diff --git a/.github/workflows/install_test.yml b/.github/workflows/install_test.yml new file mode 100644 index 0000000..68aeabb --- /dev/null +++ b/.github/workflows/install_test.yml @@ -0,0 +1,37 @@ +# .github/workflows/test-install.yml +name: Test PyProject Install + +on: + pull_request: + branches: [main] + +jobs: + test-install: + runs-on: ubuntu-latest + + strategy: + matrix: + python-version: [3.11] + + steps: + - name: Checkout code + uses: actions/checkout@v4 + + - name: Set up Python + uses: actions/setup-python@v5 + with: + python-version: ${{ matrix.python-version }} + + - name: Upgrade pip and build tools + run: | + python -m pip install --upgrade pip + pip install build + + - name: Install package via pip (pyproject.toml) + run: | + pip install uv + uv pip install . --system + + - name: Verify package import + run: | + python -c "import provada" diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..3109027 --- /dev/null +++ b/.gitignore @@ -0,0 +1,166 @@ +# Added +.DS_Store +**results +**tmp_ +**logs + +# Byte-compiled / optimized / DLL files +__pycache__/ +*.py[cod] +*$py.class + +# C extensions +*.so + +# Distribution / packaging +.Python +build/ +develop-eggs/ +dist/ +downloads/ +eggs/ +.eggs/ +lib/ +lib64/ +parts/ +sdist/ +var/ +wheels/ +share/python-wheels/ +*.egg-info/ +.installed.cfg +*.egg +MANIFEST + +# PyInstaller +# Usually these files are written by a python script from a template +# before PyInstaller builds the exe, so as to inject date/other infos into it. +*.manifest +*.spec + +# Installer logs +pip-log.txt +pip-delete-this-directory.txt + +# Unit test / coverage reports +htmlcov/ +.tox/ +.nox/ +.coverage +.coverage.* +.cache +nosetests.xml +coverage.xml +*.cover +*.py,cover +.hypothesis/ +.pytest_cache/ +cover/ + +# Translations +*.mo +*.pot + +# Django stuff: +*.log +local_settings.py +db.sqlite3 +db.sqlite3-journal + +# Flask stuff: +instance/ +.webassets-cache + +# Scrapy stuff: +.scrapy + +# Sphinx documentation +docs/_build/ + +# PyBuilder +.pybuilder/ +target/ + +# Jupyter Notebook +.ipynb_checkpoints + +# IPython +profile_default/ +ipython_config.py + +# pyenv +# For a library or package, you might want to ignore these files since the code is +# intended to run in multiple environments; otherwise, check them in: +# .python-version + +# pipenv +# According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control. +# However, in case of collaboration, if having platform-specific dependencies or dependencies +# having no cross-platform support, pipenv may install dependencies that don't work, or not +# install all needed dependencies. +#Pipfile.lock + +# poetry +# Similar to Pipfile.lock, it is generally recommended to include poetry.lock in version control. +# This is especially recommended for binary packages to ensure reproducibility, and is more +# commonly ignored for libraries. +# https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control +#poetry.lock + +# pdm +# Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control. +#pdm.lock +# pdm stores project-wide configurations in .pdm.toml, but it is recommended to not include it +# in version control. +# https://pdm.fming.dev/#use-with-ide +.pdm.toml + +# PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm +__pypackages__/ + +# Celery stuff +celerybeat-schedule +celerybeat.pid + +# SageMath parsed files +*.sage.py + +# Environments +.env +.venv +env/ +venv/ +ENV/ +env.bak/ +venv.bak/ + +# Spyder project settings +.spyderproject +.spyproject + +# Rope project settings +.ropeproject + +# mkdocs documentation +/site + +# mypy +.mypy_cache/ +.dmypy.json +dmypy.json + +# Pyre type checker +.pyre/ + +# pytype static type analyzer +.pytype/ + +# Cython debug symbols +cython_debug/ + +# PyCharm +# JetBrains specific template is maintained in a separate JetBrains.gitignore that can +# be found at https://github.com/github/gitignore/blob/main/Global/JetBrains.gitignore +# and can be added to the global gitignore or merged into this file. For a more nuclear +# option (not recommended) you can uncomment the following to ignore the entire idea folder. +#.idea/ \ No newline at end of file diff --git a/.gitmodules b/.gitmodules new file mode 100644 index 0000000..9648423 --- /dev/null +++ b/.gitmodules @@ -0,0 +1,3 @@ +[submodule "ProteinMPNN"] + path = ProteinMPNN + url = https://github.com/dauparas/ProteinMPNN.git diff --git a/ProteinMPNN b/ProteinMPNN new file mode 160000 index 0000000..8907e66 --- /dev/null +++ b/ProteinMPNN @@ -0,0 +1 @@ +Subproject commit 8907e6671bfbfc92303b5f79c4b5e6ce47cdef57 diff --git a/README.md b/README.md index b63350d..639a556 100644 --- a/README.md +++ b/README.md @@ -29,52 +29,54 @@ The fitness score combines multiple objectives. A key component is a lightweight ## Installation -### 1. Prerequisites - -Before installing, please ensure your system meets the following requirements: - -* **Python 3.11+**: This package requires Python version 3.11 or newer. You can verify your version by running: - ```bash - python3 --version - ``` - Make sure that the `python3` command used to create the virtual environment in the next step points to a compatible version. - -* **ProteinMPNN**: This package relies on a local installation of ProteinMPNN for structure-based sequence design. Please follow the official [ProteinMPNN installation guide](https://github.com/dauparas/ProteinMPNN) to set it up first. - - **Crucially**, after installing ProteinMPNN, you must **update the `MPNN_SCRIPT` path in `provada/paths.py`** to point to your local `protein_mpnn_run.py` script. - -### 2. Package Installation - -We strongly recommend installing ProVADA in a clean, dedicated virtual environment. - -The following commands will clone the repository, set up a virtual environment, and install the `provada` package with all its required Python libraries. +Follow the instructions below to install ProVADA. +### 1. Clone the repository ```bash # 1. Clone this repository from GitHub git clone https://github.com/SUwonglab/provada.git cd provada +``` -# 2. Create and activate a virtual environment using a compatible Python version -# (The following commands create a 'venv' folder in your project directory) +### 2. Create and activate a virtual environment +```bash +conda create -n provada-env python=3.11 -y +conda activate provada-env +pip install uv +uv pip install . +``` -# On macOS / Linux: -python3 -m venv venv -source venv/bin/activate -# On Windows: -# python -m venv venv -# venv\Scripts\activate +### 3. ProteinMPNN Set up +ProVADA uses ProteinMPNN as a local dependency for structure-based sequence design. +Run the command below to populate the ProteinMPNN submodule with the required source code. -# 3. Install the provada package and its dependencies -# This command reads the pyproject.toml file and installs everything needed. -pip install . +```bash +git submodule update --init --recursive ``` - ## Usage +We provide an example script to run ProVADA on the example Renin protein described in the manuscript. + +```bash +python run_provada.py \ + --input_pdb_path 'inputs/renin/renin_af3.pdb' \ + --input_sequence_path 'inputs/renin/example_seq_renin.txt' \ + --classifier_weights 'inputs/renin/logreg_model_weights.pkl' \ + --fixed_positions_files 'inputs/renin/interface_positions.txt' 'inputs/renin/conserved_positions.txt' \ + --force_design_residues 'C' \ + --output_dir './results/test_hard_fix' \ + --trajectory_file 'test_fix_300iter_2.csv' \ + --save_trajectory \ + --greedy +``` + +### Example + + ### A Note on Using Your Own Proteins The ProVADA workflow relies on two key utility scripts to prepare PDB structures for ProteinMPNN: `provada/utils/pdb_to_mpnn_jsonl.py` and `provada/utils/define_design_constraints.py`. diff --git a/inputs/README.md b/inputs/README.md new file mode 100644 index 0000000..b93e13f --- /dev/null +++ b/inputs/README.md @@ -0,0 +1,3 @@ +# Example Inputs + +This directory contains example input files for the ProVADA pipeline. \ No newline at end of file diff --git a/inputs/renin/conserved_positions.txt b/inputs/renin/conserved_positions.txt new file mode 100644 index 0000000..c923319 --- /dev/null +++ b/inputs/renin/conserved_positions.txt @@ -0,0 +1,6 @@ +27 +29 +69 +129 +316 +319 diff --git a/inputs/renin/example_seq_renin.txt b/inputs/renin/example_seq_renin.txt new file mode 100644 index 0000000..575b009 --- /dev/null +++ b/inputs/renin/example_seq_renin.txt @@ -0,0 +1 @@ +LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR \ No newline at end of file diff --git a/inputs/renin/interface_positions.txt b/inputs/renin/interface_positions.txt new file mode 100644 index 0000000..70fcb8d --- /dev/null +++ b/inputs/renin/interface_positions.txt @@ -0,0 +1,92 @@ +15 +16 +17 +18 +19 +20 +35 +36 +37 +38 +39 +40 +41 +42 +43 +45 +61 +79 +80 +81 +82 +83 +84 +85 +86 +87 +88 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +126 +127 +128 +129 +131 +132 +134 +135 +136 +137 +138 +200 +202 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +251 +252 +253 +254 +286 +288 +289 +293 +294 +295 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +312 +313 +314 +315 +316 +317 +318 \ No newline at end of file diff --git a/inputs/renin/logreg_model_weights.pkl b/inputs/renin/logreg_model_weights.pkl new file mode 100644 index 0000000..f9c42b9 Binary files /dev/null and b/inputs/renin/logreg_model_weights.pkl differ diff --git a/inputs/renin/renin_af3.pdb b/inputs/renin/renin_af3.pdb new file mode 100644 index 0000000..6bddbaa --- /dev/null +++ b/inputs/renin/renin_af3.pdb @@ -0,0 +1,2623 @@ +ATOM 1 N LEU A 1 7.664 24.304 15.163 1.00 58.27 A N +ATOM 2 CA LEU A 1 7.938 23.467 13.989 1.00 61.81 A C +ATOM 3 C LEU A 1 9.003 24.103 13.113 1.00 63.89 A C +ATOM 4 O LEU A 1 8.778 25.157 12.510 1.00 60.58 A O +ATOM 5 CB LEU A 1 6.662 23.253 13.163 1.00 59.46 A C +ATOM 6 CG LEU A 1 6.803 22.460 11.862 1.00 56.12 A C +ATOM 7 CD1 LEU A 1 7.274 21.034 12.184 1.00 53.03 A C +ATOM 8 CD2 LEU A 1 5.463 22.416 11.149 1.00 52.81 A C +ATOM 9 N THR A 2 10.160 23.474 13.068 1.00 62.68 A N +ATOM 10 CA THR A 2 11.257 23.971 12.263 1.00 65.94 A C +ATOM 11 C THR A 2 11.416 23.076 11.039 1.00 66.92 A C +ATOM 12 O THR A 2 11.640 21.870 11.165 1.00 63.44 A O +ATOM 13 CB THR A 2 12.568 23.974 13.053 1.00 60.28 A C +ATOM 14 CG2 THR A 2 13.707 24.515 12.201 1.00 53.88 A C +ATOM 15 OG1 THR A 2 12.426 24.801 14.218 1.00 54.75 A O +ATOM 16 N LEU A 3 11.277 23.667 9.855 1.00 74.94 A N +ATOM 17 CA LEU A 3 11.407 22.907 8.623 1.00 77.68 A C +ATOM 18 C LEU A 3 12.725 23.176 7.917 1.00 79.01 A C +ATOM 19 O LEU A 3 13.284 24.275 8.013 1.00 72.77 A O +ATOM 20 CB LEU A 3 10.250 23.237 7.681 1.00 71.16 A C +ATOM 21 CG LEU A 3 8.853 22.868 8.178 1.00 65.76 A C +ATOM 22 CD1 LEU A 3 7.810 23.356 7.170 1.00 62.93 A C +ATOM 23 CD2 LEU A 3 8.749 21.360 8.347 1.00 63.02 A C +ATOM 24 N GLY A 4 13.211 22.162 7.213 1.00 82.44 A N +ATOM 25 CA GLY A 4 14.443 22.296 6.475 1.00 84.59 A C +ATOM 26 C GLY A 4 14.118 22.424 5.001 1.00 86.14 A C +ATOM 27 O GLY A 4 13.105 23.019 4.642 1.00 80.15 A O +ATOM 28 N ASN A 5 14.951 21.852 4.154 1.00 82.81 A N +ATOM 29 CA ASN A 5 14.706 21.913 2.721 1.00 85.98 A C +ATOM 30 C ASN A 5 14.927 20.558 2.063 1.00 87.35 A C +ATOM 31 O ASN A 5 15.223 20.484 0.870 1.00 81.14 A O +ATOM 32 CB ASN A 5 15.610 22.965 2.068 1.00 76.59 A C +ATOM 33 CG ASN A 5 17.085 22.702 2.323 1.00 66.84 A C +ATOM 34 ND2 ASN A 5 17.917 23.683 2.002 1.00 58.63 A N +ATOM 35 OD1 ASN A 5 17.474 21.632 2.791 1.00 56.88 A O +ATOM 36 N THR A 6 14.781 19.498 2.841 1.00 84.15 A N +ATOM 37 CA THR A 6 14.997 18.148 2.337 1.00 87.41 A C +ATOM 38 C THR A 6 13.735 17.409 1.918 1.00 89.83 A C +ATOM 39 O THR A 6 12.702 17.470 2.583 1.00 87.24 A O +ATOM 40 CB THR A 6 15.721 17.286 3.395 1.00 80.30 A C +ATOM 41 CG2 THR A 6 15.903 15.856 2.898 1.00 71.62 A C +ATOM 42 OG1 THR A 6 16.995 17.849 3.682 1.00 72.33 A O +ATOM 43 N THR A 7 13.832 16.730 0.779 1.00 90.85 A N +ATOM 44 CA THR A 7 12.759 15.870 0.292 1.00 91.83 A C +ATOM 45 C THR A 7 13.498 14.586 -0.033 1.00 92.14 A C +ATOM 46 O THR A 7 14.634 14.612 -0.527 1.00 88.78 A O +ATOM 47 CB THR A 7 12.069 16.407 -0.990 1.00 88.58 A C +ATOM 48 CG2 THR A 7 11.387 17.733 -0.704 1.00 78.38 A C +ATOM 49 OG1 THR A 7 13.039 16.571 -2.029 1.00 78.68 A O +ATOM 50 N SER A 8 12.885 13.457 0.275 1.00 94.38 A N +ATOM 51 CA SER A 8 13.510 12.169 0.029 1.00 94.89 A C +ATOM 52 C SER A 8 12.515 11.232 -0.637 1.00 95.83 A C +ATOM 53 O SER A 8 11.362 11.157 -0.225 1.00 94.47 A O +ATOM 54 CB SER A 8 13.986 11.562 1.348 1.00 92.20 A C +ATOM 55 OG SER A 8 14.543 10.272 1.138 1.00 82.87 A O +ATOM 56 N SER A 9 12.962 10.526 -1.662 1.00 94.80 A N +ATOM 57 CA SER A 9 12.071 9.594 -2.347 1.00 95.34 A C +ATOM 58 C SER A 9 12.472 8.148 -2.101 1.00 95.92 A C +ATOM 59 O SER A 9 13.657 7.834 -1.943 1.00 93.71 A O +ATOM 60 CB SER A 9 12.055 9.878 -3.854 1.00 92.51 A C +ATOM 61 OG SER A 9 13.315 9.623 -4.428 1.00 80.94 A O +ATOM 62 N VAL A 10 11.475 7.284 -2.063 1.00 96.76 A N +ATOM 63 CA VAL A 10 11.683 5.862 -1.868 1.00 96.88 A C +ATOM 64 C VAL A 10 11.030 5.171 -3.057 1.00 97.12 A C +ATOM 65 O VAL A 10 9.841 5.356 -3.312 1.00 96.24 A O +ATOM 66 CB VAL A 10 11.018 5.347 -0.572 1.00 96.07 A C +ATOM 67 CG1 VAL A 10 11.265 3.854 -0.417 1.00 93.15 A C +ATOM 68 CG2 VAL A 10 11.576 6.107 0.628 1.00 93.63 A C +ATOM 69 N ILE A 11 11.813 4.393 -3.799 1.00 96.24 A N +ATOM 70 CA ILE A 11 11.287 3.664 -4.949 1.00 95.90 A C +ATOM 71 C ILE A 11 10.543 2.427 -4.469 1.00 96.07 A C +ATOM 72 O ILE A 11 11.004 1.726 -3.571 1.00 94.52 A O +ATOM 73 CB ILE A 11 12.437 3.234 -5.891 1.00 94.28 A C +ATOM 74 CG1 ILE A 11 13.192 4.470 -6.386 1.00 87.16 A C +ATOM 75 CG2 ILE A 11 11.889 2.434 -7.060 1.00 84.45 A C +ATOM 76 CD1 ILE A 11 12.336 5.486 -7.097 1.00 74.46 A C +ATOM 77 N LEU A 12 9.403 2.164 -5.074 1.00 96.04 A N +ATOM 78 CA LEU A 12 8.596 1.020 -4.693 1.00 96.06 A C +ATOM 79 C LEU A 12 8.489 -0.021 -5.798 1.00 95.56 A C +ATOM 80 O LEU A 12 8.549 0.298 -6.985 1.00 94.31 A O +ATOM 81 CB LEU A 12 7.174 1.465 -4.320 1.00 96.13 A C +ATOM 82 CG LEU A 12 7.043 2.561 -3.261 1.00 95.92 A C +ATOM 83 CD1 LEU A 12 5.563 2.921 -3.091 1.00 95.08 A C +ATOM 84 CD2 LEU A 12 7.635 2.096 -1.942 1.00 94.60 A C +ATOM 85 N THR A 13 8.321 -1.275 -5.386 1.00 95.00 A N +ATOM 86 CA THR A 13 8.136 -2.384 -6.305 1.00 94.67 A C +ATOM 87 C THR A 13 6.645 -2.709 -6.282 1.00 94.64 A C +ATOM 88 O THR A 13 6.039 -2.753 -5.214 1.00 93.61 A O +ATOM 89 CB THR A 13 8.929 -3.623 -5.849 1.00 94.11 A C +ATOM 90 CG2 THR A 13 8.610 -4.817 -6.750 1.00 90.89 A C +ATOM 91 OG1 THR A 13 10.325 -3.344 -5.913 1.00 91.44 A O +ATOM 92 N ASN A 14 6.073 -2.913 -7.455 1.00 93.81 A N +ATOM 93 CA ASN A 14 4.658 -3.245 -7.563 1.00 93.65 A C +ATOM 94 C ASN A 14 4.528 -4.729 -7.883 1.00 92.80 A C +ATOM 95 O ASN A 14 4.966 -5.182 -8.936 1.00 91.12 A O +ATOM 96 CB ASN A 14 4.015 -2.418 -8.679 1.00 93.36 A C +ATOM 97 CG ASN A 14 2.577 -2.829 -8.977 1.00 93.49 A C +ATOM 98 ND2 ASN A 14 1.968 -2.164 -9.943 1.00 89.90 A N +ATOM 99 OD1 ASN A 14 2.021 -3.732 -8.358 1.00 90.14 A O +ATOM 100 N TYR A 15 3.939 -5.484 -6.953 1.00 92.55 A N +ATOM 101 CA TYR A 15 3.713 -6.899 -7.164 1.00 92.28 A C +ATOM 102 C TYR A 15 2.243 -7.141 -7.485 1.00 91.92 A C +ATOM 103 O TYR A 15 1.383 -7.077 -6.604 1.00 90.48 A O +ATOM 104 CB TYR A 15 4.107 -7.701 -5.927 1.00 91.67 A C +ATOM 105 CG TYR A 15 3.873 -9.186 -6.095 1.00 90.96 A C +ATOM 106 CD1 TYR A 15 4.663 -9.943 -6.960 1.00 89.49 A C +ATOM 107 CD2 TYR A 15 2.843 -9.833 -5.413 1.00 89.72 A C +ATOM 108 CE1 TYR A 15 4.434 -11.307 -7.142 1.00 88.42 A C +ATOM 109 CE2 TYR A 15 2.608 -11.196 -5.594 1.00 88.77 A C +ATOM 110 CZ TYR A 15 3.402 -11.924 -6.460 1.00 88.77 A C +ATOM 111 OH TYR A 15 3.168 -13.263 -6.643 1.00 87.31 A O +ATOM 112 N MET A 16 1.972 -7.420 -8.752 1.00 91.49 A N +ATOM 113 CA MET A 16 0.630 -7.751 -9.223 1.00 91.64 A C +ATOM 114 C MET A 16 -0.481 -6.775 -8.837 1.00 92.74 A C +ATOM 115 O MET A 16 -1.623 -7.171 -8.640 1.00 91.30 A O +ATOM 116 CB MET A 16 0.260 -9.160 -8.741 1.00 89.87 A C +ATOM 117 CG MET A 16 1.253 -10.242 -9.136 1.00 86.49 A C +ATOM 118 SD MET A 16 1.482 -10.355 -10.915 1.00 78.40 A S +ATOM 119 CE MET A 16 -0.064 -11.105 -11.409 1.00 69.26 A C +ATOM 120 N ASP A 17 -0.130 -5.492 -8.740 1.00 92.30 A N +ATOM 121 CA ASP A 17 -1.103 -4.456 -8.386 1.00 93.45 A C +ATOM 122 C ASP A 17 -1.770 -4.679 -7.030 1.00 94.06 A C +ATOM 123 O ASP A 17 -2.832 -4.120 -6.758 1.00 92.90 A O +ATOM 124 CB ASP A 17 -2.202 -4.344 -9.465 1.00 93.25 A C +ATOM 125 CG ASP A 17 -1.767 -3.524 -10.668 1.00 92.51 A C +ATOM 126 OD1 ASP A 17 -0.751 -2.819 -10.587 1.00 90.47 A O +ATOM 127 OD2 ASP A 17 -2.468 -3.584 -11.693 1.00 90.26 A O1- +ATOM 128 N THR A 18 -1.147 -5.481 -6.172 1.00 92.58 A N +ATOM 129 CA THR A 18 -1.721 -5.736 -4.856 1.00 92.54 A C +ATOM 130 C THR A 18 -0.754 -5.441 -3.708 1.00 92.81 A C +ATOM 131 O THR A 18 -1.186 -5.133 -2.601 1.00 91.25 A O +ATOM 132 CB THR A 18 -2.195 -7.200 -4.705 1.00 91.06 A C +ATOM 133 CG2 THR A 18 -3.297 -7.503 -5.710 1.00 84.06 A C +ATOM 134 OG1 THR A 18 -1.093 -8.087 -4.911 1.00 84.56 A O +ATOM 135 N GLN A 19 0.536 -5.535 -3.972 1.00 94.68 A N +ATOM 136 CA GLN A 19 1.532 -5.278 -2.938 1.00 94.64 A C +ATOM 137 C GLN A 19 2.564 -4.286 -3.451 1.00 94.70 A C +ATOM 138 O GLN A 19 3.256 -4.553 -4.432 1.00 93.69 A O +ATOM 139 CB GLN A 19 2.218 -6.584 -2.530 1.00 93.74 A C +ATOM 140 CG GLN A 19 1.283 -7.597 -1.884 1.00 92.27 A C +ATOM 141 CD GLN A 19 1.961 -8.931 -1.623 1.00 93.06 A C +ATOM 142 NE2 GLN A 19 1.255 -10.019 -1.891 1.00 86.22 A N +ATOM 143 OE1 GLN A 19 3.112 -8.981 -1.178 1.00 87.55 A O +ATOM 144 N TYR A 20 2.659 -3.145 -2.787 1.00 94.87 A N +ATOM 145 CA TYR A 20 3.603 -2.106 -3.155 1.00 95.69 A C +ATOM 146 C TYR A 20 4.566 -1.968 -1.982 1.00 95.82 A C +ATOM 147 O TYR A 20 4.157 -1.596 -0.880 1.00 95.25 A O +ATOM 148 CB TYR A 20 2.887 -0.778 -3.397 1.00 95.58 A C +ATOM 149 CG TYR A 20 2.031 -0.767 -4.648 1.00 95.85 A C +ATOM 150 CD1 TYR A 20 2.517 -0.235 -5.843 1.00 94.99 A C +ATOM 151 CD2 TYR A 20 0.745 -1.303 -4.642 1.00 94.99 A C +ATOM 152 CE1 TYR A 20 1.746 -0.235 -6.993 1.00 94.22 A C +ATOM 153 CE2 TYR A 20 -0.034 -1.314 -5.795 1.00 94.64 A C +ATOM 154 CZ TYR A 20 0.471 -0.778 -6.970 1.00 95.28 A C +ATOM 155 OH TYR A 20 -0.294 -0.786 -8.113 1.00 94.68 A O +ATOM 156 N TYR A 21 5.823 -2.280 -2.208 1.00 95.78 A N +ATOM 157 CA TYR A 21 6.793 -2.206 -1.120 1.00 95.84 A C +ATOM 158 C TYR A 21 8.120 -1.582 -1.520 1.00 96.09 A C +ATOM 159 O TYR A 21 8.532 -1.639 -2.668 1.00 95.41 A O +ATOM 160 CB TYR A 21 7.045 -3.600 -0.542 1.00 95.15 A C +ATOM 161 CG TYR A 21 7.477 -4.629 -1.571 1.00 94.84 A C +ATOM 162 CD1 TYR A 21 6.527 -5.405 -2.245 1.00 93.03 A C +ATOM 163 CD2 TYR A 21 8.819 -4.834 -1.866 1.00 92.78 A C +ATOM 164 CE1 TYR A 21 6.909 -6.344 -3.195 1.00 91.61 A C +ATOM 165 CE2 TYR A 21 9.212 -5.772 -2.823 1.00 91.99 A C +ATOM 166 CZ TYR A 21 8.262 -6.529 -3.484 1.00 92.43 A C +ATOM 167 OH TYR A 21 8.647 -7.453 -4.415 1.00 90.49 A O +ATOM 168 N GLY A 22 8.779 -1.000 -0.525 1.00 96.85 A N +ATOM 169 CA GLY A 22 10.064 -0.371 -0.734 1.00 97.02 A C +ATOM 170 C GLY A 22 11.066 -1.038 0.181 1.00 97.50 A C +ATOM 171 O GLY A 22 10.745 -2.005 0.865 1.00 97.10 A O +ATOM 172 N GLU A 23 12.281 -0.524 0.203 1.00 96.85 A N +ATOM 173 CA GLU A 23 13.316 -1.105 1.039 1.00 97.15 A C +ATOM 174 C GLU A 23 13.768 -0.145 2.134 1.00 97.57 A C +ATOM 175 O GLU A 23 13.878 1.061 1.908 1.00 96.48 A O +ATOM 176 CB GLU A 23 14.518 -1.485 0.169 1.00 95.49 A C +ATOM 177 CG GLU A 23 15.712 -2.039 0.930 1.00 85.91 A C +ATOM 178 CD GLU A 23 16.872 -2.408 0.011 1.00 83.59 A C +ATOM 179 OE1 GLU A 23 16.694 -3.320 -0.820 1.00 78.08 A O +ATOM 180 OE2 GLU A 23 17.928 -1.765 0.110 1.00 76.63 A O1- +ATOM 181 N ILE A 24 14.007 -0.684 3.329 1.00 97.72 A N +ATOM 182 CA ILE A 24 14.516 0.109 4.438 1.00 97.96 A C +ATOM 183 C ILE A 24 15.673 -0.677 5.045 1.00 98.11 A C +ATOM 184 O ILE A 24 15.788 -1.886 4.834 1.00 97.78 A O +ATOM 185 CB ILE A 24 13.463 0.363 5.550 1.00 97.25 A C +ATOM 186 CG1 ILE A 24 13.028 -0.960 6.196 1.00 94.77 A C +ATOM 187 CG2 ILE A 24 12.279 1.124 4.977 1.00 93.24 A C +ATOM 188 CD1 ILE A 24 12.198 -0.781 7.455 1.00 94.55 A C +ATOM 189 N GLY A 25 16.516 0.010 5.789 1.00 98.00 A N +ATOM 190 CA GLY A 25 17.631 -0.651 6.437 1.00 97.93 A C +ATOM 191 C GLY A 25 17.454 -0.494 7.936 1.00 98.24 A C +ATOM 192 O GLY A 25 17.001 0.550 8.405 1.00 97.63 A O +ATOM 193 N ILE A 26 17.787 -1.528 8.686 1.00 98.34 A N +ATOM 194 CA ILE A 26 17.684 -1.472 10.142 1.00 98.41 A C +ATOM 195 C ILE A 26 18.985 -1.967 10.753 1.00 98.57 A C +ATOM 196 O ILE A 26 19.486 -3.026 10.378 1.00 98.01 A O +ATOM 197 CB ILE A 26 16.526 -2.359 10.676 1.00 98.26 A C +ATOM 198 CG1 ILE A 26 15.210 -1.952 10.021 1.00 97.17 A C +ATOM 199 CG2 ILE A 26 16.434 -2.210 12.195 1.00 97.45 A C +ATOM 200 CD1 ILE A 26 14.015 -2.769 10.486 1.00 96.10 A C +ATOM 201 N GLY A 27 19.531 -1.203 11.698 1.00 98.14 A N +ATOM 202 CA GLY A 27 20.744 -1.610 12.374 1.00 98.00 A C +ATOM 203 C GLY A 27 22.051 -1.130 11.770 1.00 98.15 A C +ATOM 204 O GLY A 27 22.076 -0.427 10.762 1.00 97.02 A O +ATOM 205 N THR A 28 23.146 -1.529 12.429 1.00 97.77 A N +ATOM 206 CA THR A 28 24.482 -1.143 11.996 1.00 97.52 A C +ATOM 207 C THR A 28 25.376 -2.374 12.005 1.00 97.72 A C +ATOM 208 O THR A 28 25.679 -2.912 13.077 1.00 96.41 A O +ATOM 209 CB THR A 28 25.084 -0.091 12.954 1.00 96.44 A C +ATOM 210 CG2 THR A 28 26.418 0.405 12.407 1.00 91.99 A C +ATOM 211 OG1 THR A 28 24.183 1.002 13.097 1.00 92.69 A O +ATOM 212 N PRO A 29 25.803 -2.863 10.846 1.00 97.32 A N +ATOM 213 CA PRO A 29 25.472 -2.355 9.511 1.00 97.47 A C +ATOM 214 C PRO A 29 23.999 -2.610 9.180 1.00 97.88 A C +ATOM 215 O PRO A 29 23.366 -3.457 9.816 1.00 97.16 A O +ATOM 216 CB PRO A 29 26.418 -3.131 8.600 1.00 96.44 A C +ATOM 217 CG PRO A 29 26.539 -4.448 9.299 1.00 94.52 A C +ATOM 218 CD PRO A 29 26.693 -4.033 10.745 1.00 96.46 A C +ATOM 219 N PRO A 30 23.449 -1.899 8.209 1.00 97.62 A N +ATOM 220 CA PRO A 30 22.036 -2.042 7.832 1.00 97.61 A C +ATOM 221 C PRO A 30 21.636 -3.425 7.349 1.00 97.95 A C +ATOM 222 O PRO A 30 22.325 -4.040 6.539 1.00 97.30 A O +ATOM 223 CB PRO A 30 21.862 -0.991 6.738 1.00 96.48 A C +ATOM 224 CG PRO A 30 22.914 0.030 7.055 1.00 92.86 A C +ATOM 225 CD PRO A 30 24.094 -0.823 7.435 1.00 96.15 A C +ATOM 226 N GLN A 31 20.527 -3.913 7.882 1.00 98.12 A N +ATOM 227 CA GLN A 31 19.953 -5.181 7.459 1.00 98.20 A C +ATOM 228 C GLN A 31 18.747 -4.706 6.650 1.00 98.36 A C +ATOM 229 O GLN A 31 17.915 -3.957 7.162 1.00 97.87 A O +ATOM 230 CB GLN A 31 19.516 -6.008 8.678 1.00 98.00 A C +ATOM 231 CG GLN A 31 20.689 -6.535 9.496 1.00 97.12 A C +ATOM 232 CD GLN A 31 20.264 -7.259 10.763 1.00 97.64 A C +ATOM 233 NE2 GLN A 31 20.899 -6.911 11.880 1.00 90.70 A N +ATOM 234 OE1 GLN A 31 19.385 -8.120 10.734 1.00 91.88 A O +ATOM 235 N THR A 32 18.669 -5.085 5.388 1.00 98.29 A N +ATOM 236 CA THR A 32 17.595 -4.611 4.523 1.00 98.04 A C +ATOM 237 C THR A 32 16.314 -5.446 4.550 1.00 98.07 A C +ATOM 238 O THR A 32 16.356 -6.671 4.652 1.00 96.76 A O +ATOM 239 CB THR A 32 18.068 -4.506 3.066 1.00 96.72 A C +ATOM 240 CG2 THR A 32 19.242 -3.558 2.958 1.00 81.89 A C +ATOM 241 OG1 THR A 32 18.460 -5.799 2.598 1.00 85.11 A O +ATOM 242 N PHE A 33 15.177 -4.751 4.453 1.00 98.15 A N +ATOM 243 CA PHE A 33 13.864 -5.387 4.493 1.00 98.02 A C +ATOM 244 C PHE A 33 12.932 -4.753 3.478 1.00 97.89 A C +ATOM 245 O PHE A 33 12.999 -3.556 3.220 1.00 97.14 A O +ATOM 246 CB PHE A 33 13.241 -5.239 5.881 1.00 98.14 A C +ATOM 247 CG PHE A 33 14.014 -5.920 6.968 1.00 98.42 A C +ATOM 248 CD1 PHE A 33 13.792 -7.260 7.263 1.00 97.97 A C +ATOM 249 CD2 PHE A 33 15.007 -5.233 7.664 1.00 97.92 A C +ATOM 250 CE1 PHE A 33 14.545 -7.911 8.235 1.00 97.56 A C +ATOM 251 CE2 PHE A 33 15.773 -5.875 8.634 1.00 97.62 A C +ATOM 252 CZ PHE A 33 15.543 -7.218 8.919 1.00 97.88 A C +ATOM 253 N LYS A 34 12.059 -5.566 2.910 1.00 97.56 A N +ATOM 254 CA LYS A 34 11.063 -5.083 1.976 1.00 97.30 A C +ATOM 255 C LYS A 34 9.858 -4.761 2.850 1.00 97.16 A C +ATOM 256 O LYS A 34 9.387 -5.614 3.602 1.00 96.09 A O +ATOM 257 CB LYS A 34 10.688 -6.180 0.975 1.00 96.77 A C +ATOM 258 CG LYS A 34 11.842 -6.609 0.081 1.00 95.05 A C +ATOM 259 CD LYS A 34 11.440 -7.801 -0.778 1.00 92.87 A C +ATOM 260 CE LYS A 34 12.596 -8.264 -1.642 1.00 87.80 A C +ATOM 261 NZ LYS A 34 12.233 -9.475 -2.432 1.00 81.62 A N1+ +ATOM 262 N VAL A 35 9.345 -3.530 2.772 1.00 96.60 A N +ATOM 263 CA VAL A 35 8.222 -3.137 3.621 1.00 96.50 A C +ATOM 264 C VAL A 35 7.129 -2.374 2.887 1.00 96.14 A C +ATOM 265 O VAL A 35 7.390 -1.656 1.923 1.00 95.57 A O +ATOM 266 CB VAL A 35 8.691 -2.260 4.801 1.00 96.27 A C +ATOM 267 CG1 VAL A 35 9.660 -3.039 5.682 1.00 94.75 A C +ATOM 268 CG2 VAL A 35 9.357 -0.986 4.279 1.00 94.64 A C +ATOM 269 N VAL A 36 5.909 -2.545 3.373 1.00 96.81 A N +ATOM 270 CA VAL A 36 4.762 -1.828 2.826 1.00 96.75 A C +ATOM 271 C VAL A 36 4.627 -0.576 3.689 1.00 96.83 A C +ATOM 272 O VAL A 36 4.628 -0.662 4.915 1.00 96.39 A O +ATOM 273 CB VAL A 36 3.467 -2.657 2.946 1.00 96.10 A C +ATOM 274 CG1 VAL A 36 2.256 -1.789 2.593 1.00 94.04 A C +ATOM 275 CG2 VAL A 36 3.537 -3.861 2.028 1.00 94.37 A C +ATOM 276 N PHE A 37 4.524 0.590 3.042 1.00 96.62 A N +ATOM 277 CA PHE A 37 4.339 1.835 3.778 1.00 96.91 A C +ATOM 278 C PHE A 37 2.827 2.005 3.884 1.00 96.79 A C +ATOM 279 O PHE A 37 2.148 2.243 2.886 1.00 95.94 A O +ATOM 280 CB PHE A 37 5.009 2.995 3.045 1.00 96.94 A C +ATOM 281 CG PHE A 37 6.516 2.904 3.041 1.00 97.20 A C +ATOM 282 CD1 PHE A 37 7.182 2.123 2.099 1.00 96.45 A C +ATOM 283 CD2 PHE A 37 7.266 3.550 4.015 1.00 96.29 A C +ATOM 284 CE1 PHE A 37 8.568 1.989 2.133 1.00 95.74 A C +ATOM 285 CE2 PHE A 37 8.652 3.423 4.047 1.00 95.85 A C +ATOM 286 CZ PHE A 37 9.305 2.645 3.109 1.00 96.36 A C +ATOM 287 N ASP A 38 2.331 1.846 5.101 1.00 96.60 A N +ATOM 288 CA ASP A 38 0.901 1.759 5.370 1.00 96.69 A C +ATOM 289 C ASP A 38 0.264 2.882 6.185 1.00 96.91 A C +ATOM 290 O ASP A 38 0.485 2.996 7.388 1.00 96.33 A O +ATOM 291 CB ASP A 38 0.694 0.415 6.071 1.00 95.89 A C +ATOM 292 CG ASP A 38 -0.701 0.209 6.593 1.00 95.21 A C +ATOM 293 OD1 ASP A 38 -1.662 0.647 5.918 1.00 91.91 A O +ATOM 294 OD2 ASP A 38 -0.846 -0.432 7.655 1.00 92.34 A O1- +ATOM 295 N THR A 39 -0.572 3.690 5.536 1.00 95.78 A N +ATOM 296 CA THR A 39 -1.254 4.784 6.223 1.00 95.60 A C +ATOM 297 C THR A 39 -2.416 4.269 7.066 1.00 94.98 A C +ATOM 298 O THR A 39 -3.033 5.030 7.805 1.00 93.42 A O +ATOM 299 CB THR A 39 -1.784 5.837 5.232 1.00 95.53 A C +ATOM 300 CG2 THR A 39 -0.625 6.564 4.563 1.00 94.20 A C +ATOM 301 OG1 THR A 39 -2.594 5.205 4.236 1.00 94.06 A O +ATOM 302 N GLY A 40 -2.710 2.979 6.944 1.00 95.61 A N +ATOM 303 CA GLY A 40 -3.791 2.391 7.711 1.00 94.72 A C +ATOM 304 C GLY A 40 -3.379 1.908 9.098 1.00 94.67 A C +ATOM 305 O GLY A 40 -4.203 1.413 9.857 1.00 92.54 A O +ATOM 306 N SER A 41 -2.103 2.054 9.431 1.00 94.83 A N +ATOM 307 CA SER A 41 -1.591 1.655 10.741 1.00 94.91 A C +ATOM 308 C SER A 41 -0.421 2.570 11.094 1.00 95.35 A C +ATOM 309 O SER A 41 0.017 3.374 10.268 1.00 94.98 A O +ATOM 310 CB SER A 41 -1.137 0.187 10.731 1.00 94.31 A C +ATOM 311 OG SER A 41 0.031 0.005 9.959 1.00 92.55 A O +ATOM 312 N SER A 42 0.087 2.443 12.321 1.00 95.38 A N +ATOM 313 CA SER A 42 1.148 3.341 12.769 1.00 95.61 A C +ATOM 314 C SER A 42 2.405 2.714 13.371 1.00 96.15 A C +ATOM 315 O SER A 42 3.300 3.434 13.816 1.00 95.28 A O +ATOM 316 CB SER A 42 0.557 4.340 13.768 1.00 94.95 A C +ATOM 317 OG SER A 42 -0.617 4.931 13.237 1.00 92.39 A O +ATOM 318 N ASN A 43 2.482 1.385 13.375 1.00 96.36 A N +ATOM 319 CA ASN A 43 3.654 0.711 13.926 1.00 96.36 A C +ATOM 320 C ASN A 43 4.584 0.189 12.838 1.00 96.57 A C +ATOM 321 O ASN A 43 4.147 -0.113 11.722 1.00 95.86 A O +ATOM 322 CB ASN A 43 3.237 -0.466 14.811 1.00 96.03 A C +ATOM 323 CG ASN A 43 2.543 -0.036 16.082 1.00 95.78 A C +ATOM 324 ND2 ASN A 43 3.273 -0.021 17.181 1.00 91.59 A N +ATOM 325 OD1 ASN A 43 1.347 0.271 16.069 1.00 90.32 A O +ATOM 326 N VAL A 44 5.863 0.076 13.184 1.00 96.59 A N +ATOM 327 CA VAL A 44 6.856 -0.472 12.274 1.00 96.95 A C +ATOM 328 C VAL A 44 7.211 -1.855 12.806 1.00 97.11 A C +ATOM 329 O VAL A 44 7.383 -2.024 14.013 1.00 96.59 A O +ATOM 330 CB VAL A 44 8.151 0.378 12.264 1.00 96.77 A C +ATOM 331 CG1 VAL A 44 9.208 -0.291 11.386 1.00 95.51 A C +ATOM 332 CG2 VAL A 44 7.852 1.780 11.764 1.00 95.64 A C +ATOM 333 N TRP A 45 7.307 -2.836 11.921 1.00 97.47 A N +ATOM 334 CA TRP A 45 7.709 -4.177 12.335 1.00 97.30 A C +ATOM 335 C TRP A 45 8.333 -4.963 11.200 1.00 97.60 A C +ATOM 336 O TRP A 45 8.040 -4.723 10.024 1.00 97.43 A O +ATOM 337 CB TRP A 45 6.526 -4.973 12.915 1.00 96.91 A C +ATOM 338 CG TRP A 45 5.446 -5.355 11.933 1.00 97.03 A C +ATOM 339 CD1 TRP A 45 4.278 -4.692 11.709 1.00 96.19 A C +ATOM 340 CD2 TRP A 45 5.419 -6.511 11.064 1.00 96.91 A C +ATOM 341 CE2 TRP A 45 4.198 -6.469 10.344 1.00 96.77 A C +ATOM 342 CE3 TRP A 45 6.305 -7.571 10.830 1.00 96.66 A C +ATOM 343 NE1 TRP A 45 3.525 -5.353 10.761 1.00 96.00 A N +ATOM 344 CZ2 TRP A 45 3.847 -7.455 9.405 1.00 96.29 A C +ATOM 345 CZ3 TRP A 45 5.959 -8.550 9.892 1.00 96.12 A C +ATOM 346 CH2 TRP A 45 4.739 -8.478 9.191 1.00 95.78 A C +ATOM 347 N VAL A 46 9.188 -5.901 11.581 1.00 97.46 A N +ATOM 348 CA VAL A 46 9.841 -6.799 10.635 1.00 97.63 A C +ATOM 349 C VAL A 46 9.977 -8.150 11.339 1.00 97.77 A C +ATOM 350 O VAL A 46 9.936 -8.213 12.574 1.00 97.40 A O +ATOM 351 CB VAL A 46 11.254 -6.306 10.220 1.00 97.07 A C +ATOM 352 CG1 VAL A 46 11.148 -5.037 9.385 1.00 94.87 A C +ATOM 353 CG2 VAL A 46 12.129 -6.082 11.448 1.00 94.94 A C +ATOM 354 N PRO A 47 10.120 -9.240 10.589 1.00 97.87 A N +ATOM 355 CA PRO A 47 10.262 -10.558 11.210 1.00 97.90 A C +ATOM 356 C PRO A 47 11.558 -10.604 12.016 1.00 98.11 A C +ATOM 357 O PRO A 47 12.550 -9.981 11.644 1.00 97.78 A O +ATOM 358 CB PRO A 47 10.303 -11.507 10.008 1.00 97.40 A C +ATOM 359 CG PRO A 47 9.559 -10.759 8.944 1.00 95.85 A C +ATOM 360 CD PRO A 47 10.043 -9.342 9.129 1.00 97.46 A C +ATOM 361 N SER A 48 11.541 -11.337 13.125 1.00 97.79 A N +ATOM 362 CA SER A 48 12.697 -11.452 14.003 1.00 97.87 A C +ATOM 363 C SER A 48 13.454 -12.769 13.853 1.00 98.06 A C +ATOM 364 O SER A 48 12.868 -13.803 13.537 1.00 97.30 A O +ATOM 365 CB SER A 48 12.240 -11.317 15.454 1.00 97.47 A C +ATOM 366 OG SER A 48 13.319 -11.541 16.359 1.00 96.59 A O +ATOM 367 N SER A 49 14.745 -12.713 14.100 1.00 97.94 A N +ATOM 368 CA SER A 49 15.572 -13.915 14.043 1.00 97.69 A C +ATOM 369 C SER A 49 15.133 -14.848 15.168 1.00 97.67 A C +ATOM 370 O SER A 49 15.442 -16.039 15.150 1.00 96.26 A O +ATOM 371 CB SER A 49 17.049 -13.556 14.228 1.00 96.76 A C +ATOM 372 OG SER A 49 17.274 -12.979 15.507 1.00 89.97 A O +ATOM 373 N LYS A 50 14.400 -14.298 16.141 1.00 97.99 A N +ATOM 374 CA LYS A 50 13.902 -15.084 17.264 1.00 97.79 A C +ATOM 375 C LYS A 50 12.580 -15.779 16.950 1.00 97.71 A C +ATOM 376 O LYS A 50 12.020 -16.494 17.782 1.00 95.98 A O +ATOM 377 CB LYS A 50 13.736 -14.184 18.494 1.00 97.10 A C +ATOM 378 CG LYS A 50 15.049 -13.595 18.993 1.00 94.27 A C +ATOM 379 CD LYS A 50 14.845 -12.665 20.177 1.00 87.03 A C +ATOM 380 CE LYS A 50 16.170 -12.118 20.678 1.00 82.36 A C +ATOM 381 NZ LYS A 50 16.925 -11.384 19.625 1.00 71.88 A N1+ +ATOM 382 N CYS A 51 12.081 -15.581 15.741 1.00 95.74 A N +ATOM 383 CA CYS A 51 10.841 -16.223 15.306 1.00 95.86 A C +ATOM 384 C CYS A 51 11.136 -17.697 15.041 1.00 96.04 A C +ATOM 385 O CYS A 51 12.052 -18.022 14.285 1.00 93.12 A O +ATOM 386 CB CYS A 51 10.328 -15.563 14.026 1.00 94.59 A C +ATOM 387 SG CYS A 51 8.810 -16.295 13.344 1.00 93.87 A S +ATOM 388 N SER A 52 10.369 -18.579 15.666 1.00 94.97 A N +ATOM 389 CA SER A 52 10.553 -20.011 15.467 1.00 94.10 A C +ATOM 390 C SER A 52 10.416 -20.356 13.992 1.00 94.66 A C +ATOM 391 O SER A 52 9.511 -19.864 13.313 1.00 92.61 A O +ATOM 392 CB SER A 52 9.513 -20.802 16.262 1.00 92.03 A C +ATOM 393 OG SER A 52 9.535 -22.171 15.880 1.00 86.19 A O +ATOM 394 N ARG A 53 11.290 -21.208 13.511 1.00 94.31 A N +ATOM 395 CA ARG A 53 11.231 -21.605 12.104 1.00 93.17 A C +ATOM 396 C ARG A 53 10.044 -22.531 11.820 1.00 93.90 A C +ATOM 397 O ARG A 53 9.831 -22.933 10.676 1.00 90.23 A O +ATOM 398 CB ARG A 53 12.545 -22.269 11.693 1.00 89.83 A C +ATOM 399 CG ARG A 53 13.770 -21.378 11.923 1.00 84.65 A C +ATOM 400 CD ARG A 53 13.652 -20.045 11.170 1.00 80.00 A C +ATOM 401 NE ARG A 53 14.868 -19.238 11.294 1.00 80.19 A N +ATOM 402 CZ ARG A 53 15.153 -18.445 12.324 1.00 78.21 A C +ATOM 403 NH1 ARG A 53 14.305 -18.330 13.335 1.00 68.05 A N1+ +ATOM 404 NH2 ARG A 53 16.297 -17.767 12.351 1.00 72.59 A N +ATOM 405 N LEU A 54 9.284 -22.853 12.867 1.00 95.07 A N +ATOM 406 CA LEU A 54 8.085 -23.653 12.668 1.00 94.89 A C +ATOM 407 C LEU A 54 7.050 -22.763 11.984 1.00 95.51 A C +ATOM 408 O LEU A 54 6.076 -23.247 11.413 1.00 92.91 A O +ATOM 409 CB LEU A 54 7.539 -24.163 14.010 1.00 93.28 A C +ATOM 410 CG LEU A 54 8.362 -25.295 14.646 1.00 85.55 A C +ATOM 411 CD1 LEU A 54 7.755 -25.674 15.988 1.00 78.71 A C +ATOM 412 CD2 LEU A 54 8.397 -26.495 13.715 1.00 79.24 A C +ATOM 413 N TYR A 55 7.291 -21.453 12.037 1.00 94.51 A N +ATOM 414 CA TYR A 55 6.446 -20.495 11.335 1.00 95.08 A C +ATOM 415 C TYR A 55 7.081 -20.410 9.946 1.00 95.33 A C +ATOM 416 O TYR A 55 8.110 -19.760 9.761 1.00 93.29 A O +ATOM 417 CB TYR A 55 6.494 -19.117 12.004 1.00 94.30 A C +ATOM 418 CG TYR A 55 5.624 -18.997 13.228 1.00 94.90 A C +ATOM 419 CD1 TYR A 55 4.243 -18.860 13.118 1.00 92.93 A C +ATOM 420 CD2 TYR A 55 6.173 -19.027 14.506 1.00 93.06 A C +ATOM 421 CE1 TYR A 55 3.430 -18.753 14.238 1.00 91.96 A C +ATOM 422 CE2 TYR A 55 5.375 -18.918 15.638 1.00 92.63 A C +ATOM 423 CZ TYR A 55 3.999 -18.786 15.496 1.00 93.22 A C +ATOM 424 OH TYR A 55 3.197 -18.686 16.617 1.00 91.39 A O +ATOM 425 N THR A 56 6.461 -21.090 8.993 1.00 95.45 A N +ATOM 426 CA THR A 56 6.995 -21.123 7.634 1.00 95.04 A C +ATOM 427 C THR A 56 7.250 -19.732 7.059 1.00 95.56 A C +ATOM 428 O THR A 56 8.210 -19.521 6.315 1.00 93.50 A O +ATOM 429 CB THR A 56 6.035 -21.888 6.691 1.00 93.12 A C +ATOM 430 CG2 THR A 56 6.692 -22.125 5.343 1.00 82.70 A C +ATOM 431 OG1 THR A 56 5.712 -23.156 7.284 1.00 83.71 A O +ATOM 432 N ALA A 57 6.407 -18.774 7.423 1.00 94.53 A N +ATOM 433 CA ALA A 57 6.585 -17.405 6.947 1.00 94.68 A C +ATOM 434 C ALA A 57 7.942 -16.843 7.381 1.00 95.57 A C +ATOM 435 O ALA A 57 8.545 -16.049 6.667 1.00 93.80 A O +ATOM 436 CB ALA A 57 5.456 -16.517 7.455 1.00 92.98 A C +ATOM 437 N CYS A 58 8.421 -17.270 8.549 1.00 95.56 A N +ATOM 438 CA CYS A 58 9.701 -16.800 9.044 1.00 95.88 A C +ATOM 439 C CYS A 58 10.884 -17.507 8.374 1.00 95.72 A C +ATOM 440 O CYS A 58 12.033 -17.090 8.526 1.00 93.28 A O +ATOM 441 CB CYS A 58 9.779 -16.954 10.565 1.00 94.99 A C +ATOM 442 SG CYS A 58 8.773 -15.721 11.441 1.00 93.38 A S +ATOM 443 N VAL A 59 10.588 -18.557 7.638 1.00 96.81 A N +ATOM 444 CA VAL A 59 11.631 -19.274 6.912 1.00 96.26 A C +ATOM 445 C VAL A 59 11.822 -18.605 5.553 1.00 96.01 A C +ATOM 446 O VAL A 59 12.925 -18.587 5.006 1.00 93.69 A O +ATOM 447 CB VAL A 59 11.244 -20.756 6.694 1.00 95.19 A C +ATOM 448 CG1 VAL A 59 12.267 -21.449 5.785 1.00 90.19 A C +ATOM 449 CG2 VAL A 59 11.154 -21.470 8.030 1.00 91.32 A C +ATOM 450 N TYR A 60 10.737 -18.041 5.033 1.00 96.85 A N +ATOM 451 CA TYR A 60 10.779 -17.422 3.713 1.00 96.35 A C +ATOM 452 C TYR A 60 10.876 -15.898 3.652 1.00 96.54 A C +ATOM 453 O TYR A 60 10.782 -15.316 2.574 1.00 95.14 A O +ATOM 454 CB TYR A 60 9.578 -17.898 2.895 1.00 94.96 A C +ATOM 455 CG TYR A 60 9.736 -19.325 2.423 1.00 87.59 A C +ATOM 456 CD1 TYR A 60 10.367 -19.603 1.212 1.00 81.88 A C +ATOM 457 CD2 TYR A 60 9.318 -20.394 3.212 1.00 82.17 A C +ATOM 458 CE1 TYR A 60 10.573 -20.916 0.792 1.00 75.89 A C +ATOM 459 CE2 TYR A 60 9.525 -21.713 2.795 1.00 75.68 A C +ATOM 460 CZ TYR A 60 10.155 -21.968 1.588 1.00 74.26 A C +ATOM 461 OH TYR A 60 10.368 -23.257 1.177 1.00 68.68 A O +ATOM 462 N HIS A 61 11.091 -15.271 4.806 1.00 95.92 A N +ATOM 463 CA HIS A 61 11.246 -13.822 4.842 1.00 96.46 A C +ATOM 464 C HIS A 61 12.548 -13.438 5.532 1.00 96.99 A C +ATOM 465 O HIS A 61 13.117 -14.221 6.288 1.00 95.56 A O +ATOM 466 CB HIS A 61 10.071 -13.158 5.562 1.00 95.62 A C +ATOM 467 CG HIS A 61 8.819 -13.110 4.742 1.00 95.98 A C +ATOM 468 CD2 HIS A 61 8.405 -12.230 3.805 1.00 87.73 A C +ATOM 469 ND1 HIS A 61 7.837 -14.075 4.817 1.00 86.53 A N +ATOM 470 CE1 HIS A 61 6.877 -13.791 3.960 1.00 88.85 A C +ATOM 471 NE2 HIS A 61 7.192 -12.674 3.333 1.00 90.97 A N +ATOM 472 N LYS A 62 13.014 -12.226 5.257 1.00 97.43 A N +ATOM 473 CA LYS A 62 14.233 -11.715 5.868 1.00 97.69 A C +ATOM 474 C LYS A 62 13.967 -11.479 7.353 1.00 98.08 A C +ATOM 475 O LYS A 62 12.942 -10.911 7.725 1.00 97.20 A O +ATOM 476 CB LYS A 62 14.635 -10.394 5.190 1.00 96.45 A C +ATOM 477 CG LYS A 62 15.925 -9.773 5.701 1.00 89.58 A C +ATOM 478 CD LYS A 62 17.150 -10.583 5.303 1.00 84.95 A C +ATOM 479 CE LYS A 62 18.441 -9.844 5.651 1.00 80.61 A C +ATOM 480 NZ LYS A 62 18.562 -8.550 4.921 1.00 70.66 A N1+ +ATOM 481 N LEU A 63 14.897 -11.917 8.202 1.00 97.56 A N +ATOM 482 CA LEU A 63 14.747 -11.770 9.646 1.00 97.77 A C +ATOM 483 C LEU A 63 15.754 -10.780 10.227 1.00 97.98 A C +ATOM 484 O LEU A 63 16.917 -10.765 9.827 1.00 97.06 A O +ATOM 485 CB LEU A 63 14.934 -13.123 10.337 1.00 97.03 A C +ATOM 486 CG LEU A 63 14.153 -14.310 9.752 1.00 96.29 A C +ATOM 487 CD1 LEU A 63 14.472 -15.571 10.553 1.00 94.80 A C +ATOM 488 CD2 LEU A 63 12.660 -14.017 9.780 1.00 94.63 A C +ATOM 489 N PHE A 64 15.299 -9.962 11.170 1.00 97.94 A N +ATOM 490 CA PHE A 64 16.179 -9.001 11.818 1.00 98.16 A C +ATOM 491 C PHE A 64 16.915 -9.696 12.954 1.00 98.19 A C +ATOM 492 O PHE A 64 16.298 -10.326 13.814 1.00 97.78 A O +ATOM 493 CB PHE A 64 15.389 -7.822 12.390 1.00 98.08 A C +ATOM 494 CG PHE A 64 16.231 -6.877 13.203 1.00 98.25 A C +ATOM 495 CD1 PHE A 64 17.187 -6.077 12.588 1.00 97.80 A C +ATOM 496 CD2 PHE A 64 16.108 -6.821 14.586 1.00 97.86 A C +ATOM 497 CE1 PHE A 64 17.999 -5.228 13.337 1.00 97.48 A C +ATOM 498 CE2 PHE A 64 16.917 -5.969 15.345 1.00 97.39 A C +ATOM 499 CZ PHE A 64 17.862 -5.178 14.716 1.00 97.66 A C +ATOM 500 N ASP A 65 18.232 -9.576 12.960 1.00 98.25 A N +ATOM 501 CA ASP A 65 19.052 -10.189 14.001 1.00 98.24 A C +ATOM 502 C ASP A 65 19.732 -9.088 14.799 1.00 98.36 A C +ATOM 503 O ASP A 65 20.721 -8.501 14.355 1.00 97.42 A O +ATOM 504 CB ASP A 65 20.096 -11.119 13.375 1.00 97.60 A C +ATOM 505 CG ASP A 65 20.763 -12.013 14.407 1.00 96.70 A C +ATOM 506 OD1 ASP A 65 20.870 -11.607 15.583 1.00 93.24 A O +ATOM 507 OD2 ASP A 65 21.182 -13.130 14.034 1.00 92.40 A O1- +ATOM 508 N ALA A 66 19.215 -8.824 15.994 1.00 97.80 A N +ATOM 509 CA ALA A 66 19.753 -7.785 16.864 1.00 97.83 A C +ATOM 510 C ALA A 66 21.210 -8.019 17.250 1.00 97.95 A C +ATOM 511 O ALA A 66 21.951 -7.062 17.488 1.00 96.73 A O +ATOM 512 CB ALA A 66 18.896 -7.670 18.124 1.00 96.69 A C +ATOM 513 N SER A 67 21.614 -9.269 17.310 1.00 97.84 A N +ATOM 514 CA SER A 67 22.990 -9.590 17.683 1.00 97.52 A C +ATOM 515 C SER A 67 24.007 -9.128 16.643 1.00 97.87 A C +ATOM 516 O SER A 67 25.194 -9.048 16.925 1.00 96.07 A O +ATOM 517 CB SER A 67 23.152 -11.094 17.929 1.00 96.34 A C +ATOM 518 OG SER A 67 23.032 -11.828 16.728 1.00 86.89 A O +ATOM 519 N ASP A 68 23.518 -8.820 15.444 1.00 97.93 A N +ATOM 520 CA ASP A 68 24.401 -8.357 14.388 1.00 97.77 A C +ATOM 521 C ASP A 68 24.392 -6.837 14.237 1.00 97.97 A C +ATOM 522 O ASP A 68 24.989 -6.304 13.300 1.00 96.05 A O +ATOM 523 CB ASP A 68 24.015 -8.993 13.046 1.00 96.96 A C +ATOM 524 CG ASP A 68 24.345 -10.473 12.985 1.00 93.89 A C +ATOM 525 OD1 ASP A 68 25.359 -10.886 13.582 1.00 88.37 A O +ATOM 526 OD2 ASP A 68 23.597 -11.216 12.319 1.00 88.45 A O1- +ATOM 527 N SER A 69 23.722 -6.148 15.153 1.00 97.32 A N +ATOM 528 CA SER A 69 23.648 -4.688 15.091 1.00 97.62 A C +ATOM 529 C SER A 69 24.274 -4.025 16.304 1.00 97.88 A C +ATOM 530 O SER A 69 23.870 -4.274 17.437 1.00 96.56 A O +ATOM 531 CB SER A 69 22.190 -4.236 14.972 1.00 96.95 A C +ATOM 532 OG SER A 69 22.117 -2.824 15.007 1.00 95.67 A O +ATOM 533 N SER A 70 25.256 -3.165 16.065 1.00 98.01 A N +ATOM 534 CA SER A 70 25.938 -2.457 17.136 1.00 97.86 A C +ATOM 535 C SER A 70 25.115 -1.294 17.704 1.00 98.08 A C +ATOM 536 O SER A 70 25.417 -0.803 18.788 1.00 96.67 A O +ATOM 537 CB SER A 70 27.287 -1.927 16.640 1.00 97.15 A C +ATOM 538 OG SER A 70 27.119 -1.016 15.572 1.00 94.09 A O +ATOM 539 N SER A 71 24.087 -0.867 16.979 1.00 97.86 A N +ATOM 540 CA SER A 71 23.255 0.248 17.418 1.00 97.74 A C +ATOM 541 C SER A 71 21.936 -0.200 18.049 1.00 97.98 A C +ATOM 542 O SER A 71 21.123 0.638 18.449 1.00 96.71 A O +ATOM 543 CB SER A 71 22.981 1.186 16.240 1.00 96.85 A C +ATOM 544 OG SER A 71 22.538 0.474 15.109 1.00 95.71 A O +ATOM 545 N TYR A 72 21.727 -1.495 18.146 1.00 97.91 A N +ATOM 546 CA TYR A 72 20.525 -2.055 18.748 1.00 97.95 A C +ATOM 547 C TYR A 72 20.377 -1.701 20.226 1.00 97.94 A C +ATOM 548 O TYR A 72 21.350 -1.706 20.978 1.00 97.14 A O +ATOM 549 CB TYR A 72 20.545 -3.578 18.593 1.00 97.45 A C +ATOM 550 CG TYR A 72 19.623 -4.322 19.523 1.00 96.99 A C +ATOM 551 CD1 TYR A 72 18.237 -4.330 19.334 1.00 95.51 A C +ATOM 552 CD2 TYR A 72 20.129 -5.046 20.612 1.00 96.09 A C +ATOM 553 CE1 TYR A 72 17.392 -5.028 20.187 1.00 95.11 A C +ATOM 554 CE2 TYR A 72 19.296 -5.739 21.473 1.00 95.33 A C +ATOM 555 CZ TYR A 72 17.927 -5.736 21.263 1.00 95.31 A C +ATOM 556 OH TYR A 72 17.103 -6.433 22.103 1.00 93.27 A O +ATOM 557 N LYS A 73 19.145 -1.396 20.635 1.00 98.11 A N +ATOM 558 CA LYS A 73 18.831 -1.080 22.023 1.00 97.99 A C +ATOM 559 C LYS A 73 17.652 -1.953 22.432 1.00 97.98 A C +ATOM 560 O LYS A 73 16.597 -1.927 21.799 1.00 96.21 A O +ATOM 561 CB LYS A 73 18.446 0.398 22.173 1.00 96.77 A C +ATOM 562 CG LYS A 73 19.570 1.380 21.869 1.00 85.25 A C +ATOM 563 CD LYS A 73 20.687 1.317 22.912 1.00 79.18 A C +ATOM 564 CE LYS A 73 21.741 2.383 22.634 1.00 70.71 A C +ATOM 565 NZ LYS A 73 22.826 2.375 23.656 1.00 60.47 A N1+ +ATOM 566 N HIS A 74 17.831 -2.739 23.471 1.00 97.19 A N +ATOM 567 CA HIS A 74 16.794 -3.627 23.965 1.00 96.95 A C +ATOM 568 C HIS A 74 15.607 -2.925 24.621 1.00 97.04 A C +ATOM 569 O HIS A 74 15.761 -1.882 25.258 1.00 95.43 A O +ATOM 570 CB HIS A 74 17.414 -4.621 24.963 1.00 95.25 A C +ATOM 571 CG HIS A 74 16.412 -5.476 25.687 1.00 92.80 A C +ATOM 572 CD2 HIS A 74 15.902 -6.689 25.391 1.00 82.36 A C +ATOM 573 ND1 HIS A 74 15.823 -5.090 26.868 1.00 82.04 A N +ATOM 574 CE1 HIS A 74 14.988 -6.032 27.275 1.00 85.23 A C +ATOM 575 NE2 HIS A 74 15.027 -7.014 26.390 1.00 86.35 A N +ATOM 576 N ASN A 75 14.423 -3.490 24.444 1.00 97.13 A N +ATOM 577 CA ASN A 75 13.215 -2.992 25.103 1.00 96.88 A C +ATOM 578 C ASN A 75 12.475 -4.214 25.630 1.00 96.99 A C +ATOM 579 O ASN A 75 12.387 -4.415 26.832 1.00 92.60 A O +ATOM 580 CB ASN A 75 12.333 -2.192 24.137 1.00 95.28 A C +ATOM 581 CG ASN A 75 11.066 -1.680 24.804 1.00 94.89 A C +ATOM 582 ND2 ASN A 75 11.031 -0.381 25.066 1.00 86.48 A N +ATOM 583 OD1 ASN A 75 10.161 -2.445 25.090 1.00 86.00 A O +ATOM 584 N GLY A 76 11.945 -5.043 24.728 1.00 97.02 A N +ATOM 585 CA GLY A 76 11.284 -6.269 25.135 1.00 96.84 A C +ATOM 586 C GLY A 76 9.787 -6.261 25.368 1.00 97.20 A C +ATOM 587 O GLY A 76 9.184 -7.317 25.536 1.00 95.10 A O +ATOM 588 N THR A 77 9.166 -5.084 25.384 1.00 97.09 A N +ATOM 589 CA THR A 77 7.726 -5.006 25.597 1.00 96.75 A C +ATOM 590 C THR A 77 6.984 -5.765 24.498 1.00 97.12 A C +ATOM 591 O THR A 77 7.249 -5.567 23.316 1.00 96.45 A O +ATOM 592 CB THR A 77 7.244 -3.548 25.603 1.00 95.80 A C +ATOM 593 CG2 THR A 77 5.754 -3.474 25.866 1.00 89.80 A C +ATOM 594 OG1 THR A 77 7.939 -2.820 26.625 1.00 91.06 A O +ATOM 595 N GLU A 78 6.065 -6.631 24.908 1.00 96.83 A N +ATOM 596 CA GLU A 78 5.306 -7.411 23.943 1.00 96.55 A C +ATOM 597 C GLU A 78 4.215 -6.586 23.274 1.00 96.05 A C +ATOM 598 O GLU A 78 3.676 -5.649 23.859 1.00 93.67 A O +ATOM 599 CB GLU A 78 4.671 -8.624 24.637 1.00 95.42 A C +ATOM 600 CG GLU A 78 5.679 -9.614 25.201 1.00 86.81 A C +ATOM 601 CD GLU A 78 5.015 -10.787 25.918 1.00 79.83 A C +ATOM 602 OE1 GLU A 78 5.731 -11.722 26.313 1.00 73.22 A O +ATOM 603 OE2 GLU A 78 3.771 -10.762 26.084 1.00 72.41 A O1- +ATOM 604 N LEU A 79 3.885 -6.946 22.043 1.00 94.94 A N +ATOM 605 CA LEU A 79 2.814 -6.269 21.326 1.00 94.23 A C +ATOM 606 C LEU A 79 2.223 -7.176 20.268 1.00 95.03 A C +ATOM 607 O LEU A 79 2.896 -8.065 19.743 1.00 93.82 A O +ATOM 608 CB LEU A 79 3.306 -4.964 20.677 1.00 90.62 A C +ATOM 609 CG LEU A 79 4.020 -5.029 19.312 1.00 88.17 A C +ATOM 610 CD1 LEU A 79 4.152 -3.617 18.758 1.00 80.82 A C +ATOM 611 CD2 LEU A 79 5.382 -5.678 19.469 1.00 81.89 A C +ATOM 612 N THR A 80 0.950 -6.954 19.993 1.00 93.97 A N +ATOM 613 CA THR A 80 0.243 -7.723 18.987 1.00 93.62 A C +ATOM 614 C THR A 80 -0.406 -6.720 18.043 1.00 93.74 A C +ATOM 615 O THR A 80 -1.018 -5.750 18.487 1.00 91.98 A O +ATOM 616 CB THR A 80 -0.851 -8.609 19.616 1.00 92.55 A C +ATOM 617 CG2 THR A 80 -1.653 -9.329 18.535 1.00 88.41 A C +ATOM 618 OG1 THR A 80 -0.236 -9.589 20.467 1.00 88.17 A O +ATOM 619 N LEU A 81 -0.256 -6.952 16.756 1.00 93.86 A N +ATOM 620 CA LEU A 81 -0.818 -6.064 15.748 1.00 93.98 A C +ATOM 621 C LEU A 81 -1.851 -6.832 14.943 1.00 93.68 A C +ATOM 622 O LEU A 81 -1.517 -7.761 14.212 1.00 91.94 A O +ATOM 623 CB LEU A 81 0.295 -5.547 14.829 1.00 93.94 A C +ATOM 624 CG LEU A 81 1.437 -4.808 15.553 1.00 93.13 A C +ATOM 625 CD1 LEU A 81 2.552 -4.473 14.572 1.00 89.75 A C +ATOM 626 CD2 LEU A 81 0.897 -3.535 16.192 1.00 89.35 A C +ATOM 627 N ARG A 82 -3.112 -6.442 15.100 1.00 93.96 A N +ATOM 628 CA ARG A 82 -4.202 -7.095 14.401 1.00 93.34 A C +ATOM 629 C ARG A 82 -4.673 -6.222 13.243 1.00 93.12 A C +ATOM 630 O ARG A 82 -5.210 -5.134 13.456 1.00 91.11 A O +ATOM 631 CB ARG A 82 -5.369 -7.355 15.359 1.00 92.06 A C +ATOM 632 CG ARG A 82 -4.985 -8.165 16.588 1.00 82.22 A C +ATOM 633 CD ARG A 82 -6.209 -8.501 17.442 1.00 79.57 A C +ATOM 634 NE ARG A 82 -5.860 -9.294 18.613 1.00 71.98 A N +ATOM 635 CZ ARG A 82 -5.282 -8.804 19.715 1.00 64.13 A C +ATOM 636 NH1 ARG A 82 -4.983 -7.513 19.792 1.00 58.18 A N1+ +ATOM 637 NH2 ARG A 82 -4.985 -9.598 20.727 1.00 57.69 A N +ATOM 638 N TYR A 83 -4.466 -6.710 12.019 1.00 90.82 A N +ATOM 639 CA TYR A 83 -4.887 -5.991 10.825 1.00 91.40 A C +ATOM 640 C TYR A 83 -6.137 -6.661 10.269 1.00 90.59 A C +ATOM 641 O TYR A 83 -6.454 -7.790 10.637 1.00 87.24 A O +ATOM 642 CB TYR A 83 -3.798 -6.043 9.759 1.00 91.59 A C +ATOM 643 CG TYR A 83 -2.473 -5.458 10.180 1.00 92.97 A C +ATOM 644 CD1 TYR A 83 -2.282 -4.075 10.233 1.00 91.22 A C +ATOM 645 CD2 TYR A 83 -1.403 -6.284 10.516 1.00 90.43 A C +ATOM 646 CE1 TYR A 83 -1.062 -3.533 10.610 1.00 89.49 A C +ATOM 647 CE2 TYR A 83 -0.174 -5.749 10.898 1.00 90.22 A C +ATOM 648 CZ TYR A 83 -0.012 -4.374 10.939 1.00 92.32 A C +ATOM 649 OH TYR A 83 1.209 -3.838 11.317 1.00 91.78 A O +ATOM 650 N SER A 84 -6.827 -5.970 9.373 1.00 88.65 A N +ATOM 651 CA SER A 84 -8.005 -6.552 8.756 1.00 87.18 A C +ATOM 652 C SER A 84 -7.593 -7.836 8.038 1.00 87.88 A C +ATOM 653 O SER A 84 -8.378 -8.776 7.916 1.00 85.29 A O +ATOM 654 CB SER A 84 -8.624 -5.575 7.762 1.00 84.63 A C +ATOM 655 OG SER A 84 -9.175 -4.453 8.439 1.00 78.79 A O +ATOM 656 N THR A 85 -6.353 -7.865 7.571 1.00 89.59 A N +ATOM 657 CA THR A 85 -5.798 -9.040 6.906 1.00 88.68 A C +ATOM 658 C THR A 85 -4.507 -9.440 7.624 1.00 88.12 A C +ATOM 659 O THR A 85 -3.438 -8.910 7.341 1.00 85.17 A O +ATOM 660 CB THR A 85 -5.494 -8.754 5.423 1.00 86.29 A C +ATOM 661 CG2 THR A 85 -4.939 -9.997 4.753 1.00 79.07 A C +ATOM 662 OG1 THR A 85 -6.694 -8.360 4.750 1.00 78.94 A O +ATOM 663 N GLY A 86 -4.617 -10.380 8.547 1.00 90.09 A N +ATOM 664 CA GLY A 86 -3.455 -10.881 9.255 1.00 90.34 A C +ATOM 665 C GLY A 86 -3.151 -10.279 10.620 1.00 92.23 A C +ATOM 666 O GLY A 86 -3.398 -9.099 10.864 1.00 89.70 A O +ATOM 667 N THR A 87 -2.605 -11.100 11.503 1.00 91.97 A N +ATOM 668 CA THR A 87 -2.216 -10.671 12.839 1.00 92.50 A C +ATOM 669 C THR A 87 -0.803 -11.158 13.115 1.00 93.31 A C +ATOM 670 O THR A 87 -0.459 -12.292 12.794 1.00 92.12 A O +ATOM 671 CB THR A 87 -3.150 -11.274 13.910 1.00 90.62 A C +ATOM 672 CG2 THR A 87 -2.653 -10.930 15.313 1.00 85.81 A C +ATOM 673 OG1 THR A 87 -4.472 -10.762 13.735 1.00 85.27 A O +ATOM 674 N VAL A 88 0.019 -10.298 13.694 1.00 94.57 A N +ATOM 675 CA VAL A 88 1.383 -10.665 14.047 1.00 94.60 A C +ATOM 676 C VAL A 88 1.635 -10.217 15.478 1.00 94.96 A C +ATOM 677 O VAL A 88 0.967 -9.320 15.979 1.00 94.41 A O +ATOM 678 CB VAL A 88 2.443 -9.995 13.130 1.00 94.12 A C +ATOM 679 CG1 VAL A 88 2.272 -10.470 11.699 1.00 91.17 A C +ATOM 680 CG2 VAL A 88 2.337 -8.467 13.214 1.00 91.49 A C +ATOM 681 N SER A 89 2.594 -10.847 16.135 1.00 95.34 A N +ATOM 682 CA SER A 89 2.928 -10.457 17.497 1.00 95.64 A C +ATOM 683 C SER A 89 4.409 -10.674 17.729 1.00 96.67 A C +ATOM 684 O SER A 89 5.059 -11.448 17.025 1.00 95.98 A O +ATOM 685 CB SER A 89 2.106 -11.249 18.519 1.00 93.58 A C +ATOM 686 OG SER A 89 2.467 -12.614 18.511 1.00 82.68 A O +ATOM 687 N GLY A 90 4.943 -9.957 18.705 1.00 96.84 A N +ATOM 688 CA GLY A 90 6.353 -10.062 19.003 1.00 96.98 A C +ATOM 689 C GLY A 90 6.713 -9.124 20.137 1.00 97.41 A C +ATOM 690 O GLY A 90 5.965 -9.012 21.107 1.00 96.59 A O +ATOM 691 N PHE A 91 7.832 -8.447 20.025 1.00 97.33 A N +ATOM 692 CA PHE A 91 8.287 -7.536 21.066 1.00 97.67 A C +ATOM 693 C PHE A 91 8.978 -6.318 20.463 1.00 97.92 A C +ATOM 694 O PHE A 91 9.429 -6.346 19.320 1.00 97.71 A O +ATOM 695 CB PHE A 91 9.239 -8.266 22.021 1.00 97.25 A C +ATOM 696 CG PHE A 91 10.458 -8.826 21.334 1.00 97.53 A C +ATOM 697 CD1 PHE A 91 11.610 -8.058 21.189 1.00 96.61 A C +ATOM 698 CD2 PHE A 91 10.451 -10.122 20.812 1.00 96.72 A C +ATOM 699 CE1 PHE A 91 12.729 -8.562 20.529 1.00 95.83 A C +ATOM 700 CE2 PHE A 91 11.566 -10.633 20.150 1.00 96.17 A C +ATOM 701 CZ PHE A 91 12.708 -9.852 20.008 1.00 96.65 A C +ATOM 702 N LEU A 92 9.042 -5.250 21.249 1.00 97.73 A N +ATOM 703 CA LEU A 92 9.670 -4.015 20.789 1.00 97.79 A C +ATOM 704 C LEU A 92 11.189 -4.002 20.934 1.00 97.98 A C +ATOM 705 O LEU A 92 11.746 -4.570 21.870 1.00 97.20 A O +ATOM 706 CB LEU A 92 9.096 -2.817 21.551 1.00 97.06 A C +ATOM 707 CG LEU A 92 7.622 -2.491 21.327 1.00 95.39 A C +ATOM 708 CD1 LEU A 92 7.213 -1.331 22.240 1.00 93.21 A C +ATOM 709 CD2 LEU A 92 7.394 -2.118 19.868 1.00 92.71 A C +ATOM 710 N SER A 93 11.833 -3.330 19.995 1.00 97.94 A N +ATOM 711 CA SER A 93 13.278 -3.157 19.975 1.00 97.99 A C +ATOM 712 C SER A 93 13.513 -1.768 19.395 1.00 98.18 A C +ATOM 713 O SER A 93 12.631 -1.202 18.758 1.00 97.50 A O +ATOM 714 CB SER A 93 13.952 -4.199 19.077 1.00 97.42 A C +ATOM 715 OG SER A 93 13.911 -5.485 19.670 1.00 94.63 A O +ATOM 716 N GLN A 94 14.690 -1.224 19.639 1.00 98.31 A N +ATOM 717 CA GLN A 94 15.022 0.081 19.093 1.00 98.34 A C +ATOM 718 C GLN A 94 16.316 -0.031 18.309 1.00 98.43 A C +ATOM 719 O GLN A 94 17.242 -0.741 18.711 1.00 97.90 A O +ATOM 720 CB GLN A 94 15.180 1.120 20.205 1.00 97.32 A C +ATOM 721 CG GLN A 94 15.612 2.492 19.710 1.00 93.42 A C +ATOM 722 CD GLN A 94 15.829 3.492 20.835 1.00 92.20 A C +ATOM 723 NE2 GLN A 94 17.063 3.910 21.026 1.00 79.96 A N +ATOM 724 OE1 GLN A 94 14.882 3.870 21.529 1.00 83.01 A O +ATOM 725 N ASP A 95 16.379 0.665 17.191 1.00 98.39 A N +ATOM 726 CA ASP A 95 17.584 0.668 16.382 1.00 98.46 A C +ATOM 727 C ASP A 95 17.488 1.805 15.376 1.00 98.49 A C +ATOM 728 O ASP A 95 16.495 2.524 15.329 1.00 97.76 A O +ATOM 729 CB ASP A 95 17.754 -0.665 15.653 1.00 98.06 A C +ATOM 730 CG ASP A 95 19.220 -1.037 15.446 1.00 98.15 A C +ATOM 731 OD1 ASP A 95 20.043 -0.124 15.252 1.00 96.00 A O +ATOM 732 OD2 ASP A 95 19.548 -2.242 15.482 1.00 96.09 A O1- +ATOM 733 N ILE A 96 18.527 1.955 14.579 1.00 98.49 A N +ATOM 734 CA ILE A 96 18.559 2.998 13.567 1.00 98.23 A C +ATOM 735 C ILE A 96 17.913 2.455 12.302 1.00 98.37 A C +ATOM 736 O ILE A 96 18.261 1.365 11.839 1.00 97.68 A O +ATOM 737 CB ILE A 96 20.013 3.414 13.270 1.00 97.42 A C +ATOM 738 CG1 ILE A 96 20.630 4.069 14.514 1.00 91.33 A C +ATOM 739 CG2 ILE A 96 20.057 4.363 12.082 1.00 90.95 A C +ATOM 740 CD1 ILE A 96 22.105 4.424 14.359 1.00 83.46 A C +ATOM 741 N ILE A 97 16.972 3.212 11.763 1.00 98.00 A N +ATOM 742 CA ILE A 97 16.300 2.804 10.529 1.00 97.96 A C +ATOM 743 C ILE A 97 16.611 3.843 9.460 1.00 97.34 A C +ATOM 744 O ILE A 97 16.566 5.039 9.711 1.00 95.77 A O +ATOM 745 CB ILE A 97 14.777 2.698 10.727 1.00 97.95 A C +ATOM 746 CG1 ILE A 97 14.457 1.570 11.719 1.00 97.23 A C +ATOM 747 CG2 ILE A 97 14.092 2.434 9.384 1.00 97.30 A C +ATOM 748 CD1 ILE A 97 12.974 1.294 11.902 1.00 96.66 A C +ATOM 749 N THR A 98 16.933 3.361 8.266 1.00 97.66 A N +ATOM 750 CA THR A 98 17.224 4.247 7.150 1.00 97.19 A C +ATOM 751 C THR A 98 16.126 4.112 6.101 1.00 97.49 A C +ATOM 752 O THR A 98 15.827 3.008 5.642 1.00 96.45 A O +ATOM 753 CB THR A 98 18.580 3.916 6.505 1.00 95.45 A C +ATOM 754 CG2 THR A 98 18.877 4.872 5.365 1.00 77.32 A C +ATOM 755 OG1 THR A 98 19.615 4.035 7.491 1.00 79.42 A O +ATOM 756 N VAL A 99 15.536 5.242 5.747 1.00 96.24 A N +ATOM 757 CA VAL A 99 14.461 5.272 4.766 1.00 95.66 A C +ATOM 758 C VAL A 99 14.755 6.377 3.763 1.00 94.99 A C +ATOM 759 O VAL A 99 14.747 7.555 4.111 1.00 92.31 A O +ATOM 760 CB VAL A 99 13.098 5.560 5.431 1.00 93.70 A C +ATOM 761 CG1 VAL A 99 11.986 5.421 4.402 1.00 87.51 A C +ATOM 762 CG2 VAL A 99 12.868 4.630 6.601 1.00 87.36 A C +ATOM 763 N GLY A 100 15.014 5.987 2.520 1.00 93.62 A N +ATOM 764 CA GLY A 100 15.299 6.970 1.493 1.00 91.51 A C +ATOM 765 C GLY A 100 16.427 7.932 1.827 1.00 91.45 A C +ATOM 766 O GLY A 100 16.352 9.115 1.519 1.00 86.05 A O +ATOM 767 N GLY A 101 17.459 7.421 2.480 1.00 91.89 A N +ATOM 768 CA GLY A 101 18.582 8.270 2.849 1.00 91.40 A C +ATOM 769 C GLY A 101 18.443 8.977 4.185 1.00 92.65 A C +ATOM 770 O GLY A 101 19.403 9.546 4.693 1.00 89.55 A O +ATOM 771 N ILE A 102 17.238 8.932 4.757 1.00 93.78 A N +ATOM 772 CA ILE A 102 17.002 9.562 6.052 1.00 94.29 A C +ATOM 773 C ILE A 102 17.263 8.547 7.154 1.00 95.04 A C +ATOM 774 O ILE A 102 16.744 7.432 7.112 1.00 94.05 A O +ATOM 775 CB ILE A 102 15.550 10.074 6.167 1.00 93.15 A C +ATOM 776 CG1 ILE A 102 15.317 11.183 5.140 1.00 89.92 A C +ATOM 777 CG2 ILE A 102 15.285 10.586 7.581 1.00 89.71 A C +ATOM 778 CD1 ILE A 102 13.889 11.702 5.102 1.00 84.09 A C +ATOM 779 N THR A 103 18.072 8.936 8.134 1.00 95.36 A N +ATOM 780 CA THR A 103 18.412 8.053 9.242 1.00 95.35 A C +ATOM 781 C THR A 103 17.645 8.489 10.487 1.00 95.45 A C +ATOM 782 O THR A 103 17.648 9.660 10.850 1.00 93.31 A O +ATOM 783 CB THR A 103 19.922 8.090 9.526 1.00 93.28 A C +ATOM 784 CG2 THR A 103 20.274 7.221 10.715 1.00 78.96 A C +ATOM 785 OG1 THR A 103 20.627 7.609 8.373 1.00 81.42 A O +ATOM 786 N VAL A 104 16.992 7.534 11.139 1.00 96.22 A N +ATOM 787 CA VAL A 104 16.207 7.857 12.325 1.00 96.53 A C +ATOM 788 C VAL A 104 16.238 6.734 13.354 1.00 97.32 A C +ATOM 789 O VAL A 104 16.184 5.560 13.007 1.00 97.06 A O +ATOM 790 CB VAL A 104 14.738 8.154 11.927 1.00 94.19 A C +ATOM 791 CG1 VAL A 104 14.132 6.952 11.199 1.00 87.06 A C +ATOM 792 CG2 VAL A 104 13.911 8.500 13.149 1.00 87.45 A C +ATOM 793 N THR A 105 16.337 7.100 14.634 1.00 97.14 A N +ATOM 794 CA THR A 105 16.328 6.111 15.707 1.00 97.36 A C +ATOM 795 C THR A 105 14.852 5.783 15.920 1.00 97.71 A C +ATOM 796 O THR A 105 14.048 6.674 16.194 1.00 96.71 A O +ATOM 797 CB THR A 105 16.935 6.683 16.996 1.00 96.59 A C +ATOM 798 CG2 THR A 105 16.798 5.684 18.138 1.00 89.52 A C +ATOM 799 OG1 THR A 105 18.327 6.952 16.775 1.00 91.06 A O +ATOM 800 N GLN A 106 14.506 4.516 15.782 1.00 97.94 A N +ATOM 801 CA GLN A 106 13.107 4.117 15.829 1.00 98.09 A C +ATOM 802 C GLN A 106 12.804 2.879 16.661 1.00 98.31 A C +ATOM 803 O GLN A 106 13.552 1.908 16.645 1.00 97.85 A O +ATOM 804 CB GLN A 106 12.631 3.869 14.396 1.00 97.41 A C +ATOM 805 CG GLN A 106 11.167 3.475 14.249 1.00 95.37 A C +ATOM 806 CD GLN A 106 10.228 4.597 14.641 1.00 97.59 A C +ATOM 807 NE2 GLN A 106 9.154 4.249 15.334 1.00 90.48 A N +ATOM 808 OE1 GLN A 106 10.471 5.764 14.323 1.00 90.69 A O +ATOM 809 N MET A 107 11.696 2.936 17.392 1.00 98.34 A N +ATOM 810 CA MET A 107 11.241 1.788 18.162 1.00 98.23 A C +ATOM 811 C MET A 107 10.358 1.010 17.188 1.00 98.22 A C +ATOM 812 O MET A 107 9.476 1.582 16.546 1.00 97.62 A O +ATOM 813 CB MET A 107 10.399 2.245 19.359 1.00 97.48 A C +ATOM 814 CG MET A 107 10.030 1.122 20.320 1.00 89.93 A C +ATOM 815 SD MET A 107 11.418 0.616 21.354 1.00 87.69 A S +ATOM 816 CE MET A 107 11.528 2.017 22.460 1.00 76.71 A C +ATOM 817 N PHE A 108 10.599 -0.278 17.065 1.00 97.95 A N +ATOM 818 CA PHE A 108 9.830 -1.110 16.139 1.00 98.13 A C +ATOM 819 C PHE A 108 9.601 -2.492 16.719 1.00 98.21 A C +ATOM 820 O PHE A 108 10.216 -2.874 17.710 1.00 97.98 A O +ATOM 821 CB PHE A 108 10.572 -1.240 14.805 1.00 97.99 A C +ATOM 822 CG PHE A 108 11.896 -1.959 14.916 1.00 98.33 A C +ATOM 823 CD1 PHE A 108 13.019 -1.290 15.411 1.00 97.95 A C +ATOM 824 CD2 PHE A 108 12.018 -3.286 14.556 1.00 97.86 A C +ATOM 825 CE1 PHE A 108 14.238 -1.951 15.545 1.00 97.56 A C +ATOM 826 CE2 PHE A 108 13.236 -3.957 14.686 1.00 97.51 A C +ATOM 827 CZ PHE A 108 14.345 -3.292 15.181 1.00 97.83 A C +ATOM 828 N GLY A 109 8.720 -3.257 16.102 1.00 97.94 A N +ATOM 829 CA GLY A 109 8.438 -4.592 16.585 1.00 97.79 A C +ATOM 830 C GLY A 109 9.232 -5.662 15.871 1.00 97.98 A C +ATOM 831 O GLY A 109 9.389 -5.628 14.655 1.00 97.40 A O +ATOM 832 N GLU A 110 9.747 -6.609 16.649 1.00 97.75 A N +ATOM 833 CA GLU A 110 10.433 -7.775 16.111 1.00 97.77 A C +ATOM 834 C GLU A 110 9.359 -8.851 16.209 1.00 97.71 A C +ATOM 835 O GLU A 110 8.995 -9.274 17.306 1.00 96.94 A O +ATOM 836 CB GLU A 110 11.638 -8.175 16.962 1.00 97.23 A C +ATOM 837 CG GLU A 110 12.893 -7.337 16.725 1.00 95.04 A C +ATOM 838 CD GLU A 110 14.129 -8.017 17.272 1.00 97.51 A C +ATOM 839 OE1 GLU A 110 14.394 -9.175 16.889 1.00 94.63 A O +ATOM 840 OE2 GLU A 110 14.841 -7.381 18.081 1.00 95.50 A O1- +ATOM 841 N VAL A 111 8.817 -9.264 15.073 1.00 97.90 A N +ATOM 842 CA VAL A 111 7.753 -10.259 15.049 1.00 97.88 A C +ATOM 843 C VAL A 111 8.249 -11.696 15.198 1.00 97.98 A C +ATOM 844 O VAL A 111 9.121 -12.149 14.463 1.00 97.25 A O +ATOM 845 CB VAL A 111 6.919 -10.118 13.757 1.00 96.87 A C +ATOM 846 CG1 VAL A 111 6.019 -11.329 13.547 1.00 94.13 A C +ATOM 847 CG2 VAL A 111 6.083 -8.846 13.852 1.00 94.25 A C +ATOM 848 N THR A 112 7.665 -12.405 16.178 1.00 97.22 A N +ATOM 849 CA THR A 112 8.033 -13.791 16.446 1.00 97.02 A C +ATOM 850 C THR A 112 6.892 -14.766 16.159 1.00 96.81 A C +ATOM 851 O THR A 112 7.092 -15.975 16.202 1.00 94.74 A O +ATOM 852 CB THR A 112 8.475 -13.970 17.914 1.00 96.04 A C +ATOM 853 CG2 THR A 112 9.768 -13.211 18.165 1.00 91.39 A C +ATOM 854 OG1 THR A 112 7.455 -13.469 18.784 1.00 91.91 A O +ATOM 855 N GLU A 113 5.708 -14.223 15.863 1.00 97.49 A N +ATOM 856 CA GLU A 113 4.555 -15.048 15.527 1.00 96.95 A C +ATOM 857 C GLU A 113 4.005 -14.468 14.225 1.00 96.66 A C +ATOM 858 O GLU A 113 3.415 -13.391 14.221 1.00 95.05 A O +ATOM 859 CB GLU A 113 3.507 -14.999 16.633 1.00 96.11 A C +ATOM 860 CG GLU A 113 4.012 -15.598 17.945 1.00 91.17 A C +ATOM 861 CD GLU A 113 2.963 -15.608 19.042 1.00 88.80 A C +ATOM 862 OE1 GLU A 113 2.489 -14.522 19.437 1.00 82.73 A O +ATOM 863 OE2 GLU A 113 2.613 -16.699 19.524 1.00 80.90 A O1- +ATOM 864 N MET A 114 4.231 -15.193 13.133 1.00 96.14 A N +ATOM 865 CA MET A 114 3.861 -14.729 11.807 1.00 96.00 A C +ATOM 866 C MET A 114 3.116 -15.843 11.061 1.00 95.92 A C +ATOM 867 O MET A 114 3.743 -16.703 10.438 1.00 94.45 A O +ATOM 868 CB MET A 114 5.140 -14.334 11.069 1.00 95.02 A C +ATOM 869 CG MET A 114 4.971 -13.558 9.784 1.00 93.57 A C +ATOM 870 SD MET A 114 6.601 -13.017 9.189 1.00 94.25 A S +ATOM 871 CE MET A 114 6.139 -12.017 7.783 1.00 89.25 A C +ATOM 872 N PRO A 115 1.784 -15.850 11.130 1.00 95.63 A N +ATOM 873 CA PRO A 115 0.942 -16.868 10.498 1.00 94.73 A C +ATOM 874 C PRO A 115 1.183 -17.076 9.001 1.00 94.55 A C +ATOM 875 O PRO A 115 1.349 -16.108 8.254 1.00 93.22 A O +ATOM 876 CB PRO A 115 -0.473 -16.366 10.777 1.00 93.08 A C +ATOM 877 CG PRO A 115 -0.315 -15.591 12.049 1.00 90.44 A C +ATOM 878 CD PRO A 115 0.973 -14.843 11.826 1.00 93.72 A C +ATOM 879 N ALA A 116 1.190 -18.323 8.588 1.00 93.98 A N +ATOM 880 CA ALA A 116 1.397 -18.647 7.179 1.00 93.27 A C +ATOM 881 C ALA A 116 0.329 -17.957 6.334 1.00 93.02 A C +ATOM 882 O ALA A 116 0.615 -17.410 5.269 1.00 90.89 A O +ATOM 883 CB ALA A 116 1.346 -20.156 6.974 1.00 92.18 A C +ATOM 884 N LEU A 117 -0.900 -17.983 6.838 1.00 91.58 A N +ATOM 885 CA LEU A 117 -1.982 -17.282 6.163 1.00 90.83 A C +ATOM 886 C LEU A 117 -2.191 -16.004 6.965 1.00 90.92 A C +ATOM 887 O LEU A 117 -2.584 -16.054 8.127 1.00 87.52 A O +ATOM 888 CB LEU A 117 -3.265 -18.127 6.172 1.00 87.89 A C +ATOM 889 CG LEU A 117 -3.223 -19.418 5.361 1.00 76.14 A C +ATOM 890 CD1 LEU A 117 -4.554 -20.151 5.480 1.00 69.18 A C +ATOM 891 CD2 LEU A 117 -2.915 -19.118 3.896 1.00 69.43 A C +ATOM 892 N PRO A 118 -1.936 -14.858 6.366 1.00 90.90 A N +ATOM 893 CA PRO A 118 -1.647 -14.642 4.941 1.00 91.18 A C +ATOM 894 C PRO A 118 -0.194 -14.379 4.561 1.00 92.37 A C +ATOM 895 O PRO A 118 0.112 -14.161 3.391 1.00 90.40 A O +ATOM 896 CB PRO A 118 -2.498 -13.422 4.641 1.00 88.69 A C +ATOM 897 CG PRO A 118 -2.185 -12.563 5.838 1.00 84.82 A C +ATOM 898 CD PRO A 118 -2.239 -13.557 7.004 1.00 87.26 A C +ATOM 899 N PHE A 119 0.702 -14.359 5.532 1.00 91.79 A N +ATOM 900 CA PHE A 119 2.074 -13.947 5.259 1.00 92.64 A C +ATOM 901 C PHE A 119 2.959 -14.799 4.352 1.00 93.15 A C +ATOM 902 O PHE A 119 4.010 -14.335 3.907 1.00 91.36 A O +ATOM 903 CB PHE A 119 2.767 -13.601 6.570 1.00 92.76 A C +ATOM 904 CG PHE A 119 2.091 -12.458 7.283 1.00 93.20 A C +ATOM 905 CD1 PHE A 119 2.187 -11.157 6.783 1.00 91.84 A C +ATOM 906 CD2 PHE A 119 1.271 -12.686 8.384 1.00 91.63 A C +ATOM 907 CE1 PHE A 119 1.487 -10.105 7.367 1.00 90.83 A C +ATOM 908 CE2 PHE A 119 0.560 -11.641 8.972 1.00 91.06 A C +ATOM 909 CZ PHE A 119 0.666 -10.351 8.461 1.00 91.70 A C +ATOM 910 N MET A 120 2.542 -16.012 4.042 1.00 92.64 A N +ATOM 911 CA MET A 120 3.309 -16.804 3.085 1.00 92.74 A C +ATOM 912 C MET A 120 2.987 -16.287 1.686 1.00 92.54 A C +ATOM 913 O MET A 120 3.660 -16.630 0.711 1.00 90.54 A O +ATOM 914 CB MET A 120 2.951 -18.295 3.192 1.00 92.45 A C +ATOM 915 CG MET A 120 3.761 -19.033 4.241 1.00 88.76 A C +ATOM 916 SD MET A 120 5.535 -19.012 3.878 1.00 87.23 A S +ATOM 917 CE MET A 120 5.616 -20.194 2.537 1.00 77.01 A C +ATOM 918 N LEU A 121 1.950 -15.456 1.604 1.00 92.85 A N +ATOM 919 CA LEU A 121 1.545 -14.867 0.334 1.00 92.28 A C +ATOM 920 C LEU A 121 2.068 -13.442 0.187 1.00 92.30 A C +ATOM 921 O LEU A 121 1.756 -12.752 -0.788 1.00 90.50 A O +ATOM 922 CB LEU A 121 0.012 -14.889 0.225 1.00 91.20 A C +ATOM 923 CG LEU A 121 -0.615 -16.282 0.266 1.00 89.43 A C +ATOM 924 CD1 LEU A 121 -2.131 -16.180 0.339 1.00 84.71 A C +ATOM 925 CD2 LEU A 121 -0.191 -17.064 -0.971 1.00 84.45 A C +ATOM 926 N ALA A 122 2.868 -13.009 1.159 1.00 92.44 A N +ATOM 927 CA ALA A 122 3.427 -11.664 1.134 1.00 93.16 A C +ATOM 928 C ALA A 122 4.819 -11.635 0.520 1.00 93.53 A C +ATOM 929 O ALA A 122 5.687 -12.424 0.887 1.00 92.52 A O +ATOM 930 CB ALA A 122 3.494 -11.106 2.562 1.00 93.13 A C +ATOM 931 N GLU A 123 5.017 -10.726 -0.434 1.00 93.88 A N +ATOM 932 CA GLU A 123 6.325 -10.548 -1.049 1.00 93.92 A C +ATOM 933 C GLU A 123 7.148 -9.644 -0.143 1.00 94.99 A C +ATOM 934 O GLU A 123 8.380 -9.657 -0.186 1.00 93.79 A O +ATOM 935 CB GLU A 123 6.179 -9.893 -2.430 1.00 92.84 A C +ATOM 936 CG GLU A 123 5.660 -10.820 -3.513 1.00 88.13 A C +ATOM 937 CD GLU A 123 6.638 -11.939 -3.819 1.00 86.78 A C +ATOM 938 OE1 GLU A 123 7.801 -11.634 -4.163 1.00 81.16 A O +ATOM 939 OE2 GLU A 123 6.238 -13.118 -3.732 1.00 80.37 A O1- +ATOM 940 N PHE A 124 6.467 -8.847 0.677 1.00 94.48 A N +ATOM 941 CA PHE A 124 7.124 -7.952 1.614 1.00 94.97 A C +ATOM 942 C PHE A 124 7.454 -8.672 2.918 1.00 95.91 A C +ATOM 943 O PHE A 124 6.845 -9.694 3.249 1.00 95.74 A O +ATOM 944 CB PHE A 124 6.246 -6.730 1.906 1.00 94.60 A C +ATOM 945 CG PHE A 124 4.891 -7.067 2.493 1.00 94.95 A C +ATOM 946 CD1 PHE A 124 3.802 -7.321 1.659 1.00 94.05 A C +ATOM 947 CD2 PHE A 124 4.701 -7.107 3.870 1.00 93.68 A C +ATOM 948 CE1 PHE A 124 2.549 -7.626 2.195 1.00 92.83 A C +ATOM 949 CE2 PHE A 124 3.450 -7.415 4.414 1.00 93.00 A C +ATOM 950 CZ PHE A 124 2.371 -7.674 3.576 1.00 93.52 A C +ATOM 951 N ASP A 125 8.418 -8.132 3.651 1.00 95.98 A N +ATOM 952 CA ASP A 125 8.822 -8.721 4.920 1.00 96.39 A C +ATOM 953 C ASP A 125 8.068 -8.102 6.089 1.00 96.60 A C +ATOM 954 O ASP A 125 7.602 -8.811 6.983 1.00 96.20 A O +ATOM 955 CB ASP A 125 10.327 -8.508 5.149 1.00 96.56 A C +ATOM 956 CG ASP A 125 11.184 -9.158 4.085 1.00 96.85 A C +ATOM 957 OD1 ASP A 125 11.021 -10.370 3.848 1.00 94.49 A O +ATOM 958 OD2 ASP A 125 12.022 -8.444 3.497 1.00 94.76 A O1- +ATOM 959 N GLY A 126 7.946 -6.778 6.085 1.00 96.88 A N +ATOM 960 CA GLY A 126 7.307 -6.093 7.192 1.00 96.59 A C +ATOM 961 C GLY A 126 6.494 -4.887 6.787 1.00 96.55 A C +ATOM 962 O GLY A 126 6.177 -4.699 5.611 1.00 95.68 A O +ATOM 963 N VAL A 127 6.156 -4.068 7.776 1.00 96.84 A N +ATOM 964 CA VAL A 127 5.314 -2.899 7.546 1.00 96.82 A C +ATOM 965 C VAL A 127 5.851 -1.656 8.243 1.00 97.15 A C +ATOM 966 O VAL A 127 6.374 -1.741 9.355 1.00 96.83 A O +ATOM 967 CB VAL A 127 3.883 -3.162 8.071 1.00 96.23 A C +ATOM 968 CG1 VAL A 127 3.019 -1.909 7.919 1.00 94.95 A C +ATOM 969 CG2 VAL A 127 3.255 -4.336 7.328 1.00 95.37 A C +ATOM 970 N VAL A 128 5.726 -0.519 7.574 1.00 96.56 A N +ATOM 971 CA VAL A 128 6.111 0.761 8.152 1.00 96.68 A C +ATOM 972 C VAL A 128 4.817 1.562 8.207 1.00 96.53 A C +ATOM 973 O VAL A 128 4.316 2.029 7.183 1.00 95.81 A O +ATOM 974 CB VAL A 128 7.144 1.515 7.278 1.00 96.66 A C +ATOM 975 CG1 VAL A 128 7.309 2.945 7.791 1.00 95.67 A C +ATOM 976 CG2 VAL A 128 8.482 0.792 7.318 1.00 95.80 A C +ATOM 977 N GLY A 129 4.254 1.684 9.409 1.00 96.84 A N +ATOM 978 CA GLY A 129 3.014 2.421 9.567 1.00 96.82 A C +ATOM 979 C GLY A 129 3.233 3.914 9.380 1.00 97.27 A C +ATOM 980 O GLY A 129 4.139 4.495 9.972 1.00 96.98 A O +ATOM 981 N MET A 130 2.403 4.534 8.547 1.00 97.08 A N +ATOM 982 CA MET A 130 2.497 5.959 8.273 1.00 97.22 A C +ATOM 983 C MET A 130 1.330 6.722 8.892 1.00 97.10 A C +ATOM 984 O MET A 130 1.064 7.878 8.544 1.00 96.17 A O +ATOM 985 CB MET A 130 2.543 6.203 6.759 1.00 97.12 A C +ATOM 986 CG MET A 130 3.743 5.568 6.061 1.00 96.37 A C +ATOM 987 SD MET A 130 5.327 6.240 6.615 1.00 96.31 A S +ATOM 988 CE MET A 130 5.333 7.832 5.778 1.00 91.77 A C +ATOM 989 N GLY A 131 0.614 6.080 9.814 1.00 96.37 A N +ATOM 990 CA GLY A 131 -0.509 6.707 10.476 1.00 95.90 A C +ATOM 991 C GLY A 131 -0.077 7.524 11.682 1.00 96.26 A C +ATOM 992 O GLY A 131 1.112 7.669 11.957 1.00 95.43 A O +ATOM 993 N PHE A 132 -1.054 8.063 12.400 1.00 96.01 A N +ATOM 994 CA PHE A 132 -0.806 8.892 13.577 1.00 95.91 A C +ATOM 995 C PHE A 132 -0.554 8.070 14.837 1.00 95.66 A C +ATOM 996 O PHE A 132 -0.914 6.899 14.917 1.00 94.45 A O +ATOM 997 CB PHE A 132 -2.000 9.815 13.837 1.00 95.86 A C +ATOM 998 CG PHE A 132 -2.310 10.767 12.718 1.00 96.40 A C +ATOM 999 CD1 PHE A 132 -2.986 10.330 11.583 1.00 95.28 A C +ATOM 1000 CD2 PHE A 132 -1.955 12.107 12.810 1.00 95.20 A C +ATOM 1001 CE1 PHE A 132 -3.294 11.216 10.548 1.00 94.63 A C +ATOM 1002 CE2 PHE A 132 -2.264 13.003 11.783 1.00 95.06 A C +ATOM 1003 CZ PHE A 132 -2.932 12.556 10.656 1.00 95.94 A C +ATOM 1004 N ILE A 133 0.035 8.706 15.843 1.00 95.23 A N +ATOM 1005 CA ILE A 133 0.329 8.028 17.096 1.00 95.27 A C +ATOM 1006 C ILE A 133 -0.945 7.532 17.784 1.00 94.99 A C +ATOM 1007 O ILE A 133 -0.903 6.567 18.545 1.00 93.10 A O +ATOM 1008 CB ILE A 133 1.130 8.938 18.056 1.00 94.36 A C +ATOM 1009 CG1 ILE A 133 1.664 8.117 19.234 1.00 89.10 A C +ATOM 1010 CG2 ILE A 133 0.274 10.096 18.535 1.00 87.74 A C +ATOM 1011 CD1 ILE A 133 2.667 8.851 20.100 1.00 83.05 A C +ATOM 1012 N GLU A 134 -2.070 8.181 17.504 1.00 94.01 A N +ATOM 1013 CA GLU A 134 -3.339 7.774 18.099 1.00 93.10 A C +ATOM 1014 C GLU A 134 -3.686 6.328 17.740 1.00 92.74 A C +ATOM 1015 O GLU A 134 -4.410 5.665 18.476 1.00 90.58 A O +ATOM 1016 CB GLU A 134 -4.473 8.704 17.637 1.00 92.13 A C +ATOM 1017 CG GLU A 134 -4.502 10.055 18.345 1.00 87.70 A C +ATOM 1018 CD GLU A 134 -3.646 11.103 17.660 1.00 86.64 A C +ATOM 1019 OE1 GLU A 134 -2.666 10.751 16.969 1.00 80.82 A O +ATOM 1020 OE2 GLU A 134 -3.968 12.308 17.813 1.00 81.05 A O1- +ATOM 1021 N GLN A 135 -3.177 5.857 16.625 1.00 94.25 A N +ATOM 1022 CA GLN A 135 -3.449 4.499 16.177 1.00 94.12 A C +ATOM 1023 C GLN A 135 -2.278 3.549 16.424 1.00 94.77 A C +ATOM 1024 O GLN A 135 -2.332 2.376 16.035 1.00 93.12 A O +ATOM 1025 CB GLN A 135 -3.793 4.503 14.679 1.00 92.44 A C +ATOM 1026 CG GLN A 135 -5.079 5.226 14.347 1.00 87.21 A C +ATOM 1027 CD GLN A 135 -6.293 4.503 14.899 1.00 84.08 A C +ATOM 1028 NE2 GLN A 135 -6.947 5.096 15.881 1.00 74.12 A N +ATOM 1029 OE1 GLN A 135 -6.635 3.419 14.434 1.00 76.65 A O +ATOM 1030 N ALA A 136 -1.236 4.043 17.058 1.00 94.44 A N +ATOM 1031 CA ALA A 136 -0.058 3.223 17.325 1.00 94.41 A C +ATOM 1032 C ALA A 136 -0.263 2.318 18.546 1.00 94.25 A C +ATOM 1033 O ALA A 136 -0.565 2.788 19.638 1.00 92.76 A O +ATOM 1034 CB ALA A 136 1.164 4.109 17.539 1.00 94.38 A C +ATOM 1035 N ILE A 137 -0.093 1.024 18.352 1.00 94.38 A N +ATOM 1036 CA ILE A 137 -0.220 0.070 19.446 1.00 94.59 A C +ATOM 1037 C ILE A 137 0.956 0.308 20.387 1.00 95.16 A C +ATOM 1038 O ILE A 137 2.099 0.405 19.954 1.00 94.88 A O +ATOM 1039 CB ILE A 137 -0.189 -1.381 18.930 1.00 94.03 A C +ATOM 1040 CG1 ILE A 137 -1.305 -1.586 17.896 1.00 91.90 A C +ATOM 1041 CG2 ILE A 137 -0.331 -2.352 20.080 1.00 91.80 A C +ATOM 1042 CD1 ILE A 137 -2.689 -1.219 18.388 1.00 86.07 A C +ATOM 1043 N GLY A 138 0.646 0.421 21.679 1.00 92.89 A N +ATOM 1044 CA GLY A 138 1.689 0.669 22.660 1.00 93.07 A C +ATOM 1045 C GLY A 138 2.106 2.126 22.688 1.00 94.55 A C +ATOM 1046 O GLY A 138 3.051 2.493 23.377 1.00 92.14 A O +ATOM 1047 N ARG A 139 1.383 2.957 21.940 1.00 93.15 A N +ATOM 1048 CA ARG A 139 1.669 4.383 21.825 1.00 94.10 A C +ATOM 1049 C ARG A 139 3.127 4.623 21.438 1.00 95.44 A C +ATOM 1050 O ARG A 139 3.773 5.567 21.909 1.00 93.62 A O +ATOM 1051 CB ARG A 139 1.341 5.125 23.129 1.00 91.27 A C +ATOM 1052 CG ARG A 139 -0.088 4.951 23.589 1.00 80.36 A C +ATOM 1053 CD ARG A 139 -0.581 6.145 24.384 1.00 74.09 A C +ATOM 1054 NE ARG A 139 -0.950 7.267 23.520 1.00 67.21 A N +ATOM 1055 CZ ARG A 139 -0.201 8.341 23.337 1.00 59.54 A C +ATOM 1056 NH1 ARG A 139 0.954 8.461 23.954 1.00 53.99 A N1+ +ATOM 1057 NH2 ARG A 139 -0.618 9.304 22.520 1.00 53.58 A N +ATOM 1058 N VAL A 140 3.641 3.760 20.575 1.00 95.42 A N +ATOM 1059 CA VAL A 140 5.011 3.891 20.089 1.00 96.26 A C +ATOM 1060 C VAL A 140 5.038 5.026 19.071 1.00 96.81 A C +ATOM 1061 O VAL A 140 4.227 5.056 18.145 1.00 96.07 A O +ATOM 1062 CB VAL A 140 5.463 2.591 19.393 1.00 95.58 A C +ATOM 1063 CG1 VAL A 140 6.856 2.765 18.812 1.00 93.16 A C +ATOM 1064 CG2 VAL A 140 5.450 1.440 20.393 1.00 93.34 A C +ATOM 1065 N THR A 141 5.958 5.966 19.247 1.00 96.96 A N +ATOM 1066 CA THR A 141 6.053 7.094 18.330 1.00 97.49 A C +ATOM 1067 C THR A 141 6.287 6.608 16.896 1.00 97.85 A C +ATOM 1068 O THR A 141 7.247 5.891 16.636 1.00 97.28 A O +ATOM 1069 CB THR A 141 7.210 8.026 18.732 1.00 96.96 A C +ATOM 1070 CG2 THR A 141 7.260 9.239 17.805 1.00 92.25 A C +ATOM 1071 OG1 THR A 141 7.007 8.477 20.076 1.00 93.23 A O +ATOM 1072 N PRO A 142 5.391 6.984 15.977 1.00 97.74 A N +ATOM 1073 CA PRO A 142 5.515 6.564 14.582 1.00 97.74 A C +ATOM 1074 C PRO A 142 6.777 7.125 13.929 1.00 97.95 A C +ATOM 1075 O PRO A 142 7.288 8.170 14.333 1.00 97.35 A O +ATOM 1076 CB PRO A 142 4.246 7.129 13.940 1.00 97.02 A C +ATOM 1077 CG PRO A 142 3.266 7.135 15.084 1.00 95.41 A C +ATOM 1078 CD PRO A 142 4.111 7.673 16.215 1.00 96.83 A C +ATOM 1079 N ILE A 143 7.256 6.426 12.922 1.00 97.77 A N +ATOM 1080 CA ILE A 143 8.474 6.835 12.246 1.00 97.86 A C +ATOM 1081 C ILE A 143 8.425 8.225 11.614 1.00 97.73 A C +ATOM 1082 O ILE A 143 9.401 8.968 11.680 1.00 96.89 A O +ATOM 1083 CB ILE A 143 8.909 5.782 11.202 1.00 97.45 A C +ATOM 1084 CG1 ILE A 143 10.346 6.055 10.761 1.00 95.50 A C +ATOM 1085 CG2 ILE A 143 7.957 5.772 10.015 1.00 94.88 A C +ATOM 1086 CD1 ILE A 143 10.975 4.916 9.973 1.00 92.29 A C +ATOM 1087 N PHE A 144 7.294 8.595 11.014 1.00 97.86 A N +ATOM 1088 CA PHE A 144 7.227 9.914 10.394 1.00 97.69 A C +ATOM 1089 C PHE A 144 7.278 11.023 11.444 1.00 97.37 A C +ATOM 1090 O PHE A 144 7.807 12.097 11.184 1.00 96.53 A O +ATOM 1091 CB PHE A 144 5.973 10.073 9.525 1.00 97.44 A C +ATOM 1092 CG PHE A 144 6.070 11.217 8.547 1.00 97.36 A C +ATOM 1093 CD1 PHE A 144 7.033 11.206 7.543 1.00 96.36 A C +ATOM 1094 CD2 PHE A 144 5.237 12.320 8.648 1.00 96.49 A C +ATOM 1095 CE1 PHE A 144 7.163 12.271 6.659 1.00 95.63 A C +ATOM 1096 CE2 PHE A 144 5.360 13.399 7.767 1.00 95.67 A C +ATOM 1097 CZ PHE A 144 6.329 13.369 6.775 1.00 96.08 A C +ATOM 1098 N ASP A 145 6.744 10.755 12.633 1.00 97.88 A N +ATOM 1099 CA ASP A 145 6.793 11.740 13.713 1.00 97.53 A C +ATOM 1100 C ASP A 145 8.249 11.970 14.101 1.00 97.41 A C +ATOM 1101 O ASP A 145 8.671 13.099 14.326 1.00 96.47 A O +ATOM 1102 CB ASP A 145 6.008 11.246 14.932 1.00 97.00 A C +ATOM 1103 CG ASP A 145 4.514 11.210 14.697 1.00 95.48 A C +ATOM 1104 OD1 ASP A 145 4.072 10.510 13.763 1.00 89.38 A O +ATOM 1105 OD2 ASP A 145 3.771 11.889 15.438 1.00 89.16 A O1- +ATOM 1106 N ASN A 146 9.014 10.889 14.157 1.00 97.57 A N +ATOM 1107 CA ASN A 146 10.425 11.012 14.504 1.00 97.39 A C +ATOM 1108 C ASN A 146 11.205 11.731 13.412 1.00 96.62 A C +ATOM 1109 O ASN A 146 12.146 12.472 13.699 1.00 95.43 A O +ATOM 1110 CB ASN A 146 11.035 9.630 14.773 1.00 97.62 A C +ATOM 1111 CG ASN A 146 10.680 9.095 16.143 1.00 97.19 A C +ATOM 1112 ND2 ASN A 146 10.473 7.787 16.237 1.00 89.14 A N +ATOM 1113 OD1 ASN A 146 10.602 9.847 17.116 1.00 90.05 A O +ATOM 1114 N ILE A 147 10.813 11.521 12.162 1.00 96.73 A N +ATOM 1115 CA ILE A 147 11.477 12.191 11.055 1.00 96.04 A C +ATOM 1116 C ILE A 147 11.162 13.690 11.102 1.00 95.27 A C +ATOM 1117 O ILE A 147 12.038 14.525 10.903 1.00 93.70 A O +ATOM 1118 CB ILE A 147 11.041 11.592 9.698 1.00 95.82 A C +ATOM 1119 CG1 ILE A 147 11.595 10.169 9.575 1.00 94.46 A C +ATOM 1120 CG2 ILE A 147 11.548 12.465 8.551 1.00 94.08 A C +ATOM 1121 CD1 ILE A 147 11.157 9.438 8.314 1.00 92.26 A C +ATOM 1122 N ILE A 148 9.903 14.020 11.385 1.00 95.53 A N +ATOM 1123 CA ILE A 148 9.492 15.416 11.490 1.00 94.53 A C +ATOM 1124 C ILE A 148 10.298 16.116 12.584 1.00 93.73 A C +ATOM 1125 O ILE A 148 10.724 17.261 12.422 1.00 91.61 A O +ATOM 1126 CB ILE A 148 7.990 15.527 11.831 1.00 93.32 A C +ATOM 1127 CG1 ILE A 148 7.150 15.118 10.618 1.00 85.70 A C +ATOM 1128 CG2 ILE A 148 7.641 16.949 12.266 1.00 84.14 A C +ATOM 1129 CD1 ILE A 148 5.659 15.020 10.915 1.00 81.11 A C +ATOM 1130 N SER A 149 10.512 15.416 13.682 1.00 94.45 A N +ATOM 1131 CA SER A 149 11.248 15.976 14.814 1.00 93.62 A C +ATOM 1132 C SER A 149 12.685 16.383 14.477 1.00 93.43 A C +ATOM 1133 O SER A 149 13.268 17.206 15.174 1.00 90.76 A O +ATOM 1134 CB SER A 149 11.262 14.989 15.982 1.00 92.12 A C +ATOM 1135 OG SER A 149 9.960 14.803 16.496 1.00 78.89 A O +ATOM 1136 N GLN A 150 13.224 15.813 13.413 1.00 93.24 A N +ATOM 1137 CA GLN A 150 14.590 16.161 13.010 1.00 92.39 A C +ATOM 1138 C GLN A 150 14.638 17.558 12.401 1.00 92.16 A C +ATOM 1139 O GLN A 150 15.699 18.173 12.329 1.00 87.91 A O +ATOM 1140 CB GLN A 150 15.130 15.144 12.005 1.00 90.33 A C +ATOM 1141 CG GLN A 150 15.181 13.718 12.523 1.00 86.68 A C +ATOM 1142 CD GLN A 150 15.883 12.782 11.562 1.00 86.52 A C +ATOM 1143 NE2 GLN A 150 16.273 11.611 12.053 1.00 77.19 A N +ATOM 1144 OE1 GLN A 150 16.084 13.101 10.387 1.00 79.39 A O +ATOM 1145 N GLY A 151 13.479 18.051 11.960 1.00 91.31 A N +ATOM 1146 CA GLY A 151 13.408 19.373 11.369 1.00 91.14 A C +ATOM 1147 C GLY A 151 14.157 19.557 10.061 1.00 92.16 A C +ATOM 1148 O GLY A 151 14.604 20.661 9.751 1.00 88.44 A O +ATOM 1149 N VAL A 152 14.276 18.482 9.277 1.00 91.81 A N +ATOM 1150 CA VAL A 152 14.983 18.567 8.005 1.00 91.86 A C +ATOM 1151 C VAL A 152 14.092 18.552 6.774 1.00 92.95 A C +ATOM 1152 O VAL A 152 14.508 18.988 5.702 1.00 90.37 A O +ATOM 1153 CB VAL A 152 16.015 17.420 7.865 1.00 88.85 A C +ATOM 1154 CG1 VAL A 152 17.061 17.520 8.972 1.00 80.46 A C +ATOM 1155 CG2 VAL A 152 15.312 16.072 7.912 1.00 81.10 A C +ATOM 1156 N LEU A 153 12.859 18.060 6.910 1.00 92.20 A N +ATOM 1157 CA LEU A 153 11.954 17.998 5.771 1.00 93.07 A C +ATOM 1158 C LEU A 153 11.488 19.374 5.318 1.00 92.73 A C +ATOM 1159 O LEU A 153 11.249 20.263 6.134 1.00 90.35 A O +ATOM 1160 CB LEU A 153 10.735 17.132 6.098 1.00 92.24 A C +ATOM 1161 CG LEU A 153 11.001 15.650 6.402 1.00 92.02 A C +ATOM 1162 CD1 LEU A 153 9.667 14.958 6.652 1.00 89.70 A C +ATOM 1163 CD2 LEU A 153 11.732 15.008 5.238 1.00 89.09 A C +ATOM 1164 N LYS A 154 11.337 19.539 4.015 1.00 93.82 A N +ATOM 1165 CA LYS A 154 10.884 20.796 3.442 1.00 93.67 A C +ATOM 1166 C LYS A 154 9.435 21.077 3.829 1.00 93.66 A C +ATOM 1167 O LYS A 154 9.067 22.217 4.111 1.00 90.69 A O +ATOM 1168 CB LYS A 154 11.015 20.765 1.921 1.00 91.66 A C +ATOM 1169 CG LYS A 154 10.572 22.039 1.232 1.00 85.00 A C +ATOM 1170 CD LYS A 154 10.750 21.940 -0.276 1.00 81.62 A C +ATOM 1171 CE LYS A 154 10.300 23.212 -0.962 1.00 73.54 A C +ATOM 1172 NZ LYS A 154 10.460 23.140 -2.449 1.00 65.01 A N1+ +ATOM 1173 N GLU A 155 8.625 20.029 3.842 1.00 95.14 A N +ATOM 1174 CA GLU A 155 7.220 20.148 4.210 1.00 95.14 A C +ATOM 1175 C GLU A 155 6.812 18.990 5.104 1.00 95.80 A C +ATOM 1176 O GLU A 155 7.358 17.893 4.991 1.00 94.46 A O +ATOM 1177 CB GLU A 155 6.325 20.148 2.974 1.00 92.95 A C +ATOM 1178 CG GLU A 155 6.501 21.331 2.041 1.00 84.44 A C +ATOM 1179 CD GLU A 155 5.577 21.233 0.843 1.00 83.78 A C +ATOM 1180 OE1 GLU A 155 4.343 21.227 1.033 1.00 77.80 A O +ATOM 1181 OE2 GLU A 155 6.087 21.160 -0.288 1.00 76.53 A O1- +ATOM 1182 N ASP A 156 5.856 19.231 5.974 1.00 95.51 A N +ATOM 1183 CA ASP A 156 5.362 18.210 6.890 1.00 95.95 A C +ATOM 1184 C ASP A 156 4.309 17.369 6.161 1.00 96.62 A C +ATOM 1185 O ASP A 156 3.143 17.304 6.563 1.00 95.82 A O +ATOM 1186 CB ASP A 156 4.741 18.911 8.108 1.00 94.49 A C +ATOM 1187 CG ASP A 156 4.398 17.960 9.226 1.00 91.08 A C +ATOM 1188 OD1 ASP A 156 4.585 16.740 9.067 1.00 85.67 A O +ATOM 1189 OD2 ASP A 156 3.926 18.440 10.284 1.00 85.42 A O1- +ATOM 1190 N VAL A 157 4.737 16.735 5.073 1.00 96.37 A N +ATOM 1191 CA VAL A 157 3.842 15.911 4.260 1.00 96.72 A C +ATOM 1192 C VAL A 157 4.600 14.747 3.633 1.00 97.19 A C +ATOM 1193 O VAL A 157 5.837 14.730 3.637 1.00 96.36 A O +ATOM 1194 CB VAL A 157 3.201 16.722 3.104 1.00 95.24 A C +ATOM 1195 CG1 VAL A 157 2.664 18.061 3.602 1.00 90.94 A C +ATOM 1196 CG2 VAL A 157 4.244 16.969 2.006 1.00 90.80 A C +ATOM 1197 N PHE A 158 3.870 13.790 3.089 1.00 97.34 A N +ATOM 1198 CA PHE A 158 4.472 12.687 2.351 1.00 97.77 A C +ATOM 1199 C PHE A 158 3.457 12.306 1.279 1.00 98.04 A C +ATOM 1200 O PHE A 158 2.250 12.452 1.480 1.00 97.80 A O +ATOM 1201 CB PHE A 158 4.855 11.496 3.248 1.00 97.69 A C +ATOM 1202 CG PHE A 158 3.724 10.891 4.051 1.00 97.96 A C +ATOM 1203 CD1 PHE A 158 2.895 9.924 3.493 1.00 97.54 A C +ATOM 1204 CD2 PHE A 158 3.535 11.247 5.382 1.00 97.40 A C +ATOM 1205 CE1 PHE A 158 1.888 9.333 4.246 1.00 97.13 A C +ATOM 1206 CE2 PHE A 158 2.529 10.666 6.141 1.00 97.17 A C +ATOM 1207 CZ PHE A 158 1.700 9.700 5.577 1.00 97.51 A C +ATOM 1208 N SER A 159 3.950 11.858 0.121 1.00 97.81 A N +ATOM 1209 CA SER A 159 3.066 11.546 -0.995 1.00 97.82 A C +ATOM 1210 C SER A 159 3.300 10.163 -1.585 1.00 97.93 A C +ATOM 1211 O SER A 159 4.406 9.630 -1.520 1.00 97.18 A O +ATOM 1212 CB SER A 159 3.234 12.598 -2.092 1.00 97.03 A C +ATOM 1213 OG SER A 159 3.032 13.900 -1.578 1.00 91.68 A O +ATOM 1214 N PHE A 160 2.253 9.601 -2.172 1.00 98.01 A N +ATOM 1215 CA PHE A 160 2.310 8.271 -2.758 1.00 98.25 A C +ATOM 1216 C PHE A 160 1.939 8.232 -4.237 1.00 98.23 A C +ATOM 1217 O PHE A 160 0.938 8.816 -4.646 1.00 97.52 A O +ATOM 1218 CB PHE A 160 1.362 7.306 -2.046 1.00 97.84 A C +ATOM 1219 CG PHE A 160 1.902 6.732 -0.758 1.00 97.84 A C +ATOM 1220 CD1 PHE A 160 2.055 7.528 0.372 1.00 96.54 A C +ATOM 1221 CD2 PHE A 160 2.217 5.386 -0.675 1.00 96.43 A C +ATOM 1222 CE1 PHE A 160 2.525 6.983 1.568 1.00 95.10 A C +ATOM 1223 CE2 PHE A 160 2.686 4.833 0.513 1.00 95.44 A C +ATOM 1224 CZ PHE A 160 2.834 5.625 1.640 1.00 96.27 A C +ATOM 1225 N TYR A 161 2.738 7.513 -4.996 1.00 97.88 A N +ATOM 1226 CA TYR A 161 2.493 7.262 -6.406 1.00 97.61 A C +ATOM 1227 C TYR A 161 2.524 5.746 -6.551 1.00 97.55 A C +ATOM 1228 O TYR A 161 3.527 5.105 -6.227 1.00 96.71 A O +ATOM 1229 CB TYR A 161 3.582 7.867 -7.291 1.00 97.11 A C +ATOM 1230 CG TYR A 161 3.549 7.338 -8.708 1.00 96.60 A C +ATOM 1231 CD1 TYR A 161 2.440 7.557 -9.533 1.00 95.51 A C +ATOM 1232 CD2 TYR A 161 4.604 6.592 -9.235 1.00 95.69 A C +ATOM 1233 CE1 TYR A 161 2.379 7.043 -10.831 1.00 94.56 A C +ATOM 1234 CE2 TYR A 161 4.563 6.083 -10.530 1.00 94.75 A C +ATOM 1235 CZ TYR A 161 3.446 6.305 -11.314 1.00 94.71 A C +ATOM 1236 OH TYR A 161 3.397 5.800 -12.598 1.00 93.10 A O +ATOM 1237 N TYR A 162 1.437 5.160 -7.025 1.00 97.63 A N +ATOM 1238 CA TYR A 162 1.358 3.720 -7.257 1.00 97.59 A C +ATOM 1239 C TYR A 162 1.139 3.543 -8.749 1.00 97.12 A C +ATOM 1240 O TYR A 162 0.129 3.995 -9.293 1.00 95.88 A O +ATOM 1241 CB TYR A 162 0.189 3.091 -6.493 1.00 97.34 A C +ATOM 1242 CG TYR A 162 0.456 2.780 -5.025 1.00 97.57 A C +ATOM 1243 CD1 TYR A 162 1.710 2.943 -4.459 1.00 96.63 A C +ATOM 1244 CD2 TYR A 162 -0.576 2.291 -4.221 1.00 96.57 A C +ATOM 1245 CE1 TYR A 162 1.942 2.622 -3.118 1.00 96.27 A C +ATOM 1246 CE2 TYR A 162 -0.355 1.970 -2.890 1.00 96.31 A C +ATOM 1247 CZ TYR A 162 0.903 2.135 -2.334 1.00 96.99 A C +ATOM 1248 OH TYR A 162 1.114 1.803 -1.016 1.00 96.31 A O +ATOM 1249 N ASN A 163 2.072 2.897 -9.423 1.00 95.81 A N +ATOM 1250 CA ASN A 163 1.962 2.692 -10.856 1.00 95.11 A C +ATOM 1251 C ASN A 163 1.134 1.447 -11.167 1.00 94.28 A C +ATOM 1252 O ASN A 163 0.870 0.627 -10.280 1.00 92.04 A O +ATOM 1253 CB ASN A 163 3.359 2.539 -11.464 1.00 94.05 A C +ATOM 1254 CG ASN A 163 3.372 2.709 -12.972 1.00 92.92 A C +ATOM 1255 ND2 ASN A 163 4.530 2.462 -13.585 1.00 88.28 A N +ATOM 1256 OD1 ASN A 163 2.363 3.064 -13.589 1.00 88.85 A O +ATOM 1257 N ARG A 164 0.726 1.314 -12.416 1.00 93.90 A N +ATOM 1258 CA ARG A 164 -0.021 0.151 -12.858 1.00 92.83 A C +ATOM 1259 C ARG A 164 1.017 -0.899 -13.214 1.00 91.75 A C +ATOM 1260 O ARG A 164 2.085 -0.572 -13.721 1.00 86.12 A O +ATOM 1261 CB ARG A 164 -0.878 0.516 -14.078 1.00 89.68 A C +ATOM 1262 CG ARG A 164 -1.880 1.623 -13.784 1.00 78.19 A C +ATOM 1263 CD ARG A 164 -2.605 2.091 -15.030 1.00 75.06 A C +ATOM 1264 NE ARG A 164 -3.373 3.307 -14.769 1.00 67.29 A N +ATOM 1265 CZ ARG A 164 -4.489 3.352 -14.051 1.00 60.40 A C +ATOM 1266 NH1 ARG A 164 -5.002 2.235 -13.537 1.00 55.21 A N1+ +ATOM 1267 NH2 ARG A 164 -5.106 4.499 -13.838 1.00 53.85 A N +ATOM 1268 N ASP A 165 0.719 -2.157 -12.937 1.00 87.48 A N +ATOM 1269 CA ASP A 165 1.666 -3.227 -13.189 1.00 84.43 A C +ATOM 1270 C ASP A 165 2.009 -3.361 -14.665 1.00 82.60 A C +ATOM 1271 O ASP A 165 1.174 -3.124 -15.538 1.00 75.10 A O +ATOM 1272 CB ASP A 165 1.134 -4.561 -12.662 1.00 79.05 A C +ATOM 1273 CG ASP A 165 2.197 -5.642 -12.594 1.00 74.96 A C +ATOM 1274 OD1 ASP A 165 3.338 -5.333 -12.203 1.00 68.84 A O +ATOM 1275 OD2 ASP A 165 1.889 -6.798 -12.930 1.00 70.20 A O1- +ATOM 1276 N SER A 166 3.258 -3.739 -14.930 1.00 81.15 A N +ATOM 1277 CA SER A 166 3.738 -3.891 -16.292 1.00 76.98 A C +ATOM 1278 C SER A 166 4.821 -4.962 -16.319 1.00 77.72 A C +ATOM 1279 O SER A 166 5.599 -5.083 -15.377 1.00 69.32 A O +ATOM 1280 CB SER A 166 4.315 -2.573 -16.800 1.00 67.83 A C +ATOM 1281 OG SER A 166 4.943 -2.748 -18.060 1.00 61.33 A O +ATOM 1282 N GLU A 167 4.849 -5.726 -17.387 1.00 74.20 A N +ATOM 1283 CA GLU A 167 5.857 -6.769 -17.519 1.00 73.05 A C +ATOM 1284 C GLU A 167 7.208 -6.143 -17.866 1.00 74.59 A C +ATOM 1285 O GLU A 167 8.230 -6.826 -17.865 1.00 68.46 A O +ATOM 1286 CB GLU A 167 5.451 -7.768 -18.593 1.00 67.06 A C +ATOM 1287 CG GLU A 167 4.281 -8.644 -18.199 1.00 60.04 A C +ATOM 1288 CD GLU A 167 3.964 -9.706 -19.245 1.00 54.17 A C +ATOM 1289 OE1 GLU A 167 4.866 -10.501 -19.577 1.00 49.96 A O +ATOM 1290 OE2 GLU A 167 2.817 -9.728 -19.726 1.00 52.62 A O1- +ATOM 1291 N ASN A 168 7.193 -4.854 -18.154 1.00 77.51 A N +ATOM 1292 CA ASN A 168 8.411 -4.124 -18.474 1.00 76.72 A C +ATOM 1293 C ASN A 168 9.188 -3.893 -17.175 1.00 77.82 A C +ATOM 1294 O ASN A 168 8.774 -3.109 -16.329 1.00 72.81 A O +ATOM 1295 CB ASN A 168 8.065 -2.778 -19.125 1.00 70.50 A C +ATOM 1296 CG ASN A 168 9.276 -2.094 -19.710 1.00 63.77 A C +ATOM 1297 ND2 ASN A 168 9.145 -1.617 -20.936 1.00 57.97 A N +ATOM 1298 OD1 ASN A 168 10.326 -1.994 -19.072 1.00 58.81 A O +ATOM 1299 N SER A 169 10.317 -4.581 -17.042 1.00 75.45 A N +ATOM 1300 CA SER A 169 11.132 -4.466 -15.841 1.00 74.95 A C +ATOM 1301 C SER A 169 11.694 -3.073 -15.584 1.00 77.61 A C +ATOM 1302 O SER A 169 12.191 -2.797 -14.492 1.00 70.85 A O +ATOM 1303 CB SER A 169 12.290 -5.473 -15.903 1.00 67.66 A C +ATOM 1304 OG SER A 169 13.129 -5.208 -17.004 1.00 60.56 A O +ATOM 1305 N GLN A 170 11.615 -2.203 -16.573 1.00 79.43 A N +ATOM 1306 CA GLN A 170 12.121 -0.847 -16.418 1.00 80.20 A C +ATOM 1307 C GLN A 170 11.053 0.106 -15.892 1.00 82.68 A C +ATOM 1308 O GLN A 170 11.329 1.275 -15.623 1.00 76.73 A O +ATOM 1309 CB GLN A 170 12.652 -0.329 -17.758 1.00 74.60 A C +ATOM 1310 CG GLN A 170 13.774 -1.160 -18.347 1.00 65.73 A C +ATOM 1311 CD GLN A 170 14.258 -0.619 -19.669 1.00 57.92 A C +ATOM 1312 NE2 GLN A 170 14.101 -1.403 -20.723 1.00 52.77 A N +ATOM 1313 OE1 GLN A 170 14.769 0.495 -19.751 1.00 53.90 A O +ATOM 1314 N SER A 171 9.852 -0.385 -15.742 1.00 84.32 A N +ATOM 1315 CA SER A 171 8.739 0.422 -15.263 1.00 85.84 A C +ATOM 1316 C SER A 171 8.815 0.648 -13.753 1.00 87.90 A C +ATOM 1317 O SER A 171 9.018 -0.297 -12.990 1.00 83.16 A O +ATOM 1318 CB SER A 171 7.413 -0.245 -15.621 1.00 78.30 A C +ATOM 1319 OG SER A 171 6.321 0.565 -15.264 1.00 68.39 A O +ATOM 1320 N LEU A 172 8.643 1.890 -13.333 1.00 88.44 A N +ATOM 1321 CA LEU A 172 8.667 2.238 -11.917 1.00 90.60 A C +ATOM 1322 C LEU A 172 7.396 1.699 -11.245 1.00 92.01 A C +ATOM 1323 O LEU A 172 6.292 2.028 -11.652 1.00 88.79 A O +ATOM 1324 CB LEU A 172 8.725 3.754 -11.755 1.00 86.54 A C +ATOM 1325 CG LEU A 172 8.687 4.314 -10.331 1.00 85.23 A C +ATOM 1326 CD1 LEU A 172 9.922 3.871 -9.568 1.00 80.67 A C +ATOM 1327 CD2 LEU A 172 8.614 5.837 -10.388 1.00 80.24 A C +ATOM 1328 N GLY A 173 7.567 0.887 -10.216 1.00 93.37 A N +ATOM 1329 CA GLY A 173 6.420 0.314 -9.527 1.00 94.08 A C +ATOM 1330 C GLY A 173 5.640 1.335 -8.725 1.00 95.24 A C +ATOM 1331 O GLY A 173 4.417 1.257 -8.611 1.00 93.88 A O +ATOM 1332 N GLY A 174 6.346 2.297 -8.160 1.00 95.94 A N +ATOM 1333 CA GLY A 174 5.705 3.313 -7.358 1.00 96.23 A C +ATOM 1334 C GLY A 174 6.763 4.177 -6.700 1.00 96.74 A C +ATOM 1335 O GLY A 174 7.957 3.923 -6.837 1.00 95.66 A O +ATOM 1336 N GLN A 175 6.320 5.196 -5.986 1.00 97.24 A N +ATOM 1337 CA GLN A 175 7.250 6.111 -5.335 1.00 97.54 A C +ATOM 1338 C GLN A 175 6.607 6.826 -4.154 1.00 97.88 A C +ATOM 1339 O GLN A 175 5.439 7.219 -4.219 1.00 97.44 A O +ATOM 1340 CB GLN A 175 7.729 7.158 -6.338 1.00 96.24 A C +ATOM 1341 CG GLN A 175 8.673 8.214 -5.763 1.00 92.81 A C +ATOM 1342 CD GLN A 175 8.708 9.478 -6.610 1.00 92.99 A C +ATOM 1343 NE2 GLN A 175 9.866 9.795 -7.173 1.00 81.00 A N +ATOM 1344 OE1 GLN A 175 7.694 10.152 -6.754 1.00 84.07 A O +ATOM 1345 N ILE A 176 7.380 6.978 -3.099 1.00 97.46 A N +ATOM 1346 CA ILE A 176 6.930 7.716 -1.935 1.00 97.38 A C +ATOM 1347 C ILE A 176 7.880 8.902 -1.820 1.00 97.40 A C +ATOM 1348 O ILE A 176 9.089 8.748 -1.998 1.00 96.46 A O +ATOM 1349 CB ILE A 176 7.046 6.895 -0.629 1.00 95.80 A C +ATOM 1350 CG1 ILE A 176 6.100 5.698 -0.680 1.00 84.37 A C +ATOM 1351 CG2 ILE A 176 6.723 7.784 0.568 1.00 83.74 A C +ATOM 1352 CD1 ILE A 176 6.227 4.795 0.532 1.00 83.94 A C +ATOM 1353 N VAL A 177 7.336 10.078 -1.549 1.00 97.54 A N +ATOM 1354 CA VAL A 177 8.159 11.259 -1.356 1.00 97.49 A C +ATOM 1355 C VAL A 177 7.928 11.748 0.066 1.00 97.62 A C +ATOM 1356 O VAL A 177 6.794 12.027 0.455 1.00 97.19 A O +ATOM 1357 CB VAL A 177 7.793 12.392 -2.348 1.00 96.91 A C +ATOM 1358 CG1 VAL A 177 8.670 13.612 -2.072 1.00 94.60 A C +ATOM 1359 CG2 VAL A 177 7.995 11.914 -3.781 1.00 94.72 A C +ATOM 1360 N LEU A 178 9.001 11.823 0.833 1.00 96.92 A N +ATOM 1361 CA LEU A 178 8.912 12.317 2.196 1.00 96.75 A C +ATOM 1362 C LEU A 178 9.298 13.793 2.155 1.00 96.32 A C +ATOM 1363 O LEU A 178 10.362 14.147 1.650 1.00 94.82 A O +ATOM 1364 CB LEU A 178 9.885 11.551 3.101 1.00 96.49 A C +ATOM 1365 CG LEU A 178 9.708 10.028 3.141 1.00 95.71 A C +ATOM 1366 CD1 LEU A 178 10.802 9.404 4.018 1.00 93.86 A C +ATOM 1367 CD2 LEU A 178 8.336 9.682 3.685 1.00 93.21 A C +ATOM 1368 N GLY A 179 8.411 14.647 2.666 1.00 96.75 A N +ATOM 1369 CA GLY A 179 8.690 16.069 2.680 1.00 96.57 A C +ATOM 1370 C GLY A 179 8.172 16.853 1.491 1.00 96.60 A C +ATOM 1371 O GLY A 179 8.507 18.023 1.329 1.00 94.94 A O +ATOM 1372 N GLY A 180 7.359 16.217 0.657 1.00 96.42 A N +ATOM 1373 CA GLY A 180 6.823 16.900 -0.504 1.00 96.53 A C +ATOM 1374 C GLY A 180 6.069 15.981 -1.448 1.00 97.40 A C +ATOM 1375 O GLY A 180 5.607 14.917 -1.040 1.00 96.74 A O +ATOM 1376 N SER A 181 5.956 16.391 -2.705 1.00 96.45 A N +ATOM 1377 CA SER A 181 5.270 15.607 -3.724 1.00 96.47 A C +ATOM 1378 C SER A 181 6.105 15.686 -5.000 1.00 96.36 A C +ATOM 1379 O SER A 181 7.004 16.524 -5.117 1.00 94.11 A O +ATOM 1380 CB SER A 181 3.859 16.163 -3.973 1.00 95.09 A C +ATOM 1381 OG SER A 181 3.915 17.516 -4.370 1.00 87.70 A O +ATOM 1382 N ASP A 182 5.799 14.813 -5.961 1.00 96.61 A N +ATOM 1383 CA ASP A 182 6.549 14.780 -7.210 1.00 96.73 A C +ATOM 1384 C ASP A 182 5.669 15.125 -8.415 1.00 96.97 A C +ATOM 1385 O ASP A 182 4.893 14.285 -8.878 1.00 95.99 A O +ATOM 1386 CB ASP A 182 7.167 13.389 -7.408 1.00 95.94 A C +ATOM 1387 CG ASP A 182 8.174 13.351 -8.538 1.00 95.04 A C +ATOM 1388 OD1 ASP A 182 8.218 14.291 -9.355 1.00 92.60 A O +ATOM 1389 OD2 ASP A 182 8.938 12.361 -8.610 1.00 91.77 A O1- +ATOM 1390 N PRO A 183 5.802 16.333 -8.950 1.00 96.56 A N +ATOM 1391 CA PRO A 183 5.021 16.790 -10.105 1.00 96.16 A C +ATOM 1392 C PRO A 183 5.149 15.894 -11.338 1.00 96.23 A C +ATOM 1393 O PRO A 183 4.301 15.941 -12.232 1.00 94.52 A O +ATOM 1394 CB PRO A 183 5.568 18.191 -10.357 1.00 94.84 A C +ATOM 1395 CG PRO A 183 5.972 18.647 -8.987 1.00 92.29 A C +ATOM 1396 CD PRO A 183 6.655 17.419 -8.435 1.00 95.26 A C +ATOM 1397 N GLN A 184 6.191 15.088 -11.388 1.00 96.06 A N +ATOM 1398 CA GLN A 184 6.387 14.194 -12.519 1.00 95.54 A C +ATOM 1399 C GLN A 184 5.346 13.075 -12.542 1.00 95.68 A C +ATOM 1400 O GLN A 184 5.138 12.425 -13.569 1.00 92.78 A O +ATOM 1401 CB GLN A 184 7.791 13.570 -12.484 1.00 94.15 A C +ATOM 1402 CG GLN A 184 8.919 14.560 -12.721 1.00 83.92 A C +ATOM 1403 CD GLN A 184 8.831 15.222 -14.083 1.00 76.30 A C +ATOM 1404 NE2 GLN A 184 8.863 16.549 -14.100 1.00 65.42 A N +ATOM 1405 OE1 GLN A 184 8.739 14.549 -15.114 1.00 68.12 A O +ATOM 1406 N HIS A 185 4.692 12.856 -11.401 1.00 96.01 A N +ATOM 1407 CA HIS A 185 3.718 11.774 -11.323 1.00 96.48 A C +ATOM 1408 C HIS A 185 2.257 12.176 -11.134 1.00 96.83 A C +ATOM 1409 O HIS A 185 1.400 11.330 -10.864 1.00 95.72 A O +ATOM 1410 CB HIS A 185 4.144 10.788 -10.239 1.00 96.08 A C +ATOM 1411 CG HIS A 185 5.395 10.046 -10.595 1.00 95.21 A C +ATOM 1412 CD2 HIS A 185 6.618 10.016 -10.019 1.00 85.07 A C +ATOM 1413 ND1 HIS A 185 5.487 9.252 -11.720 1.00 83.67 A N +ATOM 1414 CE1 HIS A 185 6.721 8.770 -11.821 1.00 87.45 A C +ATOM 1415 NE2 HIS A 185 7.422 9.213 -10.799 1.00 89.36 A N +ATOM 1416 N TYR A 186 1.960 13.453 -11.315 1.00 96.46 A N +ATOM 1417 CA TYR A 186 0.575 13.904 -11.269 1.00 96.65 A C +ATOM 1418 C TYR A 186 0.432 15.135 -12.165 1.00 96.47 A C +ATOM 1419 O TYR A 186 1.416 15.807 -12.473 1.00 94.72 A O +ATOM 1420 CB TYR A 186 0.108 14.224 -9.844 1.00 96.18 A C +ATOM 1421 CG TYR A 186 0.743 15.439 -9.193 1.00 96.78 A C +ATOM 1422 CD1 TYR A 186 1.886 15.312 -8.403 1.00 95.36 A C +ATOM 1423 CD2 TYR A 186 0.177 16.708 -9.337 1.00 95.47 A C +ATOM 1424 CE1 TYR A 186 2.458 16.413 -7.776 1.00 94.40 A C +ATOM 1425 CE2 TYR A 186 0.747 17.823 -8.721 1.00 94.88 A C +ATOM 1426 CZ TYR A 186 1.890 17.675 -7.940 1.00 95.10 A C +ATOM 1427 OH TYR A 186 2.445 18.768 -7.320 1.00 93.37 A O +ATOM 1428 N GLU A 187 -0.792 15.403 -12.588 1.00 96.34 A N +ATOM 1429 CA GLU A 187 -1.054 16.559 -13.425 1.00 95.74 A C +ATOM 1430 C GLU A 187 -2.179 17.378 -12.825 1.00 96.08 A C +ATOM 1431 O GLU A 187 -3.000 16.860 -12.077 1.00 92.68 A O +ATOM 1432 CB GLU A 187 -1.403 16.122 -14.851 1.00 92.03 A C +ATOM 1433 CG GLU A 187 -2.585 15.178 -14.971 1.00 83.40 A C +ATOM 1434 CD GLU A 187 -2.798 14.730 -16.407 1.00 84.25 A C +ATOM 1435 OE1 GLU A 187 -1.907 14.048 -16.956 1.00 79.02 A O +ATOM 1436 OE2 GLU A 187 -3.852 15.063 -16.987 1.00 78.33 A O1- +ATOM 1437 N GLY A 188 -2.201 18.664 -13.154 1.00 94.63 A N +ATOM 1438 CA GLY A 188 -3.224 19.525 -12.610 1.00 94.14 A C +ATOM 1439 C GLY A 188 -2.843 19.922 -11.193 1.00 95.24 A C +ATOM 1440 O GLY A 188 -1.689 19.789 -10.792 1.00 93.04 A O +ATOM 1441 N ASN A 189 -3.829 20.402 -10.445 1.00 94.71 A N +ATOM 1442 CA ASN A 189 -3.585 20.811 -9.067 1.00 95.00 A C +ATOM 1443 C ASN A 189 -4.226 19.844 -8.071 1.00 96.24 A C +ATOM 1444 O ASN A 189 -5.157 19.123 -8.405 1.00 94.59 A O +ATOM 1445 CB ASN A 189 -4.152 22.209 -8.823 1.00 92.16 A C +ATOM 1446 CG ASN A 189 -3.539 23.252 -9.729 1.00 87.03 A C +ATOM 1447 ND2 ASN A 189 -4.381 23.965 -10.464 1.00 76.17 A N +ATOM 1448 OD1 ASN A 189 -2.320 23.428 -9.766 1.00 76.74 A O +ATOM 1449 N PHE A 190 -3.706 19.853 -6.857 1.00 96.22 A N +ATOM 1450 CA PHE A 190 -4.269 19.021 -5.807 1.00 96.59 A C +ATOM 1451 C PHE A 190 -5.588 19.609 -5.339 1.00 96.53 A C +ATOM 1452 O PHE A 190 -5.757 20.833 -5.315 1.00 94.92 A O +ATOM 1453 CB PHE A 190 -3.336 18.971 -4.595 1.00 96.17 A C +ATOM 1454 CG PHE A 190 -2.191 18.001 -4.726 1.00 97.05 A C +ATOM 1455 CD1 PHE A 190 -2.422 16.632 -4.711 1.00 95.88 A C +ATOM 1456 CD2 PHE A 190 -0.885 18.461 -4.816 1.00 95.72 A C +ATOM 1457 CE1 PHE A 190 -1.365 15.725 -4.795 1.00 95.29 A C +ATOM 1458 CE2 PHE A 190 0.179 17.567 -4.897 1.00 95.48 A C +ATOM 1459 CZ PHE A 190 -0.058 16.197 -4.885 1.00 96.45 A C +ATOM 1460 N HIS A 191 -6.516 18.737 -4.994 1.00 97.37 A N +ATOM 1461 CA HIS A 191 -7.777 19.162 -4.395 1.00 97.17 A C +ATOM 1462 C HIS A 191 -7.729 18.496 -3.033 1.00 97.46 A C +ATOM 1463 O HIS A 191 -7.520 17.285 -2.938 1.00 96.83 A O +ATOM 1464 CB HIS A 191 -8.975 18.684 -5.213 1.00 96.25 A C +ATOM 1465 CG HIS A 191 -9.153 19.436 -6.492 1.00 84.14 A C +ATOM 1466 CD2 HIS A 191 -9.769 20.606 -6.762 1.00 70.88 A C +ATOM 1467 ND1 HIS A 191 -8.602 19.014 -7.684 1.00 70.72 A N +ATOM 1468 CE1 HIS A 191 -8.879 19.896 -8.628 1.00 66.33 A C +ATOM 1469 NE2 HIS A 191 -9.584 20.877 -8.096 1.00 68.32 A N +ATOM 1470 N TYR A 192 -7.877 19.286 -1.995 1.00 97.67 A N +ATOM 1471 CA TYR A 192 -7.780 18.789 -0.634 1.00 97.56 A C +ATOM 1472 C TYR A 192 -9.088 18.561 0.099 1.00 97.41 A C +ATOM 1473 O TYR A 192 -10.079 19.248 -0.137 1.00 96.26 A O +ATOM 1474 CB TYR A 192 -6.922 19.747 0.194 1.00 97.04 A C +ATOM 1475 CG TYR A 192 -5.487 19.862 -0.259 1.00 97.22 A C +ATOM 1476 CD1 TYR A 192 -4.536 18.932 0.146 1.00 96.34 A C +ATOM 1477 CD2 TYR A 192 -5.079 20.899 -1.094 1.00 96.34 A C +ATOM 1478 CE1 TYR A 192 -3.205 19.028 -0.262 1.00 95.83 A C +ATOM 1479 CE2 TYR A 192 -3.757 21.006 -1.517 1.00 95.97 A C +ATOM 1480 CZ TYR A 192 -2.821 20.070 -1.093 1.00 96.44 A C +ATOM 1481 OH TYR A 192 -1.510 20.170 -1.492 1.00 95.41 A O +ATOM 1482 N ILE A 193 -9.059 17.593 0.996 1.00 97.49 A N +ATOM 1483 CA ILE A 193 -10.198 17.270 1.844 1.00 97.45 A C +ATOM 1484 C ILE A 193 -9.647 17.175 3.260 1.00 97.68 A C +ATOM 1485 O ILE A 193 -8.682 16.453 3.510 1.00 97.07 A O +ATOM 1486 CB ILE A 193 -10.852 15.914 1.471 1.00 96.79 A C +ATOM 1487 CG1 ILE A 193 -11.296 15.915 0.005 1.00 91.16 A C +ATOM 1488 CG2 ILE A 193 -12.064 15.680 2.367 1.00 91.36 A C +ATOM 1489 CD1 ILE A 193 -10.227 15.478 -0.965 1.00 84.42 A C +ATOM 1490 N ASN A 194 -10.243 17.922 4.176 1.00 97.45 A N +ATOM 1491 CA ASN A 194 -9.792 17.901 5.565 1.00 97.35 A C +ATOM 1492 C ASN A 194 -10.116 16.576 6.233 1.00 97.69 A C +ATOM 1493 O ASN A 194 -11.128 15.944 5.917 1.00 96.92 A O +ATOM 1494 CB ASN A 194 -10.474 19.017 6.356 1.00 96.36 A C +ATOM 1495 CG ASN A 194 -10.026 20.399 5.934 1.00 94.01 A C +ATOM 1496 ND2 ASN A 194 -8.864 20.480 5.298 1.00 84.66 A N +ATOM 1497 OD1 ASN A 194 -10.704 21.392 6.200 1.00 85.83 A O +ATOM 1498 N LEU A 195 -9.260 16.160 7.152 1.00 97.44 A N +ATOM 1499 CA LEU A 195 -9.506 14.931 7.895 1.00 97.38 A C +ATOM 1500 C LEU A 195 -10.690 15.195 8.817 1.00 96.71 A C +ATOM 1501 O LEU A 195 -10.910 16.322 9.242 1.00 94.73 A O +ATOM 1502 CB LEU A 195 -8.286 14.548 8.732 1.00 96.80 A C +ATOM 1503 CG LEU A 195 -6.989 14.262 7.974 1.00 95.69 A C +ATOM 1504 CD1 LEU A 195 -5.896 13.868 8.976 1.00 94.43 A C +ATOM 1505 CD2 LEU A 195 -7.210 13.143 6.972 1.00 93.92 A C +ATOM 1506 N ILE A 196 -11.444 14.149 9.111 1.00 96.41 A N +ATOM 1507 CA ILE A 196 -12.581 14.278 10.012 1.00 95.15 A C +ATOM 1508 C ILE A 196 -12.075 14.697 11.381 1.00 93.98 A C +ATOM 1509 O ILE A 196 -12.696 15.503 12.071 1.00 88.57 A O +ATOM 1510 CB ILE A 196 -13.337 12.937 10.119 1.00 93.02 A C +ATOM 1511 CG1 ILE A 196 -13.972 12.608 8.772 1.00 85.41 A C +ATOM 1512 CG2 ILE A 196 -14.396 13.009 11.212 1.00 83.60 A C +ATOM 1513 CD1 ILE A 196 -14.595 11.229 8.709 1.00 78.87 A C +ATOM 1514 N LYS A 197 -10.934 14.163 11.756 1.00 93.16 A N +ATOM 1515 CA LYS A 197 -10.290 14.461 13.020 1.00 91.97 A C +ATOM 1516 C LYS A 197 -8.843 14.039 12.914 1.00 92.98 A C +ATOM 1517 O LYS A 197 -8.500 13.159 12.129 1.00 91.22 A O +ATOM 1518 CB LYS A 197 -10.957 13.693 14.164 1.00 87.06 A C +ATOM 1519 CG LYS A 197 -10.840 12.183 14.029 1.00 79.39 A C +ATOM 1520 CD LYS A 197 -11.502 11.454 15.185 1.00 76.34 A C +ATOM 1521 CE LYS A 197 -11.385 9.951 15.037 1.00 68.09 A C +ATOM 1522 NZ LYS A 197 -12.043 9.228 16.163 1.00 61.77 A N1+ +ATOM 1523 N THR A 198 -7.974 14.671 13.686 1.00 89.23 A N +ATOM 1524 CA THR A 198 -6.572 14.300 13.646 1.00 89.08 A C +ATOM 1525 C THR A 198 -6.438 12.941 14.326 1.00 90.16 A C +ATOM 1526 O THR A 198 -7.186 12.630 15.255 1.00 86.33 A O +ATOM 1527 CB THR A 198 -5.696 15.335 14.395 1.00 84.89 A C +ATOM 1528 CG2 THR A 198 -6.051 15.373 15.875 1.00 75.50 A C +ATOM 1529 OG1 THR A 198 -4.314 14.970 14.254 1.00 77.26 A O +ATOM 1530 N GLY A 199 -5.516 12.120 13.822 1.00 92.74 A N +ATOM 1531 CA GLY A 199 -5.339 10.801 14.417 1.00 92.77 A C +ATOM 1532 C GLY A 199 -5.591 9.634 13.489 1.00 93.73 A C +ATOM 1533 O GLY A 199 -5.157 8.513 13.765 1.00 90.34 A O +ATOM 1534 N VAL A 200 -6.298 9.889 12.397 1.00 95.16 A N +ATOM 1535 CA VAL A 200 -6.607 8.841 11.429 1.00 95.69 A C +ATOM 1536 C VAL A 200 -6.682 9.466 10.038 1.00 96.60 A C +ATOM 1537 O VAL A 200 -7.244 10.548 9.878 1.00 95.97 A O +ATOM 1538 CB VAL A 200 -7.976 8.172 11.717 1.00 93.70 A C +ATOM 1539 CG1 VAL A 200 -8.168 6.972 10.788 1.00 85.84 A C +ATOM 1540 CG2 VAL A 200 -8.056 7.719 13.169 1.00 85.44 A C +ATOM 1541 N TRP A 201 -6.112 8.793 9.035 1.00 96.64 A N +ATOM 1542 CA TRP A 201 -6.153 9.299 7.666 1.00 97.18 A C +ATOM 1543 C TRP A 201 -7.516 8.957 7.058 1.00 97.25 A C +ATOM 1544 O TRP A 201 -7.622 8.156 6.128 1.00 96.79 A O +ATOM 1545 CB TRP A 201 -5.020 8.692 6.834 1.00 97.38 A C +ATOM 1546 CG TRP A 201 -3.657 9.197 7.202 1.00 97.62 A C +ATOM 1547 CD1 TRP A 201 -2.617 8.486 7.738 1.00 97.36 A C +ATOM 1548 CD2 TRP A 201 -3.174 10.551 7.056 1.00 97.87 A C +ATOM 1549 CE2 TRP A 201 -1.836 10.575 7.529 1.00 97.71 A C +ATOM 1550 CE3 TRP A 201 -3.743 11.734 6.575 1.00 97.90 A C +ATOM 1551 NE1 TRP A 201 -1.528 9.303 7.936 1.00 97.38 A N +ATOM 1552 CZ2 TRP A 201 -1.069 11.737 7.531 1.00 97.81 A C +ATOM 1553 CZ3 TRP A 201 -2.971 12.892 6.582 1.00 97.65 A C +ATOM 1554 CH2 TRP A 201 -1.647 12.892 7.053 1.00 97.51 A C +ATOM 1555 N GLN A 202 -8.545 9.568 7.604 1.00 97.38 A N +ATOM 1556 CA GLN A 202 -9.910 9.294 7.202 1.00 97.27 A C +ATOM 1557 C GLN A 202 -10.661 10.588 6.891 1.00 97.66 A C +ATOM 1558 O GLN A 202 -10.540 11.572 7.617 1.00 97.18 A O +ATOM 1559 CB GLN A 202 -10.607 8.538 8.329 1.00 95.94 A C +ATOM 1560 CG GLN A 202 -11.977 7.974 8.020 1.00 93.84 A C +ATOM 1561 CD GLN A 202 -12.498 7.135 9.175 1.00 94.83 A C +ATOM 1562 NE2 GLN A 202 -12.878 5.906 8.889 1.00 88.47 A N +ATOM 1563 OE1 GLN A 202 -12.537 7.590 10.319 1.00 89.57 A O +ATOM 1564 N ILE A 203 -11.412 10.573 5.803 1.00 97.17 A N +ATOM 1565 CA ILE A 203 -12.160 11.747 5.373 1.00 97.27 A C +ATOM 1566 C ILE A 203 -13.628 11.427 5.143 1.00 97.17 A C +ATOM 1567 O ILE A 203 -14.016 10.264 5.071 1.00 96.57 A O +ATOM 1568 CB ILE A 203 -11.577 12.322 4.063 1.00 96.89 A C +ATOM 1569 CG1 ILE A 203 -11.558 11.236 2.975 1.00 94.87 A C +ATOM 1570 CG2 ILE A 203 -10.165 12.850 4.317 1.00 93.31 A C +ATOM 1571 CD1 ILE A 203 -11.020 11.702 1.624 1.00 93.90 A C +ATOM 1572 N GLN A 204 -14.444 12.483 5.029 1.00 97.32 A N +ATOM 1573 CA GLN A 204 -15.864 12.323 4.797 1.00 97.16 A C +ATOM 1574 C GLN A 204 -16.105 12.075 3.312 1.00 97.36 A C +ATOM 1575 O GLN A 204 -15.519 12.744 2.464 1.00 96.30 A O +ATOM 1576 CB GLN A 204 -16.606 13.594 5.216 1.00 95.83 A C +ATOM 1577 CG GLN A 204 -18.124 13.534 5.073 1.00 86.02 A C +ATOM 1578 CD GLN A 204 -18.761 12.617 6.102 1.00 78.99 A C +ATOM 1579 NE2 GLN A 204 -19.639 11.733 5.644 1.00 65.87 A N +ATOM 1580 OE1 GLN A 204 -18.473 12.711 7.291 1.00 70.29 A O +ATOM 1581 N MET A 205 -16.950 11.113 3.001 1.00 96.46 A N +ATOM 1582 CA MET A 205 -17.301 10.819 1.620 1.00 96.02 A C +ATOM 1583 C MET A 205 -18.778 11.166 1.487 1.00 95.86 A C +ATOM 1584 O MET A 205 -19.574 10.869 2.376 1.00 94.40 A O +ATOM 1585 CB MET A 205 -17.040 9.345 1.282 1.00 95.07 A C +ATOM 1586 CG MET A 205 -17.286 8.989 -0.182 1.00 92.76 A C +ATOM 1587 SD MET A 205 -16.213 7.678 -0.787 1.00 94.39 A S +ATOM 1588 CE MET A 205 -16.813 6.285 0.148 1.00 87.20 A C +ATOM 1589 N LYS A 206 -19.140 11.820 0.390 1.00 95.56 A N +ATOM 1590 CA LYS A 206 -20.514 12.265 0.196 1.00 94.45 A C +ATOM 1591 C LYS A 206 -21.393 11.349 -0.642 1.00 94.20 A C +ATOM 1592 O LYS A 206 -22.598 11.546 -0.726 1.00 90.70 A O +ATOM 1593 CB LYS A 206 -20.505 13.668 -0.408 1.00 92.39 A C +ATOM 1594 CG LYS A 206 -19.779 14.691 0.443 1.00 87.02 A C +ATOM 1595 CD LYS A 206 -19.734 16.062 -0.223 1.00 80.91 A C +ATOM 1596 CE LYS A 206 -18.989 17.066 0.633 1.00 73.80 A C +ATOM 1597 NZ LYS A 206 -18.918 18.398 -0.025 1.00 64.48 A N1+ +ATOM 1598 N GLY A 207 -20.772 10.347 -1.259 1.00 94.53 A N +ATOM 1599 CA GLY A 207 -21.567 9.430 -2.054 1.00 94.76 A C +ATOM 1600 C GLY A 207 -20.727 8.525 -2.927 1.00 95.85 A C +ATOM 1601 O GLY A 207 -19.575 8.826 -3.228 1.00 94.75 A O +ATOM 1602 N VAL A 208 -21.323 7.405 -3.333 1.00 95.30 A N +ATOM 1603 CA VAL A 208 -20.665 6.447 -4.209 1.00 95.46 A C +ATOM 1604 C VAL A 208 -21.673 6.141 -5.311 1.00 94.98 A C +ATOM 1605 O VAL A 208 -22.765 5.645 -5.037 1.00 92.83 A O +ATOM 1606 CB VAL A 208 -20.299 5.139 -3.476 1.00 95.13 A C +ATOM 1607 CG1 VAL A 208 -19.684 4.151 -4.463 1.00 93.07 A C +ATOM 1608 CG2 VAL A 208 -19.330 5.431 -2.345 1.00 93.54 A C +ATOM 1609 N SER A 209 -21.308 6.462 -6.535 1.00 94.73 A N +ATOM 1610 CA SER A 209 -22.192 6.247 -7.667 1.00 94.38 A C +ATOM 1611 C SER A 209 -21.732 5.119 -8.576 1.00 94.86 A C +ATOM 1612 O SER A 209 -20.535 4.906 -8.763 1.00 93.92 A O +ATOM 1613 CB SER A 209 -22.309 7.532 -8.489 1.00 92.36 A C +ATOM 1614 OG SER A 209 -22.781 8.608 -7.712 1.00 82.29 A O +ATOM 1615 N VAL A 210 -22.690 4.404 -9.132 1.00 94.42 A N +ATOM 1616 CA VAL A 210 -22.421 3.340 -10.081 1.00 93.68 A C +ATOM 1617 C VAL A 210 -23.132 3.827 -11.337 1.00 93.07 A C +ATOM 1618 O VAL A 210 -24.356 3.939 -11.361 1.00 89.43 A O +ATOM 1619 CB VAL A 210 -23.021 1.991 -9.629 1.00 92.18 A C +ATOM 1620 CG1 VAL A 210 -22.736 0.930 -10.681 1.00 88.38 A C +ATOM 1621 CG2 VAL A 210 -22.417 1.587 -8.293 1.00 89.62 A C +ATOM 1622 N GLY A 211 -22.362 4.151 -12.350 1.00 91.37 A N +ATOM 1623 CA GLY A 211 -22.957 4.712 -13.540 1.00 90.03 A C +ATOM 1624 C GLY A 211 -23.327 6.138 -13.180 1.00 90.13 A C +ATOM 1625 O GLY A 211 -22.528 6.863 -12.600 1.00 84.19 A O +ATOM 1626 N SER A 212 -24.553 6.537 -13.473 1.00 86.53 A N +ATOM 1627 CA SER A 212 -25.003 7.885 -13.151 1.00 85.41 A C +ATOM 1628 C SER A 212 -25.870 7.945 -11.892 1.00 86.06 A C +ATOM 1629 O SER A 212 -26.379 9.012 -11.539 1.00 79.63 A O +ATOM 1630 CB SER A 212 -25.803 8.451 -14.327 1.00 80.70 A C +ATOM 1631 OG SER A 212 -26.925 7.648 -14.609 1.00 73.07 A O +ATOM 1632 N SER A 213 -26.022 6.821 -11.215 1.00 82.70 A N +ATOM 1633 CA SER A 213 -26.848 6.774 -10.018 1.00 82.55 A C +ATOM 1634 C SER A 213 -26.053 6.634 -8.726 1.00 83.49 A C +ATOM 1635 O SER A 213 -25.184 5.774 -8.612 1.00 76.60 A O +ATOM 1636 CB SER A 213 -27.831 5.619 -10.110 1.00 75.60 A C +ATOM 1637 OG SER A 213 -28.666 5.740 -11.246 1.00 66.18 A O +ATOM 1638 N THR A 214 -26.375 7.487 -7.751 1.00 78.46 A N +ATOM 1639 CA THR A 214 -25.726 7.413 -6.454 1.00 75.27 A C +ATOM 1640 C THR A 214 -26.460 6.328 -5.675 1.00 75.98 A C +ATOM 1641 O THR A 214 -27.527 6.567 -5.116 1.00 70.11 A O +ATOM 1642 CB THR A 214 -25.821 8.752 -5.703 1.00 68.17 A C +ATOM 1643 CG2 THR A 214 -25.146 8.650 -4.346 1.00 62.94 A C +ATOM 1644 OG1 THR A 214 -25.175 9.770 -6.470 1.00 62.19 A O +ATOM 1645 N LEU A 215 -25.883 5.136 -5.673 1.00 79.10 A N +ATOM 1646 CA LEU A 215 -26.503 3.995 -5.010 1.00 78.71 A C +ATOM 1647 C LEU A 215 -26.059 3.746 -3.578 1.00 83.28 A C +ATOM 1648 O LEU A 215 -26.734 3.029 -2.838 1.00 77.69 A O +ATOM 1649 CB LEU A 215 -26.249 2.730 -5.824 1.00 68.84 A C +ATOM 1650 CG LEU A 215 -26.720 2.736 -7.286 1.00 61.04 A C +ATOM 1651 CD1 LEU A 215 -26.390 1.398 -7.927 1.00 57.03 A C +ATOM 1652 CD2 LEU A 215 -28.211 3.010 -7.344 1.00 56.82 A C +ATOM 1653 N LEU A 216 -24.934 4.327 -3.197 1.00 90.11 A N +ATOM 1654 CA LEU A 216 -24.406 4.088 -1.860 1.00 91.25 A C +ATOM 1655 C LEU A 216 -23.886 5.358 -1.196 1.00 92.01 A C +ATOM 1656 O LEU A 216 -23.589 6.343 -1.856 1.00 88.34 A O +ATOM 1657 CB LEU A 216 -23.274 3.063 -1.938 1.00 88.65 A C +ATOM 1658 CG LEU A 216 -23.668 1.690 -2.474 1.00 88.08 A C +ATOM 1659 CD1 LEU A 216 -22.429 0.932 -2.928 1.00 81.10 A C +ATOM 1660 CD2 LEU A 216 -24.410 0.919 -1.403 1.00 82.34 A C +ATOM 1661 N CYS A 217 -23.793 5.298 0.129 1.00 92.39 A N +ATOM 1662 CA CYS A 217 -23.282 6.426 0.899 1.00 93.17 A C +ATOM 1663 C CYS A 217 -24.113 7.681 0.627 1.00 93.48 A C +ATOM 1664 O CYS A 217 -23.593 8.796 0.647 1.00 89.45 A O +ATOM 1665 CB CYS A 217 -21.814 6.669 0.519 1.00 91.41 A C +ATOM 1666 SG CYS A 217 -20.895 7.842 1.547 1.00 89.93 A S +ATOM 1667 N GLU A 218 -25.405 7.485 0.371 1.00 92.77 A N +ATOM 1668 CA GLU A 218 -26.295 8.593 0.056 1.00 91.26 A C +ATOM 1669 C GLU A 218 -26.375 9.683 1.126 1.00 91.20 A C +ATOM 1670 O GLU A 218 -26.519 10.857 0.807 1.00 87.10 A O +ATOM 1671 CB GLU A 218 -27.699 8.059 -0.233 1.00 87.77 A C +ATOM 1672 CG GLU A 218 -27.764 7.146 -1.449 1.00 76.59 A C +ATOM 1673 CD GLU A 218 -29.150 6.573 -1.665 1.00 71.55 A C +ATOM 1674 OE1 GLU A 218 -29.620 5.830 -0.789 1.00 64.96 A O +ATOM 1675 OE2 GLU A 218 -29.757 6.871 -2.714 1.00 64.63 A O1- +ATOM 1676 N ASP A 219 -26.271 9.291 2.388 1.00 92.13 A N +ATOM 1677 CA ASP A 219 -26.334 10.263 3.470 1.00 92.05 A C +ATOM 1678 C ASP A 219 -24.956 10.524 4.068 1.00 93.09 A C +ATOM 1679 O ASP A 219 -24.831 11.010 5.190 1.00 89.80 A O +ATOM 1680 CB ASP A 219 -27.288 9.778 4.561 1.00 89.38 A C +ATOM 1681 CG ASP A 219 -28.711 9.643 4.068 1.00 82.51 A C +ATOM 1682 OD1 ASP A 219 -29.258 10.626 3.529 1.00 75.30 A O +ATOM 1683 OD2 ASP A 219 -29.297 8.548 4.220 1.00 75.41 A O1- +ATOM 1684 N GLY A 220 -23.924 10.198 3.292 1.00 94.04 A N +ATOM 1685 CA GLY A 220 -22.576 10.411 3.758 1.00 94.49 A C +ATOM 1686 C GLY A 220 -22.027 9.174 4.447 1.00 95.47 A C +ATOM 1687 O GLY A 220 -22.783 8.364 4.992 1.00 93.53 A O +ATOM 1688 N CYS A 221 -20.718 9.025 4.419 1.00 95.98 A N +ATOM 1689 CA CYS A 221 -20.057 7.897 5.049 1.00 96.01 A C +ATOM 1690 C CYS A 221 -18.582 8.226 5.212 1.00 96.44 A C +ATOM 1691 O CYS A 221 -18.128 9.299 4.827 1.00 95.61 A O +ATOM 1692 CB CYS A 221 -20.235 6.638 4.199 1.00 94.51 A C +ATOM 1693 SG CYS A 221 -19.566 6.726 2.520 1.00 93.10 A S +ATOM 1694 N LEU A 222 -17.824 7.294 5.792 1.00 96.80 A N +ATOM 1695 CA LEU A 222 -16.407 7.510 6.025 1.00 96.63 A C +ATOM 1696 C LEU A 222 -15.544 6.816 4.981 1.00 96.95 A C +ATOM 1697 O LEU A 222 -15.915 5.774 4.445 1.00 95.90 A O +ATOM 1698 CB LEU A 222 -16.026 6.992 7.414 1.00 95.46 A C +ATOM 1699 CG LEU A 222 -16.879 7.467 8.591 1.00 92.95 A C +ATOM 1700 CD1 LEU A 222 -16.366 6.834 9.875 1.00 88.41 A C +ATOM 1701 CD2 LEU A 222 -16.846 8.981 8.680 1.00 87.98 A C +ATOM 1702 N ALA A 223 -14.390 7.403 4.705 1.00 96.71 A N +ATOM 1703 CA ALA A 223 -13.463 6.830 3.742 1.00 96.91 A C +ATOM 1704 C ALA A 223 -12.043 6.932 4.293 1.00 97.18 A C +ATOM 1705 O ALA A 223 -11.514 8.033 4.486 1.00 96.56 A O +ATOM 1706 CB ALA A 223 -13.563 7.560 2.407 1.00 96.67 A C +ATOM 1707 N LEU A 224 -11.446 5.792 4.555 1.00 96.25 A N +ATOM 1708 CA LEU A 224 -10.076 5.722 5.048 1.00 96.27 A C +ATOM 1709 C LEU A 224 -9.180 5.641 3.823 1.00 96.62 A C +ATOM 1710 O LEU A 224 -9.396 4.822 2.942 1.00 96.07 A O +ATOM 1711 CB LEU A 224 -9.900 4.453 5.898 1.00 95.36 A C +ATOM 1712 CG LEU A 224 -8.505 4.159 6.465 1.00 93.40 A C +ATOM 1713 CD1 LEU A 224 -8.181 5.176 7.551 1.00 90.00 A C +ATOM 1714 CD2 LEU A 224 -8.486 2.750 7.037 1.00 89.62 A C +ATOM 1715 N VAL A 225 -8.175 6.507 3.742 1.00 96.71 A N +ATOM 1716 CA VAL A 225 -7.269 6.483 2.601 1.00 97.18 A C +ATOM 1717 C VAL A 225 -6.073 5.644 3.047 1.00 97.03 A C +ATOM 1718 O VAL A 225 -5.206 6.109 3.790 1.00 96.44 A O +ATOM 1719 CB VAL A 225 -6.836 7.903 2.191 1.00 97.28 A C +ATOM 1720 CG1 VAL A 225 -6.014 7.840 0.913 1.00 96.39 A C +ATOM 1721 CG2 VAL A 225 -8.074 8.765 1.969 1.00 96.55 A C +ATOM 1722 N ASP A 226 -6.067 4.395 2.610 1.00 97.30 A N +ATOM 1723 CA ASP A 226 -5.108 3.404 3.082 1.00 97.20 A C +ATOM 1724 C ASP A 226 -4.129 2.851 2.049 1.00 97.33 A C +ATOM 1725 O ASP A 226 -4.481 2.012 1.227 1.00 96.46 A O +ATOM 1726 CB ASP A 226 -5.919 2.257 3.687 1.00 96.00 A C +ATOM 1727 CG ASP A 226 -5.064 1.223 4.389 1.00 93.50 A C +ATOM 1728 OD1 ASP A 226 -3.829 1.389 4.456 1.00 88.82 A O +ATOM 1729 OD2 ASP A 226 -5.644 0.246 4.895 1.00 88.54 A O1- +ATOM 1730 N THR A 227 -2.893 3.300 2.127 1.00 96.25 A N +ATOM 1731 CA THR A 227 -1.856 2.859 1.199 1.00 96.11 A C +ATOM 1732 C THR A 227 -1.457 1.404 1.419 1.00 95.76 A C +ATOM 1733 O THR A 227 -0.786 0.811 0.578 1.00 94.47 A O +ATOM 1734 CB THR A 227 -0.595 3.734 1.334 1.00 95.98 A C +ATOM 1735 CG2 THR A 227 -0.903 5.171 0.950 1.00 94.87 A C +ATOM 1736 OG1 THR A 227 -0.131 3.698 2.690 1.00 94.88 A O +ATOM 1737 N GLY A 228 -1.868 0.835 2.543 1.00 95.96 A N +ATOM 1738 CA GLY A 228 -1.548 -0.549 2.838 1.00 95.30 A C +ATOM 1739 C GLY A 228 -2.650 -1.511 2.429 1.00 95.00 A C +ATOM 1740 O GLY A 228 -2.558 -2.715 2.673 1.00 93.15 A O +ATOM 1741 N ALA A 229 -3.695 -0.981 1.809 1.00 95.52 A N +ATOM 1742 CA ALA A 229 -4.810 -1.803 1.347 1.00 95.36 A C +ATOM 1743 C ALA A 229 -4.685 -1.998 -0.168 1.00 95.55 A C +ATOM 1744 O ALA A 229 -4.482 -1.035 -0.910 1.00 94.82 A O +ATOM 1745 CB ALA A 229 -6.135 -1.125 1.671 1.00 94.44 A C +ATOM 1746 N SER A 230 -4.806 -3.241 -0.612 1.00 94.51 A N +ATOM 1747 CA SER A 230 -4.701 -3.547 -2.033 1.00 94.56 A C +ATOM 1748 C SER A 230 -5.891 -3.051 -2.846 1.00 95.23 A C +ATOM 1749 O SER A 230 -5.724 -2.504 -3.941 1.00 94.74 A O +ATOM 1750 CB SER A 230 -4.580 -5.061 -2.236 1.00 93.47 A C +ATOM 1751 OG SER A 230 -3.435 -5.578 -1.587 1.00 90.08 A O +ATOM 1752 N TYR A 231 -7.080 -3.239 -2.313 1.00 95.47 A N +ATOM 1753 CA TYR A 231 -8.304 -2.865 -3.023 1.00 95.94 A C +ATOM 1754 C TYR A 231 -9.068 -1.724 -2.378 1.00 96.45 A C +ATOM 1755 O TYR A 231 -8.662 -1.173 -1.355 1.00 95.92 A O +ATOM 1756 CB TYR A 231 -9.263 -4.055 -3.084 1.00 95.15 A C +ATOM 1757 CG TYR A 231 -8.770 -5.315 -3.758 1.00 94.65 A C +ATOM 1758 CD1 TYR A 231 -7.654 -5.327 -4.590 1.00 92.04 A C +ATOM 1759 CD2 TYR A 231 -9.467 -6.513 -3.561 1.00 91.73 A C +ATOM 1760 CE1 TYR A 231 -7.236 -6.498 -5.220 1.00 90.72 A C +ATOM 1761 CE2 TYR A 231 -9.064 -7.684 -4.187 1.00 90.78 A C +ATOM 1762 CZ TYR A 231 -7.954 -7.675 -5.013 1.00 91.68 A C +ATOM 1763 OH TYR A 231 -7.562 -8.851 -5.637 1.00 89.66 A O +ATOM 1764 N ILE A 232 -10.188 -1.388 -2.984 1.00 95.98 A N +ATOM 1765 CA ILE A 232 -11.112 -0.439 -2.408 1.00 96.38 A C +ATOM 1766 C ILE A 232 -12.057 -1.380 -1.663 1.00 95.85 A C +ATOM 1767 O ILE A 232 -12.404 -2.451 -2.167 1.00 94.80 A O +ATOM 1768 CB ILE A 232 -11.904 0.330 -3.490 1.00 96.55 A C +ATOM 1769 CG1 ILE A 232 -11.012 1.434 -4.074 1.00 95.05 A C +ATOM 1770 CG2 ILE A 232 -13.188 0.915 -2.899 1.00 95.00 A C +ATOM 1771 CD1 ILE A 232 -11.636 2.173 -5.250 1.00 92.99 A C +ATOM 1772 N SER A 233 -12.456 -1.009 -0.461 1.00 95.21 A N +ATOM 1773 CA SER A 233 -13.370 -1.861 0.289 1.00 95.09 A C +ATOM 1774 C SER A 233 -14.462 -1.047 0.950 1.00 95.58 A C +ATOM 1775 O SER A 233 -14.330 0.164 1.137 1.00 95.29 A O +ATOM 1776 CB SER A 233 -12.620 -2.660 1.360 1.00 93.69 A C +ATOM 1777 OG SER A 233 -12.162 -1.810 2.399 1.00 89.74 A O +ATOM 1778 N GLY A 234 -15.549 -1.723 1.289 1.00 95.40 A N +ATOM 1779 CA GLY A 234 -16.670 -1.102 1.965 1.00 95.17 A C +ATOM 1780 C GLY A 234 -17.261 -2.163 2.862 1.00 95.01 A C +ATOM 1781 O GLY A 234 -16.813 -3.306 2.854 1.00 93.66 A O +ATOM 1782 N SER A 235 -18.262 -1.794 3.643 1.00 94.45 A N +ATOM 1783 CA SER A 235 -18.905 -2.758 4.527 1.00 94.56 A C +ATOM 1784 C SER A 235 -19.547 -3.858 3.682 1.00 94.83 A C +ATOM 1785 O SER A 235 -19.822 -3.670 2.497 1.00 94.07 A O +ATOM 1786 CB SER A 235 -19.988 -2.075 5.364 1.00 93.59 A C +ATOM 1787 OG SER A 235 -21.037 -1.622 4.527 1.00 89.03 A O +ATOM 1788 N THR A 236 -19.788 -4.995 4.303 1.00 94.44 A N +ATOM 1789 CA THR A 236 -20.414 -6.111 3.606 1.00 94.30 A C +ATOM 1790 C THR A 236 -21.736 -5.702 2.956 1.00 94.82 A C +ATOM 1791 O THR A 236 -21.987 -6.022 1.801 1.00 94.41 A O +ATOM 1792 CB THR A 236 -20.659 -7.290 4.569 1.00 93.37 A C +ATOM 1793 CG2 THR A 236 -21.414 -8.406 3.870 1.00 87.02 A C +ATOM 1794 OG1 THR A 236 -19.395 -7.792 5.017 1.00 87.94 A O +ATOM 1795 N SER A 237 -22.567 -4.984 3.701 1.00 94.08 A N +ATOM 1796 CA SER A 237 -23.854 -4.561 3.169 1.00 94.08 A C +ATOM 1797 C SER A 237 -23.707 -3.642 1.954 1.00 94.81 A C +ATOM 1798 O SER A 237 -24.428 -3.784 0.966 1.00 93.81 A O +ATOM 1799 CB SER A 237 -24.679 -3.867 4.256 1.00 92.80 A C +ATOM 1800 OG SER A 237 -24.026 -2.712 4.736 1.00 81.66 A O +ATOM 1801 N SER A 238 -22.764 -2.700 2.030 1.00 93.99 A N +ATOM 1802 CA SER A 238 -22.550 -1.777 0.925 1.00 94.45 A C +ATOM 1803 C SER A 238 -22.005 -2.487 -0.306 1.00 94.80 A C +ATOM 1804 O SER A 238 -22.482 -2.269 -1.420 1.00 93.95 A O +ATOM 1805 CB SER A 238 -21.568 -0.672 1.339 1.00 93.63 A C +ATOM 1806 OG SER A 238 -22.135 0.165 2.319 1.00 88.05 A O +ATOM 1807 N ILE A 239 -21.023 -3.335 -0.102 1.00 94.87 A N +ATOM 1808 CA ILE A 239 -20.413 -4.051 -1.209 1.00 95.14 A C +ATOM 1809 C ILE A 239 -21.378 -5.033 -1.870 1.00 95.46 A C +ATOM 1810 O ILE A 239 -21.355 -5.198 -3.090 1.00 94.97 A O +ATOM 1811 CB ILE A 239 -19.136 -4.775 -0.757 1.00 94.66 A C +ATOM 1812 CG1 ILE A 239 -18.085 -3.739 -0.333 1.00 92.41 A C +ATOM 1813 CG2 ILE A 239 -18.576 -5.644 -1.882 1.00 93.07 A C +ATOM 1814 CD1 ILE A 239 -17.727 -2.714 -1.416 1.00 90.19 A C +ATOM 1815 N GLU A 240 -22.209 -5.671 -1.080 1.00 95.02 A N +ATOM 1816 CA GLU A 240 -23.179 -6.596 -1.657 1.00 94.78 A C +ATOM 1817 C GLU A 240 -24.101 -5.848 -2.620 1.00 94.99 A C +ATOM 1818 O GLU A 240 -24.433 -6.349 -3.688 1.00 94.11 A O +ATOM 1819 CB GLU A 240 -23.997 -7.272 -0.556 1.00 93.79 A C +ATOM 1820 CG GLU A 240 -23.232 -8.359 0.189 1.00 83.97 A C +ATOM 1821 CD GLU A 240 -24.031 -8.985 1.325 1.00 79.28 A C +ATOM 1822 OE1 GLU A 240 -23.566 -10.003 1.874 1.00 74.42 A O +ATOM 1823 OE2 GLU A 240 -25.108 -8.457 1.655 1.00 74.48 A O1- +ATOM 1824 N LYS A 241 -24.494 -4.633 -2.233 1.00 94.36 A N +ATOM 1825 CA LYS A 241 -25.361 -3.822 -3.073 1.00 94.07 A C +ATOM 1826 C LYS A 241 -24.616 -3.375 -4.325 1.00 94.46 A C +ATOM 1827 O LYS A 241 -25.164 -3.392 -5.430 1.00 93.45 A O +ATOM 1828 CB LYS A 241 -25.876 -2.610 -2.296 1.00 92.87 A C +ATOM 1829 CG LYS A 241 -26.887 -1.772 -3.065 1.00 80.80 A C +ATOM 1830 CD LYS A 241 -27.468 -0.666 -2.196 1.00 78.48 A C +ATOM 1831 CE LYS A 241 -28.507 0.142 -2.948 1.00 68.97 A C +ATOM 1832 NZ LYS A 241 -29.108 1.215 -2.113 1.00 62.23 A N1+ +ATOM 1833 N LEU A 242 -23.364 -2.979 -4.151 1.00 94.21 A N +ATOM 1834 CA LEU A 242 -22.540 -2.557 -5.272 1.00 94.70 A C +ATOM 1835 C LEU A 242 -22.351 -3.698 -6.267 1.00 95.18 A C +ATOM 1836 O LEU A 242 -22.537 -3.520 -7.473 1.00 94.58 A O +ATOM 1837 CB LEU A 242 -21.162 -2.092 -4.773 1.00 94.49 A C +ATOM 1838 CG LEU A 242 -20.116 -1.753 -5.844 1.00 93.29 A C +ATOM 1839 CD1 LEU A 242 -20.598 -0.591 -6.688 1.00 88.19 A C +ATOM 1840 CD2 LEU A 242 -18.794 -1.414 -5.186 1.00 88.17 A C +ATOM 1841 N MET A 243 -21.985 -4.855 -5.761 1.00 94.93 A N +ATOM 1842 CA MET A 243 -21.751 -6.005 -6.622 1.00 95.01 A C +ATOM 1843 C MET A 243 -23.013 -6.477 -7.331 1.00 94.82 A C +ATOM 1844 O MET A 243 -22.943 -6.968 -8.460 1.00 94.24 A O +ATOM 1845 CB MET A 243 -21.131 -7.143 -5.807 1.00 94.98 A C +ATOM 1846 CG MET A 243 -19.747 -6.810 -5.271 1.00 94.53 A C +ATOM 1847 SD MET A 243 -18.574 -6.408 -6.590 1.00 94.71 A S +ATOM 1848 CE MET A 243 -17.184 -5.797 -5.647 1.00 90.35 A C +ATOM 1849 N GLU A 244 -24.149 -6.305 -6.681 1.00 94.99 A N +ATOM 1850 CA GLU A 244 -25.403 -6.691 -7.307 1.00 94.21 A C +ATOM 1851 C GLU A 244 -25.620 -5.794 -8.525 1.00 93.96 A C +ATOM 1852 O GLU A 244 -26.061 -6.256 -9.580 1.00 92.20 A O +ATOM 1853 CB GLU A 244 -26.566 -6.525 -6.326 1.00 93.20 A C +ATOM 1854 CG GLU A 244 -27.889 -7.055 -6.857 1.00 82.18 A C +ATOM 1855 CD GLU A 244 -29.046 -6.830 -5.888 1.00 75.93 A C +ATOM 1856 OE1 GLU A 244 -30.047 -7.560 -5.992 1.00 69.85 A O +ATOM 1857 OE2 GLU A 244 -28.945 -5.926 -5.045 1.00 69.54 A O1- +ATOM 1858 N ALA A 245 -25.296 -4.525 -8.382 1.00 94.03 A N +ATOM 1859 CA ALA A 245 -25.452 -3.570 -9.475 1.00 93.70 A C +ATOM 1860 C ALA A 245 -24.489 -3.881 -10.620 1.00 93.94 A C +ATOM 1861 O ALA A 245 -24.788 -3.597 -11.778 1.00 92.74 A O +ATOM 1862 CB ALA A 245 -25.210 -2.147 -8.962 1.00 92.99 A C +ATOM 1863 N LEU A 246 -23.345 -4.469 -10.290 1.00 93.80 A N +ATOM 1864 CA LEU A 246 -22.347 -4.816 -11.298 1.00 94.12 A C +ATOM 1865 C LEU A 246 -22.579 -6.197 -11.898 1.00 94.31 A C +ATOM 1866 O LEU A 246 -22.003 -6.534 -12.934 1.00 92.96 A O +ATOM 1867 CB LEU A 246 -20.942 -4.780 -10.691 1.00 93.93 A C +ATOM 1868 CG LEU A 246 -20.453 -3.447 -10.102 1.00 93.63 A C +ATOM 1869 CD1 LEU A 246 -19.058 -3.639 -9.527 1.00 92.01 A C +ATOM 1870 CD2 LEU A 246 -20.445 -2.380 -11.180 1.00 91.36 A C +ATOM 1871 N GLY A 247 -23.409 -6.988 -11.239 1.00 94.66 A N +ATOM 1872 CA GLY A 247 -23.663 -8.333 -11.718 1.00 94.13 A C +ATOM 1873 C GLY A 247 -22.517 -9.259 -11.366 1.00 94.66 A C +ATOM 1874 O GLY A 247 -22.326 -10.297 -11.999 1.00 92.37 A O +ATOM 1875 N ALA A 248 -21.753 -8.885 -10.347 1.00 94.19 A N +ATOM 1876 CA ALA A 248 -20.601 -9.669 -9.909 1.00 94.42 A C +ATOM 1877 C ALA A 248 -21.023 -10.762 -8.924 1.00 94.06 A C +ATOM 1878 O ALA A 248 -22.024 -10.628 -8.219 1.00 92.13 A O +ATOM 1879 CB ALA A 248 -19.563 -8.760 -9.273 1.00 94.19 A C +ATOM 1880 N LYS A 249 -20.247 -11.833 -8.883 1.00 94.71 A N +ATOM 1881 CA LYS A 249 -20.532 -12.958 -7.995 1.00 94.19 A C +ATOM 1882 C LYS A 249 -19.449 -13.077 -6.931 1.00 93.91 A C +ATOM 1883 O LYS A 249 -18.277 -12.842 -7.203 1.00 91.66 A O +ATOM 1884 CB LYS A 249 -20.598 -14.257 -8.788 1.00 92.43 A C +ATOM 1885 CG LYS A 249 -21.620 -14.253 -9.926 1.00 80.34 A C +ATOM 1886 CD LYS A 249 -23.033 -14.062 -9.400 1.00 70.76 A C +ATOM 1887 CE LYS A 249 -24.036 -14.081 -10.540 1.00 60.17 A C +ATOM 1888 NZ LYS A 249 -25.433 -13.873 -10.055 1.00 51.44 A N1+ +ATOM 1889 N LYS A 250 -19.850 -13.450 -5.728 1.00 92.94 A N +ATOM 1890 CA LYS A 250 -18.906 -13.591 -4.629 1.00 92.38 A C +ATOM 1891 C LYS A 250 -18.254 -14.968 -4.591 1.00 91.58 A C +ATOM 1892 O LYS A 250 -18.925 -15.986 -4.784 1.00 88.81 A O +ATOM 1893 CB LYS A 250 -19.608 -13.337 -3.298 1.00 89.86 A C +ATOM 1894 CG LYS A 250 -18.675 -13.299 -2.098 1.00 82.39 A C +ATOM 1895 CD LYS A 250 -19.442 -13.114 -0.797 1.00 78.35 A C +ATOM 1896 CE LYS A 250 -18.486 -12.878 0.370 1.00 69.40 A C +ATOM 1897 NZ LYS A 250 -17.463 -13.952 0.522 1.00 62.00 A N1+ +ATOM 1898 N ARG A 251 -16.953 -14.984 -4.356 1.00 89.05 A N +ATOM 1899 CA ARG A 251 -16.215 -16.224 -4.203 1.00 87.38 A C +ATOM 1900 C ARG A 251 -15.678 -16.198 -2.780 1.00 86.23 A C +ATOM 1901 O ARG A 251 -16.052 -15.338 -1.989 1.00 82.57 A O +ATOM 1902 CB ARG A 251 -15.082 -16.336 -5.222 1.00 84.13 A C +ATOM 1903 CG ARG A 251 -15.557 -16.432 -6.659 1.00 80.42 A C +ATOM 1904 CD ARG A 251 -14.512 -17.068 -7.566 1.00 80.16 A C +ATOM 1905 NE ARG A 251 -13.254 -16.337 -7.575 1.00 78.01 A N +ATOM 1906 CZ ARG A 251 -12.210 -16.638 -8.342 1.00 77.63 A C +ATOM 1907 NH1 ARG A 251 -12.273 -17.690 -9.164 1.00 72.96 A N1+ +ATOM 1908 NH2 ARG A 251 -11.106 -15.916 -8.286 1.00 70.61 A N +ATOM 1909 N LEU A 252 -14.801 -17.129 -2.452 1.00 82.13 A N +ATOM 1910 CA LEU A 252 -14.270 -17.204 -1.100 1.00 82.29 A C +ATOM 1911 C LEU A 252 -13.582 -15.923 -0.624 1.00 83.08 A C +ATOM 1912 O LEU A 252 -13.871 -15.431 0.469 1.00 77.49 A O +ATOM 1913 CB LEU A 252 -13.299 -18.386 -0.996 1.00 78.70 A C +ATOM 1914 CG LEU A 252 -12.815 -18.744 0.418 1.00 71.22 A C +ATOM 1915 CD1 LEU A 252 -14.017 -19.055 1.303 1.00 66.61 A C +ATOM 1916 CD2 LEU A 252 -11.900 -19.961 0.327 1.00 66.76 A C +ATOM 1917 N PHE A 253 -12.687 -15.389 -1.444 1.00 80.80 A N +ATOM 1918 CA PHE A 253 -11.952 -14.192 -1.052 1.00 80.78 A C +ATOM 1919 C PHE A 253 -12.078 -12.995 -1.985 1.00 82.26 A C +ATOM 1920 O PHE A 253 -11.425 -11.971 -1.791 1.00 79.32 A O +ATOM 1921 CB PHE A 253 -10.469 -14.529 -0.899 1.00 77.36 A C +ATOM 1922 CG PHE A 253 -10.187 -15.624 0.090 1.00 75.86 A C +ATOM 1923 CD1 PHE A 253 -10.518 -15.473 1.434 1.00 71.09 A C +ATOM 1924 CD2 PHE A 253 -9.585 -16.812 -0.319 1.00 70.52 A C +ATOM 1925 CE1 PHE A 253 -10.260 -16.489 2.352 1.00 67.96 A C +ATOM 1926 CE2 PHE A 253 -9.322 -17.829 0.596 1.00 67.40 A C +ATOM 1927 CZ PHE A 253 -9.660 -17.666 1.935 1.00 67.93 A C +ATOM 1928 N ASP A 254 -12.914 -13.109 -2.983 1.00 88.24 A N +ATOM 1929 CA ASP A 254 -13.077 -12.007 -3.923 1.00 89.13 A C +ATOM 1930 C ASP A 254 -14.420 -12.008 -4.645 1.00 91.48 A C +ATOM 1931 O ASP A 254 -15.276 -12.858 -4.379 1.00 90.93 A O +ATOM 1932 CB ASP A 254 -11.943 -12.030 -4.959 1.00 84.95 A C +ATOM 1933 CG ASP A 254 -11.897 -13.340 -5.754 1.00 83.43 A C +ATOM 1934 OD1 ASP A 254 -12.941 -13.997 -5.906 1.00 76.30 A O +ATOM 1935 OD2 ASP A 254 -10.808 -13.692 -6.240 1.00 78.30 A O1- +ATOM 1936 N TYR A 255 -14.589 -11.049 -5.539 1.00 92.60 A N +ATOM 1937 CA TYR A 255 -15.791 -10.920 -6.341 1.00 93.44 A C +ATOM 1938 C TYR A 255 -15.306 -10.998 -7.781 1.00 93.66 A C +ATOM 1939 O TYR A 255 -14.254 -10.476 -8.123 1.00 92.80 A O +ATOM 1940 CB TYR A 255 -16.471 -9.570 -6.098 1.00 93.49 A C +ATOM 1941 CG TYR A 255 -17.381 -9.557 -4.887 1.00 93.56 A C +ATOM 1942 CD1 TYR A 255 -18.724 -9.924 -5.006 1.00 91.97 A C +ATOM 1943 CD2 TYR A 255 -16.903 -9.182 -3.631 1.00 91.86 A C +ATOM 1944 CE1 TYR A 255 -19.572 -9.919 -3.898 1.00 90.78 A C +ATOM 1945 CE2 TYR A 255 -17.736 -9.182 -2.525 1.00 91.16 A C +ATOM 1946 CZ TYR A 255 -19.075 -9.544 -2.658 1.00 91.71 A C +ATOM 1947 OH TYR A 255 -19.911 -9.534 -1.560 1.00 90.02 A O +ATOM 1948 N VAL A 256 -16.078 -11.668 -8.610 1.00 93.67 A N +ATOM 1949 CA VAL A 256 -15.696 -11.836 -10.006 1.00 94.09 A C +ATOM 1950 C VAL A 256 -16.847 -11.642 -10.981 1.00 94.76 A C +ATOM 1951 O VAL A 256 -18.020 -11.661 -10.591 1.00 94.63 A O +ATOM 1952 CB VAL A 256 -15.119 -13.253 -10.253 1.00 92.84 A C +ATOM 1953 CG1 VAL A 256 -13.888 -13.485 -9.385 1.00 90.21 A C +ATOM 1954 CG2 VAL A 256 -16.188 -14.305 -9.942 1.00 90.02 A C +ATOM 1955 N VAL A 257 -16.494 -11.447 -12.243 1.00 93.05 A N +ATOM 1956 CA VAL A 257 -17.469 -11.315 -13.323 1.00 93.42 A C +ATOM 1957 C VAL A 257 -16.897 -12.141 -14.461 1.00 92.99 A C +ATOM 1958 O VAL A 257 -15.697 -12.427 -14.490 1.00 92.18 A O +ATOM 1959 CB VAL A 257 -17.633 -9.852 -13.811 1.00 93.51 A C +ATOM 1960 CG1 VAL A 257 -18.221 -8.990 -12.706 1.00 90.65 A C +ATOM 1961 CG2 VAL A 257 -16.289 -9.292 -14.279 1.00 90.95 A C +ATOM 1962 N LYS A 258 -17.736 -12.525 -15.403 1.00 94.03 A N +ATOM 1963 CA LYS A 258 -17.227 -13.270 -16.536 1.00 94.18 A C +ATOM 1964 C LYS A 258 -16.318 -12.283 -17.257 1.00 94.52 A C +ATOM 1965 O LYS A 258 -16.694 -11.122 -17.468 1.00 93.60 A O +ATOM 1966 CB LYS A 258 -18.377 -13.729 -17.444 1.00 93.39 A C +ATOM 1967 CG LYS A 258 -19.272 -14.780 -16.781 1.00 87.90 A C +ATOM 1968 CD LYS A 258 -20.194 -15.466 -17.786 1.00 84.05 A C +ATOM 1969 CE LYS A 258 -21.150 -14.502 -18.436 1.00 76.58 A C +ATOM 1970 NZ LYS A 258 -22.084 -15.194 -19.373 1.00 68.74 A N1+ +ATOM 1971 N CYS A 259 -15.123 -12.715 -17.609 1.00 92.87 A N +ATOM 1972 CA CYS A 259 -14.155 -11.823 -18.234 1.00 93.42 A C +ATOM 1973 C CYS A 259 -14.652 -11.044 -19.451 1.00 94.41 A C +ATOM 1974 O CYS A 259 -14.272 -9.898 -19.649 1.00 93.50 A O +ATOM 1975 CB CYS A 259 -12.892 -12.596 -18.590 1.00 92.33 A C +ATOM 1976 SG CYS A 259 -11.940 -13.141 -17.136 1.00 90.78 A S +ATOM 1977 N ASN A 260 -15.498 -11.646 -20.254 1.00 93.52 A N +ATOM 1978 CA ASN A 260 -16.011 -10.955 -21.431 1.00 94.19 A C +ATOM 1979 C ASN A 260 -16.898 -9.768 -21.059 1.00 95.03 A C +ATOM 1980 O ASN A 260 -17.111 -8.872 -21.868 1.00 94.50 A O +ATOM 1981 CB ASN A 260 -16.787 -11.915 -22.332 1.00 93.62 A C +ATOM 1982 CG ASN A 260 -18.080 -12.400 -21.707 1.00 92.41 A C +ATOM 1983 ND2 ASN A 260 -19.189 -12.171 -22.397 1.00 86.77 A N +ATOM 1984 OD1 ASN A 260 -18.073 -12.967 -20.622 1.00 83.85 A O +ATOM 1985 N GLU A 261 -17.396 -9.759 -19.830 1.00 95.24 A N +ATOM 1986 CA GLU A 261 -18.265 -8.682 -19.361 1.00 95.14 A C +ATOM 1987 C GLU A 261 -17.515 -7.539 -18.686 1.00 96.07 A C +ATOM 1988 O GLU A 261 -18.059 -6.449 -18.501 1.00 94.24 A O +ATOM 1989 CB GLU A 261 -19.310 -9.244 -18.397 1.00 93.14 A C +ATOM 1990 CG GLU A 261 -20.262 -10.241 -19.044 1.00 85.99 A C +ATOM 1991 CD GLU A 261 -21.212 -10.899 -18.059 1.00 81.47 A C +ATOM 1992 OE1 GLU A 261 -22.150 -11.575 -18.501 1.00 76.28 A O +ATOM 1993 OE2 GLU A 261 -21.006 -10.734 -16.831 1.00 75.29 A O1- +ATOM 1994 N GLY A 262 -16.257 -7.782 -18.333 1.00 93.57 A N +ATOM 1995 CA GLY A 262 -15.450 -6.771 -17.676 1.00 94.18 A C +ATOM 1996 C GLY A 262 -15.472 -5.395 -18.323 1.00 95.41 A C +ATOM 1997 O GLY A 262 -15.784 -4.400 -17.660 1.00 94.18 A O +ATOM 1998 N PRO A 263 -15.151 -5.307 -19.614 1.00 95.99 A N +ATOM 1999 CA PRO A 263 -15.115 -4.011 -20.307 1.00 95.84 A C +ATOM 2000 C PRO A 263 -16.433 -3.244 -20.347 1.00 96.13 A C +ATOM 2001 O PRO A 263 -16.428 -2.033 -20.586 1.00 94.63 A O +ATOM 2002 CB PRO A 263 -14.637 -4.393 -21.714 1.00 94.81 A C +ATOM 2003 CG PRO A 263 -13.798 -5.610 -21.464 1.00 92.94 A C +ATOM 2004 CD PRO A 263 -14.628 -6.386 -20.475 1.00 95.40 A C +ATOM 2005 N THR A 264 -17.534 -3.927 -20.101 1.00 96.04 A N +ATOM 2006 CA THR A 264 -18.837 -3.275 -20.152 1.00 95.49 A C +ATOM 2007 C THR A 264 -19.347 -2.769 -18.803 1.00 95.77 A C +ATOM 2008 O THR A 264 -20.399 -2.138 -18.734 1.00 93.34 A O +ATOM 2009 CB THR A 264 -19.915 -4.220 -20.735 1.00 93.45 A C +ATOM 2010 CG2 THR A 264 -19.456 -4.792 -22.072 1.00 82.86 A C +ATOM 2011 OG1 THR A 264 -20.155 -5.295 -19.819 1.00 84.71 A O +ATOM 2012 N LEU A 265 -18.600 -3.041 -17.726 1.00 96.04 A N +ATOM 2013 CA LEU A 265 -19.032 -2.600 -16.404 1.00 96.42 A C +ATOM 2014 C LEU A 265 -19.024 -1.072 -16.323 1.00 96.61 A C +ATOM 2015 O LEU A 265 -18.196 -0.410 -16.945 1.00 95.57 A O +ATOM 2016 CB LEU A 265 -18.129 -3.199 -15.326 1.00 96.06 A C +ATOM 2017 CG LEU A 265 -18.155 -4.731 -15.239 1.00 94.70 A C +ATOM 2018 CD1 LEU A 265 -17.252 -5.196 -14.094 1.00 91.41 A C +ATOM 2019 CD2 LEU A 265 -19.577 -5.215 -15.022 1.00 90.55 A C +ATOM 2020 N PRO A 266 -19.952 -0.500 -15.558 1.00 96.18 A N +ATOM 2021 CA PRO A 266 -20.074 0.951 -15.422 1.00 96.06 A C +ATOM 2022 C PRO A 266 -18.990 1.627 -14.600 1.00 96.66 A C +ATOM 2023 O PRO A 266 -18.254 0.979 -13.854 1.00 96.08 A O +ATOM 2024 CB PRO A 266 -21.450 1.103 -14.778 1.00 94.60 A C +ATOM 2025 CG PRO A 266 -21.501 -0.087 -13.865 1.00 92.76 A C +ATOM 2026 CD PRO A 266 -20.972 -1.195 -14.753 1.00 94.88 A C +ATOM 2027 N ASP A 267 -18.901 2.947 -14.754 1.00 96.44 A N +ATOM 2028 CA ASP A 267 -17.942 3.725 -13.980 1.00 96.60 A C +ATOM 2029 C ASP A 267 -18.415 3.727 -12.532 1.00 96.76 A C +ATOM 2030 O ASP A 267 -19.614 3.605 -12.266 1.00 95.96 A O +ATOM 2031 CB ASP A 267 -17.897 5.179 -14.463 1.00 95.97 A C +ATOM 2032 CG ASP A 267 -17.329 5.338 -15.859 1.00 94.99 A C +ATOM 2033 OD1 ASP A 267 -16.710 4.392 -16.395 1.00 91.43 A O +ATOM 2034 OD2 ASP A 267 -17.488 6.440 -16.419 1.00 91.22 A O1- +ATOM 2035 N ILE A 268 -17.483 3.875 -11.608 1.00 96.83 A N +ATOM 2036 CA ILE A 268 -17.818 3.956 -10.191 1.00 97.09 A C +ATOM 2037 C ILE A 268 -17.174 5.256 -9.723 1.00 97.08 A C +ATOM 2038 O ILE A 268 -15.970 5.449 -9.891 1.00 96.47 A O +ATOM 2039 CB ILE A 268 -17.250 2.770 -9.387 1.00 96.69 A C +ATOM 2040 CG1 ILE A 268 -17.870 1.461 -9.892 1.00 94.18 A C +ATOM 2041 CG2 ILE A 268 -17.554 2.967 -7.903 1.00 94.21 A C +ATOM 2042 CD1 ILE A 268 -17.324 0.221 -9.208 1.00 91.59 A C +ATOM 2043 N SER A 269 -17.978 6.151 -9.165 1.00 96.64 A N +ATOM 2044 CA SER A 269 -17.468 7.432 -8.711 1.00 96.44 A C +ATOM 2045 C SER A 269 -17.567 7.628 -7.209 1.00 96.62 A C +ATOM 2046 O SER A 269 -18.548 7.222 -6.578 1.00 95.70 A O +ATOM 2047 CB SER A 269 -18.208 8.571 -9.418 1.00 95.36 A C +ATOM 2048 OG SER A 269 -18.025 8.500 -10.824 1.00 88.20 A O +ATOM 2049 N PHE A 270 -16.560 8.269 -6.652 1.00 96.73 A N +ATOM 2050 CA PHE A 270 -16.491 8.536 -5.228 1.00 96.97 A C +ATOM 2051 C PHE A 270 -16.509 10.049 -5.038 1.00 96.82 A C +ATOM 2052 O PHE A 270 -15.637 10.752 -5.533 1.00 96.09 A O +ATOM 2053 CB PHE A 270 -15.208 7.933 -4.656 1.00 96.97 A C +ATOM 2054 CG PHE A 270 -15.121 6.437 -4.834 1.00 97.10 A C +ATOM 2055 CD1 PHE A 270 -15.678 5.575 -3.897 1.00 96.20 A C +ATOM 2056 CD2 PHE A 270 -14.532 5.891 -5.975 1.00 96.15 A C +ATOM 2057 CE1 PHE A 270 -15.660 4.197 -4.087 1.00 95.38 A C +ATOM 2058 CE2 PHE A 270 -14.515 4.512 -6.172 1.00 95.48 A C +ATOM 2059 CZ PHE A 270 -15.074 3.665 -5.228 1.00 96.07 A C +ATOM 2060 N HIS A 271 -17.517 10.541 -4.332 1.00 96.24 A N +ATOM 2061 CA HIS A 271 -17.673 11.968 -4.095 1.00 95.96 A C +ATOM 2062 C HIS A 271 -16.884 12.370 -2.856 1.00 96.01 A C +ATOM 2063 O HIS A 271 -17.259 12.037 -1.738 1.00 95.34 A O +ATOM 2064 CB HIS A 271 -19.165 12.291 -3.917 1.00 94.98 A C +ATOM 2065 CG HIS A 271 -19.473 13.759 -3.982 1.00 84.28 A C +ATOM 2066 CD2 HIS A 271 -20.623 14.396 -4.289 1.00 70.67 A C +ATOM 2067 ND1 HIS A 271 -18.549 14.743 -3.713 1.00 71.20 A N +ATOM 2068 CE1 HIS A 271 -19.106 15.926 -3.850 1.00 68.44 A C +ATOM 2069 NE2 HIS A 271 -20.375 15.745 -4.199 1.00 69.25 A N +ATOM 2070 N LEU A 272 -15.796 13.090 -3.073 1.00 95.82 A N +ATOM 2071 CA LEU A 272 -14.934 13.529 -1.983 1.00 95.78 A C +ATOM 2072 C LEU A 272 -14.728 15.033 -2.091 1.00 95.06 A C +ATOM 2073 O LEU A 272 -14.309 15.543 -3.128 1.00 92.12 A O +ATOM 2074 CB LEU A 272 -13.579 12.820 -2.057 1.00 95.28 A C +ATOM 2075 CG LEU A 272 -13.634 11.281 -2.050 1.00 94.97 A C +ATOM 2076 CD1 LEU A 272 -12.254 10.711 -2.389 1.00 93.13 A C +ATOM 2077 CD2 LEU A 272 -14.088 10.800 -0.682 1.00 92.78 A C +ATOM 2078 N GLY A 273 -15.050 15.747 -1.023 1.00 93.98 A N +ATOM 2079 CA GLY A 273 -14.928 17.185 -1.060 1.00 91.78 A C +ATOM 2080 C GLY A 273 -15.936 17.681 -2.078 1.00 91.10 A C +ATOM 2081 O GLY A 273 -17.084 17.245 -2.081 1.00 82.79 A O +ATOM 2082 N GLY A 274 -15.521 18.559 -2.963 1.00 90.84 A N +ATOM 2083 CA GLY A 274 -16.427 19.041 -3.989 1.00 90.31 A C +ATOM 2084 C GLY A 274 -16.150 18.436 -5.357 1.00 91.73 A C +ATOM 2085 O GLY A 274 -16.559 18.977 -6.380 1.00 87.69 A O +ATOM 2086 N LYS A 275 -15.452 17.301 -5.371 1.00 94.07 A N +ATOM 2087 CA LYS A 275 -15.089 16.650 -6.623 1.00 94.12 A C +ATOM 2088 C LYS A 275 -15.567 15.208 -6.722 1.00 95.06 A C +ATOM 2089 O LYS A 275 -15.781 14.535 -5.718 1.00 93.43 A O +ATOM 2090 CB LYS A 275 -13.569 16.672 -6.800 1.00 91.52 A C +ATOM 2091 CG LYS A 275 -12.947 18.055 -6.837 1.00 81.00 A C +ATOM 2092 CD LYS A 275 -13.353 18.825 -8.085 1.00 80.42 A C +ATOM 2093 CE LYS A 275 -12.692 20.185 -8.136 1.00 72.06 A C +ATOM 2094 NZ LYS A 275 -13.058 20.951 -9.374 1.00 64.29 A N1+ +ATOM 2095 N GLU A 276 -15.729 14.756 -7.949 1.00 94.94 A N +ATOM 2096 CA GLU A 276 -16.162 13.394 -8.212 1.00 94.98 A C +ATOM 2097 C GLU A 276 -14.945 12.641 -8.739 1.00 95.74 A C +ATOM 2098 O GLU A 276 -14.381 13.005 -9.769 1.00 94.68 A O +ATOM 2099 CB GLU A 276 -17.279 13.405 -9.257 1.00 92.76 A C +ATOM 2100 CG GLU A 276 -18.200 12.201 -9.220 1.00 83.64 A C +ATOM 2101 CD GLU A 276 -19.001 12.125 -7.928 1.00 79.31 A C +ATOM 2102 OE1 GLU A 276 -19.449 13.183 -7.444 1.00 72.48 A O +ATOM 2103 OE2 GLU A 276 -19.186 11.008 -7.419 1.00 71.88 A O1- +ATOM 2104 N TYR A 277 -14.527 11.607 -8.026 1.00 96.56 A N +ATOM 2105 CA TYR A 277 -13.369 10.818 -8.422 1.00 97.19 A C +ATOM 2106 C TYR A 277 -13.870 9.535 -9.065 1.00 97.26 A C +ATOM 2107 O TYR A 277 -14.417 8.667 -8.391 1.00 96.57 A O +ATOM 2108 CB TYR A 277 -12.499 10.530 -7.192 1.00 97.24 A C +ATOM 2109 CG TYR A 277 -11.842 11.782 -6.657 1.00 97.51 A C +ATOM 2110 CD1 TYR A 277 -10.593 12.192 -7.118 1.00 96.92 A C +ATOM 2111 CD2 TYR A 277 -12.505 12.607 -5.744 1.00 96.92 A C +ATOM 2112 CE1 TYR A 277 -10.015 13.380 -6.686 1.00 96.33 A C +ATOM 2113 CE2 TYR A 277 -11.937 13.801 -5.307 1.00 96.47 A C +ATOM 2114 CZ TYR A 277 -10.691 14.180 -5.781 1.00 96.92 A C +ATOM 2115 OH TYR A 277 -10.125 15.366 -5.364 1.00 96.06 A O +ATOM 2116 N THR A 278 -13.697 9.438 -10.372 1.00 97.18 A N +ATOM 2117 CA THR A 278 -14.229 8.315 -11.139 1.00 97.06 A C +ATOM 2118 C THR A 278 -13.239 7.246 -11.586 1.00 97.47 A C +ATOM 2119 O THR A 278 -12.153 7.556 -12.083 1.00 96.61 A O +ATOM 2120 CB THR A 278 -14.964 8.844 -12.379 1.00 96.11 A C +ATOM 2121 CG2 THR A 278 -15.596 7.702 -13.173 1.00 91.87 A C +ATOM 2122 OG1 THR A 278 -15.996 9.754 -11.969 1.00 92.18 A O +ATOM 2123 N LEU A 279 -13.635 6.002 -11.415 1.00 97.64 A N +ATOM 2124 CA LEU A 279 -12.847 4.855 -11.845 1.00 97.82 A C +ATOM 2125 C LEU A 279 -13.654 4.162 -12.932 1.00 97.88 A C +ATOM 2126 O LEU A 279 -14.855 3.948 -12.774 1.00 97.02 A O +ATOM 2127 CB LEU A 279 -12.605 3.875 -10.697 1.00 97.45 A C +ATOM 2128 CG LEU A 279 -11.807 4.340 -9.475 1.00 95.27 A C +ATOM 2129 CD1 LEU A 279 -11.594 3.155 -8.543 1.00 91.94 A C +ATOM 2130 CD2 LEU A 279 -10.479 4.928 -9.905 1.00 91.64 A C +ATOM 2131 N THR A 280 -13.005 3.817 -14.046 1.00 97.33 A N +ATOM 2132 CA THR A 280 -13.674 3.098 -15.120 1.00 97.14 A C +ATOM 2133 C THR A 280 -13.435 1.614 -14.859 1.00 97.25 A C +ATOM 2134 O THR A 280 -12.642 1.252 -13.985 1.00 96.49 A O +ATOM 2135 CB THR A 280 -13.077 3.452 -16.491 1.00 96.40 A C +ATOM 2136 CG2 THR A 280 -13.126 4.961 -16.732 1.00 90.36 A C +ATOM 2137 OG1 THR A 280 -11.713 3.010 -16.541 1.00 91.62 A O +ATOM 2138 N SER A 281 -14.086 0.756 -15.625 1.00 96.97 A N +ATOM 2139 CA SER A 281 -13.912 -0.677 -15.436 1.00 96.62 A C +ATOM 2140 C SER A 281 -12.441 -1.066 -15.603 1.00 96.37 A C +ATOM 2141 O SER A 281 -11.966 -2.001 -14.960 1.00 95.13 A O +ATOM 2142 CB SER A 281 -14.782 -1.458 -16.422 1.00 95.88 A C +ATOM 2143 OG SER A 281 -14.406 -1.177 -17.757 1.00 91.93 A O +ATOM 2144 N ALA A 282 -11.730 -0.353 -16.457 1.00 96.87 A N +ATOM 2145 CA ALA A 282 -10.320 -0.638 -16.683 1.00 96.28 A C +ATOM 2146 C ALA A 282 -9.493 -0.378 -15.425 1.00 96.28 A C +ATOM 2147 O ALA A 282 -8.411 -0.934 -15.265 1.00 94.82 A O +ATOM 2148 CB ALA A 282 -9.795 0.214 -17.836 1.00 95.22 A C +ATOM 2149 N ASP A 283 -10.012 0.471 -14.552 1.00 96.50 A N +ATOM 2150 CA ASP A 283 -9.315 0.797 -13.313 1.00 96.52 A C +ATOM 2151 C ASP A 283 -9.565 -0.205 -12.194 1.00 96.46 A C +ATOM 2152 O ASP A 283 -8.725 -0.367 -11.313 1.00 95.51 A O +ATOM 2153 CB ASP A 283 -9.721 2.186 -12.810 1.00 96.53 A C +ATOM 2154 CG ASP A 283 -9.328 3.306 -13.756 1.00 96.20 A C +ATOM 2155 OD1 ASP A 283 -8.189 3.298 -14.257 1.00 93.93 A O +ATOM 2156 OD2 ASP A 283 -10.160 4.207 -13.974 1.00 94.17 A O1- +ATOM 2157 N TYR A 284 -10.718 -0.864 -12.213 1.00 96.80 A N +ATOM 2158 CA TYR A 284 -11.024 -1.795 -11.122 1.00 96.70 A C +ATOM 2159 C TYR A 284 -11.222 -3.265 -11.485 1.00 96.56 A C +ATOM 2160 O TYR A 284 -11.501 -4.083 -10.599 1.00 95.83 A O +ATOM 2161 CB TYR A 284 -12.231 -1.273 -10.332 1.00 96.72 A C +ATOM 2162 CG TYR A 284 -13.566 -1.289 -11.054 1.00 97.28 A C +ATOM 2163 CD1 TYR A 284 -14.313 -2.470 -11.152 1.00 96.90 A C +ATOM 2164 CD2 TYR A 284 -14.124 -0.123 -11.572 1.00 96.82 A C +ATOM 2165 CE1 TYR A 284 -15.566 -2.487 -11.762 1.00 96.45 A C +ATOM 2166 CE2 TYR A 284 -15.373 -0.129 -12.185 1.00 96.54 A C +ATOM 2167 CZ TYR A 284 -16.093 -1.309 -12.275 1.00 97.09 A C +ATOM 2168 OH TYR A 284 -17.335 -1.327 -12.873 1.00 96.50 A O +ATOM 2169 N VAL A 285 -11.047 -3.611 -12.754 1.00 95.76 A N +ATOM 2170 CA VAL A 285 -11.167 -5.013 -13.163 1.00 95.10 A C +ATOM 2171 C VAL A 285 -9.794 -5.552 -13.559 1.00 94.09 A C +ATOM 2172 O VAL A 285 -9.073 -4.921 -14.327 1.00 92.81 A O +ATOM 2173 CB VAL A 285 -12.101 -5.180 -14.384 1.00 94.81 A C +ATOM 2174 CG1 VAL A 285 -12.151 -6.651 -14.811 1.00 93.46 A C +ATOM 2175 CG2 VAL A 285 -13.502 -4.684 -14.051 1.00 93.67 A C +ATOM 2176 N PHE A 286 -9.443 -6.712 -13.025 1.00 94.02 A N +ATOM 2177 CA PHE A 286 -8.191 -7.351 -13.398 1.00 93.22 A C +ATOM 2178 C PHE A 286 -8.521 -8.106 -14.677 1.00 92.47 A C +ATOM 2179 O PHE A 286 -8.898 -9.281 -14.650 1.00 90.90 A O +ATOM 2180 CB PHE A 286 -7.717 -8.319 -12.306 1.00 92.79 A C +ATOM 2181 CG PHE A 286 -7.103 -7.631 -11.114 1.00 92.60 A C +ATOM 2182 CD1 PHE A 286 -5.890 -6.956 -11.234 1.00 90.75 A C +ATOM 2183 CD2 PHE A 286 -7.731 -7.670 -9.873 1.00 90.81 A C +ATOM 2184 CE1 PHE A 286 -5.323 -6.319 -10.141 1.00 89.88 A C +ATOM 2185 CE2 PHE A 286 -7.157 -7.029 -8.767 1.00 89.92 A C +ATOM 2186 CZ PHE A 286 -5.954 -6.359 -8.904 1.00 90.82 A C +ATOM 2187 N GLN A 287 -8.420 -7.418 -15.792 1.00 91.25 A N +ATOM 2188 CA GLN A 287 -8.762 -7.972 -17.094 1.00 90.54 A C +ATOM 2189 C GLN A 287 -7.635 -8.832 -17.668 1.00 89.36 A C +ATOM 2190 O GLN A 287 -6.860 -8.394 -18.510 1.00 85.39 A O +ATOM 2191 CB GLN A 287 -9.084 -6.826 -18.062 1.00 89.52 A C +ATOM 2192 CG GLN A 287 -9.947 -7.235 -19.249 1.00 84.30 A C +ATOM 2193 CD GLN A 287 -11.377 -7.522 -18.836 1.00 87.59 A C +ATOM 2194 NE2 GLN A 287 -11.853 -8.722 -19.146 1.00 77.80 A N +ATOM 2195 OE1 GLN A 287 -12.048 -6.668 -18.261 1.00 78.97 A O +ATOM 2196 N GLU A 288 -7.557 -10.060 -17.205 1.00 89.29 A N +ATOM 2197 CA GLU A 288 -6.522 -10.972 -17.662 1.00 87.98 A C +ATOM 2198 C GLU A 288 -6.986 -11.890 -18.784 1.00 88.46 A C +ATOM 2199 O GLU A 288 -6.235 -12.753 -19.246 1.00 84.27 A O +ATOM 2200 CB GLU A 288 -6.011 -11.809 -16.480 1.00 84.47 A C +ATOM 2201 CG GLU A 288 -5.471 -10.972 -15.335 1.00 77.36 A C +ATOM 2202 CD GLU A 288 -4.866 -11.810 -14.224 1.00 72.35 A C +ATOM 2203 OE1 GLU A 288 -3.857 -12.490 -14.481 1.00 66.30 A O +ATOM 2204 OE2 GLU A 288 -5.409 -11.787 -13.099 1.00 66.79 A O1- +ATOM 2205 N SER A 289 -8.215 -11.681 -19.215 1.00 85.74 A N +ATOM 2206 CA SER A 289 -8.796 -12.479 -20.284 1.00 86.72 A C +ATOM 2207 C SER A 289 -10.067 -11.797 -20.761 1.00 88.33 A C +ATOM 2208 O SER A 289 -10.575 -10.889 -20.103 1.00 86.47 A O +ATOM 2209 CB SER A 289 -9.131 -13.877 -19.771 1.00 83.51 A C +ATOM 2210 OG SER A 289 -9.879 -14.616 -20.725 1.00 78.42 A O +ATOM 2211 N TYR A 290 -10.588 -12.230 -21.908 1.00 89.77 A N +ATOM 2212 CA TYR A 290 -11.817 -11.670 -22.443 1.00 90.93 A C +ATOM 2213 C TYR A 290 -12.772 -12.806 -22.770 1.00 91.41 A C +ATOM 2214 O TYR A 290 -13.790 -12.618 -23.434 1.00 87.61 A O +ATOM 2215 CB TYR A 290 -11.529 -10.839 -23.702 1.00 88.99 A C +ATOM 2216 CG TYR A 290 -10.741 -9.584 -23.405 1.00 88.87 A C +ATOM 2217 CD1 TYR A 290 -11.352 -8.473 -22.835 1.00 84.92 A C +ATOM 2218 CD2 TYR A 290 -9.370 -9.517 -23.657 1.00 86.57 A C +ATOM 2219 CE1 TYR A 290 -10.634 -7.327 -22.525 1.00 84.30 A C +ATOM 2220 CE2 TYR A 290 -8.631 -8.375 -23.350 1.00 84.26 A C +ATOM 2221 CZ TYR A 290 -9.275 -7.285 -22.786 1.00 85.26 A C +ATOM 2222 OH TYR A 290 -8.548 -6.148 -22.466 1.00 82.17 A O +ATOM 2223 N SER A 291 -12.422 -13.984 -22.293 1.00 89.20 A N +ATOM 2224 CA SER A 291 -13.228 -15.179 -22.526 1.00 90.05 A C +ATOM 2225 C SER A 291 -14.453 -15.263 -21.611 1.00 90.10 A C +ATOM 2226 O SER A 291 -14.386 -14.921 -20.434 1.00 87.94 A O +ATOM 2227 CB SER A 291 -12.375 -16.418 -22.320 1.00 87.53 A C +ATOM 2228 OG SER A 291 -13.163 -17.596 -22.390 1.00 82.26 A O +ATOM 2229 N SER A 292 -15.558 -15.722 -22.163 1.00 89.32 A N +ATOM 2230 CA SER A 292 -16.781 -15.890 -21.389 1.00 89.16 A C +ATOM 2231 C SER A 292 -16.662 -17.136 -20.518 1.00 89.35 A C +ATOM 2232 O SER A 292 -17.512 -17.386 -19.663 1.00 86.49 A O +ATOM 2233 CB SER A 292 -17.986 -16.023 -22.321 1.00 87.43 A C +ATOM 2234 OG SER A 292 -17.862 -17.166 -23.140 1.00 82.78 A O +ATOM 2235 N LYS A 293 -15.609 -17.907 -20.757 1.00 90.60 A N +ATOM 2236 CA LYS A 293 -15.372 -19.137 -20.010 1.00 90.43 A C +ATOM 2237 C LYS A 293 -14.512 -18.917 -18.768 1.00 90.45 A C +ATOM 2238 O LYS A 293 -14.364 -19.814 -17.945 1.00 86.32 A O +ATOM 2239 CB LYS A 293 -14.677 -20.162 -20.907 1.00 88.59 A C +ATOM 2240 CG LYS A 293 -15.466 -20.593 -22.121 1.00 83.19 A C +ATOM 2241 CD LYS A 293 -16.636 -21.483 -21.725 1.00 73.55 A C +ATOM 2242 CE LYS A 293 -17.298 -22.081 -22.947 1.00 67.02 A C +ATOM 2243 NZ LYS A 293 -18.397 -23.038 -22.584 1.00 55.84 A N1+ +ATOM 2244 N LYS A 294 -13.950 -17.716 -18.644 1.00 90.24 A N +ATOM 2245 CA LYS A 294 -13.094 -17.405 -17.505 1.00 90.63 A C +ATOM 2246 C LYS A 294 -13.660 -16.298 -16.626 1.00 91.41 A C +ATOM 2247 O LYS A 294 -14.486 -15.495 -17.062 1.00 89.88 A O +ATOM 2248 CB LYS A 294 -11.696 -17.018 -17.995 1.00 88.58 A C +ATOM 2249 CG LYS A 294 -10.983 -18.139 -18.720 1.00 83.40 A C +ATOM 2250 CD LYS A 294 -9.560 -17.755 -19.099 1.00 77.13 A C +ATOM 2251 CE LYS A 294 -8.848 -18.894 -19.802 1.00 70.77 A C +ATOM 2252 NZ LYS A 294 -8.793 -20.126 -18.957 1.00 62.64 A N1+ +ATOM 2253 N LEU A 295 -13.207 -16.266 -15.376 1.00 91.51 A N +ATOM 2254 CA LEU A 295 -13.654 -15.266 -14.415 1.00 91.64 A C +ATOM 2255 C LEU A 295 -12.546 -14.260 -14.141 1.00 91.69 A C +ATOM 2256 O LEU A 295 -11.381 -14.631 -13.995 1.00 90.38 A O +ATOM 2257 CB LEU A 295 -14.057 -15.953 -13.105 1.00 90.81 A C +ATOM 2258 CG LEU A 295 -15.185 -16.987 -13.205 1.00 89.67 A C +ATOM 2259 CD1 LEU A 295 -15.395 -17.640 -11.845 1.00 87.40 A C +ATOM 2260 CD2 LEU A 295 -16.458 -16.312 -13.681 1.00 87.01 A C +ATOM 2261 N CYS A 296 -12.918 -12.992 -14.059 1.00 92.53 A N +ATOM 2262 CA CYS A 296 -11.961 -11.926 -13.796 1.00 93.19 A C +ATOM 2263 C CYS A 296 -12.298 -11.285 -12.460 1.00 93.62 A C +ATOM 2264 O CYS A 296 -13.459 -10.979 -12.180 1.00 92.94 A O +ATOM 2265 CB CYS A 296 -12.005 -10.882 -14.913 1.00 92.83 A C +ATOM 2266 SG CYS A 296 -11.152 -11.388 -16.427 1.00 91.74 A S +ATOM 2267 N THR A 297 -11.277 -11.096 -11.639 1.00 92.74 A N +ATOM 2268 CA THR A 297 -11.435 -10.518 -10.313 1.00 93.06 A C +ATOM 2269 C THR A 297 -11.556 -9.000 -10.316 1.00 93.66 A C +ATOM 2270 O THR A 297 -10.931 -8.315 -11.122 1.00 92.94 A O +ATOM 2271 CB THR A 297 -10.239 -10.915 -9.422 1.00 91.72 A C +ATOM 2272 CG2 THR A 297 -10.354 -10.304 -8.029 1.00 84.73 A C +ATOM 2273 OG1 THR A 297 -10.194 -12.343 -9.301 1.00 84.91 A O +ATOM 2274 N LEU A 298 -12.369 -8.485 -9.404 1.00 93.64 A N +ATOM 2275 CA LEU A 298 -12.540 -7.050 -9.265 1.00 94.30 A C +ATOM 2276 C LEU A 298 -11.654 -6.586 -8.112 1.00 94.25 A C +ATOM 2277 O LEU A 298 -11.523 -7.275 -7.099 1.00 93.08 A O +ATOM 2278 CB LEU A 298 -14.002 -6.705 -8.955 1.00 94.51 A C +ATOM 2279 CG LEU A 298 -15.053 -7.219 -9.941 1.00 93.05 A C +ATOM 2280 CD1 LEU A 298 -16.409 -6.629 -9.600 1.00 88.23 A C +ATOM 2281 CD2 LEU A 298 -14.672 -6.843 -11.368 1.00 87.34 A C +ATOM 2282 N ALA A 299 -11.047 -5.418 -8.270 1.00 95.03 A N +ATOM 2283 CA ALA A 299 -10.166 -4.868 -7.247 1.00 95.39 A C +ATOM 2284 C ALA A 299 -10.968 -4.104 -6.191 1.00 95.66 A C +ATOM 2285 O ALA A 299 -10.578 -3.021 -5.745 1.00 94.90 A O +ATOM 2286 CB ALA A 299 -9.122 -3.969 -7.895 1.00 95.05 A C +ATOM 2287 N ILE A 300 -12.098 -4.679 -5.816 1.00 94.96 A N +ATOM 2288 CA ILE A 300 -13.006 -4.112 -4.830 1.00 95.10 A C +ATOM 2289 C ILE A 300 -13.623 -5.285 -4.076 1.00 94.04 A C +ATOM 2290 O ILE A 300 -14.027 -6.267 -4.694 1.00 92.33 A O +ATOM 2291 CB ILE A 300 -14.166 -3.329 -5.497 1.00 95.42 A C +ATOM 2292 CG1 ILE A 300 -13.634 -2.227 -6.410 1.00 94.20 A C +ATOM 2293 CG2 ILE A 300 -15.085 -2.747 -4.424 1.00 93.94 A C +ATOM 2294 CD1 ILE A 300 -14.724 -1.503 -7.197 1.00 92.14 A C +ATOM 2295 N HIS A 301 -13.694 -5.203 -2.763 1.00 93.52 A N +ATOM 2296 CA HIS A 301 -14.352 -6.267 -2.009 1.00 92.51 A C +ATOM 2297 C HIS A 301 -14.783 -5.801 -0.628 1.00 93.49 A C +ATOM 2298 O HIS A 301 -14.526 -4.663 -0.232 1.00 93.27 A O +ATOM 2299 CB HIS A 301 -13.479 -7.537 -1.937 1.00 88.93 A C +ATOM 2300 CG HIS A 301 -12.288 -7.410 -1.039 1.00 86.68 A C +ATOM 2301 CD2 HIS A 301 -11.755 -6.356 -0.385 1.00 76.02 A C +ATOM 2302 ND1 HIS A 301 -11.506 -8.505 -0.720 1.00 72.36 A N +ATOM 2303 CE1 HIS A 301 -10.539 -8.125 0.083 1.00 75.47 A C +ATOM 2304 NE2 HIS A 301 -10.663 -6.821 0.314 1.00 79.33 A N +ATOM 2305 N ALA A 302 -15.473 -6.677 0.086 1.00 93.22 A N +ATOM 2306 CA ALA A 302 -15.997 -6.347 1.398 1.00 93.34 A C +ATOM 2307 C ALA A 302 -14.965 -6.504 2.504 1.00 93.19 A C +ATOM 2308 O ALA A 302 -14.124 -7.400 2.470 1.00 91.41 A O +ATOM 2309 CB ALA A 302 -17.207 -7.214 1.705 1.00 92.37 A C +ATOM 2310 N MET A 303 -15.045 -5.612 3.477 1.00 93.92 A N +ATOM 2311 CA MET A 303 -14.149 -5.641 4.622 1.00 93.75 A C +ATOM 2312 C MET A 303 -14.808 -4.850 5.740 1.00 94.17 A C +ATOM 2313 O MET A 303 -14.923 -3.629 5.659 1.00 93.00 A O +ATOM 2314 CB MET A 303 -12.789 -5.042 4.271 1.00 91.81 A C +ATOM 2315 CG MET A 303 -11.767 -5.137 5.382 1.00 83.98 A C +ATOM 2316 SD MET A 303 -10.137 -4.614 4.840 1.00 79.20 A S +ATOM 2317 CE MET A 303 -10.331 -2.842 4.857 1.00 68.42 A C +ATOM 2318 N ASP A 304 -15.251 -5.543 6.765 1.00 92.46 A N +ATOM 2319 CA ASP A 304 -15.898 -4.880 7.881 1.00 92.83 A C +ATOM 2320 C ASP A 304 -14.868 -4.446 8.918 1.00 93.05 A C +ATOM 2321 O ASP A 304 -14.397 -5.243 9.729 1.00 90.93 A O +ATOM 2322 CB ASP A 304 -16.941 -5.809 8.514 1.00 92.28 A C +ATOM 2323 CG ASP A 304 -18.087 -6.093 7.573 1.00 91.93 A C +ATOM 2324 OD1 ASP A 304 -18.679 -5.129 7.053 1.00 89.27 A O +ATOM 2325 OD2 ASP A 304 -18.400 -7.276 7.344 1.00 88.61 A O1- +ATOM 2326 N ILE A 305 -14.528 -3.169 8.870 1.00 91.71 A N +ATOM 2327 CA ILE A 305 -13.569 -2.593 9.799 1.00 91.85 A C +ATOM 2328 C ILE A 305 -14.326 -2.199 11.067 1.00 91.41 A C +ATOM 2329 O ILE A 305 -15.317 -1.475 11.006 1.00 90.21 A O +ATOM 2330 CB ILE A 305 -12.898 -1.351 9.178 1.00 91.62 A C +ATOM 2331 CG1 ILE A 305 -12.156 -1.770 7.900 1.00 90.36 A C +ATOM 2332 CG2 ILE A 305 -11.946 -0.708 10.175 1.00 90.44 A C +ATOM 2333 CD1 ILE A 305 -11.624 -0.611 7.082 1.00 87.04 A C +ATOM 2334 N PRO A 306 -13.877 -2.683 12.221 1.00 91.37 A N +ATOM 2335 CA PRO A 306 -14.544 -2.395 13.488 1.00 90.57 A C +ATOM 2336 C PRO A 306 -14.275 -1.005 14.042 1.00 91.01 A C +ATOM 2337 O PRO A 306 -13.351 -0.315 13.612 1.00 90.53 A O +ATOM 2338 CB PRO A 306 -13.995 -3.486 14.406 1.00 88.53 A C +ATOM 2339 CG PRO A 306 -12.585 -3.611 13.934 1.00 86.72 A C +ATOM 2340 CD PRO A 306 -12.738 -3.599 12.425 1.00 89.47 A C +ATOM 2341 N PRO A 307 -15.089 -0.574 15.007 1.00 90.74 A N +ATOM 2342 CA PRO A 307 -14.896 0.731 15.642 1.00 90.43 A C +ATOM 2343 C PRO A 307 -13.547 0.711 16.341 1.00 90.41 A C +ATOM 2344 O PRO A 307 -13.035 -0.372 16.663 1.00 88.71 A O +ATOM 2345 CB PRO A 307 -16.056 0.803 16.629 1.00 89.04 A C +ATOM 2346 CG PRO A 307 -17.123 -0.023 15.978 1.00 87.10 A C +ATOM 2347 CD PRO A 307 -16.334 -1.206 15.474 1.00 89.31 A C +ATOM 2348 N PRO A 308 -12.939 1.845 16.606 1.00 89.35 A N +ATOM 2349 CA PRO A 308 -13.453 3.187 16.331 1.00 89.78 A C +ATOM 2350 C PRO A 308 -13.265 3.687 14.900 1.00 91.10 A C +ATOM 2351 O PRO A 308 -13.910 4.650 14.491 1.00 89.78 A O +ATOM 2352 CB PRO A 308 -12.677 4.046 17.327 1.00 87.25 A C +ATOM 2353 CG PRO A 308 -11.334 3.389 17.327 1.00 82.78 A C +ATOM 2354 CD PRO A 308 -11.685 1.919 17.394 1.00 85.61 A C +ATOM 2355 N THR A 309 -12.396 3.042 14.135 1.00 89.68 A N +ATOM 2356 CA THR A 309 -12.159 3.476 12.760 1.00 90.50 A C +ATOM 2357 C THR A 309 -13.359 3.200 11.855 1.00 91.96 A C +ATOM 2358 O THR A 309 -13.726 4.033 11.015 1.00 90.49 A O +ATOM 2359 CB THR A 309 -10.922 2.782 12.164 1.00 88.94 A C +ATOM 2360 CG2 THR A 309 -10.645 3.287 10.763 1.00 82.28 A C +ATOM 2361 OG1 THR A 309 -9.784 3.061 12.997 1.00 82.90 A O +ATOM 2362 N GLY A 310 -13.960 2.026 12.015 1.00 92.06 A N +ATOM 2363 CA GLY A 310 -15.071 1.654 11.161 1.00 92.42 A C +ATOM 2364 C GLY A 310 -16.414 1.785 11.855 1.00 93.03 A C +ATOM 2365 O GLY A 310 -16.476 2.123 13.042 1.00 91.01 A O +ATOM 2366 N PRO A 311 -17.504 1.516 11.140 1.00 93.26 A N +ATOM 2367 CA PRO A 311 -17.569 1.100 9.733 1.00 94.13 A C +ATOM 2368 C PRO A 311 -17.057 2.194 8.802 1.00 94.92 A C +ATOM 2369 O PRO A 311 -17.298 3.377 9.023 1.00 93.66 A O +ATOM 2370 CB PRO A 311 -19.061 0.837 9.517 1.00 92.42 A C +ATOM 2371 CG PRO A 311 -19.550 0.494 10.885 1.00 88.98 A C +ATOM 2372 CD PRO A 311 -18.828 1.484 11.756 1.00 91.68 A C +ATOM 2373 N THR A 312 -16.355 1.789 7.765 1.00 94.75 A N +ATOM 2374 CA THR A 312 -15.794 2.758 6.837 1.00 95.38 A C +ATOM 2375 C THR A 312 -15.394 2.109 5.519 1.00 95.77 A C +ATOM 2376 O THR A 312 -15.139 0.911 5.454 1.00 94.90 A O +ATOM 2377 CB THR A 312 -14.542 3.445 7.434 1.00 94.51 A C +ATOM 2378 CG2 THR A 312 -13.435 2.419 7.689 1.00 91.55 A C +ATOM 2379 OG1 THR A 312 -14.038 4.429 6.520 1.00 91.32 A O +ATOM 2380 N TRP A 313 -15.356 2.924 4.486 1.00 96.26 A N +ATOM 2381 CA TRP A 313 -14.851 2.462 3.199 1.00 96.65 A C +ATOM 2382 C TRP A 313 -13.344 2.639 3.342 1.00 96.63 A C +ATOM 2383 O TRP A 313 -12.874 3.383 4.216 1.00 96.00 A O +ATOM 2384 CB TRP A 313 -15.336 3.357 2.059 1.00 96.75 A C +ATOM 2385 CG TRP A 313 -16.761 3.154 1.670 1.00 96.81 A C +ATOM 2386 CD1 TRP A 313 -17.871 3.577 2.344 1.00 95.54 A C +ATOM 2387 CD2 TRP A 313 -17.241 2.473 0.494 1.00 96.57 A C +ATOM 2388 CE2 TRP A 313 -18.652 2.525 0.537 1.00 96.44 A C +ATOM 2389 CE3 TRP A 313 -16.608 1.832 -0.581 1.00 96.49 A C +ATOM 2390 NE1 TRP A 313 -19.011 3.203 1.668 1.00 95.61 A N +ATOM 2391 CZ2 TRP A 313 -19.448 1.960 -0.477 1.00 96.30 A C +ATOM 2392 CZ3 TRP A 313 -17.397 1.268 -1.581 1.00 95.33 A C +ATOM 2393 CH2 TRP A 313 -18.801 1.336 -1.522 1.00 95.28 A C +ATOM 2394 N ALA A 314 -12.582 1.969 2.499 1.00 96.62 A N +ATOM 2395 CA ALA A 314 -11.137 2.119 2.510 1.00 96.60 A C +ATOM 2396 C ALA A 314 -10.729 2.287 1.051 1.00 96.91 A C +ATOM 2397 O ALA A 314 -11.067 1.461 0.205 1.00 96.31 A O +ATOM 2398 CB ALA A 314 -10.454 0.897 3.117 1.00 95.85 A C +ATOM 2399 N LEU A 315 -10.033 3.377 0.764 1.00 96.50 A N +ATOM 2400 CA LEU A 315 -9.568 3.638 -0.588 1.00 97.01 A C +ATOM 2401 C LEU A 315 -8.108 3.204 -0.660 1.00 97.00 A C +ATOM 2402 O LEU A 315 -7.211 3.921 -0.229 1.00 96.52 A O +ATOM 2403 CB LEU A 315 -9.708 5.135 -0.907 1.00 97.17 A C +ATOM 2404 CG LEU A 315 -11.130 5.693 -0.751 1.00 96.53 A C +ATOM 2405 CD1 LEU A 315 -11.148 7.182 -1.071 1.00 95.71 A C +ATOM 2406 CD2 LEU A 315 -12.081 4.941 -1.663 1.00 95.12 A C +ATOM 2407 N GLY A 316 -7.890 1.988 -1.183 1.00 96.89 A N +ATOM 2408 CA GLY A 316 -6.557 1.436 -1.271 1.00 96.84 A C +ATOM 2409 C GLY A 316 -5.867 1.683 -2.594 1.00 97.58 A C +ATOM 2410 O GLY A 316 -6.155 2.659 -3.289 1.00 97.32 A O +ATOM 2411 N ALA A 317 -4.952 0.791 -2.953 1.00 96.79 A N +ATOM 2412 CA ALA A 317 -4.174 0.927 -4.178 1.00 96.98 A C +ATOM 2413 C ALA A 317 -5.019 1.099 -5.440 1.00 97.27 A C +ATOM 2414 O ALA A 317 -4.616 1.807 -6.358 1.00 96.99 A O +ATOM 2415 CB ALA A 317 -3.243 -0.268 -4.332 1.00 96.48 A C +ATOM 2416 N THR A 318 -6.174 0.462 -5.480 1.00 95.52 A N +ATOM 2417 CA THR A 318 -7.059 0.578 -6.642 1.00 96.06 A C +ATOM 2418 C THR A 318 -7.360 2.052 -6.920 1.00 96.83 A C +ATOM 2419 O THR A 318 -7.408 2.483 -8.064 1.00 95.98 A O +ATOM 2420 CB THR A 318 -8.389 -0.165 -6.393 1.00 95.21 A C +ATOM 2421 CG2 THR A 318 -9.271 -0.110 -7.635 1.00 92.08 A C +ATOM 2422 OG1 THR A 318 -8.126 -1.530 -6.058 1.00 91.58 A O +ATOM 2423 N PHE A 319 -7.565 2.820 -5.847 1.00 97.41 A N +ATOM 2424 CA PHE A 319 -7.873 4.242 -5.957 1.00 97.91 A C +ATOM 2425 C PHE A 319 -6.617 5.081 -6.168 1.00 98.11 A C +ATOM 2426 O PHE A 319 -6.582 5.964 -7.026 1.00 97.72 A O +ATOM 2427 CB PHE A 319 -8.588 4.701 -4.681 1.00 98.03 A C +ATOM 2428 CG PHE A 319 -9.147 6.098 -4.764 1.00 98.24 A C +ATOM 2429 CD1 PHE A 319 -10.403 6.323 -5.318 1.00 97.79 A C +ATOM 2430 CD2 PHE A 319 -8.437 7.182 -4.263 1.00 97.76 A C +ATOM 2431 CE1 PHE A 319 -10.933 7.607 -5.386 1.00 97.22 A C +ATOM 2432 CE2 PHE A 319 -8.962 8.466 -4.329 1.00 97.27 A C +ATOM 2433 CZ PHE A 319 -10.208 8.685 -4.893 1.00 97.66 A C +ATOM 2434 N ILE A 320 -5.580 4.787 -5.391 1.00 97.97 A N +ATOM 2435 CA ILE A 320 -4.336 5.534 -5.463 1.00 98.04 A C +ATOM 2436 C ILE A 320 -3.623 5.415 -6.817 1.00 97.99 A C +ATOM 2437 O ILE A 320 -2.937 6.342 -7.236 1.00 97.34 A O +ATOM 2438 CB ILE A 320 -3.403 5.118 -4.306 1.00 97.66 A C +ATOM 2439 CG1 ILE A 320 -4.090 5.426 -2.970 1.00 95.97 A C +ATOM 2440 CG2 ILE A 320 -2.067 5.840 -4.391 1.00 96.42 A C +ATOM 2441 CD1 ILE A 320 -3.404 4.841 -1.750 1.00 90.99 A C +ATOM 2442 N ARG A 321 -3.804 4.305 -7.518 1.00 97.37 A N +ATOM 2443 CA ARG A 321 -3.197 4.154 -8.836 1.00 96.78 A C +ATOM 2444 C ARG A 321 -3.732 5.226 -9.788 1.00 96.83 A C +ATOM 2445 O ARG A 321 -3.022 5.694 -10.670 1.00 96.08 A O +ATOM 2446 CB ARG A 321 -3.506 2.768 -9.426 1.00 95.51 A C +ATOM 2447 CG ARG A 321 -2.550 1.667 -9.021 1.00 91.99 A C +ATOM 2448 CD ARG A 321 -2.694 0.457 -9.955 1.00 92.66 A C +ATOM 2449 NE ARG A 321 -3.970 -0.232 -9.794 1.00 91.35 A N +ATOM 2450 CZ ARG A 321 -4.232 -1.087 -8.812 1.00 93.29 A C +ATOM 2451 NH1 ARG A 321 -3.314 -1.373 -7.891 1.00 85.60 A N1+ +ATOM 2452 NH2 ARG A 321 -5.427 -1.680 -8.744 1.00 86.67 A N +ATOM 2453 N LYS A 322 -4.984 5.592 -9.597 1.00 97.48 A N +ATOM 2454 CA LYS A 322 -5.620 6.583 -10.452 1.00 97.49 A C +ATOM 2455 C LYS A 322 -5.383 8.005 -9.951 1.00 97.68 A C +ATOM 2456 O LYS A 322 -5.253 8.936 -10.746 1.00 96.86 A O +ATOM 2457 CB LYS A 322 -7.125 6.316 -10.523 1.00 96.75 A C +ATOM 2458 CG LYS A 322 -7.923 7.217 -11.465 1.00 94.33 A C +ATOM 2459 CD LYS A 322 -7.602 6.940 -12.919 1.00 92.13 A C +ATOM 2460 CE LYS A 322 -8.548 7.668 -13.869 1.00 90.23 A C +ATOM 2461 NZ LYS A 322 -9.951 7.152 -13.780 1.00 85.30 A N1+ +ATOM 2462 N PHE A 323 -5.313 8.163 -8.638 1.00 98.01 A N +ATOM 2463 CA PHE A 323 -5.133 9.488 -8.046 1.00 98.15 A C +ATOM 2464 C PHE A 323 -3.940 9.596 -7.099 1.00 98.21 A C +ATOM 2465 O PHE A 323 -3.945 9.045 -6.007 1.00 97.64 A O +ATOM 2466 CB PHE A 323 -6.417 9.884 -7.316 1.00 98.05 A C +ATOM 2467 CG PHE A 323 -7.644 9.856 -8.198 1.00 98.06 A C +ATOM 2468 CD1 PHE A 323 -7.823 10.823 -9.178 1.00 97.25 A C +ATOM 2469 CD2 PHE A 323 -8.581 8.840 -8.082 1.00 97.33 A C +ATOM 2470 CE1 PHE A 323 -8.921 10.780 -10.035 1.00 96.69 A C +ATOM 2471 CE2 PHE A 323 -9.692 8.786 -8.938 1.00 96.79 A C +ATOM 2472 CZ PHE A 323 -9.853 9.761 -9.915 1.00 96.97 A C +ATOM 2473 N TYR A 324 -2.929 10.346 -7.539 1.00 98.03 A N +ATOM 2474 CA TYR A 324 -1.727 10.590 -6.750 1.00 98.28 A C +ATOM 2475 C TYR A 324 -2.214 11.183 -5.432 1.00 98.33 A C +ATOM 2476 O TYR A 324 -3.076 12.066 -5.426 1.00 97.82 A O +ATOM 2477 CB TYR A 324 -0.838 11.587 -7.496 1.00 97.82 A C +ATOM 2478 CG TYR A 324 0.509 11.842 -6.863 1.00 97.92 A C +ATOM 2479 CD1 TYR A 324 0.656 12.769 -5.831 1.00 97.25 A C +ATOM 2480 CD2 TYR A 324 1.638 11.178 -7.325 1.00 97.17 A C +ATOM 2481 CE1 TYR A 324 1.900 13.021 -5.271 1.00 96.54 A C +ATOM 2482 CE2 TYR A 324 2.899 11.434 -6.768 1.00 96.63 A C +ATOM 2483 CZ TYR A 324 3.021 12.351 -5.746 1.00 97.35 A C +ATOM 2484 OH TYR A 324 4.261 12.607 -5.201 1.00 96.64 A O +ATOM 2485 N THR A 325 -1.663 10.712 -4.318 1.00 98.16 A N +ATOM 2486 CA THR A 325 -2.140 11.162 -3.011 1.00 98.26 A C +ATOM 2487 C THR A 325 -1.092 11.793 -2.108 1.00 98.26 A C +ATOM 2488 O THR A 325 -0.017 11.226 -1.900 1.00 97.60 A O +ATOM 2489 CB THR A 325 -2.782 9.982 -2.262 1.00 97.88 A C +ATOM 2490 CG2 THR A 325 -3.445 10.455 -0.974 1.00 95.50 A C +ATOM 2491 OG1 THR A 325 -3.773 9.361 -3.094 1.00 94.40 A O +ATOM 2492 N GLU A 326 -1.424 12.961 -1.559 1.00 98.36 A N +ATOM 2493 CA GLU A 326 -0.545 13.651 -0.630 1.00 98.39 A C +ATOM 2494 C GLU A 326 -1.174 13.640 0.752 1.00 98.45 A C +ATOM 2495 O GLU A 326 -2.325 14.044 0.921 1.00 97.99 A O +ATOM 2496 CB GLU A 326 -0.318 15.103 -1.051 1.00 97.61 A C +ATOM 2497 CG GLU A 326 0.650 15.848 -0.144 1.00 94.84 A C +ATOM 2498 CD GLU A 326 0.709 17.349 -0.429 1.00 93.86 A C +ATOM 2499 OE1 GLU A 326 -0.218 18.061 -0.009 1.00 88.03 A O +ATOM 2500 OE2 GLU A 326 1.672 17.793 -1.072 1.00 88.22 A O1- +ATOM 2501 N PHE A 327 -0.407 13.186 1.741 1.00 98.39 A N +ATOM 2502 CA PHE A 327 -0.865 13.125 3.119 1.00 98.35 A C +ATOM 2503 C PHE A 327 -0.219 14.302 3.850 1.00 98.12 A C +ATOM 2504 O PHE A 327 0.988 14.311 4.091 1.00 97.23 A O +ATOM 2505 CB PHE A 327 -0.453 11.788 3.733 1.00 98.32 A C +ATOM 2506 CG PHE A 327 -1.139 10.598 3.105 1.00 98.44 A C +ATOM 2507 CD1 PHE A 327 -2.356 10.135 3.601 1.00 98.11 A C +ATOM 2508 CD2 PHE A 327 -0.605 9.978 1.978 1.00 98.02 A C +ATOM 2509 CE1 PHE A 327 -3.016 9.069 3.005 1.00 97.67 A C +ATOM 2510 CE2 PHE A 327 -1.268 8.914 1.364 1.00 97.67 A C +ATOM 2511 CZ PHE A 327 -2.471 8.460 1.883 1.00 97.97 A C +ATOM 2512 N ASP A 328 -1.033 15.290 4.167 1.00 98.17 A N +ATOM 2513 CA ASP A 328 -0.572 16.539 4.772 1.00 97.82 A C +ATOM 2514 C ASP A 328 -0.760 16.554 6.290 1.00 97.64 A C +ATOM 2515 O ASP A 328 -1.870 16.757 6.787 1.00 96.24 A O +ATOM 2516 CB ASP A 328 -1.348 17.684 4.118 1.00 97.37 A C +ATOM 2517 CG ASP A 328 -0.827 19.058 4.503 1.00 96.96 A C +ATOM 2518 OD1 ASP A 328 -0.113 19.196 5.522 1.00 94.88 A O +ATOM 2519 OD2 ASP A 328 -1.155 20.020 3.769 1.00 94.20 A O1- +ATOM 2520 N ARG A 329 0.328 16.355 7.017 1.00 97.37 A N +ATOM 2521 CA ARG A 329 0.290 16.342 8.476 1.00 96.76 A C +ATOM 2522 C ARG A 329 0.127 17.737 9.069 1.00 96.30 A C +ATOM 2523 O ARG A 329 -0.571 17.918 10.063 1.00 94.54 A O +ATOM 2524 CB ARG A 329 1.565 15.698 9.041 1.00 95.82 A C +ATOM 2525 CG ARG A 329 1.575 14.178 8.992 1.00 91.12 A C +ATOM 2526 CD ARG A 329 0.614 13.589 10.038 1.00 89.94 A C +ATOM 2527 NE ARG A 329 1.032 13.916 11.402 1.00 88.38 A N +ATOM 2528 CZ ARG A 329 1.958 13.241 12.081 1.00 89.03 A C +ATOM 2529 NH1 ARG A 329 2.549 12.181 11.554 1.00 82.05 A N1+ +ATOM 2530 NH2 ARG A 329 2.286 13.622 13.314 1.00 80.59 A N +ATOM 2531 N ARG A 330 0.765 18.717 8.460 1.00 95.68 A N +ATOM 2532 CA ARG A 330 0.688 20.075 8.971 1.00 95.11 A C +ATOM 2533 C ARG A 330 -0.726 20.641 8.995 1.00 95.40 A C +ATOM 2534 O ARG A 330 -1.139 21.271 9.964 1.00 93.75 A O +ATOM 2535 CB ARG A 330 1.589 21.008 8.156 1.00 93.69 A C +ATOM 2536 CG ARG A 330 1.622 22.422 8.709 1.00 85.41 A C +ATOM 2537 CD ARG A 330 2.599 23.312 7.959 1.00 79.47 A C +ATOM 2538 NE ARG A 330 2.713 24.625 8.580 1.00 71.41 A N +ATOM 2539 CZ ARG A 330 3.507 25.599 8.156 1.00 64.33 A C +ATOM 2540 NH1 ARG A 330 4.275 25.401 7.102 1.00 58.36 A N1+ +ATOM 2541 NH2 ARG A 330 3.534 26.756 8.792 1.00 57.73 A N +ATOM 2542 N ASN A 331 -1.460 20.404 7.915 1.00 96.47 A N +ATOM 2543 CA ASN A 331 -2.820 20.930 7.816 1.00 96.61 A C +ATOM 2544 C ASN A 331 -3.910 19.882 8.019 1.00 97.21 A C +ATOM 2545 O ASN A 331 -5.089 20.168 7.830 1.00 96.44 A O +ATOM 2546 CB ASN A 331 -2.999 21.611 6.460 1.00 96.13 A C +ATOM 2547 CG ASN A 331 -1.992 22.717 6.232 1.00 94.38 A C +ATOM 2548 ND2 ASN A 331 -2.083 23.773 7.026 1.00 84.53 A N +ATOM 2549 OD1 ASN A 331 -1.124 22.630 5.361 1.00 86.24 A O +ATOM 2550 N ASN A 332 -3.508 18.671 8.403 1.00 97.07 A N +ATOM 2551 CA ASN A 332 -4.445 17.578 8.626 1.00 97.28 A C +ATOM 2552 C ASN A 332 -5.444 17.441 7.485 1.00 97.74 A C +ATOM 2553 O ASN A 332 -6.660 17.538 7.676 1.00 96.86 A O +ATOM 2554 CB ASN A 332 -5.179 17.771 9.959 1.00 95.75 A C +ATOM 2555 CG ASN A 332 -4.278 17.566 11.155 1.00 90.47 A C +ATOM 2556 ND2 ASN A 332 -4.249 18.550 12.047 1.00 78.41 A N +ATOM 2557 OD1 ASN A 332 -3.607 16.546 11.275 1.00 80.77 A O +ATOM 2558 N ARG A 333 -4.905 17.189 6.291 1.00 97.79 A N +ATOM 2559 CA ARG A 333 -5.745 17.029 5.109 1.00 97.81 A C +ATOM 2560 C ARG A 333 -5.093 16.070 4.126 1.00 98.10 A C +ATOM 2561 O ARG A 333 -3.913 15.741 4.250 1.00 97.73 A O +ATOM 2562 CB ARG A 333 -5.957 18.387 4.437 1.00 96.63 A C +ATOM 2563 CG ARG A 333 -4.665 19.031 3.952 1.00 94.85 A C +ATOM 2564 CD ARG A 333 -4.903 20.398 3.324 1.00 94.90 A C +ATOM 2565 NE ARG A 333 -3.652 20.976 2.806 1.00 93.56 A N +ATOM 2566 CZ ARG A 333 -3.571 22.113 2.135 1.00 93.51 A C +ATOM 2567 NH1 ARG A 333 -4.663 22.818 1.893 1.00 90.21 A N1+ +ATOM 2568 NH2 ARG A 333 -2.400 22.541 1.710 1.00 88.60 A N +ATOM 2569 N ILE A 334 -5.878 15.630 3.146 1.00 98.11 A N +ATOM 2570 CA ILE A 334 -5.384 14.721 2.122 1.00 98.27 A C +ATOM 2571 C ILE A 334 -5.643 15.377 0.779 1.00 98.15 A C +ATOM 2572 O ILE A 334 -6.729 15.905 0.544 1.00 97.45 A O +ATOM 2573 CB ILE A 334 -6.103 13.358 2.182 1.00 97.96 A C +ATOM 2574 CG1 ILE A 334 -5.772 12.669 3.511 1.00 96.27 A C +ATOM 2575 CG2 ILE A 334 -5.680 12.488 1.009 1.00 96.93 A C +ATOM 2576 CD1 ILE A 334 -6.467 11.334 3.714 1.00 94.24 A C +ATOM 2577 N GLY A 335 -4.647 15.351 -0.092 1.00 98.22 A N +ATOM 2578 CA GLY A 335 -4.795 15.950 -1.403 1.00 98.14 A C +ATOM 2579 C GLY A 335 -4.741 14.900 -2.496 1.00 98.49 A C +ATOM 2580 O GLY A 335 -3.956 13.963 -2.424 1.00 98.01 A O +ATOM 2581 N PHE A 336 -5.587 15.070 -3.513 1.00 98.14 A N +ATOM 2582 CA PHE A 336 -5.631 14.151 -4.640 1.00 98.16 A C +ATOM 2583 C PHE A 336 -5.417 14.906 -5.941 1.00 97.95 A C +ATOM 2584 O PHE A 336 -5.884 16.035 -6.102 1.00 97.17 A O +ATOM 2585 CB PHE A 336 -6.983 13.441 -4.727 1.00 97.97 A C +ATOM 2586 CG PHE A 336 -7.285 12.527 -3.566 1.00 98.21 A C +ATOM 2587 CD1 PHE A 336 -6.542 11.372 -3.366 1.00 97.60 A C +ATOM 2588 CD2 PHE A 336 -8.335 12.809 -2.704 1.00 97.52 A C +ATOM 2589 CE1 PHE A 336 -6.833 10.510 -2.315 1.00 97.13 A C +ATOM 2590 CE2 PHE A 336 -8.642 11.952 -1.654 1.00 97.15 A C +ATOM 2591 CZ PHE A 336 -7.896 10.793 -1.456 1.00 97.64 A C +ATOM 2592 N ALA A 337 -4.724 14.275 -6.881 1.00 98.07 A N +ATOM 2593 CA ALA A 337 -4.475 14.842 -8.198 1.00 97.87 A C +ATOM 2594 C ALA A 337 -4.397 13.660 -9.153 1.00 98.17 A C +ATOM 2595 O ALA A 337 -4.012 12.562 -8.757 1.00 97.32 A O +ATOM 2596 CB ALA A 337 -3.162 15.622 -8.216 1.00 96.78 A C +ATOM 2597 N LEU A 338 -4.772 13.868 -10.409 1.00 97.33 A N +ATOM 2598 CA LEU A 338 -4.732 12.781 -11.388 1.00 97.24 A C +ATOM 2599 C LEU A 338 -3.290 12.305 -11.556 1.00 97.21 A C +ATOM 2600 O LEU A 338 -2.392 13.095 -11.840 1.00 95.68 A O +ATOM 2601 CB LEU A 338 -5.280 13.263 -12.733 1.00 96.11 A C +ATOM 2602 CG LEU A 338 -5.415 12.200 -13.815 1.00 92.01 A C +ATOM 2603 CD1 LEU A 338 -6.415 11.133 -13.378 1.00 88.51 A C +ATOM 2604 CD2 LEU A 338 -5.877 12.853 -15.113 1.00 88.13 A C +ATOM 2605 N ALA A 339 -3.071 11.018 -11.374 1.00 96.61 A N +ATOM 2606 CA ALA A 339 -1.732 10.448 -11.491 1.00 96.26 A C +ATOM 2607 C ALA A 339 -1.300 10.260 -12.941 1.00 95.50 A C +ATOM 2608 O ALA A 339 -2.124 10.082 -13.834 1.00 93.27 A O +ATOM 2609 CB ALA A 339 -1.674 9.107 -10.760 1.00 95.37 A C +ATOM 2610 N ARG A 340 0.004 10.285 -13.161 1.00 95.10 A N +ATOM 2611 CA ARG A 340 0.569 10.085 -14.484 1.00 93.98 A C +ATOM 2612 C ARG A 340 1.931 9.428 -14.372 1.00 92.19 A C +ATOM 2613 O ARG A 340 2.498 9.017 -15.396 1.00 87.26 A O +ATOM 2614 CB ARG A 340 0.692 11.403 -15.252 1.00 88.84 A C +ATOM 2615 CG ARG A 340 1.696 12.377 -14.675 1.00 83.15 A C +ATOM 2616 CD ARG A 340 1.795 13.634 -15.547 1.00 83.00 A C +ATOM 2617 NE ARG A 340 2.701 14.620 -14.971 1.00 81.68 A N +ATOM 2618 CZ ARG A 340 2.909 15.825 -15.491 1.00 80.63 A C +ATOM 2619 NH1 ARG A 340 2.290 16.180 -16.599 1.00 76.30 A N1+ +ATOM 2620 NH2 ARG A 340 3.733 16.653 -14.904 1.00 71.92 A N +ATOM 2621 OXT ARG A 340 2.479 9.342 -13.280 1.00 75.11 A O1- +TER +END diff --git a/provada/__init__.py b/provada/__init__.py index e3b6e6e..8f9f6e4 100644 --- a/provada/__init__.py +++ b/provada/__init__.py @@ -4,12 +4,12 @@ provada: core utilities for the ProVADA package. """ +# Import submodules + # Filesystem paths from .paths import PARSE_CHAINS_SCRIPT, MAKE_FIXED_POS_SCRIPT, MPNN_SCRIPT -# Import submodules - -# util functions +# util functions from . import utils # base sequence info from .base_sequence_info import BaseSequenceInfo diff --git a/provada/paths.py b/provada/paths.py index 322f618..9f1a238 100644 --- a/provada/paths.py +++ b/provada/paths.py @@ -2,10 +2,13 @@ from pathlib import Path -# --- Core Project Directories --- +# --- Core Project Directories --- REPO_ROOT = Path(__file__).resolve().parent.parent +# --- Path to ProteinMPNN run script --- +MPNN_SCRIPT = REPO_ROOT / "ProteinMPNN/protein_mpnn_run.py" + # PACKAGE_ROOT is the root of the installable provada package (e.g., /path/to/package_dir/provada/) PACKAGE_ROOT = REPO_ROOT / "provada" @@ -18,20 +21,6 @@ # Path to the script that creates the fixed positions dictionary MAKE_FIXED_POS_SCRIPT = UTILS_DIR / "define_design_constraints.py" - -# --- Path to External Dependencies --- - -# !! IMPORTANT !! -# The user MUST update this path to point to their local installation -# of the main ProteinMPNN script. ProVADA will not work without it. -# This should be an ABSOLUTE path. -# -# EXAMPLE: -# MPNN_SCRIPT = Path("/home/user/apps/ProteinMPNN/protein_mpnn_run.py") -# -MPNN_SCRIPT = None # Set to None to force an error if not configured by the user. - - # --- Helper Function for Validation --- def get_mpnn_script_path(): diff --git a/provada/sampler/mada.py b/provada/sampler/mada.py index 3753d31..30a3340 100644 --- a/provada/sampler/mada.py +++ b/provada/sampler/mada.py @@ -15,7 +15,7 @@ ) from provada.base_sequence_info import BaseSequenceInfo from provada.sampler import SamplerParams, SamplerResult, TopProteinTracker - +from provada.utils.log import get_logger, setup_logger # ------------------------------- @@ -38,8 +38,9 @@ def resample_population_stochastic(seqs, scores, top_k_frac, temp, prev_temp) -> elite_indices (np.ndarray): the K indices picked as elites counts (dict): mapping elite_index -> how many copies in new population """ + logger = get_logger(__name__) N = len(seqs) - + scores = np.asarray(scores, dtype=float) # Annealed log‐weights if prev_temp is np.inf: @@ -63,12 +64,11 @@ def resample_population_stochastic(seqs, scores, top_k_frac, temp, prev_temp) -> counts = dict(Counter(elite_idx)) elite_scores = scores[elite_idx] - print("Elite indices:", elite_idx) + logger.info(f"Elite indices: {elite_idx}") return elite_idx, elite_scores, counts - def resample_population_greedy(seqs, scores, top_k_frac, temp, prev_temp) -> tuple: """ Two‐stage resampling: @@ -114,8 +114,6 @@ def resample_population_greedy(seqs, scores, top_k_frac, temp, prev_temp) -> tup return resampled_idx, resampled_scores, counts - - # ------------------------------- # Single SIS iteration # ------------------------------- @@ -217,7 +215,7 @@ def mh_step(proposal_seqs: np.ndarray, new_score = proposal_scores[i] if verbose: - print("new score: %.3f, orig score: %.3f" % (new_score, orig_score)) + print(f"new score: {new_score}, orig score: {orig_score}") mh_ratio = np.exp((new_score - orig_score) / temperature) @@ -299,12 +297,15 @@ def MADA( """ Perform population-based sampling with iterative mutation, evaluation, and selection. """ + logger = get_logger(__name__) + + logger.debug(f"Starting MADA with {num_iter} iterations") assert num_iter >= 2, "Number of iterations must >= 2" seq_len = len(sequence) init_mask_frac = sampler_params.init_mask_frac min_mask_frac = sampler_params.min_mask_frac - + top_k_frac = sampler_params.top_k_frac alpha = sampler_params.alpha @@ -315,7 +316,6 @@ def MADA( ) T_schedule = np.concatenate(([np.inf], T_schedule)) - # Anneal the mismatch penalty if sampler_params.anneal_mismatch_penalty: mismatch_penalty_schedule = ( @@ -330,16 +330,17 @@ def MADA( mismatch_penalty_schedule = np.ones(num_iter) * sampler_params.mismatch_penalty sampler_params.mismatch_penalty_schedule = mismatch_penalty_schedule - print(f"Mismatch penalty schedule: {mismatch_penalty_schedule}") - print(f"Temperature schedule: {T_schedule}") + if verbose: + print(f"Mismatch penalty schedule: {mismatch_penalty_schedule}") + print(f"Temperature schedule: {T_schedule}") masking_frac_schedule = make_mask_schedule(num_iter, init_mask_frac, min_mask_frac, alpha=alpha) - print(f"Masking fraction schedule: {masking_frac_schedule}") - - + if verbose: + print(f"Masking fraction schedule: {masking_frac_schedule}") + # Initialize the population with copies of the initial sequence population = [np.asarray(arr_to_aa(sequence)) for _ in range(num_seqs)] tracker = TopProteinTracker(max_size=num_seqs) @@ -375,7 +376,7 @@ def MADA( proposal_scores = [] hard_fixed_positions = base_protein_info.hard_fixed_positions - # mask & fill each chain + # mask & fill each chain if t == 0: # For the first iteration, we use the initial sequence masked_seq = generate_masked_seq_arr( @@ -422,7 +423,7 @@ def MADA( frac_mismatches = get_mismatch_fraction_multiseqs(seqs = proposals, ref_seq= sequence) - + # logging for i in range(len(proposals)): row = { @@ -445,7 +446,6 @@ def MADA( line=row ) - if t > 0: for idx, idx_num_seq in counts.items(): # idx : index of the chain to fill @@ -456,7 +456,7 @@ def MADA( masked_seq = generate_masked_seq_arr(num_fixed_positions = max(1, (1 - mask_frac) * (seq_len - len(hard_fixed_positions))), input_seq = arr_to_aa(cur_seq), hard_fixed_positions = hard_fixed_positions) - + # Call MPNN once to fill the initial sequence x with population size mpnn_output = fill_mpnn( masked_seq, @@ -505,7 +505,7 @@ def MADA( frac_mismatches = get_mismatch_fraction_multiseqs(seqs = cur_proposals, ref_seq= sequence) - + # logging for i in range(len(cur_proposals)): row = { @@ -531,8 +531,8 @@ def MADA( proposals.extend(cur_proposals) proposal_scores.extend(cur_proposal_scores) - - # Update + + # Update population = proposals scores = proposal_scores @@ -552,16 +552,16 @@ def MADA( else: # last step: rejection sampling # population, scores = rejection_sampler( - # population, + # population, # scores, # top_k_frac=1.0 # ) pass - - print("Iteration %d, best score: %.3f" % (t, max(scores))) + + logger.debug("Iteration %d, best score: %.3f" % (t, max(scores))) best_prob = max(tracker.get_all_scores(f"prob_{base_protein_info.target_label}")) - print("Iteration %d, best probability: %.3f" % (t, best_prob)) - print("[Fraction of mismatches] Iteration %d, avg fraction of mismatches: %.3f" % (t, np.mean(frac_mismatches))) + logger.debug("Iteration %d, best probability: %.3f" % (t, best_prob)) + logger.debug("[Fraction of mismatches] Iteration %d, avg fraction of mismatches: %.3f" % (t, np.mean(frac_mismatches))) # Finalize results, outputting the top k sequences and scores final_sequences, final_fitness, final_mpnn_scores, final_cls_probs, final_perps = [], [], [], [], [] @@ -587,4 +587,4 @@ def MADA( perplexities=final_perps, trajectory=traj_df, top_tracker=tracker - ) \ No newline at end of file + ) diff --git a/provada/utils/__init__.py b/provada/utils/__init__.py index 4a7a0c3..1d1a4d0 100644 --- a/provada/utils/__init__.py +++ b/provada/utils/__init__.py @@ -14,8 +14,7 @@ generate_masked_seq_str, generate_masked_seq_arr, get_masked_positions, - compute_diversity_metrics_str, - compute_diversity_metrics_int, + compute_diversity_metrics, append_csv_line, get_mismatch_fraction_multiseqs, generate_masked_seqs_str, @@ -52,8 +51,7 @@ "generate_masked_seq_str", "generate_masked_seqs_str", "get_masked_positions", - "compute_diversity_metrics_str", - "compute_diversity_metrics_int", + "compute_diversity_metrics", "generate_masked_seq_arr", "append_csv_line", "get_mismatch_fraction_multiseqs", diff --git a/provada/utils/helpers.py b/provada/utils/helpers.py index 8c8d022..4903c80 100644 --- a/provada/utils/helpers.py +++ b/provada/utils/helpers.py @@ -6,7 +6,10 @@ import numpy as np from pathlib import Path from typing import Union - +from provada.utils.sequences.pairwise_metrics import ( + sequence_similarity, + sequence_identity, +) AA_LIST = ['A','C','D','E','F','G','H','I','K','L','M','N','P','Q','R','S','T','V','W','Y', '_'] # '_' is used for masking positions @@ -43,7 +46,7 @@ def aa_to_arr(seq: str, default_to_A = True) -> np.ndarray: return seq if not isinstance(seq, str): raise ValueError("Input must be a string") - + aa2idx = {aa: idx for idx, aa in enumerate(AA_LIST)} arr = [] for aa in seq: @@ -56,9 +59,8 @@ def aa_to_arr(seq: str, default_to_A = True) -> np.ndarray: arr.append(aa2idx['A']) else: raise ValueError(f"Invalid character '{aa}' in sequence.") - - return np.array(arr, dtype=int) + return np.array(arr, dtype=int) def arr_to_aa(arr): @@ -84,7 +86,6 @@ def parse_masked_seq(masked_seq_str: str) -> list: return masked - def masked_seq_arr_to_str(masked_seq: np.ndarray) -> str: """ Convert a masked sequence array (1D numpy array) to a string. @@ -96,7 +97,6 @@ def masked_seq_arr_to_str(masked_seq: np.ndarray) -> str: return ''.join([AA_LIST[i] if i>= 0 else '_' for i in masked_seq]) - def generate_masked_seq_str( input_seq: str, num_fixed_positions: int, @@ -144,14 +144,13 @@ def generate_masked_seqs_str( if not isinstance(input_seqs, list) or not all(isinstance(seq, str) for seq in input_seqs): raise ValueError("input_seqs must be a list of strings") - + masked_seqs = [] for seq in input_seqs: masked_seq_str = generate_masked_seq_str(seq, num_fixed_positions, hard_fixed_positions) masked_seqs.append(masked_seq_str) - - return masked_seqs + return masked_seqs def generate_masked_seq_arr( @@ -164,13 +163,12 @@ def generate_masked_seq_arr( and return it as a numpy array. """ masked_seq_str = generate_masked_seq_str(input_seq, num_fixed_positions, hard_fixed_positions) - + # Convert the masked sequence string to a numpy array masked_seq_arr = aa_to_arr(masked_seq_str) return masked_seq_arr - def get_masked_positions(masked_seq_str: str) -> List[int]: """ Return the zero-based indices of every “_” in the input string. @@ -178,13 +176,15 @@ def get_masked_positions(masked_seq_str: str) -> List[int]: return [i for i, c in enumerate(masked_seq_str) if c == '_'] - -def compute_diversity_metrics_str(seqs: List[str]) -> Dict[str, Any]: +def compute_diversity_metrics( + seqs: Union[List[str], np.ndarray], distance: str = "hamming" +) -> Dict[str, Any]: """ - Given a list of equal-length sequences, compute: - 1) var_flags: a list of 0/1 per column (1 if at least one seq differs at that position) - 2) pairwise Hamming distances between all unordered pairs - 3) summary metrics: avg_dist, min_dist, max_dist + Compute diversity metrics for a set of sequences. + + Accepts: + - List[str]: list of equal-length strings + - np.ndarray: 2D array of shape (N, L), dtype=int or str Returns a dict: { @@ -195,92 +195,39 @@ def compute_diversity_metrics_str(seqs: List[str]) -> Dict[str, Any]: "max_dist": int } """ - if not seqs: - raise ValueError("`seqs` must contain at least one sequence.") - L = len(seqs[0]) - if any(len(s) != L for s in seqs): - raise ValueError("All sequences must have the same length.") - - # Per-position variability - var_flags = [ - 1 if len(set(col)) > 1 else 0 - for col in zip(*seqs) - ] - - # Pairwise Hamming - def hamming(a: str, b: str) -> int: - return sum(x != y for x, y in zip(a, b)) - - pairs = combinations(seqs, 2) - distances = [hamming(a, b) for a, b in pairs] - - if distances: - avg_dist = sum(distances) / len(distances) - min_dist = min(distances) - max_dist = max(distances) + if isinstance(seqs, list): + # Validate and convert List[str] to np.ndarray + if not seqs: + raise ValueError("`seqs` must contain at least one sequence.") + L = len(seqs[0]) + if any(len(s) != L for s in seqs): + raise ValueError("All sequences must have the same length.") + seq_array = np.array([list(s) for s in seqs], dtype=" Dict[str, Any]: - """ - Given a 2D numpy array of shape (N, L), where each row is a sequence - (either dtype=int or dtype=' 1 else 0 for col_idx in range(L) + ] - Returns: - { - "var_flags": List[int], - "distances": List[int], - "avg_dist": float, - "min_dist": int, - "max_dist": int - } - """ - # 0) basic validation - if seq_array.ndim != 2: - raise ValueError(f"`seq_array` must be 2D, got shape {seq_array.shape}") - N, L = seq_array.shape + # 2) Pairwise Hamming distances + distances = [ + int(np.sum(seq_array[i] != seq_array[j])) for i, j in combinations(range(N), 2) + ] - # 1) per-column variability flags - var_flags = [] - for col_idx in range(L): - column = seq_array[:, col_idx] - # np.unique works for both ints and one-char strings - uniq = np.unique(column) - var_flags.append(1 if uniq.size > 1 else 0) - - # 2) pairwise Hamming distances - distances = [] - for i, j in combinations(range(N), 2): - # boolean array where entries differ, sum → Hamming distance - dist = int(np.sum(seq_array[i] != seq_array[j])) - distances.append(dist) - - # 3) summary metrics + # 3) Summary stats if distances: avg_dist = sum(distances) / len(distances) min_dist = min(distances) max_dist = max(distances) else: - # only one sequence → trivially zero diversity avg_dist = min_dist = max_dist = 0 return { @@ -292,8 +239,6 @@ def compute_diversity_metrics_int( } - - def mask_seq_str_to_arr(masked_seq_str): """ Convert a masked sequence string to a numpy array. @@ -313,9 +258,6 @@ def mask_seq_str_to_arr(masked_seq_str): return np.array(int_seq) - - - def append_csv_line( path: Path, line: Dict[str, Any] @@ -334,25 +276,31 @@ def append_csv_line( df.to_csv(path, mode="w", header=True, index=False) +def get_mismatch_fraction_multiseqs( + seqs: Union[List[str], np.ndarray], ref_seq: str, use_similarity: bool = True +) -> List[float]: + """ + Compute the mismatch fraction for a list of sequences with respect to a + reference sequence. If use_similarity is True, we use the sequence_similarity + (based on a substitution matrix) to compute the mismatch fraction. -def get_mismatch_fraction_multiseqs(seqs: Union[List[str], np.ndarray], - ref_seq: Union[str, np.ndarray]) -> List[float]: + Args: + seqs (List[str]): List of sequences to compute the mismatch fraction for. + ref_seq (str): Reference sequence to compute the mismatch fraction with respect to. + use_similarity (bool): If True, use the sequence_similarity to compute the mismatch fraction. - mismatch_fracs = [] - for seq in seqs: - if len(seq) != len(ref_seq): - raise ValueError("All sequences must have the same length as the reference sequence.") + Returns: + List[float]: List of mismatch fractions. + """ - # convert sequences to numpy arrays if they are strings - if isinstance(seq, str): - seq = aa_to_arr(seq) - if isinstance(ref_seq, str): - ref_seq_arr = aa_to_arr(ref_seq) - mismatch_frac = int(np.sum(seq != ref_seq_arr)) / len(ref_seq_arr) - mismatch_fracs.append(mismatch_frac) + comparison_function = sequence_similarity if use_similarity else sequence_identity - return mismatch_fracs + # Create dataframe containing the sequences + mismatch_fracs = [ + 1 - comparison_function(arr_to_aa(arr_seq), ref_seq) for arr_seq in seqs + ] + return mismatch_fracs def read_fixed_positions(position_txt): @@ -368,22 +316,3 @@ def read_fixed_positions(position_txt): positions = [int(line.strip()) for line in f if line.strip().isdigit()] return positions - - - - - - - - - - - - - - - - - - - diff --git a/provada/utils/log.py b/provada/utils/log.py new file mode 100644 index 0000000..807e1d8 --- /dev/null +++ b/provada/utils/log.py @@ -0,0 +1,260 @@ +""" +log.py + +This module contains the logging configuration for the codebase. +""" + +import os +import logging +from provada.paths import REPO_ROOT +from typing import Optional +import sys +import threading +import coloredlogs +from IPython import get_ipython + +def is_running_in_notebook(): + """ + Determines if the code is being executed in a Jupyter Notebook or IPython environment. + """ + try: + # The get_ipython function is available in IPython environments (including Jupyter). + shell = get_ipython().__class__.__name__ + if shell == "ZMQInteractiveShell": + return True # Jupyter notebook or qtconsole + elif shell == "TerminalInteractiveShell": + return False # Terminal running IPython + else: + return False # Other type of shell (e.g., IDLE) + except NameError: + if "ipykernel" in sys.modules: + return True + + return False # Probably standard Python interpreter + +_is_configured = False +_lock = threading.Lock() + +VALID_PREFIXES = ["provada", "run_provada"] + +# The format of the log messages in the file +FILE_FORMAT = "%(levelname)s:%(asctime)s:%(name)s:%(message)s" +DATE_FORMAT = "%H-%M-%S" + + +# Format of log messages in the console (used by coloredlogs) +CONSOLE_FORMAT = "%(levelname)s: %(message)s" + +# This class is now only used if you are in a notebook +class NotebookFormatter(logging.Formatter): + def format(self, record): + # Add level name prefix only for WARNING and above + if record.levelno >= logging.WARNING: + record.msg = f"{record.levelname}: {record.msg}" + # For DEBUG and INFO, leave msg unchanged + return super().format(record) + + +# The absolute path to the log directory +LOG_DIR = os.path.join(str(REPO_ROOT), "logs") + + +class CodebaseFilter(logging.Filter): + def filter(self, record): + return any(prefix in record.name for prefix in VALID_PREFIXES) + + +def setup_logger( + verbose: bool = False, + log_filename: Optional[str] = None, + logging_subdir: Optional[str] = None, +): + """ + Configures the root logger for the codebase + + Args: + verbose (bool): If True, the stream handler will be set to DEBUG level. + log_filename (Optional[str]): The name of the log file. If None, no file + logging will be done. + logging_subdir (Optional[str]): The name of the subdirectory to log to. + If None, the log file will be in the root log directory. + """ + global _is_configured + + # Get the root logger + root_logger = logging.getLogger() + + # Avoid adding duplicate handlers + if root_logger.hasHandlers(): + root_logger.handlers.clear() + + # Set the root logger level to DEBUG by default + root_logger.setLevel(logging.DEBUG) + + # --- Start of coloredlogs integration --- + + # If running in a notebook, use the original, simpler formatter. + # Otherwise, install coloredlogs for a rich terminal experience. + if is_running_in_notebook(): + ch = logging.StreamHandler(sys.stdout) + ch.setLevel(logging.DEBUG if verbose else logging.INFO) + ch.setFormatter(NotebookFormatter()) + ch.addFilter(CodebaseFilter()) + root_logger.addHandler(ch) + else: + # Install coloredlogs, which will handle the console logging. + coloredlogs.install( + level=logging.DEBUG if verbose else logging.INFO, + fmt=CONSOLE_FORMAT, + stream=sys.stdout, + # Pass your custom filter to coloredlogs + custom_filters=[CodebaseFilter()], + ) + + # --- End of coloredlogs integration --- + + # Add file handler (if file logging is enabled) - this part remains the same + if log_filename is not None: + + if logging_subdir is None and "WANDB_SWEEP_ID" in os.environ: + logging_subdir = os.path.join(os.environ["WANDB_SWEEP_ID"], "run_logs") + + # Determine the log file path + log_filepath = None + if logging_subdir is not None: + log_filepath = os.path.join(LOG_DIR, logging_subdir, log_filename) + else: + log_filepath = os.path.join(LOG_DIR, log_filename) + + if not log_filepath.endswith(".log"): + log_filepath += ".log" + + # Create the log file directory if it doesn't exist + os.makedirs(os.path.dirname(log_filepath), exist_ok=True) + + # Create the file handler + fh = logging.FileHandler(filename=log_filepath, mode="w") + fh.setLevel(logging.DEBUG) + fh.setFormatter(logging.Formatter(FILE_FORMAT, datefmt=DATE_FORMAT)) + fh.addFilter(CodebaseFilter()) + root_logger.addHandler(fh) + + root_logger.info(f"Logging configured") + if log_filename is not None: + root_logger.info(f"Logging to file: {log_filepath}") + root_logger.log_filepath = log_filepath + + # Set the global flag to True + _is_configured = True + + +def get_logger( + name: str, +) -> logging.Logger: + global _is_configured + + with _lock: + if not _is_configured: + setup_logger() + + return logging.getLogger(name) + + +import argparse +import logging +from typing import Union, List, Any + +# Set up a logger, as in the original code +logging.basicConfig(level=logging.INFO, format="%(message)s") +logger = logging.getLogger(__name__) + +# Use a try-except block for OmegaConf imports to make the code portable +# It will function correctly even if OmegaConf is not installed. +try: + from omegaconf import DictConfig, ListConfig, OmegaConf + + # Define types for broader compatibility + DICT_LIKE = (DictConfig, dict, argparse.Namespace) + LIST_LIKE = (ListConfig, list) + ANY_CONFIG = Union[DictConfig, ListConfig, dict, list, argparse.Namespace] +except ImportError: + # Fallback definitions if OmegaConf is not installed + DictConfig = ListConfig = OmegaConf = None + DICT_LIKE = (dict, argparse.Namespace) + LIST_LIKE = (list,) + ANY_CONFIG = Union[dict, list, argparse.Namespace] + + +def _generate_tree_lines(config: ANY_CONFIG, prefix: str = "") -> List[str]: + """ + Recursively builds the list of strings for the configuration tree. + + This helper function handles the core traversal logic for all supported types. + """ + lines = [] + + # --- Handle Dict-like objects (dict, DictConfig, Namespace) --- + if isinstance(config, DICT_LIKE): + # Convert Namespace to dict for uniform processing + config_dict = vars(config) if isinstance(config, argparse.Namespace) else config + + items = list(config_dict.items()) + for i, (key, value) in enumerate(items): + is_last = i == len(items) - 1 + connector = "└── " if is_last else "├── " + child_prefix = prefix + (" " if is_last else "| ") + + if isinstance(value, (DICT_LIKE, LIST_LIKE)): + lines.append(f"{prefix}{connector}{key}:") + lines.extend(_generate_tree_lines(value, child_prefix)) + else: + lines.append(f"{prefix}{connector}{key}: {value}") + return lines + + # --- Handle List-like objects (list, ListConfig) --- + elif isinstance(config, LIST_LIKE): + for i, item in enumerate(config): + is_last = i == len(config) - 1 + connector = "└── " if is_last else "├── " + child_prefix = prefix + (" " if is_last else "| ") + + if isinstance(item, (DICT_LIKE, LIST_LIKE)): + # Use a hyphen for complex items (dicts/lists) inside a list + lines.append(f"{prefix}{connector}-") + lines.extend(_generate_tree_lines(item, child_prefix)) + else: + lines.append(f"{prefix}{connector}{item}") + return lines + + return lines + + +def display_config( + config: ANY_CONFIG, config_name: str = "Config", resolve: bool = True +) -> str: + """ + Recursively prints and logs the content of a configuration object as a tree. + Supports argparse.Namespace, OmegaConf types, and standard Python dicts/lists. + + Args: + config (ANY_CONFIG): The configuration object to display. + config_name (str, optional): The root name for the tree. Defaults to "Config". + resolve (bool, optional): For OmegaConf, whether to resolve interpolations + (e.g., `${...}`). Defaults to True. + + Returns: + str: The formatted configuration as a string. + """ + processed_config = config + + # If OmegaConf is available and the input is an OmegaConf object, + # convert it to a standard Python container, respecting the 'resolve' flag. + if OmegaConf and isinstance(config, (DictConfig, ListConfig)): + processed_config = OmegaConf.to_container(config, resolve=resolve) + + # Start the tree with the root name + lines = [f"{config_name}:"] + lines.extend(_generate_tree_lines(processed_config)) + + config_text = "\n".join(lines) + logger.info(config_text) diff --git a/provada/utils/mpnn_utils.py b/provada/utils/mpnn_utils.py index 97bd3d4..c81787d 100644 --- a/provada/utils/mpnn_utils.py +++ b/provada/utils/mpnn_utils.py @@ -15,6 +15,8 @@ masked_seq_arr_to_str, ) +from provada.utils.log import setup_logger, get_logger + from provada.paths import ( PARSE_CHAINS_SCRIPT, MAKE_FIXED_POS_SCRIPT, @@ -64,8 +66,6 @@ def run_mpnn( return score_val - - def get_mpnn_scores( pdb: str, protein_chain: str = "", @@ -103,8 +103,6 @@ def get_mpnn_scores( return score - - def mpnn_masked_gen( masked_seq_str: str, pdb_path: Union[str, Path], @@ -125,7 +123,7 @@ def mpnn_masked_gen( num_seqs_gen: number of sequences to generate (incl. baseline). tmp_root: base dir for temp work dirs (defaults to ./tmp_). keep_tmp: if True, do not delete the work dir. - verbose: if True, print progress messages. + verbose: if True, output progress messages. Returns: (filled_seqs, @@ -134,6 +132,9 @@ def mpnn_masked_gen( old_global_score, old_local_score) """ + + logger = get_logger(__name__) + pdb_path = Path(pdb_path) # Parse masked string → list of AAs + '_'s masked_arr = parse_masked_seq(masked_seq_str) @@ -142,8 +143,7 @@ def mpnn_masked_gen( base_tmp = Path(tmp_root or "./tmp_") base_tmp.mkdir(parents=True, exist_ok=True) work_dir = Path(tempfile.mkdtemp(dir=base_tmp)) - if verbose: - print(f"[mpnn_gen] work dir → {work_dir}") + logger.debug(f"[mpnn_gen] work dir → {work_dir}") # Generate parsed.jsonl from PDB parsed_jsonl = work_dir / "parsed.jsonl" @@ -245,9 +245,10 @@ def mpnn_masked_gen( # Cleanup if not keep_tmp: + logger.debug(f"[mpnn_gen] deleting work dir at {work_dir}") shutil.rmtree(work_dir) - elif verbose: - print(f"[mpnn_gen] retained work dir at {work_dir}") + else: + logger.debug(f"[mpnn_gen] retained work dir at {work_dir}") # Organize outputs baseline = results[0] @@ -267,8 +268,6 @@ def mpnn_masked_gen( } - - def fill_mpnn( input_seq: np.ndarray, pdb_path: Union[str, Path], @@ -314,4 +313,4 @@ def fill_mpnn( # Convert AA‐strings back into integer arrays mpnn_output['filled_seqs'] = np.stack([aa_to_arr(seq) for seq in mpnn_output['filled_seqs']], axis=0) - return mpnn_output \ No newline at end of file + return mpnn_output diff --git a/provada/utils/sequences/__init__.py b/provada/utils/sequences/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/provada/utils/sequences/alignments.py b/provada/utils/sequences/alignments.py new file mode 100644 index 0000000..25b16fc --- /dev/null +++ b/provada/utils/sequences/alignments.py @@ -0,0 +1,55 @@ +""" +alignments.py + +This file contains functions related to sequence alignments. +""" +import numpy as np +import biotite.sequence as seq +import biotite.sequence.align as align + + +def global_pairwise_alignment(seq1: str, seq2: str) -> align.Alignment: + """ + Returns the best scoring pairwise alignment between two sequences. + + Args: + seq1 (str): The first sequence. + seq2 (str): The second sequence. + + Returns: + align.Alignment: The best scoring pairwise alignment between the two sequences. + """ + sequence1 = seq.ProteinSequence(seq1) + sequence2 = seq.ProteinSequence(seq2) + matrix = align.SubstitutionMatrix.std_protein_matrix() + alignments = align.align_optimal( + sequence1, sequence2, matrix, gap_penalty=(-10, -0.5) + ) + return alignments[0] + + +def dummy_alignment(seq1: str, seq2: str) -> align.Alignment: + """ + Returns a dummy alignment between two sequences of equal length by creating + a 1-to-1 correspondence between the positions of the sequences. + + Args: + seq1 (str): The first sequence. + seq2 (str): The second sequence. + + Returns: + align.Alignment: A dummy alignment between the two sequences. + """ + length = len(seq1) + if length != len(seq2): + raise ValueError("Sequences must be of equal length for dummy_alignment.") + + # Construct the biotite Alignment object with a one to one correspondence for + # the trace and a dummy alignment score of 0 + alignment = align.Alignment( + sequences=[seq.ProteinSequence(seq1), seq.ProteinSequence(seq2)], + trace=np.column_stack((np.arange(length), np.arange(length))), + score=0, + ) + + return alignment \ No newline at end of file diff --git a/provada/utils/sequences/pairwise_metrics.py b/provada/utils/sequences/pairwise_metrics.py new file mode 100644 index 0000000..bae7e72 --- /dev/null +++ b/provada/utils/sequences/pairwise_metrics.py @@ -0,0 +1,279 @@ +""" +pairwise_metrics.py + +This file contains functions that compare sequences. +""" + +import sys +from scipy.spatial import distance as scipy_distance +from Levenshtein import distance, ratio +from provada.utils.sequences.alignments import global_pairwise_alignment, dummy_alignment +from biotite.sequence import ProteinSequence +import biotite.sequence.align as biotite_align +from typing import Callable + +__all__ = [ + "levenshtein_distance", + "levenshtein_ratio", + "sequence_identity", + "sequence_similarity", + "normalized_hamming_distance", +] + + +def get_pairwise_metric(metric_name: str) -> Callable: + """ + Dynamically retrieves a scoring function from the current module. + """ + # Get the current module object from sys.modules + current_module = sys.modules[__name__] + + # First, validate that the requested metric is in our public API list + if metric_name not in __all__: + raise ValueError( + f"Invalid pairwise metric: {metric_name}. Select from {__all__}" + ) + + try: + # Retrieve the function attribute from the module by its string name + func = getattr(current_module, metric_name) + + # Ensure the retrieved attribute is a callable function + if not callable(func): + raise AttributeError # Treat non-callables as if they don't exist + + return func + except AttributeError: + # This handles cases where the function name is in __all__ but not + # actually defined in the module, or is not a function. + raise ValueError( + f"Invalid pairwise metric: {metric_name}. Select from {__all__}" + ) + + +def more_similar_is_larger(more_similar_is_larger: bool): + """ + A decorator that adds a 'more_similar_is_larger' attribute to the pairwise + similarity functions. + + Args: + more_similar_is_larger (bool): If True, indicates the metric returns a + larger value for more similar sequences. If False, indicates the + metric returns a larger value for less similar sequences. + """ + + def decorator(func): + # Assign the 'more_similar_is_larger' attribute with the given value to the function + setattr(func, "more_similar_is_larger", more_similar_is_larger) + return func + + return decorator + + +@more_similar_is_larger(False) +def levenshtein_distance(seq1: str, seq2: str) -> int: + """ + Returns the Levenshtein distance between two sequences, which is defined as + the minimum number of single-character edits (insertions, deletions, or + substitutions) required to transform one sequence into the other. + + The distance is calculated as the number of non-matching positions in the + alignment of the two sequences. + + The distance is 0 if the sequences are identical. + + Args: + seq1 (str): The first sequence. + seq2 (str): The second sequence. + + Returns: + int: The Levenshtein distance between the two sequences. + """ + return distance(seq1, seq2) + + +@more_similar_is_larger(True) +def levenshtein_ratio(seq1: str, seq2: str) -> float: + """ + Returns the Levenshtein ratio between two sequences. + + Calculates a normalized indel similarity in the range [0, 1]. The indel distance calculates the minimum number of insertions and deletions required to change one sequence into the other. + + This is calculated as 1 - (distance / (len1 + len2)) + + Args: + seq1 (str): The first sequence. + seq2 (str): The second sequence. + + Returns: + float: The Levenshtein ratio between the two sequences. + """ + return ratio(seq1, seq2) + + +@more_similar_is_larger(True) +def sequence_identity( + seq1: str, + seq2: str, + skip_alignment_if_same_length: bool = True, + mode: str = "not_terminal", +) -> float: + """ + Returns the sequence identity between two sequences. Sequence identity is + defined as the percentage of identical residues between two sequences in + aligned positions divided by the "length of the alignment" as defined by the + `mode` parameter. + + Modes: (default: "not_terminal") + - "all": Use the total number of columns in the alignment trace + - "not_terminal": Use the number of columns in the alignment trace + excluding terminal gaps (i.e. gaps at the begining or end of the + alignment) + - "shortest": Use the length of the shortest sequence (i.e. the number of + columns in the alignment trace) + + Ranges between 0 and 1. + + Args: + seq1 (str): The first sequence. + seq2 (str): The second sequence. + skip_alignment_if_same_length (bool): If True, the alignment is skipped + if the sequences are of the same length to decrease computational + complexity. + mode (str): Determines the 'length' of the alignment as described above. + + Returns: + float: The sequence identity between the two sequences. + """ + + if skip_alignment_if_same_length and len(seq1) == len(seq2): + alignment = dummy_alignment(seq1, seq2) + else: + alignment = global_pairwise_alignment(seq1, seq2) + + return biotite_align.get_sequence_identity(alignment, mode=mode) + + +@more_similar_is_larger(True) +def sequence_similarity( + seq1: str, + seq2: str, + skip_alignment_if_same_length: bool = True, + mode: str = "not_terminal", +): + """ + Calculate the sequence similarity for two sequences based on positive + substitution scores (using BLOSUM62). This implementation is based on biotite's + get_sequence_identity function. + + The similarity is equal to the number of aligned positions with a + positive substitution score divided by a measure for the length of + the alignment that depends on the `mode` parameter. + + Args: + seq1 (str): The first sequence. + seq2 (str): The second sequence. + skip_alignment_if_same_length (bool): If True, the alignment is skipped + if the sequences are of the same length to decrease computational + complexity. + mode (str): Determines the 'length' of the alignment as described above. + + Returns: + float: The sequence similarity between the two sequences. + """ + + # Use a standard protein substitution matrix (BLOSUM62) + matrix = biotite_align.SubstitutionMatrix.std_protein_matrix() + + # Get the best alignment (highest score) + if skip_alignment_if_same_length and len(seq1) == len(seq2): + alignment = dummy_alignment(seq1, seq2) + else: + alignment = global_pairwise_alignment(seq1, seq2) + + # Convert the sequences to Biotite Sequence objects + seq1 = ProteinSequence(seq1) + seq2 = ProteinSequence(seq2) + + # Count Similar Pairs + similar_pairs = 0 + trace = alignment.trace # Shape (alignment_length, 2) + + # Iterate over each column in the alignment trace + for i in range(trace.shape[0]): + # Get the indices in the original sequences for this column + idx1 = trace[i, 0] + idx2 = trace[i, 1] + + # Check if both positions are non-gap + if idx1 != -1 and idx2 != -1: + # Get the symbols (amino acids) from the original sequences + symbol1 = seq1[idx1] + symbol2 = seq2[idx2] + + try: + # Look up the score in the substitution matrix + score = matrix.get_score(symbol1, symbol2) + # Increment count if the score is positive + if score > 0: + similar_pairs += 1 + except KeyError: + pass + + # Calculate Effective Alignment Length + if mode == "all": + # Use the total number of columns in the alignment trace + length = trace.shape[0] + elif mode == "not_terminal": + start, stop = biotite_align.find_terminal_gaps(alignment) + if stop <= start: + # This happens if alignment contains only gaps or sequences do not overlap + # (less likely in global alignment unless sequences are very different/short) + raise ValueError( + "Cannot calculate non-terminal similarity, " + "sequences have no overlap after alignment" + ) + length = stop - start + elif mode == "shortest": + length = min(len(seq1), len(seq2)) + else: + raise ValueError(f"'{mode}' is an invalid calculation mode") + + # Calculate and Return Similarity + if length == 0: + if similar_pairs > 0: + raise RuntimeError( + "Calculated similar pairs > 0 but alignment length is 0." + ) + return 0.0 + + return similar_pairs / length + + +@more_similar_is_larger(False) +def normalized_hamming_distance( + seq1: str, seq2: str, skip_alignment_if_same_length: bool = True +) -> int: + """ + Returns the normalized Hamming distance between two sequences. The Hamming distance is + defined as the number of positions at which the corresponding elements are + different. It is generally defined for sequences of equal length. + + Args: + seq1 (str): The first sequence. + seq2 (str): The second sequence. + skip_alignment_if_same_length (bool): If True, the alignment is skipped + if the sequences are of the same length to decrease computational + complexity. + + Returns: + int: The Hamming distance between the two sequences. + """ + if skip_alignment_if_same_length and len(seq1) == len(seq2): + alignment = dummy_alignment(seq1, seq2) + else: + alignment = global_pairwise_alignment(seq1, seq2) + + gapped_sequences = alignment.get_gapped_sequences() + + return scipy_distance.hamming(list(gapped_sequences[0]), list(gapped_sequences[1])) \ No newline at end of file diff --git a/pyproject.toml b/pyproject.toml deleted file mode 100644 index a583f32..0000000 --- a/pyproject.toml +++ /dev/null @@ -1,38 +0,0 @@ -# pyproject.toml - -[build-system] -requires = ["setuptools>=61.0"] -build-backend = "setuptools.build_meta" - -[project] -name = "provada" -version = "1.0.0" -authors = [ - { name="Sophia Lu", email="sophialu@stanford.edu" }, - { name="Xiaowei Zhang", email="zhangxw@stanford.edu" }, -] -description = "Official implementation of the ProVADA package for conditional protein variant design." -readme = "README.md" -requires-python = ">=3.11" -license = { text = "MIT" } -classifiers = [ - "Programming Language :: Python :: 3", - "Operating System :: OS Independent", - "Topic :: Scientific/Engineering :: Bio-Informatics", -] - -# --- DEPENDENCIES --- -dependencies = [ - "numpy ~= 2.2.5", - "torch ~= 2.7.0", - "transformers == 4.51.3", - "pandas ~= 2.2.3", -] - -[tool.setuptools] -packages = ["provada"] - -[project.urls] -Homepage = "https://github.com/SUwonglab/provada" -"Bug Tracker" = "https://github.com/SUwonglab/provada/issues" -"Publication" = "https://www.biorxiv.org/content/10.1101/2025.07.11.664238v1" diff --git a/requirements.txt b/requirements.txt new file mode 100644 index 0000000..832be97 --- /dev/null +++ b/requirements.txt @@ -0,0 +1,12 @@ +numpy~=2.2.5 +torch~=2.7.0 +transformers==4.51.3 +pandas~=2.2.3 +pytest +py3Dmol +scikit-learn +coloredlogs +biotite +levenshtein +ipython +omegaconf \ No newline at end of file diff --git a/run_provada.py b/run_provada.py new file mode 100644 index 0000000..2f34d9b --- /dev/null +++ b/run_provada.py @@ -0,0 +1,190 @@ +""" +run_provada.py + +Main executable for ProVADA +""" + +import argparse +import os +import pickle +from pathlib import Path + +import torch + +from provada import BaseSequenceInfo +from provada.sampler import MADA, SamplerParams +from provada.utils.helpers import get_sequence, read_fixed_positions +from provada.utils.log import get_logger, setup_logger, display_config +from provada.utils.esm_utils import init_ESM + + +def main(args): + """ + Main function for running ProVADA. + + Args: + args: Command line arguments. + """ + # Setup logger + setup_logger(verbose=args.verbose, log_filename=args.log_filename) + logger = get_logger("run_provada") + logger.info(f"Starting ProVADA run") + display_config(args, config_name="ProVADA Run Arguments:") + + # Limit GPU visibility + if args.cuda_device is not None: + os.environ["CUDA_VISIBLE_DEVICES"] = str(args.cuda_device) + logger.info(f"Setting CUDA_VISIBLE_DEVICES to {args.cuda_device}") + + # --- 1. Setup Device --- + logger.info("Setting up device...") + device = torch.device("cuda" if torch.cuda.is_available() else "cpu") + logger.info(f"Using device: {device}") + + # --- 2. Create Output Directory --- + output_dir = Path(args.output_dir) + output_dir.mkdir(parents=True, exist_ok=True) + logger.info(f"Results will be saved to: {output_dir}") + + # --- 3. Load Inputs --- + logger.info("Loading input files...") + input_seq = get_sequence(args.input_sequence_path) + logger.debug(f"Loaded sequence of length {len(input_seq)} from {args.input_sequence_path}") + + # --- 4. Process Fixed Positions --- + logger.info("Processing fixed positions...") + all_fixed_positions = [] + if args.fixed_positions_files: + for f_path in args.fixed_positions_files: + logger.debug(f"Reading fixed positions from: {f_path}") + all_fixed_positions.extend(read_fixed_positions(f_path)) + + # Remove duplicates and sort + fixed_positions = sorted(list(set(all_fixed_positions))) + if fixed_positions: + logger.debug(f"Found {len(fixed_positions)} unique fixed positions.") + + # Exclude any residues that should be forced to be designable (e.g., Cysteines) + hard_fixed_positions = [ + pos for pos in fixed_positions if input_seq[pos - 1] not in args.force_design_residues + ] + if args.force_design_residues: + logger.debug(f"Forcing residues '{args.force_design_residues}' to be designable.") + + logger.debug(f"Final number of hard fixed positions: {len(hard_fixed_positions)}") + + # --- 5. Load Models --- + logger.info("Loading models...") + logger.debug(f"Initializing ESM model: {args.esm_model}") + ESM_model, tokenizer = init_ESM(device=device, model_name=args.esm_model) + + logger.debug(f"Loading classifier weights from: {args.classifier_weights}") + with open(args.classifier_weights, 'rb') as f: + loaded_model = pickle.load(f) + + # --- Prepare Sampler and Fitness Parameters --- + logger.info("Configuring sampler and fitness parameters...") + sampler_params = SamplerParams( + mpnn_sample_temp=args.mpnn_temp, + top_k_frac=args.top_k_frac, + greedy=args.greedy, + ) + + base_protein_info = BaseSequenceInfo( + base_seq=input_seq, + classifier=loaded_model, + clf_name=args.clf_name, + target_label=args.target_label, + ESM_model=ESM_model, + tokenizer=tokenizer, + device=device, + penalty_perplexity=args.penalty_perplexity, + penalty_MPNN=args.penalty_mpnn, + input_pdb=args.input_pdb_path, + save_path=args.output_dir, + protein_chain=args.protein_chain, + hard_fixed_positions=hard_fixed_positions, + ) + logger.debug("BaseSequenceInfo and SamplerParams configured.") + + # --- 7. Run MADA --- + logger.info(f"Starting MADA run with {args.num_iter} iterations for {args.num_seqs} sequences...") + results = MADA( + sequence=input_seq, + num_seqs=args.num_seqs, + num_iter=args.num_iter, + sampler_params=sampler_params, + base_protein_info=base_protein_info, + verbose=args.verbose, + save_sample_traj=args.save_trajectory, + trajectory_path=args.output_dir, + trajectory_file=args.trajectory_file, + ) + logger.info("MADA run completed.") + logger.debug(f"Results saved in {args.output_dir}") + + +def get_cli_args(): + """Parses command line arguments.""" + parser = argparse.ArgumentParser( + description="Run MADA for protein sequence design.", + formatter_class=argparse.ArgumentDefaultsHelpFormatter + ) + + # --- Input Files --- + inputs = parser.add_argument_group('Input Files') + inputs.add_argument("--input_pdb_path", type=str, required=True, help="Path to input PDB file") + inputs.add_argument("--input_sequence_path", type=str, required=True, help="Path to input sequence file") + inputs.add_argument('--classifier_weights', type=str, required=True, help='Path to the pickled classifier model weights (.pkl).') + inputs.add_argument( + '--fixed_positions_files', + type=str, + nargs='*', + default=[], + help='(Optional) A list of paths to any files containing positions to keep fixed. Accepts multiple files.' + ) + inputs.add_argument( + '--force_design_residues', + type=str, + default="", + help=('A string of one-letter amino acid codes (e.g., "C" or "CGP") that ' + 'should always be designable, even if they are in a fixed positions file. ' + 'For example, "C" means all cysteines are designable. ' + 'Default is empty string.') + ) + + # --- Output Settings --- + outputs = parser.add_argument_group('Output Settings') + outputs.add_argument('--output_dir', type=str, default="./results", help='Directory to save results, logs, and trajectories.') + outputs.add_argument('--log_filename', type=str, default="mada_run.log", help='Name for the log file.') + outputs.add_argument('--save_trajectory', action='store_true', help='Save the full sampling trajectory.') + outputs.add_argument('--trajectory_file', type=str, default="trajectory.csv", help='Filename for the trajectory CSV.') + + # --- Model & Protein Settings --- + models = parser.add_argument_group('Model & Protein Settings') + models.add_argument('--esm_model', type=str, default="facebook/esm2_t33_650M_UR50D", help='Name of the ESM model from HuggingFace.') + models.add_argument('--protein_chain', type=str, default="A", help='Chain ID of the protein in the PDB file.') + models.add_argument('--clf_name', type=str, default="logreg", help='Name of the classifier model.') + models.add_argument('--target_label', type=str, default="cytosolic", help='Target label for the classifier.') + models.add_argument('--cuda_device', type=int, default=None, help='Specify a CUDA device ID to use (e.g., 0, 1, 2).') + + # --- MADA & Sampler Parameters --- + sampler = parser.add_argument_group('MADA & Sampler Parameters') + sampler.add_argument('--num_seqs', type=int, default=30, help='Number of sequences to generate.') + sampler.add_argument('--num_iter', type=int, default=300, help='Number of MADA iterations.') + sampler.add_argument('--mpnn_temp', type=float, default=0.5, help='Sampling temperature for ProteinMPNN.') + sampler.add_argument('--top_k_frac', type=float, default=0.2, help='Top-k fraction for sampling.') + sampler.add_argument('--greedy', action='store_true', help='Use greedy sampling instead of default.') + sampler.add_argument('--penalty_perplexity', type=float, default=0.1, help='Penalty for ESM perplexity.') + sampler.add_argument('--penalty_mpnn', type=float, default=0.1, help='Penalty for ProteinMPNN score.') + + # --- General --- + general = parser.add_argument_group('General') + general.add_argument('--verbose', action='store_true', help='Enable verbose logging to console.') + + return parser.parse_args() + + +if __name__ == "__main__": + args = get_cli_args() + main(args) \ No newline at end of file diff --git a/setup.py b/setup.py new file mode 100644 index 0000000..f4584f8 --- /dev/null +++ b/setup.py @@ -0,0 +1,51 @@ +import setuptools + +#Use README.md for long description +try: + with open("README.md", "r", encoding="utf-8") as fh: + long_description = fh.read() +except FileNotFoundError: + long_description = "Official implementation of the ProVADA package for conditional protein variant design." + +# Read dependencies from requirements.txt +try: + with open("requirements.txt", "r", encoding="utf-8") as f: + requirements = f.read().splitlines() +except FileNotFoundError: + print("Warning: requirements.txt not found. Installing without dependencies.") + requirements = [] + + +setuptools.setup( + # --- Project Metadata --- + name="provada", + version="1.0.0", + author="Sophia Lu, Ben Viggiano, Xiaowei Zhang", + author_email="sophialu@stanford.edu, viggiano@stanford.edu, zhangxw@stanford.edu", + description="Official implementation of the ProVADA package for conditional protein variant design.", + long_description=long_description, + long_description_content_type="text/markdown", + license="MIT", + + # --- Project URLs --- + url="https://github.com/SUwonglab/provada", + project_urls={ + "Homepage": "https://github.com/SUwonglab/provada", + "Bug Tracker": "https://github.com/SUwonglab/provada/issues", + "Publication": "https://www.biorxiv.org/content/10.1101/2025.07.11.664238v1", + }, + + # --- Build Configuration --- + packages=["provada"], + + # --- Dependencies --- + python_requires=">=3.11", + install_requires=requirements, + + # --- Classifiers for PyPI --- + classifiers=[ + "Programming Language :: Python :: 3", + "Operating System :: OS Independent", + "Topic :: Scientific/Engineering :: Bio-Informatics", + ], +) diff --git a/tests/test_pairwise_metrics.py b/tests/test_pairwise_metrics.py new file mode 100644 index 0000000..201e8a4 --- /dev/null +++ b/tests/test_pairwise_metrics.py @@ -0,0 +1,52 @@ +""" +test_pairwise_metrics.py +""" + +import pytest + + +from provada.utils.sequences.pairwise_metrics import ( + get_pairwise_metric, + __all__ as pairwise_comparison_functions, +) + + +TEST_CASES = [ + { + "description": "Identical sequences", + "seq1": "MARGARET", + "seq2": "MARGARET", + "expected": { + "levenshtein_distance": 0, + "levenshtein_ratio": 1.0, + "sequence_identity": 1.0, + "sequence_similarity": 1.0, + "normalized_hamming_distance": 0, + }, + }, + { + "description": "Similar substitution", + "seq1": "MARGARET", + "seq2": "MARGAKET", + "expected": { + "levenshtein_distance": 1, + "levenshtein_ratio": 0.875, + "sequence_identity": 0.875, + "sequence_similarity": 1.0, + "normalized_hamming_distance": 0.125, + }, + }, +] + + +@pytest.mark.parametrize("pairwise_metric", pairwise_comparison_functions) +@pytest.mark.parametrize( + "test_case", TEST_CASES, ids=[tc["description"] for tc in TEST_CASES] +) +def test_pairwise_metrics(pairwise_metric, test_case): + pairwise_metric_func = get_pairwise_metric(pairwise_metric) + value = pairwise_metric_func(test_case["seq1"], test_case["seq2"]) + + assert ( + value == test_case["expected"][pairwise_metric] + ), f"Test case '{test_case['description']}' failed for {pairwise_metric}: expected {test_case['expected'][pairwise_metric]} but got {value}" \ No newline at end of file