 0.0121 0.0005 0.0374 0.0086 0.0006 0.8117 0.0044 0.0000 0.0126 0.0040 0.0036 0.0671 0.0025 0.0083 0.0102 0.0095 0.0058 0.0000 0.0005 0.0007 5 0.0472 0.0056 0.3592 0.1536 0.0039 0.0330 0.0051 0.0069 0.0297 0.0102 0.0264 0.0307 0.0005 0.1092 0.0139 0.0681 0.0775 0.0171 0.0013 0.0008 6 0.0417 0.0081 0.0235 0.0971 0.0197 0.0060 0.0128 0.0993 0.0892 0.0465 0.0231 0.0145 0.0320 0.0480 0.0547 0.0790 0.1528 0.1166 0.0120 0.0237 7 0.0580 0.0117 0.0027 0.0008 0.0760 0.0130 0.0007 0.1719 0.0094 0.1886 0.0090 0.0014 0.0008 0.0030 0.0183 0.0049 0.0159 0.3688 0.0059 0.0393 8 0.0295 0.0036 0.0337 0.1403 0.0328 0.0160 0.0259 0.0687 0.0498 0.0972 0.0209 0.0246 0.0043 0.0224 0.0690 0.0797 0.1506 0.0833 0.0082 0.0395 9 0.0609 0.0080 0.0006 0.0027 0.1550 0.0106 0.0054 0.1994 0.0011 0.1698 0.0221 0.0104 0.0169 0.0021 0.0058 0.0084 0.0189 0.2526 0.0079 0.0413 10 0.0364 0.0026 0.0567 0.0942 0.0244 0.0139 0.0160 0.0507 0.0675 0.0816 0.0162 0.0351 0.0948 0.0540 0.0779 0.0680 0.1284 0.0628 0.0011 0.0177 11 0.0629 0.1013 0.0498 0.0364 0.0663 0.0839 0.0040 0.0877 0.0267 0.0519 0.0146 0.0507 0.0639 0.0118 0.0337 0.0378 0.0414 0.1314 0.0058 0.0381 12 0.0587 0.0113 0.0540 0.0605 0.0231 0.1059 0.0233 0.0377 0.0844 0.0393 0.0111 0.0514 0.0550 0.0269 0.0791 0.0795 0.1038 0.0619 0.0022 0.0309 CLUSTER 9073 9 13 2 FROM 9073.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 72.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -34.55373 0.15411 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1ars _ 306 ANGLES 0 -64.90 -45.44 179.62 1 -62.91 -40.06 178.81 2 -63.67 -44.31 -179.43 3 -63.28 -39.37 -179.45 4 -69.13 -28.71 179.95 5 -86.71 -11.12 -179.67 6 -91.24 109.75 -179.30 7 -72.75 -4.32 176.93 8 -73.06 -18.53 176.90 PROFILE 0 0.1145 0.0028 0.0555 0.1076 0.0566 0.0316 0.0048 0.0929 0.0798 0.0891 0.0093 0.0459 0.0023 0.1432 0.0528 0.0198 0.0175 0.0397 0.0102 0.0243 1 0.1661 0.0090 0.0525 0.0325 0.0870 0.0239 0.0112 0.0710 0.0201 0.1797 0.0495 0.0073 0.0007 0.0189 0.0163 0.0586 0.0613 0.0926 0.0031 0.0384 2 0.0736 0.0020 0.0027 0.0208 0.0917 0.0129 0.0091 0.0808 0.0398 0.2206 0.0509 0.0132 0.0075 0.0494 0.0274 0.0201 0.0702 0.1163 0.0404 0.0504 3 0.1131 0.0023 0.1166 0.1104 0.0081 0.0225 0.0215 0.0087 0.1287 0.0263 0.0067 0.0770 0.0040 0.0695 0.0924 0.0895 0.0458 0.0327 0.0000 0.0242 4 0.1584 0.0040 0.0181 0.1242 0.0632 0.0183 0.0046 0.0729 0.0397 0.1333 0.0444 0.0531 0.0009 0.0328 0.0488 0.0433 0.0187 0.0699 0.0080 0.0435 5 0.0753 0.0007 0.0005 0.0026 0.1626 0.0027 0.0010 0.0933 0.0200 0.3030 0.0448 0.0015 0.0005 0.0010 0.0020 0.0080 0.0108 0.1366 0.0745 0.0584 6 0.1199 0.0000 0.0150 0.0508 0.0351 0.0258 0.0193 0.0277 0.1393 0.1291 0.0142 0.0544 0.0005 0.0463 0.1117 0.0399 0.0723 0.0849 0.0003 0.0135 7 0.1770 0.0003 0.0550 0.0872 0.0000 0.0180 0.0131 0.0022 0.1898 0.0251 0.0043 0.1038 0.0105 0.0928 0.0686 0.0817 0.0578 0.0101 0.0000 0.0028 8 0.0150 0.0000 0.2272 0.0486 0.0442 0.0065 0.1941 0.0014 0.0241 0.0040 0.0002 0.2475 0.0000 0.0091 0.0084 0.0961 0.0160 0.0156 0.0012 0.0408 9 0.0297 0.0003 0.0822 0.0621 0.0000 0.0166 0.0053 0.0047 0.0454 0.0051 0.0008 0.0185 0.6009 0.0315 0.0180 0.0595 0.0124 0.0055 0.0000 0.0018 10 0.1204 0.0000 0.1802 0.2306 0.0015 0.0241 0.0134 0.0108 0.0427 0.0249 0.0023 0.0366 0.0018 0.0705 0.0507 0.0780 0.0779 0.0258 0.0015 0.0065 11 0.0373 0.0021 0.0072 0.0003 0.1617 0.0060 0.0454 0.1014 0.0149 0.1957 0.0130 0.0403 0.0250 0.0020 0.0358 0.0298 0.0378 0.1512 0.0149 0.0781 12 0.0783 0.0005 0.0171 0.0295 0.0357 0.0093 0.0009 0.0420 0.1088 0.1088 0.0491 0.0320 0.0213 0.1321 0.1519 0.0601 0.0248 0.0418 0.0262 0.0298 CLUSTER 9102 9 13 2 FROM 9102.2.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 94.00 DMECUT 2.42 PSEUDOCOUNT 0.2000 LINEARFIT -27.78008 0.12520 0.46372 1.00186 COVARWEIGHT 0.00000 PARADIGM 1gcb _ 241 ANGLES 0 -81.74 -179.97 -179.77 1 -58.73 -22.96 -178.92 2 -89.18 19.24 179.66 3 61.77 22.37 179.58 4 -100.39 130.56 -179.44 5 -82.91 138.42 -179.37 6 -138.65 159.67 179.45 7 -135.79 130.48 179.21 8 -123.22 130.02 177.69 PROFILE 0 0.0389 0.0245 0.0056 0.0572 0.1391 0.0347 0.0205 0.1181 0.0103 0.1288 0.0104 0.0069 0.0004 0.0132 0.0321 0.0221 0.0284 0.1736 0.0361 0.0991 1 0.0539 0.0118 0.0000 0.0227 0.0812 0.0009 0.0240 0.0850 0.0839 0.1432 0.0658 0.0210 0.0049 0.0240 0.0540 0.0085 0.0986 0.1509 0.0050 0.0605 2 0.0264 0.0200 0.3232 0.0106 0.0748 0.0317 0.0301 0.0034 0.0283 0.0953 0.0057 0.0842 0.0002 0.0527 0.0067 0.0986 0.0705 0.0088 0.0028 0.0257 3 0.1199 0.0000 0.0419 0.0918 0.0231 0.0119 0.0094 0.0168 0.1340 0.0119 0.0072 0.0714 0.1964 0.0261 0.0512 0.1012 0.0417 0.0169 0.0099 0.0172 4 0.0305 0.0000 0.3999 0.0430 0.0184 0.0294 0.0118 0.0040 0.0508 0.0221 0.0000 0.2224 0.0004 0.0313 0.0181 0.0511 0.0217 0.0197 0.0010 0.0245 5 0.0021 0.0119 0.0059 0.0027 0.0000 0.9391 0.0020 0.0002 0.0015 0.0007 0.0000 0.0150 0.0000 0.0000 0.0099 0.0051 0.0015 0.0000 0.0000 0.0025 6 0.0361 0.0000 0.0415 0.1101 0.0117 0.0179 0.0211 0.0053 0.1455 0.0261 0.0024 0.1621 0.0000 0.0650 0.0926 0.1014 0.1103 0.0067 0.0000 0.0440 7 0.0147 0.0054 0.0201 0.0668 0.0319 0.0028 0.0009 0.0985 0.0567 0.2098 0.0427 0.0040 0.1124 0.0140 0.0467 0.0354 0.0856 0.1118 0.0294 0.0106 8 0.0267 0.0000 0.0155 0.0083 0.0845 0.0060 0.0537 0.0980 0.0606 0.1770 0.0172 0.0000 0.0000 0.0469 0.0369 0.0065 0.0311 0.1520 0.0010 0.1780 9 0.0757 0.0035 0.0099 0.0461 0.0411 0.0469 0.0134 0.1334 0.0269 0.0423 0.0018 0.0238 0.0653 0.0449 0.0872 0.0466 0.1121 0.1120 0.0017 0.0655 10 0.0487 0.0021 0.0153 0.0133 0.0758 0.0517 0.0094 0.1451 0.0317 0.1293 0.0119 0.0126 0.0147 0.0237 0.0236 0.0189 0.0376 0.2185 0.0000 0.1159 11 0.0133 0.0026 0.0943 0.1014 0.0028 0.1098 0.0568 0.0230 0.0669 0.0434 0.0012 0.0676 0.0542 0.0584 0.0963 0.0710 0.0386 0.0136 0.0171 0.0678 12 0.0532 0.0021 0.0748 0.0526 0.0751 0.1267 0.0173 0.0424 0.0442 0.0846 0.0059 0.0452 0.0496 0.0284 0.0146 0.0797 0.0293 0.1315 0.0040 0.0387 CLUSTER 9128 9 13 2 FROM 9128.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 2.56 PSEUDOCOUNT 0.2000 LINEARFIT -21.24024 0.10190 0.42852 1.00000 COVARWEIGHT 0.00000 PARADIGM 1eft _ 247 ANGLES 0 -160.68 172.89 176.51 1 -123.58 147.79 175.75 2 -53.00 131.00 -177.67 3 101.51 -14.05 179.29 4 -85.17 138.99 175.44 5 -93.93 121.31 -177.86 6 -116.47 131.09 176.43 7 -105.53 121.44 176.28 8 -109.96 114.63 -179.96 PROFILE 0 0.0769 0.0087 0.0297 0.0372 0.0686 0.0690 0.0213 0.0894 0.0511 0.1400 0.0377 0.0198 0.0338 0.0331 0.0467 0.0412 0.0558 0.1085 0.0030 0.0284 1 0.0442 0.0005 0.0567 0.0868 0.0206 0.0734 0.0301 0.0390 0.0687 0.0500 0.0199 0.0496 0.0667 0.0433 0.0616 0.0845 0.0952 0.0825 0.0017 0.0249 2 0.0662 0.0222 0.0009 0.0105 0.0611 0.0205 0.0026 0.1912 0.0132 0.3017 0.0452 0.0001 0.0095 0.0054 0.0017 0.0033 0.0088 0.2042 0.0040 0.0277 3 0.0598 0.0047 0.0283 0.1072 0.0173 0.0337 0.0302 0.0093 0.1773 0.0325 0.0045 0.0491 0.1069 0.0692 0.1242 0.0676 0.0437 0.0204 0.0031 0.0112 4 0.1213 0.0043 0.0269 0.1164 0.0034 0.0131 0.0147 0.0515 0.0903 0.0389 0.0091 0.0150 0.2539 0.0275 0.0269 0.0288 0.0292 0.1119 0.0002 0.0168 5 0.0107 0.0003 0.0416 0.0080 0.0005 0.8061 0.0029 0.0000 0.0118 0.0035 0.0036 0.0745 0.0016 0.0092 0.0100 0.0091 0.0057 0.0000 0.0005 0.0006 6 0.0302 0.0044 0.3871 0.1574 0.0033 0.0395 0.0047 0.0077 0.0269 0.0029 0.0242 0.0225 0.0005 0.1116 0.0082 0.0638 0.0830 0.0202 0.0011 0.0006 7 0.0449 0.0075 0.0260 0.0931 0.0228 0.0066 0.0132 0.1058 0.0832 0.0577 0.0172 0.0155 0.0246 0.0537 0.0581 0.0754 0.1502 0.1060 0.0108 0.0277 8 0.0473 0.0133 0.0023 0.0007 0.0596 0.0123 0.0005 0.1889 0.0091 0.2207 0.0098 0.0013 0.0009 0.0030 0.0167 0.0047 0.0244 0.3524 0.0045 0.0277 9 0.0377 0.0040 0.0310 0.1387 0.0372 0.0186 0.0297 0.0624 0.0463 0.0931 0.0232 0.0240 0.0136 0.0219 0.0623 0.0782 0.1551 0.0755 0.0123 0.0353 10 0.0549 0.0071 0.0005 0.0048 0.1416 0.0103 0.0006 0.1878 0.0076 0.1702 0.0230 0.0035 0.0274 0.0029 0.0015 0.0128 0.0262 0.2601 0.0088 0.0484 11 0.0315 0.0023 0.0691 0.0968 0.0263 0.0450 0.0153 0.0549 0.0769 0.0727 0.0114 0.0360 0.0797 0.0537 0.0629 0.0659 0.1179 0.0638 0.0010 0.0168 12 0.0531 0.1009 0.0646 0.0490 0.0617 0.0766 0.0042 0.0775 0.0344 0.0593 0.0261 0.0494 0.0672 0.0141 0.0283 0.0488 0.0386 0.1059 0.0071 0.0335 CLUSTER 9164 9 13 2 FROM 9164.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 82.00 DMECUT 2.46 PSEUDOCOUNT 0.2000 LINEARFIT -20.34641 0.10889 0.43510 1.00000 COVARWEIGHT 0.00000 PARADIGM 2blt A 31 ANGLES 0 -131.83 132.57 176.27 1 -116.03 127.03 177.93 2 -102.45 123.39 -174.99 3 -144.77 104.68 -179.15 4 52.11 61.53 179.30 5 69.62 7.56 179.12 6 -119.12 112.29 176.32 7 -75.29 138.28 178.67 8 -121.54 127.19 179.88 PROFILE 0 0.0516 0.0053 0.0246 0.0229 0.0191 0.1098 0.0273 0.0666 0.0911 0.0456 0.0358 0.0309 0.0499 0.0261 0.0822 0.0714 0.1164 0.0831 0.0001 0.0401 1 0.0925 0.0061 0.0222 0.0226 0.0652 0.0749 0.0008 0.0975 0.0310 0.1377 0.0224 0.0204 0.0060 0.0206 0.0441 0.0472 0.0387 0.2225 0.0062 0.0213 2 0.0611 0.0354 0.0194 0.0393 0.0825 0.0259 0.0181 0.0403 0.0922 0.0628 0.0075 0.0133 0.0250 0.0418 0.0821 0.0493 0.1125 0.0645 0.0166 0.1102 3 0.0753 0.0222 0.0000 0.0276 0.1069 0.0403 0.0313 0.1403 0.0237 0.0836 0.0149 0.0026 0.0126 0.0188 0.0133 0.0074 0.0611 0.2290 0.0278 0.0612 4 0.0522 0.0416 0.0120 0.0554 0.0446 0.0119 0.0095 0.0969 0.1137 0.0582 0.0174 0.0124 0.0004 0.0363 0.0397 0.0614 0.0660 0.2045 0.0155 0.0502 5 0.0349 0.0123 0.0172 0.0273 0.0366 0.0056 0.0324 0.1325 0.0918 0.0863 0.0105 0.0216 0.0012 0.0611 0.0488 0.0446 0.0095 0.1958 0.0055 0.1246 6 0.0093 0.0002 0.2354 0.0629 0.0000 0.1254 0.0121 0.0000 0.0715 0.0044 0.0008 0.3672 0.0009 0.0531 0.0240 0.0287 0.0014 0.0000 0.0000 0.0025 7 0.0052 0.0000 0.0914 0.0299 0.0004 0.7633 0.0016 0.0011 0.0097 0.0021 0.0004 0.0505 0.0013 0.0077 0.0038 0.0256 0.0059 0.0000 0.0000 0.0002 8 0.0203 0.0049 0.0387 0.1303 0.0012 0.0026 0.0050 0.0283 0.3548 0.0064 0.0053 0.0146 0.0000 0.0885 0.1321 0.0256 0.0516 0.0884 0.0000 0.0014 9 0.0313 0.0280 0.0414 0.0759 0.0411 0.0031 0.0014 0.1621 0.0634 0.1365 0.0319 0.0137 0.0646 0.0295 0.0297 0.0161 0.0445 0.1160 0.0601 0.0095 10 0.0329 0.0088 0.0002 0.0060 0.0680 0.0051 0.0305 0.0978 0.0538 0.1171 0.0203 0.0043 0.0011 0.0357 0.0290 0.0255 0.0796 0.1600 0.0181 0.2060 11 0.0514 0.0351 0.0708 0.1205 0.0286 0.0694 0.0167 0.0464 0.0749 0.0727 0.0027 0.0208 0.0644 0.0453 0.0374 0.0447 0.0959 0.0404 0.0362 0.0257 12 0.0826 0.0350 0.0610 0.0574 0.0396 0.0522 0.0173 0.0525 0.0384 0.1235 0.0238 0.0144 0.0126 0.0320 0.0474 0.0657 0.0449 0.1398 0.0330 0.0267 CLUSTER 9174 9 13 2 FROM 9174.2.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 100.00 DMECUT 2.52 PSEUDOCOUNT 0.2000 LINEARFIT -7.33133 0.06493 0.49990 1.00000 COVARWEIGHT 0.00000 PARADIGM 1hmt _ 101 ANGLES 0 -146.39 150.02 166.30 1 -141.24 149.00 177.88 2 -116.28 137.25 175.79 3 -120.96 106.89 -174.38 4 -112.30 129.11 177.99 5 -114.12 129.10 178.57 6 -134.07 150.38 174.78 7 -103.23 126.77 -178.79 8 -135.15 115.71 177.69 PROFILE 0 0.0628 0.0090 0.0872 0.0700 0.0131 0.1922 0.0196 0.0230 0.0715 0.0240 0.0134 0.0760 0.0575 0.0356 0.0432 0.0888 0.0613 0.0314 0.0018 0.0184 1 0.0514 0.0165 0.0882 0.0756 0.0288 0.1500 0.0311 0.0243 0.0765 0.0299 0.0099 0.0595 0.0293 0.0519 0.0484 0.0771 0.0572 0.0430 0.0031 0.0480 2 0.0493 0.0089 0.0510 0.0859 0.0162 0.0614 0.0375 0.0284 0.0819 0.0349 0.0132 0.0564 0.0615 0.0444 0.0612 0.0892 0.1085 0.0610 0.0116 0.0377 3 0.0564 0.0159 0.0089 0.0081 0.1069 0.0344 0.0185 0.1301 0.0143 0.1470 0.0262 0.0109 0.0255 0.0168 0.0096 0.0211 0.0394 0.1853 0.0208 0.1039 4 0.0412 0.0154 0.0403 0.0989 0.0187 0.0232 0.0364 0.0470 0.0829 0.0512 0.0158 0.0394 0.0223 0.0565 0.0777 0.0779 0.1335 0.0776 0.0051 0.0391 5 0.0444 0.0265 0.0003 0.0033 0.1369 0.0277 0.0029 0.1700 0.0044 0.2052 0.0313 0.0029 0.0014 0.0023 0.0044 0.0076 0.0149 0.2346 0.0108 0.0682 6 0.0506 0.0130 0.0473 0.0895 0.0245 0.0376 0.0281 0.0439 0.0675 0.0430 0.0157 0.0473 0.0184 0.0531 0.0828 0.0850 0.1348 0.0753 0.0090 0.0338 7 0.0650 0.0550 0.0009 0.0058 0.1137 0.0362 0.0034 0.1640 0.0037 0.1438 0.0320 0.0027 0.0036 0.0023 0.0027 0.0134 0.0244 0.2276 0.0424 0.0574 8 0.0391 0.0107 0.0379 0.0827 0.0321 0.0214 0.0265 0.0500 0.0929 0.0536 0.0143 0.0429 0.0248 0.0477 0.0822 0.0781 0.1224 0.0808 0.0176 0.0424 9 0.0818 0.0285 0.0547 0.0243 0.0720 0.0528 0.0255 0.0748 0.0312 0.1032 0.0217 0.0419 0.0370 0.0156 0.0238 0.0596 0.0585 0.1293 0.0134 0.0503 10 0.0635 0.0095 0.0817 0.0779 0.0126 0.0392 0.0258 0.0316 0.0830 0.0400 0.0107 0.0597 0.0957 0.0386 0.0599 0.0933 0.0980 0.0469 0.0123 0.0202 11 0.0643 0.0145 0.1313 0.0604 0.0189 0.1321 0.0248 0.0193 0.0532 0.0263 0.0071 0.0961 0.0533 0.0353 0.0388 0.0981 0.0623 0.0347 0.0096 0.0196 12 0.0702 0.0129 0.0899 0.0675 0.0191 0.1579 0.0170 0.0216 0.0566 0.0355 0.0070 0.0737 0.0627 0.0393 0.0383 0.0895 0.0702 0.0431 0.0101 0.0179 CLUSTER 9175 9 13 2 FROM 9175.3.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 61.00 DMECUT 2.16 PSEUDOCOUNT 0.2000 LINEARFIT -8.85040 0.05739 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 1tpl A 19 ANGLES 0 -71.08 143.10 -177.64 1 -76.78 171.19 -178.30 2 -53.57 -56.05 -179.22 3 -52.91 -42.20 178.74 4 -67.72 -40.77 177.53 5 -62.05 -36.03 179.57 6 -62.47 -48.17 177.65 7 -51.20 -54.91 -179.78 8 -56.15 -40.94 -179.10 PROFILE 0 0.0652 0.0081 0.0465 0.0653 0.0297 0.0894 0.0240 0.0390 0.0859 0.0829 0.0259 0.0380 0.0503 0.0393 0.0768 0.0703 0.0589 0.0634 0.0115 0.0297 1 0.0513 0.0068 0.0673 0.0773 0.0234 0.1409 0.0259 0.0248 0.0834 0.0497 0.0112 0.0658 0.0632 0.0454 0.0592 0.0697 0.0635 0.0369 0.0072 0.0273 2 0.0495 0.0234 0.0047 0.0106 0.0711 0.0195 0.0063 0.1506 0.0194 0.2759 0.0636 0.0057 0.0365 0.0085 0.0158 0.0189 0.0316 0.1298 0.0276 0.0310 3 0.0266 0.0036 0.1129 0.0383 0.0019 0.0365 0.0110 0.0036 0.0354 0.0111 0.0030 0.0694 0.0965 0.0124 0.0195 0.2574 0.2517 0.0057 0.0015 0.0022 4 0.0851 0.0048 0.0832 0.1296 0.0250 0.0247 0.0158 0.0352 0.0829 0.0839 0.0137 0.0230 0.1285 0.0458 0.0643 0.0430 0.0280 0.0528 0.0075 0.0229 5 0.1027 0.0028 0.1293 0.2671 0.0061 0.0314 0.0153 0.0109 0.0877 0.0158 0.0042 0.0440 0.0190 0.0639 0.0478 0.0834 0.0407 0.0198 0.0019 0.0064 6 0.0670 0.0072 0.1558 0.2794 0.0101 0.0165 0.0166 0.0201 0.0483 0.0387 0.0121 0.0271 0.0049 0.1189 0.0302 0.0350 0.0561 0.0412 0.0056 0.0090 7 0.0899 0.0134 0.0079 0.0097 0.0833 0.0035 0.0049 0.1536 0.0548 0.2302 0.0400 0.0026 0.0016 0.0287 0.0450 0.0095 0.0176 0.1446 0.0278 0.0314 8 0.0986 0.0091 0.0739 0.1204 0.0156 0.0237 0.0163 0.0506 0.1207 0.0819 0.0214 0.0368 0.0062 0.0726 0.0908 0.0445 0.0337 0.0560 0.0079 0.0190 9 0.1348 0.0057 0.0642 0.1380 0.0136 0.0263 0.0213 0.0261 0.1286 0.0479 0.0149 0.0435 0.0080 0.0707 0.1029 0.0591 0.0481 0.0264 0.0055 0.0145 10 0.0915 0.0112 0.0075 0.0225 0.0897 0.0107 0.0175 0.1256 0.0312 0.2577 0.0526 0.0054 0.0010 0.0229 0.0364 0.0144 0.0271 0.0816 0.0415 0.0518 11 0.0999 0.0209 0.0156 0.0427 0.0572 0.0256 0.0095 0.1158 0.0511 0.2164 0.0459 0.0139 0.0060 0.0309 0.0431 0.0290 0.0330 0.0965 0.0091 0.0379 12 0.0910 0.0068 0.0730 0.1357 0.0109 0.0686 0.0215 0.0192 0.1295 0.0452 0.0109 0.0597 0.0138 0.0651 0.0974 0.0651 0.0434 0.0257 0.0042 0.0133 CLUSTER 9480 9 13 2 FROM 9480.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 56.00 DMECUT 1.26 PSEUDOCOUNT 0.2000 LINEARFIT -5.13849 0.07220 0.50000 1.00000 COVARWEIGHT 0.00000 PARADIGM 2ak3 A 167 ANGLES 0 -61.72 -47.62 179.78 1 -54.47 -41.24 179.64 2 -63.33 -46.46 176.88 3 -60.24 -39.11 -177.78 4 -72.58 -43.81 178.20 5 -62.67 -38.88 176.21 6 -64.40 -47.24 174.73 7 -55.48 -50.60 178.61 8 -55.33 -42.45 -175.20 PROFILE 0 0.0871 0.0062 0.0847 0.1318 0.0208 0.0473 0.0198 0.0365 0.0814 0.0654 0.0188 0.0481 0.0409 0.0605 0.0626 0.0666 0.0547 0.0429 0.0065 0.0175 1 0.0933 0.0107 0.0782 0.0942 0.0334 0.0371 0.0199 0.0547 0.0588 0.0987 0.0227 0.0457 0.0235 0.0484 0.0509 0.0694 0.0653 0.0584 0.0107 0.0259 2 0.0981 0.0131 0.0350 0.0747 0.0479 0.0292 0.0164 0.0829 0.0622 0.1449 0.0312 0.0234 0.0257 0.0452 0.0584 0.0369 0.0397 0.0851 0.0154 0.0347 3 0.1003 0.0069 0.0790 0.1445 0.0161 0.0326 0.0194 0.0399 0.0967 0.0713 0.0169 0.0442 0.0145 0.0726 0.0803 0.0547 0.0417 0.0452 0.0064 0.0168 4 0.1163 0.0082 0.0702 0.1311 0.0252 0.0278 0.0226 0.0425 0.0880 0.0796 0.0196 0.0387 0.0099 0.0714 0.0752 0.0490 0.0475 0.0445 0.0100 0.0224 5 0.1208 0.0153 0.0166 0.0455 0.0641 0.0173 0.0130 0.1153 0.0435 0.1960 0.0397 0.0149 0.0029 0.0340 0.0431 0.0269 0.0347 0.1003 0.0175 0.0385 6 0.1005 0.0117 0.0354 0.0776 0.0390 0.0226 0.0167 0.0878 0.0745 0.1533 0.0314 0.0300 0.0044 0.0513 0.0676 0.0381 0.0362 0.0799 0.0107 0.0312 7 0.1066 0.0059 0.0729 0.1370 0.0122 0.0293 0.0237 0.0279 0.1154 0.0619 0.0163 0.0522 0.0094 0.0782 0.0979 0.0576 0.0435 0.0296 0.0061 0.0166 8 0.1192 0.0109 0.0370 0.0831 0.0491 0.0225 0.0218 0.0727 0.0687 0.1430 0.0305 0.0287 0.0043 0.0505 0.0611 0.0405 0.0386 0.0617 0.0184 0.0378 9 0.1102 0.0202 0.0130 0.0438 0.0609 0.0173 0.0149 0.1142 0.0451 0.2172 0.0432 0.0164 0.0021 0.0317 0.0408 0.0296 0.0294 0.0924 0.0157 0.0419 10 0.1007 0.0108 0.0518 0.1039 0.0253 0.0270 0.0206 0.0507 0.1041 0.1055 0.0230 0.0465 0.0066 0.0645 0.0847 0.0548 0.0402 0.0490 0.0073 0.0229 11 0.1047 0.0065 0.0652 0.1226 0.0166 0.0480 0.0249 0.0280 0.1120 0.0639 0.0163 0.0566 0.0103 0.0713 0.0841 0.0683 0.0460 0.0297 0.0064 0.0185 12 0.0977 0.0132 0.0357 0.0668 0.0442 0.0541 0.0279 0.0683 0.0662 0.1451 0.0297 0.0405 0.0127 0.0455 0.0557 0.0466 0.0374 0.0604 0.0125 0.0399 CLUSTER 9920 9 13 2 FROM 9920.1.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 80.00 DMECUT 2.32 PSEUDOCOUNT 0.2000 LINEARFIT -15.58518 0.08326 0.42339 0.99998 COVARWEIGHT 0.00000 PARADIGM 1clc _ 80 ANGLES 0 -116.21 133.43 -173.38 1 -101.19 116.65 177.29 2 -78.89 143.71 173.71 3 -27.67 -33.85 173.10 4 -89.25 38.27 171.08 5 73.77 -21.54 -172.37 6 -73.09 127.33 172.52 7 -87.60 104.23 168.35 8 -79.39 147.52 -174.77 PROFILE 0 0.0527 0.0233 0.0163 0.0534 0.0979 0.0285 0.0134 0.1221 0.0533 0.1015 0.0331 0.0284 0.0084 0.0177 0.0444 0.0440 0.0645 0.1206 0.0154 0.0610 1 0.0756 0.0034 0.0054 0.0547 0.0691 0.0294 0.0045 0.0774 0.0369 0.1210 0.0204 0.0294 0.0465 0.0504 0.0311 0.0669 0.0633 0.0814 0.0392 0.0941 2 0.0449 0.0091 0.0045 0.0364 0.1163 0.0354 0.0113 0.1544 0.0207 0.1331 0.0138 0.0042 0.0093 0.0079 0.0279 0.0110 0.0249 0.1998 0.0314 0.1036 3 0.0234 0.0060 0.0012 0.0329 0.1104 0.0036 0.0270 0.0958 0.0721 0.1411 0.0368 0.0047 0.0038 0.0217 0.0744 0.0121 0.1138 0.1548 0.0071 0.0572 4 0.0193 0.0199 0.3175 0.0090 0.0475 0.0416 0.0164 0.0071 0.0250 0.1016 0.0071 0.1283 0.0002 0.0299 0.0222 0.0969 0.0855 0.0027 0.0016 0.0206 5 0.1272 0.0005 0.0657 0.1013 0.0137 0.0356 0.0102 0.0098 0.1246 0.0073 0.0044 0.0384 0.1669 0.0257 0.0729 0.1199 0.0413 0.0106 0.0147 0.0094 6 0.0220 0.0109 0.3517 0.0615 0.0143 0.0260 0.0175 0.0025 0.0795 0.0196 0.0016 0.1910 0.0035 0.0520 0.0193 0.0549 0.0443 0.0119 0.0007 0.0155 7 0.0049 0.0023 0.0191 0.0060 0.0016 0.8842 0.0026 0.0006 0.0080 0.0098 0.0004 0.0271 0.0018 0.0030 0.0119 0.0103 0.0029 0.0004 0.0000 0.0031 8 0.0297 0.0012 0.0367 0.1106 0.0100 0.0280 0.0189 0.0170 0.1641 0.0189 0.0055 0.1190 0.0022 0.0624 0.1141 0.0868 0.1068 0.0300 0.0002 0.0379 9 0.0237 0.0053 0.0104 0.0314 0.0314 0.0067 0.0035 0.1155 0.0590 0.1761 0.0246 0.0167 0.1240 0.0192 0.0464 0.0349 0.0754 0.1613 0.0189 0.0155 10 0.0250 0.0097 0.0134 0.0107 0.0545 0.0004 0.0417 0.1258 0.0462 0.1958 0.0270 0.0024 0.0001 0.0572 0.0621 0.0138 0.0267 0.1705 0.0146 0.1026 11 0.0623 0.0331 0.0272 0.0374 0.0337 0.0751 0.0107 0.0902 0.0507 0.0651 0.0062 0.0290 0.0390 0.0422 0.0760 0.0487 0.0951 0.0912 0.0026 0.0845 12 0.0638 0.0076 0.0287 0.0413 0.0691 0.0763 0.0184 0.1138 0.0336 0.1100 0.0099 0.0343 0.0082 0.0229 0.0310 0.0382 0.0464 0.1643 0.0087 0.0734 CLUSTER 9931 9 13 2 FROM 9931.0.isl CREATEDBY tensum.C , profilekeep=2 MDACUT 97.00 DMECUT 2.60 PSEUDOCOUNT 0.2000 LINEARFIT -27.06336 0.12470 0.46581 0.99986 COVARWEIGHT 0.00000 PARADIGM 1glc G 89 ANGLES 0 -156.21 138.41 177.20 1 -54.12 128.04 179.49 2 -67.85 -46.51 179.18 3 -52.31 -72.63 -178.63 4 -47.48 -58.78 -176.78 5 88.44 37.20 -173.32 6 -128.62 137.18 -176.15 7 -78.84 148.75 176.72 8 -91.43 -8.84 -179.51 PROFILE 0 0.0322 0.0021 0.0073 0.0521 0.0989 0.0219 0.0097 0.1365 0.0214 0.1804 0.0562 0.0194 0.0039 0.0383 0.0458 0.0143 0.0501 0.0772 0.0291 0.1032 1 0.1250 0.0098 0.0305 0.0541 0.0273 0.0733 0.0330 0.0791 0.0105 0.0547 0.0282 0.0267 0.0472 0.0155 0.0879 0.0806 0.0634 0.0837 0.0230 0.0465 2 0.0098 0.0016 0.0005 0.0000 0.1562 0.0009 0.0137 0.1071 0.0422 0.1031 0.0216 0.0042 0.0018 0.0068 0.0764 0.0067 0.0096 0.1010 0.0798 0.2571 3 0.0016 0.0022 0.6046 0.0340 0.0005 0.0018 0.0176 0.0020 0.0184 0.0039 0.0000 0.2434 0.0029 0.0083 0.0076 0.0296 0.0113 0.0081 0.0000 0.0025 4 0.1145 0.0042 0.0278 0.0463 0.0264 0.0088 0.0173 0.0171 0.1095 0.0736 0.0157 0.0196 0.2646 0.0131 0.0375 0.0842 0.0433 0.0556 0.0000 0.0208 5 0.0657 0.0000 0.0677 0.1975 0.0112 0.0186 0.0068 0.0199 0.1251 0.0580 0.0102 0.0653 0.0077 0.0585 0.0468 0.0691 0.1071 0.0516 0.0030 0.0100 6 0.0251 0.0046 0.0527 0.0187 0.0005 0.0190 0.0016 0.0102 0.0591 0.0310 0.0014 0.0837 0.0030 0.0313 0.0345 0.1550 0.4661 0.0016 0.0000 0.0008 7 0.0175 0.0237 0.0470 0.0598 0.0014 0.4474 0.0137 0.0002 0.1372 0.0096 0.0074 0.0761 0.0018 0.0563 0.0524 0.0356 0.0100 0.0011 0.0007 0.0009 8 0.0622 0.0000 0.0215 0.1483 0.0044 0.0163 0.0147 0.0289 0.1885 0.0818 0.0202 0.0134 0.0015 0.0580 0.0729 0.0402 0.1237 0.0778 0.0005 0.0254 9 0.0439 0.0455 0.0105 0.0227 0.0813 0.0031 0.0014 0.0757 0.0048 0.1365 0.0118 0.0000 0.0782 0.0075 0.0210 0.0272 0.0364 0.1393 0.1785 0.0748 10 0.0172 0.0119 0.0513 0.0522 0.0386 0.0028 0.0083 0.0546 0.0772 0.1536 0.0166 0.0234 0.0071 0.0257 0.0672 0.0372 0.1254 0.1232 0.0000 0.1064 11 0.0312 0.0249 0.0090 0.0649 0.0649 0.0407 0.0007 0.1071 0.0265 0.0851 0.0071 0.0083 0.0664 0.0055 0.0150 0.0217 0.0388 0.1684 0.1692 0.0447 12 0.0508 0.0030 0.0690 0.0932 0.0079 0.0928 0.0134 0.0741 0.0753 0.0562 0.0086 0.0234 0.0633 0.0401 0.0306 0.0643 0.0495 0.1015 0.0676 0.0156 END python-csb-1.2.3+dfsg.orig/csb/test/data/d1nz0a_.mfasta0000666000000000000000000000763712266476572021311 0ustar rootroot>d1nz0a_ d.14.1.2 (A:) RNase P protein {Thermotoga maritima [TaxId: 2336]} ERLRLRRDFLLIFKEG-KSLQNEYF-V---VLFRK--N------GMD---YSRLGIVV-KRK-FGKATRRNKLKRWVR---EIFRRNKGVI---PKGFDIVVIPRK--KLSEEFERVDFWTVREKLLNLLKRIEG >gi|108802371|ref|YP_642568.1|(7-116:118) ribonuclease P [Mycobacterium sp. MCS] gi|119866064|ref|YP_936016.1| ribonuclease P [Mycobacterium sp. KMS] gi|126438351|ref|YP_001074042.1| ribonuclease P [Mycobacterium sp. JLS] gi|123177783|sp|Q1B0S2.1|RNPA_MYCSS RecName: Full=Ribonuclease P protein component; Short=RNaseP protein; Short=RNase P protein; AltName: Full=Protein C5 gi|166226724|sp|A3Q8S4.1|RNPA_MYCSJ RecName: Full=Ribonuclease P protein component; Short=RNaseP protein; Short=RNase P protein; AltName: Full=Protein C5 gi|166226725|sp|A1U8R8.1|RNPA_MYCSK RecName: Full=Ribonuclease P protein component; Short=RNaseP protein; Short=RNase P protein; AltName: Full=Protein C5 gi|108772790|gb|ABG11512.1| ribonuclease P protein component [Mycobacterium sp. MCS] gi|119692153|gb|ABL89226.1| ribonuclease P protein component [Mycobacterium sp. KMS] gi|126238151|gb|ABO01552.1| ribonuclease P protein component [Mycobacterium sp. JLS] E=3e-08 s/c=0.55 id=17% cov=100% -RMTRSTEFSTTVSKG-VRSAQPDL-V---LHMANVLD------DPS---GPRVGLVV-AKS-VGNAVVRHRVSRRLR---HSVHPMLDEL---QPGHRLVIRALP--GAASATSARLHQELSAALRRARPRVEA >gi|227373914|ref|ZP_03857386.1|(6-99:111) ribonuclease P protein component [Thermobaculum terrenum ATCC BAA-798] gi|227062537|gb|EEI01571.1| ribonuclease P protein component [Thermobaculum terrenum ATCC BAA-798] E=3e-06 s/c=0.57 id=23% cov=87% -RLTSSKDWKEVRTRG-RCSRSSFA-T---ICVLF--E------GES---E-KFGFAA-AKS-IGSVAKRNRAKRRLR---EAFRQTYKFG---SKPCLVIAIA------GPECLTMDFQELKSKL--------- >gi|124010240|ref|ZP_01694895.1|(9-122:122) ribonuclease P protein component [Microscilla marina ATCC 23134] gi|123983732|gb|EAY24164.1| ribonuclease P protein component [Microscilla marina ATCC 23134] E=8e-05 s/c=0.43 id=24% cov=99% ERLKSKKIIQSLFPKG-KDAFVYPI-KVKYILHPT--P------SNT---PPQVLFTV-PKRTFKRAVDRNAIKRLLK---EAYRLNKHLLHDEAGSYKIAYIAFV--YIAK--EKLPFDTIERKTISVFERLKG >gi|139352214|gb|ECE59672.1|(37-150:150) hypothetical protein GOS_6065400 [marine metagenome] gi|142774203|gb|EDA48250.1| hypothetical protein GOS_1993299 [marine metagenome] gi|139024765|gb|ECC88500.1| hypothetical protein GOS_5642689 [marine metagenome] gi|139647524|gb|ECG49761.1| hypothetical protein GOS_5517516 [marine metagenome] E=0.0002 s/c=0.42 id=21% cov=96% ESLKKSSHFGTVLKN--RVINNDFY-T---IYRKK--NFIKKASNEK---KLYISFVM-KKK-VGNAVKRNRIKRKLKGVVQKMLKINNSI---NLNYTYVIFGKE--KIYSEHSNSLFKNMEKSFNKINK---- >gi|137813163|gb|EBW14305.1|(5-114:118) hypothetical protein GOS_6793674 [marine metagenome] gi|143750626|gb|EDG59861.1| hypothetical protein GOS_754256 [marine metagenome] E=2e-12 s/c=0.68 id=24% cov=99% KRMTKRGDFLRAQQGN-IKYITSSV-V---IQLIP--N------DIQGKFSTRVGFTA-SKK-IGNAVKRNYAKRLMR---SLVYRQSNEL---ASSFDYVFIARQ--AILNKKFYLIESEIMRVLKHFNKNI-- >gi|148654187|ref|YP_001281280.1|(10-116:130) ribonuclease P protein component [Psychrobacter sp. PRwf-1] gi|229470482|sp|A5WI39.1|RNPA_PSYWF RecName: Full=Ribonuclease P protein component; Short=RNaseP protein; Short=RNase P protein; AltName: Full=Protein C5 gi|148573271|gb|ABQ95330.1| ribonuclease P protein component [Psychrobacter sp. PRwf-1] E=1e-11 s/c=0.67 id=24% cov=97% KRLLKPAEFKPVFNQPLFKVHQTHF-M---AFAYD--S------DHL---QARLGMAITKKK-IPTAVARNTIKRIIR---EQFRHTHAQL---PA-LDVVFILKK--STKALSNEQMRQEISDILSKVISK--- >gi|142801636|gb|EDA68688.1|(13-118:120) hypothetical protein GOS_1956086 [marine metagenome] E=4e-05 s/c=0.48 id=23% cov=95% --LKVNSSTIKILNNK-PVYNSKIL-K---LYTIP--N------SED---GPRLAIQI-TKRAIRLAVTRNLVRRKIK---EDFRANYAEI---AKHDCLLVISSKISSAKHEISDILMQEWKQSLKSLEK---- >gi|143373151|gb|EDE62902.1|(90-193:197) hypothetical protein GOS_1097530 [marine metagenome] E=0.0003 s/c=0.46 id=21% cov=95% -RLSRSHEFQRLRREG-TRVRSGYLWC---VMLQD--P------SLP---GPAVAFAI-GRP-FGSAVRRNRLRRQLR---SILSDRESAM---GGG--MFLIGVN--NPHRDLPMPSFAQLTHDIDEILNK---python-csb-1.2.3+dfsg.orig/csb/test/data/1nz9A.frags0000666000000000000000000001470212266476572020575 0ustar rootroot position: 1 neighbors: 1 1nz9 A 1 A L 0.000 112.130 179.977 0.000 1nz9 A 2 Q L -134.597 155.738 179.916 0.000 1nz9 A 3 V L -143.771 148.819 -179.986 0.000 1nz9 A 4 A L -86.179 -44.448 -179.977 0.000 1nz9 A 5 F L -151.432 157.481 179.946 0.000 1nz9 A 6 R L -150.513 134.103 179.981 0.000 1nz9 A 7 E L -58.233 147.798 -179.882 0.000 1nz9 A 8 G L 79.541 6.522 -179.989 0.000 1nz9 A 9 D L -86.869 174.534 179.959 0.000 1nz9 A 10 Q L -113.960 132.607 -179.950 0.000 position: 6 neighbors: 1 1nz9 A 6 R L -150.513 134.103 179.981 0.000 1nz9 A 7 E L -58.233 147.798 -179.882 0.000 1nz9 A 8 G L 79.541 6.522 -179.989 0.000 1nz9 A 9 D L -86.869 174.534 179.959 0.000 1nz9 A 10 Q L -113.960 132.607 -179.950 0.000 1nz9 A 11 V L -131.901 136.198 179.915 0.000 1nz9 A 12 R L -80.030 166.265 -179.985 0.000 1nz9 A 13 V L -79.855 167.337 -179.201 0.000 1nz9 A 14 V L -79.313 -60.298 -179.542 0.000 1nz9 A 15 S L -160.425 -164.178 -179.951 0.000 position: 11 neighbors: 1 1nz9 A 11 V L -131.901 136.198 179.915 0.000 1nz9 A 12 R L -80.030 166.265 -179.985 0.000 1nz9 A 13 V L -79.855 167.337 -179.201 0.000 1nz9 A 14 V L -79.313 -60.298 -179.542 0.000 1nz9 A 15 S L -160.425 -164.178 -179.951 0.000 1nz9 A 16 G L 77.366 -168.013 179.593 0.000 1nz9 A 17 P L -60.374 -19.016 179.933 0.000 1nz9 A 18 F L -95.855 13.091 -179.361 0.000 1nz9 A 19 A L -79.136 39.692 179.336 0.000 1nz9 A 20 D L -160.702 34.873 -179.986 0.000 position: 16 neighbors: 1 1nz9 A 16 G L 77.366 -168.013 179.593 0.000 1nz9 A 17 P L -60.374 -19.016 179.933 0.000 1nz9 A 18 F L -95.855 13.091 -179.361 0.000 1nz9 A 19 A L -79.136 39.692 179.336 0.000 1nz9 A 20 D L -160.702 34.873 -179.986 0.000 1nz9 A 21 F L -148.003 167.131 179.888 0.000 1nz9 A 22 T L -127.158 -173.979 -179.963 0.000 1nz9 A 23 G L -150.426 164.811 -179.999 0.000 1nz9 A 24 T L -103.992 108.474 -179.996 0.000 1nz9 A 25 V L -57.418 113.884 179.985 0.000 position: 21 neighbors: 1 1nz9 A 21 F L -148.003 167.131 179.888 0.000 1nz9 A 22 T L -127.158 -173.979 -179.963 0.000 1nz9 A 23 G L -150.426 164.811 -179.999 0.000 1nz9 A 24 T L -103.992 108.474 -179.996 0.000 1nz9 A 25 V L -57.418 113.884 179.985 0.000 1nz9 A 26 T L -98.876 -33.916 179.895 0.000 1nz9 A 27 E L -153.483 158.479 179.975 0.000 1nz9 A 28 I L -129.880 158.690 -179.997 0.000 1nz9 A 29 N L -135.295 86.706 179.938 0.000 1nz9 A 30 P L -71.694 -34.126 -179.928 0.000 position: 26 neighbors: 1 1nz9 A 26 T L -98.876 -33.916 179.895 0.000 1nz9 A 27 E L -153.483 158.479 179.975 0.000 1nz9 A 28 I L -129.880 158.690 -179.997 0.000 1nz9 A 29 N L -135.295 86.706 179.938 0.000 1nz9 A 30 P L -71.694 -34.126 -179.928 0.000 1nz9 A 31 E L -58.984 -33.552 -179.959 0.000 1nz9 A 32 R L -110.233 -61.226 -179.937 0.000 1nz9 A 33 G L 127.040 42.732 -179.996 0.000 1nz9 A 34 K L -115.588 170.344 179.961 0.000 1nz9 A 35 V L -155.367 137.079 179.998 0.000 position: 31 neighbors: 1 1nz9 A 31 E L -58.984 -33.552 -179.959 0.000 1nz9 A 32 R L -110.233 -61.226 -179.937 0.000 1nz9 A 33 G L 127.040 42.732 -179.996 0.000 1nz9 A 34 K L -115.588 170.344 179.961 0.000 1nz9 A 35 V L -155.367 137.079 179.998 0.000 1nz9 A 36 K L -114.688 128.253 -179.986 0.000 1nz9 A 37 V L -139.876 142.506 179.883 0.000 1nz9 A 38 M L -89.925 104.020 -179.791 0.000 1nz9 A 39 V L -91.762 171.108 179.934 0.000 1nz9 A 40 T L -132.415 115.344 -179.976 0.000 position: 36 neighbors: 1 1nz9 A 36 K L -114.688 128.253 -179.986 0.000 1nz9 A 37 V L -139.876 142.506 179.883 0.000 1nz9 A 38 M L -89.925 104.020 -179.791 0.000 1nz9 A 39 V L -91.762 171.108 179.934 0.000 1nz9 A 40 T L -132.415 115.344 -179.976 0.000 1nz9 A 41 I L -120.233 133.825 179.963 0.000 1nz9 A 42 F L 61.736 30.418 179.965 0.000 1nz9 A 43 G L 70.276 45.256 -179.931 0.000 1nz9 A 44 R L -159.979 138.860 179.979 0.000 1nz9 A 45 E L -60.803 151.942 -179.994 0.000 position: 41 neighbors: 1 1nz9 A 41 I L -120.233 133.825 179.963 0.000 1nz9 A 42 F L 61.736 30.418 179.965 0.000 1nz9 A 43 G L 70.276 45.256 -179.931 0.000 1nz9 A 44 R L -159.979 138.860 179.979 0.000 1nz9 A 45 E L -60.803 151.942 -179.994 0.000 1nz9 A 46 T L -160.015 91.165 179.949 0.000 1nz9 A 47 P L -68.372 117.453 -179.998 0.000 1nz9 A 48 V L -132.835 154.984 179.741 0.000 1nz9 A 49 E L -98.797 138.100 -179.796 0.000 1nz9 A 50 L L -144.335 -162.203 178.424 0.000 position: 46 neighbors: 1 1nz9 A 46 T L -160.015 91.165 179.949 0.000 1nz9 A 47 P L -68.372 117.453 -179.998 0.000 1nz9 A 48 V L -132.835 154.984 179.741 0.000 1nz9 A 49 E L -98.797 138.100 -179.796 0.000 1nz9 A 50 L L -144.335 -162.203 178.424 0.000 1nz9 A 51 D L -153.110 156.707 -179.714 0.000 1nz9 A 52 F L -45.858 -29.377 -179.493 0.000 1nz9 A 53 S L -76.012 -3.453 -179.846 0.000 1nz9 A 54 Q L -131.768 15.076 179.869 0.000 1nz9 A 55 V L -142.001 170.027 -179.926 0.000 position: 51 neighbors: 1 1nz9 A 51 D L -153.110 156.707 -179.714 0.000 1nz9 A 52 F L -45.858 -29.377 -179.493 0.000 1nz9 A 53 S L -76.012 -3.453 -179.846 0.000 1nz9 A 54 Q L -131.768 15.076 179.869 0.000 1nz9 A 55 V L -142.001 170.027 -179.926 0.000 1nz9 A 56 V L -142.412 146.709 -179.953 0.000 1nz9 A 57 K L -83.362 131.334 -179.997 0.000 1nz9 A 58 A L -125.576 0.000 0.000 0.000 position: 56 neighbors: 1 1nz9 A 56 V L -142.412 146.709 -179.953 0.000 1nz9 A 57 K L -83.362 131.334 -179.997 0.000 1nz9 A 58 A L -125.576 0.000 0.000 0.000 python-csb-1.2.3+dfsg.orig/csb/test/data/d1ea0a1.hhr0000666000000000000000000004440212266476572020466 0ustar rootrootQuery d1ea0a1 b.80.4.1 (A:1203-1472) Alpha subunit of glutamate synthase, C-terminal domain {Azospirillum brasilense [TaxId: 192]} Match_columns 270 No_of_seqs 194 out of 1507 Neff 5.2 Searched_HMMs 2936 Date Thu Jul 15 08:34:22 2010 Command ./hhsearch -i /ebio/abt1/kopec/projects/hhpred_on_cluster/split_fastas/d1ea0a1.hhm -d /ebio/abt1/kopec/projects/hhpred_on_cluster/astral_scop70_all_beta_only_v1.75_hhpred_database.hhm No Hit Prob E-value P-value Score SS Cols Query HMM Template HMM 1 d1ea0a1 b.80.4.1 (A:1203-1472) 100.0 0 0 850.5 17.9 270 1-270 1-270 (270) 2 d1ofda1 b.80.4.1 (A:1240-1507) 100.0 0 0 758.3 23.2 263 3-266 2-266 (268) 3 d1ofda1 b.80.4.1 (A:1240-1507) 97.3 6.5E-05 2.2E-08 62.1 8.4 104 61-178 81-197 (268) 4 d1ea0a1 b.80.4.1 (A:1203-1472) 94.4 0.0042 1.4E-06 50.2 5.0 68 128-196 97-177 (270) 5 d1g3pa1 b.37.1.1 (A:1-65) N-te 35.1 1.2 0.00041 27.0 0.9 16 161-176 34-49 (65) 6 d1jv2a4 b.69.8.1 (A:1-438) Int 18.5 43 0.015 24.2 8.6 6 188-193 313-318 (438) 7 d1qvca_ b.40.4.3 (A:) ssDNA-bi 9.2 26 0.0089 21.8 3.5 32 60-91 53-84 (145) 8 d1yfba1 b.129.1.3 (A:3-53) Tra 9.1 13 0.0045 20.5 1.4 13 254-266 16-28 (51) 9 d1hf2a1 b.80.3.1 (A:100-206) C 8.4 20 0.0068 22.2 2.4 27 162-188 30-56 (107) 10 d1v8qa_ b.84.4.1 (A:) Ribosoma 8.2 30 0.01 19.6 3.1 43 95-138 9-52 (66) 10000 d1v8qa_ b.84.4.1 (A:) Riboso 8.2 30 0.01 19.6 3.1 43 95-138 9-52 (66) No 1 >d1ea0a1 b.80.4.1 (A:1203-1472) Alpha subunit of glutamate synthase, C-terminal domain {Azospirillum brasilense [TaxId: 192]} Probab=100.00 E-value=0 Score=850.47 Aligned_cols=270 Identities=100% Similarity=1.461 Sum_probs=268.3 Q ss_dssp CCCCCCCCTHHHHHHHTHHHHHHCCCEEEEEEECTTCCSTTHHHHHHHHHHTTTTSSCTTSEEEEEEEEECSSTTTTCBT Q ss_pred CCCCchhHHHHHHHHHHHHHHHcCCcEEEEEEEEecccchhHHHHHHHHHHhCcccCCCCcEEEEEecchhhhhhhhcCC Q d1ea0a1 1 GRNEVPDTLDARIVADARPLFEEGEKMQLAYNARNTQRAIGTRLSSMVTRKFGMFGLQPGHITIRLRGTAGQSLGAFAVQ 80 (270) Q Consensus 1 ~rh~~~~~LD~~li~~~~~ai~~~~~~~~~~~I~NtdRsvGa~Lsg~Iak~~G~~gL~~~~I~i~~~G~aGqsfgaf~~~ 80 (270) |||++|++||++|+++++++|+++++++++|+|+||||||||||||+|+|+||++|||+++|+|+|+||||||||||+++ T Consensus 1 ~rh~~~~~LD~~li~~~~~ai~~~~~~~~~~~I~NtdRsvGa~Lsg~Iak~~G~~gL~~~~I~i~~~G~aGqsfgaf~~~ 80 (270) T d1ea0a1 1 GRNEVPDTLDARIVADARPLFEEGEKMQLAYNARNTQRAIGTRLSSMVTRKFGMFGLQPGHITIRLRGTAGQSLGAFAVQ 80 (270) T ss_dssp CCCCCCCCTHHHHHHHTHHHHHHCCCEEEEEEECTTCCSTTHHHHHHHHHHTTTTSSCTTSEEEEEEEEECSSTTTTCBT T ss_pred CCCCchhHHHHHHHHHHHHHHHcCCcEEEEEEEEecccchhHHHHHHHHHHhCcccCCCCcEEEEEecchhhhhhhhcCC Confidence 89999999999999999999999999999999999999999999999999999999999999999999999999999999 Q ss_dssp TEEEEEEEEECSCTTTTCEEEEEEEECCTTCCCCGGGSEEECSSTTTTCCEEEEEESSEECTTTTTTCEEEEEEESCBCS Q ss_pred CcEEEEEccchhhhhhhccccceEEEcCccccccccccccccceeeeeeccceEEEcCCcccchhehhccceEEeccccc Q d1ea0a1 81 GIKLEVMGDANDYVGKGLSGGTIVVRPTTSSPLETNKNTIIGNTVLYGATAGKLFAAGQAGERFAVRNSGATVVVEGCGS 160 (270) Q Consensus 81 G~~l~~~G~anD~vgk~~~gg~i~i~~~~~~~~~~~~n~i~Gn~~lYGAt~G~~~~~G~aGeRf~VRnSGa~aVveG~Gd 160 (270) ||+|+|+|+||||||||||||+|+|+||+++++.+++|+|+|||||||||+|++|++|+||||||||||||+|||||+|| T Consensus 81 G~~l~~~G~anD~vgk~~~gg~i~i~~~~~~~~~~~~n~i~Gn~~lYGAt~G~~~~~G~aGeRf~VRnSGa~aVveG~Gd 160 (270) T d1ea0a1 81 GIKLEVMGDANDYVGKGLSGGTIVVRPTTSSPLETNKNTIIGNTVLYGATAGKLFAAGQAGERFAVRNSGATVVVEGCGS 160 (270) T ss_dssp TEEEEEEEEECSCTTTTCEEEEEEEECCTTCCCCGGGSEEECSSTTTTCCEEEEEESSEECTTTTTTCEEEEEEESCBCS T ss_pred CcEEEEEccchhhhhhhccccceEEEcCccccccccccccccceeeeeeccceEEEcCCcccchhehhccceEEeccccc Confidence 99999999999999999999999999999999999999999999999999999999999999999999999999999999 Q ss_dssp STTTTCCEEEECCSSCBCSSBTTTCCSSEECCCCTTSCHHHHBCGGGEEEECCCSTTHHHHHHHHHHHHHHHHCCHHHHH Q ss_pred cccceecCCEEEEecCCCcchhcccccceEEEeccccchhhhcCccceeeecCCCHHHHHHHHHHHHHHHHHHCCHHHHH Q d1ea0a1 161 NGCEYMTGGTAVILGRVGDNFAAGMTGGMAYVYDLDDSLPLYINDESVIFQRIEVGHYESQLKHLIEEHVTETQSRFAAE 240 (270) Q Consensus 161 h~cEYMtgG~vvvLG~~G~nfgAGMsGG~ayv~d~~~~f~~~vN~e~V~l~~i~~~~~e~~Lk~LIe~H~~~TgS~~Ak~ 240 (270) |+|||||||+|||||++|+|||||||||+|||||++++|+++||+|||+++++++++|+++||+||++|+++|+|++|++ T Consensus 161 h~cEYMtgG~vvvLG~~G~nfgAGMsGG~ayv~d~~~~f~~~vN~e~V~l~~i~~~~~e~~Lk~LIe~H~~~TgS~~Ak~ 240 (270) T d1ea0a1 161 NGCEYMTGGTAVILGRVGDNFAAGMTGGMAYVYDLDDSLPLYINDESVIFQRIEVGHYESQLKHLIEEHVTETQSRFAAE 240 (270) T ss_dssp STTTTCCEEEECCSSCBCSSBTTTCCSSEECCCCTTSCHHHHBCGGGEEEECCCSTTHHHHHHHHHHHHHHHHCCHHHHH T ss_pred cccceecCCEEEEecCCCcchhcccccceEEEeccccchhhhcCccceeeecCCCHHHHHHHHHHHHHHHHHHCCHHHHH Confidence 99999999999999999999999999999999999999999999999999999988889999999999999999999999 Q ss_dssp HHHTHHHHHTTCCEEEEGGGGGGCSSCSCC Q ss_pred HHHhHHHHhCcEEEEeCHHHHHhhccCCCC Q d1ea0a1 241 ILNDWAREVTKFWQVVPKEMLNRLEVPVHL 270 (270) Q Consensus 241 IL~nWd~~~~~FvkViPkey~~~Le~pi~~ 270 (270) ||+||++++++||||+|+||+++||+|||| T Consensus 241 IL~nWd~~~~~FvkViPkey~~~Le~pi~~ 270 (270) T d1ea0a1 241 ILNDWAREVTKFWQVVPKEMLNRLEVPVHL 270 (270) T ss_dssp HHHTHHHHHTTCCEEEEGGGGGGCSSCSCC T ss_pred HHHhHHHHhCcEEEEeCHHHHHhhccCCCC Confidence 999999999999999999999999999997 No 2 >d1ofda1 b.80.4.1 (A:1240-1507) Alpha subunit of glutamate synthase, C-terminal domain {Synechocystis sp. [TaxId: 1143]} Probab=100.00 E-value=0 Score=758.32 Aligned_cols=263 Identities=47% Similarity=0.780 Sum_probs=257.9 Q ss_dssp CCCCCCTHHHHHHH--THHHHHHCCCEEEEEEECTTCCSTTHHHHHHHHHHTTTTSSCTTSEEEEEEEEECSSTTTTCBT Q ss_pred CCchhHHHHHHHHH--HHHHHHcCCcEEEEEEEEecccchhHHHHHHHHHHhCcccCCCCcEEEEEecchhhhhhhhcCC Q d1ea0a1 3 NEVPDTLDARIVAD--ARPLFEEGEKMQLAYNARNTQRAIGTRLSSMVTRKFGMFGLQPGHITIRLRGTAGQSLGAFAVQ 80 (270) Q Consensus 3 h~~~~~LD~~li~~--~~~ai~~~~~~~~~~~I~NtdRsvGa~Lsg~Iak~~G~~gL~~~~I~i~~~G~aGqsfgaf~~~ 80 (270) |.++.+||+++|.+ ++++|+++++++++++|+|+|||||||||++|+++||+.||| ++|+|+|+||||||||||+++ T Consensus 2 h~~~~~lD~~~l~~~~~~~ai~~~~~~~~~~~I~N~dRsvGa~Lsg~Ia~~~g~~gl~-~~i~i~~~G~aGqsfgaf~~~ 80 (268) T d1ofda1 2 HSNGPVLDDDILADPDIQEAINHQTTATKTYRLVNTDRTVGTRLSGAIAKKYGNNGFE-GNITLNFQGAAGQSFGAFNLD 80 (268) T ss_dssp CCCCSCHHHHHHHSHHHHHHHHHCCEEEEEEEECTTCCSTTHHHHHHHHHHHTTTCCC-CEEEEEEEEEECTTTTTTCCT T ss_pred CCCchhhhHHHHhHHHHHHHHHcCCcEEEEEEEEecCcchhHHHHHHHHHHhccccCC-CCEEEEEecCcchhhHhhCCC Confidence 78889999999984 589999999999999999999999999999999999999995 899999999999999999999 Q ss_dssp TEEEEEEEEECSCTTTTCEEEEEEEECCTTCCCCGGGSEEECSSTTTTCCEEEEEESSEECTTTTTTCEEEEEEESCBCS Q ss_pred CcEEEEEccchhhhhhhccccceEEEcCccccccccccccccceeeeeeccceEEEcCCcccchhehhccceEEeccccc Q d1ea0a1 81 GIKLEVMGDANDYVGKGLSGGTIVVRPTTSSPLETNKNTIIGNTVLYGATAGKLFAAGQAGERFAVRNSGATVVVEGCGS 160 (270) Q Consensus 81 G~~l~~~G~anD~vgk~~~gg~i~i~~~~~~~~~~~~n~i~Gn~~lYGAt~G~~~~~G~aGeRf~VRnSGa~aVveG~Gd 160 (270) |++|+|+|+|||||||||+||+|+|+||+++++.+++|+|+|||||||||+|++|++|+||||||||||||+|||||+|| T Consensus 81 G~~l~~~G~anD~vgk~~~gg~i~v~~~~~~~~~~~~~~i~Gn~~~yGAt~G~~~~~g~ag~Rf~VRnSGa~aVveG~Gd 160 (268) T d1ofda1 81 GMTLHLQGEANDYVGKGMNGGEIVIVPHPQASFAPEDNVIIGNTCLYGATGGNLYANGRAGERFAVRNSVGKAVIEGAGD 160 (268) T ss_dssp TEEEEEEEEECSCTTTTCCSSEEEEECCTTCCSCGGGSBCSCSSTTTTCCSCEEEESSBCCSSTTTTCSSCEEEESCCCS T ss_pred CCEEEEEeccchhhhhhccCceeEEEcCccccccccccccccccceeeeccceEEEcCCccceeeeeccccEEEEccccc Confidence 99999999999999999999999999999999999999999999999999999999999999999999999999999999 Q ss_dssp STTTTCCEEEECCSSCBCSSBTTTCCSSEECCCCTTSCHHHHBCGGGEEEECCCSTTHHHHHHHHHHHHHHHHCCHHHHH Q ss_pred cccceecCCEEEEecCCCcchhcccccceEEEeccccchhhhcCccceeeecCCCHHHHHHHHHHHHHHHHHHCCHHHHH Q d1ea0a1 161 NGCEYMTGGTAVILGRVGDNFAAGMTGGMAYVYDLDDSLPLYINDESVIFQRIEVGHYESQLKHLIEEHVTETQSRFAAE 240 (270) Q Consensus 161 h~cEYMtgG~vvvLG~~G~nfgAGMsGG~ayv~d~~~~f~~~vN~e~V~l~~i~~~~~e~~Lk~LIe~H~~~TgS~~Ak~ 240 (270) |+|||||||+|||||++|+|||||||||+||||||+++|++++|+|||+++++++++|+++||+||++|+++|+|.+|++ T Consensus 161 ~~~EYMtgG~vvvlG~~G~nfgaGMtGG~ayvyD~~~~f~~~iN~e~V~l~~i~~~~d~~~Lk~LI~~H~~~TgS~~Ak~ 240 (268) T d1ofda1 161 HCCEYMTGGVIVVLGPVGRNVGAGMTGGLAYFLDEVGDLPEKINPEIITLQRITASKGEEQLKSLITAHVEHTGSPKGKA 240 (268) T ss_dssp STTTTCEEEEEEECSCCCSSBTTTCCEEEEEEECSSSCHHHHBCTTTCEEECCCCHHHHHHHHHHHHHHHHHHCCHHHHH T ss_pred cccccccCCEEEEEecCCcccccceecceEEEeccccchhhhcCcceeEEEecCcHHHHHHHHHHHHHHHHHHCCHHHHH Confidence 99999999999999999999999999999999999999999999999999999988889999999999999999999999 Q ss_dssp HHHTHHHHHTTCCEEEEGGGGGGCSS Q ss_pred HHHhHHHHhCcEEEEeCHHHHHhhcc Q d1ea0a1 241 ILNDWAREVTKFWQVVPKEMLNRLEV 266 (270) Q Consensus 241 IL~nWd~~~~~FvkViPkey~~~Le~ 266 (270) ||+||++++++||||+|+||+++||. T Consensus 241 IL~nW~~~~~~FvKVvPk~yk~~LE~ 266 (268) T d1ofda1 241 ILANWSDYLGKFWQAVPPSEKDSPEA 266 (268) T ss_dssp HHHTHHHHHTTEEEEECTTSTTSTTT T ss_pred HHHhHHHHhcCEEEECCHHHHhhhhc Confidence 99999999999999999999999985 No 3 >d1ofda1 b.80.4.1 (A:1240-1507) Alpha subunit of glutamate synthase, C-terminal domain {Synechocystis sp. [TaxId: 1143]} Probab=97.30 E-value=6.5e-05 Score=62.07 Aligned_cols=104 Identities=27% Similarity=0.419 Sum_probs=65.2 Q ss_dssp SEEEEEEEEECSSTTTTCBTTEEEEEEEEE------------CSCTTTTCEEEEEEEECCTTCCCCGGGSEEECSSTTTT Q ss_pred cEEEEEecchhhhhhhhcCCCcEEEEEccc------------hhhhhhhccccceEEEcCccccccccccccccceeeee Q d1ea0a1 61 HITIRLRGTAGQSLGAFAVQGIKLEVMGDA------------NDYVGKGLSGGTIVVRPTTSSPLETNKNTIIGNTVLYG 128 (270) Q Consensus 61 ~I~i~~~G~aGqsfgaf~~~G~~l~~~G~a------------nD~vgk~~~gg~i~i~~~~~~~~~~~~n~i~Gn~~lYG 128 (270) -++|.++|.|.-.+|-=+ .|=++.+.+.. -+.++-|+.||++.|......+|.-+.. T Consensus 81 G~~l~~~G~anD~vgk~~-~gg~i~v~~~~~~~~~~~~~~i~Gn~~~yGAt~G~~~~~g~ag~Rf~VRnS---------- 149 (268) T d1ofda1 81 GMTLHLQGEANDYVGKGM-NGGEIVIVPHPQASFAPEDNVIIGNTCLYGATGGNLYANGRAGERFAVRNS---------- 149 (268) T ss_dssp TEEEEEEEEECSCTTTTC-CSSEEEEECCTTCCSCGGGSBCSCSSTTTTCCSCEEEESSBCCSSTTTTCS---------- T ss_pred CCEEEEEeccchhhhhhc-cCceeEEEcCccccccccccccccccceeeeccceEEEcCCccceeeeecc---------- Confidence 356777777755555444 44477776552 3344456677777777766666554322 Q ss_dssp CCEEEEEESSEECTTTTTTCEEEEEEESC-BCSSTTTTCCEEEECCSSCBC Q ss_pred eccceEEEcCCcccchhehhccceEEecc-ccccccceecCCEEEEecCCC Q d1ea0a1 129 ATAGKLFAAGQAGERFAVRNSGATVVVEG-CGSNGCEYMTGGTAVILGRVG 178 (270) Q Consensus 129 At~G~~~~~G~aGeRf~VRnSGa~aVveG-~Gdh~cEYMtgG~vvvLG~~G 178 (270) |..+-|.| +|+.+|=-+.|-.+||=| +|..+|.=||||.+-|+.+-+ T Consensus 150 --Ga~aVveG-~Gd~~~EYMtgG~vvvlG~~G~nfgaGMtGG~ayvyD~~~ 197 (268) T d1ofda1 150 --VGKAVIEG-AGDHCCEYMTGGVIVVLGPVGRNVGAGMTGGLAYFLDEVG 197 (268) T ss_dssp --SCEEEESC-CCSSTTTTCEEEEEEECSCCCSSBTTTCCEEEEEEECSSS T ss_pred --ccEEEEcc-ccccccccccCCEEEEEecCCcccccceecceEEEecccc Confidence 23445555 677777777777777777 577777777777777776654 No 4 >d1ea0a1 b.80.4.1 (A:1203-1472) Alpha subunit of glutamate synthase, C-terminal domain {Azospirillum brasilense [TaxId: 192]} Probab=94.36 E-value=0.0042 Score=50.16 Aligned_cols=68 Identities=22% Similarity=0.337 Sum_probs=28.9 Q ss_dssp TCCEEEEEESSEECTTTTTTCE------------EEEEEESC-BCSSTTTTCCEEEECCSSCBCSSBTTTCCSSEECCCC Q ss_pred eeccceEEEcCCcccchhehhc------------cceEEecc-ccccccceecCCEEEEecCCCcchhcccccceEEEec Q d1ea0a1 128 GATAGKLFAAGQAGERFAVRNS------------GATVVVEG-CGSNGCEYMTGGTAVILGRVGDNFAAGMTGGMAYVYD 194 (270) Q Consensus 128 GAt~G~~~~~G~aGeRf~VRnS------------Ga~aVveG-~Gdh~cEYMtgG~vvvLG~~G~nfgAGMsGG~ayv~d 194 (270) |+.||++.|......+|.-+.. |-.+-|.| +|+-+|==+.|-.+||=| +|..+|-=||||.+-|+. T Consensus 97 ~~~gg~i~i~~~~~~~~~~~~n~i~Gn~~lYGAt~G~~~~~G~aGeRf~VRnSGa~aVveG-~Gdh~cEYMtgG~vvvLG 175 (270) T d1ea0a1 97 GLSGGTIVVRPTTSSPLETNKNTIIGNTVLYGATAGKLFAAGQAGERFAVRNSGATVVVEG-CGSNGCEYMTGGTAVILG 175 (270) T ss_dssp TCEEEEEEEECCTTCCCCGGGSEEECSSTTTTCCEEEEEESSEECTTTTTTCEEEEEEESC-BCSSTTTTCCEEEECCSS T ss_pred hccccceEEEcCccccccccccccccceeeeeeccceEEEcCCcccchhehhccceEEecc-ccccccceecCCEEEEec Confidence 4445555555444444332211 11222223 344444444444444444 455555555555555554 Q ss_dssp TT Q ss_pred cc Q d1ea0a1 195 LD 196 (270) Q Consensus 195 ~~ 196 (270) +- T Consensus 176 ~~ 177 (270) T d1ea0a1 176 RV 177 (270) T ss_dssp CB T ss_pred CC Confidence 33 No 5 >d1g3pa1 b.37.1.1 (A:1-65) N-terminal domains of the minor coat protein g3p {Bacteriophage M13 [TaxId: 10870]} Probab=35.11 E-value=1.2 Score=27.01 Aligned_cols=16 Identities=31% Similarity=0.659 Sum_probs=13.1 Q ss_dssp STTTTCCEEEECCSSC Q ss_pred cccceecCCEEEEecC Q d1ea0a1 161 NGCEYMTGGTAVILGR 176 (270) Q Consensus 161 h~cEYMtgG~vvvLG~ 176 (270) .+|+||.-|++|.-|+ T Consensus 34 eGC~y~AtGViV~~~d 49 (65) T d1g3pa1 34 EGCLWNATGVVVCTGD 49 (65) T ss_dssp TTEEEEEEEEEEECTT T ss_pred cCEEEEeeeEEEecCC Confidence 3699999999988763 No 6 >d1jv2a4 b.69.8.1 (A:1-438) Integrin alpha N-terminal domain {Human (Homo sapiens), isoform V [TaxId: 9606]} Probab=18.45 E-value=43 Score=24.23 Aligned_cols=6 Identities=33% Similarity=0.296 Sum_probs=2.4 Q ss_dssp SEECCC Q ss_pred ceEEEe Q d1ea0a1 188 GMAYVY 193 (270) Q Consensus 188 G~ayv~ 193 (270) |.+||| T Consensus 313 G~vyv~ 318 (438) T d1jv2a4 313 GQVSVS 318 (438) T ss_dssp CEEEEE T ss_pred ceeeEe Confidence 344443 No 7 >d1qvca_ b.40.4.3 (A:) ssDNA-binding protein {Escherichia coli [TaxId: 562]} Probab=9.18 E-value=26 Score=21.84 Aligned_cols=32 Identities=13% Similarity=0.213 Sum_probs=27.3 Q ss_dssp TSEEEEEEEEECSSTTTTCBTTEEEEEEEEEC Q ss_pred CcEEEEEecchhhhhhhhcCCCcEEEEEccch Q d1ea0a1 60 GHITIRLRGTAGQSLGAFAVQGIKLEVMGDAN 91 (270) Q Consensus 60 ~~I~i~~~G~aGqsfgaf~~~G~~l~~~G~an 91 (270) .-+++.+.|..++-+..++.+|..+.|+|... T Consensus 53 ~w~~v~~~g~~Ae~~~~~l~KG~~V~V~G~l~ 84 (145) T d1qvca_ 53 EWHRVVLFGKLAEVASEYLRKGSQVYIEGQLR 84 (145) T ss_dssp EEEEEEEETHHHHHHHHHCCTTCEEEEEEEEE T ss_pred eeeEeeeecccchhhhhheecCcEEEEEEEEE Confidence 34788889998999999999999999999643 No 8 >d1yfba1 b.129.1.3 (A:3-53) Transcription-state regulator AbrB, the N-terminal DNA recognition domain {Bacillus subtilis [TaxId: 1423]} Probab=9.09 E-value=13 Score=20.52 Aligned_cols=13 Identities=31% Similarity=0.542 Sum_probs=7.9 Q ss_dssp EEEEGGGGGGCSS Q ss_pred EEeCHHHHHhhcc Q d1ea0a1 254 QVVPKEMLNRLEV 266 (270) Q Consensus 254 kViPkey~~~Le~ 266 (270) -|+|+|.++.|.. T Consensus 16 IViPkelR~~L~I 28 (51) T d1yfba1 16 VVIPIELRRTLGI 28 (51) T ss_dssp EECCHHHHHHTTC T ss_pred EEeeHHHHHhcCC Confidence 3566666666654 No 9 >d1hf2a1 b.80.3.1 (A:100-206) Cell-division inhibitor MinC, C-terminal domain {Thermotoga maritima [TaxId: 2336]} Probab=8.43 E-value=20 Score=22.20 Aligned_cols=27 Identities=37% Similarity=0.833 Sum_probs=11.9 Q ss_dssp TTTTCCEEEECCSSCBCSSBTTTCCSS Q ss_pred ccceecCCEEEEecCCCcchhcccccc Q d1ea0a1 162 GCEYMTGGTAVILGRVGDNFAAGMTGG 188 (270) Q Consensus 162 ~cEYMtgG~vvvLG~~G~nfgAGMsGG 188 (270) +.|-.++|.|+|+|..-=..-||..|- T Consensus 30 GA~V~A~GnI~V~G~l~G~v~AG~~g~ 56 (107) T d1hf2a1 30 GAEILAGGSVVVFGKAQGNIRAGLNEG 56 (107) T ss_dssp TCEEEESSCEEEEEEECSEEEECTTTC T ss_pred CCEEEeCCCEEEEeeecceEEECCCCC Confidence 333344555555554443444444333 No 10 >d1v8qa_ b.84.4.1 (A:) Ribosomal protein L27 {Thermus thermophilus [TaxId: 274]} Probab=8.15 E-value=30 Score=19.62 Aligned_cols=43 Identities=23% Similarity=0.407 Sum_probs=32.2 Q ss_dssp TTTCEEEEEEEECCTTCCCCGGGSEEEC-SSTTTTCCEEEEEESS Q ss_pred hhhccccceEEEcCcccccccccccccc-ceeeeeeccceEEEcC Q d1ea0a1 95 GKGLSGGTIVVRPTTSSPLETNKNTIIG-NTVLYGATAGKLFAAG 138 (270) Q Consensus 95 gk~~~gg~i~i~~~~~~~~~~~~n~i~G-n~~lYGAt~G~~~~~G 138 (270) |.-...|.|+|+- ....|.+-+|+-+| +..||-...|.....- T Consensus 9 Gq~V~~G~IivRQ-RGtk~~pG~nVg~GkD~TLfAl~~G~V~F~~ 52 (66) T d1v8qa_ 9 GQVVRAGNILVRQ-RGTRFKPGKNVGMGRDFTLFALVDGVVEFQD 52 (66) T ss_dssp TCEECTTCEEEEC-SSCSSEECTTEEECTTCCEEESSSEEEEEEE T ss_pred CEEEeCCcEEEEe-ccCcEeCCCCeeecCCCeEEEecceEEEEEE Confidence 3344678888884 56788899998775 6789999999887643 No 10000 >d1v8qa_ b.84.4.1 (A:) Ribosomal protein L27 {Thermus thermophilus [TaxId: 274]} Probab=8.15 E-value=30 Score=19.62 Aligned_cols=43 Identities=23% Similarity=0.407 Sum_probs=32.2 Q ss_dssp TTTCEEEEEEEECCTTCCCCGGGSEEEC-SSTTTTCCEEEEEESS Q ss_pred hhhccccceEEEcCcccccccccccccc-ceeeeeeccceEEEcC Q d1ea0a1 95 GKGLSGGTIVVRPTTSSPLETNKNTIIG-NTVLYGATAGKLFAAG 138 (270) Q Consensus 95 gk~~~gg~i~i~~~~~~~~~~~~n~i~G-n~~lYGAt~G~~~~~G 138 (270) |.-...|.|+|+- ....|.+-+|+-+| +..||-...|.....- T Consensus 9 Gq~V~~G~IivRQ-RGtk~~pG~nVg~GkD~TLfAl~~G~V~F~~ 52 (66) T d1v8qa_ 9 GQVVRAGNILVRQ-RGTRFKPGKNVGMGRDFTLFALVDGVVEFQD 52 (66) T ss_dssp TCEECTTCEEEEC-SSCSSEECTTEEECTTCCEEESSSEEEEEEE T ss_pred CEEEeCCcEEEEe-ccCcEeCCCCeeecCCCeEEEecceEEEEEE Confidence 3344678888884 56788899998775 6789999999887643 Done! python-csb-1.2.3+dfsg.orig/csb/test/data/2JZC.sum0000666000000000000000000000333312266476572020103 0ustar rootroot +----------<<< P R O C H E C K S U M M A R Y >>>----------+ | | | 2JZC.pdb 1.5 201 residues | | | *| Ramachandran plot: 69.5% core 22.6% allow 5.6% gener 2.3% disall | | | *| All Ramachandrans: 37 labelled residues (out of 199) | *| Chi1-chi2 plots: 9 labelled residues (out of 123) | +| Main-chain params: 4 better 0 inside 2 worse | | Side-chain params: 5 better 0 inside 0 worse | | | *| Residue properties: Max.deviation: 42.0 Bad contacts: 5581 | +| Bond len/angle: 3.3 Morris et al class: 2 2 2 | | | | G-factors Dihedrals: -0.10 Covalent: 0.51 Overall: 0.14 | | | | M/c bond lengths: 99.1% within limits 0.9% highlighted | | M/c bond angles: 99.9% within limits 0.1% highlighted | | Planar groups: 100.0% within limits 0.0% highlighted | | | +----------------------------------------------------------------------------+ + May be worth investigating further. * Worth investigating further. python-csb-1.2.3+dfsg.orig/csb/test/data/mapping2.pdb0000666000000000000000000000146012266476572021050 0ustar rootrootHEADER RIBOSOME 30-MAR-01 1GIY COMPND MOL_ID: 1; COMPND 2 MOLECULE: 50S RIBOSOMAL PROTEIN L3; COMPND 3 CHAIN: E; SEQRES 1 E 338 LEU VAL ASN ASP GLU PRO ASN SER PRO ARG GLU GLY MET SEQRES 2 E 338 GLU THR VAL PRO VAL THR VAL ILE GLU THR PRO PRO ATOM 3430 CA MET E 65 -35.315 183.547 344.254 1.00 0.00 C ATOM 3433 CA VAL E 68 -25.637 187.772 343.919 1.00 0.00 C TER 3634 VAL E 68 END python-csb-1.2.3+dfsg.orig/csb/test/data/modified2.pdb0000666000000000000000000000243612266476574021203 0ustar rootrootHEADER . 12-Mar-13 TEST COMPND 1 MOL_ID: 1; COMPND 2 MOLECULE: HYPOTHETICAL PROTEIN RV0983; COMPND 3 CHAIN: A; SEQRES 1 A 20 MSE PRO PRO GLY SER VAL GLU GLN VAL ALA ALA LYS VAL SEQRES 2 A 20 VAL PRO SER VAL VAL MET ATOM 95 N MSE A 21 55.075 23.677 19.139 1.00 33.35 N ATOM 96 CA MSE A 21 54.672 23.803 17.741 1.00 37.62 C ATOM 97 C MSE A 21 54.539 22.403 17.111 1.00 35.23 C ATOM 98 O MSE A 21 55.344 21.485 17.419 1.00 34.50 O ATOM 99 CB MSE A 21 55.662 24.626 16.915 1.00 34.96 C ATOM 100 CG MSE A 21 55.211 24.834 15.458 1.00 34.65 C ATOM 101 SE MSE A 21 56.402 26.367 14.841 1.00 52.51 Se ATOM 102 CE MSE A 21 56.143 26.398 12.634 1.00 50.46 C TER END python-csb-1.2.3+dfsg.orig/csb/test/data/csb.tsv0000666000000000000000000000012412266476572020145 0ustar rootroot# @TSV ID:int A:float B:str 11 11.1 Row eleven 12 12.2 Row twelve 13 Row thirteen python-csb-1.2.3+dfsg.orig/csb/test/data/2l01.v3.str0000666000000000000000000000345012266476572020404 0ustar rootrootsave_assigned_chem_shift_list save_ save_assigned_chem_shift_list_1 loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 3.977 0.020 . 1 . . . 1 MET HA . 17025 1 2 . 1 1 1 1 MET HB2 H 1 2.092 0.020 . 1 . . . 1 MET HB2 . 17025 1 3 . 1 1 1 1 MET HB3 H 1 2.092 0.020 . 1 . . . 1 MET HB3 . 17025 1 4 . 1 1 1 1 MET HE1 H 1 2.111 0.020 . 1 . . . 1 MET HE . 17025 1 5 . 1 1 1 1 MET HG2 H 1 2.580 0.020 . 1 . . . 1 MET HG2 . 17025 1 6 . 1 1 1 1 MET HG3 H 1 2.580 0.020 . 1 . . . 1 MET HG3 . 17025 1 7 . 1 1 1 1 MET CA C 13 55.300 0.200 . 1 . . . 1 MET CA . 17025 1 8 . 1 1 1 1 MET CB C 13 33.840 0.200 . 1 . . . 1 MET CB . 17025 1 9 . 1 1 1 1 MET CE C 13 16.841 0.200 . 1 . . . 1 MET CE . 17025 1 10 . 1 1 1 1 MET CG C 13 30.975 0.200 . 1 . . . 1 MET CG . 17025 1 12 . 1 1 2 2 LYS HA H 1 4.423 0.020 . 1 . . . 2 LYS HA . 17025 1 stop_ save_ python-csb-1.2.3+dfsg.orig/csb/test/data/2l01.v2.str0000666000000000000000000000144612266476572020406 0ustar rootrootsave_assigned_chem_shift_list save_ save_assigned_chem_shift_list_1 loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 3.977 0.020 1 2 1 1 MET HB2 H 2.092 0.020 1 3 1 1 MET HB3 H 2.092 0.020 1 4 1 1 MET HE H 2.111 0.020 1 5 1 1 MET HG2 H 2.580 0.020 1 6 1 1 MET HG3 H 2.580 0.020 1 7 1 1 MET CA C 55.300 0.200 1 8 1 1 MET CB C 33.840 0.200 1 9 1 1 MET CE C 16.841 0.200 1 10 1 1 MET CG C 30.975 0.200 1 11 2 2 LYS HA H 4.423 0.020 1 stop_ save_ python-csb-1.2.3+dfsg.orig/csb/test/data/1C3W_10.mrc0000666000000000000000000554600012266476572020335 0ustar rootrootHHHÜÿÿÿÜÿÿÿÜÿÿÿHHHBBB´B´B´B‘Ó?Âóö<‡éšÁ Gÿ?HÈðÁMAP DDEMAN 2/24/2009 18:14 —*]4êª:Î)Zb€©oWÅbŠ{(J«Ó|aù‚Ì\c\›Q-l$bL7¨4ù6¯áE*›SjwŠ£y– ö‡žŒ t‹?±* œ3 ’¤Ÿˆ86ýI¥R~Ž{••ÎM§ê5¬Rð˜ó1f`”¯užrñÌ€e³ý™‰Ù¯¦ªd¶Šê»=ÌØESNg;£ІÖ‚;êQÇÔ÷O¡‚JM"_7äoL©Öa½%ÑK I‰¶/L%ƒoÜê–T¯Öw–¢ ð5¶©T¾úJ«]°‚ ½í( Œ¹ ’®- Ú±Š ‹¸¼ ç Ú EêÔ {à® ¹‘p d Þ÷ƒ ®¯Ñ Il KñYâ èÔòå‡Io]7‰yã7ùÒm‰› ks-DêY¼„ˆŽØÜj ºrúùF0Ô¼¾œ(˜…µ.ô$¥ àà®  ›Ÿ nDw „u" Šµ iÙ,Ê9ŒôoÁDâP¨ÞW ¸©¥~ÒåŒ ƒÕà ?& «$ ®Ž Û>麖¢¶$nÌ™‰Bùòó20*¼%K’¼M9Ù– S_ŒžÚ€ÜQÍ.¦XŸØòÖèé<ÐF Ü j ÉF siU *-y ÃÔ… P"xk„CVÒ=ì”uUNñm%U¦:oÄÃ]¢š§aƒ¥1¿{IºÉÜ~heƒ üÖ |2Œ ­ D‘û‚êòÿ%ˆ”QgÖwÿÊÒt D 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""" from csb.test import Console main = Console if __name__ == '__main__': main('csb.test.cases.*')python-csb-1.2.3+dfsg.orig/csb/test/__init__.py0000666000000000000000000010123712266476572020047 0ustar rootroot""" This is a top level package, hosting the entire CSB test framework. It is divided into several major parts: - test cases, located under csb.test.cases - test data, in C{/csb/test/data} (not a package) - test console, in C{/csb/test/app.py} This module, csb.test, contains all the glue-code functions, classes and decorators you would need in order to write tests for CSB. 1. Configuration and Tree L{Config} is a common config object shared between CSB tests. Each config instance contains properties like: - data: the data folder, automatically discovered and loaded in csb.test.Config.DATA at module import time - temp: a default temp folder, which test cases can use Each L{Config} provides a convenient way to retrieve files from C{/csb/test/data}. Be sure to check out L{Config.getTestFile} and L{Config.getPickle}. In case you need a temp file, use L{Config.getTempStream} or have a look at L{csb.io.TempFile} and L{csb.io.TempFolder}. All test data files should be placed in the C{data} folder. All test modules must be placed in the root package: csb.test.cases. There is a strict naming convention for test modules: the name of a test module should be the same as the name of the CSB API package it tests. For example, if you are writing tests for C{csb/bio/io/__init__.py}, the test module must be C{csb/test/cases/bio/io/__init__.py}. C{csb.test.cases} is the root package of all test modules in CSB. 2. Writing Tests Writing a test is easy. All you need is to import csb.test and then create your own test cases, derived from L{csb.test.Case}: >>> import csb.test >>> @csb.test.unit class TestSomeClass(csb.test.Case): def setUp(self): super(TestSomeClass, self).setUp() # do something with self.config here... In this way your test case instance is automatically equipped with a reference to the test config, so your test method can be: >>> @csb.test.unit class TestSomeClass(csb.test.Case): def testSomeMethod(self): myDataFile = self.config.getTestFile('some.file') self.assert... The "unit" decorator marks a test case as a collection of unit tests. All possibilities are: L{csb.test.unit}, L{csb.test.functional}, L{csb.test.custom}, and L{csb.test.regression}. Writing custom (a.k.a. "data", "slow", "dynamic") tests is a little bit more work. Custom tests must be functions, not classes. Basically a custom test is a function, which builds a unittest.TestSuite instance and then returns it when called without arguments. Regression tests are usually created in response to reported bugs. Therefore, the best practice is to mark each test method with its relevant bug ID: >>> @csb.test.regression class SomeClassRegressions(csb.test.Case) def testSomeFeature(self) \""" @see: [CSB 000XXXX] \""" # regression test body... 3. Style Guide: - name test case packages as already described - group tests in csb.test.Case-s and name them properly - prefix test methods with "test", like "testParser" - very important - use camelCase for methods and variables. This applies to all the code under csb.test (including test) and does not apply to the rest of the library! - for functional tests it's okay to define just one test method: runTest - for unit tests you should create more specific test names, for example: "testParseFile" - a unit test for some method called "parse_file" - use csb.test decorators to mark tests as unit, functional, regression, etc. - make every test module executable:: if __name__ == '__main__': csb.test.Console() # Discovers and runs all test cases in the module 4. Test Execution Test discovery is handled by C{test builders} and a test runner C{app}. Test builders are subclasses of L{AbstractTestBuilder}. For every test type (unit, functional, regression, custom) there is a corresponding test builder. L{AnyTestBuilder} is a special builder which scans for unit, regression and functional tests at the same time. Test builder classes inherit the following test discovery methods: - C{loadTests} - load tests from a test namespace. Wildcard namespaces are handled by C{loadAllTests} - C{loadAllTests} - load tests from the given namespace, and from all sub-packages (recursive) - C{loadFromFile} - load tests from an absolute file name - C{loadMultipleTests} - calls C{loadTests} for a list of namespaces and combines all loaded tests in a single suite Each of those return test suite objects, which can be directly executed with python's unittest runner. Much simpler way to execute a test suite is to use our test app (C{csb/test/app.py}), which is simply an instance of L{csb.test.Console}:: $ python csb/test/app.py --help The app has two main arguments: - test type - tells the app which TestBuilder to use for test dicsovery ("any" triggers L{AnyTestBuilder}, "unit" - L{UnitTestBuilder}, etc.) - test namespaces - a list of "dotted" test modules, for example:: csb.test.cases.bio.io.* # io and sub-packages csb.test.cases.bio.utils # only utils . # current module In addition to running the app from the command line, you can run it also programmatically by instantiating L{csb.test.Console}. You can construct a test console object by passing a list of test namespace(s) and a test builder class to the Console's constructor. 5. Commit Policies Follow these guidelines when making changes to the repository: - B{no bugs in "trunk"}: after fixing a bug or implementing a new feature, make sure at least the default test set passes by running the test console without any arguments. This is equivalent to: app.py -t any "csb.test.cases.*". (If no test case from this set covers the affected code, create a test case first, as described in the other policies) - B{no recurrent issues}: when a bug is found, first write a regression test with a proper "@see: BugID" tag in the docstring. Run the test to make sure it fails. After fixing the bug, run the test again before you commit, as required by the previous policy - B{test all new features}: there should be a test case for every new feature we implement. One possible approach is to write a test case first and make sure it fails; when the new feature is ready, run the test again to make sure it passes @warning: for compatibility reasons do NOT import and use the unittest module directly. Always import unittest from csb.test, which is guaranteed to be python 2.7+ compatible. The standard unittest under python 2.6 is missing some features, that's why csb.test will take care of replacing it with unittest2 instead. """ import os import sys import imp import types import time import tempfile import traceback import argparse import csb.io import csb.core try: from unittest import skip, skipIf import unittest except ImportError: import unittest2 as unittest from abc import ABCMeta, abstractproperty class Attributes(object): UNIT = '__CSBUnitTest__' CUSTOM = '__CSBCustomTest__' FUNCTIONAL = '__CSBFunctionalTest__' REGRESSION = '__CSBRegressionTest__' class Config(object): """ General CSB Test Config. Config instances contain the following properties: - data - path to the CSB Test Data directory. Default is L{Config.DATA} - temp - path to the system's temp directory. Default is L{Config.TEMP} - config - the L{Config} class """ DATA = os.path.join(os.path.abspath(os.path.dirname(__file__)), 'data') """ @cvar: path to the default test data directory: /csb/test/data """ GENERATED_DATA = DATA """ @cvar: path to the default data directory for generated test files """ TEMP = os.path.abspath(tempfile.gettempdir()) """ @cvar: path to the default system's temp directory """ @staticmethod def setDefaultDataRoot(path): """ Override the default L{Config.DATA} with a new data root directory. @param path: full directory path @type path: str """ if not os.path.isdir(path): raise IOError('Path not found: {0}'.format(path)) Config.DATA = os.path.abspath(path) @staticmethod def setDefaultGeneratedDataRoot(path): """ Override the default L{Config.GENERATED_DATA} with a new data root directory. @param path: full directory path @type path: str """ if not os.path.isdir(path): raise IOError('Path not found: {0}'.format(path)) Config.GENERATED_DATA = os.path.abspath(path) @property def data(self): """ Test data directory @rtype: str """ return Config.DATA @property def generated_data(self): """ Test data directory for generated files @rtype: str """ return Config.GENERATED_DATA @property def temp(self): """ Test temp directory @rtype: str """ return Config.TEMP def getTestFile(self, fileName, subDir=''): """ Search for C{fileName} in the L{Config.DATA} directory. If not found, try also L{Config.GENERATED_DATA} (if different). @param fileName: the name of a test file to retrieve @type fileName: str @param subDir: scan a sub-directory of L{Config.DATA} @type subDir: str @return: full path to C{fileName} @rtype: str @raise IOError: if no such file is found """ for data in [self.data, self.generated_data]: file = os.path.join(data, subDir, fileName) if os.path.isfile(file): return file raise IOError('Test file not found: {0}'.format(fileName)) def getPickle(self, fileName, subDir=''): """ Same as C{self.getTestFile}, but try to unpickle the the file and return the unpickled object. Pickles are usually stored in L{Config.GENERATED_DATA}. @param fileName: the name of a test file to retrieve @type fileName: str @param subDir: scan a sub-directory of L{Config.DATA} @type subDir: str @rtype: object """ file = self.getTestFile(fileName, subDir) return csb.io.Pickle.load(open(file, 'rb')) def getContent(self, fileName, subDir=''): """ Same as C{self.getTestFile}, but also read and return the contents of the file. @param fileName: the name of a test file to retrieve @type fileName: str @param subDir: scan a sub-directory of L{Config.DATA} @type subDir: str @rtype: str """ with open(self.getTestFile(fileName, subDir)) as f: return f.read() def getTempStream(self, mode='t'): """ Return a temporary file stream:: with self.getTempStream() as tmp: tmp.write(something) tmp.flush() file_name = tmp.name @param mode: file open mode (text, binary), default=t @type mode: str @rtype: file stream """ return csb.io.TempFile(mode=mode) def ensureDataConsistency(self): """ Try to deserialize some pickled data files. Call L{Config.updateDataFiles} if the pickles appeared incompatible with the current interpreter. """ try: self.getPickle('1nz9.model1.pickle') except: self.updateDataFiles() def updateDataFiles(self): """ Refresh the pickled structures in csb/test/data. This might be needed when the internal representation of some classes has changed. """ from csb.io import Pickle from csb.bio.io.wwpdb import RegularStructureParser from csb.bio.structure import Ensemble, ChemElements parser = RegularStructureParser(self.getTestFile('1nz9.pdb')) model1 = parser.parse_structure(model=1) model2 = parser.parse_structure(model=2) ensemble = Ensemble() ensemble.models.append(model1) ensemble.models.append(model2) Pickle.dump(ensemble, open(os.path.join(self.generated_data, '1nz9.full.pickle'), 'wb')) mse = model1.chains['A'].find(164) mse.label = 'MSE' mse.atoms['SD']._element = ChemElements.Se mse.atoms['SD']._full_name = 'SE ' Pickle.dump(model1, open(os.path.join(self.generated_data, '1nz9.model1.pickle'), 'wb')) class Case(unittest.TestCase): """ Base class, defining a CSB Test Case. Provides a default implementation of C{unittest.TestCase.setUp} which grabs a reference to a L{Config}. """ @property def config(self): """ Test config instance @rtype: L{Config} """ return self.__config def setUp(self): """ Provide a reference to the CSB Test Config in the C{self.config} property. """ self.__config = Config() assert hasattr(self.config, 'data'), 'The CSB Test Config must contain the data directory' assert self.config.data, 'The CSB Test Config must contain the data directory' def reRaise(self, addArgs=()): """ Re-raise the last exception with its full traceback, but modify the argument list with C{addArgs} and the original stack trace. @param addArgs: additional arguments to append to the exception @type addArgs: tuple """ klass, ex, _tb = sys.exc_info() ex.args = list(ex.args) + list(addArgs) + [''.join(traceback.format_exc())] raise klass(ex.args) def assertAlmostEqual(self, first, second, places=None, msg=None, delta=None): if first == second: return if delta is not None and places is not None: raise TypeError("specify delta or places not both") if delta is not None: if abs(first - second) <= delta: return m = '{0} != {1} within {2} delta'.format(first, second, delta) msg = self._formatMessage(msg, m) raise self.failureException(msg) else: if places is None: places = 7 return super(Case, self).assertAlmostEqual(first, second, places=places, msg=msg) def assertFasterThan(self, duration, callable, *args, **kargs): """ Fail if it took more than C{duration} seconds to invoke C{callable}. @param duration: maximum amount of seconds allowed @type duration: float """ start = time.time() callable(*args, **kargs) execution = time.time() - start if execution > duration: self.fail('{0}s is slower than {1}s)'.format(execution, duration)) @classmethod def execute(cls): """ Run this test case. """ suite = unittest.TestLoader().loadTestsFromTestCase(cls) runner = unittest.TextTestRunner() return runner.run(suite) class InvalidNamespaceError(NameError, ImportError): pass class AbstractTestBuilder(object): """ This is a base class, defining a test loader which exposes the C{loadTests} method. Subclasses must override the C{labels} abstract property, which controls what kind of test cases are loaded by the test builder. """ __metaclass__ = ABCMeta @abstractproperty def labels(self): pass def loadFromFile(self, file): """ Load L{csb.test.Case}s from a module file. @param file: test module file name @type file: str @return: a C{unittest.TestSuite} ready for the test runner @rtype: C{unittest.TestSuite} """ mod = self._loadSource(file) suite = unittest.TestLoader().loadTestsFromModule(mod) return unittest.TestSuite(self._filter(suite)) def loadTests(self, namespace): """ Load L{csb.test.Case}s from the given CSB C{namespace}. If the namespace ends with a wildcard, tests from sub-packages will be loaded as well. If the namespace is '__main__' or '.', tests are loaded from __main__. @param namespace: test module namespace, e.g. 'csb.test.cases.bio' will load tests from '/csb/test/cases/bio/__init__.py' @type namespace: str @return: a C{unittest.TestSuite} ready for the test runner @rtype: C{unittest.TestSuite} """ if namespace.strip() == '.*': namespace = '__main__.*' elif namespace.strip() == '.': namespace = '__main__' if namespace.endswith('.*'): return self.loadAllTests(namespace[:-2]) else: loader = unittest.TestLoader() tests = loader.loadTestsFromName(namespace) return unittest.TestSuite(self._filter(tests)) def loadMultipleTests(self, namespaces): """ Load L{csb.test.Case}s from a list of given CSB C{namespaces}. @param namespaces: a list of test module namespaces, e.g. ('csb.test.cases.bio', 'csb.test.cases.bio.io') will load tests from '/csb/test/cases/bio.py' and '/csb/test/cases/bio/io.py' @type namespaces: tuple of str @return: a C{unittest.TestSuite} ready for the test runner @rtype: C{unittest.TestSuite} """ if not csb.core.iterable(namespaces): raise TypeError(namespaces) return unittest.TestSuite(self.loadTests(n) for n in namespaces) def loadAllTests(self, namespace, extension='.py'): """ Load L{csb.test.Case}s recursively from the given CSB C{namespace} and all of its sub-packages. Same as:: builder.loadTests('namespace.*') @param namespace: test module namespace, e.g. 'csb.test.cases.bio' will load tests from /csb/test/cases/bio/*' @type namespace: str @return: a C{unittest.TestSuite} ready for the test runner @rtype: C{unittest.TestSuite} """ suites = [] try: base = __import__(namespace, level=0, fromlist=['']).__file__ except ImportError: raise InvalidNamespaceError('Namespapce {0} is not importable'.format(namespace)) if os.path.splitext(os.path.basename(base))[0] != '__init__': suites.append(self.loadTests(namespace)) else: for entry in os.walk(os.path.dirname(base)): for item in entry[2]: file = os.path.join(entry[0], item) if extension and item.endswith(extension): suites.append(self.loadFromFile(file)) return unittest.TestSuite(suites) def _loadSource(self, path): """ Import and return the Python module identified by C{path}. @note: Module objects behave as singletons. If you import two different modules and give them the same name in imp.load_source(mn), this counts for a redefinition of the module originally named mn, which is basically the same as reload(mn). Therefore, you need to ensure that for every call to imp.load_source(mn, src.py) the mn parameter is a string that uniquely identifies the source file src.py. """ name = os.path.splitext(os.path.abspath(path))[0] name = name.replace('.', '-').rstrip('__init__').strip(os.path.sep) return imp.load_source(name, path) def _recurse(self, obj): """ Extract test cases recursively from a test C{obj} container. """ cases = [] if isinstance(obj, unittest.TestSuite) or csb.core.iterable(obj): for item in obj: cases.extend(self._recurse(item)) else: cases.append(obj) return cases def _filter(self, tests): """ Filter a list of objects using C{self.labels}. """ filtered = [] for test in self._recurse(tests): for label in self.labels: if hasattr(test, label) and getattr(test, label) is True: filtered.append(test) return filtered class AnyTestBuilder(AbstractTestBuilder): """ Build a test suite of cases, marked as either unit, functional or regression tests. For detailed documentation see L{AbstractTestBuilder}. """ @property def labels(self): return [Attributes.UNIT, Attributes.FUNCTIONAL, Attributes.REGRESSION] class UnitTestBuilder(AbstractTestBuilder): """ Build a test suite of cases, marked as unit tests. For detailed documentation see L{AbstractTestBuilder}. """ @property def labels(self): return [Attributes.UNIT] class FunctionalTestBuilder(AbstractTestBuilder): """ Build a test suite of cases, marked as functional tests. For detailed documentation see L{AbstractTestBuilder}. """ @property def labels(self): return [Attributes.FUNCTIONAL] class RegressionTestBuilder(AbstractTestBuilder): """ Build a test suite of cases, marked as regression tests. For detailed documentation see L{AbstractTestBuilder}. """ @property def labels(self): return [Attributes.REGRESSION] class CustomTestBuilder(AbstractTestBuilder): """ Build a test suite of cases, marked as custom tests. CustomTestBuilder will search for functions, marked with the 'custom' test decorator, which return a dynamically built C{unittest.TestSuite} object when called without parameters. This is convenient when doing data-related tests, e.g. instantiating a single type of a test case many times iteratively, for each entry in a database. For detailed documentation see L{AbstractTestBuilder}. """ @property def labels(self): return [Attributes.CUSTOM] def loadFromFile(self, file): mod = self._loadSource(file) suites = self._inspect(mod) return unittest.TestSuite(suites) def loadTests(self, namespace): if namespace.strip() == '.*': namespace = '__main__.*' elif namespace.strip() == '.': namespace = '__main__' if namespace.endswith('.*'): return self.loadAllTests(namespace[:-2]) else: try: mod = __import__(namespace, fromlist=['']) except ImportError: raise InvalidNamespaceError('Namespace {0} is not importable'.format(namespace)) suites = self._inspect(mod) return unittest.TestSuite(suites) def _inspect(self, module): objects = map(lambda n: getattr(module, n), dir(module)) return self._filter(objects) def _filter(self, factories): """ Filter a list of objects using C{self.labels}. """ filtered = [] for obj in factories: for label in self.labels: if hasattr(obj, label) and getattr(obj, label) is True: suite = obj() if not isinstance(suite, unittest.TestSuite): raise ValueError('Custom test function {0} must return a ' 'unittest.TestSuite, not {1}'.format(obj.__name__, type(suite))) filtered.append(suite) return filtered def unit(klass): """ A class decorator, used to label unit test cases. @param klass: a C{unittest.TestCase} class type @type klass: type """ if not isinstance(klass, type): raise TypeError("Can't apply class decorator on {0}".format(type(klass))) setattr(klass, Attributes.UNIT, True) return klass def functional(klass): """ A class decorator, used to label functional test cases. @param klass: a C{unittest.TestCase} class type @type klass: type """ if not isinstance(klass, type): raise TypeError("Can't apply class decorator on {0}".format(type(klass))) setattr(klass, Attributes.FUNCTIONAL, True) return klass def regression(klass): """ A class decorator, used to label regression test cases. @param klass: a C{unittest.TestCase} class type @type klass: type """ if not isinstance(klass, type): raise TypeError("Can't apply class decorator on {0}".format(type(klass))) setattr(klass, Attributes.REGRESSION, True) return klass def custom(function): """ A function decorator, used to mark functions which build custom (dynamic) test suites when called. @param function: a callable object, which returns a dynamically compiled C{unittest.TestSuite} @type function: callable """ if isinstance(function, type): raise TypeError("Can't apply function decorator on a class") elif not hasattr(function, '__call__'): raise TypeError("Can't apply function decorator on non-callable {0}".format(type(function))) setattr(function, Attributes.CUSTOM, True) return function def skip(reason, condition=None): """ Mark a test case or method for skipping. @param reason: message @type reason: str @param condition: skip only if the specified condition is True @type condition: bool/expression """ if isinstance(reason, types.FunctionType): raise TypeError('skip: no reason specified') if condition is None: return unittest.skip(reason) else: return unittest.skipIf(condition, reason) class Console(object): """ Build and run all tests of the specified namespace and kind. @param namespace: a dotted name, which specifies the test module (see L{csb.test.AbstractTestBuilder.loadTests}) @type namespace: str @param builder: test builder to use @type builder: any L{csb.test.AbstractTestBuilder} subclass @param verbosity: verbosity level for C{unittest.TestRunner} @type verbosity: int @param update: if True, refresh all pickles in csb/test/data @type update: bool @param generated_data: where to cache generated test files (directory) @type generated_data: str """ BUILDERS = {'unit': UnitTestBuilder, 'functional': FunctionalTestBuilder, 'custom': CustomTestBuilder, 'any': AnyTestBuilder, 'regression': RegressionTestBuilder} def __init__(self, namespace=('__main__',), builder=AnyTestBuilder, verbosity=1, update=False, generated_data=Config.GENERATED_DATA, argv=None): if not argv: argv = sys.argv self._namespace = None self._builder = None self._verbosity = 1 self._update = False self._gendata = str(generated_data) self._program = os.path.basename(argv[0]) self.namespace = namespace self.builder = builder self.verbosity = verbosity self.update = update self.generated_data = generated_data self.parseArguments(argv[1:]) self.run() @property def namespace(self): return self._namespace @namespace.setter def namespace(self, value): if csb.core.iterable(value): self._namespace = list(value) else: self._namespace = [value] @property def builder(self): return self._builder @builder.setter def builder(self, value): self._builder = value @property def verbosity(self): return self._verbosity @verbosity.setter def verbosity(self, value): self._verbosity = value @property def builders(self): return ', '.join(Console.BUILDERS) @property def program(self): return self._program @property def update(self): return self._update @update.setter def update(self, value): self._update = bool(value) @property def generated_data(self): return self._gendata @generated_data.setter def generated_data(self, value): self._gendata = os.path.abspath(value) def run(self): Config.setDefaultGeneratedDataRoot(self.generated_data) if self.update: Config().updateDataFiles() else: Config().ensureDataConsistency() builder = self.builder() suite = builder.loadMultipleTests(self.namespace) runner = unittest.TextTestRunner(verbosity=self.verbosity) runner.run(suite) def parseArguments(self, argv): parser = argparse.ArgumentParser(prog=self.program, description="CSB Test Runner Console.") parser.add_argument("-t", "--type", type=str, default="any", choices=list(Console.BUILDERS), help="Type of tests to load from each namespace (default=any)") parser.add_argument("-v", "--verbosity", type=int, default=1, help="Verbosity level passed to unittest.TextTestRunner (default=1).") parser.add_argument("-u", "--update-files", default=False, action="store_true", help="Force update of the test pickles in " + Config.GENERATED_DATA) parser.add_argument("-g", "--generated-resources", type=str, default=Config.GENERATED_DATA, help="Generate, store and load additional test resources in this directory" " (default=" + Config.GENERATED_DATA + ")") parser.add_argument("namespaces", nargs='*', help="""An optional list of CSB test dotted namespaces, from which to load tests. '__main__' and '.' are interpreted as the current module. If a namespace ends with an asterisk '.*', all sub-packages will be scanned as well. Examples: "csb.test.cases.bio.*" "csb.test.cases.bio.io" "csb.test.cases.bio.utils" ".")""") args = parser.parse_args(argv) self.builder = Console.BUILDERS[args.type] self.verbosity = args.verbosity self.update = args.update_files self.generated_data = args.generated_resources if args.namespaces: self.namespace = args.namespaces if __name__ == '__main__': Console() python-csb-1.2.3+dfsg.orig/csb/core/0000755000000000000000000000000012300362004015644 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/core/__init__.py0000666000000000000000000007711112266476572020023 0ustar rootroot""" Generic containers, data structures and language extensions. This module has several functions: 1. provides a set of reusable, probably encapsulated collection containers and supporting infrastructure: L{BaseDictionaryContainer}, L{BaseCollectionContainer}; also L{AbstractIndexer} 2. provides some missing generic data structures or data types: L{OrderedDict}, L{Stack}; also the heavily used, type-safe L{enum} class and some generic pattern implementations like L{singleton} or L{Proxy} 3. serves as a compatibility layer, making it possible to develop CSB as platform- and Python version-independent: string, L{iterable}, L{metaclass} In order to ensure cross-interpreter compatibility, checking for string instances in CSB must always be implemented like this: >>> isinstance("s", string) because "basestring" is not available in Python 3. Also, metaclass definitions other than abstract classes must be implemented as follows: >>> MyClassBase = metaclass(MetaClass, base=BaseClass) >>> class MyClass(MyClassBase): pass See also the notes about compatibility in L{csb.io}. """ import re import sys import time import threading from abc import ABCMeta, abstractproperty, abstractmethod try: string = basestring except NameError: string = str class InterruptibleThread(threading.Thread): def __init__(self, target, name=None, args=[], kwargs={}): super(InterruptibleThread, self).__init__(target=target, name=name, args=args, kwargs=kwargs) self.setDaemon(True) self.__result = None self.__target = target self.__name = name self.__args = args self.__kwargs = kwargs @property def result(self): return self.__result def run(self): try: self.__result = self.__target(*self.__args, **self.__kwargs) except Exception as ex: sys.stderr.write(ex) self.__result = None def singleton(klass): """ Singleton class decorator. """ instances = {} def get(): if klass not in instances: instances[klass] = klass() return instances[klass] return get class validatedproperty(property): """ Property decorator with predefined getter/setter and value checking or casting in the setter. The provided function will be the validator and must take and return a value. If the property is named C{foo}, a private field named C{_foo} will be used to store the value. Example: >>> @validatedproperty >>> def a(v): >>> v = int(v) >>> if v < 0: >>> raise ValueError(v) >>> return v """ def __init__(self, validator): self.name = '_' + validator.__name__ self.__doc__ = validator.__doc__ self.validator = validator self.argcount = validator.__code__.co_argcount assert 1 <= self.argcount <= 2 def __get__(self, instance, cls): if instance is None: return self return getattr(instance, self.name) def __set__(self, instance, value): value = self.validator(value) if self.argcount == 1 else \ self.validator(instance, value) setattr(instance, self.name, value) class typedproperty(property): """ Property decorator for convenient creation of typed, encapsulated fields. The provided function must be a dummy, only its name is used. Example: >>> @typedproperty(float) >>> def b(): >>> pass """ def __init__(self, type): self.type = type def __call__(self, func): assert func() is None self.name = '_' + func.__name__ self.__doc__ = func.__doc__ or '' if '@type:' not in self.__doc__: self.__doc__ += '@type: ' + self.type.__name__ return self def __get__(self, instance, cls): if instance is None: return self return getattr(instance, self.name) def __set__(self, instance, value): if not isinstance(value, self.type): raise TypeError('expected {0}, got {1}'.format(self.type, type(value))) setattr(instance, self.name, value) class Proxy(object): """ Base class implementing the proxy pattern. Subclasses that define a customized constructor must call super().__init__(subject) for proper initialization. @param subject: an arbitrary object, hidden behind the proxy """ def __init__(self, subject): self._subject = subject def __getattr__(self, name): try: return object.__getattribute__(self, name) except AttributeError: subject = object.__getattribute__(self, '_subject') return getattr(subject, name) class REMatchProxy(object): def __init__(self, match): self._start = [match.start()] self._end = [match.end()] self._groups = match.groups() for i, dummy in enumerate(self._groups, start=1): self._start.append(match.start(i)) self._end.append(match.end(i)) def start(self, group=0): try: if not group >= 0: raise IndexError return self._start[group] except IndexError: raise IndexError('no such group') def end(self, group=0): try: if not group >= 0: raise IndexError return self._end[group] except IndexError: raise IndexError('no such group') def groups(self): return self._groups class Stack(list): def push(self, item): """ Push an item onto the top of the stack """ self.append(item) def peek(self): """ Return the object at the top of the stack without removing it """ if self.empty(): raise IndexError('peek in empty list') return self[-1] def empty(self): """ Return True if the stack is empty """ return len(self) == 0 def iterable(obj): """ Return True if C{obj} is a collection or iterator, but not string. This is guaranteed to work in both python 2 and 3. @rtype: bool """ if hasattr(obj, '__iter__'): if not isinstance(obj, string): return True return False def metaclass(meta, base=object): """ Return a new class with parent class C{base} and metaclass C{meta}. This works in both python 2 and 3. """ return meta("NewBase", (base,), {}) def deepcopy(obj, recursion=100000): """ Perform a deep copy of obj using cPickle. Faster than copy.deepcopy() for large objects. @param obj: the object to copy @return: a deep copy of obj @param recursion: maximum recursion limit @type recursion: int """ from csb.io import Pickle current = sys.getrecursionlimit() sys.setrecursionlimit(recursion) tmp = Pickle.dumps(obj, Pickle.HIGHEST_PROTOCOL) copy = Pickle.loads(tmp) sys.setrecursionlimit(current) return copy def _deserialize_enum(enum, name): return getattr(enum, name) class EnumValueError(ValueError): pass class EnumMemberError(AttributeError): pass class EnumItem(object): def __init__(self, name, value, enum): self.__name = name self.__value = value self.__container = enum def __reduce__(self): return (_deserialize_enum, (self.enum, self.name)) def __deepcopy__(self, memo): return self def __copy__(self): return self def __repr__(self): return '{0}'.format(self.__name, self.__value) def __str__(self): return str(self.__value) def __int__(self): return int(self.__value) def __float__(self): return float(self.__value) def __hash__(self): return hash(self.__value) def __lt__(self, other): if isinstance(other, EnumItem): return self.__value < other.value else: return self.__value < other def __eq__(self, other): if isinstance(other, EnumItem): return self.__value == other.value else: return self.__value == other def __ne__(self, other): return not (self == other) @property def name(self): return self.__name @property def value(self): return self.__value @property def enum(self): return self.__container def _attach(self, enum): assert getattr(enum, self.__name) is self self.__container = enum class EnumMeta(type): """ Metaclass for enum types. """ def __new__(cls, name, bases, items): enumdict = {} enumdict['_name'] = name enumdict['_names'] = {} enumdict['_namesci'] = {} enumdict['_values'] = {} enumdict['_valuesci'] = {} for attribute in items: value = items[attribute] if attribute.startswith('_'): enumdict[attribute] = value else: if value in enumdict['_values']: raise EnumValueError('Duplicate value {0} in enum {1}.'.format(value, name)) enumdict['_names'][attribute] = attribute enumdict['_namesci'][attribute.lower()] = attribute enumdict['_values'][value] = attribute if isinstance(value, string): enumdict['_valuesci'][value.lower()] = attribute enumdict[attribute] = EnumItem(attribute, value, None) enum = super(EnumMeta, cls).__new__(cls, name, bases, enumdict) for attribute in items: if not attribute.startswith('_'): value = items[attribute] enum.__dict__[attribute]._attach(enum) return enum def __setattr__(self, attribute, value): raise AttributeError("enum types are immutable") def __repr__(self): items = list(self._names)[:2] preview = [ '{0}={1}'.format(i, getattr(self, i)) for i in items ] if len(preview) < len(self._names): preview.append('...') return '<{0}: {1}>'.format(self._name, ', '.join(preview)) def __str__(self): return repr(self) def __iter__(self): return iter(self.__dict__[i] for i in self._names) def __contains__(self, item): return item.enum is self EnumBase = metaclass(EnumMeta) class enum(EnumBase): """ Base class for all enumeration types. Supports both string and integer enumeration values. Examples: >>> class MolTypes(enum): DNA, RNA = range(2) >>> class MolTypes(enum): DNA=1; RNA=2 >>> MolTypes.DNA 1 >>> MolTypes.DNA == 1 True >>> int(MolTypes.DNA) 1 >>> repr(MolTypes.DNA) 'DNA' >>> type(MolTypes.DNA) L{EnumItem} instance @note: The recommended way to create an enum is to define a public subclass of L{enum} in the global namespace of your module. Nesting the enum in another class for example will break pickling. """ def __init__(self): raise TypeError("Can't instantiate static enum type {0}".format(self.__class__)) class Enum(object): """ A collection of efficient static methods for working with L{enum} classes. """ @staticmethod def create(classname, **members): """ Dynamically create a new enum from a list of key:value pairs. Note that each key must be a valid python identifier, and the values must be unique. @param classname: class name for the new enum @type classname: str @note: The recommended way to create an enum is to define a public subclass of L{enum} in the global namespace of your module. You should avoid creating enums dynamically if static construction is possible, because dynamically created enums cannot be pickled. """ return type(classname, (enum,), members) @staticmethod def members(enumclass): """ Return all member items of the C{enumclass}. @param enumclass: the enumeration class to traverse @type enumclass: type @return: a set of all enumclass members @rtype: frozenset """ return frozenset([enumclass.__dict__[i] for i in enumclass._names]) @staticmethod def names(enumclass): """ Return the names of all items in the C{enumclass}. @param enumclass: the enumeration class to traverse @type enumclass: type @return: a set of all enumclass member names @rtype: frozenset """ return frozenset(enumclass._names) @staticmethod def values(enumclass): """ Return all values of the C{enumclass}. @param enumclass: the enumeration class to traverse @type enumclass: type @return: a set of all enum values @rtype: frozenset """ return frozenset(enumclass._values) @staticmethod def parse(enumclass, value, ignore_case=True): """ Parse C{value} as an C{enumclass} member value. @param enumclass: target L{enum} subclass @type enumclass: type @type value: str, int, float @param ignore_case: if set to True, triggers case insensitive parsing @type ignore_case: bool @return: a member of enumclass, having such value @rtype: L{EnumItem} @raise EnumValueError: when such value is not found in enumclass """ if isinstance(value, string) and ignore_case: values = enumclass._valuesci value = value.lower() else: values = enumclass._values if value in values: return enumclass.__dict__[ values[value] ] else: raise EnumValueError('No such value {0} in {1}'.format(value, enumclass)) @staticmethod def parsename(enumclass, name, ignore_case=True): """ Parse C{name} as a member of C{enumclass}. @param enumclass: target L{enum} subclass @type enumclass: type @param name: enumclass member name to parse @type name: str @param ignore_case: if set to True, triggers case insensitive parsing @type ignore_case: bool @return: a member of enumclass, having such name @rtype: L{EnumItem} @raise EnumValueError: when such name is not found in enumclass's members """ if isinstance(name, string) and ignore_case: names = enumclass._namesci name = name.lower() else: names = enumclass._names if name in names: return enumclass.__dict__[ names[name] ] else: raise EnumMemberError('No such item {0} in {1}'.format(name, enumclass)) @staticmethod def tostring(item): """ Return a string representation of the enum item. @param item: an enum item to be converted to a string @type item: L{EnumItem} @return: the value of the enum member @rtype: str """ return item.name @staticmethod def ismember(item, enumclass): """ Return True if item is a member of enumclass. @param enumclass: target enumeration type @type enumclass: type @param item: the enum item to be tested @type item: L{EnumItem} @rtype: bool """ if not issubclass(enumclass, enum): raise TypeError(enumclass) return item.enum is enumclass class ItemNotFoundError(KeyError): pass class InvalidKeyError(KeyError): pass class DuplicateKeyError(InvalidKeyError): pass class AbstractIndexer(object): @abstractmethod def __getitem__(self, i): pass @abstractmethod def _getinternal(self, i): """ Implementing classes are expected to provide direct access to the requested element in the internal data structure via this method. """ pass class BaseDictionaryContainer(AbstractIndexer): """ Base class which defines the behavior of a read only key-value collection container. @note: Methods for editing an existing dictionary are also defined in the base class, but left internal on purpose. Subclasses which are supposed to be write-enabled containers must provide their own public methods for editing which might do some custom work and then finally call any of the internal methods in the base class to do the real data editing. @param items: an initialization dictionary @param restrict: a list of keys allowed for this dictionary """ def __init__(self, items=None, restrict=None): self._keys = None self._items = OrderedDict({}) if restrict: self._keys = frozenset(restrict) if items is not None: self._set_items(items) def __getitem__(self, key): try: return self._items[key] except KeyError: raise self._exception(key) def _getinternal(self, key): return self._items[key] def __contains__(self, item): return item in self._items def __len__(self): return len(self._items) def __nonzero__(self): return self.__bool__() def __bool__(self): return len(self) > 0 @property def _exception(self): return ItemNotFoundError @property def length(self): return len(self) def keys(self): return self._items.keys() def __iter__(self): return iter(self._items) def __repr__(self): return '<{0.__class__.__name__}: {0.length} items>'.format(self) def _set_items(self, new_items): new_items = OrderedDict(new_items) if self._keys and not self._keys.issuperset(new_items): raise InvalidKeyError("One or more of the keys provided are not allowed for this collection.") self._items = new_items def _update_items(self, new_items={ }, **named_items): new_items = OrderedDict(new_items) if self._keys: if not set(self).issuperset(new_items) or not set(self).issuperset(named_items): raise ItemNotFoundError("One or more of the keys provided were not found in this collection.") self._items.update(new_items) self._items.update(named_items) def _append_item(self, key, item): if self._keys and key not in self._keys: raise InvalidKeyError("Key {0} is not allowed for this collection.".format(key)) if key in self: raise DuplicateKeyError("Key {0} already exists in this collection.".format(key)) self._items[key] = item def _remove_item(self, key): if key not in self._items: raise self._exception(key) del self._items[key] class ReadOnlyDictionaryContainer(BaseDictionaryContainer): """ This is a write-once container, which is filled with items only at object construction. """ pass class DictionaryContainer(BaseDictionaryContainer): """ Write-enabled Dictionary Container. New items can be added using a public C{append} method. Subclasses may also override the internal C{_update} and C{_set} to expose them to the clients. """ def __init__(self, items=None, restrict=None): super(DictionaryContainer, self).__init__(items, restrict) def append(self, key, item): """ Append a new key-value to the collection. @param key: key @param item: value @raise InvalidKeyError: when the key is not allowed for this container @raise DuplicateKeyError: when such a key already exists """ self._append_item(key, item) def _set(self, new_items): """ Set the collection to the dictionary provided in the new_items parameter. @param new_items: the new value of the dictionary container @type new_items: dict """ self._set_items(new_items) def _update(self, new_items={ }, **named_items): """ Update the collection with the dictionary provided in the C{new_items} parameter. Update also specific items with the values provided as keyword arguments. @param new_items: a dictionary that provides new values for certain keys @type new_items: dict """ self._update_items(new_items, **named_items) def _remove(self, item): """ Delete C{item}. @param item: key to remove """ self._remove_item(item) class CollectionIndexError(IndexError): pass class BaseCollectionContainer(AbstractIndexer): """ Base class which defines the behavior of a read-only collection container. @note: Methods for editing an existing collection are also defined in the base class, but left internal on purpose. Subclasses which are supposed to be write-enabled containers must provide their own public methods for editing which might do some custom work and then finally call any of the internal methods in the base class to do the real data editing. @param items: initialization list @type items: list @param type: if defined, makes the container type-safe @type type: type @param start_index: the index of the zero element @type start_index: int """ def __init__(self, items=None, type=None, start_index=0): self._items = [ ] self._type = type if not (isinstance(start_index, int) or start_index >= 0): raise ValueError('start_index must be a positive integer.') self._start = start_index if items is not None: self._update_items(items) def __fix(self, i): if i is not None and i >= 0: if i < self._start: return None return i - self._start else: return i def __getitem__(self, i): try: if isinstance(i, slice): sl = slice(self.__fix(i.start), self.__fix(i.stop), i.step) return self._items[sl] else: if 0 <= i < self._start: raise IndexError return self._items[self.__fix(i)] except IndexError: if len(self) > 0: raise self._exception('Position {0} is out of range [{1}, {2}]'.format( i, self.start_index, self.last_index)) else: raise self._exception('This collection is empty.') def _getinternal(self, i): return self._items[i] def __contains__(self, item): return item in self._items def __len__(self): return len(self._items) def __nonzero__(self): return self.__bool__() def __bool__(self): return len(self) > 0 @property def _exception(self): return CollectionIndexError @property def length(self): return len(self) @property def start_index(self): return self._start @property def last_index(self): length = len(self._items) if length > 0: return length + self._start - 1 else: return None def __iter__(self): return iter(self._items) def __repr__(self): return '<{0.__class__.__name__}: {0.length} items>'.format(self) def _append_item(self, item): if self._type: if not isinstance(item, self._type): raise TypeError("Item {0} is not of the required {1} type.".format( item, self._type.__name__)) self._items.append(item) return len(self) + self._start - 1 def _update_items(self, new_items): if self._type: for a in new_items: if not isinstance(a, self._type): raise TypeError("Item {0} is not of the required {1} type.".format( a, self._type.__name__)) self._items = list(new_items) def _sort(self): self._items.sort() class ReadOnlyCollectionContainer(BaseCollectionContainer): """ This is a write-once container, which is filled with items only at object construction. """ pass class CollectionContainer(BaseCollectionContainer): """ Write-enabled Collection Container. New items can be added using a public C{append} method. Subclasses may also override the internal C{_update} to expose it to the clients. """ def __init__(self, items=None, type=None, start_index=0): super(CollectionContainer, self).__init__(items, type, start_index) def append(self, item): """ Append a new item to the collection. @param item: the new item to append @return: the index of the new element @rtype: int @raise TypeError: when the container is type-safe and item has an incorrect type """ return self._append_item(item) def _update(self, new_items): """ Set the collection to the list provided in the new_items parameter. @param new_items: a list providing the new items for the container @type new_items: list """ self._update_items(new_items) class AbstractContainer(object): """ Defines the behavior of a high-level object, which can hold an array of elements. Implementing classes automatically provide iterable and index/key based access to those objects in a read-only encapsulated manner. This is an abstract class with an abstract property C{_children}. Subclasses must override this property. The overridden implementation is usually extremely simple - you just need to return a reference to an iterable and subscriptable object, containing the elements. """ __metaclass__ = ABCMeta def __getitem__(self, i): return self._children[i] def __len__(self): return len(self._children) def __nonzero__(self): return True __bool__ = __nonzero__ def __iter__(self): for i in self._children: yield i @abstractproperty def _children(self): pass class Container(AbstractContainer): """ Generic implementation of L{AbstractContainer}. Provides an easy way to encapsulate class properties that behave like read-only collections or dictionaries. This container is super lightweight and completely dynamic: it serves as a proxy to an internal list or dict and stores no data in its own instance. Owning classes are therefore free to modify those internal data structures, which provides advantages over using L{ReadOnlyCollectionContainer}s. """ def __init__(self, data): self._data = data @property def _children(self): return self._data class AbstractNIContainer(AbstractContainer): """ Same as the L{AbstractContainer}, but provides access to the child elements through C{AbstractNativeIndexer._getinternal} instead of the standard __getitem__. Therefore, the C{self._children} property must return an object which implements L{AbstractIndexer}. """ def __getitem__(self, i): return self._children._getinternal(i) try: from collections import OrderedDict as _dict class OrderedDict(_dict): pass except ImportError: import UserDict class OrderedDict(dict, UserDict.DictMixin): def __init__(self, *args, **kwds): if len(args) > 1: raise TypeError('expected at most 1 arguments, got {0}'.format(len(args))) try: self.__end except AttributeError: self.clear() self.update(*args, **kwds) def clear(self): self.__end = end = [] end += [None, end, end] # sentinel node for doubly linked list self.__map = {} # key --> [key, prev, next] dict.clear(self) def __setitem__(self, key, value): if key not in self: end = self.__end curr = end[1] curr[2] = end[1] = self.__map[key] = [key, curr, end] dict.__setitem__(self, key, value) def __delitem__(self, key): dict.__delitem__(self, key) key, prev, next = self.__map.pop(key) prev[2] = next next[1] = prev def __iter__(self): end = self.__end curr = end[2] while curr is not end: yield curr[0] curr = curr[2] def __reversed__(self): end = self.__end curr = end[1] while curr is not end: yield curr[0] curr = curr[1] def popitem(self, last=True): if not self: raise KeyError('dictionary is empty') if last: key = next(reversed(self)) else: key = next(iter(self)) value = self.pop(key) return key, value def __reduce__(self): items = [[k, self[k]] for k in self] tmp = self.__map, self.__end del self.__map, self.__end inst_dict = vars(self).copy() self.__map, self.__end = tmp if inst_dict: return (self.__class__, (items,), inst_dict) return self.__class__, (items,) def keys(self): return list(self) setdefault = UserDict.DictMixin.setdefault update = UserDict.DictMixin.update pop = UserDict.DictMixin.pop values = UserDict.DictMixin.values items = UserDict.DictMixin.items iterkeys = UserDict.DictMixin.iterkeys itervalues = UserDict.DictMixin.itervalues iteritems = UserDict.DictMixin.iteritems def __repr__(self): if not self: return '{0}()'.format(self.__class__.__name__) return '{0}({1!r})'.format(self.__class__.__name__, self.items()) def copy(self): return self.__class__(self) @classmethod def fromkeys(cls, iterable, value=None): d = cls() for key in iterable: d[key] = value return d def __eq__(self, other): if isinstance(other, OrderedDict): return len(self)==len(other) and self.items() == other.items() return dict.__eq__(self, other) def __ne__(self, other): return not self == other python-csb-1.2.3+dfsg.orig/csb/statistics/0000755000000000000000000000000012300362004017106 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/statistics/rand.py0000666000000000000000000001617512266476572020455 0ustar rootroot""" Random number generators """ def probability_transform(shape, inv_cum, cum_min=0., cum_max=1.): """ Generic sampler based on the probability transform. @param shape: shape of the random sample @param inv_cum: inversion of the cumulative density function from which one seeks to sample @param cum_min: lower value of the cumulative distribution @param cum_max: upper value of the cumulative distribution @return: random variates of the PDF implied by the inverse cumulative distribution """ from numpy.random import random return inv_cum(cum_min + random(shape) * (cum_max - cum_min)) def truncated_gamma(shape=None, alpha=1., beta=1., x_min=None, x_max=None): """ Generate random variates from a lower-and upper-bounded gamma distribution. @param shape: shape of the random sample @param alpha: shape parameter (alpha > 0.) @param beta: scale parameter (beta >= 0.) @param x_min: lower bound of variate @param x_max: upper bound of variate @return: random variates of lower-bounded gamma distribution """ from scipy.special import gammainc, gammaincinv from numpy.random import gamma from numpy import inf if x_min is None and x_max is None: return gamma(alpha, 1 / beta, shape) elif x_min is None: x_min = 0. elif x_max is None: x_max = inf x_min = max(0., x_min) x_max = min(1e300, x_max) a = gammainc(alpha, beta * x_min) b = gammainc(alpha, beta * x_max) return probability_transform(shape, lambda x, alpha=alpha: gammaincinv(alpha, x), a, b) / beta def truncated_normal(shape=None, mu=0., sigma=1., x_min=None, x_max=None): """ Generates random variates from a lower-and upper-bounded normal distribution @param shape: shape of the random sample @param mu: location parameter @param sigma: width of the distribution (sigma >= 0.) @param x_min: lower bound of variate @param x_max: upper bound of variate @return: random variates of lower-bounded normal distribution """ from scipy.special import erf, erfinv from numpy.random import standard_normal from numpy import inf, sqrt if x_min is None and x_max is None: return standard_normal(shape) * sigma + mu elif x_min is None: x_min = -inf elif x_max is None: x_max = inf x_min = max(-1e300, x_min) x_max = min(+1e300, x_max) var = sigma ** 2 + 1e-300 sigma = sqrt(2 * var) a = erf((x_min - mu) / sigma) b = erf((x_max - mu) / sigma) return probability_transform(shape, erfinv, a, b) * sigma + mu def sample_dirichlet(alpha, n_samples=1): """ Sample points from a dirichlet distribution with parameter alpha. @param alpha: alpha parameter of a dirichlet distribution @type alpha: array """ from numpy import array, sum, transpose, ones from numpy.random import gamma alpha = array(alpha, ndmin=1) X = gamma(alpha, ones(len(alpha)), [n_samples, len(alpha)]) return transpose(transpose(X) / sum(X, -1)) def sample_sphere3d(radius=1., n_samples=1): """ Sample points from 3D sphere. @param radius: radius of the sphere @type radius: float @param n_samples: number of samples to return @type n_samples: int @return: n_samples times random cartesian coordinates inside the sphere @rtype: numpy array """ from numpy.random import random from numpy import arccos, transpose, cos, sin, pi, power r = radius * power(random(n_samples), 1 / 3.) theta = arccos(2. * (random(n_samples) - 0.5)) phi = 2 * pi * random(n_samples) x = cos(phi) * sin(theta) * r y = sin(phi) * sin(theta) * r z = cos(theta) * r return transpose([x, y, z]) def sample_from_histogram(p, n_samples=1): """ returns the indice of bin according to the histogram p @param p: histogram @type p: numpy.array @param n_samples: number of samples to generate @type n_samples: integer """ from numpy import add, less, argsort, take, arange from numpy.random import random indices = argsort(p) indices = take(indices, arange(len(p) - 1, -1, -1)) c = add.accumulate(take(p, indices)) / add.reduce(p) return indices[add.reduce(less.outer(c, random(n_samples)), 0)] def gen_inv_gaussian(a, b, p, burnin=10): """ Sampler based on Gibbs sampling. Assumes scalar p. """ from numpy.random import gamma from numpy import sqrt s = a * 0. + 1. if p < 0: a, b = b, a for i in range(burnin): l = b + 2 * s m = sqrt(l / a) x = inv_gaussian(m, l, shape=m.shape) s = gamma(abs(p) + 0.5, x) if p >= 0: return x else: return 1 / x def inv_gaussian(mu=1., _lambda=1., shape=None): """ Generate random samples from inverse gaussian. """ from numpy.random import standard_normal, random from numpy import sqrt, less_equal, clip mu_2l = mu / _lambda / 2. Y = mu * standard_normal(shape) ** 2 X = mu + mu_2l * (Y - sqrt(4 * _lambda * Y + Y ** 2)) U = random(shape) m = less_equal(U, mu / (mu + X)) return clip(m * X + (1 - m) * mu ** 2 / X, 1e-308, 1e308) def random_rotation(A, n_iter=10, initial_values=None): """ Generation of three-dimensional random rotations in fitting and matching problems, Habeck 2009. Generate random rotation R from:: exp(trace(dot(transpose(A), R))) @param A: generating parameter @type A: 3 x 3 numpy array @param n_iter: number of gibbs sampling steps @type n_iter: integer @param initial_values: initial euler angles alpha, beta and gamma @type initial_values: tuple @rtype: 3 x 3 numpy array """ from numpy import cos, sin, dot, pi, clip from numpy.linalg import svd, det from random import vonmisesvariate, randint from csb.numeric import euler def sample_beta(kappa, n=1): from numpy import arccos from csb.numeric import log, exp from numpy.random import random u = random(n) if kappa != 0.: x = clip(1 + 2 * log(u + (1 - u) * exp(-kappa)) / kappa, -1., 1.) else: x = 2 * u - 1 if n == 1: return arccos(x)[0] else: return arccos(x) U, L, V = svd(A) if det(U) < 0: L[2] *= -1 U[:, 2] *= -1 if det(V) < 0: L[2] *= -1 V[2] *= -1 if initial_values is None: beta = 0. else: alpha, beta, gamma = initial_values for _i in range(n_iter): ## sample alpha and gamma phi = vonmisesvariate(0., clip(cos(beta / 2) ** 2 * (L[0] + L[1]), 1e-308, 1e10)) psi = vonmisesvariate(pi, sin(beta / 2) ** 2 * (L[0] - L[1])) u = randint(0, 1) alpha = 0.5 * (phi + psi) + pi * u gamma = 0.5 * (phi - psi) + pi * u ## sample beta kappa = cos(phi) * (L[0] + L[1]) + cos(psi) * (L[0] - L[1]) + 2 * L[2] beta = sample_beta(kappa) return dot(U, dot(euler(alpha, beta, gamma), V)) python-csb-1.2.3+dfsg.orig/csb/statistics/scalemixture.py0000666000000000000000000003576712266476572022246 0ustar rootroot""" Approximation of a distribution as a mixture of gaussians with a zero mean but different sigmas """ import numpy.random import csb.core import csb.statistics.ars import csb.statistics.rand from csb.core import typedproperty from abc import abstractmethod, ABCMeta from csb.numeric import log, exp, approx_psi, inv_psi, d_approx_psi from scipy.special import psi, kve from csb.statistics import harmonic_mean, geometric_mean from csb.statistics.pdf import AbstractEstimator, AbstractDensity, BaseDensity from csb.statistics.pdf import Gamma, InverseGamma, NullEstimator def inv_digamma_minus_log(y, tol=1e-10, n_iter=100): """ Solve y = psi(alpha) - log(alpha) for alpha by fixed point integration. """ if y >= -log(6.): x = 1 / (2 * (1 - exp(y))) else: x = 1.e-10 for _i in range(n_iter): z = approx_psi(x) - log(x) - y if abs(z) < tol: break x -= x * z / (x * d_approx_psi(x) - 1) x = abs(x) return x class ScaleMixturePriorEstimator(AbstractEstimator): """ Prior on the scales of a L{ScaleMixture}, which determines how the scales are estimated. """ __metaclass__ = ABCMeta @abstractmethod def get_scale_estimator(self): """ Return an appropriate estimator for the scales of the mixture distribution under this prior. """ pass class ScaleMixturePrior(object): """ Prior on the scales of a L{ScaleMixture}, which determines how the scales are estimated. """ def __init__(self, *args): super(ScaleMixturePrior, self).__init__(*args) self._scale = None self._scale_estimator = NullEstimator() @property def scale_estimator(self): return self._scale_estimator @property def estimator(self): return self._estimator @estimator.setter def estimator(self, strategy): if not isinstance(strategy, AbstractEstimator): raise TypeError(strategy) self._estimator = strategy if isinstance(strategy, ScaleMixturePriorEstimator): self._scale_estimator = strategy.get_scale_estimator() else: self._scale_estimator = NullEstimator() class ScaleMixture(BaseDensity): """ Robust probabilistic superposition and comparison of protein structures Martin Mechelke and Michael Habeck Represenation of a distribution as a mixture of gaussians with a mean of zero and different inverse variances/scales. The number of scales equals the number of datapoints. The underlying family is determined by a prior L{ScaleMixturePrior} on the scales. Choosing a L{GammaPrior} results in Stundent-t posterior, wheras a L{InvGammaPrior} leads to a K-Distribution as posterior. """ def __init__(self, scales=numpy.array([1., 1.]), prior=None, d=3): super(ScaleMixture, self).__init__() self._register('scales') self._d = d self.set_params(scales=scales) self._prior = prior if self._prior is not None: self.estimator = self._prior.scale_estimator @property def scales(self): return numpy.squeeze(self['scales']) @scales.setter def scales(self, value): if not isinstance(value, csb.core.string) and \ isinstance(value, (numpy.ndarray, list, tuple)): self['scales'] = numpy.array(value) else: raise ValueError("numpy array expected") @property def prior(self): return self._prior @prior.setter def prior(self, value): if not isinstance(value, ScaleMixturePrior): raise TypeError(value) self._prior = value self.estimator = self._prior.scale_estimator def log_prob(self, x): from csb.numeric import log_sum_exp dim = self._d s = self.scales log_p = numpy.squeeze(-numpy.multiply.outer(x * x, 0.5 * s)) + \ numpy.squeeze(dim * 0.5 * (log(s) - log(2 * numpy.pi))) if self._prior is not None: log_p += numpy.squeeze(self._prior.log_prob(s)) return log_sum_exp(log_p.T, 0) def random(self, shape=None): s = self.scales if shape is None: return numpy.random.normal() * s[numpy.random.randint(len(s))] else: #n = s.shape[0] nrv = numpy.random.normal(size=shape) indices = numpy.random.randint(len(s), size=shape) return s[indices] * nrv class ARSPosteriorAlpha(csb.statistics.ars.LogProb): """ This class represents the posterior distribution of the alpha parameter of the Gamma and Inverse Gamma prior, and allows sampling using adaptive rejection sampling L{ARS}. """ def __init__(self, a, b, n): self.a = float(a) self.b = float(b) self.n = float(n) def __call__(self, x): from scipy.special import gammaln return self.a * x - \ self.n * gammaln(numpy.clip(x, 1e-308, 1e308)) + \ self.b * log(x), \ self.a - self.n * psi(x) + self.b / x def initial_values(self, tol=1e-10): """ Generate initial values by doing fixed point iterations to solve for alpha """ n, a, b = self.n, self.a, self.b if abs(b) < 1e-10: alpha = inv_psi(a / n) else: alpha = 1. z = tol + 1. while abs(z) > tol: z = n * psi(alpha) - \ b / numpy.clip(alpha, 1e-300, 1e300) - a alpha -= z / (n * d_approx_psi(alpha) - b / (alpha ** 2 + 1e-300)) alpha = numpy.clip(alpha, 1e-100, 1e300) return numpy.clip(alpha - 1 / (n + 1e-300), 1e-100, 1e300), \ alpha + 1 / (n + 1e-300), alpha class GammaPosteriorSampler(ScaleMixturePriorEstimator): def __init__(self): super(GammaPosteriorSampler, self).__init__() self.n_samples = 2 def get_scale_estimator(self): return GammaScaleSampler() def estimate(self, context, data): """ Generate samples from the posterior of alpha and beta. For beta the posterior is a gamma distribution and analytically acessible. The posterior of alpha can not be expressed analytically and is aproximated using adaptive rejection sampling. """ pdf = GammaPrior() ## sufficient statistics a = numpy.mean(data) b = exp(numpy.mean(log(data))) v = numpy.std(data) ** 2 n = len(data) beta = a / v alpha = beta * a samples = [] for _i in range(self.n_samples): ## sample beta from Gamma distribution beta = numpy.random.gamma(n * alpha + context._hyper_beta.alpha, 1 / (n * a + context._hyper_beta.beta)) ## sample alpha with ARS logp = ARSPosteriorAlpha(n * log(beta * b)\ - context.hyper_alpha.beta, context.hyper_alpha.alpha - 1., n) ars = csb.statistics.ars.ARS(logp) ars.initialize(logp.initial_values()[:2], z0=0.) alpha = ars.sample() if alpha is None: raise ValueError("ARS failed") samples.append((alpha, beta)) pdf.alpha, pdf.beta = samples[-1] return pdf class GammaPosteriorMAP(ScaleMixturePriorEstimator): def __init__(self): super(GammaPosteriorMAP, self).__init__() def get_scale_estimator(self): return GammaScaleMAP() def estimate(self, context, data): """ Estimate alpha and beta from their posterior """ pdf = GammaPrior() s = data[0].mean() y = data[1].mean() - log(s) - 1. alpha = abs(inv_digamma_minus_log(numpy.clip(y, - 1e308, - 1e-300))) beta = alpha / s pdf.alpha, pdf.beta = alpha, beta return pdf class InvGammaPosteriorSampler(ScaleMixturePriorEstimator): def __init__(self): super(InvGammaPosteriorSampler, self).__init__() self.n_samples = 2 def get_scale_estimator(self): return InvGammaScaleSampler() def estimate(self, context, data): """ Generate samples from the posterior of alpha and beta. For beta the posterior is a gamma distribution and analytically acessible. The posterior of alpha can not be expressed analytically and is aproximated using adaptive rejection sampling. """ pdf = GammaPrior() ## sufficient statistics h = harmonic_mean(numpy.clip(data, 1e-308, 1e308)) g = geometric_mean(numpy.clip(data, 1e-308, 1e308)) n = len(data) samples = [] a = numpy.mean(1 / data) v = numpy.std(1 / data) ** 2 beta = a / v alpha = beta * a for i in range(self.n_samples): ## sample alpha with ARS logp = ARSPosteriorAlpha(n * (log(beta) - log(g)) - context.hyper_alpha.beta, context.hyper_alpha.alpha - 1., n) ars = csb.statistics.ars.ARS(logp) ars.initialize(logp.initial_values()[:2], z0=0.) alpha = numpy.abs(ars.sample()) if alpha is None: raise ValueError("Sampling failed") ## sample beta from Gamma distribution beta = numpy.random.gamma(n * alpha + context.hyper_beta.alpha, \ 1 / (n / h + context.hyper_beta.beta)) samples.append((alpha, beta)) pdf.alpha, pdf.beta = samples[-1] return pdf class InvGammaPosteriorMAP(ScaleMixturePriorEstimator): def __init__(self): super(InvGammaPosteriorMAP, self).__init__() def get_scale_estimator(self): return InvGammaScaleMAP() def estimate(self, context, data): """ Generate samples from the posterior of alpha and beta. For beta the posterior is a gamma distribution and analytically acessible. The posterior of alpha can not be expressed analytically and is aproximated using adaptive rejection sampling. """ pdf = GammaPrior() y = log(data).mean() - log((data ** -1).mean()) alpha = inv_digamma_minus_log(numpy.clip(y, - 1e308, - 1e-300)) alpha = abs(alpha) beta = numpy.clip(alpha / (data ** (-1)).mean(), 1e-100, 1e100) pdf.alpha, pdf.beta = alpha, beta return pdf class GammaScaleSampler(AbstractEstimator): """ Sample the scalies given the data """ def estimate(self, context, data): pdf = ScaleMixture() alpha = context.prior.alpha beta = context.prior.beta d = context._d if len(data.shape) == 1: data = data[:, numpy.newaxis] a = alpha + 0.5 * d * len(data.shape) b = beta + 0.5 * data.sum(-1) ** 2 s = numpy.clip(numpy.random.gamma(a, 1. / b), 1e-20, 1e10) pdf.scales = s context.prior.estimate(s) pdf.prior = context.prior return pdf class GammaScaleMAP(AbstractEstimator): """ MAP estimator of the scales """ def estimate(self, context, data): pdf = ScaleMixture() alpha = context.prior.alpha beta = context.prior.beta d = context._d if len(data.shape) == 1: data = data[:, numpy.newaxis] a = alpha + 0.5 * d * len(data.shape) b = beta + 0.5 * data.sum(-1) ** 2 s = a / b log_s = psi(a) - log(b) pdf.scales = s context.prior.estimate([s, log_s]) pdf.prior = context.prior return pdf class InvGammaScaleSampler(AbstractEstimator): """ Sample the scales given the data """ def estimate(self, context, data): pdf = ScaleMixture() alpha = context.prior.alpha beta = context.prior.beta d = context._d if len(data.shape) == 1: data = data[:, numpy.newaxis] p = -alpha + 0.5 * d b = 2 * beta a = 1e-5 + data.sum(-1) ** 2 s = csb.statistics.rand.gen_inv_gaussian(a, b, p) s = numpy.clip(s, 1e-300, 1e300) pdf.scales = s context.prior.estimate(s) pdf.prior = context.prior return pdf class InvGammaScaleMAP(AbstractEstimator): """ MAP estimator of the scales """ def estimate(self, context, data): pdf = ScaleMixture() alpha = context.prior.alpha beta = context.prior.beta d = context._d if len(data.shape) == 1: data = data[:, numpy.newaxis] p = -alpha + 0.5 * d b = 2 * beta a = 1e-5 + data.sum(-1) ** 2 s = numpy.clip((numpy.sqrt(b) * kve(p + 1, numpy.sqrt(a * b))) / (numpy.sqrt(a) * kve(p, numpy.sqrt(a * b))), 1e-10, 1e10) pdf.scales = s context.prior.estimate(s) pdf.prior = context.prior return pdf class GammaPrior(ScaleMixturePrior, Gamma): """ Gamma prior on mixture weights including a weak gamma prior on its parameter. """ def __init__(self, alpha=1., beta=1., hyper_alpha=(4., 1.), hyper_beta=(2., 1.)): super(GammaPrior, self).__init__(alpha, beta) self._hyper_alpha = Gamma(*hyper_alpha) self._hyper_beta = Gamma(*hyper_beta) self.estimator = GammaPosteriorSampler() @typedproperty(AbstractDensity) def hyper_beta(): pass @typedproperty(AbstractDensity) def hyper_alpha(): pass def log_prob(self, x): a, b = self['alpha'], self['beta'] l_a = self._hyper_alpha(a) l_b = self._hyper_beta(b) return super(GammaPrior, self).log_prob(x) + l_a + l_b class InvGammaPrior(ScaleMixturePrior, InverseGamma): """ Inverse Gamma prior on mixture weights including a weak gamma prior on its parameter. """ def __init__(self, alpha=1., beta=1., hyper_alpha=(4., 1.), hyper_beta=(2., 1.)): super(InvGammaPrior, self).__init__(alpha, beta) self._hyper_alpha = Gamma(*hyper_alpha) self._hyper_beta = Gamma(*hyper_beta) self.estimator = InvGammaPosteriorSampler() @typedproperty(AbstractDensity) def hyper_beta(): pass @typedproperty(AbstractDensity) def hyper_alpha(): pass def log_prob(self, x): a, b = self['alpha'], self['beta'] l_a = self._hyper_alpha(a) l_b = self._hyper_beta(b) return super(InvGammaPrior, self).log_prob(x) + l_a + l_b python-csb-1.2.3+dfsg.orig/csb/statistics/samplers/0000755000000000000000000000000012300362004020734 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/statistics/samplers/mc/0000755000000000000000000000000012300362004021333 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/statistics/samplers/mc/neqsteppropagator.py0000666000000000000000000011032712266476572025526 0ustar rootroot""" Propagator class employing stepwise trajectories as used in the NCMC algorithm (Nilmeier et al., "Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation", PNAS 2011) """ import csb import numpy from abc import ABCMeta, abstractmethod from csb.statistics.samplers.mc import TrajectoryBuilder, Trajectory, augment_state, PropagationResult from csb.statistics.samplers.mc.propagators import AbstractPropagator, MDPropagator, HMCPropagator from csb.numeric import InvertibleMatrix from csb.numeric.integrators import FastLeapFrog class NonequilibriumTrajectory(Trajectory): """ Trajectory holding additional information about energy difference the Jacobian. @param items: sequence of trajectory states @type items: list of L{State}s @param heat: heat produced during the trajectory @type heat: float @param work: work expended during the trajectory @type work: float @param deltaH: energy difference between initial and final states @type deltaH: float @param jacobian: product of Jacobians of perturbations applied in the calculation of the trajectory @type jacobian: float """ def __init__(self, items, heat=0.0, work=0.0, deltaH=0.0, jacobian=1.0, stats=None): super(NonequilibriumTrajectory, self).__init__(items, heat=heat, work=work) self._deltaH = None self.deltaH = deltaH self._jacobian = None self.jacobian = jacobian self._stats = None self.stats = stats @property def jacobian(self): return self._jacobian @jacobian.setter def jacobian(self, value): self._jacobian = value @property def deltaH(self): return self._deltaH @deltaH.setter def deltaH(self, value): self._deltaH = value @property def stats(self): return self._stats @stats.setter def stats(self, value): self._stats = value class AbstractSystemInfo(object): """ Subclasses hold all information describing a current system setup (Hamiltonian, boundaries, ...) """ pass class PerturbationResult(Trajectory): """ Instances hold the result of a perturbation. @param items: list of states defining a phase-space trajectory @type items: list of L{AbstractState}s @param work: work performed on the system during perturbation @type work: float @param jacobian: jacobian of the perturbation @type jacobian: float @param perturbed_sys: L{AbstractSystemInfo} instance describing the perturbed system @type perturbed_sys: L{AbstractSystemInfo} """ def __init__(self, items, perturbed_sys, work, heat=0.0, jacobian=1.0): super(PerturbationResult, self).__init__(items, heat, work) self._jacobian = None self.jacobian = jacobian self._perturbed_sys = None self.perturbed_sys = perturbed_sys @property def jacobian(self): return self._jacobian @jacobian.setter def jacobian(self, value): self._jacobian = value @property def perturbed_sys(self): return self._perturbed_sys @perturbed_sys.setter def perturbed_sys(self, value): self._perturbed_sys = value class Protocol(object): """ Describes a stepwise protocol as in Nilmeier et al. (2011). @param steps: the steps making up the protocol @type steps: list of L{Step}s """ def __init__(self, steps): self._steps = None self.steps = steps @property def steps(self): """ The steps making up the protocol """ return self._steps @steps.setter def steps(self, value): self._steps = value class Step(object): """ Defines a step in an NCMC-like stepwise protocol. @param perturbation: The perturbation of the system @type perturbation: L{AbstractPerturbation} @param propagation: The propagation of the perturbed system @type propagation: L{AbstractPropagation} """ def __init__(self, perturbation, propagation): self._perturbation = None self.perturbation = perturbation self._propagation = None self.propagation = propagation self._perform = None self.perform = self._perform_pert_prop def _perform_pert_prop(self, state, extra_info=None): ''' First, perform the perturbation, and then the propagation. Override this in a subclass if you want to pass on extra information to the next step in the protocol or if you want to gather some statistics on what happens in the intermediate steps. @param state: state to be evolved @type state: L{State} @param extra_info: possible extra information resulting from previous steps @type extra_info: any type @rtype: L{list} containing a short trajectory consisting of the initial and the evolved state, possible extra information which will be passed on to the next step in the protocol and possible subclasses of L{AbstractStepStatistics} containing information on what happend in the step. ''' perturbation_result = self.perturbation(state) propagation_result = self.propagation(perturbation_result.final) result_state = propagation_result.final shorttraj = NonequilibriumTrajectory([state, result_state], heat=propagation_result.heat, work=perturbation_result.work, jacobian=perturbation_result.jacobian) return shorttraj, None, None def _perform_prop_pert(self, state, extra_info=None): ''' First, perform the propagation, and then the perturbation. Override this in a subclass if you want to pass on extra information to the next step in the protocol or if you want to gather some statistics on what happens in the intermediate steps. @param state: state to be evolved @type state: L{State} @param extra_info: possible extra information resulting from previous steps @type extra_info: any type @rtype: L{list} containing a short trajectory consisting of the initial and the evolved state, possible extra information which will be passed on to the next step in the protocol and possible subclasses of L{AbstractStepStatistics} containing information on what happend in the step. ''' propagation_result = self.propagation(state) perturbation_result = self.perturbation(propagation_result.final) result_state = perturbation_result.final shorttraj = NonequilibriumTrajectory([state, result_state], heat=propagation_result.heat, work=perturbation_result.work, jacobian=perturbation_result.jacobian) return shorttraj, None, None def set_perturbation_first(self): """ Perform first perturbation, then propagation """ self.perform = self._perform_pert_prop def set_propagation_first(self): """ Perform first propagation, then perturbation """ self.perform = self._perform_prop_pert @property def perturbation(self): return self._perturbation @perturbation.setter def perturbation(self, value): self._perturbation = value @property def propagation(self): return self._propagation @propagation.setter def propagation(self, value): self._propagation = value class ReducedHamiltonian(object): """ Describes a reduced Hamiltonian (Hamiltonian, its position gradient and the system temperature) @param log_prob: log probability of the PDF under consideration, that is, the negative potential energy of the system @type log_prob: callable @param gradient: gradient of the negative log probability of the PDF under consideration, that is, the gradient of the potential energy; function of position array and time @type gradient: callable @param temperature: system temperature @type temperature: float @param mass_matrix: system mass matrix @type mass_matrix: L{InvertibleMatrix} """ def __init__(self, log_prob, gradient=None, temperature=1.0, mass_matrix=None): self._log_prob = None self.log_prob = log_prob self._gradient = None self.gradient = gradient self._temperature = None self.temperature = temperature self._mass_matrix = None self.mass_matrix = mass_matrix def E(self, x): """ Potential energy of the system, aka negative log probability @param x: position vector @type x: 1D numpy array """ return -self.log_prob(x) def kinetic_energy(self, p): """ Kinetic energy of the system @param p: system momentum vector @type p: 1D numpy array """ if p is not None: if self.mass_matrix is None: return 0.5 * sum(p ** 2) else: if self.mass_matrix.is_unity_multiple: return 0.5 * sum(p ** 2) / self.mass_matrix[0][0] else: return 0.5 * numpy.dot(p, numpy.dot(self.mass_matrix.inverse, p)) else: return 0.0 def rlog_prob(self, x): """ Reduced log probability @param x: position vector @type x: 1D numpy array """ return self.log_prob(x) / self.temperature def rkinetic_energy(self, p): """ Reduced kinetic energy @param p: system momentum vector @type p: 1D numpy array """ return self.kinetic_energy(p) / self.temperature def __call__(self, x): """ Evaluates the reduced Hamiltionian at the state x @param x: system state @type x: L{State} """ return -self.rlog_prob(x.position) + self.rkinetic_energy(x.momentum) @property def log_prob(self): return self._log_prob @log_prob.setter def log_prob(self, value): self._log_prob = value @property def gradient(self): return self._gradient @gradient.setter def gradient(self, value): self._gradient = value @property def temperature(self): return self._temperature @temperature.setter def temperature(self, value): self._temperature = value @property def mass_matrix(self): return self._mass_matrix @mass_matrix.setter def mass_matrix(self, value): self._mass_matrix = value class AbstractPerturbation(object): """ Describes an abstract system perturbation @param sys_before: information about the system before the perturbation @type sys_before: L{AbstractSystemInfo} @param sys_after: information about the system after the perturbation @type sys_after: L{AbstractSystemInfo} @param param: parameters neccessary for system perturbation @type param: L{AbstractPerturbationParam} @param evaluate_work: Allows to switch off the work evaluation, which might not always be needed, in order to save computation time. @type evaluate_work: boolean """ __metaclass__ = ABCMeta def __init__(self, sys_before, sys_after, param=None, evaluate_work=True): self._sys_before = None self.sys_before = sys_before self._sys_after = None self.sys_after = sys_after self.param = param self._evaluate_work = None self.evaluate_work = evaluate_work @abstractmethod def _run_perturbator(self, state): """ Calculates the trajectory of the system while it is being perturbed. @param state: The initial system state @type state: L{State} @return: The trajectory of the system while it is being perturbed @rtype: L{Trajectory} """ pass @abstractmethod def _calculate_work(self, traj): """ Calculates the work expended during perturbation of the system. @param traj: The trajectory of the system while being perturbed @type traj: L{Trajectory} @return: The work expended during perturbation @rtype: float """ pass @abstractmethod def _calculate_jacobian(self, traj): """ Calculates the Jacobian determinant which reflects phase space compression during perturbation. @param traj: The trajectory of the system while being perturbed @type traj: L{Trajectory} @return: The Jacobian determinant @rtype: float """ pass def _evaluate(self, state): """ Performs the perturbation of the system and / or the state @param state: system state @type state: L{State} """ traj = self._run_perturbator(state) work = self._calculate_work(traj) jacobian = self._calculate_jacobian(traj) return PerturbationResult([traj.initial, traj.final], self.sys_after, work, jacobian=jacobian) def __call__(self, state): """ Performs the perturbation of the system and / or the state @param state: system state @type state: L{State} """ return self._evaluate(state) @property def sys_before(self): return self._sys_before @sys_before.setter def sys_before(self, value): self._sys_before = value @property def sys_after(self): return self._sys_after @sys_after.setter def sys_after(self, value): self._sys_after = value @property def param(self): return self._param @param.setter def param(self, value): self._param = value @property def evaluate_work(self): return self._evaluate_work @evaluate_work.setter def evaluate_work(self, value): self._evaluate_work = value class AbstractPropagation(object): """ Describes an abstract system propagation @param sys: information about the current system setup @type sys: L{AbstractSystemInfo} @param param: parameters neccessary for propagating the system @type param: L{AbstractPropagationParam} @param evaluate_heat: Allows to switch off the heat evaluation, which might not always be needed, in order to save computation time. @type evaluate_heat: boolean """ __metaclass__ = ABCMeta def __init__(self, sys, param, evaluate_heat=True): self._sys = None self.sys = sys self._param = None self.param = param self._evaluate_heat = None self.evaluate_heat = evaluate_heat @abstractmethod def _propagator_factory(self): """ Factory method which returns the propagator to be used for propagating the system. @return: Some propagator object @rtype: L{AbstractPropagator} """ @abstractmethod def _run_propagator(self, state): """ Propagates the system using the propagator instance returned by _propagator_factory(). @param state: Initial state @type state: L{State} @return: The result of the propagation @rtype: L{PropagationResult} """ pass @abstractmethod def _calculate_heat(self, traj): """ Calculates the heat resulting from system propagation. @param traj: The trajectory of the system during propagation @type traj: L{Trajectory} @return: The heat resulting from system propagation. @rtype: float """ pass def _evaluate(self, state): """ Performs the propagation of a state in the specified system @param state: system state @type state: L{State} """ traj = self._run_propagator(state) heat = self._calculate_heat(traj) return PropagationResult(traj.initial, traj.final, heat=heat) def __call__(self, state): """ Performs the propagation of a state in the specified system @param state: system state @type state: L{State} """ return self._evaluate(state) @property def sys(self): return self._sys @sys.setter def sys(self, value): self._sys = value @property def param(self): return self._param @param.setter def param(self, value): self._param = value @property def evaluate_heat(self): return self._evaluate_heat @evaluate_heat.setter def evaluate_heat(self, value): self._evaluate_heat = value class ReducedHamiltonianPerturbation(AbstractPerturbation): """ System perturbation by changing the reduced Hamiltonian @param sys_before: information about the system before the perturbation @type sys_before: L{AbstractSystemInfo} @param sys_after: information about the system after the perturbation @type sys_after: L{AbstractSystemInfo} @param evaluate_work: Allows to switch off the work evaluation, which might not always be needed, in order to save computation time. @type evaluate_work: boolean """ def __init__(self, sys_before, sys_after, evaluate_work=True): super(ReducedHamiltonianPerturbation, self).__init__(sys_before, sys_after, evaluate_work=evaluate_work) def _calculate_work(self, traj): work = 0.0 if self.evaluate_work == True: work = self.sys_after.hamiltonian(traj.final) - \ self.sys_before.hamiltonian(traj.initial) return work def _calculate_jacobian(self, traj): return 1.0 def _run_perturbator(self, state): return Trajectory([state, state]) class AbstractMCPropagation(AbstractPropagation): """ System propagation by some MC algorithm. @param sys: information about the current system setup @type sys: L{AbstractSystemInfo} @param param: parameters neccessary for propagating the system @type param: L{AbstractPropagationParam} @param evaluate_heat: Allows to switch off the heat evaluation, which might not always be needed, in order to save computation time. @type evaluate_heat: boolean """ ## Not neccessary, but otherwise epydoc complains def __init__(self, sys, param, evaluate_heat=True): super(AbstractMCPropagation, self).__init__(sys, param, evaluate_heat=True) def _calculate_heat(self, traj): heat = 0.0 if self.evaluate_heat == True: heat = self.sys.hamiltonian.E(traj.final.position) - \ self.sys.hamiltonian.E(traj.initial.position) return heat def _run_propagator(self, state): gen = self._propagator_factory() return gen.generate(state, self.param.iterations, False) class HMCPropagation(AbstractMCPropagation): """ System propagation by HMC @param sys: information about the current system setup @type sys: L{AbstractSystemInfo} @param param: parameters neccessary for propagating the system @type param: L{HMCPropagationParam} @param evaluate_heat: Allows to switch off the heat evaluation, which might not always be needed, in order to save computation time. @type evaluate_heat: boolean """ def __init__(self, sys, param, evaluate_heat=True): super(HMCPropagation, self).__init__(sys, param, evaluate_heat) if self.param.gradient is None: self.param.gradient = self.sys.hamiltonian.gradient def _set_mass_matrix(self, state): """ Sets the mass matrix in the param object. @param state: The initial state which is used to determine the dimension of the mass matrix @type state: L{State} """ if self.param.mass_matrix is None: d = len(state.position) self.param.mass_matrix = InvertibleMatrix(numpy.eye(d)) def _propagator_factory(self): gen = HMCPropagator(self.sys.hamiltonian, self.param.gradient, self.param.timestep, self.param.traj_length, temperature=self.sys.hamiltonian.temperature, integrator=self.param.integrator, mass_matrix=self.param.mass_matrix) return gen def _evaluate(self, state): self._set_mass_matrix(state) return super(HMCPropagation, self)._evaluate(state) @property def param(self): return self._param @param.setter def param(self, value): self._param = value class AbstractMDPropagation(AbstractPropagation): """ System propagation by some MD algorithm @param sys: information about the current system setup @type sys: L{AbstractSystemInfo} @param param: parameters neccessary for propagating the system @type param: L{MDPropagationParam} @param evaluate_heat: Allows to switch off the heat evaluation, which might not always be needed, in order to save computation time. @type evaluate_heat: boolean """ __metaclass__ = ABCMeta ## Not neccessary, but otherwise epydoc complains def __init__(self, sys, param, evaluate_heat=True): super(AbstractMDPropagation, self).__init__(sys, param, evaluate_heat=True) def _set_mass_matrix(self, state): """ Sets the mass matrix in the param object. @param state: The initial state which is used to determine the dimension of the mass matrix @type state: L{State} """ if self.param.mass_matrix is None: d = len(state.position) self.param.mass_matrix = InvertibleMatrix(numpy.eye(d)) def _augment_state(self, state): """ Augments the initial state by a momentum if none is defined. @param state: Initial state @type state: L{State} """ if state.momentum == None: state = augment_state(state, self.sys.hamiltonian.temperature, self.param.mass_matrix) return state def _run_propagator(self, state): gen = self._propagator_factory() state = self._augment_state(state) traj = gen.generate(state, self.param.traj_length) return traj class PlainMDPropagation(AbstractMDPropagation): """ System propagation by plain, microcanonical MD @param sys: information about the current system setup @type sys: L{AbstractSystemInfo} @param param: parameters neccessary for propagating the system @type param: L{PlainMDPropagationParam} @param evaluate_heat: Allows to switch off the heat evaluation, which might not always be needed, in order to save computation time. @type evaluate_heat: boolean """ ## Not neccessary, but otherwise epydoc is complaining def __init__(self, sys, param, evaluate_heat=True): super(PlainMDPropagation, self).__init__(sys, param, evaluate_heat=evaluate_heat) def _propagator_factory(self): return MDPropagator(self.param.gradient, self.param.timestep, mass_matrix=self.param.mass_matrix, integrator=self.param.integrator) def _calculate_heat(self, traj): heat = 0.0 if self.evaluate_heat == True: heat = self.sys.hamiltonian(traj.final) - self.sys.hamiltonian(traj.initial) return heat def _evaluate(self, state): self._set_mass_matrix(state) return super(PlainMDPropagation, self)._evaluate(state) class AbstractPerturbationParam(object): """ Subclasses hold informations required for different kinds of system perturbation """ pass class AbstractPropagationParam(object): """ Subclasses hold informations required for different kinds of system propagation """ pass class MDParam(object): """ Holds all required information for calculating a MD trajectory. @param timestep: integration timestep @type timestep: float @param traj_length: MD trajectory length @type traj_length: int @param gradient: gradient governing the equations of motion, function of position array and time @type gradient: callable @param temperature: System temperature for drawing momenta from the Maxwell distribution @type temperature: float @param integrator: Integration scheme to be utilized @type integrator: L{AbstractIntegrator} @param mass_matrix: mass matrix for kinetic energy definition @type mass_matrix: L{InvertibleMatrix} """ def __init__(self, timestep, traj_length, gradient, temperature=1.0, integrator=FastLeapFrog, mass_matrix=None): self._timestep = None self.timestep = timestep self._traj_length = None self.traj_length = traj_length self._gradient = None self.gradient = gradient self._temperature = None self.temperature = temperature self._integrator = None self.integrator = integrator self._mass_matrix = None self.mass_matrix = mass_matrix @property def timestep(self): return self._timestep @timestep.setter def timestep(self, value): self._timestep = value @property def traj_length(self): return self._traj_length @traj_length.setter def traj_length(self, value): self._traj_length = value @property def gradient(self): return self._gradient @gradient.setter def gradient(self, value): self._gradient = value @property def temperature(self): return self._temperature @temperature.setter def temperature(self, value): self._temperature = value @property def integrator(self): return self._integrator @integrator.setter def integrator(self, value): self._integrator = value @property def mass_matrix(self): return self._mass_matrix @mass_matrix.setter def mass_matrix(self, value): self._mass_matrix = value class HMCPropagationParam(MDParam, AbstractPropagationParam): """ Holds all required information for propagating a system by HMC. The system temperature is taken from the HMCPropagation.sys.hamiltonian.temperature property. @param timestep: integration timestep @type timestep: float @param traj_length: MD trajectory length @type traj_length: int @param gradient: gradient governing the equations of motion, function of position array and time @type gradient: callable @param iterations: number of HMC iterations to be performed @type iterations: int @param integrator: Integration scheme to be utilized @type integrator: l{AbstractIntegrator} @param mass_matrix: mass matrix for kinetic energy definition @type mass_matrix: L{InvertibleMatrix} """ def __init__(self, timestep, traj_length, gradient, iterations=1, integrator=FastLeapFrog, mass_matrix=None): super(HMCPropagationParam, self).__init__(timestep, traj_length, gradient, integrator=integrator, mass_matrix=mass_matrix) self._iterations = None self.iterations = iterations @property def iterations(self): return self._iterations @iterations.setter def iterations(self, value): self._iterations = value class MDPropagationParam(MDParam, AbstractPropagationParam): pass class PlainMDPropagationParam(MDParam, AbstractPropagationParam): """ Holds all required information for propagating a system by MD. The system temperature is taken from the MDPropagation.sys.hamiltonian.temperature property. @param timestep: integration timestep @type timestep: float @param traj_length: MD trajectory length @type traj_length: int @param gradient: gradient governing the equations of motion, function of position array and time @type gradient: callable @param integrator: Integration scheme to be utilized @type integrator: l{AbstractIntegrator} @param mass_matrix: mass matrix for kinetic energy definition @type mass_matrix: L{InvertibleMatrix} """ def __init__(self, timestep, traj_length, gradient, integrator=FastLeapFrog, mass_matrix=None): super(PlainMDPropagationParam, self).__init__(timestep, traj_length, gradient, integrator=integrator, mass_matrix=mass_matrix) class HamiltonianSysInfo(AbstractSystemInfo): """ Holds information describing a system by its Hamiltonian only. @param hamiltonian: the Hamiltonian of the system to be described @type hamiltonian: L{ReducedHamiltonian} """ def __init__(self, hamiltonian): self._hamiltonian = None self.hamiltonian = hamiltonian @property def hamiltonian(self): return self._hamiltonian @hamiltonian.setter def hamiltonian(self, value): self._hamiltonian = value class AbstractStepStatistics(object): ''' Abstract class defining a minimal interface for objects allowing to store statistics of what happens in L{Step} instances. ''' @abstractmethod def update(self, step_index, shorttraj, stats_data): pass class DummyStepStatistics(AbstractStepStatistics): def update(self, step_index, shorttraj, stats_data): pass class AbstractHeatWorkJacobianLogger(object): ''' Abstract class defining the interface for objects keeping track of and accumulating heat, work and the Jacobian during a nonequilibrium trajectory. ''' def __init__(self): self._heat = 0.0 self._work = 0.0 self._jacobian = 1.0 @abstractmethod def accumulate(self, heat=0.0, work=0.0, jacobian=1.0): ''' Adds heat and work contribution to the so far accumulated values and "multiply-accumulates" the Jacobian to the so far "multiply-accumulated" values. ''' pass @property def heat(self): return self._heat @property def work(self): return self._work @property def jacobian(self): return self._jacobian class TrivialHeatWorkJacobianLogger(AbstractHeatWorkJacobianLogger): def accumulate(self, heat=0.0, work=0.0, jacobian=1.0): self._heat += heat self._work += work self._jacobian *= jacobian class NonequilibriumStepPropagator(AbstractPropagator): """ Propagator class which propagates a system using NCMC-like stepwise trajectories @param protocol: stepwise protocol to be followed @type protocol: L{Protocol} """ def __init__(self, protocol): self._protocol = None self.protocol = protocol def _calculate_deltaH(self, traj): """ Calculate the difference of the Hamiltonian between the initial and the final state of a NCMC trajectory. @param traj: The NCMC trajectory between whose initial and final states the Hamiltonian difference should be calculated @type traj: L{NonequilibriumTrajectory} """ return self.protocol.steps[-1].perturbation.sys_after.hamiltonian(traj.final) - \ self.protocol.steps[0].perturbation.sys_before.hamiltonian(traj.initial) def _create_heat_work_jacobian_logger(self): ''' Factory method for the L{AbstractHeatWorkJacobianLogger} subclass instance which keeps track of work, heat and Jacobian contributions during the nonequilibrium trajectory. @rtype: instance of an L{AbstractHeatWorkJacobianLogger}-derived class ''' return TrivialHeatWorkJacobianLogger() def _create_step_stats(self): ''' Factory method for the L{AbstractStepStatistics} subclass instance which can be used to collect statistics of what happens during steps. @rtype: instance of an L{AbstractStepStatistics}-derived class ''' return DummyStepStatistics() def _set_initial_extra_info(self, init_state): ''' Provides additional information for the first step in the protocol. @rtype: any type ''' return None def _perform_step_iteration(self, estate, hwj_logger, step_stats, builder, extra_info): ''' Performs the iteration over all steps in the nonequilibrium protocol. @param estate: the state which will be evolved @type estate: L{State} @param hwj_logger: an instance of an L{AbstractHeatWorkJacobianLogger}-derived class, which keeps track of work, heat and Jacobian contributions @type hwj_logger: subclass of L{AbstractHeatWorkJacobianLogger} @param step_stats: an instance of an L{AbstractStepStatistics}-derived class, which may collect some statistics of what happens during steps @type step_stats: subclass of L{AbstractStepStatistics} @param builder: L{TrajectoryBuilder} instance in charge of building the L{Trajectory} object @type builder: L{TrajectoryBuilder} @param extra_info: Dictionary containing eventual additional information, which needs to be passed on from one step to the following @type extra_info: any type @rtype: L{Trajectory} ''' for i in range(len(self.protocol.steps)): shorttraj, extra_info, stats_data = self.protocol.steps[i].perform(estate, extra_info) step_stats.update(i, shorttraj, stats_data) hwj_logger.accumulate(shorttraj.heat, shorttraj.work, shorttraj.jacobian) estate = shorttraj.final if i == 0: builder.add_initial_state(shorttraj.initial) elif i != len(self.protocol.steps) - 1: builder.add_intermediate_state(estate) else: builder.add_final_state(estate) return builder.product def generate(self, init_state, return_trajectory=False): estate = init_state.clone() hwj_logger = self._create_heat_work_jacobian_logger() step_stats = self._create_step_stats() builder = TrajectoryBuilder.create(full=return_trajectory) extra_info = self._set_initial_extra_info(estate) traj = self._perform_step_iteration(estate, hwj_logger, step_stats, builder, extra_info) reduced_deltaH = self._calculate_deltaH(traj) if init_state.momentum is None: for s in traj: s.momentum = None result = NonequilibriumTrajectory([x for x in traj], heat=hwj_logger.heat, work=hwj_logger.work, deltaH=reduced_deltaH, jacobian=hwj_logger.jacobian, stats=step_stats) return result @property def protocol(self): return self._protocol @protocol.setter def protocol(self, value): self._protocol = value python-csb-1.2.3+dfsg.orig/csb/statistics/samplers/mc/singlechain.py0000666000000000000000000004224112266476572024233 0ustar rootroot""" Various Monte Carlo equilibrium sampling algorithms, which simulate only one Markov chain. Here is how to sample from a PDF using the L{HMCSampler} class. In the following snippet we draw 5000 samples from a 1D normal distribution and plot them: >>> import numpy >>> from csb.io.plots import Chart >>> from csb.statistics.pdf import Normal >>> from csb.statistics.samplers import State >>> from csb.statistics.samplers.mc.singlechain import HMCSampler >>> initial_state = State(numpy.array([1.])) >>> grad = lambda q, t: q >>> timestep = 1.5 >>> nsteps = 30 >>> nsamples = 5000 >>> sampler = HMCSampler(Normal(), initial_state, grad, timestep, nsteps) >>> states = [] >>> for i in range(nsamples): sampler.sample() states.append(sampler.state) >>> print('acceptance rate:', sampler.acceptance_rate) 0.8 >>> states = [state.position[0]for state in states] >>> chart = Chart() >>> chart.plot.hist([numpy.random.normal(size=5000), states], bins=20, normed=True) >>> chart.plot.legend(['numpy.random.normal', 'HMC']) >>> chart.show() First, several things which are being needed are imported. As every sampler in this module implements a Markov Chain, an initial state has to be chosen. In the following lines, several parameters are set: - the gradient of the negative log-probability of the PDF under consideration - the integration timestep - the number of integration steps to be performed in each iteration, that is, the HMC trajectory length - the number of samples to be drawn The empty list states is initialized. It will serve to store the samples drawn. In the loop, C{sampler.sample()} is repeatedly called. After each call of C{sampler.sample()}, the current state of the Markov Chain is stored in sampler.state and this state is appended to the sample storage list. Then the acceptance rate is printed, the numeric values are being extracted from the L{State} objects in states, a histogram is created and finally plotted. """ import numpy import csb.numeric import csb.core from abc import ABCMeta, abstractmethod from csb.statistics.samplers import State from csb.statistics.samplers.mc import AbstractMC, MCCollection, augment_state from csb.statistics.samplers.mc.propagators import MDPropagator from csb.statistics.samplers.mc.neqsteppropagator import NonequilibriumStepPropagator from csb.numeric.integrators import FastLeapFrog from csb.numeric import InvertibleMatrix class AbstractSingleChainMC(AbstractMC): """ Abstract class for Monte Carlo sampling algorithms simulating only one ensemble. @param pdf: probability density function to sample from @type pdf: subclass of L{csb.statistics.pdf.AbstractDensity} @param state: Initial state @type state: L{State} @param temperature: Pseudo-temperature of the Boltzmann ensemble M{p(x) = 1/N * exp(-1/T * E(x))} with the pseudo-energy defined as M{E(x) = -log(p(x))} where M{p(x)} is the PDF under consideration @type temperature: float """ __metaclass__ = ABCMeta def __init__(self, pdf, state, temperature=1.): super(AbstractSingleChainMC, self).__init__(state) self._pdf = pdf self._temperature = temperature self._nmoves = 0 self._accepted = 0 self._last_move_accepted = None def _checkstate(self, state): if not isinstance(state, State): raise TypeError(state) def sample(self): """ Draw a sample. @rtype: L{State} """ proposal_communicator = self._propose() pacc = self._calc_pacc(proposal_communicator) accepted = None if numpy.random.random() < pacc: accepted = True else: accepted = False if accepted == True: self._accept_proposal(proposal_communicator.proposal_state) self._update_statistics(accepted) self._last_move_accepted = accepted return self.state @abstractmethod def _propose(self): """ Calculate a new proposal state and gather additional information needed to calculate the acceptance probability. @rtype: L{SimpleProposalCommunicator} """ pass @abstractmethod def _calc_pacc(self, proposal_communicator): """ Calculate probability with which to accept the proposal. @param proposal_communicator: Contains information about the proposal and additional information needed to calculate the acceptance probability @type proposal_communicator: L{SimpleProposalCommunicator} """ pass def _accept_proposal(self, proposal_state): """ Accept the proposal state by setting it as the current state of the sampler object @param proposal_state: The proposal state @type proposal_state: L{State} """ self.state = proposal_state def _update_statistics(self, accepted): """ Update the sampling statistics. @param accepted: Whether or not the proposal state has been accepted @type accepted: boolean """ self._nmoves += 1 self._accepted += int(accepted) @property def energy(self): """ Negative log-likelihood of the current state. @rtype: float """ return -self._pdf.log_prob(self.state.position) @property def acceptance_rate(self): """ Acceptance rate. """ if self._nmoves > 0: return float(self._accepted) / float(self._nmoves) else: return 0.0 @property def last_move_accepted(self): """ Information whether the last MC move was accepted or not. """ return self._last_move_accepted @property def temperature(self): return self._temperature class HMCSampler(AbstractSingleChainMC): """ Hamilton Monte Carlo (HMC, also called Hybrid Monte Carlo by the inventors, Duane, Kennedy, Pendleton, Duncan 1987). @param pdf: Probability density function to be sampled from @type pdf: L{csb.statistics.pdf.AbstractDensity} @param state: Inital state @type state: L{State} @param gradient: Gradient of the negative log-probability @type gradient: L{AbstractGradient} @param timestep: Timestep used for integration @type timestep: float @param nsteps: Number of integration steps to be performed in each iteration @type nsteps: int @param mass_matrix: Mass matrix @type mass_matrix: n-dimensional L{InvertibleMatrix} with n being the dimension of the configuration space, that is, the dimension of the position / momentum vectors @param integrator: Subclass of L{AbstractIntegrator} to be used for integrating Hamiltionian equations of motion @type integrator: L{AbstractIntegrator} @param temperature: Pseudo-temperature of the Boltzmann ensemble M{p(x) = 1/N * exp(-1/T * E(x))} with the pseudo-energy defined as M{E(x) = -log(p(x))} where M{p(x)} is the PDF under consideration @type temperature: float """ def __init__(self, pdf, state, gradient, timestep, nsteps, mass_matrix=None, integrator=FastLeapFrog, temperature=1.): super(HMCSampler, self).__init__(pdf, state, temperature) self._timestep = None self.timestep = timestep self._nsteps = None self.nsteps = nsteps self._mass_matrix = None self._momentum_covariance_matrix = None self._integrator = integrator self._gradient = gradient self._setup_matrices(mass_matrix) self._propagator = self._propagator_factory() def _setup_matrices(self, mass_matrix): self._d = len(self.state.position) self._mass_matrix = mass_matrix if self.mass_matrix is None: self.mass_matrix = InvertibleMatrix(numpy.eye(self._d), numpy.eye(self._d)) self._momentum_covariance_matrix = self._temperature * self.mass_matrix def _propagator_factory(self): """ Factory which produces a L{MDPropagator} object initialized with the MD parameters given in __init__(). @return: L{MDPropagator} instance @rtype: L{MDPropagator} """ return MDPropagator(self._gradient, self._timestep, mass_matrix=self._mass_matrix, integrator=self._integrator) def _propose(self): current_state = self.state.clone() current_state = augment_state(current_state, self.temperature, self.mass_matrix) proposal_state = self._propagator.generate(current_state, self._nsteps).final return SimpleProposalCommunicator(current_state, proposal_state) def _hamiltonian(self, state): """ Evaluates the Hamiltonian consisting of the negative log-probability and a quadratic kinetic term. @param state: State on which the Hamiltonian should be evaluated @type state: L{State} @return: Value of the Hamiltonian (total energy) @rtype: float """ V = lambda q: -self._pdf.log_prob(q) T = lambda p: 0.5 * numpy.dot(p.T, numpy.dot(self.mass_matrix.inverse, p)) return T(state.momentum) + V(state.position) def _calc_pacc(self, proposal_communicator): cs = proposal_communicator.current_state ps = proposal_communicator.proposal_state pacc = csb.numeric.exp(-(self._hamiltonian(ps) - self._hamiltonian(cs)) / self.temperature) if self.state.momentum is None: proposal_communicator.proposal_state.momentum = None else: proposal_communicator.proposal_state.momentum = self.state.momentum return pacc @property def timestep(self): return self._timestep @timestep.setter def timestep(self, value): self._timestep = float(value) if "_propagator" in dir(self): self._propagator.timestep = self._timestep @property def nsteps(self): return self._nsteps @nsteps.setter def nsteps(self, value): self._nsteps = int(value) @property def mass_matrix(self): return self._mass_matrix @mass_matrix.setter def mass_matrix(self, value): self._mass_matrix = value if "_propagator" in dir(self): self._propagator.mass_matrix = self._mass_matrix class RWMCSampler(AbstractSingleChainMC): """ Random Walk Metropolis Monte Carlo implementation (Metropolis, Rosenbluth, Teller, Teller 1953; Hastings, 1970). @param pdf: Probability density function to be sampled from @type pdf: L{csb.statistics.pdf.AbstractDensity} @param state: Inital state @type state: L{State} @param stepsize: Serves to set the step size in proposal_density, e.g. for automatic acceptance rate adaption @type stepsize: float @param proposal_density: The proposal density as a function f(x, s) of the current state x and the stepsize s. By default, the proposal density is uniform, centered around x, and has width s. @type proposal_density: callable @param temperature: Pseudo-temperature of the Boltzmann ensemble M{p(x) = 1/N * exp(-1/T * E(x))} with the pseudo-energy defined as M{E(x) = -log(p(x))} where M{p(x)} is the PDF under consideration @type temperature: float """ def __init__(self, pdf, state, stepsize=1., proposal_density=None, temperature=1.): super(RWMCSampler, self).__init__(pdf, state, temperature) self._stepsize = None self.stepsize = stepsize if proposal_density == None: self._proposal_density = lambda x, s: x.position + \ s * numpy.random.uniform(size=x.position.shape, low=-1., high=1.) else: self._proposal_density = proposal_density def _propose(self): current_state = self.state.clone() proposal_state = self.state.clone() proposal_state.position = self._proposal_density(current_state, self.stepsize) return SimpleProposalCommunicator(current_state, proposal_state) def _calc_pacc(self, proposal_communicator): current_state = proposal_communicator.current_state proposal_state = proposal_communicator.proposal_state E = lambda x: -self._pdf.log_prob(x) pacc = csb.numeric.exp((-(E(proposal_state.position) - E(current_state.position))) / self.temperature) return pacc @property def stepsize(self): return self._stepsize @stepsize.setter def stepsize(self, value): self._stepsize = float(value) class AbstractNCMCSampler(AbstractSingleChainMC): """ Implementation of the NCMC sampling algorithm (Nilmeier et al., "Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation", PNAS 2011) for sampling from one ensemble only. Subclasses have to specify the acceptance probability, which depends on the kind of perturbations and propagations in the protocol. @param state: Inital state @type state: L{State} @param protocol: Nonequilibrium protocol with alternating perturbations and propagations @type protocol: L{Protocol} @param reverse_protocol: The reversed version of the protocol, that is, the order of perturbations and propagations in each step is reversed @type reverse_protocol: L{Protocol} """ __metaclass__ = ABCMeta def __init__(self, state, protocol, reverse_protocol): self._protocol = None self.protocol = protocol self._reverse_protocol = None self.reverse_protocol = reverse_protocol pdf = self.protocol.steps[0].perturbation.sys_before.hamiltonian temperature = self.protocol.steps[0].perturbation.sys_before.hamiltonian.temperature super(AbstractNCMCSampler, self).__init__(pdf, state, temperature) def _pick_protocol(self): """ Picks either the protocol or the reversed protocol with equal probability. @return: Either the protocol or the reversed protocol @rtype: L{Protocol} """ if numpy.random.random() < 0.5: return self.protocol else: return self.reverse_protocol def _propose(self): protocol = self._pick_protocol() gen = NonequilibriumStepPropagator(protocol) traj = gen.generate(self.state) return NCMCProposalCommunicator(traj) def _accept_proposal(self, proposal_state): if self.state.momentum is not None: proposal_state.momentum *= -1.0 else: proposal_state.momentum = None super(AbstractNCMCSampler, self)._accept_proposal(proposal_state) @property def protocol(self): return self._protocol @protocol.setter def protocol(self, value): self._protocol = value @property def reverse_protocol(self): return self._reverse_protocol @reverse_protocol.setter def reverse_protocol(self, value): self._reverse_protocol = value class SimpleProposalCommunicator(object): """ This holds all the information needed to calculate the acceptance probability in both the L{RWMCSampler} and L{HMCSampler} classes, that is, only the proposal state. For more advanced algorithms, one may derive classes capable of holding the neccessary additional information from this class. @param current_state: Current state @type current_state: L{State} @param proposal_state: Proposal state @type proposal_state: L{State} """ __metaclass__ = ABCMeta def __init__(self, current_state, proposal_state): self._current_state = current_state self._proposal_state = proposal_state @property def current_state(self): return self._current_state @property def proposal_state(self): return self._proposal_state class NCMCProposalCommunicator(SimpleProposalCommunicator): """ Holds all information (that is, the trajectory with heat, work, Hamiltonian difference and jacbian) needed to calculate the acceptance probability in the AbstractNCMCSampler class. @param traj: Non-equilibrium trajectory stemming from a stepwise protocol @type traj: NCMCTrajectory """ def __init__(self, traj): self._traj = None self.traj = traj super(NCMCProposalCommunicator, self).__init__(traj.initial, traj.final) python-csb-1.2.3+dfsg.orig/csb/statistics/samplers/mc/propagators.py0000666000000000000000000003636312266476572024320 0ustar rootroot""" Provides various deterministic and stochastic propagators. """ import numpy from abc import ABCMeta, abstractmethod from csb.statistics.samplers.mc import TrajectoryBuilder from csb.numeric.integrators import FastLeapFrog, VelocityVerlet from csb.numeric import InvertibleMatrix class AbstractPropagator(object): """ Abstract propagator class. Subclasses serve to propagate an inital state by some dynamics to a final state. """ __metaclass__ = ABCMeta @abstractmethod def generate(self, init_state, length, return_trajectory=False): """ Generate a trajectory, starting from an initial state with a certain length. @param init_state: Initial state from which to propagate @type init_state: L{State} @param length: Length of the trajectory (in integration steps or stochastic moves) @type length: int @param return_trajectory: Return complete L{Trajectory} instead of the initial and final states only (L{PropagationResult}) @type return_trajectory: boolean @rtype: L{AbstractPropagationResult} """ pass class MDPropagator(AbstractPropagator): """ Molecular Dynamics propagator. Generates a trajectory by integration of Hamiltionian equations of motion. @param gradient: Gradient of potential energy. Guides the dynamics. @type gradient: L{AbstractGradient} @param timestep: Timestep to be used for integration @type timestep: float @param mass_matrix: Mass matrix @type mass_matrix: n-dimensional L{InvertibleMatrix} with n being the dimension of the configuration space, that is, the dimension of the position / momentum vectors @param integrator: Subclass of L{AbstractIntegrator} to be used to integrate Hamiltonian equations of motion @type integrator: type """ def __init__(self, gradient, timestep, mass_matrix=None, integrator=FastLeapFrog): super(MDPropagator, self).__init__() self._gradient = None self.gradient = gradient self._mass_matrix = mass_matrix self._timestep = None self.timestep = timestep self._integrator = integrator self._first_run = True @property def gradient(self): return self._gradient @gradient.setter def gradient(self, value): self._gradient = value @property def timestep(self): return self._timestep @timestep.setter def timestep(self, value): self._timestep = float(value) @property def mass_matrix(self): return self._mass_matrix @mass_matrix.setter def mass_matrix(self, value): self._mass_matrix = value def generate(self, init_state, length, return_trajectory=False): integrator = self._integrator(self.timestep, self.gradient) result = integrator.integrate(init_state, length, mass_matrix=self.mass_matrix, return_trajectory=return_trajectory) return result class Looper(object): """ Implements an iterable list with a ring-like topology, that is, if the iterator points on the last element, next() returns the first element. """ def __init__(self, items): self._items = items self._n_items = len(self._items) self._current = 0 def __iter__(self): return self def next(self): if self._current == self._n_items: self._current = 0 self._current += 1 return self._items[self._current - 1] class ThermostattedMDPropagator(MDPropagator): """ Thermostatted Molecular Dynamics propagator. Employs the Andersen thermostat which simulates collision with particles of a heat bath at a given temperature. @param gradient: Gradient of potential energy. Guides the dynamics. @type gradient: L{AbstractGradient} @param timestep: Timestep to be used for integration @type timestep: float @param mass_matrix: Mass matrix @type mass_matrix: n-dimensional L{InvertibleMatrix} with n being the dimension of the configuration space, that is, the dimension of the position / momentum vectors @param temperature: Time-dependent temperature @type temperature: Real-valued function @param collision_probability: collision probability within duration of one timestep @type collision_probability: float @param update_interval: Interval with which momenta are redrawn @type update_interval: int @param integrator: Subclass of L{AbstractIntegrator} to be used to perform integration steps between momentum updates @type integrator: type """ def __init__(self, gradient, timestep, mass_matrix=None, temperature=lambda t: 1., collision_probability=0.1, update_interval=1, integrator=VelocityVerlet): super(ThermostattedMDPropagator, self).__init__(gradient, timestep, mass_matrix, integrator) self._collision_probability = collision_probability self._update_interval = update_interval self._temperature = temperature def _update(self, momentum, T, collision_probability): """ Simulate collision with heat bath particles. @param momentum: Momentum @type momentum: one-dimensional numpy array of numbers @param T: Temperature of the heat bath @type T: float @param collision_probability: collision probability within duration of one timestep @type collision_probability: float @rtype: tuple (updated momentum, heat induced by the update) """ d = len(momentum) heat = 0. update_list = numpy.where(numpy.random.random(d) < collision_probability)[0] if len(update_list) > 0: K = None if self.mass_matrix.is_unity_multiple: K = lambda x: 0.5 * sum(x ** 2) / self.mass_matrix[0][0] else: K = lambda x: 0.5 * numpy.dot(x.T, numpy.dot(self.mass_matrix.inverse, x)) ke_old = K(momentum) updated_momentum = [numpy.sqrt(T) * self._random_loopers[i].next() for i in update_list] momentum[update_list] = updated_momentum heat = (K(momentum) - ke_old) / T return momentum, heat def _step(self, i, state, heat, integrator): """ Performs one step consisting of an integration step and possibly a momentum update @param i: integration step count @type i: int @param state: state to be updated @type state: L{State} @param heat: heat produced up to the current integration step @type heat: float @param integrator: integration scheme used to evolve the state deterministically @type integrator: L{AbstractIntegrator} """ state = integrator.integrate_once(state, i, mass_matrix=self.mass_matrix) if i % self._update_interval == 0: state.momentum, stepheat = self._update(state.momentum, self._temperature(i * self.timestep), self._collision_probability) heat += stepheat return state, heat def generate(self, init_state, length, return_trajectory=False): if self._first_run == True and self.mass_matrix is None: d = len(init_state.position) self.mass_matrix = InvertibleMatrix(numpy.eye(d), numpy.eye(d)) integrator = self._integrator(self.timestep, self.gradient) builder = TrajectoryBuilder.create(full=return_trajectory) builder.add_initial_state(init_state) heat = 0. state = init_state.clone() d = len(state.position) n_randoms = int(1.5 * length * self._collision_probability / float(self._update_interval)) if n_randoms < 5: n_randoms = 5 if not self.mass_matrix.is_unity_multiple: randoms = numpy.random.multivariate_normal(mean=numpy.zeros(d), cov=self.mass_matrix, size=n_randoms).T else: randoms = numpy.random.normal(scale=numpy.sqrt(self.mass_matrix[0][0]), size=(d, n_randoms)) self._random_loopers = [Looper(x) for x in randoms] for i in range(length - 1): state, heat = self._step(i, state, heat, integrator) builder.add_intermediate_state(state) state, heat = self._step(length - 1, state, heat, integrator) builder.add_final_state(state) traj = builder.product traj.heat = heat return traj class AbstractMCPropagator(AbstractPropagator): """ Provides the interface for MC trajectory generators. Implementations generate a sequence of states according to some implementation of L{AbstractSingleChainMC}. @param pdf: PDF to sample from @type pdf: L{AbstractDensity} @param temperature: See documentation of L{AbstractSingleChainMC} @type temperature: float """ __metaclass__ = ABCMeta def __init__(self, pdf, temperature=1.): self._pdf = pdf self._temperature = temperature self._acceptance_rate = 0.0 def generate(self, init_state, length, return_trajectory=True): self._init_sampler(init_state) self._sampler.state = init_state builder = TrajectoryBuilder.create(full=return_trajectory) builder.add_initial_state(init_state) for i in range(length): self._sampler.sample() if i != length - 1: builder.add_intermediate_state(self._sampler.state) builder.add_final_state(self._sampler.state) self._acceptance_rate = self._sampler.acceptance_rate return builder.product @abstractmethod def _init_sampler(self, init_state): """ Initializes the sampler with which to obtain the MC state trajectory. """ pass @property def acceptance_rate(self): """ Acceptance rate of the MC sampler that generated the trajectory. """ return self._acceptance_rate class RWMCPropagator(AbstractMCPropagator): """ Draws a number of samples from a PDF using the L{RWMCSampler} and returns them as a L{Trajectory}. @param pdf: PDF to sample from @type pdf: L{AbstractDensity} @param stepsize: Serves to set the step size in proposal_density, e.g. for automatic acceptance rate adaption @type stepsize: float @param proposal_density: The proposal density as a function f(x, s) of the current state x and the stepsize s. By default, the proposal density is uniform, centered around x, and has width s. @type proposal_density: callable @param temperature: See documentation of L{AbstractSingleChainMC} @type temperature: float """ def __init__(self, pdf, stepsize=1., proposal_density=None, temperature=1.): super(RWMCPropagator, self).__init__(pdf, temperature) self._stepsize = stepsize self._proposal_density = proposal_density def _init_sampler(self, init_state): from csb.statistics.samplers.mc.singlechain import RWMCSampler self._sampler = RWMCSampler(self._pdf, init_state, self._stepsize, self._proposal_density, self._temperature) class HMCPropagator(AbstractMCPropagator): """ Draws a number of samples from a PDF using the L{HMCSampler} and returns them as a L{Trajectory}. @param pdf: PDF to sample from @type pdf: L{AbstractDensity} @param gradient: Gradient of the negative log-probability @type gradient: L{AbstractGradient} @param timestep: Timestep used for integration @type timestep: float @param nsteps: Number of integration steps to be performed in each iteration @type nsteps: int @param mass_matrix: Mass matrix @type mass_matrix: n-dimensional L{InvertibleMatrix} with n being the dimension of the configuration space, that is, the dimension of the position / momentum vectors @param integrator: Subclass of L{AbstractIntegrator} to be used for integrating Hamiltionian equations of motion @type integrator: type @param temperature: See documentation of L{AbstractSingleChainMC} @type temperature: float """ def __init__(self, pdf, gradient, timestep, nsteps, mass_matrix=None, integrator=FastLeapFrog, temperature=1.): super(HMCPropagator, self).__init__(pdf, temperature) self._gradient = gradient self._timestep = timestep self._nsteps = nsteps self._mass_matrix = mass_matrix self._integrator = integrator def _init_sampler(self, init_state): from csb.statistics.samplers.mc.singlechain import HMCSampler self._sampler = HMCSampler(self._pdf, init_state, self._gradient, self._timestep, self._nsteps, mass_matrix=self.mass_matrix, integrator=self._integrator, temperature=self._temperature) @property def mass_matrix(self): return self._mass_matrix @mass_matrix.setter def mass_matrix(self, value): self._mass_matrix = value class AbstractNCMCPropagator(AbstractMCPropagator): """ Draws a number of samples from a PDF using the L{AbstractNCMCSampler}. @param protocol: The nonequilibrium protocol specifying a sequence of perturbation and propagation steps @type protocol: L{Protocol} @param reverse_protocol: The protocol with the order of perturbation and propagation reversed in each step. @type reverse_protocol: L{Protocol} """ __metaclass__ = ABCMeta def __init__(self, protocol, reverse_protocol): self._protocol = None self.protocol = protocol self._reverse_protocol = None self.reverse_protocol = reverse_protocol pdf = self.protocol.steps[0].perturbation.sys_before.hamiltonian temperature = self.protocol.steps[0].perturbation.sys_before.hamiltonian.temperature super(AbstractNCMCPropagator, self).__init__(pdf, temperature) @property def protocol(self): return self._protocol @protocol.setter def protocol(self, value): self._protocol = value @property def reverse_protocol(self): return self._reverse_protocol @reverse_protocol.setter def reverse_protocol(self, value): self._reverse_protocol = value python-csb-1.2.3+dfsg.orig/csb/statistics/samplers/mc/multichain.py0000666000000000000000000015454112266476572024113 0ustar rootroot""" Implements several extended-ensemble Monte Carlo sampling algorithms. Here is a short example which shows how to sample from a PDF using the replica exchange with non-equilibrium switches (RENS) method. It draws 5000 samples from a 1D normal distribution using the RENS algorithm working on three Markov chains being generated by the HMC algorithm: >>> import numpy >>> from numpy import sqrt >>> from csb.io.plots import Chart >>> from csb.statistics.pdf import Normal >>> from csb.statistics.samplers import State >>> from csb.statistics.samplers.mc.multichain import ThermostattedMDRENSSwapParameterInfo >>> from csb.statistics.samplers.mc.multichain import ThermostattedMDRENS, AlternatingAdjacentSwapScheme >>> from csb.statistics.samplers.mc.singlechain import HMCSampler >>> # Pick some initial state for the different Markov chains: >>> initial_state = State(numpy.array([1.])) >>> # Set standard deviations: >>> std_devs = [1./sqrt(5), 1. / sqrt(3), 1.] >>> # Set HMC timesteps and trajectory length: >>> hmc_timesteps = [0.6, 0.7, 0.6] >>> hmc_trajectory_length = 20 >>> hmc_gradients = [lambda q, t: 1 / (std_dev ** 2) * q for std_dev in std_devs] >>> # Set parameters for the thermostatted RENS algorithm: >>> rens_trajectory_length = 30 >>> rens_timesteps = [0.3, 0.5] >>> # Set interpolation gradients as a function of the work parameter l: >>> rens_gradients = [lambda q, l, i=i: (l / (std_devs[i + 1] ** 2) + (1 - l) / (std_devs[i] ** 2)) * q for i in range(len(std_devs)-1)] >>> # Initialize HMC samplers: >>> samplers = [HMCSampler(Normal(sigma=std_devs[i]), initial_state, hmc_gradients[i], hmc_timesteps[i], hmc_trajectory_length) for i in range(len(std_devs))] >>> # Create swap parameter objects: params = [ThermostattedMDRENSSwapParameterInfo(samplers[0], samplers[1], rens_timesteps[0], rens_trajectory_length, rens_gradients[0]), ThermostattedMDRENSSwapParameterInfo(samplers[1], samplers[2], rens_timesteps[1], rens_trajectory_length, rens_gradients[1])] >>> # Initialize thermostatted RENS algorithm: >>> algorithm = ThermostattedMDRENS(samplers, params) >>> # Initialize swapping scheme: >>> swapper = AlternatingAdjacentSwapScheme(algorithm) >>> # Initialize empty list which will store the samples: >>> states = [] >>> for i in range(5000): if i % 5 == 0: swapper.swap_all() states.append(algorithm.sample()) >>> # Print acceptance rates: >>> print('HMC acceptance rates:', [s.acceptance_rate for s in samplers]) >>> print('swap acceptance rates:', algorithm.acceptance_rates) >>> # Create and plot histogram for first sampler and numpy.random.normal reference: >>> chart = Chart() >>> rawstates = [state[0].position[0] for state in states] >>> chart.plot.hist([numpy.random.normal(size=5000, scale=std_devs[0]), rawstates], bins=30, normed=True) >>> chart.plot.legend(['numpy.random.normal', 'RENS + HMC']) >>> chart.show() For L{ReplicaExchangeMC} (RE), the procedure is easier because apart from the two sampler instances the corresponding L{RESwapParameterInfo} objects take no arguments. Every replica exchange algorithm in this module (L{ReplicaExchangeMC}, L{MDRENS}, L{ThermostattedMDRENS}) is used in a similar way. A simulation is always initialized with a list of samplers (instances of classes derived from L{AbstractSingleChainMC}) and a list of L{AbstractSwapParameterInfo} objects suited for the algorithm under consideration. Every L{AbstractSwapParameterInfo} object holds all the information needed to perform a swap between two samplers. The usual scheme is to swap only adjacent replicae in a scheme:: 1 <--> 2, 3 <--> 4, ... 2 <--> 3, 4 <--> 5, ... 1 <--> 2, 3 <--> 4, ... This swapping scheme is implemented in the L{AlternatingAdjacentSwapScheme} class, but different schemes can be easily implemented by deriving from L{AbstractSwapScheme}. Then the simulation is run by looping over the number of samples to be drawn and calling the L{AbstractExchangeMC.sample} method of the algorithm. By calling the L{AbstractSwapScheme.swap_all} method of the specific L{AbstractSwapScheme} implementation, all swaps defined in the list of L{AbstractSwapParameterInfo} objects are performed according to the swapping scheme. The L{AbstractSwapScheme.swap_all} method may be called for example after sampling intervals of a fixed length or randomly. """ import numpy import csb.numeric from abc import ABCMeta, abstractmethod from csb.statistics.samplers import EnsembleState from csb.statistics.samplers.mc import AbstractMC, Trajectory, MCCollection, augment_state from csb.statistics.samplers.mc.propagators import MDPropagator, ThermostattedMDPropagator from csb.statistics.samplers.mc.neqsteppropagator import NonequilibriumStepPropagator from csb.statistics.samplers.mc.neqsteppropagator import Protocol, Step, ReducedHamiltonian from csb.statistics.samplers.mc.neqsteppropagator import ReducedHamiltonianPerturbation from csb.statistics.samplers.mc.neqsteppropagator import HMCPropagation, HMCPropagationParam from csb.statistics.samplers.mc.neqsteppropagator import HamiltonianSysInfo, NonequilibriumTrajectory from csb.numeric.integrators import AbstractGradient, FastLeapFrog class AbstractEnsembleMC(AbstractMC): """ Abstract class for Monte Carlo sampling algorithms simulating several ensembles. @param samplers: samplers which sample from their respective equilibrium distributions @type samplers: list of L{AbstractSingleChainMC} """ __metaclass__ = ABCMeta def __init__(self, samplers): self._samplers = MCCollection(samplers) state = EnsembleState([x.state for x in self._samplers]) super(AbstractEnsembleMC, self).__init__(state) def sample(self): """ Draw an ensemble sample. @rtype: L{EnsembleState} """ sample = EnsembleState([sampler.sample() for sampler in self._samplers]) self.state = sample return sample @property def energy(self): """ Total ensemble energy. """ return sum([x.energy for x in self._samplers]) class AbstractExchangeMC(AbstractEnsembleMC): """ Abstract class for Monte Carlo sampling algorithms employing some replica exchange method. @param samplers: samplers which sample from their respective equilibrium distributions @type samplers: list of L{AbstractSingleChainMC} @param param_infos: list of ParameterInfo instances providing information needed for performing swaps @type param_infos: list of L{AbstractSwapParameterInfo} """ __metaclass__ = ABCMeta def __init__(self, samplers, param_infos): super(AbstractExchangeMC, self).__init__(samplers) self._swaplist1 = [] self._swaplist2 = [] self._currentswaplist = self._swaplist1 self._param_infos = param_infos self._statistics = SwapStatistics(self._param_infos) def _checkstate(self, state): if not isinstance(state, EnsembleState): raise TypeError(state) def swap(self, index): """ Perform swap between sampler pair described by param_infos[index] and return outcome (true = accepted, false = rejected). @param index: index of swap pair in param_infos @type index: int @rtype: boolean """ param_info = self._param_infos[index] swapcom = self._propose_swap(param_info) swapcom = self._calc_pacc_swap(swapcom) result = self._accept_swap(swapcom) self.state = EnsembleState([x.state for x in self._samplers]) self.statistics.stats[index].update(result) return result @abstractmethod def _propose_swap(self, param_info): """ Calculate proposal states for a swap between two samplers. @param param_info: ParameterInfo instance holding swap parameters @type param_info: L{AbstractSwapParameterInfo} @rtype: L{AbstractSwapCommunicator} """ pass @abstractmethod def _calc_pacc_swap(self, swapcom): """ Calculate probability to accept a swap given initial and proposal states. @param swapcom: SwapCommunicator instance holding information to be communicated between distinct swap substeps @type swapcom: L{AbstractSwapCommunicator} @rtype: L{AbstractSwapCommunicator} """ pass def _accept_swap(self, swapcom): """ Accept / reject an exchange between two samplers given proposal states and the acceptance probability and returns the outcome (true = accepted, false = rejected). @param swapcom: SwapCommunicator instance holding information to be communicated between distinct swap substeps @type swapcom: L{AbstractSwapCommunicator} @rtype: boolean """ if numpy.random.random() < swapcom.acceptance_probability: if swapcom.sampler1.state.momentum is None and swapcom.sampler2.state.momentum is None: swapcom.traj12.final.momentum = None swapcom.traj21.final.momentum = None swapcom.sampler1.state = swapcom.traj21.final swapcom.sampler2.state = swapcom.traj12.final return True else: return False @property def acceptance_rates(self): """ Return swap acceptance rates. @rtype: list of floats """ return self.statistics.acceptance_rates @property def param_infos(self): """ List of SwapParameterInfo instances holding all necessary parameters. @rtype: list of L{AbstractSwapParameterInfo} """ return self._param_infos @property def statistics(self): return self._statistics def _update_statistics(self, index, accepted): """ Update statistics of a given swap process. @param index: position of swap statistics to be updated @type index: int @param accepted: outcome of the swap @type accepted: boolean """ self._stats[index][0] += 1 self._stats[index][1] += int(accepted) class AbstractSwapParameterInfo(object): """ Subclass instances hold all parameters necessary for performing a swap between two given samplers. """ __metaclass__ = ABCMeta def __init__(self, sampler1, sampler2): """ @param sampler1: First sampler @type sampler1: L{AbstractSingleChainMC} @param sampler2: Second sampler @type sampler2: L{AbstractSingleChainMC} """ self._sampler1 = sampler1 self._sampler2 = sampler2 @property def sampler1(self): return self._sampler1 @property def sampler2(self): return self._sampler2 class AbstractSwapCommunicator(object): """ Holds all the information which needs to be communicated between distinct swap substeps. @param param_info: ParameterInfo instance holding swap parameters @type param_info: L{AbstractSwapParameterInfo} @param traj12: Forward trajectory @type traj12: L{Trajectory} @param traj21: Reverse trajectory @type traj21: L{Trajectory} """ __metaclass__ = ABCMeta def __init__(self, param_info, traj12, traj21): self._sampler1 = param_info.sampler1 self._sampler2 = param_info.sampler2 self._traj12 = traj12 self._traj21 = traj21 self._param_info = param_info self._acceptance_probability = None self._accepted = False @property def sampler1(self): return self._sampler1 @property def sampler2(self): return self._sampler2 @property def traj12(self): return self._traj12 @property def traj21(self): return self._traj21 @property def acceptance_probability(self): return self._acceptance_probability @acceptance_probability.setter def acceptance_probability(self, value): self._acceptance_probability = value @property def accepted(self): return self._accepted @accepted.setter def accepted(self, value): self._accepted = value @property def param_info(self): return self._param_info class ReplicaExchangeMC(AbstractExchangeMC): """ Replica Exchange (RE, Swendsen & Yang 1986) implementation. """ def _propose_swap(self, param_info): return RESwapCommunicator(param_info, Trajectory([param_info.sampler1.state, param_info.sampler1.state]), Trajectory([param_info.sampler2.state, param_info.sampler2.state])) def _calc_pacc_swap(self, swapcom): E1 = lambda x:-swapcom.sampler1._pdf.log_prob(x) E2 = lambda x:-swapcom.sampler2._pdf.log_prob(x) T1 = swapcom.sampler1.temperature T2 = swapcom.sampler2.temperature state1 = swapcom.traj12.initial state2 = swapcom.traj21.initial proposal1 = swapcom.traj21.final proposal2 = swapcom.traj12.final swapcom.acceptance_probability = csb.numeric.exp(-E1(proposal1.position) / T1 + E1(state1.position) / T1 - E2(proposal2.position) / T2 + E2(state2.position) / T2) return swapcom class RESwapParameterInfo(AbstractSwapParameterInfo): """ Holds parameters for a standard Replica Exchange swap. """ pass class RESwapCommunicator(AbstractSwapCommunicator): """ Holds all the information which needs to be communicated between distinct RE swap substeps. See L{AbstractSwapCommunicator} for constructor signature. """ pass class AbstractRENS(AbstractExchangeMC): """ Abstract Replica Exchange with Nonequilibrium Switches (RENS, Ballard & Jarzynski 2009) class. Subclasses implement various ways of generating trajectories (deterministic or stochastic). """ __metaclass__ = ABCMeta def _propose_swap(self, param_info): init_state1 = param_info.sampler1.state init_state2 = param_info.sampler2.state trajinfo12 = RENSTrajInfo(param_info, init_state1, direction="fw") trajinfo21 = RENSTrajInfo(param_info, init_state2, direction="bw") traj12 = self._run_traj_generator(trajinfo12) traj21 = self._run_traj_generator(trajinfo21) return RENSSwapCommunicator(param_info, traj12, traj21) def _setup_protocol(self, traj_info): """ Sets the protocol lambda(t) to either the forward or the reverse protocol. @param traj_info: TrajectoryInfo object holding information neccessary to calculate the rens trajectories. @type traj_info: L{RENSTrajInfo} """ if traj_info.direction == "fw": return traj_info.param_info.protocol else: return lambda t, tau: traj_info.param_info.protocol(tau - t, tau) return protocol def _get_init_temperature(self, traj_info): """ Determine the initial temperature of a RENS trajectory. @param traj_info: TrajectoryInfo object holding information neccessary to calculate the RENS trajectory. @type traj_info: L{RENSTrajInfo} """ if traj_info.direction == "fw": return traj_info.param_info.sampler1.temperature else: return traj_info.param_info.sampler2.temperature @abstractmethod def _calc_works(self, swapcom): """ Calculates the works expended during the nonequilibrium trajectories. @param swapcom: Swap communicator object holding all the neccessary information. @type swapcom: L{RENSSwapCommunicator} @return: The expended during the forward and the backward trajectory. @rtype: 2-tuple of floats """ pass def _calc_pacc_swap(self, swapcom): work12, work21 = self._calc_works(swapcom) swapcom.acceptance_probability = csb.numeric.exp(-work12 - work21) return swapcom @abstractmethod def _propagator_factory(self, traj_info): """ Factory method which produces the propagator object used to calculate the RENS trajectories. @param traj_info: TrajectoryInfo object holding information neccessary to calculate the rens trajectories. @type traj_info: L{RENSTrajInfo} @rtype: L{AbstractPropagator} """ pass def _run_traj_generator(self, traj_info): """ Run the trajectory generator which generates a trajectory of a given length between the states of two samplers. @param traj_info: TrajectoryInfo instance holding information needed to generate a nonequilibrium trajectory @type traj_info: L{RENSTrajInfo} @rtype: L{Trajectory} """ init_temperature = self._get_init_temperature(traj_info) init_state = traj_info.init_state.clone() if init_state.momentum is None: init_state = augment_state(init_state, init_temperature, traj_info.param_info.mass_matrix) gen = self._propagator_factory(traj_info) traj = gen.generate(init_state, int(traj_info.param_info.traj_length)) return traj class AbstractRENSSwapParameterInfo(RESwapParameterInfo): """ Holds parameters for a RENS swap. """ __metaclass__ = ABCMeta def __init__(self, sampler1, sampler2, protocol): super(AbstractRENSSwapParameterInfo, self).__init__(sampler1, sampler2) ## Can't pass the linear protocol as a default argument because of a reported bug ## in epydoc parsing which makes it fail building the docs. self._protocol = None if protocol is None: self._protocol = lambda t, tau: t / tau else: self._protocol = protocol @property def protocol(self): """ Switching protocol determining the time dependence of the switching parameter. """ return self._protocol @protocol.setter def protocol(self, value): self._protocol = value class RENSSwapCommunicator(AbstractSwapCommunicator): """ Holds all the information which needs to be communicated between distinct RENS swap substeps. See L{AbstractSwapCommunicator} for constructor signature. """ pass class RENSTrajInfo(object): """ Holds information necessary for calculating a RENS trajectory. @param param_info: ParameterInfo instance holding swap parameters @type param_info: L{AbstractSwapParameterInfo} @param init_state: state from which the trajectory is supposed to start @type init_state: L{State} @param direction: Either "fw" or "bw", indicating a forward or backward trajectory. This is neccessary to pick the protocol or the reversed protocol, respectively. @type direction: string, either "fw" or "bw" """ def __init__(self, param_info, init_state, direction): self._param_info = param_info self._init_state = init_state self._direction = direction @property def param_info(self): return self._param_info @property def init_state(self): return self._init_state @property def direction(self): return self._direction class MDRENS(AbstractRENS): """ Replica Exchange with Nonequilibrium Switches (RENS, Ballard & Jarzynski 2009) with Molecular Dynamics (MD) trajectories. @param samplers: Samplers which sample their respective equilibrium distributions @type samplers: list of L{AbstractSingleChainMC} @param param_infos: ParameterInfo instance holding information required to perform a MDRENS swap @type param_infos: list of L{MDRENSSwapParameterInfo} @param integrator: Subclass of L{AbstractIntegrator} to be used to calculate the non-equilibrium trajectories @type integrator: type """ def __init__(self, samplers, param_infos, integrator=csb.numeric.integrators.FastLeapFrog): super(MDRENS, self).__init__(samplers, param_infos) self._integrator = integrator def _propagator_factory(self, traj_info): protocol = self._setup_protocol(traj_info) tau = traj_info.param_info.traj_length * traj_info.param_info.timestep factory = InterpolationFactory(protocol, tau) gen = MDPropagator(factory.build_gradient(traj_info.param_info.gradient), traj_info.param_info.timestep, mass_matrix=traj_info.param_info.mass_matrix, integrator=self._integrator) return gen def _calc_works(self, swapcom): T1 = swapcom.param_info.sampler1.temperature T2 = swapcom.param_info.sampler2.temperature heat12 = swapcom.traj12.heat heat21 = swapcom.traj21.heat proposal1 = swapcom.traj21.final proposal2 = swapcom.traj12.final state1 = swapcom.traj12.initial state2 = swapcom.traj21.initial if swapcom.param_info.mass_matrix.is_unity_multiple: inverse_mass_matrix = 1.0 / swapcom.param_info.mass_matrix[0][0] else: inverse_mass_matrix = swapcom.param_info.mass_matrix.inverse E1 = lambda x:-swapcom.sampler1._pdf.log_prob(x) E2 = lambda x:-swapcom.sampler2._pdf.log_prob(x) K = lambda x: 0.5 * numpy.dot(x.T, numpy.dot(inverse_mass_matrix, x)) w12 = (K(proposal2.momentum) + E2(proposal2.position)) / T2 - \ (K(state1.momentum) + E1(state1.position)) / T1 - heat12 w21 = (K(proposal1.momentum) + E1(proposal1.position)) / T1 - \ (K(state2.momentum) + E2(state2.position)) / T2 - heat21 return w12, w21 class MDRENSSwapParameterInfo(RESwapParameterInfo): """ Holds parameters for a MDRENS swap. @param sampler1: First sampler @type sampler1: L{AbstractSingleChainMC} @param sampler2: Second sampler @type sampler2: L{AbstractSingleChainMC} @param timestep: Integration timestep @type timestep: float @param traj_length: Trajectory length in number of timesteps @type traj_length: int @param gradient: Gradient which determines the dynamics during a trajectory @type gradient: L{AbstractGradient} @param protocol: Switching protocol determining the time dependence of the switching parameter. It is a function M{f} taking the running time t and the switching time tau to yield a value in M{[0, 1]} with M{f(0, tau) = 0} and M{f(tau, tau) = 1}. Default is a linear protocol, which is being set manually due to an epydoc bug @type protocol: callable @param mass_matrix: Mass matrix @type mass_matrix: n-dimensional matrix of type L{InvertibleMatrix} with n being the dimension of the configuration space, that is, the dimension of the position / momentum vectors """ def __init__(self, sampler1, sampler2, timestep, traj_length, gradient, protocol=None, mass_matrix=None): super(MDRENSSwapParameterInfo, self).__init__(sampler1, sampler2) self._mass_matrix = mass_matrix if self.mass_matrix is None: d = len(sampler1.state.position) self.mass_matrix = csb.numeric.InvertibleMatrix(numpy.eye(d), numpy.eye(d)) self._traj_length = traj_length self._gradient = gradient self._timestep = timestep ## Can't pass the linear protocol as a default argument because of a reported bug ## in epydoc parsing which makes it fail building the docs. self._protocol = None if protocol is None: self._protocol = lambda t, tau: t / tau else: self._protocol = protocol @property def timestep(self): """ Integration timestep. """ return self._timestep @timestep.setter def timestep(self, value): self._timestep = float(value) @property def traj_length(self): """ Trajectory length in number of integration steps. """ return self._traj_length @traj_length.setter def traj_length(self, value): self._traj_length = int(value) @property def gradient(self): """ Gradient which governs the equations of motion. """ return self._gradient @property def mass_matrix(self): return self._mass_matrix @mass_matrix.setter def mass_matrix(self, value): self._mass_matrix = value @property def protocol(self): """ Switching protocol determining the time dependence of the switching parameter. """ return self._protocol @protocol.setter def protocol(self, value): self._protocol = value class ThermostattedMDRENS(MDRENS): """ Replica Exchange with Nonequilibrium Switches (RENS, Ballard & Jarzynski, 2009) with Andersen-thermostatted Molecular Dynamics (MD) trajectories. @param samplers: Samplers which sample their respective equilibrium distributions @type samplers: list of L{AbstractSingleChainMC} @param param_infos: ParameterInfo instance holding information required to perform a MDRENS swap @type param_infos: list of L{ThermostattedMDRENSSwapParameterInfo} @param integrator: Subclass of L{AbstractIntegrator} to be used to calculate the non-equilibrium trajectories @type integrator: type """ def __init__(self, samplers, param_infos, integrator=csb.numeric.integrators.LeapFrog): super(ThermostattedMDRENS, self).__init__(samplers, param_infos, integrator) def _propagator_factory(self, traj_info): protocol = self._setup_protocol(traj_info) tau = traj_info.param_info.traj_length * traj_info.param_info.timestep factory = InterpolationFactory(protocol, tau) grad = factory.build_gradient(traj_info.param_info.gradient) temp = factory.build_temperature(traj_info.param_info.temperature) gen = ThermostattedMDPropagator(grad, traj_info.param_info.timestep, temperature=temp, collision_probability=traj_info.param_info.collision_probability, update_interval=traj_info.param_info.collision_interval, mass_matrix=traj_info.param_info.mass_matrix, integrator=self._integrator) return gen class ThermostattedMDRENSSwapParameterInfo(MDRENSSwapParameterInfo): """ @param sampler1: First sampler @type sampler1: subclass instance of L{AbstractSingleChainMC} @param sampler2: Second sampler @type sampler2: subclass instance of L{AbstractSingleChainMC} @param timestep: Integration timestep @type timestep: float @param traj_length: Trajectory length in number of timesteps @type traj_length: int @param gradient: Gradient which determines the dynamics during a trajectory @type gradient: subclass instance of L{AbstractGradient} @param mass_matrix: Mass matrix @type mass_matrix: n-dimensional L{InvertibleMatrix} with n being the dimension of the configuration space, that is, the dimension of the position / momentum vectors @param protocol: Switching protocol determining the time dependence of the switching parameter. It is a function f taking the running time t and the switching time tau to yield a value in [0, 1] with f(0, tau) = 0 and f(tau, tau) = 1 @type protocol: callable @param temperature: Temperature interpolation function. @type temperature: Real-valued function mapping from [0,1] to R. T(0) = temperature of the ensemble sampler1 samples from, T(1) = temperature of the ensemble sampler2 samples from @param collision_probability: Probability for a collision with the heatbath during one timestep @type collision_probability: float @param collision_interval: Interval during which collision may occur with probability collision_probability @type collision_interval: int """ def __init__(self, sampler1, sampler2, timestep, traj_length, gradient, mass_matrix=None, protocol=None, temperature=lambda l: 1.0, collision_probability=0.1, collision_interval=1): super(ThermostattedMDRENSSwapParameterInfo, self).__init__(sampler1, sampler2, timestep, traj_length, gradient, mass_matrix=mass_matrix, protocol=protocol) self._collision_probability = None self._collision_interval = None self._temperature = temperature self.collision_probability = collision_probability self.collision_interval = collision_interval @property def collision_probability(self): """ Probability for a collision with the heatbath during one timestep. """ return self._collision_probability @collision_probability.setter def collision_probability(self, value): self._collision_probability = float(value) @property def collision_interval(self): """ Interval during which collision may occur with probability C{collision_probability}. """ return self._collision_interval @collision_interval.setter def collision_interval(self, value): self._collision_interval = int(value) @property def temperature(self): return self._temperature class AbstractStepRENS(AbstractRENS): """ Replica Exchange with Nonequilibrium Switches (RENS, Ballard & Jarzynski 2009) with stepwise trajectories as described in Nilmeier et al., "Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation", PNAS 2011. The switching parameter dependence of the Hamiltonian is a linear interpolation between the PDFs of the sampler objects, M{H(S{lambda}) = H_2 * S{lambda} + (1 - S{lambda}) * H_1}. The perturbation kernel is a thermodynamic perturbation and the propagation is subclass responsibility. Note that due to the linear interpolations between the two Hamiltonians, the log-probability has to be evaluated four times per perturbation step which can be costly. In this case it is advisable to define the intermediate log probabilities in _run_traj_generator differently. @param samplers: Samplers which sample their respective equilibrium distributions @type samplers: list of L{AbstractSingleChainMC} @param param_infos: ParameterInfo instances holding information required to perform a HMCStepRENS swaps @type param_infos: list of L{AbstractSwapParameterInfo} """ __metaclass__ = ABCMeta def __init__(self, samplers, param_infos): super(AbstractStepRENS, self).__init__(samplers, param_infos) self._evaluate_im_works = True @abstractmethod def _setup_propagations(self, im_sys_infos, param_info): """ Set up the propagation steps using the information about the current system setup and parameters from the SwapParameterInfo object. @param im_sys_infos: Information about the intermediate system setups @type im_sys_infos: List of L{AbstractSystemInfo} @param param_info: SwapParameterInfo object containing parameters for the propagations like timesteps, trajectory lengths etc. @type param_info: L{AbstractSwapParameterInfo} """ pass @abstractmethod def _add_gradients(self, im_sys_infos, param_info, t_prot): """ If needed, set im_sys_infos.hamiltonian.gradient. @param im_sys_infos: Information about the intermediate system setups @type im_sys_infos: List of L{AbstractSystemInfo} @param param_info: SwapParameterInfo object containing parameters for the propagations like timesteps, trajectory lengths etc. @type param_info: L{AbstractSwapParameterInfo} @param t_prot: Switching protocol defining the time dependence of the switching parameter. @type t_prot: callable """ pass def _setup_stepwise_protocol(self, traj_info): """ Sets up the stepwise protocol consisting of perturbation and relaxation steps. @param traj_info: TrajectoryInfo instance holding information needed to generate a nonequilibrium trajectory @type traj_info: L{RENSTrajInfo} @rtype: L{Protocol} """ pdf1 = traj_info.param_info.sampler1._pdf pdf2 = traj_info.param_info.sampler2._pdf T1 = traj_info.param_info.sampler1.temperature T2 = traj_info.param_info.sampler2.temperature traj_length = traj_info.param_info.intermediate_steps prot = self._setup_protocol(traj_info) t_prot = lambda i: prot(float(i), float(traj_length)) im_log_probs = [lambda x, i=i: pdf2.log_prob(x) * t_prot(i) + \ (1 - t_prot(i)) * pdf1.log_prob(x) for i in range(traj_length + 1)] im_temperatures = [T2 * t_prot(i) + (1 - t_prot(i)) * T1 for i in range(traj_length + 1)] im_reduced_hamiltonians = [ReducedHamiltonian(im_log_probs[i], temperature=im_temperatures[i]) for i in range(traj_length + 1)] im_sys_infos = [HamiltonianSysInfo(im_reduced_hamiltonians[i]) for i in range(traj_length + 1)] perturbations = [ReducedHamiltonianPerturbation(im_sys_infos[i], im_sys_infos[i+1]) for i in range(traj_length)] if self._evaluate_im_works == False: for p in perturbations: p.evaluate_work = False im_sys_infos = self._add_gradients(im_sys_infos, traj_info.param_info, t_prot) propagations = self._setup_propagations(im_sys_infos, traj_info.param_info) steps = [Step(perturbations[i], propagations[i]) for i in range(traj_length)] return Protocol(steps) def _propagator_factory(self, traj_info): protocol = self._setup_stepwise_protocol(traj_info) gen = NonequilibriumStepPropagator(protocol) return gen def _run_traj_generator(self, traj_info): init_temperature = self._get_init_temperature(traj_info) gen = self._propagator_factory(traj_info) traj = gen.generate(traj_info.init_state) return NonequilibriumTrajectory([traj_info.init_state, traj.final], jacobian=1.0, heat=traj.heat, work=traj.work, deltaH=traj.deltaH) class HMCStepRENS(AbstractStepRENS): """ Replica Exchange with Nonequilibrium Switches (RENS, Ballard & Jarzynski 2009) with stepwise trajectories as described in Nilmeier et al., "Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation", PNAS 2011. The switching parameter dependence of the Hamiltonian is a linear interpolation between the PDFs of the sampler objects, M{H(S{lambda}) = H_2 * S{lambda} + (1 - S{lambda}) * H_1}. The perturbation kernel is a thermodynamic perturbation and the propagation is done using HMC. Note that due to the linear interpolations between the two Hamiltonians, the log-probability and its gradient has to be evaluated four times per perturbation step which can be costly. In this case it is advisable to define the intermediate log probabilities in _run_traj_generator differently. @param samplers: Samplers which sample their respective equilibrium distributions @type samplers: list of L{AbstractSingleChainMC} @param param_infos: ParameterInfo instances holding information required to perform a HMCStepRENS swaps @type param_infos: list of L{HMCStepRENSSwapParameterInfo} """ def __init__(self, samplers, param_infos): super(HMCStepRENS, self).__init__(samplers, param_infos) def _add_gradients(self, im_sys_infos, param_info, t_prot): im_gradients = [lambda x, t, i=i: param_info.gradient(x, t_prot(i)) for i in range(param_info.intermediate_steps + 1)] for i, s in enumerate(im_sys_infos): s.hamiltonian.gradient = im_gradients[i] return im_sys_infos def _setup_propagations(self, im_sys_infos, param_info): propagation_params = [HMCPropagationParam(param_info.timestep, param_info.hmc_traj_length, im_sys_infos[i+1].hamiltonian.gradient, param_info.hmc_iterations, mass_matrix=param_info.mass_matrix, integrator=param_info.integrator) for i in range(param_info.intermediate_steps)] propagations = [HMCPropagation(im_sys_infos[i+1], propagation_params[i], evaluate_heat=False) for i in range(param_info.intermediate_steps)] return propagations def _calc_works(self, swapcom): return swapcom.traj12.work, swapcom.traj21.work class HMCStepRENSSwapParameterInfo(AbstractRENSSwapParameterInfo): """ Holds all required information for performing HMCStepRENS swaps. @param sampler1: First sampler @type sampler1: subclass instance of L{AbstractSingleChainMC} @param sampler2: Second sampler @type sampler2: subclass instance of L{AbstractSingleChainMC} @param timestep: integration timestep @type timestep: float @param hmc_traj_length: HMC trajectory length @type hmc_traj_length: int @param hmc_iterations: number of HMC iterations in the propagation step @type hmc_iterations: int @param gradient: gradient governing the equations of motion, function of position array and switching protocol @type gradient: callable @param intermediate_steps: number of steps in the protocol; this is a discrete version of the switching time in "continuous" RENS implementations @type intermediate_steps: int @param protocol: Switching protocol determining the time dependence of the switching parameter. It is a function f taking the running time t and the switching time tau to yield a value in [0, 1] with f(0, tau) = 0 and f(tau, tau) = 1 @type protocol: callable @param mass_matrix: mass matrix for kinetic energy definition @type mass_matrix: L{InvertibleMatrix} @param integrator: Integration scheme to be utilized @type integrator: l{AbstractIntegrator} """ def __init__(self, sampler1, sampler2, timestep, hmc_traj_length, hmc_iterations, gradient, intermediate_steps, parametrization=None, protocol=None, mass_matrix=None, integrator=FastLeapFrog): super(HMCStepRENSSwapParameterInfo, self).__init__(sampler1, sampler2, protocol) self._mass_matrix = None self.mass_matrix = mass_matrix if self.mass_matrix is None: d = len(sampler1.state.position) self.mass_matrix = csb.numeric.InvertibleMatrix(numpy.eye(d), numpy.eye(d)) self._hmc_traj_length = None self.hmc_traj_length = hmc_traj_length self._gradient = None self.gradient = gradient self._timestep = None self.timestep = timestep self._hmc_iterations = None self.hmc_iterations = hmc_iterations self._intermediate_steps = None self.intermediate_steps = intermediate_steps self._integrator = None self.integrator = integrator @property def timestep(self): """ Integration timestep. """ return self._timestep @timestep.setter def timestep(self, value): self._timestep = float(value) @property def hmc_traj_length(self): """ HMC trajectory length in number of integration steps. """ return self._hmc_traj_length @hmc_traj_length.setter def hmc_traj_length(self, value): self._hmc_traj_length = int(value) @property def gradient(self): """ Gradient which governs the equations of motion. """ return self._gradient @gradient.setter def gradient(self, value): self._gradient = value @property def mass_matrix(self): return self._mass_matrix @mass_matrix.setter def mass_matrix(self, value): self._mass_matrix = value @property def hmc_iterations(self): return self._hmc_iterations @hmc_iterations.setter def hmc_iterations(self, value): self._hmc_iterations = value @property def intermediate_steps(self): return self._intermediate_steps @intermediate_steps.setter def intermediate_steps(self, value): self._intermediate_steps = value @property def integrator(self): return self._integrator @integrator.setter def integrator(self, value): self._integrator = value class AbstractSwapScheme(object): """ Provides the interface for classes defining schemes according to which swaps in Replica Exchange-like simulations are performed. @param algorithm: Exchange algorithm that performs the swaps @type algorithm: L{AbstractExchangeMC} """ __metaclass__ = ABCMeta def __init__(self, algorithm): self._algorithm = algorithm @abstractmethod def swap_all(self): """ Advises the Replica Exchange-like algorithm to perform swaps according to the schedule defined here. """ pass class AlternatingAdjacentSwapScheme(AbstractSwapScheme): """ Provides a swapping scheme in which tries exchanges between neighbours only following the scheme 1 <-> 2, 3 <-> 4, ... and after a sampling period 2 <-> 3, 4 <-> 5, ... @param algorithm: Exchange algorithm that performs the swaps @type algorithm: L{AbstractExchangeMC} """ def __init__(self, algorithm): super(AlternatingAdjacentSwapScheme, self).__init__(algorithm) self._current_swap_list = None self._swap_list1 = [] self._swap_list2 = [] self._create_swap_lists() def _create_swap_lists(self): if len(self._algorithm.param_infos) == 1: self._swap_list1.append(0) self._swap_list2.append(0) else: i = 0 while i < len(self._algorithm.param_infos): self._swap_list1.append(i) i += 2 i = 1 while i < len(self._algorithm.param_infos): self._swap_list2.append(i) i += 2 self._current_swap_list = self._swap_list1 def swap_all(self): for x in self._current_swap_list: self._algorithm.swap(x) if self._current_swap_list == self._swap_list1: self._current_swap_list = self._swap_list2 else: self._current_swap_list = self._swap_list1 class SingleSwapStatistics(object): """ Tracks swap statistics of a single sampler pair. @param param_info: ParameterInfo instance holding swap parameters @type param_info: L{AbstractSwapParameterInfo} """ def __init__(self, param_info): self._total_swaps = 0 self._accepted_swaps = 0 @property def total_swaps(self): return self._total_swaps @property def accepted_swaps(self): return self._accepted_swaps @property def acceptance_rate(self): """ Acceptance rate of the sampler pair. """ if self.total_swaps > 0: return float(self.accepted_swaps) / float(self.total_swaps) else: return 0. def update(self, accepted): """ Updates swap statistics. """ self._total_swaps += 1 self._accepted_swaps += int(accepted) class SwapStatistics(object): """ Tracks swap statistics for an AbstractExchangeMC subclass instance. @param param_infos: list of ParameterInfo instances providing information needed for performing swaps @type param_infos: list of L{AbstractSwapParameterInfo} """ def __init__(self, param_infos): self._stats = [SingleSwapStatistics(x) for x in param_infos] @property def stats(self): return tuple(self._stats) @property def acceptance_rates(self): """ Returns acceptance rates for all swaps. """ return [x.acceptance_rate for x in self._stats] class InterpolationFactory(object): """ Produces interpolations for functions changed during non-equilibrium trajectories. @param protocol: protocol to be used to generate non-equilibrium trajectories @type protocol: function mapping t to [0...1] for fixed tau @param tau: switching time @type tau: float """ def __init__(self, protocol, tau): self._protocol = None self._tau = None self.protocol = protocol self.tau = tau @property def protocol(self): return self._protocol @protocol.setter def protocol(self, value): if not hasattr(value, '__call__'): raise TypeError(value) self._protocol = value @property def tau(self): return self._tau @tau.setter def tau(self, value): self._tau = float(value) def build_gradient(self, gradient): """ Create a gradient instance with according to given protocol and switching time. @param gradient: gradient with G(0) = G_1 and G(1) = G_2 @type gradient: callable """ return Gradient(gradient, self._protocol, self._tau) def build_temperature(self, temperature): """ Create a temperature function according to given protocol and switching time. @param temperature: temperature with T(0) = T_1 and T(1) = T_2 @type temperature: callable """ return lambda t: temperature(self.protocol(t, self.tau)) class Gradient(AbstractGradient): def __init__(self, gradient, protocol, tau): self._protocol = protocol self._gradient = gradient self._tau = tau def evaluate(self, q, t): return self._gradient(q, self._protocol(t, self._tau)) class ReplicaHistory(object): ''' Replica history object, works with both RE and RENS for the AlternatingAdjacentSwapScheme. @param samples: list holding ensemble states @type samples: list @param swap_interval: interval with which swaps were attempted, e.g., 5 means that every 5th regular MC step is replaced by a swap @type swap_interval: int @param first_swap: sample index of the first sample generated by a swap attempt. If None, the first RE sampled is assumed to have sample index swap_interval. If specified, it has to be greater than zero @type first_swap: int ''' def __init__(self, samples, swap_interval, first_swap=None): self.samples = samples self.swap_interval = swap_interval if first_swap == None: self.first_swap = swap_interval - 1 elif first_swap > 0: self.first_swap = first_swap - 1 else: raise(ValueError("Sample index of first swap has to be greater than zero!")) self.n_replicas = len(samples[0]) @staticmethod def _change_direction(x): if x == 1: return -1 if x == -1: return 1 def calculate_history(self, start_ensemble): ''' Calculates the replica history of the first state of ensemble #start_ensemble. @param start_ensemble: index of the ensemble to start at, zero-indexed @type start_ensemble: int @return: replica history as a list of ensemble indices @rtype: list of ints ''' sample_counter = 0 # determine the direction (up = 1, down = -1) in the "temperature ladder" of # the first swap attempt. Remember: first swap series is always 0 <-> 1, 2 <-> 3, ... if start_ensemble % 2 == 0: direction = +1 else: direction = -1 # if number of replicas is not even and the start ensemble is the highest-temperature- # ensemble, the first swap will be attempted "downwards" if start_ensemble % 2 == 0 and start_ensemble == self.n_replicas - 1: direction = -1 # will store the indices of the ensembles the state will visit in chronological order history = [] # the ensemble the state is currently in ens = start_ensemble while sample_counter < len(self.samples): if self.n_replicas == 2: if (sample_counter - self.first_swap - 1) % self.swap_interval == 0 and \ sample_counter >= self.first_swap: ## swap attempt: determine whether it was successfull or not # state after swap attempt current_sample = self.samples[sample_counter][ens] # state before swap attempt previous_sample = self.samples[sample_counter - 1][history[-1]] # swap was accepted when position of the current state doesn't equal # the position of the state before the swap attempt, that is, the last # state in the history swap_accepted = not numpy.all(current_sample.position == previous_sample.position) if swap_accepted: if ens == 0: ens = 1 else: ens = 0 history.append(ens) else: history.append(ens) else: if (sample_counter - self.first_swap - 1) % self.swap_interval == 0 and \ sample_counter >= self.first_swap: # state after swap attempt current_sample = self.samples[sample_counter][ens] # state before swap attempt previous_sample = self.samples[sample_counter - 1][ens] # swap was accepted when position of the current state doesn't equal # the position of the state before the swap attempt, that is, the last # state in the history swap_accepted = not numpy.all(current_sample.position == previous_sample.position) if swap_accepted: ens += direction else: if ens == self.n_replicas - 1: # if at the top of the ladder, go downwards again direction = -1 elif ens == 0: # if at the bottom of the ladder, go upwards direction = +1 else: # in between, reverse the direction of the trajectory # in temperature space direction = self._change_direction(direction) history.append(ens) sample_counter += 1 return history def calculate_projected_trajectories(self, ensemble): ''' Calculates sequentially correlated trajectories projected on a specific ensemble. @param ensemble: ensemble index of ensemble of interest, zero-indexed @type ensemble: int @return: list of Trajectory objects containg sequentially correlated trajectories @rtype: list of L{Trajectory} objects. ''' trajectories = [] for i in range(self.n_replicas): history = self.calculate_history(i) traj = [x[ensemble] for k, x in enumerate(self.samples) if history[k] == ensemble] trajectories.append(Trajectory(traj)) return trajectories def calculate_trajectories(self): ''' Calculates sequentially correlated trajectories. @return: list of Trajectory objects containg sequentially correlated trajectories @rtype: list of L{Trajectory} objects. ''' trajectories = [] for i in range(self.n_replicas): history = self.calculate_history(i) traj = [x[history[k]] for k, x in enumerate(self.samples)] trajectories.append(Trajectory(traj)) return trajectories python-csb-1.2.3+dfsg.orig/csb/statistics/samplers/mc/__init__.py0000666000000000000000000001774612266476572023522 0ustar rootroot""" Abstract Monte Carlo samplers. """ import numpy.random import csb.numeric import csb.core from abc import ABCMeta, abstractmethod, abstractproperty from csb.statistics.samplers import AbstractSampler, AbstractState, State, EnsembleState class AbstractMC(AbstractSampler): """ Abstract Monte Carlo sampler class. Subclasses implement various Monte carlo equilibrium sampling schemes. @param state: Initial state @type state: L{AbstractState} """ __metaclass__ = ABCMeta def __init__(self, state): self._state = None self.state = state def _checkstate(self, state): if not isinstance(state, AbstractState): raise TypeError(state) @abstractproperty def energy(self): """ Energy of the current state. """ pass @property def state(self): """ Current state. """ return self._state @state.setter def state(self, value): self._checkstate(value) self._state = value @abstractmethod def sample(self): """ Draw a sample. @rtype: L{AbstractState} """ pass class AbstractPropagationResult(object): """ Abstract class providing the interface for the result of a deterministic or stochastic propagation of a state. """ __metaclass__ = ABCMeta @abstractproperty def initial(self): """ Initial state """ pass @abstractproperty def final(self): """ Final state """ pass @abstractproperty def heat(self): """ Heat produced during propagation @rtype: float """ pass class PropagationResult(AbstractPropagationResult): """ Describes the result of a deterministic or stochastic propagation of a state. @param initial: Initial state from which the propagation started @type initial: L{State} @param final: Final state in which the propagation resulted @type final: L{State} @param heat: Heat produced during propagation @type heat: float """ def __init__(self, initial, final, heat=0.0): if not isinstance(initial, AbstractState): raise TypeError(initial) if not isinstance(final, AbstractState): raise TypeError(final) self._initial = initial self._final = final self._heat = None self.heat = heat def __iter__(self): return iter([self._initial, self.final]) @property def initial(self): return self._initial @property def final(self): return self._final @property def heat(self): return self._heat @heat.setter def heat(self, value): self._heat = float(value) class Trajectory(csb.core.CollectionContainer, AbstractPropagationResult): """ Ordered collection of states, representing a phase-space trajectory. @param items: list of states defining a phase-space trajectory @type items: list of L{AbstractState} @param heat: heat produced during the trajectory @type heat: float @param work: work produced during the trajectory @type work: float """ def __init__(self, items, heat=0.0, work=0.0): super(Trajectory, self).__init__(items, type=AbstractState) self._heat = heat self._work = work @property def initial(self): return self[0] @property def final(self): return self[self.last_index] @property def heat(self): return self._heat @heat.setter def heat(self, value): self._heat = float(value) @property def work(self): return self._work @work.setter def work(self, value): self._work = float(value) class TrajectoryBuilder(object): """ Allows to build a Trajectory object step by step. @param heat: heat produced over the trajectory @type heat: float @param work: work produced during the trajectory @type work: float """ def __init__(self, heat=0.0, work=0.0): self._heat = heat self._work = work self._states = [] @staticmethod def create(full=True): """ Trajectory builder factory. @param full: if True, a TrajectoryBuilder instance designed to build a full trajectory with initial state, intermediate states and a final state. If False, a ShortTrajectoryBuilder instance designed to hold only the initial and the final state is returned @type full: boolean """ if full: return TrajectoryBuilder() else: return ShortTrajectoryBuilder() @property def product(self): """ The L{Trajectory} instance build by a specific instance of this class """ return Trajectory(self._states, heat=self._heat, work=self._work) def add_initial_state(self, state): """ Inserts a state at the beginning of the trajectory @param state: state to be added @type state: L{State} """ self._states.insert(0, state.clone()) def add_intermediate_state(self, state): """ Adds a state to the end of the trajectory @param state: state to be added @type state: L{State} """ self._states.append(state.clone()) def add_final_state(self, state): """ Adds a state to the end of the trajectory @param state: state to be added @type state: L{State} """ self._states.append(state.clone()) class ShortTrajectoryBuilder(TrajectoryBuilder): def add_intermediate_state(self, state): pass @property def product(self): """ The L{PropagationResult} instance built by a specific instance of this class """ if len(self._states) != 2: raise ValueError("Can't create a product, two states required") initial, final = self._states return PropagationResult(initial, final, heat=self._heat) class MCCollection(csb.core.BaseCollectionContainer): """ Collection of single-chain samplers. @param items: samplers @type items: list of L{AbstractSingleChainMC} """ def __init__(self, items): from csb.statistics.samplers.mc.singlechain import AbstractSingleChainMC super(MCCollection, self).__init__(items, type=AbstractSingleChainMC) def augment_state(state, temperature=1.0, mass_matrix=None): """ Augments a state with only positions given by momenta drawn from the Maxwell-Boltzmann distribution. @param state: State to be augmented @type state: L{State} @param temperature: Temperature of the desired Maxwell-Boltzmann distribution @type temperature: float @param mass_matrix: Mass matrix to be used in the Maxwell-Boltzmann distribution; None defaults to a unity matrix @type mass_matrix: L{InvertibleMatrix} @return: The initial state augmented with momenta @rtype: L{State} """ d = len(state.position) mm_unity = None if mass_matrix is None: mm_unity = True if mm_unity == None: mm_unity = mass_matrix.is_unity_multiple if mm_unity == True: momentum = numpy.random.normal(scale=numpy.sqrt(temperature), size=d) else: covariance_matrix = temperature * mass_matrix momentum = numpy.random.multivariate_normal(mean=numpy.zeros(d), cov=covariance_matrix) state.momentum = momentum return state python-csb-1.2.3+dfsg.orig/csb/statistics/samplers/__init__.py0000666000000000000000000000622512266476572023111 0ustar rootroot""" Defines abstract samplers. """ import numpy as np import csb.core from abc import ABCMeta, abstractmethod, abstractproperty class DimensionError(TypeError): pass class AbstractSampler(object): """ Abstract interface for sampling algorithms. """ __metaclass__ = ABCMeta @abstractmethod def sample(self): """ Draw a sample. @rtype: L{AbstractState} """ pass class AbstractState(object): """ Represents a point in phase-space. """ __metaclass__ = ABCMeta @abstractproperty def position(self): pass @abstractproperty def momentum(self): pass class State(AbstractState): """ Represents a point in phase-space. """ @staticmethod def check_flat_array(*args): """ Check whether arguments are flat, one-dimensional numpy arrays. """ for q in args: if not isinstance(q, np.ndarray): raise TypeError(q, 'numpy.ndarray expected!') if not len(q.squeeze().shape) <= 1: raise DimensionError(q, '1d numpy.ndarray expected!') @staticmethod def check_equal_length(q, p): """ Check whether arguments have equal length. """ if len(q) != len(p): raise DimensionError(p, 'momentum needs to have the same dimension as coordinates!') def __init__(self, position, momentum=None): self._position = None self._momentum = None self.position = position self.momentum = momentum def __eq__(self, other): return self.position == other.position and self.momentum == other.momentum @property def position(self): return self._position.copy() @position.setter def position(self, value): State.check_flat_array(value) self._position = np.array(value) @property def momentum(self): if self._momentum is None: return None else: return self._momentum.copy() @momentum.setter def momentum(self, value): if not value is None: State.check_flat_array(value) State.check_equal_length(value, self.position) self._momentum = np.array(value) else: self._momentum = None def clone(self): if self.momentum is not None: return self.__class__(self.position.copy(), self.momentum.copy()) else: return self.__class__(self.position.copy()) class EnsembleState(csb.core.BaseCollectionContainer, AbstractState): """ Defines an Ensemble Monte Carlo state; it is a read-only collection of State objects. @param items: initialization list of states @type items: list of L{States} """ def __init__(self, items): super(EnsembleState, self).__init__(items, type=State) @property def position(self): return np.array([s.position for s in self]) @property def momentum(self): return np.array([s.momentum for s in self]) python-csb-1.2.3+dfsg.orig/csb/statistics/pdf/0000755000000000000000000000000012300362004017657 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/statistics/pdf/parameterized.py0000666000000000000000000002607012266476572023131 0ustar rootroot""" Probability density functions with support for shared and computed parameters. This module extends the functionality of L{csb.statistics.pdf} with a specialized and more sophisticated L{AbstractDensity} -- the L{ParameterizedDensity}, which works with L{AbstractParameter} objects rather than simple floats. Each L{AbstractParameter} holds two properties - L{AbstractParameter.name} and L{AbstractParameter.value}: >>> class Sigma(AbstractParameter): >>> def _validate(self, value): >>> return float(value) >>> def _compute(self, base_value): >>> return 1.0 / base_value ** 0.5 >>> >>> sigma = Sigma(3) >>> sigma.name, sigma.value sigma, 3 L{AbstractParameter}s holding a single float value are indistinguishable from the simple float parameters used in L{csb.statistics.pdf.BaseDensity}. However, each L{AbstractParameter} supports the concept of binding: >>> sigma.is_virtual False >>> precision = Precision(1) >>> sigma.bind_to(precision) >>> sigma.is_virtual True >>> precision.set(2) # triggers an implicit, lazy update in sigma >>> sigma.set(1) ParameterizationError: Virtual parameters can't be updated explicitly The instance of Sigma is now a virtual parameter which receives automatic updates from another base parameter using a predefined rule (L{AbstractParameter._compute}). This is a lazy, on demand process. As soon as Sigma's computed value is requested (via C{s.value}), Sigma will query the parameter it depends on (Precision), which in turn will get recomputed first based on its own base, etc. Thus, the L{AbstractParameter} model supports a parameter dependency chain with linear or tree-like topologies:: sigma -- y / precision -- sigma2 -- x In this graph precision is a base (non-virtual) parameter and sigma, sigma2, x, and y are all virtual (computed). Binding precision to another parameter will immediately turn it into a virtual one. However, cycles are not allowed (e.g. precision can't be bound to sigma2 or x) and each virtual parameter must have exactly one base. Computed parameters can then be used to implement custom PDFs with dependent parameters within one PDF or spanning multiple PDFs. """ import csb.statistics.pdf as pdf from abc import abstractmethod class ParameterizationError(ValueError): pass class ParameterValueError(pdf.ParameterValueError): pass class ParameterizedDensity(pdf.AbstractDensity): """ Base abstract class for all PDFs, which operate on simple or computed (chained) parameters. Parameters of type different from L{AbstractParameter} will trigger TypeError-s. """ def _set(self, param, value): if not isinstance(value, AbstractParameter): raise TypeError(value) super(ParameterizedDensity, self)._set(param, value) class AbstractParameter(object): """ Abstract parameterization, which can exist independently or be coupled to other parameters upon request. Virtual/coupled/derived parameters cannot be overwritten explicitly, but their values will get recomputed once their corresponding base parameters get updated. This is a lazy process - parameter recalculation happens only when an out of date parameter is requested. This triggers a real-time cascaded update which affects all parameters from the nearest consistent base down to the current inconsistent node. Implementing subclasses must override L{AbstractParameter._validate} and virtual parameters should additionally override L{AbstractParameter._compute}. @param value: initial value (defaults to None / AbstractParameter.NULL) @type value: object @param name: name of parameter (this is the name of the class by default) @type name: str @param base: optional base parameter to compute this instance from @type base: L{AbstractParameter} """ NULL = None def __init__(self, value=NULL, name=None, base=None): self._derivatives = set() self._base = None self._consistent = True if name is None: name = self.__class__.__name__.lower() self._name = str(name) self._value = AbstractParameter.NULL self._update(value) if base is not None: self.bind_to(base) @property def name(self): """ Parameter name """ return self._name @property def value(self): """ Parameter value (guaranteed to be up to date) """ self._ensure_consistency() return self._value @property def is_virtual(self): """ True if this parameter is virtual (computed) """ return self._base is not None def set(self, value): """ Update the value of this parameter. This is not possible for virtual parameters. @param value: new value @type value: object @raise ParameterizationError: if this is a virtual parameter @raise ParameterValueError: on invalid value """ if self.is_virtual: raise ParameterizationError( "Virtual parameters can't be updated explicitly") self._update(value) self._invalidate() self._consistent = True def bind_to(self, parameter): """ Bind the current parameter to a base parameter. This converts the current parameter to a virtual one, whose value will get implicitly updated to be consistent with its base. Note that virtual parameters must have exactly one base; computing a parameter from multiple bases is not allowed. Cycles are also not allowed; the topology must always stay a tree with a non-virtual parameter at the root. @param parameter: base parameter to compute this instance from @param parameter: L{AbstractParameter} @raise ParameterizationError: if this parameter is already virtual @raise ParameterizationError: on attempt to create a circular dependency """ if not isinstance(parameter, AbstractParameter): raise TypeError(parameter) if parameter.find_base_parameter() is self: raise ParameterizationError("Circular dependency detected") if self.is_virtual: msg = "Parameter {0.name} is already bound to {1.name}" raise ParameterizationError(msg.format(self, self._base)) self._set_base(parameter) self._base._add_derived(self) self._invalidate() def _set_base(self, parameter): self._base = parameter def _add_derived(self, parameter): self._derivatives.add(parameter) def _invalidate(self): """ Mark self and its virtual children as inconsistent """ for p in self._derivatives: p._invalidate() self._consistent = False def _update(self, value): """ Overwrite the current value of the parameter. This triggers an abstract (custom) validation hook, but has no side effects (i.e. it doesn't propagate!) """ sanitized = self._validate(value) self._value = sanitized @abstractmethod def _validate(self, value): """ Validate and sanitize the specified value before assignment. @return: sanitized value @raise ParameterValueError: on invalid value """ return value def _compute(self, base_value): """ Compute a new value for the current parameter given the value of a base parameter (assuming self.is_virtual). By default this returns the value of the base parameter (i.e. self just inherits the value of its base untouched). """ return base_value def _ensure_consistency(self): """ Make sure that the current value is up to date. If it isn't, trigger a real-time cascaded update following the path from the nearest consistent base down to self. Also mark all nodes consistent in the course of doing this update. """ if not self._consistent: path = self._nearest_consistent_base() for parameter in reversed(path): parameter._recompute(consistent=True) def _recompute(self, consistent=True): """ If self is virtual, force the current parameter to recompute itself from its immediate base. This operation has no side effects and does not propagate. """ if self.is_virtual: value = self._compute(self._base._value) self._update(value) if consistent: self._consistent = True def _recompute_derivatives(self): """ Recompute all derived parameters starting from self and mark them consistent. """ self._recompute(consistent=True) for p in self._derivatives: p._recompute_derivatives() def _nearest_consistent_base(self): """ Compute and return the path from self to the nearest consistent base parameter. @return: path, leaf-to-root @rtype: list of L{AbstractParameter} """ root = self path = [self] while not root._consistent: root = root._base path.append(root) return path def find_base_parameter(self): """ Find and return the non-virtual base parameter that is the root of the current hierarchy. If self is not virtual, return self. @return: base parameter @rtype: L{AbstractParameter} """ root = self while root.is_virtual: root = root._base return root class Parameter(AbstractParameter): """ Default parameter implementation which accepts float values only. """ def __init__(self, value=0.0, name=None, base=None): super(Parameter, self).__init__(value, name, base) def _validate(self, value): try: return float(value) except (ValueError, TypeError): raise ParameterValueError(self.name, value) class NonVirtualParameter(Parameter): """ A float L{Parameter} that is explicitly non-computed and cannot be bound to another L{Parameter}. """ def bind_to(self, parameter): raise ParameterizationError( "This parameter is explicitly non-computed") @property def is_virtual(self): return False python-csb-1.2.3+dfsg.orig/csb/statistics/pdf/__init__.py0000666000000000000000000005772612266476572022050 0ustar rootroot""" Probability density functions. This module defines L{AbstractDensity}: a common interface for all PDFs. Each L{AbstractDensity} describes a specific type of probability distribution, for example L{Normal} is an implementation of the Gaussian distribution: >>> pdf = Normal(mu=10, sigma=1.1) >>> pdf.mu, pdf['sigma'] 10.0, 1.1 Every PDF provides an implementation of the L{AbstractDensity.evaluate} method, which evaluates the PDF for a list of input data points: >>> pdf.evaluate([10, 9, 11, 12]) array([ 0.3626748 , 0.2399147 , 0.2399147 , 0.06945048]) PDF instances also behave like functions: >>> pdf(data) # the same as pdf.evaluate(data) Some L{AbstractDensity} implementations may support drawing random numbers from the distribution (or raise an exception otherwise): >>> pdf.random(2) array([ 9.86257083, 9.73760515]) Each implementation of L{AbstractDensity} may support infinite number of estimators, used to estimate and re-initialize the PDF parameters from a set of observed data points: >>> pdf.estimate([5, 5, 10, 10]) >>> pdf.mu, pdf.sigma (7.5, 2.5) >>> pdf.estimator Estimators implement the L{AbstractEstimator} interface. They are treated as pluggable tools, which can be exchanged through the L{AbstractDensity.estimator} property (you could create, initialize and plug your own estimator as well). This is a classic Strategy pattern. """ import numpy.random import scipy.special import csb.core from abc import ABCMeta, abstractmethod from csb.core import OrderedDict from csb.numeric import log, exp, psi, inv_psi, EULER_MASCHERONI from scipy.special import gammaln from numpy import array, fabs, power, sqrt, pi, mean, median, clip class IncompatibleEstimatorError(TypeError): pass class ParameterNotFoundError(AttributeError): pass class ParameterValueError(ValueError): def __init__(self, param, value): self.param = param self.value = value super(ParameterValueError, self).__init__(param, value) def __str__(self): return '{0} = {1}'.format(self.param, self.value) class EstimationFailureError(ParameterValueError): pass class AbstractEstimator(object): """ Density parameter estimation strategy. """ __metaclass__ = ABCMeta @abstractmethod def estimate(self, context, data): """ Estimate the parameters of the distribution from same {data}. @param context: context distribution @type context: L{AbstractDensity} @param data: sample values @type data: array @return: a new distribution, initialized with the estimated parameters @rtype: L{AbstractDensity} @raise EstimationFailureError: if estimation is not possible """ pass class NullEstimator(AbstractEstimator): """ Does not estimate anything. """ def estimate(self, context, data): raise NotImplementedError() class LaplaceMLEstimator(AbstractEstimator): def estimate(self, context, data): x = array(data) mu = median(x) b = mean(fabs(x - mu)) return Laplace(mu, b) class GaussianMLEstimator(AbstractEstimator): def estimate(self, context, data): x = array(data) mu = mean(x) sigma = sqrt(mean((x - mu) ** 2)) return Normal(mu, sigma) class InverseGaussianMLEstimator(AbstractEstimator): def estimate(self, context, data): x = array(data) mu = mean(x) il = mean((1.0 / x) - (1.0 / mu)) if il == 0: raise EstimationFailureError('lambda', float('inf')) return InverseGaussian(mu, 1.0 / il) class GammaMLEstimator(AbstractEstimator): def __init__(self): super(GammaMLEstimator, self).__init__() self.n_iter = 1000 def estimate(self, context, data): mu = mean(data) logmean = mean(log(data)) a = 0.5 / (log(mu) - logmean) for dummy in range(self.n_iter): a = inv_psi(logmean - log(mu) + log(a)) return Gamma(a, a / mu) class GenNormalBruteForceEstimator(AbstractEstimator): def __init__(self, minbeta=0.5, maxbeta=8.0, step=0.1): self._minbeta = minbeta self._maxbeta = maxbeta self._step = step super(GenNormalBruteForceEstimator, self).__init__() def estimate(self, context, data): pdf = GeneralizedNormal(1, 1, 1) data = array(data) logl = [] for beta in numpy.arange(self._minbeta, self._maxbeta, self._step): self.update(pdf, data, beta) l = pdf.log_prob(data).sum() logl.append([beta, l]) logl = numpy.array(logl) # optimal parameters: beta = logl[ numpy.argmax(logl[:, 1]) ][0] self.update(pdf, data, beta) return pdf def estimate_with_fixed_beta(self, data, beta): mu = median(data) v = mean((data - mu) ** 2) alpha = sqrt(v * exp(gammaln(1. / beta) - gammaln(3. / beta))) return mu, alpha def update(self, pdf, data, beta): mu, alpha = self.estimate_with_fixed_beta(data, beta) pdf.mu = mu pdf.alpha = alpha pdf.beta = beta return pdf class MultivariateGaussianMLEstimator(AbstractEstimator): def __init__(self): super(MultivariateGaussianMLEstimator, self).__init__() def estimate(self, context, data): return MultivariateGaussian(numpy.mean(data, 0), numpy.cov(data.T)) class DirichletEstimator(AbstractEstimator): def __init__(self): super(DirichletEstimator, self).__init__() self.n_iter = 1000 self.tol = 1e-5 def estimate(self, context, data): log_p = numpy.mean(log(data), 0) e = numpy.mean(data, 0) v = numpy.mean(data ** 2, 0) q = (e[0] - v[0]) / (v[0] - e[0] ** 2) a = e * q y = a * 0 k = 0 while(sum(abs(y - a)) > self.tol and k < self.n_iter): y = psi(sum(a)) + log_p a = numpy.array(list(map(inv_psi, y))) k += 1 return Dirichlet(a) class GumbelMinMomentsEstimator(AbstractEstimator): def estimate(self, context, data): x = array(data) beta = sqrt(6 * numpy.var(x)) / pi mu = mean(x) + EULER_MASCHERONI * beta return GumbelMinimum(mu, beta) class GumbelMaxMomentsEstimator(AbstractEstimator): def estimate(self, context, data): x = array(data) beta = sqrt(6 * numpy.var(x)) / pi mu = mean(x) - EULER_MASCHERONI * beta return GumbelMaximum(mu, beta) class AbstractDensity(object): """ Defines the interface and common operations for all probability density functions. This is a generic class which can operate on parameters of any type (e.g. simple floats or custom parameter objects). Subclasses must complete the implementation by implementing the L{AbstractDensity.log_prob} method. Subclasses could also consider--but are not obliged to--override the L{AbstractDensity.random} method. If any of the density parameters need validation, subclasses are expected to override the L{AbstractDensity._validate} method and raise L{ParameterValueError} on validation failure. Note that implementing parameter validation in property setters has almost no effect and is discouraged. """ __metaclass__ = ABCMeta def __init__(self): self._params = OrderedDict() self._estimator = None self.estimator = NullEstimator() def __getitem__(self, param): if param in self._params: return self._params[param] else: raise ParameterNotFoundError(param) def __setitem__(self, param, value): if param in self._params: self._validate(param, value) self._set(param, value) else: raise ParameterNotFoundError(param) def _set(self, param, value): """ Update the C{value} of C{param}. """ self._params[param] = value @property def estimator(self): return self._estimator @estimator.setter def estimator(self, strategy): if not isinstance(strategy, AbstractEstimator): raise TypeError(strategy) self._estimator = strategy def __call__(self, x): return self.evaluate(x) def __str__(self): name = self.__class__.__name__ params = ', '.join([ '{0}={1}'.format(p, v) for p, v in self._params.items() ]) return '{0}({1})'.format(name, params) def _register(self, name): """ Register a new parameter name. """ if name not in self._params: self._params[name] = None def _validate(self, param, value): """ Parameter value validation hook. @raise ParameterValueError: on failed validation (value not accepted) """ pass def get_params(self): return [self._params[name] for name in self.parameters] def set_params(self, *values, **named_params): for p, v in zip(self.parameters, values): self[p] = v for p in named_params: self[p] = named_params[p] @property def parameters(self): """ Get a list of all distribution parameter names. """ return tuple(self._params) @abstractmethod def log_prob(self, x): """ Evaluate the logarithm of the probability of observing values C{x}. @param x: values @type x: array @rtype: array """ pass def evaluate(self, x): """ Evaluate the probability of observing values C{x}. @param x: values @type x: array @rtype: array """ x = numpy.array(x) return exp(self.log_prob(x)) def random(self, size=None): """ Generate random samples from the probability distribution. @param size: number of values to sample @type size: int """ raise NotImplementedError() def estimate(self, data): """ Estimate and load the parameters of the distribution from sample C{data} using the current L{AbstractEstimator} strategy. @param data: sample values @type data: array @raise NotImplementedError: when no estimator is available for this distribution @raise IncompatibleEstimatorError: when the current estimator is not compatible with this pdf """ try: pdf = self.estimator.estimate(self, data) for param in pdf.parameters: self[param] = pdf[param] except ParameterNotFoundError as e: raise IncompatibleEstimatorError(self.estimator) except ParameterValueError as e: raise EstimationFailureError(e.param, e.value) class BaseDensity(AbstractDensity): """ Base abstract class for all PDFs, which operate on simple float or array-of-float parameters. Parameters of any other type will trigger TypeError-s. """ def _set(self, param, value): try: if csb.core.iterable(value): value = array(value) else: value = float(value) except ValueError: raise TypeError(value) super(BaseDensity, self)._set(param, value) class Laplace(BaseDensity): def __init__(self, mu=0, b=1): super(Laplace, self).__init__() self._register('mu') self._register('b') self.set_params(b=b, mu=mu) self.estimator = LaplaceMLEstimator() def _validate(self, param, value): if param == 'b' and value <= 0: raise ParameterValueError(param, value) @property def b(self): return self['b'] @b.setter def b(self, value): self['b'] = value @property def mu(self): return self['mu'] @mu.setter def mu(self, value): self['mu'] = value def log_prob(self, x): b = self.b mu = self.mu return log(1 / (2. * b)) - fabs(x - mu) / b def random(self, size=None): loc = self.mu scale = self.b return numpy.random.laplace(loc, scale, size) class Normal(BaseDensity): def __init__(self, mu=0, sigma=1): super(Normal, self).__init__() self._register('mu') self._register('sigma') self.set_params(mu=mu, sigma=sigma) self.estimator = GaussianMLEstimator() @property def mu(self): return self['mu'] @mu.setter def mu(self, value): self['mu'] = value @property def sigma(self): return self['sigma'] @sigma.setter def sigma(self, value): self['sigma'] = value def log_prob(self, x): mu = self.mu sigma = self.sigma return log(1.0 / sqrt(2 * pi * sigma ** 2)) - (x - mu) ** 2 / (2 * sigma ** 2) def random(self, size=None): mu = self.mu sigma = self.sigma return numpy.random.normal(mu, sigma, size) class InverseGaussian(BaseDensity): def __init__(self, mu=1, shape=1): super(InverseGaussian, self).__init__() self._register('mu') self._register('shape') self.set_params(mu=mu, shape=shape) self.estimator = InverseGaussianMLEstimator() def _validate(self, param, value): if value <= 0: raise ParameterValueError(param, value) @property def mu(self): return self['mu'] @mu.setter def mu(self, value): self['mu'] = value @property def shape(self): return self['shape'] @shape.setter def shape(self, value): self['shape'] = value def log_prob(self, x): mu = self.mu scale = self.shape x = numpy.array(x) if numpy.min(x) <= 0: raise ValueError('InverseGaussian is defined for x > 0') y = -0.5 * scale * (x - mu) ** 2 / (mu ** 2 * x) z = 0.5 * (log(scale) - log(2 * pi * x ** 3)) return z + y def random(self, size=None): mu = self.mu shape = self.shape mu_2l = mu / shape / 2. Y = numpy.random.standard_normal(size) Y = mu * Y ** 2 X = mu + mu_2l * (Y - sqrt(4 * shape * Y + Y ** 2)) U = numpy.random.random(size) m = numpy.less_equal(U, mu / (mu + X)) return m * X + (1 - m) * mu ** 2 / X class GeneralizedNormal(BaseDensity): def __init__(self, mu=0, alpha=1, beta=1): super(GeneralizedNormal, self).__init__() self._register('mu') self._register('alpha') self._register('beta') self.set_params(mu=mu, alpha=alpha, beta=beta) self.estimator = GenNormalBruteForceEstimator() def _validate(self, param, value): if param in ('alpha, beta') and value <= 0: raise ParameterValueError(param, value) @property def mu(self): return self['mu'] @mu.setter def mu(self, value): self['mu'] = value @property def alpha(self): return self['alpha'] @alpha.setter def alpha(self, value): self['alpha'] = value @property def beta(self): return self['beta'] @beta.setter def beta(self, value): self['beta'] = value def log_prob(self, x): mu = self.mu alpha = self.alpha beta = self.beta return log(beta / (2.0 * alpha)) - gammaln(1. / beta) - power(fabs(x - mu) / alpha, beta) class GeneralizedInverseGaussian(BaseDensity): def __init__(self, a=1, b=1, p=1): super(GeneralizedInverseGaussian, self).__init__() self._register('a') self._register('b') self._register('p') self.set_params(a=a, b=b, p=p) self.estimator = NullEstimator() def _validate(self, param, value): if value <= 0: raise ParameterValueError(param, value) @property def a(self): return self['a'] @a.setter def a(self, value): self['a'] = value @property def b(self): return self['b'] @b.setter def b(self, value): self['b'] = value @property def p(self): return self['p'] @p.setter def p(self, value): self['p'] = value def log_prob(self, x): a = self['a'] b = self['b'] p = self['p'] lz = 0.5 * p * (log(a) - log(b)) - log(2 * scipy.special.kv(p, sqrt(a * b))) return lz + (p - 1) * log(x) - 0.5 * (a * x + b / x) def random(self, size=None): from csb.statistics.rand import inv_gaussian rvs = [] burnin = 10 a = self['a'] b = self['b'] p = self['p'] s = a * 0. + 1. if p < 0: a, b = b, a if size == None: size = 1 for i in range(int(size)): for j in range(burnin): l = b + 2 * s m = sqrt(l / a) x = inv_gaussian(m, l, shape=m.shape) s = numpy.random.gamma(abs(p) + 0.5, x) if p >= 0: rvs.append(x) else: rvs.append(1 / x) return numpy.array(rvs) class Gamma(BaseDensity): def __init__(self, alpha=1, beta=1): super(Gamma, self).__init__() self._register('alpha') self._register('beta') self.set_params(alpha=alpha, beta=beta) self.estimator = GammaMLEstimator() def _validate(self, param, value): if value <= 0: raise ParameterValueError(param, value) @property def alpha(self): return self['alpha'] @alpha.setter def alpha(self, value): self['alpha'] = value @property def beta(self): return self['beta'] @beta.setter def beta(self, value): self['beta'] = value def log_prob(self, x): a, b = self['alpha'], self['beta'] return a * log(b) - gammaln(clip(a, 1e-308, 1e308)) + \ (a - 1) * log(clip(x, 1e-308, 1e308)) - b * x def random(self, size=None): return numpy.random.gamma(self['alpha'], 1 / self['beta'], size) class InverseGamma(BaseDensity): def __init__(self, alpha=1, beta=1): super(InverseGamma, self).__init__() self._register('alpha') self._register('beta') self.set_params(alpha=alpha, beta=beta) self.estimator = NullEstimator() def _validate(self, param, value): if value <= 0: raise ParameterValueError(param, value) @property def alpha(self): return self['alpha'] @alpha.setter def alpha(self, value): self['alpha'] = value @property def beta(self): return self['beta'] @beta.setter def beta(self, value): self['beta'] = value def log_prob(self, x): a, b = self['alpha'], self['beta'] return a * log(b) - gammaln(a) - (a + 1) * log(x) - b / x def random(self, size=None): return 1. / numpy.random.gamma(self['alpha'], 1 / self['beta'], size) class MultivariateGaussian(Normal): def __init__(self, mu=numpy.zeros(2), sigma=numpy.eye(2)): super(MultivariateGaussian, self).__init__(mu, sigma) self.estimator = MultivariateGaussianMLEstimator() def random(self, size=None): return numpy.random.multivariate_normal(self.mu, self.sigma, size) def log_prob(self, x): from numpy.linalg import det mu = self.mu S = self.sigma D = len(mu) q = self.__q(x) return -0.5 * (D * log(2 * pi) + log(abs(det(S)))) - 0.5 * q ** 2 def __q(self, x): from numpy import sum, dot, reshape from numpy.linalg import inv mu = self.mu S = self.sigma return sqrt(clip(sum(reshape((x - mu) * dot(x - mu, inv(S).T.squeeze()), (-1, len(mu))), -1), 0., 1e308)) def conditional(self, x, dims): """ Return the distribution along the dimensions dims conditioned on x @param x: conditional values @param dims: new dimensions """ from numpy import take, dot from numpy.linalg import inv dims2 = [i for i in range(self['mu'].shape[0]) if not i in dims] mu1 = take(self['mu'], dims) mu2 = take(self['mu'], dims2) # x1 = take(x, dims) x2 = take(x, dims2) A = take(take(self['Sigma'], dims, 0), dims, 1) B = take(take(self['Sigma'], dims2, 0), dims2, 1) C = take(take(self['Sigma'], dims, 0), dims2, 1) mu = mu1 + dot(C, dot(inv(B), x2 - mu2)) Sigma = A - dot(C, dot(inv(B), C.T)) return MultivariateGaussian((mu, Sigma)) class Dirichlet(BaseDensity): def __init__(self, alpha): super(Dirichlet, self).__init__() self._register('alpha') self.set_params(alpha=alpha) self.estimator = DirichletEstimator() @property def alpha(self): return self['alpha'] @alpha.setter def alpha(self, value): self['alpha'] = numpy.ravel(value) def log_prob(self, x): #TODO check wether x is in the probability simplex alpha = self.alpha return gammaln(sum(alpha)) - sum(gammaln(alpha)) \ + numpy.dot((alpha - 1).T, log(x).T) def random(self, size=None): return numpy.random.mtrand.dirichlet(self.alpha, size) class GumbelMinimum(BaseDensity): def __init__(self, mu=0, beta=1): super(GumbelMinimum, self).__init__() self._register('mu') self._register('beta') self.set_params(mu=mu, beta=beta) self.estimator = GumbelMinMomentsEstimator() def _validate(self, param, value): if param == 'beta' and value <= 0: raise ParameterValueError(param, value) @property def mu(self): return self['mu'] @mu.setter def mu(self, value): self['mu'] = value @property def beta(self): return self['beta'] @beta.setter def beta(self, value): self['beta'] = value def log_prob(self, x): mu = self.mu beta = self.beta z = (x - mu) / beta return log(1. / beta) + z - exp(z) def random(self, size=None): mu = self.mu beta = self.beta return -numpy.random.gumbel(-mu, beta, size) class GumbelMaximum(GumbelMinimum): def __init__(self, mu=0, beta=1): super(GumbelMaximum, self).__init__(mu=mu, beta=beta) self.estimator = GumbelMaxMomentsEstimator() def log_prob(self, x): mu = self.mu beta = self.beta z = (x - mu) / beta return log(1. / beta) - z - exp(-z) def random(self, size=None): mu = self.mu beta = self.beta return numpy.random.gumbel(mu, beta, size) python-csb-1.2.3+dfsg.orig/csb/statistics/ars.py0000666000000000000000000001105612266476572020307 0ustar rootroot""" Adaptive Rejection Sampling (ARS) The ARS class generates a single random sample from a univariate distribution specified by an instance of the LogProb class, implemented by the user. An instance of LogProb returns the log of the probability density and its derivative. The log probability function passed must be concave. The user must also supply initial guesses. It is not essential that these values be very accurate, but performance will generally depend on their accuracy. """ from numpy import exp, log class Envelope(object): """ Envelope function for adaptive rejection sampling. The envelope defines a piecewise linear upper and lower bounding function of the concave log-probability. """ def __init__(self, x, h, dh): from numpy import array, inf self.x = array(x) self.h = array(h) self.dh = array(dh) self.z0 = -inf self.zk = inf def z(self): """ Support intervals for upper bounding function. """ from numpy import concatenate h = self.h dh = self.dh x = self.x z = (h[1:] - h[:-1] + x[:-1] * dh[:-1] - x[1:] * dh[1:]) / \ (dh[:-1] - dh[1:]) return concatenate(([self.z0], z, [self.zk])) def u(self, x): """ Piecewise linear upper bounding function. """ z = self.z()[1:-1] j = (x > z).sum() return self.h[j] + self.dh[j] * (x - self.x[j]) def u_max(self): z = self.z()[1:-1] return (self.h + self.dh * (z - self.x)).max() def l(self, x): """ Piecewise linear lower bounding function. """ from numpy import inf j = (x > self.x).sum() if j == 0 or j == len(self.x): return -inf else: j -= 1 return ((self.x[j + 1] - x) * self.h[j] + (x - self.x[j]) * self.h[j + 1]) / \ (self.x[j + 1] - self.x[j]) def insert(self, x, h, dh): """ Insert new support point for lower bounding function (and indirectly for upper bounding function). """ from numpy import concatenate j = (x > self.x).sum() self.x = concatenate((self.x[:j], [x], self.x[j:])) self.h = concatenate((self.h[:j], [h], self.h[j:])) self.dh = concatenate((self.dh[:j], [dh], self.dh[j:])) def log_masses(self): from numpy import abs, putmask z = self.z() b = self.h - self.x * self.dh a = abs(self.dh) m = (self.dh > 0) q = self.x * 0. putmask(q, m, z[1:]) putmask(q, 1 - m, z[:-1]) log_M = b - log(a) + log(1 - exp(-a * (z[1:] - z[:-1]))) + \ self.dh * q return log_M def masses(self): z = self.z() b = self.h - self.x * self.dh a = self.dh return exp(b) * (exp(a * z[1:]) - exp(a * z[:-1])) / a def sample(self): from numpy.random import random from numpy import add from csb.numeric import log_sum_exp log_m = self.log_masses() log_M = log_sum_exp(log_m) c = add.accumulate(exp(log_m - log_M)) u = random() j = (u > c).sum() a = self.dh[j] z = self.z() xmin, xmax = z[j], z[j + 1] u = random() if a > 0: return xmax + log(u + (1 - u) * exp(-a * (xmax - xmin))) / a else: return xmin + log(u + (1 - u) * exp(a * (xmax - xmin))) / a class LogProb(object): def __call__(self, x): raise NotImplementedError() class Gauss(LogProb): def __init__(self, mu, sigma=1.): self.mu = float(mu) self.sigma = float(sigma) def __call__(self, x): return -0.5 * (x - self.mu) ** 2 / self.sigma ** 2, \ - (x - self.mu) / self.sigma ** 2 class ARS(object): from numpy import inf def __init__(self, logp): self.logp = logp def initialize(self, x, z0=-inf, zmax=inf): from numpy import array self.hull = Envelope(array(x), *self.logp(array(x))) self.hull.z0 = z0 self.hull.zk = zmax def sample(self, maxiter=100): from numpy.random import random for i in range(maxiter): x = self.hull.sample() l = self.hull.l(x) u = self.hull.u(x) w = random() if w <= exp(l - u): return x h, dh = self.logp(x) if w <= exp(h - u): return x self.hull.insert(x, h, dh) python-csb-1.2.3+dfsg.orig/csb/statistics/maxent.py0000666000000000000000000002257712266476572021030 0ustar rootroot""" A Maximum-Entropy model for backbone torsion angles. Reference: Rowicka and Otwinowski 2004 """ import numpy from csb.statistics.pdf import BaseDensity class MaxentModel(BaseDensity): """ Fourier expansion of a biangular log-probability density """ def __init__(self, n, beta=1.): """ @param n: order of the fourier expansion @type n: int @param beta: inverse temperature @type beta: float """ super(MaxentModel, self).__init__() self._n = int(n) self._cc = numpy.zeros((self._n, self._n)) self._ss = numpy.zeros((self._n, self._n)) self._cs = numpy.zeros((self._n, self._n)) self._sc = numpy.zeros((self._n, self._n)) self._beta = float(beta) @property def beta(self): """ Inverse temperature @rtype: float """ return self._beta @property def n(self): """ Order of the fourier expansion @rtype: int """ return self._n def load_old(self, aa, f_name): """ Load set of expansion coefficients from isd. @param aa: Amino acid type @param f_name: File containing ramachandran definition """ import os params, _energies = eval(open(os.path.expanduser(f_name)).read()) params = params[self._n - 1] for k, l, x, f, g in params[aa]: if f == 'cos' and g == 'cos': self._cc[k, l] = -x elif f == 'cos' and g == 'sin': self._cs[k, l] = -x elif f == 'sin' and g == 'cos': self._sc[k, l] = -x elif f == 'sin' and g == 'sin': self._ss[k, l] = -x def load(self, aa, f_name): """ Load set of expansion coefficients from isd+. @param aa: Amino acid type @param f_name: File containing ramachandran definition """ import os from numpy import reshape, array from csb.io import load f_name = os.path.expanduser(f_name) params, _energies = load(f_name) params = params[self._n] a, b, c, d = params[aa] a, b, c, d = reshape(array(a), (self._n, self._n)).astype('d'), \ reshape(array(b), (self._n, self._n)).astype('d'), \ reshape(array(c), (self._n, self._n)).astype('d'), \ reshape(array(d), (self._n, self._n)).astype('d') # Not a typo, I accidently swichted cos*sin and sin*cos self._cc, self._cs, self._sc, self._ss = -a, -c, -b, -d def _periodicities(self): return numpy.arange(self._n) def log_prob(self, x, y): """ Return the energy at positions (x,y). @param x: x-coordinates for evaluation @type x: array-like @param y: y-coordinates for evaluation @type y: array-like """ return -self.energy(x, y) def set(self, coef): """ Set the fourier expansion coefficients and calculations the new partation function. @param coef: expansion coefficents @type coef: array like, with shape (4,n,n) """ self._cc[:, :], self._ss[:, :], self._cs[:, :], self._sc[:, :] = \ numpy.reshape(coef, (4, self._n, self._n)) self.normalize() def get(self): """ Return current expansion coefficients. """ return numpy.array([self._cc, self._ss, self._cs, self._sc]) def energy(self, x, y=None): """ Return the energy at positions (x,y). @param x: x-coordinates for evaluation @type x: array-like @param y: y-coordinates for evaluation @type y: array-like """ from numpy import sin, cos, dot, multiply k = self._periodicities() cx, sx = cos(multiply.outer(k, x)), sin(multiply.outer(k, x)) if y is not None: cy, sy = cos(multiply.outer(k, y)), sin(multiply.outer(k, y)) else: cy, sy = cx, sx return dot(dot(cx.T, self._cc), cy) + \ dot(dot(cx.T, self._cs), sy) + \ dot(dot(sx.T, self._sc), cy) + \ dot(dot(sx.T, self._ss), sy) def sample_weights(self): """ Create a random set of expansion coefficients. """ from numpy import add from numpy.random import standard_normal k = self._periodicities() k = add.outer(k ** 2, k ** 2) self.set([standard_normal(k.shape) for i in range(4)]) self.normalize(True) def prob(self, x, y): """ Return the probability of the configurations x cross y. """ from csb.numeric import exp return exp(-self.beta * self(x, y)) def z(self): """ Calculate the partion function . """ from scipy.integrate import dblquad from numpy import pi return dblquad(self.prob, 0., 2 * pi, lambda x: 0., lambda x: 2 * pi) def log_z(self, n=500, integration='simpson'): """ Calculate the log partion function. """ from numpy import pi, linspace, max from csb.numeric import log, exp if integration == 'simpson': from csb.numeric import simpson_2d x = linspace(0., 2 * pi, 2 * n + 1) dx = x[1] - x[0] f = -self.beta * self.energy(x) f_max = max(f) f -= f_max I = simpson_2d(exp(f)) return log(I) + f_max + 2 * log(dx) elif integration == 'trapezoidal': from csb.numeric import trapezoidal_2d x = linspace(0., 2 * pi, n) dx = x[1] - x[0] f = -self.beta * self.energy(x) f_max = max(f) f -= f_max I = trapezoidal_2d(exp(f)) return log(I) + f_max + 2 * log(dx) else: raise NotImplementedError( 'Choose from trapezoidal and simpson-rule Integration') def entropy(self, n=500): """ Calculate the entropy of the model. @param n: number of integration points for numerical integration @type n: integer """ from csb.numeric import trapezoidal_2d from numpy import pi, linspace, max from csb.numeric import log, exp x = linspace(0., 2 * pi, n) dx = x[1] - x[0] f = -self.beta * self.energy(x) f_max = max(f) log_z = log(trapezoidal_2d(exp(f - f_max))) + f_max + 2 * log(dx) average_energy = trapezoidal_2d(f * exp(f - f_max))\ * exp(f_max + 2 * log(dx) - log_z) return -average_energy + log_z def calculate_statistics(self, data): """ Calculate the sufficient statistics for the data. """ from numpy import cos, sin, dot, multiply k = self._periodicities() cx = cos(multiply.outer(k, data[:, 0])) sx = sin(multiply.outer(k, data[:, 0])) cy = cos(multiply.outer(k, data[:, 1])) sy = sin(multiply.outer(k, data[:, 1])) return dot(cx, cy.T), dot(sx, sy.T), dot(cx, sy.T), dot(sx, cy.T) def normalize(self, normalize_full=True): """ Remove parameter, which do not have any influence on the model and compute the partition function. @param normalize_full: compute partition function @type normalize_full: boolean """ self._cc[0, 0] = 0. self._ss[:, 0] = 0. self._ss[0, :] = 0. self._cs[:, 0] = 0. self._sc[0, :] = 0. if normalize_full: self._cc[0, 0] = self.log_z() class MaxentPosterior(object): """ Object to hold and calculate the posterior (log)probability given an exponential family model and corresponding data. """ def __init__(self, model, data): """ @param model: MaxentModel @param data: two dimensonal data """ self._model = model self._data = numpy.array(data) self._stats = self.model.calculate_statistics(self._data) self._log_likelihoods = [] @property def model(self): return self._model @model.setter def model(self, value): self._model = value self._stats = self.model.calculate_statistics(self._data) @property def data(self): return self._data @data.setter def data(self, value): self._data = numpy.array(value) self._stats = self.model.calculate_statistics(value) @property def stats(self): return self._stats def __call__(self, weights=None, n=100): """ Returns the log posterior likelihood @param weights: optional expansion coefficients of the model, if none are specified those of the model are used @param n: number of integration point for calculating the partition function """ from numpy import sum if weights is not None: self.model.set(weights) a = sum(self._stats[0] * self.model._cc) b = sum(self._stats[1] * self.model._ss) c = sum(self._stats[2] * self.model._cs) d = sum(self._stats[3] * self.model._sc) log_z = self.data.shape[0] * self.model.log_z(n=n) log_likelihood = -self.model.beta * (a + b + c + d) - log_z self._log_likelihoods.append(log_likelihood) return log_likelihood python-csb-1.2.3+dfsg.orig/csb/statistics/mixtures.py0000666000000000000000000003301512266476572021401 0ustar rootroot""" Mixture models for multi-dimensional data. Reference: Hirsch M, Habeck M. - Bioinformatics. 2008 Oct 1;24(19):2184-92 """ import numpy from abc import ABCMeta, abstractmethod class GaussianMixture(object): """ Gaussian mixture model for multi-dimensional data. """ _axis = None # prior for variance (inverse Gamma distribution) ALPHA_SIGMA = 0.0001 BETA_SIGMA = 0.01 MIN_SIGMA = 0.0 use_cache = True def __init__(self, X, K, train=True, axis=None): """ @param X: multi dimensional input vector with samples along first axis @type X: (M,...) numpy array @param K: number of components @type K: int @param train: train model @type train: bool @param axis: component axis in C{X} @type axis: int """ if self._axis is not None: if axis is not None and axis != self._axis: raise ValueError('axis is fixed for {0}'.format(type(self).__name__)) axis = self._axis elif axis is None: axis = 0 self._axis = axis N = X.shape[axis] self._X = X self._dimension = numpy.prod(X.shape) / N c = numpy.linspace(0, K, N, False).astype(int) self._scales = numpy.equal.outer(range(K), c).astype(float) self._means = numpy.zeros((K,) + X.shape[1:]) self.del_cache() if train: self.em() @property def K(self): """ Number of components @rtype: int """ return len(self.means) @property def N(self): """ Length of component axis @rtype: int """ return self._scales.shape[1] @property def M(self): """ Number of data points @rtype: int """ return len(self._X) def del_cache(self): """Clear model parameter cache (force recalculation)""" self._w = None self._sigma = None self._delta = None @property def dimension(self): """ Dimensionality of the mixture domain @rtype: int """ return self._dimension @property def means(self): """ @rtype: (K, ...) numpy array """ return self._means @means.setter def means(self, means): if means.shape != self._means.shape: raise ValueError('shape mismatch') self._means = means self.del_cache() @property def scales(self): """ @rtype: (K, N) numpy array """ return self._scales @scales.setter def scales(self, scales): if scales.shape != self._scales.shape: raise ValueError('shape mismatch') self._scales = scales self.del_cache() @property def w(self): """ Component weights @rtype: (K,) numpy array """ if not self.use_cache or self._w is None: self._w = self.scales.mean(1) return self._w @property def sigma(self): """ Component variations @rtype: (K,) numpy array """ if not self.use_cache or self._sigma is None: alpha = self.dimension * self.scales.sum(1) + self.ALPHA_SIGMA beta = (self.delta * self.scales.T).sum(0) + self.BETA_SIGMA self._sigma = numpy.sqrt(beta / alpha).clip(self.MIN_SIGMA) return self._sigma @property def delta(self): """ Squared "distances" between data and components @rtype: (N, K) numpy array """ if not self.use_cache or self._delta is None: self._delta = numpy.transpose([[d.sum() for d in numpy.swapaxes([(self.means[k] - self.datapoint(m, k)) ** 2 for m in range(self.M)], 0, self._axis)] for k in range(self.K)]) return self._delta @property def log_likelihood_reduced(self): """ Log-likelihood of the marginalized model (no auxiliary indicator variables) @rtype: float """ from csb.numeric import log, log_sum_exp s_sq = (self.sigma ** 2).clip(1e-300, 1e300) log_p = log(self.w) - 0.5 * \ (self.delta / s_sq + self.dimension * log(2 * numpy.pi * s_sq)) return log_sum_exp(log_p.T).sum() @property def log_likelihood(self): """ Log-likelihood of the extended model (with indicators) @rtype: float """ from csb.numeric import log from numpy import pi, sum n = self.scales.sum(1) N = self.dimension Z = self.scales.T s_sq = (self.sigma ** 2).clip(1e-300, 1e300) return sum(n * log(self.w)) - 0.5 * \ (sum(Z * self.delta / s_sq) + N * sum(n * log(2 * pi * s_sq)) + sum(log(s_sq))) def datapoint(self, m, k): """ Training point number C{m} as if it would belong to component C{k} @rtype: numpy array """ return self._X[m] def estimate_means(self): """ Update means from current model and samples """ n = self.scales.sum(1) self.means = numpy.array([numpy.sum([self.scales[k, m] * self.datapoint(m, k) for m in range(self.M)], 0) / n[k] for k in range(self.K)]) def estimate_scales(self, beta=1.0): """ Update scales from current model and samples @param beta: inverse temperature @type beta: float """ from csb.numeric import log, log_sum_exp, exp s_sq = (self.sigma ** 2).clip(1e-300, 1e300) Z = (log(self.w) - 0.5 * (self.delta / s_sq + self.dimension * log(s_sq))) * beta self.scales = exp(Z.T - log_sum_exp(Z.T)) def randomize_means(self): """ Pick C{K} samples from C{X} as means """ import random self.means = numpy.asarray(random.sample(self._X, self.K)) self.estimate_scales() def randomize_scales(self, ordered=True): """ Random C{scales} initialization """ from numpy.random import random, multinomial if ordered: K, N = self.scales.shape Ks = numpy.arange(K) w = random(K) + (5. * K / N) # with pseudocounts c = numpy.repeat(Ks, multinomial(N, w / w.sum())) self.scales = numpy.equal.outer(Ks, c).astype(float) else: s = random(self.scales.shape) self.scales = s / s.sum(0) if 0.0 in self.w: self.randomize_scales(ordered) return self.estimate_means() def e_step(self, beta=1.0): """ Expectation step for EM @param beta: inverse temperature @type beta: float """ self.estimate_scales(beta) def m_step(self): """ Maximization step for EM """ self.estimate_means() def em(self, n_iter=100, eps=1e-30): """ Expectation maximization @param n_iter: maximum number of iteration steps @type n_iter: int @param eps: log-likelihood convergence criterion @type eps: float """ LL_prev = -numpy.inf for i in range(n_iter): self.m_step() self.e_step() if eps is not None: LL = self.log_likelihood if abs(LL - LL_prev) < eps: break LL_prev = LL def anneal(self, betas): """ Deterministic annealing @param betas: sequence of inverse temperatures @type betas: iterable of floats """ for beta in betas: self.m_step() self.e_step(beta) def increment_K(self, train=True): """ Split component with largest sigma @returns: new instance of mixture with incremented C{K} @rtype: L{GaussianMixture} subclass """ i = self.sigma.argmax() # duplicate column Z = numpy.vstack([self.scales, self.scales[i]]) # mask disjoint equal sized parts mask = Z[i].cumsum() / Z[i].sum() > 0.5 Z[i, mask] *= 0.0 Z[-1, ~mask] *= 0.0 new = type(self)(self._X, self.K + 1, False, self._axis) new.scales = Z new.m_step() if train: new.em() return new @classmethod def series(cls, X, start=1, stop=9): """ Iterator with mixture instances for C{K in range(start, stop)} @type X: (M,...) numpy array @type start: int @type stop: int @rtype: generator """ mixture = cls(X, start) yield mixture for K in range(start + 1, stop): #@UnusedVariable mixture = mixture.increment_K() yield mixture @classmethod def new(cls, X, K=0): """ Factory method with optional C{K}. If C{K=0}, guess best C{K} according to L{BIC}. @param X: multi dimensional input vector with samples along first axis @type X: (M,...) numpy array @return: Mixture instance @rtype: L{GaussianMixture} subclass """ if K > 0: return cls(X, K) mixture_it = cls.series(X) mixture = next(mixture_it) # increase K as long as next candidate looks better for candidate in mixture_it: if candidate.BIC >= mixture.BIC: break mixture = candidate return mixture @property def BIC(self): """ Bayesian information criterion, calculated as BIC = M * ln(sigma_e^2) + K * ln(M) @rtype: float """ from numpy import log n = self.M k = self.K error_variance = sum(self.sigma ** 2 * self.w) return n * log(error_variance) + k * log(n) @property def membership(self): """ Membership array @rtype: (N,) numpy array """ return self.scales.argmax(0) def overlap(self, other): """ Similarity of two mixtures measured in membership overlap @param other: Mixture or membership array @type other: L{GaussianMixture} or sequence @return: segmentation overlap @rtype: float in interval [0.0, 1.0] """ if isinstance(other, GaussianMixture): other_w = other.membership K = min(self.K, other.K) elif isinstance(other, (list, tuple, numpy.ndarray)): other_w = other K = min(self.K, len(set(other))) else: raise TypeError('other') self_w = self.membership if len(self_w) != len(other_w): raise ValueError('self.N != other.N') # position numbers might be permutated, so count equal pairs ww = tuple(zip(self_w, other_w)) same = sum(sorted(ww.count(i) for i in set(ww))[-K:]) return float(same) / len(ww) class AbstractStructureMixture(GaussianMixture): """ Abstract mixture model for protein structure ensembles. """ __metaclass__ = ABCMeta def __init__(self, X, K, *args, **kwargs): if len(X.shape) != 3 or X.shape[-1] != 3: raise ValueError('X must be array of shape (M,N,3)') self._R = numpy.zeros((len(X), K, 3, 3)) self._t = numpy.zeros((len(X), K, 3)) super(AbstractStructureMixture, self).__init__(X, K, *args, **kwargs) @property def R(self): """ Rotation matrices @rtype: (M,K,3,3) numpy array """ return self._R @property def t(self): """ Translation vectors @rtype: (M,K,3) numpy array """ return self._t def datapoint(self, m, k): return numpy.dot(self._X[m] - self._t[m, k], self._R[m, k]) def m_step(self): self.estimate_means() self.estimate_T() @abstractmethod def estimate_T(self): """ Estimate superpositions """ raise NotImplementedError class SegmentMixture(AbstractStructureMixture): """ Gaussian mixture model for protein structure ensembles using a set of segments If C{X} is the coordinate array of a protein structure ensemble which can be decomposed into 2 rigid segments, the segmentation will be found by: >>> mixture = SegmentMixture(X, 2) The segment membership of each atom is given by: >>> mixture.membership array([0, 0, 0, ..., 1, 1, 1]) """ _axis = 1 def estimate_T(self): from csb.bio.utils import wfit for m in range(self.M): for k in range(self.K): self._R[m, k], self._t[m, k] = wfit(self._X[m], self.means[k], self.scales[k]) def estimate_means(self): # superpositions are weighted, so do unweighted mean here self.means = numpy.mean([[self.datapoint(m, k) for m in range(self.M)] for k in range(self.K)], 1) class ConformerMixture(AbstractStructureMixture): """ Gaussian mixture model for protein structure ensembles using a set of conformers If C{mixture} is a trained model, the ensemble coordinate array of structures from C{X} which belong to conformation C{k} is given by: >>> indices = numpy.where(mixture.membership == k)[0] >>> conformer = [mixture.datapoint(m, k) for m in indices] """ _axis = 0 def estimate_T(self): from csb.bio.utils import fit for m in range(self.M): for k in range(self.K): self._R[m, k], self._t[m, k] = fit(self._X[m], self.means[k]) # vi:expandtab:smarttab:sw=4 python-csb-1.2.3+dfsg.orig/csb/statistics/__init__.py0000666000000000000000000002132712266476572021263 0ustar rootroot""" Statistics root package. This package contains a number of common statistical utilities. Sub-packages provide more specialized APIs, for example L{csb.statistics.pdf} defines the probability density object model. """ class Cumulative(object): total_mem = 1e8 def __init__(self, data): self.data = data def __call__(self, x, nchunks=None): from numpy import greater, reshape, concatenate c = [] x = reshape(x, (-1,)) if nchunks is None: total_size = len(x) * len(self.data) nchunks = total_size / self.total_mem + int(total_size % self.total_mem != 0) size = len(x) / nchunks + int(len(x) % nchunks != 0) while len(x): y = x[:size] x = x[size:] c = concatenate((c, greater.outer(y, self.data).sum(1) / float(len(self.data)))) return c def cumulative_density(self, x, nchunks=None): return 1 - self.__call__(x, nchunks) def geometric_mean(x, axis=None): """ @param x: @param axis: compute the geometric mean along this axis @return: geometric mean of x """ from numpy import exp, log, clip, mean return exp(mean(log(clip(x, 1e-300, 1e300)), axis)) def harmonic_mean(x, axis=None): """ @param x: @param axis: compute the harmonic mean along this axis @return: harmonic mean of x """ from numpy import mean return 1 / mean(1 / x, axis) def kurtosis(x, axis=None): """ @param x: random variables @param axis: compute the kurtosis along this axis @return: Sample kurtosis of x """ from numpy import mean, std m = x.mean(axis) a = mean((x - m) ** 4, axis) s = std(x, axis) return a / s ** 4 - 3 def skewness(x, axis=None): """ @param x: random variables @param axis: compute the skewness along this axis @return: Sample skewness of x """ from numpy import mean, std s = std(x) return mean((x - x.mean()) ** 3, axis) / s ** 3 def autocorrelation(x, n): """ auto-correlation of a times series @param x: time series @type x: numpy.array @param n: Maximal lag for which to compute the auto-correlation @type n: int """ from numpy import array, mean, std x = x - x.mean() return array([mean(x[i:] * x[:len(x) - i]) for i in range(n)]) / std(x)**2 def probabilistic_and(p, axis=0): """ Probabilistic version of AND """ from numpy import array, multiply return multiply.reduce(array(p), axis=axis) def probabilistic_or(p, axis=0): """ Probabilistic version of OR """ from numpy import array return 1 - probabilistic_and(1 - array(p), axis) def probabilistic_xor(p, axis=0): """ Probabilistic version of XOR. Works only for axis=0. """ from numpy import array p = array(p) p_not = 1 - p P = [] for i in range(p.shape[axis]): x = p_not * 1 x[i] = p[i] P.append(probabilistic_and(x, 0)) return probabilistic_or(P, 0) def principal_coordinates(D, nd=None): """ Reconstruction of a multidimensional configuration that optimally reproduces the input distance matrix. See: Gower, J (1966) """ from numpy import clip, sqrt, take, argsort, sort from csb.numeric import reverse from scipy.linalg import eigh ## calculate centered similarity matrix B = -clip(D, 1e-150, 1e150) ** 2 / 2. b = B.mean(0) B = B - b B = (B.T - b).T B += b.mean() ## calculate spectral decomposition v, U = eigh(B) v = v.real U = U.real U = take(U, argsort(v), 1) v = sort(v) U = reverse(U, 1) v = reverse(v) if nd is None: nd = len(v) X = U[:, :nd] * sqrt(clip(v[:nd], 0., 1e300)) return X def entropy(p): """ Calculate the entropy of p. @return: entropy of p """ from csb.numeric import log from numpy import sum return -sum(p * log(p)) def histogram2D(x, nbins=100, axes=None, nbatch=1000, normalize=True): """ Non-greedy two-dimensional histogram. @param x: input array of rank two @type x: numpy array @param nbins: number of bins @type nbins: integer @param axes: x- and y-axes used for binning the data (if provided this will be used instead of ) @type axes: tuple of two one-dimensional numpy arrays @param nbatch: size of batch that is used to sort the data into the 2D grid @type nbatch: integer @param normalize: specifies whether histogram should be normalized @type normalize: boolean @return: 2-rank array storing histogram, tuple of x- and y-axis """ from numpy import linspace, zeros, argmin, fabs, subtract, transpose if axes is None: lower, upper = x.min(0), x.max(0) axes = [linspace(lower[i], upper[i], nbins) for i in range(lower.shape[0])] H = zeros((len(axes[0]), len(axes[1]))) while len(x): y = x[:nbatch] x = x[nbatch:] I = transpose([argmin(fabs(subtract.outer(y[:, i], axes[i])), 1) for i in range(2)]) for i, j in I: H[i, j] += 1 if normalize: H = H / H.sum() / (axes[0][1] - axes[0][0]) / (axes[1][1] - axes[1][0]) return H, axes def histogram_nd(x, nbins=100, axes=None, nbatch=1000, normalize=True): """ Non-greedy n-dimemsional histogram. @param x: input array of rank (-1,n) @type x: numpy array @param nbins: number of bins @type nbins: integer @param axes: axes used for binning the data (if provided this will be used instead of ) @type axes: tuple of two one-dimensional numpy arrays @param nbatch: size of batch that is used to sort the data into the nD grid @type nbatch: integer @param normalize: specifies whether histogram should be normalized @type normalize: boolean @return: n-rank array storing histogram, tuple of axes """ import numpy as np if len(x.shape) == 1: x = np.reshape(x, (-1,1)) d = x.shape[1] if axes is None: lower, upper = x.min(0), x.max(0) axes = [np.linspace(lower[i], upper[i], nbins) for i in range(d)] shape = tuple(map(len, axes)) H = np.zeros(shape) ## MH: was like that before... ## s = np.multiply.accumulate(np.array((1,) + H.shape[:-1]))[::-1] s = np.multiply.accumulate(np.array((1,) + H.shape[1:]))[::-1] H = H.flatten() while len(x): y = x[:nbatch] x = x[nbatch:] I = np.transpose([np.argmin(np.fabs(np.subtract.outer(y[:, i], axes[i])), 1) for i in range(d)]) I = np.dot(I, s) I = np.sort(I) i = list(set(I.tolist())) n = np.equal.outer(I, i).sum(0) H[i] += n if normalize: H = H / H.sum() / np.multiply.reduce([axes[i][1] - axes[i][0] for i in range(d)]) H = np.reshape(H, shape) return H, axes def density(x, nbins, normalize=True): """ Histogram of univariate input data: basically calls numpy's histogram method and does a proper normalization. @param x: input numpy array @param nbins: number of bins @type nbins: integer @param normalize: if true, histogram will be normalized """ from numpy import histogram hy, hx = histogram(x, nbins) hx = 0.5 * (hx[1:] + hx[:-1]) hy = hy.astype('d') if normalize: hy /= (hx[1] - hx[0]) * hy.sum() return hx, hy def circvar(a, axis=None): """ Calculate circular variance of a circular variable. @param a: input array @param axis: axis along which mean is calculated @type axis: None or integer """ from numpy import average, cos, sin return 1 - average(cos(a), axis) ** 2 - average(sin(a), axis) ** 2 def circmean(a, axis=None): """ Estimate mean of a circular variable @param a: input array @param axis: axis along which mean is calculated @type axis: None or integer """ from numpy import sin, cos, arctan2, average return arctan2(average(sin(a), axis), average(cos(a), axis)) def running_average(x, w, axis=None): """ Calculates a running average for given window size @param x: input array @param w: window size @type w: integer @param axis: axis along which mean is calculated """ from numpy import array, mean return array([mean(x[i:i + w], axis) for i in range(len(x) - w)]) def weighted_median(x, w): """ Calculates the weighted median, that is the minimizer of argmin {\sum w_i |x_i - \mu|} @param x: input array @param w: array of weights """ from numpy import sum, add, argsort, sort w = w / w.sum() w = w[argsort(x)] x = sort(x) j = sum(add.accumulate(w) < 0.5) return x[j] python-csb-1.2.3+dfsg.orig/csb/numeric/0000755000000000000000000000000012300362004016356 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/numeric/integrators.py0000666000000000000000000001711612266476572021336 0ustar rootroot""" provides various integration schemes and an abstract gradient class. """ import numpy from abc import ABCMeta, abstractmethod from csb.statistics.samplers.mc import State, TrajectoryBuilder from csb.numeric import InvertibleMatrix class AbstractIntegrator(object): """ Abstract integrator class. Subclasses implement different integration schemes for solving deterministic equations of motion. @param timestep: Integration timestep @type timestep: float @param gradient: Gradient of potential energy @type gradient: L{AbstractGradient} """ __metaclass__ = ABCMeta def __init__(self, timestep, gradient): self._timestep = timestep self._gradient = gradient def integrate(self, init_state, length, mass_matrix=None, return_trajectory=False): """ Integrates equations of motion starting from an initial state a certain number of steps. @param init_state: Initial state from which to start integration @type init_state: L{State} @param length: Nubmer of integration steps to be performed @type length: int @param mass_matrix: Mass matrix @type mass_matrix: n-dimensional L{InvertibleMatrix} with n being the dimension of the configuration space, that is, the dimension of the position / momentum vectors @param return_trajectory: Return complete L{Trajectory} instead of the initial and final states only (L{PropagationResult}). This reduces performance. @type return_trajectory: boolean @rtype: L{AbstractPropagationResult} """ builder = TrajectoryBuilder.create(full=return_trajectory) builder.add_initial_state(init_state) state = init_state.clone() for i in range(length - 1): state = self.integrate_once(state, i, mass_matrix=mass_matrix) builder.add_intermediate_state(state) state = self.integrate_once(state, length - 1, mass_matrix=mass_matrix) builder.add_final_state(state) return builder.product @abstractmethod def integrate_once(self, state, current_step, mass_matrix=None): """ Integrates one step starting from an initial state and an initial time given by the product of the timestep and the current_step parameter. The input C{state} is changed in place. @param state: State which to evolve one integration step @type state: L{State} @param current_step: Current integration step @type current_step: int @param mass_matrix: mass matrix @type mass_matrix: n-dimensional numpy array with n being the dimension of the configuration space, that is, the dimension of the position / momentum vectors @return: the altered state @rtype: L{State} """ pass def _get_inverse(self, mass_matrix): inverse_mass_matrix = None if mass_matrix is None: inverse_mass_matrix = 1.0 else: if mass_matrix.is_unity_multiple: inverse_mass_matrix = mass_matrix.inverse[0][0] else: inverse_mass_matrix = mass_matrix.inverse return inverse_mass_matrix class LeapFrog(AbstractIntegrator): """ Leap Frog integration scheme implementation that calculates position and momenta at equal times. Slower than FastLeapFrog, but intermediate points in trajectories obtained using LeapFrog.integrate(init_state, length, return_trajectoy=True) are physical. """ def integrate_once(self, state, current_step, mass_matrix=None): inverse_mass_matrix = self._get_inverse(mass_matrix) i = current_step if i == 0: self._oldgrad = self._gradient(state.position, 0.) momentumhalf = state.momentum - 0.5 * self._timestep * self._oldgrad state.position = state.position + self._timestep * numpy.dot(inverse_mass_matrix, momentumhalf) self._oldgrad = self._gradient(state.position, (i + 1) * self._timestep) state.momentum = momentumhalf - 0.5 * self._timestep * self._oldgrad return state class FastLeapFrog(LeapFrog): """ Leap Frog integration scheme implementation that calculates position and momenta at unequal times by concatenating the momentum updates of two successive integration steps. WARNING: intermediate points in trajectories obtained by FastLeapFrog.integrate(init_state, length, return_trajectories=True) are NOT to be interpreted as phase-space trajectories, because position and momenta are not given at equal times! In the initial and the final state, positions and momenta are given at equal times. """ def integrate(self, init_state, length, mass_matrix=None, return_trajectory=False): inverse_mass_matrix = self._get_inverse(mass_matrix) builder = TrajectoryBuilder.create(full=return_trajectory) builder.add_initial_state(init_state) state = init_state.clone() state.momentum = state.momentum - 0.5 * self._timestep * self._gradient(state.position, 0.) for i in range(length-1): state.position = state.position + self._timestep * numpy.dot(inverse_mass_matrix, state.momentum) state.momentum = state.momentum - self._timestep * \ self._gradient(state.position, (i + 1) * self._timestep) builder.add_intermediate_state(state) state.position = state.position + self._timestep * numpy.dot(inverse_mass_matrix, state.momentum) state.momentum = state.momentum - 0.5 * self._timestep * \ self._gradient(state.position, length * self._timestep) builder.add_final_state(state) return builder.product class VelocityVerlet(AbstractIntegrator): """ Velocity Verlet integration scheme implementation. """ def integrate_once(self, state, current_step, mass_matrix=None): inverse_mass_matrix = self._get_inverse(mass_matrix) i = current_step if i == 0: self._oldgrad = self._gradient(state.position, 0.) state.position = state.position + self._timestep * numpy.dot(inverse_mass_matrix, state.momentum) \ - 0.5 * self._timestep ** 2 * numpy.dot(inverse_mass_matrix, self._oldgrad) newgrad = self._gradient(state.position, (i + 1) * self._timestep) state.momentum = state.momentum - 0.5 * self._timestep * (self._oldgrad + newgrad) self._oldgrad = newgrad return state class AbstractGradient(object): """ Abstract gradient class. Implementations evaluate the gradient of an energy function. """ __metaclass__ = ABCMeta @abstractmethod def evaluate(self, q, t): """ Evaluates the gradient at position q and time t. @param q: Position array @type q: One-dimensional numpy array @param t: Time @type t: float @rtype: numpy array """ pass def __call__(self, q, t): """ Evaluates the gradient at position q and time t. @param q: Position array @type q: One-dimensional numpy array @param t: Time @type t: float @rtype: numpy array """ State.check_flat_array(q) return self.evaluate(q, t) python-csb-1.2.3+dfsg.orig/csb/numeric/__init__.py0000666000000000000000000005550312266476572020536 0ustar rootroot""" Low level numeric / math utility functions. """ import sys import math import numpy EXP_MIN = -308 EXP_MAX = +709 LOG_MIN = 1e-308 LOG_MAX = 1e+308 ## Euler-Mascheroni constant EULER_MASCHERONI = 0.57721566490153286060651209008240243104215933593992 def log(x, x_min=LOG_MIN, x_max=LOG_MAX): """ Safe version of log, clips argument such that overflow does not occur. @param x: input @type x: numpy array or float or int @param x_min: lower value for clipping @type x_min: float @param x_max: upper value for clipping @type x_max: float """ x_min = max(x_min, LOG_MIN) x_max = min(x_max, LOG_MAX) return numpy.log(numpy.clip(x, x_min, x_max)) def exp(x, x_min=EXP_MIN, x_max=EXP_MAX): """ Safe version of exp, clips argument such that overflow does not occur. @param x: input @type x: numpy array or float or int @param x_min: lower value for clipping @type x_min: float @param x_max: upper value for clipping @type x_max: float """ x_min = max(x_min, EXP_MIN) x_max = min(x_max, EXP_MAX) return numpy.exp(numpy.clip(x, x_min, x_max)) def sign(x): """ Return the sign of the input. """ return numpy.sign(x) def isreal(x, tol=1e-14): """ Check if input array has no imaginary part. @param x: input array @type x: numpy array @param tol: tolerance to check for equality zero @type tol: float """ return not hasattr(x, 'real') or abs(x.imag) < tol def log_sum_exp(x, axis=0): """ Return the logarithm of the sum of exponentials. @type x: Numpy array """ xmax = x.max(axis) return log(exp(x - xmax).sum(axis)) + xmax def log_sum_exp_accumulate(x, axis=0): """ Return the logarithm of the accumulated sums of exponentials. @type x: Numpy array """ xmax = x.max(axis) return log(numpy.add.accumulate(exp(x - xmax), axis)) + xmax def radian2degree(x): """ Convert radians angles to torsion angles. @param x: radian angle @return: torsion angle of x """ x = x % (2 * numpy.pi) numpy.putmask(x, x > numpy.pi, x - 2 * numpy.pi) return x * 180. / numpy.pi def degree2radian(x): """ Convert randian angles to torsion angles. @param x: torsion angle @return: radian angle of x """ numpy.putmask(x, x < 0., x + 360.) return x * numpy.pi / 180. def euler_angles(r): """ Calculate the euler angles from a three dimensional rotation matrix. @param r: 3x3 Rotation matrix """ a = numpy.arctan2(r[2, 1], r[2, 0]) % (2 * numpy.pi) b = numpy.arctan2((r[2, 0] + r[2, 1]) / (numpy.cos(a) + numpy.sin(a)), r[2, 2]) % (2 * numpy.pi) c = numpy.arctan2(r[1, 2], -r[0, 2]) % (2 * numpy.pi) return a, b, c def euler(a, b, c): """ Calculate a three dimensional rotation matrix from the euler angles. @param a: alpha, angle between the x-axis and the line of nodes @param b: beta, angle between the z axis of the different coordinate systems @param c: gamma, angle between the line of nodes and the X-axis """ from numpy import cos, sin, array ca, cb, cc = cos(a), cos(b), cos(c) sa, sb, sc = sin(a), sin(b), sin(c) return array([[ cc * cb * ca - sc * sa, cc * cb * sa + sc * ca, -cc * sb], [-sc * cb * ca - cc * sa, -sc * cb * sa + cc * ca, sc * sb], [ sb * ca, sb * sa, cb ]]) def rotation_matrix(axis, angle): """ Calculate a three dimensional rotation matrix for a rotation around the given angle and axis. @type axis: (3,) numpy array @param angle: angle in radians @type angle: float @rtype: (3,3) numpy.array """ axis = numpy.asfarray(axis) / norm(axis) assert axis.shape == (3,) c = math.cos(angle) s = math.sin(angle) r = (1.0 - c) * numpy.outer(axis, axis) r.flat[[0,4,8]] += c r.flat[[5,6,1]] += s * axis r.flat[[7,2,3]] -= s * axis return r def axis_and_angle(r): """ Calculate axis and angle of rotation from a three dimensional rotation matrix. @param r: 3x3 Rotation matrix @return: axis unit vector as (3,) numpy.array and angle in radians as float @rtype: tuple """ from scipy.linalg import logm B = logm(r).real a = numpy.array([B[1,2], -B[0,2], B[0,1]]) n = norm(a) return a / n, n def norm(x): """ Calculate the Eucledian norm of a d-dimensional vector. @param x: vector (i.e. rank one array) @return: length of vector """ return numpy.linalg.norm(x) def reverse(array, axis=0): """ Reverse the order of elements in an array. """ from numpy import take, arange return take(array, arange(array.shape[axis] - 1, -1, -1), axis) def polar(x): """ Polar coordinate representation of a d-dimensional vector. @param x: vector (i.e. rank one array) @return: polar coordinates (radius and polar angles) """ (d,) = x.shape phi = numpy.zeros(d) for i in reversed(range(1, d)): phi[i - 1] = numpy.arctan2(x[i] / numpy.cos(phi[i]), x[i - 1]) return numpy.array([norm(x)] + phi[:-1].tolist()) def from_polar(x): """ Reconstruct d-dimensional vector from polar coordinates. @param x: vector (i.e. rank one array) @return: position in d-dimensional space """ (d,) = x.shape c = numpy.cos(x[1:]) s = numpy.sin(x[1:]) r = x[0] x = numpy.zeros(d) x[0] = r for i in range(d - 1): x[i + 1] = x[i] * s[i] x[i] *= c[i] return x def polar3d(x): """ Polar coordinate representation of a three-dimensional vector. @param x: vector (i.e. rank one array) @return: polar coordinates (radius and polar angles) """ if x.shape != (3,): raise ValueError(x) r = norm(x) theta = numpy.arccos(x[2] / r) phi = numpy.arctan2(x[1], x[0]) return numpy.array([r, theta, phi]) def from_polar3d(x): """ Reconstruct 3-dimensional vector from polar coordinates. @param x: vector (i.e. rank one array) @return: position in 3-dimensional space """ assert x.shape == (3,) r, theta, phi = x[:] s = numpy.sin(theta) c = numpy.cos(theta) S = numpy.sin(phi) C = numpy.cos(phi) return r * numpy.array([s * C, s * S, c]) def dihedral_angle(a, b, c, d): """ Calculate the dihedral angle between 4 vectors, representing 4 connected points. The angle is in range [-180, 180]. @param a: the four points that define the dihedral angle @type a: array @return: angle in [-180, 180] """ v = b - c m = numpy.cross((a - b), v) m /= norm(m) n = numpy.cross((d - c), v) n /= norm(n) c = numpy.dot(m, n) s = numpy.dot(numpy.cross(n, m), v) / norm(v) angle = math.degrees(math.atan2(s, c)) if angle > 0: return numpy.fmod(angle + 180, 360) - 180 else: return numpy.fmod(angle - 180, 360) + 180 def psi(x): """ Digamma function """ from numpy import inf, log, sum, exp coef = [-1. / 12., 1. / 120., -1. / 252., 1. / 240., -1. / 132., 691. / 32760., -1. / 12.] if x == 0.: return -inf elif x < 0.: raise ValueError('not defined for negative values') elif x < 6.: return psi(x + 1) - 1. / x else: logx = log(x) res = logx - 0.5 / x res += sum([coef[i] * exp(-2 * (i + 1) * logx) for i in range(7)]) return res def approx_psi(x): from numpy import log, clip, where if type(x) == numpy.ndarray: y = 0. * x y[where(x < 0.6)] = -EULER_MASCHERONI - 1. / clip(x[where(x < 0.6)], 1e-154, 1e308) y[where(x >= 0.6)] = log(x[where(x >= 0.6)] - 0.5) return y else: if x < 0.6: return -EULER_MASCHERONI - 1 / clip(x, 1e-154, 1e308) else: return log(x - 0.5) def d_approx_psi(x): from numpy import clip, where if type(x) == numpy.ndarray: y = 0. * x y[where(x < 0.6)] = 1. / clip(x[where(x < 0.6)], 1e-154, 1e308) ** 2 y[where(x >= 0.6)] = 1. / (x[where(x >= 0.6)] - 0.5) return y else: if x < 0.6: return 1 / clip(x, 1e-154, 1e308) ** 2 else: return 1 / (x - 0.5) def inv_psi(y, tol=1e-10, n_iter=100, psi=psi): """ Inverse digamma function """ from numpy import exp from scipy.special import digamma ## initial value if y < -5 / 3. - EULER_MASCHERONI: x = -1 / (EULER_MASCHERONI + y) else: x = 0.5 + exp(y) ## Newton root finding for dummy in range(n_iter): z = digamma(x) - y if abs(z) < tol: break x -= z / d_approx_psi(x) return x def log_trapezoidal(log_y, x=None): """ Compute the logarithm of the 1D integral of x, using trepezoidal approximation. Assumes x is monotonically increasing. """ if x is not None: log_x_diff = log(x[1:] - x[:-1]) else: log_x_diff = 0. log_y_add = log_sum_exp(numpy.vstack((log_y[:-1], log_y[1:])), 0) return log_sum_exp(log_y_add + log_x_diff) - log(2) def log_midpoint_rule_2d(log_f, x, y): x_delta = x[:-1] - x[1:] y_delta = y[:-1] - y[1:] z = numpy.array([log_f[:, 1:] , log_f[:, :-1]]) y_hat = log_sum_exp(z.reshape((2, -1)), 0) y_hat = numpy.reshape(y_hat, (len(x), len(y) - 1)) y_hat += log(y_delta) - log(2) return log_sum_exp(y_hat + log(x_delta)) - log(2.) def log_trapezoidal_2d(log_f, x=None, y=None): """ Compute the logarithm of the 1D integral of x, using trepezoidal approximation. Assumes x and y is monotonically increasing. """ int_y = numpy.array([log_trapezoidal(log_f[i, :], y) for i in range(len(y))]) return log_trapezoidal(int_y, x) def trapezoidal(x, y): return 0.5 * numpy.dot(x[1:] - x[:-1], y[1:] + y[:-1]) def trapezoidal_2d(f): """ Approximate the integral of f from a to b in two dimensions, using trepezoidal approximation. @param f: 2D numpy array of function values at equally spaces positions @return: approximation of the definit integral """ I = f[0, 0] + f[-1, -1] + f[0, -1] + f[-1, 0] I += 2 * (f[1:-1, (0, -1)].sum() + f[(0, -1), 1:-1].sum()) I += 4 * f[1:-1, 1:-1].sum() return I / 4. def simpson_2d(f): """ Approximate the integral of f from a to b in two dimensions, using Composite Simpson's rule. @param f: 2D numpy array of function values @return: approximation of the definit integral """ n = int((f.shape[0] - 1) / 2) i = 2 * numpy.arange(1, n + 1) - 1 j = 2 * numpy.arange(1, n) I = f[0, 0] + f[-1, -1] + f[0, -1] + f[-1, 0] I += 4 * (f[0, i].sum() + f[-1, i].sum() + f[0, j].sum() + f[-1, j].sum()) I += 4 * (f[i, 0].sum() + f[i, -1].sum() + f[j, 0].sum() + f[j, -1].sum()) I += 16 * f[i][:, i].sum() + 8 * (f[i][:, j].sum() + f[j][:, i].sum()) I += 4 * f[j][:, j].sum() return I / 9. def pad(x, s): """ Add layers of zeros around grid. """ s = numpy.array(s) - 1 y = numpy.zeros(numpy.array(x.shape) + s) s /= 2 slices = [slice(s[i], -s[i]) for i in range(len(s))] y[slices] = x return y def trim(x, s): """ Remove additional layers. """ s = numpy.array(s) - 1 s /= 2 slices = [slice(s[i], -s[i]) for i in range(len(s))] return x[slices] def zerofill(x, s): y = numpy.zeros(s) slices = [slice(-x.shape[i], None) for i in range(len(s))] y[slices] = x return y def convolve(x, f): from numpy import fft, all sx = numpy.array(x.shape) sf = numpy.array(f.shape) if not all(sx >= sf): return convolve(f, x) y = fft.ifftn(fft.fftn(x) * fft.fftn(f, sx)).real slices = [slice(sf[i] - 1, sx[i]) for i in range(len(sf))] return y[slices] def correlate(x, y): from numpy import fft sx = numpy.array(x.shape) sy = numpy.array(y.shape) if (sx >= sy).sum(): slices = [slice(None, sx[i] - sy[i] + 1) for i in range(len(sx))] X = fft.fftn(x) Y = fft.fftn(zerofill(y, sx)) else: sf = sx + sy - 1 slices = [slice(None, sf[i]) for i in range(len(sf))] X = fft.fftn(x, sf) Y = fft.fftn(zerofill(y, sf), sf) return fft.ifftn(X.conjugate() * Y)[slices].real def gower_matrix(X): """ Gower, J.C. (1966). Some distance properties of latent root and vector methods used in multivariate analysis. Biometrika 53: 325-338 @param X: ensemble coordinates @type X: (m,n,k) numpy.array @return: symmetric dissimilarity matrix @rtype: (n,n) numpy.array """ X = numpy.asarray(X) B = sum(numpy.dot(x, x.T) for x in X) / float(len(X)) b = B.mean(1) bb = b.mean() return (B - numpy.add.outer(b, b)) + bb class MatrixInitError(Exception): pass class InvertibleMatrix(object): """ Matrix object which is intended to save time in MCMC sampling algorithms involving repeated integration of Hamiltonian equations of motion and frequent draws from multivariate normal distributions involving mass matrices as covariance matrices. It can be initialized either with the matrix one wants to use or its inverse. The main feature compared to standard numpy matrices / arrays is that it has also a property "inverse", which gives the inverse matrix. If the matrix (its inverse) is changed, the inverse (regular matrix) is calculated only when needed. This avoids costly matrix inversions. @param matrix: matrix-like object with whose values the Matrix object is supposed to hold @type matrix: invertible (n,n)-shaped numpy.ndarray @param inverse_matrix: matrix-like object with whose inverse the Matrix object is supposed to hold @type inverse_matrix: invertible (n,n)-shaped numpy.ndarray """ def __init__(self, matrix=None, inverse_matrix=None): if (matrix is None and inverse_matrix is None): raise MatrixInitError("At least one matrix argument has to be specified") self._matrix = None self._inverse_matrix = None self._matrix_updated = False self._inverse_matrix_updated = False self._is_unity_multiple = False if matrix is not None and inverse_matrix is not None: if type(matrix) != numpy.ndarray or type(inverse_matrix) != numpy.ndarray: raise TypeError("Arguments have to be of type numpy.ndarray!") matrix = matrix.copy() inverse_matrix = inverse_matrix.copy() self._check_equal_shape(matrix, inverse_matrix) self._matrix = matrix self._inverse_matrix = inverse_matrix self._is_unity_multiple = self._check_unity_multiple(self._matrix) self._matrix_updated = True self._inverse_matrix_updated = True else: if matrix is not None: if type(matrix) != numpy.ndarray: raise TypeError("Arguments have to be of type numpy.ndarray!") matrix = matrix.copy() self._check_square(matrix) self._matrix = matrix self._matrix_updated = True self._inverse_matrix_updated = False self._is_unity_multiple = self._check_unity_multiple(self._matrix) else: if type(inverse_matrix) != numpy.ndarray: raise TypeError("Arguments have to be of type numpy.ndarray!") inverse_matrix = inverse_matrix.copy() self._check_square(inverse_matrix) self._inverse_matrix = inverse_matrix self._matrix_updated = False self._inverse_matrix_updated = True self._is_unity_multiple = self._check_unity_multiple(self._inverse_matrix) def _check_diagonal(self, matrix): i, j = numpy.nonzero(matrix) return numpy.array_equal(i, j) def _check_unity_multiple(self, matrix): diagonal_elements_equal = numpy.all([matrix[i][i] == matrix[i+1][i+1] for i in range(len(matrix) - 1)]) return self._check_diagonal(matrix) and diagonal_elements_equal def _check_square(self, matrix): if matrix.shape[0] != matrix.shape[1]: raise ValueError("Matrix " + matrix.__name__ + " must be a square matrix!") def _check_equal_shape(self, matrix1, matrix2): if not numpy.all(matrix1.shape == matrix2.shape): raise ValueError("Matrices " + matrix1.__name__ + " and " + matrix2.__name__ + " must have equal shape!") def __getitem__(self, loc): if self._matrix_updated == False: if self.is_unity_multiple: self._matrix = numpy.diag(1. / self._inverse_matrix.diagonal()) else: self._matrix = numpy.linalg.inv(self._inverse_matrix) self._matrix_updated = True return self._matrix[loc] def __setitem__(self, i, value): if type(value) != numpy.ndarray: raise TypeError("Arguments have to be of type numpy.ndarray!") self._matrix[i] = numpy.array(value) self._matrix_updated = True self._inverse_matrix_updated = False self._is_unity_multiple = self._check_unity_multiple(self._matrix) def __array__(self, dtype=None): return self._matrix def __mul__(self, value): if type(value) in (float, int): v = float(value) if self._matrix_updated: return InvertibleMatrix(v * self._matrix) else: return InvertibleMatrix(inverse_matrix = self._inverse_matrix / v) else: raise ValueError("Only float and int are supported for multiplication!") __rmul__ = __mul__ def __truediv__(self, value): if type(value) in (float, int): v = float(value) if self._matrix_updated: return InvertibleMatrix(self._matrix / v) else: return InvertibleMatrix(inverse_matrix=self._inverse_matrix * v) else: raise ValueError("Only float and int are supported for division!") __div__ = __truediv__ def __imul__(self, value): if type(value) in (float, int): if self._matrix_updated: self._matrix *= float(value) self._deprecate_inverse_matrix() else: self._inverse_matrix /= float(value) self._inverse_matrix_updated = True self._deprecate_matrix() return self else: raise ValueError("Only float and int are supported for multiplication!") def __itruediv__(self, value): if type(value) in (float, int): if self._matrix_updated: self._matrix /= float(value) self._matrix_updated = True self._deprecate_inverse_matrix() else: self._inverse_matrix *= float(value) self._inverse_matrix_updated = True self._deprecate_matrix() return self else: raise ValueError("Only float and int are supported for division!") __idiv__ = __itruediv__ def __eq__(self, other): if self._matrix is not None and other._matrix is not None: return self._matrix == other._matrix if self._inverse_matrix is not None and other._inverse_matrix is not None: return self._inverse_matrix == other._inverse_matrix def __str__(self): if self._matrix is not None and self._inverse_matrix is not None: return "csb.numeric.InvertibleMatrix object holding the following numpy matrix:\n"\ +self._matrix.__str__() +"\n and its inverse:\n"+self._inverse_matrix.__str__() else: if self._matrix is None: return "csb.numeric.InvertibleMatrix object holding only the inverse matrix:\n"\ +self._inverse_matrix.__str__() else: return "csb.numeric.InvertibleMatrix object holding the matrix:\n"\ +self._matrix.__str__() def __len__(self): if self._matrix is not None: return len(self._matrix) else: return len(self._inverse_matrix) def _deprecate_matrix(self): self._matrix_updated = False def _deprecate_inverse_matrix(self): self._inverse_matrix_updated = False def _update_matrix(self, matrix=None): """ Updates the _matrix field given a new matrix or by setting it to the inverse of the _inverse_matrix field. @param matrix: matrix-like object which the Matrix object is supposed to represent @type matrix: (n,n)-shaped numpy.ndarray or list """ if matrix is None: self._matrix = numpy.linalg.inv(self._inverse_matrix) else: self._matrix = matrix self._matrix_updated = True self._deprecate_inverse_matrix() def _update_inverse_matrix(self, inverse=None): """ Updates the __inverse_matrix field given a new matrix or by setting it to the inverse of the _matrix field. @param inverse: matrix-like object which the Matrix object is supposed to represent @type inverse: (n,n)-shaped numpy.ndarray or list """ if inverse is None: if self.is_unity_multiple: self._inverse_matrix = numpy.diag(1. / self._matrix.diagonal()) else: self._inverse_matrix = numpy.linalg.inv(self._matrix) else: self._inverse_matrix = inverse self._inverse_matrix_updated = True @property def inverse(self): if self._inverse_matrix_updated == False: self._update_inverse_matrix() return self._inverse_matrix.copy() @inverse.setter def inverse(self, value): if type(value) != numpy.ndarray: raise TypeError("Arguments have to be of type numpy.ndarray!") self._check_equal_shape(value, self._matrix) self._update_inverse_matrix(numpy.array(value)) self._deprecate_matrix() self._is_unity_multiple = self._check_unity_multiple(self._inverse_matrix) @property def is_unity_multiple(self): """ This property can be used to save computation time when drawing from multivariate normal distributions with the covariance matrix given by an instance of this object. By probing this property, one can instead draw from normal distributions and rescale the samples afterwards to avoid costly matrix inversions """ return self._is_unity_multiple python-csb-1.2.3+dfsg.orig/csb/__init__.py0000666000000000000000000002250712266476630017065 0ustar rootroot""" CSB is a high-level, object-oriented library used to solve problems in the field of Computational Structural Biology. Introduction ============ The library is composed of a set of highly branched python packages (namespaces). Some of the packages are meant to be directly used by the clients (core library), while others are utility modules and take part in the development of the library: 1. Core class library -- object-oriented, granular, with an emphasis on design and clean interfaces. A Sequence is not a string, and a Structure is not a dict or list. Naming conventions matter. 2. Application framework -- executable console applications ("protocols"), which consume objects from the core library. The framework ensures that each CSB application is also reusable and can be instantiated as a regular python object without any ugly side effects (sys.exit() and friends). See L{csb.apps} for more details. 3. Test framework -- built on top of the standard unittest as a thin wrapping layer. Provides some sugar like transparent management of test data files, and modular test execution. L{csb.test} will give you all the details. The core library is roughly composed of: - bioinformatics API: L{csb.bio}, which includes stuff like L{csb.bio.io}, L{csb.bio.structure}, L{csb.bio.sequence}, L{csb.bio.hmm} - statistics API: L{csb.statistics}, L{csb.numeric} - utilities - L{csb.io}, L{csb.core} Getting started =============== Perhaps one of the most frequently used parts of the library is the L{csb.bio.structure} module, which provides the L{Structure}, L{Chain}, L{Residue} and L{Atom} objects. You could easily build a L{Structure} from scratch, but a far more common scenario is parsing a structure from a PDB file using one of the L{AbstractStructureParser}s. All bio IO objects, including the StructureParser factory, are defined in L{csb.bio.io} and sub-packages: >>> from csb.bio.io.wwpdb import StructureParser >>> p = StructureParser("/some/file/pdb1x80.ent") >>> s = p.parse_structure() >>> print(s) The last statement will return a L{csb.bio.structure.Structure} instance, which is a composite hierarchical object: >>> for chain_id in s.chains: chain = s.chains[chain_id] for residue in chain.residues: for atom_id in residue.atoms: atom = residue.atoms[atom_id] print(atom.vector) Some of the inner objects in this hierarchy behave just like dictionaries (but are not): >>> s.chains['A'] # access chain A by ID >>> s['A'] # the same Others behave like collections: >>> chain.residues[10] # 1-based access to the residues in the chain >>> chain[10] # 0-based, list-like access But all entities are iterable because they inherit the C{items} iterator from L{AbstractEntity}. The above loop can be shortened: >>> for chain in s.items: for residue in chain.items: for atom in residue.items: print(atom.vector) or even more: >>> from csb.bio.structure import Atom >>> for atom in s.components(klass=Atom): print(atom.vector) You may also be interested in extracting a sub-chain from this structure: >>> s.chains['B'].subregion(3, 20) # from positions 3 to 20, inclusive or modifying it in some way, for example, in order to append a new residue, try: >>> from csb.bio.structure import ProteinResidue >>> from csb.bio.sequence import ProteinAlphabet >>> residue = ProteinResidue(401, ProteinAlphabet.ALA) >>> s.chains['A'].residues.append(residue) Finally, you would probably want to save your structure back to a PDB file: >>> s.to_pdb('/some/file/name.pdb') Where to go from here ===================== If you want to dive into statistics, you could peek inside L{csb.statistics} and its sub-packages. For example, L{csb.statistics.pdf} contains a collection of L{probability density objects}, like L{Gaussian} or L{Gamma}. But chances are you would first like to try reading some files, so you could start exploring L{csb.bio.io} right now. As we have already seen, L{csb.bio.io.wwpdb} provides PDB L{Structure} parsers, for example L{csb.bio.io.wwpdb.RegularStructureParser} and L{csb.bio.io.wwpdb.LegacyStructureParser}. L{csb.bio.io.fasta} is all about reading FASTA L{Sequence}s and L{SequenceAlignment}s. Be sure to check out L{csb.bio.io.fasta.SequenceParser}, L{csb.bio.io.fasta.SequenceAlignmentReader} and L{csb.bio.io.fasta.StructureAlignmentFactory}. If you are working with HHpred (L{ProfileHMM}s, L{HHpredHit}s), then L{csb.bio.io.hhpred} is for you. This package provides L{csb.bio.io.hhpred.HHProfileParser} and L{csb.bio.io.hhpred.HHOutputParser}, which are used to read *.hhm and *.hhr files. Finally, if you want to make some nice plots with matplotlib, you may like the clean object-oriented interface of our L{Chart}. See L{csb.io.plots} and maybe also L{csb.io.tsv} to get started. Development =========== When contributing code to CSB, please take into account the following: 1. New features or bug fixes should always be accompanied by test cases. Also, always run the complete test suite before committing. For more details on this topic, see L{csb.test}. 2. The source code of CSB must be cross-platform and cross-interpreter compatible. L{csb.core} and L{csb.io} will give you all necessary details on how to use the CSB compatibility layer. License ======= CSB is open source and distributed under OSI-approved MIT license:: Copyright (c) 2012 Michael Habeck Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. """ __version__ = '1.2.3.617' class Version(object): """ CSB version number. """ def __init__(self): version = __version__.split('.') if not len(version) in (3, 4): raise ValueError(version) self._package = __name__ self._major = version[0] self._minor = version[1] self._micro = version[2] self._revision = None if len(version) == 4: self._revision = version[3] def __str__(self): return self.short def __repr__(self): return '{0.package} {0.full}'.format(self) @property def major(self): """ Major version (huge, incompatible changes) @rtype: int """ return int(self._major) @property def minor(self): """ Minor version (significant, but compatible changes) @rtype: int """ return int(self._minor) @property def micro(self): """ Micro version (bug fixes and small enhancements) @rtype: int """ return int(self._micro) @property def revision(self): """ Build number (exact repository revision number) @rtype: int """ try: return int(self._revision) except: return self._revision @property def short(self): """ Canonical three-part version number. """ return '{0.major}.{0.minor}.{0.micro}'.format(self) @property def full(self): """ Full version, including the repository revision number. """ return '{0.major}.{0.minor}.{0.micro}.{0.revision}'.format(self) @property def package(self): return self._package python-csb-1.2.3+dfsg.orig/csb/build.py0000666000000000000000000004661412266476572016437 0ustar rootroot""" CSB build related tools and programs. When executed as a program, this module will run the CSB Build Console and build the source tree it belongs to. The source tree is added at the B{beginning} of sys.path to make sure that all subsequent imports from the Test and Doc consoles will import the right thing (think of multiple CSB packages installed on the same server). Here is how to build, test and package the whole project:: $ hg clone https://hg.codeplex.com/csb CSB $ CSB/csb/build.py -o The Console can also be imported and instantiated as a regular Python class. In this case the Console again builds the source tree it is part of, but sys.path will remain intact. Therefore, the Console will assume that all modules currently in memory, as well as those that can be subsequently imported by the Console itself, belong to the same CSB package. @note: The CSB build services no longer support the option to build external source trees. @see: [CSB 0000038] """ from __future__ import print_function import os import sys import getopt import traceback import compileall if os.path.basename(__file__) == '__init__.py': PARENT = os.path.abspath(os.path.join(os.path.dirname(__file__), "..")) else: PARENT = os.path.abspath(os.path.dirname(__file__)) ROOT = 'csb' SOURCETREE = os.path.abspath(os.path.join(PARENT, "..")) if __name__ == '__main__': # make sure "import io" imports the built in module, not csb.io # io is required by tarfile for path in sys.path: if path.startswith(SOURCETREE): sys.path.remove(path) import io assert hasattr(io, 'BufferedIOBase') sys.path = [SOURCETREE] + sys.path """ It is now safe to import any modules """ import imp import shutil import tarfile import csb from abc import ABCMeta, abstractmethod from csb.io import Shell class BuildTypes(object): """ Enumeration of build types. """ SOURCE = 'source' BINARY = 'binary' _du = { SOURCE: 'sdist', BINARY: 'bdist' } @staticmethod def get(key): try: return BuildTypes._du[key] except KeyError: raise ValueError('Unhandled build type: {0}'.format(key)) class Console(object): """ CSB Build Bot. Run with -h for usage. @param output: build output directory @type output: str @param verbosity: verbosity level @type verbosity: int @note: The build console automatically detects and builds the csb package it belongs to. You cannot build a different source tree with it. See the module documentation for more info. """ PROGRAM = __file__ USAGE = r""" CSB Build Console: build, test and package the entire csb project. Usage: python {program} -o output [-v verbosity] [-t type] [-h] Options: -o output Build output directory -v verbosity Verbosity level, default is 1 -t type Build type: source - build source code distribution (default) binary - build executable -h, --help Display this help """ def __init__(self, output='.', verbosity=1, buildtype=BuildTypes.SOURCE): self._input = None self._output = None self._temp = None self._docs = None self._apidocs = None self._root = None self._verbosity = None self._type = buildtype self._dist = BuildTypes.get(buildtype) if os.path.join(SOURCETREE, ROOT) != PARENT: raise IOError('{0} must be a sub-package or sub-module of {1}'.format(__file__, ROOT)) self._input = SOURCETREE self._success = True self.output = output self.verbosity = verbosity @property def input(self): return self._input @property def output(self): return self._output @output.setter def output(self, value): #value = os.path.dirname(value) self._output = os.path.abspath(value) self._temp = os.path.join(self._output, 'build') self._docs = os.path.join(self._temp, 'docs') self._apidocs = os.path.join(self._docs, 'api') self._root = os.path.join(self._temp, ROOT) @property def verbosity(self): return self._verbosity @verbosity.setter def verbosity(self, value): self._verbosity = int(value) def build(self): """ Run the console. """ self.log('\n# Building package {0} from {1}\n'.format(ROOT, SOURCETREE)) self._init() v = self._revision() self._doc(v) self._test() self._compile() vn = self._package() if self._success: self.log('\n# Done ({0}).\n'.format(vn.full)) else: self.log('\n# Build failed.\n') def log(self, message, level=1, ending='\n'): if self._verbosity >= level: sys.stdout.write(message) sys.stdout.write(ending) sys.stdout.flush() def _init(self): """ Collect all required stuff in the output folder. """ self.log('# Preparing the file system...') if not os.path.exists(self._output): self.log('Creating output directory {0}'.format(self._output), level=2) os.mkdir(self._output) if os.path.exists(self._temp): self.log('Deleting existing temp directory {0}'.format(self._temp), level=2) shutil.rmtree(self._temp) self.log('Copying the source tree to temp directory {0}'.format(self._temp), level=2) shutil.copytree(self._input, self._temp) if os.path.exists(self._apidocs): self.log('Deleting existing API docs directory {0}'.format(self._apidocs), level=2) shutil.rmtree(self._apidocs) if not os.path.isdir(self._docs): self.log('Creating docs directory {0}'.format(self._docs), level=2) os.mkdir(self._docs) self.log('Creating API docs directory {0}'.format(self._apidocs), level=2) os.mkdir(self._apidocs) def _revision(self): """ Write the actual revision number to L{ROOT}.__version__ """ self.log('\n# Setting the most recent Revision Number...') root = os.path.join(self._root, '__init__.py') self.log('Retrieving revision number from {0}'.format(root), level=2) rh = MercurialHandler(root) revision = rh.read().revision self.log('Writing back revision number {0}'.format(revision), level=2) version = rh.write(revision, root) self.log(' This is {0}.__version__ {1}'.format(ROOT, version), level=1) csb.__version__ = version return version def _test(self): """ Run tests. Also make sure the current environment loads all modules from the input folder. """ import csb.test assert csb.test.__file__.startswith(self._input), 'csb.test not loaded from the input!' #@UndefinedVariable from csb.test import unittest newdata = os.path.join(self._temp, ROOT, 'test', 'data') csb.test.Config.setDefaultDataRoot(newdata) self.log('\n# Updating all test pickles in {0} if necessary...'.format(newdata), level=2) csb.test.Config().ensureDataConsistency() self.log('\n# Running the Test Console...') builder = csb.test.AnyTestBuilder() suite = builder.loadTests(ROOT + '.test.cases.*') runner = unittest.TextTestRunner(stream=sys.stderr, verbosity=self.verbosity) result = runner.run(suite) if result.wasSuccessful(): self.log('\n Passed all unit tests') else: self.log('\n DID NOT PASS: The build might be broken') def _doc(self, version): """ Build documentation in the output folder. """ self.log('\n# Generating API documentation...') try: import epydoc.cli except ImportError: self.log('\n Skipped: epydoc is missing') return self.log('\n# Emulating ARGV for the Doc Builder...', level=2) argv = sys.argv sys.argv = ['epydoc', '--html', '-o', self._apidocs, '--name', '{0} v{1}'.format(ROOT.upper(), version), '--no-private', '--introspect-only', '--exclude', 'csb.test.cases', '--css', os.path.join(self._temp, 'epydoc.css'), '--fail-on-error', '--fail-on-warning', '--fail-on-docstring-warning', self._root] if self._verbosity > 0: sys.argv.append('-v') try: epydoc.cli.cli() sys.exit(0) except SystemExit as ex: if ex.code is 0: self.log('\n Passed all doc tests') else: if ex.code == 2: self.log('\n DID NOT PASS: The docs might be broken') else: self.log('\n FAIL: Epydoc returned "#{0.code}: {0}"'.format(ex)) self._success = False self.log('\n# Restoring the previous ARGV...', level=2) sys.argv = argv def _compile(self): """ Byte-compile all modules and packages. """ self.log('\n# Byte-compiling all *.py files...') quiet = self.verbosity <= 1 valid = compileall.compile_dir(self._root, quiet=quiet, force=True) if not valid: self.log('\n FAIL: Compilation error(s)\n') self._success = False def _package(self): """ Make package. """ self.log('\n# Configuring CWD and ARGV for the Setup...', level=2) cwd = os.curdir os.chdir(self._temp) if self._verbosity > 1: verbosity = '-v' else: verbosity = '-q' argv = sys.argv sys.argv = ['setup.py', verbosity, self._dist, '-d', self._output] self.log('\n# Building {0} distribution...'.format(self._type)) try: setup = imp.load_source('setupcsb', 'setup.py') d = setup.build() version = setup.VERSION package = d.dist_files[0][2] if self._type == BuildTypes.BINARY: self._strip_source(package) except SystemExit as ex: if ex.code is not 0: self.log('\n FAIL: Setup returned: \n\n{0}\n'.format(ex)) self._success = False package = 'FAIL' self.log('\n# Restoring the previous CWD and ARGV...', level=2) os.chdir(cwd) sys.argv = argv self.log(' Packaged ' + package) return version def _strip_source(self, package, source='*.py'): """ Delete plain text source code files from the package. """ cwd = os.getcwd() try: tmp = os.path.join(self.output, 'tmp') os.mkdir(tmp) self.log('\n# Entering {1} in order to delete .py files from {0}...'.format(package, tmp), level=2) os.chdir(tmp) oldtar = tarfile.open(package, mode='r:gz') oldtar.extractall(tmp) oldtar.close() newtar = tarfile.open(package, mode='w:gz') try: for i in os.walk('.'): for fn in i[2]: if fn.endswith('.py'): module = os.path.join(i[0], fn); if not os.path.isfile(module.replace('.py', '.pyc')): raise ValueError('Missing bytecode for module {0}'.format(module)) else: os.remove(os.path.join(i[0], fn)) for i in os.listdir('.'): newtar.add(i) finally: newtar.close() finally: self.log('\n# Restoring the previous CWD...', level=2) os.chdir(cwd) if os.path.exists(tmp): shutil.rmtree(tmp) @staticmethod def exit(message=None, code=0, usage=True): if message: print(message) if usage: print(Console.USAGE.format(program=Console.PROGRAM)) sys.exit(code) @staticmethod def run(argv=None): if argv is None: argv = sys.argv[1:] output = None verb = 1 buildtype = BuildTypes.SOURCE try: options, dummy = getopt.getopt(argv, 'o:v:t:h', ['output=', 'verbosity=', 'type=', 'help']) for option, value in options: if option in('-h', '--help'): Console.exit(message=None, code=0) if option in('-o', '--output'): if not os.path.isdir(value): Console.exit(message='E: Output directory not found "{0}".'.format(value), code=3) output = value if option in('-v', '--verbosity'): try: verb = int(value) except ValueError: Console.exit(message='E: Verbosity must be an integer.', code=4) if option in('-t', '--type'): if value not in [BuildTypes.SOURCE, BuildTypes.BINARY]: Console.exit(message='E: Invalid build type "{0}".'.format(value), code=5) buildtype = value except getopt.GetoptError as oe: Console.exit(message='E: ' + str(oe), code=1) if not output: Console.exit(code=1, usage=True) else: try: Console(output, verbosity=verb, buildtype=buildtype).build() except Exception as ex: msg = 'Unexpected Error: {0}\n\n{1}'.format(ex, traceback.format_exc()) Console.exit(message=msg, code=99, usage=False) class RevisionError(RuntimeError): def __init__(self, msg, code, cmd): super(RevisionError, self).__init__(msg) self.code = code self.cmd = cmd class RevisionHandler(object): """ Determines the current repository revision number of a working copy. @param path: a local checkout path to be examined @type path: str @param sc: name of the source control program @type sc: str """ def __init__(self, path, sc): self._path = None self._sc = None if os.path.exists(path): self._path = path else: raise IOError('Path not found: {0}'.format(path)) if Shell.run([sc, 'help']).code is 0: self._sc = sc else: raise RevisionError('Source control binary probe failed', None, None) @property def path(self): return self._path @property def sc(self): return self._sc @abstractmethod def read(self): """ Return the current revision information. @rtype: L{RevisionInfo} """ pass def write(self, revision, sourcefile): """ Finalize the __version__ = major.minor.micro.{revision} tag. Overwrite C{sourcefile} in place by substituting the {revision} macro. @param revision: revision number to write to the source file. @type revision: int @param sourcefile: python source file with a __version__ tag, typically "csb/__init__.py" @type sourcefile: str @return: sourcefile.__version__ """ content = open(sourcefile).readlines() with open(sourcefile, 'w') as src: for line in content: if line.startswith('__version__'): src.write(line.format(revision=revision)) else: src.write(line) self._delcache(sourcefile) return imp.load_source('____source', sourcefile).__version__ def _run(self, cmd): si = Shell.run(cmd) if si.code > 0: raise RevisionError('SC failed ({0.code}): {0.stderr}'.format(si), si.code, si.cmd) return si.stdout.splitlines() def _delcache(self, sourcefile): compiled = os.path.splitext(sourcefile)[0] + '.pyc' if os.path.isfile(compiled): os.remove(compiled) pycache = os.path.join(os.path.dirname(compiled), '__pycache__') if os.path.isdir(pycache): shutil.rmtree(pycache) class SubversionHandler(RevisionHandler): def __init__(self, path, sc='svn'): super(SubversionHandler, self).__init__(path, sc) def read(self): cmd = '{0.sc} info {0.path} -R'.format(self) maxrevision = None for line in self._run(cmd): if line.startswith('Revision:'): rev = int(line[9:] .strip()) if rev > maxrevision: maxrevision = rev if maxrevision is None: raise RevisionError('No revision number found', code=0, cmd=cmd) return RevisionInfo(self.path, maxrevision) class MercurialHandler(RevisionHandler): def __init__(self, path, sc='hg'): if os.path.isfile(path): path = os.path.dirname(path) super(MercurialHandler, self).__init__(path, sc) def read(self): wd = os.getcwd() os.chdir(self.path) try: cmd = '{0.sc} log -r tip'.format(self) revision = None changeset = '' for line in self._run(cmd): if line.startswith('changeset:'): items = line[10:].split(':') revision = int(items[0]) changeset = items[1].strip() break if revision is None: raise RevisionError('No revision number found', code=0, cmd=cmd) return RevisionInfo(self.path, revision, changeset) finally: os.chdir(wd) class RevisionInfo(object): def __init__(self, item, revision, id=None): self.item = item self.revision = revision self.id = id def main(): Console.run() if __name__ == '__main__': main() python-csb-1.2.3+dfsg.orig/csb/apps/0000755000000000000000000000000012300362004015657 5ustar rootrootpython-csb-1.2.3+dfsg.orig/csb/apps/bfite.py0000666000000000000000000000721612266476572017367 0ustar rootroot""" Python application for robust structure superposition of an ensemble of structures. bfite models non-rigid displacements in protein ensembles with outlier-tolerant probability distributions. """ import numpy import csb.apps import csb.bio.structure from csb.bio.io.wwpdb import LegacyStructureParser from csb.bio.utils import average_structure, fit, wfit from csb.statistics.scalemixture import ScaleMixture, GammaPrior class ExitCodes(csb.apps.ExitCodes): IO_ERROR = 2 class AppRunner(csb.apps.AppRunner): @property def target(self): return BFitApp def command_line(self): cmd = csb.apps.ArgHandler(self.program, __doc__) # Input structures cmd.add_positional_argument('pdb', str, 'full path to the ensemble') # Optional arguments cmd.add_scalar_option('chain', 'c', str, 'Chain', default='A') cmd.add_scalar_option('scalemixture', 's', str, 'Scale mixture distribution', default='student', choices=['student', 'k']) cmd.add_scalar_option('alignment', 'a', str, 'Alignment in fasta format defining equivalent positions\n' + 'Assumes that chain1 is the first sequence of ' + 'the alignment and chain2 the second sequence') cmd.add_scalar_option('outfile', 'o', str, 'file to which the rotated second ' + 'structure will be written', default='bfit.pdb') cmd.add_scalar_option('niter', 'n', int, 'Number of optimization steps', default=200) return cmd class BFitApp(csb.apps.Application): """ Python application for robust structure superposition of two protein structures """ def main(self): try: parser = LegacyStructureParser(self.args.pdb) models = parser.models() except IOError as e: self.exit('PDB file parsing failed\n' + str(e.value), ExitCodes.IO_ERROR) if len(models) < 2: self.exit('PDB file contains only one model', ExitCodes.USAGE_ERROR) ensemble = parser.parse_models(models) X = numpy.array([model[self.args.chain].get_coordinates(['CA'], True) for model in ensemble]) x_mu = average_structure(X) #n = X.shape[1] m = X.shape[0] R = numpy.zeros((m, 3, 3)) t = numpy.ones((m, 3)) prior = GammaPrior() mixture = ScaleMixture(scales=X.shape[1], prior=prior, d=3) for i in range(m): R[i, :, :], t[i, :] = fit(x_mu, X[i]) # gibbs sampling cycle for j in range(self.args.niter): # apply rotation data = numpy.array([numpy.sum((x_mu - numpy.dot(X[i], numpy.transpose(R[i])) - t[i]) ** 2, -1) ** 0.5 for i in range(m)]).T # sample scales mixture.estimate(data) # sample rotations for i in range(m): R[i, :, :], t[i, :] = wfit(x_mu, X[i], mixture.scales) out_ensemble = csb.bio.structure.Ensemble() for i, model in enumerate(ensemble): model.transform(R[i], t[i]) out_ensemble.models.append(model) out_ensemble.to_pdb(self.args.outfile) def main(): AppRunner().run() if __name__ == '__main__': main()python-csb-1.2.3+dfsg.orig/csb/apps/hhfrag.py0000666000000000000000000005041412266476572017533 0ustar rootroot""" HHfrag: build a dynamic variable-length fragment library for protein structure prediction with Rosetta AbInitio. """ import os import multiprocessing import csb.apps import csb.apps.hhsearch as hhsearch import csb.bio.io.hhpred import csb.bio.fragments import csb.bio.fragments.rosetta as rosetta import csb.bio.structure import csb.io.tsv import csb.core class ExitCodes(csb.apps.ExitCodes): IO_ERROR = 2 INVALID_DATA = 3 HHSEARCH_FAILURE = 4 NO_OUTPUT = 5 class AppRunner(csb.apps.AppRunner): @property def target(self): return HHfragApp def command_line(self): cmd = csb.apps.ArgHandler(self.program, __doc__) cpu = multiprocessing.cpu_count() cmd.add_scalar_option('hhsearch', 'H', str, 'path to the HHsearch executable', default='hhsearch') cmd.add_scalar_option('database', 'd', str, 'database directory (containing PDBS25.hhm)', required=True) cmd.add_scalar_option('min', 'm', int, 'minimum query segment length', default=6) cmd.add_scalar_option('max', 'M', int, 'maximum query segment length', default=21) cmd.add_scalar_option('step', 's', int, 'query segmentation step', default=3) cmd.add_scalar_option('cpu', 'c', int, 'maximum degree of parallelism', default=cpu) cmd.add_scalar_option('gap-filling', 'g', str, 'path to a fragment file (e.g. CSfrag or Rosetta NNmake), which will be used ' 'to complement low-confidence regions (when specified, a hybrid fragment library be produced)') cmd.add_scalar_option('filtered-filling', 'F', str, 'path to a filtered fragment file (e.g. filtered CSfrag-ments), which will ' 'be mixed with the HHfrag-set and then filtered, resulting in a double-filtered library') cmd.add_boolean_option('filtered-map', 'f', 'make an additional filtered fragment map of centroids and predict torsion angles', default=False) cmd.add_boolean_option('c-alpha', None, 'include also C-alpha vectors in the output', default=False) cmd.add_scalar_option('confidence-threshold', 't', float, 'confidence threshold for gap filling', default=0.7) cmd.add_scalar_option('verbosity', 'v', int, 'verbosity level', default=2) cmd.add_scalar_option('output', 'o', str, 'output directory', default='.') cmd.add_positional_argument('QUERY', str, 'query profile HMM (e.g. created with csb.apps.buildhmm)') return cmd class HHfragApp(csb.apps.Application): def main(self): if not os.path.isdir(self.args.output): HHfragApp.exit('Output directory does not exist', code=ExitCodes.INVALID_DATA, usage=True) if self.args.c_alpha: builder = rosetta.ExtendedOutputBuilder else: builder = rosetta.OutputBuilder try: hhf = HHfrag(self.args.QUERY, self.args.hhsearch, self.args.database, logger=self) output = os.path.join(self.args.output, hhf.query.id) hhf.slice_query(self.args.min, self.args.max, self.args.step, self.args.cpu) frags = hhf.extract_fragments() if len(frags) == 0: HHfragApp.exit('No fragments found!', code=ExitCodes.NO_OUTPUT) fragmap = hhf.build_fragment_map() fragmap.dump(output + '.hhfrags.09', builder) if self.args.filtered_map: fragmap, events = hhf.build_filtered_map() fragmap.dump(output + '.filtered.09', builder) tsv = PredictionBuilder.create(events).product tsv.dump(output + '.centroids.tsv') if self.args.filtered_filling: fragmap, events = hhf.build_hybrid_filtered_map(self.args.filtered_filling) fragmap.dump(output + '.hybrid.filtered.09', builder) tsv = PredictionBuilder.create(events).product tsv.dump(output + '.hybrid.centroids.tsv') if self.args.gap_filling: fragmap = hhf.build_combined_map(self.args.gap_filling, self.args.confidence_threshold) fragmap.dump(output + '.complemented.09', builder) self.log('\nDONE.') except ArgumentIOError as ae: HHfragApp.exit(str(ae), code=ExitCodes.IO_ERROR) except ArgumentError as ae: HHfragApp.exit(str(ae), code=ExitCodes.INVALID_DATA) except csb.io.InvalidCommandError as ose: msg = '{0!s}: {0.program}'.format(ose) HHfragApp.exit(msg, ExitCodes.IO_ERROR) except csb.bio.io.hhpred.HHProfileFormatError as hfe: msg = 'Corrupt HMM: {0!s}'.format(hfe) HHfragApp.exit(msg, code=ExitCodes.INVALID_DATA) except csb.io.ProcessError as pe: message = 'Bad exit code from HHsearch: #{0.code}.\nSTDERR: {0.stderr}\nSTDOUT: {0.stdout}'.format(pe.context) HHfragApp.exit(message, ExitCodes.HHSEARCH_FAILURE) def log(self, message, ending='\n', level=1): if level <= self.args.verbosity: super(HHfragApp, self).log(message, ending) class ArgumentError(ValueError): pass class ArgumentIOError(ArgumentError): pass class InvalidOperationError(ValueError): pass class HHfrag(object): """ The HHfrag dynamic fragment detection protocol. @param query: query HMM path and file name @type query: str @param binary: the HHsearch binary @type binary: str @param database: path to the PDBS25 directory @type database: str @param logger: logging client (needs to have a C{log} method) @type logger: L{Application} """ PDBS = 'pdbs25.hhm' def __init__(self, query, binary, database, logger=None): try: self._query = csb.bio.io.HHProfileParser(query).parse() except IOError as io: raise ArgumentIOError(str(io)) self._hsqs = None self._matches = None self._app = logger self._database = None self._pdbs25 = None self._aligner = None self.database = database self.aligner = hhsearch.HHsearch(binary, self.pdbs25, cpu=2) if self.query.layers.length < 1: raise ArgumentError("Zero-length sequence profile") @property def query(self): return self._query @property def pdbs25(self): return self._pdbs25 @property def database(self): return self._database @database.setter def database(self, value): database = value pdbs25 = os.path.join(value, HHfrag.PDBS) if not os.path.isfile(pdbs25): raise ArgumentError('PDBS25 not found here: ' + pdbs25) self._database = database self._pdbs25 = pdbs25 @property def aligner(self): return self._aligner @aligner.setter def aligner(self, value): if hasattr(value, 'run') and hasattr(value, 'runmany'): self._aligner = value else: raise TypeError(value) def log(self, *a, **ka): if self._app: self._app.log(*a, **ka) def slice_query(self, min=6, max=21, step=3, cpu=None): """ Run the query slicer and collect the optimal query segments. @param min: min segment length @type min: int @param max: max segment length @type max: int @param step: slicing step @type step: int @param cpu: degree of parallelism @type cpu: int @rtype: tuple of L{SliceContext} """ if not 0 < min <= max: raise ArgumentError('min and max must be positive numbers, with max >= min') if not 0 < step: raise ArgumentError('step must be positive number') self.log('\n# Processing profile HMM "{0}"...'.format(self.query.id)) self.log('', level=2) qp = self.query hsqs = [] if not cpu: cpu = max - min + 1 for start in range(1, qp.layers.length - min + 1 + 1, step): self.log('{0:3}. '.format(start), ending='', level=1) probes = [] for end in range(start + min - 1, start + max): if end > qp.layers.length: break context = SliceContext(qp.segment(start, end), start, end) probes.append(context) probes = self.aligner.runmany(probes, workers=cpu) probes.sort() if len(probes) > 0: rep = probes[-1] hsqs.append(rep) self.log('{0.start:3} {0.end:3} ({0.length:2} aa) {0.recurrence:3} hits'.format(rep), level=1) else: self.log(' no hits', level=1) self._hsqs = hsqs return tuple(hsqs) def extract_fragments(self): """ Extract all matching fragment instances, given the list of optimal query slices, generated during the first stage. @rtype: tuple of L{Assignment}s """ if self._hsqs is None: self.slice_query() self.log('\n# Extracting fragments...') fragments = [] for si in self._hsqs: self.log('\nSEGMENT: {0.start:3} {0.end:3} ({0.recurrence})'.format(si), level=2) for hit in si.hits: cn = 0 for chunk in hit.alignment.segments: chunk.qstart = chunk.qstart + si.start - 1 chunk.qend = chunk.qend + si.start - 1 cn += 1 self.log(' {0.id:5} L{0.qstart:3} {0.qend:3} {0.length:2}aa P:{0.probability:5.3f}'.format(chunk), ending='', level=2) sourcefile = os.path.join(self.database, hit.id + '.pdb') if not os.path.isfile(sourcefile): self.log(' missing', level=2) continue source = csb.bio.io.StructureParser(sourcefile).parse().first_chain assert hit.id[-1] == source.id source.compute_torsion() try: fragment = csb.bio.fragments.Assignment(source, chunk.start, chunk.end, chunk.qstart, chunk.qend, probability=chunk.probability) fragments.append(fragment) if cn > 1: self.log(' (chunk #{0})'.format(cn), level=2) else: self.log('', level=2) except csb.bio.structure.Broken3DStructureError: self.log(' corrupt', level=2) continue self._matches = fragments return tuple(fragments) def _plot_lengths(self): self.log('\n {0} ungapped assignments'.format(len(self._matches))) self.log('', level=2) histogram = {} for f in self._matches: histogram[f.length] = histogram.get(f.length, 0) + 1 for length in sorted(histogram): percent = histogram[length] * 100.0 / len(self._matches) bar = '{0:3} |{1} {2:5.1f}%'.format(length, 'o' * int(percent), percent) self.log(bar, level=2) def build_fragment_map(self): """ Build a full Rosetta fragset. @rtype: L{RosettaFragmentMap} """ if self._matches is None: self.extract_fragments() self.log('\n# Building dynamic fragment map...') self._plot_lengths() target = csb.bio.fragments.Target.from_profile(self.query) target.assignall(self._matches) factory = csb.bio.fragments.RosettaFragsetFactory() return factory.make_fragset(target) def _filter_event_handler(self, ri): if ri.gap is True or ri.confident is False: self.log('{0.rank:3}. {0.confidence:5.3f} {0.count:3}'.format(ri), level=2) else: phi = PredictionBuilder.format_angle(ri.torsion.phi) psi = PredictionBuilder.format_angle(ri.torsion.psi) omega = PredictionBuilder.format_angle(ri.torsion.omega) pred = "{0.source_id:5} {0.start:3} {0.end:3} {1} {2} {3}".format(ri.rep, phi, psi, omega) self.log('{0.rank:3}. {0.confidence:5.3f} {0.count:3} {1}'.format(ri, pred), level=2) def build_filtered_map(self): """ Build a filtered fragset of centroids. @return: filtered fragset and a list of residue-wise predictions (centroid and torsion angles) @rtype: L{RosettaFragmentMap}, list of L{ResidueEventInfo} """ if self._matches is None: self.extract_fragments() self.log('\n# Building filtered map...') self.log('\n Confidence Recurrence Representative Phi Psi Omega', level=2) events = [] def logger(ri): events.append(ri) self._filter_event_handler(ri) target = csb.bio.fragments.Target.from_profile(self.query) target.assignall(self._matches) factory = csb.bio.fragments.RosettaFragsetFactory() fragset = factory.make_filtered(target, extend=True, callback=logger) return fragset, events def _merge_event_handler(self, ri): marked = "" if ri.gap is True or ri.confident is False: marked = "*" self.log('{0.rank:3}. {0.confidence:5.3f} {0.count:3} {1:>3}'.format(ri, marked), level=2) def build_combined_map(self, fragfile, threshold=0.7, top=25): """ Build a hybrid map, where low-confidence regions are complemented with the specified filling. @param threshold: confidence threshold @type threshold: float @param fragfile: filling fragset (Rosetta fragment file) @type fragfile: str @return: filtered fragset and a list of residue-wise predictions (centroid and torsion angles) @rtype: L{RosettaFragmentMap}, list of L{ResidueEventInfo} """ if self._matches is None: self.extract_fragments() self.log('\n# Building complemented map...') try: filling = rosetta.RosettaFragmentMap.read(fragfile, top=top) except IOError as io: raise ArgumentIOError(str(io)) self.log('\n {0} supplementary fragments loaded'.format(filling.size)) self.log(' Confidence Recurrence Fill?', level=2) target = csb.bio.fragments.Target.from_profile(self.query) target.assignall(self._matches) factory = csb.bio.fragments.RosettaFragsetFactory() return factory.make_combined(target, filling, threshold=threshold, callback=self._merge_event_handler) def build_hybrid_filtered_map(self, fragfile): """ Mix the fragset with the specified (filtered)filling and then filter the mixture. If the filling is a filtered CSfrag library, this will produce a double-filtered map. @param fragfile: filtered filling (filtered CSfrag fragment file) @type fragfile: str @rtype: L{RosettaFragmentMap} """ if self._matches is None: self.extract_fragments() self.log('\n# Building hybrid filtered map...') filling = [] events = [] def logger(ri): events.append(ri) self._filter_event_handler(ri) try: db = csb.bio.io.wwpdb.FileSystemStructureProvider(self.database) for f in rosetta.RosettaFragmentMap.read(fragfile): filling.append(csb.bio.fragments.Assignment.from_fragment(f, db)) except IOError as io: raise ArgumentIOError(str(io)) except csb.bio.io.wwpdb.StructureNotFoundError as sne: msg = "{0} is not a PDBS25-derived fragset (template {1} not found)" raise ArgumentIOError(msg.format(fragfile, str(sne))) self.log('\n {0} supplementary fragments loaded'.format(len(filling))) self.log('\n Confidence Recurrence Representative Phi Psi Omega', level=2) if len(filling) > self.query.layers.length: msg = "{0} does not look like a filtered fragset (too many centroids)" raise ArgumentError(msg.format(fragfile)) target = csb.bio.fragments.Target.from_profile(self.query) target.assignall(self._matches) target.assignall(filling) factory = csb.bio.fragments.RosettaFragsetFactory() fragset = factory.make_filtered(target, extend=False, callback=logger) return fragset, events class SliceContext(hhsearch.Context): def __init__(self, segment, start, end): self.start = start self.end = end if not isinstance(segment, csb.core.string): segment = segment.to_hmm(convert_scores=True) super(SliceContext, self).__init__(segment) @property def length(self): return self.end - self.start + 1 @property def hits(self): return self.result @property def recurrence(self): return len(self.result) def __lt__(self, other): if self.recurrence == other.recurrence: return self.length < other.length else: return self.recurrence < other.recurrence class PredictionBuilder(object): HEADER = "rank:int residue:str confidence:float centroid:str phi:float psi:float omega:float" @staticmethod def format_angle(angle): """ @param angle: torsion angle value @type angle: float """ if angle is None: return '{0:>6}'.format("-") else: return '{0:6.1f}'.format(angle) @staticmethod def create(ri): """ @param ri: all predictions @type ri: list of L{ResidueEventInfo} """ builder = PredictionBuilder() builder.addall(ri) return builder def __init__(self): self._tsv = csb.io.tsv.Table(PredictionBuilder.HEADER) @property def product(self): """ @rtype: L{Table} """ return self._tsv def add(self, ri): """ @param ri: single residue prediction @type ri: L{ResidueEventInfo} """ row = [ri.rank, repr(ri.type), ri.confidence] if ri.rep: row.append(ri.rep.id) row.append(ri.torsion.phi) row.append(ri.torsion.psi) row.append(ri.torsion.omega) else: row.extend([None] * 4) self.product.insert(row) def addall(self, ri): """ @param ri: all predictions @type ri: list of L{ResidueEventInfo} """ ri = list(ri) ri.sort(key=lambda i: i.rank) for i in ri: self.add(i) def main(): AppRunner().run() if __name__ == '__main__': main()python-csb-1.2.3+dfsg.orig/csb/apps/bfit.py0000666000000000000000000000756612266476572017232 0ustar rootroot""" Python application for robust structure superposition of two structures. bfit models non-rigid displacements in protein ensembles with outlier-tolerant probability distributions. """ import numpy import csb.apps import csb.bio.utils from csb.bio.io.wwpdb import LegacyStructureParser from csb.bio.sequence import SequenceAlignment class ExitCodes(csb.apps.ExitCodes): IO_ERROR = 2 INPUT_ERROR = 3 class AppRunner(csb.apps.AppRunner): @property def target(self): return BFitApp def command_line(self): cmd = csb.apps.ArgHandler(self.program, __doc__) # Input structures cmd.add_positional_argument('pdb1', str, 'full path to the first structure') cmd.add_positional_argument('pdb2', str, 'full path to the second structure') # Optional arguments cmd.add_scalar_option('chain1', 'c', str, 'Chain of the first structure', default='A') cmd.add_scalar_option('chain2', 'd', str, 'Chain of the second structure', default='A') cmd.add_scalar_option('scalemixture', 's', str, 'Scale mixture distribution', default='student', choices=['student', 'k']) cmd.add_scalar_option('alignment', 'a', str, 'Alignment in fasta format defining equivalent positions\n' + 'Assumes that chain1 is the first sequence of ' + 'the alignment and chain2 the second sequence') cmd.add_scalar_option('outfile', 'o', str, 'file to which the rotated second ' + 'structure will be written', default='bfit.pdb') cmd.add_scalar_option('niter', 'n', int, 'Number of optimization steps', default=200) cmd.add_boolean_option('em', None, 'Use the EM algorithm for optimsation', default = False) return cmd class BFitApp(csb.apps.Application): """ Python application for robust structure superposition of two protein structures """ def main(self): try: parser = LegacyStructureParser(self.args.pdb1) r = parser.parse() parser = LegacyStructureParser(self.args.pdb2) m = parser.parse() except IOError as e: self.exit('PDB file parsing failed\n' + str(e.value), ExitCodes.IO_ERROR) X = numpy.array(r[self.args.chain1].get_coordinates(['CA'], True)) Y = numpy.array(m[self.args.chain2].get_coordinates(['CA'], True)) if self.args.alignment is not None: align = SequenceAlignment.parse(file(self.args.alignment).read()) align = align[:2, :] matches = [] for i in range(1, align.length + 1): if not align.gap_at(i): matches.append([align.columns[i][0].rank - 1, align.columns[i][1].rank - 1]) matches = numpy.array(matches) X = X[matches[:, 0], :] Y = Y[matches[:, 1], :] if len(X) != len(Y): self.exit('Structures are of different lengths,' + ' please specify an alignment', ExitCodes.INPUT_ERROR) R, t = csb.bio.utils.bfit(X, Y, self.args.niter, self.args.scalemixture, self.args.em) m.transform(R, t) m.to_pdb(self.args.outfile) def main(): AppRunner().run() if __name__ == '__main__': main() python-csb-1.2.3+dfsg.orig/csb/apps/helloworld.py0000666000000000000000000000227112266476572020445 0ustar rootroot""" This is a CSB HelloWorld dummy application. """ import sys import csb.apps class ExitCodes(csb.apps.ExitCodes): BAD_TEXT = 4 class AppRunner(csb.apps.AppRunner): @property def target(self): return HelloWorldApp def command_line(self): text = "Hello World" cmd = csb.apps.ArgHandler(self.program, 'This program prints "Hello World".') cmd.add_scalar_option('text', 't', str, 'The text to print', default=text) cmd.add_boolean_option('upper', 'u', 'Print in upper case', default=False) return cmd def initapp(self, args): app = self.target if len(args.text) < 3: app.exit("Enter at least a few words", code=ExitCodes.BAD_TEXT, usage=True) return app(args) class HelloWorldApp(csb.apps.Application): def main(self): if self.args.upper: text = self.args.text.upper() else: text = self.args.text self.log(text) self.log('HW: done.') def main(): AppRunner(sys.argv).run() if __name__ == '__main__': main() python-csb-1.2.3+dfsg.orig/csb/apps/buildhmm.py0000666000000000000000000002463412266476572020102 0ustar rootroot""" Build an HMM from a FASTA sequence. This program is a proxy to hhblits/addss.pl and hhmake from the HHpred package. @note: assuming you have the full HHpred package installed and configured. """ import os import abc import csb.apps import csb.core import csb.io from csb.bio.io.wwpdb import StructureParser from csb.bio.io.hhpred import HHProfileParser from csb.bio.io.fasta import FASTAOutputBuilder from csb.bio.sequence import ChainSequence class ExitCodes(csb.apps.ExitCodes): IO_ERROR = 2 INVALID_DATA = 3 EXT_TOOL_FAILURE = 4 class AppRunner(csb.apps.AppRunner): @property def target(self): return BuildProfileApp def command_line(self): cmd = csb.apps.ArgHandler(self.program, __doc__) cmd.add_scalar_option('query-id', 'q', str, 'ID of the query, in PDB-like format (accessionCHAIN).' 'Used for naming the output files. Also, if the input is a PDB file with ' 'multiple chains, CHAIN is used to pull the required chain from the file.', required=True) cmd.add_scalar_option('tk-root', 't', str, 'path to the ToolkitRoot folder in your HHsuite setup', default='/ebio/abt1_toolkit/share/wye') cmd.add_scalar_option('database', 'd', str, 'custom HHblits database; if not defined, toolkit\'s unirpto20 will be used', default=None) cmd.add_scalar_option('tk-config', 'c', str, 'path to a folder containing custom HHsuite configs (e.g. HHPaths.pm)', default='.') cmd.add_scalar_option('cpu', None, int, 'maximum degree of parallelism', default=1) cmd.add_boolean_option('no-ss', None, 'do not include secondary structure', default=False) cmd.add_boolean_option('no-pseudo', None, 'do not add emission and transition pseudocounts', default=False) cmd.add_boolean_option('no-calibration', None, 'do not calibrate the profile', default=False) cmd.add_positional_argument('query', str, 'input sequence (FASTA or PDB file)') return cmd class BuildProfileApp(csb.apps.Application): def main(self): if os.path.isfile(self.args.query_id + '.hhm'): BuildProfileApp.exit('# Profile "{0}" already exists, skipping'.format(self.args.query_id), ExitCodes.CLEAN) try: self.log('# Building profile HMM for {0}...'.format(self.args.query)) pb = ProfileBuilder.create(self.args.query, self.args.query_id, self.args.database, self.args.tk_root, self.args.tk_config, pseudo=not self.args.no_pseudo, ss=not self.args.no_ss, cpu=self.args.cpu) pb.build_alignment() pb.make_hmm() if not self.args.no_calibration: pb.calibrate_hmm() except BuildArgError as ae: BuildProfileApp.exit(str(ae), ExitCodes.INVALID_DATA) except BuildIOError as ioe: BuildProfileApp.exit(str(ioe), ExitCodes.IO_ERROR) except csb.io.InvalidCommandError as ose: msg = '{0!s}: {0.cmd}'.format(ose) BuildProfileApp.exit(msg, ExitCodes.IO_ERROR) except NoOutputError as noe: msg = 'Expected file {0} not produced by: {1.cmd}.\nSTDERR: {1.stderr}\nSTDOUT: {1.stdout}'.format(noe.expected, noe.context) BuildProfileApp.exit(msg, ExitCodes.EXT_TOOL_FAILURE) except csb.io.ProcessError as pe: msg = 'Bad exit code #{0.code} from: {0.cmd}.\nSTDERR: {0.stderr}\nSTDOUT: {0.stdout}'.format(pe.context) BuildProfileApp.exit(msg, ExitCodes.EXT_TOOL_FAILURE) self.log(' successfully created profile "{0}"'.format(self.args.query_id)) class BuildError(Exception): pass class BuildIOError(BuildError): pass class BuildArgError(BuildError): pass class NoOutputError(BuildError): def __init__(self, expected, context, *args): self.expected = expected self.context = context super(NoOutputError, self).__init__(*args) class ProfileBuilder(object): __metaclass__ = abc.ABCMeta EMISSION_PSEUDO = '-pcm 4 -pca 2.5 -pcb 0.5 -pcc 1.0' TRANSITION_PSEUDO = '-gapb 1.0 -gapd 0.15 -gape 1.0 -gapf 0.6 -gapg 0.6 -gapi 0.6' @staticmethod def create(query, target_id, database, tk_root, tk_config, pseudo=True, ss=True, cpu=1): if database is None: database = os.path.join(tk_root, "databases", "hhblits", "uniprot20") if not os.path.isfile(query): raise BuildIOError('File not found: ' + query) for line in open(query): if not line.strip(): continue if line.startswith('>'): return FASTAProfileBuilder(query, target_id, database, tk_root, tk_config, pseudo, ss, cpu) elif line.startswith('HEADER') or line.startswith('ATOM'): return PDBProfileBuilder(query, target_id, database, tk_root, tk_config, pseudo, ss, cpu) else: raise BuildArgError('Unknown input file format') def __init__(self, query, target_id, database, tk_root, tk_config, pseudo=True, ss=True, cpu=1): self.tk_root = tk_root self.tk_config = tk_config self.hhlib = os.path.join(tk_root, "bioprogs", "hhsuite") if 'TK_ROOT' not in os.environ or not os.environ['TK_ROOT']: os.putenv('TK_ROOT', self.tk_root) if 'HHLIB' not in os.environ or not os.environ['HHLIB']: os.putenv('HHLIB', self.hhlib) os.environ["PATH"] += os.pathsep + os.path.join(self.hhlib, "bin") self.query = query self.accession = target_id[:-1] self.chain = target_id[-1] self.database = database self.pseudo = bool(pseudo) self.ss = bool(ss) self.cpu = cpu self._input = None self._a3m = None self._hhm = None self.configure_input() def run(self): self.build_alignment() self.make_hmm() self.calibrate_hmm() @property def target_id(self): return self.accession + self.chain @abc.abstractmethod def configure_input(self): pass def build_alignment(self): assert self._input is not None program = os.path.join(self.tk_root, 'bioprogs', 'hhsuite', 'bin', 'hhblits') ali = self.target_id + '.a3m' cmd = '{0} -cpu {1} -i {2} -d {3} -nodiff -oa3m {4}'.format( program, self.cpu, self._input, self.database, ali) bali = csb.io.Shell.run(cmd) if bali.code != 0: raise csb.io.ProcessError(bali) if not os.path.isfile(ali): raise NoOutputError(ali, bali) if self.ss: program2 = os.path.join(self.tk_root, 'bioprogs', 'hhsuite', 'scripts', 'addss.pl') with csb.io.TempFile() as patch: for l in open(program2): if l.lstrip().startswith("use HHPaths"): patch.write('use lib "{0}";\n'.format(self.tk_config)) patch.write(l); patch.flush() cmd2 = "perl {0} {1}".format(patch.name, ali) addss = csb.io.Shell.run(cmd2) if addss.code != 0: raise csb.io.ProcessError(addss) self._ali = ali return ali def make_hmm(self): assert self._ali is not None program = os.path.join(self.tk_root, 'bioprogs', 'hhpred', 'hhmake') hhm = self.target_id + '.hhm' cmd = '{0} -i {1} -o {2}'.format(program, self._ali, hhm) if self.pseudo: cmd = '{0} {1} {2}'.format(cmd, ProfileBuilder.EMISSION_PSEUDO, ProfileBuilder.TRANSITION_PSEUDO) nnmake = csb.io.Shell.run(cmd) if nnmake.code != 0: raise csb.io.ProcessError(nnmake) if not os.path.isfile(hhm): raise NoOutputError(hhm, nnmake) self._hhm = hhm return hhm def calibrate_hmm(self): assert self._hhm is not None program = os.path.join(self.tk_root, 'bioprogs', 'hhpred', 'hhsearch') caldb = os.path.join(self.tk_root, 'databases', 'hhpred', 'cal.hhm') cmd = '{0} -i {1}.hhm -d {2} -cal -cpu {3}'.format(program, self.target_id, caldb, self.cpu) csb.io.Shell.runstrict(cmd) class FASTAProfileBuilder(ProfileBuilder): def configure_input(self): if not os.path.isfile(self.query): raise BuildIOError('File not found: ' + self.query) fasta = self.target_id + '.fa' with csb.io.EntryWriter(fasta) as f: with open(self.query) as q: f.write(q.read()) self._input = fasta return fasta class PDBProfileBuilder(ProfileBuilder): def configure_input(self): try: s = StructureParser(self.query).parse() chain = s.chains[self.chain] except csb.core.ItemNotFoundError: raise BuildArgError('Chain {0.chain} not found in {0.query}'.format(self)) except IOError as ioe: raise BuildIOError(str(ioe)) fasta = self.target_id + '.fa' with open(fasta, 'w') as f: sequence = ChainSequence.create(chain) FASTAOutputBuilder(f).add_sequence(sequence) self._input = fasta return fasta def make_hmm(self): super(PDBProfileBuilder, self).make_hmm() self.format_structure() def format_structure(self): assert self._hhm is not None pdb = self.target_id + '.pdb' parser = HHProfileParser(self._hhm) parser.format_structure(self.query, self.chain, pdb) self._pdb = pdb return pdb def main(): AppRunner().run() if __name__ == '__main__': main()python-csb-1.2.3+dfsg.orig/csb/apps/precision.py0000666000000000000000000002742612266476572020276 0ustar rootroot""" Measure the precision and coverage of a fragment library stored in Rosetta NNmake format. """ import os import multiprocessing import matplotlib import csb.apps import csb.bio.io.wwpdb as wwpdb import csb.bio.structure as structure import csb.bio.fragments import csb.bio.fragments.rosetta as rosetta import csb.core import csb.io.plots class ExitCodes(csb.apps.ExitCodes): IO_ERROR = 2 INVALID_DATA = 3 class AppRunner(csb.apps.AppRunner): @property def target(self): return PrecisionApp def command_line(self): cpu = multiprocessing.cpu_count() cmd = csb.apps.ArgHandler(self.program, __doc__) cmd.add_scalar_option('pdb', 'p', str, 'the PDB database (a directory containing all PDB files)', required=True) cmd.add_scalar_option('native', 'n', str, 'native structure of the target (PDB file)', required=True) cmd.add_scalar_option('chain', 'c', str, 'chain identifier (if not specified, the first chain)', default=None) cmd.add_scalar_option('top', 't', int, 'read top N fragments per position', default=25) cmd.add_scalar_option('cpu', 'C', int, 'maximum degree of parallelism', default=cpu) cmd.add_scalar_option('rmsd', 'r', float, 'RMSD cutoff for precision and coverage', default=1.5) cmd.add_scalar_option('output', 'o', str, 'output directory', default='.') cmd.add_boolean_option('save-structures', 's', 'create a PDB file for each fragment, superimposed over the native', default=False) cmd.add_positional_argument('library', str, 'Fragment library file in Rosetta NNmake format') return cmd class PrecisionApp(csb.apps.Application): def main(self): if not os.path.isdir(self.args.output): PrecisionApp.exit('Output directory does not exist', code=ExitCodes.INVALID_DATA, usage=True) for file in [self.args.native, self.args.library]: if not os.path.isfile(file): PrecisionApp.exit('File not found: {0}'.format(file), code=ExitCodes.INVALID_DATA, usage=True) self.log('\nLoading {0.library} (top {0.top} per position)... '.format(self.args), ending='') try: library = rosetta.RosettaFragmentMap.read(self.args.library, top=self.args.top) self.log('{0} fragments'.format(len(library))) try: native = wwpdb.RegularStructureParser(self.args.native).parse_structure() native.accession = native.accession[:4] if self.args.chain: native = native.chains[self.args.chain] else: native = native.first_chain except (structure.Broken3DStructureError, wwpdb.PDBParseError) as se: raise ArgumentError("Can't parse native structure: " + str(se)) except (csb.core.ItemNotFoundError) as ce: raise ArgumentError("Chain {0!s} not found in native structure".format(ce)) self.log('Superimposing fragments...\n') si = LibrarySuperimposer(native, library, self.args.pdb, self.args.output, save=self.args.save_structures, cutoff=self.args.rmsd) matches = si.run(self.args.cpu) info = si.plot(matches) self.log(' RMSD Cutoff {0:>6.2f} A'.format(self.args.rmsd)) self.log(' AVG Precision {0.precision:>6.2f} %'.format(info)) self.log(' Coverage {0.coverage:>6.2f} %'.format(info)) self.log(' RW Precision {0.figure}'.format(si)) except ArgumentIOError as ioe: PrecisionApp.exit(str(ioe), code=ExitCodes.INVALID_DATA) except ArgumentError as ae: PrecisionApp.exit(str(ae), code=ExitCodes.INVALID_DATA) self.log('\nDone.') class ArgumentError(ValueError): pass class ArgumentIOError(ArgumentError): pass class GlobalInfo(object): def __init__(self, precision, coverage): self.precision = precision self.coverage = coverage def __str__(self): return '{0.precision:6.2f} {0.coverage:6.2f}'.format(self) def __sub__(self, rhs): return GlobalInfo(self.precision - rhs.precision, self.coverage - rhs.coverage) class LibrarySuperimposer(object): def __init__(self, native, library, pdb, output, save=False, cutoff=1.5): if not isinstance(native, structure.Chain): raise TypeError(native) elif native.length < 1: raise ArgumentError('The native chain has no residues') if not isinstance(library, rosetta.RosettaFragmentMap): raise TypeError(library) for i in [pdb, output]: if not os.path.isdir(i): raise ArgumentIOError("{0} is not a valid directory".format(i)) self._pdb = pdb self._native = native self._library = library self._output = os.path.abspath(output) self._tab = os.path.join(self._output, native.entry_id + '.fragments.tab') self._figure = os.path.join(self._output, native.entry_id + '.precision.pdf') self._out = open(self._tab, 'w') self._save = bool(save) self._cutoff = float(cutoff) def __del__(self): try: if self._out and not self._out.closed: self._out.close() except: pass @property def table(self): return self._tab @property def figure(self): return self._figure def run(self, cpu=1): tasks = [] matches = [] save = None if self._save: save = self._output pool = multiprocessing.Pool(cpu) for source in self._library.sources: fragments = self._library.fromsource(source) task = pool.apply_async(rmsd, [self._native, source, fragments, self._pdb, save]) tasks.append(task) for task in tasks: for match in task.get(): if isinstance(match, csb.core.string): # error self._out.write(' [E] ') self._out.write(match.rstrip()) self._out.write('\n') else: line = '{0.id}\t{0.qstart}\t{0.qend}\t{0.length}\t{0.rmsd}\n'.format(match) self._out.write(line) matches.append(match) pool.terminate() return matches def plot(self, matches): residues = range(1, self._native.length + 1) precision = [] precision2 = [] background = [] covered = set() all = {} positive = {} for rank in residues: all[rank] = 0 positive[rank] = 0 for match in matches: for rank in range(match.qstart, match.qend + 1): all[rank] += 1 if match.rmsd <= self._cutoff: positive[rank] += 1 covered.add(rank) assert sorted(all.keys()) == sorted(positive.keys()) == residues for rank in residues: if all[rank] == 0: precision2.append(0) background.append(0) else: p = positive[rank] * 100.0 / all[rank] precision.append(p) precision2.append(p) background.append(100) coverage = len(covered) * 100.0 / len(residues) if len(precision) > 0: avg_precision = sum(precision) / len(precision) else: avg_precision = 0 with csb.io.plots.Chart() as chart: chart.plot.bar(residues, background, color='#f5f5f5', linewidth=None, edgecolor='#f5f5f5') chart.plot.bar(residues, precision2, color='#5ba9da', linewidth=None, edgecolor='#5ba9da') chart.plot.set_title(self._native.entry_id) chart.plot.set_xlabel('Residue') chart.plot.set_xlim(1, len(residues)) chart.plot.set_ylabel('Precision, %') chart.plot.set_ylim(0, 100) xaxis = chart.plot.axes.xaxis yaxis = chart.plot.axes.yaxis #xaxis.set_minor_locator(matplotlib.ticker.IndexLocator(1, 0)) xaxis.set_major_locator(matplotlib.ticker.IndexLocator(10, 0)) xaxis.tick_bottom() yaxis.tick_left() for t in xaxis.get_major_ticks(): t.tick1On = False t.tick2On = False for t in xaxis.get_ticklabels(): t.set_fontsize(16) for t in yaxis.get_ticklabels(): t.set_fontsize(16) chart.plot.spines["right"].set_visible(False) chart.plot.spines["top"].set_visible(False) try: chart.width = 15 chart.height = 5.5 chart.save(self._figure, chart.formats.PDF) except IOError as io: raise ArgumentIOError("Can't save figure: " + str(io)) return GlobalInfo(avg_precision, coverage) def rmsd(target, source, fragments, pdb, save=None): matches = [] try: src_file = wwpdb.find(source, [pdb]) if src_file is None: raise IOError("Can't find structure {0} in {1}".format(source, pdb)) src_structure = wwpdb.RegularStructureParser(src_file).parse_structure() except (IOError, structure.Broken3DStructureError, wwpdb.PDBParseError) as ex: matches.append('Error parsing {0:5}: {1!s}'.format(source, ex)) return matches for fn, fragment in enumerate(fragments): try: if fragment.chain not in ('_', '', None): src_chain = src_structure.chains[fragment.chain] else: src_chain = src_structure.first_chain try: query = target.subregion(fragment.qstart, fragment.qend) subject = src_chain.subregion(fragment.start, fragment.end, clone=True) except IndexError: matches.append('Fragment {1.source_id:>5} {0.start:>4}-{0.end:>4} is out of range'.format(fragment)) continue si = query.align(subject) match = csb.bio.fragments.FragmentMatch(fragment.id, qstart=fragment.qstart, qend=fragment.qend, probability=None, rmsd=si.rmsd, tm_score=None, qlength=target.length) matches.append(match) if save: dummy = structure.Structure(subject.entry_id) dummy.chains.append(subject) filename = '{0.qstart:}-{0.qend}-{0.source_id}.{1.entry_id}{2}.frag'.format(fragment, query, fn or '') dummy.to_pdb(os.path.join(save, filename)) except (structure.Broken3DStructureError, IOError) as ex: matches.append("Can't superimpose fragment {0}: {1!s}".format(fragment.id, ex)) continue return matches def main(): AppRunner().run() if __name__ == '__main__': main()python-csb-1.2.3+dfsg.orig/csb/apps/csfrag.py0000666000000000000000000004145012266476572017541 0ustar rootroot""" CSfrag: build a dynamic library of analogous fragments, given a list of assigned chemical shifts. """ import os import numpy import multiprocessing import csb.io import csb.apps from csb.bio.io.wwpdb import FileSystemStructureProvider, StructureNotFoundError, PDBParseError from csb.bio.nmr import RandomCoil, ChemShiftScoringModel from csb.bio.structure import Chain, Broken3DStructureError from csb.bio.fragments import ChemShiftTarget, ChemShiftAssignment, RosettaFragsetFactory from csb.bio.io.cs import ChemShiftReader, ChemShiftFormatError from csb.bio.io.fasta import SequenceParser, SequenceFormatError class ExitCodes(csb.apps.ExitCodes): IO_ERROR = 2 INVALID_DATA = 3 NO_OUTPUT = 5 class AppRunner(csb.apps.AppRunner): @property def target(self): return CSfragApp def command_line(self): cmd = csb.apps.ArgHandler(self.program, __doc__) cpu = multiprocessing.cpu_count() cmd.add_scalar_option('database', 'd', str, 'PDBS25 database directory (containing PDBS25cs.scs)', required=True) cmd.add_scalar_option('shifts', 's', str, 'assigned chemical shifts table (NMR STAR file fragment)', required=True) cmd.add_scalar_option('window', 'w', int, 'sliding window size', default=8) cmd.add_scalar_option('top', 't', int, 'maximum number per starting position', default=25) cmd.add_scalar_option('cpu', 'c', int, 'maximum degree of parallelism', default=cpu) cmd.add_scalar_option('verbosity', 'v', int, 'verbosity level', default=1) cmd.add_scalar_option('output', 'o', str, 'output directory', default='.') cmd.add_boolean_option('filtered-map', 'f', 'make an additional filtered fragment map of centroids', default=False) cmd.add_positional_argument('QUERY', str, 'query sequence (FASTA file)') return cmd class CSfragApp(csb.apps.Application): def main(self): if not os.path.isdir(self.args.output): CSfragApp.exit('Output directory does not exist', code=ExitCodes.INVALID_DATA, usage=True) try: csf = CSfrag(self.args.QUERY, self.args.shifts, self.args.database, self.args.window, logger=self) output = os.path.join(self.args.output, csf.query.accession) frags = csf.extract_fragments(self.args.top, self.args.cpu) if len(frags) == 0: CSfragApp.exit('No fragments found!', code=ExitCodes.NO_OUTPUT) fragmap = csf.build_fragment_map() fragmap.dump(output + '.csfrags.08') if self.args.filtered_map: fragmap = csf.build_filtered_map() fragmap.dump(output + '.filtered.08') self.log('\nDONE.') except ArgumentIOError as ae: CSfragApp.exit(str(ae), code=ExitCodes.IO_ERROR) except ArgumentError as ae: CSfragApp.exit(str(ae), code=ExitCodes.INVALID_DATA, usage=True) except ChemShiftFormatError as ce: msg = "Can't parse input chemical shifts: " + str(ce) CSfragApp.exit(msg, code=ExitCodes.INVALID_DATA) def log(self, message, ending='\n', level=1): if level <= self.args.verbosity: super(CSfragApp, self).log(message, ending) class SecondaryShiftConverter(object): """ Helper, which reads assigned shifts from NMR STAR files and calculates corrected secondary shifts. """ def convert(self, file, chain): """ Compute secondary shofts. @param file: NMR STAR path and file name @type file: str @param chain: the protein chain, containing the chemical shifts (L{Chain.from_sequence} may be useful) @type chain: L{Chain} @return: dictionary of the form: [rank: [nucleus: sec shift]] @rtype: dict """ rc = RandomCoil.get() cs = {} for ni in ChemShiftReader().guess(file).read_file(file): if ni.name in ChemShiftScoringModel.NUCLEI: ni.shift = rc.secondary_shift(chain, ni.position, ni.name, ni.shift) cs.setdefault(ni.position, {}) cs[ni.position][ni.name] = ni.shift return cs class SecondaryShiftReader(object): """ Reads secondary shifts from files in CSfrag format. """ DB = 'pdbs25cs.scs' def read_shifts(self, string): """ Read secondary shifts. @param string: complete secondary shift block @type string: str @return: dictionary of the form: [rank: [nucleus: sec shift]] @rtype: dict """ shifts = {} for l in string.splitlines(): if l.startswith('#') or not l.strip(): continue l = l.split('\t') rank = int(l[0]) for n, cs in zip(ChemShiftScoringModel.NUCLEI, l[1:]): if cs != '': shifts.setdefault(rank, {})[n] = float(cs) return shifts def load_database(self, path, file=DB): """ Read the entire PDBS25CS database. @return: dictionary of the form: [entry ID: [rank: [nucleus: sec shift]]] @rtype: dict """ db = {} file = os.path.join(path, file) with open(file) as stream: er = csb.io.EntryReader(stream, '#', None) for e in er.entries(): entry = e[10:15] db[entry] = self.read_shifts(e) return db class ScoringHelper(object): def __init__(self, window): self._window = window self._model = ChemShiftScoringModel() @property def window(self): return self._window def score(self, qcs, scs, qstart, qend, sstart, send): window = self._window if window is None: window = min(qend - qstart + 1, send - sstart + 1) off_start, off_end = self.offsets(qstart, qend, window=window) qs = qstart + off_start qe = qend - off_end ss = sstart + off_start se = send - off_end assert qe - qs + 1 == se - ss + 1 == window score = 0 for nucleus in ChemShiftScoringModel.NUCLEI: query = [] subject = [] for qr, sr in zip(range(qs, qe + 1), range(ss, se + 1)): try: qshift = qcs[qr][nucleus] sshift = scs[sr][nucleus] if qshift is not None and sshift is not None: query.append(qshift) subject.append(sshift) except KeyError: continue if query and subject: deltas = numpy.array(query) - numpy.array(subject) score += self._model.score(nucleus, deltas).sum() return score def offsets(self, start, end, window=6): if end - start + 1 <= window: return 0, 0 d1 = ((end - start + 1) - window) / 2 ns = start + d1 ne = ns + window - 1 d2 = end - ne return d1, d2 class ArgumentError(ValueError): pass class ArgumentIOError(ArgumentError): pass class InvalidOperationError(ValueError): pass class CSfrag(object): """ @param query: query FASTA sequence path and file name @type query: str @param cstable: file, containing the table of assigned experimental chemical shifts @type cstable: str @param database: path to the PDBS25 directory @type database: str @param logger: logging client (needs to have a C{log} method) @type logger: L{Application} """ def __init__(self, query, cstable, database, window=8, logger=None): self._query = None self._qcs = None self._matches = None self._helper = ScoringHelper(window) self._database = None self._window = None self._app = logger self._pdb = None try: fasta = SequenceParser().parse_file(query) if len(fasta) != 1: raise ArgumentError("The input FASTA file should contain one sequence") elif fasta[0].length < 1: raise ArgumentError("Zero-length query sequence") self._query = Chain.from_sequence(fasta[0], 'A') self._query.accession = fasta[0].id self._qcs = SecondaryShiftConverter().convert(cstable, self._query) if len(self._qcs) == 0: raise ArgumentError("No chemical shifts read; check your input") except IOError as io: raise ArgumentIOError(str(io)) except SequenceFormatError as se: raise ArgumentError("Can't parse FASTA file: {0}".format(str(se))) self.database = database self.window = window @property def query(self): return self._query @property def database(self): return self._database @database.setter def database(self, value): database = value pdbs25cs = os.path.join(value, SecondaryShiftReader.DB) if not os.path.isfile(pdbs25cs): raise ArgumentError('PDBS25CS not found here: ' + pdbs25cs) self._database = database self._pdb = FileSystemStructureProvider(database) @property def window(self): return self._window @window.setter def window(self, value): value = int(value) if value < 1: raise ValueError("Invalid sliding window: {0}".format(value)) self._window = value def log(self, *a, **ka): if self._app: self._app.log(*a, **ka) def extract_fragments(self, top=25, cpu=2): """ Extract fragments with matching chemical shifts using a sliding window. @param top: L{MatchTable} capacity per starting position @type top: int @param cpu: degree of parallelism @type cpu: int @rtype: tuple of L{ChemShiftAssignment}s """ self.log("# Reading chemical shifts...", level=1) db = SecondaryShiftReader().load_database(self.database) matches = MatchTable(self.query.length, capacity=top) slices = [] fragments = [] for qs in range(1, self.query.length + 1): qe = qs + self.window - 1 if qe > self.query.length: break slices.append((qs, qe)) self.log("\n# Processing target {0}...".format(self.query.accession), level=1) pool = multiprocessing.Pool(cpu) try: for subject in db: tasks = [] for qs, qe in slices: task = pool.apply_async(_task, [self._helper, subject, qs, qe, self._qcs, db[subject]]) tasks.append(task) for task in tasks: for result in task.get(): if result.score > ChemShiftAssignment.BIT_SCORE_THRESHOLD * self.window: matches.add(result) except KeyboardInterrupt: pass finally: pool.terminate() for rank in matches: msg = '{0:3} {1:3} ({2:2} aa) {3:3} fragments' self.log(msg.format(rank, rank + self.window - 1, self.window, len(matches[rank])), level=1) self.log("\n# Extracting fragments...") for group in matches.by_source: try: source_id = group[0].entry_id source = self._pdb.get(source_id).first_chain source.compute_torsion() for match in group: try: row = ' {0.entry_id:5} L{0.qs:3} {0.qe:3} {1}aa S:{0.score:5.1f}' self.log(row.format(match, self.window), ending='', level=2) fragment = ChemShiftAssignment(source=source, start=match.ss, end=match.se, qstart=match.qs, qend=match.qe, window=self.window, rmsd=None, score=match.score) fragments.append(fragment) self.log('', level=2) except Broken3DStructureError: self.log(' corrupt', level=2) continue except PDBParseError: continue except StructureNotFoundError: self.log(" Warning: Template {0} is missing!".format(source_id)) self._matches = fragments return tuple(fragments) def build_fragment_map(self): """ Build a full Rosetta fragset. @rtype: L{RosettaFragmentMap} """ if self._matches is None: self.extract_fragments() self.log('\n# Building fragment map...') target = ChemShiftTarget(self.query.accession, self.query.length, self.query.residues) target.assignall(self._matches) factory = RosettaFragsetFactory() return factory.make_fragset(target) def build_filtered_map(self): """ Build a filtered fragset of centroids. @rtype: L{RosettaFragmentMap} """ if self._matches is None: self.extract_fragments() self.log('\n# Building filtered map...') target = ChemShiftTarget(self.query.accession, self.query.length, self.query.residues) target.assignall(self._matches) factory = RosettaFragsetFactory() return factory.make_filtered(target, extend=False) class MatchInfo(object): def __init__(self, entry_id, qs, qe, ss, se, score): self.entry_id = entry_id self.qs = qs self.qe = qe self.ss = ss self.se = se self.score = score def __str__(self): return '{0.qs:4} {0.qe:4} {0.ss:4} {0.se:4} {0.score:10.3f}'.format(self) def __cmp__(self, other): return cmp(self.score, other.score) class MatchTable(object): def __init__(self, length, capacity=25): if capacity < 1: capacity = 1 self._capacity = capacity self._length = length self._t = {} for i in range(1, length + 1): self._t[i] = [] def add(self, m): matches = self._t[m.qs] if len(matches) < self._capacity: matches.append(m) matches.sort() elif m.score > matches[-1].score: matches.pop() matches.append(m) matches.sort() def __getitem__(self, rank): return tuple(self._t[rank]) def __iter__(self): return iter(self._t) @property def by_source(self): matches = {} for rank in self: for m in self[rank]: if m.entry_id not in matches: matches[m.entry_id] = [] matches[m.entry_id].append(m) for entry_id in matches: yield tuple(matches[entry_id]) def _task(helper, subject, qs, qe, qcs, scs): try: results = [] slength = max(scs or [0]) for ss in range(1, slength + 1, 3): se = ss + helper.window - 1 if se > slength: break score = helper.score(qcs, scs, qs, qe, ss, se) if score is not None: info = MatchInfo(subject, qs, qe, ss, se, score) results.append(info) return results except KeyboardInterrupt: return [] def main(): AppRunner().run() if __name__ == '__main__': main()python-csb-1.2.3+dfsg.orig/csb/apps/hhsearch.py0000666000000000000000000001646112266476572020065 0ustar rootroot""" Python bindings for the HHsearch program. Capable of executing multiple HHsearch jobs in parallel. """ import multiprocessing as mp import csb.apps import csb.io import csb.bio.io class ExitCodes(csb.apps.ExitCodes): IO_ERROR = 2 INVALID_DATA = 3 EXT_TOOL_FAILURE = 4 class AppRunner(csb.apps.AppRunner): @property def target(self): return HHsearchApp def command_line(self): cpu = mp.cpu_count() cmd = csb.apps.ArgHandler(self.program, __doc__) cmd.add_scalar_option('binary', 'b', str, 'full path to the HHsearch binary ', default='hhsearch') cmd.add_scalar_option('cpu', 'c', int, 'maximum degree of parallelism', default=cpu) cmd.add_scalar_option('database', 'd', str, 'the subject (database) HMM file', required=True) cmd.add_array_argument('query', str, 'query HMM file(s)') return cmd class HHsearchApp(csb.apps.Application): def main(self): queries = list(self.args.query) exe = HHsearch(self.args.binary, self.args.database) try: if len(queries) == 1: exe.cpu = self.args.cpu context = HHTask(queries[0]) results = [ exe.run(context) ] else: context = [ HHTask(q) for q in queries ] results = exe.runmany(context, workers=self.args.cpu) except IOError as io: HHsearchApp.exit(str(io), ExitCodes.IO_ERROR) except csb.io.InvalidCommandError as ose: msg = '{0!s}: {0.program}'.format(ose) HHsearchApp.exit(msg, ExitCodes.IO_ERROR) except csb.io.ProcessError as pe: message = 'Bad exit code from HHsearch: #{0.code}.\nSTDERR: {0.stderr}\nSTDOUT: {0.stdout}'.format(pe.context) HHsearchApp.exit(message, ExitCodes.EXT_TOOL_FAILURE) self.log('\nRank Hit Prob St End Qst Qend') self.log('-------------------------------------') for c in results: self.log('\n\n# QUERY:{0}\n'.format(c.queryfile)) if c.result: for hit in c.result: self.log('{0.rank:3}. {0.id:5} {0.probability:5.3f} {0.start:3} {0.end:3} {0.qstart:3} {0.qend:3}'.format(hit)) class Context(object): def __init__(self, query): self.__query = query self.__result = None @property def query(self): return self.__query @property def result(self): return self.__result @result.setter def result(self, result): self.__result = result class HHTask(Context): def __init__(self, queryfile): self.queryfile = queryfile query = open(queryfile).read() super(HHTask, self).__init__(query) def _task(args): try: binary, db, cpu, context = args return HHsearch(binary, db, cpu=cpu).run(context) except (KeyboardInterrupt, SystemExit): return class SecStructureScoring(object): OFF = 0 AFTER = 1 DURING = 2 AFTER_PREDICTED = 3 DURING_PREDICTED = 4 class HHsearch(object): class Options(object): CPU = 'cpu' SS = 'ssm' MACT = 'mact' MAX_HITS = 'Z' MAX_ALI = 'B' MAX_E = 'E' MIN_P = 'p' def __init__(self, binary, db, cpu=None): self._program = binary self._db = db self._opt = {} self._parser = csb.bio.io.HHOutputParser() self.cpu = cpu self.ss = None self.mac_threshold = None self.max_hits = None self.max_alignments = None self.max_evalue = None self.min_probability = None @property def program(self): return self._program @program.setter def program(self, value): self._program = value @property def db(self): return self._db @db.setter def db(self, value): self._db = value @property def parser(self): return self._parser @parser.setter def parser(self, value): self._parser = value @property def cpu(self): return self._get(HHsearch.Options.CPU) @cpu.setter def cpu(self, value): self._opt[HHsearch.Options.CPU] = value @property def ss(self): return self._get(HHsearch.Options.SS) @ss.setter def ss(self, value): self._opt[HHsearch.Options.SS] = value @property def mac_threshold(self): return self._get(HHsearch.Options.MACT) @mac_threshold.setter def mac_threshold(self, value): self._opt[HHsearch.Options.MACT] = value @property def max_hits(self): return self._get(HHsearch.Options.MAX_HITS) @max_hits.setter def max_hits(self, value): self._opt[HHsearch.Options.MAX_HITS] = value @property def max_alignments(self): return self._get(HHsearch.Options.MAX_ALI) @max_alignments.setter def max_alignments(self, value): self._opt[HHsearch.Options.MAX_ALI] = value @property def max_evalue(self): return self._get(HHsearch.Options.MAX_E) @max_evalue.setter def max_evalue(self, value): self._opt[HHsearch.Options.MAX_E] = value @property def min_probability(self): return self._get(HHsearch.Options.MIN_P) @min_probability.setter def min_probability(self, value): self._opt[HHsearch.Options.MIN_P] = value def _get(self, option): if option in self._opt: return self._opt[option] else: return None def _options(self): options = [] for option in self._opt: value = self._opt[option] if value is not None and value != '': if isinstance(value, bool): options.append('-{0}'.format(option)) else: options.append('-{0} {1}'.format(option, value)) return ' '.join(options) def run(self, context): with csb.io.TempFile() as q: q.write(context.query) q.flush() with csb.io.TempFile() as o: cmd = '{0.program} -i {1} -d {0.db} -o {2} {3}'.format(self, q.name, o.name, self._options()) csb.io.Shell.runstrict(cmd) context.result = self.parser.parse_file(o.name) return context def runmany(self, contexts, workers=mp.cpu_count(), cpu=1): if workers > len(contexts): workers = len(contexts) results = [] taskargs = [(self.program, self.db, cpu, c) for c in contexts] pool = mp.Pool(workers) try: for c in pool.map(_task, taskargs): results.append(c) except KeyboardInterrupt: pass finally: pool.terminate() return results def main(): AppRunner().run() if __name__ == '__main__': main()python-csb-1.2.3+dfsg.orig/csb/apps/promix.py0000666000000000000000000000660012266476572017610 0ustar rootroot""" ProMix: Take a protein structure ensemble and find a mixture of rigid segments or a mixture of conformers. Writes K copies of the ensemble (for segments) or K subsets of the ensemble (for conformers) as PDB files, each superposed on different components. Reference: Hirsch M, Habeck M. - Bioinformatics. 2008 Oct 1;24(19):2184-92 """ import numpy import csb.apps import csb.bio.structure from csb.bio.io.wwpdb import LegacyStructureParser from csb.statistics import mixtures class ExitCodes(csb.apps.ExitCodes): IO_ERROR = 2 class AppRunner(csb.apps.AppRunner): @property def target(self): return ProMixApp def command_line(self): cmd = csb.apps.ArgHandler(self.program, __doc__) cmd.add_scalar_option('components', 'K', int, 'Number of components', -1) cmd.add_scalar_option('type', 't', str, 'Type of mixture', 'segments', ('segments', 'conformers')) cmd.add_positional_argument('infile', str, 'input PDB file') return cmd def initapp(self, args): app = self.target return app(args) class ProMixApp(csb.apps.Application): def main(self): try: parser = LegacyStructureParser(self.args.infile) models = parser.models() except: self.exit('PDB file parsing failed', ExitCodes.IO_ERROR) if len(models) < 2: self.exit('PDB file contains only one model', ExitCodes.USAGE_ERROR) ensemble = parser.parse_models(models) X = numpy.array([model.get_coordinates(['CA'], True) for model in ensemble]) if self.args.type == 'segments': self.main_segments(ensemble, X) elif self.args.type == 'conformers': self.main_conformers(ensemble, X) else: raise ValueError('type must be "segments" or "conformers"') def main_segments(self, ensemble, X): mixture = mixtures.SegmentMixture.new(X, self.args.components) self.log('Number of segments: {0}'.format(mixture.K)) for k,(sigma,w) in enumerate(zip(mixture.sigma, mixture.w)): outfile = 'promix_segment_{0}.pdb'.format(k+1) self.log(' {0}: sigma = {1:6.3f}, w = {2:.3f}, file = {3}'.format(k+1, sigma, w, outfile)) for model, R, t in zip(ensemble, mixture.R, mixture.t): if k > 0: model.transform(R[k-1], t[k-1]) R = R[k].T t = -numpy.dot(R, t[k]) model.transform(R, t) ensemble.to_pdb(outfile) def main_conformers(self, ensemble, X): mixture = mixtures.ConformerMixture.new(X, self.args.components) self.log('Number of conformers: {0}'.format(mixture.K)) membership = mixture.membership for k,(sigma,w) in enumerate(zip(mixture.sigma, mixture.w)): outfile = 'promix_conformer_{0}.pdb'.format(k+1) self.log(' {0}: sigma = {1:6.3f}, w = {2:.3f}, file = {3}'.format(k+1, sigma, w, outfile)) ek = csb.bio.structure.Ensemble() for model, R, t, mk in zip(ensemble, mixture.R, mixture.t, membership): if mk != k: continue R = R[k].T t = -numpy.dot(R, t[k]) model.transform(R, t) ek.models.append(model) ek.to_pdb(outfile) def main(): AppRunner().run() if __name__ == '__main__': main()python-csb-1.2.3+dfsg.orig/csb/apps/__init__.py0000666000000000000000000004200412266476572020027 0ustar rootroot""" Root package for all executable CSB client programs. Introduction ============ There are roughly three types of CSB apps: 1. protocols: client applications, which make use of the core library to perform some action 2. wrappers: these provide python bindings for external programs 3. mixtures of (1) and (2). The main design goal of this framework is to provide a way for writing executable code with minimal effort, without the hassle of repeating yourself over and over again. Creating a professional-grade CLI, validating and consuming the command line arguments is therefore really straightforward. On the other hand, one frequently feels the need to reuse some apps or their components in other apps. For such reasons, a CSB L{Application} is just a regular, importable python object, which never communicates directly with the command line interface or calls sys.exit(). The app's associated L{AppRunner} will take care of those things. Getting Started =============== Follow these simple steps to write a new CSB app: 1. Create the app module in the C{csb.apps} package. 2. Create a main class and derive it from L{csb.apps.Application}. You need to implement the L{csb.apps.Application.main()} abstract method - this is the app's entry point. You have the L{csb.apps.Application.args} object at your disposal. 3. Create an AppRunner class, derived from csb.apps.AppRunner. You need to implement the following methods and properties: - property L{csb.apps.AppRunner.target} -- just return YourApp's class - method L{csb.apps.AppRunner.command_line()} -- make an instance of L{csb.apps.ArgHandler}, define your command line parameters on that instance and return it - optionally, override L{csb.apps.AppRunner.initapp(args)} if you need to customize the instantiation of the main app class, or to perform additional checks on the parsed application C{args} and eventually call C{YourApp.exit()}. Return an instance of your app at the end 4. Make it executable:: if __name__ == '__main__': MyAppRunner().run() See L{csb.apps.helloworld} for a sample implementation. """ import os import re import sys import argparse import traceback from abc import ABCMeta, abstractmethod, abstractproperty class ExitCodes(object): """ Exit code constants. """ CLEAN = 0 USAGE_ERROR = 1 CRASH = 99 class AppExit(Exception): """ Used to signal an immediate application exit condition (e.g. a fatal error), that propagates down to the client, instead of forcing the interpreter to close via C{sys.exit()}. @param message: exit message @type message: str @param code: exit code (see L{ExitCodes} for common constants) @type code: int @param usage: ask the app runner to print also the app's usage line @type usage: bool """ def __init__(self, message='', code=0, usage=False): self.message = message self.code = code self.usage = usage super(AppExit, self).__init__(message, code, usage) class Application(object): """ Base CSB application class. @param args: an object containing the application arguments @type args: argparse.Namespace """ __metaclass__ = ABCMeta def __init__(self, args, log=sys.stdout): self.__args = None self._log = log self.args = args @property def args(self): """ The object containing application's arguments, as returned by the command line parser. """ return self.__args @args.setter def args(self, args): self.__args = args @abstractmethod def main(self): """ The main application hook. """ pass def log(self, message, ending='\n'): """ Write C{message} to the logging stream and flush it. @param message: message @type message: str """ self._log.write(message) self._log.write(ending) self._log.flush() @staticmethod def exit(message, code=0, usage=False): """ Notify the app runner about an application exit. @param message: exit message @type message: str @param code: exit code (see L{ExitCodes} for common constants) @type code: int @param usage: advise the client to show the usage line @type usage: bool @note: you re not supposed to use C{sys.exit()} for the same purpose. It is L{AppRunner}'s responsibility to handle the real system exit, if the application has been started as an executable. Think about your app being executed by some Python client as a regular Python class, imported from a module -- in that case you only want to ask the client to terminate the app, not to kill the whole interpreter. """ raise AppExit(message, code, usage) class AppRunner(object): """ A base abstract class for all application runners. Concrete sub-classes must define their corresponding L{Application} using the L{self.target} property and must customize the L{Application}'s command line parser using L{self.command_line()}. @param argv: the list of command line arguments passed to the program. By default this is C{sys.argv}. @type argv: tuple of str """ __metaclass__ = ABCMeta def __init__(self, argv=sys.argv): self._module = argv[0] self._program = os.path.basename(self.module) self._args = argv[1:] @property def module(self): return self._module @property def program(self): return self._program @property def args(self): return self._args @abstractproperty def target(self): """ Reference to the concrete L{Application} class to run. This is an abstract property that couples the current C{AppRunner} to its corresponding L{Application}. @rtype: type (class reference) """ return Application @abstractmethod def command_line(self): """ Command line factory: build a command line parser suitable for the application. This is a hook method that each concrete AppRunner must implement. @return: a command line parser object which knows how to handle C{sys.argv} in the context of the concrete application. See the documentation of L{ArgHandler} for more info on how to define command line arguments. @rtype: L{ArgHandler} """ # null implementation (no cmd arguments): return ArgHandler(self.program) def initapp(self, args): """ Hook method that controls the instantiation of the main app class. If the application has a custom constructor, you can adjust the app initialization by overriding this method. @param args: an object containing the application arguments @type args: argparse.Namespace @return: the application instance @rtype: L{Application} """ app = self.target return app(args) def run(self): """ Get the L{self.command_line()} and run L{self.target}. Ensure clean system exit. """ try: app = self.target cmd = self.command_line() try: assert issubclass(app, Application) assert isinstance(cmd, ArgHandler) args = cmd.parse(self.args) app.USAGE = cmd.usage app.HELP = cmd.help self.initapp(args).main() except AppExit as ae: if ae.usage: AppRunner.exit(ae.message, code=ae.code, usage=cmd.usage) else: AppRunner.exit(ae.message, code=ae.code) except SystemExit as se: # this should never happen, but just in case AppRunner.exit(se.message, code=se.code) except Exception: message = '{0} has crashed. Details: \n{1}'.format(self.program, traceback.format_exc()) AppRunner.exit(message, code=ExitCodes.CRASH) AppRunner.exit(code=ExitCodes.CLEAN) @staticmethod def exit(message='', code=0, usage='', ending='\n'): """ Perform system exit. If the exit C{code} is 0, print all messages to STDOUT, else write to STDERR. @param message: message to print @type message: str @param code: application exit code @type code: int """ ending = str(ending or '') message = str(message or '') stream = sys.stdout if code > 0: message = 'E#{0} {1}'.format(code, message) stream = sys.stderr if usage: stream.write(usage.rstrip(ending)) stream.write(ending) if message: stream.write(message) stream.write(ending) sys.exit(code) class ArgHandler(object): """ Command line argument handler. @param program: (file)name of the program, usually sys.argv[0] @type program: str @param description: long description of the application, shown in help pages. The usage line and the parameter lists are generated automatically, so no need to put them here. @type description: str @note: a help argument (-h) is provided automatically. """ SHORT_PREFIX = '-' LONG_PREFIX = '--' class Type(object): POSITIONAL = 1 NAMED = 2 def __init__(self, program, description=''): self._argformat = re.compile('^[a-z][a-z0-9_-]*$', re.IGNORECASE) self._optformat = re.compile('^[a-z0-9]$', re.IGNORECASE) self._program = program self._description = description self._parser = argparse.ArgumentParser(prog=program, description=description) def _add(self, kind, name, shortname, help="", *a, **k): args = [] kargs = dict(k) if shortname is not None: if not re.match(self._optformat, shortname): raise ValueError('Invalid short option name: {0}.'.format(shortname)) if kind == ArgHandler.Type.POSITIONAL: args.append(shortname) else: args.append(ArgHandler.SHORT_PREFIX + shortname) if name is not None or kind == ArgHandler.Type.POSITIONAL: if not re.match(self._argformat, name): raise ValueError('Malformed argument name: {0}.'.format(name)) if kind == ArgHandler.Type.POSITIONAL: args.append(name) else: args.append(ArgHandler.LONG_PREFIX + name) assert len(args) in (1, 2) args.extend(a) kargs["help"] = help.replace("%", "%%") # workaround for a bug in argparse self.parser.add_argument(*args, **kargs) def _format_help(self, help, default): if not help: help = '' if default is not None: help = '{0} (default={1})'.format(help, default) return help def add_positional_argument(self, name, type, help, choices=None): """ Define a mandatory positional argument (an argument without a dash). @param name: name of the argument (used in help only) @type name: str @param type: argument data type @type type: type (type factory callable) @param help: help text @type help: str @param choices: list of allowed argument values @type choices: tuple """ self._add(ArgHandler.Type.POSITIONAL, name, None, type=type, help=help, choices=choices) def add_array_argument(self, name, type, help, choices=None): """ Same as L{self.add_positional_argument()}, but allow unlimited number of values to be specified on the command line. @param name: name of the argument (used in help only) @type name: str @param type: argument data type @type type: type (type factory callable) @param help: help text @type help: str @param choices: list of allowed argument values @type choices: tuple """ self._add(ArgHandler.Type.POSITIONAL, name, None, type=type, help=help, choices=choices, nargs=argparse.ONE_OR_MORE) def add_boolean_option(self, name, shortname, help, default=False): """ Define an optional switch (a dashed argument with no value). @param name: long name of the option (or None) @type name: str, None @param shortname: short (single character) name of the option (or None) @type shortname:str, None @param help: help text @type help: str @param default: default value, assigned when the option is omitted. If the option is specified on the command line, the inverse value is assigned @type default: bool """ if not default: default = False help = self._format_help(help, default) if default: action = 'store_false' else: action = 'store_true' self._add(ArgHandler.Type.NAMED, name, shortname, help=help, action=action, default=bool(default)) def add_scalar_option(self, name, shortname, type, help, default=None, choices=None, required=False): """ Define a scalar option (a dashed argument that accepts a single value). @param name: long name of the option (or None) @type name: str, None @param shortname: short (single character) name of the option (or None) @type shortname: str, None @param type: argument data type @type type: type (type factory callable) @param help: help text @type help: str @param default: default value, assigned when the option is omitted @param choices: list of allowed argument values @type choices: tuple @param required: make this option a named mandatory argument @type required: bool """ help = self._format_help(help, default) self._add(ArgHandler.Type.NAMED, name, shortname, type=type, help=help, default=default, choices=choices, required=required) def add_array_option(self, name, shortname, type, help, default=None, choices=None, required=False): """ Define an array option (a dashed argument that may receive one or multiple values on the command line, separated with spaces). @param name: long name of the option (or None) @type name: str, None @param shortname: short (single character) name of the option (or None) @type shortname: str, None @param type: argument data type @type type: type (type factory callable) @param help: help text @type help: str @param choices: list of allowed argument values @type choices: tuple @param required: make this option a named mandatory argument @type required: bool """ help = self._format_help(help, default) self._add(ArgHandler.Type.NAMED, name, shortname, nargs=argparse.ZERO_OR_MORE, type=type, help=help, default=default, choices=choices, required=required) def parse(self, args): """ Parse the command line arguments. @param args: the list of user-provided command line arguments -- normally sys.argv[1:] @type args: tuple of str @return: an object initialized with the parsed arguments @rtype: argparse.Namespace """ try: return self.parser.parse_args(args) except SystemExit as se: if se.code > 0: raise AppExit('Bad command line', ExitCodes.USAGE_ERROR) else: raise AppExit(code=ExitCodes.CLEAN) @property def parser(self): return self._parser @property def usage(self): return self.parser.format_usage() @property def help(self): return self.parser.format_help() python-csb-1.2.3+dfsg.orig/csb/apps/embd.py0000666000000000000000000002024512266476572017202 0ustar rootroot""" Sharpening of EM maps by non-negative blind deconvolution. For details see: Hirsch M, Schoelkopf B and Habeck M (2010) A New Algorithm for Improving the Resolution of Cryo-EM Density Maps. """ import os import numpy import csb.apps from numpy import sum, sqrt from csb.numeric import convolve, correlate, trim from csb.bio.io.mrc import DensityMapReader, DensityMapWriter, DensityInfo, DensityMapFormatError class ExitCodes(csb.apps.ExitCodes): IO_ERROR = 2 INVALID_DATA = 3 ARGUMENT_ERROR = 4 class AppRunner(csb.apps.AppRunner): @property def target(self): return DeconvolutionApp def command_line(self): cmd = csb.apps.ArgHandler(self.program, __doc__) cmd.add_scalar_option('psf-size', 's', int, 'size of the point spread function', default=15) cmd.add_scalar_option('output', 'o', str, 'output directory of the sharpened maps', default='.') cmd.add_scalar_option('iterations', 'i', int, 'number of iterations', default=1000) cmd.add_scalar_option('output-frequency', 'f', int, 'create a map file each f iterations', default=50) cmd.add_boolean_option('verbose', 'v', 'verbose mode') cmd.add_positional_argument('mapfile', str, 'Input Cryo EM file in CCP4 MRC format') return cmd class DeconvolutionApp(csb.apps.Application): def main(self): if not os.path.isfile(self.args.mapfile): DeconvolutionApp.exit('Input file not found.', code=ExitCodes.IO_ERROR) if not os.path.isdir(self.args.output): DeconvolutionApp.exit('Output directory does not exist.', code=ExitCodes.IO_ERROR) if self.args.psf_size < 1: DeconvolutionApp.exit('PSF size must be a positive number.', code=ExitCodes.ARGUMENT_ERROR) if self.args.iterations < 1: DeconvolutionApp.exit('Invalid number of iterations.', code=ExitCodes.ARGUMENT_ERROR) if self.args.output_frequency < 1: DeconvolutionApp.exit('Output frequency must be a positive number.', code=ExitCodes.ARGUMENT_ERROR) if self.args.iterations < self.args.output_frequency: DeconvolutionApp.exit('Output frequency is too low.', code=ExitCodes.ARGUMENT_ERROR) self.args.output = os.path.abspath(self.args.output) self.run() def run(self): writer = DensityMapWriter() self.log('Reading input density map...') try: input = DensityMapReader(self.args.mapfile).read() embd = Deconvolution(input.data, self.args.psf_size) except DensityMapFormatError as e: msg = 'Error reading input MRC file: {0}'.format(e) DeconvolutionApp.exit(msg, code=ExitCodes.INVALID_DATA) self.log('Running {0} iterations...'.format(self.args.iterations)) self.log(' Iteration Loss Correlation Output') for i in range(1, self.args.iterations + 1): embd.run_once() if i % self.args.output_frequency == 0: output = OutputPathBuilder(self.args, i) density = DensityInfo(embd.data, None, None, header=input.header) writer.write_file(output.fullpath, density) self.log('{0:>9}. {1:15.2f} {2:10.4f} {3}'.format( i, embd.loss, embd.correlation, output.filename)) self.log('Done: {0}.'.format(output.fullpath)) def log(self, *a, **k): if self.args.verbose: super(DeconvolutionApp, self).log(*a, **k) class OutputPathBuilder(object): def __init__(self, args, i): basename = os.path.basename(args.mapfile) file, extension = os.path.splitext(basename) self._newfile = '{0}.{1}{2}'.format(file, i, extension) self._path = os.path.join(args.output, self._newfile) @property def fullpath(self): return self._path @property def filename(self): return os.path.basename(self._newfile) class Util(object): @staticmethod def corr(x, y, center=False): if center: x = x - x.mean() y = y - y.mean() return sum(x * y) / sqrt(sum(x * x)) / sqrt(sum(x * x)) class Deconvolution(object): """ Blind deconvolution for n-dimensional images. @param data: EM density map data (data field of L{csb.bio.io.mrc.DensityInfo}) @type data: array @param psf_size: point spread function size @type psf_size: ints @param beta_x: hyperparameters of sparseness constraints @type beta_x: float @param beta_f: hyperparameters of sparseness constraints @type beta_f: float """ def __init__(self, data, psf_size, beta_x=1e-10, beta_f=1e-10, cache=True): self._f = [] self._x = [] self._y = numpy.array(data) self._loss = [] self._corr = [] self._ycache = None self._cache = bool(cache) self._beta_x = float(beta_x) self._beta_f = float(beta_f) shape_psf = (psf_size, psf_size, psf_size) self._initialize(shape_psf) @property def beta_x(self): return self._beta_x @property def beta_f(self): return self._beta_f @property def loss(self): """ Current loss value. """ if len(self._loss) > 0: return float(self._loss[-1]) else: return None @property def correlation(self): """ Current correlation value. """ if len(self._corr) > 0: return float(self._corr[-1]) else: return None @property def data(self): return trim(self._x, self._f.shape) def _initialize(self, shape_psf): """ Initialize with flat image and psf. """ self._f = numpy.ones(shape_psf) self._x = numpy.ones(numpy.array(self._y.shape) + numpy.array(shape_psf) - 1) self._normalize_psf() def _normalize_psf(self): self._f /= self._f.sum() def _calculate_image(self): return convolve(self._f, self._x) def calculate_image(self, cache=False): if cache and self._ycache is not None: return self._ycache else: y = self._calculate_image() if self._cache: self._ycache = y return y def _update_map(self): y = self.calculate_image() N = correlate(self._f, self._y) - self.beta_x D = correlate(self._f, y) self._x *= numpy.clip(N, 1e-300, 1e300) / numpy.clip(D, 1e-300, 1e300) def _update_psf(self): y = self.calculate_image() N = correlate(self._x, self._y) - self.beta_f D = correlate(self._x, y) self._f *= numpy.clip(N, 1e-300, 1e300) / numpy.clip(D, 1e-300, 1e300) self._normalize_psf() def eval_loss(self, cache=False): y = self.calculate_image(cache=cache) return 0.5 * ((self._y - y) ** 2).sum() + \ + self.beta_f * self._f.sum() + self.beta_x * self._x.sum() def eval_corr(self, cache=False): y = self.calculate_image(cache=cache) return Util.corr(self._y, y) def run_once(self): """ Run a single iteration. """ self._loss.append(self.eval_loss(cache=True)) self._corr.append(self.eval_corr(cache=True)) self._update_map() self._update_psf() def run(self, iterations): """ Run multiple iterations. @param iterations: number of iterations to run @type iterations: int """ for i in range(iterations): self.run_once() def main(): AppRunner().run() if __name__ == '__main__': main()