pax_global_header00006660000000000000000000000064145446704700014525gustar00rootroot0000000000000052 comment=94142ffc0433ed1095e8160b3531a43bca0340b0 propka-3.5.1/000077500000000000000000000000001454467047000130275ustar00rootroot00000000000000propka-3.5.1/.gitattributes000066400000000000000000000000401454467047000157140ustar00rootroot00000000000000propka/_version.py export-subst propka-3.5.1/.github/000077500000000000000000000000001454467047000143675ustar00rootroot00000000000000propka-3.5.1/.github/workflows/000077500000000000000000000000001454467047000164245ustar00rootroot00000000000000propka-3.5.1/.github/workflows/python-package.yml000066400000000000000000000042511454467047000220630ustar00rootroot00000000000000# This workflow will install Python dependencies, run tests and lint with a variety of Python versions # For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions name: Tests on: push: branches: '**' pull_request: branches: '**' schedule: # 0 am UTC on Sundays - cron: "0 0 * * 0" jobs: build: runs-on: ubuntu-latest strategy: matrix: python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"] steps: - uses: actions/checkout@v2 - name: Set up Python ${{ matrix.python-version }} uses: actions/setup-python@v2 with: python-version: ${{ matrix.python-version }} - name: Install dependencies run: | python -m pip install --upgrade pip setuptools wheel python -m pip install flake8 pytest python -m pip install coverage if [ -f requirements.txt ]; then python -m pip install -r requirements.txt; fi - name: Lint with flake8 run: | # stop the build if there are Python syntax errors or undefined names flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics - name: Test with pytest and coverage run: | # configure coverage with entries in setup.cfg coverage run -m pytest coverage report -m | tee coverage.txt coverage html - name: Upload coverage to https://codecov.io/gh/jensengroup/propka run: bash <(curl -s https://codecov.io/bash) - name: Store coverage text results uses: actions/upload-artifact@v2 with: name: coverage-text path: coverage.txt - name: Store coverage HTML results uses: actions/upload-artifact@v2 with: name: coverage-html path: htmlcov/* static_type_check: runs-on: ubuntu-latest steps: - uses: actions/checkout@v2 - uses: actions/setup-python@v2 with: python-version: "3.12" - run: python -m pip install mypy types-setuptools - run: mypy propka-3.5.1/.gitignore000066400000000000000000000002651454467047000150220ustar00rootroot00000000000000 # Compiled python files *.py[cod] # PIP stuff *.egg-info # Visual studio code .vscode # editor files *~ # generated files docs/build docs/source/api/*.rst build/ dist/ .coverage propka-3.5.1/.pylintrc000066400000000000000000000000531454467047000146720ustar00rootroot00000000000000[MESSAGES CONTROL] disable = no-else-returnpropka-3.5.1/.readthedocs.yaml000066400000000000000000000020131454467047000162520ustar00rootroot00000000000000# Read the Docs configuration file for Sphinx projects # See https://docs.readthedocs.io/en/stable/config-file/v2.html for details # Required version: 2 # Set the OS, Python version and other tools you might need build: os: ubuntu-22.04 tools: python: "3.12" # You can also specify other tool versions: # nodejs: "20" # rust: "1.70" # golang: "1.20" # Build documentation in the "docs/" directory with Sphinx sphinx: configuration: docs/source/conf.py # You can configure Sphinx to use a different builder, for instance use the dirhtml builder for simpler URLs # builder: "dirhtml" # Fail on all warnings to avoid broken references # fail_on_warning: true # Optionally build your docs in additional formats such as PDF and ePub # formats: # - pdf # - epub # Optional but recommended, declare the Python requirements required # to build your documentation # See https://docs.readthedocs.io/en/stable/guides/reproducible-builds.html python: install: - requirements: docs/requirements.txt propka-3.5.1/LICENSE000066400000000000000000000576471454467047000140570ustar00rootroot00000000000000 GNU LESSER GENERAL PUBLIC LICENSE Version 2.1, February 1999 Copyright (C) 1991, 1999 Free Software Foundation, Inc. 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. 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END OF TERMS AND CONDITIONS propka-3.5.1/MANIFEST.in000066400000000000000000000003071454467047000145650ustar00rootroot00000000000000include README.md INSTALL include setup.py setup.cfg include propka.cfg include versioneer.py include propka/_version.py # Python type annotation declarations, see PEP-561 include propka/py.typed propka-3.5.1/README.md000066400000000000000000000106561454467047000143160ustar00rootroot00000000000000# PROPKA 3 ![Tests](https://github.com/jensengroup/propka/workflows/Tests/badge.svg) [![codecov](https://codecov.io/gh/jensengroup/propka/branch/master/graph/badge.svg)](https://codecov.io/gh/jensengroup/propka) [![PyPI version](https://badge.fury.io/py/propka.svg)](https://badge.fury.io/py/propka) [![RTD status](https://readthedocs.org/projects/propka/badge/)](https://propka.readthedocs.io/) PROPKA predicts the pKa values of ionizable groups in proteins (version 3.0) and protein-ligand complexes (version 3.1 and later) based on the 3D structure. For proteins without ligands, both version should produce the same result. The method is described in the following papers, which you should cite in publications: * Sondergaard, Chresten R., Mats HM Olsson, Michal Rostkowski, and Jan H. Jensen. "Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values." Journal of Chemical Theory and Computation 7, no. 7 (2011): 2284-2295. doi:[10.1021/ct200133y](https://doi.org/10.1021/ct200133y) * Olsson, Mats HM, Chresten R. Sondergaard, Michal Rostkowski, and Jan H. Jensen. "PROPKA3: consistent treatment of internal and surface residues in empirical pKa predictions." Journal of Chemical Theory and Computation 7, no. 2 (2011): 525-537. doi:[10.1021/ct100578z](https://doi.org/10.1021/ct100578z) ## PROPKA versions The code in this repository is named _PROPKA 3_ and it is based on the original PROPKA 3.1 release (described in the papers above). It has undergone various changes, which is reflected in the version numbering. For instance, version 3.2 contains a number of API changes and code refactoring that introduce incompatibilities between the original 3.1 release and the more recent versions. In the future, we will increase the minor version number to indicate further changes to the code base (e.g., release 3.4 or 3.5). The major release number is not expected to change unless major changes to the underlying algorithms are implemented. ## Requirements PROPKA 3 requires Python 3.8 or higher. Additional requirements are specified in the `requirements.txt` file and automatically satisfied when installing with [pip](https://pip.pypa.io). ## Installation PROPKA can be installed on your own computer (as described below) or run from a [web interface](http://server.poissonboltzmann.org) (please [register](http://eepurl.com/by4eQr) first). ### PIP-based installation The easiest way to install PROPKA is via the [PyPI archive](https://pypi.org/project/PROPKA/) with the command pip install propka This installation will install the `propka` Python module and the `propka3` executable script. As always, a virtual environment (e.g., via [virtualenv](https://pypi.org/project/virtualenv/)) is recommended when installing packages. ### Source-based installation The source code can be installed by cloning the repository or unpacking from a source code archive and running pip install . in the source directory. For the purposes of testing or development, you may prefer to install PROPKA as an editable module via PIP by running pip install -e . in the source directory. ## Getting started PROPKA can be used either as a module or via the installed script; i.e., either propka3 or python -m propka works for invoking PROPKA. A brief list of available options can be obtained by running PROPKA with no options: propka3 A longer list of options and descriptions is available using the `--help` option: propka3 --help Most users run PROPKA by invoking the program with a PDB file as its argument; e.g., propka3 1hpx.pdb ## Testing (for developers) Please see [`tests/README.md`](tests/README.md) for testing instructions. Please run these tests after making changes to the code and _before_ pushing commits. ## Additional documentation Additional documentation can be found at https://propka.readthedocs.io/. ## References / Citations Please cite these references in publications: * Sondergaard, Chresten R., Mats HM Olsson, Michal Rostkowski, and Jan H. Jensen. "Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values." Journal of Chemical Theory and Computation 7, no. 7 (2011): 2284-2295. * Olsson, Mats HM, Chresten R. Sondergaard, Michal Rostkowski, and Jan H. Jensen. "PROPKA3: consistent treatment of internal and surface residues in empirical pKa predictions." Journal of Chemical Theory and Computation 7, no. 2 (2011): 525-537. propka-3.5.1/docs/000077500000000000000000000000001454467047000137575ustar00rootroot00000000000000propka-3.5.1/docs/Makefile000066400000000000000000000023311454467047000154160ustar00rootroot00000000000000# Minimal makefile for Sphinx documentation # # You can set these variables from the command line, and also # from the environment for the first two. SPHINXOPTS ?= SPHINXBUILD ?= sphinx-build SOURCEDIR = source BUILDDIR = build # Put it first so that "make" without argument is like "make help". help: @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) .PHONY: help Makefile ghpages # Catch-all target: route all unknown targets to Sphinx using the new # "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS). %: Makefile @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) # push to this repo's gh-pages (must be named origin and must have a gh-pages branch) REPONAME = origin ghpages: html -(ORIGIN_REMOTE_URL=`git config --get remote.$(REPONAME).url`; \ rev=`git rev-parse --short HEAD`; \ cd $(BUILDDIR)/$^ \ && git init \ && git remote add origin $${ORIGIN_REMOTE_URL} \ && git fetch --depth 50 origin gh-pages \ && git reset origin/gh-pages \ && touch .nojekyll \ && git add -A . \ && git diff-index --quiet HEAD -- || git commit -m "updated sphinx docs from $${rev}" \ && git push -q origin HEAD:gh-pages) rm -rf $(BUILDDIR)/$^/.git propka-3.5.1/docs/make.bat000066400000000000000000000014371454467047000153710ustar00rootroot00000000000000@ECHO OFF pushd %~dp0 REM Command file for Sphinx documentation if "%SPHINXBUILD%" == "" ( set SPHINXBUILD=sphinx-build ) set SOURCEDIR=source set BUILDDIR=build if "%1" == "" goto help %SPHINXBUILD% >NUL 2>NUL if errorlevel 9009 ( echo. echo.The 'sphinx-build' command was not found. Make sure you have Sphinx echo.installed, then set the SPHINXBUILD environment variable to point echo.to the full path of the 'sphinx-build' executable. Alternatively you echo.may add the Sphinx directory to PATH. echo. echo.If you don't have Sphinx installed, grab it from echo.http://sphinx-doc.org/ exit /b 1 ) %SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O% goto end :help %SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O% :end popd propka-3.5.1/docs/requirements.txt000066400000000000000000000001341454467047000172410ustar00rootroot00000000000000sphinx==5.3.0 sphinx_rtd_theme==1.1.1 sphinx_sitemap==2.5.1 readthedocs-sphinx-search==0.1.1propka-3.5.1/docs/source/000077500000000000000000000000001454467047000152575ustar00rootroot00000000000000propka-3.5.1/docs/source/_templates/000077500000000000000000000000001454467047000174145ustar00rootroot00000000000000propka-3.5.1/docs/source/_templates/autosummary/000077500000000000000000000000001454467047000220025ustar00rootroot00000000000000propka-3.5.1/docs/source/_templates/autosummary/module.rst000066400000000000000000000020641454467047000240230ustar00rootroot00000000000000{{ fullname | escape | underline}} .. automodule:: {{ fullname }} :members: {% block attributes %} {% if attributes %} .. rubric:: Module Attributes .. autosummary:: {% for item in attributes %} {{ item }} {%- endfor %} {% endif %} {% endblock %} {% block functions %} {% if functions %} .. rubric:: {{ _('Functions') }} .. autosummary:: {% for item in functions %} {{ item }} {%- endfor %} {% endif %} {% endblock %} {% block classes %} {% if classes %} .. rubric:: {{ _('Classes') }} .. autosummary:: {% for item in classes %} {{ item }} {%- endfor %} {% endif %} {% endblock %} {% block exceptions %} {% if exceptions %} .. rubric:: {{ _('Exceptions') }} .. autosummary:: {% for item in exceptions %} {{ item }} {%- endfor %} {% endif %} {% endblock %} {% block modules %} {% if modules %} .. rubric:: Modules .. autosummary:: :toctree: :recursive: {% for item in modules %} {{ item }} {%- endfor %} {% endif %} {% endblock %} propka-3.5.1/docs/source/api.rst000066400000000000000000000021501454467047000165600ustar00rootroot00000000000000.. -*- coding: utf-8 -*- =============== API Reference =============== The :program:`propka3` command provides a command-line interface to PROPKA 3's functionality. It is built on classes and functions in the :mod:`propka` module. The API of :mod:`propka` is documented here for developers who might want to directly use the PROPKA 3 code. .. Note:: The API is still changing and there is currently no guarantee that it will remain stable between minor releases. .. currentmodule:: propka .. module:: propka Data structures =============== .. autosummary:: :toctree: api atom bonds group conformation_container molecular_container I/O === .. autosummary:: :toctree: api input lib output parameters hybrid36 ligand_pka_values run version Structure processing ==================== .. autosummary:: :toctree: api protonate hydrogens ligand Calculations ============ .. autosummary:: :toctree: api calculations coupled_groups determinant determinants energy iterative vector_algebra propka-3.5.1/docs/source/changelog.rst000066400000000000000000000135071454467047000177460ustar00rootroot00000000000000********* Changelog ********* 3.5.1 (2023-12-31) ================== Changes ------- * Add more static typing and associated tests (`#177 `_ and `#172 `_) * Refactor deprecated ``pkg_resources`` usage (`#176 `_) * Increase number of valence electrons for ligand atoms (`#169 `_ and `#170 `_) Fixes ----- * Fix topping up from all conformations, not just first (`#167 `_) 3.5.0 (2023-02-13) ================== Changes ------- * Remove support for Python 3.6 and 3.7; add support for up to Python 3.11 (`#154 `_ and `#150 `_) * Add context manager for ``open_file_for_reading`` (`#133 `_) Fixes ----- * Fix precision of ``MolecularContainer.get_pi()`` (`#148 `_) * Rename vanadium from ``Va`` to ``V`` (`#141 `_) * Fix rounding issues in folding profile reporting (`#124 `_) * Fix malfunctioning ``-g -w`` command line options (`#124 `_) v3.4.0 (2020-12-19) =================== Changes ------- * Removed PROPKA input support and argument ``--generate-propka-input`` (`#99 `_) * Add Python 3.9 support to continuous integration. (`#101 `_) * Removed logging abstraction from code to facilitate debugging and reduce code bloat. (`#108 `_) Fixes ----- * Fixed bug that raised exception when missing amide nitrogen or oxygen. (`#17 `_) * ``propka --version`` now shows the program version and exits. Previously this option took a version argument to specify the sub-version of propka. However, this was non-functional at least since 2012. (`#89 `_) * Fix pI reporting in last line of :file:`.pka` file. (``_) * Report correct version in :file:`.pka` file header. (``_) * Fix handling of multi-model PDB without MODEL 1 entry. (``_) * Fixed bug and sped up algorithm for identifying bonds via bounding boxes. (`#97 `_, `#110 `_) * Fixed bug in ``propka --display-coupled-residues`` that crashed the program. (`#105 `_) v3.3.0 (2020-07-18) =================== Additions --------- * Add Sphinx documentation on `readthedocs.io `_ (`#69 `_, `#76 `_, `#79 `_) Changes ------- * Updated :func:`read_molecule_file` to accept file-like objects. (`#83 `_) * Use `versioneer `_ for version management. (`#87 `_) * Add `code coverage `_ to continuous integration pipeline. (`#62 `_, `#71 `_, `#76 `_) Fixes ----- * Bundle required JSON files with package. (`#48 `_) * Fixed :class:`KeyError` bug in :func:`read_parameter_file`. (`#65 `_) * Update links to web server. (`#80 `_) * Fixed PDB reading for PROPKA "single" runs. (`#82 `_) v3.2.0 (2020-06-19) =================== Additions --------- * Significantly expanded testing framework. (`#30 `_, `#36 `_, `#37 `_) Changes ------- * Improved ability to use PROPKA as a module in other Python scripts. (`#8 `_) * Improved output via :mod:`logging`. (`#11 `_, `#12 `_) * Replaced data/parameter pickle file with human-readable JSON. (`#29 `_) * Significant delinting and formatting standardization against PEP8. (`#33 `_, `#40 `_) * Improved package documentation. (`#41 `_, `#61 `_) * Significant package refactoring. (`#46 `_, `#47 `_, `#59 `_) * Simplify module import structure. (`#49 `_, `#61 `_) * Improved tempfile handling. (`#61 `_) v3.1.0 ====== *Archaeologists wanted* to help us document the history of the code in versions 3.1.0 and earlier.propka-3.5.1/docs/source/command.rst000066400000000000000000000075741454467047000174440ustar00rootroot00000000000000.. -*- coding: utf-8 -*- .. _propka3-command: ============================ :program:`propka3` command ============================ PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure. The :program:`propka3` command has the following options:: propka3 [-h] [-f FILENAMES] [-r REFERENCE] [-c CHAINS] [-i TITRATE_ONLY] [-t THERMOPHILES] [-a ALIGNMENT] [-m MUTATIONS] [-v VERSION_LABEL] [-p PARAMETERS] [--log-level {DEBUG,INFO,WARNING,ERROR,CRITICAL}] [-o PH] [-w WINDOW WINDOW WINDOW] [-g GRID GRID GRID] [--mutator MUTATOR] [--mutator-option MUTATOR_OPTIONS] [-d] [-l] [-k] [-q] [--protonate-all] input_pdb .. program:: propka3 .. option:: input_pdb read data from file .. option:: -h, --help show this help message and exit .. option:: -f FILENAMES, --file FILENAMES read data from , i.e. is added to arguments (default: []) .. option:: -r REFERENCE, --reference REFERENCE setting which reference to use for stability calculations [neutral/low-pH] (default: neutral) .. option:: -c CHAINS, --chain CHAINS creating the protein with only a specified chain. Specify " " for chains without ID [all] (default: None) .. option:: -i TITRATE_ONLY, --titrate_only TITRATE_ONLY Treat only the specified residues as titratable. Value should be a comma-separated list of "chain:resnum" values; for example: ``-i "A:10,A:11"`` (default: None) .. option:: -t THERMOPHILES, --thermophile THERMOPHILES defining a thermophile filename; usually used in 'alignment-mutations' (default: None) .. option:: -a ALIGNMENT, --alignment ALIGNMENT alignment file connecting and [.pir] (default: None) .. option:: -m MUTATIONS, --mutation MUTATIONS specifying mutation labels which is used to modify according to, e.g. N25R/N181D (default: None) .. option:: --version show program's version number and exit .. option:: -p PARAMETERS, --parameters PARAMETERS set the parameter file (default: /propka/propka/propka.cfg) .. option:: --log-level {DEBUG,INFO,WARNING,ERROR,CRITICAL} logging level verbosity (default: INFO) .. option:: -o PH, --pH PH setting pH-value used in e.g. stability calculations (default: 7.0) .. option:: -w WINDOW WINDOW WINDOW, --window WINDOW WINDOW WINDOW setting the pH-window to show e.g. stability profiles (default: (0.0, 14.0, 1.0)) .. option:: -g GRID GRID GRID, --grid GRID GRID GRID setting the pH-grid to calculate e.g. stability related properties (default: (0.0, 14.0, 0.1)) .. option:: --mutator MUTATOR setting approach for mutating [alignment/scwrl/jackal] (default: None) .. option:: --mutator-option MUTATOR_OPTIONS setting property for mutator [e.g. type="side-chain"] (default: None) .. option:: -d, --display-coupled-residues Displays alternative pKa values due to coupling of titratable groups (default: False) .. option:: -l, --reuse-ligand-mol2-files Reuses the ligand mol2 files allowing the user to alter ligand bond orders (default: False) .. option:: -k, --keep-protons Keep protons in input file (default: False) .. option:: -q, --quiet suppress non-warning messages (default: None) .. option:: --protonate-all Protonate all atoms (will not influence pKa calculation) (default: False) propka-3.5.1/docs/source/conf.py000066400000000000000000000062211454467047000165570ustar00rootroot00000000000000# -*- coding: utf-8 -*- # Configuration file for the Sphinx documentation builder. # # This file only contains a selection of the most common options. For a full # list see the documentation: # https://www.sphinx-doc.org/en/master/usage/configuration.html # -- Path setup -------------------------------------------------------------- # If extensions (or modules to document with autodoc) are in another directory, # add these directories to sys.path here. If the directory is relative to the # documentation root, use os.path.abspath to make it absolute, like shown here. # import os import sys # make sure sphinx always uses the current branch sys.path.insert(0, os.path.abspath('../..')) # https://sphinx-rtd-theme.readthedocs.io/en/stable/ import sphinx_rtd_theme # -- Project information ----------------------------------------------------- project = 'PROPKA 3' author = ('Jan H. Jensen, Chresten R. Søndergaard, Mats H. M. Olsson, ' 'Michał Rostkowski, Nathan A. Baker, Matvey Adzhigirey, ' 'Oliver Beckstein, Jimmy Charnley Kromann, Mike Beachy, ' 'Toni G, Thomas Holder, Irfan Alibay') copyright = '2020, ' + author # The full version, including alpha/beta/rc tags release = __import__('propka').__version__ # -- General configuration --------------------------------------------------- # Add any Sphinx extension module names here, as strings. They can be extensions # coming with Sphinx (named 'sphinx.ext.*') or your custom ones. extensions = ['sphinx.ext.autodoc', 'sphinx.ext.intersphinx', 'sphinx.ext.mathjax', 'sphinx.ext.viewcode', 'sphinx.ext.napoleon', 'sphinx.ext.todo', 'sphinx.ext.autosummary', 'sphinx_sitemap', 'sphinx_rtd_theme'] mathjax_path = 'https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.0/MathJax.js?config=TeX-AMS-MML_HTMLorMML' # for sitemap with https://github.com/jdillard/sphinx-sitemap # change if we put it under a custom domain; for right now, assume RTD site_url = "https://propka.readthedocs.io" # Add any paths that contain templates here, relative to this directory. templates_path = ['_templates'] # List of patterns, relative to source directory, that match files and # directories to ignore when looking for source files. # This pattern also affects html_static_path and html_extra_path. exclude_patterns = [] # https://www.sphinx-doc.org/en/master/usage/extensions/autosummary.html # We use a customized _templates/autosummary/module.rst to document members, too. autosummary_generate = True autosummary_imported_members = False autosummary_generate_overwrite = True # -- Options for HTML output ------------------------------------------------- # The theme to use for HTML and HTML Help pages. See the documentation for # a list of builtin themes. # html_theme = 'sphinx_rtd_theme' # Add any paths that contain custom static files (such as style sheets) here, # relative to this directory. They are copied after the builtin static files, # so a file named "default.css" will overwrite the builtin "default.css". html_static_path = ['_static'] # Enable intersphinx mapping intersphinx_mapping = {'python': ('https://docs.python.org/3', None)} propka-3.5.1/docs/source/index.rst000066400000000000000000000037061454467047000171260ustar00rootroot00000000000000.. -*- coding: utf-8 -*- .. PROPKA 3 documentation master file, created by sphinx-quickstart on Fri Jun 19 11:12:18 2020. You can adapt this file completely to your liking, but it should at least contain the root `toctree` directive. .. |pKa| replace:: :math:`\text{p}K_\text{a}` ==================================== PROPKA 3: Heuristic |pKa| prediction ==================================== :Release: |release| :Date: |today| PROPKA 3 predicts the |pKa| values of ionizable groups in proteins [Sondergaard2011]_ and protein-ligand complexes based on the 3D structure [Olsson2011]_. This package installs the :ref:`propka3 command ` and the :mod:`propka` Python package. License and source code ======================= PROPKA 3 is released under the `GNU Lesser General Public License v2.1`_ (see the files *LICENSE* in the repository for details). Source code is available in the public GitHub repository https://github.com/jensengroup/propka. Getting help ============ Please report *bugs and feature requests* for PROPKA through the `Issue Tracker`_. Contributing ============ PROPKA welcomes new contributions. To contribute code, submit a *pull request* against the master branch in the `propka repository`_. Citation ======== If you use PROPKA 3 in published work please cite [Sondergaard2011]_ and [Olsson2011]_. Indices and tables ================== * :ref:`genindex` * :ref:`modindex` * :ref:`search` .. links .. _`GNU Lesser General Public License v2.1`: https://www.gnu.org/licenses/old-licenses/lgpl-2.1.en.html .. _propka repository: https://github.com/jensengroup/propka .. _issue tracker: https://github.com/jensengroup/propka/issues .. Hide the contents from the front page because they are already in .. the side bar in the rtd sphinx style .. Contents .. ======== .. toctree:: :maxdepth: 3 :hidden: installation quickstart command api changelog references propka-3.5.1/docs/source/installation.rst000066400000000000000000000023731454467047000205170ustar00rootroot00000000000000.. -*- coding: utf-8 -*- ============== Installation ============== PROPKA 3 requires Python 3.8 or higher. Additional requirements are specified in the :file:`requirements.txt` file and automatically satisfied when installing with pip_. ``pip``-based installation ========================== The easiest way to install a release of PROPKA 3 is from the `PyPI archive`_ with the command .. code-block:: bash pip install --upgrade propka This installation will install the :mod:`propka` Python module and the :program:`propka3` executable script. As always, a virtual environment (e.g., via `virtualenv`_) is recommended when installing packages. Source-based installation ========================= The source code can be installed by cloning the `repository`_ or unpacking from a source code archive and running .. code-block:: bash pip install . in the source directory. For the purposes of testing or development, you may prefer to install PROPKA as an editable module via pip_ by running .. code-block:: bash pip install -e . in the source directory. .. _pip: https://pip.pypa.io/ .. _PyPI archive: https://pypi.org/project/PROPKA/ .. _virtualenv: https://pypi.org/project/virtualenv/ .. _repository: https://github.com/jensengroup/propka propka-3.5.1/docs/source/quickstart.rst000066400000000000000000000215251454467047000202100ustar00rootroot00000000000000.. -*- coding: utf-8 -*- .. |pKa| replace:: :math:`\text{p}K_\text{a}` ================== Quickstart Guide ================== PROPKA can be used either via the installed script :program:`propka3` or as a Python module. When using the :ref:`propka3-command`, use .. code-block:: bash propka3 FILENAME As a module (:mod:`propka`), also provide the input filename .. code-block:: bash python -m propka FILENAME In both cases, additional options may be added, as described in more detail for the :ref:`propka3-command`. Predicting protein residue |pKa| values ======================================= Most users run PROPKA by invoking the :program:`propka3` program with a PDB file as its argument; e.g., for PDB 1HPX_ (HIV-1 protease complexed with the inhibitor KNI-272) .. code-block:: bash propka3 1hpx.pdb In this example, |pKa| values of titratable protein residues and titratable groups of the inhibitor KNI are calculated. The output looks similar to the following (many lines omitted as "..."). It is also contained in the output file :file:`1hpx.pka` that is automatically written:: propka3.2 2020-06-19 ... ... Found NAR group: 1530- N1 900-KNI (B) [ 7.907 1.459 5.427] N Found O3 group: 1531- O1 900-KNI (B) [ 5.235 3.791 9.082] O Found O2 group: 1532- O3 900-KNI (B) [ 3.327 4.297 11.852] O Found NAM group: 1533- N2 900-KNI (B) [ 3.955 2.384 10.893] N Found O2 group: 1539- O6 900-KNI (B) [ 3.758 -0.629 12.111] O Found NAM group: 1541- N3 900-KNI (B) [ 4.496 0.982 13.492] N Found O2 group: 1542- O4 900-KNI (B) [ 6.324 -1.234 17.045] O Found OH group: 1548- O2 900-KNI (B) [ 4.949 0.934 16.427] O Found O2 group: 1559- O5 900-KNI (B) [ 6.746 -3.574 14.588] O Found NAM group: 1560- N5 900-KNI (B) [ 7.637 -4.575 16.403] N ------------------------------------------------------------------------------------------------------- Calculating pKas for Conformation container 1A with 1878 atoms and 480 groups ------------------------------------------------------------------------------------------------------- --------- ----- ------ --------------------- -------------- -------------- -------------- DESOLVATION EFFECTS SIDECHAIN BACKBONE COULOMBIC RESIDUE pKa BURIED REGULAR RE HYDROGEN BOND HYDROGEN BOND INTERACTION --------- ----- ------ --------- --------- -------------- -------------- -------------- ASP 25 A 5.07* 100 % 4.30 617 0.19 0 -0.85 KNI O4 B -0.63 GLY 27 A 0.07 ASP 29 A ASP 25 A -0.85 KNI O2 B -0.09 ALA 28 A 0.00 XXX 0 X ASP 25 A -0.84 ASP 25 B -0.04 GLY 27 B 0.00 XXX 0 X ASP 29 A 3.11 50 % 1.20 420 0.13 0 -0.68 ARG 87 A 0.00 XXX 0 X -0.04 LYS 45 A ASP 29 A -0.28 ARG 8 B 0.00 XXX 0 X -0.47 ARG 87 A ASP 29 A 0.00 XXX 0 X 0.00 XXX 0 X -0.54 ARG 8 B ASP 30 A 4.62 59 % 1.30 446 0.00 0 -0.11 LYS 45 A 0.00 XXX 0 X -0.07 ARG 87 A ASP 30 A 0.00 XXX 0 X 0.00 XXX 0 X -0.01 ARG 8 B ASP 30 A 0.00 XXX 0 X 0.00 XXX 0 X 0.29 ASP 29 A ASP 30 A 0.00 XXX 0 X 0.00 XXX 0 X -0.57 LYS 45 A ASP 60 A 2.55 0 % 0.41 249 0.00 0 -0.40 THR 74 A 0.00 XXX 0 X -0.02 LYS 45 A ASP 60 A -0.85 LYS 43 A 0.00 XXX 0 X -0.38 LYS 43 A ... ... ... ARG 87 B 12.28 45 % -1.40 407 0.00 0 0.77 ASP 29 B 0.00 XXX 0 X 0.10 ASP 30 B ARG 87 B 0.00 XXX 0 X 0.00 XXX 0 X -0.19 ARG 8 A ARG 87 B 0.00 XXX 0 X 0.00 XXX 0 X 0.50 ASP 29 B N+ 1 B 8.96 0 % -0.39 235 0.00 0 0.85 C- 99 A 0.00 XXX 0 X 0.07 CYS 67 B N+ 1 B 0.00 XXX 0 X 0.00 XXX 0 X 0.04 CYS 95 B N+ 1 B 0.00 XXX 0 X 0.00 XXX 0 X 0.38 C- 99 A KNI N1 B 4.60 0 % -0.36 273 0.00 0 0.00 XXX 0 X 0.00 XXX 0 X -0.03 ARG 8 A Coupled residues (marked *) were detected.Please rerun PropKa with the --display-coupled-residues or -d option for detailed information. -------------------------------------------------------------------------------------------------------- SUMMARY OF THIS PREDICTION Group pKa model-pKa ligand atom-type ASP 25 A 5.07 3.80 ASP 29 A 3.11 3.80 ASP 30 A 4.62 3.80 ASP 60 A 2.55 3.80 ASP 25 B 9.28 3.80 ASP 29 B 1.78 3.80 ASP 30 B 4.91 3.80 ASP 60 B 2.13 3.80 GLU 21 A 4.78 4.50 GLU 34 A 3.93 4.50 GLU 35 A 3.65 4.50 GLU 65 A 3.89 4.50 GLU 21 B 4.73 4.50 GLU 34 B 3.36 4.50 GLU 35 B 4.07 4.50 GLU 65 B 3.70 4.50 C- 99 A 2.08 3.20 C- 99 B 2.11 3.20 HIS 69 A 6.98 6.50 HIS 69 B 7.11 6.50 CYS 67 A 9.41 9.00 CYS 95 A 11.68 9.00 CYS 67 B 9.82 9.00 CYS 95 B 11.61 9.00 TYR 59 A 9.67 10.00 TYR 59 B 9.54 10.00 LYS 14 A 10.43 10.50 LYS 20 A 10.32 10.50 LYS 43 A 11.41 10.50 LYS 45 A 10.54 10.50 LYS 55 A 10.42 10.50 LYS 70 A 10.92 10.50 LYS 14 B 10.55 10.50 LYS 20 B 11.01 10.50 LYS 43 B 11.43 10.50 LYS 45 B 10.47 10.50 LYS 55 B 10.41 10.50 LYS 70 B 11.07 10.50 ARG 8 A 13.96 12.50 ARG 41 A 12.41 12.50 ARG 57 A 14.40 12.50 ARG 87 A 12.35 12.50 ARG 8 B 12.76 12.50 ARG 41 B 12.42 12.50 ARG 57 B 13.73 12.50 ARG 87 B 12.28 12.50 N+ 1 A 8.96 8.00 N+ 1 B 8.96 8.00 KNI N1 B 4.60 5.00 NAR Writing 1hpx.pka Some of the important contents: - The section *Calculating pKas for Conformation container 1A with 1878 atoms and 480 groups* lists details on the calculations for all ionizable residues. It indicates the considerations that went into a |pKa| estimate such as hydrogen bonds and Coulomb interactions. It also indicates if there is potentially coupling between residues. - Values with "XXX" placeholders are not calculated (but appear to maintain the formatting). - The section *SUMMARY OF THIS PREDICTION* lists the predicted |pKa| for each residue together with the model |pKa| (the "default" value). - Ligand values are labeled with the residue name of the ligand, in this case "KNI". .. todo:: More detailed discussion of output. Getting help ============ A brief list of available options can be obtained by running PROPKA with no options. A longer list of options and descriptions is available using the :option:`propka3 --help` option: .. code-block:: bash propka3 --help .. links .. _1HPX: https://www.rcsb.org/structure/1HPX propka-3.5.1/docs/source/references.rst000066400000000000000000000015771454467047000201440ustar00rootroot00000000000000.. -*- coding: utf-8 -*- ============ References ============ .. [Sondergaard2011] C. R. Søndergaard, M. H. M. Olsson, M. Rostkowski, and J. H. Jensen. Improved treatment of ligands and coupling effects in empirical calculation and rationalization of pKa values. *Journal of Chemical Theory and Computation*, 7(7):2284–2295, 2011. doi: `10.1021/ct200133y `_ .. [Olsson2011] M. H. M. Olsson, C. R. Søndergaard, M. Rostkowski, and J. H. Jensen. PROPKA3: Consistent treat- ment of internal and surface residues in empirical pKa predictions. *Journal of Chemical Theory and Computation*, 7(2):525–537, 2011. doi: `10.1021/ct100578z `_ propka-3.5.1/propka/000077500000000000000000000000001454467047000143235ustar00rootroot00000000000000propka-3.5.1/propka/__init__.py000066400000000000000000000020461454467047000164360ustar00rootroot00000000000000"""PROPKA 3 See https://github.com/jensengroup/propka for more information. Please cite these PROPKA references in publications: * Sondergaard, Chresten R., Mats HM Olsson, Michal Rostkowski, and Jan H. Jensen. "Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values." Journal of Chemical Theory and Computation 7, no. 7 (2011): 2284-2295. * Olsson, Mats HM, Chresten R. Sondergaard, Michal Rostkowski, and Jan H. Jensen. "PROPKA3: consistent treatment of internal and surface residues in empirical pKa predictions." Journal of Chemical Theory and Computation 7, no. 2 (2011): 525-537. """ __all__ = ["atom", "bonds", "calculations", "conformation_container", "coupled_groups", "determinant", "determinants", "group", "hybrid36", "iterative", "input", "lib", "ligand_pka_values", "ligand", "molecular_container", "output", "parameters", "protonate", "run", "vector_algebra", "version"] from . import _version __version__ = _version.get_versions()['version'] propka-3.5.1/propka/__main__.py000066400000000000000000000002261454467047000164150ustar00rootroot00000000000000"""Allow the PROPKA package to be run as a program. For example, `python -m propka` """ from .run import main if __name__ == "__main__": main() propka-3.5.1/propka/_version.py000066400000000000000000000577611454467047000165410ustar00rootroot00000000000000 # This file helps to compute a version number in source trees obtained from # git-archive tarball (such as those provided by githubs download-from-tag # feature). Distribution tarballs (built by setup.py sdist) and build # directories (produced by setup.py build) will contain a much shorter file # that just contains the computed version number. # This file is released into the public domain. # Generated by versioneer-0.29 # https://github.com/python-versioneer/python-versioneer """Git implementation of _version.py.""" import errno import os import re import subprocess import sys from typing import Any, Callable, Dict, List, Optional, Tuple import functools def get_keywords() -> Dict[str, str]: """Get the keywords needed to look up the version information.""" # these strings will be replaced by git during git-archive. # setup.py/versioneer.py will grep for the variable names, so they must # each be defined on a line of their own. _version.py will just call # get_keywords(). git_refnames = " (HEAD -> master, tag: v3.5.1)" git_full = "94142ffc0433ed1095e8160b3531a43bca0340b0" git_date = "2024-01-01 18:13:12 -0800" keywords = {"refnames": git_refnames, "full": git_full, "date": git_date} return keywords class VersioneerConfig: """Container for Versioneer configuration parameters.""" VCS: str style: str tag_prefix: str parentdir_prefix: str versionfile_source: str verbose: bool def get_config() -> VersioneerConfig: """Create, populate and return the VersioneerConfig() object.""" # these strings are filled in when 'setup.py versioneer' creates # _version.py cfg = VersioneerConfig() cfg.VCS = "git" cfg.style = "pep440" cfg.tag_prefix = "v" cfg.parentdir_prefix = "propka-" cfg.versionfile_source = "propka/_version.py" cfg.verbose = False return cfg class NotThisMethod(Exception): """Exception raised if a method is not valid for the current scenario.""" LONG_VERSION_PY: Dict[str, str] = {} HANDLERS: Dict[str, Dict[str, Callable]] = {} def register_vcs_handler(vcs: str, method: str) -> Callable: # decorator """Create decorator to mark a method as the handler of a VCS.""" def decorate(f: Callable) -> Callable: """Store f in HANDLERS[vcs][method].""" if vcs not in HANDLERS: HANDLERS[vcs] = {} HANDLERS[vcs][method] = f return f return decorate def run_command( commands: List[str], args: List[str], cwd: Optional[str] = None, verbose: bool = False, hide_stderr: bool = False, env: Optional[Dict[str, str]] = None, ) -> Tuple[Optional[str], Optional[int]]: """Call the given command(s).""" assert isinstance(commands, list) process = None popen_kwargs: Dict[str, Any] = {} if sys.platform == "win32": # This hides the console window if pythonw.exe is used startupinfo = subprocess.STARTUPINFO() startupinfo.dwFlags |= subprocess.STARTF_USESHOWWINDOW popen_kwargs["startupinfo"] = startupinfo for command in commands: try: dispcmd = str([command] + args) # remember shell=False, so use git.cmd on windows, not just git process = subprocess.Popen([command] + args, cwd=cwd, env=env, stdout=subprocess.PIPE, stderr=(subprocess.PIPE if hide_stderr else None), **popen_kwargs) break except OSError as e: if e.errno == errno.ENOENT: continue if verbose: print("unable to run %s" % dispcmd) print(e) return None, None else: if verbose: print("unable to find command, tried %s" % (commands,)) return None, None stdout = process.communicate()[0].strip().decode() if process.returncode != 0: if verbose: print("unable to run %s (error)" % dispcmd) print("stdout was %s" % stdout) return None, process.returncode return stdout, process.returncode def versions_from_parentdir( parentdir_prefix: str, root: str, verbose: bool, ) -> Dict[str, Any]: """Try to determine the version from the parent directory name. Source tarballs conventionally unpack into a directory that includes both the project name and a version string. We will also support searching up two directory levels for an appropriately named parent directory """ rootdirs = [] for _ in range(3): dirname = os.path.basename(root) if dirname.startswith(parentdir_prefix): return {"version": dirname[len(parentdir_prefix):], "full-revisionid": None, "dirty": False, "error": None, "date": None} rootdirs.append(root) root = os.path.dirname(root) # up a level if verbose: print("Tried directories %s but none started with prefix %s" % (str(rootdirs), parentdir_prefix)) raise NotThisMethod("rootdir doesn't start with parentdir_prefix") @register_vcs_handler("git", "get_keywords") def git_get_keywords(versionfile_abs: str) -> Dict[str, str]: """Extract version information from the given file.""" # the code embedded in _version.py can just fetch the value of these # keywords. When used from setup.py, we don't want to import _version.py, # so we do it with a regexp instead. This function is not used from # _version.py. keywords: Dict[str, str] = {} try: with open(versionfile_abs, "r") as fobj: for line in fobj: if line.strip().startswith("git_refnames ="): mo = re.search(r'=\s*"(.*)"', line) if mo: keywords["refnames"] = mo.group(1) if line.strip().startswith("git_full ="): mo = re.search(r'=\s*"(.*)"', line) if mo: keywords["full"] = mo.group(1) if line.strip().startswith("git_date ="): mo = re.search(r'=\s*"(.*)"', line) if mo: keywords["date"] = mo.group(1) except OSError: pass return keywords @register_vcs_handler("git", "keywords") def git_versions_from_keywords( keywords: Dict[str, str], tag_prefix: str, verbose: bool, ) -> Dict[str, Any]: """Get version information from git keywords.""" if "refnames" not in keywords: raise NotThisMethod("Short version file found") date = keywords.get("date") if date is not None: # Use only the last line. Previous lines may contain GPG signature # information. date = date.splitlines()[-1] # git-2.2.0 added "%cI", which expands to an ISO-8601 -compliant # datestamp. However we prefer "%ci" (which expands to an "ISO-8601 # -like" string, which we must then edit to make compliant), because # it's been around since git-1.5.3, and it's too difficult to # discover which version we're using, or to work around using an # older one. date = date.strip().replace(" ", "T", 1).replace(" ", "", 1) refnames = keywords["refnames"].strip() if refnames.startswith("$Format"): if verbose: print("keywords are unexpanded, not using") raise NotThisMethod("unexpanded keywords, not a git-archive tarball") refs = {r.strip() for r in refnames.strip("()").split(",")} # starting in git-1.8.3, tags are listed as "tag: foo-1.0" instead of # just "foo-1.0". If we see a "tag: " prefix, prefer those. TAG = "tag: " tags = {r[len(TAG):] for r in refs if r.startswith(TAG)} if not tags: # Either we're using git < 1.8.3, or there really are no tags. We use # a heuristic: assume all version tags have a digit. The old git %d # expansion behaves like git log --decorate=short and strips out the # refs/heads/ and refs/tags/ prefixes that would let us distinguish # between branches and tags. By ignoring refnames without digits, we # filter out many common branch names like "release" and # "stabilization", as well as "HEAD" and "master". tags = {r for r in refs if re.search(r'\d', r)} if verbose: print("discarding '%s', no digits" % ",".join(refs - tags)) if verbose: print("likely tags: %s" % ",".join(sorted(tags))) for ref in sorted(tags): # sorting will prefer e.g. "2.0" over "2.0rc1" if ref.startswith(tag_prefix): r = ref[len(tag_prefix):] # Filter out refs that exactly match prefix or that don't start # with a number once the prefix is stripped (mostly a concern # when prefix is '') if not re.match(r'\d', r): continue if verbose: print("picking %s" % r) return {"version": r, "full-revisionid": keywords["full"].strip(), "dirty": False, "error": None, "date": date} # no suitable tags, so version is "0+unknown", but full hex is still there if verbose: print("no suitable tags, using unknown + full revision id") return {"version": "0+unknown", "full-revisionid": keywords["full"].strip(), "dirty": False, "error": "no suitable tags", "date": None} @register_vcs_handler("git", "pieces_from_vcs") def git_pieces_from_vcs( tag_prefix: str, root: str, verbose: bool, runner: Callable = run_command ) -> Dict[str, Any]: """Get version from 'git describe' in the root of the source tree. This only gets called if the git-archive 'subst' keywords were *not* expanded, and _version.py hasn't already been rewritten with a short version string, meaning we're inside a checked out source tree. """ GITS = ["git"] if sys.platform == "win32": GITS = ["git.cmd", "git.exe"] # GIT_DIR can interfere with correct operation of Versioneer. # It may be intended to be passed to the Versioneer-versioned project, # but that should not change where we get our version from. env = os.environ.copy() env.pop("GIT_DIR", None) runner = functools.partial(runner, env=env) _, rc = runner(GITS, ["rev-parse", "--git-dir"], cwd=root, hide_stderr=not verbose) if rc != 0: if verbose: print("Directory %s not under git control" % root) raise NotThisMethod("'git rev-parse --git-dir' returned error") # if there is a tag matching tag_prefix, this yields TAG-NUM-gHEX[-dirty] # if there isn't one, this yields HEX[-dirty] (no NUM) describe_out, rc = runner(GITS, [ "describe", "--tags", "--dirty", "--always", "--long", "--match", f"{tag_prefix}[[:digit:]]*" ], cwd=root) # --long was added in git-1.5.5 if describe_out is None: raise NotThisMethod("'git describe' failed") describe_out = describe_out.strip() full_out, rc = runner(GITS, ["rev-parse", "HEAD"], cwd=root) if full_out is None: raise NotThisMethod("'git rev-parse' failed") full_out = full_out.strip() pieces: Dict[str, Any] = {} pieces["long"] = full_out pieces["short"] = full_out[:7] # maybe improved later pieces["error"] = None branch_name, rc = runner(GITS, ["rev-parse", "--abbrev-ref", "HEAD"], cwd=root) # --abbrev-ref was added in git-1.6.3 if rc != 0 or branch_name is None: raise NotThisMethod("'git rev-parse --abbrev-ref' returned error") branch_name = branch_name.strip() if branch_name == "HEAD": # If we aren't exactly on a branch, pick a branch which represents # the current commit. If all else fails, we are on a branchless # commit. branches, rc = runner(GITS, ["branch", "--contains"], cwd=root) # --contains was added in git-1.5.4 if rc != 0 or branches is None: raise NotThisMethod("'git branch --contains' returned error") branches = branches.split("\n") # Remove the first line if we're running detached if "(" in branches[0]: branches.pop(0) # Strip off the leading "* " from the list of branches. branches = [branch[2:] for branch in branches] if "master" in branches: branch_name = "master" elif not branches: branch_name = None else: # Pick the first branch that is returned. Good or bad. branch_name = branches[0] pieces["branch"] = branch_name # parse describe_out. It will be like TAG-NUM-gHEX[-dirty] or HEX[-dirty] # TAG might have hyphens. git_describe = describe_out # look for -dirty suffix dirty = git_describe.endswith("-dirty") pieces["dirty"] = dirty if dirty: git_describe = git_describe[:git_describe.rindex("-dirty")] # now we have TAG-NUM-gHEX or HEX if "-" in git_describe: # TAG-NUM-gHEX mo = re.search(r'^(.+)-(\d+)-g([0-9a-f]+)$', git_describe) if not mo: # unparsable. Maybe git-describe is misbehaving? pieces["error"] = ("unable to parse git-describe output: '%s'" % describe_out) return pieces # tag full_tag = mo.group(1) if not full_tag.startswith(tag_prefix): if verbose: fmt = "tag '%s' doesn't start with prefix '%s'" print(fmt % (full_tag, tag_prefix)) pieces["error"] = ("tag '%s' doesn't start with prefix '%s'" % (full_tag, tag_prefix)) return pieces pieces["closest-tag"] = full_tag[len(tag_prefix):] # distance: number of commits since tag pieces["distance"] = int(mo.group(2)) # commit: short hex revision ID pieces["short"] = mo.group(3) else: # HEX: no tags pieces["closest-tag"] = None out, rc = runner(GITS, ["rev-list", "HEAD", "--left-right"], cwd=root) pieces["distance"] = len(out.split()) # total number of commits # commit date: see ISO-8601 comment in git_versions_from_keywords() date = runner(GITS, ["show", "-s", "--format=%ci", "HEAD"], cwd=root)[0].strip() # Use only the last line. Previous lines may contain GPG signature # information. date = date.splitlines()[-1] pieces["date"] = date.strip().replace(" ", "T", 1).replace(" ", "", 1) return pieces def plus_or_dot(pieces: Dict[str, Any]) -> str: """Return a + if we don't already have one, else return a .""" if "+" in pieces.get("closest-tag", ""): return "." return "+" def render_pep440(pieces: Dict[str, Any]) -> str: """Build up version string, with post-release "local version identifier". Our goal: TAG[+DISTANCE.gHEX[.dirty]] . Note that if you get a tagged build and then dirty it, you'll get TAG+0.gHEX.dirty Exceptions: 1: no tags. git_describe was just HEX. 0+untagged.DISTANCE.gHEX[.dirty] """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] if pieces["distance"] or pieces["dirty"]: rendered += plus_or_dot(pieces) rendered += "%d.g%s" % (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" else: # exception #1 rendered = "0+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" return rendered def render_pep440_branch(pieces: Dict[str, Any]) -> str: """TAG[[.dev0]+DISTANCE.gHEX[.dirty]] . The ".dev0" means not master branch. Note that .dev0 sorts backwards (a feature branch will appear "older" than the master branch). Exceptions: 1: no tags. 0[.dev0]+untagged.DISTANCE.gHEX[.dirty] """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] if pieces["distance"] or pieces["dirty"]: if pieces["branch"] != "master": rendered += ".dev0" rendered += plus_or_dot(pieces) rendered += "%d.g%s" % (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" else: # exception #1 rendered = "0" if pieces["branch"] != "master": rendered += ".dev0" rendered += "+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" return rendered def pep440_split_post(ver: str) -> Tuple[str, Optional[int]]: """Split pep440 version string at the post-release segment. Returns the release segments before the post-release and the post-release version number (or -1 if no post-release segment is present). """ vc = str.split(ver, ".post") return vc[0], int(vc[1] or 0) if len(vc) == 2 else None def render_pep440_pre(pieces: Dict[str, Any]) -> str: """TAG[.postN.devDISTANCE] -- No -dirty. Exceptions: 1: no tags. 0.post0.devDISTANCE """ if pieces["closest-tag"]: if pieces["distance"]: # update the post release segment tag_version, post_version = pep440_split_post(pieces["closest-tag"]) rendered = tag_version if post_version is not None: rendered += ".post%d.dev%d" % (post_version + 1, pieces["distance"]) else: rendered += ".post0.dev%d" % (pieces["distance"]) else: # no commits, use the tag as the version rendered = pieces["closest-tag"] else: # exception #1 rendered = "0.post0.dev%d" % pieces["distance"] return rendered def render_pep440_post(pieces: Dict[str, Any]) -> str: """TAG[.postDISTANCE[.dev0]+gHEX] . The ".dev0" means dirty. Note that .dev0 sorts backwards (a dirty tree will appear "older" than the corresponding clean one), but you shouldn't be releasing software with -dirty anyways. Exceptions: 1: no tags. 0.postDISTANCE[.dev0] """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] if pieces["distance"] or pieces["dirty"]: rendered += ".post%d" % pieces["distance"] if pieces["dirty"]: rendered += ".dev0" rendered += plus_or_dot(pieces) rendered += "g%s" % pieces["short"] else: # exception #1 rendered = "0.post%d" % pieces["distance"] if pieces["dirty"]: rendered += ".dev0" rendered += "+g%s" % pieces["short"] return rendered def render_pep440_post_branch(pieces: Dict[str, Any]) -> str: """TAG[.postDISTANCE[.dev0]+gHEX[.dirty]] . The ".dev0" means not master branch. Exceptions: 1: no tags. 0.postDISTANCE[.dev0]+gHEX[.dirty] """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] if pieces["distance"] or pieces["dirty"]: rendered += ".post%d" % pieces["distance"] if pieces["branch"] != "master": rendered += ".dev0" rendered += plus_or_dot(pieces) rendered += "g%s" % pieces["short"] if pieces["dirty"]: rendered += ".dirty" else: # exception #1 rendered = "0.post%d" % pieces["distance"] if pieces["branch"] != "master": rendered += ".dev0" rendered += "+g%s" % pieces["short"] if pieces["dirty"]: rendered += ".dirty" return rendered def render_pep440_old(pieces: Dict[str, Any]) -> str: """TAG[.postDISTANCE[.dev0]] . The ".dev0" means dirty. Exceptions: 1: no tags. 0.postDISTANCE[.dev0] """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] if pieces["distance"] or pieces["dirty"]: rendered += ".post%d" % pieces["distance"] if pieces["dirty"]: rendered += ".dev0" else: # exception #1 rendered = "0.post%d" % pieces["distance"] if pieces["dirty"]: rendered += ".dev0" return rendered def render_git_describe(pieces: Dict[str, Any]) -> str: """TAG[-DISTANCE-gHEX][-dirty]. Like 'git describe --tags --dirty --always'. Exceptions: 1: no tags. HEX[-dirty] (note: no 'g' prefix) """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] if pieces["distance"]: rendered += "-%d-g%s" % (pieces["distance"], pieces["short"]) else: # exception #1 rendered = pieces["short"] if pieces["dirty"]: rendered += "-dirty" return rendered def render_git_describe_long(pieces: Dict[str, Any]) -> str: """TAG-DISTANCE-gHEX[-dirty]. Like 'git describe --tags --dirty --always -long'. The distance/hash is unconditional. Exceptions: 1: no tags. HEX[-dirty] (note: no 'g' prefix) """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] rendered += "-%d-g%s" % (pieces["distance"], pieces["short"]) else: # exception #1 rendered = pieces["short"] if pieces["dirty"]: rendered += "-dirty" return rendered def render(pieces: Dict[str, Any], style: str) -> Dict[str, Any]: """Render the given version pieces into the requested style.""" if pieces["error"]: return {"version": "unknown", "full-revisionid": pieces.get("long"), "dirty": None, "error": pieces["error"], "date": None} if not style or style == "default": style = "pep440" # the default if style == "pep440": rendered = render_pep440(pieces) elif style == "pep440-branch": rendered = render_pep440_branch(pieces) elif style == "pep440-pre": rendered = render_pep440_pre(pieces) elif style == "pep440-post": rendered = render_pep440_post(pieces) elif style == "pep440-post-branch": rendered = render_pep440_post_branch(pieces) elif style == "pep440-old": rendered = render_pep440_old(pieces) elif style == "git-describe": rendered = render_git_describe(pieces) elif style == "git-describe-long": rendered = render_git_describe_long(pieces) else: raise ValueError("unknown style '%s'" % style) return {"version": rendered, "full-revisionid": pieces["long"], "dirty": pieces["dirty"], "error": None, "date": pieces.get("date")} def get_versions() -> Dict[str, Any]: """Get version information or return default if unable to do so.""" # I am in _version.py, which lives at ROOT/VERSIONFILE_SOURCE. If we have # __file__, we can work backwards from there to the root. Some # py2exe/bbfreeze/non-CPython implementations don't do __file__, in which # case we can only use expanded keywords. cfg = get_config() verbose = cfg.verbose try: return git_versions_from_keywords(get_keywords(), cfg.tag_prefix, verbose) except NotThisMethod: pass try: root = os.path.realpath(__file__) # versionfile_source is the relative path from the top of the source # tree (where the .git directory might live) to this file. Invert # this to find the root from __file__. for _ in cfg.versionfile_source.split('/'): root = os.path.dirname(root) except NameError: return {"version": "0+unknown", "full-revisionid": None, "dirty": None, "error": "unable to find root of source tree", "date": None} try: pieces = git_pieces_from_vcs(cfg.tag_prefix, root, verbose) return render(pieces, cfg.style) except NotThisMethod: pass try: if cfg.parentdir_prefix: return versions_from_parentdir(cfg.parentdir_prefix, root, verbose) except NotThisMethod: pass return {"version": "0+unknown", "full-revisionid": None, "dirty": None, "error": "unable to compute version", "date": None} propka-3.5.1/propka/atom.py000066400000000000000000000265621454467047000156500ustar00rootroot00000000000000""" Atom ==== The :class:`Atom` class contains all atom information found in the PDB file. """ import string from typing import cast, List, NoReturn, Optional, TYPE_CHECKING import warnings from propka.lib import make_tidy_atom_label from . import hybrid36 if TYPE_CHECKING: from propka.group import Group from propka.molecular_container import MolecularContainer from propka.conformation_container import ConformationContainer # Format strings that get used in multiple places (or are very complex) PDB_LINE_FMT1 = ( "{type:6s}{r.numb:>5d} {atom_label} {r.res_name}{r.chain_id:>2s}" "{r.res_num:>4d}{r.x:>12.3f}{r.y:>8.3f}{r.z:>8.3f}{r.occ:>6s}" "{r.beta:>6s}\n") MOL2_LINE_FMT = ( "{id:<4d} {atom_label:4s} " "{r.x:>10.4f} {r.y:>10.4f} {r.z:>10.4f} " "{r.sybyl_type:>6s} {r.res_num:>6d} {r.res_name:>10s} 0.0000\n") PDB_LINE_FMT2 = ( "ATOM {numb:>6d} {atom_label} {res_name}{chain_id:>2s}{res_num:>4d}" "{x:>12.3f}{y:>8.3f}{z:>8.3f}{occ:>6.2f}{beta:>6.2f}\n") STR_FMT = ( "{r.numb:>5d}-{r.name:>4s} {r.res_num:>5d}-{r.res_name:>3s} " "({r.chain_id:1s}) [{r.x:>8.3f} {r.y:>8.3f} {r.z:>8.3f}] {r.element:s}") class Atom: """Atom class - contains all atom information found in the PDB file .. versionchanged:: 3.4.0 :meth:`make_input_line` and :meth:`get_input_parameters` have been removed as reading/writing PROPKA input is no longer supported. """ group: Optional["Group"] = None group_type: Optional[str] = None cysteine_bridge: bool = False residue: NoReturn = None # type: ignore[assignment] conformation_container: Optional["ConformationContainer"] = None molecular_container: Optional["MolecularContainer"] = None is_protonated: bool = False steric_num_lone_pairs_set: bool = False terminal: Optional[str] = None charge: float = 0.0 charge_set: bool = False steric_number: int = 0 number_of_lone_pairs: int = 0 number_of_protons_to_add: int = 0 num_pi_elec_2_3_bonds: int = 0 num_pi_elec_conj_2_3_bonds: int = 0 groups_extracted: bool = False # PDB attributes name: str = '' numb: int = 0 x: float = 0.0 y: float = 0.0 z: float = 0.0 res_num: int = 0 res_name: str = '' chain_id: str = 'A' type: str = '' occ: str = '1.0' beta: str = '0.0' element: str = '' icode: str = '' # ligand atom types sybyl_type = '' sybyl_assigned = False marvin_pka = False def __init__(self, line: Optional[str] = None): """Initialize Atom object. Args: line: Line from a PDB file to set properties of atom. """ self.number_of_bonded_elements: NoReturn = cast(NoReturn, {}) # FIXME unused? self.bonded_atoms: List[Atom] = [] self.set_properties(line) fmt = "{r.name:3s}{r.res_num:>4d}{r.chain_id:>2s}" self.residue_label = fmt.format(r=self) def set_properties(self, line: Optional[str]): """Line from PDB file to set properties of atom. Args: line: PDB file line """ if line: self.name = line[12:16].strip() self.numb = int(hybrid36.decode(line[6:11])) self.x = float(line[30:38].strip()) self.y = float(line[38:46].strip()) self.z = float(line[46:54].strip()) self.res_num = int(line[22:26].strip()) self.res_name = "{0:<3s}".format(line[17:20].strip()) # Set chain id to "_" if it is just white space. self.chain_id = line[21].strip() or '_' self.type = line[:6].strip().lower() # TODO - define nucleic acid residue names elsewhere if self.res_name in ['DA ', 'DC ', 'DG ', 'DT ']: self.type = 'hetatm' self.occ = line[55:60].strip() self.beta = line[60:66].strip() self.icode = line[26:27] # Set the element using the position of the name in the pdb file self.element = line[12:14].strip().strip(string.digits) if len(self.name) == 4: self.element = self.element[0] if len(self.element) == 2: self.element = '{0:1s}{1:1s}'.format( self.element[0], self.element[1].lower()) def set_group_type(self, type_: str): """Set group type of atom. Args: type_: group type of atom """ self.group_type = type_ def count_bonded_elements(self, element): """Count number of bonded atoms with same element. Args: element: element type for test. Returns: number of bonded atoms. """ return len(self.get_bonded_elements(element)) def get_bonded_elements(self, element): """Get bonded atoms with same element. Args: element: element type for test. Returns: array of bonded atoms. """ res = [] for bond_atom in self.bonded_atoms: if bond_atom.element == element: res.append(bond_atom) return res def get_bonded_heavy_atoms(self): """Get the atoms bonded to this one that aren't hydrogen. Returns: list of atoms. """ return [ba for ba in self.bonded_atoms if ba.element != 'H'] def is_atom_within_bond_distance(self, other_atom, max_bonds, cur_bond): """Check if is found within bonds of self. Args: other_atom: atom to check max_bonds: number of bonds to check for other atom bonding to self Returns: Boolean for atom bond distance """ for ba in self.bonded_atoms: if ba == other_atom: return True if max_bonds > cur_bond: if ba.is_atom_within_bond_distance(other_atom, max_bonds, cur_bond+1): return True return False def set_property(self, numb: Optional[int] = None, name: Optional[str] = None, res_name: Optional[str] = None, chain_id: Optional[str] = None, res_num: Optional[int] = None, x: Optional[float] = None, y: Optional[float] = None, z: Optional[float] = None, occ: Optional[str] = None, beta: Optional[str] = None): """Set properties of the atom object. Args: numb: Atom number name: Atom name res_name: residue name chain_id: chain ID res_num: residue number x: atom x-coordinate y: atom y-coordinate z: atom z-coordinate occ: atom occupancy beta: atom temperature factor """ if numb is not None: self.numb = numb if name is not None: self.name = name if res_name is not None: self.res_name = res_name if chain_id is not None: self.chain_id = chain_id if res_num is not None: self.res_num = res_num if x is not None: self.x = x if y is not None: self.y = y if z is not None: self.z = z if occ is not None: self.occ = occ if beta is not None: self.beta = beta def make_copy(self): """Make a copy of this atom. Returns: Another atom object copy of this one. """ new_atom = Atom() new_atom.type = self.type new_atom.numb = self.numb new_atom.name = self.name new_atom.element = self.element new_atom.res_name = self.res_name new_atom.res_num = self.res_num new_atom.chain_id = self.chain_id new_atom.x = self.x new_atom.y = self.y new_atom.z = self.z new_atom.occ = self.occ new_atom.beta = self.beta new_atom.terminal = self.terminal new_atom.residue_label = self.residue_label new_atom.icode = self.icode return new_atom def make_conect_line(self): """PDB line for bonding within this molecule. Returns: String with PDB line. """ res = 'CONECT{0:5d}'.format(self.numb) bonded = [] for atom in self.bonded_atoms: bonded.append(atom.numb) bonded.sort() for bond in bonded: res += '{0:5d}'.format(bond) res += '\n' return res def make_pdb_line(self): """Create PDB line. TODO - this could/should be a @property method/attribute TODO - figure out difference between make_pdb_line, and make_pdb_line2 Returns: String with PDB line. """ str_ = PDB_LINE_FMT1.format( type=self.type.upper(), r=self, atom_label=make_tidy_atom_label(self.name, self.element)) return str_ def make_mol2_line(self, id_): """Create MOL2 line. Format: 1 S1 3.6147 2.0531 1.4795 S.3 1 noname -0.1785 TODO - this could/should be a @property method/attribute Returns: String with MOL2 line. """ str_ = MOL2_LINE_FMT.format( id=id_, r=self, atom_label=make_tidy_atom_label(self.name, self.element)) return str_ def make_pdb_line2(self, numb=None, name=None, res_name=None, chain_id=None, res_num=None, x=None, y=None, z=None, occ=None, beta=None): """Create a PDB line. TODO - this could/should be a @property method/attribute TODO - figure out difference between make_pdb_line, and make_pdb_line2 Returns: String with PDB line. """ warnings.warn("only used by unused function") if numb is None: numb = self.numb if name is None: name = self.name if res_name is None: res_name = self.res_name if chain_id is None: chain_id = self.chain_id if res_num is None: res_num = self.res_num if x is None: x = self.x if y is None: y = self.y if z is None: z = self.z if occ is None: occ = self.occ if beta is None: beta = self.beta str_ = PDB_LINE_FMT2.format( numb=numb, res_name=res_name, chain_id=chain_id, res_num=res_num, x=x, y=y, z=z, occ=occ, beta=beta, atom_label=make_tidy_atom_label(name, self.element) ) return str_ def get_tidy_label(self): """Returns a 'tidier' atom label for printing the new pdbfile TODO - this could/should be a @property method/attribute Returns: String with label""" return make_tidy_atom_label(self.name, self.element) def __str__(self): """Return an undefined-format string version of this atom.""" return STR_FMT.format(r=self) def set_residue(self, residue: NoReturn): """ Makes a reference to the parent residue Args: residue: the parent residue """ raise NotImplementedError("unused") if self.residue is None: self.residue = residue propka-3.5.1/propka/bonds.py000066400000000000000000000441251454467047000160100ustar00rootroot00000000000000""" Bonds ===== PROPKA representation of bonds. """ import logging import math import json from pathlib import Path import propka.calculations from typing import TYPE_CHECKING if TYPE_CHECKING: from propka.molecular_container import MolecularContainer _LOGGER = logging.getLogger(__name__) # TODO - should these constants be defined higher up in the module? # TODO - I don't know what some of these constants mean DISULFIDE_DISTANCE = 2.5 FLUORIDE_DISTANCE = 1.7 HYDROGEN_DISTANCE = 1.5 DEFAULT_DISTANCE = 2.0 BOX_SIZE = 2.5 POS_MAX = 1e6 class BondMaker: """Makes bonds? TODO - the documentation for this class needs to be improved. """ def __init__(self): from propka.input import open_file_for_reading # predefined bonding distances self.distances = {'S-S': DISULFIDE_DISTANCE, 'F-F': FLUORIDE_DISTANCE} self.distances_squared = {} for key in self.distances: self.distances_squared[key] = ( self.distances[key] * self.distances[key]) h_dist = HYDROGEN_DISTANCE self.default_dist = DEFAULT_DISTANCE self.h_dist_squared = h_dist * h_dist self.default_dist_squared = self.default_dist * self.default_dist distances = ( list(self.distances_squared.values()) + [self.default_dist_squared]) self.max_sq_distance = max(distances) # protein bonding data self.data_file_name = Path(__file__).parent / 'protein_bonds.json' with open_file_for_reading(self.data_file_name) as json_file: self.protein_bonds = json.load(json_file) self.intra_residue_backbone_bonds = {'N': ['CA'], 'CA': ['N', 'C'], 'C': ['CA', 'O'], 'O': ['C']} self.num_pi_elec_bonds_backbone = {'C': 1, 'O': 1} self.num_pi_elec_conj_bonds_backbone = {'N': 1} self.num_pi_elec_bonds_sidechains = {'ARG-CZ': 1, 'ARG-NH1': 1, 'ASN-OD1': 1, 'ASN-CG': 1, 'ASP-OD1': 1, 'ASP-CG': 1, 'GLU-OE1': 1, 'GLU-CD': 1, 'GLN-OE1': 1, 'GLN-CD': 1, 'HIS-CG': 1, 'HIS-CD2': 1, 'HIS-ND1': 1, 'HIS-CE1': 1, 'PHE-CG': 1, 'PHE-CD1': 1, 'PHE-CE1': 1, 'PHE-CZ': 1, 'PHE-CE2': 1, 'PHE-CD2': 1, 'TRP-CG': 1, 'TRP-CD1': 1, 'TRP-CE2': 1, 'TRP-CD2': 1, 'TRP-CE3': 1, 'TRP-CZ3': 1, 'TRP-CH2': 1, 'TRP-CZ2': 1, 'TYR-CG': 1, 'TYR-CD1': 1, 'TYR-CE1': 1, 'TYR-CZ': 1, 'TYR-CE2': 1, 'TYR-CD2': 1} self.num_pi_elec_conj_bonds_sidechains = {'ARG-NE': 1, 'ARG-NH2': 1, 'ASN-ND2': 1, 'GLN-NE2': 1, 'HIS-NE2': 1, 'TRP-NE1': 1} self.num_pi_elec_bonds_ligands = {'C.ar': 1, 'N.pl3': 0, 'C.2': 1, 'O.2': 1, 'O.co2': 1, 'N.ar': 1, 'C.1': 2, 'N.1': 2} self.num_pi_elec_conj_bonds_ligands = {'N.am': 1, 'N.pl3': 1} self.backbone_atoms = list(self.intra_residue_backbone_bonds.keys()) self.terminal_oxygen_names = ['OXT', 'O\'\''] def find_bonds_for_protein(self, protein): """Bonds proteins based on the way atoms normally bond. Args: protein: the protein to search for bonds """ raise NotImplementedError("unused") _LOGGER.info('++++ Side chains ++++') # side chains for chain in protein.chains: for residue in chain.residues: if residue.res_name.replace(' ', '') not in ['N+', 'C-']: self.find_bonds_for_side_chain(residue.atoms) _LOGGER.info('++++ Backbones ++++') # backbone last_residues = [] for chain in protein.chains: for i in range(1, len(chain.residues)): if (chain.residues[i-1].res_name.replace(' ', '') not in ['N+', 'C-']): if (chain.residues[i].res_name.replace(' ', '') not in ['N+', 'C-']): self.connect_backbone(chain.residues[i-1], chain.residues[i]) last_residues.append(chain.residues[i]) _LOGGER.info('++++ terminal oxygen ++++') # terminal OXT for last_residue in last_residues: self.find_bonds_for_terminal_oxygen(last_residue) _LOGGER.info('++++ cysteines ++++') # Cysteines for chain in protein.chains: for i in range(0, len(chain.residues)): if chain.residues[i].res_name == 'CYS': for j in range(0, len(chain.residues)): if chain.residues[j].res_name == 'CYS' and j != i: self.check_for_cysteine_bonds(chain.residues[i], chain.residues[j]) def check_for_cysteine_bonds(self, cys1, cys2): """Looks for potential bonds between two cysteines. Args: cys1: one of the cysteines to check cys1: one of the cysteines to check """ raise NotImplementedError("unused") for atom1 in cys1.atoms: if atom1.name == 'SG': for atom2 in cys2.atoms: if atom2.name == 'SG': dist = propka.calculations.squared_distance(atom1, atom2) # TODO - is SS_dist_squared an attribute of this class? if dist < self.SS_dist_squared: self.make_bond(atom1, atom2) def find_bonds_for_terminal_oxygen(self, residue): """Look for bonds for terminal oxygen. Args: residue - test residue """ for atom1 in residue.atoms: if atom1.name in self.terminal_oxygen_names: for atom2 in residue.atoms: if atom2.name == 'C': self.make_bond(atom1, atom2) def connect_backbone(self, residue1, residue2): """Sets up bonds in the backbone Args: residue1: first residue to connect residue2: second residue to connect """ self.find_bonds_for_residue_backbone(residue1) self.find_bonds_for_residue_backbone(residue2) for atom1 in residue1.atoms: if atom1.name == 'C': for atom2 in residue2.atoms: if atom2.name == 'N': if (propka.calculations.squared_distance(atom1, atom2) < self.default_dist_squared): self.make_bond(atom1, atom2) def find_bonds_for_residue_backbone(self, residue): """Find bonds for this residue's backbone. Args: residue: reside to search for backbone bonds. """ for atom1 in residue.atoms: if atom1.name in list(self.num_pi_elec_bonds_backbone.keys()): atom1.num_pi_elec_2_3_bonds = ( self.num_pi_elec_bonds_backbone[atom1.name]) if atom1.name in ( list(self.num_pi_elec_conj_bonds_backbone.keys()) and len(atom1.bonded_atoms) > 1): # avoid N-term atom1.num_pi_elec_conj_2_3_bonds = ( self.num_pi_elec_conj_bonds_backbone[atom1.name]) if atom1.name in self.backbone_atoms: for atom2 in residue.atoms: if atom2.name in ( self.intra_residue_backbone_bonds[atom1.name]): self.make_bond(atom1, atom2) def find_bonds_for_side_chain(self, atoms): """Finds bonds for a side chain. Args: atoms: list of atoms to check for bonds """ for atom1 in atoms: key = '{0:s}-{1:s}'.format(atom1.res_name, atom1.name) if key in list(self.num_pi_elec_bonds_sidechains.keys()): atom1.num_pi_elec_2_3_bonds = ( self.num_pi_elec_bonds_sidechains[key]) if key in list(self.num_pi_elec_conj_bonds_sidechains.keys()): atom1.num_pi_elec_conj_2_3_bonds = ( self.num_pi_elec_conj_bonds_sidechains[key]) if atom1.name not in self.backbone_atoms: if atom1.name not in self.terminal_oxygen_names: for atom2 in atoms: if atom2.name in ( self .protein_bonds[atom1.res_name][atom1.name]): self.make_bond(atom1, atom2) def find_bonds_for_ligand(self, ligand): """Finds bonds for all atoms in the ligand molecule Args: ligand: ligand molecule to search for bonds """ # identify bonding atoms self.find_bonds_for_atoms(ligand.atoms) self.add_pi_electron_table_info(ligand.atoms) def add_pi_electron_table_info(self, atoms): """Add table information on pi electrons Args: atoms: list of atoms for pi electron table information checking """ # apply table information on pi-electrons for atom in atoms: # for ligands if atom.type == 'hetatm': if atom.sybyl_type in self.num_pi_elec_bonds_ligands.keys(): atom.num_pi_elec_2_3_bonds = ( self.num_pi_elec_bonds_ligands[atom.sybyl_type]) if atom.sybyl_type in ( self.num_pi_elec_conj_bonds_ligands.keys()): atom.num_pi_elec_conj_2_3_bonds = ( self.num_pi_elec_conj_bonds_ligands[atom.sybyl_type]) # for protein if atom.type == 'atom': key = '{0:s}-{1:s}'.format(atom.res_name, atom.name) if key in list(self.num_pi_elec_bonds_sidechains.keys()): atom.num_pi_elec_2_3_bonds = ( self.num_pi_elec_bonds_sidechains[key]) if key in list(self.num_pi_elec_conj_bonds_sidechains.keys()): atom.num_pi_elec_conj_2_3_bonds = ( self.num_pi_elec_conj_bonds_sidechains[key]) if atom.name in list(self.num_pi_elec_bonds_backbone.keys()): atom.num_pi_elec_2_3_bonds = ( self.num_pi_elec_bonds_backbone[atom.name]) if atom.name in list( self.num_pi_elec_conj_bonds_backbone.keys()) and ( len(atom.bonded_atoms) > 1): # last part to avoid including N-term atom.num_pi_elec_conj_2_3_bonds = ( self.num_pi_elec_conj_bonds_backbone[atom.name]) def find_bonds_for_protein_by_distance(self, molecule): """Finds bonds for all atoms in the molecule. Args: molecule: molecule in which to find bonds. Returns: list of atoms """ atoms = [] for chain in molecule.chains: for residue in chain.residues: if residue.res_name.replace(' ', '') not in ['N+', 'C-']: for atom in residue.atoms: atoms.append(atom) self.find_bonds_for_atoms_using_boxes(atoms) return atoms def find_bonds_for_atoms(self, atoms): """Finds all bonds for a list of atoms Args: atoms: list of atoms in which to find bonds. """ no_atoms = len(atoms) for i in range(no_atoms): for j in range(i+1, no_atoms): self._find_bonds_for_atoms(atoms[i], atoms[j]) def find_bonds_for_atoms_disjoint(self, atoms1, atoms2): """Finds all bonds between two disjoint sets of atoms. Args: atoms1: list of atoms atoms2: list of atoms """ for atom1 in atoms1: for atom2 in atoms2: self._find_bonds_for_atoms(atom1, atom2) def _find_bonds_for_atoms(self, atom1, atom2): assert atom1 is not atom2 if atom1 in atom2.bonded_atoms: return if self.check_distance(atom1, atom2): self.make_bond(atom1, atom2) # di-sulphide bonds if atom1.element == 'S' and atom2.element == 'S': atom1.cysteine_bridge = True atom2.cysteine_bridge = True def check_distance(self, atom1, atom2): """Check distance between two atoms Args: atom1: first atom for distance check atom2: second atom for distance check Returns: True if within distance, False otherwise """ sq_dist = propka.calculations.squared_distance(atom1, atom2) if sq_dist > self.max_sq_distance: return False key = '{0:s}-{1:s}'.format(atom1.element, atom2.element) h_count = key.count('H') if sq_dist < self.h_dist_squared and h_count == 1: return True if sq_dist < self.default_dist_squared and h_count == 0: return True if key in self.distances_squared.keys(): if sq_dist < self.distances_squared[key]: return True return False def find_bonds_for_molecules_using_boxes(self, molecules: "MolecularContainer"): """ Finds all bonds for a molecular container. Args: molecules: list of molecules for finding bonds. """ for name in molecules.conformation_names: self.find_bonds_for_atoms_using_boxes( molecules.conformations[name].atoms) def add_pi_electron_information(self, molecules): """Add pi electron information to a molecule. Args: molecules: list of molecules for adding pi electron information. """ for name in molecules.conformation_names: self.add_pi_electron_table_info( molecules.conformations[name].atoms) def find_bonds_for_atoms_using_boxes(self, atoms): """Finds all bonds for a list of atoms. Args: atoms: list of atoms for finding bonds """ box_size = max(BOX_SIZE, self.max_sq_distance**0.5 + 0.01) boxes = {} for atom in atoms: x = math.floor(atom.x / box_size) y = math.floor(atom.y / box_size) z = math.floor(atom.z / box_size) boxes.setdefault((x, y, z), []).append(atom) for (x, y, z), value in boxes.items(): self.find_bonds_for_atoms(value) for (dx, dy, dz) in [ (-1, -1, -1), (-1, -1, 0), (-1, -1, 1), (-1, 0, -1), (-1, 0, 0), (-1, 0, 1), (-1, 1, -1), (-1, 1, 0), (-1, 1, 1), (0, -1, -1), (0, -1, 0), (0, -1, 1), (0, 0, -1), ]: try: value2 = boxes[x + dx, y + dy, z + dz] except KeyError: continue self.find_bonds_for_atoms_disjoint(value, value2) @staticmethod def has_bond(atom1, atom2): """Look for bond between two atoms. Args: atom1: first atom to check atom2: second atom to check Returns: True if there is a bond between atoms """ if atom1 in atom2.bonded_atoms or atom2 in atom1.bonded_atoms: return True return False @staticmethod def make_bond(atom1, atom2): """Makes a bond between atom1 and atom2 Args: atom1: first atom to bond atom2: second atom to bond """ if atom1 == atom2: return if atom1 not in atom2.bonded_atoms: atom2.bonded_atoms.append(atom1) if atom2 not in atom1.bonded_atoms: atom1.bonded_atoms.append(atom2) def generate_protein_bond_dictionary(self, atoms): """Generate dictionary of protein bonds. Args: atoms: list of atoms for bonding """ for atom in atoms: for bonded_atom in atom.bonded_atoms: resi_i = atom.res_name name_i = atom.name resi_j = bonded_atom.res_name name_j = bonded_atom.name if name_i not in ( self.backbone_atoms or name_j not in self.backbone_atoms): if name_i not in ( self.terminal_oxygen_names and name_j not in self.terminal_oxygen_names): if resi_i not in list(self.protein_bonds.keys()): self.protein_bonds[resi_i] = {} if name_i not in self.protein_bonds[resi_i]: self.protein_bonds[resi_i][name_i] = [] if name_j not in self.protein_bonds[resi_i][name_i]: self.protein_bonds[resi_i][name_i].append(name_j) if resi_j not in list(self.protein_bonds.keys()): self.protein_bonds[resi_j] = {} if name_j not in self.protein_bonds[resi_j]: self.protein_bonds[resi_j][name_j] = [] if name_i not in self.protein_bonds[resi_j][name_j]: self.protein_bonds[resi_j][name_j].append(name_i) propka-3.5.1/propka/calculations.py000066400000000000000000000033741454467047000173650ustar00rootroot00000000000000""" Calculations ============ Mathematical helper functions. """ import math from typing import Iterable, Optional, Tuple, TypeVar from .vector_algebra import _XYZ _BoundXYZ_1 = TypeVar("_BoundXYZ_1", bound=_XYZ) _BoundXYZ_2 = TypeVar("_BoundXYZ_2", bound=_XYZ) #: Maximum distance used to bound calculations of smallest distance MAX_DISTANCE = 1e6 def squared_distance(atom1: _XYZ, atom2: _XYZ) -> float: """Calculate the squared distance between two atoms. Args: atom1: first atom for distance calculation atom2: second atom for distance calculation Returns: distance squared """ dx = atom2.x - atom1.x dy = atom2.y - atom1.y dz = atom2.z - atom1.z res = dx*dx+dy*dy+dz*dz return res def distance(atom1: _XYZ, atom2: _XYZ) -> float: """Calculate the distance between two atoms. Args: atom1: first atom for distance calculation atom2: second atom for distance calculation Returns: distance """ return math.sqrt(squared_distance(atom1, atom2)) def get_smallest_distance( atoms1: Iterable[_BoundXYZ_1], atoms2: Iterable[_BoundXYZ_2], ) -> Tuple[Optional[_BoundXYZ_1], float, Optional[_BoundXYZ_2]]: """Calculate the smallest distance between two groups of atoms. Args: atoms1: atom group 1 atoms2: atom group 2 Returns: smallest distance between groups """ res_dist = MAX_DISTANCE res_atom1 = None res_atom2 = None for atom1 in atoms1: for atom2 in atoms2: dist = squared_distance(atom1, atom2) if dist < res_dist: res_dist = dist res_atom1 = atom1 res_atom2 = atom2 return (res_atom1, math.sqrt(res_dist), res_atom2) propka-3.5.1/propka/conformation_container.py000066400000000000000000000562651454467047000214530ustar00rootroot00000000000000""" Molecular data structures ========================= Container data structure for molecular conformations. """ import logging import functools from typing import Callable, Dict, Iterable, Iterator, List, NoReturn, Optional, TYPE_CHECKING, Set from propka.lib import Options from propka.version import Version if TYPE_CHECKING: from propka.atom import Atom from propka.molecular_container import MolecularContainer import propka.ligand from propka.output import make_interaction_map from propka.determinant import Determinant from propka.coupled_groups import NCCG from propka.determinants import set_backbone_determinants, set_ion_determinants from propka.determinants import set_determinants from propka.group import Group, is_group from propka.parameters import Parameters _LOGGER = logging.getLogger(__name__) CallableGroupToGroups = Callable[[Group], List[Group]] #: A large number that gets multipled with the integer obtained from applying #: :func:`ord` to the atom chain ID. Used in calculating atom keys for #: sorting. UNICODE_MULTIPLIER = 1e7 #: A number that gets mutiplied with an atom's residue number. Used in #: calculating keys for atom sorting. RESIDUE_MULTIPLIER = 1000 class ConformationContainer: """Container for molecular conformations .. versionchanged:: 3.4.0 Removed :meth:`additional_setup_when_reading_input_files` as reading PROPKA inputs is no longer supported. """ def __init__(self, name: str, parameters: Parameters, molecular_container: "MolecularContainer"): """Initialize conformation container. Args: name: name for conformation parameters: parmameters for conformation molecular_container: container for molecule """ self.molecular_container = molecular_container self.name = name self.parameters = parameters self.atoms: List["Atom"] = [] self.groups: List[Group] = [] self.chains: List[str] = [] self.current_iter_item = 0 self.marvin_pkas_calculated = False self.non_covalently_coupled_groups = False def extract_groups(self): """Generate molecular groups needed for calculating pKa values.""" for atom in self.get_non_hydrogen_atoms(): # has this atom been checked for groups? if atom.groups_extracted == 0: group = is_group(self.parameters, atom) else: group = atom.group # if the atom has been checked in a another conformation, check # if it has a group that should be used in this conformation # as well if group: self.setup_and_add_group(group) def set_common_charge_centres(self): """Assign charge centers to groups.""" for system in self.get_coupled_systems( self.get_covalently_coupled_groups(), Group.get_covalently_coupled_groups): # make a list of the charge centre coordinates all_coordinates = list(map(lambda g: [g.x, g.y, g.z], system)) # find the common charge center ccc = functools.reduce( lambda g1, g2: [g1[0]+g2[0], g1[1]+g2[1], g1[2]+g2[2]], all_coordinates) ccc = list(map(lambda c: c/len(system), ccc)) # set the ccc for all coupled groups in this system for group in system: [group.x, group.y, group.z] = ccc group.common_charge_centre = True def find_covalently_coupled_groups(self): """Find covalently coupled groups and set common charge centres.""" for group in self.get_titratable_groups(): # Find covalently bonded groups bonded_groups = self.find_bonded_titratable_groups( group.atom, 1, group.atom) # coupled groups for bond_group in bonded_groups: if bond_group in group.covalently_coupled_groups: continue if bond_group.atom.sybyl_type == group.atom.sybyl_type: group.couple_covalently(bond_group) # check if we should set a common charge centre as well if self.parameters.common_charge_centre: self.set_common_charge_centres() # print coupling map map_ = make_interaction_map( 'Covalent coupling map for {0:s}'.format(str(self)), self.get_covalently_coupled_groups(), lambda g1, g2: g1 in g2.covalently_coupled_groups) _LOGGER.info("Coupling map:\n%s", map_) def find_non_covalently_coupled_groups(self, verbose=False): """Find non-covalently coupled groups and set common charge centres. Args: verbose: verbose output """ # check if non-covalent coupling has already been set up in an input # file if len(list(filter(lambda g: len(g.non_covalently_coupled_groups) > 0, self.get_titratable_groups()))) > 0: self.non_covalently_coupled_groups = True NCCG.identify_non_covalently_coupled_groups(self, verbose=verbose) # re-do the check if len(list(filter(lambda g: len(g.non_covalently_coupled_groups) > 0, self.get_titratable_groups()))) > 0: self.non_covalently_coupled_groups = True def find_bonded_titratable_groups(self, atom: "Atom", num_bonds: int, original_atom: "Atom"): """Find bonded titrable groups. Args: atom: atom to check for bonds num_bonds: number of bonds for coupling original_atom: another atom to check for bonds Returns: a set of bonded atom groups """ assert self.parameters is not None res: Set[Group] = set() for bond_atom in atom.bonded_atoms: # skip the original atom if bond_atom == original_atom: continue # check if this atom has a titratable group if (bond_atom.group and bond_atom.group.titratable and num_bonds <= self.parameters.coupling_max_number_of_bonds): res.add(bond_atom.group) # check for titratable groups bonded to this atom if num_bonds < self.parameters.coupling_max_number_of_bonds: res |= self.find_bonded_titratable_groups( bond_atom, num_bonds+1, original_atom) return res def setup_and_add_group(self, group: Optional[Group]): """Check if we want to include this group in the calculations. Args: group: group to check """ # Is it recognized as a group at all? if not group: return # Other checks (include ligands, which chains etc.) # if all ok, accept the group self.init_group(group) self.groups.append(group) def init_group(self, group: Group): """Initialize the given Group object. Args: group: group object to initialize """ # set up the group group.parameters = self.parameters group.setup() # If --titrate_only option is set, make non-specified residues # un-titratable: assert self.molecular_container.options is not None titrate_only = self.molecular_container.options.titrate_only if titrate_only is not None: atom = group.atom if (atom.chain_id, atom.res_num, atom.icode) not in titrate_only: group.titratable = False if group.residue_type == 'CYS': group.exclude_cys_from_results = True def calculate_pka(self, version: Version, options: Options): """Calculate pKas for conformation container. Args: version: version object options: option object """ _LOGGER.info('Calculating pKas for %s', self) # calculate desolvation for group in self.get_titratable_groups() + self.get_ions(): version.calculate_desolvation(group) # calculate backbone interactions set_backbone_determinants( self.get_titratable_groups(), self.get_backbone_groups(), version) # setting ion determinants set_ion_determinants(self, version) # calculating the back-bone reorganization/desolvation term version.calculate_backbone_reorganization(self) # setting remaining non-iterative and iterative side-chain & Coulomb # interaction determinants set_determinants( self.get_sidechain_groups(), version=version, options=options) # calculating the total pKa values for group in self.groups: group.calculate_total_pka() # take coupling effects into account penalised_labels = self.coupling_effects() if (self.parameters.remove_penalised_group and len(penalised_labels) > 0): _LOGGER.info('Removing penalised groups!!!') for group in self.get_titratable_groups(): group.remove_determinants(penalised_labels) # re-calculating the total pKa values for group in self.groups: group.calculate_total_pka() def coupling_effects(self): """Penalize groups based on coupling effects. Bases: The group with the highest pKa (the most stable one in the charged form) will be the first one to adopt a proton as pH is lowered and this group is allowed to titrate. The remaining groups are penalised. Acids: The group with the highest pKa (the least stable one in the charged form) will be the last group to loose the proton as pH is raised and will be penalised. The remaining groups are allowed to titrate. """ penalised_labels = [] for all_groups in self.get_coupled_systems( self.get_covalently_coupled_groups(), Group.get_covalently_coupled_groups): # check if we should share determinants if self.parameters.shared_determinants: self.share_determinants(all_groups) # find the group that has the highest pKa value first_group = max(all_groups, key=lambda g: g.pka_value) # In case of acids if first_group.charge < 0: first_group.coupled_titrating_group = min( all_groups, key=lambda g: g.pka_value) # group with the highest pKa is penalised penalised_labels.append(first_group.label) # In case of bases else: for group in all_groups: if group == first_group: # group with the highest pKa is allowed to titrate... continue group.coupled_titrating_group = first_group # ... and the rest are penalised penalised_labels.append(group.label) return penalised_labels @staticmethod def share_determinants(groups: Iterable[Group]): """Share sidechain, backbone, and Coloumb determinants between groups. Args: groups: groups to share between """ # make a list of the determinants to share types = ['sidechain', 'backbone', 'coulomb'] for type_ in types: # find maximum value for each determinant max_dets: Dict[Group, float] = {} for group in groups: for det in group.determinants[type_]: # update max dets if det.group not in max_dets.keys(): max_dets[det.group] = det.value else: max_dets[det.group] = max(det.value, max_dets[det.group], key=lambda v: abs(v)) # overwrite/add maximum value for each determinant for det_group in max_dets: new_determinant = Determinant(det_group, max_dets[det_group]) for group in groups: group.set_determinant(new_determinant, type_) def get_coupled_systems( self, groups: Iterable[Group], get_coupled_groups: CallableGroupToGroups, ) -> Iterator[Set[Group]]: """A generator that yields covalently coupled systems. Args: groups: groups for generating coupled systems get_coupled_groups: TODO - I don't know what this is Yields: covalently coupled systems """ groups = set(groups) while len(groups) > 0: # extract a system of coupled groups ... system: Set[Group] = set() self.get_a_coupled_system_of_groups( groups.pop(), system, get_coupled_groups) # ... and remove them from the list groups -= system yield system def get_a_coupled_system_of_groups(self, new_group: Group, coupled_groups: Set[Group], get_coupled_groups: CallableGroupToGroups): """Set up coupled systems of groups. Args: new_group: added to coupled_groups coupled_groups: existing coupled groups get_coupled_groups: TODO - I don't know what this """ coupled_groups.add(new_group) for coupled_group in get_coupled_groups(new_group): if coupled_group not in coupled_groups: self.get_a_coupled_system_of_groups(coupled_group, coupled_groups, get_coupled_groups) def calculate_folding_energy(self, ph=None, reference=None): """Calculate folding energy over all groups in conformation container. Args: ph: pH for calculation reference: reference state Returns: folding energy TODO - need units """ ddg = 0.0 for group in self.groups: ddg += group.calculate_folding_energy(self.parameters, ph=ph, reference=reference) return ddg def calculate_charge(self, parameters: Parameters, ph: float): """Calculate charge for folded and unfolded states. Args: parameters: parameters for calculation ph: pH for calculation Returns: 1. charge for unfolded state 2. charge for folded state """ unfolded = folded = 0.0 for group in self.get_titratable_groups(): unfolded += group.calculate_charge(parameters, ph=ph, state='unfolded') folded += group.calculate_charge(parameters, ph=ph, state='folded') return unfolded, folded def get_backbone_groups(self) -> List[Group]: """Get backbone groups needed for the pKa calculations. Returns: list of groups """ return [group for group in self.groups if 'BB' in group.type] def get_sidechain_groups(self): """Get sidechain groups needed for the pKa calculations. Returns: list of groups """ return [ group for group in self.groups if ('BB' not in group.type and not group.atom.cysteine_bridge)] def get_covalently_coupled_groups(self): """Get covalently coupled groups needed for pKa calculations. Returns: list of groups """ return [ g for g in self.groups if len(g.covalently_coupled_groups) > 0] def get_non_covalently_coupled_groups(self): """Get non-covalently coupled groups needed for pKa calculations. Returns: list of groups """ return [ g for g in self.groups if len(g.non_covalently_coupled_groups) > 0] def get_backbone_nh_groups(self): """Get NH backbone groups needed for pKa calculations. Returns: list of groups """ return [group for group in self.groups if group.type == 'BBN'] def get_backbone_co_groups(self): """Get CO backbone groups needed for pKa calculations. Returns: list of groups """ return [group for group in self.groups if group.type == 'BBC'] def get_groups_in_residue(self, residue): """Get residue groups needed for pKa calculations. Args: residue: specific residue with groups Returns: list of groups """ return [ group for group in self.groups if group.residue_type == residue] def get_titratable_groups(self): """Get all titratable groups needed for pKa calculations. Returns: list of groups """ return [group for group in self.groups if group.titratable] def get_groups_for_calculations(self): """Get a list of groups that should be included in results report. If --titrate_only option is specified, only residues that are titratable and are in that list are included; otherwise all titratable residues and CYS residues are included. Returns: list of groups """ return [group for group in self.groups if group.use_in_calculations()] def get_acids(self): """Get acid groups needed for pKa calculations. Returns: list of groups """ return [ group for group in self.groups if (group.residue_type in self.parameters.acid_list and not group.atom.cysteine_bridge)] def get_backbone_reorganisation_groups(self): """Get groups involved with backbone reorganization. Returns: list of groups """ return [ group for group in self.groups if (group.residue_type in self.parameters.backbone_reorganisation_list and not group.atom.cysteine_bridge)] def get_ions(self): """Get ion groups. Returns: list of groups """ return [ group for group in self.groups if group.residue_type in self.parameters.ions.keys()] def get_group_names(self, group_list: NoReturn) -> NoReturn: # FIXME unused? """Get names of groups in list. Args: group_list: list to check Returns: list of groups """ if TYPE_CHECKING: assert False return [group for group in self.groups if group.type in group_list] def get_ligand_atoms(self) -> List["Atom"]: """Get atoms associated with ligands. Returns: list of atoms """ return [atom for atom in self.atoms if atom.type == 'hetatm'] def get_heavy_ligand_atoms(self) -> List["Atom"]: """Get heavy atoms associated with ligands. Returns: list of atoms """ return [ atom for atom in self.atoms if atom.type == 'hetatm' and atom.element != 'H'] def get_chain(self, chain: str) -> List["Atom"]: """Get atoms associated with a specific chain. Args: chain: chain to select Returns: list of atoms """ return [atom for atom in self.atoms if atom.chain_id != chain] def add_atom(self, atom: "Atom"): """Add atom to container. Args: atom: atom to add """ self.atoms.append(atom) if not atom.conformation_container: atom.conformation_container = self if not atom.molecular_container: atom.molecular_container = self.molecular_container # store chain id for bookkeeping if atom.chain_id not in self.chains: self.chains.append(atom.chain_id) def copy_atom(self, atom): """Add a copy of the atom to container. Args: atom: atom to copy and add """ new_atom = atom.make_copy() self.atoms.append(new_atom) new_atom.conformation_container = self def get_non_hydrogen_atoms(self): """Get atoms that are not hydrogens. Returns: list of atoms """ return [atom for atom in self.atoms if atom.element != 'H'] def top_up(self, other): """Adds any atoms found in `other` but not in this container. Tops up self with all atoms found in other but not in self. Args: other: conformation container with atoms to add """ self.top_up_from_atoms(other.atoms) def top_up_from_atoms(self, other_atoms: Iterable["Atom"]): """Adds atoms which are missing from this container. Args: other_atoms: Reference atoms """ my_residue_labels = {a.residue_label for a in self.atoms} res_names = {(a.chain_id, a.res_num): a.res_name for a in self.atoms} for atom in other_atoms: if atom.residue_label not in my_residue_labels: if res_names.setdefault((atom.chain_id, atom.res_num), atom.res_name) != atom.res_name: # don't merge different residue types, e.g. alt-loc mutant continue self.copy_atom(atom) def find_group(self, group): """Find a group in the container. Args: group: group to find Returns: False (if group not found) or group """ for group_ in self.groups: if group_.atom.residue_label == group.atom.residue_label: if group_.type == group.type: return group_ return False def set_ligand_atom_names(self): """Set names for atoms in ligands.""" for atom in self.get_ligand_atoms(): propka.ligand.assign_sybyl_type(atom) def __str__(self): """String that lists statistics of atoms and groups.""" fmt = ( "Conformation container {name} with {natoms:d} atoms and " "{ngroups:d} groups") str_ = fmt.format( name=self.name, natoms=len(self), ngroups=len(self.groups)) return str_ def __len__(self): """Number of atoms in container.""" return len(self.atoms) def sort_atoms(self): """Sort atoms by `self.sort_atoms_key()` and renumber.""" # sort the atoms ... self.atoms.sort(key=self.sort_atoms_key) # ... and re-number them for i in range(len(self.atoms)): self.atoms[i].numb = i+1 @staticmethod def sort_atoms_key(atom: "Atom") -> float: """Generate key for atom sorting. Args: atom: atom for key generation. Returns: key for atom """ key = ord(atom.chain_id) * UNICODE_MULTIPLIER key += atom.res_num * RESIDUE_MULTIPLIER if len(atom.name) > len(atom.element): key += ord(atom.name[len(atom.element)]) return key propka-3.5.1/propka/coupled_groups.py000066400000000000000000000403261454467047000177340ustar00rootroot00000000000000""" Coupling between groups ======================= Describe and analyze energetic coupling between groups. """ import logging import itertools from typing import Optional import propka.lib from propka.group import Group from propka.output import make_interaction_map from propka.parameters import Parameters _LOGGER = logging.getLogger(__name__) class NonCovalentlyCoupledGroups: """Groups that are coupled without covalent bonding.""" parameters: Optional[Parameters] = None do_prot_stat = True def is_coupled_protonation_state_probability(self, group1, group2, energy_method, return_on_fail=True): """Check whether two groups are energetically coupled. Args: group1: first group for interaction group2: second group for interaction energy_method: function for calculating energy return_on_fail: return if part of the calculation fails Returns: dictionary describing coupling """ assert self.parameters is not None # check if the interaction energy is high enough interaction_energy = max(self.get_interaction(group1, group2), self.get_interaction(group2, group1)) if (interaction_energy <= self.parameters.min_interaction_energy and return_on_fail): return {'coupling_factor': -1.0} # calculate intrinsic pKa's, if not already done for group in [group1, group2]: if group.intrinsic_pka is None: group.calculate_intrinsic_pka() use_ph = self.parameters.pH if self.parameters.pH == 'variable': use_ph = min(group1.pka_value, group2.pka_value) default_energy = energy_method(ph=use_ph, reference=self.parameters.reference) default_pka1 = group1.pka_value default_pka2 = group2.pka_value # check that pka values are within relevant limits if (max(default_pka1, default_pka2) < self.parameters.min_pka or min(default_pka1, default_pka2) > self.parameters.max_pka): if return_on_fail: return {'coupling_factor': -1.0} # Swap interactions and re-calculate pKa values self.swap_interactions([group1], [group2]) group1.calculate_total_pka() group2.calculate_total_pka() # store swapped energy and pka's swapped_energy = energy_method( ph=use_ph, reference=self.parameters.reference) swapped_pka1 = group1.pka_value swapped_pka2 = group2.pka_value pka_shift1 = swapped_pka1 - default_pka1 pka_shift2 = swapped_pka2 - default_pka2 # Swap back to original protonation state self.swap_interactions([group1], [group2]) group1.calculate_total_pka() group2.calculate_total_pka() # check difference in free energy if (abs(default_energy - swapped_energy) > self.parameters.max_free_energy_diff and return_on_fail): return {'coupling_factor': -1.0} # check pka shift if (max(abs(pka_shift1), abs(pka_shift2)) < self.parameters.min_swap_pka_shift and return_on_fail): return {'coupling_factor': -1.0} # check intrinsic pka diff if (abs(group1.intrinsic_pka - group2.intrinsic_pka) > self.parameters.max_intrinsic_pka_diff and return_on_fail): return {'coupling_factor': -1.0} # if everything is OK, calculate the coupling factor and return all # info factor = ( self.get_free_energy_diff_factor(default_energy, swapped_energy) * self.get_pka_diff_factor(group1.intrinsic_pka, group2.intrinsic_pka) * self.get_interaction_factor(interaction_energy)) return {'coupling_factor': factor, 'default_energy': default_energy, 'swapped_energy': swapped_energy, 'interaction_energy': interaction_energy, 'swapped_pka1': swapped_pka1, 'swapped_pka2': swapped_pka2, 'pka_shift1': pka_shift1, 'pka_shift2': pka_shift2, 'pH': use_ph} def get_pka_diff_factor(self, pka1, pka2): """Get scaling factor for difference between intrinsic pKa values. Args: pka1: first pKa to compare pka2: second pKa to compare Returns: float value of scaling factor """ assert self.parameters is not None intrinsic_pka_diff = abs(pka1-pka2) res = 0.0 if intrinsic_pka_diff <= self.parameters.max_intrinsic_pka_diff: res = ( 1-(intrinsic_pka_diff / self.parameters.max_intrinsic_pka_diff)**2) return res def get_free_energy_diff_factor(self, energy1, energy2): """Get scaling factor for difference between free energies. Args: energy1: first energy to compare energy2: second energy to compare Returns: float value of scaling factor """ assert self.parameters is not None free_energy_diff = abs(energy1-energy2) res = 0.0 if free_energy_diff <= self.parameters.max_free_energy_diff: res = 1-(free_energy_diff/self.parameters.max_free_energy_diff)**2 return res def get_interaction_factor(self, interaction_energy): """Get scaling factor related to interaction energy. Args: interaction_energy: interaction energy Returns: float value of scaling factor """ assert self.parameters is not None res = 0.0 interaction_energy = abs(interaction_energy) if interaction_energy >= self.parameters.min_interaction_energy: res = ( (interaction_energy-self.parameters.min_interaction_energy) / (1.0+interaction_energy - self.parameters.min_interaction_energy)) return res def identify_non_covalently_coupled_groups(self, conformation, verbose=True): """Find coupled residues in protein. Args: conformation: protein conformation to test verbose: verbose output (boolean) """ self.parameters = conformation.parameters if verbose: info_fmt = ( '\n' ' Warning: When using the -d option, pKa values based on \n' '\'swapped\' interactions\n' ' will be writting to the output .pka file\n' '\n' '{sep}\n' '\n' ' Detecting non-covalently coupled residues\n' '{sep}\n' ' Maximum pKa difference: ' '{c.max_intrinsic_pka_diff:>4.2f} pKa units\n' ' Minimum interaction energy: ' '{c.min_interaction_energy:>4.2f} pKa units\n' ' Maximum free energy diff.: ' '{c.max_free_energy_diff:>4.2f} pKa units\n' ' Minimum swap pKa shift: ' '{c.min_swap_pka_shift:>4.2f} pKa units\n' ' pH: ' '{c.pH:>6} \n' ' Reference: ' '{c.reference}\n' ' Min pKa: ' '{c.min_pka:>4.2f}\n' ' Max pKa: ' '{c.max_pka:>4.2f}\n' '\n') sep = "-" * 103 _LOGGER.info(info_fmt.format(sep=sep, c=self.parameters)) # find coupled residues titratable_groups = conformation.get_titratable_groups() if not conformation.non_covalently_coupled_groups: for group1 in titratable_groups: for group2 in titratable_groups: if group1 == group2: break if (group1 not in group2.non_covalently_coupled_groups and self.do_prot_stat): data = ( self .is_coupled_protonation_state_probability( group1, group2, conformation.calculate_folding_energy)) if data['coupling_factor'] > 0.0: group1.couple_non_covalently(group2) if verbose: self.print_out_swaps(conformation) def print_out_swaps(self, conformation): """Print out something having to do with coupling interactions. Args: conformation: conformation to print """ map_ = make_interaction_map( 'Non-covalent coupling map for {0:s}'.format(str(conformation)), conformation.get_non_covalently_coupled_groups(), lambda g1, g2: g1 in g2.non_covalently_coupled_groups) _LOGGER.info(map_) for system in conformation.get_coupled_systems( conformation.get_non_covalently_coupled_groups(), Group.get_non_covalently_coupled_groups): self.print_system(conformation, list(system)) def print_system(self, conformation, system): """Print out something about the system. Args: conformation: conformation to print system: system to print """ _LOGGER.info( 'System containing {0:d} groups:'.format(len(system))) # make list of interactions within this system interactions = list(itertools.combinations(system, 2)) # print out coupling info for each interaction coup_info = '' for interaction in interactions: data = ( self.is_coupled_protonation_state_probability( interaction[0], interaction[1], conformation.calculate_folding_energy, return_on_fail=False)) coup_info += ( self.make_data_to_string(data, interaction[0], interaction[1]) + '\n\n') _LOGGER.info(coup_info) # make list of possible combinations of swap to try out combinations = propka.lib.generate_combinations(interactions) # Make possible swap combinations swap_info = '' swap_info += self.print_determinants_section(system, 'Original') for combination in combinations: # Tell the user what is swap in this combination swap_info += 'Swapping the following interactions:\n' for interaction in combination: swap_info += ' {0:s} {1:s}\n'.format( interaction[0].label, interaction[1].label) # swap... for interaction in combination: self.swap_interactions([interaction[0]], [interaction[1]]) swap_info += self.print_determinants_section(system, 'Swapped') _LOGGER.info(swap_info) @staticmethod def get_interaction(group1: Group, group2: Group, include_side_chain_hbs=True): """Get interaction energy between two groups. Args: group1: first group for interaction group2: second group for interaction include_side_chain_hbs: include sidechain hydrogen bonds in energy Returns: interaction energy (float) """ determinants = group1.determinants['coulomb'] if include_side_chain_hbs: determinants = ( group1.determinants['sidechain'] + group1.determinants['coulomb']) interaction_energy = 0.0 for det in determinants: if group2 == det.group: interaction_energy += det.value return interaction_energy def print_determinants_section(self, system, tag): """Print determinants of system. Args: system: set of groups tag: something to add to output Returns: string with summary """ all_labels = [g.label for g in system] str_ = ' ' + '-' * 113 + '\n' for group in system: str_ += self.tagged_format( ' {0:<8s}|'.format(tag), group.get_determinant_string(), all_labels) return str_ + '\n' def swap_interactions(self, groups1, groups2, include_side_chain_hbs=True): """Swap interactions between two groups. Args: group1: first group to swap group2: second group to swap """ for i, group1 in enumerate(groups1): group2 = groups2[i] # swap the interactions! self.transfer_determinant(group1.determinants['coulomb'], group2.determinants['coulomb'], group1.label, group2.label) if include_side_chain_hbs: self.transfer_determinant(group1.determinants['sidechain'], group2.determinants['sidechain'], group1.label, group2.label) # re-calculate pKa values group1.calculate_total_pka() group2.calculate_total_pka() @staticmethod def transfer_determinant(determinants1, determinants2, label1, label2): """Transfer information between two sets of determinants. Args: determinants1: determinant list determinants2: determinant list label1: label for list 1 label2: label for list 2 """ # find out what to transfer... from1to2 = [] from2to1 = [] for det in determinants1: if det.label == label2: from1to2.append(det) for det in determinants2: if det.label == label1: from2to1.append(det) # ...and transfer it! for det in from1to2: det.label = label1 determinants2.append(det) determinants1.remove(det) for det in from2to1: det.label = label2 determinants1.append(det) determinants2.remove(det) @staticmethod def tagged_format(tag, str_, labels): """Tag a string. Args: tag: tag to add str_: string to tag labels: labels to replace Returns: tagged string """ str_ = "{0:s} {1:s}".format(tag, str_) str_ = str_.replace('\n', '\n{0:s} '.format(tag)) for label in labels: str_ = str_.replace(label, '\033[31m{0:s}\033[30m'.format(label)) return str_ + '\n' @staticmethod def make_data_to_string(data, group1, group2): """Describe interaction between groups. Args: data: data about interactions group1: first group group2: second group Returns: formatted string with information. """ str_ = ( " {label1} and {label2} coupled (prot.state): {coupl_fact:>5.2f}\n" " Energy levels: {def_energy:>6.2f}, {swap_energy:>6.2f} " "(difference: {diff_energy:>6.2f}) at pH {ph:>6.2f}\n" " Interaction energy: {int_energy:>6.2f}\n" " Intrinsic pka's: {pka1:>6.2f}, {pka2:>6.2f} " "(difference: {diff_pka:>6.2f})\n" " Swapped pKa's: {swap1:>6.2f}, {swap2:>6.2f} " "(difference: {shift1:>6.2f}, {shift2:>6.2f})" ).format( label1=group1.label, label2=group2.label, coupl_fact=data['coupling_factor'], def_energy=data['default_energy'], swap_energy=data['swapped_energy'], diff_energy=data['default_energy']-data['swapped_energy'], ph=data['pH'], int_energy=data['interaction_energy'], pka1=group1.intrinsic_pka, pka2=group2.intrinsic_pka, diff_pka=group1.intrinsic_pka-group2.intrinsic_pka, swap1=data['swapped_pka1'], swap2=data['swapped_pka2'], shift1=data['pka_shift1'], shift2=data['pka_shift2']) return str_ NCCG = NonCovalentlyCoupledGroups() propka-3.5.1/propka/determinant.py000066400000000000000000000021771454467047000172160ustar00rootroot00000000000000""" Determinant =========== Provides the :class:`Determinant` class. .. TODO:: It is confusing to have both `determinant.py` and `determinants.py`. Should these be merged? .. SeeAlso:: - :mod:`propka.determinants` - :mod:`propka.iterative` """ from typing import TYPE_CHECKING if TYPE_CHECKING: from propka.group import Group class Determinant: """Determinant class. Appears to be a container for storing information and values about groups that interact to influence titration states. TODO - figure out what this class does. """ def __init__(self, group: "Group", value: float): """Initialize the object. Args: group: group associated with Determinant object value: value to assign to group """ self.group = group self.label = group.label self.value = value def add(self, value: float): """Increment determinant value. Args: value: value to add to determinant """ self.value += value def __str__(self): return '{0:s}: {1:8.2f}'.format(self.label, self.value) propka-3.5.1/propka/determinants.py000066400000000000000000000270711454467047000174010ustar00rootroot00000000000000""" Working with Determinants ========================= Functions to manipulate :class:`propka.determinant.Determinant` objects. .. TODO:: It is confusing to have both `determinant.py` and `determinants.py`. Should these be merged? .. SeeAlso:: :mod:`propka.determinant` """ import math from typing import List import propka.calculations import propka.iterative import propka.lib import propka.vector_algebra from propka.calculations import squared_distance, get_smallest_distance from propka.energy import angle_distance_factors, hydrogen_bond_energy from propka.determinant import Determinant from propka.group import Group from propka.iterative import Interaction from propka.version import Version # Cutoff for angle factor # TODO - this constant appears elsewhere in the package. # It should be moved to a configuration file. FANGLE_MIN = 0.001 def set_determinants(propka_groups: List[Group], version: Version, options=None): """Add side-chain and coulomb determinants/perturbations to all residues. NOTE - backbone determinants are set separately Args: propka_groups: groups to adjust version: version object options: options object """ iterative_interactions: List[Interaction] = [] # --- NonIterative section ---# for group1 in propka_groups: for group2 in propka_groups: if group1 == group2: break # do not calculate interactions for coupled groups if group2 in group1.covalently_coupled_groups: break distance = propka.calculations.distance(group1, group2) if distance < version.parameters.coulomb_cutoff2: interaction_type = ( version.parameters.interaction_matrix.get_value( group1.type, group2.type)) if interaction_type == 'I': propka.iterative.add_to_determinant_list( group1, group2, distance, iterative_interactions, version=version) elif interaction_type == 'N': add_determinants(group1, group2, distance, version) # --- Iterative section ---# propka.iterative.add_determinants(iterative_interactions, version) def add_determinants(group1, group2, distance, version): """Add determinants and perturbations for distance(R1,R2) < coulomb_cutoff. Args: group1: first group to add group2: second group to add distance: distance between groups version: version object """ # side-chain determinant add_sidechain_determinants(group1, group2, version) # Coulomb determinant add_coulomb_determinants(group1, group2, distance, version) def add_sidechain_determinants(group1: Group, group2: Group, version: Version): """Add side-chain determinants and perturbations. NOTE - res_num1 > res_num2 Args: group1: first group to add group2: second group to add version: version object """ hbond_interaction = version.hydrogen_bond_interaction(group1, group2) if hbond_interaction: if group1.charge == group2.charge: # acid pair or base pair if group1.model_pka < group2.model_pka: new_determinant1 = Determinant(group2, -hbond_interaction) new_determinant2 = Determinant(group1, hbond_interaction) else: new_determinant1 = Determinant(group2, hbond_interaction) new_determinant2 = Determinant(group1, -hbond_interaction) else: new_determinant1 = Determinant( group2, hbond_interaction*group1.charge) new_determinant2 = Determinant( group1, hbond_interaction*group2.charge) group1.determinants['sidechain'].append(new_determinant1) group2.determinants['sidechain'].append(new_determinant2) def add_coulomb_determinants(group1, group2, distance, version): """Add non-iterative Coulomb determinants and perturbations. Args: group1: first group to add group2: second group to add distance: distance between groups version: version object """ coulomb_interaction = version.electrostatic_interaction( group1, group2, distance) if coulomb_interaction: q1 = group1.charge q2 = group2.charge # assigning the Coulombic interaction if q1 < 0.0 and q2 < 0.0: # both are acids add_coulomb_acid_pair(group1, group2, coulomb_interaction) elif q1 > 0.0 and q2 > 0.0: # both are bases add_coulomb_base_pair(group1, group2, coulomb_interaction) else: # one of each add_coulomb_ion_pair(group1, group2, coulomb_interaction) def add_coulomb_acid_pair(object1, object2, value): """Add the Coulomb interaction (an acid pair). The higher pKa is raised. Args: object1: first part of pair object2: second part of pair value: determinant value """ if object1.model_pka > object2.model_pka: new_determinant = Determinant(object2, value) object1.determinants['coulomb'].append(new_determinant) else: new_determinant = Determinant(object1, value) object2.determinants['coulomb'].append(new_determinant) def add_coulomb_base_pair(object1, object2, value): """Add the Coulomb interaction (a base pair). The lower pKa is lowered. Args: object1: first part of pair object2: second part of pair value: determinant value """ if object1.model_pka < object2.model_pka: new_determinant = Determinant(object2, -value) object1.determinants['coulomb'].append(new_determinant) else: new_determinant = Determinant(object1, -value) object2.determinants['coulomb'].append(new_determinant) def add_coulomb_ion_pair(object1, object2, value): """Add the Coulomb interaction (an acid-base pair). The pKa of the acid is lowered & the pKa of the base is raised. Args: object1: first part of pair object2: second part of pair value: determinant value """ # residue1 q1 = object1.charge new_determinant = Determinant(object2, q1*value) object1.determinants['coulomb'].append(new_determinant) # residue2 q2 = object2.charge new_determinant = Determinant(object1, q2*value) object2.determinants['coulomb'].append(new_determinant) def set_ion_determinants(conformation_container, version): """Add ion determinants and perturbations. Args: conformation_container: conformation to set version: version object """ for titratable_group in conformation_container.get_titratable_groups(): for ion_group in conformation_container.get_ions(): dist_sq = squared_distance(titratable_group, ion_group) if dist_sq < version.parameters.coulomb_cutoff2_squared: weight = version.calculate_pair_weight( titratable_group.num_volume, ion_group.num_volume) # the pKa of both acids and bases are shifted up by negative # ions (and vice versa) value = ( -ion_group.charge * version.calculate_coulomb_energy( math.sqrt(dist_sq), weight)) new_det = Determinant(ion_group, value) titratable_group.determinants['coulomb'].append(new_det) def set_backbone_determinants(titratable_groups, backbone_groups, version): """Set determinants between titrable and backbone groups. Args: titratable_groups: list of titratable groups backbone_groups: list of backbone groups version: version object """ for titratable_group in titratable_groups: titratable_group_interaction_atoms = ( titratable_group.interaction_atoms_for_acids) if not titratable_group_interaction_atoms: continue # find out which backbone groups this titratable is interacting with for backbone_group in backbone_groups: # find the interacting atoms backbone_interaction_atoms = ( backbone_group.get_interaction_atoms(titratable_group)) if not backbone_interaction_atoms: continue # find the smallest distance [backbone_atom, distance, titratable_atom] = ( get_smallest_distance( backbone_interaction_atoms, titratable_group_interaction_atoms)) assert backbone_atom is not None assert titratable_atom is not None # get the parameters parameters = ( version.get_backbone_hydrogen_bond_parameters( backbone_atom, titratable_atom)) if not parameters: continue [dpka_max, [cutoff1, cutoff2]] = parameters if distance < cutoff2: # calculate angle factor f_angle = 1.0 # for BBC groups, the hydrogen is on the titratable group # # Titra. # / # H # . # O # || # C if backbone_group.type == 'BBC': if (titratable_group.type in version.parameters.angular_dependent_sidechain_interactions): if titratable_atom.element == 'H': heavy_atom = titratable_atom.bonded_atoms[0] hydrogen_atom = titratable_atom [_, f_angle, _] = angle_distance_factors( atom1=heavy_atom, atom2=hydrogen_atom, atom3=backbone_atom) else: # Either the structure is corrupt (no hydrogen), # or the heavy atom is closer to the titratable # atom than the hydrogen. In either case we set the # angle factor to 0 f_angle = 0.0 # for BBN groups, the hydrogen is on the backbone group # # Titra. # . # H # | # N # / \ if backbone_group.type == 'BBN': if backbone_atom.element == 'H': backbone_n = backbone_atom.bonded_atoms[0] backbone_h = backbone_atom [_, f_angle, _] = ( angle_distance_factors( atom1=titratable_atom, atom2=backbone_h, atom3=backbone_n)) else: # Either the structure is corrupt (no hydrogen), or the # heavy atom is closer to the titratable atom than the # hydrogen. In either case we set the angle factor to 0 f_angle = 0.0 if f_angle > FANGLE_MIN: value = ( titratable_group.charge * hydrogen_bond_energy( distance, dpka_max, [cutoff1, cutoff2], f_angle)) new_determinant = Determinant(backbone_group, value) titratable_group.determinants['backbone'].append( new_determinant) propka-3.5.1/propka/energy.py000066400000000000000000000516311454467047000161740ustar00rootroot00000000000000""" Energy calculations =================== Energy calculations. """ import math import logging from typing import TYPE_CHECKING, Optional, Sequence from propka.atom import Atom from propka.parameters import Parameters if TYPE_CHECKING: from propka.conformation_container import ConformationContainer from propka.group import Group from propka.version import Version from propka.calculations import squared_distance, get_smallest_distance _LOGGER = logging.getLogger(__name__) # TODO - I have no idea what these constants mean so I labeled them "UNK_" UNK_MIN_DISTANCE = 2.75 MIN_DISTANCE_4TH = math.pow(UNK_MIN_DISTANCE, 4) UNK_DIELECTRIC1 = 160 UNK_DIELECTRIC2 = 30 UNK_PKA_SCALING1 = 244.12 UNK_BACKBONE_DISTANCE1 = 6.0 UNK_BACKBONE_DISTANCE2 = 3.0 UNK_FANGLE_MIN = 0.001 UNK_PKA_SCALING2 = 0.8 COMBINED_NUM_BURIED_MAX = 900 SEPARATE_NUM_BURIED_MAX = 400 def radial_volume_desolvation(parameters, group: "Group") -> None: """Calculate desolvation terms for group. Args: parameters: parameters for desolvation calculation group: group of atoms for calculation """ assert group.atom.conformation_container is not None all_atoms = group.atom.conformation_container.get_non_hydrogen_atoms() volume = 0.0 group.num_volume = 0 min_dist_4th = MIN_DISTANCE_4TH for atom in all_atoms: # ignore atoms in the same residue if (atom.res_num == group.atom.res_num and atom.chain_id == group.atom.chain_id): continue sq_dist = squared_distance(group, atom) # desolvation if sq_dist < parameters.desolv_cutoff_squared: # use a default relative volume of 1.0 if the volume of the element # is not found in parameters # insert check for methyl groups if atom.element == 'C' and atom.name not in ['CA', 'C']: dvol = parameters.VanDerWaalsVolume['C4'] else: dvol = parameters.VanDerWaalsVolume.get(atom.element, 1.0) dv_inc = dvol/max(min_dist_4th, sq_dist*sq_dist) volume += dv_inc # buried if sq_dist < parameters.buried_cutoff_squared: group.num_volume += 1 group.buried = calculate_weight(parameters, group.num_volume) scale_factor = calculate_scale_factor(parameters, group.buried) volume_after_allowance = max(0.00, volume-parameters.desolvationAllowance) group.energy_volume = ( group.charge * parameters.desolvationPrefactor * volume_after_allowance * scale_factor) def calculate_scale_factor(parameters, weight: float) -> float: """Calculate desolvation scaling factor. Args: parameters: parameters for desolvation calculation weight: weight for scaling factor Returns: scaling factor """ scale_factor = ( 1.0 - (1.0 - parameters.desolvationSurfaceScalingFactor) * (1.0 - weight) ) return scale_factor def calculate_weight(parameters: Parameters, num_volume: float) -> float: """Calculate the atom-based desolvation weight. TODO - figure out why a similar function exists in version.py Args: parameters: parameters for desolvation calculation num_volume: number of heavy atoms within desolvation calculation volume Returns: desolvation weight """ weight = ( float(num_volume - parameters.Nmin) / float(parameters.Nmax - parameters.Nmin)) weight = min(1.0, weight) weight = max(0.0, weight) return weight def calculate_pair_weight(parameters: Parameters, num_volume1: int, num_volume2: int) -> float: """Calculate the atom-pair based desolvation weight. Args: num_volume1: number of heavy atoms within first desolvation volume num_volume2: number of heavy atoms within second desolvation volume Returns: desolvation weight """ num_volume = num_volume1 + num_volume2 num_min = 2*parameters.Nmin num_max = 2*parameters.Nmax weight = float(num_volume - num_min)/float(num_max - num_min) weight = min(1.0, weight) weight = max(0.0, weight) return weight def hydrogen_bond_energy(dist, dpka_max: float, cutoffs, f_angle=1.0) -> float: """Calculate hydrogen-bond interaction pKa shift. Args: dist: distance for hydrogen bond dpka_max: maximum pKa value shift cutoffs: array with max and min distance values f_angle: angle scaling factor Returns: pKa shift value """ if dist < cutoffs[0]: value = 1.00 elif dist > cutoffs[1]: value = 0.00 else: value = 1.0 - (dist - cutoffs[0])/(cutoffs[1] - cutoffs[0]) dpka = dpka_max*value*f_angle return abs(dpka) def angle_distance_factors( atom1: Optional[Atom] = None, atom2: Atom = None, # type: ignore[assignment] atom3: Atom = None, # type: ignore[assignment] center: Optional[Sequence[float]] = None): """Calculate distance and angle factors for three atoms for backbone interactions. NOTE - you need to use atom1 to be the e.g. ASP atom if distance is reset at return: [O1 -- H2-N3]. Also generalized to be able to be used for residue 'centers' for C=O COO interactions. Args: atom1: first atom for calculation (could be None) atom2: second atom for calculation atom3: third atom for calculation center: center point between atoms 1 and 2 Returns [distance factor between atoms 1 and 2, angle factor, distance factor between atoms 2 and 3] """ # The angle factor # # ---closest_atom1/2 # . # . # the_hydrogen---closest_atom2/1--- dx_32 = atom2.x - atom3.x dy_32 = atom2.y - atom3.y dz_32 = atom2.z - atom3.z dist_23 = math.sqrt(dx_32 * dx_32 + dy_32 * dy_32 + dz_32 * dz_32) dx_32 = dx_32/dist_23 dy_32 = dy_32/dist_23 dz_32 = dz_32/dist_23 if atom1 is None: assert center is not None dx_21 = center[0] - atom2.x dy_21 = center[1] - atom2.y dz_21 = center[2] - atom2.z else: dx_21 = atom1.x - atom2.x dy_21 = atom1.y - atom2.y dz_21 = atom1.z - atom2.z dist_12 = math.sqrt(dx_21 * dx_21 + dy_21 * dy_21 + dz_21 * dz_21) dx_21 = dx_21/dist_12 dy_21 = dy_21/dist_12 dz_21 = dz_21/dist_12 f_angle = dx_21*dx_32 + dy_21*dy_32 + dz_21*dz_32 return dist_12, f_angle, dist_23 def hydrogen_bond_interaction(group1: "Group", group2: "Group", version: "Version"): """Calculate energy for hydrogen bond interactions between two groups. Args: group1: first interacting group group2: second interacting group version: an object that contains version-specific parameters Returns: hydrogen bond interaction energy """ # find the smallest distance between interacting atoms atoms1 = group1.get_interaction_atoms(group2) atoms2 = group2.get_interaction_atoms(group1) [closest_atom1, dist, closest_atom2] = get_smallest_distance( atoms1, atoms2 ) if closest_atom1 is None or closest_atom2 is None: _LOGGER.warning( 'Side chain interaction failed for {0:s} and {1:s}'.format( group1.label, group2.label)) return None # get the parameters [dpka_max, cutoff] = version.get_hydrogen_bond_parameters(closest_atom1, closest_atom2) if (dpka_max is None) or (None in cutoff): return None # check that the closest atoms are close enough if dist >= cutoff[1]: return None # check that bond distance criteria is met min_hbond_dist = version.parameters.min_bond_distance_for_hydrogen_bonds if group1.atom.is_atom_within_bond_distance( group2.atom, min_hbond_dist, 1 ): return None # set angle factor f_angle = 1.0 if ( group2.type in version.parameters.angular_dependent_sidechain_interactions ): if closest_atom2.element == 'H': heavy_atom = closest_atom2.bonded_atoms[0] hydrogen = closest_atom2 dist, f_angle, _ = angle_distance_factors(closest_atom1, hydrogen, heavy_atom) else: # Either the structure is corrupt (no hydrogen), or the heavy atom # is closer to the titratable atom than the hydrogen. In either # case, we set the angle factor to 0 f_angle = 0.0 elif ( group1.type in version.parameters.angular_dependent_sidechain_interactions ): if closest_atom1.element == 'H': heavy_atom = closest_atom1.bonded_atoms[0] hydrogen = closest_atom1 dist, f_angle, _ = angle_distance_factors(closest_atom2, hydrogen, heavy_atom) else: # Either the structure is corrupt (no hydrogen), or the heavy atom # is closer to the titratable atom than the hydrogen. In either # case, we set the angle factor to 0 f_angle = 0.0 weight = version.calculate_pair_weight( group1.num_volume, group2.num_volume ) exception, value = version.check_exceptions(group1, group2) if exception: # Do nothing, value should have been assigned. pass else: value = version.calculate_side_chain_energy( dist, dpka_max, cutoff, weight, f_angle) return value def electrostatic_interaction(group1, group2, dist, version): """Calculate electrostatic interaction betwee two groups. Args: group1: first interacting group group2: second interacting group dist: distance between groups version: version-specific object with parameters and functions Returns: electrostatic interaction energy or None (if no interaction is appropriate) """ # check if we should do coulomb interaction at all if not version.check_coulomb_pair(group1, group2, dist): return None weight = version.calculate_pair_weight( group1.num_volume, group2.num_volume ) value = version.calculate_coulomb_energy(dist, weight) return value def check_coulomb_pair(parameters: Parameters, group1: "Group", group2: "Group", dist: float) -> bool: """Checks if this Coulomb interaction should be done. NOTE - this is a propka2.0 hack TODO - figure out why a similar function exists in version.py Args: parameters: parameters for Coulomb calculations group1: first interacting group group2: second interacting group dist: distance between groups Returns: Boolean """ num_volume = group1.num_volume + group2.num_volume do_coulomb = True # check if both groups are titratable (ions are taken care of in # determinants::set_ion_determinants) if not (group1.titratable and group2.titratable): do_coulomb = False # check if the distance is not too big if dist > parameters.coulomb_cutoff2: do_coulomb = False # check that desolvation is ok if num_volume < parameters.Nmin: do_coulomb = False return do_coulomb def coulomb_energy(dist: float, weight: float, parameters) -> float: """Calculates the Coulomb interaction pKa shift based on Coulomb's law. Args: dist: distance for electrostatic interaction weight: scaling of dielectric constant parameters: parameter object for calculation Returns: pKa shift """ diel = UNK_DIELECTRIC1 - (UNK_DIELECTRIC1 - UNK_DIELECTRIC2)*weight dist = max(dist, parameters.coulomb_cutoff1) scale = ( (dist - parameters.coulomb_cutoff2) / (parameters.coulomb_cutoff1 - parameters.coulomb_cutoff2)) scale = max(0.0, scale) scale = min(1.0, scale) dpka = UNK_PKA_SCALING1/(diel*dist)*scale return abs(dpka) def backbone_reorganization(_, conformation: "ConformationContainer") -> None: """Perform calculations related to backbone reorganizations. NOTE - this was described in the code as "adding test stuff" NOTE - this function does not appear to be used TODO - figure out why a similar function exists in version.py Args: _: not used conformation: specific molecule conformation """ titratable_groups = conformation.get_backbone_reorganisation_groups() bbc_groups = conformation.get_backbone_co_groups() for titratable_group in titratable_groups: weight = titratable_group.buried dpka = 0.00 for bbc_group in bbc_groups: center = [ titratable_group.x, titratable_group.y, titratable_group.z ] atom2 = bbc_group.get_interaction_atoms(titratable_group)[0] dist, f_angle, _ = angle_distance_factors(atom2=atom2, atom3=bbc_group.atom, center=center) if dist < UNK_BACKBONE_DISTANCE1 and f_angle > UNK_FANGLE_MIN: value = ( 1.0 - (dist-UNK_BACKBONE_DISTANCE2) / (UNK_BACKBONE_DISTANCE1-UNK_BACKBONE_DISTANCE2)) dpka += UNK_PKA_SCALING2 * min(1.0, value) titratable_group.energy_local = dpka*weight def check_exceptions(version, group1, group2): """Checks for atypical behavior in interactions between two groups. Checks are made based on group type. TODO - figure out why a similar function exists in version.py Args: version: version object group1: first group for check group2: second group for check Returns: 1. Boolean indicating atypical behavior, 2. value associated with atypical interaction (None if Boolean is False) """ res_type1 = group1.type res_type2 = group2.type if (res_type1 == "COO") and (res_type2 == "ARG"): exception, value = check_coo_arg_exception(group1, group2, version) elif (res_type1 == "ARG") and (res_type2 == "COO"): exception, value = check_coo_arg_exception(group2, group1, version) elif (res_type1 == "COO") and (res_type2 == "COO"): exception, value = check_coo_coo_exception(group1, group2, version) elif (res_type1 == "CYS") and (res_type2 == "CYS"): exception, value = check_cys_cys_exception(group1, group2, version) elif ((res_type1 == "COO") and (res_type2 == "HIS") or (res_type1 == "HIS") and (res_type2 == "COO")): exception, value = check_coo_his_exception(group1, group2, version) elif ((res_type1 == "OCO") and (res_type2 == "HIS") or (res_type1 == "HIS") and (res_type2 == "OCO")): exception, value = check_oco_his_exception(group1, group2, version) elif ((res_type1 == "CYS") and (res_type2 == "HIS") or (res_type1 == "HIS") and (res_type2 == "CYS")): exception, value = check_cys_his_exception(group1, group2, version) else: # do nothing, no exception for this pair exception = False value = None return exception, value def check_coo_arg_exception(group_coo, group_arg, version): """Check for COO-ARG interaction atypical behavior. Uses the two shortest unique distances (involving 2+2 atoms) Args: group_coo: COO group group_arg: ARG group version: version object Returns: 1. Boolean indicating atypical behavior, 2. value associated with atypical interaction (None if Boolean is False) """ exception = True value_tot = 0.00 # needs to be this way since you want to find shortest distance first atoms_coo = [] atoms_coo.extend(group_coo.get_interaction_atoms(group_arg)) atoms_arg = [] atoms_arg.extend(group_arg.get_interaction_atoms(group_coo)) for _ in ["shortest", "runner-up"]: # find the closest interaction pair [closest_coo_atom, dist, closest_arg_atom] = get_smallest_distance( atoms_coo, atoms_arg ) if closest_coo_atom is None: _LOGGER.warning(f"COO interaction atoms missing for {group_coo}") continue if closest_arg_atom is None: _LOGGER.warning(f"ARG interaction atoms missing for {group_arg}") continue [dpka_max, cutoff] = version.get_hydrogen_bond_parameters( closest_coo_atom, closest_arg_atom ) # calculate and sum up interaction energy f_angle = 1.00 if ( group_arg.type in version.parameters.angular_dependent_sidechain_interactions ): atom3 = closest_arg_atom.bonded_atoms[0] dist, f_angle, _ = angle_distance_factors(closest_coo_atom, closest_arg_atom, atom3) value = hydrogen_bond_energy(dist, dpka_max, cutoff, f_angle) value_tot += value # remove closest atoms before we attemp to find the runner-up pair atoms_coo.remove(closest_coo_atom) atoms_arg.remove(closest_arg_atom) return exception, value_tot def check_coo_coo_exception(group1, group2, version): """Check for COO-COO hydrogen-bond atypical interaction behavior. Args: group1: first group for check group2: second group for check version: version object Returns: 1. Boolean indicating atypical behavior, 2. value associated with atypical interaction (None if Boolean is False) """ exception = True interact_groups12 = group1.get_interaction_atoms(group2) interact_groups21 = group2.get_interaction_atoms(group1) [closest_atom1, dist, closest_atom2] = get_smallest_distance( interact_groups12, interact_groups21 ) [dpka_max, cutoff] = version.get_hydrogen_bond_parameters( closest_atom1, closest_atom2 ) f_angle = 1.00 value = hydrogen_bond_energy(dist, dpka_max, cutoff, f_angle) weight = calculate_pair_weight( version.parameters, group1.num_volume, group2.num_volume ) value = value * (1.0 + weight) return exception, value def check_coo_his_exception(group1, group2, version): """Check for COO-HIS atypical interaction behavior Args: group1: first group for check group2: second group for check version: version object Returns: 1. Boolean indicating atypical behavior, 2. value associated with atypical interaction (None if Boolean is False) """ exception = False if check_buried(group1.num_volume, group2.num_volume): exception = True return exception, version.parameters.COO_HIS_exception def check_oco_his_exception(group1, group2, version): """Check for OCO-HIS atypical interaction behavior Args: group1: first group for check group2: second group for check version: version object Returns: 1. Boolean indicating atypical behavior, 2. value associated with atypical interaction (None if Boolean is False) """ exception = False if check_buried(group1.num_volume, group2.num_volume): exception = True return exception, version.parameters.OCO_HIS_exception def check_cys_his_exception(group1, group2, version): """Check for CYS-HIS atypical interaction behavior Args: group1: first group for check group2: second group for check version: version object Returns: 1. Boolean indicating atypical behavior, 2. value associated with atypical interaction (None if Boolean is False) """ exception = False if check_buried(group1.num_volume, group2.num_volume): exception = True return exception, version.parameters.CYS_HIS_exception def check_cys_cys_exception(group1, group2, version): """Check for CYS-CYS atypical interaction behavior Args: group1: first group for check group2: second group for check version: version object Returns: 1. Boolean indicating atypical behavior, 2. value associated with atypical interaction (None if Boolean is False) """ exception = False if check_buried(group1.num_volume, group2.num_volume): exception = True return exception, version.parameters.CYS_CYS_exception def check_buried(num_volume1, num_volume2): """Check to see if an interaction is buried Args: num_volume1: number of buried heavy atoms in volume 1 num_volume2: number of buried heavy atoms in volume 2 Returns: True if interaction is buried, False otherwise """ if ((num_volume1 + num_volume2 <= COMBINED_NUM_BURIED_MAX) and (num_volume1 <= SEPARATE_NUM_BURIED_MAX or num_volume2 <= SEPARATE_NUM_BURIED_MAX)): return False return True propka-3.5.1/propka/group.py000066400000000000000000001400361454467047000160350ustar00rootroot00000000000000""" Data structures for groups ========================== Routines and classes for storing groups important to PROPKA calculations. .. versionchanged:: 3.4.0 Removed :func:`initialize_atom_group` as reading PROPKA inputs is no longer supported. """ import logging import math from typing import cast, Dict, Iterable, List, NoReturn, Optional import propka.ligand from propka.parameters import Parameters import propka.protonate from propka.atom import Atom from propka.ligand_pka_values import LigandPkaValues from propka.determinant import Determinant _LOGGER = logging.getLogger(__name__) # Constants that start with "UNK_" are a mystery to me UNK_PKA_SCALING = -1.36 PROTONATOR = propka.protonate.Protonate(verbose=False) #: acids EXPECTED_ATOMS_ACID_INTERACTIONS = { 'COO': {'O': 2}, 'HIS': {'H': 2, 'N': 2}, 'CYS': {'S': 1}, 'TYR': {'O': 1}, 'LYS': {'N': 1}, 'ARG': {'H': 5, 'N': 3}, 'ROH': {'O': 1}, 'AMD': {'H': 2, 'N': 1}, 'TRP': {'H': 1, 'N': 1}, 'N+': {'N': 1}, 'C-': {'O': 2}, 'BBN': {'H': 1, 'N': 1}, 'BBC': {'O': 1}, 'NAR': {'H': 1, 'N': 1}, 'NAM': {'H': 1, 'N': 1}, 'F': {'F': 1}, 'Cl': {'Cl': 1}, 'OH': {'H': 1, 'O': 1}, 'OP': {'O': 1}, 'O3': {'O': 1}, 'O2': {'O': 1}, 'SH': {'S': 1}, 'CG': {'H': 5, 'N': 3}, 'C2N': {'H': 4, 'N': 2}, 'OCO': {'O': 2}, 'N30': {'H': 4, 'N': 1}, 'N31': {'H': 3, 'N': 1}, 'N32': {'H': 2, 'N': 1}, 'N33': {'H': 1, 'N': 1}, 'NP1': {'H': 2, 'N': 1}, 'N1': {'N': 1}} #: bases EXPECTED_ATOMS_BASE_INTERACTIONS = { 'COO': {'O': 2}, 'HIS': {'N': 2}, 'CYS': {'S': 1}, 'TYR': {'O': 1}, 'LYS': {'N': 1}, 'ARG': {'N': 3}, 'ROH': {'O': 1}, 'AMD': {'O': 1}, 'TRP': {'N': 1}, 'N+': {'N': 1}, 'C-': {'O': 2}, 'BBN': {'H': 1, 'N': 1}, 'BBC': {'O': 1}, 'NAR': {'H': 1, 'N': 1}, 'NAM': {'H': 1, 'N': 1}, 'F': {'F': 1}, 'Cl': {'Cl': 1}, 'OH': {'H': 1, 'O': 1}, 'OP': {'O': 1}, 'O3': {'O': 1}, 'O2': {'O': 1}, 'SH': {'S': 1}, 'CG': {'N': 3}, 'C2N': {'N': 2}, 'OCO': {'O': 2}, 'N30': {'N': 1}, 'N31': {'N': 1}, 'N32': {'N': 1}, 'N33': {'N': 1}, 'NP1': {'N': 1}, 'N1': {'N': 1}} class Group: """Class for storing groups important to pKa calculations. .. versionchanged:: 3.4.0 Removed :meth:`make_covalently_coupled_line` and :meth:`make_non_covalently_coupled_line` as writing PROPKA inputs is no longer supported. """ def __init__(self, atom: Atom): """Initialize with an atom. Args: atom: atom object """ self.atom = atom self.type = '' atom.group = self # set up data structures self.determinants: Dict[str, List[Determinant]] = { 'sidechain': [], 'backbone': [], 'coulomb': [], } self.pka_value = 0.0 self.model_pka = 0.0 # Energy associated with volume interactions self.energy_volume = 0.0 # Number of atoms associated with volume interactions self.num_volume = 0.0 # Energy associated with local interactions self.energy_local = 0.0 # Number of atoms associated with local interactions self.num_local = 0.0 self.buried = 0.0 self.x = 0.0 self.y = 0.0 self.z = 0.0 self.charge = 0 self.parameters: Optional[Parameters] = None self.exclude_cys_from_results = False self.interaction_atoms_for_acids: List[Atom] = [] self.interaction_atoms_for_bases: List[Atom] = [] self.model_pka_set = False self.intrinsic_pka = None self.titratable = False # information on covalent and non-covalent coupling self.non_covalently_coupled_groups: List["Group"] = [] self.covalently_coupled_groups: List["Group"] = [] self.coupled_titrating_group: Optional["Group"] = None self.common_charge_centre = False self.residue_type = self.atom.res_name if self.atom.terminal: self.residue_type = self.atom.terminal if self.atom.type == 'atom': fmt = "{g.residue_type:<3s}{a.res_num:>4d}{a.chain_id:>2s}" self.label = fmt.format(g=self, a=atom) elif self.atom.res_name in ['DA ', 'DC ', 'DG ', 'DT ']: fmt = "{type:1s}{elem:1s}{name:1s}{res_num:>4d}{chain:>2s}" self.label = fmt.format( type=self.residue_type[1], elem=atom.element, name=atom.name.replace('\'', '')[-1], res_num=atom.res_num, chain=atom.chain_id) else: fmt = "{type:<3s}{name:>4s}{chain:>2s}" self.label = fmt.format( type=self.residue_type, name=atom.name, chain=atom.chain_id) # container for squared distances self.squared_distances: NoReturn = cast(NoReturn, {}) # FIXME unused? def couple_covalently(self, other: "Group") -> None: """Couple this group with another group. Args: other: other group for coupling """ # do the coupling if other not in self.covalently_coupled_groups: self.covalently_coupled_groups.append(other) if self not in other.covalently_coupled_groups: other.covalently_coupled_groups.append(self) def couple_non_covalently(self, other: "Group") -> None: """Non-covalenthly couple this group with another group. Args: other: other group for coupling """ # do the coupling if other not in self.non_covalently_coupled_groups: self.non_covalently_coupled_groups.append(other) if self not in other.non_covalently_coupled_groups: other.non_covalently_coupled_groups.append(self) def get_covalently_coupled_groups(self): """Get covalently coupled groups. Returns: list of covalently coupled groups. """ return self.covalently_coupled_groups def get_non_covalently_coupled_groups(self): """Get non-covalently coupled groups. Returns: list of covalently coupled groups. """ return self.non_covalently_coupled_groups def share_determinants(self, others: Iterable["Group"]) -> None: """Share determinants between this group and others. Args: others: list of other groups """ raise NotImplementedError("unused") # for each determinant type for other in others: if other == self: the_other = other continue for type_ in ['sidechain', 'backbone', 'coulomb']: for det in other.determinants[type_]: self.share_determinant(det, type_) # recalculate pka values self.calculate_total_pka() the_other.calculate_total_pka() def share_determinant(self, new_determinant: Determinant, type_: str) -> None: """Add determinant to this group's list of determinants. Args: new_determinant: determinant to add type_: type of determinant """ added = False # first check if we already have a determinant with this label for own_determinant in self.determinants[type_]: if own_determinant.group == new_determinant.group: # if so, find the average value avr = 0.5*(own_determinant.value + new_determinant.value) own_determinant.value = avr new_determinant.value = avr added = True # otherwise we just add the determinant to our list if not added: self.determinants[type_].append( Determinant(new_determinant.group, new_determinant.value)) def __eq__(self, other): """Needed for creating sets of groups.""" if self.atom.type == 'atom': # In case of protein atoms we trust the labels return self.label == other.label else: # For heterogene atoms we also need to check the residue number return ( (self.label == other.label) and (self.atom.res_num == other.atom.res_num)) def __hash__(self): """Needed for creating sets of groups.""" return id(self) def __iadd__(self, other): if self.type != other.type: str_ = ( 'Cannot add groups of different types ' '({0:s} and {1:s})'.format(self.type, other.type)) raise Exception(str_) # add all values self.pka_value += other.pka_value self.num_volume += other.num_volume self.energy_volume += other.energy_volume self.num_local += other.num_local self.energy_local += other.energy_local self.buried += other.buried # and add all determinants # TODO - list ['sidechain', 'backbone', 'coulomb'] should be constant # This list appears all over the code and should be moved to a constant # higher in the package for type_ in ['sidechain', 'backbone', 'coulomb']: for determinant in other.determinants[type_]: self.add_determinant(determinant, type_) return self def add_determinant(self, new_determinant: Determinant, type_: str) -> None: """Add to current and creates non-present determinants. Args: new_determinant: new determinant to add type_: determinant type """ # first check if we already have a determinant with this label for own_determinant in self.determinants[type_]: if own_determinant.group == new_determinant.group: # if so, add the value own_determinant.value += new_determinant.value return # otherwise we just add the determinant to our list self.determinants[type_].append(Determinant(new_determinant.group, new_determinant.value)) def set_determinant(self, new_determinant: Determinant, type_: str) -> None: """Overwrite current and create non-present determinants. Args: new_determinant: new determinant to add type_: determinant type """ # first check if we already have a determinant with this label for own_determinant in self.determinants[type_]: if own_determinant.group == new_determinant.group: # if so, overwrite the value own_determinant.value = new_determinant.value return # otherwise we just add the determinant to our list self.determinants[type_].append(Determinant(new_determinant.group, new_determinant.value)) def remove_determinants(self, labels): """Remove all determinants with specified labels. Args: labels: list of labels to remove """ for type_ in ['sidechain', 'backbone', 'coulomb']: matches = list( filter(lambda d: d.label in labels, [d for d in self.determinants[type_]])) for match in matches: self.determinants[type_].remove(match) def __truediv__(self, value): value = float(value) # divide all values self.pka_value /= value self.num_volume /= value self.energy_volume /= value self.num_local /= value self.energy_local /= value self.buried /= value # and all determinants for type_ in ['sidechain', 'backbone', 'coulomb']: for determinant in self.determinants[type_]: determinant.value /= value return self def clone(self): """Create a copy of this group. Returns: Copy of this group. """ res = Group(self.atom) res.type = self.type res.residue_type = self.residue_type res.model_pka = self.model_pka res.coupled_titrating_group = self.coupled_titrating_group res.covalently_coupled_groups = self.covalently_coupled_groups res.non_covalently_coupled_groups = self.non_covalently_coupled_groups res.titratable = self.titratable res.exclude_cys_from_results = self.exclude_cys_from_results res.charge = self.charge return res def setup(self): """Set up a group.""" assert self.parameters is not None # set the charges if self.type in self.parameters.charge.keys(): self.charge = self.parameters.charge[self.type] if self.residue_type in self.parameters.ions.keys(): self.charge = self.parameters.ions[self.residue_type] # find the center and the interaction atoms self.setup_atoms() # set the model pka value self.titratable = False if self.residue_type in self.parameters.model_pkas.keys(): if not self.model_pka_set: self.model_pka = self.parameters.model_pkas[self.residue_type] # check if we should apply a custom model pka key = '{0:s}-{1:s}'.format( self.atom.res_name.strip(), self.atom.name.strip()) if key in self.parameters.custom_model_pkas.keys(): self.model_pka = self.parameters.custom_model_pkas[key] self.model_pka_set = True if self.model_pka_set and not self.atom.cysteine_bridge: self.titratable = True self.exclude_cys_from_results = False def setup_atoms(self): """Set up atoms in group. This method is overwritten for some types of groups """ # set the center at the position of the main atom self.set_center([self.atom]) # set the main atom as interaction atom self.set_interaction_atoms([self.atom], [self.atom]) def set_interaction_atoms(self, interaction_atoms_for_acids: List[Atom], interaction_atoms_for_bases: List[Atom]): """Set interacting atoms and group types. Args: interaction_atoms_for_acids: list of atoms for acid interactions interaction_atoms_for_base: list of atoms for base interactions """ for atom in interaction_atoms_for_acids + interaction_atoms_for_bases: atom.set_group_type(self.type) self.interaction_atoms_for_acids = interaction_atoms_for_acids self.interaction_atoms_for_bases = interaction_atoms_for_bases # check if all atoms have been identified ok = True for (expect, found) in [ (EXPECTED_ATOMS_ACID_INTERACTIONS, self.interaction_atoms_for_acids), (EXPECTED_ATOMS_BASE_INTERACTIONS, self.interaction_atoms_for_bases), ]: if self.type in expect.keys(): for elem in expect[self.type].keys(): if (len([a for a in found if a.element == elem]) != expect[self.type][elem]): ok = False if not ok: str_ = 'Missing atoms or failed protonation for ' str_ += '{0:s} ({1:s}) -- please check the structure'.format( self.label, self.type) _LOGGER.warning(str_) _LOGGER.warning('{0:s}'.format(str(self))) num_acid = sum( [EXPECTED_ATOMS_ACID_INTERACTIONS[self.type][e] for e in EXPECTED_ATOMS_ACID_INTERACTIONS[self.type].keys()]) num_base = sum( [EXPECTED_ATOMS_BASE_INTERACTIONS[self.type][e] for e in EXPECTED_ATOMS_BASE_INTERACTIONS[self.type].keys()]) _LOGGER.warning( 'Expected {0:d} interaction atoms for acids, found:'.format( num_acid)) for i in range(len(self.interaction_atoms_for_acids)): _LOGGER.warning( ' {0:s}'.format( str(self.interaction_atoms_for_acids[i]))) _LOGGER.warning( 'Expected {0:d} interaction atoms for bases, found:'.format( num_base)) for i in range(len(self.interaction_atoms_for_bases)): _LOGGER.warning( ' {0:s}'.format( str(self.interaction_atoms_for_bases[i]))) def get_interaction_atoms(self, interacting_group: "Group") -> List[Atom]: """Get atoms involved in interaction with other group. Args: interacting_group: other group Returns: list of atoms """ assert self.parameters is not None if interacting_group.residue_type in self.parameters.base_list: return self.interaction_atoms_for_bases else: # default is acid interaction atoms - cf. 3.0 return self.interaction_atoms_for_acids def set_center(self, atoms): """Set center of group based on atoms. Args: atoms: list of atoms """ if not atoms: raise ValueError("At least one atom must be specified") # reset center self.x = 0.0 self.y = 0.0 self.z = 0.0 # find the average position of atoms for atom in atoms: self.x += atom.x self.y += atom.y self.z += atom.z self.x /= float(len(atoms)) self.y /= float(len(atoms)) self.z /= float(len(atoms)) def get_determinant_string(self, remove_penalised_group=False): """Create a string to identify this determinant. Args: remove_penalised_group: Boolean flag to remove penalized groups Returns: string """ if self.coupled_titrating_group and remove_penalised_group: return '' number_of_sidechain = len(self.determinants['sidechain']) number_of_backbone = len(self.determinants['backbone']) number_of_coulomb = len(self.determinants['coulomb']) number_of_lines = max(1, number_of_sidechain, number_of_backbone, number_of_coulomb) str_ = "" for line_number in range(number_of_lines): str_ += "{0:s}".format(self.label) if line_number == 0: str_ += " {0:6.2f}".format(self.pka_value) if len(self.non_covalently_coupled_groups) > 0: str_ += '*' else: str_ += ' ' str_ += " {0:4d}{1:>2s} ".format(int(100.0*self.buried), "%") str_ += " {0:6.2f} {1:4d}".format( self.energy_volume, int(self.num_volume)) str_ += " {0:6.2f} {1:4d}".format( self.energy_local, int(self.num_local)) else: str_ += "{0:>40s}".format(" ") # add the determinants for type_ in ['sidechain', 'backbone', 'coulomb']: str_ += self.get_determinant_for_string(type_, line_number) # adding end-of-line str_ += "\n" str_ += "\n" return str_ def get_determinant_for_string(self, type_, number): """Return a string describing determinant. Args: type_: determinant type number: determinant index number Returns: string """ if number >= len(self.determinants[type_]): return " 0.00 XXX 0 X" else: determinant = self.determinants[type_][number] return "{0:8.2f} {1:s}".format( determinant.value, determinant.label) def calculate_total_pka(self): """Calculate total pKa based on determinants associated with this group.""" # if this is a cysteine involved in a di-sulphide bond if self.atom.cysteine_bridge: self.pka_value = 99.99 return self.pka_value = ( self.model_pka + self.energy_volume + self.energy_local) for determinant_type in ['sidechain', 'backbone', 'coulomb']: for determinant in self.determinants[determinant_type]: self.pka_value += determinant.value def calculate_intrinsic_pka(self): """Calculate the intrinsic pKa values from the desolvation determinants, back-bone hydrogen bonds, and side-chain hydrogen bonds to non-titratable residues. """ back_bone = 0.0 for determinant in self.determinants['backbone']: value = determinant.value back_bone += value side_chain = 0.0 for determinant in self.determinants['sidechain']: if determinant.label[0:3] not in [ 'ASP', 'GLU', 'LYS', 'ARG', 'HIS', 'CYS', 'TYR', 'C- ', 'N+ ']: value = determinant.value side_chain += value self.intrinsic_pka = ( self.model_pka + self.energy_volume + self.energy_local + back_bone + side_chain) def get_summary_string(self, remove_penalised_group: bool = False) -> str: """Create summary string for this group. Args: remove_penalised_group: Boolean to ignore penalized groups Returns: string """ if self.coupled_titrating_group and remove_penalised_group: return '' ligand_type = '' if self.atom.type == 'hetatm': ligand_type = self.type penalty = '' if self.coupled_titrating_group: penalty = ( ' NB: Discarded due to coupling with {0:s}'.format( self.coupled_titrating_group.label)) fmt = ( " {g.label:>9s} {g.pka_value:8.2f} {g.model_pka:10.2f} " "{type:>18s} {penalty:s}\n") return fmt.format(g=self, type=ligand_type, penalty=penalty) def __str__(self): str_ = 'Group ({0:s}) for {1:s}'.format(self.type, str(self.atom)) return str_ def calculate_folding_energy(self, parameters, ph=None, reference=None): """Return the electrostatic energy of this residue at specified pH. Args: parameters: parameters for energy calculation ph: pH value for calculation reference: reference state for calculation Returns: float describing energy """ if ph is None: ph = parameters.pH if reference is None: reference = parameters.reference # If not titratable, the contribution is zero if not self.titratable: return 0.00 # calculating the ddg(neutral --> low-pH) contribution ddg_neutral = 0.00 if reference == 'neutral' and self.charge > 0.00: pka_prime = self.pka_value for determinant in self.determinants['coulomb']: if determinant.value > 0.00: pka_prime -= determinant.value ddg_neutral = UNK_PKA_SCALING*(pka_prime - self.model_pka) # calculating the ddg(low-pH --> pH) contribution # folded dpka = ph - self.pka_value conc_ratio = 10**dpka q_pro = math.log10(1+conc_ratio) # unfolded dpka = ph - self.model_pka conc_ratio = 10**dpka q_mod = math.log10(1+conc_ratio) ddg_low = UNK_PKA_SCALING*(q_pro - q_mod) ddg = ddg_neutral + ddg_low return ddg def calculate_charge(self, _, ph: float = 7.0, state: str = 'folded') -> float: """Calculate the charge of the specified state at the specified pH. Args: _: parameters for calculation ph: pH value state: "folded" or "unfolded" Returns: float with charge """ if state == "unfolded": q_dpka = self.charge * (self.model_pka - ph) else: q_dpka = self.charge * (self.pka_value - ph) conc_ratio = 10**q_dpka charge = self.charge*(conc_ratio/(1.0+conc_ratio)) return charge def use_in_calculations(self) -> bool: """Indicate whether group should be included in results report. If --titrate_only option is specified, only residues that are titratable and are in that list are included; otherwise all titratable residues and CYS residues are included. """ return self.titratable or ( self.residue_type == 'CYS' and not self.exclude_cys_from_results) class COOGroup(Group): """Carboxyl group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'COO' def setup_atoms(self): """Set up group.""" # Identify the two caroxyl oxygen atoms the_oxygens = self.atom.get_bonded_elements('O') # set the center using the two oxygen carboxyl atoms (if present) if the_oxygens: self.set_center(the_oxygens) else: self.set_center([self.atom]) # TODO - perhaps it would be better to ignore this group completely # if the oxygen is missing from this residue? self.set_interaction_atoms(the_oxygens, the_oxygens) class HISGroup(Group): """Histidine group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'HIS' def setup_atoms(self): """Set up atoms in group.""" # Find the atoms in the histidine ring ring_atoms = propka.ligand.is_ring_member(self.atom) if len(ring_atoms) != 5: _LOGGER.warning( 'His group does not seem to contain a ring %s', self ) # protonate ring for ring_atom in ring_atoms: PROTONATOR.protonate_atom(ring_atom) # set the center using the ring atoms if ring_atoms: self.set_center(ring_atoms) else: # Missing side-chain atoms self.set_center([self.atom]) # TODO - perhaps it would be better to ignore this group # completely? # find the hydrogens on the ring-nitrogens hydrogens = [] nitrogens = [ra for ra in ring_atoms if ra.element == 'N'] for nitrogen in nitrogens: hydrogens.extend(nitrogen.get_bonded_elements('H')) self.set_interaction_atoms(hydrogens+nitrogens, nitrogens) class CYSGroup(Group): """Cysteine group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'CYS' class TYRGroup(Group): """Tyrosine group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'TYR' class LYSGroup(Group): """Lysine group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'LYS' class ARGGroup(Group): """Arginine group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'ARG' def setup_atoms(self): """Set up group.""" # set the center at the position of the main atom self.set_center([self.atom]) # find all the hydrogens on the nitrogen atoms nitrogens = self.atom.get_bonded_elements('N') for nitrogen in nitrogens: PROTONATOR.protonate_atom(nitrogen) hydrogens = [] for nitrogen in nitrogens: hydrogens.extend(nitrogen.get_bonded_elements('H')) self.set_interaction_atoms(nitrogens+hydrogens, nitrogens) class ROHGroup(Group): """Alcohol group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'ROH' class SERGroup(Group): """Serine group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'SER' class AMDGroup(Group): """Amide group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'AMD' def setup_atoms(self): """Setup group.""" # Identify the oxygen and nitrogen amide atoms the_oxygen = self.atom.get_bonded_elements('O') the_nitrogen = self.atom.get_bonded_elements('N') if not (the_oxygen and the_nitrogen): _LOGGER.warning(f"Missing N or O atom: {self}") self.set_center([self.atom]) return # add protons to the nitrogen PROTONATOR.protonate_atom(the_nitrogen[0]) the_hydrogens = the_nitrogen[0].get_bonded_elements('H') # set the center using the oxygen and nitrogen amide atoms self.set_center(the_oxygen+the_nitrogen) self.set_interaction_atoms(the_nitrogen + the_hydrogens, the_oxygen) class TRPGroup(Group): """Tryptophan group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'TRP' def setup_atoms(self): """Set up atoms in group.""" # set the center at the position of the main atom self.set_center([self.atom]) # find the hydrogen on the nitrogen atom PROTONATOR.protonate_atom(self.atom) the_hydrogen = self.atom.get_bonded_elements('H') self.set_interaction_atoms(the_hydrogen+[self.atom], [self.atom]) class NtermGroup(Group): """N-terminus group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'N+' class CtermGroup(Group): """C-terminus group.""" def __init__(self, atom): Group.__init__(self, atom) # this is to deal with the COO-C- parameter unification. self.type = 'COO' def setup_atoms(self): """Set up atoms in group.""" # Identify the carbon and other oxygen carboxyl atoms the_carbons = self.atom.get_bonded_elements('C') if not the_carbons: self.set_center([self.atom]) # TODO - perhaps it would be better to ignore this group completely # if the carbon is missing from this residue? else: the_other_oxygen = the_carbons[0].get_bonded_elements('O') the_other_oxygen.remove(self.atom) # set the center and interaction atoms the_oxygens = [self.atom] + the_other_oxygen self.set_center(the_oxygens) self.set_interaction_atoms(the_oxygens, the_oxygens) class BBNGroup(Group): """Backbone nitrogen group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'BBN' self.residue_type = 'BBN' def setup_atoms(self): """Set up atoms in group.""" # Identify the hydrogen PROTONATOR.protonate_atom(self.atom) the_hydrogen = self.atom.get_bonded_elements('H') # set the center using the nitrogen self.set_center([self.atom]) self.set_interaction_atoms( the_hydrogen+[self.atom], the_hydrogen+[self.atom]) class BBCGroup(Group): """Backbone carbon group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'BBC' self.residue_type = 'BBC' def setup_atoms(self): """Set up atoms in group.""" # Identify the oxygen the_oxygen = self.atom.get_bonded_elements('O') # set the center using the nitrogen self.set_center([self.atom]) self.set_interaction_atoms(the_oxygen, the_oxygen) class NARGroup(Group): """Unknown group. TODO - identify this group. """ def __init__(self, atom): Group.__init__(self, atom) self.type = 'NAR' self.residue_type = 'NAR' _LOGGER.info('Found NAR group: %s', atom) def setup_atoms(self): """Set up atoms in group.""" # Identify the hydrogen PROTONATOR.protonate_atom(self.atom) the_hydrogen = self.atom.get_bonded_elements('H') # set the center using the nitrogen self.set_center([self.atom]) self.set_interaction_atoms( the_hydrogen+[self.atom], the_hydrogen+[self.atom]) class NAMGroup(Group): """Unknown group. TODO - identify this group. """ def __init__(self, atom): Group.__init__(self, atom) self.type = 'NAM' self.residue_type = 'NAM' _LOGGER.info('Found NAM group: %s', atom) def setup_atoms(self): """Set up atoms in this group.""" # Identify the hydrogen PROTONATOR.protonate_atom(self.atom) the_hydrogen = self.atom.get_bonded_elements('H') # set the center using the nitrogen self.set_center([self.atom]) self.set_interaction_atoms( the_hydrogen+[self.atom], the_hydrogen+[self.atom]) class FGroup(Group): """Fluoride group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'F' self.residue_type = 'F' _LOGGER.info('Found F group: %s', atom) class ClGroup(Group): """Chloride group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'Cl' self.residue_type = 'Cl' _LOGGER.info('Found Cl group: %s', atom) class OHGroup(Group): """Hydroxide group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'OH' self.residue_type = 'OH' _LOGGER.info('Found OH group: %s', atom) def setup_atoms(self): """Set up atoms in this group.""" # Identify the hydrogen PROTONATOR.protonate_atom(self.atom) the_hydrogen = self.atom.get_bonded_elements('H') # set the center using the nitrogen self.set_center([self.atom]) self.set_interaction_atoms( the_hydrogen+[self.atom], the_hydrogen+[self.atom]) class OPGroup(Group): """Phosphate group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'OP' self.residue_type = 'OP' _LOGGER.info('Found OP group: %s', atom) def setup_atoms(self): """Set up atoms in this group.""" # Identify the hydrogen PROTONATOR.protonate_atom(self.atom) # set the center using the oxygen self.set_center([self.atom]) self.set_interaction_atoms([self.atom], [self.atom]) class O3Group(Group): """Unknown group. TODO - identify this group. """ def __init__(self, atom): Group.__init__(self, atom) self.type = 'O3' self.residue_type = 'O3' _LOGGER.info('Found O3 group: %s', atom) class O2Group(Group): """Unknown group. TODO - identify this group. """ def __init__(self, atom): Group.__init__(self, atom) self.type = 'O2' self.residue_type = 'O2' _LOGGER.info('Found O2 group: %s', atom) class SHGroup(Group): """Sulfhydryl group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'SH' self.residue_type = 'SH' _LOGGER.info('Found SH group: %s', atom) class CGGroup(Group): """Guadinium group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'CG' self.residue_type = 'CG' _LOGGER.info('Found CG group: %s', atom) def setup_atoms(self): """Set up atoms in this group.""" # Identify the nitrogens the_nitrogens = self.atom.get_bonded_elements('N') # set the center using the nitrogen self.set_center([self.atom]) the_hydrogens = [] for nitrogen in the_nitrogens: PROTONATOR.protonate_atom(nitrogen) the_hydrogens += nitrogen.get_bonded_elements('H') self.set_interaction_atoms( the_hydrogens+the_nitrogens, the_nitrogens) class C2NGroup(Group): """Amidinium group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'C2N' self.residue_type = 'C2N' _LOGGER.info('Found C2N group: %s', atom) def setup_atoms(self): """Set up atoms in this group.""" # Identify the nitrogens the_nitrogens = self.atom.get_bonded_elements('N') the_nitrogens = [ n for n in the_nitrogens if len(n.get_bonded_heavy_atoms()) == 1] # set the center using the nitrogen self.set_center([self.atom]) the_hydrogens = [] for nitrogen in the_nitrogens: PROTONATOR.protonate_atom(nitrogen) the_hydrogens += nitrogen.get_bonded_elements('H') self.set_interaction_atoms(the_hydrogens+the_nitrogens, the_nitrogens) class OCOGroup(Group): """Carboxyl group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'OCO' self.residue_type = 'OCO' _LOGGER.info('Found OCO group: %s', atom) def setup_atoms(self): """Set up atoms in group.""" # Identify the two carboxyl oxygen atoms the_oxygens = self.atom.get_bonded_elements('O') # set the center using the two oxygen carboxyl atoms self.set_center(the_oxygens) self.set_interaction_atoms(the_oxygens, the_oxygens) class N30Group(Group): """Unknown group. TODO - identify this group. """ def __init__(self, atom): Group.__init__(self, atom) self.type = 'N30' self.residue_type = 'N30' _LOGGER.info('Found N30 group: %s', atom) def setup_atoms(self): """Set up atoms in this group.""" # Identify the nitrogens PROTONATOR.protonate_atom(self.atom) the_hydrogens = self.atom.get_bonded_elements('H') # set the center using the nitrogen self.set_center([self.atom]) self.set_interaction_atoms(the_hydrogens+[self.atom], [self.atom]) class N31Group(Group): """Unknown group. TODO - identify this group. """ def __init__(self, atom): Group.__init__(self, atom) self.type = 'N31' self.residue_type = 'N31' _LOGGER.info('Found N31 group: %s', atom) def setup_atoms(self): """Set up atoms in this group.""" # Identify the nitrogens PROTONATOR.protonate_atom(self.atom) the_hydrogens = self.atom.get_bonded_elements('H') # set the center using the nitrogen self.set_center([self.atom]) self.set_interaction_atoms(the_hydrogens+[self.atom], [self.atom]) class N32Group(Group): """Unknown group. TODO - identify this group. """ def __init__(self, atom): Group.__init__(self, atom) self.type = 'N32' self.residue_type = 'N32' _LOGGER.info('Found N32 group: %s', atom) def setup_atoms(self): """Set up atoms in this group.""" # Identify the nitrogens PROTONATOR.protonate_atom(self.atom) the_hydrogens = self.atom.get_bonded_elements('H') # set the center using the nitrogen self.set_center([self.atom]) self.set_interaction_atoms(the_hydrogens+[self.atom], [self.atom]) class N33Group(Group): """Unknown group. TODO - identify this group. """ def __init__(self, atom): Group.__init__(self, atom) self.type = 'N33' self.residue_type = 'N33' _LOGGER.info('Found N33 group: %s', atom) def setup_atoms(self): """Set up atoms in this group.""" # Identify the nitrogens PROTONATOR.protonate_atom(self.atom) the_hydrogens = self.atom.get_bonded_elements('H') # set the center using the nitrogen self.set_center([self.atom]) self.set_interaction_atoms(the_hydrogens+[self.atom], [self.atom]) class NP1Group(Group): """Unknown group. TODO - identify this group. """ def __init__(self, atom): Group.__init__(self, atom) self.type = 'NP1' self.residue_type = 'NP1' _LOGGER.info('Found NP1 group: %s', atom) def setup_atoms(self): """Set up atoms in group.""" # Identify the nitrogens PROTONATOR.protonate_atom(self.atom) the_hydrogens = self.atom.get_bonded_elements('H') # set the center using the nitrogen self.set_center([self.atom]) self.set_interaction_atoms(the_hydrogens+[self.atom], [self.atom]) class N1Group(Group): """Unknown group. TODO - identify this group. """ def __init__(self, atom): Group.__init__(self, atom) self.type = 'N1' self.residue_type = 'N1' _LOGGER.info('Found N1 group: %s', atom) class IonGroup(Group): """Ion group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'ION' self.residue_type = atom.res_name.strip() _LOGGER.info('Found ion group: %s', atom) class NonTitratableLigandGroup(Group): """Non-titratable ligand group.""" def __init__(self, atom): Group.__init__(self, atom) self.type = 'LG' self.residue_type = 'LG' class TitratableLigandGroup(Group): """Titratable ligand group.""" def __init__(self, atom): Group.__init__(self, atom) # set the charge and determine type (acid or base) self.charge = atom.charge if self.charge < 0: self.type = 'ALG' self.residue_type = 'ALG' elif self.charge > 0: self.type = 'BLG' self.residue_type = 'BLG' else: raise Exception('Unable to determine type of ligand group - ' 'charge not set?') # check if marvin model pka has been calculated # this is not true if we are reading an input file if atom.marvin_pka: self.model_pka = atom.marvin_pka _LOGGER.info( 'Titratable ligand group %s %s %s', atom, self.model_pka, self.charge ) self.model_pka_set = True def is_group(parameters: Parameters, atom: Atom) -> Optional[Group]: """Identify whether the atom belongs to a group. Args: parameters: parameters for check atom: atom to check Returns: group for atom or None """ atom.groups_extracted = True # check if this atom belongs to a protein group protein_group = is_protein_group(parameters, atom) if protein_group: return protein_group # check if this atom belongs to a ion group ion_group = is_ion_group(parameters, atom) if ion_group: return ion_group # check if this atom belongs to a ligand group if parameters.ligand_typing == 'marvin': ligand_group = is_ligand_group_by_marvin_pkas(parameters, atom) elif parameters.ligand_typing == 'sybyl': ligand_group = None elif parameters.ligand_typing == 'groups': ligand_group = is_ligand_group_by_groups(parameters, atom) else: raise Exception( 'Unknown ligand typing method \'{0:s}\''.format( parameters.ligand_typing)) if ligand_group: return ligand_group return None def is_protein_group(parameters, atom: Atom) -> Optional[Group]: """Identify whether the atom belongs to a protein group. Args: parameters: parameters for check atom: atom to check Returns: group for atom or None """ if atom.type != 'atom': return None # Check for termial groups if atom.terminal == 'N+': return NtermGroup(atom) elif atom.terminal == 'C-': return CtermGroup(atom) # Backbone if atom.type == 'atom' and atom.name == 'N': # ignore proline backbone nitrogens if atom.res_name != 'PRO': return BBNGroup(atom) if atom.type == 'atom' and atom.name == 'C': # ignore C- carboxyl if atom.count_bonded_elements('O') == 1: return BBCGroup(atom) # Filters for side chains based on PDB protein atom names key = '{0:s}-{1:s}'.format(atom.res_name, atom.name) if key in parameters.protein_group_mapping.keys(): class_str = "{0:s}Group".format(parameters.protein_group_mapping[key]) group_class = globals()[class_str] return group_class(atom) return None def is_ligand_group_by_groups(_, atom: Atom) -> Optional[Group]: """Identify whether the atom belongs to a ligand group by checking groups. Args: _: parameters for check atom: atom to check Returns: group for atom or None """ # Ligand group filters if atom.type != 'hetatm': return None PROTONATOR.protonate_atom(atom) if atom.sybyl_type == 'N.ar': if len(atom.get_bonded_heavy_atoms()) == 2: return NARGroup(atom) if atom.sybyl_type == 'N.am': return NAMGroup(atom) if atom.sybyl_type in ['N.3', 'N.4']: heavy_bonded = atom.get_bonded_heavy_atoms() if len(heavy_bonded) == 0: return N30Group(atom) elif len(heavy_bonded) == 1: return N31Group(atom) elif len(heavy_bonded) == 2: return N32Group(atom) elif len(heavy_bonded) == 3: return N33Group(atom) if atom.sybyl_type == 'N.1': return N1Group(atom) if atom.sybyl_type == 'N.pl3': # make sure that this atom is not part of a guadinium or amidinium # group bonded_carbons = atom.get_bonded_elements('C') if len(bonded_carbons) == 1: bonded_nitrogens = bonded_carbons[0].get_bonded_elements('N') if len(bonded_nitrogens) == 1: return NP1Group(atom) if atom.sybyl_type == 'C.2': # Guadinium and amidinium groups bonded_nitrogens = atom.get_bonded_elements('N') npls = [ n for n in bonded_nitrogens if (n.sybyl_type == 'N.pl3' and len(n.get_bonded_heavy_atoms()) == 1)] if len(npls) == 2: n_with_max_two_heavy_atom_bonds = [ n for n in bonded_nitrogens if len(n.get_bonded_heavy_atoms()) < 3] if len(n_with_max_two_heavy_atom_bonds) == 2: return C2NGroup(atom) if len(bonded_nitrogens) == 3: return CGGroup(atom) # carboxyl group bonded_oxygens = atom.get_bonded_elements('O') bonded_oxygens = [b for b in bonded_oxygens if 'O.co2' in b.sybyl_type] if len(bonded_oxygens) == 2: return OCOGroup(atom) if atom.sybyl_type == 'F': return FGroup(atom) if atom.sybyl_type == 'Cl': return ClGroup(atom) if atom.sybyl_type == 'O.3': if len(atom.get_bonded_heavy_atoms()) == 1: # phosphate group if atom.count_bonded_elements('P') == 1: return OPGroup(atom) # hydroxyl group else: return OHGroup(atom) # other SP3 oxygen else: return O3Group(atom) if atom.sybyl_type == 'O.2': return O2Group(atom) if atom.sybyl_type == 'S.3': # sulphide group if len(atom.get_bonded_heavy_atoms()) == 1: return SHGroup(atom) return None def is_ligand_group_by_marvin_pkas(parameters: Parameters, atom: Atom) -> Optional[Group]: """Identify whether the atom belongs to a ligand group by calculating 'Marvin pKas'. Args: parameters: parameters for check atom: atom to check Returns: group for atom or None """ if atom.type != 'hetatm': return None # calculate Marvin ligand pkas for this conformation container # if not already done # TODO - double-check testing coverage of these functions. assert atom.molecular_container is not None assert atom.conformation_container is not None if not atom.conformation_container.marvin_pkas_calculated: lpka = LigandPkaValues(parameters) lpka.get_marvin_pkas_for_molecular_container( atom.molecular_container, min_ph=parameters.min_ligand_model_pka, max_ph=parameters.max_ligand_model_pka) if atom.marvin_pka: return TitratableLigandGroup(atom) # Special case of oxygen in carboxyl group not assigned pka value by marvin if atom.sybyl_type == 'O.co2': atom.charge = -1.0 other_oxygen = [ o for o in atom.get_bonded_elements('C')[0].get_bonded_elements('O') if not o == atom][0] atom.marvin_pka = other_oxygen.marvin_pka return TitratableLigandGroup(atom) raise NotImplementedError("hydrogen_bonds") if atom.element in parameters.hydrogen_bonds.elements: return NonTitratableLigandGroup(atom) return None def is_ion_group(parameters, atom: Atom) -> Optional[Group]: """Identify whether the atom belongs to an ion group. Args: parameters: parameters for check atom: atom to check Returns: group for atom or None """ if atom.res_name.strip() in parameters.ions.keys(): return IonGroup(atom) return None propka-3.5.1/propka/hybrid36.py000066400000000000000000000041741454467047000163350ustar00rootroot00000000000000""" Hybrid36 PDB-like file format ============================= `hybrid36`_ is an alternative PDB format that can encode larger atom numbers. This module provides the :func:`decode` functon to parse the atom numbers in hybrid36 "PDB" files. .. _hybrid36: http://cci.lbl.gov/hybrid_36/ """ import string _HYBRID36_UPPER_CHARS = set(string.ascii_uppercase) _HYBRID36_LOWER_CHARS = set(string.ascii_lowercase) _HYBRID36_DIGITS = set(string.digits) _HYBRID36_UPPER_SET = _HYBRID36_UPPER_CHARS | _HYBRID36_DIGITS _HYBRID36_LOWER_SET = _HYBRID36_LOWER_CHARS | _HYBRID36_DIGITS def decode(input_string): """Convert an input string of a number in hybrid-36 format to an integer. Args: input_string: input string Returns: integer """ value_error_message = "invalid literal for hybrid-36 conversion: '{0:s}'" original_input_string = input_string input_string = input_string.strip() # Manually handle negative sign. if input_string.startswith("-"): sign = -1 input_string = input_string[1:] else: sign = 1 if len(input_string) == 0: raise ValueError(value_error_message.format(input_string)) # See http://cci.lbl.gov/hybrid_36/ for documentation on the format. num_chars = len(input_string) first_char = input_string[0] if first_char in _HYBRID36_DIGITS: return sign * int(input_string) elif first_char in _HYBRID36_UPPER_CHARS: reference = - (10 * 36 ** (num_chars - 1) - 10 ** num_chars) _hybrid36_set = _HYBRID36_UPPER_SET elif first_char in _HYBRID36_LOWER_CHARS: reference = (16 * 36 ** (num_chars - 1) + 10 ** num_chars) _hybrid36_set = _HYBRID36_LOWER_SET else: raise ValueError(value_error_message.format(original_input_string)) # Check the validity of the input string: ASCII characters should be # either all uppercase or all lowercase. for char in input_string[1:]: if char not in _hybrid36_set: raise ValueError(value_error_message.format(original_input_string)) # Convert with the int function. return sign * (int(input_string, 36) + reference) propka-3.5.1/propka/hydrogens.py000066400000000000000000000300401454467047000166740ustar00rootroot00000000000000""" Hydrogens ========= Calculations related to hydrogen placement. """ import math import logging from typing import List, Optional, Tuple, TYPE_CHECKING from propka.protonate import Protonate from propka.bonds import BondMaker from propka.atom import Atom if TYPE_CHECKING: from propka.molecular_container import MolecularContainer _LOGGER = logging.getLogger(__name__) def setup_bonding_and_protonation(molecular_container: "MolecularContainer") -> None: """Set up bonding and protonation for a molecule. Args: parameters: not used molecular_container: molecule container. """ # make bonds my_bond_maker = setup_bonding(molecular_container) # set up ligand atom names set_ligand_atom_names(molecular_container) # apply information on pi electrons my_bond_maker.add_pi_electron_information(molecular_container) # Protonate atoms if molecular_container.options.protonate_all: protonator = Protonate(verbose=False) protonator.protonate(molecular_container) def setup_bonding(molecular_container: "MolecularContainer") -> BondMaker: """Set up bonding for a molecular container. Args: molecular_container: the molecular container in question Returns: BondMaker object """ my_bond_maker = BondMaker() my_bond_maker.find_bonds_for_molecules_using_boxes(molecular_container) return my_bond_maker def setup_bonding_and_protonation_30_style(molecular_container: "MolecularContainer") -> BondMaker: """Set up bonding for a molecular container. Args: molecular_container: the molecular container in question Returns: BondMaker object """ # Protonate atoms protonate_30_style(molecular_container) # make bonds bond_maker = BondMaker() bond_maker.find_bonds_for_molecules_using_boxes(molecular_container) return bond_maker def protonate_30_style(molecular_container: "MolecularContainer") -> None: """Protonate the molecule. Args: molecular_container: molecule """ for name in molecular_container.conformation_names: _LOGGER.info('Now protonating %s', name) # split atom into residues curres = -1000000 residue: List[Atom] = [] o_atom: Optional[Atom] = None c_atom: Optional[Atom] = None for atom in molecular_container.conformations[name].atoms: if atom.res_num != curres: curres = atom.res_num if len(residue) > 0: # backbone [o_atom, c_atom] = add_backbone_hydrogen( residue, o_atom, c_atom) # arginine if residue[0].res_name == 'ARG': add_arg_hydrogen(residue) # histidine if residue[0].res_name == 'HIS': add_his_hydrogen(residue) # tryptophan if residue[0].res_name == 'TRP': add_trp_hydrogen(residue) # amides if residue[0].res_name in ['GLN', 'ASN']: add_amd_hydrogen(residue) residue = [] if atom.type == 'atom': residue.append(atom) def set_ligand_atom_names(molecular_container: "MolecularContainer") -> None: """Set names for ligands in molecular container. Args: molecular_container: molecular container for ligand names """ for name in molecular_container.conformation_names: molecular_container.conformations[name].set_ligand_atom_names() def add_arg_hydrogen(residue: List[Atom]) -> List[Atom]: """Adds Arg hydrogen atoms to residues according to the 'old way'. Args: residue: arginine residue to protonate Returns: list of hydrogen atoms """ cd_atom: Optional[Atom] = None cz_atom: Optional[Atom] = None ne_atom: Optional[Atom] = None nh1_atom: Optional[Atom] = None nh2_atom: Optional[Atom] = None for atom in residue: if atom.name == "CD": cd_atom = atom elif atom.name == "CZ": cz_atom = atom elif atom.name == "NE": ne_atom = atom elif atom.name == "NH1": nh1_atom = atom elif atom.name == "NH2": nh2_atom = atom if (cd_atom is None or cz_atom is None or ne_atom is None or nh1_atom is None or nh2_atom is None): raise ValueError("Unable to find all atoms") h1_atom = protonate_sp2(cd_atom, ne_atom, cz_atom) h1_atom.name = "HE" h2_atom = protonate_direction(nh1_atom, ne_atom, cz_atom) h2_atom.name = "HN1" h3_atom = protonate_direction(nh1_atom, ne_atom, cd_atom) h3_atom.name = "HN2" h4_atom = protonate_direction(nh2_atom, ne_atom, cz_atom) h4_atom.name = "HN3" h5_atom = protonate_direction(nh2_atom, ne_atom, h1_atom) h5_atom.name = "HN4" return [h1_atom, h2_atom, h3_atom, h4_atom, h5_atom] def add_his_hydrogen(residue: List[Atom]) -> None: """Adds His hydrogen atoms to residues according to the 'old way'. Args: residue: histidine residue to protonate """ cg_atom: Optional[Atom] = None nd_atom: Optional[Atom] = None cd_atom: Optional[Atom] = None ce_atom: Optional[Atom] = None ne_atom: Optional[Atom] = None for atom in residue: if atom.name == "CG": cg_atom = atom elif atom.name == "ND1": nd_atom = atom elif atom.name == "CD2": cd_atom = atom elif atom.name == "CE1": ce_atom = atom elif atom.name == "NE2": ne_atom = atom if (cg_atom is None or nd_atom is None or cd_atom is None or ce_atom is None or ne_atom is None): raise ValueError("Unable to find all atoms") hd_atom = protonate_sp2(cg_atom, nd_atom, ce_atom) hd_atom.name = "HND" he_atom = protonate_sp2(cd_atom, ne_atom, ce_atom) he_atom.name = "HNE" def add_trp_hydrogen(residue: List[Atom]) -> None: """Adds Trp hydrogen atoms to residues according to the 'old way'. Args: residue: tryptophan residue to protonate """ cd_atom = None ne_atom = None ce_atom = None for atom in residue: if atom.name == "CD1": cd_atom = atom elif atom.name == "NE1": ne_atom = atom elif atom.name == "CE2": ce_atom = atom if (cd_atom is None) or (ne_atom is None) or (ce_atom is None): str_ = "Unable to find all atoms for {0:s} {1:s}".format( residue[0].res_name, residue[0].res_num) raise ValueError(str_) he_atom = protonate_sp2(cd_atom, ne_atom, ce_atom) he_atom.name = "HNE" def add_amd_hydrogen(residue: List[Atom]) -> None: """Adds Gln & Asn hydrogen atoms to residues according to the 'old way'. Args: residue: glutamine or asparagine residue to protonate """ c_atom = None o_atom = None n_atom = None for atom in residue: if ((atom.res_name == "GLN" and atom.name == "CD") or (atom.res_name == "ASN" and atom.name == "CG")): c_atom = atom elif ((atom.res_name == "GLN" and atom.name == "OE1") or (atom.res_name == "ASN" and atom.name == "OD1")): o_atom = atom elif ((atom.res_name == "GLN" and atom.name == "NE2") or (atom.res_name == "ASN" and atom.name == "ND2")): n_atom = atom if (c_atom is None) or (o_atom is None) or (n_atom is None): str_ = "Unable to find all atoms for {0:s} {1:s}".format( residue[0].res_name, residue[0].res_num) raise ValueError(str_) h1_atom = protonate_direction(n_atom, o_atom, c_atom) h1_atom.name = "HN1" h2_atom = protonate_average_direction(n_atom, c_atom, o_atom) h2_atom.name = "HN2" def add_backbone_hydrogen(residue: List[Atom], o_atom: Optional[Atom], c_atom: Optional[Atom]) -> Tuple[Optional[Atom], Optional[Atom]]: """Adds hydrogen backbone atoms to residues according to the old way. dR is wrong for the N-terminus (i.e. first residue) but it doesn't affect anything at the moment. Could be improved, but works for now. Args: residue: residue to protonate o_atom: backbone oxygen atom c_atom: backbone carbon atom Returns: [new backbone oxygen atom, new backbone carbon atom] """ new_c_atom = None new_o_atom = None n_atom = None for atom in residue: if atom.name == "N": n_atom = atom if atom.name == "C": new_c_atom = atom if atom.name == "O": new_o_atom = atom if c_atom is None or o_atom is None or n_atom is None: return (new_o_atom, new_c_atom) if n_atom.res_name == "PRO": # PRO doesn't have an H-atom; do nothing pass else: h_atom = protonate_direction(n_atom, o_atom, c_atom) h_atom.name = "H" return (new_o_atom, new_c_atom) def protonate_direction(x1_atom: Atom, x2_atom: Atom, x3_atom: Atom) -> Atom: """Protonates an atom, x1_atom, given a direction. New direction for x1_atom proton is (x2_atom -> x3_atom). Args: x1_atom: atom to be protonated x2_atom: atom for direction x3_atom: other atom for direction Returns: new hydrogen atom """ dx = (x3_atom.x - x2_atom.x) dy = (x3_atom.y - x2_atom.y) dz = (x3_atom.z - x2_atom.z) length = math.sqrt(dx*dx + dy*dy + dz*dz) x = x1_atom.x + dx/length y = x1_atom.y + dy/length z = x1_atom.z + dz/length h_atom = make_new_h(x1_atom, x, y, z) h_atom.name = "H" return h_atom def protonate_average_direction(x1_atom: Atom, x2_atom: Atom, x3_atom: Atom) -> Atom: """Protonates an atom, x1_atom, given a direction. New direction for x1_atom is (x1_atom/x2_atom -> x3_atom). Note, this one uses the average of x1_atom & x2_atom (N & O) unlike the previous N - C = O Args: x1_atom: atom to be protonated x2_atom: atom for direction x3_atom: other atom for direction Returns: new hydrogen atom """ dx = (x3_atom.x + x1_atom.x)*0.5 - x2_atom.x dy = (x3_atom.y + x1_atom.y)*0.5 - x2_atom.y dz = (x3_atom.z + x1_atom.z)*0.5 - x2_atom.z length = math.sqrt(dx*dx + dy*dy + dz*dz) x = x1_atom.x + dx/length y = x1_atom.y + dy/length z = x1_atom.z + dz/length h_atom = make_new_h(x1_atom, x, y, z) h_atom.name = "H" return h_atom def protonate_sp2(x1_atom: Atom, x2_atom: Atom, x3_atom: Atom) -> Atom: """Protonates a SP2 atom, given a list of atoms Args: x1_atom: atom to set direction x2_atom: atom to be protonated x3_atom: other atom to set direction Returns: new hydrogen atom """ dx = (x1_atom.x + x3_atom.x)*0.5 - x2_atom.x dy = (x1_atom.y + x3_atom.y)*0.5 - x2_atom.y dz = (x1_atom.z + x3_atom.z)*0.5 - x2_atom.z length = math.sqrt(dx*dx + dy*dy + dz*dz) x = x2_atom.x - dx/length y = x2_atom.y - dy/length z = x2_atom.z - dz/length h_atom = make_new_h(x2_atom, x, y, z) h_atom.name = "H" return h_atom def make_new_h(atom: Atom, x: float, y: float, z: float) -> Atom: """Add a new hydrogen to an atom at the specified position. Args: atom: atom to protonate x: x position of hydrogen y: y position of hydrogen z: z position of hydrogen Returns: new hydrogen atom """ new_h = Atom() new_h.set_property( numb=None, name='H{0:s}'.format(atom.name[1:]), res_name=atom.res_name, chain_id=atom.chain_id, res_num=atom.res_num, x=x, y=y, z=z, occ=None, beta=None) new_h.element = 'H' new_h.bonded_atoms = [atom] new_h.charge = 0 new_h.steric_number = 0 new_h.number_of_lone_pairs = 0 new_h.number_of_protons_to_add = 0 new_h.num_pi_elec_2_3_bonds = 0 atom.bonded_atoms.append(new_h) assert atom.conformation_container is not None atom.conformation_container.add_atom(new_h) return new_h propka-3.5.1/propka/input.py000066400000000000000000000233561454467047000160450ustar00rootroot00000000000000""" Input handling ============== Input routines. .. versionchanged:: 3.4.0 Methods to read PROPKA input files (:func:`read_propka` and :func:`get_atom_lines_from_input`) have been removed. """ from typing import IO, ContextManager, Dict, Iterable, Iterator, Optional, Tuple import contextlib import io import zipfile from pathlib import Path from propka.lib import protein_precheck from propka.atom import Atom from propka.conformation_container import ConformationContainer from propka.molecular_container import MolecularContainer from propka.output import _PathArg, _PathLikeTypes, _TextIOSource from propka.parameters import Parameters def open_file_for_reading(input_file: _TextIOSource) -> ContextManager[IO[str]]: """Open file or file-like stream for reading. Args: input_file: path to file or file-like object. If file-like object, then will attempt seek(0). """ if not isinstance(input_file, _PathLikeTypes): input_file.seek(0) return contextlib.nullcontext(input_file) input_file = Path(input_file) if not input_file.is_file(): for p in input_file.parents: if not zipfile.is_zipfile(p): print(f"Parent {p} is not ZIP file.") continue zf = zipfile.ZipFile(p) path_string = Path.as_posix(input_file.relative_to(p)) stream = zf.open(path_string) return io.TextIOWrapper(stream) return contextlib.closing(open(input_file, 'rt')) def read_molecule_file( filename: _PathArg, mol_container: MolecularContainer, stream: Optional[IO[str]] = None, ) -> MolecularContainer: """Read input file or stream (PDB or PROPKA) for a molecular container Args: filename(str): name of input file. If not using a filestream via the ``stream`` argument, should be a path to the file to be read. mol_container: :class:`~propka.molecular_container.MolecularContainer` object. stream: optional filestream handle. If ``None``, then open ``filename`` as a local file for reading. Returns: updated :class:`~propka.molecular_container.MolecularContainer` object. Raises: ValuError: if invalid input given Examples: There are two main cases for using ``read_molecule_file``. The first (and most common) is to pass the input file (``filename``) as a string which gives the path of the molecule file to be read (here we also pass a :class:`~propka.molecular_container.MolecularContainer` object named ``mol_container``). >>> read_molecule_file('test.pdb', mol_container) The other use case is when passing a file-like object, e.g. a :class:`io.StringIO` class, instance. This is done by passing the object via the ``stream`` argument. Since file-like objects do not usually have an associated file name, an appropirate file name should be passed to the ``filename`` argument. In this case, ``filename`` is not opened for reading, but instead is used to help recognise the file type (based on the extension being `.pdb`) and also uses that given ``filename`` to assign a name to the input :class:`~propka.molecular_container.MolecularContainer` object. >>> read_molecule_file('test.pdb', mol_container, stream=string_io_object) .. versionchanged:: 3.4.0 PROPKA input files (extension: `.propka_input`) are no longer read. """ input_path = Path(filename) mol_container.name = input_path.stem input_file_extension = input_path.suffix input_file = filename if stream is None else stream if input_file_extension.lower() == '.pdb': # input is a pdb file. read in atoms and top up containers to make # sure that all atoms are present in all conformations conformations, conformation_names = read_pdb( input_file, mol_container.version.parameters, mol_container) if len(conformations) == 0: str_ = ('Error: The pdb file does not seem to contain any ' 'molecular conformations') raise ValueError(str_) mol_container.conformations = conformations mol_container.conformation_names = conformation_names mol_container.top_up_conformations() # make a structure precheck protein_precheck( mol_container.conformations, mol_container.conformation_names) # set up atom bonding and protonation mol_container.version.setup_bonding_and_protonation(mol_container) # Extract groups mol_container.extract_groups() # sort atoms for name in mol_container.conformation_names: mol_container.conformations[name].sort_atoms() # find coupled groups mol_container.find_covalently_coupled_groups() else: str_ = "Unknown input file type {0!s} for file {1!s}".format( input_file_extension, input_path) raise ValueError(str_) return mol_container def read_parameter_file(input_file: _PathArg, parameters: Parameters) -> Parameters: """Read a parameter file. Args: input_file: input file to read parameters: Parameters object Returns: updated Parameters object """ # try to locate the parameter file try: ifile = Path(__file__).parent / input_file input_ = open_file_for_reading(ifile) except (IOError, FileNotFoundError, ValueError, KeyError): input_ = open_file_for_reading(input_file) with input_ as handle: for line in handle: parameters.parse_line(line) return parameters def conformation_sorter(conf: str) -> int: """TODO - figure out what this function does.""" model = int(conf[:-1]) altloc = conf[-1:] return model*100+ord(altloc) def get_atom_lines_from_pdb( pdb_file: _TextIOSource, ignore_residues: Iterable[str] = (), keep_protons: bool = False, tags: Iterable[str] = ('ATOM ', 'HETATM'), chains: Optional[Iterable[str]] = None, ) -> Iterator[Tuple[str, Atom]]: """Get atom lines from PDB file. Args: pdb_file: PDB file to parse ignore_residues: list of residues to ignore keep_protons: bool to keep/ignore protons tags: tags of lines that include atoms chains: list of chains """ with open_file_for_reading(pdb_file) as handle: lines = handle.readlines() nterm_residue = 'next_residue' old_residue = None terminal = None model = 1 for line in lines: tag = line[0:6] # set the model number if tag == 'MODEL ': model = int(line[6:]) nterm_residue = 'next_residue' if tag == 'TER ': nterm_residue = 'next_residue' if tag in tags: alt_conf_tag = line[16] residue_name = line[12: 16] residue_number = line[22: 26] # check if we want this residue if line[17: 20] in ignore_residues: continue if chains and line[21] not in chains: continue # set the Nterm residue number - nessecary because we may need to # identify more than one N+ group for structures with alt_conf tags if nterm_residue == 'next_residue' and tag == 'ATOM ': # make sure that we reached a new residue - nessecary if OXT is # not the last atom inthe previous residue if old_residue != residue_number: nterm_residue = residue_number old_residue = None # Identify the configuration # convert digits to letters if alt_conf_tag in '123456789': alt_conf_tag = chr(ord(alt_conf_tag)+16) if alt_conf_tag == ' ': alt_conf_tag = 'A' conformation = '{0:d}{1:s}'.format(model, alt_conf_tag) # set the terminal if tag == 'ATOM ': if (residue_name.strip() == 'N' and nterm_residue == residue_number): terminal = 'N+' if residue_name.strip() in ['OXT', 'O\'\'']: terminal = 'C-' nterm_residue = 'next_residue' old_residue = residue_number # and yield the atom atom = Atom(line=line) atom.terminal = terminal #ignore hydrogen if not (atom.element == 'H' and not keep_protons): yield (conformation, atom) terminal = None def read_pdb(pdb_file: _TextIOSource, parameters: Parameters, molecule: MolecularContainer): """Parse a PDB file. Args: pdb_file: file to read parameters: parameters to guide parsing molecule: molecular container Returns: list with elements: 1. list of conformations 2. list of names """ conformations: Dict[str, ConformationContainer] = {} # read in all atoms in the file lines = get_atom_lines_from_pdb( pdb_file, ignore_residues=parameters.ignore_residues, keep_protons=molecule.options.keep_protons, chains=molecule.options.chains) for (name, atom) in lines: if name not in conformations.keys(): conformations[name] = ConformationContainer( name=name, parameters=parameters, molecular_container=molecule) conformations[name].add_atom(atom) # make a sorted list of conformation names names = sorted(conformations.keys(), key=conformation_sorter) return conformations, names propka-3.5.1/propka/iterative.py000066400000000000000000000342641454467047000167020ustar00rootroot00000000000000""" Working with Determinants ========================= Iterative functions for pKa calculations. These appear to mostly involve :class:`propka.determinant.Determinant` instances. """ import logging from typing import Dict, Iterable, List, Optional, Sequence, Tuple from propka.determinant import Determinant from propka.group import Group from propka.version import Version _LOGGER = logging.getLogger(__name__) # TODO - these are undocumented constants UNK_MIN_VALUE = 0.005 Interaction = list def add_to_determinant_list(group1: Group, group2: Group, distance: float, iterative_interactions: List[Interaction], version: Version): """Add iterative determinantes to the list. [[R1, R2], [side-chain, coulomb], [A1, A2]], ... NOTE - sign is determined when the interaction is added to the iterative object! NOTE - distance < coulomb_cutoff here Args: group1: first group in pair group2: second group in pair distance: distance between groups iterative_interactions: interaction list to modify version: version object """ hbond_value = version.hydrogen_bond_interaction(group1, group2) coulomb_value = version.electrostatic_interaction(group1, group2, distance) # adding the interaction to 'iterative_interactions' if hbond_value or coulomb_value: pair = [group1, group2] values = [hbond_value, coulomb_value] while None in values: values[values.index(None)] = 0.0 annihilation = [0., 0.] interaction = [pair, values, annihilation] iterative_interactions.append(interaction) def add_iterative_acid_pair(object1: "Iterative", object2: "Iterative", interaction: Interaction): """Add the Coulomb 'iterative' interaction (an acid pair). The higher pKa is raised with QQ+HB The lower pKa is lowered with HB Args: object1: first object in pair object2: second object in pair interaction: list with [values, annihilation] """ values = interaction[1] annihilation = interaction[2] hbond_value = values[0] coulomb_value = values[1] diff = coulomb_value + 2*hbond_value comp1 = object1.pka_old + annihilation[0] + diff comp2 = object2.pka_old + annihilation[1] + diff annihilation[0] = 0.0 annihilation[1] = 0.0 if comp1 > comp2: # side-chain determinant = [object2, hbond_value] object1.determinants['sidechain'].append(determinant) determinant = [object1, -hbond_value] object2.determinants['sidechain'].append(determinant) # Coulomb determinant = [object2, coulomb_value] object1.determinants['coulomb'].append(determinant) annihilation[0] = -diff else: # side-chain determinant = [object1, hbond_value] object2.determinants['sidechain'].append(determinant) determinant = [object2, -hbond_value] object1.determinants['sidechain'].append(determinant) # Coulomb determinant = [object1, coulomb_value] object2.determinants['coulomb'].append(determinant) annihilation[1] = -diff def add_iterative_base_pair(object1: "Iterative", object2: "Iterative", interaction: Interaction): """Add the Coulomb 'iterative' interaction (a base pair). The lower pKa is lowered Args: object1: first object in pair object2: second object in pair interaction: list with [values, annihilation] """ values = interaction[1] annihilation = interaction[2] hbond_value = values[0] coulomb_value = values[1] diff = coulomb_value + 2*hbond_value diff = -diff comp1 = object1.pka_old + annihilation[0] + diff comp2 = object2.pka_old + annihilation[1] + diff annihilation[0] = 0.0 annihilation[1] = 0.0 if comp1 < comp2: # side-chain determinant = [object2, -hbond_value] object1.determinants['sidechain'].append(determinant) determinant = [object1, hbond_value] object2.determinants['sidechain'].append(determinant) # Coulomb determinant = [object2, -coulomb_value] object1.determinants['coulomb'].append(determinant) annihilation[0] = -diff else: # side-chain determinant = [object1, -hbond_value] object2.determinants['sidechain'].append(determinant) determinant = [object2, hbond_value] object1.determinants['sidechain'].append(determinant) # Coulomb determinant = [object1, -coulomb_value] object2.determinants['coulomb'].append(determinant) annihilation[1] = -diff def add_iterative_ion_pair(object1: "Iterative", object2: "Iterative", interaction: Interaction, version: Version): """Add the Coulomb 'iterative' interaction (an acid-base pair) the pKa of the acid is lowered & the pKa of the base is raised Args: object1: first object in pair object2: second object in pair interaction: list with [values, annihilation] version: version object """ values = interaction[1] annihilation = interaction[2] hbond_value = values[0] coulomb_value = values[1] q1 = object1.q q2 = object2.q comp1 = object1.pka_old + annihilation[0] + q1*coulomb_value comp2 = object2.pka_old + annihilation[1] + q2*coulomb_value if (object1.res_name not in version.parameters.exclude_sidechain_interactions): comp1 += q1*hbond_value if (object2.res_name not in version.parameters.exclude_sidechain_interactions): comp2 += q2*hbond_value if q1 == -1.0 and comp1 < comp2: # pKa(acid) < pKa(base) add_term = True elif q1 == 1.0 and comp1 > comp2: # pKa(base) > pKa(acid) add_term = True else: add_term = False annihilation[0] = 0.00 annihilation[1] = 0.00 if add_term: # Coulomb if coulomb_value > UNK_MIN_VALUE: # residue1 interaction = [object2, q1*coulomb_value] annihilation[0] += -q1*coulomb_value object1.determinants['coulomb'].append(interaction) # residue2 interaction = [object1, q2*coulomb_value] annihilation[1] += -q2*coulomb_value object2.determinants['coulomb'].append(interaction) # Side-chain if hbond_value > UNK_MIN_VALUE: # residue1 if (object1.res_name not in version.parameters.exclude_sidechain_interactions): interaction = [object2, q1*hbond_value] annihilation[0] += -q1*hbond_value object1.determinants['sidechain'].append(interaction) # residue2 if (object2.res_name not in version.parameters.exclude_sidechain_interactions): interaction = [object1, q2*hbond_value] annihilation[1] += -q2*hbond_value object2.determinants['sidechain'].append(interaction) def add_determinants(iterative_interactions: List[Interaction], version: Version, _=None): """Add determinants iteratively. The iterative pKa scheme. Later it is all added in 'calculateTotalPKA' Args: iterative_interactions: list of iterative interactions version: version object _: options object """ # --- setup --- iteratives: List[Iterative] = [] done_group = [] # create iterative objects with references to their real group counterparts for interaction in iterative_interactions: pair = interaction[0] for group in pair: if group in done_group: # do nothing - already have an iterative object for this group pass else: new_iterative = Iterative(group) iteratives.append(new_iterative) done_group.append(group) # Initialize iterative scheme _LOGGER.debug( "\n --- pKa iterations ({0:d} groups, {1:d} interactions) " "---".format( len(iteratives), len(iterative_interactions) ) ) converged = False iteration = 0 # set non-iterative pka values as first step for iter_ in iteratives: iter_.pka_iter.append(iter_.pka_noniterative) # --- starting pKa iterations --- while not converged: # initialize pka_new iteration += 1 for itres in iteratives: itres.determinants = {'sidechain': [], 'backbone': [], 'coulomb': []} itres.pka_new = itres.pka_noniterative # Adding interactions to temporary determinant container for interaction in iterative_interactions: pair = interaction[0] object1, object2 = find_iterative(pair, iteratives) q1 = object1.q q2 = object2.q if q1 < 0.0 and q2 < 0.0: # both are acids add_iterative_acid_pair(object1, object2, interaction) elif q1 > 0.0 and q2 > 0.0: # both are bases add_iterative_base_pair(object1, object2, interaction) else: # one of each add_iterative_ion_pair(object1, object2, interaction, version) # Calculating pka_new values for itres in iteratives: for type_ in ['sidechain', 'backbone', 'coulomb']: for determinant in itres.determinants[type_]: itres.pka_new += determinant[1] # Check convergence converged = True for itres in iteratives: if itres.pka_new == itres.pka_old: itres.converged = True else: itres.converged = False converged = False # reset pka_old & storing pka_new in pka_iter for itres in iteratives: assert itres.pka_new is not None itres.pka_old = itres.pka_new itres.pka_iter.append(itres.pka_new) if iteration == 10: _LOGGER.info( "did not converge in {0:d} iterations".format(iteration) ) break # printing pKa iterations # formerly was conditioned on if options.verbosity >= 2 - now unnecessary str_ = ' ' for index in range(iteration+1): str_ += "{0:>8d}".format(index) _LOGGER.debug(str_) for itres in iteratives: str_ = "{0:s} ".format(itres.label) for pka in itres.pka_iter: str_ += "{0:>8.2f}".format(pka) if not itres.converged: str_ += " *" _LOGGER.debug(str_) # creating real determinants and adding them to group object for itres in iteratives: for type_ in ['sidechain', 'backbone', 'coulomb']: for interaction in itres.determinants[type_]: value: float = interaction[1] if value > UNK_MIN_VALUE or value < -UNK_MIN_VALUE: group = interaction[0] new_det = Determinant(group, value) itres.group.determinants[type_].append(new_det) def find_iterative( pair: Sequence[Group], iteratives: Iterable["Iterative"], ) -> Tuple["Iterative", "Iterative"]: """Find the 'iteratives' that correspond to the groups in 'pair'. Args: pair: groups to match iteratives: list of iteratives to search Returns: 1. first matched iterative 2. second matched iterative """ iterative0: Optional[Iterative] = None iterative1: Optional[Iterative] = None for iterative in iteratives: if iterative.group == pair[0]: iterative0 = iterative elif iterative.group == pair[1]: iterative1 = iterative if iterative0 is None or iterative1 is None: raise LookupError("iteratives not found") return iterative0, iterative1 class Iterative: """Iterative class - pKa values and references of iterative groups. NOTE - this class has a fake determinant list, true determinants are made after the iterations are finished. """ def __init__(self, group: Group): """Initialize object with group. Args: group: group to use for initialization. """ self.label = group.label self.atom = group.atom self.res_name = group.residue_type self.q = group.charge self.pka_old: Optional[float] = None self.pka_new: Optional[float] = None self.pka_iter: List[float] = [] self.pka_noniterative = 0.00 self.determinants: Dict[str, list] = { 'sidechain': [], 'backbone': [], 'coulomb': [] } self.group = group self.converged = True # Calculate the Non-Iterative part of pKa from the group object # Side chain side_chain = 0.00 for determinant in group.determinants['sidechain']: value = determinant.value side_chain += value # Back bone back_bone = 0.00 for determinant in group.determinants['backbone']: value = determinant.value back_bone += value # Coulomb coulomb = 0.00 for determinant in group.determinants['coulomb']: value = determinant.value coulomb += value self.pka_noniterative = group.model_pka self.pka_noniterative += group.energy_volume self.pka_noniterative += group.energy_local self.pka_noniterative += side_chain self.pka_noniterative += back_bone self.pka_noniterative += coulomb self.pka_old = self.pka_noniterative def __eq__(self, other) -> bool: """Needed to use objects in sets.""" assert isinstance(other, (Iterative, Group)), type(other) if self.atom.type == 'atom': # In case of protein atoms we trust the labels return self.label == other.label else: # For heterogene atoms we also need to check the residue number return ( self.label == other.label and self.atom.res_num == other.atom.res_num) def __hash__(self): """Needed to use objects in sets.""" return id(self) propka-3.5.1/propka/lib.py000066400000000000000000000321571454467047000154530ustar00rootroot00000000000000""" Set-up of a PROPKA calculation ============================== Implements many of the main functions used to call PROPKA. """ import logging import argparse from pathlib import Path from typing import Iterable, Iterator, List, TYPE_CHECKING, NoReturn, Optional, Tuple, TypeVar if TYPE_CHECKING: from propka.atom import Atom T = TypeVar("T") Number = TypeVar("Number", int, float) _T_RESIDUE_TUPLE = Tuple[str, int, str] _LOGGER = logging.getLogger(__name__) EXPECTED_ATOM_NUMBERS = {'ALA': 5, 'ARG': 11, 'ASN': 8, 'ASP': 8, 'CYS': 6, 'GLY': 4, 'GLN': 9, 'GLU': 9, 'HIS': 10, 'ILE': 8, 'LEU': 8, 'LYS': 9, 'MET': 8, 'PHE': 11, 'PRO': 7, 'SER': 6, 'THR': 7, 'TRP': 14, 'TYR': 12, 'VAL': 7} class Options: # Note: All the "NoReturn" members appear to be unused alignment: NoReturn # Optional[List[str]] chains: Optional[List[str]] display_coupled_residues: bool = False filenames: List[str] # List[Path]? grid: Tuple[float, float, float] = (0.0, 14.0, 0.1) input_pdb: str # Path? keep_protons: bool = False log_level: str = 'INFO' mutations: NoReturn # Optional[List[str]] mutator: NoReturn # Optional[str] # alignment/scwrl/jackal mutator_options: NoReturn # Optional[List[str]] pH: NoReturn # float = 7.0 parameters: Path protonate_all: bool = False reference: NoReturn # str = 'neutral' reuse_ligand_mol2_file: bool = False # only used by unused function thermophiles: NoReturn # Optional[List[str]] titrate_only: Optional[List[_T_RESIDUE_TUPLE]] window: Tuple[float, float, float] = (0.0, 14.0, 1.0) def protein_precheck(conformations, names): """Check protein for correct number of atoms, etc. Args: names: conformation names to check """ for name in names: atoms = conformations[name].atoms # Group the atoms by their residue: atoms_by_residue = {} for atom in atoms: if atom.element != 'H': res_id = resid_from_atom(atom) try: atoms_by_residue[res_id].append(atom) except KeyError: atoms_by_residue[res_id] = [atom] for res_id, res_atoms in atoms_by_residue.items(): res_name = res_atoms[0].res_name residue_label = '{0:>3s}{1:>5s}'.format(res_name, res_id) # ignore ligand residues if res_name not in EXPECTED_ATOM_NUMBERS: continue # check for c-terminal if 'C-' in [a.terminal for a in res_atoms]: if len(res_atoms) != EXPECTED_ATOM_NUMBERS[res_name]+1: str_ = ("Unexpected number ({num:d}) of atoms in residue " "{res:s} in conformation {conf:s}".format( num=len(res_atoms), res=residue_label, conf=name)) _LOGGER.warning(str_) continue # check number of atoms in residue if len(res_atoms) != EXPECTED_ATOM_NUMBERS[res_name]: str_ = ("Unexpected number ({num:d}) of atoms in residue " "{res:s} in conformation {conf:s}".format( num=len(res_atoms), res=residue_label, conf=name)) _LOGGER.warning(str_) def resid_from_atom(atom): """Return string with atom residue information. Args: atom: atom to generate string for Returns string """ return '{0:>4d} {1:s} {2:s}'.format( atom.res_num, atom.chain_id, atom.icode) def split_atoms_into_molecules(atoms: List["Atom"]): """Maps atoms into molecules. Args: atoms: list of atoms Returns: list of molecules """ molecules: List[List["Atom"]] = [] while len(atoms) > 0: initial_atom = atoms.pop() molecules.append(make_molecule(initial_atom, atoms)) return molecules def make_molecule(atom: "Atom", atoms: List["Atom"]): """Make a molecule from atoms. Args: atom: one of the atoms atoms: a list of the remaining atoms Return: list of atoms """ bonded_atoms = [a for a in atoms if atom in a.bonded_atoms] res_atoms = [atom] for bond_atom in bonded_atoms: if bond_atom in atoms: atoms.remove(bond_atom) res_atoms.extend(make_molecule(bond_atom, atoms)) return res_atoms def make_grid(min_: Number, max_: Number, step: Number) -> Iterator[Number]: """Make a grid across the specified tange. Like range() for integers or numpy.arange() for floats, except that `max_` is not excluded from the range. Args: min_: minimum value of grid max_: maximum value of grid step: grid step size """ x = min_ while x <= max_: yield x x += step def generate_combinations(interactions: Iterable[T]) -> List[List[T]]: """Generate combinations of interactions. Args: interactions: list of interactions Returns: list of combinations """ res: List[List[T]] = [[]] for interaction in interactions: res = make_combination(res, interaction) res.remove([]) return res def make_combination(combis: List[List[T]], interaction: T) -> List[List[T]]: """Make a specific set of combinations. Args: combis: list of combinations interaction: interaction to add to combinations Returns: list of combinations """ res = [] for combi in combis: res.append(combi+[interaction]) res.append(combi) return res def parse_res_string(res_str: str) -> _T_RESIDUE_TUPLE: """Parse a residue string. Args: res_string: residue string in format "chain:resnum[inscode]" Returns: a tuple of (chain, resnum, inscode). Raises: ValueError if the input string is invalid. """ try: chain, resnum_str = res_str.split(":") except ValueError: raise ValueError("Invalid residue string (must contain 2 " "colon-separated values)") try: resnum = int(resnum_str) except ValueError: try: resnum = int(resnum_str[:-1]) except ValueError: raise ValueError("Invalid residue number (not an int)") else: inscode = resnum_str[-1] else: inscode = " " return chain, resnum, inscode def parse_res_list(titrate_only: str): res_list: List[_T_RESIDUE_TUPLE] = [] for res_str in titrate_only.split(','): try: res_list.append(parse_res_string(res_str)) except ValueError as ex: raise argparse.ArgumentTypeError(f'{ex}: "{res_str:s}"') return res_list def build_parser(parser=None): """Build an argument parser for PROPKA. Args: parser: existing parser. If this is not None, then the PROPKA parser will be created as a subparser to this existing parser. Otherwise, a new parser will be created. Returns: ArgumentParser object. .. versionchanged:: 3.4.0 Argument `--generate-propka-input` has been removed as writing PROPKA input files is no longer supported. """ import propka if parser is not None: group = parser.add_argument_group(title="PROPKA invocation options") else: parser = argparse.ArgumentParser( description=("PROPKA predicts the pKa values of ionizable " "groups in proteins and protein-ligand " "complexes based in the 3D structure"), formatter_class=argparse.ArgumentDefaultsHelpFormatter) # This is duck-typing at its finest group = parser group.add_argument("input_pdb", help="read data from ") group.add_argument( "-f", "--file", action="append", dest="filenames", default=[], help=( "read data from , i.e. is added to arguments" ) ) group.add_argument( "-r", "--reference", dest="reference", default="neutral", help=("setting which reference to use for stability calculations " "[neutral/low-pH]")) group.add_argument( "-c", "--chain", action="append", dest="chains", help=('creating the protein with only a specified chain. Specify ' '" " for chains without ID [all]')) group.add_argument( "-i", "--titrate_only", dest="titrate_only", type=parse_res_list, help=('Treat only the specified residues as titratable. Value should ' 'be a comma-separated list of "chain:resnum" values; for ' 'example: -i "A:10,A:11"')) group.add_argument( "-t", "--thermophile", action="append", dest="thermophiles", help=("defining a thermophile filename; usually used in " "'alignment-mutations'")) group.add_argument( "-a", "--alignment", action="append", dest="alignment", help=("alignment file connecting and " "[.pir]")) group.add_argument( "-m", "--mutation", action="append", dest="mutations", help=("specifying mutation labels which is used to modify " " according to, e.g. N25R/N181D")) group.add_argument( "--version", action="version", version=f"%(prog)s {propka.__version__}") group.add_argument( "-p", "--parameters", dest="parameters", type=Path, default=Path(__file__).parent / "propka.cfg", help="set the parameter file") try: group.add_argument( "--log-level", choices=["DEBUG", "INFO", "WARNING", "ERROR", "CRITICAL"], help="logging level verbosity", default="INFO") except argparse.ArgumentError: # It is possible that --log-level has already been set by APBS pass group.add_argument( "-o", "--pH", dest="pH", type=float, default=7.0, help="setting pH-value used in e.g. stability calculations [7.0]") group.add_argument( "-w", "--window", dest="window", nargs=3, type=float, default=(0.0, 14.0, 1.0), help=("setting the pH-window to show e.g. stability profiles " "[0.0, 14.0, 1.0]")) group.add_argument( "-g", "--grid", dest="grid", nargs=3, type=float, default=(0.0, 14.0, 0.1), help=("setting the pH-grid to calculate e.g. stability " "related properties [0.0, 14.0, 0.1]")) group.add_argument( "--mutator", dest="mutator", help=( "setting approach for mutating " "[alignment/scwrl/jackal]" ) ) group.add_argument( "--mutator-option", dest="mutator_options", action="append", help="setting property for mutator [e.g. type=\"side-chain\"]") group.add_argument( "-d", "--display-coupled-residues", dest="display_coupled_residues", action="store_true", help=("Displays alternative pKa values due " "to coupling of titratable groups")) group.add_argument( "-l", "--reuse-ligand-mol2-files", dest="reuse_ligand_mol2_file", action="store_true", default=False, help=("Reuses the ligand mol2 files allowing the user to alter " "ligand bond orders")) group.add_argument( "-k", "--keep-protons", dest="keep_protons", action="store_true", help="Keep protons in input file", default=False) group.add_argument( "-q", "--quiet", action="store_const", const="WARNING", dest="log_level", help="suppress non-warning messages") group.add_argument( "--protonate-all", dest="protonate_all", action="store_true", help="Protonate all atoms (will not influence pKa calculation)", default=False) return parser def loadOptions(args=None) -> Options: """ Load the arguments parser with options. Note that verbosity is set as soon as this function is invoked. Arguments: args: list of arguments Returns: argparse namespace """ # loading the parser parser = build_parser() # parsing and returning options and arguments options = parser.parse_args(args, namespace=Options()) # adding specified filenames to arguments options.filenames.append(options.input_pdb) # Set the no-print variable level = getattr(logging, options.log_level) _LOGGER.setLevel(level) # done! return options def make_tidy_atom_label(name, element): """Returns a 'tidier' atom label for printing to the new PDB file. Args: name: atom name element: atom element Returns: string """ if len(name) > 4: # if longer than 4, just truncate the name label = name[0:4] elif len(name) == 4: # if length is 4, otherwise use the name as it is label = name else: # if less than 4 characters long, insert white space as needed if len(element) == 1: label = ' {0:<3s}'.format(name) else: # The element should occupy the two first chars label = '{0:<4s}'.format(name) return label propka-3.5.1/propka/ligand.py000066400000000000000000000265541454467047000161470ustar00rootroot00000000000000""" Ligand atom typing ================== This module contains the :func:`assign_sybyl_type` function to analyze all :class:`propka.atom.Atom` in terms of SYBYL atom types (see :data:`ALL_SYBYL_TYPES`). """ from propka.calculations import squared_distance from propka.vector_algebra import Vector #: SYBYL atom types ALL_SYBYL_TYPES = [ 'C.3', # carbon sp3 'H', # hydrogen 'C.2', # carbon sp2 'H.spc', # hydrogen in Single Point Charge (SPC) water model 'C.1', # carbon sp 'H.t3p', # hydrogen in Transferable intermolecular Potential (TIP3P) water model 'C.ar', # carbon aromatic 'LP', # lone pair 'C.cat', # carbocation (C+) used only in a guadinium group 'Du', # dummy atom 'N.3', # nitrogen sp3 'Du.C', # dummy carbon 'N.2', # nitrogen sp2 'Any', # any atom 'N.1', # nitrogen sp 'Hal', # halogen 'N.ar', # nitrogen aromatic 'Het', # heteroatom = N, O, S, P 'N.am', # nitrogen amide 'Hev', # heavy atom (non hydrogen) 'N.pl3', # nitrogen trigonal planar 'Li', # lithium 'N.4', # nitrogen sp3 positively charged 'Na', # sodium 'O.3', # oxygen sp3 'Mg', # magnesium 'O.2', # oxygen sp2 'Al', # aluminum 'O.co2', # oxygen in carboxylate and phosphate groups 'Si', # silicon 'O.spc', # oxygen in Single Point Charge (SPC) water model 'K', # potassium 'O.t3p', # oxygen in Transferable Intermolecular Potential (TIP3P) water model 'Ca', # calcium 'S.3', # sulfur sp3 'Cr.th', # chromium (tetrahedral) 'S.2', # sulfur sp2 'Cr.oh', # chromium (octahedral) 'S.O', # sulfoxide sulfur 'Mn', # manganese 'S.O2', # sulfone sulfur 'Fe', # iron 'P.3', # phosphorous sp3 'Co.oh', # cobalt (octahedral) 'F', # fluorine 'Cu', # copper 'Cl', # chlorine 'Zn', # zinc 'Br', # bromine 'Se', # selenium 'I', # iodine 'Mo', # molybdenum 'Sn'] # tin #: PROPKA input types PROPKA_INPUT_TYPES = ['1P', '1N', '2P', '2N', 'C3', 'H', 'C2', 'Hsp', 'C1', 'Ht3', 'Car', 'LP', 'Cca', 'Du', 'N3', 'DuC', 'N2', 'Any', 'N1', 'Hal', 'Nar', 'Het', 'Nam', 'Hev', 'Npl', 'Li', 'N4', 'Na', 'O3', 'Mg', 'O2', 'Al', 'Oco', 'Si', 'Osp', 'K', 'Ot3', 'Ca', 'S3', 'Crt', 'S2', 'Cro', 'SO', 'Mn', 'SO2', 'Fe', 'P3', 'Coo', 'F', 'Cu', 'Cl', 'Zn', 'Br', 'Se', 'I', 'Mo', 'Sn'] MAX_C_DOUBLE_BOND = 1.3 MAX_C_TRIPLE_BOND = 1.2 MAX_C_DOUBLE_BOND_SQUARED = MAX_C_DOUBLE_BOND*MAX_C_DOUBLE_BOND MAX_C_TRIPLE_BOND_SQUARED = MAX_C_TRIPLE_BOND*MAX_C_TRIPLE_BOND PLANARITY_MARGIN = 0.20 def assign_sybyl_type(atom): """Assign Sybyl type to atom. Args: atom: atom to assign """ # check if we already have assigned a name to this atom if atom.sybyl_assigned: return # find some properties of the atom ring_atoms = is_ring_member(atom) aromatic = is_aromatic_ring(ring_atoms) planar = is_planar(atom) bonded_elements = {} for i, bonded_atom in enumerate(atom.bonded_atoms): bonded_elements[i] = bonded_atom.element # Aromatic carbon/nitrogen if aromatic: for ring_atom in ring_atoms: if ring_atom.element in ['C', 'N']: set_type(ring_atom, ring_atom.element+'.ar') return # check for amide if atom.element in ['O', 'N', 'C']: o_atom = None n_atom = None c_atom = None # oxygen, nitrogen if atom.element in ['O', 'N']: for bonded_elem in atom.get_bonded_elements('C'): for bonded_atom in bonded_elem.bonded_atoms: if (bonded_atom.element == 'N' and atom.element == 'O'): o_atom = atom c_atom = bonded_elem n_atom = bonded_atom elif (bonded_atom.element == 'O' and atom.element == 'N'): n_atom = atom c_atom = bonded_elem o_atom = bonded_atom # carbon if atom.element == 'C': nitrogens = atom.get_bonded_elements('N') oxygens = atom.get_bonded_elements('O') if len(nitrogens) == 1 and len(oxygens) == 1: c_atom = atom n_atom = nitrogens[0] o_atom = oxygens[0] if c_atom and n_atom and o_atom: # make sure that the Nitrogen is not aromatic and that it has two # heavy atom bonds if (not is_aromatic_ring(is_ring_member(n_atom)) and len(n_atom.get_bonded_heavy_atoms()) == 2): set_type(n_atom, 'N.am') set_type(c_atom, 'C.2') set_type(o_atom, 'O.2') return if atom.element == 'C': # check for carboxyl if (len(atom.bonded_atoms) == 3 and list(bonded_elements.values()).count('O') == 2): index1 = list(bonded_elements.values()).index('O') index2 = list(bonded_elements.values()).index('O', index1+1) if (len(atom.bonded_atoms[index1].bonded_atoms) == 1 and len(atom.bonded_atoms[index2].bonded_atoms) == 1): set_type(atom.bonded_atoms[index1], 'O.co2-') set_type(atom.bonded_atoms[index2], 'O.co2') set_type(atom, 'C.2') return # sp carbon if len(atom.bonded_atoms) <= 2: for bonded_atom in atom.bonded_atoms: if (squared_distance(atom, bonded_atom) < MAX_C_TRIPLE_BOND_SQUARED): set_type(atom, 'C.1') set_type(bonded_atom, bonded_atom.element + '.1') if atom.sybyl_assigned: return # sp2 carbon if planar: set_type(atom, 'C.2') # check for N.pl3 for bonded_atom in atom.bonded_atoms: if bonded_atom.element == 'N': if (len(bonded_atom.bonded_atoms) < 3 or is_planar(bonded_atom)): set_type(bonded_atom, 'N.pl3') return # sp3 carbon set_type(atom, 'C.3') return # Nitrogen if atom.element == 'N': # check for planar N if len(atom.bonded_atoms) == 1: if is_planar(atom.bonded_atoms[0]): set_type(atom, 'N.pl3') return if planar: set_type(atom, 'N.pl3') return set_type(atom, 'N.3') return # Oxygen if atom.element == 'O': set_type(atom, 'O.3') if len(atom.bonded_atoms) == 1: # check for carboxyl if atom.bonded_atoms[0].element == 'C': the_carbon = atom.bonded_atoms[0] if (len(the_carbon.bonded_atoms) == 3 and the_carbon.count_bonded_elements('O') == 2): [oxy1, oxy2] = the_carbon.get_bonded_elements('O') if (len(oxy1.bonded_atoms) == 1 and len(oxy2.bonded_atoms) == 1): set_type(oxy1, 'O.co2-') set_type(oxy2, 'O.co2') set_type(the_carbon, 'C.2') return # check for X=O if (squared_distance(atom, atom.bonded_atoms[0]) < MAX_C_DOUBLE_BOND_SQUARED): set_type(atom, 'O.2') if atom.bonded_atoms[0].element == 'C': set_type(atom.bonded_atoms[0], 'C.2') return # Sulphur if atom.element == 'S': # check for SO2 if list(bonded_elements.values()).count('O') == 2: index1 = list(bonded_elements.values()).index('O') index2 = list(bonded_elements.values()).index('O', index1+1) set_type(atom.bonded_atoms[index1], 'O.2') set_type(atom.bonded_atoms[index2], 'O.2') set_type(atom, 'S.o2') return # check for SO4 if list(bonded_elements.values()).count('O') == 4: no_o2 = 0 for i in range(len(atom.bonded_atoms)): if len(atom.bonded_atoms[i].bonded_atoms) == 1 and no_o2 < 2: set_type(atom.bonded_atoms[i], 'O.2') no_o2 += 1 else: set_type(atom.bonded_atoms[i], 'O.3') set_type(atom, 'S.3') return # Phosphorus if atom.element == 'P': set_type(atom, 'P.3') # check for phosphate group bonded_oxygens = atom.get_bonded_elements('O') for o_atom in bonded_oxygens: set_type(o_atom, 'O.3') return element = atom.element.capitalize() set_type(atom, element) def is_ring_member(atom): """Determine if atom is a member of a ring. Args: atom: atom to test Returns: list of atoms """ return identify_ring(atom, atom, 0, []) def identify_ring(this_atom, original_atom, number, past_atoms): """Identify the atoms in a ring Args: this_atom: atom to test original_atom: some other atom number: number of atoms past_atoms: atoms that have already been found Returns: list of atoms """ number += 1 past_atoms = past_atoms + [this_atom] return_atoms = [] if number > 10: return return_atoms for atom in this_atom.get_bonded_heavy_atoms(): if atom == original_atom and number > 2: return past_atoms if atom not in past_atoms: these_return_atoms = identify_ring(atom, original_atom, number, past_atoms) if len(these_return_atoms) > 0: if (len(return_atoms) > len(these_return_atoms) or len(return_atoms) == 0): return_atoms = these_return_atoms return return_atoms def set_type(atom, type_): """Set atom type.. Args: atom: atom to set type_: type value to set """ atom.sybyl_type = type_ atom.sybyl_assigned = True def is_planar(atom): """Finds out if atom forms a plane together with its bonded atoms. Args: atom: atom to test Returns: Boolean """ atoms = [atom] + atom.bonded_atoms return are_atoms_planar(atoms) def are_atoms_planar(atoms): """Test whether a group of atoms are planar. Args: atoms: list of atoms Returns: Boolean """ if len(atoms) == 0: return False if len(atoms) < 4: return False vec1 = Vector(atom1=atoms[0], atom2=atoms[1]) vec2 = Vector(atom1=atoms[0], atom2=atoms[2]) norm = vec1.cross(vec2).rescale(1.0) margin = PLANARITY_MARGIN for atom in atoms[3:]: vec = Vector(atom1=atoms[0], atom2=atom).rescale(1.0) if abs(vec.dot(norm)) > margin: return False return True def is_aromatic_ring(atoms): """Determine whether group of atoms form aromatic ring. Args: atoms: list of atoms to test Returns: Boolean """ if len(atoms) < 5: return False for i in range(len(atoms)): if not are_atoms_planar(atoms[i:]+atoms[:i]): return False return True propka-3.5.1/propka/ligand_pka_values.py000066400000000000000000000174101454467047000203500ustar00rootroot00000000000000""" Ligand pKa values from Marvin ============================= Ligand pKa values can be obtained from the commercial `Marvin`_ software (namely, the :program:`cxcalc` and :program:`molconvert` programs are required). .. _Marvin: https://chemaxon.com/products/marvin """ import logging import os import shutil import subprocess import sys import warnings from typing import TYPE_CHECKING, NoReturn from propka.output import write_mol2_for_atoms from propka.lib import split_atoms_into_molecules from propka.parameters import Parameters if TYPE_CHECKING: from propka.molecular_container import MolecularContainer _LOGGER = logging.getLogger(__name__) class LigandPkaValues: """Ligand pKa value class.""" def __init__(self, parameters: Parameters): """Initialize object with parameters. Args: parameters: parameters """ self.parameters = parameters # attempt to find Marvin executables in the path self.molconvert = self.find_in_path('molconvert') self.cxcalc = self.find_in_path('cxcalc') _LOGGER.info('Found Marvin executables:') _LOGGER.info(self.cxcalc) _LOGGER.info(self.molconvert) @staticmethod def find_in_path(program): """Find a program in the system path. Args: program: program to find Returns: location of program """ loc = shutil.which(program) if loc is None: str_ = "'Error: Could not find {0:s}.".format(program) str_ += ' Please make sure that it is found in the path.' _LOGGER.info(str_) sys.exit(-1) return loc def get_marvin_pkas_for_pdb_file( self, molecule: "MolecularContainer", parameters: NoReturn, num_pkas=10, min_ph=-10.0, max_ph=20.0): """Use Marvin executables to get pKas for a PDB file. Args: pdbfile: PDB file molecule: MolecularContainer object num_pkas: number of pKas to get min_ph: minimum pH value max_ph: maximum pH value """ warnings.warn("unused and untested by propka") self.get_marvin_pkas_for_molecular_container( molecule, num_pkas=num_pkas, min_ph=min_ph, max_ph=max_ph) def get_marvin_pkas_for_molecular_container(self, molecule: "MolecularContainer", num_pkas=10, min_ph=-10.0, max_ph=20.0): """Use Marvin executables to calculate pKas for a molecular container. Args: molecule: molecular container num_pkas: number of pKas to calculate min_ph: minimum pH value max_ph: maximum pH value """ for name in molecule.conformation_names: filename = '{0:s}_{1:s}'.format(molecule.name, name) self.get_marvin_pkas_for_conformation_container( molecule.conformations[name], name=filename, reuse=molecule.options.reuse_ligand_mol2_file, num_pkas=num_pkas, min_ph=min_ph, max_ph=max_ph) def get_marvin_pkas_for_conformation_container(self, conformation, name='temp', reuse=False, num_pkas=10, min_ph=-10.0, max_ph=20.0): """Use Marvin executables to calculate pKas for a conformation container. Args: conformation: conformation container name: filename reuse: flag to reuse the structure files num_pkas: number of pKas to calculate min_ph: minimum pH value max_ph: maximum pH value """ conformation.marvin_pkas_calculated = True self.get_marvin_pkas_for_atoms( conformation.get_heavy_ligand_atoms(), name=name, reuse=reuse, num_pkas=num_pkas, min_ph=min_ph, max_ph=max_ph) def get_marvin_pkas_for_atoms(self, atoms, name='temp', reuse=False, num_pkas=10, min_ph=-10.0, max_ph=20.0): """Use Marvin executables to calculate pKas for a list of atoms. Args: atoms: list of atoms name: filename reuse: flag to reuse the structure files num_pkas: number of pKas to calculate min_ph: minimum pH value max_ph: maximum pH value """ # do one molecule at the time so we don't confuse marvin molecules = split_atoms_into_molecules(atoms) for i, molecule in enumerate(molecules): filename = '{0:s}_{1:d}.mol2'.format(name, i+1) self.get_marvin_pkas_for_molecule( molecule, filename=filename, reuse=reuse, num_pkas=num_pkas, min_ph=min_ph, max_ph=max_ph) def get_marvin_pkas_for_molecule(self, atoms, filename='__tmp_ligand.mol2', reuse=False, num_pkas=10, min_ph=-10.0, max_ph=20.0): """Use Marvin executables to calculate pKas for a molecule. Args: molecule: the molecule name: filename reuse: flag to reuse the structure files num_pkas: number of pKas to calculate min_ph: minimum pH value max_ph: maximum pH value """ # print out structure unless we are using user-modified structure if not reuse: write_mol2_for_atoms(atoms, filename) # check that we actually have a file to work with if not os.path.isfile(filename): errstr = ( "Didn't find a user-modified file '{0:s}' " "- generating one".format( filename)) _LOGGER.warning(errstr) write_mol2_for_atoms(atoms, filename) # Marvin calculate pKa values fmt = ( 'pka -a {num1} -b {num2} --min {min_ph} ' '--max {max_ph} -d large') options = ( fmt.format( num1=num_pkas, num2=num_pkas, min_ph=min_ph, max_ph=max_ph)) (output, errors) = subprocess.Popen( [self.cxcalc, filename]+options.split(), stdout=subprocess.PIPE, stderr=subprocess.PIPE).communicate() if len(errors) > 0: err = ( f'Error: Marvin execution failed: {errors}\n' f'Please edit the ligand mol2 file and re-run PropKa with ' f'the -l option: {filename}' ) _LOGGER.error(err) raise OSError(err) # extract calculated pkas indices, pkas, types = self.extract_pkas(output) # store calculated pka values for i, index in enumerate(indices): atoms[index].marvin_pka = pkas[i] atoms[index].charge = {'a': -1, 'b': 1}[types[i]] _LOGGER.info( '{0:s} model pKa: {1:<.2f}'.format(atoms[index], pkas[i]) ) @staticmethod def extract_pkas(output): """Extract pKa value from output. Args: output: output string to parse Returns: 1. Indices 2. Values 3. Types """ # split output [tags, values, _] = output.decode().split('\n') tags = tags.split('\t') values = values.split('\t') # format values types = [ tags[i][0] for i in range(1, len(tags)-1) if len(values) > i and values[i] != ''] indices = [int(a)-1 for a in values[-1].split(',') if a != ''] values = [float(v.replace(',', '.')) for v in values[1:-1] if v != ''] if len(indices) != len(values) != len(types): raise Exception('Lengths of atoms and pka values mismatch') return indices, values, types propka-3.5.1/propka/molecular_container.py000066400000000000000000000231611454467047000207250ustar00rootroot00000000000000""" PDB molecular container ======================= Molecular container for storing all contents of PDB files. """ import logging import os from typing import Dict, List, Optional, Tuple from propka.parameters import Parameters import propka.version from propka.output import write_pka, print_header, print_result from propka.conformation_container import ConformationContainer from propka.lib import make_grid, Options _LOGGER = logging.getLogger(__name__) class MolecularContainer: """Container for storing molecular contents of PDB files. TODO - this class name does not conform to PEP8 but has external use. We should deprecate and change eventually. .. versionchanged:: 3.4.0 Removed :meth:`write_propka` and :meth:`additional_setup_when_reading_input_file` as reading and writing PROPKA input files is no longer supported. """ conformation_names: List[str] conformations: Dict[str, ConformationContainer] name: Optional[str] version: propka.version.Version def __init__(self, parameters: Parameters, options: Options) -> None: """Initialize molecular container. Args: parameters: Parameters() object options: options object """ # printing out header before parsing input print_header() self.conformation_names = [] self.conformations = {} self.options = options self.name = None try: version_class = getattr(propka.version, parameters.version) self.version = version_class(parameters) except AttributeError as err: print(err) errstr = 'Error: Version {0:s} does not exist'.format( parameters.version) raise Exception(errstr) def top_up_conformations(self) -> None: """Makes sure that all atoms are present in all conformations.""" ref_atoms = { atom.residue_label: atom for name in reversed(self.conformation_names) for atom in self.conformations[name].atoms } for conf in self.conformations.values(): conf.top_up_from_atoms(ref_atoms.values()) def find_covalently_coupled_groups(self) -> None: """Find covalently coupled groups.""" for name in self.conformation_names: self.conformations[name].find_covalently_coupled_groups() def find_non_covalently_coupled_groups(self) -> None: """Find non-covalently coupled groups.""" verbose = self.options.display_coupled_residues for name in self.conformation_names: self.conformations[name].find_non_covalently_coupled_groups( verbose=verbose) def extract_groups(self) -> None: """Identify the groups needed for pKa calculation.""" for name in self.conformation_names: self.conformations[name].extract_groups() def calculate_pka(self) -> None: """Calculate pKa values.""" # calculate for each conformation for name in self.conformation_names: self.conformations[name].calculate_pka( self.version, self.options) # find non-covalently coupled groups self.find_non_covalently_coupled_groups() # find the average of the conformations self.average_of_conformations() # print out the conformation-average results print_result(self, 'AVR', self.version.parameters) def average_of_conformations(self) -> None: """Generate an average of conformations.""" parameters = self.conformations[self.conformation_names[0]].parameters # make a new configuration to hold the average values avr_conformation = ConformationContainer( name='average', parameters=parameters, molecular_container=self) container = self.conformations[self.conformation_names[0]] for group in container.get_groups_for_calculations(): # new group to hold average values avr_group = group.clone() # sum up all groups ... for name in self.conformation_names: group_to_add = self.conformations[name].find_group(group) if group_to_add: avr_group += group_to_add else: str_ = ( 'Group {0:s} could not be found in ' 'conformation {1:s}.'.format( group.atom.residue_label, name)) _LOGGER.warning(str_) # ... and store the average value avr_group = avr_group / len(self.conformation_names) avr_conformation.groups.append(avr_group) # store information on coupling in the average container if len(list(filter(lambda c: c.non_covalently_coupled_groups, self.conformations.values()))): avr_conformation.non_covalently_coupled_groups = True # store chain info avr_conformation.chains = self.conformations[ self.conformation_names[0]].chains self.conformations['AVR'] = avr_conformation def write_pka(self, filename=None, reference="neutral", direction="folding", options=None) -> None: """Write pKa information to a file. Args: filename: file to write to reference: reference state direction: folding vs. unfolding options: options object """ if filename is None: filename = os.path.join('{0:s}.pka'.format(self.name)) # if the display_coupled_residues option is true, write the results out # to an alternative pka file if self.options.display_coupled_residues: filename = os.path.join('{0:s}_alt_state.pka'.format(self.name)) if (hasattr(self.version.parameters, 'output_file_tag') and len(self.version.parameters.output_file_tag) > 0): filename = os.path.join( '{0:s}_{1:s}.pka'.format( self.name, self.version.parameters.output_file_tag)) write_pka( self, self.version.parameters, filename=filename, conformation='AVR', reference=reference) def get_folding_profile(self, conformation='AVR', reference="neutral", grid: Tuple[float, float, float] = (0., 14., 0.1)): """Get a folding profile. Args: conformation: conformation to select reference: reference state direction: folding direction (folding) grid: the grid of pH values [min, max, step_size] options: options object Returns: TODO - figure out what these are 1. profile 2. opt 3. range_80pct 4. stability_range """ # calculate stability profile profile: List[Tuple[float, float]] = [] for ph in make_grid(*grid): conf = self.conformations[conformation] ddg = conf.calculate_folding_energy(ph=ph, reference=reference) profile.append((ph, ddg)) # find optimum opt: Tuple[Optional[float], float] = (None, 1e6) for point in profile: opt = min(opt, point, key=lambda v: v[1]) # find values within 80 % of optimum range_80pct: Tuple[Optional[float], Optional[float]] = (None, None) values_within_80pct = [p[0] for p in profile if p[1] < 0.8*opt[1]] if len(values_within_80pct) > 0: range_80pct = (min(values_within_80pct), max(values_within_80pct)) # find stability range stability_range: Tuple[Optional[float], Optional[float]] = (None, None) stable_values = [p[0] for p in profile if p[1] < 0.0] if len(stable_values) > 0: stability_range = (min(stable_values), max(stable_values)) return profile, opt, range_80pct, stability_range def get_charge_profile(self, conformation: str = 'AVR', grid=[0., 14., .1]): """Get charge profile for conformation as function of pH. Args: conformation: conformation to test grid: grid of pH values [min, max, step] Returns: list of charge state values """ charge_profile: List[List[float]] = [] for ph in make_grid(*grid): conf = self.conformations[conformation] q_unfolded, q_folded = conf.calculate_charge( self.version.parameters, ph=ph) charge_profile.append([ph, q_unfolded, q_folded]) return charge_profile def get_pi(self, conformation: str = 'AVR', grid=[0., 14., 1], *, precision: float = 1e-4) -> Tuple[float, float]: """Get the isoelectric points for folded and unfolded states. Args: conformation: conformation to test grid: grid of pH values [min, max, step] precision: Compute pI up to this precision Returns: 1. Folded state PI 2. Unfolded state PI """ conf = self.conformations[conformation] WHICH_UNFOLDED = 0 WHICH_FOLDED = 1 def pi(which, pH, min_, max_): charge = conf.calculate_charge( self.version.parameters, ph=pH)[which] if max_ - min_ > precision: if charge > 0.0: min_ = pH else: max_ = pH next_pH = (min_ + max_) / 2 return pi(which, next_pH, min_, max_) return pH start = (grid[0] + grid[1]) / 2, grid[0], grid[1] return ( pi(WHICH_FOLDED, *start), pi(WHICH_UNFOLDED, *start), ) propka-3.5.1/propka/output.py000066400000000000000000000524511454467047000162440ustar00rootroot00000000000000""" Output ====== Output routines. .. versionchanged::3.4.0 Removed :func:`write_proka` as writing PROPKA input files is no longer supported. """ import logging from datetime import date from decimal import Decimal from os import PathLike from pathlib import Path from typing import IO, AnyStr, List, NoReturn, Optional, Union, TYPE_CHECKING import warnings from .parameters import Parameters from . import __version__ if TYPE_CHECKING: from .atom import Atom from .conformation_container import ConformationContainer from .molecular_container import MolecularContainer # https://docs.python.org/3/glossary.html#term-path-like-object _PathLikeTypes = (PathLike, str) _PathArg = Union[PathLike, str] _IOSource = Union[IO[AnyStr], PathLike, str] _TextIOSource = _IOSource[str] _LOGGER = logging.getLogger(__name__) def open_file_for_writing(input_file: _TextIOSource) -> IO[str]: """Open file or file-like stream for writing. TODO - convert this to a context manager. Args: input_file: path to file or file-like object. If file-like object, then will attempt to get file mode. """ if isinstance(input_file, _PathLikeTypes): return open(input_file, 'wt') if not input_file.writable(): raise IOError("File/stream not open for writing") return input_file def write_file(filename, lines): """Writes a new file. Args: filename: name of file lines: lines to write to file """ warnings.warn("unused and untested by propka") file_ = open_file_for_writing(filename) for line in lines: file_.write("{0:s}\n".format(line)) file_.close() def print_header(): """Print header section of output.""" str_ = "{0:s}\n".format(get_propka_header()) str_ += "{0:s}\n".format(get_references_header()) str_ += "{0:s}\n".format(get_warning_header()) _LOGGER.info("\n%s", str_) def write_pdb_for_protein( protein, pdbfile=None, filename=None, include_hydrogens=False, _=None): """Write a residue to the new PDB file. Args: protein: protein object pdbfile: PDB file filename: file to write to include_hydrogens: Boolean indicating whether to include hydrogens options: options object """ raise NotImplementedError("unused") if pdbfile is None: # opening file if not given if filename is None: filename = "{0:s}.pdb".format(protein.name) # TODO - this would be better as a context manager pdbfile = open(filename, 'w') _LOGGER.info("writing pdbfile {0:s}".format(filename)) close_file = True else: # don't close the file, it was opened in a different place close_file = False numb = 0 for chain in protein.chains: for residue in chain.residues: if residue.res_name not in ["N+ ", "C- "]: for atom in residue.atoms: if (not include_hydrogens) and atom.name[0] == "H": # don't print pass else: numb += 1 line = atom.make_pdb_line2(numb=numb) line += "\n" pdbfile.write(line) if close_file: pdbfile.close() def write_pdb_for_conformation(conformation: "ConformationContainer", filename: _PathArg): """Write PDB conformation to a file. Args: conformation: conformation container filename: filename for output """ warnings.warn("unused and untested by propka") write_pdb_for_atoms(conformation.atoms, filename) def write_pka(protein: "MolecularContainer", parameters: Parameters, filename: Optional[_PathArg] = None, conformation='1A', reference="neutral", _="folding", verbose=False, __=None): """Write the pKa-file based on the given protein. Args: protein: protein object filename: output file name conformation: TODO - figure this out reference: reference state _: "folding" or other verbose: Boolean flag for verbosity __: options object """ # TODO - the code immediately overrides the verbose argument; why? verbose = True if filename is None: filename = "{0:s}.pka".format(protein.name) if verbose: _LOGGER.info("Writing {0:s}".format(filename)) # writing propka header str_ = "{0:s}\n".format(get_propka_header()) str_ += "{0:s}\n".format(get_references_header()) str_ += "{0:s}\n".format(get_warning_header()) # writing pKa determinant section str_ += get_determinant_section(protein, conformation, parameters) # writing pKa summary section str_ += get_summary_section(protein, conformation, parameters) str_ += "{0:s}\n".format(get_the_line()) # printing Folding Profile str_ += get_folding_profile_section( protein, conformation=conformation, reference=reference, window=protein.options.window) # printing Protein Charge Profile str_ += get_charge_profile_section(protein, conformation=conformation) # now, writing the pka text to file Path(filename).write_text(str_, encoding="utf-8") def print_tm_profile(protein: NoReturn, reference="neutral", window=[0., 14., 1.], __=[0., 0.], tms=None, ref=None, _=False, options=None): """Print Tm profile. I think Tm refers to the denaturation temperature. Args: protein: protein object reference: reference state window: pH window [min, max, step] __: temperature range [min, max] tms: TODO - figure this out ref: TODO - figure this out (probably reference state?) _: Boolean for verbosity options: options object """ raise NotImplementedError("unused") profile = protein.getTmProfile( reference=reference, grid=[0., 14., 0.1], tms=tms, ref=ref, options=options) if profile is None: str_ = "Could not determine Tm-profile\n" else: str_ = " suggested Tm-profile for {0:s}\n".format(protein.name) for (ph, tm_) in profile: if (ph >= window[0] and ph <= window[1] and (ph % window[2] < 0.01 or ph % window[2] > 0.99*window[2])): str_ += "{0:>6.2f}{1:>10.2f}\n".format(ph, tm_) _LOGGER.info(str_) def print_result(protein: "MolecularContainer", conformation: str, parameters: Parameters): """Prints all resulting output from determinants and down. Args: protein: protein object conformation: specific conformation parameters: parameters """ print_pka_section(protein, conformation, parameters) def print_pka_section(protein: "MolecularContainer", conformation: str, parameters: Parameters): """Prints out pKa section of results. Args: protein: protein object conformation: specific conformation parameters: parameters """ # geting the determinants section str_ = get_determinant_section(protein, conformation, parameters) _LOGGER.info("pKa determinants:\n%s", str_) str_ = get_summary_section(protein, conformation, parameters) _LOGGER.info("pKa summary:\n%s", str_) def get_determinant_section(protein: "MolecularContainer", conformation: str, parameters: Parameters): """Returns string with determinant section of results. Args: protein: protein object conformation: specific conformation parameters: parameters Returns: string """ # getting the same order as in propka2.0 str_ = "{0:s}\n".format(get_determinants_header()) # printing determinants for chain in protein.conformations[conformation].chains: for residue_type in parameters.write_out_order: groups = [ g for g in protein.conformations[conformation].groups if g.atom.chain_id == chain] for group in groups: if group.residue_type == residue_type: str_ += "{0:s}".format( group.get_determinant_string( parameters.remove_penalised_group)) # Add a warning in case of coupled residues if (protein.conformations[conformation].non_covalently_coupled_groups and not protein.options.display_coupled_residues): str_ += 'Coupled residues (marked *) were detected.' str_ += 'Please rerun PropKa with the --display-coupled-residues \n' str_ += 'or -d option for detailed information.\n' return str_ def get_summary_section(protein: "MolecularContainer", conformation: str, parameters: Parameters): """Returns string with summary section of the results. Args: protein: protein object conformation: specific conformation parameters: parameters Returns: string """ str_ = "{0:s}\n".format(get_summary_header()) # printing pKa summary for residue_type in parameters.write_out_order: for group in protein.conformations[conformation].groups: if group.residue_type == residue_type: str_ += "{0:s}".format( group.get_summary_string( parameters.remove_penalised_group)) return str_ def get_folding_profile_section( protein: "MolecularContainer", conformation='AVR', direction="folding", reference="neutral", window=[0., 14., 1.0], _=False, __=None): """Returns string with the folding profile section of the results. Args: protein: protein object conformation: specific conformation direction: 'folding' or other reference: reference state window: pH window [min, max, step] _: Boolean for verbose output __: options object Returns: string """ str_ = get_the_line() str_ += "\n" str_ += "Free energy of {0:>9s} (kcal/mol) as a function".format(direction) str_ += " of pH (using {0:s} reference)\n".format(reference) profile, [ph_opt, dg_opt], [dg_min, dg_max], [ph_min, ph_max] = ( protein.get_folding_profile( conformation=conformation, reference=reference, grid=protein.options.grid)) if profile is None: str_ += "Could not determine folding profile\n" else: delta = round(Decimal(window[2]),2) for (ph, dg) in profile: ph = round(Decimal(ph), 3) if ph >= window[0] and ph <= window[1]: if ph % delta < 0.05 or ph % delta > 0.95: str_ += "{0:>6.2f}{1:>10.2f}\n".format(ph, dg) str_ += "\n" if ph_opt is None or dg_opt is None: str_ += "Could not determine pH optimum\n" else: str_ += "The pH of optimum stability is {0:>4.1f}".format(ph_opt) str_ += ( " for which the free energy is {0:>6.1f} kcal/mol at " "298K\n".format(dg_opt) ) if dg_min is None or dg_max is None: str_ += "Could not determine pH values where the free energy" str_ += " is within 80 % of minimum\n" else: str_ += "The free energy is within 80 % of maximum" str_ += " at pH {0:>4.1f} to {1:>4.1f}\n".format(dg_min, dg_max) if ph_min is None or ph_max is None: str_ += "Could not determine the pH-range where the free" str_ += " energy is negative\n\n" else: str_ += "The free energy is negative in the range" str_ += " {0:>4.1f} - {1:>4.1f}\n\n".format(ph_min, ph_max) return str_ def get_charge_profile_section(protein, conformation='AVR', _=None): """Returns string with the charge profile section of the results. Args: protein: protein object conformation: specific conformation _: options object Returns: string """ str_ = "Protein charge of folded and unfolded state as a function of pH\n" profile = protein.get_charge_profile(conformation=conformation, grid=protein.options.grid) if profile is None: str_ += "Could not determine charge profile\n" else: str_ += ' pH unfolded folded\n' for (ph, q_mod, q_pro) in profile: str_ += "{ph:6.2f}{qm:10.2f}{qp:8.2f}\n".format( ph=ph, qm=q_mod, qp=q_pro) pi_pro, pi_mod = protein.get_pi(conformation=conformation) if pi_pro is None or pi_mod is None: str_ += "Could not determine the pI\n\n" else: str_ += ( f"The pI is {pi_pro:>5.2f} (folded) and {pi_mod:>5.2f} " f"(unfolded)\n" ) return str_ def write_jackal_scap_file(mutation_data=None, filename="1xxx_scap.list", _=None): """Write a scap file for, i.e., generating a mutated protein TODO - figure out what this is """ raise NotImplementedError("unused") with open(filename, 'w') as file_: for chain_id, _, res_num, code2 in mutation_data: str_ = "{chain:s}, {num:d}, {code:s}\n".format( chain=chain_id, num=res_num, code=code2) file_.write(str_) def write_scwrl_sequence_file(sequence, filename="x-ray.seq", _=None): """Write a scwrl sequence file for, e.g., generating a mutated protein TODO - figure out what this is """ warnings.warn("unused and untested by propka") with open(filename, 'w') as file_: start = 0 while len(sequence[start:]) > 60: file_.write("{0:s}s\n".format(sequence[start:start+60])) start += 60 file_.write("{0:s}\n".format(sequence[start:])) def get_propka_header(): """Create the header. Returns: string """ today = date.today() str_ = f"propka{__version__:<53} {today!s:>43}\n" str_ += """ ------------------------------------------------------------------------------- -- -- -- PROPKA: A PROTEIN PKA PREDICTOR -- -- -- -- VERSION 1.0, 04/25/2004, IOWA CITY -- -- BY HUI LI -- -- -- -- VERSION 2.0, 11/05/2007, IOWA CITY/COPENHAGEN -- -- BY DELPHINE C. BAS AND DAVID M. ROGERS -- -- -- -- VERSION 3.0, 01/06/2011, COPENHAGEN -- -- BY MATS H.M. OLSSON AND CHRESTEN R. SONDERGARD -- -- -- -- VERSION 3.1, 07/01/2011, COPENHAGEN -- -- BY CHRESTEN R. SONDERGARD AND MATS H.M. OLSSON -- -- -- -- VERSION 3.2, 06/17/2020, PLANET EARTH -- -- SEE ABOVE FOR AUTHORS -- -- -- ------------------------------------------------------------------------------- """ return str_ def get_references_header(): """Create the 'references' part of output file. Returns: string """ str_ = """ ------------------------------------------------------------------------------- References: Very Fast Empirical Prediction and Rationalization of Protein pKa Values. Hui Li, Andrew D. Robertson and Jan H. Jensen. PROTEINS: Structure, Function, and Bioinformatics. 61:704-721 (2005) Very Fast Prediction and Rationalization of pKa Values for Protein-Ligand Complexes. Delphine C. Bas, David M. Rogers and Jan H. Jensen. PROTEINS: Structure, Function, and Bioinformatics 73:765-783 (2008) PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa predictions. Mats H.M. Olsson, Chresten R. Sondergard, Michal Rostkowski, and Jan H. Jensen. Journal of Chemical Theory and Computation, 7(2):525-537 (2011) Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values. Chresten R. Sondergaard, Mats H.M. Olsson, Michal Rostkowski, and Jan H. Jensen. Journal of Chemical Theory and Computation, (2011) ------------------------------------------------------------------------------- """ return str_ def get_warning_header(): """Create the 'warning' part of the output file. TODO - this function is essentially a no-op. Returns: string """ str_ = "" return str_ def get_determinants_header(): """Create the Determinant header. Returns: string """ str_ = """ --------- ----- ------ --------------------- -------------- -------------- -------------- DESOLVATION EFFECTS SIDECHAIN BACKBONE COULOMBIC RESIDUE pKa BURIED REGULAR RE HYDROGEN BOND HYDROGEN BOND INTERACTION --------- ----- ------ --------- --------- -------------- -------------- -------------- """ return str_ def get_summary_header(): """Create the summary header. Returns: string """ str_ = get_the_line() str_ += "\n" str_ += "SUMMARY OF THIS PREDICTION\n" str_ += " Group pKa model-pKa ligand atom-type" return str_ def get_the_line(): """Draw the line-Johnny Cash would have been proud-or actually Aerosmith! NOTE - Johnny Cash walked the line. Returns: string """ str_ = "" str_ += ("-" * 104) return str_ def make_interaction_map(name, list_, interaction): """Print out an interaction map named 'name' of the groups in 'list' based on the function 'interaction' Args: list_: list of groups interaction: some sort of function Returns: string """ # return an empty string, if the list is empty if len(list_) == 0: return '' # for long list, use condensed formatting if len(list_) > 10: res = 'Condensed form:\n' for i, group1 in enumerate(list_): for group2 in list_[i:]: if interaction(group1, group2): res += 'Coupling: {0:>9s} - {1:>9s}\n'.format( group1.label, group2.label) return res # Name and map header res = '{0:s}\n{1:>12s}'.format(name, '') for group in list_: res += '{0:>9s} | '.format(group.label) # do the map for group1 in list_: res += '\n{0:<12s}'.format(group1.label) for group2 in list_: tag = '' if interaction(group1, group2): tag = ' X ' res += '{0:>10s}| '.format(tag) return res def write_pdb_for_atoms(atoms: List["Atom"], filename: _PathArg, make_conect_section=False): """Write out PDB file for atoms. Args: atoms: list of atoms filename: name of file make_conect_section: generate a CONECT PDB section """ out = open_file_for_writing(filename) for atom in atoms: out.write(atom.make_pdb_line()) if make_conect_section: for atom in atoms: out.write(atom.make_conect_line()) out.close() def get_bond_order(atom1, atom2): """Get the order of a bond between two atoms. Args: atom1: first atom in bond atom2: second atom in bond Returns: string with bond type """ type_ = '1' pi_electrons1 = atom1.num_pi_elec_2_3_bonds pi_electrons2 = atom2.num_pi_elec_2_3_bonds if '.ar' in atom1.sybyl_type: pi_electrons1 -= 1 if '.ar' in atom2.sybyl_type: pi_electrons2 -= 1 if pi_electrons1 > 0 and pi_electrons2 > 0: type_ = '{0:d}'.format(min(pi_electrons1, pi_electrons2)+1) if '.ar' in atom1.sybyl_type and '.ar' in atom2.sybyl_type: type_ = 'ar' return type_ def write_mol2_for_atoms(atoms, filename): """Write out MOL2 file for atoms. Args: atoms: list of atoms filename: name of file """ # TODO - header needs to be converted to format string header = '@MOLECULE\n\n{natom:d} {id:d}\nSMALL\nUSER_CHARGES\n' atoms_section = '@ATOM\n' for i, atom in enumerate(atoms): atoms_section += atom.make_mol2_line(i+1) bonds_section = '@BOND\n' id_ = 1 for i, atom1 in enumerate(atoms): for j, atom2 in enumerate(atoms, i+1): if atom1 in atom2.bonded_atoms: type_ = get_bond_order(atom1, atom2) bonds_section += '{0:>7d} {1:>7d} {2:>7d} {3:>7s}\n'.format( id_, i+1, j+1, type_) id_ += 1 substructure_section = '@SUBSTRUCTURE\n\n' if len(atoms) > 0: substructure_section = ( '@SUBSTRUCTURE\n{0:<7d} {1:>10s} {2:>7d}\n'.format( atoms[0].res_num, atoms[0].res_name, atoms[0].numb)) out = open_file_for_writing(filename) out.write(header.format(natom=len(atoms), id=id_-1)) out.write(atoms_section) out.write(bonds_section) out.write(substructure_section) out.close() propka-3.5.1/propka/parameters.py000066400000000000000000000521201454467047000170400ustar00rootroot00000000000000""" Configuration file parameters ============================= Holds parameters and settings that can be set in :file:`propka.cfg`. The file format consists of lines of ``keyword value [value ...]``, blank lines, and comment lines (introduced with ``#``). The module attributes below list the names and types of all key words in configuration file. """ import logging from dataclasses import dataclass, field from typing import Dict, List try: # New in version 3.10, deprecated since version 3.12 from typing import TypeAlias except ImportError: TypeAlias = "TypeAlias" # type: ignore _LOGGER = logging.getLogger(__name__) class squared_property: def __set_name__(self, owner, name: str): assert name.endswith("_squared") self._name_not_squared = name[:-len("_squared")] # removesuffix() def __get__(self, instance, owner=None) -> float: if instance is None: return self # type: ignore[return-value] return getattr(instance, self._name_not_squared)**2 def __set__(self, instance, value: float): setattr(instance, self._name_not_squared, value**0.5) _T_MATRIX: TypeAlias = "InteractionMatrix" _T_PAIR_WISE_MATRIX: TypeAlias = "PairwiseMatrix" _T_NUMBER_DICTIONARY = Dict[str, float] _T_LIST_DICTIONARY = Dict[str, list] _T_STRING_DICTIONARY = Dict[str, str] _T_STRING_LIST = List[str] _T_STRING = str _T_BOOL = bool @dataclass class Parameters: """PROPKA parameter class.""" # MATRICES interaction_matrix: _T_MATRIX = field( default_factory=lambda: InteractionMatrix("interaction_matrix")) # PAIR_WISE_MATRICES sidechain_cutoffs: _T_PAIR_WISE_MATRIX = field( default_factory=lambda: PairwiseMatrix("sidechain_cutoffs")) # NUMBER_DICTIONARIES VanDerWaalsVolume: _T_NUMBER_DICTIONARY = field(default_factory=dict) charge: _T_NUMBER_DICTIONARY = field(default_factory=dict) model_pkas: _T_NUMBER_DICTIONARY = field(default_factory=dict) ions: _T_NUMBER_DICTIONARY = field(default_factory=dict) valence_electrons: _T_NUMBER_DICTIONARY = field(default_factory=dict) custom_model_pkas: _T_NUMBER_DICTIONARY = field(default_factory=dict) # LIST_DICTIONARIES backbone_NH_hydrogen_bond: _T_LIST_DICTIONARY = field(default_factory=dict) backbone_CO_hydrogen_bond: _T_LIST_DICTIONARY = field(default_factory=dict) # STRING_DICTIONARIES protein_group_mapping: _T_STRING_DICTIONARY = field(default_factory=dict) # STRING_LISTS ignore_residues: _T_STRING_LIST = field(default_factory=list) angular_dependent_sidechain_interactions: _T_STRING_LIST = field(default_factory=list) acid_list: _T_STRING_LIST = field(default_factory=list) base_list: _T_STRING_LIST = field(default_factory=list) exclude_sidechain_interactions: _T_STRING_LIST = field(default_factory=list) backbone_reorganisation_list: _T_STRING_LIST = field(default_factory=list) write_out_order: _T_STRING_LIST = field(default_factory=list) # DISTANCES desolv_cutoff: float = 20.0 buried_cutoff: float = 15.0 coulomb_cutoff1: float = 4.0 coulomb_cutoff2: float = 10.0 # DISTANCES SQUARED desolv_cutoff_squared = squared_property() buried_cutoff_squared = squared_property() coulomb_cutoff1_squared = squared_property() coulomb_cutoff2_squared = squared_property() # STRINGS version: _T_STRING = "VersionA" output_file_tag: _T_STRING = "" ligand_typing: _T_STRING = "groups" pH: _T_STRING = "variable" reference: _T_STRING = "neutral" # PARAMETERS Nmin: int = 280 Nmax: int = 560 desolvationSurfaceScalingFactor: float = 0.25 desolvationPrefactor: float = -13.0 desolvationAllowance: float = 0.0 coulomb_diel: float = 80.0 # TODO - it would be nice to rename these; they're defined everywhere COO_HIS_exception: float = 1.60 OCO_HIS_exception: float = 1.60 CYS_HIS_exception: float = 1.60 CYS_CYS_exception: float = 3.60 min_ligand_model_pka: float = -10.0 max_ligand_model_pka: float = 20.0 # include_H_in_interactions: NoReturn = None coupling_max_number_of_bonds: int = 3 min_bond_distance_for_hydrogen_bonds: int = 4 # coupling_penalty: NoReturn = None shared_determinants: _T_BOOL = False common_charge_centre: _T_BOOL = False # hide_penalised_group: NoReturn = None remove_penalised_group: _T_BOOL = True max_intrinsic_pka_diff: float = 2.0 min_interaction_energy: float = 0.5 max_free_energy_diff: float = 1.0 min_swap_pka_shift: float = 1.0 min_pka: float = 0.0 max_pka: float = 10.0 sidechain_interaction: float = 0.85 def parse_line(self, line): """Parse parameter file line.""" # first, remove comments comment_pos = line.find('#') if comment_pos != -1: line = line[:comment_pos] # split the line into words words = line.split() if len(words) == 0: return # parse the words typeannotation = self.__annotations__.get(words[0]) if typeannotation is _T_NUMBER_DICTIONARY: self.parse_to_number_dictionary(words) elif typeannotation is _T_STRING_LIST: self.parse_to_string_list(words) elif typeannotation is _T_STRING: self.parse_string(words) elif typeannotation is _T_LIST_DICTIONARY: self.parse_to_list_dictionary(words) elif typeannotation is _T_MATRIX or typeannotation is _T_PAIR_WISE_MATRIX: self.parse_to_matrix(words) elif typeannotation is _T_STRING_DICTIONARY: self.parse_to_string_dictionary(words) else: self.parse_parameter(words) def parse_to_number_dictionary(self, words): """Parse field to number dictionary. Args: words: strings to parse. """ assert len(words) == 3, words dict_ = getattr(self, words[0]) key = words[1] value = words[2] dict_[key] = float(value) def parse_to_string_dictionary(self, words): """Parse field to string dictionary. Args: words: strings to parse """ assert len(words) == 3, words dict_ = getattr(self, words[0]) key = words[1] value = words[2] dict_[key] = value def parse_to_list_dictionary(self, words: List[str]): """Parse field to list dictionary. Args: words: strings to parse. """ assert len(words) > 2, words dict_ = getattr(self, words[0]) key = words[1] if key not in dict_: dict_[key] = [] for value in words[2:]: if isinstance(value, list): dict_[key].append([float(x) for x in value]) dict_[key].append(float(value)) def parse_to_string_list(self, words): """Parse field to string list. Args: words: strings to parse """ assert len(words) == 2, words list_ = getattr(self, words[0]) value = words[1] list_.append(value) def parse_to_matrix(self, words): """Parse field to matrix. Args: words: strings to parse """ matrix = getattr(self, words[0]) value = tuple(words[1:]) matrix.add(value) def parse_parameter(self, words): """Parse field to parameters. Args: words: strings to parse """ assert len(words) == 2, words value = float(words[1]) setattr(self, words[0], value) def parse_string(self, words): """Parse field to strings. Args: words: strings to parse """ assert len(words) == 2, words setattr(self, words[0], words[1]) def print_interaction_parameters(self): """Print interaction parameters.""" _LOGGER.info('--------------- Model pKa values ----------------------') for k in self.model_pkas: _LOGGER.info('{0:>3s} {1:8.2f}'.format(k, self.model_pkas[k])) _LOGGER.info('') _LOGGER.info('--------------- Interactions --------------------------') agroups = [ 'COO', 'HIS', 'CYS', 'TYR', 'SER', 'N+', 'LYS', 'AMD', 'ARG', 'TRP', 'ROH', 'CG', 'C2N', 'N30', 'N31', 'N32', 'N33', 'NAR', 'OCO', 'NP1', 'OH', 'O3', 'CL', 'F', 'NAM', 'N1', 'O2', 'OP', 'SH'] lgroups = [ 'CG', 'C2N', 'N30', 'N31', 'N32', 'N33', 'NAR', 'OCO', 'NP1', 'OH', 'O3', 'CL', 'F', 'NAM', 'N1', 'O2', 'OP', 'SH'] map_ = { 'CG': ['ARG'], 'C2N': ['ARG'], 'N30': ['N+', 'LYS'], 'N31': ['N+', 'LYS'], 'N32': ['N+', 'LYS'], 'N33': ['N+', 'LYS'], 'NAR': ['HIS'], 'OCO': ['COO'], 'OP': [], 'SH': ['CYS'], 'NP1': [], 'OH': ['ROH'], 'O3': [], 'CL': [], 'F': [], 'NAM': ['AMD'], 'N1': [], 'O2': []} for group1 in agroups: for group2 in lgroups: fmt = "{grp1:>3s} {grp2:>3s} {mat:1s} {val1:4} {val2:4}" interaction = fmt.format( grp1=group1, grp2=group2, mat=self.interaction_matrix[group1][group2], val1=self.sidechain_cutoffs.get_value(group1, group2)[0], val2=self.sidechain_cutoffs.get_value(group1, group2)[1]) map_interaction = '' if group2 in map_: for val in map_[group2]: fmt = ( "|{grp1:>3s} {grp2:>3s} {mat:1s} {val1:4} {val2:4}" ) map_interaction += fmt.format( group1, val, self.interaction_matrix[group1][val], self.sidechain_cutoffs.get_value(group1, val)[0], self.sidechain_cutoffs.get_value(group1, val)[1]) if (self.interaction_matrix[group1][val] != self.interaction_matrix[group1][group2]): map_interaction += '* ' if (self.sidechain_cutoffs.get_value(group1, val)[0] != self.sidechain_cutoffs.get_value( group1, group2)[0] or self.sidechain_cutoffs.get_value( group1, val)[1] != self.sidechain_cutoffs.get_value( group1, group2)[1]): map_interaction += '! ' else: map_interaction += ' ' if (len(map_[group2]) == 0 and (self.sidechain_cutoffs.get_value( group1, group2)[0] != 3 or self.sidechain_cutoffs.get_value( group1, group2)[1] != 4)): map_interaction += '? ' _LOGGER.info("%s %s", interaction, map_interaction) if group1 == group2: break _LOGGER.info('-') _LOGGER.info('--------------- Exceptions ----------------------------') _LOGGER.info('COO-HIS %s', self.COO_HIS_exception) _LOGGER.info('OCO-HIS %s', self.OCO_HIS_exception) _LOGGER.info('CYS-HIS %s', self.CYS_HIS_exception) _LOGGER.info('CYS-CYS %s', self.CYS_CYS_exception) _LOGGER.info('--------------- Mapping -------------------------------') _LOGGER.info(""" Titratable: CG ARG C2N ARG N30 N+/LYS N31 N+/LYS N32 N+/LYS N33 N+/LYS NAR HIS OCO COO OP TYR/SER? SH CYS Non-titratable: NP1 AMD? OH ROH O3 ? CL F NAM N1 O2 """) def print_interaction_parameters_latex(self): """Print interaction parameters in LaTeX format.""" # TODO - if these lists and dictionaries are the same as above, then # should be constants at the level of the module agroups = ['COO', 'HIS', 'CYS', 'TYR', 'SER', 'N+', 'LYS', 'AMD', 'ARG', 'TRP', 'ROH', 'CG', 'C2N', 'N30', 'N31', 'N32', 'N33', 'NAR', 'OCO', 'NP1', 'OH', 'O3', 'CL', 'F', 'NAM', 'N1', 'O2', 'OP', 'SH'] lgroups = ['CG', 'C2N', 'N30', 'N31', 'N32', 'N33', 'NAR', 'OCO', 'NP1', 'OH', 'O3', 'CL', 'F', 'NAM', 'N1', 'O2', 'OP', 'SH'] lines = [ "", "\\begin{{longtable}}{{lllll}}", ("\\caption{{Ligand interaction parameters. For interactions not " "listed, the default value of {0:s} is applied.}}").format( self.sidechain_cutoffs.default), "\\label{{tab:ligand_interaction_parameters}}\\\\", "\\toprule", "Group1 & Group2 & Interaction & c1 &c2 \\\\", "\\midrule", "\\endfirsthead", "", "\\multicolumn{{5}}{{l}}{\\emph{{continued from the previous " "page}}}\\\\", "\\toprule", "Group1 & Group2 & Interaction & c1 &c2 \\\\", "\\midrule", "\\endhead", "", "\\midrule", "\\multicolumn{{5}}{{r}}{\\emph{{continued on the next " "page}}}\\\\", "\\endfoot", "", "\\bottomrule", "\\endlastfoot", ""] str_ = "\n".join(lines) for group1 in agroups: for group2 in lgroups: if self.interaction_matrix[group1][group2] == '-': continue if (self.sidechain_cutoffs.get_value(group1, group2) == self.sidechain_cutoffs.default): continue fmt = ( "{grp1:>3s} & {grp2:>3s} & {mat:1s} & {val1:4} & " "{val2:4}\\\\ \n") str_ += fmt.format( group1, group2, self.interaction_matrix[group1][group2], self.sidechain_cutoffs.get_value(group1, group2)[0], self.sidechain_cutoffs.get_value(group1, group2)[1]) if group1 == group2: break str_ += ' \\end{{longtable}}\n' _LOGGER.info(str_) def print_interactions_latex(self): """Print interactions in LaTeX.""" # TODO - are these the same lists as above? Convert to module # constants. agroups = ['COO', 'HIS', 'CYS', 'TYR', 'SER', 'N+', 'LYS', 'AMD', 'ARG', 'TRP', 'ROH', 'CG', 'C2N', 'N30', 'N31', 'N32', 'N33', 'NAR', 'OCO', 'NP1', 'OH', 'O3', 'CL', 'F', 'NAM', 'N1', 'O2', 'OP', 'SH'] lines = [ "", "\\begin{{longtable}}{{{0:s}}}".format('l'*len(agroups)), ("\\caption{{Ligand interaction parameters. For interactions not " "listed, the default value of {0:s} is applied.}}").format( str(self.sidechain_cutoffs.default)), "\\label{{tab:ligand_interaction_parameters}}\\\\", "\\toprule", "Group1 & Group2 & Interaction & c1 &c2 \\\\", "\\midrule", "\\endfirsthead", "", "\\multicolumn{{5}}{{l}}{\\emph{{continued from the previous " "page}}}\\\\", "\\toprule", "Group1 & Group2 & Interaction & c1 &c2 \\\\", "\\midrule", "\\endhead", "", "\\midrule", "\\multicolumn{{5}}{{r}}{\\emph{{continued on the next " "page}}}\\\\", "\\endfoot", "", "\\bottomrule", "\\endlastfoot", "" ] str_ = "\n".join(lines) for group1 in agroups: for group2 in agroups: fmt = ( '{g1:>3s} & {g2:>3s} & {mat:1s} & {val1:>4s} & ' '{val2:>4s}\\\\ \n' ) str_ += fmt.format( group1, group2, self.interaction_matrix[group1][group2], str(self.sidechain_cutoffs.get_value(group1, group2)[0]), str(self.sidechain_cutoffs.get_value(group1, group2)[1])) if group1 == group2: break str_ += ' \\end{{longtable}}\n' _LOGGER.info(str_) class InteractionMatrix: """Interaction matrix class.""" def __init__(self, name): """Initialize with name of matrix. Args: name: name of interaction matrix """ self.name = name self.value = None self.ordered_keys = [] self.dictionary = {} def add(self, words): """Add values to matrix. Args: words: values to add """ new_group = words[0] self.ordered_keys.append(new_group) if new_group not in self.dictionary.keys(): self.dictionary[new_group] = {} for i, group in enumerate(self.ordered_keys): if len(words) > i+1: try: self.value = float(words[i+1]) except ValueError: self.value = words[i+1] self.dictionary[group][new_group] = self.value self.dictionary[new_group][group] = self.value def get_value(self, item1, item2): """Get specific matrix value. Args: item1: matrix row index item2: matrix column index Returns: matrix value or None """ try: return self.dictionary[item1][item2] except KeyError: return None def __getitem__(self, group): """Get specific group from matrix. Args: group: group to get """ if group not in self.dictionary.keys(): str_ = '{0:s} not found in interaction matrix {1:s}'.format( group, self.name) raise KeyError(str_) return self.dictionary[group] def keys(self): """Get keys from matrix. Returns: dictionary key list """ return self.dictionary.keys() def __str__(self): str_ = ' ' for key in self.ordered_keys: str_ += '{0:>3s} '.format(key) str_ += '\n' for key1 in self.ordered_keys: str_ += '{0:>3s} '.format(key1) for key2 in self.ordered_keys: str_ += '{0:>3s} '.format(self[key1][key2]) str_ += '\n' return str_ class PairwiseMatrix: """Pairwise interaction matrix class.""" def __init__(self, name): """Initialize pairwise matrix. Args: name: name of pairwise interaction """ self.name = name self.dictionary = {} self.default = [0.0, 0.0] def add(self, words): """Add information to the matrix. TODO - this function unnecessarily bundles arguments into a tuple Args: words: tuple with assignment information and value """ # assign the default value if len(words) == 3 and words[0] == 'default': self.default = [float(words[1]), float(words[2])] return # assign non-default values group1 = words[0] group2 = words[1] value = [float(words[2]), float(words[3])] self.insert(group1, group2, value) self.insert(group2, group1, value) def insert(self, key1, key2, value): """Insert value into matrix. Args: key1: first matrix key (row) key2: second matrix key (column) value: value to insert """ if key1 in self.dictionary and key2 in self.dictionary[key1]: if key1 != key2: str_ = ( 'Parameter value for {0:s}, {1:s} defined more ' 'than once'.format(key1, key2)) _LOGGER.warning(str_) if key1 not in self.dictionary: self.dictionary[key1] = {} self.dictionary[key1][key2] = value def get_value(self, item1, item2): """Get specified value from matrix. Args: item1: row index item2: column index Returns: matrix value (or default) """ try: return self.dictionary[item1][item2] except KeyError: return self.default def __getitem__(self, group): """Get item from matrix corresponding to specific group. Args: group: group to retrieve Returns: matrix information """ if group not in self.dictionary.keys(): str_ = '{0:s} not found in interaction matrix {1:s}'.format( group, self.name) raise KeyError(str_) return self.dictionary[group] def keys(self): """Get keys from matrix. Returns: dictionary key list """ return self.dictionary.keys() def __str__(self): str_ = '' for key1 in self.keys(): for key2 in self[key1].keys(): str_ += '{0:s} {1:s} {2:s}\n'.format( key1, key2, self[key1][key2]) return str_ propka-3.5.1/propka/propka.cfg000066400000000000000000000270751454467047000163130ustar00rootroot00000000000000# PropKa configuration file version VersionA # Model pKa values model_pkas C- 3.20 model_pkas ASP 3.80 model_pkas GLU 4.50 model_pkas HIS 6.50 model_pkas CYS 9.00 model_pkas TYR 10.00 model_pkas LYS 10.50 model_pkas ARG 12.50 #model_pkas SER 14.20 Jack Kyte: Structure in Protein Chemistry, 1995, Garland Publishing, Inc New York and London model_pkas N+ 8.00 model_pkas CG 11.50 model_pkas C2N 11.50 model_pkas N30 10.00 model_pkas N31 10.00 model_pkas N32 10.00 model_pkas N33 10.00 model_pkas NAR 5.00 model_pkas OCO 4.50 model_pkas SH 10.00 model_pkas OP 6.00 # Custom ligand pKa values # P. Acharya, P. Cheruku, S. Chatterjee, S. Acharya, and, J. Chattopadhyaya: # Measurement of Nucleobase pKa Values in Model Mononucleotides # Shows RNA-RNA Duplexes To Be More Stable than DNA-DNA Duplexes # Journal of the American Chemical Society 2004 126 (9), 2862-2869 # custom_model_pkas DA-N1 3.82 custom_model_pkas DA-N3 3.82 custom_model_pkas DA-N7 3.82 custom_model_pkas DA-OP1 1.00 custom_model_pkas DA-OP2 1.00 custom_model_pkas DG-N1 9.59 custom_model_pkas DG-N3 9.59 custom_model_pkas DG-N7 9.59 custom_model_pkas DG-OP1 1.00 custom_model_pkas DG-OP2 1.00 custom_model_pkas DC-N3 4.34 custom_model_pkas DC-OP1 1.00 custom_model_pkas DC-OP2 1.00 custom_model_pkas DT-N3 10.12 custom_model_pkas DT-OP1 1.00 custom_model_pkas DT-OP2 1.00 # protein group mapping protein_group_mapping ASP-CG COO protein_group_mapping GLU-CD COO protein_group_mapping HIS-CG HIS protein_group_mapping CYS-SG CYS protein_group_mapping TYR-OH TYR protein_group_mapping LYS-NZ LYS protein_group_mapping ARG-CZ ARG #protein_group_mapping SER-OG SER protein_group_mapping THR-OG1 ROH protein_group_mapping SER-OG ROH# protein_group_mapping ASN-CG AMD protein_group_mapping GLN-CD AMD protein_group_mapping TRP-NE1 TRP # matrix for propka interactions # 'N' non-iterative interaction # 'I' iterative interaction # '-' no interaction #CYS interaction_matrix CYS I#N+ interaction_matrix N+ N I#HIS interaction_matrix HIS I N I#LYS interaction_matrix LYS N N N I#AMD interaction_matrix AMD N - N - -#COO interaction_matrix COO I N I N N I#ARG interaction_matrix ARG N N N N - N I#TRP interaction_matrix TRP N - - - - N - -#ROH interaction_matrix ROH N - - - - N - - -#TYR interaction_matrix TYR N I I I N N N N N I#SER interaction_matrix SER N N N N N N I N N N I #CG interaction_matrix CG N N N N - N I - - N I I#C2N interaction_matrix C2N N N N N - N I - - N I I I#N30 interaction_matrix N30 N I N N - N N - - I N I I I#N31 interaction_matrix N31 N I N N - N N - - I N I I I I#N32 interaction_matrix N32 N I N N - N N - - I N I I I I I#N33 interaction_matrix N33 N I N N - N N - - I N I I I I I I#NAR interaction_matrix NAR I N I I N I N - - I N N N N N N N I#OCO interaction_matrix OCO I N I N N I N N N N N N N N N N N I I#NP1 interaction_matrix NP1 N - N - - N - - - N N - - - - - - N N -#OH interaction_matrix OH N - - - - N - - - N N - - - - - - - N - -#O3 interaction_matrix O3 N - N - - N - - - N N - - - - - - N N - - -#CL interaction_matrix CL N - N - - N - - - N N - - - - - - N N - - - -#F interaction_matrix F N - N - - N - - - N N - - - - - - N N - - - - -#NAM interaction_matrix NAM N - N - - N - - - N N - - - - - - N N - - - - - -#N1 interaction_matrix N1 N - N - - N - - - N N - - - - - - N N - - - - - - -#O2 interaction_matrix O2 N - N - - N - - - N N - - - - - - N N - - - - - - - -#OP interaction_matrix OP I N I N N I N N N N N N N N N N N I I N N N N N N N N I#SH interaction_matrix SH I N N N N N N N N N N I I I I I I N N N N N N N N N N N I # Cutoff values for side chain interactions # default value sidechain_cutoffs default 3.0 4.0 # COO sidechain_cutoffs COO COO 2.5 3.5 sidechain_cutoffs COO SER 2.65 3.65 sidechain_cutoffs COO ARG 1.85 2.85 sidechain_cutoffs COO LYS 2.85 3.85 sidechain_cutoffs COO HIS 2.0 3.0 sidechain_cutoffs COO AMD 2.0 3.0 sidechain_cutoffs COO TRP 2.0 3.0 sidechain_cutoffs COO ROH 2.65 3.65 sidechain_cutoffs COO TYR 2.65 3.65 sidechain_cutoffs COO N+ 2.85 3.85 sidechain_cutoffs COO CG 1.85 2.85 sidechain_cutoffs COO C2N 1.85 2.85 sidechain_cutoffs COO N30 2.85 3.85 sidechain_cutoffs COO N31 2.85 3.85 sidechain_cutoffs COO N32 2.85 3.85 sidechain_cutoffs COO N33 2.85 3.85 sidechain_cutoffs COO NAR 2.0 3.0 sidechain_cutoffs COO OCO 2.5 3.5 sidechain_cutoffs COO OH 2.65 3.65 sidechain_cutoffs COO NAM 2.0 3.0 # SER sidechain_cutoffs SER SER 3.5 4.5 sidechain_cutoffs SER ARG 2.5 4.0 sidechain_cutoffs SER HIS 2.0 3.0 sidechain_cutoffs SER AMD 2.5 3.5 sidechain_cutoffs SER CYS 3.5 4.5 sidechain_cutoffs SER TRP 2.5 3.5 sidechain_cutoffs SER ROH 3.5 4.5 sidechain_cutoffs SER CG 2.5 4.0 sidechain_cutoffs SER C2N 2.5 4.0 sidechain_cutoffs SER NAR 2.0 3.0 sidechain_cutoffs SER OH 3.5 4.5 sidechain_cutoffs SER SH 3.5 4.5 sidechain_cutoffs SER TYR 3.5 4.5 sidechain_cutoffs SER N+ 3.0 4.5 sidechain_cutoffs SER NAM 2.5 3.5 # ARG sidechain_cutoffs ARG CYS 2.5 4.0 sidechain_cutoffs ARG TYR 2.5 4.0 sidechain_cutoffs ARG OCO 1.85 2.85 sidechain_cutoffs ARG SH 2.5 4.0 # HIS sidechain_cutoffs HIS AMD 2.0 3.0 sidechain_cutoffs HIS TYR 2.0 3.0 sidechain_cutoffs HIS OCO 2.0 3.0 # CYS sidechain_cutoffs CYS CYS 3.0 5.0 sidechain_cutoffs CYS TRP 2.5 3.5 sidechain_cutoffs CYS ROH 3.5 4.5 sidechain_cutoffs CYS AMD 2.5 3.5 sidechain_cutoffs CYS TYR 3.5 4.5 sidechain_cutoffs CYS N+ 3.0 4.5 sidechain_cutoffs CYS CG 2.5 4.0 sidechain_cutoffs CYS C2N 2.5 4.0 sidechain_cutoffs CYS N30 3.0 4.5 sidechain_cutoffs CYS N31 3.0 4.5 sidechain_cutoffs CYS N32 3.0 4.5 sidechain_cutoffs CYS N33 3.0 4.5 sidechain_cutoffs CYS OH 3.5 4.5 sidechain_cutoffs CYS NAM 2.5 3.5 sidechain_cutoffs CYS SH 3.0 5.0 # TYR sidechain_cutoffs TYR TYR 3.5 4.5 sidechain_cutoffs TYR N+ 3.0 4.5 sidechain_cutoffs TYR AMD 2.5 3.5 sidechain_cutoffs TYR TRP 2.5 3.5 sidechain_cutoffs TYR ROH 3.5 4.5 sidechain_cutoffs TYR CG 2.5 4.0 sidechain_cutoffs TYR C2N 2.5 4.0 sidechain_cutoffs TYR OCO 2.65 3.65 sidechain_cutoffs TYR NAR 2.0 3.0 sidechain_cutoffs TYR OH 3.5 4.5 sidechain_cutoffs TYR NAM 2.5 3.5 sidechain_cutoffs TYR SH 3.5 4.5 # N+ sidechain_cutoffs N+ OCO 2.85 3.85 sidechain_cutoffs N+ SH 3.0 4.5 # LYS sidechain_cutoffs LYS OCO 2.85 3.85 # OCO sidechain_cutoffs OCO OCO 2.5 3.5 sidechain_cutoffs OCO TRP 2.0 3.0 sidechain_cutoffs OCO ROH 2.65 3.65 sidechain_cutoffs OCO AMD 2.0 3.0 sidechain_cutoffs OCO CG 1.85 2.85 sidechain_cutoffs OCO C2N 1.85 2.85 sidechain_cutoffs OCO N30 2.85 3.85 sidechain_cutoffs OCO N31 2.85 3.85 sidechain_cutoffs OCO N32 2.85 3.85 sidechain_cutoffs OCO N33 2.85 3.85 sidechain_cutoffs OCO NAR 2.0 3.0 sidechain_cutoffs OCO OH 2.65 3.65 sidechain_cutoffs OCO NAM 2.0 3.0 # NAR sidechain_cutoffs NAR AMD 2.0 3.0 # SH sidechain_cutoffs SH ROH 3.5 4.5 sidechain_cutoffs SH TRP 2.5 3.5 sidechain_cutoffs SH AMD 2.5 3.5 sidechain_cutoffs SH NAM 2.5 3.5 sidechain_cutoffs SH CG 2.5 4.0 sidechain_cutoffs SH C2N 2.5 4.0 sidechain_cutoffs SH OH 3.5 4.5 sidechain_cutoffs SH SH 3.0 5.0 # Maximal interaction energies for side chains sidechain_interaction 0.85 # Angular dependent sidechain interactions angular_dependent_sidechain_interactions HIS angular_dependent_sidechain_interactions ARG angular_dependent_sidechain_interactions AMD angular_dependent_sidechain_interactions TRP # exception interaction values COO_HIS_exception 1.60 OCO_HIS_exception 1.60 CYS_HIS_exception 1.60 CYS_CYS_exception 3.60 # Coulomb interaction parameters coulomb_cutoff1 4.0 coulomb_cutoff2 10.0 coulomb_diel 80.0 # Backbone hydrogen bond parameters backbone_NH_hydrogen_bond COO -0.85 2.00 3.00 #backbone_NH_hydrogen_bond C- -0.85 2.00 3.00 backbone_NH_hydrogen_bond CYS -0.85 3.00 4.00 backbone_NH_hydrogen_bond TYR -0.85 2.20 3.20 backbone_NH_hydrogen_bond OCO -0.85 2.00 3.50 backbone_NH_hydrogen_bond NAR -0.85 2.00 3.50 backbone_CO_hydrogen_bond HIS 0.85 2.00 3.00 backbone_CO_hydrogen_bond OCO 0.85 3.00 4.00 backbone_CO_hydrogen_bond CG 0.85 2.00 4.00 backbone_CO_hydrogen_bond C2N 0.85 2.00 4.00 backbone_CO_hydrogen_bond N30 0.85 2.00 4.00 backbone_CO_hydrogen_bond N31 0.85 2.00 4.00 backbone_CO_hydrogen_bond N32 0.85 2.00 4.00 backbone_CO_hydrogen_bond N33 0.85 2.00 4.00 backbone_CO_hydrogen_bond NAR 0.85 2.00 3.50 # Group charges charge COO -1 charge HIS +1 charge CYS -1 charge TYR -1 charge LYS +1 charge ARG +1 charge N+ +1 charge C- -1 charge OCO -1 charge SER -1 charge CG +1 charge C2N +1 charge N30 +1 charge N31 +1 charge N32 +1 charge N33 +1 charge NAR +1 charge SH -1 charge OP -1 # list of acids acid_list ASP acid_list GLU acid_list CYS acid_list TYR acid_list SER acid_list C- acid_list OCO acid_list OP acid_list SH # list of bases base_list ARG base_list LYS base_list HIS base_list N+ base_list CG base_list C2N base_list N30 base_list N31 base_list N32 base_list N33 base_list NAR # list of groups used in backbone reorganisation calculations backbone_reorganisation_list ASP backbone_reorganisation_list GLU # Residues that should be ignored ignore_residues HOH ignore_residues H2O ignore_residues HOH ignore_residues SO4 ignore_residues PO4 ignore_residues PEG ignore_residues EPE #ignore_residues NAG ignore_residues TRS # Relative Van der Waals volume parameters for the radial volume model # Radii adopted from Bondi, A. (1964). "Van der Waals Volumes and Radii". J. Phys. Chem. 68 (3): 441-51 VanDerWaalsVolume C 1.40 # radius: 1.70, volume: 20.58 all 'C' and 'CA' atoms VanDerWaalsVolume C4 2.64 # 38.79 hydrodphobic carbon atoms + unidentified atoms VanDerWaalsVolume N 1.06 # radius: 1.55, volume: 15.60 all nitrogen atoms VanDerWaalsVolume O 1.00 # radius: 1.52, volume: 14.71 all oxygen atoms VanDerWaalsVolume S 1.66 # radius: 1.80, volume: 24.43 all sulphur atoms VanDerWaalsVolume F 0.90 # raidus: 1.47, volume: 13.30 for fluorine VanDerWaalsVolume Cl 1.53 # radius: 1.75, volume: 22.44 for chlorine VanDerWaalsVolume P 1.66 # radius: 1.80, volume: 24.42 for phosphorus # Other desolvation parameters desolvationSurfaceScalingFactor 0.25 desolvationPrefactor -13.0 desolvationAllowance 0.0 desolv_cutoff 20.0 buried_cutoff 15.0 Nmin 280 Nmax 560 # Ligand groups ligand_typing groups min_bond_distance_for_hydrogen_bonds 4 # covalent coupling coupling_max_number_of_bonds 3 shared_determinants 0 common_charge_centre 0 remove_penalised_group 1 # non-covalent coupling max_intrinsic_pka_diff 2.0 min_interaction_energy 0.5 max_free_energy_diff 1.0 min_swap_pka_shift 1.0 min_pka 0.0 max_pka 10.0 pH variable reference neutral # ions ions 1P 1 # generic charged atoms ions 2P 2 ions 1N -1 ions 2N -2 ions MG 2 #Magnesium Ion ions CA 2 #Calcium Ion ions ZN 2 #Zinc Ion ions NA 1 #Sodium Ion ions CL -1 #Chloride Ion ions MN 2 #Manganese (ii) Ion ions K 1 #Potassium Ion ions CD 2 #Cadmium Ion ions FE 3 #Fe (iii) Ion ions SR 2 #Strontium Ion ions CU 2 #Copper (ii) Ion ions IOD -1 #Iodide Ion ions HG 2 #Mercury (ii) Ion ions BR -1 #Bromide Ion ions CO 2 #Cobalt (ii) Ion ions NI 2 #Nickel (ii) Ion ions FE2 2 #Fe (ii) Ion # write out order of residues write_out_order ASP write_out_order GLU write_out_order C- write_out_order HIS write_out_order CYS write_out_order TYR write_out_order LYS write_out_order ARG write_out_order SER write_out_order N+ write_out_order CG write_out_order C2N write_out_order N30 write_out_order N31 write_out_order N32 write_out_order N33 write_out_order NAR write_out_order OCO write_out_order SH write_out_order OP propka-3.5.1/propka/protein_bonds.json000066400000000000000000000050221454467047000200620ustar00rootroot00000000000000{ "CYS": { "CB": [ "CA", "SG" ], "CA": [ "CB" ], "SG": [ "CB", "SG" ] }, "GLN": { "CB": [ "CA", "CG" ], "CA": [ "CB" ], "CG": [ "CB", "CD" ], "CD": [ "CG", "OE1", "NE2" ], "NE2": [ "CD" ], "OE1": [ "CD" ] }, "HIS": { "CD2": [ "CG", "NE2" ], "CB": [ "CA", "CG" ], "CA": [ "CB" ], "CG": [ "CB", "ND1", "CD2" ], "CE1": [ "ND1", "NE2" ], "ND1": [ "CG", "CE1" ], "NE2": [ "CD2", "CE1" ] }, "ASN": { "CB": [ "CA", "CG" ], "CA": [ "CB" ], "ND2": [ "CG" ], "CG": [ "CB", "OD1", "ND2" ], "OD1": [ "CG" ] }, "VAL": { "CG1": [ "CB" ], "CB": [ "CA", "CG1", "CG2" ], "CA": [ "CB" ], "CG2": [ "CB" ] }, "LYS": { "CB": [ "CA", "CG" ], "CA": [ "CB" ], "CG": [ "CB", "CD" ], "CE": [ "CD", "NZ" ], "CD": [ "CG", "CE" ], "NZ": [ "CE" ] }, "ILE": { "CG1": [ "CB", "CD1" ], "CB": [ "CA", "CG1", "CG2" ], "CA": [ "CB" ], "CG2": [ "CB" ], "CD1": [ "CG1" ] }, "PRO": { "CB": [ "CA", "CG" ], "CA": [ "CB" ], "CD": [ "N", "CG" ], "CG": [ "CB", "CD" ], "N": [ "CD" ] }, "THR": { "CB": [ "CA", "OG1", "CG2" ], "CA": [ "CB" ], "CG2": [ "CB" ], "OG1": [ "CB" ] }, "PHE": { "CD2": [ "CG", "CE2" ], "CB": [ "CA", "CG" ], "CA": [ "CB" ], "CG": [ "CB", "CD1", "CD2" ], "CZ": [ "CE1", "CE2" ], "CD1": [ "CG", "CE1" ], "CE1": [ "CD1", "CZ" ], "CE2": [ "CD2", "CZ" ] }, "ALA": { "CB": [ "CA" ], "CA": [ "CB" ] }, "MET": { "CB": [ "CA", "CG" ], "CA": [ "CB" ], "CG": [ "CB", "SD" ], "CE": [ "SD" ], "SD": [ "CG", "CE" ] }, "ASP": { "CB": [ "CA", "CG" ], "CA": [ "CB" ], "CG": [ "CB", "OD1", "OD2" ], "OD2": [ "CG" ], "OD1": [ "CG" ] }, "LEU": { "CB": [ "CA", "CG" ], "CA": [ "CB" ], "CG": [ "CB", "CD1", "CD2" ], "CD1": [ "CG" ], "CD2": [ "CG" ] }, "ARG": { "CB": [ "CA", "CG" ], "CA": [ "CB" ], "CG": [ "CB", "CD" ], "NE": [ "CD", "CZ" ], "CD": [ "CG", "NE" ], "CZ": [ "NE", "NH1", "NH2" ], "NH1": [ "CZ" ], "NH2": [ "CZ" ] }, "TRP": { "CZ2": [ "CE2", "CH2" ], "CB": [ "CA", "CG" ], "CA": [ "CB" ], "CG": [ "CB", "CD1", "CD2" ], "CH2": [ "CZ2", "CZ3" ], "CE2": [ "CD2", "NE1", "CZ2" ], "CE3": [ "CD2", "CZ3" ], "CD1": [ "CG", "NE1" ], "CD2": [ "CG", "CE2", "CE3" ], "CZ3": [ "CE3", "CH2" ], "NE1": [ "CD1", "CE2" ] }, "GLU": { "OE2": [ "CD" ], "CA": [ "CB" ], "CG": [ "CB", "CD" ], "CD": [ "CG", "OE1", "OE2" ], "CB": [ "CA", "CG" ], "OE1": [ "CD" ] }, "TYR": { "CD2": [ "CG", "CE2" ], "OH": [ "CZ" ], "CB": [ "CA", "CG" ], "CA": [ "CB" ], "CG": [ "CB", "CD1", "CD2" ], "CZ": [ "CE1", "CE2", "OH" ], "CD1": [ "CG", "CE1" ], "CE1": [ "CD1", "CZ" ], "CE2": [ "CD2", "CZ" ] }, "SER": { "OG": [ "CB" ], "CB": [ "CA", "OG" ], "CA": [ "CB" ] } }propka-3.5.1/propka/protonate.py000066400000000000000000000414431454467047000167160ustar00rootroot00000000000000""" Protonate a structure ===================== The :class:`Protonate` processes a :class:`propka.molecular_container.MolecularContainer` and adds protons. """ import logging import math from typing import Iterable, TYPE_CHECKING import propka.bonds import propka.atom from propka.atom import Atom from propka.vector_algebra import rotate_vector_around_an_axis, Vector if TYPE_CHECKING: from propka.molecular_container import MolecularContainer _LOGGER = logging.getLogger(__name__) class Protonate: """ Protonates atoms using VSEPR theory """ def __init__(self, verbose=False): """Initialize with flag for verbosity Args: verbose: True for verbose output """ self.verbose = verbose self.valence_electrons = { "H": 1, "He": 2, "Li": 1, "Be": 2, "B": 3, "C": 4, "N": 5, "O": 6, "F": 7, "Ne": 8, "Na": 1, "Mg": 2, "Al": 3, "Si": 4, "P": 5, "S": 6, "Cl": 7, "Ar": 8, "K": 1, "Ca": 2, "Sc": 2, "Ti": 2, "V": 2, "Cr": 1, "Mn": 2, "Fe": 2, "Co": 2, "Ni": 2, "Cu": 1, "Zn": 2, "Ga": 3, "Ge": 4, "As": 5, "Se": 6, "Br": 7, "Kr": 8, "Rb": 1, "Sr": 2, "Y": 2, "Zr": 2, "Nb": 1, "Mo": 1, "Tc": 2, "Ru": 1, "Rh": 1, "Pd": 8, "Ag": 1, "Cd": 2, "In": 3, "Sn": 4, "Sb": 5, "Te": 6, "I": 7, "Xe": 8, "Cs": 1, "Ba": 2, "La": 2, "Ce": 2, "Pr": 2, "Nd": 2, "Pm": 2, "Sm": 2, "Eu": 2, "Gd": 2, "Tb": 2, "Dy": 2, "Ho": 2, "Er": 2, "Tm": 2, "Yb": 2, "Lu": 2, "Hf": 2, "Ta": 2, "W": 2, "Re": 2, "Os": 2, "Ir": 2, "Pt": 1, "Au": 1, "Hg": 2, "Tl": 3, "Pb": 4, "Bi": 5, "Po": 6, "At": 7, "Rn": 8, "Fr": 1, "Ra": 2, "Ac": 2, "Th": 2, "Pa": 2, "U": 2, "Np": 2, "Pu": 2, "Am": 2, "Cm": 2, "Bk": 2, "Cf": 2, "Es": 2, "Fm": 2, "Md": 2, "No": 2, "Lr": 3, "Rf": 2, "Db": 2, "Sg": 2, "Bh": 2, "Hs": 2, "Mt": 2, "Ds": 2, "Rg": 2, "Cn": 2, "Nh": 3, "Fl": 4, "Mc": 5, "Lv": 6, "Ts": 7, "Og": 8, "Uue": 1 } # TODO - consider putting charges in a configuration file self.standard_charges = { 'ARG-NH1': 1.0, 'ASP-OD2': -1.0, 'GLU-OE2': -1.0, 'HIS-ND1': 1.0, 'LYS-NZ': 1.0, 'N+': 1.0, 'C-': -1.0} self.sybyl_charges = { 'N.pl3': 1, 'N.3': 1, 'N.4': 1, 'N.ar': 1, 'O.co2-': 1} # TODO - consider putting bond lengths in a configuration file self.bond_lengths = { 'C': 1.09, 'N': 1.01, 'O': 0.96, 'F': 0.92, 'Cl': 1.27, 'Br': 1.41, 'I': 1.61, 'S': 1.35} self.protonation_methods = {4: self.tetrahedral, 3: self.trigonal} def protonate(self, molecules: "MolecularContainer"): """Protonate all atoms in the molecular container. Args: molecules: molecular containers """ _LOGGER.debug('----- Protonation started -----') # Remove all currently present hydrogen atoms self.remove_all_hydrogen_atoms(molecules) # protonate all atoms for name in molecules.conformation_names: non_h_atoms = (molecules.conformations[name] .get_non_hydrogen_atoms()) for atom in non_h_atoms: self.protonate_atom(atom) @staticmethod def remove_all_hydrogen_atoms(molecular_container: "MolecularContainer"): """Remove all hydrogen atoms from molecule. Args: molecular_container: molecule to remove hydrogens from """ for name in molecular_container.conformation_names: molecular_container.conformations[name].atoms = ( molecular_container.conformations[name] .get_non_hydrogen_atoms()) def set_charge(self, atom: Atom): """Set charge for atom. Args: atom: atom to be charged """ # atom is a protein atom if atom.type == 'atom': key = '{0:3s}-{1:s}'.format(atom.res_name, atom.name) if atom.terminal: _LOGGER.debug("%s", atom.terminal) key = atom.terminal if key in self.standard_charges: atom.charge = self.standard_charges[key] _LOGGER.debug('Charge %s %s', atom, atom.charge) atom.charge_set = True # atom is a ligand atom elif atom.type == 'hetatm': if atom.sybyl_type in self.sybyl_charges: atom.charge = self.sybyl_charges[atom.sybyl_type] atom.sybyl_type = atom.sybyl_type.replace('-', '') atom.charge_set = True def protonate_atom(self, atom: Atom): """Protonate an atom. Args: atom: atom to be protonated """ if atom.is_protonated: return if atom.element == 'H': return self.set_charge(atom) self.set_number_of_protons_to_add(atom) self.set_steric_number_and_lone_pairs(atom) self.add_protons(atom) atom.is_protonated = True @staticmethod def set_proton_names(heavy_atoms: Iterable[Atom]): """Set names for protons. Args: heavy_atoms: list of heavy atoms with protons to be named """ for heavy_atom in heavy_atoms: i = 1 for bonded in heavy_atom.bonded_atoms: if bonded.element == 'H': bonded.name += str(i) i += 1 def set_number_of_protons_to_add(self, atom: Atom): """Set the number of protons to add to this atom. Args: atom: atom for calculation """ _LOGGER.debug('*'*10) _LOGGER.debug('Setting number of protons to add for %s', atom) atom.number_of_protons_to_add = 8 _LOGGER.debug(" 8") if atom.element not in self.valence_electrons: _LOGGER.warning( f'Unknown valence electron for element {atom.element}') self.valence_electrons[atom.element] = 4 atom.number_of_protons_to_add -= self.valence_electrons[atom.element] _LOGGER.debug('Valence electrons: {0:>4d}'.format( -self.valence_electrons[atom.element])) atom.number_of_protons_to_add -= len(atom.bonded_atoms) _LOGGER.debug( 'Number of bonds: {0:>4d}'.format(-len(atom.bonded_atoms)) ) atom.number_of_protons_to_add -= atom.num_pi_elec_2_3_bonds _LOGGER.debug( 'Pi electrons: {0:>4d}'.format(-atom.num_pi_elec_2_3_bonds) ) atom.number_of_protons_to_add += int(atom.charge) _LOGGER.debug('Charge: {0:>4.1f}'.format(atom.charge)) _LOGGER.debug('-'*10) _LOGGER.debug(atom.number_of_protons_to_add) def set_steric_number_and_lone_pairs(self, atom: Atom): """Set steric number and lone pairs for atom. Args: atom: atom for calculation """ # If we already did this, there is no reason to do it again if atom.steric_num_lone_pairs_set: return _LOGGER.debug('='*10) _LOGGER.debug('Setting steric number and lone pairs for %s', atom) atom.steric_number = 0 if atom.element not in self.valence_electrons: self.valence_electrons[atom.element] = 4 _LOGGER.warning( f"Not found valence for element {atom.element}, use 4") _LOGGER.debug('{0:>65s}: {1:>4d}'.format( 'Valence electrons', self.valence_electrons[atom.element])) atom.steric_number += self.valence_electrons[atom.element] _LOGGER.debug('{0:>65s}: {1:>4d}'.format( 'Number of bonds', len(atom.bonded_atoms))) atom.steric_number += len(atom.bonded_atoms) _LOGGER.debug('{0:>65s}: {1:>4d}'.format( 'Number of hydrogen atoms to add', atom.number_of_protons_to_add)) atom.steric_number += atom.number_of_protons_to_add _LOGGER.debug('{0:>65s}: {1:>4d}'.format( 'Number of pi-electrons in double and triple bonds(-)', atom.num_pi_elec_2_3_bonds)) atom.steric_number -= atom.num_pi_elec_2_3_bonds _LOGGER.debug('{0:>65s}: {1:>4d}'.format( 'Number of pi-electrons in conjugated double and triple bonds(-)', atom.num_pi_elec_conj_2_3_bonds)) atom.steric_number -= atom.num_pi_elec_conj_2_3_bonds _LOGGER.debug('{0:>65s}: {1:>4d}'.format( 'Number of donated co-ordinated bonds', 0)) atom.steric_number += 0 _LOGGER.debug('{0:>65s}: {1:>4.1f}'.format( 'Charge(-)', atom.charge)) atom.steric_number = math.floor((atom.steric_number - atom.charge) / 2) atom.number_of_lone_pairs = ( atom.steric_number - len(atom.bonded_atoms) - atom.number_of_protons_to_add ) _LOGGER.debug('-'*70) _LOGGER.debug('{0:>65s}: {1:>4d}'.format( 'Steric number', atom.steric_number)) _LOGGER.debug('{0:>65s}: {1:>4d}'.format( 'Number of lone pairs', atom.number_of_lone_pairs)) atom.steric_num_lone_pairs_set = True def add_protons(self, atom: Atom): """Add protons to atom. Args: atom: atom for calculation """ # decide which method to use _LOGGER.debug('PROTONATING %s', atom) if atom.steric_number in list(self.protonation_methods.keys()): self.protonation_methods[atom.steric_number](atom) else: _LOGGER.warning( 'Do not have a method for protonating %s %s', atom, '(steric number: {0:d})'.format(atom.steric_number) ) def trigonal(self, atom: Atom): """Add hydrogens in trigonal geometry. Args: atom: atom to protonate """ _LOGGER.debug( 'TRIGONAL - {0:d} bonded atoms'.format(len(atom.bonded_atoms)) ) rot_angle = math.radians(120.0) cvec = Vector(atom1=atom) # 0 bonds if len(atom.bonded_atoms) == 0: pass # 1 bond if len(atom.bonded_atoms) == 1 and atom.number_of_protons_to_add > 0: # Add another atom with the right angle to the first one avec = Vector(atom1=atom, atom2=atom.bonded_atoms[0]) # use plane of bonded trigonal atom - e.g. arg self.set_steric_number_and_lone_pairs(atom.bonded_atoms[0]) if (atom.bonded_atoms[0].steric_number == 3 and len(atom.bonded_atoms[0].bonded_atoms) > 1): # use other atoms bonded to the neighbour to establish the # plane, if possible other_atom_indices = [] for i, bonded_atom in enumerate( atom.bonded_atoms[0].bonded_atoms): if bonded_atom != atom: other_atom_indices.append(i) vec1 = Vector(atom1=atom, atom2=atom.bonded_atoms[0]) vec2 = Vector(atom1=atom.bonded_atoms[0], atom2=atom.bonded_atoms[0] .bonded_atoms[other_atom_indices[0]]) axis = vec1.cross(vec2) # this is a trick to make sure that the order of atoms doesn't # influence the final postions of added protons if len(other_atom_indices) > 1: vec3 = Vector(atom1=atom.bonded_atoms[0], atom2=atom.bonded_atoms[0] .bonded_atoms[other_atom_indices[1]]) axis2 = vec1.cross(vec3) if axis.dot(axis2) > 0: axis = axis+axis2 else: axis = axis-axis2 else: axis = avec.orthogonal() avec = rotate_vector_around_an_axis(rot_angle, axis, avec) avec = self.set_bond_distance(avec, atom.element) self.add_proton(atom, cvec+avec) # 2 bonds if len(atom.bonded_atoms) == 2 and atom.number_of_protons_to_add > 0: # Add another atom with the right angle to the first two avec1 = Vector(atom1=atom, atom2=atom.bonded_atoms[0]).rescale(1.0) avec2 = Vector(atom1=atom, atom2=atom.bonded_atoms[1]).rescale(1.0) new_a = -avec1 - avec2 new_a = self.set_bond_distance(new_a, atom.element) self.add_proton(atom, cvec+new_a) def tetrahedral(self, atom: Atom): """Protonate atom in tetrahedral geometry. Args: atom: atom to protonate. """ _LOGGER.debug( 'TETRAHEDRAL - {0:d} bonded atoms'.format(len(atom.bonded_atoms))) # TODO - might be good to move tetrahedral angle to constant rot_angle = math.radians(109.5) cvec = Vector(atom1=atom) # 0 bonds if len(atom.bonded_atoms) == 0: pass # 1 bond if len(atom.bonded_atoms) == 1 and atom.number_of_protons_to_add > 0: # Add another atom with the right angle to the first one avec = Vector(atom1=atom, atom2=atom.bonded_atoms[0]) axis = avec.orthogonal() avec = rotate_vector_around_an_axis(rot_angle, axis, avec) avec = self.set_bond_distance(avec, atom.element) self.add_proton(atom, cvec+avec) # 2 bonds if len(atom.bonded_atoms) == 2 and atom.number_of_protons_to_add > 0: # Add another atom with the right angle to the first two avec1 = Vector(atom1=atom, atom2=atom.bonded_atoms[0]).rescale(1.0) avec2 = Vector(atom1=atom, atom2=atom.bonded_atoms[1]).rescale(1.0) axis = avec1 + avec2 new_a = rotate_vector_around_an_axis(math.radians(90), axis, -avec1) new_a = self.set_bond_distance(new_a, atom.element) self.add_proton(atom, cvec+new_a) # 3 bonds if len(atom.bonded_atoms) == 3 and atom.number_of_protons_to_add > 0: avec1 = Vector(atom1=atom, atom2=atom.bonded_atoms[0]).rescale(1.0) avec2 = Vector(atom1=atom, atom2=atom.bonded_atoms[1]).rescale(1.0) avec3 = Vector(atom1=atom, atom2=atom.bonded_atoms[2]).rescale(1.0) new_a = -avec1-avec2-avec3 new_a = self.set_bond_distance(new_a, atom.element) self.add_proton(atom, cvec+new_a) @staticmethod def add_proton(atom: Atom, position: Vector): """Add a proton to an atom at a specific position. Args: atom: atom to protonate position: position for proton """ assert atom.conformation_container is not None # Create the new proton new_h = propka.atom.Atom() new_h.set_property( numb=None, name='H{0:s}'.format(atom.name[1:]), res_name=atom.res_name, chain_id=atom.chain_id, res_num=atom.res_num, x=round(position.x, 3), # round of to three decimal points to # avoid round-off differences in input # file y=round(position.y, 3), z=round(position.z, 3), occ=None, beta=None) new_h.element = 'H' new_h.type = atom.type new_h.bonded_atoms = [atom] new_h.charge = 0 new_h.steric_number = 0 new_h.number_of_lone_pairs = 0 new_h.number_of_protons_to_add = 0 new_h.num_pi_elec_2_3_bonds = 0 atom.bonded_atoms.append(new_h) atom.number_of_protons_to_add -= 1 atom.conformation_container.add_atom(new_h) # update names of all protons on this atom new_h.residue_label = "{0:<3s}{1:>4d}{2:>2s}".format( new_h.name, new_h.res_num, new_h.chain_id) no_protons = atom.count_bonded_elements('H') if no_protons > 1: i = 1 for proton in atom.get_bonded_elements('H'): proton.name = 'H{0:s}{1:d}'.format( atom.name[1:], i) proton.residue_label = "{0:<3s}{1:>4d}{2:>2s}".format( proton.name, proton.res_num, proton.chain_id) i += 1 _LOGGER.debug('added %s %s %s', new_h, 'to', atom) def set_bond_distance(self, bvec: Vector, element: str) -> Vector: """Set bond distance between atom and element. Args: bvec: bond vector element: bonded element Returns: scaled bond vector """ dist = 1.0 if element in list(self.bond_lengths.keys()): dist = self.bond_lengths[element] else: str_ = ( 'Bond length for {0:s} not found, using the standard value ' 'of {1:f}'.format(element, dist)) _LOGGER.warning(str_) bvec = bvec.rescale(dist) return bvec propka-3.5.1/propka/py.typed000066400000000000000000000000001454467047000160100ustar00rootroot00000000000000propka-3.5.1/propka/run.py000066400000000000000000000121141454467047000155000ustar00rootroot00000000000000""" Script functionality ==================== The :mod:`run` module provides a high-level interface to PROPKA 3. The :program:`propka3` script consists of the :func:`main` function. If similar functionality is desired from a Python script (without having to call the :program:`propka` script itself) then the :func:`single` function can be used instead. """ import logging import sys from typing import IO, Iterable, Optional from propka.lib import loadOptions from propka.input import read_parameter_file, read_molecule_file from propka.parameters import Parameters from propka.molecular_container import MolecularContainer from propka.output import _PathArg _LOGGER = logging.getLogger(__name__) def main(optargs=None): """Read in structure files, calculate pKa values, and print pKa files. .. versionchanged:: 3.4.0 Removed ability to write out PROPKA input files. """ # loading options, flags and arguments logger = logging.getLogger("") stdout_handler = logging.StreamHandler(sys.stdout) stdout_handler.setFormatter(logging.Formatter("%(message)s")) logger.addHandler(stdout_handler) optargs = optargs if optargs is not None else [] options = loadOptions(*optargs) pdbfiles = options.filenames parameters = read_parameter_file(options.parameters, Parameters()) for pdbfile in pdbfiles: my_molecule = MolecularContainer(parameters, options) my_molecule = read_molecule_file(pdbfile, my_molecule) my_molecule.calculate_pka() my_molecule.write_pka() def single(filename: _PathArg, optargs: Iterable[str] = (), stream: Optional[IO[str]] = None, write_pka: bool = True): """Run a single PROPKA calculation using ``filename`` as input. Args: filename (str): name of input file. If filestream is not passed via ``stream``, should be a path to the file to be read. optargs (tuple): Optional, commandline options for propka. Extra files passed via ``optargs`` will be ignored, see Notes. stream : optional filestream handle. If ``None``, then ``filename`` will be used as path to input file for reading. write_pka (bool): Controls if the pKa file should be writen to disk. Returns: :class:`~propka.molecular_container.MolecularContainer` object. Examples: Given an input file "protein.pdb", run the equivalent of ``propka3 --mutation=N25R/N181D -v --pH=7.2 protein.pdb`` as:: propka.run.single("protein.pdb", optargs=["--mutation=N25R/N181D", "-v", "--pH=7.2"]) By default, a pKa file will be written. However in some cases one may wish to not output this file and just have access to the :class:`~propka.molecular_container.MolecularContainer` object. If so, then pass ``False`` to ``write_pka``:: mol = propka.run.single("protein.pdb", write_pka=False) In some cases, one may also want to pass a file-like (e.g. :class:`io.StringIO`) object instead of a file path as a string. In these cases the file-like object should be passed to the ``stream`` argument and a string indicating the file type in the ``filename`` argument; this string only has to look like a valid file name, it does not need to exist because the data are actually read from ``stream``. This approach is necessary because file-like objects do not usually have names, and propka uses the ``filename`` argument to determine the input file type, and assigns the file name for the :class:`~propka.molecular_container.MolecularContainer` object:: mol = propka.run.single('input.pdb', stream=string_io_file) In this case, a PDB file-like object was passed as `string_io_file`. The resultant pKa file will be written out as `input.pka`. Notes: * Only a single input structure file will be processed, defined by ``filename`` (and ``stream`` if passing a file-like object). Any additional files passed via the `-f` or `--file` flag to optargs will be ignored. .. seealso:: :func:`propka.input.read_molecule_file` .. versionchanged:: 3.4.0 Removed ability to write out PROPKA input files. """ filename = str(filename) # Deal with input optarg options optargs = tuple(optargs) optargs += (filename,) options = loadOptions(optargs) parameters = read_parameter_file(options.parameters, Parameters()) # Only filename present should be the one passed via the arguments # Anything else will probably have been passed using optargs' `-f` flag. ignored_list = [i for i in options.filenames if i != filename] if ignored_list: _LOGGER.warning(f"Ignoring extra filenames passed: {ignored_list}") options.filenames = [filename] my_molecule = MolecularContainer(parameters, options) my_molecule = read_molecule_file(filename, my_molecule, stream=stream) my_molecule.calculate_pka() # write outputs if write_pka: my_molecule.write_pka() return my_molecule propka-3.5.1/propka/vector_algebra.py000066400000000000000000000207031454467047000176560ustar00rootroot00000000000000""" Vector calculations =================== Vector algebra for PROPKA. """ import logging import math from typing import Optional, Protocol, overload import warnings _LOGGER = logging.getLogger(__name__) class _XYZ(Protocol): """ Protocol for types which have x/y/z attributes, like Vector or Atom. """ x: float y: float z: float class Vector: """Vector""" x: float y: float z: float def __init__(self, xi: float = 0.0, yi: float = 0.0, zi: float = 0.0, atom1: Optional[_XYZ] = None, atom2: Optional[_XYZ] = None): """Initialize vector. Args: xi: default x-coordinate yi: default y-coordinate zi: default z-coordinate atom1: atom center used to define default coordinate atom2: two atom centers used to define vector """ self.x = xi self.y = yi self.z = zi if atom1: # make vector pointing to atom1 self.x = atom1.x self.y = atom1.y self.z = atom1.z if atom2: # make inter-atomic vector (atom1 -> atom2) self.x = atom2.x - self.x self.y = atom2.y - self.y self.z = atom2.z - self.z def __add__(self, other: _XYZ): return Vector(self.x + other.x, self.y + other.y, self.z + other.z) def __sub__(self, other: _XYZ): return Vector(self.x - other.x, self.y - other.y, self.z - other.z) def dot(self, other: _XYZ) -> float: return self.x * other.x + self.y * other.y + self.z * other.z @overload def __mul__(self, other: "Vector") -> float: ... @overload def __mul__(self, other: "Matrix4x4") -> "Vector": ... @overload def __mul__(self, other: float) -> "Vector": ... def __mul__(self, other): """Dot product, scalar and matrix multiplication.""" if isinstance(other, Vector): warnings.warn("Use Vector.dot() instead of operator.mul()", DeprecationWarning, stacklevel=2) return self.dot(other) if isinstance(other, Matrix4x4): warnings.warn("Use M @ v (operator.matmul()) instead of M * v (operator.mul())", DeprecationWarning, stacklevel=2) return other @ self if isinstance(other, (int, float)): return Vector(self.x * other, self.y * other, self.z * other) raise TypeError(f'{type(other)} not supported') def __rmul__(self, other): return self.__mul__(other) def __pow__(self, other: _XYZ): warnings.warn("Use Vector.cross() instead of operator.pow()", DeprecationWarning, stacklevel=2) return self.cross(other) def cross(self, other: _XYZ): """Cross product.""" return Vector(self.y * other.z - self.z * other.y, self.z * other.x - self.x * other.z, self.x * other.y - self.y * other.x) def __neg__(self): res = Vector(xi=-self.x, yi=-self.y, zi=-self.z) return res def sq_length(self): """Return vector squared-length""" return self.x * self.x + self.y * self.y + self.z * self.z def length(self) -> float: """Return vector length.""" return math.sqrt(self.sq_length()) def __str__(self): return '{0:>10.4f} {1:>10.4f} {2:>10.4f}'.format( self.x, self.y, self.z) def __repr__(self): return '' def orthogonal(self): """ Returns a vector orthogonal to self """ res = Vector(self.y, -self.x, 0) if abs(self.y) < abs(self.z): res = Vector(self.z, 0, -self.x) return res def rescale(self, new_length: float): """ Rescale vector to new length while preserving direction """ frac = new_length/(self.length()) res = Vector(xi=self.x*frac, yi=self.y*frac, zi=self.z*frac) return res class Matrix4x4: """A 4-by-4 matrix class.""" def __init__(self, a11i=0.0, a12i=0.0, a13i=0.0, a14i=0.0, a21i=0.0, a22i=0.0, a23i=0.0, a24i=0.0, a31i=0.0, a32i=0.0, a33i=0.0, a34i=0.0, a41i=0.0, a42i=0.0, a43i=0.0, a44i=0.0): """Initialize with matrix elements.""" # Row 1 self.a11 = a11i self.a12 = a12i self.a13 = a13i self.a14 = a14i # Row 2 self.a21 = a21i self.a22 = a22i self.a23 = a23i self.a24 = a24i # Row 3 self.a31 = a31i self.a32 = a32i self.a33 = a33i self.a34 = a34i # Row 4 self.a41 = a41i self.a42 = a42i self.a43 = a43i self.a44 = a44i def __matmul__(self, v: _XYZ) -> Vector: """Matrix vector multiplication with homogeneous coordinates. Assumes that the last row is (0, 0, 0, 1). """ return Vector( self.a11 * v.x + self.a12 * v.y + self.a13 * v.z + self.a14, self.a21 * v.x + self.a22 * v.y + self.a23 * v.z + self.a24, self.a31 * v.x + self.a32 * v.y + self.a33 * v.z + self.a34, ) def angle(avec: Vector, bvec: Vector) -> float: """Get the angle between two vectors. Args: avec: vector 1 bvec: vector 2 Returns: angle in radians """ dot = avec.dot(bvec) return math.acos(dot / (avec.length() * bvec.length())) def angle_degrees(avec: Vector, bvec: Vector) -> float: """Get the angle between two vectors in degrees. Args: avec: vector 1 bvec: vector 2 Returns: angle in degrees """ return math.degrees(angle(avec, bvec)) def signed_angle_around_axis(avec: Vector, bvec: Vector, axis: Vector) -> float: """Get signed angle of two vectors around axis in radians. Args: avec: vector 1 bvec: vector 2 axis: axis Returns: angle in radians """ norma = avec.cross(axis) normb = bvec.cross(axis) ang = angle(norma, normb) dot_ = bvec.dot(avec.cross(axis)) if dot_ < 0: ang = -ang return ang def rotate_vector_around_an_axis(theta: float, axis: Vector, vec: Vector) -> Vector: """Rotate vector around an axis. Args: theta: rotation angle (in radians) axis: axis for rotation vec: vector to rotate Returns: rotated vector """ gamma = 0.0 if axis.y != 0: if axis.x != 0: gamma = -axis.x/abs(axis.x)*math.asin( axis.y/(math.sqrt(axis.x*axis.x + axis.y*axis.y))) else: gamma = math.pi/2.0 rot_z = rotate_atoms_around_z_axis(gamma) vec = rot_z @ vec axis = rot_z @ axis beta = 0.0 if axis.x != 0: beta = -axis.x/abs(axis.x)*math.acos( axis.z/math.sqrt(axis.x*axis.x + axis.z*axis.z)) rot_y = rotate_atoms_around_y_axis(beta) vec = rot_y @ vec axis = rot_y @ axis rot_z = rotate_atoms_around_z_axis(theta) vec = rot_z @ vec rot_y = rotate_atoms_around_y_axis(-beta) vec = rot_y @ vec rot_z = rotate_atoms_around_z_axis(-gamma) vec = rot_z @ vec return vec def rotate_atoms_around_z_axis(theta: float) -> Matrix4x4: """Get rotation matrix for z-axis. Args: theta: angle of rotation (radians) Returns: rotation matrix """ return Matrix4x4( a11i=math.cos(theta), a12i=-math.sin(theta), a13i=0.0, a14i=0.0, a21i=math.sin(theta), a22i=math.cos(theta), a23i=0.0, a24i=0.0, a31i=0.0, a32i=0.0, a33i=1.0, a34i=0.0, a41i=0.0, a42i=0.0, a43i=0.0, a44i=1.0 ) def rotate_atoms_around_y_axis(theta: float) -> Matrix4x4: """Get rotation matrix for y-axis. Args: theta: angle of rotation (radians) Returns: rotation matrix """ return Matrix4x4( a11i=math.cos(theta), a12i=0.0, a13i=math.sin(theta), a14i=0.0, a21i=0.0, a22i=1.0, a23i=0.0, a24i=0.0, a31i=-math.sin(theta), a32i=0.0, a33i=math.cos(theta), a34i=0.0, a41i=0.0, a42i=0.0, a43i=0.0, a44i=1.0 ) propka-3.5.1/propka/version.py000066400000000000000000000303221454467047000163620ustar00rootroot00000000000000""" Version-based configuration =========================== Contains version-specific methods and parameters. TODO - this module unnecessarily confuses the code. Can we eliminate it? """ import logging from propka.atom import Atom from propka.hydrogens import setup_bonding_and_protonation, setup_bonding from propka.hydrogens import setup_bonding_and_protonation_30_style from propka.energy import radial_volume_desolvation, calculate_pair_weight from propka.energy import hydrogen_bond_energy, hydrogen_bond_interaction from propka.energy import electrostatic_interaction, check_coulomb_pair from propka.energy import coulomb_energy, check_exceptions from propka.energy import backbone_reorganization _LOGGER = logging.getLogger(__name__) class Version: """Store version-specific methods and parameters.""" def __init__(self, parameters): self.parameters = parameters self.desolvation_model = self.empty_function self.weight_pair_method = self.empty_function self.hydrogen_bond_interaction_model = self.empty_function self.sidechain_interaction_model = self.empty_function self.electrostatic_interaction_model = self.empty_function self.coulomb_interaction_model = self.empty_function self.check_coulomb_pair_method = self.empty_function self.backbone_reorganisation_method = self.empty_function self.exception_check_method = self.empty_function self.molecular_preparation_method = self.empty_function self.prepare_bonds = self.empty_function @staticmethod def empty_function(*args): """Placeholder function so we don't use uninitialized variables. Args: args: whatever arguments would have been passed to the function Raises: NotImplementedError """ err = "Called an empty Version function with args {0:s}".format(args) raise NotImplementedError(err) def calculate_desolvation(self, group): """Calculate desolvation energy using assigned model.""" return self.desolvation_model(self.parameters, group) def calculate_pair_weight(self, num_volume1, num_volume2): """Calculate pair weight using assigned model.""" return self.weight_pair_method( self.parameters, num_volume1, num_volume2) def hydrogen_bond_interaction(self, group1, group2): """Calculate H-bond energy using assigned model.""" return self.hydrogen_bond_interaction_model(group1, group2, self) def calculate_side_chain_energy(self, distance, dpka_max, cutoff, _, f_angle): """Calculate sidechain energy using assigned model.""" return self.sidechain_interaction_model( distance, dpka_max, cutoff, f_angle) def electrostatic_interaction(self, group1, group2, distance): """Calculate electrostatic energy using assigned model.""" return self.electrostatic_interaction_model( group1, group2, distance, self) def calculate_coulomb_energy(self, distance, weight): """Calculate Coulomb energy using assigned model.""" return self.coulomb_interaction_model( distance, weight, self.parameters) def check_coulomb_pair(self, group1, group2, distance): """Check Coulomb pair using assigned model.""" return self.check_coulomb_pair_method( self.parameters, group1, group2, distance) def calculate_backbone_reorganization(self, conformation): """Calculate backbone reorganization using assigned model.""" return self.backbone_reorganisation_method( self.parameters, conformation) def check_exceptions(self, group1, group2): """Calculate exceptions using assigned model.""" return self.exception_check_method(self, group1, group2) def setup_bonding_and_protonation(self, molecular_container): """Setup bonding and protonation using assigned model.""" return self.molecular_preparation_method(molecular_container) def setup_bonding(self, molecular_container): """Setup bonding using assigned model.""" return self.prepare_bonds(self.parameters, molecular_container) def get_hydrogen_bond_parameters(self, atom1: Atom, atom2: Atom) -> tuple: """Get hydrogen bond parameters for two atoms.""" raise NotImplementedError("abstract method") class VersionA(Version): """TODO - figure out what this is.""" def __init__(self, parameters): """Initialize object with parameters.""" # set the calculation rutines used in this version super().__init__(parameters) self.molecular_preparation_method = setup_bonding_and_protonation self.prepare_bonds = setup_bonding self.desolvation_model = radial_volume_desolvation self.weight_pair_method = calculate_pair_weight self.sidechain_interaction_model = hydrogen_bond_energy self.hydrogen_bond_interaction_model = hydrogen_bond_interaction self.electrostatic_interaction_model = electrostatic_interaction self.check_coulomb_pair_method = check_coulomb_pair self.coulomb_interaction_model = coulomb_energy self.backbone_interaction_model = hydrogen_bond_energy self.backbone_reorganisation_method = backbone_reorganization self.exception_check_method = check_exceptions def get_hydrogen_bond_parameters(self, atom1, atom2): """Get hydrogen bond parameters for two atoms. Args: atom1: first atom atom2: second atom Returns: [dpka_max, cutoff] """ dpka_max = self.parameters.sidechain_interaction cutoff = self.parameters.sidechain_cutoffs.get_value( atom1.group_type, atom2.group_type) return [dpka_max, cutoff] def get_backbone_hydrogen_bond_parameters(self, backbone_atom, atom): """Get hydrogen bond parameters between backbone atom and other atom. Args: backbone_atom: backbone atom atom: other atom Returns [v, [c1, c3]] TODO - figure out what this is """ if backbone_atom.group_type == 'BBC': if ( atom.group_type in self.parameters.backbone_CO_hydrogen_bond.keys() ): [v, c1, c2] = self.parameters.backbone_CO_hydrogen_bond[ atom.group_type] return [v, [c1, c2]] if backbone_atom.group_type == 'BBN': if ( atom.group_type in self.parameters.backbone_NH_hydrogen_bond.keys() ): [v, c1, c2] = self.parameters.backbone_NH_hydrogen_bond[ atom.group_type] return [v, [c1, c2]] return None class SimpleHB(VersionA): """A simple hydrogen bond version.""" def __init__(self, parameters): """Initialize object with parameters.""" # set the calculation rutines used in this version super().__init__(parameters) _LOGGER.info('Using simple hb model') def get_hydrogen_bond_parameters(self, atom1, atom2): """Get hydrogen bond parameters for two atoms. Args: atom1: first atom atom2: second atom Returns: [dpka_max, cutoff] """ return self.parameters.hydrogen_bonds.get_value( atom1.element, atom2.element) def get_backbone_hydrogen_bond_parameters(self, backbone_atom, atom): """Get hydrogen bond parameters between backbone atom and other atom. Args: backbone_atom: backbone atom atom: other atom Returns [v, [c1, c3]] TODO - figure out what this is """ return self.parameters.hydrogen_bonds.get_value( backbone_atom.element, atom.element) class ElementBasedLigandInteractions(VersionA): """TODO - figure out what this is.""" def __init__(self, parameters): """Initialize object with parameters.""" # set the calculation rutines used in this version super().__init__(parameters) _LOGGER.info('Using detailed SC model!') return def get_hydrogen_bond_parameters(self, atom1, atom2): """Get hydrogen bond parameters for two atoms. Args: atom1: first atom atom2: second atom Returns: [dpka_max, cutoff] """ if 'hetatm' not in [atom1.type, atom2.type]: # this is a protein-protein interaction dpka_max = self.parameters.sidechain_interaction.get_value( atom1.group_type, atom2.group_type) cutoff = self.parameters.sidechain_cutoffs.get_value( atom1.group_type, atom2.group_type) return [dpka_max, cutoff] # at least one ligand atom is involved in this interaction # make sure that we are using the heavy atoms for finding paramters elements = [] for atom in [atom1, atom2]: if atom.element == 'H': elements.append(atom.bonded_atoms[0].element) else: elements.append(atom.element) return self.parameters.hydrogen_bonds.get_value( elements[0], elements[1]) def get_backbone_hydrogen_bond_parameters(self, backbone_atom, atom): """Get hydrogen bond parameters between backbone atom and other atom. Args: backbone_atom: backbone atom atom: other atom Returns [v, [c1, c3]] TODO - figure out what this is """ if atom.type == 'atom': # this is a backbone-protein interaction if (backbone_atom.group_type == 'BBC' and atom.group_type in self.parameters.backbone_CO_hydrogen_bond.keys()): [v, c1, c2] = self.parameters.backbone_CO_hydrogen_bond[ atom.group_type] return [v, [c1, c2]] if (backbone_atom.group_type == 'BBN' and atom.group_type in self.parameters.backbone_NH_hydrogen_bond.keys()): [v, c1, c2] = self.parameters.backbone_NH_hydrogen_bond[ atom.group_type] return [v, [c1, c2]] else: # this is a backbone-ligand interaction # make sure that we are using the heavy atoms for finding paramters elements = [] for atom2 in [backbone_atom, atom]: if atom2.element == 'H': elements.append(atom2.bonded_atoms[0].element) else: elements.append(atom2.element) res = self.parameters.hydrogen_bonds.get_value( elements[0], elements[1]) if not res: _LOGGER.info( 'Could not determine backbone interaction parameters ' 'for: %s %s', backbone_atom, atom) return None return None class Propka30(Version): """Version class for PROPKA 3.0.""" def __init__(self, parameters): """Initialize object with parameters.""" # set the calculation routines used in this version super().__init__(parameters) self.molecular_preparation_method = ( setup_bonding_and_protonation_30_style) self.desolvation_model = radial_volume_desolvation self.weight_pair_method = calculate_pair_weight self.sidechain_interaction_model = hydrogen_bond_energy self.check_coulomb_pair_method = check_coulomb_pair self.coulomb_interaction_model = coulomb_energy self.backbone_reorganisation_method = backbone_reorganization self.exception_check_method = check_exceptions def get_hydrogen_bond_parameters(self, atom1, atom2): """Get hydrogen bond parameters for two atoms. Args: atom1: first atom atom2: second atom Returns: [dpka_max, cutoff] """ dpka_max = self.parameters.sidechain_interaction.get_value( atom1.group_type, atom2.group_type) cutoff = self.parameters.sidechain_cutoffs.get_value( atom1.group_type, atom2.group_type) return [dpka_max, cutoff] propka-3.5.1/requirements.txt000066400000000000000000000000711454467047000163110ustar00rootroot00000000000000pytest numpy sphinx>=3.1 sphinx_rtd_theme sphinx_sitemap propka-3.5.1/setup.cfg000066400000000000000000000011521454467047000146470ustar00rootroot00000000000000[versioneer] VCS = git style = pep440 versionfile_source = propka/_version.py versionfile_build = propka/_version.py tag_prefix = v parentdir_prefix = propka- [coverage:run] source = propka omit = # exclude versioneer generated file propka/_version.py # do not cover tests (already covered with source = propka) tests/* [coverage:report] exclude_lines = pragma: no cover [yapf] column_limit = 88 based_on_style = pep8 allow_split_before_dict_value = False [mypy] files = propka,tests exclude = (?x)( /_version\.py$ ) explicit_package_bases = True ignore_missing_imports = True propka-3.5.1/setup.py000077500000000000000000000046741454467047000145570ustar00rootroot00000000000000#! /usr/bin/python # PROPKA 3 from setuptools import setup, find_packages import versioneer setup( name="propka", version=versioneer.get_version(), cmdclass=versioneer.get_cmdclass(), description="Heuristic pKa calculations with ligands", long_description=""" PROPKA predicts the pKa values of ionizable groups in proteins (version 3.0) and protein-ligand complexes (version 3.1 and later) based on the 3D structure. For proteins without ligands both version should produce the same result. The method is described in the following papers, which you should cite in publications: * Sondergaard, Chresten R., Mats HM Olsson, Michal Rostkowski, and Jan H. Jensen. "Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values." Journal of Chemical Theory and Computation 7, no. 7 (2011): 2284-2295. * Olsson, Mats HM, Chresten R. Sondergaard, Michal Rostkowski, and Jan H. Jensen. "PROPKA3: consistent treatment of internal and surface residues in empirical pKa predictions." Journal of Chemical Theory and Computation 7, no. 2 (2011): 525-537. See http://propka.org/ for the PROPKA web server. """, author="Jan H. Jensen", author_email="jhjensen@chem.ku.dk", maintainer="Nathan Baker", maintainer_email="nathanandrewbaker@gmail.com", license="LGPL v2.1", url="http://propka.org", keywords="science", classifiers=[ 'Development Status :: 6 - Mature', 'Environment :: Console', 'Intended Audience :: Science/Research', 'License :: OSI Approved :: GNU Lesser General Public License v2 (LGPLv2)', 'Operating System :: POSIX', 'Operating System :: MacOS :: MacOS X', 'Operating System :: Microsoft :: Windows', 'Programming Language :: Python', 'Programming Language :: Python :: 3.8', 'Programming Language :: Python :: 3.9', 'Programming Language :: Python :: 3.10', 'Programming Language :: Python :: 3.11', 'Programming Language :: Python :: 3.12', 'Topic :: Scientific/Engineering :: Bio-Informatics', 'Topic :: Scientific/Engineering :: Chemistry', ], packages=find_packages(exclude=['scripts']), package_data={'propka': ['*.dat', '*.cfg', '*.json']}, entry_points={'console_scripts': ['propka3 = propka.run:main', ]}, zip_safe=True, python_requires='>=3.8', tests_require=["numpy", "pytest"], test_suite="tests", ) propka-3.5.1/tests/000077500000000000000000000000001454467047000141715ustar00rootroot00000000000000propka-3.5.1/tests/.gitignore000066400000000000000000000000661454467047000161630ustar00rootroot00000000000000 # Compiled python files *.pka *.out *.propka_input propka-3.5.1/tests/README.md000066400000000000000000000007571454467047000154610ustar00rootroot00000000000000# Testing PROPKA These tests assume that PROPKA is installed as a module on your system the dependencies in `../requirements.txt` are satisfied. If you are running in a virtual environment and want to make changes to your code, module installation accomplished by ``` pip install -e . ``` from the top level of the PROPKA source directory. Once PROPKA is available as a module, the tests can be run by ``` python -m pytest tests ``` either in the top-level directory or `tests` subdirectory. propka-3.5.1/tests/__init__.py000066400000000000000000000000011454467047000162710ustar00rootroot00000000000000 propka-3.5.1/tests/pdb/000077500000000000000000000000001454467047000147365ustar00rootroot00000000000000propka-3.5.1/tests/pdb/1FTJ-Chain-A.pdb000066400000000000000000005131651454467047000173420ustar00rootroot00000000000000ATOM 1 N LYS A 4 74.201 43.743 66.011 1.00 24.48 N ATOM 2 CA LYS A 4 73.375 44.881 65.479 1.00 28.31 C ATOM 3 C LYS A 4 73.439 44.868 63.960 1.00 27.55 C ATOM 4 O LYS A 4 72.468 44.500 63.290 1.00 28.05 O ATOM 5 N THR A 5 74.570 45.298 63.410 1.00 24.51 N ATOM 6 CA THR A 5 74.734 45.270 61.962 1.00 23.46 C ATOM 7 C THR A 5 74.914 43.815 61.514 1.00 20.41 C ATOM 8 O THR A 5 75.804 43.108 61.991 1.00 19.21 O ATOM 9 CB THR A 5 75.941 46.124 61.500 1.00 24.84 C ATOM 10 CG2 THR A 5 76.207 45.940 59.969 1.00 24.24 C ATOM 11 OG1 THR A 5 75.667 47.502 61.782 1.00 23.12 O ATOM 12 N VAL A 6 74.033 43.373 60.621 1.00 17.24 N ATOM 13 CA VAL A 6 74.053 42.012 60.066 1.00 13.82 C ATOM 14 C VAL A 6 75.212 41.799 59.055 1.00 11.44 C ATOM 15 O VAL A 6 75.301 42.483 58.043 1.00 13.51 O ATOM 16 CB VAL A 6 72.672 41.728 59.402 1.00 12.93 C ATOM 17 CG1 VAL A 6 72.649 40.364 58.756 1.00 15.33 C ATOM 18 CG2 VAL A 6 71.536 41.852 60.459 1.00 11.27 C ATOM 19 N VAL A 7 76.134 40.894 59.360 1.00 10.79 N ATOM 20 CA VAL A 7 77.245 40.613 58.456 1.00 11.93 C ATOM 21 C VAL A 7 76.736 39.644 57.390 1.00 12.37 C ATOM 22 O VAL A 7 76.225 38.573 57.701 1.00 10.09 O ATOM 23 CB VAL A 7 78.467 40.019 59.209 1.00 13.54 C ATOM 24 CG1 VAL A 7 79.515 39.498 58.228 1.00 10.47 C ATOM 25 CG2 VAL A 7 79.075 41.089 60.112 1.00 14.35 C ATOM 26 N VAL A 8 76.801 40.076 56.140 1.00 10.90 N ATOM 27 CA VAL A 8 76.321 39.276 55.031 1.00 13.30 C ATOM 28 C VAL A 8 77.488 38.660 54.290 1.00 13.31 C ATOM 29 O VAL A 8 78.399 39.373 53.868 1.00 14.19 O ATOM 30 CB VAL A 8 75.501 40.144 54.035 1.00 12.61 C ATOM 31 CG1 VAL A 8 75.111 39.331 52.794 1.00 14.21 C ATOM 32 CG2 VAL A 8 74.259 40.674 54.695 1.00 7.11 C ATOM 33 N THR A 9 77.497 37.333 54.184 1.00 14.05 N ATOM 34 CA THR A 9 78.555 36.673 53.426 1.00 12.88 C ATOM 35 C THR A 9 78.018 36.419 52.016 1.00 13.43 C ATOM 36 O THR A 9 76.849 36.025 51.821 1.00 10.37 O ATOM 37 CB THR A 9 79.070 35.352 54.069 1.00 11.10 C ATOM 38 CG2 THR A 9 77.951 34.318 54.244 1.00 10.18 C ATOM 39 OG1 THR A 9 80.098 34.798 53.237 1.00 12.75 O ATOM 40 N THR A 10 78.840 36.772 51.036 1.00 11.77 N ATOM 41 CA THR A 10 78.461 36.567 49.649 1.00 13.16 C ATOM 42 C THR A 10 79.679 36.144 48.804 1.00 14.38 C ATOM 43 O THR A 10 80.777 35.946 49.338 1.00 14.04 O ATOM 44 CB THR A 10 77.684 37.803 49.084 1.00 11.99 C ATOM 45 CG2 THR A 10 78.608 38.985 48.833 1.00 7.14 C ATOM 46 OG1 THR A 10 76.987 37.420 47.885 1.00 14.44 O ATOM 47 N ILE A 11 79.494 36.002 47.497 1.00 13.80 N ATOM 48 CA ILE A 11 80.576 35.542 46.638 1.00 14.08 C ATOM 49 C ILE A 11 80.660 36.354 45.332 1.00 14.42 C ATOM 50 O ILE A 11 79.635 36.802 44.803 1.00 12.96 O ATOM 51 CB ILE A 11 80.390 33.996 46.381 1.00 13.17 C ATOM 52 CG1 ILE A 11 81.603 33.397 45.663 1.00 10.37 C ATOM 53 CG2 ILE A 11 79.039 33.714 45.671 1.00 11.05 C ATOM 54 CD1 ILE A 11 81.608 31.892 45.676 1.00 7.41 C ATOM 55 N LEU A 12 81.883 36.659 44.897 1.00 13.90 N ATOM 56 CA LEU A 12 82.090 37.396 43.651 1.00 15.07 C ATOM 57 C LEU A 12 81.818 36.423 42.524 1.00 14.18 C ATOM 58 O LEU A 12 82.701 35.671 42.120 1.00 18.97 O ATOM 59 CB LEU A 12 83.519 37.921 43.546 1.00 15.52 C ATOM 60 CG LEU A 12 83.785 39.165 44.388 1.00 18.31 C ATOM 61 CD1 LEU A 12 85.268 39.497 44.301 1.00 20.38 C ATOM 62 CD2 LEU A 12 82.888 40.355 43.945 1.00 14.60 C ATOM 63 N GLU A 13 80.577 36.426 42.056 1.00 13.35 N ATOM 64 CA GLU A 13 80.104 35.531 41.004 1.00 13.24 C ATOM 65 C GLU A 13 79.210 36.398 40.161 1.00 12.26 C ATOM 66 O GLU A 13 78.187 36.833 40.653 1.00 12.50 O ATOM 67 CB GLU A 13 79.269 34.415 41.657 1.00 12.89 C ATOM 68 CG GLU A 13 78.721 33.366 40.742 1.00 16.45 C ATOM 69 CD GLU A 13 79.812 32.487 40.182 1.00 20.76 C ATOM 70 OE1 GLU A 13 80.406 32.860 39.147 1.00 23.41 O ATOM 71 OE2 GLU A 13 80.094 31.435 40.784 1.00 23.13 O1- ATOM 72 N SER A 14 79.592 36.680 38.913 1.00 13.19 N ATOM 73 CA SER A 14 78.764 37.527 38.046 1.00 13.10 C ATOM 74 C SER A 14 77.513 36.797 37.581 1.00 12.27 C ATOM 75 O SER A 14 77.560 35.598 37.334 1.00 16.32 O ATOM 76 CB SER A 14 79.567 38.003 36.838 1.00 9.78 C ATOM 77 OG SER A 14 80.742 38.642 37.252 1.00 11.54 O ATOM 78 N PRO A 15 76.367 37.504 37.464 1.00 13.71 N ATOM 79 CA PRO A 15 76.123 38.936 37.723 1.00 13.99 C ATOM 80 C PRO A 15 75.583 39.200 39.136 1.00 13.54 C ATOM 81 O PRO A 15 75.035 40.276 39.417 1.00 13.11 O ATOM 82 CB PRO A 15 75.042 39.259 36.712 1.00 11.73 C ATOM 83 CG PRO A 15 74.170 38.020 36.833 1.00 9.26 C ATOM 84 CD PRO A 15 75.153 36.869 36.913 1.00 11.44 C ATOM 85 N TYR A 16 75.732 38.209 40.006 1.00 12.32 N ATOM 86 CA TYR A 16 75.208 38.292 41.364 1.00 13.04 C ATOM 87 C TYR A 16 75.888 39.378 42.210 1.00 12.39 C ATOM 88 O TYR A 16 75.219 40.283 42.750 1.00 9.22 O ATOM 89 CB TYR A 16 75.287 36.901 42.019 1.00 12.98 C ATOM 90 CG TYR A 16 74.500 35.832 41.260 1.00 13.64 C ATOM 91 CD1 TYR A 16 73.101 35.741 41.382 1.00 15.45 C ATOM 92 CD2 TYR A 16 75.149 34.920 40.421 1.00 13.99 C ATOM 93 CE1 TYR A 16 72.371 34.768 40.688 1.00 14.70 C ATOM 94 CE2 TYR A 16 74.431 33.938 39.720 1.00 17.18 C ATOM 95 CZ TYR A 16 73.043 33.870 39.860 1.00 18.28 C ATOM 96 OH TYR A 16 72.336 32.910 39.167 1.00 19.81 O ATOM 97 N VAL A 17 77.217 39.305 42.267 1.00 11.64 N ATOM 98 CA VAL A 17 78.038 40.249 43.007 1.00 12.51 C ATOM 99 C VAL A 17 79.289 40.423 42.175 1.00 12.52 C ATOM 100 O VAL A 17 79.957 39.458 41.823 1.00 10.89 O ATOM 101 CB VAL A 17 78.395 39.748 44.441 1.00 10.76 C ATOM 102 CG1 VAL A 17 79.355 40.729 45.124 1.00 12.44 C ATOM 103 CG2 VAL A 17 77.104 39.598 45.298 1.00 8.45 C ATOM 104 N MET A 18 79.587 41.678 41.876 1.00 13.55 N ATOM 105 CA MET A 18 80.721 42.050 41.048 1.00 14.07 C ATOM 106 C MET A 18 81.270 43.329 41.604 1.00 14.42 C ATOM 107 O MET A 18 80.550 44.114 42.220 1.00 17.10 O ATOM 108 CB MET A 18 80.241 42.321 39.621 1.00 12.66 C ATOM 109 CG MET A 18 79.404 41.198 39.050 1.00 16.06 C ATOM 110 SD MET A 18 78.848 41.500 37.398 1.00 20.23 S ATOM 111 CE MET A 18 77.295 42.279 37.739 1.00 20.34 C ATOM 112 N MET A 19 82.551 43.549 41.381 1.00 14.82 N ATOM 113 CA MET A 19 83.168 44.768 41.844 1.00 15.14 C ATOM 114 C MET A 19 82.733 45.916 40.947 1.00 14.56 C ATOM 115 O MET A 19 82.770 45.811 39.733 1.00 15.90 O ATOM 116 CB MET A 19 84.673 44.614 41.797 1.00 17.44 C ATOM 117 CG MET A 19 85.304 44.940 43.093 1.00 26.18 C ATOM 118 SD MET A 19 84.833 43.818 44.377 1.00 21.81 S ATOM 119 CE MET A 19 86.460 43.045 44.697 1.00 30.17 C ATOM 120 N LYS A 20 82.272 46.997 41.551 1.00 16.00 N ATOM 121 CA LYS A 20 81.838 48.166 40.806 1.00 21.32 C ATOM 122 C LYS A 20 83.042 48.831 40.114 1.00 24.48 C ATOM 123 O LYS A 20 84.180 48.748 40.596 1.00 22.95 O ATOM 124 CB LYS A 20 81.143 49.144 41.747 1.00 21.94 C ATOM 125 CG LYS A 20 80.113 50.005 41.080 1.00 26.22 C ATOM 126 CD LYS A 20 79.378 50.876 42.075 1.00 24.05 C ATOM 127 CE LYS A 20 78.349 50.103 42.861 1.00 22.89 C ATOM 128 NZ LYS A 20 77.666 51.024 43.818 1.00 23.20 N1+ ATOM 129 N LYS A 21 82.771 49.481 38.983 1.00 27.33 N ATOM 130 CA LYS A 21 83.797 50.143 38.194 1.00 28.51 C ATOM 131 C LYS A 21 84.851 50.908 38.969 1.00 29.92 C ATOM 132 O LYS A 21 86.034 50.585 38.872 1.00 30.16 O ATOM 133 N ASN A 22 84.431 51.903 39.749 1.00 30.10 N ATOM 134 CA ASN A 22 85.381 52.699 40.512 1.00 31.60 C ATOM 135 C ASN A 22 85.321 52.413 42.001 1.00 32.78 C ATOM 136 O ASN A 22 85.470 53.331 42.817 1.00 32.59 O ATOM 137 N HIS A 23 85.134 51.134 42.348 1.00 29.86 N ATOM 138 CA HIS A 23 85.030 50.690 43.742 1.00 27.27 C ATOM 139 C HIS A 23 86.134 51.203 44.685 1.00 25.89 C ATOM 140 O HIS A 23 85.880 51.381 45.871 1.00 23.56 O ATOM 141 CB HIS A 23 84.952 49.154 43.817 1.00 24.55 C ATOM 142 CG HIS A 23 86.241 48.453 43.502 1.00 24.69 C ATOM 143 CD2 HIS A 23 86.726 47.952 42.337 1.00 23.53 C ATOM 144 ND1 HIS A 23 87.203 48.187 44.457 1.00 21.60 N ATOM 145 CE1 HIS A 23 88.217 47.551 43.899 1.00 20.05 C ATOM 146 NE2 HIS A 23 87.953 47.398 42.616 1.00 22.80 N ATOM 147 N GLU A 24 87.345 51.431 44.160 1.00 27.01 N ATOM 148 CA GLU A 24 88.458 51.918 44.975 1.00 25.09 C ATOM 149 C GLU A 24 88.189 53.288 45.571 1.00 24.33 C ATOM 150 O GLU A 24 88.775 53.680 46.594 1.00 23.83 O ATOM 151 N MET A 25 87.255 53.994 44.943 1.00 24.30 N ATOM 152 CA MET A 25 86.847 55.326 45.359 1.00 25.06 C ATOM 153 C MET A 25 85.558 55.319 46.193 1.00 23.35 C ATOM 154 O MET A 25 85.115 56.366 46.648 1.00 20.80 O ATOM 155 CB MET A 25 86.665 56.195 44.114 1.00 30.80 C ATOM 156 CG MET A 25 87.813 56.034 43.121 1.00 38.78 C ATOM 157 SD MET A 25 88.273 57.529 42.193 1.00 55.00 S ATOM 158 CE MET A 25 88.012 56.969 40.557 1.00 46.54 C ATOM 159 N LEU A 26 84.957 54.143 46.377 1.00 23.13 N ATOM 160 CA LEU A 26 83.702 53.999 47.138 1.00 23.43 C ATOM 161 C LEU A 26 83.942 53.281 48.473 1.00 24.24 C ATOM 162 O LEU A 26 85.049 52.798 48.724 1.00 24.26 O ATOM 163 CB LEU A 26 82.664 53.242 46.302 1.00 21.47 C ATOM 164 CG LEU A 26 82.505 53.774 44.873 1.00 21.56 C ATOM 165 CD1 LEU A 26 81.675 52.825 44.036 1.00 21.95 C ATOM 166 CD2 LEU A 26 81.894 55.160 44.884 1.00 22.58 C ATOM 167 N GLU A 27 82.935 53.242 49.346 1.00 24.39 N ATOM 168 CA GLU A 27 83.112 52.572 50.634 1.00 24.94 C ATOM 169 C GLU A 27 82.021 51.594 50.952 1.00 22.94 C ATOM 170 O GLU A 27 80.900 51.720 50.450 1.00 19.68 O ATOM 171 CB GLU A 27 83.199 53.568 51.785 1.00 27.27 C ATOM 172 CG GLU A 27 84.604 54.026 52.097 1.00 39.55 C ATOM 173 CD GLU A 27 84.756 55.529 51.992 1.00 47.82 C ATOM 174 OE1 GLU A 27 83.724 56.230 51.821 1.00 51.66 O ATOM 175 OE2 GLU A 27 85.908 56.011 52.076 1.00 51.73 O1- ATOM 176 N GLY A 28 82.371 50.644 51.820 1.00 20.28 N ATOM 177 CA GLY A 28 81.441 49.630 52.285 1.00 18.71 C ATOM 178 C GLY A 28 80.642 48.883 51.231 1.00 16.30 C ATOM 179 O GLY A 28 81.183 48.320 50.275 1.00 16.21 O ATOM 180 N ASN A 29 79.328 48.906 51.402 1.00 15.27 N ATOM 181 CA ASN A 29 78.419 48.215 50.503 1.00 14.77 C ATOM 182 C ASN A 29 78.394 48.798 49.093 1.00 14.75 C ATOM 183 O ASN A 29 78.090 48.095 48.125 1.00 10.31 O ATOM 184 CB ASN A 29 77.009 48.233 51.102 1.00 13.73 C ATOM 185 CG ASN A 29 76.914 47.452 52.392 1.00 13.92 C ATOM 186 ND2 ASN A 29 75.862 47.717 53.157 1.00 12.98 N ATOM 187 OD1 ASN A 29 77.755 46.590 52.685 1.00 17.08 O ATOM 188 N GLU A 30 78.732 50.080 48.993 1.00 15.89 N ATOM 189 CA GLU A 30 78.711 50.786 47.713 1.00 19.52 C ATOM 190 C GLU A 30 79.806 50.327 46.745 1.00 18.08 C ATOM 191 O GLU A 30 79.777 50.659 45.575 1.00 17.96 O ATOM 192 CB GLU A 30 78.754 52.313 47.932 1.00 19.79 C ATOM 193 CG GLU A 30 77.838 52.815 49.057 1.00 23.97 C ATOM 194 CD GLU A 30 76.343 52.526 48.821 1.00 30.64 C ATOM 195 OE1 GLU A 30 75.848 52.699 47.676 1.00 28.87 O ATOM 196 OE2 GLU A 30 75.658 52.133 49.797 1.00 32.91 O1- ATOM 197 N ARG A 31 80.723 49.497 47.221 1.00 15.07 N ATOM 198 CA ARG A 31 81.777 48.991 46.363 1.00 16.23 C ATOM 199 C ARG A 31 81.280 47.919 45.387 1.00 15.09 C ATOM 200 O ARG A 31 81.899 47.674 44.362 1.00 14.02 O ATOM 201 CB ARG A 31 82.890 48.365 47.213 1.00 17.83 C ATOM 202 CG ARG A 31 83.758 49.332 48.002 1.00 16.89 C ATOM 203 CD ARG A 31 84.638 48.574 48.972 1.00 15.21 C ATOM 204 NE ARG A 31 83.818 47.918 49.983 1.00 17.23 N ATOM 205 CZ ARG A 31 84.247 47.020 50.864 1.00 16.93 C ATOM 206 NH1 ARG A 31 85.522 46.654 50.891 1.00 15.74 N1+ ATOM 207 NH2 ARG A 31 83.378 46.434 51.681 1.00 16.08 N ATOM 208 N TYR A 32 80.150 47.303 45.698 1.00 14.10 N ATOM 209 CA TYR A 32 79.636 46.208 44.887 1.00 13.77 C ATOM 210 C TYR A 32 78.341 46.517 44.175 1.00 11.45 C ATOM 211 O TYR A 32 77.606 47.413 44.564 1.00 13.43 O ATOM 212 CB TYR A 32 79.408 44.967 45.780 1.00 15.97 C ATOM 213 CG TYR A 32 80.522 44.700 46.761 1.00 13.01 C ATOM 214 CD1 TYR A 32 81.703 44.110 46.346 1.00 15.26 C ATOM 215 CD2 TYR A 32 80.400 45.059 48.098 1.00 14.02 C ATOM 216 CE1 TYR A 32 82.748 43.877 47.233 1.00 16.47 C ATOM 217 CE2 TYR A 32 81.440 44.832 49.000 1.00 16.18 C ATOM 218 CZ TYR A 32 82.609 44.235 48.561 1.00 16.36 C ATOM 219 OH TYR A 32 83.624 43.943 49.441 1.00 17.94 O ATOM 220 N GLU A 33 78.048 45.699 43.171 1.00 14.02 N ATOM 221 CA GLU A 33 76.831 45.801 42.375 1.00 13.52 C ATOM 222 C GLU A 33 76.457 44.398 41.862 1.00 10.69 C ATOM 223 O GLU A 33 77.304 43.510 41.756 1.00 11.26 O ATOM 224 CB GLU A 33 77.039 46.758 41.195 1.00 14.22 C ATOM 225 CG GLU A 33 78.032 46.242 40.142 1.00 18.65 C ATOM 226 CD GLU A 33 78.243 47.215 38.987 1.00 22.88 C ATOM 227 OE1 GLU A 33 79.256 47.056 38.266 1.00 26.38 O ATOM 228 OE2 GLU A 33 77.414 48.141 38.806 1.00 22.89 O1- ATOM 229 N GLY A 34 75.182 44.202 41.557 1.00 11.28 N ATOM 230 CA GLY A 34 74.750 42.915 41.056 1.00 10.76 C ATOM 231 C GLY A 34 73.365 42.526 41.529 1.00 12.48 C ATOM 232 O GLY A 34 72.764 43.222 42.337 1.00 10.78 O ATOM 233 N TYR A 35 72.871 41.386 41.046 1.00 12.33 N ATOM 234 CA TYR A 35 71.558 40.907 41.429 1.00 12.01 C ATOM 235 C TYR A 35 71.442 40.730 42.965 1.00 12.91 C ATOM 236 O TYR A 35 70.463 41.162 43.587 1.00 10.76 O ATOM 237 CB TYR A 35 71.279 39.595 40.699 1.00 13.39 C ATOM 238 CG TYR A 35 70.005 38.875 41.118 1.00 14.50 C ATOM 239 CD1 TYR A 35 69.951 38.123 42.313 1.00 13.27 C ATOM 240 CD2 TYR A 35 68.879 38.896 40.304 1.00 9.42 C ATOM 241 CE1 TYR A 35 68.804 37.412 42.676 1.00 12.35 C ATOM 242 CE2 TYR A 35 67.734 38.187 40.654 1.00 13.35 C ATOM 243 CZ TYR A 35 67.701 37.449 41.840 1.00 14.40 C ATOM 244 OH TYR A 35 66.558 36.774 42.188 1.00 14.46 O ATOM 245 N CYS A 36 72.448 40.095 43.562 1.00 13.78 N ATOM 246 CA CYS A 36 72.446 39.849 45.000 1.00 14.35 C ATOM 247 C CYS A 36 72.684 41.096 45.829 1.00 13.35 C ATOM 248 O CYS A 36 72.277 41.161 46.997 1.00 9.32 O ATOM 249 CB CYS A 36 73.405 38.714 45.365 1.00 11.76 C ATOM 250 SG CYS A 36 72.711 37.063 45.000 1.00 18.15 S ATOM 251 N VAL A 37 73.314 42.100 45.219 1.00 12.41 N ATOM 252 CA VAL A 37 73.536 43.374 45.911 1.00 11.46 C ATOM 253 C VAL A 37 72.159 44.074 45.968 1.00 11.49 C ATOM 254 O VAL A 37 71.735 44.535 47.034 1.00 10.92 O ATOM 255 CB VAL A 37 74.641 44.237 45.214 1.00 7.86 C ATOM 256 CG1 VAL A 37 74.713 45.638 45.858 1.00 7.91 C ATOM 257 CG2 VAL A 37 76.026 43.524 45.302 1.00 9.22 C ATOM 258 N ASP A 38 71.427 44.076 44.847 1.00 12.74 N ATOM 259 CA ASP A 38 70.080 44.672 44.818 1.00 11.51 C ATOM 260 C ASP A 38 69.165 43.902 45.776 1.00 10.98 C ATOM 261 O ASP A 38 68.365 44.497 46.489 1.00 11.47 O ATOM 262 CB ASP A 38 69.457 44.615 43.413 1.00 11.58 C ATOM 263 CG ASP A 38 70.154 45.530 42.415 1.00 17.97 C ATOM 264 OD1 ASP A 38 69.900 45.381 41.204 1.00 15.47 O ATOM 265 OD2 ASP A 38 70.957 46.393 42.825 1.00 15.34 O1- ATOM 266 N LEU A 39 69.282 42.575 45.791 1.00 10.93 N ATOM 267 CA LEU A 39 68.440 41.753 46.670 1.00 11.24 C ATOM 268 C LEU A 39 68.728 41.963 48.178 1.00 9.98 C ATOM 269 O LEU A 39 67.788 41.971 48.975 1.00 8.11 O ATOM 270 CB LEU A 39 68.558 40.262 46.303 1.00 11.71 C ATOM 271 CG LEU A 39 67.665 39.252 47.049 1.00 12.04 C ATOM 272 CD1 LEU A 39 66.157 39.617 46.967 1.00 9.95 C ATOM 273 CD2 LEU A 39 67.924 37.856 46.509 1.00 10.50 C ATOM 274 N ALA A 40 70.014 42.084 48.541 1.00 9.17 N ATOM 275 CA ALA A 40 70.458 42.309 49.931 1.00 11.49 C ATOM 276 C ALA A 40 69.875 43.601 50.460 1.00 11.74 C ATOM 277 O ALA A 40 69.385 43.648 51.588 1.00 9.00 O ATOM 278 CB ALA A 40 71.979 42.377 50.006 1.00 5.88 C ATOM 279 N ALA A 41 69.938 44.638 49.619 1.00 9.58 N ATOM 280 CA ALA A 41 69.407 45.941 49.949 1.00 12.74 C ATOM 281 C ALA A 41 67.911 45.839 50.244 1.00 12.80 C ATOM 282 O ALA A 41 67.426 46.441 51.193 1.00 12.19 O ATOM 283 CB ALA A 41 69.671 46.918 48.803 1.00 10.00 C ATOM 284 N GLU A 42 67.187 45.056 49.443 1.00 12.54 N ATOM 285 CA GLU A 42 65.747 44.877 49.628 1.00 12.16 C ATOM 286 C GLU A 42 65.347 44.003 50.839 1.00 13.36 C ATOM 287 O GLU A 42 64.460 44.375 51.594 1.00 11.78 O ATOM 288 CB GLU A 42 65.132 44.332 48.343 1.00 13.31 C ATOM 289 CG GLU A 42 64.882 45.406 47.276 1.00 15.06 C ATOM 290 CD GLU A 42 63.736 46.346 47.646 1.00 17.97 C ATOM 291 OE1 GLU A 42 62.798 45.896 48.334 1.00 18.97 O ATOM 292 OE2 GLU A 42 63.762 47.533 47.248 1.00 15.72 O1- ATOM 293 N ILE A 43 65.987 42.844 51.002 1.00 11.86 N ATOM 294 CA ILE A 43 65.709 41.955 52.127 1.00 12.38 C ATOM 295 C ILE A 43 65.968 42.711 53.425 1.00 13.52 C ATOM 296 O ILE A 43 65.209 42.592 54.384 1.00 14.48 O ATOM 297 CB ILE A 43 66.584 40.661 52.048 1.00 16.07 C ATOM 298 CG1 ILE A 43 66.041 39.751 50.924 1.00 15.39 C ATOM 299 CG2 ILE A 43 66.626 39.922 53.424 1.00 13.38 C ATOM 300 CD1 ILE A 43 66.945 38.616 50.579 1.00 17.72 C ATOM 301 N ALA A 44 67.012 43.536 53.428 1.00 14.09 N ATOM 302 CA ALA A 44 67.359 44.332 54.601 1.00 13.67 C ATOM 303 C ALA A 44 66.292 45.398 54.917 1.00 17.37 C ATOM 304 O ALA A 44 65.938 45.598 56.082 1.00 18.98 O ATOM 305 CB ALA A 44 68.716 44.975 54.412 1.00 11.23 C ATOM 306 N LYS A 45 65.793 46.083 53.888 1.00 17.25 N ATOM 307 CA LYS A 45 64.767 47.118 54.045 1.00 17.99 C ATOM 308 C LYS A 45 63.538 46.496 54.666 1.00 19.46 C ATOM 309 O LYS A 45 62.992 47.002 55.642 1.00 21.22 O ATOM 310 CB LYS A 45 64.343 47.673 52.676 1.00 19.96 C ATOM 311 CG LYS A 45 65.067 48.898 52.207 1.00 24.39 C ATOM 312 CD LYS A 45 64.792 49.165 50.730 1.00 26.28 C ATOM 313 CE LYS A 45 65.521 50.423 50.250 1.00 31.32 C ATOM 314 NZ LYS A 45 64.779 51.712 50.588 1.00 36.13 N1+ ATOM 315 N HIS A 46 63.104 45.402 54.054 1.00 18.42 N ATOM 316 CA HIS A 46 61.919 44.677 54.463 1.00 16.87 C ATOM 317 C HIS A 46 62.021 44.008 55.802 1.00 18.17 C ATOM 318 O HIS A 46 61.027 43.935 56.518 1.00 23.47 O ATOM 319 CB HIS A 46 61.533 43.669 53.398 1.00 14.59 C ATOM 320 CG HIS A 46 60.950 44.312 52.184 1.00 16.86 C ATOM 321 CD2 HIS A 46 61.531 44.790 51.062 1.00 15.59 C ATOM 322 ND1 HIS A 46 59.605 44.591 52.068 1.00 16.35 N ATOM 323 CE1 HIS A 46 59.382 45.217 50.929 1.00 18.06 C ATOM 324 NE2 HIS A 46 60.538 45.349 50.297 1.00 17.85 N ATOM 325 N CYS A 47 63.212 43.555 56.169 1.00 15.25 N ATOM 326 CA CYS A 47 63.380 42.908 57.460 1.00 15.57 C ATOM 327 C CYS A 47 63.726 43.898 58.555 1.00 16.25 C ATOM 328 O CYS A 47 63.709 43.554 59.735 1.00 17.90 O ATOM 329 CB CYS A 47 64.413 41.796 57.371 1.00 13.42 C ATOM 330 SG CYS A 47 63.824 40.422 56.381 1.00 15.75 S ATOM 331 N GLY A 48 64.033 45.126 58.147 1.00 15.62 N ATOM 332 CA GLY A 48 64.359 46.182 59.079 1.00 14.22 C ATOM 333 C GLY A 48 65.730 46.097 59.711 1.00 18.09 C ATOM 334 O GLY A 48 65.864 46.365 60.913 1.00 20.72 O ATOM 335 N PHE A 49 66.751 45.724 58.912 1.00 16.06 N ATOM 336 CA PHE A 49 68.100 45.675 59.502 1.00 16.05 C ATOM 337 C PHE A 49 69.187 46.349 58.686 1.00 16.30 C ATOM 338 O PHE A 49 69.061 46.518 57.486 1.00 16.73 O ATOM 339 CB PHE A 49 68.464 44.230 59.807 1.00 14.05 C ATOM 340 CG PHE A 49 68.608 43.291 58.642 1.00 13.54 C ATOM 341 CD1 PHE A 49 69.687 43.405 57.758 1.00 15.55 C ATOM 342 CD2 PHE A 49 67.702 42.247 58.426 1.00 15.06 C ATOM 343 CE1 PHE A 49 69.868 42.481 56.709 1.00 14.77 C ATOM 344 CE2 PHE A 49 67.874 41.340 57.407 1.00 13.88 C ATOM 345 CZ PHE A 49 68.961 41.462 56.536 1.00 11.77 C ATOM 346 N LYS A 50 70.245 46.733 59.379 1.00 17.24 N ATOM 347 CA LYS A 50 71.396 47.358 58.744 1.00 16.29 C ATOM 348 C LYS A 50 72.361 46.189 58.534 1.00 15.24 C ATOM 349 O LYS A 50 72.393 45.247 59.339 1.00 13.31 O ATOM 350 CB LYS A 50 72.011 48.438 59.651 1.00 17.84 C ATOM 351 N TYR A 51 73.119 46.231 57.440 1.00 15.23 N ATOM 352 CA TYR A 51 74.033 45.145 57.101 1.00 15.11 C ATOM 353 C TYR A 51 75.346 45.582 56.480 1.00 15.04 C ATOM 354 O TYR A 51 75.489 46.705 55.988 1.00 15.39 O ATOM 355 CB TYR A 51 73.343 44.175 56.128 1.00 15.55 C ATOM 356 CG TYR A 51 73.042 44.802 54.778 1.00 16.34 C ATOM 357 CD1 TYR A 51 71.965 45.677 54.623 1.00 14.75 C ATOM 358 CD2 TYR A 51 73.867 44.560 53.670 1.00 16.57 C ATOM 359 CE1 TYR A 51 71.718 46.298 53.410 1.00 15.09 C ATOM 360 CE2 TYR A 51 73.625 45.184 52.432 1.00 15.37 C ATOM 361 CZ TYR A 51 72.552 46.047 52.316 1.00 16.32 C ATOM 362 OH TYR A 51 72.308 46.674 51.121 1.00 14.68 O ATOM 363 N LYS A 52 76.267 44.631 56.433 1.00 16.46 N ATOM 364 CA LYS A 52 77.573 44.843 55.855 1.00 17.03 C ATOM 365 C LYS A 52 77.883 43.666 54.952 1.00 14.62 C ATOM 366 O LYS A 52 77.833 42.522 55.390 1.00 10.83 O ATOM 367 CB LYS A 52 78.630 44.958 56.954 1.00 21.20 C ATOM 368 CG LYS A 52 80.044 45.146 56.433 1.00 27.56 C ATOM 369 CD LYS A 52 80.997 45.415 57.584 1.00 36.00 C ATOM 370 CE LYS A 52 80.785 44.416 58.730 1.00 40.31 C ATOM 371 NZ LYS A 52 81.796 44.568 59.824 1.00 42.77 N1+ ATOM 372 N LEU A 53 78.110 43.952 53.669 1.00 13.49 N ATOM 373 CA LEU A 53 78.463 42.927 52.697 1.00 11.56 C ATOM 374 C LEU A 53 79.926 42.514 52.870 1.00 13.25 C ATOM 375 O LEU A 53 80.818 43.362 52.939 1.00 15.13 O ATOM 376 CB LEU A 53 78.281 43.454 51.277 1.00 9.26 C ATOM 377 CG LEU A 53 76.870 43.776 50.843 1.00 13.47 C ATOM 378 CD1 LEU A 53 76.885 44.274 49.391 1.00 13.84 C ATOM 379 CD2 LEU A 53 76.040 42.508 50.982 1.00 16.95 C ATOM 380 N THR A 54 80.162 41.207 52.881 1.00 12.74 N ATOM 381 CA THR A 54 81.496 40.630 53.023 1.00 15.49 C ATOM 382 C THR A 54 81.635 39.493 51.997 1.00 15.78 C ATOM 383 O THR A 54 80.726 38.692 51.811 1.00 17.89 O ATOM 384 CB THR A 54 81.709 40.053 54.449 1.00 15.30 C ATOM 385 CG2 THR A 54 83.046 39.393 54.539 1.00 25.08 C ATOM 386 OG1 THR A 54 81.649 41.109 55.419 1.00 18.32 O ATOM 387 N ILE A 55 82.759 39.457 51.297 1.00 15.92 N ATOM 388 CA ILE A 55 83.006 38.412 50.305 1.00 15.87 C ATOM 389 C ILE A 55 83.629 37.239 51.063 1.00 15.21 C ATOM 390 O ILE A 55 84.572 37.434 51.834 1.00 16.35 O ATOM 391 CB ILE A 55 83.998 38.908 49.176 1.00 16.23 C ATOM 392 CG1 ILE A 55 83.483 40.207 48.501 1.00 14.75 C ATOM 393 CG2 ILE A 55 84.324 37.772 48.191 1.00 10.57 C ATOM 394 CD1 ILE A 55 82.064 40.163 47.941 1.00 9.73 C ATOM 395 N VAL A 56 83.082 36.041 50.873 1.00 14.74 N ATOM 396 CA VAL A 56 83.588 34.836 51.538 1.00 14.38 C ATOM 397 C VAL A 56 85.108 34.705 51.333 1.00 15.73 C ATOM 398 O VAL A 56 85.606 34.719 50.204 1.00 14.12 O ATOM 399 CB VAL A 56 82.807 33.568 51.069 1.00 12.94 C ATOM 400 CG1 VAL A 56 82.838 33.423 49.557 1.00 9.13 C ATOM 401 CG2 VAL A 56 83.338 32.325 51.754 1.00 13.74 C ATOM 402 N GLY A 57 85.840 34.583 52.439 1.00 17.53 N ATOM 403 CA GLY A 57 87.294 34.505 52.387 1.00 16.38 C ATOM 404 C GLY A 57 87.905 33.467 51.475 1.00 18.12 C ATOM 405 O GLY A 57 88.832 33.766 50.726 1.00 19.99 O ATOM 406 N ASP A 58 87.401 32.243 51.505 1.00 15.72 N ATOM 407 CA ASP A 58 88.004 31.243 50.656 1.00 14.93 C ATOM 408 C ASP A 58 87.429 31.199 49.245 1.00 16.56 C ATOM 409 O ASP A 58 87.830 30.348 48.460 1.00 14.92 O ATOM 410 CB ASP A 58 87.966 29.870 51.319 1.00 15.27 C ATOM 411 CG ASP A 58 86.557 29.330 51.523 1.00 17.56 C ATOM 412 OD1 ASP A 58 86.463 28.236 52.133 1.00 17.17 O ATOM 413 OD2 ASP A 58 85.558 29.965 51.081 1.00 15.54 O1- ATOM 414 N GLY A 59 86.509 32.119 48.937 1.00 13.71 N ATOM 415 CA GLY A 59 85.884 32.160 47.625 1.00 16.93 C ATOM 416 C GLY A 59 85.102 30.911 47.213 1.00 19.07 C ATOM 417 O GLY A 59 84.951 30.622 46.017 1.00 20.43 O ATOM 418 N LYS A 60 84.603 30.155 48.185 1.00 15.68 N ATOM 419 CA LYS A 60 83.846 28.941 47.863 1.00 16.76 C ATOM 420 C LYS A 60 82.367 29.025 48.281 1.00 12.67 C ATOM 421 O LYS A 60 81.971 29.918 49.033 1.00 12.36 O ATOM 422 CB LYS A 60 84.485 27.722 48.527 1.00 18.09 C ATOM 423 CG LYS A 60 85.909 27.445 48.133 1.00 20.26 C ATOM 424 CD LYS A 60 86.380 26.221 48.882 1.00 25.20 C ATOM 425 CE LYS A 60 87.887 26.075 48.851 1.00 29.72 C ATOM 426 NZ LYS A 60 88.381 25.962 47.464 1.00 34.86 N1+ ATOM 427 N TYR A 61 81.561 28.099 47.771 1.00 11.70 N ATOM 428 CA TYR A 61 80.142 28.050 48.107 1.00 13.21 C ATOM 429 C TYR A 61 79.917 27.339 49.453 1.00 11.63 C ATOM 430 O TYR A 61 79.274 27.867 50.357 1.00 11.06 O ATOM 431 CB TYR A 61 79.362 27.385 46.966 1.00 10.62 C ATOM 432 CG TYR A 61 79.126 28.332 45.815 1.00 12.43 C ATOM 433 CD1 TYR A 61 80.095 28.530 44.817 1.00 13.23 C ATOM 434 CD2 TYR A 61 77.941 29.064 45.738 1.00 10.10 C ATOM 435 CE1 TYR A 61 79.874 29.443 43.783 1.00 12.30 C ATOM 436 CE2 TYR A 61 77.716 29.965 44.724 1.00 11.65 C ATOM 437 CZ TYR A 61 78.675 30.151 43.753 1.00 11.14 C ATOM 438 OH TYR A 61 78.403 31.035 42.763 1.00 15.21 O ATOM 439 N GLY A 62 80.469 26.144 49.587 1.00 13.53 N ATOM 440 CA GLY A 62 80.313 25.432 50.835 1.00 16.82 C ATOM 441 C GLY A 62 80.258 23.931 50.731 1.00 18.03 C ATOM 442 O GLY A 62 79.333 23.378 50.135 1.00 21.16 O ATOM 443 N ALA A 63 81.237 23.274 51.339 1.00 16.83 N ATOM 444 CA ALA A 63 81.305 21.821 51.343 1.00 16.31 C ATOM 445 C ALA A 63 81.933 21.327 52.645 1.00 16.15 C ATOM 446 O ALA A 63 82.718 22.026 53.269 1.00 17.48 O ATOM 447 CB ALA A 63 82.122 21.329 50.153 1.00 16.39 C ATOM 448 N ARG A 64 81.539 20.144 53.084 1.00 18.36 N ATOM 449 CA ARG A 64 82.094 19.549 54.289 1.00 20.77 C ATOM 450 C ARG A 64 83.247 18.700 53.812 1.00 23.30 C ATOM 451 O ARG A 64 83.108 17.976 52.811 1.00 24.87 O ATOM 452 CB ARG A 64 81.083 18.714 55.036 1.00 17.71 C ATOM 453 CG ARG A 64 81.414 18.538 56.510 1.00 24.52 C ATOM 454 CD ARG A 64 80.566 17.439 57.147 1.00 32.04 C ATOM 455 NE ARG A 64 81.039 16.090 56.799 1.00 43.22 N ATOM 456 CZ ARG A 64 80.668 14.978 57.434 1.00 44.79 C ATOM 457 NH1 ARG A 64 79.801 15.032 58.444 1.00 44.31 N1+ ATOM 458 NH2 ARG A 64 81.177 13.805 57.059 1.00 45.68 N ATOM 459 N ASP A 65 84.399 18.826 54.489 1.00 26.50 N ATOM 460 CA ASP A 65 85.592 18.096 54.112 1.00 29.15 C ATOM 461 C ASP A 65 85.480 16.744 54.746 1.00 31.59 C ATOM 462 O ASP A 65 85.438 16.584 55.966 1.00 31.42 O ATOM 463 CB ASP A 65 86.912 18.780 54.566 1.00 31.16 C ATOM 464 CG ASP A 65 88.203 17.952 54.314 1.00 32.88 C ATOM 465 OD1 ASP A 65 88.277 16.778 54.766 1.00 36.38 O ATOM 466 OD2 ASP A 65 89.128 18.503 53.672 1.00 33.86 O1- ATOM 467 N ALA A 66 85.445 15.749 53.901 1.00 35.49 N ATOM 468 CA ALA A 66 85.339 14.398 54.371 1.00 38.18 C ATOM 469 C ALA A 66 86.402 14.040 55.395 1.00 38.67 C ATOM 470 O ALA A 66 86.042 13.377 56.365 1.00 39.81 O ATOM 471 CB ALA A 66 85.407 13.434 53.201 1.00 36.95 C ATOM 472 N ASP A 67 87.663 14.423 55.277 1.00 38.20 N ATOM 473 CA ASP A 67 88.570 13.955 56.302 1.00 38.74 C ATOM 474 C ASP A 67 88.494 14.746 57.648 1.00 37.99 C ATOM 475 O ASP A 67 88.484 14.175 58.750 1.00 38.59 O ATOM 476 N THR A 68 88.424 16.057 57.465 1.00 39.28 N ATOM 477 CA THR A 68 88.510 17.134 58.470 1.00 37.07 C ATOM 478 C THR A 68 87.237 17.592 59.182 1.00 35.83 C ATOM 479 O THR A 68 87.257 18.219 60.246 1.00 36.56 O ATOM 480 CB THR A 68 89.113 18.293 57.707 1.00 37.40 C ATOM 481 CG2 THR A 68 88.077 19.375 57.486 1.00 33.86 C ATOM 482 OG1 THR A 68 90.208 18.824 58.463 1.00 39.97 O ATOM 483 N LYS A 69 86.156 17.257 58.512 1.00 35.95 N ATOM 484 CA LYS A 69 84.764 17.491 58.882 1.00 34.01 C ATOM 485 C LYS A 69 84.366 18.968 58.968 1.00 29.56 C ATOM 486 O LYS A 69 83.257 19.307 59.410 1.00 31.35 O ATOM 487 CB LYS A 69 84.438 16.750 60.182 1.00 35.44 C ATOM 488 CG LYS A 69 84.524 15.242 60.066 1.00 37.69 C ATOM 489 CD LYS A 69 83.837 14.732 58.799 1.00 43.07 C ATOM 490 CE LYS A 69 84.227 13.290 58.478 1.00 48.08 C ATOM 491 NZ LYS A 69 84.084 12.397 59.659 1.00 53.25 N1+ ATOM 492 N ILE A 70 85.266 19.832 58.531 1.00 23.91 N ATOM 493 CA ILE A 70 85.043 21.261 58.550 1.00 22.66 C ATOM 494 C ILE A 70 84.272 21.722 57.309 1.00 22.38 C ATOM 495 O ILE A 70 84.490 21.226 56.197 1.00 23.94 O ATOM 496 CB ILE A 70 86.396 21.997 58.689 1.00 22.91 C ATOM 497 CG1 ILE A 70 86.955 21.754 60.095 1.00 23.53 C ATOM 498 CG2 ILE A 70 86.248 23.496 58.426 1.00 18.83 C ATOM 499 CD1 ILE A 70 88.261 22.472 60.360 1.00 28.04 C ATOM 500 N TRP A 71 83.374 22.683 57.507 1.00 19.77 N ATOM 501 CA TRP A 71 82.580 23.262 56.431 1.00 17.39 C ATOM 502 C TRP A 71 83.335 24.480 55.905 1.00 15.95 C ATOM 503 O TRP A 71 83.801 25.327 56.688 1.00 13.63 O ATOM 504 CB TRP A 71 81.201 23.697 56.954 1.00 14.71 C ATOM 505 CG TRP A 71 80.220 22.587 57.053 1.00 15.52 C ATOM 506 CD1 TRP A 71 79.934 21.830 58.153 1.00 15.84 C ATOM 507 CD2 TRP A 71 79.400 22.083 55.993 1.00 17.42 C ATOM 508 CE2 TRP A 71 78.648 21.015 56.519 1.00 19.13 C ATOM 509 CE3 TRP A 71 79.235 22.434 54.639 1.00 17.08 C ATOM 510 NE1 TRP A 71 78.989 20.882 57.840 1.00 17.49 N ATOM 511 CZ2 TRP A 71 77.738 20.288 55.737 1.00 18.88 C ATOM 512 CZ3 TRP A 71 78.335 21.713 53.866 1.00 16.67 C ATOM 513 CH2 TRP A 71 77.599 20.654 54.416 1.00 16.54 C ATOM 514 N ASN A 72 83.504 24.543 54.589 1.00 14.69 N ATOM 515 CA ASN A 72 84.191 25.678 53.995 1.00 15.80 C ATOM 516 C ASN A 72 83.183 26.593 53.303 1.00 15.10 C ATOM 517 O ASN A 72 81.973 26.406 53.446 1.00 12.70 O ATOM 518 CB ASN A 72 85.299 25.218 53.029 1.00 17.10 C ATOM 519 CG ASN A 72 84.763 24.485 51.785 1.00 20.67 C ATOM 520 ND2 ASN A 72 85.648 23.742 51.129 1.00 23.65 N ATOM 521 OD1 ASN A 72 83.595 24.607 51.404 1.00 18.73 O ATOM 522 N GLY A 73 83.687 27.630 52.634 1.00 14.33 N ATOM 523 CA GLY A 73 82.821 28.534 51.897 1.00 12.62 C ATOM 524 C GLY A 73 81.842 29.336 52.726 1.00 15.45 C ATOM 525 O GLY A 73 82.019 29.503 53.938 1.00 14.60 O ATOM 526 N MET A 74 80.817 29.864 52.058 1.00 14.81 N ATOM 527 CA MET A 74 79.801 30.664 52.726 1.00 13.23 C ATOM 528 C MET A 74 79.098 29.876 53.828 1.00 12.08 C ATOM 529 O MET A 74 78.817 30.413 54.898 1.00 12.23 O ATOM 530 CB MET A 74 78.788 31.188 51.711 1.00 11.70 C ATOM 531 CG MET A 74 79.367 32.245 50.770 1.00 12.20 C ATOM 532 SD MET A 74 78.183 32.856 49.574 1.00 11.38 S ATOM 533 CE MET A 74 78.205 31.474 48.396 1.00 8.06 C ATOM 534 N VAL A 75 78.832 28.603 53.557 1.00 12.62 N ATOM 535 CA VAL A 75 78.175 27.718 54.509 1.00 12.02 C ATOM 536 C VAL A 75 78.987 27.685 55.795 1.00 14.25 C ATOM 537 O VAL A 75 78.425 27.802 56.875 1.00 14.47 O ATOM 538 CB VAL A 75 78.078 26.293 53.964 1.00 12.72 C ATOM 539 CG1 VAL A 75 77.431 25.349 55.034 1.00 9.03 C ATOM 540 CG2 VAL A 75 77.285 26.303 52.643 1.00 14.57 C ATOM 541 N GLY A 76 80.304 27.527 55.660 1.00 14.93 N ATOM 542 CA GLY A 76 81.187 27.496 56.817 1.00 14.74 C ATOM 543 C GLY A 76 81.138 28.795 57.610 1.00 14.13 C ATOM 544 O GLY A 76 81.098 28.783 58.846 1.00 12.83 O ATOM 545 N GLU A 77 81.104 29.925 56.914 1.00 14.23 N ATOM 546 CA GLU A 77 81.040 31.208 57.617 1.00 14.80 C ATOM 547 C GLU A 77 79.770 31.346 58.455 1.00 13.74 C ATOM 548 O GLU A 77 79.780 31.979 59.512 1.00 15.44 O ATOM 549 CB GLU A 77 81.222 32.367 56.645 1.00 15.41 C ATOM 550 CG GLU A 77 82.645 32.387 56.115 1.00 21.95 C ATOM 551 CD GLU A 77 82.997 33.628 55.339 1.00 29.93 C ATOM 552 OE1 GLU A 77 82.089 34.400 54.965 1.00 33.43 O ATOM 553 OE2 GLU A 77 84.205 33.838 55.087 1.00 34.40 O1- ATOM 554 N LEU A 78 78.694 30.696 58.012 1.00 11.97 N ATOM 555 CA LEU A 78 77.424 30.705 58.729 1.00 10.12 C ATOM 556 C LEU A 78 77.485 29.691 59.891 1.00 12.66 C ATOM 557 O LEU A 78 77.099 29.998 61.024 1.00 13.03 O ATOM 558 CB LEU A 78 76.301 30.310 57.765 1.00 11.17 C ATOM 559 CG LEU A 78 75.311 31.315 57.154 1.00 15.50 C ATOM 560 CD1 LEU A 78 75.798 32.743 57.170 1.00 7.81 C ATOM 561 CD2 LEU A 78 74.907 30.828 55.759 1.00 13.21 C ATOM 562 N VAL A 79 78.016 28.503 59.616 1.00 11.93 N ATOM 563 CA VAL A 79 78.120 27.432 60.610 1.00 14.48 C ATOM 564 C VAL A 79 78.990 27.786 61.819 1.00 13.76 C ATOM 565 O VAL A 79 78.652 27.441 62.963 1.00 11.12 O ATOM 566 CB VAL A 79 78.640 26.128 59.947 1.00 13.16 C ATOM 567 CG1 VAL A 79 79.112 25.119 60.989 1.00 13.21 C ATOM 568 CG2 VAL A 79 77.530 25.513 59.078 1.00 12.89 C ATOM 569 N TYR A 80 80.093 28.486 61.553 1.00 12.66 N ATOM 570 CA TYR A 80 81.019 28.859 62.607 1.00 14.18 C ATOM 571 C TYR A 80 80.759 30.254 63.127 1.00 14.79 C ATOM 572 O TYR A 80 81.540 30.787 63.915 1.00 15.69 O ATOM 573 CB TYR A 80 82.468 28.679 62.145 1.00 12.83 C ATOM 574 CG TYR A 80 82.686 27.254 61.731 1.00 14.27 C ATOM 575 CD1 TYR A 80 82.711 26.215 62.671 1.00 10.64 C ATOM 576 CD2 TYR A 80 82.879 26.922 60.385 1.00 10.90 C ATOM 577 CE1 TYR A 80 82.871 24.893 62.270 1.00 11.49 C ATOM 578 CE2 TYR A 80 83.039 25.606 59.980 1.00 10.82 C ATOM 579 CZ TYR A 80 83.013 24.602 60.922 1.00 13.70 C ATOM 580 OH TYR A 80 83.134 23.305 60.524 1.00 14.59 O ATOM 581 N GLY A 81 79.663 30.846 62.671 1.00 12.44 N ATOM 582 CA GLY A 81 79.280 32.155 63.148 1.00 13.16 C ATOM 583 C GLY A 81 80.057 33.362 62.696 1.00 17.69 C ATOM 584 O GLY A 81 80.009 34.395 63.352 1.00 19.21 O ATOM 585 N LYS A 82 80.791 33.243 61.598 1.00 18.01 N ATOM 586 CA LYS A 82 81.539 34.375 61.073 1.00 17.59 C ATOM 587 C LYS A 82 80.592 35.364 60.362 1.00 17.13 C ATOM 588 O LYS A 82 80.870 36.561 60.297 1.00 19.48 O ATOM 589 CB LYS A 82 82.628 33.886 60.131 1.00 18.46 C ATOM 590 CG LYS A 82 83.538 32.863 60.765 1.00 27.59 C ATOM 591 CD LYS A 82 84.122 33.382 62.073 1.00 30.59 C ATOM 592 CE LYS A 82 85.037 32.348 62.734 1.00 32.89 C ATOM 593 NZ LYS A 82 86.318 32.185 61.979 1.00 35.36 N1+ ATOM 594 N ALA A 83 79.471 34.862 59.846 1.00 14.42 N ATOM 595 CA ALA A 83 78.486 35.711 59.170 1.00 15.46 C ATOM 596 C ALA A 83 77.108 35.374 59.704 1.00 14.10 C ATOM 597 O ALA A 83 76.882 34.276 60.225 1.00 15.81 O ATOM 598 CB ALA A 83 78.535 35.530 57.623 1.00 8.11 C ATOM 599 N ASP A 84 76.185 36.317 59.545 1.00 12.85 N ATOM 600 CA ASP A 84 74.814 36.171 60.014 1.00 13.79 C ATOM 601 C ASP A 84 73.839 35.695 58.942 1.00 14.38 C ATOM 602 O ASP A 84 72.784 35.122 59.249 1.00 11.39 O ATOM 603 CB ASP A 84 74.338 37.522 60.546 1.00 15.34 C ATOM 604 CG ASP A 84 75.211 38.024 61.680 1.00 20.85 C ATOM 605 OD1 ASP A 84 75.273 37.322 62.709 1.00 21.07 O ATOM 606 OD2 ASP A 84 75.860 39.083 61.538 1.00 19.09 O1- ATOM 607 N ILE A 85 74.194 35.934 57.685 1.00 12.93 N ATOM 608 CA ILE A 85 73.319 35.576 56.588 1.00 11.31 C ATOM 609 C ILE A 85 74.153 35.501 55.303 1.00 11.99 C ATOM 610 O ILE A 85 75.163 36.180 55.169 1.00 11.84 O ATOM 611 CB ILE A 85 72.187 36.648 56.463 1.00 10.48 C ATOM 612 CG1 ILE A 85 71.075 36.187 55.514 1.00 7.32 C ATOM 613 CG2 ILE A 85 72.771 37.995 56.037 1.00 9.96 C ATOM 614 CD1 ILE A 85 69.819 37.032 55.594 1.00 6.60 C ATOM 615 N ALA A 86 73.741 34.625 54.396 1.00 11.86 N ATOM 616 CA ALA A 86 74.409 34.448 53.116 1.00 12.32 C ATOM 617 C ALA A 86 73.374 34.764 52.064 1.00 10.18 C ATOM 618 O ALA A 86 72.306 34.177 52.039 1.00 8.25 O ATOM 619 CB ALA A 86 74.913 33.004 52.942 1.00 11.03 C ATOM 620 N ILE A 87 73.665 35.791 51.278 1.00 11.98 N ATOM 621 CA ILE A 87 72.789 36.217 50.198 1.00 12.25 C ATOM 622 C ILE A 87 73.663 36.031 48.950 1.00 12.26 C ATOM 623 O ILE A 87 74.475 36.900 48.590 1.00 11.35 O ATOM 624 CB ILE A 87 72.313 37.662 50.412 1.00 9.85 C ATOM 625 CG1 ILE A 87 71.480 37.723 51.712 1.00 6.78 C ATOM 626 CG2 ILE A 87 71.443 38.101 49.229 1.00 9.20 C ATOM 627 CD1 ILE A 87 71.099 39.120 52.154 1.00 10.68 C ATOM 628 N ALA A 88 73.515 34.842 48.361 1.00 12.27 N ATOM 629 CA ALA A 88 74.284 34.386 47.206 1.00 14.39 C ATOM 630 C ALA A 88 73.559 33.292 46.382 1.00 14.13 C ATOM 631 O ALA A 88 72.490 32.797 46.781 1.00 13.44 O ATOM 632 CB ALA A 88 75.628 33.817 47.728 1.00 8.27 C ATOM 633 N PRO A 89 74.096 32.950 45.182 1.00 14.13 N ATOM 634 CA PRO A 89 73.481 31.899 44.353 1.00 13.07 C ATOM 635 C PRO A 89 73.870 30.552 45.010 1.00 12.84 C ATOM 636 O PRO A 89 74.622 29.748 44.464 1.00 12.08 O ATOM 637 CB PRO A 89 74.154 32.096 42.988 1.00 10.86 C ATOM 638 CG PRO A 89 75.484 32.696 43.343 1.00 14.00 C ATOM 639 CD PRO A 89 75.146 33.665 44.431 1.00 13.26 C ATOM 640 N LEU A 90 73.412 30.387 46.251 1.00 14.26 N ATOM 641 CA LEU A 90 73.689 29.224 47.077 1.00 11.09 C ATOM 642 C LEU A 90 72.529 28.228 46.973 1.00 10.39 C ATOM 643 O LEU A 90 71.395 28.493 47.385 1.00 11.07 O ATOM 644 CB LEU A 90 73.892 29.679 48.533 1.00 12.69 C ATOM 645 CG LEU A 90 74.326 28.605 49.525 1.00 13.45 C ATOM 646 CD1 LEU A 90 75.772 28.173 49.198 1.00 13.87 C ATOM 647 CD2 LEU A 90 74.209 29.157 50.956 1.00 13.58 C ATOM 648 N THR A 91 72.834 27.075 46.393 1.00 13.30 N ATOM 649 CA THR A 91 71.846 26.030 46.183 1.00 14.20 C ATOM 650 C THR A 91 71.340 25.370 47.465 1.00 13.18 C ATOM 651 O THR A 91 72.132 24.990 48.337 1.00 12.02 O ATOM 652 CB THR A 91 72.426 24.940 45.246 1.00 14.12 C ATOM 653 CG2 THR A 91 71.371 23.886 44.886 1.00 10.96 C ATOM 654 OG1 THR A 91 72.924 25.566 44.060 1.00 11.91 O ATOM 655 N ILE A 92 70.016 25.239 47.555 1.00 13.29 N ATOM 656 CA ILE A 92 69.358 24.575 48.682 1.00 12.14 C ATOM 657 C ILE A 92 69.586 23.070 48.474 1.00 13.64 C ATOM 658 O ILE A 92 69.136 22.510 47.474 1.00 17.37 O ATOM 659 CB ILE A 92 67.823 24.873 48.676 1.00 10.29 C ATOM 660 CG1 ILE A 92 67.570 26.365 48.940 1.00 12.51 C ATOM 661 CG2 ILE A 92 67.095 23.997 49.695 1.00 11.67 C ATOM 662 CD1 ILE A 92 66.157 26.891 48.571 1.00 9.01 C ATOM 663 N THR A 93 70.372 22.440 49.344 1.00 13.48 N ATOM 664 CA THR A 93 70.602 20.996 49.246 1.00 13.13 C ATOM 665 C THR A 93 70.304 20.355 50.603 1.00 13.56 C ATOM 666 O THR A 93 70.230 21.048 51.618 1.00 9.98 O ATOM 667 CB THR A 93 72.057 20.646 48.817 1.00 12.51 C ATOM 668 CG2 THR A 93 72.424 21.388 47.527 1.00 12.36 C ATOM 669 OG1 THR A 93 72.978 21.007 49.860 1.00 10.23 O ATOM 670 N LEU A 94 70.111 19.039 50.608 1.00 12.69 N ATOM 671 CA LEU A 94 69.837 18.313 51.841 1.00 15.19 C ATOM 672 C LEU A 94 71.003 18.379 52.858 1.00 15.26 C ATOM 673 O LEU A 94 70.769 18.690 54.033 1.00 15.68 O ATOM 674 CB LEU A 94 69.462 16.858 51.525 1.00 16.82 C ATOM 675 CG LEU A 94 69.487 15.878 52.703 1.00 18.30 C ATOM 676 CD1 LEU A 94 68.331 16.132 53.658 1.00 17.47 C ATOM 677 CD2 LEU A 94 69.477 14.457 52.165 1.00 20.27 C ATOM 678 N VAL A 95 72.242 18.132 52.419 1.00 14.43 N ATOM 679 CA VAL A 95 73.379 18.171 53.344 1.00 14.18 C ATOM 680 C VAL A 95 73.624 19.543 53.967 1.00 14.75 C ATOM 681 O VAL A 95 74.153 19.644 55.095 1.00 13.88 O ATOM 682 CB VAL A 95 74.684 17.614 52.720 1.00 15.10 C ATOM 683 CG1 VAL A 95 74.474 16.165 52.324 1.00 20.25 C ATOM 684 CG2 VAL A 95 75.111 18.432 51.525 1.00 17.47 C ATOM 685 N ARG A 96 73.258 20.600 53.241 1.00 11.78 N ATOM 686 CA ARG A 96 73.398 21.943 53.774 1.00 10.14 C ATOM 687 C ARG A 96 72.246 22.270 54.714 1.00 12.09 C ATOM 688 O ARG A 96 72.454 22.839 55.780 1.00 10.76 O ATOM 689 CB ARG A 96 73.441 22.963 52.655 1.00 12.48 C ATOM 690 CG ARG A 96 74.743 22.907 51.855 1.00 11.47 C ATOM 691 CD ARG A 96 74.675 23.856 50.664 1.00 11.33 C ATOM 692 NE ARG A 96 75.938 23.875 49.926 1.00 14.44 N ATOM 693 CZ ARG A 96 76.093 24.400 48.716 1.00 11.92 C ATOM 694 NH1 ARG A 96 75.057 24.942 48.088 1.00 8.65 N1+ ATOM 695 NH2 ARG A 96 77.301 24.456 48.178 1.00 9.36 N ATOM 696 N GLU A 97 71.033 21.877 54.338 1.00 13.72 N ATOM 697 CA GLU A 97 69.879 22.167 55.174 1.00 16.39 C ATOM 698 C GLU A 97 69.915 21.469 56.542 1.00 17.35 C ATOM 699 O GLU A 97 69.159 21.839 57.470 1.00 14.80 O ATOM 700 CB GLU A 97 68.572 21.882 54.437 1.00 18.38 C ATOM 701 CG GLU A 97 67.420 22.624 55.087 1.00 23.95 C ATOM 702 CD GLU A 97 66.543 23.339 54.111 1.00 27.09 C ATOM 703 OE1 GLU A 97 65.352 23.454 54.402 1.00 29.49 O ATOM 704 OE2 GLU A 97 67.024 23.806 53.066 1.00 32.40 O1- ATOM 705 N GLU A 98 70.809 20.489 56.666 1.00 13.84 N ATOM 706 CA GLU A 98 70.991 19.772 57.918 1.00 17.11 C ATOM 707 C GLU A 98 71.828 20.609 58.875 1.00 16.12 C ATOM 708 O GLU A 98 71.860 20.337 60.075 1.00 19.28 O ATOM 709 CB GLU A 98 71.686 18.419 57.685 1.00 17.80 C ATOM 710 CG GLU A 98 70.766 17.354 57.107 1.00 27.23 C ATOM 711 CD GLU A 98 71.490 16.063 56.718 1.00 33.13 C ATOM 712 OE1 GLU A 98 70.855 14.992 56.786 1.00 34.82 O ATOM 713 OE2 GLU A 98 72.681 16.114 56.327 1.00 35.07 O1- ATOM 714 N VAL A 99 72.524 21.616 58.357 1.00 14.05 N ATOM 715 CA VAL A 99 73.352 22.427 59.226 1.00 12.55 C ATOM 716 C VAL A 99 73.020 23.903 59.234 1.00 13.02 C ATOM 717 O VAL A 99 73.440 24.610 60.129 1.00 13.73 O ATOM 718 CB VAL A 99 74.896 22.225 58.984 1.00 15.49 C ATOM 719 CG1 VAL A 99 75.318 20.817 59.369 1.00 17.36 C ATOM 720 CG2 VAL A 99 75.300 22.539 57.529 1.00 13.53 C ATOM 721 N ILE A 100 72.319 24.384 58.210 1.00 12.58 N ATOM 722 CA ILE A 100 71.914 25.795 58.138 1.00 11.05 C ATOM 723 C ILE A 100 70.439 25.874 57.690 1.00 11.48 C ATOM 724 O ILE A 100 69.843 24.871 57.297 1.00 10.30 O ATOM 725 CB ILE A 100 72.822 26.638 57.158 1.00 11.68 C ATOM 726 CG1 ILE A 100 72.720 26.121 55.705 1.00 12.18 C ATOM 727 CG2 ILE A 100 74.278 26.719 57.684 1.00 10.02 C ATOM 728 CD1 ILE A 100 73.626 26.843 54.689 1.00 10.62 C ATOM 729 N ASP A 101 69.830 27.040 57.843 1.00 10.38 N ATOM 730 CA ASP A 101 68.463 27.223 57.400 1.00 12.69 C ATOM 731 C ASP A 101 68.454 27.959 56.062 1.00 11.60 C ATOM 732 O ASP A 101 69.287 28.824 55.829 1.00 11.57 O ATOM 733 CB ASP A 101 67.672 28.056 58.412 1.00 13.97 C ATOM 734 CG ASP A 101 67.225 27.251 59.617 1.00 17.64 C ATOM 735 OD1 ASP A 101 66.985 26.045 59.481 1.00 20.17 O ATOM 736 OD2 ASP A 101 67.099 27.839 60.705 1.00 19.30 O1- ATOM 737 N PHE A 102 67.475 27.641 55.220 1.00 11.95 N ATOM 738 CA PHE A 102 67.305 28.289 53.918 1.00 11.40 C ATOM 739 C PHE A 102 65.887 28.813 53.797 1.00 12.33 C ATOM 740 O PHE A 102 64.944 28.166 54.256 1.00 13.00 O ATOM 741 CB PHE A 102 67.454 27.288 52.774 1.00 9.96 C ATOM 742 CG PHE A 102 68.866 26.956 52.419 1.00 10.92 C ATOM 743 CD1 PHE A 102 69.613 27.816 51.636 1.00 11.39 C ATOM 744 CD2 PHE A 102 69.414 25.741 52.786 1.00 10.61 C ATOM 745 CE1 PHE A 102 70.882 27.463 51.216 1.00 8.55 C ATOM 746 CE2 PHE A 102 70.672 25.378 52.375 1.00 12.74 C ATOM 747 CZ PHE A 102 71.414 26.241 51.582 1.00 11.56 C ATOM 748 N SER A 103 65.731 29.972 53.156 1.00 14.02 N ATOM 749 CA SER A 103 64.404 30.516 52.891 1.00 11.92 C ATOM 750 C SER A 103 63.892 29.683 51.705 1.00 14.93 C ATOM 751 O SER A 103 64.638 28.860 51.149 1.00 14.70 O ATOM 752 CB SER A 103 64.510 31.972 52.413 1.00 11.31 C ATOM 753 OG SER A 103 65.208 32.051 51.170 1.00 8.93 O ATOM 754 N LYS A 104 62.632 29.884 51.317 1.00 13.94 N ATOM 755 CA LYS A 104 62.103 29.221 50.129 1.00 14.56 C ATOM 756 C LYS A 104 62.958 29.831 49.004 1.00 13.01 C ATOM 757 O LYS A 104 63.498 30.936 49.145 1.00 13.19 O ATOM 758 CB LYS A 104 60.622 29.575 49.913 1.00 18.92 C ATOM 759 CG LYS A 104 59.666 28.988 50.946 1.00 19.91 C ATOM 760 CD LYS A 104 59.902 27.515 51.139 1.00 15.10 C ATOM 761 CE LYS A 104 58.940 26.927 52.179 1.00 17.09 C ATOM 762 NZ LYS A 104 59.135 27.381 53.588 1.00 10.50 N1+ ATOM 763 N PRO A 105 63.065 29.149 47.860 1.00 14.71 N ATOM 764 CA PRO A 105 63.894 29.717 46.787 1.00 13.32 C ATOM 765 C PRO A 105 63.569 31.110 46.210 1.00 13.54 C ATOM 766 O PRO A 105 62.403 31.477 46.043 1.00 12.08 O ATOM 767 CB PRO A 105 63.875 28.621 45.716 1.00 13.68 C ATOM 768 CG PRO A 105 62.614 27.866 45.973 1.00 16.76 C ATOM 769 CD PRO A 105 62.463 27.858 47.463 1.00 15.43 C ATOM 770 N PHE A 106 64.618 31.907 45.981 1.00 10.75 N ATOM 771 CA PHE A 106 64.453 33.215 45.366 1.00 11.17 C ATOM 772 C PHE A 106 64.741 33.102 43.846 1.00 10.28 C ATOM 773 O PHE A 106 64.480 34.032 43.093 1.00 11.89 O ATOM 774 CB PHE A 106 65.339 34.295 46.033 1.00 11.91 C ATOM 775 CG PHE A 106 66.835 34.066 45.887 1.00 12.13 C ATOM 776 CD1 PHE A 106 67.503 34.426 44.718 1.00 8.95 C ATOM 777 CD2 PHE A 106 67.569 33.524 46.934 1.00 8.69 C ATOM 778 CE1 PHE A 106 68.870 34.255 44.592 1.00 12.91 C ATOM 779 CE2 PHE A 106 68.943 33.349 46.824 1.00 11.38 C ATOM 780 CZ PHE A 106 69.600 33.713 45.650 1.00 12.99 C ATOM 781 N MET A 107 65.267 31.960 43.413 1.00 11.19 N ATOM 782 CA MET A 107 65.560 31.728 41.996 1.00 13.15 C ATOM 783 C MET A 107 65.527 30.217 41.709 1.00 15.50 C ATOM 784 O MET A 107 66.009 29.414 42.510 1.00 15.28 O ATOM 785 CB MET A 107 66.925 32.327 41.667 1.00 14.12 C ATOM 786 CG MET A 107 67.185 32.642 40.222 1.00 19.90 C ATOM 787 SD MET A 107 68.655 33.706 40.056 1.00 22.30 S ATOM 788 CE MET A 107 68.123 34.822 38.810 1.00 20.01 C ATOM 789 N SER A 108 64.902 29.830 40.586 1.00 14.29 N ATOM 790 CA SER A 108 64.763 28.421 40.217 1.00 18.29 C ATOM 791 C SER A 108 65.781 28.133 39.104 1.00 20.28 C ATOM 792 O SER A 108 65.965 28.948 38.191 1.00 21.12 O ATOM 793 CB SER A 108 63.338 28.094 39.744 1.00 18.11 C ATOM 794 OG SER A 108 62.391 28.323 40.772 1.00 20.88 O ATOM 795 N LEU A 109 66.450 26.986 39.188 1.00 17.81 N ATOM 796 CA LEU A 109 67.474 26.640 38.207 1.00 16.31 C ATOM 797 C LEU A 109 67.687 25.142 38.088 1.00 14.59 C ATOM 798 O LEU A 109 66.974 24.354 38.720 1.00 13.95 O ATOM 799 CB LEU A 109 68.817 27.363 38.519 1.00 13.90 C ATOM 800 CG LEU A 109 69.563 27.187 39.870 1.00 17.23 C ATOM 801 CD1 LEU A 109 68.623 27.404 41.046 1.00 14.37 C ATOM 802 CD2 LEU A 109 70.200 25.815 39.937 1.00 13.31 C ATOM 803 N GLY A 110 68.673 24.774 37.281 1.00 15.20 N ATOM 804 CA GLY A 110 69.018 23.383 37.093 1.00 13.90 C ATOM 805 C GLY A 110 70.371 23.294 36.423 1.00 12.67 C ATOM 806 O GLY A 110 70.788 24.243 35.738 1.00 12.88 O ATOM 807 N ILE A 111 71.063 22.169 36.597 1.00 13.88 N ATOM 808 CA ILE A 111 72.367 21.967 35.978 1.00 14.18 C ATOM 809 C ILE A 111 72.152 21.898 34.458 1.00 15.06 C ATOM 810 O ILE A 111 71.163 21.351 33.985 1.00 14.06 O ATOM 811 CB ILE A 111 73.033 20.658 36.497 1.00 13.83 C ATOM 812 CG1 ILE A 111 73.314 20.786 37.994 1.00 12.21 C ATOM 813 CG2 ILE A 111 74.366 20.369 35.750 1.00 9.10 C ATOM 814 CD1 ILE A 111 73.613 19.445 38.676 1.00 12.01 C ATOM 815 N SER A 112 73.059 22.490 33.697 1.00 15.51 N ATOM 816 CA SER A 112 72.941 22.466 32.239 1.00 14.66 C ATOM 817 C SER A 112 74.344 22.368 31.647 1.00 15.02 C ATOM 818 O SER A 112 75.331 22.308 32.380 1.00 14.35 O ATOM 819 CB SER A 112 72.227 23.735 31.738 1.00 15.00 C ATOM 820 OG SER A 112 72.933 24.907 32.144 1.00 18.18 O ATOM 821 N ILE A 113 74.421 22.367 30.322 1.00 14.96 N ATOM 822 CA ILE A 113 75.690 22.287 29.594 1.00 13.90 C ATOM 823 C ILE A 113 76.056 23.570 28.826 1.00 13.76 C ATOM 824 O ILE A 113 75.240 24.144 28.097 1.00 11.95 O ATOM 825 CB ILE A 113 75.634 21.143 28.548 1.00 16.75 C ATOM 826 CG1 ILE A 113 75.203 19.839 29.228 1.00 18.27 C ATOM 827 CG2 ILE A 113 76.986 20.998 27.859 1.00 15.55 C ATOM 828 CD1 ILE A 113 74.915 18.682 28.294 1.00 16.63 C ATOM 829 N MET A 114 77.289 24.022 29.001 1.00 14.70 N ATOM 830 CA MET A 114 77.781 25.185 28.292 1.00 13.09 C ATOM 831 C MET A 114 78.825 24.719 27.293 1.00 15.25 C ATOM 832 O MET A 114 79.819 24.093 27.671 1.00 14.09 O ATOM 833 CB MET A 114 78.455 26.181 29.228 1.00 14.16 C ATOM 834 CG MET A 114 79.207 27.303 28.468 1.00 11.33 C ATOM 835 SD MET A 114 80.131 28.406 29.531 1.00 15.01 S ATOM 836 CE MET A 114 78.765 29.120 30.485 1.00 12.61 C ATOM 837 N ILE A 115 78.581 25.003 26.014 1.00 15.25 N ATOM 838 CA ILE A 115 79.532 24.665 24.967 1.00 13.95 C ATOM 839 C ILE A 115 80.007 25.934 24.234 1.00 14.52 C ATOM 840 O ILE A 115 79.355 26.965 24.251 1.00 13.52 O ATOM 841 CB ILE A 115 78.923 23.712 23.894 1.00 11.11 C ATOM 842 CG1 ILE A 115 77.682 24.348 23.258 1.00 13.44 C ATOM 843 CG2 ILE A 115 78.579 22.369 24.514 1.00 11.22 C ATOM 844 CD1 ILE A 115 77.162 23.603 22.047 1.00 13.92 C ATOM 845 N LYS A 116 81.159 25.767 23.620 1.00 16.32 N ATOM 846 CA LYS A 116 81.673 26.775 22.728 1.00 15.79 C ATOM 847 C LYS A 116 80.822 26.620 21.473 1.00 15.15 C ATOM 848 O LYS A 116 80.614 25.498 21.028 1.00 13.29 O ATOM 849 CB LYS A 116 83.153 26.498 22.434 1.00 15.41 C ATOM 850 CG LYS A 116 83.773 27.411 21.411 1.00 16.68 C ATOM 851 CD LYS A 116 84.301 28.691 22.043 1.00 22.71 C ATOM 852 CE LYS A 116 85.170 29.457 21.073 1.00 27.69 C ATOM 853 NZ LYS A 116 86.314 28.635 20.585 1.00 29.13 N1+ ATOM 854 N LYS A 117 80.308 27.688 20.865 1.00 13.91 N ATOM 855 CA LYS A 117 79.436 27.532 19.695 1.00 14.48 C ATOM 856 C LYS A 117 80.044 26.621 18.631 1.00 13.41 C ATOM 857 O LYS A 117 81.201 26.807 18.241 1.00 15.34 O ATOM 858 CB LYS A 117 79.089 28.893 19.090 1.00 13.35 C ATOM 859 CG LYS A 117 78.131 29.730 19.940 1.00 19.33 C ATOM 860 CD LYS A 117 77.853 31.073 19.273 1.00 19.58 C ATOM 861 CE LYS A 117 77.039 31.996 20.164 1.00 22.29 C ATOM 862 NZ LYS A 117 75.662 31.490 20.394 1.00 28.40 N1+ ATOM 863 N GLY A 118 79.278 25.637 18.179 1.00 14.42 N ATOM 864 CA GLY A 118 79.765 24.735 17.153 1.00 17.73 C ATOM 865 C GLY A 118 80.217 23.384 17.669 1.00 19.72 C ATOM 866 O GLY A 118 80.563 22.495 16.882 1.00 21.59 O ATOM 867 N THR A 119 80.259 23.222 18.988 1.00 17.20 N ATOM 868 CA THR A 119 80.670 21.943 19.571 1.00 15.95 C ATOM 869 C THR A 119 79.550 20.947 19.278 1.00 16.06 C ATOM 870 O THR A 119 78.383 21.226 19.549 1.00 16.85 O ATOM 871 CB THR A 119 80.901 22.065 21.109 1.00 15.58 C ATOM 872 CG2 THR A 119 81.325 20.736 21.738 1.00 11.65 C ATOM 873 OG1 THR A 119 81.902 23.061 21.359 1.00 15.44 O ATOM 874 N PRO A 120 79.896 19.778 18.698 1.00 18.60 N ATOM 875 CA PRO A 120 78.979 18.690 18.333 1.00 20.43 C ATOM 876 C PRO A 120 78.411 17.962 19.550 1.00 20.53 C ATOM 877 O PRO A 120 78.619 16.766 19.699 1.00 17.75 O ATOM 878 CB PRO A 120 79.875 17.728 17.546 1.00 21.02 C ATOM 879 CG PRO A 120 81.169 18.442 17.347 1.00 20.50 C ATOM 880 CD PRO A 120 81.292 19.356 18.492 1.00 19.09 C ATOM 881 N ILE A 121 77.725 18.698 20.424 1.00 22.65 N ATOM 882 CA ILE A 121 77.124 18.155 21.646 1.00 20.65 C ATOM 883 C ILE A 121 75.738 18.753 21.815 1.00 20.85 C ATOM 884 O ILE A 121 75.577 19.972 21.781 1.00 23.41 O ATOM 885 CB ILE A 121 78.004 18.511 22.903 1.00 20.24 C ATOM 886 CG1 ILE A 121 79.306 17.695 22.900 1.00 20.16 C ATOM 887 CG2 ILE A 121 77.241 18.255 24.205 1.00 22.10 C ATOM 888 CD1 ILE A 121 79.086 16.183 23.013 1.00 15.77 C ATOM 889 N GLU A 122 74.734 17.896 21.973 1.00 21.60 N ATOM 890 CA GLU A 122 73.370 18.368 22.161 1.00 22.01 C ATOM 891 C GLU A 122 72.785 18.011 23.528 1.00 24.94 C ATOM 892 O GLU A 122 71.763 18.573 23.926 1.00 25.01 O ATOM 893 N SER A 123 73.454 17.125 24.275 1.00 23.02 N ATOM 894 CA SER A 123 72.952 16.673 25.579 1.00 19.57 C ATOM 895 C SER A 123 74.018 16.007 26.457 1.00 19.46 C ATOM 896 O SER A 123 75.168 15.860 26.054 1.00 14.65 O ATOM 897 CB SER A 123 71.816 15.661 25.370 1.00 21.40 C ATOM 898 OG SER A 123 72.299 14.464 24.756 1.00 20.99 O ATOM 899 N ALA A 124 73.612 15.625 27.672 1.00 20.71 N ATOM 900 CA ALA A 124 74.495 14.951 28.627 1.00 19.30 C ATOM 901 C ALA A 124 74.778 13.546 28.109 1.00 20.93 C ATOM 902 O ALA A 124 75.879 13.036 28.275 1.00 21.62 O ATOM 903 CB ALA A 124 73.848 14.882 30.011 1.00 19.25 C ATOM 904 N GLU A 125 73.778 12.921 27.484 1.00 22.69 N ATOM 905 CA GLU A 125 73.970 11.593 26.925 1.00 24.22 C ATOM 906 C GLU A 125 75.111 11.682 25.893 1.00 23.56 C ATOM 907 O GLU A 125 76.022 10.849 25.897 1.00 23.22 O ATOM 908 CB GLU A 125 72.683 11.066 26.288 1.00 26.02 C ATOM 909 CG GLU A 125 72.732 9.547 26.023 1.00 36.24 C ATOM 910 CD GLU A 125 71.561 9.026 25.188 1.00 39.21 C ATOM 911 OE1 GLU A 125 70.501 9.693 25.160 1.00 44.30 O ATOM 912 OE2 GLU A 125 71.701 7.949 24.559 1.00 41.07 O1- ATOM 913 N ASP A 126 75.100 12.734 25.073 1.00 21.67 N ATOM 914 CA ASP A 126 76.149 12.943 24.075 1.00 22.28 C ATOM 915 C ASP A 126 77.539 13.027 24.724 1.00 22.69 C ATOM 916 O ASP A 126 78.490 12.422 24.222 1.00 23.45 O ATOM 917 CB ASP A 126 75.902 14.215 23.249 1.00 24.28 C ATOM 918 CG ASP A 126 74.771 14.070 22.241 1.00 27.90 C ATOM 919 OD1 ASP A 126 74.379 15.105 21.683 1.00 32.87 O ATOM 920 OD2 ASP A 126 74.268 12.957 21.981 1.00 31.59 O1- ATOM 921 N LEU A 127 77.662 13.781 25.821 1.00 21.16 N ATOM 922 CA LEU A 127 78.950 13.913 26.515 1.00 19.90 C ATOM 923 C LEU A 127 79.480 12.577 27.025 1.00 21.18 C ATOM 924 O LEU A 127 80.655 12.253 26.850 1.00 20.31 O ATOM 925 CB LEU A 127 78.852 14.891 27.686 1.00 17.79 C ATOM 926 CG LEU A 127 78.700 16.355 27.304 1.00 18.90 C ATOM 927 CD1 LEU A 127 78.573 17.172 28.558 1.00 21.47 C ATOM 928 CD2 LEU A 127 79.901 16.820 26.489 1.00 21.06 C ATOM 929 N SER A 128 78.597 11.811 27.655 1.00 22.25 N ATOM 930 CA SER A 128 78.936 10.508 28.201 1.00 25.74 C ATOM 931 C SER A 128 79.386 9.496 27.140 1.00 28.76 C ATOM 932 O SER A 128 80.320 8.726 27.370 1.00 31.27 O ATOM 933 CB SER A 128 77.728 9.947 28.959 1.00 26.82 C ATOM 934 OG SER A 128 76.646 9.682 28.073 1.00 26.58 O ATOM 935 N LYS A 129 78.720 9.505 25.986 1.00 30.27 N ATOM 936 CA LYS A 129 79.015 8.581 24.890 1.00 31.32 C ATOM 937 C LYS A 129 80.276 8.886 24.072 1.00 33.42 C ATOM 938 O LYS A 129 80.492 8.269 23.026 1.00 37.08 O ATOM 939 CB LYS A 129 77.824 8.516 23.939 1.00 26.28 C ATOM 940 CG LYS A 129 76.580 7.954 24.566 1.00 28.86 C ATOM 941 CD LYS A 129 75.449 7.875 23.555 1.00 30.21 C ATOM 942 CE LYS A 129 74.637 6.593 23.726 1.00 35.03 C ATOM 943 NZ LYS A 129 74.094 6.430 25.110 1.00 36.91 N1+ ATOM 944 N GLN A 130 81.131 9.787 24.550 1.00 31.98 N ATOM 945 CA GLN A 130 82.332 10.143 23.794 1.00 29.82 C ATOM 946 C GLN A 130 83.493 10.614 24.661 1.00 30.38 C ATOM 947 O GLN A 130 83.324 10.912 25.846 1.00 29.31 O ATOM 948 CB GLN A 130 81.994 11.205 22.739 1.00 28.01 C ATOM 949 CG GLN A 130 81.439 12.519 23.296 1.00 23.04 C ATOM 950 CD GLN A 130 82.534 13.438 23.757 1.00 22.31 C ATOM 951 NE2 GLN A 130 82.562 13.748 25.053 1.00 21.03 N ATOM 952 OE1 GLN A 130 83.369 13.849 22.958 1.00 25.21 O ATOM 953 N THR A 131 84.668 10.742 24.044 1.00 32.14 N ATOM 954 CA THR A 131 85.837 11.149 24.798 1.00 31.29 C ATOM 955 C THR A 131 86.624 12.323 24.249 1.00 29.88 C ATOM 956 O THR A 131 87.404 12.907 24.995 1.00 31.54 O ATOM 957 N GLU A 132 86.399 12.706 22.989 1.00 28.28 N ATOM 958 CA GLU A 132 87.148 13.815 22.371 1.00 26.01 C ATOM 959 C GLU A 132 87.012 15.125 23.143 1.00 24.04 C ATOM 960 O GLU A 132 87.992 15.826 23.400 1.00 22.27 O ATOM 961 CB GLU A 132 86.710 14.020 20.900 1.00 23.97 C ATOM 962 N ILE A 133 85.774 15.445 23.498 1.00 24.27 N ATOM 963 CA ILE A 133 85.456 16.667 24.225 1.00 21.62 C ATOM 964 C ILE A 133 85.447 16.387 25.724 1.00 19.44 C ATOM 965 O ILE A 133 84.692 15.534 26.200 1.00 18.03 O ATOM 966 CB ILE A 133 84.054 17.230 23.799 1.00 20.99 C ATOM 967 CG1 ILE A 133 83.990 17.391 22.272 1.00 17.28 C ATOM 968 CG2 ILE A 133 83.767 18.575 24.514 1.00 17.58 C ATOM 969 CD1 ILE A 133 82.586 17.450 21.713 1.00 16.92 C ATOM 970 N ALA A 134 86.333 17.069 26.442 1.00 18.88 N ATOM 971 CA ALA A 134 86.418 16.945 27.888 1.00 18.71 C ATOM 972 C ALA A 134 85.291 17.813 28.506 1.00 18.62 C ATOM 973 O ALA A 134 84.737 18.704 27.850 1.00 14.51 O ATOM 974 CB ALA A 134 87.790 17.404 28.368 1.00 14.88 C ATOM 975 N TYR A 135 84.917 17.501 29.744 1.00 19.62 N ATOM 976 CA TYR A 135 83.870 18.238 30.442 1.00 17.01 C ATOM 977 C TYR A 135 84.032 18.110 31.956 1.00 16.95 C ATOM 978 O TYR A 135 84.398 17.040 32.467 1.00 15.19 O ATOM 979 CB TYR A 135 82.471 17.772 29.980 1.00 16.57 C ATOM 980 CG TYR A 135 82.228 16.276 30.062 1.00 20.58 C ATOM 981 CD1 TYR A 135 82.643 15.423 29.031 1.00 19.15 C ATOM 982 CD2 TYR A 135 81.594 15.709 31.177 1.00 18.76 C ATOM 983 CE1 TYR A 135 82.437 14.047 29.109 1.00 19.77 C ATOM 984 CE2 TYR A 135 81.383 14.333 31.267 1.00 20.28 C ATOM 985 CZ TYR A 135 81.808 13.499 30.235 1.00 21.49 C ATOM 986 OH TYR A 135 81.647 12.127 30.343 1.00 18.33 O ATOM 987 N GLY A 136 83.760 19.209 32.660 1.00 15.39 N ATOM 988 CA GLY A 136 83.886 19.240 34.113 1.00 15.10 C ATOM 989 C GLY A 136 82.911 20.187 34.794 1.00 15.60 C ATOM 990 O GLY A 136 82.063 20.824 34.146 1.00 12.00 O ATOM 991 N THR A 137 83.048 20.295 36.113 1.00 16.56 N ATOM 992 CA THR A 137 82.166 21.143 36.920 1.00 16.68 C ATOM 993 C THR A 137 82.980 22.042 37.838 1.00 16.51 C ATOM 994 O THR A 137 84.212 22.014 37.803 1.00 16.63 O ATOM 995 CB THR A 137 81.232 20.282 37.825 1.00 15.65 C ATOM 996 CG2 THR A 137 80.670 19.084 37.048 1.00 13.08 C ATOM 997 OG1 THR A 137 81.973 19.796 38.950 1.00 14.36 O ATOM 998 N LEU A 138 82.288 22.878 38.614 1.00 17.56 N ATOM 999 CA LEU A 138 82.947 23.755 39.583 1.00 17.89 C ATOM 1000 C LEU A 138 83.425 22.808 40.686 1.00 24.02 C ATOM 1001 O LEU A 138 82.643 22.013 41.220 1.00 25.43 O ATOM 1002 CB LEU A 138 81.964 24.763 40.176 1.00 17.53 C ATOM 1003 CG LEU A 138 82.485 25.764 41.214 1.00 14.66 C ATOM 1004 CD1 LEU A 138 83.585 26.614 40.582 1.00 14.63 C ATOM 1005 CD2 LEU A 138 81.350 26.642 41.707 1.00 12.85 C ATOM 1006 N ASP A 139 84.712 22.901 40.990 1.00 26.73 N ATOM 1007 CA ASP A 139 85.394 22.072 41.973 1.00 32.31 C ATOM 1008 C ASP A 139 84.632 21.765 43.258 1.00 33.48 C ATOM 1009 O ASP A 139 84.493 20.592 43.626 1.00 34.65 O ATOM 1010 CB ASP A 139 86.757 22.691 42.301 1.00 34.24 C ATOM 1011 CG ASP A 139 87.833 21.651 42.543 1.00 40.02 C ATOM 1012 OD1 ASP A 139 88.967 22.070 42.881 1.00 41.90 O ATOM 1013 OD2 ASP A 139 87.556 20.430 42.399 1.00 39.13 O1- ATOM 1014 N SER A 140 84.152 22.808 43.937 1.00 31.34 N ATOM 1015 CA SER A 140 83.412 22.625 45.184 1.00 32.45 C ATOM 1016 C SER A 140 82.050 23.239 44.965 1.00 31.50 C ATOM 1017 O SER A 140 81.945 24.444 44.730 1.00 35.42 O ATOM 1018 CB SER A 140 84.075 23.359 46.354 1.00 31.50 C ATOM 1019 OG SER A 140 85.484 23.207 46.350 1.00 40.31 O ATOM 1020 N GLY A 141 81.013 22.420 45.051 1.00 26.12 N ATOM 1021 CA GLY A 141 79.679 22.936 44.841 1.00 21.33 C ATOM 1022 C GLY A 141 78.631 21.863 44.665 1.00 17.22 C ATOM 1023 O GLY A 141 78.928 20.655 44.694 1.00 16.17 O ATOM 1024 N SER A 142 77.397 22.315 44.468 1.00 14.12 N ATOM 1025 CA SER A 142 76.272 21.411 44.313 1.00 15.69 C ATOM 1026 C SER A 142 76.258 20.629 43.003 1.00 13.88 C ATOM 1027 O SER A 142 75.768 19.512 42.959 1.00 12.95 O ATOM 1028 CB SER A 142 74.942 22.153 44.538 1.00 17.32 C ATOM 1029 OG SER A 142 74.849 23.317 43.733 1.00 18.00 O ATOM 1030 N THR A 143 76.808 21.199 41.935 1.00 15.97 N ATOM 1031 CA THR A 143 76.851 20.487 40.656 1.00 14.66 C ATOM 1032 C THR A 143 77.758 19.250 40.772 1.00 15.16 C ATOM 1033 O THR A 143 77.364 18.142 40.385 1.00 16.60 O ATOM 1034 CB THR A 143 77.344 21.412 39.530 1.00 10.99 C ATOM 1035 CG2 THR A 143 77.509 20.647 38.226 1.00 13.55 C ATOM 1036 OG1 THR A 143 76.383 22.445 39.333 1.00 11.69 O ATOM 1037 N LYS A 144 78.952 19.468 41.326 1.00 16.37 N ATOM 1038 CA LYS A 144 79.963 18.433 41.562 1.00 20.51 C ATOM 1039 C LYS A 144 79.383 17.259 42.380 1.00 21.44 C ATOM 1040 O LYS A 144 79.606 16.090 42.047 1.00 22.23 O ATOM 1041 CB LYS A 144 81.134 19.095 42.283 1.00 21.91 C ATOM 1042 CG LYS A 144 82.185 18.196 42.869 1.00 27.12 C ATOM 1043 CD LYS A 144 83.051 17.546 41.842 1.00 25.73 C ATOM 1044 CE LYS A 144 84.229 16.899 42.531 1.00 26.42 C ATOM 1045 NZ LYS A 144 85.003 17.961 43.221 1.00 28.40 N1+ ATOM 1046 N GLU A 145 78.598 17.579 43.412 1.00 23.53 N ATOM 1047 CA GLU A 145 77.951 16.572 44.259 1.00 22.93 C ATOM 1048 C GLU A 145 76.836 15.864 43.518 1.00 21.47 C ATOM 1049 O GLU A 145 76.597 14.684 43.751 1.00 22.78 O ATOM 1050 CB GLU A 145 77.361 17.194 45.521 1.00 25.31 C ATOM 1051 CG GLU A 145 78.369 17.909 46.400 1.00 35.04 C ATOM 1052 CD GLU A 145 79.600 17.065 46.737 1.00 38.77 C ATOM 1053 OE1 GLU A 145 79.451 15.861 47.076 1.00 35.86 O ATOM 1054 OE2 GLU A 145 80.717 17.632 46.676 1.00 42.27 O1- ATOM 1055 N PHE A 146 76.142 16.570 42.633 1.00 20.81 N ATOM 1056 CA PHE A 146 75.054 15.949 41.879 1.00 22.35 C ATOM 1057 C PHE A 146 75.559 14.733 41.127 1.00 24.06 C ATOM 1058 O PHE A 146 74.878 13.703 41.080 1.00 23.95 O ATOM 1059 CB PHE A 146 74.403 16.942 40.898 1.00 23.91 C ATOM 1060 CG PHE A 146 73.381 16.312 39.969 1.00 25.74 C ATOM 1061 CD1 PHE A 146 72.043 16.191 40.350 1.00 23.96 C ATOM 1062 CD2 PHE A 146 73.757 15.857 38.698 1.00 26.53 C ATOM 1063 CE1 PHE A 146 71.095 15.631 39.475 1.00 22.96 C ATOM 1064 CE2 PHE A 146 72.820 15.300 37.821 1.00 24.45 C ATOM 1065 CZ PHE A 146 71.489 15.188 38.207 1.00 24.06 C ATOM 1066 N PHE A 147 76.721 14.878 40.488 1.00 24.39 N ATOM 1067 CA PHE A 147 77.335 13.779 39.745 1.00 22.86 C ATOM 1068 C PHE A 147 77.943 12.743 40.689 1.00 22.46 C ATOM 1069 O PHE A 147 77.792 11.551 40.465 1.00 23.37 O ATOM 1070 CB PHE A 147 78.387 14.311 38.764 1.00 21.07 C ATOM 1071 CG PHE A 147 77.788 14.977 37.572 1.00 22.34 C ATOM 1072 CD1 PHE A 147 77.243 14.211 36.537 1.00 20.70 C ATOM 1073 CD2 PHE A 147 77.679 16.364 37.512 1.00 24.41 C ATOM 1074 CE1 PHE A 147 76.587 14.812 35.457 1.00 22.34 C ATOM 1075 CE2 PHE A 147 77.019 16.985 36.426 1.00 26.15 C ATOM 1076 CZ PHE A 147 76.470 16.194 35.396 1.00 21.54 C ATOM 1077 N ARG A 148 78.597 13.194 41.761 1.00 23.62 N ATOM 1078 CA ARG A 148 79.201 12.262 42.719 1.00 25.94 C ATOM 1079 C ARG A 148 78.194 11.290 43.359 1.00 28.32 C ATOM 1080 O ARG A 148 78.553 10.161 43.690 1.00 30.36 O ATOM 1081 CB ARG A 148 79.932 13.020 43.822 1.00 26.53 C ATOM 1082 CG ARG A 148 80.819 12.125 44.691 1.00 29.48 C ATOM 1083 CD ARG A 148 81.221 12.783 46.015 1.00 28.60 C ATOM 1084 NE ARG A 148 81.423 14.223 45.890 1.00 30.93 N ATOM 1085 CZ ARG A 148 82.602 14.823 45.768 1.00 31.52 C ATOM 1086 NH1 ARG A 148 83.725 14.125 45.755 1.00 35.14 N1+ ATOM 1087 NH2 ARG A 148 82.651 16.136 45.613 1.00 35.07 N ATOM 1088 N ARG A 149 76.936 11.717 43.504 1.00 27.32 N ATOM 1089 CA ARG A 149 75.890 10.895 44.125 1.00 28.54 C ATOM 1090 C ARG A 149 74.811 10.334 43.179 1.00 30.88 C ATOM 1091 O ARG A 149 73.910 9.620 43.629 1.00 32.51 O ATOM 1092 CB ARG A 149 75.215 11.693 45.257 1.00 26.96 C ATOM 1093 N SER A 150 74.908 10.615 41.880 1.00 30.93 N ATOM 1094 CA SER A 150 73.898 10.155 40.924 1.00 31.92 C ATOM 1095 C SER A 150 73.796 8.634 40.661 1.00 35.23 C ATOM 1096 O SER A 150 74.793 7.949 40.375 1.00 37.46 O ATOM 1097 CB SER A 150 74.032 10.917 39.598 1.00 30.13 C ATOM 1098 OG SER A 150 72.896 10.714 38.752 1.00 29.43 O ATOM 1099 N LYS A 151 72.568 8.128 40.747 1.00 34.61 N ATOM 1100 CA LYS A 151 72.273 6.724 40.509 1.00 36.68 C ATOM 1101 C LYS A 151 71.856 6.499 39.064 1.00 36.30 C ATOM 1102 O LYS A 151 71.738 5.353 38.616 1.00 37.00 O ATOM 1103 CB LYS A 151 71.153 6.249 41.438 1.00 40.18 C ATOM 1104 CG LYS A 151 71.637 5.509 42.663 1.00 44.13 C ATOM 1105 CD LYS A 151 72.400 6.397 43.627 1.00 45.59 C ATOM 1106 CE LYS A 151 73.174 5.538 44.617 1.00 47.12 C ATOM 1107 NZ LYS A 151 73.582 6.293 45.830 1.00 50.04 N1+ ATOM 1108 N ILE A 152 71.566 7.594 38.364 1.00 35.51 N ATOM 1109 CA ILE A 152 71.179 7.551 36.958 1.00 34.17 C ATOM 1110 C ILE A 152 72.421 7.157 36.144 1.00 35.99 C ATOM 1111 O ILE A 152 73.514 7.696 36.364 1.00 34.72 O ATOM 1112 CB ILE A 152 70.632 8.918 36.500 1.00 33.47 C ATOM 1113 CG1 ILE A 152 69.309 9.187 37.186 1.00 34.27 C ATOM 1114 CG2 ILE A 152 70.459 8.959 34.980 1.00 33.79 C ATOM 1115 N ALA A 153 72.234 6.203 35.226 1.00 36.58 N ATOM 1116 CA ALA A 153 73.315 5.682 34.391 1.00 36.33 C ATOM 1117 C ALA A 153 74.184 6.668 33.626 1.00 34.53 C ATOM 1118 O ALA A 153 75.417 6.559 33.651 1.00 31.26 O ATOM 1119 N VAL A 154 73.544 7.612 32.931 1.00 33.33 N ATOM 1120 CA VAL A 154 74.264 8.621 32.155 1.00 28.91 C ATOM 1121 C VAL A 154 75.126 9.513 33.039 1.00 25.95 C ATOM 1122 O VAL A 154 76.287 9.764 32.715 1.00 25.23 O ATOM 1123 CB VAL A 154 73.303 9.480 31.268 1.00 27.98 C ATOM 1124 CG1 VAL A 154 74.048 10.659 30.647 1.00 23.13 C ATOM 1125 CG2 VAL A 154 72.681 8.608 30.151 1.00 25.90 C ATOM 1126 N PHE A 155 74.591 9.926 34.185 1.00 24.55 N ATOM 1127 CA PHE A 155 75.340 10.795 35.091 1.00 24.28 C ATOM 1128 C PHE A 155 76.435 10.053 35.855 1.00 24.20 C ATOM 1129 O PHE A 155 77.462 10.640 36.196 1.00 25.03 O ATOM 1130 CB PHE A 155 74.394 11.528 36.058 1.00 22.44 C ATOM 1131 CG PHE A 155 73.248 12.238 35.374 1.00 22.69 C ATOM 1132 CD1 PHE A 155 73.374 12.705 34.066 1.00 22.77 C ATOM 1133 CD2 PHE A 155 72.037 12.423 36.035 1.00 24.38 C ATOM 1134 CE1 PHE A 155 72.327 13.338 33.423 1.00 20.09 C ATOM 1135 CE2 PHE A 155 70.975 13.061 35.397 1.00 22.63 C ATOM 1136 CZ PHE A 155 71.124 13.518 34.086 1.00 23.80 C ATOM 1137 N ASP A 156 76.213 8.769 36.136 1.00 26.72 N ATOM 1138 CA ASP A 156 77.215 7.959 36.839 1.00 26.88 C ATOM 1139 C ASP A 156 78.423 7.789 35.924 1.00 24.52 C ATOM 1140 O ASP A 156 79.575 7.844 36.378 1.00 23.81 O ATOM 1141 CB ASP A 156 76.657 6.573 37.204 1.00 33.41 C ATOM 1142 CG ASP A 156 77.721 5.650 37.827 1.00 38.11 C ATOM 1143 OD1 ASP A 156 77.800 4.478 37.408 1.00 41.23 O ATOM 1144 OD2 ASP A 156 78.484 6.093 38.726 1.00 41.92 O1- ATOM 1145 N LYS A 157 78.137 7.577 34.639 1.00 22.00 N ATOM 1146 CA LYS A 157 79.164 7.399 33.614 1.00 22.84 C ATOM 1147 C LYS A 157 79.956 8.704 33.478 1.00 21.88 C ATOM 1148 O LYS A 157 81.187 8.695 33.449 1.00 22.66 O ATOM 1149 CB LYS A 157 78.517 7.019 32.274 1.00 22.15 C ATOM 1150 CG LYS A 157 79.511 6.628 31.187 1.00 24.95 C ATOM 1151 CD LYS A 157 78.825 6.257 29.881 1.00 30.51 C ATOM 1152 CE LYS A 157 79.829 5.762 28.852 1.00 35.64 C ATOM 1153 NZ LYS A 157 80.601 4.596 29.378 1.00 36.73 N1+ ATOM 1154 N MET A 158 79.245 9.828 33.448 1.00 20.17 N ATOM 1155 CA MET A 158 79.891 11.132 33.352 1.00 19.01 C ATOM 1156 C MET A 158 80.784 11.421 34.558 1.00 19.42 C ATOM 1157 O MET A 158 81.890 11.953 34.392 1.00 17.03 O ATOM 1158 CB MET A 158 78.848 12.232 33.190 1.00 20.52 C ATOM 1159 CG MET A 158 78.182 12.254 31.841 1.00 13.95 C ATOM 1160 SD MET A 158 76.846 13.449 31.848 1.00 21.58 S ATOM 1161 CE MET A 158 77.789 14.965 32.026 1.00 14.62 C ATOM 1162 N TRP A 159 80.304 11.051 35.757 1.00 19.61 N ATOM 1163 CA TRP A 159 81.046 11.230 37.005 1.00 17.09 C ATOM 1164 C TRP A 159 82.305 10.368 37.039 1.00 17.40 C ATOM 1165 O TRP A 159 83.357 10.805 37.503 1.00 15.95 O ATOM 1166 CB TRP A 159 80.181 10.851 38.207 1.00 18.70 C ATOM 1167 CG TRP A 159 80.972 10.836 39.504 1.00 19.68 C ATOM 1168 CD1 TRP A 159 81.143 9.771 40.344 1.00 19.45 C ATOM 1169 CD2 TRP A 159 81.737 11.920 40.073 1.00 20.42 C ATOM 1170 CE2 TRP A 159 82.343 11.434 41.257 1.00 20.56 C ATOM 1171 CE3 TRP A 159 81.964 13.255 39.698 1.00 20.92 C ATOM 1172 NE1 TRP A 159 81.967 10.123 41.397 1.00 20.63 N ATOM 1173 CZ2 TRP A 159 83.161 12.234 42.074 1.00 22.73 C ATOM 1174 CZ3 TRP A 159 82.779 14.058 40.513 1.00 25.09 C ATOM 1175 CH2 TRP A 159 83.366 13.541 41.689 1.00 24.90 C ATOM 1176 N THR A 160 82.155 9.109 36.639 1.00 19.45 N ATOM 1177 CA THR A 160 83.272 8.160 36.599 1.00 22.08 C ATOM 1178 C THR A 160 84.414 8.715 35.743 1.00 21.71 C ATOM 1179 O THR A 160 85.584 8.677 36.141 1.00 24.92 O ATOM 1180 CB THR A 160 82.806 6.824 36.029 1.00 25.92 C ATOM 1181 CG2 THR A 160 83.962 5.839 35.941 1.00 22.34 C ATOM 1182 OG1 THR A 160 81.764 6.305 36.873 1.00 29.73 O ATOM 1183 N TYR A 161 84.073 9.236 34.568 1.00 20.12 N ATOM 1184 CA TYR A 161 85.071 9.846 33.703 1.00 18.67 C ATOM 1185 C TYR A 161 85.654 11.093 34.380 1.00 15.97 C ATOM 1186 O TYR A 161 86.862 11.233 34.508 1.00 17.25 O ATOM 1187 CB TYR A 161 84.458 10.208 32.304 1.00 19.02 C ATOM 1188 CG TYR A 161 85.139 11.383 31.672 1.00 21.68 C ATOM 1189 CD1 TYR A 161 86.351 11.220 31.002 1.00 21.61 C ATOM 1190 CD2 TYR A 161 84.619 12.676 31.748 1.00 19.80 C ATOM 1191 CE1 TYR A 161 87.022 12.308 30.439 1.00 22.21 C ATOM 1192 CE2 TYR A 161 85.281 13.760 31.224 1.00 18.98 C ATOM 1193 CZ TYR A 161 86.481 13.576 30.575 1.00 22.03 C ATOM 1194 OH TYR A 161 87.152 14.666 30.076 1.00 21.87 O ATOM 1195 N MET A 162 84.791 12.007 34.819 1.00 15.81 N ATOM 1196 CA MET A 162 85.243 13.253 35.439 1.00 19.10 C ATOM 1197 C MET A 162 86.157 13.107 36.633 1.00 19.02 C ATOM 1198 O MET A 162 87.121 13.863 36.769 1.00 17.34 O ATOM 1199 CB MET A 162 84.061 14.156 35.830 1.00 21.34 C ATOM 1200 CG MET A 162 83.346 14.790 34.649 1.00 23.24 C ATOM 1201 SD MET A 162 82.126 16.047 35.127 1.00 24.41 S ATOM 1202 CE MET A 162 80.812 15.053 35.779 1.00 24.38 C ATOM 1203 N ARG A 163 85.846 12.167 37.521 1.00 22.58 N ATOM 1204 CA ARG A 163 86.684 12.000 38.697 1.00 23.96 C ATOM 1205 C ARG A 163 88.059 11.428 38.386 1.00 22.04 C ATOM 1206 O ARG A 163 89.025 11.790 39.037 1.00 23.67 O ATOM 1207 CB ARG A 163 85.974 11.198 39.786 1.00 24.15 C ATOM 1208 CG ARG A 163 85.759 9.751 39.499 1.00 31.18 C ATOM 1209 CD ARG A 163 85.198 9.079 40.754 1.00 38.58 C ATOM 1210 NE ARG A 163 85.399 7.631 40.751 1.00 45.62 N ATOM 1211 CZ ARG A 163 84.647 6.757 40.086 1.00 46.59 C ATOM 1212 NH1 ARG A 163 83.614 7.166 39.358 1.00 45.68 N1+ ATOM 1213 NH2 ARG A 163 84.956 5.466 40.123 1.00 47.37 N ATOM 1214 N SER A 164 88.154 10.608 37.342 1.00 23.77 N ATOM 1215 CA SER A 164 89.430 10.013 36.965 1.00 24.10 C ATOM 1216 C SER A 164 90.188 10.753 35.863 1.00 24.19 C ATOM 1217 O SER A 164 91.341 10.432 35.586 1.00 20.67 O ATOM 1218 N ALA A 165 89.559 11.751 35.241 1.00 23.83 N ATOM 1219 CA ALA A 165 90.187 12.522 34.161 1.00 21.99 C ATOM 1220 C ALA A 165 91.422 13.301 34.588 1.00 22.80 C ATOM 1221 O ALA A 165 91.455 13.903 35.666 1.00 22.38 O ATOM 1222 CB ALA A 165 89.173 13.474 33.522 1.00 21.72 C ATOM 1223 N GLU A 166 92.441 13.281 33.731 1.00 21.10 N ATOM 1224 CA GLU A 166 93.685 13.993 33.988 1.00 21.94 C ATOM 1225 C GLU A 166 94.162 14.654 32.693 1.00 23.95 C ATOM 1226 O GLU A 166 94.099 14.035 31.635 1.00 23.75 O ATOM 1227 CB GLU A 166 94.771 13.036 34.461 1.00 20.97 C ATOM 1228 CG GLU A 166 94.525 12.322 35.756 1.00 21.44 C ATOM 1229 CD GLU A 166 95.573 11.259 35.987 1.00 21.17 C ATOM 1230 OE1 GLU A 166 96.786 11.594 35.956 1.00 21.10 O ATOM 1231 OE2 GLU A 166 95.189 10.087 36.165 1.00 20.88 O1- ATOM 1232 N PRO A 167 94.535 15.949 32.742 1.00 25.53 N ATOM 1233 CA PRO A 167 94.511 16.779 33.944 1.00 24.26 C ATOM 1234 C PRO A 167 93.072 16.997 34.402 1.00 22.58 C ATOM 1235 O PRO A 167 92.130 16.597 33.720 1.00 21.63 O ATOM 1236 CB PRO A 167 95.182 18.075 33.477 1.00 24.94 C ATOM 1237 CG PRO A 167 94.877 18.118 32.014 1.00 26.59 C ATOM 1238 CD PRO A 167 95.125 16.696 31.616 1.00 25.03 C ATOM 1239 N SER A 168 92.914 17.584 35.581 1.00 24.49 N ATOM 1240 CA SER A 168 91.595 17.822 36.149 1.00 25.08 C ATOM 1241 C SER A 168 90.648 18.586 35.240 1.00 23.67 C ATOM 1242 O SER A 168 91.035 19.535 34.536 1.00 20.14 O ATOM 1243 CB SER A 168 91.693 18.568 37.474 1.00 23.85 C ATOM 1244 OG SER A 168 90.400 18.790 38.013 1.00 22.37 O ATOM 1245 N VAL A 169 89.397 18.156 35.282 1.00 21.96 N ATOM 1246 CA VAL A 169 88.352 18.789 34.511 1.00 18.80 C ATOM 1247 C VAL A 169 87.551 19.754 35.392 1.00 19.92 C ATOM 1248 O VAL A 169 86.700 20.479 34.888 1.00 18.88 O ATOM 1249 CB VAL A 169 87.448 17.742 33.830 1.00 15.71 C ATOM 1250 CG1 VAL A 169 88.235 17.015 32.770 1.00 14.31 C ATOM 1251 CG2 VAL A 169 86.884 16.754 34.848 1.00 12.35 C ATOM 1252 N PHE A 170 87.845 19.786 36.697 1.00 20.08 N ATOM 1253 CA PHE A 170 87.147 20.681 37.636 1.00 19.58 C ATOM 1254 C PHE A 170 87.888 22.017 37.738 1.00 20.04 C ATOM 1255 O PHE A 170 89.110 22.057 37.621 1.00 24.03 O ATOM 1256 CB PHE A 170 87.031 20.041 39.027 1.00 16.64 C ATOM 1257 CG PHE A 170 86.392 18.688 39.014 1.00 19.56 C ATOM 1258 CD1 PHE A 170 85.038 18.544 38.725 1.00 17.65 C ATOM 1259 CD2 PHE A 170 87.157 17.545 39.242 1.00 18.33 C ATOM 1260 CE1 PHE A 170 84.458 17.280 38.656 1.00 20.92 C ATOM 1261 CE2 PHE A 170 86.593 16.277 39.177 1.00 18.14 C ATOM 1262 CZ PHE A 170 85.238 16.136 38.881 1.00 20.74 C ATOM 1263 N VAL A 171 87.153 23.106 37.957 1.00 17.18 N ATOM 1264 CA VAL A 171 87.743 24.447 38.046 1.00 15.19 C ATOM 1265 C VAL A 171 87.457 25.102 39.395 1.00 13.67 C ATOM 1266 O VAL A 171 86.454 24.801 40.029 1.00 14.00 O ATOM 1267 CB VAL A 171 87.213 25.381 36.901 1.00 12.25 C ATOM 1268 CG1 VAL A 171 87.667 24.867 35.546 1.00 13.93 C ATOM 1269 CG2 VAL A 171 85.682 25.440 36.934 1.00 11.48 C ATOM 1270 N ARG A 172 88.302 26.048 39.785 1.00 14.60 N ATOM 1271 CA ARG A 172 88.145 26.749 41.056 1.00 17.91 C ATOM 1272 C ARG A 172 86.961 27.716 41.093 1.00 20.67 C ATOM 1273 O ARG A 172 86.323 27.879 42.137 1.00 22.19 O ATOM 1274 CB ARG A 172 89.434 27.500 41.411 1.00 18.64 C ATOM 1275 N THR A 173 86.686 28.379 39.970 1.00 19.85 N ATOM 1276 CA THR A 173 85.590 29.345 39.884 1.00 18.27 C ATOM 1277 C THR A 173 84.838 29.191 38.573 1.00 18.27 C ATOM 1278 O THR A 173 85.326 28.567 37.631 1.00 17.74 O ATOM 1279 CB THR A 173 86.087 30.828 39.980 1.00 19.49 C ATOM 1280 CG2 THR A 173 86.773 31.090 41.322 1.00 17.89 C ATOM 1281 OG1 THR A 173 86.989 31.129 38.900 1.00 16.09 O ATOM 1282 N THR A 174 83.631 29.733 38.528 1.00 17.20 N ATOM 1283 CA THR A 174 82.817 29.674 37.318 1.00 16.74 C ATOM 1284 C THR A 174 83.561 30.331 36.146 1.00 16.60 C ATOM 1285 O THR A 174 83.641 29.757 35.066 1.00 15.80 O ATOM 1286 CB THR A 174 81.485 30.379 37.559 1.00 15.25 C ATOM 1287 CG2 THR A 174 80.572 30.268 36.346 1.00 16.04 C ATOM 1288 OG1 THR A 174 80.862 29.775 38.696 1.00 18.78 O ATOM 1289 N ALA A 175 84.139 31.509 36.390 1.00 16.99 N ATOM 1290 CA ALA A 175 84.880 32.259 35.373 1.00 18.77 C ATOM 1291 C ALA A 175 85.982 31.412 34.765 1.00 19.94 C ATOM 1292 O ALA A 175 86.239 31.483 33.564 1.00 19.01 O ATOM 1293 CB ALA A 175 85.481 33.512 35.979 1.00 18.60 C ATOM 1294 N GLU A 176 86.648 30.621 35.606 1.00 20.75 N ATOM 1295 CA GLU A 176 87.718 29.747 35.149 1.00 21.49 C ATOM 1296 C GLU A 176 87.153 28.700 34.172 1.00 19.79 C ATOM 1297 O GLU A 176 87.808 28.318 33.196 1.00 14.35 O ATOM 1298 CB GLU A 176 88.354 29.055 36.350 1.00 23.90 C ATOM 1299 CG GLU A 176 89.694 28.433 36.044 1.00 34.93 C ATOM 1300 CD GLU A 176 90.353 27.822 37.266 1.00 38.89 C ATOM 1301 OE1 GLU A 176 90.315 28.468 38.345 1.00 41.97 O ATOM 1302 OE2 GLU A 176 90.911 26.705 37.136 1.00 36.56 O1- ATOM 1303 N GLY A 177 85.941 28.225 34.460 1.00 18.75 N ATOM 1304 CA GLY A 177 85.301 27.240 33.604 1.00 15.58 C ATOM 1305 C GLY A 177 84.932 27.864 32.271 1.00 16.38 C ATOM 1306 O GLY A 177 85.160 27.258 31.222 1.00 15.88 O ATOM 1307 N VAL A 178 84.407 29.091 32.315 1.00 16.16 N ATOM 1308 CA VAL A 178 84.008 29.810 31.107 1.00 15.83 C ATOM 1309 C VAL A 178 85.193 30.111 30.203 1.00 14.10 C ATOM 1310 O VAL A 178 85.072 29.975 28.989 1.00 16.80 O ATOM 1311 CB VAL A 178 83.222 31.124 31.403 1.00 14.39 C ATOM 1312 CG1 VAL A 178 82.851 31.794 30.099 1.00 9.89 C ATOM 1313 CG2 VAL A 178 81.941 30.811 32.194 1.00 17.11 C ATOM 1314 N ALA A 179 86.333 30.494 30.772 1.00 11.31 N ATOM 1315 CA ALA A 179 87.513 30.774 29.957 1.00 11.85 C ATOM 1316 C ALA A 179 88.038 29.488 29.325 1.00 16.07 C ATOM 1317 O ALA A 179 88.459 29.487 28.182 1.00 15.33 O ATOM 1318 CB ALA A 179 88.598 31.417 30.780 1.00 14.03 C ATOM 1319 N ARG A 180 88.014 28.391 30.074 1.00 14.84 N ATOM 1320 CA ARG A 180 88.483 27.112 29.567 1.00 14.64 C ATOM 1321 C ARG A 180 87.631 26.708 28.374 1.00 14.65 C ATOM 1322 O ARG A 180 88.155 26.204 27.388 1.00 16.34 O ATOM 1323 CB ARG A 180 88.430 26.049 30.669 1.00 12.30 C ATOM 1324 CG ARG A 180 89.084 24.759 30.308 1.00 11.73 C ATOM 1325 CD ARG A 180 89.257 23.903 31.539 1.00 13.00 C ATOM 1326 NE ARG A 180 89.808 22.581 31.217 1.00 15.02 N ATOM 1327 CZ ARG A 180 90.128 21.668 32.135 1.00 19.45 C ATOM 1328 NH1 ARG A 180 89.966 21.938 33.432 1.00 15.38 N1+ ATOM 1329 NH2 ARG A 180 90.542 20.458 31.759 1.00 18.52 N ATOM 1330 N VAL A 181 86.317 26.936 28.461 1.00 14.63 N ATOM 1331 CA VAL A 181 85.409 26.626 27.347 1.00 14.37 C ATOM 1332 C VAL A 181 85.811 27.500 26.139 1.00 14.69 C ATOM 1333 O VAL A 181 86.102 26.999 25.057 1.00 15.87 O ATOM 1334 CB VAL A 181 83.912 26.931 27.702 1.00 14.39 C ATOM 1335 CG1 VAL A 181 83.031 26.831 26.453 1.00 14.33 C ATOM 1336 CG2 VAL A 181 83.396 25.983 28.773 1.00 11.06 C ATOM 1337 N ARG A 182 85.913 28.802 26.367 1.00 16.40 N ATOM 1338 CA ARG A 182 86.254 29.754 25.310 1.00 18.20 C ATOM 1339 C ARG A 182 87.603 29.548 24.655 1.00 19.94 C ATOM 1340 O ARG A 182 87.751 29.791 23.460 1.00 21.51 O ATOM 1341 CB ARG A 182 86.142 31.192 25.826 1.00 13.00 C ATOM 1342 CG ARG A 182 84.729 31.590 26.145 1.00 12.75 C ATOM 1343 CD ARG A 182 84.640 32.959 26.821 1.00 14.48 C ATOM 1344 NE ARG A 182 83.293 33.531 26.685 1.00 16.01 N ATOM 1345 CZ ARG A 182 82.781 34.472 27.473 1.00 12.04 C ATOM 1346 NH1 ARG A 182 83.487 34.954 28.471 1.00 14.59 N1+ ATOM 1347 NH2 ARG A 182 81.582 34.978 27.220 1.00 12.11 N ATOM 1348 N LYS A 183 88.564 29.032 25.409 1.00 21.01 N ATOM 1349 CA LYS A 183 89.907 28.847 24.884 1.00 25.37 C ATOM 1350 C LYS A 183 90.218 27.459 24.356 1.00 27.26 C ATOM 1351 O LYS A 183 91.262 27.265 23.720 1.00 25.54 O ATOM 1352 CB LYS A 183 90.937 29.237 25.949 1.00 25.99 C ATOM 1353 CG LYS A 183 91.053 30.767 26.225 1.00 35.71 C ATOM 1354 CD LYS A 183 89.734 31.416 26.725 1.00 37.32 C ATOM 1355 CE LYS A 183 89.893 32.852 27.258 1.00 38.98 C ATOM 1356 NZ LYS A 183 88.603 33.483 27.757 1.00 36.89 N1+ ATOM 1357 N SER A 184 89.294 26.516 24.562 1.00 27.85 N ATOM 1358 CA SER A 184 89.519 25.125 24.160 1.00 27.88 C ATOM 1359 C SER A 184 89.095 24.657 22.765 1.00 25.65 C ATOM 1360 O SER A 184 89.174 23.466 22.452 1.00 20.84 O ATOM 1361 CB SER A 184 88.995 24.179 25.241 1.00 31.90 C ATOM 1362 OG SER A 184 89.792 24.285 26.421 1.00 33.38 O ATOM 1363 N LYS A 185 88.672 25.602 21.929 1.00 25.01 N ATOM 1364 CA LYS A 185 88.279 25.304 20.550 1.00 26.14 C ATOM 1365 C LYS A 185 87.244 24.200 20.431 1.00 23.76 C ATOM 1366 O LYS A 185 87.311 23.375 19.518 1.00 26.88 O ATOM 1367 CB LYS A 185 89.523 24.953 19.719 1.00 28.75 C ATOM 1368 CG LYS A 185 90.549 26.068 19.708 1.00 32.86 C ATOM 1369 CD LYS A 185 91.939 25.569 19.427 1.00 36.74 C ATOM 1370 CE LYS A 185 92.941 26.680 19.701 1.00 39.94 C ATOM 1371 NZ LYS A 185 94.336 26.218 19.477 1.00 43.86 N1+ ATOM 1372 N GLY A 186 86.301 24.177 21.367 1.00 21.69 N ATOM 1373 CA GLY A 186 85.245 23.179 21.353 1.00 19.99 C ATOM 1374 C GLY A 186 85.627 21.851 21.961 1.00 19.59 C ATOM 1375 O GLY A 186 84.845 20.918 21.915 1.00 18.90 O ATOM 1376 N LYS A 187 86.806 21.784 22.576 1.00 19.61 N ATOM 1377 CA LYS A 187 87.302 20.544 23.186 1.00 20.27 C ATOM 1378 C LYS A 187 86.995 20.429 24.676 1.00 18.08 C ATOM 1379 O LYS A 187 87.406 19.463 25.310 1.00 18.42 O ATOM 1380 CB LYS A 187 88.816 20.376 22.927 1.00 19.72 C ATOM 1381 CG LYS A 187 89.176 20.222 21.443 1.00 21.79 C ATOM 1382 CD LYS A 187 88.441 19.033 20.821 1.00 25.80 C ATOM 1383 CE LYS A 187 88.341 19.165 19.297 1.00 31.78 C ATOM 1384 NZ LYS A 187 87.576 18.044 18.655 1.00 28.51 N1+ ATOM 1385 N TYR A 188 86.319 21.440 25.230 1.00 17.50 N ATOM 1386 CA TYR A 188 85.923 21.447 26.642 1.00 14.99 C ATOM 1387 C TYR A 188 84.519 22.053 26.828 1.00 14.35 C ATOM 1388 O TYR A 188 84.245 23.186 26.396 1.00 14.14 O ATOM 1389 CB TYR A 188 86.947 22.193 27.508 1.00 15.32 C ATOM 1390 CG TYR A 188 86.618 22.170 28.997 1.00 14.45 C ATOM 1391 CD1 TYR A 188 87.057 21.121 29.820 1.00 14.93 C ATOM 1392 CD2 TYR A 188 85.846 23.184 29.578 1.00 13.58 C ATOM 1393 CE1 TYR A 188 86.732 21.092 31.192 1.00 15.46 C ATOM 1394 CE2 TYR A 188 85.510 23.161 30.944 1.00 13.59 C ATOM 1395 CZ TYR A 188 85.963 22.115 31.746 1.00 14.65 C ATOM 1396 OH TYR A 188 85.701 22.126 33.110 1.00 11.59 O ATOM 1397 N ALA A 189 83.620 21.244 27.393 1.00 13.87 N ATOM 1398 CA ALA A 189 82.236 21.633 27.682 1.00 12.76 C ATOM 1399 C ALA A 189 82.182 21.813 29.184 1.00 13.40 C ATOM 1400 O ALA A 189 82.905 21.135 29.914 1.00 11.70 O ATOM 1401 CB ALA A 189 81.265 20.541 27.257 1.00 12.20 C ATOM 1402 N TYR A 190 81.315 22.702 29.647 1.00 11.77 N ATOM 1403 CA TYR A 190 81.224 22.987 31.074 1.00 12.29 C ATOM 1404 C TYR A 190 79.824 22.743 31.661 1.00 12.45 C ATOM 1405 O TYR A 190 78.815 23.134 31.078 1.00 14.17 O ATOM 1406 CB TYR A 190 81.703 24.425 31.319 1.00 9.81 C ATOM 1407 CG TYR A 190 81.873 24.825 32.767 1.00 11.64 C ATOM 1408 CD1 TYR A 190 82.598 24.022 33.660 1.00 14.43 C ATOM 1409 CD2 TYR A 190 81.312 26.005 33.247 1.00 13.17 C ATOM 1410 CE1 TYR A 190 82.755 24.384 34.991 1.00 13.31 C ATOM 1411 CE2 TYR A 190 81.461 26.377 34.581 1.00 14.49 C ATOM 1412 CZ TYR A 190 82.182 25.562 35.445 1.00 13.89 C ATOM 1413 OH TYR A 190 82.323 25.931 36.762 1.00 14.18 O ATOM 1414 N LEU A 191 79.775 22.010 32.771 1.00 12.64 N ATOM 1415 CA LEU A 191 78.527 21.710 33.470 1.00 12.06 C ATOM 1416 C LEU A 191 78.369 22.726 34.597 1.00 11.68 C ATOM 1417 O LEU A 191 79.171 22.764 35.512 1.00 10.94 O ATOM 1418 CB LEU A 191 78.553 20.285 34.028 1.00 10.34 C ATOM 1419 CG LEU A 191 78.459 19.224 32.918 1.00 17.31 C ATOM 1420 CD1 LEU A 191 79.064 17.895 33.351 1.00 18.96 C ATOM 1421 CD2 LEU A 191 77.004 19.042 32.519 1.00 17.45 C ATOM 1422 N LEU A 192 77.352 23.576 34.482 1.00 11.84 N ATOM 1423 CA LEU A 192 77.076 24.624 35.458 1.00 11.62 C ATOM 1424 C LEU A 192 75.577 24.873 35.519 1.00 12.88 C ATOM 1425 O LEU A 192 74.813 24.374 34.688 1.00 12.51 O ATOM 1426 CB LEU A 192 77.813 25.931 35.113 1.00 12.53 C ATOM 1427 CG LEU A 192 77.286 26.779 33.941 1.00 17.08 C ATOM 1428 CD1 LEU A 192 78.078 28.063 33.884 1.00 15.17 C ATOM 1429 CD2 LEU A 192 77.358 26.024 32.585 1.00 12.31 C ATOM 1430 N GLU A 193 75.159 25.659 36.498 1.00 11.88 N ATOM 1431 CA GLU A 193 73.755 25.940 36.669 1.00 12.32 C ATOM 1432 C GLU A 193 73.249 26.832 35.534 1.00 10.87 C ATOM 1433 O GLU A 193 73.969 27.715 35.061 1.00 12.80 O ATOM 1434 CB GLU A 193 73.514 26.502 38.080 1.00 11.57 C ATOM 1435 CG GLU A 193 74.024 25.497 39.127 1.00 12.39 C ATOM 1436 CD GLU A 193 74.081 26.020 40.548 1.00 8.65 C ATOM 1437 OE1 GLU A 193 74.445 27.190 40.770 1.00 12.48 O ATOM 1438 OE2 GLU A 193 73.803 25.225 41.450 1.00 10.07 O1- ATOM 1439 N SER A 194 72.040 26.525 35.068 1.00 12.24 N ATOM 1440 CA SER A 194 71.367 27.217 33.964 1.00 11.55 C ATOM 1441 C SER A 194 71.414 28.736 34.083 1.00 10.71 C ATOM 1442 O SER A 194 71.621 29.416 33.089 1.00 11.68 O ATOM 1443 CB SER A 194 69.917 26.734 33.840 1.00 11.01 C ATOM 1444 OG SER A 194 69.218 26.912 35.058 1.00 12.52 O ATOM 1445 N THR A 195 71.259 29.248 35.303 1.00 11.46 N ATOM 1446 CA THR A 195 71.302 30.694 35.575 1.00 10.61 C ATOM 1447 C THR A 195 72.612 31.346 35.113 1.00 9.00 C ATOM 1448 O THR A 195 72.590 32.394 34.481 1.00 8.63 O ATOM 1449 CB THR A 195 71.134 30.966 37.092 1.00 13.44 C ATOM 1450 CG2 THR A 195 69.669 30.768 37.525 1.00 16.86 C ATOM 1451 OG1 THR A 195 71.970 30.060 37.823 1.00 12.54 O ATOM 1452 N MET A 196 73.751 30.742 35.463 1.00 11.25 N ATOM 1453 CA MET A 196 75.061 31.279 35.076 1.00 12.79 C ATOM 1454 C MET A 196 75.311 31.106 33.578 1.00 11.67 C ATOM 1455 O MET A 196 75.921 31.962 32.951 1.00 11.94 O ATOM 1456 CB MET A 196 76.202 30.614 35.871 1.00 14.40 C ATOM 1457 CG MET A 196 76.672 31.404 37.099 1.00 23.21 C ATOM 1458 SD MET A 196 76.738 30.399 38.607 1.00 30.51 S ATOM 1459 CE MET A 196 75.001 30.112 38.690 1.00 15.74 C ATOM 1460 N ASN A 197 74.827 29.987 33.034 1.00 10.26 N ATOM 1461 CA ASN A 197 74.957 29.658 31.624 1.00 12.96 C ATOM 1462 C ASN A 197 74.255 30.726 30.759 1.00 12.83 C ATOM 1463 O ASN A 197 74.843 31.274 29.823 1.00 12.45 O ATOM 1464 CB ASN A 197 74.337 28.280 31.394 1.00 12.37 C ATOM 1465 CG ASN A 197 74.926 27.564 30.196 1.00 13.37 C ATOM 1466 ND2 ASN A 197 74.707 26.254 30.120 1.00 10.38 N ATOM 1467 OD1 ASN A 197 75.580 28.176 29.357 1.00 12.25 O ATOM 1468 N GLU A 198 73.001 31.018 31.101 1.00 13.30 N ATOM 1469 CA GLU A 198 72.169 32.019 30.423 1.00 14.62 C ATOM 1470 C GLU A 198 72.788 33.428 30.542 1.00 14.24 C ATOM 1471 O GLU A 198 72.677 34.270 29.630 1.00 14.48 O ATOM 1472 CB GLU A 198 70.777 32.016 31.048 1.00 14.70 C ATOM 1473 CG GLU A 198 70.066 30.694 30.957 1.00 23.05 C ATOM 1474 CD GLU A 198 68.808 30.614 31.845 1.00 26.21 C ATOM 1475 OE1 GLU A 198 67.931 29.778 31.540 1.00 29.40 O ATOM 1476 OE2 GLU A 198 68.697 31.363 32.851 1.00 30.65 O1- ATOM 1477 N TYR A 199 73.416 33.698 31.682 1.00 14.49 N ATOM 1478 CA TYR A 199 74.089 34.972 31.855 1.00 13.56 C ATOM 1479 C TYR A 199 75.285 35.083 30.895 1.00 15.36 C ATOM 1480 O TYR A 199 75.427 36.094 30.194 1.00 15.00 O ATOM 1481 CB TYR A 199 74.591 35.157 33.284 1.00 15.35 C ATOM 1482 CG TYR A 199 75.548 36.324 33.420 1.00 14.85 C ATOM 1483 CD1 TYR A 199 75.099 37.650 33.297 1.00 16.22 C ATOM 1484 CD2 TYR A 199 76.915 36.106 33.664 1.00 15.09 C ATOM 1485 CE1 TYR A 199 75.999 38.740 33.419 1.00 14.70 C ATOM 1486 CE2 TYR A 199 77.815 37.181 33.780 1.00 15.95 C ATOM 1487 CZ TYR A 199 77.355 38.487 33.659 1.00 16.71 C ATOM 1488 OH TYR A 199 78.255 39.528 33.778 1.00 19.31 O ATOM 1489 N ILE A 200 76.144 34.057 30.871 1.00 13.25 N ATOM 1490 CA ILE A 200 77.337 34.064 30.000 1.00 13.55 C ATOM 1491 C ILE A 200 76.976 34.068 28.511 1.00 12.94 C ATOM 1492 O ILE A 200 77.677 34.661 27.697 1.00 12.20 O ATOM 1493 CB ILE A 200 78.272 32.866 30.280 1.00 9.03 C ATOM 1494 CG1 ILE A 200 78.792 32.920 31.724 1.00 10.09 C ATOM 1495 CG2 ILE A 200 79.420 32.859 29.286 1.00 7.38 C ATOM 1496 CD1 ILE A 200 79.734 34.092 32.025 1.00 13.52 C ATOM 1497 N GLU A 201 75.856 33.435 28.186 1.00 12.29 N ATOM 1498 CA GLU A 201 75.373 33.361 26.809 1.00 17.17 C ATOM 1499 C GLU A 201 75.059 34.777 26.285 1.00 18.07 C ATOM 1500 O GLU A 201 75.057 35.008 25.066 1.00 15.72 O ATOM 1501 CB GLU A 201 74.132 32.458 26.754 1.00 17.91 C ATOM 1502 CG GLU A 201 73.710 31.953 25.353 1.00 21.61 C ATOM 1503 CD GLU A 201 72.597 30.902 25.414 1.00 21.00 C ATOM 1504 OE1 GLU A 201 71.957 30.746 26.477 1.00 29.14 O ATOM 1505 OE2 GLU A 201 72.340 30.231 24.401 1.00 27.55 O1- ATOM 1506 N GLN A 202 74.806 35.722 27.199 1.00 16.34 N ATOM 1507 CA GLN A 202 74.509 37.090 26.782 1.00 18.06 C ATOM 1508 C GLN A 202 75.701 38.038 26.900 1.00 18.05 C ATOM 1509 O GLN A 202 75.547 39.245 26.748 1.00 19.14 O ATOM 1510 CB GLN A 202 73.294 37.664 27.529 1.00 18.10 C ATOM 1511 CG GLN A 202 71.960 36.910 27.293 1.00 23.60 C ATOM 1512 CD GLN A 202 71.662 36.618 25.811 1.00 26.91 C ATOM 1513 NE2 GLN A 202 71.267 35.383 25.519 1.00 26.32 N ATOM 1514 OE1 GLN A 202 71.795 37.487 24.948 1.00 27.37 O ATOM 1515 N ARG A 203 76.897 37.497 27.119 1.00 19.55 N ATOM 1516 CA ARG A 203 78.100 38.339 27.263 1.00 17.81 C ATOM 1517 C ARG A 203 79.079 38.170 26.128 1.00 17.04 C ATOM 1518 O ARG A 203 79.277 37.064 25.618 1.00 15.46 O ATOM 1519 CB ARG A 203 78.856 38.006 28.560 1.00 17.90 C ATOM 1520 CG ARG A 203 77.989 37.946 29.821 1.00 20.25 C ATOM 1521 CD ARG A 203 77.358 39.285 30.144 1.00 20.79 C ATOM 1522 NE ARG A 203 78.355 40.307 30.480 1.00 27.45 N ATOM 1523 CZ ARG A 203 78.072 41.604 30.611 1.00 28.92 C ATOM 1524 NH1 ARG A 203 76.819 42.033 30.430 1.00 31.90 N1+ ATOM 1525 NH2 ARG A 203 79.039 42.471 30.905 1.00 26.77 N ATOM 1526 N LYS A 204 79.709 39.264 25.734 1.00 18.89 N ATOM 1527 CA LYS A 204 80.719 39.177 24.690 1.00 21.45 C ATOM 1528 C LYS A 204 81.827 38.272 25.238 1.00 21.64 C ATOM 1529 O LYS A 204 82.035 38.216 26.449 1.00 23.83 O ATOM 1530 CB LYS A 204 81.234 40.572 24.324 1.00 21.03 C ATOM 1531 CG LYS A 204 80.332 41.280 23.296 1.00 23.40 C ATOM 1532 CD LYS A 204 80.297 42.814 23.436 1.00 28.45 C ATOM 1533 CE LYS A 204 81.672 43.440 23.303 1.00 33.24 C ATOM 1534 NZ LYS A 204 81.633 44.934 23.445 1.00 38.59 N1+ ATOM 1535 N PRO A 205 82.549 37.548 24.364 1.00 20.24 N ATOM 1536 CA PRO A 205 82.426 37.508 22.900 1.00 20.24 C ATOM 1537 C PRO A 205 81.297 36.712 22.249 1.00 20.33 C ATOM 1538 O PRO A 205 81.440 36.298 21.098 1.00 21.46 O ATOM 1539 CB PRO A 205 83.800 37.012 22.456 1.00 20.48 C ATOM 1540 CG PRO A 205 84.228 36.137 23.593 1.00 24.24 C ATOM 1541 CD PRO A 205 83.787 36.883 24.816 1.00 20.18 C ATOM 1542 N CYS A 206 80.196 36.487 22.976 1.00 20.77 N ATOM 1543 CA CYS A 206 79.011 35.766 22.473 1.00 18.55 C ATOM 1544 C CYS A 206 79.350 34.464 21.755 1.00 18.90 C ATOM 1545 O CYS A 206 78.720 34.111 20.757 1.00 17.44 O ATOM 1546 CB CYS A 206 78.205 36.666 21.522 1.00 18.76 C ATOM 1547 SG CYS A 206 77.869 38.333 22.179 1.00 21.22 S ATOM 1548 N ASP A 207 80.337 33.751 22.279 1.00 17.12 N ATOM 1549 CA ASP A 207 80.803 32.511 21.682 1.00 16.20 C ATOM 1550 C ASP A 207 80.401 31.246 22.426 1.00 15.70 C ATOM 1551 O ASP A 207 80.848 30.151 22.076 1.00 15.70 O ATOM 1552 CB ASP A 207 82.335 32.558 21.514 1.00 17.46 C ATOM 1553 CG ASP A 207 83.076 32.831 22.829 1.00 19.82 C ATOM 1554 OD1 ASP A 207 82.443 33.190 23.852 1.00 16.91 O ATOM 1555 OD2 ASP A 207 84.313 32.671 22.841 1.00 21.14 O1- ATOM 1556 N THR A 208 79.585 31.385 23.466 1.00 13.92 N ATOM 1557 CA THR A 208 79.153 30.207 24.214 1.00 14.29 C ATOM 1558 C THR A 208 77.661 30.084 24.081 1.00 12.53 C ATOM 1559 O THR A 208 76.969 31.022 23.677 1.00 12.21 O ATOM 1560 CB THR A 208 79.497 30.277 25.715 1.00 14.36 C ATOM 1561 CG2 THR A 208 80.987 30.533 25.896 1.00 10.41 C ATOM 1562 OG1 THR A 208 78.746 31.335 26.336 1.00 16.01 O ATOM 1563 N MET A 209 77.164 28.944 24.454 1.00 13.70 N ATOM 1564 CA MET A 209 75.758 28.655 24.310 1.00 16.82 C ATOM 1565 C MET A 209 75.340 27.564 25.283 1.00 15.83 C ATOM 1566 O MET A 209 76.124 26.672 25.587 1.00 13.03 O ATOM 1567 CB MET A 209 75.528 28.277 22.854 1.00 22.67 C ATOM 1568 CG MET A 209 74.101 27.882 22.477 1.00 26.93 C ATOM 1569 SD MET A 209 73.920 27.474 20.716 1.00 34.52 S ATOM 1570 CE MET A 209 73.127 25.873 20.809 1.00 24.77 C ATOM 1571 N LYS A 210 74.097 27.635 25.756 1.00 16.00 N ATOM 1572 CA LYS A 210 73.558 26.614 26.637 1.00 16.76 C ATOM 1573 C LYS A 210 72.858 25.567 25.758 1.00 18.50 C ATOM 1574 O LYS A 210 72.033 25.933 24.917 1.00 18.48 O ATOM 1575 CB LYS A 210 72.544 27.224 27.595 1.00 17.39 C ATOM 1576 CG LYS A 210 72.114 26.232 28.670 1.00 22.20 C ATOM 1577 CD LYS A 210 70.643 25.871 28.534 1.00 26.15 C ATOM 1578 CE LYS A 210 69.801 26.472 29.635 1.00 27.20 C ATOM 1579 NZ LYS A 210 70.066 27.932 29.802 1.00 34.39 N1+ ATOM 1580 N VAL A 211 73.186 24.283 25.927 1.00 17.66 N ATOM 1581 CA VAL A 211 72.535 23.230 25.130 1.00 19.44 C ATOM 1582 C VAL A 211 71.804 22.169 25.937 1.00 18.98 C ATOM 1583 O VAL A 211 72.206 21.806 27.049 1.00 17.73 O ATOM 1584 CB VAL A 211 73.499 22.501 24.136 1.00 20.56 C ATOM 1585 CG1 VAL A 211 73.896 23.434 23.006 1.00 22.05 C ATOM 1586 CG2 VAL A 211 74.719 21.946 24.853 1.00 14.13 C ATOM 1587 N GLY A 212 70.732 21.662 25.339 1.00 19.59 N ATOM 1588 CA GLY A 212 69.930 20.638 25.974 1.00 20.80 C ATOM 1589 C GLY A 212 69.067 21.143 27.117 1.00 19.55 C ATOM 1590 O GLY A 212 69.008 22.332 27.387 1.00 18.64 O ATOM 1591 N GLY A 213 68.359 20.229 27.770 1.00 20.77 N ATOM 1592 CA GLY A 213 67.499 20.631 28.867 1.00 21.64 C ATOM 1593 C GLY A 213 68.257 20.668 30.174 1.00 20.48 C ATOM 1594 O GLY A 213 69.466 20.397 30.203 1.00 22.45 O ATOM 1595 N ASN A 214 67.585 21.107 31.232 1.00 16.46 N ATOM 1596 CA ASN A 214 68.223 21.122 32.538 1.00 16.07 C ATOM 1597 C ASN A 214 68.272 19.673 33.043 1.00 14.45 C ATOM 1598 O ASN A 214 67.388 18.873 32.740 1.00 12.94 O ATOM 1599 CB ASN A 214 67.486 22.056 33.501 1.00 13.48 C ATOM 1600 CG ASN A 214 67.827 23.523 33.259 1.00 15.11 C ATOM 1601 ND2 ASN A 214 67.180 24.419 33.998 1.00 12.08 N ATOM 1602 OD1 ASN A 214 68.652 23.845 32.400 1.00 14.76 O ATOM 1603 N LEU A 215 69.354 19.323 33.728 1.00 13.45 N ATOM 1604 CA LEU A 215 69.550 17.971 34.237 1.00 14.71 C ATOM 1605 C LEU A 215 68.727 17.696 35.493 1.00 16.30 C ATOM 1606 O LEU A 215 68.403 16.546 35.797 1.00 17.64 O ATOM 1607 CB LEU A 215 71.053 17.709 34.483 1.00 17.99 C ATOM 1608 CG LEU A 215 71.989 17.305 33.321 1.00 15.68 C ATOM 1609 CD1 LEU A 215 71.851 18.197 32.123 1.00 21.43 C ATOM 1610 CD2 LEU A 215 73.424 17.300 33.786 1.00 17.16 C ATOM 1611 N ASP A 216 68.397 18.760 36.218 1.00 17.48 N ATOM 1612 CA ASP A 216 67.596 18.669 37.439 1.00 18.00 C ATOM 1613 C ASP A 216 66.861 19.989 37.675 1.00 17.34 C ATOM 1614 O ASP A 216 66.916 20.908 36.841 1.00 15.54 O ATOM 1615 CB ASP A 216 68.467 18.285 38.665 1.00 15.26 C ATOM 1616 CG ASP A 216 69.552 19.321 39.004 1.00 15.82 C ATOM 1617 OD1 ASP A 216 69.671 20.368 38.341 1.00 15.50 O ATOM 1618 OD2 ASP A 216 70.316 19.076 39.950 1.00 15.25 O1- ATOM 1619 N SER A 217 66.166 20.064 38.803 1.00 16.46 N ATOM 1620 CA SER A 217 65.425 21.259 39.182 1.00 17.01 C ATOM 1621 C SER A 217 65.708 21.515 40.652 1.00 18.48 C ATOM 1622 O SER A 217 65.612 20.621 41.483 1.00 20.59 O ATOM 1623 CB SER A 217 63.924 21.061 38.982 1.00 16.95 C ATOM 1624 OG SER A 217 63.649 20.795 37.628 1.00 17.91 O ATOM 1625 N LYS A 218 66.051 22.747 40.968 1.00 17.60 N ATOM 1626 CA LYS A 218 66.364 23.099 42.330 1.00 16.42 C ATOM 1627 C LYS A 218 66.274 24.619 42.491 1.00 15.32 C ATOM 1628 O LYS A 218 65.852 25.332 41.563 1.00 14.85 O ATOM 1629 CB LYS A 218 67.764 22.596 42.670 1.00 15.88 C ATOM 1630 CG LYS A 218 68.870 22.960 41.677 1.00 17.07 C ATOM 1631 CD LYS A 218 70.150 22.222 42.102 1.00 22.63 C ATOM 1632 CE LYS A 218 71.144 22.110 41.042 1.00 18.34 C ATOM 1633 NZ LYS A 218 72.025 20.930 41.195 1.00 15.57 N1+ ATOM 1634 N GLY A 219 66.677 25.114 43.658 1.00 12.51 N ATOM 1635 CA GLY A 219 66.590 26.535 43.906 1.00 12.33 C ATOM 1636 C GLY A 219 67.708 27.082 44.747 1.00 12.80 C ATOM 1637 O GLY A 219 68.468 26.335 45.364 1.00 13.54 O ATOM 1638 N TYR A 220 67.855 28.399 44.694 1.00 12.81 N ATOM 1639 CA TYR A 220 68.857 29.105 45.486 1.00 9.80 C ATOM 1640 C TYR A 220 68.057 29.691 46.643 1.00 12.08 C ATOM 1641 O TYR A 220 66.962 30.226 46.434 1.00 14.05 O ATOM 1642 CB TYR A 220 69.433 30.295 44.719 1.00 10.03 C ATOM 1643 CG TYR A 220 70.331 29.992 43.547 1.00 11.36 C ATOM 1644 CD1 TYR A 220 71.109 28.827 43.496 1.00 8.99 C ATOM 1645 CD2 TYR A 220 70.446 30.917 42.495 1.00 12.37 C ATOM 1646 CE1 TYR A 220 71.977 28.607 42.422 1.00 8.38 C ATOM 1647 CE2 TYR A 220 71.309 30.705 41.430 1.00 10.82 C ATOM 1648 CZ TYR A 220 72.069 29.550 41.405 1.00 9.74 C ATOM 1649 OH TYR A 220 72.946 29.372 40.380 1.00 10.82 O ATOM 1650 N GLY A 221 68.593 29.620 47.856 1.00 12.32 N ATOM 1651 CA GLY A 221 67.875 30.194 48.977 1.00 11.43 C ATOM 1652 C GLY A 221 68.780 31.086 49.788 1.00 7.65 C ATOM 1653 O GLY A 221 70.003 30.940 49.704 1.00 10.87 O ATOM 1654 N ILE A 222 68.191 32.049 50.502 1.00 8.90 N ATOM 1655 CA ILE A 222 68.947 32.940 51.404 1.00 9.14 C ATOM 1656 C ILE A 222 69.180 32.073 52.649 1.00 9.62 C ATOM 1657 O ILE A 222 68.228 31.503 53.213 1.00 9.81 O ATOM 1658 CB ILE A 222 68.145 34.187 51.829 1.00 10.75 C ATOM 1659 CG1 ILE A 222 67.741 35.023 50.606 1.00 16.13 C ATOM 1660 CG2 ILE A 222 68.961 35.035 52.790 1.00 10.47 C ATOM 1661 CD1 ILE A 222 68.895 35.610 49.870 1.00 19.81 C ATOM 1662 N ALA A 223 70.442 31.939 53.053 1.00 8.98 N ATOM 1663 CA ALA A 223 70.781 31.091 54.191 1.00 10.81 C ATOM 1664 C ALA A 223 71.134 31.832 55.469 1.00 8.97 C ATOM 1665 O ALA A 223 71.719 32.905 55.448 1.00 8.67 O ATOM 1666 CB ALA A 223 71.919 30.128 53.808 1.00 9.74 C ATOM 1667 N THR A 224 70.775 31.224 56.590 1.00 11.54 N ATOM 1668 CA THR A 224 71.063 31.785 57.903 1.00 10.64 C ATOM 1669 C THR A 224 71.523 30.632 58.812 1.00 11.76 C ATOM 1670 O THR A 224 71.291 29.458 58.508 1.00 9.47 O ATOM 1671 CB THR A 224 69.795 32.482 58.537 1.00 9.74 C ATOM 1672 CG2 THR A 224 69.573 33.842 57.944 1.00 6.42 C ATOM 1673 OG1 THR A 224 68.624 31.654 58.378 1.00 10.79 O ATOM 1674 N PRO A 225 72.173 30.952 59.948 1.00 12.82 N ATOM 1675 CA PRO A 225 72.606 29.863 60.827 1.00 14.10 C ATOM 1676 C PRO A 225 71.371 29.190 61.436 1.00 15.00 C ATOM 1677 O PRO A 225 70.304 29.807 61.566 1.00 15.51 O ATOM 1678 CB PRO A 225 73.430 30.590 61.894 1.00 12.90 C ATOM 1679 CG PRO A 225 73.843 31.864 61.227 1.00 14.53 C ATOM 1680 CD PRO A 225 72.616 32.252 60.474 1.00 10.50 C ATOM 1681 N LYS A 226 71.503 27.903 61.724 1.00 19.34 N ATOM 1682 CA LYS A 226 70.428 27.122 62.322 1.00 24.48 C ATOM 1683 C LYS A 226 69.901 27.830 63.575 1.00 24.39 C ATOM 1684 O LYS A 226 70.677 28.270 64.429 1.00 21.85 O ATOM 1685 CB LYS A 226 70.943 25.725 62.679 1.00 27.05 C ATOM 1686 CG LYS A 226 69.997 24.607 62.311 1.00 30.36 C ATOM 1687 CD LYS A 226 69.812 24.534 60.805 1.00 35.89 C ATOM 1688 CE LYS A 226 69.105 23.266 60.406 1.00 35.40 C ATOM 1689 NZ LYS A 226 69.778 22.132 61.097 1.00 39.61 N1+ ATOM 1690 N GLY A 227 68.580 28.001 63.630 1.00 28.68 N ATOM 1691 CA GLY A 227 67.952 28.666 64.757 1.00 29.83 C ATOM 1692 C GLY A 227 68.224 30.160 64.826 1.00 32.03 C ATOM 1693 O GLY A 227 68.227 30.741 65.910 1.00 34.27 O ATOM 1694 N SER A 228 68.494 30.789 63.683 1.00 30.58 N ATOM 1695 CA SER A 228 68.749 32.226 63.667 1.00 27.17 C ATOM 1696 C SER A 228 67.446 32.994 63.892 1.00 27.44 C ATOM 1697 O SER A 228 66.352 32.502 63.603 1.00 26.19 O ATOM 1698 CB SER A 228 69.381 32.653 62.342 1.00 25.80 C ATOM 1699 OG SER A 228 69.309 34.058 62.157 1.00 23.60 O ATOM 1700 N SER A 229 67.589 34.214 64.393 1.00 29.34 N ATOM 1701 CA SER A 229 66.455 35.088 64.672 1.00 31.12 C ATOM 1702 C SER A 229 65.864 35.639 63.370 1.00 29.28 C ATOM 1703 O SER A 229 64.648 35.808 63.252 1.00 28.37 O ATOM 1704 CB SER A 229 66.918 36.252 65.546 1.00 29.70 C ATOM 1705 OG SER A 229 65.803 36.864 66.149 1.00 39.17 O ATOM 1706 N LEU A 230 66.747 35.880 62.398 1.00 26.04 N ATOM 1707 CA LEU A 230 66.398 36.425 61.087 1.00 22.34 C ATOM 1708 C LEU A 230 65.636 35.511 60.143 1.00 17.94 C ATOM 1709 O LEU A 230 64.989 35.992 59.219 1.00 18.27 O ATOM 1710 CB LEU A 230 67.665 36.831 60.356 1.00 22.00 C ATOM 1711 CG LEU A 230 68.486 37.999 60.856 1.00 28.35 C ATOM 1712 CD1 LEU A 230 69.772 38.061 60.038 1.00 25.50 C ATOM 1713 CD2 LEU A 230 67.655 39.282 60.739 1.00 26.63 C ATOM 1714 N GLY A 231 65.782 34.202 60.325 1.00 18.57 N ATOM 1715 CA GLY A 231 65.145 33.242 59.436 1.00 16.56 C ATOM 1716 C GLY A 231 63.715 33.462 58.973 1.00 17.14 C ATOM 1717 O GLY A 231 63.456 33.540 57.767 1.00 13.46 O ATOM 1718 N ASN A 232 62.789 33.580 59.923 1.00 14.66 N ATOM 1719 CA ASN A 232 61.388 33.742 59.597 1.00 16.27 C ATOM 1720 C ASN A 232 61.097 34.967 58.750 1.00 15.91 C ATOM 1721 O ASN A 232 60.385 34.879 57.740 1.00 15.61 O ATOM 1722 CB ASN A 232 60.537 33.776 60.871 1.00 18.05 C ATOM 1723 CG ASN A 232 59.048 33.914 60.577 1.00 22.79 C ATOM 1724 ND2 ASN A 232 58.485 35.086 60.863 1.00 25.65 N ATOM 1725 OD1 ASN A 232 58.413 32.973 60.114 1.00 27.30 O ATOM 1726 N ALA A 233 61.629 36.108 59.173 1.00 14.28 N ATOM 1727 CA ALA A 233 61.402 37.353 58.463 1.00 13.21 C ATOM 1728 C ALA A 233 62.007 37.352 57.066 1.00 14.30 C ATOM 1729 O ALA A 233 61.359 37.829 56.135 1.00 14.12 O ATOM 1730 CB ALA A 233 61.926 38.511 59.260 1.00 15.06 C ATOM 1731 N VAL A 234 63.224 36.817 56.901 1.00 14.18 N ATOM 1732 CA VAL A 234 63.823 36.812 55.567 1.00 15.58 C ATOM 1733 C VAL A 234 63.068 35.876 54.620 1.00 14.21 C ATOM 1734 O VAL A 234 62.916 36.179 53.444 1.00 13.87 O ATOM 1735 CB VAL A 234 65.353 36.546 55.553 1.00 16.60 C ATOM 1736 CG1 VAL A 234 66.029 37.281 56.690 1.00 15.51 C ATOM 1737 CG2 VAL A 234 65.660 35.081 55.537 1.00 22.76 C ATOM 1738 N ASN A 235 62.505 34.796 55.148 1.00 14.01 N ATOM 1739 CA ASN A 235 61.734 33.894 54.298 1.00 15.41 C ATOM 1740 C ASN A 235 60.486 34.618 53.796 1.00 15.17 C ATOM 1741 O ASN A 235 60.142 34.535 52.614 1.00 10.93 O ATOM 1742 CB ASN A 235 61.334 32.617 55.042 1.00 17.96 C ATOM 1743 CG ASN A 235 60.586 31.642 54.153 1.00 16.86 C ATOM 1744 ND2 ASN A 235 59.365 31.298 54.541 1.00 19.71 N ATOM 1745 OD1 ASN A 235 61.078 31.252 53.101 1.00 16.01 O ATOM 1746 N LEU A 236 59.829 35.352 54.690 1.00 14.10 N ATOM 1747 CA LEU A 236 58.632 36.106 54.315 1.00 14.61 C ATOM 1748 C LEU A 236 58.964 37.195 53.311 1.00 13.43 C ATOM 1749 O LEU A 236 58.179 37.465 52.401 1.00 15.82 O ATOM 1750 CB LEU A 236 57.955 36.701 55.548 1.00 16.37 C ATOM 1751 CG LEU A 236 57.413 35.672 56.546 1.00 17.54 C ATOM 1752 CD1 LEU A 236 56.761 36.374 57.724 1.00 20.63 C ATOM 1753 CD2 LEU A 236 56.428 34.743 55.859 1.00 23.11 C ATOM 1754 N ALA A 237 60.128 37.816 53.470 1.00 12.90 N ATOM 1755 CA ALA A 237 60.581 38.862 52.552 1.00 11.23 C ATOM 1756 C ALA A 237 60.795 38.274 51.141 1.00 10.78 C ATOM 1757 O ALA A 237 60.387 38.862 50.148 1.00 12.49 O ATOM 1758 CB ALA A 237 61.875 39.492 53.075 1.00 8.07 C ATOM 1759 N VAL A 238 61.447 37.120 51.061 1.00 12.08 N ATOM 1760 CA VAL A 238 61.689 36.448 49.784 1.00 12.36 C ATOM 1761 C VAL A 238 60.340 36.150 49.097 1.00 15.30 C ATOM 1762 O VAL A 238 60.190 36.384 47.890 1.00 16.24 O ATOM 1763 CB VAL A 238 62.469 35.111 49.986 1.00 11.65 C ATOM 1764 CG1 VAL A 238 62.394 34.244 48.724 1.00 13.27 C ATOM 1765 CG2 VAL A 238 63.924 35.389 50.352 1.00 13.45 C ATOM 1766 N LEU A 239 59.374 35.622 49.850 1.00 13.93 N ATOM 1767 CA LEU A 239 58.051 35.329 49.286 1.00 13.12 C ATOM 1768 C LEU A 239 57.324 36.602 48.828 1.00 13.22 C ATOM 1769 O LEU A 239 56.774 36.637 47.736 1.00 14.08 O ATOM 1770 CB LEU A 239 57.186 34.577 50.290 1.00 12.48 C ATOM 1771 CG LEU A 239 57.657 33.173 50.619 1.00 12.56 C ATOM 1772 CD1 LEU A 239 56.771 32.604 51.691 1.00 10.71 C ATOM 1773 CD2 LEU A 239 57.617 32.323 49.363 1.00 14.11 C ATOM 1774 N LYS A 240 57.361 37.648 49.652 1.00 14.87 N ATOM 1775 CA LYS A 240 56.728 38.931 49.339 1.00 15.80 C ATOM 1776 C LYS A 240 57.361 39.532 48.070 1.00 17.47 C ATOM 1777 O LYS A 240 56.658 39.968 47.143 1.00 14.02 O ATOM 1778 CB LYS A 240 56.908 39.885 50.539 1.00 19.25 C ATOM 1779 CG LYS A 240 56.415 41.335 50.377 1.00 23.69 C ATOM 1780 CD LYS A 240 54.923 41.465 50.642 1.00 32.71 C ATOM 1781 CE LYS A 240 54.480 42.917 50.791 1.00 31.78 C ATOM 1782 NZ LYS A 240 55.029 43.532 52.032 1.00 32.22 N1+ ATOM 1783 N LEU A 241 58.693 39.521 48.013 1.00 17.28 N ATOM 1784 CA LEU A 241 59.402 40.080 46.864 1.00 15.95 C ATOM 1785 C LEU A 241 59.207 39.280 45.575 1.00 16.66 C ATOM 1786 O LEU A 241 59.215 39.855 44.494 1.00 17.13 O ATOM 1787 CB LEU A 241 60.887 40.295 47.186 1.00 14.18 C ATOM 1788 CG LEU A 241 61.206 41.345 48.268 1.00 13.44 C ATOM 1789 CD1 LEU A 241 62.712 41.493 48.452 1.00 14.54 C ATOM 1790 CD2 LEU A 241 60.594 42.679 47.909 1.00 11.81 C ATOM 1791 N ASN A 242 59.028 37.962 45.669 1.00 18.14 N ATOM 1792 CA ASN A 242 58.786 37.173 44.452 1.00 19.57 C ATOM 1793 C ASN A 242 57.366 37.478 43.953 1.00 19.85 C ATOM 1794 O ASN A 242 57.139 37.734 42.773 1.00 15.76 O ATOM 1795 CB ASN A 242 58.925 35.665 44.694 1.00 20.97 C ATOM 1796 CG ASN A 242 58.845 34.856 43.385 1.00 18.12 C ATOM 1797 ND2 ASN A 242 58.349 33.628 43.464 1.00 13.99 N ATOM 1798 OD1 ASN A 242 59.218 35.351 42.321 1.00 21.25 O ATOM 1799 N GLU A 243 56.418 37.489 44.877 1.00 19.11 N ATOM 1800 CA GLU A 243 55.046 37.767 44.514 1.00 21.75 C ATOM 1801 C GLU A 243 54.847 39.148 43.887 1.00 25.03 C ATOM 1802 O GLU A 243 54.030 39.285 42.981 1.00 27.73 O ATOM 1803 CB GLU A 243 54.129 37.545 45.722 1.00 18.88 C ATOM 1804 CG GLU A 243 54.009 36.059 46.058 1.00 20.13 C ATOM 1805 CD GLU A 243 53.323 35.775 47.373 1.00 22.78 C ATOM 1806 OE1 GLU A 243 52.579 36.663 47.871 1.00 22.93 O ATOM 1807 OE2 GLU A 243 53.533 34.652 47.895 1.00 16.77 O1- ATOM 1808 N GLN A 244 55.630 40.146 44.306 1.00 25.16 N ATOM 1809 CA GLN A 244 55.485 41.490 43.755 1.00 27.36 C ATOM 1810 C GLN A 244 56.145 41.679 42.394 1.00 25.75 C ATOM 1811 O GLN A 244 56.031 42.745 41.788 1.00 27.31 O ATOM 1812 CB GLN A 244 56.023 42.544 44.727 1.00 32.94 C ATOM 1813 CG GLN A 244 55.422 42.495 46.127 1.00 44.35 C ATOM 1814 CD GLN A 244 53.901 42.379 46.129 1.00 51.27 C ATOM 1815 NE2 GLN A 244 53.395 41.186 46.467 1.00 53.28 N ATOM 1816 OE1 GLN A 244 53.192 43.346 45.833 1.00 52.21 O ATOM 1817 N GLY A 245 56.842 40.653 41.921 1.00 22.13 N ATOM 1818 CA GLY A 245 57.527 40.754 40.644 1.00 20.47 C ATOM 1819 C GLY A 245 58.971 41.252 40.680 1.00 17.76 C ATOM 1820 O GLY A 245 59.613 41.310 39.632 1.00 16.21 O ATOM 1821 N LEU A 246 59.499 41.577 41.864 1.00 15.63 N ATOM 1822 CA LEU A 246 60.879 42.061 41.975 1.00 16.12 C ATOM 1823 C LEU A 246 61.966 41.073 41.533 1.00 14.69 C ATOM 1824 O LEU A 246 62.944 41.466 40.881 1.00 14.18 O ATOM 1825 CB LEU A 246 61.203 42.512 43.403 1.00 17.32 C ATOM 1826 CG LEU A 246 62.651 43.013 43.565 1.00 19.88 C ATOM 1827 CD1 LEU A 246 62.829 44.377 42.903 1.00 18.82 C ATOM 1828 CD2 LEU A 246 63.038 43.095 45.012 1.00 22.19 C ATOM 1829 N LEU A 247 61.828 39.807 41.915 1.00 10.48 N ATOM 1830 CA LEU A 247 62.845 38.834 41.556 1.00 11.73 C ATOM 1831 C LEU A 247 62.970 38.673 40.038 1.00 12.59 C ATOM 1832 O LEU A 247 64.088 38.591 39.507 1.00 11.71 O ATOM 1833 CB LEU A 247 62.588 37.509 42.265 1.00 10.38 C ATOM 1834 CG LEU A 247 62.507 37.667 43.795 1.00 13.19 C ATOM 1835 CD1 LEU A 247 62.348 36.289 44.445 1.00 11.99 C ATOM 1836 CD2 LEU A 247 63.760 38.392 44.346 1.00 9.97 C ATOM 1837 N ASP A 248 61.831 38.651 39.342 1.00 15.41 N ATOM 1838 CA ASP A 248 61.820 38.544 37.871 1.00 17.35 C ATOM 1839 C ASP A 248 62.407 39.821 37.253 1.00 16.08 C ATOM 1840 O ASP A 248 63.174 39.754 36.296 1.00 18.24 O ATOM 1841 CB ASP A 248 60.398 38.339 37.355 1.00 16.36 C ATOM 1842 CG ASP A 248 59.782 37.074 37.876 1.00 21.87 C ATOM 1843 OD1 ASP A 248 60.510 36.063 37.982 1.00 26.26 O ATOM 1844 OD2 ASP A 248 58.579 37.087 38.197 1.00 26.33 O1- ATOM 1845 N LYS A 249 62.064 40.966 37.846 1.00 15.19 N ATOM 1846 CA LYS A 249 62.540 42.264 37.409 1.00 18.28 C ATOM 1847 C LYS A 249 64.067 42.308 37.503 1.00 16.41 C ATOM 1848 O LYS A 249 64.751 42.691 36.554 1.00 15.02 O ATOM 1849 CB LYS A 249 61.918 43.351 38.291 1.00 22.99 C ATOM 1850 CG LYS A 249 62.051 44.762 37.745 1.00 28.75 C ATOM 1851 CD LYS A 249 61.547 45.807 38.730 1.00 31.40 C ATOM 1852 CE LYS A 249 60.083 46.143 38.534 1.00 34.77 C ATOM 1853 NZ LYS A 249 59.159 45.014 38.839 1.00 39.32 N1+ ATOM 1854 N LEU A 250 64.593 41.815 38.616 1.00 14.72 N ATOM 1855 CA LEU A 250 66.037 41.786 38.870 1.00 14.28 C ATOM 1856 C LEU A 250 66.793 40.835 37.952 1.00 12.32 C ATOM 1857 O LEU A 250 67.945 41.104 37.599 1.00 9.47 O ATOM 1858 CB LEU A 250 66.293 41.424 40.342 1.00 11.62 C ATOM 1859 CG LEU A 250 66.728 42.526 41.310 1.00 15.79 C ATOM 1860 CD1 LEU A 250 66.071 43.857 41.010 1.00 12.07 C ATOM 1861 CD2 LEU A 250 66.482 42.073 42.755 1.00 13.89 C ATOM 1862 N LYS A 251 66.180 39.699 37.602 1.00 12.30 N ATOM 1863 CA LYS A 251 66.847 38.765 36.703 1.00 13.78 C ATOM 1864 C LYS A 251 66.896 39.423 35.321 1.00 17.10 C ATOM 1865 O LYS A 251 67.929 39.371 34.643 1.00 18.07 O ATOM 1866 CB LYS A 251 66.148 37.404 36.644 1.00 13.58 C ATOM 1867 CG LYS A 251 66.946 36.324 35.889 1.00 16.06 C ATOM 1868 CD LYS A 251 66.135 35.029 35.808 1.00 23.53 C ATOM 1869 CE LYS A 251 66.695 33.956 34.853 1.00 23.29 C ATOM 1870 NZ LYS A 251 67.828 33.211 35.408 1.00 32.94 N1+ ATOM 1871 N ASN A 252 65.802 40.079 34.921 1.00 18.12 N ATOM 1872 CA ASN A 252 65.769 40.786 33.633 1.00 16.87 C ATOM 1873 C ASN A 252 66.811 41.873 33.567 1.00 14.16 C ATOM 1874 O ASN A 252 67.443 42.049 32.544 1.00 16.99 O ATOM 1875 CB ASN A 252 64.418 41.435 33.376 1.00 19.06 C ATOM 1876 CG ASN A 252 63.377 40.439 32.990 1.00 25.45 C ATOM 1877 ND2 ASN A 252 62.110 40.808 33.172 1.00 28.55 N ATOM 1878 OD1 ASN A 252 63.698 39.337 32.526 1.00 25.25 O ATOM 1879 N LYS A 253 66.975 42.610 34.656 1.00 14.17 N ATOM 1880 CA LYS A 253 67.949 43.707 34.725 1.00 12.17 C ATOM 1881 C LYS A 253 69.401 43.283 34.525 1.00 14.60 C ATOM 1882 O LYS A 253 70.139 43.905 33.756 1.00 15.46 O ATOM 1883 CB LYS A 253 67.843 44.414 36.076 1.00 14.57 C ATOM 1884 CG LYS A 253 68.916 45.464 36.304 1.00 17.07 C ATOM 1885 CD LYS A 253 68.803 46.069 37.674 1.00 17.20 C ATOM 1886 CE LYS A 253 69.929 47.068 37.918 1.00 20.87 C ATOM 1887 NZ LYS A 253 69.877 47.657 39.307 1.00 21.26 N1+ ATOM 1888 N TRP A 254 69.804 42.226 35.230 1.00 13.54 N ATOM 1889 CA TRP A 254 71.181 41.737 35.198 1.00 12.84 C ATOM 1890 C TRP A 254 71.542 40.711 34.127 1.00 12.06 C ATOM 1891 O TRP A 254 72.720 40.526 33.829 1.00 13.90 O ATOM 1892 CB TRP A 254 71.581 41.228 36.599 1.00 12.34 C ATOM 1893 CG TRP A 254 71.616 42.350 37.625 1.00 12.05 C ATOM 1894 CD1 TRP A 254 70.658 42.637 38.551 1.00 12.73 C ATOM 1895 CD2 TRP A 254 72.607 43.380 37.742 1.00 13.27 C ATOM 1896 CE2 TRP A 254 72.166 44.268 38.755 1.00 16.86 C ATOM 1897 CE3 TRP A 254 73.819 43.647 37.087 1.00 15.08 C ATOM 1898 NE1 TRP A 254 70.979 43.783 39.228 1.00 14.39 N ATOM 1899 CZ2 TRP A 254 72.898 45.414 39.128 1.00 15.50 C ATOM 1900 CZ3 TRP A 254 74.553 44.794 37.462 1.00 13.51 C ATOM 1901 CH2 TRP A 254 74.083 45.657 38.474 1.00 15.73 C ATOM 1902 N TRP A 255 70.538 40.069 33.541 1.00 10.04 N ATOM 1903 CA TRP A 255 70.775 39.050 32.514 1.00 14.32 C ATOM 1904 C TRP A 255 70.541 39.538 31.081 1.00 17.36 C ATOM 1905 O TRP A 255 71.430 39.457 30.218 1.00 16.20 O ATOM 1906 CB TRP A 255 69.857 37.836 32.737 1.00 10.35 C ATOM 1907 CG TRP A 255 70.381 36.751 33.632 1.00 12.10 C ATOM 1908 CD1 TRP A 255 70.713 35.481 33.255 1.00 14.15 C ATOM 1909 CD2 TRP A 255 70.605 36.815 35.053 1.00 13.00 C ATOM 1910 CE2 TRP A 255 71.077 35.547 35.461 1.00 14.87 C ATOM 1911 CE3 TRP A 255 70.451 37.826 36.020 1.00 11.94 C ATOM 1912 NE1 TRP A 255 71.124 34.750 34.344 1.00 15.56 N ATOM 1913 CZ2 TRP A 255 71.407 35.253 36.794 1.00 13.78 C ATOM 1914 CZ3 TRP A 255 70.779 37.536 37.351 1.00 10.55 C ATOM 1915 CH2 TRP A 255 71.252 36.262 37.720 1.00 11.33 C ATOM 1916 N TYR A 256 69.334 40.059 30.868 1.00 18.19 N ATOM 1917 CA TYR A 256 68.867 40.436 29.520 1.00 18.41 C ATOM 1918 C TYR A 256 68.870 41.952 29.202 1.00 19.70 C ATOM 1919 O TYR A 256 69.273 42.333 28.087 1.00 16.17 O ATOM 1920 CB TYR A 256 67.479 39.766 29.272 1.00 20.22 C ATOM 1921 CG TYR A 256 67.538 38.310 29.672 1.00 21.66 C ATOM 1922 CD1 TYR A 256 68.357 37.415 28.969 1.00 25.62 C ATOM 1923 CD2 TYR A 256 66.841 37.821 30.781 1.00 18.50 C ATOM 1924 CE1 TYR A 256 68.490 36.078 29.366 1.00 22.62 C ATOM 1925 CE2 TYR A 256 66.971 36.483 31.185 1.00 21.56 C ATOM 1926 CZ TYR A 256 67.803 35.622 30.471 1.00 23.36 C ATOM 1927 OH TYR A 256 67.925 34.311 30.873 1.00 27.07 O ATOM 1928 N ASP A 257 68.445 42.827 30.122 1.00 20.73 N ATOM 1929 CA ASP A 257 68.437 44.268 29.869 1.00 23.84 C ATOM 1930 C ASP A 257 69.825 44.769 29.501 1.00 25.81 C ATOM 1931 O ASP A 257 69.984 45.602 28.617 1.00 27.65 O ATOM 1932 CB ASP A 257 67.954 45.044 31.091 1.00 26.66 C ATOM 1933 CG ASP A 257 66.471 44.872 31.350 1.00 31.80 C ATOM 1934 OD1 ASP A 257 65.779 44.167 30.579 1.00 35.67 O ATOM 1935 OD2 ASP A 257 65.991 45.457 32.348 1.00 34.43 O1- ATOM 1936 N LYS A 258 70.824 44.253 30.206 1.00 29.59 N ATOM 1937 CA LYS A 258 72.218 44.613 29.970 1.00 32.02 C ATOM 1938 C LYS A 258 72.939 43.615 29.026 1.00 30.93 C ATOM 1939 O LYS A 258 74.179 43.553 29.019 1.00 29.70 O ATOM 1940 CB LYS A 258 72.958 44.654 31.314 1.00 35.98 C ATOM 1941 CG LYS A 258 72.438 45.684 32.309 1.00 38.84 C ATOM 1942 CD LYS A 258 73.047 45.474 33.706 1.00 38.49 C ATOM 1943 CE LYS A 258 72.802 46.678 34.601 1.00 39.27 C ATOM 1944 NZ LYS A 258 71.382 47.142 34.515 1.00 43.16 N1+ ATOM 1945 N GLY A 259 72.173 42.832 28.259 1.00 26.76 N ATOM 1946 CA GLY A 259 72.760 41.852 27.353 1.00 26.17 C ATOM 1947 C GLY A 259 73.664 42.454 26.292 1.00 24.82 C ATOM 1948 O GLY A 259 73.318 43.485 25.727 1.00 23.27 O ATOM 1949 N GLU A 260 74.809 41.816 26.018 1.00 24.69 N ATOM 1950 CA GLU A 260 75.783 42.310 25.022 1.00 21.70 C ATOM 1951 C GLU A 260 75.732 41.573 23.673 1.00 21.06 C ATOM 1952 O GLU A 260 76.509 41.881 22.774 1.00 18.61 O ATOM 1953 CB GLU A 260 77.219 42.195 25.569 1.00 22.16 C ATOM 1954 CG GLU A 260 77.535 43.003 26.830 1.00 22.72 C ATOM 1955 CD GLU A 260 78.971 42.814 27.326 1.00 22.22 C ATOM 1956 OE1 GLU A 260 79.643 43.826 27.620 1.00 25.97 O ATOM 1957 OE2 GLU A 260 79.437 41.663 27.439 1.00 18.80 O1- ATOM 1958 N CYS A 261 74.836 40.596 23.544 1.00 20.16 N ATOM 1959 CA CYS A 261 74.741 39.784 22.325 1.00 19.87 C ATOM 1960 C CYS A 261 73.493 39.996 21.484 1.00 20.16 C ATOM 1961 CB CYS A 261 74.889 38.299 22.682 1.00 17.40 C ATOM 1962 SG CYS A 261 76.442 37.953 23.574 1.00 21.86 S TER 1963 CYS A 261 HETATM 1964 ZN ZN A 269 60.996 46.614 48.606 1.00 22.13 ZN HETATM 1965 N GLU A 274 75.284 27.362 43.370 1.00 10.34 N HETATM 1966 CA GLU A 274 76.276 26.268 43.589 1.00 14.15 C HETATM 1967 C GLU A 274 76.403 25.926 45.066 1.00 14.46 C HETATM 1968 O GLU A 274 77.187 25.019 45.385 1.00 14.65 O HETATM 1969 CB GLU A 274 77.641 26.655 43.016 1.00 15.33 C HETATM 1970 CG GLU A 274 77.754 26.524 41.485 1.00 14.59 C HETATM 1971 CD GLU A 274 77.803 25.070 41.023 1.00 16.26 C HETATM 1972 OE1 GLU A 274 77.626 24.817 39.806 1.00 16.55 O HETATM 1973 OE2 GLU A 274 78.018 24.174 41.872 1.00 11.20 O HETATM 1974 OXT GLU A 274 75.695 26.557 45.878 1.00 14.16 O HETATM 1975 O HOH A 275 59.004 32.062 57.428 1.00 18.31 O HETATM 1976 O HOH A 276 57.832 34.871 39.942 1.00 11.53 O HETATM 1977 O HOH A 277 67.271 31.724 55.980 1.00 14.15 O HETATM 1978 O HOH A 278 65.477 17.683 40.227 1.00 17.48 O HETATM 1979 O HOH A 279 78.930 33.505 36.595 1.00 20.17 O HETATM 1980 O HOH A 280 82.543 29.201 18.618 1.00 14.67 O HETATM 1981 O HOH A 281 68.402 48.245 52.761 1.00 16.95 O HETATM 1982 O HOH A 282 76.504 30.190 27.604 1.00 15.14 O HETATM 1983 O HOH A 283 98.780 9.541 37.698 1.00 12.87 O HETATM 1984 O HOH A 284 64.562 31.916 55.842 1.00 15.41 O HETATM 1985 O HOH A 285 82.516 23.308 24.145 1.00 12.38 O HETATM 1986 O HOH A 286 73.683 45.540 49.079 1.00 11.40 O HETATM 1987 O HOH A 287 89.539 56.820 45.150 1.00 13.59 O HETATM 1988 O HOH A 288 66.902 23.173 45.858 1.00 13.53 O HETATM 1989 O HOH A 289 67.820 29.143 35.109 1.00 14.25 O HETATM 1990 O HOH A 290 72.893 48.847 56.188 1.00 11.93 O HETATM 1991 O HOH A 291 76.489 22.824 18.572 1.00 16.63 O HETATM 1992 O HOH A 292 74.015 23.409 62.449 1.00 22.89 O HETATM 1993 O HOH A 293 59.293 37.985 40.915 1.00 15.83 O HETATM 1994 O HOH A 294 93.391 8.519 35.324 1.00 17.08 O HETATM 1995 O HOH A 295 73.643 46.426 42.231 1.00 15.41 O HETATM 1996 O HOH A 296 80.223 22.036 41.757 1.00 16.04 O HETATM 1997 O HOH A 297 70.764 33.502 27.749 1.00 17.67 O HETATM 1998 O HOH A 298 86.129 33.853 32.307 1.00 15.26 O HETATM 1999 O HOH A 299 65.478 22.933 35.957 1.00 9.82 O HETATM 2000 O HOH A 300 76.443 25.715 18.912 1.00 20.69 O HETATM 2001 O HOH A 301 67.656 46.931 45.594 1.00 13.29 O HETATM 2002 O HOH A 302 74.215 27.036 61.407 1.00 16.33 O HETATM 2003 O HOH A 303 86.611 33.965 23.781 1.00 25.48 O HETATM 2004 O HOH A 304 61.116 22.176 37.062 1.00 24.15 O HETATM 2005 O HOH A 305 79.390 18.870 51.668 1.00 24.47 O HETATM 2006 O HOH A 306 81.851 38.949 40.084 1.00 17.37 O HETATM 2007 O HOH A 307 73.947 49.598 53.412 1.00 27.47 O HETATM 2008 O HOH A 308 68.866 18.138 42.372 1.00 32.01 O HETATM 2009 O HOH A 309 90.392 28.678 32.986 1.00 20.15 O HETATM 2010 O HOH A 310 82.539 30.605 41.425 1.00 18.64 O HETATM 2011 O HOH A 311 75.096 42.036 33.893 1.00 18.46 O HETATM 2012 O HOH A 312 77.702 21.081 50.137 1.00 23.56 O HETATM 2013 O HOH A 313 86.017 31.950 54.111 1.00 24.92 O HETATM 2014 O HOH A 314 59.775 31.135 46.708 1.00 18.12 O HETATM 2015 O HOH A 315 77.611 41.316 20.540 1.00 32.37 O HETATM 2016 O HOH A 316 89.244 15.195 36.875 1.00 16.57 O HETATM 2017 O HOH A 317 77.572 8.758 40.169 1.00 19.79 O HETATM 2018 O HOH A 318 64.202 44.642 34.673 1.00 16.22 O HETATM 2019 O HOH A 319 70.603 46.166 62.204 1.00 21.89 O HETATM 2020 O HOH A 320 79.292 33.979 25.310 1.00 11.86 O HETATM 2021 O HOH A 321 65.213 35.854 40.054 1.00 16.08 O HETATM 2022 O HOH A 322 85.261 32.949 44.437 1.00 17.95 O HETATM 2023 O HOH A 323 83.470 25.050 18.763 1.00 13.99 O HETATM 2024 O HOH A 324 89.677 14.535 29.706 1.00 35.59 O HETATM 2025 O HOH A 325 84.283 35.186 45.848 1.00 14.28 O HETATM 2026 O HOH A 326 71.337 17.902 28.332 1.00 27.04 O HETATM 2027 O HOH A 327 84.498 29.657 55.182 1.00 14.50 O HETATM 2028 O HOH A 328 66.073 48.814 47.084 1.00 21.49 O HETATM 2029 O HOH A 329 78.262 11.573 21.713 1.00 29.64 O HETATM 2030 O HOH A 330 86.998 51.019 48.640 1.00 28.28 O HETATM 2031 O HOH A 331 76.460 33.671 23.038 1.00 27.26 O HETATM 2032 O HOH A 332 84.145 20.332 19.459 1.00 25.11 O HETATM 2033 O HOH A 333 92.918 10.070 38.264 1.00 31.27 O HETATM 2034 O HOH A 334 80.423 49.713 37.638 1.00 24.87 O HETATM 2035 O HOH A 335 65.621 25.657 56.448 1.00 18.64 O HETATM 2036 O HOH A 336 63.324 24.886 44.030 1.00 17.79 O HETATM 2037 O HOH A 337 72.255 40.133 24.606 1.00 27.47 O HETATM 2038 O HOH A 338 83.866 29.194 43.489 1.00 18.38 O HETATM 2039 O HOH A 339 91.182 24.730 34.452 1.00 33.76 O HETATM 2040 O HOH A 340 66.443 31.606 37.180 1.00 21.36 O HETATM 2041 O HOH A 341 82.189 40.462 36.027 1.00 31.42 O HETATM 2042 O HOH A 342 76.339 33.032 15.945 1.00 36.73 O HETATM 2043 O HOH A 343 79.679 23.547 38.114 1.00 16.60 O HETATM 2044 O HOH A 344 84.923 18.115 18.279 1.00 30.14 O HETATM 2045 O HOH A 345 60.417 30.678 43.840 1.00 28.42 O HETATM 2046 O HOH A 346 61.881 30.824 41.768 1.00 19.99 O HETATM 2047 O HOH A 347 73.490 10.397 22.735 1.00 30.81 O HETATM 2048 O HOH A 348 73.441 28.062 64.965 1.00 31.12 O HETATM 2049 O HOH A 349 83.457 33.252 38.995 1.00 16.42 O HETATM 2050 O HOH A 350 86.303 24.523 24.289 1.00 21.39 O HETATM 2051 O HOH A 351 95.416 18.298 36.853 1.00 28.01 O HETATM 2052 O HOH A 352 83.581 22.563 17.848 1.00 20.04 O HETATM 2053 O HOH A 353 83.644 33.018 41.998 1.00 20.85 O HETATM 2054 O HOH A 354 90.008 19.259 43.494 1.00 33.39 O HETATM 2055 O HOH A 355 81.730 14.116 49.130 1.00 35.71 O HETATM 2056 O HOH A 356 68.807 23.901 29.620 1.00 40.08 O HETATM 2057 O HOH A 357 85.185 49.930 52.335 1.00 22.18 O HETATM 2058 O HOH A 358 81.266 35.299 18.691 1.00 23.03 O HETATM 2059 O HOH A 359 76.068 26.719 63.483 1.00 20.12 O HETATM 2060 O HOH A 360 67.526 30.655 60.525 1.00 21.05 O HETATM 2061 O HOH A 361 71.609 35.290 61.672 1.00 20.37 O HETATM 2062 O HOH A 362 64.007 31.732 38.674 1.00 16.75 O HETATM 2063 O HOH A 363 64.413 24.395 46.519 1.00 17.35 O HETATM 2064 O HOH A 364 77.105 27.078 38.165 1.00 12.06 O HETATM 2065 O HOH A 365 80.731 46.101 52.430 1.00 16.23 O HETATM 2066 O HOH A 366 80.056 26.969 38.125 1.00 18.05 O HETATM 2067 O HOH A 367 60.027 49.318 49.901 1.00 4.89 O HETATM 2068 O HOH A 368 74.079 22.635 40.978 1.00 18.77 O CONECT 291 1964 CONECT 324 1964 CONECT 1964 291 324 END propka-3.5.1/tests/pdb/1HPX-warn.pdb000066400000000000000000000025371454467047000171210ustar00rootroot00000000000000ATOM 1 N PRO A 1 12.435 14.677 30.369 1.00 35.93 N ATOM 2 CA PRO A 1 11.739 15.379 29.269 1.00 34.94 C ATOM 2 CA PRO A 1 11.739 15.379 29.269 1.00 34.94 C ATOM 3 C PRO A 1 10.309 14.853 29.143 1.00 32.24 C ATOM 4 O PRO A 1 10.035 13.743 29.578 1.00 32.11 O ATOM 5 CB PRO A 1 12.566 15.121 27.988 1.00 34.34 C ATOM 6 CG PRO A 1 13.973 14.970 28.518 1.00 35.36 C ATOM 7 CD PRO A 1 13.768 14.261 29.859 1.00 35.14 C ATOM 8 N GLN A 2 9.436 15.666 28.552 1.00 29.85 N ATOM 9 CA GLN A 2 8.117 15.184 28.193 1.00 29.27 C ATOM 10 C GLN A 2 7.939 15.392 26.711 1.00 28.61 C ATOM 11 O GLN A 2 8.147 16.506 26.246 1.00 31.02 O ATOM 12 CB GLN A 2 7.108 15.981 28.932 1.00 28.24 C ATOM 13 CG GLN A 2 5.789 15.599 28.365 1.00 32.41 C ATOM 14 CD GLN A 2 4.735 16.247 29.153 1.00 37.59 C ATOM 15 OE1 GLN A 2 4.403 15.796 30.243 1.00 39.05 O ATOM 16 NE2 GLN A 2 4.210 17.303 28.540 1.00 39.28 N END propka-3.5.1/tests/pdb/1HPX.pdb000066400000000000000000005024471454467047000161610ustar00rootroot00000000000000HEADER HYDROLASE/HYDROLASE INHIBITOR 18-MAY-95 1HPX TITLE HIV-1 PROTEASE COMPLEXED WITH THE INHIBITOR KNI-272 COMPND MOL_ID: 1; COMPND 2 MOLECULE: HIV-1 PROTEASE; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; SOURCE 3 ORGANISM_TAXID: 11676; SOURCE 4 STRAIN: HIVLAI; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562 KEYWDS ACID PROTEASE, HYDROLASE, HYDROLASE-HYDROLASE INHIBITOR COMPLEX EXPDTA X-RAY DIFFRACTION AUTHOR T.N.BHAT,J.W.ERICKSON REVDAT 4 13-JUL-11 1HPX 1 VERSN REVDAT 3 24-FEB-09 1HPX 1 VERSN REVDAT 2 01-APR-03 1HPX 1 JRNL REVDAT 1 08-MAR-96 1HPX 0 JRNL AUTH E.T.BALDWIN,T.N.BHAT,S.GULNIK,B.LIU,I.A.TOPOL,Y.KISO, JRNL AUTH 2 T.MIMOTO,H.MITSUYA,J.W.ERICKSON JRNL TITL STRUCTURE OF HIV-1 PROTEASE WITH KNI-272, A TIGHT-BINDING JRNL TITL 2 TRANSITION-STATE ANALOG CONTAINING ALLOPHENYLNORSTATINE. JRNL REF STRUCTURE V. 3 581 1995 JRNL REFN ISSN 0969-2126 JRNL PMID 8590019 JRNL DOI 10.1016/S0969-2126(01)00192-7 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH T.N.BHAT,E.T.BALDWIN,B.LIU,Y.-S.E.CHENG,J.W.ERICKSON REMARK 1 TITL CRYSTAL STRUCTURE OF A TETHERED DIMER OF HIV-1 PROTEINASE REMARK 1 TITL 2 COMPLEXED WITH AN INHIBITOR REMARK 1 REF NAT.STRUCT.BIOL. V. 1 552 1994 REMARK 1 REFN ISSN 1072-8368 REMARK 1 REFERENCE 2 REMARK 1 AUTH A.WLODAWER,J.W.ERICKSON REMARK 1 TITL STRUCTURE-BASED INHIBITORS OF HIV-1 PROTEASE REMARK 1 REF ANNU.REV.BIOCHEM. V. 62 543 1993 REMARK 1 REFN ISSN 0066-4154 REMARK 2 REMARK 2 RESOLUTION. 2.00 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 7.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 86.0 REMARK 3 NUMBER OF REFLECTIONS : 9665 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 R VALUE (WORKING SET) : 0.170 REMARK 3 FREE R VALUE : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : NULL REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL REMARK 3 BIN R VALUE (WORKING SET) : NULL REMARK 3 BIN FREE R VALUE : NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 1516 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 46 REMARK 3 SOLVENT ATOMS : 6 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.01 REMARK 3 ESD FROM SIGMAA (A) : NULL REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM C-V SIGMAA (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.014 REMARK 3 BOND ANGLES (DEGREES) : 3.00 REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL REMARK 3 IMPROPER ANGLES (DEGREES) : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : NULL REMARK 3 TOPOLOGY FILE 1 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1HPX COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : NULL REMARK 200 TEMPERATURE (KELVIN) : NULL REMARK 200 PH : NULL REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : NULL REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : NULL REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : IMAGE PLATE REMARK 200 DETECTOR MANUFACTURER : RIGAKU REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MSI REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 9665 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.000 REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 86.0 REMARK 200 DATA REDUNDANCY : 3.600 REMARK 200 R MERGE (I) : 0.06500 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: NULL REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL REMARK 200 SOFTWARE USED: X-PLOR REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 44.34 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.21 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: NULL REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X+1/2,-Y,Z+1/2 REMARK 290 3555 -X,Y+1/2,-Z+1/2 REMARK 290 4555 X+1/2,-Y+1/2,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 25.95000 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 31.15000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 29.55000 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 31.15000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 25.95000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 29.55000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 4970 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 9180 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -28.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 ARG A 57 NE - CZ - NH2 ANGL. DEV. = -3.8 DEGREES REMARK 500 TYR B 59 CB - CG - CD2 ANGL. DEV. = -4.0 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 630 REMARK 630 MOLECULE TYPE: NULL REMARK 630 MOLECULE NAME: (4R)-N-TERT-BUTYL-3-[(2S,3S)-2-HYDROXY-3-({N- REMARK 630 [(ISOQUINOLIN-5-YLOXY)ACETYL]-S-METHYL-L-CYSTEINYL}AMINO)-4- REMARK 630 PHENYLBUTANOYL]-1,3-THIAZOLIDINE-4-CARBOXAMIDE REMARK 630 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 630 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 630 REMARK 630 M RES C SSSEQI REMARK 630 KNI B 900 REMARK 630 SOURCE: NULL REMARK 630 TAXONOMY: NULL REMARK 630 SUBCOMP: TUC SMC 005 PRS NTB REMARK 630 DETAILS: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE KNI B 900 DBREF 1HPX A 1 99 UNP P03367 POL_HV1BR 69 167 DBREF 1HPX B 1 99 UNP P03367 POL_HV1BR 69 167 SEQRES 1 A 99 PRO GLN ILE THR LEU TRP GLN ARG PRO LEU VAL THR ILE SEQRES 2 A 99 LYS ILE GLY GLY GLN LEU LYS GLU ALA LEU LEU ASP THR SEQRES 3 A 99 GLY ALA ASP ASP THR VAL LEU GLU GLU MET SER LEU PRO SEQRES 4 A 99 GLY ARG TRP LYS PRO LYS MET ILE GLY GLY ILE GLY GLY SEQRES 5 A 99 PHE ILE LYS VAL ARG GLN TYR ASP GLN ILE LEU ILE GLU SEQRES 6 A 99 ILE CYS GLY HIS LYS ALA ILE GLY THR VAL LEU VAL GLY SEQRES 7 A 99 PRO THR PRO VAL ASN ILE ILE GLY ARG ASN LEU LEU THR SEQRES 8 A 99 GLN ILE GLY CYS THR LEU ASN PHE SEQRES 1 B 99 PRO GLN ILE THR LEU TRP GLN ARG PRO LEU VAL THR ILE SEQRES 2 B 99 LYS ILE GLY GLY GLN LEU LYS GLU ALA LEU LEU ASP THR SEQRES 3 B 99 GLY ALA ASP ASP THR VAL LEU GLU GLU MET SER LEU PRO SEQRES 4 B 99 GLY ARG TRP LYS PRO LYS MET ILE GLY GLY ILE GLY GLY SEQRES 5 B 99 PHE ILE LYS VAL ARG GLN TYR ASP GLN ILE LEU ILE GLU SEQRES 6 B 99 ILE CYS GLY HIS LYS ALA ILE GLY THR VAL LEU VAL GLY SEQRES 7 B 99 PRO THR PRO VAL ASN ILE ILE GLY ARG ASN LEU LEU THR SEQRES 8 B 99 GLN ILE GLY CYS THR LEU ASN PHE HET KNI B 900 87 HETNAM KNI (4R)-N-TERT-BUTYL-3-[(2S,3S)-2-HYDROXY-3-({N- HETNAM 2 KNI [(ISOQUINOLIN-5-YLOXY)ACETYL]-S-METHYL-L- HETNAM 3 KNI CYSTEINYL}AMINO)-4-PHENYLBUTANOYL]-1,3-THIAZOLIDINE-4- HETNAM 4 KNI CARBOXAMIDE HETSYN KNI KNI-272, (N-TERT-BUTYL-THIOPROLINE)-(5- HETSYN 2 KNI ISOQUINOLYLOXYACETYL-METHYLTHIOALANINE)- HETSYN 3 KNI ALLOPHENYLNORSTATINE FORMUL 3 KNI C33 H41 N5 O6 S2 FORMUL 4 HOH *6(H2 O) HELIX 1 1 ARG A 87 ILE A 93 1 7 HELIX 2 2 ARG B 87 LEU B 90 1 4 SHEET 1 A 2 LEU A 10 ILE A 15 0 SHEET 2 A 2 GLN A 18 LEU A 23 -1 N ALA A 22 O VAL A 11 SHEET 1 B 4 THR A 31 GLU A 34 0 SHEET 2 B 4 VAL A 75 GLY A 78 1 N LEU A 76 O THR A 31 SHEET 3 B 4 GLY A 52 TYR A 59 -1 N TYR A 59 O VAL A 75 SHEET 4 B 4 TRP A 42 GLY A 49 -1 N GLY A 49 O GLY A 52 SHEET 1 C 2 ILE A 62 ILE A 66 0 SHEET 2 C 2 HIS A 69 GLY A 73 -1 N GLY A 73 O ILE A 62 SHEET 1 D 2 THR A 96 ASN A 98 0 SHEET 2 D 2 THR B 96 ASN B 98 -1 N ASN B 98 O THR A 96 SHEET 1 E 4 GLN B 18 LEU B 23 0 SHEET 2 E 4 LEU B 10 ILE B 15 -1 N ILE B 15 O GLN B 18 SHEET 3 E 4 ILE B 62 ILE B 66 -1 N GLU B 65 O LYS B 14 SHEET 4 E 4 HIS B 69 GLY B 73 -1 N GLY B 73 O ILE B 62 SHEET 1 F 3 TRP B 42 GLY B 49 0 SHEET 2 F 3 GLY B 52 TYR B 59 -1 N GLN B 58 O LYS B 43 SHEET 3 F 3 VAL B 75 GLY B 78 -1 N VAL B 77 O ARG B 57 SITE 1 AC1 17 ASP A 25 GLY A 27 ALA A 28 PRO A 81 SITE 2 AC1 17 VAL A 82 ILE A 84 ASP B 25 GLY B 27 SITE 3 AC1 17 ALA B 28 ASP B 29 ASP B 30 GLY B 48 SITE 4 AC1 17 GLY B 49 ILE B 50 HOH B 301 HOH B 566 SITE 5 AC1 17 HOH B 608 CRYST1 51.900 59.100 62.300 90.00 90.00 90.00 P 21 21 21 8 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.019268 0.000000 0.000000 0.00000 SCALE2 0.000000 0.016920 0.000000 0.00000 SCALE3 0.000000 0.000000 0.016051 0.00000 ATOM 1 N PRO A 1 12.435 14.677 30.369 1.00 35.93 N ATOM 2 CA PRO A 1 11.739 15.379 29.269 1.00 34.94 C ATOM 3 C PRO A 1 10.309 14.853 29.143 1.00 32.24 C ATOM 4 O PRO A 1 10.035 13.743 29.578 1.00 32.11 O ATOM 5 CB PRO A 1 12.566 15.121 27.988 1.00 34.34 C ATOM 6 CG PRO A 1 13.973 14.970 28.518 1.00 35.36 C ATOM 7 CD PRO A 1 13.768 14.261 29.859 1.00 35.14 C ATOM 8 N GLN A 2 9.436 15.666 28.552 1.00 29.85 N ATOM 9 CA GLN A 2 8.117 15.184 28.193 1.00 29.27 C ATOM 10 C GLN A 2 7.939 15.392 26.711 1.00 28.61 C ATOM 11 O GLN A 2 8.147 16.506 26.246 1.00 31.02 O ATOM 12 CB GLN A 2 7.108 15.981 28.932 1.00 28.24 C ATOM 13 CG GLN A 2 5.789 15.599 28.365 1.00 32.41 C ATOM 14 CD GLN A 2 4.735 16.247 29.153 1.00 37.59 C ATOM 15 OE1 GLN A 2 4.403 15.796 30.243 1.00 39.05 O ATOM 16 NE2 GLN A 2 4.210 17.303 28.540 1.00 39.28 N ATOM 17 N ILE A 3 7.580 14.308 26.023 1.00 26.30 N ATOM 18 CA ILE A 3 7.429 14.274 24.570 1.00 22.89 C ATOM 19 C ILE A 3 5.986 14.065 24.231 1.00 20.86 C ATOM 20 O ILE A 3 5.357 13.119 24.695 1.00 18.64 O ATOM 21 CB ILE A 3 8.237 13.111 24.051 1.00 25.89 C ATOM 22 CG1 ILE A 3 9.686 13.314 24.438 1.00 26.82 C ATOM 23 CG2 ILE A 3 8.122 12.951 22.538 1.00 23.54 C ATOM 24 CD1 ILE A 3 10.462 12.001 24.416 1.00 28.78 C ATOM 25 N THR A 4 5.479 15.019 23.456 1.00 21.41 N ATOM 26 CA THR A 4 4.094 14.960 22.975 1.00 22.67 C ATOM 27 C THR A 4 4.045 14.108 21.710 1.00 22.05 C ATOM 28 O THR A 4 5.079 13.786 21.132 1.00 19.64 O ATOM 29 CB THR A 4 3.592 16.400 22.693 1.00 23.00 C ATOM 30 OG1 THR A 4 4.585 17.139 21.957 1.00 22.97 O ATOM 31 CG2 THR A 4 3.330 17.105 24.009 1.00 21.95 C ATOM 32 N LEU A 5 2.840 13.756 21.299 1.00 21.83 N ATOM 33 CA LEU A 5 2.793 12.797 20.199 1.00 19.00 C ATOM 34 C LEU A 5 2.206 13.382 18.934 1.00 16.66 C ATOM 35 O LEU A 5 1.732 12.663 18.070 1.00 16.54 O ATOM 36 CB LEU A 5 2.076 11.509 20.698 1.00 16.88 C ATOM 37 CG LEU A 5 2.758 10.782 21.871 1.00 18.64 C ATOM 38 CD1 LEU A 5 1.848 9.689 22.386 1.00 18.57 C ATOM 39 CD2 LEU A 5 4.134 10.239 21.481 1.00 16.22 C ATOM 40 N TRP A 6 2.249 14.716 18.826 1.00 15.50 N ATOM 41 CA TRP A 6 1.779 15.352 17.574 1.00 16.71 C ATOM 42 C TRP A 6 2.575 14.915 16.366 1.00 15.48 C ATOM 43 O TRP A 6 2.071 14.719 15.275 1.00 17.85 O ATOM 44 CB TRP A 6 1.939 16.866 17.636 1.00 14.43 C ATOM 45 CG TRP A 6 1.096 17.526 18.700 1.00 15.60 C ATOM 46 CD1 TRP A 6 1.622 18.208 19.805 1.00 16.21 C ATOM 47 CD2 TRP A 6 -0.310 17.671 18.779 1.00 17.03 C ATOM 48 NE1 TRP A 6 0.647 18.772 20.562 1.00 18.78 N ATOM 49 CE2 TRP A 6 -0.565 18.485 19.985 1.00 17.82 C ATOM 50 CE3 TRP A 6 -1.390 17.261 17.996 1.00 16.67 C ATOM 51 CZ2 TRP A 6 -1.872 18.819 20.309 1.00 17.68 C ATOM 52 CZ3 TRP A 6 -2.683 17.623 18.352 1.00 17.65 C ATOM 53 CH2 TRP A 6 -2.920 18.394 19.490 1.00 19.12 C ATOM 54 N GLN A 7 3.857 14.806 16.628 1.00 15.20 N ATOM 55 CA GLN A 7 4.839 14.257 15.706 1.00 21.47 C ATOM 56 C GLN A 7 5.326 12.887 16.181 1.00 21.18 C ATOM 57 O GLN A 7 5.035 12.465 17.294 1.00 20.97 O ATOM 58 CB GLN A 7 6.020 15.226 15.653 1.00 25.32 C ATOM 59 CG GLN A 7 5.787 16.388 14.679 1.00 32.91 C ATOM 60 CD GLN A 7 5.278 17.667 15.326 1.00 40.50 C ATOM 61 OE1 GLN A 7 5.981 18.370 16.049 1.00 45.67 O ATOM 62 NE2 GLN A 7 4.048 18.018 14.958 1.00 42.70 N ATOM 63 N ARG A 8 6.077 12.206 15.320 1.00 18.60 N ATOM 64 CA ARG A 8 6.717 10.944 15.732 1.00 16.74 C ATOM 65 C ARG A 8 7.777 11.245 16.731 1.00 16.27 C ATOM 66 O ARG A 8 8.519 12.186 16.499 1.00 18.61 O ATOM 67 CB ARG A 8 7.424 10.277 14.564 1.00 16.02 C ATOM 68 CG ARG A 8 6.451 9.838 13.488 1.00 15.93 C ATOM 69 CD ARG A 8 7.109 9.186 12.284 1.00 16.71 C ATOM 70 NE ARG A 8 6.081 8.749 11.325 1.00 18.58 N ATOM 71 CZ ARG A 8 6.273 8.879 10.024 1.00 17.81 C ATOM 72 NH1 ARG A 8 7.462 9.295 9.592 1.00 20.15 N ATOM 73 NH2 ARG A 8 5.255 8.609 9.212 1.00 19.41 N ATOM 74 N PRO A 9 7.837 10.469 17.814 1.00 15.32 N ATOM 75 CA PRO A 9 8.812 10.734 18.875 1.00 16.93 C ATOM 76 C PRO A 9 10.188 10.218 18.558 1.00 17.56 C ATOM 77 O PRO A 9 10.628 9.217 19.097 1.00 17.49 O ATOM 78 CB PRO A 9 8.150 10.049 20.054 1.00 16.27 C ATOM 79 CG PRO A 9 7.460 8.852 19.455 1.00 16.97 C ATOM 80 CD PRO A 9 6.931 9.382 18.164 1.00 15.53 C ATOM 81 N LEU A 10 10.837 10.934 17.651 1.00 19.35 N ATOM 82 CA LEU A 10 12.221 10.632 17.279 1.00 23.26 C ATOM 83 C LEU A 10 13.210 11.428 18.112 1.00 25.05 C ATOM 84 O LEU A 10 13.036 12.623 18.273 1.00 28.83 O ATOM 85 CB LEU A 10 12.420 10.932 15.786 1.00 21.72 C ATOM 86 CG LEU A 10 11.627 10.060 14.820 1.00 22.64 C ATOM 87 CD1 LEU A 10 11.353 10.875 13.584 1.00 25.38 C ATOM 88 CD2 LEU A 10 12.362 8.783 14.434 1.00 22.66 C ATOM 89 N VAL A 11 14.228 10.760 18.654 1.00 26.09 N ATOM 90 CA VAL A 11 15.266 11.358 19.513 1.00 24.07 C ATOM 91 C VAL A 11 16.667 11.000 19.000 1.00 26.54 C ATOM 92 O VAL A 11 16.783 10.237 18.047 1.00 27.86 O ATOM 93 CB VAL A 11 15.120 10.819 20.947 1.00 22.87 C ATOM 94 CG1 VAL A 11 13.833 11.323 21.594 1.00 24.20 C ATOM 95 CG2 VAL A 11 15.274 9.297 20.990 1.00 20.18 C ATOM 96 N THR A 12 17.723 11.546 19.624 1.00 27.20 N ATOM 97 CA THR A 12 19.070 11.168 19.179 1.00 27.26 C ATOM 98 C THR A 12 19.577 10.116 20.098 1.00 24.19 C ATOM 99 O THR A 12 19.387 10.176 21.304 1.00 26.47 O ATOM 100 CB THR A 12 20.044 12.391 19.148 1.00 26.99 C ATOM 101 OG1 THR A 12 19.485 13.447 18.365 1.00 26.97 O ATOM 102 CG2 THR A 12 21.400 12.044 18.568 1.00 25.07 C ATOM 103 N ILE A 13 20.192 9.148 19.488 1.00 22.53 N ATOM 104 CA ILE A 13 20.846 8.115 20.278 1.00 23.55 C ATOM 105 C ILE A 13 22.319 8.130 19.946 1.00 27.21 C ATOM 106 O ILE A 13 22.721 8.645 18.908 1.00 27.42 O ATOM 107 CB ILE A 13 20.195 6.740 19.974 1.00 21.50 C ATOM 108 CG1 ILE A 13 20.425 6.263 18.549 1.00 18.18 C ATOM 109 CG2 ILE A 13 18.693 6.810 20.288 1.00 19.69 C ATOM 110 CD1 ILE A 13 20.010 4.805 18.295 1.00 17.86 C ATOM 111 N LYS A 14 23.113 7.564 20.825 1.00 30.00 N ATOM 112 CA LYS A 14 24.494 7.311 20.450 1.00 34.96 C ATOM 113 C LYS A 14 24.841 5.847 20.615 1.00 36.67 C ATOM 114 O LYS A 14 24.622 5.253 21.668 1.00 38.38 O ATOM 115 CB LYS A 14 25.378 8.164 21.307 1.00 38.55 C ATOM 116 CG LYS A 14 25.547 9.519 20.679 1.00 45.02 C ATOM 117 CD LYS A 14 25.879 10.604 21.699 1.00 50.57 C ATOM 118 CE LYS A 14 27.007 10.241 22.673 1.00 55.05 C ATOM 119 NZ LYS A 14 28.212 9.742 21.976 1.00 57.15 N ATOM 120 N ILE A 15 25.381 5.275 19.555 1.00 38.57 N ATOM 121 CA ILE A 15 25.840 3.899 19.597 1.00 41.66 C ATOM 122 C ILE A 15 27.147 3.862 18.866 1.00 47.91 C ATOM 123 O ILE A 15 27.278 4.373 17.758 1.00 50.07 O ATOM 124 CB ILE A 15 24.803 2.950 18.987 1.00 41.53 C ATOM 125 CG1 ILE A 15 25.347 1.542 18.774 1.00 43.20 C ATOM 126 CG2 ILE A 15 24.213 3.497 17.689 1.00 41.13 C ATOM 127 CD1 ILE A 15 24.260 0.574 18.286 1.00 44.25 C ATOM 128 N GLY A 16 28.151 3.319 19.554 1.00 52.15 N ATOM 129 CA GLY A 16 29.535 3.407 19.077 1.00 52.89 C ATOM 130 C GLY A 16 30.012 4.819 18.754 1.00 53.91 C ATOM 131 O GLY A 16 30.669 5.021 17.745 1.00 57.02 O ATOM 132 N GLY A 17 29.645 5.800 19.590 1.00 54.22 N ATOM 133 CA GLY A 17 30.078 7.191 19.344 1.00 55.19 C ATOM 134 C GLY A 17 29.632 7.871 18.051 1.00 55.62 C ATOM 135 O GLY A 17 30.226 8.829 17.565 1.00 54.78 O ATOM 136 N GLN A 18 28.551 7.319 17.516 1.00 56.53 N ATOM 137 CA GLN A 18 27.848 7.977 16.419 1.00 56.01 C ATOM 138 C GLN A 18 26.401 8.198 16.843 1.00 51.71 C ATOM 139 O GLN A 18 25.830 7.431 17.614 1.00 50.68 O ATOM 140 CB GLN A 18 28.033 7.175 15.094 1.00 58.55 C ATOM 141 CG GLN A 18 27.172 5.928 14.842 1.00 61.06 C ATOM 142 CD GLN A 18 27.825 4.948 13.872 1.00 62.39 C ATOM 143 OE1 GLN A 18 27.895 5.122 12.659 1.00 62.15 O ATOM 144 NE2 GLN A 18 28.296 3.868 14.481 1.00 63.52 N ATOM 145 N LEU A 19 25.875 9.310 16.376 1.00 47.00 N ATOM 146 CA LEU A 19 24.519 9.716 16.711 1.00 44.87 C ATOM 147 C LEU A 19 23.564 9.267 15.624 1.00 42.34 C ATOM 148 O LEU A 19 23.906 9.280 14.452 1.00 41.18 O ATOM 149 CB LEU A 19 24.457 11.240 16.784 1.00 46.37 C ATOM 150 CG LEU A 19 25.119 12.044 17.885 1.00 46.36 C ATOM 151 CD1 LEU A 19 26.630 11.964 17.832 1.00 48.16 C ATOM 152 CD2 LEU A 19 24.682 13.477 17.719 1.00 46.92 C ATOM 153 N LYS A 20 22.366 8.886 16.025 1.00 38.95 N ATOM 154 CA LYS A 20 21.348 8.493 15.052 1.00 33.51 C ATOM 155 C LYS A 20 20.044 9.035 15.538 1.00 29.42 C ATOM 156 O LYS A 20 19.916 9.385 16.705 1.00 27.39 O ATOM 157 CB LYS A 20 21.291 6.970 14.983 1.00 34.99 C ATOM 158 CG LYS A 20 22.299 6.343 14.043 1.00 37.20 C ATOM 159 CD LYS A 20 22.415 4.853 14.257 1.00 43.09 C ATOM 160 CE LYS A 20 23.053 4.131 13.072 1.00 46.13 C ATOM 161 NZ LYS A 20 24.300 4.805 12.669 1.00 48.38 N ATOM 162 N GLU A 21 19.096 9.101 14.627 1.00 27.54 N ATOM 163 CA GLU A 21 17.750 9.325 15.130 1.00 30.40 C ATOM 164 C GLU A 21 17.033 8.006 15.220 1.00 26.67 C ATOM 165 O GLU A 21 17.323 7.093 14.453 1.00 21.41 O ATOM 166 CB GLU A 21 16.941 10.313 14.290 1.00 37.52 C ATOM 167 CG GLU A 21 16.660 9.866 12.851 1.00 50.72 C ATOM 168 CD GLU A 21 15.433 10.547 12.220 1.00 56.25 C ATOM 169 OE1 GLU A 21 15.304 11.774 12.328 1.00 59.69 O ATOM 170 OE2 GLU A 21 14.610 9.840 11.612 1.00 59.74 O ATOM 171 N ALA A 22 16.110 7.946 16.178 1.00 23.74 N ATOM 172 CA ALA A 22 15.381 6.724 16.515 1.00 19.58 C ATOM 173 C ALA A 22 14.032 7.054 17.096 1.00 17.77 C ATOM 174 O ALA A 22 13.826 8.082 17.704 1.00 21.36 O ATOM 175 CB ALA A 22 16.189 5.916 17.505 1.00 17.37 C ATOM 176 N LEU A 23 13.105 6.191 16.863 1.00 14.53 N ATOM 177 CA LEU A 23 11.766 6.421 17.316 1.00 11.55 C ATOM 178 C LEU A 23 11.602 5.756 18.654 1.00 15.40 C ATOM 179 O LEU A 23 12.032 4.625 18.871 1.00 14.95 O ATOM 180 CB LEU A 23 10.934 5.709 16.319 1.00 12.92 C ATOM 181 CG LEU A 23 9.466 5.827 16.428 1.00 13.83 C ATOM 182 CD1 LEU A 23 9.008 7.174 15.923 1.00 15.01 C ATOM 183 CD2 LEU A 23 8.910 4.707 15.604 1.00 19.24 C ATOM 184 N LEU A 24 10.955 6.449 19.563 1.00 15.47 N ATOM 185 CA LEU A 24 10.673 5.783 20.821 1.00 15.63 C ATOM 186 C LEU A 24 9.347 5.097 20.700 1.00 16.26 C ATOM 187 O LEU A 24 8.336 5.739 20.434 1.00 18.65 O ATOM 188 CB LEU A 24 10.676 6.844 21.897 1.00 14.60 C ATOM 189 CG LEU A 24 11.918 7.696 21.999 1.00 12.78 C ATOM 190 CD1 LEU A 24 11.605 8.785 22.974 1.00 13.25 C ATOM 191 CD2 LEU A 24 13.130 6.885 22.440 1.00 13.46 C ATOM 192 N ASP A 25 9.382 3.771 20.846 1.00 14.98 N ATOM 193 CA ASP A 25 8.236 2.966 20.464 1.00 13.34 C ATOM 194 C ASP A 25 7.771 2.067 21.582 1.00 12.08 C ATOM 195 O ASP A 25 8.334 1.014 21.783 1.00 14.88 O ATOM 196 CB ASP A 25 8.718 2.118 19.266 1.00 13.92 C ATOM 197 CG ASP A 25 7.626 1.272 18.620 1.00 14.60 C ATOM 198 OD1 ASP A 25 6.502 1.178 19.126 1.00 16.64 O ATOM 199 OD2 ASP A 25 7.909 0.688 17.582 1.00 16.76 O ATOM 200 N THR A 26 6.685 2.413 22.250 1.00 12.07 N ATOM 201 CA THR A 26 6.166 1.534 23.302 1.00 12.16 C ATOM 202 C THR A 26 5.475 0.274 22.797 1.00 12.40 C ATOM 203 O THR A 26 5.032 -0.597 23.535 1.00 12.67 O ATOM 204 CB THR A 26 5.210 2.361 24.170 1.00 14.47 C ATOM 205 OG1 THR A 26 4.110 2.856 23.391 1.00 13.91 O ATOM 206 CG2 THR A 26 5.960 3.519 24.770 1.00 10.85 C ATOM 207 N GLY A 27 5.371 0.230 21.478 1.00 13.03 N ATOM 208 CA GLY A 27 4.706 -0.902 20.854 1.00 14.64 C ATOM 209 C GLY A 27 5.686 -1.988 20.477 1.00 15.09 C ATOM 210 O GLY A 27 5.289 -3.078 20.117 1.00 18.02 O ATOM 211 N ALA A 28 6.963 -1.669 20.537 1.00 13.87 N ATOM 212 CA ALA A 28 7.965 -2.642 20.128 1.00 13.22 C ATOM 213 C ALA A 28 8.513 -3.263 21.378 1.00 13.35 C ATOM 214 O ALA A 28 8.892 -2.596 22.339 1.00 14.14 O ATOM 215 CB ALA A 28 9.099 -1.959 19.350 1.00 10.95 C ATOM 216 N ASP A 29 8.553 -4.583 21.348 1.00 15.01 N ATOM 217 CA ASP A 29 9.180 -5.276 22.474 1.00 16.32 C ATOM 218 C ASP A 29 10.682 -5.257 22.425 1.00 15.10 C ATOM 219 O ASP A 29 11.331 -5.405 23.455 1.00 15.64 O ATOM 220 CB ASP A 29 8.757 -6.745 22.550 1.00 22.04 C ATOM 221 CG ASP A 29 7.263 -7.010 22.667 1.00 28.06 C ATOM 222 OD1 ASP A 29 6.511 -6.187 23.206 1.00 29.86 O ATOM 223 OD2 ASP A 29 6.850 -8.086 22.223 1.00 31.91 O ATOM 224 N ASP A 30 11.208 -5.116 21.214 1.00 15.30 N ATOM 225 CA ASP A 30 12.641 -5.218 20.932 1.00 18.64 C ATOM 226 C ASP A 30 13.141 -3.888 20.366 1.00 19.20 C ATOM 227 O ASP A 30 12.333 -3.068 19.958 1.00 20.12 O ATOM 228 CB ASP A 30 12.867 -6.289 19.862 1.00 21.07 C ATOM 229 CG ASP A 30 12.455 -7.668 20.332 1.00 26.93 C ATOM 230 OD1 ASP A 30 13.080 -8.161 21.277 1.00 30.22 O ATOM 231 OD2 ASP A 30 11.520 -8.247 19.761 1.00 26.96 O ATOM 232 N THR A 31 14.454 -3.707 20.328 1.00 18.04 N ATOM 233 CA THR A 31 15.055 -2.561 19.659 1.00 17.40 C ATOM 234 C THR A 31 15.613 -3.009 18.322 1.00 16.99 C ATOM 235 O THR A 31 16.384 -3.952 18.294 1.00 18.85 O ATOM 236 CB THR A 31 16.131 -2.045 20.630 1.00 15.06 C ATOM 237 OG1 THR A 31 15.436 -1.504 21.759 1.00 15.42 O ATOM 238 CG2 THR A 31 17.098 -1.021 20.035 1.00 13.79 C ATOM 239 N VAL A 32 15.197 -2.365 17.224 1.00 16.97 N ATOM 240 CA VAL A 32 15.676 -2.749 15.899 1.00 16.73 C ATOM 241 C VAL A 32 16.377 -1.581 15.268 1.00 15.34 C ATOM 242 O VAL A 32 15.792 -0.521 15.155 1.00 16.13 O ATOM 243 CB VAL A 32 14.503 -3.121 15.002 1.00 17.29 C ATOM 244 CG1 VAL A 32 15.003 -3.795 13.743 1.00 19.20 C ATOM 245 CG2 VAL A 32 13.552 -4.043 15.727 1.00 19.07 C ATOM 246 N LEU A 33 17.623 -1.762 14.886 1.00 15.48 N ATOM 247 CA LEU A 33 18.416 -0.691 14.289 1.00 16.07 C ATOM 248 C LEU A 33 18.832 -1.052 12.894 1.00 18.42 C ATOM 249 O LEU A 33 18.952 -2.219 12.544 1.00 16.35 O ATOM 250 CB LEU A 33 19.682 -0.427 15.049 1.00 17.71 C ATOM 251 CG LEU A 33 19.655 -0.042 16.509 1.00 17.78 C ATOM 252 CD1 LEU A 33 21.070 0.321 16.855 1.00 19.24 C ATOM 253 CD2 LEU A 33 18.732 1.119 16.817 1.00 18.71 C ATOM 254 N GLU A 34 18.990 0.009 12.113 1.00 18.18 N ATOM 255 CA GLU A 34 19.332 -0.067 10.693 1.00 20.28 C ATOM 256 C GLU A 34 20.619 -0.848 10.512 1.00 21.27 C ATOM 257 O GLU A 34 21.466 -0.904 11.403 1.00 22.31 O ATOM 258 CB GLU A 34 19.473 1.364 10.154 1.00 22.97 C ATOM 259 CG GLU A 34 20.678 2.084 10.789 1.00 29.95 C ATOM 260 CD GLU A 34 20.895 3.506 10.301 1.00 33.51 C ATOM 261 OE1 GLU A 34 20.095 4.376 10.624 1.00 37.08 O ATOM 262 OE2 GLU A 34 21.890 3.755 9.621 1.00 36.06 O ATOM 263 N GLU A 35 20.733 -1.467 9.346 1.00 20.80 N ATOM 264 CA GLU A 35 21.935 -2.244 9.080 1.00 22.83 C ATOM 265 C GLU A 35 23.243 -1.495 9.370 1.00 25.01 C ATOM 266 O GLU A 35 23.481 -0.399 8.879 1.00 26.74 O ATOM 267 CB GLU A 35 21.819 -2.662 7.634 1.00 24.51 C ATOM 268 CG GLU A 35 22.928 -3.557 7.119 1.00 25.40 C ATOM 269 CD GLU A 35 22.994 -4.831 7.937 1.00 27.01 C ATOM 270 OE1 GLU A 35 21.985 -5.538 8.015 1.00 25.66 O ATOM 271 OE2 GLU A 35 24.066 -5.107 8.494 1.00 27.84 O ATOM 272 N MET A 36 24.086 -2.111 10.191 1.00 25.31 N ATOM 273 CA MET A 36 25.424 -1.575 10.475 1.00 27.20 C ATOM 274 C MET A 36 26.292 -2.709 10.855 1.00 26.55 C ATOM 275 O MET A 36 25.790 -3.776 11.194 1.00 26.45 O ATOM 276 CB MET A 36 25.399 -0.532 11.588 1.00 28.82 C ATOM 277 CG MET A 36 24.716 -0.925 12.890 1.00 31.84 C ATOM 278 SD MET A 36 24.185 0.510 13.841 1.00 36.91 S ATOM 279 CE MET A 36 25.824 1.222 14.065 1.00 33.84 C ATOM 280 N SER A 37 27.583 -2.510 10.737 1.00 31.06 N ATOM 281 CA SER A 37 28.436 -3.641 11.113 1.00 36.49 C ATOM 282 C SER A 37 29.130 -3.401 12.428 1.00 36.73 C ATOM 283 O SER A 37 30.124 -2.697 12.522 1.00 36.77 O ATOM 284 CB SER A 37 29.405 -4.025 9.980 1.00 37.54 C ATOM 285 OG SER A 37 29.752 -2.880 9.188 1.00 41.20 O ATOM 286 N LEU A 38 28.518 -3.997 13.435 1.00 39.83 N ATOM 287 CA LEU A 38 29.100 -4.003 14.763 1.00 41.23 C ATOM 288 C LEU A 38 30.055 -5.169 14.867 1.00 41.90 C ATOM 289 O LEU A 38 29.828 -6.218 14.255 1.00 41.64 O ATOM 290 CB LEU A 38 27.975 -4.197 15.753 1.00 42.96 C ATOM 291 CG LEU A 38 26.965 -3.077 15.847 1.00 44.64 C ATOM 292 CD1 LEU A 38 25.781 -3.523 16.686 1.00 44.62 C ATOM 293 CD2 LEU A 38 27.611 -1.817 16.431 1.00 46.21 C ATOM 294 N PRO A 39 31.104 -4.939 15.665 1.00 41.14 N ATOM 295 CA PRO A 39 31.885 -6.070 16.115 1.00 40.68 C ATOM 296 C PRO A 39 31.126 -6.703 17.231 1.00 40.56 C ATOM 297 O PRO A 39 30.241 -6.137 17.877 1.00 41.49 O ATOM 298 CB PRO A 39 33.155 -5.407 16.596 1.00 40.31 C ATOM 299 CG PRO A 39 32.704 -4.075 17.156 1.00 40.10 C ATOM 300 CD PRO A 39 31.562 -3.675 16.251 1.00 40.80 C ATOM 301 N GLY A 40 31.500 -7.929 17.409 1.00 40.91 N ATOM 302 CA GLY A 40 30.671 -8.647 18.334 1.00 44.90 C ATOM 303 C GLY A 40 29.978 -9.749 17.614 1.00 48.51 C ATOM 304 O GLY A 40 30.151 -10.006 16.427 1.00 47.13 O ATOM 305 N ARG A 41 29.260 -10.445 18.463 1.00 51.21 N ATOM 306 CA ARG A 41 28.818 -11.792 18.161 1.00 52.61 C ATOM 307 C ARG A 41 27.343 -11.672 17.935 1.00 48.42 C ATOM 308 O ARG A 41 26.723 -10.816 18.560 1.00 49.13 O ATOM 309 CB ARG A 41 29.079 -12.658 19.401 1.00 60.41 C ATOM 310 CG ARG A 41 30.482 -12.565 20.032 1.00 69.64 C ATOM 311 CD ARG A 41 30.773 -11.423 21.036 1.00 75.84 C ATOM 312 NE ARG A 41 32.223 -11.336 21.271 1.00 81.73 N ATOM 313 CZ ARG A 41 32.824 -10.343 21.949 1.00 84.38 C ATOM 314 NH1 ARG A 41 32.124 -9.409 22.622 1.00 85.89 N ATOM 315 NH2 ARG A 41 34.165 -10.288 21.917 1.00 85.80 N ATOM 316 N TRP A 42 26.799 -12.500 17.055 1.00 41.10 N ATOM 317 CA TRP A 42 25.367 -12.370 16.841 1.00 36.47 C ATOM 318 C TRP A 42 24.684 -13.673 16.643 1.00 33.05 C ATOM 319 O TRP A 42 25.333 -14.650 16.334 1.00 32.83 O ATOM 320 CB TRP A 42 25.080 -11.379 15.708 1.00 34.73 C ATOM 321 CG TRP A 42 25.740 -11.767 14.404 1.00 34.55 C ATOM 322 CD1 TRP A 42 26.982 -11.305 13.930 1.00 35.22 C ATOM 323 CD2 TRP A 42 25.220 -12.588 13.396 1.00 34.36 C ATOM 324 NE1 TRP A 42 27.265 -11.780 12.688 1.00 36.59 N ATOM 325 CE2 TRP A 42 26.209 -12.570 12.307 1.00 34.27 C ATOM 326 CE3 TRP A 42 24.033 -13.291 13.248 1.00 34.50 C ATOM 327 CZ2 TRP A 42 25.914 -13.258 11.146 1.00 33.88 C ATOM 328 CZ3 TRP A 42 23.771 -13.967 12.067 1.00 34.88 C ATOM 329 CH2 TRP A 42 24.703 -13.944 11.033 1.00 35.01 C ATOM 330 N LYS A 43 23.378 -13.658 16.817 1.00 31.42 N ATOM 331 CA LYS A 43 22.582 -14.825 16.455 1.00 34.11 C ATOM 332 C LYS A 43 21.564 -14.414 15.434 1.00 32.28 C ATOM 333 O LYS A 43 21.180 -13.261 15.420 1.00 33.60 O ATOM 334 CB LYS A 43 21.790 -15.272 17.649 1.00 37.75 C ATOM 335 CG LYS A 43 22.639 -15.673 18.812 1.00 43.78 C ATOM 336 CD LYS A 43 21.913 -15.237 20.072 1.00 49.49 C ATOM 337 CE LYS A 43 22.699 -15.428 21.365 1.00 52.76 C ATOM 338 NZ LYS A 43 22.058 -14.617 22.416 1.00 57.13 N ATOM 339 N PRO A 44 21.143 -15.345 14.601 1.00 31.07 N ATOM 340 CA PRO A 44 20.060 -15.060 13.660 1.00 29.40 C ATOM 341 C PRO A 44 18.753 -14.983 14.390 1.00 28.73 C ATOM 342 O PRO A 44 18.535 -15.766 15.306 1.00 31.47 O ATOM 343 CB PRO A 44 20.037 -16.322 12.815 1.00 30.44 C ATOM 344 CG PRO A 44 21.348 -17.054 13.058 1.00 31.27 C ATOM 345 CD PRO A 44 21.680 -16.693 14.471 1.00 30.32 C ATOM 346 N LYS A 45 17.886 -14.098 13.943 1.00 25.94 N ATOM 347 CA LYS A 45 16.567 -14.061 14.545 1.00 23.96 C ATOM 348 C LYS A 45 15.584 -13.577 13.486 1.00 23.67 C ATOM 349 O LYS A 45 15.987 -12.931 12.516 1.00 20.63 O ATOM 350 CB LYS A 45 16.645 -13.105 15.737 1.00 23.79 C ATOM 351 CG LYS A 45 15.475 -13.291 16.674 1.00 27.47 C ATOM 352 CD LYS A 45 15.371 -12.247 17.766 1.00 30.96 C ATOM 353 CE LYS A 45 14.211 -12.513 18.728 1.00 33.22 C ATOM 354 NZ LYS A 45 14.025 -11.336 19.595 1.00 34.71 N ATOM 355 N MET A 46 14.287 -13.896 13.676 1.00 22.71 N ATOM 356 CA MET A 46 13.223 -13.324 12.837 1.00 24.29 C ATOM 357 C MET A 46 12.164 -12.619 13.685 1.00 22.14 C ATOM 358 O MET A 46 11.728 -13.182 14.681 1.00 23.00 O ATOM 359 CB MET A 46 12.617 -14.410 11.925 1.00 23.64 C ATOM 360 CG MET A 46 13.564 -14.572 10.739 1.00 24.61 C ATOM 361 SD MET A 46 13.085 -15.736 9.500 1.00 30.70 S ATOM 362 CE MET A 46 11.636 -14.831 8.925 1.00 28.13 C ATOM 363 N ILE A 47 11.804 -11.367 13.288 1.00 21.17 N ATOM 364 CA ILE A 47 10.825 -10.521 14.025 1.00 18.69 C ATOM 365 C ILE A 47 9.708 -10.117 13.125 1.00 16.55 C ATOM 366 O ILE A 47 9.903 -9.974 11.929 1.00 17.18 O ATOM 367 CB ILE A 47 11.429 -9.206 14.542 1.00 19.28 C ATOM 368 CG1 ILE A 47 12.377 -8.560 13.571 1.00 20.06 C ATOM 369 CG2 ILE A 47 12.105 -9.445 15.848 1.00 22.09 C ATOM 370 CD1 ILE A 47 12.646 -7.145 14.027 1.00 23.66 C ATOM 371 N GLY A 48 8.551 -9.962 13.718 1.00 16.16 N ATOM 372 CA GLY A 48 7.355 -9.810 12.927 1.00 15.85 C ATOM 373 C GLY A 48 6.656 -8.564 13.343 1.00 20.38 C ATOM 374 O GLY A 48 6.460 -8.283 14.512 1.00 25.49 O ATOM 375 N GLY A 49 6.304 -7.823 12.349 1.00 18.72 N ATOM 376 CA GLY A 49 5.489 -6.653 12.599 1.00 24.04 C ATOM 377 C GLY A 49 4.363 -6.674 11.633 1.00 22.32 C ATOM 378 O GLY A 49 3.927 -7.734 11.221 1.00 23.94 O ATOM 379 N ILE A 50 3.902 -5.490 11.268 1.00 22.65 N ATOM 380 CA ILE A 50 2.597 -5.365 10.634 1.00 24.70 C ATOM 381 C ILE A 50 2.474 -6.165 9.361 1.00 27.15 C ATOM 382 O ILE A 50 1.472 -6.819 9.116 1.00 29.63 O ATOM 383 CB ILE A 50 2.234 -3.857 10.451 1.00 25.65 C ATOM 384 CG1 ILE A 50 0.775 -3.519 10.485 1.00 26.43 C ATOM 385 CG2 ILE A 50 2.750 -3.204 9.198 1.00 26.20 C ATOM 386 CD1 ILE A 50 0.286 -3.363 11.923 1.00 27.83 C ATOM 387 N GLY A 51 3.530 -6.117 8.568 1.00 26.74 N ATOM 388 CA GLY A 51 3.390 -6.738 7.262 1.00 25.88 C ATOM 389 C GLY A 51 4.029 -8.103 7.211 1.00 26.28 C ATOM 390 O GLY A 51 4.130 -8.659 6.135 1.00 30.18 O ATOM 391 N GLY A 52 4.475 -8.637 8.348 1.00 24.44 N ATOM 392 CA GLY A 52 5.214 -9.900 8.294 1.00 19.76 C ATOM 393 C GLY A 52 6.568 -9.805 8.973 1.00 21.17 C ATOM 394 O GLY A 52 6.801 -8.994 9.863 1.00 18.88 O ATOM 395 N PHE A 53 7.445 -10.705 8.551 1.00 20.39 N ATOM 396 CA PHE A 53 8.674 -10.990 9.297 1.00 18.07 C ATOM 397 C PHE A 53 9.856 -10.557 8.477 1.00 20.41 C ATOM 398 O PHE A 53 9.767 -10.586 7.258 1.00 22.78 O ATOM 399 CB PHE A 53 8.770 -12.511 9.578 1.00 16.00 C ATOM 400 CG PHE A 53 7.906 -12.961 10.731 1.00 11.97 C ATOM 401 CD1 PHE A 53 6.547 -13.157 10.561 1.00 11.39 C ATOM 402 CD2 PHE A 53 8.492 -13.110 11.982 1.00 13.27 C ATOM 403 CE1 PHE A 53 5.782 -13.472 11.666 1.00 12.88 C ATOM 404 CE2 PHE A 53 7.731 -13.435 13.100 1.00 13.12 C ATOM 405 CZ PHE A 53 6.366 -13.609 12.922 1.00 13.99 C ATOM 406 N ILE A 54 10.939 -10.152 9.150 1.00 20.24 N ATOM 407 CA ILE A 54 12.225 -9.864 8.503 1.00 19.06 C ATOM 408 C ILE A 54 13.328 -10.554 9.274 1.00 17.85 C ATOM 409 O ILE A 54 13.168 -10.827 10.458 1.00 15.27 O ATOM 410 CB ILE A 54 12.558 -8.363 8.560 1.00 20.24 C ATOM 411 CG1 ILE A 54 12.479 -7.760 9.957 1.00 19.12 C ATOM 412 CG2 ILE A 54 11.715 -7.556 7.590 1.00 20.91 C ATOM 413 CD1 ILE A 54 13.286 -6.462 10.019 1.00 20.85 C ATOM 414 N LYS A 55 14.437 -10.799 8.594 1.00 19.77 N ATOM 415 CA LYS A 55 15.593 -11.374 9.274 1.00 21.99 C ATOM 416 C LYS A 55 16.491 -10.322 9.850 1.00 21.36 C ATOM 417 O LYS A 55 16.743 -9.315 9.200 1.00 19.94 O ATOM 418 CB LYS A 55 16.405 -12.197 8.285 1.00 28.10 C ATOM 419 CG LYS A 55 15.547 -13.300 7.697 1.00 33.69 C ATOM 420 CD LYS A 55 16.191 -14.174 6.625 1.00 38.63 C ATOM 421 CE LYS A 55 15.076 -15.060 6.034 1.00 42.58 C ATOM 422 NZ LYS A 55 15.473 -15.713 4.773 1.00 44.60 N ATOM 423 N VAL A 56 16.948 -10.574 11.073 1.00 20.12 N ATOM 424 CA VAL A 56 17.797 -9.643 11.811 1.00 16.77 C ATOM 425 C VAL A 56 18.914 -10.412 12.497 1.00 19.21 C ATOM 426 O VAL A 56 18.822 -11.610 12.741 1.00 22.76 O ATOM 427 CB VAL A 56 16.940 -8.836 12.845 1.00 17.75 C ATOM 428 CG1 VAL A 56 15.856 -7.997 12.152 1.00 16.96 C ATOM 429 CG2 VAL A 56 16.224 -9.697 13.890 1.00 15.44 C ATOM 430 N ARG A 57 19.990 -9.696 12.805 1.00 20.22 N ATOM 431 CA ARG A 57 21.073 -10.242 13.632 1.00 18.82 C ATOM 432 C ARG A 57 20.924 -9.673 15.009 1.00 17.94 C ATOM 433 O ARG A 57 20.647 -8.501 15.171 1.00 15.62 O ATOM 434 CB ARG A 57 22.434 -9.850 13.078 1.00 17.82 C ATOM 435 CG ARG A 57 22.513 -10.200 11.609 1.00 19.29 C ATOM 436 CD ARG A 57 23.889 -10.082 10.992 1.00 23.86 C ATOM 437 NE ARG A 57 24.595 -8.821 11.249 1.00 30.84 N ATOM 438 CZ ARG A 57 24.284 -7.654 10.653 1.00 31.88 C ATOM 439 NH1 ARG A 57 23.190 -7.566 9.889 1.00 32.82 N ATOM 440 NH2 ARG A 57 25.113 -6.620 10.888 1.00 32.88 N ATOM 441 N GLN A 58 21.053 -10.537 15.989 1.00 19.79 N ATOM 442 CA GLN A 58 20.856 -10.144 17.371 1.00 21.78 C ATOM 443 C GLN A 58 22.170 -10.019 18.069 1.00 21.38 C ATOM 444 O GLN A 58 22.879 -11.008 18.147 1.00 23.57 O ATOM 445 CB GLN A 58 20.081 -11.233 18.040 1.00 20.93 C ATOM 446 CG GLN A 58 19.826 -10.816 19.453 1.00 24.49 C ATOM 447 CD GLN A 58 19.418 -12.025 20.179 1.00 27.56 C ATOM 448 OE1 GLN A 58 19.998 -12.358 21.185 1.00 30.95 O ATOM 449 NE2 GLN A 58 18.434 -12.709 19.656 1.00 29.73 N ATOM 450 N TYR A 59 22.461 -8.830 18.568 1.00 21.90 N ATOM 451 CA TYR A 59 23.673 -8.607 19.347 1.00 24.26 C ATOM 452 C TYR A 59 23.282 -8.389 20.781 1.00 28.05 C ATOM 453 O TYR A 59 22.299 -7.710 21.046 1.00 30.87 O ATOM 454 CB TYR A 59 24.298 -7.329 18.863 1.00 25.24 C ATOM 455 CG TYR A 59 24.881 -7.439 17.464 1.00 26.06 C ATOM 456 CD1 TYR A 59 24.101 -7.241 16.324 1.00 26.87 C ATOM 457 CD2 TYR A 59 26.235 -7.705 17.329 1.00 25.42 C ATOM 458 CE1 TYR A 59 24.663 -7.298 15.051 1.00 27.97 C ATOM 459 CE2 TYR A 59 26.793 -7.763 16.066 1.00 28.57 C ATOM 460 CZ TYR A 59 26.027 -7.566 14.918 1.00 29.57 C ATOM 461 OH TYR A 59 26.633 -7.659 13.668 1.00 34.89 O ATOM 462 N ASP A 60 24.024 -8.969 21.709 1.00 29.69 N ATOM 463 CA ASP A 60 23.671 -8.740 23.114 1.00 31.99 C ATOM 464 C ASP A 60 24.565 -7.717 23.762 1.00 31.72 C ATOM 465 O ASP A 60 25.688 -7.521 23.339 1.00 32.88 O ATOM 466 CB ASP A 60 23.785 -10.014 23.936 1.00 35.80 C ATOM 467 CG ASP A 60 22.792 -11.068 23.477 1.00 40.89 C ATOM 468 OD1 ASP A 60 21.664 -10.715 23.127 1.00 43.63 O ATOM 469 OD2 ASP A 60 23.149 -12.252 23.475 1.00 43.99 O ATOM 470 N GLN A 61 24.039 -7.084 24.806 1.00 30.99 N ATOM 471 CA GLN A 61 24.764 -6.098 25.619 1.00 32.20 C ATOM 472 C GLN A 61 25.366 -4.884 24.951 1.00 30.14 C ATOM 473 O GLN A 61 26.498 -4.513 25.196 1.00 27.73 O ATOM 474 CB GLN A 61 25.801 -6.793 26.474 1.00 37.60 C ATOM 475 CG GLN A 61 25.085 -7.673 27.469 1.00 44.20 C ATOM 476 CD GLN A 61 25.975 -7.817 28.651 1.00 47.50 C ATOM 477 OE1 GLN A 61 25.887 -7.056 29.603 1.00 48.10 O ATOM 478 NE2 GLN A 61 26.871 -8.789 28.551 1.00 50.31 N ATOM 479 N ILE A 62 24.565 -4.243 24.109 1.00 30.63 N ATOM 480 CA ILE A 62 25.023 -3.030 23.437 1.00 27.04 C ATOM 481 C ILE A 62 24.599 -1.891 24.334 1.00 27.38 C ATOM 482 O ILE A 62 23.493 -1.886 24.855 1.00 25.78 O ATOM 483 CB ILE A 62 24.401 -2.989 22.003 1.00 25.64 C ATOM 484 CG1 ILE A 62 24.689 -4.274 21.239 1.00 26.09 C ATOM 485 CG2 ILE A 62 24.857 -1.836 21.117 1.00 23.41 C ATOM 486 CD1 ILE A 62 26.187 -4.569 21.025 1.00 26.38 C ATOM 487 N LEU A 63 25.534 -0.972 24.529 1.00 27.98 N ATOM 488 CA LEU A 63 25.241 0.280 25.227 1.00 28.40 C ATOM 489 C LEU A 63 24.811 1.278 24.192 1.00 27.42 C ATOM 490 O LEU A 63 25.496 1.491 23.197 1.00 27.40 O ATOM 491 CB LEU A 63 26.501 0.777 25.958 1.00 28.92 C ATOM 492 CG LEU A 63 26.588 2.059 26.853 1.00 30.34 C ATOM 493 CD1 LEU A 63 26.735 3.362 26.083 1.00 31.66 C ATOM 494 CD2 LEU A 63 25.416 2.199 27.800 1.00 27.16 C ATOM 495 N ILE A 64 23.673 1.871 24.451 1.00 26.33 N ATOM 496 CA ILE A 64 23.219 3.002 23.657 1.00 28.21 C ATOM 497 C ILE A 64 22.964 4.127 24.640 1.00 28.98 C ATOM 498 O ILE A 64 22.687 3.858 25.798 1.00 29.35 O ATOM 499 CB ILE A 64 21.922 2.592 22.918 1.00 28.30 C ATOM 500 CG1 ILE A 64 22.139 1.436 21.951 1.00 27.40 C ATOM 501 CG2 ILE A 64 21.294 3.740 22.118 1.00 29.11 C ATOM 502 CD1 ILE A 64 20.846 1.050 21.198 1.00 25.76 C ATOM 503 N GLU A 65 23.051 5.371 24.198 1.00 29.21 N ATOM 504 CA GLU A 65 22.445 6.376 25.059 1.00 31.18 C ATOM 505 C GLU A 65 21.375 7.201 24.386 1.00 29.28 C ATOM 506 O GLU A 65 21.538 7.619 23.252 1.00 29.34 O ATOM 507 CB GLU A 65 23.523 7.181 25.757 1.00 36.41 C ATOM 508 CG GLU A 65 24.245 8.217 24.943 1.00 43.17 C ATOM 509 CD GLU A 65 25.425 8.647 25.768 1.00 46.85 C ATOM 510 OE1 GLU A 65 26.445 7.956 25.698 1.00 49.90 O ATOM 511 OE2 GLU A 65 25.323 9.656 26.471 1.00 47.49 O ATOM 512 N ILE A 66 20.262 7.351 25.104 1.00 27.91 N ATOM 513 CA ILE A 66 19.017 7.975 24.626 1.00 28.52 C ATOM 514 C ILE A 66 18.775 9.248 25.410 1.00 29.74 C ATOM 515 O ILE A 66 18.503 9.206 26.611 1.00 26.99 O ATOM 516 CB ILE A 66 17.843 7.018 24.876 1.00 26.39 C ATOM 517 CG1 ILE A 66 18.075 5.640 24.319 1.00 26.34 C ATOM 518 CG2 ILE A 66 16.553 7.539 24.312 1.00 24.54 C ATOM 519 CD1 ILE A 66 17.179 4.603 25.012 1.00 27.58 C ATOM 520 N CYS A 67 18.965 10.386 24.714 1.00 32.35 N ATOM 521 CA CYS A 67 18.874 11.721 25.355 1.00 35.52 C ATOM 522 C CYS A 67 19.609 11.786 26.685 1.00 36.55 C ATOM 523 O CYS A 67 19.089 12.129 27.741 1.00 36.33 O ATOM 524 CB CYS A 67 17.416 12.152 25.494 1.00 36.62 C ATOM 525 SG CYS A 67 16.796 12.617 23.862 1.00 44.08 S ATOM 526 N GLY A 68 20.862 11.336 26.579 1.00 36.27 N ATOM 527 CA GLY A 68 21.820 11.391 27.685 1.00 36.35 C ATOM 528 C GLY A 68 21.750 10.273 28.708 1.00 36.32 C ATOM 529 O GLY A 68 22.527 10.263 29.656 1.00 38.84 O ATOM 530 N HIS A 69 20.797 9.354 28.525 1.00 32.29 N ATOM 531 CA HIS A 69 20.662 8.268 29.511 1.00 31.66 C ATOM 532 C HIS A 69 21.153 6.929 28.981 1.00 30.45 C ATOM 533 O HIS A 69 20.763 6.533 27.889 1.00 29.42 O ATOM 534 CB HIS A 69 19.208 8.036 29.800 1.00 33.64 C ATOM 535 CG HIS A 69 18.493 9.135 30.538 1.00 33.63 C ATOM 536 ND1 HIS A 69 18.220 10.355 30.062 1.00 32.62 N ATOM 537 CD2 HIS A 69 17.874 8.971 31.773 1.00 32.50 C ATOM 538 CE1 HIS A 69 17.409 10.961 30.987 1.00 30.16 C ATOM 539 NE2 HIS A 69 17.200 10.110 32.032 1.00 30.61 N ATOM 540 N LYS A 70 22.013 6.266 29.743 1.00 28.72 N ATOM 541 CA LYS A 70 22.595 5.023 29.246 1.00 26.88 C ATOM 542 C LYS A 70 21.657 3.873 29.432 1.00 24.93 C ATOM 543 O LYS A 70 20.928 3.824 30.406 1.00 23.98 O ATOM 544 CB LYS A 70 23.890 4.779 29.984 1.00 28.41 C ATOM 545 CG LYS A 70 24.853 5.827 29.513 1.00 31.51 C ATOM 546 CD LYS A 70 26.082 5.936 30.362 1.00 34.78 C ATOM 547 CE LYS A 70 27.072 6.913 29.747 1.00 37.98 C ATOM 548 NZ LYS A 70 27.693 6.342 28.532 1.00 41.09 N ATOM 549 N ALA A 71 21.715 2.965 28.482 1.00 21.27 N ATOM 550 CA ALA A 71 20.961 1.734 28.571 1.00 22.11 C ATOM 551 C ALA A 71 21.830 0.653 27.939 1.00 23.78 C ATOM 552 O ALA A 71 22.642 0.956 27.071 1.00 24.98 O ATOM 553 CB ALA A 71 19.637 1.936 27.844 1.00 21.76 C ATOM 554 N ILE A 72 21.719 -0.597 28.403 1.00 23.40 N ATOM 555 CA ILE A 72 22.547 -1.673 27.842 1.00 22.88 C ATOM 556 C ILE A 72 21.644 -2.837 27.625 1.00 22.39 C ATOM 557 O ILE A 72 20.893 -3.190 28.527 1.00 23.02 O ATOM 558 CB ILE A 72 23.657 -2.144 28.800 1.00 24.40 C ATOM 559 CG1 ILE A 72 24.721 -1.141 29.054 1.00 26.31 C ATOM 560 CG2 ILE A 72 24.433 -3.340 28.311 1.00 24.75 C ATOM 561 CD1 ILE A 72 24.354 -0.315 30.284 1.00 30.62 C ATOM 562 N GLY A 73 21.721 -3.424 26.439 1.00 20.72 N ATOM 563 CA GLY A 73 20.891 -4.604 26.203 1.00 20.28 C ATOM 564 C GLY A 73 20.944 -5.145 24.791 1.00 19.43 C ATOM 565 O GLY A 73 21.889 -4.928 24.058 1.00 17.82 O ATOM 566 N THR A 74 19.904 -5.879 24.456 1.00 23.00 N ATOM 567 CA THR A 74 19.866 -6.586 23.170 1.00 24.83 C ATOM 568 C THR A 74 19.389 -5.647 22.099 1.00 23.06 C ATOM 569 O THR A 74 18.359 -5.001 22.264 1.00 24.67 O ATOM 570 CB THR A 74 18.891 -7.802 23.248 1.00 27.51 C ATOM 571 OG1 THR A 74 19.385 -8.777 24.192 1.00 30.53 O ATOM 572 CG2 THR A 74 18.621 -8.476 21.906 1.00 27.83 C ATOM 573 N VAL A 75 20.154 -5.613 21.018 1.00 21.19 N ATOM 574 CA VAL A 75 19.806 -4.833 19.832 1.00 22.71 C ATOM 575 C VAL A 75 19.765 -5.790 18.627 1.00 20.35 C ATOM 576 O VAL A 75 20.629 -6.651 18.479 1.00 17.24 O ATOM 577 CB VAL A 75 20.907 -3.745 19.720 1.00 24.54 C ATOM 578 CG1 VAL A 75 20.955 -3.061 18.390 1.00 24.34 C ATOM 579 CG2 VAL A 75 20.715 -2.677 20.797 1.00 25.42 C ATOM 580 N LEU A 76 18.717 -5.619 17.819 1.00 16.28 N ATOM 581 CA LEU A 76 18.573 -6.358 16.585 1.00 18.43 C ATOM 582 C LEU A 76 18.933 -5.454 15.415 1.00 19.88 C ATOM 583 O LEU A 76 18.514 -4.313 15.372 1.00 23.15 O ATOM 584 CB LEU A 76 17.138 -6.868 16.450 1.00 16.36 C ATOM 585 CG LEU A 76 16.479 -7.613 17.606 1.00 16.57 C ATOM 586 CD1 LEU A 76 15.083 -8.023 17.254 1.00 16.27 C ATOM 587 CD2 LEU A 76 17.248 -8.842 18.011 1.00 16.83 C ATOM 588 N VAL A 77 19.743 -5.945 14.495 1.00 20.33 N ATOM 589 CA VAL A 77 20.176 -5.134 13.362 1.00 19.84 C ATOM 590 C VAL A 77 19.635 -5.772 12.099 1.00 20.78 C ATOM 591 O VAL A 77 19.889 -6.944 11.850 1.00 21.60 O ATOM 592 CB VAL A 77 21.722 -5.111 13.398 1.00 19.74 C ATOM 593 CG1 VAL A 77 22.380 -4.511 12.180 1.00 16.88 C ATOM 594 CG2 VAL A 77 22.150 -4.267 14.579 1.00 19.89 C ATOM 595 N GLY A 78 18.920 -5.002 11.303 1.00 19.45 N ATOM 596 CA GLY A 78 18.417 -5.510 10.032 1.00 19.96 C ATOM 597 C GLY A 78 17.950 -4.386 9.146 1.00 22.28 C ATOM 598 O GLY A 78 18.145 -3.222 9.454 1.00 22.18 O ATOM 599 N PRO A 79 17.326 -4.740 8.024 1.00 24.94 N ATOM 600 CA PRO A 79 16.858 -3.689 7.106 1.00 26.50 C ATOM 601 C PRO A 79 15.570 -3.001 7.514 1.00 25.96 C ATOM 602 O PRO A 79 14.580 -3.090 6.810 1.00 29.70 O ATOM 603 CB PRO A 79 16.767 -4.472 5.784 1.00 25.12 C ATOM 604 CG PRO A 79 16.439 -5.892 6.165 1.00 25.28 C ATOM 605 CD PRO A 79 17.156 -6.098 7.489 1.00 23.94 C ATOM 606 N THR A 80 15.593 -2.285 8.630 1.00 26.75 N ATOM 607 CA THR A 80 14.427 -1.461 9.007 1.00 24.27 C ATOM 608 C THR A 80 14.500 -0.073 8.343 1.00 25.03 C ATOM 609 O THR A 80 15.583 0.450 8.085 1.00 22.98 O ATOM 610 CB THR A 80 14.337 -1.395 10.580 1.00 23.77 C ATOM 611 OG1 THR A 80 13.207 -0.641 11.007 1.00 22.88 O ATOM 612 CG2 THR A 80 15.586 -0.875 11.256 1.00 23.32 C ATOM 613 N PRO A 81 13.315 0.496 8.062 1.00 23.99 N ATOM 614 CA PRO A 81 13.285 1.878 7.567 1.00 24.91 C ATOM 615 C PRO A 81 13.785 2.909 8.582 1.00 25.35 C ATOM 616 O PRO A 81 14.418 3.899 8.243 1.00 26.82 O ATOM 617 CB PRO A 81 11.811 2.100 7.277 1.00 24.66 C ATOM 618 CG PRO A 81 11.087 0.775 7.334 1.00 23.51 C ATOM 619 CD PRO A 81 11.977 -0.098 8.181 1.00 25.29 C ATOM 620 N VAL A 82 13.450 2.650 9.841 1.00 23.63 N ATOM 621 CA VAL A 82 13.717 3.601 10.916 1.00 21.55 C ATOM 622 C VAL A 82 14.298 2.833 12.098 1.00 19.44 C ATOM 623 O VAL A 82 14.024 1.658 12.273 1.00 18.78 O ATOM 624 CB VAL A 82 12.377 4.399 11.167 1.00 23.03 C ATOM 625 CG1 VAL A 82 11.191 3.487 11.209 1.00 26.66 C ATOM 626 CG2 VAL A 82 12.339 5.287 12.406 1.00 22.38 C ATOM 627 N ASN A 83 15.152 3.497 12.859 1.00 15.94 N ATOM 628 CA ASN A 83 15.680 2.937 14.110 1.00 16.14 C ATOM 629 C ASN A 83 14.600 2.949 15.209 1.00 15.34 C ATOM 630 O ASN A 83 13.924 3.948 15.414 1.00 15.80 O ATOM 631 CB ASN A 83 16.883 3.760 14.548 1.00 16.06 C ATOM 632 CG ASN A 83 18.056 3.591 13.611 1.00 18.40 C ATOM 633 OD1 ASN A 83 18.485 2.507 13.279 1.00 19.54 O ATOM 634 ND2 ASN A 83 18.601 4.696 13.167 1.00 19.75 N ATOM 635 N ILE A 84 14.390 1.820 15.875 1.00 15.32 N ATOM 636 CA ILE A 84 13.261 1.653 16.793 1.00 12.73 C ATOM 637 C ILE A 84 13.812 1.351 18.172 1.00 15.89 C ATOM 638 O ILE A 84 14.544 0.388 18.330 1.00 15.95 O ATOM 639 CB ILE A 84 12.387 0.495 16.281 1.00 12.70 C ATOM 640 CG1 ILE A 84 11.656 0.839 14.997 1.00 14.93 C ATOM 641 CG2 ILE A 84 11.323 0.087 17.281 1.00 11.45 C ATOM 642 CD1 ILE A 84 11.048 -0.380 14.273 1.00 18.21 C ATOM 643 N ILE A 85 13.481 2.199 19.156 1.00 14.96 N ATOM 644 CA ILE A 85 13.811 1.875 20.551 1.00 13.65 C ATOM 645 C ILE A 85 12.588 1.276 21.189 1.00 12.44 C ATOM 646 O ILE A 85 11.539 1.888 21.247 1.00 12.80 O ATOM 647 CB ILE A 85 14.255 3.110 21.362 1.00 15.75 C ATOM 648 CG1 ILE A 85 15.291 3.961 20.660 1.00 14.23 C ATOM 649 CG2 ILE A 85 14.792 2.691 22.720 1.00 12.10 C ATOM 650 CD1 ILE A 85 16.606 3.220 20.362 1.00 18.41 C ATOM 651 N GLY A 86 12.746 0.047 21.593 1.00 14.37 N ATOM 652 CA GLY A 86 11.606 -0.681 22.118 1.00 14.56 C ATOM 653 C GLY A 86 11.702 -0.777 23.603 1.00 13.13 C ATOM 654 O GLY A 86 12.618 -0.225 24.227 1.00 14.48 O ATOM 655 N ARG A 87 10.720 -1.487 24.168 1.00 13.25 N ATOM 656 CA ARG A 87 10.553 -1.465 25.644 1.00 13.63 C ATOM 657 C ARG A 87 11.719 -1.988 26.487 1.00 17.12 C ATOM 658 O ARG A 87 11.930 -1.552 27.614 1.00 19.45 O ATOM 659 CB ARG A 87 9.305 -2.193 26.081 1.00 14.41 C ATOM 660 CG ARG A 87 7.958 -1.669 25.598 1.00 13.50 C ATOM 661 CD ARG A 87 6.795 -2.396 26.258 1.00 11.39 C ATOM 662 NE ARG A 87 6.726 -3.803 25.852 1.00 17.14 N ATOM 663 CZ ARG A 87 7.197 -4.819 26.609 1.00 18.93 C ATOM 664 NH1 ARG A 87 7.722 -4.582 27.817 1.00 18.91 N ATOM 665 NH2 ARG A 87 7.163 -6.046 26.115 1.00 18.09 N ATOM 666 N ASN A 88 12.515 -2.881 25.890 1.00 16.54 N ATOM 667 CA ASN A 88 13.736 -3.343 26.547 1.00 18.78 C ATOM 668 C ASN A 88 14.727 -2.261 26.878 1.00 19.43 C ATOM 669 O ASN A 88 15.437 -2.394 27.851 1.00 21.44 O ATOM 670 CB ASN A 88 14.466 -4.471 25.783 1.00 16.35 C ATOM 671 CG ASN A 88 15.202 -3.980 24.546 1.00 16.09 C ATOM 672 OD1 ASN A 88 14.661 -3.249 23.734 1.00 15.62 O ATOM 673 ND2 ASN A 88 16.432 -4.415 24.406 1.00 11.95 N ATOM 674 N LEU A 89 14.764 -1.188 26.100 1.00 18.61 N ATOM 675 CA LEU A 89 15.648 -0.091 26.487 1.00 17.23 C ATOM 676 C LEU A 89 14.932 1.084 27.168 1.00 15.48 C ATOM 677 O LEU A 89 15.439 1.739 28.063 1.00 14.05 O ATOM 678 CB LEU A 89 16.464 0.288 25.268 1.00 15.51 C ATOM 679 CG LEU A 89 17.364 -0.793 24.678 1.00 16.93 C ATOM 680 CD1 LEU A 89 18.274 -0.172 23.644 1.00 15.96 C ATOM 681 CD2 LEU A 89 18.266 -1.389 25.740 1.00 18.41 C ATOM 682 N LEU A 90 13.687 1.293 26.769 1.00 19.10 N ATOM 683 CA LEU A 90 12.880 2.353 27.379 1.00 19.30 C ATOM 684 C LEU A 90 12.674 2.216 28.876 1.00 22.79 C ATOM 685 O LEU A 90 12.670 3.226 29.569 1.00 22.21 O ATOM 686 CB LEU A 90 11.538 2.425 26.697 1.00 17.66 C ATOM 687 CG LEU A 90 11.585 2.769 25.218 1.00 18.04 C ATOM 688 CD1 LEU A 90 10.206 2.630 24.593 1.00 17.76 C ATOM 689 CD2 LEU A 90 12.161 4.162 25.022 1.00 17.74 C ATOM 690 N THR A 91 12.551 0.961 29.362 1.00 22.11 N ATOM 691 CA THR A 91 12.523 0.731 30.807 1.00 18.41 C ATOM 692 C THR A 91 13.770 1.209 31.498 1.00 19.11 C ATOM 693 O THR A 91 13.683 1.824 32.541 1.00 23.46 O ATOM 694 CB THR A 91 12.245 -0.734 31.157 1.00 18.59 C ATOM 695 OG1 THR A 91 13.206 -1.629 30.577 1.00 18.61 O ATOM 696 CG2 THR A 91 10.868 -1.101 30.682 1.00 18.18 C ATOM 697 N GLN A 92 14.933 1.004 30.887 1.00 17.97 N ATOM 698 CA GLN A 92 16.177 1.399 31.546 1.00 18.12 C ATOM 699 C GLN A 92 16.425 2.880 31.680 1.00 21.68 C ATOM 700 O GLN A 92 17.207 3.310 32.523 1.00 24.09 O ATOM 701 CB GLN A 92 17.330 0.788 30.811 1.00 16.73 C ATOM 702 CG GLN A 92 17.243 -0.742 30.753 1.00 19.37 C ATOM 703 CD GLN A 92 18.491 -1.271 30.076 1.00 19.31 C ATOM 704 OE1 GLN A 92 19.595 -0.766 30.187 1.00 20.78 O ATOM 705 NE2 GLN A 92 18.313 -2.349 29.359 1.00 22.95 N ATOM 706 N ILE A 93 15.741 3.649 30.813 1.00 24.01 N ATOM 707 CA ILE A 93 15.810 5.109 30.915 1.00 23.33 C ATOM 708 C ILE A 93 14.635 5.725 31.670 1.00 26.30 C ATOM 709 O ILE A 93 14.532 6.923 31.883 1.00 27.13 O ATOM 710 CB ILE A 93 16.002 5.765 29.524 1.00 23.01 C ATOM 711 CG1 ILE A 93 14.748 5.865 28.646 1.00 18.32 C ATOM 712 CG2 ILE A 93 17.181 5.085 28.805 1.00 18.74 C ATOM 713 CD1 ILE A 93 14.902 6.861 27.496 1.00 16.84 C ATOM 714 N GLY A 94 13.750 4.849 32.108 1.00 27.39 N ATOM 715 CA GLY A 94 12.718 5.265 33.053 1.00 27.90 C ATOM 716 C GLY A 94 11.532 5.895 32.404 1.00 27.64 C ATOM 717 O GLY A 94 10.883 6.775 32.967 1.00 27.88 O ATOM 718 N CYS A 95 11.291 5.436 31.183 1.00 25.56 N ATOM 719 CA CYS A 95 10.249 6.080 30.405 1.00 23.03 C ATOM 720 C CYS A 95 8.869 5.556 30.750 1.00 23.04 C ATOM 721 O CYS A 95 8.712 4.349 30.846 1.00 27.12 O ATOM 722 CB CYS A 95 10.672 5.862 28.966 1.00 24.03 C ATOM 723 SG CYS A 95 9.541 6.616 27.786 1.00 26.97 S ATOM 724 N THR A 96 7.897 6.449 30.940 1.00 18.81 N ATOM 725 CA THR A 96 6.490 6.115 31.150 1.00 18.23 C ATOM 726 C THR A 96 5.545 6.749 30.124 1.00 18.33 C ATOM 727 O THR A 96 5.895 7.718 29.460 1.00 18.75 O ATOM 728 CB THR A 96 6.069 6.567 32.571 1.00 19.13 C ATOM 729 OG1 THR A 96 6.547 7.879 32.861 1.00 19.39 O ATOM 730 CG2 THR A 96 6.601 5.606 33.610 1.00 21.01 C ATOM 731 N LEU A 97 4.340 6.182 30.022 1.00 18.93 N ATOM 732 CA LEU A 97 3.254 6.830 29.295 1.00 21.65 C ATOM 733 C LEU A 97 2.325 7.370 30.327 1.00 23.36 C ATOM 734 O LEU A 97 2.041 6.722 31.327 1.00 22.54 O ATOM 735 CB LEU A 97 2.427 5.835 28.524 1.00 20.76 C ATOM 736 CG LEU A 97 3.070 5.187 27.330 1.00 22.48 C ATOM 737 CD1 LEU A 97 2.322 3.900 27.009 1.00 25.43 C ATOM 738 CD2 LEU A 97 3.079 6.152 26.156 1.00 21.51 C ATOM 739 N ASN A 98 1.879 8.575 30.104 1.00 23.45 N ATOM 740 CA ASN A 98 1.063 9.188 31.144 1.00 24.97 C ATOM 741 C ASN A 98 -0.087 9.796 30.443 1.00 26.33 C ATOM 742 O ASN A 98 0.114 10.487 29.450 1.00 26.70 O ATOM 743 CB ASN A 98 1.825 10.314 31.814 1.00 26.36 C ATOM 744 CG ASN A 98 3.013 9.807 32.622 1.00 29.99 C ATOM 745 OD1 ASN A 98 4.030 9.318 32.128 1.00 30.36 O ATOM 746 ND2 ASN A 98 2.863 9.973 33.925 1.00 32.60 N ATOM 747 N PHE A 99 -1.277 9.534 30.950 1.00 24.66 N ATOM 748 CA PHE A 99 -2.431 10.356 30.565 1.00 26.48 C ATOM 749 C PHE A 99 -3.371 10.417 31.738 1.00 30.01 C ATOM 750 O PHE A 99 -4.442 11.010 31.666 1.00 31.93 O ATOM 751 CB PHE A 99 -3.143 9.839 29.303 1.00 22.50 C ATOM 752 CG PHE A 99 -3.537 8.394 29.387 1.00 21.83 C ATOM 753 CD1 PHE A 99 -2.572 7.398 29.253 1.00 22.41 C ATOM 754 CD2 PHE A 99 -4.863 8.068 29.588 1.00 22.07 C ATOM 755 CE1 PHE A 99 -2.925 6.058 29.312 1.00 22.24 C ATOM 756 CE2 PHE A 99 -5.218 6.725 29.648 1.00 23.69 C ATOM 757 CZ PHE A 99 -4.261 5.724 29.513 1.00 23.20 C ATOM 758 OXT PHE A 99 -3.042 9.803 32.762 1.00 31.18 O TER 759 PHE A 99 ATOM 760 N PRO B 1 -3.263 7.758 34.381 1.00 28.35 N ATOM 761 CA PRO B 1 -2.330 6.719 34.834 1.00 27.10 C ATOM 762 C PRO B 1 -0.944 7.033 34.342 1.00 27.00 C ATOM 763 O PRO B 1 -0.773 7.713 33.345 1.00 28.75 O ATOM 764 CB PRO B 1 -2.859 5.397 34.298 1.00 28.38 C ATOM 765 CG PRO B 1 -3.866 5.772 33.236 1.00 28.32 C ATOM 766 CD PRO B 1 -4.402 7.103 33.708 1.00 28.55 C ATOM 767 N GLN B 2 0.016 6.540 35.090 1.00 26.26 N ATOM 768 CA GLN B 2 1.378 6.509 34.612 1.00 27.84 C ATOM 769 C GLN B 2 1.674 5.037 34.457 1.00 28.60 C ATOM 770 O GLN B 2 1.511 4.296 35.419 1.00 29.97 O ATOM 771 CB GLN B 2 2.290 7.129 35.649 1.00 29.38 C ATOM 772 CG GLN B 2 3.747 6.929 35.250 1.00 32.88 C ATOM 773 CD GLN B 2 4.726 7.712 36.094 1.00 34.39 C ATOM 774 OE1 GLN B 2 5.008 8.874 35.849 1.00 34.38 O ATOM 775 NE2 GLN B 2 5.250 7.044 37.112 1.00 35.99 N ATOM 776 N ILE B 3 2.033 4.641 33.237 1.00 26.60 N ATOM 777 CA ILE B 3 2.214 3.239 32.841 1.00 22.72 C ATOM 778 C ILE B 3 3.676 3.029 32.616 1.00 22.32 C ATOM 779 O ILE B 3 4.316 3.789 31.891 1.00 19.18 O ATOM 780 CB ILE B 3 1.465 3.003 31.535 1.00 25.47 C ATOM 781 CG1 ILE B 3 -0.002 3.323 31.639 1.00 25.97 C ATOM 782 CG2 ILE B 3 1.634 1.584 31.028 1.00 27.05 C ATOM 783 CD1 ILE B 3 -0.683 3.207 30.279 1.00 30.84 C ATOM 784 N THR B 4 4.183 2.019 33.305 1.00 19.23 N ATOM 785 CA THR B 4 5.588 1.692 33.091 1.00 17.51 C ATOM 786 C THR B 4 5.640 0.705 31.943 1.00 15.65 C ATOM 787 O THR B 4 4.628 0.199 31.488 1.00 15.37 O ATOM 788 CB THR B 4 6.181 1.087 34.387 1.00 18.77 C ATOM 789 OG1 THR B 4 5.366 0.003 34.851 1.00 20.54 O ATOM 790 CG2 THR B 4 6.314 2.114 35.506 1.00 18.97 C ATOM 791 N LEU B 5 6.819 0.435 31.470 1.00 15.37 N ATOM 792 CA LEU B 5 6.881 -0.384 30.284 1.00 17.33 C ATOM 793 C LEU B 5 7.543 -1.725 30.543 1.00 19.63 C ATOM 794 O LEU B 5 8.089 -2.353 29.653 1.00 21.56 O ATOM 795 CB LEU B 5 7.585 0.472 29.244 1.00 16.76 C ATOM 796 CG LEU B 5 6.821 1.717 28.858 1.00 15.30 C ATOM 797 CD1 LEU B 5 7.718 2.645 28.061 1.00 13.97 C ATOM 798 CD2 LEU B 5 5.550 1.344 28.115 1.00 17.24 C ATOM 799 N TRP B 6 7.484 -2.166 31.801 1.00 21.36 N ATOM 800 CA TRP B 6 8.038 -3.493 32.057 1.00 23.82 C ATOM 801 C TRP B 6 7.201 -4.558 31.392 1.00 23.83 C ATOM 802 O TRP B 6 7.702 -5.581 30.971 1.00 25.16 O ATOM 803 CB TRP B 6 8.185 -3.792 33.545 1.00 25.78 C ATOM 804 CG TRP B 6 8.971 -2.705 34.240 1.00 27.28 C ATOM 805 CD1 TRP B 6 8.453 -1.588 34.926 1.00 29.47 C ATOM 806 CD2 TRP B 6 10.355 -2.553 34.276 1.00 28.10 C ATOM 807 NE1 TRP B 6 9.419 -0.739 35.378 1.00 31.02 N ATOM 808 CE2 TRP B 6 10.614 -1.292 34.994 1.00 27.74 C ATOM 809 CE3 TRP B 6 11.392 -3.309 33.773 1.00 28.38 C ATOM 810 CZ2 TRP B 6 11.916 -0.871 35.149 1.00 28.41 C ATOM 811 CZ3 TRP B 6 12.683 -2.847 33.955 1.00 30.47 C ATOM 812 CH2 TRP B 6 12.936 -1.650 34.627 1.00 30.27 C ATOM 813 N GLN B 7 5.917 -4.283 31.264 1.00 24.77 N ATOM 814 CA GLN B 7 5.018 -5.140 30.496 1.00 27.36 C ATOM 815 C GLN B 7 4.613 -4.370 29.278 1.00 26.64 C ATOM 816 O GLN B 7 4.753 -3.158 29.243 1.00 27.14 O ATOM 817 CB GLN B 7 3.725 -5.368 31.264 1.00 32.35 C ATOM 818 CG GLN B 7 3.832 -6.184 32.540 1.00 40.97 C ATOM 819 CD GLN B 7 2.652 -5.923 33.465 1.00 47.01 C ATOM 820 OE1 GLN B 7 2.823 -5.673 34.653 1.00 52.74 O ATOM 821 NE2 GLN B 7 1.449 -5.950 32.904 1.00 49.31 N ATOM 822 N ARG B 8 4.062 -5.100 28.311 1.00 24.70 N ATOM 823 CA ARG B 8 3.360 -4.434 27.221 1.00 23.71 C ATOM 824 C ARG B 8 2.241 -3.549 27.734 1.00 24.66 C ATOM 825 O ARG B 8 1.462 -3.966 28.582 1.00 22.12 O ATOM 826 CB ARG B 8 2.735 -5.483 26.341 1.00 26.55 C ATOM 827 CG ARG B 8 3.654 -6.150 25.349 1.00 30.86 C ATOM 828 CD ARG B 8 2.824 -7.127 24.577 1.00 38.06 C ATOM 829 NE ARG B 8 3.490 -7.608 23.371 1.00 47.11 N ATOM 830 CZ ARG B 8 2.719 -8.025 22.332 1.00 52.55 C ATOM 831 NH1 ARG B 8 1.387 -7.773 22.317 1.00 55.13 N ATOM 832 NH2 ARG B 8 3.314 -8.717 21.334 1.00 55.55 N ATOM 833 N PRO B 9 2.171 -2.339 27.176 1.00 24.62 N ATOM 834 CA PRO B 9 1.101 -1.410 27.575 1.00 23.60 C ATOM 835 C PRO B 9 -0.299 -1.710 26.994 1.00 23.57 C ATOM 836 O PRO B 9 -0.806 -0.991 26.135 1.00 20.52 O ATOM 837 CB PRO B 9 1.736 -0.075 27.134 1.00 23.08 C ATOM 838 CG PRO B 9 2.612 -0.389 25.942 1.00 24.95 C ATOM 839 CD PRO B 9 3.142 -1.772 26.243 1.00 23.72 C ATOM 840 N LEU B 10 -0.909 -2.801 27.493 1.00 22.99 N ATOM 841 CA LEU B 10 -2.271 -3.195 27.087 1.00 22.81 C ATOM 842 C LEU B 10 -3.321 -2.552 27.929 1.00 22.28 C ATOM 843 O LEU B 10 -3.214 -2.507 29.148 1.00 23.05 O ATOM 844 CB LEU B 10 -2.458 -4.696 27.208 1.00 23.51 C ATOM 845 CG LEU B 10 -1.713 -5.542 26.177 1.00 26.08 C ATOM 846 CD1 LEU B 10 -1.644 -6.978 26.667 1.00 27.09 C ATOM 847 CD2 LEU B 10 -2.366 -5.474 24.793 1.00 25.86 C ATOM 848 N VAL B 11 -4.328 -2.046 27.248 1.00 19.58 N ATOM 849 CA VAL B 11 -5.465 -1.443 27.922 1.00 19.01 C ATOM 850 C VAL B 11 -6.745 -1.974 27.317 1.00 17.95 C ATOM 851 O VAL B 11 -6.738 -2.536 26.233 1.00 17.29 O ATOM 852 CB VAL B 11 -5.442 0.117 27.773 1.00 20.60 C ATOM 853 CG1 VAL B 11 -4.204 0.691 28.452 1.00 18.86 C ATOM 854 CG2 VAL B 11 -5.569 0.607 26.318 1.00 20.87 C ATOM 855 N THR B 12 -7.824 -1.740 28.026 1.00 19.82 N ATOM 856 CA THR B 12 -9.149 -2.103 27.550 1.00 23.88 C ATOM 857 C THR B 12 -9.806 -0.928 26.818 1.00 22.46 C ATOM 858 O THR B 12 -9.787 0.206 27.294 1.00 20.95 O ATOM 859 CB THR B 12 -9.976 -2.556 28.795 1.00 24.32 C ATOM 860 OG1 THR B 12 -9.251 -3.560 29.531 1.00 28.57 O ATOM 861 CG2 THR B 12 -11.330 -3.106 28.427 1.00 25.22 C ATOM 862 N ILE B 13 -10.369 -1.224 25.649 1.00 20.12 N ATOM 863 CA ILE B 13 -11.052 -0.203 24.852 1.00 20.55 C ATOM 864 C ILE B 13 -12.491 -0.597 24.654 1.00 23.53 C ATOM 865 O ILE B 13 -12.825 -1.771 24.653 1.00 22.31 O ATOM 866 CB ILE B 13 -10.364 0.035 23.476 1.00 18.53 C ATOM 867 CG1 ILE B 13 -10.309 -1.183 22.560 1.00 18.94 C ATOM 868 CG2 ILE B 13 -8.963 0.610 23.703 1.00 15.79 C ATOM 869 CD1 ILE B 13 -9.834 -0.893 21.105 1.00 19.22 C ATOM 870 N LYS B 14 -13.333 0.401 24.525 1.00 24.05 N ATOM 871 CA LYS B 14 -14.676 0.078 24.119 1.00 26.67 C ATOM 872 C LYS B 14 -14.827 0.664 22.766 1.00 27.34 C ATOM 873 O LYS B 14 -14.534 1.838 22.564 1.00 27.63 O ATOM 874 CB LYS B 14 -15.673 0.676 25.088 1.00 29.89 C ATOM 875 CG LYS B 14 -17.067 0.174 24.753 1.00 36.55 C ATOM 876 CD LYS B 14 -18.153 0.719 25.668 1.00 43.62 C ATOM 877 CE LYS B 14 -17.949 0.323 27.138 1.00 49.08 C ATOM 878 NZ LYS B 14 -18.897 1.029 28.031 1.00 52.07 N ATOM 879 N ILE B 15 -15.250 -0.185 21.856 1.00 29.08 N ATOM 880 CA ILE B 15 -15.496 0.216 20.486 1.00 29.56 C ATOM 881 C ILE B 15 -16.667 -0.557 19.963 1.00 32.50 C ATOM 882 O ILE B 15 -16.735 -1.764 20.083 1.00 34.63 O ATOM 883 CB ILE B 15 -14.231 0.058 19.608 1.00 28.73 C ATOM 884 CG1 ILE B 15 -14.521 0.600 18.215 1.00 29.12 C ATOM 885 CG2 ILE B 15 -13.689 -1.368 19.580 1.00 26.56 C ATOM 886 CD1 ILE B 15 -13.335 1.042 17.338 1.00 29.90 C ATOM 887 N GLY B 16 -17.633 0.179 19.425 1.00 36.72 N ATOM 888 CA GLY B 16 -18.855 -0.402 18.857 1.00 38.68 C ATOM 889 C GLY B 16 -19.569 -1.300 19.832 1.00 38.62 C ATOM 890 O GLY B 16 -20.036 -2.362 19.478 1.00 42.36 O ATOM 891 N GLY B 17 -19.562 -0.876 21.096 1.00 38.60 N ATOM 892 CA GLY B 17 -20.118 -1.707 22.170 1.00 35.79 C ATOM 893 C GLY B 17 -19.368 -2.985 22.527 1.00 35.33 C ATOM 894 O GLY B 17 -19.779 -3.734 23.401 1.00 39.28 O ATOM 895 N GLN B 18 -18.271 -3.251 21.863 1.00 32.19 N ATOM 896 CA GLN B 18 -17.442 -4.334 22.360 1.00 32.74 C ATOM 897 C GLN B 18 -16.369 -3.761 23.240 1.00 31.94 C ATOM 898 O GLN B 18 -16.001 -2.605 23.143 1.00 35.02 O ATOM 899 CB GLN B 18 -16.744 -5.013 21.213 1.00 34.28 C ATOM 900 CG GLN B 18 -17.666 -5.569 20.178 1.00 38.67 C ATOM 901 CD GLN B 18 -18.290 -6.822 20.698 1.00 43.10 C ATOM 902 OE1 GLN B 18 -17.654 -7.870 20.726 1.00 45.99 O ATOM 903 NE2 GLN B 18 -19.568 -6.719 21.060 1.00 44.01 N ATOM 904 N LEU B 19 -15.871 -4.619 24.073 1.00 29.12 N ATOM 905 CA LEU B 19 -14.720 -4.293 24.871 1.00 29.03 C ATOM 906 C LEU B 19 -13.609 -5.101 24.232 1.00 28.87 C ATOM 907 O LEU B 19 -13.865 -6.225 23.812 1.00 30.08 O ATOM 908 CB LEU B 19 -15.098 -4.760 26.266 1.00 29.07 C ATOM 909 CG LEU B 19 -14.942 -3.847 27.475 1.00 32.06 C ATOM 910 CD1 LEU B 19 -15.533 -2.466 27.258 1.00 31.10 C ATOM 911 CD2 LEU B 19 -15.604 -4.490 28.672 1.00 30.77 C ATOM 912 N LYS B 20 -12.414 -4.529 24.115 1.00 25.29 N ATOM 913 CA LYS B 20 -11.262 -5.200 23.504 1.00 23.06 C ATOM 914 C LYS B 20 -10.001 -4.791 24.201 1.00 23.50 C ATOM 915 O LYS B 20 -10.003 -3.823 24.937 1.00 24.21 O ATOM 916 CB LYS B 20 -11.137 -4.824 22.045 1.00 24.41 C ATOM 917 CG LYS B 20 -12.171 -5.550 21.248 1.00 27.39 C ATOM 918 CD LYS B 20 -12.217 -5.240 19.791 1.00 32.22 C ATOM 919 CE LYS B 20 -13.195 -6.212 19.154 1.00 35.07 C ATOM 920 NZ LYS B 20 -12.746 -7.591 19.422 1.00 36.31 N ATOM 921 N GLU B 21 -8.928 -5.524 23.981 1.00 22.68 N ATOM 922 CA GLU B 21 -7.652 -5.079 24.520 1.00 25.22 C ATOM 923 C GLU B 21 -6.833 -4.507 23.410 1.00 21.69 C ATOM 924 O GLU B 21 -6.932 -4.992 22.295 1.00 23.33 O ATOM 925 CB GLU B 21 -6.869 -6.240 25.091 1.00 30.40 C ATOM 926 CG GLU B 21 -7.165 -6.491 26.563 1.00 38.33 C ATOM 927 CD GLU B 21 -6.126 -7.444 27.141 1.00 44.03 C ATOM 928 OE1 GLU B 21 -5.588 -8.266 26.389 1.00 46.73 O ATOM 929 OE2 GLU B 21 -5.851 -7.359 28.347 1.00 48.26 O ATOM 930 N ALA B 22 -6.042 -3.499 23.721 1.00 16.92 N ATOM 931 CA ALA B 22 -5.193 -2.882 22.706 1.00 15.79 C ATOM 932 C ALA B 22 -3.936 -2.358 23.325 1.00 15.28 C ATOM 933 O ALA B 22 -3.845 -2.144 24.523 1.00 16.02 O ATOM 934 CB ALA B 22 -5.947 -1.771 22.008 1.00 14.47 C ATOM 935 N LEU B 23 -2.952 -2.209 22.490 1.00 16.46 N ATOM 936 CA LEU B 23 -1.647 -1.748 22.924 1.00 14.58 C ATOM 937 C LEU B 23 -1.534 -0.258 22.636 1.00 15.32 C ATOM 938 O LEU B 23 -1.916 0.195 21.558 1.00 13.76 O ATOM 939 CB LEU B 23 -0.697 -2.554 22.075 1.00 16.51 C ATOM 940 CG LEU B 23 0.755 -2.645 22.405 1.00 18.40 C ATOM 941 CD1 LEU B 23 0.869 -3.130 23.822 1.00 21.94 C ATOM 942 CD2 LEU B 23 1.387 -3.724 21.545 1.00 21.31 C ATOM 943 N LEU B 24 -1.023 0.507 23.606 1.00 14.99 N ATOM 944 CA LEU B 24 -0.766 1.921 23.327 1.00 16.25 C ATOM 945 C LEU B 24 0.556 2.080 22.668 1.00 14.98 C ATOM 946 O LEU B 24 1.562 1.744 23.271 1.00 16.94 O ATOM 947 CB LEU B 24 -0.747 2.688 24.615 1.00 15.33 C ATOM 948 CG LEU B 24 -1.990 2.606 25.468 1.00 15.25 C ATOM 949 CD1 LEU B 24 -1.770 3.389 26.751 1.00 19.02 C ATOM 950 CD2 LEU B 24 -3.200 3.165 24.753 1.00 15.39 C ATOM 951 N ASP B 25 0.560 2.550 21.430 1.00 12.82 N ATOM 952 CA ASP B 25 1.755 2.365 20.604 1.00 14.61 C ATOM 953 C ASP B 25 2.243 3.692 20.041 1.00 15.28 C ATOM 954 O ASP B 25 1.783 4.131 18.999 1.00 17.31 O ATOM 955 CB ASP B 25 1.401 1.367 19.449 1.00 15.03 C ATOM 956 CG ASP B 25 2.569 0.985 18.529 1.00 15.94 C ATOM 957 OD1 ASP B 25 3.590 1.636 18.549 1.00 13.53 O ATOM 958 OD2 ASP B 25 2.469 0.008 17.794 1.00 17.86 O ATOM 959 N THR B 26 3.242 4.286 20.689 1.00 14.18 N ATOM 960 CA THR B 26 3.819 5.519 20.159 1.00 12.31 C ATOM 961 C THR B 26 4.600 5.400 18.850 1.00 12.41 C ATOM 962 O THR B 26 4.963 6.390 18.244 1.00 16.13 O ATOM 963 CB THR B 26 4.651 6.177 21.274 1.00 10.08 C ATOM 964 OG1 THR B 26 5.792 5.378 21.584 1.00 14.11 O ATOM 965 CG2 THR B 26 3.799 6.360 22.513 1.00 9.06 C ATOM 966 N GLY B 27 4.858 4.183 18.374 1.00 11.48 N ATOM 967 CA GLY B 27 5.525 4.051 17.090 1.00 10.23 C ATOM 968 C GLY B 27 4.534 3.942 15.961 1.00 11.39 C ATOM 969 O GLY B 27 4.927 3.830 14.814 1.00 13.55 O ATOM 970 N ALA B 28 3.252 3.966 16.290 1.00 11.67 N ATOM 971 CA ALA B 28 2.243 3.919 15.241 1.00 13.87 C ATOM 972 C ALA B 28 1.594 5.270 15.027 1.00 15.95 C ATOM 973 O ALA B 28 1.061 5.874 15.956 1.00 15.38 O ATOM 974 CB ALA B 28 1.140 2.934 15.591 1.00 12.69 C ATOM 975 N ASP B 29 1.635 5.717 13.770 1.00 15.46 N ATOM 976 CA ASP B 29 0.880 6.920 13.379 1.00 15.95 C ATOM 977 C ASP B 29 -0.616 6.802 13.500 1.00 15.65 C ATOM 978 O ASP B 29 -1.263 7.764 13.876 1.00 15.98 O ATOM 979 CB ASP B 29 1.115 7.339 11.932 1.00 13.77 C ATOM 980 CG ASP B 29 2.563 7.569 11.593 1.00 14.62 C ATOM 981 OD1 ASP B 29 3.406 7.687 12.482 1.00 16.78 O ATOM 982 OD2 ASP B 29 2.861 7.619 10.412 1.00 18.81 O ATOM 983 N ASP B 30 -1.127 5.629 13.142 1.00 14.89 N ATOM 984 CA ASP B 30 -2.553 5.347 13.062 1.00 15.71 C ATOM 985 C ASP B 30 -2.908 4.146 13.923 1.00 16.51 C ATOM 986 O ASP B 30 -2.041 3.436 14.399 1.00 17.45 O ATOM 987 CB ASP B 30 -2.922 4.991 11.618 1.00 21.30 C ATOM 988 CG ASP B 30 -2.712 6.142 10.642 1.00 25.43 C ATOM 989 OD1 ASP B 30 -3.362 7.187 10.800 1.00 29.00 O ATOM 990 OD2 ASP B 30 -1.899 5.970 9.730 1.00 25.53 O ATOM 991 N THR B 31 -4.202 3.963 14.110 1.00 17.56 N ATOM 992 CA THR B 31 -4.841 2.917 14.921 1.00 19.14 C ATOM 993 C THR B 31 -5.417 1.801 14.047 1.00 19.13 C ATOM 994 O THR B 31 -6.279 2.028 13.198 1.00 19.15 O ATOM 995 CB THR B 31 -5.976 3.618 15.718 1.00 16.96 C ATOM 996 OG1 THR B 31 -5.394 4.608 16.579 1.00 17.95 O ATOM 997 CG2 THR B 31 -6.864 2.680 16.516 1.00 14.12 C ATOM 998 N VAL B 32 -4.893 0.594 14.284 1.00 20.71 N ATOM 999 CA VAL B 32 -5.288 -0.594 13.525 1.00 17.59 C ATOM 1000 C VAL B 32 -5.861 -1.630 14.441 1.00 15.96 C ATOM 1001 O VAL B 32 -5.186 -2.030 15.372 1.00 16.10 O ATOM 1002 CB VAL B 32 -4.094 -1.257 12.820 1.00 17.50 C ATOM 1003 CG1 VAL B 32 -4.647 -2.060 11.636 1.00 15.30 C ATOM 1004 CG2 VAL B 32 -3.087 -0.252 12.343 1.00 18.57 C ATOM 1005 N LEU B 33 -7.063 -2.048 14.169 1.00 11.34 N ATOM 1006 CA LEU B 33 -7.620 -3.157 14.914 1.00 15.95 C ATOM 1007 C LEU B 33 -7.816 -4.371 14.023 1.00 17.20 C ATOM 1008 O LEU B 33 -7.910 -4.267 12.812 1.00 19.16 O ATOM 1009 CB LEU B 33 -8.948 -2.710 15.494 1.00 14.28 C ATOM 1010 CG LEU B 33 -8.942 -1.398 16.239 1.00 16.32 C ATOM 1011 CD1 LEU B 33 -10.360 -1.107 16.644 1.00 17.52 C ATOM 1012 CD2 LEU B 33 -7.989 -1.427 17.423 1.00 12.47 C ATOM 1013 N GLU B 34 -7.883 -5.526 14.651 1.00 21.01 N ATOM 1014 CA GLU B 34 -8.295 -6.785 14.024 1.00 26.54 C ATOM 1015 C GLU B 34 -9.640 -6.662 13.344 1.00 27.18 C ATOM 1016 O GLU B 34 -10.430 -5.785 13.654 1.00 27.31 O ATOM 1017 CB GLU B 34 -8.469 -7.833 15.116 1.00 30.67 C ATOM 1018 CG GLU B 34 -9.553 -7.348 16.111 1.00 40.47 C ATOM 1019 CD GLU B 34 -9.921 -8.345 17.187 1.00 45.84 C ATOM 1020 OE1 GLU B 34 -10.440 -9.422 16.844 1.00 50.95 O ATOM 1021 OE2 GLU B 34 -9.711 -8.033 18.368 1.00 45.80 O ATOM 1022 N GLU B 35 -9.899 -7.599 12.446 1.00 32.22 N ATOM 1023 CA GLU B 35 -11.194 -7.711 11.762 1.00 36.14 C ATOM 1024 C GLU B 35 -12.414 -7.641 12.646 1.00 35.31 C ATOM 1025 O GLU B 35 -12.575 -8.443 13.553 1.00 36.48 O ATOM 1026 CB GLU B 35 -11.273 -9.049 11.051 1.00 40.10 C ATOM 1027 CG GLU B 35 -10.503 -9.051 9.757 1.00 46.96 C ATOM 1028 CD GLU B 35 -11.187 -8.134 8.759 1.00 49.25 C ATOM 1029 OE1 GLU B 35 -12.427 -8.048 8.754 1.00 51.17 O ATOM 1030 OE2 GLU B 35 -10.461 -7.511 7.983 1.00 51.05 O ATOM 1031 N MET B 36 -13.273 -6.685 12.311 1.00 35.14 N ATOM 1032 CA MET B 36 -14.576 -6.546 12.941 1.00 34.33 C ATOM 1033 C MET B 36 -15.534 -5.811 12.030 1.00 35.48 C ATOM 1034 O MET B 36 -15.141 -5.191 11.034 1.00 35.38 O ATOM 1035 CB MET B 36 -14.416 -5.844 14.303 1.00 35.08 C ATOM 1036 CG MET B 36 -13.828 -4.441 14.309 1.00 35.28 C ATOM 1037 SD MET B 36 -13.532 -3.849 15.970 1.00 33.20 S ATOM 1038 CE MET B 36 -15.229 -3.971 16.536 1.00 33.06 C ATOM 1039 N SER B 37 -16.805 -5.916 12.396 1.00 38.04 N ATOM 1040 CA SER B 37 -17.849 -5.071 11.800 1.00 39.85 C ATOM 1041 C SER B 37 -17.994 -3.779 12.591 1.00 39.20 C ATOM 1042 O SER B 37 -18.328 -3.779 13.765 1.00 38.12 O ATOM 1043 CB SER B 37 -19.229 -5.753 11.835 1.00 41.56 C ATOM 1044 OG SER B 37 -19.179 -7.138 11.461 1.00 46.13 O ATOM 1045 N LEU B 38 -17.724 -2.680 11.922 1.00 39.18 N ATOM 1046 CA LEU B 38 -18.049 -1.409 12.549 1.00 38.58 C ATOM 1047 C LEU B 38 -19.114 -0.799 11.673 1.00 40.75 C ATOM 1048 O LEU B 38 -19.060 -0.958 10.454 1.00 40.88 O ATOM 1049 CB LEU B 38 -16.784 -0.560 12.579 1.00 33.16 C ATOM 1050 CG LEU B 38 -15.749 -0.880 13.628 1.00 29.84 C ATOM 1051 CD1 LEU B 38 -14.559 0.040 13.442 1.00 26.83 C ATOM 1052 CD2 LEU B 38 -16.344 -0.736 15.014 1.00 28.24 C ATOM 1053 N PRO B 39 -20.076 -0.145 12.310 1.00 42.88 N ATOM 1054 CA PRO B 39 -21.043 0.620 11.523 1.00 44.88 C ATOM 1055 C PRO B 39 -20.382 1.809 10.850 1.00 45.30 C ATOM 1056 O PRO B 39 -19.434 2.411 11.336 1.00 47.02 O ATOM 1057 CB PRO B 39 -22.116 0.958 12.567 1.00 44.60 C ATOM 1058 CG PRO B 39 -21.428 0.933 13.926 1.00 45.54 C ATOM 1059 CD PRO B 39 -20.286 -0.060 13.754 1.00 44.44 C ATOM 1060 N GLY B 40 -20.894 2.098 9.683 1.00 46.25 N ATOM 1061 CA GLY B 40 -20.200 3.118 8.928 1.00 48.99 C ATOM 1062 C GLY B 40 -19.628 2.579 7.639 1.00 49.99 C ATOM 1063 O GLY B 40 -19.744 1.415 7.277 1.00 49.23 O ATOM 1064 N ARG B 41 -19.071 3.536 6.918 1.00 50.70 N ATOM 1065 CA ARG B 41 -18.769 3.377 5.506 1.00 50.98 C ATOM 1066 C ARG B 41 -17.268 3.362 5.433 1.00 45.91 C ATOM 1067 O ARG B 41 -16.628 3.984 6.265 1.00 47.13 O ATOM 1068 CB ARG B 41 -19.382 4.585 4.763 1.00 58.96 C ATOM 1069 CG ARG B 41 -20.927 4.842 4.870 1.00 67.35 C ATOM 1070 CD ARG B 41 -21.570 5.454 6.167 1.00 72.63 C ATOM 1071 NE ARG B 41 -23.052 5.458 6.117 1.00 77.59 N ATOM 1072 CZ ARG B 41 -23.873 5.685 7.171 1.00 79.30 C ATOM 1073 NH1 ARG B 41 -23.406 5.917 8.410 1.00 80.46 N ATOM 1074 NH2 ARG B 41 -25.193 5.684 6.936 1.00 80.15 N ATOM 1075 N TRP B 42 -16.702 2.627 4.498 1.00 39.07 N ATOM 1076 CA TRP B 42 -15.264 2.537 4.584 1.00 33.64 C ATOM 1077 C TRP B 42 -14.640 2.629 3.243 1.00 33.44 C ATOM 1078 O TRP B 42 -15.298 2.460 2.227 1.00 33.84 O ATOM 1079 CB TRP B 42 -14.835 1.299 5.400 1.00 30.41 C ATOM 1080 CG TRP B 42 -15.231 -0.010 4.767 1.00 27.85 C ATOM 1081 CD1 TRP B 42 -16.359 -0.769 5.098 1.00 26.88 C ATOM 1082 CD2 TRP B 42 -14.594 -0.710 3.727 1.00 26.64 C ATOM 1083 NE1 TRP B 42 -16.472 -1.893 4.340 1.00 26.75 N ATOM 1084 CE2 TRP B 42 -15.405 -1.905 3.474 1.00 27.57 C ATOM 1085 CE3 TRP B 42 -13.457 -0.498 2.962 1.00 27.61 C ATOM 1086 CZ2 TRP B 42 -14.998 -2.778 2.469 1.00 27.63 C ATOM 1087 CZ3 TRP B 42 -13.079 -1.386 1.958 1.00 26.79 C ATOM 1088 CH2 TRP B 42 -13.844 -2.513 1.720 1.00 27.66 C ATOM 1089 N LYS B 43 -13.344 2.889 3.306 1.00 34.00 N ATOM 1090 CA LYS B 43 -12.456 3.115 2.158 1.00 36.08 C ATOM 1091 C LYS B 43 -11.303 2.142 2.291 1.00 32.27 C ATOM 1092 O LYS B 43 -10.856 1.998 3.411 1.00 29.20 O ATOM 1093 CB LYS B 43 -11.806 4.523 2.276 1.00 42.93 C ATOM 1094 CG LYS B 43 -12.649 5.778 2.611 1.00 48.42 C ATOM 1095 CD LYS B 43 -13.093 5.953 4.086 1.00 52.23 C ATOM 1096 CE LYS B 43 -14.046 7.120 4.336 1.00 53.32 C ATOM 1097 NZ LYS B 43 -13.368 8.395 4.023 1.00 54.51 N ATOM 1098 N PRO B 44 -10.852 1.479 1.207 1.00 31.88 N ATOM 1099 CA PRO B 44 -9.606 0.668 1.246 1.00 28.76 C ATOM 1100 C PRO B 44 -8.351 1.512 1.404 1.00 28.87 C ATOM 1101 O PRO B 44 -8.225 2.517 0.717 1.00 32.06 O ATOM 1102 CB PRO B 44 -9.580 0.042 -0.148 1.00 26.47 C ATOM 1103 CG PRO B 44 -10.992 0.121 -0.693 1.00 29.91 C ATOM 1104 CD PRO B 44 -11.513 1.410 -0.100 1.00 31.20 C ATOM 1105 N LYS B 45 -7.423 1.111 2.263 1.00 26.51 N ATOM 1106 CA LYS B 45 -6.211 1.907 2.440 1.00 26.21 C ATOM 1107 C LYS B 45 -5.055 0.963 2.588 1.00 24.65 C ATOM 1108 O LYS B 45 -5.289 -0.189 2.895 1.00 26.13 O ATOM 1109 CB LYS B 45 -6.372 2.698 3.722 1.00 29.82 C ATOM 1110 CG LYS B 45 -5.231 3.657 3.985 1.00 33.93 C ATOM 1111 CD LYS B 45 -5.158 4.023 5.452 1.00 39.85 C ATOM 1112 CE LYS B 45 -3.844 4.685 5.856 1.00 42.50 C ATOM 1113 NZ LYS B 45 -3.658 5.989 5.202 1.00 45.80 N ATOM 1114 N MET B 46 -3.835 1.429 2.379 1.00 23.65 N ATOM 1115 CA MET B 46 -2.657 0.603 2.619 1.00 26.92 C ATOM 1116 C MET B 46 -1.874 1.227 3.731 1.00 27.51 C ATOM 1117 O MET B 46 -1.735 2.444 3.750 1.00 29.00 O ATOM 1118 CB MET B 46 -1.645 0.633 1.481 1.00 29.16 C ATOM 1119 CG MET B 46 -2.139 0.259 0.103 1.00 33.78 C ATOM 1120 SD MET B 46 -2.452 -1.486 -0.134 1.00 36.74 S ATOM 1121 CE MET B 46 -0.812 -2.077 0.291 1.00 34.15 C ATOM 1122 N ILE B 47 -1.333 0.398 4.632 1.00 25.30 N ATOM 1123 CA ILE B 47 -0.407 0.874 5.666 1.00 23.00 C ATOM 1124 C ILE B 47 0.811 -0.001 5.665 1.00 19.74 C ATOM 1125 O ILE B 47 0.736 -1.097 5.157 1.00 19.26 O ATOM 1126 CB ILE B 47 -1.061 0.804 7.060 1.00 23.86 C ATOM 1127 CG1 ILE B 47 -1.597 -0.577 7.396 1.00 22.97 C ATOM 1128 CG2 ILE B 47 -2.176 1.824 7.194 1.00 22.94 C ATOM 1129 CD1 ILE B 47 -2.121 -0.614 8.826 1.00 25.36 C ATOM 1130 N GLY B 48 1.919 0.472 6.225 1.00 18.78 N ATOM 1131 CA GLY B 48 3.106 -0.371 6.222 1.00 18.33 C ATOM 1132 C GLY B 48 3.894 -0.291 7.486 1.00 18.04 C ATOM 1133 O GLY B 48 3.727 0.619 8.286 1.00 17.16 O ATOM 1134 N GLY B 49 4.773 -1.246 7.641 1.00 15.77 N ATOM 1135 CA GLY B 49 5.546 -1.301 8.850 1.00 18.59 C ATOM 1136 C GLY B 49 6.610 -2.288 8.554 1.00 21.05 C ATOM 1137 O GLY B 49 6.918 -2.526 7.399 1.00 22.93 O ATOM 1138 N ILE B 50 7.163 -2.869 9.598 1.00 21.18 N ATOM 1139 CA ILE B 50 8.151 -3.935 9.420 1.00 25.03 C ATOM 1140 C ILE B 50 7.479 -5.062 8.687 1.00 24.44 C ATOM 1141 O ILE B 50 6.358 -5.469 9.003 1.00 25.07 O ATOM 1142 CB ILE B 50 8.557 -4.426 10.806 1.00 26.95 C ATOM 1143 CG1 ILE B 50 9.505 -3.479 11.524 1.00 29.69 C ATOM 1144 CG2 ILE B 50 9.097 -5.856 10.855 1.00 28.12 C ATOM 1145 CD1 ILE B 50 10.978 -3.472 11.110 1.00 31.20 C ATOM 1146 N GLY B 51 8.188 -5.495 7.669 1.00 24.35 N ATOM 1147 CA GLY B 51 7.626 -6.616 6.919 1.00 22.94 C ATOM 1148 C GLY B 51 6.806 -6.239 5.721 1.00 22.47 C ATOM 1149 O GLY B 51 6.628 -7.058 4.843 1.00 24.03 O ATOM 1150 N GLY B 52 6.329 -5.012 5.699 1.00 23.32 N ATOM 1151 CA GLY B 52 5.721 -4.574 4.474 1.00 23.62 C ATOM 1152 C GLY B 52 4.388 -3.966 4.708 1.00 23.95 C ATOM 1153 O GLY B 52 4.162 -3.364 5.746 1.00 24.48 O ATOM 1154 N PHE B 53 3.564 -4.083 3.657 1.00 24.24 N ATOM 1155 CA PHE B 53 2.370 -3.252 3.390 1.00 24.28 C ATOM 1156 C PHE B 53 1.161 -4.145 3.375 1.00 24.44 C ATOM 1157 O PHE B 53 1.188 -5.220 2.788 1.00 27.24 O ATOM 1158 CB PHE B 53 2.435 -2.498 2.007 1.00 21.51 C ATOM 1159 CG PHE B 53 3.313 -1.277 2.078 1.00 21.71 C ATOM 1160 CD1 PHE B 53 4.685 -1.401 1.972 1.00 22.77 C ATOM 1161 CD2 PHE B 53 2.757 -0.047 2.382 1.00 21.12 C ATOM 1162 CE1 PHE B 53 5.526 -0.323 2.204 1.00 23.94 C ATOM 1163 CE2 PHE B 53 3.595 1.034 2.598 1.00 23.49 C ATOM 1164 CZ PHE B 53 4.985 0.905 2.520 1.00 23.33 C ATOM 1165 N ILE B 54 0.135 -3.680 4.070 1.00 23.03 N ATOM 1166 CA ILE B 54 -1.112 -4.402 4.167 1.00 22.31 C ATOM 1167 C ILE B 54 -2.228 -3.457 3.801 1.00 24.13 C ATOM 1168 O ILE B 54 -2.111 -2.249 3.911 1.00 21.35 O ATOM 1169 CB ILE B 54 -1.332 -4.990 5.589 1.00 21.08 C ATOM 1170 CG1 ILE B 54 -1.414 -3.987 6.710 1.00 20.81 C ATOM 1171 CG2 ILE B 54 -0.252 -6.001 5.938 1.00 22.20 C ATOM 1172 CD1 ILE B 54 -2.143 -4.518 7.952 1.00 19.63 C ATOM 1173 N LYS B 55 -3.303 -4.057 3.362 1.00 26.00 N ATOM 1174 CA LYS B 55 -4.490 -3.305 3.059 1.00 28.56 C ATOM 1175 C LYS B 55 -5.446 -3.429 4.220 1.00 25.82 C ATOM 1176 O LYS B 55 -5.514 -4.465 4.874 1.00 25.81 O ATOM 1177 CB LYS B 55 -5.009 -3.890 1.754 1.00 34.67 C ATOM 1178 CG LYS B 55 -6.149 -3.104 1.096 1.00 43.79 C ATOM 1179 CD LYS B 55 -6.473 -3.684 -0.274 1.00 49.05 C ATOM 1180 CE LYS B 55 -6.841 -5.157 -0.185 1.00 51.76 C ATOM 1181 NZ LYS B 55 -6.699 -5.790 -1.497 1.00 53.54 N ATOM 1182 N VAL B 56 -6.146 -2.341 4.492 1.00 23.12 N ATOM 1183 CA VAL B 56 -7.028 -2.206 5.646 1.00 19.98 C ATOM 1184 C VAL B 56 -8.250 -1.459 5.185 1.00 21.39 C ATOM 1185 O VAL B 56 -8.261 -0.900 4.103 1.00 22.40 O ATOM 1186 CB VAL B 56 -6.316 -1.423 6.795 1.00 18.89 C ATOM 1187 CG1 VAL B 56 -5.206 -2.247 7.439 1.00 15.53 C ATOM 1188 CG2 VAL B 56 -5.780 -0.053 6.340 1.00 18.71 C ATOM 1189 N ARG B 57 -9.273 -1.456 6.009 1.00 22.65 N ATOM 1190 CA ARG B 57 -10.445 -0.628 5.758 1.00 23.65 C ATOM 1191 C ARG B 57 -10.398 0.541 6.695 1.00 21.76 C ATOM 1192 O ARG B 57 -10.010 0.386 7.846 1.00 19.06 O ATOM 1193 CB ARG B 57 -11.703 -1.418 6.093 1.00 27.93 C ATOM 1194 CG ARG B 57 -11.730 -2.651 5.207 1.00 33.56 C ATOM 1195 CD ARG B 57 -12.949 -3.561 5.289 1.00 37.23 C ATOM 1196 NE ARG B 57 -12.946 -4.483 6.418 1.00 40.23 N ATOM 1197 CZ ARG B 57 -13.758 -4.232 7.429 1.00 43.52 C ATOM 1198 NH1 ARG B 57 -14.365 -3.045 7.461 1.00 45.35 N ATOM 1199 NH2 ARG B 57 -13.946 -5.170 8.367 1.00 46.92 N ATOM 1200 N GLN B 58 -10.785 1.696 6.190 1.00 19.51 N ATOM 1201 CA GLN B 58 -10.695 2.892 7.028 1.00 20.50 C ATOM 1202 C GLN B 58 -12.070 3.370 7.387 1.00 19.89 C ATOM 1203 O GLN B 58 -12.878 3.621 6.499 1.00 22.52 O ATOM 1204 CB GLN B 58 -9.949 3.960 6.240 1.00 20.31 C ATOM 1205 CG GLN B 58 -9.890 5.305 6.961 1.00 24.11 C ATOM 1206 CD GLN B 58 -9.118 6.307 6.163 1.00 24.54 C ATOM 1207 OE1 GLN B 58 -7.958 6.137 5.877 1.00 29.41 O ATOM 1208 NE2 GLN B 58 -9.742 7.414 5.857 1.00 28.22 N ATOM 1209 N TYR B 59 -12.301 3.504 8.673 1.00 17.61 N ATOM 1210 CA TYR B 59 -13.531 4.116 9.140 1.00 20.83 C ATOM 1211 C TYR B 59 -13.155 5.423 9.786 1.00 23.27 C ATOM 1212 O TYR B 59 -12.271 5.518 10.625 1.00 21.74 O ATOM 1213 CB TYR B 59 -14.173 3.255 10.203 1.00 20.55 C ATOM 1214 CG TYR B 59 -14.698 1.948 9.669 1.00 22.28 C ATOM 1215 CD1 TYR B 59 -13.880 0.822 9.497 1.00 23.66 C ATOM 1216 CD2 TYR B 59 -16.051 1.881 9.391 1.00 23.96 C ATOM 1217 CE1 TYR B 59 -14.419 -0.384 9.055 1.00 23.34 C ATOM 1218 CE2 TYR B 59 -16.591 0.682 8.958 1.00 23.61 C ATOM 1219 CZ TYR B 59 -15.787 -0.441 8.800 1.00 24.54 C ATOM 1220 OH TYR B 59 -16.403 -1.633 8.448 1.00 25.63 O ATOM 1221 N ASP B 60 -13.834 6.449 9.346 1.00 27.26 N ATOM 1222 CA ASP B 60 -13.638 7.790 9.892 1.00 29.74 C ATOM 1223 C ASP B 60 -14.646 8.069 10.976 1.00 30.06 C ATOM 1224 O ASP B 60 -15.741 7.517 10.979 1.00 29.06 O ATOM 1225 CB ASP B 60 -13.860 8.832 8.800 1.00 29.21 C ATOM 1226 CG ASP B 60 -12.750 8.812 7.788 1.00 30.48 C ATOM 1227 OD1 ASP B 60 -11.624 8.468 8.151 1.00 28.47 O ATOM 1228 OD2 ASP B 60 -13.014 9.172 6.640 1.00 33.26 O ATOM 1229 N GLN B 61 -14.219 8.974 11.859 1.00 30.84 N ATOM 1230 CA GLN B 61 -15.008 9.547 12.948 1.00 35.22 C ATOM 1231 C GLN B 61 -15.721 8.520 13.855 1.00 33.82 C ATOM 1232 O GLN B 61 -16.911 8.597 14.140 1.00 33.05 O ATOM 1233 CB GLN B 61 -15.916 10.680 12.373 1.00 38.68 C ATOM 1234 CG GLN B 61 -16.096 11.871 13.330 1.00 45.37 C ATOM 1235 CD GLN B 61 -17.230 12.829 12.935 1.00 49.32 C ATOM 1236 OE1 GLN B 61 -17.048 14.023 12.758 1.00 49.43 O ATOM 1237 NE2 GLN B 61 -18.435 12.296 12.830 1.00 52.73 N ATOM 1238 N ILE B 62 -14.926 7.555 14.314 1.00 31.94 N ATOM 1239 CA ILE B 62 -15.416 6.503 15.201 1.00 28.54 C ATOM 1240 C ILE B 62 -15.089 6.897 16.602 1.00 26.26 C ATOM 1241 O ILE B 62 -14.002 7.385 16.890 1.00 26.24 O ATOM 1242 CB ILE B 62 -14.734 5.167 14.815 1.00 28.72 C ATOM 1243 CG1 ILE B 62 -15.098 4.680 13.410 1.00 30.76 C ATOM 1244 CG2 ILE B 62 -15.021 4.043 15.784 1.00 27.75 C ATOM 1245 CD1 ILE B 62 -16.584 4.289 13.148 1.00 31.44 C ATOM 1246 N LEU B 63 -16.088 6.692 17.439 1.00 24.64 N ATOM 1247 CA LEU B 63 -15.914 6.963 18.860 1.00 27.41 C ATOM 1248 C LEU B 63 -15.395 5.729 19.538 1.00 25.61 C ATOM 1249 O LEU B 63 -15.926 4.646 19.358 1.00 26.85 O ATOM 1250 CB LEU B 63 -17.262 7.424 19.397 1.00 29.70 C ATOM 1251 CG LEU B 63 -17.515 7.824 20.853 1.00 34.11 C ATOM 1252 CD1 LEU B 63 -17.984 6.637 21.673 1.00 34.82 C ATOM 1253 CD2 LEU B 63 -16.330 8.492 21.527 1.00 33.69 C ATOM 1254 N ILE B 64 -14.345 5.909 20.293 1.00 23.24 N ATOM 1255 CA ILE B 64 -13.790 4.805 21.052 1.00 23.10 C ATOM 1256 C ILE B 64 -13.440 5.335 22.428 1.00 23.20 C ATOM 1257 O ILE B 64 -13.139 6.512 22.598 1.00 24.67 O ATOM 1258 CB ILE B 64 -12.594 4.267 20.240 1.00 24.47 C ATOM 1259 CG1 ILE B 64 -11.686 3.269 20.942 1.00 22.20 C ATOM 1260 CG2 ILE B 64 -11.786 5.415 19.620 1.00 25.45 C ATOM 1261 CD1 ILE B 64 -10.699 2.646 19.948 1.00 25.72 C ATOM 1262 N GLU B 65 -13.539 4.458 23.416 1.00 22.21 N ATOM 1263 CA GLU B 65 -13.089 4.857 24.745 1.00 21.63 C ATOM 1264 C GLU B 65 -11.903 4.066 25.220 1.00 22.03 C ATOM 1265 O GLU B 65 -11.961 2.843 25.255 1.00 22.93 O ATOM 1266 CB GLU B 65 -14.123 4.548 25.738 1.00 23.34 C ATOM 1267 CG GLU B 65 -15.259 5.490 25.736 1.00 29.03 C ATOM 1268 CD GLU B 65 -16.092 5.087 26.914 1.00 32.79 C ATOM 1269 OE1 GLU B 65 -15.559 4.620 27.930 1.00 36.09 O ATOM 1270 OE2 GLU B 65 -17.295 5.235 26.788 1.00 35.33 O ATOM 1271 N ILE B 66 -10.853 4.775 25.608 1.00 18.70 N ATOM 1272 CA ILE B 66 -9.603 4.164 26.039 1.00 18.05 C ATOM 1273 C ILE B 66 -9.469 4.466 27.500 1.00 21.22 C ATOM 1274 O ILE B 66 -9.210 5.600 27.882 1.00 18.66 O ATOM 1275 CB ILE B 66 -8.434 4.778 25.236 1.00 16.17 C ATOM 1276 CG1 ILE B 66 -8.747 4.599 23.762 1.00 15.83 C ATOM 1277 CG2 ILE B 66 -7.093 4.120 25.584 1.00 14.00 C ATOM 1278 CD1 ILE B 66 -8.028 5.549 22.835 1.00 19.83 C ATOM 1279 N CYS B 67 -9.731 3.441 28.306 1.00 24.30 N ATOM 1280 CA CYS B 67 -9.783 3.618 29.763 1.00 30.10 C ATOM 1281 C CYS B 67 -10.720 4.744 30.191 1.00 30.39 C ATOM 1282 O CYS B 67 -10.329 5.684 30.876 1.00 30.05 O ATOM 1283 CB CYS B 67 -8.376 3.859 30.346 1.00 32.09 C ATOM 1284 SG CYS B 67 -7.224 2.492 30.094 1.00 39.82 S ATOM 1285 N GLY B 68 -11.947 4.649 29.689 1.00 30.30 N ATOM 1286 CA GLY B 68 -12.906 5.721 29.945 1.00 33.32 C ATOM 1287 C GLY B 68 -12.605 7.131 29.389 1.00 34.81 C ATOM 1288 O GLY B 68 -13.289 8.079 29.748 1.00 36.70 O ATOM 1289 N HIS B 69 -11.590 7.278 28.507 1.00 31.25 N ATOM 1290 CA HIS B 69 -11.354 8.585 27.854 1.00 27.73 C ATOM 1291 C HIS B 69 -11.825 8.486 26.439 1.00 26.41 C ATOM 1292 O HIS B 69 -11.413 7.577 25.748 1.00 27.85 O ATOM 1293 CB HIS B 69 -9.876 8.905 27.808 1.00 26.81 C ATOM 1294 CG HIS B 69 -9.327 9.175 29.191 1.00 28.31 C ATOM 1295 ND1 HIS B 69 -9.182 8.259 30.164 1.00 30.55 N ATOM 1296 CD2 HIS B 69 -8.880 10.397 29.684 1.00 29.24 C ATOM 1297 CE1 HIS B 69 -8.648 8.881 31.255 1.00 28.38 C ATOM 1298 NE2 HIS B 69 -8.464 10.198 30.952 1.00 29.51 N ATOM 1299 N LYS B 70 -12.722 9.370 26.034 1.00 27.18 N ATOM 1300 CA LYS B 70 -13.218 9.304 24.643 1.00 29.44 C ATOM 1301 C LYS B 70 -12.275 9.928 23.640 1.00 27.86 C ATOM 1302 O LYS B 70 -11.539 10.871 23.916 1.00 25.97 O ATOM 1303 CB LYS B 70 -14.551 10.009 24.501 1.00 32.51 C ATOM 1304 CG LYS B 70 -15.547 9.377 25.430 1.00 37.60 C ATOM 1305 CD LYS B 70 -16.652 10.328 25.838 1.00 42.99 C ATOM 1306 CE LYS B 70 -17.368 9.829 27.093 1.00 47.50 C ATOM 1307 NZ LYS B 70 -17.993 8.514 26.837 1.00 49.16 N ATOM 1308 N ALA B 71 -12.351 9.340 22.472 1.00 25.11 N ATOM 1309 CA ALA B 71 -11.595 9.778 21.324 1.00 23.01 C ATOM 1310 C ALA B 71 -12.566 9.534 20.218 1.00 21.35 C ATOM 1311 O ALA B 71 -13.349 8.601 20.303 1.00 23.92 O ATOM 1312 CB ALA B 71 -10.360 8.915 21.169 1.00 20.62 C ATOM 1313 N ILE B 72 -12.568 10.403 19.231 1.00 20.33 N ATOM 1314 CA ILE B 72 -13.387 10.225 18.028 1.00 17.91 C ATOM 1315 C ILE B 72 -12.493 10.440 16.821 1.00 18.73 C ATOM 1316 O ILE B 72 -11.973 11.530 16.587 1.00 21.00 O ATOM 1317 CB ILE B 72 -14.573 11.198 17.994 1.00 18.48 C ATOM 1318 CG1 ILE B 72 -15.436 11.184 19.242 1.00 15.96 C ATOM 1319 CG2 ILE B 72 -15.453 10.924 16.765 1.00 20.40 C ATOM 1320 CD1 ILE B 72 -16.597 12.179 19.149 1.00 16.95 C ATOM 1321 N GLY B 73 -12.257 9.394 16.066 1.00 16.81 N ATOM 1322 CA GLY B 73 -11.168 9.532 15.107 1.00 15.82 C ATOM 1323 C GLY B 73 -11.187 8.386 14.145 1.00 17.45 C ATOM 1324 O GLY B 73 -12.101 7.581 14.169 1.00 18.41 O ATOM 1325 N THR B 74 -10.189 8.370 13.286 1.00 17.58 N ATOM 1326 CA THR B 74 -10.080 7.329 12.270 1.00 18.83 C ATOM 1327 C THR B 74 -9.571 6.005 12.848 1.00 18.47 C ATOM 1328 O THR B 74 -8.601 5.941 13.602 1.00 16.72 O ATOM 1329 CB THR B 74 -9.141 7.885 11.162 1.00 18.88 C ATOM 1330 OG1 THR B 74 -9.767 8.986 10.492 1.00 20.29 O ATOM 1331 CG2 THR B 74 -8.720 6.838 10.126 1.00 19.15 C ATOM 1332 N VAL B 75 -10.253 4.955 12.449 1.00 17.87 N ATOM 1333 CA VAL B 75 -9.881 3.632 12.920 1.00 19.19 C ATOM 1334 C VAL B 75 -9.713 2.763 11.674 1.00 19.72 C ATOM 1335 O VAL B 75 -10.554 2.746 10.783 1.00 19.60 O ATOM 1336 CB VAL B 75 -11.015 3.201 13.905 1.00 20.43 C ATOM 1337 CG1 VAL B 75 -11.152 1.704 14.066 1.00 22.42 C ATOM 1338 CG2 VAL B 75 -10.779 3.784 15.305 1.00 18.31 C ATOM 1339 N LEU B 76 -8.564 2.099 11.592 1.00 19.49 N ATOM 1340 CA LEU B 76 -8.324 1.163 10.487 1.00 19.46 C ATOM 1341 C LEU B 76 -8.494 -0.289 10.994 1.00 20.18 C ATOM 1342 O LEU B 76 -8.054 -0.624 12.085 1.00 18.73 O ATOM 1343 CB LEU B 76 -6.909 1.349 9.952 1.00 15.52 C ATOM 1344 CG LEU B 76 -6.373 2.748 9.732 1.00 14.56 C ATOM 1345 CD1 LEU B 76 -4.962 2.619 9.295 1.00 14.10 C ATOM 1346 CD2 LEU B 76 -7.054 3.450 8.591 1.00 16.24 C ATOM 1347 N VAL B 77 -9.169 -1.124 10.201 1.00 21.09 N ATOM 1348 CA VAL B 77 -9.465 -2.529 10.539 1.00 22.31 C ATOM 1349 C VAL B 77 -8.817 -3.404 9.478 1.00 22.54 C ATOM 1350 O VAL B 77 -8.971 -3.143 8.282 1.00 24.21 O ATOM 1351 CB VAL B 77 -10.990 -2.723 10.549 1.00 20.38 C ATOM 1352 CG1 VAL B 77 -11.357 -4.184 10.703 1.00 21.22 C ATOM 1353 CG2 VAL B 77 -11.593 -1.958 11.715 1.00 20.51 C ATOM 1354 N GLY B 78 -8.051 -4.401 9.927 1.00 21.68 N ATOM 1355 CA GLY B 78 -7.196 -5.136 9.003 1.00 20.97 C ATOM 1356 C GLY B 78 -6.504 -6.271 9.691 1.00 22.88 C ATOM 1357 O GLY B 78 -6.701 -6.505 10.879 1.00 23.48 O ATOM 1358 N PRO B 79 -5.682 -6.981 8.913 1.00 24.01 N ATOM 1359 CA PRO B 79 -4.988 -8.195 9.420 1.00 23.39 C ATOM 1360 C PRO B 79 -3.760 -7.891 10.281 1.00 22.04 C ATOM 1361 O PRO B 79 -2.628 -8.127 9.894 1.00 21.95 O ATOM 1362 CB PRO B 79 -4.657 -8.900 8.093 1.00 23.03 C ATOM 1363 CG PRO B 79 -4.387 -7.766 7.106 1.00 24.43 C ATOM 1364 CD PRO B 79 -5.404 -6.702 7.499 1.00 23.76 C ATOM 1365 N THR B 80 -4.013 -7.343 11.461 1.00 22.66 N ATOM 1366 CA THR B 80 -2.923 -6.951 12.350 1.00 20.81 C ATOM 1367 C THR B 80 -2.590 -8.024 13.368 1.00 19.90 C ATOM 1368 O THR B 80 -3.466 -8.685 13.888 1.00 21.88 O ATOM 1369 CB THR B 80 -3.317 -5.586 13.016 1.00 20.34 C ATOM 1370 OG1 THR B 80 -2.229 -5.098 13.823 1.00 21.47 O ATOM 1371 CG2 THR B 80 -4.603 -5.623 13.802 1.00 16.28 C ATOM 1372 N PRO B 81 -1.308 -8.177 13.663 1.00 20.49 N ATOM 1373 CA PRO B 81 -0.896 -9.040 14.769 1.00 21.71 C ATOM 1374 C PRO B 81 -1.435 -8.667 16.151 1.00 25.04 C ATOM 1375 O PRO B 81 -1.631 -9.545 16.987 1.00 26.36 O ATOM 1376 CB PRO B 81 0.627 -8.940 14.707 1.00 21.24 C ATOM 1377 CG PRO B 81 0.941 -7.625 14.022 1.00 22.59 C ATOM 1378 CD PRO B 81 -0.168 -7.550 13.003 1.00 21.49 C ATOM 1379 N VAL B 82 -1.652 -7.372 16.370 1.00 25.42 N ATOM 1380 CA VAL B 82 -2.118 -6.853 17.663 1.00 24.86 C ATOM 1381 C VAL B 82 -3.017 -5.654 17.403 1.00 21.86 C ATOM 1382 O VAL B 82 -2.839 -4.954 16.425 1.00 19.24 O ATOM 1383 CB VAL B 82 -0.863 -6.496 18.549 1.00 28.24 C ATOM 1384 CG1 VAL B 82 0.096 -5.506 17.912 1.00 29.09 C ATOM 1385 CG2 VAL B 82 -1.228 -5.923 19.911 1.00 30.26 C ATOM 1386 N ASN B 83 -3.987 -5.420 18.272 1.00 20.65 N ATOM 1387 CA ASN B 83 -4.711 -4.145 18.230 1.00 20.12 C ATOM 1388 C ASN B 83 -3.853 -3.003 18.751 1.00 20.50 C ATOM 1389 O ASN B 83 -3.398 -3.059 19.885 1.00 21.11 O ATOM 1390 CB ASN B 83 -5.935 -4.232 19.120 1.00 19.47 C ATOM 1391 CG ASN B 83 -7.002 -5.158 18.585 1.00 19.45 C ATOM 1392 OD1 ASN B 83 -7.102 -5.418 17.390 1.00 21.01 O ATOM 1393 ND2 ASN B 83 -7.796 -5.674 19.510 1.00 15.91 N ATOM 1394 N ILE B 84 -3.626 -1.997 17.906 1.00 16.39 N ATOM 1395 CA ILE B 84 -2.725 -0.866 18.127 1.00 16.62 C ATOM 1396 C ILE B 84 -3.564 0.372 18.273 1.00 17.62 C ATOM 1397 O ILE B 84 -4.370 0.661 17.400 1.00 15.63 O ATOM 1398 CB ILE B 84 -1.916 -0.773 16.843 1.00 15.86 C ATOM 1399 CG1 ILE B 84 -0.885 -1.855 16.805 1.00 18.42 C ATOM 1400 CG2 ILE B 84 -1.202 0.535 16.631 1.00 17.34 C ATOM 1401 CD1 ILE B 84 -0.336 -1.953 15.379 1.00 20.48 C ATOM 1402 N ILE B 85 -3.362 1.097 19.366 1.00 17.04 N ATOM 1403 CA ILE B 85 -3.860 2.478 19.415 1.00 15.71 C ATOM 1404 C ILE B 85 -2.715 3.444 19.045 1.00 14.95 C ATOM 1405 O ILE B 85 -1.688 3.437 19.708 1.00 15.68 O ATOM 1406 CB ILE B 85 -4.361 2.785 20.834 1.00 15.43 C ATOM 1407 CG1 ILE B 85 -5.394 1.819 21.407 1.00 15.66 C ATOM 1408 CG2 ILE B 85 -4.909 4.214 20.890 1.00 15.38 C ATOM 1409 CD1 ILE B 85 -6.738 1.815 20.643 1.00 16.04 C ATOM 1410 N GLY B 86 -2.872 4.222 17.970 1.00 13.49 N ATOM 1411 CA GLY B 86 -1.707 4.961 17.500 1.00 13.35 C ATOM 1412 C GLY B 86 -1.793 6.394 17.902 1.00 12.55 C ATOM 1413 O GLY B 86 -2.729 6.814 18.558 1.00 11.11 O ATOM 1414 N ARG B 87 -0.818 7.163 17.464 1.00 12.07 N ATOM 1415 CA ARG B 87 -0.760 8.574 17.843 1.00 12.62 C ATOM 1416 C ARG B 87 -1.921 9.442 17.469 1.00 12.68 C ATOM 1417 O ARG B 87 -2.183 10.427 18.141 1.00 15.90 O ATOM 1418 CB ARG B 87 0.478 9.204 17.317 1.00 13.31 C ATOM 1419 CG ARG B 87 1.759 8.657 17.907 1.00 12.39 C ATOM 1420 CD ARG B 87 2.917 9.507 17.437 1.00 13.59 C ATOM 1421 NE ARG B 87 3.090 9.433 15.988 1.00 16.49 N ATOM 1422 CZ ARG B 87 2.640 10.346 15.127 1.00 20.44 C ATOM 1423 NH1 ARG B 87 2.067 11.484 15.558 1.00 20.24 N ATOM 1424 NH2 ARG B 87 2.743 10.094 13.830 1.00 18.79 N ATOM 1425 N ASN B 88 -2.657 9.047 16.444 1.00 10.41 N ATOM 1426 CA ASN B 88 -3.871 9.778 16.136 1.00 10.59 C ATOM 1427 C ASN B 88 -4.877 9.797 17.256 1.00 13.31 C ATOM 1428 O ASN B 88 -5.602 10.770 17.389 1.00 14.27 O ATOM 1429 CB ASN B 88 -4.566 9.298 14.840 1.00 11.53 C ATOM 1430 CG ASN B 88 -5.260 7.946 14.970 1.00 13.54 C ATOM 1431 OD1 ASN B 88 -4.671 6.980 15.418 1.00 15.61 O ATOM 1432 ND2 ASN B 88 -6.527 7.900 14.623 1.00 12.46 N ATOM 1433 N LEU B 89 -4.937 8.743 18.061 1.00 14.19 N ATOM 1434 CA LEU B 89 -5.928 8.756 19.163 1.00 14.27 C ATOM 1435 C LEU B 89 -5.262 9.012 20.514 1.00 13.77 C ATOM 1436 O LEU B 89 -5.880 9.469 21.461 1.00 17.34 O ATOM 1437 CB LEU B 89 -6.738 7.463 19.182 1.00 12.65 C ATOM 1438 CG LEU B 89 -7.592 7.180 17.965 1.00 13.94 C ATOM 1439 CD1 LEU B 89 -8.296 5.856 18.104 1.00 14.66 C ATOM 1440 CD2 LEU B 89 -8.644 8.267 17.820 1.00 14.41 C ATOM 1441 N LEU B 90 -3.961 8.757 20.575 1.00 13.49 N ATOM 1442 CA LEU B 90 -3.214 9.034 21.805 1.00 13.84 C ATOM 1443 C LEU B 90 -3.104 10.525 22.126 1.00 15.77 C ATOM 1444 O LEU B 90 -3.198 10.909 23.283 1.00 15.12 O ATOM 1445 CB LEU B 90 -1.833 8.391 21.723 1.00 12.50 C ATOM 1446 CG LEU B 90 -1.703 6.868 21.746 1.00 11.14 C ATOM 1447 CD1 LEU B 90 -0.261 6.507 21.453 1.00 8.03 C ATOM 1448 CD2 LEU B 90 -2.218 6.263 23.053 1.00 11.33 C ATOM 1449 N THR B 91 -2.961 11.360 21.090 1.00 12.79 N ATOM 1450 CA THR B 91 -3.030 12.815 21.299 1.00 13.94 C ATOM 1451 C THR B 91 -4.350 13.358 21.842 1.00 13.33 C ATOM 1452 O THR B 91 -4.342 14.278 22.629 1.00 13.36 O ATOM 1453 CB THR B 91 -2.698 13.529 19.980 1.00 14.84 C ATOM 1454 OG1 THR B 91 -3.568 13.062 18.949 1.00 16.72 O ATOM 1455 CG2 THR B 91 -1.272 13.304 19.547 1.00 10.49 C ATOM 1456 N GLN B 92 -5.473 12.752 21.432 1.00 15.43 N ATOM 1457 CA GLN B 92 -6.839 13.141 21.844 1.00 15.90 C ATOM 1458 C GLN B 92 -7.120 12.921 23.306 1.00 18.10 C ATOM 1459 O GLN B 92 -7.777 13.723 23.949 1.00 19.75 O ATOM 1460 CB GLN B 92 -7.962 12.379 21.109 1.00 17.04 C ATOM 1461 CG GLN B 92 -7.957 12.451 19.579 1.00 18.07 C ATOM 1462 CD GLN B 92 -9.343 12.269 18.979 1.00 18.23 C ATOM 1463 OE1 GLN B 92 -10.357 12.206 19.652 1.00 20.09 O ATOM 1464 NE2 GLN B 92 -9.382 12.199 17.659 1.00 16.66 N ATOM 1465 N ILE B 93 -6.567 11.805 23.799 1.00 18.33 N ATOM 1466 CA ILE B 93 -6.579 11.485 25.228 1.00 18.82 C ATOM 1467 C ILE B 93 -5.405 12.113 26.008 1.00 20.38 C ATOM 1468 O ILE B 93 -5.225 11.845 27.187 1.00 22.94 O ATOM 1469 CB ILE B 93 -6.644 9.939 25.477 1.00 18.85 C ATOM 1470 CG1 ILE B 93 -5.310 9.152 25.280 1.00 18.39 C ATOM 1471 CG2 ILE B 93 -7.790 9.364 24.645 1.00 16.59 C ATOM 1472 CD1 ILE B 93 -5.323 7.642 25.601 1.00 19.60 C ATOM 1473 N GLY B 94 -4.619 12.956 25.345 1.00 18.68 N ATOM 1474 CA GLY B 94 -3.564 13.686 26.046 1.00 19.37 C ATOM 1475 C GLY B 94 -2.427 12.825 26.567 1.00 21.79 C ATOM 1476 O GLY B 94 -1.986 12.954 27.696 1.00 21.47 O ATOM 1477 N CYS B 95 -1.951 11.933 25.715 1.00 20.73 N ATOM 1478 CA CYS B 95 -0.944 11.002 26.193 1.00 20.03 C ATOM 1479 C CYS B 95 0.425 11.542 25.854 1.00 19.39 C ATOM 1480 O CYS B 95 0.555 12.123 24.788 1.00 21.68 O ATOM 1481 CB CYS B 95 -1.294 9.689 25.492 1.00 21.54 C ATOM 1482 SG CYS B 95 -0.345 8.275 26.048 1.00 24.61 S ATOM 1483 N THR B 96 1.416 11.402 26.761 1.00 18.54 N ATOM 1484 CA THR B 96 2.823 11.813 26.543 1.00 19.06 C ATOM 1485 C THR B 96 3.800 10.743 27.001 1.00 18.09 C ATOM 1486 O THR B 96 3.465 9.901 27.819 1.00 19.11 O ATOM 1487 CB THR B 96 3.151 13.145 27.294 1.00 20.60 C ATOM 1488 OG1 THR B 96 2.807 13.077 28.691 1.00 19.86 O ATOM 1489 CG2 THR B 96 2.454 14.352 26.658 1.00 20.24 C ATOM 1490 N LEU B 97 4.998 10.826 26.464 1.00 18.58 N ATOM 1491 CA LEU B 97 6.088 10.019 26.947 1.00 19.35 C ATOM 1492 C LEU B 97 6.889 10.833 27.896 1.00 20.50 C ATOM 1493 O LEU B 97 7.239 11.973 27.621 1.00 20.76 O ATOM 1494 CB LEU B 97 6.999 9.700 25.793 1.00 22.42 C ATOM 1495 CG LEU B 97 6.572 8.650 24.780 1.00 25.75 C ATOM 1496 CD1 LEU B 97 7.444 8.707 23.542 1.00 26.48 C ATOM 1497 CD2 LEU B 97 6.710 7.265 25.363 1.00 26.38 C ATOM 1498 N ASN B 98 7.178 10.233 29.023 1.00 22.28 N ATOM 1499 CA ASN B 98 7.913 10.962 30.048 1.00 23.25 C ATOM 1500 C ASN B 98 9.075 10.182 30.552 1.00 23.02 C ATOM 1501 O ASN B 98 8.954 9.031 30.892 1.00 24.96 O ATOM 1502 CB ASN B 98 6.979 11.225 31.218 1.00 24.06 C ATOM 1503 CG ASN B 98 5.849 12.137 30.789 1.00 25.14 C ATOM 1504 OD1 ASN B 98 4.896 11.739 30.140 1.00 27.00 O ATOM 1505 ND2 ASN B 98 5.986 13.399 31.143 1.00 27.14 N ATOM 1506 N PHE B 99 10.208 10.799 30.635 1.00 25.09 N ATOM 1507 CA PHE B 99 11.312 10.223 31.394 1.00 30.73 C ATOM 1508 C PHE B 99 12.231 11.333 31.898 1.00 35.44 C ATOM 1509 O PHE B 99 11.849 12.520 31.788 1.00 39.39 O ATOM 1510 CB PHE B 99 12.086 9.185 30.583 1.00 30.53 C ATOM 1511 CG PHE B 99 12.768 9.717 29.345 1.00 30.41 C ATOM 1512 CD1 PHE B 99 12.063 9.814 28.147 1.00 31.21 C ATOM 1513 CD2 PHE B 99 14.108 10.079 29.399 1.00 29.79 C ATOM 1514 CE1 PHE B 99 12.699 10.277 27.003 1.00 30.39 C ATOM 1515 CE2 PHE B 99 14.736 10.545 28.248 1.00 29.73 C ATOM 1516 CZ PHE B 99 14.036 10.646 27.049 1.00 29.51 C ATOM 1517 OXT PHE B 99 13.359 11.073 32.339 1.00 36.71 O TER 1518 PHE B 99 HETATM 1519 C1 KNI B 900 6.848 1.181 6.159 1.00 31.81 C HETATM 1520 C2 KNI B 900 6.303 2.017 7.116 1.00 31.46 C HETATM 1521 C3 KNI B 900 6.886 3.273 7.363 1.00 30.02 C HETATM 1522 C4 KNI B 900 7.991 3.592 6.613 1.00 31.19 C HETATM 1523 C5 KNI B 900 8.468 2.649 5.645 1.00 31.22 C HETATM 1524 C6 KNI B 900 6.352 4.170 8.347 1.00 28.81 C HETATM 1525 C7 KNI B 900 7.000 5.388 8.521 1.00 29.66 C HETATM 1526 C8 KNI B 900 8.109 5.715 7.774 1.00 32.04 C HETATM 1527 C9 KNI B 900 8.629 4.846 6.816 1.00 32.83 C HETATM 1528 C10 KNI B 900 5.140 4.375 10.352 1.00 22.94 C HETATM 1529 C11 KNI B 900 4.067 3.683 11.106 1.00 20.49 C HETATM 1530 N1 KNI B 900 7.907 1.459 5.427 1.00 32.44 N HETATM 1531 O1 KNI B 900 5.235 3.791 9.082 1.00 25.21 O HETATM 1532 O3 KNI B 900 3.327 4.297 11.852 1.00 22.09 O HETATM 1533 N2 KNI B 900 3.955 2.384 10.893 1.00 21.41 N HETATM 1534 C26 KNI B 900 3.028 1.603 11.696 1.00 22.03 C HETATM 1535 C12 KNI B 900 1.944 1.001 10.835 1.00 24.82 C HETATM 1536 S1 KNI B 900 0.668 0.435 11.993 1.00 31.66 S HETATM 1537 C27 KNI B 900 -0.158 2.056 12.160 1.00 28.64 C HETATM 1538 C13 KNI B 900 3.783 0.542 12.457 1.00 19.38 C HETATM 1539 O6 KNI B 900 3.758 -0.629 12.111 1.00 19.61 O HETATM 1540 C17 KNI B 900 5.339 -1.386 16.330 1.00 19.01 C HETATM 1541 N3 KNI B 900 4.496 0.982 13.492 1.00 17.23 N HETATM 1542 O4 KNI B 900 6.324 -1.234 17.045 1.00 17.77 O HETATM 1543 C15 KNI B 900 4.705 -0.180 15.642 1.00 17.64 C HETATM 1544 C28 KNI B 900 7.372 0.900 12.976 1.00 19.72 C HETATM 1545 C16 KNI B 900 6.775 0.654 14.347 1.00 17.12 C HETATM 1546 C31 KNI B 900 8.465 1.319 10.446 1.00 20.30 C HETATM 1547 C14 KNI B 900 5.350 0.082 14.274 1.00 18.12 C HETATM 1548 O2 KNI B 900 4.949 0.934 16.427 1.00 17.78 O HETATM 1549 C29 KNI B 900 7.401 2.166 12.426 1.00 20.68 C HETATM 1550 C33 KNI B 900 7.899 -0.146 12.245 1.00 20.35 C HETATM 1551 C30 KNI B 900 7.949 2.368 11.171 1.00 21.38 C HETATM 1552 C32 KNI B 900 8.437 0.066 10.993 1.00 20.29 C HETATM 1553 N4 KNI B 900 4.742 -2.565 16.064 1.00 20.71 N HETATM 1554 C20 KNI B 900 3.544 -2.664 15.224 1.00 20.81 C HETATM 1555 C18 KNI B 900 5.373 -3.819 16.506 1.00 19.84 C HETATM 1556 C19 KNI B 900 4.427 -4.993 16.258 1.00 18.96 C HETATM 1557 S2 KNI B 900 3.263 -4.440 14.973 1.00 25.22 S HETATM 1558 C21 KNI B 900 6.653 -3.979 15.741 1.00 19.96 C HETATM 1559 O5 KNI B 900 6.746 -3.574 14.588 1.00 21.99 O HETATM 1560 N5 KNI B 900 7.637 -4.575 16.403 1.00 16.49 N HETATM 1561 C22 KNI B 900 9.013 -4.639 15.892 1.00 17.46 C HETATM 1562 C23 KNI B 900 9.556 -3.249 15.542 1.00 17.61 C HETATM 1563 C24 KNI B 900 9.097 -5.567 14.678 1.00 18.08 C HETATM 1564 C25 KNI B 900 9.880 -5.183 17.021 1.00 17.58 C HETATM 1565 H1 KNI B 900 6.383 0.216 6.001 1.00 15.00 H HETATM 1566 H2 KNI B 900 5.462 1.763 7.709 1.00 15.00 H HETATM 1567 H5 KNI B 900 9.336 2.914 5.059 1.00 15.00 H HETATM 1568 H7 KNI B 900 6.644 6.089 9.258 1.00 15.00 H HETATM 1569 H8 KNI B 900 8.607 6.660 7.934 1.00 15.00 H HETATM 1570 H9 KNI B 900 9.509 5.125 6.251 1.00 15.00 H HETATM 1571 H101 KNI B 900 4.908 5.440 10.280 1.00 15.00 H HETATM 1572 H102 KNI B 900 6.065 4.272 10.920 1.00 15.00 H HETATM 1573 HN2 KNI B 900 4.542 1.915 10.237 1.00 15.00 H HETATM 1574 H26 KNI B 900 2.537 2.226 12.444 1.00 15.00 H HETATM 1575 H121 KNI B 900 2.302 0.156 10.249 1.00 15.00 H HETATM 1576 H122 KNI B 900 1.512 1.728 10.147 1.00 15.00 H HETATM 1577 H271 KNI B 900 -0.988 1.969 12.855 1.00 15.00 H HETATM 1578 H272 KNI B 900 -0.541 2.377 11.191 1.00 15.00 H HETATM 1579 H273 KNI B 900 0.538 2.811 12.523 1.00 15.00 H HETATM 1580 HN3 KNI B 900 4.476 1.951 13.750 1.00 15.00 H HETATM 1581 H15 KNI B 900 3.620 -0.263 15.574 1.00 15.00 H HETATM 1582 H161 KNI B 900 7.437 -0.007 14.910 1.00 15.00 H HETATM 1583 H162 KNI B 900 6.759 1.590 14.911 1.00 15.00 H HETATM 1584 H31 KNI B 900 8.887 1.478 9.463 1.00 15.00 H HETATM 1585 H14 KNI B 900 5.427 -0.878 13.760 1.00 15.00 H HETATM 1586 HO2 KNI B 900 5.877 0.783 16.664 1.00 15.00 H HETATM 1587 H29 KNI B 900 6.993 3.000 12.984 1.00 15.00 H HETATM 1588 H33 KNI B 900 7.884 -1.138 12.675 1.00 15.00 H HETATM 1589 H30 KNI B 900 7.975 3.365 10.758 1.00 15.00 H HETATM 1590 H32 KNI B 900 8.849 -0.762 10.435 1.00 15.00 H HETATM 1591 H201 KNI B 900 2.687 -2.203 15.712 1.00 15.00 H HETATM 1592 H202 KNI B 900 3.705 -2.186 14.257 1.00 15.00 H HETATM 1593 H18 KNI B 900 5.597 -3.754 17.573 1.00 15.00 H HETATM 1594 H191 KNI B 900 3.861 -5.207 17.164 1.00 15.00 H HETATM 1595 H192 KNI B 900 4.934 -5.915 15.968 1.00 15.00 H HETATM 1596 HN5 KNI B 900 7.441 -4.932 17.320 1.00 15.00 H HETATM 1597 H231 KNI B 900 10.609 -3.299 15.265 1.00 15.00 H HETATM 1598 H232 KNI B 900 9.470 -2.559 16.382 1.00 15.00 H HETATM 1599 H233 KNI B 900 9.037 -2.794 14.699 1.00 15.00 H HETATM 1600 H241 KNI B 900 10.113 -5.614 14.289 1.00 15.00 H HETATM 1601 H242 KNI B 900 8.454 -5.241 13.864 1.00 15.00 H HETATM 1602 H243 KNI B 900 8.795 -6.582 14.938 1.00 15.00 H HETATM 1603 H251 KNI B 900 10.897 -5.385 16.679 1.00 15.00 H HETATM 1604 H252 KNI B 900 9.487 -6.117 17.421 1.00 15.00 H HETATM 1605 H253 KNI B 900 9.956 -4.474 17.846 1.00 15.00 H HETATM 1606 O HOH A 426 5.168 -3.550 23.425 1.00 16.60 O HETATM 1607 O HOH B 301 5.499 -3.017 11.986 1.00 13.08 O HETATM 1608 O HOH B 406 5.131 7.471 15.747 1.00 17.02 O HETATM 1609 O HOH B 566 5.422 6.114 13.151 1.00 14.08 O HETATM 1610 O HOH B 607 2.605 -2.931 18.488 1.00 28.52 O HETATM 1611 O HOH B 608 6.800 -5.786 19.049 1.00 25.58 O CONECT 1519 1520 1530 1565 CONECT 1520 1519 1521 1566 CONECT 1521 1520 1522 1524 CONECT 1522 1521 1523 1527 CONECT 1523 1522 1530 1567 CONECT 1524 1521 1525 1531 CONECT 1525 1524 1526 1568 CONECT 1526 1525 1527 1569 CONECT 1527 1522 1526 1570 CONECT 1528 1529 1531 1571 1572 CONECT 1529 1528 1532 1533 CONECT 1530 1519 1523 CONECT 1531 1524 1528 CONECT 1532 1529 CONECT 1533 1529 1534 1573 CONECT 1534 1533 1535 1538 1574 CONECT 1535 1534 1536 1575 1576 CONECT 1536 1535 1537 CONECT 1537 1536 1577 1578 1579 CONECT 1538 1534 1539 1541 CONECT 1539 1538 CONECT 1540 1542 1543 1553 CONECT 1541 1538 1547 1580 CONECT 1542 1540 CONECT 1543 1540 1547 1548 1581 CONECT 1544 1545 1549 1550 CONECT 1545 1544 1547 1582 1583 CONECT 1546 1551 1552 1584 CONECT 1547 1541 1543 1545 1585 CONECT 1548 1543 1586 CONECT 1549 1544 1551 1587 CONECT 1550 1544 1552 1588 CONECT 1551 1546 1549 1589 CONECT 1552 1546 1550 1590 CONECT 1553 1540 1554 1555 CONECT 1554 1553 1557 1591 1592 CONECT 1555 1553 1556 1558 1593 CONECT 1556 1555 1557 1594 1595 CONECT 1557 1554 1556 CONECT 1558 1555 1559 1560 CONECT 1559 1558 CONECT 1560 1558 1561 1596 CONECT 1561 1560 1562 1563 1564 CONECT 1562 1561 1597 1598 1599 CONECT 1563 1561 1600 1601 1602 CONECT 1564 1561 1603 1604 1605 CONECT 1565 1519 CONECT 1566 1520 CONECT 1567 1523 CONECT 1568 1525 CONECT 1569 1526 CONECT 1570 1527 CONECT 1571 1528 CONECT 1572 1528 CONECT 1573 1533 CONECT 1574 1534 CONECT 1575 1535 CONECT 1576 1535 CONECT 1577 1537 CONECT 1578 1537 CONECT 1579 1537 CONECT 1580 1541 CONECT 1581 1543 CONECT 1582 1545 CONECT 1583 1545 CONECT 1584 1546 CONECT 1585 1547 CONECT 1586 1548 CONECT 1587 1549 CONECT 1588 1550 CONECT 1589 1551 CONECT 1590 1552 CONECT 1591 1554 CONECT 1592 1554 CONECT 1593 1555 CONECT 1594 1556 CONECT 1595 1556 CONECT 1596 1560 CONECT 1597 1562 CONECT 1598 1562 CONECT 1599 1562 CONECT 1600 1563 CONECT 1601 1563 CONECT 1602 1563 CONECT 1603 1564 CONECT 1604 1564 CONECT 1605 1564 MASTER 253 0 1 2 17 0 5 6 1568 2 87 16 END propka-3.5.1/tests/pdb/3SGB-subset.pdb000066400000000000000000005601071454467047000174370ustar00rootroot00000000000000HEADER COMPLEX(SERINE PROTEINASE-INHIBITOR) 21-JAN-83 3SGB TITLE STRUCTURE OF THE COMPLEX OF STREPTOMYCES GRISEUS PROTEASE B TITLE 2 AND THE THIRD DOMAIN OF THE TURKEY OVOMUCOID INHIBITOR AT TITLE 3 1.8 ANGSTROMS RESOLUTION COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEINASE B (SGPB); COMPND 3 CHAIN: E; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: TURKEY OVOMUCOID INHIBITOR (OMTKY3); COMPND 7 CHAIN: I; COMPND 8 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES GRISEUS; SOURCE 3 ORGANISM_TAXID: 1911; SOURCE 4 ORGAN: PANCREATIC; SOURCE 5 MOL_ID: 2 KEYWDS COMPLEX(SERINE PROTEINASE-INHIBITOR) EXPDTA X-RAY DIFFRACTION AUTHOR R.J.READ,M.FUJINAGA,A.R.SIELECKI,M.N.G.JAMES REVDAT 8 24-FEB-09 3SGB 1 VERSN REVDAT 7 01-APR-03 3SGB 1 JRNL REVDAT 6 15-JUL-90 3SGB 1 HEADER REVDAT 5 09-JAN-89 3SGB 3 REMARK FORMUL HETATM REVDAT 4 17-FEB-84 3SGB 1 JRNL REVDAT 3 27-OCT-83 3SGB 1 JRNL REVDAT 2 30-SEP-83 3SGB 1 REVDAT REVDAT 1 12-JUL-83 3SGB 0 SPRSDE 12-JUL-83 3SGB 2SGB JRNL AUTH R.J.READ,M.FUJINAGA,A.R.SIELECKI,M.N.JAMES JRNL TITL STRUCTURE OF THE COMPLEX OF STREPTOMYCES GRISEUS JRNL TITL 2 PROTEASE B AND THE THIRD DOMAIN OF THE TURKEY JRNL TITL 3 OVOMUCOID INHIBITOR AT 1.8-A RESOLUTION. JRNL REF BIOCHEMISTRY V. 22 4420 1983 JRNL REFN ISSN 0006-2960 JRNL PMID 6414511 JRNL DOI 10.1021/BI00288A012 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH M.FUJINAGA,A.R.SIELECKI,R.J.READ,W.ARDELT, REMARK 1 AUTH 2 M.LASKOWSKIJUNIOR,M.N.G.JAMES REMARK 1 TITL CRYSTAL AND MOLECULAR STRUCTURES OF THE COMPLEX OF REMARK 1 TITL 2 ALPHA-CHYMOTRYPSIN WITH ITS INHIBITOR TURKEY REMARK 1 TITL 3 OVOMUCOID THIRD DOMAIN AT 1.8 ANGSTROMS RESOLUTION REMARK 1 REF J.MOL.BIOL. V. 195 397 1987 REMARK 1 REFN ISSN 0022-2836 REMARK 1 REFERENCE 2 REMARK 1 AUTH M.FUJINAGA,R.J.READ,A.SIELECKI,W.ARDELT, REMARK 1 AUTH 2 M.LASKOWSKI JUNIOR,M.N.G.JAMES REMARK 1 TITL REFINED CRYSTAL STRUCTURE OF THE MOLECULAR COMPLEX REMARK 1 TITL 2 OF STREPTOMYCES GRISEUS PROTEASE B, A SERINE REMARK 1 TITL 3 PROTEASE, WITH THE THIRD DOMAIN OF THE OVOMUCOID REMARK 1 TITL 4 INHIBITOR FROM TURKEY REMARK 1 REF PROC.NATL.ACAD.SCI.USA V. 79 4868 1982 REMARK 1 REFN ISSN 0027-8424 REMARK 1 REFERENCE 3 REMARK 1 AUTH M.N.G.JAMES,G.D.BRAYER,L.T.J.DELBAERE,A.R.SIELECKI, REMARK 1 AUTH 2 A.GERTLER REMARK 1 TITL CRYSTAL STRUCTURE STUDIES AND INHIBITION KINETICS REMARK 1 TITL 2 OF TRIPEPTIDE CHLOROMETHYL KETONE INHIBITORS WITH REMARK 1 TITL 3 STREPTOMYCES GRISEUS PROTEASE B REMARK 1 REF J.MOL.BIOL. V. 139 423 1980 REMARK 1 REFN ISSN 0022-2836 REMARK 1 REFERENCE 4 REMARK 1 AUTH L.T.J.DELBAERE,G.D.BRAYER,M.M.G.JAMES REMARK 1 TITL THE 2.8 ANGSTROMS RESOLUTION STRUCTURE OF REMARK 1 TITL 2 STREPTOMYCES GRISEUS PROTEASE B AND ITS HOMOLOGY REMARK 1 TITL 3 WITH ALPHA-CHYMOTRYPSIN AND STREPTOMYCES GRISEUS REMARK 1 TITL 4 PROTEASE A REMARK 1 REF CAN.J.BIOCHEM. V. 57 135 1979 REMARK 1 REFN ISSN 0008-4018 REMARK 1 REFERENCE 5 REMARK 1 AUTH M.N.G.JAMES,L.T.J.DELBAERE,G.D.BRAYER REMARK 1 TITL AMINO ACID SEQUENCE ALIGNMENT OF BACTERIAL AND REMARK 1 TITL 2 MAMMALIAN PANCREATIC SERINE PROTEASES BASED ON REMARK 1 TITL 3 TOPOLOGICAL EQUIVALENCES REMARK 1 REF CAN.J.BIOCHEM. V. 56 396 1978 REMARK 1 REFN ISSN 0008-4018 REMARK 1 REFERENCE 6 REMARK 1 AUTH M.N.G.JAMES REMARK 1 TITL RELATIONSHIP BETWEEN THE STRUCTURES AND ACTIVITIES REMARK 1 TITL 2 OF SOME MICROBIAL SERINE PROTEASES. II. COMPARISON REMARK 1 TITL 3 OF THE TERTIARY STRUCTURES OF MICROBIAL AND REMARK 1 TITL 4 PANCREATIC SERINE PROTEASES REMARK 1 REF MIAMI WINTER SYMP. V. 11 125 1976 REMARK 1 REFN ISSN 0097-0808 REMARK 1 REFERENCE 7 REMARK 1 AUTH L.T.J.DELBAERE,W.L.B.HUTCHEON,M.N.G.JAMES, REMARK 1 AUTH 2 W.E.THEISSEN REMARK 1 TITL TERTIARY STRUCTURAL DIFFERENCES BETWEEN MICROBIAL REMARK 1 TITL 2 SERINE PROTEASES AND PANCREATIC SERINE ENZYMES REMARK 1 REF NATURE V. 257 758 1975 REMARK 1 REFN ISSN 0028-0836 REMARK 1 REFERENCE 8 REMARK 1 AUTH P.W.CODDING,L.T.J.DELBAERE,K.HAYAKAWA, REMARK 1 AUTH 2 W.L.B.HUTCHEON,M.N.G.JAMES,L.JURASEK REMARK 1 TITL 4.5 ANGSTROMS RESOLUTION STRUCTURE OF A BACTERIAL REMARK 1 TITL 2 SERINE PROTEASE FROM STREPTOMYCES GRISEUS REMARK 1 REF CAN.J.BIOCHEM. V. 52 208 1974 REMARK 1 REFN ISSN 0008-4018 REMARK 2 REMARK 2 RESOLUTION. 1.80 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NULL REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 6.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL REMARK 3 COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 NUMBER OF REFLECTIONS : NULL REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 R VALUE (WORKING SET) : 0.125 REMARK 3 FREE R VALUE : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : NULL REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL REMARK 3 BIN R VALUE (WORKING SET) : NULL REMARK 3 BIN FREE R VALUE : NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 1690 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 182 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.14 REMARK 3 ESD FROM SIGMAA (A) : NULL REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM C-V SIGMAA (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : NULL REMARK 3 BOND ANGLES (DEGREES) : NULL REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL REMARK 3 IMPROPER ANGLES (DEGREES) : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : NULL REMARK 3 TOPOLOGY FILE 1 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 3SGB COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : NULL REMARK 200 TEMPERATURE (KELVIN) : NULL REMARK 200 PH : NULL REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : NULL REMARK 200 RADIATION SOURCE : NULL REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL REMARK 200 WAVELENGTH OR RANGE (A) : NULL REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : NULL REMARK 200 DETECTOR MANUFACTURER : NULL REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL REMARK 200 RESOLUTION RANGE HIGH (A) : NULL REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : NULL REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: NULL REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL REMARK 200 SOFTWARE USED: NULL REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 38.33 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.99 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: NULL REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,Y+1/2,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 27.26000 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 1270 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 9690 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -8.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: E, I REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 LEU I 1 REMARK 465 ALA I 2 REMARK 465 ALA I 3 REMARK 465 VAL I 4 REMARK 465 SER I 5 REMARK 465 VAL I 6 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 ARG E 41 NE - CZ - NH1 ANGL. DEV. = 3.9 DEGREES REMARK 500 ARG E 48A NE - CZ - NH1 ANGL. DEV. = 4.4 DEGREES REMARK 500 ARG E 48A NE - CZ - NH2 ANGL. DEV. = -4.6 DEGREES REMARK 500 ARG E 107 NE - CZ - NH2 ANGL. DEV. = -3.1 DEGREES REMARK 500 ASP E 116 CB - CG - OD2 ANGL. DEV. = -5.9 DEGREES REMARK 500 ARG E 138 NE - CZ - NH1 ANGL. DEV. = 6.1 DEGREES REMARK 500 VAL E 162 O - C - N ANGL. DEV. = 9.6 DEGREES REMARK 500 ARG E 182 CD - NE - CZ ANGL. DEV. = 11.2 DEGREES REMARK 500 GLU E 233 CA - CB - CG ANGL. DEV. = 16.7 DEGREES REMARK 500 ALA I 15 N - CA - CB ANGL. DEV. = 8.9 DEGREES REMARK 500 GLU I 19 CG - CD - OE1 ANGL. DEV. = 12.5 DEGREES REMARK 500 TYR I 31 CG - CD1 - CE1 ANGL. DEV. = -4.9 DEGREES REMARK 500 THR I 47 N - CA - CB ANGL. DEV. = -15.5 DEGREES REMARK 500 THR I 47 OG1 - CB - CG2 ANGL. DEV. = 14.7 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 SER E 33 -163.43 -108.54 REMARK 500 CYS E 42 -165.45 -126.61 REMARK 500 PRO E 99A -154.25 -78.72 REMARK 500 ASN E 100 -66.71 79.77 REMARK 500 ASP E 102 74.12 -150.09 REMARK 500 LYS E 115 72.50 -117.36 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG E 81 0.09 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 700 REMARK 700 SHEET REMARK 700 THE SEVEN-STRANDED SHEETS BL1 AND BL2 PRESENTED ON SHEET REMARK 700 RECORDS BELOW ARE ACTUALLY SIX-STRANDED BETA BARRELS. THIS REMARK 700 IS DENOTED BY THE FIRST STRAND RECURRING AS THE LAST REMARK 700 STRAND. DBREF 3SGB E 16 242 UNP P00777 PRTB_STRGR 115 299 DBREF 3SGB I 1 56 UNP P68390 IOVO_MELGA 130 185 SEQADV 3SGB VAL E 235A UNP P00777 SER 292 CONFLICT SEQRES 1 E 185 ILE SER GLY GLY ASP ALA ILE TYR SER SER THR GLY ARG SEQRES 2 E 185 CYS SER LEU GLY PHE ASN VAL ARG SER GLY SER THR TYR SEQRES 3 E 185 TYR PHE LEU THR ALA GLY HIS CYS THR ASP GLY ALA THR SEQRES 4 E 185 THR TRP TRP ALA ASN SER ALA ARG THR THR VAL LEU GLY SEQRES 5 E 185 THR THR SER GLY SER SER PHE PRO ASN ASN ASP TYR GLY SEQRES 6 E 185 ILE VAL ARG TYR THR ASN THR THR ILE PRO LYS ASP GLY SEQRES 7 E 185 THR VAL GLY GLY GLN ASP ILE THR SER ALA ALA ASN ALA SEQRES 8 E 185 THR VAL GLY MET ALA VAL THR ARG ARG GLY SER THR THR SEQRES 9 E 185 GLY THR HIS SER GLY SER VAL THR ALA LEU ASN ALA THR SEQRES 10 E 185 VAL ASN TYR GLY GLY GLY ASP VAL VAL TYR GLY MET ILE SEQRES 11 E 185 ARG THR ASN VAL CYS ALA GLU PRO GLY ASP SER GLY GLY SEQRES 12 E 185 PRO LEU TYR SER GLY THR ARG ALA ILE GLY LEU THR SER SEQRES 13 E 185 GLY GLY SER GLY ASN CYS SER SER GLY GLY THR THR PHE SEQRES 14 E 185 PHE GLN PRO VAL THR GLU ALA LEU VAL ALA TYR GLY VAL SEQRES 15 E 185 SER VAL TYR SEQRES 1 I 56 LEU ALA ALA VAL SER VAL ASP CYS SER GLU TYR PRO LYS SEQRES 2 I 56 PRO ALA CYS THR LEU GLU TYR ARG PRO LEU CYS GLY SER SEQRES 3 I 56 ASP ASN LYS THR TYR GLY ASN LYS CYS ASN PHE CYS ASN SEQRES 4 I 56 ALA VAL VAL GLU SER ASN GLY THR LEU THR LEU SER HIS SEQRES 5 I 56 PHE GLY LYS CYS FORMUL 3 HOH *182(H2 O) HELIX 1 HA PRO E 230 TYR E 237 1 9 HELIX 2 HB ASN I 33 GLU I 43 1 11 SHEET 1 BL1 7 GLY E 19 SER E 33 0 SHEET 2 BL1 7 GLY E 40 SER E 48B-1 SHEET 3 BL1 7 THR E 49 THR E 54 -1 SHEET 4 BL1 7 TYR E 103 THR E 109 -1 SHEET 5 BL1 7 THR E 83 SER E 93 -1 SHEET 6 BL1 7 THR E 64 ALA E 68 -1 SHEET 7 BL1 7 GLY E 19 SER E 33 -1 SHEET 1 BL2 7 GLY E 133 GLY E 140 0 SHEET 2 BL2 7 GLY E 156 VAL E 169 -1 SHEET 3 BL2 7 VAL E 177 ASN E 184 -1 SHEET 4 BL2 7 GLY E 223 GLN E 229 -1 SHEET 5 BL2 7 ARG E 208 ASN E 219 -1 SHEET 6 BL2 7 GLY E 196 SER E 201 -1 SHEET 7 BL2 7 GLY E 133 GLY E 140 -1 SHEET 1 SH1 3 ASN I 28 GLY I 32 0 SHEET 2 SH1 3 ARG I 21 GLY I 25 -1 SHEET 3 SH1 3 SER I 51 HIS I 52 -1 SSBOND 1 CYS E 42 CYS E 58 1555 1555 2.05 SSBOND 2 CYS E 191 CYS E 220 1555 1555 2.06 SSBOND 3 CYS I 8 CYS I 38 1555 1555 2.04 SSBOND 4 CYS I 16 CYS I 35 1555 1555 1.96 SSBOND 5 CYS I 24 CYS I 56 1555 1555 2.02 CISPEP 1 PHE E 94 PRO E 99A 0 -3.19 CISPEP 2 TYR I 11 PRO I 12 0 1.08 CRYST1 45.350 54.520 45.650 90.00 119.20 90.00 P 1 21 1 2 ORIGX1 0.022051 0.000000 0.012324 0.00000 ORIGX2 0.000000 0.018342 0.000000 0.00000 ORIGX3 0.000000 0.000000 0.025095 0.00000 SCALE1 0.022051 0.000000 0.012324 0.00000 SCALE2 0.000000 0.018342 0.000000 0.00000 SCALE3 0.000000 0.000000 0.025095 0.00000 ATOM 1 N ILE E 16 -9.947 23.613 20.817 1.00 16.42 N ATOM 2 CA ILE E 16 -8.679 23.683 21.590 1.00 12.69 C ATOM 3 C ILE E 16 -8.552 25.139 22.052 1.00 13.95 C ATOM 4 O ILE E 16 -8.960 26.039 21.307 1.00 11.71 O ATOM 5 CB ILE E 16 -7.492 23.127 20.765 1.00 14.46 C ATOM 6 CG1 ILE E 16 -6.267 22.953 21.698 1.00 11.29 C ATOM 7 CG2 ILE E 16 -7.113 23.951 19.502 1.00 15.46 C ATOM 8 CD1 ILE E 16 -5.065 22.173 21.048 1.00 11.69 C ATOM 9 N SER E 17 -8.112 25.286 23.328 1.00 10.87 N ATOM 10 CA SER E 17 -8.078 26.688 23.826 1.00 10.79 C ATOM 11 C SER E 17 -6.795 26.878 24.615 1.00 11.19 C ATOM 12 O SER E 17 -5.987 25.962 24.694 1.00 7.25 O ATOM 13 CB SER E 17 -9.371 26.955 24.607 1.00 14.18 C ATOM 14 OG SER E 17 -9.313 26.350 25.874 1.00 14.94 O ATOM 15 N GLY E 18 -6.622 28.100 25.125 1.00 7.17 N ATOM 16 CA GLY E 18 -5.395 28.399 25.898 1.00 7.45 C ATOM 17 C GLY E 18 -5.247 27.418 27.077 1.00 7.82 C ATOM 18 O GLY E 18 -6.226 27.233 27.815 1.00 7.71 O ATOM 19 N GLY E 19 -4.045 26.960 27.273 1.00 5.59 N ATOM 20 CA GLY E 19 -3.762 26.001 28.388 1.00 7.08 C ATOM 21 C GLY E 19 -3.762 24.556 27.926 1.00 8.86 C ATOM 22 O GLY E 19 -3.253 23.743 28.703 1.00 7.39 O ATOM 23 N ASP E 29 -4.442 24.201 26.838 1.00 5.21 N ATOM 24 CA ASP E 29 -4.463 22.811 26.364 1.00 8.79 C ATOM 25 C ASP E 29 -3.088 22.282 25.926 1.00 8.02 C ATOM 26 O ASP E 29 -2.236 23.051 25.479 1.00 6.20 O ATOM 27 CB ASP E 29 -5.517 22.637 25.264 1.00 6.42 C ATOM 28 CG ASP E 29 -6.934 22.838 25.707 1.00 10.94 C ATOM 29 OD1 ASP E 29 -7.793 23.057 24.810 1.00 12.19 O ATOM 30 OD2 ASP E 29 -7.160 22.702 26.930 1.00 13.76 O ATOM 31 N ALA E 30 -2.958 20.947 26.025 1.00 4.16 N ATOM 32 CA ALA E 30 -1.670 20.336 25.643 1.00 6.19 C ATOM 33 C ALA E 30 -1.447 20.494 24.140 1.00 8.64 C ATOM 34 O ALA E 30 -2.403 20.358 23.351 1.00 6.66 O ATOM 35 CB ALA E 30 -1.651 18.820 25.902 1.00 6.87 C ATOM 36 N ILE E 31 -0.205 20.619 23.802 1.00 3.88 N ATOM 37 CA ILE E 31 0.254 20.630 22.395 1.00 9.60 C ATOM 38 C ILE E 31 1.508 19.709 22.367 1.00 6.33 C ATOM 39 O ILE E 31 2.367 19.802 23.232 1.00 8.70 O ATOM 40 CB ILE E 31 0.581 21.972 21.722 1.00 5.74 C ATOM 41 CG1 ILE E 31 1.637 22.751 22.550 1.00 4.81 C ATOM 42 CG2 ILE E 31 -0.777 22.778 21.546 1.00 6.79 C ATOM 43 CD1 ILE E 31 2.060 24.163 21.973 1.00 9.24 C ATOM 44 N TYR E 32 1.563 18.946 21.287 1.00 7.44 N ATOM 45 CA TYR E 32 2.713 17.992 21.152 1.00 8.52 C ATOM 46 C TYR E 32 3.572 18.242 19.924 1.00 10.33 C ATOM 47 O TYR E 32 3.023 18.362 18.797 1.00 11.24 O ATOM 48 CB TYR E 32 2.073 16.601 21.056 1.00 8.05 C ATOM 49 CG TYR E 32 1.280 16.192 22.272 1.00 6.91 C ATOM 50 CD1 TYR E 32 1.935 15.456 23.292 1.00 14.08 C ATOM 51 CD2 TYR E 32 -0.024 16.580 22.447 1.00 8.81 C ATOM 52 CE1 TYR E 32 1.211 15.086 24.423 1.00 9.41 C ATOM 53 CE2 TYR E 32 -0.756 16.182 23.579 1.00 6.55 C ATOM 54 CZ TYR E 32 -0.119 15.391 24.515 1.00 9.28 C ATOM 55 OH TYR E 32 -0.901 15.069 25.591 1.00 18.55 O ATOM 56 N SER E 33 4.850 18.242 20.136 1.00 9.35 N ATOM 57 CA SER E 33 5.798 18.433 18.976 1.00 14.23 C ATOM 58 C SER E 33 6.449 17.081 18.753 1.00 15.84 C ATOM 59 O SER E 33 5.985 16.100 19.347 1.00 15.37 O ATOM 60 CB SER E 33 6.796 19.545 19.259 1.00 13.69 C ATOM 61 OG SER E 33 7.659 18.995 20.271 1.00 11.71 O ATOM 62 N SER E 34 7.563 17.070 18.016 1.00 20.19 N ATOM 63 CA SER E 34 8.258 15.784 17.828 1.00 23.20 C ATOM 64 C SER E 34 9.071 15.451 19.084 1.00 23.19 C ATOM 65 O SER E 34 9.327 14.262 19.291 1.00 20.42 O ATOM 66 CB SER E 34 9.141 15.702 16.597 1.00 27.12 C ATOM 67 OG SER E 34 8.370 14.862 15.704 1.00 33.99 O ATOM 68 N THR E 39 9.421 16.492 19.829 1.00 20.76 N ATOM 69 CA THR E 39 10.240 16.242 21.032 1.00 20.41 C ATOM 70 C THR E 39 9.489 16.154 22.351 1.00 22.49 C ATOM 71 O THR E 39 9.941 15.369 23.232 1.00 24.77 O ATOM 72 CB THR E 39 11.306 17.392 21.080 1.00 25.24 C ATOM 73 OG1 THR E 39 10.489 18.608 21.196 1.00 25.40 O ATOM 74 CG2 THR E 39 12.180 17.435 19.817 1.00 30.22 C ATOM 75 N GLY E 40 8.384 16.868 22.487 1.00 15.46 N ATOM 76 CA GLY E 40 7.727 16.841 23.818 1.00 16.37 C ATOM 77 C GLY E 40 6.394 17.566 23.850 1.00 12.04 C ATOM 78 O GLY E 40 5.789 17.703 22.790 1.00 13.35 O ATOM 79 N ARG E 41 6.016 17.904 25.101 1.00 7.26 N ATOM 80 CA ARG E 41 4.698 18.510 25.260 1.00 6.88 C ATOM 81 C ARG E 41 4.841 19.922 25.874 1.00 3.64 C ATOM 82 O ARG E 41 5.616 20.025 26.790 1.00 5.97 O ATOM 83 CB ARG E 41 3.716 17.686 26.109 1.00 6.42 C ATOM 84 CG ARG E 41 2.419 18.368 26.555 1.00 2.74 C ATOM 85 CD ARG E 41 1.458 17.479 27.293 1.00 5.38 C ATOM 86 NE ARG E 41 2.027 16.618 28.329 1.00 11.70 N ATOM 87 CZ ARG E 41 2.108 17.048 29.612 1.00 11.23 C ATOM 88 NH1 ARG E 41 1.681 18.215 30.026 1.00 8.58 N ATOM 89 NH2 ARG E 41 2.645 16.247 30.540 1.00 15.58 N ATOM 90 N CYS E 42 4.065 20.821 25.240 1.00 5.05 N ATOM 91 CA CYS E 42 4.008 22.195 25.822 1.00 5.00 C ATOM 92 C CYS E 42 2.536 22.479 26.005 1.00 3.39 C ATOM 93 O CYS E 42 1.706 21.524 25.966 1.00 6.85 O ATOM 94 CB CYS E 42 4.735 23.149 24.886 1.00 4.46 C ATOM 95 SG CYS E 42 6.516 22.882 24.953 1.00 9.23 S ATOM 96 N SER E 43 2.187 23.711 26.225 1.00 3.47 N ATOM 97 CA SER E 43 0.772 24.163 26.296 1.00 3.02 C ATOM 98 C SER E 43 0.535 25.265 25.276 1.00 4.65 C ATOM 99 O SER E 43 1.433 26.061 25.001 1.00 6.07 O ATOM 100 CB SER E 43 0.565 24.730 27.715 1.00 4.77 C ATOM 101 OG SER E 43 0.747 23.678 28.695 1.00 4.81 O ATOM 102 N LEU E 44 -0.703 25.303 24.782 1.00 4.11 N ATOM 103 CA LEU E 44 -1.116 26.399 23.881 1.00 5.36 C ATOM 104 C LEU E 44 -1.291 27.680 24.690 1.00 5.87 C ATOM 105 O LEU E 44 -1.804 27.620 25.818 1.00 7.58 O ATOM 106 CB LEU E 44 -2.429 25.881 23.244 1.00 5.23 C ATOM 107 CG LEU E 44 -2.826 26.775 22.056 1.00 6.38 C ATOM 108 CD1 LEU E 44 -3.541 25.837 21.080 1.00 7.99 C ATOM 109 CD2 LEU E 44 -3.688 27.936 22.479 1.00 7.36 C ATOM 110 N GLY E 45 -0.748 28.781 24.132 1.00 6.71 N ATOM 111 CA GLY E 45 -0.789 30.073 24.846 1.00 3.48 C ATOM 112 C GLY E 45 -2.122 30.722 24.611 1.00 6.43 C ATOM 113 O GLY E 45 -3.048 30.662 25.471 1.00 5.67 O ATOM 114 N PHE E 46 -2.220 31.393 23.431 1.00 5.59 N ATOM 115 CA PHE E 46 -3.487 32.052 23.092 1.00 5.38 C ATOM 116 C PHE E 46 -3.699 31.780 21.574 1.00 4.71 C ATOM 117 O PHE E 46 -2.684 31.780 20.845 1.00 7.21 O ATOM 118 CB PHE E 46 -3.487 33.568 23.296 1.00 10.76 C ATOM 119 CG PHE E 46 -3.239 34.020 24.718 1.00 5.20 C ATOM 120 CD1 PHE E 46 -4.337 34.140 25.571 1.00 6.30 C ATOM 121 CD2 PHE E 46 -1.949 34.277 25.153 1.00 6.54 C ATOM 122 CE1 PHE E 46 -4.183 34.549 26.910 1.00 7.50 C ATOM 123 CE2 PHE E 46 -1.767 34.718 26.492 1.00 6.91 C ATOM 124 CZ PHE E 46 -2.881 34.816 27.332 1.00 6.77 C ATOM 125 N ASN E 47 -4.961 31.633 21.259 1.00 7.20 N ATOM 126 CA ASN E 47 -5.391 31.583 19.829 1.00 6.68 C ATOM 127 C ASN E 47 -5.382 33.050 19.367 1.00 9.62 C ATOM 128 O ASN E 47 -5.960 33.944 20.012 1.00 10.62 O ATOM 129 CB ASN E 47 -6.757 30.946 19.669 1.00 13.59 C ATOM 130 CG ASN E 47 -6.646 29.408 19.697 1.00 10.51 C ATOM 131 OD1 ASN E 47 -5.612 28.868 19.259 1.00 11.65 O ATOM 132 ND2 ASN E 47 -7.617 28.732 20.283 1.00 9.30 N ATOM 133 N VAL E 48 -4.842 33.312 18.199 1.00 9.73 N ATOM 134 CA VAL E 48 -4.739 34.664 17.633 1.00 10.44 C ATOM 135 C VAL E 48 -5.034 34.598 16.115 1.00 12.76 C ATOM 136 O VAL E 48 -5.073 33.492 15.553 1.00 9.85 O ATOM 137 CB VAL E 48 -3.367 35.269 17.928 1.00 10.23 C ATOM 138 CG1 VAL E 48 -3.082 35.482 19.422 1.00 10.78 C ATOM 139 CG2 VAL E 48 -2.228 34.500 17.271 1.00 17.69 C ATOM 140 N ARG E 48A -5.150 35.803 15.569 1.00 14.19 N ATOM 141 CA ARG E 48A -5.370 35.754 14.063 1.00 12.36 C ATOM 142 C ARG E 48A -4.893 37.057 13.453 1.00 13.12 C ATOM 143 O ARG E 48A -4.698 38.060 14.126 1.00 13.84 O ATOM 144 CB ARG E 48A -6.850 35.498 13.903 1.00 17.85 C ATOM 145 CG ARG E 48A -7.723 36.741 14.095 1.00 25.71 C ATOM 146 CD ARG E 48A -9.100 36.354 14.505 1.00 36.17 C ATOM 147 NE ARG E 48A -10.080 36.790 13.517 1.00 44.35 N ATOM 148 CZ ARG E 48A -11.327 37.183 13.776 1.00 45.84 C ATOM 149 NH1 ARG E 48A -11.893 37.150 14.967 1.00 46.23 N ATOM 150 NH2 ARG E 48A -12.013 37.668 12.732 1.00 51.48 N ATOM 151 N SER E 48B -4.748 36.992 12.130 1.00 19.06 N ATOM 152 CA SER E 48B -4.414 38.137 11.273 1.00 21.48 C ATOM 153 C SER E 48B -5.383 37.924 10.078 1.00 24.31 C ATOM 154 O SER E 48B -5.251 36.888 9.420 1.00 20.83 O ATOM 155 CB SER E 48B -3.002 38.148 10.759 1.00 24.48 C ATOM 156 OG SER E 48B -2.723 39.467 10.261 1.00 33.51 O ATOM 157 N GLY E 48C -6.321 38.813 9.930 1.00 28.69 N ATOM 158 CA GLY E 48C -7.352 38.666 8.878 1.00 29.44 C ATOM 159 C GLY E 48C -8.018 37.308 9.153 1.00 32.77 C ATOM 160 O GLY E 48C -8.549 37.025 10.257 1.00 34.68 O ATOM 161 N SER E 48D -7.917 36.458 8.145 1.00 30.11 N ATOM 162 CA SER E 48D -8.484 35.116 8.137 1.00 29.79 C ATOM 163 C SER E 48D -7.524 33.993 8.488 1.00 26.90 C ATOM 164 O SER E 48D -7.885 32.805 8.364 1.00 29.66 O ATOM 165 CB SER E 48D -8.989 34.898 6.687 1.00 40.09 C ATOM 166 OG SER E 48D -7.934 35.242 5.782 1.00 43.73 O ATOM 167 N THR E 49 -6.304 34.293 8.862 1.00 24.49 N ATOM 168 CA THR E 49 -5.299 33.257 9.165 1.00 20.34 C ATOM 169 C THR E 49 -5.272 33.137 10.707 1.00 19.95 C ATOM 170 O THR E 49 -4.955 34.168 11.325 1.00 20.87 O ATOM 171 CB THR E 49 -3.874 33.606 8.619 1.00 21.41 C ATOM 172 OG1 THR E 49 -4.038 33.988 7.201 1.00 30.38 O ATOM 173 CG2 THR E 49 -2.821 32.499 8.723 1.00 22.36 C ATOM 174 N TYR E 50 -5.538 31.938 11.150 1.00 18.37 N ATOM 175 CA TYR E 50 -5.550 31.578 12.568 1.00 13.42 C ATOM 176 C TYR E 50 -4.184 30.902 12.907 1.00 14.51 C ATOM 177 O TYR E 50 -3.561 30.144 12.150 1.00 11.36 O ATOM 178 CB TYR E 50 -6.674 30.591 12.899 1.00 19.46 C ATOM 179 CG TYR E 50 -8.012 31.300 12.859 1.00 25.29 C ATOM 180 CD1 TYR E 50 -8.766 31.382 11.684 1.00 29.91 C ATOM 181 CD2 TYR E 50 -8.481 31.960 13.991 1.00 23.75 C ATOM 182 CE1 TYR E 50 -9.984 32.036 11.648 1.00 34.23 C ATOM 183 CE2 TYR E 50 -9.715 32.598 13.983 1.00 29.02 C ATOM 184 CZ TYR E 50 -10.450 32.663 12.807 1.00 36.21 C ATOM 185 OH TYR E 50 -11.638 33.344 12.855 1.00 38.66 O ATOM 186 N TYR E 51 -3.748 31.300 14.107 1.00 7.79 N ATOM 187 CA TYR E 51 -2.477 30.837 14.640 1.00 7.27 C ATOM 188 C TYR E 51 -2.657 30.678 16.187 1.00 6.68 C ATOM 189 O TYR E 51 -3.699 31.125 16.689 1.00 8.35 O ATOM 190 CB TYR E 51 -1.431 31.916 14.521 1.00 10.91 C ATOM 191 CG TYR E 51 -0.954 32.478 13.214 1.00 10.27 C ATOM 192 CD1 TYR E 51 -1.616 33.541 12.588 1.00 17.03 C ATOM 193 CD2 TYR E 51 0.180 31.943 12.620 1.00 14.28 C ATOM 194 CE1 TYR E 51 -1.148 34.059 11.377 1.00 17.05 C ATOM 195 CE2 TYR E 51 0.685 32.456 11.409 1.00 12.79 C ATOM 196 CZ TYR E 51 0.021 33.513 10.835 1.00 17.04 C ATOM 197 OH TYR E 51 0.570 34.020 9.683 1.00 19.86 O ATOM 198 N PHE E 52 -1.635 30.073 16.729 1.00 8.85 N ATOM 199 CA PHE E 52 -1.615 30.079 18.243 1.00 8.35 C ATOM 200 C PHE E 52 -0.217 30.498 18.613 1.00 6.81 C ATOM 201 O PHE E 52 0.763 30.150 17.964 1.00 8.04 O ATOM 202 CB PHE E 52 -1.966 28.830 19.000 1.00 5.75 C ATOM 203 CG PHE E 52 -1.161 27.587 18.769 1.00 5.05 C ATOM 204 CD1 PHE E 52 -0.024 27.282 19.494 1.00 7.23 C ATOM 205 CD2 PHE E 52 -1.696 26.628 17.852 1.00 12.43 C ATOM 206 CE1 PHE E 52 0.688 26.121 19.291 1.00 12.14 C ATOM 207 CE2 PHE E 52 -0.995 25.412 17.677 1.00 8.94 C ATOM 208 CZ PHE E 52 0.169 25.188 18.402 1.00 11.19 C ATOM 209 N LEU E 53 -0.164 31.180 19.785 1.00 6.95 N ATOM 210 CA LEU E 53 1.120 31.518 20.375 1.00 5.15 C ATOM 211 C LEU E 53 1.442 30.406 21.439 1.00 6.79 C ATOM 212 O LEU E 53 0.548 29.839 22.080 1.00 8.13 O ATOM 213 CB LEU E 53 1.046 32.876 21.044 1.00 7.23 C ATOM 214 CG LEU E 53 0.742 34.097 20.168 1.00 9.26 C ATOM 215 CD1 LEU E 53 0.568 35.313 21.104 1.00 8.71 C ATOM 216 CD2 LEU E 53 1.946 34.304 19.247 1.00 11.63 C ATOM 217 N THR E 54 2.738 30.253 21.586 1.00 7.08 N ATOM 218 CA THR E 54 3.325 29.386 22.614 1.00 3.03 C ATOM 219 C THR E 54 4.684 29.899 22.941 1.00 2.02 C ATOM 220 O THR E 54 5.235 30.956 22.467 1.00 4.94 O ATOM 221 CB THR E 54 3.255 27.843 22.196 1.00 5.78 C ATOM 222 OG1 THR E 54 3.630 27.091 23.423 1.00 7.00 O ATOM 223 CG2 THR E 54 4.243 27.500 21.068 1.00 6.18 C ATOM 224 N ALA E 55 5.438 29.174 23.774 1.00 3.19 N ATOM 225 CA ALA E 55 6.825 29.572 24.101 1.00 3.07 C ATOM 226 C ALA E 55 7.756 29.310 22.913 1.00 7.07 C ATOM 227 O ALA E 55 7.649 28.274 22.212 1.00 4.75 O ATOM 228 CB ALA E 55 7.240 28.645 25.248 1.00 8.74 C ATOM 229 N GLY E 56 8.702 30.150 22.754 1.00 3.13 N ATOM 230 CA GLY E 56 9.842 30.139 21.809 1.00 4.12 C ATOM 231 C GLY E 56 10.663 28.874 22.005 1.00 7.17 C ATOM 232 O GLY E 56 11.206 28.280 21.024 1.00 8.84 O ATOM 233 N HIS E 57 10.945 28.536 23.276 1.00 6.86 N ATOM 234 CA HIS E 57 11.767 27.347 23.527 1.00 4.20 C ATOM 235 C HIS E 57 11.001 26.071 23.128 1.00 8.22 C ATOM 236 O HIS E 57 11.687 25.052 22.857 1.00 9.42 O ATOM 237 CB HIS E 57 12.350 27.135 24.973 1.00 4.26 C ATOM 238 CG HIS E 57 11.270 27.036 25.997 1.00 4.21 C ATOM 239 ND1 HIS E 57 10.738 28.045 26.763 1.00 9.04 N ATOM 240 CD2 HIS E 57 10.669 25.870 26.464 1.00 5.85 C ATOM 241 CE1 HIS E 57 9.807 27.538 27.544 1.00 8.51 C ATOM 242 NE2 HIS E 57 9.715 26.240 27.392 1.00 6.45 N ATOM 243 N CYS E 58 9.740 26.055 22.933 1.00 4.78 N ATOM 244 CA CYS E 58 8.917 24.910 22.475 1.00 5.61 C ATOM 245 C CYS E 58 8.988 24.894 20.945 1.00 8.82 C ATOM 246 O CYS E 58 9.004 23.803 20.339 1.00 9.29 O ATOM 247 CB CYS E 58 7.424 25.025 22.857 1.00 5.53 C ATOM 248 SG CYS E 58 7.339 24.747 24.738 1.00 7.92 S ATOM 249 N THR E 59 8.882 26.099 20.363 1.00 5.27 N ATOM 250 CA THR E 59 8.883 26.137 18.853 1.00 7.15 C ATOM 251 C THR E 59 10.278 26.033 18.239 1.00 12.59 C ATOM 252 O THR E 59 10.397 25.690 17.051 1.00 12.03 O ATOM 253 CB THR E 59 8.104 27.424 18.338 1.00 8.11 C ATOM 254 OG1 THR E 59 8.669 28.568 18.992 1.00 7.75 O ATOM 255 CG2 THR E 59 6.581 27.413 18.410 1.00 8.91 C ATOM 256 N ASP E 60 11.319 26.246 18.980 1.00 11.18 N ATOM 257 CA ASP E 60 12.718 26.153 18.474 1.00 17.46 C ATOM 258 C ASP E 60 12.925 24.681 18.087 1.00 19.71 C ATOM 259 O ASP E 60 12.647 23.798 18.916 1.00 23.64 O ATOM 260 CB ASP E 60 13.606 26.644 19.570 1.00 17.76 C ATOM 261 CG ASP E 60 15.082 26.709 19.267 1.00 26.72 C ATOM 262 OD1 ASP E 60 15.510 27.642 18.582 1.00 31.97 O ATOM 263 OD2 ASP E 60 15.733 25.783 19.749 1.00 29.00 O ATOM 264 N GLY E 62 13.309 24.447 16.864 1.00 24.78 N ATOM 265 CA GLY E 62 13.542 23.051 16.414 1.00 25.99 C ATOM 266 C GLY E 62 12.296 22.261 16.079 1.00 27.54 C ATOM 267 O GLY E 62 12.446 21.192 15.422 1.00 30.88 O ATOM 268 N ALA E 63 11.119 22.697 16.450 1.00 22.49 N ATOM 269 CA ALA E 63 9.846 22.053 16.139 1.00 20.83 C ATOM 270 C ALA E 63 9.281 22.522 14.796 1.00 19.21 C ATOM 271 O ALA E 63 9.359 23.694 14.405 1.00 23.25 O ATOM 272 CB ALA E 63 8.805 22.353 17.207 1.00 20.83 C ATOM 273 N THR E 64 8.689 21.595 14.039 1.00 15.92 N ATOM 274 CA THR E 64 8.073 21.906 12.772 1.00 13.99 C ATOM 275 C THR E 64 6.577 21.666 12.899 1.00 16.03 C ATOM 276 O THR E 64 5.828 22.631 12.795 1.00 17.39 O ATOM 277 CB THR E 64 8.645 21.137 11.512 1.00 21.41 C ATOM 278 OG1 THR E 64 8.267 19.753 11.775 1.00 23.08 O ATOM 279 CG2 THR E 64 10.155 21.317 11.317 1.00 20.32 C ATOM 280 N THR E 65 6.121 20.450 13.098 1.00 12.28 N ATOM 281 CA THR E 65 4.705 20.118 13.198 1.00 11.60 C ATOM 282 C THR E 65 4.221 19.998 14.648 1.00 7.88 C ATOM 283 O THR E 65 5.063 19.562 15.437 1.00 13.25 O ATOM 284 CB THR E 65 4.414 18.706 12.477 1.00 11.50 C ATOM 285 OG1 THR E 65 4.834 18.978 11.102 1.00 26.00 O ATOM 286 CG2 THR E 65 2.947 18.302 12.481 1.00 12.34 C ATOM 287 N TRP E 66 2.978 20.390 14.852 1.00 9.83 N ATOM 288 CA TRP E 66 2.330 20.249 16.175 1.00 9.41 C ATOM 289 C TRP E 66 1.083 19.447 16.027 1.00 10.15 C ATOM 290 O TRP E 66 0.352 19.627 15.031 1.00 11.87 O ATOM 291 CB TRP E 66 1.945 21.666 16.725 1.00 11.92 C ATOM 292 CG TRP E 66 3.205 22.391 17.059 1.00 7.22 C ATOM 293 CD1 TRP E 66 3.981 23.160 16.246 1.00 8.32 C ATOM 294 CD2 TRP E 66 3.896 22.288 18.330 1.00 13.92 C ATOM 295 NE1 TRP E 66 5.097 23.602 16.952 1.00 8.88 N ATOM 296 CE2 TRP E 66 5.049 23.078 18.215 1.00 11.32 C ATOM 297 CE3 TRP E 66 3.579 21.666 19.530 1.00 11.11 C ATOM 298 CZ2 TRP E 66 5.957 23.231 19.275 1.00 13.14 C ATOM 299 CZ3 TRP E 66 4.487 21.764 20.574 1.00 9.31 C ATOM 300 CH2 TRP E 66 5.638 22.555 20.446 1.00 13.01 C ATOM 301 N TRP E 67 0.728 18.629 17.027 1.00 9.24 N ATOM 302 CA TRP E 67 -0.459 17.833 17.091 1.00 8.46 C ATOM 303 C TRP E 67 -1.217 18.084 18.430 1.00 11.59 C ATOM 304 O TRP E 67 -0.522 18.542 19.363 1.00 6.69 O ATOM 305 CB TRP E 67 -0.001 16.334 17.099 1.00 6.84 C ATOM 306 CG TRP E 67 0.609 15.854 15.796 1.00 9.14 C ATOM 307 CD1 TRP E 67 -0.039 15.227 14.756 1.00 14.28 C ATOM 308 CD2 TRP E 67 1.980 15.898 15.445 1.00 8.70 C ATOM 309 NE1 TRP E 67 0.863 14.933 13.752 1.00 12.18 N ATOM 310 CE2 TRP E 67 2.126 15.260 14.170 1.00 8.67 C ATOM 311 CE3 TRP E 67 3.143 16.280 16.115 1.00 10.75 C ATOM 312 CZ2 TRP E 67 3.337 15.162 13.545 1.00 12.88 C ATOM 313 CZ3 TRP E 67 4.363 16.165 15.473 1.00 12.18 C ATOM 314 CH2 TRP E 67 4.468 15.625 14.198 1.00 18.82 C ATOM 315 N ALA E 68 -2.468 17.752 18.430 1.00 10.67 N ATOM 316 CA ALA E 68 -3.336 17.915 19.618 1.00 10.25 C ATOM 317 C ALA E 68 -3.340 16.754 20.574 1.00 12.99 C ATOM 318 O ALA E 68 -3.880 16.934 21.686 1.00 14.88 O ATOM 319 CB ALA E 68 -4.772 18.188 19.096 1.00 11.33 C ATOM 320 N ASN E 78 -2.793 15.604 20.195 1.00 14.01 N ATOM 321 CA ASN E 78 -2.755 14.393 21.052 1.00 14.60 C ATOM 322 C ASN E 78 -1.419 13.695 21.064 1.00 13.33 C ATOM 323 O ASN E 78 -0.551 13.848 20.168 1.00 16.40 O ATOM 324 CB ASN E 78 -3.927 13.483 20.634 1.00 21.51 C ATOM 325 CG ASN E 78 -3.853 13.003 19.195 1.00 18.59 C ATOM 326 OD1 ASN E 78 -3.216 13.592 18.307 1.00 15.35 O ATOM 327 ND2 ASN E 78 -4.578 11.913 18.960 1.00 21.52 N ATOM 328 N SER E 79 -1.193 12.894 22.112 1.00 17.83 N ATOM 329 CA SER E 79 0.054 12.142 22.331 1.00 21.75 C ATOM 330 C SER E 79 0.367 11.111 21.243 1.00 22.41 C ATOM 331 O SER E 79 1.551 10.817 21.000 1.00 21.59 O ATOM 332 CB SER E 79 0.093 11.378 23.650 1.00 25.98 C ATOM 333 OG SER E 79 -1.163 10.784 23.917 1.00 34.32 O ATOM 334 N ALA E 80 -0.675 10.604 20.642 1.00 22.50 N ATOM 335 CA ALA E 80 -0.620 9.645 19.530 1.00 21.09 C ATOM 336 C ALA E 80 -0.160 10.321 18.235 1.00 23.59 C ATOM 337 O ALA E 80 0.168 9.666 17.227 1.00 18.43 O ATOM 338 CB ALA E 80 -2.053 9.138 19.311 1.00 16.70 C ATOM 339 N ARG E 81 -0.175 11.662 18.263 1.00 21.64 N ATOM 340 CA ARG E 81 0.208 12.474 17.107 1.00 17.25 C ATOM 341 C ARG E 81 -0.707 12.103 15.936 1.00 20.04 C ATOM 342 O ARG E 81 -0.158 11.945 14.832 1.00 25.27 O ATOM 343 CB ARG E 81 1.624 12.343 16.593 1.00 24.66 C ATOM 344 CG ARG E 81 2.772 13.025 17.298 1.00 27.47 C ATOM 345 CD ARG E 81 2.712 13.008 18.777 1.00 28.09 C ATOM 346 NE ARG E 81 4.006 13.428 19.375 1.00 25.60 N ATOM 347 CZ ARG E 81 4.244 13.254 20.678 1.00 32.32 C ATOM 348 NH1 ARG E 81 3.483 12.480 21.463 1.00 28.59 N ATOM 349 NH2 ARG E 81 5.219 13.914 21.335 1.00 30.58 N ATOM 350 N THR E 82 -1.995 12.043 16.179 1.00 17.58 N ATOM 351 CA THR E 82 -2.888 11.705 15.067 1.00 20.55 C ATOM 352 C THR E 82 -3.727 12.856 14.589 1.00 21.16 C ATOM 353 O THR E 82 -4.321 12.779 13.485 1.00 24.13 O ATOM 354 CB THR E 82 -3.710 10.381 15.362 1.00 22.98 C ATOM 355 OG1 THR E 82 -4.812 10.751 16.270 1.00 23.94 O ATOM 356 CG2 THR E 82 -2.812 9.236 15.800 1.00 26.14 C ATOM 357 N THR E 83 -3.889 13.897 15.390 1.00 18.86 N ATOM 358 CA THR E 83 -4.684 15.069 15.027 1.00 15.43 C ATOM 359 C THR E 83 -3.706 16.247 14.852 1.00 15.19 C ATOM 360 O THR E 83 -3.184 16.699 15.872 1.00 10.04 O ATOM 361 CB THR E 83 -5.759 15.424 16.131 1.00 19.87 C ATOM 362 OG1 THR E 83 -6.508 14.186 16.302 1.00 24.11 O ATOM 363 CG2 THR E 83 -6.474 16.732 15.868 1.00 22.86 C ATOM 364 N VAL E 84 -3.539 16.710 13.644 1.00 13.17 N ATOM 365 CA VAL E 84 -2.611 17.779 13.345 1.00 15.68 C ATOM 366 C VAL E 84 -3.211 19.104 13.804 1.00 12.88 C ATOM 367 O VAL E 84 -4.456 19.235 13.824 1.00 20.81 O ATOM 368 CB VAL E 84 -2.188 17.757 11.859 1.00 19.42 C ATOM 369 CG1 VAL E 84 -1.066 18.766 11.596 1.00 24.00 C ATOM 370 CG2 VAL E 84 -1.561 16.400 11.508 1.00 20.37 C ATOM 371 N LEU E 85 -2.332 19.998 14.226 1.00 11.43 N ATOM 372 CA LEU E 85 -2.743 21.355 14.573 1.00 11.92 C ATOM 373 C LEU E 85 -2.219 22.271 13.481 1.00 9.27 C ATOM 374 O LEU E 85 -3.058 23.002 12.871 1.00 13.38 O ATOM 375 CB LEU E 85 -2.305 21.813 15.987 1.00 11.39 C ATOM 376 CG LEU E 85 -3.078 21.137 17.135 1.00 11.32 C ATOM 377 CD1 LEU E 85 -2.312 21.557 18.402 1.00 9.67 C ATOM 378 CD2 LEU E 85 -4.520 21.606 17.103 1.00 8.25 C ATOM 379 N GLY E 86 -0.908 22.271 13.302 1.00 13.77 N ATOM 380 CA GLY E 86 -0.318 23.122 12.269 1.00 11.52 C ATOM 381 C GLY E 86 1.204 23.089 12.281 1.00 11.65 C ATOM 382 O GLY E 86 1.749 22.135 12.839 1.00 13.31 O ATOM 383 N THR E 87 1.842 24.060 11.676 1.00 11.29 N ATOM 384 CA THR E 87 3.278 24.141 11.588 1.00 10.19 C ATOM 385 C THR E 87 3.843 25.488 12.054 1.00 9.83 C ATOM 386 O THR E 87 3.177 26.508 11.851 1.00 10.12 O ATOM 387 CB THR E 87 3.716 23.874 10.066 1.00 16.31 C ATOM 388 OG1 THR E 87 2.909 24.867 9.361 1.00 26.15 O ATOM 389 CG2 THR E 87 3.270 22.468 9.624 1.00 22.57 C ATOM 390 N THR E 88 4.988 25.363 12.700 1.00 10.04 N ATOM 391 CA THR E 88 5.662 26.557 13.230 1.00 9.75 C ATOM 392 C THR E 88 5.948 27.598 12.134 1.00 14.75 C ATOM 393 O THR E 88 6.543 27.211 11.118 1.00 8.64 O ATOM 394 CB THR E 88 7.021 26.186 13.923 1.00 16.11 C ATOM 395 OG1 THR E 88 6.633 25.096 14.836 1.00 12.93 O ATOM 396 CG2 THR E 88 7.649 27.385 14.593 1.00 11.97 C ATOM 397 N SER E 89 5.525 28.787 12.413 1.00 10.03 N ATOM 398 CA SER E 89 5.699 29.942 11.516 1.00 9.11 C ATOM 399 C SER E 89 6.745 30.907 12.030 1.00 10.17 C ATOM 400 O SER E 89 7.270 31.731 11.229 1.00 9.91 O ATOM 401 CB SER E 89 4.372 30.646 11.229 1.00 12.82 C ATOM 402 OG SER E 89 3.495 29.784 10.544 1.00 22.28 O ATOM 403 N GLY E 90 7.069 30.864 13.349 1.00 5.57 N ATOM 404 CA GLY E 90 8.079 31.796 13.808 1.00 8.82 C ATOM 405 C GLY E 90 8.510 31.387 15.226 1.00 7.71 C ATOM 406 O GLY E 90 7.691 30.695 15.856 1.00 11.44 O ATOM 407 N SER E 91 9.735 31.752 15.493 1.00 9.12 N ATOM 408 CA SER E 91 10.264 31.409 16.860 1.00 9.49 C ATOM 409 C SER E 91 11.315 32.385 17.267 1.00 13.87 C ATOM 410 O SER E 91 12.290 32.750 16.537 1.00 9.99 O ATOM 411 CB SER E 91 10.692 29.964 16.808 1.00 10.40 C ATOM 412 OG SER E 91 11.329 29.517 17.972 1.00 18.23 O ATOM 413 N SER E 93 11.165 32.843 18.518 1.00 10.46 N ATOM 414 CA SER E 93 12.132 33.791 19.108 1.00 10.17 C ATOM 415 C SER E 93 12.568 33.295 20.494 1.00 12.08 C ATOM 416 O SER E 93 11.779 33.470 21.435 1.00 12.26 O ATOM 417 CB SER E 93 11.534 35.193 19.163 1.00 10.42 C ATOM 418 OG SER E 93 12.625 36.065 19.450 1.00 15.58 O ATOM 419 N PHE E 94 13.709 32.636 20.522 1.00 8.55 N ATOM 420 CA PHE E 94 14.284 32.140 21.797 1.00 9.91 C ATOM 421 C PHE E 94 15.764 31.851 21.534 1.00 12.44 C ATOM 422 O PHE E 94 16.053 31.207 20.506 1.00 12.59 O ATOM 423 CB PHE E 94 13.575 30.853 22.272 1.00 8.94 C ATOM 424 CG PHE E 94 14.186 30.259 23.515 1.00 10.44 C ATOM 425 CD1 PHE E 94 13.831 30.760 24.766 1.00 8.53 C ATOM 426 CD2 PHE E 94 15.124 29.245 23.419 1.00 8.70 C ATOM 427 CE1 PHE E 94 14.419 30.253 25.954 1.00 9.81 C ATOM 428 CE2 PHE E 94 15.777 28.743 24.563 1.00 11.57 C ATOM 429 CZ PHE E 94 15.343 29.223 25.818 1.00 5.10 C ATOM 430 N PRO E 99A 16.692 32.167 22.399 1.00 13.89 N ATOM 431 CA PRO E 99A 16.505 32.876 23.674 1.00 10.14 C ATOM 432 C PRO E 99A 16.355 34.369 23.431 1.00 8.67 C ATOM 433 O PRO E 99A 15.954 34.795 22.323 1.00 9.56 O ATOM 434 CB PRO E 99A 17.793 32.445 24.388 1.00 11.23 C ATOM 435 CG PRO E 99A 18.875 32.467 23.328 1.00 10.72 C ATOM 436 CD PRO E 99A 18.113 31.818 22.160 1.00 12.40 C ATOM 437 N ASN E 100 16.698 35.182 24.423 1.00 10.55 N ATOM 438 CA ASN E 100 16.566 36.659 24.336 1.00 10.80 C ATOM 439 C ASN E 100 15.099 36.926 24.607 1.00 9.27 C ATOM 440 O ASN E 100 14.829 37.608 25.619 1.00 13.19 O ATOM 441 CB ASN E 100 17.127 37.379 23.128 1.00 13.68 C ATOM 442 CG ASN E 100 18.529 36.959 22.706 1.00 31.46 C ATOM 443 OD1 ASN E 100 19.445 36.888 23.543 1.00 37.07 O ATOM 444 ND2 ASN E 100 18.718 36.676 21.411 1.00 34.36 N ATOM 445 N ASN E 101 14.197 36.501 23.714 1.00 8.99 N ATOM 446 CA ASN E 101 12.758 36.539 23.985 1.00 8.23 C ATOM 447 C ASN E 101 12.357 35.056 24.296 1.00 6.61 C ATOM 448 O ASN E 101 13.257 34.206 24.220 1.00 8.61 O ATOM 449 CB ASN E 101 11.900 37.068 22.825 1.00 9.17 C ATOM 450 CG ASN E 101 12.347 38.458 22.415 1.00 14.99 C ATOM 451 OD1 ASN E 101 12.331 39.374 23.248 1.00 14.79 O ATOM 452 ND2 ASN E 101 12.695 38.649 21.144 1.00 15.65 N ATOM 453 N ASP E 102 11.044 34.849 24.463 1.00 5.85 N ATOM 454 CA ASP E 102 10.571 33.448 24.547 1.00 7.78 C ATOM 455 C ASP E 102 9.177 33.404 24.005 1.00 6.13 C ATOM 456 O ASP E 102 8.197 33.263 24.778 1.00 6.03 O ATOM 457 CB ASP E 102 10.715 32.936 26.009 1.00 4.50 C ATOM 458 CG ASP E 102 10.675 31.420 26.073 1.00 11.75 C ATOM 459 OD1 ASP E 102 10.903 30.793 27.117 1.00 9.40 O ATOM 460 OD2 ASP E 102 10.414 30.782 25.021 1.00 6.82 O ATOM 461 N TYR E 103 8.935 33.497 22.686 1.00 5.04 N ATOM 462 CA TYR E 103 7.652 33.372 22.060 1.00 5.76 C ATOM 463 C TYR E 103 7.851 32.712 20.658 1.00 2.72 C ATOM 464 O TYR E 103 8.977 32.821 20.160 1.00 4.85 O ATOM 465 CB TYR E 103 6.840 34.658 22.036 1.00 7.10 C ATOM 466 CG TYR E 103 7.558 35.771 21.287 1.00 7.90 C ATOM 467 CD1 TYR E 103 8.028 36.899 21.989 1.00 10.39 C ATOM 468 CD2 TYR E 103 7.716 35.722 19.901 1.00 8.31 C ATOM 469 CE1 TYR E 103 8.706 37.913 21.319 1.00 13.97 C ATOM 470 CE2 TYR E 103 8.392 36.746 19.227 1.00 11.25 C ATOM 471 CZ TYR E 103 8.821 37.853 19.920 1.00 15.37 C ATOM 472 OH TYR E 103 9.447 38.889 19.271 1.00 14.25 O ATOM 473 N GLY E 104 6.832 31.998 20.299 1.00 5.52 N ATOM 474 CA GLY E 104 6.772 31.311 18.944 1.00 7.20 C ATOM 475 C GLY E 104 5.310 31.382 18.534 1.00 8.99 C ATOM 476 O GLY E 104 4.330 31.551 19.323 1.00 5.53 O ATOM 477 N ILE E 105 5.055 31.044 17.255 1.00 5.46 N ATOM 478 CA ILE E 105 3.722 31.120 16.693 1.00 5.29 C ATOM 479 C ILE E 105 3.619 29.942 15.645 1.00 4.62 C ATOM 480 O ILE E 105 4.614 29.664 14.983 1.00 5.66 O ATOM 481 CB ILE E 105 3.466 32.516 16.023 1.00 8.00 C ATOM 482 CG1 ILE E 105 1.997 32.587 15.601 1.00 6.98 C ATOM 483 CG2 ILE E 105 4.506 32.696 14.804 1.00 7.50 C ATOM 484 CD1 ILE E 105 1.523 34.010 15.151 1.00 12.10 C ATOM 485 N VAL E 106 2.464 29.359 15.748 1.00 7.69 N ATOM 486 CA VAL E 106 2.129 28.181 14.919 1.00 6.32 C ATOM 487 C VAL E 106 0.902 28.498 14.087 1.00 8.72 C ATOM 488 O VAL E 106 -0.178 28.847 14.609 1.00 9.78 O ATOM 489 CB VAL E 106 1.829 26.966 15.804 1.00 6.84 C ATOM 490 CG1 VAL E 106 1.499 25.706 14.999 1.00 9.26 C ATOM 491 CG2 VAL E 106 3.006 26.579 16.709 1.00 6.95 C ATOM 492 N ARG E 107 1.055 28.203 12.791 1.00 12.25 N ATOM 493 CA ARG E 107 -0.079 28.438 11.867 1.00 12.97 C ATOM 494 C ARG E 107 -0.985 27.227 11.783 1.00 12.48 C ATOM 495 O ARG E 107 -0.495 26.088 11.516 1.00 14.89 O ATOM 496 CB ARG E 107 0.489 28.814 10.476 1.00 17.05 C ATOM 497 CG ARG E 107 -0.658 29.201 9.552 1.00 21.11 C ATOM 498 CD ARG E 107 -0.184 29.664 8.201 1.00 31.53 C ATOM 499 NE ARG E 107 0.742 28.688 7.631 1.00 36.68 N ATOM 500 CZ ARG E 107 0.327 27.565 7.017 1.00 42.08 C ATOM 501 NH1 ARG E 107 -0.968 27.391 6.754 1.00 36.18 N ATOM 502 NH2 ARG E 107 1.254 26.638 6.746 1.00 37.06 N ATOM 503 N TYR E 108 -2.274 27.396 12.062 1.00 12.66 N ATOM 504 CA TYR E 108 -3.220 26.273 12.034 1.00 13.18 C ATOM 505 C TYR E 108 -3.312 25.744 10.568 1.00 13.86 C ATOM 506 O TYR E 108 -3.262 26.595 9.667 1.00 13.97 O ATOM 507 CB TYR E 108 -4.624 26.731 12.461 1.00 12.64 C ATOM 508 CG TYR E 108 -4.795 26.682 13.967 1.00 15.06 C ATOM 509 CD1 TYR E 108 -4.712 27.854 14.720 1.00 15.32 C ATOM 510 CD2 TYR E 108 -5.101 25.472 14.573 1.00 17.88 C ATOM 511 CE1 TYR E 108 -4.925 27.794 16.115 1.00 12.80 C ATOM 512 CE2 TYR E 108 -5.341 25.385 15.959 1.00 18.41 C ATOM 513 CZ TYR E 108 -5.198 26.551 16.701 1.00 19.28 C ATOM 514 OH TYR E 108 -5.383 26.464 18.064 1.00 12.95 O ATOM 515 N THR E 109 -3.261 24.430 10.476 1.00 17.56 N ATOM 516 CA THR E 109 -3.412 23.760 9.181 1.00 20.13 C ATOM 517 C THR E 109 -4.647 22.871 9.305 1.00 21.11 C ATOM 518 O THR E 109 -5.104 22.342 8.289 1.00 23.45 O ATOM 519 CB THR E 109 -2.196 22.937 8.627 1.00 20.95 C ATOM 520 OG1 THR E 109 -1.877 21.939 9.639 1.00 21.62 O ATOM 521 CG2 THR E 109 -0.939 23.754 8.285 1.00 21.24 C ATOM 522 N ASN E 110 -5.170 22.669 10.500 1.00 19.13 N ATOM 523 CA ASN E 110 -6.355 21.846 10.771 1.00 18.49 C ATOM 524 C ASN E 110 -7.624 22.691 10.624 1.00 24.51 C ATOM 525 O ASN E 110 -7.821 23.683 11.341 1.00 22.92 O ATOM 526 CB ASN E 110 -6.196 21.208 12.142 1.00 22.26 C ATOM 527 CG ASN E 110 -7.346 20.341 12.560 1.00 19.84 C ATOM 528 OD1 ASN E 110 -7.222 19.306 13.222 1.00 29.21 O ATOM 529 ND2 ASN E 110 -8.525 20.767 12.106 1.00 21.03 N ATOM 530 N THR E 111 -8.504 22.282 9.715 1.00 27.61 N ATOM 531 CA THR E 111 -9.737 22.953 9.357 1.00 28.90 C ATOM 532 C THR E 111 -10.959 22.642 10.221 1.00 29.56 C ATOM 533 O THR E 111 -11.852 23.509 10.269 1.00 33.89 O ATOM 534 CB THR E 111 -10.129 22.746 7.818 1.00 28.35 C ATOM 535 OG1 THR E 111 -10.271 21.296 7.651 1.00 33.84 O ATOM 536 CG2 THR E 111 -9.100 23.302 6.830 1.00 25.58 C ATOM 537 N THR E 112 -11.033 21.492 10.839 1.00 30.50 N ATOM 538 CA THR E 112 -12.149 21.083 11.668 1.00 31.89 C ATOM 539 C THR E 112 -12.050 21.497 13.138 1.00 31.37 C ATOM 540 O THR E 112 -13.083 21.890 13.704 1.00 32.54 O ATOM 541 CB THR E 112 -12.370 19.518 11.544 1.00 35.71 C ATOM 542 OG1 THR E 112 -11.047 18.902 11.628 1.00 36.53 O ATOM 543 CG2 THR E 112 -13.097 19.137 10.249 1.00 38.39 C ATOM 544 N ILE E 113 -10.870 21.410 13.720 1.00 28.94 N ATOM 545 CA ILE E 113 -10.710 21.715 15.170 1.00 24.37 C ATOM 546 C ILE E 113 -11.189 23.122 15.509 1.00 21.60 C ATOM 547 O ILE E 113 -10.826 24.087 14.836 1.00 22.11 O ATOM 548 CB ILE E 113 -9.209 21.421 15.545 1.00 23.11 C ATOM 549 CG1 ILE E 113 -9.092 20.952 17.015 1.00 26.07 C ATOM 550 CG2 ILE E 113 -8.248 22.599 15.270 1.00 24.79 C ATOM 551 CD1 ILE E 113 -7.675 20.521 17.474 1.00 26.05 C ATOM 552 N PRO E 114 -12.006 23.220 16.549 1.00 23.16 N ATOM 553 CA PRO E 114 -12.507 24.523 17.039 1.00 23.03 C ATOM 554 C PRO E 114 -11.304 25.286 17.621 1.00 20.76 C ATOM 555 O PRO E 114 -10.409 24.648 18.187 1.00 17.58 O ATOM 556 CB PRO E 114 -13.548 24.169 18.099 1.00 25.33 C ATOM 557 CG PRO E 114 -13.579 22.680 18.243 1.00 22.92 C ATOM 558 CD PRO E 114 -12.442 22.102 17.410 1.00 22.99 C ATOM 559 N LYS E 115 -11.207 26.562 17.310 1.00 21.89 N ATOM 560 CA LYS E 115 -10.121 27.445 17.737 1.00 18.99 C ATOM 561 C LYS E 115 -10.670 28.568 18.613 1.00 17.89 C ATOM 562 O LYS E 115 -10.808 29.741 18.211 1.00 18.18 O ATOM 563 CB LYS E 115 -9.399 28.034 16.509 1.00 19.43 C ATOM 564 CG LYS E 115 -8.705 26.949 15.657 1.00 23.10 C ATOM 565 CD LYS E 115 -8.558 27.429 14.226 1.00 26.90 C ATOM 566 CE LYS E 115 -8.135 26.371 13.226 1.00 29.23 C ATOM 567 NZ LYS E 115 -9.226 25.385 12.987 1.00 30.12 N ATOM 568 N ASP E 116 -11.034 28.170 19.817 1.00 17.57 N ATOM 569 CA ASP E 116 -11.643 29.070 20.825 1.00 16.10 C ATOM 570 C ASP E 116 -10.729 30.210 21.275 1.00 14.71 C ATOM 571 O ASP E 116 -9.563 29.981 21.566 1.00 12.31 O ATOM 572 CB ASP E 116 -12.137 28.247 21.969 1.00 20.85 C ATOM 573 CG ASP E 116 -13.252 27.276 21.626 1.00 32.16 C ATOM 574 OD1 ASP E 116 -13.918 27.385 20.586 1.00 33.02 O ATOM 575 OD2 ASP E 116 -13.390 26.382 22.491 1.00 32.74 O ATOM 576 N GLY E 117 -11.347 31.376 21.399 1.00 15.16 N ATOM 577 CA GLY E 117 -10.656 32.608 21.817 1.00 12.28 C ATOM 578 C GLY E 117 -10.774 32.712 23.351 1.00 15.47 C ATOM 579 O GLY E 117 -11.195 33.770 23.854 1.00 16.03 O ATOM 580 N THR E 118 -10.457 31.605 23.977 1.00 14.10 N ATOM 581 CA THR E 118 -10.558 31.507 25.440 1.00 14.03 C ATOM 582 C THR E 118 -9.362 30.787 26.009 1.00 13.07 C ATOM 583 O THR E 118 -8.480 30.302 25.284 1.00 15.30 O ATOM 584 CB THR E 118 -11.866 30.684 25.866 1.00 15.93 C ATOM 585 OG1 THR E 118 -11.588 29.261 25.571 1.00 19.03 O ATOM 586 CG2 THR E 118 -13.164 31.109 25.185 1.00 13.38 C ATOM 587 N VAL E 119 -9.348 30.782 27.340 1.00 11.91 N ATOM 588 CA VAL E 119 -8.372 30.057 28.149 1.00 10.44 C ATOM 589 C VAL E 119 -9.271 29.086 28.946 1.00 12.13 C ATOM 590 O VAL E 119 -9.914 29.523 29.927 1.00 11.02 O ATOM 591 CB VAL E 119 -7.521 30.956 29.054 1.00 7.58 C ATOM 592 CG1 VAL E 119 -6.610 30.057 29.923 1.00 8.81 C ATOM 593 CG2 VAL E 119 -6.686 31.949 28.273 1.00 11.35 C ATOM 594 N GLY E 120 -9.305 27.827 28.480 1.00 12.67 N ATOM 595 CA GLY E 120 -10.218 26.878 29.213 1.00 14.16 C ATOM 596 C GLY E 120 -11.572 27.571 28.966 1.00 20.13 C ATOM 597 O GLY E 120 -11.806 28.040 27.819 1.00 21.82 O ATOM 598 N GLY E 121 -12.469 27.582 29.915 1.00 19.82 N ATOM 599 CA GLY E 121 -13.743 28.301 29.508 1.00 24.79 C ATOM 600 C GLY E 121 -13.687 29.822 29.464 1.00 23.61 C ATOM 601 O GLY E 121 -14.703 30.466 29.050 1.00 26.17 O ATOM 602 N GLN E 122 -12.599 30.439 29.895 1.00 18.45 N ATOM 603 CA GLN E 122 -12.542 31.900 30.086 1.00 17.05 C ATOM 604 C GLN E 122 -12.332 32.788 28.898 1.00 15.32 C ATOM 605 O GLN E 122 -11.269 32.728 28.261 1.00 13.28 O ATOM 606 CB GLN E 122 -11.558 32.150 31.261 1.00 14.59 C ATOM 607 CG GLN E 122 -11.150 33.601 31.481 1.00 21.08 C ATOM 608 CD GLN E 122 -12.237 34.484 32.046 1.00 26.47 C ATOM 609 OE1 GLN E 122 -12.946 34.075 32.959 1.00 29.67 O ATOM 610 NE2 GLN E 122 -12.422 35.672 31.477 1.00 26.76 N ATOM 611 N ASP E 123 -13.257 33.742 28.719 1.00 13.53 N ATOM 612 CA ASP E 123 -13.146 34.680 27.579 1.00 15.41 C ATOM 613 C ASP E 123 -11.955 35.607 27.655 1.00 14.33 C ATOM 614 O ASP E 123 -11.613 36.098 28.755 1.00 13.72 O ATOM 615 CB ASP E 123 -14.491 35.438 27.528 1.00 18.76 C ATOM 616 CG ASP E 123 -14.653 36.043 26.137 1.00 33.21 C ATOM 617 OD1 ASP E 123 -15.071 37.210 26.057 1.00 40.82 O ATOM 618 OD2 ASP E 123 -14.340 35.280 25.196 1.00 33.90 O ATOM 619 N ILE E 124 -11.270 35.847 26.583 1.00 11.41 N ATOM 620 CA ILE E 124 -10.105 36.741 26.480 1.00 11.55 C ATOM 621 C ILE E 124 -10.476 37.793 25.424 1.00 12.73 C ATOM 622 O ILE E 124 -10.902 37.324 24.360 1.00 15.46 O ATOM 623 CB ILE E 124 -8.806 35.978 26.069 1.00 12.60 C ATOM 624 CG1 ILE E 124 -8.363 35.067 27.249 1.00 13.28 C ATOM 625 CG2 ILE E 124 -7.729 36.975 25.579 1.00 15.40 C ATOM 626 CD1 ILE E 124 -7.846 35.814 28.524 1.00 14.87 C ATOM 627 N THR E 125 -10.423 39.058 25.766 1.00 12.70 N ATOM 628 CA THR E 125 -10.902 40.067 24.790 1.00 16.26 C ATOM 629 C THR E 125 -9.876 41.097 24.463 1.00 17.43 C ATOM 630 O THR E 125 -10.124 41.866 23.503 1.00 19.55 O ATOM 631 CB THR E 125 -12.211 40.737 25.404 1.00 18.76 C ATOM 632 OG1 THR E 125 -11.717 41.533 26.531 1.00 21.96 O ATOM 633 CG2 THR E 125 -13.291 39.751 25.834 1.00 23.07 C ATOM 634 N SER E 126 -8.796 41.239 25.200 1.00 16.71 N ATOM 635 CA SER E 126 -7.740 42.209 24.957 1.00 14.38 C ATOM 636 C SER E 126 -6.430 41.708 25.543 1.00 12.22 C ATOM 637 O SER E 126 -6.371 40.666 26.185 1.00 14.94 O ATOM 638 CB SER E 126 -8.049 43.600 25.551 1.00 18.73 C ATOM 639 OG SER E 126 -8.123 43.403 26.974 1.00 18.33 O ATOM 640 N ALA E 127 -5.381 42.438 25.248 1.00 11.28 N ATOM 641 CA ALA E 127 -4.025 42.155 25.734 1.00 13.10 C ATOM 642 C ALA E 127 -3.655 43.371 26.591 1.00 13.02 C ATOM 643 O ALA E 127 -4.115 44.488 26.229 1.00 15.84 O ATOM 644 CB ALA E 127 -3.063 41.855 24.631 1.00 11.62 C ATOM 645 N ALA E 128 -2.899 43.196 27.639 1.00 11.75 N ATOM 646 CA ALA E 128 -2.547 44.319 28.536 1.00 11.53 C ATOM 647 C ALA E 128 -1.127 44.178 29.022 1.00 16.20 C ATOM 648 O ALA E 128 -0.623 43.027 28.898 1.00 12.15 O ATOM 649 CB ALA E 128 -3.611 44.401 29.644 1.00 9.93 C ATOM 650 N ASN E 129 -0.528 45.235 29.580 1.00 12.93 N ATOM 651 CA ASN E 129 0.852 45.044 30.090 1.00 13.41 C ATOM 652 C ASN E 129 0.742 44.663 31.584 1.00 9.53 C ATOM 653 O ASN E 129 -0.227 45.148 32.158 1.00 8.23 O ATOM 654 CB ASN E 129 1.792 46.211 29.835 1.00 23.00 C ATOM 655 CG ASN E 129 2.208 46.211 28.352 1.00 29.63 C ATOM 656 OD1 ASN E 129 2.865 45.273 27.858 1.00 32.77 O ATOM 657 ND2 ASN E 129 1.764 47.280 27.711 1.00 29.65 N ATOM 658 N ALA E 130 1.662 43.823 31.999 1.00 11.97 N ATOM 659 CA ALA E 130 1.625 43.431 33.453 1.00 12.15 C ATOM 660 C ALA E 130 2.103 44.641 34.254 1.00 10.49 C ATOM 661 O ALA E 130 2.886 45.453 33.752 1.00 9.38 O ATOM 662 CB ALA E 130 2.599 42.286 33.624 1.00 11.02 C ATOM 663 N THR E 131 1.664 44.706 35.509 1.00 6.62 N ATOM 664 CA THR E 131 2.122 45.742 36.442 1.00 6.66 C ATOM 665 C THR E 131 2.449 45.055 37.757 1.00 8.17 C ATOM 666 O THR E 131 1.826 43.998 38.052 1.00 5.23 O ATOM 667 CB THR E 131 0.972 46.838 36.561 1.00 7.35 C ATOM 668 OG1 THR E 131 -0.232 46.140 36.996 1.00 6.30 O ATOM 669 CG2 THR E 131 0.820 47.640 35.258 1.00 10.68 C ATOM 670 N VAL E 132 3.334 45.650 38.534 1.00 7.44 N ATOM 671 CA VAL E 132 3.640 45.006 39.853 1.00 9.29 C ATOM 672 C VAL E 132 2.372 45.017 40.718 1.00 8.81 C ATOM 673 O VAL E 132 1.697 46.058 40.742 1.00 9.52 O ATOM 674 CB VAL E 132 4.870 45.720 40.427 1.00 10.07 C ATOM 675 CG1 VAL E 132 5.064 45.306 41.897 1.00 14.59 C ATOM 676 CG2 VAL E 132 6.127 45.546 39.622 1.00 17.29 C ATOM 677 N GLY E 133 2.018 43.889 41.343 1.00 7.90 N ATOM 678 CA GLY E 133 0.770 43.856 42.156 1.00 6.78 C ATOM 679 C GLY E 133 -0.441 43.305 41.443 1.00 4.66 C ATOM 680 O GLY E 133 -1.483 43.011 42.049 1.00 7.36 O ATOM 681 N MET E 134 -0.389 43.114 40.116 1.00 5.04 N ATOM 682 CA MET E 134 -1.517 42.629 39.335 1.00 4.45 C ATOM 683 C MET E 134 -1.799 41.119 39.678 1.00 6.92 C ATOM 684 O MET E 134 -0.882 40.378 39.821 1.00 11.19 O ATOM 685 CB MET E 134 -1.201 42.793 37.829 1.00 7.03 C ATOM 686 CG MET E 134 -2.438 42.400 37.048 1.00 8.58 C ATOM 687 SD MET E 134 -1.951 42.308 35.234 1.00 13.14 S ATOM 688 CE MET E 134 -2.300 44.003 34.772 1.00 14.34 C ATOM 689 N ALA E 135 -3.073 40.868 39.960 1.00 5.79 N ATOM 690 CA ALA E 135 -3.526 39.483 40.219 1.00 2.98 C ATOM 691 C ALA E 135 -3.638 38.846 38.821 1.00 4.15 C ATOM 692 O ALA E 135 -4.289 39.402 37.908 1.00 8.38 O ATOM 693 CB ALA E 135 -4.909 39.582 40.893 1.00 7.74 C ATOM 694 N VAL E 136 -3.022 37.684 38.701 1.00 7.26 N ATOM 695 CA VAL E 136 -2.995 36.975 37.378 1.00 5.39 C ATOM 696 C VAL E 136 -3.266 35.487 37.653 1.00 7.20 C ATOM 697 O VAL E 136 -3.265 34.936 38.737 1.00 8.04 O ATOM 698 CB VAL E 136 -1.593 37.194 36.769 1.00 5.92 C ATOM 699 CG1 VAL E 136 -1.283 38.622 36.247 1.00 5.26 C ATOM 700 CG2 VAL E 136 -0.513 36.670 37.733 1.00 7.67 C ATOM 701 N THR E 137 -3.521 34.811 36.510 1.00 4.61 N ATOM 702 CA THR E 137 -3.845 33.383 36.522 1.00 6.69 C ATOM 703 C THR E 137 -3.094 32.712 35.406 1.00 6.76 C ATOM 704 O THR E 137 -3.066 33.355 34.350 1.00 5.05 O ATOM 705 CB THR E 137 -5.401 33.263 36.231 1.00 10.76 C ATOM 706 OG1 THR E 137 -6.130 34.102 37.203 1.00 11.63 O ATOM 707 CG2 THR E 137 -5.933 31.823 36.346 1.00 8.48 C ATOM 708 N ARG E 138 -2.672 31.502 35.649 1.00 5.86 N ATOM 709 CA ARG E 138 -1.926 30.738 34.597 1.00 5.46 C ATOM 710 C ARG E 138 -2.747 29.452 34.354 1.00 10.00 C ATOM 711 O ARG E 138 -3.315 28.847 35.282 1.00 10.88 O ATOM 712 CB ARG E 138 -0.529 30.373 35.043 1.00 7.16 C ATOM 713 CG ARG E 138 0.371 29.539 34.107 1.00 3.62 C ATOM 714 CD ARG E 138 1.618 29.032 34.788 1.00 4.76 C ATOM 715 NE ARG E 138 1.297 28.023 35.808 1.00 2.79 N ATOM 716 CZ ARG E 138 0.569 26.949 35.756 1.00 7.12 C ATOM 717 NH1 ARG E 138 0.036 26.409 34.665 1.00 7.56 N ATOM 718 NH2 ARG E 138 0.286 26.279 36.936 1.00 8.77 N ATOM 719 N ARG E 139 -2.703 28.961 33.114 1.00 5.83 N ATOM 720 CA ARG E 139 -3.329 27.620 32.839 1.00 2.88 C ATOM 721 C ARG E 139 -2.276 26.851 32.035 1.00 4.85 C ATOM 722 O ARG E 139 -1.685 27.456 31.090 1.00 4.11 O ATOM 723 CB ARG E 139 -4.665 27.723 32.130 1.00 6.51 C ATOM 724 CG ARG E 139 -5.349 26.317 31.991 1.00 5.62 C ATOM 725 CD ARG E 139 -6.689 26.551 31.289 1.00 7.94 C ATOM 726 NE ARG E 139 -7.435 25.275 31.325 1.00 11.57 N ATOM 727 CZ ARG E 139 -7.593 24.452 30.285 1.00 19.02 C ATOM 728 NH1 ARG E 139 -8.183 23.253 30.433 1.00 15.18 N ATOM 729 NH2 ARG E 139 -7.190 24.785 29.070 1.00 12.83 N ATOM 730 N GLY E 140 -2.082 25.575 32.409 1.00 5.16 N ATOM 731 CA GLY E 140 -1.046 24.796 31.676 1.00 5.97 C ATOM 732 C GLY E 140 -1.564 23.345 31.588 1.00 4.93 C ATOM 733 O GLY E 140 -2.426 22.964 32.401 1.00 4.68 O ATOM 734 N SER E 141 -0.877 22.604 30.723 1.00 4.32 N ATOM 735 CA SER E 141 -1.410 21.236 30.453 1.00 6.87 C ATOM 736 C SER E 141 -1.027 20.221 31.520 1.00 7.29 C ATOM 737 O SER E 141 -1.677 19.131 31.564 1.00 10.39 O ATOM 738 CB SER E 141 -1.016 20.827 29.010 1.00 5.89 C ATOM 739 OG SER E 141 0.335 20.532 28.970 1.00 9.01 O ATOM 740 N THR E 142 -0.084 20.614 32.397 1.00 4.14 N ATOM 741 CA THR E 142 0.267 19.660 33.497 1.00 5.92 C ATOM 742 C THR E 142 -0.548 19.992 34.752 1.00 7.89 C ATOM 743 O THR E 142 -1.131 19.109 35.382 1.00 5.96 O ATOM 744 CB THR E 142 1.770 19.627 33.860 1.00 3.02 C ATOM 745 OG1 THR E 142 2.417 19.115 32.620 1.00 9.59 O ATOM 746 CG2 THR E 142 2.237 18.722 35.027 1.00 4.77 C ATOM 747 N THR E 143 -0.469 21.268 35.163 1.00 8.63 N ATOM 748 CA THR E 143 -1.066 21.683 36.442 1.00 9.57 C ATOM 749 C THR E 143 -2.426 22.288 36.442 1.00 7.56 C ATOM 750 O THR E 143 -2.959 22.566 37.574 1.00 9.65 O ATOM 751 CB THR E 143 0.006 22.528 37.251 1.00 4.55 C ATOM 752 OG1 THR E 143 0.293 23.738 36.462 1.00 5.79 O ATOM 753 CG2 THR E 143 1.326 21.770 37.542 1.00 7.31 C ATOM 754 N GLY E 156 -2.953 22.577 35.298 1.00 5.39 N ATOM 755 CA GLY E 156 -4.266 23.220 35.206 1.00 6.02 C ATOM 756 C GLY E 156 -4.064 24.703 35.517 1.00 4.54 C ATOM 757 O GLY E 156 -3.044 25.325 35.242 1.00 9.84 O ATOM 758 N THR E 157 -5.056 25.188 36.255 1.00 6.19 N ATOM 759 CA THR E 157 -5.112 26.628 36.589 1.00 4.31 C ATOM 760 C THR E 157 -4.633 27.020 37.972 1.00 7.16 C ATOM 761 O THR E 157 -5.167 26.409 38.952 1.00 6.93 O ATOM 762 CB THR E 157 -6.614 27.069 36.430 1.00 7.28 C ATOM 763 OG1 THR E 157 -7.036 26.786 35.075 1.00 10.49 O ATOM 764 CG2 THR E 157 -6.865 28.547 36.725 1.00 6.24 C ATOM 765 N HIS E 158 -3.734 27.980 38.012 1.00 9.38 N ATOM 766 CA HIS E 158 -3.164 28.449 39.303 1.00 7.76 C ATOM 767 C HIS E 158 -3.130 29.981 39.259 1.00 12.53 C ATOM 768 O HIS E 158 -2.901 30.515 38.151 1.00 9.19 O ATOM 769 CB HIS E 158 -1.785 27.849 39.554 1.00 5.07 C ATOM 770 CG HIS E 158 -1.856 26.382 39.853 1.00 10.79 C ATOM 771 ND1 HIS E 158 -1.957 25.870 41.120 1.00 14.48 N ATOM 772 CD2 HIS E 158 -1.988 25.325 38.984 1.00 10.22 C ATOM 773 CE1 HIS E 158 -2.069 24.556 41.052 1.00 12.74 C ATOM 774 NE2 HIS E 158 -2.052 24.201 39.781 1.00 10.54 N ATOM 775 N SER E 159 -3.293 30.586 40.451 1.00 8.30 N ATOM 776 CA SER E 159 -3.342 32.090 40.451 1.00 8.93 C ATOM 777 C SER E 159 -2.291 32.723 41.319 1.00 10.36 C ATOM 778 O SER E 159 -1.663 32.014 42.120 1.00 11.93 O ATOM 779 CB SER E 159 -4.700 32.581 40.957 1.00 11.32 C ATOM 780 OG SER E 159 -5.721 32.216 40.008 1.00 10.37 O ATOM 781 N GLY E 160 -2.110 34.048 41.224 1.00 7.36 N ATOM 782 CA GLY E 160 -1.040 34.653 42.068 1.00 6.69 C ATOM 783 C GLY E 160 -0.895 36.125 41.614 1.00 4.38 C ATOM 784 O GLY E 160 -1.914 36.588 41.156 1.00 5.84 O ATOM 785 N SER E 161 0.263 36.676 41.845 1.00 8.04 N ATOM 786 CA SER E 161 0.412 38.115 41.491 1.00 6.68 C ATOM 787 C SER E 161 1.777 38.317 40.849 1.00 4.84 C ATOM 788 O SER E 161 2.683 37.515 41.005 1.00 5.29 O ATOM 789 CB SER E 161 0.108 38.922 42.814 1.00 12.30 C ATOM 790 OG SER E 161 1.189 38.676 43.686 1.00 19.79 O ATOM 791 N VAL E 162 1.858 39.413 40.096 1.00 6.37 N ATOM 792 CA VAL E 162 3.117 39.870 39.458 1.00 5.45 C ATOM 793 C VAL E 162 3.940 40.525 40.614 1.00 6.85 C ATOM 794 O VAL E 162 3.341 41.397 41.271 1.00 9.64 O ATOM 795 CB VAL E 162 2.874 40.890 38.335 1.00 4.66 C ATOM 796 CG1 VAL E 162 4.188 41.522 37.793 1.00 2.93 C ATOM 797 CG2 VAL E 162 2.071 40.296 37.199 1.00 8.43 C ATOM 798 N THR E 163 5.168 40.039 40.690 1.00 7.39 N ATOM 799 CA THR E 163 6.063 40.568 41.750 1.00 12.71 C ATOM 800 C THR E 163 7.207 41.397 41.244 1.00 12.16 C ATOM 801 O THR E 163 7.842 42.095 42.080 1.00 15.52 O ATOM 802 CB THR E 163 6.578 39.369 42.646 1.00 11.20 C ATOM 803 OG1 THR E 163 7.460 38.562 41.805 1.00 11.20 O ATOM 804 CG2 THR E 163 5.460 38.567 43.332 1.00 8.09 C ATOM 805 N ALA E 164 7.484 41.343 39.952 1.00 8.92 N ATOM 806 CA ALA E 164 8.576 42.155 39.363 1.00 8.69 C ATOM 807 C ALA E 164 8.429 42.106 37.848 1.00 11.85 C ATOM 808 O ALA E 164 7.795 41.184 37.303 1.00 7.98 O ATOM 809 CB ALA E 164 9.959 41.642 39.785 1.00 13.97 C ATOM 810 N LEU E 165 8.987 43.136 37.199 1.00 11.82 N ATOM 811 CA LEU E 165 8.993 43.262 35.744 1.00 10.60 C ATOM 812 C LEU E 165 10.446 43.338 35.246 1.00 10.42 C ATOM 813 O LEU E 165 11.356 43.632 36.043 1.00 10.99 O ATOM 814 CB LEU E 165 8.306 44.597 35.358 1.00 12.45 C ATOM 815 CG LEU E 165 6.832 44.701 35.788 1.00 15.97 C ATOM 816 CD1 LEU E 165 6.278 46.080 35.434 1.00 18.89 C ATOM 817 CD2 LEU E 165 5.977 43.649 35.095 1.00 16.52 C ATOM 818 N ASN E 166 10.578 43.120 33.963 1.00 8.94 N ATOM 819 CA ASN E 166 11.891 43.229 33.294 1.00 10.90 C ATOM 820 C ASN E 166 12.949 42.367 33.947 1.00 12.94 C ATOM 821 O ASN E 166 14.078 42.858 34.119 1.00 12.56 O ATOM 822 CB ASN E 166 12.337 44.695 33.234 1.00 19.83 C ATOM 823 CG ASN E 166 13.344 44.984 32.122 1.00 31.24 C ATOM 824 OD1 ASN E 166 14.257 45.830 32.298 1.00 38.60 O ATOM 825 ND2 ASN E 166 13.209 44.363 30.951 1.00 27.68 N ATOM 826 N ALA E 167 12.622 41.114 34.266 1.00 8.21 N ATOM 827 CA ALA E 167 13.651 40.263 34.900 1.00 10.79 C ATOM 828 C ALA E 167 14.502 39.527 33.911 1.00 9.81 C ATOM 829 O ALA E 167 14.020 39.200 32.820 1.00 10.55 O ATOM 830 CB ALA E 167 12.862 39.254 35.792 1.00 10.59 C ATOM 831 N THR E 168 15.762 39.282 34.222 1.00 9.17 N ATOM 832 CA THR E 168 16.651 38.491 33.354 1.00 8.75 C ATOM 833 C THR E 168 16.666 37.057 33.919 1.00 9.91 C ATOM 834 O THR E 168 16.857 36.970 35.167 1.00 12.89 O ATOM 835 CB THR E 168 18.143 39.031 33.385 1.00 13.15 C ATOM 836 OG1 THR E 168 17.992 40.367 32.843 1.00 12.26 O ATOM 837 CG2 THR E 168 19.144 38.159 32.624 1.00 11.42 C ATOM 838 N VAL E 169 16.476 36.098 33.083 1.00 9.08 N ATOM 839 CA VAL E 169 16.481 34.675 33.569 1.00 9.68 C ATOM 840 C VAL E 169 17.560 33.971 32.684 1.00 14.60 C ATOM 841 O VAL E 169 17.391 33.950 31.461 1.00 12.86 O ATOM 842 CB VAL E 169 15.116 34.026 33.389 1.00 11.27 C ATOM 843 CG1 VAL E 169 15.020 32.619 34.015 1.00 15.61 C ATOM 844 CG2 VAL E 169 13.996 34.893 33.884 1.00 11.82 C ATOM 845 N ASN E 170 18.479 33.372 33.401 1.00 16.20 N ATOM 846 CA ASN E 170 19.571 32.657 32.696 1.00 14.74 C ATOM 847 C ASN E 170 19.294 31.158 32.804 1.00 15.53 C ATOM 848 O ASN E 170 19.397 30.586 33.876 1.00 17.56 O ATOM 849 CB ASN E 170 20.910 33.137 33.238 1.00 21.23 C ATOM 850 CG ASN E 170 22.131 32.467 32.636 1.00 18.90 C ATOM 851 OD1 ASN E 170 22.101 31.622 31.724 1.00 24.23 O ATOM 852 ND2 ASN E 170 23.313 32.837 33.150 1.00 26.29 N ATOM 853 N TYR E 171 18.892 30.580 31.696 1.00 15.35 N ATOM 854 CA TYR E 171 18.599 29.141 31.644 1.00 19.31 C ATOM 855 C TYR E 171 19.886 28.372 31.321 1.00 17.16 C ATOM 856 O TYR E 171 19.727 27.173 31.094 1.00 21.39 O ATOM 857 CB TYR E 171 17.530 28.803 30.604 1.00 10.62 C ATOM 858 CG TYR E 171 16.154 29.364 30.915 1.00 13.03 C ATOM 859 CD1 TYR E 171 15.562 30.215 29.970 1.00 8.88 C ATOM 860 CD2 TYR E 171 15.472 29.135 32.094 1.00 9.39 C ATOM 861 CE1 TYR E 171 14.288 30.760 30.182 1.00 6.16 C ATOM 862 CE2 TYR E 171 14.173 29.626 32.325 1.00 8.05 C ATOM 863 CZ TYR E 171 13.599 30.460 31.333 1.00 10.22 C ATOM 864 OH TYR E 171 12.370 31.006 31.616 1.00 11.11 O ATOM 865 N GLY E 172 21.031 29.026 31.269 1.00 19.03 N ATOM 866 CA GLY E 172 22.259 28.296 30.971 1.00 21.84 C ATOM 867 C GLY E 172 22.525 28.045 29.496 1.00 24.26 C ATOM 868 O GLY E 172 21.698 28.127 28.600 1.00 22.80 O ATOM 869 N GLY E 173 23.779 27.707 29.257 1.00 29.67 N ATOM 870 CA GLY E 173 24.328 27.369 27.942 1.00 29.76 C ATOM 871 C GLY E 173 24.214 28.590 27.026 1.00 30.25 C ATOM 872 O GLY E 173 24.313 28.389 25.802 1.00 32.22 O ATOM 873 N GLY E 174 24.060 29.757 27.627 1.00 27.78 N ATOM 874 CA GLY E 174 23.915 30.978 26.814 1.00 23.94 C ATOM 875 C GLY E 174 22.436 31.196 26.500 1.00 25.34 C ATOM 876 O GLY E 174 22.155 32.052 25.655 1.00 25.94 O ATOM 877 N ASP E 175 21.540 30.449 27.153 1.00 20.50 N ATOM 878 CA ASP E 175 20.109 30.689 26.922 1.00 17.71 C ATOM 879 C ASP E 175 19.599 31.665 28.014 1.00 14.93 C ATOM 880 O ASP E 175 19.029 31.284 29.066 1.00 17.11 O ATOM 881 CB ASP E 175 19.260 29.446 26.826 1.00 14.53 C ATOM 882 CG ASP E 175 19.486 28.514 25.651 1.00 25.13 C ATOM 883 OD1 ASP E 175 19.179 27.320 25.770 1.00 25.85 O ATOM 884 OD2 ASP E 175 19.950 28.983 24.603 1.00 27.62 O ATOM 885 N VAL E 176 19.793 32.930 27.723 1.00 12.13 N ATOM 886 CA VAL E 176 19.339 34.042 28.552 1.00 13.03 C ATOM 887 C VAL E 176 18.153 34.746 27.866 1.00 9.51 C ATOM 888 O VAL E 176 18.184 35.095 26.675 1.00 13.20 O ATOM 889 CB VAL E 176 20.467 35.029 28.918 1.00 13.50 C ATOM 890 CG1 VAL E 176 19.953 36.065 29.887 1.00 17.34 C ATOM 891 CG2 VAL E 176 21.716 34.260 29.297 1.00 12.47 C ATOM 892 N VAL E 177 17.166 34.980 28.699 1.00 8.80 N ATOM 893 CA VAL E 177 15.931 35.705 28.360 1.00 9.25 C ATOM 894 C VAL E 177 15.879 36.970 29.273 1.00 9.78 C ATOM 895 O VAL E 177 16.286 36.975 30.445 1.00 12.02 O ATOM 896 CB VAL E 177 14.657 34.887 28.384 1.00 10.50 C ATOM 897 CG1 VAL E 177 14.717 33.721 27.352 1.00 11.31 C ATOM 898 CG2 VAL E 177 14.335 34.331 29.763 1.00 11.64 C ATOM 899 N TYR E 178 15.428 37.995 28.564 1.00 7.87 N ATOM 900 CA TYR E 178 15.371 39.331 29.209 1.00 9.84 C ATOM 901 C TYR E 178 13.978 39.930 29.217 1.00 9.28 C ATOM 902 O TYR E 178 13.196 39.560 28.321 1.00 8.37 O ATOM 903 CB TYR E 178 16.266 40.225 28.297 1.00 7.43 C ATOM 904 CG TYR E 178 17.696 39.772 28.245 1.00 10.79 C ATOM 905 CD1 TYR E 178 18.546 40.061 29.321 1.00 12.73 C ATOM 906 CD2 TYR E 178 18.200 39.102 27.125 1.00 11.07 C ATOM 907 CE1 TYR E 178 19.873 39.641 29.325 1.00 12.08 C ATOM 908 CE2 TYR E 178 19.562 38.747 27.089 1.00 9.21 C ATOM 909 CZ TYR E 178 20.360 38.982 28.201 1.00 12.06 C ATOM 910 OH TYR E 178 21.661 38.611 28.145 1.00 16.19 O ATOM 911 N GLY E 179 13.715 40.923 30.102 1.00 7.36 N ATOM 912 CA GLY E 179 12.381 41.566 30.030 1.00 8.20 C ATOM 913 C GLY E 179 11.177 40.754 30.480 1.00 5.22 C ATOM 914 O GLY E 179 10.021 41.015 30.034 1.00 8.73 O ATOM 915 N MET E 180 11.444 39.751 31.317 1.00 5.39 N ATOM 916 CA MET E 180 10.378 38.835 31.732 1.00 6.23 C ATOM 917 C MET E 180 9.597 39.342 32.959 1.00 6.09 C ATOM 918 O MET E 180 10.105 40.034 33.860 1.00 9.15 O ATOM 919 CB MET E 180 10.999 37.477 32.082 1.00 6.98 C ATOM 920 CG MET E 180 11.858 36.894 30.998 1.00 10.90 C ATOM 921 SD MET E 180 10.883 36.670 29.448 1.00 22.30 S ATOM 922 CE MET E 180 10.230 35.051 29.903 1.00 17.98 C ATOM 923 N ILE E 181 8.371 38.846 33.027 1.00 4.03 N ATOM 924 CA ILE E 181 7.460 39.134 34.154 1.00 7.81 C ATOM 925 C ILE E 181 7.738 38.066 35.222 1.00 6.55 C ATOM 926 O ILE E 181 7.721 36.861 34.872 1.00 7.58 O ATOM 927 CB ILE E 181 5.963 39.015 33.700 1.00 5.52 C ATOM 928 CG1 ILE E 181 5.709 40.029 32.549 1.00 4.80 C ATOM 929 CG2 ILE E 181 4.975 39.200 34.924 1.00 4.82 C ATOM 930 CD1 ILE E 181 4.469 39.625 31.700 1.00 9.22 C ATOM 931 N ARG E 182 7.995 38.507 36.458 1.00 5.41 N ATOM 932 CA ARG E 182 8.168 37.570 37.562 1.00 6.61 C ATOM 933 C ARG E 182 6.877 37.439 38.378 1.00 4.77 C ATOM 934 O ARG E 182 6.215 38.437 38.653 1.00 7.15 O ATOM 935 CB ARG E 182 9.313 38.039 38.490 1.00 7.93 C ATOM 936 CG ARG E 182 9.618 36.899 39.526 1.00 12.10 C ATOM 937 CD ARG E 182 10.437 37.570 40.626 1.00 19.20 C ATOM 938 NE ARG E 182 10.894 36.719 41.674 1.00 25.00 N ATOM 939 CZ ARG E 182 12.061 36.207 42.013 1.00 32.46 C ATOM 940 NH1 ARG E 182 13.195 36.490 41.355 1.00 34.15 N ATOM 941 NH2 ARG E 182 12.144 35.351 43.057 1.00 35.04 N ATOM 942 N THR E 183 6.545 36.185 38.769 1.00 4.27 N ATOM 943 CA THR E 183 5.313 36.049 39.562 1.00 3.96 C ATOM 944 C THR E 183 5.573 35.007 40.662 1.00 3.31 C ATOM 945 O THR E 183 6.565 34.239 40.558 1.00 5.96 O ATOM 946 CB THR E 183 4.075 35.569 38.733 1.00 6.87 C ATOM 947 OG1 THR E 183 4.356 34.146 38.434 1.00 7.41 O ATOM 948 CG2 THR E 183 3.939 36.338 37.362 1.00 7.23 C ATOM 949 N ASN E 184 4.564 34.920 41.495 1.00 5.10 N ATOM 950 CA ASN E 184 4.652 33.868 42.563 1.00 7.64 C ATOM 951 C ASN E 184 3.678 32.761 42.212 1.00 9.59 C ATOM 952 O ASN E 184 3.213 32.036 43.140 1.00 8.45 O ATOM 953 CB ASN E 184 4.377 34.506 43.929 1.00 10.79 C ATOM 954 CG ASN E 184 3.007 35.089 44.053 1.00 13.16 C ATOM 955 OD1 ASN E 184 2.125 35.056 43.204 1.00 8.12 O ATOM 956 ND2 ASN E 184 2.667 35.667 45.236 1.00 19.11 N ATOM 957 N VAL E 190 3.338 32.608 40.937 1.00 8.31 N ATOM 958 CA VAL E 190 2.416 31.469 40.558 1.00 6.44 C ATOM 959 C VAL E 190 3.327 30.242 40.291 1.00 8.31 C ATOM 960 O VAL E 190 4.407 30.449 39.705 1.00 9.50 O ATOM 961 CB VAL E 190 1.706 31.845 39.223 1.00 11.50 C ATOM 962 CG1 VAL E 190 0.875 30.722 38.602 1.00 15.75 C ATOM 963 CG2 VAL E 190 0.763 33.034 39.419 1.00 9.92 C ATOM 964 N CYS E 191 2.886 29.032 40.650 1.00 7.72 N ATOM 965 CA CYS E 191 3.758 27.849 40.347 1.00 9.74 C ATOM 966 C CYS E 191 3.526 27.413 38.881 1.00 4.68 C ATOM 967 O CYS E 191 2.495 27.756 38.275 1.00 7.70 O ATOM 968 CB CYS E 191 3.360 26.693 41.311 1.00 10.42 C ATOM 969 SG CYS E 191 1.642 26.202 41.116 1.00 11.64 S ATOM 970 N ALA E 192 4.410 26.524 38.426 1.00 5.44 N ATOM 971 CA ALA E 192 4.272 25.897 37.107 1.00 3.79 C ATOM 972 C ALA E 192 5.268 24.719 37.127 1.00 6.52 C ATOM 973 O ALA E 192 6.228 24.670 37.916 1.00 8.48 O ATOM 974 CB ALA E 192 4.591 26.829 35.912 1.00 7.66 C ATOM 975 N GLU E 192A 4.964 23.727 36.274 1.00 6.68 N ATOM 976 CA GLU E 192A 5.793 22.528 36.211 1.00 4.42 C ATOM 977 C GLU E 192A 5.894 22.102 34.716 1.00 6.05 C ATOM 978 O GLU E 192A 5.090 22.539 33.907 1.00 5.42 O ATOM 979 CB GLU E 192A 5.012 21.383 36.944 1.00 7.11 C ATOM 980 CG GLU E 192A 5.141 21.644 38.458 1.00 7.84 C ATOM 981 CD GLU E 192A 4.302 20.854 39.407 1.00 12.72 C ATOM 982 OE1 GLU E 192A 4.064 21.214 40.570 1.00 11.70 O ATOM 983 OE2 GLU E 192A 3.860 19.785 38.940 1.00 7.99 O ATOM 984 N PRO E 192B 6.810 21.208 34.481 1.00 5.81 N ATOM 985 CA PRO E 192B 7.100 20.739 33.095 1.00 4.98 C ATOM 986 C PRO E 192B 5.848 20.331 32.413 1.00 7.01 C ATOM 987 O PRO E 192B 5.010 19.589 32.931 1.00 7.99 O ATOM 988 CB PRO E 192B 8.156 19.665 33.274 1.00 5.07 C ATOM 989 CG PRO E 192B 8.903 20.140 34.517 1.00 6.43 C ATOM 990 CD PRO E 192B 7.783 20.609 35.418 1.00 5.25 C ATOM 991 N GLY E 193 5.702 20.832 31.190 1.00 3.85 N ATOM 992 CA GLY E 193 4.476 20.663 30.381 1.00 3.34 C ATOM 993 C GLY E 193 3.697 21.999 30.281 1.00 3.87 C ATOM 994 O GLY E 193 2.804 22.130 29.404 1.00 5.90 O ATOM 995 N ASP E 194 3.955 22.817 31.297 1.00 5.06 N ATOM 996 CA ASP E 194 3.221 24.098 31.393 1.00 2.29 C ATOM 997 C ASP E 194 3.778 25.210 30.468 1.00 3.87 C ATOM 998 O ASP E 194 3.083 26.257 30.317 1.00 3.08 O ATOM 999 CB ASP E 194 3.120 24.583 32.863 1.00 2.20 C ATOM 1000 CG ASP E 194 2.206 23.754 33.744 1.00 4.16 C ATOM 1001 OD1 ASP E 194 2.382 23.836 34.979 1.00 6.06 O ATOM 1002 OD2 ASP E 194 1.288 23.067 33.270 1.00 5.91 O ATOM 1003 N SER E 195 4.952 24.959 29.958 1.00 2.82 N ATOM 1004 CA SER E 195 5.567 25.984 29.054 1.00 7.81 C ATOM 1005 C SER E 195 4.574 26.404 27.950 1.00 4.68 C ATOM 1006 O SER E 195 3.818 25.586 27.436 1.00 4.44 O ATOM 1007 CB SER E 195 6.775 25.439 28.313 1.00 6.20 C ATOM 1008 OG SER E 195 7.941 25.472 29.050 1.00 6.85 O ATOM 1009 N GLY E 196 4.625 27.696 27.655 1.00 2.00 N ATOM 1010 CA GLY E 196 3.776 28.345 26.667 1.00 4.31 C ATOM 1011 C GLY E 196 2.335 28.645 27.022 1.00 5.63 C ATOM 1012 O GLY E 196 1.650 29.359 26.276 1.00 9.12 O ATOM 1013 N GLY E 197 1.887 28.170 28.165 1.00 6.14 N ATOM 1014 CA GLY E 197 0.499 28.410 28.596 1.00 3.99 C ATOM 1015 C GLY E 197 0.275 29.915 28.890 1.00 5.13 C ATOM 1016 O GLY E 197 1.287 30.602 29.189 1.00 5.37 O ATOM 1017 N PRO E 198 -0.979 30.286 28.886 1.00 5.22 N ATOM 1018 CA PRO E 198 -1.303 31.687 29.118 1.00 4.19 C ATOM 1019 C PRO E 198 -1.218 32.183 30.556 1.00 5.06 C ATOM 1020 O PRO E 198 -1.563 31.420 31.481 1.00 6.47 O ATOM 1021 CB PRO E 198 -2.784 31.791 28.691 1.00 4.62 C ATOM 1022 CG PRO E 198 -3.349 30.422 29.022 1.00 4.14 C ATOM 1023 CD PRO E 198 -2.187 29.452 28.711 1.00 4.03 C ATOM 1024 N LEU E 199 -0.882 33.470 30.628 1.00 5.06 N ATOM 1025 CA LEU E 199 -0.991 34.173 31.959 1.00 3.43 C ATOM 1026 C LEU E 199 -2.063 35.209 31.596 1.00 8.41 C ATOM 1027 O LEU E 199 -1.826 35.972 30.588 1.00 6.51 O ATOM 1028 CB LEU E 199 0.362 34.735 32.353 1.00 4.28 C ATOM 1029 CG LEU E 199 0.219 35.476 33.704 1.00 10.60 C ATOM 1030 CD1 LEU E 199 0.292 34.413 34.848 1.00 9.05 C ATOM 1031 CD2 LEU E 199 1.323 36.501 33.816 1.00 8.81 C ATOM 1032 N TYR E 200 -3.173 35.253 32.302 1.00 4.71 N ATOM 1033 CA TYR E 200 -4.231 36.223 31.979 1.00 7.56 C ATOM 1034 C TYR E 200 -4.708 36.894 33.270 1.00 7.09 C ATOM 1035 O TYR E 200 -4.241 36.479 34.334 1.00 5.03 O ATOM 1036 CB TYR E 200 -5.347 35.465 31.257 1.00 6.15 C ATOM 1037 CG TYR E 200 -6.115 34.429 32.046 1.00 7.76 C ATOM 1038 CD1 TYR E 200 -7.363 34.735 32.608 1.00 5.11 C ATOM 1039 CD2 TYR E 200 -5.656 33.094 32.134 1.00 9.01 C ATOM 1040 CE1 TYR E 200 -8.097 33.770 33.298 1.00 9.04 C ATOM 1041 CE2 TYR E 200 -6.431 32.134 32.800 1.00 6.74 C ATOM 1042 CZ TYR E 200 -7.577 32.467 33.413 1.00 5.59 C ATOM 1043 OH TYR E 200 -8.323 31.453 34.043 1.00 10.26 O ATOM 1044 N SER E 201 -5.501 37.902 33.035 1.00 5.67 N ATOM 1045 CA SER E 201 -6.042 38.633 34.278 1.00 5.48 C ATOM 1046 C SER E 201 -7.477 39.009 33.899 1.00 6.24 C ATOM 1047 O SER E 201 -7.677 39.996 33.178 1.00 7.34 O ATOM 1048 CB SER E 201 -5.132 39.794 34.589 1.00 6.96 C ATOM 1049 OG SER E 201 -5.648 40.514 35.764 1.00 8.11 O ATOM 1050 N GLY E 202 -8.417 38.273 34.398 1.00 7.34 N ATOM 1051 CA GLY E 202 -9.843 38.475 34.027 1.00 11.45 C ATOM 1052 C GLY E 202 -9.872 38.180 32.513 1.00 12.84 C ATOM 1053 O GLY E 202 -9.449 37.063 32.146 1.00 16.13 O ATOM 1054 N THR E 207 -10.336 39.107 31.688 1.00 11.61 N ATOM 1055 CA THR E 207 -10.412 38.856 30.241 1.00 13.56 C ATOM 1056 C THR E 207 -9.170 39.342 29.488 1.00 14.63 C ATOM 1057 O THR E 207 -9.214 39.369 28.253 1.00 15.86 O ATOM 1058 CB THR E 207 -11.679 39.609 29.636 1.00 14.70 C ATOM 1059 OG1 THR E 207 -11.436 41.043 29.891 1.00 14.56 O ATOM 1060 CG2 THR E 207 -12.977 39.053 30.213 1.00 13.90 C ATOM 1061 N ARG E 208 -8.151 39.751 30.205 1.00 11.01 N ATOM 1062 CA ARG E 208 -6.961 40.279 29.552 1.00 7.55 C ATOM 1063 C ARG E 208 -5.835 39.287 29.452 1.00 9.02 C ATOM 1064 O ARG E 208 -5.444 38.666 30.464 1.00 8.82 O ATOM 1065 CB ARG E 208 -6.368 41.506 30.317 1.00 11.89 C ATOM 1066 CG ARG E 208 -7.454 42.504 30.735 1.00 17.55 C ATOM 1067 CD ARG E 208 -6.869 43.496 31.708 1.00 26.22 C ATOM 1068 NE ARG E 208 -6.737 42.945 33.063 1.00 28.28 N ATOM 1069 CZ ARG E 208 -6.345 43.627 34.154 1.00 38.38 C ATOM 1070 NH1 ARG E 208 -5.979 44.924 34.035 1.00 29.37 N ATOM 1071 NH2 ARG E 208 -6.323 43.044 35.382 1.00 22.72 N ATOM 1072 N ALA E 209 -5.309 39.124 28.277 1.00 5.90 N ATOM 1073 CA ALA E 209 -4.101 38.366 28.006 1.00 6.58 C ATOM 1074 C ALA E 209 -2.854 39.118 28.444 1.00 9.25 C ATOM 1075 O ALA E 209 -2.589 40.247 27.994 1.00 9.21 O ATOM 1076 CB ALA E 209 -4.083 38.088 26.472 1.00 6.38 C ATOM 1077 N ILE E 210 -2.025 38.480 29.273 1.00 5.57 N ATOM 1078 CA ILE E 210 -0.807 39.091 29.787 1.00 3.29 C ATOM 1079 C ILE E 210 0.513 38.480 29.301 1.00 4.29 C ATOM 1080 O ILE E 210 1.471 39.189 28.974 1.00 9.59 O ATOM 1081 CB ILE E 210 -0.892 39.025 31.393 1.00 5.54 C ATOM 1082 CG1 ILE E 210 -2.205 39.680 31.907 1.00 5.81 C ATOM 1083 CG2 ILE E 210 0.342 39.816 31.903 1.00 3.31 C ATOM 1084 CD1 ILE E 210 -2.390 41.184 31.516 1.00 8.26 C ATOM 1085 N GLY E 211 0.618 37.117 29.412 1.00 4.85 N ATOM 1086 CA GLY E 211 1.961 36.561 29.070 1.00 3.51 C ATOM 1087 C GLY E 211 1.896 35.095 28.683 1.00 3.70 C ATOM 1088 O GLY E 211 0.782 34.549 28.584 1.00 4.23 O ATOM 1089 N LEU E 212 3.077 34.582 28.356 1.00 4.54 N ATOM 1090 CA LEU E 212 3.236 33.159 27.998 1.00 3.76 C ATOM 1091 C LEU E 212 4.280 32.581 28.986 1.00 2.48 C ATOM 1092 O LEU E 212 5.321 33.235 29.225 1.00 3.57 O ATOM 1093 CB LEU E 212 3.784 33.061 26.563 1.00 9.12 C ATOM 1094 CG LEU E 212 2.971 33.830 25.527 1.00 5.50 C ATOM 1095 CD1 LEU E 212 3.794 33.944 24.216 1.00 11.01 C ATOM 1096 CD2 LEU E 212 1.677 33.121 25.204 1.00 11.59 C ATOM 1097 N THR E 213 3.911 31.387 29.428 1.00 3.37 N ATOM 1098 CA THR E 213 4.826 30.766 30.453 1.00 2.78 C ATOM 1099 C THR E 213 6.196 30.428 29.883 1.00 5.48 C ATOM 1100 O THR E 213 6.277 29.670 28.894 1.00 5.73 O ATOM 1101 CB THR E 213 4.155 29.435 30.955 1.00 9.40 C ATOM 1102 OG1 THR E 213 2.861 29.812 31.509 1.00 4.29 O ATOM 1103 CG2 THR E 213 4.881 28.776 32.114 1.00 4.63 C ATOM 1104 N SER E 214 7.260 30.853 30.536 1.00 3.03 N ATOM 1105 CA SER E 214 8.608 30.569 30.054 1.00 3.07 C ATOM 1106 C SER E 214 9.291 29.544 30.943 1.00 6.78 C ATOM 1107 O SER E 214 9.818 28.547 30.389 1.00 9.31 O ATOM 1108 CB SER E 214 9.437 31.867 29.950 1.00 5.41 C ATOM 1109 OG SER E 214 10.810 31.622 29.596 1.00 6.92 O ATOM 1110 N GLY E 215 9.408 29.882 32.210 1.00 7.13 N ATOM 1111 CA GLY E 215 10.201 28.945 33.063 1.00 5.17 C ATOM 1112 C GLY E 215 10.001 29.332 34.525 1.00 8.42 C ATOM 1113 O GLY E 215 9.343 30.313 34.784 1.00 7.92 O ATOM 1114 N GLY E 216 10.624 28.519 35.374 1.00 10.59 N ATOM 1115 CA GLY E 216 10.505 28.890 36.820 1.00 11.64 C ATOM 1116 C GLY E 216 11.203 27.838 37.681 1.00 10.22 C ATOM 1117 O GLY E 216 11.946 26.949 37.211 1.00 9.71 O ATOM 1118 N SER E 217 10.953 28.029 38.980 1.00 10.94 N ATOM 1119 CA SER E 217 11.591 27.096 39.941 1.00 10.19 C ATOM 1120 C SER E 217 10.510 26.748 40.957 1.00 10.57 C ATOM 1121 O SER E 217 9.455 27.380 41.036 1.00 10.69 O ATOM 1122 CB SER E 217 12.782 27.734 40.650 1.00 18.16 C ATOM 1123 OG SER E 217 12.245 28.907 41.228 1.00 15.59 O ATOM 1124 N GLY E 218 10.835 25.673 41.706 1.00 13.69 N ATOM 1125 CA GLY E 218 9.814 25.259 42.722 1.00 11.75 C ATOM 1126 C GLY E 218 8.741 24.420 42.037 1.00 12.40 C ATOM 1127 O GLY E 218 8.993 23.836 40.945 1.00 13.70 O ATOM 1128 N ASN E 219 7.601 24.261 42.682 1.00 13.92 N ATOM 1129 CA ASN E 219 6.545 23.389 42.112 1.00 9.64 C ATOM 1130 C ASN E 219 5.271 23.880 42.834 1.00 10.87 C ATOM 1131 O ASN E 219 5.261 24.818 43.654 1.00 11.66 O ATOM 1132 CB ASN E 219 6.889 21.917 42.300 1.00 12.65 C ATOM 1133 CG ASN E 219 7.070 21.574 43.786 1.00 15.19 C ATOM 1134 OD1 ASN E 219 6.109 21.732 44.531 1.00 15.46 O ATOM 1135 ND2 ASN E 219 8.282 21.192 44.165 1.00 18.76 N ATOM 1136 N CYS E 220 4.208 23.220 42.407 1.00 9.30 N ATOM 1137 CA CYS E 220 2.861 23.574 42.846 1.00 9.25 C ATOM 1138 C CYS E 220 2.553 23.067 44.264 1.00 10.38 C ATOM 1139 O CYS E 220 1.625 23.667 44.870 1.00 11.31 O ATOM 1140 CB CYS E 220 1.799 23.215 41.857 1.00 10.26 C ATOM 1141 SG CYS E 220 1.811 24.289 40.375 1.00 10.69 S ATOM 1142 N SER E 221 3.294 22.086 44.691 1.00 10.67 N ATOM 1143 CA SER E 221 3.072 21.530 46.045 1.00 13.33 C ATOM 1144 C SER E 221 3.747 22.424 47.077 1.00 12.38 C ATOM 1145 O SER E 221 3.041 22.757 48.042 1.00 17.76 O ATOM 1146 CB SER E 221 3.614 20.107 46.189 1.00 18.83 C ATOM 1147 OG SER E 221 3.262 19.638 47.476 1.00 18.87 O ATOM 1148 N SER E 222 4.969 22.855 46.854 1.00 13.72 N ATOM 1149 CA SER E 222 5.644 23.700 47.847 1.00 15.38 C ATOM 1150 C SER E 222 5.600 25.199 47.528 1.00 18.42 C ATOM 1151 O SER E 222 5.987 25.973 48.408 1.00 18.61 O ATOM 1152 CB SER E 222 7.142 23.345 47.819 1.00 23.35 C ATOM 1153 OG SER E 222 7.343 22.059 48.353 1.00 33.91 O ATOM 1154 N GLY E 223 5.220 25.548 46.316 1.00 15.02 N ATOM 1155 CA GLY E 223 5.255 26.976 45.930 1.00 12.18 C ATOM 1156 C GLY E 223 6.442 27.118 44.958 1.00 11.39 C ATOM 1157 O GLY E 223 7.467 26.426 44.950 1.00 12.86 O ATOM 1158 N GLY E 224 6.261 28.149 44.105 1.00 8.67 N ATOM 1159 CA GLY E 224 7.401 28.361 43.113 1.00 11.40 C ATOM 1160 C GLY E 224 7.292 29.812 42.626 1.00 8.65 C ATOM 1161 O GLY E 224 6.430 30.569 43.073 1.00 10.07 O ATOM 1162 N THR E 225 8.137 30.041 41.682 1.00 9.13 N ATOM 1163 CA THR E 225 8.289 31.354 41.012 1.00 5.49 C ATOM 1164 C THR E 225 8.283 31.000 39.514 1.00 5.57 C ATOM 1165 O THR E 225 9.086 30.117 39.092 1.00 7.61 O ATOM 1166 CB THR E 225 9.685 31.943 41.379 1.00 13.60 C ATOM 1167 OG1 THR E 225 9.624 32.194 42.810 1.00 17.15 O ATOM 1168 CG2 THR E 225 9.997 33.268 40.682 1.00 12.78 C ATOM 1169 N THR E 226 7.489 31.785 38.809 1.00 4.75 N ATOM 1170 CA THR E 226 7.428 31.529 37.334 1.00 3.22 C ATOM 1171 C THR E 226 7.579 32.854 36.585 1.00 6.94 C ATOM 1172 O THR E 226 7.072 33.873 37.032 1.00 4.98 O ATOM 1173 CB THR E 226 6.086 30.842 36.928 1.00 3.84 C ATOM 1174 OG1 THR E 226 5.969 29.610 37.689 1.00 7.91 O ATOM 1175 CG2 THR E 226 6.007 30.449 35.398 1.00 7.28 C ATOM 1176 N PHE E 227 8.287 32.761 35.450 1.00 5.78 N ATOM 1177 CA PHE E 227 8.564 33.950 34.637 1.00 3.92 C ATOM 1178 C PHE E 227 7.825 33.786 33.322 1.00 5.06 C ATOM 1179 O PHE E 227 7.675 32.679 32.796 1.00 4.83 O ATOM 1180 CB PHE E 227 10.064 34.037 34.330 1.00 2.65 C ATOM 1181 CG PHE E 227 10.903 34.162 35.581 1.00 6.47 C ATOM 1182 CD1 PHE E 227 11.387 33.006 36.199 1.00 8.52 C ATOM 1183 CD2 PHE E 227 11.212 35.389 36.091 1.00 7.91 C ATOM 1184 CE1 PHE E 227 12.190 33.094 37.334 1.00 15.26 C ATOM 1185 CE2 PHE E 227 12.030 35.542 37.239 1.00 11.10 C ATOM 1186 CZ PHE E 227 12.506 34.359 37.809 1.00 10.34 C ATOM 1187 N PHE E 228 7.295 34.953 32.875 1.00 4.53 N ATOM 1188 CA PHE E 228 6.443 34.876 31.640 1.00 3.36 C ATOM 1189 C PHE E 228 6.943 35.956 30.656 1.00 9.68 C ATOM 1190 O PHE E 228 7.410 37.063 31.046 1.00 3.73 O ATOM 1191 CB PHE E 228 5.007 35.253 32.019 1.00 9.53 C ATOM 1192 CG PHE E 228 4.382 34.304 32.999 1.00 8.41 C ATOM 1193 CD1 PHE E 228 3.516 33.323 32.513 1.00 2.54 C ATOM 1194 CD2 PHE E 228 4.725 34.402 34.374 1.00 7.24 C ATOM 1195 CE1 PHE E 228 2.988 32.358 33.433 1.00 5.00 C ATOM 1196 CE2 PHE E 228 4.151 33.470 35.238 1.00 5.14 C ATOM 1197 CZ PHE E 228 3.233 32.527 34.788 1.00 5.51 C ATOM 1198 N GLN E 229 6.786 35.552 29.397 1.00 3.85 N ATOM 1199 CA GLN E 229 7.146 36.512 28.289 1.00 5.74 C ATOM 1200 C GLN E 229 5.925 37.384 28.121 1.00 3.93 C ATOM 1201 O GLN E 229 4.809 36.866 27.926 1.00 5.68 O ATOM 1202 CB GLN E 229 7.373 35.656 27.006 1.00 8.28 C ATOM 1203 CG GLN E 229 7.219 36.436 25.659 1.00 5.93 C ATOM 1204 CD GLN E 229 8.310 37.433 25.467 1.00 5.40 C ATOM 1205 OE1 GLN E 229 9.518 37.172 25.595 1.00 6.10 O ATOM 1206 NE2 GLN E 229 7.988 38.698 25.177 1.00 7.02 N ATOM 1207 N PRO E 230 6.081 38.720 28.109 1.00 4.87 N ATOM 1208 CA PRO E 230 4.940 39.631 27.894 1.00 3.82 C ATOM 1209 C PRO E 230 4.285 39.331 26.543 1.00 6.27 C ATOM 1210 O PRO E 230 4.955 39.293 25.491 1.00 7.59 O ATOM 1211 CB PRO E 230 5.623 41.021 27.890 1.00 4.89 C ATOM 1212 CG PRO E 230 6.751 40.797 28.882 1.00 7.87 C ATOM 1213 CD PRO E 230 7.302 39.418 28.472 1.00 5.50 C ATOM 1214 N VAL E 231 3.006 39.085 26.503 1.00 5.47 N ATOM 1215 CA VAL E 231 2.319 38.775 25.232 1.00 5.89 C ATOM 1216 C VAL E 231 2.223 39.958 24.268 1.00 9.40 C ATOM 1217 O VAL E 231 2.268 39.685 23.045 1.00 8.51 O ATOM 1218 CB VAL E 231 0.930 38.159 25.503 1.00 8.60 C ATOM 1219 CG1 VAL E 231 -0.155 39.124 25.894 1.00 7.45 C ATOM 1220 CG2 VAL E 231 0.569 37.194 24.388 1.00 13.08 C ATOM 1221 N THR E 232 2.238 41.179 24.762 1.00 10.12 N ATOM 1222 CA THR E 232 2.123 42.308 23.790 1.00 10.90 C ATOM 1223 C THR E 232 3.299 42.297 22.821 1.00 8.63 C ATOM 1224 O THR E 232 3.013 42.646 21.662 1.00 12.95 O ATOM 1225 CB THR E 232 1.975 43.692 24.559 1.00 12.14 C ATOM 1226 OG1 THR E 232 3.064 43.578 25.515 1.00 12.71 O ATOM 1227 CG2 THR E 232 0.617 43.867 25.284 1.00 18.53 C ATOM 1228 N GLU E 233 4.465 41.926 23.292 1.00 12.12 N ATOM 1229 CA GLU E 233 5.660 41.893 22.435 1.00 12.56 C ATOM 1230 C GLU E 233 5.436 40.879 21.311 1.00 11.07 C ATOM 1231 O GLU E 233 5.844 41.130 20.152 1.00 13.14 O ATOM 1232 CB GLU E 233 6.906 41.479 23.200 1.00 19.39 C ATOM 1233 CG GLU E 233 7.813 42.291 24.093 1.00 33.55 C ATOM 1234 CD GLU E 233 8.964 41.501 24.686 1.00 42.18 C ATOM 1235 OE1 GLU E 233 9.233 41.430 25.886 1.00 47.53 O ATOM 1236 OE2 GLU E 233 9.684 40.841 23.885 1.00 41.23 O ATOM 1237 N ALA E 234 4.852 39.723 21.666 1.00 10.94 N ATOM 1238 CA ALA E 234 4.601 38.704 20.614 1.00 11.67 C ATOM 1239 C ALA E 234 3.571 39.173 19.602 1.00 11.18 C ATOM 1240 O ALA E 234 3.769 38.922 18.386 1.00 13.29 O ATOM 1241 CB ALA E 234 4.284 37.368 21.287 1.00 11.45 C ATOM 1242 N LEU E 235 2.460 39.740 20.048 1.00 10.90 N ATOM 1243 CA LEU E 235 1.376 40.209 19.171 1.00 13.16 C ATOM 1244 C LEU E 235 1.908 41.255 18.171 1.00 11.78 C ATOM 1245 O LEU E 235 1.449 41.168 16.996 1.00 14.74 O ATOM 1246 CB LEU E 235 0.194 40.726 19.980 1.00 11.00 C ATOM 1247 CG LEU E 235 -0.497 39.827 20.980 1.00 11.63 C ATOM 1248 CD1 LEU E 235 -1.591 40.606 21.746 1.00 16.86 C ATOM 1249 CD2 LEU E 235 -1.203 38.698 20.207 1.00 12.96 C ATOM 1250 N VAL E 235A 2.808 42.089 18.661 1.00 14.14 N ATOM 1251 CA VAL E 235A 3.398 43.136 17.793 1.00 14.54 C ATOM 1252 C VAL E 235A 4.365 42.531 16.792 1.00 15.32 C ATOM 1253 O VAL E 235A 4.290 42.875 15.589 1.00 17.62 O ATOM 1254 CB VAL E 235A 4.103 44.178 18.705 1.00 16.92 C ATOM 1255 CG1 VAL E 235A 5.266 44.859 17.988 1.00 28.64 C ATOM 1256 CG2 VAL E 235A 3.136 45.192 19.211 1.00 19.74 C ATOM 1257 N ALA E 236 5.236 41.659 17.239 1.00 13.61 N ATOM 1258 CA ALA E 236 6.187 40.950 16.398 1.00 13.61 C ATOM 1259 C ALA E 236 5.465 40.252 15.230 1.00 16.38 C ATOM 1260 O ALA E 236 6.098 40.339 14.146 1.00 19.52 O ATOM 1261 CB ALA E 236 6.956 39.832 17.099 1.00 13.63 C ATOM 1262 N TYR E 237 4.335 39.603 15.418 1.00 14.55 N ATOM 1263 CA TYR E 237 3.678 38.884 14.346 1.00 12.39 C ATOM 1264 C TYR E 237 2.522 39.538 13.664 1.00 14.62 C ATOM 1265 O TYR E 237 1.975 38.949 12.704 1.00 14.83 O ATOM 1266 CB TYR E 237 3.294 37.466 14.872 1.00 13.61 C ATOM 1267 CG TYR E 237 4.476 36.697 15.394 1.00 13.77 C ATOM 1268 CD1 TYR E 237 5.629 36.556 14.644 1.00 11.13 C ATOM 1269 CD2 TYR E 237 4.423 36.038 16.641 1.00 9.09 C ATOM 1270 CE1 TYR E 237 6.727 35.825 15.115 1.00 16.34 C ATOM 1271 CE2 TYR E 237 5.491 35.274 17.099 1.00 11.10 C ATOM 1272 CZ TYR E 237 6.633 35.160 16.354 1.00 19.09 C ATOM 1273 OH TYR E 237 7.703 34.457 16.792 1.00 11.55 O ATOM 1274 N GLY E 238 2.154 40.721 14.110 1.00 15.31 N ATOM 1275 CA GLY E 238 0.999 41.468 13.549 1.00 14.38 C ATOM 1276 C GLY E 238 -0.307 40.737 13.728 1.00 16.71 C ATOM 1277 O GLY E 238 -1.232 40.726 12.899 1.00 17.79 O ATOM 1278 N VAL E 239 -0.482 40.023 14.860 1.00 13.69 N ATOM 1279 CA VAL E 239 -1.660 39.254 15.198 1.00 10.97 C ATOM 1280 C VAL E 239 -2.384 39.881 16.422 1.00 10.40 C ATOM 1281 O VAL E 239 -1.781 40.699 17.111 1.00 14.16 O ATOM 1282 CB VAL E 239 -1.317 37.761 15.461 1.00 7.95 C ATOM 1283 CG1 VAL E 239 -0.802 37.144 14.126 1.00 12.37 C ATOM 1284 CG2 VAL E 239 -0.317 37.466 16.553 1.00 11.97 C ATOM 1285 N SER E 240 -3.630 39.462 16.525 1.00 11.80 N ATOM 1286 CA SER E 240 -4.506 39.952 17.605 1.00 13.49 C ATOM 1287 C SER E 240 -5.289 38.796 18.227 1.00 11.89 C ATOM 1288 O SER E 240 -5.610 37.771 17.641 1.00 12.86 O ATOM 1289 CB SER E 240 -5.497 40.939 16.976 1.00 24.24 C ATOM 1290 OG SER E 240 -4.689 41.959 16.358 1.00 31.47 O ATOM 1291 N VAL E 241 -5.641 39.015 19.498 1.00 17.02 N ATOM 1292 CA VAL E 241 -6.447 38.039 20.251 1.00 20.20 C ATOM 1293 C VAL E 241 -7.848 38.268 19.673 1.00 23.62 C ATOM 1294 O VAL E 241 -8.105 39.331 19.104 1.00 25.50 O ATOM 1295 CB VAL E 241 -6.384 38.197 21.785 1.00 22.24 C ATOM 1296 CG1 VAL E 241 -5.031 37.870 22.415 1.00 18.84 C ATOM 1297 CG2 VAL E 241 -6.933 39.538 22.208 1.00 23.34 C ATOM 1298 N TYR E 242 -8.657 37.254 19.749 1.00 26.66 N ATOM 1299 CA TYR E 242 -10.058 37.335 19.303 1.00 28.34 C ATOM 1300 C TYR E 242 -10.877 36.539 20.323 1.00 26.91 C ATOM 1301 O TYR E 242 -12.105 36.725 20.191 1.00 28.88 O ATOM 1302 CB TYR E 242 -10.231 36.883 17.852 1.00 23.27 C ATOM 1303 CG TYR E 242 -9.858 35.422 17.729 1.00 25.71 C ATOM 1304 CD1 TYR E 242 -8.544 35.035 17.390 1.00 23.13 C ATOM 1305 CD2 TYR E 242 -10.815 34.446 17.980 1.00 26.40 C ATOM 1306 CE1 TYR E 242 -8.251 33.688 17.255 1.00 21.39 C ATOM 1307 CE2 TYR E 242 -10.514 33.099 17.888 1.00 23.85 C ATOM 1308 CZ TYR E 242 -9.228 32.728 17.494 1.00 22.48 C ATOM 1309 OH TYR E 242 -8.946 31.387 17.410 1.00 21.89 O ATOM 1310 OXT TYR E 242 -10.317 35.858 21.204 1.00 29.02 O TER 1311 TYR E 242 ATOM 1312 N ASP I 7 25.100 14.110 33.198 1.00 41.61 N ATOM 1313 CA ASP I 7 25.863 15.369 33.122 1.00 40.76 C ATOM 1314 C ASP I 7 24.994 16.520 33.648 1.00 37.64 C ATOM 1315 O ASP I 7 24.229 17.136 32.891 1.00 39.51 O ATOM 1316 CB ASP I 7 26.448 15.691 31.744 1.00 43.59 C ATOM 1317 CG ASP I 7 27.315 16.950 31.799 1.00 49.89 C ATOM 1318 OD1 ASP I 7 26.961 17.932 32.473 1.00 52.41 O ATOM 1319 OD2 ASP I 7 28.399 16.939 31.166 1.00 52.25 O ATOM 1320 N CYS I 8 25.147 16.749 34.924 1.00 35.85 N ATOM 1321 CA CYS I 8 24.470 17.801 35.681 1.00 34.01 C ATOM 1322 C CYS I 8 25.616 18.684 36.195 1.00 38.94 C ATOM 1323 O CYS I 8 25.616 19.077 37.362 1.00 39.68 O ATOM 1324 CB CYS I 8 23.639 17.294 36.868 1.00 22.78 C ATOM 1325 SG CYS I 8 22.288 16.160 36.462 1.00 21.61 S ATOM 1326 N SER I 9 26.570 18.935 35.290 1.00 43.69 N ATOM 1327 CA SER I 9 27.749 19.736 35.729 1.00 47.65 C ATOM 1328 C SER I 9 27.390 21.219 35.812 1.00 47.83 C ATOM 1329 O SER I 9 27.879 21.933 36.705 1.00 47.59 O ATOM 1330 CB SER I 9 28.995 19.393 34.928 1.00 43.39 C ATOM 1331 OG SER I 9 28.911 19.823 33.585 1.00 46.33 O ATOM 1332 N GLU I 10 26.539 21.623 34.892 1.00 49.12 N ATOM 1333 CA GLU I 10 26.078 23.007 34.800 1.00 48.99 C ATOM 1334 C GLU I 10 24.986 23.351 35.812 1.00 46.85 C ATOM 1335 O GLU I 10 24.258 24.349 35.581 1.00 45.46 O ATOM 1336 CB GLU I 10 25.501 23.280 33.413 1.00 56.95 C ATOM 1337 CG GLU I 10 26.027 22.500 32.206 1.00 66.13 C ATOM 1338 CD GLU I 10 25.186 22.675 30.967 1.00 71.54 C ATOM 1339 OE1 GLU I 10 25.312 23.580 30.150 1.00 74.97 O ATOM 1340 OE2 GLU I 10 24.308 21.775 30.875 1.00 75.04 O ATOM 1341 N TYR I 11 24.870 22.555 36.880 1.00 41.50 N ATOM 1342 CA TYR I 11 23.812 22.822 37.872 1.00 34.92 C ATOM 1343 C TYR I 11 24.375 23.057 39.259 1.00 34.57 C ATOM 1344 O TYR I 11 25.545 22.708 39.502 1.00 33.64 O ATOM 1345 CB TYR I 11 22.813 21.650 37.956 1.00 33.49 C ATOM 1346 CG TYR I 11 21.993 21.563 36.681 1.00 26.15 C ATOM 1347 CD1 TYR I 11 20.666 22.015 36.653 1.00 27.71 C ATOM 1348 CD2 TYR I 11 22.566 21.077 35.509 1.00 23.81 C ATOM 1349 CE1 TYR I 11 19.926 21.950 35.477 1.00 26.48 C ATOM 1350 CE2 TYR I 11 21.826 20.990 34.334 1.00 25.85 C ATOM 1351 CZ TYR I 11 20.515 21.459 34.318 1.00 27.07 C ATOM 1352 OH TYR I 11 19.848 21.345 33.134 1.00 27.85 O ATOM 1353 N PRO I 12 23.565 23.596 40.164 1.00 31.74 N ATOM 1354 CA PRO I 12 22.178 23.972 39.984 1.00 31.43 C ATOM 1355 C PRO I 12 21.922 25.221 39.144 1.00 30.70 C ATOM 1356 O PRO I 12 22.825 26.055 38.956 1.00 29.52 O ATOM 1357 CB PRO I 12 21.680 24.169 41.419 1.00 31.51 C ATOM 1358 CG PRO I 12 22.917 24.632 42.160 1.00 32.68 C ATOM 1359 CD PRO I 12 24.049 23.825 41.538 1.00 32.58 C ATOM 1360 N LYS I 13 20.649 25.286 38.737 1.00 28.11 N ATOM 1361 CA LYS I 13 20.144 26.415 37.920 1.00 26.00 C ATOM 1362 C LYS I 13 19.006 27.058 38.697 1.00 25.49 C ATOM 1363 O LYS I 13 18.180 26.350 39.283 1.00 23.40 O ATOM 1364 CB LYS I 13 19.633 25.941 36.577 1.00 31.54 C ATOM 1365 CG LYS I 13 20.835 25.526 35.701 1.00 35.60 C ATOM 1366 CD LYS I 13 20.508 25.712 34.226 1.00 31.80 C ATOM 1367 CE LYS I 13 21.017 24.501 33.477 1.00 30.51 C ATOM 1368 NZ LYS I 13 20.599 24.529 32.066 1.00 38.74 N ATOM 1369 N PRO I 14 18.961 28.383 38.641 1.00 25.24 N ATOM 1370 CA PRO I 14 17.918 29.119 39.363 1.00 24.48 C ATOM 1371 C PRO I 14 16.538 28.890 38.781 1.00 20.51 C ATOM 1372 O PRO I 14 15.532 28.939 39.526 1.00 25.17 O ATOM 1373 CB PRO I 14 18.470 30.542 39.430 1.00 26.34 C ATOM 1374 CG PRO I 14 19.479 30.651 38.331 1.00 28.83 C ATOM 1375 CD PRO I 14 19.892 29.245 37.908 1.00 25.90 C ATOM 1376 N ALA I 15 16.446 28.503 37.518 1.00 15.33 N ATOM 1377 CA ALA I 15 15.153 28.290 36.860 1.00 10.93 C ATOM 1378 C ALA I 15 15.384 27.353 35.653 1.00 12.26 C ATOM 1379 O ALA I 15 16.506 27.265 35.147 1.00 11.98 O ATOM 1380 CB ALA I 15 14.379 29.501 36.338 1.00 18.53 C ATOM 1381 N CYS I 16 14.244 26.753 35.306 1.00 7.33 N ATOM 1382 CA CYS I 16 14.219 25.815 34.198 1.00 7.47 C ATOM 1383 C CYS I 16 13.101 26.213 33.238 1.00 4.73 C ATOM 1384 O CYS I 16 11.981 26.557 33.708 1.00 6.80 O ATOM 1385 CB CYS I 16 13.805 24.381 34.665 1.00 10.04 C ATOM 1386 SG CYS I 16 15.088 23.683 35.776 1.00 10.27 S ATOM 1387 N THR I 17 13.351 25.962 31.923 1.00 4.73 N ATOM 1388 CA THR I 17 12.225 26.077 30.983 1.00 4.32 C ATOM 1389 C THR I 17 11.260 24.916 31.289 1.00 7.59 C ATOM 1390 O THR I 17 11.698 23.923 31.927 1.00 8.04 O ATOM 1391 CB THR I 17 12.707 26.028 29.464 1.00 5.15 C ATOM 1392 OG1 THR I 17 13.478 24.839 29.253 1.00 9.07 O ATOM 1393 CG2 THR I 17 13.483 27.320 29.074 1.00 6.44 C ATOM 1394 N LEU I 18 10.009 24.959 30.923 1.00 4.93 N ATOM 1395 CA LEU I 18 9.011 23.923 31.273 1.00 3.59 C ATOM 1396 C LEU I 18 8.358 23.106 30.217 1.00 5.92 C ATOM 1397 O LEU I 18 7.135 22.828 30.321 1.00 5.75 O ATOM 1398 CB LEU I 18 7.982 24.681 32.214 1.00 6.82 C ATOM 1399 CG LEU I 18 8.643 25.341 33.433 1.00 7.44 C ATOM 1400 CD1 LEU I 18 7.631 26.290 34.059 1.00 11.03 C ATOM 1401 CD2 LEU I 18 9.120 24.300 34.453 1.00 15.31 C ATOM 1402 N GLU I 19 9.156 22.593 29.253 1.00 3.98 N ATOM 1403 CA GLU I 19 8.638 21.655 28.233 1.00 5.11 C ATOM 1404 C GLU I 19 8.677 20.292 28.942 1.00 7.44 C ATOM 1405 O GLU I 19 9.475 20.102 29.907 1.00 7.80 O ATOM 1406 CB GLU I 19 9.610 21.563 27.053 1.00 10.83 C ATOM 1407 CG GLU I 19 11.056 21.077 27.225 1.00 12.27 C ATOM 1408 CD GLU I 19 12.033 21.792 28.089 1.00 19.20 C ATOM 1409 OE1 GLU I 19 11.964 22.882 28.643 1.00 13.20 O ATOM 1410 OE2 GLU I 19 13.064 21.077 28.305 1.00 24.06 O ATOM 1411 N TYR I 20 7.822 19.382 28.548 1.00 4.80 N ATOM 1412 CA TYR I 20 7.767 18.041 29.149 1.00 8.70 C ATOM 1413 C TYR I 20 8.516 17.016 28.297 1.00 9.54 C ATOM 1414 O TYR I 20 7.992 16.809 27.205 1.00 8.15 O ATOM 1415 CB TYR I 20 6.323 17.626 29.397 1.00 9.12 C ATOM 1416 CG TYR I 20 6.101 16.296 30.078 1.00 5.79 C ATOM 1417 CD1 TYR I 20 5.629 15.189 29.381 1.00 7.16 C ATOM 1418 CD2 TYR I 20 6.253 16.220 31.485 1.00 10.54 C ATOM 1419 CE1 TYR I 20 5.382 13.984 30.050 1.00 12.30 C ATOM 1420 CE2 TYR I 20 6.011 15.015 32.162 1.00 12.76 C ATOM 1421 CZ TYR I 20 5.559 13.914 31.437 1.00 12.07 C ATOM 1422 OH TYR I 20 5.346 12.752 32.126 1.00 14.99 O ATOM 1423 N ARG I 21 9.573 16.487 28.839 1.00 4.93 N ATOM 1424 CA ARG I 21 10.330 15.396 28.093 1.00 9.17 C ATOM 1425 C ARG I 21 10.859 14.579 29.289 1.00 3.64 C ATOM 1426 O ARG I 21 11.981 14.851 29.731 1.00 9.04 O ATOM 1427 CB ARG I 21 11.495 16.089 27.372 1.00 9.29 C ATOM 1428 CG ARG I 21 11.086 16.918 26.173 1.00 24.58 C ATOM 1429 CD ARG I 21 12.174 17.904 25.874 1.00 34.11 C ATOM 1430 NE ARG I 21 12.962 17.506 24.730 1.00 41.71 N ATOM 1431 CZ ARG I 21 13.376 16.296 24.348 1.00 50.99 C ATOM 1432 NH1 ARG I 21 14.124 16.160 23.228 1.00 49.02 N ATOM 1433 NH2 ARG I 21 13.057 15.217 25.081 1.00 50.18 N ATOM 1434 N PRO I 22 10.058 13.559 29.628 1.00 5.83 N ATOM 1435 CA PRO I 22 10.345 12.899 30.947 1.00 7.25 C ATOM 1436 C PRO I 22 11.508 12.016 31.138 1.00 10.13 C ATOM 1437 O PRO I 22 11.949 11.411 30.130 1.00 9.44 O ATOM 1438 CB PRO I 22 8.990 12.262 31.277 1.00 8.10 C ATOM 1439 CG PRO I 22 8.292 12.060 29.938 1.00 9.10 C ATOM 1440 CD PRO I 22 8.730 13.265 29.122 1.00 9.95 C ATOM 1441 N LEU I 23 12.017 11.929 32.361 1.00 8.59 N ATOM 1442 CA LEU I 23 13.118 11.008 32.720 1.00 8.28 C ATOM 1443 C LEU I 23 12.687 10.255 33.987 1.00 10.69 C ATOM 1444 O LEU I 23 11.955 10.909 34.720 1.00 10.00 O ATOM 1445 CB LEU I 23 14.372 11.825 33.098 1.00 11.21 C ATOM 1446 CG LEU I 23 14.969 12.736 32.062 1.00 18.03 C ATOM 1447 CD1 LEU I 23 16.291 13.330 32.513 1.00 18.98 C ATOM 1448 CD2 LEU I 23 15.186 11.798 30.863 1.00 25.19 C ATOM 1449 N CYS I 24 13.219 9.072 34.194 1.00 6.90 N ATOM 1450 CA CYS I 24 12.739 8.303 35.378 1.00 5.95 C ATOM 1451 C CYS I 24 13.885 8.194 36.362 1.00 9.15 C ATOM 1452 O CYS I 24 14.947 7.671 36.003 1.00 10.84 O ATOM 1453 CB CYS I 24 12.290 6.913 34.884 1.00 9.96 C ATOM 1454 SG CYS I 24 11.809 5.975 36.378 1.00 10.57 S ATOM 1455 N GLY I 25 13.691 8.745 37.562 1.00 6.36 N ATOM 1456 CA GLY I 25 14.747 8.756 38.594 1.00 7.00 C ATOM 1457 C GLY I 25 14.823 7.420 39.351 1.00 10.04 C ATOM 1458 O GLY I 25 13.836 6.679 39.307 1.00 8.28 O ATOM 1459 N SER I 26 15.952 7.295 40.016 1.00 8.11 N ATOM 1460 CA SER I 26 16.212 6.063 40.841 1.00 9.17 C ATOM 1461 C SER I 26 15.265 6.063 42.049 1.00 10.42 C ATOM 1462 O SER I 26 15.147 5.016 42.730 1.00 10.18 O ATOM 1463 CB SER I 26 17.665 6.057 41.244 1.00 10.44 C ATOM 1464 OG SER I 26 18.027 7.169 42.025 1.00 11.10 O ATOM 1465 N ASP I 27 14.610 7.169 42.280 1.00 9.05 N ATOM 1466 CA ASP I 27 13.600 7.327 43.356 1.00 9.19 C ATOM 1467 C ASP I 27 12.232 6.957 42.842 1.00 11.55 C ATOM 1468 O ASP I 27 11.244 7.088 43.579 1.00 10.71 O ATOM 1469 CB ASP I 27 13.757 8.712 44.001 1.00 6.74 C ATOM 1470 CG ASP I 27 13.413 9.825 42.985 1.00 12.86 C ATOM 1471 OD1 ASP I 27 13.238 9.541 41.790 1.00 7.50 O ATOM 1472 OD2 ASP I 27 13.444 11.002 43.368 1.00 9.59 O ATOM 1473 N ASN I 28 12.120 6.477 41.598 1.00 8.60 N ATOM 1474 CA ASN I 28 10.919 6.068 40.957 1.00 9.08 C ATOM 1475 C ASN I 28 9.982 7.295 40.694 1.00 7.84 C ATOM 1476 O ASN I 28 8.802 7.022 40.427 1.00 9.63 O ATOM 1477 CB ASN I 28 10.076 5.010 41.686 1.00 9.63 C ATOM 1478 CG ASN I 28 10.873 3.784 42.061 1.00 18.39 C ATOM 1479 OD1 ASN I 28 11.374 3.129 41.156 1.00 15.28 O ATOM 1480 ND2 ASN I 28 11.000 3.467 43.360 1.00 20.71 N ATOM 1481 N LYS I 29 10.571 8.456 40.686 1.00 8.75 N ATOM 1482 CA LYS I 29 9.745 9.645 40.379 1.00 7.64 C ATOM 1483 C LYS I 29 10.007 10.032 38.904 1.00 5.89 C ATOM 1484 O LYS I 29 11.198 9.983 38.526 1.00 8.71 O ATOM 1485 CB LYS I 29 10.148 10.844 41.256 1.00 8.02 C ATOM 1486 CG LYS I 29 9.444 12.163 40.877 1.00 10.57 C ATOM 1487 CD LYS I 29 9.683 13.243 41.925 1.00 14.51 C ATOM 1488 CE LYS I 29 8.841 14.464 41.582 1.00 21.51 C ATOM 1489 NZ LYS I 29 9.216 15.522 42.606 1.00 30.38 N ATOM 1490 N THR I 30 8.925 10.321 38.211 1.00 7.37 N ATOM 1491 CA THR I 30 9.119 10.888 36.840 1.00 6.73 C ATOM 1492 C THR I 30 9.511 12.371 36.984 1.00 8.34 C ATOM 1493 O THR I 30 8.714 13.112 37.589 1.00 8.60 O ATOM 1494 CB THR I 30 7.863 10.740 35.924 1.00 11.47 C ATOM 1495 OG1 THR I 30 7.687 9.296 35.800 1.00 10.97 O ATOM 1496 CG2 THR I 30 8.117 11.476 34.553 1.00 6.73 C ATOM 1497 N TYR I 31 10.639 12.747 36.426 1.00 6.84 N ATOM 1498 CA TYR I 31 11.149 14.126 36.366 1.00 4.52 C ATOM 1499 C TYR I 31 10.708 14.688 34.971 1.00 7.69 C ATOM 1500 O TYR I 31 10.914 14.012 33.995 1.00 9.27 O ATOM 1501 CB TYR I 31 12.634 14.290 36.621 1.00 5.12 C ATOM 1502 CG TYR I 31 12.858 14.033 38.135 1.00 5.93 C ATOM 1503 CD1 TYR I 31 12.765 15.129 39.024 1.00 7.19 C ATOM 1504 CD2 TYR I 31 13.126 12.763 38.582 1.00 7.90 C ATOM 1505 CE1 TYR I 31 12.974 14.851 40.379 1.00 8.84 C ATOM 1506 CE2 TYR I 31 13.305 12.507 39.941 1.00 7.97 C ATOM 1507 CZ TYR I 31 13.201 13.565 40.833 1.00 10.80 C ATOM 1508 OH TYR I 31 13.386 13.254 42.156 1.00 11.70 O ATOM 1509 N GLY I 32 10.099 15.860 35.031 1.00 4.78 N ATOM 1510 CA GLY I 32 9.495 16.460 33.816 1.00 7.46 C ATOM 1511 C GLY I 32 10.447 16.809 32.712 1.00 5.53 C ATOM 1512 O GLY I 32 9.990 16.830 31.509 1.00 9.38 O ATOM 1513 N ASN I 33 11.674 17.136 32.983 1.00 6.54 N ATOM 1514 CA ASN I 33 12.696 17.425 31.991 1.00 9.42 C ATOM 1515 C ASN I 33 14.047 17.316 32.624 1.00 9.47 C ATOM 1516 O ASN I 33 14.146 17.163 33.852 1.00 10.69 O ATOM 1517 CB ASN I 33 12.427 18.755 31.214 1.00 8.26 C ATOM 1518 CG ASN I 33 12.468 19.976 32.106 1.00 11.52 C ATOM 1519 OD1 ASN I 33 13.145 20.052 33.150 1.00 9.00 O ATOM 1520 ND2 ASN I 33 11.723 21.007 31.712 1.00 6.41 N ATOM 1521 N LYS I 34 15.109 17.403 31.827 1.00 7.75 N ATOM 1522 CA LYS I 34 16.462 17.234 32.369 1.00 10.89 C ATOM 1523 C LYS I 34 16.832 18.302 33.369 1.00 10.38 C ATOM 1524 O LYS I 34 17.574 17.997 34.306 1.00 10.75 O ATOM 1525 CB LYS I 34 17.475 17.141 31.230 1.00 16.16 C ATOM 1526 CG LYS I 34 18.857 16.787 31.807 1.00 30.18 C ATOM 1527 CD LYS I 34 19.677 15.980 30.803 1.00 42.77 C ATOM 1528 CE LYS I 34 21.170 16.029 31.134 1.00 48.50 C ATOM 1529 NZ LYS I 34 21.711 17.386 30.799 1.00 54.07 N ATOM 1530 N CYS I 35 16.356 19.551 33.126 1.00 7.32 N ATOM 1531 CA CYS I 35 16.702 20.636 34.115 1.00 10.19 C ATOM 1532 C CYS I 35 16.049 20.320 35.469 1.00 10.35 C ATOM 1533 O CYS I 35 16.744 20.538 36.490 1.00 9.03 O ATOM 1534 CB CYS I 35 16.292 21.999 33.557 1.00 13.47 C ATOM 1535 SG CYS I 35 16.652 23.449 34.617 1.00 12.26 S ATOM 1536 N ASN I 36 14.790 19.823 35.450 1.00 8.75 N ATOM 1537 CA ASN I 36 14.196 19.480 36.757 1.00 8.06 C ATOM 1538 C ASN I 36 14.966 18.341 37.422 1.00 8.12 C ATOM 1539 O ASN I 36 15.228 18.357 38.649 1.00 8.46 O ATOM 1540 CB ASN I 36 12.695 19.202 36.609 1.00 10.71 C ATOM 1541 CG ASN I 36 11.880 20.472 36.705 1.00 24.31 C ATOM 1542 OD1 ASN I 36 12.003 21.426 35.908 1.00 27.49 O ATOM 1543 ND2 ASN I 36 10.962 20.489 37.649 1.00 17.04 N ATOM 1544 N PHE I 37 15.276 17.299 36.617 1.00 7.69 N ATOM 1545 CA PHE I 37 16.066 16.160 37.143 1.00 7.85 C ATOM 1546 C PHE I 37 17.407 16.640 37.713 1.00 9.36 C ATOM 1547 O PHE I 37 17.763 16.274 38.853 1.00 12.19 O ATOM 1548 CB PHE I 37 16.281 15.146 36.011 1.00 8.91 C ATOM 1549 CG PHE I 37 17.158 13.984 36.406 1.00 8.98 C ATOM 1550 CD1 PHE I 37 16.607 13.030 37.287 1.00 12.59 C ATOM 1551 CD2 PHE I 37 18.483 13.952 36.023 1.00 8.85 C ATOM 1552 CE1 PHE I 37 17.450 11.967 37.693 1.00 12.27 C ATOM 1553 CE2 PHE I 37 19.331 12.910 36.454 1.00 14.69 C ATOM 1554 CZ PHE I 37 18.777 11.934 37.283 1.00 14.71 C ATOM 1555 N CYS I 38 18.209 17.414 36.960 1.00 8.52 N ATOM 1556 CA CYS I 38 19.509 17.839 37.498 1.00 14.24 C ATOM 1557 C CYS I 38 19.415 18.662 38.761 1.00 14.45 C ATOM 1558 O CYS I 38 20.282 18.591 39.670 1.00 14.71 O ATOM 1559 CB CYS I 38 20.277 18.510 36.358 1.00 12.76 C ATOM 1560 SG CYS I 38 21.108 17.337 35.278 1.00 18.35 S ATOM 1561 N ASN I 39 18.407 19.496 38.885 1.00 13.01 N ATOM 1562 CA ASN I 39 18.161 20.303 40.088 1.00 17.25 C ATOM 1563 C ASN I 39 17.926 19.300 41.240 1.00 14.69 C ATOM 1564 O ASN I 39 18.517 19.605 42.284 1.00 13.34 O ATOM 1565 CB ASN I 39 17.044 21.334 39.968 1.00 17.10 C ATOM 1566 CG ASN I 39 17.573 22.642 39.355 1.00 17.38 C ATOM 1567 OD1 ASN I 39 18.778 22.849 39.243 1.00 20.42 O ATOM 1568 ND2 ASN I 39 16.660 23.525 38.952 1.00 19.69 N ATOM 1569 N ALA I 40 17.148 18.264 41.072 1.00 12.48 N ATOM 1570 CA ALA I 40 16.898 17.261 42.112 1.00 10.83 C ATOM 1571 C ALA I 40 18.171 16.487 42.447 1.00 13.08 C ATOM 1572 O ALA I 40 18.374 16.171 43.611 1.00 14.67 O ATOM 1573 CB ALA I 40 15.805 16.291 41.642 1.00 14.13 C ATOM 1574 N VAL I 41 19.024 16.182 41.499 1.00 11.70 N ATOM 1575 CA VAL I 41 20.328 15.505 41.754 1.00 12.14 C ATOM 1576 C VAL I 41 21.147 16.411 42.682 1.00 15.55 C ATOM 1577 O VAL I 41 21.647 15.914 43.686 1.00 15.90 O ATOM 1578 CB VAL I 41 21.131 15.298 40.455 1.00 11.38 C ATOM 1579 CG1 VAL I 41 22.566 14.786 40.686 1.00 14.27 C ATOM 1580 CG2 VAL I 41 20.439 14.306 39.542 1.00 9.58 C ATOM 1581 N VAL I 42 21.197 17.703 42.331 1.00 15.79 N ATOM 1582 CA VAL I 42 21.970 18.651 43.188 1.00 20.03 C ATOM 1583 C VAL I 42 21.445 18.651 44.615 1.00 21.06 C ATOM 1584 O VAL I 42 22.199 18.548 45.611 1.00 19.98 O ATOM 1585 CB VAL I 42 21.934 20.058 42.539 1.00 24.43 C ATOM 1586 CG1 VAL I 42 22.330 21.137 43.543 1.00 29.30 C ATOM 1587 CG2 VAL I 42 22.781 20.096 41.283 1.00 24.55 C ATOM 1588 N GLU I 43 20.149 18.826 44.726 1.00 18.29 N ATOM 1589 CA GLU I 43 19.430 18.809 45.982 1.00 20.63 C ATOM 1590 C GLU I 43 19.710 17.539 46.787 1.00 20.19 C ATOM 1591 O GLU I 43 19.652 17.610 48.018 1.00 21.80 O ATOM 1592 CB GLU I 43 17.902 18.913 45.850 1.00 19.81 C ATOM 1593 CG GLU I 43 17.164 19.404 47.089 1.00 31.50 C ATOM 1594 CD GLU I 43 15.748 19.862 46.922 1.00 33.91 C ATOM 1595 OE1 GLU I 43 15.011 20.047 47.882 1.00 30.63 O ATOM 1596 OE2 GLU I 43 15.449 19.949 45.703 1.00 41.05 O ATOM 1597 N SER I 44 19.939 16.427 46.109 1.00 17.17 N ATOM 1598 CA SER I 44 20.175 15.162 46.799 1.00 13.65 C ATOM 1599 C SER I 44 21.638 14.998 47.141 1.00 15.70 C ATOM 1600 O SER I 44 21.950 13.930 47.679 1.00 15.95 O ATOM 1601 CB SER I 44 19.697 13.957 45.966 1.00 13.35 C ATOM 1602 OG SER I 44 20.689 13.723 44.954 1.00 15.18 O ATOM 1603 N ASN I 45 22.472 15.947 46.779 1.00 13.62 N ATOM 1604 CA ASN I 45 23.914 15.893 47.038 1.00 17.33 C ATOM 1605 C ASN I 45 24.537 14.682 46.328 1.00 17.69 C ATOM 1606 O ASN I 45 25.415 13.957 46.850 1.00 15.41 O ATOM 1607 CB ASN I 45 24.138 15.898 48.560 1.00 17.85 C ATOM 1608 CG ASN I 45 25.597 16.051 48.911 1.00 25.81 C ATOM 1609 OD1 ASN I 45 26.317 16.841 48.289 1.00 27.74 O ATOM 1610 ND2 ASN I 45 25.982 15.287 49.943 1.00 27.23 N ATOM 1611 N GLY I 46 24.001 14.470 45.129 1.00 14.46 N ATOM 1612 CA GLY I 46 24.470 13.434 44.224 1.00 16.45 C ATOM 1613 C GLY I 46 23.990 12.022 44.483 1.00 15.93 C ATOM 1614 O GLY I 46 24.558 11.106 43.890 1.00 19.57 O ATOM 1615 N THR I 47 22.964 11.858 45.288 1.00 8.77 N ATOM 1616 CA THR I 47 22.439 10.511 45.611 1.00 12.83 C ATOM 1617 C THR I 47 21.492 9.972 44.571 1.00 16.78 C ATOM 1618 O THR I 47 21.402 8.750 44.392 1.00 20.88 O ATOM 1619 CB THR I 47 21.953 10.904 47.066 1.00 16.62 C ATOM 1620 OG1 THR I 47 22.909 10.212 47.926 1.00 22.68 O ATOM 1621 CG2 THR I 47 20.483 10.909 47.269 1.00 16.77 C ATOM 1622 N LEU I 48 20.742 10.828 43.917 1.00 12.44 N ATOM 1623 CA LEU I 48 19.727 10.484 42.901 1.00 9.93 C ATOM 1624 C LEU I 48 20.385 10.184 41.554 1.00 10.92 C ATOM 1625 O LEU I 48 21.324 10.937 41.204 1.00 12.36 O ATOM 1626 CB LEU I 48 18.792 11.716 42.790 1.00 8.79 C ATOM 1627 CG LEU I 48 17.675 11.586 41.770 1.00 14.95 C ATOM 1628 CD1 LEU I 48 16.685 10.462 42.112 1.00 19.51 C ATOM 1629 CD2 LEU I 48 16.917 12.932 41.746 1.00 14.56 C ATOM 1630 N THR I 49 19.915 9.176 40.877 1.00 12.56 N ATOM 1631 CA THR I 49 20.514 8.778 39.594 1.00 11.72 C ATOM 1632 C THR I 49 19.405 8.521 38.602 1.00 10.52 C ATOM 1633 O THR I 49 18.215 8.472 38.960 1.00 9.46 O ATOM 1634 CB THR I 49 21.484 7.546 39.717 1.00 12.87 C ATOM 1635 OG1 THR I 49 20.687 6.395 40.120 1.00 16.10 O ATOM 1636 CG2 THR I 49 22.661 7.802 40.662 1.00 16.76 C ATOM 1637 N LEU I 50 19.848 8.407 37.362 1.00 9.05 N ATOM 1638 CA LEU I 50 18.832 8.145 36.298 1.00 9.94 C ATOM 1639 C LEU I 50 18.579 6.651 36.135 1.00 12.23 C ATOM 1640 O LEU I 50 19.570 5.894 35.920 1.00 12.92 O ATOM 1641 CB LEU I 50 19.413 8.761 34.999 1.00 13.55 C ATOM 1642 CG LEU I 50 18.363 8.603 33.868 1.00 13.32 C ATOM 1643 CD1 LEU I 50 17.207 9.546 34.119 1.00 19.19 C ATOM 1644 CD2 LEU I 50 19.139 8.865 32.584 1.00 18.36 C ATOM 1645 N SER I 51 17.380 6.215 36.211 1.00 8.78 N ATOM 1646 CA SER I 51 16.949 4.809 35.984 1.00 8.04 C ATOM 1647 C SER I 51 16.834 4.531 34.477 1.00 11.25 C ATOM 1648 O SER I 51 17.480 3.604 33.923 1.00 11.94 O ATOM 1649 CB SER I 51 15.644 4.580 36.713 1.00 15.55 C ATOM 1650 OG SER I 51 15.221 3.260 36.366 1.00 24.31 O ATOM 1651 N HIS I 52 16.075 5.376 33.784 1.00 9.07 N ATOM 1652 CA HIS I 52 15.969 5.261 32.325 1.00 11.69 C ATOM 1653 C HIS I 52 15.292 6.526 31.768 1.00 13.08 C ATOM 1654 O HIS I 52 14.699 7.306 32.537 1.00 10.03 O ATOM 1655 CB HIS I 52 15.116 4.089 31.823 1.00 11.61 C ATOM 1656 CG HIS I 52 13.782 3.936 32.449 1.00 7.44 C ATOM 1657 ND1 HIS I 52 12.624 4.612 32.007 1.00 10.00 N ATOM 1658 CD2 HIS I 52 13.433 3.288 33.585 1.00 9.74 C ATOM 1659 CE1 HIS I 52 11.657 4.285 32.828 1.00 10.50 C ATOM 1660 NE2 HIS I 52 12.093 3.473 33.768 1.00 13.47 N ATOM 1661 N PHE I 53 15.378 6.608 30.421 1.00 8.43 N ATOM 1662 CA PHE I 53 14.619 7.725 29.783 1.00 6.85 C ATOM 1663 C PHE I 53 13.153 7.393 29.664 1.00 11.45 C ATOM 1664 O PHE I 53 12.698 6.215 29.504 1.00 14.04 O ATOM 1665 CB PHE I 53 15.284 8.140 28.472 1.00 7.46 C ATOM 1666 CG PHE I 53 16.736 8.456 28.592 1.00 8.72 C ATOM 1667 CD1 PHE I 53 17.716 7.447 28.436 1.00 8.88 C ATOM 1668 CD2 PHE I 53 17.129 9.759 28.910 1.00 14.65 C ATOM 1669 CE1 PHE I 53 19.060 7.791 28.516 1.00 12.66 C ATOM 1670 CE2 PHE I 53 18.487 10.075 29.046 1.00 12.53 C ATOM 1671 CZ PHE I 53 19.451 9.083 28.839 1.00 15.10 C ATOM 1672 N GLY I 54 12.325 8.445 29.660 1.00 11.29 N ATOM 1673 CA GLY I 54 10.876 8.380 29.608 1.00 10.50 C ATOM 1674 C GLY I 54 10.237 8.342 31.010 1.00 9.88 C ATOM 1675 O GLY I 54 10.935 8.423 32.035 1.00 13.17 O ATOM 1676 N LYS I 55 8.911 8.222 31.030 1.00 9.05 N ATOM 1677 CA LYS I 55 8.212 8.118 32.337 1.00 10.85 C ATOM 1678 C LYS I 55 8.626 6.859 33.098 1.00 13.46 C ATOM 1679 O LYS I 55 8.933 5.790 32.525 1.00 13.82 O ATOM 1680 CB LYS I 55 6.702 7.944 32.078 1.00 16.04 C ATOM 1681 CG LYS I 55 6.051 9.307 31.871 1.00 19.97 C ATOM 1682 CD LYS I 55 4.615 9.061 31.373 1.00 28.17 C ATOM 1683 CE LYS I 55 4.089 10.326 30.700 1.00 35.77 C ATOM 1684 NZ LYS I 55 2.873 9.934 29.915 1.00 42.55 N ATOM 1685 N CYS I 56 8.476 6.902 34.414 1.00 11.33 N ATOM 1686 CA CYS I 56 8.698 5.736 35.282 1.00 11.44 C ATOM 1687 C CYS I 56 7.483 4.781 35.167 1.00 16.54 C ATOM 1688 O CYS I 56 6.365 5.234 34.840 1.00 20.62 O ATOM 1689 CB CYS I 56 8.785 6.112 36.757 1.00 11.71 C ATOM 1690 SG CYS I 56 10.261 6.989 37.199 1.00 10.45 S ATOM 1691 OXT CYS I 56 7.733 3.598 35.450 1.00 23.90 O TER 1692 CYS I 56 HETATM 1693 O HOH E 243 -12.591 35.911 22.839 1.00 5.57 O HETATM 1694 O HOH E 244 -7.974 36.046 35.939 1.00 9.82 O HETATM 1695 O HOH E 245 1.095 27.214 31.984 1.00 9.85 O HETATM 1696 O HOH E 246 3.896 19.560 42.723 1.00 11.99 O HETATM 1697 O HOH E 247 -4.968 43.235 40.022 0.94 10.64 O HETATM 1698 O HOH E 248 -7.031 31.952 23.332 0.80 8.48 O HETATM 1699 O HOH E 249 15.929 41.928 31.758 1.00 14.17 O HETATM 1700 O HOH E 250 -0.688 46.226 39.513 1.00 14.39 O HETATM 1701 O HOH E 251 13.222 40.188 25.599 0.94 12.93 O HETATM 1702 O HOH E 252 -1.446 21.452 40.243 0.82 10.15 O HETATM 1703 O HOH E 253 1.926 41.819 27.988 0.89 12.56 O HETATM 1704 O HOH E 254 8.602 42.566 32.083 0.93 14.29 O HETATM 1705 O HOH E 255 -4.786 19.114 23.186 0.97 15.55 O HETATM 1706 O HOH E 256 11.516 24.103 37.381 1.00 17.17 O HETATM 1707 O HOH E 257 22.956 40.814 28.561 1.00 17.25 O HETATM 1708 O HOH E 258 4.677 17.502 37.607 0.87 13.53 O HETATM 1709 O HOH E 259 5.894 17.488 35.036 0.84 13.94 O HETATM 1710 O HOH E 260 9.911 45.395 38.945 1.00 19.84 O HETATM 1711 O HOH E 261 3.562 43.107 30.048 1.00 20.17 O HETATM 1712 O HOH E 262 7.455 18.685 15.541 0.98 19.90 O HETATM 1713 O HOH E 263 9.916 35.128 15.629 0.89 16.75 O HETATM 1714 O HOH E 264 0.533 9.670 13.651 0.86 16.24 O HETATM 1715 O HOH E 265 -7.940 29.015 33.586 1.00 23.95 O HETATM 1716 O HOH E 266 -7.800 34.365 22.094 0.97 22.54 O HETATM 1717 O HOH E 267 -3.160 37.892 43.838 0.95 21.86 O HETATM 1718 O HOH E 268 2.045 13.279 27.858 1.00 24.27 O HETATM 1719 O HOH E 269 10.783 38.550 16.997 0.88 19.52 O HETATM 1720 O HOH E 270 -7.157 29.814 40.437 0.96 24.10 O HETATM 1721 O HOH E 271 3.839 29.514 44.385 0.82 18.15 O HETATM 1722 O HOH E 272 20.172 35.537 25.216 1.00 27.03 O HETATM 1723 O HOH E 273 -5.280 44.951 37.631 0.94 24.08 O HETATM 1724 O HOH E 274 6.731 26.885 39.873 1.00 27.81 O HETATM 1725 O HOH E 275 -3.730 10.132 21.970 0.92 23.60 O HETATM 1726 O HOH E 276 6.129 16.503 10.602 0.95 25.59 O HETATM 1727 O HOH E 277 13.889 29.942 18.298 0.86 21.35 O HETATM 1728 O HOH E 278 4.301 48.185 37.523 0.70 14.22 O HETATM 1729 O HOH E 279 -0.765 33.779 45.667 0.84 21.23 O HETATM 1730 O HOH E 280 -15.873 33.764 30.197 0.91 25.04 O HETATM 1731 O HOH E 281 -2.118 47.872 29.201 0.76 17.63 O HETATM 1732 O HOH E 282 -10.492 43.000 28.156 1.00 31.01 O HETATM 1733 O HOH E 283 8.308 36.397 42.949 0.93 27.34 O HETATM 1734 O HOH E 284 -1.700 41.528 44.291 0.99 31.50 O HETATM 1735 O HOH E 285 7.668 33.741 44.187 0.90 26.14 O HETATM 1736 O HOH E 286 -8.192 24.086 34.318 1.00 33.25 O HETATM 1737 O HOH E 287 9.219 25.236 46.576 1.00 33.93 O HETATM 1738 O HOH E 288 3.118 41.612 44.017 0.65 14.33 O HETATM 1739 O HOH E 289 8.257 16.134 13.193 1.00 34.31 O HETATM 1740 O HOH E 290 0.827 38.875 10.242 0.82 23.43 O HETATM 1741 O HOH E 291 7.816 43.120 19.695 0.56 11.06 O HETATM 1742 O HOH E 292 -1.672 16.630 34.329 0.62 13.70 O HETATM 1743 O HOH E 293 -4.917 19.364 27.420 0.62 13.60 O HETATM 1744 O HOH E 294 11.357 38.917 26.300 0.84 25.84 O HETATM 1745 O HOH E 295 9.311 21.076 21.270 0.67 17.11 O HETATM 1746 O HOH E 296 -0.022 20.290 8.492 0.85 27.71 O HETATM 1747 O HOH E 297 -4.717 41.812 20.120 0.75 21.75 O HETATM 1748 O HOH E 298 9.009 24.404 38.120 0.71 19.77 O HETATM 1749 O HOH E 299 9.669 19.899 23.607 0.93 33.90 O HETATM 1750 O HOH E 300 -11.406 41.398 33.101 0.75 22.13 O HETATM 1751 O HOH E 301 10.027 41.283 20.398 0.66 17.06 O HETATM 1752 O HOH E 302 -10.174 20.828 20.659 0.83 27.50 O HETATM 1753 O HOH E 303 -9.147 18.100 10.108 1.00 40.68 O HETATM 1754 O HOH E 304 -4.924 21.959 39.072 0.75 23.76 O HETATM 1755 O HOH E 305 -5.398 21.744 31.986 0.91 34.31 O HETATM 1756 O HOH E 306 7.110 31.900 26.913 0.69 20.20 O HETATM 1757 O HOH E 307 17.732 29.475 19.693 0.61 15.67 O HETATM 1758 O HOH E 308 -5.631 46.633 31.867 0.86 31.32 O HETATM 1759 O HOH E 309 -7.368 23.671 36.550 0.63 16.66 O HETATM 1760 O HOH E 310 10.731 19.134 14.074 0.79 26.90 O HETATM 1761 O HOH E 311 4.742 45.945 31.578 0.64 17.58 O HETATM 1762 O HOH E 312 0.291 36.779 8.789 0.83 30.33 O HETATM 1763 O HOH E 313 1.418 15.405 33.187 0.69 21.01 O HETATM 1764 O HOH E 314 3.802 28.208 8.426 1.00 44.84 O HETATM 1765 O HOH E 315 0.258 29.443 42.095 0.60 16.55 O HETATM 1766 O HOH E 316 8.983 44.702 41.807 0.77 27.17 O HETATM 1767 O HOH E 317 0.829 32.062 44.463 0.76 26.44 O HETATM 1768 O HOH E 318 -6.402 45.770 27.680 0.93 40.98 O HETATM 1769 O HOH E 319 4.849 41.976 11.602 1.00 47.36 O HETATM 1770 O HOH E 320 -9.748 17.702 14.127 0.88 36.38 O HETATM 1771 O HOH E 321 8.018 17.322 11.214 0.79 30.86 O HETATM 1772 O HOH E 322 -4.187 29.237 9.479 0.64 21.09 O HETATM 1773 O HOH E 323 -11.498 41.609 21.364 0.67 23.55 O HETATM 1774 O HOH E 324 -5.204 21.541 29.727 0.64 22.06 O HETATM 1775 O HOH E 325 13.406 42.482 37.995 0.63 22.06 O HETATM 1776 O HOH E 326 -10.173 23.789 25.350 0.68 26.20 O HETATM 1777 O HOH E 327 16.843 34.708 19.627 0.69 27.38 O HETATM 1778 O HOH E 328 16.765 40.332 36.645 0.45 11.61 O HETATM 1779 O HOH E 329 -0.622 43.300 16.750 0.63 23.48 O HETATM 1780 O HOH E 330 9.824 42.483 27.757 0.55 18.05 O HETATM 1781 O HOH E 331 -5.903 11.298 11.954 0.68 27.27 O HETATM 1782 O HOH E 332 13.645 24.476 41.399 0.51 15.52 O HETATM 1783 O HOH E 333 6.215 31.658 45.731 0.50 16.08 O HETATM 1784 O HOH E 334 18.316 33.219 36.392 0.60 22.90 O HETATM 1785 O HOH E 335 24.007 31.285 30.107 0.61 23.72 O HETATM 1786 O HOH E 336 -9.498 22.125 28.007 0.75 37.84 O HETATM 1787 O HOH E 337 -3.562 13.067 24.205 0.56 21.07 O HETATM 1788 O HOH E 338 2.525 32.717 8.290 0.72 36.12 O HETATM 1789 O HOH E 339 20.274 25.669 28.510 0.60 25.43 O HETATM 1790 O HOH E 340 0.292 47.499 24.997 0.68 32.94 O HETATM 1791 O HOH E 341 -13.442 27.327 25.241 0.61 27.07 O HETATM 1792 O HOH E 342 4.265 49.500 35.343 0.44 14.94 O HETATM 1793 O HOH E 343 1.935 26.215 45.182 0.54 22.40 O HETATM 1794 O HOH E 344 -0.408 36.739 45.798 0.56 24.29 O HETATM 1795 O HOH E 345 6.317 43.816 30.835 0.60 28.76 O HETATM 1796 O HOH E 346 3.897 48.035 33.014 0.53 22.54 O HETATM 1797 O HOH E 347 -15.330 20.253 14.709 0.67 37.18 O HETATM 1798 O HOH E 348 -3.206 17.647 29.827 0.45 17.00 O HETATM 1799 O HOH E 349 9.664 13.205 25.372 0.51 21.46 O HETATM 1800 O HOH E 350 11.072 25.378 14.002 0.51 22.00 O HETATM 1801 O HOH E 351 12.386 23.035 21.250 0.51 22.18 O HETATM 1802 O HOH E 352 -1.065 14.650 29.865 0.57 27.82 O HETATM 1803 O HOH E 353 4.137 13.373 25.853 0.59 29.79 O HETATM 1804 O HOH E 354 -1.387 27.196 43.357 0.46 18.86 O HETATM 1805 O HOH E 355 6.692 44.835 27.687 0.64 36.06 O HETATM 1806 O HOH E 356 -4.392 19.580 34.079 0.69 43.22 O HETATM 1807 O HOH E 357 -8.403 38.357 4.701 0.55 27.25 O HETATM 1808 O HOH E 358 -0.929 16.176 32.019 0.45 19.02 O HETATM 1809 O HOH E 359 2.880 44.660 14.518 0.42 17.38 O HETATM 1810 O HOH E 360 -4.397 29.049 42.512 0.49 24.07 O HETATM 1811 O HOH E 361 -10.144 27.319 33.243 0.58 34.18 O HETATM 1812 O HOH E 362 -5.170 31.843 5.795 0.50 26.67 O HETATM 1813 O HOH E 363 -13.685 42.806 30.782 0.44 20.35 O HETATM 1814 O HOH E 364 10.070 30.388 44.825 0.41 17.85 O HETATM 1815 O HOH E 365 -11.994 25.228 31.977 0.49 26.32 O HETATM 1816 O HOH E 366 -5.133 23.443 5.898 0.51 29.42 O HETATM 1817 O HOH E 367 20.461 33.618 37.293 0.51 28.87 O HETATM 1818 O HOH E 368 6.045 42.895 44.764 0.51 29.80 O HETATM 1819 O HOH E 369 -15.210 37.605 32.679 0.46 23.87 O HETATM 1820 O HOH E 370 -14.343 31.719 20.442 0.45 27.09 O HETATM 1821 O HOH E 371 11.336 21.923 43.407 0.50 33.06 O HETATM 1822 O HOH E 372 2.502 32.763 47.247 0.53 37.68 O HETATM 1823 O HOH E 373 -7.297 14.788 19.343 0.48 32.21 O HETATM 1824 O HOH E 374 -3.001 28.170 7.216 0.39 26.85 O HETATM 1825 O HOH E 375 -0.914 24.352 44.385 0.38 26.27 O HETATM 1826 O HOH E 376 16.967 37.781 19.381 0.30 16.82 O HETATM 1827 O HOH E 377 9.099 28.554 9.917 0.37 25.71 O HETATM 1828 O HOH I 57 6.491 8.672 39.254 0.97 11.63 O HETATM 1829 O HOH I 58 5.407 8.675 36.834 1.00 17.33 O HETATM 1830 O HOH I 59 16.060 24.685 31.141 1.00 19.64 O HETATM 1831 O HOH I 60 13.915 22.510 39.276 0.97 21.42 O HETATM 1832 O HOH I 61 11.810 5.784 26.691 0.91 19.09 O HETATM 1833 O HOH I 62 16.283 15.403 45.286 0.74 13.20 O HETATM 1834 O HOH I 63 4.855 12.924 34.885 0.80 16.12 O HETATM 1835 O HOH I 64 6.892 14.841 35.833 0.81 16.61 O HETATM 1836 O HOH I 65 10.010 2.495 35.636 0.95 23.57 O HETATM 1837 O HOH I 66 15.524 20.777 30.578 0.75 15.35 O HETATM 1838 O HOH I 67 13.343 3.726 39.281 0.82 19.23 O HETATM 1839 O HOH I 68 9.510 17.460 37.419 0.66 12.80 O HETATM 1840 O HOH I 69 14.236 11.808 45.619 0.88 24.97 O HETATM 1841 O HOH I 70 7.037 14.230 25.920 0.57 11.24 O HETATM 1842 O HOH I 71 8.776 21.417 38.753 0.88 29.06 O HETATM 1843 O HOH I 72 14.871 17.826 28.953 0.65 19.02 O HETATM 1844 O HOH I 73 13.745 19.782 40.374 0.70 22.19 O HETATM 1845 O HOH I 74 23.197 6.736 44.041 0.75 25.48 O HETATM 1846 O HOH I 75 7.439 7.880 28.566 0.64 18.53 O HETATM 1847 O HOH I 76 19.751 1.856 36.580 0.91 39.83 O HETATM 1848 O HOH I 77 7.474 19.313 39.134 0.57 15.95 O HETATM 1849 O HOH I 78 14.436 15.773 28.937 0.67 22.55 O HETATM 1850 O HOH I 79 14.514 22.515 31.025 0.71 27.22 O HETATM 1851 O HOH I 80 22.867 6.174 34.336 0.84 38.95 O HETATM 1852 O HOH I 81 15.673 29.201 42.281 0.71 28.44 O HETATM 1853 O HOH I 82 20.803 5.491 42.666 0.68 26.33 O HETATM 1854 O HOH I 83 8.663 15.271 39.210 0.47 12.80 O HETATM 1855 O HOH I 84 10.526 17.349 40.156 0.52 15.87 O HETATM 1856 O HOH I 85 20.437 12.588 50.148 0.81 39.51 O HETATM 1857 O HOH I 86 19.267 6.687 44.523 0.69 29.51 O HETATM 1858 O HOH I 87 23.345 4.690 42.510 0.63 26.04 O HETATM 1859 O HOH I 88 9.093 4.864 29.745 0.73 34.61 O HETATM 1860 O HOH I 89 17.094 7.488 44.757 0.68 31.21 O HETATM 1861 O HOH I 90 22.691 8.297 36.596 0.59 25.09 O HETATM 1862 O HOH I 91 12.684 14.951 44.202 0.52 20.39 O HETATM 1863 O HOH I 92 18.232 22.521 43.048 0.52 21.60 O HETATM 1864 O HOH I 93 4.606 6.769 35.354 0.51 22.89 O HETATM 1865 O HOH I 94 26.652 11.548 42.340 0.61 33.50 O HETATM 1866 O HOH I 95 16.686 15.242 48.142 0.56 29.93 O HETATM 1867 O HOH I 96 12.428 2.441 37.344 0.54 27.23 O HETATM 1868 O HOH I 97 23.001 5.809 36.632 0.49 24.19 O HETATM 1869 O HOH I 98 20.421 4.062 37.996 0.49 25.26 O HETATM 1870 O HOH I 99 20.582 20.223 31.028 0.48 26.42 O HETATM 1871 O HOH I 100 26.895 15.446 36.691 0.44 26.74 O HETATM 1872 O HOH I 101 15.026 24.316 26.960 0.49 43.02 O HETATM 1873 O HOH I 102 15.079 2.231 42.206 0.37 25.45 O HETATM 1874 O HOH I 103 22.843 24.381 30.648 0.34 25.80 O CONECT 95 248 CONECT 248 95 CONECT 969 1141 CONECT 1141 969 CONECT 1325 1560 CONECT 1386 1535 CONECT 1454 1690 CONECT 1535 1386 CONECT 1560 1325 CONECT 1690 1454 MASTER 347 0 0 2 17 13 0 6 1872 2 10 20 END propka-3.5.1/tests/pdb/3SGB.pdb000066400000000000000000005601071454467047000161340ustar00rootroot00000000000000HEADER COMPLEX(SERINE PROTEINASE-INHIBITOR) 21-JAN-83 3SGB TITLE STRUCTURE OF THE COMPLEX OF STREPTOMYCES GRISEUS PROTEASE B TITLE 2 AND THE THIRD DOMAIN OF THE TURKEY OVOMUCOID INHIBITOR AT TITLE 3 1.8 ANGSTROMS RESOLUTION COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEINASE B (SGPB); COMPND 3 CHAIN: E; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: TURKEY OVOMUCOID INHIBITOR (OMTKY3); COMPND 7 CHAIN: I; COMPND 8 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES GRISEUS; SOURCE 3 ORGANISM_TAXID: 1911; SOURCE 4 ORGAN: PANCREATIC; SOURCE 5 MOL_ID: 2 KEYWDS COMPLEX(SERINE PROTEINASE-INHIBITOR) EXPDTA X-RAY DIFFRACTION AUTHOR R.J.READ,M.FUJINAGA,A.R.SIELECKI,M.N.G.JAMES REVDAT 8 24-FEB-09 3SGB 1 VERSN REVDAT 7 01-APR-03 3SGB 1 JRNL REVDAT 6 15-JUL-90 3SGB 1 HEADER REVDAT 5 09-JAN-89 3SGB 3 REMARK FORMUL HETATM REVDAT 4 17-FEB-84 3SGB 1 JRNL REVDAT 3 27-OCT-83 3SGB 1 JRNL REVDAT 2 30-SEP-83 3SGB 1 REVDAT REVDAT 1 12-JUL-83 3SGB 0 SPRSDE 12-JUL-83 3SGB 2SGB JRNL AUTH R.J.READ,M.FUJINAGA,A.R.SIELECKI,M.N.JAMES JRNL TITL STRUCTURE OF THE COMPLEX OF STREPTOMYCES GRISEUS JRNL TITL 2 PROTEASE B AND THE THIRD DOMAIN OF THE TURKEY JRNL TITL 3 OVOMUCOID INHIBITOR AT 1.8-A RESOLUTION. JRNL REF BIOCHEMISTRY V. 22 4420 1983 JRNL REFN ISSN 0006-2960 JRNL PMID 6414511 JRNL DOI 10.1021/BI00288A012 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH M.FUJINAGA,A.R.SIELECKI,R.J.READ,W.ARDELT, REMARK 1 AUTH 2 M.LASKOWSKIJUNIOR,M.N.G.JAMES REMARK 1 TITL CRYSTAL AND MOLECULAR STRUCTURES OF THE COMPLEX OF REMARK 1 TITL 2 ALPHA-CHYMOTRYPSIN WITH ITS INHIBITOR TURKEY REMARK 1 TITL 3 OVOMUCOID THIRD DOMAIN AT 1.8 ANGSTROMS RESOLUTION REMARK 1 REF J.MOL.BIOL. V. 195 397 1987 REMARK 1 REFN ISSN 0022-2836 REMARK 1 REFERENCE 2 REMARK 1 AUTH M.FUJINAGA,R.J.READ,A.SIELECKI,W.ARDELT, REMARK 1 AUTH 2 M.LASKOWSKI JUNIOR,M.N.G.JAMES REMARK 1 TITL REFINED CRYSTAL STRUCTURE OF THE MOLECULAR COMPLEX REMARK 1 TITL 2 OF STREPTOMYCES GRISEUS PROTEASE B, A SERINE REMARK 1 TITL 3 PROTEASE, WITH THE THIRD DOMAIN OF THE OVOMUCOID REMARK 1 TITL 4 INHIBITOR FROM TURKEY REMARK 1 REF PROC.NATL.ACAD.SCI.USA V. 79 4868 1982 REMARK 1 REFN ISSN 0027-8424 REMARK 1 REFERENCE 3 REMARK 1 AUTH M.N.G.JAMES,G.D.BRAYER,L.T.J.DELBAERE,A.R.SIELECKI, REMARK 1 AUTH 2 A.GERTLER REMARK 1 TITL CRYSTAL STRUCTURE STUDIES AND INHIBITION KINETICS REMARK 1 TITL 2 OF TRIPEPTIDE CHLOROMETHYL KETONE INHIBITORS WITH REMARK 1 TITL 3 STREPTOMYCES GRISEUS PROTEASE B REMARK 1 REF J.MOL.BIOL. V. 139 423 1980 REMARK 1 REFN ISSN 0022-2836 REMARK 1 REFERENCE 4 REMARK 1 AUTH L.T.J.DELBAERE,G.D.BRAYER,M.M.G.JAMES REMARK 1 TITL THE 2.8 ANGSTROMS RESOLUTION STRUCTURE OF REMARK 1 TITL 2 STREPTOMYCES GRISEUS PROTEASE B AND ITS HOMOLOGY REMARK 1 TITL 3 WITH ALPHA-CHYMOTRYPSIN AND STREPTOMYCES GRISEUS REMARK 1 TITL 4 PROTEASE A REMARK 1 REF CAN.J.BIOCHEM. V. 57 135 1979 REMARK 1 REFN ISSN 0008-4018 REMARK 1 REFERENCE 5 REMARK 1 AUTH M.N.G.JAMES,L.T.J.DELBAERE,G.D.BRAYER REMARK 1 TITL AMINO ACID SEQUENCE ALIGNMENT OF BACTERIAL AND REMARK 1 TITL 2 MAMMALIAN PANCREATIC SERINE PROTEASES BASED ON REMARK 1 TITL 3 TOPOLOGICAL EQUIVALENCES REMARK 1 REF CAN.J.BIOCHEM. V. 56 396 1978 REMARK 1 REFN ISSN 0008-4018 REMARK 1 REFERENCE 6 REMARK 1 AUTH M.N.G.JAMES REMARK 1 TITL RELATIONSHIP BETWEEN THE STRUCTURES AND ACTIVITIES REMARK 1 TITL 2 OF SOME MICROBIAL SERINE PROTEASES. II. COMPARISON REMARK 1 TITL 3 OF THE TERTIARY STRUCTURES OF MICROBIAL AND REMARK 1 TITL 4 PANCREATIC SERINE PROTEASES REMARK 1 REF MIAMI WINTER SYMP. V. 11 125 1976 REMARK 1 REFN ISSN 0097-0808 REMARK 1 REFERENCE 7 REMARK 1 AUTH L.T.J.DELBAERE,W.L.B.HUTCHEON,M.N.G.JAMES, REMARK 1 AUTH 2 W.E.THEISSEN REMARK 1 TITL TERTIARY STRUCTURAL DIFFERENCES BETWEEN MICROBIAL REMARK 1 TITL 2 SERINE PROTEASES AND PANCREATIC SERINE ENZYMES REMARK 1 REF NATURE V. 257 758 1975 REMARK 1 REFN ISSN 0028-0836 REMARK 1 REFERENCE 8 REMARK 1 AUTH P.W.CODDING,L.T.J.DELBAERE,K.HAYAKAWA, REMARK 1 AUTH 2 W.L.B.HUTCHEON,M.N.G.JAMES,L.JURASEK REMARK 1 TITL 4.5 ANGSTROMS RESOLUTION STRUCTURE OF A BACTERIAL REMARK 1 TITL 2 SERINE PROTEASE FROM STREPTOMYCES GRISEUS REMARK 1 REF CAN.J.BIOCHEM. V. 52 208 1974 REMARK 1 REFN ISSN 0008-4018 REMARK 2 REMARK 2 RESOLUTION. 1.80 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NULL REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 6.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL REMARK 3 COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 NUMBER OF REFLECTIONS : NULL REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 R VALUE (WORKING SET) : 0.125 REMARK 3 FREE R VALUE : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : NULL REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL REMARK 3 BIN R VALUE (WORKING SET) : NULL REMARK 3 BIN FREE R VALUE : NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 1690 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 182 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.14 REMARK 3 ESD FROM SIGMAA (A) : NULL REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM C-V SIGMAA (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : NULL REMARK 3 BOND ANGLES (DEGREES) : NULL REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL REMARK 3 IMPROPER ANGLES (DEGREES) : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : NULL REMARK 3 TOPOLOGY FILE 1 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 3SGB COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : NULL REMARK 200 TEMPERATURE (KELVIN) : NULL REMARK 200 PH : NULL REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : NULL REMARK 200 RADIATION SOURCE : NULL REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL REMARK 200 WAVELENGTH OR RANGE (A) : NULL REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : NULL REMARK 200 DETECTOR MANUFACTURER : NULL REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL REMARK 200 RESOLUTION RANGE HIGH (A) : NULL REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : NULL REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: NULL REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL REMARK 200 SOFTWARE USED: NULL REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 38.33 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.99 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: NULL REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,Y+1/2,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 27.26000 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 1270 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 9690 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -8.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: E, I REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 LEU I 1 REMARK 465 ALA I 2 REMARK 465 ALA I 3 REMARK 465 VAL I 4 REMARK 465 SER I 5 REMARK 465 VAL I 6 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 ARG E 41 NE - CZ - NH1 ANGL. DEV. = 3.9 DEGREES REMARK 500 ARG E 48A NE - CZ - NH1 ANGL. DEV. = 4.4 DEGREES REMARK 500 ARG E 48A NE - CZ - NH2 ANGL. DEV. = -4.6 DEGREES REMARK 500 ARG E 107 NE - CZ - NH2 ANGL. DEV. = -3.1 DEGREES REMARK 500 ASP E 116 CB - CG - OD2 ANGL. DEV. = -5.9 DEGREES REMARK 500 ARG E 138 NE - CZ - NH1 ANGL. DEV. = 6.1 DEGREES REMARK 500 VAL E 162 O - C - N ANGL. DEV. = 9.6 DEGREES REMARK 500 ARG E 182 CD - NE - CZ ANGL. DEV. = 11.2 DEGREES REMARK 500 GLU E 233 CA - CB - CG ANGL. DEV. = 16.7 DEGREES REMARK 500 ALA I 15 N - CA - CB ANGL. DEV. = 8.9 DEGREES REMARK 500 GLU I 19 CG - CD - OE1 ANGL. DEV. = 12.5 DEGREES REMARK 500 TYR I 31 CG - CD1 - CE1 ANGL. DEV. = -4.9 DEGREES REMARK 500 THR I 47 N - CA - CB ANGL. DEV. = -15.5 DEGREES REMARK 500 THR I 47 OG1 - CB - CG2 ANGL. DEV. = 14.7 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 SER E 33 -163.43 -108.54 REMARK 500 CYS E 42 -165.45 -126.61 REMARK 500 PRO E 99A -154.25 -78.72 REMARK 500 ASN E 100 -66.71 79.77 REMARK 500 ASP E 102 74.12 -150.09 REMARK 500 LYS E 115 72.50 -117.36 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG E 81 0.09 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 700 REMARK 700 SHEET REMARK 700 THE SEVEN-STRANDED SHEETS BL1 AND BL2 PRESENTED ON SHEET REMARK 700 RECORDS BELOW ARE ACTUALLY SIX-STRANDED BETA BARRELS. THIS REMARK 700 IS DENOTED BY THE FIRST STRAND RECURRING AS THE LAST REMARK 700 STRAND. DBREF 3SGB E 16 242 UNP P00777 PRTB_STRGR 115 299 DBREF 3SGB I 1 56 UNP P68390 IOVO_MELGA 130 185 SEQADV 3SGB VAL E 235A UNP P00777 SER 292 CONFLICT SEQRES 1 E 185 ILE SER GLY GLY ASP ALA ILE TYR SER SER THR GLY ARG SEQRES 2 E 185 CYS SER LEU GLY PHE ASN VAL ARG SER GLY SER THR TYR SEQRES 3 E 185 TYR PHE LEU THR ALA GLY HIS CYS THR ASP GLY ALA THR SEQRES 4 E 185 THR TRP TRP ALA ASN SER ALA ARG THR THR VAL LEU GLY SEQRES 5 E 185 THR THR SER GLY SER SER PHE PRO ASN ASN ASP TYR GLY SEQRES 6 E 185 ILE VAL ARG TYR THR ASN THR THR ILE PRO LYS ASP GLY SEQRES 7 E 185 THR VAL GLY GLY GLN ASP ILE THR SER ALA ALA ASN ALA SEQRES 8 E 185 THR VAL GLY MET ALA VAL THR ARG ARG GLY SER THR THR SEQRES 9 E 185 GLY THR HIS SER GLY SER VAL THR ALA LEU ASN ALA THR SEQRES 10 E 185 VAL ASN TYR GLY GLY GLY ASP VAL VAL TYR GLY MET ILE SEQRES 11 E 185 ARG THR ASN VAL CYS ALA GLU PRO GLY ASP SER GLY GLY SEQRES 12 E 185 PRO LEU TYR SER GLY THR ARG ALA ILE GLY LEU THR SER SEQRES 13 E 185 GLY GLY SER GLY ASN CYS SER SER GLY GLY THR THR PHE SEQRES 14 E 185 PHE GLN PRO VAL THR GLU ALA LEU VAL ALA TYR GLY VAL SEQRES 15 E 185 SER VAL TYR SEQRES 1 I 56 LEU ALA ALA VAL SER VAL ASP CYS SER GLU TYR PRO LYS SEQRES 2 I 56 PRO ALA CYS THR LEU GLU TYR ARG PRO LEU CYS GLY SER SEQRES 3 I 56 ASP ASN LYS THR TYR GLY ASN LYS CYS ASN PHE CYS ASN SEQRES 4 I 56 ALA VAL VAL GLU SER ASN GLY THR LEU THR LEU SER HIS SEQRES 5 I 56 PHE GLY LYS CYS FORMUL 3 HOH *182(H2 O) HELIX 1 HA PRO E 230 TYR E 237 1 9 HELIX 2 HB ASN I 33 GLU I 43 1 11 SHEET 1 BL1 7 GLY E 19 SER E 33 0 SHEET 2 BL1 7 GLY E 40 SER E 48B-1 SHEET 3 BL1 7 THR E 49 THR E 54 -1 SHEET 4 BL1 7 TYR E 103 THR E 109 -1 SHEET 5 BL1 7 THR E 83 SER E 93 -1 SHEET 6 BL1 7 THR E 64 ALA E 68 -1 SHEET 7 BL1 7 GLY E 19 SER E 33 -1 SHEET 1 BL2 7 GLY E 133 GLY E 140 0 SHEET 2 BL2 7 GLY E 156 VAL E 169 -1 SHEET 3 BL2 7 VAL E 177 ASN E 184 -1 SHEET 4 BL2 7 GLY E 223 GLN E 229 -1 SHEET 5 BL2 7 ARG E 208 ASN E 219 -1 SHEET 6 BL2 7 GLY E 196 SER E 201 -1 SHEET 7 BL2 7 GLY E 133 GLY E 140 -1 SHEET 1 SH1 3 ASN I 28 GLY I 32 0 SHEET 2 SH1 3 ARG I 21 GLY I 25 -1 SHEET 3 SH1 3 SER I 51 HIS I 52 -1 SSBOND 1 CYS E 42 CYS E 58 1555 1555 2.05 SSBOND 2 CYS E 191 CYS E 220 1555 1555 2.06 SSBOND 3 CYS I 8 CYS I 38 1555 1555 2.04 SSBOND 4 CYS I 16 CYS I 35 1555 1555 1.96 SSBOND 5 CYS I 24 CYS I 56 1555 1555 2.02 CISPEP 1 PHE E 94 PRO E 99A 0 -3.19 CISPEP 2 TYR I 11 PRO I 12 0 1.08 CRYST1 45.350 54.520 45.650 90.00 119.20 90.00 P 1 21 1 2 ORIGX1 0.022051 0.000000 0.012324 0.00000 ORIGX2 0.000000 0.018342 0.000000 0.00000 ORIGX3 0.000000 0.000000 0.025095 0.00000 SCALE1 0.022051 0.000000 0.012324 0.00000 SCALE2 0.000000 0.018342 0.000000 0.00000 SCALE3 0.000000 0.000000 0.025095 0.00000 ATOM 1 N ILE E 16 -9.947 23.613 20.817 1.00 16.42 N ATOM 2 CA ILE E 16 -8.679 23.683 21.590 1.00 12.69 C ATOM 3 C ILE E 16 -8.552 25.139 22.052 1.00 13.95 C ATOM 4 O ILE E 16 -8.960 26.039 21.307 1.00 11.71 O ATOM 5 CB ILE E 16 -7.492 23.127 20.765 1.00 14.46 C ATOM 6 CG1 ILE E 16 -6.267 22.953 21.698 1.00 11.29 C ATOM 7 CG2 ILE E 16 -7.113 23.951 19.502 1.00 15.46 C ATOM 8 CD1 ILE E 16 -5.065 22.173 21.048 1.00 11.69 C ATOM 9 N SER E 17 -8.112 25.286 23.328 1.00 10.87 N ATOM 10 CA SER E 17 -8.078 26.688 23.826 1.00 10.79 C ATOM 11 C SER E 17 -6.795 26.878 24.615 1.00 11.19 C ATOM 12 O SER E 17 -5.987 25.962 24.694 1.00 7.25 O ATOM 13 CB SER E 17 -9.371 26.955 24.607 1.00 14.18 C ATOM 14 OG SER E 17 -9.313 26.350 25.874 1.00 14.94 O ATOM 15 N GLY E 18 -6.622 28.100 25.125 1.00 7.17 N ATOM 16 CA GLY E 18 -5.395 28.399 25.898 1.00 7.45 C ATOM 17 C GLY E 18 -5.247 27.418 27.077 1.00 7.82 C ATOM 18 O GLY E 18 -6.226 27.233 27.815 1.00 7.71 O ATOM 19 N GLY E 19 -4.045 26.960 27.273 1.00 5.59 N ATOM 20 CA GLY E 19 -3.762 26.001 28.388 1.00 7.08 C ATOM 21 C GLY E 19 -3.762 24.556 27.926 1.00 8.86 C ATOM 22 O GLY E 19 -3.253 23.743 28.703 1.00 7.39 O ATOM 23 N ASP E 29 -4.442 24.201 26.838 1.00 5.21 N ATOM 24 CA ASP E 29 -4.463 22.811 26.364 1.00 8.79 C ATOM 25 C ASP E 29 -3.088 22.282 25.926 1.00 8.02 C ATOM 26 O ASP E 29 -2.236 23.051 25.479 1.00 6.20 O ATOM 27 CB ASP E 29 -5.517 22.637 25.264 1.00 6.42 C ATOM 28 CG ASP E 29 -6.934 22.838 25.707 1.00 10.94 C ATOM 29 OD1 ASP E 29 -7.793 23.057 24.810 1.00 12.19 O ATOM 30 OD2 ASP E 29 -7.160 22.702 26.930 1.00 13.76 O ATOM 31 N ALA E 30 -2.958 20.947 26.025 1.00 4.16 N ATOM 32 CA ALA E 30 -1.670 20.336 25.643 1.00 6.19 C ATOM 33 C ALA E 30 -1.447 20.494 24.140 1.00 8.64 C ATOM 34 O ALA E 30 -2.403 20.358 23.351 1.00 6.66 O ATOM 35 CB ALA E 30 -1.651 18.820 25.902 1.00 6.87 C ATOM 36 N ILE E 31 -0.205 20.619 23.802 1.00 3.88 N ATOM 37 CA ILE E 31 0.254 20.630 22.395 1.00 9.60 C ATOM 38 C ILE E 31 1.508 19.709 22.367 1.00 6.33 C ATOM 39 O ILE E 31 2.367 19.802 23.232 1.00 8.70 O ATOM 40 CB ILE E 31 0.581 21.972 21.722 1.00 5.74 C ATOM 41 CG1 ILE E 31 1.637 22.751 22.550 1.00 4.81 C ATOM 42 CG2 ILE E 31 -0.777 22.778 21.546 1.00 6.79 C ATOM 43 CD1 ILE E 31 2.060 24.163 21.973 1.00 9.24 C ATOM 44 N TYR E 32 1.563 18.946 21.287 1.00 7.44 N ATOM 45 CA TYR E 32 2.713 17.992 21.152 1.00 8.52 C ATOM 46 C TYR E 32 3.572 18.242 19.924 1.00 10.33 C ATOM 47 O TYR E 32 3.023 18.362 18.797 1.00 11.24 O ATOM 48 CB TYR E 32 2.073 16.601 21.056 1.00 8.05 C ATOM 49 CG TYR E 32 1.280 16.192 22.272 1.00 6.91 C ATOM 50 CD1 TYR E 32 1.935 15.456 23.292 1.00 14.08 C ATOM 51 CD2 TYR E 32 -0.024 16.580 22.447 1.00 8.81 C ATOM 52 CE1 TYR E 32 1.211 15.086 24.423 1.00 9.41 C ATOM 53 CE2 TYR E 32 -0.756 16.182 23.579 1.00 6.55 C ATOM 54 CZ TYR E 32 -0.119 15.391 24.515 1.00 9.28 C ATOM 55 OH TYR E 32 -0.901 15.069 25.591 1.00 18.55 O ATOM 56 N SER E 33 4.850 18.242 20.136 1.00 9.35 N ATOM 57 CA SER E 33 5.798 18.433 18.976 1.00 14.23 C ATOM 58 C SER E 33 6.449 17.081 18.753 1.00 15.84 C ATOM 59 O SER E 33 5.985 16.100 19.347 1.00 15.37 O ATOM 60 CB SER E 33 6.796 19.545 19.259 1.00 13.69 C ATOM 61 OG SER E 33 7.659 18.995 20.271 1.00 11.71 O ATOM 62 N SER E 34 7.563 17.070 18.016 1.00 20.19 N ATOM 63 CA SER E 34 8.258 15.784 17.828 1.00 23.20 C ATOM 64 C SER E 34 9.071 15.451 19.084 1.00 23.19 C ATOM 65 O SER E 34 9.327 14.262 19.291 1.00 20.42 O ATOM 66 CB SER E 34 9.141 15.702 16.597 1.00 27.12 C ATOM 67 OG SER E 34 8.370 14.862 15.704 1.00 33.99 O ATOM 68 N THR E 39 9.421 16.492 19.829 1.00 20.76 N ATOM 69 CA THR E 39 10.240 16.242 21.032 1.00 20.41 C ATOM 70 C THR E 39 9.489 16.154 22.351 1.00 22.49 C ATOM 71 O THR E 39 9.941 15.369 23.232 1.00 24.77 O ATOM 72 CB THR E 39 11.306 17.392 21.080 1.00 25.24 C ATOM 73 OG1 THR E 39 10.489 18.608 21.196 1.00 25.40 O ATOM 74 CG2 THR E 39 12.180 17.435 19.817 1.00 30.22 C ATOM 75 N GLY E 40 8.384 16.868 22.487 1.00 15.46 N ATOM 76 CA GLY E 40 7.727 16.841 23.818 1.00 16.37 C ATOM 77 C GLY E 40 6.394 17.566 23.850 1.00 12.04 C ATOM 78 O GLY E 40 5.789 17.703 22.790 1.00 13.35 O ATOM 79 N ARG E 41 6.016 17.904 25.101 1.00 7.26 N ATOM 80 CA ARG E 41 4.698 18.510 25.260 1.00 6.88 C ATOM 81 C ARG E 41 4.841 19.922 25.874 1.00 3.64 C ATOM 82 O ARG E 41 5.616 20.025 26.790 1.00 5.97 O ATOM 83 CB ARG E 41 3.716 17.686 26.109 1.00 6.42 C ATOM 84 CG ARG E 41 2.419 18.368 26.555 1.00 2.74 C ATOM 85 CD ARG E 41 1.458 17.479 27.293 1.00 5.38 C ATOM 86 NE ARG E 41 2.027 16.618 28.329 1.00 11.70 N ATOM 87 CZ ARG E 41 2.108 17.048 29.612 1.00 11.23 C ATOM 88 NH1 ARG E 41 1.681 18.215 30.026 1.00 8.58 N ATOM 89 NH2 ARG E 41 2.645 16.247 30.540 1.00 15.58 N ATOM 90 N CYS E 42 4.065 20.821 25.240 1.00 5.05 N ATOM 91 CA CYS E 42 4.008 22.195 25.822 1.00 5.00 C ATOM 92 C CYS E 42 2.536 22.479 26.005 1.00 3.39 C ATOM 93 O CYS E 42 1.706 21.524 25.966 1.00 6.85 O ATOM 94 CB CYS E 42 4.735 23.149 24.886 1.00 4.46 C ATOM 95 SG CYS E 42 6.516 22.882 24.953 1.00 9.23 S ATOM 96 N SER E 43 2.187 23.711 26.225 1.00 3.47 N ATOM 97 CA SER E 43 0.772 24.163 26.296 1.00 3.02 C ATOM 98 C SER E 43 0.535 25.265 25.276 1.00 4.65 C ATOM 99 O SER E 43 1.433 26.061 25.001 1.00 6.07 O ATOM 100 CB SER E 43 0.565 24.730 27.715 1.00 4.77 C ATOM 101 OG SER E 43 0.747 23.678 28.695 1.00 4.81 O ATOM 102 N LEU E 44 -0.703 25.303 24.782 1.00 4.11 N ATOM 103 CA LEU E 44 -1.116 26.399 23.881 1.00 5.36 C ATOM 104 C LEU E 44 -1.291 27.680 24.690 1.00 5.87 C ATOM 105 O LEU E 44 -1.804 27.620 25.818 1.00 7.58 O ATOM 106 CB LEU E 44 -2.429 25.881 23.244 1.00 5.23 C ATOM 107 CG LEU E 44 -2.826 26.775 22.056 1.00 6.38 C ATOM 108 CD1 LEU E 44 -3.541 25.837 21.080 1.00 7.99 C ATOM 109 CD2 LEU E 44 -3.688 27.936 22.479 1.00 7.36 C ATOM 110 N GLY E 45 -0.748 28.781 24.132 1.00 6.71 N ATOM 111 CA GLY E 45 -0.789 30.073 24.846 1.00 3.48 C ATOM 112 C GLY E 45 -2.122 30.722 24.611 1.00 6.43 C ATOM 113 O GLY E 45 -3.048 30.662 25.471 1.00 5.67 O ATOM 114 N PHE E 46 -2.220 31.393 23.431 1.00 5.59 N ATOM 115 CA PHE E 46 -3.487 32.052 23.092 1.00 5.38 C ATOM 116 C PHE E 46 -3.699 31.780 21.574 1.00 4.71 C ATOM 117 O PHE E 46 -2.684 31.780 20.845 1.00 7.21 O ATOM 118 CB PHE E 46 -3.487 33.568 23.296 1.00 10.76 C ATOM 119 CG PHE E 46 -3.239 34.020 24.718 1.00 5.20 C ATOM 120 CD1 PHE E 46 -4.337 34.140 25.571 1.00 6.30 C ATOM 121 CD2 PHE E 46 -1.949 34.277 25.153 1.00 6.54 C ATOM 122 CE1 PHE E 46 -4.183 34.549 26.910 1.00 7.50 C ATOM 123 CE2 PHE E 46 -1.767 34.718 26.492 1.00 6.91 C ATOM 124 CZ PHE E 46 -2.881 34.816 27.332 1.00 6.77 C ATOM 125 N ASN E 47 -4.961 31.633 21.259 1.00 7.20 N ATOM 126 CA ASN E 47 -5.391 31.583 19.829 1.00 6.68 C ATOM 127 C ASN E 47 -5.382 33.050 19.367 1.00 9.62 C ATOM 128 O ASN E 47 -5.960 33.944 20.012 1.00 10.62 O ATOM 129 CB ASN E 47 -6.757 30.946 19.669 1.00 13.59 C ATOM 130 CG ASN E 47 -6.646 29.408 19.697 1.00 10.51 C ATOM 131 OD1 ASN E 47 -5.612 28.868 19.259 1.00 11.65 O ATOM 132 ND2 ASN E 47 -7.617 28.732 20.283 1.00 9.30 N ATOM 133 N VAL E 48 -4.842 33.312 18.199 1.00 9.73 N ATOM 134 CA VAL E 48 -4.739 34.664 17.633 1.00 10.44 C ATOM 135 C VAL E 48 -5.034 34.598 16.115 1.00 12.76 C ATOM 136 O VAL E 48 -5.073 33.492 15.553 1.00 9.85 O ATOM 137 CB VAL E 48 -3.367 35.269 17.928 1.00 10.23 C ATOM 138 CG1 VAL E 48 -3.082 35.482 19.422 1.00 10.78 C ATOM 139 CG2 VAL E 48 -2.228 34.500 17.271 1.00 17.69 C ATOM 140 N ARG E 48A -5.150 35.803 15.569 1.00 14.19 N ATOM 141 CA ARG E 48A -5.370 35.754 14.063 1.00 12.36 C ATOM 142 C ARG E 48A -4.893 37.057 13.453 1.00 13.12 C ATOM 143 O ARG E 48A -4.698 38.060 14.126 1.00 13.84 O ATOM 144 CB ARG E 48A -6.850 35.498 13.903 1.00 17.85 C ATOM 145 CG ARG E 48A -7.723 36.741 14.095 1.00 25.71 C ATOM 146 CD ARG E 48A -9.100 36.354 14.505 1.00 36.17 C ATOM 147 NE ARG E 48A -10.080 36.790 13.517 1.00 44.35 N ATOM 148 CZ ARG E 48A -11.327 37.183 13.776 1.00 45.84 C ATOM 149 NH1 ARG E 48A -11.893 37.150 14.967 1.00 46.23 N ATOM 150 NH2 ARG E 48A -12.013 37.668 12.732 1.00 51.48 N ATOM 151 N SER E 48B -4.748 36.992 12.130 1.00 19.06 N ATOM 152 CA SER E 48B -4.414 38.137 11.273 1.00 21.48 C ATOM 153 C SER E 48B -5.383 37.924 10.078 1.00 24.31 C ATOM 154 O SER E 48B -5.251 36.888 9.420 1.00 20.83 O ATOM 155 CB SER E 48B -3.002 38.148 10.759 1.00 24.48 C ATOM 156 OG SER E 48B -2.723 39.467 10.261 1.00 33.51 O ATOM 157 N GLY E 48C -6.321 38.813 9.930 1.00 28.69 N ATOM 158 CA GLY E 48C -7.352 38.666 8.878 1.00 29.44 C ATOM 159 C GLY E 48C -8.018 37.308 9.153 1.00 32.77 C ATOM 160 O GLY E 48C -8.549 37.025 10.257 1.00 34.68 O ATOM 161 N SER E 48D -7.917 36.458 8.145 1.00 30.11 N ATOM 162 CA SER E 48D -8.484 35.116 8.137 1.00 29.79 C ATOM 163 C SER E 48D -7.524 33.993 8.488 1.00 26.90 C ATOM 164 O SER E 48D -7.885 32.805 8.364 1.00 29.66 O ATOM 165 CB SER E 48D -8.989 34.898 6.687 1.00 40.09 C ATOM 166 OG SER E 48D -7.934 35.242 5.782 1.00 43.73 O ATOM 167 N THR E 49 -6.304 34.293 8.862 1.00 24.49 N ATOM 168 CA THR E 49 -5.299 33.257 9.165 1.00 20.34 C ATOM 169 C THR E 49 -5.272 33.137 10.707 1.00 19.95 C ATOM 170 O THR E 49 -4.955 34.168 11.325 1.00 20.87 O ATOM 171 CB THR E 49 -3.874 33.606 8.619 1.00 21.41 C ATOM 172 OG1 THR E 49 -4.038 33.988 7.201 1.00 30.38 O ATOM 173 CG2 THR E 49 -2.821 32.499 8.723 1.00 22.36 C ATOM 174 N TYR E 50 -5.538 31.938 11.150 1.00 18.37 N ATOM 175 CA TYR E 50 -5.550 31.578 12.568 1.00 13.42 C ATOM 176 C TYR E 50 -4.184 30.902 12.907 1.00 14.51 C ATOM 177 O TYR E 50 -3.561 30.144 12.150 1.00 11.36 O ATOM 178 CB TYR E 50 -6.674 30.591 12.899 1.00 19.46 C ATOM 179 CG TYR E 50 -8.012 31.300 12.859 1.00 25.29 C ATOM 180 CD1 TYR E 50 -8.766 31.382 11.684 1.00 29.91 C ATOM 181 CD2 TYR E 50 -8.481 31.960 13.991 1.00 23.75 C ATOM 182 CE1 TYR E 50 -9.984 32.036 11.648 1.00 34.23 C ATOM 183 CE2 TYR E 50 -9.715 32.598 13.983 1.00 29.02 C ATOM 184 CZ TYR E 50 -10.450 32.663 12.807 1.00 36.21 C ATOM 185 OH TYR E 50 -11.638 33.344 12.855 1.00 38.66 O ATOM 186 N TYR E 51 -3.748 31.300 14.107 1.00 7.79 N ATOM 187 CA TYR E 51 -2.477 30.837 14.640 1.00 7.27 C ATOM 188 C TYR E 51 -2.657 30.678 16.187 1.00 6.68 C ATOM 189 O TYR E 51 -3.699 31.125 16.689 1.00 8.35 O ATOM 190 CB TYR E 51 -1.431 31.916 14.521 1.00 10.91 C ATOM 191 CG TYR E 51 -0.954 32.478 13.214 1.00 10.27 C ATOM 192 CD1 TYR E 51 -1.616 33.541 12.588 1.00 17.03 C ATOM 193 CD2 TYR E 51 0.180 31.943 12.620 1.00 14.28 C ATOM 194 CE1 TYR E 51 -1.148 34.059 11.377 1.00 17.05 C ATOM 195 CE2 TYR E 51 0.685 32.456 11.409 1.00 12.79 C ATOM 196 CZ TYR E 51 0.021 33.513 10.835 1.00 17.04 C ATOM 197 OH TYR E 51 0.570 34.020 9.683 1.00 19.86 O ATOM 198 N PHE E 52 -1.635 30.073 16.729 1.00 8.85 N ATOM 199 CA PHE E 52 -1.615 30.079 18.243 1.00 8.35 C ATOM 200 C PHE E 52 -0.217 30.498 18.613 1.00 6.81 C ATOM 201 O PHE E 52 0.763 30.150 17.964 1.00 8.04 O ATOM 202 CB PHE E 52 -1.966 28.830 19.000 1.00 5.75 C ATOM 203 CG PHE E 52 -1.161 27.587 18.769 1.00 5.05 C ATOM 204 CD1 PHE E 52 -0.024 27.282 19.494 1.00 7.23 C ATOM 205 CD2 PHE E 52 -1.696 26.628 17.852 1.00 12.43 C ATOM 206 CE1 PHE E 52 0.688 26.121 19.291 1.00 12.14 C ATOM 207 CE2 PHE E 52 -0.995 25.412 17.677 1.00 8.94 C ATOM 208 CZ PHE E 52 0.169 25.188 18.402 1.00 11.19 C ATOM 209 N LEU E 53 -0.164 31.180 19.785 1.00 6.95 N ATOM 210 CA LEU E 53 1.120 31.518 20.375 1.00 5.15 C ATOM 211 C LEU E 53 1.442 30.406 21.439 1.00 6.79 C ATOM 212 O LEU E 53 0.548 29.839 22.080 1.00 8.13 O ATOM 213 CB LEU E 53 1.046 32.876 21.044 1.00 7.23 C ATOM 214 CG LEU E 53 0.742 34.097 20.168 1.00 9.26 C ATOM 215 CD1 LEU E 53 0.568 35.313 21.104 1.00 8.71 C ATOM 216 CD2 LEU E 53 1.946 34.304 19.247 1.00 11.63 C ATOM 217 N THR E 54 2.738 30.253 21.586 1.00 7.08 N ATOM 218 CA THR E 54 3.325 29.386 22.614 1.00 3.03 C ATOM 219 C THR E 54 4.684 29.899 22.941 1.00 2.02 C ATOM 220 O THR E 54 5.235 30.956 22.467 1.00 4.94 O ATOM 221 CB THR E 54 3.255 27.843 22.196 1.00 5.78 C ATOM 222 OG1 THR E 54 3.630 27.091 23.423 1.00 7.00 O ATOM 223 CG2 THR E 54 4.243 27.500 21.068 1.00 6.18 C ATOM 224 N ALA E 55 5.438 29.174 23.774 1.00 3.19 N ATOM 225 CA ALA E 55 6.825 29.572 24.101 1.00 3.07 C ATOM 226 C ALA E 55 7.756 29.310 22.913 1.00 7.07 C ATOM 227 O ALA E 55 7.649 28.274 22.212 1.00 4.75 O ATOM 228 CB ALA E 55 7.240 28.645 25.248 1.00 8.74 C ATOM 229 N GLY E 56 8.702 30.150 22.754 1.00 3.13 N ATOM 230 CA GLY E 56 9.842 30.139 21.809 1.00 4.12 C ATOM 231 C GLY E 56 10.663 28.874 22.005 1.00 7.17 C ATOM 232 O GLY E 56 11.206 28.280 21.024 1.00 8.84 O ATOM 233 N HIS E 57 10.945 28.536 23.276 1.00 6.86 N ATOM 234 CA HIS E 57 11.767 27.347 23.527 1.00 4.20 C ATOM 235 C HIS E 57 11.001 26.071 23.128 1.00 8.22 C ATOM 236 O HIS E 57 11.687 25.052 22.857 1.00 9.42 O ATOM 237 CB HIS E 57 12.350 27.135 24.973 1.00 4.26 C ATOM 238 CG HIS E 57 11.270 27.036 25.997 1.00 4.21 C ATOM 239 ND1 HIS E 57 10.738 28.045 26.763 1.00 9.04 N ATOM 240 CD2 HIS E 57 10.669 25.870 26.464 1.00 5.85 C ATOM 241 CE1 HIS E 57 9.807 27.538 27.544 1.00 8.51 C ATOM 242 NE2 HIS E 57 9.715 26.240 27.392 1.00 6.45 N ATOM 243 N CYS E 58 9.740 26.055 22.933 1.00 4.78 N ATOM 244 CA CYS E 58 8.917 24.910 22.475 1.00 5.61 C ATOM 245 C CYS E 58 8.988 24.894 20.945 1.00 8.82 C ATOM 246 O CYS E 58 9.004 23.803 20.339 1.00 9.29 O ATOM 247 CB CYS E 58 7.424 25.025 22.857 1.00 5.53 C ATOM 248 SG CYS E 58 7.339 24.747 24.738 1.00 7.92 S ATOM 249 N THR E 59 8.882 26.099 20.363 1.00 5.27 N ATOM 250 CA THR E 59 8.883 26.137 18.853 1.00 7.15 C ATOM 251 C THR E 59 10.278 26.033 18.239 1.00 12.59 C ATOM 252 O THR E 59 10.397 25.690 17.051 1.00 12.03 O ATOM 253 CB THR E 59 8.104 27.424 18.338 1.00 8.11 C ATOM 254 OG1 THR E 59 8.669 28.568 18.992 1.00 7.75 O ATOM 255 CG2 THR E 59 6.581 27.413 18.410 1.00 8.91 C ATOM 256 N ASP E 60 11.319 26.246 18.980 1.00 11.18 N ATOM 257 CA ASP E 60 12.718 26.153 18.474 1.00 17.46 C ATOM 258 C ASP E 60 12.925 24.681 18.087 1.00 19.71 C ATOM 259 O ASP E 60 12.647 23.798 18.916 1.00 23.64 O ATOM 260 CB ASP E 60 13.606 26.644 19.570 1.00 17.76 C ATOM 261 CG ASP E 60 15.082 26.709 19.267 1.00 26.72 C ATOM 262 OD1 ASP E 60 15.510 27.642 18.582 1.00 31.97 O ATOM 263 OD2 ASP E 60 15.733 25.783 19.749 1.00 29.00 O ATOM 264 N GLY E 62 13.309 24.447 16.864 1.00 24.78 N ATOM 265 CA GLY E 62 13.542 23.051 16.414 1.00 25.99 C ATOM 266 C GLY E 62 12.296 22.261 16.079 1.00 27.54 C ATOM 267 O GLY E 62 12.446 21.192 15.422 1.00 30.88 O ATOM 268 N ALA E 63 11.119 22.697 16.450 1.00 22.49 N ATOM 269 CA ALA E 63 9.846 22.053 16.139 1.00 20.83 C ATOM 270 C ALA E 63 9.281 22.522 14.796 1.00 19.21 C ATOM 271 O ALA E 63 9.359 23.694 14.405 1.00 23.25 O ATOM 272 CB ALA E 63 8.805 22.353 17.207 1.00 20.83 C ATOM 273 N THR E 64 8.689 21.595 14.039 1.00 15.92 N ATOM 274 CA THR E 64 8.073 21.906 12.772 1.00 13.99 C ATOM 275 C THR E 64 6.577 21.666 12.899 1.00 16.03 C ATOM 276 O THR E 64 5.828 22.631 12.795 1.00 17.39 O ATOM 277 CB THR E 64 8.645 21.137 11.512 1.00 21.41 C ATOM 278 OG1 THR E 64 8.267 19.753 11.775 1.00 23.08 O ATOM 279 CG2 THR E 64 10.155 21.317 11.317 1.00 20.32 C ATOM 280 N THR E 65 6.121 20.450 13.098 1.00 12.28 N ATOM 281 CA THR E 65 4.705 20.118 13.198 1.00 11.60 C ATOM 282 C THR E 65 4.221 19.998 14.648 1.00 7.88 C ATOM 283 O THR E 65 5.063 19.562 15.437 1.00 13.25 O ATOM 284 CB THR E 65 4.414 18.706 12.477 1.00 11.50 C ATOM 285 OG1 THR E 65 4.834 18.978 11.102 1.00 26.00 O ATOM 286 CG2 THR E 65 2.947 18.302 12.481 1.00 12.34 C ATOM 287 N TRP E 66 2.978 20.390 14.852 1.00 9.83 N ATOM 288 CA TRP E 66 2.330 20.249 16.175 1.00 9.41 C ATOM 289 C TRP E 66 1.083 19.447 16.027 1.00 10.15 C ATOM 290 O TRP E 66 0.352 19.627 15.031 1.00 11.87 O ATOM 291 CB TRP E 66 1.945 21.666 16.725 1.00 11.92 C ATOM 292 CG TRP E 66 3.205 22.391 17.059 1.00 7.22 C ATOM 293 CD1 TRP E 66 3.981 23.160 16.246 1.00 8.32 C ATOM 294 CD2 TRP E 66 3.896 22.288 18.330 1.00 13.92 C ATOM 295 NE1 TRP E 66 5.097 23.602 16.952 1.00 8.88 N ATOM 296 CE2 TRP E 66 5.049 23.078 18.215 1.00 11.32 C ATOM 297 CE3 TRP E 66 3.579 21.666 19.530 1.00 11.11 C ATOM 298 CZ2 TRP E 66 5.957 23.231 19.275 1.00 13.14 C ATOM 299 CZ3 TRP E 66 4.487 21.764 20.574 1.00 9.31 C ATOM 300 CH2 TRP E 66 5.638 22.555 20.446 1.00 13.01 C ATOM 301 N TRP E 67 0.728 18.629 17.027 1.00 9.24 N ATOM 302 CA TRP E 67 -0.459 17.833 17.091 1.00 8.46 C ATOM 303 C TRP E 67 -1.217 18.084 18.430 1.00 11.59 C ATOM 304 O TRP E 67 -0.522 18.542 19.363 1.00 6.69 O ATOM 305 CB TRP E 67 -0.001 16.334 17.099 1.00 6.84 C ATOM 306 CG TRP E 67 0.609 15.854 15.796 1.00 9.14 C ATOM 307 CD1 TRP E 67 -0.039 15.227 14.756 1.00 14.28 C ATOM 308 CD2 TRP E 67 1.980 15.898 15.445 1.00 8.70 C ATOM 309 NE1 TRP E 67 0.863 14.933 13.752 1.00 12.18 N ATOM 310 CE2 TRP E 67 2.126 15.260 14.170 1.00 8.67 C ATOM 311 CE3 TRP E 67 3.143 16.280 16.115 1.00 10.75 C ATOM 312 CZ2 TRP E 67 3.337 15.162 13.545 1.00 12.88 C ATOM 313 CZ3 TRP E 67 4.363 16.165 15.473 1.00 12.18 C ATOM 314 CH2 TRP E 67 4.468 15.625 14.198 1.00 18.82 C ATOM 315 N ALA E 68 -2.468 17.752 18.430 1.00 10.67 N ATOM 316 CA ALA E 68 -3.336 17.915 19.618 1.00 10.25 C ATOM 317 C ALA E 68 -3.340 16.754 20.574 1.00 12.99 C ATOM 318 O ALA E 68 -3.880 16.934 21.686 1.00 14.88 O ATOM 319 CB ALA E 68 -4.772 18.188 19.096 1.00 11.33 C ATOM 320 N ASN E 78 -2.793 15.604 20.195 1.00 14.01 N ATOM 321 CA ASN E 78 -2.755 14.393 21.052 1.00 14.60 C ATOM 322 C ASN E 78 -1.419 13.695 21.064 1.00 13.33 C ATOM 323 O ASN E 78 -0.551 13.848 20.168 1.00 16.40 O ATOM 324 CB ASN E 78 -3.927 13.483 20.634 1.00 21.51 C ATOM 325 CG ASN E 78 -3.853 13.003 19.195 1.00 18.59 C ATOM 326 OD1 ASN E 78 -3.216 13.592 18.307 1.00 15.35 O ATOM 327 ND2 ASN E 78 -4.578 11.913 18.960 1.00 21.52 N ATOM 328 N SER E 79 -1.193 12.894 22.112 1.00 17.83 N ATOM 329 CA SER E 79 0.054 12.142 22.331 1.00 21.75 C ATOM 330 C SER E 79 0.367 11.111 21.243 1.00 22.41 C ATOM 331 O SER E 79 1.551 10.817 21.000 1.00 21.59 O ATOM 332 CB SER E 79 0.093 11.378 23.650 1.00 25.98 C ATOM 333 OG SER E 79 -1.163 10.784 23.917 1.00 34.32 O ATOM 334 N ALA E 80 -0.675 10.604 20.642 1.00 22.50 N ATOM 335 CA ALA E 80 -0.620 9.645 19.530 1.00 21.09 C ATOM 336 C ALA E 80 -0.160 10.321 18.235 1.00 23.59 C ATOM 337 O ALA E 80 0.168 9.666 17.227 1.00 18.43 O ATOM 338 CB ALA E 80 -2.053 9.138 19.311 1.00 16.70 C ATOM 339 N ARG E 81 -0.175 11.662 18.263 1.00 21.64 N ATOM 340 CA ARG E 81 0.208 12.474 17.107 1.00 17.25 C ATOM 341 C ARG E 81 -0.707 12.103 15.936 1.00 20.04 C ATOM 342 O ARG E 81 -0.158 11.945 14.832 1.00 25.27 O ATOM 343 CB ARG E 81 1.624 12.343 16.593 1.00 24.66 C ATOM 344 CG ARG E 81 2.772 13.025 17.298 1.00 27.47 C ATOM 345 CD ARG E 81 2.712 13.008 18.777 1.00 28.09 C ATOM 346 NE ARG E 81 4.006 13.428 19.375 1.00 25.60 N ATOM 347 CZ ARG E 81 4.244 13.254 20.678 1.00 32.32 C ATOM 348 NH1 ARG E 81 3.483 12.480 21.463 1.00 28.59 N ATOM 349 NH2 ARG E 81 5.219 13.914 21.335 1.00 30.58 N ATOM 350 N THR E 82 -1.995 12.043 16.179 1.00 17.58 N ATOM 351 CA THR E 82 -2.888 11.705 15.067 1.00 20.55 C ATOM 352 C THR E 82 -3.727 12.856 14.589 1.00 21.16 C ATOM 353 O THR E 82 -4.321 12.779 13.485 1.00 24.13 O ATOM 354 CB THR E 82 -3.710 10.381 15.362 1.00 22.98 C ATOM 355 OG1 THR E 82 -4.812 10.751 16.270 1.00 23.94 O ATOM 356 CG2 THR E 82 -2.812 9.236 15.800 1.00 26.14 C ATOM 357 N THR E 83 -3.889 13.897 15.390 1.00 18.86 N ATOM 358 CA THR E 83 -4.684 15.069 15.027 1.00 15.43 C ATOM 359 C THR E 83 -3.706 16.247 14.852 1.00 15.19 C ATOM 360 O THR E 83 -3.184 16.699 15.872 1.00 10.04 O ATOM 361 CB THR E 83 -5.759 15.424 16.131 1.00 19.87 C ATOM 362 OG1 THR E 83 -6.508 14.186 16.302 1.00 24.11 O ATOM 363 CG2 THR E 83 -6.474 16.732 15.868 1.00 22.86 C ATOM 364 N VAL E 84 -3.539 16.710 13.644 1.00 13.17 N ATOM 365 CA VAL E 84 -2.611 17.779 13.345 1.00 15.68 C ATOM 366 C VAL E 84 -3.211 19.104 13.804 1.00 12.88 C ATOM 367 O VAL E 84 -4.456 19.235 13.824 1.00 20.81 O ATOM 368 CB VAL E 84 -2.188 17.757 11.859 1.00 19.42 C ATOM 369 CG1 VAL E 84 -1.066 18.766 11.596 1.00 24.00 C ATOM 370 CG2 VAL E 84 -1.561 16.400 11.508 1.00 20.37 C ATOM 371 N LEU E 85 -2.332 19.998 14.226 1.00 11.43 N ATOM 372 CA LEU E 85 -2.743 21.355 14.573 1.00 11.92 C ATOM 373 C LEU E 85 -2.219 22.271 13.481 1.00 9.27 C ATOM 374 O LEU E 85 -3.058 23.002 12.871 1.00 13.38 O ATOM 375 CB LEU E 85 -2.305 21.813 15.987 1.00 11.39 C ATOM 376 CG LEU E 85 -3.078 21.137 17.135 1.00 11.32 C ATOM 377 CD1 LEU E 85 -2.312 21.557 18.402 1.00 9.67 C ATOM 378 CD2 LEU E 85 -4.520 21.606 17.103 1.00 8.25 C ATOM 379 N GLY E 86 -0.908 22.271 13.302 1.00 13.77 N ATOM 380 CA GLY E 86 -0.318 23.122 12.269 1.00 11.52 C ATOM 381 C GLY E 86 1.204 23.089 12.281 1.00 11.65 C ATOM 382 O GLY E 86 1.749 22.135 12.839 1.00 13.31 O ATOM 383 N THR E 87 1.842 24.060 11.676 1.00 11.29 N ATOM 384 CA THR E 87 3.278 24.141 11.588 1.00 10.19 C ATOM 385 C THR E 87 3.843 25.488 12.054 1.00 9.83 C ATOM 386 O THR E 87 3.177 26.508 11.851 1.00 10.12 O ATOM 387 CB THR E 87 3.716 23.874 10.066 1.00 16.31 C ATOM 388 OG1 THR E 87 2.909 24.867 9.361 1.00 26.15 O ATOM 389 CG2 THR E 87 3.270 22.468 9.624 1.00 22.57 C ATOM 390 N THR E 88 4.988 25.363 12.700 1.00 10.04 N ATOM 391 CA THR E 88 5.662 26.557 13.230 1.00 9.75 C ATOM 392 C THR E 88 5.948 27.598 12.134 1.00 14.75 C ATOM 393 O THR E 88 6.543 27.211 11.118 1.00 8.64 O ATOM 394 CB THR E 88 7.021 26.186 13.923 1.00 16.11 C ATOM 395 OG1 THR E 88 6.633 25.096 14.836 1.00 12.93 O ATOM 396 CG2 THR E 88 7.649 27.385 14.593 1.00 11.97 C ATOM 397 N SER E 89 5.525 28.787 12.413 1.00 10.03 N ATOM 398 CA SER E 89 5.699 29.942 11.516 1.00 9.11 C ATOM 399 C SER E 89 6.745 30.907 12.030 1.00 10.17 C ATOM 400 O SER E 89 7.270 31.731 11.229 1.00 9.91 O ATOM 401 CB SER E 89 4.372 30.646 11.229 1.00 12.82 C ATOM 402 OG SER E 89 3.495 29.784 10.544 1.00 22.28 O ATOM 403 N GLY E 90 7.069 30.864 13.349 1.00 5.57 N ATOM 404 CA GLY E 90 8.079 31.796 13.808 1.00 8.82 C ATOM 405 C GLY E 90 8.510 31.387 15.226 1.00 7.71 C ATOM 406 O GLY E 90 7.691 30.695 15.856 1.00 11.44 O ATOM 407 N SER E 91 9.735 31.752 15.493 1.00 9.12 N ATOM 408 CA SER E 91 10.264 31.409 16.860 1.00 9.49 C ATOM 409 C SER E 91 11.315 32.385 17.267 1.00 13.87 C ATOM 410 O SER E 91 12.290 32.750 16.537 1.00 9.99 O ATOM 411 CB SER E 91 10.692 29.964 16.808 1.00 10.40 C ATOM 412 OG SER E 91 11.329 29.517 17.972 1.00 18.23 O ATOM 413 N SER E 93 11.165 32.843 18.518 1.00 10.46 N ATOM 414 CA SER E 93 12.132 33.791 19.108 1.00 10.17 C ATOM 415 C SER E 93 12.568 33.295 20.494 1.00 12.08 C ATOM 416 O SER E 93 11.779 33.470 21.435 1.00 12.26 O ATOM 417 CB SER E 93 11.534 35.193 19.163 1.00 10.42 C ATOM 418 OG SER E 93 12.625 36.065 19.450 1.00 15.58 O ATOM 419 N PHE E 94 13.709 32.636 20.522 1.00 8.55 N ATOM 420 CA PHE E 94 14.284 32.140 21.797 1.00 9.91 C ATOM 421 C PHE E 94 15.764 31.851 21.534 1.00 12.44 C ATOM 422 O PHE E 94 16.053 31.207 20.506 1.00 12.59 O ATOM 423 CB PHE E 94 13.575 30.853 22.272 1.00 8.94 C ATOM 424 CG PHE E 94 14.186 30.259 23.515 1.00 10.44 C ATOM 425 CD1 PHE E 94 13.831 30.760 24.766 1.00 8.53 C ATOM 426 CD2 PHE E 94 15.124 29.245 23.419 1.00 8.70 C ATOM 427 CE1 PHE E 94 14.419 30.253 25.954 1.00 9.81 C ATOM 428 CE2 PHE E 94 15.777 28.743 24.563 1.00 11.57 C ATOM 429 CZ PHE E 94 15.343 29.223 25.818 1.00 5.10 C ATOM 430 N PRO E 99A 16.692 32.167 22.399 1.00 13.89 N ATOM 431 CA PRO E 99A 16.505 32.876 23.674 1.00 10.14 C ATOM 432 C PRO E 99A 16.355 34.369 23.431 1.00 8.67 C ATOM 433 O PRO E 99A 15.954 34.795 22.323 1.00 9.56 O ATOM 434 CB PRO E 99A 17.793 32.445 24.388 1.00 11.23 C ATOM 435 CG PRO E 99A 18.875 32.467 23.328 1.00 10.72 C ATOM 436 CD PRO E 99A 18.113 31.818 22.160 1.00 12.40 C ATOM 437 N ASN E 100 16.698 35.182 24.423 1.00 10.55 N ATOM 438 CA ASN E 100 16.566 36.659 24.336 1.00 10.80 C ATOM 439 C ASN E 100 15.099 36.926 24.607 1.00 9.27 C ATOM 440 O ASN E 100 14.829 37.608 25.619 1.00 13.19 O ATOM 441 CB ASN E 100 17.127 37.379 23.128 1.00 13.68 C ATOM 442 CG ASN E 100 18.529 36.959 22.706 1.00 31.46 C ATOM 443 OD1 ASN E 100 19.445 36.888 23.543 1.00 37.07 O ATOM 444 ND2 ASN E 100 18.718 36.676 21.411 1.00 34.36 N ATOM 445 N ASN E 101 14.197 36.501 23.714 1.00 8.99 N ATOM 446 CA ASN E 101 12.758 36.539 23.985 1.00 8.23 C ATOM 447 C ASN E 101 12.357 35.056 24.296 1.00 6.61 C ATOM 448 O ASN E 101 13.257 34.206 24.220 1.00 8.61 O ATOM 449 CB ASN E 101 11.900 37.068 22.825 1.00 9.17 C ATOM 450 CG ASN E 101 12.347 38.458 22.415 1.00 14.99 C ATOM 451 OD1 ASN E 101 12.331 39.374 23.248 1.00 14.79 O ATOM 452 ND2 ASN E 101 12.695 38.649 21.144 1.00 15.65 N ATOM 453 N ASP E 102 11.044 34.849 24.463 1.00 5.85 N ATOM 454 CA ASP E 102 10.571 33.448 24.547 1.00 7.78 C ATOM 455 C ASP E 102 9.177 33.404 24.005 1.00 6.13 C ATOM 456 O ASP E 102 8.197 33.263 24.778 1.00 6.03 O ATOM 457 CB ASP E 102 10.715 32.936 26.009 1.00 4.50 C ATOM 458 CG ASP E 102 10.675 31.420 26.073 1.00 11.75 C ATOM 459 OD1 ASP E 102 10.903 30.793 27.117 1.00 9.40 O ATOM 460 OD2 ASP E 102 10.414 30.782 25.021 1.00 6.82 O ATOM 461 N TYR E 103 8.935 33.497 22.686 1.00 5.04 N ATOM 462 CA TYR E 103 7.652 33.372 22.060 1.00 5.76 C ATOM 463 C TYR E 103 7.851 32.712 20.658 1.00 2.72 C ATOM 464 O TYR E 103 8.977 32.821 20.160 1.00 4.85 O ATOM 465 CB TYR E 103 6.840 34.658 22.036 1.00 7.10 C ATOM 466 CG TYR E 103 7.558 35.771 21.287 1.00 7.90 C ATOM 467 CD1 TYR E 103 8.028 36.899 21.989 1.00 10.39 C ATOM 468 CD2 TYR E 103 7.716 35.722 19.901 1.00 8.31 C ATOM 469 CE1 TYR E 103 8.706 37.913 21.319 1.00 13.97 C ATOM 470 CE2 TYR E 103 8.392 36.746 19.227 1.00 11.25 C ATOM 471 CZ TYR E 103 8.821 37.853 19.920 1.00 15.37 C ATOM 472 OH TYR E 103 9.447 38.889 19.271 1.00 14.25 O ATOM 473 N GLY E 104 6.832 31.998 20.299 1.00 5.52 N ATOM 474 CA GLY E 104 6.772 31.311 18.944 1.00 7.20 C ATOM 475 C GLY E 104 5.310 31.382 18.534 1.00 8.99 C ATOM 476 O GLY E 104 4.330 31.551 19.323 1.00 5.53 O ATOM 477 N ILE E 105 5.055 31.044 17.255 1.00 5.46 N ATOM 478 CA ILE E 105 3.722 31.120 16.693 1.00 5.29 C ATOM 479 C ILE E 105 3.619 29.942 15.645 1.00 4.62 C ATOM 480 O ILE E 105 4.614 29.664 14.983 1.00 5.66 O ATOM 481 CB ILE E 105 3.466 32.516 16.023 1.00 8.00 C ATOM 482 CG1 ILE E 105 1.997 32.587 15.601 1.00 6.98 C ATOM 483 CG2 ILE E 105 4.506 32.696 14.804 1.00 7.50 C ATOM 484 CD1 ILE E 105 1.523 34.010 15.151 1.00 12.10 C ATOM 485 N VAL E 106 2.464 29.359 15.748 1.00 7.69 N ATOM 486 CA VAL E 106 2.129 28.181 14.919 1.00 6.32 C ATOM 487 C VAL E 106 0.902 28.498 14.087 1.00 8.72 C ATOM 488 O VAL E 106 -0.178 28.847 14.609 1.00 9.78 O ATOM 489 CB VAL E 106 1.829 26.966 15.804 1.00 6.84 C ATOM 490 CG1 VAL E 106 1.499 25.706 14.999 1.00 9.26 C ATOM 491 CG2 VAL E 106 3.006 26.579 16.709 1.00 6.95 C ATOM 492 N ARG E 107 1.055 28.203 12.791 1.00 12.25 N ATOM 493 CA ARG E 107 -0.079 28.438 11.867 1.00 12.97 C ATOM 494 C ARG E 107 -0.985 27.227 11.783 1.00 12.48 C ATOM 495 O ARG E 107 -0.495 26.088 11.516 1.00 14.89 O ATOM 496 CB ARG E 107 0.489 28.814 10.476 1.00 17.05 C ATOM 497 CG ARG E 107 -0.658 29.201 9.552 1.00 21.11 C ATOM 498 CD ARG E 107 -0.184 29.664 8.201 1.00 31.53 C ATOM 499 NE ARG E 107 0.742 28.688 7.631 1.00 36.68 N ATOM 500 CZ ARG E 107 0.327 27.565 7.017 1.00 42.08 C ATOM 501 NH1 ARG E 107 -0.968 27.391 6.754 1.00 36.18 N ATOM 502 NH2 ARG E 107 1.254 26.638 6.746 1.00 37.06 N ATOM 503 N TYR E 108 -2.274 27.396 12.062 1.00 12.66 N ATOM 504 CA TYR E 108 -3.220 26.273 12.034 1.00 13.18 C ATOM 505 C TYR E 108 -3.312 25.744 10.568 1.00 13.86 C ATOM 506 O TYR E 108 -3.262 26.595 9.667 1.00 13.97 O ATOM 507 CB TYR E 108 -4.624 26.731 12.461 1.00 12.64 C ATOM 508 CG TYR E 108 -4.795 26.682 13.967 1.00 15.06 C ATOM 509 CD1 TYR E 108 -4.712 27.854 14.720 1.00 15.32 C ATOM 510 CD2 TYR E 108 -5.101 25.472 14.573 1.00 17.88 C ATOM 511 CE1 TYR E 108 -4.925 27.794 16.115 1.00 12.80 C ATOM 512 CE2 TYR E 108 -5.341 25.385 15.959 1.00 18.41 C ATOM 513 CZ TYR E 108 -5.198 26.551 16.701 1.00 19.28 C ATOM 514 OH TYR E 108 -5.383 26.464 18.064 1.00 12.95 O ATOM 515 N THR E 109 -3.261 24.430 10.476 1.00 17.56 N ATOM 516 CA THR E 109 -3.412 23.760 9.181 1.00 20.13 C ATOM 517 C THR E 109 -4.647 22.871 9.305 1.00 21.11 C ATOM 518 O THR E 109 -5.104 22.342 8.289 1.00 23.45 O ATOM 519 CB THR E 109 -2.196 22.937 8.627 1.00 20.95 C ATOM 520 OG1 THR E 109 -1.877 21.939 9.639 1.00 21.62 O ATOM 521 CG2 THR E 109 -0.939 23.754 8.285 1.00 21.24 C ATOM 522 N ASN E 110 -5.170 22.669 10.500 1.00 19.13 N ATOM 523 CA ASN E 110 -6.355 21.846 10.771 1.00 18.49 C ATOM 524 C ASN E 110 -7.624 22.691 10.624 1.00 24.51 C ATOM 525 O ASN E 110 -7.821 23.683 11.341 1.00 22.92 O ATOM 526 CB ASN E 110 -6.196 21.208 12.142 1.00 22.26 C ATOM 527 CG ASN E 110 -7.346 20.341 12.560 1.00 19.84 C ATOM 528 OD1 ASN E 110 -7.222 19.306 13.222 1.00 29.21 O ATOM 529 ND2 ASN E 110 -8.525 20.767 12.106 1.00 21.03 N ATOM 530 N THR E 111 -8.504 22.282 9.715 1.00 27.61 N ATOM 531 CA THR E 111 -9.737 22.953 9.357 1.00 28.90 C ATOM 532 C THR E 111 -10.959 22.642 10.221 1.00 29.56 C ATOM 533 O THR E 111 -11.852 23.509 10.269 1.00 33.89 O ATOM 534 CB THR E 111 -10.129 22.746 7.818 1.00 28.35 C ATOM 535 OG1 THR E 111 -10.271 21.296 7.651 1.00 33.84 O ATOM 536 CG2 THR E 111 -9.100 23.302 6.830 1.00 25.58 C ATOM 537 N THR E 112 -11.033 21.492 10.839 1.00 30.50 N ATOM 538 CA THR E 112 -12.149 21.083 11.668 1.00 31.89 C ATOM 539 C THR E 112 -12.050 21.497 13.138 1.00 31.37 C ATOM 540 O THR E 112 -13.083 21.890 13.704 1.00 32.54 O ATOM 541 CB THR E 112 -12.370 19.518 11.544 1.00 35.71 C ATOM 542 OG1 THR E 112 -11.047 18.902 11.628 1.00 36.53 O ATOM 543 CG2 THR E 112 -13.097 19.137 10.249 1.00 38.39 C ATOM 544 N ILE E 113 -10.870 21.410 13.720 1.00 28.94 N ATOM 545 CA ILE E 113 -10.710 21.715 15.170 1.00 24.37 C ATOM 546 C ILE E 113 -11.189 23.122 15.509 1.00 21.60 C ATOM 547 O ILE E 113 -10.826 24.087 14.836 1.00 22.11 O ATOM 548 CB ILE E 113 -9.209 21.421 15.545 1.00 23.11 C ATOM 549 CG1 ILE E 113 -9.092 20.952 17.015 1.00 26.07 C ATOM 550 CG2 ILE E 113 -8.248 22.599 15.270 1.00 24.79 C ATOM 551 CD1 ILE E 113 -7.675 20.521 17.474 1.00 26.05 C ATOM 552 N PRO E 114 -12.006 23.220 16.549 1.00 23.16 N ATOM 553 CA PRO E 114 -12.507 24.523 17.039 1.00 23.03 C ATOM 554 C PRO E 114 -11.304 25.286 17.621 1.00 20.76 C ATOM 555 O PRO E 114 -10.409 24.648 18.187 1.00 17.58 O ATOM 556 CB PRO E 114 -13.548 24.169 18.099 1.00 25.33 C ATOM 557 CG PRO E 114 -13.579 22.680 18.243 1.00 22.92 C ATOM 558 CD PRO E 114 -12.442 22.102 17.410 1.00 22.99 C ATOM 559 N LYS E 115 -11.207 26.562 17.310 1.00 21.89 N ATOM 560 CA LYS E 115 -10.121 27.445 17.737 1.00 18.99 C ATOM 561 C LYS E 115 -10.670 28.568 18.613 1.00 17.89 C ATOM 562 O LYS E 115 -10.808 29.741 18.211 1.00 18.18 O ATOM 563 CB LYS E 115 -9.399 28.034 16.509 1.00 19.43 C ATOM 564 CG LYS E 115 -8.705 26.949 15.657 1.00 23.10 C ATOM 565 CD LYS E 115 -8.558 27.429 14.226 1.00 26.90 C ATOM 566 CE LYS E 115 -8.135 26.371 13.226 1.00 29.23 C ATOM 567 NZ LYS E 115 -9.226 25.385 12.987 1.00 30.12 N ATOM 568 N ASP E 116 -11.034 28.170 19.817 1.00 17.57 N ATOM 569 CA ASP E 116 -11.643 29.070 20.825 1.00 16.10 C ATOM 570 C ASP E 116 -10.729 30.210 21.275 1.00 14.71 C ATOM 571 O ASP E 116 -9.563 29.981 21.566 1.00 12.31 O ATOM 572 CB ASP E 116 -12.137 28.247 21.969 1.00 20.85 C ATOM 573 CG ASP E 116 -13.252 27.276 21.626 1.00 32.16 C ATOM 574 OD1 ASP E 116 -13.918 27.385 20.586 1.00 33.02 O ATOM 575 OD2 ASP E 116 -13.390 26.382 22.491 1.00 32.74 O ATOM 576 N GLY E 117 -11.347 31.376 21.399 1.00 15.16 N ATOM 577 CA GLY E 117 -10.656 32.608 21.817 1.00 12.28 C ATOM 578 C GLY E 117 -10.774 32.712 23.351 1.00 15.47 C ATOM 579 O GLY E 117 -11.195 33.770 23.854 1.00 16.03 O ATOM 580 N THR E 118 -10.457 31.605 23.977 1.00 14.10 N ATOM 581 CA THR E 118 -10.558 31.507 25.440 1.00 14.03 C ATOM 582 C THR E 118 -9.362 30.787 26.009 1.00 13.07 C ATOM 583 O THR E 118 -8.480 30.302 25.284 1.00 15.30 O ATOM 584 CB THR E 118 -11.866 30.684 25.866 1.00 15.93 C ATOM 585 OG1 THR E 118 -11.588 29.261 25.571 1.00 19.03 O ATOM 586 CG2 THR E 118 -13.164 31.109 25.185 1.00 13.38 C ATOM 587 N VAL E 119 -9.348 30.782 27.340 1.00 11.91 N ATOM 588 CA VAL E 119 -8.372 30.057 28.149 1.00 10.44 C ATOM 589 C VAL E 119 -9.271 29.086 28.946 1.00 12.13 C ATOM 590 O VAL E 119 -9.914 29.523 29.927 1.00 11.02 O ATOM 591 CB VAL E 119 -7.521 30.956 29.054 1.00 7.58 C ATOM 592 CG1 VAL E 119 -6.610 30.057 29.923 1.00 8.81 C ATOM 593 CG2 VAL E 119 -6.686 31.949 28.273 1.00 11.35 C ATOM 594 N GLY E 120 -9.305 27.827 28.480 1.00 12.67 N ATOM 595 CA GLY E 120 -10.218 26.878 29.213 1.00 14.16 C ATOM 596 C GLY E 120 -11.572 27.571 28.966 1.00 20.13 C ATOM 597 O GLY E 120 -11.806 28.040 27.819 1.00 21.82 O ATOM 598 N GLY E 121 -12.469 27.582 29.915 1.00 19.82 N ATOM 599 CA GLY E 121 -13.743 28.301 29.508 1.00 24.79 C ATOM 600 C GLY E 121 -13.687 29.822 29.464 1.00 23.61 C ATOM 601 O GLY E 121 -14.703 30.466 29.050 1.00 26.17 O ATOM 602 N GLN E 122 -12.599 30.439 29.895 1.00 18.45 N ATOM 603 CA GLN E 122 -12.542 31.900 30.086 1.00 17.05 C ATOM 604 C GLN E 122 -12.332 32.788 28.898 1.00 15.32 C ATOM 605 O GLN E 122 -11.269 32.728 28.261 1.00 13.28 O ATOM 606 CB GLN E 122 -11.558 32.150 31.261 1.00 14.59 C ATOM 607 CG GLN E 122 -11.150 33.601 31.481 1.00 21.08 C ATOM 608 CD GLN E 122 -12.237 34.484 32.046 1.00 26.47 C ATOM 609 OE1 GLN E 122 -12.946 34.075 32.959 1.00 29.67 O ATOM 610 NE2 GLN E 122 -12.422 35.672 31.477 1.00 26.76 N ATOM 611 N ASP E 123 -13.257 33.742 28.719 1.00 13.53 N ATOM 612 CA ASP E 123 -13.146 34.680 27.579 1.00 15.41 C ATOM 613 C ASP E 123 -11.955 35.607 27.655 1.00 14.33 C ATOM 614 O ASP E 123 -11.613 36.098 28.755 1.00 13.72 O ATOM 615 CB ASP E 123 -14.491 35.438 27.528 1.00 18.76 C ATOM 616 CG ASP E 123 -14.653 36.043 26.137 1.00 33.21 C ATOM 617 OD1 ASP E 123 -15.071 37.210 26.057 1.00 40.82 O ATOM 618 OD2 ASP E 123 -14.340 35.280 25.196 1.00 33.90 O ATOM 619 N ILE E 124 -11.270 35.847 26.583 1.00 11.41 N ATOM 620 CA ILE E 124 -10.105 36.741 26.480 1.00 11.55 C ATOM 621 C ILE E 124 -10.476 37.793 25.424 1.00 12.73 C ATOM 622 O ILE E 124 -10.902 37.324 24.360 1.00 15.46 O ATOM 623 CB ILE E 124 -8.806 35.978 26.069 1.00 12.60 C ATOM 624 CG1 ILE E 124 -8.363 35.067 27.249 1.00 13.28 C ATOM 625 CG2 ILE E 124 -7.729 36.975 25.579 1.00 15.40 C ATOM 626 CD1 ILE E 124 -7.846 35.814 28.524 1.00 14.87 C ATOM 627 N THR E 125 -10.423 39.058 25.766 1.00 12.70 N ATOM 628 CA THR E 125 -10.902 40.067 24.790 1.00 16.26 C ATOM 629 C THR E 125 -9.876 41.097 24.463 1.00 17.43 C ATOM 630 O THR E 125 -10.124 41.866 23.503 1.00 19.55 O ATOM 631 CB THR E 125 -12.211 40.737 25.404 1.00 18.76 C ATOM 632 OG1 THR E 125 -11.717 41.533 26.531 1.00 21.96 O ATOM 633 CG2 THR E 125 -13.291 39.751 25.834 1.00 23.07 C ATOM 634 N SER E 126 -8.796 41.239 25.200 1.00 16.71 N ATOM 635 CA SER E 126 -7.740 42.209 24.957 1.00 14.38 C ATOM 636 C SER E 126 -6.430 41.708 25.543 1.00 12.22 C ATOM 637 O SER E 126 -6.371 40.666 26.185 1.00 14.94 O ATOM 638 CB SER E 126 -8.049 43.600 25.551 1.00 18.73 C ATOM 639 OG SER E 126 -8.123 43.403 26.974 1.00 18.33 O ATOM 640 N ALA E 127 -5.381 42.438 25.248 1.00 11.28 N ATOM 641 CA ALA E 127 -4.025 42.155 25.734 1.00 13.10 C ATOM 642 C ALA E 127 -3.655 43.371 26.591 1.00 13.02 C ATOM 643 O ALA E 127 -4.115 44.488 26.229 1.00 15.84 O ATOM 644 CB ALA E 127 -3.063 41.855 24.631 1.00 11.62 C ATOM 645 N ALA E 128 -2.899 43.196 27.639 1.00 11.75 N ATOM 646 CA ALA E 128 -2.547 44.319 28.536 1.00 11.53 C ATOM 647 C ALA E 128 -1.127 44.178 29.022 1.00 16.20 C ATOM 648 O ALA E 128 -0.623 43.027 28.898 1.00 12.15 O ATOM 649 CB ALA E 128 -3.611 44.401 29.644 1.00 9.93 C ATOM 650 N ASN E 129 -0.528 45.235 29.580 1.00 12.93 N ATOM 651 CA ASN E 129 0.852 45.044 30.090 1.00 13.41 C ATOM 652 C ASN E 129 0.742 44.663 31.584 1.00 9.53 C ATOM 653 O ASN E 129 -0.227 45.148 32.158 1.00 8.23 O ATOM 654 CB ASN E 129 1.792 46.211 29.835 1.00 23.00 C ATOM 655 CG ASN E 129 2.208 46.211 28.352 1.00 29.63 C ATOM 656 OD1 ASN E 129 2.865 45.273 27.858 1.00 32.77 O ATOM 657 ND2 ASN E 129 1.764 47.280 27.711 1.00 29.65 N ATOM 658 N ALA E 130 1.662 43.823 31.999 1.00 11.97 N ATOM 659 CA ALA E 130 1.625 43.431 33.453 1.00 12.15 C ATOM 660 C ALA E 130 2.103 44.641 34.254 1.00 10.49 C ATOM 661 O ALA E 130 2.886 45.453 33.752 1.00 9.38 O ATOM 662 CB ALA E 130 2.599 42.286 33.624 1.00 11.02 C ATOM 663 N THR E 131 1.664 44.706 35.509 1.00 6.62 N ATOM 664 CA THR E 131 2.122 45.742 36.442 1.00 6.66 C ATOM 665 C THR E 131 2.449 45.055 37.757 1.00 8.17 C ATOM 666 O THR E 131 1.826 43.998 38.052 1.00 5.23 O ATOM 667 CB THR E 131 0.972 46.838 36.561 1.00 7.35 C ATOM 668 OG1 THR E 131 -0.232 46.140 36.996 1.00 6.30 O ATOM 669 CG2 THR E 131 0.820 47.640 35.258 1.00 10.68 C ATOM 670 N VAL E 132 3.334 45.650 38.534 1.00 7.44 N ATOM 671 CA VAL E 132 3.640 45.006 39.853 1.00 9.29 C ATOM 672 C VAL E 132 2.372 45.017 40.718 1.00 8.81 C ATOM 673 O VAL E 132 1.697 46.058 40.742 1.00 9.52 O ATOM 674 CB VAL E 132 4.870 45.720 40.427 1.00 10.07 C ATOM 675 CG1 VAL E 132 5.064 45.306 41.897 1.00 14.59 C ATOM 676 CG2 VAL E 132 6.127 45.546 39.622 1.00 17.29 C ATOM 677 N GLY E 133 2.018 43.889 41.343 1.00 7.90 N ATOM 678 CA GLY E 133 0.770 43.856 42.156 1.00 6.78 C ATOM 679 C GLY E 133 -0.441 43.305 41.443 1.00 4.66 C ATOM 680 O GLY E 133 -1.483 43.011 42.049 1.00 7.36 O ATOM 681 N MET E 134 -0.389 43.114 40.116 1.00 5.04 N ATOM 682 CA MET E 134 -1.517 42.629 39.335 1.00 4.45 C ATOM 683 C MET E 134 -1.799 41.119 39.678 1.00 6.92 C ATOM 684 O MET E 134 -0.882 40.378 39.821 1.00 11.19 O ATOM 685 CB MET E 134 -1.201 42.793 37.829 1.00 7.03 C ATOM 686 CG MET E 134 -2.438 42.400 37.048 1.00 8.58 C ATOM 687 SD MET E 134 -1.951 42.308 35.234 1.00 13.14 S ATOM 688 CE MET E 134 -2.300 44.003 34.772 1.00 14.34 C ATOM 689 N ALA E 135 -3.073 40.868 39.960 1.00 5.79 N ATOM 690 CA ALA E 135 -3.526 39.483 40.219 1.00 2.98 C ATOM 691 C ALA E 135 -3.638 38.846 38.821 1.00 4.15 C ATOM 692 O ALA E 135 -4.289 39.402 37.908 1.00 8.38 O ATOM 693 CB ALA E 135 -4.909 39.582 40.893 1.00 7.74 C ATOM 694 N VAL E 136 -3.022 37.684 38.701 1.00 7.26 N ATOM 695 CA VAL E 136 -2.995 36.975 37.378 1.00 5.39 C ATOM 696 C VAL E 136 -3.266 35.487 37.653 1.00 7.20 C ATOM 697 O VAL E 136 -3.265 34.936 38.737 1.00 8.04 O ATOM 698 CB VAL E 136 -1.593 37.194 36.769 1.00 5.92 C ATOM 699 CG1 VAL E 136 -1.283 38.622 36.247 1.00 5.26 C ATOM 700 CG2 VAL E 136 -0.513 36.670 37.733 1.00 7.67 C ATOM 701 N THR E 137 -3.521 34.811 36.510 1.00 4.61 N ATOM 702 CA THR E 137 -3.845 33.383 36.522 1.00 6.69 C ATOM 703 C THR E 137 -3.094 32.712 35.406 1.00 6.76 C ATOM 704 O THR E 137 -3.066 33.355 34.350 1.00 5.05 O ATOM 705 CB THR E 137 -5.401 33.263 36.231 1.00 10.76 C ATOM 706 OG1 THR E 137 -6.130 34.102 37.203 1.00 11.63 O ATOM 707 CG2 THR E 137 -5.933 31.823 36.346 1.00 8.48 C ATOM 708 N ARG E 138 -2.672 31.502 35.649 1.00 5.86 N ATOM 709 CA ARG E 138 -1.926 30.738 34.597 1.00 5.46 C ATOM 710 C ARG E 138 -2.747 29.452 34.354 1.00 10.00 C ATOM 711 O ARG E 138 -3.315 28.847 35.282 1.00 10.88 O ATOM 712 CB ARG E 138 -0.529 30.373 35.043 1.00 7.16 C ATOM 713 CG ARG E 138 0.371 29.539 34.107 1.00 3.62 C ATOM 714 CD ARG E 138 1.618 29.032 34.788 1.00 4.76 C ATOM 715 NE ARG E 138 1.297 28.023 35.808 1.00 2.79 N ATOM 716 CZ ARG E 138 0.569 26.949 35.756 1.00 7.12 C ATOM 717 NH1 ARG E 138 0.036 26.409 34.665 1.00 7.56 N ATOM 718 NH2 ARG E 138 0.286 26.279 36.936 1.00 8.77 N ATOM 719 N ARG E 139 -2.703 28.961 33.114 1.00 5.83 N ATOM 720 CA ARG E 139 -3.329 27.620 32.839 1.00 2.88 C ATOM 721 C ARG E 139 -2.276 26.851 32.035 1.00 4.85 C ATOM 722 O ARG E 139 -1.685 27.456 31.090 1.00 4.11 O ATOM 723 CB ARG E 139 -4.665 27.723 32.130 1.00 6.51 C ATOM 724 CG ARG E 139 -5.349 26.317 31.991 1.00 5.62 C ATOM 725 CD ARG E 139 -6.689 26.551 31.289 1.00 7.94 C ATOM 726 NE ARG E 139 -7.435 25.275 31.325 1.00 11.57 N ATOM 727 CZ ARG E 139 -7.593 24.452 30.285 1.00 19.02 C ATOM 728 NH1 ARG E 139 -8.183 23.253 30.433 1.00 15.18 N ATOM 729 NH2 ARG E 139 -7.190 24.785 29.070 1.00 12.83 N ATOM 730 N GLY E 140 -2.082 25.575 32.409 1.00 5.16 N ATOM 731 CA GLY E 140 -1.046 24.796 31.676 1.00 5.97 C ATOM 732 C GLY E 140 -1.564 23.345 31.588 1.00 4.93 C ATOM 733 O GLY E 140 -2.426 22.964 32.401 1.00 4.68 O ATOM 734 N SER E 141 -0.877 22.604 30.723 1.00 4.32 N ATOM 735 CA SER E 141 -1.410 21.236 30.453 1.00 6.87 C ATOM 736 C SER E 141 -1.027 20.221 31.520 1.00 7.29 C ATOM 737 O SER E 141 -1.677 19.131 31.564 1.00 10.39 O ATOM 738 CB SER E 141 -1.016 20.827 29.010 1.00 5.89 C ATOM 739 OG SER E 141 0.335 20.532 28.970 1.00 9.01 O ATOM 740 N THR E 142 -0.084 20.614 32.397 1.00 4.14 N ATOM 741 CA THR E 142 0.267 19.660 33.497 1.00 5.92 C ATOM 742 C THR E 142 -0.548 19.992 34.752 1.00 7.89 C ATOM 743 O THR E 142 -1.131 19.109 35.382 1.00 5.96 O ATOM 744 CB THR E 142 1.770 19.627 33.860 1.00 3.02 C ATOM 745 OG1 THR E 142 2.417 19.115 32.620 1.00 9.59 O ATOM 746 CG2 THR E 142 2.237 18.722 35.027 1.00 4.77 C ATOM 747 N THR E 143 -0.469 21.268 35.163 1.00 8.63 N ATOM 748 CA THR E 143 -1.066 21.683 36.442 1.00 9.57 C ATOM 749 C THR E 143 -2.426 22.288 36.442 1.00 7.56 C ATOM 750 O THR E 143 -2.959 22.566 37.574 1.00 9.65 O ATOM 751 CB THR E 143 0.006 22.528 37.251 1.00 4.55 C ATOM 752 OG1 THR E 143 0.293 23.738 36.462 1.00 5.79 O ATOM 753 CG2 THR E 143 1.326 21.770 37.542 1.00 7.31 C ATOM 754 N GLY E 156 -2.953 22.577 35.298 1.00 5.39 N ATOM 755 CA GLY E 156 -4.266 23.220 35.206 1.00 6.02 C ATOM 756 C GLY E 156 -4.064 24.703 35.517 1.00 4.54 C ATOM 757 O GLY E 156 -3.044 25.325 35.242 1.00 9.84 O ATOM 758 N THR E 157 -5.056 25.188 36.255 1.00 6.19 N ATOM 759 CA THR E 157 -5.112 26.628 36.589 1.00 4.31 C ATOM 760 C THR E 157 -4.633 27.020 37.972 1.00 7.16 C ATOM 761 O THR E 157 -5.167 26.409 38.952 1.00 6.93 O ATOM 762 CB THR E 157 -6.614 27.069 36.430 1.00 7.28 C ATOM 763 OG1 THR E 157 -7.036 26.786 35.075 1.00 10.49 O ATOM 764 CG2 THR E 157 -6.865 28.547 36.725 1.00 6.24 C ATOM 765 N HIS E 158 -3.734 27.980 38.012 1.00 9.38 N ATOM 766 CA HIS E 158 -3.164 28.449 39.303 1.00 7.76 C ATOM 767 C HIS E 158 -3.130 29.981 39.259 1.00 12.53 C ATOM 768 O HIS E 158 -2.901 30.515 38.151 1.00 9.19 O ATOM 769 CB HIS E 158 -1.785 27.849 39.554 1.00 5.07 C ATOM 770 CG HIS E 158 -1.856 26.382 39.853 1.00 10.79 C ATOM 771 ND1 HIS E 158 -1.957 25.870 41.120 1.00 14.48 N ATOM 772 CD2 HIS E 158 -1.988 25.325 38.984 1.00 10.22 C ATOM 773 CE1 HIS E 158 -2.069 24.556 41.052 1.00 12.74 C ATOM 774 NE2 HIS E 158 -2.052 24.201 39.781 1.00 10.54 N ATOM 775 N SER E 159 -3.293 30.586 40.451 1.00 8.30 N ATOM 776 CA SER E 159 -3.342 32.090 40.451 1.00 8.93 C ATOM 777 C SER E 159 -2.291 32.723 41.319 1.00 10.36 C ATOM 778 O SER E 159 -1.663 32.014 42.120 1.00 11.93 O ATOM 779 CB SER E 159 -4.700 32.581 40.957 1.00 11.32 C ATOM 780 OG SER E 159 -5.721 32.216 40.008 1.00 10.37 O ATOM 781 N GLY E 160 -2.110 34.048 41.224 1.00 7.36 N ATOM 782 CA GLY E 160 -1.040 34.653 42.068 1.00 6.69 C ATOM 783 C GLY E 160 -0.895 36.125 41.614 1.00 4.38 C ATOM 784 O GLY E 160 -1.914 36.588 41.156 1.00 5.84 O ATOM 785 N SER E 161 0.263 36.676 41.845 1.00 8.04 N ATOM 786 CA SER E 161 0.412 38.115 41.491 1.00 6.68 C ATOM 787 C SER E 161 1.777 38.317 40.849 1.00 4.84 C ATOM 788 O SER E 161 2.683 37.515 41.005 1.00 5.29 O ATOM 789 CB SER E 161 0.108 38.922 42.814 1.00 12.30 C ATOM 790 OG SER E 161 1.189 38.676 43.686 1.00 19.79 O ATOM 791 N VAL E 162 1.858 39.413 40.096 1.00 6.37 N ATOM 792 CA VAL E 162 3.117 39.870 39.458 1.00 5.45 C ATOM 793 C VAL E 162 3.940 40.525 40.614 1.00 6.85 C ATOM 794 O VAL E 162 3.341 41.397 41.271 1.00 9.64 O ATOM 795 CB VAL E 162 2.874 40.890 38.335 1.00 4.66 C ATOM 796 CG1 VAL E 162 4.188 41.522 37.793 1.00 2.93 C ATOM 797 CG2 VAL E 162 2.071 40.296 37.199 1.00 8.43 C ATOM 798 N THR E 163 5.168 40.039 40.690 1.00 7.39 N ATOM 799 CA THR E 163 6.063 40.568 41.750 1.00 12.71 C ATOM 800 C THR E 163 7.207 41.397 41.244 1.00 12.16 C ATOM 801 O THR E 163 7.842 42.095 42.080 1.00 15.52 O ATOM 802 CB THR E 163 6.578 39.369 42.646 1.00 11.20 C ATOM 803 OG1 THR E 163 7.460 38.562 41.805 1.00 11.20 O ATOM 804 CG2 THR E 163 5.460 38.567 43.332 1.00 8.09 C ATOM 805 N ALA E 164 7.484 41.343 39.952 1.00 8.92 N ATOM 806 CA ALA E 164 8.576 42.155 39.363 1.00 8.69 C ATOM 807 C ALA E 164 8.429 42.106 37.848 1.00 11.85 C ATOM 808 O ALA E 164 7.795 41.184 37.303 1.00 7.98 O ATOM 809 CB ALA E 164 9.959 41.642 39.785 1.00 13.97 C ATOM 810 N LEU E 165 8.987 43.136 37.199 1.00 11.82 N ATOM 811 CA LEU E 165 8.993 43.262 35.744 1.00 10.60 C ATOM 812 C LEU E 165 10.446 43.338 35.246 1.00 10.42 C ATOM 813 O LEU E 165 11.356 43.632 36.043 1.00 10.99 O ATOM 814 CB LEU E 165 8.306 44.597 35.358 1.00 12.45 C ATOM 815 CG LEU E 165 6.832 44.701 35.788 1.00 15.97 C ATOM 816 CD1 LEU E 165 6.278 46.080 35.434 1.00 18.89 C ATOM 817 CD2 LEU E 165 5.977 43.649 35.095 1.00 16.52 C ATOM 818 N ASN E 166 10.578 43.120 33.963 1.00 8.94 N ATOM 819 CA ASN E 166 11.891 43.229 33.294 1.00 10.90 C ATOM 820 C ASN E 166 12.949 42.367 33.947 1.00 12.94 C ATOM 821 O ASN E 166 14.078 42.858 34.119 1.00 12.56 O ATOM 822 CB ASN E 166 12.337 44.695 33.234 1.00 19.83 C ATOM 823 CG ASN E 166 13.344 44.984 32.122 1.00 31.24 C ATOM 824 OD1 ASN E 166 14.257 45.830 32.298 1.00 38.60 O ATOM 825 ND2 ASN E 166 13.209 44.363 30.951 1.00 27.68 N ATOM 826 N ALA E 167 12.622 41.114 34.266 1.00 8.21 N ATOM 827 CA ALA E 167 13.651 40.263 34.900 1.00 10.79 C ATOM 828 C ALA E 167 14.502 39.527 33.911 1.00 9.81 C ATOM 829 O ALA E 167 14.020 39.200 32.820 1.00 10.55 O ATOM 830 CB ALA E 167 12.862 39.254 35.792 1.00 10.59 C ATOM 831 N THR E 168 15.762 39.282 34.222 1.00 9.17 N ATOM 832 CA THR E 168 16.651 38.491 33.354 1.00 8.75 C ATOM 833 C THR E 168 16.666 37.057 33.919 1.00 9.91 C ATOM 834 O THR E 168 16.857 36.970 35.167 1.00 12.89 O ATOM 835 CB THR E 168 18.143 39.031 33.385 1.00 13.15 C ATOM 836 OG1 THR E 168 17.992 40.367 32.843 1.00 12.26 O ATOM 837 CG2 THR E 168 19.144 38.159 32.624 1.00 11.42 C ATOM 838 N VAL E 169 16.476 36.098 33.083 1.00 9.08 N ATOM 839 CA VAL E 169 16.481 34.675 33.569 1.00 9.68 C ATOM 840 C VAL E 169 17.560 33.971 32.684 1.00 14.60 C ATOM 841 O VAL E 169 17.391 33.950 31.461 1.00 12.86 O ATOM 842 CB VAL E 169 15.116 34.026 33.389 1.00 11.27 C ATOM 843 CG1 VAL E 169 15.020 32.619 34.015 1.00 15.61 C ATOM 844 CG2 VAL E 169 13.996 34.893 33.884 1.00 11.82 C ATOM 845 N ASN E 170 18.479 33.372 33.401 1.00 16.20 N ATOM 846 CA ASN E 170 19.571 32.657 32.696 1.00 14.74 C ATOM 847 C ASN E 170 19.294 31.158 32.804 1.00 15.53 C ATOM 848 O ASN E 170 19.397 30.586 33.876 1.00 17.56 O ATOM 849 CB ASN E 170 20.910 33.137 33.238 1.00 21.23 C ATOM 850 CG ASN E 170 22.131 32.467 32.636 1.00 18.90 C ATOM 851 OD1 ASN E 170 22.101 31.622 31.724 1.00 24.23 O ATOM 852 ND2 ASN E 170 23.313 32.837 33.150 1.00 26.29 N ATOM 853 N TYR E 171 18.892 30.580 31.696 1.00 15.35 N ATOM 854 CA TYR E 171 18.599 29.141 31.644 1.00 19.31 C ATOM 855 C TYR E 171 19.886 28.372 31.321 1.00 17.16 C ATOM 856 O TYR E 171 19.727 27.173 31.094 1.00 21.39 O ATOM 857 CB TYR E 171 17.530 28.803 30.604 1.00 10.62 C ATOM 858 CG TYR E 171 16.154 29.364 30.915 1.00 13.03 C ATOM 859 CD1 TYR E 171 15.562 30.215 29.970 1.00 8.88 C ATOM 860 CD2 TYR E 171 15.472 29.135 32.094 1.00 9.39 C ATOM 861 CE1 TYR E 171 14.288 30.760 30.182 1.00 6.16 C ATOM 862 CE2 TYR E 171 14.173 29.626 32.325 1.00 8.05 C ATOM 863 CZ TYR E 171 13.599 30.460 31.333 1.00 10.22 C ATOM 864 OH TYR E 171 12.370 31.006 31.616 1.00 11.11 O ATOM 865 N GLY E 172 21.031 29.026 31.269 1.00 19.03 N ATOM 866 CA GLY E 172 22.259 28.296 30.971 1.00 21.84 C ATOM 867 C GLY E 172 22.525 28.045 29.496 1.00 24.26 C ATOM 868 O GLY E 172 21.698 28.127 28.600 1.00 22.80 O ATOM 869 N GLY E 173 23.779 27.707 29.257 1.00 29.67 N ATOM 870 CA GLY E 173 24.328 27.369 27.942 1.00 29.76 C ATOM 871 C GLY E 173 24.214 28.590 27.026 1.00 30.25 C ATOM 872 O GLY E 173 24.313 28.389 25.802 1.00 32.22 O ATOM 873 N GLY E 174 24.060 29.757 27.627 1.00 27.78 N ATOM 874 CA GLY E 174 23.915 30.978 26.814 1.00 23.94 C ATOM 875 C GLY E 174 22.436 31.196 26.500 1.00 25.34 C ATOM 876 O GLY E 174 22.155 32.052 25.655 1.00 25.94 O ATOM 877 N ASP E 175 21.540 30.449 27.153 1.00 20.50 N ATOM 878 CA ASP E 175 20.109 30.689 26.922 1.00 17.71 C ATOM 879 C ASP E 175 19.599 31.665 28.014 1.00 14.93 C ATOM 880 O ASP E 175 19.029 31.284 29.066 1.00 17.11 O ATOM 881 CB ASP E 175 19.260 29.446 26.826 1.00 14.53 C ATOM 882 CG ASP E 175 19.486 28.514 25.651 1.00 25.13 C ATOM 883 OD1 ASP E 175 19.179 27.320 25.770 1.00 25.85 O ATOM 884 OD2 ASP E 175 19.950 28.983 24.603 1.00 27.62 O ATOM 885 N VAL E 176 19.793 32.930 27.723 1.00 12.13 N ATOM 886 CA VAL E 176 19.339 34.042 28.552 1.00 13.03 C ATOM 887 C VAL E 176 18.153 34.746 27.866 1.00 9.51 C ATOM 888 O VAL E 176 18.184 35.095 26.675 1.00 13.20 O ATOM 889 CB VAL E 176 20.467 35.029 28.918 1.00 13.50 C ATOM 890 CG1 VAL E 176 19.953 36.065 29.887 1.00 17.34 C ATOM 891 CG2 VAL E 176 21.716 34.260 29.297 1.00 12.47 C ATOM 892 N VAL E 177 17.166 34.980 28.699 1.00 8.80 N ATOM 893 CA VAL E 177 15.931 35.705 28.360 1.00 9.25 C ATOM 894 C VAL E 177 15.879 36.970 29.273 1.00 9.78 C ATOM 895 O VAL E 177 16.286 36.975 30.445 1.00 12.02 O ATOM 896 CB VAL E 177 14.657 34.887 28.384 1.00 10.50 C ATOM 897 CG1 VAL E 177 14.717 33.721 27.352 1.00 11.31 C ATOM 898 CG2 VAL E 177 14.335 34.331 29.763 1.00 11.64 C ATOM 899 N TYR E 178 15.428 37.995 28.564 1.00 7.87 N ATOM 900 CA TYR E 178 15.371 39.331 29.209 1.00 9.84 C ATOM 901 C TYR E 178 13.978 39.930 29.217 1.00 9.28 C ATOM 902 O TYR E 178 13.196 39.560 28.321 1.00 8.37 O ATOM 903 CB TYR E 178 16.266 40.225 28.297 1.00 7.43 C ATOM 904 CG TYR E 178 17.696 39.772 28.245 1.00 10.79 C ATOM 905 CD1 TYR E 178 18.546 40.061 29.321 1.00 12.73 C ATOM 906 CD2 TYR E 178 18.200 39.102 27.125 1.00 11.07 C ATOM 907 CE1 TYR E 178 19.873 39.641 29.325 1.00 12.08 C ATOM 908 CE2 TYR E 178 19.562 38.747 27.089 1.00 9.21 C ATOM 909 CZ TYR E 178 20.360 38.982 28.201 1.00 12.06 C ATOM 910 OH TYR E 178 21.661 38.611 28.145 1.00 16.19 O ATOM 911 N GLY E 179 13.715 40.923 30.102 1.00 7.36 N ATOM 912 CA GLY E 179 12.381 41.566 30.030 1.00 8.20 C ATOM 913 C GLY E 179 11.177 40.754 30.480 1.00 5.22 C ATOM 914 O GLY E 179 10.021 41.015 30.034 1.00 8.73 O ATOM 915 N MET E 180 11.444 39.751 31.317 1.00 5.39 N ATOM 916 CA MET E 180 10.378 38.835 31.732 1.00 6.23 C ATOM 917 C MET E 180 9.597 39.342 32.959 1.00 6.09 C ATOM 918 O MET E 180 10.105 40.034 33.860 1.00 9.15 O ATOM 919 CB MET E 180 10.999 37.477 32.082 1.00 6.98 C ATOM 920 CG MET E 180 11.858 36.894 30.998 1.00 10.90 C ATOM 921 SD MET E 180 10.883 36.670 29.448 1.00 22.30 S ATOM 922 CE MET E 180 10.230 35.051 29.903 1.00 17.98 C ATOM 923 N ILE E 181 8.371 38.846 33.027 1.00 4.03 N ATOM 924 CA ILE E 181 7.460 39.134 34.154 1.00 7.81 C ATOM 925 C ILE E 181 7.738 38.066 35.222 1.00 6.55 C ATOM 926 O ILE E 181 7.721 36.861 34.872 1.00 7.58 O ATOM 927 CB ILE E 181 5.963 39.015 33.700 1.00 5.52 C ATOM 928 CG1 ILE E 181 5.709 40.029 32.549 1.00 4.80 C ATOM 929 CG2 ILE E 181 4.975 39.200 34.924 1.00 4.82 C ATOM 930 CD1 ILE E 181 4.469 39.625 31.700 1.00 9.22 C ATOM 931 N ARG E 182 7.995 38.507 36.458 1.00 5.41 N ATOM 932 CA ARG E 182 8.168 37.570 37.562 1.00 6.61 C ATOM 933 C ARG E 182 6.877 37.439 38.378 1.00 4.77 C ATOM 934 O ARG E 182 6.215 38.437 38.653 1.00 7.15 O ATOM 935 CB ARG E 182 9.313 38.039 38.490 1.00 7.93 C ATOM 936 CG ARG E 182 9.618 36.899 39.526 1.00 12.10 C ATOM 937 CD ARG E 182 10.437 37.570 40.626 1.00 19.20 C ATOM 938 NE ARG E 182 10.894 36.719 41.674 1.00 25.00 N ATOM 939 CZ ARG E 182 12.061 36.207 42.013 1.00 32.46 C ATOM 940 NH1 ARG E 182 13.195 36.490 41.355 1.00 34.15 N ATOM 941 NH2 ARG E 182 12.144 35.351 43.057 1.00 35.04 N ATOM 942 N THR E 183 6.545 36.185 38.769 1.00 4.27 N ATOM 943 CA THR E 183 5.313 36.049 39.562 1.00 3.96 C ATOM 944 C THR E 183 5.573 35.007 40.662 1.00 3.31 C ATOM 945 O THR E 183 6.565 34.239 40.558 1.00 5.96 O ATOM 946 CB THR E 183 4.075 35.569 38.733 1.00 6.87 C ATOM 947 OG1 THR E 183 4.356 34.146 38.434 1.00 7.41 O ATOM 948 CG2 THR E 183 3.939 36.338 37.362 1.00 7.23 C ATOM 949 N ASN E 184 4.564 34.920 41.495 1.00 5.10 N ATOM 950 CA ASN E 184 4.652 33.868 42.563 1.00 7.64 C ATOM 951 C ASN E 184 3.678 32.761 42.212 1.00 9.59 C ATOM 952 O ASN E 184 3.213 32.036 43.140 1.00 8.45 O ATOM 953 CB ASN E 184 4.377 34.506 43.929 1.00 10.79 C ATOM 954 CG ASN E 184 3.007 35.089 44.053 1.00 13.16 C ATOM 955 OD1 ASN E 184 2.125 35.056 43.204 1.00 8.12 O ATOM 956 ND2 ASN E 184 2.667 35.667 45.236 1.00 19.11 N ATOM 957 N VAL E 190 3.338 32.608 40.937 1.00 8.31 N ATOM 958 CA VAL E 190 2.416 31.469 40.558 1.00 6.44 C ATOM 959 C VAL E 190 3.327 30.242 40.291 1.00 8.31 C ATOM 960 O VAL E 190 4.407 30.449 39.705 1.00 9.50 O ATOM 961 CB VAL E 190 1.706 31.845 39.223 1.00 11.50 C ATOM 962 CG1 VAL E 190 0.875 30.722 38.602 1.00 15.75 C ATOM 963 CG2 VAL E 190 0.763 33.034 39.419 1.00 9.92 C ATOM 964 N CYS E 191 2.886 29.032 40.650 1.00 7.72 N ATOM 965 CA CYS E 191 3.758 27.849 40.347 1.00 9.74 C ATOM 966 C CYS E 191 3.526 27.413 38.881 1.00 4.68 C ATOM 967 O CYS E 191 2.495 27.756 38.275 1.00 7.70 O ATOM 968 CB CYS E 191 3.360 26.693 41.311 1.00 10.42 C ATOM 969 SG CYS E 191 1.642 26.202 41.116 1.00 11.64 S ATOM 970 N ALA E 192 4.410 26.524 38.426 1.00 5.44 N ATOM 971 CA ALA E 192 4.272 25.897 37.107 1.00 3.79 C ATOM 972 C ALA E 192 5.268 24.719 37.127 1.00 6.52 C ATOM 973 O ALA E 192 6.228 24.670 37.916 1.00 8.48 O ATOM 974 CB ALA E 192 4.591 26.829 35.912 1.00 7.66 C ATOM 975 N GLU E 192A 4.964 23.727 36.274 1.00 6.68 N ATOM 976 CA GLU E 192A 5.793 22.528 36.211 1.00 4.42 C ATOM 977 C GLU E 192A 5.894 22.102 34.716 1.00 6.05 C ATOM 978 O GLU E 192A 5.090 22.539 33.907 1.00 5.42 O ATOM 979 CB GLU E 192A 5.012 21.383 36.944 1.00 7.11 C ATOM 980 CG GLU E 192A 5.141 21.644 38.458 1.00 7.84 C ATOM 981 CD GLU E 192A 4.302 20.854 39.407 1.00 12.72 C ATOM 982 OE1 GLU E 192A 4.064 21.214 40.570 1.00 11.70 O ATOM 983 OE2 GLU E 192A 3.860 19.785 38.940 1.00 7.99 O ATOM 984 N PRO E 192B 6.810 21.208 34.481 1.00 5.81 N ATOM 985 CA PRO E 192B 7.100 20.739 33.095 1.00 4.98 C ATOM 986 C PRO E 192B 5.848 20.331 32.413 1.00 7.01 C ATOM 987 O PRO E 192B 5.010 19.589 32.931 1.00 7.99 O ATOM 988 CB PRO E 192B 8.156 19.665 33.274 1.00 5.07 C ATOM 989 CG PRO E 192B 8.903 20.140 34.517 1.00 6.43 C ATOM 990 CD PRO E 192B 7.783 20.609 35.418 1.00 5.25 C ATOM 991 N GLY E 193 5.702 20.832 31.190 1.00 3.85 N ATOM 992 CA GLY E 193 4.476 20.663 30.381 1.00 3.34 C ATOM 993 C GLY E 193 3.697 21.999 30.281 1.00 3.87 C ATOM 994 O GLY E 193 2.804 22.130 29.404 1.00 5.90 O ATOM 995 N ASP E 194 3.955 22.817 31.297 1.00 5.06 N ATOM 996 CA ASP E 194 3.221 24.098 31.393 1.00 2.29 C ATOM 997 C ASP E 194 3.778 25.210 30.468 1.00 3.87 C ATOM 998 O ASP E 194 3.083 26.257 30.317 1.00 3.08 O ATOM 999 CB ASP E 194 3.120 24.583 32.863 1.00 2.20 C ATOM 1000 CG ASP E 194 2.206 23.754 33.744 1.00 4.16 C ATOM 1001 OD1 ASP E 194 2.382 23.836 34.979 1.00 6.06 O ATOM 1002 OD2 ASP E 194 1.288 23.067 33.270 1.00 5.91 O ATOM 1003 N SER E 195 4.952 24.959 29.958 1.00 2.82 N ATOM 1004 CA SER E 195 5.567 25.984 29.054 1.00 7.81 C ATOM 1005 C SER E 195 4.574 26.404 27.950 1.00 4.68 C ATOM 1006 O SER E 195 3.818 25.586 27.436 1.00 4.44 O ATOM 1007 CB SER E 195 6.775 25.439 28.313 1.00 6.20 C ATOM 1008 OG SER E 195 7.941 25.472 29.050 1.00 6.85 O ATOM 1009 N GLY E 196 4.625 27.696 27.655 1.00 2.00 N ATOM 1010 CA GLY E 196 3.776 28.345 26.667 1.00 4.31 C ATOM 1011 C GLY E 196 2.335 28.645 27.022 1.00 5.63 C ATOM 1012 O GLY E 196 1.650 29.359 26.276 1.00 9.12 O ATOM 1013 N GLY E 197 1.887 28.170 28.165 1.00 6.14 N ATOM 1014 CA GLY E 197 0.499 28.410 28.596 1.00 3.99 C ATOM 1015 C GLY E 197 0.275 29.915 28.890 1.00 5.13 C ATOM 1016 O GLY E 197 1.287 30.602 29.189 1.00 5.37 O ATOM 1017 N PRO E 198 -0.979 30.286 28.886 1.00 5.22 N ATOM 1018 CA PRO E 198 -1.303 31.687 29.118 1.00 4.19 C ATOM 1019 C PRO E 198 -1.218 32.183 30.556 1.00 5.06 C ATOM 1020 O PRO E 198 -1.563 31.420 31.481 1.00 6.47 O ATOM 1021 CB PRO E 198 -2.784 31.791 28.691 1.00 4.62 C ATOM 1022 CG PRO E 198 -3.349 30.422 29.022 1.00 4.14 C ATOM 1023 CD PRO E 198 -2.187 29.452 28.711 1.00 4.03 C ATOM 1024 N LEU E 199 -0.882 33.470 30.628 1.00 5.06 N ATOM 1025 CA LEU E 199 -0.991 34.173 31.959 1.00 3.43 C ATOM 1026 C LEU E 199 -2.063 35.209 31.596 1.00 8.41 C ATOM 1027 O LEU E 199 -1.826 35.972 30.588 1.00 6.51 O ATOM 1028 CB LEU E 199 0.362 34.735 32.353 1.00 4.28 C ATOM 1029 CG LEU E 199 0.219 35.476 33.704 1.00 10.60 C ATOM 1030 CD1 LEU E 199 0.292 34.413 34.848 1.00 9.05 C ATOM 1031 CD2 LEU E 199 1.323 36.501 33.816 1.00 8.81 C ATOM 1032 N TYR E 200 -3.173 35.253 32.302 1.00 4.71 N ATOM 1033 CA TYR E 200 -4.231 36.223 31.979 1.00 7.56 C ATOM 1034 C TYR E 200 -4.708 36.894 33.270 1.00 7.09 C ATOM 1035 O TYR E 200 -4.241 36.479 34.334 1.00 5.03 O ATOM 1036 CB TYR E 200 -5.347 35.465 31.257 1.00 6.15 C ATOM 1037 CG TYR E 200 -6.115 34.429 32.046 1.00 7.76 C ATOM 1038 CD1 TYR E 200 -7.363 34.735 32.608 1.00 5.11 C ATOM 1039 CD2 TYR E 200 -5.656 33.094 32.134 1.00 9.01 C ATOM 1040 CE1 TYR E 200 -8.097 33.770 33.298 1.00 9.04 C ATOM 1041 CE2 TYR E 200 -6.431 32.134 32.800 1.00 6.74 C ATOM 1042 CZ TYR E 200 -7.577 32.467 33.413 1.00 5.59 C ATOM 1043 OH TYR E 200 -8.323 31.453 34.043 1.00 10.26 O ATOM 1044 N SER E 201 -5.501 37.902 33.035 1.00 5.67 N ATOM 1045 CA SER E 201 -6.042 38.633 34.278 1.00 5.48 C ATOM 1046 C SER E 201 -7.477 39.009 33.899 1.00 6.24 C ATOM 1047 O SER E 201 -7.677 39.996 33.178 1.00 7.34 O ATOM 1048 CB SER E 201 -5.132 39.794 34.589 1.00 6.96 C ATOM 1049 OG SER E 201 -5.648 40.514 35.764 1.00 8.11 O ATOM 1050 N GLY E 202 -8.417 38.273 34.398 1.00 7.34 N ATOM 1051 CA GLY E 202 -9.843 38.475 34.027 1.00 11.45 C ATOM 1052 C GLY E 202 -9.872 38.180 32.513 1.00 12.84 C ATOM 1053 O GLY E 202 -9.449 37.063 32.146 1.00 16.13 O ATOM 1054 N THR E 207 -10.336 39.107 31.688 1.00 11.61 N ATOM 1055 CA THR E 207 -10.412 38.856 30.241 1.00 13.56 C ATOM 1056 C THR E 207 -9.170 39.342 29.488 1.00 14.63 C ATOM 1057 O THR E 207 -9.214 39.369 28.253 1.00 15.86 O ATOM 1058 CB THR E 207 -11.679 39.609 29.636 1.00 14.70 C ATOM 1059 OG1 THR E 207 -11.436 41.043 29.891 1.00 14.56 O ATOM 1060 CG2 THR E 207 -12.977 39.053 30.213 1.00 13.90 C ATOM 1061 N ARG E 208 -8.151 39.751 30.205 1.00 11.01 N ATOM 1062 CA ARG E 208 -6.961 40.279 29.552 1.00 7.55 C ATOM 1063 C ARG E 208 -5.835 39.287 29.452 1.00 9.02 C ATOM 1064 O ARG E 208 -5.444 38.666 30.464 1.00 8.82 O ATOM 1065 CB ARG E 208 -6.368 41.506 30.317 1.00 11.89 C ATOM 1066 CG ARG E 208 -7.454 42.504 30.735 1.00 17.55 C ATOM 1067 CD ARG E 208 -6.869 43.496 31.708 1.00 26.22 C ATOM 1068 NE ARG E 208 -6.737 42.945 33.063 1.00 28.28 N ATOM 1069 CZ ARG E 208 -6.345 43.627 34.154 1.00 38.38 C ATOM 1070 NH1 ARG E 208 -5.979 44.924 34.035 1.00 29.37 N ATOM 1071 NH2 ARG E 208 -6.323 43.044 35.382 1.00 22.72 N ATOM 1072 N ALA E 209 -5.309 39.124 28.277 1.00 5.90 N ATOM 1073 CA ALA E 209 -4.101 38.366 28.006 1.00 6.58 C ATOM 1074 C ALA E 209 -2.854 39.118 28.444 1.00 9.25 C ATOM 1075 O ALA E 209 -2.589 40.247 27.994 1.00 9.21 O ATOM 1076 CB ALA E 209 -4.083 38.088 26.472 1.00 6.38 C ATOM 1077 N ILE E 210 -2.025 38.480 29.273 1.00 5.57 N ATOM 1078 CA ILE E 210 -0.807 39.091 29.787 1.00 3.29 C ATOM 1079 C ILE E 210 0.513 38.480 29.301 1.00 4.29 C ATOM 1080 O ILE E 210 1.471 39.189 28.974 1.00 9.59 O ATOM 1081 CB ILE E 210 -0.892 39.025 31.393 1.00 5.54 C ATOM 1082 CG1 ILE E 210 -2.205 39.680 31.907 1.00 5.81 C ATOM 1083 CG2 ILE E 210 0.342 39.816 31.903 1.00 3.31 C ATOM 1084 CD1 ILE E 210 -2.390 41.184 31.516 1.00 8.26 C ATOM 1085 N GLY E 211 0.618 37.117 29.412 1.00 4.85 N ATOM 1086 CA GLY E 211 1.961 36.561 29.070 1.00 3.51 C ATOM 1087 C GLY E 211 1.896 35.095 28.683 1.00 3.70 C ATOM 1088 O GLY E 211 0.782 34.549 28.584 1.00 4.23 O ATOM 1089 N LEU E 212 3.077 34.582 28.356 1.00 4.54 N ATOM 1090 CA LEU E 212 3.236 33.159 27.998 1.00 3.76 C ATOM 1091 C LEU E 212 4.280 32.581 28.986 1.00 2.48 C ATOM 1092 O LEU E 212 5.321 33.235 29.225 1.00 3.57 O ATOM 1093 CB LEU E 212 3.784 33.061 26.563 1.00 9.12 C ATOM 1094 CG LEU E 212 2.971 33.830 25.527 1.00 5.50 C ATOM 1095 CD1 LEU E 212 3.794 33.944 24.216 1.00 11.01 C ATOM 1096 CD2 LEU E 212 1.677 33.121 25.204 1.00 11.59 C ATOM 1097 N THR E 213 3.911 31.387 29.428 1.00 3.37 N ATOM 1098 CA THR E 213 4.826 30.766 30.453 1.00 2.78 C ATOM 1099 C THR E 213 6.196 30.428 29.883 1.00 5.48 C ATOM 1100 O THR E 213 6.277 29.670 28.894 1.00 5.73 O ATOM 1101 CB THR E 213 4.155 29.435 30.955 1.00 9.40 C ATOM 1102 OG1 THR E 213 2.861 29.812 31.509 1.00 4.29 O ATOM 1103 CG2 THR E 213 4.881 28.776 32.114 1.00 4.63 C ATOM 1104 N SER E 214 7.260 30.853 30.536 1.00 3.03 N ATOM 1105 CA SER E 214 8.608 30.569 30.054 1.00 3.07 C ATOM 1106 C SER E 214 9.291 29.544 30.943 1.00 6.78 C ATOM 1107 O SER E 214 9.818 28.547 30.389 1.00 9.31 O ATOM 1108 CB SER E 214 9.437 31.867 29.950 1.00 5.41 C ATOM 1109 OG SER E 214 10.810 31.622 29.596 1.00 6.92 O ATOM 1110 N GLY E 215 9.408 29.882 32.210 1.00 7.13 N ATOM 1111 CA GLY E 215 10.201 28.945 33.063 1.00 5.17 C ATOM 1112 C GLY E 215 10.001 29.332 34.525 1.00 8.42 C ATOM 1113 O GLY E 215 9.343 30.313 34.784 1.00 7.92 O ATOM 1114 N GLY E 216 10.624 28.519 35.374 1.00 10.59 N ATOM 1115 CA GLY E 216 10.505 28.890 36.820 1.00 11.64 C ATOM 1116 C GLY E 216 11.203 27.838 37.681 1.00 10.22 C ATOM 1117 O GLY E 216 11.946 26.949 37.211 1.00 9.71 O ATOM 1118 N SER E 217 10.953 28.029 38.980 1.00 10.94 N ATOM 1119 CA SER E 217 11.591 27.096 39.941 1.00 10.19 C ATOM 1120 C SER E 217 10.510 26.748 40.957 1.00 10.57 C ATOM 1121 O SER E 217 9.455 27.380 41.036 1.00 10.69 O ATOM 1122 CB SER E 217 12.782 27.734 40.650 1.00 18.16 C ATOM 1123 OG SER E 217 12.245 28.907 41.228 1.00 15.59 O ATOM 1124 N GLY E 218 10.835 25.673 41.706 1.00 13.69 N ATOM 1125 CA GLY E 218 9.814 25.259 42.722 1.00 11.75 C ATOM 1126 C GLY E 218 8.741 24.420 42.037 1.00 12.40 C ATOM 1127 O GLY E 218 8.993 23.836 40.945 1.00 13.70 O ATOM 1128 N ASN E 219 7.601 24.261 42.682 1.00 13.92 N ATOM 1129 CA ASN E 219 6.545 23.389 42.112 1.00 9.64 C ATOM 1130 C ASN E 219 5.271 23.880 42.834 1.00 10.87 C ATOM 1131 O ASN E 219 5.261 24.818 43.654 1.00 11.66 O ATOM 1132 CB ASN E 219 6.889 21.917 42.300 1.00 12.65 C ATOM 1133 CG ASN E 219 7.070 21.574 43.786 1.00 15.19 C ATOM 1134 OD1 ASN E 219 6.109 21.732 44.531 1.00 15.46 O ATOM 1135 ND2 ASN E 219 8.282 21.192 44.165 1.00 18.76 N ATOM 1136 N CYS E 220 4.208 23.220 42.407 1.00 9.30 N ATOM 1137 CA CYS E 220 2.861 23.574 42.846 1.00 9.25 C ATOM 1138 C CYS E 220 2.553 23.067 44.264 1.00 10.38 C ATOM 1139 O CYS E 220 1.625 23.667 44.870 1.00 11.31 O ATOM 1140 CB CYS E 220 1.799 23.215 41.857 1.00 10.26 C ATOM 1141 SG CYS E 220 1.811 24.289 40.375 1.00 10.69 S ATOM 1142 N SER E 221 3.294 22.086 44.691 1.00 10.67 N ATOM 1143 CA SER E 221 3.072 21.530 46.045 1.00 13.33 C ATOM 1144 C SER E 221 3.747 22.424 47.077 1.00 12.38 C ATOM 1145 O SER E 221 3.041 22.757 48.042 1.00 17.76 O ATOM 1146 CB SER E 221 3.614 20.107 46.189 1.00 18.83 C ATOM 1147 OG SER E 221 3.262 19.638 47.476 1.00 18.87 O ATOM 1148 N SER E 222 4.969 22.855 46.854 1.00 13.72 N ATOM 1149 CA SER E 222 5.644 23.700 47.847 1.00 15.38 C ATOM 1150 C SER E 222 5.600 25.199 47.528 1.00 18.42 C ATOM 1151 O SER E 222 5.987 25.973 48.408 1.00 18.61 O ATOM 1152 CB SER E 222 7.142 23.345 47.819 1.00 23.35 C ATOM 1153 OG SER E 222 7.343 22.059 48.353 1.00 33.91 O ATOM 1154 N GLY E 223 5.220 25.548 46.316 1.00 15.02 N ATOM 1155 CA GLY E 223 5.255 26.976 45.930 1.00 12.18 C ATOM 1156 C GLY E 223 6.442 27.118 44.958 1.00 11.39 C ATOM 1157 O GLY E 223 7.467 26.426 44.950 1.00 12.86 O ATOM 1158 N GLY E 224 6.261 28.149 44.105 1.00 8.67 N ATOM 1159 CA GLY E 224 7.401 28.361 43.113 1.00 11.40 C ATOM 1160 C GLY E 224 7.292 29.812 42.626 1.00 8.65 C ATOM 1161 O GLY E 224 6.430 30.569 43.073 1.00 10.07 O ATOM 1162 N THR E 225 8.137 30.041 41.682 1.00 9.13 N ATOM 1163 CA THR E 225 8.289 31.354 41.012 1.00 5.49 C ATOM 1164 C THR E 225 8.283 31.000 39.514 1.00 5.57 C ATOM 1165 O THR E 225 9.086 30.117 39.092 1.00 7.61 O ATOM 1166 CB THR E 225 9.685 31.943 41.379 1.00 13.60 C ATOM 1167 OG1 THR E 225 9.624 32.194 42.810 1.00 17.15 O ATOM 1168 CG2 THR E 225 9.997 33.268 40.682 1.00 12.78 C ATOM 1169 N THR E 226 7.489 31.785 38.809 1.00 4.75 N ATOM 1170 CA THR E 226 7.428 31.529 37.334 1.00 3.22 C ATOM 1171 C THR E 226 7.579 32.854 36.585 1.00 6.94 C ATOM 1172 O THR E 226 7.072 33.873 37.032 1.00 4.98 O ATOM 1173 CB THR E 226 6.086 30.842 36.928 1.00 3.84 C ATOM 1174 OG1 THR E 226 5.969 29.610 37.689 1.00 7.91 O ATOM 1175 CG2 THR E 226 6.007 30.449 35.398 1.00 7.28 C ATOM 1176 N PHE E 227 8.287 32.761 35.450 1.00 5.78 N ATOM 1177 CA PHE E 227 8.564 33.950 34.637 1.00 3.92 C ATOM 1178 C PHE E 227 7.825 33.786 33.322 1.00 5.06 C ATOM 1179 O PHE E 227 7.675 32.679 32.796 1.00 4.83 O ATOM 1180 CB PHE E 227 10.064 34.037 34.330 1.00 2.65 C ATOM 1181 CG PHE E 227 10.903 34.162 35.581 1.00 6.47 C ATOM 1182 CD1 PHE E 227 11.387 33.006 36.199 1.00 8.52 C ATOM 1183 CD2 PHE E 227 11.212 35.389 36.091 1.00 7.91 C ATOM 1184 CE1 PHE E 227 12.190 33.094 37.334 1.00 15.26 C ATOM 1185 CE2 PHE E 227 12.030 35.542 37.239 1.00 11.10 C ATOM 1186 CZ PHE E 227 12.506 34.359 37.809 1.00 10.34 C ATOM 1187 N PHE E 228 7.295 34.953 32.875 1.00 4.53 N ATOM 1188 CA PHE E 228 6.443 34.876 31.640 1.00 3.36 C ATOM 1189 C PHE E 228 6.943 35.956 30.656 1.00 9.68 C ATOM 1190 O PHE E 228 7.410 37.063 31.046 1.00 3.73 O ATOM 1191 CB PHE E 228 5.007 35.253 32.019 1.00 9.53 C ATOM 1192 CG PHE E 228 4.382 34.304 32.999 1.00 8.41 C ATOM 1193 CD1 PHE E 228 3.516 33.323 32.513 1.00 2.54 C ATOM 1194 CD2 PHE E 228 4.725 34.402 34.374 1.00 7.24 C ATOM 1195 CE1 PHE E 228 2.988 32.358 33.433 1.00 5.00 C ATOM 1196 CE2 PHE E 228 4.151 33.470 35.238 1.00 5.14 C ATOM 1197 CZ PHE E 228 3.233 32.527 34.788 1.00 5.51 C ATOM 1198 N GLN E 229 6.786 35.552 29.397 1.00 3.85 N ATOM 1199 CA GLN E 229 7.146 36.512 28.289 1.00 5.74 C ATOM 1200 C GLN E 229 5.925 37.384 28.121 1.00 3.93 C ATOM 1201 O GLN E 229 4.809 36.866 27.926 1.00 5.68 O ATOM 1202 CB GLN E 229 7.373 35.656 27.006 1.00 8.28 C ATOM 1203 CG GLN E 229 7.219 36.436 25.659 1.00 5.93 C ATOM 1204 CD GLN E 229 8.310 37.433 25.467 1.00 5.40 C ATOM 1205 OE1 GLN E 229 9.518 37.172 25.595 1.00 6.10 O ATOM 1206 NE2 GLN E 229 7.988 38.698 25.177 1.00 7.02 N ATOM 1207 N PRO E 230 6.081 38.720 28.109 1.00 4.87 N ATOM 1208 CA PRO E 230 4.940 39.631 27.894 1.00 3.82 C ATOM 1209 C PRO E 230 4.285 39.331 26.543 1.00 6.27 C ATOM 1210 O PRO E 230 4.955 39.293 25.491 1.00 7.59 O ATOM 1211 CB PRO E 230 5.623 41.021 27.890 1.00 4.89 C ATOM 1212 CG PRO E 230 6.751 40.797 28.882 1.00 7.87 C ATOM 1213 CD PRO E 230 7.302 39.418 28.472 1.00 5.50 C ATOM 1214 N VAL E 231 3.006 39.085 26.503 1.00 5.47 N ATOM 1215 CA VAL E 231 2.319 38.775 25.232 1.00 5.89 C ATOM 1216 C VAL E 231 2.223 39.958 24.268 1.00 9.40 C ATOM 1217 O VAL E 231 2.268 39.685 23.045 1.00 8.51 O ATOM 1218 CB VAL E 231 0.930 38.159 25.503 1.00 8.60 C ATOM 1219 CG1 VAL E 231 -0.155 39.124 25.894 1.00 7.45 C ATOM 1220 CG2 VAL E 231 0.569 37.194 24.388 1.00 13.08 C ATOM 1221 N THR E 232 2.238 41.179 24.762 1.00 10.12 N ATOM 1222 CA THR E 232 2.123 42.308 23.790 1.00 10.90 C ATOM 1223 C THR E 232 3.299 42.297 22.821 1.00 8.63 C ATOM 1224 O THR E 232 3.013 42.646 21.662 1.00 12.95 O ATOM 1225 CB THR E 232 1.975 43.692 24.559 1.00 12.14 C ATOM 1226 OG1 THR E 232 3.064 43.578 25.515 1.00 12.71 O ATOM 1227 CG2 THR E 232 0.617 43.867 25.284 1.00 18.53 C ATOM 1228 N GLU E 233 4.465 41.926 23.292 1.00 12.12 N ATOM 1229 CA GLU E 233 5.660 41.893 22.435 1.00 12.56 C ATOM 1230 C GLU E 233 5.436 40.879 21.311 1.00 11.07 C ATOM 1231 O GLU E 233 5.844 41.130 20.152 1.00 13.14 O ATOM 1232 CB GLU E 233 6.906 41.479 23.200 1.00 19.39 C ATOM 1233 CG GLU E 233 7.813 42.291 24.093 1.00 33.55 C ATOM 1234 CD GLU E 233 8.964 41.501 24.686 1.00 42.18 C ATOM 1235 OE1 GLU E 233 9.233 41.430 25.886 1.00 47.53 O ATOM 1236 OE2 GLU E 233 9.684 40.841 23.885 1.00 41.23 O ATOM 1237 N ALA E 234 4.852 39.723 21.666 1.00 10.94 N ATOM 1238 CA ALA E 234 4.601 38.704 20.614 1.00 11.67 C ATOM 1239 C ALA E 234 3.571 39.173 19.602 1.00 11.18 C ATOM 1240 O ALA E 234 3.769 38.922 18.386 1.00 13.29 O ATOM 1241 CB ALA E 234 4.284 37.368 21.287 1.00 11.45 C ATOM 1242 N LEU E 235 2.460 39.740 20.048 1.00 10.90 N ATOM 1243 CA LEU E 235 1.376 40.209 19.171 1.00 13.16 C ATOM 1244 C LEU E 235 1.908 41.255 18.171 1.00 11.78 C ATOM 1245 O LEU E 235 1.449 41.168 16.996 1.00 14.74 O ATOM 1246 CB LEU E 235 0.194 40.726 19.980 1.00 11.00 C ATOM 1247 CG LEU E 235 -0.497 39.827 20.980 1.00 11.63 C ATOM 1248 CD1 LEU E 235 -1.591 40.606 21.746 1.00 16.86 C ATOM 1249 CD2 LEU E 235 -1.203 38.698 20.207 1.00 12.96 C ATOM 1250 N VAL E 235A 2.808 42.089 18.661 1.00 14.14 N ATOM 1251 CA VAL E 235A 3.398 43.136 17.793 1.00 14.54 C ATOM 1252 C VAL E 235A 4.365 42.531 16.792 1.00 15.32 C ATOM 1253 O VAL E 235A 4.290 42.875 15.589 1.00 17.62 O ATOM 1254 CB VAL E 235A 4.103 44.178 18.705 1.00 16.92 C ATOM 1255 CG1 VAL E 235A 5.266 44.859 17.988 1.00 28.64 C ATOM 1256 CG2 VAL E 235A 3.136 45.192 19.211 1.00 19.74 C ATOM 1257 N ALA E 236 5.236 41.659 17.239 1.00 13.61 N ATOM 1258 CA ALA E 236 6.187 40.950 16.398 1.00 13.61 C ATOM 1259 C ALA E 236 5.465 40.252 15.230 1.00 16.38 C ATOM 1260 O ALA E 236 6.098 40.339 14.146 1.00 19.52 O ATOM 1261 CB ALA E 236 6.956 39.832 17.099 1.00 13.63 C ATOM 1262 N TYR E 237 4.335 39.603 15.418 1.00 14.55 N ATOM 1263 CA TYR E 237 3.678 38.884 14.346 1.00 12.39 C ATOM 1264 C TYR E 237 2.522 39.538 13.664 1.00 14.62 C ATOM 1265 O TYR E 237 1.975 38.949 12.704 1.00 14.83 O ATOM 1266 CB TYR E 237 3.294 37.466 14.872 1.00 13.61 C ATOM 1267 CG TYR E 237 4.476 36.697 15.394 1.00 13.77 C ATOM 1268 CD1 TYR E 237 5.629 36.556 14.644 1.00 11.13 C ATOM 1269 CD2 TYR E 237 4.423 36.038 16.641 1.00 9.09 C ATOM 1270 CE1 TYR E 237 6.727 35.825 15.115 1.00 16.34 C ATOM 1271 CE2 TYR E 237 5.491 35.274 17.099 1.00 11.10 C ATOM 1272 CZ TYR E 237 6.633 35.160 16.354 1.00 19.09 C ATOM 1273 OH TYR E 237 7.703 34.457 16.792 1.00 11.55 O ATOM 1274 N GLY E 238 2.154 40.721 14.110 1.00 15.31 N ATOM 1275 CA GLY E 238 0.999 41.468 13.549 1.00 14.38 C ATOM 1276 C GLY E 238 -0.307 40.737 13.728 1.00 16.71 C ATOM 1277 O GLY E 238 -1.232 40.726 12.899 1.00 17.79 O ATOM 1278 N VAL E 239 -0.482 40.023 14.860 1.00 13.69 N ATOM 1279 CA VAL E 239 -1.660 39.254 15.198 1.00 10.97 C ATOM 1280 C VAL E 239 -2.384 39.881 16.422 1.00 10.40 C ATOM 1281 O VAL E 239 -1.781 40.699 17.111 1.00 14.16 O ATOM 1282 CB VAL E 239 -1.317 37.761 15.461 1.00 7.95 C ATOM 1283 CG1 VAL E 239 -0.802 37.144 14.126 1.00 12.37 C ATOM 1284 CG2 VAL E 239 -0.317 37.466 16.553 1.00 11.97 C ATOM 1285 N SER E 240 -3.630 39.462 16.525 1.00 11.80 N ATOM 1286 CA SER E 240 -4.506 39.952 17.605 1.00 13.49 C ATOM 1287 C SER E 240 -5.289 38.796 18.227 1.00 11.89 C ATOM 1288 O SER E 240 -5.610 37.771 17.641 1.00 12.86 O ATOM 1289 CB SER E 240 -5.497 40.939 16.976 1.00 24.24 C ATOM 1290 OG SER E 240 -4.689 41.959 16.358 1.00 31.47 O ATOM 1291 N VAL E 241 -5.641 39.015 19.498 1.00 17.02 N ATOM 1292 CA VAL E 241 -6.447 38.039 20.251 1.00 20.20 C ATOM 1293 C VAL E 241 -7.848 38.268 19.673 1.00 23.62 C ATOM 1294 O VAL E 241 -8.105 39.331 19.104 1.00 25.50 O ATOM 1295 CB VAL E 241 -6.384 38.197 21.785 1.00 22.24 C ATOM 1296 CG1 VAL E 241 -5.031 37.870 22.415 1.00 18.84 C ATOM 1297 CG2 VAL E 241 -6.933 39.538 22.208 1.00 23.34 C ATOM 1298 N TYR E 242 -8.657 37.254 19.749 1.00 26.66 N ATOM 1299 CA TYR E 242 -10.058 37.335 19.303 1.00 28.34 C ATOM 1300 C TYR E 242 -10.877 36.539 20.323 1.00 26.91 C ATOM 1301 O TYR E 242 -12.105 36.725 20.191 1.00 28.88 O ATOM 1302 CB TYR E 242 -10.231 36.883 17.852 1.00 23.27 C ATOM 1303 CG TYR E 242 -9.858 35.422 17.729 1.00 25.71 C ATOM 1304 CD1 TYR E 242 -8.544 35.035 17.390 1.00 23.13 C ATOM 1305 CD2 TYR E 242 -10.815 34.446 17.980 1.00 26.40 C ATOM 1306 CE1 TYR E 242 -8.251 33.688 17.255 1.00 21.39 C ATOM 1307 CE2 TYR E 242 -10.514 33.099 17.888 1.00 23.85 C ATOM 1308 CZ TYR E 242 -9.228 32.728 17.494 1.00 22.48 C ATOM 1309 OH TYR E 242 -8.946 31.387 17.410 1.00 21.89 O ATOM 1310 OXT TYR E 242 -10.317 35.858 21.204 1.00 29.02 O TER 1311 TYR E 242 ATOM 1312 N ASP I 7 25.100 14.110 33.198 1.00 41.61 N ATOM 1313 CA ASP I 7 25.863 15.369 33.122 1.00 40.76 C ATOM 1314 C ASP I 7 24.994 16.520 33.648 1.00 37.64 C ATOM 1315 O ASP I 7 24.229 17.136 32.891 1.00 39.51 O ATOM 1316 CB ASP I 7 26.448 15.691 31.744 1.00 43.59 C ATOM 1317 CG ASP I 7 27.315 16.950 31.799 1.00 49.89 C ATOM 1318 OD1 ASP I 7 26.961 17.932 32.473 1.00 52.41 O ATOM 1319 OD2 ASP I 7 28.399 16.939 31.166 1.00 52.25 O ATOM 1320 N CYS I 8 25.147 16.749 34.924 1.00 35.85 N ATOM 1321 CA CYS I 8 24.470 17.801 35.681 1.00 34.01 C ATOM 1322 C CYS I 8 25.616 18.684 36.195 1.00 38.94 C ATOM 1323 O CYS I 8 25.616 19.077 37.362 1.00 39.68 O ATOM 1324 CB CYS I 8 23.639 17.294 36.868 1.00 22.78 C ATOM 1325 SG CYS I 8 22.288 16.160 36.462 1.00 21.61 S ATOM 1326 N SER I 9 26.570 18.935 35.290 1.00 43.69 N ATOM 1327 CA SER I 9 27.749 19.736 35.729 1.00 47.65 C ATOM 1328 C SER I 9 27.390 21.219 35.812 1.00 47.83 C ATOM 1329 O SER I 9 27.879 21.933 36.705 1.00 47.59 O ATOM 1330 CB SER I 9 28.995 19.393 34.928 1.00 43.39 C ATOM 1331 OG SER I 9 28.911 19.823 33.585 1.00 46.33 O ATOM 1332 N GLU I 10 26.539 21.623 34.892 1.00 49.12 N ATOM 1333 CA GLU I 10 26.078 23.007 34.800 1.00 48.99 C ATOM 1334 C GLU I 10 24.986 23.351 35.812 1.00 46.85 C ATOM 1335 O GLU I 10 24.258 24.349 35.581 1.00 45.46 O ATOM 1336 CB GLU I 10 25.501 23.280 33.413 1.00 56.95 C ATOM 1337 CG GLU I 10 26.027 22.500 32.206 1.00 66.13 C ATOM 1338 CD GLU I 10 25.186 22.675 30.967 1.00 71.54 C ATOM 1339 OE1 GLU I 10 25.312 23.580 30.150 1.00 74.97 O ATOM 1340 OE2 GLU I 10 24.308 21.775 30.875 1.00 75.04 O ATOM 1341 N TYR I 11 24.870 22.555 36.880 1.00 41.50 N ATOM 1342 CA TYR I 11 23.812 22.822 37.872 1.00 34.92 C ATOM 1343 C TYR I 11 24.375 23.057 39.259 1.00 34.57 C ATOM 1344 O TYR I 11 25.545 22.708 39.502 1.00 33.64 O ATOM 1345 CB TYR I 11 22.813 21.650 37.956 1.00 33.49 C ATOM 1346 CG TYR I 11 21.993 21.563 36.681 1.00 26.15 C ATOM 1347 CD1 TYR I 11 20.666 22.015 36.653 1.00 27.71 C ATOM 1348 CD2 TYR I 11 22.566 21.077 35.509 1.00 23.81 C ATOM 1349 CE1 TYR I 11 19.926 21.950 35.477 1.00 26.48 C ATOM 1350 CE2 TYR I 11 21.826 20.990 34.334 1.00 25.85 C ATOM 1351 CZ TYR I 11 20.515 21.459 34.318 1.00 27.07 C ATOM 1352 OH TYR I 11 19.848 21.345 33.134 1.00 27.85 O ATOM 1353 N PRO I 12 23.565 23.596 40.164 1.00 31.74 N ATOM 1354 CA PRO I 12 22.178 23.972 39.984 1.00 31.43 C ATOM 1355 C PRO I 12 21.922 25.221 39.144 1.00 30.70 C ATOM 1356 O PRO I 12 22.825 26.055 38.956 1.00 29.52 O ATOM 1357 CB PRO I 12 21.680 24.169 41.419 1.00 31.51 C ATOM 1358 CG PRO I 12 22.917 24.632 42.160 1.00 32.68 C ATOM 1359 CD PRO I 12 24.049 23.825 41.538 1.00 32.58 C ATOM 1360 N LYS I 13 20.649 25.286 38.737 1.00 28.11 N ATOM 1361 CA LYS I 13 20.144 26.415 37.920 1.00 26.00 C ATOM 1362 C LYS I 13 19.006 27.058 38.697 1.00 25.49 C ATOM 1363 O LYS I 13 18.180 26.350 39.283 1.00 23.40 O ATOM 1364 CB LYS I 13 19.633 25.941 36.577 1.00 31.54 C ATOM 1365 CG LYS I 13 20.835 25.526 35.701 1.00 35.60 C ATOM 1366 CD LYS I 13 20.508 25.712 34.226 1.00 31.80 C ATOM 1367 CE LYS I 13 21.017 24.501 33.477 1.00 30.51 C ATOM 1368 NZ LYS I 13 20.599 24.529 32.066 1.00 38.74 N ATOM 1369 N PRO I 14 18.961 28.383 38.641 1.00 25.24 N ATOM 1370 CA PRO I 14 17.918 29.119 39.363 1.00 24.48 C ATOM 1371 C PRO I 14 16.538 28.890 38.781 1.00 20.51 C ATOM 1372 O PRO I 14 15.532 28.939 39.526 1.00 25.17 O ATOM 1373 CB PRO I 14 18.470 30.542 39.430 1.00 26.34 C ATOM 1374 CG PRO I 14 19.479 30.651 38.331 1.00 28.83 C ATOM 1375 CD PRO I 14 19.892 29.245 37.908 1.00 25.90 C ATOM 1376 N ALA I 15 16.446 28.503 37.518 1.00 15.33 N ATOM 1377 CA ALA I 15 15.153 28.290 36.860 1.00 10.93 C ATOM 1378 C ALA I 15 15.384 27.353 35.653 1.00 12.26 C ATOM 1379 O ALA I 15 16.506 27.265 35.147 1.00 11.98 O ATOM 1380 CB ALA I 15 14.379 29.501 36.338 1.00 18.53 C ATOM 1381 N CYS I 16 14.244 26.753 35.306 1.00 7.33 N ATOM 1382 CA CYS I 16 14.219 25.815 34.198 1.00 7.47 C ATOM 1383 C CYS I 16 13.101 26.213 33.238 1.00 4.73 C ATOM 1384 O CYS I 16 11.981 26.557 33.708 1.00 6.80 O ATOM 1385 CB CYS I 16 13.805 24.381 34.665 1.00 10.04 C ATOM 1386 SG CYS I 16 15.088 23.683 35.776 1.00 10.27 S ATOM 1387 N THR I 17 13.351 25.962 31.923 1.00 4.73 N ATOM 1388 CA THR I 17 12.225 26.077 30.983 1.00 4.32 C ATOM 1389 C THR I 17 11.260 24.916 31.289 1.00 7.59 C ATOM 1390 O THR I 17 11.698 23.923 31.927 1.00 8.04 O ATOM 1391 CB THR I 17 12.707 26.028 29.464 1.00 5.15 C ATOM 1392 OG1 THR I 17 13.478 24.839 29.253 1.00 9.07 O ATOM 1393 CG2 THR I 17 13.483 27.320 29.074 1.00 6.44 C ATOM 1394 N LEU I 18 10.009 24.959 30.923 1.00 4.93 N ATOM 1395 CA LEU I 18 9.011 23.923 31.273 1.00 3.59 C ATOM 1396 C LEU I 18 8.358 23.106 30.217 1.00 5.92 C ATOM 1397 O LEU I 18 7.135 22.828 30.321 1.00 5.75 O ATOM 1398 CB LEU I 18 7.982 24.681 32.214 1.00 6.82 C ATOM 1399 CG LEU I 18 8.643 25.341 33.433 1.00 7.44 C ATOM 1400 CD1 LEU I 18 7.631 26.290 34.059 1.00 11.03 C ATOM 1401 CD2 LEU I 18 9.120 24.300 34.453 1.00 15.31 C ATOM 1402 N GLU I 19 9.156 22.593 29.253 1.00 3.98 N ATOM 1403 CA GLU I 19 8.638 21.655 28.233 1.00 5.11 C ATOM 1404 C GLU I 19 8.677 20.292 28.942 1.00 7.44 C ATOM 1405 O GLU I 19 9.475 20.102 29.907 1.00 7.80 O ATOM 1406 CB GLU I 19 9.610 21.563 27.053 1.00 10.83 C ATOM 1407 CG GLU I 19 11.056 21.077 27.225 1.00 12.27 C ATOM 1408 CD GLU I 19 12.033 21.792 28.089 1.00 19.20 C ATOM 1409 OE1 GLU I 19 11.964 22.882 28.643 1.00 13.20 O ATOM 1410 OE2 GLU I 19 13.064 21.077 28.305 1.00 24.06 O ATOM 1411 N TYR I 20 7.822 19.382 28.548 1.00 4.80 N ATOM 1412 CA TYR I 20 7.767 18.041 29.149 1.00 8.70 C ATOM 1413 C TYR I 20 8.516 17.016 28.297 1.00 9.54 C ATOM 1414 O TYR I 20 7.992 16.809 27.205 1.00 8.15 O ATOM 1415 CB TYR I 20 6.323 17.626 29.397 1.00 9.12 C ATOM 1416 CG TYR I 20 6.101 16.296 30.078 1.00 5.79 C ATOM 1417 CD1 TYR I 20 5.629 15.189 29.381 1.00 7.16 C ATOM 1418 CD2 TYR I 20 6.253 16.220 31.485 1.00 10.54 C ATOM 1419 CE1 TYR I 20 5.382 13.984 30.050 1.00 12.30 C ATOM 1420 CE2 TYR I 20 6.011 15.015 32.162 1.00 12.76 C ATOM 1421 CZ TYR I 20 5.559 13.914 31.437 1.00 12.07 C ATOM 1422 OH TYR I 20 5.346 12.752 32.126 1.00 14.99 O ATOM 1423 N ARG I 21 9.573 16.487 28.839 1.00 4.93 N ATOM 1424 CA ARG I 21 10.330 15.396 28.093 1.00 9.17 C ATOM 1425 C ARG I 21 10.859 14.579 29.289 1.00 3.64 C ATOM 1426 O ARG I 21 11.981 14.851 29.731 1.00 9.04 O ATOM 1427 CB ARG I 21 11.495 16.089 27.372 1.00 9.29 C ATOM 1428 CG ARG I 21 11.086 16.918 26.173 1.00 24.58 C ATOM 1429 CD ARG I 21 12.174 17.904 25.874 1.00 34.11 C ATOM 1430 NE ARG I 21 12.962 17.506 24.730 1.00 41.71 N ATOM 1431 CZ ARG I 21 13.376 16.296 24.348 1.00 50.99 C ATOM 1432 NH1 ARG I 21 14.124 16.160 23.228 1.00 49.02 N ATOM 1433 NH2 ARG I 21 13.057 15.217 25.081 1.00 50.18 N ATOM 1434 N PRO I 22 10.058 13.559 29.628 1.00 5.83 N ATOM 1435 CA PRO I 22 10.345 12.899 30.947 1.00 7.25 C ATOM 1436 C PRO I 22 11.508 12.016 31.138 1.00 10.13 C ATOM 1437 O PRO I 22 11.949 11.411 30.130 1.00 9.44 O ATOM 1438 CB PRO I 22 8.990 12.262 31.277 1.00 8.10 C ATOM 1439 CG PRO I 22 8.292 12.060 29.938 1.00 9.10 C ATOM 1440 CD PRO I 22 8.730 13.265 29.122 1.00 9.95 C ATOM 1441 N LEU I 23 12.017 11.929 32.361 1.00 8.59 N ATOM 1442 CA LEU I 23 13.118 11.008 32.720 1.00 8.28 C ATOM 1443 C LEU I 23 12.687 10.255 33.987 1.00 10.69 C ATOM 1444 O LEU I 23 11.955 10.909 34.720 1.00 10.00 O ATOM 1445 CB LEU I 23 14.372 11.825 33.098 1.00 11.21 C ATOM 1446 CG LEU I 23 14.969 12.736 32.062 1.00 18.03 C ATOM 1447 CD1 LEU I 23 16.291 13.330 32.513 1.00 18.98 C ATOM 1448 CD2 LEU I 23 15.186 11.798 30.863 1.00 25.19 C ATOM 1449 N CYS I 24 13.219 9.072 34.194 1.00 6.90 N ATOM 1450 CA CYS I 24 12.739 8.303 35.378 1.00 5.95 C ATOM 1451 C CYS I 24 13.885 8.194 36.362 1.00 9.15 C ATOM 1452 O CYS I 24 14.947 7.671 36.003 1.00 10.84 O ATOM 1453 CB CYS I 24 12.290 6.913 34.884 1.00 9.96 C ATOM 1454 SG CYS I 24 11.809 5.975 36.378 1.00 10.57 S ATOM 1455 N GLY I 25 13.691 8.745 37.562 1.00 6.36 N ATOM 1456 CA GLY I 25 14.747 8.756 38.594 1.00 7.00 C ATOM 1457 C GLY I 25 14.823 7.420 39.351 1.00 10.04 C ATOM 1458 O GLY I 25 13.836 6.679 39.307 1.00 8.28 O ATOM 1459 N SER I 26 15.952 7.295 40.016 1.00 8.11 N ATOM 1460 CA SER I 26 16.212 6.063 40.841 1.00 9.17 C ATOM 1461 C SER I 26 15.265 6.063 42.049 1.00 10.42 C ATOM 1462 O SER I 26 15.147 5.016 42.730 1.00 10.18 O ATOM 1463 CB SER I 26 17.665 6.057 41.244 1.00 10.44 C ATOM 1464 OG SER I 26 18.027 7.169 42.025 1.00 11.10 O ATOM 1465 N ASP I 27 14.610 7.169 42.280 1.00 9.05 N ATOM 1466 CA ASP I 27 13.600 7.327 43.356 1.00 9.19 C ATOM 1467 C ASP I 27 12.232 6.957 42.842 1.00 11.55 C ATOM 1468 O ASP I 27 11.244 7.088 43.579 1.00 10.71 O ATOM 1469 CB ASP I 27 13.757 8.712 44.001 1.00 6.74 C ATOM 1470 CG ASP I 27 13.413 9.825 42.985 1.00 12.86 C ATOM 1471 OD1 ASP I 27 13.238 9.541 41.790 1.00 7.50 O ATOM 1472 OD2 ASP I 27 13.444 11.002 43.368 1.00 9.59 O ATOM 1473 N ASN I 28 12.120 6.477 41.598 1.00 8.60 N ATOM 1474 CA ASN I 28 10.919 6.068 40.957 1.00 9.08 C ATOM 1475 C ASN I 28 9.982 7.295 40.694 1.00 7.84 C ATOM 1476 O ASN I 28 8.802 7.022 40.427 1.00 9.63 O ATOM 1477 CB ASN I 28 10.076 5.010 41.686 1.00 9.63 C ATOM 1478 CG ASN I 28 10.873 3.784 42.061 1.00 18.39 C ATOM 1479 OD1 ASN I 28 11.374 3.129 41.156 1.00 15.28 O ATOM 1480 ND2 ASN I 28 11.000 3.467 43.360 1.00 20.71 N ATOM 1481 N LYS I 29 10.571 8.456 40.686 1.00 8.75 N ATOM 1482 CA LYS I 29 9.745 9.645 40.379 1.00 7.64 C ATOM 1483 C LYS I 29 10.007 10.032 38.904 1.00 5.89 C ATOM 1484 O LYS I 29 11.198 9.983 38.526 1.00 8.71 O ATOM 1485 CB LYS I 29 10.148 10.844 41.256 1.00 8.02 C ATOM 1486 CG LYS I 29 9.444 12.163 40.877 1.00 10.57 C ATOM 1487 CD LYS I 29 9.683 13.243 41.925 1.00 14.51 C ATOM 1488 CE LYS I 29 8.841 14.464 41.582 1.00 21.51 C ATOM 1489 NZ LYS I 29 9.216 15.522 42.606 1.00 30.38 N ATOM 1490 N THR I 30 8.925 10.321 38.211 1.00 7.37 N ATOM 1491 CA THR I 30 9.119 10.888 36.840 1.00 6.73 C ATOM 1492 C THR I 30 9.511 12.371 36.984 1.00 8.34 C ATOM 1493 O THR I 30 8.714 13.112 37.589 1.00 8.60 O ATOM 1494 CB THR I 30 7.863 10.740 35.924 1.00 11.47 C ATOM 1495 OG1 THR I 30 7.687 9.296 35.800 1.00 10.97 O ATOM 1496 CG2 THR I 30 8.117 11.476 34.553 1.00 6.73 C ATOM 1497 N TYR I 31 10.639 12.747 36.426 1.00 6.84 N ATOM 1498 CA TYR I 31 11.149 14.126 36.366 1.00 4.52 C ATOM 1499 C TYR I 31 10.708 14.688 34.971 1.00 7.69 C ATOM 1500 O TYR I 31 10.914 14.012 33.995 1.00 9.27 O ATOM 1501 CB TYR I 31 12.634 14.290 36.621 1.00 5.12 C ATOM 1502 CG TYR I 31 12.858 14.033 38.135 1.00 5.93 C ATOM 1503 CD1 TYR I 31 12.765 15.129 39.024 1.00 7.19 C ATOM 1504 CD2 TYR I 31 13.126 12.763 38.582 1.00 7.90 C ATOM 1505 CE1 TYR I 31 12.974 14.851 40.379 1.00 8.84 C ATOM 1506 CE2 TYR I 31 13.305 12.507 39.941 1.00 7.97 C ATOM 1507 CZ TYR I 31 13.201 13.565 40.833 1.00 10.80 C ATOM 1508 OH TYR I 31 13.386 13.254 42.156 1.00 11.70 O ATOM 1509 N GLY I 32 10.099 15.860 35.031 1.00 4.78 N ATOM 1510 CA GLY I 32 9.495 16.460 33.816 1.00 7.46 C ATOM 1511 C GLY I 32 10.447 16.809 32.712 1.00 5.53 C ATOM 1512 O GLY I 32 9.990 16.830 31.509 1.00 9.38 O ATOM 1513 N ASN I 33 11.674 17.136 32.983 1.00 6.54 N ATOM 1514 CA ASN I 33 12.696 17.425 31.991 1.00 9.42 C ATOM 1515 C ASN I 33 14.047 17.316 32.624 1.00 9.47 C ATOM 1516 O ASN I 33 14.146 17.163 33.852 1.00 10.69 O ATOM 1517 CB ASN I 33 12.427 18.755 31.214 1.00 8.26 C ATOM 1518 CG ASN I 33 12.468 19.976 32.106 1.00 11.52 C ATOM 1519 OD1 ASN I 33 13.145 20.052 33.150 1.00 9.00 O ATOM 1520 ND2 ASN I 33 11.723 21.007 31.712 1.00 6.41 N ATOM 1521 N LYS I 34 15.109 17.403 31.827 1.00 7.75 N ATOM 1522 CA LYS I 34 16.462 17.234 32.369 1.00 10.89 C ATOM 1523 C LYS I 34 16.832 18.302 33.369 1.00 10.38 C ATOM 1524 O LYS I 34 17.574 17.997 34.306 1.00 10.75 O ATOM 1525 CB LYS I 34 17.475 17.141 31.230 1.00 16.16 C ATOM 1526 CG LYS I 34 18.857 16.787 31.807 1.00 30.18 C ATOM 1527 CD LYS I 34 19.677 15.980 30.803 1.00 42.77 C ATOM 1528 CE LYS I 34 21.170 16.029 31.134 1.00 48.50 C ATOM 1529 NZ LYS I 34 21.711 17.386 30.799 1.00 54.07 N ATOM 1530 N CYS I 35 16.356 19.551 33.126 1.00 7.32 N ATOM 1531 CA CYS I 35 16.702 20.636 34.115 1.00 10.19 C ATOM 1532 C CYS I 35 16.049 20.320 35.469 1.00 10.35 C ATOM 1533 O CYS I 35 16.744 20.538 36.490 1.00 9.03 O ATOM 1534 CB CYS I 35 16.292 21.999 33.557 1.00 13.47 C ATOM 1535 SG CYS I 35 16.652 23.449 34.617 1.00 12.26 S ATOM 1536 N ASN I 36 14.790 19.823 35.450 1.00 8.75 N ATOM 1537 CA ASN I 36 14.196 19.480 36.757 1.00 8.06 C ATOM 1538 C ASN I 36 14.966 18.341 37.422 1.00 8.12 C ATOM 1539 O ASN I 36 15.228 18.357 38.649 1.00 8.46 O ATOM 1540 CB ASN I 36 12.695 19.202 36.609 1.00 10.71 C ATOM 1541 CG ASN I 36 11.880 20.472 36.705 1.00 24.31 C ATOM 1542 OD1 ASN I 36 12.003 21.426 35.908 1.00 27.49 O ATOM 1543 ND2 ASN I 36 10.962 20.489 37.649 1.00 17.04 N ATOM 1544 N PHE I 37 15.276 17.299 36.617 1.00 7.69 N ATOM 1545 CA PHE I 37 16.066 16.160 37.143 1.00 7.85 C ATOM 1546 C PHE I 37 17.407 16.640 37.713 1.00 9.36 C ATOM 1547 O PHE I 37 17.763 16.274 38.853 1.00 12.19 O ATOM 1548 CB PHE I 37 16.281 15.146 36.011 1.00 8.91 C ATOM 1549 CG PHE I 37 17.158 13.984 36.406 1.00 8.98 C ATOM 1550 CD1 PHE I 37 16.607 13.030 37.287 1.00 12.59 C ATOM 1551 CD2 PHE I 37 18.483 13.952 36.023 1.00 8.85 C ATOM 1552 CE1 PHE I 37 17.450 11.967 37.693 1.00 12.27 C ATOM 1553 CE2 PHE I 37 19.331 12.910 36.454 1.00 14.69 C ATOM 1554 CZ PHE I 37 18.777 11.934 37.283 1.00 14.71 C ATOM 1555 N CYS I 38 18.209 17.414 36.960 1.00 8.52 N ATOM 1556 CA CYS I 38 19.509 17.839 37.498 1.00 14.24 C ATOM 1557 C CYS I 38 19.415 18.662 38.761 1.00 14.45 C ATOM 1558 O CYS I 38 20.282 18.591 39.670 1.00 14.71 O ATOM 1559 CB CYS I 38 20.277 18.510 36.358 1.00 12.76 C ATOM 1560 SG CYS I 38 21.108 17.337 35.278 1.00 18.35 S ATOM 1561 N ASN I 39 18.407 19.496 38.885 1.00 13.01 N ATOM 1562 CA ASN I 39 18.161 20.303 40.088 1.00 17.25 C ATOM 1563 C ASN I 39 17.926 19.300 41.240 1.00 14.69 C ATOM 1564 O ASN I 39 18.517 19.605 42.284 1.00 13.34 O ATOM 1565 CB ASN I 39 17.044 21.334 39.968 1.00 17.10 C ATOM 1566 CG ASN I 39 17.573 22.642 39.355 1.00 17.38 C ATOM 1567 OD1 ASN I 39 18.778 22.849 39.243 1.00 20.42 O ATOM 1568 ND2 ASN I 39 16.660 23.525 38.952 1.00 19.69 N ATOM 1569 N ALA I 40 17.148 18.264 41.072 1.00 12.48 N ATOM 1570 CA ALA I 40 16.898 17.261 42.112 1.00 10.83 C ATOM 1571 C ALA I 40 18.171 16.487 42.447 1.00 13.08 C ATOM 1572 O ALA I 40 18.374 16.171 43.611 1.00 14.67 O ATOM 1573 CB ALA I 40 15.805 16.291 41.642 1.00 14.13 C ATOM 1574 N VAL I 41 19.024 16.182 41.499 1.00 11.70 N ATOM 1575 CA VAL I 41 20.328 15.505 41.754 1.00 12.14 C ATOM 1576 C VAL I 41 21.147 16.411 42.682 1.00 15.55 C ATOM 1577 O VAL I 41 21.647 15.914 43.686 1.00 15.90 O ATOM 1578 CB VAL I 41 21.131 15.298 40.455 1.00 11.38 C ATOM 1579 CG1 VAL I 41 22.566 14.786 40.686 1.00 14.27 C ATOM 1580 CG2 VAL I 41 20.439 14.306 39.542 1.00 9.58 C ATOM 1581 N VAL I 42 21.197 17.703 42.331 1.00 15.79 N ATOM 1582 CA VAL I 42 21.970 18.651 43.188 1.00 20.03 C ATOM 1583 C VAL I 42 21.445 18.651 44.615 1.00 21.06 C ATOM 1584 O VAL I 42 22.199 18.548 45.611 1.00 19.98 O ATOM 1585 CB VAL I 42 21.934 20.058 42.539 1.00 24.43 C ATOM 1586 CG1 VAL I 42 22.330 21.137 43.543 1.00 29.30 C ATOM 1587 CG2 VAL I 42 22.781 20.096 41.283 1.00 24.55 C ATOM 1588 N GLU I 43 20.149 18.826 44.726 1.00 18.29 N ATOM 1589 CA GLU I 43 19.430 18.809 45.982 1.00 20.63 C ATOM 1590 C GLU I 43 19.710 17.539 46.787 1.00 20.19 C ATOM 1591 O GLU I 43 19.652 17.610 48.018 1.00 21.80 O ATOM 1592 CB GLU I 43 17.902 18.913 45.850 1.00 19.81 C ATOM 1593 CG GLU I 43 17.164 19.404 47.089 1.00 31.50 C ATOM 1594 CD GLU I 43 15.748 19.862 46.922 1.00 33.91 C ATOM 1595 OE1 GLU I 43 15.011 20.047 47.882 1.00 30.63 O ATOM 1596 OE2 GLU I 43 15.449 19.949 45.703 1.00 41.05 O ATOM 1597 N SER I 44 19.939 16.427 46.109 1.00 17.17 N ATOM 1598 CA SER I 44 20.175 15.162 46.799 1.00 13.65 C ATOM 1599 C SER I 44 21.638 14.998 47.141 1.00 15.70 C ATOM 1600 O SER I 44 21.950 13.930 47.679 1.00 15.95 O ATOM 1601 CB SER I 44 19.697 13.957 45.966 1.00 13.35 C ATOM 1602 OG SER I 44 20.689 13.723 44.954 1.00 15.18 O ATOM 1603 N ASN I 45 22.472 15.947 46.779 1.00 13.62 N ATOM 1604 CA ASN I 45 23.914 15.893 47.038 1.00 17.33 C ATOM 1605 C ASN I 45 24.537 14.682 46.328 1.00 17.69 C ATOM 1606 O ASN I 45 25.415 13.957 46.850 1.00 15.41 O ATOM 1607 CB ASN I 45 24.138 15.898 48.560 1.00 17.85 C ATOM 1608 CG ASN I 45 25.597 16.051 48.911 1.00 25.81 C ATOM 1609 OD1 ASN I 45 26.317 16.841 48.289 1.00 27.74 O ATOM 1610 ND2 ASN I 45 25.982 15.287 49.943 1.00 27.23 N ATOM 1611 N GLY I 46 24.001 14.470 45.129 1.00 14.46 N ATOM 1612 CA GLY I 46 24.470 13.434 44.224 1.00 16.45 C ATOM 1613 C GLY I 46 23.990 12.022 44.483 1.00 15.93 C ATOM 1614 O GLY I 46 24.558 11.106 43.890 1.00 19.57 O ATOM 1615 N THR I 47 22.964 11.858 45.288 1.00 8.77 N ATOM 1616 CA THR I 47 22.439 10.511 45.611 1.00 12.83 C ATOM 1617 C THR I 47 21.492 9.972 44.571 1.00 16.78 C ATOM 1618 O THR I 47 21.402 8.750 44.392 1.00 20.88 O ATOM 1619 CB THR I 47 21.953 10.904 47.066 1.00 16.62 C ATOM 1620 OG1 THR I 47 22.909 10.212 47.926 1.00 22.68 O ATOM 1621 CG2 THR I 47 20.483 10.909 47.269 1.00 16.77 C ATOM 1622 N LEU I 48 20.742 10.828 43.917 1.00 12.44 N ATOM 1623 CA LEU I 48 19.727 10.484 42.901 1.00 9.93 C ATOM 1624 C LEU I 48 20.385 10.184 41.554 1.00 10.92 C ATOM 1625 O LEU I 48 21.324 10.937 41.204 1.00 12.36 O ATOM 1626 CB LEU I 48 18.792 11.716 42.790 1.00 8.79 C ATOM 1627 CG LEU I 48 17.675 11.586 41.770 1.00 14.95 C ATOM 1628 CD1 LEU I 48 16.685 10.462 42.112 1.00 19.51 C ATOM 1629 CD2 LEU I 48 16.917 12.932 41.746 1.00 14.56 C ATOM 1630 N THR I 49 19.915 9.176 40.877 1.00 12.56 N ATOM 1631 CA THR I 49 20.514 8.778 39.594 1.00 11.72 C ATOM 1632 C THR I 49 19.405 8.521 38.602 1.00 10.52 C ATOM 1633 O THR I 49 18.215 8.472 38.960 1.00 9.46 O ATOM 1634 CB THR I 49 21.484 7.546 39.717 1.00 12.87 C ATOM 1635 OG1 THR I 49 20.687 6.395 40.120 1.00 16.10 O ATOM 1636 CG2 THR I 49 22.661 7.802 40.662 1.00 16.76 C ATOM 1637 N LEU I 50 19.848 8.407 37.362 1.00 9.05 N ATOM 1638 CA LEU I 50 18.832 8.145 36.298 1.00 9.94 C ATOM 1639 C LEU I 50 18.579 6.651 36.135 1.00 12.23 C ATOM 1640 O LEU I 50 19.570 5.894 35.920 1.00 12.92 O ATOM 1641 CB LEU I 50 19.413 8.761 34.999 1.00 13.55 C ATOM 1642 CG LEU I 50 18.363 8.603 33.868 1.00 13.32 C ATOM 1643 CD1 LEU I 50 17.207 9.546 34.119 1.00 19.19 C ATOM 1644 CD2 LEU I 50 19.139 8.865 32.584 1.00 18.36 C ATOM 1645 N SER I 51 17.380 6.215 36.211 1.00 8.78 N ATOM 1646 CA SER I 51 16.949 4.809 35.984 1.00 8.04 C ATOM 1647 C SER I 51 16.834 4.531 34.477 1.00 11.25 C ATOM 1648 O SER I 51 17.480 3.604 33.923 1.00 11.94 O ATOM 1649 CB SER I 51 15.644 4.580 36.713 1.00 15.55 C ATOM 1650 OG SER I 51 15.221 3.260 36.366 1.00 24.31 O ATOM 1651 N HIS I 52 16.075 5.376 33.784 1.00 9.07 N ATOM 1652 CA HIS I 52 15.969 5.261 32.325 1.00 11.69 C ATOM 1653 C HIS I 52 15.292 6.526 31.768 1.00 13.08 C ATOM 1654 O HIS I 52 14.699 7.306 32.537 1.00 10.03 O ATOM 1655 CB HIS I 52 15.116 4.089 31.823 1.00 11.61 C ATOM 1656 CG HIS I 52 13.782 3.936 32.449 1.00 7.44 C ATOM 1657 ND1 HIS I 52 12.624 4.612 32.007 1.00 10.00 N ATOM 1658 CD2 HIS I 52 13.433 3.288 33.585 1.00 9.74 C ATOM 1659 CE1 HIS I 52 11.657 4.285 32.828 1.00 10.50 C ATOM 1660 NE2 HIS I 52 12.093 3.473 33.768 1.00 13.47 N ATOM 1661 N PHE I 53 15.378 6.608 30.421 1.00 8.43 N ATOM 1662 CA PHE I 53 14.619 7.725 29.783 1.00 6.85 C ATOM 1663 C PHE I 53 13.153 7.393 29.664 1.00 11.45 C ATOM 1664 O PHE I 53 12.698 6.215 29.504 1.00 14.04 O ATOM 1665 CB PHE I 53 15.284 8.140 28.472 1.00 7.46 C ATOM 1666 CG PHE I 53 16.736 8.456 28.592 1.00 8.72 C ATOM 1667 CD1 PHE I 53 17.716 7.447 28.436 1.00 8.88 C ATOM 1668 CD2 PHE I 53 17.129 9.759 28.910 1.00 14.65 C ATOM 1669 CE1 PHE I 53 19.060 7.791 28.516 1.00 12.66 C ATOM 1670 CE2 PHE I 53 18.487 10.075 29.046 1.00 12.53 C ATOM 1671 CZ PHE I 53 19.451 9.083 28.839 1.00 15.10 C ATOM 1672 N GLY I 54 12.325 8.445 29.660 1.00 11.29 N ATOM 1673 CA GLY I 54 10.876 8.380 29.608 1.00 10.50 C ATOM 1674 C GLY I 54 10.237 8.342 31.010 1.00 9.88 C ATOM 1675 O GLY I 54 10.935 8.423 32.035 1.00 13.17 O ATOM 1676 N LYS I 55 8.911 8.222 31.030 1.00 9.05 N ATOM 1677 CA LYS I 55 8.212 8.118 32.337 1.00 10.85 C ATOM 1678 C LYS I 55 8.626 6.859 33.098 1.00 13.46 C ATOM 1679 O LYS I 55 8.933 5.790 32.525 1.00 13.82 O ATOM 1680 CB LYS I 55 6.702 7.944 32.078 1.00 16.04 C ATOM 1681 CG LYS I 55 6.051 9.307 31.871 1.00 19.97 C ATOM 1682 CD LYS I 55 4.615 9.061 31.373 1.00 28.17 C ATOM 1683 CE LYS I 55 4.089 10.326 30.700 1.00 35.77 C ATOM 1684 NZ LYS I 55 2.873 9.934 29.915 1.00 42.55 N ATOM 1685 N CYS I 56 8.476 6.902 34.414 1.00 11.33 N ATOM 1686 CA CYS I 56 8.698 5.736 35.282 1.00 11.44 C ATOM 1687 C CYS I 56 7.483 4.781 35.167 1.00 16.54 C ATOM 1688 O CYS I 56 6.365 5.234 34.840 1.00 20.62 O ATOM 1689 CB CYS I 56 8.785 6.112 36.757 1.00 11.71 C ATOM 1690 SG CYS I 56 10.261 6.989 37.199 1.00 10.45 S ATOM 1691 OXT CYS I 56 7.733 3.598 35.450 1.00 23.90 O TER 1692 CYS I 56 HETATM 1693 O HOH E 243 -12.591 35.911 22.839 1.00 5.57 O HETATM 1694 O HOH E 244 -7.974 36.046 35.939 1.00 9.82 O HETATM 1695 O HOH E 245 1.095 27.214 31.984 1.00 9.85 O HETATM 1696 O HOH E 246 3.896 19.560 42.723 1.00 11.99 O HETATM 1697 O HOH E 247 -4.968 43.235 40.022 0.94 10.64 O HETATM 1698 O HOH E 248 -7.031 31.952 23.332 0.80 8.48 O HETATM 1699 O HOH E 249 15.929 41.928 31.758 1.00 14.17 O HETATM 1700 O HOH E 250 -0.688 46.226 39.513 1.00 14.39 O HETATM 1701 O HOH E 251 13.222 40.188 25.599 0.94 12.93 O HETATM 1702 O HOH E 252 -1.446 21.452 40.243 0.82 10.15 O HETATM 1703 O HOH E 253 1.926 41.819 27.988 0.89 12.56 O HETATM 1704 O HOH E 254 8.602 42.566 32.083 0.93 14.29 O HETATM 1705 O HOH E 255 -4.786 19.114 23.186 0.97 15.55 O HETATM 1706 O HOH E 256 11.516 24.103 37.381 1.00 17.17 O HETATM 1707 O HOH E 257 22.956 40.814 28.561 1.00 17.25 O HETATM 1708 O HOH E 258 4.677 17.502 37.607 0.87 13.53 O HETATM 1709 O HOH E 259 5.894 17.488 35.036 0.84 13.94 O HETATM 1710 O HOH E 260 9.911 45.395 38.945 1.00 19.84 O HETATM 1711 O HOH E 261 3.562 43.107 30.048 1.00 20.17 O HETATM 1712 O HOH E 262 7.455 18.685 15.541 0.98 19.90 O HETATM 1713 O HOH E 263 9.916 35.128 15.629 0.89 16.75 O HETATM 1714 O HOH E 264 0.533 9.670 13.651 0.86 16.24 O HETATM 1715 O HOH E 265 -7.940 29.015 33.586 1.00 23.95 O HETATM 1716 O HOH E 266 -7.800 34.365 22.094 0.97 22.54 O HETATM 1717 O HOH E 267 -3.160 37.892 43.838 0.95 21.86 O HETATM 1718 O HOH E 268 2.045 13.279 27.858 1.00 24.27 O HETATM 1719 O HOH E 269 10.783 38.550 16.997 0.88 19.52 O HETATM 1720 O HOH E 270 -7.157 29.814 40.437 0.96 24.10 O HETATM 1721 O HOH E 271 3.839 29.514 44.385 0.82 18.15 O HETATM 1722 O HOH E 272 20.172 35.537 25.216 1.00 27.03 O HETATM 1723 O HOH E 273 -5.280 44.951 37.631 0.94 24.08 O HETATM 1724 O HOH E 274 6.731 26.885 39.873 1.00 27.81 O HETATM 1725 O HOH E 275 -3.730 10.132 21.970 0.92 23.60 O HETATM 1726 O HOH E 276 6.129 16.503 10.602 0.95 25.59 O HETATM 1727 O HOH E 277 13.889 29.942 18.298 0.86 21.35 O HETATM 1728 O HOH E 278 4.301 48.185 37.523 0.70 14.22 O HETATM 1729 O HOH E 279 -0.765 33.779 45.667 0.84 21.23 O HETATM 1730 O HOH E 280 -15.873 33.764 30.197 0.91 25.04 O HETATM 1731 O HOH E 281 -2.118 47.872 29.201 0.76 17.63 O HETATM 1732 O HOH E 282 -10.492 43.000 28.156 1.00 31.01 O HETATM 1733 O HOH E 283 8.308 36.397 42.949 0.93 27.34 O HETATM 1734 O HOH E 284 -1.700 41.528 44.291 0.99 31.50 O HETATM 1735 O HOH E 285 7.668 33.741 44.187 0.90 26.14 O HETATM 1736 O HOH E 286 -8.192 24.086 34.318 1.00 33.25 O HETATM 1737 O HOH E 287 9.219 25.236 46.576 1.00 33.93 O HETATM 1738 O HOH E 288 3.118 41.612 44.017 0.65 14.33 O HETATM 1739 O HOH E 289 8.257 16.134 13.193 1.00 34.31 O HETATM 1740 O HOH E 290 0.827 38.875 10.242 0.82 23.43 O HETATM 1741 O HOH E 291 7.816 43.120 19.695 0.56 11.06 O HETATM 1742 O HOH E 292 -1.672 16.630 34.329 0.62 13.70 O HETATM 1743 O HOH E 293 -4.917 19.364 27.420 0.62 13.60 O HETATM 1744 O HOH E 294 11.357 38.917 26.300 0.84 25.84 O HETATM 1745 O HOH E 295 9.311 21.076 21.270 0.67 17.11 O HETATM 1746 O HOH E 296 -0.022 20.290 8.492 0.85 27.71 O HETATM 1747 O HOH E 297 -4.717 41.812 20.120 0.75 21.75 O HETATM 1748 O HOH E 298 9.009 24.404 38.120 0.71 19.77 O HETATM 1749 O HOH E 299 9.669 19.899 23.607 0.93 33.90 O HETATM 1750 O HOH E 300 -11.406 41.398 33.101 0.75 22.13 O HETATM 1751 O HOH E 301 10.027 41.283 20.398 0.66 17.06 O HETATM 1752 O HOH E 302 -10.174 20.828 20.659 0.83 27.50 O HETATM 1753 O HOH E 303 -9.147 18.100 10.108 1.00 40.68 O HETATM 1754 O HOH E 304 -4.924 21.959 39.072 0.75 23.76 O HETATM 1755 O HOH E 305 -5.398 21.744 31.986 0.91 34.31 O HETATM 1756 O HOH E 306 7.110 31.900 26.913 0.69 20.20 O HETATM 1757 O HOH E 307 17.732 29.475 19.693 0.61 15.67 O HETATM 1758 O HOH E 308 -5.631 46.633 31.867 0.86 31.32 O HETATM 1759 O HOH E 309 -7.368 23.671 36.550 0.63 16.66 O HETATM 1760 O HOH E 310 10.731 19.134 14.074 0.79 26.90 O HETATM 1761 O HOH E 311 4.742 45.945 31.578 0.64 17.58 O HETATM 1762 O HOH E 312 0.291 36.779 8.789 0.83 30.33 O HETATM 1763 O HOH E 313 1.418 15.405 33.187 0.69 21.01 O HETATM 1764 O HOH E 314 3.802 28.208 8.426 1.00 44.84 O HETATM 1765 O HOH E 315 0.258 29.443 42.095 0.60 16.55 O HETATM 1766 O HOH E 316 8.983 44.702 41.807 0.77 27.17 O HETATM 1767 O HOH E 317 0.829 32.062 44.463 0.76 26.44 O HETATM 1768 O HOH E 318 -6.402 45.770 27.680 0.93 40.98 O HETATM 1769 O HOH E 319 4.849 41.976 11.602 1.00 47.36 O HETATM 1770 O HOH E 320 -9.748 17.702 14.127 0.88 36.38 O HETATM 1771 O HOH E 321 8.018 17.322 11.214 0.79 30.86 O HETATM 1772 O HOH E 322 -4.187 29.237 9.479 0.64 21.09 O HETATM 1773 O HOH E 323 -11.498 41.609 21.364 0.67 23.55 O HETATM 1774 O HOH E 324 -5.204 21.541 29.727 0.64 22.06 O HETATM 1775 O HOH E 325 13.406 42.482 37.995 0.63 22.06 O HETATM 1776 O HOH E 326 -10.173 23.789 25.350 0.68 26.20 O HETATM 1777 O HOH E 327 16.843 34.708 19.627 0.69 27.38 O HETATM 1778 O HOH E 328 16.765 40.332 36.645 0.45 11.61 O HETATM 1779 O HOH E 329 -0.622 43.300 16.750 0.63 23.48 O HETATM 1780 O HOH E 330 9.824 42.483 27.757 0.55 18.05 O HETATM 1781 O HOH E 331 -5.903 11.298 11.954 0.68 27.27 O HETATM 1782 O HOH E 332 13.645 24.476 41.399 0.51 15.52 O HETATM 1783 O HOH E 333 6.215 31.658 45.731 0.50 16.08 O HETATM 1784 O HOH E 334 18.316 33.219 36.392 0.60 22.90 O HETATM 1785 O HOH E 335 24.007 31.285 30.107 0.61 23.72 O HETATM 1786 O HOH E 336 -9.498 22.125 28.007 0.75 37.84 O HETATM 1787 O HOH E 337 -3.562 13.067 24.205 0.56 21.07 O HETATM 1788 O HOH E 338 2.525 32.717 8.290 0.72 36.12 O HETATM 1789 O HOH E 339 20.274 25.669 28.510 0.60 25.43 O HETATM 1790 O HOH E 340 0.292 47.499 24.997 0.68 32.94 O HETATM 1791 O HOH E 341 -13.442 27.327 25.241 0.61 27.07 O HETATM 1792 O HOH E 342 4.265 49.500 35.343 0.44 14.94 O HETATM 1793 O HOH E 343 1.935 26.215 45.182 0.54 22.40 O HETATM 1794 O HOH E 344 -0.408 36.739 45.798 0.56 24.29 O HETATM 1795 O HOH E 345 6.317 43.816 30.835 0.60 28.76 O HETATM 1796 O HOH E 346 3.897 48.035 33.014 0.53 22.54 O HETATM 1797 O HOH E 347 -15.330 20.253 14.709 0.67 37.18 O HETATM 1798 O HOH E 348 -3.206 17.647 29.827 0.45 17.00 O HETATM 1799 O HOH E 349 9.664 13.205 25.372 0.51 21.46 O HETATM 1800 O HOH E 350 11.072 25.378 14.002 0.51 22.00 O HETATM 1801 O HOH E 351 12.386 23.035 21.250 0.51 22.18 O HETATM 1802 O HOH E 352 -1.065 14.650 29.865 0.57 27.82 O HETATM 1803 O HOH E 353 4.137 13.373 25.853 0.59 29.79 O HETATM 1804 O HOH E 354 -1.387 27.196 43.357 0.46 18.86 O HETATM 1805 O HOH E 355 6.692 44.835 27.687 0.64 36.06 O HETATM 1806 O HOH E 356 -4.392 19.580 34.079 0.69 43.22 O HETATM 1807 O HOH E 357 -8.403 38.357 4.701 0.55 27.25 O HETATM 1808 O HOH E 358 -0.929 16.176 32.019 0.45 19.02 O HETATM 1809 O HOH E 359 2.880 44.660 14.518 0.42 17.38 O HETATM 1810 O HOH E 360 -4.397 29.049 42.512 0.49 24.07 O HETATM 1811 O HOH E 361 -10.144 27.319 33.243 0.58 34.18 O HETATM 1812 O HOH E 362 -5.170 31.843 5.795 0.50 26.67 O HETATM 1813 O HOH E 363 -13.685 42.806 30.782 0.44 20.35 O HETATM 1814 O HOH E 364 10.070 30.388 44.825 0.41 17.85 O HETATM 1815 O HOH E 365 -11.994 25.228 31.977 0.49 26.32 O HETATM 1816 O HOH E 366 -5.133 23.443 5.898 0.51 29.42 O HETATM 1817 O HOH E 367 20.461 33.618 37.293 0.51 28.87 O HETATM 1818 O HOH E 368 6.045 42.895 44.764 0.51 29.80 O HETATM 1819 O HOH E 369 -15.210 37.605 32.679 0.46 23.87 O HETATM 1820 O HOH E 370 -14.343 31.719 20.442 0.45 27.09 O HETATM 1821 O HOH E 371 11.336 21.923 43.407 0.50 33.06 O HETATM 1822 O HOH E 372 2.502 32.763 47.247 0.53 37.68 O HETATM 1823 O HOH E 373 -7.297 14.788 19.343 0.48 32.21 O HETATM 1824 O HOH E 374 -3.001 28.170 7.216 0.39 26.85 O HETATM 1825 O HOH E 375 -0.914 24.352 44.385 0.38 26.27 O HETATM 1826 O HOH E 376 16.967 37.781 19.381 0.30 16.82 O HETATM 1827 O HOH E 377 9.099 28.554 9.917 0.37 25.71 O HETATM 1828 O HOH I 57 6.491 8.672 39.254 0.97 11.63 O HETATM 1829 O HOH I 58 5.407 8.675 36.834 1.00 17.33 O HETATM 1830 O HOH I 59 16.060 24.685 31.141 1.00 19.64 O HETATM 1831 O HOH I 60 13.915 22.510 39.276 0.97 21.42 O HETATM 1832 O HOH I 61 11.810 5.784 26.691 0.91 19.09 O HETATM 1833 O HOH I 62 16.283 15.403 45.286 0.74 13.20 O HETATM 1834 O HOH I 63 4.855 12.924 34.885 0.80 16.12 O HETATM 1835 O HOH I 64 6.892 14.841 35.833 0.81 16.61 O HETATM 1836 O HOH I 65 10.010 2.495 35.636 0.95 23.57 O HETATM 1837 O HOH I 66 15.524 20.777 30.578 0.75 15.35 O HETATM 1838 O HOH I 67 13.343 3.726 39.281 0.82 19.23 O HETATM 1839 O HOH I 68 9.510 17.460 37.419 0.66 12.80 O HETATM 1840 O HOH I 69 14.236 11.808 45.619 0.88 24.97 O HETATM 1841 O HOH I 70 7.037 14.230 25.920 0.57 11.24 O HETATM 1842 O HOH I 71 8.776 21.417 38.753 0.88 29.06 O HETATM 1843 O HOH I 72 14.871 17.826 28.953 0.65 19.02 O HETATM 1844 O HOH I 73 13.745 19.782 40.374 0.70 22.19 O HETATM 1845 O HOH I 74 23.197 6.736 44.041 0.75 25.48 O HETATM 1846 O HOH I 75 7.439 7.880 28.566 0.64 18.53 O HETATM 1847 O HOH I 76 19.751 1.856 36.580 0.91 39.83 O HETATM 1848 O HOH I 77 7.474 19.313 39.134 0.57 15.95 O HETATM 1849 O HOH I 78 14.436 15.773 28.937 0.67 22.55 O HETATM 1850 O HOH I 79 14.514 22.515 31.025 0.71 27.22 O HETATM 1851 O HOH I 80 22.867 6.174 34.336 0.84 38.95 O HETATM 1852 O HOH I 81 15.673 29.201 42.281 0.71 28.44 O HETATM 1853 O HOH I 82 20.803 5.491 42.666 0.68 26.33 O HETATM 1854 O HOH I 83 8.663 15.271 39.210 0.47 12.80 O HETATM 1855 O HOH I 84 10.526 17.349 40.156 0.52 15.87 O HETATM 1856 O HOH I 85 20.437 12.588 50.148 0.81 39.51 O HETATM 1857 O HOH I 86 19.267 6.687 44.523 0.69 29.51 O HETATM 1858 O HOH I 87 23.345 4.690 42.510 0.63 26.04 O HETATM 1859 O HOH I 88 9.093 4.864 29.745 0.73 34.61 O HETATM 1860 O HOH I 89 17.094 7.488 44.757 0.68 31.21 O HETATM 1861 O HOH I 90 22.691 8.297 36.596 0.59 25.09 O HETATM 1862 O HOH I 91 12.684 14.951 44.202 0.52 20.39 O HETATM 1863 O HOH I 92 18.232 22.521 43.048 0.52 21.60 O HETATM 1864 O HOH I 93 4.606 6.769 35.354 0.51 22.89 O HETATM 1865 O HOH I 94 26.652 11.548 42.340 0.61 33.50 O HETATM 1866 O HOH I 95 16.686 15.242 48.142 0.56 29.93 O HETATM 1867 O HOH I 96 12.428 2.441 37.344 0.54 27.23 O HETATM 1868 O HOH I 97 23.001 5.809 36.632 0.49 24.19 O HETATM 1869 O HOH I 98 20.421 4.062 37.996 0.49 25.26 O HETATM 1870 O HOH I 99 20.582 20.223 31.028 0.48 26.42 O HETATM 1871 O HOH I 100 26.895 15.446 36.691 0.44 26.74 O HETATM 1872 O HOH I 101 15.026 24.316 26.960 0.49 43.02 O HETATM 1873 O HOH I 102 15.079 2.231 42.206 0.37 25.45 O HETATM 1874 O HOH I 103 22.843 24.381 30.648 0.34 25.80 O CONECT 95 248 CONECT 248 95 CONECT 969 1141 CONECT 1141 969 CONECT 1325 1560 CONECT 1386 1535 CONECT 1454 1690 CONECT 1535 1386 CONECT 1560 1325 CONECT 1690 1454 MASTER 347 0 0 2 17 13 0 6 1872 2 10 20 END propka-3.5.1/tests/pdb/4DFR.pdb000066400000000000000000011564171454467047000161430ustar00rootroot00000000000000HEADER OXIDO-REDUCTASE 25-JUN-82 4DFR TITLE CRYSTAL STRUCTURES OF ESCHERICHIA COLI AND LACTOBACILLUS CASEI TITLE 2 DIHYDROFOLATE REDUCTASE REFINED AT 1.7 ANGSTROMS RESOLUTION. I. TITLE 3 GENERAL FEATURES AND BINDING OF METHOTREXATE COMPND MOL_ID: 1; COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; COMPND 3 CHAIN: A, B; COMPND 4 EC: 1.5.1.3; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; SOURCE 3 ORGANISM_TAXID: 37762; SOURCE 4 STRAIN: B KEYWDS OXIDO-REDUCTASE EXPDTA X-RAY DIFFRACTION AUTHOR D.J.FILMAN,D.A.MATTHEWS,J.T.BOLIN,J.KRAUT REVDAT 13 13-JUL-11 4DFR 1 VERSN REVDAT 12 26-JAN-10 4DFR 1 ATOM REMARK REVDAT 11 24-FEB-09 4DFR 1 VERSN REVDAT 10 01-APR-03 4DFR 1 JRNL REVDAT 9 15-JUL-92 4DFR 1 FORMUL REVDAT 8 15-APR-91 4DFR 1 FORMUL REVDAT 7 16-JUL-87 4DFR 1 SOURCE REMARK REVDAT 6 12-JUL-85 4DFR 2 CONECT REVDAT 5 22-FEB-84 4DFR 1 REMARK REVDAT 4 31-JAN-84 4DFR 1 REMARK REVDAT 3 30-SEP-83 4DFR 1 REVDAT REVDAT 2 07-MAR-83 4DFR 1 JRNL REMARK REVDAT 1 21-OCT-82 4DFR 0 SPRSDE 21-OCT-82 4DFR 2DFR JRNL AUTH J.T.BOLIN,D.J.FILMAN,D.A.MATTHEWS,R.C.HAMLIN,J.KRAUT JRNL TITL CRYSTAL STRUCTURES OF ESCHERICHIA COLI AND LACTOBACILLUS JRNL TITL 2 CASEI DIHYDROFOLATE REDUCTASE REFINED AT 1.7 A RESOLUTION. JRNL TITL 3 I. GENERAL FEATURES AND BINDING OF METHOTREXATE. JRNL REF J.BIOL.CHEM. V. 257 13650 1982 JRNL REFN ISSN 0021-9258 JRNL PMID 6815178 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH K.M.PERRY,J.J.ONUFFER,N.A.TOUCHETTE,C.S.HERNDON, REMARK 1 AUTH 2 M.S.GITTELMAN,C.R.MATTHEWS,J.-T.CHEN,R.J.MAYER,K.TAIRA, REMARK 1 AUTH 3 S.J.BENKOVIC,E.E.HOWELL,J.KRAUT REMARK 1 TITL EFFECT OF SINGLE AMINO ACID REPLACEMENTS ON THE FOLDING AND REMARK 1 TITL 2 STABILITY OF DIHYDROFOLATE REDUCTASE FROM ESCHERICHIA COLI REMARK 1 REF BIOCHEMISTRY V. 26 2674 1987 REMARK 1 REFN ISSN 0006-2960 REMARK 1 REFERENCE 2 REMARK 1 AUTH D.J.FILMAN,J.T.BOLIN,D.A.MATTHEWS,J.KRAUT REMARK 1 TITL CRYSTAL STRUCTURES OF ESCHERICHIA COLI AND LACTOBACILLUS REMARK 1 TITL 2 CASEI DIHYDROFOLATE REDUCTASE REFINED AT 1.7 ANGSTROMS REMARK 1 TITL 3 RESOLUTION. II. ENVIRONMENT OF BOUND NADPH AND IMPLICATIONS REMARK 1 TITL 4 FOR CATALYSIS REMARK 1 REF J.BIOL.CHEM. V. 257 13663 1982 REMARK 1 REFN ISSN 0021-9258 REMARK 1 REFERENCE 3 REMARK 1 AUTH K.W.VOLZ,D.A.MATTHEWS,R.A.ALDEN,S.T.FREER,C.HANSCH, REMARK 1 AUTH 2 B.T.KAUFMAN,J.KRAUT REMARK 1 TITL CRYSTAL STRUCTURE OF AVIAN DIHYDROFOLATE REDUCTASE REMARK 1 TITL 2 CONTAINING PHENYLTRIAZINE AND NADPH REMARK 1 REF J.BIOL.CHEM. V. 257 2528 1982 REMARK 1 REFN ISSN 0021-9258 REMARK 1 REFERENCE 4 REMARK 1 AUTH D.A.MATTHEWS REMARK 1 TITL INTERPRETATION OF NUCLEAR MAGNETIC RESONANCE SPECTRA FOR REMARK 1 TITL 2 LACTOBACILLUS CASEI DIHYDROFOLATE REDUCTASE BASED ON THE REMARK 1 TITL 3 X-RAY STRUCTURE OF THE ENZYME-METHOTREXATE-NADPH COMPLEX REMARK 1 REF BIOCHEMISTRY V. 18 1602 1979 REMARK 1 REFN ISSN 0006-2960 REMARK 1 REFERENCE 5 REMARK 1 AUTH D.A.MATTHEWS,R.A.ALDEN,S.T.FREER,N.-H.XUONG,J.KRAUT REMARK 1 TITL DIHYDROFOLATE REDUCTASE FROM LACTOBACILLUS CASEI. REMARK 1 TITL 2 STEREOCHEMISTRY OF NADPH BINDING REMARK 1 REF J.BIOL.CHEM. V. 254 4144 1979 REMARK 1 REFN ISSN 0021-9258 REMARK 1 REFERENCE 6 REMARK 1 AUTH M.POE,K.HOOGSTEEN,D.A.MATTHEWS REMARK 1 TITL PROTON MAGNETIC RESONANCE STUDIES ON ESCHERICHIA COLI REMARK 1 TITL 2 DIHYDROFOLATE REDUCTASE. ASSIGNMENT OF HISTIDINE C-2 PROTONS REMARK 1 TITL 3 IN BINARY COMPLEXES WITH FOLATES ON THE BASIS OF THE CRYSTAL REMARK 1 TITL 4 STRUCTURE WITH METHOTREXATE AND ON CHEMICAL MODIFICATIONS REMARK 1 REF J.BIOL.CHEM. V. 254 8143 1979 REMARK 1 REFN ISSN 0021-9258 REMARK 1 REFERENCE 7 REMARK 1 AUTH D.A.MATTHEWS,R.A.ALDEN,J.T.BOLIN,D.J.FILMAN,S.T.FREER, REMARK 1 AUTH 2 R.HAMLIN,W.G.J.HOL,R.L.KISLIUK,E.J.PASTORE,L.T.PLANTE, REMARK 1 AUTH 3 N.-H.XUONG,J.KRAUT REMARK 1 TITL DIHYDROFOLATE REDUCTASE FROM LACTOBACILLUS CASEI. X-RAY REMARK 1 TITL 2 STRUCTURE OF THE ENZYME-METHOTREXATE-NADPH COMPLEX REMARK 1 REF J.BIOL.CHEM. V. 253 6946 1978 REMARK 1 REFN ISSN 0021-9258 REMARK 1 REFERENCE 8 REMARK 1 AUTH C.D.BENNETT,J.A.RODKEY,J.M.SONDEY,R.HIRSCHMANN REMARK 1 TITL DIHYDROFOLATE REDUCTASE. THE AMINO ACID SEQUENCE OF THE REMARK 1 TITL 2 ENZYME FROM A METHOTREXATE-RESISTANT MUTANT OF ESCHERICHIA REMARK 1 TITL 3 COLI REMARK 1 REF BIOCHEMISTRY V. 17 1328 1978 REMARK 1 REFN ISSN 0006-2960 REMARK 1 REFERENCE 9 REMARK 1 AUTH D.A.MATTHEWS,R.A.ALDEN,J.T.BOLIN,S.T.FREER,R.HAMLIN,N.XUONG, REMARK 1 AUTH 2 J.KRAUT,M.POE,M.WILLIAMS,K.HOOGSTEEN REMARK 1 TITL DIHYDROFOLATE REDUCTASE. X-RAY STRUCTURE OF THE BINARY REMARK 1 TITL 2 COMPLEX WITH METHOTREXATE REMARK 1 REF SCIENCE V. 197 452 1977 REMARK 1 REFN ISSN 0036-8075 REMARK 1 REFERENCE 10 REMARK 1 AUTH M.POE,N.J.GREENFIELD,J.M.HIRSHFIELD,M.N.WILLIAMS,K.HOOGSTEEN REMARK 1 TITL DIHYDROFOLATE REDUCTASE. PURIFICATION AND CHARACTERIZATION REMARK 1 TITL 2 OF THE ENZYME FROM AN AMETHOPTERIN-RESISTANT MUTANT OF REMARK 1 TITL 3 ESCHERICHIA COLI REMARK 1 REF BIOCHEMISTRY V. 11 1023 1972 REMARK 1 REFN ISSN 0006-2960 REMARK 2 REMARK 2 RESOLUTION. 1.70 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NULL REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.70 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL REMARK 3 COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 NUMBER OF REFLECTIONS : NULL REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 R VALUE (WORKING SET) : 0.155 REMARK 3 FREE R VALUE : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : NULL REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL REMARK 3 BIN R VALUE (WORKING SET) : NULL REMARK 3 BIN FREE R VALUE : NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 2508 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 69 REMARK 3 SOLVENT ATOMS : 428 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM SIGMAA (A) : NULL REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM C-V SIGMAA (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.070 REMARK 3 BOND ANGLES (DEGREES) : NULL REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL REMARK 3 IMPROPER ANGLES (DEGREES) : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : NULL REMARK 3 TOPOLOGY FILE 1 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REMARK 3 MOLECULE DESIGNATED AS CHAIN B BELOW IS PREFERRED FOR REMARK 3 STRUCTURAL COMPARISONS BECAUSE IT IS MORE COMPLETE AND LESS REMARK 3 PERTURBED BY INTERMOLECULAR CONTACTS. REMARK 3 REMARK 3 ALTERNATE LOCATIONS *A* AND *B* ARE PARTIALLY OCCUPIED REMARK 3 CONFORMATIONS FOR RESIDUES SER A 64, SER A 150, REMARK 3 HIS B 45, SER B 64 AND ASP B 122. IN ALL CASES, *A* IS REMARK 3 BELIEVED TO BE THE MAJOR CONFORMER. NEITHER THE REMARK 3 OCCUPANCIES NOR THE THERMAL PARAMETERS SHOULD BE REMARK 3 CONSIDERED AS RELIABLE. REMARK 4 REMARK 4 4DFR COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : NULL REMARK 200 TEMPERATURE (KELVIN) : NULL REMARK 200 PH : NULL REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : NULL REMARK 200 RADIATION SOURCE : NULL REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL REMARK 200 WAVELENGTH OR RANGE (A) : NULL REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : NULL REMARK 200 DETECTOR MANUFACTURER : NULL REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL REMARK 200 RESOLUTION RANGE HIGH (A) : NULL REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : NULL REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: NULL REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL REMARK 200 SOFTWARE USED: NULL REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 51.93 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.56 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: NULL REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 61 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -Y,X-Y,Z+1/3 REMARK 290 3555 -X+Y,-X,Z+2/3 REMARK 290 4555 -X,-Y,Z+1/2 REMARK 290 5555 Y,-X+Y,Z+5/6 REMARK 290 6555 X-Y,X,Z+1/6 REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 24.52000 REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 49.04000 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 36.78000 REMARK 290 SMTRY1 5 0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 5 -0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 61.30000 REMARK 290 SMTRY1 6 0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 6 0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 12.26000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 300 REMARK: THE MTRIX TRANSFORMATION PRESENTED BELOW WILL SUPERIMPOSE REMARK 300 MOLECULE B ON MOLECULE A. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 PRO A 66 CB CG CD REMARK 470 THR A 68 OG1 CG2 REMARK 470 LYS A 76 CG CD CE NZ REMARK 470 LYS A 106 CE NZ REMARK 470 GLU A 129 CD OE1 OE2 REMARK 470 ASP A 131 CG OD1 OD2 REMARK 470 ARG A 159 CD NE CZ NH1 NH2 REMARK 470 GLU B 129 CD OE1 OE2 REMARK 470 ASP B 131 CG OD1 OD2 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 MET A 1 CA MET A 1 CB -0.162 REMARK 500 SER A 3 CB SER A 3 OG 0.100 REMARK 500 ALA A 6 CA ALA A 6 CB 0.158 REMARK 500 ALA A 6 C ALA A 6 O 0.127 REMARK 500 ALA A 9 C ALA A 9 O 0.140 REMARK 500 ARG A 12 CZ ARG A 12 NH1 0.084 REMARK 500 ARG A 12 CZ ARG A 12 NH2 0.085 REMARK 500 TRP A 22 CE2 TRP A 22 CD2 -0.148 REMARK 500 TRP A 22 CZ3 TRP A 22 CH2 -0.150 REMARK 500 TRP A 30 CE2 TRP A 30 CD2 -0.111 REMARK 500 TRP A 30 C PHE A 31 N -0.138 REMARK 500 ARG A 33 CZ ARG A 33 NH1 0.109 REMARK 500 ARG A 33 CZ ARG A 33 NH2 0.170 REMARK 500 GLY A 43 C GLY A 43 O 0.169 REMARK 500 ARG A 44 CG ARG A 44 CD -0.166 REMARK 500 ARG A 44 CD ARG A 44 NE 0.130 REMARK 500 ARG A 44 C HIS A 45 N -0.162 REMARK 500 TRP A 47 CD2 TRP A 47 CE3 -0.124 REMARK 500 GLU A 48 CB GLU A 48 CG -0.186 REMARK 500 GLU A 48 CD GLU A 48 OE2 0.162 REMARK 500 SER A 49 CB SER A 49 OG 0.093 REMARK 500 GLY A 51 N GLY A 51 CA -0.128 REMARK 500 ARG A 52 CZ ARG A 52 NH1 0.116 REMARK 500 PRO A 53 C PRO A 53 O -0.139 REMARK 500 GLY A 56 N GLY A 56 CA -0.109 REMARK 500 ARG A 57 CD ARG A 57 NE -0.107 REMARK 500 ARG A 57 CZ ARG A 57 NH2 0.116 REMARK 500 LYS A 58 CD LYS A 58 CE 0.243 REMARK 500 SER A 64 CB SER A 64 OG 0.156 REMARK 500 GLN A 65 C GLN A 65 O 0.143 REMARK 500 ARG A 71 NE ARG A 71 CZ -0.110 REMARK 500 TRP A 74 CB TRP A 74 CG -0.116 REMARK 500 SER A 77 CA SER A 77 CB 0.120 REMARK 500 VAL A 78 CB VAL A 78 CG2 0.172 REMARK 500 VAL A 78 C VAL A 78 O 0.158 REMARK 500 GLU A 90 CA GLU A 90 CB -0.165 REMARK 500 GLU A 90 CG GLU A 90 CD -0.106 REMARK 500 GLU A 90 CD GLU A 90 OE1 -0.066 REMARK 500 VAL A 93 C VAL A 93 O 0.139 REMARK 500 ARG A 98 CD ARG A 98 NE 0.120 REMARK 500 TYR A 100 C TYR A 100 O -0.150 REMARK 500 PHE A 103 CA PHE A 103 C -0.202 REMARK 500 PRO A 105 CD PRO A 105 N 0.101 REMARK 500 LYS A 109 CB LYS A 109 CG -0.216 REMARK 500 LYS A 109 CE LYS A 109 NZ 0.215 REMARK 500 LYS A 109 C LEU A 110 N -0.224 REMARK 500 TYR A 111 C TYR A 111 O 0.201 REMARK 500 TYR A 111 C LEU A 112 N -0.206 REMARK 500 THR A 113 CB THR A 113 OG1 -0.157 REMARK 500 ILE A 115 CA ILE A 115 CB 0.182 REMARK 500 REMARK 500 THIS ENTRY HAS 179 BOND DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 MET A 1 CG - SD - CE ANGL. DEV. = 15.3 DEGREES REMARK 500 LEU A 4 CB - CG - CD1 ANGL. DEV. = 16.7 DEGREES REMARK 500 ALA A 6 O - C - N ANGL. DEV. = -15.1 DEGREES REMARK 500 LEU A 8 CB - CG - CD2 ANGL. DEV. = 21.5 DEGREES REMARK 500 VAL A 10 CG1 - CB - CG2 ANGL. DEV. = -16.6 DEGREES REMARK 500 VAL A 10 CA - CB - CG1 ANGL. DEV. = 12.4 DEGREES REMARK 500 ASP A 11 OD1 - CG - OD2 ANGL. DEV. = -11.8 DEGREES REMARK 500 ASP A 11 CB - CG - OD1 ANGL. DEV. = 15.9 DEGREES REMARK 500 VAL A 10 O - C - N ANGL. DEV. = -11.1 DEGREES REMARK 500 ARG A 12 CG - CD - NE ANGL. DEV. = 16.3 DEGREES REMARK 500 ARG A 12 CD - NE - CZ ANGL. DEV. = 11.2 DEGREES REMARK 500 ARG A 12 NE - CZ - NH2 ANGL. DEV. = 8.4 DEGREES REMARK 500 MET A 16 CG - SD - CE ANGL. DEV. = 30.5 DEGREES REMARK 500 ASN A 18 OD1 - CG - ND2 ANGL. DEV. = 15.8 DEGREES REMARK 500 GLU A 17 O - C - N ANGL. DEV. = 9.7 DEGREES REMARK 500 PRO A 21 CA - N - CD ANGL. DEV. = -10.9 DEGREES REMARK 500 PRO A 21 N - CD - CG ANGL. DEV. = 12.7 DEGREES REMARK 500 TRP A 22 CD1 - CG - CD2 ANGL. DEV. = -8.9 DEGREES REMARK 500 TRP A 22 CG - CD1 - NE1 ANGL. DEV. = 6.8 DEGREES REMARK 500 TRP A 22 CD1 - NE1 - CE2 ANGL. DEV. = -10.5 DEGREES REMARK 500 TRP A 22 NE1 - CE2 - CZ2 ANGL. DEV. = -16.5 DEGREES REMARK 500 TRP A 22 CD2 - CE2 - CZ2 ANGL. DEV. = 12.3 DEGREES REMARK 500 TRP A 22 CE2 - CD2 - CG ANGL. DEV. = 8.4 DEGREES REMARK 500 TRP A 22 CG - CD2 - CE3 ANGL. DEV. = -8.6 DEGREES REMARK 500 TRP A 22 CD2 - CE3 - CZ3 ANGL. DEV. = -11.0 DEGREES REMARK 500 TRP A 22 CE3 - CZ3 - CH2 ANGL. DEV. = 9.3 DEGREES REMARK 500 TRP A 22 CH2 - CZ2 - CE2 ANGL. DEV. = -16.5 DEGREES REMARK 500 ASN A 23 CB - CG - OD1 ANGL. DEV. = 17.1 DEGREES REMARK 500 PRO A 25 O - C - N ANGL. DEV. = -9.9 DEGREES REMARK 500 TRP A 30 CG - CD1 - NE1 ANGL. DEV. = -6.5 DEGREES REMARK 500 TRP A 30 CG - CD2 - CE3 ANGL. DEV. = -6.4 DEGREES REMARK 500 TRP A 30 CE3 - CZ3 - CH2 ANGL. DEV. = -7.7 DEGREES REMARK 500 TRP A 30 CZ3 - CH2 - CZ2 ANGL. DEV. = 8.7 DEGREES REMARK 500 TRP A 30 CA - C - O ANGL. DEV. = -17.0 DEGREES REMARK 500 ALA A 29 O - C - N ANGL. DEV. = -10.6 DEGREES REMARK 500 PHE A 31 CB - CG - CD2 ANGL. DEV. = -9.6 DEGREES REMARK 500 PHE A 31 CD1 - CG - CD2 ANGL. DEV. = 8.4 DEGREES REMARK 500 PHE A 31 CG - CD2 - CE2 ANGL. DEV. = -10.7 DEGREES REMARK 500 TRP A 30 CA - C - N ANGL. DEV. = 17.4 DEGREES REMARK 500 ARG A 33 NE - CZ - NH2 ANGL. DEV. = 4.4 DEGREES REMARK 500 LYS A 32 O - C - N ANGL. DEV. = 9.8 DEGREES REMARK 500 ASN A 34 CA - C - N ANGL. DEV. = 14.8 DEGREES REMARK 500 LEU A 36 CB - CG - CD1 ANGL. DEV. = 11.7 DEGREES REMARK 500 ASP A 37 CB - CG - OD1 ANGL. DEV. = -5.6 DEGREES REMARK 500 ASP A 37 CB - CG - OD2 ANGL. DEV. = 7.5 DEGREES REMARK 500 LYS A 38 CA - CB - CG ANGL. DEV. = 16.4 DEGREES REMARK 500 ARG A 44 CB - CG - CD ANGL. DEV. = 27.9 DEGREES REMARK 500 ARG A 44 CD - NE - CZ ANGL. DEV. = -12.7 DEGREES REMARK 500 ARG A 44 NH1 - CZ - NH2 ANGL. DEV. = -8.7 DEGREES REMARK 500 ARG A 44 NE - CZ - NH1 ANGL. DEV. = 11.6 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 458 ANGLE DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 GLU A 17 -59.56 -145.93 REMARK 500 ASP A 37 11.00 82.49 REMARK 500 PRO A 126 152.49 -44.98 REMARK 500 PRO A 130 1.40 -55.48 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 GLN A 65 PRO A 66 -143.13 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG A 33 0.13 SIDE CHAIN REMARK 500 ARG A 44 0.12 SIDE CHAIN REMARK 500 ARG A 52 0.23 SIDE CHAIN REMARK 500 ARG A 98 0.16 SIDE CHAIN REMARK 500 ARG B 12 0.18 SIDE CHAIN REMARK 500 ARG B 33 0.15 SIDE CHAIN REMARK 500 ARG B 44 0.13 SIDE CHAIN REMARK 500 ARG B 52 0.12 SIDE CHAIN REMARK 500 ARG B 71 0.09 SIDE CHAIN REMARK 500 ARG B 98 0.09 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY REMARK 500 REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 500 I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI ANGLE REMARK 500 GLN A 65 26.12 REMARK 500 ALA A 117 -10.53 REMARK 500 ALA B 7 -15.62 REMARK 500 ARG B 12 -10.06 REMARK 500 ALA B 29 -10.27 REMARK 500 ILE B 41 -12.81 REMARK 500 HIS B 45 13.58 REMARK 500 PRO B 55 12.67 REMARK 500 ILE B 60 -10.02 REMARK 500 SER B 64 14.62 REMARK 500 GLU B 101 -10.26 REMARK 500 ASP B 122 10.48 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CHIRAL CENTERS REMARK 500 REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) REMARK 500 REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS REMARK 500 ARG A 12 23.4 L L OUTSIDE RANGE REMARK 500 ILE A 14 20.4 L L OUTSIDE RANGE REMARK 500 ASP A 37 22.3 L L OUTSIDE RANGE REMARK 500 VAL A 78 21.8 L L OUTSIDE RANGE REMARK 500 ILE A 82 21.3 L L OUTSIDE RANGE REMARK 500 GLN A 108 24.3 L L OUTSIDE RANGE REMARK 500 ARG B 12 23.4 L L OUTSIDE RANGE REMARK 500 ILE B 14 23.5 L L OUTSIDE RANGE REMARK 500 ASN B 18 46.7 L L OUTSIDE RANGE REMARK 500 ALA B 26 22.1 L L OUTSIDE RANGE REMARK 500 PRO B 55 22.2 L L OUTSIDE RANGE REMARK 500 ASN B 59 21.4 L L OUTSIDE RANGE REMARK 500 ALA B 81 46.7 L L OUTSIDE RANGE REMARK 500 ILE B 94 21.2 L L OUTSIDE RANGE REMARK 500 PHE B 103 25.0 L L OUTSIDE RANGE REMARK 500 LEU B 104 19.4 L L OUTSIDE RANGE REMARK 500 LEU B 112 24.9 L L OUTSIDE RANGE REMARK 500 ARG B 159 48.7 L L OUTSIDE RANGE REMARK 500 REMARK 500 REMARK: NULL REMARK 525 REMARK 525 SOLVENT REMARK 525 REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER; REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE REMARK 525 NUMBER; I=INSERTION CODE): REMARK 525 REMARK 525 M RES CSSEQI REMARK 525 HOH A 206 DISTANCE = 5.19 ANGSTROMS REMARK 525 HOH A 214 DISTANCE = 5.27 ANGSTROMS REMARK 525 HOH A 216 DISTANCE = 5.61 ANGSTROMS REMARK 525 HOH A 223 DISTANCE = 5.54 ANGSTROMS REMARK 525 HOH A 267 DISTANCE = 5.48 ANGSTROMS REMARK 525 HOH A 288 DISTANCE = 5.09 ANGSTROMS REMARK 525 HOH A 289 DISTANCE = 5.08 ANGSTROMS REMARK 525 HOH A 332 DISTANCE = 6.05 ANGSTROMS REMARK 525 HOH A 362 DISTANCE = 7.33 ANGSTROMS REMARK 525 HOH A 367 DISTANCE = 6.21 ANGSTROMS REMARK 525 HOH B 227 DISTANCE = 6.28 ANGSTROMS REMARK 525 HOH B 249 DISTANCE = 6.74 ANGSTROMS REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CA B 161 CA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH B 205 O REMARK 620 2 HOH B 221 O 165.0 REMARK 620 3 SER B 135 O 83.1 108.9 REMARK 620 4 HOH B 206 O 85.3 81.7 167.2 REMARK 620 5 HOH A 250 O 86.5 85.3 86.9 86.8 REMARK 620 6 HOH B 207 O 90.4 96.9 96.3 89.5 175.4 REMARK 620 N 1 2 3 4 5 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: APT REMARK 800 EVIDENCE_CODE: AUTHOR REMARK 800 SITE_DESCRIPTION: RESIDUES INTERACTING WITH THE PTERIDINE OF THE REMARK 800 METHOTREXATE INHIBITOR. INCLUDE WATER MOLECULES WHICH ARE BOUND REMARK 800 EITHER TO INVARIANT SIDE CHAINS OR TO STRUCTURALLY INVARIANT MAIN REMARK 800 CHAIN SEGMENTS. REMARK 800 REMARK 800 SITE_IDENTIFIER: ANM REMARK 800 EVIDENCE_CODE: AUTHOR REMARK 800 SITE_DESCRIPTION: RESIDUES INTERACTING WITH THE N(10) METHYL OF REMARK 800 THE METHOTREXATE INHIBITOR REMARK 800 REMARK 800 SITE_IDENTIFIER: AAB REMARK 800 EVIDENCE_CODE: AUTHOR REMARK 800 SITE_DESCRIPTION: RESIDUES INTERACTING WITH THE P-AMINO BENZOYL OF REMARK 800 THE METHOTREXATE INHIBITOR REMARK 800 REMARK 800 SITE_IDENTIFIER: AGL REMARK 800 EVIDENCE_CODE: AUTHOR REMARK 800 SITE_DESCRIPTION: RESIDUES INTERACTING WITH THE GLUTAMATE OF THE REMARK 800 METHOTREXATE INHIBITOR REMARK 800 REMARK 800 SITE_IDENTIFIER: BPT REMARK 800 EVIDENCE_CODE: AUTHOR REMARK 800 SITE_DESCRIPTION: RESIDUES INTERACTING WITH THE PTERIDINE OF THE REMARK 800 METHOTREXATE INHIBITOR. INCLUDE WATER MOLECULES WHICH ARE BOUND REMARK 800 EITHER TO INVARIANT SIDE CHAINS OR TO STRUCTURALLY INVARIANT MAIN REMARK 800 CHAIN SEGMENTS. REMARK 800 REMARK 800 SITE_IDENTIFIER: BNM REMARK 800 EVIDENCE_CODE: AUTHOR REMARK 800 SITE_DESCRIPTION: RESIDUES INTERACTING WITH THE N(10) METHYL OF REMARK 800 THE METHOTREXATE INHIBITOR REMARK 800 REMARK 800 SITE_IDENTIFIER: BAB REMARK 800 EVIDENCE_CODE: AUTHOR REMARK 800 SITE_DESCRIPTION: RESIDUES INTERACTING WITH THE P-AMINO BENZOYL OF REMARK 800 THE METHOTREXATE INHIBITOR REMARK 800 REMARK 800 SITE_IDENTIFIER: BGL REMARK 800 EVIDENCE_CODE: AUTHOR REMARK 800 SITE_DESCRIPTION: RESIDUES INTERACTING WITH THE GLUTAMATE OF THE REMARK 800 METHOTREXATE INHIBITOR REMARK 800 REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL A 160 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL B 160 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA B 161 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MTX A 161 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MTX B 162 REMARK 999 REMARK 999 SEQUENCE REMARK 999 RESIDUE 142 IS LISTED AS ASN IN THE SEQUENCE PAPER REMARK 999 (SEE REFERENCE 9 ABOVE). THE X-RAY STRUCTURE SUGGESTS IT REMARK 999 IS ASP (EVIDENCE IS INTERMOLECULAR SALT-LINKAGE TO AN ARG). DBREF 4DFR A 1 159 UNP P0ABQ4 DYR_ECOLI 1 159 DBREF 4DFR B 1 159 UNP P0ABQ4 DYR_ECOLI 1 159 SEQADV 4DFR ASP A 37 UNP P0ABQ4 ASN 37 CONFLICT SEQADV 4DFR LYS A 154 UNP P0ABQ4 GLU 154 CONFLICT SEQADV 4DFR ASP B 37 UNP P0ABQ4 ASN 37 CONFLICT SEQADV 4DFR LYS B 154 UNP P0ABQ4 GLU 154 CONFLICT SEQRES 1 A 159 MET ILE SER LEU ILE ALA ALA LEU ALA VAL ASP ARG VAL SEQRES 2 A 159 ILE GLY MET GLU ASN ALA MET PRO TRP ASN LEU PRO ALA SEQRES 3 A 159 ASP LEU ALA TRP PHE LYS ARG ASN THR LEU ASP LYS PRO SEQRES 4 A 159 VAL ILE MET GLY ARG HIS THR TRP GLU SER ILE GLY ARG SEQRES 5 A 159 PRO LEU PRO GLY ARG LYS ASN ILE ILE LEU SER SER GLN SEQRES 6 A 159 PRO GLY THR ASP ASP ARG VAL THR TRP VAL LYS SER VAL SEQRES 7 A 159 ASP GLU ALA ILE ALA ALA CYS GLY ASP VAL PRO GLU ILE SEQRES 8 A 159 MET VAL ILE GLY GLY GLY ARG VAL TYR GLU GLN PHE LEU SEQRES 9 A 159 PRO LYS ALA GLN LYS LEU TYR LEU THR HIS ILE ASP ALA SEQRES 10 A 159 GLU VAL GLU GLY ASP THR HIS PHE PRO ASP TYR GLU PRO SEQRES 11 A 159 ASP ASP TRP GLU SER VAL PHE SER GLU PHE HIS ASP ALA SEQRES 12 A 159 ASP ALA GLN ASN SER HIS SER TYR CYS PHE LYS ILE LEU SEQRES 13 A 159 GLU ARG ARG SEQRES 1 B 159 MET ILE SER LEU ILE ALA ALA LEU ALA VAL ASP ARG VAL SEQRES 2 B 159 ILE GLY MET GLU ASN ALA MET PRO TRP ASN LEU PRO ALA SEQRES 3 B 159 ASP LEU ALA TRP PHE LYS ARG ASN THR LEU ASP LYS PRO SEQRES 4 B 159 VAL ILE MET GLY ARG HIS THR TRP GLU SER ILE GLY ARG SEQRES 5 B 159 PRO LEU PRO GLY ARG LYS ASN ILE ILE LEU SER SER GLN SEQRES 6 B 159 PRO GLY THR ASP ASP ARG VAL THR TRP VAL LYS SER VAL SEQRES 7 B 159 ASP GLU ALA ILE ALA ALA CYS GLY ASP VAL PRO GLU ILE SEQRES 8 B 159 MET VAL ILE GLY GLY GLY ARG VAL TYR GLU GLN PHE LEU SEQRES 9 B 159 PRO LYS ALA GLN LYS LEU TYR LEU THR HIS ILE ASP ALA SEQRES 10 B 159 GLU VAL GLU GLY ASP THR HIS PHE PRO ASP TYR GLU PRO SEQRES 11 B 159 ASP ASP TRP GLU SER VAL PHE SER GLU PHE HIS ASP ALA SEQRES 12 B 159 ASP ALA GLN ASN SER HIS SER TYR CYS PHE LYS ILE LEU SEQRES 13 B 159 GLU ARG ARG HET CL A 160 1 HET CL B 160 1 HET CA B 161 1 HET MTX A 161 33 HET MTX B 162 33 HETNAM CL CHLORIDE ION HETNAM CA CALCIUM ION HETNAM MTX METHOTREXATE FORMUL 3 CL 2(CL 1-) FORMUL 5 CA CA 2+ FORMUL 6 MTX 2(C20 H22 N8 O5) FORMUL 8 HOH *428(H2 O) HELIX 1 HBA LEU A 24 THR A 35 1 12 HELIX 2 HCA GLY A 43 ILE A 50 1 8 HELIX 3 HEA SER A 77 GLY A 86 1 10 HELIX 4 HFA GLY A 96 LEU A 104 1 9 HELIX 5 HBB LEU B 24 THR B 35 1 12 HELIX 6 HCB GLY B 43 ILE B 50 1 8 HELIX 7 HEB SER B 77 GLY B 86 1 10 HELIX 8 HFB GLY B 96 LEU B 104 1 9 SHEET 1 S1A 8 THR A 73 VAL A 75 0 SHEET 2 S1A 8 LYS A 58 SER A 63 1 O ASN A 59 N THR A 73 SHEET 3 S1A 8 PRO A 39 GLY A 43 1 N VAL A 40 O LYS A 58 SHEET 4 S1A 8 ILE A 91 GLY A 95 1 N MET A 92 O PRO A 39 SHEET 5 S1A 8 MET A 1 LEU A 8 1 O MET A 1 N ILE A 91 SHEET 6 S1A 8 GLN A 108 ASP A 116 1 O LYS A 109 N LEU A 4 SHEET 7 S1A 8 SER A 150 ARG A 159 -1 N ARG A 158 O GLN A 108 SHEET 8 S1A 8 ASP A 132 HIS A 141 -1 N GLU A 134 O GLU A 157 SHEET 1 S1B 8 THR B 73 VAL B 75 0 SHEET 2 S1B 8 LYS B 58 SER B 63 1 O ASN B 59 N THR B 73 SHEET 3 S1B 8 PRO B 39 GLY B 43 1 N VAL B 40 O LYS B 58 SHEET 4 S1B 8 PRO B 89 GLY B 95 1 N MET B 92 O PRO B 39 SHEET 5 S1B 8 MET B 1 LEU B 8 1 O MET B 1 N ILE B 91 SHEET 6 S1B 8 GLN B 108 ASP B 116 1 O LYS B 109 N LEU B 4 SHEET 7 S1B 8 SER B 150 ARG B 159 -1 N ARG B 158 O GLN B 108 SHEET 8 S1B 8 ASP B 132 HIS B 141 -1 N GLU B 134 O GLU B 157 LINK CA CA B 161 O HOH B 205 1555 1555 2.47 LINK CA CA B 161 O HOH B 221 1555 1555 2.59 LINK CA CA B 161 O SER B 135 1555 1555 2.45 LINK CA CA B 161 O HOH B 206 1555 2665 2.43 LINK CA CA B 161 O HOH A 250 1555 2665 2.56 LINK CA CA B 161 O HOH B 207 1555 2665 2.49 CISPEP 1 GLY A 95 GLY A 96 0 1.50 CISPEP 2 GLY B 95 GLY B 96 0 -2.65 SITE 1 APT 12 ILE A 5 ALA A 6 ALA A 7 TRP A 22 SITE 2 APT 12 ASP A 27 LEU A 28 PHE A 31 ILE A 94 SITE 3 APT 12 THR A 113 HOH A 163 HOH A 165 HOH A 172 SITE 1 ANM 1 SER A 49 SITE 1 AAB 5 LEU A 28 PHE A 31 ILE A 50 ARG A 52 SITE 2 AAB 5 LEU A 54 SITE 1 AGL 5 LEU A 28 PHE A 31 LYS A 32 LEU A 54 SITE 2 AGL 5 ARG A 57 SITE 1 BPT 12 ILE B 5 ALA B 6 ALA B 7 TRP B 22 SITE 2 BPT 12 ASP B 27 LEU B 28 PHE B 31 ILE B 94 SITE 3 BPT 12 THR B 113 HOH B 170 HOH B 171 HOH B 202 SITE 1 BNM 1 SER B 49 SITE 1 BAB 5 LEU B 28 PHE B 31 ILE B 50 ARG B 52 SITE 2 BAB 5 LEU B 54 SITE 1 BGL 5 LEU B 28 PHE B 31 LYS B 32 LEU B 54 SITE 2 BGL 5 ARG B 57 SITE 1 AC1 6 GLY A 43 HIS A 45 THR A 46 GLY A 96 SITE 2 AC1 6 HOH A 230 HOH A 374 SITE 1 AC2 4 GLY B 43 THR B 46 GLY B 96 HOH B 285 SITE 1 AC3 6 HOH A 250 SER B 135 HOH B 205 HOH B 206 SITE 2 AC3 6 HOH B 207 HOH B 221 SITE 1 AC4 14 ILE A 5 ALA A 6 ASP A 27 PHE A 31 SITE 2 AC4 14 LYS A 32 ARG A 52 ARG A 57 ILE A 94 SITE 3 AC4 14 TYR A 100 THR A 113 HOH A 263 HOH A 296 SITE 4 AC4 14 HOH A 323 HOH A 328 SITE 1 AC5 17 ILE B 5 ALA B 6 ALA B 7 ASP B 27 SITE 2 AC5 17 LEU B 28 PHE B 31 LYS B 32 ILE B 50 SITE 3 AC5 17 ARG B 52 LEU B 54 ARG B 57 ILE B 94 SITE 4 AC5 17 TYR B 100 THR B 113 HOH B 202 HOH B 242 SITE 5 AC5 17 HOH B 260 CRYST1 93.220 93.220 73.560 90.00 90.00 120.00 P 61 12 ORIGX1 0.010727 0.006193 0.000000 0.00000 ORIGX2 0.000000 0.012387 0.000000 0.00000 ORIGX3 0.000000 0.000000 0.013594 0.00000 SCALE1 0.010727 0.006193 0.000000 0.00000 SCALE2 0.000000 0.012387 0.000000 0.00000 SCALE3 0.000000 0.000000 0.013594 0.00000 MTRIX1 1 -0.921160 -0.379660 0.636818 59.21707 1 MTRIX2 1 -0.346230 0.699130 -0.625580 47.40033 1 MTRIX3 1 0.177743 -0.605172 -0.775593 96.59826 1 ATOM 1 N MET A 1 24.293 59.579 4.215 1.00 39.20 N ATOM 2 CA MET A 1 25.127 58.554 4.958 1.00 37.00 C ATOM 3 C MET A 1 24.186 58.457 6.297 1.00 35.50 C ATOM 4 O MET A 1 23.827 59.402 6.804 1.00 34.50 O ATOM 5 CB MET A 1 26.311 59.103 5.385 1.00 40.80 C ATOM 6 CG MET A 1 27.346 58.263 5.966 1.00 46.90 C ATOM 7 SD MET A 1 28.097 59.208 7.157 1.00 52.50 S ATOM 8 CE MET A 1 28.875 60.685 6.576 1.00 53.80 C ATOM 9 N ILE A 2 23.920 57.222 6.665 1.00 32.60 N ATOM 10 CA ILE A 2 23.091 56.867 7.886 1.00 30.00 C ATOM 11 C ILE A 2 24.088 56.447 8.960 1.00 26.30 C ATOM 12 O ILE A 2 25.020 55.656 8.827 1.00 26.90 O ATOM 13 CB ILE A 2 22.121 55.672 7.672 1.00 31.50 C ATOM 14 CG1 ILE A 2 21.100 56.229 6.650 1.00 29.20 C ATOM 15 CG2 ILE A 2 21.263 55.107 8.938 1.00 26.60 C ATOM 16 CD1 ILE A 2 20.299 55.309 5.914 1.00 35.80 C ATOM 17 N SER A 3 23.864 57.125 10.173 1.00 27.30 N ATOM 18 CA SER A 3 24.643 56.810 11.306 1.00 21.10 C ATOM 19 C SER A 3 23.655 56.407 12.483 1.00 22.80 C ATOM 20 O SER A 3 22.615 56.915 12.468 1.00 22.50 O ATOM 21 CB SER A 3 25.584 57.908 11.917 1.00 24.20 C ATOM 22 OG SER A 3 26.335 58.368 10.681 1.00 26.90 O ATOM 23 N LEU A 4 24.135 55.543 13.270 1.00 22.20 N ATOM 24 CA LEU A 4 23.491 55.091 14.491 1.00 23.90 C ATOM 25 C LEU A 4 24.265 55.607 15.654 1.00 20.90 C ATOM 26 O LEU A 4 25.528 55.551 15.727 1.00 24.80 O ATOM 27 CB LEU A 4 23.286 53.589 14.763 1.00 25.10 C ATOM 28 CG LEU A 4 22.294 52.855 13.726 1.00 28.20 C ATOM 29 CD1 LEU A 4 21.935 53.282 12.410 1.00 28.10 C ATOM 30 CD2 LEU A 4 22.708 51.377 13.734 1.00 30.80 C ATOM 31 N ILE A 5 23.529 56.140 16.683 1.00 21.50 N ATOM 32 CA ILE A 5 24.107 56.528 17.919 1.00 19.10 C ATOM 33 C ILE A 5 23.282 55.874 19.045 1.00 14.40 C ATOM 34 O ILE A 5 22.074 56.043 19.096 1.00 20.30 O ATOM 35 CB ILE A 5 24.195 58.134 17.941 1.00 19.70 C ATOM 36 CG1 ILE A 5 24.736 58.796 19.243 1.00 21.10 C ATOM 37 CG2 ILE A 5 22.834 58.893 17.713 1.00 18.50 C ATOM 38 CD1 ILE A 5 25.570 60.064 19.008 1.00 18.20 C ATOM 39 N ALA A 6 24.037 55.406 19.876 1.00 19.60 N ATOM 40 CA ALA A 6 23.547 54.606 21.016 1.00 17.60 C ATOM 41 C ALA A 6 24.405 54.574 22.142 1.00 18.40 C ATOM 42 O ALA A 6 25.743 54.760 22.259 1.00 18.50 O ATOM 43 CB ALA A 6 23.463 53.024 20.464 1.00 20.40 C ATOM 44 N ALA A 7 23.911 54.396 23.377 1.00 20.10 N ATOM 45 CA ALA A 7 24.545 54.348 24.709 1.00 23.70 C ATOM 46 C ALA A 7 24.135 52.927 25.172 1.00 21.50 C ATOM 47 O ALA A 7 22.979 52.443 25.238 1.00 20.90 O ATOM 48 CB ALA A 7 23.981 55.244 25.731 1.00 19.70 C ATOM 49 N LEU A 8 25.174 51.999 25.334 1.00 22.10 N ATOM 50 CA LEU A 8 25.137 50.594 25.695 1.00 19.60 C ATOM 51 C LEU A 8 25.710 50.311 26.997 1.00 19.60 C ATOM 52 O LEU A 8 26.740 50.723 27.438 1.00 23.10 O ATOM 53 CB LEU A 8 26.060 49.754 24.716 1.00 20.90 C ATOM 54 CG LEU A 8 25.948 49.916 23.311 1.00 30.10 C ATOM 55 CD1 LEU A 8 26.749 48.818 22.355 1.00 30.00 C ATOM 56 CD2 LEU A 8 24.824 50.279 22.443 1.00 30.80 C ATOM 57 N ALA A 9 24.964 49.569 27.754 1.00 22.40 N ATOM 58 CA ALA A 9 25.505 49.052 29.100 1.00 22.70 C ATOM 59 C ALA A 9 26.325 47.744 28.850 1.00 26.90 C ATOM 60 O ALA A 9 26.484 47.228 27.592 1.00 26.60 O ATOM 61 CB ALA A 9 24.391 48.737 29.924 1.00 21.40 C ATOM 62 N VAL A 10 26.889 47.155 29.770 1.00 26.90 N ATOM 63 CA VAL A 10 27.663 45.815 29.564 1.00 30.90 C ATOM 64 C VAL A 10 26.782 44.838 28.843 1.00 29.00 C ATOM 65 O VAL A 10 25.486 44.725 29.093 1.00 30.50 O ATOM 66 CB VAL A 10 28.199 45.371 30.888 1.00 32.60 C ATOM 67 CG1 VAL A 10 28.908 46.323 31.881 1.00 31.50 C ATOM 68 CG2 VAL A 10 27.052 45.016 31.866 1.00 39.10 C ATOM 69 N ASP A 11 27.178 43.958 27.990 1.00 31.00 N ATOM 70 CA ASP A 11 26.437 43.030 27.202 1.00 30.40 C ATOM 71 C ASP A 11 25.631 43.587 26.224 1.00 27.40 C ATOM 72 O ASP A 11 24.708 43.102 25.650 1.00 29.60 O ATOM 73 CB ASP A 11 25.887 41.915 28.115 1.00 39.70 C ATOM 74 CG ASP A 11 27.010 40.987 28.659 1.00 43.40 C ATOM 75 OD1 ASP A 11 28.246 40.834 28.387 1.00 50.20 O ATOM 76 OD2 ASP A 11 26.684 40.374 29.755 1.00 48.40 O ATOM 77 N ARG A 12 25.897 44.951 25.915 1.00 26.30 N ATOM 78 CA ARG A 12 25.118 45.556 24.885 1.00 28.40 C ATOM 79 C ARG A 12 23.571 45.863 25.143 1.00 23.20 C ATOM 80 O ARG A 12 22.788 46.089 24.319 1.00 25.60 O ATOM 81 CB ARG A 12 25.258 44.894 23.466 1.00 36.00 C ATOM 82 CG ARG A 12 26.563 44.184 23.046 1.00 44.80 C ATOM 83 CD ARG A 12 26.624 43.756 21.538 1.00 53.10 C ATOM 84 NE ARG A 12 25.594 43.118 20.751 1.00 56.70 N ATOM 85 CZ ARG A 12 24.764 42.037 20.935 1.00 62.20 C ATOM 86 NH1 ARG A 12 25.011 41.205 22.046 1.00 62.10 N ATOM 87 NH2 ARG A 12 23.631 41.657 20.185 1.00 60.40 N ATOM 88 N VAL A 13 23.258 45.774 26.393 1.00 25.00 N ATOM 89 CA VAL A 13 21.851 46.081 26.982 1.00 24.20 C ATOM 90 C VAL A 13 21.501 47.639 26.629 1.00 27.10 C ATOM 91 O VAL A 13 22.396 48.495 26.864 1.00 22.90 O ATOM 92 CB VAL A 13 21.809 45.750 28.512 1.00 22.90 C ATOM 93 CG1 VAL A 13 20.392 46.267 28.990 1.00 25.80 C ATOM 94 CG2 VAL A 13 22.074 44.144 28.666 1.00 23.40 C ATOM 95 N ILE A 14 20.383 47.817 26.158 1.00 21.90 N ATOM 96 CA ILE A 14 19.856 49.004 25.783 1.00 23.80 C ATOM 97 C ILE A 14 18.462 49.302 26.496 1.00 25.00 C ATOM 98 O ILE A 14 17.884 48.221 26.864 1.00 27.40 O ATOM 99 CB ILE A 14 19.912 49.520 24.275 1.00 21.60 C ATOM 100 CG1 ILE A 14 18.947 48.463 23.473 1.00 24.40 C ATOM 101 CG2 ILE A 14 21.422 49.456 23.856 1.00 22.10 C ATOM 102 CD1 ILE A 14 18.816 48.818 21.928 1.00 22.50 C ATOM 103 N GLY A 15 18.043 50.546 26.423 1.00 25.40 N ATOM 104 CA GLY A 15 16.742 50.699 27.048 1.00 27.60 C ATOM 105 C GLY A 15 15.633 50.053 26.254 1.00 27.90 C ATOM 106 O GLY A 15 15.661 50.037 25.025 1.00 27.00 O ATOM 107 N MET A 16 14.552 49.730 27.048 1.00 25.20 N ATOM 108 CA MET A 16 13.302 49.181 26.401 1.00 21.40 C ATOM 109 C MET A 16 12.156 50.311 26.452 1.00 22.70 C ATOM 110 O MET A 16 11.457 50.634 25.496 1.00 23.20 O ATOM 111 CB MET A 16 13.055 47.914 27.173 1.00 28.90 C ATOM 112 CG MET A 16 12.049 47.010 26.452 1.00 36.10 C ATOM 113 SD MET A 16 11.872 45.653 27.489 1.00 42.90 S ATOM 114 CE MET A 16 11.830 45.548 29.262 1.00 31.10 C ATOM 115 N GLU A 17 11.867 50.699 27.592 1.00 21.60 N ATOM 116 CA GLU A 17 10.851 51.619 27.909 1.00 19.10 C ATOM 117 C GLU A 17 11.242 52.588 29.218 1.00 19.10 C ATOM 118 O GLU A 17 11.070 53.775 28.939 1.00 18.40 O ATOM 119 CB GLU A 17 9.476 51.014 28.166 1.00 17.70 C ATOM 120 CG GLU A 17 8.371 51.700 28.828 1.00 21.40 C ATOM 121 CD GLU A 17 6.954 51.264 28.600 1.00 20.60 C ATOM 122 OE1 GLU A 17 6.563 50.860 27.489 1.00 21.40 O ATOM 123 OE2 GLU A 17 6.418 51.078 29.674 1.00 25.10 O ATOM 124 N ASN A 18 11.480 51.983 30.329 1.00 21.00 N ATOM 125 CA ASN A 18 11.825 52.838 31.476 1.00 18.30 C ATOM 126 C ASN A 18 13.172 53.460 31.285 1.00 18.90 C ATOM 127 O ASN A 18 14.067 52.814 30.527 1.00 20.10 O ATOM 128 CB ASN A 18 11.666 51.918 32.727 1.00 19.20 C ATOM 129 CG ASN A 18 10.100 51.644 33.028 1.00 13.80 C ATOM 130 OD1 ASN A 18 9.247 52.346 32.462 1.00 13.90 O ATOM 131 ND2 ASN A 18 10.128 50.675 33.911 1.00 17.70 N ATOM 132 N ALA A 19 13.405 54.526 31.932 1.00 16.60 N ATOM 133 CA ALA A 19 14.780 55.260 31.851 1.00 15.40 C ATOM 134 C ALA A 19 15.773 54.396 32.462 1.00 14.90 C ATOM 135 O ALA A 19 15.600 53.533 33.367 1.00 17.00 O ATOM 136 CB ALA A 19 14.715 56.552 32.697 1.00 12.60 C ATOM 137 N MET A 20 16.961 54.453 31.822 1.00 18.00 N ATOM 138 CA MET A 20 18.215 53.605 32.219 1.00 18.30 C ATOM 139 C MET A 20 18.770 54.098 33.565 1.00 19.30 C ATOM 140 O MET A 20 18.625 55.252 33.801 1.00 18.80 O ATOM 141 CB MET A 20 19.180 53.678 31.101 1.00 19.10 C ATOM 142 CG MET A 20 18.691 52.943 29.792 1.00 23.30 C ATOM 143 SD MET A 20 18.369 51.159 30.093 1.00 29.60 S ATOM 144 CE MET A 20 20.047 50.497 29.792 1.00 28.50 C ATOM 145 N PRO A 21 19.208 53.210 34.367 1.00 17.90 N ATOM 146 CA PRO A 21 19.739 53.533 35.640 1.00 20.90 C ATOM 147 C PRO A 21 21.142 54.074 35.647 1.00 18.80 C ATOM 148 O PRO A 21 22.070 53.436 36.192 1.00 22.30 O ATOM 149 CB PRO A 21 19.516 52.386 36.581 1.00 19.40 C ATOM 150 CG PRO A 21 19.902 51.167 35.581 1.00 24.10 C ATOM 151 CD PRO A 21 19.427 51.765 34.338 1.00 22.00 C ATOM 152 N TRP A 22 21.375 55.252 35.162 1.00 21.80 N ATOM 153 CA TRP A 22 22.573 55.955 35.147 1.00 22.10 C ATOM 154 C TRP A 22 22.294 57.424 35.015 1.00 21.10 C ATOM 155 O TRP A 22 21.184 57.892 34.595 1.00 22.00 O ATOM 156 CB TRP A 22 23.496 55.438 34.095 1.00 16.50 C ATOM 157 CG TRP A 22 23.174 55.430 32.734 1.00 17.90 C ATOM 158 CD1 TRP A 22 22.764 56.399 31.940 1.00 18.10 C ATOM 159 CD2 TRP A 22 23.114 54.372 31.778 1.00 17.10 C ATOM 160 NE1 TRP A 22 22.419 56.027 30.557 1.00 18.80 N ATOM 161 CE2 TRP A 22 22.704 54.695 30.630 1.00 18.90 C ATOM 162 CE3 TRP A 22 23.459 53.000 32.035 1.00 23.90 C ATOM 163 CZ2 TRP A 22 22.485 53.977 29.387 1.00 20.20 C ATOM 164 CZ3 TRP A 22 23.310 52.306 30.866 1.00 26.90 C ATOM 165 CH2 TRP A 22 22.965 52.693 29.733 1.00 23.60 C ATOM 166 N ASN A 23 23.300 58.199 35.338 1.00 18.80 N ATOM 167 CA ASN A 23 23.328 59.652 35.257 1.00 18.90 C ATOM 168 C ASN A 23 24.615 60.088 34.433 1.00 17.60 C ATOM 169 O ASN A 23 25.570 60.193 35.162 1.00 19.30 O ATOM 170 CB ASN A 23 23.049 60.330 36.611 1.00 24.10 C ATOM 171 CG ASN A 23 22.806 61.735 36.272 1.00 28.40 C ATOM 172 OD1 ASN A 23 22.541 62.421 35.272 1.00 34.00 O ATOM 173 ND2 ASN A 23 23.147 62.373 37.346 1.00 37.40 N ATOM 174 N LEU A 24 24.596 60.411 33.190 1.00 18.00 N ATOM 175 CA LEU A 24 25.719 60.693 32.337 1.00 15.70 C ATOM 176 C LEU A 24 25.477 61.840 31.543 1.00 16.90 C ATOM 177 O LEU A 24 25.295 61.896 30.307 1.00 19.10 O ATOM 178 CB LEU A 24 25.957 59.474 31.403 1.00 21.40 C ATOM 179 CG LEU A 24 26.344 58.110 32.219 1.00 22.60 C ATOM 180 CD1 LEU A 24 26.456 57.061 31.042 1.00 27.60 C ATOM 181 CD2 LEU A 24 27.574 58.159 33.006 1.00 26.50 C ATOM 182 N PRO A 25 25.575 63.010 32.285 1.00 18.70 N ATOM 183 CA PRO A 25 25.430 64.229 31.469 1.00 18.80 C ATOM 184 C PRO A 25 26.414 64.383 30.329 1.00 19.10 C ATOM 185 O PRO A 25 26.255 64.948 29.328 1.00 20.40 O ATOM 186 CB PRO A 25 25.719 65.344 32.285 1.00 19.70 C ATOM 187 CG PRO A 25 26.041 64.738 33.558 1.00 20.40 C ATOM 188 CD PRO A 25 25.724 63.350 33.661 1.00 19.40 C ATOM 189 N ALA A 26 27.738 63.834 30.454 1.00 18.50 N ATOM 190 CA ALA A 26 28.712 63.842 29.490 1.00 19.60 C ATOM 191 C ALA A 26 28.283 63.067 28.276 1.00 15.90 C ATOM 192 O ALA A 26 28.712 63.487 27.173 1.00 20.30 O ATOM 193 CB ALA A 26 30.068 63.059 29.976 1.00 16.70 C ATOM 194 N ASP A 27 27.435 62.017 28.453 1.00 17.40 N ATOM 195 CA ASP A 27 26.964 61.331 27.239 1.00 15.40 C ATOM 196 C ASP A 27 25.924 62.195 26.636 1.00 16.10 C ATOM 197 O ASP A 27 25.934 62.130 25.393 1.00 18.80 O ATOM 198 CB ASP A 27 26.470 59.975 27.659 1.00 17.60 C ATOM 199 CG ASP A 27 25.668 59.184 26.518 1.00 16.60 C ATOM 200 OD1 ASP A 27 26.419 58.853 25.503 1.00 20.10 O ATOM 201 OD2 ASP A 27 24.414 59.192 26.445 1.00 19.50 O ATOM 202 N LEU A 28 25.086 62.889 27.408 1.00 16.50 N ATOM 203 CA LEU A 28 24.130 63.705 26.717 1.00 17.00 C ATOM 204 C LEU A 28 24.755 64.883 25.930 1.00 18.10 C ATOM 205 O LEU A 28 24.181 65.327 24.856 1.00 19.40 O ATOM 206 CB LEU A 28 23.021 64.221 27.710 1.00 21.00 C ATOM 207 CG LEU A 28 22.214 63.261 28.416 1.00 19.10 C ATOM 208 CD1 LEU A 28 21.142 63.923 29.262 1.00 26.80 C ATOM 209 CD2 LEU A 28 21.357 62.453 27.364 1.00 22.40 C ATOM 210 N ALA A 29 25.841 65.392 26.430 1.00 18.90 N ATOM 211 CA ALA A 29 26.614 66.425 25.636 1.00 23.10 C ATOM 212 C ALA A 29 27.178 65.949 24.429 1.00 21.40 C ATOM 213 O ALA A 29 27.108 66.490 23.348 1.00 19.00 O ATOM 214 CB ALA A 29 27.733 66.910 26.702 1.00 19.80 C ATOM 215 N TRP A 30 27.719 64.738 24.348 1.00 17.50 N ATOM 216 CA TRP A 30 28.208 63.971 23.193 1.00 16.20 C ATOM 217 C TRP A 30 27.006 63.745 22.473 1.00 18.20 C ATOM 218 O TRP A 30 27.323 64.052 21.281 1.00 19.10 O ATOM 219 CB TRP A 30 28.884 62.607 23.708 1.00 19.40 C ATOM 220 CG TRP A 30 29.089 61.493 22.679 1.00 23.30 C ATOM 221 CD1 TRP A 30 28.171 60.451 22.428 1.00 20.60 C ATOM 222 CD2 TRP A 30 30.147 61.259 21.766 1.00 21.10 C ATOM 223 NE1 TRP A 30 28.791 59.700 21.435 1.00 22.60 N ATOM 224 CE2 TRP A 30 29.970 60.161 21.097 1.00 27.00 C ATOM 225 CE3 TRP A 30 31.471 61.937 21.722 1.00 28.20 C ATOM 226 CZ2 TRP A 30 30.907 59.636 20.178 1.00 24.70 C ATOM 227 CZ3 TRP A 30 32.408 61.460 20.692 1.00 22.60 C ATOM 228 CH2 TRP A 30 31.970 60.314 20.030 1.00 27.10 C ATOM 229 N PHE A 31 25.906 63.374 22.767 1.00 19.80 N ATOM 230 CA PHE A 31 24.741 63.196 21.958 1.00 16.50 C ATOM 231 C PHE A 31 24.396 64.504 21.288 1.00 17.10 C ATOM 232 O PHE A 31 24.228 64.456 20.045 1.00 19.10 O ATOM 233 CB PHE A 31 23.645 62.704 22.899 1.00 16.50 C ATOM 234 CG PHE A 31 22.368 62.510 22.178 1.00 18.50 C ATOM 235 CD1 PHE A 31 22.074 61.339 21.516 1.00 18.30 C ATOM 236 CD2 PHE A 31 21.529 63.656 22.296 1.00 18.10 C ATOM 237 CE1 PHE A 31 20.900 61.178 20.729 1.00 17.30 C ATOM 238 CE2 PHE A 31 20.289 63.446 21.560 1.00 18.90 C ATOM 239 CZ PHE A 31 19.944 62.284 20.869 1.00 19.40 C ATOM 240 N LYS A 32 24.377 65.586 22.134 1.00 20.90 N ATOM 241 CA LYS A 32 23.911 66.829 21.369 1.00 17.50 C ATOM 242 C LYS A 32 24.983 67.281 20.310 1.00 21.60 C ATOM 243 O LYS A 32 24.540 67.661 19.265 1.00 23.40 O ATOM 244 CB LYS A 32 23.822 67.838 22.502 1.00 19.70 C ATOM 245 CG LYS A 32 23.272 69.243 21.980 1.00 23.00 C ATOM 246 CD LYS A 32 23.342 70.155 23.201 1.00 22.00 C ATOM 247 CE LYS A 32 22.876 71.560 22.598 1.00 27.20 C ATOM 248 NZ LYS A 32 22.494 72.303 23.929 1.00 29.00 N ATOM 249 N ARG A 33 26.232 67.217 20.795 1.00 21.10 N ATOM 250 CA ARG A 33 27.299 67.677 19.729 1.00 27.10 C ATOM 251 C ARG A 33 27.230 66.942 18.405 1.00 23.50 C ATOM 252 O ARG A 33 27.458 67.531 17.338 1.00 19.80 O ATOM 253 CB ARG A 33 28.605 67.515 20.288 1.00 28.30 C ATOM 254 CG ARG A 33 29.914 67.862 19.545 1.00 41.60 C ATOM 255 CD ARG A 33 31.210 67.233 20.060 1.00 46.90 C ATOM 256 NE ARG A 33 31.345 67.144 21.590 1.00 51.10 N ATOM 257 CZ ARG A 33 31.956 66.167 22.348 1.00 53.50 C ATOM 258 NH1 ARG A 33 32.963 65.327 21.766 1.00 54.60 N ATOM 259 NH2 ARG A 33 31.578 65.820 23.753 1.00 51.40 N ATOM 260 N ASN A 34 26.983 65.626 18.419 1.00 21.70 N ATOM 261 CA ASN A 34 26.913 64.843 17.294 1.00 23.70 C ATOM 262 C ASN A 34 25.584 64.754 16.713 1.00 20.80 C ATOM 263 O ASN A 34 25.575 64.302 15.477 1.00 22.50 O ATOM 264 CB ASN A 34 27.304 63.358 17.676 1.00 22.50 C ATOM 265 CG ASN A 34 28.777 63.341 17.971 1.00 23.80 C ATOM 266 OD1 ASN A 34 29.686 63.656 17.081 1.00 25.40 O ATOM 267 ND2 ASN A 34 29.117 62.881 19.074 1.00 27.30 N ATOM 268 N THR A 35 24.461 65.198 17.095 1.00 19.30 N ATOM 269 CA THR A 35 23.161 65.222 16.419 1.00 16.50 C ATOM 270 C THR A 35 22.764 66.700 16.117 1.00 17.40 C ATOM 271 O THR A 35 21.893 66.756 15.175 1.00 19.80 O ATOM 272 CB THR A 35 22.019 64.633 17.323 1.00 16.70 C ATOM 273 OG1 THR A 35 21.949 65.271 18.515 1.00 18.00 O ATOM 274 CG2 THR A 35 22.298 63.115 17.581 1.00 17.90 C ATOM 275 N LEU A 36 23.296 67.701 16.705 1.00 19.20 N ATOM 276 CA LEU A 36 22.643 68.960 16.374 1.00 22.30 C ATOM 277 C LEU A 36 22.783 69.412 14.874 1.00 22.00 C ATOM 278 O LEU A 36 23.799 69.041 14.271 1.00 23.00 O ATOM 279 CB LEU A 36 23.561 69.986 17.095 1.00 22.90 C ATOM 280 CG LEU A 36 22.666 71.245 17.588 1.00 28.10 C ATOM 281 CD1 LEU A 36 21.487 71.092 18.471 1.00 25.90 C ATOM 282 CD2 LEU A 36 23.785 72.343 17.941 1.00 31.30 C ATOM 283 N ASP A 37 21.688 69.969 14.344 1.00 22.60 N ATOM 284 CA ASP A 37 21.846 70.389 12.954 1.00 23.40 C ATOM 285 C ASP A 37 21.641 69.194 11.983 1.00 28.50 C ATOM 286 O ASP A 37 21.935 69.348 10.799 1.00 26.40 O ATOM 287 CB ASP A 37 22.932 71.366 12.542 1.00 24.40 C ATOM 288 CG ASP A 37 23.165 72.545 13.373 1.00 25.80 C ATOM 289 OD1 ASP A 37 22.070 73.279 13.542 1.00 23.60 O ATOM 290 OD2 ASP A 37 24.172 72.787 13.984 1.00 30.20 O ATOM 291 N LYS A 38 21.152 68.056 12.446 1.00 24.30 N ATOM 292 CA LYS A 38 20.914 66.966 11.637 1.00 27.10 C ATOM 293 C LYS A 38 19.548 66.490 11.917 1.00 22.50 C ATOM 294 O LYS A 38 18.947 66.659 12.954 1.00 27.00 O ATOM 295 CB LYS A 38 21.967 65.981 11.851 1.00 25.20 C ATOM 296 CG LYS A 38 23.436 66.151 11.851 1.00 23.60 C ATOM 297 CD LYS A 38 24.405 65.118 12.307 1.00 21.80 C ATOM 298 CE LYS A 38 25.691 65.586 12.395 1.00 20.10 C ATOM 299 NZ LYS A 38 26.791 64.617 12.858 1.00 25.10 N ATOM 300 N PRO A 39 19.059 65.691 10.916 1.00 25.80 N ATOM 301 CA PRO A 39 17.758 65.037 11.181 1.00 23.80 C ATOM 302 C PRO A 39 18.047 63.777 12.130 1.00 26.50 C ATOM 303 O PRO A 39 18.956 63.075 12.079 1.00 23.80 O ATOM 304 CB PRO A 39 17.311 64.326 9.872 1.00 27.70 C ATOM 305 CG PRO A 39 18.057 64.956 8.915 1.00 25.40 C ATOM 306 CD PRO A 39 19.455 65.279 9.578 1.00 24.00 C ATOM 307 N VAL A 40 17.129 63.559 12.947 1.00 25.00 N ATOM 308 CA VAL A 40 17.106 62.437 13.895 1.00 22.70 C ATOM 309 C VAL A 40 15.899 61.460 13.690 1.00 23.80 C ATOM 310 O VAL A 40 14.841 62.034 13.719 1.00 24.00 O ATOM 311 CB VAL A 40 17.204 62.801 15.389 1.00 26.70 C ATOM 312 CG1 VAL A 40 18.569 63.374 15.904 1.00 23.40 C ATOM 313 CG2 VAL A 40 16.015 63.729 15.830 1.00 21.70 C ATOM 314 N ILE A 41 16.192 60.241 13.660 1.00 22.00 N ATOM 315 CA ILE A 41 15.162 59.103 13.660 1.00 21.80 C ATOM 316 C ILE A 41 15.139 58.368 14.962 1.00 20.00 C ATOM 317 O ILE A 41 16.048 57.844 15.403 1.00 22.20 O ATOM 318 CB ILE A 41 15.223 58.159 12.365 1.00 24.40 C ATOM 319 CG1 ILE A 41 15.181 59.168 11.137 1.00 27.50 C ATOM 320 CG2 ILE A 41 14.211 57.020 12.277 1.00 23.50 C ATOM 321 CD1 ILE A 41 15.787 58.522 9.997 1.00 26.90 C ATOM 322 N MET A 42 13.848 58.344 15.448 1.00 20.60 N ATOM 323 CA MET A 42 13.610 57.610 16.610 1.00 21.10 C ATOM 324 C MET A 42 12.226 56.762 16.566 1.00 25.30 C ATOM 325 O MET A 42 11.331 57.149 15.889 1.00 25.30 O ATOM 326 CB MET A 42 13.596 58.490 17.809 1.00 20.20 C ATOM 327 CG MET A 42 12.459 59.394 17.956 1.00 22.50 C ATOM 328 SD MET A 42 12.519 60.742 19.096 1.00 23.50 S ATOM 329 CE MET A 42 13.209 61.824 17.890 1.00 26.80 C ATOM 330 N GLY A 43 12.128 55.737 17.544 1.00 21.90 N ATOM 331 CA GLY A 43 10.944 55.058 17.618 1.00 21.90 C ATOM 332 C GLY A 43 9.979 55.583 18.603 1.00 19.50 C ATOM 333 O GLY A 43 10.417 56.633 19.420 1.00 20.40 O ATOM 334 N ARG A 44 8.861 55.180 18.993 1.00 20.40 N ATOM 335 CA ARG A 44 8.054 55.769 19.891 1.00 22.50 C ATOM 336 C ARG A 44 8.418 55.624 21.340 1.00 23.10 C ATOM 337 O ARG A 44 8.040 56.665 21.980 1.00 23.80 O ATOM 338 CB ARG A 44 6.619 55.155 19.692 1.00 26.70 C ATOM 339 CG ARG A 44 5.575 55.801 20.523 1.00 37.30 C ATOM 340 CD ARG A 44 4.642 56.770 20.428 1.00 44.10 C ATOM 341 NE ARG A 44 3.594 56.084 19.449 1.00 48.40 N ATOM 342 CZ ARG A 44 2.494 56.891 19.265 1.00 55.00 C ATOM 343 NH1 ARG A 44 1.986 57.949 20.008 1.00 60.10 N ATOM 344 NH2 ARG A 44 1.715 56.657 18.155 1.00 56.80 N ATOM 345 N HIS A 45 8.991 54.760 21.891 1.00 19.30 N ATOM 346 CA HIS A 45 9.275 54.736 23.311 1.00 16.50 C ATOM 347 C HIS A 45 10.473 55.793 23.591 1.00 16.30 C ATOM 348 O HIS A 45 10.487 56.415 24.613 1.00 18.30 O ATOM 349 CB HIS A 45 9.849 53.323 23.554 1.00 20.20 C ATOM 350 CG HIS A 45 8.781 52.297 23.657 1.00 21.60 C ATOM 351 ND1 HIS A 45 8.492 51.426 22.583 1.00 24.90 N ATOM 352 CD2 HIS A 45 7.816 52.015 24.591 1.00 22.40 C ATOM 353 CE1 HIS A 45 7.360 50.707 22.752 1.00 23.30 C ATOM 354 NE2 HIS A 45 7.085 51.070 23.995 1.00 26.00 N ATOM 355 N THR A 46 11.322 56.003 22.605 1.00 19.70 N ATOM 356 CA THR A 46 12.436 56.915 22.568 1.00 19.40 C ATOM 357 C THR A 46 11.844 58.263 22.730 1.00 19.30 C ATOM 358 O THR A 46 12.258 59.127 23.583 1.00 20.10 O ATOM 359 CB THR A 46 13.545 56.835 21.428 1.00 24.10 C ATOM 360 OG1 THR A 46 13.955 55.575 21.641 1.00 22.70 O ATOM 361 CG2 THR A 46 14.724 57.908 21.818 1.00 22.90 C ATOM 362 N TRP A 47 10.869 58.578 21.950 1.00 22.70 N ATOM 363 CA TRP A 47 10.110 59.765 21.847 1.00 24.40 C ATOM 364 C TRP A 47 9.672 60.266 23.201 1.00 20.60 C ATOM 365 O TRP A 47 9.765 61.251 23.789 1.00 22.30 O ATOM 366 CB TRP A 47 9.136 59.644 20.810 1.00 23.50 C ATOM 367 CG TRP A 47 8.129 60.790 20.744 1.00 27.20 C ATOM 368 CD1 TRP A 47 6.926 60.597 21.134 1.00 29.50 C ATOM 369 CD2 TRP A 47 8.399 62.195 20.744 1.00 28.40 C ATOM 370 NE1 TRP A 47 6.246 61.759 21.163 1.00 30.90 N ATOM 371 CE2 TRP A 47 7.085 62.728 20.913 1.00 32.70 C ATOM 372 CE3 TRP A 47 9.322 63.019 20.435 1.00 31.80 C ATOM 373 CZ2 TRP A 47 6.875 64.141 20.803 1.00 35.40 C ATOM 374 CZ3 TRP A 47 9.205 64.415 20.325 1.00 30.80 C ATOM 375 CH2 TRP A 47 7.905 64.956 20.567 1.00 34.20 C ATOM 376 N GLU A 48 8.930 59.160 23.753 1.00 23.40 N ATOM 377 CA GLU A 48 8.394 59.571 25.113 1.00 27.10 C ATOM 378 C GLU A 48 9.266 59.692 26.187 1.00 23.30 C ATOM 379 O GLU A 48 9.131 60.266 27.225 1.00 23.30 O ATOM 380 CB GLU A 48 7.621 58.360 25.665 1.00 31.60 C ATOM 381 CG GLU A 48 6.800 57.553 24.996 1.00 45.30 C ATOM 382 CD GLU A 48 5.397 57.965 24.613 1.00 50.70 C ATOM 383 OE1 GLU A 48 4.950 59.143 24.657 1.00 55.70 O ATOM 384 OE2 GLU A 48 4.894 56.673 24.334 1.00 55.50 O ATOM 385 N SER A 49 10.408 58.974 26.158 1.00 24.40 N ATOM 386 CA SER A 49 11.489 59.071 27.129 1.00 25.10 C ATOM 387 C SER A 49 12.081 60.564 26.960 1.00 24.70 C ATOM 388 O SER A 49 12.496 61.105 28.063 1.00 28.90 O ATOM 389 CB SER A 49 12.589 58.054 26.901 1.00 21.00 C ATOM 390 OG SER A 49 12.165 56.738 27.511 1.00 25.70 O ATOM 391 N ILE A 50 12.249 61.113 25.783 1.00 25.00 N ATOM 392 CA ILE A 50 12.794 62.494 25.628 1.00 24.90 C ATOM 393 C ILE A 50 11.830 63.551 26.224 1.00 28.90 C ATOM 394 O ILE A 50 12.123 64.593 26.923 1.00 28.50 O ATOM 395 CB ILE A 50 13.251 62.655 24.135 1.00 20.80 C ATOM 396 CG1 ILE A 50 14.239 61.622 23.554 1.00 21.00 C ATOM 397 CG2 ILE A 50 13.671 64.205 23.900 1.00 25.50 C ATOM 398 CD1 ILE A 50 14.603 61.864 22.046 1.00 22.10 C ATOM 399 N GLY A 51 10.636 63.309 25.783 1.00 27.80 N ATOM 400 CA GLY A 51 9.504 63.979 25.967 1.00 35.00 C ATOM 401 C GLY A 51 9.229 65.360 25.371 1.00 35.30 C ATOM 402 O GLY A 51 8.292 66.030 25.878 1.00 38.20 O ATOM 403 N ARG A 52 9.909 65.731 24.429 1.00 32.00 N ATOM 404 CA ARG A 52 9.779 66.942 23.672 1.00 30.40 C ATOM 405 C ARG A 52 10.669 66.821 22.495 1.00 30.60 C ATOM 406 O ARG A 52 11.583 66.030 22.377 1.00 29.10 O ATOM 407 CB ARG A 52 10.301 68.218 24.525 1.00 37.60 C ATOM 408 CG ARG A 52 11.694 68.274 25.003 1.00 41.40 C ATOM 409 CD ARG A 52 12.752 68.750 25.842 1.00 44.80 C ATOM 410 NE ARG A 52 14.174 68.500 25.481 1.00 43.00 N ATOM 411 CZ ARG A 52 15.106 69.275 25.893 1.00 46.50 C ATOM 412 NH1 ARG A 52 15.013 70.696 25.665 1.00 46.60 N ATOM 413 NH2 ARG A 52 16.225 68.839 26.460 1.00 46.50 N ATOM 414 N PRO A 53 10.361 67.757 21.627 1.00 25.50 N ATOM 415 CA PRO A 53 11.214 67.733 20.383 1.00 25.90 C ATOM 416 C PRO A 53 12.683 68.274 20.751 1.00 24.40 C ATOM 417 O PRO A 53 12.804 69.081 21.472 1.00 26.20 O ATOM 418 CB PRO A 53 10.646 68.670 19.346 1.00 29.30 C ATOM 419 CG PRO A 53 9.378 68.863 19.942 1.00 23.90 C ATOM 420 CD PRO A 53 9.294 68.783 21.399 1.00 24.70 C ATOM 421 N LEU A 54 13.661 67.596 20.075 1.00 23.90 N ATOM 422 CA LEU A 54 15.050 68.032 20.266 1.00 25.40 C ATOM 423 C LEU A 54 15.186 69.332 19.390 1.00 21.30 C ATOM 424 O LEU A 54 14.980 69.267 18.272 1.00 23.30 O ATOM 425 CB LEU A 54 16.071 66.845 19.927 1.00 19.00 C ATOM 426 CG LEU A 54 16.015 65.667 20.906 1.00 18.60 C ATOM 427 CD1 LEU A 54 16.654 64.528 20.052 1.00 17.10 C ATOM 428 CD2 LEU A 54 16.705 65.780 22.245 1.00 22.90 C ATOM 429 N PRO A 55 15.726 70.317 20.126 1.00 24.50 N ATOM 430 CA PRO A 55 15.805 71.519 19.412 1.00 21.10 C ATOM 431 C PRO A 55 16.845 71.657 18.405 1.00 22.30 C ATOM 432 O PRO A 55 17.903 70.971 18.706 1.00 23.60 O ATOM 433 CB PRO A 55 16.192 72.577 20.531 1.00 25.70 C ATOM 434 CG PRO A 55 15.894 72.060 21.847 1.00 29.70 C ATOM 435 CD PRO A 55 16.118 70.446 21.605 1.00 24.50 C ATOM 436 N GLY A 56 16.999 72.214 17.353 1.00 22.40 N ATOM 437 CA GLY A 56 17.968 72.343 16.426 1.00 20.60 C ATOM 438 C GLY A 56 18.192 71.067 15.565 1.00 22.70 C ATOM 439 O GLY A 56 19.129 71.027 14.808 1.00 23.60 O ATOM 440 N ARG A 57 17.208 70.139 15.602 1.00 21.50 N ATOM 441 CA ARG A 57 17.185 68.936 14.881 1.00 20.50 C ATOM 442 C ARG A 57 15.815 68.742 14.359 1.00 19.70 C ATOM 443 O ARG A 57 14.757 69.057 14.874 1.00 23.00 O ATOM 444 CB ARG A 57 17.525 67.782 15.764 1.00 20.80 C ATOM 445 CG ARG A 57 18.924 67.556 16.073 1.00 23.30 C ATOM 446 CD ARG A 57 19.315 67.249 17.507 1.00 20.10 C ATOM 447 NE ARG A 57 19.157 68.169 18.486 1.00 21.90 N ATOM 448 CZ ARG A 57 19.590 67.919 19.692 1.00 18.20 C ATOM 449 NH1 ARG A 57 20.252 66.966 20.295 1.00 22.80 N ATOM 450 NH2 ARG A 57 19.250 69.041 20.531 1.00 20.30 N ATOM 451 N LYS A 58 15.754 68.056 13.204 1.00 21.80 N ATOM 452 CA LYS A 58 14.566 67.661 12.571 1.00 25.80 C ATOM 453 C LYS A 58 14.114 66.280 13.322 1.00 24.00 C ATOM 454 O LYS A 58 14.948 65.400 13.108 1.00 27.50 O ATOM 455 CB LYS A 58 14.808 67.402 11.041 1.00 30.30 C ATOM 456 CG LYS A 58 13.298 67.176 10.512 1.00 33.30 C ATOM 457 CD LYS A 58 13.307 67.112 8.960 1.00 42.00 C ATOM 458 CE LYS A 58 11.597 66.861 8.680 1.00 41.50 C ATOM 459 NZ LYS A 58 11.597 66.732 7.121 1.00 46.00 N ATOM 460 N ASN A 59 13.051 66.151 14.035 1.00 23.40 N ATOM 461 CA ASN A 59 12.571 64.996 14.771 1.00 23.90 C ATOM 462 C ASN A 59 11.676 64.157 13.844 1.00 26.30 C ATOM 463 O ASN A 59 10.543 64.665 13.594 1.00 29.00 O ATOM 464 CB ASN A 59 11.895 65.570 15.985 1.00 22.70 C ATOM 465 CG ASN A 59 12.874 66.119 16.956 1.00 27.30 C ATOM 466 OD1 ASN A 59 13.023 65.683 18.015 1.00 28.10 O ATOM 467 ND2 ASN A 59 13.531 67.305 16.676 1.00 28.70 N ATOM 468 N ILE A 60 11.979 62.954 13.535 1.00 25.60 N ATOM 469 CA ILE A 60 11.280 62.017 12.763 1.00 25.20 C ATOM 470 C ILE A 60 10.893 60.863 13.690 1.00 23.70 C ATOM 471 O ILE A 60 11.848 60.241 14.087 1.00 22.70 O ATOM 472 CB ILE A 60 11.937 61.573 11.446 1.00 28.90 C ATOM 473 CG1 ILE A 60 12.370 62.970 10.629 1.00 30.70 C ATOM 474 CG2 ILE A 60 11.261 60.516 10.637 1.00 27.50 C ATOM 475 CD1 ILE A 60 13.428 62.639 9.658 1.00 30.30 C ATOM 476 N ILE A 61 9.690 60.443 13.925 1.00 25.60 N ATOM 477 CA ILE A 61 9.196 59.394 14.705 1.00 27.80 C ATOM 478 C ILE A 61 8.693 58.199 13.726 1.00 30.90 C ATOM 479 O ILE A 61 7.798 58.457 12.976 1.00 28.50 O ATOM 480 CB ILE A 61 8.189 59.814 15.698 1.00 28.30 C ATOM 481 CG1 ILE A 61 8.325 61.081 16.639 1.00 27.60 C ATOM 482 CG2 ILE A 61 7.956 58.570 16.764 1.00 31.80 C ATOM 483 CD1 ILE A 61 9.420 61.832 16.875 1.00 33.70 C ATOM 484 N LEU A 62 9.369 57.157 13.851 1.00 26.30 N ATOM 485 CA LEU A 62 8.940 55.963 13.042 1.00 33.10 C ATOM 486 C LEU A 62 8.129 55.091 13.976 1.00 32.90 C ATOM 487 O LEU A 62 8.502 54.542 15.043 1.00 32.30 O ATOM 488 CB LEU A 62 10.110 55.260 12.564 1.00 34.00 C ATOM 489 CG LEU A 62 10.026 54.243 11.314 1.00 41.30 C ATOM 490 CD1 LEU A 62 11.466 53.541 11.328 1.00 39.50 C ATOM 491 CD2 LEU A 62 9.042 53.153 11.424 1.00 40.10 C ATOM 492 N SER A 63 6.852 54.929 13.704 1.00 34.20 N ATOM 493 CA SER A 63 5.868 54.178 14.499 1.00 40.10 C ATOM 494 C SER A 63 4.638 53.775 13.564 1.00 40.80 C ATOM 495 O SER A 63 4.325 54.477 12.586 1.00 39.20 O ATOM 496 CB SER A 63 5.323 55.139 15.462 1.00 34.50 C ATOM 497 OG SER A 63 4.200 54.711 16.235 1.00 43.10 O ATOM 498 N ASER A 64 3.990 52.766 14.109 1.00 44.70 N ATOM 499 N BSER A 64 3.985 52.919 14.219 0.01 36.40 N ATOM 500 CA ASER A 64 2.759 52.265 13.425 1.00 45.50 C ATOM 501 CA BSER A 64 2.843 51.975 13.932 0.01 36.00 C ATOM 502 C ASER A 64 1.580 52.968 13.895 1.00 46.20 C ATOM 503 C BSER A 64 1.557 52.766 13.947 0.05 36.30 C ATOM 504 O ASER A 64 0.545 52.968 13.130 1.00 48.00 O ATOM 505 O BSER A 64 0.620 52.628 13.167 0.01 36.80 O ATOM 506 CB ASER A 64 2.652 50.756 13.638 1.00 49.90 C ATOM 507 CB BSER A 64 3.020 50.780 14.896 0.37 35.60 C ATOM 508 OG ASER A 64 3.323 50.416 12.255 1.00 52.10 O ATOM 509 OG BSER A 64 1.781 50.392 15.389 0.53 33.20 O ATOM 510 N GLN A 65 1.683 53.517 14.984 1.00 47.50 N ATOM 511 CA GLN A 65 0.648 54.356 15.558 1.00 50.20 C ATOM 512 C GLN A 65 1.072 55.785 14.955 1.00 55.80 C ATOM 513 O GLN A 65 1.161 56.035 13.609 1.00 60.00 O ATOM 514 CB GLN A 65 0.331 53.888 16.992 1.00 47.10 C ATOM 515 CG GLN A 65 0.093 52.346 17.309 1.00 42.10 C ATOM 516 CD GLN A 65 -1.016 51.732 16.367 1.00 40.60 C ATOM 517 OE1 GLN A 65 -0.806 50.949 15.440 1.00 40.60 O ATOM 518 NE2 GLN A 65 -2.186 52.257 16.492 1.00 42.40 N ATOM 519 N PRO A 66 0.368 56.665 15.484 1.00 61.40 N ATOM 520 CA PRO A 66 -0.210 57.892 14.933 1.00 65.70 C ATOM 521 C PRO A 66 0.238 59.087 15.801 1.00 68.00 C ATOM 522 O PRO A 66 0.424 59.200 17.000 1.00 67.40 O ATOM 523 N GLY A 67 0.415 60.136 14.947 1.00 69.90 N ATOM 524 CA GLY A 67 0.760 61.460 15.205 1.00 69.00 C ATOM 525 C GLY A 67 0.131 62.195 16.279 1.00 69.60 C ATOM 526 O GLY A 67 -0.634 63.196 15.948 1.00 74.80 O ATOM 527 N THR A 68 0.433 61.929 17.551 1.00 70.40 N ATOM 528 CA THR A 68 -0.084 62.792 18.647 1.00 72.40 C ATOM 529 C THR A 68 0.322 64.302 18.316 1.00 72.40 C ATOM 530 O THR A 68 -0.545 65.239 18.030 1.00 75.10 O ATOM 531 CB THR A 68 0.433 62.090 19.972 1.00 69.80 C ATOM 532 N ASP A 69 1.575 64.649 18.118 1.00 68.80 N ATOM 533 CA ASP A 69 2.177 65.949 17.868 1.00 65.20 C ATOM 534 C ASP A 69 2.633 66.482 16.573 1.00 64.20 C ATOM 535 O ASP A 69 3.272 66.038 15.580 1.00 63.10 O ATOM 536 CB ASP A 69 3.142 65.909 19.015 1.00 64.30 C ATOM 537 CG ASP A 69 3.668 67.208 19.501 1.00 63.80 C ATOM 538 OD1 ASP A 69 4.050 68.032 18.692 1.00 63.00 O ATOM 539 OD2 ASP A 69 3.622 67.031 20.744 1.00 65.00 O ATOM 540 N ASP A 70 2.223 67.806 16.492 1.00 64.00 N ATOM 541 CA ASP A 70 2.419 68.613 15.271 1.00 64.80 C ATOM 542 C ASP A 70 3.850 69.089 15.050 1.00 60.10 C ATOM 543 O ASP A 70 4.111 69.493 13.903 1.00 62.20 O ATOM 544 CB ASP A 70 1.482 69.913 15.234 1.00 70.70 C ATOM 545 CG ASP A 70 1.566 70.898 16.448 1.00 73.90 C ATOM 546 OD1 ASP A 70 1.268 70.430 17.654 1.00 76.90 O ATOM 547 OD2 ASP A 70 1.878 72.214 16.404 1.00 77.50 O ATOM 548 N ARG A 71 4.596 69.057 16.117 1.00 53.50 N ATOM 549 CA ARG A 71 5.971 69.582 15.911 1.00 50.00 C ATOM 550 C ARG A 71 6.912 68.565 15.345 1.00 48.30 C ATOM 551 O ARG A 71 8.115 68.968 15.249 1.00 46.70 O ATOM 552 CB ARG A 71 6.372 69.969 17.390 1.00 50.50 C ATOM 553 CG ARG A 71 5.742 71.043 18.118 1.00 49.60 C ATOM 554 CD ARG A 71 5.640 70.979 19.582 1.00 45.20 C ATOM 555 NE ARG A 71 5.439 69.986 20.516 1.00 41.00 N ATOM 556 CZ ARG A 71 5.724 69.768 21.678 1.00 41.20 C ATOM 557 NH1 ARG A 71 6.292 70.720 22.428 1.00 47.00 N ATOM 558 NH2 ARG A 71 5.547 68.637 22.473 1.00 45.50 N ATOM 559 N VAL A 72 6.539 67.305 15.006 1.00 40.80 N ATOM 560 CA VAL A 72 7.486 66.328 14.580 1.00 37.70 C ATOM 561 C VAL A 72 6.987 65.562 13.351 1.00 37.30 C ATOM 562 O VAL A 72 5.775 65.658 13.226 1.00 39.00 O ATOM 563 CB VAL A 72 7.789 65.336 15.823 1.00 34.80 C ATOM 564 CG1 VAL A 72 8.301 66.094 17.051 1.00 31.70 C ATOM 565 CG2 VAL A 72 6.567 64.674 16.514 1.00 32.40 C ATOM 566 N THR A 73 7.761 64.980 12.638 1.00 35.60 N ATOM 567 CA THR A 73 7.322 64.238 11.505 1.00 36.40 C ATOM 568 C THR A 73 7.136 62.768 12.027 1.00 36.80 C ATOM 569 O THR A 73 8.031 62.203 12.388 1.00 35.80 O ATOM 570 CB THR A 73 8.250 64.246 10.343 1.00 38.10 C ATOM 571 OG1 THR A 73 8.581 65.642 10.247 1.00 39.90 O ATOM 572 CG2 THR A 73 8.241 63.390 9.166 1.00 37.50 C ATOM 573 N TRP A 74 5.901 62.324 11.814 1.00 34.80 N ATOM 574 CA TRP A 74 5.369 60.952 12.042 1.00 32.60 C ATOM 575 C TRP A 74 5.528 60.128 10.924 1.00 33.10 C ATOM 576 O TRP A 74 4.936 60.540 9.901 1.00 37.80 O ATOM 577 CB TRP A 74 4.013 61.008 12.571 1.00 29.50 C ATOM 578 CG TRP A 74 3.855 61.606 13.807 1.00 31.30 C ATOM 579 CD1 TRP A 74 3.556 62.930 13.881 1.00 30.10 C ATOM 580 CD2 TRP A 74 4.106 61.121 15.124 1.00 31.60 C ATOM 581 NE1 TRP A 74 3.584 63.220 15.220 1.00 31.80 N ATOM 582 CE2 TRP A 74 3.911 62.122 16.043 1.00 31.10 C ATOM 583 CE3 TRP A 74 4.475 59.886 15.676 1.00 32.40 C ATOM 584 CZ2 TRP A 74 4.004 62.042 17.397 1.00 32.10 C ATOM 585 CZ3 TRP A 74 4.540 59.692 17.036 1.00 35.30 C ATOM 586 CH2 TRP A 74 4.311 60.798 17.816 1.00 32.90 C ATOM 587 N VAL A 75 6.302 59.095 10.666 1.00 37.10 N ATOM 588 CA VAL A 75 6.507 58.223 9.570 1.00 35.20 C ATOM 589 C VAL A 75 6.078 56.786 10.063 1.00 38.00 C ATOM 590 O VAL A 75 6.013 56.366 11.188 1.00 37.00 O ATOM 591 CB VAL A 75 7.770 58.231 8.849 1.00 35.70 C ATOM 592 CG1 VAL A 75 8.161 59.587 8.150 1.00 34.00 C ATOM 593 CG2 VAL A 75 8.954 57.731 9.614 1.00 34.20 C ATOM 594 N LYS A 76 5.696 56.011 9.048 1.00 40.20 N ATOM 595 CA LYS A 76 5.174 54.606 9.166 1.00 39.80 C ATOM 596 C LYS A 76 6.236 53.751 8.599 1.00 39.30 C ATOM 597 O LYS A 76 6.092 52.548 9.063 1.00 41.10 O ATOM 598 CB LYS A 76 3.906 54.396 8.356 1.00 41.40 C ATOM 599 N SER A 77 7.229 53.936 7.819 1.00 38.60 N ATOM 600 CA SER A 77 8.185 53.008 7.400 1.00 38.50 C ATOM 601 C SER A 77 9.569 53.549 7.216 1.00 37.10 C ATOM 602 O SER A 77 9.741 54.784 7.135 1.00 37.40 O ATOM 603 CB SER A 77 7.747 52.540 5.885 1.00 39.20 C ATOM 604 OG SER A 77 7.844 53.646 4.980 1.00 46.30 O ATOM 605 N VAL A 78 10.594 52.758 7.076 1.00 37.60 N ATOM 606 CA VAL A 78 11.937 52.951 6.790 1.00 38.50 C ATOM 607 C VAL A 78 12.156 54.009 5.745 1.00 44.20 C ATOM 608 O VAL A 78 12.771 55.252 5.752 1.00 41.20 O ATOM 609 CB VAL A 78 12.841 51.805 6.723 1.00 38.20 C ATOM 610 CG1 VAL A 78 14.333 51.789 6.385 1.00 41.00 C ATOM 611 CG2 VAL A 78 13.004 51.280 8.327 1.00 43.20 C ATOM 612 N ASP A 79 11.517 53.517 4.598 1.00 43.20 N ATOM 613 CA ASP A 79 11.634 54.445 3.479 1.00 45.80 C ATOM 614 C ASP A 79 10.991 55.801 3.671 1.00 39.10 C ATOM 615 O ASP A 79 11.825 56.552 3.170 1.00 41.60 O ATOM 616 CB ASP A 79 10.832 53.638 2.361 1.00 52.30 C ATOM 617 CG ASP A 79 11.900 52.758 1.714 1.00 56.80 C ATOM 618 OD1 ASP A 79 13.130 52.564 1.920 1.00 61.40 O ATOM 619 OD2 ASP A 79 11.508 51.966 0.765 1.00 63.40 O ATOM 620 N GLU A 80 9.863 55.882 4.237 1.00 35.80 N ATOM 621 CA GLU A 80 9.373 57.230 4.377 1.00 36.50 C ATOM 622 C GLU A 80 10.194 58.102 5.370 1.00 41.00 C ATOM 623 O GLU A 80 10.240 59.297 5.267 1.00 43.40 O ATOM 624 CB GLU A 80 8.222 56.980 5.237 1.00 40.40 C ATOM 625 CG GLU A 80 6.950 57.424 4.598 1.00 49.80 C ATOM 626 CD GLU A 80 5.789 56.576 5.039 1.00 51.70 C ATOM 627 OE1 GLU A 80 5.887 55.389 4.708 1.00 54.80 O ATOM 628 OE2 GLU A 80 4.908 57.246 5.752 1.00 57.80 O ATOM 629 N ALA A 81 10.883 57.488 6.319 1.00 38.70 N ATOM 630 CA ALA A 81 11.783 58.159 7.305 1.00 37.10 C ATOM 631 C ALA A 81 12.958 58.594 6.466 1.00 34.70 C ATOM 632 O ALA A 81 13.163 59.822 6.679 1.00 39.70 O ATOM 633 CB ALA A 81 12.412 57.166 8.342 1.00 32.90 C ATOM 634 N ILE A 82 13.596 57.924 5.642 1.00 36.80 N ATOM 635 CA ILE A 82 14.622 58.296 4.811 1.00 38.50 C ATOM 636 C ILE A 82 14.333 59.604 4.009 1.00 42.50 C ATOM 637 O ILE A 82 14.980 60.693 3.935 1.00 42.70 O ATOM 638 CB ILE A 82 15.339 57.359 3.950 1.00 41.20 C ATOM 639 CG1 ILE A 82 16.183 56.528 5.017 1.00 44.20 C ATOM 640 CG2 ILE A 82 16.547 57.658 2.987 1.00 34.10 C ATOM 641 CD1 ILE A 82 15.666 55.083 4.973 1.00 47.20 C ATOM 642 N ALA A 83 13.228 59.531 3.354 1.00 42.30 N ATOM 643 CA ALA A 83 12.752 60.629 2.479 1.00 42.20 C ATOM 644 C ALA A 83 12.445 61.824 3.340 1.00 39.30 C ATOM 645 O ALA A 83 12.855 62.873 2.795 1.00 43.60 O ATOM 646 CB ALA A 83 11.494 60.048 1.780 1.00 40.10 C ATOM 647 N ALA A 84 11.830 61.711 4.495 1.00 41.30 N ATOM 648 CA ALA A 84 11.499 62.817 5.377 1.00 35.50 C ATOM 649 C ALA A 84 12.762 63.584 5.679 1.00 35.50 C ATOM 650 O ALA A 84 12.622 64.762 6.098 1.00 43.20 O ATOM 651 CB ALA A 84 10.730 62.518 6.547 1.00 36.50 C ATOM 652 N CYS A 85 13.932 63.075 5.554 1.00 33.90 N ATOM 653 CA CYS A 85 15.102 63.664 5.863 1.00 33.30 C ATOM 654 C CYS A 85 15.726 64.601 4.774 1.00 37.50 C ATOM 655 O CYS A 85 16.491 65.602 5.142 1.00 37.60 O ATOM 656 CB CYS A 85 16.290 62.558 6.025 1.00 36.10 C ATOM 657 SG CYS A 85 16.015 61.743 7.680 1.00 36.40 S ATOM 658 N GLY A 86 15.288 64.278 3.531 1.00 37.70 N ATOM 659 CA GLY A 86 16.029 65.255 2.611 1.00 42.90 C ATOM 660 C GLY A 86 17.400 64.754 2.222 1.00 47.70 C ATOM 661 O GLY A 86 17.605 63.608 2.442 1.00 46.70 O ATOM 662 N ASP A 87 18.211 65.691 1.596 1.00 49.90 N ATOM 663 CA ASP A 87 19.530 65.392 1.111 1.00 51.70 C ATOM 664 C ASP A 87 20.499 66.264 1.905 1.00 49.50 C ATOM 665 O ASP A 87 20.867 67.483 1.810 1.00 50.50 O ATOM 666 CB ASP A 87 19.707 65.667 -0.434 1.00 60.50 C ATOM 667 CG ASP A 87 20.713 64.472 -0.787 1.00 64.70 C ATOM 668 OD1 ASP A 87 19.991 63.382 -1.037 1.00 68.30 O ATOM 669 OD2 ASP A 87 21.967 64.738 -0.780 1.00 68.30 O ATOM 670 N VAL A 88 20.900 65.376 2.854 1.00 43.20 N ATOM 671 CA VAL A 88 21.813 65.715 3.921 1.00 33.10 C ATOM 672 C VAL A 88 22.825 64.657 3.788 1.00 32.00 C ATOM 673 O VAL A 88 22.634 63.551 3.465 1.00 32.60 O ATOM 674 CB VAL A 88 21.124 65.667 5.429 1.00 31.30 C ATOM 675 CG1 VAL A 88 19.949 66.668 5.385 1.00 33.60 C ATOM 676 CG2 VAL A 88 20.406 64.520 5.907 1.00 31.80 C ATOM 677 N PRO A 89 23.897 65.206 4.355 1.00 29.40 N ATOM 678 CA PRO A 89 24.969 64.286 4.458 1.00 34.70 C ATOM 679 C PRO A 89 25.048 63.293 5.510 1.00 31.20 C ATOM 680 O PRO A 89 25.813 62.357 5.414 1.00 37.60 O ATOM 681 CB PRO A 89 26.148 65.150 4.870 1.00 32.00 C ATOM 682 CG PRO A 89 25.733 66.514 4.965 1.00 33.30 C ATOM 683 CD PRO A 89 24.279 66.595 4.884 1.00 31.50 C ATOM 684 N GLU A 90 24.279 63.463 6.709 1.00 30.60 N ATOM 685 CA GLU A 90 24.396 62.534 7.746 1.00 25.90 C ATOM 686 C GLU A 90 22.988 62.566 8.496 1.00 28.70 C ATOM 687 O GLU A 90 22.443 63.527 8.915 1.00 25.60 O ATOM 688 CB GLU A 90 25.328 62.841 8.702 1.00 28.50 C ATOM 689 CG GLU A 90 25.570 61.646 9.754 1.00 23.50 C ATOM 690 CD GLU A 90 26.717 61.872 10.541 1.00 25.90 C ATOM 691 OE1 GLU A 90 27.379 62.825 10.784 1.00 26.40 O ATOM 692 OE2 GLU A 90 27.244 60.750 10.968 1.00 26.80 O ATOM 693 N ILE A 91 22.443 61.380 8.562 1.00 26.80 N ATOM 694 CA ILE A 91 21.226 60.968 9.099 1.00 27.20 C ATOM 695 C ILE A 91 21.529 60.314 10.453 1.00 25.50 C ATOM 696 O ILE A 91 22.275 59.265 10.343 1.00 29.40 O ATOM 697 CB ILE A 91 20.252 60.185 8.217 1.00 26.70 C ATOM 698 CG1 ILE A 91 19.982 61.024 6.951 1.00 30.40 C ATOM 699 CG2 ILE A 91 18.947 59.668 8.989 1.00 27.10 C ATOM 700 CD1 ILE A 91 19.241 60.161 5.877 1.00 32.90 C ATOM 701 N MET A 92 20.970 60.750 11.622 1.00 24.60 N ATOM 702 CA MET A 92 21.277 60.104 12.880 1.00 22.60 C ATOM 703 C MET A 92 20.177 59.265 13.314 1.00 20.10 C ATOM 704 O MET A 92 18.984 59.765 13.344 1.00 22.20 O ATOM 705 CB MET A 92 21.552 61.259 13.947 1.00 23.40 C ATOM 706 CG MET A 92 22.741 62.058 13.564 1.00 20.90 C ATOM 707 SD MET A 92 24.237 61.323 13.307 1.00 24.90 S ATOM 708 CE MET A 92 24.787 60.500 14.587 1.00 25.20 C ATOM 709 N VAL A 93 20.280 57.973 13.594 1.00 22.30 N ATOM 710 CA VAL A 93 19.194 57.141 14.065 1.00 21.00 C ATOM 711 C VAL A 93 19.436 56.948 15.624 1.00 18.80 C ATOM 712 O VAL A 93 20.695 56.512 15.933 1.00 20.00 O ATOM 713 CB VAL A 93 19.138 55.704 13.278 1.00 22.50 C ATOM 714 CG1 VAL A 93 18.290 54.703 13.984 1.00 19.70 C ATOM 715 CG2 VAL A 93 18.830 56.156 11.806 1.00 22.10 C ATOM 716 N ILE A 94 18.541 57.384 16.411 1.00 20.70 N ATOM 717 CA ILE A 94 18.933 57.497 17.890 1.00 17.90 C ATOM 718 C ILE A 94 18.322 56.487 18.736 1.00 17.70 C ATOM 719 O ILE A 94 18.346 56.576 19.979 1.00 17.70 O ATOM 720 CB ILE A 94 18.653 58.885 18.331 1.00 18.80 C ATOM 721 CG1 ILE A 94 17.069 59.208 18.375 1.00 18.60 C ATOM 722 CG2 ILE A 94 19.413 59.927 17.404 1.00 19.10 C ATOM 723 CD1 ILE A 94 16.812 60.330 19.332 1.00 18.00 C ATOM 724 N GLY A 95 17.619 55.543 18.133 1.00 21.90 N ATOM 725 CA GLY A 95 17.031 54.445 18.743 1.00 21.00 C ATOM 726 C GLY A 95 15.572 54.195 18.817 1.00 23.60 C ATOM 727 O GLY A 95 14.859 55.042 18.250 1.00 23.10 O ATOM 728 N GLY A 96 15.111 53.250 19.457 1.00 19.20 N ATOM 729 CA GLY A 96 15.400 52.168 20.273 1.00 21.90 C ATOM 730 C GLY A 96 15.703 50.982 19.420 1.00 21.90 C ATOM 731 O GLY A 96 16.043 50.957 18.309 1.00 22.00 O ATOM 732 N GLY A 97 15.782 49.859 20.060 1.00 25.80 N ATOM 733 CA GLY A 97 16.094 48.511 19.493 1.00 23.90 C ATOM 734 C GLY A 97 15.726 48.180 18.096 1.00 27.00 C ATOM 735 O GLY A 97 16.421 47.930 17.206 1.00 23.90 O ATOM 736 N ARG A 98 14.458 48.148 17.941 1.00 25.90 N ATOM 737 CA ARG A 98 13.857 47.817 16.632 1.00 29.60 C ATOM 738 C ARG A 98 14.300 48.648 15.529 1.00 25.10 C ATOM 739 O ARG A 98 14.533 48.358 14.477 1.00 21.70 O ATOM 740 CB ARG A 98 12.314 47.599 16.823 1.00 31.70 C ATOM 741 CG ARG A 98 12.268 46.178 17.596 1.00 47.20 C ATOM 742 CD ARG A 98 11.583 45.088 16.904 1.00 53.50 C ATOM 743 NE ARG A 98 11.214 45.290 15.381 1.00 61.50 N ATOM 744 CZ ARG A 98 12.123 45.379 14.322 1.00 64.20 C ATOM 745 NH1 ARG A 98 13.358 44.806 13.998 1.00 61.10 N ATOM 746 NH2 ARG A 98 11.555 46.267 13.403 1.00 66.10 N ATOM 747 N VAL A 99 14.361 49.948 15.926 1.00 24.60 N ATOM 748 CA VAL A 99 14.803 51.054 14.999 1.00 22.10 C ATOM 749 C VAL A 99 16.276 50.747 14.661 1.00 22.40 C ATOM 750 O VAL A 99 16.677 50.909 13.469 1.00 28.80 O ATOM 751 CB VAL A 99 14.407 52.451 15.573 1.00 24.20 C ATOM 752 CG1 VAL A 99 15.083 53.525 14.638 1.00 22.90 C ATOM 753 CG2 VAL A 99 12.976 52.685 15.668 1.00 26.90 C ATOM 754 N TYR A 100 17.092 50.449 15.632 1.00 24.50 N ATOM 755 CA TYR A 100 18.495 50.134 15.315 1.00 21.30 C ATOM 756 C TYR A 100 18.672 48.907 14.234 1.00 26.00 C ATOM 757 O TYR A 100 19.408 48.955 13.447 1.00 22.80 O ATOM 758 CB TYR A 100 19.408 49.892 16.463 1.00 23.00 C ATOM 759 CG TYR A 100 19.665 51.143 17.390 1.00 19.10 C ATOM 760 CD1 TYR A 100 19.935 52.435 16.860 1.00 19.70 C ATOM 761 CD2 TYR A 100 19.418 50.877 18.765 1.00 17.40 C ATOM 762 CE1 TYR A 100 20.257 53.347 17.941 1.00 21.50 C ATOM 763 CE2 TYR A 100 19.641 51.845 19.721 1.00 18.30 C ATOM 764 CZ TYR A 100 20.061 53.089 19.243 1.00 21.40 C ATOM 765 OH TYR A 100 20.322 54.187 20.052 1.00 20.50 O ATOM 766 N GLU A 101 17.726 47.978 14.587 1.00 29.30 N ATOM 767 CA GLU A 101 17.754 46.654 13.793 1.00 30.40 C ATOM 768 C GLU A 101 17.479 46.921 12.446 1.00 29.10 C ATOM 769 O GLU A 101 18.024 46.412 11.549 1.00 31.70 O ATOM 770 CB GLU A 101 16.863 45.629 14.381 1.00 33.20 C ATOM 771 CG GLU A 101 17.227 44.822 15.595 1.00 31.70 C ATOM 772 CD GLU A 101 16.141 44.119 16.360 1.00 35.10 C ATOM 773 OE1 GLU A 101 14.962 43.950 15.801 1.00 37.80 O ATOM 774 OE2 GLU A 101 16.467 43.910 17.551 1.00 37.30 O ATOM 775 N GLN A 102 16.500 47.728 12.167 1.00 33.30 N ATOM 776 CA GLN A 102 16.090 48.132 10.828 1.00 34.80 C ATOM 777 C GLN A 102 17.101 49.028 10.159 1.00 33.40 C ATOM 778 O GLN A 102 17.227 48.988 8.915 1.00 36.10 O ATOM 779 CB GLN A 102 14.710 48.891 10.865 1.00 34.90 C ATOM 780 CG GLN A 102 13.703 47.857 11.461 1.00 44.80 C ATOM 781 CD GLN A 102 12.389 48.487 11.461 1.00 45.10 C ATOM 782 OE1 GLN A 102 11.685 48.689 10.313 1.00 52.10 O ATOM 783 NE2 GLN A 102 11.960 48.907 12.571 1.00 53.50 N ATOM 784 N PHE A 103 17.861 49.876 10.828 1.00 30.10 N ATOM 785 CA PHE A 103 18.812 50.715 10.048 1.00 27.50 C ATOM 786 C PHE A 103 20.042 50.231 9.982 1.00 26.30 C ATOM 787 O PHE A 103 20.830 50.707 9.107 1.00 28.80 O ATOM 788 CB PHE A 103 18.677 52.209 10.600 1.00 27.00 C ATOM 789 CG PHE A 103 17.488 52.943 10.181 1.00 29.20 C ATOM 790 CD1 PHE A 103 17.661 53.775 8.982 1.00 28.10 C ATOM 791 CD2 PHE A 103 16.309 53.064 10.865 1.00 26.70 C ATOM 792 CE1 PHE A 103 16.556 54.590 8.651 1.00 28.30 C ATOM 793 CE2 PHE A 103 15.195 53.751 10.460 1.00 28.80 C ATOM 794 CZ PHE A 103 15.475 54.461 9.283 1.00 28.50 C ATOM 795 N LEU A 104 20.620 49.343 10.769 1.00 30.80 N ATOM 796 CA LEU A 104 21.981 48.907 10.740 1.00 33.10 C ATOM 797 C LEU A 104 22.499 48.366 9.386 1.00 32.80 C ATOM 798 O LEU A 104 23.557 48.713 9.092 1.00 35.70 O ATOM 799 CB LEU A 104 22.238 47.865 11.711 1.00 34.60 C ATOM 800 CG LEU A 104 23.305 47.373 12.468 1.00 35.80 C ATOM 801 CD1 LEU A 104 23.561 46.009 12.527 1.00 35.80 C ATOM 802 CD2 LEU A 104 24.619 48.180 12.527 1.00 38.90 C ATOM 803 N PRO A 105 21.823 47.550 8.717 1.00 34.20 N ATOM 804 CA PRO A 105 22.503 47.034 7.510 1.00 36.00 C ATOM 805 C PRO A 105 22.783 48.035 6.495 1.00 35.40 C ATOM 806 O PRO A 105 23.412 48.075 5.488 1.00 35.90 O ATOM 807 CB PRO A 105 21.352 46.218 6.951 1.00 36.20 C ATOM 808 CG PRO A 105 20.122 46.089 7.643 1.00 37.00 C ATOM 809 CD PRO A 105 20.327 47.074 8.842 1.00 35.10 C ATOM 810 N LYS A 106 22.051 49.157 6.665 1.00 37.20 N ATOM 811 CA LYS A 106 22.070 50.400 5.870 1.00 39.30 C ATOM 812 C LYS A 106 23.147 51.442 6.319 1.00 36.40 C ATOM 813 O LYS A 106 23.575 52.443 5.635 1.00 38.10 O ATOM 814 CB LYS A 106 20.779 51.167 5.797 1.00 39.80 C ATOM 815 CG LYS A 106 19.646 50.739 4.789 1.00 42.30 C ATOM 816 CD LYS A 106 18.150 51.216 5.458 1.00 41.30 C ATOM 817 N ALA A 107 23.622 51.232 7.584 1.00 37.30 N ATOM 818 CA ALA A 107 24.466 52.063 8.231 1.00 35.90 C ATOM 819 C ALA A 107 25.934 51.975 7.915 1.00 35.80 C ATOM 820 O ALA A 107 26.712 51.095 7.922 1.00 33.20 O ATOM 821 CB ALA A 107 24.372 51.773 9.828 1.00 34.00 C ATOM 822 N GLN A 108 26.377 53.226 7.819 1.00 35.40 N ATOM 823 CA GLN A 108 27.840 53.420 7.672 1.00 36.30 C ATOM 824 C GLN A 108 28.623 53.791 8.849 1.00 34.50 C ATOM 825 O GLN A 108 29.863 53.662 8.864 1.00 29.10 O ATOM 826 CB GLN A 108 28.208 54.170 6.510 1.00 44.00 C ATOM 827 CG GLN A 108 29.089 55.067 5.745 1.00 54.00 C ATOM 828 CD GLN A 108 28.670 55.341 4.208 1.00 58.00 C ATOM 829 OE1 GLN A 108 28.800 56.439 3.619 1.00 60.90 O ATOM 830 NE2 GLN A 108 28.059 54.300 3.509 1.00 61.10 N ATOM 831 N LYS A 109 28.073 54.388 9.953 1.00 29.40 N ATOM 832 CA LYS A 109 28.940 54.760 11.085 1.00 27.40 C ATOM 833 C LYS A 109 28.115 54.477 12.373 1.00 21.90 C ATOM 834 O LYS A 109 26.997 54.639 12.262 1.00 24.10 O ATOM 835 CB LYS A 109 29.215 56.286 10.931 1.00 30.20 C ATOM 836 CG LYS A 109 30.185 57.141 10.754 1.00 36.70 C ATOM 837 CD LYS A 109 30.744 58.368 11.328 1.00 36.30 C ATOM 838 CE LYS A 109 31.275 59.531 10.593 1.00 42.60 C ATOM 839 NZ LYS A 109 31.765 60.702 11.725 1.00 43.80 N ATOM 840 N LEU A 110 28.712 54.203 13.270 1.00 23.40 N ATOM 841 CA LEU A 110 28.446 53.888 14.734 1.00 25.50 C ATOM 842 C LEU A 110 29.159 54.832 15.595 1.00 22.10 C ATOM 843 O LEU A 110 30.301 55.083 15.661 1.00 27.20 O ATOM 844 CB LEU A 110 28.600 52.410 15.131 1.00 25.60 C ATOM 845 CG LEU A 110 27.896 51.514 14.079 1.00 27.00 C ATOM 846 CD1 LEU A 110 28.166 50.029 14.874 1.00 29.10 C ATOM 847 CD2 LEU A 110 26.405 51.514 14.006 1.00 24.60 C ATOM 848 N TYR A 111 28.222 55.567 16.419 1.00 24.50 N ATOM 849 CA TYR A 111 28.744 56.439 17.551 1.00 19.80 C ATOM 850 C TYR A 111 28.493 55.729 18.765 1.00 21.60 C ATOM 851 O TYR A 111 27.090 55.688 19.037 1.00 22.00 O ATOM 852 CB TYR A 111 28.176 57.811 17.412 1.00 23.50 C ATOM 853 CG TYR A 111 28.409 58.619 16.088 1.00 18.50 C ATOM 854 CD1 TYR A 111 27.705 58.336 14.903 1.00 20.90 C ATOM 855 CD2 TYR A 111 29.304 59.587 16.271 1.00 20.90 C ATOM 856 CE1 TYR A 111 28.022 59.289 13.918 1.00 22.80 C ATOM 857 CE2 TYR A 111 29.541 60.532 15.242 1.00 23.80 C ATOM 858 CZ TYR A 111 28.838 60.379 14.065 1.00 24.20 C ATOM 859 OH TYR A 111 29.178 61.210 13.035 1.00 27.40 O ATOM 860 N LEU A 112 29.057 55.091 19.508 1.00 22.00 N ATOM 861 CA LEU A 112 28.754 54.292 20.737 1.00 20.80 C ATOM 862 C LEU A 112 29.448 54.768 21.847 1.00 22.60 C ATOM 863 O LEU A 112 30.516 55.212 21.987 1.00 25.60 O ATOM 864 CB LEU A 112 29.220 52.790 20.450 1.00 22.90 C ATOM 865 CG LEU A 112 28.674 52.088 19.229 1.00 23.90 C ATOM 866 CD1 LEU A 112 29.453 50.675 19.170 1.00 27.10 C ATOM 867 CD2 LEU A 112 27.202 52.039 18.978 1.00 22.70 C ATOM 868 N THR A 113 28.558 54.760 22.973 1.00 20.20 N ATOM 869 CA THR A 113 28.959 55.099 24.290 1.00 20.60 C ATOM 870 C THR A 113 28.973 53.718 25.003 1.00 21.40 C ATOM 871 O THR A 113 27.780 53.331 25.216 1.00 24.70 O ATOM 872 CB THR A 113 28.264 56.318 24.981 1.00 20.10 C ATOM 873 OG1 THR A 113 28.232 57.279 24.150 1.00 21.00 O ATOM 874 CG2 THR A 113 28.796 56.576 26.371 1.00 15.90 C ATOM 875 N HIS A 114 30.008 53.153 25.452 1.00 23.30 N ATOM 876 CA HIS A 114 30.077 51.918 26.121 1.00 24.30 C ATOM 877 C HIS A 114 30.185 52.281 27.600 1.00 22.50 C ATOM 878 O HIS A 114 31.084 53.000 28.063 1.00 25.80 O ATOM 879 CB HIS A 114 31.177 50.852 25.842 1.00 24.70 C ATOM 880 CG HIS A 114 31.229 50.425 24.466 1.00 26.90 C ATOM 881 ND1 HIS A 114 30.432 49.464 24.025 1.00 29.40 N ATOM 882 CD2 HIS A 114 31.839 50.901 23.355 1.00 30.20 C ATOM 883 CE1 HIS A 114 30.562 49.157 22.715 1.00 30.00 C ATOM 884 NE2 HIS A 114 31.424 50.069 22.267 1.00 31.40 N ATOM 885 N ILE A 115 29.071 51.934 28.313 1.00 24.50 N ATOM 886 CA ILE A 115 29.103 52.281 29.740 1.00 22.20 C ATOM 887 C ILE A 115 29.294 51.095 30.675 1.00 26.20 C ATOM 888 O ILE A 115 28.651 50.061 30.483 1.00 27.80 O ATOM 889 CB ILE A 115 27.528 52.927 30.027 1.00 24.10 C ATOM 890 CG1 ILE A 115 27.309 54.195 29.108 1.00 24.50 C ATOM 891 CG2 ILE A 115 27.388 53.363 31.616 1.00 23.40 C ATOM 892 CD1 ILE A 115 25.929 54.356 28.630 1.00 23.20 C ATOM 893 N ASP A 116 30.017 51.361 31.704 1.00 25.60 N ATOM 894 CA ASP A 116 30.371 50.247 32.734 1.00 25.70 C ATOM 895 C ASP A 116 29.360 50.126 33.632 1.00 26.00 C ATOM 896 O ASP A 116 29.509 50.416 34.794 1.00 27.60 O ATOM 897 CB ASP A 116 31.858 50.384 33.234 1.00 28.10 C ATOM 898 CG ASP A 116 32.832 50.263 32.094 1.00 36.70 C ATOM 899 OD1 ASP A 116 32.925 49.779 30.895 1.00 40.70 O ATOM 900 OD2 ASP A 116 33.858 50.973 32.352 1.00 43.50 O ATOM 901 N ALA A 117 28.213 49.577 33.198 1.00 28.20 N ATOM 902 CA ALA A 117 27.076 49.399 34.073 1.00 29.90 C ATOM 903 C ALA A 117 26.493 48.067 33.771 1.00 30.70 C ATOM 904 O ALA A 117 26.046 47.825 32.631 1.00 29.20 O ATOM 905 CB ALA A 117 25.943 50.473 33.941 1.00 28.40 C ATOM 906 N GLU A 118 26.130 47.341 34.728 1.00 34.00 N ATOM 907 CA GLU A 118 25.468 46.000 34.676 1.00 39.10 C ATOM 908 C GLU A 118 24.046 46.315 34.919 1.00 35.50 C ATOM 909 O GLU A 118 23.533 46.767 35.941 1.00 35.00 O ATOM 910 CB GLU A 118 26.092 45.080 35.684 1.00 42.90 C ATOM 911 CG GLU A 118 27.696 45.064 35.581 1.00 56.30 C ATOM 912 CD GLU A 118 28.367 43.740 36.015 1.00 62.00 C ATOM 913 OE1 GLU A 118 27.780 42.642 35.618 1.00 66.00 O ATOM 914 OE2 GLU A 118 29.453 43.780 36.751 1.00 67.50 O ATOM 915 N VAL A 119 23.244 46.154 33.926 1.00 32.50 N ATOM 916 CA VAL A 119 21.813 46.485 33.963 1.00 34.30 C ATOM 917 C VAL A 119 21.072 45.217 33.565 1.00 38.70 C ATOM 918 O VAL A 119 21.594 44.636 32.580 1.00 39.70 O ATOM 919 CB VAL A 119 21.636 47.631 33.036 1.00 35.30 C ATOM 920 CG1 VAL A 119 20.229 47.970 32.734 1.00 35.50 C ATOM 921 CG2 VAL A 119 22.536 48.883 33.440 1.00 33.00 C ATOM 922 N GLU A 120 19.893 44.999 34.124 1.00 42.90 N ATOM 923 CA GLU A 120 19.213 43.708 33.580 1.00 45.10 C ATOM 924 C GLU A 120 18.444 43.974 32.337 1.00 42.90 C ATOM 925 O GLU A 120 17.744 44.959 32.366 1.00 40.90 O ATOM 926 CB GLU A 120 18.392 43.110 34.676 1.00 54.80 C ATOM 927 CG GLU A 120 18.402 43.159 36.162 1.00 65.80 C ATOM 928 CD GLU A 120 17.311 42.820 37.236 1.00 69.80 C ATOM 929 OE1 GLU A 120 16.015 43.013 37.023 1.00 73.10 O ATOM 930 OE2 GLU A 120 17.805 42.368 38.428 1.00 72.90 O ATOM 931 N GLY A 121 18.481 43.361 31.226 1.00 40.80 N ATOM 932 CA GLY A 121 17.581 43.788 30.160 1.00 43.00 C ATOM 933 C GLY A 121 17.171 42.787 29.056 1.00 44.60 C ATOM 934 O GLY A 121 17.936 41.899 28.718 1.00 45.80 O ATOM 935 N ASP A 122 15.936 43.199 28.424 1.00 47.70 N ATOM 936 CA ASP A 122 15.698 42.142 27.313 1.00 51.80 C ATOM 937 C ASP A 122 16.402 42.489 26.003 1.00 50.30 C ATOM 938 O ASP A 122 16.901 41.576 25.238 1.00 51.40 O ATOM 939 CB ASP A 122 14.081 41.891 27.180 1.00 54.20 C ATOM 940 CG ASP A 122 13.694 41.060 28.468 1.00 55.60 C ATOM 941 OD1 ASP A 122 14.211 39.938 28.703 1.00 57.90 O ATOM 942 OD2 ASP A 122 12.925 41.681 29.255 1.00 55.60 O ATOM 943 N THR A 123 16.425 43.837 25.783 1.00 43.10 N ATOM 944 CA THR A 123 16.919 44.450 24.635 1.00 40.20 C ATOM 945 C THR A 123 18.318 44.741 24.598 1.00 33.50 C ATOM 946 O THR A 123 18.835 45.088 25.496 1.00 30.30 O ATOM 947 CB THR A 123 16.122 45.799 24.209 1.00 41.10 C ATOM 948 OG1 THR A 123 14.789 45.476 24.532 1.00 44.30 O ATOM 949 CG2 THR A 123 16.220 46.033 22.693 1.00 42.50 C ATOM 950 N HIS A 124 18.835 44.394 23.414 1.00 32.50 N ATOM 951 CA HIS A 124 20.327 44.620 23.282 1.00 29.20 C ATOM 952 C HIS A 124 20.536 45.306 21.958 1.00 27.50 C ATOM 953 O HIS A 124 19.721 45.153 21.068 1.00 27.70 O ATOM 954 CB HIS A 124 21.152 43.304 23.076 1.00 32.10 C ATOM 955 CG HIS A 124 20.993 42.384 24.238 1.00 31.40 C ATOM 956 ND1 HIS A 124 21.781 42.279 25.283 1.00 34.80 N ATOM 957 CD2 HIS A 124 19.856 41.657 24.518 1.00 35.30 C ATOM 958 CE1 HIS A 124 21.310 41.625 26.224 1.00 34.60 C ATOM 959 NE2 HIS A 124 20.024 41.221 25.695 1.00 37.00 N ATOM 960 N PHE A 125 21.529 46.041 21.715 1.00 26.50 N ATOM 961 CA PHE A 125 22.033 46.654 20.567 1.00 24.20 C ATOM 962 C PHE A 125 22.214 45.565 19.486 1.00 29.60 C ATOM 963 O PHE A 125 22.732 44.555 20.045 1.00 30.70 O ATOM 964 CB PHE A 125 23.249 47.454 20.810 1.00 22.60 C ATOM 965 CG PHE A 125 23.538 48.293 19.633 1.00 25.40 C ATOM 966 CD1 PHE A 125 22.802 49.520 19.251 1.00 26.90 C ATOM 967 CD2 PHE A 125 24.591 47.906 18.721 1.00 23.70 C ATOM 968 CE1 PHE A 125 23.109 50.295 18.118 1.00 26.20 C ATOM 969 CE2 PHE A 125 24.843 48.616 17.478 1.00 23.30 C ATOM 970 CZ PHE A 125 24.135 49.859 17.257 1.00 24.70 C ATOM 971 N PRO A 126 21.753 45.750 18.316 1.00 29.50 N ATOM 972 CA PRO A 126 22.037 44.531 17.338 1.00 34.70 C ATOM 973 C PRO A 126 23.384 43.893 17.294 1.00 35.30 C ATOM 974 O PRO A 126 24.316 44.733 17.500 1.00 32.80 O ATOM 975 CB PRO A 126 21.599 44.951 15.977 1.00 32.40 C ATOM 976 CG PRO A 126 21.058 46.340 16.051 1.00 31.60 C ATOM 977 CD PRO A 126 20.975 46.759 17.500 1.00 31.00 C ATOM 978 N ASP A 127 23.832 42.699 17.000 1.00 41.40 N ATOM 979 CA ASP A 127 25.202 42.117 16.941 1.00 46.00 C ATOM 980 C ASP A 127 25.785 42.674 15.632 1.00 45.50 C ATOM 981 O ASP A 127 25.118 42.747 14.565 1.00 41.40 O ATOM 982 CB ASP A 127 25.300 40.543 16.551 1.00 55.10 C ATOM 983 CG ASP A 127 26.554 39.857 17.125 1.00 60.40 C ATOM 984 OD1 ASP A 127 27.756 39.695 16.845 1.00 64.80 O ATOM 985 OD2 ASP A 127 26.213 39.154 18.287 1.00 65.80 O ATOM 986 N TYR A 128 26.894 43.110 15.705 1.00 46.00 N ATOM 987 CA TYR A 128 27.747 43.764 14.683 1.00 46.90 C ATOM 988 C TYR A 128 29.122 43.062 15.043 1.00 49.20 C ATOM 989 O TYR A 128 29.621 42.908 16.183 1.00 50.70 O ATOM 990 CB TYR A 128 27.812 45.266 14.749 1.00 42.40 C ATOM 991 CG TYR A 128 28.441 45.855 15.940 1.00 42.00 C ATOM 992 CD1 TYR A 128 27.933 46.025 17.125 1.00 40.10 C ATOM 993 CD2 TYR A 128 29.830 46.130 15.837 1.00 39.30 C ATOM 994 CE1 TYR A 128 28.539 46.396 18.265 1.00 41.80 C ATOM 995 CE2 TYR A 128 30.539 46.630 16.889 1.00 43.40 C ATOM 996 CZ TYR A 128 29.905 46.808 18.074 1.00 42.20 C ATOM 997 OH TYR A 128 30.502 47.228 19.207 1.00 43.70 O ATOM 998 N GLU A 129 29.565 42.747 13.866 1.00 53.50 N ATOM 999 CA GLU A 129 30.944 42.020 13.859 1.00 54.60 C ATOM 1000 C GLU A 129 31.905 43.102 13.815 1.00 56.00 C ATOM 1001 O GLU A 129 31.960 43.651 12.755 1.00 54.00 O ATOM 1002 CB GLU A 129 30.758 40.955 12.674 1.00 52.20 C ATOM 1003 CG GLU A 129 30.758 39.599 13.241 1.00 55.00 C ATOM 1004 N PRO A 130 32.571 43.579 14.874 1.00 63.20 N ATOM 1005 CA PRO A 130 33.517 44.701 14.763 1.00 66.00 C ATOM 1006 C PRO A 130 34.617 44.475 13.741 1.00 66.70 C ATOM 1007 O PRO A 130 35.372 45.476 13.579 1.00 69.90 O ATOM 1008 CB PRO A 130 33.895 45.242 16.139 1.00 66.70 C ATOM 1009 CG PRO A 130 33.564 44.055 17.051 1.00 67.30 C ATOM 1010 CD PRO A 130 32.496 43.126 16.294 1.00 65.30 C ATOM 1011 N ASP A 131 34.687 43.401 13.020 1.00 66.70 N ATOM 1012 CA ASP A 131 35.605 43.070 11.954 1.00 67.30 C ATOM 1013 C ASP A 131 35.209 43.611 10.541 1.00 68.20 C ATOM 1014 O ASP A 131 35.946 43.433 9.401 1.00 73.40 O ATOM 1015 CB ASP A 131 35.447 41.520 11.556 1.00 69.20 C ATOM 1016 N ASP A 132 34.053 44.095 10.394 1.00 62.70 N ATOM 1017 CA ASP A 132 33.405 44.685 9.217 1.00 55.80 C ATOM 1018 C ASP A 132 33.284 46.170 9.445 1.00 48.60 C ATOM 1019 O ASP A 132 32.552 46.711 8.805 1.00 43.60 O ATOM 1020 CB ASP A 132 31.965 43.998 9.335 1.00 61.10 C ATOM 1021 CG ASP A 132 31.578 42.876 8.393 1.00 64.90 C ATOM 1022 OD1 ASP A 132 32.338 42.448 7.400 1.00 64.90 O ATOM 1023 OD2 ASP A 132 30.380 42.432 8.783 1.00 64.90 O ATOM 1024 N TRP A 133 34.016 46.711 10.409 1.00 46.00 N ATOM 1025 CA TRP A 133 33.983 48.059 10.916 1.00 46.90 C ATOM 1026 C TRP A 133 35.326 48.398 11.564 1.00 46.20 C ATOM 1027 O TRP A 133 35.755 47.655 12.380 1.00 51.20 O ATOM 1028 CB TRP A 133 32.902 48.108 12.233 1.00 40.10 C ATOM 1029 CG TRP A 133 31.513 47.865 11.954 1.00 34.80 C ATOM 1030 CD1 TRP A 133 30.805 46.703 11.976 1.00 36.60 C ATOM 1031 CD2 TRP A 133 30.581 48.883 11.483 1.00 34.50 C ATOM 1032 NE1 TRP A 133 29.462 46.864 11.549 1.00 36.80 N ATOM 1033 CE2 TRP A 133 29.374 48.293 11.196 1.00 33.10 C ATOM 1034 CE3 TRP A 133 30.697 50.231 11.247 1.00 33.60 C ATOM 1035 CZ2 TRP A 133 28.227 48.891 10.762 1.00 31.10 C ATOM 1036 CZ3 TRP A 133 29.574 50.788 10.784 1.00 32.00 C ATOM 1037 CH2 TRP A 133 28.376 50.150 10.629 1.00 28.90 C ATOM 1038 N GLU A 134 35.904 49.512 11.255 1.00 50.80 N ATOM 1039 CA GLU A 134 37.074 50.198 11.725 1.00 50.60 C ATOM 1040 C GLU A 134 36.934 51.280 12.880 1.00 49.20 C ATOM 1041 O GLU A 134 36.300 52.265 12.719 1.00 44.50 O ATOM 1042 CB GLU A 134 37.521 50.957 10.490 1.00 51.30 C ATOM 1043 CG GLU A 134 38.915 51.563 10.563 1.00 57.60 C ATOM 1044 CD GLU A 134 39.316 51.805 9.188 1.00 59.30 C ATOM 1045 OE1 GLU A 134 38.635 52.774 8.584 1.00 63.60 O ATOM 1046 OE2 GLU A 134 40.173 50.949 8.835 1.00 63.10 O ATOM 1047 N SER A 135 37.544 51.191 14.109 1.00 47.20 N ATOM 1048 CA SER A 135 37.540 52.088 15.139 1.00 47.10 C ATOM 1049 C SER A 135 38.341 53.202 14.638 1.00 45.30 C ATOM 1050 O SER A 135 39.553 53.040 14.278 1.00 53.70 O ATOM 1051 CB SER A 135 38.118 51.991 16.500 1.00 47.90 C ATOM 1052 OG SER A 135 37.791 50.957 17.279 1.00 53.60 O ATOM 1053 N VAL A 136 37.721 54.292 14.587 1.00 46.40 N ATOM 1054 CA VAL A 136 38.332 55.607 14.116 1.00 42.00 C ATOM 1055 C VAL A 136 38.565 56.334 15.418 1.00 43.30 C ATOM 1056 O VAL A 136 39.427 57.230 15.381 1.00 41.90 O ATOM 1057 CB VAL A 136 37.288 56.156 13.189 1.00 44.80 C ATOM 1058 CG1 VAL A 136 36.808 57.569 13.167 1.00 43.30 C ATOM 1059 CG2 VAL A 136 37.698 55.591 11.799 1.00 42.50 C ATOM 1060 N PHE A 137 37.819 56.173 16.544 1.00 36.50 N ATOM 1061 CA PHE A 137 38.010 57.036 17.713 1.00 33.80 C ATOM 1062 C PHE A 137 37.600 56.245 18.890 1.00 31.10 C ATOM 1063 O PHE A 137 36.640 55.519 18.773 1.00 31.40 O ATOM 1064 CB PHE A 137 37.130 58.223 17.441 1.00 35.10 C ATOM 1065 CG PHE A 137 36.985 59.216 18.611 1.00 36.30 C ATOM 1066 CD1 PHE A 137 37.894 60.177 18.809 1.00 38.60 C ATOM 1067 CD2 PHE A 137 36.002 58.950 19.611 1.00 32.20 C ATOM 1068 CE1 PHE A 137 37.796 60.960 19.927 1.00 37.50 C ATOM 1069 CE2 PHE A 137 35.848 59.781 20.641 1.00 32.90 C ATOM 1070 CZ PHE A 137 36.757 60.726 20.810 1.00 34.30 C ATOM 1071 N SER A 138 38.262 56.342 19.949 1.00 32.80 N ATOM 1072 CA SER A 138 38.034 55.640 21.207 1.00 33.60 C ATOM 1073 C SER A 138 38.598 56.520 22.370 1.00 34.80 C ATOM 1074 O SER A 138 39.740 56.851 22.274 1.00 35.20 O ATOM 1075 CB SER A 138 38.784 54.292 21.303 1.00 36.00 C ATOM 1076 OG SER A 138 38.365 53.759 22.465 1.00 35.90 O ATOM 1077 N GLU A 139 37.763 56.883 23.363 1.00 29.90 N ATOM 1078 CA GLU A 139 38.244 57.666 24.488 1.00 30.70 C ATOM 1079 C GLU A 139 37.456 57.319 25.709 1.00 32.00 C ATOM 1080 O GLU A 139 36.127 57.472 25.731 1.00 25.80 O ATOM 1081 CB GLU A 139 37.945 59.119 24.061 1.00 29.00 C ATOM 1082 CG GLU A 139 38.407 60.209 24.952 1.00 31.70 C ATOM 1083 CD GLU A 139 37.698 61.582 24.657 1.00 35.30 C ATOM 1084 OE1 GLU A 139 36.631 62.106 24.885 1.00 35.40 O ATOM 1085 OE2 GLU A 139 38.458 62.155 23.973 1.00 36.20 O ATOM 1086 N PHE A 140 38.183 56.964 26.754 1.00 27.50 N ATOM 1087 CA PHE A 140 37.591 56.504 27.990 1.00 27.40 C ATOM 1088 C PHE A 140 37.535 57.634 28.975 1.00 26.10 C ATOM 1089 O PHE A 140 38.430 58.457 29.005 1.00 26.80 O ATOM 1090 CB PHE A 140 38.528 55.414 28.497 1.00 28.00 C ATOM 1091 CG PHE A 140 38.104 54.824 29.851 1.00 19.90 C ATOM 1092 CD1 PHE A 140 37.111 53.815 29.807 1.00 20.50 C ATOM 1093 CD2 PHE A 140 38.742 55.285 31.006 1.00 20.30 C ATOM 1094 CE1 PHE A 140 36.663 53.331 30.976 1.00 25.50 C ATOM 1095 CE2 PHE A 140 38.192 54.768 32.146 1.00 25.50 C ATOM 1096 CZ PHE A 140 37.283 53.823 32.138 1.00 20.10 C ATOM 1097 N HIS A 141 36.524 57.432 29.755 1.00 23.40 N ATOM 1098 CA HIS A 141 36.458 58.401 30.836 1.00 21.90 C ATOM 1099 C HIS A 141 36.099 57.811 32.109 1.00 23.20 C ATOM 1100 O HIS A 141 35.219 56.899 32.190 1.00 26.30 O ATOM 1101 CB HIS A 141 35.330 59.515 30.520 1.00 24.10 C ATOM 1102 CG HIS A 141 35.652 60.298 29.314 1.00 22.00 C ATOM 1103 ND1 HIS A 141 36.197 61.598 29.593 1.00 25.70 N ATOM 1104 CD2 HIS A 141 35.521 59.959 28.048 1.00 22.80 C ATOM 1105 CE1 HIS A 141 36.486 62.082 28.394 1.00 26.90 C ATOM 1106 NE2 HIS A 141 36.020 61.081 27.563 1.00 26.50 N ATOM 1107 N ASP A 142 36.547 58.167 33.227 1.00 25.60 N ATOM 1108 CA ASP A 142 36.244 57.739 34.522 1.00 23.40 C ATOM 1109 C ASP A 142 34.874 58.449 35.029 1.00 28.00 C ATOM 1110 O ASP A 142 34.696 59.450 34.485 1.00 27.50 O ATOM 1111 CB ASP A 142 37.339 58.134 35.596 1.00 28.90 C ATOM 1112 CG ASP A 142 38.458 56.939 35.684 1.00 28.10 C ATOM 1113 OD1 ASP A 142 38.183 55.769 36.066 1.00 35.30 O ATOM 1114 OD2 ASP A 142 39.516 57.464 35.243 1.00 33.80 O ATOM 1115 N ALA A 143 34.235 57.779 35.875 1.00 25.90 N ATOM 1116 CA ALA A 143 32.991 58.288 36.567 1.00 25.40 C ATOM 1117 C ALA A 143 33.387 59.491 37.324 1.00 30.20 C ATOM 1118 O ALA A 143 34.729 59.539 37.641 1.00 28.10 O ATOM 1119 CB ALA A 143 32.483 57.230 37.700 1.00 28.10 C ATOM 1120 N ASP A 144 32.860 60.467 37.744 1.00 23.00 N ATOM 1121 CA ASP A 144 33.009 61.646 38.494 1.00 27.60 C ATOM 1122 C ASP A 144 31.933 62.155 39.266 1.00 24.50 C ATOM 1123 O ASP A 144 30.791 61.501 39.310 1.00 25.70 O ATOM 1124 CB ASP A 144 33.760 62.623 37.479 1.00 27.50 C ATOM 1125 CG ASP A 144 32.804 63.245 36.427 1.00 27.10 C ATOM 1126 OD1 ASP A 144 31.588 63.301 36.552 1.00 28.50 O ATOM 1127 OD2 ASP A 144 33.471 63.737 35.515 1.00 29.00 O ATOM 1128 N ALA A 145 31.821 63.317 39.870 1.00 23.70 N ATOM 1129 CA ALA A 145 30.809 63.939 40.605 1.00 26.60 C ATOM 1130 C ALA A 145 29.425 64.141 39.855 1.00 21.80 C ATOM 1131 O ALA A 145 28.474 64.157 40.605 1.00 25.90 O ATOM 1132 CB ALA A 145 31.466 65.029 41.429 1.00 25.70 C ATOM 1133 N GLN A 146 29.630 64.270 38.604 1.00 24.10 N ATOM 1134 CA GLN A 146 28.344 64.399 37.677 1.00 23.70 C ATOM 1135 C GLN A 146 28.045 63.253 36.949 1.00 22.30 C ATOM 1136 O GLN A 146 26.922 63.132 36.375 1.00 22.90 O ATOM 1137 CB GLN A 146 28.903 65.416 36.736 1.00 30.20 C ATOM 1138 CG GLN A 146 28.320 66.764 37.258 1.00 35.50 C ATOM 1139 CD GLN A 146 29.206 67.410 38.156 1.00 41.90 C ATOM 1140 OE1 GLN A 146 30.595 67.313 38.016 1.00 44.30 O ATOM 1141 NE2 GLN A 146 28.451 67.959 39.097 1.00 44.10 N ATOM 1142 N ASN A 147 28.949 62.252 36.677 1.00 23.00 N ATOM 1143 CA ASN A 147 28.782 61.073 35.853 1.00 23.70 C ATOM 1144 C ASN A 147 28.875 59.846 36.714 1.00 25.90 C ATOM 1145 O ASN A 147 29.910 59.620 37.310 1.00 21.20 O ATOM 1146 CB ASN A 147 29.788 61.073 34.684 1.00 24.60 C ATOM 1147 CG ASN A 147 29.313 62.090 33.720 1.00 23.60 C ATOM 1148 OD1 ASN A 147 28.488 62.130 32.837 1.00 22.80 O ATOM 1149 ND2 ASN A 147 29.956 63.204 33.882 1.00 26.20 N ATOM 1150 N SER A 148 27.831 59.038 36.868 1.00 20.20 N ATOM 1151 CA SER A 148 27.644 57.876 37.633 1.00 17.40 C ATOM 1152 C SER A 148 28.549 56.713 37.368 1.00 17.30 C ATOM 1153 O SER A 148 28.917 55.963 38.310 1.00 22.50 O ATOM 1154 CB SER A 148 26.204 57.464 37.655 1.00 18.00 C ATOM 1155 OG SER A 148 25.780 57.036 36.353 1.00 20.10 O ATOM 1156 N HIS A 149 28.987 56.520 36.155 1.00 18.80 N ATOM 1157 CA HIS A 149 29.737 55.365 35.794 1.00 16.80 C ATOM 1158 C HIS A 149 30.823 55.793 34.816 1.00 18.60 C ATOM 1159 O HIS A 149 30.669 56.883 34.205 1.00 20.80 O ATOM 1160 CB HIS A 149 28.917 54.364 34.912 1.00 20.30 C ATOM 1161 CG HIS A 149 27.649 53.864 35.662 1.00 24.10 C ATOM 1162 ND1 HIS A 149 26.507 54.534 35.971 1.00 22.20 N ATOM 1163 CD2 HIS A 149 27.621 52.717 36.184 1.00 23.40 C ATOM 1164 CE1 HIS A 149 25.747 53.848 36.706 1.00 22.70 C ATOM 1165 NE2 HIS A 149 26.353 52.669 36.773 1.00 23.90 N ATOM 1166 N SER A 150 31.853 54.945 34.617 1.00 22.20 N ATOM 1167 CA SER A 150 32.832 54.962 33.573 1.00 22.70 C ATOM 1168 C SER A 150 32.142 54.768 32.330 1.00 19.10 C ATOM 1169 O SER A 150 31.191 53.993 32.013 1.00 20.80 O ATOM 1170 CB SER A 150 34.081 54.187 33.941 1.00 20.00 C ATOM 1171 OG SER A 150 34.748 54.727 35.044 1.00 20.00 O ATOM 1172 N TYR A 151 32.655 55.252 31.248 1.00 19.00 N ATOM 1173 CA TYR A 151 32.310 55.317 29.873 1.00 19.10 C ATOM 1174 C TYR A 151 33.289 55.511 28.916 1.00 23.50 C ATOM 1175 O TYR A 151 34.198 56.294 29.071 1.00 23.50 O ATOM 1176 CB TYR A 151 31.042 56.302 29.770 1.00 19.90 C ATOM 1177 CG TYR A 151 31.373 57.763 30.027 1.00 24.60 C ATOM 1178 CD1 TYR A 151 31.373 58.263 31.314 1.00 23.10 C ATOM 1179 CD2 TYR A 151 31.788 58.708 29.012 1.00 21.20 C ATOM 1180 CE1 TYR A 151 31.853 59.628 31.726 1.00 26.80 C ATOM 1181 CE2 TYR A 151 32.161 59.902 29.350 1.00 22.00 C ATOM 1182 CZ TYR A 151 32.203 60.346 30.660 1.00 23.70 C ATOM 1183 OH TYR A 151 32.613 61.654 30.917 1.00 22.60 O ATOM 1184 N CYS A 152 33.182 55.002 27.842 1.00 20.20 N ATOM 1185 CA CYS A 152 33.899 54.970 26.563 1.00 23.50 C ATOM 1186 C CYS A 152 33.331 55.470 25.452 1.00 20.90 C ATOM 1187 O CYS A 152 32.338 54.719 24.996 1.00 26.30 O ATOM 1188 CB CYS A 152 34.613 53.573 26.526 1.00 25.90 C ATOM 1189 SG CYS A 152 36.034 53.759 25.290 1.00 36.00 S ATOM 1190 N PHE A 153 33.569 56.463 24.724 1.00 21.10 N ATOM 1191 CA PHE A 153 33.163 56.923 23.436 1.00 20.20 C ATOM 1192 C PHE A 153 33.774 56.302 22.311 1.00 22.70 C ATOM 1193 O PHE A 153 35.032 56.350 22.443 1.00 25.40 O ATOM 1194 CB PHE A 153 33.191 58.490 23.201 1.00 19.10 C ATOM 1195 CG PHE A 153 32.459 59.305 24.216 1.00 21.20 C ATOM 1196 CD1 PHE A 153 31.094 59.135 24.503 1.00 23.00 C ATOM 1197 CD2 PHE A 153 33.158 60.403 24.760 1.00 19.80 C ATOM 1198 CE1 PHE A 153 30.446 59.870 25.444 1.00 22.30 C ATOM 1199 CE2 PHE A 153 32.529 61.218 25.790 1.00 22.30 C ATOM 1200 CZ PHE A 153 31.154 60.920 26.121 1.00 21.20 C ATOM 1201 N LYS A 154 33.116 55.842 21.288 1.00 27.00 N ATOM 1202 CA LYS A 154 33.676 55.099 20.133 1.00 26.40 C ATOM 1203 C LYS A 154 33.065 55.414 18.839 1.00 27.50 C ATOM 1204 O LYS A 154 31.825 55.607 18.861 1.00 22.10 O ATOM 1205 CB LYS A 154 33.545 53.549 20.354 1.00 29.50 C ATOM 1206 CG LYS A 154 34.543 53.097 21.369 1.00 35.20 C ATOM 1207 CD LYS A 154 34.841 51.724 21.715 1.00 42.50 C ATOM 1208 CE LYS A 154 36.132 51.167 22.451 1.00 43.30 C ATOM 1209 NZ LYS A 154 37.190 50.885 21.244 1.00 51.00 N ATOM 1210 N ILE A 155 33.713 55.632 17.691 1.00 25.90 N ATOM 1211 CA ILE A 155 33.284 55.906 16.463 1.00 26.60 C ATOM 1212 C ILE A 155 33.778 54.744 15.587 1.00 30.80 C ATOM 1213 O ILE A 155 35.013 54.590 15.668 1.00 32.00 O ATOM 1214 CB ILE A 155 33.601 57.262 15.624 1.00 24.30 C ATOM 1215 CG1 ILE A 155 32.972 58.272 16.595 1.00 23.30 C ATOM 1216 CG2 ILE A 155 32.702 57.384 14.432 1.00 25.80 C ATOM 1217 CD1 ILE A 155 33.391 59.838 16.433 1.00 23.00 C ATOM 1218 N LEU A 156 32.925 54.090 14.896 1.00 31.50 N ATOM 1219 CA LEU A 156 33.270 52.992 14.006 1.00 27.90 C ATOM 1220 C LEU A 156 32.846 53.194 12.711 1.00 31.00 C ATOM 1221 O LEU A 156 31.718 53.759 12.461 1.00 30.50 O ATOM 1222 CB LEU A 156 32.664 51.748 14.594 1.00 31.00 C ATOM 1223 CG LEU A 156 33.266 51.030 15.654 1.00 33.60 C ATOM 1224 CD1 LEU A 156 33.811 51.652 16.875 1.00 41.90 C ATOM 1225 CD2 LEU A 156 32.534 49.811 16.036 1.00 39.70 C ATOM 1226 N GLU A 157 33.606 52.976 11.600 1.00 32.50 N ATOM 1227 CA GLU A 157 33.298 53.202 10.225 1.00 38.00 C ATOM 1228 C GLU A 157 33.242 51.829 9.533 1.00 39.40 C ATOM 1229 O GLU A 157 34.067 50.998 9.828 1.00 41.20 O ATOM 1230 CB GLU A 157 34.310 53.936 9.504 1.00 41.80 C ATOM 1231 CG GLU A 157 34.193 55.317 9.864 1.00 49.80 C ATOM 1232 CD GLU A 157 34.911 56.479 9.372 1.00 53.70 C ATOM 1233 OE1 GLU A 157 35.410 56.245 8.224 1.00 57.50 O ATOM 1234 OE2 GLU A 157 35.009 57.634 10.034 1.00 55.50 O ATOM 1235 N ARG A 158 32.189 51.684 8.812 1.00 42.70 N ATOM 1236 CA ARG A 158 31.849 50.465 8.062 1.00 42.50 C ATOM 1237 C ARG A 158 32.860 50.505 6.804 1.00 44.50 C ATOM 1238 O ARG A 158 32.739 51.377 5.907 1.00 43.90 O ATOM 1239 CB ARG A 158 30.525 50.352 7.305 1.00 41.10 C ATOM 1240 CG ARG A 158 30.189 48.786 7.231 1.00 41.50 C ATOM 1241 CD ARG A 158 28.814 48.971 6.554 1.00 48.20 C ATOM 1242 NE ARG A 158 28.115 47.777 7.282 1.00 52.40 N ATOM 1243 CZ ARG A 158 26.861 47.801 7.812 1.00 50.90 C ATOM 1244 NH1 ARG A 158 25.924 48.665 7.731 1.00 51.40 N ATOM 1245 NH2 ARG A 158 26.498 46.687 8.584 1.00 56.00 N ATOM 1246 N ARG A 159 33.592 49.480 7.054 1.00 49.80 N ATOM 1247 CA ARG A 159 34.659 49.036 6.032 1.00 58.70 C ATOM 1248 C ARG A 159 33.951 47.793 5.282 1.00 62.30 C ATOM 1249 O ARG A 159 33.704 48.253 3.980 1.00 67.20 O ATOM 1250 CB ARG A 159 35.899 48.487 6.547 1.00 57.00 C ATOM 1251 CG ARG A 159 36.216 47.712 7.812 1.00 58.60 C ATOM 1252 OXT ARG A 159 33.513 46.695 5.892 1.00 64.50 O TER 1253 ARG A 159 ATOM 1254 N MET B 1 11.228 77.720 60.974 1.00 34.80 N ATOM 1255 CA MET B 1 11.569 76.420 61.334 1.00 32.30 C ATOM 1256 C MET B 1 12.711 75.685 60.275 1.00 26.50 C ATOM 1257 O MET B 1 12.645 76.347 59.223 1.00 32.30 O ATOM 1258 CB MET B 1 10.357 75.548 61.364 1.00 33.20 C ATOM 1259 CG MET B 1 10.040 74.402 60.584 1.00 41.50 C ATOM 1260 SD MET B 1 8.623 73.707 59.981 1.00 48.60 S ATOM 1261 CE MET B 1 8.385 74.749 58.532 1.00 47.30 C ATOM 1262 N ILE B 2 13.181 74.611 60.871 1.00 27.80 N ATOM 1263 CA ILE B 2 14.058 73.998 59.915 1.00 27.70 C ATOM 1264 C ILE B 2 13.526 72.658 59.370 1.00 24.60 C ATOM 1265 O ILE B 2 13.167 71.810 60.150 1.00 25.60 O ATOM 1266 CB ILE B 2 15.461 73.699 60.547 1.00 28.20 C ATOM 1267 CG1 ILE B 2 16.006 75.306 60.915 1.00 27.40 C ATOM 1268 CG2 ILE B 2 16.584 72.868 59.782 1.00 27.70 C ATOM 1269 CD1 ILE B 2 17.017 75.249 61.908 1.00 32.00 C ATOM 1270 N SER B 3 13.778 72.432 58.098 1.00 22.40 N ATOM 1271 CA SER B 3 13.438 71.229 57.399 1.00 19.80 C ATOM 1272 C SER B 3 14.496 70.640 56.678 1.00 21.90 C ATOM 1273 O SER B 3 15.461 71.358 56.126 1.00 23.60 O ATOM 1274 CB SER B 3 12.338 71.584 56.354 1.00 21.30 C ATOM 1275 OG SER B 3 11.308 72.109 57.016 1.00 24.00 O ATOM 1276 N LEU B 4 14.719 69.267 56.693 1.00 19.80 N ATOM 1277 CA LEU B 4 15.670 68.573 55.861 1.00 18.10 C ATOM 1278 C LEU B 4 15.153 67.951 54.604 1.00 19.90 C ATOM 1279 O LEU B 4 13.960 67.418 54.765 1.00 20.40 O ATOM 1280 CB LEU B 4 16.491 67.491 56.524 1.00 20.00 C ATOM 1281 CG LEU B 4 17.455 68.097 57.649 1.00 24.70 C ATOM 1282 CD1 LEU B 4 17.264 69.219 58.458 1.00 25.60 C ATOM 1283 CD2 LEU B 4 17.870 66.877 58.495 1.00 26.10 C ATOM 1284 N ILE B 5 15.656 68.064 53.463 1.00 17.20 N ATOM 1285 CA ILE B 5 15.125 67.451 52.206 1.00 14.50 C ATOM 1286 C ILE B 5 16.174 66.538 51.749 1.00 14.40 C ATOM 1287 O ILE B 5 17.330 66.942 51.558 1.00 18.20 O ATOM 1288 CB ILE B 5 14.542 68.605 51.404 1.00 16.40 C ATOM 1289 CG1 ILE B 5 13.969 67.661 50.124 1.00 13.70 C ATOM 1290 CG2 ILE B 5 15.619 69.598 50.926 1.00 17.50 C ATOM 1291 CD1 ILE B 5 12.981 68.516 49.190 1.00 15.40 C ATOM 1292 N ALA B 6 15.889 65.287 51.477 1.00 16.90 N ATOM 1293 CA ALA B 6 16.859 64.318 51.065 1.00 16.20 C ATOM 1294 C ALA B 6 16.388 63.293 50.168 1.00 18.90 C ATOM 1295 O ALA B 6 15.120 62.841 50.234 1.00 14.70 O ATOM 1296 CB ALA B 6 17.577 63.576 52.389 1.00 18.80 C ATOM 1297 N ALA B 7 16.985 62.615 49.278 1.00 17.10 N ATOM 1298 CA ALA B 7 16.770 61.468 48.454 1.00 19.00 C ATOM 1299 C ALA B 7 17.423 60.338 49.197 1.00 19.50 C ATOM 1300 O ALA B 7 18.751 60.427 49.065 1.00 17.00 O ATOM 1301 CB ALA B 7 17.111 61.767 46.917 1.00 19.50 C ATOM 1302 N LEU B 8 16.994 59.240 49.528 1.00 17.00 N ATOM 1303 CA LEU B 8 17.614 58.070 50.146 1.00 18.20 C ATOM 1304 C LEU B 8 17.455 56.843 49.432 1.00 19.30 C ATOM 1305 O LEU B 8 16.323 56.479 48.991 1.00 21.80 O ATOM 1306 CB LEU B 8 16.868 57.828 51.507 1.00 24.20 C ATOM 1307 CG LEU B 8 17.246 58.562 52.713 1.00 26.90 C ATOM 1308 CD1 LEU B 8 17.339 60.112 52.654 1.00 25.70 C ATOM 1309 CD2 LEU B 8 16.672 58.167 54.074 1.00 25.20 C ATOM 1310 N ALA B 9 18.444 56.068 49.072 1.00 19.40 N ATOM 1311 CA ALA B 9 18.397 54.744 48.410 1.00 18.90 C ATOM 1312 C ALA B 9 18.178 53.912 49.668 1.00 17.50 C ATOM 1313 O ALA B 9 17.861 54.106 50.852 1.00 19.60 O ATOM 1314 CB ALA B 9 19.660 54.477 47.711 1.00 20.40 C ATOM 1315 N VAL B 10 18.010 52.556 49.388 1.00 20.80 N ATOM 1316 CA VAL B 10 17.856 51.514 50.477 1.00 25.70 C ATOM 1317 C VAL B 10 19.105 51.660 51.455 1.00 23.70 C ATOM 1318 O VAL B 10 20.229 52.120 51.183 1.00 24.10 O ATOM 1319 CB VAL B 10 18.047 50.150 49.844 1.00 25.20 C ATOM 1320 CG1 VAL B 10 17.870 48.907 50.896 1.00 32.50 C ATOM 1321 CG2 VAL B 10 16.607 49.819 49.087 1.00 30.40 C ATOM 1322 N ASP B 11 18.779 51.466 52.676 1.00 24.20 N ATOM 1323 CA ASP B 11 19.669 51.555 53.802 1.00 26.30 C ATOM 1324 C ASP B 11 20.168 52.968 54.089 1.00 23.70 C ATOM 1325 O ASP B 11 21.105 53.266 54.677 1.00 27.00 O ATOM 1326 CB ASP B 11 20.993 50.651 53.662 1.00 34.60 C ATOM 1327 CG ASP B 11 20.653 49.157 53.831 1.00 39.90 C ATOM 1328 OD1 ASP B 11 19.763 48.681 54.420 1.00 39.40 O ATOM 1329 OD2 ASP B 11 21.492 48.463 53.140 1.00 46.50 O ATOM 1330 N ARG B 12 19.273 53.920 53.559 1.00 24.30 N ATOM 1331 CA ARG B 12 19.586 55.236 53.905 1.00 23.00 C ATOM 1332 C ARG B 12 20.839 55.825 53.250 1.00 22.30 C ATOM 1333 O ARG B 12 21.245 56.899 53.618 1.00 23.00 O ATOM 1334 CB ARG B 12 19.539 55.607 55.376 1.00 29.50 C ATOM 1335 CG ARG B 12 18.434 55.083 56.325 1.00 31.30 C ATOM 1336 CD ARG B 12 18.663 55.963 57.612 1.00 33.30 C ATOM 1337 NE ARG B 12 19.548 55.123 58.429 1.00 42.10 N ATOM 1338 CZ ARG B 12 20.704 54.784 58.701 1.00 42.60 C ATOM 1339 NH1 ARG B 12 21.762 55.680 59.113 1.00 45.50 N ATOM 1340 NH2 ARG B 12 21.105 53.476 58.385 1.00 48.00 N ATOM 1341 N VAL B 13 21.226 55.365 52.110 1.00 21.10 N ATOM 1342 CA VAL B 13 22.354 55.785 51.301 1.00 21.80 C ATOM 1343 C VAL B 13 21.977 57.149 50.646 1.00 23.20 C ATOM 1344 O VAL B 13 20.858 57.166 50.146 1.00 21.60 O ATOM 1345 CB VAL B 13 22.746 54.719 50.197 1.00 23.40 C ATOM 1346 CG1 VAL B 13 23.878 55.228 49.359 1.00 21.50 C ATOM 1347 CG2 VAL B 13 23.389 53.557 51.117 1.00 26.10 C ATOM 1348 N ILE B 14 22.816 58.102 50.830 1.00 22.50 N ATOM 1349 CA ILE B 14 22.555 59.410 50.344 1.00 21.10 C ATOM 1350 C ILE B 14 23.603 59.870 49.396 1.00 25.90 C ATOM 1351 O ILE B 14 23.412 60.702 48.469 1.00 23.50 O ATOM 1352 CB ILE B 14 22.168 60.564 51.264 1.00 19.90 C ATOM 1353 CG1 ILE B 14 23.417 60.758 52.323 1.00 23.10 C ATOM 1354 CG2 ILE B 14 20.853 60.338 52.022 1.00 18.10 C ATOM 1355 CD1 ILE B 14 23.412 62.106 53.103 1.00 24.40 C ATOM 1356 N GLY B 15 24.834 59.256 49.322 1.00 21.90 N ATOM 1357 CA GLY B 15 25.971 59.660 48.483 1.00 23.70 C ATOM 1358 C GLY B 15 26.983 58.570 48.277 1.00 21.70 C ATOM 1359 O GLY B 15 26.997 57.755 49.116 1.00 22.80 O ATOM 1360 N MET B 16 27.486 58.586 47.167 1.00 29.50 N ATOM 1361 CA MET B 16 28.474 57.585 46.556 1.00 29.10 C ATOM 1362 C MET B 16 29.653 58.481 46.335 1.00 27.20 C ATOM 1363 O MET B 16 29.798 59.717 46.365 1.00 27.90 O ATOM 1364 CB MET B 16 28.017 56.875 45.254 1.00 29.20 C ATOM 1365 CG MET B 16 27.062 55.753 45.931 1.00 32.30 C ATOM 1366 SD MET B 16 26.055 55.010 44.658 1.00 39.90 S ATOM 1367 CE MET B 16 27.253 53.678 44.077 1.00 36.50 C ATOM 1368 N GLU B 17 30.777 57.828 45.887 1.00 34.40 N ATOM 1369 CA GLU B 17 31.919 58.756 45.556 1.00 37.60 C ATOM 1370 C GLU B 17 31.727 59.555 44.268 1.00 35.20 C ATOM 1371 O GLU B 17 32.147 60.637 43.967 1.00 39.20 O ATOM 1372 CB GLU B 17 33.056 57.723 45.166 1.00 43.20 C ATOM 1373 CG GLU B 17 33.690 56.770 45.887 1.00 52.10 C ATOM 1374 CD GLU B 17 34.967 55.882 45.497 1.00 55.90 C ATOM 1375 OE1 GLU B 17 35.605 56.455 44.496 1.00 55.80 O ATOM 1376 OE2 GLU B 17 34.934 54.873 46.453 1.00 58.00 O ATOM 1377 N ASN B 18 30.898 58.861 43.356 1.00 32.30 N ATOM 1378 CA ASN B 18 30.618 59.620 42.032 1.00 26.00 C ATOM 1379 C ASN B 18 29.066 59.854 42.135 1.00 26.50 C ATOM 1380 O ASN B 18 28.367 59.709 42.988 1.00 23.40 O ATOM 1381 CB ASN B 18 30.902 58.594 41.069 1.00 28.50 C ATOM 1382 CG ASN B 18 32.552 58.191 41.032 1.00 30.10 C ATOM 1383 OD1 ASN B 18 33.298 59.095 40.995 1.00 33.10 O ATOM 1384 ND2 ASN B 18 32.366 56.818 41.083 1.00 31.40 N ATOM 1385 N ALA B 19 28.595 60.395 40.966 1.00 24.40 N ATOM 1386 CA ALA B 19 27.122 60.702 40.796 1.00 23.10 C ATOM 1387 C ALA B 19 26.265 59.474 41.127 1.00 23.60 C ATOM 1388 O ALA B 19 26.773 58.385 40.892 1.00 21.30 O ATOM 1389 CB ALA B 19 26.843 61.267 39.509 1.00 20.60 C ATOM 1390 N MET B 20 25.104 59.628 41.753 1.00 21.60 N ATOM 1391 CA MET B 20 24.111 58.586 42.047 1.00 21.40 C ATOM 1392 C MET B 20 23.697 58.094 40.811 1.00 19.30 C ATOM 1393 O MET B 20 23.510 58.659 39.818 1.00 21.90 O ATOM 1394 CB MET B 20 23.119 58.788 43.025 1.00 25.40 C ATOM 1395 CG MET B 20 23.482 59.499 44.342 1.00 31.30 C ATOM 1396 SD MET B 20 24.302 58.368 45.409 1.00 31.00 S ATOM 1397 CE MET B 20 22.918 57.634 46.196 1.00 35.70 C ATOM 1398 N PRO B 21 23.519 56.673 40.671 1.00 19.10 N ATOM 1399 CA PRO B 21 23.170 56.003 39.428 1.00 21.50 C ATOM 1400 C PRO B 21 21.641 55.858 39.244 1.00 21.30 C ATOM 1401 O PRO B 21 21.152 54.752 39.244 1.00 25.90 O ATOM 1402 CB PRO B 21 23.916 54.679 39.575 1.00 21.90 C ATOM 1403 CG PRO B 21 23.687 54.348 41.024 1.00 24.60 C ATOM 1404 CD PRO B 21 23.766 55.680 41.863 1.00 20.50 C ATOM 1405 N TRP B 22 21.044 56.988 39.119 1.00 20.40 N ATOM 1406 CA TRP B 22 19.609 56.988 38.854 1.00 17.40 C ATOM 1407 C TRP B 22 19.408 58.336 38.134 1.00 19.70 C ATOM 1408 O TRP B 22 20.140 59.281 38.082 1.00 21.50 O ATOM 1409 CB TRP B 22 18.910 56.972 40.193 1.00 20.40 C ATOM 1410 CG TRP B 22 19.213 57.900 41.260 1.00 21.90 C ATOM 1411 CD1 TRP B 22 19.096 59.232 41.113 1.00 25.40 C ATOM 1412 CD2 TRP B 22 19.474 57.690 42.569 1.00 23.60 C ATOM 1413 NE1 TRP B 22 19.245 59.927 42.348 1.00 27.00 N ATOM 1414 CE2 TRP B 22 19.539 58.966 43.239 1.00 22.00 C ATOM 1415 CE3 TRP B 22 19.613 56.560 43.349 1.00 26.00 C ATOM 1416 CZ2 TRP B 22 19.721 59.184 44.599 1.00 27.10 C ATOM 1417 CZ3 TRP B 22 19.879 56.826 44.813 1.00 28.40 C ATOM 1418 CH2 TRP B 22 19.879 57.989 45.225 1.00 24.80 C ATOM 1419 N ASN B 23 18.360 58.393 37.442 1.00 20.50 N ATOM 1420 CA ASN B 23 17.842 59.434 36.699 1.00 18.90 C ATOM 1421 C ASN B 23 16.295 59.628 37.111 1.00 17.50 C ATOM 1422 O ASN B 23 15.484 58.885 36.648 1.00 17.30 O ATOM 1423 CB ASN B 23 18.085 58.901 35.250 1.00 22.40 C ATOM 1424 CG ASN B 23 17.786 60.112 34.411 1.00 29.80 C ATOM 1425 OD1 ASN B 23 17.507 61.291 34.522 1.00 29.80 O ATOM 1426 ND2 ASN B 23 17.605 60.040 33.080 1.00 32.90 N ATOM 1427 N LEU B 24 16.337 60.718 37.964 1.00 15.60 N ATOM 1428 CA LEU B 24 15.008 60.984 38.612 1.00 17.10 C ATOM 1429 C LEU B 24 14.514 62.373 38.590 1.00 16.70 C ATOM 1430 O LEU B 24 14.435 63.107 39.472 1.00 16.60 O ATOM 1431 CB LEU B 24 14.943 60.387 40.046 1.00 20.30 C ATOM 1432 CG LEU B 24 15.353 58.966 40.333 1.00 25.50 C ATOM 1433 CD1 LEU B 24 15.335 58.950 41.892 1.00 23.40 C ATOM 1434 CD2 LEU B 24 14.072 58.183 39.789 1.00 18.90 C ATOM 1435 N PRO B 25 14.123 62.744 37.324 1.00 16.10 N ATOM 1436 CA PRO B 25 13.629 64.084 37.163 1.00 17.00 C ATOM 1437 C PRO B 25 12.477 64.447 37.964 1.00 14.10 C ATOM 1438 O PRO B 25 12.123 65.545 38.442 1.00 13.50 O ATOM 1439 CB PRO B 25 13.275 64.213 35.728 1.00 14.30 C ATOM 1440 CG PRO B 25 13.233 62.897 35.125 1.00 21.10 C ATOM 1441 CD PRO B 25 14.202 62.106 35.927 1.00 18.10 C ATOM 1442 N ALA B 26 11.639 63.398 38.332 1.00 11.80 N ATOM 1443 CA ALA B 26 10.539 63.592 39.274 1.00 12.90 C ATOM 1444 C ALA B 26 10.860 64.100 40.539 1.00 15.40 C ATOM 1445 O ALA B 26 10.264 64.827 41.304 1.00 15.40 O ATOM 1446 CB ALA B 26 9.434 62.486 39.207 1.00 18.70 C ATOM 1447 N ASP B 27 12.011 63.495 41.083 1.00 14.50 N ATOM 1448 CA ASP B 27 12.655 63.866 42.363 1.00 16.60 C ATOM 1449 C ASP B 27 13.149 65.336 42.238 1.00 16.30 C ATOM 1450 O ASP B 27 12.995 65.989 43.283 1.00 15.90 O ATOM 1451 CB ASP B 27 13.685 62.873 42.863 1.00 15.00 C ATOM 1452 CG ASP B 27 14.155 63.301 44.187 1.00 14.40 C ATOM 1453 OD1 ASP B 27 13.610 63.519 45.210 1.00 16.00 O ATOM 1454 OD2 ASP B 27 15.395 63.769 43.996 1.00 18.30 O ATOM 1455 N LEU B 28 13.811 65.707 41.201 1.00 16.40 N ATOM 1456 CA LEU B 28 14.197 67.184 41.076 1.00 15.90 C ATOM 1457 C LEU B 28 13.032 68.088 40.988 1.00 14.90 C ATOM 1458 O LEU B 28 13.279 69.114 41.576 1.00 16.80 O ATOM 1459 CB LEU B 28 15.181 67.176 39.803 1.00 15.40 C ATOM 1460 CG LEU B 28 16.519 66.555 40.134 1.00 19.60 C ATOM 1461 CD1 LEU B 28 17.367 66.700 38.796 1.00 23.00 C ATOM 1462 CD2 LEU B 28 17.483 67.095 41.355 1.00 21.10 C ATOM 1463 N ALA B 29 11.965 67.741 40.377 1.00 15.60 N ATOM 1464 CA ALA B 29 10.776 68.670 40.311 1.00 17.00 C ATOM 1465 C ALA B 29 10.212 68.565 41.701 1.00 19.20 C ATOM 1466 O ALA B 29 9.923 69.760 42.150 1.00 15.90 O ATOM 1467 CB ALA B 29 9.765 67.967 39.310 1.00 15.50 C ATOM 1468 N TRP B 30 10.194 67.661 42.562 1.00 15.70 N ATOM 1469 CA TRP B 30 9.737 67.628 43.908 1.00 16.10 C ATOM 1470 C TRP B 30 10.683 68.492 44.688 1.00 12.00 C ATOM 1471 O TRP B 30 10.291 69.380 45.570 1.00 17.70 O ATOM 1472 CB TRP B 30 9.672 66.240 44.423 1.00 15.30 C ATOM 1473 CG TRP B 30 9.811 66.030 45.960 1.00 16.40 C ATOM 1474 CD1 TRP B 30 10.800 65.788 46.850 1.00 19.20 C ATOM 1475 CD2 TRP B 30 8.581 65.998 46.769 1.00 20.30 C ATOM 1476 NE1 TRP B 30 10.305 65.626 48.027 1.00 16.40 N ATOM 1477 CE2 TRP B 30 8.940 65.699 48.152 1.00 17.00 C ATOM 1478 CE3 TRP B 30 7.164 66.175 46.497 1.00 18.70 C ATOM 1479 CZ2 TRP B 30 7.961 65.618 49.168 1.00 18.50 C ATOM 1480 CZ3 TRP B 30 6.260 66.078 47.483 1.00 20.50 C ATOM 1481 CH2 TRP B 30 6.689 65.804 48.792 1.00 19.50 C ATOM 1482 N PHE B 31 11.932 68.411 44.629 1.00 17.60 N ATOM 1483 CA PHE B 31 13.037 69.178 45.254 1.00 14.90 C ATOM 1484 C PHE B 31 12.757 70.728 44.901 1.00 17.10 C ATOM 1485 O PHE B 31 12.790 71.334 45.901 1.00 15.20 O ATOM 1486 CB PHE B 31 14.430 68.702 44.776 1.00 15.50 C ATOM 1487 CG PHE B 31 15.526 69.501 45.350 1.00 16.10 C ATOM 1488 CD1 PHE B 31 16.057 69.324 46.622 1.00 17.60 C ATOM 1489 CD2 PHE B 31 16.020 70.551 44.496 1.00 15.90 C ATOM 1490 CE1 PHE B 31 17.031 70.058 47.159 1.00 17.80 C ATOM 1491 CE2 PHE B 31 17.008 71.390 45.085 1.00 17.80 C ATOM 1492 CZ PHE B 31 17.651 71.084 46.416 1.00 15.50 C ATOM 1493 N LYS B 32 12.711 71.051 43.673 1.00 15.80 N ATOM 1494 CA LYS B 32 12.464 72.496 43.378 1.00 17.20 C ATOM 1495 C LYS B 32 11.186 72.948 43.901 1.00 19.70 C ATOM 1496 O LYS B 32 11.158 74.030 44.460 1.00 20.50 O ATOM 1497 CB LYS B 32 12.319 72.521 41.812 1.00 17.80 C ATOM 1498 CG LYS B 32 12.436 74.046 41.333 1.00 21.40 C ATOM 1499 CD LYS B 32 12.272 74.022 39.862 1.00 21.90 C ATOM 1500 CE LYS B 32 12.249 75.532 39.347 1.00 33.50 C ATOM 1501 NZ LYS B 32 11.634 75.370 37.869 1.00 37.70 N ATOM 1502 N ARG B 33 10.105 72.335 43.871 1.00 23.20 N ATOM 1503 CA ARG B 33 8.833 72.730 44.313 1.00 20.30 C ATOM 1504 C ARG B 33 8.833 73.199 45.740 1.00 21.80 C ATOM 1505 O ARG B 33 8.273 73.974 46.365 1.00 20.80 O ATOM 1506 CB ARG B 33 7.658 71.600 44.195 1.00 22.00 C ATOM 1507 CG ARG B 33 6.264 71.867 44.504 1.00 35.90 C ATOM 1508 CD ARG B 33 5.295 70.559 44.945 1.00 44.10 C ATOM 1509 NE ARG B 33 4.409 70.204 43.717 1.00 52.80 N ATOM 1510 CZ ARG B 33 3.412 71.156 43.136 1.00 52.90 C ATOM 1511 NH1 ARG B 33 2.848 72.181 43.687 1.00 52.80 N ATOM 1512 NH2 ARG B 33 3.183 71.035 41.789 1.00 57.40 N ATOM 1513 N ASN B 34 9.602 72.190 46.497 1.00 17.10 N ATOM 1514 CA ASN B 34 9.714 72.335 47.968 1.00 16.40 C ATOM 1515 C ASN B 34 10.874 73.263 48.410 1.00 19.00 C ATOM 1516 O ASN B 34 10.907 73.449 49.660 1.00 21.40 O ATOM 1517 CB ASN B 34 9.853 70.898 48.623 1.00 17.50 C ATOM 1518 CG ASN B 34 8.441 70.292 48.719 1.00 19.40 C ATOM 1519 OD1 ASN B 34 7.411 70.704 49.131 1.00 24.50 O ATOM 1520 ND2 ASN B 34 8.441 69.065 48.005 1.00 19.80 N ATOM 1521 N THR B 35 11.592 73.683 47.549 1.00 20.10 N ATOM 1522 CA THR B 35 12.743 74.515 48.057 1.00 18.00 C ATOM 1523 C THR B 35 12.585 75.968 47.424 1.00 19.40 C ATOM 1524 O THR B 35 13.275 76.872 47.961 1.00 21.90 O ATOM 1525 CB THR B 35 14.211 73.974 47.586 1.00 16.50 C ATOM 1526 OG1 THR B 35 14.314 73.732 46.232 1.00 18.80 O ATOM 1527 CG2 THR B 35 14.524 72.787 48.483 1.00 19.00 C ATOM 1528 N LEU B 36 11.867 76.162 46.365 1.00 20.70 N ATOM 1529 CA LEU B 36 11.746 77.486 45.718 1.00 25.30 C ATOM 1530 C LEU B 36 11.359 78.527 46.666 1.00 20.50 C ATOM 1531 O LEU B 36 10.492 78.414 47.593 1.00 24.30 O ATOM 1532 CB LEU B 36 10.846 77.413 44.570 1.00 23.40 C ATOM 1533 CG LEU B 36 11.177 78.147 43.386 1.00 32.60 C ATOM 1534 CD1 LEU B 36 12.477 78.091 42.554 1.00 31.20 C ATOM 1535 CD2 LEU B 36 10.119 77.494 42.304 1.00 31.50 C ATOM 1536 N ASP B 37 11.923 79.617 46.600 1.00 24.10 N ATOM 1537 CA ASP B 37 11.778 80.804 47.431 1.00 27.10 C ATOM 1538 C ASP B 37 12.039 80.771 48.866 1.00 27.50 C ATOM 1539 O ASP B 37 11.489 81.514 49.727 1.00 33.00 O ATOM 1540 CB ASP B 37 10.268 81.369 47.115 1.00 33.50 C ATOM 1541 CG ASP B 37 10.291 81.797 45.570 1.00 33.80 C ATOM 1542 OD1 ASP B 37 11.135 82.241 44.607 1.00 42.60 O ATOM 1543 OD2 ASP B 37 9.108 81.312 45.497 1.00 44.60 O ATOM 1544 N LYS B 38 13.046 79.770 49.138 1.00 23.00 N ATOM 1545 CA LYS B 38 13.386 79.504 50.558 1.00 22.30 C ATOM 1546 C LYS B 38 14.999 79.504 50.455 1.00 22.90 C ATOM 1547 O LYS B 38 15.479 79.286 49.440 1.00 25.70 O ATOM 1548 CB LYS B 38 12.948 78.147 51.146 1.00 19.90 C ATOM 1549 CG LYS B 38 11.387 77.897 51.161 1.00 21.40 C ATOM 1550 CD LYS B 38 10.958 76.638 51.742 1.00 25.00 C ATOM 1551 CE LYS B 38 9.415 76.371 50.984 1.00 24.90 C ATOM 1552 NZ LYS B 38 9.154 75.047 51.669 1.00 28.90 N ATOM 1553 N PRO B 39 15.372 79.859 51.676 1.00 24.00 N ATOM 1554 CA PRO B 39 16.863 79.649 51.632 1.00 22.50 C ATOM 1555 C PRO B 39 17.339 78.228 51.735 1.00 27.70 C ATOM 1556 O PRO B 39 16.630 77.405 52.397 1.00 23.70 O ATOM 1557 CB PRO B 39 17.288 80.255 53.000 1.00 29.30 C ATOM 1558 CG PRO B 39 16.090 80.376 53.897 1.00 30.10 C ATOM 1559 CD PRO B 39 15.008 80.408 52.890 1.00 28.50 C ATOM 1560 N VAL B 40 18.262 77.744 51.043 1.00 25.00 N ATOM 1561 CA VAL B 40 18.928 76.460 51.080 1.00 23.90 C ATOM 1562 C VAL B 40 20.289 76.396 51.786 1.00 25.90 C ATOM 1563 O VAL B 40 21.152 77.276 51.286 1.00 25.50 O ATOM 1564 CB VAL B 40 18.737 75.774 49.749 1.00 21.90 C ATOM 1565 CG1 VAL B 40 17.339 75.516 49.182 1.00 21.30 C ATOM 1566 CG2 VAL B 40 19.623 76.484 48.704 1.00 25.00 C ATOM 1567 N ILE B 41 20.425 75.516 52.684 1.00 20.90 N ATOM 1568 CA ILE B 41 21.795 75.338 53.235 1.00 19.60 C ATOM 1569 C ILE B 41 22.396 74.103 52.676 1.00 21.00 C ATOM 1570 O ILE B 41 21.772 72.973 52.882 1.00 21.30 O ATOM 1571 CB ILE B 41 21.790 75.378 54.758 1.00 23.60 C ATOM 1572 CG1 ILE B 41 21.399 76.832 55.280 1.00 25.10 C ATOM 1573 CG2 ILE B 41 23.207 75.023 55.391 1.00 28.20 C ATOM 1574 CD1 ILE B 41 20.979 76.638 56.722 1.00 26.10 C ATOM 1575 N MET B 42 23.715 73.998 52.360 1.00 22.50 N ATOM 1576 CA MET B 42 24.386 72.916 51.867 1.00 22.50 C ATOM 1577 C MET B 42 25.906 72.932 52.331 1.00 24.60 C ATOM 1578 O MET B 42 26.307 73.949 52.500 1.00 20.50 O ATOM 1579 CB MET B 42 24.265 72.658 50.264 1.00 23.60 C ATOM 1580 CG MET B 42 25.016 73.893 49.484 1.00 20.80 C ATOM 1581 SD MET B 42 24.596 73.958 47.792 1.00 23.70 S ATOM 1582 CE MET B 42 23.552 75.136 47.895 1.00 20.10 C ATOM 1583 N GLY B 43 26.409 71.689 52.125 1.00 22.80 N ATOM 1584 CA GLY B 43 27.882 71.673 52.316 1.00 29.70 C ATOM 1585 C GLY B 43 28.497 71.867 51.080 1.00 24.60 C ATOM 1586 O GLY B 43 27.975 71.915 49.866 1.00 26.10 O ATOM 1587 N ARG B 44 29.938 72.004 51.176 1.00 27.20 N ATOM 1588 CA ARG B 44 30.646 72.165 49.933 1.00 30.70 C ATOM 1589 C ARG B 44 30.646 71.261 48.778 1.00 24.30 C ATOM 1590 O ARG B 44 30.646 71.390 47.630 1.00 24.80 O ATOM 1591 CB ARG B 44 32.287 72.198 50.470 1.00 32.60 C ATOM 1592 CG ARG B 44 33.074 73.013 49.256 1.00 45.20 C ATOM 1593 CD ARG B 44 34.501 73.110 49.763 1.00 47.80 C ATOM 1594 NE ARG B 44 34.547 74.337 50.617 1.00 49.40 N ATOM 1595 CZ ARG B 44 35.093 75.508 49.999 1.00 50.90 C ATOM 1596 NH1 ARG B 44 35.195 75.750 48.697 1.00 52.50 N ATOM 1597 NH2 ARG B 44 35.587 76.379 50.933 1.00 52.00 N ATOM 1598 N AHIS B 45 30.683 69.986 49.101 1.00 27.20 N ATOM 1599 N BHIS B 45 30.921 69.671 49.123 0.09 33.80 N ATOM 1600 CA AHIS B 45 30.693 68.807 48.219 1.00 26.50 C ATOM 1601 CA BHIS B 45 30.623 68.637 48.130 0.15 34.40 C ATOM 1602 C AHIS B 45 29.383 68.718 47.527 1.00 28.00 C ATOM 1603 C BHIS B 45 29.257 68.920 47.505 0.01 34.00 C ATOM 1604 O AHIS B 45 29.276 68.500 46.277 1.00 26.90 O ATOM 1605 O BHIS B 45 29.047 68.589 46.321 0.01 33.80 O ATOM 1606 CB AHIS B 45 31.066 67.418 49.057 1.00 35.30 C ATOM 1607 CB BHIS B 45 30.669 67.200 48.711 0.12 34.70 C ATOM 1608 CG AHIS B 45 32.450 67.830 49.896 1.00 38.60 C ATOM 1609 CG BHIS B 45 30.744 66.119 47.682 0.51 35.90 C ATOM 1610 ND1AHIS B 45 33.834 67.919 49.366 1.00 44.50 N ATOM 1611 ND1BHIS B 45 29.658 65.255 47.431 0.50 36.20 N ATOM 1612 CD2AHIS B 45 32.524 68.331 51.257 1.00 43.30 C ATOM 1613 CD2BHIS B 45 31.727 65.739 46.836 0.50 36.20 C ATOM 1614 CE1AHIS B 45 34.673 68.468 50.212 1.00 42.10 C ATOM 1615 CE1BHIS B 45 30.035 64.439 46.497 0.56 36.70 C ATOM 1616 NE2AHIS B 45 33.923 68.637 51.293 1.00 44.40 N ATOM 1617 NE2BHIS B 45 31.191 64.698 46.107 0.51 34.90 N ATOM 1618 N THR B 46 28.208 69.073 48.123 1.00 26.00 N ATOM 1619 CA THR B 46 26.950 69.186 47.505 1.00 24.90 C ATOM 1620 C THR B 46 27.080 70.446 46.549 1.00 24.80 C ATOM 1621 O THR B 46 26.554 70.228 45.460 1.00 25.70 O ATOM 1622 CB THR B 46 25.761 69.340 48.402 1.00 26.80 C ATOM 1623 OG1 THR B 46 25.747 68.137 49.160 1.00 24.00 O ATOM 1624 CG2 THR B 46 24.302 69.412 47.821 1.00 24.80 C ATOM 1625 N TRP B 47 27.565 71.673 47.042 1.00 26.00 N ATOM 1626 CA TRP B 47 27.672 72.714 46.093 1.00 28.80 C ATOM 1627 C TRP B 47 28.418 72.311 44.805 1.00 28.90 C ATOM 1628 O TRP B 47 28.059 72.690 43.768 1.00 31.10 O ATOM 1629 CB TRP B 47 28.358 73.723 46.924 1.00 30.00 C ATOM 1630 CG TRP B 47 29.052 74.862 46.071 1.00 32.50 C ATOM 1631 CD1 TRP B 47 30.404 75.039 45.850 1.00 35.30 C ATOM 1632 CD2 TRP B 47 28.334 75.782 45.210 1.00 34.50 C ATOM 1633 NE1 TRP B 47 30.581 76.040 44.930 1.00 36.20 N ATOM 1634 CE2 TRP B 47 29.280 76.484 44.541 1.00 38.10 C ATOM 1635 CE3 TRP B 47 26.992 76.008 44.938 1.00 32.50 C ATOM 1636 CZ2 TRP B 47 28.856 77.607 43.621 1.00 35.40 C ATOM 1637 CZ3 TRP B 47 26.642 76.985 44.151 1.00 37.30 C ATOM 1638 CH2 TRP B 47 27.574 77.808 43.511 1.00 34.90 C ATOM 1639 N GLU B 48 29.490 71.600 44.982 1.00 33.70 N ATOM 1640 CA GLU B 48 30.329 71.293 43.717 1.00 36.90 C ATOM 1641 C GLU B 48 29.700 70.381 42.871 1.00 36.80 C ATOM 1642 O GLU B 48 29.816 70.405 41.701 1.00 38.00 O ATOM 1643 CB GLU B 48 31.588 70.744 44.261 1.00 38.30 C ATOM 1644 CG GLU B 48 32.562 71.334 45.181 1.00 43.30 C ATOM 1645 CD GLU B 48 33.932 70.801 45.592 1.00 47.40 C ATOM 1646 OE1 GLU B 48 34.184 69.638 45.225 1.00 47.70 O ATOM 1647 OE2 GLU B 48 34.720 71.681 46.284 1.00 53.10 O ATOM 1648 N SER B 49 28.833 69.574 43.334 1.00 34.60 N ATOM 1649 CA SER B 49 28.036 68.581 42.650 1.00 36.50 C ATOM 1650 C SER B 49 26.894 69.299 41.900 1.00 36.00 C ATOM 1651 O SER B 49 26.619 68.823 40.848 1.00 39.10 O ATOM 1652 CB SER B 49 27.248 67.669 43.643 1.00 35.30 C ATOM 1653 OG SER B 49 28.348 66.684 43.996 1.00 39.20 O ATOM 1654 N ILE B 50 26.377 70.341 42.400 1.00 35.50 N ATOM 1655 CA ILE B 50 25.263 71.043 41.672 1.00 33.40 C ATOM 1656 C ILE B 50 25.994 71.842 40.487 1.00 34.90 C ATOM 1657 O ILE B 50 25.141 71.737 39.494 1.00 37.80 O ATOM 1658 CB ILE B 50 24.340 71.818 42.525 1.00 30.50 C ATOM 1659 CG1 ILE B 50 23.683 70.874 43.724 1.00 24.90 C ATOM 1660 CG2 ILE B 50 23.286 72.642 41.686 1.00 29.50 C ATOM 1661 CD1 ILE B 50 23.128 71.770 44.805 1.00 26.10 C ATOM 1662 N GLY B 51 27.076 72.375 40.774 1.00 33.70 N ATOM 1663 CA GLY B 51 27.486 73.053 39.502 1.00 40.20 C ATOM 1664 C GLY B 51 27.197 74.442 39.590 1.00 41.10 C ATOM 1665 O GLY B 51 28.013 75.354 39.163 1.00 46.70 O ATOM 1666 N ARG B 52 26.106 74.959 40.046 1.00 38.00 N ATOM 1667 CA ARG B 52 25.915 76.388 40.112 1.00 35.10 C ATOM 1668 C ARG B 52 25.025 76.751 41.127 1.00 31.60 C ATOM 1669 O ARG B 52 24.494 75.814 41.863 1.00 28.50 O ATOM 1670 CB ARG B 52 25.155 76.589 38.685 1.00 40.00 C ATOM 1671 CG ARG B 52 23.869 76.170 38.266 1.00 44.70 C ATOM 1672 CD ARG B 52 22.932 75.112 38.016 1.00 49.90 C ATOM 1673 NE ARG B 52 21.501 74.733 38.082 1.00 54.30 N ATOM 1674 CZ ARG B 52 20.191 74.611 37.567 1.00 51.70 C ATOM 1675 NH1 ARG B 52 19.390 75.451 36.854 1.00 52.90 N ATOM 1676 NH2 ARG B 52 19.548 73.384 37.707 1.00 51.90 N ATOM 1677 N PRO B 53 24.731 77.986 41.275 1.00 31.30 N ATOM 1678 CA PRO B 53 23.711 78.414 42.238 1.00 27.30 C ATOM 1679 C PRO B 53 22.308 78.018 41.738 1.00 26.40 C ATOM 1680 O PRO B 53 21.818 77.800 40.620 1.00 24.70 O ATOM 1681 CB PRO B 53 23.575 80.004 42.268 1.00 29.80 C ATOM 1682 CG PRO B 53 25.016 80.206 42.025 1.00 31.80 C ATOM 1683 CD PRO B 53 25.333 79.237 40.701 1.00 32.40 C ATOM 1684 N LEU B 54 21.497 77.502 42.753 1.00 26.40 N ATOM 1685 CA LEU B 54 20.117 77.082 42.444 1.00 23.70 C ATOM 1686 C LEU B 54 19.236 78.414 42.268 1.00 23.10 C ATOM 1687 O LEU B 54 19.222 79.229 43.091 1.00 28.20 O ATOM 1688 CB LEU B 54 19.502 76.081 43.658 1.00 20.50 C ATOM 1689 CG LEU B 54 20.168 74.652 43.665 1.00 19.00 C ATOM 1690 CD1 LEU B 54 19.651 74.224 45.100 1.00 22.80 C ATOM 1691 CD2 LEU B 54 19.586 73.885 42.496 1.00 22.10 C ATOM 1692 N PRO B 55 18.532 78.244 41.069 1.00 25.10 N ATOM 1693 CA PRO B 55 17.702 79.520 40.848 1.00 27.90 C ATOM 1694 C PRO B 55 16.789 80.133 41.598 1.00 24.10 C ATOM 1695 O PRO B 55 16.001 79.060 42.209 1.00 27.10 O ATOM 1696 CB PRO B 55 17.339 79.358 39.377 1.00 25.10 C ATOM 1697 CG PRO B 55 17.171 77.970 39.156 1.00 29.30 C ATOM 1698 CD PRO B 55 18.504 77.421 39.870 1.00 27.90 C ATOM 1699 N GLY B 56 16.365 81.110 42.165 1.00 25.50 N ATOM 1700 CA GLY B 56 15.325 81.441 42.966 1.00 23.00 C ATOM 1701 C GLY B 56 15.363 81.151 44.401 1.00 23.00 C ATOM 1702 O GLY B 56 14.291 81.022 44.989 1.00 25.40 O ATOM 1703 N ARG B 57 16.467 80.868 44.982 1.00 22.40 N ATOM 1704 CA ARG B 57 16.565 80.569 46.387 1.00 21.50 C ATOM 1705 C ARG B 57 17.963 81.231 46.777 1.00 20.40 C ATOM 1706 O ARG B 57 18.905 81.522 45.960 1.00 25.80 O ATOM 1707 CB ARG B 57 17.045 78.898 46.262 1.00 20.30 C ATOM 1708 CG ARG B 57 15.642 78.244 46.365 1.00 23.00 C ATOM 1709 CD ARG B 57 15.731 76.848 45.666 1.00 21.50 C ATOM 1710 NE ARG B 57 15.829 76.872 44.217 1.00 21.20 N ATOM 1711 CZ ARG B 57 15.764 75.919 43.422 1.00 19.30 C ATOM 1712 NH1 ARG B 57 15.777 74.507 44.040 1.00 20.10 N ATOM 1713 NH2 ARG B 57 15.885 76.081 42.179 1.00 21.30 N ATOM 1714 N LYS B 58 18.089 81.433 48.064 1.00 23.80 N ATOM 1715 CA LYS B 58 19.315 81.958 48.623 1.00 25.10 C ATOM 1716 C LYS B 58 20.103 80.739 49.057 1.00 25.30 C ATOM 1717 O LYS B 58 19.856 79.972 49.896 1.00 25.80 O ATOM 1718 CB LYS B 58 18.905 82.733 49.830 1.00 28.40 C ATOM 1719 CG LYS B 58 19.991 83.258 50.705 1.00 37.50 C ATOM 1720 CD LYS B 58 19.884 84.541 51.411 1.00 39.40 C ATOM 1721 CE LYS B 58 21.114 84.800 52.147 1.00 49.30 C ATOM 1722 NZ LYS B 58 21.767 86.188 52.397 1.00 54.20 N ATOM 1723 N ASN B 59 21.240 80.642 48.439 1.00 24.60 N ATOM 1724 CA ASN B 59 22.322 79.657 48.513 1.00 23.60 C ATOM 1725 C ASN B 59 23.165 79.714 49.624 1.00 22.40 C ATOM 1726 O ASN B 59 23.930 80.828 49.476 1.00 24.10 O ATOM 1727 CB ASN B 59 22.899 79.302 47.203 1.00 24.40 C ATOM 1728 CG ASN B 59 22.112 78.745 46.218 1.00 28.20 C ATOM 1729 OD1 ASN B 59 22.158 77.712 45.592 1.00 24.50 O ATOM 1730 ND2 ASN B 59 21.040 79.520 45.637 1.00 32.60 N ATOM 1731 N ILE B 60 23.375 79.108 50.617 1.00 23.90 N ATOM 1732 CA ILE B 60 24.205 79.221 51.801 1.00 22.10 C ATOM 1733 C ILE B 60 25.174 78.156 51.742 1.00 23.30 C ATOM 1734 O ILE B 60 24.526 76.920 51.794 1.00 22.60 O ATOM 1735 CB ILE B 60 23.384 79.641 53.022 1.00 26.50 C ATOM 1736 CG1 ILE B 60 22.517 80.900 52.904 1.00 22.70 C ATOM 1737 CG2 ILE B 60 24.498 79.714 54.170 1.00 27.10 C ATOM 1738 CD1 ILE B 60 21.315 80.852 53.839 1.00 32.10 C ATOM 1739 N ILE B 61 26.437 78.228 51.919 1.00 24.70 N ATOM 1740 CA ILE B 61 27.393 77.041 51.786 1.00 22.80 C ATOM 1741 C ILE B 61 28.017 77.090 53.177 1.00 29.20 C ATOM 1742 O ILE B 61 28.567 78.156 53.728 1.00 25.10 O ATOM 1743 CB ILE B 61 28.399 76.832 50.690 1.00 24.10 C ATOM 1744 CG1 ILE B 61 28.162 76.888 49.248 1.00 28.00 C ATOM 1745 CG2 ILE B 61 29.206 75.500 50.565 1.00 21.90 C ATOM 1746 CD1 ILE B 61 26.759 77.332 48.579 1.00 29.00 C ATOM 1747 N LEU B 62 27.868 76.008 53.861 1.00 25.20 N ATOM 1748 CA LEU B 62 28.330 75.645 55.170 1.00 24.60 C ATOM 1749 C LEU B 62 29.616 74.838 54.890 1.00 32.50 C ATOM 1750 O LEU B 62 29.728 73.788 54.412 1.00 32.00 O ATOM 1751 CB LEU B 62 27.463 74.838 56.141 1.00 30.40 C ATOM 1752 CG LEU B 62 28.031 74.498 57.472 1.00 31.90 C ATOM 1753 CD1 LEU B 62 28.344 75.750 58.392 1.00 33.60 C ATOM 1754 CD2 LEU B 62 26.805 74.038 58.318 1.00 29.10 C ATOM 1755 N SER B 63 30.781 75.596 55.288 1.00 32.80 N ATOM 1756 CA SER B 63 32.147 75.152 55.001 1.00 37.40 C ATOM 1757 C SER B 63 33.228 75.895 55.869 1.00 39.00 C ATOM 1758 O SER B 63 33.126 77.155 56.045 1.00 35.70 O ATOM 1759 CB SER B 63 32.529 75.508 53.515 1.00 36.60 C ATOM 1760 OG SER B 63 33.755 74.757 53.316 1.00 45.90 O ATOM 1761 N ASER B 64 34.165 75.047 56.251 1.00 40.10 N ATOM 1762 N BSER B 64 33.955 75.282 56.237 0.12 40.70 N ATOM 1763 CA ASER B 64 35.274 75.693 57.009 1.00 43.20 C ATOM 1764 CA BSER B 64 35.121 75.863 56.928 0.02 40.40 C ATOM 1765 C ASER B 64 36.230 76.315 56.097 1.00 47.00 C ATOM 1766 C BSER B 64 36.076 76.517 55.920 0.15 40.70 C ATOM 1767 O ASER B 64 37.097 77.138 56.546 1.00 47.60 O ATOM 1768 O BSER B 64 37.018 77.211 56.347 0.01 40.90 O ATOM 1769 CB ASER B 64 35.997 74.571 57.796 1.00 43.90 C ATOM 1770 CB BSER B 64 35.820 74.862 57.818 0.06 40.30 C ATOM 1771 OG ASER B 64 35.307 74.442 59.017 1.00 45.10 O ATOM 1772 OG BSER B 64 36.649 73.925 57.186 0.26 38.90 O ATOM 1773 N GLN B 65 36.183 76.008 54.898 1.00 53.70 N ATOM 1774 CA GLN B 65 37.148 76.484 53.883 1.00 62.40 C ATOM 1775 C GLN B 65 36.398 77.671 53.316 1.00 65.60 C ATOM 1776 O GLN B 65 35.167 77.978 53.368 1.00 65.00 O ATOM 1777 CB GLN B 65 37.861 75.395 53.081 1.00 64.80 C ATOM 1778 CG GLN B 65 38.719 74.587 54.177 1.00 71.10 C ATOM 1779 CD GLN B 65 37.899 73.263 54.383 1.00 75.20 C ATOM 1780 OE1 GLN B 65 37.586 72.222 53.662 1.00 76.30 O ATOM 1781 NE2 GLN B 65 37.316 73.126 55.641 1.00 75.70 N ATOM 1782 N PRO B 66 37.260 78.551 52.757 1.00 68.50 N ATOM 1783 CA PRO B 66 36.766 79.843 52.242 1.00 65.40 C ATOM 1784 C PRO B 66 36.225 79.827 50.859 1.00 62.40 C ATOM 1785 O PRO B 66 36.598 78.939 50.094 1.00 63.10 O ATOM 1786 CB PRO B 66 37.987 80.731 52.470 1.00 70.10 C ATOM 1787 CG PRO B 66 39.180 79.907 53.051 1.00 69.70 C ATOM 1788 CD PRO B 66 38.770 78.470 52.617 1.00 70.50 C ATOM 1789 N GLY B 67 35.391 80.804 50.550 1.00 59.20 N ATOM 1790 CA GLY B 67 34.729 80.836 49.322 1.00 58.50 C ATOM 1791 C GLY B 67 35.260 80.997 47.976 1.00 59.00 C ATOM 1792 O GLY B 67 36.141 81.877 47.733 1.00 63.50 O ATOM 1793 N THR B 68 34.785 80.335 47.027 1.00 54.50 N ATOM 1794 CA THR B 68 35.181 80.311 45.659 1.00 55.30 C ATOM 1795 C THR B 68 34.119 81.102 44.894 1.00 54.20 C ATOM 1796 O THR B 68 34.380 81.603 43.702 1.00 57.80 O ATOM 1797 CB THR B 68 35.400 78.769 45.313 1.00 56.80 C ATOM 1798 OG1 THR B 68 34.212 78.034 44.607 1.00 60.70 O ATOM 1799 CG2 THR B 68 35.755 77.687 46.424 1.00 55.20 C ATOM 1800 N ASP B 69 32.916 81.377 45.269 1.00 44.60 N ATOM 1801 CA ASP B 69 32.016 81.982 44.393 1.00 41.80 C ATOM 1802 C ASP B 69 31.252 83.080 45.056 1.00 38.00 C ATOM 1803 O ASP B 69 30.711 83.032 46.129 1.00 39.90 O ATOM 1804 CB ASP B 69 31.247 80.941 43.695 1.00 43.60 C ATOM 1805 CG ASP B 69 30.264 81.223 42.635 1.00 47.00 C ATOM 1806 OD1 ASP B 69 29.252 81.942 42.437 1.00 48.20 O ATOM 1807 OD2 ASP B 69 30.707 80.473 41.657 1.00 47.60 O ATOM 1808 N ASP B 70 31.168 84.130 44.305 1.00 37.20 N ATOM 1809 CA ASP B 70 30.511 85.397 44.769 1.00 36.70 C ATOM 1810 C ASP B 70 29.033 85.341 44.717 1.00 34.60 C ATOM 1811 O ASP B 70 28.437 86.277 45.217 1.00 37.00 O ATOM 1812 CB ASP B 70 30.921 86.673 43.820 1.00 41.00 C ATOM 1813 CG ASP B 70 32.385 86.963 43.923 1.00 40.10 C ATOM 1814 OD1 ASP B 70 32.851 87.189 45.063 1.00 42.70 O ATOM 1815 OD2 ASP B 70 33.121 86.996 43.018 1.00 45.30 O ATOM 1816 N ARG B 71 28.511 84.453 44.011 1.00 32.20 N ATOM 1817 CA ARG B 71 27.043 84.380 43.805 1.00 32.90 C ATOM 1818 C ARG B 71 26.349 83.678 44.982 1.00 31.70 C ATOM 1819 O ARG B 71 25.086 83.766 44.967 1.00 34.30 O ATOM 1820 CB ARG B 71 26.763 83.621 42.554 1.00 34.60 C ATOM 1821 CG ARG B 71 27.602 84.073 41.289 1.00 40.30 C ATOM 1822 CD ARG B 71 27.188 83.096 40.289 1.00 37.30 C ATOM 1823 NE ARG B 71 28.185 81.998 40.223 1.00 41.00 N ATOM 1824 CZ ARG B 71 28.027 81.062 39.200 1.00 41.70 C ATOM 1825 NH1 ARG B 71 27.188 81.126 38.104 1.00 43.40 N ATOM 1826 NH2 ARG B 71 28.740 80.020 39.575 1.00 42.50 N ATOM 1827 N VAL B 72 27.076 83.258 45.968 1.00 30.50 N ATOM 1828 CA VAL B 72 26.479 82.515 47.130 1.00 30.70 C ATOM 1829 C VAL B 72 26.805 82.935 48.476 1.00 30.80 C ATOM 1830 O VAL B 72 27.845 83.815 48.292 1.00 31.50 O ATOM 1831 CB VAL B 72 26.698 80.892 46.806 1.00 27.00 C ATOM 1832 CG1 VAL B 72 26.013 80.658 45.416 1.00 28.20 C ATOM 1833 CG2 VAL B 72 28.171 80.618 47.056 1.00 29.80 C ATOM 1834 N THR B 73 26.372 82.652 49.602 1.00 24.60 N ATOM 1835 CA THR B 73 26.866 83.104 50.823 1.00 28.30 C ATOM 1836 C THR B 73 27.607 81.982 51.426 1.00 29.90 C ATOM 1837 O THR B 73 27.099 80.860 51.396 1.00 29.70 O ATOM 1838 CB THR B 73 25.850 83.573 51.830 1.00 25.80 C ATOM 1839 OG1 THR B 73 24.992 84.477 51.029 1.00 38.40 O ATOM 1840 CG2 THR B 73 25.878 83.799 53.309 1.00 31.10 C ATOM 1841 N TRP B 74 28.782 82.273 51.867 1.00 27.70 N ATOM 1842 CA TRP B 74 29.602 81.239 52.544 1.00 29.20 C ATOM 1843 C TRP B 74 29.555 81.546 53.978 1.00 33.40 C ATOM 1844 O TRP B 74 29.733 82.660 54.501 1.00 35.20 O ATOM 1845 CB TRP B 74 31.028 81.353 52.117 1.00 31.30 C ATOM 1846 CG TRP B 74 31.163 81.086 50.712 1.00 31.80 C ATOM 1847 CD1 TRP B 74 30.916 82.015 49.690 1.00 32.70 C ATOM 1848 CD2 TRP B 74 31.452 79.924 49.969 1.00 33.00 C ATOM 1849 NE1 TRP B 74 31.014 81.538 48.594 1.00 37.20 N ATOM 1850 CE2 TRP B 74 31.448 80.174 48.682 1.00 35.00 C ATOM 1851 CE3 TRP B 74 31.727 78.575 50.344 1.00 36.80 C ATOM 1852 CZ2 TRP B 74 31.695 79.165 47.718 1.00 35.60 C ATOM 1853 CZ3 TRP B 74 32.049 77.518 49.594 1.00 32.20 C ATOM 1854 CH2 TRP B 74 31.998 77.962 48.314 1.00 36.30 C ATOM 1855 N VAL B 75 29.392 80.392 54.824 1.00 35.00 N ATOM 1856 CA VAL B 75 29.276 80.448 56.244 1.00 30.30 C ATOM 1857 C VAL B 75 30.208 79.334 56.832 1.00 33.40 C ATOM 1858 O VAL B 75 30.483 78.390 56.178 1.00 35.00 O ATOM 1859 CB VAL B 75 27.863 80.586 56.921 1.00 35.80 C ATOM 1860 CG1 VAL B 75 27.272 81.837 56.391 1.00 31.20 C ATOM 1861 CG2 VAL B 75 27.015 79.245 56.494 1.00 30.50 C ATOM 1862 N LYS B 76 30.548 79.617 58.068 1.00 34.00 N ATOM 1863 CA LYS B 76 31.476 78.688 58.664 1.00 40.20 C ATOM 1864 C LYS B 76 30.837 78.147 59.907 1.00 39.50 C ATOM 1865 O LYS B 76 31.602 77.324 60.584 1.00 39.40 O ATOM 1866 CB LYS B 76 32.692 79.698 59.135 1.00 40.40 C ATOM 1867 CG LYS B 76 33.587 80.166 58.031 1.00 45.20 C ATOM 1868 CD LYS B 76 35.023 79.585 58.399 1.00 56.50 C ATOM 1869 CE LYS B 76 36.281 80.214 57.759 1.00 57.10 C ATOM 1870 NZ LYS B 76 37.610 79.334 57.951 1.00 64.70 N ATOM 1871 N SER B 77 29.639 78.430 60.341 1.00 36.90 N ATOM 1872 CA SER B 77 29.024 77.849 61.430 1.00 34.10 C ATOM 1873 C SER B 77 27.579 77.574 61.099 1.00 34.30 C ATOM 1874 O SER B 77 27.024 78.309 60.231 1.00 33.40 O ATOM 1875 CB SER B 77 29.113 78.664 62.798 1.00 32.10 C ATOM 1876 OG SER B 77 28.418 79.899 62.791 1.00 37.00 O ATOM 1877 N VAL B 78 27.057 76.638 61.923 1.00 31.70 N ATOM 1878 CA VAL B 78 25.687 76.379 61.893 1.00 33.50 C ATOM 1879 C VAL B 78 24.983 77.631 62.291 1.00 35.30 C ATOM 1880 O VAL B 78 24.041 77.905 61.680 1.00 35.90 O ATOM 1881 CB VAL B 78 25.132 75.225 62.798 1.00 33.10 C ATOM 1882 CG1 VAL B 78 23.776 74.991 63.350 1.00 34.50 C ATOM 1883 CG2 VAL B 78 25.608 73.966 62.018 1.00 36.00 C ATOM 1884 N ASP B 79 25.333 78.365 63.446 1.00 38.40 N ATOM 1885 CA ASP B 79 24.680 79.593 63.799 1.00 37.50 C ATOM 1886 C ASP B 79 24.964 80.602 62.776 1.00 33.10 C ATOM 1887 O ASP B 79 23.999 81.385 62.651 1.00 34.80 O ATOM 1888 CB ASP B 79 24.978 80.061 65.255 1.00 46.00 C ATOM 1889 CG ASP B 79 24.442 79.181 66.329 1.00 52.60 C ATOM 1890 OD1 ASP B 79 23.449 78.269 66.278 1.00 56.80 O ATOM 1891 OD2 ASP B 79 24.936 79.213 67.558 1.00 57.90 O ATOM 1892 N GLU B 80 25.920 80.868 61.989 1.00 29.20 N ATOM 1893 CA GLU B 80 25.873 81.885 60.981 1.00 33.50 C ATOM 1894 C GLU B 80 25.076 81.554 59.804 1.00 33.30 C ATOM 1895 O GLU B 80 24.484 82.337 59.083 1.00 36.70 O ATOM 1896 CB GLU B 80 27.337 81.837 60.533 1.00 35.70 C ATOM 1897 CG GLU B 80 28.399 82.725 61.305 1.00 44.00 C ATOM 1898 CD GLU B 80 29.840 82.313 60.827 1.00 45.00 C ATOM 1899 OE1 GLU B 80 30.040 82.563 59.525 1.00 46.20 O ATOM 1900 OE2 GLU B 80 30.516 81.772 61.849 1.00 50.60 O ATOM 1901 N ALA B 81 24.960 80.206 59.495 1.00 35.50 N ATOM 1902 CA ALA B 81 24.037 79.657 58.370 1.00 26.80 C ATOM 1903 C ALA B 81 22.727 80.037 58.973 1.00 28.10 C ATOM 1904 O ALA B 81 22.172 80.594 57.987 1.00 31.50 O ATOM 1905 CB ALA B 81 24.410 78.139 58.282 1.00 32.30 C ATOM 1906 N ILE B 82 22.177 79.907 60.091 1.00 26.60 N ATOM 1907 CA ILE B 82 20.886 80.303 60.510 1.00 27.00 C ATOM 1908 C ILE B 82 20.625 81.772 60.349 1.00 31.00 C ATOM 1909 O ILE B 82 19.609 82.305 59.870 1.00 30.30 O ATOM 1910 CB ILE B 82 20.588 79.786 61.908 1.00 30.20 C ATOM 1911 CG1 ILE B 82 20.616 78.220 61.871 1.00 32.30 C ATOM 1912 CG2 ILE B 82 19.213 80.263 62.445 1.00 33.60 C ATOM 1913 CD1 ILE B 82 20.294 77.227 63.011 1.00 32.50 C ATOM 1914 N ALA B 83 21.636 82.426 60.952 1.00 34.00 N ATOM 1915 CA ALA B 83 21.473 83.920 60.871 1.00 32.90 C ATOM 1916 C ALA B 83 21.422 84.493 59.510 1.00 33.50 C ATOM 1917 O ALA B 83 20.765 85.454 59.186 1.00 36.70 O ATOM 1918 CB ALA B 83 22.685 84.420 61.680 1.00 39.60 C ATOM 1919 N ALA B 84 22.172 83.839 58.598 1.00 35.60 N ATOM 1920 CA ALA B 84 22.098 84.356 57.289 1.00 37.00 C ATOM 1921 C ALA B 84 20.821 84.243 56.494 1.00 37.70 C ATOM 1922 O ALA B 84 20.709 84.776 55.339 1.00 37.50 O ATOM 1923 CB ALA B 84 23.170 83.484 56.641 1.00 36.50 C ATOM 1924 N CYS B 85 19.954 83.452 56.950 1.00 39.40 N ATOM 1925 CA CYS B 85 18.611 82.983 56.406 1.00 37.20 C ATOM 1926 C CYS B 85 17.633 84.049 56.796 1.00 40.90 C ATOM 1927 O CYS B 85 16.696 84.348 55.898 1.00 42.00 O ATOM 1928 CB CYS B 85 18.103 81.684 57.127 1.00 35.20 C ATOM 1929 SG CYS B 85 19.050 80.335 56.501 1.00 30.00 S ATOM 1930 N GLY B 86 17.912 84.630 57.987 1.00 40.30 N ATOM 1931 CA GLY B 86 16.999 85.680 58.348 1.00 44.10 C ATOM 1932 C GLY B 86 15.764 85.220 59.105 1.00 47.30 C ATOM 1933 O GLY B 86 15.736 84.315 59.907 1.00 46.60 O ATOM 1934 N ASP B 87 14.766 86.075 58.649 1.00 50.00 N ATOM 1935 CA ASP B 87 13.386 85.865 59.186 1.00 53.30 C ATOM 1936 C ASP B 87 12.468 85.308 58.002 1.00 49.90 C ATOM 1937 O ASP B 87 11.900 85.938 57.178 1.00 52.80 O ATOM 1938 CB ASP B 87 12.669 87.012 59.723 1.00 60.60 C ATOM 1939 CG ASP B 87 13.261 87.682 60.930 1.00 64.70 C ATOM 1940 OD1 ASP B 87 14.463 87.892 61.305 1.00 67.80 O ATOM 1941 OD2 ASP B 87 11.988 87.803 61.283 1.00 69.30 O ATOM 1942 N VAL B 88 12.491 84.057 57.899 1.00 44.30 N ATOM 1943 CA VAL B 88 11.900 83.242 56.943 1.00 37.00 C ATOM 1944 C VAL B 88 11.238 82.208 57.870 1.00 29.60 C ATOM 1945 O VAL B 88 11.713 81.675 58.833 1.00 32.30 O ATOM 1946 CB VAL B 88 12.869 82.644 55.847 1.00 36.20 C ATOM 1947 CG1 VAL B 88 13.205 83.952 55.104 1.00 36.00 C ATOM 1948 CG2 VAL B 88 13.839 81.692 56.325 1.00 35.30 C ATOM 1949 N PRO B 89 9.984 81.942 57.281 1.00 27.80 N ATOM 1950 CA PRO B 89 9.490 80.828 58.002 1.00 29.50 C ATOM 1951 C PRO B 89 10.072 79.447 58.002 1.00 26.30 C ATOM 1952 O PRO B 89 9.821 78.527 58.914 1.00 26.60 O ATOM 1953 CB PRO B 89 8.031 80.836 57.311 1.00 30.90 C ATOM 1954 CG PRO B 89 7.966 81.611 56.119 1.00 30.70 C ATOM 1955 CD PRO B 89 9.280 82.483 56.185 1.00 29.50 C ATOM 1956 N GLU B 90 10.758 79.165 56.877 1.00 26.70 N ATOM 1957 CA GLU B 90 11.308 77.712 56.832 1.00 25.70 C ATOM 1958 C GLU B 90 12.613 77.825 56.009 1.00 18.70 C ATOM 1959 O GLU B 90 12.888 78.398 54.876 1.00 23.00 O ATOM 1960 CB GLU B 90 10.315 76.928 55.935 1.00 26.00 C ATOM 1961 CG GLU B 90 10.511 75.378 55.913 1.00 23.50 C ATOM 1962 CD GLU B 90 9.732 74.450 55.111 1.00 22.00 C ATOM 1963 OE1 GLU B 90 8.986 74.902 54.324 1.00 25.80 O ATOM 1964 OE2 GLU B 90 9.811 73.296 55.405 1.00 23.10 O ATOM 1965 N ILE B 91 13.559 77.171 56.568 1.00 24.20 N ATOM 1966 CA ILE B 91 14.901 77.009 56.097 1.00 23.40 C ATOM 1967 C ILE B 91 15.008 75.500 55.648 1.00 24.30 C ATOM 1968 O ILE B 91 14.715 74.620 56.391 1.00 24.60 O ATOM 1969 CB ILE B 91 15.894 77.259 57.215 1.00 23.70 C ATOM 1970 CG1 ILE B 91 15.819 78.874 57.693 1.00 24.20 C ATOM 1971 CG2 ILE B 91 17.330 77.017 56.766 1.00 25.30 C ATOM 1972 CD1 ILE B 91 16.449 79.124 59.128 1.00 26.30 C ATOM 1973 N MET B 92 15.582 75.362 54.530 1.00 25.10 N ATOM 1974 CA MET B 92 15.838 74.063 53.861 1.00 20.20 C ATOM 1975 C MET B 92 17.260 73.522 53.934 1.00 23.40 C ATOM 1976 O MET B 92 18.043 74.280 53.419 1.00 21.80 O ATOM 1977 CB MET B 92 15.316 74.063 52.389 1.00 22.00 C ATOM 1978 CG MET B 92 13.871 74.531 52.235 1.00 23.50 C ATOM 1979 SD MET B 92 12.603 73.401 53.147 1.00 25.40 S ATOM 1980 CE MET B 92 12.589 71.939 52.279 1.00 23.00 C ATOM 1981 N VAL B 93 17.539 72.424 54.508 1.00 19.70 N ATOM 1982 CA VAL B 93 18.933 71.883 54.523 1.00 18.30 C ATOM 1983 C VAL B 93 19.045 71.027 53.471 1.00 17.30 C ATOM 1984 O VAL B 93 18.164 69.921 53.530 1.00 17.40 O ATOM 1985 CB VAL B 93 19.208 71.293 55.884 1.00 15.80 C ATOM 1986 CG1 VAL B 93 20.564 70.575 55.964 1.00 19.00 C ATOM 1987 CG2 VAL B 93 19.161 72.311 56.855 1.00 15.70 C ATOM 1988 N ILE B 94 19.777 70.825 52.537 1.00 16.60 N ATOM 1989 CA ILE B 94 19.856 70.074 51.345 1.00 18.30 C ATOM 1990 C ILE B 94 20.895 68.952 51.176 1.00 19.10 C ATOM 1991 O ILE B 94 20.961 68.210 50.264 1.00 18.50 O ATOM 1992 CB ILE B 94 19.665 70.906 50.116 1.00 20.20 C ATOM 1993 CG1 ILE B 94 20.933 71.649 49.587 1.00 17.50 C ATOM 1994 CG2 ILE B 94 18.369 71.778 50.080 1.00 21.30 C ATOM 1995 CD1 ILE B 94 20.802 72.020 47.998 1.00 23.30 C ATOM 1996 N GLY B 95 21.641 68.936 52.257 1.00 20.60 N ATOM 1997 CA GLY B 95 22.760 67.935 52.331 1.00 21.70 C ATOM 1998 C GLY B 95 24.186 68.532 52.353 1.00 22.30 C ATOM 1999 O GLY B 95 24.316 69.727 52.103 1.00 28.50 O ATOM 2000 N GLY B 96 25.151 67.620 52.375 1.00 21.20 N ATOM 2001 CA GLY B 96 25.076 66.135 52.434 1.00 22.30 C ATOM 2002 C GLY B 96 25.016 65.804 53.919 1.00 22.80 C ATOM 2003 O GLY B 96 24.526 66.264 54.846 1.00 23.70 O ATOM 2004 N GLY B 97 25.663 64.536 54.030 1.00 23.60 N ATOM 2005 CA GLY B 97 25.612 63.818 55.442 1.00 22.30 C ATOM 2006 C GLY B 97 25.822 64.407 56.700 1.00 21.20 C ATOM 2007 O GLY B 97 25.127 64.447 57.649 1.00 23.10 O ATOM 2008 N ARG B 98 27.015 65.101 56.641 1.00 23.30 N ATOM 2009 CA ARG B 98 27.379 65.763 57.906 1.00 27.70 C ATOM 2010 C ARG B 98 26.619 66.966 58.127 1.00 24.20 C ATOM 2011 O ARG B 98 26.423 67.418 59.216 1.00 24.50 O ATOM 2012 CB ARG B 98 28.889 66.393 57.921 1.00 34.70 C ATOM 2013 CG ARG B 98 29.886 65.279 58.142 1.00 43.60 C ATOM 2014 CD ARG B 98 30.338 65.126 59.554 1.00 48.80 C ATOM 2015 NE ARG B 98 31.163 65.925 60.327 1.00 55.30 N ATOM 2016 CZ ARG B 98 30.828 66.877 61.239 1.00 56.80 C ATOM 2017 NH1 ARG B 98 29.653 66.942 61.842 1.00 63.30 N ATOM 2018 NH2 ARG B 98 31.606 67.854 61.702 1.00 61.30 N ATOM 2019 N VAL B 99 26.148 67.701 57.105 1.00 21.10 N ATOM 2020 CA VAL B 99 25.281 68.815 57.259 1.00 20.00 C ATOM 2021 C VAL B 99 23.939 68.395 57.899 1.00 19.30 C ATOM 2022 O VAL B 99 23.305 68.960 58.730 1.00 23.60 O ATOM 2023 CB VAL B 99 25.025 69.566 55.847 1.00 25.30 C ATOM 2024 CG1 VAL B 99 24.041 70.688 55.994 1.00 22.10 C ATOM 2025 CG2 VAL B 99 26.400 70.220 55.472 1.00 23.10 C ATOM 2026 N TYR B 100 23.463 67.168 57.296 1.00 20.20 N ATOM 2027 CA TYR B 100 22.130 66.716 57.899 1.00 20.10 C ATOM 2028 C TYR B 100 22.405 66.337 59.422 1.00 22.50 C ATOM 2029 O TYR B 100 21.450 66.619 60.187 1.00 23.20 O ATOM 2030 CB TYR B 100 21.725 65.416 57.083 1.00 21.60 C ATOM 2031 CG TYR B 100 21.077 65.763 55.670 1.00 16.50 C ATOM 2032 CD1 TYR B 100 20.233 66.773 55.332 1.00 15.60 C ATOM 2033 CD2 TYR B 100 21.678 64.657 54.707 1.00 17.30 C ATOM 2034 CE1 TYR B 100 19.888 66.676 54.045 1.00 13.90 C ATOM 2035 CE2 TYR B 100 21.273 64.778 53.346 1.00 15.20 C ATOM 2036 CZ TYR B 100 20.392 65.901 53.162 1.00 13.70 C ATOM 2037 OH TYR B 100 19.861 65.868 51.919 1.00 16.80 O ATOM 2038 N GLU B 101 23.505 65.723 59.665 1.00 26.00 N ATOM 2039 CA GLU B 101 23.724 65.344 61.121 1.00 26.50 C ATOM 2040 C GLU B 101 23.715 66.409 62.041 1.00 28.90 C ATOM 2041 O GLU B 101 23.021 66.659 63.056 1.00 28.50 O ATOM 2042 CB GLU B 101 24.857 64.625 61.099 1.00 30.90 C ATOM 2043 CG GLU B 101 25.361 63.446 60.496 1.00 40.20 C ATOM 2044 CD GLU B 101 26.847 63.180 61.202 1.00 43.60 C ATOM 2045 OE1 GLU B 101 27.090 63.390 62.460 1.00 49.10 O ATOM 2046 OE2 GLU B 101 27.542 62.801 60.179 1.00 46.60 O ATOM 2047 N GLN B 102 24.261 67.628 61.665 1.00 30.80 N ATOM 2048 CA GLN B 102 24.274 68.847 62.497 1.00 30.60 C ATOM 2049 C GLN B 102 23.081 69.477 62.658 1.00 30.50 C ATOM 2050 O GLN B 102 22.694 70.115 63.629 1.00 28.40 O ATOM 2051 CB GLN B 102 25.374 69.735 61.732 1.00 32.90 C ATOM 2052 CG GLN B 102 26.805 69.114 62.004 1.00 36.60 C ATOM 2053 CD GLN B 102 27.789 70.187 61.504 1.00 42.90 C ATOM 2054 OE1 GLN B 102 28.250 71.293 62.136 1.00 42.30 O ATOM 2055 NE2 GLN B 102 28.120 69.953 60.194 1.00 46.50 N ATOM 2056 N PHE B 103 22.261 69.461 61.562 1.00 26.80 N ATOM 2057 CA PHE B 103 20.914 70.066 61.562 1.00 25.80 C ATOM 2058 C PHE B 103 19.739 69.211 62.121 1.00 25.80 C ATOM 2059 O PHE B 103 18.802 69.816 62.519 1.00 26.30 O ATOM 2060 CB PHE B 103 20.602 70.769 60.290 1.00 28.00 C ATOM 2061 CG PHE B 103 21.413 72.028 60.069 1.00 25.40 C ATOM 2062 CD1 PHE B 103 20.718 73.247 60.466 1.00 29.60 C ATOM 2063 CD2 PHE B 103 22.643 72.141 59.385 1.00 31.40 C ATOM 2064 CE1 PHE B 103 21.268 74.507 60.076 1.00 30.10 C ATOM 2065 CE2 PHE B 103 23.063 73.433 59.194 1.00 28.20 C ATOM 2066 CZ PHE B 103 22.466 74.531 59.444 1.00 25.20 C ATOM 2067 N LEU B 104 19.958 67.992 62.077 1.00 27.90 N ATOM 2068 CA LEU B 104 18.882 66.982 62.622 1.00 29.20 C ATOM 2069 C LEU B 104 18.229 67.370 63.887 1.00 29.00 C ATOM 2070 O LEU B 104 16.929 67.523 63.894 1.00 30.30 O ATOM 2071 CB LEU B 104 19.063 65.457 62.430 1.00 30.20 C ATOM 2072 CG LEU B 104 17.852 64.456 62.592 1.00 27.60 C ATOM 2073 CD1 LEU B 104 16.612 64.730 61.702 1.00 27.90 C ATOM 2074 CD2 LEU B 104 18.625 63.083 62.246 1.00 31.20 C ATOM 2075 N PRO B 105 19.063 67.507 64.939 1.00 35.00 N ATOM 2076 CA PRO B 105 18.257 67.806 66.079 1.00 29.30 C ATOM 2077 C PRO B 105 17.469 69.073 66.167 1.00 29.50 C ATOM 2078 O PRO B 105 16.602 69.138 67.116 1.00 33.80 O ATOM 2079 CB PRO B 105 19.334 67.798 67.190 1.00 31.80 C ATOM 2080 CG PRO B 105 20.522 68.274 66.667 1.00 37.50 C ATOM 2081 CD PRO B 105 20.355 67.160 65.586 1.00 35.20 C ATOM 2082 N LYS B 106 17.665 70.042 65.365 1.00 28.20 N ATOM 2083 CA LYS B 106 16.989 71.277 65.226 1.00 29.10 C ATOM 2084 C LYS B 106 15.689 71.253 64.269 1.00 29.00 C ATOM 2085 O LYS B 106 14.873 72.101 64.174 1.00 32.10 O ATOM 2086 CB LYS B 106 18.033 72.375 64.725 1.00 34.80 C ATOM 2087 CG LYS B 106 19.222 72.512 65.616 1.00 40.50 C ATOM 2088 CD LYS B 106 20.247 73.497 65.571 1.00 46.70 C ATOM 2089 CE LYS B 106 20.201 74.692 66.461 1.00 48.10 C ATOM 2090 NZ LYS B 106 20.755 74.587 67.889 1.00 52.20 N ATOM 2091 N ALA B 107 15.708 70.139 63.453 1.00 30.20 N ATOM 2092 CA ALA B 107 14.673 69.978 62.342 1.00 30.50 C ATOM 2093 C ALA B 107 13.293 69.590 62.901 1.00 24.60 C ATOM 2094 O ALA B 107 13.200 68.718 63.754 1.00 28.90 O ATOM 2095 CB ALA B 107 15.144 68.872 61.356 1.00 26.50 C ATOM 2096 N GLN B 108 12.328 70.147 62.357 1.00 28.30 N ATOM 2097 CA GLN B 108 10.958 69.873 62.673 1.00 29.60 C ATOM 2098 C GLN B 108 10.124 68.993 61.680 1.00 32.20 C ATOM 2099 O GLN B 108 9.075 68.532 61.798 1.00 24.30 O ATOM 2100 CB GLN B 108 10.352 71.310 62.798 1.00 36.70 C ATOM 2101 CG GLN B 108 10.753 72.181 64.078 1.00 48.50 C ATOM 2102 CD GLN B 108 10.991 71.479 65.439 1.00 51.00 C ATOM 2103 OE1 GLN B 108 10.156 70.648 65.991 1.00 58.50 O ATOM 2104 NE2 GLN B 108 12.189 71.568 66.211 1.00 56.00 N ATOM 2105 N LYS B 109 10.739 68.912 60.415 1.00 25.30 N ATOM 2106 CA LYS B 109 10.138 68.371 59.208 1.00 25.50 C ATOM 2107 C LYS B 109 11.149 67.798 58.340 1.00 21.50 C ATOM 2108 O LYS B 109 12.258 68.282 58.223 1.00 20.60 O ATOM 2109 CB LYS B 109 9.308 69.453 58.657 1.00 23.10 C ATOM 2110 CG LYS B 109 8.432 69.243 57.509 1.00 28.40 C ATOM 2111 CD LYS B 109 7.458 70.478 57.517 1.00 30.30 C ATOM 2112 CE LYS B 109 6.665 70.317 56.325 1.00 37.40 C ATOM 2113 NZ LYS B 109 5.579 71.229 55.898 1.00 34.40 N ATOM 2114 N LEU B 110 10.818 66.724 57.649 1.00 21.00 N ATOM 2115 CA LEU B 110 11.606 65.925 56.847 1.00 19.80 C ATOM 2116 C LEU B 110 10.916 65.780 55.442 1.00 20.10 C ATOM 2117 O LEU B 110 9.769 65.327 55.538 1.00 18.50 O ATOM 2118 CB LEU B 110 12.049 64.480 57.369 1.00 20.10 C ATOM 2119 CG LEU B 110 12.669 64.278 58.819 1.00 20.80 C ATOM 2120 CD1 LEU B 110 13.153 62.922 59.010 1.00 22.60 C ATOM 2121 CD2 LEU B 110 14.048 65.118 58.745 1.00 25.70 C ATOM 2122 N TYR B 111 11.471 66.014 54.493 1.00 18.00 N ATOM 2123 CA TYR B 111 10.841 65.747 53.066 1.00 13.30 C ATOM 2124 C TYR B 111 11.722 64.900 52.544 1.00 15.80 C ATOM 2125 O TYR B 111 13.037 64.867 52.183 1.00 14.60 O ATOM 2126 CB TYR B 111 10.851 66.958 52.088 1.00 19.10 C ATOM 2127 CG TYR B 111 10.245 68.282 52.654 1.00 18.80 C ATOM 2128 CD1 TYR B 111 10.636 68.928 53.640 1.00 21.50 C ATOM 2129 CD2 TYR B 111 9.122 68.581 52.029 1.00 21.70 C ATOM 2130 CE1 TYR B 111 9.975 70.091 54.140 1.00 23.10 C ATOM 2131 CE2 TYR B 111 8.376 69.840 52.360 1.00 22.20 C ATOM 2132 CZ TYR B 111 8.879 70.518 53.419 1.00 23.10 C ATOM 2133 OH TYR B 111 8.175 71.721 53.662 1.00 25.30 O ATOM 2134 N LEU B 112 11.317 63.600 52.360 1.00 15.90 N ATOM 2135 CA LEU B 112 12.016 62.389 51.992 1.00 16.50 C ATOM 2136 C LEU B 112 11.569 61.759 50.698 1.00 14.40 C ATOM 2137 O LEU B 112 10.417 61.638 50.573 1.00 19.30 O ATOM 2138 CB LEU B 112 12.156 61.242 53.110 1.00 16.90 C ATOM 2139 CG LEU B 112 12.631 61.743 54.596 1.00 19.00 C ATOM 2140 CD1 LEU B 112 12.477 60.508 55.427 1.00 22.30 C ATOM 2141 CD2 LEU B 112 14.039 62.211 54.398 1.00 18.50 C ATOM 2142 N THR B 113 12.603 61.420 49.896 1.00 13.00 N ATOM 2143 CA THR B 113 12.314 60.629 48.726 1.00 17.90 C ATOM 2144 C THR B 113 13.004 59.256 48.991 1.00 17.20 C ATOM 2145 O THR B 113 14.244 59.192 48.969 1.00 18.00 O ATOM 2146 CB THR B 113 12.720 61.186 47.395 1.00 14.20 C ATOM 2147 OG1 THR B 113 12.244 62.478 47.262 1.00 13.20 O ATOM 2148 CG2 THR B 113 12.342 60.435 46.078 1.00 14.90 C ATOM 2149 N HIS B 114 12.193 58.142 49.035 1.00 15.60 N ATOM 2150 CA HIS B 114 12.725 56.786 49.248 1.00 15.60 C ATOM 2151 C HIS B 114 13.032 56.189 47.858 1.00 17.10 C ATOM 2152 O HIS B 114 11.979 56.108 47.159 1.00 19.00 O ATOM 2153 CB HIS B 114 11.918 56.003 50.219 1.00 19.20 C ATOM 2154 CG HIS B 114 11.816 56.520 51.595 1.00 21.40 C ATOM 2155 ND1 HIS B 114 12.976 56.302 52.573 1.00 23.80 N ATOM 2156 CD2 HIS B 114 11.000 57.141 52.257 1.00 24.80 C ATOM 2157 CE1 HIS B 114 12.519 56.802 53.633 1.00 26.30 C ATOM 2158 NE2 HIS B 114 11.433 57.392 53.471 1.00 26.10 N ATOM 2159 N ILE B 115 13.988 55.793 47.358 1.00 15.90 N ATOM 2160 CA ILE B 115 14.230 55.260 46.049 1.00 14.60 C ATOM 2161 C ILE B 115 14.566 53.678 46.225 1.00 19.90 C ATOM 2162 O ILE B 115 15.391 53.395 46.968 1.00 21.50 O ATOM 2163 CB ILE B 115 15.381 56.140 45.475 1.00 19.90 C ATOM 2164 CG1 ILE B 115 14.966 57.682 45.328 1.00 20.20 C ATOM 2165 CG2 ILE B 115 15.764 55.494 43.989 1.00 18.10 C ATOM 2166 CD1 ILE B 115 16.225 58.683 45.173 1.00 21.90 C ATOM 2167 N ASP B 116 13.960 53.000 45.320 1.00 20.00 N ATOM 2168 CA ASP B 116 14.286 51.466 45.409 1.00 24.00 C ATOM 2169 C ASP B 116 15.516 51.224 44.607 1.00 23.80 C ATOM 2170 O ASP B 116 15.414 50.707 43.342 1.00 24.70 O ATOM 2171 CB ASP B 116 13.004 50.828 44.916 1.00 30.70 C ATOM 2172 CG ASP B 116 13.107 49.181 45.056 1.00 34.00 C ATOM 2173 OD1 ASP B 116 13.955 48.648 45.968 1.00 39.60 O ATOM 2174 OD2 ASP B 116 12.221 48.697 44.173 1.00 36.50 O ATOM 2175 N ALA B 117 16.598 51.579 45.107 1.00 22.20 N ATOM 2176 CA ALA B 117 17.945 51.409 44.496 1.00 26.70 C ATOM 2177 C ALA B 117 18.854 50.772 45.453 1.00 26.00 C ATOM 2178 O ALA B 117 18.998 51.232 46.615 1.00 26.10 O ATOM 2179 CB ALA B 117 18.523 52.750 43.937 1.00 25.70 C ATOM 2180 N GLU B 118 19.525 49.690 45.070 1.00 31.60 N ATOM 2181 CA GLU B 118 20.397 49.020 46.085 1.00 34.60 C ATOM 2182 C GLU B 118 21.767 49.310 45.600 1.00 33.40 C ATOM 2183 O GLU B 118 22.391 49.052 44.541 1.00 34.20 O ATOM 2184 CB GLU B 118 19.954 47.510 46.152 1.00 39.20 C ATOM 2185 CG GLU B 118 19.301 46.961 47.417 1.00 52.80 C ATOM 2186 CD GLU B 118 19.558 45.774 48.358 1.00 58.00 C ATOM 2187 OE1 GLU B 118 20.397 44.822 47.888 1.00 63.80 O ATOM 2188 OE2 GLU B 118 19.241 45.306 49.646 1.00 63.30 O ATOM 2189 N VAL B 119 22.517 50.110 46.387 1.00 32.70 N ATOM 2190 CA VAL B 119 23.846 50.764 46.115 1.00 35.40 C ATOM 2191 C VAL B 119 24.755 50.691 47.358 1.00 31.00 C ATOM 2192 O VAL B 119 24.223 50.691 48.454 1.00 34.00 O ATOM 2193 CB VAL B 119 23.627 52.257 45.629 1.00 31.10 C ATOM 2194 CG1 VAL B 119 23.305 51.862 44.114 1.00 33.70 C ATOM 2195 CG2 VAL B 119 22.806 53.145 46.409 1.00 34.60 C ATOM 2196 N GLU B 120 26.050 50.723 47.056 1.00 34.30 N ATOM 2197 CA GLU B 120 27.020 50.723 48.182 1.00 34.80 C ATOM 2198 C GLU B 120 27.285 52.120 48.483 1.00 31.00 C ATOM 2199 O GLU B 120 27.845 52.766 47.645 1.00 30.20 O ATOM 2200 CB GLU B 120 28.316 49.916 47.623 1.00 41.10 C ATOM 2201 CG GLU B 120 29.290 49.456 48.542 1.00 52.60 C ATOM 2202 CD GLU B 120 30.730 49.044 48.822 1.00 55.80 C ATOM 2203 OE1 GLU B 120 31.569 49.464 47.902 1.00 61.00 O ATOM 2204 OE2 GLU B 120 30.935 48.366 49.925 1.00 57.30 O ATOM 2205 N GLY B 121 27.015 52.685 49.594 1.00 31.70 N ATOM 2206 CA GLY B 121 27.388 54.122 49.550 1.00 35.80 C ATOM 2207 C GLY B 121 28.511 54.614 50.506 1.00 34.80 C ATOM 2208 O GLY B 121 28.894 53.823 51.249 1.00 31.50 O ATOM 2209 N AASP B 122 28.782 55.777 50.264 1.00 30.90 N ATOM 2210 N BASP B 122 28.674 55.559 50.389 0.20 40.50 N ATOM 2211 CA AASP B 122 29.765 56.399 51.109 1.00 31.10 C ATOM 2212 CA BASP B 122 29.919 56.148 50.940 0.18 40.50 C ATOM 2213 C AASP B 122 29.197 56.931 52.257 1.00 28.50 C ATOM 2214 C BASP B 122 29.588 56.786 52.286 0.25 40.00 C ATOM 2215 O AASP B 122 29.793 56.931 53.419 1.00 26.60 O ATOM 2216 O BASP B 122 30.436 56.931 53.184 0.14 38.80 O ATOM 2217 CB AASP B 122 30.301 57.375 50.072 1.00 31.90 C ATOM 2218 CB BASP B 122 30.516 57.053 49.888 0.18 40.30 C ATOM 2219 CG AASP B 122 31.294 58.465 50.646 1.00 38.10 C ATOM 2220 CG BASP B 122 31.863 56.576 49.278 0.28 40.80 C ATOM 2221 OD1AASP B 122 31.774 58.199 51.919 1.00 46.80 O ATOM 2222 OD1BASP B 122 31.807 55.591 48.520 0.37 42.40 O ATOM 2223 OD2AASP B 122 31.369 59.450 49.749 1.00 44.50 O ATOM 2224 OD2BASP B 122 32.883 57.198 49.616 0.41 44.30 O ATOM 2225 N THR B 123 28.106 57.819 52.095 1.00 21.30 N ATOM 2226 CA THR B 123 27.449 58.586 53.125 1.00 19.80 C ATOM 2227 C THR B 123 25.948 58.183 53.191 1.00 23.00 C ATOM 2228 O THR B 123 25.398 57.747 52.213 1.00 21.70 O ATOM 2229 CB THR B 123 27.635 60.088 53.037 1.00 23.70 C ATOM 2230 OG1 THR B 123 27.141 60.524 51.580 1.00 24.90 O ATOM 2231 CG2 THR B 123 29.061 60.750 53.051 1.00 23.60 C ATOM 2232 N HIS B 124 25.421 58.272 54.302 1.00 23.40 N ATOM 2233 CA HIS B 124 24.139 57.844 54.714 1.00 23.60 C ATOM 2234 C HIS B 124 23.403 58.909 55.420 1.00 25.70 C ATOM 2235 O HIS B 124 24.139 59.781 56.178 1.00 28.00 O ATOM 2236 CB HIS B 124 24.372 56.649 55.744 1.00 30.20 C ATOM 2237 CG HIS B 124 24.913 55.406 55.141 1.00 32.40 C ATOM 2238 ND1 HIS B 124 24.284 54.219 54.743 1.00 36.60 N ATOM 2239 CD2 HIS B 124 26.246 55.341 54.692 1.00 34.40 C ATOM 2240 CE1 HIS B 124 25.151 53.525 54.052 1.00 33.50 C ATOM 2241 NE2 HIS B 124 26.358 54.178 54.022 1.00 37.70 N ATOM 2242 N PHE B 125 22.126 58.942 55.420 1.00 24.40 N ATOM 2243 CA PHE B 125 21.296 59.878 56.185 1.00 22.20 C ATOM 2244 C PHE B 125 21.371 59.378 57.620 1.00 25.70 C ATOM 2245 O PHE B 125 21.441 58.142 57.833 1.00 27.00 O ATOM 2246 CB PHE B 125 19.781 59.741 55.604 1.00 23.50 C ATOM 2247 CG PHE B 125 18.900 60.928 55.994 1.00 19.10 C ATOM 2248 CD1 PHE B 125 19.059 62.171 55.560 1.00 20.30 C ATOM 2249 CD2 PHE B 125 18.015 60.798 57.031 1.00 21.30 C ATOM 2250 CE1 PHE B 125 18.313 63.220 55.906 1.00 20.10 C ATOM 2251 CE2 PHE B 125 17.232 61.816 57.524 1.00 22.60 C ATOM 2252 CZ PHE B 125 17.400 63.123 56.943 1.00 22.90 C ATOM 2253 N PRO B 126 21.347 60.290 58.561 1.00 26.20 N ATOM 2254 CA PRO B 126 21.427 59.846 59.922 1.00 32.40 C ATOM 2255 C PRO B 126 20.173 59.095 60.275 1.00 33.40 C ATOM 2256 O PRO B 126 19.054 58.998 59.731 1.00 32.40 O ATOM 2257 CB PRO B 126 21.501 61.105 60.738 1.00 32.40 C ATOM 2258 CG PRO B 126 21.361 62.155 59.900 1.00 31.60 C ATOM 2259 CD PRO B 126 21.389 61.816 58.473 1.00 27.60 C ATOM 2260 N ASP B 127 20.508 58.239 61.253 1.00 39.20 N ATOM 2261 CA ASP B 127 19.446 57.287 61.805 1.00 47.00 C ATOM 2262 C ASP B 127 18.434 58.183 62.519 1.00 46.40 C ATOM 2263 O ASP B 127 19.008 59.063 63.232 1.00 51.20 O ATOM 2264 CB ASP B 127 19.968 56.205 62.776 1.00 52.40 C ATOM 2265 CG ASP B 127 19.068 54.905 62.629 1.00 57.10 C ATOM 2266 OD1 ASP B 127 17.940 54.792 61.974 1.00 60.80 O ATOM 2267 OD2 ASP B 127 19.544 53.856 63.284 1.00 62.00 O ATOM 2268 N TYR B 128 17.185 58.070 62.166 1.00 47.30 N ATOM 2269 CA TYR B 128 16.211 58.966 62.953 1.00 45.30 C ATOM 2270 C TYR B 128 15.349 57.860 63.637 1.00 46.40 C ATOM 2271 O TYR B 128 15.353 56.673 63.269 1.00 49.50 O ATOM 2272 CB TYR B 128 15.526 59.846 61.967 1.00 43.50 C ATOM 2273 CG TYR B 128 14.622 59.265 60.908 1.00 41.30 C ATOM 2274 CD1 TYR B 128 15.288 58.901 59.797 1.00 39.00 C ATOM 2275 CD2 TYR B 128 13.275 59.192 60.959 1.00 38.50 C ATOM 2276 CE1 TYR B 128 14.608 58.385 58.789 1.00 42.10 C ATOM 2277 CE2 TYR B 128 12.538 58.675 59.863 1.00 42.20 C ATOM 2278 CZ TYR B 128 13.228 58.288 58.811 1.00 39.30 C ATOM 2279 OH TYR B 128 12.799 57.577 57.597 1.00 48.40 O ATOM 2280 N GLU B 129 14.566 58.199 64.578 1.00 48.40 N ATOM 2281 CA GLU B 129 13.633 57.408 65.395 1.00 52.10 C ATOM 2282 C GLU B 129 12.272 57.634 64.740 1.00 49.90 C ATOM 2283 O GLU B 129 11.722 58.667 64.748 1.00 47.20 O ATOM 2284 CB GLU B 129 13.629 58.062 66.873 1.00 52.60 C ATOM 2285 CG GLU B 129 12.794 57.117 67.889 1.00 56.30 C ATOM 2286 N PRO B 130 11.858 56.576 64.108 1.00 50.70 N ATOM 2287 CA PRO B 130 10.627 56.608 63.343 1.00 53.30 C ATOM 2288 C PRO B 130 9.411 56.713 64.144 1.00 51.80 C ATOM 2289 O PRO B 130 8.469 57.198 63.490 1.00 54.00 O ATOM 2290 CB PRO B 130 10.697 55.567 62.202 1.00 56.60 C ATOM 2291 CG PRO B 130 11.340 54.453 63.048 1.00 58.10 C ATOM 2292 CD PRO B 130 12.422 55.196 64.041 1.00 55.80 C ATOM 2293 N ASP B 131 9.508 56.399 65.395 1.00 48.00 N ATOM 2294 CA ASP B 131 8.343 56.592 66.292 1.00 44.60 C ATOM 2295 C ASP B 131 8.399 57.949 66.631 1.00 41.30 C ATOM 2296 O ASP B 131 7.341 58.377 67.109 1.00 42.50 O ATOM 2297 CB ASP B 131 8.436 55.494 67.550 1.00 48.50 C ATOM 2298 N ASP B 132 9.439 58.812 66.432 1.00 41.30 N ATOM 2299 CA ASP B 132 9.280 60.217 66.807 1.00 35.40 C ATOM 2300 C ASP B 132 8.753 61.194 65.660 1.00 32.40 C ATOM 2301 O ASP B 132 8.609 62.381 66.035 1.00 30.00 O ATOM 2302 CB ASP B 132 10.786 60.710 66.954 1.00 46.30 C ATOM 2303 CG ASP B 132 11.489 60.201 68.183 1.00 50.80 C ATOM 2304 OD1 ASP B 132 10.897 59.692 69.117 1.00 56.10 O ATOM 2305 OD2 ASP B 132 12.752 60.435 68.080 1.00 57.20 O ATOM 2306 N TRP B 133 8.418 60.613 64.564 1.00 29.60 N ATOM 2307 CA TRP B 133 7.980 61.501 63.387 1.00 28.00 C ATOM 2308 C TRP B 133 6.581 60.871 62.894 1.00 25.70 C ATOM 2309 O TRP B 133 6.269 59.652 62.967 1.00 30.50 O ATOM 2310 CB TRP B 133 8.889 61.347 62.283 1.00 26.80 C ATOM 2311 CG TRP B 133 10.240 61.799 62.577 1.00 28.70 C ATOM 2312 CD1 TRP B 133 11.242 61.065 63.225 1.00 30.50 C ATOM 2313 CD2 TRP B 133 10.739 63.115 62.408 1.00 24.40 C ATOM 2314 NE1 TRP B 133 12.254 61.929 63.453 1.00 28.30 N ATOM 2315 CE2 TRP B 133 11.988 63.196 63.070 1.00 27.80 C ATOM 2316 CE3 TRP B 133 10.170 64.213 61.923 1.00 21.10 C ATOM 2317 CZ2 TRP B 133 12.655 64.415 62.886 1.00 24.90 C ATOM 2318 CZ3 TRP B 133 10.804 65.505 61.827 1.00 23.00 C ATOM 2319 CH2 TRP B 133 12.063 65.521 62.276 1.00 19.20 C ATOM 2320 N GLU B 134 5.817 61.678 62.430 1.00 24.20 N ATOM 2321 CA GLU B 134 4.456 61.388 61.967 1.00 23.50 C ATOM 2322 C GLU B 134 4.526 61.622 60.430 1.00 23.30 C ATOM 2323 O GLU B 134 4.684 62.768 59.973 1.00 21.60 O ATOM 2324 CB GLU B 134 3.612 62.348 62.673 1.00 21.60 C ATOM 2325 CG GLU B 134 2.069 62.292 62.048 1.00 30.00 C ATOM 2326 CD GLU B 134 1.165 63.261 62.761 1.00 30.20 C ATOM 2327 OE1 GLU B 134 1.454 64.149 63.578 1.00 37.80 O ATOM 2328 OE2 GLU B 134 0.023 63.204 62.136 1.00 28.30 O ATOM 2329 N SER B 135 4.111 60.645 59.569 1.00 23.50 N ATOM 2330 CA SER B 135 4.022 60.815 58.157 1.00 23.70 C ATOM 2331 C SER B 135 2.815 61.662 57.884 1.00 25.50 C ATOM 2332 O SER B 135 1.683 61.428 58.252 1.00 24.00 O ATOM 2333 CB SER B 135 3.920 59.361 57.450 1.00 25.60 C ATOM 2334 OG SER B 135 3.985 59.717 56.067 1.00 28.00 O ATOM 2335 N VAL B 136 2.722 62.792 57.266 1.00 19.70 N ATOM 2336 CA VAL B 136 1.697 63.584 56.877 1.00 20.30 C ATOM 2337 C VAL B 136 1.450 63.608 55.361 1.00 22.00 C ATOM 2338 O VAL B 136 0.466 64.165 54.817 1.00 22.10 O ATOM 2339 CB VAL B 136 1.762 65.021 57.443 1.00 20.80 C ATOM 2340 CG1 VAL B 136 1.706 64.956 59.076 1.00 21.70 C ATOM 2341 CG2 VAL B 136 2.960 65.884 56.943 1.00 16.00 C ATOM 2342 N PHE B 137 2.289 62.865 54.582 1.00 18.50 N ATOM 2343 CA PHE B 137 2.023 62.776 53.110 1.00 13.90 C ATOM 2344 C PHE B 137 3.006 61.606 52.720 1.00 18.20 C ATOM 2345 O PHE B 137 4.130 61.533 53.110 1.00 18.80 O ATOM 2346 CB PHE B 137 2.550 64.060 52.419 1.00 17.30 C ATOM 2347 CG PHE B 137 2.424 64.068 50.948 1.00 15.70 C ATOM 2348 CD1 PHE B 137 1.179 64.254 50.344 1.00 16.00 C ATOM 2349 CD2 PHE B 137 3.482 63.753 50.205 1.00 17.80 C ATOM 2350 CE1 PHE B 137 0.974 64.254 48.991 1.00 20.50 C ATOM 2351 CE2 PHE B 137 3.272 63.681 48.866 1.00 15.60 C ATOM 2352 CZ PHE B 137 2.181 63.971 48.270 1.00 20.80 C ATOM 2353 N SER B 138 2.331 60.920 51.875 1.00 18.50 N ATOM 2354 CA SER B 138 3.011 59.692 51.205 1.00 15.30 C ATOM 2355 C SER B 138 2.484 59.604 49.800 1.00 18.40 C ATOM 2356 O SER B 138 1.305 59.709 49.432 1.00 17.00 O ATOM 2357 CB SER B 138 2.540 58.603 52.198 1.00 25.50 C ATOM 2358 OG SER B 138 3.160 57.706 51.830 1.00 35.30 O ATOM 2359 N GLU B 139 3.393 59.353 48.844 1.00 15.10 N ATOM 2360 CA GLU B 139 2.983 59.143 47.476 1.00 18.10 C ATOM 2361 C GLU B 139 4.032 58.247 46.711 1.00 19.50 C ATOM 2362 O GLU B 139 5.043 58.675 46.402 1.00 19.10 O ATOM 2363 CB GLU B 139 2.899 60.435 46.733 1.00 17.80 C ATOM 2364 CG GLU B 139 2.223 60.427 45.364 1.00 23.60 C ATOM 2365 CD GLU B 139 2.200 61.614 44.666 1.00 23.60 C ATOM 2366 OE1 GLU B 139 2.960 62.139 43.930 1.00 25.30 O ATOM 2367 OE2 GLU B 139 1.156 62.373 45.100 1.00 27.40 O ATOM 2368 N PHE B 140 3.510 57.053 46.203 1.00 18.80 N ATOM 2369 CA PHE B 140 4.395 56.132 45.504 1.00 16.20 C ATOM 2370 C PHE B 140 4.078 56.229 44.004 1.00 16.60 C ATOM 2371 O PHE B 140 3.132 56.495 43.452 1.00 18.50 O ATOM 2372 CB PHE B 140 3.817 54.744 45.887 1.00 21.90 C ATOM 2373 CG PHE B 140 4.736 53.621 45.387 1.00 22.60 C ATOM 2374 CD1 PHE B 140 6.017 53.355 45.740 1.00 29.30 C ATOM 2375 CD2 PHE B 140 4.325 52.992 44.224 1.00 28.50 C ATOM 2376 CE1 PHE B 140 6.717 52.386 45.048 1.00 28.10 C ATOM 2377 CE2 PHE B 140 4.955 51.999 43.430 1.00 31.30 C ATOM 2378 CZ PHE B 140 6.199 51.619 43.989 1.00 27.80 C ATOM 2379 N HIS B 141 5.244 56.035 43.364 1.00 17.30 N ATOM 2380 CA HIS B 141 5.346 56.003 41.944 1.00 16.50 C ATOM 2381 C HIS B 141 6.358 54.994 41.480 1.00 18.70 C ATOM 2382 O HIS B 141 7.486 54.736 41.848 1.00 17.90 O ATOM 2383 CB HIS B 141 5.905 57.343 41.444 1.00 19.50 C ATOM 2384 CG HIS B 141 5.136 58.562 41.738 1.00 18.90 C ATOM 2385 ND1 HIS B 141 4.232 58.885 40.855 1.00 24.90 N ATOM 2386 CD2 HIS B 141 5.183 59.273 42.841 1.00 19.40 C ATOM 2387 CE1 HIS B 141 3.636 59.999 41.311 1.00 23.70 C ATOM 2388 NE2 HIS B 141 4.106 60.314 42.422 1.00 19.50 N ATOM 2389 N ASP B 142 5.910 54.219 40.392 1.00 19.10 N ATOM 2390 CA ASP B 142 6.814 53.363 39.700 1.00 18.90 C ATOM 2391 C ASP B 142 7.784 54.138 38.693 1.00 17.00 C ATOM 2392 O ASP B 142 7.546 55.325 38.310 1.00 19.20 O ATOM 2393 CB ASP B 142 5.966 52.346 38.781 1.00 20.10 C ATOM 2394 CG ASP B 142 5.118 51.232 39.472 1.00 21.80 C ATOM 2395 OD1 ASP B 142 5.635 50.788 40.502 1.00 27.90 O ATOM 2396 OD2 ASP B 142 4.083 50.973 38.722 1.00 21.80 O ATOM 2397 N ALA B 143 8.837 53.347 38.354 1.00 16.60 N ATOM 2398 CA ALA B 143 9.797 53.815 37.229 1.00 18.90 C ATOM 2399 C ALA B 143 8.921 54.074 35.963 1.00 17.00 C ATOM 2400 O ALA B 143 7.789 53.371 35.875 1.00 16.40 O ATOM 2401 CB ALA B 143 10.921 52.790 37.015 1.00 12.60 C ATOM 2402 N ASP B 144 9.359 54.962 35.147 1.00 18.00 N ATOM 2403 CA ASP B 144 8.693 55.228 33.860 1.00 16.20 C ATOM 2404 C ASP B 144 9.709 55.616 32.859 1.00 19.10 C ATOM 2405 O ASP B 144 10.869 55.398 33.051 1.00 18.70 O ATOM 2406 CB ASP B 144 7.528 56.245 34.102 1.00 19.80 C ATOM 2407 CG ASP B 144 7.980 57.610 34.544 1.00 22.10 C ATOM 2408 OD1 ASP B 144 9.084 57.973 34.375 1.00 18.00 O ATOM 2409 OD2 ASP B 144 7.103 58.239 35.221 1.00 20.90 O ATOM 2410 N ALA B 145 9.131 56.181 31.719 1.00 16.40 N ATOM 2411 CA ALA B 145 9.942 56.504 30.564 1.00 18.20 C ATOM 2412 C ALA B 145 10.958 57.569 30.947 1.00 17.50 C ATOM 2413 O ALA B 145 11.951 57.513 30.189 1.00 20.90 O ATOM 2414 CB ALA B 145 9.205 57.182 29.424 1.00 19.90 C ATOM 2415 N GLN B 146 10.730 58.320 32.080 1.00 20.70 N ATOM 2416 CA GLN B 146 11.732 59.313 32.330 1.00 18.70 C ATOM 2417 C GLN B 146 12.468 59.119 33.654 1.00 17.10 C ATOM 2418 O GLN B 146 13.391 59.814 33.911 1.00 17.80 O ATOM 2419 CB GLN B 146 11.042 60.702 32.425 1.00 21.20 C ATOM 2420 CG GLN B 146 10.590 60.968 30.880 1.00 28.40 C ATOM 2421 CD GLN B 146 10.021 62.308 31.013 1.00 35.00 C ATOM 2422 OE1 GLN B 146 10.511 63.075 30.263 1.00 38.50 O ATOM 2423 NE2 GLN B 146 9.187 62.817 31.756 1.00 38.40 N ATOM 2424 N ASN B 147 11.955 58.215 34.507 1.00 15.30 N ATOM 2425 CA ASN B 147 12.496 58.021 35.868 1.00 14.40 C ATOM 2426 C ASN B 147 12.953 56.633 36.074 1.00 17.00 C ATOM 2427 O ASN B 147 12.184 55.656 35.816 1.00 16.20 O ATOM 2428 CB ASN B 147 11.424 58.377 37.045 1.00 14.20 C ATOM 2429 CG ASN B 147 11.051 59.846 36.868 1.00 17.80 C ATOM 2430 OD1 ASN B 147 11.699 60.548 37.530 1.00 16.10 O ATOM 2431 ND2 ASN B 147 9.989 60.201 36.089 1.00 15.50 N ATOM 2432 N SER B 148 14.225 56.318 36.339 1.00 15.10 N ATOM 2433 CA SER B 148 14.864 54.986 36.287 1.00 16.70 C ATOM 2434 C SER B 148 14.407 54.017 37.332 1.00 13.60 C ATOM 2435 O SER B 148 14.608 52.766 37.170 1.00 16.50 O ATOM 2436 CB SER B 148 16.411 55.341 36.199 1.00 14.40 C ATOM 2437 OG SER B 148 16.803 55.745 37.464 1.00 15.60 O ATOM 2438 N HIS B 149 13.899 54.429 38.465 1.00 15.90 N ATOM 2439 CA HIS B 149 13.550 53.678 39.583 1.00 16.30 C ATOM 2440 C HIS B 149 12.277 54.057 40.223 1.00 17.50 C ATOM 2441 O HIS B 149 11.923 55.171 39.928 1.00 17.60 O ATOM 2442 CB HIS B 149 14.608 53.880 40.532 1.00 18.20 C ATOM 2443 CG HIS B 149 16.164 53.379 40.311 1.00 17.10 C ATOM 2444 ND1 HIS B 149 17.083 54.082 39.509 1.00 20.30 N ATOM 2445 CD2 HIS B 149 16.761 52.184 40.627 1.00 21.00 C ATOM 2446 CE1 HIS B 149 18.178 53.315 39.531 1.00 20.20 C ATOM 2447 NE2 HIS B 149 18.001 52.217 40.156 1.00 20.50 N ATOM 2448 N SER B 150 11.662 53.218 40.921 1.00 17.70 N ATOM 2449 CA SER B 150 10.478 53.573 41.686 1.00 18.60 C ATOM 2450 C SER B 150 10.921 54.372 42.908 1.00 16.50 C ATOM 2451 O SER B 150 12.095 54.259 43.437 1.00 18.80 O ATOM 2452 CB SER B 150 9.527 52.362 41.973 1.00 22.40 C ATOM 2453 OG SER B 150 10.119 51.805 43.040 1.00 33.30 O ATOM 2454 N TYR B 151 10.058 55.236 43.408 1.00 19.20 N ATOM 2455 CA TYR B 151 10.198 56.156 44.526 1.00 16.50 C ATOM 2456 C TYR B 151 9.117 56.576 45.335 1.00 16.30 C ATOM 2457 O TYR B 151 8.022 56.407 44.666 1.00 16.40 O ATOM 2458 CB TYR B 151 10.879 57.448 43.930 1.00 20.70 C ATOM 2459 CG TYR B 151 10.175 58.150 42.805 1.00 16.00 C ATOM 2460 CD1 TYR B 151 10.264 57.593 41.480 1.00 18.70 C ATOM 2461 CD2 TYR B 151 9.247 59.208 43.003 1.00 18.80 C ATOM 2462 CE1 TYR B 151 9.588 58.183 40.407 1.00 16.40 C ATOM 2463 CE2 TYR B 151 8.581 59.700 41.966 1.00 19.40 C ATOM 2464 CZ TYR B 151 8.749 59.248 40.605 1.00 18.20 C ATOM 2465 OH TYR B 151 7.989 59.709 39.737 1.00 21.30 O ATOM 2466 N CYS B 152 9.271 56.939 46.453 1.00 15.90 N ATOM 2467 CA CYS B 152 8.059 57.456 47.145 1.00 16.10 C ATOM 2468 C CYS B 152 8.385 58.764 47.814 1.00 15.40 C ATOM 2469 O CYS B 152 9.415 58.724 48.476 1.00 18.20 O ATOM 2470 CB CYS B 152 7.751 56.342 48.211 1.00 21.30 C ATOM 2471 SG CYS B 152 6.339 56.576 49.307 1.00 31.50 S ATOM 2472 N PHE B 153 7.569 59.660 47.829 1.00 17.00 N ATOM 2473 CA PHE B 153 7.593 60.944 48.476 1.00 15.60 C ATOM 2474 C PHE B 153 7.005 60.895 49.896 1.00 17.60 C ATOM 2475 O PHE B 153 5.882 60.322 49.859 1.00 17.00 O ATOM 2476 CB PHE B 153 6.996 61.993 47.689 1.00 15.90 C ATOM 2477 CG PHE B 153 7.602 62.268 46.431 1.00 16.40 C ATOM 2478 CD1 PHE B 153 9.033 62.308 46.129 1.00 15.80 C ATOM 2479 CD2 PHE B 153 6.786 62.324 45.320 1.00 18.60 C ATOM 2480 CE1 PHE B 153 9.480 62.615 44.894 1.00 19.00 C ATOM 2481 CE2 PHE B 153 7.276 62.623 43.937 1.00 19.60 C ATOM 2482 CZ PHE B 153 8.697 62.696 43.856 1.00 18.10 C ATOM 2483 N LYS B 154 7.565 61.299 50.852 1.00 17.50 N ATOM 2484 CA LYS B 154 7.033 61.477 52.183 1.00 18.10 C ATOM 2485 C LYS B 154 7.276 62.768 52.904 1.00 16.70 C ATOM 2486 O LYS B 154 8.516 63.237 52.625 1.00 19.00 O ATOM 2487 CB LYS B 154 7.630 60.411 53.235 1.00 22.60 C ATOM 2488 CG LYS B 154 7.360 59.119 52.720 1.00 30.20 C ATOM 2489 CD LYS B 154 7.467 58.385 54.074 1.00 35.90 C ATOM 2490 CE LYS B 154 7.103 57.093 53.059 1.00 44.00 C ATOM 2491 NZ LYS B 154 5.668 56.705 53.684 1.00 49.40 N ATOM 2492 N ILE B 155 6.497 63.293 53.647 1.00 15.10 N ATOM 2493 CA ILE B 155 6.819 64.447 54.508 1.00 15.30 C ATOM 2494 C ILE B 155 6.497 63.858 55.839 1.00 14.90 C ATOM 2495 O ILE B 155 5.491 63.325 56.170 1.00 16.90 O ATOM 2496 CB ILE B 155 6.027 65.675 54.170 1.00 19.00 C ATOM 2497 CG1 ILE B 155 6.204 66.062 52.750 1.00 18.70 C ATOM 2498 CG2 ILE B 155 6.306 66.805 55.185 1.00 17.40 C ATOM 2499 CD1 ILE B 155 5.369 67.023 52.080 1.00 17.90 C ATOM 2500 N LEU B 156 7.388 64.125 56.766 1.00 18.40 N ATOM 2501 CA LEU B 156 7.346 63.729 58.245 1.00 17.40 C ATOM 2502 C LEU B 156 7.551 65.037 59.002 1.00 22.30 C ATOM 2503 O LEU B 156 8.217 65.949 58.686 1.00 20.50 O ATOM 2504 CB LEU B 156 8.492 62.776 58.598 1.00 20.50 C ATOM 2505 CG LEU B 156 8.399 61.468 57.811 1.00 24.50 C ATOM 2506 CD1 LEU B 156 9.499 60.548 58.252 1.00 27.40 C ATOM 2507 CD2 LEU B 156 7.397 60.653 57.259 1.00 25.50 C ATOM 2508 N GLU B 157 6.717 64.964 60.099 1.00 21.40 N ATOM 2509 CA GLU B 157 6.661 66.127 60.996 1.00 22.80 C ATOM 2510 C GLU B 157 6.945 65.505 62.364 1.00 23.20 C ATOM 2511 O GLU B 157 6.530 64.480 62.703 1.00 28.10 O ATOM 2512 CB GLU B 157 5.430 66.853 60.959 1.00 26.90 C ATOM 2513 CG GLU B 157 4.931 67.620 59.863 1.00 35.10 C ATOM 2514 CD GLU B 157 3.636 68.460 60.246 1.00 37.80 C ATOM 2515 OE1 GLU B 157 2.941 68.339 61.209 1.00 43.50 O ATOM 2516 OE2 GLU B 157 3.524 69.186 59.253 1.00 43.50 O ATOM 2517 N ARG B 158 7.854 66.127 63.122 1.00 25.00 N ATOM 2518 CA ARG B 158 8.283 65.739 64.402 1.00 30.40 C ATOM 2519 C ARG B 158 7.057 65.715 65.446 1.00 28.40 C ATOM 2520 O ARG B 158 6.432 66.716 65.454 1.00 31.40 O ATOM 2521 CB ARG B 158 9.359 66.942 64.836 1.00 32.20 C ATOM 2522 CG ARG B 158 10.175 66.320 65.961 1.00 38.70 C ATOM 2523 CD ARG B 158 11.112 67.604 66.432 1.00 40.20 C ATOM 2524 NE ARG B 158 12.482 67.055 66.175 1.00 42.00 N ATOM 2525 CZ ARG B 158 13.456 66.143 66.101 1.00 41.60 C ATOM 2526 NH1 ARG B 158 13.498 64.988 66.873 1.00 41.40 N ATOM 2527 NH2 ARG B 158 14.594 66.224 65.373 1.00 39.40 N ATOM 2528 N ARG B 159 7.141 64.536 66.116 1.00 28.20 N ATOM 2529 CA ARG B 159 5.803 64.415 67.153 1.00 33.40 C ATOM 2530 C ARG B 159 6.437 65.142 68.484 1.00 38.20 C ATOM 2531 O ARG B 159 7.621 64.996 68.874 1.00 38.90 O ATOM 2532 CB ARG B 159 5.686 63.051 67.322 1.00 29.70 C ATOM 2533 CG ARG B 159 5.001 62.187 66.403 1.00 29.30 C ATOM 2534 CD ARG B 159 4.778 60.782 66.873 1.00 28.90 C ATOM 2535 NE ARG B 159 4.521 59.822 65.719 1.00 26.50 N ATOM 2536 CZ ARG B 159 3.114 59.709 65.446 1.00 25.40 C ATOM 2537 NH1 ARG B 159 2.228 60.435 65.954 1.00 24.90 N ATOM 2538 NH2 ARG B 159 2.969 58.780 64.497 1.00 25.20 N ATOM 2539 OXT ARG B 159 5.505 66.030 68.860 1.00 43.20 O TER 2540 ARG B 159 HETATM 2541 CL CL A 160 11.750 52.951 20.523 1.00 28.60 CL HETATM 2542 N1 MTX A 161 22.983 58.667 24.488 1.00 15.10 N HETATM 2543 C2 MTX A 161 23.468 58.215 23.282 1.00 17.30 C HETATM 2544 NA2 MTX A 161 24.797 58.223 23.208 1.00 16.50 N HETATM 2545 N3 MTX A 161 22.792 57.819 22.230 1.00 17.90 N HETATM 2546 C4 MTX A 161 21.459 57.803 22.068 1.00 18.60 C HETATM 2547 NA4 MTX A 161 20.821 57.440 21.075 1.00 18.10 N HETATM 2548 C4A MTX A 161 20.900 58.304 23.363 1.00 18.90 C HETATM 2549 N5 MTX A 161 19.558 58.514 23.370 1.00 19.80 N HETATM 2550 C6 MTX A 161 18.989 58.982 24.422 1.00 18.60 C HETATM 2551 C7 MTX A 161 19.781 59.256 25.628 1.00 18.80 C HETATM 2552 N8 MTX A 161 21.096 59.176 25.562 1.00 21.90 N HETATM 2553 C8A MTX A 161 21.608 58.594 24.363 1.00 19.50 C HETATM 2554 C9 MTX A 161 17.465 59.006 24.451 1.00 20.50 C HETATM 2555 N10 MTX A 161 16.957 59.967 25.533 1.00 17.40 N HETATM 2556 CM MTX A 161 16.225 59.184 26.643 1.00 22.30 C HETATM 2557 C11 MTX A 161 18.122 64.100 25.805 1.00 22.10 C HETATM 2558 C12 MTX A 161 17.288 63.511 26.732 1.00 18.80 C HETATM 2559 C13 MTX A 161 16.845 62.195 26.688 1.00 18.10 C HETATM 2560 C14 MTX A 161 17.320 61.452 25.680 1.00 19.70 C HETATM 2561 C15 MTX A 161 18.141 62.098 24.672 1.00 17.60 C HETATM 2562 C16 MTX A 161 18.518 63.414 24.738 1.00 17.00 C HETATM 2563 C MTX A 161 18.192 65.626 25.834 1.00 23.30 C HETATM 2564 O MTX A 161 17.516 66.280 26.783 1.00 25.90 O HETATM 2565 N MTX A 161 19.329 65.981 25.135 1.00 21.30 N HETATM 2566 CA MTX A 161 19.837 67.459 25.135 1.00 22.60 C HETATM 2567 CT MTX A 161 20.159 67.548 23.635 1.00 22.80 C HETATM 2568 O1 MTX A 161 20.289 66.659 22.848 1.00 21.30 O HETATM 2569 O2 MTX A 161 19.921 68.750 23.149 1.00 27.20 O HETATM 2570 CB MTX A 161 21.217 67.669 25.761 1.00 27.40 C HETATM 2571 CG MTX A 161 20.891 67.636 27.320 1.00 36.20 C HETATM 2572 CD MTX A 161 19.921 68.524 28.357 1.00 41.50 C HETATM 2573 OE1 MTX A 161 19.413 68.371 29.593 1.00 49.10 O HETATM 2574 OE2 MTX A 161 19.441 69.469 27.489 1.00 42.50 O HETATM 2575 CL CL B 160 28.190 68.250 51.411 1.00 31.90 CL HETATM 2576 CA CA B 161 -0.163 59.862 58.649 1.00 25.90 CA HETATM 2577 N1 MTX B 162 16.724 65.101 45.857 1.00 16.60 N HETATM 2578 C2 MTX B 162 16.136 65.424 47.049 1.00 13.40 C HETATM 2579 NA2 MTX B 162 14.808 64.996 47.270 1.00 16.10 N HETATM 2580 N3 MTX B 162 16.766 66.078 48.071 1.00 15.30 N HETATM 2581 C4 MTX B 162 18.001 66.587 47.924 1.00 15.70 C HETATM 2582 NA4 MTX B 162 18.523 67.297 48.888 1.00 14.30 N HETATM 2583 C4A MTX B 162 18.630 66.369 46.644 1.00 14.30 C HETATM 2584 N5 MTX B 162 19.814 66.982 46.490 1.00 21.30 N HETATM 2585 C6 MTX B 162 20.308 66.821 45.261 1.00 20.20 C HETATM 2586 C7 MTX B 162 19.725 66.102 44.371 1.00 17.60 C HETATM 2587 N8 MTX B 162 18.560 65.424 44.401 1.00 16.70 N HETATM 2588 C8A MTX B 162 17.991 65.747 45.644 1.00 17.50 C HETATM 2589 C9 MTX B 162 21.711 67.394 45.048 1.00 22.70 C HETATM 2590 N10 MTX B 162 22.028 67.717 43.540 1.00 22.50 N HETATM 2591 CM MTX B 162 23.296 66.877 43.297 1.00 22.60 C HETATM 2592 C11 MTX B 162 19.702 69.969 41.061 1.00 20.90 C HETATM 2593 C12 MTX B 162 20.746 69.211 40.495 1.00 22.10 C HETATM 2594 C13 MTX B 162 21.534 68.508 41.355 1.00 21.50 C HETATM 2595 C14 MTX B 162 21.189 68.492 42.724 1.00 22.70 C HETATM 2596 C15 MTX B 162 20.168 69.307 43.231 1.00 22.10 C HETATM 2597 C16 MTX B 162 19.422 70.099 42.451 1.00 23.10 C HETATM 2598 C MTX B 162 18.966 70.777 40.090 1.00 25.00 C HETATM 2599 O MTX B 162 19.469 71.019 39.002 1.00 28.90 O HETATM 2600 N MTX B 162 17.735 71.051 40.429 1.00 26.70 N HETATM 2601 CA MTX B 162 16.877 71.923 39.715 1.00 25.40 C HETATM 2602 CT MTX B 162 16.397 72.948 40.561 1.00 25.90 C HETATM 2603 O1 MTX B 162 16.202 72.626 41.863 1.00 22.50 O HETATM 2604 O2 MTX B 162 15.866 74.111 40.362 1.00 25.00 O HETATM 2605 CB MTX B 162 15.656 71.197 39.259 1.00 28.40 C HETATM 2606 CG MTX B 162 16.080 70.349 37.905 1.00 41.00 C HETATM 2607 CD MTX B 162 16.286 70.898 36.272 1.00 49.50 C HETATM 2608 OE1 MTX B 162 17.507 70.413 35.853 1.00 55.40 O HETATM 2609 OE2 MTX B 162 15.722 72.117 36.236 1.00 54.20 O HETATM 2610 O HOH A 162 14.724 49.464 22.590 0.99 25.30 O HETATM 2611 O HOH A 163 22.932 59.466 28.571 1.02 39.50 O HETATM 2612 O HOH A 164 24.675 54.929 4.862 0.99 37.00 O HETATM 2613 O HOH A 165 27.295 57.319 21.583 1.00 15.90 O HETATM 2614 O HOH A 166 28.977 47.446 26.099 0.90 47.50 O HETATM 2615 O HOH A 167 29.821 48.326 28.394 1.05 47.00 O HETATM 2616 O HOH A 168 20.774 54.840 23.510 1.04 31.40 O HETATM 2617 O HOH A 169 20.341 52.863 25.974 1.01 29.70 O HETATM 2618 O HOH A 170 23.081 51.119 37.552 0.99 35.30 O HETATM 2619 O HOH A 171 18.984 57.472 32.131 0.97 28.60 O HETATM 2620 O HOH A 172 22.102 60.387 31.204 1.03 34.30 O HETATM 2621 O HOH A 173 20.014 55.511 26.209 0.91 37.70 O HETATM 2622 O HOH A 174 17.134 56.560 29.490 1.08 31.50 O HETATM 2623 O HOH A 175 11.182 49.173 30.623 1.00 23.20 O HETATM 2624 O HOH A 176 17.283 55.171 22.340 1.05 31.80 O HETATM 2625 O HOH A 177 24.125 44.773 31.248 0.90 31.10 O HETATM 2626 O HOH A 178 14.193 50.255 29.667 0.99 21.00 O HETATM 2627 O HOH A 179 7.994 53.081 17.184 1.03 32.40 O HETATM 2628 O HOH A 180 4.503 52.895 23.363 1.05 53.50 O HETATM 2629 O HOH A 181 11.997 71.689 22.627 1.04 45.10 O HETATM 2630 O HOH A 182 10.972 68.637 14.381 1.00 37.10 O HETATM 2631 O HOH A 183 9.359 67.620 11.821 1.08 41.00 O HETATM 2632 O HOH A 184 17.721 60.742 1.839 0.94 50.70 O HETATM 2633 O HOH A 185 30.049 62.623 10.085 0.81 48.80 O HETATM 2634 O HOH A 186 29.336 64.310 14.168 1.03 38.80 O HETATM 2635 O HOH A 187 30.366 50.287 37.494 0.94 51.50 O HETATM 2636 O HOH A 188 16.146 46.469 27.828 1.04 36.60 O HETATM 2637 O HOH A 189 13.722 52.976 23.892 1.05 40.10 O HETATM 2638 O HOH A 190 16.742 52.120 23.289 1.09 43.70 O HETATM 2639 O HOH A 191 21.981 68.282 8.298 0.94 30.60 O HETATM 2640 O HOH A 192 25.962 67.313 8.710 1.01 47.00 O HETATM 2641 O HOH A 193 10.049 50.328 14.087 0.73 51.30 O HETATM 2642 O HOH A 194 6.507 69.316 25.569 0.78 54.10 O HETATM 2643 O HOH A 195 16.635 47.914 31.314 0.83 55.70 O HETATM 2644 O HOH A 196 40.807 59.200 27.960 1.02 34.80 O HETATM 2645 O HOH A 197 11.694 50.061 22.855 1.05 46.80 O HETATM 2646 O HOH A 198 42.373 54.275 12.785 0.87 58.30 O HETATM 2647 O HOH A 199 26.917 44.765 10.195 0.88 51.40 O HETATM 2648 O HOH A 200 34.156 59.466 8.621 0.72 52.70 O HETATM 2649 O HOH A 201 20.849 58.360 2.244 0.88 58.50 O HETATM 2650 O HOH A 202 7.136 54.098 2.052 0.93 55.20 O HETATM 2651 O HOH A 203 4.736 58.950 1.964 0.89 55.20 O HETATM 2652 O HOH A 204 4.018 55.285 1.530 0.81 55.80 O HETATM 2653 O HOH A 205 1.683 51.030 2.508 0.77 56.00 O HETATM 2654 O HOH A 206 12.175 70.656 10.497 0.91 57.10 O HETATM 2655 O HOH A 207 14.631 68.597 5.495 0.96 60.00 O HETATM 2656 O HOH A 208 -0.997 49.714 11.630 1.02 54.70 O HETATM 2657 O HOH A 209 2.354 55.389 4.450 0.88 61.10 O HETATM 2658 O HOH A 210 23.375 65.917 8.231 1.00 31.70 O HETATM 2659 O HOH A 211 18.877 69.816 3.759 0.76 57.50 O HETATM 2660 O HOH A 212 28.055 65.336 9.114 1.08 44.20 O HETATM 2661 O HOH A 213 28.595 63.753 6.635 0.79 57.90 O HETATM 2662 O HOH A 214 30.800 66.748 9.982 0.81 57.20 O HETATM 2663 O HOH A 215 28.996 66.353 12.593 0.98 56.30 O HETATM 2664 O HOH A 216 33.280 66.425 13.778 0.64 55.80 O HETATM 2665 O HOH A 217 27.579 70.179 17.110 1.02 45.70 O HETATM 2666 O HOH A 218 10.967 44.894 24.782 1.03 43.80 O HETATM 2667 O HOH A 219 19.651 42.351 13.954 0.74 51.00 O HETATM 2668 O HOH A 220 24.713 38.202 14.874 0.76 57.80 O HETATM 2669 O HOH A 221 1.305 58.578 3.641 0.62 57.70 O HETATM 2670 O HOH A 222 29.649 44.394 26.585 0.97 53.00 O HETATM 2671 O HOH A 223 31.392 44.006 23.936 0.87 58.50 O HETATM 2672 O HOH A 224 32.436 48.737 20.097 0.80 48.70 O HETATM 2673 O HOH A 225 37.423 47.026 14.315 0.76 58.90 O HETATM 2674 O HOH A 226 39.982 48.858 13.947 0.68 57.30 O HETATM 2675 O HOH A 227 12.720 66.966 3.112 0.97 56.70 O HETATM 2676 O HOH A 228 12.147 70.769 6.473 0.87 61.50 O HETATM 2677 O HOH A 229 4.526 51.369 16.897 0.94 56.70 O HETATM 2678 O HOH A 230 12.286 51.070 18.721 0.91 49.00 O HETATM 2679 O HOH A 231 9.877 50.804 17.471 1.12 47.70 O HETATM 2680 O HOH A 232 15.116 53.678 28.129 0.99 29.40 O HETATM 2681 O HOH A 233 13.456 54.146 26.121 0.94 39.40 O HETATM 2682 O HOH A 234 16.812 55.632 24.738 0.80 58.80 O HETATM 2683 O HOH A 235 6.973 54.703 26.570 1.01 43.30 O HETATM 2684 O HOH A 236 9.555 54.849 26.768 0.98 25.60 O HETATM 2685 O HOH A 237 35.158 64.544 24.142 1.14 57.30 O HETATM 2686 O HOH A 238 34.160 69.259 21.274 0.71 58.20 O HETATM 2687 O HOH A 239 29.812 70.252 18.169 0.91 56.70 O HETATM 2688 O HOH A 240 19.902 73.546 12.505 1.12 42.00 O HETATM 2689 O HOH A 241 17.595 70.954 11.505 1.07 50.50 O HETATM 2690 O HOH A 242 29.938 66.466 15.602 0.94 57.20 O HETATM 2691 O HOH A 243 14.468 71.415 10.960 1.00 54.20 O HETATM 2692 O HOH A 244 13.205 70.696 16.602 0.98 45.40 O HETATM 2693 O HOH A 245 17.824 38.977 27.585 0.79 55.20 O HETATM 2694 O HOH A 246 14.412 38.832 31.234 0.97 55.00 O HETATM 2695 O HOH A 247 12.780 47.696 32.602 0.78 37.80 O HETATM 2696 O HOH A 248 20.630 48.552 37.626 0.89 52.00 O HETATM 2697 O HOH A 249 12.659 49.569 35.081 0.82 38.80 O HETATM 2698 O HOH A 250 6.870 51.409 32.153 0.98 21.10 O HETATM 2699 O HOH A 251 25.267 49.916 38.060 0.85 52.70 O HETATM 2700 O HOH A 252 28.246 48.632 37.773 0.87 50.60 O HETATM 2701 O HOH A 253 30.427 53.702 39.046 1.04 49.20 O HETATM 2702 O HOH A 254 31.522 52.451 36.478 1.05 39.10 O HETATM 2703 O HOH A 255 35.577 55.389 37.015 1.03 39.50 O HETATM 2704 O HOH A 256 33.527 63.559 29.078 0.91 54.10 O HETATM 2705 O HOH A 257 31.010 64.980 26.489 0.96 36.60 O HETATM 2706 O HOH A 258 30.604 66.974 29.718 0.80 51.20 O HETATM 2707 O HOH A 259 24.936 67.426 29.365 0.91 29.10 O HETATM 2708 O HOH A 260 30.674 69.986 34.728 0.83 55.60 O HETATM 2709 O HOH A 261 28.003 68.056 33.896 0.91 53.10 O HETATM 2710 O HOH A 262 29.364 71.624 36.677 0.84 60.00 O HETATM 2711 O HOH A 263 19.050 70.890 24.687 1.03 43.70 O HETATM 2712 O HOH A 264 25.552 64.811 40.738 0.84 47.50 O HETATM 2713 O HOH A 265 36.365 62.502 32.293 0.80 49.90 O HETATM 2714 O HOH A 266 39.814 62.437 30.138 0.78 57.40 O HETATM 2715 O HOH A 267 1.855 54.025 1.258 0.90 54.80 O HETATM 2716 O HOH A 268 -1.729 56.584 4.620 0.84 57.60 O HETATM 2717 O HOH A 269 9.196 49.754 7.268 0.71 52.40 O HETATM 2718 O HOH A 270 23.543 54.857 2.648 0.74 59.40 O HETATM 2719 O HOH A 271 26.265 57.472 1.508 0.93 53.20 O HETATM 2720 O HOH A 272 26.819 60.209 1.979 0.91 56.20 O HETATM 2721 O HOH A 273 3.869 64.181 10.070 0.90 51.20 O HETATM 2722 O HOH A 274 26.209 69.324 10.423 0.83 54.50 O HETATM 2723 O HOH A 275 18.122 69.380 9.460 0.77 59.00 O HETATM 2724 O HOH A 276 -2.722 55.995 15.131 0.97 54.60 O HETATM 2725 O HOH A 277 16.155 44.999 19.795 0.90 51.20 O HETATM 2726 O HOH A 278 20.257 46.162 37.037 0.77 56.70 O HETATM 2727 O HOH A 279 13.857 44.733 35.610 0.94 67.10 O HETATM 2728 O HOH A 280 23.380 40.220 29.211 0.82 53.00 O HETATM 2729 O HOH A 281 33.620 61.735 33.330 0.97 34.60 O HETATM 2730 O HOH A 282 29.868 66.102 32.668 0.92 45.40 O HETATM 2731 O HOH A 283 38.416 45.112 11.085 0.97 56.60 O HETATM 2732 O HOH A 284 6.083 49.593 15.543 0.81 57.40 O HETATM 2733 O HOH A 285 36.305 49.997 28.688 0.99 48.00 O HETATM 2734 O HOH A 286 37.838 50.457 25.761 0.85 51.60 O HETATM 2735 O HOH A 287 26.307 68.169 15.028 0.92 44.40 O HETATM 2736 O HOH A 288 29.113 69.170 12.814 0.84 58.40 O HETATM 2737 O HOH A 289 31.662 69.856 15.698 0.79 54.60 O HETATM 2738 O HOH A 290 26.852 70.841 20.817 1.04 47.70 O HETATM 2739 O HOH A 291 27.057 72.973 16.853 0.70 56.30 O HETATM 2740 O HOH A 292 32.287 67.757 17.169 0.60 58.10 O HETATM 2741 O HOH A 293 32.576 63.624 12.542 0.73 59.60 O HETATM 2742 O HOH A 294 33.443 53.210 38.053 1.14 51.50 O HETATM 2743 O HOH A 295 19.031 59.959 29.012 0.94 48.40 O HETATM 2744 O HOH A 296 18.029 66.248 29.976 1.11 52.20 O HETATM 2745 O HOH A 297 27.323 69.073 30.579 0.93 58.10 O HETATM 2746 O HOH A 298 22.909 67.661 30.954 0.99 46.50 O HETATM 2747 O HOH A 299 21.869 71.576 26.908 0.91 52.90 O HETATM 2748 O HOH A 300 21.357 52.443 2.266 0.84 53.20 O HETATM 2749 O HOH A 301 19.273 42.392 18.552 0.99 58.70 O HETATM 2750 O HOH A 302 5.351 50.764 10.857 0.73 52.30 O HETATM 2751 O HOH A 303 -2.442 53.299 12.726 1.00 55.80 O HETATM 2752 O HOH A 304 27.346 38.420 20.714 0.77 55.60 O HETATM 2753 O HOH A 305 0.583 61.509 10.460 0.86 57.90 O HETATM 2754 O HOH A 306 2.303 58.546 9.217 1.07 53.00 O HETATM 2755 O HOH A 307 -3.128 57.149 18.316 1.03 57.00 O HETATM 2756 O HOH A 308 -0.065 55.882 22.200 0.65 58.30 O HETATM 2757 O HOH A 309 21.911 40.503 16.617 1.05 54.60 O HETATM 2758 O HOH A 310 17.730 39.978 39.318 0.81 57.50 O HETATM 2759 O HOH A 311 19.814 44.685 11.534 0.76 53.90 O HETATM 2760 O HOH A 312 10.683 66.442 28.836 1.03 49.10 O HETATM 2761 O HOH A 313 29.364 43.546 19.199 0.78 59.50 O HETATM 2762 O HOH A 314 29.430 41.673 23.355 0.85 61.20 O HETATM 2763 O HOH A 315 35.633 49.674 35.309 0.98 58.00 O HETATM 2764 O HOH A 316 33.256 43.861 28.122 0.65 54.50 O HETATM 2765 O HOH A 317 35.377 44.499 26.916 0.74 53.10 O HETATM 2766 O HOH A 318 30.497 43.522 28.666 0.63 59.20 O HETATM 2767 O HOH A 319 32.375 46.808 28.416 0.83 57.80 O HETATM 2768 O HOH A 320 35.880 49.375 31.278 0.70 56.00 O HETATM 2769 O HOH A 321 26.507 36.321 17.000 0.88 58.50 O HETATM 2770 O HOH A 322 35.466 42.666 23.914 0.84 61.10 O HETATM 2771 O HOH A 323 14.500 66.191 26.864 0.88 46.50 O HETATM 2772 O HOH A 324 21.142 56.608 28.122 0.70 52.90 O HETATM 2773 O HOH A 325 36.221 59.087 39.575 0.87 57.60 O HETATM 2774 O HOH A 326 24.890 64.908 37.199 1.02 42.00 O HETATM 2775 O HOH A 327 25.496 69.913 26.540 0.76 48.60 O HETATM 2776 O HOH A 328 23.692 68.274 27.070 0.91 50.80 O HETATM 2777 O HOH A 329 17.400 42.489 21.766 0.90 54.30 O HETATM 2778 O HOH A 330 20.835 74.983 26.945 0.66 54.10 O HETATM 2779 O HOH A 331 24.722 72.416 25.349 0.94 52.40 O HETATM 2780 O HOH A 332 24.741 71.172 30.233 0.93 60.60 O HETATM 2781 O HOH A 333 35.228 67.927 23.561 0.93 58.40 O HETATM 2782 O HOH A 334 14.794 41.286 35.316 1.05 59.40 O HETATM 2783 O HOH A 335 39.679 60.072 36.456 0.78 59.10 O HETATM 2784 O HOH A 336 39.166 58.716 38.994 0.86 53.50 O HETATM 2785 O HOH A 337 32.338 65.844 34.323 0.83 52.80 O HETATM 2786 O HOH A 338 31.919 70.494 36.986 0.78 61.50 O HETATM 2787 O HOH A 339 41.949 58.788 12.844 0.89 57.70 O HETATM 2788 O HOH A 340 41.996 51.748 13.086 1.02 55.40 O HETATM 2789 O HOH A 341 40.681 54.283 9.828 0.68 54.80 O HETATM 2790 O HOH A 342 41.408 48.794 8.776 0.84 58.70 O HETATM 2791 O HOH A 343 5.295 52.104 19.265 0.88 53.60 O HETATM 2792 O HOH A 344 33.335 40.640 14.403 0.69 54.00 O HETATM 2793 O HOH A 345 17.059 55.042 27.798 0.80 56.10 O HETATM 2794 O HOH A 346 25.263 50.602 3.031 0.75 53.90 O HETATM 2795 O HOH A 347 33.937 51.531 29.071 1.03 52.60 O HETATM 2796 O HOH A 348 29.164 39.986 38.259 0.87 57.80 O HETATM 2797 O HOH A 349 12.888 46.025 21.318 0.95 56.70 O HETATM 2798 O HOH A 350 20.583 49.278 1.971 0.84 56.30 O HETATM 2799 O HOH A 351 36.388 49.674 19.177 0.66 52.30 O HETATM 2800 O HOH A 352 3.295 66.224 12.204 0.84 52.70 O HETATM 2801 O HOH A 353 5.071 68.573 10.843 0.87 57.00 O HETATM 2802 O HOH A 354 2.988 62.365 21.362 0.84 58.30 O HETATM 2803 O HOH A 355 34.314 39.768 7.444 0.67 59.00 O HETATM 2804 O HOH A 356 35.820 52.435 6.216 0.93 54.10 O HETATM 2805 O HOH A 357 32.198 50.215 2.361 1.19 52.90 O HETATM 2806 O HOH A 358 36.575 52.225 35.824 0.97 55.20 O HETATM 2807 O HOH A 359 21.781 62.865 32.565 0.87 50.80 O HETATM 2808 O HOH A 360 25.682 65.747 0.831 0.80 51.50 O HETATM 2809 O HOH A 361 27.220 69.461 23.605 0.92 48.10 O HETATM 2810 O HOH A 362 31.741 69.848 11.512 0.85 54.80 O HETATM 2811 O HOH A 363 41.376 58.877 22.664 0.89 51.10 O HETATM 2812 O HOH A 364 4.144 57.408 13.145 0.70 54.80 O HETATM 2813 O HOH A 365 -0.489 53.839 2.891 0.77 56.10 O HETATM 2814 O HOH A 366 -0.587 52.846 9.298 0.67 60.70 O HETATM 2815 O HOH A 367 -0.075 53.557 6.076 0.69 57.80 O HETATM 2816 O HOH A 368 21.119 40.696 20.862 0.82 57.50 O HETATM 2817 O HOH A 369 29.444 58.054 1.927 0.38 48.50 O HETATM 2818 O HOH A 370 16.570 68.210 7.018 0.72 55.50 O HETATM 2819 O HOH A 371 40.155 51.159 18.419 0.90 56.70 O HETATM 2820 O HOH A 372 43.142 50.941 9.717 0.79 55.60 O HETATM 2821 O HOH A 373 40.980 49.504 11.512 0.80 54.00 O HETATM 2822 O HOH A 374 9.154 52.233 19.788 0.31 42.90 O HETATM 2823 O HOH A 375 12.053 49.101 20.023 0.26 34.50 O HETATM 2824 O HOH A 376 15.805 55.680 20.766 0.46 56.30 O HETATM 2825 O HOH A 377 18.784 40.075 22.392 0.78 58.20 O HETATM 2826 O HOH A 378 14.281 43.659 21.788 0.66 58.90 O HETATM 2827 O HOH A 379 30.171 47.139 2.207 0.68 49.70 O HETATM 2828 O HOH A 380 28.409 49.561 1.854 0.76 54.30 O HETATM 2829 O HOH A 381 33.326 48.648 23.399 0.81 57.50 O HETATM 2830 O HOH A 382 33.555 47.962 25.695 0.57 50.90 O HETATM 2831 O HOH A 383 22.340 61.493 4.774 0.83 56.20 O HETATM 2832 O HOH A 384 22.093 71.834 8.952 0.65 52.40 O HETATM 2833 O HOH A 385 20.849 65.384 32.433 0.81 56.50 O HETATM 2834 O HOH A 386 22.419 65.344 35.552 0.72 53.00 O HETATM 2835 O HOH A 387 33.014 66.546 37.839 0.65 54.00 O HETATM 2836 O HOH A 388 20.578 62.897 40.178 1.14 52.90 O HETATM 2837 O HOH A 389 3.687 52.677 29.829 0.67 57.50 O HETATM 2838 O HOH A 390 17.936 63.228 30.630 0.93 51.20 O HETATM 2839 O HOH A 391 22.438 61.275 39.641 1.00 38.50 O HETATM 2840 O HOH A 392 21.315 65.013 39.038 0.87 51.30 O HETATM 2841 O HOH A 393 19.315 65.311 36.155 0.84 55.90 O HETATM 2842 O HOH A 394 16.351 66.651 35.301 0.93 50.90 O HETATM 2843 O HOH A 395 28.316 63.931 43.121 1.08 48.80 O HETATM 2844 O HOH A 396 14.892 60.621 29.792 0.97 48.30 O HETATM 2845 O HOH A 397 30.940 68.847 39.825 0.83 53.60 O HETATM 2846 O HOH A 398 14.524 45.855 38.494 0.89 51.10 O HETATM 2847 O HOH A 399 5.537 56.980 28.291 0.76 54.20 O HETATM 2848 O HOH A 400 21.790 48.204 40.443 0.80 55.80 O HETATM 2849 O HOH B 163 14.901 51.450 34.926 1.02 38.30 O HETATM 2850 O HOH B 164 17.036 50.110 37.346 0.94 57.70 O HETATM 2851 O HOH B 165 16.798 49.117 34.441 0.92 51.90 O HETATM 2852 O HOH B 166 24.456 67.887 39.141 0.79 51.70 O HETATM 2853 O HOH B 167 10.254 64.197 28.387 0.42 58.00 O HETATM 2854 O HOH B 168 30.231 54.509 46.350 0.89 50.80 O HETATM 2855 O HOH B 169 26.978 60.887 45.107 1.01 30.30 O HETATM 2856 O HOH B 170 17.432 62.857 42.260 0.95 33.10 O HETATM 2857 O HOH B 171 18.089 62.558 39.016 0.93 38.40 O HETATM 2858 O HOH B 172 14.976 54.534 51.779 0.98 32.40 O HETATM 2859 O HOH B 173 14.179 52.540 49.543 0.99 42.00 O HETATM 2860 O HOH B 174 8.641 76.323 47.799 1.00 34.30 O HETATM 2861 O HOH B 175 8.847 71.657 40.333 0.93 40.80 O HETATM 2862 O HOH B 176 29.145 64.706 54.368 1.02 27.20 O HETATM 2863 O HOH B 177 33.168 84.445 48.307 0.97 50.50 O HETATM 2864 O HOH B 178 22.886 66.829 48.998 1.00 44.00 O HETATM 2865 O HOH B 179 26.661 63.132 51.507 0.98 28.30 O HETATM 2866 O HOH B 180 31.033 71.511 53.691 1.03 30.20 O HETATM 2867 O HOH B 181 13.060 73.772 63.335 1.00 36.80 O HETATM 2868 O HOH B 182 21.697 50.901 49.190 1.00 35.20 O HETATM 2869 O HOH B 183 22.862 58.441 62.577 0.81 43.90 O HETATM 2870 O HOH B 184 13.326 50.626 41.282 0.96 27.60 O HETATM 2871 O HOH B 185 9.457 50.481 39.340 0.95 37.70 O HETATM 2872 O HOH B 186 2.773 66.611 68.028 0.87 56.70 O HETATM 2873 O HOH B 187 19.725 63.794 49.042 1.00 25.10 O HETATM 2874 O HOH B 188 20.807 61.565 47.645 0.99 24.50 O HETATM 2875 O HOH B 189 21.166 63.059 45.791 1.01 38.60 O HETATM 2876 O HOH B 190 21.725 51.014 59.973 0.69 57.10 O HETATM 2877 O HOH B 191 29.248 61.105 49.719 1.02 39.50 O HETATM 2878 O HOH B 192 35.661 55.696 41.120 0.82 58.10 O HETATM 2879 O HOH B 193 16.882 46.937 53.566 0.87 57.70 O HETATM 2880 O HOH B 194 7.583 59.668 31.579 0.72 52.70 O HETATM 2881 O HOH B 195 7.481 65.368 41.061 0.96 31.40 O HETATM 2882 O HOH B 196 7.043 65.126 37.957 0.95 50.30 O HETATM 2883 O HOH B 197 5.654 63.430 41.010 0.95 47.70 O HETATM 2884 O HOH B 198 22.391 82.588 46.152 0.99 39.00 O HETATM 2885 O HOH B 199 23.333 84.251 48.836 1.01 48.50 O HETATM 2886 O HOH B 200 14.552 81.635 61.003 1.09 53.70 O HETATM 2887 O HOH B 201 10.720 83.815 61.217 0.81 55.60 O HETATM 2888 O HOH B 202 12.678 64.552 49.190 0.99 18.30 O HETATM 2889 O HOH B 203 21.706 43.732 44.908 0.58 55.40 O HETATM 2890 O HOH B 204 1.361 59.337 55.288 1.02 33.30 O HETATM 2891 O HOH B 205 -1.044 61.711 60.025 0.99 18.20 O HETATM 2892 O HOH B 206 5.421 53.323 34.603 1.01 23.30 O HETATM 2893 O HOH B 207 3.901 50.626 36.155 1.05 29.30 O HETATM 2894 O HOH B 208 3.426 57.941 60.886 1.04 32.80 O HETATM 2895 O HOH B 209 20.741 51.442 40.171 1.06 49.60 O HETATM 2896 O HOH B 210 27.784 55.955 41.091 0.97 36.10 O HETATM 2897 O HOH B 211 27.640 52.798 41.385 0.84 57.30 O HETATM 2898 O HOH B 212 14.855 55.018 55.935 0.95 51.10 O HETATM 2899 O HOH B 213 7.616 57.852 37.729 1.01 27.00 O HETATM 2900 O HOH B 214 10.557 53.048 47.115 1.03 53.60 O HETATM 2901 O HOH B 215 4.097 56.536 38.420 1.01 46.30 O HETATM 2902 O HOH B 216 9.257 62.825 35.176 0.98 40.30 O HETATM 2903 O HOH B 217 5.840 61.670 39.104 1.01 50.00 O HETATM 2904 O HOH B 218 12.678 67.911 36.846 0.90 28.00 O HETATM 2905 O HOH B 219 12.398 44.483 42.937 0.91 60.40 O HETATM 2906 O HOH B 220 10.548 57.133 56.170 0.90 38.00 O HETATM 2907 O HOH B 221 0.107 57.828 57.068 0.89 38.60 O HETATM 2908 O HOH B 222 1.869 66.546 63.548 0.81 57.60 O HETATM 2909 O HOH B 223 11.792 57.674 71.684 0.55 57.60 O HETATM 2910 O HOH B 224 7.490 52.419 62.644 0.84 53.30 O HETATM 2911 O HOH B 225 7.933 57.174 60.216 1.11 52.50 O HETATM 2912 O HOH B 226 0.741 64.835 44.048 0.95 57.60 O HETATM 2913 O HOH B 227 10.147 51.966 58.532 0.82 56.20 O HETATM 2914 O HOH B 228 0.694 56.391 46.622 1.07 36.90 O HETATM 2915 O HOH B 229 4.731 54.824 32.712 0.90 53.10 O HETATM 2916 O HOH B 230 4.628 71.842 66.189 0.80 62.00 O HETATM 2917 O HOH B 231 14.943 58.126 29.645 1.04 40.70 O HETATM 2918 O HOH B 232 14.677 61.686 32.219 0.92 39.90 O HETATM 2919 O HOH B 233 12.039 64.108 69.080 0.85 50.50 O HETATM 2920 O HOH B 234 10.930 80.287 53.875 1.01 31.50 O HETATM 2921 O HOH B 235 23.794 63.672 45.857 1.04 58.00 O HETATM 2922 O HOH B 236 26.847 65.505 47.608 1.01 54.10 O HETATM 2923 O HOH B 237 24.237 62.615 42.459 0.93 38.50 O HETATM 2924 O HOH B 238 30.306 57.916 55.847 1.07 46.10 O HETATM 2925 O HOH B 239 26.941 60.871 56.634 1.02 50.90 O HETATM 2926 O HOH B 240 32.422 61.727 52.617 0.98 49.20 O HETATM 2927 O HOH B 241 27.593 58.562 60.304 0.90 59.70 O HETATM 2928 O HOH B 242 22.149 71.947 38.295 0.96 48.30 O HETATM 2929 O HOH B 243 21.692 78.858 37.516 0.85 55.50 O HETATM 2930 O HOH B 244 29.774 70.640 58.134 0.99 51.30 O HETATM 2931 O HOH B 245 29.117 74.765 63.607 0.82 53.00 O HETATM 2932 O HOH B 246 26.824 77.106 65.601 1.07 42.50 O HETATM 2933 O HOH B 247 34.599 69.065 60.797 1.02 46.40 O HETATM 2934 O HOH B 248 34.757 72.617 63.122 0.94 57.40 O HETATM 2935 O HOH B 249 31.299 75.217 66.976 0.92 60.00 O HETATM 2936 O HOH B 250 7.094 76.258 44.827 0.86 46.30 O HETATM 2937 O HOH B 251 23.906 50.336 55.935 0.88 58.60 O HETATM 2938 O HOH B 252 6.950 72.940 50.845 0.99 34.10 O HETATM 2939 O HOH B 253 24.158 56.713 59.356 1.00 56.00 O HETATM 2940 O HOH B 254 -1.403 58.296 51.073 0.91 44.80 O HETATM 2941 O HOH B 255 6.129 62.155 36.809 0.77 56.10 O HETATM 2942 O HOH B 256 14.524 60.920 65.741 1.01 49.90 O HETATM 2943 O HOH B 257 15.861 53.985 53.986 0.92 54.30 O HETATM 2944 O HOH B 258 16.188 50.659 53.816 1.11 51.30 O HETATM 2945 O HOH B 259 19.152 62.268 44.268 0.77 53.70 O HETATM 2946 O HOH B 260 15.214 75.112 37.883 1.01 42.10 O HETATM 2947 O HOH B 261 7.234 79.149 47.865 0.88 63.50 O HETATM 2948 O HOH B 262 8.022 78.559 61.651 0.92 52.80 O HETATM 2949 O HOH B 263 27.770 50.521 54.067 1.03 54.10 O HETATM 2950 O HOH B 264 32.389 58.490 54.493 1.12 54.30 O HETATM 2951 O HOH B 265 28.027 56.746 56.626 1.02 44.50 O HETATM 2952 O HOH B 266 24.829 59.733 61.540 0.70 51.90 O HETATM 2953 O HOH B 267 28.288 62.187 47.534 0.90 51.90 O HETATM 2954 O HOH B 268 25.980 63.729 49.300 0.90 54.80 O HETATM 2955 O HOH B 269 7.970 49.375 41.333 1.00 45.90 O HETATM 2956 O HOH B 270 11.708 54.558 57.568 0.63 57.20 O HETATM 2957 O HOH B 271 0.536 57.182 44.055 0.99 38.30 O HETATM 2958 O HOH B 272 1.827 55.817 48.689 1.03 52.30 O HETATM 2959 O HOH B 273 2.969 53.355 50.492 0.74 56.90 O HETATM 2960 O HOH B 274 6.390 54.905 30.961 1.00 53.00 O HETATM 2961 O HOH B 275 27.118 50.683 44.261 0.82 50.20 O HETATM 2962 O HOH B 276 25.962 51.248 52.110 0.97 47.80 O HETATM 2963 O HOH B 277 23.855 49.278 51.794 1.06 54.30 O HETATM 2964 O HOH B 278 30.026 51.894 52.382 0.52 27.10 O HETATM 2965 O HOH B 279 31.490 51.345 50.492 0.46 29.40 O HETATM 2966 O HOH B 280 31.858 53.274 48.491 0.93 55.90 O HETATM 2967 O HOH B 281 9.728 71.374 37.339 0.80 53.30 O HETATM 2968 O HOH B 282 30.259 56.027 42.797 1.01 50.60 O HETATM 2969 O HOH B 283 35.955 60.371 41.826 0.79 57.20 O HETATM 2970 O HOH B 284 30.324 69.235 55.185 1.04 53.50 O HETATM 2971 O HOH B 285 28.176 67.467 54.199 1.12 46.30 O HETATM 2972 O HOH B 286 17.362 82.790 60.944 1.13 56.80 O HETATM 2973 O HOH B 287 29.131 77.599 38.862 0.72 51.20 O HETATM 2974 O HOH B 288 36.677 68.888 45.269 0.89 55.30 O HETATM 2975 O HOH B 289 36.971 71.027 48.167 1.10 61.60 O HETATM 2976 O HOH B 290 36.141 69.978 53.250 1.05 52.90 O HETATM 2977 O HOH B 291 31.247 73.045 59.098 0.89 54.10 O HETATM 2978 O HOH B 292 25.617 84.993 58.215 0.83 51.80 O HETATM 2979 O HOH B 293 34.477 74.894 45.725 0.85 58.30 O HETATM 2980 O HOH B 294 32.669 79.254 54.280 1.07 51.40 O HETATM 2981 O HOH B 295 6.339 68.218 42.069 1.09 50.30 O HETATM 2982 O HOH B 296 4.316 69.994 48.138 1.03 60.20 O HETATM 2983 O HOH B 297 5.374 58.021 68.977 0.79 55.10 O HETATM 2984 O HOH B 298 14.011 50.069 38.141 0.80 51.10 O HETATM 2985 O HOH B 299 11.583 48.818 37.670 0.78 49.20 O HETATM 2986 O HOH B 300 15.717 47.486 42.481 0.70 50.20 O HETATM 2987 O HOH B 301 8.078 46.687 45.982 0.83 60.50 O HETATM 2988 O HOH B 302 6.581 48.019 43.459 0.84 51.50 O HETATM 2989 O HOH B 303 17.786 45.242 51.970 0.92 51.40 O HETATM 2990 O HOH B 304 7.150 60.968 34.448 0.92 49.60 O HETATM 2991 O HOH B 305 2.731 64.294 41.973 0.88 53.50 O HETATM 2992 O HOH B 306 3.230 69.727 56.347 0.82 52.50 O HETATM 2993 O HOH B 307 17.353 48.818 39.340 0.81 53.90 O HETATM 2994 O HOH B 308 23.794 45.088 43.025 0.70 58.30 O HETATM 2995 O HOH B 309 19.292 45.540 42.782 0.46 59.50 O HETATM 2996 O HOH B 310 23.962 52.564 57.472 0.84 54.80 O HETATM 2997 O HOH B 311 11.937 70.518 37.479 0.83 54.80 O HETATM 2998 O HOH B 312 6.707 69.630 63.813 0.93 53.20 O HETATM 2999 O HOH B 313 7.826 76.541 63.541 0.80 55.40 O HETATM 3000 O HOH B 314 8.385 84.953 58.885 0.76 58.10 O HETATM 3001 O HOH B 315 37.819 52.653 45.188 0.67 57.50 O HETATM 3002 O HOH B 316 38.253 55.632 42.437 0.73 55.50 O HETATM 3003 O HOH B 317 34.538 61.146 46.299 0.79 58.70 O HETATM 3004 O HOH B 318 21.347 77.938 67.388 0.90 57.30 O HETATM 3005 O HOH B 319 21.124 71.334 67.756 0.78 56.10 O HETATM 3006 O HOH B 320 6.330 82.781 48.505 0.94 61.80 O HETATM 3007 O HOH B 321 26.092 78.923 36.250 0.87 58.40 O HETATM 3008 O HOH B 322 23.338 85.276 43.577 0.78 48.50 O HETATM 3009 O HOH B 323 11.433 82.208 52.220 0.97 49.00 O HETATM 3010 O HOH B 324 22.382 65.053 47.174 0.92 55.40 O HETATM 3011 O HOH B 325 24.461 65.957 65.983 0.90 56.90 O HETATM 3012 O HOH B 326 14.636 83.314 48.851 0.89 53.70 O HETATM 3013 O HOH B 327 9.914 87.666 56.362 0.77 52.30 O HETATM 3014 O HOH B 328 21.580 82.087 64.748 0.79 53.20 O HETATM 3015 O HOH B 329 33.680 67.604 46.740 0.82 54.20 O HETATM 3016 O HOH B 330 38.523 77.800 48.498 1.01 58.10 O HETATM 3017 O HOH B 331 37.367 73.070 50.940 0.94 51.90 O HETATM 3018 O HOH B 332 38.994 75.225 49.476 0.86 58.60 O HETATM 3019 O HOH B 333 34.692 83.726 45.519 0.80 56.80 O HETATM 3020 O HOH B 334 37.265 82.773 44.673 0.64 55.50 O HETATM 3021 O HOH B 335 4.764 57.222 63.718 0.82 55.50 O HETATM 3022 O HOH B 336 34.426 72.303 53.434 0.94 51.90 O HETATM 3023 O HOH B 337 29.434 85.228 51.551 0.87 45.60 O HETATM 3024 O HOH B 338 8.814 57.924 70.000 0.74 53.10 O HETATM 3025 O HOH B 339 27.038 47.962 53.434 0.33 46.10 O HETATM 3026 O HOH B 340 15.652 53.056 63.394 0.77 57.10 O HETATM 3027 O HOH B 341 15.027 55.398 60.437 0.80 58.20 O HETATM 3028 O HOH B 342 22.149 55.930 56.774 0.68 53.20 O HETATM 3029 O HOH B 343 7.956 68.823 68.352 0.65 55.30 O HETATM 3030 O HOH B 344 8.511 76.404 39.310 0.70 55.20 O HETATM 3031 O HOH B 345 8.646 79.851 52.890 0.71 50.30 O HETATM 3032 O HOH B 346 30.380 47.518 46.387 0.68 52.90 O HETATM 3033 O HOH B 347 30.777 62.623 44.143 0.68 49.60 O HETATM 3034 O HOH B 348 21.776 64.988 49.807 0.70 46.90 O HETATM 3035 O HOH B 349 20.266 84.977 46.453 0.82 59.50 O HETATM 3036 O HOH B 350 37.773 67.879 49.410 0.80 60.60 O HETATM 3037 O HOH B 351 34.720 83.338 52.316 0.81 56.30 O CONECT 2332 2576 CONECT 2542 2543 2553 CONECT 2543 2542 2544 2545 CONECT 2544 2543 CONECT 2545 2543 2546 CONECT 2546 2545 2547 2548 CONECT 2547 2546 CONECT 2548 2546 2549 2553 CONECT 2549 2548 2550 CONECT 2550 2549 2551 2554 CONECT 2551 2550 2552 CONECT 2552 2551 2553 CONECT 2553 2542 2548 2552 CONECT 2554 2550 2555 CONECT 2555 2554 2556 2560 CONECT 2556 2555 CONECT 2557 2558 2562 2563 CONECT 2558 2557 2559 CONECT 2559 2558 2560 CONECT 2560 2555 2559 2561 CONECT 2561 2560 2562 CONECT 2562 2557 2561 CONECT 2563 2557 2564 2565 CONECT 2564 2563 CONECT 2565 2563 2566 CONECT 2566 2565 2567 2570 CONECT 2567 2566 2568 2569 CONECT 2568 2567 CONECT 2569 2567 CONECT 2570 2566 2571 CONECT 2571 2570 2572 CONECT 2572 2571 2573 2574 CONECT 2573 2572 CONECT 2574 2572 CONECT 2576 2332 2891 2907 CONECT 2577 2578 2588 CONECT 2578 2577 2579 2580 CONECT 2579 2578 CONECT 2580 2578 2581 CONECT 2581 2580 2582 2583 CONECT 2582 2581 CONECT 2583 2581 2584 2588 CONECT 2584 2583 2585 CONECT 2585 2584 2586 2589 CONECT 2586 2585 2587 CONECT 2587 2586 2588 CONECT 2588 2577 2583 2587 CONECT 2589 2585 2590 CONECT 2590 2589 2591 2595 CONECT 2591 2590 CONECT 2592 2593 2597 2598 CONECT 2593 2592 2594 CONECT 2594 2593 2595 CONECT 2595 2590 2594 2596 CONECT 2596 2595 2597 CONECT 2597 2592 2596 CONECT 2598 2592 2599 2600 CONECT 2599 2598 CONECT 2600 2598 2601 CONECT 2601 2600 2602 2605 CONECT 2602 2601 2603 2604 CONECT 2603 2602 CONECT 2604 2602 CONECT 2605 2601 2606 CONECT 2606 2605 2607 CONECT 2607 2606 2608 2609 CONECT 2608 2607 CONECT 2609 2607 CONECT 2891 2576 CONECT 2907 2576 MASTER 673 4 5 8 16 24 30 9 3005 2 70 26 END propka-3.5.1/tests/pdb/conf-alt-AB-mutant.pdb000066400000000000000000000032601454467047000207170ustar00rootroot00000000000000ATOM 1 N GLY 1 2.037 -0.982 0.836 1.00 0.00 N ATOM 2 CA GLY 1 3.462 -0.865 0.540 1.00 0.00 C ATOM 3 C GLY 1 4.291 -1.573 1.584 1.00 0.00 C ATOM 4 O GLY 1 3.777 -2.158 2.541 1.00 0.00 O ATOM 5 N ASER 2 5.576 -1.566 1.473 1.00 0.00 N ATOM 6 CA ASER 2 6.377 -2.251 2.483 1.00 0.00 C ATOM 7 C ASER 2 7.852 -2.130 2.177 1.00 0.00 C ATOM 8 O ASER 2 8.265 -1.521 1.190 1.00 0.00 O ATOM 9 CB ASER 2 5.943 -3.732 2.620 1.00 0.00 C ATOM 10 OG ASER 2 6.285 -4.520 1.474 1.00 0.00 O ATOM 11 N BVAL 2 5.577 -1.568 1.470 1.00 0.00 N ATOM 12 CA BVAL 2 6.380 -2.234 2.491 1.00 0.00 C ATOM 13 C BVAL 2 7.853 -2.130 2.173 1.00 0.00 C ATOM 14 O BVAL 2 8.265 -1.521 1.190 1.00 0.00 O ATOM 15 CB BVAL 2 5.939 -3.746 2.618 1.00 0.00 C ATOM 16 CG1BVAL 2 5.960 -4.584 1.310 1.00 0.00 C ATOM 17 CG2BVAL 2 6.774 -4.559 3.636 1.00 0.00 C ATOM 18 N GLY 3 8.703 -2.681 2.974 1.00 0.00 N ATOM 19 CA GLY 3 10.128 -2.564 2.677 1.00 0.00 C ATOM 20 C GLY 3 10.957 -3.272 3.721 1.00 0.00 C ATOM 21 O GLY 3 10.444 -3.857 4.678 1.00 0.00 O TER END propka-3.5.1/tests/pdb/conf-alt-AB.pdb000066400000000000000000000025541454467047000174160ustar00rootroot00000000000000ATOM 1 N GLY 1 2.037 -0.982 0.836 1.00 0.00 N ATOM 2 CA GLY 1 3.462 -0.865 0.540 1.00 0.00 C ATOM 3 C GLY 1 4.291 -1.573 1.584 1.00 0.00 C ATOM 4 O GLY 1 3.777 -2.158 2.541 1.00 0.00 O ATOM 5 N SER 2 5.576 -1.566 1.473 1.00 0.00 N ATOM 6 CA ASER 2 6.377 -2.251 2.483 1.00 0.00 C ATOM 7 CA BSER 2 6.377 -2.251 2.483 1.00 0.00 C ATOM 8 C SER 2 7.852 -2.130 2.177 1.00 0.00 C ATOM 9 O SER 2 8.265 -1.521 1.190 1.00 0.00 O ATOM 10 CB ASER 2 5.943 -3.732 2.620 1.00 0.00 C ATOM 11 CB BSER 2 5.943 -3.732 2.620 1.00 0.00 C ATOM 12 OG ASER 2 6.285 -4.520 1.474 1.00 0.00 O ATOM 13 OG BSER 2 6.994 -4.577 3.101 1.00 0.00 O ATOM 14 N GLY 3 8.703 -2.681 2.974 1.00 0.00 N ATOM 15 CA GLY 3 10.128 -2.564 2.677 1.00 0.00 C ATOM 16 C GLY 3 10.957 -3.272 3.721 1.00 0.00 C ATOM 17 O GLY 3 10.444 -3.857 4.678 1.00 0.00 O TER END propka-3.5.1/tests/pdb/conf-alt-BC.pdb000066400000000000000000000025541454467047000174200ustar00rootroot00000000000000ATOM 1 N GLY 1 2.037 -0.982 0.836 1.00 0.00 N ATOM 2 CA GLY 1 3.462 -0.865 0.540 1.00 0.00 C ATOM 3 C GLY 1 4.291 -1.573 1.584 1.00 0.00 C ATOM 4 O GLY 1 3.777 -2.158 2.541 1.00 0.00 O ATOM 5 N SER 2 5.576 -1.566 1.473 1.00 0.00 N ATOM 6 CA BSER 2 6.377 -2.251 2.483 1.00 0.00 C ATOM 7 CA CSER 2 6.377 -2.251 2.483 1.00 0.00 C ATOM 8 C SER 2 7.852 -2.130 2.177 1.00 0.00 C ATOM 9 O SER 2 8.265 -1.521 1.190 1.00 0.00 O ATOM 10 CB BSER 2 5.943 -3.732 2.620 1.00 0.00 C ATOM 11 CB CSER 2 5.943 -3.732 2.620 1.00 0.00 C ATOM 12 OG BSER 2 6.285 -4.520 1.474 1.00 0.00 O ATOM 13 OG CSER 2 6.994 -4.577 3.101 1.00 0.00 O ATOM 14 N GLY 3 8.703 -2.681 2.974 1.00 0.00 N ATOM 15 CA GLY 3 10.128 -2.564 2.677 1.00 0.00 C ATOM 16 C GLY 3 10.957 -3.272 3.721 1.00 0.00 C ATOM 17 O GLY 3 10.444 -3.857 4.678 1.00 0.00 O TER END propka-3.5.1/tests/pdb/conf-model-missing-atoms.pdb000066400000000000000000000055561454467047000222530ustar00rootroot00000000000000MODEL 1 ATOM 1 N GLY 1 2.037 -0.982 0.836 1.00 0.00 N ATOM 2 CA GLY 1 3.462 -0.865 0.540 1.00 0.00 C ATOM 3 C GLY 1 4.291 -1.573 1.584 1.00 0.00 C ATOM 4 O GLY 1 3.777 -2.158 2.541 1.00 0.00 O ATOM 5 N VAL 2 5.577 -1.568 1.470 1.00 0.00 N ATOM 6 CA VAL 2 6.380 -2.234 2.491 1.00 0.00 C ATOM 7 C VAL 2 7.853 -2.130 2.173 1.00 0.00 C ATOM 8 O VAL 2 8.265 -1.521 1.190 1.00 0.00 O ATOM 9 CB VAL 2 5.939 -3.746 2.618 1.00 0.00 C ATOM 10 N GLY 3 8.703 -2.681 2.974 1.00 0.00 N ATOM 11 CA GLY 3 10.128 -2.564 2.677 1.00 0.00 C ATOM 12 C GLY 3 10.957 -3.272 3.721 1.00 0.00 C ATOM 13 O GLY 3 10.444 -3.857 4.678 1.00 0.00 O TER ENDMDL MODEL 2 ATOM 14 N GLY 1 2.037 -0.982 0.836 1.00 0.00 N ATOM 15 CA GLY 1 3.462 -0.865 0.540 1.00 0.00 C ATOM 16 C GLY 1 4.291 -1.573 1.584 1.00 0.00 C ATOM 17 O GLY 1 3.777 -2.158 2.541 1.00 0.00 O ATOM 18 N VAL 2 5.577 -1.568 1.470 1.00 0.00 N ATOM 19 CA VAL 2 6.380 -2.234 2.491 1.00 0.00 C ATOM 20 C VAL 2 7.853 -2.130 2.173 1.00 0.00 C ATOM 21 O VAL 2 8.265 -1.521 1.190 1.00 0.00 O ATOM 22 CB VAL 2 5.939 -3.746 2.618 1.00 0.00 C ATOM 23 CG1 VAL 2 5.960 -4.584 1.310 1.00 0.00 C ATOM 24 CG2 VAL 2 6.774 -4.559 3.636 1.00 0.00 C ATOM 25 N GLY 3 8.703 -2.681 2.974 1.00 0.00 N ATOM 26 CA GLY 3 10.128 -2.564 2.677 1.00 0.00 C ATOM 27 C GLY 3 10.957 -3.272 3.721 1.00 0.00 C ATOM 28 O GLY 3 10.444 -3.857 4.678 1.00 0.00 O TER ENDMDL MODEL 3 ATOM 29 CA GLY 1 3.462 -0.865 0.540 1.00 0.00 C ATOM 30 C GLY 1 4.291 -1.573 1.584 1.00 0.00 C ATOM 31 O GLY 1 3.777 -2.158 2.541 1.00 0.00 O ATOM 32 N VAL 2 5.577 -1.568 1.470 1.00 0.00 N ATOM 33 CA VAL 2 6.380 -2.234 2.491 1.00 0.00 C ATOM 34 C VAL 2 7.853 -2.130 2.173 1.00 0.00 C ATOM 35 O VAL 2 8.265 -1.521 1.190 1.00 0.00 O TER ENDMDL END propka-3.5.1/tests/pdb/conf-model-mutant.pdb000066400000000000000000000045531454467047000207650ustar00rootroot00000000000000MODEL 1 ATOM 1 N GLY 1 2.037 -0.982 0.836 1.00 0.00 N ATOM 2 CA GLY 1 3.462 -0.865 0.540 1.00 0.00 C ATOM 3 C GLY 1 4.291 -1.573 1.584 1.00 0.00 C ATOM 4 O GLY 1 3.777 -2.158 2.541 1.00 0.00 O ATOM 5 N SER 2 5.576 -1.566 1.473 1.00 0.00 N ATOM 6 CA SER 2 6.377 -2.251 2.483 1.00 0.00 C ATOM 7 C SER 2 7.852 -2.130 2.177 1.00 0.00 C ATOM 8 O SER 2 8.265 -1.521 1.190 1.00 0.00 O ATOM 9 CB SER 2 5.943 -3.732 2.620 1.00 0.00 C ATOM 10 OG SER 2 6.285 -4.520 1.474 1.00 0.00 O ATOM 11 N GLY 3 8.703 -2.681 2.974 1.00 0.00 N ATOM 12 CA GLY 3 10.128 -2.564 2.677 1.00 0.00 C ATOM 13 C GLY 3 10.957 -3.272 3.721 1.00 0.00 C ATOM 14 O GLY 3 10.444 -3.857 4.678 1.00 0.00 O TER ENDMDL MODEL 2 ATOM 15 N GLY 1 2.037 -0.982 0.836 1.00 0.00 N ATOM 16 CA GLY 1 3.462 -0.865 0.540 1.00 0.00 C ATOM 17 C GLY 1 4.291 -1.573 1.584 1.00 0.00 C ATOM 18 O GLY 1 3.777 -2.158 2.541 1.00 0.00 O ATOM 19 N VAL 2 5.577 -1.568 1.470 1.00 0.00 N ATOM 20 CA VAL 2 6.380 -2.234 2.491 1.00 0.00 C ATOM 21 C VAL 2 7.853 -2.130 2.173 1.00 0.00 C ATOM 22 O VAL 2 8.265 -1.521 1.190 1.00 0.00 O ATOM 23 CB VAL 2 5.939 -3.746 2.618 1.00 0.00 C ATOM 24 CG1 VAL 2 5.960 -4.584 1.310 1.00 0.00 C ATOM 25 CG2 VAL 2 6.774 -4.559 3.636 1.00 0.00 C ATOM 26 N GLY 3 8.703 -2.681 2.974 1.00 0.00 N ATOM 27 CA GLY 3 10.128 -2.564 2.677 1.00 0.00 C ATOM 28 C GLY 3 10.957 -3.272 3.721 1.00 0.00 C ATOM 29 O GLY 3 10.444 -3.857 4.678 1.00 0.00 O TER ENDMDL END propka-3.5.1/tests/pdb/sample-issue-140.pdb000066400000000000000000000126171454467047000203450ustar00rootroot00000000000000ATOM 1 N ASN F 74 -80.788 -36.561 271.030 1.00 0.00 N ATOM 2 CA ASN F 74 -81.463 -37.265 272.115 1.00 0.00 C ATOM 3 C ASN F 74 -82.853 -36.670 272.058 1.00 0.00 C ATOM 4 O ASN F 74 -83.223 -35.886 272.914 1.00 0.00 O ATOM 5 CB ASN F 74 -80.763 -36.902 273.441 1.00 0.00 C ATOM 6 CG ASN F 74 -81.610 -37.180 274.649 1.00 0.00 C ATOM 7 ND2 ASN F 74 -81.233 -36.593 275.781 1.00 0.00 N ATOM 8 OD1 ASN F 74 -82.590 -37.920 274.579 1.00 0.00 O ATOM 9 N GLY F 75 -83.585 -36.982 270.995 1.00 0.00 N ATOM 10 CA GLY F 75 -84.925 -36.445 270.810 1.00 0.00 C ATOM 11 C GLY F 75 -85.058 -35.130 270.025 1.00 0.00 C ATOM 12 O GLY F 75 -86.173 -34.790 269.586 1.00 0.00 O ATOM 13 N ARG F 76 -83.954 -34.402 269.827 1.00 0.00 N ATOM 14 CA ARG F 76 -83.983 -33.092 269.125 1.00 0.00 C ATOM 15 C ARG F 76 -83.290 -33.030 267.765 1.00 0.00 C ATOM 16 O ARG F 76 -82.199 -33.582 267.607 1.00 0.00 O ATOM 17 CB ARG F 76 -83.374 -32.012 270.024 1.00 0.00 C ATOM 18 CG ARG F 76 -83.932 -32.040 271.426 1.00 0.00 C ATOM 19 CD ARG F 76 -85.429 -31.796 271.406 1.00 0.00 C ATOM 20 NE ARG F 76 -85.690 -30.368 271.285 1.00 0.00 N ATOM 21 CZ ARG F 76 -85.827 -29.554 272.325 1.00 0.00 C ATOM 22 NH1 ARG F 76 -85.741 -30.031 273.573 1.00 0.00 N1+ ATOM 23 NH2 ARG F 76 -86.033 -28.262 272.109 1.00 0.00 N ATOM 24 N ALA F 77 -83.933 -32.385 266.782 1.00 0.00 N ATOM 25 CA ALA F 77 -83.335 -32.253 265.449 1.00 0.00 C ATOM 26 C ALA F 77 -82.242 -31.178 265.566 1.00 0.00 C ATOM 27 O ALA F 77 -82.493 -30.063 266.018 1.00 0.00 O ATOM 28 CB ALA F 77 -84.378 -31.852 264.398 1.00 0.00 C ATOM 29 N CYS F 78 -81.031 -31.546 265.160 1.00 0.00 N ATOM 30 CA CYS F 78 -79.856 -30.693 265.263 1.00 0.00 C ATOM 31 C CYS F 78 -79.089 -30.582 263.942 1.00 0.00 C ATOM 32 O CYS F 78 -79.167 -31.441 263.055 1.00 0.00 O ATOM 33 CB CYS F 78 -78.844 -31.324 266.225 1.00 0.00 C ATOM 34 SG CYS F 78 -79.249 -31.449 267.944 1.00 0.00 S ATOM 35 N ALA F 280 -82.574 -32.552 275.912 1.00 0.00 N ATOM 36 CA ALA F 280 -83.930 -32.746 276.428 1.00 0.00 C ATOM 37 C ALA F 280 -84.410 -31.583 277.298 1.00 0.00 C ATOM 38 O ALA F 280 -85.598 -31.465 277.581 1.00 0.00 O ATOM 39 CB ALA F 280 -84.007 -34.080 277.229 1.00 0.00 C ATOM 40 N SER F 281 -83.482 -30.731 277.721 1.00 0.00 N ATOM 41 CA SER F 281 -83.814 -29.581 278.547 1.00 0.00 C ATOM 42 C SER F 281 -84.023 -28.271 277.762 1.00 0.00 C ATOM 43 O SER F 281 -84.367 -27.247 278.358 1.00 0.00 O ATOM 44 CB SER F 281 -82.709 -29.379 279.586 1.00 0.00 C ATOM 45 OG SER F 281 -82.621 -30.498 280.441 1.00 0.00 O ATOM 46 N ILE F 282 -83.810 -28.297 276.444 1.00 0.00 N ATOM 47 CA ILE F 282 -83.978 -27.109 275.582 1.00 0.00 C ATOM 48 C ILE F 282 -85.446 -26.917 275.248 1.00 0.00 C ATOM 49 O ILE F 282 -86.089 -27.816 274.696 1.00 0.00 O ATOM 50 CB ILE F 282 -83.189 -27.249 274.238 1.00 0.00 C ATOM 51 CG1 ILE F 282 -81.684 -27.234 274.521 1.00 0.00 C ATOM 52 CG2 ILE F 282 -83.593 -26.123 273.250 1.00 0.00 C ATOM 53 CD1 ILE F 282 -80.805 -27.538 273.307 1.00 0.00 C ATOM 54 N PRO F 283 -85.998 -25.741 275.570 1.00 0.00 N ATOM 55 CA PRO F 283 -87.411 -25.442 275.303 1.00 0.00 C ATOM 56 C PRO F 283 -87.986 -25.846 273.949 1.00 0.00 C ATOM 57 O PRO F 283 -87.255 -25.957 272.962 1.00 0.00 O ATOM 58 CB PRO F 283 -87.529 -23.926 275.569 1.00 0.00 C ATOM 59 CG PRO F 283 -86.084 -23.449 275.873 1.00 0.00 C ATOM 60 CD PRO F 283 -85.364 -24.678 276.366 1.00 0.00 C ATOM 61 N VAL F 284 -89.305 -26.083 273.955 1.00 0.00 N ATOM 62 CA VAL F 284 -90.138 -26.461 272.802 1.00 0.00 C ATOM 63 C VAL F 284 -89.835 -27.830 272.208 1.00 0.00 C ATOM 64 O VAL F 284 -90.647 -28.786 272.022 1.00 0.00 O ATOM 65 CB VAL F 284 -90.061 -25.386 271.687 1.00 0.00 C ATOM 66 CG1 VAL F 284 -90.939 -25.775 270.488 1.00 0.00 C ATOM 67 CG2 VAL F 284 -90.511 -24.051 272.248 1.00 0.00 C ATOM 68 OXT VAL F 284 -88.589 -27.451 272.076 1.00 0.00 O1- TER END propka-3.5.1/tests/results/000077500000000000000000000000001454467047000156725ustar00rootroot00000000000000propka-3.5.1/tests/results/1FTJ-Chain-A.dat000066400000000000000000000012501454467047000202640ustar00rootroot00000000000000 3.56 3.25 2.87 3.52 3.77 3.26 3.82 3.92 3.08 3.65 4.01 4.01 6.38 4.58 4.49 4.90 3.62 4.52 5.36 4.67 3.61 3.88 4.58 4.66 4.27 3.84 4.95 4.68 3.44 6.11 5.61 12.90 10.65 99.99 99.99 15.10 10.44 14.06 11.43 19.83 9.71 12.57 10.97 12.75 15.63 11.13 21.84 12.00 10.43 10.31 10.34 10.49 10.08 10.45 10.37 10.25 10.37 11.44 9.30 10.41 10.31 10.00 10.44 10.31 10.60 10.37 11.35 10.41 10.21 10.33 9.25 11.16 10.02 12.52 12.28 13.22 13.43 12.31 12.20 12.24 12.73 7.93 11.90 1.20 7.39 propka-3.5.1/tests/results/1HPX-warn.dat000066400000000000000000000000061454467047000200450ustar00rootroot00000000000000 7.95 propka-3.5.1/tests/results/1HPX.json000066400000000000000000000010751454467047000173100ustar00rootroot00000000000000{ "pI_folded": 9.54, "pI_unfolded": 8.9, "pKa": [ 5.07, 3.11, 4.62, 2.55, 9.28, 1.78, 4.91, 2.13, 4.78, 3.93, 3.65, 3.89, 4.73, 3.36, 4.07, 3.70, 2.08, 2.11, 6.98, 7.11, 9.41, 11.68, 9.82, 11.61, 9.67, 9.54, 10.43, 10.32, 11.41, 10.54, 10.42, 10.92, 10.55, 11.01, 11.43, 10.47, 10.41, 11.07, 13.96, 12.41, 14.39, 12.35, 12.76, 12.42, 13.73, 12.28, 8.96, 8.96, 4.60 ] } propka-3.5.1/tests/results/3SGB-subset.dat000066400000000000000000000000231454467047000203600ustar00rootroot00000000000000 3.51 12.80 propka-3.5.1/tests/results/3SGB.dat000066400000000000000000000010011454467047000170520ustar00rootroot00000000000000 3.21 4.29 3.47 3.85 4.22 4.59 3.55 2.61 4.48 5.27 4.26 5.11 4.60 3.63 3.24 8.04 6.15 7.14 99.99 99.99 99.99 99.99 99.99 99.99 99.99 99.99 99.99 99.99 10.27 10.00 10.33 10.82 13.96 13.90 10.28 10.96 12.23 12.62 10.25 10.52 12.31 9.50 10.92 10.35 10.44 10.67 11.74 12.84 11.95 12.36 11.05 12.89 12.19 12.17 12.16 7.38 7.56 propka-3.5.1/tests/results/4DFR.dat000066400000000000000000000012021454467047000170560ustar00rootroot00000000000000 3.86 5.05 3.99 2.02 3.71 4.00 3.85 4.30 3.89 3.74 4.05 4.02 2.82 3.88 4.03 3.98 2.05 4.01 3.79 3.90 3.93 4.07 3.70 4.15 4.01 2.65 4.50 4.77 3.71 2.85 3.90 4.71 4.59 4.86 4.47 4.63 4.86 4.52 3.73 2.91 4.57 4.83 4.62 4.16 3.73 4.70 3.38 3.26 6.77 4.89 6.85 5.95 4.91 6.50 4.87 6.69 7.15 4.99 10.86 9.04 10.91 9.07 14.10 13.22 11.24 11.58 14.07 13.23 11.19 11.76 10.47 10.50 10.23 10.04 10.32 10.46 10.50 10.30 10.26 10.54 10.21 10.23 12.34 12.17 12.29 12.66 11.95 13.80 13.21 11.90 12.49 12.41 12.09 12.51 12.06 13.97 12.55 12.10 12.39 7.70 7.63 4.86 4.83 4.05 4.26 4.03 4.47 propka-3.5.1/tests/results/sample-issue-140.dat000066400000000000000000000000251454467047000212720ustar00rootroot000000000000003.61 9.16 12.19 7.83 propka-3.5.1/tests/test_basic_regression.py000066400000000000000000000125351454467047000211310ustar00rootroot00000000000000"""Tests for PROPKA""" import logging import os import re import json from pathlib import Path import pytest from pytest import approx from propka.parameters import Parameters from propka.molecular_container import MolecularContainer from propka.input import read_parameter_file, read_molecule_file from propka.lib import loadOptions from typing import List _LOGGER = logging.getLogger(__name__) # Number of decimal places for maximum tolerable error. Set by number of # decimal places in pKa output as well as need to make unmodified code work # on WSL Ubuntu 18.04 MAX_ERR_DECIMALS = 2 MAX_ERR_ABS = 10**-MAX_ERR_DECIMALS # This directory TEST_DIR = Path("tests") # Location for test PDBs PDB_DIR = Path("pdb") # Location for results for comparing output (allow running from tests/ and # ../tests/) RESULTS_DIR = Path("tests/results") if not RESULTS_DIR.is_dir(): _LOGGER.warning("Switching to sub-directory") RESULTS_DIR = Path("results") def get_test_dirs(): """Get locations of test files. Returns: dictionary with test file locations. """ path_dict = {} for key, path in [("pdbs", PDB_DIR), ("results", RESULTS_DIR)]: test_path = TEST_DIR / path if test_path.is_dir(): path_dict[key] = test_path else: test_path = path if test_path.is_dir(): path_dict[key] = test_path else: errstr = ( "Can't find {0:s} test files in {1:s}".format( key, [TEST_DIR / path, path])) raise FileNotFoundError(errstr) return path_dict def run_propka(options, pdb_path, tmp_path): """Run PROPKA software. Args: options: list of PROPKA options pdb_path: path to PDB file tmp_path: path for working directory """ options += [str(pdb_path)] args = loadOptions(options) cwd = Path.cwd() try: _LOGGER.warning( "Working in tmpdir {0:s} because of PROPKA file output; " "need to fix this.".format(str(tmp_path))) os.chdir(tmp_path) parameters = read_parameter_file(args.parameters, Parameters()) molecule = MolecularContainer(parameters, args) molecule = read_molecule_file(str(pdb_path), molecule) molecule.calculate_pka() molecule.write_pka() finally: os.chdir(cwd) def parse_pka(pka_path: Path) -> dict: """Parse testable data from a .pka file into a dictionary. """ pka_list: List[float] = [] data: dict = {"pKa": pka_list} with open(pka_path, "rt") as pka_file: at_pka = False for line in pka_file: if at_pka: if line.startswith("---"): at_pka = False else: m = re.search(r'\d+\.\d+', line[13:]) assert m is not None pka_list.append(float(m.group())) elif "model-pKa" in line: at_pka = True else: m = re.match( r"The pI is *(\d+\.\d+) .folded. and *(\d+\.\d+) .unfolded.", line) if m is not None: data["pI_folded"] = float(m.group(1)) data["pI_unfolded"] = float(m.group(2)) return data def compare_output(pdb, tmp_path, ref_path): """Compare results of test with reference. Args: pdb: PDB filename stem tmp_path: temporary directory ref_path: path with reference results Raises: ValueError if results disagree. """ with open(ref_path, "rt") as ref_file: if ref_path.name.endswith(".json"): ref_data = json.load(ref_file) else: ref_data = {"pKa": [float(line) for line in ref_file]} test_data = parse_pka(tmp_path / f"{pdb}.pka") for key in ref_data: assert test_data[key] == approx(ref_data[key], abs=MAX_ERR_ABS), key @pytest.mark.parametrize("pdb, options", [ pytest.param('sample-issue-140', [], id="sample-issue-140: no options"), pytest.param("1FTJ-Chain-A", [], id="1FTJ-Chain-A: no options"), pytest.param('1HPX', [], id="1HPX: no options"), pytest.param('4DFR', [], id="4DFR: no options"), pytest.param('3SGB', [], id="3SGB: no options"), pytest.param('3SGB-subset', [ "--titrate_only", "E:17,E:18,E:19,E:29,E:44,E:45,E:46,E:118,E:119,E:120,E:139"], id="3SGB: --titrate_only"), pytest.param('1HPX-warn', ['--quiet'], id="1HPX-warn: --quiet")]) def test_regression(pdb, options, tmp_path): """Basic regression test of PROPKA functionality.""" path_dict = get_test_dirs() ref_path = None for ext in ["json", "dat"]: ref_path = path_dict["results"] / f"{pdb}.{ext}" if ref_path.is_file(): ref_path = ref_path.resolve() break else: _LOGGER.warning("Missing results file for comparison: {0:s}".format( str(ref_path))) ref_path = None pdb_path = path_dict["pdbs"] / ("{0:s}.pdb".format(pdb)) if pdb_path.is_file(): pdb_path = pdb_path.resolve() else: errstr = "Missing PDB file: {0:s}".format(pdb_path) raise FileNotFoundError(errstr) tmp_path = Path(tmp_path).resolve() run_propka(options, pdb_path, tmp_path) if ref_path is not None: compare_output(pdb, tmp_path, ref_path) propka-3.5.1/tests/test_hybrid36.py000066400000000000000000000032241454467047000172350ustar00rootroot00000000000000"""Test the hybrid36 module.""" import unittest import propka.hybrid36 as hybrid36 class Hybrid36Test(unittest.TestCase): """Test class for hybrid36.""" def test_decode(self): """Test decoding functions.""" test_values = { "99999": 99999, "A0000": 100000, "0": 0, "9": 9, "A": 10, " ZZZZY": 43770014, "ZZZZZ": 43770015, # ZZZZZ - A0000 + 100000 "a0000": 43770016, "zzzzz": 87440031, "zzzzy": 87440030, "99": 99, "A0": 100, "ZZ": 1035, "zz": 1971, "-99999": -99999, "-A0000": -100000, "-0": 0, "-9": -9, "-A": -10, "-ZZZZY": -43770014, "-ZZZZZ": -43770015, # ZZZZZ - A0000 + 100000 "-a0000": -43770016, "-zzzzz": -87440031, "-zzzzy": -87440030, "-99": -99, "-A0": -100, "-ZZ": -1035, "-zz": -1971, "PROPKA": 954495146, "A001Z": 100071, "B0000": 1779616, } for key, value in test_values.items(): self.assertEqual(hybrid36.decode(key), value) def test_errors(self): """Test values that should raise errors.""" test_values = [ "99X99", "X9-99", "XYZa", "", "-", "!NotOk", ] for value in test_values: with self.assertRaises(ValueError) as err: hybrid36.decode(value) self.assertTrue(value in str(err.exception)) propka-3.5.1/tests/test_input.py000066400000000000000000000016401454467047000167420ustar00rootroot00000000000000import propka.input as m import zipfile def test_open_file_for_reading(tmp_path): path = tmp_path / "tmp.txt" path.write_text("One\nTwo\nThree\n") # str with m.open_file_for_reading(str(path)) as outer: assert outer.read() == "One\nTwo\nThree\n" assert outer.closed # Path with m.open_file_for_reading(path) as outer: # TextIO with m.open_file_for_reading(outer) as inner: assert inner.readline() == "One\n" assert not outer.closed assert outer.readline() == "Two\n" assert outer.closed def test_open_file_for_reading__zipfile(tmp_path): zippath = tmp_path / "tmp.zip" arcname = "foo/bar.txt" with zipfile.ZipFile(zippath, "w") as ziphandle: ziphandle.writestr(arcname, "One\nTwo\nThree\n") with m.open_file_for_reading(zippath / arcname) as outer: assert outer.readline() == "One\n" assert outer.closed propka-3.5.1/tests/test_lib.py000066400000000000000000000014271454467047000163540ustar00rootroot00000000000000import propka.lib as m import argparse import pytest def test_parse_res_string(): assert m.parse_res_string("C:123") == ("C", 123, " ") assert m.parse_res_string("C:123B") == ("C", 123, "B") assert m.parse_res_string("ABC:123x") == ("ABC", 123, "x") with pytest.raises(ValueError): m.parse_res_string("C:B123") with pytest.raises(ValueError): m.parse_res_string("123B") with pytest.raises(ValueError): m.parse_res_string("C:123:B") def test_parse_res_list(): assert m.parse_res_list("C:123") == [("C", 123, " ")] assert m.parse_res_list("ABC:123,D:4,F:56X") == [ ("ABC", 123, " "), ("D", 4, " "), ("F", 56, "X"), ] with pytest.raises(argparse.ArgumentTypeError): m.parse_res_list("C:B123") propka-3.5.1/tests/test_molecular_container.py000066400000000000000000000037751454467047000216430ustar00rootroot00000000000000from propka.input import read_parameter_file, read_molecule_file from propka.lib import loadOptions from propka.molecular_container import MolecularContainer from propka.parameters import Parameters from pathlib import Path from pytest import approx TESTS = Path(__file__).resolve().parent def load_molecule(code): pdb_path = TESTS / f"pdb/{code}.pdb" options = [str(pdb_path)] args = loadOptions(options) parameters = read_parameter_file(args.parameters, Parameters()) molecule = MolecularContainer(parameters, args) molecule = read_molecule_file(str(pdb_path), molecule) return molecule def test_MolecularContainer_get_pi(): molecule = load_molecule("1HPX") molecule.average_of_conformations() molecule.calculate_pka() pi_folded, pi_unfolded = molecule.get_pi() assert pi_folded == approx(9.54, abs=1e-2) assert pi_unfolded == approx(8.90, abs=1e-2) def test_MolecularContainer_top_up_conformations(): molecule = load_molecule("conf-alt-AB") assert len(molecule.conformations) == 2 assert len(molecule.conformations["1A"]) == 16 assert len(molecule.conformations["1B"]) == 16 molecule = load_molecule("conf-alt-BC") assert len(molecule.conformations) == 3 assert len(molecule.conformations["1A"]) == 16 assert len(molecule.conformations["1B"]) == 16 assert len(molecule.conformations["1C"]) == 16 molecule = load_molecule("conf-alt-AB-mutant") assert len(molecule.conformations) == 2 assert len(molecule.conformations["1A"]) == 16 assert len(molecule.conformations["1B"]) == 17 molecule = load_molecule("conf-model-mutant") assert len(molecule.conformations) == 2 assert len(molecule.conformations["1A"]) == 16 assert len(molecule.conformations["2A"]) == 17 molecule = load_molecule("conf-model-missing-atoms") assert len(molecule.conformations) == 3 assert len(molecule.conformations["1A"]) == 17 assert len(molecule.conformations["2A"]) == 17 assert len(molecule.conformations["3A"]) == 17 propka-3.5.1/tests/test_protonate.py000066400000000000000000000005641454467047000176220ustar00rootroot00000000000000import propka.atom import propka.protonate def test_protonate_atom(): atom = propka.atom.Atom( "HETATM 4479 V VO4 A1578 -19.097 16.967 0.500 1.00 17.21 V " ) assert not atom.is_protonated p = propka.protonate.Protonate() p.protonate_atom(atom) assert atom.is_protonated assert atom.number_of_protons_to_add == 6 propka-3.5.1/tests/test_run.py000066400000000000000000000053541454467047000164150ustar00rootroot00000000000000"""Tests for PROPKA's run module""" import logging import os from pathlib import Path from io import StringIO import pytest import propka.run as pkrun from .test_basic_regression import compare_output from .test_streamio import get_paths _LOGGER = logging.getLogger(__name__) @pytest.mark.parametrize("pdb, options", [ pytest.param("1FTJ-Chain-A", (), id="1FTJ-Chain-A: no options"), pytest.param('3SGB-subset', ( "--titrate_only", "E:17,E:18,E:19,E:29,E:44,E:45,E:46,E:118,E:119,E:120,E:139"), id="3SGB: --titrate_only"), pytest.param('1HPX-warn', ('--quiet',), id="1HPX-warn: --quiet"), ]) def test_single_file(tmpdir, pdb, options): """Basic regression test using propka.run.single and local file for the input PDB file""" ref_path, pdb_path = get_paths(pdb) filename = str(pdb_path) with tmpdir.as_cwd(): pkrun.single(filename, options) compare_output(pdb, Path.cwd(), ref_path) assert os.path.isfile(f'{pdb}.pka') @pytest.mark.parametrize("pdb, options", [ pytest.param("1FTJ-Chain-A", (), id="1FTJ-Chain-A: no options"), pytest.param('3SGB-subset', ( "--titrate_only", "E:17,E:18,E:19,E:29,E:44,E:45,E:46,E:118,E:119,E:120,E:139"), id="3SGB: --titrate_only"), pytest.param('1HPX-warn',('--quiet',), id="1HPX-warn: --quiet"), ]) def test_single_filestream(tmpdir, pdb, options): """Basic regression test using StringIO streams for the input PDB file""" ref_path, pdb_path = get_paths(pdb) filename = f"{pdb}.pdb" with open(pdb_path, 'r') as writer: filestream = StringIO(writer.read()) with tmpdir.as_cwd(): pkrun.single(filename, options, stream=filestream) compare_output(pdb, Path.cwd(), ref_path) assert os.path.isfile(f'{pdb}.pka') filestream.close() def test_single_nopka(tmpdir): """Basic test to check that the pKa file is not written when write_pka is `False`""" pdb = "1FTJ-Chain-A" ref_path, pdb_path = get_paths(pdb) filename = f"{pdb}.pdb" with open(pdb_path, 'r') as writer: filestream = StringIO(writer.read()) pkrun.single(filename, stream=filestream, write_pka=False) assert not os.path.isfile(f"{pdb}.pka") def test_single_extra_files_logwarn(tmpdir, caplog): """Tests that a logging warning is thrown if passing files via optargs""" pdb = "1FTJ-Chain-A" options = ('-f foo.pdb bar.pdb', '-f test.pdb test2.pdb') ref_path, pdb_path = get_paths(pdb) filename = str(pdb_path) with tmpdir.as_cwd(): pkrun.single(filename, options) wmsg = ("Ignoring extra filenames passed: [' foo.pdb bar.pdb', " "' test.pdb test2.pdb']") assert wmsg in caplog.records[0].message propka-3.5.1/tests/test_streamio.py000066400000000000000000000072771454467047000174420ustar00rootroot00000000000000"""Tests for PROPKA stream io""" import logging from pathlib import Path from io import StringIO import pytest from propka.parameters import Parameters from propka.molecular_container import MolecularContainer from propka.input import read_parameter_file, read_molecule_file from propka.lib import loadOptions from .test_basic_regression import get_test_dirs, compare_output _LOGGER = logging.getLogger(__name__) def get_paths(pdb): """Helper function to get the path to the input and reference files""" path_dict = get_test_dirs() ref_path = path_dict["results"] / ("{0:s}.dat".format(pdb)) pdb_path = path_dict["pdbs"] / ("{0:s}.pdb".format(pdb)) return ref_path.resolve(), pdb_path.resolve() def run_propka_stream(options, input_file, filename): """Run PROPKA software. Args: options: list of PROPKA options input_file: file-like PDB object filename: filename for the file-like PDB object """ options += [filename] args = loadOptions(options) parameters = read_parameter_file(args.parameters, Parameters()) molecule = MolecularContainer(parameters, args) molecule = read_molecule_file(filename, molecule, stream=input_file) molecule.calculate_pka() molecule.write_pka() @pytest.mark.parametrize("pdb, options", [ pytest.param("1FTJ-Chain-A", [], id="1FTJ-Chain-A: no options"), pytest.param('3SGB-subset', [ "--titrate_only", "E:17,E:18,E:19,E:29,E:44,E:45,E:46,E:118,E:119,E:120,E:139"], id="3SGB: --titrate_only"), pytest.param('1HPX-warn', ['--quiet'], id="1HPX-warn: --quiet"), ]) def test_textio_filestream(tmpdir, pdb, options): """Basic regression test using TextIO streams for the input PDB file""" # Get the relevant paths ref_path, pdb_path = get_paths(pdb) filename = f"{pdb}.pdb" filestream = open(pdb_path, 'r') with tmpdir.as_cwd(): run_propka_stream(options, filestream, filename) compare_output(pdb, Path.cwd(), ref_path) filestream.close() @pytest.mark.parametrize("pdb, options", [ pytest.param("1FTJ-Chain-A", [], id="1FTJ-Chain-A: no options"), pytest.param('3SGB-subset', [ "--titrate_only", "E:17,E:18,E:19,E:29,E:44,E:45,E:46,E:118,E:119,E:120,E:139"], id="3SGB: --titrate_only"), pytest.param('1HPX-warn', ['--quiet'], id="1HPX-warn: --quiet"), ]) def test_stringio_filestream(tmpdir, pdb, options): """Basic regression test using StringIO streams for the input PDB file""" # Get the relevant paths ref_path, pdb_path = get_paths(pdb) filename = f"{pdb}.pdb" with open(pdb_path, 'r') as writer: filestream = StringIO(writer.read()) with tmpdir.as_cwd(): run_propka_stream(options, filestream, filename) compare_output(pdb, Path.cwd(), ref_path) filestream.close() def test_valuerror_nofiletype(): """Tests for raised ValueError when an unknown filename is passed to read_molecule_file""" pdb = "1FTJ-Chain-A" options = [] ref_path, pdb_path = get_paths(pdb) with open(pdb_path, 'r') as writer: filestream = StringIO(writer.read()) errmsg = "Unknown input file type" with pytest.raises(ValueError, match=errmsg): run_propka_stream(options, filestream, filename="test.dat") def test_valuerror_notpdb(): """Tests for raised ValueError when a stream object that isn't a PDB is passed to read_molecule_file""" pdb = "1FTJ-Chain-A" options = [] ref_path, pdb_path = get_paths(pdb) filestream = StringIO() errmsg = "The pdb file does not seem to contain any " with pytest.raises(ValueError, match=errmsg): run_propka_stream(options, filestream, filename="test.pdb") propka-3.5.1/tests/test_vector_algebra.py000066400000000000000000000104061454467047000205620ustar00rootroot00000000000000import propka.vector_algebra as m import math import pytest from pytest import approx RADIANS_90 = math.pi / 2 def assert_vector_equal(v1: m.Vector, v2: m.Vector): assert isinstance(v1, m.Vector) assert isinstance(v2, m.Vector) assert v1.x == approx(v2.x) assert v1.y == approx(v2.y) assert v1.z == approx(v2.z) def _matrix4x4_tolist(self: m.Matrix4x4) -> list: return [ self.a11, self.a12, self.a13, self.a14, self.a21, self.a22, self.a23, self.a24, self.a31, self.a32, self.a33, self.a34, self.a41, self.a42, self.a43, self.a44 ] def assert_matrix4x4_equal(m1: m.Matrix4x4, m2: m.Matrix4x4): assert isinstance(m1, m.Matrix4x4) assert isinstance(m2, m.Matrix4x4) assert _matrix4x4_tolist(m1) == approx(_matrix4x4_tolist(m2)) def test_Vector__init(): v = m.Vector() assert v.x == 0.0 assert v.y == 0.0 assert v.z == 0.0 v = m.Vector(12, 34, 56) assert v.x == 12 assert v.y == 34 assert v.z == 56 v1 = m.Vector(atom1=v) assert v1.x == 12 assert v1.y == 34 assert v1.z == 56 v2 = m.Vector(5, 4, 3) v3 = m.Vector(atom1=v2, atom2=v1) assert v3.x == 7 assert v3.y == 30 assert v3.z == 53 def test_Vector__plusminus(): v1 = m.Vector(1, 2, 3) v2 = m.Vector(4, 5, 6) v3 = v1 + v2 assert v3.x == 5 assert v3.y == 7 assert v3.z == 9 v3 = v1 - v2 assert v3.x == -3 assert v3.y == -3 assert v3.z == -3 v4 = -v1 assert v4.x == -1 assert v4.y == -2 assert v4.z == -3 def test_Vector__mul__number(): v1 = m.Vector(1, 2, 3) assert_vector_equal(v1 * 2, m.Vector(2, 4, 6)) def test_Vector__mul__Vector(): v1 = m.Vector(1, 2, 3) v2 = m.Vector(4, 5, 6) with pytest.deprecated_call(): assert v1 * v2 == 32 assert v1.dot(v2) == 32 with pytest.raises(TypeError): v1 @ v2 # type: ignore def test_Vector__mul__Matrix4x4(): v1 = m.Vector(1, 2, 3) assert_vector_equal(m.Matrix4x4() @ v1, m.Vector()) m2 = m.Matrix4x4(0, 1, 0, 0, 20, 0, 0, 0, 0, 0, 300, 0, 0, 0, 0, 1) with pytest.deprecated_call(): assert_vector_equal(v1 * m2, m.Vector(2, 20, 900)) with pytest.deprecated_call(): assert_vector_equal(m2 * v1, m.Vector(2, 20, 900)) assert_vector_equal(m2 @ v1, m.Vector(2, 20, 900)) with pytest.raises(TypeError): v1 @ m2 # type: ignore def test_Vector__cross(): v1 = m.Vector(1, 2, 3) v2 = m.Vector(4, 5, 6) with pytest.deprecated_call(): assert_vector_equal(v1**v2, m.Vector(-3, 6, -3)) assert_vector_equal(v1.cross(v2), m.Vector(-3, 6, -3)) assert_vector_equal(v2.cross(v1), m.Vector(3, -6, 3)) def test_Vector__length(): v1 = m.Vector(1, 2, 3) assert v1.length() == 14**0.5 assert v1.sq_length() == 14 def test_Vector__orthogonal(): v1 = m.Vector(1, 2, 3) assert v1.dot(v1.orthogonal()) == 0 def test_Vector__rescale(): v1 = m.Vector(1, 2, 3) v2 = v1.rescale(4) assert v2.length() == 4 assert v2.x / v1.x == approx(4 / 14**0.5) assert v2.y / v1.y == approx(4 / 14**0.5) assert v2.z / v1.z == approx(4 / 14**0.5) def test_angle(): v1 = m.Vector(0, 0, 1) v2 = m.Vector(0, 2, 0) assert m.angle(v1, v2) == RADIANS_90 def test_angle_degrees(): v1 = m.Vector(0, 0, 3) v2 = m.Vector(5, 0, 0) assert m.angle_degrees(v1, v2) == 90 def test_signed_angle_around_axis(): v1 = m.Vector(0, 0, 3) v2 = m.Vector(5, 0, 0) v3 = m.Vector(0, 1, 0) assert m.signed_angle_around_axis(v1, v2, v3) == -RADIANS_90 v1 = m.Vector(0, 2, 3) v2 = m.Vector(5, 4, 0) assert m.signed_angle_around_axis(v1, v2, v3) == -RADIANS_90 def test_rotate_vector_around_an_axis(): v1 = m.Vector(0, 0, 3) v2 = m.Vector(3, 0, 0) v3 = m.Vector(0, -1, 0) v4 = m.rotate_vector_around_an_axis(RADIANS_90, v3, v2) assert_vector_equal(v4, v1) def test_rotate_atoms_around_z_axis(): m_rot = m.rotate_atoms_around_z_axis(-RADIANS_90) assert_matrix4x4_equal(m_rot, m.Matrix4x4(0, 1, 0, 0, -1, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 1)) def test_rotate_atoms_around_y_axis(): m_rot = m.rotate_atoms_around_y_axis(RADIANS_90) assert_matrix4x4_equal(m_rot, m.Matrix4x4(0, 0, 1, 0, 0, 1, 0, 0, -1, 0, 0, 0, 0, 0, 0, 1)) propka-3.5.1/tests/test_version.py000066400000000000000000000003541454467047000172710ustar00rootroot00000000000000import propka import re def test_version_exists(): assert hasattr(propka, '__version__') def test_version(): assert (re.match(r'[0-9]+\.[0-9]+', propka.__version__) or propka.__version__.startswith('0+untagged')) propka-3.5.1/versioneer.py000066400000000000000000002512251454467047000155710ustar00rootroot00000000000000 # Version: 0.29 """The Versioneer - like a rocketeer, but for versions. The Versioneer ============== * like a rocketeer, but for versions! * https://github.com/python-versioneer/python-versioneer * Brian Warner * License: Public Domain (Unlicense) * Compatible with: Python 3.7, 3.8, 3.9, 3.10, 3.11 and pypy3 * [![Latest Version][pypi-image]][pypi-url] * [![Build Status][travis-image]][travis-url] This is a tool for managing a recorded version number in setuptools-based python projects. The goal is to remove the tedious and error-prone "update the embedded version string" step from your release process. Making a new release should be as easy as recording a new tag in your version-control system, and maybe making new tarballs. ## Quick Install Versioneer provides two installation modes. The "classic" vendored mode installs a copy of versioneer into your repository. The experimental build-time dependency mode is intended to allow you to skip this step and simplify the process of upgrading. ### Vendored mode * `pip install versioneer` to somewhere in your $PATH * A [conda-forge recipe](https://github.com/conda-forge/versioneer-feedstock) is available, so you can also use `conda install -c conda-forge versioneer` * add a `[tool.versioneer]` section to your `pyproject.toml` or a `[versioneer]` section to your `setup.cfg` (see [Install](INSTALL.md)) * Note that you will need to add `tomli; python_version < "3.11"` to your build-time dependencies if you use `pyproject.toml` * run `versioneer install --vendor` in your source tree, commit the results * verify version information with `python setup.py version` ### Build-time dependency mode * `pip install versioneer` to somewhere in your $PATH * A [conda-forge recipe](https://github.com/conda-forge/versioneer-feedstock) is available, so you can also use `conda install -c conda-forge versioneer` * add a `[tool.versioneer]` section to your `pyproject.toml` or a `[versioneer]` section to your `setup.cfg` (see [Install](INSTALL.md)) * add `versioneer` (with `[toml]` extra, if configuring in `pyproject.toml`) to the `requires` key of the `build-system` table in `pyproject.toml`: ```toml [build-system] requires = ["setuptools", "versioneer[toml]"] build-backend = "setuptools.build_meta" ``` * run `versioneer install --no-vendor` in your source tree, commit the results * verify version information with `python setup.py version` ## Version Identifiers Source trees come from a variety of places: * a version-control system checkout (mostly used by developers) * a nightly tarball, produced by build automation * a snapshot tarball, produced by a web-based VCS browser, like github's "tarball from tag" feature * a release tarball, produced by "setup.py sdist", distributed through PyPI Within each source tree, the version identifier (either a string or a number, this tool is format-agnostic) can come from a variety of places: * ask the VCS tool itself, e.g. "git describe" (for checkouts), which knows about recent "tags" and an absolute revision-id * the name of the directory into which the tarball was unpacked * an expanded VCS keyword ($Id$, etc) * a `_version.py` created by some earlier build step For released software, the version identifier is closely related to a VCS tag. Some projects use tag names that include more than just the version string (e.g. "myproject-1.2" instead of just "1.2"), in which case the tool needs to strip the tag prefix to extract the version identifier. For unreleased software (between tags), the version identifier should provide enough information to help developers recreate the same tree, while also giving them an idea of roughly how old the tree is (after version 1.2, before version 1.3). Many VCS systems can report a description that captures this, for example `git describe --tags --dirty --always` reports things like "0.7-1-g574ab98-dirty" to indicate that the checkout is one revision past the 0.7 tag, has a unique revision id of "574ab98", and is "dirty" (it has uncommitted changes). The version identifier is used for multiple purposes: * to allow the module to self-identify its version: `myproject.__version__` * to choose a name and prefix for a 'setup.py sdist' tarball ## Theory of Operation Versioneer works by adding a special `_version.py` file into your source tree, where your `__init__.py` can import it. This `_version.py` knows how to dynamically ask the VCS tool for version information at import time. `_version.py` also contains `$Revision$` markers, and the installation process marks `_version.py` to have this marker rewritten with a tag name during the `git archive` command. As a result, generated tarballs will contain enough information to get the proper version. To allow `setup.py` to compute a version too, a `versioneer.py` is added to the top level of your source tree, next to `setup.py` and the `setup.cfg` that configures it. This overrides several distutils/setuptools commands to compute the version when invoked, and changes `setup.py build` and `setup.py sdist` to replace `_version.py` with a small static file that contains just the generated version data. ## Installation See [INSTALL.md](./INSTALL.md) for detailed installation instructions. ## Version-String Flavors Code which uses Versioneer can learn about its version string at runtime by importing `_version` from your main `__init__.py` file and running the `get_versions()` function. From the "outside" (e.g. in `setup.py`), you can import the top-level `versioneer.py` and run `get_versions()`. Both functions return a dictionary with different flavors of version information: * `['version']`: A condensed version string, rendered using the selected style. This is the most commonly used value for the project's version string. The default "pep440" style yields strings like `0.11`, `0.11+2.g1076c97`, or `0.11+2.g1076c97.dirty`. See the "Styles" section below for alternative styles. * `['full-revisionid']`: detailed revision identifier. For Git, this is the full SHA1 commit id, e.g. "1076c978a8d3cfc70f408fe5974aa6c092c949ac". * `['date']`: Date and time of the latest `HEAD` commit. For Git, it is the commit date in ISO 8601 format. This will be None if the date is not available. * `['dirty']`: a boolean, True if the tree has uncommitted changes. Note that this is only accurate if run in a VCS checkout, otherwise it is likely to be False or None * `['error']`: if the version string could not be computed, this will be set to a string describing the problem, otherwise it will be None. It may be useful to throw an exception in setup.py if this is set, to avoid e.g. creating tarballs with a version string of "unknown". Some variants are more useful than others. Including `full-revisionid` in a bug report should allow developers to reconstruct the exact code being tested (or indicate the presence of local changes that should be shared with the developers). `version` is suitable for display in an "about" box or a CLI `--version` output: it can be easily compared against release notes and lists of bugs fixed in various releases. The installer adds the following text to your `__init__.py` to place a basic version in `YOURPROJECT.__version__`: from ._version import get_versions __version__ = get_versions()['version'] del get_versions ## Styles The setup.cfg `style=` configuration controls how the VCS information is rendered into a version string. The default style, "pep440", produces a PEP440-compliant string, equal to the un-prefixed tag name for actual releases, and containing an additional "local version" section with more detail for in-between builds. For Git, this is TAG[+DISTANCE.gHEX[.dirty]] , using information from `git describe --tags --dirty --always`. For example "0.11+2.g1076c97.dirty" indicates that the tree is like the "1076c97" commit but has uncommitted changes (".dirty"), and that this commit is two revisions ("+2") beyond the "0.11" tag. For released software (exactly equal to a known tag), the identifier will only contain the stripped tag, e.g. "0.11". Other styles are available. See [details.md](details.md) in the Versioneer source tree for descriptions. ## Debugging Versioneer tries to avoid fatal errors: if something goes wrong, it will tend to return a version of "0+unknown". To investigate the problem, run `setup.py version`, which will run the version-lookup code in a verbose mode, and will display the full contents of `get_versions()` (including the `error` string, which may help identify what went wrong). ## Known Limitations Some situations are known to cause problems for Versioneer. This details the most significant ones. More can be found on Github [issues page](https://github.com/python-versioneer/python-versioneer/issues). ### Subprojects Versioneer has limited support for source trees in which `setup.py` is not in the root directory (e.g. `setup.py` and `.git/` are *not* siblings). The are two common reasons why `setup.py` might not be in the root: * Source trees which contain multiple subprojects, such as [Buildbot](https://github.com/buildbot/buildbot), which contains both "master" and "slave" subprojects, each with their own `setup.py`, `setup.cfg`, and `tox.ini`. Projects like these produce multiple PyPI distributions (and upload multiple independently-installable tarballs). * Source trees whose main purpose is to contain a C library, but which also provide bindings to Python (and perhaps other languages) in subdirectories. Versioneer will look for `.git` in parent directories, and most operations should get the right version string. However `pip` and `setuptools` have bugs and implementation details which frequently cause `pip install .` from a subproject directory to fail to find a correct version string (so it usually defaults to `0+unknown`). `pip install --editable .` should work correctly. `setup.py install` might work too. Pip-8.1.1 is known to have this problem, but hopefully it will get fixed in some later version. [Bug #38](https://github.com/python-versioneer/python-versioneer/issues/38) is tracking this issue. The discussion in [PR #61](https://github.com/python-versioneer/python-versioneer/pull/61) describes the issue from the Versioneer side in more detail. [pip PR#3176](https://github.com/pypa/pip/pull/3176) and [pip PR#3615](https://github.com/pypa/pip/pull/3615) contain work to improve pip to let Versioneer work correctly. Versioneer-0.16 and earlier only looked for a `.git` directory next to the `setup.cfg`, so subprojects were completely unsupported with those releases. ### Editable installs with setuptools <= 18.5 `setup.py develop` and `pip install --editable .` allow you to install a project into a virtualenv once, then continue editing the source code (and test) without re-installing after every change. "Entry-point scripts" (`setup(entry_points={"console_scripts": ..})`) are a convenient way to specify executable scripts that should be installed along with the python package. These both work as expected when using modern setuptools. When using setuptools-18.5 or earlier, however, certain operations will cause `pkg_resources.DistributionNotFound` errors when running the entrypoint script, which must be resolved by re-installing the package. This happens when the install happens with one version, then the egg_info data is regenerated while a different version is checked out. Many setup.py commands cause egg_info to be rebuilt (including `sdist`, `wheel`, and installing into a different virtualenv), so this can be surprising. [Bug #83](https://github.com/python-versioneer/python-versioneer/issues/83) describes this one, but upgrading to a newer version of setuptools should probably resolve it. ## Updating Versioneer To upgrade your project to a new release of Versioneer, do the following: * install the new Versioneer (`pip install -U versioneer` or equivalent) * edit `setup.cfg` and `pyproject.toml`, if necessary, to include any new configuration settings indicated by the release notes. See [UPGRADING](./UPGRADING.md) for details. * re-run `versioneer install --[no-]vendor` in your source tree, to replace `SRC/_version.py` * commit any changed files ## Future Directions This tool is designed to make it easily extended to other version-control systems: all VCS-specific components are in separate directories like src/git/ . The top-level `versioneer.py` script is assembled from these components by running make-versioneer.py . In the future, make-versioneer.py will take a VCS name as an argument, and will construct a version of `versioneer.py` that is specific to the given VCS. It might also take the configuration arguments that are currently provided manually during installation by editing setup.py . Alternatively, it might go the other direction and include code from all supported VCS systems, reducing the number of intermediate scripts. ## Similar projects * [setuptools_scm](https://github.com/pypa/setuptools_scm/) - a non-vendored build-time dependency * [minver](https://github.com/jbweston/miniver) - a lightweight reimplementation of versioneer * [versioningit](https://github.com/jwodder/versioningit) - a PEP 518-based setuptools plugin ## License To make Versioneer easier to embed, all its code is dedicated to the public domain. The `_version.py` that it creates is also in the public domain. Specifically, both are released under the "Unlicense", as described in https://unlicense.org/. [pypi-image]: https://img.shields.io/pypi/v/versioneer.svg [pypi-url]: https://pypi.python.org/pypi/versioneer/ [travis-image]: https://img.shields.io/travis/com/python-versioneer/python-versioneer.svg [travis-url]: https://travis-ci.com/github/python-versioneer/python-versioneer """ # pylint:disable=invalid-name,import-outside-toplevel,missing-function-docstring # pylint:disable=missing-class-docstring,too-many-branches,too-many-statements # pylint:disable=raise-missing-from,too-many-lines,too-many-locals,import-error # pylint:disable=too-few-public-methods,redefined-outer-name,consider-using-with # pylint:disable=attribute-defined-outside-init,too-many-arguments import configparser import errno import json import os import re import subprocess import sys from pathlib import Path from typing import Any, Callable, cast, Dict, List, Optional, Tuple, Union from typing import NoReturn import functools have_tomllib = True if sys.version_info >= (3, 11): import tomllib else: try: import tomli as tomllib except ImportError: have_tomllib = False class VersioneerConfig: """Container for Versioneer configuration parameters.""" VCS: str style: str tag_prefix: str versionfile_source: str versionfile_build: Optional[str] parentdir_prefix: Optional[str] verbose: Optional[bool] def get_root() -> str: """Get the project root directory. We require that all commands are run from the project root, i.e. the directory that contains setup.py, setup.cfg, and versioneer.py . """ root = os.path.realpath(os.path.abspath(os.getcwd())) setup_py = os.path.join(root, "setup.py") pyproject_toml = os.path.join(root, "pyproject.toml") versioneer_py = os.path.join(root, "versioneer.py") if not ( os.path.exists(setup_py) or os.path.exists(pyproject_toml) or os.path.exists(versioneer_py) ): # allow 'python path/to/setup.py COMMAND' root = os.path.dirname(os.path.realpath(os.path.abspath(sys.argv[0]))) setup_py = os.path.join(root, "setup.py") pyproject_toml = os.path.join(root, "pyproject.toml") versioneer_py = os.path.join(root, "versioneer.py") if not ( os.path.exists(setup_py) or os.path.exists(pyproject_toml) or os.path.exists(versioneer_py) ): err = ("Versioneer was unable to run the project root directory. " "Versioneer requires setup.py to be executed from " "its immediate directory (like 'python setup.py COMMAND'), " "or in a way that lets it use sys.argv[0] to find the root " "(like 'python path/to/setup.py COMMAND').") raise VersioneerBadRootError(err) try: # Certain runtime workflows (setup.py install/develop in a setuptools # tree) execute all dependencies in a single python process, so # "versioneer" may be imported multiple times, and python's shared # module-import table will cache the first one. So we can't use # os.path.dirname(__file__), as that will find whichever # versioneer.py was first imported, even in later projects. my_path = os.path.realpath(os.path.abspath(__file__)) me_dir = os.path.normcase(os.path.splitext(my_path)[0]) vsr_dir = os.path.normcase(os.path.splitext(versioneer_py)[0]) if me_dir != vsr_dir and "VERSIONEER_PEP518" not in globals(): print("Warning: build in %s is using versioneer.py from %s" % (os.path.dirname(my_path), versioneer_py)) except NameError: pass return root def get_config_from_root(root: str) -> VersioneerConfig: """Read the project setup.cfg file to determine Versioneer config.""" # This might raise OSError (if setup.cfg is missing), or # configparser.NoSectionError (if it lacks a [versioneer] section), or # configparser.NoOptionError (if it lacks "VCS="). See the docstring at # the top of versioneer.py for instructions on writing your setup.cfg . root_pth = Path(root) pyproject_toml = root_pth / "pyproject.toml" setup_cfg = root_pth / "setup.cfg" section: Union[Dict[str, Any], configparser.SectionProxy, None] = None if pyproject_toml.exists() and have_tomllib: try: with open(pyproject_toml, 'rb') as fobj: pp = tomllib.load(fobj) section = pp['tool']['versioneer'] except (tomllib.TOMLDecodeError, KeyError) as e: print(f"Failed to load config from {pyproject_toml}: {e}") print("Try to load it from setup.cfg") if not section: parser = configparser.ConfigParser() with open(setup_cfg) as cfg_file: parser.read_file(cfg_file) parser.get("versioneer", "VCS") # raise error if missing section = parser["versioneer"] # `cast`` really shouldn't be used, but its simplest for the # common VersioneerConfig users at the moment. We verify against # `None` values elsewhere where it matters cfg = VersioneerConfig() cfg.VCS = section['VCS'] cfg.style = section.get("style", "") cfg.versionfile_source = cast(str, section.get("versionfile_source")) cfg.versionfile_build = section.get("versionfile_build") cfg.tag_prefix = cast(str, section.get("tag_prefix")) if cfg.tag_prefix in ("''", '""', None): cfg.tag_prefix = "" cfg.parentdir_prefix = section.get("parentdir_prefix") if isinstance(section, configparser.SectionProxy): # Make sure configparser translates to bool cfg.verbose = section.getboolean("verbose") else: cfg.verbose = section.get("verbose") return cfg class NotThisMethod(Exception): """Exception raised if a method is not valid for the current scenario.""" # these dictionaries contain VCS-specific tools LONG_VERSION_PY: Dict[str, str] = {} HANDLERS: Dict[str, Dict[str, Callable]] = {} def register_vcs_handler(vcs: str, method: str) -> Callable: # decorator """Create decorator to mark a method as the handler of a VCS.""" def decorate(f: Callable) -> Callable: """Store f in HANDLERS[vcs][method].""" HANDLERS.setdefault(vcs, {})[method] = f return f return decorate def run_command( commands: List[str], args: List[str], cwd: Optional[str] = None, verbose: bool = False, hide_stderr: bool = False, env: Optional[Dict[str, str]] = None, ) -> Tuple[Optional[str], Optional[int]]: """Call the given command(s).""" assert isinstance(commands, list) process = None popen_kwargs: Dict[str, Any] = {} if sys.platform == "win32": # This hides the console window if pythonw.exe is used startupinfo = subprocess.STARTUPINFO() startupinfo.dwFlags |= subprocess.STARTF_USESHOWWINDOW popen_kwargs["startupinfo"] = startupinfo for command in commands: try: dispcmd = str([command] + args) # remember shell=False, so use git.cmd on windows, not just git process = subprocess.Popen([command] + args, cwd=cwd, env=env, stdout=subprocess.PIPE, stderr=(subprocess.PIPE if hide_stderr else None), **popen_kwargs) break except OSError as e: if e.errno == errno.ENOENT: continue if verbose: print("unable to run %s" % dispcmd) print(e) return None, None else: if verbose: print("unable to find command, tried %s" % (commands,)) return None, None stdout = process.communicate()[0].strip().decode() if process.returncode != 0: if verbose: print("unable to run %s (error)" % dispcmd) print("stdout was %s" % stdout) return None, process.returncode return stdout, process.returncode LONG_VERSION_PY['git'] = r''' # This file helps to compute a version number in source trees obtained from # git-archive tarball (such as those provided by githubs download-from-tag # feature). Distribution tarballs (built by setup.py sdist) and build # directories (produced by setup.py build) will contain a much shorter file # that just contains the computed version number. # This file is released into the public domain. # Generated by versioneer-0.29 # https://github.com/python-versioneer/python-versioneer """Git implementation of _version.py.""" import errno import os import re import subprocess import sys from typing import Any, Callable, Dict, List, Optional, Tuple import functools def get_keywords() -> Dict[str, str]: """Get the keywords needed to look up the version information.""" # these strings will be replaced by git during git-archive. # setup.py/versioneer.py will grep for the variable names, so they must # each be defined on a line of their own. _version.py will just call # get_keywords(). git_refnames = "%(DOLLAR)sFormat:%%d%(DOLLAR)s" git_full = "%(DOLLAR)sFormat:%%H%(DOLLAR)s" git_date = "%(DOLLAR)sFormat:%%ci%(DOLLAR)s" keywords = {"refnames": git_refnames, "full": git_full, "date": git_date} return keywords class VersioneerConfig: """Container for Versioneer configuration parameters.""" VCS: str style: str tag_prefix: str parentdir_prefix: str versionfile_source: str verbose: bool def get_config() -> VersioneerConfig: """Create, populate and return the VersioneerConfig() object.""" # these strings are filled in when 'setup.py versioneer' creates # _version.py cfg = VersioneerConfig() cfg.VCS = "git" cfg.style = "%(STYLE)s" cfg.tag_prefix = "%(TAG_PREFIX)s" cfg.parentdir_prefix = "%(PARENTDIR_PREFIX)s" cfg.versionfile_source = "%(VERSIONFILE_SOURCE)s" cfg.verbose = False return cfg class NotThisMethod(Exception): """Exception raised if a method is not valid for the current scenario.""" LONG_VERSION_PY: Dict[str, str] = {} HANDLERS: Dict[str, Dict[str, Callable]] = {} def register_vcs_handler(vcs: str, method: str) -> Callable: # decorator """Create decorator to mark a method as the handler of a VCS.""" def decorate(f: Callable) -> Callable: """Store f in HANDLERS[vcs][method].""" if vcs not in HANDLERS: HANDLERS[vcs] = {} HANDLERS[vcs][method] = f return f return decorate def run_command( commands: List[str], args: List[str], cwd: Optional[str] = None, verbose: bool = False, hide_stderr: bool = False, env: Optional[Dict[str, str]] = None, ) -> Tuple[Optional[str], Optional[int]]: """Call the given command(s).""" assert isinstance(commands, list) process = None popen_kwargs: Dict[str, Any] = {} if sys.platform == "win32": # This hides the console window if pythonw.exe is used startupinfo = subprocess.STARTUPINFO() startupinfo.dwFlags |= subprocess.STARTF_USESHOWWINDOW popen_kwargs["startupinfo"] = startupinfo for command in commands: try: dispcmd = str([command] + args) # remember shell=False, so use git.cmd on windows, not just git process = subprocess.Popen([command] + args, cwd=cwd, env=env, stdout=subprocess.PIPE, stderr=(subprocess.PIPE if hide_stderr else None), **popen_kwargs) break except OSError as e: if e.errno == errno.ENOENT: continue if verbose: print("unable to run %%s" %% dispcmd) print(e) return None, None else: if verbose: print("unable to find command, tried %%s" %% (commands,)) return None, None stdout = process.communicate()[0].strip().decode() if process.returncode != 0: if verbose: print("unable to run %%s (error)" %% dispcmd) print("stdout was %%s" %% stdout) return None, process.returncode return stdout, process.returncode def versions_from_parentdir( parentdir_prefix: str, root: str, verbose: bool, ) -> Dict[str, Any]: """Try to determine the version from the parent directory name. Source tarballs conventionally unpack into a directory that includes both the project name and a version string. We will also support searching up two directory levels for an appropriately named parent directory """ rootdirs = [] for _ in range(3): dirname = os.path.basename(root) if dirname.startswith(parentdir_prefix): return {"version": dirname[len(parentdir_prefix):], "full-revisionid": None, "dirty": False, "error": None, "date": None} rootdirs.append(root) root = os.path.dirname(root) # up a level if verbose: print("Tried directories %%s but none started with prefix %%s" %% (str(rootdirs), parentdir_prefix)) raise NotThisMethod("rootdir doesn't start with parentdir_prefix") @register_vcs_handler("git", "get_keywords") def git_get_keywords(versionfile_abs: str) -> Dict[str, str]: """Extract version information from the given file.""" # the code embedded in _version.py can just fetch the value of these # keywords. When used from setup.py, we don't want to import _version.py, # so we do it with a regexp instead. This function is not used from # _version.py. keywords: Dict[str, str] = {} try: with open(versionfile_abs, "r") as fobj: for line in fobj: if line.strip().startswith("git_refnames ="): mo = re.search(r'=\s*"(.*)"', line) if mo: keywords["refnames"] = mo.group(1) if line.strip().startswith("git_full ="): mo = re.search(r'=\s*"(.*)"', line) if mo: keywords["full"] = mo.group(1) if line.strip().startswith("git_date ="): mo = re.search(r'=\s*"(.*)"', line) if mo: keywords["date"] = mo.group(1) except OSError: pass return keywords @register_vcs_handler("git", "keywords") def git_versions_from_keywords( keywords: Dict[str, str], tag_prefix: str, verbose: bool, ) -> Dict[str, Any]: """Get version information from git keywords.""" if "refnames" not in keywords: raise NotThisMethod("Short version file found") date = keywords.get("date") if date is not None: # Use only the last line. Previous lines may contain GPG signature # information. date = date.splitlines()[-1] # git-2.2.0 added "%%cI", which expands to an ISO-8601 -compliant # datestamp. However we prefer "%%ci" (which expands to an "ISO-8601 # -like" string, which we must then edit to make compliant), because # it's been around since git-1.5.3, and it's too difficult to # discover which version we're using, or to work around using an # older one. date = date.strip().replace(" ", "T", 1).replace(" ", "", 1) refnames = keywords["refnames"].strip() if refnames.startswith("$Format"): if verbose: print("keywords are unexpanded, not using") raise NotThisMethod("unexpanded keywords, not a git-archive tarball") refs = {r.strip() for r in refnames.strip("()").split(",")} # starting in git-1.8.3, tags are listed as "tag: foo-1.0" instead of # just "foo-1.0". If we see a "tag: " prefix, prefer those. TAG = "tag: " tags = {r[len(TAG):] for r in refs if r.startswith(TAG)} if not tags: # Either we're using git < 1.8.3, or there really are no tags. We use # a heuristic: assume all version tags have a digit. The old git %%d # expansion behaves like git log --decorate=short and strips out the # refs/heads/ and refs/tags/ prefixes that would let us distinguish # between branches and tags. By ignoring refnames without digits, we # filter out many common branch names like "release" and # "stabilization", as well as "HEAD" and "master". tags = {r for r in refs if re.search(r'\d', r)} if verbose: print("discarding '%%s', no digits" %% ",".join(refs - tags)) if verbose: print("likely tags: %%s" %% ",".join(sorted(tags))) for ref in sorted(tags): # sorting will prefer e.g. "2.0" over "2.0rc1" if ref.startswith(tag_prefix): r = ref[len(tag_prefix):] # Filter out refs that exactly match prefix or that don't start # with a number once the prefix is stripped (mostly a concern # when prefix is '') if not re.match(r'\d', r): continue if verbose: print("picking %%s" %% r) return {"version": r, "full-revisionid": keywords["full"].strip(), "dirty": False, "error": None, "date": date} # no suitable tags, so version is "0+unknown", but full hex is still there if verbose: print("no suitable tags, using unknown + full revision id") return {"version": "0+unknown", "full-revisionid": keywords["full"].strip(), "dirty": False, "error": "no suitable tags", "date": None} @register_vcs_handler("git", "pieces_from_vcs") def git_pieces_from_vcs( tag_prefix: str, root: str, verbose: bool, runner: Callable = run_command ) -> Dict[str, Any]: """Get version from 'git describe' in the root of the source tree. This only gets called if the git-archive 'subst' keywords were *not* expanded, and _version.py hasn't already been rewritten with a short version string, meaning we're inside a checked out source tree. """ GITS = ["git"] if sys.platform == "win32": GITS = ["git.cmd", "git.exe"] # GIT_DIR can interfere with correct operation of Versioneer. # It may be intended to be passed to the Versioneer-versioned project, # but that should not change where we get our version from. env = os.environ.copy() env.pop("GIT_DIR", None) runner = functools.partial(runner, env=env) _, rc = runner(GITS, ["rev-parse", "--git-dir"], cwd=root, hide_stderr=not verbose) if rc != 0: if verbose: print("Directory %%s not under git control" %% root) raise NotThisMethod("'git rev-parse --git-dir' returned error") # if there is a tag matching tag_prefix, this yields TAG-NUM-gHEX[-dirty] # if there isn't one, this yields HEX[-dirty] (no NUM) describe_out, rc = runner(GITS, [ "describe", "--tags", "--dirty", "--always", "--long", "--match", f"{tag_prefix}[[:digit:]]*" ], cwd=root) # --long was added in git-1.5.5 if describe_out is None: raise NotThisMethod("'git describe' failed") describe_out = describe_out.strip() full_out, rc = runner(GITS, ["rev-parse", "HEAD"], cwd=root) if full_out is None: raise NotThisMethod("'git rev-parse' failed") full_out = full_out.strip() pieces: Dict[str, Any] = {} pieces["long"] = full_out pieces["short"] = full_out[:7] # maybe improved later pieces["error"] = None branch_name, rc = runner(GITS, ["rev-parse", "--abbrev-ref", "HEAD"], cwd=root) # --abbrev-ref was added in git-1.6.3 if rc != 0 or branch_name is None: raise NotThisMethod("'git rev-parse --abbrev-ref' returned error") branch_name = branch_name.strip() if branch_name == "HEAD": # If we aren't exactly on a branch, pick a branch which represents # the current commit. If all else fails, we are on a branchless # commit. branches, rc = runner(GITS, ["branch", "--contains"], cwd=root) # --contains was added in git-1.5.4 if rc != 0 or branches is None: raise NotThisMethod("'git branch --contains' returned error") branches = branches.split("\n") # Remove the first line if we're running detached if "(" in branches[0]: branches.pop(0) # Strip off the leading "* " from the list of branches. branches = [branch[2:] for branch in branches] if "master" in branches: branch_name = "master" elif not branches: branch_name = None else: # Pick the first branch that is returned. Good or bad. branch_name = branches[0] pieces["branch"] = branch_name # parse describe_out. It will be like TAG-NUM-gHEX[-dirty] or HEX[-dirty] # TAG might have hyphens. git_describe = describe_out # look for -dirty suffix dirty = git_describe.endswith("-dirty") pieces["dirty"] = dirty if dirty: git_describe = git_describe[:git_describe.rindex("-dirty")] # now we have TAG-NUM-gHEX or HEX if "-" in git_describe: # TAG-NUM-gHEX mo = re.search(r'^(.+)-(\d+)-g([0-9a-f]+)$', git_describe) if not mo: # unparsable. Maybe git-describe is misbehaving? pieces["error"] = ("unable to parse git-describe output: '%%s'" %% describe_out) return pieces # tag full_tag = mo.group(1) if not full_tag.startswith(tag_prefix): if verbose: fmt = "tag '%%s' doesn't start with prefix '%%s'" print(fmt %% (full_tag, tag_prefix)) pieces["error"] = ("tag '%%s' doesn't start with prefix '%%s'" %% (full_tag, tag_prefix)) return pieces pieces["closest-tag"] = full_tag[len(tag_prefix):] # distance: number of commits since tag pieces["distance"] = int(mo.group(2)) # commit: short hex revision ID pieces["short"] = mo.group(3) else: # HEX: no tags pieces["closest-tag"] = None out, rc = runner(GITS, ["rev-list", "HEAD", "--left-right"], cwd=root) pieces["distance"] = len(out.split()) # total number of commits # commit date: see ISO-8601 comment in git_versions_from_keywords() date = runner(GITS, ["show", "-s", "--format=%%ci", "HEAD"], cwd=root)[0].strip() # Use only the last line. Previous lines may contain GPG signature # information. date = date.splitlines()[-1] pieces["date"] = date.strip().replace(" ", "T", 1).replace(" ", "", 1) return pieces def plus_or_dot(pieces: Dict[str, Any]) -> str: """Return a + if we don't already have one, else return a .""" if "+" in pieces.get("closest-tag", ""): return "." return "+" def render_pep440(pieces: Dict[str, Any]) -> str: """Build up version string, with post-release "local version identifier". Our goal: TAG[+DISTANCE.gHEX[.dirty]] . Note that if you get a tagged build and then dirty it, you'll get TAG+0.gHEX.dirty Exceptions: 1: no tags. git_describe was just HEX. 0+untagged.DISTANCE.gHEX[.dirty] """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] if pieces["distance"] or pieces["dirty"]: rendered += plus_or_dot(pieces) rendered += "%%d.g%%s" %% (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" else: # exception #1 rendered = "0+untagged.%%d.g%%s" %% (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" return rendered def render_pep440_branch(pieces: Dict[str, Any]) -> str: """TAG[[.dev0]+DISTANCE.gHEX[.dirty]] . The ".dev0" means not master branch. Note that .dev0 sorts backwards (a feature branch will appear "older" than the master branch). Exceptions: 1: no tags. 0[.dev0]+untagged.DISTANCE.gHEX[.dirty] """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] if pieces["distance"] or pieces["dirty"]: if pieces["branch"] != "master": rendered += ".dev0" rendered += plus_or_dot(pieces) rendered += "%%d.g%%s" %% (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" else: # exception #1 rendered = "0" if pieces["branch"] != "master": rendered += ".dev0" rendered += "+untagged.%%d.g%%s" %% (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" return rendered def pep440_split_post(ver: str) -> Tuple[str, Optional[int]]: """Split pep440 version string at the post-release segment. Returns the release segments before the post-release and the post-release version number (or -1 if no post-release segment is present). """ vc = str.split(ver, ".post") return vc[0], int(vc[1] or 0) if len(vc) == 2 else None def render_pep440_pre(pieces: Dict[str, Any]) -> str: """TAG[.postN.devDISTANCE] -- No -dirty. Exceptions: 1: no tags. 0.post0.devDISTANCE """ if pieces["closest-tag"]: if pieces["distance"]: # update the post release segment tag_version, post_version = pep440_split_post(pieces["closest-tag"]) rendered = tag_version if post_version is not None: rendered += ".post%%d.dev%%d" %% (post_version + 1, pieces["distance"]) else: rendered += ".post0.dev%%d" %% (pieces["distance"]) else: # no commits, use the tag as the version rendered = pieces["closest-tag"] else: # exception #1 rendered = "0.post0.dev%%d" %% pieces["distance"] return rendered def render_pep440_post(pieces: Dict[str, Any]) -> str: """TAG[.postDISTANCE[.dev0]+gHEX] . The ".dev0" means dirty. Note that .dev0 sorts backwards (a dirty tree will appear "older" than the corresponding clean one), but you shouldn't be releasing software with -dirty anyways. Exceptions: 1: no tags. 0.postDISTANCE[.dev0] """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] if pieces["distance"] or pieces["dirty"]: rendered += ".post%%d" %% pieces["distance"] if pieces["dirty"]: rendered += ".dev0" rendered += plus_or_dot(pieces) rendered += "g%%s" %% pieces["short"] else: # exception #1 rendered = "0.post%%d" %% pieces["distance"] if pieces["dirty"]: rendered += ".dev0" rendered += "+g%%s" %% pieces["short"] return rendered def render_pep440_post_branch(pieces: Dict[str, Any]) -> str: """TAG[.postDISTANCE[.dev0]+gHEX[.dirty]] . The ".dev0" means not master branch. Exceptions: 1: no tags. 0.postDISTANCE[.dev0]+gHEX[.dirty] """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] if pieces["distance"] or pieces["dirty"]: rendered += ".post%%d" %% pieces["distance"] if pieces["branch"] != "master": rendered += ".dev0" rendered += plus_or_dot(pieces) rendered += "g%%s" %% pieces["short"] if pieces["dirty"]: rendered += ".dirty" else: # exception #1 rendered = "0.post%%d" %% pieces["distance"] if pieces["branch"] != "master": rendered += ".dev0" rendered += "+g%%s" %% pieces["short"] if pieces["dirty"]: rendered += ".dirty" return rendered def render_pep440_old(pieces: Dict[str, Any]) -> str: """TAG[.postDISTANCE[.dev0]] . The ".dev0" means dirty. Exceptions: 1: no tags. 0.postDISTANCE[.dev0] """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] if pieces["distance"] or pieces["dirty"]: rendered += ".post%%d" %% pieces["distance"] if pieces["dirty"]: rendered += ".dev0" else: # exception #1 rendered = "0.post%%d" %% pieces["distance"] if pieces["dirty"]: rendered += ".dev0" return rendered def render_git_describe(pieces: Dict[str, Any]) -> str: """TAG[-DISTANCE-gHEX][-dirty]. Like 'git describe --tags --dirty --always'. Exceptions: 1: no tags. HEX[-dirty] (note: no 'g' prefix) """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] if pieces["distance"]: rendered += "-%%d-g%%s" %% (pieces["distance"], pieces["short"]) else: # exception #1 rendered = pieces["short"] if pieces["dirty"]: rendered += "-dirty" return rendered def render_git_describe_long(pieces: Dict[str, Any]) -> str: """TAG-DISTANCE-gHEX[-dirty]. Like 'git describe --tags --dirty --always -long'. The distance/hash is unconditional. Exceptions: 1: no tags. HEX[-dirty] (note: no 'g' prefix) """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] rendered += "-%%d-g%%s" %% (pieces["distance"], pieces["short"]) else: # exception #1 rendered = pieces["short"] if pieces["dirty"]: rendered += "-dirty" return rendered def render(pieces: Dict[str, Any], style: str) -> Dict[str, Any]: """Render the given version pieces into the requested style.""" if pieces["error"]: return {"version": "unknown", "full-revisionid": pieces.get("long"), "dirty": None, "error": pieces["error"], "date": None} if not style or style == "default": style = "pep440" # the default if style == "pep440": rendered = render_pep440(pieces) elif style == "pep440-branch": rendered = render_pep440_branch(pieces) elif style == "pep440-pre": rendered = render_pep440_pre(pieces) elif style == "pep440-post": rendered = render_pep440_post(pieces) elif style == "pep440-post-branch": rendered = render_pep440_post_branch(pieces) elif style == "pep440-old": rendered = render_pep440_old(pieces) elif style == "git-describe": rendered = render_git_describe(pieces) elif style == "git-describe-long": rendered = render_git_describe_long(pieces) else: raise ValueError("unknown style '%%s'" %% style) return {"version": rendered, "full-revisionid": pieces["long"], "dirty": pieces["dirty"], "error": None, "date": pieces.get("date")} def get_versions() -> Dict[str, Any]: """Get version information or return default if unable to do so.""" # I am in _version.py, which lives at ROOT/VERSIONFILE_SOURCE. If we have # __file__, we can work backwards from there to the root. Some # py2exe/bbfreeze/non-CPython implementations don't do __file__, in which # case we can only use expanded keywords. cfg = get_config() verbose = cfg.verbose try: return git_versions_from_keywords(get_keywords(), cfg.tag_prefix, verbose) except NotThisMethod: pass try: root = os.path.realpath(__file__) # versionfile_source is the relative path from the top of the source # tree (where the .git directory might live) to this file. Invert # this to find the root from __file__. for _ in cfg.versionfile_source.split('/'): root = os.path.dirname(root) except NameError: return {"version": "0+unknown", "full-revisionid": None, "dirty": None, "error": "unable to find root of source tree", "date": None} try: pieces = git_pieces_from_vcs(cfg.tag_prefix, root, verbose) return render(pieces, cfg.style) except NotThisMethod: pass try: if cfg.parentdir_prefix: return versions_from_parentdir(cfg.parentdir_prefix, root, verbose) except NotThisMethod: pass return {"version": "0+unknown", "full-revisionid": None, "dirty": None, "error": "unable to compute version", "date": None} ''' @register_vcs_handler("git", "get_keywords") def git_get_keywords(versionfile_abs: str) -> Dict[str, str]: """Extract version information from the given file.""" # the code embedded in _version.py can just fetch the value of these # keywords. When used from setup.py, we don't want to import _version.py, # so we do it with a regexp instead. This function is not used from # _version.py. keywords: Dict[str, str] = {} try: with open(versionfile_abs, "r") as fobj: for line in fobj: if line.strip().startswith("git_refnames ="): mo = re.search(r'=\s*"(.*)"', line) if mo: keywords["refnames"] = mo.group(1) if line.strip().startswith("git_full ="): mo = re.search(r'=\s*"(.*)"', line) if mo: keywords["full"] = mo.group(1) if line.strip().startswith("git_date ="): mo = re.search(r'=\s*"(.*)"', line) if mo: keywords["date"] = mo.group(1) except OSError: pass return keywords @register_vcs_handler("git", "keywords") def git_versions_from_keywords( keywords: Dict[str, str], tag_prefix: str, verbose: bool, ) -> Dict[str, Any]: """Get version information from git keywords.""" if "refnames" not in keywords: raise NotThisMethod("Short version file found") date = keywords.get("date") if date is not None: # Use only the last line. Previous lines may contain GPG signature # information. date = date.splitlines()[-1] # git-2.2.0 added "%cI", which expands to an ISO-8601 -compliant # datestamp. However we prefer "%ci" (which expands to an "ISO-8601 # -like" string, which we must then edit to make compliant), because # it's been around since git-1.5.3, and it's too difficult to # discover which version we're using, or to work around using an # older one. date = date.strip().replace(" ", "T", 1).replace(" ", "", 1) refnames = keywords["refnames"].strip() if refnames.startswith("$Format"): if verbose: print("keywords are unexpanded, not using") raise NotThisMethod("unexpanded keywords, not a git-archive tarball") refs = {r.strip() for r in refnames.strip("()").split(",")} # starting in git-1.8.3, tags are listed as "tag: foo-1.0" instead of # just "foo-1.0". If we see a "tag: " prefix, prefer those. TAG = "tag: " tags = {r[len(TAG):] for r in refs if r.startswith(TAG)} if not tags: # Either we're using git < 1.8.3, or there really are no tags. We use # a heuristic: assume all version tags have a digit. The old git %d # expansion behaves like git log --decorate=short and strips out the # refs/heads/ and refs/tags/ prefixes that would let us distinguish # between branches and tags. By ignoring refnames without digits, we # filter out many common branch names like "release" and # "stabilization", as well as "HEAD" and "master". tags = {r for r in refs if re.search(r'\d', r)} if verbose: print("discarding '%s', no digits" % ",".join(refs - tags)) if verbose: print("likely tags: %s" % ",".join(sorted(tags))) for ref in sorted(tags): # sorting will prefer e.g. "2.0" over "2.0rc1" if ref.startswith(tag_prefix): r = ref[len(tag_prefix):] # Filter out refs that exactly match prefix or that don't start # with a number once the prefix is stripped (mostly a concern # when prefix is '') if not re.match(r'\d', r): continue if verbose: print("picking %s" % r) return {"version": r, "full-revisionid": keywords["full"].strip(), "dirty": False, "error": None, "date": date} # no suitable tags, so version is "0+unknown", but full hex is still there if verbose: print("no suitable tags, using unknown + full revision id") return {"version": "0+unknown", "full-revisionid": keywords["full"].strip(), "dirty": False, "error": "no suitable tags", "date": None} @register_vcs_handler("git", "pieces_from_vcs") def git_pieces_from_vcs( tag_prefix: str, root: str, verbose: bool, runner: Callable = run_command ) -> Dict[str, Any]: """Get version from 'git describe' in the root of the source tree. This only gets called if the git-archive 'subst' keywords were *not* expanded, and _version.py hasn't already been rewritten with a short version string, meaning we're inside a checked out source tree. """ GITS = ["git"] if sys.platform == "win32": GITS = ["git.cmd", "git.exe"] # GIT_DIR can interfere with correct operation of Versioneer. # It may be intended to be passed to the Versioneer-versioned project, # but that should not change where we get our version from. env = os.environ.copy() env.pop("GIT_DIR", None) runner = functools.partial(runner, env=env) _, rc = runner(GITS, ["rev-parse", "--git-dir"], cwd=root, hide_stderr=not verbose) if rc != 0: if verbose: print("Directory %s not under git control" % root) raise NotThisMethod("'git rev-parse --git-dir' returned error") # if there is a tag matching tag_prefix, this yields TAG-NUM-gHEX[-dirty] # if there isn't one, this yields HEX[-dirty] (no NUM) describe_out, rc = runner(GITS, [ "describe", "--tags", "--dirty", "--always", "--long", "--match", f"{tag_prefix}[[:digit:]]*" ], cwd=root) # --long was added in git-1.5.5 if describe_out is None: raise NotThisMethod("'git describe' failed") describe_out = describe_out.strip() full_out, rc = runner(GITS, ["rev-parse", "HEAD"], cwd=root) if full_out is None: raise NotThisMethod("'git rev-parse' failed") full_out = full_out.strip() pieces: Dict[str, Any] = {} pieces["long"] = full_out pieces["short"] = full_out[:7] # maybe improved later pieces["error"] = None branch_name, rc = runner(GITS, ["rev-parse", "--abbrev-ref", "HEAD"], cwd=root) # --abbrev-ref was added in git-1.6.3 if rc != 0 or branch_name is None: raise NotThisMethod("'git rev-parse --abbrev-ref' returned error") branch_name = branch_name.strip() if branch_name == "HEAD": # If we aren't exactly on a branch, pick a branch which represents # the current commit. If all else fails, we are on a branchless # commit. branches, rc = runner(GITS, ["branch", "--contains"], cwd=root) # --contains was added in git-1.5.4 if rc != 0 or branches is None: raise NotThisMethod("'git branch --contains' returned error") branches = branches.split("\n") # Remove the first line if we're running detached if "(" in branches[0]: branches.pop(0) # Strip off the leading "* " from the list of branches. branches = [branch[2:] for branch in branches] if "master" in branches: branch_name = "master" elif not branches: branch_name = None else: # Pick the first branch that is returned. Good or bad. branch_name = branches[0] pieces["branch"] = branch_name # parse describe_out. It will be like TAG-NUM-gHEX[-dirty] or HEX[-dirty] # TAG might have hyphens. git_describe = describe_out # look for -dirty suffix dirty = git_describe.endswith("-dirty") pieces["dirty"] = dirty if dirty: git_describe = git_describe[:git_describe.rindex("-dirty")] # now we have TAG-NUM-gHEX or HEX if "-" in git_describe: # TAG-NUM-gHEX mo = re.search(r'^(.+)-(\d+)-g([0-9a-f]+)$', git_describe) if not mo: # unparsable. Maybe git-describe is misbehaving? pieces["error"] = ("unable to parse git-describe output: '%s'" % describe_out) return pieces # tag full_tag = mo.group(1) if not full_tag.startswith(tag_prefix): if verbose: fmt = "tag '%s' doesn't start with prefix '%s'" print(fmt % (full_tag, tag_prefix)) pieces["error"] = ("tag '%s' doesn't start with prefix '%s'" % (full_tag, tag_prefix)) return pieces pieces["closest-tag"] = full_tag[len(tag_prefix):] # distance: number of commits since tag pieces["distance"] = int(mo.group(2)) # commit: short hex revision ID pieces["short"] = mo.group(3) else: # HEX: no tags pieces["closest-tag"] = None out, rc = runner(GITS, ["rev-list", "HEAD", "--left-right"], cwd=root) pieces["distance"] = len(out.split()) # total number of commits # commit date: see ISO-8601 comment in git_versions_from_keywords() date = runner(GITS, ["show", "-s", "--format=%ci", "HEAD"], cwd=root)[0].strip() # Use only the last line. Previous lines may contain GPG signature # information. date = date.splitlines()[-1] pieces["date"] = date.strip().replace(" ", "T", 1).replace(" ", "", 1) return pieces def do_vcs_install(versionfile_source: str, ipy: Optional[str]) -> None: """Git-specific installation logic for Versioneer. For Git, this means creating/changing .gitattributes to mark _version.py for export-subst keyword substitution. """ GITS = ["git"] if sys.platform == "win32": GITS = ["git.cmd", "git.exe"] files = [versionfile_source] if ipy: files.append(ipy) if "VERSIONEER_PEP518" not in globals(): try: my_path = __file__ if my_path.endswith((".pyc", ".pyo")): my_path = os.path.splitext(my_path)[0] + ".py" versioneer_file = os.path.relpath(my_path) except NameError: versioneer_file = "versioneer.py" files.append(versioneer_file) present = False try: with open(".gitattributes", "r") as fobj: for line in fobj: if line.strip().startswith(versionfile_source): if "export-subst" in line.strip().split()[1:]: present = True break except OSError: pass if not present: with open(".gitattributes", "a+") as fobj: fobj.write(f"{versionfile_source} export-subst\n") files.append(".gitattributes") run_command(GITS, ["add", "--"] + files) def versions_from_parentdir( parentdir_prefix: str, root: str, verbose: bool, ) -> Dict[str, Any]: """Try to determine the version from the parent directory name. Source tarballs conventionally unpack into a directory that includes both the project name and a version string. We will also support searching up two directory levels for an appropriately named parent directory """ rootdirs = [] for _ in range(3): dirname = os.path.basename(root) if dirname.startswith(parentdir_prefix): return {"version": dirname[len(parentdir_prefix):], "full-revisionid": None, "dirty": False, "error": None, "date": None} rootdirs.append(root) root = os.path.dirname(root) # up a level if verbose: print("Tried directories %s but none started with prefix %s" % (str(rootdirs), parentdir_prefix)) raise NotThisMethod("rootdir doesn't start with parentdir_prefix") SHORT_VERSION_PY = """ # This file was generated by 'versioneer.py' (0.29) from # revision-control system data, or from the parent directory name of an # unpacked source archive. Distribution tarballs contain a pre-generated copy # of this file. import json version_json = ''' %s ''' # END VERSION_JSON def get_versions(): return json.loads(version_json) """ def versions_from_file(filename: str) -> Dict[str, Any]: """Try to determine the version from _version.py if present.""" try: with open(filename) as f: contents = f.read() except OSError: raise NotThisMethod("unable to read _version.py") mo = re.search(r"version_json = '''\n(.*)''' # END VERSION_JSON", contents, re.M | re.S) if not mo: mo = re.search(r"version_json = '''\r\n(.*)''' # END VERSION_JSON", contents, re.M | re.S) if not mo: raise NotThisMethod("no version_json in _version.py") return json.loads(mo.group(1)) def write_to_version_file(filename: str, versions: Dict[str, Any]) -> None: """Write the given version number to the given _version.py file.""" contents = json.dumps(versions, sort_keys=True, indent=1, separators=(",", ": ")) with open(filename, "w") as f: f.write(SHORT_VERSION_PY % contents) print("set %s to '%s'" % (filename, versions["version"])) def plus_or_dot(pieces: Dict[str, Any]) -> str: """Return a + if we don't already have one, else return a .""" if "+" in pieces.get("closest-tag", ""): return "." return "+" def render_pep440(pieces: Dict[str, Any]) -> str: """Build up version string, with post-release "local version identifier". Our goal: TAG[+DISTANCE.gHEX[.dirty]] . Note that if you get a tagged build and then dirty it, you'll get TAG+0.gHEX.dirty Exceptions: 1: no tags. git_describe was just HEX. 0+untagged.DISTANCE.gHEX[.dirty] """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] if pieces["distance"] or pieces["dirty"]: rendered += plus_or_dot(pieces) rendered += "%d.g%s" % (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" else: # exception #1 rendered = "0+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" return rendered def render_pep440_branch(pieces: Dict[str, Any]) -> str: """TAG[[.dev0]+DISTANCE.gHEX[.dirty]] . The ".dev0" means not master branch. Note that .dev0 sorts backwards (a feature branch will appear "older" than the master branch). Exceptions: 1: no tags. 0[.dev0]+untagged.DISTANCE.gHEX[.dirty] """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] if pieces["distance"] or pieces["dirty"]: if pieces["branch"] != "master": rendered += ".dev0" rendered += plus_or_dot(pieces) rendered += "%d.g%s" % (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" else: # exception #1 rendered = "0" if pieces["branch"] != "master": rendered += ".dev0" rendered += "+untagged.%d.g%s" % (pieces["distance"], pieces["short"]) if pieces["dirty"]: rendered += ".dirty" return rendered def pep440_split_post(ver: str) -> Tuple[str, Optional[int]]: """Split pep440 version string at the post-release segment. Returns the release segments before the post-release and the post-release version number (or -1 if no post-release segment is present). """ vc = str.split(ver, ".post") return vc[0], int(vc[1] or 0) if len(vc) == 2 else None def render_pep440_pre(pieces: Dict[str, Any]) -> str: """TAG[.postN.devDISTANCE] -- No -dirty. Exceptions: 1: no tags. 0.post0.devDISTANCE """ if pieces["closest-tag"]: if pieces["distance"]: # update the post release segment tag_version, post_version = pep440_split_post(pieces["closest-tag"]) rendered = tag_version if post_version is not None: rendered += ".post%d.dev%d" % (post_version + 1, pieces["distance"]) else: rendered += ".post0.dev%d" % (pieces["distance"]) else: # no commits, use the tag as the version rendered = pieces["closest-tag"] else: # exception #1 rendered = "0.post0.dev%d" % pieces["distance"] return rendered def render_pep440_post(pieces: Dict[str, Any]) -> str: """TAG[.postDISTANCE[.dev0]+gHEX] . The ".dev0" means dirty. Note that .dev0 sorts backwards (a dirty tree will appear "older" than the corresponding clean one), but you shouldn't be releasing software with -dirty anyways. Exceptions: 1: no tags. 0.postDISTANCE[.dev0] """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] if pieces["distance"] or pieces["dirty"]: rendered += ".post%d" % pieces["distance"] if pieces["dirty"]: rendered += ".dev0" rendered += plus_or_dot(pieces) rendered += "g%s" % pieces["short"] else: # exception #1 rendered = "0.post%d" % pieces["distance"] if pieces["dirty"]: rendered += ".dev0" rendered += "+g%s" % pieces["short"] return rendered def render_pep440_post_branch(pieces: Dict[str, Any]) -> str: """TAG[.postDISTANCE[.dev0]+gHEX[.dirty]] . The ".dev0" means not master branch. Exceptions: 1: no tags. 0.postDISTANCE[.dev0]+gHEX[.dirty] """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] if pieces["distance"] or pieces["dirty"]: rendered += ".post%d" % pieces["distance"] if pieces["branch"] != "master": rendered += ".dev0" rendered += plus_or_dot(pieces) rendered += "g%s" % pieces["short"] if pieces["dirty"]: rendered += ".dirty" else: # exception #1 rendered = "0.post%d" % pieces["distance"] if pieces["branch"] != "master": rendered += ".dev0" rendered += "+g%s" % pieces["short"] if pieces["dirty"]: rendered += ".dirty" return rendered def render_pep440_old(pieces: Dict[str, Any]) -> str: """TAG[.postDISTANCE[.dev0]] . The ".dev0" means dirty. Exceptions: 1: no tags. 0.postDISTANCE[.dev0] """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] if pieces["distance"] or pieces["dirty"]: rendered += ".post%d" % pieces["distance"] if pieces["dirty"]: rendered += ".dev0" else: # exception #1 rendered = "0.post%d" % pieces["distance"] if pieces["dirty"]: rendered += ".dev0" return rendered def render_git_describe(pieces: Dict[str, Any]) -> str: """TAG[-DISTANCE-gHEX][-dirty]. Like 'git describe --tags --dirty --always'. Exceptions: 1: no tags. HEX[-dirty] (note: no 'g' prefix) """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] if pieces["distance"]: rendered += "-%d-g%s" % (pieces["distance"], pieces["short"]) else: # exception #1 rendered = pieces["short"] if pieces["dirty"]: rendered += "-dirty" return rendered def render_git_describe_long(pieces: Dict[str, Any]) -> str: """TAG-DISTANCE-gHEX[-dirty]. Like 'git describe --tags --dirty --always -long'. The distance/hash is unconditional. Exceptions: 1: no tags. HEX[-dirty] (note: no 'g' prefix) """ if pieces["closest-tag"]: rendered = pieces["closest-tag"] rendered += "-%d-g%s" % (pieces["distance"], pieces["short"]) else: # exception #1 rendered = pieces["short"] if pieces["dirty"]: rendered += "-dirty" return rendered def render(pieces: Dict[str, Any], style: str) -> Dict[str, Any]: """Render the given version pieces into the requested style.""" if pieces["error"]: return {"version": "unknown", "full-revisionid": pieces.get("long"), "dirty": None, "error": pieces["error"], "date": None} if not style or style == "default": style = "pep440" # the default if style == "pep440": rendered = render_pep440(pieces) elif style == "pep440-branch": rendered = render_pep440_branch(pieces) elif style == "pep440-pre": rendered = render_pep440_pre(pieces) elif style == "pep440-post": rendered = render_pep440_post(pieces) elif style == "pep440-post-branch": rendered = render_pep440_post_branch(pieces) elif style == "pep440-old": rendered = render_pep440_old(pieces) elif style == "git-describe": rendered = render_git_describe(pieces) elif style == "git-describe-long": rendered = render_git_describe_long(pieces) else: raise ValueError("unknown style '%s'" % style) return {"version": rendered, "full-revisionid": pieces["long"], "dirty": pieces["dirty"], "error": None, "date": pieces.get("date")} class VersioneerBadRootError(Exception): """The project root directory is unknown or missing key files.""" def get_versions(verbose: bool = False) -> Dict[str, Any]: """Get the project version from whatever source is available. Returns dict with two keys: 'version' and 'full'. """ if "versioneer" in sys.modules: # see the discussion in cmdclass.py:get_cmdclass() del sys.modules["versioneer"] root = get_root() cfg = get_config_from_root(root) assert cfg.VCS is not None, "please set [versioneer]VCS= in setup.cfg" handlers = HANDLERS.get(cfg.VCS) assert handlers, "unrecognized VCS '%s'" % cfg.VCS verbose = verbose or bool(cfg.verbose) # `bool()` used to avoid `None` assert cfg.versionfile_source is not None, \ "please set versioneer.versionfile_source" assert cfg.tag_prefix is not None, "please set versioneer.tag_prefix" versionfile_abs = os.path.join(root, cfg.versionfile_source) # extract version from first of: _version.py, VCS command (e.g. 'git # describe'), parentdir. This is meant to work for developers using a # source checkout, for users of a tarball created by 'setup.py sdist', # and for users of a tarball/zipball created by 'git archive' or github's # download-from-tag feature or the equivalent in other VCSes. get_keywords_f = handlers.get("get_keywords") from_keywords_f = handlers.get("keywords") if get_keywords_f and from_keywords_f: try: keywords = get_keywords_f(versionfile_abs) ver = from_keywords_f(keywords, cfg.tag_prefix, verbose) if verbose: print("got version from expanded keyword %s" % ver) return ver except NotThisMethod: pass try: ver = versions_from_file(versionfile_abs) if verbose: print("got version from file %s %s" % (versionfile_abs, ver)) return ver except NotThisMethod: pass from_vcs_f = handlers.get("pieces_from_vcs") if from_vcs_f: try: pieces = from_vcs_f(cfg.tag_prefix, root, verbose) ver = render(pieces, cfg.style) if verbose: print("got version from VCS %s" % ver) return ver except NotThisMethod: pass try: if cfg.parentdir_prefix: ver = versions_from_parentdir(cfg.parentdir_prefix, root, verbose) if verbose: print("got version from parentdir %s" % ver) return ver except NotThisMethod: pass if verbose: print("unable to compute version") return {"version": "0+unknown", "full-revisionid": None, "dirty": None, "error": "unable to compute version", "date": None} def get_version() -> str: """Get the short version string for this project.""" return get_versions()["version"] def get_cmdclass(cmdclass: Optional[Dict[str, Any]] = None): """Get the custom setuptools subclasses used by Versioneer. If the package uses a different cmdclass (e.g. one from numpy), it should be provide as an argument. """ if "versioneer" in sys.modules: del sys.modules["versioneer"] # this fixes the "python setup.py develop" case (also 'install' and # 'easy_install .'), in which subdependencies of the main project are # built (using setup.py bdist_egg) in the same python process. Assume # a main project A and a dependency B, which use different versions # of Versioneer. A's setup.py imports A's Versioneer, leaving it in # sys.modules by the time B's setup.py is executed, causing B to run # with the wrong versioneer. Setuptools wraps the sub-dep builds in a # sandbox that restores sys.modules to it's pre-build state, so the # parent is protected against the child's "import versioneer". By # removing ourselves from sys.modules here, before the child build # happens, we protect the child from the parent's versioneer too. # Also see https://github.com/python-versioneer/python-versioneer/issues/52 cmds = {} if cmdclass is None else cmdclass.copy() # we add "version" to setuptools from setuptools import Command class cmd_version(Command): description = "report generated version string" user_options: List[Tuple[str, str, str]] = [] boolean_options: List[str] = [] def initialize_options(self) -> None: pass def finalize_options(self) -> None: pass def run(self) -> None: vers = get_versions(verbose=True) print("Version: %s" % vers["version"]) print(" full-revisionid: %s" % vers.get("full-revisionid")) print(" dirty: %s" % vers.get("dirty")) print(" date: %s" % vers.get("date")) if vers["error"]: print(" error: %s" % vers["error"]) cmds["version"] = cmd_version # we override "build_py" in setuptools # # most invocation pathways end up running build_py: # distutils/build -> build_py # distutils/install -> distutils/build ->.. # setuptools/bdist_wheel -> distutils/install ->.. # setuptools/bdist_egg -> distutils/install_lib -> build_py # setuptools/install -> bdist_egg ->.. # setuptools/develop -> ? # pip install: # copies source tree to a tempdir before running egg_info/etc # if .git isn't copied too, 'git describe' will fail # then does setup.py bdist_wheel, or sometimes setup.py install # setup.py egg_info -> ? # pip install -e . and setuptool/editable_wheel will invoke build_py # but the build_py command is not expected to copy any files. # we override different "build_py" commands for both environments if 'build_py' in cmds: _build_py: Any = cmds['build_py'] else: from setuptools.command.build_py import build_py as _build_py class cmd_build_py(_build_py): def run(self) -> None: root = get_root() cfg = get_config_from_root(root) versions = get_versions() _build_py.run(self) if getattr(self, "editable_mode", False): # During editable installs `.py` and data files are # not copied to build_lib return # now locate _version.py in the new build/ directory and replace # it with an updated value if cfg.versionfile_build: target_versionfile = os.path.join(self.build_lib, cfg.versionfile_build) print("UPDATING %s" % target_versionfile) write_to_version_file(target_versionfile, versions) cmds["build_py"] = cmd_build_py if 'build_ext' in cmds: _build_ext: Any = cmds['build_ext'] else: from setuptools.command.build_ext import build_ext as _build_ext class cmd_build_ext(_build_ext): def run(self) -> None: root = get_root() cfg = get_config_from_root(root) versions = get_versions() _build_ext.run(self) if self.inplace: # build_ext --inplace will only build extensions in # build/lib<..> dir with no _version.py to write to. # As in place builds will already have a _version.py # in the module dir, we do not need to write one. return # now locate _version.py in the new build/ directory and replace # it with an updated value if not cfg.versionfile_build: return target_versionfile = os.path.join(self.build_lib, cfg.versionfile_build) if not os.path.exists(target_versionfile): print(f"Warning: {target_versionfile} does not exist, skipping " "version update. This can happen if you are running build_ext " "without first running build_py.") return print("UPDATING %s" % target_versionfile) write_to_version_file(target_versionfile, versions) cmds["build_ext"] = cmd_build_ext if "cx_Freeze" in sys.modules: # cx_freeze enabled? from cx_Freeze.dist import build_exe as _build_exe # type: ignore # nczeczulin reports that py2exe won't like the pep440-style string # as FILEVERSION, but it can be used for PRODUCTVERSION, e.g. # setup(console=[{ # "version": versioneer.get_version().split("+", 1)[0], # FILEVERSION # "product_version": versioneer.get_version(), # ... class cmd_build_exe(_build_exe): def run(self) -> None: root = get_root() cfg = get_config_from_root(root) versions = get_versions() target_versionfile = cfg.versionfile_source print("UPDATING %s" % target_versionfile) write_to_version_file(target_versionfile, versions) _build_exe.run(self) os.unlink(target_versionfile) with open(cfg.versionfile_source, "w") as f: LONG = LONG_VERSION_PY[cfg.VCS] f.write(LONG % {"DOLLAR": "$", "STYLE": cfg.style, "TAG_PREFIX": cfg.tag_prefix, "PARENTDIR_PREFIX": cfg.parentdir_prefix, "VERSIONFILE_SOURCE": cfg.versionfile_source, }) cmds["build_exe"] = cmd_build_exe del cmds["build_py"] if 'py2exe' in sys.modules: # py2exe enabled? try: from py2exe.setuptools_buildexe import py2exe as _py2exe # type: ignore except ImportError: from py2exe.distutils_buildexe import py2exe as _py2exe # type: ignore class cmd_py2exe(_py2exe): def run(self) -> None: root = get_root() cfg = get_config_from_root(root) versions = get_versions() target_versionfile = cfg.versionfile_source print("UPDATING %s" % target_versionfile) write_to_version_file(target_versionfile, versions) _py2exe.run(self) os.unlink(target_versionfile) with open(cfg.versionfile_source, "w") as f: LONG = LONG_VERSION_PY[cfg.VCS] f.write(LONG % {"DOLLAR": "$", "STYLE": cfg.style, "TAG_PREFIX": cfg.tag_prefix, "PARENTDIR_PREFIX": cfg.parentdir_prefix, "VERSIONFILE_SOURCE": cfg.versionfile_source, }) cmds["py2exe"] = cmd_py2exe # sdist farms its file list building out to egg_info if 'egg_info' in cmds: _egg_info: Any = cmds['egg_info'] else: from setuptools.command.egg_info import egg_info as _egg_info class cmd_egg_info(_egg_info): def find_sources(self) -> None: # egg_info.find_sources builds the manifest list and writes it # in one shot super().find_sources() # Modify the filelist and normalize it root = get_root() cfg = get_config_from_root(root) self.filelist.append('versioneer.py') if cfg.versionfile_source: # There are rare cases where versionfile_source might not be # included by default, so we must be explicit self.filelist.append(cfg.versionfile_source) self.filelist.sort() self.filelist.remove_duplicates() # The write method is hidden in the manifest_maker instance that # generated the filelist and was thrown away # We will instead replicate their final normalization (to unicode, # and POSIX-style paths) from setuptools import unicode_utils normalized = [unicode_utils.filesys_decode(f).replace(os.sep, '/') for f in self.filelist.files] manifest_filename = os.path.join(self.egg_info, 'SOURCES.txt') with open(manifest_filename, 'w') as fobj: fobj.write('\n'.join(normalized)) cmds['egg_info'] = cmd_egg_info # we override different "sdist" commands for both environments if 'sdist' in cmds: _sdist: Any = cmds['sdist'] else: from setuptools.command.sdist import sdist as _sdist class cmd_sdist(_sdist): def run(self) -> None: versions = get_versions() self._versioneer_generated_versions = versions # unless we update this, the command will keep using the old # version self.distribution.metadata.version = versions["version"] return _sdist.run(self) def make_release_tree(self, base_dir: str, files: List[str]) -> None: root = get_root() cfg = get_config_from_root(root) _sdist.make_release_tree(self, base_dir, files) # now locate _version.py in the new base_dir directory # (remembering that it may be a hardlink) and replace it with an # updated value target_versionfile = os.path.join(base_dir, cfg.versionfile_source) print("UPDATING %s" % target_versionfile) write_to_version_file(target_versionfile, self._versioneer_generated_versions) cmds["sdist"] = cmd_sdist return cmds CONFIG_ERROR = """ setup.cfg is missing the necessary Versioneer configuration. You need a section like: [versioneer] VCS = git style = pep440 versionfile_source = src/myproject/_version.py versionfile_build = myproject/_version.py tag_prefix = parentdir_prefix = myproject- You will also need to edit your setup.py to use the results: import versioneer setup(version=versioneer.get_version(), cmdclass=versioneer.get_cmdclass(), ...) Please read the docstring in ./versioneer.py for configuration instructions, edit setup.cfg, and re-run the installer or 'python versioneer.py setup'. """ SAMPLE_CONFIG = """ # See the docstring in versioneer.py for instructions. Note that you must # re-run 'versioneer.py setup' after changing this section, and commit the # resulting files. [versioneer] #VCS = git #style = pep440 #versionfile_source = #versionfile_build = #tag_prefix = #parentdir_prefix = """ OLD_SNIPPET = """ from ._version import get_versions __version__ = get_versions()['version'] del get_versions """ INIT_PY_SNIPPET = """ from . import {0} __version__ = {0}.get_versions()['version'] """ def do_setup() -> int: """Do main VCS-independent setup function for installing Versioneer.""" root = get_root() try: cfg = get_config_from_root(root) except (OSError, configparser.NoSectionError, configparser.NoOptionError) as e: if isinstance(e, (OSError, configparser.NoSectionError)): print("Adding sample versioneer config to setup.cfg", file=sys.stderr) with open(os.path.join(root, "setup.cfg"), "a") as f: f.write(SAMPLE_CONFIG) print(CONFIG_ERROR, file=sys.stderr) return 1 print(" creating %s" % cfg.versionfile_source) with open(cfg.versionfile_source, "w") as f: LONG = LONG_VERSION_PY[cfg.VCS] f.write(LONG % {"DOLLAR": "$", "STYLE": cfg.style, "TAG_PREFIX": cfg.tag_prefix, "PARENTDIR_PREFIX": cfg.parentdir_prefix, "VERSIONFILE_SOURCE": cfg.versionfile_source, }) ipy = os.path.join(os.path.dirname(cfg.versionfile_source), "__init__.py") maybe_ipy: Optional[str] = ipy if os.path.exists(ipy): try: with open(ipy, "r") as f: old = f.read() except OSError: old = "" module = os.path.splitext(os.path.basename(cfg.versionfile_source))[0] snippet = INIT_PY_SNIPPET.format(module) if OLD_SNIPPET in old: print(" replacing boilerplate in %s" % ipy) with open(ipy, "w") as f: f.write(old.replace(OLD_SNIPPET, snippet)) elif snippet not in old: print(" appending to %s" % ipy) with open(ipy, "a") as f: f.write(snippet) else: print(" %s unmodified" % ipy) else: print(" %s doesn't exist, ok" % ipy) maybe_ipy = None # Make VCS-specific changes. For git, this means creating/changing # .gitattributes to mark _version.py for export-subst keyword # substitution. do_vcs_install(cfg.versionfile_source, maybe_ipy) return 0 def scan_setup_py() -> int: """Validate the contents of setup.py against Versioneer's expectations.""" found = set() setters = False errors = 0 with open("setup.py", "r") as f: for line in f.readlines(): if "import versioneer" in line: found.add("import") if "versioneer.get_cmdclass()" in line: found.add("cmdclass") if "versioneer.get_version()" in line: found.add("get_version") if "versioneer.VCS" in line: setters = True if "versioneer.versionfile_source" in line: setters = True if len(found) != 3: print("") print("Your setup.py appears to be missing some important items") print("(but I might be wrong). Please make sure it has something") print("roughly like the following:") print("") print(" import versioneer") print(" setup( version=versioneer.get_version(),") print(" cmdclass=versioneer.get_cmdclass(), ...)") print("") errors += 1 if setters: print("You should remove lines like 'versioneer.VCS = ' and") print("'versioneer.versionfile_source = ' . This configuration") print("now lives in setup.cfg, and should be removed from setup.py") print("") errors += 1 return errors def setup_command() -> NoReturn: """Set up Versioneer and exit with appropriate error code.""" errors = do_setup() errors += scan_setup_py() sys.exit(1 if errors else 0) if __name__ == "__main__": cmd = sys.argv[1] if cmd == "setup": setup_command()