diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..7c5b80b --- /dev/null +++ b/.gitignore @@ -0,0 +1,194 @@ +# 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 + +# UV +# Similar to Pipfile.lock, it is generally recommended to include uv.lock in version control. +# This is especially recommended for binary packages to ensure reproducibility, and is more +# commonly ignored for libraries. +#uv.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/latest/usage/project/#working-with-version-control +.pdm.toml +.pdm-python +.pdm-build/ + +# 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/ + +# Abstra +# Abstra is an AI-powered process automation framework. +# Ignore directories containing user credentials, local state, and settings. +# Learn more at https://abstra.io/docs +.abstra/ + +# Visual Studio Code +# Visual Studio Code specific template is maintained in a separate VisualStudioCode.gitignore +# that can be found at https://github.com/github/gitignore/blob/main/Global/VisualStudioCode.gitignore +# and can be added to the global gitignore or merged into this file. However, if you prefer, +# you could uncomment the following to ignore the enitre vscode folder +.vscode/ + +# Ruff stuff: +.ruff_cache/ + +# PyPI configuration file +.pypirc + +# Cursor +# Cursor is an AI-powered code editor. `.cursorignore` specifies files/directories to +# exclude from AI features like autocomplete and code analysis. Recommended for sensitive data +# refer to https://docs.cursor.com/context/ignore-files +.cursorignore +.cursorindexingignore diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml new file mode 100644 index 0000000..fbcfb52 --- /dev/null +++ b/.pre-commit-config.yaml @@ -0,0 +1,70 @@ +default_language_version: + python: python3 + +repos: + - repo: https://github.com/pre-commit/pre-commit-hooks + rev: v6.0.0 + hooks: + # list of supported hooks: https://pre-commit.com/hooks.html + - id: trailing-whitespace + - id: end-of-file-fixer + - id: check-docstring-first + - id: check-yaml + - id: debug-statements + - id: detect-private-key + - id: check-executables-have-shebangs + - id: check-toml + - id: check-case-conflict + - id: check-added-large-files + args: ["--maxkb", "16384"] + + # python code formatting + - repo: https://github.com/astral-sh/ruff-pre-commit + rev: "v0.14.0" + hooks: + - id: ruff-format + - id: ruff-check + args: + [ + "--select", + "D,E,F,W,I,S,UP", + "--extend-ignore", + "E402,E501,F401,F841,S101", + "--exclude", + "logs/*,data/*", + "--fix", + "--exit-non-zero-on-fix", + ] + types_or: [python, pyi, jupyter] + + # yaml formatting + # - repo: https://github.com/google/yamlfmt + # rev: v0.17. + # hooks: + # - id: yamlfmt + + # shell scripts linter + - repo: https://github.com/shellcheck-py/shellcheck-py + rev: v0.11.0.1 + hooks: + - id: shellcheck + + # md formatting + - repo: https://github.com/executablebooks/mdformat + rev: 0.7.22 + hooks: + - id: mdformat + args: ["--number"] + additional_dependencies: + - mdformat-gfm + - mdformat-tables + - mdformat_frontmatter + # - mdformat-toc + # - mdformat-black + + # jupyter notebook cell output clearing + - repo: https://github.com/kynan/nbstripout + rev: 0.8.1 + hooks: + - id: nbstripout + args: ["--drop-empty-cells", "--keep-output"] diff --git a/Example/5b8c_scores_alphafold2_multimer_v3_model_4_seed_000.json b/Example/5b8c_scores_alphafold2_multimer_v3_model_4_seed_000.json new file 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8.42, 6.74, 8.78, 9.64, 11.35, 11.91, 12.9, 13.9, 12.42, 12.0, 11.33, 10.03, 8.91, 8.98, 5.92, 7.89, 7.13, 4.85, 4.62, 4.31, 4.1, 3.83, 3.04, 3.57, 4.89, 6.25, 7.54, 8.88, 8.84, 12.23, 11.49, 14.14, 13.94, 13.6, 13.07, 12.09, 11.48, 10.05, 10.12, 9.8, 7.78, 7.4, 5.93, 3.69, 2.74, 1.09, 0.75]], "ptm": 0.88, "iptm": 0.84} \ No newline at end of file diff --git a/Example/5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000.pdb b/Example/5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000.pdb new file mode 100644 index 0000000..417c524 --- /dev/null +++ b/Example/5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000.pdb @@ -0,0 +1,2891 @@ +MODEL 1 +ATOM 1 N GLY A 1 17.109 0.393 -22.453 1.00 48.28 N +ATOM 2 CA GLY A 1 16.562 -0.394 -23.547 1.00 48.28 C +ATOM 3 C GLY A 1 15.219 -1.013 -23.234 1.00 48.28 C +ATOM 4 O GLY A 1 14.867 -1.184 -22.062 1.00 48.28 O +ATOM 5 N SER A 2 14.219 -0.847 -24.094 1.00 59.41 N +ATOM 6 CA SER A 2 12.891 -1.441 -23.984 1.00 59.41 C +ATOM 7 C SER A 2 12.977 -2.947 -23.766 1.00 59.41 C +ATOM 8 CB SER A 2 12.070 -1.146 -25.234 1.00 59.41 C +ATOM 9 O SER A 2 13.695 -3.646 -24.484 1.00 59.41 O +ATOM 10 OG SER A 2 12.055 -2.268 -26.109 1.00 59.41 O +ATOM 11 N TRP A 3 12.875 -3.494 -22.594 1.00 72.56 N +ATOM 12 CA TRP A 3 12.953 -4.934 -22.375 1.00 72.56 C +ATOM 13 C TRP A 3 11.703 -5.637 -22.891 1.00 72.56 C +ATOM 14 CB TRP A 3 13.156 -5.246 -20.891 1.00 72.56 C +ATOM 15 O TRP A 3 10.633 -5.027 -22.984 1.00 72.56 O +ATOM 16 CG TRP A 3 12.094 -4.688 -20.000 1.00 72.56 C +ATOM 17 CD1 TRP A 3 11.828 -3.369 -19.750 1.00 72.56 C +ATOM 18 CD2 TRP A 3 11.141 -5.438 -19.234 1.00 72.56 C +ATOM 19 CE2 TRP A 3 10.336 -4.504 -18.547 1.00 72.56 C +ATOM 20 CE3 TRP A 3 10.898 -6.805 -19.062 1.00 72.56 C +ATOM 21 NE1 TRP A 3 10.773 -3.254 -18.875 1.00 72.56 N +ATOM 22 CH2 TRP A 3 9.078 -6.246 -17.547 1.00 72.56 C +ATOM 23 CZ2 TRP A 3 9.297 -4.902 -17.688 1.00 72.56 C +ATOM 24 CZ3 TRP A 3 9.867 -7.195 -18.203 1.00 72.56 C +ATOM 25 N ASN A 4 11.914 -6.816 -23.438 1.00 84.62 N +ATOM 26 CA ASN A 4 10.844 -7.648 -23.969 1.00 84.62 C +ATOM 27 C ASN A 4 9.961 -8.211 -22.875 1.00 84.62 C +ATOM 28 CB ASN A 4 11.430 -8.781 -24.812 1.00 84.62 C +ATOM 29 O ASN A 4 10.391 -8.336 -21.719 1.00 84.62 O +ATOM 30 CG ASN A 4 12.109 -8.281 -26.078 1.00 84.62 C +ATOM 31 ND2 ASN A 4 13.180 -8.961 -26.484 1.00 84.62 N +ATOM 32 OD1 ASN A 4 11.672 -7.301 -26.688 1.00 84.62 O +ATOM 33 N PRO A 5 8.609 -8.492 -23.281 1.00 91.19 N +ATOM 34 CA PRO A 5 7.750 -9.172 -22.297 1.00 91.19 C +ATOM 35 C PRO A 5 8.273 -10.555 -21.922 1.00 91.19 C +ATOM 36 CB PRO A 5 6.410 -9.281 -23.031 1.00 91.19 C +ATOM 37 O PRO A 5 8.875 -11.250 -22.750 1.00 91.19 O +ATOM 38 CG PRO A 5 6.453 -8.203 -24.062 1.00 91.19 C +ATOM 39 CD PRO A 5 7.883 -8.000 -24.484 1.00 91.19 C +ATOM 40 N PRO A 6 8.047 -10.883 -20.641 1.00 95.12 N +ATOM 41 CA PRO A 6 8.477 -12.227 -20.234 1.00 95.12 C +ATOM 42 C PRO A 6 7.625 -13.328 -20.859 1.00 95.12 C +ATOM 43 CB PRO A 6 8.305 -12.195 -18.719 1.00 95.12 C +ATOM 44 O PRO A 6 6.523 -13.070 -21.344 1.00 95.12 O +ATOM 45 CG PRO A 6 7.211 -11.203 -18.469 1.00 95.12 C +ATOM 46 CD PRO A 6 7.305 -10.125 -19.516 1.00 95.12 C +ATOM 47 N THR A 7 8.242 -14.461 -20.875 1.00 96.94 N +ATOM 48 CA THR A 7 7.484 -15.641 -21.281 1.00 96.94 C +ATOM 49 C THR A 7 6.988 -16.422 -20.078 1.00 96.94 C +ATOM 50 CB THR A 7 8.336 -16.562 -22.172 1.00 96.94 C +ATOM 51 O THR A 7 7.605 -16.375 -19.000 1.00 96.94 O +ATOM 52 CG2 THR A 7 8.781 -15.852 -23.453 1.00 96.94 C +ATOM 53 OG1 THR A 7 9.492 -16.984 -21.453 1.00 96.94 O +ATOM 54 N PHE A 8 5.801 -17.047 -20.203 1.00 98.31 N +ATOM 55 CA PHE A 8 5.148 -17.781 -19.141 1.00 98.31 C +ATOM 56 C PHE A 8 4.801 -19.203 -19.594 1.00 98.31 C +ATOM 57 CB PHE A 8 3.885 -17.062 -18.656 1.00 98.31 C +ATOM 58 O PHE A 8 4.027 -19.375 -20.547 1.00 98.31 O +ATOM 59 CG PHE A 8 3.445 -17.453 -17.281 1.00 98.31 C +ATOM 60 CD1 PHE A 8 2.189 -18.016 -17.062 1.00 98.31 C +ATOM 61 CD2 PHE A 8 4.285 -17.266 -16.188 1.00 98.31 C +ATOM 62 CE1 PHE A 8 1.780 -18.375 -15.781 1.00 98.31 C +ATOM 63 CE2 PHE A 8 3.885 -17.609 -14.906 1.00 98.31 C +ATOM 64 CZ PHE A 8 2.631 -18.172 -14.703 1.00 98.31 C +ATOM 65 N SER A 9 5.445 -20.156 -18.891 1.00 98.31 N +ATOM 66 CA SER A 9 5.324 -21.531 -19.375 1.00 98.31 C +ATOM 67 C SER A 9 5.102 -22.500 -18.219 1.00 98.31 C +ATOM 68 CB SER A 9 6.570 -21.922 -20.156 1.00 98.31 C +ATOM 69 O SER A 9 5.512 -22.234 -17.094 1.00 98.31 O +ATOM 70 OG SER A 9 7.707 -21.969 -19.312 1.00 98.31 O +ATOM 71 N PRO A 10 4.492 -23.703 -18.422 1.00 98.50 N +ATOM 72 CA PRO A 10 3.877 -24.078 -19.688 1.00 98.50 C +ATOM 73 C PRO A 10 2.553 -23.359 -19.938 1.00 98.50 C +ATOM 74 CB PRO A 10 3.662 -25.578 -19.547 1.00 98.50 C +ATOM 75 O PRO A 10 2.021 -22.703 -19.047 1.00 98.50 O +ATOM 76 CG PRO A 10 3.361 -25.797 -18.109 1.00 98.50 C +ATOM 77 CD PRO A 10 4.184 -24.828 -17.297 1.00 98.50 C +ATOM 78 N ALA A 11 2.102 -23.469 -21.234 1.00 98.56 N +ATOM 79 CA ALA A 11 0.836 -22.828 -21.594 1.00 98.56 C +ATOM 80 C ALA A 11 -0.337 -23.516 -20.891 1.00 98.56 C +ATOM 81 CB ALA A 11 0.635 -22.859 -23.109 1.00 98.56 C +ATOM 82 O ALA A 11 -1.333 -22.859 -20.562 1.00 98.56 O +ATOM 83 N LEU A 12 -0.233 -24.781 -20.703 1.00 98.75 N +ATOM 84 CA LEU A 12 -1.203 -25.562 -19.938 1.00 98.75 C +ATOM 85 C LEU A 12 -0.504 -26.453 -18.922 1.00 98.75 C +ATOM 86 CB LEU A 12 -2.055 -26.422 -20.875 1.00 98.75 C +ATOM 87 O LEU A 12 0.390 -27.219 -19.266 1.00 98.75 O +ATOM 88 CG LEU A 12 -2.990 -27.422 -20.219 1.00 98.75 C +ATOM 89 CD1 LEU A 12 -4.031 -26.703 -19.375 1.00 98.75 C +ATOM 90 CD2 LEU A 12 -3.666 -28.297 -21.266 1.00 98.75 C +ATOM 91 N LEU A 13 -0.863 -26.359 -17.719 1.00 98.69 N +ATOM 92 CA LEU A 13 -0.376 -27.188 -16.625 1.00 98.69 C +ATOM 93 C LEU A 13 -1.525 -27.938 -15.953 1.00 98.69 C +ATOM 94 CB LEU A 13 0.353 -26.328 -15.578 1.00 98.69 C +ATOM 95 O LEU A 13 -2.523 -27.344 -15.555 1.00 98.69 O +ATOM 96 CG LEU A 13 0.985 -27.078 -14.406 1.00 98.69 C +ATOM 97 CD1 LEU A 13 2.025 -28.078 -14.906 1.00 98.69 C +ATOM 98 CD2 LEU A 13 1.607 -26.109 -13.414 1.00 98.69 C +ATOM 99 N VAL A 14 -1.485 -29.250 -15.922 1.00 98.56 N +ATOM 100 CA VAL A 14 -2.492 -30.078 -15.281 1.00 98.56 C +ATOM 101 C VAL A 14 -1.882 -30.781 -14.070 1.00 98.56 C +ATOM 102 CB VAL A 14 -3.084 -31.125 -16.250 1.00 98.56 C +ATOM 103 O VAL A 14 -0.850 -31.453 -14.188 1.00 98.56 O +ATOM 104 CG1 VAL A 14 -4.184 -31.938 -15.578 1.00 98.56 C +ATOM 105 CG2 VAL A 14 -3.623 -30.422 -17.500 1.00 98.56 C +ATOM 106 N VAL A 15 -2.438 -30.547 -12.945 1.00 98.31 N +ATOM 107 CA VAL A 15 -1.955 -31.203 -11.734 1.00 98.31 C +ATOM 108 C VAL A 15 -3.131 -31.797 -10.969 1.00 98.31 C +ATOM 109 CB VAL A 15 -1.176 -30.219 -10.836 1.00 98.31 C +ATOM 110 O VAL A 15 -4.289 -31.484 -11.250 1.00 98.31 O +ATOM 111 CG1 VAL A 15 0.058 -29.688 -11.555 1.00 98.31 C +ATOM 112 CG2 VAL A 15 -2.080 -29.078 -10.391 1.00 98.31 C +ATOM 113 N THR A 16 -2.822 -32.781 -10.078 1.00 97.75 N +ATOM 114 CA THR A 16 -3.834 -33.344 -9.203 1.00 97.75 C +ATOM 115 C THR A 16 -3.949 -32.562 -7.906 1.00 97.75 C +ATOM 116 CB THR A 16 -3.516 -34.812 -8.875 1.00 97.75 C +ATOM 117 O THR A 16 -2.969 -31.969 -7.441 1.00 97.75 O +ATOM 118 CG2 THR A 16 -4.656 -35.469 -8.094 1.00 97.75 C +ATOM 119 OG1 THR A 16 -3.318 -35.531 -10.094 1.00 97.75 O +ATOM 120 N GLU A 17 -5.188 -32.469 -7.379 1.00 97.75 N +ATOM 121 CA GLU A 17 -5.387 -31.781 -6.109 1.00 97.75 C +ATOM 122 C GLU A 17 -4.398 -32.281 -5.055 1.00 97.75 C +ATOM 123 CB GLU A 17 -6.820 -31.969 -5.609 1.00 97.75 C +ATOM 124 O GLU A 17 -4.184 -33.469 -4.906 1.00 97.75 O +ATOM 125 CG GLU A 17 -7.148 -31.156 -4.363 1.00 97.75 C +ATOM 126 CD GLU A 17 -8.633 -31.141 -4.035 1.00 97.75 C +ATOM 127 OE1 GLU A 17 -9.078 -30.234 -3.297 1.00 97.75 O +ATOM 128 OE2 GLU A 17 -9.352 -32.031 -4.512 1.00 97.75 O +ATOM 129 N GLY A 18 -3.799 -31.328 -4.320 1.00 97.56 N +ATOM 130 CA GLY A 18 -2.801 -31.656 -3.314 1.00 97.56 C +ATOM 131 C GLY A 18 -1.378 -31.562 -3.830 1.00 97.56 C +ATOM 132 O GLY A 18 -0.435 -31.438 -3.043 1.00 97.56 O +ATOM 133 N ASP A 19 -1.234 -31.688 -5.105 1.00 98.06 N +ATOM 134 CA ASP A 19 0.093 -31.562 -5.699 1.00 98.06 C +ATOM 135 C ASP A 19 0.499 -30.094 -5.816 1.00 98.06 C +ATOM 136 CB ASP A 19 0.133 -32.219 -7.078 1.00 98.06 C +ATOM 137 O ASP A 19 -0.345 -29.203 -5.719 1.00 98.06 O +ATOM 138 CG ASP A 19 0.055 -33.750 -7.004 1.00 98.06 C +ATOM 139 OD1 ASP A 19 0.269 -34.312 -5.914 1.00 98.06 O +ATOM 140 OD2 ASP A 19 -0.219 -34.375 -8.047 1.00 98.06 O +ATOM 141 N ASN A 20 1.825 -29.891 -6.004 1.00 98.56 N +ATOM 142 CA ASN A 20 2.312 -28.547 -6.312 1.00 98.56 C +ATOM 143 C ASN A 20 2.184 -28.234 -7.801 1.00 98.56 C +ATOM 144 CB ASN A 20 3.766 -28.391 -5.859 1.00 98.56 C +ATOM 145 O ASN A 20 2.359 -29.109 -8.641 1.00 98.56 O +ATOM 146 CG ASN A 20 3.924 -28.500 -4.355 1.00 98.56 C +ATOM 147 ND2 ASN A 20 5.164 -28.609 -3.896 1.00 98.56 N +ATOM 148 OD1 ASN A 20 2.939 -28.469 -3.613 1.00 98.56 O +ATOM 149 N ALA A 21 1.807 -27.031 -8.117 1.00 98.75 N +ATOM 150 CA ALA A 21 1.802 -26.547 -9.484 1.00 98.75 C +ATOM 151 C ALA A 21 2.840 -25.438 -9.680 1.00 98.75 C +ATOM 152 CB ALA A 21 0.413 -26.031 -9.867 1.00 98.75 C +ATOM 153 O ALA A 21 2.887 -24.484 -8.898 1.00 98.75 O +ATOM 154 N THR A 22 3.615 -25.516 -10.758 1.00 98.75 N +ATOM 155 CA THR A 22 4.676 -24.547 -10.961 1.00 98.75 C +ATOM 156 C THR A 22 4.730 -24.094 -12.414 1.00 98.75 C +ATOM 157 CB THR A 22 6.043 -25.109 -10.539 1.00 98.75 C +ATOM 158 O THR A 22 4.828 -24.922 -13.320 1.00 98.75 O +ATOM 159 CG2 THR A 22 7.148 -24.062 -10.734 1.00 98.75 C +ATOM 160 OG1 THR A 22 5.996 -25.484 -9.156 1.00 98.75 O +ATOM 161 N PHE A 23 4.633 -22.797 -12.602 1.00 98.81 N +ATOM 162 CA PHE A 23 4.934 -22.156 -13.875 1.00 98.81 C +ATOM 163 C PHE A 23 6.312 -21.516 -13.852 1.00 98.81 C +ATOM 164 CB PHE A 23 3.869 -21.109 -14.219 1.00 98.81 C +ATOM 165 O PHE A 23 6.914 -21.375 -12.789 1.00 98.81 O +ATOM 166 CG PHE A 23 2.490 -21.672 -14.406 1.00 98.81 C +ATOM 167 CD1 PHE A 23 2.113 -22.219 -15.625 1.00 98.81 C +ATOM 168 CD2 PHE A 23 1.571 -21.672 -13.367 1.00 98.81 C +ATOM 169 CE1 PHE A 23 0.837 -22.750 -15.812 1.00 98.81 C +ATOM 170 CE2 PHE A 23 0.295 -22.203 -13.539 1.00 98.81 C +ATOM 171 CZ PHE A 23 -0.070 -22.734 -14.766 1.00 98.81 C +ATOM 172 N THR A 24 6.809 -21.219 -15.023 1.00 98.75 N +ATOM 173 CA THR A 24 8.055 -20.469 -15.141 1.00 98.75 C +ATOM 174 C THR A 24 7.840 -19.156 -15.898 1.00 98.75 C +ATOM 175 CB THR A 24 9.141 -21.297 -15.844 1.00 98.75 C +ATOM 176 O THR A 24 7.242 -19.156 -16.969 1.00 98.75 O +ATOM 177 CG2 THR A 24 10.477 -20.547 -15.875 1.00 98.75 C +ATOM 178 OG1 THR A 24 9.320 -22.531 -15.141 1.00 98.75 O +ATOM 179 N CYS A 25 8.203 -18.094 -15.305 1.00 97.94 N +ATOM 180 CA CYS A 25 8.289 -16.781 -15.961 1.00 97.94 C +ATOM 181 C CYS A 25 9.727 -16.469 -16.359 1.00 97.94 C +ATOM 182 CB CYS A 25 7.754 -15.688 -15.039 1.00 97.94 C +ATOM 183 O CYS A 25 10.609 -16.406 -15.500 1.00 97.94 O +ATOM 184 SG CYS A 25 7.547 -14.094 -15.852 1.00 97.94 S +ATOM 185 N SER A 26 10.000 -16.109 -17.656 1.00 96.31 N +ATOM 186 CA SER A 26 11.375 -16.016 -18.141 1.00 96.31 C +ATOM 187 C SER A 26 11.602 -14.695 -18.859 1.00 96.31 C +ATOM 188 CB SER A 26 11.703 -17.188 -19.062 1.00 96.31 C +ATOM 189 O SER A 26 10.742 -14.242 -19.625 1.00 96.31 O +ATOM 190 OG SER A 26 11.641 -18.406 -18.359 1.00 96.31 O +ATOM 191 N PHE A 27 12.750 -14.203 -18.547 1.00 92.62 N +ATOM 192 CA PHE A 27 13.148 -12.961 -19.203 1.00 92.62 C +ATOM 193 C PHE A 27 14.328 -13.203 -20.141 1.00 92.62 C +ATOM 194 CB PHE A 27 13.516 -11.891 -18.172 1.00 92.62 C +ATOM 195 O PHE A 27 15.227 -13.992 -19.828 1.00 92.62 O +ATOM 196 CG PHE A 27 12.344 -11.430 -17.344 1.00 92.62 C +ATOM 197 CD1 PHE A 27 11.633 -10.289 -17.703 1.00 92.62 C +ATOM 198 CD2 PHE A 27 11.953 -12.141 -16.219 1.00 92.62 C +ATOM 199 CE1 PHE A 27 10.555 -9.859 -16.938 1.00 92.62 C +ATOM 200 CE2 PHE A 27 10.867 -11.711 -15.453 1.00 92.62 C +ATOM 201 CZ PHE A 27 10.172 -10.570 -15.812 1.00 92.62 C +ATOM 202 N SER A 28 14.312 -12.500 -21.344 1.00 86.12 N +ATOM 203 CA SER A 28 15.438 -12.602 -22.266 1.00 86.12 C +ATOM 204 C SER A 28 16.656 -11.836 -21.719 1.00 86.12 C +ATOM 205 CB SER A 28 15.062 -12.062 -23.641 1.00 86.12 C +ATOM 206 O SER A 28 17.781 -12.297 -21.859 1.00 86.12 O +ATOM 207 OG SER A 28 14.523 -10.750 -23.547 1.00 86.12 O +ATOM 208 N ASN A 29 16.453 -10.648 -21.156 1.00 76.06 N +ATOM 209 CA ASN A 29 17.500 -9.852 -20.531 1.00 76.06 C +ATOM 210 C ASN A 29 17.000 -9.156 -19.266 1.00 76.06 C +ATOM 211 CB ASN A 29 18.047 -8.812 -21.531 1.00 76.06 C +ATOM 212 O ASN A 29 15.812 -8.883 -19.141 1.00 76.06 O +ATOM 213 CG ASN A 29 17.047 -7.711 -21.828 1.00 76.06 C +ATOM 214 ND2 ASN A 29 17.344 -6.891 -22.828 1.00 76.06 N +ATOM 215 OD1 ASN A 29 16.016 -7.594 -21.156 1.00 76.06 O +ATOM 216 N THR A 30 17.766 -9.273 -18.109 1.00 70.38 N +ATOM 217 CA THR A 30 17.328 -8.656 -16.859 1.00 70.38 C +ATOM 218 C THR A 30 18.359 -7.641 -16.375 1.00 70.38 C +ATOM 219 CB THR A 30 17.094 -9.719 -15.773 1.00 70.38 C +ATOM 220 O THR A 30 19.406 -8.016 -15.852 1.00 70.38 O +ATOM 221 CG2 THR A 30 16.031 -10.727 -16.203 1.00 70.38 C +ATOM 222 OG1 THR A 30 18.328 -10.422 -15.523 1.00 70.38 O +ATOM 223 N SER A 31 18.625 -6.578 -17.000 1.00 65.88 N +ATOM 224 CA SER A 31 19.672 -5.668 -16.531 1.00 65.88 C +ATOM 225 C SER A 31 19.094 -4.613 -15.586 1.00 65.88 C +ATOM 226 CB SER A 31 20.359 -4.992 -17.703 1.00 65.88 C +ATOM 227 O SER A 31 19.859 -3.918 -14.898 1.00 65.88 O +ATOM 228 OG SER A 31 19.422 -4.250 -18.484 1.00 65.88 O +ATOM 229 N GLU A 32 17.797 -4.500 -15.594 1.00 73.38 N +ATOM 230 CA GLU A 32 17.219 -3.396 -14.820 1.00 73.38 C +ATOM 231 C GLU A 32 16.438 -3.912 -13.617 1.00 73.38 C +ATOM 232 CB GLU A 32 16.328 -2.527 -15.703 1.00 73.38 C +ATOM 233 O GLU A 32 16.016 -5.070 -13.602 1.00 73.38 O +ATOM 234 CG GLU A 32 17.062 -1.829 -16.844 1.00 73.38 C +ATOM 235 CD GLU A 32 16.156 -0.968 -17.703 1.00 73.38 C +ATOM 236 OE1 GLU A 32 16.656 -0.340 -18.672 1.00 73.38 O +ATOM 237 OE2 GLU A 32 14.945 -0.919 -17.422 1.00 73.38 O +ATOM 238 N SER A 33 16.391 -3.111 -12.523 1.00 78.62 N +ATOM 239 CA SER A 33 15.531 -3.410 -11.383 1.00 78.62 C +ATOM 240 C SER A 33 14.062 -3.430 -11.789 1.00 78.62 C +ATOM 241 CB SER A 33 15.742 -2.387 -10.266 1.00 78.62 C +ATOM 242 O SER A 33 13.625 -2.588 -12.578 1.00 78.62 O +ATOM 243 OG SER A 33 14.930 -2.686 -9.148 1.00 78.62 O +ATOM 244 N PHE A 34 13.414 -4.555 -11.453 1.00 85.50 N +ATOM 245 CA PHE A 34 11.992 -4.672 -11.750 1.00 85.50 C +ATOM 246 C PHE A 34 11.258 -5.379 -10.609 1.00 85.50 C +ATOM 247 CB PHE A 34 11.773 -5.426 -13.062 1.00 85.50 C +ATOM 248 O PHE A 34 11.883 -6.004 -9.758 1.00 85.50 O +ATOM 249 CG PHE A 34 12.242 -6.855 -13.023 1.00 85.50 C +ATOM 250 CD1 PHE A 34 13.539 -7.188 -13.406 1.00 85.50 C +ATOM 251 CD2 PHE A 34 11.383 -7.867 -12.609 1.00 85.50 C +ATOM 252 CE1 PHE A 34 13.977 -8.508 -13.375 1.00 85.50 C +ATOM 253 CE2 PHE A 34 11.812 -9.195 -12.578 1.00 85.50 C +ATOM 254 CZ PHE A 34 13.109 -9.508 -12.961 1.00 85.50 C +ATOM 255 N VAL A 35 10.008 -5.168 -10.586 1.00 88.62 N +ATOM 256 CA VAL A 35 9.094 -5.949 -9.758 1.00 88.62 C +ATOM 257 C VAL A 35 8.344 -6.961 -10.617 1.00 88.62 C +ATOM 258 CB VAL A 35 8.094 -5.039 -9.008 1.00 88.62 C +ATOM 259 O VAL A 35 7.926 -6.645 -11.734 1.00 88.62 O +ATOM 260 CG1 VAL A 35 7.082 -5.879 -8.227 1.00 88.62 C +ATOM 261 CG2 VAL A 35 8.836 -4.082 -8.078 1.00 88.62 C +ATOM 262 N LEU A 36 8.320 -8.125 -10.094 1.00 92.88 N +ATOM 263 CA LEU A 36 7.613 -9.188 -10.805 1.00 92.88 C +ATOM 264 C LEU A 36 6.363 -9.609 -10.039 1.00 92.88 C +ATOM 265 CB LEU A 36 8.523 -10.391 -11.023 1.00 92.88 C +ATOM 266 O LEU A 36 6.445 -10.000 -8.875 1.00 92.88 O +ATOM 267 CG LEU A 36 7.969 -11.516 -11.898 1.00 92.88 C +ATOM 268 CD1 LEU A 36 7.742 -11.016 -13.320 1.00 92.88 C +ATOM 269 CD2 LEU A 36 8.914 -12.711 -11.898 1.00 92.88 C +ATOM 270 N ASN A 37 5.195 -9.461 -10.695 1.00 94.56 N +ATOM 271 CA ASN A 37 3.928 -9.844 -10.086 1.00 94.56 C +ATOM 272 C ASN A 37 3.346 -11.094 -10.750 1.00 94.56 C +ATOM 273 CB ASN A 37 2.926 -8.695 -10.156 1.00 94.56 C +ATOM 274 O ASN A 37 3.486 -11.281 -11.961 1.00 94.56 O +ATOM 275 CG ASN A 37 3.301 -7.539 -9.242 1.00 94.56 C +ATOM 276 ND2 ASN A 37 2.930 -6.328 -9.633 1.00 94.56 N +ATOM 277 OD1 ASN A 37 3.922 -7.738 -8.195 1.00 94.56 O +ATOM 278 N TRP A 38 2.723 -11.906 -9.922 1.00 96.69 N +ATOM 279 CA TRP A 38 1.963 -13.062 -10.383 1.00 96.69 C +ATOM 280 C TRP A 38 0.464 -12.812 -10.258 1.00 96.69 C +ATOM 281 CB TRP A 38 2.355 -14.312 -9.594 1.00 96.69 C +ATOM 282 O TRP A 38 -0.029 -12.492 -9.180 1.00 96.69 O +ATOM 283 CG TRP A 38 1.791 -15.586 -10.148 1.00 96.69 C +ATOM 284 CD1 TRP A 38 1.287 -15.789 -11.406 1.00 96.69 C +ATOM 285 CD2 TRP A 38 1.668 -16.844 -9.469 1.00 96.69 C +ATOM 286 CE2 TRP A 38 1.081 -17.750 -10.367 1.00 96.69 C +ATOM 287 CE3 TRP A 38 1.998 -17.281 -8.180 1.00 96.69 C +ATOM 288 NE1 TRP A 38 0.859 -17.094 -11.547 1.00 96.69 N +ATOM 289 CH2 TRP A 38 1.150 -19.484 -8.750 1.00 96.69 C +ATOM 290 CZ2 TRP A 38 0.817 -19.078 -10.023 1.00 96.69 C +ATOM 291 CZ3 TRP A 38 1.734 -18.594 -7.832 1.00 96.69 C +ATOM 292 N TYR A 39 -0.171 -12.992 -11.445 1.00 95.44 N +ATOM 293 CA TYR A 39 -1.588 -12.648 -11.469 1.00 95.44 C +ATOM 294 C TYR A 39 -2.438 -13.867 -11.820 1.00 95.44 C +ATOM 295 CB TYR A 39 -1.848 -11.531 -12.484 1.00 95.44 C +ATOM 296 O TYR A 39 -1.980 -14.773 -12.516 1.00 95.44 O +ATOM 297 CG TYR A 39 -1.087 -10.258 -12.188 1.00 95.44 C +ATOM 298 CD1 TYR A 39 -1.524 -9.375 -11.203 1.00 95.44 C +ATOM 299 CD2 TYR A 39 0.071 -9.945 -12.891 1.00 95.44 C +ATOM 300 CE1 TYR A 39 -0.828 -8.203 -10.930 1.00 95.44 C +ATOM 301 CE2 TYR A 39 0.775 -8.773 -12.625 1.00 95.44 C +ATOM 302 OH TYR A 39 1.014 -6.750 -11.383 1.00 95.44 O +ATOM 303 CZ TYR A 39 0.320 -7.910 -11.648 1.00 95.44 C +ATOM 304 N ARG A 40 -3.621 -13.820 -11.289 1.00 95.38 N +ATOM 305 CA ARG A 40 -4.699 -14.688 -11.758 1.00 95.38 C +ATOM 306 C ARG A 40 -5.844 -13.867 -12.336 1.00 95.38 C +ATOM 307 CB ARG A 40 -5.211 -15.570 -10.617 1.00 95.38 C +ATOM 308 O ARG A 40 -6.211 -12.828 -11.789 1.00 95.38 O +ATOM 309 CG ARG A 40 -6.312 -16.531 -11.031 1.00 95.38 C +ATOM 310 CD ARG A 40 -6.824 -17.344 -9.852 1.00 95.38 C +ATOM 311 NE ARG A 40 -8.055 -18.062 -10.188 1.00 95.38 N +ATOM 312 NH1 ARG A 40 -8.289 -19.047 -8.109 1.00 95.38 N +ATOM 313 NH2 ARG A 40 -9.828 -19.453 -9.758 1.00 95.38 N +ATOM 314 CZ ARG A 40 -8.719 -18.859 -9.352 1.00 95.38 C +ATOM 315 N MET A 41 -6.371 -14.297 -13.438 1.00 92.75 N +ATOM 316 CA MET A 41 -7.473 -13.594 -14.094 1.00 92.75 C +ATOM 317 C MET A 41 -8.812 -14.250 -13.766 1.00 92.75 C +ATOM 318 CB MET A 41 -7.266 -13.562 -15.609 1.00 92.75 C +ATOM 319 O MET A 41 -8.930 -15.469 -13.797 1.00 92.75 O +ATOM 320 CG MET A 41 -6.020 -12.805 -16.047 1.00 92.75 C +ATOM 321 SD MET A 41 -5.891 -12.648 -17.859 1.00 92.75 S +ATOM 322 CE MET A 41 -7.234 -11.477 -18.188 1.00 92.75 C +ATOM 323 N SER A 42 -9.742 -13.406 -13.383 1.00 82.88 N +ATOM 324 CA SER A 42 -11.102 -13.898 -13.211 1.00 82.88 C +ATOM 325 C SER A 42 -11.820 -14.023 -14.555 1.00 82.88 C +ATOM 326 CB SER A 42 -11.891 -12.977 -12.281 1.00 82.88 C +ATOM 327 O SER A 42 -11.359 -13.484 -15.562 1.00 82.88 O +ATOM 328 OG SER A 42 -12.133 -11.727 -12.898 1.00 82.88 O +ATOM 329 N PRO A 43 -12.938 -14.750 -14.477 1.00 79.19 N +ATOM 330 CA PRO A 43 -13.719 -14.828 -15.711 1.00 79.19 C +ATOM 331 C PRO A 43 -14.219 -13.461 -16.172 1.00 79.19 C +ATOM 332 CB PRO A 43 -14.891 -15.734 -15.328 1.00 79.19 C +ATOM 333 O PRO A 43 -14.453 -13.258 -17.359 1.00 79.19 O +ATOM 334 CG PRO A 43 -14.383 -16.562 -14.188 1.00 79.19 C +ATOM 335 CD PRO A 43 -13.391 -15.734 -13.406 1.00 79.19 C +ATOM 336 N SER A 44 -14.352 -12.531 -15.266 1.00 79.25 N +ATOM 337 CA SER A 44 -14.789 -11.180 -15.609 1.00 79.25 C +ATOM 338 C SER A 44 -13.617 -10.305 -16.016 1.00 79.25 C +ATOM 339 CB SER A 44 -15.531 -10.539 -14.430 1.00 79.25 C +ATOM 340 O SER A 44 -13.734 -9.078 -16.047 1.00 79.25 O +ATOM 341 OG SER A 44 -14.711 -10.516 -13.273 1.00 79.25 O +ATOM 342 N ASN A 45 -12.422 -10.883 -16.234 1.00 77.88 N +ATOM 343 CA ASN A 45 -11.195 -10.227 -16.688 1.00 77.88 C +ATOM 344 C ASN A 45 -10.617 -9.305 -15.609 1.00 77.88 C +ATOM 345 CB ASN A 45 -11.461 -9.445 -17.969 1.00 77.88 C +ATOM 346 O ASN A 45 -9.883 -8.367 -15.922 1.00 77.88 O +ATOM 347 CG ASN A 45 -11.211 -10.266 -19.219 1.00 77.88 C +ATOM 348 ND2 ASN A 45 -11.594 -9.734 -20.375 1.00 77.88 N +ATOM 349 OD1 ASN A 45 -10.672 -11.375 -19.141 1.00 77.88 O +ATOM 350 N GLN A 46 -11.016 -9.578 -14.453 1.00 81.06 N +ATOM 351 CA GLN A 46 -10.344 -8.922 -13.336 1.00 81.06 C +ATOM 352 C GLN A 46 -9.062 -9.664 -12.953 1.00 81.06 C +ATOM 353 CB GLN A 46 -11.273 -8.820 -12.125 1.00 81.06 C +ATOM 354 O GLN A 46 -9.031 -10.898 -12.953 1.00 81.06 O +ATOM 355 CG GLN A 46 -12.422 -7.840 -12.312 1.00 81.06 C +ATOM 356 CD GLN A 46 -13.289 -7.711 -11.078 1.00 81.06 C +ATOM 357 NE2 GLN A 46 -14.227 -6.770 -11.102 1.00 81.06 N +ATOM 358 OE1 GLN A 46 -13.125 -8.453 -10.102 1.00 81.06 O +ATOM 359 N THR A 47 -8.000 -8.898 -12.719 1.00 85.50 N +ATOM 360 CA THR A 47 -6.723 -9.500 -12.359 1.00 85.50 C +ATOM 361 C THR A 47 -6.453 -9.359 -10.867 1.00 85.50 C +ATOM 362 CB THR A 47 -5.566 -8.867 -13.156 1.00 85.50 C +ATOM 363 O THR A 47 -6.586 -8.273 -10.305 1.00 85.50 O +ATOM 364 CG2 THR A 47 -5.559 -9.352 -14.602 1.00 85.50 C +ATOM 365 OG1 THR A 47 -5.715 -7.441 -13.148 1.00 85.50 O +ATOM 366 N ASP A 48 -6.176 -10.469 -10.281 1.00 89.25 N +ATOM 367 CA ASP A 48 -5.789 -10.500 -8.875 1.00 89.25 C +ATOM 368 C ASP A 48 -4.301 -10.789 -8.727 1.00 89.25 C +ATOM 369 CB ASP A 48 -6.613 -11.547 -8.117 1.00 89.25 C +ATOM 370 O ASP A 48 -3.787 -11.750 -9.305 1.00 89.25 O +ATOM 371 CG ASP A 48 -8.078 -11.172 -7.996 1.00 89.25 C +ATOM 372 OD1 ASP A 48 -8.406 -9.961 -8.008 1.00 89.25 O +ATOM 373 OD2 ASP A 48 -8.914 -12.094 -7.887 1.00 89.25 O +ATOM 374 N LYS A 49 -3.662 -9.945 -7.992 1.00 92.06 N +ATOM 375 CA LYS A 49 -2.256 -10.195 -7.695 1.00 92.06 C +ATOM 376 C LYS A 49 -2.104 -11.242 -6.598 1.00 92.06 C +ATOM 377 CB LYS A 49 -1.549 -8.906 -7.289 1.00 92.06 C +ATOM 378 O LYS A 49 -2.652 -11.094 -5.504 1.00 92.06 O +ATOM 379 CG LYS A 49 -0.057 -9.062 -7.035 1.00 92.06 C +ATOM 380 CD LYS A 49 0.569 -7.770 -6.539 1.00 92.06 C +ATOM 381 CE LYS A 49 1.975 -8.000 -5.996 1.00 92.06 C +ATOM 382 NZ LYS A 49 2.539 -6.762 -5.383 1.00 92.06 N +ATOM 383 N LEU A 50 -1.343 -12.289 -6.820 1.00 93.75 N +ATOM 384 CA LEU A 50 -1.239 -13.430 -5.918 1.00 93.75 C +ATOM 385 C LEU A 50 0.043 -13.359 -5.094 1.00 93.75 C +ATOM 386 CB LEU A 50 -1.280 -14.742 -6.707 1.00 93.75 C +ATOM 387 O LEU A 50 0.043 -13.695 -3.908 1.00 93.75 O +ATOM 388 CG LEU A 50 -2.553 -15.008 -7.516 1.00 93.75 C +ATOM 389 CD1 LEU A 50 -2.377 -16.250 -8.391 1.00 93.75 C +ATOM 390 CD2 LEU A 50 -3.750 -15.172 -6.586 1.00 93.75 C +ATOM 391 N ALA A 51 1.099 -12.984 -5.750 1.00 94.25 N +ATOM 392 CA ALA A 51 2.436 -12.930 -5.164 1.00 94.25 C +ATOM 393 C ALA A 51 3.350 -12.016 -5.977 1.00 94.25 C +ATOM 394 CB ALA A 51 3.037 -14.328 -5.070 1.00 94.25 C +ATOM 395 O ALA A 51 2.980 -11.562 -7.062 1.00 94.25 O +ATOM 396 N ALA A 52 4.445 -11.742 -5.375 1.00 93.25 N +ATOM 397 CA ALA A 52 5.371 -10.844 -6.059 1.00 93.25 C +ATOM 398 C ALA A 52 6.820 -11.219 -5.773 1.00 93.25 C +ATOM 399 CB ALA A 52 5.109 -9.398 -5.645 1.00 93.25 C +ATOM 400 O ALA A 52 7.098 -11.984 -4.844 1.00 93.25 O +ATOM 401 N PHE A 53 7.723 -10.656 -6.699 1.00 91.69 N +ATOM 402 CA PHE A 53 9.164 -10.609 -6.477 1.00 91.69 C +ATOM 403 C PHE A 53 9.703 -9.203 -6.727 1.00 91.69 C +ATOM 404 CB PHE A 53 9.883 -11.617 -7.379 1.00 91.69 C +ATOM 405 O PHE A 53 9.508 -8.641 -7.805 1.00 91.69 O +ATOM 406 CG PHE A 53 11.367 -11.680 -7.152 1.00 91.69 C +ATOM 407 CD1 PHE A 53 12.227 -10.828 -7.828 1.00 91.69 C +ATOM 408 CD2 PHE A 53 11.906 -12.602 -6.258 1.00 91.69 C +ATOM 409 CE1 PHE A 53 13.602 -10.883 -7.617 1.00 91.69 C +ATOM 410 CE2 PHE A 53 13.281 -12.664 -6.043 1.00 91.69 C +ATOM 411 CZ PHE A 53 14.125 -11.805 -6.723 1.00 91.69 C +ATOM 412 N PRO A 54 10.438 -8.617 -5.656 1.00 88.31 N +ATOM 413 CA PRO A 54 10.633 -9.172 -4.316 1.00 88.31 C +ATOM 414 C PRO A 54 9.312 -9.375 -3.562 1.00 88.31 C +ATOM 415 CB PRO A 54 11.508 -8.133 -3.619 1.00 88.31 C +ATOM 416 O PRO A 54 8.289 -8.805 -3.947 1.00 88.31 O +ATOM 417 CG PRO A 54 12.102 -7.332 -4.730 1.00 88.31 C +ATOM 418 CD PRO A 54 11.164 -7.359 -5.898 1.00 88.31 C +ATOM 419 N GLU A 55 9.359 -10.180 -2.518 1.00 88.31 N +ATOM 420 CA GLU A 55 8.148 -10.523 -1.773 1.00 88.31 C +ATOM 421 C GLU A 55 7.559 -9.305 -1.079 1.00 88.31 C +ATOM 422 CB GLU A 55 8.445 -11.625 -0.747 1.00 88.31 C +ATOM 423 O GLU A 55 8.281 -8.531 -0.450 1.00 88.31 O +ATOM 424 CG GLU A 55 7.207 -12.164 -0.049 1.00 88.31 C +ATOM 425 CD GLU A 55 7.508 -13.297 0.917 1.00 88.31 C +ATOM 426 OE1 GLU A 55 6.559 -13.969 1.378 1.00 88.31 O +ATOM 427 OE2 GLU A 55 8.703 -13.516 1.214 1.00 88.31 O +ATOM 428 N ASP A 56 6.250 -9.078 -1.304 1.00 83.81 N +ATOM 429 CA ASP A 56 5.496 -8.047 -0.604 1.00 83.81 C +ATOM 430 C ASP A 56 4.762 -8.625 0.604 1.00 83.81 C +ATOM 431 CB ASP A 56 4.504 -7.367 -1.552 1.00 83.81 C +ATOM 432 O ASP A 56 3.682 -9.203 0.460 1.00 83.81 O +ATOM 433 CG ASP A 56 3.812 -6.168 -0.930 1.00 83.81 C +ATOM 434 OD1 ASP A 56 3.959 -5.945 0.291 1.00 83.81 O +ATOM 435 OD2 ASP A 56 3.111 -5.441 -1.667 1.00 83.81 O +ATOM 436 N ARG A 57 5.172 -8.320 1.704 1.00 83.31 N +ATOM 437 CA ARG A 57 4.641 -8.938 2.916 1.00 83.31 C +ATOM 438 C ARG A 57 3.576 -8.055 3.559 1.00 83.31 C +ATOM 439 CB ARG A 57 5.766 -9.211 3.914 1.00 83.31 C +ATOM 440 O ARG A 57 2.936 -8.453 4.531 1.00 83.31 O +ATOM 441 CG ARG A 57 6.770 -10.250 3.438 1.00 83.31 C +ATOM 442 CD ARG A 57 7.820 -10.547 4.500 1.00 83.31 C +ATOM 443 NE ARG A 57 8.750 -11.586 4.059 1.00 83.31 N +ATOM 444 NH1 ARG A 57 10.000 -11.578 6.004 1.00 83.31 N +ATOM 445 NH2 ARG A 57 10.555 -12.992 4.289 1.00 83.31 N +ATOM 446 CZ ARG A 57 9.766 -12.047 4.785 1.00 83.31 C +ATOM 447 N SER A 58 3.338 -6.930 2.977 1.00 88.44 N +ATOM 448 CA SER A 58 2.439 -5.984 3.635 1.00 88.44 C +ATOM 449 C SER A 58 1.073 -5.957 2.957 1.00 88.44 C +ATOM 450 CB SER A 58 3.045 -4.582 3.637 1.00 88.44 C +ATOM 451 O SER A 58 0.172 -5.238 3.393 1.00 88.44 O +ATOM 452 OG SER A 58 3.201 -4.098 2.314 1.00 88.44 O +ATOM 453 N GLN A 59 0.855 -6.707 1.858 1.00 91.12 N +ATOM 454 CA GLN A 59 -0.404 -6.641 1.125 1.00 91.12 C +ATOM 455 C GLN A 59 -1.500 -7.426 1.842 1.00 91.12 C +ATOM 456 CB GLN A 59 -0.226 -7.168 -0.299 1.00 91.12 C +ATOM 457 O GLN A 59 -1.245 -8.500 2.393 1.00 91.12 O +ATOM 458 CG GLN A 59 0.732 -6.344 -1.146 1.00 91.12 C +ATOM 459 CD GLN A 59 0.894 -6.891 -2.553 1.00 91.12 C +ATOM 460 NE2 GLN A 59 1.946 -6.457 -3.238 1.00 91.12 N +ATOM 461 OE1 GLN A 59 0.080 -7.695 -3.018 1.00 91.12 O +ATOM 462 N PRO A 60 -2.729 -6.969 1.826 1.00 94.25 N +ATOM 463 CA PRO A 60 -3.842 -7.699 2.438 1.00 94.25 C +ATOM 464 C PRO A 60 -4.297 -8.891 1.600 1.00 94.25 C +ATOM 465 CB PRO A 60 -4.945 -6.645 2.529 1.00 94.25 C +ATOM 466 O PRO A 60 -4.305 -8.820 0.368 1.00 94.25 O +ATOM 467 CG PRO A 60 -4.598 -5.633 1.484 1.00 94.25 C +ATOM 468 CD PRO A 60 -3.105 -5.613 1.318 1.00 94.25 C +ATOM 469 N GLY A 61 -4.645 -9.977 2.303 1.00 87.44 N +ATOM 470 CA GLY A 61 -5.258 -11.141 1.690 1.00 87.44 C +ATOM 471 C GLY A 61 -4.262 -12.031 0.967 1.00 87.44 C +ATOM 472 O GLY A 61 -4.609 -12.695 -0.011 1.00 87.44 O +ATOM 473 N GLN A 62 -3.072 -11.977 1.431 1.00 88.25 N +ATOM 474 CA GLN A 62 -2.057 -12.828 0.815 1.00 88.25 C +ATOM 475 C GLN A 62 -2.246 -14.289 1.216 1.00 88.25 C +ATOM 476 CB GLN A 62 -0.655 -12.359 1.200 1.00 88.25 C +ATOM 477 O GLN A 62 -2.473 -14.594 2.389 1.00 88.25 O +ATOM 478 CG GLN A 62 0.453 -12.961 0.348 1.00 88.25 C +ATOM 479 CD GLN A 62 1.819 -12.383 0.667 1.00 88.25 C +ATOM 480 NE2 GLN A 62 2.838 -12.828 -0.060 1.00 88.25 N +ATOM 481 OE1 GLN A 62 1.960 -11.539 1.560 1.00 88.25 O +ATOM 482 N ASP A 63 -2.324 -15.148 0.189 1.00 92.75 N +ATOM 483 CA ASP A 63 -2.281 -16.594 0.385 1.00 92.75 C +ATOM 484 C ASP A 63 -0.852 -17.125 0.285 1.00 92.75 C +ATOM 485 CB ASP A 63 -3.176 -17.297 -0.635 1.00 92.75 C +ATOM 486 O ASP A 63 -0.262 -17.125 -0.798 1.00 92.75 O +ATOM 487 CG ASP A 63 -3.352 -18.781 -0.344 1.00 92.75 C +ATOM 488 OD1 ASP A 63 -2.475 -19.391 0.314 1.00 92.75 O +ATOM 489 OD2 ASP A 63 -4.375 -19.359 -0.778 1.00 92.75 O +ATOM 490 N SER A 64 -0.338 -17.578 1.397 1.00 92.75 N +ATOM 491 CA SER A 64 1.068 -17.953 1.495 1.00 92.75 C +ATOM 492 C SER A 64 1.387 -19.141 0.599 1.00 92.75 C +ATOM 493 CB SER A 64 1.438 -18.281 2.941 1.00 92.75 C +ATOM 494 O SER A 64 2.557 -19.453 0.360 1.00 92.75 O +ATOM 495 OG SER A 64 0.648 -19.344 3.434 1.00 92.75 O +ATOM 496 N ARG A 65 0.400 -19.859 0.168 1.00 97.25 N +ATOM 497 CA ARG A 65 0.636 -20.984 -0.718 1.00 97.25 C +ATOM 498 C ARG A 65 1.217 -20.531 -2.053 1.00 97.25 C +ATOM 499 CB ARG A 65 -0.661 -21.766 -0.951 1.00 97.25 C +ATOM 500 O ARG A 65 1.835 -21.312 -2.770 1.00 97.25 O +ATOM 501 CG ARG A 65 -1.154 -22.516 0.273 1.00 97.25 C +ATOM 502 CD ARG A 65 -2.418 -23.312 -0.025 1.00 97.25 C +ATOM 503 NE ARG A 65 -3.496 -22.453 -0.505 1.00 97.25 N +ATOM 504 NH1 ARG A 65 -3.742 -23.547 -2.529 1.00 97.25 N +ATOM 505 NH2 ARG A 65 -5.066 -21.734 -2.020 1.00 97.25 N +ATOM 506 CZ ARG A 65 -4.098 -22.578 -1.684 1.00 97.25 C +ATOM 507 N PHE A 66 0.896 -19.297 -2.502 1.00 97.06 N +ATOM 508 CA PHE A 66 1.404 -18.750 -3.754 1.00 97.06 C +ATOM 509 C PHE A 66 2.748 -18.062 -3.537 1.00 97.06 C +ATOM 510 CB PHE A 66 0.401 -17.750 -4.355 1.00 97.06 C +ATOM 511 O PHE A 66 2.861 -17.156 -2.705 1.00 97.06 O +ATOM 512 CG PHE A 66 -0.896 -18.391 -4.781 1.00 97.06 C +ATOM 513 CD1 PHE A 66 -1.090 -18.797 -6.094 1.00 97.06 C +ATOM 514 CD2 PHE A 66 -1.923 -18.578 -3.863 1.00 97.06 C +ATOM 515 CE1 PHE A 66 -2.289 -19.391 -6.488 1.00 97.06 C +ATOM 516 CE2 PHE A 66 -3.125 -19.156 -4.250 1.00 97.06 C +ATOM 517 CZ PHE A 66 -3.307 -19.562 -5.562 1.00 97.06 C +ATOM 518 N ARG A 67 3.748 -18.484 -4.410 1.00 96.81 N +ATOM 519 CA ARG A 67 5.109 -18.000 -4.195 1.00 96.81 C +ATOM 520 C ARG A 67 5.789 -17.688 -5.523 1.00 96.81 C +ATOM 521 CB ARG A 67 5.930 -19.031 -3.420 1.00 96.81 C +ATOM 522 O ARG A 67 5.570 -18.375 -6.520 1.00 96.81 O +ATOM 523 CG ARG A 67 5.355 -19.375 -2.053 1.00 96.81 C +ATOM 524 CD ARG A 67 6.184 -20.438 -1.343 1.00 96.81 C +ATOM 525 NE ARG A 67 5.637 -20.750 -0.027 1.00 96.81 N +ATOM 526 NH1 ARG A 67 7.281 -22.281 0.514 1.00 96.81 N +ATOM 527 NH2 ARG A 67 5.590 -21.844 1.998 1.00 96.81 N +ATOM 528 CZ ARG A 67 6.172 -21.625 0.825 1.00 96.81 C +ATOM 529 N VAL A 68 6.629 -16.703 -5.473 1.00 97.19 N +ATOM 530 CA VAL A 68 7.516 -16.375 -6.586 1.00 97.19 C +ATOM 531 C VAL A 68 8.969 -16.484 -6.137 1.00 97.19 C +ATOM 532 CB VAL A 68 7.234 -14.953 -7.133 1.00 97.19 C +ATOM 533 O VAL A 68 9.391 -15.820 -5.184 1.00 97.19 O +ATOM 534 CG1 VAL A 68 8.133 -14.648 -8.336 1.00 97.19 C +ATOM 535 CG2 VAL A 68 5.762 -14.812 -7.516 1.00 97.19 C +ATOM 536 N THR A 69 9.727 -17.344 -6.805 1.00 96.50 N +ATOM 537 CA THR A 69 11.117 -17.562 -6.449 1.00 96.50 C +ATOM 538 C THR A 69 12.023 -17.359 -7.660 1.00 96.50 C +ATOM 539 CB THR A 69 11.328 -18.969 -5.875 1.00 96.50 C +ATOM 540 O THR A 69 11.734 -17.875 -8.750 1.00 96.50 O +ATOM 541 CG2 THR A 69 10.672 -19.109 -4.508 1.00 96.50 C +ATOM 542 OG1 THR A 69 10.758 -19.938 -6.770 1.00 96.50 O +ATOM 543 N GLN A 70 13.078 -16.656 -7.445 1.00 94.88 N +ATOM 544 CA GLN A 70 14.055 -16.469 -8.516 1.00 94.88 C +ATOM 545 C GLN A 70 14.953 -17.703 -8.648 1.00 94.88 C +ATOM 546 CB GLN A 70 14.891 -15.219 -8.273 1.00 94.88 C +ATOM 547 O GLN A 70 15.453 -18.219 -7.652 1.00 94.88 O +ATOM 548 CG GLN A 70 15.750 -14.820 -9.469 1.00 94.88 C +ATOM 549 CD GLN A 70 16.453 -13.484 -9.266 1.00 94.88 C +ATOM 550 NE2 GLN A 70 16.578 -12.719 -10.344 1.00 94.88 N +ATOM 551 OE1 GLN A 70 16.859 -13.148 -8.148 1.00 94.88 O +ATOM 552 N LEU A 71 15.125 -18.156 -9.852 1.00 96.00 N +ATOM 553 CA LEU A 71 16.016 -19.281 -10.094 1.00 96.00 C +ATOM 554 C LEU A 71 17.469 -18.812 -10.156 1.00 96.00 C +ATOM 555 CB LEU A 71 15.641 -19.984 -11.398 1.00 96.00 C +ATOM 556 O LEU A 71 17.734 -17.625 -10.297 1.00 96.00 O +ATOM 557 CG LEU A 71 14.273 -20.688 -11.422 1.00 96.00 C +ATOM 558 CD1 LEU A 71 14.086 -21.438 -12.734 1.00 96.00 C +ATOM 559 CD2 LEU A 71 14.141 -21.625 -10.234 1.00 96.00 C +ATOM 560 N PRO A 72 18.453 -19.656 -10.062 1.00 94.44 N +ATOM 561 CA PRO A 72 19.875 -19.312 -9.938 1.00 94.44 C +ATOM 562 C PRO A 72 20.391 -18.531 -11.141 1.00 94.44 C +ATOM 563 CB PRO A 72 20.562 -20.672 -9.828 1.00 94.44 C +ATOM 564 O PRO A 72 21.344 -17.750 -11.008 1.00 94.44 O +ATOM 565 CG PRO A 72 19.547 -21.562 -9.172 1.00 94.44 C +ATOM 566 CD PRO A 72 18.188 -21.172 -9.672 1.00 94.44 C +ATOM 567 N ASN A 73 19.797 -18.719 -12.336 1.00 92.38 N +ATOM 568 CA ASN A 73 20.297 -18.016 -13.523 1.00 92.38 C +ATOM 569 C ASN A 73 19.922 -16.547 -13.500 1.00 92.38 C +ATOM 570 CB ASN A 73 19.750 -18.672 -14.797 1.00 92.38 C +ATOM 571 O ASN A 73 20.375 -15.773 -14.352 1.00 92.38 O +ATOM 572 CG ASN A 73 18.250 -18.656 -14.867 1.00 92.38 C +ATOM 573 ND2 ASN A 73 17.688 -19.500 -15.734 1.00 92.38 N +ATOM 574 OD1 ASN A 73 17.578 -17.906 -14.156 1.00 92.38 O +ATOM 575 N GLY A 74 19.078 -16.141 -12.680 1.00 90.50 N +ATOM 576 CA GLY A 74 18.781 -14.734 -12.430 1.00 90.50 C +ATOM 577 C GLY A 74 17.703 -14.188 -13.328 1.00 90.50 C +ATOM 578 O GLY A 74 17.203 -13.078 -13.109 1.00 90.50 O +ATOM 579 N ARG A 75 17.266 -14.938 -14.320 1.00 92.75 N +ATOM 580 CA ARG A 75 16.312 -14.406 -15.289 1.00 92.75 C +ATOM 581 C ARG A 75 15.008 -15.188 -15.258 1.00 92.75 C +ATOM 582 CB ARG A 75 16.906 -14.438 -16.703 1.00 92.75 C +ATOM 583 O ARG A 75 13.992 -14.734 -15.781 1.00 92.75 O +ATOM 584 CG ARG A 75 17.219 -15.836 -17.203 1.00 92.75 C +ATOM 585 CD ARG A 75 17.875 -15.805 -18.578 1.00 92.75 C +ATOM 586 NE ARG A 75 18.219 -17.141 -19.047 1.00 92.75 N +ATOM 587 NH1 ARG A 75 19.641 -16.422 -20.719 1.00 92.75 N +ATOM 588 NH2 ARG A 75 19.297 -18.672 -20.391 1.00 92.75 N +ATOM 589 CZ ARG A 75 19.047 -17.406 -20.047 1.00 92.75 C +ATOM 590 N ASP A 76 15.086 -16.406 -14.695 1.00 96.19 N +ATOM 591 CA ASP A 76 13.891 -17.234 -14.586 1.00 96.19 C +ATOM 592 C ASP A 76 13.344 -17.234 -13.164 1.00 96.19 C +ATOM 593 CB ASP A 76 14.188 -18.672 -15.039 1.00 96.19 C +ATOM 594 O ASP A 76 14.109 -17.219 -12.195 1.00 96.19 O +ATOM 595 CG ASP A 76 14.547 -18.766 -16.516 1.00 96.19 C +ATOM 596 OD1 ASP A 76 14.211 -17.844 -17.281 1.00 96.19 O +ATOM 597 OD2 ASP A 76 15.180 -19.781 -16.891 1.00 96.19 O +ATOM 598 N PHE A 77 12.023 -17.266 -13.148 1.00 97.75 N +ATOM 599 CA PHE A 77 11.320 -17.281 -11.875 1.00 97.75 C +ATOM 600 C PHE A 77 10.281 -18.391 -11.836 1.00 97.75 C +ATOM 601 CB PHE A 77 10.648 -15.930 -11.617 1.00 97.75 C +ATOM 602 O PHE A 77 9.547 -18.609 -12.805 1.00 97.75 O +ATOM 603 CG PHE A 77 11.609 -14.781 -11.531 1.00 97.75 C +ATOM 604 CD1 PHE A 77 11.961 -14.227 -10.305 1.00 97.75 C +ATOM 605 CD2 PHE A 77 12.172 -14.250 -12.688 1.00 97.75 C +ATOM 606 CE1 PHE A 77 12.852 -13.164 -10.227 1.00 97.75 C +ATOM 607 CE2 PHE A 77 13.070 -13.180 -12.617 1.00 97.75 C +ATOM 608 CZ PHE A 77 13.406 -12.641 -11.391 1.00 97.75 C +ATOM 609 N HIS A 78 10.227 -19.062 -10.734 1.00 98.50 N +ATOM 610 CA HIS A 78 9.156 -20.031 -10.508 1.00 98.50 C +ATOM 611 C HIS A 78 7.977 -19.391 -9.789 1.00 98.50 C +ATOM 612 CB HIS A 78 9.680 -21.219 -9.703 1.00 98.50 C +ATOM 613 O HIS A 78 8.156 -18.703 -8.781 1.00 98.50 O +ATOM 614 CG HIS A 78 10.398 -22.234 -10.539 1.00 98.50 C +ATOM 615 CD2 HIS A 78 10.680 -22.266 -11.859 1.00 98.50 C +ATOM 616 ND1 HIS A 78 10.906 -23.406 -10.008 1.00 98.50 N +ATOM 617 CE1 HIS A 78 11.477 -24.109 -10.977 1.00 98.50 C +ATOM 618 NE2 HIS A 78 11.352 -23.438 -12.109 1.00 98.50 N +ATOM 619 N MET A 79 6.828 -19.578 -10.406 1.00 98.50 N +ATOM 620 CA MET A 79 5.547 -19.250 -9.797 1.00 98.50 C +ATOM 621 C MET A 79 4.805 -20.516 -9.359 1.00 98.50 C +ATOM 622 CB MET A 79 4.684 -18.438 -10.766 1.00 98.50 C +ATOM 623 O MET A 79 4.262 -21.234 -10.195 1.00 98.50 O +ATOM 624 CG MET A 79 5.383 -17.219 -11.344 1.00 98.50 C +ATOM 625 SD MET A 79 5.586 -15.875 -10.109 1.00 98.50 S +ATOM 626 CE MET A 79 6.348 -14.602 -11.148 1.00 98.50 C +ATOM 627 N SER A 80 4.734 -20.703 -8.047 1.00 98.56 N +ATOM 628 CA SER A 80 4.289 -22.016 -7.586 1.00 98.56 C +ATOM 629 C SER A 80 3.094 -21.891 -6.648 1.00 98.56 C +ATOM 630 CB SER A 80 5.430 -22.750 -6.883 1.00 98.56 C +ATOM 631 O SER A 80 3.018 -20.969 -5.840 1.00 98.56 O +ATOM 632 OG SER A 80 6.527 -22.938 -7.758 1.00 98.56 O +ATOM 633 N VAL A 81 2.201 -22.828 -6.805 1.00 98.44 N +ATOM 634 CA VAL A 81 1.132 -23.062 -5.844 1.00 98.44 C +ATOM 635 C VAL A 81 1.441 -24.312 -5.027 1.00 98.44 C +ATOM 636 CB VAL A 81 -0.239 -23.203 -6.543 1.00 98.44 C +ATOM 637 O VAL A 81 1.556 -25.406 -5.582 1.00 98.44 O +ATOM 638 CG1 VAL A 81 -1.363 -23.297 -5.512 1.00 98.44 C +ATOM 639 CG2 VAL A 81 -0.477 -22.031 -7.496 1.00 98.44 C +ATOM 640 N VAL A 82 1.590 -24.109 -3.748 1.00 98.38 N +ATOM 641 CA VAL A 82 1.820 -25.266 -2.883 1.00 98.38 C +ATOM 642 C VAL A 82 0.489 -25.922 -2.549 1.00 98.38 C +ATOM 643 CB VAL A 82 2.555 -24.859 -1.584 1.00 98.38 C +ATOM 644 O VAL A 82 -0.462 -25.266 -2.133 1.00 98.38 O +ATOM 645 CG1 VAL A 82 2.766 -26.062 -0.683 1.00 98.38 C +ATOM 646 CG2 VAL A 82 3.891 -24.188 -1.912 1.00 98.38 C +ATOM 647 N ARG A 83 0.428 -27.250 -2.775 1.00 97.94 N +ATOM 648 CA ARG A 83 -0.772 -28.031 -2.502 1.00 97.94 C +ATOM 649 C ARG A 83 -1.998 -27.406 -3.156 1.00 97.94 C +ATOM 650 CB ARG A 83 -0.994 -28.172 -0.993 1.00 97.94 C +ATOM 651 O ARG A 83 -2.916 -26.953 -2.467 1.00 97.94 O +ATOM 652 CG ARG A 83 0.095 -28.953 -0.276 1.00 97.94 C +ATOM 653 CD ARG A 83 -0.286 -29.250 1.166 1.00 97.94 C +ATOM 654 NE ARG A 83 -0.320 -28.047 1.981 1.00 97.94 N +ATOM 655 NH1 ARG A 83 -1.117 -29.094 3.877 1.00 97.94 N +ATOM 656 NH2 ARG A 83 -0.706 -26.844 3.898 1.00 97.94 N +ATOM 657 CZ ARG A 83 -0.714 -28.000 3.250 1.00 97.94 C +ATOM 658 N ALA A 84 -2.010 -27.547 -4.449 1.00 98.44 N +ATOM 659 CA ALA A 84 -3.045 -26.922 -5.258 1.00 98.44 C +ATOM 660 C ALA A 84 -4.426 -27.469 -4.910 1.00 98.44 C +ATOM 661 CB ALA A 84 -2.760 -27.125 -6.746 1.00 98.44 C +ATOM 662 O ALA A 84 -4.566 -28.625 -4.535 1.00 98.44 O +ATOM 663 N ARG A 85 -5.391 -26.625 -5.000 1.00 98.06 N +ATOM 664 CA ARG A 85 -6.797 -26.969 -4.809 1.00 98.06 C +ATOM 665 C ARG A 85 -7.574 -26.844 -6.117 1.00 98.06 C +ATOM 666 CB ARG A 85 -7.426 -26.078 -3.736 1.00 98.06 C +ATOM 667 O ARG A 85 -7.129 -26.172 -7.043 1.00 98.06 O +ATOM 668 CG ARG A 85 -6.711 -26.141 -2.395 1.00 98.06 C +ATOM 669 CD ARG A 85 -7.277 -25.125 -1.413 1.00 98.06 C +ATOM 670 NE ARG A 85 -6.520 -25.094 -0.165 1.00 98.06 N +ATOM 671 NH1 ARG A 85 -7.773 -23.422 0.807 1.00 98.06 N +ATOM 672 NH2 ARG A 85 -6.020 -24.344 1.949 1.00 98.06 N +ATOM 673 CZ ARG A 85 -6.773 -24.281 0.861 1.00 98.06 C +ATOM 674 N ARG A 86 -8.758 -27.438 -6.094 1.00 97.81 N +ATOM 675 CA ARG A 86 -9.570 -27.422 -7.305 1.00 97.81 C +ATOM 676 C ARG A 86 -9.906 -25.984 -7.719 1.00 97.81 C +ATOM 677 CB ARG A 86 -10.852 -28.219 -7.094 1.00 97.81 C +ATOM 678 O ARG A 86 -9.898 -25.672 -8.906 1.00 97.81 O +ATOM 679 CG ARG A 86 -10.625 -29.719 -6.941 1.00 97.81 C +ATOM 680 CD ARG A 86 -10.297 -30.375 -8.273 1.00 97.81 C +ATOM 681 NE ARG A 86 -11.430 -30.344 -9.188 1.00 97.81 N +ATOM 682 NH1 ARG A 86 -11.922 -32.594 -8.977 1.00 97.81 N +ATOM 683 NH2 ARG A 86 -13.188 -31.266 -10.344 1.00 97.81 N +ATOM 684 CZ ARG A 86 -12.180 -31.406 -9.500 1.00 97.81 C +ATOM 685 N ASN A 87 -10.125 -25.188 -6.766 1.00 95.62 N +ATOM 686 CA ASN A 87 -10.531 -23.812 -7.059 1.00 95.62 C +ATOM 687 C ASN A 87 -9.352 -22.953 -7.512 1.00 95.62 C +ATOM 688 CB ASN A 87 -11.211 -23.188 -5.840 1.00 95.62 C +ATOM 689 O ASN A 87 -9.523 -21.797 -7.855 1.00 95.62 O +ATOM 690 CG ASN A 87 -10.328 -23.188 -4.609 1.00 95.62 C +ATOM 691 ND2 ASN A 87 -10.602 -22.297 -3.674 1.00 95.62 N +ATOM 692 OD1 ASN A 87 -9.398 -24.000 -4.504 1.00 95.62 O +ATOM 693 N ASP A 88 -8.180 -23.516 -7.512 1.00 97.38 N +ATOM 694 CA ASP A 88 -7.020 -22.812 -8.047 1.00 97.38 C +ATOM 695 C ASP A 88 -7.004 -22.859 -9.578 1.00 97.38 C +ATOM 696 CB ASP A 88 -5.723 -23.391 -7.484 1.00 97.38 C +ATOM 697 O ASP A 88 -6.258 -22.125 -10.219 1.00 97.38 O +ATOM 698 CG ASP A 88 -5.570 -23.156 -5.992 1.00 97.38 C +ATOM 699 OD1 ASP A 88 -6.059 -22.141 -5.480 1.00 97.38 O +ATOM 700 OD2 ASP A 88 -4.945 -24.016 -5.324 1.00 97.38 O +ATOM 701 N SER A 89 -7.809 -23.781 -10.156 1.00 97.88 N +ATOM 702 CA SER A 89 -7.902 -23.828 -11.617 1.00 97.88 C +ATOM 703 C SER A 89 -8.281 -22.453 -12.180 1.00 97.88 C +ATOM 704 CB SER A 89 -8.922 -24.875 -12.062 1.00 97.88 C +ATOM 705 O SER A 89 -9.109 -21.750 -11.602 1.00 97.88 O +ATOM 706 OG SER A 89 -8.484 -26.172 -11.734 1.00 97.88 O +ATOM 707 N GLY A 90 -7.605 -22.109 -13.289 1.00 97.62 N +ATOM 708 CA GLY A 90 -7.863 -20.828 -13.898 1.00 97.62 C +ATOM 709 C GLY A 90 -6.742 -20.359 -14.812 1.00 97.62 C +ATOM 710 O GLY A 90 -5.902 -21.156 -15.219 1.00 97.62 O +ATOM 711 N THR A 91 -6.793 -19.078 -15.141 1.00 97.88 N +ATOM 712 CA THR A 91 -5.836 -18.438 -16.047 1.00 97.88 C +ATOM 713 C THR A 91 -4.852 -17.578 -15.266 1.00 97.88 C +ATOM 714 CB THR A 91 -6.551 -17.594 -17.109 1.00 97.88 C +ATOM 715 O THR A 91 -5.254 -16.781 -14.422 1.00 97.88 O +ATOM 716 CG2 THR A 91 -5.555 -17.031 -18.125 1.00 97.88 C +ATOM 717 OG1 THR A 91 -7.512 -18.391 -17.797 1.00 97.88 O +ATOM 718 N TYR A 92 -3.559 -17.781 -15.578 1.00 98.19 N +ATOM 719 CA TYR A 92 -2.498 -17.094 -14.852 1.00 98.19 C +ATOM 720 C TYR A 92 -1.557 -16.375 -15.812 1.00 98.19 C +ATOM 721 CB TYR A 92 -1.708 -18.078 -13.992 1.00 98.19 C +ATOM 722 O TYR A 92 -1.487 -16.703 -17.000 1.00 98.19 O +ATOM 723 CG TYR A 92 -2.516 -18.688 -12.867 1.00 98.19 C +ATOM 724 CD1 TYR A 92 -2.387 -18.219 -11.562 1.00 98.19 C +ATOM 725 CD2 TYR A 92 -3.408 -19.719 -13.109 1.00 98.19 C +ATOM 726 CE1 TYR A 92 -3.129 -18.781 -10.523 1.00 98.19 C +ATOM 727 CE2 TYR A 92 -4.156 -20.281 -12.086 1.00 98.19 C +ATOM 728 OH TYR A 92 -4.746 -20.359 -9.773 1.00 98.19 O +ATOM 729 CZ TYR A 92 -4.008 -19.812 -10.797 1.00 98.19 C +ATOM 730 N LEU A 93 -0.882 -15.352 -15.352 1.00 97.69 N +ATOM 731 CA LEU A 93 0.177 -14.672 -16.094 1.00 97.69 C +ATOM 732 C LEU A 93 1.141 -13.969 -15.141 1.00 97.69 C +ATOM 733 CB LEU A 93 -0.420 -13.656 -17.078 1.00 97.69 C +ATOM 734 O LEU A 93 0.839 -13.805 -13.961 1.00 97.69 O +ATOM 735 CG LEU A 93 -1.147 -12.461 -16.453 1.00 97.69 C +ATOM 736 CD1 LEU A 93 -0.526 -11.156 -16.938 1.00 97.69 C +ATOM 737 CD2 LEU A 93 -2.635 -12.508 -16.797 1.00 97.69 C +ATOM 738 N CYS A 94 2.350 -13.727 -15.562 1.00 97.25 N +ATOM 739 CA CYS A 94 3.273 -12.891 -14.805 1.00 97.25 C +ATOM 740 C CYS A 94 3.443 -11.531 -15.469 1.00 97.25 C +ATOM 741 CB CYS A 94 4.633 -13.578 -14.680 1.00 97.25 C +ATOM 742 O CYS A 94 3.256 -11.398 -16.688 1.00 97.25 O +ATOM 743 SG CYS A 94 5.492 -13.797 -16.250 1.00 97.25 S +ATOM 744 N GLY A 95 3.637 -10.492 -14.656 1.00 94.12 N +ATOM 745 CA GLY A 95 3.832 -9.117 -15.109 1.00 94.12 C +ATOM 746 C GLY A 95 5.047 -8.453 -14.484 1.00 94.12 C +ATOM 747 O GLY A 95 5.207 -8.461 -13.266 1.00 94.12 O +ATOM 748 N ALA A 96 5.887 -7.855 -15.305 1.00 92.06 N +ATOM 749 CA ALA A 96 7.070 -7.129 -14.852 1.00 92.06 C +ATOM 750 C ALA A 96 6.836 -5.621 -14.891 1.00 92.06 C +ATOM 751 CB ALA A 96 8.281 -7.500 -15.703 1.00 92.06 C +ATOM 752 O ALA A 96 6.289 -5.098 -15.859 1.00 92.06 O +ATOM 753 N ILE A 97 7.234 -4.996 -13.781 1.00 88.31 N +ATOM 754 CA ILE A 97 7.070 -3.553 -13.664 1.00 88.31 C +ATOM 755 C ILE A 97 8.430 -2.893 -13.453 1.00 88.31 C +ATOM 756 CB ILE A 97 6.113 -3.186 -12.508 1.00 88.31 C +ATOM 757 O ILE A 97 9.211 -3.316 -12.594 1.00 88.31 O +ATOM 758 CG1 ILE A 97 4.766 -3.898 -12.680 1.00 88.31 C +ATOM 759 CG2 ILE A 97 5.922 -1.667 -12.430 1.00 88.31 C +ATOM 760 CD1 ILE A 97 3.879 -3.852 -11.445 1.00 88.31 C +ATOM 761 N SER A 98 8.758 -1.930 -14.242 1.00 83.62 N +ATOM 762 CA SER A 98 9.938 -1.086 -14.078 1.00 83.62 C +ATOM 763 C SER A 98 9.547 0.372 -13.859 1.00 83.62 C +ATOM 764 CB SER A 98 10.852 -1.200 -15.305 1.00 83.62 C +ATOM 765 O SER A 98 8.648 0.888 -14.531 1.00 83.62 O +ATOM 766 OG SER A 98 11.930 -0.282 -15.211 1.00 83.62 O +ATOM 767 N LEU A 99 10.102 1.033 -12.844 1.00 77.25 N +ATOM 768 CA LEU A 99 9.734 2.406 -12.516 1.00 77.25 C +ATOM 769 C LEU A 99 10.664 3.400 -13.203 1.00 77.25 C +ATOM 770 CB LEU A 99 9.773 2.621 -11.000 1.00 77.25 C +ATOM 771 O LEU A 99 10.273 4.543 -13.461 1.00 77.25 O +ATOM 772 CG LEU A 99 8.711 1.893 -10.180 1.00 77.25 C +ATOM 773 CD1 LEU A 99 8.938 2.121 -8.688 1.00 77.25 C +ATOM 774 CD2 LEU A 99 7.312 2.352 -10.586 1.00 77.25 C +ATOM 775 N ALA A 100 11.844 3.137 -13.383 1.00 72.50 N +ATOM 776 CA ALA A 100 12.789 4.078 -13.984 1.00 72.50 C +ATOM 777 C ALA A 100 12.938 3.818 -15.477 1.00 72.50 C +ATOM 778 CB ALA A 100 14.141 3.988 -13.289 1.00 72.50 C +ATOM 779 O ALA A 100 13.000 2.666 -15.914 1.00 72.50 O +ATOM 780 N PRO A 101 12.945 4.789 -16.234 1.00 67.69 N +ATOM 781 CA PRO A 101 12.766 6.230 -16.062 1.00 67.69 C +ATOM 782 C PRO A 101 11.297 6.625 -15.914 1.00 67.69 C +ATOM 783 CB PRO A 101 13.359 6.816 -17.344 1.00 67.69 C +ATOM 784 O PRO A 101 10.984 7.629 -15.273 1.00 67.69 O +ATOM 785 CG PRO A 101 13.367 5.680 -18.312 1.00 67.69 C +ATOM 786 CD PRO A 101 13.352 4.391 -17.547 1.00 67.69 C +ATOM 787 N LYS A 102 10.453 5.859 -16.594 1.00 72.12 N +ATOM 788 CA LYS A 102 9.000 5.926 -16.453 1.00 72.12 C +ATOM 789 C LYS A 102 8.414 4.547 -16.156 1.00 72.12 C +ATOM 790 CB LYS A 102 8.359 6.508 -17.703 1.00 72.12 C +ATOM 791 O LYS A 102 8.938 3.531 -16.609 1.00 72.12 O +ATOM 792 CG LYS A 102 8.703 7.969 -17.953 1.00 72.12 C +ATOM 793 CD LYS A 102 8.016 8.492 -19.219 1.00 72.12 C +ATOM 794 CE LYS A 102 8.422 9.930 -19.516 1.00 72.12 C +ATOM 795 NZ LYS A 102 7.789 10.438 -20.766 1.00 72.12 N +ATOM 796 N ALA A 103 7.480 4.531 -15.312 1.00 75.25 N +ATOM 797 CA ALA A 103 6.859 3.258 -14.945 1.00 75.25 C +ATOM 798 C ALA A 103 6.359 2.520 -16.188 1.00 75.25 C +ATOM 799 CB ALA A 103 5.711 3.486 -13.969 1.00 75.25 C +ATOM 800 O ALA A 103 5.660 3.098 -17.016 1.00 75.25 O +ATOM 801 N GLN A 104 6.840 1.297 -16.406 1.00 83.88 N +ATOM 802 CA GLN A 104 6.410 0.423 -17.500 1.00 83.88 C +ATOM 803 C GLN A 104 5.988 -0.945 -16.969 1.00 83.88 C +ATOM 804 CB GLN A 104 7.527 0.263 -18.531 1.00 83.88 C +ATOM 805 O GLN A 104 6.617 -1.488 -16.062 1.00 83.88 O +ATOM 806 CG GLN A 104 7.914 1.562 -19.219 1.00 83.88 C +ATOM 807 CD GLN A 104 8.992 1.368 -20.281 1.00 83.88 C +ATOM 808 NE2 GLN A 104 9.250 2.410 -21.062 1.00 83.88 N +ATOM 809 OE1 GLN A 104 9.586 0.292 -20.375 1.00 83.88 O +ATOM 810 N ILE A 105 4.906 -1.470 -17.609 1.00 85.50 N +ATOM 811 CA ILE A 105 4.410 -2.795 -17.266 1.00 85.50 C +ATOM 812 C ILE A 105 4.426 -3.697 -18.484 1.00 85.50 C +ATOM 813 CB ILE A 105 2.984 -2.727 -16.672 1.00 85.50 C +ATOM 814 O ILE A 105 3.928 -3.316 -19.547 1.00 85.50 O +ATOM 815 CG1 ILE A 105 2.959 -1.794 -15.445 1.00 85.50 C +ATOM 816 CG2 ILE A 105 2.486 -4.125 -16.297 1.00 85.50 C +ATOM 817 CD1 ILE A 105 1.561 -1.502 -14.922 1.00 85.50 C +ATOM 818 N LYS A 106 5.023 -4.809 -18.406 1.00 90.75 N +ATOM 819 CA LYS A 106 5.023 -5.832 -19.438 1.00 90.75 C +ATOM 820 C LYS A 106 4.480 -7.156 -18.922 1.00 90.75 C +ATOM 821 CB LYS A 106 6.434 -6.031 -20.000 1.00 90.75 C +ATOM 822 O LYS A 106 5.066 -7.758 -18.016 1.00 90.75 O +ATOM 823 CG LYS A 106 6.980 -4.816 -20.734 1.00 90.75 C +ATOM 824 CD LYS A 106 8.328 -5.117 -21.391 1.00 90.75 C +ATOM 825 CE LYS A 106 8.867 -3.914 -22.156 1.00 90.75 C +ATOM 826 NZ LYS A 106 10.188 -4.203 -22.781 1.00 90.75 N +ATOM 827 N GLU A 107 3.439 -7.637 -19.547 1.00 94.31 N +ATOM 828 CA GLU A 107 2.779 -8.867 -19.125 1.00 94.31 C +ATOM 829 C GLU A 107 3.107 -10.023 -20.062 1.00 94.31 C +ATOM 830 CB GLU A 107 1.265 -8.664 -19.047 1.00 94.31 C +ATOM 831 O GLU A 107 3.291 -9.828 -21.266 1.00 94.31 O +ATOM 832 CG GLU A 107 0.828 -7.684 -17.969 1.00 94.31 C +ATOM 833 CD GLU A 107 -0.669 -7.422 -17.969 1.00 94.31 C +ATOM 834 OE1 GLU A 107 -1.193 -6.902 -16.953 1.00 94.31 O +ATOM 835 OE2 GLU A 107 -1.324 -7.734 -18.984 1.00 94.31 O +ATOM 836 N SER A 108 3.160 -11.156 -19.547 1.00 96.94 N +ATOM 837 CA SER A 108 3.314 -12.367 -20.359 1.00 96.94 C +ATOM 838 C SER A 108 2.000 -12.758 -21.016 1.00 96.94 C +ATOM 839 CB SER A 108 3.826 -13.523 -19.500 1.00 96.94 C +ATOM 840 O SER A 108 0.952 -12.180 -20.719 1.00 96.94 O +ATOM 841 OG SER A 108 2.795 -14.023 -18.672 1.00 96.94 O +ATOM 842 N LEU A 109 2.152 -13.711 -21.969 1.00 96.88 N +ATOM 843 CA LEU A 109 0.935 -14.383 -22.406 1.00 96.88 C +ATOM 844 C LEU A 109 0.316 -15.188 -21.266 1.00 96.88 C +ATOM 845 CB LEU A 109 1.229 -15.305 -23.594 1.00 96.88 C +ATOM 846 O LEU A 109 0.958 -15.414 -20.234 1.00 96.88 O +ATOM 847 CG LEU A 109 1.762 -14.625 -24.859 1.00 96.88 C +ATOM 848 CD1 LEU A 109 2.066 -15.672 -25.922 1.00 96.88 C +ATOM 849 CD2 LEU A 109 0.761 -13.602 -25.375 1.00 96.88 C +ATOM 850 N ARG A 110 -0.937 -15.586 -21.453 1.00 97.44 N +ATOM 851 CA ARG A 110 -1.700 -16.297 -20.422 1.00 97.44 C +ATOM 852 C ARG A 110 -1.408 -17.797 -20.469 1.00 97.44 C +ATOM 853 CB ARG A 110 -3.199 -16.047 -20.609 1.00 97.44 C +ATOM 854 O ARG A 110 -1.101 -18.344 -21.531 1.00 97.44 O +ATOM 855 CG ARG A 110 -3.613 -14.594 -20.422 1.00 97.44 C +ATOM 856 CD ARG A 110 -5.055 -14.359 -20.844 1.00 97.44 C +ATOM 857 NE ARG A 110 -5.418 -12.945 -20.750 1.00 97.44 N +ATOM 858 NH1 ARG A 110 -7.586 -13.250 -21.500 1.00 97.44 N +ATOM 859 NH2 ARG A 110 -6.836 -11.156 -20.938 1.00 97.44 N +ATOM 860 CZ ARG A 110 -6.613 -12.453 -21.062 1.00 97.44 C +ATOM 861 N ALA A 111 -1.487 -18.406 -19.297 1.00 98.38 N +ATOM 862 CA ALA A 111 -1.390 -19.859 -19.156 1.00 98.38 C +ATOM 863 C ALA A 111 -2.537 -20.406 -18.312 1.00 98.38 C +ATOM 864 CB ALA A 111 -0.048 -20.250 -18.531 1.00 98.38 C +ATOM 865 O ALA A 111 -3.123 -19.688 -17.500 1.00 98.38 O +ATOM 866 N GLU A 112 -2.799 -21.688 -18.516 1.00 98.31 N +ATOM 867 CA GLU A 112 -3.924 -22.312 -17.812 1.00 98.31 C +ATOM 868 C GLU A 112 -3.445 -23.344 -16.797 1.00 98.31 C +ATOM 869 CB GLU A 112 -4.883 -22.953 -18.812 1.00 98.31 C +ATOM 870 O GLU A 112 -2.535 -24.125 -17.094 1.00 98.31 O +ATOM 871 CG GLU A 112 -6.184 -23.438 -18.188 1.00 98.31 C +ATOM 872 CD GLU A 112 -7.148 -24.031 -19.203 1.00 98.31 C +ATOM 873 OE1 GLU A 112 -8.172 -24.625 -18.797 1.00 98.31 O +ATOM 874 OE2 GLU A 112 -6.875 -23.906 -20.422 1.00 98.31 O +ATOM 875 N LEU A 113 -3.975 -23.219 -15.672 1.00 98.62 N +ATOM 876 CA LEU A 113 -3.822 -24.281 -14.672 1.00 98.62 C +ATOM 877 C LEU A 113 -5.109 -25.078 -14.531 1.00 98.62 C +ATOM 878 CB LEU A 113 -3.426 -23.672 -13.320 1.00 98.62 C +ATOM 879 O LEU A 113 -6.188 -24.500 -14.367 1.00 98.62 O +ATOM 880 CG LEU A 113 -3.334 -24.656 -12.148 1.00 98.62 C +ATOM 881 CD1 LEU A 113 -2.260 -25.703 -12.414 1.00 98.62 C +ATOM 882 CD2 LEU A 113 -3.047 -23.906 -10.852 1.00 98.62 C +ATOM 883 N ARG A 114 -5.062 -26.359 -14.602 1.00 98.44 N +ATOM 884 CA ARG A 114 -6.168 -27.281 -14.336 1.00 98.44 C +ATOM 885 C ARG A 114 -5.820 -28.234 -13.188 1.00 98.44 C +ATOM 886 CB ARG A 114 -6.523 -28.078 -15.586 1.00 98.44 C +ATOM 887 O ARG A 114 -4.902 -29.047 -13.305 1.00 98.44 O +ATOM 888 CG ARG A 114 -7.137 -27.234 -16.703 1.00 98.44 C +ATOM 889 CD ARG A 114 -7.469 -28.078 -17.922 1.00 98.44 C +ATOM 890 NE ARG A 114 -7.859 -27.250 -19.062 1.00 98.44 N +ATOM 891 NH1 ARG A 114 -7.762 -28.953 -20.609 1.00 98.44 N +ATOM 892 NH2 ARG A 114 -8.352 -26.844 -21.266 1.00 98.44 N +ATOM 893 CZ ARG A 114 -7.988 -27.688 -20.312 1.00 98.44 C +ATOM 894 N VAL A 115 -6.551 -28.078 -12.125 1.00 98.31 N +ATOM 895 CA VAL A 115 -6.367 -28.969 -10.984 1.00 98.31 C +ATOM 896 C VAL A 115 -7.461 -30.031 -10.977 1.00 98.31 C +ATOM 897 CB VAL A 115 -6.379 -28.188 -9.648 1.00 98.31 C +ATOM 898 O VAL A 115 -8.641 -29.719 -10.812 1.00 98.31 O +ATOM 899 CG1 VAL A 115 -6.105 -29.125 -8.477 1.00 98.31 C +ATOM 900 CG2 VAL A 115 -5.352 -27.062 -9.688 1.00 98.31 C +ATOM 901 N THR A 116 -7.070 -31.250 -11.172 1.00 97.62 N +ATOM 902 CA THR A 116 -8.016 -32.375 -11.266 1.00 97.62 C +ATOM 903 C THR A 116 -8.203 -33.031 -9.906 1.00 97.62 C +ATOM 904 CB THR A 116 -7.559 -33.406 -12.297 1.00 97.62 C +ATOM 905 O THR A 116 -7.359 -32.906 -9.016 1.00 97.62 O +ATOM 906 CG2 THR A 116 -7.422 -32.781 -13.688 1.00 97.62 C +ATOM 907 OG1 THR A 116 -6.289 -33.938 -11.898 1.00 97.62 O +ATOM 908 N GLU A 117 -9.328 -33.750 -9.703 1.00 94.81 N +ATOM 909 CA GLU A 117 -9.633 -34.438 -8.453 1.00 94.81 C +ATOM 910 C GLU A 117 -8.711 -35.625 -8.242 1.00 94.81 C +ATOM 911 CB GLU A 117 -11.094 -34.906 -8.445 1.00 94.81 C +ATOM 912 O GLU A 117 -8.250 -36.250 -9.203 1.00 94.81 O +ATOM 913 CG GLU A 117 -11.617 -35.250 -7.055 1.00 94.81 C +ATOM 914 CD GLU A 117 -13.117 -35.469 -7.023 1.00 94.81 C +ATOM 915 OE1 GLU A 117 -13.688 -35.625 -5.918 1.00 94.81 O +ATOM 916 OE2 GLU A 117 -13.734 -35.531 -8.117 1.00 94.81 O +ATOM 917 N ARG A 118 -8.477 -35.906 -6.961 1.00 89.06 N +ATOM 918 CA ARG A 118 -7.688 -37.094 -6.625 1.00 89.06 C +ATOM 919 C ARG A 118 -8.461 -38.375 -6.930 1.00 89.06 C +ATOM 920 CB ARG A 118 -7.281 -37.062 -5.148 1.00 89.06 C +ATOM 921 O ARG A 118 -9.656 -38.469 -6.652 1.00 89.06 O +ATOM 922 CG ARG A 118 -6.004 -37.844 -4.848 1.00 89.06 C +ATOM 923 CD ARG A 118 -5.602 -37.719 -3.387 1.00 89.06 C +ATOM 924 NE ARG A 118 -4.461 -36.812 -3.213 1.00 89.06 N +ATOM 925 NH1 ARG A 118 -4.566 -36.781 -0.906 1.00 89.06 N +ATOM 926 NH2 ARG A 118 -2.947 -35.594 -1.998 1.00 89.06 N +ATOM 927 CZ ARG A 118 -3.994 -36.406 -2.039 1.00 89.06 C +ATOM 928 N ARG A 119 -8.102 -39.125 -7.895 1.00 77.12 N +ATOM 929 CA ARG A 119 -8.797 -40.375 -8.180 1.00 77.12 C +ATOM 930 C ARG A 119 -8.875 -41.250 -6.941 1.00 77.12 C +ATOM 931 CB ARG A 119 -8.109 -41.125 -9.320 1.00 77.12 C +ATOM 932 O ARG A 119 -7.887 -41.406 -6.219 1.00 77.12 O +ATOM 933 CG ARG A 119 -8.711 -40.875 -10.688 1.00 77.12 C +ATOM 934 CD ARG A 119 -8.016 -41.688 -11.773 1.00 77.12 C +ATOM 935 NE ARG A 119 -8.484 -41.312 -13.109 1.00 77.12 N +ATOM 936 NH1 ARG A 119 -8.016 -43.375 -14.070 1.00 77.12 N +ATOM 937 NH2 ARG A 119 -8.922 -41.688 -15.336 1.00 77.12 N +ATOM 938 CZ ARG A 119 -8.477 -42.125 -14.164 1.00 77.12 C +ATOM 939 N ALA A 120 -10.133 -41.469 -6.379 1.00 68.56 N +ATOM 940 CA ALA A 120 -10.336 -42.438 -5.293 1.00 68.56 C +ATOM 941 C ALA A 120 -9.695 -43.781 -5.617 1.00 68.56 C +ATOM 942 CB ALA A 120 -11.828 -42.594 -5.008 1.00 68.56 C +ATOM 943 O ALA A 120 -9.789 -44.250 -6.754 1.00 68.56 O +ATOM 944 N GLU A 121 -8.539 -44.156 -5.117 1.00 62.84 N +ATOM 945 CA GLU A 121 -8.039 -45.531 -5.312 1.00 62.84 C +ATOM 946 C GLU A 121 -9.164 -46.531 -5.227 1.00 62.84 C +ATOM 947 CB GLU A 121 -6.953 -45.844 -4.285 1.00 62.84 C +ATOM 948 O GLU A 121 -9.984 -46.500 -4.305 1.00 62.84 O +ATOM 949 CG GLU A 121 -5.590 -45.250 -4.625 1.00 62.84 C +ATOM 950 CD GLU A 121 -4.516 -45.625 -3.609 1.00 62.84 C +ATOM 951 OE1 GLU A 121 -3.332 -45.281 -3.832 1.00 62.84 O +ATOM 952 OE2 GLU A 121 -4.859 -46.250 -2.582 1.00 62.84 O +ATOM 953 N VAL A 122 -9.828 -47.000 -6.289 1.00 60.25 N +ATOM 954 CA VAL A 122 -10.773 -48.094 -6.164 1.00 60.25 C +ATOM 955 C VAL A 122 -10.234 -49.125 -5.180 1.00 60.25 C +ATOM 956 CB VAL A 122 -11.055 -48.750 -7.531 1.00 60.25 C +ATOM 957 O VAL A 122 -9.070 -49.531 -5.277 1.00 60.25 O +ATOM 958 CG1 VAL A 122 -12.453 -49.375 -7.551 1.00 60.25 C +ATOM 959 CG2 VAL A 122 -10.914 -47.719 -8.656 1.00 60.25 C +ATOM 960 N PRO A 123 -10.812 -49.281 -3.961 1.00 58.25 N +ATOM 961 CA PRO A 123 -10.320 -50.406 -3.129 1.00 58.25 C +ATOM 962 C PRO A 123 -10.188 -51.688 -3.902 1.00 58.25 C +ATOM 963 CB PRO A 123 -11.383 -50.500 -2.035 1.00 58.25 C +ATOM 964 O PRO A 123 -11.062 -52.031 -4.703 1.00 58.25 O +ATOM 965 CG PRO A 123 -12.406 -49.469 -2.391 1.00 58.25 C +ATOM 966 CD PRO A 123 -12.008 -48.844 -3.686 1.00 58.25 C +ATOM 967 N THR A 124 -9.031 -52.094 -4.383 1.00 55.78 N +ATOM 968 CA THR A 124 -8.883 -53.406 -5.004 1.00 55.78 C +ATOM 969 C THR A 124 -9.703 -54.469 -4.262 1.00 55.78 C +ATOM 970 CB THR A 124 -7.402 -53.844 -5.035 1.00 55.78 C +ATOM 971 O THR A 124 -9.516 -54.688 -3.064 1.00 55.78 O +ATOM 972 CG2 THR A 124 -6.992 -54.312 -6.434 1.00 55.78 C +ATOM 973 OG1 THR A 124 -6.578 -52.750 -4.645 1.00 55.78 O +ATOM 974 N ALA A 125 -11.031 -54.750 -4.594 1.00 56.72 N +ATOM 975 CA ALA A 125 -11.805 -55.844 -4.004 1.00 56.72 C +ATOM 976 C ALA A 125 -10.953 -57.094 -3.838 1.00 56.72 C +ATOM 977 CB ALA A 125 -13.031 -56.156 -4.863 1.00 56.72 C +ATOM 978 O ALA A 125 -10.297 -57.531 -4.781 1.00 56.72 O +ATOM 979 N HIS A 126 -10.336 -57.438 -2.688 1.00 56.03 N +ATOM 980 CA HIS A 126 -9.648 -58.688 -2.428 1.00 56.03 C +ATOM 981 C HIS A 126 -10.469 -59.875 -2.918 1.00 56.03 C +ATOM 982 CB HIS A 126 -9.344 -58.844 -0.936 1.00 56.03 C +ATOM 983 O HIS A 126 -11.688 -59.906 -2.744 1.00 56.03 O +ATOM 984 CG HIS A 126 -8.039 -58.250 -0.524 1.00 56.03 C +ATOM 985 CD2 HIS A 126 -7.758 -57.125 0.190 1.00 56.03 C +ATOM 986 ND1 HIS A 126 -6.828 -58.812 -0.856 1.00 56.03 N +ATOM 987 CE1 HIS A 126 -5.852 -58.062 -0.361 1.00 56.03 C +ATOM 988 NE2 HIS A 126 -6.391 -57.031 0.278 1.00 56.03 N +ATOM 989 N PRO A 127 -10.133 -60.656 -3.953 1.00 54.91 N +ATOM 990 CA PRO A 127 -10.906 -61.844 -4.395 1.00 54.91 C +ATOM 991 C PRO A 127 -11.375 -62.688 -3.232 1.00 54.91 C +ATOM 992 CB PRO A 127 -9.914 -62.594 -5.285 1.00 54.91 C +ATOM 993 O PRO A 127 -10.625 -62.906 -2.273 1.00 54.91 O +ATOM 994 CG PRO A 127 -8.609 -61.906 -5.082 1.00 54.91 C +ATOM 995 CD PRO A 127 -8.828 -60.719 -4.184 1.00 54.91 C +ATOM 996 N SER A 128 -12.633 -62.750 -2.811 1.00 54.72 N +ATOM 997 CA SER A 128 -13.172 -63.625 -1.777 1.00 54.72 C +ATOM 998 C SER A 128 -12.703 -65.062 -1.970 1.00 54.72 C +ATOM 999 CB SER A 128 -14.703 -63.594 -1.780 1.00 54.72 C +ATOM 1000 O SER A 128 -12.656 -65.562 -3.096 1.00 54.72 O +ATOM 1001 OG SER A 128 -15.164 -62.281 -1.431 1.00 54.72 O +ATOM 1002 N PRO A 129 -11.898 -65.750 -1.052 1.00 55.03 N +ATOM 1003 CA PRO A 129 -11.422 -67.125 -1.218 1.00 55.03 C +ATOM 1004 C PRO A 129 -12.523 -68.062 -1.636 1.00 55.03 C +ATOM 1005 CB PRO A 129 -10.883 -67.500 0.170 1.00 55.03 C +ATOM 1006 O PRO A 129 -13.688 -67.875 -1.266 1.00 55.03 O +ATOM 1007 CG PRO A 129 -11.461 -66.438 1.081 1.00 55.03 C +ATOM 1008 CD PRO A 129 -12.016 -65.312 0.243 1.00 55.03 C +ATOM 1009 N SER A 130 -12.539 -68.750 -2.799 1.00 53.62 N +ATOM 1010 CA SER A 130 -13.492 -69.750 -3.289 1.00 53.62 C +ATOM 1011 C SER A 130 -13.766 -70.812 -2.242 1.00 53.62 C +ATOM 1012 CB SER A 130 -12.977 -70.375 -4.574 1.00 53.62 C +ATOM 1013 O SER A 130 -12.844 -71.250 -1.569 1.00 53.62 O +ATOM 1014 OG SER A 130 -12.648 -69.375 -5.539 1.00 53.62 O +ATOM 1015 N PRO A 131 -14.992 -70.938 -1.628 1.00 52.97 N +ATOM 1016 CA PRO A 131 -15.281 -71.938 -0.604 1.00 52.97 C +ATOM 1017 C PRO A 131 -14.773 -73.375 -0.986 1.00 52.97 C +ATOM 1018 CB PRO A 131 -16.812 -71.938 -0.510 1.00 52.97 C +ATOM 1019 O PRO A 131 -14.898 -73.750 -2.143 1.00 52.97 O +ATOM 1020 CG PRO A 131 -17.250 -71.125 -1.694 1.00 52.97 C +ATOM 1021 CD PRO A 131 -16.047 -70.562 -2.344 1.00 52.97 C +ATOM 1022 N THR A 132 -13.648 -73.938 -0.482 1.00 50.88 N +ATOM 1023 CA THR A 132 -13.109 -75.250 -0.687 1.00 50.88 C +ATOM 1024 C THR A 132 -14.188 -76.312 -0.477 1.00 50.88 C +ATOM 1025 CB THR A 132 -11.930 -75.562 0.260 1.00 50.88 C +ATOM 1026 O THR A 132 -14.859 -76.312 0.556 1.00 50.88 O +ATOM 1027 CG2 THR A 132 -11.156 -76.812 -0.172 1.00 50.88 C +ATOM 1028 OG1 THR A 132 -11.039 -74.438 0.251 1.00 50.88 O +ATOM 1029 N SER A 133 -14.875 -76.875 -1.510 1.00 48.78 N +ATOM 1030 CA SER A 133 -15.836 -78.000 -1.501 1.00 48.78 C +ATOM 1031 C SER A 133 -15.336 -79.125 -0.652 1.00 48.78 C +ATOM 1032 CB SER A 133 -16.109 -78.438 -2.926 1.00 48.78 C +ATOM 1033 O SER A 133 -14.273 -79.688 -0.931 1.00 48.78 O +ATOM 1034 OG SER A 133 -14.914 -78.812 -3.578 1.00 48.78 O +ATOM 1035 N GLU A 134 -15.383 -79.062 0.675 1.00 47.41 N +ATOM 1036 CA GLU A 134 -15.062 -80.188 1.557 1.00 47.41 C +ATOM 1037 C GLU A 134 -15.695 -81.500 1.056 1.00 47.41 C +ATOM 1038 CB GLU A 134 -15.523 -79.938 2.986 1.00 47.41 C +ATOM 1039 O GLU A 134 -16.875 -81.500 0.715 1.00 47.41 O +ATOM 1040 CG GLU A 134 -14.492 -79.188 3.830 1.00 47.41 C +ATOM 1041 CD GLU A 134 -14.977 -78.875 5.234 1.00 47.41 C +ATOM 1042 OE1 GLU A 134 -14.172 -78.375 6.059 1.00 47.41 O +ATOM 1043 OE2 GLU A 134 -16.172 -79.125 5.516 1.00 47.41 O +ATOM 1044 N ASN A 135 -14.930 -82.438 0.348 1.00 42.56 N +ATOM 1045 CA ASN A 135 -15.234 -83.812 -0.096 1.00 42.56 C +ATOM 1046 C ASN A 135 -15.914 -84.625 1.005 1.00 42.56 C +ATOM 1047 CB ASN A 135 -13.969 -84.500 -0.573 1.00 42.56 C +ATOM 1048 O ASN A 135 -15.344 -84.812 2.078 1.00 42.56 O +ATOM 1049 CG ASN A 135 -13.719 -84.312 -2.059 1.00 42.56 C +ATOM 1050 ND2 ASN A 135 -12.477 -84.562 -2.482 1.00 42.56 N +ATOM 1051 OD1 ASN A 135 -14.641 -84.000 -2.818 1.00 42.56 O +ATOM 1052 N LEU A 136 -17.203 -84.438 1.246 1.00 40.38 N +ATOM 1053 CA LEU A 136 -17.953 -85.312 2.145 1.00 40.38 C +ATOM 1054 C LEU A 136 -17.734 -86.812 1.782 1.00 40.38 C +ATOM 1055 CB LEU A 136 -19.438 -85.000 2.100 1.00 40.38 C +ATOM 1056 O LEU A 136 -18.250 -87.250 0.765 1.00 40.38 O +ATOM 1057 CG LEU A 136 -19.906 -83.875 3.006 1.00 40.38 C +ATOM 1058 CD1 LEU A 136 -21.266 -83.312 2.551 1.00 40.38 C +ATOM 1059 CD2 LEU A 136 -19.969 -84.312 4.461 1.00 40.38 C +ATOM 1060 N TYR A 137 -16.422 -87.312 1.817 1.00 39.72 N +ATOM 1061 CA TYR A 137 -16.250 -88.750 1.658 1.00 39.72 C +ATOM 1062 C TYR A 137 -17.078 -89.500 2.680 1.00 39.72 C +ATOM 1063 CB TYR A 137 -14.766 -89.125 1.796 1.00 39.72 C +ATOM 1064 O TYR A 137 -16.906 -89.312 3.889 1.00 39.72 O +ATOM 1065 CG TYR A 137 -14.008 -89.125 0.492 1.00 39.72 C +ATOM 1066 CD1 TYR A 137 -13.938 -90.250 -0.321 1.00 39.72 C +ATOM 1067 CD2 TYR A 137 -13.359 -87.938 0.070 1.00 39.72 C +ATOM 1068 CE1 TYR A 137 -13.242 -90.250 -1.523 1.00 39.72 C +ATOM 1069 CE2 TYR A 137 -12.656 -87.938 -1.131 1.00 39.72 C +ATOM 1070 OH TYR A 137 -11.906 -89.062 -3.107 1.00 39.72 O +ATOM 1071 CZ TYR A 137 -12.602 -89.062 -1.919 1.00 39.72 C +ATOM 1072 N PHE A 138 -18.344 -89.750 2.371 1.00 39.66 N +ATOM 1073 CA PHE A 138 -19.203 -90.625 3.123 1.00 39.66 C +ATOM 1074 C PHE A 138 -18.578 -92.062 3.197 1.00 39.66 C +ATOM 1075 CB PHE A 138 -20.594 -90.750 2.490 1.00 39.66 C +ATOM 1076 O PHE A 138 -18.250 -92.625 2.168 1.00 39.66 O +ATOM 1077 CG PHE A 138 -21.500 -89.625 2.877 1.00 39.66 C +ATOM 1078 CD1 PHE A 138 -22.266 -89.688 4.031 1.00 39.66 C +ATOM 1079 CD2 PHE A 138 -21.578 -88.438 2.086 1.00 39.66 C +ATOM 1080 CE1 PHE A 138 -23.109 -88.625 4.391 1.00 39.66 C +ATOM 1081 CE2 PHE A 138 -22.422 -87.375 2.439 1.00 39.66 C +ATOM 1082 CZ PHE A 138 -23.188 -87.500 3.592 1.00 39.66 C +ATOM 1083 N GLN A 139 -17.656 -92.250 4.223 1.00 31.06 N +ATOM 1084 CA GLN A 139 -17.656 -93.625 4.652 1.00 31.06 C +ATOM 1085 C GLN A 139 -19.000 -94.000 5.270 1.00 31.06 C +ATOM 1086 CB GLN A 139 -16.516 -93.875 5.648 1.00 31.06 C +ATOM 1087 O GLN A 139 -19.625 -93.188 5.945 1.00 31.06 O +ATOM 1088 CG GLN A 139 -15.273 -94.500 5.023 1.00 31.06 C +ATOM 1089 CD GLN A 139 -14.211 -94.875 6.051 1.00 31.06 C +ATOM 1090 NE2 GLN A 139 -13.172 -95.562 5.617 1.00 31.06 N +ATOM 1091 OE1 GLN A 139 -14.328 -94.500 7.227 1.00 31.06 O +TER 1092 GLN A 139 +ATOM 1093 N GLN B 1 -12.102 11.828 -12.445 1.00 93.12 N +ATOM 1094 CA GLN B 1 -11.250 12.195 -11.320 1.00 93.12 C +ATOM 1095 C GLN B 1 -11.422 11.234 -10.156 1.00 93.12 C +ATOM 1096 CB GLN B 1 -11.547 13.625 -10.867 1.00 93.12 C +ATOM 1097 O GLN B 1 -12.547 10.859 -9.812 1.00 93.12 O +ATOM 1098 CG GLN B 1 -10.578 14.148 -9.812 1.00 93.12 C +ATOM 1099 CD GLN B 1 -10.836 15.602 -9.453 1.00 93.12 C +ATOM 1100 NE2 GLN B 1 -10.078 16.109 -8.492 1.00 93.12 N +ATOM 1101 OE1 GLN B 1 -11.711 16.250 -10.031 1.00 93.12 O +ATOM 1102 N VAL B 2 -10.367 10.789 -9.547 1.00 97.19 N +ATOM 1103 CA VAL B 2 -10.406 9.844 -8.430 1.00 97.19 C +ATOM 1104 C VAL B 2 -10.930 10.555 -7.176 1.00 97.19 C +ATOM 1105 CB VAL B 2 -9.016 9.234 -8.148 1.00 97.19 C +ATOM 1106 O VAL B 2 -10.469 11.648 -6.836 1.00 97.19 O +ATOM 1107 CG1 VAL B 2 -9.055 8.344 -6.906 1.00 97.19 C +ATOM 1108 CG2 VAL B 2 -8.539 8.438 -9.367 1.00 97.19 C +ATOM 1109 N GLN B 3 -11.867 9.898 -6.520 1.00 98.38 N +ATOM 1110 CA GLN B 3 -12.383 10.445 -5.273 1.00 98.38 C +ATOM 1111 C GLN B 3 -12.656 9.336 -4.258 1.00 98.38 C +ATOM 1112 CB GLN B 3 -13.664 11.242 -5.527 1.00 98.38 C +ATOM 1113 O GLN B 3 -13.109 8.250 -4.621 1.00 98.38 O +ATOM 1114 CG GLN B 3 -13.445 12.500 -6.359 1.00 98.38 C +ATOM 1115 CD GLN B 3 -14.711 13.320 -6.523 1.00 98.38 C +ATOM 1116 NE2 GLN B 3 -14.586 14.484 -7.156 1.00 98.38 N +ATOM 1117 OE1 GLN B 3 -15.789 12.914 -6.082 1.00 98.38 O +ATOM 1118 N LEU B 4 -12.352 9.609 -3.012 1.00 98.81 N +ATOM 1119 CA LEU B 4 -12.773 8.844 -1.844 1.00 98.81 C +ATOM 1120 C LEU B 4 -13.609 9.695 -0.902 1.00 98.81 C +ATOM 1121 CB LEU B 4 -11.547 8.297 -1.102 1.00 98.81 C +ATOM 1122 O LEU B 4 -13.102 10.625 -0.277 1.00 98.81 O +ATOM 1123 CG LEU B 4 -10.594 7.426 -1.919 1.00 98.81 C +ATOM 1124 CD1 LEU B 4 -9.430 6.961 -1.052 1.00 98.81 C +ATOM 1125 CD2 LEU B 4 -11.328 6.234 -2.518 1.00 98.81 C +ATOM 1126 N VAL B 5 -14.875 9.352 -0.841 1.00 98.88 N +ATOM 1127 CA VAL B 5 -15.789 10.156 -0.040 1.00 98.88 C +ATOM 1128 C VAL B 5 -16.234 9.367 1.185 1.00 98.88 C +ATOM 1129 CB VAL B 5 -17.016 10.609 -0.862 1.00 98.88 C +ATOM 1130 O VAL B 5 -16.891 8.328 1.054 1.00 98.88 O +ATOM 1131 CG1 VAL B 5 -17.953 11.469 -0.010 1.00 98.88 C +ATOM 1132 CG2 VAL B 5 -16.578 11.383 -2.105 1.00 98.88 C +ATOM 1133 N GLN B 6 -15.953 9.914 2.355 1.00 98.88 N +ATOM 1134 CA GLN B 6 -16.250 9.195 3.592 1.00 98.88 C +ATOM 1135 C GLN B 6 -17.547 9.703 4.223 1.00 98.88 C +ATOM 1136 CB GLN B 6 -15.094 9.336 4.582 1.00 98.88 C +ATOM 1137 O GLN B 6 -18.000 10.805 3.924 1.00 98.88 O +ATOM 1138 CG GLN B 6 -13.812 8.633 4.141 1.00 98.88 C +ATOM 1139 CD GLN B 6 -12.703 8.734 5.168 1.00 98.88 C +ATOM 1140 NE2 GLN B 6 -13.031 8.477 6.426 1.00 98.88 N +ATOM 1141 OE1 GLN B 6 -11.555 9.047 4.832 1.00 98.88 O +ATOM 1142 N SER B 7 -18.109 8.805 5.012 1.00 98.75 N +ATOM 1143 CA SER B 7 -19.328 9.148 5.754 1.00 98.75 C +ATOM 1144 C SER B 7 -19.047 10.266 6.754 1.00 98.75 C +ATOM 1145 CB SER B 7 -19.875 7.930 6.480 1.00 98.75 C +ATOM 1146 O SER B 7 -17.891 10.594 7.031 1.00 98.75 O +ATOM 1147 OG SER B 7 -18.906 7.371 7.348 1.00 98.75 O +ATOM 1148 N GLY B 8 -20.078 10.875 7.320 1.00 98.06 N +ATOM 1149 CA GLY B 8 -20.000 12.078 8.125 1.00 98.06 C +ATOM 1150 C GLY B 8 -19.531 11.828 9.547 1.00 98.06 C +ATOM 1151 O GLY B 8 -19.266 10.680 9.922 1.00 98.06 O +ATOM 1152 N VAL B 9 -19.516 12.891 10.359 1.00 98.56 N +ATOM 1153 CA VAL B 9 -19.016 12.914 11.734 1.00 98.56 C +ATOM 1154 C VAL B 9 -19.875 11.992 12.602 1.00 98.56 C +ATOM 1155 CB VAL B 9 -19.016 14.344 12.312 1.00 98.56 C +ATOM 1156 O VAL B 9 -21.094 11.922 12.438 1.00 98.56 O +ATOM 1157 CG1 VAL B 9 -18.672 14.320 13.805 1.00 98.56 C +ATOM 1158 CG2 VAL B 9 -18.016 15.219 11.555 1.00 98.56 C +ATOM 1159 N GLU B 10 -19.234 11.320 13.570 1.00 98.56 N +ATOM 1160 CA GLU B 10 -19.906 10.406 14.500 1.00 98.56 C +ATOM 1161 C GLU B 10 -19.594 10.773 15.945 1.00 98.56 C +ATOM 1162 CB GLU B 10 -19.484 8.961 14.227 1.00 98.56 C +ATOM 1163 O GLU B 10 -18.469 11.125 16.281 1.00 98.56 O +ATOM 1164 CG GLU B 10 -19.922 8.438 12.867 1.00 98.56 C +ATOM 1165 CD GLU B 10 -21.375 7.957 12.852 1.00 98.56 C +ATOM 1166 OE1 GLU B 10 -21.891 7.617 11.766 1.00 98.56 O +ATOM 1167 OE2 GLU B 10 -21.984 7.922 13.945 1.00 98.56 O +ATOM 1168 N VAL B 11 -20.609 10.781 16.812 1.00 98.62 N +ATOM 1169 CA VAL B 11 -20.469 10.875 18.250 1.00 98.62 C +ATOM 1170 C VAL B 11 -21.031 9.617 18.922 1.00 98.62 C +ATOM 1171 CB VAL B 11 -21.188 12.125 18.812 1.00 98.62 C +ATOM 1172 O VAL B 11 -22.188 9.242 18.688 1.00 98.62 O +ATOM 1173 CG1 VAL B 11 -21.000 12.219 20.328 1.00 98.62 C +ATOM 1174 CG2 VAL B 11 -20.656 13.391 18.141 1.00 98.62 C +ATOM 1175 N LYS B 12 -20.219 8.891 19.656 1.00 98.44 N +ATOM 1176 CA LYS B 12 -20.578 7.602 20.234 1.00 98.44 C +ATOM 1177 C LYS B 12 -20.234 7.555 21.719 1.00 98.44 C +ATOM 1178 CB LYS B 12 -19.875 6.461 19.500 1.00 98.44 C +ATOM 1179 O LYS B 12 -19.438 8.359 22.203 1.00 98.44 O +ATOM 1180 CG LYS B 12 -20.250 6.348 18.031 1.00 98.44 C +ATOM 1181 CD LYS B 12 -21.656 5.820 17.844 1.00 98.44 C +ATOM 1182 CE LYS B 12 -21.984 5.566 16.375 1.00 98.44 C +ATOM 1183 NZ LYS B 12 -23.297 4.891 16.219 1.00 98.44 N +ATOM 1184 N LYS B 13 -20.844 6.656 22.438 1.00 98.38 N +ATOM 1185 CA LYS B 13 -20.516 6.383 23.828 1.00 98.38 C +ATOM 1186 C LYS B 13 -19.500 5.250 23.953 1.00 98.38 C +ATOM 1187 CB LYS B 13 -21.781 6.039 24.625 1.00 98.38 C +ATOM 1188 O LYS B 13 -19.406 4.395 23.062 1.00 98.38 O +ATOM 1189 CG LYS B 13 -22.781 7.176 24.703 1.00 98.38 C +ATOM 1190 CD LYS B 13 -24.000 6.781 25.531 1.00 98.38 C +ATOM 1191 CE LYS B 13 -25.016 7.914 25.594 1.00 98.38 C +ATOM 1192 NZ LYS B 13 -26.203 7.539 26.422 1.00 98.38 N +ATOM 1193 N PRO B 14 -18.703 5.293 25.062 1.00 98.25 N +ATOM 1194 CA PRO B 14 -17.812 4.145 25.281 1.00 98.25 C +ATOM 1195 C PRO B 14 -18.562 2.814 25.281 1.00 98.25 C +ATOM 1196 CB PRO B 14 -17.219 4.430 26.672 1.00 98.25 C +ATOM 1197 O PRO B 14 -19.688 2.729 25.781 1.00 98.25 O +ATOM 1198 CG PRO B 14 -17.312 5.914 26.828 1.00 98.25 C +ATOM 1199 CD PRO B 14 -18.562 6.391 26.141 1.00 98.25 C +ATOM 1200 N GLY B 15 -18.000 1.854 24.672 1.00 98.25 N +ATOM 1201 CA GLY B 15 -18.594 0.532 24.578 1.00 98.25 C +ATOM 1202 C GLY B 15 -19.359 0.309 23.297 1.00 98.25 C +ATOM 1203 O GLY B 15 -19.609 -0.834 22.891 1.00 98.25 O +ATOM 1204 N ALA B 16 -19.781 1.432 22.609 1.00 98.44 N +ATOM 1205 CA ALA B 16 -20.531 1.328 21.359 1.00 98.44 C +ATOM 1206 C ALA B 16 -19.609 0.960 20.203 1.00 98.44 C +ATOM 1207 CB ALA B 16 -21.266 2.639 21.062 1.00 98.44 C +ATOM 1208 O ALA B 16 -18.406 0.768 20.391 1.00 98.44 O +ATOM 1209 N SER B 17 -20.234 0.789 19.031 1.00 98.69 N +ATOM 1210 CA SER B 17 -19.516 0.554 17.781 1.00 98.69 C +ATOM 1211 C SER B 17 -19.719 1.704 16.797 1.00 98.69 C +ATOM 1212 CB SER B 17 -19.969 -0.759 17.141 1.00 98.69 C +ATOM 1213 O SER B 17 -20.688 2.449 16.906 1.00 98.69 O +ATOM 1214 OG SER B 17 -19.734 -1.850 18.016 1.00 98.69 O +ATOM 1215 N VAL B 18 -18.781 1.902 15.914 1.00 98.81 N +ATOM 1216 CA VAL B 18 -18.906 2.877 14.844 1.00 98.81 C +ATOM 1217 C VAL B 18 -18.578 2.221 13.500 1.00 98.81 C +ATOM 1218 CB VAL B 18 -18.016 4.109 15.070 1.00 98.81 C +ATOM 1219 O VAL B 18 -17.688 1.371 13.430 1.00 98.81 O +ATOM 1220 CG1 VAL B 18 -16.531 3.729 14.938 1.00 98.81 C +ATOM 1221 CG2 VAL B 18 -18.359 5.223 14.094 1.00 98.81 C +ATOM 1222 N LYS B 19 -19.297 2.576 12.461 1.00 98.81 N +ATOM 1223 CA LYS B 19 -19.031 2.141 11.094 1.00 98.81 C +ATOM 1224 C LYS B 19 -18.828 3.336 10.164 1.00 98.81 C +ATOM 1225 CB LYS B 19 -20.188 1.271 10.578 1.00 98.81 C +ATOM 1226 O LYS B 19 -19.688 4.211 10.070 1.00 98.81 O +ATOM 1227 CG LYS B 19 -19.891 0.564 9.266 1.00 98.81 C +ATOM 1228 CD LYS B 19 -21.016 -0.368 8.859 1.00 98.81 C +ATOM 1229 CE LYS B 19 -20.688 -1.151 7.602 1.00 98.81 C +ATOM 1230 NZ LYS B 19 -21.797 -2.070 7.203 1.00 98.81 N +ATOM 1231 N VAL B 20 -17.719 3.393 9.555 1.00 98.88 N +ATOM 1232 CA VAL B 20 -17.359 4.469 8.633 1.00 98.88 C +ATOM 1233 C VAL B 20 -17.312 3.934 7.207 1.00 98.88 C +ATOM 1234 CB VAL B 20 -16.000 5.109 9.008 1.00 98.88 C +ATOM 1235 O VAL B 20 -16.750 2.863 6.953 1.00 98.88 O +ATOM 1236 CG1 VAL B 20 -15.680 6.270 8.070 1.00 98.88 C +ATOM 1237 CG2 VAL B 20 -16.016 5.578 10.461 1.00 98.88 C +ATOM 1238 N SER B 21 -17.906 4.602 6.246 1.00 98.94 N +ATOM 1239 CA SER B 21 -17.891 4.203 4.844 1.00 98.94 C +ATOM 1240 C SER B 21 -16.969 5.094 4.023 1.00 98.94 C +ATOM 1241 CB SER B 21 -19.312 4.250 4.262 1.00 98.94 C +ATOM 1242 O SER B 21 -16.688 6.230 4.410 1.00 98.94 O +ATOM 1243 OG SER B 21 -19.797 5.578 4.242 1.00 98.94 O +ATOM 1244 N CYS B 22 -16.469 4.582 2.982 1.00 98.94 N +ATOM 1245 CA CYS B 22 -15.609 5.242 2.010 1.00 98.94 C +ATOM 1246 C CYS B 22 -16.016 4.879 0.587 1.00 98.94 C +ATOM 1247 CB CYS B 22 -14.148 4.871 2.246 1.00 98.94 C +ATOM 1248 O CYS B 22 -15.750 3.766 0.127 1.00 98.94 O +ATOM 1249 SG CYS B 22 -12.992 5.781 1.207 1.00 98.94 S +ATOM 1250 N LYS B 23 -16.656 5.777 -0.084 1.00 98.88 N +ATOM 1251 CA LYS B 23 -17.109 5.539 -1.450 1.00 98.88 C +ATOM 1252 C LYS B 23 -16.062 5.977 -2.467 1.00 98.88 C +ATOM 1253 CB LYS B 23 -18.438 6.270 -1.712 1.00 98.88 C +ATOM 1254 O LYS B 23 -15.617 7.125 -2.449 1.00 98.88 O +ATOM 1255 CG LYS B 23 -19.062 5.957 -3.064 1.00 98.88 C +ATOM 1256 CD LYS B 23 -20.469 6.520 -3.172 1.00 98.88 C +ATOM 1257 CE LYS B 23 -21.125 6.129 -4.488 1.00 98.88 C +ATOM 1258 NZ LYS B 23 -22.578 6.457 -4.492 1.00 98.88 N +ATOM 1259 N ALA B 24 -15.711 5.035 -3.256 1.00 98.75 N +ATOM 1260 CA ALA B 24 -14.672 5.273 -4.254 1.00 98.75 C +ATOM 1261 C ALA B 24 -15.273 5.555 -5.625 1.00 98.75 C +ATOM 1262 CB ALA B 24 -13.719 4.078 -4.328 1.00 98.75 C +ATOM 1263 O ALA B 24 -16.281 4.949 -6.000 1.00 98.75 O +ATOM 1264 N SER B 25 -14.664 6.473 -6.359 1.00 98.56 N +ATOM 1265 CA SER B 25 -15.070 6.746 -7.734 1.00 98.56 C +ATOM 1266 C SER B 25 -13.883 7.199 -8.578 1.00 98.56 C +ATOM 1267 CB SER B 25 -16.172 7.816 -7.770 1.00 98.56 C +ATOM 1268 O SER B 25 -12.852 7.605 -8.047 1.00 98.56 O +ATOM 1269 OG SER B 25 -15.703 9.023 -7.191 1.00 98.56 O +ATOM 1270 N GLY B 26 -14.000 7.031 -9.883 1.00 97.88 N +ATOM 1271 CA GLY B 26 -13.008 7.531 -10.820 1.00 97.88 C +ATOM 1272 C GLY B 26 -11.930 6.520 -11.141 1.00 97.88 C +ATOM 1273 O GLY B 26 -10.930 6.852 -11.781 1.00 97.88 O +ATOM 1274 N TYR B 27 -12.047 5.258 -10.688 1.00 95.00 N +ATOM 1275 CA TYR B 27 -11.102 4.184 -10.984 1.00 95.00 C +ATOM 1276 C TYR B 27 -11.742 2.818 -10.781 1.00 95.00 C +ATOM 1277 CB TYR B 27 -9.852 4.309 -10.102 1.00 95.00 C +ATOM 1278 O TYR B 27 -12.875 2.725 -10.297 1.00 95.00 O +ATOM 1279 CG TYR B 27 -10.125 4.094 -8.633 1.00 95.00 C +ATOM 1280 CD1 TYR B 27 -10.547 5.145 -7.820 1.00 95.00 C +ATOM 1281 CD2 TYR B 27 -9.961 2.840 -8.055 1.00 95.00 C +ATOM 1282 CE1 TYR B 27 -10.797 4.949 -6.465 1.00 95.00 C +ATOM 1283 CE2 TYR B 27 -10.211 2.635 -6.699 1.00 95.00 C +ATOM 1284 OH TYR B 27 -10.875 3.496 -4.574 1.00 95.00 O +ATOM 1285 CZ TYR B 27 -10.625 3.693 -5.914 1.00 95.00 C +ATOM 1286 N THR B 28 -11.086 1.753 -11.219 1.00 93.12 N +ATOM 1287 CA THR B 28 -11.570 0.396 -11.000 1.00 93.12 C +ATOM 1288 C THR B 28 -11.328 -0.039 -9.555 1.00 93.12 C +ATOM 1289 CB THR B 28 -10.906 -0.603 -11.961 1.00 93.12 C +ATOM 1290 O THR B 28 -10.188 -0.304 -9.172 1.00 93.12 O +ATOM 1291 CG2 THR B 28 -11.469 -2.008 -11.773 1.00 93.12 C +ATOM 1292 OG1 THR B 28 -11.133 -0.181 -13.312 1.00 93.12 O +ATOM 1293 N PHE B 29 -12.383 -0.229 -8.820 1.00 95.56 N +ATOM 1294 CA PHE B 29 -12.367 -0.410 -7.371 1.00 95.56 C +ATOM 1295 C PHE B 29 -11.531 -1.621 -6.984 1.00 95.56 C +ATOM 1296 CB PHE B 29 -13.797 -0.569 -6.840 1.00 95.56 C +ATOM 1297 O PHE B 29 -10.758 -1.565 -6.023 1.00 95.56 O +ATOM 1298 CG PHE B 29 -13.883 -0.669 -5.340 1.00 95.56 C +ATOM 1299 CD1 PHE B 29 -14.422 -1.797 -4.734 1.00 95.56 C +ATOM 1300 CD2 PHE B 29 -13.422 0.366 -4.539 1.00 95.56 C +ATOM 1301 CE1 PHE B 29 -14.500 -1.892 -3.346 1.00 95.56 C +ATOM 1302 CE2 PHE B 29 -13.492 0.278 -3.150 1.00 95.56 C +ATOM 1303 CZ PHE B 29 -14.031 -0.851 -2.557 1.00 95.56 C +ATOM 1304 N THR B 30 -11.516 -2.648 -7.840 1.00 91.62 N +ATOM 1305 CA THR B 30 -10.891 -3.920 -7.488 1.00 91.62 C +ATOM 1306 C THR B 30 -9.414 -3.922 -7.871 1.00 91.62 C +ATOM 1307 CB THR B 30 -11.609 -5.102 -8.172 1.00 91.62 C +ATOM 1308 O THR B 30 -8.688 -4.867 -7.555 1.00 91.62 O +ATOM 1309 CG2 THR B 30 -13.008 -5.301 -7.609 1.00 91.62 C +ATOM 1310 OG1 THR B 30 -11.703 -4.840 -9.578 1.00 91.62 O +ATOM 1311 N ASN B 31 -8.945 -2.840 -8.445 1.00 88.75 N +ATOM 1312 CA ASN B 31 -7.543 -2.758 -8.836 1.00 88.75 C +ATOM 1313 C ASN B 31 -6.699 -2.059 -7.777 1.00 88.75 C +ATOM 1314 CB ASN B 31 -7.406 -2.037 -10.180 1.00 88.75 C +ATOM 1315 O ASN B 31 -5.520 -1.771 -8.000 1.00 88.75 O +ATOM 1316 CG ASN B 31 -7.797 -2.910 -11.359 1.00 88.75 C +ATOM 1317 ND2 ASN B 31 -7.602 -2.400 -12.570 1.00 88.75 N +ATOM 1318 OD1 ASN B 31 -8.273 -4.035 -11.180 1.00 88.75 O +ATOM 1319 N TYR B 32 -7.320 -1.753 -6.660 1.00 94.25 N +ATOM 1320 CA TYR B 32 -6.633 -1.042 -5.586 1.00 94.25 C +ATOM 1321 C TYR B 32 -7.012 -1.612 -4.223 1.00 94.25 C +ATOM 1322 CB TYR B 32 -6.961 0.453 -5.637 1.00 94.25 C +ATOM 1323 O TYR B 32 -8.133 -2.088 -4.031 1.00 94.25 O +ATOM 1324 CG TYR B 32 -6.441 1.147 -6.871 1.00 94.25 C +ATOM 1325 CD1 TYR B 32 -5.262 1.888 -6.836 1.00 94.25 C +ATOM 1326 CD2 TYR B 32 -7.129 1.066 -8.078 1.00 94.25 C +ATOM 1327 CE1 TYR B 32 -4.781 2.531 -7.973 1.00 94.25 C +ATOM 1328 CE2 TYR B 32 -6.660 1.706 -9.219 1.00 94.25 C +ATOM 1329 OH TYR B 32 -5.016 3.070 -10.281 1.00 94.25 O +ATOM 1330 CZ TYR B 32 -5.484 2.434 -9.156 1.00 94.25 C +ATOM 1331 N TYR B 33 -6.016 -1.622 -3.375 1.00 96.06 N +ATOM 1332 CA TYR B 33 -6.309 -1.928 -1.979 1.00 96.06 C +ATOM 1333 C TYR B 33 -6.887 -0.713 -1.264 1.00 96.06 C +ATOM 1334 CB TYR B 33 -5.043 -2.404 -1.259 1.00 96.06 C +ATOM 1335 O TYR B 33 -6.660 0.426 -1.681 1.00 96.06 O +ATOM 1336 CG TYR B 33 -4.410 -3.623 -1.887 1.00 96.06 C +ATOM 1337 CD1 TYR B 33 -5.188 -4.699 -2.305 1.00 96.06 C +ATOM 1338 CD2 TYR B 33 -3.031 -3.701 -2.061 1.00 96.06 C +ATOM 1339 CE1 TYR B 33 -4.609 -5.824 -2.881 1.00 96.06 C +ATOM 1340 CE2 TYR B 33 -2.441 -4.820 -2.637 1.00 96.06 C +ATOM 1341 OH TYR B 33 -2.658 -6.988 -3.613 1.00 96.06 O +ATOM 1342 CZ TYR B 33 -3.236 -5.875 -3.043 1.00 96.06 C +ATOM 1343 N MET B 34 -7.684 -0.995 -0.267 1.00 98.31 N +ATOM 1344 CA MET B 34 -8.188 0.065 0.603 1.00 98.31 C +ATOM 1345 C MET B 34 -7.652 -0.094 2.021 1.00 98.31 C +ATOM 1346 CB MET B 34 -9.719 0.067 0.620 1.00 98.31 C +ATOM 1347 O MET B 34 -7.742 -1.175 2.607 1.00 98.31 O +ATOM 1348 CG MET B 34 -10.320 1.314 1.243 1.00 98.31 C +ATOM 1349 SD MET B 34 -9.984 2.826 0.259 1.00 98.31 S +ATOM 1350 CE MET B 34 -10.961 2.463 -1.228 1.00 98.31 C +ATOM 1351 N TYR B 35 -7.070 0.948 2.510 1.00 98.62 N +ATOM 1352 CA TYR B 35 -6.488 0.944 3.848 1.00 98.62 C +ATOM 1353 C TYR B 35 -7.199 1.942 4.754 1.00 98.62 C +ATOM 1354 CB TYR B 35 -4.992 1.268 3.785 1.00 98.62 C +ATOM 1355 O TYR B 35 -7.922 2.820 4.277 1.00 98.62 O +ATOM 1356 CG TYR B 35 -4.164 0.189 3.129 1.00 98.62 C +ATOM 1357 CD1 TYR B 35 -3.533 -0.792 3.891 1.00 98.62 C +ATOM 1358 CD2 TYR B 35 -4.012 0.149 1.747 1.00 98.62 C +ATOM 1359 CE1 TYR B 35 -2.770 -1.787 3.289 1.00 98.62 C +ATOM 1360 CE2 TYR B 35 -3.250 -0.841 1.136 1.00 98.62 C +ATOM 1361 OH TYR B 35 -1.877 -2.785 1.314 1.00 98.62 O +ATOM 1362 CZ TYR B 35 -2.633 -1.803 1.914 1.00 98.62 C +ATOM 1363 N TRP B 36 -7.078 1.741 6.043 1.00 98.88 N +ATOM 1364 CA TRP B 36 -7.637 2.631 7.059 1.00 98.88 C +ATOM 1365 C TRP B 36 -6.551 3.104 8.023 1.00 98.88 C +ATOM 1366 CB TRP B 36 -8.750 1.927 7.832 1.00 98.88 C +ATOM 1367 O TRP B 36 -5.758 2.301 8.516 1.00 98.88 O +ATOM 1368 CG TRP B 36 -9.953 1.593 7.000 1.00 98.88 C +ATOM 1369 CD1 TRP B 36 -10.156 0.463 6.254 1.00 98.88 C +ATOM 1370 CD2 TRP B 36 -11.125 2.400 6.824 1.00 98.88 C +ATOM 1371 CE2 TRP B 36 -11.992 1.697 5.957 1.00 98.88 C +ATOM 1372 CE3 TRP B 36 -11.523 3.652 7.312 1.00 98.88 C +ATOM 1373 NE1 TRP B 36 -11.375 0.520 5.625 1.00 98.88 N +ATOM 1374 CH2 TRP B 36 -13.594 3.432 6.066 1.00 98.88 C +ATOM 1375 CZ2 TRP B 36 -13.234 2.205 5.574 1.00 98.88 C +ATOM 1376 CZ3 TRP B 36 -12.758 4.156 6.926 1.00 98.88 C +ATOM 1377 N VAL B 37 -6.496 4.371 8.195 1.00 98.88 N +ATOM 1378 CA VAL B 37 -5.527 5.051 9.047 1.00 98.88 C +ATOM 1379 C VAL B 37 -6.258 5.992 10.008 1.00 98.88 C +ATOM 1380 CB VAL B 37 -4.484 5.832 8.219 1.00 98.88 C +ATOM 1381 O VAL B 37 -7.195 6.688 9.609 1.00 98.88 O +ATOM 1382 CG1 VAL B 37 -3.498 6.551 9.141 1.00 98.88 C +ATOM 1383 CG2 VAL B 37 -3.748 4.891 7.270 1.00 98.88 C +ATOM 1384 N ARG B 38 -5.902 6.027 11.211 1.00 98.81 N +ATOM 1385 CA ARG B 38 -6.539 6.977 12.117 1.00 98.81 C +ATOM 1386 C ARG B 38 -5.512 7.934 12.719 1.00 98.81 C +ATOM 1387 CB ARG B 38 -7.281 6.238 13.234 1.00 98.81 C +ATOM 1388 O ARG B 38 -4.312 7.652 12.703 1.00 98.81 O +ATOM 1389 CG ARG B 38 -6.371 5.629 14.289 1.00 98.81 C +ATOM 1390 CD ARG B 38 -7.160 4.973 15.414 1.00 98.81 C +ATOM 1391 NE ARG B 38 -6.289 4.500 16.484 1.00 98.81 N +ATOM 1392 NH1 ARG B 38 -8.008 3.818 17.859 1.00 98.81 N +ATOM 1393 NH2 ARG B 38 -5.828 3.566 18.531 1.00 98.81 N +ATOM 1394 CZ ARG B 38 -6.711 3.963 17.625 1.00 98.81 C +ATOM 1395 N GLN B 39 -6.000 9.039 13.180 1.00 98.75 N +ATOM 1396 CA GLN B 39 -5.188 10.094 13.789 1.00 98.75 C +ATOM 1397 C GLN B 39 -5.910 10.727 14.969 1.00 98.75 C +ATOM 1398 CB GLN B 39 -4.832 11.164 12.758 1.00 98.75 C +ATOM 1399 O GLN B 39 -6.902 11.438 14.789 1.00 98.75 O +ATOM 1400 CG GLN B 39 -3.867 12.219 13.273 1.00 98.75 C +ATOM 1401 CD GLN B 39 -3.371 13.148 12.180 1.00 98.75 C +ATOM 1402 NE2 GLN B 39 -2.078 13.445 12.203 1.00 98.75 N +ATOM 1403 OE1 GLN B 39 -4.145 13.594 11.328 1.00 98.75 O +ATOM 1404 N ALA B 40 -5.406 10.461 16.125 1.00 98.06 N +ATOM 1405 CA ALA B 40 -5.941 11.102 17.312 1.00 98.06 C +ATOM 1406 C ALA B 40 -5.598 12.586 17.344 1.00 98.06 C +ATOM 1407 CB ALA B 40 -5.402 10.414 18.578 1.00 98.06 C +ATOM 1408 O ALA B 40 -4.641 13.023 16.703 1.00 98.06 O +ATOM 1409 N PRO B 41 -6.395 13.312 18.031 1.00 95.94 N +ATOM 1410 CA PRO B 41 -6.125 14.750 18.062 1.00 95.94 C +ATOM 1411 C PRO B 41 -4.695 15.070 18.484 1.00 95.94 C +ATOM 1412 CB PRO B 41 -7.133 15.281 19.078 1.00 95.94 C +ATOM 1413 O PRO B 41 -4.258 14.641 19.562 1.00 95.94 O +ATOM 1414 CG PRO B 41 -8.250 14.281 19.062 1.00 95.94 C +ATOM 1415 CD PRO B 41 -7.664 12.922 18.812 1.00 95.94 C +ATOM 1416 N GLY B 42 -4.020 15.758 17.656 1.00 93.00 N +ATOM 1417 CA GLY B 42 -2.672 16.219 17.953 1.00 93.00 C +ATOM 1418 C GLY B 42 -1.634 15.117 17.891 1.00 93.00 C +ATOM 1419 O GLY B 42 -0.489 15.305 18.297 1.00 93.00 O +ATOM 1420 N GLN B 43 -1.985 13.961 17.484 1.00 96.38 N +ATOM 1421 CA GLN B 43 -1.069 12.828 17.453 1.00 96.38 C +ATOM 1422 C GLN B 43 -0.729 12.445 16.016 1.00 96.38 C +ATOM 1423 CB GLN B 43 -1.668 11.625 18.188 1.00 96.38 C +ATOM 1424 O GLN B 43 -1.168 13.109 15.070 1.00 96.38 O +ATOM 1425 CG GLN B 43 -1.952 11.883 19.656 1.00 96.38 C +ATOM 1426 CD GLN B 43 -0.694 12.156 20.453 1.00 96.38 C +ATOM 1427 NE2 GLN B 43 -0.734 13.188 21.297 1.00 96.38 N +ATOM 1428 OE1 GLN B 43 0.307 11.445 20.328 1.00 96.38 O +ATOM 1429 N GLY B 44 0.139 11.547 15.805 1.00 97.25 N +ATOM 1430 CA GLY B 44 0.555 11.062 14.500 1.00 97.25 C +ATOM 1431 C GLY B 44 -0.446 10.117 13.859 1.00 97.25 C +ATOM 1432 O GLY B 44 -1.568 9.977 14.352 1.00 97.25 O +ATOM 1433 N LEU B 45 -0.049 9.578 12.812 1.00 98.69 N +ATOM 1434 CA LEU B 45 -0.871 8.656 12.031 1.00 98.69 C +ATOM 1435 C LEU B 45 -0.647 7.215 12.477 1.00 98.69 C +ATOM 1436 CB LEU B 45 -0.561 8.797 10.539 1.00 98.69 C +ATOM 1437 O LEU B 45 0.478 6.828 12.805 1.00 98.69 O +ATOM 1438 CG LEU B 45 -0.833 10.164 9.914 1.00 98.69 C +ATOM 1439 CD1 LEU B 45 -0.049 10.320 8.617 1.00 98.69 C +ATOM 1440 CD2 LEU B 45 -2.326 10.352 9.672 1.00 98.69 C +ATOM 1441 N GLU B 46 -1.724 6.492 12.453 1.00 98.38 N +ATOM 1442 CA GLU B 46 -1.671 5.090 12.844 1.00 98.38 C +ATOM 1443 C GLU B 46 -2.451 4.211 11.867 1.00 98.38 C +ATOM 1444 CB GLU B 46 -2.215 4.906 14.266 1.00 98.38 C +ATOM 1445 O GLU B 46 -3.650 4.406 11.672 1.00 98.38 O +ATOM 1446 CG GLU B 46 -2.039 3.500 14.820 1.00 98.38 C +ATOM 1447 CD GLU B 46 -2.574 3.340 16.234 1.00 98.38 C +ATOM 1448 OE1 GLU B 46 -2.045 2.494 16.984 1.00 98.38 O +ATOM 1449 OE2 GLU B 46 -3.533 4.062 16.578 1.00 98.38 O +ATOM 1450 N TRP B 47 -1.763 3.197 11.273 1.00 98.38 N +ATOM 1451 CA TRP B 47 -2.387 2.248 10.359 1.00 98.38 C +ATOM 1452 C TRP B 47 -3.217 1.221 11.117 1.00 98.38 C +ATOM 1453 CB TRP B 47 -1.324 1.541 9.508 1.00 98.38 C +ATOM 1454 O TRP B 47 -2.758 0.659 12.117 1.00 98.38 O +ATOM 1455 CG TRP B 47 -1.862 0.425 8.672 1.00 98.38 C +ATOM 1456 CD1 TRP B 47 -2.574 0.539 7.504 1.00 98.38 C +ATOM 1457 CD2 TRP B 47 -1.736 -0.978 8.922 1.00 98.38 C +ATOM 1458 CE2 TRP B 47 -2.395 -1.655 7.875 1.00 98.38 C +ATOM 1459 CE3 TRP B 47 -1.130 -1.727 9.945 1.00 98.38 C +ATOM 1460 NE1 TRP B 47 -2.896 -0.708 7.023 1.00 98.38 N +ATOM 1461 CH2 TRP B 47 -1.861 -3.758 8.820 1.00 98.38 C +ATOM 1462 CZ2 TRP B 47 -2.463 -3.049 7.812 1.00 98.38 C +ATOM 1463 CZ3 TRP B 47 -1.198 -3.113 9.875 1.00 98.38 C +ATOM 1464 N MET B 48 -4.410 0.968 10.688 1.00 98.50 N +ATOM 1465 CA MET B 48 -5.320 0.059 11.375 1.00 98.50 C +ATOM 1466 C MET B 48 -5.410 -1.276 10.648 1.00 98.50 C +ATOM 1467 CB MET B 48 -6.711 0.684 11.500 1.00 98.50 C +ATOM 1468 O MET B 48 -5.465 -2.332 11.281 1.00 98.50 O +ATOM 1469 CG MET B 48 -6.730 1.986 12.281 1.00 98.50 C +ATOM 1470 SD MET B 48 -8.406 2.725 12.375 1.00 98.50 S +ATOM 1471 CE MET B 48 -9.227 1.529 13.469 1.00 98.50 C +ATOM 1472 N GLY B 49 -5.465 -1.206 9.305 1.00 98.25 N +ATOM 1473 CA GLY B 49 -5.633 -2.393 8.484 1.00 98.25 C +ATOM 1474 C GLY B 49 -5.922 -2.074 7.027 1.00 98.25 C +ATOM 1475 O GLY B 49 -6.039 -0.904 6.656 1.00 98.25 O +ATOM 1476 N GLY B 50 -5.949 -3.102 6.242 1.00 97.88 N +ATOM 1477 CA GLY B 50 -6.250 -2.996 4.824 1.00 97.88 C +ATOM 1478 C GLY B 50 -7.094 -4.145 4.305 1.00 97.88 C +ATOM 1479 O GLY B 50 -7.156 -5.207 4.926 1.00 97.88 O +ATOM 1480 N ILE B 51 -7.750 -3.926 3.148 1.00 97.88 N +ATOM 1481 CA ILE B 51 -8.602 -4.934 2.527 1.00 97.88 C +ATOM 1482 C ILE B 51 -8.375 -4.941 1.018 1.00 97.88 C +ATOM 1483 CB ILE B 51 -10.094 -4.688 2.844 1.00 97.88 C +ATOM 1484 O ILE B 51 -8.219 -3.885 0.403 1.00 97.88 O +ATOM 1485 CG1 ILE B 51 -10.953 -5.832 2.295 1.00 97.88 C +ATOM 1486 CG2 ILE B 51 -10.555 -3.340 2.277 1.00 97.88 C +ATOM 1487 CD1 ILE B 51 -12.367 -5.879 2.867 1.00 97.88 C +ATOM 1488 N ASN B 52 -8.312 -6.105 0.494 1.00 94.94 N +ATOM 1489 CA ASN B 52 -8.320 -6.348 -0.945 1.00 94.94 C +ATOM 1490 C ASN B 52 -9.742 -6.492 -1.482 1.00 94.94 C +ATOM 1491 CB ASN B 52 -7.492 -7.586 -1.286 1.00 94.94 C +ATOM 1492 O ASN B 52 -10.391 -7.516 -1.259 1.00 94.94 O +ATOM 1493 CG ASN B 52 -7.367 -7.812 -2.779 1.00 94.94 C +ATOM 1494 ND2 ASN B 52 -6.375 -8.602 -3.180 1.00 94.94 N +ATOM 1495 OD1 ASN B 52 -8.156 -7.285 -3.568 1.00 94.94 O +ATOM 1496 N PRO B 53 -10.219 -5.492 -2.236 1.00 94.94 N +ATOM 1497 CA PRO B 53 -11.602 -5.562 -2.711 1.00 94.94 C +ATOM 1498 C PRO B 53 -11.828 -6.699 -3.705 1.00 94.94 C +ATOM 1499 CB PRO B 53 -11.812 -4.203 -3.381 1.00 94.94 C +ATOM 1500 O PRO B 53 -12.969 -7.117 -3.922 1.00 94.94 O +ATOM 1501 CG PRO B 53 -10.820 -3.295 -2.729 1.00 94.94 C +ATOM 1502 CD PRO B 53 -9.594 -4.090 -2.402 1.00 94.94 C +ATOM 1503 N SER B 54 -10.812 -7.195 -4.289 1.00 88.38 N +ATOM 1504 CA SER B 54 -10.961 -8.242 -5.289 1.00 88.38 C +ATOM 1505 C SER B 54 -11.320 -9.578 -4.641 1.00 88.38 C +ATOM 1506 CB SER B 54 -9.680 -8.391 -6.105 1.00 88.38 C +ATOM 1507 O SER B 54 -12.070 -10.375 -5.215 1.00 88.38 O +ATOM 1508 OG SER B 54 -9.797 -9.453 -7.039 1.00 88.38 O +ATOM 1509 N ASN B 55 -10.773 -9.859 -3.389 1.00 87.69 N +ATOM 1510 CA ASN B 55 -11.000 -11.172 -2.797 1.00 87.69 C +ATOM 1511 C ASN B 55 -11.438 -11.062 -1.339 1.00 87.69 C +ATOM 1512 CB ASN B 55 -9.742 -12.039 -2.906 1.00 87.69 C +ATOM 1513 O ASN B 55 -11.672 -12.078 -0.679 1.00 87.69 O +ATOM 1514 CG ASN B 55 -8.562 -11.461 -2.143 1.00 87.69 C +ATOM 1515 ND2 ASN B 55 -7.355 -11.844 -2.529 1.00 87.69 N +ATOM 1516 OD1 ASN B 55 -8.742 -10.672 -1.212 1.00 87.69 O +ATOM 1517 N GLY B 56 -11.508 -9.859 -0.777 1.00 93.62 N +ATOM 1518 CA GLY B 56 -11.969 -9.633 0.582 1.00 93.62 C +ATOM 1519 C GLY B 56 -10.906 -9.891 1.631 1.00 93.62 C +ATOM 1520 O GLY B 56 -11.156 -9.727 2.826 1.00 93.62 O +ATOM 1521 N GLY B 57 -9.703 -10.273 1.225 1.00 94.06 N +ATOM 1522 CA GLY B 57 -8.617 -10.523 2.160 1.00 94.06 C +ATOM 1523 C GLY B 57 -8.180 -9.281 2.916 1.00 94.06 C +ATOM 1524 O GLY B 57 -8.156 -8.180 2.354 1.00 94.06 O +ATOM 1525 N THR B 58 -7.883 -9.539 4.211 1.00 96.56 N +ATOM 1526 CA THR B 58 -7.547 -8.406 5.070 1.00 96.56 C +ATOM 1527 C THR B 58 -6.227 -8.656 5.793 1.00 96.56 C +ATOM 1528 CB THR B 58 -8.656 -8.141 6.102 1.00 96.56 C +ATOM 1529 O THR B 58 -5.727 -9.781 5.816 1.00 96.56 O +ATOM 1530 CG2 THR B 58 -9.930 -7.652 5.422 1.00 96.56 C +ATOM 1531 OG1 THR B 58 -8.938 -9.352 6.812 1.00 96.56 O +ATOM 1532 N ASN B 59 -5.637 -7.594 6.238 1.00 95.94 N +ATOM 1533 CA ASN B 59 -4.613 -7.598 7.277 1.00 95.94 C +ATOM 1534 C ASN B 59 -4.824 -6.465 8.281 1.00 95.94 C +ATOM 1535 CB ASN B 59 -3.219 -7.500 6.652 1.00 95.94 C +ATOM 1536 O ASN B 59 -5.605 -5.547 8.023 1.00 95.94 O +ATOM 1537 CG ASN B 59 -3.025 -6.227 5.852 1.00 95.94 C +ATOM 1538 ND2 ASN B 59 -2.016 -6.219 4.988 1.00 95.94 N +ATOM 1539 OD1 ASN B 59 -3.777 -5.262 6.004 1.00 95.94 O +ATOM 1540 N PHE B 60 -4.250 -6.652 9.477 1.00 96.75 N +ATOM 1541 CA PHE B 60 -4.562 -5.719 10.555 1.00 96.75 C +ATOM 1542 C PHE B 60 -3.311 -5.383 11.359 1.00 96.75 C +ATOM 1543 CB PHE B 60 -5.641 -6.297 11.477 1.00 96.75 C +ATOM 1544 O PHE B 60 -2.387 -6.195 11.445 1.00 96.75 O +ATOM 1545 CG PHE B 60 -6.949 -6.562 10.789 1.00 96.75 C +ATOM 1546 CD1 PHE B 60 -7.848 -5.531 10.547 1.00 96.75 C +ATOM 1547 CD2 PHE B 60 -7.281 -7.852 10.383 1.00 96.75 C +ATOM 1548 CE1 PHE B 60 -9.062 -5.777 9.906 1.00 96.75 C +ATOM 1549 CE2 PHE B 60 -8.492 -8.102 9.742 1.00 96.75 C +ATOM 1550 CZ PHE B 60 -9.383 -7.066 9.508 1.00 96.75 C +ATOM 1551 N ASN B 61 -3.361 -4.199 11.883 1.00 97.00 N +ATOM 1552 CA ASN B 61 -2.529 -3.920 13.047 1.00 97.00 C +ATOM 1553 C ASN B 61 -2.986 -4.719 14.266 1.00 97.00 C +ATOM 1554 CB ASN B 61 -2.533 -2.424 13.367 1.00 97.00 C +ATOM 1555 O ASN B 61 -4.160 -4.676 14.641 1.00 97.00 O +ATOM 1556 CG ASN B 61 -1.452 -2.033 14.352 1.00 97.00 C +ATOM 1557 ND2 ASN B 61 -0.911 -0.831 14.195 1.00 97.00 N +ATOM 1558 OD1 ASN B 61 -1.106 -2.805 15.250 1.00 97.00 O +ATOM 1559 N GLU B 62 -2.082 -5.465 14.852 1.00 95.75 N +ATOM 1560 CA GLU B 62 -2.422 -6.344 15.969 1.00 95.75 C +ATOM 1561 C GLU B 62 -3.156 -5.586 17.062 1.00 95.75 C +ATOM 1562 CB GLU B 62 -1.161 -7.004 16.531 1.00 95.75 C +ATOM 1563 O GLU B 62 -4.008 -6.148 17.766 1.00 95.75 O +ATOM 1564 CG GLU B 62 -0.566 -8.078 15.633 1.00 95.75 C +ATOM 1565 CD GLU B 62 -1.500 -9.250 15.406 1.00 95.75 C +ATOM 1566 OE1 GLU B 62 -1.518 -9.805 14.289 1.00 95.75 O +ATOM 1567 OE2 GLU B 62 -2.221 -9.625 16.359 1.00 95.75 O +ATOM 1568 N LYS B 63 -2.844 -4.355 17.172 1.00 93.81 N +ATOM 1569 CA LYS B 63 -3.467 -3.506 18.188 1.00 93.81 C +ATOM 1570 C LYS B 63 -4.984 -3.463 18.000 1.00 93.81 C +ATOM 1571 CB LYS B 63 -2.893 -2.090 18.125 1.00 93.81 C +ATOM 1572 O LYS B 63 -5.719 -3.262 18.969 1.00 93.81 O +ATOM 1573 CG LYS B 63 -3.404 -1.170 19.219 1.00 93.81 C +ATOM 1574 CD LYS B 63 -2.732 0.195 19.172 1.00 93.81 C +ATOM 1575 CE LYS B 63 -3.375 1.177 20.141 1.00 93.81 C +ATOM 1576 NZ LYS B 63 -2.777 2.541 20.031 1.00 93.81 N +ATOM 1577 N PHE B 64 -5.488 -3.674 16.734 1.00 94.94 N +ATOM 1578 CA PHE B 64 -6.902 -3.482 16.438 1.00 94.94 C +ATOM 1579 C PHE B 64 -7.559 -4.805 16.062 1.00 94.94 C +ATOM 1580 CB PHE B 64 -7.086 -2.469 15.305 1.00 94.94 C +ATOM 1581 O PHE B 64 -8.773 -4.867 15.875 1.00 94.94 O +ATOM 1582 CG PHE B 64 -6.520 -1.107 15.609 1.00 94.94 C +ATOM 1583 CD1 PHE B 64 -7.211 -0.219 16.422 1.00 94.94 C +ATOM 1584 CD2 PHE B 64 -5.293 -0.718 15.086 1.00 94.94 C +ATOM 1585 CE1 PHE B 64 -6.691 1.041 16.719 1.00 94.94 C +ATOM 1586 CE2 PHE B 64 -4.766 0.539 15.367 1.00 94.94 C +ATOM 1587 CZ PHE B 64 -5.465 1.417 16.188 1.00 94.94 C +ATOM 1588 N LYS B 65 -6.840 -5.855 15.797 1.00 90.62 N +ATOM 1589 CA LYS B 65 -7.266 -7.102 15.172 1.00 90.62 C +ATOM 1590 C LYS B 65 -8.531 -7.645 15.828 1.00 90.62 C +ATOM 1591 CB LYS B 65 -6.148 -8.148 15.242 1.00 90.62 C +ATOM 1592 O LYS B 65 -9.430 -8.141 15.148 1.00 90.62 O +ATOM 1593 CG LYS B 65 -6.430 -9.406 14.438 1.00 90.62 C +ATOM 1594 CD LYS B 65 -5.238 -10.359 14.453 1.00 90.62 C +ATOM 1595 CE LYS B 65 -5.508 -11.602 13.625 1.00 90.62 C +ATOM 1596 NZ LYS B 65 -4.301 -12.477 13.531 1.00 90.62 N +ATOM 1597 N ASN B 66 -8.836 -7.445 17.094 1.00 94.69 N +ATOM 1598 CA ASN B 66 -10.000 -8.031 17.750 1.00 94.69 C +ATOM 1599 C ASN B 66 -11.180 -7.062 17.781 1.00 94.69 C +ATOM 1600 CB ASN B 66 -9.648 -8.484 19.172 1.00 94.69 C +ATOM 1601 O ASN B 66 -12.289 -7.441 18.141 1.00 94.69 O +ATOM 1602 CG ASN B 66 -8.680 -9.648 19.188 1.00 94.69 C +ATOM 1603 ND2 ASN B 66 -7.859 -9.719 20.234 1.00 94.69 N +ATOM 1604 OD1 ASN B 66 -8.672 -10.484 18.281 1.00 94.69 O +ATOM 1605 N ARG B 67 -10.938 -5.875 17.312 1.00 98.00 N +ATOM 1606 CA ARG B 67 -12.008 -4.891 17.453 1.00 98.00 C +ATOM 1607 C ARG B 67 -12.375 -4.301 16.094 1.00 98.00 C +ATOM 1608 CB ARG B 67 -11.594 -3.771 18.406 1.00 98.00 C +ATOM 1609 O ARG B 67 -13.445 -3.711 15.938 1.00 98.00 O +ATOM 1610 CG ARG B 67 -11.422 -4.227 19.844 1.00 98.00 C +ATOM 1611 CD ARG B 67 -11.312 -3.049 20.812 1.00 98.00 C +ATOM 1612 NE ARG B 67 -10.219 -2.152 20.438 1.00 98.00 N +ATOM 1613 NH1 ARG B 67 -11.469 -0.217 20.625 1.00 98.00 N +ATOM 1614 NH2 ARG B 67 -9.258 -0.111 20.016 1.00 98.00 N +ATOM 1615 CZ ARG B 67 -10.320 -0.829 20.359 1.00 98.00 C +ATOM 1616 N VAL B 68 -11.500 -4.422 15.055 1.00 98.44 N +ATOM 1617 CA VAL B 68 -11.742 -3.775 13.766 1.00 98.44 C +ATOM 1618 C VAL B 68 -12.195 -4.816 12.742 1.00 98.44 C +ATOM 1619 CB VAL B 68 -10.492 -3.035 13.258 1.00 98.44 C +ATOM 1620 O VAL B 68 -11.664 -5.930 12.703 1.00 98.44 O +ATOM 1621 CG1 VAL B 68 -9.398 -4.027 12.852 1.00 98.44 C +ATOM 1622 CG2 VAL B 68 -10.844 -2.125 12.078 1.00 98.44 C +ATOM 1623 N THR B 69 -13.211 -4.520 11.922 1.00 98.56 N +ATOM 1624 CA THR B 69 -13.664 -5.297 10.773 1.00 98.56 C +ATOM 1625 C THR B 69 -13.664 -4.445 9.508 1.00 98.56 C +ATOM 1626 CB THR B 69 -15.070 -5.875 11.000 1.00 98.56 C +ATOM 1627 O THR B 69 -14.195 -3.336 9.500 1.00 98.56 O +ATOM 1628 CG2 THR B 69 -15.516 -6.742 9.828 1.00 98.56 C +ATOM 1629 OG1 THR B 69 -15.070 -6.668 12.195 1.00 98.56 O +ATOM 1630 N LEU B 70 -13.055 -4.918 8.484 1.00 98.75 N +ATOM 1631 CA LEU B 70 -13.039 -4.262 7.180 1.00 98.75 C +ATOM 1632 C LEU B 70 -13.836 -5.062 6.156 1.00 98.75 C +ATOM 1633 CB LEU B 70 -11.594 -4.078 6.691 1.00 98.75 C +ATOM 1634 O LEU B 70 -13.680 -6.281 6.055 1.00 98.75 O +ATOM 1635 CG LEU B 70 -10.633 -3.393 7.660 1.00 98.75 C +ATOM 1636 CD1 LEU B 70 -9.250 -3.270 7.035 1.00 98.75 C +ATOM 1637 CD2 LEU B 70 -11.172 -2.021 8.062 1.00 98.75 C +ATOM 1638 N THR B 71 -14.680 -4.422 5.434 1.00 98.69 N +ATOM 1639 CA THR B 71 -15.477 -5.039 4.379 1.00 98.69 C +ATOM 1640 C THR B 71 -15.555 -4.133 3.154 1.00 98.69 C +ATOM 1641 CB THR B 71 -16.906 -5.359 4.871 1.00 98.69 C +ATOM 1642 O THR B 71 -15.125 -2.977 3.205 1.00 98.69 O +ATOM 1643 CG2 THR B 71 -16.875 -6.363 6.020 1.00 98.69 C +ATOM 1644 OG1 THR B 71 -17.531 -4.152 5.320 1.00 98.69 O +ATOM 1645 N THR B 72 -15.977 -4.703 2.037 1.00 98.38 N +ATOM 1646 CA THR B 72 -16.188 -3.936 0.817 1.00 98.38 C +ATOM 1647 C THR B 72 -17.469 -4.375 0.121 1.00 98.38 C +ATOM 1648 CB THR B 72 -15.000 -4.082 -0.152 1.00 98.38 C +ATOM 1649 O THR B 72 -17.953 -5.496 0.329 1.00 98.38 O +ATOM 1650 CG2 THR B 72 -13.727 -3.498 0.449 1.00 98.38 C +ATOM 1651 OG1 THR B 72 -14.789 -5.469 -0.437 1.00 98.38 O +ATOM 1652 N ASP B 73 -18.094 -3.469 -0.526 1.00 97.81 N +ATOM 1653 CA ASP B 73 -19.188 -3.705 -1.464 1.00 97.81 C +ATOM 1654 C ASP B 73 -18.812 -3.238 -2.869 1.00 97.81 C +ATOM 1655 CB ASP B 73 -20.453 -2.998 -0.995 1.00 97.81 C +ATOM 1656 O ASP B 73 -18.828 -2.041 -3.158 1.00 97.81 O +ATOM 1657 CG ASP B 73 -21.656 -3.301 -1.870 1.00 97.81 C +ATOM 1658 OD1 ASP B 73 -21.500 -3.934 -2.936 1.00 97.81 O +ATOM 1659 OD2 ASP B 73 -22.781 -2.898 -1.493 1.00 97.81 O +ATOM 1660 N SER B 74 -18.531 -4.195 -3.742 1.00 93.12 N +ATOM 1661 CA SER B 74 -18.062 -3.873 -5.082 1.00 93.12 C +ATOM 1662 C SER B 74 -19.172 -3.273 -5.938 1.00 93.12 C +ATOM 1663 CB SER B 74 -17.500 -5.121 -5.762 1.00 93.12 C +ATOM 1664 O SER B 74 -18.906 -2.465 -6.832 1.00 93.12 O +ATOM 1665 OG SER B 74 -16.406 -5.645 -5.031 1.00 93.12 O +ATOM 1666 N SER B 75 -20.406 -3.609 -5.668 1.00 96.00 N +ATOM 1667 CA SER B 75 -21.516 -3.096 -6.457 1.00 96.00 C +ATOM 1668 C SER B 75 -21.672 -1.589 -6.281 1.00 96.00 C +ATOM 1669 CB SER B 75 -22.812 -3.799 -6.066 1.00 96.00 C +ATOM 1670 O SER B 75 -22.047 -0.884 -7.223 1.00 96.00 O +ATOM 1671 OG SER B 75 -23.219 -3.428 -4.758 1.00 96.00 O +ATOM 1672 N THR B 76 -21.250 -1.117 -5.125 1.00 98.12 N +ATOM 1673 CA THR B 76 -21.328 0.316 -4.875 1.00 98.12 C +ATOM 1674 C THR B 76 -19.938 0.936 -4.762 1.00 98.12 C +ATOM 1675 CB THR B 76 -22.141 0.608 -3.590 1.00 98.12 C +ATOM 1676 O THR B 76 -19.812 2.113 -4.422 1.00 98.12 O +ATOM 1677 CG2 THR B 76 -23.578 0.116 -3.715 1.00 98.12 C +ATOM 1678 OG1 THR B 76 -21.516 -0.052 -2.484 1.00 98.12 O +ATOM 1679 N THR B 77 -18.938 0.170 -4.941 1.00 98.44 N +ATOM 1680 CA THR B 77 -17.547 0.604 -4.867 1.00 98.44 C +ATOM 1681 C THR B 77 -17.266 1.306 -3.539 1.00 98.44 C +ATOM 1682 CB THR B 77 -17.188 1.545 -6.031 1.00 98.44 C +ATOM 1683 O THR B 77 -16.750 2.422 -3.520 1.00 98.44 O +ATOM 1684 CG2 THR B 77 -17.281 0.819 -7.371 1.00 98.44 C +ATOM 1685 OG1 THR B 77 -18.109 2.650 -6.039 1.00 98.44 O +ATOM 1686 N THR B 78 -17.625 0.644 -2.479 1.00 98.88 N +ATOM 1687 CA THR B 78 -17.531 1.245 -1.152 1.00 98.88 C +ATOM 1688 C THR B 78 -16.781 0.326 -0.194 1.00 98.88 C +ATOM 1689 CB THR B 78 -18.922 1.557 -0.580 1.00 98.88 C +ATOM 1690 O THR B 78 -16.984 -0.890 -0.203 1.00 98.88 O +ATOM 1691 CG2 THR B 78 -18.828 2.305 0.745 1.00 98.88 C +ATOM 1692 OG1 THR B 78 -19.656 2.363 -1.517 1.00 98.88 O +ATOM 1693 N ALA B 79 -15.906 0.843 0.607 1.00 98.88 N +ATOM 1694 CA ALA B 79 -15.219 0.151 1.696 1.00 98.88 C +ATOM 1695 C ALA B 79 -15.766 0.588 3.053 1.00 98.88 C +ATOM 1696 CB ALA B 79 -13.711 0.404 1.624 1.00 98.88 C +ATOM 1697 O ALA B 79 -16.234 1.721 3.205 1.00 98.88 O +ATOM 1698 N TYR B 80 -15.719 -0.328 3.984 1.00 98.94 N +ATOM 1699 CA TYR B 80 -16.219 -0.050 5.324 1.00 98.94 C +ATOM 1700 C TYR B 80 -15.195 -0.451 6.383 1.00 98.94 C +ATOM 1701 CB TYR B 80 -17.531 -0.786 5.566 1.00 98.94 C +ATOM 1702 O TYR B 80 -14.539 -1.489 6.262 1.00 98.94 O +ATOM 1703 CG TYR B 80 -18.609 -0.453 4.562 1.00 98.94 C +ATOM 1704 CD1 TYR B 80 -19.531 0.569 4.805 1.00 98.94 C +ATOM 1705 CD2 TYR B 80 -18.719 -1.159 3.369 1.00 98.94 C +ATOM 1706 CE1 TYR B 80 -20.516 0.878 3.881 1.00 98.94 C +ATOM 1707 CE2 TYR B 80 -19.703 -0.858 2.438 1.00 98.94 C +ATOM 1708 OH TYR B 80 -21.578 0.462 1.785 1.00 98.94 O +ATOM 1709 CZ TYR B 80 -20.609 0.161 2.703 1.00 98.94 C +ATOM 1710 N MET B 81 -15.109 0.376 7.426 1.00 98.88 N +ATOM 1711 CA MET B 81 -14.383 0.060 8.648 1.00 98.88 C +ATOM 1712 C MET B 81 -15.297 0.113 9.867 1.00 98.88 C +ATOM 1713 CB MET B 81 -13.211 1.024 8.836 1.00 98.88 C +ATOM 1714 O MET B 81 -15.953 1.127 10.109 1.00 98.88 O +ATOM 1715 CG MET B 81 -12.344 0.710 10.047 1.00 98.88 C +ATOM 1716 SD MET B 81 -13.008 1.452 11.594 1.00 98.88 S +ATOM 1717 CE MET B 81 -12.781 3.215 11.219 1.00 98.88 C +ATOM 1718 N GLU B 82 -15.414 -0.959 10.523 1.00 98.81 N +ATOM 1719 CA GLU B 82 -16.188 -1.013 11.766 1.00 98.81 C +ATOM 1720 C GLU B 82 -15.273 -1.229 12.969 1.00 98.81 C +ATOM 1721 CB GLU B 82 -17.234 -2.121 11.695 1.00 98.81 C +ATOM 1722 O GLU B 82 -14.438 -2.135 12.969 1.00 98.81 O +ATOM 1723 CG GLU B 82 -18.156 -2.166 12.906 1.00 98.81 C +ATOM 1724 CD GLU B 82 -19.266 -3.211 12.781 1.00 98.81 C +ATOM 1725 OE1 GLU B 82 -20.156 -3.246 13.648 1.00 98.81 O +ATOM 1726 OE2 GLU B 82 -19.219 -4.000 11.812 1.00 98.81 O +ATOM 1727 N LEU B 83 -15.414 -0.398 13.953 1.00 98.75 N +ATOM 1728 CA LEU B 83 -14.664 -0.491 15.195 1.00 98.75 C +ATOM 1729 C LEU B 83 -15.594 -0.693 16.391 1.00 98.75 C +ATOM 1730 CB LEU B 83 -13.812 0.767 15.406 1.00 98.75 C +ATOM 1731 O LEU B 83 -16.516 0.096 16.594 1.00 98.75 O +ATOM 1732 CG LEU B 83 -12.844 0.743 16.594 1.00 98.75 C +ATOM 1733 CD1 LEU B 83 -11.820 -0.377 16.422 1.00 98.75 C +ATOM 1734 CD2 LEU B 83 -12.148 2.090 16.734 1.00 98.75 C +ATOM 1735 N LYS B 84 -15.359 -1.742 17.109 1.00 98.50 N +ATOM 1736 CA LYS B 84 -16.250 -2.074 18.219 1.00 98.50 C +ATOM 1737 C LYS B 84 -15.594 -1.741 19.547 1.00 98.50 C +ATOM 1738 CB LYS B 84 -16.625 -3.553 18.172 1.00 98.50 C +ATOM 1739 O LYS B 84 -14.422 -1.384 19.609 1.00 98.50 O +ATOM 1740 CG LYS B 84 -15.461 -4.504 18.359 1.00 98.50 C +ATOM 1741 CD LYS B 84 -15.898 -5.957 18.250 1.00 98.50 C +ATOM 1742 CE LYS B 84 -14.727 -6.910 18.469 1.00 98.50 C +ATOM 1743 NZ LYS B 84 -15.156 -8.344 18.375 1.00 98.50 N +ATOM 1744 N SER B 85 -16.391 -1.759 20.625 1.00 98.25 N +ATOM 1745 CA SER B 85 -15.938 -1.548 21.984 1.00 98.25 C +ATOM 1746 C SER B 85 -15.133 -0.255 22.109 1.00 98.25 C +ATOM 1747 CB SER B 85 -15.078 -2.729 22.453 1.00 98.25 C +ATOM 1748 O SER B 85 -14.016 -0.255 22.625 1.00 98.25 O +ATOM 1749 OG SER B 85 -15.828 -3.932 22.422 1.00 98.25 O +ATOM 1750 N LEU B 86 -15.727 0.810 21.719 1.00 98.56 N +ATOM 1751 CA LEU B 86 -15.047 2.102 21.641 1.00 98.56 C +ATOM 1752 C LEU B 86 -14.617 2.568 23.031 1.00 98.56 C +ATOM 1753 CB LEU B 86 -15.969 3.148 21.016 1.00 98.56 C +ATOM 1754 O LEU B 86 -15.344 2.391 24.016 1.00 98.56 O +ATOM 1755 CG LEU B 86 -16.234 2.988 19.516 1.00 98.56 C +ATOM 1756 CD1 LEU B 86 -17.297 3.994 19.047 1.00 98.56 C +ATOM 1757 CD2 LEU B 86 -14.953 3.150 18.719 1.00 98.56 C +ATOM 1758 N GLN B 87 -13.438 3.102 23.078 1.00 98.06 N +ATOM 1759 CA GLN B 87 -12.883 3.768 24.250 1.00 98.06 C +ATOM 1760 C GLN B 87 -12.609 5.242 23.969 1.00 98.06 C +ATOM 1761 CB GLN B 87 -11.602 3.072 24.703 1.00 98.06 C +ATOM 1762 O GLN B 87 -12.633 5.672 22.812 1.00 98.06 O +ATOM 1763 CG GLN B 87 -11.758 1.576 24.938 1.00 98.06 C +ATOM 1764 CD GLN B 87 -10.508 0.930 25.484 1.00 98.06 C +ATOM 1765 NE2 GLN B 87 -10.617 -0.327 25.906 1.00 98.06 N +ATOM 1766 OE1 GLN B 87 -9.445 1.557 25.547 1.00 98.06 O +ATOM 1767 N PHE B 88 -12.336 5.969 25.062 1.00 97.56 N +ATOM 1768 CA PHE B 88 -12.062 7.395 24.906 1.00 97.56 C +ATOM 1769 C PHE B 88 -10.891 7.625 23.969 1.00 97.56 C +ATOM 1770 CB PHE B 88 -11.781 8.039 26.266 1.00 97.56 C +ATOM 1771 O PHE B 88 -10.898 8.562 23.172 1.00 97.56 O +ATOM 1772 CG PHE B 88 -12.992 8.156 27.141 1.00 97.56 C +ATOM 1773 CD1 PHE B 88 -14.023 9.031 26.828 1.00 97.56 C +ATOM 1774 CD2 PHE B 88 -13.109 7.383 28.297 1.00 97.56 C +ATOM 1775 CE1 PHE B 88 -15.148 9.141 27.641 1.00 97.56 C +ATOM 1776 CE2 PHE B 88 -14.234 7.488 29.109 1.00 97.56 C +ATOM 1777 CZ PHE B 88 -15.250 8.367 28.781 1.00 97.56 C +ATOM 1778 N ASP B 89 -9.953 6.680 23.984 1.00 96.94 N +ATOM 1779 CA ASP B 89 -8.734 6.836 23.188 1.00 96.94 C +ATOM 1780 C ASP B 89 -8.977 6.473 21.734 1.00 96.94 C +ATOM 1781 CB ASP B 89 -7.602 5.980 23.766 1.00 96.94 C +ATOM 1782 O ASP B 89 -8.062 6.562 20.906 1.00 96.94 O +ATOM 1783 CG ASP B 89 -7.965 4.508 23.859 1.00 96.94 C +ATOM 1784 OD1 ASP B 89 -9.133 4.148 23.594 1.00 96.94 O +ATOM 1785 OD2 ASP B 89 -7.070 3.697 24.188 1.00 96.94 O +ATOM 1786 N ASP B 90 -10.211 6.156 21.438 1.00 98.44 N +ATOM 1787 CA ASP B 90 -10.562 5.910 20.047 1.00 98.44 C +ATOM 1788 C ASP B 90 -11.047 7.188 19.359 1.00 98.44 C +ATOM 1789 CB ASP B 90 -11.633 4.820 19.938 1.00 98.44 C +ATOM 1790 O ASP B 90 -11.312 7.191 18.156 1.00 98.44 O +ATOM 1791 CG ASP B 90 -11.102 3.434 20.250 1.00 98.44 C +ATOM 1792 OD1 ASP B 90 -9.984 3.096 19.812 1.00 98.44 O +ATOM 1793 OD2 ASP B 90 -11.812 2.668 20.938 1.00 98.44 O +ATOM 1794 N THR B 91 -11.227 8.328 20.094 1.00 98.81 N +ATOM 1795 CA THR B 91 -11.500 9.617 19.484 1.00 98.81 C +ATOM 1796 C THR B 91 -10.391 10.000 18.516 1.00 98.81 C +ATOM 1797 CB THR B 91 -11.648 10.719 20.547 1.00 98.81 C +ATOM 1798 O THR B 91 -9.227 10.141 18.906 1.00 98.81 O +ATOM 1799 CG2 THR B 91 -11.805 12.094 19.906 1.00 98.81 C +ATOM 1800 OG1 THR B 91 -12.805 10.453 21.359 1.00 98.81 O +ATOM 1801 N ALA B 92 -10.773 10.141 17.234 1.00 98.81 N +ATOM 1802 CA ALA B 92 -9.789 10.383 16.188 1.00 98.81 C +ATOM 1803 C ALA B 92 -10.477 10.719 14.867 1.00 98.81 C +ATOM 1804 CB ALA B 92 -8.883 9.164 16.016 1.00 98.81 C +ATOM 1805 O ALA B 92 -11.703 10.695 14.773 1.00 98.81 O +ATOM 1806 N VAL B 93 -9.703 11.180 13.977 1.00 98.88 N +ATOM 1807 CA VAL B 93 -10.125 11.203 12.578 1.00 98.88 C +ATOM 1808 C VAL B 93 -9.703 9.906 11.898 1.00 98.88 C +ATOM 1809 CB VAL B 93 -9.531 12.414 11.828 1.00 98.88 C +ATOM 1810 O VAL B 93 -8.555 9.469 12.031 1.00 98.88 O +ATOM 1811 CG1 VAL B 93 -10.102 12.508 10.414 1.00 98.88 C +ATOM 1812 CG2 VAL B 93 -9.789 13.703 12.602 1.00 98.88 C +ATOM 1813 N TYR B 94 -10.617 9.250 11.211 1.00 98.94 N +ATOM 1814 CA TYR B 94 -10.367 8.008 10.484 1.00 98.94 C +ATOM 1815 C TYR B 94 -10.344 8.258 8.977 1.00 98.94 C +ATOM 1816 CB TYR B 94 -11.430 6.961 10.828 1.00 98.94 C +ATOM 1817 O TYR B 94 -11.297 8.812 8.422 1.00 98.94 O +ATOM 1818 CG TYR B 94 -11.398 6.512 12.266 1.00 98.94 C +ATOM 1819 CD1 TYR B 94 -10.844 5.285 12.625 1.00 98.94 C +ATOM 1820 CD2 TYR B 94 -11.930 7.316 13.273 1.00 98.94 C +ATOM 1821 CE1 TYR B 94 -10.820 4.871 13.953 1.00 98.94 C +ATOM 1822 CE2 TYR B 94 -11.906 6.910 14.602 1.00 98.94 C +ATOM 1823 OH TYR B 94 -11.328 5.281 16.250 1.00 98.94 O +ATOM 1824 CZ TYR B 94 -11.352 5.688 14.930 1.00 98.94 C +ATOM 1825 N TYR B 95 -9.266 7.863 8.359 1.00 98.94 N +ATOM 1826 CA TYR B 95 -9.094 8.039 6.922 1.00 98.94 C +ATOM 1827 C TYR B 95 -9.109 6.699 6.199 1.00 98.94 C +ATOM 1828 CB TYR B 95 -7.781 8.773 6.621 1.00 98.94 C +ATOM 1829 O TYR B 95 -8.516 5.723 6.672 1.00 98.94 O +ATOM 1830 CG TYR B 95 -7.688 10.141 7.266 1.00 98.94 C +ATOM 1831 CD1 TYR B 95 -8.219 11.258 6.641 1.00 98.94 C +ATOM 1832 CD2 TYR B 95 -7.070 10.305 8.500 1.00 98.94 C +ATOM 1833 CE1 TYR B 95 -8.141 12.523 7.227 1.00 98.94 C +ATOM 1834 CE2 TYR B 95 -6.980 11.555 9.094 1.00 98.94 C +ATOM 1835 OH TYR B 95 -7.430 13.898 9.039 1.00 98.94 O +ATOM 1836 CZ TYR B 95 -7.516 12.656 8.453 1.00 98.94 C +ATOM 1837 N CYS B 96 -9.867 6.625 5.098 1.00 98.94 N +ATOM 1838 CA CYS B 96 -9.562 5.598 4.113 1.00 98.94 C +ATOM 1839 C CYS B 96 -8.516 6.086 3.121 1.00 98.94 C +ATOM 1840 CB CYS B 96 -10.828 5.176 3.365 1.00 98.94 C +ATOM 1841 O CYS B 96 -8.422 7.285 2.854 1.00 98.94 O +ATOM 1842 SG CYS B 96 -11.531 6.480 2.332 1.00 98.94 S +ATOM 1843 N ALA B 97 -7.680 5.199 2.627 1.00 98.81 N +ATOM 1844 CA ALA B 97 -6.609 5.531 1.692 1.00 98.81 C +ATOM 1845 C ALA B 97 -6.402 4.418 0.671 1.00 98.81 C +ATOM 1846 CB ALA B 97 -5.309 5.805 2.445 1.00 98.81 C +ATOM 1847 O ALA B 97 -6.465 3.234 1.014 1.00 98.81 O +ATOM 1848 N ARG B 98 -6.121 4.789 -0.536 1.00 98.25 N +ATOM 1849 CA ARG B 98 -6.000 3.857 -1.653 1.00 98.25 C +ATOM 1850 C ARG B 98 -4.535 3.537 -1.940 1.00 98.25 C +ATOM 1851 CB ARG B 98 -6.668 4.430 -2.906 1.00 98.25 C +ATOM 1852 O ARG B 98 -3.668 4.398 -1.804 1.00 98.25 O +ATOM 1853 CG ARG B 98 -6.688 3.469 -4.086 1.00 98.25 C +ATOM 1854 CD ARG B 98 -7.160 4.152 -5.359 1.00 98.25 C +ATOM 1855 NE ARG B 98 -6.109 4.969 -5.957 1.00 98.25 N +ATOM 1856 NH1 ARG B 98 -7.336 5.547 -7.828 1.00 98.25 N +ATOM 1857 NH2 ARG B 98 -5.195 6.328 -7.566 1.00 98.25 N +ATOM 1858 CZ ARG B 98 -6.215 5.613 -7.117 1.00 98.25 C +ATOM 1859 N ARG B 99 -4.246 2.350 -2.213 1.00 95.31 N +ATOM 1860 CA ARG B 99 -2.924 1.930 -2.666 1.00 95.31 C +ATOM 1861 C ARG B 99 -3.027 0.982 -3.857 1.00 95.31 C +ATOM 1862 CB ARG B 99 -2.152 1.258 -1.527 1.00 95.31 C +ATOM 1863 O ARG B 99 -3.834 0.050 -3.846 1.00 95.31 O +ATOM 1864 CG ARG B 99 -0.687 1.006 -1.841 1.00 95.31 C +ATOM 1865 CD ARG B 99 0.071 0.498 -0.622 1.00 95.31 C +ATOM 1866 NE ARG B 99 1.492 0.319 -0.907 1.00 95.31 N +ATOM 1867 NH1 ARG B 99 2.033 -0.433 1.210 1.00 95.31 N +ATOM 1868 NH2 ARG B 99 3.658 -0.244 -0.395 1.00 95.31 N +ATOM 1869 CZ ARG B 99 2.391 -0.119 -0.030 1.00 95.31 C +ATOM 1870 N ASP B 100 -2.240 1.235 -4.883 1.00 90.50 N +ATOM 1871 CA ASP B 100 -2.207 0.385 -6.066 1.00 90.50 C +ATOM 1872 C ASP B 100 -1.657 -1.000 -5.734 1.00 90.50 C +ATOM 1873 CB ASP B 100 -1.366 1.033 -7.168 1.00 90.50 C +ATOM 1874 O ASP B 100 -0.648 -1.123 -5.039 1.00 90.50 O +ATOM 1875 CG ASP B 100 -1.595 0.410 -8.531 1.00 90.50 C +ATOM 1876 OD1 ASP B 100 -1.760 -0.826 -8.617 1.00 90.50 O +ATOM 1877 OD2 ASP B 100 -1.606 1.160 -9.531 1.00 90.50 O +ATOM 1878 N TYR B 101 -2.307 -2.033 -6.211 1.00 88.06 N +ATOM 1879 CA TYR B 101 -1.881 -3.383 -5.863 1.00 88.06 C +ATOM 1880 C TYR B 101 -0.688 -3.814 -6.707 1.00 88.06 C +ATOM 1881 CB TYR B 101 -3.035 -4.375 -6.043 1.00 88.06 C +ATOM 1882 O TYR B 101 -0.006 -4.789 -6.379 1.00 88.06 O +ATOM 1883 CG TYR B 101 -3.246 -4.805 -7.473 1.00 88.06 C +ATOM 1884 CD1 TYR B 101 -4.348 -4.359 -8.203 1.00 88.06 C +ATOM 1885 CD2 TYR B 101 -2.346 -5.660 -8.102 1.00 88.06 C +ATOM 1886 CE1 TYR B 101 -4.547 -4.758 -9.523 1.00 88.06 C +ATOM 1887 CE2 TYR B 101 -2.533 -6.062 -9.422 1.00 88.06 C +ATOM 1888 OH TYR B 101 -3.828 -6.004 -11.422 1.00 88.06 O +ATOM 1889 CZ TYR B 101 -3.635 -5.605 -10.117 1.00 88.06 C +ATOM 1890 N ARG B 102 -0.449 -3.201 -7.902 1.00 83.94 N +ATOM 1891 CA ARG B 102 0.581 -3.629 -8.844 1.00 83.94 C +ATOM 1892 C ARG B 102 1.975 -3.305 -8.320 1.00 83.94 C +ATOM 1893 CB ARG B 102 0.371 -2.965 -10.211 1.00 83.94 C +ATOM 1894 O ARG B 102 2.910 -4.086 -8.500 1.00 83.94 O +ATOM 1895 CG ARG B 102 -0.876 -3.438 -10.938 1.00 83.94 C +ATOM 1896 CD ARG B 102 -1.129 -2.631 -12.203 1.00 83.94 C +ATOM 1897 NE ARG B 102 -1.505 -1.254 -11.898 1.00 83.94 N +ATOM 1898 NH1 ARG B 102 -1.682 -0.596 -14.109 1.00 83.94 N +ATOM 1899 NH2 ARG B 102 -2.094 0.903 -12.422 1.00 83.94 N +ATOM 1900 CZ ARG B 102 -1.760 -0.319 -12.812 1.00 83.94 C +ATOM 1901 N PHE B 103 2.105 -2.141 -7.695 1.00 79.50 N +ATOM 1902 CA PHE B 103 3.377 -1.706 -7.133 1.00 79.50 C +ATOM 1903 C PHE B 103 3.152 -0.832 -5.902 1.00 79.50 C +ATOM 1904 CB PHE B 103 4.199 -0.944 -8.180 1.00 79.50 C +ATOM 1905 O PHE B 103 2.150 -0.120 -5.816 1.00 79.50 O +ATOM 1906 CG PHE B 103 5.656 -0.824 -7.832 1.00 79.50 C +ATOM 1907 CD1 PHE B 103 6.184 0.384 -7.391 1.00 79.50 C +ATOM 1908 CD2 PHE B 103 6.504 -1.919 -7.949 1.00 79.50 C +ATOM 1909 CE1 PHE B 103 7.535 0.498 -7.070 1.00 79.50 C +ATOM 1910 CE2 PHE B 103 7.855 -1.813 -7.633 1.00 79.50 C +ATOM 1911 CZ PHE B 103 8.367 -0.604 -7.191 1.00 79.50 C +ATOM 1912 N ASP B 104 3.949 -1.043 -4.926 1.00 82.12 N +ATOM 1913 CA ASP B 104 3.799 -0.298 -3.682 1.00 82.12 C +ATOM 1914 C ASP B 104 4.227 1.157 -3.857 1.00 82.12 C +ATOM 1915 CB ASP B 104 4.609 -0.953 -2.562 1.00 82.12 C +ATOM 1916 O ASP B 104 5.348 1.527 -3.508 1.00 82.12 O +ATOM 1917 CG ASP B 104 4.336 -0.347 -1.196 1.00 82.12 C +ATOM 1918 OD1 ASP B 104 3.443 0.521 -1.083 1.00 82.12 O +ATOM 1919 OD2 ASP B 104 5.020 -0.740 -0.226 1.00 82.12 O +ATOM 1920 N MET B 105 3.357 2.004 -4.355 1.00 84.19 N +ATOM 1921 CA MET B 105 3.662 3.412 -4.590 1.00 84.19 C +ATOM 1922 C MET B 105 3.156 4.281 -3.445 1.00 84.19 C +ATOM 1923 CB MET B 105 3.051 3.881 -5.914 1.00 84.19 C +ATOM 1924 O MET B 105 3.018 5.496 -3.594 1.00 84.19 O +ATOM 1925 CG MET B 105 3.609 3.168 -7.133 1.00 84.19 C +ATOM 1926 SD MET B 105 2.992 3.883 -8.711 1.00 84.19 S +ATOM 1927 CE MET B 105 3.498 2.584 -9.867 1.00 84.19 C +ATOM 1928 N GLY B 106 2.830 3.658 -2.279 1.00 93.69 N +ATOM 1929 CA GLY B 106 2.311 4.426 -1.159 1.00 93.69 C +ATOM 1930 C GLY B 106 0.814 4.664 -1.239 1.00 93.69 C +ATOM 1931 O GLY B 106 0.155 4.191 -2.168 1.00 93.69 O +ATOM 1932 N PHE B 107 0.271 5.359 -0.202 1.00 97.94 N +ATOM 1933 CA PHE B 107 -1.124 5.781 -0.199 1.00 97.94 C +ATOM 1934 C PHE B 107 -1.315 7.016 -1.070 1.00 97.94 C +ATOM 1935 CB PHE B 107 -1.598 6.066 1.229 1.00 97.94 C +ATOM 1936 O PHE B 107 -1.081 8.141 -0.623 1.00 97.94 O +ATOM 1937 CG PHE B 107 -1.354 4.934 2.189 1.00 97.94 C +ATOM 1938 CD1 PHE B 107 -1.940 3.691 1.980 1.00 97.94 C +ATOM 1939 CD2 PHE B 107 -0.538 5.109 3.299 1.00 97.94 C +ATOM 1940 CE1 PHE B 107 -1.718 2.641 2.867 1.00 97.94 C +ATOM 1941 CE2 PHE B 107 -0.310 4.066 4.188 1.00 97.94 C +ATOM 1942 CZ PHE B 107 -0.901 2.832 3.971 1.00 97.94 C +ATOM 1943 N ASP B 108 -1.872 6.824 -2.285 1.00 97.06 N +ATOM 1944 CA ASP B 108 -1.844 7.910 -3.260 1.00 97.06 C +ATOM 1945 C ASP B 108 -3.090 8.789 -3.141 1.00 97.06 C +ATOM 1946 CB ASP B 108 -1.725 7.355 -4.680 1.00 97.06 C +ATOM 1947 O ASP B 108 -3.043 9.984 -3.434 1.00 97.06 O +ATOM 1948 CG ASP B 108 -2.795 6.328 -5.008 1.00 97.06 C +ATOM 1949 OD1 ASP B 108 -3.533 5.906 -4.094 1.00 97.06 O +ATOM 1950 OD2 ASP B 108 -2.900 5.938 -6.191 1.00 97.06 O +ATOM 1951 N TYR B 109 -4.250 8.203 -2.730 1.00 98.06 N +ATOM 1952 CA TYR B 109 -5.457 8.984 -2.469 1.00 98.06 C +ATOM 1953 C TYR B 109 -6.004 8.688 -1.078 1.00 98.06 C +ATOM 1954 CB TYR B 109 -6.527 8.688 -3.525 1.00 98.06 C +ATOM 1955 O TYR B 109 -5.969 7.543 -0.618 1.00 98.06 O +ATOM 1956 CG TYR B 109 -6.238 9.312 -4.867 1.00 98.06 C +ATOM 1957 CD1 TYR B 109 -6.680 10.602 -5.172 1.00 98.06 C +ATOM 1958 CD2 TYR B 109 -5.527 8.617 -5.840 1.00 98.06 C +ATOM 1959 CE1 TYR B 109 -6.422 11.180 -6.406 1.00 98.06 C +ATOM 1960 CE2 TYR B 109 -5.262 9.188 -7.082 1.00 98.06 C +ATOM 1961 OH TYR B 109 -5.453 11.031 -8.586 1.00 98.06 O +ATOM 1962 CZ TYR B 109 -5.711 10.461 -7.355 1.00 98.06 C +ATOM 1963 N TRP B 110 -6.496 9.727 -0.499 1.00 98.81 N +ATOM 1964 CA TRP B 110 -7.066 9.641 0.841 1.00 98.81 C +ATOM 1965 C TRP B 110 -8.500 10.172 0.857 1.00 98.81 C +ATOM 1966 CB TRP B 110 -6.211 10.422 1.844 1.00 98.81 C +ATOM 1967 O TRP B 110 -8.828 11.109 0.129 1.00 98.81 O +ATOM 1968 CG TRP B 110 -4.828 9.867 2.021 1.00 98.81 C +ATOM 1969 CD1 TRP B 110 -3.826 9.836 1.091 1.00 98.81 C +ATOM 1970 CD2 TRP B 110 -4.297 9.258 3.201 1.00 98.81 C +ATOM 1971 CE2 TRP B 110 -2.965 8.883 2.916 1.00 98.81 C +ATOM 1972 CE3 TRP B 110 -4.816 8.992 4.477 1.00 98.81 C +ATOM 1973 NE1 TRP B 110 -2.703 9.242 1.623 1.00 98.81 N +ATOM 1974 CH2 TRP B 110 -2.682 8.008 5.098 1.00 98.81 C +ATOM 1975 CZ2 TRP B 110 -2.148 8.250 3.857 1.00 98.81 C +ATOM 1976 CZ3 TRP B 110 -4.004 8.367 5.410 1.00 98.81 C +ATOM 1977 N GLY B 111 -9.344 9.602 1.658 1.00 98.88 N +ATOM 1978 CA GLY B 111 -10.586 10.266 2.014 1.00 98.88 C +ATOM 1979 C GLY B 111 -10.383 11.516 2.840 1.00 98.88 C +ATOM 1980 O GLY B 111 -9.281 11.758 3.350 1.00 98.88 O +ATOM 1981 N GLN B 112 -11.500 12.266 2.955 1.00 98.81 N +ATOM 1982 CA GLN B 112 -11.367 13.539 3.670 1.00 98.81 C +ATOM 1983 C GLN B 112 -11.305 13.312 5.180 1.00 98.81 C +ATOM 1984 CB GLN B 112 -12.531 14.469 3.326 1.00 98.81 C +ATOM 1985 O GLN B 112 -10.953 14.227 5.930 1.00 98.81 O +ATOM 1986 CG GLN B 112 -13.867 14.031 3.928 1.00 98.81 C +ATOM 1987 CD GLN B 112 -14.547 12.945 3.119 1.00 98.81 C +ATOM 1988 NE2 GLN B 112 -15.867 12.859 3.244 1.00 98.81 N +ATOM 1989 OE1 GLN B 112 -13.898 12.195 2.387 1.00 98.81 O +ATOM 1990 N GLY B 113 -11.594 12.141 5.633 1.00 98.81 N +ATOM 1991 CA GLY B 113 -11.586 11.805 7.047 1.00 98.81 C +ATOM 1992 C GLY B 113 -12.961 11.836 7.676 1.00 98.81 C +ATOM 1993 O GLY B 113 -13.812 12.633 7.281 1.00 98.81 O +ATOM 1994 N THR B 114 -13.227 10.953 8.570 1.00 98.88 N +ATOM 1995 CA THR B 114 -14.406 10.930 9.422 1.00 98.88 C +ATOM 1996 C THR B 114 -14.023 11.109 10.891 1.00 98.88 C +ATOM 1997 CB THR B 114 -15.188 9.609 9.258 1.00 98.88 C +ATOM 1998 O THR B 114 -13.320 10.266 11.461 1.00 98.88 O +ATOM 1999 CG2 THR B 114 -16.406 9.570 10.172 1.00 98.88 C +ATOM 2000 OG1 THR B 114 -15.625 9.492 7.895 1.00 98.88 O +ATOM 2001 N THR B 115 -14.523 12.172 11.484 1.00 98.81 N +ATOM 2002 CA THR B 115 -14.250 12.414 12.898 1.00 98.81 C +ATOM 2003 C THR B 115 -15.172 11.578 13.781 1.00 98.81 C +ATOM 2004 CB THR B 115 -14.414 13.906 13.250 1.00 98.81 C +ATOM 2005 O THR B 115 -16.391 11.633 13.633 1.00 98.81 O +ATOM 2006 CG2 THR B 115 -14.070 14.164 14.719 1.00 98.81 C +ATOM 2007 OG1 THR B 115 -13.547 14.688 12.422 1.00 98.81 O +ATOM 2008 N VAL B 116 -14.570 10.797 14.609 1.00 98.88 N +ATOM 2009 CA VAL B 116 -15.297 10.023 15.609 1.00 98.88 C +ATOM 2010 C VAL B 116 -14.945 10.531 17.016 1.00 98.88 C +ATOM 2011 CB VAL B 116 -15.000 8.516 15.500 1.00 98.88 C +ATOM 2012 O VAL B 116 -13.773 10.500 17.406 1.00 98.88 O +ATOM 2013 CG1 VAL B 116 -15.742 7.730 16.578 1.00 98.88 C +ATOM 2014 CG2 VAL B 116 -15.375 8.000 14.109 1.00 98.88 C +ATOM 2015 N THR B 117 -15.906 10.977 17.734 1.00 98.75 N +ATOM 2016 CA THR B 117 -15.727 11.406 19.109 1.00 98.75 C +ATOM 2017 C THR B 117 -16.391 10.422 20.078 1.00 98.75 C +ATOM 2018 CB THR B 117 -16.312 12.820 19.344 1.00 98.75 C +ATOM 2019 O THR B 117 -17.578 10.117 19.938 1.00 98.75 O +ATOM 2020 CG2 THR B 117 -16.062 13.289 20.766 1.00 98.75 C +ATOM 2021 OG1 THR B 117 -15.680 13.734 18.438 1.00 98.75 O +ATOM 2022 N VAL B 118 -15.641 9.883 21.000 1.00 98.62 N +ATOM 2023 CA VAL B 118 -16.172 9.016 22.047 1.00 98.62 C +ATOM 2024 C VAL B 118 -16.312 9.797 23.344 1.00 98.62 C +ATOM 2025 CB VAL B 118 -15.281 7.773 22.266 1.00 98.62 C +ATOM 2026 O VAL B 118 -15.312 10.211 23.938 1.00 98.62 O +ATOM 2027 CG1 VAL B 118 -15.930 6.816 23.266 1.00 98.62 C +ATOM 2028 CG2 VAL B 118 -15.023 7.062 20.938 1.00 98.62 C +ATOM 2029 N SER B 119 -17.531 10.047 23.703 1.00 97.06 N +ATOM 2030 CA SER B 119 -17.812 10.852 24.891 1.00 97.06 C +ATOM 2031 C SER B 119 -19.031 10.312 25.641 1.00 97.06 C +ATOM 2032 CB SER B 119 -18.031 12.312 24.516 1.00 97.06 C +ATOM 2033 O SER B 119 -19.828 9.578 25.078 1.00 97.06 O +ATOM 2034 OG SER B 119 -19.156 12.445 23.656 1.00 97.06 O +ATOM 2035 N SER B 120 -19.094 10.625 26.969 1.00 91.50 N +ATOM 2036 CA SER B 120 -20.188 10.203 27.828 1.00 91.50 C +ATOM 2037 C SER B 120 -21.375 11.156 27.719 1.00 91.50 C +ATOM 2038 CB SER B 120 -19.734 10.109 29.281 1.00 91.50 C +ATOM 2039 O SER B 120 -21.188 12.352 27.469 1.00 91.50 O +ATOM 2040 OG SER B 120 -18.625 9.227 29.406 1.00 91.50 O +TER 2041 SER B 120 +ATOM 2042 N GLU C 1 8.297 -5.031 15.297 1.00 91.94 N +ATOM 2043 CA GLU C 1 7.785 -3.912 14.516 1.00 91.94 C +ATOM 2044 C GLU C 1 8.906 -2.955 14.117 1.00 91.94 C +ATOM 2045 CB GLU C 1 6.703 -3.158 15.297 1.00 91.94 C +ATOM 2046 O GLU C 1 9.859 -2.762 14.875 1.00 91.94 O +ATOM 2047 CG GLU C 1 6.156 -1.938 14.570 1.00 91.94 C +ATOM 2048 CD GLU C 1 5.031 -1.247 15.320 1.00 91.94 C +ATOM 2049 OE1 GLU C 1 4.395 -0.329 14.750 1.00 91.94 O +ATOM 2050 OE2 GLU C 1 4.781 -1.627 16.484 1.00 91.94 O +ATOM 2051 N ILE C 2 8.930 -2.400 12.914 1.00 97.12 N +ATOM 2052 CA ILE C 2 9.875 -1.393 12.453 1.00 97.12 C +ATOM 2053 C ILE C 2 9.430 -0.012 12.930 1.00 97.12 C +ATOM 2054 CB ILE C 2 10.023 -1.407 10.922 1.00 97.12 C +ATOM 2055 O ILE C 2 8.297 0.403 12.688 1.00 97.12 O +ATOM 2056 CG1 ILE C 2 10.555 -2.764 10.445 1.00 97.12 C +ATOM 2057 CG2 ILE C 2 10.930 -0.266 10.453 1.00 97.12 C +ATOM 2058 CD1 ILE C 2 10.562 -2.936 8.930 1.00 97.12 C +ATOM 2059 N VAL C 3 10.258 0.686 13.609 1.00 98.38 N +ATOM 2060 CA VAL C 3 9.969 2.016 14.133 1.00 98.38 C +ATOM 2061 C VAL C 3 10.664 3.072 13.281 1.00 98.38 C +ATOM 2062 CB VAL C 3 10.398 2.146 15.609 1.00 98.38 C +ATOM 2063 O VAL C 3 11.844 2.916 12.938 1.00 98.38 O +ATOM 2064 CG1 VAL C 3 10.125 3.561 16.125 1.00 98.38 C +ATOM 2065 CG2 VAL C 3 9.672 1.113 16.469 1.00 98.38 C +ATOM 2066 N LEU C 4 9.953 4.078 12.953 1.00 98.75 N +ATOM 2067 CA LEU C 4 10.500 5.203 12.211 1.00 98.75 C +ATOM 2068 C LEU C 4 10.664 6.426 13.102 1.00 98.75 C +ATOM 2069 CB LEU C 4 9.609 5.547 11.016 1.00 98.75 C +ATOM 2070 O LEU C 4 9.711 6.852 13.758 1.00 98.75 O +ATOM 2071 CG LEU C 4 9.344 4.418 10.016 1.00 98.75 C +ATOM 2072 CD1 LEU C 4 8.383 4.887 8.930 1.00 98.75 C +ATOM 2073 CD2 LEU C 4 10.648 3.918 9.414 1.00 98.75 C +ATOM 2074 N THR C 5 11.867 6.945 13.102 1.00 98.81 N +ATOM 2075 CA THR C 5 12.156 8.125 13.906 1.00 98.81 C +ATOM 2076 C THR C 5 12.500 9.320 13.016 1.00 98.81 C +ATOM 2077 CB THR C 5 13.320 7.867 14.883 1.00 98.81 C +ATOM 2078 O THR C 5 13.469 9.273 12.258 1.00 98.81 O +ATOM 2079 CG2 THR C 5 13.516 9.039 15.836 1.00 98.81 C +ATOM 2080 OG1 THR C 5 13.039 6.688 15.648 1.00 98.81 O +ATOM 2081 N GLN C 6 11.711 10.328 13.172 1.00 98.81 N +ATOM 2082 CA GLN C 6 11.945 11.539 12.383 1.00 98.81 C +ATOM 2083 C GLN C 6 12.664 12.602 13.203 1.00 98.81 C +ATOM 2084 CB GLN C 6 10.625 12.086 11.844 1.00 98.81 C +ATOM 2085 O GLN C 6 12.453 12.711 14.414 1.00 98.81 O +ATOM 2086 CG GLN C 6 10.008 11.242 10.742 1.00 98.81 C +ATOM 2087 CD GLN C 6 8.727 11.828 10.188 1.00 98.81 C +ATOM 2088 NE2 GLN C 6 8.820 13.023 9.617 1.00 98.81 N +ATOM 2089 OE1 GLN C 6 7.656 11.219 10.281 1.00 98.81 O +ATOM 2090 N SER C 7 13.539 13.312 12.508 1.00 98.56 N +ATOM 2091 CA SER C 7 14.250 14.438 13.117 1.00 98.56 C +ATOM 2092 C SER C 7 14.492 15.555 12.102 1.00 98.56 C +ATOM 2093 CB SER C 7 15.586 13.977 13.703 1.00 98.56 C +ATOM 2094 O SER C 7 14.703 15.281 10.914 1.00 98.56 O +ATOM 2095 OG SER C 7 16.453 13.523 12.688 1.00 98.56 O +ATOM 2096 N PRO C 8 14.453 16.797 12.547 1.00 98.19 N +ATOM 2097 CA PRO C 8 14.023 17.203 13.883 1.00 98.19 C +ATOM 2098 C PRO C 8 12.508 17.125 14.062 1.00 98.19 C +ATOM 2099 CB PRO C 8 14.516 18.656 13.984 1.00 98.19 C +ATOM 2100 O PRO C 8 11.781 16.812 13.109 1.00 98.19 O +ATOM 2101 CG PRO C 8 14.391 19.188 12.602 1.00 98.19 C +ATOM 2102 CD PRO C 8 14.711 18.094 11.625 1.00 98.19 C +ATOM 2103 N ALA C 9 12.070 17.328 15.242 1.00 98.25 N +ATOM 2104 CA ALA C 9 10.633 17.359 15.492 1.00 98.25 C +ATOM 2105 C ALA C 9 10.000 18.594 14.867 1.00 98.25 C +ATOM 2106 CB ALA C 9 10.359 17.328 16.984 1.00 98.25 C +ATOM 2107 O ALA C 9 8.875 18.547 14.359 1.00 98.25 O +ATOM 2108 N THR C 10 10.727 19.703 14.930 1.00 98.56 N +ATOM 2109 CA THR C 10 10.242 20.953 14.367 1.00 98.56 C +ATOM 2110 C THR C 10 11.359 21.672 13.602 1.00 98.56 C +ATOM 2111 CB THR C 10 9.695 21.875 15.469 1.00 98.56 C +ATOM 2112 O THR C 10 12.516 21.656 14.031 1.00 98.56 O +ATOM 2113 CG2 THR C 10 9.133 23.172 14.867 1.00 98.56 C +ATOM 2114 OG1 THR C 10 8.656 21.203 16.172 1.00 98.56 O +ATOM 2115 N LEU C 11 11.062 22.234 12.508 1.00 98.25 N +ATOM 2116 CA LEU C 11 11.906 23.109 11.695 1.00 98.25 C +ATOM 2117 C LEU C 11 11.250 24.469 11.508 1.00 98.25 C +ATOM 2118 CB LEU C 11 12.180 22.469 10.328 1.00 98.25 C +ATOM 2119 O LEU C 11 10.133 24.562 10.992 1.00 98.25 O +ATOM 2120 CG LEU C 11 13.305 21.422 10.281 1.00 98.25 C +ATOM 2121 CD1 LEU C 11 13.211 20.609 9.000 1.00 98.25 C +ATOM 2122 CD2 LEU C 11 14.664 22.109 10.398 1.00 98.25 C +ATOM 2123 N SER C 12 11.859 25.547 12.023 1.00 98.38 N +ATOM 2124 CA SER C 12 11.406 26.922 11.828 1.00 98.38 C +ATOM 2125 C SER C 12 12.219 27.609 10.734 1.00 98.38 C +ATOM 2126 CB SER C 12 11.508 27.703 13.133 1.00 98.38 C +ATOM 2127 O SER C 12 13.398 27.906 10.930 1.00 98.38 O +ATOM 2128 OG SER C 12 10.586 27.219 14.086 1.00 98.38 O +ATOM 2129 N LEU C 13 11.641 27.812 9.586 1.00 98.31 N +ATOM 2130 CA LEU C 13 12.320 28.328 8.406 1.00 98.31 C +ATOM 2131 C LEU C 13 11.484 29.406 7.723 1.00 98.31 C +ATOM 2132 CB LEU C 13 12.625 27.203 7.414 1.00 98.31 C +ATOM 2133 O LEU C 13 10.289 29.547 8.008 1.00 98.31 O +ATOM 2134 CG LEU C 13 13.555 26.094 7.910 1.00 98.31 C +ATOM 2135 CD1 LEU C 13 13.492 24.891 6.977 1.00 98.31 C +ATOM 2136 CD2 LEU C 13 14.984 26.625 8.031 1.00 98.31 C +ATOM 2137 N SER C 14 12.094 30.250 6.859 1.00 98.12 N +ATOM 2138 CA SER C 14 11.406 31.266 6.062 1.00 98.12 C +ATOM 2139 C SER C 14 11.227 30.797 4.621 1.00 98.12 C +ATOM 2140 CB SER C 14 12.180 32.594 6.094 1.00 98.12 C +ATOM 2141 O SER C 14 11.977 29.953 4.137 1.00 98.12 O +ATOM 2142 OG SER C 14 12.312 33.062 7.422 1.00 98.12 O +ATOM 2143 N PRO C 15 10.133 31.328 3.979 1.00 98.06 N +ATOM 2144 CA PRO C 15 10.016 31.031 2.549 1.00 98.06 C +ATOM 2145 C PRO C 15 11.305 31.312 1.780 1.00 98.06 C +ATOM 2146 CB PRO C 15 8.891 31.953 2.090 1.00 98.06 C +ATOM 2147 O PRO C 15 11.984 32.312 2.057 1.00 98.06 O +ATOM 2148 CG PRO C 15 8.039 32.156 3.305 1.00 98.06 C +ATOM 2149 CD PRO C 15 8.945 32.250 4.504 1.00 98.06 C +ATOM 2150 N GLY C 16 11.625 30.391 0.892 1.00 98.44 N +ATOM 2151 CA GLY C 16 12.844 30.516 0.108 1.00 98.44 C +ATOM 2152 C GLY C 16 13.992 29.672 0.653 1.00 98.44 C +ATOM 2153 O GLY C 16 14.938 29.375 -0.069 1.00 98.44 O +ATOM 2154 N GLU C 17 13.891 29.312 1.927 1.00 98.50 N +ATOM 2155 CA GLU C 17 14.945 28.516 2.551 1.00 98.50 C +ATOM 2156 C GLU C 17 14.781 27.031 2.221 1.00 98.50 C +ATOM 2157 CB GLU C 17 14.945 28.719 4.066 1.00 98.50 C +ATOM 2158 O GLU C 17 13.719 26.609 1.770 1.00 98.50 O +ATOM 2159 CG GLU C 17 15.375 30.109 4.500 1.00 98.50 C +ATOM 2160 CD GLU C 17 15.555 30.250 6.004 1.00 98.50 C +ATOM 2161 OE1 GLU C 17 16.703 30.375 6.473 1.00 98.50 O +ATOM 2162 OE2 GLU C 17 14.523 30.219 6.723 1.00 98.50 O +ATOM 2163 N ARG C 18 15.836 26.281 2.406 1.00 98.56 N +ATOM 2164 CA ARG C 18 15.859 24.844 2.184 1.00 98.56 C +ATOM 2165 C ARG C 18 15.508 24.078 3.459 1.00 98.56 C +ATOM 2166 CB ARG C 18 17.234 24.406 1.675 1.00 98.56 C +ATOM 2167 O ARG C 18 15.977 24.438 4.543 1.00 98.56 O +ATOM 2168 CG ARG C 18 17.391 22.891 1.544 1.00 98.56 C +ATOM 2169 CD ARG C 18 18.797 22.500 1.103 1.00 98.56 C +ATOM 2170 NE ARG C 18 19.016 22.781 -0.314 1.00 98.56 N +ATOM 2171 NH1 ARG C 18 21.312 22.938 -0.142 1.00 98.56 N +ATOM 2172 NH2 ARG C 18 20.281 23.234 -2.172 1.00 98.56 N +ATOM 2173 CZ ARG C 18 20.203 22.984 -0.873 1.00 98.56 C +ATOM 2174 N ALA C 19 14.672 23.156 3.355 1.00 98.75 N +ATOM 2175 CA ALA C 19 14.328 22.281 4.480 1.00 98.75 C +ATOM 2176 C ALA C 19 14.836 20.875 4.250 1.00 98.75 C +ATOM 2177 CB ALA C 19 12.820 22.281 4.711 1.00 98.75 C +ATOM 2178 O ALA C 19 14.742 20.344 3.141 1.00 98.75 O +ATOM 2179 N THR C 20 15.344 20.234 5.246 1.00 98.75 N +ATOM 2180 CA THR C 20 15.781 18.844 5.234 1.00 98.75 C +ATOM 2181 C THR C 20 15.203 18.094 6.430 1.00 98.75 C +ATOM 2182 CB THR C 20 17.312 18.734 5.246 1.00 98.75 C +ATOM 2183 O THR C 20 15.406 18.484 7.578 1.00 98.75 O +ATOM 2184 CG2 THR C 20 17.766 17.281 5.180 1.00 98.75 C +ATOM 2185 OG1 THR C 20 17.844 19.438 4.113 1.00 98.75 O +ATOM 2186 N LEU C 21 14.469 17.125 6.184 1.00 98.81 N +ATOM 2187 CA LEU C 21 13.859 16.281 7.199 1.00 98.81 C +ATOM 2188 C LEU C 21 14.445 14.867 7.152 1.00 98.81 C +ATOM 2189 CB LEU C 21 12.344 16.219 7.012 1.00 98.81 C +ATOM 2190 O LEU C 21 14.648 14.312 6.074 1.00 98.81 O +ATOM 2191 CG LEU C 21 11.586 17.531 7.176 1.00 98.81 C +ATOM 2192 CD1 LEU C 21 11.758 18.406 5.938 1.00 98.81 C +ATOM 2193 CD2 LEU C 21 10.109 17.266 7.453 1.00 98.81 C +ATOM 2194 N SER C 22 14.727 14.242 8.273 1.00 98.88 N +ATOM 2195 CA SER C 22 15.312 12.906 8.352 1.00 98.88 C +ATOM 2196 C SER C 22 14.305 11.891 8.875 1.00 98.88 C +ATOM 2197 CB SER C 22 16.562 12.922 9.242 1.00 98.88 C +ATOM 2198 O SER C 22 13.438 12.234 9.688 1.00 98.88 O +ATOM 2199 OG SER C 22 17.578 13.711 8.664 1.00 98.88 O +ATOM 2200 N CYS C 23 14.359 10.672 8.453 1.00 98.88 N +ATOM 2201 CA CYS C 23 13.602 9.516 8.914 1.00 98.88 C +ATOM 2202 C CYS C 23 14.500 8.289 9.055 1.00 98.88 C +ATOM 2203 CB CYS C 23 12.461 9.203 7.949 1.00 98.88 C +ATOM 2204 O CYS C 23 15.078 7.820 8.070 1.00 98.88 O +ATOM 2205 SG CYS C 23 11.359 7.891 8.523 1.00 98.88 S +ATOM 2206 N ARG C 24 14.648 7.734 10.234 1.00 98.88 N +ATOM 2207 CA ARG C 24 15.469 6.562 10.500 1.00 98.88 C +ATOM 2208 C ARG C 24 14.609 5.363 10.883 1.00 98.88 C +ATOM 2209 CB ARG C 24 16.484 6.855 11.609 1.00 98.88 C +ATOM 2210 O ARG C 24 13.758 5.457 11.773 1.00 98.88 O +ATOM 2211 CG ARG C 24 17.516 5.762 11.805 1.00 98.88 C +ATOM 2212 CD ARG C 24 18.562 6.145 12.852 1.00 98.88 C +ATOM 2213 NE ARG C 24 19.453 7.180 12.359 1.00 98.88 N +ATOM 2214 NH1 ARG C 24 20.453 7.586 14.406 1.00 98.88 N +ATOM 2215 NH2 ARG C 24 21.109 8.758 12.547 1.00 98.88 N +ATOM 2216 CZ ARG C 24 20.344 7.840 13.102 1.00 98.88 C +ATOM 2217 N ALA C 25 14.828 4.328 10.188 1.00 98.81 N +ATOM 2218 CA ALA C 25 14.125 3.088 10.500 1.00 98.81 C +ATOM 2219 C ALA C 25 14.945 2.207 11.438 1.00 98.81 C +ATOM 2220 CB ALA C 25 13.797 2.332 9.211 1.00 98.81 C +ATOM 2221 O ALA C 25 16.172 2.123 11.305 1.00 98.81 O +ATOM 2222 N SER C 26 14.328 1.511 12.328 1.00 98.75 N +ATOM 2223 CA SER C 26 15.008 0.643 13.281 1.00 98.75 C +ATOM 2224 C SER C 26 15.570 -0.601 12.602 1.00 98.75 C +ATOM 2225 CB SER C 26 14.055 0.233 14.406 1.00 98.75 C +ATOM 2226 O SER C 26 16.453 -1.273 13.148 1.00 98.75 O +ATOM 2227 OG SER C 26 12.938 -0.466 13.891 1.00 98.75 O +ATOM 2228 N LYS C 27 15.047 -0.966 11.508 1.00 97.88 N +ATOM 2229 CA LYS C 27 15.500 -2.047 10.633 1.00 97.88 C +ATOM 2230 C LYS C 27 15.430 -1.640 9.164 1.00 97.88 C +ATOM 2231 CB LYS C 27 14.672 -3.311 10.875 1.00 97.88 C +ATOM 2232 O LYS C 27 14.609 -0.792 8.797 1.00 97.88 O +ATOM 2233 CG LYS C 27 14.766 -3.852 12.289 1.00 97.88 C +ATOM 2234 CD LYS C 27 13.930 -5.117 12.461 1.00 97.88 C +ATOM 2235 CE LYS C 27 13.906 -5.582 13.914 1.00 97.88 C +ATOM 2236 NZ LYS C 27 13.039 -6.781 14.094 1.00 97.88 N +ATOM 2237 N GLY C 28 16.312 -2.201 8.336 1.00 97.31 N +ATOM 2238 CA GLY C 28 16.328 -1.884 6.918 1.00 97.31 C +ATOM 2239 C GLY C 28 15.000 -2.107 6.234 1.00 97.31 C +ATOM 2240 O GLY C 28 14.367 -3.148 6.426 1.00 97.31 O +ATOM 2241 N VAL C 29 14.641 -1.116 5.391 1.00 96.50 N +ATOM 2242 CA VAL C 29 13.359 -1.232 4.699 1.00 96.50 C +ATOM 2243 C VAL C 29 13.594 -1.321 3.193 1.00 96.50 C +ATOM 2244 CB VAL C 29 12.430 -0.043 5.023 1.00 96.50 C +ATOM 2245 O VAL C 29 12.719 -0.966 2.400 1.00 96.50 O +ATOM 2246 CG1 VAL C 29 12.078 -0.027 6.512 1.00 96.50 C +ATOM 2247 CG2 VAL C 29 13.086 1.274 4.613 1.00 96.50 C +ATOM 2248 N SER C 30 14.820 -1.712 2.789 1.00 92.19 N +ATOM 2249 CA SER C 30 15.172 -1.870 1.383 1.00 92.19 C +ATOM 2250 C SER C 30 15.328 -3.342 1.015 1.00 92.19 C +ATOM 2251 CB SER C 30 16.469 -1.115 1.068 1.00 92.19 C +ATOM 2252 O SER C 30 15.828 -4.137 1.815 1.00 92.19 O +ATOM 2253 OG SER C 30 16.344 0.255 1.409 1.00 92.19 O +ATOM 2254 N THR C 31 14.812 -3.705 -0.167 1.00 84.62 N +ATOM 2255 CA THR C 31 15.016 -5.027 -0.746 1.00 84.62 C +ATOM 2256 C THR C 31 14.914 -4.977 -2.268 1.00 84.62 C +ATOM 2257 CB THR C 31 14.008 -6.047 -0.193 1.00 84.62 C +ATOM 2258 O THR C 31 14.070 -4.258 -2.812 1.00 84.62 O +ATOM 2259 CG2 THR C 31 12.586 -5.688 -0.611 1.00 84.62 C +ATOM 2260 OG1 THR C 31 14.320 -7.348 -0.695 1.00 84.62 O +ATOM 2261 N SER C 32 15.859 -5.684 -2.926 1.00 79.12 N +ATOM 2262 CA SER C 32 15.820 -5.891 -4.371 1.00 79.12 C +ATOM 2263 C SER C 32 15.867 -4.562 -5.121 1.00 79.12 C +ATOM 2264 CB SER C 32 14.570 -6.668 -4.770 1.00 79.12 C +ATOM 2265 O SER C 32 15.117 -4.359 -6.078 1.00 79.12 O +ATOM 2266 OG SER C 32 14.547 -7.938 -4.145 1.00 79.12 O +ATOM 2267 N GLY C 33 16.547 -3.580 -4.625 1.00 82.25 N +ATOM 2268 CA GLY C 33 16.781 -2.324 -5.316 1.00 82.25 C +ATOM 2269 C GLY C 33 15.758 -1.257 -4.992 1.00 82.25 C +ATOM 2270 O GLY C 33 15.852 -0.131 -5.488 1.00 82.25 O +ATOM 2271 N TYR C 34 14.797 -1.603 -4.133 1.00 87.00 N +ATOM 2272 CA TYR C 34 13.789 -0.614 -3.781 1.00 87.00 C +ATOM 2273 C TYR C 34 13.773 -0.357 -2.279 1.00 87.00 C +ATOM 2274 CB TYR C 34 12.398 -1.074 -4.242 1.00 87.00 C +ATOM 2275 O TYR C 34 14.016 -1.270 -1.485 1.00 87.00 O +ATOM 2276 CG TYR C 34 12.242 -1.120 -5.742 1.00 87.00 C +ATOM 2277 CD1 TYR C 34 12.141 0.052 -6.488 1.00 87.00 C +ATOM 2278 CD2 TYR C 34 12.195 -2.336 -6.418 1.00 87.00 C +ATOM 2279 CE1 TYR C 34 12.000 0.015 -7.871 1.00 87.00 C +ATOM 2280 CE2 TYR C 34 12.047 -2.385 -7.801 1.00 87.00 C +ATOM 2281 OH TYR C 34 11.805 -1.249 -9.883 1.00 87.00 O +ATOM 2282 CZ TYR C 34 11.953 -1.206 -8.516 1.00 87.00 C +ATOM 2283 N SER C 35 13.609 0.810 -1.938 1.00 93.38 N +ATOM 2284 CA SER C 35 13.414 1.216 -0.549 1.00 93.38 C +ATOM 2285 C SER C 35 11.953 1.543 -0.263 1.00 93.38 C +ATOM 2286 CB SER C 35 14.297 2.426 -0.220 1.00 93.38 C +ATOM 2287 O SER C 35 11.430 2.535 -0.767 1.00 93.38 O +ATOM 2288 OG SER C 35 15.664 2.119 -0.401 1.00 93.38 O +ATOM 2289 N TYR C 36 11.320 0.764 0.587 1.00 93.88 N +ATOM 2290 CA TYR C 36 9.883 0.846 0.824 1.00 93.88 C +ATOM 2291 C TYR C 36 9.562 1.903 1.874 1.00 93.88 C +ATOM 2292 CB TYR C 36 9.336 -0.513 1.267 1.00 93.88 C +ATOM 2293 O TYR C 36 8.969 1.599 2.908 1.00 93.88 O +ATOM 2294 CG TYR C 36 9.398 -1.572 0.194 1.00 93.88 C +ATOM 2295 CD1 TYR C 36 8.328 -1.775 -0.677 1.00 93.88 C +ATOM 2296 CD2 TYR C 36 10.523 -2.373 0.049 1.00 93.88 C +ATOM 2297 CE1 TYR C 36 8.383 -2.752 -1.666 1.00 93.88 C +ATOM 2298 CE2 TYR C 36 10.586 -3.354 -0.936 1.00 93.88 C +ATOM 2299 OH TYR C 36 9.570 -4.504 -2.766 1.00 93.88 O +ATOM 2300 CZ TYR C 36 9.516 -3.535 -1.788 1.00 93.88 C +ATOM 2301 N LEU C 37 9.953 3.119 1.537 1.00 97.75 N +ATOM 2302 CA LEU C 37 9.703 4.293 2.367 1.00 97.75 C +ATOM 2303 C LEU C 37 9.023 5.395 1.561 1.00 97.75 C +ATOM 2304 CB LEU C 37 11.008 4.816 2.967 1.00 97.75 C +ATOM 2305 O LEU C 37 9.430 5.688 0.436 1.00 97.75 O +ATOM 2306 CG LEU C 37 10.875 5.859 4.078 1.00 97.75 C +ATOM 2307 CD1 LEU C 37 11.234 5.242 5.426 1.00 97.75 C +ATOM 2308 CD2 LEU C 37 11.758 7.066 3.783 1.00 97.75 C +ATOM 2309 N HIS C 38 7.984 5.941 2.178 1.00 98.44 N +ATOM 2310 CA HIS C 38 7.176 6.961 1.521 1.00 98.44 C +ATOM 2311 C HIS C 38 7.062 8.219 2.383 1.00 98.44 C +ATOM 2312 CB HIS C 38 5.781 6.418 1.202 1.00 98.44 C +ATOM 2313 O HIS C 38 7.117 8.133 3.611 1.00 98.44 O +ATOM 2314 CG HIS C 38 5.789 5.004 0.713 1.00 98.44 C +ATOM 2315 CD2 HIS C 38 5.527 3.840 1.354 1.00 98.44 C +ATOM 2316 ND1 HIS C 38 6.098 4.668 -0.586 1.00 98.44 N +ATOM 2317 CE1 HIS C 38 6.027 3.354 -0.724 1.00 98.44 C +ATOM 2318 NE2 HIS C 38 5.680 2.828 0.439 1.00 98.44 N +ATOM 2319 N TRP C 39 6.941 9.430 1.752 1.00 98.94 N +ATOM 2320 CA TRP C 39 6.797 10.695 2.463 1.00 98.94 C +ATOM 2321 C TRP C 39 5.438 11.328 2.184 1.00 98.94 C +ATOM 2322 CB TRP C 39 7.914 11.664 2.068 1.00 98.94 C +ATOM 2323 O TRP C 39 4.969 11.320 1.042 1.00 98.94 O +ATOM 2324 CG TRP C 39 9.266 11.273 2.584 1.00 98.94 C +ATOM 2325 CD1 TRP C 39 10.203 10.508 1.941 1.00 98.94 C +ATOM 2326 CD2 TRP C 39 9.836 11.617 3.852 1.00 98.94 C +ATOM 2327 CE2 TRP C 39 11.117 11.039 3.910 1.00 98.94 C +ATOM 2328 CE3 TRP C 39 9.375 12.367 4.941 1.00 98.94 C +ATOM 2329 NE1 TRP C 39 11.320 10.367 2.734 1.00 98.94 N +ATOM 2330 CH2 TRP C 39 11.484 11.922 6.074 1.00 98.94 C +ATOM 2331 CZ2 TRP C 39 11.953 11.180 5.020 1.00 98.94 C +ATOM 2332 CZ3 TRP C 39 10.211 12.516 6.047 1.00 98.94 C +ATOM 2333 N TYR C 40 4.871 11.844 3.215 1.00 98.94 N +ATOM 2334 CA TYR C 40 3.570 12.500 3.141 1.00 98.94 C +ATOM 2335 C TYR C 40 3.629 13.898 3.742 1.00 98.94 C +ATOM 2336 CB TYR C 40 2.508 11.672 3.861 1.00 98.94 C +ATOM 2337 O TYR C 40 4.410 14.156 4.660 1.00 98.94 O +ATOM 2338 CG TYR C 40 2.350 10.273 3.309 1.00 98.94 C +ATOM 2339 CD1 TYR C 40 1.377 9.984 2.352 1.00 98.94 C +ATOM 2340 CD2 TYR C 40 3.172 9.234 3.740 1.00 98.94 C +ATOM 2341 CE1 TYR C 40 1.228 8.703 1.840 1.00 98.94 C +ATOM 2342 CE2 TYR C 40 3.031 7.949 3.234 1.00 98.94 C +ATOM 2343 OH TYR C 40 1.914 6.418 1.783 1.00 98.94 O +ATOM 2344 CZ TYR C 40 2.057 7.691 2.287 1.00 98.94 C +ATOM 2345 N GLN C 41 2.783 14.789 3.201 1.00 98.94 N +ATOM 2346 CA GLN C 41 2.543 16.125 3.740 1.00 98.94 C +ATOM 2347 C GLN C 41 1.125 16.250 4.293 1.00 98.94 C +ATOM 2348 CB GLN C 41 2.783 17.188 2.670 1.00 98.94 C +ATOM 2349 O GLN C 41 0.165 15.805 3.654 1.00 98.94 O +ATOM 2350 CG GLN C 41 2.512 18.609 3.145 1.00 98.94 C +ATOM 2351 CD GLN C 41 2.537 19.625 2.014 1.00 98.94 C +ATOM 2352 NE2 GLN C 41 3.408 20.609 2.129 1.00 98.94 N +ATOM 2353 OE1 GLN C 41 1.782 19.500 1.043 1.00 98.94 O +ATOM 2354 N GLN C 42 1.008 16.734 5.457 1.00 98.88 N +ATOM 2355 CA GLN C 42 -0.319 16.984 6.012 1.00 98.88 C +ATOM 2356 C GLN C 42 -0.455 18.438 6.465 1.00 98.88 C +ATOM 2357 CB GLN C 42 -0.607 16.047 7.176 1.00 98.88 C +ATOM 2358 O GLN C 42 0.225 18.875 7.402 1.00 98.88 O +ATOM 2359 CG GLN C 42 -2.029 16.141 7.711 1.00 98.88 C +ATOM 2360 CD GLN C 42 -2.307 15.148 8.828 1.00 98.88 C +ATOM 2361 NE2 GLN C 42 -3.537 14.656 8.891 1.00 98.88 N +ATOM 2362 OE1 GLN C 42 -1.421 14.836 9.633 1.00 98.88 O +ATOM 2363 N LYS C 43 -1.311 19.125 5.832 1.00 98.00 N +ATOM 2364 CA LYS C 43 -1.670 20.469 6.234 1.00 98.00 C +ATOM 2365 C LYS C 43 -2.766 20.469 7.297 1.00 98.00 C +ATOM 2366 CB LYS C 43 -2.125 21.297 5.023 1.00 98.00 C +ATOM 2367 O LYS C 43 -3.510 19.484 7.418 1.00 98.00 O +ATOM 2368 CG LYS C 43 -1.070 21.422 3.938 1.00 98.00 C +ATOM 2369 CD LYS C 43 -1.581 22.250 2.762 1.00 98.00 C +ATOM 2370 CE LYS C 43 -0.531 22.375 1.666 1.00 98.00 C +ATOM 2371 NZ LYS C 43 -1.022 23.188 0.517 1.00 98.00 N +ATOM 2372 N PRO C 44 -2.812 21.469 8.094 1.00 95.31 N +ATOM 2373 CA PRO C 44 -3.814 21.500 9.156 1.00 95.31 C +ATOM 2374 C PRO C 44 -5.234 21.281 8.641 1.00 95.31 C +ATOM 2375 CB PRO C 44 -3.660 22.891 9.766 1.00 95.31 C +ATOM 2376 O PRO C 44 -5.656 21.953 7.688 1.00 95.31 O +ATOM 2377 CG PRO C 44 -2.250 23.281 9.461 1.00 95.31 C +ATOM 2378 CD PRO C 44 -1.869 22.703 8.125 1.00 95.31 C +ATOM 2379 N GLY C 45 -5.934 20.328 9.250 1.00 94.88 N +ATOM 2380 CA GLY C 45 -7.332 20.062 8.938 1.00 94.88 C +ATOM 2381 C GLY C 45 -7.523 19.266 7.660 1.00 94.88 C +ATOM 2382 O GLY C 45 -8.656 19.062 7.219 1.00 94.88 O +ATOM 2383 N GLN C 46 -6.465 18.859 7.043 1.00 97.94 N +ATOM 2384 CA GLN C 46 -6.559 18.125 5.781 1.00 97.94 C +ATOM 2385 C GLN C 46 -6.004 16.719 5.914 1.00 97.94 C +ATOM 2386 CB GLN C 46 -5.820 18.875 4.672 1.00 97.94 C +ATOM 2387 O GLN C 46 -5.312 16.406 6.887 1.00 97.94 O +ATOM 2388 CG GLN C 46 -6.402 20.250 4.371 1.00 97.94 C +ATOM 2389 CD GLN C 46 -5.715 20.938 3.199 1.00 97.94 C +ATOM 2390 NE2 GLN C 46 -5.918 22.250 3.074 1.00 97.94 N +ATOM 2391 OE1 GLN C 46 -5.012 20.297 2.416 1.00 97.94 O +ATOM 2392 N ALA C 47 -6.406 15.844 4.973 1.00 98.69 N +ATOM 2393 CA ALA C 47 -5.832 14.500 4.898 1.00 98.69 C +ATOM 2394 C ALA C 47 -4.387 14.555 4.414 1.00 98.69 C +ATOM 2395 CB ALA C 47 -6.668 13.617 3.982 1.00 98.69 C +ATOM 2396 O ALA C 47 -3.965 15.531 3.795 1.00 98.69 O +ATOM 2397 N PRO C 48 -3.641 13.523 4.703 1.00 98.81 N +ATOM 2398 CA PRO C 48 -2.279 13.469 4.164 1.00 98.81 C +ATOM 2399 C PRO C 48 -2.254 13.383 2.637 1.00 98.81 C +ATOM 2400 CB PRO C 48 -1.705 12.188 4.785 1.00 98.81 C +ATOM 2401 O PRO C 48 -3.205 12.891 2.025 1.00 98.81 O +ATOM 2402 CG PRO C 48 -2.527 11.961 6.012 1.00 98.81 C +ATOM 2403 CD PRO C 48 -3.938 12.391 5.730 1.00 98.81 C +ATOM 2404 N ARG C 49 -1.154 13.938 2.146 1.00 98.56 N +ATOM 2405 CA ARG C 49 -0.890 13.875 0.713 1.00 98.56 C +ATOM 2406 C ARG C 49 0.453 13.211 0.431 1.00 98.56 C +ATOM 2407 CB ARG C 49 -0.918 15.281 0.101 1.00 98.56 C +ATOM 2408 O ARG C 49 1.473 13.586 1.014 1.00 98.56 O +ATOM 2409 CG ARG C 49 -0.598 15.305 -1.385 1.00 98.56 C +ATOM 2410 CD ARG C 49 -0.538 16.734 -1.920 1.00 98.56 C +ATOM 2411 NE ARG C 49 -0.167 16.766 -3.332 1.00 98.56 N +ATOM 2412 NH1 ARG C 49 0.062 19.062 -3.436 1.00 98.56 N +ATOM 2413 NH2 ARG C 49 0.437 17.781 -5.301 1.00 98.56 N +ATOM 2414 CZ ARG C 49 0.110 17.875 -4.020 1.00 98.56 C +ATOM 2415 N LEU C 50 0.483 12.242 -0.523 1.00 98.62 N +ATOM 2416 CA LEU C 50 1.720 11.562 -0.887 1.00 98.62 C +ATOM 2417 C LEU C 50 2.643 12.484 -1.672 1.00 98.62 C +ATOM 2418 CB LEU C 50 1.418 10.305 -1.710 1.00 98.62 C +ATOM 2419 O LEU C 50 2.203 13.164 -2.607 1.00 98.62 O +ATOM 2420 CG LEU C 50 2.627 9.508 -2.199 1.00 98.62 C +ATOM 2421 CD1 LEU C 50 3.404 8.945 -1.016 1.00 98.62 C +ATOM 2422 CD2 LEU C 50 2.188 8.391 -3.141 1.00 98.62 C +ATOM 2423 N LEU C 51 3.918 12.562 -1.316 1.00 98.62 N +ATOM 2424 CA LEU C 51 4.906 13.391 -2.000 1.00 98.62 C +ATOM 2425 C LEU C 51 5.914 12.523 -2.748 1.00 98.62 C +ATOM 2426 CB LEU C 51 5.629 14.297 -1.001 1.00 98.62 C +ATOM 2427 O LEU C 51 6.176 12.758 -3.932 1.00 98.62 O +ATOM 2428 CG LEU C 51 4.758 15.281 -0.220 1.00 98.62 C +ATOM 2429 CD1 LEU C 51 5.609 16.078 0.763 1.00 98.62 C +ATOM 2430 CD2 LEU C 51 4.020 16.219 -1.174 1.00 98.62 C +ATOM 2431 N ILE C 52 6.531 11.578 -1.977 1.00 97.94 N +ATOM 2432 CA ILE C 52 7.602 10.711 -2.457 1.00 97.94 C +ATOM 2433 C ILE C 52 7.266 9.258 -2.146 1.00 97.94 C +ATOM 2434 CB ILE C 52 8.961 11.094 -1.829 1.00 97.94 C +ATOM 2435 O ILE C 52 6.832 8.938 -1.037 1.00 97.94 O +ATOM 2436 CG1 ILE C 52 9.266 12.578 -2.080 1.00 97.94 C +ATOM 2437 CG2 ILE C 52 10.078 10.203 -2.379 1.00 97.94 C +ATOM 2438 CD1 ILE C 52 9.539 12.914 -3.539 1.00 97.94 C +ATOM 2439 N TYR C 53 7.348 8.406 -3.109 1.00 95.56 N +ATOM 2440 CA TYR C 53 7.207 6.977 -2.848 1.00 95.56 C +ATOM 2441 C TYR C 53 8.492 6.230 -3.191 1.00 95.56 C +ATOM 2442 CB TYR C 53 6.035 6.398 -3.646 1.00 95.56 C +ATOM 2443 O TYR C 53 9.281 6.688 -4.020 1.00 95.56 O +ATOM 2444 CG TYR C 53 6.230 6.461 -5.141 1.00 95.56 C +ATOM 2445 CD1 TYR C 53 5.863 7.590 -5.867 1.00 95.56 C +ATOM 2446 CD2 TYR C 53 6.781 5.387 -5.832 1.00 95.56 C +ATOM 2447 CE1 TYR C 53 6.039 7.652 -7.246 1.00 95.56 C +ATOM 2448 CE2 TYR C 53 6.965 5.438 -7.211 1.00 95.56 C +ATOM 2449 OH TYR C 53 6.770 6.625 -9.273 1.00 95.56 O +ATOM 2450 CZ TYR C 53 6.590 6.570 -7.906 1.00 95.56 C +ATOM 2451 N LEU C 54 8.758 5.215 -2.467 1.00 92.88 N +ATOM 2452 CA LEU C 54 9.945 4.379 -2.627 1.00 92.88 C +ATOM 2453 C LEU C 54 11.219 5.211 -2.537 1.00 92.88 C +ATOM 2454 CB LEU C 54 9.898 3.637 -3.967 1.00 92.88 C +ATOM 2455 O LEU C 54 12.094 5.113 -3.402 1.00 92.88 O +ATOM 2456 CG LEU C 54 8.805 2.582 -4.121 1.00 92.88 C +ATOM 2457 CD1 LEU C 54 8.867 1.950 -5.508 1.00 92.88 C +ATOM 2458 CD2 LEU C 54 8.922 1.519 -3.037 1.00 92.88 C +ATOM 2459 N ALA C 55 11.273 6.035 -1.587 1.00 96.38 N +ATOM 2460 CA ALA C 55 12.414 6.805 -1.097 1.00 96.38 C +ATOM 2461 C ALA C 55 12.719 7.984 -2.014 1.00 96.38 C +ATOM 2462 CB ALA C 55 13.648 5.906 -0.971 1.00 96.38 C +ATOM 2463 O ALA C 55 13.086 9.062 -1.544 1.00 96.38 O +ATOM 2464 N SER C 56 12.445 7.781 -3.361 1.00 95.25 N +ATOM 2465 CA SER C 56 13.031 8.836 -4.188 1.00 95.25 C +ATOM 2466 C SER C 56 12.133 9.164 -5.379 1.00 95.25 C +ATOM 2467 CB SER C 56 14.414 8.422 -4.676 1.00 95.25 C +ATOM 2468 O SER C 56 12.445 10.070 -6.160 1.00 95.25 O +ATOM 2469 OG SER C 56 14.352 7.207 -5.406 1.00 95.25 O +ATOM 2470 N TYR C 57 11.078 8.445 -5.562 1.00 93.06 N +ATOM 2471 CA TYR C 57 10.219 8.727 -6.711 1.00 93.06 C +ATOM 2472 C TYR C 57 9.203 9.812 -6.383 1.00 93.06 C +ATOM 2473 CB TYR C 57 9.492 7.457 -7.160 1.00 93.06 C +ATOM 2474 O TYR C 57 8.414 9.680 -5.445 1.00 93.06 O +ATOM 2475 CG TYR C 57 10.406 6.398 -7.727 1.00 93.06 C +ATOM 2476 CD1 TYR C 57 10.688 6.352 -9.086 1.00 93.06 C +ATOM 2477 CD2 TYR C 57 10.992 5.445 -6.898 1.00 93.06 C +ATOM 2478 CE1 TYR C 57 11.531 5.379 -9.617 1.00 93.06 C +ATOM 2479 CE2 TYR C 57 11.836 4.469 -7.414 1.00 93.06 C +ATOM 2480 OH TYR C 57 12.938 3.477 -9.289 1.00 93.06 O +ATOM 2481 CZ TYR C 57 12.102 4.441 -8.773 1.00 93.06 C +ATOM 2482 N LEU C 58 9.180 10.852 -7.203 1.00 95.75 N +ATOM 2483 CA LEU C 58 8.281 11.984 -7.020 1.00 95.75 C +ATOM 2484 C LEU C 58 6.879 11.648 -7.516 1.00 95.75 C +ATOM 2485 CB LEU C 58 8.812 13.211 -7.754 1.00 95.75 C +ATOM 2486 O LEU C 58 6.707 11.234 -8.664 1.00 95.75 O +ATOM 2487 CG LEU C 58 8.125 14.547 -7.438 1.00 95.75 C +ATOM 2488 CD1 LEU C 58 8.430 14.969 -6.004 1.00 95.75 C +ATOM 2489 CD2 LEU C 58 8.562 15.617 -8.422 1.00 95.75 C +ATOM 2490 N GLU C 59 5.895 11.812 -6.633 1.00 95.00 N +ATOM 2491 CA GLU C 59 4.508 11.578 -7.023 1.00 95.00 C +ATOM 2492 C GLU C 59 4.039 12.602 -8.047 1.00 95.00 C +ATOM 2493 CB GLU C 59 3.592 11.602 -5.797 1.00 95.00 C +ATOM 2494 O GLU C 59 4.418 13.773 -7.977 1.00 95.00 O +ATOM 2495 CG GLU C 59 2.115 11.438 -6.129 1.00 95.00 C +ATOM 2496 CD GLU C 59 1.780 10.078 -6.715 1.00 95.00 C +ATOM 2497 OE1 GLU C 59 0.632 9.875 -7.176 1.00 95.00 O +ATOM 2498 OE2 GLU C 59 2.672 9.195 -6.719 1.00 95.00 O +ATOM 2499 N SER C 60 3.219 12.102 -8.984 1.00 92.00 N +ATOM 2500 CA SER C 60 2.689 12.977 -10.031 1.00 92.00 C +ATOM 2501 C SER C 60 1.960 14.172 -9.430 1.00 92.00 C +ATOM 2502 CB SER C 60 1.744 12.203 -10.953 1.00 92.00 C +ATOM 2503 O SER C 60 1.149 14.023 -8.516 1.00 92.00 O +ATOM 2504 OG SER C 60 1.328 13.008 -12.039 1.00 92.00 O +ATOM 2505 N GLY C 61 2.244 15.320 -9.922 1.00 95.19 N +ATOM 2506 CA GLY C 61 1.588 16.547 -9.477 1.00 95.19 C +ATOM 2507 C GLY C 61 2.326 17.234 -8.352 1.00 95.19 C +ATOM 2508 O GLY C 61 1.997 18.375 -8.000 1.00 95.19 O +ATOM 2509 N VAL C 62 3.299 16.609 -7.809 1.00 97.38 N +ATOM 2510 CA VAL C 62 4.090 17.219 -6.742 1.00 97.38 C +ATOM 2511 C VAL C 62 5.191 18.094 -7.344 1.00 97.38 C +ATOM 2512 CB VAL C 62 4.703 16.156 -5.812 1.00 97.38 C +ATOM 2513 O VAL C 62 5.859 17.688 -8.297 1.00 97.38 O +ATOM 2514 CG1 VAL C 62 5.605 16.797 -4.766 1.00 97.38 C +ATOM 2515 CG2 VAL C 62 3.602 15.336 -5.141 1.00 97.38 C +ATOM 2516 N PRO C 63 5.371 19.344 -6.844 1.00 98.31 N +ATOM 2517 CA PRO C 63 6.402 20.234 -7.383 1.00 98.31 C +ATOM 2518 C PRO C 63 7.801 19.641 -7.301 1.00 98.31 C +ATOM 2519 CB PRO C 63 6.285 21.484 -6.504 1.00 98.31 C +ATOM 2520 O PRO C 63 8.109 18.906 -6.355 1.00 98.31 O +ATOM 2521 CG PRO C 63 4.879 21.469 -6.000 1.00 98.31 C +ATOM 2522 CD PRO C 63 4.465 20.047 -5.785 1.00 98.31 C +ATOM 2523 N ALA C 64 8.711 20.031 -8.180 1.00 98.06 N +ATOM 2524 CA ALA C 64 10.055 19.469 -8.320 1.00 98.06 C +ATOM 2525 C ALA C 64 10.953 19.906 -7.164 1.00 98.06 C +ATOM 2526 CB ALA C 64 10.664 19.891 -9.656 1.00 98.06 C +ATOM 2527 O ALA C 64 12.039 19.359 -6.977 1.00 98.06 O +ATOM 2528 N ARG C 65 10.469 20.859 -6.395 1.00 98.56 N +ATOM 2529 CA ARG C 65 11.305 21.312 -5.289 1.00 98.56 C +ATOM 2530 C ARG C 65 11.375 20.250 -4.191 1.00 98.56 C +ATOM 2531 CB ARG C 65 10.773 22.625 -4.719 1.00 98.56 C +ATOM 2532 O ARG C 65 12.219 20.328 -3.297 1.00 98.56 O +ATOM 2533 CG ARG C 65 9.375 22.531 -4.137 1.00 98.56 C +ATOM 2534 CD ARG C 65 8.844 23.891 -3.713 1.00 98.56 C +ATOM 2535 NE ARG C 65 7.500 23.797 -3.150 1.00 98.56 N +ATOM 2536 NH1 ARG C 65 6.414 23.953 -5.184 1.00 98.56 N +ATOM 2537 NH2 ARG C 65 5.207 23.734 -3.250 1.00 98.56 N +ATOM 2538 CZ ARG C 65 6.375 23.828 -3.863 1.00 98.56 C +ATOM 2539 N PHE C 66 10.438 19.266 -4.195 1.00 98.81 N +ATOM 2540 CA PHE C 66 10.508 18.141 -3.262 1.00 98.81 C +ATOM 2541 C PHE C 66 11.383 17.031 -3.816 1.00 98.81 C +ATOM 2542 CB PHE C 66 9.109 17.609 -2.955 1.00 98.81 C +ATOM 2543 O PHE C 66 11.281 16.688 -4.996 1.00 98.81 O +ATOM 2544 CG PHE C 66 8.250 18.578 -2.178 1.00 98.81 C +ATOM 2545 CD1 PHE C 66 8.250 18.562 -0.788 1.00 98.81 C +ATOM 2546 CD2 PHE C 66 7.430 19.484 -2.836 1.00 98.81 C +ATOM 2547 CE1 PHE C 66 7.457 19.453 -0.065 1.00 98.81 C +ATOM 2548 CE2 PHE C 66 6.633 20.375 -2.121 1.00 98.81 C +ATOM 2549 CZ PHE C 66 6.648 20.359 -0.736 1.00 98.81 C +ATOM 2550 N SER C 67 12.250 16.422 -3.004 1.00 98.75 N +ATOM 2551 CA SER C 67 13.055 15.258 -3.381 1.00 98.75 C +ATOM 2552 C SER C 67 13.328 14.359 -2.178 1.00 98.75 C +ATOM 2553 CB SER C 67 14.375 15.695 -4.016 1.00 98.75 C +ATOM 2554 O SER C 67 13.422 14.844 -1.047 1.00 98.75 O +ATOM 2555 OG SER C 67 15.156 16.422 -3.086 1.00 98.75 O +ATOM 2556 N GLY C 68 13.297 13.125 -2.357 1.00 98.50 N +ATOM 2557 CA GLY C 68 13.641 12.148 -1.334 1.00 98.50 C +ATOM 2558 C GLY C 68 14.883 11.344 -1.674 1.00 98.50 C +ATOM 2559 O GLY C 68 15.219 11.172 -2.848 1.00 98.50 O +ATOM 2560 N SER C 69 15.617 10.875 -0.697 1.00 98.38 N +ATOM 2561 CA SER C 69 16.797 10.039 -0.847 1.00 98.38 C +ATOM 2562 C SER C 69 16.969 9.094 0.339 1.00 98.38 C +ATOM 2563 CB SER C 69 18.047 10.906 -0.995 1.00 98.38 C +ATOM 2564 O SER C 69 16.250 9.211 1.335 1.00 98.38 O +ATOM 2565 OG SER C 69 18.297 11.641 0.190 1.00 98.38 O +ATOM 2566 N GLY C 70 17.859 8.188 0.163 1.00 97.94 N +ATOM 2567 CA GLY C 70 18.172 7.270 1.240 1.00 97.94 C +ATOM 2568 C GLY C 70 17.953 5.816 0.867 1.00 97.94 C +ATOM 2569 O GLY C 70 17.391 5.520 -0.189 1.00 97.94 O +ATOM 2570 N SER C 71 18.469 4.938 1.724 1.00 96.56 N +ATOM 2571 CA SER C 71 18.328 3.488 1.614 1.00 96.56 C +ATOM 2572 C SER C 71 18.594 2.805 2.949 1.00 96.56 C +ATOM 2573 CB SER C 71 19.266 2.938 0.544 1.00 96.56 C +ATOM 2574 O SER C 71 19.109 3.434 3.883 1.00 96.56 O +ATOM 2575 OG SER C 71 20.609 3.047 0.960 1.00 96.56 O +ATOM 2576 N GLY C 72 18.219 1.575 2.967 1.00 97.06 N +ATOM 2577 CA GLY C 72 18.453 0.840 4.199 1.00 97.06 C +ATOM 2578 C GLY C 72 17.625 1.362 5.363 1.00 97.06 C +ATOM 2579 O GLY C 72 16.422 1.120 5.441 1.00 97.06 O +ATOM 2580 N THR C 73 18.344 2.191 6.180 1.00 98.62 N +ATOM 2581 CA THR C 73 17.656 2.631 7.395 1.00 98.62 C +ATOM 2582 C THR C 73 17.562 4.152 7.441 1.00 98.62 C +ATOM 2583 CB THR C 73 18.391 2.119 8.656 1.00 98.62 C +ATOM 2584 O THR C 73 16.859 4.711 8.289 1.00 98.62 O +ATOM 2585 CG2 THR C 73 18.281 0.603 8.773 1.00 98.62 C +ATOM 2586 OG1 THR C 73 19.766 2.490 8.586 1.00 98.62 O +ATOM 2587 N ASP C 74 18.172 4.840 6.543 1.00 98.81 N +ATOM 2588 CA ASP C 74 18.281 6.289 6.664 1.00 98.81 C +ATOM 2589 C ASP C 74 17.734 6.992 5.426 1.00 98.81 C +ATOM 2590 CB ASP C 74 19.750 6.688 6.887 1.00 98.81 C +ATOM 2591 O ASP C 74 18.203 6.754 4.309 1.00 98.81 O +ATOM 2592 CG ASP C 74 20.312 6.164 8.195 1.00 98.81 C +ATOM 2593 OD1 ASP C 74 19.922 6.664 9.273 1.00 98.81 O +ATOM 2594 OD2 ASP C 74 21.156 5.242 8.148 1.00 98.81 O +ATOM 2595 N PHE C 75 16.781 7.875 5.703 1.00 98.88 N +ATOM 2596 CA PHE C 75 16.109 8.539 4.598 1.00 98.88 C +ATOM 2597 C PHE C 75 15.984 10.039 4.863 1.00 98.88 C +ATOM 2598 CB PHE C 75 14.719 7.930 4.375 1.00 98.88 C +ATOM 2599 O PHE C 75 15.977 10.469 6.020 1.00 98.88 O +ATOM 2600 CG PHE C 75 14.750 6.453 4.090 1.00 98.88 C +ATOM 2601 CD1 PHE C 75 14.797 5.984 2.781 1.00 98.88 C +ATOM 2602 CD2 PHE C 75 14.727 5.531 5.129 1.00 98.88 C +ATOM 2603 CE1 PHE C 75 14.820 4.617 2.516 1.00 98.88 C +ATOM 2604 CE2 PHE C 75 14.750 4.164 4.871 1.00 98.88 C +ATOM 2605 CZ PHE C 75 14.797 3.709 3.564 1.00 98.88 C +ATOM 2606 N THR C 76 15.891 10.758 3.744 1.00 98.88 N +ATOM 2607 CA THR C 76 15.805 12.211 3.850 1.00 98.88 C +ATOM 2608 C THR C 76 14.797 12.773 2.852 1.00 98.88 C +ATOM 2609 CB THR C 76 17.172 12.867 3.619 1.00 98.88 C +ATOM 2610 O THR C 76 14.727 12.320 1.708 1.00 98.88 O +ATOM 2611 CG2 THR C 76 17.094 14.383 3.775 1.00 98.88 C +ATOM 2612 OG1 THR C 76 18.125 12.352 4.570 1.00 98.88 O +ATOM 2613 N LEU C 77 14.000 13.680 3.268 1.00 98.94 N +ATOM 2614 CA LEU C 77 13.195 14.539 2.408 1.00 98.94 C +ATOM 2615 C LEU C 77 13.789 15.938 2.328 1.00 98.94 C +ATOM 2616 CB LEU C 77 11.750 14.609 2.922 1.00 98.94 C +ATOM 2617 O LEU C 77 14.102 16.547 3.355 1.00 98.94 O +ATOM 2618 CG LEU C 77 10.797 15.500 2.137 1.00 98.94 C +ATOM 2619 CD1 LEU C 77 10.492 14.883 0.774 1.00 98.94 C +ATOM 2620 CD2 LEU C 77 9.508 15.734 2.924 1.00 98.94 C +ATOM 2621 N THR C 78 13.930 16.391 1.148 1.00 98.94 N +ATOM 2622 CA THR C 78 14.469 17.734 0.947 1.00 98.94 C +ATOM 2623 C THR C 78 13.484 18.609 0.170 1.00 98.94 C +ATOM 2624 CB THR C 78 15.812 17.688 0.201 1.00 98.94 C +ATOM 2625 O THR C 78 12.898 18.156 -0.818 1.00 98.94 O +ATOM 2626 CG2 THR C 78 16.391 19.094 0.016 1.00 98.94 C +ATOM 2627 OG1 THR C 78 16.750 16.891 0.954 1.00 98.94 O +ATOM 2628 N ILE C 79 13.219 19.766 0.671 1.00 98.88 N +ATOM 2629 CA ILE C 79 12.523 20.844 -0.041 1.00 98.88 C +ATOM 2630 C ILE C 79 13.516 21.938 -0.405 1.00 98.88 C +ATOM 2631 CB ILE C 79 11.359 21.422 0.798 1.00 98.88 C +ATOM 2632 O ILE C 79 14.008 22.656 0.472 1.00 98.88 O +ATOM 2633 CG1 ILE C 79 10.523 20.281 1.406 1.00 98.88 C +ATOM 2634 CG2 ILE C 79 10.492 22.344 -0.054 1.00 98.88 C +ATOM 2635 CD1 ILE C 79 9.508 20.750 2.432 1.00 98.88 C +ATOM 2636 N SER C 80 13.844 22.094 -1.650 1.00 98.81 N +ATOM 2637 CA SER C 80 14.945 22.953 -2.092 1.00 98.81 C +ATOM 2638 C SER C 80 14.672 24.422 -1.784 1.00 98.81 C +ATOM 2639 CB SER C 80 15.195 22.766 -3.590 1.00 98.81 C +ATOM 2640 O SER C 80 15.586 25.156 -1.432 1.00 98.81 O +ATOM 2641 OG SER C 80 14.016 23.047 -4.332 1.00 98.81 O +ATOM 2642 N SER C 81 13.469 24.859 -1.946 1.00 98.62 N +ATOM 2643 CA SER C 81 13.031 26.219 -1.671 1.00 98.62 C +ATOM 2644 C SER C 81 11.586 26.250 -1.195 1.00 98.62 C +ATOM 2645 CB SER C 81 13.188 27.094 -2.916 1.00 98.62 C +ATOM 2646 O SER C 81 10.656 26.047 -1.986 1.00 98.62 O +ATOM 2647 OG SER C 81 12.875 28.453 -2.623 1.00 98.62 O +ATOM 2648 N LEU C 82 11.406 26.562 0.035 1.00 98.56 N +ATOM 2649 CA LEU C 82 10.086 26.516 0.651 1.00 98.56 C +ATOM 2650 C LEU C 82 9.172 27.578 0.053 1.00 98.56 C +ATOM 2651 CB LEU C 82 10.195 26.703 2.166 1.00 98.56 C +ATOM 2652 O LEU C 82 9.594 28.719 -0.171 1.00 98.56 O +ATOM 2653 CG LEU C 82 10.664 25.500 2.975 1.00 98.56 C +ATOM 2654 CD1 LEU C 82 11.125 25.938 4.363 1.00 98.56 C +ATOM 2655 CD2 LEU C 82 9.555 24.453 3.074 1.00 98.56 C +ATOM 2656 N GLU C 83 7.949 27.188 -0.209 1.00 98.50 N +ATOM 2657 CA GLU C 83 6.848 28.094 -0.518 1.00 98.50 C +ATOM 2658 C GLU C 83 5.879 28.203 0.658 1.00 98.50 C +ATOM 2659 CB GLU C 83 6.102 27.625 -1.770 1.00 98.50 C +ATOM 2660 O GLU C 83 5.867 27.344 1.544 1.00 98.50 O +ATOM 2661 CG GLU C 83 6.973 27.547 -3.016 1.00 98.50 C +ATOM 2662 CD GLU C 83 7.434 28.922 -3.500 1.00 98.50 C +ATOM 2663 OE1 GLU C 83 8.477 28.984 -4.195 1.00 98.50 O +ATOM 2664 OE2 GLU C 83 6.754 29.922 -3.186 1.00 98.50 O +ATOM 2665 N PRO C 84 5.066 29.281 0.666 1.00 97.75 N +ATOM 2666 CA PRO C 84 4.160 29.500 1.796 1.00 97.75 C +ATOM 2667 C PRO C 84 3.240 28.312 2.049 1.00 97.75 C +ATOM 2668 CB PRO C 84 3.354 30.734 1.371 1.00 97.75 C +ATOM 2669 O PRO C 84 2.922 28.000 3.203 1.00 97.75 O +ATOM 2670 CG PRO C 84 4.285 31.516 0.509 1.00 97.75 C +ATOM 2671 CD PRO C 84 5.117 30.562 -0.298 1.00 97.75 C +ATOM 2672 N GLU C 85 2.926 27.609 1.064 1.00 97.94 N +ATOM 2673 CA GLU C 85 1.979 26.500 1.217 1.00 97.94 C +ATOM 2674 C GLU C 85 2.674 25.250 1.731 1.00 97.94 C +ATOM 2675 CB GLU C 85 1.276 26.219 -0.112 1.00 97.94 C +ATOM 2676 O GLU C 85 2.020 24.250 2.012 1.00 97.94 O +ATOM 2677 CG GLU C 85 2.219 25.781 -1.223 1.00 97.94 C +ATOM 2678 CD GLU C 85 2.637 26.906 -2.141 1.00 97.94 C +ATOM 2679 OE1 GLU C 85 2.869 26.672 -3.346 1.00 97.94 O +ATOM 2680 OE2 GLU C 85 2.734 28.062 -1.650 1.00 97.94 O +ATOM 2681 N ASP C 86 3.992 25.250 1.881 1.00 98.56 N +ATOM 2682 CA ASP C 86 4.750 24.062 2.260 1.00 98.56 C +ATOM 2683 C ASP C 86 4.832 23.922 3.779 1.00 98.56 C +ATOM 2684 CB ASP C 86 6.156 24.109 1.659 1.00 98.56 C +ATOM 2685 O ASP C 86 5.324 22.906 4.289 1.00 98.56 O +ATOM 2686 CG ASP C 86 6.160 23.969 0.147 1.00 98.56 C +ATOM 2687 OD1 ASP C 86 5.207 23.375 -0.414 1.00 98.56 O +ATOM 2688 OD2 ASP C 86 7.125 24.438 -0.489 1.00 98.56 O +ATOM 2689 N PHE C 87 4.461 24.906 4.574 1.00 98.50 N +ATOM 2690 CA PHE C 87 4.473 24.828 6.027 1.00 98.50 C +ATOM 2691 C PHE C 87 3.355 23.906 6.523 1.00 98.50 C +ATOM 2692 CB PHE C 87 4.332 26.219 6.652 1.00 98.50 C +ATOM 2693 O PHE C 87 2.176 24.266 6.445 1.00 98.50 O +ATOM 2694 CG PHE C 87 5.473 27.141 6.328 1.00 98.50 C +ATOM 2695 CD1 PHE C 87 6.660 27.078 7.039 1.00 98.50 C +ATOM 2696 CD2 PHE C 87 5.352 28.078 5.305 1.00 98.50 C +ATOM 2697 CE1 PHE C 87 7.715 27.938 6.742 1.00 98.50 C +ATOM 2698 CE2 PHE C 87 6.402 28.938 5.000 1.00 98.50 C +ATOM 2699 CZ PHE C 87 7.582 28.875 5.719 1.00 98.50 C +ATOM 2700 N ALA C 88 3.768 22.781 6.973 1.00 98.62 N +ATOM 2701 CA ALA C 88 2.904 21.641 7.305 1.00 98.62 C +ATOM 2702 C ALA C 88 3.646 20.625 8.156 1.00 98.62 C +ATOM 2703 CB ALA C 88 2.377 20.984 6.031 1.00 98.62 C +ATOM 2704 O ALA C 88 4.754 20.875 8.633 1.00 98.62 O +ATOM 2705 N VAL C 89 2.973 19.562 8.469 1.00 98.81 N +ATOM 2706 CA VAL C 89 3.629 18.422 9.094 1.00 98.81 C +ATOM 2707 C VAL C 89 3.953 17.359 8.031 1.00 98.81 C +ATOM 2708 CB VAL C 89 2.754 17.797 10.203 1.00 98.81 C +ATOM 2709 O VAL C 89 3.137 17.094 7.148 1.00 98.81 O +ATOM 2710 CG1 VAL C 89 3.506 16.672 10.922 1.00 98.81 C +ATOM 2711 CG2 VAL C 89 2.316 18.875 11.203 1.00 98.81 C +ATOM 2712 N TYR C 90 5.148 16.797 8.109 1.00 98.94 N +ATOM 2713 CA TYR C 90 5.602 15.781 7.164 1.00 98.94 C +ATOM 2714 C TYR C 90 5.828 14.445 7.863 1.00 98.94 C +ATOM 2715 CB TYR C 90 6.891 16.234 6.469 1.00 98.94 C +ATOM 2716 O TYR C 90 6.406 14.391 8.953 1.00 98.94 O +ATOM 2717 CG TYR C 90 6.711 17.438 5.582 1.00 98.94 C +ATOM 2718 CD1 TYR C 90 6.547 17.297 4.207 1.00 98.94 C +ATOM 2719 CD2 TYR C 90 6.699 18.719 6.113 1.00 98.94 C +ATOM 2720 CE1 TYR C 90 6.383 18.406 3.381 1.00 98.94 C +ATOM 2721 CE2 TYR C 90 6.535 19.844 5.301 1.00 98.94 C +ATOM 2722 OH TYR C 90 6.215 20.766 3.127 1.00 98.94 O +ATOM 2723 CZ TYR C 90 6.379 19.672 3.938 1.00 98.94 C +ATOM 2724 N TYR C 91 5.344 13.391 7.281 1.00 98.94 N +ATOM 2725 CA TYR C 91 5.477 12.047 7.836 1.00 98.94 C +ATOM 2726 C TYR C 91 6.195 11.125 6.863 1.00 98.94 C +ATOM 2727 CB TYR C 91 4.102 11.477 8.188 1.00 98.94 C +ATOM 2728 O TYR C 91 5.957 11.180 5.656 1.00 98.94 O +ATOM 2729 CG TYR C 91 3.373 12.250 9.258 1.00 98.94 C +ATOM 2730 CD1 TYR C 91 3.582 11.969 10.609 1.00 98.94 C +ATOM 2731 CD2 TYR C 91 2.479 13.258 8.930 1.00 98.94 C +ATOM 2732 CE1 TYR C 91 2.912 12.680 11.602 1.00 98.94 C +ATOM 2733 CE2 TYR C 91 1.804 13.977 9.914 1.00 98.94 C +ATOM 2734 OH TYR C 91 1.362 14.383 12.227 1.00 98.94 O +ATOM 2735 CZ TYR C 91 2.027 13.680 11.242 1.00 98.94 C +ATOM 2736 N CYS C 92 7.137 10.328 7.340 1.00 98.94 N +ATOM 2737 CA CYS C 92 7.574 9.156 6.590 1.00 98.94 C +ATOM 2738 C CYS C 92 6.785 7.922 7.004 1.00 98.94 C +ATOM 2739 CB CYS C 92 9.070 8.914 6.801 1.00 98.94 C +ATOM 2740 O CYS C 92 6.203 7.883 8.086 1.00 98.94 O +ATOM 2741 SG CYS C 92 9.508 8.516 8.508 1.00 98.94 S +ATOM 2742 N GLN C 93 6.629 6.918 6.137 1.00 98.75 N +ATOM 2743 CA GLN C 93 5.887 5.676 6.320 1.00 98.75 C +ATOM 2744 C GLN C 93 6.551 4.520 5.578 1.00 98.75 C +ATOM 2745 CB GLN C 93 4.438 5.836 5.852 1.00 98.75 C +ATOM 2746 O GLN C 93 6.965 4.672 4.426 1.00 98.75 O +ATOM 2747 CG GLN C 93 3.582 4.594 6.062 1.00 98.75 C +ATOM 2748 CD GLN C 93 3.494 3.725 4.824 1.00 98.75 C +ATOM 2749 NE2 GLN C 93 3.508 2.410 5.023 1.00 98.75 N +ATOM 2750 OE1 GLN C 93 3.416 4.227 3.699 1.00 98.75 O +ATOM 2751 N HIS C 94 6.770 3.383 6.254 1.00 97.81 N +ATOM 2752 CA HIS C 94 7.336 2.252 5.523 1.00 97.81 C +ATOM 2753 C HIS C 94 6.273 1.196 5.238 1.00 97.81 C +ATOM 2754 CB HIS C 94 8.492 1.634 6.309 1.00 97.81 C +ATOM 2755 O HIS C 94 5.262 1.121 5.938 1.00 97.81 O +ATOM 2756 CG HIS C 94 8.055 0.700 7.391 1.00 97.81 C +ATOM 2757 CD2 HIS C 94 7.875 0.898 8.719 1.00 97.81 C +ATOM 2758 ND1 HIS C 94 7.742 -0.621 7.152 1.00 97.81 N +ATOM 2759 CE1 HIS C 94 7.391 -1.196 8.289 1.00 97.81 C +ATOM 2760 NE2 HIS C 94 7.465 -0.296 9.258 1.00 97.81 N +ATOM 2761 N SER C 95 6.531 0.409 4.227 1.00 94.62 N +ATOM 2762 CA SER C 95 5.629 -0.674 3.850 1.00 94.62 C +ATOM 2763 C SER C 95 6.391 -1.977 3.627 1.00 94.62 C +ATOM 2764 CB SER C 95 4.848 -0.307 2.588 1.00 94.62 C +ATOM 2765 O SER C 95 5.961 -2.826 2.846 1.00 94.62 O +ATOM 2766 OG SER C 95 5.730 0.001 1.522 1.00 94.62 O +ATOM 2767 N ARG C 96 7.551 -2.186 4.258 1.00 92.25 N +ATOM 2768 CA ARG C 96 8.391 -3.365 4.070 1.00 92.25 C +ATOM 2769 C ARG C 96 7.773 -4.590 4.742 1.00 92.25 C +ATOM 2770 CB ARG C 96 9.797 -3.119 4.621 1.00 92.25 C +ATOM 2771 O ARG C 96 7.859 -5.699 4.219 1.00 92.25 O +ATOM 2772 CG ARG C 96 10.711 -4.328 4.531 1.00 92.25 C +ATOM 2773 CD ARG C 96 10.938 -4.758 3.088 1.00 92.25 C +ATOM 2774 NE ARG C 96 11.781 -5.945 3.006 1.00 92.25 N +ATOM 2775 NH1 ARG C 96 10.031 -7.445 3.146 1.00 92.25 N +ATOM 2776 NH2 ARG C 96 12.180 -8.211 2.953 1.00 92.25 N +ATOM 2777 CZ ARG C 96 11.328 -7.199 3.035 1.00 92.25 C +ATOM 2778 N ASP C 97 7.238 -4.344 5.926 1.00 91.56 N +ATOM 2779 CA ASP C 97 6.633 -5.406 6.727 1.00 91.56 C +ATOM 2780 C ASP C 97 5.430 -4.887 7.508 1.00 91.56 C +ATOM 2781 CB ASP C 97 7.664 -6.012 7.684 1.00 91.56 C +ATOM 2782 O ASP C 97 5.180 -3.682 7.543 1.00 91.56 O +ATOM 2783 CG ASP C 97 8.797 -6.715 6.965 1.00 91.56 C +ATOM 2784 OD1 ASP C 97 8.562 -7.328 5.898 1.00 91.56 O +ATOM 2785 OD2 ASP C 97 9.945 -6.664 7.469 1.00 91.56 O +ATOM 2786 N LEU C 98 4.621 -5.871 8.039 1.00 93.81 N +ATOM 2787 CA LEU C 98 3.531 -5.496 8.938 1.00 93.81 C +ATOM 2788 C LEU C 98 4.039 -5.316 10.359 1.00 93.81 C +ATOM 2789 CB LEU C 98 2.428 -6.559 8.906 1.00 93.81 C +ATOM 2790 O LEU C 98 4.922 -6.051 10.812 1.00 93.81 O +ATOM 2791 CG LEU C 98 1.645 -6.684 7.594 1.00 93.81 C +ATOM 2792 CD1 LEU C 98 0.698 -7.875 7.656 1.00 93.81 C +ATOM 2793 CD2 LEU C 98 0.875 -5.398 7.309 1.00 93.81 C +ATOM 2794 N PRO C 99 3.504 -4.418 11.102 1.00 96.19 N +ATOM 2795 CA PRO C 99 2.521 -3.412 10.695 1.00 96.19 C +ATOM 2796 C PRO C 99 3.150 -2.264 9.906 1.00 96.19 C +ATOM 2797 CB PRO C 99 1.949 -2.916 12.023 1.00 96.19 C +ATOM 2798 O PRO C 99 4.344 -1.992 10.055 1.00 96.19 O +ATOM 2799 CG PRO C 99 3.084 -3.021 12.992 1.00 96.19 C +ATOM 2800 CD PRO C 99 3.887 -4.242 12.648 1.00 96.19 C +ATOM 2801 N LEU C 100 2.328 -1.625 9.062 1.00 97.06 N +ATOM 2802 CA LEU C 100 2.746 -0.380 8.430 1.00 97.06 C +ATOM 2803 C LEU C 100 2.826 0.750 9.445 1.00 97.06 C +ATOM 2804 CB LEU C 100 1.778 0.000 7.301 1.00 97.06 C +ATOM 2805 O LEU C 100 1.840 1.058 10.117 1.00 97.06 O +ATOM 2806 CG LEU C 100 1.395 -1.118 6.332 1.00 97.06 C +ATOM 2807 CD1 LEU C 100 0.431 -0.592 5.273 1.00 97.06 C +ATOM 2808 CD2 LEU C 100 2.639 -1.712 5.680 1.00 97.06 C +ATOM 2809 N THR C 101 4.035 1.346 9.594 1.00 98.19 N +ATOM 2810 CA THR C 101 4.168 2.383 10.609 1.00 98.19 C +ATOM 2811 C THR C 101 4.555 3.717 9.977 1.00 98.19 C +ATOM 2812 CB THR C 101 5.215 1.995 11.672 1.00 98.19 C +ATOM 2813 O THR C 101 5.176 3.746 8.914 1.00 98.19 O +ATOM 2814 CG2 THR C 101 4.809 0.719 12.406 1.00 98.19 C +ATOM 2815 OG1 THR C 101 6.480 1.784 11.031 1.00 98.19 O +ATOM 2816 N PHE C 102 4.137 4.781 10.625 1.00 98.75 N +ATOM 2817 CA PHE C 102 4.504 6.152 10.281 1.00 98.75 C +ATOM 2818 C PHE C 102 5.539 6.691 11.266 1.00 98.75 C +ATOM 2819 CB PHE C 102 3.268 7.055 10.273 1.00 98.75 C +ATOM 2820 O PHE C 102 5.617 6.234 12.406 1.00 98.75 O +ATOM 2821 CG PHE C 102 2.293 6.738 9.172 1.00 98.75 C +ATOM 2822 CD1 PHE C 102 2.283 7.484 8.000 1.00 98.75 C +ATOM 2823 CD2 PHE C 102 1.386 5.695 9.312 1.00 98.75 C +ATOM 2824 CE1 PHE C 102 1.382 7.191 6.977 1.00 98.75 C +ATOM 2825 CE2 PHE C 102 0.482 5.402 8.297 1.00 98.75 C +ATOM 2826 CZ PHE C 102 0.481 6.152 7.129 1.00 98.75 C +ATOM 2827 N GLY C 103 6.316 7.586 10.820 1.00 98.75 N +ATOM 2828 CA GLY C 103 7.117 8.367 11.750 1.00 98.75 C +ATOM 2829 C GLY C 103 6.289 9.305 12.602 1.00 98.75 C +ATOM 2830 O GLY C 103 5.086 9.461 12.383 1.00 98.75 O +ATOM 2831 N GLY C 104 7.020 9.961 13.586 1.00 98.25 N +ATOM 2832 CA GLY C 104 6.316 10.844 14.500 1.00 98.25 C +ATOM 2833 C GLY C 104 5.969 12.188 13.891 1.00 98.25 C +ATOM 2834 O GLY C 104 5.207 12.969 14.469 1.00 98.25 O +ATOM 2835 N GLY C 105 6.492 12.461 12.742 1.00 98.69 N +ATOM 2836 CA GLY C 105 6.230 13.711 12.055 1.00 98.69 C +ATOM 2837 C GLY C 105 7.289 14.766 12.305 1.00 98.69 C +ATOM 2838 O GLY C 105 7.906 14.789 13.367 1.00 98.69 O +ATOM 2839 N THR C 106 7.531 15.594 11.367 1.00 98.88 N +ATOM 2840 CA THR C 106 8.312 16.828 11.453 1.00 98.88 C +ATOM 2841 C THR C 106 7.465 18.031 11.086 1.00 98.88 C +ATOM 2842 CB THR C 106 9.555 16.766 10.547 1.00 98.88 C +ATOM 2843 O THR C 106 6.945 18.125 9.969 1.00 98.88 O +ATOM 2844 CG2 THR C 106 10.367 18.062 10.641 1.00 98.88 C +ATOM 2845 OG1 THR C 106 10.383 15.664 10.945 1.00 98.88 O +ATOM 2846 N LYS C 107 7.297 18.906 12.016 1.00 98.69 N +ATOM 2847 CA LYS C 107 6.551 20.125 11.758 1.00 98.69 C +ATOM 2848 C LYS C 107 7.457 21.203 11.164 1.00 98.69 C +ATOM 2849 CB LYS C 107 5.898 20.641 13.039 1.00 98.69 C +ATOM 2850 O LYS C 107 8.469 21.562 11.766 1.00 98.69 O +ATOM 2851 CG LYS C 107 4.988 21.844 12.836 1.00 98.69 C +ATOM 2852 CD LYS C 107 4.363 22.297 14.148 1.00 98.69 C +ATOM 2853 CE LYS C 107 3.432 23.484 13.945 1.00 98.69 C +ATOM 2854 NZ LYS C 107 2.824 23.938 15.227 1.00 98.69 N +ATOM 2855 N VAL C 108 7.125 21.641 10.031 1.00 98.75 N +ATOM 2856 CA VAL C 108 7.805 22.766 9.414 1.00 98.75 C +ATOM 2857 C VAL C 108 6.957 24.031 9.578 1.00 98.75 C +ATOM 2858 CB VAL C 108 8.102 22.516 7.918 1.00 98.75 C +ATOM 2859 O VAL C 108 5.863 24.125 9.008 1.00 98.75 O +ATOM 2860 CG1 VAL C 108 8.906 23.672 7.320 1.00 98.75 C +ATOM 2861 CG2 VAL C 108 8.836 21.188 7.742 1.00 98.75 C +ATOM 2862 N GLU C 109 7.457 24.969 10.297 1.00 98.19 N +ATOM 2863 CA GLU C 109 6.699 26.172 10.578 1.00 98.19 C +ATOM 2864 C GLU C 109 7.461 27.422 10.117 1.00 98.19 C +ATOM 2865 CB GLU C 109 6.387 26.281 12.070 1.00 98.19 C +ATOM 2866 O GLU C 109 8.672 27.359 9.898 1.00 98.19 O +ATOM 2867 CG GLU C 109 7.621 26.406 12.953 1.00 98.19 C +ATOM 2868 CD GLU C 109 7.297 26.422 14.438 1.00 98.19 C +ATOM 2869 OE1 GLU C 109 8.180 26.781 15.250 1.00 98.19 O +ATOM 2870 OE2 GLU C 109 6.156 26.062 14.797 1.00 98.19 O +ATOM 2871 N ILE C 110 6.703 28.484 9.930 1.00 95.75 N +ATOM 2872 CA ILE C 110 7.293 29.734 9.477 1.00 95.75 C +ATOM 2873 C ILE C 110 7.996 30.422 10.641 1.00 95.75 C +ATOM 2874 CB ILE C 110 6.230 30.672 8.859 1.00 95.75 C +ATOM 2875 O ILE C 110 7.445 30.516 11.742 1.00 95.75 O +ATOM 2876 CG1 ILE C 110 5.641 30.047 7.590 1.00 95.75 C +ATOM 2877 CG2 ILE C 110 6.832 32.031 8.555 1.00 95.75 C +ATOM 2878 CD1 ILE C 110 4.465 30.812 7.004 1.00 95.75 C +ATOM 2879 N LYS C 111 9.164 30.875 10.398 1.00 92.38 N +ATOM 2880 CA LYS C 111 9.906 31.656 11.391 1.00 92.38 C +ATOM 2881 C LYS C 111 9.328 33.062 11.539 1.00 92.38 C +ATOM 2882 CB LYS C 111 11.391 31.734 11.000 1.00 92.38 C +ATOM 2883 O LYS C 111 8.828 33.625 10.570 1.00 92.38 O +ATOM 2884 CG LYS C 111 12.289 32.281 12.109 1.00 92.38 C +ATOM 2885 CD LYS C 111 13.750 32.250 11.695 1.00 92.38 C +ATOM 2886 CE LYS C 111 14.641 32.906 12.750 1.00 92.38 C +ATOM 2887 NZ LYS C 111 16.078 32.875 12.352 1.00 92.38 N +TER 2888 LYS C 111 +ENDMDL +END diff --git a/Example/5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000_15_15.pml b/Example/5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000_15_15.pml new file mode 100644 index 0000000..f282c78 --- /dev/null +++ b/Example/5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000_15_15.pml @@ -0,0 +1,22 @@ +# Chn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom nres1 nres2 dist1 dist2 Model +# A B 15 15 asym 0.581843 0.743246 0.727856 0.840 0.743246 0.2742 0.6170 0.5646 120 259 237 4.05 5.95 5.71 117 120 58 54 5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000 +alias color_A_B, color gray80, all; color magenta, chain A and resi 3-119; color marine, chain B and resi 1-120 + +# B A 15 15 asym 0.656789 0.788256 0.780388 0.840 0.709500 0.2742 0.6409 0.6250 124 259 245 4.12 5.95 5.80 120 125 54 58 5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000 +# A B 15 15 max 0.656789 0.788256 0.780388 0.840 0.743246 0.2742 0.6409 0.5948 124 259 245 4.12 5.95 5.80 125 120 58 54 5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000 +alias color_B_A, color gray80, all; color marine, chain B and resi 1-120; color magenta, chain A and resi 1-125 + +# A C 15 15 asym 0.502334 0.690753 0.671784 0.840 0.690753 0.1153 0.5299 0.5234 111 250 227 3.88 5.85 5.59 116 111 39 42 5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000 +alias color_A_C, color gray80, all; color magenta, chain A and resi 3-118; color lime, chain C and resi 1-111 + +# C A 15 15 asym 0.631856 0.762479 0.753616 0.840 0.690884 0.1153 0.6041 0.6212 125 250 236 4.14 5.85 5.70 111 125 42 39 5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000 +# A C 15 15 max 0.631856 0.762479 0.753616 0.840 0.690884 0.1153 0.6041 0.5723 125 250 236 4.14 5.85 5.70 125 111 39 42 5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000 +alias color_C_A, color gray80, all; color lime, chain C and resi 1-111; color magenta, chain A and resi 1-125 + +# B C 15 15 asym 0.853265 0.924288 0.924288 0.840 0.924288 0.5348 0.8645 0.7453 111 231 231 3.88 5.64 5.64 120 111 73 69 5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000 +alias color_B_C, color gray80, all; color marine, chain B and resi 1-120; color lime, chain C and resi 1-111 + +# C B 15 15 asym 0.863113 0.923924 0.923924 0.840 0.923924 0.5348 0.8976 0.7608 120 231 231 4.05 5.64 5.64 111 120 69 73 5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000 +# B C 15 15 max 0.863113 0.924288 0.924288 0.840 0.924288 0.5348 0.8976 0.7531 120 231 231 4.05 5.64 5.64 120 111 73 69 5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000 +alias color_C_B, color gray80, all; color lime, chain C and resi 1-111; color marine, chain B and resi 1-120 + diff --git a/Example/5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000_15_15.txt b/Example/5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000_15_15.txt new file mode 100644 index 0000000..d5f3928 --- /dev/null +++ b/Example/5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000_15_15.txt @@ -0,0 +1,14 @@ + +Chn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom nres1 nres2 dist1 dist2 Model +A B 15 15 asym 0.581843 0.743246 0.727856 0.840 0.743246 0.2742 0.6170 0.5646 120 259 237 4.05 5.95 5.71 117 120 58 54 5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000 +B A 15 15 asym 0.656789 0.788256 0.780388 0.840 0.709500 0.2742 0.6409 0.6250 124 259 245 4.12 5.95 5.80 120 125 54 58 5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000 +A B 15 15 max 0.656789 0.788256 0.780388 0.840 0.743246 0.2742 0.6409 0.5948 124 259 245 4.12 5.95 5.80 125 120 58 54 5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000 + +A C 15 15 asym 0.502334 0.690753 0.671784 0.840 0.690753 0.1153 0.5299 0.5234 111 250 227 3.88 5.85 5.59 116 111 39 42 5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000 +C A 15 15 asym 0.631856 0.762479 0.753616 0.840 0.690884 0.1153 0.6041 0.6212 125 250 236 4.14 5.85 5.70 111 125 42 39 5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000 +A C 15 15 max 0.631856 0.762479 0.753616 0.840 0.690884 0.1153 0.6041 0.5723 125 250 236 4.14 5.85 5.70 125 111 39 42 5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000 + +B C 15 15 asym 0.853265 0.924288 0.924288 0.840 0.924288 0.5348 0.8645 0.7453 111 231 231 3.88 5.64 5.64 120 111 73 69 5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000 +C B 15 15 asym 0.863113 0.923924 0.923924 0.840 0.923924 0.5348 0.8976 0.7608 120 231 231 4.05 5.64 5.64 111 120 69 73 5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000 +B C 15 15 max 0.863113 0.924288 0.924288 0.840 0.924288 0.5348 0.8976 0.7531 120 231 231 4.05 5.64 5.64 120 111 73 69 5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000 + diff --git a/Example/5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000_15_15_byres.txt b/Example/5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000_15_15_byres.txt new file mode 100644 index 0000000..0e72c46 --- /dev/null +++ b/Example/5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000_15_15_byres.txt @@ -0,0 +1,741 @@ +i AlignChn ScoredChain AlignResNum AlignResType AlignRespLDDT n0chn n0dom n0res d0chn d0dom d0res ipTM_pae ipSAE_d0chn ipSAE_d0dom ipSAE +1 A B 1 GLY 48.28 259 237 0 5.949 5.708 1.039 0.0419 0.0000 0.0000 0.0000 +2 A B 2 SER 59.41 259 237 0 5.949 5.708 1.039 0.0475 0.0000 0.0000 0.0000 +3 A B 3 TRP 72.56 259 237 3 5.949 5.708 1.039 0.0843 0.1406 0.1310 0.0050 +4 A B 4 ASN 84.62 259 237 95 5.949 5.708 3.543 0.1969 0.2172 0.2038 0.0911 +5 A B 5 PRO 91.19 259 237 120 5.949 5.708 4.050 0.4029 0.4029 0.3839 0.2429 +6 A B 6 PRO 95.12 259 237 120 5.949 5.708 4.050 0.5527 0.5527 0.5331 0.3720 +7 A B 7 THR 96.94 259 237 120 5.949 5.708 4.050 0.5850 0.5850 0.5658 0.4034 +8 A B 8 PHE 98.31 259 237 120 5.949 5.708 4.050 0.6737 0.6737 0.6560 0.4963 +9 A B 9 SER 98.31 259 237 120 5.949 5.708 4.050 0.5378 0.5378 0.5182 0.3591 +10 A B 10 PRO 98.50 259 237 120 5.949 5.708 4.050 0.6099 0.6099 0.5909 0.4273 +11 A B 11 ALA 98.56 259 237 120 5.949 5.708 4.050 0.6223 0.6223 0.6036 0.4409 +12 A B 12 LEU 98.75 259 237 120 5.949 5.708 4.050 0.6323 0.6323 0.6136 0.4510 +13 A B 13 LEU 98.69 259 237 120 5.949 5.708 4.050 0.6547 0.6547 0.6366 0.4753 +14 A B 14 VAL 98.56 259 237 120 5.949 5.708 4.050 0.6540 0.6540 0.6358 0.4741 +15 A B 15 VAL 98.31 259 237 120 5.949 5.708 4.050 0.6268 0.6268 0.6080 0.4443 +16 A B 16 THR 97.75 259 237 120 5.949 5.708 4.050 0.5719 0.5719 0.5522 0.3881 +17 A B 17 GLU 97.75 259 237 120 5.949 5.708 4.050 0.6132 0.6132 0.5940 0.4292 +18 A B 18 GLY 97.56 259 237 120 5.949 5.708 4.050 0.5912 0.5912 0.5718 0.4079 +19 A B 19 ASP 98.06 259 237 120 5.949 5.708 4.050 0.5790 0.5790 0.5595 0.3959 +20 A B 20 ASN 98.56 259 237 120 5.949 5.708 4.050 0.6326 0.6326 0.6139 0.4504 +21 A B 21 ALA 98.75 259 237 120 5.949 5.708 4.050 0.6519 0.6519 0.6336 0.4715 +22 A B 22 THR 98.75 259 237 120 5.949 5.708 4.050 0.6777 0.6777 0.6600 0.5004 +23 A B 23 PHE 98.81 259 237 120 5.949 5.708 4.050 0.7204 0.7204 0.7040 0.5514 +24 A B 24 THR 98.75 259 237 120 5.949 5.708 4.050 0.6899 0.6899 0.6726 0.5152 +25 A B 25 CYS 97.94 259 237 120 5.949 5.708 4.050 0.6741 0.6741 0.6565 0.4978 +26 A B 26 SER 96.31 259 237 120 5.949 5.708 4.050 0.5785 0.5785 0.5591 0.3965 +27 A B 27 PHE 92.62 259 237 120 5.949 5.708 4.050 0.4151 0.4151 0.3959 0.2525 +28 A B 28 SER 86.12 259 237 120 5.949 5.708 4.050 0.2453 0.2453 0.2307 0.1329 +29 A B 29 ASN 76.06 259 237 8 5.949 5.708 1.039 0.0995 0.1609 0.1501 0.0058 +30 A B 30 THR 70.38 259 237 1 5.949 5.708 1.039 0.0809 0.1376 0.1281 0.0048 +31 A B 31 SER 65.88 259 237 4 5.949 5.708 1.039 0.0828 0.1535 0.1431 0.0055 +32 A B 32 GLU 73.38 259 237 95 5.949 5.708 3.543 0.1843 0.2011 0.1885 0.0836 +33 A B 33 SER 78.62 259 237 120 5.949 5.708 4.050 0.3017 0.3017 0.2857 0.1732 +34 A B 34 PHE 85.50 259 237 120 5.949 5.708 4.050 0.4442 0.4442 0.4252 0.2799 +35 A B 35 VAL 88.62 259 237 120 5.949 5.708 4.050 0.5460 0.5460 0.5268 0.3691 +36 A B 36 LEU 92.88 259 237 120 5.949 5.708 4.050 0.6791 0.6791 0.6618 0.5054 +37 A B 37 ASN 94.56 259 237 120 5.949 5.708 4.050 0.6827 0.6827 0.6654 0.5094 +38 A B 38 TRP 96.69 259 237 120 5.949 5.708 4.050 0.7432 0.7432 0.7279 0.5815 +39 A B 39 TYR 95.44 259 237 120 5.949 5.708 4.050 0.7283 0.7283 0.7124 0.5627 +40 A B 40 ARG 95.38 259 237 120 5.949 5.708 4.050 0.6466 0.6466 0.6287 0.4710 +41 A B 41 MET 92.75 259 237 120 5.949 5.708 4.050 0.4907 0.4907 0.4715 0.3195 +42 A B 42 SER 82.88 259 237 120 5.949 5.708 4.050 0.3062 0.3062 0.2901 0.1764 +43 A B 43 PRO 79.19 259 237 120 5.949 5.708 4.050 0.3050 0.3050 0.2888 0.1747 +44 A B 44 SER 79.25 259 237 119 5.949 5.708 4.031 0.2799 0.2812 0.2656 0.1569 +45 A B 45 ASN 77.88 259 237 119 5.949 5.708 4.031 0.3091 0.3106 0.2944 0.1786 +46 A B 46 GLN 81.06 259 237 120 5.949 5.708 4.050 0.3433 0.3433 0.3264 0.2042 +47 A B 47 THR 85.50 259 237 120 5.949 5.708 4.050 0.4576 0.4576 0.4388 0.2927 +48 A B 48 ASP 89.25 259 237 120 5.949 5.708 4.050 0.5689 0.5689 0.5501 0.3935 +49 A B 49 LYS 92.06 259 237 120 5.949 5.708 4.050 0.7109 0.7109 0.6945 0.5427 +50 A B 50 LEU 93.75 259 237 120 5.949 5.708 4.050 0.7380 0.7380 0.7224 0.5749 +51 A B 51 ALA 94.25 259 237 120 5.949 5.708 4.050 0.7119 0.7119 0.6954 0.5430 +52 A B 52 ALA 93.25 259 237 120 5.949 5.708 4.050 0.6771 0.6771 0.6598 0.5038 +53 A B 53 PHE 91.69 259 237 120 5.949 5.708 4.050 0.6670 0.6670 0.6493 0.4911 +54 A B 54 PRO 88.31 259 237 120 5.949 5.708 4.050 0.6060 0.6060 0.5870 0.4250 +55 A B 55 GLU 88.31 259 237 120 5.949 5.708 4.050 0.6018 0.6018 0.5827 0.4201 +56 A B 56 ASP 83.81 259 237 120 5.949 5.708 4.050 0.5334 0.5334 0.5138 0.3549 +57 A B 57 ARG 83.31 259 237 120 5.949 5.708 4.050 0.5346 0.5346 0.5151 0.3569 +58 A B 58 SER 88.44 259 237 120 5.949 5.708 4.050 0.6542 0.6542 0.6364 0.4786 +59 A B 59 GLN 91.12 259 237 120 5.949 5.708 4.050 0.6922 0.6922 0.6756 0.5250 +60 A B 60 PRO 94.25 259 237 120 5.949 5.708 4.050 0.7403 0.7403 0.7251 0.5818 +61 A B 61 GLY 87.44 259 237 120 5.949 5.708 4.050 0.5791 0.5791 0.5601 0.4006 +62 A B 62 GLN 88.25 259 237 120 5.949 5.708 4.050 0.5931 0.5931 0.5742 0.4143 +63 A B 63 ASP 92.75 259 237 120 5.949 5.708 4.050 0.6794 0.6794 0.6621 0.5055 +64 A B 64 SER 92.75 259 237 120 5.949 5.708 4.050 0.6939 0.6939 0.6767 0.5195 +65 A B 65 ARG 97.25 259 237 120 5.949 5.708 4.050 0.7141 0.7141 0.6975 0.5430 +66 A B 66 PHE 97.06 259 237 120 5.949 5.708 4.050 0.7376 0.7376 0.7219 0.5727 +67 A B 67 ARG 96.81 259 237 120 5.949 5.708 4.050 0.5991 0.5991 0.5801 0.4182 +68 A B 68 VAL 97.19 259 237 120 5.949 5.708 4.050 0.7027 0.7027 0.6857 0.5296 +69 A B 69 THR 96.50 259 237 120 5.949 5.708 4.050 0.6708 0.6708 0.6530 0.4935 +70 A B 70 GLN 94.88 259 237 120 5.949 5.708 4.050 0.6704 0.6704 0.6525 0.4919 +71 A B 71 LEU 96.00 259 237 120 5.949 5.708 4.050 0.6318 0.6318 0.6131 0.4505 +72 A B 72 PRO 94.44 259 237 120 5.949 5.708 4.050 0.5077 0.5077 0.4878 0.3292 +73 A B 73 ASN 92.38 259 237 120 5.949 5.708 4.050 0.4917 0.4917 0.4718 0.3153 +74 A B 74 GLY 90.50 259 237 120 5.949 5.708 4.050 0.4666 0.4666 0.4469 0.2943 +75 A B 75 ARG 92.75 259 237 120 5.949 5.708 4.050 0.4332 0.4332 0.4140 0.2675 +76 A B 76 ASP 96.19 259 237 120 5.949 5.708 4.050 0.6307 0.6307 0.6120 0.4491 +77 A B 77 PHE 97.75 259 237 120 5.949 5.708 4.050 0.7190 0.7190 0.7026 0.5495 +78 A B 78 HIS 98.50 259 237 120 5.949 5.708 4.050 0.6923 0.6923 0.6751 0.5178 +79 A B 79 MET 98.50 259 237 120 5.949 5.708 4.050 0.6600 0.6600 0.6419 0.4803 +80 A B 80 SER 98.56 259 237 120 5.949 5.708 4.050 0.6171 0.6171 0.5983 0.4356 +81 A B 81 VAL 98.44 259 237 120 5.949 5.708 4.050 0.6229 0.6229 0.6040 0.4409 +82 A B 82 VAL 98.38 259 237 120 5.949 5.708 4.050 0.6014 0.6014 0.5824 0.4205 +83 A B 83 ARG 97.94 259 237 120 5.949 5.708 4.050 0.5722 0.5722 0.5528 0.3901 +84 A B 84 ALA 98.44 259 237 120 5.949 5.708 4.050 0.6518 0.6518 0.6335 0.4714 +85 A B 85 ARG 98.06 259 237 120 5.949 5.708 4.050 0.6344 0.6344 0.6158 0.4526 +86 A B 86 ARG 97.81 259 237 120 5.949 5.708 4.050 0.6110 0.6110 0.5921 0.4292 +87 A B 87 ASN 95.62 259 237 120 5.949 5.708 4.050 0.5907 0.5907 0.5716 0.4101 +88 A B 88 ASP 97.38 259 237 120 5.949 5.708 4.050 0.6969 0.6969 0.6798 0.5229 +89 A B 89 SER 97.88 259 237 120 5.949 5.708 4.050 0.6911 0.6911 0.6738 0.5162 +90 A B 90 GLY 97.62 259 237 120 5.949 5.708 4.050 0.5936 0.5936 0.5744 0.4122 +91 A B 91 THR 97.88 259 237 120 5.949 5.708 4.050 0.6955 0.6955 0.6786 0.5234 +92 A B 92 TYR 98.19 259 237 120 5.949 5.708 4.050 0.7418 0.7418 0.7263 0.5791 +93 A B 93 LEU 97.69 259 237 120 5.949 5.708 4.050 0.7006 0.7006 0.6838 0.5295 +94 A B 94 CYS 97.25 259 237 120 5.949 5.708 4.050 0.6343 0.6343 0.6160 0.4566 +95 A B 95 GLY 94.12 259 237 120 5.949 5.708 4.050 0.5850 0.5850 0.5660 0.4060 +96 A B 96 ALA 92.06 259 237 120 5.949 5.708 4.050 0.5926 0.5926 0.5736 0.4133 +97 A B 97 ILE 88.31 259 237 120 5.949 5.708 4.050 0.5187 0.5187 0.4995 0.3448 +98 A B 98 SER 83.62 259 237 120 5.949 5.708 4.050 0.4045 0.4045 0.3862 0.2496 +99 A B 99 LEU 77.25 259 237 119 5.949 5.708 4.031 0.2851 0.2863 0.2708 0.1617 +100 A B 100 ALA 72.50 259 237 81 5.949 5.708 3.211 0.1800 0.2131 0.2002 0.0765 +101 A B 101 PRO 67.69 259 237 76 5.949 5.708 3.081 0.1742 0.2117 0.1987 0.0694 +102 A B 102 LYS 72.12 259 237 104 5.949 5.708 3.736 0.2332 0.2501 0.2358 0.1207 +103 A B 103 ALA 75.25 259 237 120 5.949 5.708 4.050 0.3007 0.3007 0.2847 0.1724 +104 A B 104 GLN 83.88 259 237 120 5.949 5.708 4.050 0.3694 0.3694 0.3517 0.2222 +105 A B 105 ILE 85.50 259 237 120 5.949 5.708 4.050 0.4747 0.4747 0.4555 0.3052 +106 A B 106 LYS 90.75 259 237 120 5.949 5.708 4.050 0.5290 0.5290 0.5097 0.3529 +107 A B 107 GLU 94.31 259 237 120 5.949 5.708 4.050 0.6380 0.6380 0.6196 0.4585 +108 A B 108 SER 96.94 259 237 120 5.949 5.708 4.050 0.6826 0.6826 0.6653 0.5081 +109 A B 109 LEU 96.88 259 237 120 5.949 5.708 4.050 0.6035 0.6035 0.5846 0.4229 +110 A B 110 ARG 97.44 259 237 120 5.949 5.708 4.050 0.6271 0.6271 0.6084 0.4463 +111 A B 111 ALA 98.38 259 237 120 5.949 5.708 4.050 0.6506 0.6506 0.6325 0.4720 +112 A B 112 GLU 98.31 259 237 120 5.949 5.708 4.050 0.6576 0.6576 0.6395 0.4784 +113 A B 113 LEU 98.62 259 237 120 5.949 5.708 4.050 0.6923 0.6923 0.6751 0.5180 +114 A B 114 ARG 98.44 259 237 120 5.949 5.708 4.050 0.6374 0.6374 0.6189 0.4571 +115 A B 115 VAL 98.31 259 237 120 5.949 5.708 4.050 0.6430 0.6430 0.6245 0.4616 +116 A B 116 THR 97.62 259 237 120 5.949 5.708 4.050 0.4418 0.4418 0.4224 0.2742 +117 A B 117 GLU 94.81 259 237 118 5.949 5.708 4.013 0.2297 0.2313 0.2172 0.1217 +118 A B 118 ARG 89.06 259 237 76 5.949 5.708 3.081 0.1550 0.1771 0.1654 0.0549 +119 A B 119 ARG 77.12 259 237 5 5.949 5.708 1.039 0.0936 0.1450 0.1350 0.0051 +120 A B 120 ALA 68.56 259 237 0 5.949 5.708 1.039 0.0585 0.0000 0.0000 0.0000 +121 A B 121 GLU 62.84 259 237 0 5.949 5.708 1.039 0.0518 0.0000 0.0000 0.0000 +122 A B 122 VAL 60.25 259 237 0 5.949 5.708 1.039 0.0487 0.0000 0.0000 0.0000 +123 A B 123 PRO 58.25 259 237 0 5.949 5.708 1.039 0.0467 0.0000 0.0000 0.0000 +124 A B 124 THR 55.78 259 237 0 5.949 5.708 1.039 0.0430 0.0000 0.0000 0.0000 +125 A B 125 ALA 56.72 259 237 0 5.949 5.708 1.039 0.0406 0.0000 0.0000 0.0000 +126 A B 126 HIS 56.03 259 237 0 5.949 5.708 1.039 0.0399 0.0000 0.0000 0.0000 +127 A B 127 PRO 54.91 259 237 0 5.949 5.708 1.039 0.0398 0.0000 0.0000 0.0000 +128 A B 128 SER 54.72 259 237 0 5.949 5.708 1.039 0.0388 0.0000 0.0000 0.0000 +129 A B 129 PRO 55.03 259 237 0 5.949 5.708 1.039 0.0383 0.0000 0.0000 0.0000 +130 A B 130 SER 53.62 259 237 0 5.949 5.708 1.039 0.0377 0.0000 0.0000 0.0000 +131 A B 131 PRO 52.97 259 237 0 5.949 5.708 1.039 0.0368 0.0000 0.0000 0.0000 +132 A B 132 THR 50.88 259 237 0 5.949 5.708 1.039 0.0364 0.0000 0.0000 0.0000 +133 A B 133 SER 48.78 259 237 0 5.949 5.708 1.039 0.0362 0.0000 0.0000 0.0000 +134 A B 134 GLU 47.41 259 237 0 5.949 5.708 1.039 0.0357 0.0000 0.0000 0.0000 +135 A B 135 ASN 42.56 259 237 0 5.949 5.708 1.039 0.0354 0.0000 0.0000 0.0000 +136 A B 136 LEU 40.38 259 237 0 5.949 5.708 1.039 0.0352 0.0000 0.0000 0.0000 +137 A B 137 TYR 39.72 259 237 0 5.949 5.708 1.039 0.0352 0.0000 0.0000 0.0000 +138 A B 138 PHE 39.66 259 237 0 5.949 5.708 1.039 0.0349 0.0000 0.0000 0.0000 +139 A B 139 GLN 31.06 259 237 0 5.949 5.708 1.039 0.0347 0.0000 0.0000 0.0000 +1 A C 1 GLY 48.28 250 227 0 5.852 5.594 1.039 0.0417 0.0000 0.0000 0.0000 +2 A C 2 SER 59.41 250 227 0 5.852 5.594 1.039 0.0527 0.0000 0.0000 0.0000 +3 A C 3 TRP 72.56 250 227 7 5.852 5.594 1.039 0.0950 0.1375 0.1272 0.0050 +4 A C 4 ASN 84.62 250 227 91 5.852 5.594 3.452 0.1755 0.1875 0.1742 0.0748 +5 A C 5 PRO 91.19 250 227 111 5.852 5.594 3.878 0.3985 0.3985 0.3776 0.2285 +6 A C 6 PRO 95.12 250 227 111 5.852 5.594 3.878 0.5474 0.5474 0.5256 0.3515 +7 A C 7 THR 96.94 250 227 111 5.852 5.594 3.878 0.5633 0.5633 0.5416 0.3670 +8 A C 8 PHE 98.31 250 227 111 5.852 5.594 3.878 0.6280 0.6280 0.6073 0.4317 +9 A C 9 SER 98.31 250 227 111 5.852 5.594 3.878 0.5216 0.5216 0.4996 0.3279 +10 A C 10 PRO 98.50 250 227 111 5.852 5.594 3.878 0.5596 0.5596 0.5378 0.3629 +11 A C 11 ALA 98.56 250 227 111 5.852 5.594 3.878 0.5565 0.5565 0.5347 0.3605 +12 A C 12 LEU 98.75 250 227 111 5.852 5.594 3.878 0.5574 0.5574 0.5356 0.3612 +13 A C 13 LEU 98.69 250 227 111 5.852 5.594 3.878 0.5857 0.5857 0.5642 0.3879 +14 A C 14 VAL 98.56 250 227 111 5.852 5.594 3.878 0.5713 0.5713 0.5497 0.3746 +15 A C 15 VAL 98.31 250 227 111 5.852 5.594 3.878 0.5584 0.5584 0.5366 0.3618 +16 A C 16 THR 97.75 250 227 111 5.852 5.594 3.878 0.4756 0.4756 0.4539 0.2896 +17 A C 17 GLU 97.75 250 227 111 5.852 5.594 3.878 0.5410 0.5410 0.5191 0.3460 +18 A C 18 GLY 97.56 250 227 111 5.852 5.594 3.878 0.5118 0.5118 0.4900 0.3205 +19 A C 19 ASP 98.06 250 227 111 5.852 5.594 3.878 0.5218 0.5218 0.4999 0.3291 +20 A C 20 ASN 98.56 250 227 111 5.852 5.594 3.878 0.5575 0.5575 0.5358 0.3613 +21 A C 21 ALA 98.75 250 227 111 5.852 5.594 3.878 0.5878 0.5878 0.5664 0.3909 +22 A C 22 THR 98.75 250 227 111 5.852 5.594 3.878 0.6253 0.6253 0.6046 0.4292 +23 A C 23 PHE 98.81 250 227 111 5.852 5.594 3.878 0.6697 0.6697 0.6501 0.4778 +24 A C 24 THR 98.75 250 227 111 5.852 5.594 3.878 0.6608 0.6608 0.6410 0.4677 +25 A C 25 CYS 97.94 250 227 111 5.852 5.594 3.878 0.6335 0.6335 0.6130 0.4386 +26 A C 26 SER 96.31 250 227 111 5.852 5.594 3.878 0.5249 0.5249 0.5032 0.3332 +27 A C 27 PHE 92.62 250 227 111 5.852 5.594 3.878 0.3930 0.3930 0.3723 0.2253 +28 A C 28 SER 86.12 250 227 104 5.852 5.594 3.736 0.2069 0.2124 0.1979 0.1001 +29 A C 29 ASN 76.06 250 227 45 5.852 5.594 2.053 0.1330 0.1720 0.1597 0.0252 +30 A C 30 THR 70.38 250 227 34 5.852 5.594 1.509 0.1208 0.1737 0.1613 0.0139 +31 A C 31 SER 65.88 250 227 51 5.852 5.594 2.294 0.1409 0.1793 0.1665 0.0329 +32 A C 32 GLU 73.38 250 227 97 5.852 5.594 3.587 0.2226 0.2375 0.2223 0.1083 +33 A C 33 SER 78.62 250 227 111 5.852 5.594 3.878 0.3170 0.3170 0.2986 0.1740 +34 A C 34 PHE 85.50 250 227 111 5.852 5.594 3.878 0.4314 0.4314 0.4107 0.2588 +35 A C 35 VAL 88.62 250 227 111 5.852 5.594 3.878 0.5679 0.5679 0.5467 0.3750 +36 A C 36 LEU 92.88 250 227 111 5.852 5.594 3.878 0.6503 0.6503 0.6303 0.4579 +37 A C 37 ASN 94.56 250 227 111 5.852 5.594 3.878 0.6466 0.6466 0.6265 0.4540 +38 A C 38 TRP 96.69 250 227 111 5.852 5.594 3.878 0.6908 0.6908 0.6718 0.5023 +39 A C 39 TYR 95.44 250 227 111 5.852 5.594 3.878 0.6585 0.6585 0.6386 0.4659 +40 A C 40 ARG 95.38 250 227 111 5.852 5.594 3.878 0.5828 0.5828 0.5615 0.3878 +41 A C 41 MET 92.75 250 227 111 5.852 5.594 3.878 0.3782 0.3782 0.3578 0.2143 +42 A C 42 SER 82.88 250 227 111 5.852 5.594 3.878 0.2350 0.2350 0.2194 0.1200 +43 A C 43 PRO 79.19 250 227 110 5.852 5.594 3.858 0.2127 0.2134 0.1989 0.1063 +44 A C 44 SER 79.25 250 227 102 5.852 5.594 3.694 0.1868 0.1919 0.1784 0.0868 +45 A C 45 ASN 77.88 250 227 111 5.852 5.594 3.878 0.2295 0.2295 0.2141 0.1164 +46 A C 46 GLN 81.06 250 227 111 5.852 5.594 3.878 0.2371 0.2371 0.2214 0.1214 +47 A C 47 THR 85.50 250 227 111 5.852 5.594 3.878 0.3413 0.3413 0.3220 0.1892 +48 A C 48 ASP 89.25 250 227 111 5.852 5.594 3.878 0.4706 0.4706 0.4494 0.2891 +49 A C 49 LYS 92.06 250 227 111 5.852 5.594 3.878 0.6095 0.6095 0.5887 0.4145 +50 A C 50 LEU 93.75 250 227 111 5.852 5.594 3.878 0.6442 0.6442 0.6240 0.4501 +51 A C 51 ALA 94.25 250 227 111 5.852 5.594 3.878 0.6633 0.6633 0.6436 0.4717 +52 A C 52 ALA 93.25 250 227 111 5.852 5.594 3.878 0.6135 0.6135 0.5930 0.4211 +53 A C 53 PHE 91.69 250 227 111 5.852 5.594 3.878 0.6100 0.6100 0.5894 0.4171 +54 A C 54 PRO 88.31 250 227 111 5.852 5.594 3.878 0.5532 0.5532 0.5321 0.3636 +55 A C 55 GLU 88.31 250 227 111 5.852 5.594 3.878 0.5416 0.5416 0.5208 0.3555 +56 A C 56 ASP 83.81 250 227 111 5.852 5.594 3.878 0.4438 0.4438 0.4233 0.2719 +57 A C 57 ARG 83.31 250 227 111 5.852 5.594 3.878 0.4367 0.4367 0.4168 0.2692 +58 A C 58 SER 88.44 250 227 111 5.852 5.594 3.878 0.5232 0.5232 0.5025 0.3402 +59 A C 59 GLN 91.12 250 227 111 5.852 5.594 3.878 0.6042 0.6042 0.5843 0.4191 +60 A C 60 PRO 94.25 250 227 111 5.852 5.594 3.878 0.6645 0.6645 0.6451 0.4758 +61 A C 61 GLY 87.44 250 227 111 5.852 5.594 3.878 0.4723 0.4723 0.4508 0.2888 +62 A C 62 GLN 88.25 250 227 111 5.852 5.594 3.878 0.4002 0.4002 0.3797 0.2322 +63 A C 63 ASP 92.75 250 227 111 5.852 5.594 3.878 0.5619 0.5619 0.5404 0.3673 +64 A C 64 SER 92.75 250 227 111 5.852 5.594 3.878 0.5346 0.5346 0.5129 0.3424 +65 A C 65 ARG 97.25 250 227 111 5.852 5.594 3.878 0.6133 0.6133 0.5925 0.4180 +66 A C 66 PHE 97.06 250 227 111 5.852 5.594 3.878 0.6681 0.6681 0.6485 0.4766 +67 A C 67 ARG 96.81 250 227 111 5.852 5.594 3.878 0.5329 0.5329 0.5116 0.3433 +68 A C 68 VAL 97.19 250 227 111 5.852 5.594 3.878 0.6389 0.6389 0.6187 0.4456 +69 A C 69 THR 96.50 250 227 111 5.852 5.594 3.878 0.5792 0.5792 0.5581 0.3859 +70 A C 70 GLN 94.88 250 227 111 5.852 5.594 3.878 0.6138 0.6138 0.5929 0.4183 +71 A C 71 LEU 96.00 250 227 111 5.852 5.594 3.878 0.5856 0.5856 0.5644 0.3905 +72 A C 72 PRO 94.44 250 227 111 5.852 5.594 3.878 0.4648 0.4648 0.4433 0.2822 +73 A C 73 ASN 92.38 250 227 111 5.852 5.594 3.878 0.4754 0.4754 0.4537 0.2903 +74 A C 74 GLY 90.50 250 227 111 5.852 5.594 3.878 0.4630 0.4630 0.4414 0.2795 +75 A C 75 ARG 92.75 250 227 111 5.852 5.594 3.878 0.4157 0.4157 0.3949 0.2440 +76 A C 76 ASP 96.19 250 227 111 5.852 5.594 3.878 0.5834 0.5834 0.5621 0.3882 +77 A C 77 PHE 97.75 250 227 111 5.852 5.594 3.878 0.6749 0.6749 0.6555 0.4846 +78 A C 78 HIS 98.50 250 227 111 5.852 5.594 3.878 0.6390 0.6390 0.6188 0.4457 +79 A C 79 MET 98.50 250 227 111 5.852 5.594 3.878 0.6002 0.6002 0.5791 0.4041 +80 A C 80 SER 98.56 250 227 111 5.852 5.594 3.878 0.5781 0.5781 0.5568 0.3836 +81 A C 81 VAL 98.44 250 227 111 5.852 5.594 3.878 0.5587 0.5587 0.5371 0.3641 +82 A C 82 VAL 98.38 250 227 111 5.852 5.594 3.878 0.5438 0.5438 0.5221 0.3494 +83 A C 83 ARG 97.94 250 227 111 5.852 5.594 3.878 0.5102 0.5102 0.4884 0.3198 +84 A C 84 ALA 98.44 250 227 111 5.852 5.594 3.878 0.5774 0.5774 0.5559 0.3811 +85 A C 85 ARG 98.06 250 227 111 5.852 5.594 3.878 0.5672 0.5672 0.5457 0.3714 +86 A C 86 ARG 97.81 250 227 111 5.852 5.594 3.878 0.5154 0.5154 0.4935 0.3234 +87 A C 87 ASN 95.62 250 227 111 5.852 5.594 3.878 0.5103 0.5103 0.4883 0.3181 +88 A C 88 ASP 97.38 250 227 111 5.852 5.594 3.878 0.6227 0.6227 0.6019 0.4262 +89 A C 89 SER 97.88 250 227 111 5.852 5.594 3.878 0.6018 0.6018 0.5806 0.4042 +90 A C 90 GLY 97.62 250 227 111 5.852 5.594 3.878 0.5294 0.5294 0.5074 0.3348 +91 A C 91 THR 97.88 250 227 111 5.852 5.594 3.878 0.6470 0.6470 0.6267 0.4515 +92 A C 92 TYR 98.19 250 227 111 5.852 5.594 3.878 0.6882 0.6882 0.6691 0.4982 +93 A C 93 LEU 97.69 250 227 111 5.852 5.594 3.878 0.6660 0.6660 0.6463 0.4737 +94 A C 94 CYS 97.25 250 227 111 5.852 5.594 3.878 0.6050 0.6050 0.5840 0.4084 +95 A C 95 GLY 94.12 250 227 111 5.852 5.594 3.878 0.6134 0.6134 0.5926 0.4179 +96 A C 96 ALA 92.06 250 227 111 5.852 5.594 3.878 0.6094 0.6094 0.5885 0.4138 +97 A C 97 ILE 88.31 250 227 111 5.852 5.594 3.878 0.5570 0.5570 0.5355 0.3631 +98 A C 98 SER 83.62 250 227 111 5.852 5.594 3.878 0.4799 0.4799 0.4585 0.2964 +99 A C 99 LEU 77.25 250 227 111 5.852 5.594 3.878 0.3698 0.3698 0.3502 0.2120 +100 A C 100 ALA 72.50 250 227 69 5.852 5.594 2.887 0.1756 0.2133 0.1990 0.0636 +101 A C 101 PRO 67.69 250 227 94 5.852 5.594 3.521 0.2029 0.2183 0.2038 0.0945 +102 A C 102 LYS 72.12 250 227 111 5.852 5.594 3.878 0.2666 0.2666 0.2500 0.1412 +103 A C 103 ALA 75.25 250 227 111 5.852 5.594 3.878 0.3781 0.3781 0.3580 0.2159 +104 A C 104 GLN 83.88 250 227 111 5.852 5.594 3.878 0.4534 0.4534 0.4321 0.2736 +105 A C 105 ILE 85.50 250 227 111 5.852 5.594 3.878 0.5173 0.5173 0.4954 0.3258 +106 A C 106 LYS 90.75 250 227 111 5.852 5.594 3.878 0.5625 0.5625 0.5409 0.3671 +107 A C 107 GLU 94.31 250 227 111 5.852 5.594 3.878 0.6239 0.6239 0.6030 0.4264 +108 A C 108 SER 96.94 250 227 111 5.852 5.594 3.878 0.6560 0.6560 0.6358 0.4607 +109 A C 109 LEU 96.88 250 227 111 5.852 5.594 3.878 0.5695 0.5695 0.5479 0.3727 +110 A C 110 ARG 97.44 250 227 111 5.852 5.594 3.878 0.5697 0.5697 0.5480 0.3725 +111 A C 111 ALA 98.38 250 227 111 5.852 5.594 3.878 0.6010 0.6010 0.5797 0.4031 +112 A C 112 GLU 98.31 250 227 111 5.852 5.594 3.878 0.5755 0.5755 0.5539 0.3780 +113 A C 113 LEU 98.62 250 227 111 5.852 5.594 3.878 0.6191 0.6191 0.5982 0.4220 +114 A C 114 ARG 98.44 250 227 111 5.852 5.594 3.878 0.5705 0.5705 0.5488 0.3736 +115 A C 115 VAL 98.31 250 227 111 5.852 5.594 3.878 0.5678 0.5678 0.5461 0.3712 +116 A C 116 THR 97.62 250 227 111 5.852 5.594 3.878 0.3887 0.3887 0.3679 0.2210 +117 A C 117 GLU 94.81 250 227 99 5.852 5.594 3.631 0.1838 0.1908 0.1773 0.0836 +118 A C 118 ARG 89.06 250 227 9 5.852 5.594 1.039 0.1082 0.1392 0.1287 0.0051 +119 A C 119 ARG 77.12 250 227 0 5.852 5.594 1.039 0.0772 0.0000 0.0000 0.0000 +120 A C 120 ALA 68.56 250 227 0 5.852 5.594 1.039 0.0498 0.0000 0.0000 0.0000 +121 A C 121 GLU 62.84 250 227 0 5.852 5.594 1.039 0.0438 0.0000 0.0000 0.0000 +122 A C 122 VAL 60.25 250 227 0 5.852 5.594 1.039 0.0431 0.0000 0.0000 0.0000 +123 A C 123 PRO 58.25 250 227 0 5.852 5.594 1.039 0.0409 0.0000 0.0000 0.0000 +124 A C 124 THR 55.78 250 227 0 5.852 5.594 1.039 0.0385 0.0000 0.0000 0.0000 +125 A C 125 ALA 56.72 250 227 0 5.852 5.594 1.039 0.0374 0.0000 0.0000 0.0000 +126 A C 126 HIS 56.03 250 227 0 5.852 5.594 1.039 0.0366 0.0000 0.0000 0.0000 +127 A C 127 PRO 54.91 250 227 0 5.852 5.594 1.039 0.0370 0.0000 0.0000 0.0000 +128 A C 128 SER 54.72 250 227 0 5.852 5.594 1.039 0.0362 0.0000 0.0000 0.0000 +129 A C 129 PRO 55.03 250 227 0 5.852 5.594 1.039 0.0358 0.0000 0.0000 0.0000 +130 A C 130 SER 53.62 250 227 0 5.852 5.594 1.039 0.0355 0.0000 0.0000 0.0000 +131 A C 131 PRO 52.97 250 227 0 5.852 5.594 1.039 0.0350 0.0000 0.0000 0.0000 +132 A C 132 THR 50.88 250 227 0 5.852 5.594 1.039 0.0344 0.0000 0.0000 0.0000 +133 A C 133 SER 48.78 250 227 0 5.852 5.594 1.039 0.0344 0.0000 0.0000 0.0000 +134 A C 134 GLU 47.41 250 227 0 5.852 5.594 1.039 0.0340 0.0000 0.0000 0.0000 +135 A C 135 ASN 42.56 250 227 0 5.852 5.594 1.039 0.0338 0.0000 0.0000 0.0000 +136 A C 136 LEU 40.38 250 227 0 5.852 5.594 1.039 0.0337 0.0000 0.0000 0.0000 +137 A C 137 TYR 39.72 250 227 0 5.852 5.594 1.039 0.0338 0.0000 0.0000 0.0000 +138 A C 138 PHE 39.66 250 227 0 5.852 5.594 1.039 0.0335 0.0000 0.0000 0.0000 +139 A C 139 GLN 31.06 250 227 0 5.852 5.594 1.039 0.0334 0.0000 0.0000 0.0000 +140 B A 1 GLN 93.12 259 245 45 5.949 5.797 2.053 0.1238 0.1713 0.1642 0.0243 +141 B A 2 VAL 97.19 259 245 124 5.949 5.797 4.123 0.4915 0.5438 0.5316 0.3717 +142 B A 3 GLN 98.38 259 245 124 5.949 5.797 4.123 0.5187 0.5749 0.5629 0.4030 +143 B A 4 LEU 98.81 259 245 124 5.949 5.797 4.123 0.6631 0.7362 0.7268 0.5858 +144 B A 5 VAL 98.88 259 245 125 5.949 5.797 4.141 0.6505 0.7172 0.7075 0.5653 +145 B A 6 GLN 98.88 259 245 124 5.949 5.797 4.123 0.6335 0.7030 0.6929 0.5439 +146 B A 7 SER 98.75 259 245 124 5.949 5.797 4.123 0.5907 0.6552 0.6442 0.4879 +147 B A 8 GLY 98.06 259 245 124 5.949 5.797 4.123 0.4392 0.4856 0.4732 0.3170 +148 B A 9 VAL 98.56 259 245 124 5.949 5.797 4.123 0.4650 0.5147 0.5024 0.3435 +149 B A 10 GLU 98.56 259 245 124 5.949 5.797 4.123 0.4792 0.5303 0.5179 0.3574 +150 B A 11 VAL 98.62 259 245 125 5.949 5.797 4.141 0.5297 0.5829 0.5710 0.4122 +151 B A 12 LYS 98.44 259 245 125 5.949 5.797 4.141 0.5137 0.5651 0.5530 0.3936 +152 B A 13 LYS 98.38 259 245 124 5.949 5.797 4.123 0.4531 0.5014 0.4890 0.3309 +153 B A 14 PRO 98.25 259 245 124 5.949 5.797 4.123 0.5081 0.5623 0.5501 0.3883 +154 B A 15 GLY 98.25 259 245 125 5.949 5.797 4.141 0.4948 0.5440 0.5317 0.3728 +155 B A 16 ALA 98.44 259 245 124 5.949 5.797 4.123 0.5497 0.6090 0.5972 0.4359 +156 B A 17 SER 98.69 259 245 125 5.949 5.797 4.141 0.5394 0.5935 0.5817 0.4233 +157 B A 18 VAL 98.81 259 245 125 5.949 5.797 4.141 0.6046 0.6657 0.6549 0.5022 +158 B A 19 LYS 98.81 259 245 125 5.949 5.797 4.141 0.6025 0.6639 0.6531 0.5008 +159 B A 20 VAL 98.88 259 245 124 5.949 5.797 4.123 0.6427 0.7134 0.7035 0.5564 +160 B A 21 SER 98.94 259 245 125 5.949 5.797 4.141 0.6330 0.6978 0.6877 0.5412 +161 B A 22 CYS 98.94 259 245 125 5.949 5.797 4.141 0.6675 0.7354 0.7261 0.5871 +162 B A 23 LYS 98.88 259 245 125 5.949 5.797 4.141 0.6449 0.7108 0.7009 0.5572 +163 B A 24 ALA 98.75 259 245 125 5.949 5.797 4.141 0.6137 0.6761 0.6655 0.5157 +164 B A 25 SER 98.56 259 245 124 5.949 5.797 4.123 0.5725 0.6348 0.6235 0.4663 +165 B A 26 GLY 97.88 259 245 124 5.949 5.797 4.123 0.6112 0.6781 0.6676 0.5148 +166 B A 27 TYR 95.00 259 245 125 5.949 5.797 4.141 0.6556 0.7227 0.7131 0.5714 +167 B A 28 THR 93.12 259 245 125 5.949 5.797 4.141 0.6337 0.6984 0.6883 0.5428 +168 B A 29 PHE 95.56 259 245 124 5.949 5.797 4.123 0.6523 0.7238 0.7143 0.5713 +169 B A 30 THR 91.62 259 245 124 5.949 5.797 4.123 0.6405 0.7110 0.7011 0.5553 +170 B A 31 ASN 88.75 259 245 124 5.949 5.797 4.123 0.6019 0.6677 0.6571 0.5050 +171 B A 32 TYR 94.25 259 245 124 5.949 5.797 4.123 0.6548 0.7268 0.7174 0.5760 +172 B A 33 TYR 96.06 259 245 124 5.949 5.797 4.123 0.6797 0.7550 0.7462 0.6125 +173 B A 34 MET 98.31 259 245 125 5.949 5.797 4.141 0.6945 0.7656 0.7572 0.6304 +174 B A 35 TYR 98.62 259 245 124 5.949 5.797 4.123 0.6943 0.7711 0.7628 0.6339 +175 B A 36 TRP 98.88 259 245 125 5.949 5.797 4.141 0.6938 0.7653 0.7569 0.6298 +176 B A 37 VAL 98.88 259 245 125 5.949 5.797 4.141 0.6868 0.7575 0.7489 0.6190 +177 B A 38 ARG 98.81 259 245 125 5.949 5.797 4.141 0.6517 0.7186 0.7090 0.5680 +178 B A 39 GLN 98.75 259 245 125 5.949 5.797 4.141 0.6259 0.6897 0.6794 0.5318 +179 B A 40 ALA 98.06 259 245 125 5.949 5.797 4.141 0.5893 0.6493 0.6383 0.4849 +180 B A 41 PRO 95.94 259 245 124 5.949 5.797 4.123 0.4404 0.4868 0.4745 0.3195 +181 B A 42 GLY 93.00 259 245 122 5.949 5.797 4.087 0.3257 0.3627 0.3513 0.2156 +182 B A 43 GLN 96.38 259 245 124 5.949 5.797 4.123 0.4791 0.5306 0.5184 0.3594 +183 B A 44 GLY 97.25 259 245 123 5.949 5.797 4.105 0.5129 0.5720 0.5600 0.3983 +184 B A 45 LEU 98.69 259 245 124 5.949 5.797 4.123 0.6298 0.6986 0.6884 0.5395 +185 B A 46 GLU 98.38 259 245 125 5.949 5.797 4.141 0.6539 0.7208 0.7112 0.5704 +186 B A 47 TRP 98.38 259 245 125 5.949 5.797 4.141 0.6553 0.7225 0.7129 0.5723 +187 B A 48 MET 98.50 259 245 124 5.949 5.797 4.123 0.6576 0.7300 0.7205 0.5789 +188 B A 49 GLY 98.25 259 245 124 5.949 5.797 4.123 0.6529 0.7247 0.7151 0.5728 +189 B A 50 GLY 97.88 259 245 124 5.949 5.797 4.123 0.6430 0.7134 0.7036 0.5585 +190 B A 51 ILE 97.88 259 245 124 5.949 5.797 4.123 0.6985 0.7757 0.7674 0.6400 +191 B A 52 ASN 94.94 259 245 124 5.949 5.797 4.123 0.6704 0.7441 0.7350 0.5970 +192 B A 53 PRO 94.94 259 245 124 5.949 5.797 4.123 0.6417 0.7120 0.7022 0.5573 +193 B A 54 SER 88.38 259 245 124 5.949 5.797 4.123 0.6307 0.6999 0.6897 0.5415 +194 B A 55 ASN 87.69 259 245 124 5.949 5.797 4.123 0.6105 0.6775 0.6670 0.5163 +195 B A 56 GLY 93.62 259 245 124 5.949 5.797 4.123 0.6174 0.6850 0.6746 0.5246 +196 B A 57 GLY 94.06 259 245 124 5.949 5.797 4.123 0.6298 0.6990 0.6889 0.5409 +197 B A 58 THR 96.56 259 245 124 5.949 5.797 4.123 0.6469 0.7181 0.7084 0.5648 +198 B A 59 ASN 95.94 259 245 124 5.949 5.797 4.123 0.6098 0.6764 0.6659 0.5148 +199 B A 60 PHE 96.75 259 245 124 5.949 5.797 4.123 0.6228 0.6912 0.6810 0.5323 +200 B A 61 ASN 97.00 259 245 124 5.949 5.797 4.123 0.5736 0.6359 0.6247 0.4683 +201 B A 62 GLU 95.75 259 245 124 5.949 5.797 4.123 0.5159 0.5713 0.5595 0.4025 +202 B A 63 LYS 93.81 259 245 124 5.949 5.797 4.123 0.4857 0.5379 0.5258 0.3685 +203 B A 64 PHE 94.94 259 245 124 5.949 5.797 4.123 0.4307 0.4762 0.4640 0.3114 +204 B A 65 LYS 90.62 259 245 122 5.949 5.797 4.087 0.2351 0.2593 0.2497 0.1438 +205 B A 66 ASN 94.69 259 245 121 5.949 5.797 4.068 0.2879 0.3219 0.3113 0.1864 +206 B A 67 ARG 98.00 259 245 124 5.949 5.797 4.123 0.4306 0.4763 0.4641 0.3115 +207 B A 68 VAL 98.44 259 245 125 5.949 5.797 4.141 0.5705 0.6283 0.6170 0.4615 +208 B A 69 THR 98.56 259 245 124 5.949 5.797 4.123 0.6058 0.6722 0.6615 0.5084 +209 B A 70 LEU 98.75 259 245 125 5.949 5.797 4.141 0.6625 0.7307 0.7214 0.5828 +210 B A 71 THR 98.69 259 245 124 5.949 5.797 4.123 0.6420 0.7127 0.7029 0.5571 +211 B A 72 THR 98.38 259 245 124 5.949 5.797 4.123 0.5745 0.6369 0.6257 0.4686 +212 B A 73 ASP 97.81 259 245 125 5.949 5.797 4.141 0.5693 0.6270 0.6157 0.4605 +213 B A 74 SER 93.12 259 245 124 5.949 5.797 4.123 0.5040 0.5581 0.5461 0.3864 +214 B A 75 SER 96.00 259 245 124 5.949 5.797 4.123 0.5491 0.6084 0.5967 0.4373 +215 B A 76 THR 98.12 259 245 124 5.949 5.797 4.123 0.5518 0.6116 0.5999 0.4393 +216 B A 77 THR 98.44 259 245 124 5.949 5.797 4.123 0.5718 0.6338 0.6225 0.4644 +217 B A 78 THR 98.88 259 245 125 5.949 5.797 4.141 0.6376 0.7028 0.6929 0.5480 +218 B A 79 ALA 98.88 259 245 124 5.949 5.797 4.123 0.6610 0.7337 0.7243 0.5830 +219 B A 80 TYR 98.94 259 245 124 5.949 5.797 4.123 0.6723 0.7465 0.7374 0.5998 +220 B A 81 MET 98.88 259 245 125 5.949 5.797 4.141 0.6446 0.7107 0.7009 0.5570 +221 B A 82 GLU 98.81 259 245 125 5.949 5.797 4.141 0.6265 0.6903 0.6800 0.5325 +222 B A 83 LEU 98.75 259 245 125 5.949 5.797 4.141 0.6156 0.6785 0.6680 0.5183 +223 B A 84 LYS 98.50 259 245 124 5.949 5.797 4.123 0.5511 0.6111 0.5995 0.4402 +224 B A 85 SER 98.25 259 245 125 5.949 5.797 4.141 0.5334 0.5870 0.5751 0.4160 +225 B A 86 LEU 98.56 259 245 125 5.949 5.797 4.141 0.5914 0.6514 0.6404 0.4854 +226 B A 87 GLN 98.06 259 245 125 5.949 5.797 4.141 0.5276 0.5810 0.5690 0.4099 +227 B A 88 PHE 97.56 259 245 124 5.949 5.797 4.123 0.4876 0.5397 0.5274 0.3667 +228 B A 89 ASP 96.94 259 245 124 5.949 5.797 4.123 0.4713 0.5215 0.5092 0.3511 +229 B A 90 ASP 98.44 259 245 124 5.949 5.797 4.123 0.5799 0.6429 0.6317 0.4732 +230 B A 91 THR 98.81 259 245 125 5.949 5.797 4.141 0.6063 0.6678 0.6571 0.5046 +231 B A 92 ALA 98.81 259 245 125 5.949 5.797 4.141 0.6056 0.6673 0.6566 0.5050 +232 B A 93 VAL 98.88 259 245 125 5.949 5.797 4.141 0.6785 0.7484 0.7395 0.6053 +233 B A 94 TYR 98.94 259 245 125 5.949 5.797 4.141 0.7012 0.7736 0.7654 0.6395 +234 B A 95 TYR 98.94 259 245 124 5.949 5.797 4.123 0.7095 0.7883 0.7804 0.6568 +235 B A 96 CYS 98.94 259 245 125 5.949 5.797 4.141 0.6683 0.7372 0.7280 0.5915 +236 B A 97 ALA 98.81 259 245 125 5.949 5.797 4.141 0.6812 0.7513 0.7426 0.6113 +237 B A 98 ARG 98.25 259 245 124 5.949 5.797 4.123 0.6486 0.7201 0.7105 0.5681 +238 B A 99 ARG 95.31 259 245 124 5.949 5.797 4.123 0.6155 0.6826 0.6722 0.5227 +239 B A 100 ASP 90.50 259 245 124 5.949 5.797 4.123 0.6137 0.6804 0.6701 0.5215 +240 B A 101 TYR 88.06 259 245 123 5.949 5.797 4.105 0.5569 0.6215 0.6103 0.4534 +241 B A 102 ARG 83.94 259 245 123 5.949 5.797 4.105 0.4886 0.5447 0.5330 0.3778 +242 B A 103 PHE 79.50 259 245 120 5.949 5.797 4.050 0.3695 0.4185 0.4070 0.2610 +243 B A 104 ASP 82.12 259 245 120 5.949 5.797 4.050 0.3717 0.4207 0.4091 0.2614 +244 B A 105 MET 84.19 259 245 122 5.949 5.797 4.087 0.3932 0.4400 0.4282 0.2801 +245 B A 106 GLY 93.69 259 245 123 5.949 5.797 4.105 0.5258 0.5865 0.5749 0.4172 +246 B A 107 PHE 97.94 259 245 124 5.949 5.797 4.123 0.6445 0.7152 0.7055 0.5614 +247 B A 108 ASP 97.06 259 245 124 5.949 5.797 4.123 0.6074 0.6736 0.6630 0.5113 +248 B A 109 TYR 98.06 259 245 124 5.949 5.797 4.123 0.6490 0.7206 0.7110 0.5679 +249 B A 110 TRP 98.81 259 245 125 5.949 5.797 4.141 0.6705 0.7395 0.7305 0.5951 +250 B A 111 GLY 98.88 259 245 124 5.949 5.797 4.123 0.6634 0.7364 0.7271 0.5868 +251 B A 112 GLN 98.81 259 245 124 5.949 5.797 4.123 0.6305 0.6998 0.6896 0.5404 +252 B A 113 GLY 98.81 259 245 124 5.949 5.797 4.123 0.6108 0.6775 0.6669 0.5139 +253 B A 114 THR 98.88 259 245 125 5.949 5.797 4.141 0.6452 0.7112 0.7014 0.5580 +254 B A 115 THR 98.81 259 245 125 5.949 5.797 4.141 0.6178 0.6808 0.6703 0.5206 +255 B A 116 VAL 98.88 259 245 125 5.949 5.797 4.141 0.6274 0.6911 0.6808 0.5318 +256 B A 117 THR 98.75 259 245 125 5.949 5.797 4.141 0.5870 0.6465 0.6354 0.4804 +257 B A 118 VAL 98.62 259 245 125 5.949 5.797 4.141 0.5227 0.5749 0.5629 0.4036 +258 B A 119 SER 97.06 259 245 122 5.949 5.797 4.087 0.3079 0.3419 0.3307 0.1994 +259 B A 120 SER 91.50 259 245 3 5.949 5.797 1.039 0.0883 0.1415 0.1354 0.0050 +140 B C 1 GLN 93.12 231 231 48 5.640 5.640 2.177 0.1300 0.1656 0.1656 0.0292 +141 B C 2 VAL 97.19 231 231 111 5.640 5.640 3.878 0.6802 0.6802 0.6802 0.5078 +142 B C 3 GLN 98.38 231 231 111 5.640 5.640 3.878 0.7292 0.7292 0.7292 0.5656 +143 B C 4 LEU 98.81 231 231 111 5.640 5.640 3.878 0.8693 0.8693 0.8693 0.7606 +144 B C 5 VAL 98.88 231 231 111 5.640 5.640 3.878 0.8662 0.8662 0.8662 0.7556 +145 B C 6 GLN 98.88 231 231 111 5.640 5.640 3.878 0.8662 0.8662 0.8662 0.7556 +146 B C 7 SER 98.75 231 231 111 5.640 5.640 3.878 0.7860 0.7860 0.7860 0.6378 +147 B C 8 GLY 98.06 231 231 111 5.640 5.640 3.878 0.5866 0.5866 0.5866 0.4065 +148 B C 9 VAL 98.56 231 231 111 5.640 5.640 3.878 0.7030 0.7030 0.7030 0.5325 +149 B C 10 GLU 98.56 231 231 111 5.640 5.640 3.878 0.7409 0.7409 0.7409 0.5791 +150 B C 11 VAL 98.62 231 231 111 5.640 5.640 3.878 0.7892 0.7892 0.7892 0.6418 +151 B C 12 LYS 98.44 231 231 111 5.640 5.640 3.878 0.7467 0.7467 0.7467 0.5854 +152 B C 13 LYS 98.38 231 231 111 5.640 5.640 3.878 0.6678 0.6678 0.6678 0.4906 +153 B C 14 PRO 98.25 231 231 111 5.640 5.640 3.878 0.7189 0.7189 0.7189 0.5504 +154 B C 15 GLY 98.25 231 231 111 5.640 5.640 3.878 0.7022 0.7022 0.7022 0.5305 +155 B C 16 ALA 98.44 231 231 111 5.640 5.640 3.878 0.7057 0.7057 0.7057 0.5346 +156 B C 17 SER 98.69 231 231 111 5.640 5.640 3.878 0.7525 0.7525 0.7525 0.5931 +157 B C 18 VAL 98.81 231 231 111 5.640 5.640 3.878 0.7952 0.7952 0.7952 0.6502 +158 B C 19 LYS 98.81 231 231 111 5.640 5.640 3.878 0.8017 0.8017 0.8017 0.6592 +159 B C 20 VAL 98.88 231 231 111 5.640 5.640 3.878 0.8431 0.8431 0.8431 0.7197 +160 B C 21 SER 98.94 231 231 111 5.640 5.640 3.878 0.8322 0.8322 0.8322 0.7037 +161 B C 22 CYS 98.94 231 231 111 5.640 5.640 3.878 0.8685 0.8685 0.8685 0.7594 +162 B C 23 LYS 98.88 231 231 111 5.640 5.640 3.878 0.8451 0.8451 0.8451 0.7228 +163 B C 24 ALA 98.75 231 231 111 5.640 5.640 3.878 0.8257 0.8257 0.8257 0.6938 +164 B C 25 SER 98.56 231 231 111 5.640 5.640 3.878 0.7754 0.7754 0.7754 0.6239 +165 B C 26 GLY 97.88 231 231 111 5.640 5.640 3.878 0.7840 0.7840 0.7840 0.6353 +166 B C 27 TYR 95.00 231 231 111 5.640 5.640 3.878 0.8181 0.8181 0.8181 0.6825 +167 B C 28 THR 93.12 231 231 111 5.640 5.640 3.878 0.7847 0.7847 0.7847 0.6359 +168 B C 29 PHE 95.56 231 231 111 5.640 5.640 3.878 0.8174 0.8174 0.8174 0.6820 +169 B C 30 THR 91.62 231 231 111 5.640 5.640 3.878 0.7419 0.7419 0.7419 0.5806 +170 B C 31 ASN 88.75 231 231 111 5.640 5.640 3.878 0.7585 0.7585 0.7585 0.6025 +171 B C 32 TYR 94.25 231 231 111 5.640 5.640 3.878 0.8202 0.8202 0.8202 0.6871 +172 B C 33 TYR 96.06 231 231 111 5.640 5.640 3.878 0.8580 0.8580 0.8580 0.7435 +173 B C 34 MET 98.31 231 231 111 5.640 5.640 3.878 0.8883 0.8883 0.8883 0.7918 +174 B C 35 TYR 98.62 231 231 111 5.640 5.640 3.878 0.9024 0.9024 0.9024 0.8154 +175 B C 36 TRP 98.88 231 231 111 5.640 5.640 3.878 0.9150 0.9150 0.9150 0.8371 +176 B C 37 VAL 98.88 231 231 111 5.640 5.640 3.878 0.9206 0.9206 0.9206 0.8469 +177 B C 38 ARG 98.81 231 231 111 5.640 5.640 3.878 0.8817 0.8817 0.8817 0.7816 +178 B C 39 GLN 98.75 231 231 111 5.640 5.640 3.878 0.8901 0.8901 0.8901 0.7952 +179 B C 40 ALA 98.06 231 231 111 5.640 5.640 3.878 0.8471 0.8471 0.8471 0.7274 +180 B C 41 PRO 95.94 231 231 111 5.640 5.640 3.878 0.7422 0.7422 0.7422 0.5837 +181 B C 42 GLY 93.00 231 231 111 5.640 5.640 3.878 0.6912 0.6912 0.6912 0.5243 +182 B C 43 GLN 96.38 231 231 111 5.640 5.640 3.878 0.7954 0.7954 0.7954 0.6540 +183 B C 44 GLY 97.25 231 231 111 5.640 5.640 3.878 0.7662 0.7662 0.7662 0.6175 +184 B C 45 LEU 98.69 231 231 111 5.640 5.640 3.878 0.9086 0.9086 0.9086 0.8266 +185 B C 46 GLU 98.38 231 231 111 5.640 5.640 3.878 0.8993 0.8993 0.8993 0.8109 +186 B C 47 TRP 98.38 231 231 111 5.640 5.640 3.878 0.9062 0.9062 0.9062 0.8222 +187 B C 48 MET 98.50 231 231 111 5.640 5.640 3.878 0.9046 0.9046 0.9046 0.8193 +188 B C 49 GLY 98.25 231 231 111 5.640 5.640 3.878 0.8446 0.8446 0.8446 0.7239 +189 B C 50 GLY 97.88 231 231 111 5.640 5.640 3.878 0.8501 0.8501 0.8501 0.7317 +190 B C 51 ILE 97.88 231 231 111 5.640 5.640 3.878 0.8844 0.8844 0.8844 0.7853 +191 B C 52 ASN 94.94 231 231 111 5.640 5.640 3.878 0.8419 0.8419 0.8419 0.7188 +192 B C 53 PRO 94.94 231 231 111 5.640 5.640 3.878 0.8014 0.8014 0.8014 0.6603 +193 B C 54 SER 88.38 231 231 111 5.640 5.640 3.878 0.7585 0.7585 0.7585 0.6012 +194 B C 55 ASN 87.69 231 231 111 5.640 5.640 3.878 0.7033 0.7033 0.7033 0.5328 +195 B C 56 GLY 93.62 231 231 111 5.640 5.640 3.878 0.7253 0.7253 0.7253 0.5610 +196 B C 57 GLY 94.06 231 231 111 5.640 5.640 3.878 0.7881 0.7881 0.7881 0.6430 +197 B C 58 THR 96.56 231 231 111 5.640 5.640 3.878 0.8298 0.8298 0.8298 0.7017 +198 B C 59 ASN 95.94 231 231 111 5.640 5.640 3.878 0.7888 0.7888 0.7888 0.6447 +199 B C 60 PHE 96.75 231 231 111 5.640 5.640 3.878 0.7839 0.7839 0.7839 0.6380 +200 B C 61 ASN 97.00 231 231 111 5.640 5.640 3.878 0.7727 0.7727 0.7727 0.6233 +201 B C 62 GLU 95.75 231 231 111 5.640 5.640 3.878 0.7119 0.7119 0.7119 0.5494 +202 B C 63 LYS 93.81 231 231 111 5.640 5.640 3.878 0.6698 0.6698 0.6698 0.4989 +203 B C 64 PHE 94.94 231 231 111 5.640 5.640 3.878 0.6425 0.6425 0.6425 0.4683 +204 B C 65 LYS 90.62 231 231 111 5.640 5.640 3.878 0.4399 0.4399 0.4399 0.2761 +205 B C 66 ASN 94.69 231 231 111 5.640 5.640 3.878 0.4046 0.4046 0.4046 0.2511 +206 B C 67 ARG 98.00 231 231 111 5.640 5.640 3.878 0.5771 0.5771 0.5771 0.3983 +207 B C 68 VAL 98.44 231 231 111 5.640 5.640 3.878 0.7147 0.7147 0.7147 0.5474 +208 B C 69 THR 98.56 231 231 111 5.640 5.640 3.878 0.7598 0.7598 0.7598 0.6034 +209 B C 70 LEU 98.75 231 231 111 5.640 5.640 3.878 0.8533 0.8533 0.8533 0.7355 +210 B C 71 THR 98.69 231 231 111 5.640 5.640 3.878 0.8150 0.8150 0.8150 0.6789 +211 B C 72 THR 98.38 231 231 111 5.640 5.640 3.878 0.7385 0.7385 0.7385 0.5760 +212 B C 73 ASP 97.81 231 231 111 5.640 5.640 3.878 0.7187 0.7187 0.7187 0.5511 +213 B C 74 SER 93.12 231 231 111 5.640 5.640 3.878 0.5762 0.5762 0.5762 0.3954 +214 B C 75 SER 96.00 231 231 111 5.640 5.640 3.878 0.5992 0.5992 0.5992 0.4185 +215 B C 76 THR 98.12 231 231 111 5.640 5.640 3.878 0.7301 0.7301 0.7301 0.5647 +216 B C 77 THR 98.44 231 231 111 5.640 5.640 3.878 0.7786 0.7786 0.7786 0.6277 +217 B C 78 THR 98.88 231 231 111 5.640 5.640 3.878 0.8402 0.8402 0.8402 0.7154 +218 B C 79 ALA 98.88 231 231 111 5.640 5.640 3.878 0.8551 0.8551 0.8551 0.7382 +219 B C 80 TYR 98.94 231 231 111 5.640 5.640 3.878 0.8640 0.8640 0.8640 0.7521 +220 B C 81 MET 98.88 231 231 111 5.640 5.640 3.878 0.8353 0.8353 0.8353 0.7083 +221 B C 82 GLU 98.81 231 231 111 5.640 5.640 3.878 0.8010 0.8010 0.8010 0.6585 +222 B C 83 LEU 98.75 231 231 111 5.640 5.640 3.878 0.8268 0.8268 0.8268 0.6954 +223 B C 84 LYS 98.50 231 231 111 5.640 5.640 3.878 0.7007 0.7007 0.7007 0.5305 +224 B C 85 SER 98.25 231 231 111 5.640 5.640 3.878 0.7179 0.7179 0.7179 0.5496 +225 B C 86 LEU 98.56 231 231 111 5.640 5.640 3.878 0.8084 0.8084 0.8084 0.6685 +226 B C 87 GLN 98.06 231 231 111 5.640 5.640 3.878 0.7321 0.7321 0.7321 0.5676 +227 B C 88 PHE 97.56 231 231 111 5.640 5.640 3.878 0.7620 0.7620 0.7620 0.6056 +228 B C 89 ASP 96.94 231 231 111 5.640 5.640 3.878 0.7035 0.7035 0.7035 0.5343 +229 B C 90 ASP 98.44 231 231 111 5.640 5.640 3.878 0.8388 0.8388 0.8388 0.7136 +230 B C 91 THR 98.81 231 231 111 5.640 5.640 3.878 0.8787 0.8787 0.8787 0.7761 +231 B C 92 ALA 98.81 231 231 111 5.640 5.640 3.878 0.8751 0.8751 0.8751 0.7704 +232 B C 93 VAL 98.88 231 231 111 5.640 5.640 3.878 0.9080 0.9080 0.9080 0.8248 +233 B C 94 TYR 98.94 231 231 111 5.640 5.640 3.878 0.9243 0.9243 0.9243 0.8533 +234 B C 95 TYR 98.94 231 231 111 5.640 5.640 3.878 0.9218 0.9218 0.9218 0.8490 +235 B C 96 CYS 98.94 231 231 111 5.640 5.640 3.878 0.8965 0.8965 0.8965 0.8056 +236 B C 97 ALA 98.81 231 231 111 5.640 5.640 3.878 0.8905 0.8905 0.8905 0.7958 +237 B C 98 ARG 98.25 231 231 111 5.640 5.640 3.878 0.8594 0.8594 0.8594 0.7461 +238 B C 99 ARG 95.31 231 231 111 5.640 5.640 3.878 0.7785 0.7785 0.7785 0.6303 +239 B C 100 ASP 90.50 231 231 111 5.640 5.640 3.878 0.7198 0.7198 0.7198 0.5558 +240 B C 101 TYR 88.06 231 231 111 5.640 5.640 3.878 0.5819 0.5819 0.5819 0.4041 +241 B C 102 ARG 83.94 231 231 111 5.640 5.640 3.878 0.4727 0.4727 0.4727 0.3063 +242 B C 103 PHE 79.50 231 231 111 5.640 5.640 3.878 0.4195 0.4195 0.4195 0.2629 +243 B C 104 ASP 82.12 231 231 111 5.640 5.640 3.878 0.4346 0.4346 0.4346 0.2745 +244 B C 105 MET 84.19 231 231 111 5.640 5.640 3.878 0.5383 0.5383 0.5383 0.3664 +245 B C 106 GLY 93.69 231 231 111 5.640 5.640 3.878 0.7686 0.7686 0.7686 0.6214 +246 B C 107 PHE 97.94 231 231 111 5.640 5.640 3.878 0.9114 0.9114 0.9114 0.8314 +247 B C 108 ASP 97.06 231 231 111 5.640 5.640 3.878 0.8688 0.8688 0.8688 0.7612 +248 B C 109 TYR 98.06 231 231 111 5.640 5.640 3.878 0.8901 0.8901 0.8901 0.7952 +249 B C 110 TRP 98.81 231 231 111 5.640 5.640 3.878 0.9074 0.9074 0.9074 0.8240 +250 B C 111 GLY 98.88 231 231 111 5.640 5.640 3.878 0.8886 0.8886 0.8886 0.7923 +251 B C 112 GLN 98.81 231 231 111 5.640 5.640 3.878 0.8662 0.8662 0.8662 0.7565 +252 B C 113 GLY 98.81 231 231 111 5.640 5.640 3.878 0.8651 0.8651 0.8651 0.7544 +253 B C 114 THR 98.88 231 231 111 5.640 5.640 3.878 0.8880 0.8880 0.8880 0.7910 +254 B C 115 THR 98.81 231 231 111 5.640 5.640 3.878 0.8774 0.8774 0.8774 0.7737 +255 B C 116 VAL 98.88 231 231 111 5.640 5.640 3.878 0.8809 0.8809 0.8809 0.7792 +256 B C 117 THR 98.75 231 231 111 5.640 5.640 3.878 0.8389 0.8389 0.8389 0.7134 +257 B C 118 VAL 98.62 231 231 111 5.640 5.640 3.878 0.7810 0.7810 0.7810 0.6310 +258 B C 119 SER 97.06 231 231 111 5.640 5.640 3.878 0.4068 0.4068 0.4068 0.2474 +259 B C 120 SER 91.50 231 231 99 5.640 5.640 3.631 0.1846 0.1929 0.1929 0.0908 +260 C A 1 GLU 91.94 250 236 120 5.852 5.697 4.050 0.1857 0.2055 0.1970 0.1117 +261 C A 2 ILE 97.12 250 236 124 5.852 5.697 4.123 0.5588 0.6195 0.6076 0.4578 +262 C A 3 VAL 98.38 250 236 125 5.852 5.697 4.141 0.5848 0.6445 0.6330 0.4874 +263 C A 4 LEU 98.75 250 236 124 5.852 5.697 4.123 0.6438 0.7146 0.7044 0.5666 +264 C A 5 THR 98.81 250 236 125 5.852 5.697 4.141 0.6212 0.6849 0.6741 0.5339 +265 C A 6 GLN 98.81 250 236 124 5.852 5.697 4.123 0.6091 0.6759 0.6648 0.5196 +266 C A 7 SER 98.56 250 236 124 5.852 5.697 4.123 0.5079 0.5628 0.5502 0.3976 +267 C A 8 PRO 98.19 250 236 124 5.852 5.697 4.123 0.4731 0.5237 0.5109 0.3600 +268 C A 9 ALA 98.25 250 236 124 5.852 5.697 4.123 0.4981 0.5516 0.5389 0.3860 +269 C A 10 THR 98.56 250 236 124 5.852 5.697 4.123 0.4986 0.5520 0.5392 0.3866 +270 C A 11 LEU 98.25 250 236 124 5.852 5.697 4.123 0.4679 0.5173 0.5045 0.3535 +271 C A 12 SER 98.38 250 236 124 5.852 5.697 4.123 0.4804 0.5314 0.5186 0.3667 +272 C A 13 LEU 98.31 250 236 124 5.852 5.697 4.123 0.4876 0.5397 0.5269 0.3744 +273 C A 14 SER 98.12 250 236 124 5.852 5.697 4.123 0.4493 0.4973 0.4845 0.3357 +274 C A 15 PRO 98.06 250 236 124 5.852 5.697 4.123 0.4957 0.5489 0.5362 0.3839 +275 C A 16 GLY 98.44 250 236 124 5.852 5.697 4.123 0.4725 0.5231 0.5103 0.3598 +276 C A 17 GLU 98.50 250 236 124 5.852 5.697 4.123 0.5359 0.5941 0.5818 0.4291 +277 C A 18 ARG 98.56 250 236 124 5.852 5.697 4.123 0.5257 0.5823 0.5698 0.4173 +278 C A 19 ALA 98.75 250 236 125 5.852 5.697 4.141 0.5609 0.6176 0.6056 0.4571 +279 C A 20 THR 98.75 250 236 124 5.852 5.697 4.123 0.5459 0.6049 0.5927 0.4409 +280 C A 21 LEU 98.81 250 236 124 5.852 5.697 4.123 0.5228 0.5794 0.5670 0.4151 +281 C A 22 SER 98.88 250 236 124 5.852 5.697 4.123 0.5730 0.6357 0.6239 0.4747 +282 C A 23 CYS 98.88 250 236 125 5.852 5.697 4.141 0.6241 0.6876 0.6768 0.5371 +283 C A 24 ARG 98.88 250 236 124 5.852 5.697 4.123 0.5867 0.6510 0.6395 0.4924 +284 C A 25 ALA 98.81 250 236 124 5.852 5.697 4.123 0.6153 0.6827 0.6718 0.5285 +285 C A 26 SER 98.75 250 236 124 5.852 5.697 4.123 0.5804 0.6439 0.6323 0.4848 +286 C A 27 LYS 97.88 250 236 124 5.852 5.697 4.123 0.5510 0.6112 0.5993 0.4503 +287 C A 28 GLY 97.31 250 236 124 5.852 5.697 4.123 0.5906 0.6555 0.6442 0.4992 +288 C A 29 VAL 96.50 250 236 124 5.852 5.697 4.123 0.6085 0.6757 0.6648 0.5223 +289 C A 30 SER 92.19 250 236 124 5.852 5.697 4.123 0.5791 0.6425 0.6311 0.4847 +290 C A 31 THR 84.62 250 236 124 5.852 5.697 4.123 0.4911 0.5439 0.5315 0.3829 +291 C A 32 SER 79.12 250 236 122 5.852 5.697 4.087 0.4058 0.4539 0.4415 0.2984 +292 C A 33 GLY 82.25 250 236 123 5.852 5.697 4.105 0.4274 0.4757 0.4633 0.3188 +293 C A 34 TYR 87.00 250 236 123 5.852 5.697 4.105 0.5219 0.5823 0.5703 0.4206 +294 C A 35 SER 93.38 250 236 124 5.852 5.697 4.123 0.5991 0.6649 0.6539 0.5109 +295 C A 36 TYR 93.88 250 236 124 5.852 5.697 4.123 0.6221 0.6908 0.6801 0.5401 +296 C A 37 LEU 97.75 250 236 125 5.852 5.697 4.141 0.6436 0.7096 0.6995 0.5653 +297 C A 38 HIS 98.44 250 236 125 5.852 5.697 4.141 0.6700 0.7390 0.7295 0.6012 +298 C A 39 TRP 98.94 250 236 125 5.852 5.697 4.141 0.6857 0.7567 0.7478 0.6253 +299 C A 40 TYR 98.94 250 236 124 5.852 5.697 4.123 0.6816 0.7572 0.7481 0.6220 +300 C A 41 GLN 98.94 250 236 124 5.852 5.697 4.123 0.6572 0.7298 0.7199 0.5860 +301 C A 42 GLN 98.88 250 236 124 5.852 5.697 4.123 0.6249 0.6937 0.6830 0.5412 +302 C A 43 LYS 98.00 250 236 124 5.852 5.697 4.123 0.5843 0.6484 0.6368 0.4885 +303 C A 44 PRO 95.31 250 236 123 5.852 5.697 4.105 0.4246 0.4724 0.4596 0.3118 +304 C A 45 GLY 94.88 250 236 123 5.852 5.697 4.105 0.3906 0.4343 0.4216 0.2789 +305 C A 46 GLN 97.94 250 236 124 5.852 5.697 4.123 0.5683 0.6305 0.6186 0.4686 +306 C A 47 ALA 98.69 250 236 124 5.852 5.697 4.123 0.5843 0.6481 0.6366 0.4890 +307 C A 48 PRO 98.81 250 236 124 5.852 5.697 4.123 0.6115 0.6785 0.6675 0.5238 +308 C A 49 ARG 98.56 250 236 124 5.852 5.697 4.123 0.5839 0.6478 0.6364 0.4907 +309 C A 50 LEU 98.62 250 236 125 5.852 5.697 4.141 0.6551 0.7222 0.7123 0.5799 +310 C A 51 LEU 98.62 250 236 124 5.852 5.697 4.123 0.6452 0.7165 0.7064 0.5699 +311 C A 52 ILE 97.94 250 236 124 5.852 5.697 4.123 0.6635 0.7369 0.7272 0.5958 +312 C A 53 TYR 95.56 250 236 124 5.852 5.697 4.123 0.6259 0.6948 0.6842 0.5440 +313 C A 54 LEU 92.88 250 236 124 5.852 5.697 4.123 0.6212 0.6896 0.6790 0.5384 +314 C A 55 ALA 96.38 250 236 125 5.852 5.697 4.141 0.6218 0.6855 0.6748 0.5360 +315 C A 56 SER 95.25 250 236 124 5.852 5.697 4.123 0.5711 0.6335 0.6218 0.4747 +316 C A 57 TYR 93.06 250 236 124 5.852 5.697 4.123 0.6265 0.6953 0.6847 0.5445 +317 C A 58 LEU 95.75 250 236 125 5.852 5.697 4.141 0.6268 0.6910 0.6804 0.5424 +318 C A 59 GLU 95.00 250 236 125 5.852 5.697 4.141 0.5979 0.6583 0.6471 0.5035 +319 C A 60 SER 92.00 250 236 124 5.852 5.697 4.123 0.5503 0.6103 0.5984 0.4500 +320 C A 61 GLY 95.19 250 236 124 5.852 5.697 4.123 0.5632 0.6247 0.6128 0.4626 +321 C A 62 VAL 97.38 250 236 125 5.852 5.697 4.141 0.5873 0.6471 0.6356 0.4902 +322 C A 63 PRO 98.31 250 236 124 5.852 5.697 4.123 0.5430 0.6022 0.5900 0.4396 +323 C A 64 ALA 98.06 250 236 124 5.852 5.697 4.123 0.5116 0.5668 0.5543 0.4029 +324 C A 65 ARG 98.56 250 236 124 5.852 5.697 4.123 0.5282 0.5856 0.5733 0.4227 +325 C A 66 PHE 98.81 250 236 124 5.852 5.697 4.123 0.6419 0.7125 0.7023 0.5643 +326 C A 67 SER 98.75 250 236 124 5.852 5.697 4.123 0.5891 0.6537 0.6423 0.4958 +327 C A 68 GLY 98.50 250 236 124 5.852 5.697 4.123 0.5520 0.6115 0.5995 0.4492 +328 C A 69 SER 98.38 250 236 124 5.852 5.697 4.123 0.5324 0.5904 0.5782 0.4283 +329 C A 70 GLY 97.94 250 236 124 5.852 5.697 4.123 0.4973 0.5507 0.5381 0.3871 +330 C A 71 SER 96.56 250 236 124 5.852 5.697 4.123 0.4929 0.5460 0.5333 0.3818 +331 C A 72 GLY 97.06 250 236 124 5.852 5.697 4.123 0.5115 0.5669 0.5546 0.4044 +332 C A 73 THR 98.62 250 236 124 5.852 5.697 4.123 0.5662 0.6282 0.6164 0.4674 +333 C A 74 ASP 98.81 250 236 124 5.852 5.697 4.123 0.5611 0.6223 0.6103 0.4605 +334 C A 75 PHE 98.88 250 236 125 5.852 5.697 4.141 0.6456 0.7120 0.7018 0.5671 +335 C A 76 THR 98.88 250 236 124 5.852 5.697 4.123 0.5730 0.6355 0.6238 0.4754 +336 C A 77 LEU 98.94 250 236 125 5.852 5.697 4.141 0.6372 0.7023 0.6918 0.5546 +337 C A 78 THR 98.94 250 236 125 5.852 5.697 4.141 0.6205 0.6840 0.6731 0.5326 +338 C A 79 ILE 98.88 250 236 125 5.852 5.697 4.141 0.6160 0.6790 0.6680 0.5261 +339 C A 80 SER 98.81 250 236 125 5.852 5.697 4.141 0.5629 0.6199 0.6079 0.4593 +340 C A 81 SER 98.62 250 236 124 5.852 5.697 4.123 0.4858 0.5380 0.5254 0.3746 +341 C A 82 LEU 98.56 250 236 124 5.852 5.697 4.123 0.5692 0.6311 0.6192 0.4685 +342 C A 83 GLU 98.50 250 236 124 5.852 5.697 4.123 0.5486 0.6086 0.5964 0.4446 +343 C A 84 PRO 97.75 250 236 124 5.852 5.697 4.123 0.4757 0.5267 0.5139 0.3631 +344 C A 85 GLU 97.94 250 236 124 5.852 5.697 4.123 0.5013 0.5553 0.5426 0.3904 +345 C A 86 ASP 98.56 250 236 124 5.852 5.697 4.123 0.5609 0.6218 0.6098 0.4583 +346 C A 87 PHE 98.50 250 236 124 5.852 5.697 4.123 0.5568 0.6174 0.6054 0.4537 +347 C A 88 ALA 98.62 250 236 124 5.852 5.697 4.123 0.5563 0.6166 0.6045 0.4533 +348 C A 89 VAL 98.81 250 236 125 5.852 5.697 4.141 0.6687 0.7377 0.7281 0.5986 +349 C A 90 TYR 98.94 250 236 125 5.852 5.697 4.141 0.6909 0.7625 0.7536 0.6319 +350 C A 91 TYR 98.94 250 236 124 5.852 5.697 4.123 0.6849 0.7610 0.7520 0.6267 +351 C A 92 CYS 98.94 250 236 124 5.852 5.697 4.123 0.6379 0.7083 0.6980 0.5596 +352 C A 93 GLN 98.75 250 236 124 5.852 5.697 4.123 0.6547 0.7270 0.7170 0.5822 +353 C A 94 HIS 97.81 250 236 125 5.852 5.697 4.141 0.6351 0.7003 0.6899 0.5537 +354 C A 95 SER 94.62 250 236 124 5.852 5.697 4.123 0.5990 0.6645 0.6533 0.5085 +355 C A 96 ARG 92.25 250 236 124 5.852 5.697 4.123 0.5642 0.6256 0.6138 0.4654 +356 C A 97 ASP 91.56 250 236 123 5.852 5.697 4.105 0.5073 0.5661 0.5539 0.4045 +357 C A 98 LEU 93.81 250 236 124 5.852 5.697 4.123 0.5670 0.6293 0.6177 0.4715 +358 C A 99 PRO 96.19 250 236 125 5.852 5.697 4.141 0.5666 0.6238 0.6121 0.4673 +359 C A 100 LEU 97.06 250 236 124 5.852 5.697 4.123 0.6086 0.6753 0.6643 0.5201 +360 C A 101 THR 98.19 250 236 124 5.852 5.697 4.123 0.6292 0.6984 0.6878 0.5475 +361 C A 102 PHE 98.75 250 236 125 5.852 5.697 4.141 0.6610 0.7292 0.7195 0.5890 +362 C A 103 GLY 98.75 250 236 124 5.852 5.697 4.123 0.6317 0.7013 0.6907 0.5504 +363 C A 104 GLY 98.25 250 236 124 5.852 5.697 4.123 0.5726 0.6351 0.6233 0.4738 +364 C A 105 GLY 98.69 250 236 124 5.852 5.697 4.123 0.5909 0.6555 0.6440 0.4959 +365 C A 106 THR 98.88 250 236 125 5.852 5.697 4.141 0.6356 0.7007 0.6902 0.5519 +366 C A 107 LYS 98.69 250 236 125 5.852 5.697 4.141 0.6038 0.6654 0.6542 0.5100 +367 C A 108 VAL 98.75 250 236 125 5.852 5.697 4.141 0.5931 0.6534 0.6419 0.4960 +368 C A 109 GLU 98.19 250 236 124 5.852 5.697 4.123 0.4787 0.5296 0.5167 0.3646 +369 C A 110 ILE 95.75 250 236 123 5.852 5.697 4.105 0.3099 0.3426 0.3309 0.2061 +370 C A 111 LYS 92.38 250 236 62 5.852 5.697 2.675 0.1269 0.1598 0.1528 0.0383 +260 C B 1 GLU 91.94 231 231 120 5.640 5.640 4.050 0.2517 0.2517 0.2517 0.1523 +261 C B 2 ILE 97.12 231 231 120 5.640 5.640 4.050 0.8019 0.8019 0.8019 0.6795 +262 C B 3 VAL 98.38 231 231 120 5.640 5.640 4.050 0.8296 0.8296 0.8296 0.7179 +263 C B 4 LEU 98.75 231 231 120 5.640 5.640 4.050 0.8850 0.8850 0.8850 0.8002 +264 C B 5 THR 98.81 231 231 120 5.640 5.640 4.050 0.8562 0.8562 0.8562 0.7564 +265 C B 6 GLN 98.81 231 231 120 5.640 5.640 4.050 0.8576 0.8576 0.8576 0.7581 +266 C B 7 SER 98.56 231 231 120 5.640 5.640 4.050 0.7495 0.7495 0.7495 0.6104 +267 C B 8 PRO 98.19 231 231 120 5.640 5.640 4.050 0.7431 0.7431 0.7431 0.6028 +268 C B 9 ALA 98.25 231 231 120 5.640 5.640 4.050 0.7654 0.7654 0.7654 0.6306 +269 C B 10 THR 98.56 231 231 120 5.640 5.640 4.050 0.7767 0.7767 0.7767 0.6452 +270 C B 11 LEU 98.25 231 231 120 5.640 5.640 4.050 0.7473 0.7473 0.7473 0.6079 +271 C B 12 SER 98.38 231 231 120 5.640 5.640 4.050 0.7450 0.7450 0.7450 0.6042 +272 C B 13 LEU 98.31 231 231 120 5.640 5.640 4.050 0.7362 0.7362 0.7362 0.5929 +273 C B 14 SER 98.12 231 231 120 5.640 5.640 4.050 0.6848 0.6848 0.6848 0.5313 +274 C B 15 PRO 98.06 231 231 120 5.640 5.640 4.050 0.7305 0.7305 0.7305 0.5857 +275 C B 16 GLY 98.44 231 231 120 5.640 5.640 4.050 0.7149 0.7149 0.7149 0.5665 +276 C B 17 GLU 98.50 231 231 120 5.640 5.640 4.050 0.7425 0.7425 0.7425 0.6004 +277 C B 18 ARG 98.56 231 231 120 5.640 5.640 4.050 0.7584 0.7584 0.7584 0.6209 +278 C B 19 ALA 98.75 231 231 120 5.640 5.640 4.050 0.7790 0.7790 0.7790 0.6478 +279 C B 20 THR 98.75 231 231 120 5.640 5.640 4.050 0.7630 0.7630 0.7630 0.6271 +280 C B 21 LEU 98.81 231 231 120 5.640 5.640 4.050 0.7564 0.7564 0.7564 0.6188 +281 C B 22 SER 98.88 231 231 120 5.640 5.640 4.050 0.7968 0.7968 0.7968 0.6722 +282 C B 23 CYS 98.88 231 231 120 5.640 5.640 4.050 0.8682 0.8682 0.8682 0.7742 +283 C B 24 ARG 98.88 231 231 120 5.640 5.640 4.050 0.8254 0.8254 0.8254 0.7117 +284 C B 25 ALA 98.81 231 231 120 5.640 5.640 4.050 0.8600 0.8600 0.8600 0.7617 +285 C B 26 SER 98.75 231 231 120 5.640 5.640 4.050 0.8358 0.8358 0.8358 0.7265 +286 C B 27 LYS 97.88 231 231 120 5.640 5.640 4.050 0.7093 0.7093 0.7093 0.5612 +287 C B 28 GLY 97.31 231 231 120 5.640 5.640 4.050 0.7757 0.7757 0.7757 0.6448 +288 C B 29 VAL 96.50 231 231 120 5.640 5.640 4.050 0.7963 0.7963 0.7963 0.6721 +289 C B 30 SER 92.19 231 231 120 5.640 5.640 4.050 0.7784 0.7784 0.7784 0.6473 +290 C B 31 THR 84.62 231 231 120 5.640 5.640 4.050 0.5925 0.5925 0.5925 0.4339 +291 C B 32 SER 79.12 231 231 120 5.640 5.640 4.050 0.4282 0.4282 0.4282 0.2824 +292 C B 33 GLY 82.25 231 231 120 5.640 5.640 4.050 0.4818 0.4818 0.4818 0.3308 +293 C B 34 TYR 87.00 231 231 120 5.640 5.640 4.050 0.6635 0.6635 0.6635 0.5101 +294 C B 35 SER 93.38 231 231 120 5.640 5.640 4.050 0.8178 0.8178 0.8178 0.7012 +295 C B 36 TYR 93.88 231 231 120 5.640 5.640 4.050 0.8679 0.8679 0.8679 0.7741 +296 C B 37 LEU 97.75 231 231 120 5.640 5.640 4.050 0.8781 0.8781 0.8781 0.7898 +297 C B 38 HIS 98.44 231 231 120 5.640 5.640 4.050 0.8997 0.8997 0.8997 0.8237 +298 C B 39 TRP 98.94 231 231 120 5.640 5.640 4.050 0.9227 0.9227 0.9227 0.8611 +299 C B 40 TYR 98.94 231 231 120 5.640 5.640 4.050 0.9223 0.9223 0.9223 0.8606 +300 C B 41 GLN 98.94 231 231 120 5.640 5.640 4.050 0.9084 0.9084 0.9084 0.8377 +301 C B 42 GLN 98.88 231 231 120 5.640 5.640 4.050 0.9000 0.9000 0.9000 0.8242 +302 C B 43 LYS 98.00 231 231 120 5.640 5.640 4.050 0.8629 0.8629 0.8629 0.7670 +303 C B 44 PRO 95.31 231 231 120 5.640 5.640 4.050 0.7649 0.7649 0.7649 0.6325 +304 C B 45 GLY 94.88 231 231 120 5.640 5.640 4.050 0.7510 0.7510 0.7510 0.6168 +305 C B 46 GLN 97.94 231 231 120 5.640 5.640 4.050 0.8553 0.8553 0.8553 0.7568 +306 C B 47 ALA 98.69 231 231 120 5.640 5.640 4.050 0.8813 0.8813 0.8813 0.7955 +307 C B 48 PRO 98.81 231 231 120 5.640 5.640 4.050 0.9033 0.9033 0.9033 0.8297 +308 C B 49 ARG 98.56 231 231 120 5.640 5.640 4.050 0.8701 0.8701 0.8701 0.7784 +309 C B 50 LEU 98.62 231 231 120 5.640 5.640 4.050 0.9196 0.9196 0.9196 0.8560 +310 C B 51 LEU 98.62 231 231 120 5.640 5.640 4.050 0.9132 0.9132 0.9132 0.8454 +311 C B 52 ILE 97.94 231 231 120 5.640 5.640 4.050 0.8910 0.8910 0.8910 0.8099 +312 C B 53 TYR 95.56 231 231 120 5.640 5.640 4.050 0.8634 0.8634 0.8634 0.7676 +313 C B 54 LEU 92.88 231 231 120 5.640 5.640 4.050 0.8721 0.8721 0.8721 0.7805 +314 C B 55 ALA 96.38 231 231 120 5.640 5.640 4.050 0.8331 0.8331 0.8331 0.7233 +315 C B 56 SER 95.25 231 231 120 5.640 5.640 4.050 0.7552 0.7552 0.7552 0.6187 +316 C B 57 TYR 93.06 231 231 120 5.640 5.640 4.050 0.8562 0.8562 0.8562 0.7569 +317 C B 58 LEU 95.75 231 231 120 5.640 5.640 4.050 0.8660 0.8660 0.8660 0.7712 +318 C B 59 GLU 95.00 231 231 120 5.640 5.640 4.050 0.8431 0.8431 0.8431 0.7378 +319 C B 60 SER 92.00 231 231 120 5.640 5.640 4.050 0.7407 0.7407 0.7407 0.6034 +320 C B 61 GLY 95.19 231 231 120 5.640 5.640 4.050 0.7503 0.7503 0.7503 0.6133 +321 C B 62 VAL 97.38 231 231 120 5.640 5.640 4.050 0.8274 0.8274 0.8274 0.7150 +322 C B 63 PRO 98.31 231 231 120 5.640 5.640 4.050 0.8136 0.8136 0.8136 0.6957 +323 C B 64 ALA 98.06 231 231 120 5.640 5.640 4.050 0.7543 0.7543 0.7543 0.6177 +324 C B 65 ARG 98.56 231 231 120 5.640 5.640 4.050 0.7664 0.7664 0.7664 0.6321 +325 C B 66 PHE 98.81 231 231 120 5.640 5.640 4.050 0.8719 0.8719 0.8719 0.7798 +326 C B 67 SER 98.75 231 231 120 5.640 5.640 4.050 0.7878 0.7878 0.7878 0.6603 +327 C B 68 GLY 98.50 231 231 120 5.640 5.640 4.050 0.7599 0.7599 0.7599 0.6236 +328 C B 69 SER 98.38 231 231 120 5.640 5.640 4.050 0.7296 0.7296 0.7296 0.5863 +329 C B 70 GLY 97.94 231 231 120 5.640 5.640 4.050 0.6316 0.6316 0.6316 0.4735 +330 C B 71 SER 96.56 231 231 120 5.640 5.640 4.050 0.6381 0.6381 0.6381 0.4802 +331 C B 72 GLY 97.06 231 231 120 5.640 5.640 4.050 0.6908 0.6908 0.6908 0.5395 +332 C B 73 THR 98.62 231 231 120 5.640 5.640 4.050 0.7690 0.7690 0.7690 0.6350 +333 C B 74 ASP 98.81 231 231 120 5.640 5.640 4.050 0.7778 0.7778 0.7778 0.6463 +334 C B 75 PHE 98.88 231 231 120 5.640 5.640 4.050 0.8613 0.8613 0.8613 0.7636 +335 C B 76 THR 98.88 231 231 120 5.640 5.640 4.050 0.7953 0.7953 0.7953 0.6699 +336 C B 77 LEU 98.94 231 231 120 5.640 5.640 4.050 0.8679 0.8679 0.8679 0.7736 +337 C B 78 THR 98.94 231 231 120 5.640 5.640 4.050 0.8299 0.8299 0.8299 0.7179 +338 C B 79 ILE 98.88 231 231 120 5.640 5.640 4.050 0.8515 0.8515 0.8515 0.7489 +339 C B 80 SER 98.81 231 231 120 5.640 5.640 4.050 0.7773 0.7773 0.7773 0.6461 +340 C B 81 SER 98.62 231 231 120 5.640 5.640 4.050 0.6923 0.6923 0.6923 0.5403 +341 C B 82 LEU 98.56 231 231 120 5.640 5.640 4.050 0.8137 0.8137 0.8137 0.6945 +342 C B 83 GLU 98.50 231 231 120 5.640 5.640 4.050 0.7931 0.7931 0.7931 0.6664 +343 C B 84 PRO 97.75 231 231 120 5.640 5.640 4.050 0.7717 0.7717 0.7717 0.6386 +344 C B 85 GLU 97.94 231 231 120 5.640 5.640 4.050 0.7826 0.7826 0.7826 0.6532 +345 C B 86 ASP 98.56 231 231 120 5.640 5.640 4.050 0.8307 0.8307 0.8307 0.7189 +346 C B 87 PHE 98.50 231 231 120 5.640 5.640 4.050 0.8450 0.8450 0.8450 0.7397 +347 C B 88 ALA 98.62 231 231 120 5.640 5.640 4.050 0.8528 0.8528 0.8528 0.7516 +348 C B 89 VAL 98.81 231 231 120 5.640 5.640 4.050 0.9070 0.9070 0.9070 0.8353 +349 C B 90 TYR 98.94 231 231 120 5.640 5.640 4.050 0.9239 0.9239 0.9239 0.8631 +350 C B 91 TYR 98.94 231 231 120 5.640 5.640 4.050 0.9149 0.9149 0.9149 0.8482 +351 C B 92 CYS 98.94 231 231 120 5.640 5.640 4.050 0.8878 0.8878 0.8878 0.8052 +352 C B 93 GLN 98.75 231 231 120 5.640 5.640 4.050 0.8826 0.8826 0.8826 0.7970 +353 C B 94 HIS 97.81 231 231 120 5.640 5.640 4.050 0.8678 0.8678 0.8678 0.7746 +354 C B 95 SER 94.62 231 231 120 5.640 5.640 4.050 0.7852 0.7852 0.7852 0.6589 +355 C B 96 ARG 92.25 231 231 120 5.640 5.640 4.050 0.7810 0.7810 0.7810 0.6530 +356 C B 97 ASP 91.56 231 231 120 5.640 5.640 4.050 0.7044 0.7044 0.7044 0.5597 +357 C B 98 LEU 93.81 231 231 120 5.640 5.640 4.050 0.8211 0.8211 0.8211 0.7067 +358 C B 99 PRO 96.19 231 231 120 5.640 5.640 4.050 0.8190 0.8190 0.8190 0.7047 +359 C B 100 LEU 97.06 231 231 120 5.640 5.640 4.050 0.8663 0.8663 0.8663 0.7726 +360 C B 101 THR 98.19 231 231 120 5.640 5.640 4.050 0.8743 0.8743 0.8743 0.7846 +361 C B 102 PHE 98.75 231 231 120 5.640 5.640 4.050 0.9174 0.9174 0.9174 0.8524 +362 C B 103 GLY 98.75 231 231 120 5.640 5.640 4.050 0.8765 0.8765 0.8765 0.7874 +363 C B 104 GLY 98.25 231 231 120 5.640 5.640 4.050 0.8307 0.8307 0.8307 0.7201 +364 C B 105 GLY 98.69 231 231 120 5.640 5.640 4.050 0.8549 0.8549 0.8549 0.7546 +365 C B 106 THR 98.88 231 231 120 5.640 5.640 4.050 0.8887 0.8887 0.8887 0.8060 +366 C B 107 LYS 98.69 231 231 120 5.640 5.640 4.050 0.8713 0.8713 0.8713 0.7790 +367 C B 108 VAL 98.75 231 231 120 5.640 5.640 4.050 0.8634 0.8634 0.8634 0.7669 +368 C B 109 GLU 98.19 231 231 120 5.640 5.640 4.050 0.7002 0.7002 0.7002 0.5505 +369 C B 110 ILE 95.75 231 231 120 5.640 5.640 4.050 0.5561 0.5561 0.5561 0.3974 +370 C B 111 LYS 92.38 231 231 120 5.640 5.640 4.050 0.2205 0.2205 0.2205 0.1282 diff --git a/Example/fold_5b8c_full_data_0.json b/Example/fold_5b8c_full_data_0.json new file mode 100644 index 0000000..234f15e --- /dev/null +++ b/Example/fold_5b8c_full_data_0.json @@ -0,0 +1,8 @@ +{ + "atom_chain_ids": 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+} \ No newline at end of file diff --git a/Example/fold_5b8c_model_0.cif b/Example/fold_5b8c_model_0.cif new file mode 100644 index 0000000..88c5eb4 --- /dev/null +++ b/Example/fold_5b8c_model_0.cif @@ -0,0 +1,3843 @@ +# By using this file you agree to the legally binding terms of use found at alphafoldserver.com/output-terms +data_3f3b1e7b60e5a56d +# +_entry.id 3f3b1e7b60e5a56d +# +loop_ +_atom_type.symbol +C +N +O +S +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +"Google DeepMind" 1 +"Isomorphic Labs" 2 +# +_audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic +_audit_conform.dict_name mmcif_ma.dic +_audit_conform.dict_version 1.4.5 +# +loop_ +_chem_comp.formula +_chem_comp.formula_weight +_chem_comp.id +_chem_comp.mon_nstd_flag +_chem_comp.name +_chem_comp.pdbx_smiles +_chem_comp.pdbx_synonyms +_chem_comp.type +"C3 H7 N O2" 89.093 ALA y ALANINE C[C@H](N)C(O)=O ? "L-PEPTIDE LINKING" +"C6 H15 N4 O2" 175.209 ARG y ARGININE N[C@@H](CCCNC(N)=[NH2+])C(O)=O ? "L-PEPTIDE LINKING" +"C4 H8 N2 O3" 132.118 ASN y ASPARAGINE N[C@@H](CC(N)=O)C(O)=O ? "L-PEPTIDE LINKING" +"C4 H7 N O4" 133.103 ASP y "ASPARTIC ACID" N[C@@H](CC(O)=O)C(O)=O ? "L-PEPTIDE LINKING" +"C3 H7 N O2 S" 121.158 CYS y CYSTEINE N[C@@H](CS)C(O)=O ? "L-PEPTIDE LINKING" +"C5 H10 N2 O3" 146.144 GLN y GLUTAMINE N[C@@H](CCC(N)=O)C(O)=O ? "L-PEPTIDE LINKING" +"C5 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" N[C@@H](CCC(O)=O)C(O)=O ? "L-PEPTIDE LINKING" +"C2 H5 N O2" 75.067 GLY y GLYCINE NCC(O)=O ? "PEPTIDE LINKING" +"C6 H10 N3 O2" 156.162 HIS y HISTIDINE N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O ? "L-PEPTIDE LINKING" +"C6 H13 N O2" 131.173 ILE y ISOLEUCINE CC[C@H](C)[C@H](N)C(O)=O ? "L-PEPTIDE LINKING" +"C6 H13 N O2" 131.173 LEU y LEUCINE CC(C)C[C@H](N)C(O)=O ? "L-PEPTIDE LINKING" +"C6 H15 N2 O2" 147.195 LYS y LYSINE N[C@@H](CCCC[NH3+])C(O)=O ? "L-PEPTIDE LINKING" +"C5 H11 N O2 S" 149.211 MET y METHIONINE CSCC[C@H](N)C(O)=O ? "L-PEPTIDE LINKING" +"C9 H11 N O2" 165.189 PHE y PHENYLALANINE N[C@@H](Cc1ccccc1)C(O)=O ? "L-PEPTIDE LINKING" +"C5 H9 N O2" 115.130 PRO y PROLINE OC(=O)[C@@H]1CCCN1 ? "L-PEPTIDE LINKING" +"C3 H7 N O3" 105.093 SER y SERINE N[C@@H](CO)C(O)=O ? "L-PEPTIDE LINKING" +"C4 H9 N O3" 119.119 THR y THREONINE C[C@@H](O)[C@H](N)C(O)=O ? "L-PEPTIDE LINKING" +"C11 H12 N2 O2" 204.225 TRP y TRYPTOPHAN N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O ? "L-PEPTIDE LINKING" +"C9 H11 N O3" 181.189 TYR y TYROSINE N[C@@H](Cc1ccc(O)cc1)C(O)=O ? "L-PEPTIDE LINKING" +"C5 H11 N O2" 117.146 VAL y VALINE CC(C)[C@H](N)C(O)=O ? "L-PEPTIDE LINKING" +# +_citation.book_publisher ? +_citation.country UK +_citation.id primary +_citation.journal_full Nature +_citation.journal_id_ASTM NATUAS +_citation.journal_id_CSD 0006 +_citation.journal_id_ISSN 0028-0836 +_citation.journal_volume 630 +_citation.page_first 493 +_citation.page_last 500 +_citation.pdbx_database_id_DOI 10.1038/s41586-024-07487-w +_citation.pdbx_database_id_PubMed 38718835 +_citation.title "Accurate structure prediction of biomolecular interactions with AlphaFold 3" +_citation.year 2024 +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +primary "Google DeepMind" 1 +primary "Isomorphic Labs" 2 +# +loop_ +_entity.id +_entity.pdbx_description +_entity.type +1 . polymer +2 . polymer +3 . polymer +# +loop_ +_entity_poly.entity_id +_entity_poly.pdbx_strand_id +_entity_poly.type +1 A polypeptide(L) +2 B polypeptide(L) +3 C polypeptide(L) +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.hetero +_entity_poly_seq.mon_id +_entity_poly_seq.num +1 n GLY 1 +1 n SER 2 +1 n TRP 3 +1 n ASN 4 +1 n PRO 5 +1 n PRO 6 +1 n THR 7 +1 n PHE 8 +1 n SER 9 +1 n PRO 10 +1 n ALA 11 +1 n LEU 12 +1 n LEU 13 +1 n VAL 14 +1 n VAL 15 +1 n THR 16 +1 n GLU 17 +1 n GLY 18 +1 n ASP 19 +1 n ASN 20 +1 n ALA 21 +1 n THR 22 +1 n PHE 23 +1 n THR 24 +1 n CYS 25 +1 n SER 26 +1 n PHE 27 +1 n SER 28 +1 n ASN 29 +1 n THR 30 +1 n SER 31 +1 n GLU 32 +1 n SER 33 +1 n PHE 34 +1 n VAL 35 +1 n LEU 36 +1 n ASN 37 +1 n TRP 38 +1 n TYR 39 +1 n ARG 40 +1 n MET 41 +1 n SER 42 +1 n PRO 43 +1 n SER 44 +1 n ASN 45 +1 n GLN 46 +1 n THR 47 +1 n ASP 48 +1 n LYS 49 +1 n LEU 50 +1 n ALA 51 +1 n ALA 52 +1 n PHE 53 +1 n PRO 54 +1 n GLU 55 +1 n ASP 56 +1 n ARG 57 +1 n SER 58 +1 n GLN 59 +1 n PRO 60 +1 n GLY 61 +1 n GLN 62 +1 n ASP 63 +1 n SER 64 +1 n ARG 65 +1 n PHE 66 +1 n ARG 67 +1 n VAL 68 +1 n THR 69 +1 n GLN 70 +1 n LEU 71 +1 n PRO 72 +1 n ASN 73 +1 n GLY 74 +1 n ARG 75 +1 n ASP 76 +1 n PHE 77 +1 n HIS 78 +1 n MET 79 +1 n SER 80 +1 n VAL 81 +1 n VAL 82 +1 n ARG 83 +1 n ALA 84 +1 n ARG 85 +1 n ARG 86 +1 n ASN 87 +1 n ASP 88 +1 n SER 89 +1 n GLY 90 +1 n THR 91 +1 n TYR 92 +1 n LEU 93 +1 n CYS 94 +1 n GLY 95 +1 n ALA 96 +1 n ILE 97 +1 n SER 98 +1 n LEU 99 +1 n ALA 100 +1 n PRO 101 +1 n LYS 102 +1 n ALA 103 +1 n GLN 104 +1 n ILE 105 +1 n LYS 106 +1 n GLU 107 +1 n SER 108 +1 n LEU 109 +1 n ARG 110 +1 n ALA 111 +1 n GLU 112 +1 n LEU 113 +1 n ARG 114 +1 n VAL 115 +1 n THR 116 +1 n GLU 117 +1 n ARG 118 +1 n ARG 119 +1 n ALA 120 +1 n GLU 121 +1 n VAL 122 +1 n PRO 123 +1 n THR 124 +1 n ALA 125 +1 n HIS 126 +1 n PRO 127 +1 n SER 128 +1 n PRO 129 +1 n SER 130 +1 n PRO 131 +1 n THR 132 +1 n SER 133 +1 n GLU 134 +1 n ASN 135 +1 n LEU 136 +1 n TYR 137 +1 n PHE 138 +1 n GLN 139 +2 n GLN 1 +2 n VAL 2 +2 n GLN 3 +2 n LEU 4 +2 n VAL 5 +2 n GLN 6 +2 n SER 7 +2 n GLY 8 +2 n VAL 9 +2 n GLU 10 +2 n VAL 11 +2 n LYS 12 +2 n LYS 13 +2 n PRO 14 +2 n GLY 15 +2 n ALA 16 +2 n SER 17 +2 n VAL 18 +2 n LYS 19 +2 n VAL 20 +2 n SER 21 +2 n CYS 22 +2 n LYS 23 +2 n ALA 24 +2 n SER 25 +2 n GLY 26 +2 n TYR 27 +2 n THR 28 +2 n PHE 29 +2 n THR 30 +2 n ASN 31 +2 n TYR 32 +2 n TYR 33 +2 n MET 34 +2 n TYR 35 +2 n TRP 36 +2 n VAL 37 +2 n ARG 38 +2 n GLN 39 +2 n ALA 40 +2 n PRO 41 +2 n GLY 42 +2 n GLN 43 +2 n GLY 44 +2 n LEU 45 +2 n GLU 46 +2 n TRP 47 +2 n MET 48 +2 n GLY 49 +2 n GLY 50 +2 n ILE 51 +2 n ASN 52 +2 n PRO 53 +2 n SER 54 +2 n ASN 55 +2 n GLY 56 +2 n GLY 57 +2 n THR 58 +2 n ASN 59 +2 n PHE 60 +2 n ASN 61 +2 n GLU 62 +2 n LYS 63 +2 n PHE 64 +2 n LYS 65 +2 n ASN 66 +2 n ARG 67 +2 n VAL 68 +2 n THR 69 +2 n LEU 70 +2 n THR 71 +2 n THR 72 +2 n ASP 73 +2 n SER 74 +2 n SER 75 +2 n THR 76 +2 n THR 77 +2 n THR 78 +2 n ALA 79 +2 n TYR 80 +2 n MET 81 +2 n GLU 82 +2 n LEU 83 +2 n LYS 84 +2 n SER 85 +2 n LEU 86 +2 n GLN 87 +2 n PHE 88 +2 n ASP 89 +2 n ASP 90 +2 n THR 91 +2 n ALA 92 +2 n VAL 93 +2 n TYR 94 +2 n TYR 95 +2 n CYS 96 +2 n ALA 97 +2 n ARG 98 +2 n ARG 99 +2 n ASP 100 +2 n TYR 101 +2 n ARG 102 +2 n PHE 103 +2 n ASP 104 +2 n MET 105 +2 n GLY 106 +2 n PHE 107 +2 n ASP 108 +2 n TYR 109 +2 n TRP 110 +2 n GLY 111 +2 n GLN 112 +2 n GLY 113 +2 n THR 114 +2 n THR 115 +2 n VAL 116 +2 n THR 117 +2 n VAL 118 +2 n SER 119 +2 n SER 120 +3 n GLU 1 +3 n ILE 2 +3 n VAL 3 +3 n LEU 4 +3 n THR 5 +3 n GLN 6 +3 n SER 7 +3 n PRO 8 +3 n ALA 9 +3 n THR 10 +3 n LEU 11 +3 n SER 12 +3 n LEU 13 +3 n SER 14 +3 n PRO 15 +3 n GLY 16 +3 n GLU 17 +3 n ARG 18 +3 n ALA 19 +3 n THR 20 +3 n LEU 21 +3 n SER 22 +3 n CYS 23 +3 n ARG 24 +3 n ALA 25 +3 n SER 26 +3 n LYS 27 +3 n GLY 28 +3 n VAL 29 +3 n SER 30 +3 n THR 31 +3 n SER 32 +3 n GLY 33 +3 n TYR 34 +3 n SER 35 +3 n TYR 36 +3 n LEU 37 +3 n HIS 38 +3 n TRP 39 +3 n TYR 40 +3 n GLN 41 +3 n GLN 42 +3 n LYS 43 +3 n PRO 44 +3 n GLY 45 +3 n GLN 46 +3 n ALA 47 +3 n PRO 48 +3 n ARG 49 +3 n LEU 50 +3 n LEU 51 +3 n ILE 52 +3 n TYR 53 +3 n LEU 54 +3 n ALA 55 +3 n SER 56 +3 n TYR 57 +3 n LEU 58 +3 n GLU 59 +3 n SER 60 +3 n GLY 61 +3 n VAL 62 +3 n PRO 63 +3 n ALA 64 +3 n ARG 65 +3 n PHE 66 +3 n SER 67 +3 n GLY 68 +3 n SER 69 +3 n GLY 70 +3 n SER 71 +3 n GLY 72 +3 n THR 73 +3 n ASP 74 +3 n PHE 75 +3 n THR 76 +3 n LEU 77 +3 n THR 78 +3 n ILE 79 +3 n SER 80 +3 n SER 81 +3 n LEU 82 +3 n GLU 83 +3 n PRO 84 +3 n GLU 85 +3 n ASP 86 +3 n PHE 87 +3 n ALA 88 +3 n VAL 89 +3 n TYR 90 +3 n TYR 91 +3 n CYS 92 +3 n GLN 93 +3 n HIS 94 +3 n SER 95 +3 n ARG 96 +3 n ASP 97 +3 n LEU 98 +3 n PRO 99 +3 n LEU 100 +3 n THR 101 +3 n PHE 102 +3 n GLY 103 +3 n GLY 104 +3 n GLY 105 +3 n THR 106 +3 n LYS 107 +3 n VAL 108 +3 n GLU 109 +3 n ILE 110 +3 n LYS 111 +# +_ma_data.content_type "model coordinates" +_ma_data.id 1 +_ma_data.name Model +# +_ma_model_list.data_id 1 +_ma_model_list.model_group_id 1 +_ma_model_list.model_group_name "AlphaFold-beta-20231127 (52ceabbc-a146-4d20-8f14-848cbf63912f @ 2025-11-30 21:41:31)" +_ma_model_list.model_id 1 +_ma_model_list.model_name "Top ranked model" +_ma_model_list.model_type "Ab initio model" +_ma_model_list.ordinal_id 1 +# +loop_ +_ma_protocol_step.method_type +_ma_protocol_step.ordinal_id +_ma_protocol_step.protocol_id +_ma_protocol_step.step_id +"coevolution MSA" 1 1 1 +"template search" 2 1 2 +modeling 3 1 3 +# +loop_ +_ma_qa_metric.id +_ma_qa_metric.mode +_ma_qa_metric.name +_ma_qa_metric.software_group_id +_ma_qa_metric.type +1 global pLDDT 1 pLDDT +2 local pLDDT 1 pLDDT +# +_ma_qa_metric_global.metric_id 1 +_ma_qa_metric_global.metric_value 89.74 +_ma_qa_metric_global.model_id 1 +_ma_qa_metric_global.ordinal_id 1 +# +_ma_software_group.group_id 1 +_ma_software_group.ordinal_id 1 +_ma_software_group.software_id 1 +# +loop_ +_ma_target_entity.data_id +_ma_target_entity.entity_id +_ma_target_entity.origin +1 1 . +1 2 . +1 3 . +# +loop_ +_ma_target_entity_instance.asym_id +_ma_target_entity_instance.details +_ma_target_entity_instance.entity_id +A . 1 +B . 2 +C . 3 +# +loop_ +_pdbx_data_usage.details +_pdbx_data_usage.id +_pdbx_data_usage.type +_pdbx_data_usage.url +;NON-COMMERCIAL USE ONLY, BY USING THIS FILE YOU AGREE TO THE TERMS OF USE FOUND +AT alphafoldserver.com/output-terms. +; +1 license ? +;THE INFORMATION IS NOT INTENDED FOR, HAS NOT BEEN VALIDATED FOR, AND IS NOT +APPROVED FOR CLINICAL USE. IT SHOULD NOT BE USED FOR CLINICAL PURPOSE OR RELIED +ON FOR MEDICAL OR OTHER PROFESSIONAL ADVICE. IT IS THEORETICAL MODELLING ONLY +AND CAUTION SHOULD BE EXERCISED IN ITS USE. IT IS PROVIDED "AS-IS" WITHOUT ANY +WARRANTY OF ANY KIND, WHETHER EXPRESSED OR IMPLIED. NO WARRANTY IS GIVEN THAT +USE OF THE INFORMATION SHALL NOT INFRINGE THE RIGHTS OF ANY THIRD PARTY. +; +2 disclaimer ? +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.hetero +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.pdb_ins_code +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.seq_id +A 1 1 n GLY . 1 A 1 +A 2 1 n SER . 2 A 2 +A 3 1 n TRP . 3 A 3 +A 4 1 n ASN . 4 A 4 +A 5 1 n PRO . 5 A 5 +A 6 1 n PRO . 6 A 6 +A 7 1 n THR . 7 A 7 +A 8 1 n PHE . 8 A 8 +A 9 1 n SER . 9 A 9 +A 10 1 n PRO . 10 A 10 +A 11 1 n ALA . 11 A 11 +A 12 1 n LEU . 12 A 12 +A 13 1 n LEU . 13 A 13 +A 14 1 n VAL . 14 A 14 +A 15 1 n VAL . 15 A 15 +A 16 1 n THR . 16 A 16 +A 17 1 n GLU . 17 A 17 +A 18 1 n GLY . 18 A 18 +A 19 1 n ASP . 19 A 19 +A 20 1 n ASN . 20 A 20 +A 21 1 n ALA . 21 A 21 +A 22 1 n THR . 22 A 22 +A 23 1 n PHE . 23 A 23 +A 24 1 n THR . 24 A 24 +A 25 1 n CYS . 25 A 25 +A 26 1 n SER . 26 A 26 +A 27 1 n PHE . 27 A 27 +A 28 1 n SER . 28 A 28 +A 29 1 n ASN . 29 A 29 +A 30 1 n THR . 30 A 30 +A 31 1 n SER . 31 A 31 +A 32 1 n GLU . 32 A 32 +A 33 1 n SER . 33 A 33 +A 34 1 n PHE . 34 A 34 +A 35 1 n VAL . 35 A 35 +A 36 1 n LEU . 36 A 36 +A 37 1 n ASN . 37 A 37 +A 38 1 n TRP . 38 A 38 +A 39 1 n TYR . 39 A 39 +A 40 1 n ARG . 40 A 40 +A 41 1 n MET . 41 A 41 +A 42 1 n SER . 42 A 42 +A 43 1 n PRO . 43 A 43 +A 44 1 n SER . 44 A 44 +A 45 1 n ASN . 45 A 45 +A 46 1 n GLN . 46 A 46 +A 47 1 n THR . 47 A 47 +A 48 1 n ASP . 48 A 48 +A 49 1 n LYS . 49 A 49 +A 50 1 n LEU . 50 A 50 +A 51 1 n ALA . 51 A 51 +A 52 1 n ALA . 52 A 52 +A 53 1 n PHE . 53 A 53 +A 54 1 n PRO . 54 A 54 +A 55 1 n GLU . 55 A 55 +A 56 1 n ASP . 56 A 56 +A 57 1 n ARG . 57 A 57 +A 58 1 n SER . 58 A 58 +A 59 1 n GLN . 59 A 59 +A 60 1 n PRO . 60 A 60 +A 61 1 n GLY . 61 A 61 +A 62 1 n GLN . 62 A 62 +A 63 1 n ASP . 63 A 63 +A 64 1 n SER . 64 A 64 +A 65 1 n ARG . 65 A 65 +A 66 1 n PHE . 66 A 66 +A 67 1 n ARG . 67 A 67 +A 68 1 n VAL . 68 A 68 +A 69 1 n THR . 69 A 69 +A 70 1 n GLN . 70 A 70 +A 71 1 n LEU . 71 A 71 +A 72 1 n PRO . 72 A 72 +A 73 1 n ASN . 73 A 73 +A 74 1 n GLY . 74 A 74 +A 75 1 n ARG . 75 A 75 +A 76 1 n ASP . 76 A 76 +A 77 1 n PHE . 77 A 77 +A 78 1 n HIS . 78 A 78 +A 79 1 n MET . 79 A 79 +A 80 1 n SER . 80 A 80 +A 81 1 n VAL . 81 A 81 +A 82 1 n VAL . 82 A 82 +A 83 1 n ARG . 83 A 83 +A 84 1 n ALA . 84 A 84 +A 85 1 n ARG . 85 A 85 +A 86 1 n ARG . 86 A 86 +A 87 1 n ASN . 87 A 87 +A 88 1 n ASP . 88 A 88 +A 89 1 n SER . 89 A 89 +A 90 1 n GLY . 90 A 90 +A 91 1 n THR . 91 A 91 +A 92 1 n TYR . 92 A 92 +A 93 1 n LEU . 93 A 93 +A 94 1 n CYS . 94 A 94 +A 95 1 n GLY . 95 A 95 +A 96 1 n ALA . 96 A 96 +A 97 1 n ILE . 97 A 97 +A 98 1 n SER . 98 A 98 +A 99 1 n LEU . 99 A 99 +A 100 1 n ALA . 100 A 100 +A 101 1 n PRO . 101 A 101 +A 102 1 n LYS . 102 A 102 +A 103 1 n ALA . 103 A 103 +A 104 1 n GLN . 104 A 104 +A 105 1 n ILE . 105 A 105 +A 106 1 n LYS . 106 A 106 +A 107 1 n GLU . 107 A 107 +A 108 1 n SER . 108 A 108 +A 109 1 n LEU . 109 A 109 +A 110 1 n ARG . 110 A 110 +A 111 1 n ALA . 111 A 111 +A 112 1 n GLU . 112 A 112 +A 113 1 n LEU . 113 A 113 +A 114 1 n ARG . 114 A 114 +A 115 1 n VAL . 115 A 115 +A 116 1 n THR . 116 A 116 +A 117 1 n GLU . 117 A 117 +A 118 1 n ARG . 118 A 118 +A 119 1 n ARG . 119 A 119 +A 120 1 n ALA . 120 A 120 +A 121 1 n GLU . 121 A 121 +A 122 1 n VAL . 122 A 122 +A 123 1 n PRO . 123 A 123 +A 124 1 n THR . 124 A 124 +A 125 1 n ALA . 125 A 125 +A 126 1 n HIS . 126 A 126 +A 127 1 n PRO . 127 A 127 +A 128 1 n SER . 128 A 128 +A 129 1 n PRO . 129 A 129 +A 130 1 n SER . 130 A 130 +A 131 1 n PRO . 131 A 131 +A 132 1 n THR . 132 A 132 +A 133 1 n SER . 133 A 133 +A 134 1 n GLU . 134 A 134 +A 135 1 n ASN . 135 A 135 +A 136 1 n LEU . 136 A 136 +A 137 1 n TYR . 137 A 137 +A 138 1 n PHE . 138 A 138 +A 139 1 n GLN . 139 A 139 +B 1 2 n GLN . 1 B 1 +B 2 2 n VAL . 2 B 2 +B 3 2 n GLN . 3 B 3 +B 4 2 n LEU . 4 B 4 +B 5 2 n VAL . 5 B 5 +B 6 2 n GLN . 6 B 6 +B 7 2 n SER . 7 B 7 +B 8 2 n GLY . 8 B 8 +B 9 2 n VAL . 9 B 9 +B 10 2 n GLU . 10 B 10 +B 11 2 n VAL . 11 B 11 +B 12 2 n LYS . 12 B 12 +B 13 2 n LYS . 13 B 13 +B 14 2 n PRO . 14 B 14 +B 15 2 n GLY . 15 B 15 +B 16 2 n ALA . 16 B 16 +B 17 2 n SER . 17 B 17 +B 18 2 n VAL . 18 B 18 +B 19 2 n LYS . 19 B 19 +B 20 2 n VAL . 20 B 20 +B 21 2 n SER . 21 B 21 +B 22 2 n CYS . 22 B 22 +B 23 2 n LYS . 23 B 23 +B 24 2 n ALA . 24 B 24 +B 25 2 n SER . 25 B 25 +B 26 2 n GLY . 26 B 26 +B 27 2 n TYR . 27 B 27 +B 28 2 n THR . 28 B 28 +B 29 2 n PHE . 29 B 29 +B 30 2 n THR . 30 B 30 +B 31 2 n ASN . 31 B 31 +B 32 2 n TYR . 32 B 32 +B 33 2 n TYR . 33 B 33 +B 34 2 n MET . 34 B 34 +B 35 2 n TYR . 35 B 35 +B 36 2 n TRP . 36 B 36 +B 37 2 n VAL . 37 B 37 +B 38 2 n ARG . 38 B 38 +B 39 2 n GLN . 39 B 39 +B 40 2 n ALA . 40 B 40 +B 41 2 n PRO . 41 B 41 +B 42 2 n GLY . 42 B 42 +B 43 2 n GLN . 43 B 43 +B 44 2 n GLY . 44 B 44 +B 45 2 n LEU . 45 B 45 +B 46 2 n GLU . 46 B 46 +B 47 2 n TRP . 47 B 47 +B 48 2 n MET . 48 B 48 +B 49 2 n GLY . 49 B 49 +B 50 2 n GLY . 50 B 50 +B 51 2 n ILE . 51 B 51 +B 52 2 n ASN . 52 B 52 +B 53 2 n PRO . 53 B 53 +B 54 2 n SER . 54 B 54 +B 55 2 n ASN . 55 B 55 +B 56 2 n GLY . 56 B 56 +B 57 2 n GLY . 57 B 57 +B 58 2 n THR . 58 B 58 +B 59 2 n ASN . 59 B 59 +B 60 2 n PHE . 60 B 60 +B 61 2 n ASN . 61 B 61 +B 62 2 n GLU . 62 B 62 +B 63 2 n LYS . 63 B 63 +B 64 2 n PHE . 64 B 64 +B 65 2 n LYS . 65 B 65 +B 66 2 n ASN . 66 B 66 +B 67 2 n ARG . 67 B 67 +B 68 2 n VAL . 68 B 68 +B 69 2 n THR . 69 B 69 +B 70 2 n LEU . 70 B 70 +B 71 2 n THR . 71 B 71 +B 72 2 n THR . 72 B 72 +B 73 2 n ASP . 73 B 73 +B 74 2 n SER . 74 B 74 +B 75 2 n SER . 75 B 75 +B 76 2 n THR . 76 B 76 +B 77 2 n THR . 77 B 77 +B 78 2 n THR . 78 B 78 +B 79 2 n ALA . 79 B 79 +B 80 2 n TYR . 80 B 80 +B 81 2 n MET . 81 B 81 +B 82 2 n GLU . 82 B 82 +B 83 2 n LEU . 83 B 83 +B 84 2 n LYS . 84 B 84 +B 85 2 n SER . 85 B 85 +B 86 2 n LEU . 86 B 86 +B 87 2 n GLN . 87 B 87 +B 88 2 n PHE . 88 B 88 +B 89 2 n ASP . 89 B 89 +B 90 2 n ASP . 90 B 90 +B 91 2 n THR . 91 B 91 +B 92 2 n ALA . 92 B 92 +B 93 2 n VAL . 93 B 93 +B 94 2 n TYR . 94 B 94 +B 95 2 n TYR . 95 B 95 +B 96 2 n CYS . 96 B 96 +B 97 2 n ALA . 97 B 97 +B 98 2 n ARG . 98 B 98 +B 99 2 n ARG . 99 B 99 +B 100 2 n ASP . 100 B 100 +B 101 2 n TYR . 101 B 101 +B 102 2 n ARG . 102 B 102 +B 103 2 n PHE . 103 B 103 +B 104 2 n ASP . 104 B 104 +B 105 2 n MET . 105 B 105 +B 106 2 n GLY . 106 B 106 +B 107 2 n PHE . 107 B 107 +B 108 2 n ASP . 108 B 108 +B 109 2 n TYR . 109 B 109 +B 110 2 n TRP . 110 B 110 +B 111 2 n GLY . 111 B 111 +B 112 2 n GLN . 112 B 112 +B 113 2 n GLY . 113 B 113 +B 114 2 n THR . 114 B 114 +B 115 2 n THR . 115 B 115 +B 116 2 n VAL . 116 B 116 +B 117 2 n THR . 117 B 117 +B 118 2 n VAL . 118 B 118 +B 119 2 n SER . 119 B 119 +B 120 2 n SER . 120 B 120 +C 1 3 n GLU . 1 C 1 +C 2 3 n ILE . 2 C 2 +C 3 3 n VAL . 3 C 3 +C 4 3 n LEU . 4 C 4 +C 5 3 n THR . 5 C 5 +C 6 3 n GLN . 6 C 6 +C 7 3 n SER . 7 C 7 +C 8 3 n PRO . 8 C 8 +C 9 3 n ALA . 9 C 9 +C 10 3 n THR . 10 C 10 +C 11 3 n LEU . 11 C 11 +C 12 3 n SER . 12 C 12 +C 13 3 n LEU . 13 C 13 +C 14 3 n SER . 14 C 14 +C 15 3 n PRO . 15 C 15 +C 16 3 n GLY . 16 C 16 +C 17 3 n GLU . 17 C 17 +C 18 3 n ARG . 18 C 18 +C 19 3 n ALA . 19 C 19 +C 20 3 n THR . 20 C 20 +C 21 3 n LEU . 21 C 21 +C 22 3 n SER . 22 C 22 +C 23 3 n CYS . 23 C 23 +C 24 3 n ARG . 24 C 24 +C 25 3 n ALA . 25 C 25 +C 26 3 n SER . 26 C 26 +C 27 3 n LYS . 27 C 27 +C 28 3 n GLY . 28 C 28 +C 29 3 n VAL . 29 C 29 +C 30 3 n SER . 30 C 30 +C 31 3 n THR . 31 C 31 +C 32 3 n SER . 32 C 32 +C 33 3 n GLY . 33 C 33 +C 34 3 n TYR . 34 C 34 +C 35 3 n SER . 35 C 35 +C 36 3 n TYR . 36 C 36 +C 37 3 n LEU . 37 C 37 +C 38 3 n HIS . 38 C 38 +C 39 3 n TRP . 39 C 39 +C 40 3 n TYR . 40 C 40 +C 41 3 n GLN . 41 C 41 +C 42 3 n GLN . 42 C 42 +C 43 3 n LYS . 43 C 43 +C 44 3 n PRO . 44 C 44 +C 45 3 n GLY . 45 C 45 +C 46 3 n GLN . 46 C 46 +C 47 3 n ALA . 47 C 47 +C 48 3 n PRO . 48 C 48 +C 49 3 n ARG . 49 C 49 +C 50 3 n LEU . 50 C 50 +C 51 3 n LEU . 51 C 51 +C 52 3 n ILE . 52 C 52 +C 53 3 n TYR . 53 C 53 +C 54 3 n LEU . 54 C 54 +C 55 3 n ALA . 55 C 55 +C 56 3 n SER . 56 C 56 +C 57 3 n TYR . 57 C 57 +C 58 3 n LEU . 58 C 58 +C 59 3 n GLU . 59 C 59 +C 60 3 n SER . 60 C 60 +C 61 3 n GLY . 61 C 61 +C 62 3 n VAL . 62 C 62 +C 63 3 n PRO . 63 C 63 +C 64 3 n ALA . 64 C 64 +C 65 3 n ARG . 65 C 65 +C 66 3 n PHE . 66 C 66 +C 67 3 n SER . 67 C 67 +C 68 3 n GLY . 68 C 68 +C 69 3 n SER . 69 C 69 +C 70 3 n GLY . 70 C 70 +C 71 3 n SER . 71 C 71 +C 72 3 n GLY . 72 C 72 +C 73 3 n THR . 73 C 73 +C 74 3 n ASP . 74 C 74 +C 75 3 n PHE . 75 C 75 +C 76 3 n THR . 76 C 76 +C 77 3 n LEU . 77 C 77 +C 78 3 n THR . 78 C 78 +C 79 3 n ILE . 79 C 79 +C 80 3 n SER . 80 C 80 +C 81 3 n SER . 81 C 81 +C 82 3 n LEU . 82 C 82 +C 83 3 n GLU . 83 C 83 +C 84 3 n PRO . 84 C 84 +C 85 3 n GLU . 85 C 85 +C 86 3 n ASP . 86 C 86 +C 87 3 n PHE . 87 C 87 +C 88 3 n ALA . 88 C 88 +C 89 3 n VAL . 89 C 89 +C 90 3 n TYR . 90 C 90 +C 91 3 n TYR . 91 C 91 +C 92 3 n CYS . 92 C 92 +C 93 3 n GLN . 93 C 93 +C 94 3 n HIS . 94 C 94 +C 95 3 n SER . 95 C 95 +C 96 3 n ARG . 96 C 96 +C 97 3 n ASP . 97 C 97 +C 98 3 n LEU . 98 C 98 +C 99 3 n PRO . 99 C 99 +C 100 3 n LEU . 100 C 100 +C 101 3 n THR . 101 C 101 +C 102 3 n PHE . 102 C 102 +C 103 3 n GLY . 103 C 103 +C 104 3 n GLY . 104 C 104 +C 105 3 n GLY . 105 C 105 +C 106 3 n THR . 106 C 106 +C 107 3 n LYS . 107 C 107 +C 108 3 n VAL . 108 C 108 +C 109 3 n GLU . 109 C 109 +C 110 3 n ILE . 110 C 110 +C 111 3 n LYS . 111 C 111 +# +_software.classification other +_software.date ? +_software.description "Structure prediction" +_software.name AlphaFold +_software.pdbx_ordinal 1 +_software.type package +_software.version "AlphaFold-beta-20231127 (52ceabbc-a146-4d20-8f14-848cbf63912f @ 2025-11-30 21:41:31)" +# +loop_ +_struct_asym.entity_id +_struct_asym.id +1 A +2 B +3 C +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.auth_seq_id +_atom_site.auth_asym_id +_atom_site.pdbx_PDB_model_num +ATOM 1 N N . GLY A 1 1 ? -4.243 -20.770 -16.507 1.00 55.37 1 A 1 +ATOM 2 C CA . GLY A 1 1 ? -4.606 -22.180 -16.246 1.00 59.65 1 A 1 +ATOM 3 C C . GLY A 1 1 ? -4.954 -22.365 -14.786 1.00 65.02 1 A 1 +ATOM 4 O O . GLY A 1 1 ? -4.848 -21.416 -14.023 1.00 61.29 1 A 1 +ATOM 5 N N . SER A 1 2 ? -5.384 -23.579 -14.400 1.00 68.87 2 A 1 +ATOM 6 C CA . SER A 1 2 ? -5.489 -23.894 -12.975 1.00 73.38 2 A 1 +ATOM 7 C C . SER A 1 2 ? -4.081 -23.989 -12.391 1.00 77.26 2 A 1 +ATOM 8 O O . SER A 1 2 ? -3.241 -24.694 -12.953 1.00 74.42 2 A 1 +ATOM 9 C CB . SER A 1 2 ? -6.242 -25.204 -12.761 1.00 65.84 2 A 1 +ATOM 10 O OG . SER A 1 2 ? -6.398 -25.449 -11.375 1.00 55.51 2 A 1 +ATOM 11 N N . TRP A 1 3 ? -3.814 -23.299 -11.303 1.00 82.53 3 A 1 +ATOM 12 C CA . TRP A 1 3 ? -2.548 -23.358 -10.576 1.00 85.53 3 A 1 +ATOM 13 C C . TRP A 1 3 ? -2.796 -23.790 -9.133 1.00 86.78 3 A 1 +ATOM 14 O O . TRP A 1 3 ? -3.899 -23.620 -8.598 1.00 86.44 3 A 1 +ATOM 15 C CB . TRP A 1 3 ? -1.817 -22.016 -10.692 1.00 84.47 3 A 1 +ATOM 16 C CG . TRP A 1 3 ? -2.601 -20.811 -10.273 1.00 85.26 3 A 1 +ATOM 17 C CD1 . TRP A 1 3 ? -3.427 -20.080 -11.072 1.00 84.54 3 A 1 +ATOM 18 C CD2 . TRP A 1 3 ? -2.608 -20.146 -8.971 1.00 86.91 3 A 1 +ATOM 19 N NE1 . TRP A 1 3 ? -3.932 -19.003 -10.352 1.00 84.31 3 A 1 +ATOM 20 C CE2 . TRP A 1 3 ? -3.450 -19.006 -9.073 1.00 85.97 3 A 1 +ATOM 21 C CE3 . TRP A 1 3 ? -1.963 -20.393 -7.746 1.00 85.14 3 A 1 +ATOM 22 C CZ2 . TRP A 1 3 ? -3.639 -18.118 -7.974 1.00 83.74 3 A 1 +ATOM 23 C CZ3 . TRP A 1 3 ? -2.161 -19.514 -6.661 1.00 84.90 3 A 1 +ATOM 24 C CH2 . TRP A 1 3 ? -2.987 -18.400 -6.776 1.00 84.78 3 A 1 +ATOM 25 N N . ASN A 1 4 ? -1.802 -24.420 -8.518 1.00 89.58 4 A 1 +ATOM 26 C CA . ASN A 1 4 ? -1.914 -24.958 -7.164 1.00 91.14 4 A 1 +ATOM 27 C C . ASN A 1 4 ? -1.562 -23.889 -6.120 1.00 92.45 4 A 1 +ATOM 28 O O . ASN A 1 4 ? -0.736 -23.020 -6.403 1.00 91.76 4 A 1 +ATOM 29 C CB . ASN A 1 4 ? -1.032 -26.210 -7.032 1.00 89.41 4 A 1 +ATOM 30 C CG . ASN A 1 4 ? -1.596 -27.385 -7.810 1.00 86.82 4 A 1 +ATOM 31 O OD1 . ASN A 1 4 ? -2.787 -27.511 -8.015 1.00 80.20 4 A 1 +ATOM 32 N ND2 . ASN A 1 4 ? -0.747 -28.290 -8.261 1.00 78.14 4 A 1 +ATOM 33 N N . PRO A 1 5 ? -2.173 -23.937 -4.921 1.00 92.99 5 A 1 +ATOM 34 C CA . PRO A 1 5 ? -1.766 -23.058 -3.829 1.00 94.15 5 A 1 +ATOM 35 C C . PRO A 1 5 ? -0.298 -23.324 -3.454 1.00 95.24 5 A 1 +ATOM 36 O O . PRO A 1 5 ? 0.206 -24.428 -3.678 1.00 94.86 5 A 1 +ATOM 37 C CB . PRO A 1 5 ? -2.712 -23.372 -2.670 1.00 92.62 5 A 1 +ATOM 38 C CG . PRO A 1 5 ? -3.117 -24.827 -2.927 1.00 90.43 5 A 1 +ATOM 39 C CD . PRO A 1 5 ? -3.150 -24.900 -4.455 1.00 92.66 5 A 1 +ATOM 40 N N . PRO A 1 6 ? 0.398 -22.342 -2.883 1.00 95.75 6 A 1 +ATOM 41 C CA . PRO A 1 6 ? 1.736 -22.553 -2.356 1.00 96.59 6 A 1 +ATOM 42 C C . PRO A 1 6 ? 1.699 -23.517 -1.163 1.00 97.22 6 A 1 +ATOM 43 O O . PRO A 1 6 ? 0.693 -23.622 -0.452 1.00 96.84 6 A 1 +ATOM 44 C CB . PRO A 1 6 ? 2.252 -21.166 -1.983 1.00 95.64 6 A 1 +ATOM 45 C CG . PRO A 1 6 ? 0.975 -20.408 -1.620 1.00 94.14 6 A 1 +ATOM 46 C CD . PRO A 1 6 ? -0.054 -20.989 -2.585 1.00 95.49 6 A 1 +ATOM 47 N N . THR A 1 7 ? 2.816 -24.187 -0.908 1.00 97.24 7 A 1 +ATOM 48 C CA . THR A 1 7 ? 3.028 -24.957 0.325 1.00 97.44 7 A 1 +ATOM 49 C C . THR A 1 7 ? 3.836 -24.140 1.317 1.00 97.83 7 A 1 +ATOM 50 O O . THR A 1 7 ? 4.644 -23.295 0.931 1.00 97.38 7 A 1 +ATOM 51 C CB . THR A 1 7 ? 3.684 -26.319 0.060 1.00 96.48 7 A 1 +ATOM 52 O OG1 . THR A 1 7 ? 4.950 -26.175 -0.523 1.00 89.85 7 A 1 +ATOM 53 C CG2 . THR A 1 7 ? 2.839 -27.182 -0.874 1.00 87.85 7 A 1 +ATOM 54 N N . PHE A 1 8 ? 3.622 -24.366 2.609 1.00 97.67 8 A 1 +ATOM 55 C CA . PHE A 1 8 ? 4.319 -23.660 3.678 1.00 98.05 8 A 1 +ATOM 56 C C . PHE A 1 8 ? 4.826 -24.652 4.721 1.00 98.02 8 A 1 +ATOM 57 O O . PHE A 1 8 ? 4.052 -25.465 5.231 1.00 97.18 8 A 1 +ATOM 58 C CB . PHE A 1 8 ? 3.392 -22.600 4.275 1.00 97.84 8 A 1 +ATOM 59 C CG . PHE A 1 8 ? 4.088 -21.575 5.132 1.00 98.25 8 A 1 +ATOM 60 C CD1 . PHE A 1 8 ? 3.811 -21.470 6.508 1.00 97.37 8 A 1 +ATOM 61 C CD2 . PHE A 1 8 ? 4.992 -20.669 4.543 1.00 97.32 8 A 1 +ATOM 62 C CE1 . PHE A 1 8 ? 4.416 -20.463 7.273 1.00 96.84 8 A 1 +ATOM 63 C CE2 . PHE A 1 8 ? 5.599 -19.665 5.314 1.00 96.84 8 A 1 +ATOM 64 C CZ . PHE A 1 8 ? 5.303 -19.561 6.677 1.00 97.71 8 A 1 +ATOM 65 N N . SER A 1 9 ? 6.120 -24.622 5.006 1.00 98.01 9 A 1 +ATOM 66 C CA . SER A 1 9 ? 6.782 -25.629 5.840 1.00 98.03 9 A 1 +ATOM 67 C C . SER A 1 9 ? 7.880 -25.017 6.717 1.00 98.32 9 A 1 +ATOM 68 O O . SER A 1 9 ? 8.474 -24.010 6.338 1.00 97.77 9 A 1 +ATOM 69 C CB . SER A 1 9 ? 7.359 -26.737 4.949 1.00 96.58 9 A 1 +ATOM 70 O OG . SER A 1 9 ? 8.355 -26.231 4.084 1.00 87.08 9 A 1 +ATOM 71 N N . PRO A 1 10 ? 8.212 -25.630 7.869 1.00 97.78 10 A 1 +ATOM 72 C CA . PRO A 1 10 ? 7.516 -26.756 8.492 1.00 98.07 10 A 1 +ATOM 73 C C . PRO A 1 10 ? 6.157 -26.343 9.088 1.00 98.19 10 A 1 +ATOM 74 O O . PRO A 1 10 ? 5.917 -25.164 9.308 1.00 97.34 10 A 1 +ATOM 75 C CB . PRO A 1 10 ? 8.484 -27.254 9.567 1.00 97.45 10 A 1 +ATOM 76 C CG . PRO A 1 10 ? 9.183 -25.969 10.004 1.00 96.76 10 A 1 +ATOM 77 C CD . PRO A 1 10 ? 9.311 -25.188 8.706 1.00 97.46 10 A 1 +ATOM 78 N N . ALA A 1 11 ? 5.292 -27.309 9.391 1.00 98.05 11 A 1 +ATOM 79 C CA . ALA A 1 11 ? 3.985 -27.034 10.017 1.00 98.06 11 A 1 +ATOM 80 C C . ALA A 1 11 ? 4.103 -26.506 11.458 1.00 98.23 11 A 1 +ATOM 81 O O . ALA A 1 11 ? 3.229 -25.781 11.933 1.00 97.22 11 A 1 +ATOM 82 C CB . ALA A 1 11 ? 3.156 -28.317 9.973 1.00 97.15 11 A 1 +ATOM 83 N N . LEU A 1 12 ? 5.187 -26.865 12.155 1.00 97.93 12 A 1 +ATOM 84 C CA . LEU A 1 12 ? 5.566 -26.340 13.459 1.00 98.12 12 A 1 +ATOM 85 C C . LEU A 1 12 ? 7.056 -26.011 13.439 1.00 98.23 12 A 1 +ATOM 86 O O . LEU A 1 12 ? 7.881 -26.889 13.184 1.00 97.27 12 A 1 +ATOM 87 C CB . LEU A 1 12 ? 5.216 -27.374 14.542 1.00 97.78 12 A 1 +ATOM 88 C CG . LEU A 1 12 ? 5.698 -26.998 15.955 1.00 96.53 12 A 1 +ATOM 89 C CD1 . LEU A 1 12 ? 5.044 -25.714 16.471 1.00 93.04 12 A 1 +ATOM 90 C CD2 . LEU A 1 12 ? 5.365 -28.124 16.930 1.00 92.55 12 A 1 +ATOM 91 N N . LEU A 1 13 ? 7.401 -24.763 13.748 1.00 98.32 13 A 1 +ATOM 92 C CA . LEU A 1 13 ? 8.768 -24.291 13.929 1.00 98.33 13 A 1 +ATOM 93 C C . LEU A 1 13 ? 8.952 -23.842 15.378 1.00 98.48 13 A 1 +ATOM 94 O O . LEU A 1 13 ? 8.243 -22.962 15.852 1.00 97.92 13 A 1 +ATOM 95 C CB . LEU A 1 13 ? 9.046 -23.182 12.904 1.00 98.02 13 A 1 +ATOM 96 C CG . LEU A 1 13 ? 10.463 -22.598 12.965 1.00 97.25 13 A 1 +ATOM 97 C CD1 . LEU A 1 13 ? 11.542 -23.643 12.643 1.00 95.82 13 A 1 +ATOM 98 C CD2 . LEU A 1 13 ? 10.581 -21.479 11.926 1.00 95.72 13 A 1 +ATOM 99 N N . VAL A 1 14 ? 9.915 -24.446 16.075 1.00 98.35 14 A 1 +ATOM 100 C CA . VAL A 1 14 ? 10.279 -24.062 17.445 1.00 98.17 14 A 1 +ATOM 101 C C . VAL A 1 14 ? 11.678 -23.479 17.416 1.00 98.11 14 A 1 +ATOM 102 O O . VAL A 1 14 ? 12.599 -24.116 16.915 1.00 97.43 14 A 1 +ATOM 103 C CB . VAL A 1 14 ? 10.197 -25.247 18.426 1.00 97.73 14 A 1 +ATOM 104 C CG1 . VAL A 1 14 ? 10.436 -24.781 19.867 1.00 96.01 14 A 1 +ATOM 105 C CG2 . VAL A 1 14 ? 8.825 -25.927 18.374 1.00 96.53 14 A 1 +ATOM 106 N N . VAL A 1 15 ? 11.841 -22.258 17.929 1.00 98.35 15 A 1 +ATOM 107 C CA . VAL A 1 15 ? 13.131 -21.556 18.010 1.00 98.28 15 A 1 +ATOM 108 C C . VAL A 1 15 ? 13.307 -20.921 19.385 1.00 98.11 15 A 1 +ATOM 109 O O . VAL A 1 15 ? 12.331 -20.657 20.088 1.00 97.26 15 A 1 +ATOM 110 C CB . VAL A 1 15 ? 13.298 -20.487 16.909 1.00 97.28 15 A 1 +ATOM 111 C CG1 . VAL A 1 15 ? 13.194 -21.097 15.511 1.00 93.11 15 A 1 +ATOM 112 C CG2 . VAL A 1 15 ? 12.290 -19.344 17.039 1.00 93.59 15 A 1 +ATOM 113 N N . THR A 1 16 ? 14.557 -20.651 19.765 1.00 98.20 16 A 1 +ATOM 114 C CA . THR A 1 16 ? 14.873 -19.911 20.986 1.00 97.92 16 A 1 +ATOM 115 C C . THR A 1 16 ? 14.829 -18.410 20.713 1.00 97.91 16 A 1 +ATOM 116 O O . THR A 1 16 ? 15.176 -17.945 19.627 1.00 96.74 16 A 1 +ATOM 117 C CB . THR A 1 16 ? 16.237 -20.354 21.530 1.00 97.05 16 A 1 +ATOM 118 O OG1 . THR A 1 16 ? 16.275 -21.756 21.657 1.00 89.84 16 A 1 +ATOM 119 C CG2 . THR A 1 16 ? 16.512 -19.798 22.923 1.00 90.12 16 A 1 +ATOM 120 N N . GLU A 1 17 ? 14.402 -17.619 21.690 1.00 98.09 17 A 1 +ATOM 121 C CA . GLU A 1 17 ? 14.426 -16.160 21.614 1.00 97.67 17 A 1 +ATOM 122 C C . GLU A 1 17 ? 15.822 -15.632 21.220 1.00 97.68 17 A 1 +ATOM 123 O O . GLU A 1 17 ? 16.846 -16.017 21.781 1.00 96.26 17 A 1 +ATOM 124 C CB . GLU A 1 17 ? 13.957 -15.580 22.959 1.00 95.41 17 A 1 +ATOM 125 C CG . GLU A 1 17 ? 13.944 -14.041 22.981 1.00 85.71 17 A 1 +ATOM 126 C CD . GLU A 1 17 ? 13.339 -13.457 24.260 1.00 85.88 17 A 1 +ATOM 127 O OE1 . GLU A 1 17 ? 12.904 -12.282 24.203 1.00 80.41 17 A 1 +ATOM 128 O OE2 . GLU A 1 17 ? 13.281 -14.158 25.290 1.00 81.57 17 A 1 +ATOM 129 N N . GLY A 1 18 ? 15.841 -14.715 20.252 1.00 97.57 18 A 1 +ATOM 130 C CA . GLY A 1 18 ? 17.056 -14.147 19.672 1.00 97.42 18 A 1 +ATOM 131 C C . GLY A 1 18 ? 17.572 -14.859 18.422 1.00 97.83 18 A 1 +ATOM 132 O O . GLY A 1 18 ? 18.300 -14.237 17.643 1.00 96.66 18 A 1 +ATOM 133 N N . ASP A 1 19 ? 17.172 -16.110 18.189 1.00 97.66 19 A 1 +ATOM 134 C CA . ASP A 1 19 ? 17.535 -16.848 16.978 1.00 97.45 19 A 1 +ATOM 135 C C . ASP A 1 19 ? 16.658 -16.420 15.790 1.00 97.95 19 A 1 +ATOM 136 O O . ASP A 1 19 ? 15.590 -15.819 15.936 1.00 97.32 19 A 1 +ATOM 137 C CB . ASP A 1 19 ? 17.468 -18.360 17.229 1.00 96.36 19 A 1 +ATOM 138 C CG . ASP A 1 19 ? 18.437 -18.857 18.309 1.00 92.88 19 A 1 +ATOM 139 O OD1 . ASP A 1 19 ? 19.365 -18.105 18.710 1.00 88.58 19 A 1 +ATOM 140 O OD2 . ASP A 1 19 ? 18.259 -20.009 18.741 1.00 87.22 19 A 1 +ATOM 141 N N . ASN A 1 20 ? 17.112 -16.729 14.569 1.00 97.87 20 A 1 +ATOM 142 C CA . ASN A 1 20 ? 16.306 -16.506 13.378 1.00 97.94 20 A 1 +ATOM 143 C C . ASN A 1 20 ? 15.328 -17.673 13.194 1.00 98.09 20 A 1 +ATOM 144 O O . ASN A 1 20 ? 15.723 -18.838 13.273 1.00 97.16 20 A 1 +ATOM 145 C CB . ASN A 1 20 ? 17.202 -16.315 12.149 1.00 97.17 20 A 1 +ATOM 146 C CG . ASN A 1 20 ? 18.062 -15.064 12.201 1.00 95.23 20 A 1 +ATOM 147 O OD1 . ASN A 1 20 ? 17.843 -14.115 12.931 1.00 89.22 20 A 1 +ATOM 148 N ND2 . ASN A 1 20 ? 19.091 -15.023 11.384 1.00 87.82 20 A 1 +ATOM 149 N N . ALA A 1 21 ? 14.069 -17.367 12.890 1.00 98.34 21 A 1 +ATOM 150 C CA . ALA A 1 21 ? 13.059 -18.358 12.545 1.00 98.39 21 A 1 +ATOM 151 C C . ALA A 1 21 ? 12.773 -18.283 11.050 1.00 98.47 21 A 1 +ATOM 152 O O . ALA A 1 21 ? 12.386 -17.223 10.559 1.00 97.99 21 A 1 +ATOM 153 C CB . ALA A 1 21 ? 11.809 -18.109 13.390 1.00 97.93 21 A 1 +ATOM 154 N N . THR A 1 22 ? 12.950 -19.379 10.309 1.00 98.44 22 A 1 +ATOM 155 C CA . THR A 1 22 ? 12.765 -19.401 8.855 1.00 98.49 22 A 1 +ATOM 156 C C . THR A 1 22 ? 11.784 -20.494 8.449 1.00 98.54 22 A 1 +ATOM 157 O O . THR A 1 22 ? 12.038 -21.678 8.664 1.00 98.06 22 A 1 +ATOM 158 C CB . THR A 1 22 ? 14.094 -19.551 8.120 1.00 97.82 22 A 1 +ATOM 159 O OG1 . THR A 1 22 ? 14.938 -18.450 8.436 1.00 94.13 22 A 1 +ATOM 160 C CG2 . THR A 1 22 ? 13.935 -19.545 6.602 1.00 93.92 22 A 1 +ATOM 161 N N . PHE A 1 23 ? 10.692 -20.090 7.813 1.00 98.57 23 A 1 +ATOM 162 C CA . PHE A 1 23 ? 9.799 -20.958 7.073 1.00 98.67 23 A 1 +ATOM 163 C C . PHE A 1 23 ? 10.172 -20.981 5.597 1.00 98.50 23 A 1 +ATOM 164 O O . PHE A 1 23 ? 10.798 -20.054 5.084 1.00 98.13 23 A 1 +ATOM 165 C CB . PHE A 1 23 ? 8.361 -20.477 7.245 1.00 98.56 23 A 1 +ATOM 166 C CG . PHE A 1 23 ? 7.811 -20.613 8.650 1.00 98.68 23 A 1 +ATOM 167 C CD1 . PHE A 1 23 ? 7.311 -21.851 9.081 1.00 97.92 23 A 1 +ATOM 168 C CD2 . PHE A 1 23 ? 7.770 -19.505 9.511 1.00 97.87 23 A 1 +ATOM 169 C CE1 . PHE A 1 23 ? 6.741 -21.979 10.351 1.00 97.63 23 A 1 +ATOM 170 C CE2 . PHE A 1 23 ? 7.200 -19.632 10.784 1.00 97.46 23 A 1 +ATOM 171 C CZ . PHE A 1 23 ? 6.682 -20.865 11.208 1.00 98.23 23 A 1 +ATOM 172 N N . THR A 1 24 ? 9.735 -22.012 4.877 1.00 98.59 24 A 1 +ATOM 173 C CA . THR A 1 24 ? 9.851 -22.100 3.426 1.00 98.43 24 A 1 +ATOM 174 C C . THR A 1 24 ? 8.459 -22.086 2.806 1.00 98.42 24 A 1 +ATOM 175 O O . THR A 1 24 ? 7.639 -22.947 3.105 1.00 98.03 24 A 1 +ATOM 176 C CB . THR A 1 24 ? 10.636 -23.350 3.000 1.00 98.07 24 A 1 +ATOM 177 O OG1 . THR A 1 24 ? 11.897 -23.347 3.632 1.00 95.37 24 A 1 +ATOM 178 C CG2 . THR A 1 24 ? 10.884 -23.384 1.498 1.00 95.29 24 A 1 +ATOM 179 N N . CYS A 1 25 ? 8.202 -21.113 1.935 1.00 98.35 25 A 1 +ATOM 180 C CA . CYS A 1 25 ? 7.034 -21.098 1.064 1.00 98.07 25 A 1 +ATOM 181 C C . CYS A 1 25 ? 7.457 -21.584 -0.317 1.00 97.77 25 A 1 +ATOM 182 O O . CYS A 1 25 ? 8.338 -20.979 -0.929 1.00 96.76 25 A 1 +ATOM 183 C CB . CYS A 1 25 ? 6.448 -19.684 1.030 1.00 97.81 25 A 1 +ATOM 184 S SG . CYS A 1 25 ? 4.950 -19.531 0.010 1.00 97.38 25 A 1 +ATOM 185 N N . SER A 1 26 ? 6.839 -22.654 -0.821 1.00 97.36 26 A 1 +ATOM 186 C CA . SER A 1 26 ? 7.157 -23.218 -2.131 1.00 96.96 26 A 1 +ATOM 187 C C . SER A 1 26 ? 5.995 -22.996 -3.094 1.00 96.65 26 A 1 +ATOM 188 O O . SER A 1 26 ? 4.862 -23.392 -2.817 1.00 95.51 26 A 1 +ATOM 189 C CB . SER A 1 26 ? 7.489 -24.713 -2.030 1.00 96.31 26 A 1 +ATOM 190 O OG . SER A 1 26 ? 8.546 -24.942 -1.112 1.00 87.30 26 A 1 +ATOM 191 N N . PHE A 1 27 ? 6.275 -22.367 -4.246 1.00 94.87 27 A 1 +ATOM 192 C CA . PHE A 1 27 ? 5.288 -22.045 -5.268 1.00 93.32 27 A 1 +ATOM 193 C C . PHE A 1 27 ? 5.798 -22.443 -6.659 1.00 91.46 27 A 1 +ATOM 194 O O . PHE A 1 27 ? 6.810 -21.932 -7.136 1.00 87.66 27 A 1 +ATOM 195 C CB . PHE A 1 27 ? 4.926 -20.557 -5.178 1.00 92.01 27 A 1 +ATOM 196 C CG . PHE A 1 27 ? 3.816 -20.166 -6.120 1.00 92.12 27 A 1 +ATOM 197 C CD1 . PHE A 1 27 ? 4.038 -19.225 -7.137 1.00 89.76 27 A 1 +ATOM 198 C CD2 . PHE A 1 27 ? 2.543 -20.751 -5.979 1.00 89.48 27 A 1 +ATOM 199 C CE1 . PHE A 1 27 ? 2.995 -18.863 -8.006 1.00 88.32 27 A 1 +ATOM 200 C CE2 . PHE A 1 27 ? 1.498 -20.391 -6.854 1.00 87.86 27 A 1 +ATOM 201 C CZ . PHE A 1 27 ? 1.728 -19.453 -7.865 1.00 88.59 27 A 1 +ATOM 202 N N . SER A 1 28 ? 5.086 -23.357 -7.325 1.00 89.16 28 A 1 +ATOM 203 C CA . SER A 1 28 ? 5.540 -23.967 -8.573 1.00 85.97 28 A 1 +ATOM 204 C C . SER A 1 28 ? 5.272 -23.136 -9.825 1.00 83.50 28 A 1 +ATOM 205 O O . SER A 1 28 ? 5.945 -23.324 -10.833 1.00 73.21 28 A 1 +ATOM 206 C CB . SER A 1 28 ? 4.894 -25.353 -8.727 1.00 81.01 28 A 1 +ATOM 207 O OG . SER A 1 28 ? 3.491 -25.259 -8.594 1.00 71.17 28 A 1 +ATOM 208 N N . ASN A 1 29 ? 4.287 -22.225 -9.794 1.00 81.84 29 A 1 +ATOM 209 C CA . ASN A 1 29 ? 3.817 -21.485 -10.973 1.00 77.53 29 A 1 +ATOM 210 C C . ASN A 1 29 ? 4.550 -20.147 -11.161 1.00 76.49 29 A 1 +ATOM 211 O O . ASN A 1 29 ? 3.940 -19.110 -11.410 1.00 69.66 29 A 1 +ATOM 212 C CB . ASN A 1 29 ? 2.280 -21.374 -10.940 1.00 70.60 29 A 1 +ATOM 213 C CG . ASN A 1 29 ? 1.601 -22.199 -12.011 1.00 63.25 29 A 1 +ATOM 214 O OD1 . ASN A 1 29 ? 2.060 -23.247 -12.421 1.00 56.58 29 A 1 +ATOM 215 N ND2 . ASN A 1 29 ? 0.459 -21.762 -12.484 1.00 56.20 29 A 1 +ATOM 216 N N . THR A 1 30 ? 5.877 -20.166 -11.061 1.00 72.24 30 A 1 +ATOM 217 C CA . THR A 1 30 ? 6.724 -18.959 -11.103 1.00 67.72 30 A 1 +ATOM 218 C C . THR A 1 30 ? 6.854 -18.318 -12.490 1.00 68.30 30 A 1 +ATOM 219 O O . THR A 1 30 ? 7.407 -17.233 -12.608 1.00 61.39 30 A 1 +ATOM 220 C CB . THR A 1 30 ? 8.128 -19.281 -10.579 1.00 60.65 30 A 1 +ATOM 221 O OG1 . THR A 1 30 ? 8.669 -20.375 -11.296 1.00 55.94 30 A 1 +ATOM 222 C CG2 . THR A 1 30 ? 8.101 -19.666 -9.102 1.00 55.67 30 A 1 +ATOM 223 N N . SER A 1 31 ? 6.369 -18.980 -13.545 1.00 68.04 31 A 1 +ATOM 224 C CA . SER A 1 31 ? 6.421 -18.462 -14.919 1.00 65.81 31 A 1 +ATOM 225 C C . SER A 1 31 ? 5.376 -17.384 -15.208 1.00 68.63 31 A 1 +ATOM 226 O O . SER A 1 31 ? 5.535 -16.621 -16.160 1.00 62.06 31 A 1 +ATOM 227 C CB . SER A 1 31 ? 6.223 -19.615 -15.902 1.00 57.34 31 A 1 +ATOM 228 O OG . SER A 1 31 ? 5.031 -20.319 -15.625 1.00 51.18 31 A 1 +ATOM 229 N N . GLU A 1 32 ? 4.296 -17.328 -14.430 1.00 68.58 32 A 1 +ATOM 230 C CA . GLU A 1 32 ? 3.273 -16.292 -14.548 1.00 68.46 32 A 1 +ATOM 231 C C . GLU A 1 32 ? 3.608 -15.099 -13.648 1.00 71.53 32 A 1 +ATOM 232 O O . GLU A 1 32 ? 4.341 -15.211 -12.665 1.00 67.52 32 A 1 +ATOM 233 C CB . GLU A 1 32 ? 1.879 -16.876 -14.244 1.00 61.70 32 A 1 +ATOM 234 C CG . GLU A 1 32 ? 1.420 -17.891 -15.303 1.00 54.24 32 A 1 +ATOM 235 C CD . GLU A 1 32 ? 0.015 -18.478 -15.057 1.00 49.76 32 A 1 +ATOM 236 O OE1 . GLU A 1 32 ? -0.408 -19.330 -15.866 1.00 44.07 32 A 1 +ATOM 237 O OE2 . GLU A 1 32 ? -0.652 -18.114 -14.063 1.00 45.63 32 A 1 +ATOM 238 N N . SER A 1 33 ? 3.023 -13.955 -13.963 1.00 75.76 33 A 1 +ATOM 239 C CA . SER A 1 33 ? 3.097 -12.785 -13.090 1.00 76.38 33 A 1 +ATOM 240 C C . SER A 1 33 ? 2.315 -13.055 -11.802 1.00 79.22 33 A 1 +ATOM 241 O O . SER A 1 33 ? 1.082 -13.031 -11.798 1.00 77.18 33 A 1 +ATOM 242 C CB . SER A 1 33 ? 2.567 -11.541 -13.803 1.00 71.25 33 A 1 +ATOM 243 O OG . SER A 1 33 ? 3.382 -11.231 -14.918 1.00 63.74 33 A 1 +ATOM 244 N N . PHE A 1 34 ? 3.036 -13.319 -10.711 1.00 83.36 34 A 1 +ATOM 245 C CA . PHE A 1 34 ? 2.464 -13.571 -9.392 1.00 85.12 34 A 1 +ATOM 246 C C . PHE A 1 34 ? 3.108 -12.694 -8.314 1.00 87.13 34 A 1 +ATOM 247 O O . PHE A 1 34 ? 4.283 -12.326 -8.396 1.00 86.90 34 A 1 +ATOM 248 C CB . PHE A 1 34 ? 2.572 -15.063 -9.031 1.00 82.92 34 A 1 +ATOM 249 C CG . PHE A 1 34 ? 3.959 -15.503 -8.642 1.00 78.40 34 A 1 +ATOM 250 C CD1 . PHE A 1 34 ? 4.908 -15.824 -9.633 1.00 72.66 34 A 1 +ATOM 251 C CD2 . PHE A 1 34 ? 4.344 -15.532 -7.287 1.00 72.04 34 A 1 +ATOM 252 C CE1 . PHE A 1 34 ? 6.227 -16.149 -9.278 1.00 65.78 34 A 1 +ATOM 253 C CE2 . PHE A 1 34 ? 5.666 -15.864 -6.932 1.00 66.08 34 A 1 +ATOM 254 C CZ . PHE A 1 34 ? 6.596 -16.164 -7.930 1.00 65.01 34 A 1 +ATOM 255 N N . VAL A 1 35 ? 2.337 -12.400 -7.291 1.00 89.48 35 A 1 +ATOM 256 C CA . VAL A 1 35 ? 2.828 -11.819 -6.039 1.00 90.21 35 A 1 +ATOM 257 C C . VAL A 1 35 ? 2.760 -12.896 -4.965 1.00 91.79 35 A 1 +ATOM 258 O O . VAL A 1 35 ? 1.773 -13.622 -4.880 1.00 91.58 35 A 1 +ATOM 259 C CB . VAL A 1 35 ? 2.005 -10.581 -5.631 1.00 88.55 35 A 1 +ATOM 260 C CG1 . VAL A 1 35 ? 2.501 -9.977 -4.312 1.00 84.39 35 A 1 +ATOM 261 C CG2 . VAL A 1 35 ? 2.078 -9.497 -6.708 1.00 84.47 35 A 1 +ATOM 262 N N . LEU A 1 36 ? 3.798 -13.000 -4.132 1.00 93.56 36 A 1 +ATOM 263 C CA . LEU A 1 36 ? 3.844 -13.912 -3.001 1.00 94.05 36 A 1 +ATOM 264 C C . LEU A 1 36 ? 3.915 -13.110 -1.706 1.00 94.43 36 A 1 +ATOM 265 O O . LEU A 1 36 ? 4.872 -12.375 -1.481 1.00 93.47 36 A 1 +ATOM 266 C CB . LEU A 1 36 ? 5.037 -14.857 -3.177 1.00 93.09 36 A 1 +ATOM 267 C CG . LEU A 1 36 ? 5.011 -16.044 -2.196 1.00 87.58 36 A 1 +ATOM 268 C CD1 . LEU A 1 36 ? 3.942 -17.064 -2.589 1.00 86.26 36 A 1 +ATOM 269 C CD2 . LEU A 1 36 ? 6.364 -16.738 -2.220 1.00 85.63 36 A 1 +ATOM 270 N N . ASN A 1 37 ? 2.906 -13.260 -0.858 1.00 95.98 37 A 1 +ATOM 271 C CA . ASN A 1 37 ? 2.833 -12.580 0.422 1.00 96.43 37 A 1 +ATOM 272 C C . ASN A 1 37 ? 3.109 -13.545 1.574 1.00 97.30 37 A 1 +ATOM 273 O O . ASN A 1 37 ? 2.684 -14.696 1.545 1.00 97.29 37 A 1 +ATOM 274 C CB . ASN A 1 37 ? 1.461 -11.915 0.568 1.00 95.61 37 A 1 +ATOM 275 C CG . ASN A 1 37 ? 1.255 -10.743 -0.366 1.00 94.55 37 A 1 +ATOM 276 O OD1 . ASN A 1 37 ? 2.160 -10.028 -0.740 1.00 91.44 37 A 1 +ATOM 277 N ND2 . ASN A 1 37 ? 0.022 -10.461 -0.731 1.00 90.27 37 A 1 +ATOM 278 N N . TRP A 1 38 ? 3.759 -13.053 2.614 1.00 96.93 38 A 1 +ATOM 279 C CA . TRP A 1 38 ? 3.866 -13.714 3.902 1.00 97.69 38 A 1 +ATOM 280 C C . TRP A 1 38 ? 2.926 -13.038 4.892 1.00 97.36 38 A 1 +ATOM 281 O O . TRP A 1 38 ? 2.976 -11.821 5.062 1.00 96.61 38 A 1 +ATOM 282 C CB . TRP A 1 38 ? 5.313 -13.686 4.379 1.00 97.97 38 A 1 +ATOM 283 C CG . TRP A 1 38 ? 5.578 -14.452 5.641 1.00 98.22 38 A 1 +ATOM 284 C CD1 . TRP A 1 38 ? 4.843 -15.480 6.133 1.00 97.53 38 A 1 +ATOM 285 C CD2 . TRP A 1 38 ? 6.687 -14.274 6.573 1.00 98.22 38 A 1 +ATOM 286 N NE1 . TRP A 1 38 ? 5.420 -15.948 7.306 1.00 97.73 38 A 1 +ATOM 287 C CE2 . TRP A 1 38 ? 6.563 -15.251 7.595 1.00 98.06 38 A 1 +ATOM 288 C CE3 . TRP A 1 38 ? 7.781 -13.400 6.630 1.00 98.01 38 A 1 +ATOM 289 C CZ2 . TRP A 1 38 ? 7.502 -15.378 8.636 1.00 97.75 38 A 1 +ATOM 290 C CZ3 . TRP A 1 38 ? 8.725 -13.522 7.670 1.00 97.44 38 A 1 +ATOM 291 C CH2 . TRP A 1 38 ? 8.582 -14.513 8.660 1.00 97.38 38 A 1 +ATOM 292 N N . TYR A 1 39 ? 2.081 -13.831 5.540 1.00 97.35 39 A 1 +ATOM 293 C CA . TYR A 1 39 ? 1.106 -13.363 6.506 1.00 97.34 39 A 1 +ATOM 294 C C . TYR A 1 39 ? 1.334 -13.962 7.889 1.00 97.93 39 A 1 +ATOM 295 O O . TYR A 1 39 ? 1.786 -15.098 8.038 1.00 97.89 39 A 1 +ATOM 296 C CB . TYR A 1 39 ? -0.307 -13.691 6.023 1.00 96.69 39 A 1 +ATOM 297 C CG . TYR A 1 39 ? -0.649 -13.207 4.638 1.00 95.97 39 A 1 +ATOM 298 C CD1 . TYR A 1 39 ? -0.927 -11.847 4.397 1.00 94.28 39 A 1 +ATOM 299 C CD2 . TYR A 1 39 ? -0.721 -14.126 3.571 1.00 93.87 39 A 1 +ATOM 300 C CE1 . TYR A 1 39 ? -1.305 -11.413 3.119 1.00 92.74 39 A 1 +ATOM 301 C CE2 . TYR A 1 39 ? -1.098 -13.700 2.292 1.00 92.62 39 A 1 +ATOM 302 C CZ . TYR A 1 39 ? -1.397 -12.343 2.066 1.00 93.10 39 A 1 +ATOM 303 O OH . TYR A 1 39 ? -1.800 -11.935 0.826 1.00 90.91 39 A 1 +ATOM 304 N N . ARG A 1 40 ? 0.913 -13.217 8.895 1.00 96.67 40 A 1 +ATOM 305 C CA . ARG A 1 40 ? 0.641 -13.690 10.243 1.00 96.20 40 A 1 +ATOM 306 C C . ARG A 1 40 ? -0.847 -13.541 10.520 1.00 95.38 40 A 1 +ATOM 307 O O . ARG A 1 40 ? -1.458 -12.567 10.088 1.00 93.77 40 A 1 +ATOM 308 C CB . ARG A 1 40 ? 1.494 -12.881 11.229 1.00 95.45 40 A 1 +ATOM 309 C CG . ARG A 1 40 ? 1.366 -13.390 12.665 1.00 92.44 40 A 1 +ATOM 310 C CD . ARG A 1 40 ? 2.192 -12.517 13.603 1.00 90.08 40 A 1 +ATOM 311 N NE . ARG A 1 40 ? 2.064 -12.992 14.982 1.00 84.27 40 A 1 +ATOM 312 C CZ . ARG A 1 40 ? 2.616 -12.450 16.040 1.00 81.53 40 A 1 +ATOM 313 N NH1 . ARG A 1 40 ? 3.329 -11.362 15.974 1.00 74.51 40 A 1 +ATOM 314 N NH2 . ARG A 1 40 ? 2.451 -13.006 17.205 1.00 72.55 40 A 1 +ATOM 315 N N . MET A 1 41 ? -1.431 -14.479 11.238 1.00 95.74 41 A 1 +ATOM 316 C CA . MET A 1 41 ? -2.796 -14.328 11.725 1.00 95.03 41 A 1 +ATOM 317 C C . MET A 1 41 ? -2.818 -13.354 12.909 1.00 93.92 41 A 1 +ATOM 318 O O . MET A 1 41 ? -2.092 -13.543 13.888 1.00 92.18 41 A 1 +ATOM 319 C CB . MET A 1 41 ? -3.394 -15.674 12.111 1.00 94.99 41 A 1 +ATOM 320 C CG . MET A 1 41 ? -3.515 -16.641 10.914 1.00 92.00 41 A 1 +ATOM 321 S SD . MET A 1 41 ? -4.432 -16.036 9.470 1.00 90.81 41 A 1 +ATOM 322 C CE . MET A 1 41 ? -6.028 -15.654 10.199 1.00 81.72 41 A 1 +ATOM 323 N N . SER A 1 42 ? -3.666 -12.338 12.834 1.00 90.99 42 A 1 +ATOM 324 C CA . SER A 1 42 ? -3.927 -11.423 13.940 1.00 88.94 42 A 1 +ATOM 325 C C . SER A 1 42 ? -4.763 -12.097 15.040 1.00 88.80 42 A 1 +ATOM 326 O O . SER A 1 42 ? -5.424 -13.116 14.787 1.00 86.85 42 A 1 +ATOM 327 C CB . SER A 1 42 ? -4.626 -10.160 13.417 1.00 86.41 42 A 1 +ATOM 328 O OG . SER A 1 42 ? -5.976 -10.431 13.122 1.00 80.71 42 A 1 +ATOM 329 N N . PRO A 1 43 ? -4.825 -11.511 16.252 1.00 86.84 43 A 1 +ATOM 330 C CA . PRO A 1 43 ? -5.734 -11.983 17.300 1.00 85.53 43 A 1 +ATOM 331 C C . PRO A 1 43 ? -7.215 -11.996 16.886 1.00 85.86 43 A 1 +ATOM 332 O O . PRO A 1 43 ? -7.984 -12.809 17.388 1.00 82.28 43 A 1 +ATOM 333 C CB . PRO A 1 43 ? -5.498 -11.037 18.484 1.00 83.64 43 A 1 +ATOM 334 C CG . PRO A 1 43 ? -4.086 -10.519 18.258 1.00 82.01 43 A 1 +ATOM 335 C CD . PRO A 1 43 ? -3.991 -10.437 16.740 1.00 85.03 43 A 1 +ATOM 336 N N . SER A 1 44 ? -7.614 -11.134 15.943 1.00 83.44 44 A 1 +ATOM 337 C CA . SER A 1 44 ? -8.965 -11.094 15.365 1.00 83.18 44 A 1 +ATOM 338 C C . SER A 1 44 ? -9.171 -12.086 14.208 1.00 84.55 44 A 1 +ATOM 339 O O . SER A 1 44 ? -10.174 -12.005 13.502 1.00 82.07 44 A 1 +ATOM 340 C CB . SER A 1 44 ? -9.316 -9.662 14.947 1.00 81.07 44 A 1 +ATOM 341 O OG . SER A 1 44 ? -8.353 -9.123 14.064 1.00 75.59 44 A 1 +ATOM 342 N N . ASN A 1 45 ? -8.244 -13.029 14.014 1.00 85.62 45 A 1 +ATOM 343 C CA . ASN A 1 45 ? -8.273 -14.064 12.975 1.00 87.22 45 A 1 +ATOM 344 C C . ASN A 1 45 ? -8.281 -13.502 11.536 1.00 88.03 45 A 1 +ATOM 345 O O . ASN A 1 45 ? -8.888 -14.070 10.629 1.00 85.37 45 A 1 +ATOM 346 C CB . ASN A 1 45 ? -9.395 -15.069 13.291 1.00 85.86 45 A 1 +ATOM 347 C CG . ASN A 1 45 ? -9.266 -16.388 12.553 1.00 79.83 45 A 1 +ATOM 348 O OD1 . ASN A 1 45 ? -8.194 -16.934 12.354 1.00 72.87 45 A 1 +ATOM 349 N ND2 . ASN A 1 45 ? -10.382 -16.971 12.159 1.00 70.23 45 A 1 +ATOM 350 N N . GLN A 1 46 ? -7.598 -12.377 11.327 1.00 87.95 46 A 1 +ATOM 351 C CA . GLN A 1 46 ? -7.374 -11.770 10.023 1.00 87.71 46 A 1 +ATOM 352 C C . GLN A 1 46 ? -5.906 -11.930 9.605 1.00 89.75 46 A 1 +ATOM 353 O O . GLN A 1 46 ? -5.017 -12.082 10.446 1.00 88.87 46 A 1 +ATOM 354 C CB . GLN A 1 46 ? -7.781 -10.293 10.045 1.00 84.78 46 A 1 +ATOM 355 C CG . GLN A 1 46 ? -9.284 -10.137 10.281 1.00 76.51 46 A 1 +ATOM 356 C CD . GLN A 1 46 ? -9.741 -8.681 10.253 1.00 70.54 46 A 1 +ATOM 357 O OE1 . GLN A 1 46 ? -8.962 -7.747 10.251 1.00 62.81 46 A 1 +ATOM 358 N NE2 . GLN A 1 46 ? -11.018 -8.440 10.220 1.00 59.15 46 A 1 +ATOM 359 N N . THR A 1 47 ? -5.642 -11.904 8.302 1.00 90.11 47 A 1 +ATOM 360 C CA . THR A 1 47 ? -4.280 -11.973 7.773 1.00 90.57 47 A 1 +ATOM 361 C C . THR A 1 47 ? -3.618 -10.599 7.800 1.00 90.67 47 A 1 +ATOM 362 O O . THR A 1 47 ? -4.002 -9.724 7.026 1.00 89.21 47 A 1 +ATOM 363 C CB . THR A 1 47 ? -4.279 -12.521 6.336 1.00 89.89 47 A 1 +ATOM 364 O OG1 . THR A 1 47 ? -5.226 -11.843 5.546 1.00 84.64 47 A 1 +ATOM 365 C CG2 . THR A 1 47 ? -4.614 -14.006 6.289 1.00 84.78 47 A 1 +ATOM 366 N N . ASP A 1 48 ? -2.567 -10.450 8.600 1.00 91.63 48 A 1 +ATOM 367 C CA . ASP A 1 48 ? -1.677 -9.291 8.537 1.00 91.54 48 A 1 +ATOM 368 C C . ASP A 1 48 ? -0.506 -9.596 7.607 1.00 93.30 48 A 1 +ATOM 369 O O . ASP A 1 48 ? 0.233 -10.566 7.805 1.00 93.08 48 A 1 +ATOM 370 C CB . ASP A 1 48 ? -1.161 -8.919 9.937 1.00 88.92 48 A 1 +ATOM 371 C CG . ASP A 1 48 ? -2.206 -8.221 10.806 1.00 79.37 48 A 1 +ATOM 372 O OD1 . ASP A 1 48 ? -3.120 -7.581 10.244 1.00 74.26 48 A 1 +ATOM 373 O OD2 . ASP A 1 48 ? -2.049 -8.282 12.040 1.00 73.00 48 A 1 +ATOM 374 N N . LYS A 1 49 ? -0.298 -8.759 6.585 1.00 93.87 49 A 1 +ATOM 375 C CA . LYS A 1 49 ? 0.834 -8.898 5.665 1.00 94.25 49 A 1 +ATOM 376 C C . LYS A 1 49 ? 2.121 -8.421 6.339 1.00 94.26 49 A 1 +ATOM 377 O O . LYS A 1 49 ? 2.247 -7.252 6.680 1.00 93.23 49 A 1 +ATOM 378 C CB . LYS A 1 49 ? 0.541 -8.134 4.376 1.00 92.95 49 A 1 +ATOM 379 C CG . LYS A 1 49 ? 1.658 -8.277 3.335 1.00 91.36 49 A 1 +ATOM 380 C CD . LYS A 1 49 ? 1.310 -7.385 2.141 1.00 90.40 49 A 1 +ATOM 381 C CE . LYS A 1 49 ? 2.413 -7.340 1.110 1.00 87.92 49 A 1 +ATOM 382 N NZ . LYS A 1 49 ? 2.117 -6.301 0.083 1.00 87.28 49 A 1 +ATOM 383 N N . LEU A 1 50 ? 3.102 -9.320 6.445 1.00 95.46 50 A 1 +ATOM 384 C CA . LEU A 1 50 ? 4.409 -9.045 7.039 1.00 95.50 50 A 1 +ATOM 385 C C . LEU A 1 50 ? 5.415 -8.537 5.995 1.00 95.16 50 A 1 +ATOM 386 O O . LEU A 1 50 ? 6.101 -7.541 6.212 1.00 93.80 50 A 1 +ATOM 387 C CB . LEU A 1 50 ? 4.942 -10.335 7.676 1.00 95.87 50 A 1 +ATOM 388 C CG . LEU A 1 50 ? 4.062 -10.919 8.792 1.00 95.78 50 A 1 +ATOM 389 C CD1 . LEU A 1 50 ? 4.631 -12.275 9.193 1.00 94.93 50 A 1 +ATOM 390 C CD2 . LEU A 1 50 ? 4.019 -10.001 10.012 1.00 94.45 50 A 1 +ATOM 391 N N . ALA A 1 51 ? 5.503 -9.249 4.874 1.00 95.70 51 A 1 +ATOM 392 C CA . ALA A 1 51 ? 6.425 -8.966 3.776 1.00 95.82 51 A 1 +ATOM 393 C C . ALA A 1 51 ? 5.915 -9.615 2.483 1.00 95.92 51 A 1 +ATOM 394 O O . ALA A 1 51 ? 4.972 -10.411 2.505 1.00 95.16 51 A 1 +ATOM 395 C CB . ALA A 1 51 ? 7.822 -9.472 4.168 1.00 95.54 51 A 1 +ATOM 396 N N . ALA A 1 52 ? 6.544 -9.281 1.357 1.00 95.20 52 A 1 +ATOM 397 C CA . ALA A 1 52 ? 6.154 -9.790 0.056 1.00 94.82 52 A 1 +ATOM 398 C C . ALA A 1 52 ? 7.355 -10.031 -0.864 1.00 94.69 52 A 1 +ATOM 399 O O . ALA A 1 52 ? 8.425 -9.449 -0.694 1.00 93.04 52 A 1 +ATOM 400 C CB . ALA A 1 52 ? 5.171 -8.805 -0.577 1.00 93.63 52 A 1 +ATOM 401 N N . PHE A 1 53 ? 7.135 -10.869 -1.886 1.00 93.78 53 A 1 +ATOM 402 C CA . PHE A 1 53 ? 7.952 -10.949 -3.081 1.00 92.94 53 A 1 +ATOM 403 C C . PHE A 1 53 ? 7.078 -10.679 -4.312 1.00 92.27 53 A 1 +ATOM 404 O O . PHE A 1 53 ? 6.086 -11.371 -4.527 1.00 91.03 53 A 1 +ATOM 405 C CB . PHE A 1 53 ? 8.618 -12.323 -3.167 1.00 92.30 53 A 1 +ATOM 406 C CG . PHE A 1 53 ? 9.515 -12.444 -4.375 1.00 91.85 53 A 1 +ATOM 407 C CD1 . PHE A 1 53 ? 8.991 -12.880 -5.609 1.00 90.35 53 A 1 +ATOM 408 C CD2 . PHE A 1 53 ? 10.868 -12.058 -4.295 1.00 90.14 53 A 1 +ATOM 409 C CE1 . PHE A 1 53 ? 9.812 -12.935 -6.745 1.00 89.00 53 A 1 +ATOM 410 C CE2 . PHE A 1 53 ? 11.689 -12.115 -5.423 1.00 88.63 53 A 1 +ATOM 411 C CZ . PHE A 1 53 ? 11.165 -12.555 -6.648 1.00 88.55 53 A 1 +ATOM 412 N N . PRO A 1 54 ? 7.435 -9.675 -5.146 1.00 90.52 54 A 1 +ATOM 413 C CA . PRO A 1 54 ? 8.482 -8.676 -4.931 1.00 89.63 54 A 1 +ATOM 414 C C . PRO A 1 54 ? 8.255 -7.828 -3.679 1.00 90.22 54 A 1 +ATOM 415 O O . PRO A 1 54 ? 7.137 -7.715 -3.182 1.00 88.72 54 A 1 +ATOM 416 C CB . PRO A 1 54 ? 8.488 -7.824 -6.198 1.00 87.27 54 A 1 +ATOM 417 C CG . PRO A 1 54 ? 7.818 -8.702 -7.243 1.00 83.95 54 A 1 +ATOM 418 C CD . PRO A 1 54 ? 6.795 -9.483 -6.420 1.00 86.80 54 A 1 +ATOM 419 N N . GLU A 1 55 ? 9.314 -7.205 -3.179 1.00 89.20 55 A 1 +ATOM 420 C CA . GLU A 1 55 ? 9.251 -6.340 -1.996 1.00 88.96 55 A 1 +ATOM 421 C C . GLU A 1 55 ? 8.277 -5.174 -2.212 1.00 89.10 55 A 1 +ATOM 422 O O . GLU A 1 55 ? 8.410 -4.402 -3.166 1.00 87.20 55 A 1 +ATOM 423 C CB . GLU A 1 55 ? 10.662 -5.821 -1.676 1.00 86.90 55 A 1 +ATOM 424 C CG . GLU A 1 55 ? 10.730 -5.009 -0.380 1.00 77.84 55 A 1 +ATOM 425 C CD . GLU A 1 55 ? 12.102 -4.352 -0.142 1.00 74.13 55 A 1 +ATOM 426 O OE1 . GLU A 1 55 ? 12.339 -3.873 0.983 1.00 68.03 55 A 1 +ATOM 427 O OE2 . GLU A 1 55 ? 12.916 -4.253 -1.097 1.00 69.26 55 A 1 +ATOM 428 N N . ASP A 1 56 ? 7.326 -5.019 -1.297 1.00 89.54 56 A 1 +ATOM 429 C CA . ASP A 1 56 ? 6.356 -3.923 -1.304 1.00 90.11 56 A 1 +ATOM 430 C C . ASP A 1 56 ? 6.874 -2.760 -0.453 1.00 89.91 56 A 1 +ATOM 431 O O . ASP A 1 56 ? 6.567 -2.632 0.736 1.00 88.23 56 A 1 +ATOM 432 C CB . ASP A 1 56 ? 4.999 -4.446 -0.824 1.00 89.84 56 A 1 +ATOM 433 C CG . ASP A 1 56 ? 3.888 -3.402 -0.878 1.00 90.38 56 A 1 +ATOM 434 O OD1 . ASP A 1 56 ? 4.121 -2.221 -1.217 1.00 88.16 56 A 1 +ATOM 435 O OD2 . ASP A 1 56 ? 2.736 -3.784 -0.587 1.00 87.80 56 A 1 +ATOM 436 N N . ARG A 1 57 ? 7.671 -1.897 -1.063 1.00 88.99 57 A 1 +ATOM 437 C CA . ARG A 1 57 ? 8.300 -0.765 -0.368 1.00 88.35 57 A 1 +ATOM 438 C C . ARG A 1 57 ? 7.336 0.364 0.014 1.00 89.41 57 A 1 +ATOM 439 O O . ARG A 1 57 ? 7.688 1.205 0.828 1.00 86.42 57 A 1 +ATOM 440 C CB . ARG A 1 57 ? 9.442 -0.212 -1.212 1.00 85.89 57 A 1 +ATOM 441 C CG . ARG A 1 57 ? 10.571 -1.240 -1.367 1.00 81.94 57 A 1 +ATOM 442 C CD . ARG A 1 57 ? 11.789 -0.560 -1.973 1.00 76.04 57 A 1 +ATOM 443 N NE . ARG A 1 57 ? 12.919 -1.500 -2.073 1.00 69.87 57 A 1 +ATOM 444 C CZ . ARG A 1 57 ? 14.096 -1.215 -2.582 1.00 63.77 57 A 1 +ATOM 445 N NH1 . ARG A 1 57 ? 14.368 -0.032 -3.079 1.00 59.43 57 A 1 +ATOM 446 N NH2 . ARG A 1 57 ? 15.023 -2.121 -2.587 1.00 57.00 57 A 1 +ATOM 447 N N . SER A 1 58 ? 6.137 0.370 -0.554 1.00 91.00 58 A 1 +ATOM 448 C CA . SER A 1 58 ? 5.109 1.347 -0.214 1.00 91.65 58 A 1 +ATOM 449 C C . SER A 1 58 ? 4.217 0.899 0.951 1.00 93.36 58 A 1 +ATOM 450 O O . SER A 1 58 ? 3.380 1.675 1.411 1.00 91.27 58 A 1 +ATOM 451 C CB . SER A 1 58 ? 4.282 1.710 -1.451 1.00 88.90 58 A 1 +ATOM 452 O OG . SER A 1 58 ? 3.435 0.661 -1.848 1.00 78.90 58 A 1 +ATOM 453 N N . GLN A 1 59 ? 4.400 -0.335 1.456 1.00 92.20 59 A 1 +ATOM 454 C CA . GLN A 1 59 ? 3.631 -0.883 2.568 1.00 92.94 59 A 1 +ATOM 455 C C . GLN A 1 59 ? 3.846 -0.056 3.846 1.00 93.82 59 A 1 +ATOM 456 O O . GLN A 1 59 ? 4.983 0.057 4.313 1.00 92.78 59 A 1 +ATOM 457 C CB . GLN A 1 59 ? 4.013 -2.357 2.768 1.00 90.79 59 A 1 +ATOM 458 C CG . GLN A 1 59 ? 3.311 -3.003 3.971 1.00 85.37 59 A 1 +ATOM 459 C CD . GLN A 1 59 ? 3.627 -4.482 4.132 1.00 85.20 59 A 1 +ATOM 460 O OE1 . GLN A 1 59 ? 3.857 -5.211 3.178 1.00 79.11 59 A 1 +ATOM 461 N NE2 . GLN A 1 59 ? 3.634 -4.993 5.345 1.00 76.54 59 A 1 +ATOM 462 N N . PRO A 1 60 ? 2.778 0.478 4.469 1.00 94.22 60 A 1 +ATOM 463 C CA . PRO A 1 60 ? 2.916 1.210 5.716 1.00 94.29 60 A 1 +ATOM 464 C C . PRO A 1 60 ? 3.301 0.298 6.881 1.00 93.52 60 A 1 +ATOM 465 O O . PRO A 1 60 ? 2.745 -0.787 7.038 1.00 90.28 60 A 1 +ATOM 466 C CB . PRO A 1 60 ? 1.554 1.886 5.959 1.00 93.18 60 A 1 +ATOM 467 C CG . PRO A 1 60 ? 0.855 1.830 4.608 1.00 91.74 60 A 1 +ATOM 468 C CD . PRO A 1 60 ? 1.420 0.564 3.983 1.00 94.12 60 A 1 +ATOM 469 N N . GLY A 1 61 ? 4.212 0.757 7.734 1.00 90.38 61 A 1 +ATOM 470 C CA . GLY A 1 61 ? 4.568 0.076 8.976 1.00 88.70 61 A 1 +ATOM 471 C C . GLY A 1 61 ? 5.268 -1.275 8.797 1.00 89.65 61 A 1 +ATOM 472 O O . GLY A 1 61 ? 5.170 -2.129 9.675 1.00 85.98 61 A 1 +ATOM 473 N N . GLN A 1 62 ? 5.973 -1.488 7.694 1.00 88.31 62 A 1 +ATOM 474 C CA . GLN A 1 62 ? 6.734 -2.714 7.483 1.00 88.03 62 A 1 +ATOM 475 C C . GLN A 1 62 ? 7.854 -2.849 8.517 1.00 89.10 62 A 1 +ATOM 476 O O . GLN A 1 62 ? 8.742 -1.998 8.617 1.00 86.47 62 A 1 +ATOM 477 C CB . GLN A 1 62 ? 7.257 -2.750 6.037 1.00 83.90 62 A 1 +ATOM 478 C CG . GLN A 1 62 ? 7.941 -4.088 5.716 1.00 74.55 62 A 1 +ATOM 479 C CD . GLN A 1 62 ? 8.348 -4.208 4.249 1.00 68.81 62 A 1 +ATOM 480 O OE1 . GLN A 1 62 ? 8.132 -3.345 3.428 1.00 62.10 62 A 1 +ATOM 481 N NE2 . GLN A 1 62 ? 8.957 -5.315 3.868 1.00 58.56 62 A 1 +ATOM 482 N N . ASP A 1 63 ? 7.854 -3.958 9.268 1.00 89.99 63 A 1 +ATOM 483 C CA . ASP A 1 63 ? 8.943 -4.309 10.181 1.00 90.79 63 A 1 +ATOM 484 C C . ASP A 1 63 ? 10.060 -5.017 9.396 1.00 91.77 63 A 1 +ATOM 485 O O . ASP A 1 63 ? 9.876 -6.109 8.857 1.00 91.15 63 A 1 +ATOM 486 C CB . ASP A 1 63 ? 8.402 -5.147 11.349 1.00 90.01 63 A 1 +ATOM 487 C CG . ASP A 1 63 ? 9.453 -5.524 12.417 1.00 89.88 63 A 1 +ATOM 488 O OD1 . ASP A 1 63 ? 10.670 -5.378 12.175 1.00 87.28 63 A 1 +ATOM 489 O OD2 . ASP A 1 63 ? 9.062 -6.020 13.499 1.00 85.90 63 A 1 +ATOM 490 N N . SER A 1 64 ? 11.256 -4.421 9.389 1.00 91.53 64 A 1 +ATOM 491 C CA . SER A 1 64 ? 12.439 -4.931 8.686 1.00 92.12 64 A 1 +ATOM 492 C C . SER A 1 64 ? 12.947 -6.289 9.185 1.00 93.86 64 A 1 +ATOM 493 O O . SER A 1 64 ? 13.801 -6.903 8.539 1.00 92.59 64 A 1 +ATOM 494 C CB . SER A 1 64 ? 13.566 -3.903 8.791 1.00 89.71 64 A 1 +ATOM 495 O OG . SER A 1 64 ? 13.975 -3.724 10.129 1.00 81.07 64 A 1 +ATOM 496 N N . ARG A 1 65 ? 12.454 -6.795 10.335 1.00 95.38 65 A 1 +ATOM 497 C CA . ARG A 1 65 ? 12.754 -8.129 10.841 1.00 96.50 65 A 1 +ATOM 498 C C . ARG A 1 65 ? 12.107 -9.225 9.999 1.00 97.25 65 A 1 +ATOM 499 O O . ARG A 1 65 ? 12.628 -10.333 9.992 1.00 97.04 65 A 1 +ATOM 500 C CB . ARG A 1 65 ? 12.300 -8.287 12.297 1.00 96.05 65 A 1 +ATOM 501 C CG . ARG A 1 65 ? 13.042 -7.356 13.259 1.00 93.49 65 A 1 +ATOM 502 C CD . ARG A 1 65 ? 12.721 -7.697 14.714 1.00 92.93 65 A 1 +ATOM 503 N NE . ARG A 1 65 ? 11.277 -7.757 14.985 1.00 91.32 65 A 1 +ATOM 504 C CZ . ARG A 1 65 ? 10.589 -8.824 15.407 1.00 92.98 65 A 1 +ATOM 505 N NH1 . ARG A 1 65 ? 11.152 -9.966 15.684 1.00 82.98 65 A 1 +ATOM 506 N NH2 . ARG A 1 65 ? 9.306 -8.766 15.566 1.00 86.33 65 A 1 +ATOM 507 N N . PHE A 1 66 ? 11.004 -8.936 9.315 1.00 96.82 66 A 1 +ATOM 508 C CA . PHE A 1 66 ? 10.321 -9.891 8.458 1.00 96.64 66 A 1 +ATOM 509 C C . PHE A 1 66 ? 10.832 -9.769 7.024 1.00 96.10 66 A 1 +ATOM 510 O O . PHE A 1 66 ? 10.757 -8.706 6.417 1.00 94.86 66 A 1 +ATOM 511 C CB . PHE A 1 66 ? 8.807 -9.690 8.557 1.00 96.35 66 A 1 +ATOM 512 C CG . PHE A 1 66 ? 8.269 -9.880 9.962 1.00 96.04 66 A 1 +ATOM 513 C CD1 . PHE A 1 66 ? 8.076 -11.168 10.480 1.00 93.88 66 A 1 +ATOM 514 C CD2 . PHE A 1 66 ? 7.996 -8.761 10.762 1.00 93.73 66 A 1 +ATOM 515 C CE1 . PHE A 1 66 ? 7.608 -11.340 11.787 1.00 92.50 66 A 1 +ATOM 516 C CE2 . PHE A 1 66 ? 7.525 -8.927 12.073 1.00 92.51 66 A 1 +ATOM 517 C CZ . PHE A 1 66 ? 7.327 -10.217 12.589 1.00 93.51 66 A 1 +ATOM 518 N N . ARG A 1 67 ? 11.382 -10.864 6.476 1.00 96.34 67 A 1 +ATOM 519 C CA . ARG A 1 67 ? 12.021 -10.864 5.156 1.00 96.05 67 A 1 +ATOM 520 C C . ARG A 1 67 ? 11.541 -12.049 4.332 1.00 96.55 67 A 1 +ATOM 521 O O . ARG A 1 67 ? 11.468 -13.163 4.841 1.00 95.90 67 A 1 +ATOM 522 C CB . ARG A 1 67 ? 13.552 -10.900 5.302 1.00 94.01 67 A 1 +ATOM 523 C CG . ARG A 1 67 ? 14.087 -9.681 6.063 1.00 86.94 67 A 1 +ATOM 524 C CD . ARG A 1 67 ? 15.608 -9.721 6.142 1.00 84.17 67 A 1 +ATOM 525 N NE . ARG A 1 67 ? 16.121 -8.613 6.950 1.00 77.35 67 A 1 +ATOM 526 C CZ . ARG A 1 67 ? 17.390 -8.359 7.234 1.00 69.71 67 A 1 +ATOM 527 N NH1 . ARG A 1 67 ? 18.354 -9.112 6.780 1.00 64.49 67 A 1 +ATOM 528 N NH2 . ARG A 1 67 ? 17.697 -7.341 7.999 1.00 61.94 67 A 1 +ATOM 529 N N . VAL A 1 68 ? 11.301 -11.804 3.055 1.00 96.41 68 A 1 +ATOM 530 C CA . VAL A 1 68 ? 11.067 -12.851 2.055 1.00 96.38 68 A 1 +ATOM 531 C C . VAL A 1 68 ? 12.229 -12.833 1.077 1.00 95.72 68 A 1 +ATOM 532 O O . VAL A 1 68 ? 12.545 -11.789 0.507 1.00 94.47 68 A 1 +ATOM 533 C CB . VAL A 1 68 ? 9.720 -12.672 1.328 1.00 95.91 68 A 1 +ATOM 534 C CG1 . VAL A 1 68 ? 9.484 -13.808 0.329 1.00 93.83 68 A 1 +ATOM 535 C CG2 . VAL A 1 68 ? 8.558 -12.678 2.329 1.00 94.12 68 A 1 +ATOM 536 N N . THR A 1 69 ? 12.881 -13.991 0.887 1.00 95.84 69 A 1 +ATOM 537 C CA . THR A 1 69 ? 14.021 -14.138 -0.019 1.00 95.67 69 A 1 +ATOM 538 C C . THR A 1 69 ? 13.757 -15.294 -0.967 1.00 95.80 69 A 1 +ATOM 539 O O . THR A 1 69 ? 13.523 -16.412 -0.519 1.00 95.32 69 A 1 +ATOM 540 C CB . THR A 1 69 ? 15.328 -14.373 0.759 1.00 94.65 69 A 1 +ATOM 541 O OG1 . THR A 1 69 ? 15.498 -13.372 1.742 1.00 85.23 69 A 1 +ATOM 542 C CG2 . THR A 1 69 ? 16.553 -14.323 -0.152 1.00 83.36 69 A 1 +ATOM 543 N N . GLN A 1 70 ? 13.816 -15.038 -2.275 1.00 94.35 70 A 1 +ATOM 544 C CA . GLN A 1 70 ? 13.727 -16.088 -3.279 1.00 93.97 70 A 1 +ATOM 545 C C . GLN A 1 70 ? 15.019 -16.905 -3.292 1.00 94.32 70 A 1 +ATOM 546 O O . GLN A 1 70 ? 16.115 -16.338 -3.335 1.00 93.69 70 A 1 +ATOM 547 C CB . GLN A 1 70 ? 13.434 -15.471 -4.651 1.00 91.96 70 A 1 +ATOM 548 C CG . GLN A 1 70 ? 13.032 -16.539 -5.688 1.00 90.37 70 A 1 +ATOM 549 C CD . GLN A 1 70 ? 12.688 -15.943 -7.058 1.00 89.32 70 A 1 +ATOM 550 O OE1 . GLN A 1 70 ? 13.119 -14.862 -7.425 1.00 85.50 70 A 1 +ATOM 551 N NE2 . GLN A 1 70 ? 11.894 -16.634 -7.853 1.00 82.94 70 A 1 +ATOM 552 N N . LEU A 1 71 ? 14.895 -18.226 -3.278 1.00 94.56 71 A 1 +ATOM 553 C CA . LEU A 1 71 ? 16.031 -19.120 -3.425 1.00 95.19 71 A 1 +ATOM 554 C C . LEU A 1 71 ? 16.441 -19.247 -4.904 1.00 94.63 71 A 1 +ATOM 555 O O . LEU A 1 71 ? 15.624 -19.016 -5.798 1.00 93.22 71 A 1 +ATOM 556 C CB . LEU A 1 71 ? 15.718 -20.485 -2.793 1.00 95.58 71 A 1 +ATOM 557 C CG . LEU A 1 71 ? 15.477 -20.462 -1.280 1.00 94.55 71 A 1 +ATOM 558 C CD1 . LEU A 1 71 ? 15.404 -21.915 -0.773 1.00 90.97 71 A 1 +ATOM 559 C CD2 . LEU A 1 71 ? 16.599 -19.762 -0.510 1.00 88.83 71 A 1 +ATOM 560 N N . PRO A 1 72 ? 17.684 -19.672 -5.192 1.00 94.61 72 A 1 +ATOM 561 C CA . PRO A 1 72 ? 18.183 -19.785 -6.569 1.00 93.90 72 A 1 +ATOM 562 C C . PRO A 1 72 ? 17.357 -20.693 -7.486 1.00 93.14 72 A 1 +ATOM 563 O O . PRO A 1 72 ? 17.380 -20.524 -8.702 1.00 89.76 72 A 1 +ATOM 564 C CB . PRO A 1 72 ? 19.617 -20.313 -6.424 1.00 93.14 72 A 1 +ATOM 565 C CG . PRO A 1 72 ? 20.044 -19.814 -5.051 1.00 92.46 72 A 1 +ATOM 566 C CD . PRO A 1 72 ? 18.760 -19.895 -4.237 1.00 95.04 72 A 1 +ATOM 567 N N . ASN A 1 73 ? 16.601 -21.647 -6.939 1.00 93.30 73 A 1 +ATOM 568 C CA . ASN A 1 73 ? 15.727 -22.540 -7.704 1.00 92.07 73 A 1 +ATOM 569 C C . ASN A 1 73 ? 14.449 -21.850 -8.239 1.00 90.93 73 A 1 +ATOM 570 O O . ASN A 1 73 ? 13.697 -22.467 -8.992 1.00 87.91 73 A 1 +ATOM 571 C CB . ASN A 1 73 ? 15.427 -23.792 -6.867 1.00 91.28 73 A 1 +ATOM 572 C CG . ASN A 1 73 ? 14.524 -23.555 -5.673 1.00 91.74 73 A 1 +ATOM 573 O OD1 . ASN A 1 73 ? 13.911 -22.519 -5.495 1.00 88.00 73 A 1 +ATOM 574 N ND2 . ASN A 1 73 ? 14.399 -24.549 -4.813 1.00 87.44 73 A 1 +ATOM 575 N N . GLY A 1 74 ? 14.184 -20.611 -7.829 1.00 91.70 74 A 1 +ATOM 576 C CA . GLY A 1 74 ? 13.051 -19.804 -8.257 1.00 90.39 74 A 1 +ATOM 577 C C . GLY A 1 74 ? 11.696 -20.186 -7.648 1.00 90.93 74 A 1 +ATOM 578 O O . GLY A 1 74 ? 10.776 -19.373 -7.704 1.00 89.22 74 A 1 +ATOM 579 N N . ARG A 1 75 ? 11.551 -21.401 -7.077 1.00 92.38 75 A 1 +ATOM 580 C CA . ARG A 1 75 ? 10.277 -21.933 -6.564 1.00 92.79 75 A 1 +ATOM 581 C C . ARG A 1 75 ? 10.122 -21.771 -5.061 1.00 93.84 75 A 1 +ATOM 582 O O . ARG A 1 75 ? 8.995 -21.666 -4.577 1.00 92.86 75 A 1 +ATOM 583 C CB . ARG A 1 75 ? 10.153 -23.429 -6.899 1.00 90.64 75 A 1 +ATOM 584 C CG . ARG A 1 75 ? 10.321 -23.728 -8.381 1.00 82.09 75 A 1 +ATOM 585 C CD . ARG A 1 75 ? 10.126 -25.214 -8.640 1.00 78.89 75 A 1 +ATOM 586 N NE . ARG A 1 75 ? 11.125 -25.715 -9.603 1.00 68.52 75 A 1 +ATOM 587 C CZ . ARG A 1 75 ? 11.256 -26.958 -10.008 1.00 60.69 75 A 1 +ATOM 588 N NH1 . ARG A 1 75 ? 10.414 -27.885 -9.639 1.00 54.02 75 A 1 +ATOM 589 N NH2 . ARG A 1 75 ? 12.246 -27.293 -10.777 1.00 52.92 75 A 1 +ATOM 590 N N . ASP A 1 76 ? 11.238 -21.791 -4.347 1.00 95.69 76 A 1 +ATOM 591 C CA . ASP A 1 76 ? 11.251 -21.733 -2.903 1.00 96.15 76 A 1 +ATOM 592 C C . ASP A 1 76 ? 11.612 -20.329 -2.424 1.00 96.17 76 A 1 +ATOM 593 O O . ASP A 1 76 ? 12.480 -19.648 -2.986 1.00 95.47 76 A 1 +ATOM 594 C CB . ASP A 1 76 ? 12.190 -22.798 -2.321 1.00 95.93 76 A 1 +ATOM 595 C CG . ASP A 1 76 ? 11.781 -24.226 -2.688 1.00 95.37 76 A 1 +ATOM 596 O OD1 . ASP A 1 76 ? 10.566 -24.493 -2.812 1.00 92.92 76 A 1 +ATOM 597 O OD2 . ASP A 1 76 ? 12.694 -25.055 -2.875 1.00 92.45 76 A 1 +ATOM 598 N N . PHE A 1 77 ? 10.950 -19.920 -1.370 1.00 96.73 77 A 1 +ATOM 599 C CA . PHE A 1 77 ? 11.106 -18.611 -0.762 1.00 96.85 77 A 1 +ATOM 600 C C . PHE A 1 77 ? 11.283 -18.793 0.737 1.00 97.68 77 A 1 +ATOM 601 O O . PHE A 1 77 ? 10.399 -19.328 1.413 1.00 97.62 77 A 1 +ATOM 602 C CB . PHE A 1 77 ? 9.891 -17.732 -1.075 1.00 95.92 77 A 1 +ATOM 603 C CG . PHE A 1 77 ? 9.664 -17.467 -2.545 1.00 95.03 77 A 1 +ATOM 604 C CD1 . PHE A 1 77 ? 10.055 -16.247 -3.122 1.00 93.50 77 A 1 +ATOM 605 C CD2 . PHE A 1 77 ? 9.075 -18.455 -3.371 1.00 93.56 77 A 1 +ATOM 606 C CE1 . PHE A 1 77 ? 9.875 -16.014 -4.487 1.00 92.36 77 A 1 +ATOM 607 C CE2 . PHE A 1 77 ? 8.904 -18.233 -4.738 1.00 92.18 77 A 1 +ATOM 608 C CZ . PHE A 1 77 ? 9.306 -17.009 -5.307 1.00 92.16 77 A 1 +ATOM 609 N N . HIS A 1 78 ? 12.402 -18.327 1.266 1.00 97.87 78 A 1 +ATOM 610 C CA . HIS A 1 78 ? 12.611 -18.252 2.703 1.00 98.00 78 A 1 +ATOM 611 C C . HIS A 1 78 ? 11.871 -17.049 3.275 1.00 97.92 78 A 1 +ATOM 612 O O . HIS A 1 78 ? 12.051 -15.915 2.827 1.00 97.34 78 A 1 +ATOM 613 C CB . HIS A 1 78 ? 14.107 -18.208 3.031 1.00 97.95 78 A 1 +ATOM 614 C CG . HIS A 1 78 ? 14.794 -19.542 2.946 1.00 96.91 78 A 1 +ATOM 615 N ND1 . HIS A 1 78 ? 16.148 -19.758 3.124 1.00 86.77 78 A 1 +ATOM 616 C CD2 . HIS A 1 78 ? 14.233 -20.781 2.742 1.00 87.59 78 A 1 +ATOM 617 C CE1 . HIS A 1 78 ? 16.391 -21.067 3.024 1.00 89.30 78 A 1 +ATOM 618 N NE2 . HIS A 1 78 ? 15.250 -21.727 2.798 1.00 90.81 78 A 1 +ATOM 619 N N . MET A 1 79 ? 11.047 -17.321 4.277 1.00 98.11 79 A 1 +ATOM 620 C CA . MET A 1 79 ? 10.286 -16.332 5.032 1.00 98.43 79 A 1 +ATOM 621 C C . MET A 1 79 ? 10.815 -16.323 6.460 1.00 98.57 79 A 1 +ATOM 622 O O . MET A 1 79 ? 10.528 -17.231 7.247 1.00 98.26 79 A 1 +ATOM 623 C CB . MET A 1 79 ? 8.796 -16.670 4.948 1.00 98.24 79 A 1 +ATOM 624 C CG . MET A 1 79 ? 8.273 -16.482 3.520 1.00 97.50 79 A 1 +ATOM 625 S SD . MET A 1 79 ? 6.492 -16.767 3.344 1.00 96.79 79 A 1 +ATOM 626 C CE . MET A 1 79 ? 6.277 -16.220 1.648 1.00 93.66 79 A 1 +ATOM 627 N N . SER A 1 80 ? 11.641 -15.324 6.779 1.00 98.26 80 A 1 +ATOM 628 C CA . SER A 1 80 ? 12.464 -15.308 7.987 1.00 98.23 80 A 1 +ATOM 629 C C . SER A 1 80 ? 12.078 -14.177 8.937 1.00 98.26 80 A 1 +ATOM 630 O O . SER A 1 80 ? 12.005 -13.015 8.535 1.00 97.62 80 A 1 +ATOM 631 C CB . SER A 1 80 ? 13.948 -15.191 7.639 1.00 97.44 80 A 1 +ATOM 632 O OG . SER A 1 80 ? 14.374 -16.258 6.809 1.00 84.03 80 A 1 +ATOM 633 N N . VAL A 1 81 ? 11.925 -14.521 10.226 1.00 98.33 81 A 1 +ATOM 634 C CA . VAL A 1 81 ? 11.907 -13.574 11.341 1.00 98.30 81 A 1 +ATOM 635 C C . VAL A 1 81 ? 13.332 -13.438 11.863 1.00 98.37 81 A 1 +ATOM 636 O O . VAL A 1 81 ? 13.899 -14.392 12.394 1.00 97.90 81 A 1 +ATOM 637 C CB . VAL A 1 81 ? 10.968 -14.016 12.484 1.00 97.88 81 A 1 +ATOM 638 C CG1 . VAL A 1 81 ? 10.788 -12.865 13.476 1.00 95.99 81 A 1 +ATOM 639 C CG2 . VAL A 1 81 ? 9.588 -14.447 11.994 1.00 96.41 81 A 1 +ATOM 640 N N . VAL A 1 82 ? 13.931 -12.261 11.725 1.00 98.25 82 A 1 +ATOM 641 C CA . VAL A 1 82 ? 15.276 -11.966 12.235 1.00 97.97 82 A 1 +ATOM 642 C C . VAL A 1 82 ? 15.190 -11.682 13.733 1.00 97.89 82 A 1 +ATOM 643 O O . VAL A 1 82 ? 14.462 -10.782 14.155 1.00 97.01 82 A 1 +ATOM 644 C CB . VAL A 1 82 ? 15.904 -10.780 11.486 1.00 97.00 82 A 1 +ATOM 645 C CG1 . VAL A 1 82 ? 17.316 -10.465 12.007 1.00 92.82 82 A 1 +ATOM 646 C CG2 . VAL A 1 82 ? 16.013 -11.072 9.980 1.00 93.49 82 A 1 +ATOM 647 N N . ARG A 1 83 ? 15.999 -12.399 14.536 1.00 97.94 83 A 1 +ATOM 648 C CA . ARG A 1 83 ? 16.050 -12.276 16.004 1.00 97.78 83 A 1 +ATOM 649 C C . ARG A 1 83 ? 14.647 -12.373 16.607 1.00 97.70 83 A 1 +ATOM 650 O O . ARG A 1 83 ? 14.104 -11.384 17.113 1.00 96.52 83 A 1 +ATOM 651 C CB . ARG A 1 83 ? 16.784 -10.990 16.431 1.00 96.74 83 A 1 +ATOM 652 C CG . ARG A 1 83 ? 18.243 -10.948 15.962 1.00 90.50 83 A 1 +ATOM 653 C CD . ARG A 1 83 ? 18.919 -9.648 16.433 1.00 84.25 83 A 1 +ATOM 654 N NE . ARG A 1 83 ? 18.357 -8.465 15.750 1.00 72.18 83 A 1 +ATOM 655 C CZ . ARG A 1 83 ? 18.671 -7.193 15.985 1.00 62.99 83 A 1 +ATOM 656 N NH1 . ARG A 1 83 ? 19.550 -6.873 16.894 1.00 56.12 83 A 1 +ATOM 657 N NH2 . ARG A 1 83 ? 18.112 -6.240 15.296 1.00 55.23 83 A 1 +ATOM 658 N N . ALA A 1 84 ? 14.065 -13.568 16.508 1.00 97.98 84 A 1 +ATOM 659 C CA . ALA A 1 84 ? 12.721 -13.840 16.972 1.00 98.01 84 A 1 +ATOM 660 C C . ALA A 1 84 ? 12.537 -13.444 18.446 1.00 97.83 84 A 1 +ATOM 661 O O . ALA A 1 84 ? 13.416 -13.646 19.287 1.00 96.98 84 A 1 +ATOM 662 C CB . ALA A 1 84 ? 12.390 -15.319 16.735 1.00 97.81 84 A 1 +ATOM 663 N N . ARG A 1 85 ? 11.378 -12.881 18.753 1.00 97.93 85 A 1 +ATOM 664 C CA . ARG A 1 85 ? 10.949 -12.471 20.087 1.00 97.42 85 A 1 +ATOM 665 C C . ARG A 1 85 ? 9.812 -13.382 20.533 1.00 97.47 85 A 1 +ATOM 666 O O . ARG A 1 85 ? 9.102 -13.926 19.696 1.00 96.31 85 A 1 +ATOM 667 C CB . ARG A 1 85 ? 10.495 -11.007 20.067 1.00 96.05 85 A 1 +ATOM 668 C CG . ARG A 1 85 ? 11.574 -10.042 19.576 1.00 93.42 85 A 1 +ATOM 669 C CD . ARG A 1 85 ? 10.980 -8.631 19.432 1.00 91.05 85 A 1 +ATOM 670 N NE . ARG A 1 85 ? 11.961 -7.675 18.888 1.00 86.11 85 A 1 +ATOM 671 C CZ . ARG A 1 85 ? 11.696 -6.460 18.434 1.00 80.66 85 A 1 +ATOM 672 N NH1 . ARG A 1 85 ? 10.485 -5.975 18.443 1.00 76.33 85 A 1 +ATOM 673 N NH2 . ARG A 1 85 ? 12.646 -5.711 17.945 1.00 75.32 85 A 1 +ATOM 674 N N . ARG A 1 86 ? 9.550 -13.493 21.846 1.00 97.49 86 A 1 +ATOM 675 C CA . ARG A 1 86 ? 8.430 -14.316 22.341 1.00 97.13 86 A 1 +ATOM 676 C C . ARG A 1 86 ? 7.079 -13.914 21.745 1.00 97.01 86 A 1 +ATOM 677 O O . ARG A 1 86 ? 6.261 -14.773 21.426 1.00 95.57 86 A 1 +ATOM 678 C CB . ARG A 1 86 ? 8.347 -14.269 23.867 1.00 96.04 86 A 1 +ATOM 679 C CG . ARG A 1 86 ? 9.557 -14.897 24.564 1.00 88.18 86 A 1 +ATOM 680 C CD . ARG A 1 86 ? 9.223 -15.141 26.032 1.00 81.02 86 A 1 +ATOM 681 N NE . ARG A 1 86 ? 10.418 -15.062 26.873 1.00 75.50 86 A 1 +ATOM 682 C CZ . ARG A 1 86 ? 10.462 -15.183 28.181 1.00 67.16 86 A 1 +ATOM 683 N NH1 . ARG A 1 86 ? 9.454 -15.595 28.897 1.00 60.39 86 A 1 +ATOM 684 N NH2 . ARG A 1 86 ? 11.542 -14.848 28.812 1.00 61.59 86 A 1 +ATOM 685 N N . ASN A 1 87 ? 6.859 -12.612 21.533 1.00 96.71 87 A 1 +ATOM 686 C CA . ASN A 1 87 ? 5.633 -12.095 20.917 1.00 95.86 87 A 1 +ATOM 687 C C . ASN A 1 87 ? 5.518 -12.370 19.407 1.00 96.25 87 A 1 +ATOM 688 O O . ASN A 1 87 ? 4.472 -12.082 18.836 1.00 94.86 87 A 1 +ATOM 689 C CB . ASN A 1 87 ? 5.476 -10.603 21.252 1.00 93.60 87 A 1 +ATOM 690 C CG . ASN A 1 87 ? 6.484 -9.706 20.542 1.00 84.73 87 A 1 +ATOM 691 O OD1 . ASN A 1 87 ? 7.538 -10.125 20.111 1.00 72.64 87 A 1 +ATOM 692 N ND2 . ASN A 1 87 ? 6.195 -8.433 20.424 1.00 73.65 87 A 1 +ATOM 693 N N . ASP A 1 88 ? 6.554 -12.920 18.761 1.00 96.87 88 A 1 +ATOM 694 C CA . ASP A 1 88 ? 6.472 -13.406 17.387 1.00 97.14 88 A 1 +ATOM 695 C C . ASP A 1 88 ? 5.834 -14.809 17.314 1.00 97.30 88 A 1 +ATOM 696 O O . ASP A 1 88 ? 5.453 -15.240 16.226 1.00 96.85 88 A 1 +ATOM 697 C CB . ASP A 1 88 ? 7.851 -13.400 16.705 1.00 97.08 88 A 1 +ATOM 698 C CG . ASP A 1 88 ? 8.512 -12.019 16.621 1.00 96.82 88 A 1 +ATOM 699 O OD1 . ASP A 1 88 ? 7.850 -11.001 16.334 1.00 95.52 88 A 1 +ATOM 700 O OD2 . ASP A 1 88 ? 9.762 -11.933 16.782 1.00 95.41 88 A 1 +ATOM 701 N N . SER A 1 89 ? 5.653 -15.492 18.434 1.00 97.87 89 A 1 +ATOM 702 C CA . SER A 1 89 ? 4.896 -16.750 18.485 1.00 97.75 89 A 1 +ATOM 703 C C . SER A 1 89 ? 3.485 -16.554 17.923 1.00 97.11 89 A 1 +ATOM 704 O O . SER A 1 89 ? 2.821 -15.550 18.205 1.00 95.78 89 A 1 +ATOM 705 C CB . SER A 1 89 ? 4.788 -17.298 19.912 1.00 97.55 89 A 1 +ATOM 706 O OG . SER A 1 89 ? 6.079 -17.537 20.449 1.00 94.41 89 A 1 +ATOM 707 N N . GLY A 1 90 ? 3.012 -17.517 17.128 1.00 97.90 90 A 1 +ATOM 708 C CA . GLY A 1 90 ? 1.702 -17.427 16.500 1.00 97.85 90 A 1 +ATOM 709 C C . GLY A 1 90 ? 1.583 -18.235 15.219 1.00 98.31 90 A 1 +ATOM 710 O O . GLY A 1 90 ? 2.445 -19.060 14.895 1.00 98.11 90 A 1 +ATOM 711 N N . THR A 1 91 ? 0.511 -17.990 14.485 1.00 98.21 91 A 1 +ATOM 712 C CA . THR A 1 91 ? 0.183 -18.696 13.244 1.00 98.25 91 A 1 +ATOM 713 C C . THR A 1 91 ? 0.605 -17.877 12.031 1.00 98.24 91 A 1 +ATOM 714 O O . THR A 1 91 ? 0.282 -16.701 11.932 1.00 97.57 91 A 1 +ATOM 715 C CB . THR A 1 91 ? -1.316 -19.012 13.182 1.00 97.76 91 A 1 +ATOM 716 O OG1 . THR A 1 91 ? -1.714 -19.701 14.339 1.00 94.09 91 A 1 +ATOM 717 C CG2 . THR A 1 91 ? -1.667 -19.905 11.994 1.00 93.96 91 A 1 +ATOM 718 N N . TYR A 1 92 ? 1.290 -18.533 11.095 1.00 98.47 92 A 1 +ATOM 719 C CA . TYR A 1 92 ? 1.807 -17.951 9.869 1.00 98.53 92 A 1 +ATOM 720 C C . TYR A 1 92 ? 1.352 -18.747 8.648 1.00 98.57 92 A 1 +ATOM 721 O O . TYR A 1 92 ? 1.036 -19.933 8.743 1.00 98.10 92 A 1 +ATOM 722 C CB . TYR A 1 92 ? 3.337 -17.877 9.946 1.00 98.51 92 A 1 +ATOM 723 C CG . TYR A 1 92 ? 3.869 -16.927 11.001 1.00 98.52 92 A 1 +ATOM 724 C CD1 . TYR A 1 92 ? 4.308 -15.642 10.646 1.00 97.79 92 A 1 +ATOM 725 C CD2 . TYR A 1 92 ? 3.937 -17.328 12.352 1.00 97.75 92 A 1 +ATOM 726 C CE1 . TYR A 1 92 ? 4.812 -14.761 11.616 1.00 97.47 92 A 1 +ATOM 727 C CE2 . TYR A 1 92 ? 4.428 -16.450 13.336 1.00 97.40 92 A 1 +ATOM 728 C CZ . TYR A 1 92 ? 4.868 -15.164 12.965 1.00 97.86 92 A 1 +ATOM 729 O OH . TYR A 1 92 ? 5.344 -14.297 13.914 1.00 97.12 92 A 1 +ATOM 730 N N . LEU A 1 93 ? 1.321 -18.089 7.485 1.00 98.42 93 A 1 +ATOM 731 C CA . LEU A 1 93 ? 1.038 -18.702 6.191 1.00 98.34 93 A 1 +ATOM 732 C C . LEU A 1 93 ? 1.632 -17.855 5.070 1.00 98.48 93 A 1 +ATOM 733 O O . LEU A 1 93 ? 1.966 -16.689 5.261 1.00 97.91 93 A 1 +ATOM 734 C CB . LEU A 1 93 ? -0.482 -18.923 6.004 1.00 97.64 93 A 1 +ATOM 735 C CG . LEU A 1 93 ? -1.355 -17.654 5.865 1.00 96.44 93 A 1 +ATOM 736 C CD1 . LEU A 1 93 ? -2.705 -18.017 5.255 1.00 91.67 93 A 1 +ATOM 737 C CD2 . LEU A 1 93 ? -1.638 -16.980 7.218 1.00 91.71 93 A 1 +ATOM 738 N N . CYS A 1 94 ? 1.720 -18.427 3.870 1.00 98.31 94 A 1 +ATOM 739 C CA . CYS A 1 94 ? 1.969 -17.646 2.663 1.00 98.25 94 A 1 +ATOM 740 C C . CYS A 1 94 ? 0.773 -17.722 1.708 1.00 98.04 94 A 1 +ATOM 741 O O . CYS A 1 94 ? -0.008 -18.669 1.731 1.00 97.19 94 A 1 +ATOM 742 C CB . CYS A 1 94 ? 3.304 -18.036 2.020 1.00 97.76 94 A 1 +ATOM 743 S SG . CYS A 1 94 ? 3.369 -19.701 1.300 1.00 96.65 94 A 1 +ATOM 744 N N . GLY A 1 95 ? 0.627 -16.701 0.860 1.00 97.25 95 A 1 +ATOM 745 C CA . GLY A 1 95 ? -0.412 -16.635 -0.152 1.00 96.59 95 A 1 +ATOM 746 C C . GLY A 1 95 ? 0.157 -16.155 -1.475 1.00 96.25 95 A 1 +ATOM 747 O O . GLY A 1 95 ? 0.917 -15.188 -1.513 1.00 95.15 95 A 1 +ATOM 748 N N . ALA A 1 96 ? -0.208 -16.832 -2.559 1.00 95.41 96 A 1 +ATOM 749 C CA . ALA A 1 96 ? 0.134 -16.445 -3.909 1.00 94.64 96 A 1 +ATOM 750 C C . ALA A 1 96 ? -1.059 -15.755 -4.581 1.00 93.87 96 A 1 +ATOM 751 O O . ALA A 1 96 ? -2.213 -16.148 -4.405 1.00 92.33 96 A 1 +ATOM 752 C CB . ALA A 1 96 ? 0.615 -17.664 -4.691 1.00 93.89 96 A 1 +ATOM 753 N N . ILE A 1 97 ? -0.760 -14.733 -5.384 1.00 92.09 97 A 1 +ATOM 754 C CA . ILE A 1 97 ? -1.734 -13.949 -6.122 1.00 90.84 97 A 1 +ATOM 755 C C . ILE A 1 97 ? -1.310 -13.932 -7.587 1.00 90.28 97 A 1 +ATOM 756 O O . ILE A 1 97 ? -0.256 -13.413 -7.918 1.00 88.74 97 A 1 +ATOM 757 C CB . ILE A 1 97 ? -1.866 -12.527 -5.549 1.00 89.47 97 A 1 +ATOM 758 C CG1 . ILE A 1 97 ? -2.131 -12.552 -4.025 1.00 86.13 97 A 1 +ATOM 759 C CG2 . ILE A 1 97 ? -2.982 -11.784 -6.298 1.00 85.81 97 A 1 +ATOM 760 C CD1 . ILE A 1 97 ? -2.040 -11.176 -3.355 1.00 80.18 97 A 1 +ATOM 761 N N . SER A 1 98 ? -2.155 -14.478 -8.461 1.00 87.54 98 A 1 +ATOM 762 C CA . SER A 1 98 ? -2.050 -14.294 -9.908 1.00 85.87 98 A 1 +ATOM 763 C C . SER A 1 98 ? -2.864 -13.065 -10.311 1.00 85.21 98 A 1 +ATOM 764 O O . SER A 1 98 ? -4.001 -12.914 -9.873 1.00 82.54 98 A 1 +ATOM 765 C CB . SER A 1 98 ? -2.528 -15.547 -10.644 1.00 82.98 98 A 1 +ATOM 766 O OG . SER A 1 98 ? -2.505 -15.335 -12.042 1.00 72.87 98 A 1 +ATOM 767 N N . LEU A 1 99 ? -2.279 -12.197 -11.128 1.00 81.85 99 A 1 +ATOM 768 C CA . LEU A 1 99 ? -2.903 -10.932 -11.524 1.00 78.42 99 A 1 +ATOM 769 C C . LEU A 1 99 ? -3.723 -11.026 -12.811 1.00 75.78 99 A 1 +ATOM 770 O O . LEU A 1 99 ? -4.637 -10.222 -13.014 1.00 69.24 99 A 1 +ATOM 771 C CB . LEU A 1 99 ? -1.812 -9.861 -11.661 1.00 75.74 99 A 1 +ATOM 772 C CG . LEU A 1 99 ? -1.047 -9.546 -10.366 1.00 73.22 99 A 1 +ATOM 773 C CD1 . LEU A 1 99 ? 0.011 -8.467 -10.624 1.00 69.86 99 A 1 +ATOM 774 C CD2 . LEU A 1 99 ? -1.982 -9.027 -9.277 1.00 69.25 99 A 1 +ATOM 775 N N . ALA A 1 100 ? -3.420 -11.986 -13.689 1.00 71.21 100 A 1 +ATOM 776 C CA . ALA A 1 100 ? -4.058 -12.116 -14.991 1.00 67.92 100 A 1 +ATOM 777 C C . ALA A 1 100 ? -4.676 -13.504 -15.194 1.00 67.77 100 A 1 +ATOM 778 O O . ALA A 1 100 ? -4.115 -14.501 -14.744 1.00 62.12 100 A 1 +ATOM 779 C CB . ALA A 1 100 ? -3.024 -11.781 -16.068 1.00 61.83 100 A 1 +ATOM 780 N N . PRO A 1 101 ? -5.813 -13.620 -15.915 1.00 66.22 101 A 1 +ATOM 781 C CA . PRO A 1 101 ? -6.640 -12.546 -16.482 1.00 63.83 101 A 1 +ATOM 782 C C . PRO A 1 101 ? -7.535 -11.858 -15.442 1.00 64.61 101 A 1 +ATOM 783 O O . PRO A 1 101 ? -7.978 -10.740 -15.648 1.00 60.24 101 A 1 +ATOM 784 C CB . PRO A 1 101 ? -7.475 -13.231 -17.561 1.00 58.69 101 A 1 +ATOM 785 C CG . PRO A 1 101 ? -7.646 -14.648 -17.011 1.00 57.18 101 A 1 +ATOM 786 C CD . PRO A 1 101 ? -6.324 -14.916 -16.307 1.00 59.99 101 A 1 +ATOM 787 N N . LYS A 1 102 ? -7.800 -12.532 -14.316 1.00 66.62 102 A 1 +ATOM 788 C CA . LYS A 1 102 ? -8.512 -11.975 -13.165 1.00 67.21 102 A 1 +ATOM 789 C C . LYS A 1 102 ? -7.719 -12.332 -11.913 1.00 70.28 102 A 1 +ATOM 790 O O . LYS A 1 102 ? -7.269 -13.469 -11.800 1.00 67.38 102 A 1 +ATOM 791 C CB . LYS A 1 102 ? -9.940 -12.531 -13.118 1.00 61.66 102 A 1 +ATOM 792 C CG . LYS A 1 102 ? -10.788 -11.883 -12.015 1.00 54.14 102 A 1 +ATOM 793 C CD . LYS A 1 102 ? -12.238 -12.387 -12.066 1.00 47.94 102 A 1 +ATOM 794 C CE . LYS A 1 102 ? -13.051 -11.694 -10.981 1.00 41.09 102 A 1 +ATOM 795 N NZ . LYS A 1 102 ? -14.489 -12.088 -11.017 1.00 35.55 102 A 1 +ATOM 796 N N . ALA A 1 103 ? -7.606 -11.394 -10.981 1.00 74.89 103 A 1 +ATOM 797 C CA . ALA A 1 103 ? -6.911 -11.630 -9.730 1.00 75.98 103 A 1 +ATOM 798 C C . ALA A 1 103 ? -7.467 -12.869 -9.012 1.00 78.17 103 A 1 +ATOM 799 O O . ALA A 1 103 ? -8.651 -12.944 -8.691 1.00 76.64 103 A 1 +ATOM 800 C CB . ALA A 1 103 ? -6.996 -10.367 -8.861 1.00 72.40 103 A 1 +ATOM 801 N N . GLN A 1 104 ? -6.590 -13.848 -8.778 1.00 82.94 104 A 1 +ATOM 802 C CA . GLN A 1 104 ? -6.886 -15.058 -8.030 1.00 84.52 104 A 1 +ATOM 803 C C . GLN A 1 104 ? -5.900 -15.176 -6.876 1.00 86.48 104 A 1 +ATOM 804 O O . GLN A 1 104 ? -4.710 -14.946 -7.044 1.00 85.94 104 A 1 +ATOM 805 C CB . GLN A 1 104 ? -6.789 -16.301 -8.917 1.00 82.05 104 A 1 +ATOM 806 C CG . GLN A 1 104 ? -7.891 -16.370 -9.976 1.00 74.81 104 A 1 +ATOM 807 C CD . GLN A 1 104 ? -7.868 -17.670 -10.769 1.00 71.44 104 A 1 +ATOM 808 O OE1 . GLN A 1 104 ? -7.076 -18.583 -10.561 1.00 65.11 104 A 1 +ATOM 809 N NE2 . GLN A 1 104 ? -8.769 -17.835 -11.717 1.00 61.39 104 A 1 +ATOM 810 N N . ILE A 1 105 ? -6.416 -15.555 -5.713 1.00 88.11 105 A 1 +ATOM 811 C CA . ILE A 1 105 ? -5.634 -15.685 -4.484 1.00 88.73 105 A 1 +ATOM 812 C C . ILE A 1 105 ? -5.763 -17.113 -3.998 1.00 90.49 105 A 1 +ATOM 813 O O . ILE A 1 105 ? -6.872 -17.641 -3.918 1.00 90.14 105 A 1 +ATOM 814 C CB . ILE A 1 105 ? -6.093 -14.671 -3.424 1.00 86.29 105 A 1 +ATOM 815 C CG1 . ILE A 1 105 ? -5.969 -13.246 -3.995 1.00 80.18 105 A 1 +ATOM 816 C CG2 . ILE A 1 105 ? -5.271 -14.830 -2.131 1.00 78.91 105 A 1 +ATOM 817 C CD1 . ILE A 1 105 ? -6.631 -12.181 -3.127 1.00 72.42 105 A 1 +ATOM 818 N N . LYS A 1 106 ? -4.627 -17.738 -3.681 1.00 91.79 106 A 1 +ATOM 819 C CA . LYS A 1 106 ? -4.582 -19.051 -3.034 1.00 93.06 106 A 1 +ATOM 820 C C . LYS A 1 106 ? -3.593 -18.993 -1.879 1.00 94.24 106 A 1 +ATOM 821 O O . LYS A 1 106 ? -2.436 -18.633 -2.061 1.00 94.22 106 A 1 +ATOM 822 C CB . LYS A 1 106 ? -4.215 -20.150 -4.040 1.00 92.28 106 A 1 +ATOM 823 C CG . LYS A 1 106 ? -5.283 -20.307 -5.138 1.00 90.69 106 A 1 +ATOM 824 C CD . LYS A 1 106 ? -4.980 -21.505 -6.045 1.00 88.33 106 A 1 +ATOM 825 C CE . LYS A 1 106 ? -5.999 -21.567 -7.172 1.00 84.62 106 A 1 +ATOM 826 N NZ . LYS A 1 106 ? -5.698 -22.653 -8.128 1.00 77.20 106 A 1 +ATOM 827 N N . GLU A 1 107 ? -4.076 -19.363 -0.709 1.00 95.34 107 A 1 +ATOM 828 C CA . GLU A 1 107 ? -3.287 -19.425 0.510 1.00 95.74 107 A 1 +ATOM 829 C C . GLU A 1 107 ? -2.740 -20.836 0.741 1.00 96.20 107 A 1 +ATOM 830 O O . GLU A 1 107 ? -3.358 -21.828 0.354 1.00 95.56 107 A 1 +ATOM 831 C CB . GLU A 1 107 ? -4.124 -18.945 1.700 1.00 94.62 107 A 1 +ATOM 832 C CG . GLU A 1 107 ? -4.512 -17.466 1.570 1.00 91.70 107 A 1 +ATOM 833 C CD . GLU A 1 107 ? -5.359 -16.948 2.747 1.00 90.40 107 A 1 +ATOM 834 O OE1 . GLU A 1 107 ? -5.650 -15.726 2.744 1.00 83.97 107 A 1 +ATOM 835 O OE2 . GLU A 1 107 ? -5.734 -17.749 3.633 1.00 85.13 107 A 1 +ATOM 836 N N . SER A 1 108 ? -1.578 -20.914 1.385 1.00 96.79 108 A 1 +ATOM 837 C CA . SER A 1 108 ? -1.047 -22.161 1.912 1.00 97.38 108 A 1 +ATOM 838 C C . SER A 1 108 ? -1.850 -22.633 3.126 1.00 97.39 108 A 1 +ATOM 839 O O . SER A 1 108 ? -2.644 -21.898 3.715 1.00 96.83 108 A 1 +ATOM 840 C CB . SER A 1 108 ? 0.421 -21.977 2.307 1.00 97.50 108 A 1 +ATOM 841 O OG . SER A 1 108 ? 0.550 -21.175 3.459 1.00 97.51 108 A 1 +ATOM 842 N N . LEU A 1 109 ? -1.569 -23.864 3.565 1.00 96.89 109 A 1 +ATOM 843 C CA . LEU A 1 109 ? -1.895 -24.265 4.924 1.00 96.93 109 A 1 +ATOM 844 C C . LEU A 1 109 ? -1.177 -23.356 5.933 1.00 97.01 109 A 1 +ATOM 845 O O . LEU A 1 109 ? -0.153 -22.741 5.635 1.00 96.65 109 A 1 +ATOM 846 C CB . LEU A 1 109 ? -1.545 -25.739 5.140 1.00 96.51 109 A 1 +ATOM 847 C CG . LEU A 1 109 ? -2.348 -26.725 4.264 1.00 93.70 109 A 1 +ATOM 848 C CD1 . LEU A 1 109 ? -1.880 -28.147 4.535 1.00 89.41 109 A 1 +ATOM 849 C CD2 . LEU A 1 109 ? -3.854 -26.656 4.523 1.00 89.07 109 A 1 +ATOM 850 N N . ARG A 1 110 ? -1.743 -23.294 7.131 1.00 97.42 110 A 1 +ATOM 851 C CA . ARG A 1 110 ? -1.178 -22.538 8.247 1.00 97.42 110 A 1 +ATOM 852 C C . ARG A 1 110 ? -0.059 -23.334 8.917 1.00 97.70 110 A 1 +ATOM 853 O O . ARG A 1 110 ? -0.104 -24.556 8.946 1.00 96.41 110 A 1 +ATOM 854 C CB . ARG A 1 110 ? -2.293 -22.150 9.238 1.00 95.84 110 A 1 +ATOM 855 C CG . ARG A 1 110 ? -3.376 -21.275 8.587 1.00 91.39 110 A 1 +ATOM 856 C CD . ARG A 1 110 ? -4.473 -20.919 9.593 1.00 85.39 110 A 1 +ATOM 857 N NE . ARG A 1 110 ? -5.552 -20.144 8.964 1.00 77.91 110 A 1 +ATOM 858 C CZ . ARG A 1 110 ? -6.613 -19.631 9.579 1.00 70.06 110 A 1 +ATOM 859 N NH1 . ARG A 1 110 ? -6.823 -19.809 10.851 1.00 63.79 110 A 1 +ATOM 860 N NH2 . ARG A 1 110 ? -7.480 -18.939 8.906 1.00 64.76 110 A 1 +ATOM 861 N N . ALA A 1 111 ? 0.901 -22.617 9.486 1.00 98.11 111 A 1 +ATOM 862 C CA . ALA A 1 111 ? 1.967 -23.178 10.306 1.00 98.25 111 A 1 +ATOM 863 C C . ALA A 1 111 ? 2.110 -22.379 11.610 1.00 98.42 111 A 1 +ATOM 864 O O . ALA A 1 111 ? 1.743 -21.207 11.675 1.00 98.04 111 A 1 +ATOM 865 C CB . ALA A 1 111 ? 3.261 -23.198 9.501 1.00 97.91 111 A 1 +ATOM 866 N N . GLU A 1 112 ? 2.642 -23.020 12.650 1.00 98.34 112 A 1 +ATOM 867 C CA . GLU A 1 112 ? 2.837 -22.404 13.957 1.00 98.39 112 A 1 +ATOM 868 C C . GLU A 1 112 ? 4.311 -22.100 14.201 1.00 98.53 112 A 1 +ATOM 869 O O . GLU A 1 112 ? 5.179 -22.948 13.995 1.00 98.15 112 A 1 +ATOM 870 C CB . GLU A 1 112 ? 2.235 -23.322 15.040 1.00 97.68 112 A 1 +ATOM 871 C CG . GLU A 1 112 ? 2.101 -22.616 16.401 1.00 84.58 112 A 1 +ATOM 872 C CD . GLU A 1 112 ? 1.593 -23.548 17.522 1.00 78.85 112 A 1 +ATOM 873 O OE1 . GLU A 1 112 ? 1.717 -23.157 18.706 1.00 71.19 112 A 1 +ATOM 874 O OE2 . GLU A 1 112 ? 1.162 -24.694 17.261 1.00 72.87 112 A 1 +ATOM 875 N N . LEU A 1 113 ? 4.607 -20.892 14.684 1.00 98.36 113 A 1 +ATOM 876 C CA . LEU A 1 113 ? 5.889 -20.523 15.269 1.00 98.39 113 A 1 +ATOM 877 C C . LEU A 1 113 ? 5.753 -20.493 16.792 1.00 98.23 113 A 1 +ATOM 878 O O . LEU A 1 113 ? 4.906 -19.781 17.330 1.00 97.79 113 A 1 +ATOM 879 C CB . LEU A 1 113 ? 6.351 -19.168 14.705 1.00 98.32 113 A 1 +ATOM 880 C CG . LEU A 1 113 ? 7.648 -18.629 15.332 1.00 98.15 113 A 1 +ATOM 881 C CD1 . LEU A 1 113 ? 8.846 -19.549 15.107 1.00 97.34 113 A 1 +ATOM 882 C CD2 . LEU A 1 113 ? 8.003 -17.265 14.713 1.00 97.30 113 A 1 +ATOM 883 N N . ARG A 1 114 ? 6.642 -21.208 17.495 1.00 98.29 114 A 1 +ATOM 884 C CA . ARG A 1 114 ? 6.811 -21.132 18.950 1.00 98.16 114 A 1 +ATOM 885 C C . ARG A 1 114 ? 8.201 -20.607 19.274 1.00 98.05 114 A 1 +ATOM 886 O O . ARG A 1 114 ? 9.200 -21.257 18.978 1.00 97.31 114 A 1 +ATOM 887 C CB . ARG A 1 114 ? 6.572 -22.495 19.602 1.00 97.58 114 A 1 +ATOM 888 C CG . ARG A 1 114 ? 5.120 -22.964 19.423 1.00 88.84 114 A 1 +ATOM 889 C CD . ARG A 1 114 ? 4.888 -24.278 20.167 1.00 86.81 114 A 1 +ATOM 890 N NE . ARG A 1 114 ? 3.535 -24.765 19.901 1.00 78.77 114 A 1 +ATOM 891 C CZ . ARG A 1 114 ? 3.018 -25.948 20.162 1.00 71.37 114 A 1 +ATOM 892 N NH1 . ARG A 1 114 ? 3.682 -26.874 20.814 1.00 66.43 114 A 1 +ATOM 893 N NH2 . ARG A 1 114 ? 1.822 -26.204 19.737 1.00 64.74 114 A 1 +ATOM 894 N N . VAL A 1 115 ? 8.266 -19.438 19.894 1.00 98.04 115 A 1 +ATOM 895 C CA . VAL A 1 115 ? 9.515 -18.843 20.369 1.00 97.95 115 A 1 +ATOM 896 C C . VAL A 1 115 ? 9.643 -19.103 21.861 1.00 97.62 115 A 1 +ATOM 897 O O . VAL A 1 115 ? 8.827 -18.632 22.657 1.00 96.34 115 A 1 +ATOM 898 C CB . VAL A 1 115 ? 9.613 -17.345 20.037 1.00 97.60 115 A 1 +ATOM 899 C CG1 . VAL A 1 115 ? 11.010 -16.826 20.372 1.00 96.23 115 A 1 +ATOM 900 C CG2 . VAL A 1 115 ? 9.335 -17.082 18.552 1.00 96.45 115 A 1 +ATOM 901 N N . THR A 1 116 ? 10.648 -19.884 22.237 1.00 97.70 116 A 1 +ATOM 902 C CA . THR A 1 116 ? 10.923 -20.262 23.623 1.00 97.20 116 A 1 +ATOM 903 C C . THR A 1 116 ? 11.911 -19.294 24.258 1.00 96.94 116 A 1 +ATOM 904 O O . THR A 1 116 ? 12.734 -18.676 23.585 1.00 95.19 116 A 1 +ATOM 905 C CB . THR A 1 116 ? 11.422 -21.704 23.743 1.00 96.12 116 A 1 +ATOM 906 O OG1 . THR A 1 116 ? 12.604 -21.899 23.027 1.00 90.35 116 A 1 +ATOM 907 C CG2 . THR A 1 116 ? 10.385 -22.708 23.220 1.00 88.79 116 A 1 +ATOM 908 N N . GLU A 1 117 ? 11.846 -19.173 25.578 1.00 95.95 117 A 1 +ATOM 909 C CA . GLU A 1 117 ? 12.822 -18.397 26.338 1.00 94.62 117 A 1 +ATOM 910 C C . GLU A 1 117 ? 14.208 -19.037 26.239 1.00 93.00 117 A 1 +ATOM 911 O O . GLU A 1 117 ? 14.357 -20.251 26.410 1.00 88.55 117 A 1 +ATOM 912 C CB . GLU A 1 117 ? 12.362 -18.322 27.792 1.00 91.63 117 A 1 +ATOM 913 C CG . GLU A 1 117 ? 13.294 -17.503 28.688 1.00 81.10 117 A 1 +ATOM 914 C CD . GLU A 1 117 ? 12.600 -17.071 29.993 1.00 77.00 117 A 1 +ATOM 915 O OE1 . GLU A 1 117 ? 13.068 -16.081 30.597 1.00 70.70 117 A 1 +ATOM 916 O OE2 . GLU A 1 117 ? 11.501 -17.584 30.290 1.00 73.24 117 A 1 +ATOM 917 N N . ARG A 1 118 ? 15.225 -18.229 26.019 1.00 89.62 118 A 1 +ATOM 918 C CA . ARG A 1 118 ? 16.606 -18.651 26.161 1.00 85.51 118 A 1 +ATOM 919 C C . ARG A 1 118 ? 16.860 -18.911 27.643 1.00 82.59 118 A 1 +ATOM 920 O O . ARG A 1 118 ? 16.953 -17.972 28.429 1.00 76.29 118 A 1 +ATOM 921 C CB . ARG A 1 118 ? 17.543 -17.602 25.551 1.00 81.39 118 A 1 +ATOM 922 C CG . ARG A 1 118 ? 18.988 -18.109 25.516 1.00 75.03 118 A 1 +ATOM 923 C CD . ARG A 1 118 ? 19.923 -17.164 24.739 1.00 73.29 118 A 1 +ATOM 924 N NE . ARG A 1 118 ? 19.740 -17.292 23.275 1.00 68.89 118 A 1 +ATOM 925 C CZ . ARG A 1 118 ? 20.534 -16.795 22.327 1.00 65.10 118 A 1 +ATOM 926 N NH1 . ARG A 1 118 ? 21.553 -16.055 22.633 1.00 59.30 118 A 1 +ATOM 927 N NH2 . ARG A 1 118 ? 20.313 -17.050 21.067 1.00 60.37 118 A 1 +ATOM 928 N N . ARG A 1 119 ? 16.947 -20.190 28.023 1.00 81.35 119 A 1 +ATOM 929 C CA . ARG A 1 119 ? 17.413 -20.544 29.360 1.00 78.49 119 A 1 +ATOM 930 C C . ARG A 1 119 ? 18.820 -19.978 29.499 1.00 76.10 119 A 1 +ATOM 931 O O . ARG A 1 119 ? 19.661 -20.257 28.649 1.00 68.52 119 A 1 +ATOM 932 C CB . ARG A 1 119 ? 17.391 -22.065 29.604 1.00 71.91 119 A 1 +ATOM 933 C CG . ARG A 1 119 ? 15.959 -22.597 29.696 1.00 62.67 119 A 1 +ATOM 934 C CD . ARG A 1 119 ? 15.954 -24.089 30.065 1.00 58.99 119 A 1 +ATOM 935 N NE . ARG A 1 119 ? 14.583 -24.622 30.112 1.00 51.47 119 A 1 +ATOM 936 C CZ . ARG A 1 119 ? 14.230 -25.848 30.473 1.00 45.11 119 A 1 +ATOM 937 N NH1 . ARG A 1 119 ? 15.121 -26.728 30.844 1.00 43.08 119 A 1 +ATOM 938 N NH2 . ARG A 1 119 ? 12.982 -26.190 30.466 1.00 41.84 119 A 1 +ATOM 939 N N . ALA A 1 120 ? 19.046 -19.167 30.527 1.00 68.10 120 A 1 +ATOM 940 C CA . ALA A 1 120 ? 20.412 -18.894 30.927 1.00 68.39 120 A 1 +ATOM 941 C C . ALA A 1 120 ? 21.064 -20.265 31.124 1.00 67.52 120 A 1 +ATOM 942 O O . ALA A 1 120 ? 20.527 -21.099 31.844 1.00 62.44 120 A 1 +ATOM 943 C CB . ALA A 1 120 ? 20.419 -18.047 32.203 1.00 63.28 120 A 1 +ATOM 944 N N . GLU A 1 121 ? 22.190 -20.515 30.438 1.00 61.13 121 A 1 +ATOM 945 C CA . GLU A 1 121 ? 23.059 -21.608 30.842 1.00 61.71 121 A 1 +ATOM 946 C C . GLU A 1 121 ? 23.408 -21.309 32.287 1.00 59.66 121 A 1 +ATOM 947 O O . GLU A 1 121 ? 24.101 -20.338 32.580 1.00 56.85 121 A 1 +ATOM 948 C CB . GLU A 1 121 ? 24.316 -21.696 29.971 1.00 58.24 121 A 1 +ATOM 949 C CG . GLU A 1 121 ? 24.025 -22.337 28.605 1.00 51.52 121 A 1 +ATOM 950 C CD . GLU A 1 121 ? 25.270 -22.491 27.719 1.00 48.74 121 A 1 +ATOM 951 O OE1 . GLU A 1 121 ? 25.196 -23.290 26.753 1.00 43.04 121 A 1 +ATOM 952 O OE2 . GLU A 1 121 ? 26.270 -21.786 27.971 1.00 45.86 121 A 1 +ATOM 953 N N . VAL A 1 122 ? 22.801 -22.074 33.210 1.00 60.41 122 A 1 +ATOM 954 C CA . VAL A 1 122 ? 23.315 -22.132 34.562 1.00 62.52 122 A 1 +ATOM 955 C C . VAL A 1 122 ? 24.751 -22.561 34.346 1.00 62.12 122 A 1 +ATOM 956 O O . VAL A 1 122 ? 24.936 -23.630 33.748 1.00 58.25 122 A 1 +ATOM 957 C CB . VAL A 1 122 ? 22.569 -23.142 35.442 1.00 58.56 122 A 1 +ATOM 958 C CG1 . VAL A 1 122 ? 23.137 -23.150 36.860 1.00 51.62 122 A 1 +ATOM 959 C CG2 . VAL A 1 122 ? 21.075 -22.791 35.528 1.00 53.71 122 A 1 +ATOM 960 N N . PRO A 1 123 ? 25.753 -21.723 34.696 1.00 56.53 123 A 1 +ATOM 961 C CA . PRO A 1 123 ? 27.129 -22.141 34.566 1.00 59.02 123 A 1 +ATOM 962 C C . PRO A 1 123 ? 27.193 -23.480 35.275 1.00 59.03 123 A 1 +ATOM 963 O O . PRO A 1 123 ? 26.877 -23.550 36.462 1.00 56.82 123 A 1 +ATOM 964 C CB . PRO A 1 123 ? 27.981 -21.063 35.260 1.00 56.47 123 A 1 +ATOM 965 C CG . PRO A 1 123 ? 27.053 -19.862 35.369 1.00 55.66 123 A 1 +ATOM 966 C CD . PRO A 1 123 ? 25.652 -20.464 35.388 1.00 59.36 123 A 1 +ATOM 967 N N . THR A 1 124 ? 27.474 -24.554 34.543 1.00 56.12 124 A 1 +ATOM 968 C CA . THR A 1 124 ? 27.751 -25.833 35.172 1.00 59.09 124 A 1 +ATOM 969 C C . THR A 1 124 ? 28.963 -25.543 36.037 1.00 57.91 124 A 1 +ATOM 970 O O . THR A 1 124 ? 30.053 -25.326 35.518 1.00 55.79 124 A 1 +ATOM 971 C CB . THR A 1 124 ? 28.048 -26.948 34.156 1.00 56.01 124 A 1 +ATOM 972 O OG1 . THR A 1 124 ? 28.716 -26.448 33.022 1.00 50.12 124 A 1 +ATOM 973 C CG2 . THR A 1 124 ? 26.757 -27.597 33.665 1.00 49.27 124 A 1 +ATOM 974 N N . ALA A 1 125 ? 28.707 -25.400 37.326 1.00 57.30 125 A 1 +ATOM 975 C CA . ALA A 1 125 ? 29.784 -25.291 38.283 1.00 61.70 125 A 1 +ATOM 976 C C . ALA A 1 125 ? 30.626 -26.534 38.030 1.00 62.09 125 A 1 +ATOM 977 O O . ALA A 1 125 ? 30.177 -27.648 38.313 1.00 58.94 125 A 1 +ATOM 978 C CB . ALA A 1 125 ? 29.214 -25.230 39.708 1.00 58.73 125 A 1 +ATOM 979 N N . HIS A 1 126 ? 31.758 -26.344 37.351 1.00 55.77 126 A 1 +ATOM 980 C CA . HIS A 1 126 ? 32.718 -27.413 37.241 1.00 56.61 126 A 1 +ATOM 981 C C . HIS A 1 126 ? 32.946 -27.861 38.673 1.00 54.95 126 A 1 +ATOM 982 O O . HIS A 1 126 ? 33.297 -27.009 39.496 1.00 53.12 126 A 1 +ATOM 983 C CB . HIS A 1 126 ? 34.019 -26.935 36.585 1.00 54.11 126 A 1 +ATOM 984 C CG . HIS A 1 126 ? 34.002 -27.119 35.098 1.00 50.98 126 A 1 +ATOM 985 N ND1 . HIS A 1 126 ? 34.134 -28.319 34.439 1.00 47.07 126 A 1 +ATOM 986 C CD2 . HIS A 1 126 ? 33.845 -26.159 34.139 1.00 46.08 126 A 1 +ATOM 987 C CE1 . HIS A 1 126 ? 34.061 -28.085 33.118 1.00 43.70 126 A 1 +ATOM 988 N NE2 . HIS A 1 126 ? 33.880 -26.783 32.892 1.00 43.75 126 A 1 +ATOM 989 N N . PRO A 1 127 ? 32.634 -29.137 39.020 1.00 51.49 127 A 1 +ATOM 990 C CA . PRO A 1 127 ? 32.850 -29.600 40.364 1.00 56.25 127 A 1 +ATOM 991 C C . PRO A 1 127 ? 34.312 -29.295 40.650 1.00 57.84 127 A 1 +ATOM 992 O O . PRO A 1 127 ? 35.189 -29.708 39.885 1.00 55.99 127 A 1 +ATOM 993 C CB . PRO A 1 127 ? 32.509 -31.090 40.368 1.00 53.77 127 A 1 +ATOM 994 C CG . PRO A 1 127 ? 32.628 -31.492 38.894 1.00 52.99 127 A 1 +ATOM 995 C CD . PRO A 1 127 ? 32.266 -30.225 38.136 1.00 57.12 127 A 1 +ATOM 996 N N . SER A 1 128 ? 34.556 -28.482 41.668 1.00 52.25 128 A 1 +ATOM 997 C CA . SER A 1 128 ? 35.920 -28.195 42.092 1.00 56.44 128 A 1 +ATOM 998 C C . SER A 1 128 ? 36.587 -29.551 42.244 1.00 55.31 128 A 1 +ATOM 999 O O . SER A 1 128 ? 35.992 -30.414 42.894 1.00 52.67 128 A 1 +ATOM 1000 C CB . SER A 1 128 ? 35.940 -27.458 43.435 1.00 54.30 128 A 1 +ATOM 1001 O OG . SER A 1 128 ? 35.213 -26.243 43.315 1.00 48.40 128 A 1 +ATOM 1002 N N . PRO A 1 129 ? 37.733 -29.776 41.585 1.00 50.40 129 A 1 +ATOM 1003 C CA . PRO A 1 129 ? 38.379 -31.072 41.679 1.00 56.02 129 A 1 +ATOM 1004 C C . PRO A 1 129 ? 38.523 -31.363 43.164 1.00 57.65 129 A 1 +ATOM 1005 O O . PRO A 1 129 ? 39.041 -30.529 43.908 1.00 55.30 129 A 1 +ATOM 1006 C CB . PRO A 1 129 ? 39.717 -30.938 40.933 1.00 53.67 129 A 1 +ATOM 1007 C CG . PRO A 1 129 ? 39.970 -29.443 40.917 1.00 52.39 129 A 1 +ATOM 1008 C CD . PRO A 1 129 ? 38.575 -28.825 40.898 1.00 56.08 129 A 1 +ATOM 1009 N N . SER A 1 130 ? 37.968 -32.497 43.586 1.00 52.86 130 A 1 +ATOM 1010 C CA . SER A 1 130 ? 38.073 -32.910 44.976 1.00 56.92 130 A 1 +ATOM 1011 C C . SER A 1 130 ? 39.553 -32.862 45.318 1.00 55.93 130 A 1 +ATOM 1012 O O . SER A 1 130 ? 40.341 -33.403 44.540 1.00 52.56 130 A 1 +ATOM 1013 C CB . SER A 1 130 ? 37.552 -34.339 45.177 1.00 54.50 130 A 1 +ATOM 1014 O OG . SER A 1 130 ? 36.198 -34.410 44.749 1.00 48.71 130 A 1 +ATOM 1015 N N . PRO A 1 131 ? 39.942 -32.178 46.405 1.00 49.90 131 A 1 +ATOM 1016 C CA . PRO A 1 131 ? 41.347 -32.105 46.752 1.00 55.73 131 A 1 +ATOM 1017 C C . PRO A 1 131 ? 41.837 -33.545 46.834 1.00 56.97 131 A 1 +ATOM 1018 O O . PRO A 1 131 ? 41.286 -34.341 47.599 1.00 55.17 131 A 1 +ATOM 1019 C CB . PRO A 1 131 ? 41.415 -31.342 48.081 1.00 53.75 131 A 1 +ATOM 1020 C CG . PRO A 1 131 ? 40.016 -31.517 48.671 1.00 52.94 131 A 1 +ATOM 1021 C CD . PRO A 1 131 ? 39.112 -31.614 47.444 1.00 56.77 131 A 1 +ATOM 1022 N N . THR A 1 132 ? 42.767 -33.885 45.953 1.00 49.70 132 A 1 +ATOM 1023 C CA . THR A 1 132 ? 43.442 -35.166 46.053 1.00 55.21 132 A 1 +ATOM 1024 C C . THR A 1 132 ? 44.022 -35.213 47.450 1.00 55.03 132 A 1 +ATOM 1025 O O . THR A 1 132 ? 44.859 -34.385 47.788 1.00 52.42 132 A 1 +ATOM 1026 C CB . THR A 1 132 ? 44.559 -35.318 45.011 1.00 52.38 132 A 1 +ATOM 1027 O OG1 . THR A 1 132 ? 45.178 -34.076 44.751 1.00 46.81 132 A 1 +ATOM 1028 C CG2 . THR A 1 132 ? 44.016 -35.830 43.676 1.00 46.90 132 A 1 +ATOM 1029 N N . SER A 1 133 ? 43.486 -36.127 48.268 1.00 48.22 133 A 1 +ATOM 1030 C CA . SER A 1 133 ? 44.064 -36.393 49.577 1.00 54.10 133 A 1 +ATOM 1031 C C . SER A 1 133 ? 45.509 -36.786 49.313 1.00 54.92 133 A 1 +ATOM 1032 O O . SER A 1 133 ? 45.758 -37.881 48.804 1.00 52.98 133 A 1 +ATOM 1033 C CB . SER A 1 133 ? 43.304 -37.517 50.291 1.00 51.97 133 A 1 +ATOM 1034 O OG . SER A 1 133 ? 43.185 -38.649 49.456 1.00 46.34 133 A 1 +ATOM 1035 N N . GLU A 1 134 ? 46.428 -35.846 49.567 1.00 47.60 134 A 1 +ATOM 1036 C CA . GLU A 1 134 ? 47.823 -36.215 49.705 1.00 54.76 134 A 1 +ATOM 1037 C C . GLU A 1 134 ? 47.860 -37.286 50.788 1.00 54.28 134 A 1 +ATOM 1038 O O . GLU A 1 134 ? 47.643 -37.007 51.965 1.00 53.16 134 A 1 +ATOM 1039 C CB . GLU A 1 134 ? 48.709 -35.019 50.065 1.00 53.54 134 A 1 +ATOM 1040 C CG . GLU A 1 134 ? 49.042 -34.150 48.837 1.00 49.89 134 A 1 +ATOM 1041 C CD . GLU A 1 134 ? 49.975 -32.979 49.151 1.00 47.34 134 A 1 +ATOM 1042 O OE1 . GLU A 1 134 ? 50.688 -32.540 48.209 1.00 42.03 134 A 1 +ATOM 1043 O OE2 . GLU A 1 134 ? 49.959 -32.502 50.296 1.00 46.04 134 A 1 +ATOM 1044 N N . ASN A 1 135 ? 48.039 -38.540 50.356 1.00 50.87 135 A 1 +ATOM 1045 C CA . ASN A 1 135 ? 48.442 -39.595 51.260 1.00 54.83 135 A 1 +ATOM 1046 C C . ASN A 1 135 ? 49.814 -39.162 51.786 1.00 51.61 135 A 1 +ATOM 1047 O O . ASN A 1 135 ? 50.839 -39.387 51.144 1.00 51.35 135 A 1 +ATOM 1048 C CB . ASN A 1 135 ? 48.497 -40.950 50.525 1.00 54.12 135 A 1 +ATOM 1049 C CG . ASN A 1 135 ? 47.200 -41.744 50.603 1.00 48.38 135 A 1 +ATOM 1050 O OD1 . ASN A 1 135 ? 46.401 -41.618 51.506 1.00 46.51 135 A 1 +ATOM 1051 N ND2 . ASN A 1 135 ? 46.969 -42.638 49.665 1.00 46.35 135 A 1 +ATOM 1052 N N . LEU A 1 136 ? 49.785 -38.488 52.944 1.00 53.12 136 A 1 +ATOM 1053 C CA . LEU A 1 136 ? 50.933 -38.373 53.815 1.00 56.91 136 A 1 +ATOM 1054 C C . LEU A 1 136 ? 51.329 -39.799 54.190 1.00 54.61 136 A 1 +ATOM 1055 O O . LEU A 1 136 ? 50.878 -40.345 55.192 1.00 52.75 136 A 1 +ATOM 1056 C CB . LEU A 1 136 ? 50.573 -37.513 55.042 1.00 55.60 136 A 1 +ATOM 1057 C CG . LEU A 1 136 ? 50.579 -35.999 54.765 1.00 51.44 136 A 1 +ATOM 1058 C CD1 . LEU A 1 136 ? 49.864 -35.257 55.897 1.00 49.12 136 A 1 +ATOM 1059 C CD2 . LEU A 1 136 ? 52.000 -35.454 54.665 1.00 52.25 136 A 1 +ATOM 1060 N N . TYR A 1 137 ? 52.113 -40.437 53.308 1.00 55.82 137 A 1 +ATOM 1061 C CA . TYR A 1 137 ? 52.937 -41.554 53.694 1.00 56.27 137 A 1 +ATOM 1062 C C . TYR A 1 137 ? 53.921 -40.996 54.735 1.00 53.15 137 A 1 +ATOM 1063 O O . TYR A 1 137 ? 54.970 -40.458 54.387 1.00 51.11 137 A 1 +ATOM 1064 C CB . TYR A 1 137 ? 53.641 -42.172 52.478 1.00 54.51 137 A 1 +ATOM 1065 C CG . TYR A 1 137 ? 52.843 -43.272 51.805 1.00 51.53 137 A 1 +ATOM 1066 C CD1 . TYR A 1 137 ? 53.015 -44.608 52.217 1.00 49.06 137 A 1 +ATOM 1067 C CD2 . TYR A 1 137 ? 51.944 -42.975 50.771 1.00 46.67 137 A 1 +ATOM 1068 C CE1 . TYR A 1 137 ? 52.293 -45.644 51.594 1.00 42.64 137 A 1 +ATOM 1069 C CE2 . TYR A 1 137 ? 51.213 -44.002 50.154 1.00 42.89 137 A 1 +ATOM 1070 C CZ . TYR A 1 137 ? 51.393 -45.329 50.563 1.00 46.11 137 A 1 +ATOM 1071 O OH . TYR A 1 137 ? 50.682 -46.330 49.954 1.00 42.29 137 A 1 +ATOM 1072 N N . PHE A 1 138 ? 53.496 -41.067 55.987 1.00 53.05 138 A 1 +ATOM 1073 C CA . PHE A 1 138 ? 54.431 -41.086 57.096 1.00 54.92 138 A 1 +ATOM 1074 C C . PHE A 1 138 ? 55.285 -42.347 56.922 1.00 52.66 138 A 1 +ATOM 1075 O O . PHE A 1 138 ? 54.915 -43.436 57.364 1.00 50.70 138 A 1 +ATOM 1076 C CB . PHE A 1 138 ? 53.677 -41.075 58.432 1.00 52.90 138 A 1 +ATOM 1077 C CG . PHE A 1 138 ? 53.168 -39.713 58.860 1.00 50.72 138 A 1 +ATOM 1078 C CD1 . PHE A 1 138 ? 53.980 -38.875 59.640 1.00 47.93 138 A 1 +ATOM 1079 C CD2 . PHE A 1 138 ? 51.878 -39.288 58.512 1.00 47.42 138 A 1 +ATOM 1080 C CE1 . PHE A 1 138 ? 53.512 -37.626 60.069 1.00 43.11 138 A 1 +ATOM 1081 C CE2 . PHE A 1 138 ? 51.406 -38.037 58.928 1.00 42.60 138 A 1 +ATOM 1082 C CZ . PHE A 1 138 ? 52.225 -37.205 59.708 1.00 46.50 138 A 1 +ATOM 1083 N N . GLN A 1 139 ? 56.384 -42.223 56.195 1.00 46.32 139 A 1 +ATOM 1084 C CA . GLN A 1 139 ? 57.588 -42.976 56.509 1.00 50.53 139 A 1 +ATOM 1085 C C . GLN A 1 139 ? 58.342 -42.259 57.632 1.00 44.21 139 A 1 +ATOM 1086 O O . GLN A 1 139 ? 58.360 -41.017 57.630 1.00 41.81 139 A 1 +ATOM 1087 C CB . GLN A 1 139 ? 58.501 -43.152 55.284 1.00 49.53 139 A 1 +ATOM 1088 C CG . GLN A 1 139 ? 58.093 -44.388 54.483 1.00 48.05 139 A 1 +ATOM 1089 C CD . GLN A 1 139 ? 59.155 -44.779 53.451 1.00 44.21 139 A 1 +ATOM 1090 O OE1 . GLN A 1 139 ? 59.983 -44.023 52.984 1.00 42.42 139 A 1 +ATOM 1091 N NE2 . GLN A 1 139 ? 59.184 -46.031 53.044 1.00 43.12 139 A 1 +ATOM 1092 O OXT . GLN A 1 139 ? 58.909 -43.015 58.440 1.00 45.74 139 A 1 +ATOM 1093 N N . GLN B 2 1 ? -21.813 -1.292 -2.121 1.00 86.10 1 B 1 +ATOM 1094 C CA . GLN B 2 1 ? -20.930 -0.491 -2.995 1.00 91.59 1 B 1 +ATOM 1095 C C . GLN B 2 1 ? -19.831 0.130 -2.142 1.00 93.90 1 B 1 +ATOM 1096 O O . GLN B 2 1 ? -20.130 0.552 -1.027 1.00 90.84 1 B 1 +ATOM 1097 C CB . GLN B 2 1 ? -21.755 0.573 -3.718 1.00 83.69 1 B 1 +ATOM 1098 C CG . GLN B 2 1 ? -20.940 1.374 -4.757 1.00 70.41 1 B 1 +ATOM 1099 C CD . GLN B 2 1 ? -21.817 2.405 -5.490 1.00 62.82 1 B 1 +ATOM 1100 O OE1 . GLN B 2 1 ? -22.971 2.591 -5.157 1.00 55.58 1 B 1 +ATOM 1101 N NE2 . GLN B 2 1 ? -21.302 3.086 -6.468 1.00 52.18 1 B 1 +ATOM 1102 N N . VAL B 2 2 ? -18.607 0.170 -2.627 1.00 95.23 2 B 1 +ATOM 1103 C CA . VAL B 2 2 ? -17.487 0.815 -1.922 1.00 95.96 2 B 1 +ATOM 1104 C C . VAL B 2 2 ? -17.702 2.322 -1.922 1.00 96.54 2 B 1 +ATOM 1105 O O . VAL B 2 2 ? -17.999 2.895 -2.965 1.00 95.30 2 B 1 +ATOM 1106 C CB . VAL B 2 2 ? -16.138 0.472 -2.570 1.00 94.76 2 B 1 +ATOM 1107 C CG1 . VAL B 2 2 ? -14.983 1.196 -1.887 1.00 92.22 2 B 1 +ATOM 1108 C CG2 . VAL B 2 2 ? -15.883 -1.045 -2.523 1.00 92.55 2 B 1 +ATOM 1109 N N . GLN B 2 3 ? -17.536 2.956 -0.765 1.00 97.07 3 B 1 +ATOM 1110 C CA . GLN B 2 3 ? -17.584 4.403 -0.621 1.00 96.98 3 B 1 +ATOM 1111 C C . GLN B 2 3 ? -16.534 4.865 0.384 1.00 97.67 3 B 1 +ATOM 1112 O O . GLN B 2 3 ? -16.336 4.246 1.431 1.00 96.90 3 B 1 +ATOM 1113 C CB . GLN B 2 3 ? -18.976 4.862 -0.170 1.00 95.15 3 B 1 +ATOM 1114 C CG . GLN B 2 3 ? -20.060 4.615 -1.237 1.00 87.90 3 B 1 +ATOM 1115 C CD . GLN B 2 3 ? -21.427 5.168 -0.845 1.00 84.09 3 B 1 +ATOM 1116 O OE1 . GLN B 2 3 ? -21.681 5.565 0.277 1.00 75.36 3 B 1 +ATOM 1117 N NE2 . GLN B 2 3 ? -22.364 5.203 -1.757 1.00 70.98 3 B 1 +ATOM 1118 N N . LEU B 2 4 ? -15.873 5.978 0.064 1.00 98.06 4 B 1 +ATOM 1119 C CA . LEU B 2 4 ? -15.003 6.740 0.961 1.00 98.23 4 B 1 +ATOM 1120 C C . LEU B 2 4 ? -15.620 8.135 1.083 1.00 98.22 4 B 1 +ATOM 1121 O O . LEU B 2 4 ? -15.605 8.896 0.116 1.00 97.64 4 B 1 +ATOM 1122 C CB . LEU B 2 4 ? -13.577 6.788 0.405 1.00 98.15 4 B 1 +ATOM 1123 C CG . LEU B 2 4 ? -12.883 5.427 0.230 1.00 97.37 4 B 1 +ATOM 1124 C CD1 . LEU B 2 4 ? -11.463 5.628 -0.303 1.00 96.65 4 B 1 +ATOM 1125 C CD2 . LEU B 2 4 ? -12.782 4.643 1.538 1.00 96.18 4 B 1 +ATOM 1126 N N . VAL B 2 5 ? -16.189 8.446 2.234 1.00 98.35 5 B 1 +ATOM 1127 C CA . VAL B 2 5 ? -16.856 9.734 2.481 1.00 98.35 5 B 1 +ATOM 1128 C C . VAL B 2 5 ? -16.001 10.559 3.432 1.00 98.48 5 B 1 +ATOM 1129 O O . VAL B 2 5 ? -15.809 10.178 4.586 1.00 97.90 5 B 1 +ATOM 1130 C CB . VAL B 2 5 ? -18.289 9.550 3.012 1.00 97.97 5 B 1 +ATOM 1131 C CG1 . VAL B 2 5 ? -18.967 10.901 3.232 1.00 95.96 5 B 1 +ATOM 1132 C CG2 . VAL B 2 5 ? -19.139 8.740 2.026 1.00 96.17 5 B 1 +ATOM 1133 N N . GLN B 2 6 ? -15.487 11.677 2.946 1.00 98.49 6 B 1 +ATOM 1134 C CA . GLN B 2 6 ? -14.668 12.594 3.732 1.00 98.43 6 B 1 +ATOM 1135 C C . GLN B 2 6 ? -15.505 13.646 4.464 1.00 98.43 6 B 1 +ATOM 1136 O O . GLN B 2 6 ? -16.636 13.927 4.079 1.00 97.88 6 B 1 +ATOM 1137 C CB . GLN B 2 6 ? -13.603 13.236 2.839 1.00 98.07 6 B 1 +ATOM 1138 C CG . GLN B 2 6 ? -12.585 12.210 2.340 1.00 97.15 6 B 1 +ATOM 1139 C CD . GLN B 2 6 ? -11.459 12.845 1.535 1.00 98.16 6 B 1 +ATOM 1140 O OE1 . GLN B 2 6 ? -11.164 12.433 0.431 1.00 94.20 6 B 1 +ATOM 1141 N NE2 . GLN B 2 6 ? -10.787 13.843 2.060 1.00 93.63 6 B 1 +ATOM 1142 N N . SER B 2 7 ? -14.925 14.231 5.508 1.00 97.93 7 B 1 +ATOM 1143 C CA . SER B 2 7 ? -15.500 15.373 6.216 1.00 97.88 7 B 1 +ATOM 1144 C C . SER B 2 7 ? -15.619 16.610 5.312 1.00 97.75 7 B 1 +ATOM 1145 O O . SER B 2 7 ? -14.995 16.689 4.255 1.00 96.75 7 B 1 +ATOM 1146 C CB . SER B 2 7 ? -14.704 15.680 7.488 1.00 97.29 7 B 1 +ATOM 1147 O OG . SER B 2 7 ? -13.329 15.832 7.213 1.00 96.52 7 B 1 +ATOM 1148 N N . GLY B 2 8 ? -16.434 17.564 5.745 1.00 96.21 8 B 1 +ATOM 1149 C CA . GLY B 2 8 ? -16.713 18.782 4.992 1.00 96.29 8 B 1 +ATOM 1150 C C . GLY B 2 8 ? -15.548 19.782 4.932 1.00 96.79 8 B 1 +ATOM 1151 O O . GLY B 2 8 ? -14.491 19.576 5.529 1.00 95.43 8 B 1 +ATOM 1152 N N . VAL B 2 9 ? -15.781 20.883 4.223 1.00 96.26 9 B 1 +ATOM 1153 C CA . VAL B 2 9 ? -14.825 21.974 4.030 1.00 96.34 9 B 1 +ATOM 1154 C C . VAL B 2 9 ? -14.362 22.557 5.366 1.00 96.59 9 B 1 +ATOM 1155 O O . VAL B 2 9 ? -15.158 22.744 6.281 1.00 94.44 9 B 1 +ATOM 1156 C CB . VAL B 2 9 ? -15.443 23.085 3.152 1.00 94.16 9 B 1 +ATOM 1157 C CG1 . VAL B 2 9 ? -14.530 24.299 2.979 1.00 80.81 9 B 1 +ATOM 1158 C CG2 . VAL B 2 9 ? -15.768 22.555 1.752 1.00 82.02 9 B 1 +ATOM 1159 N N . GLU B 2 10 ? -13.064 22.881 5.449 1.00 96.96 10 B 1 +ATOM 1160 C CA . GLU B 2 10 ? -12.425 23.469 6.622 1.00 96.83 10 B 1 +ATOM 1161 C C . GLU B 2 10 ? -11.758 24.796 6.248 1.00 97.31 10 B 1 +ATOM 1162 O O . GLU B 2 10 ? -11.034 24.895 5.260 1.00 96.24 10 B 1 +ATOM 1163 C CB . GLU B 2 10 ? -11.394 22.482 7.186 1.00 95.51 10 B 1 +ATOM 1164 C CG . GLU B 2 10 ? -12.012 21.235 7.846 1.00 91.27 10 B 1 +ATOM 1165 C CD . GLU B 2 10 ? -12.474 21.450 9.296 1.00 92.61 10 B 1 +ATOM 1166 O OE1 . GLU B 2 10 ? -12.846 20.455 9.947 1.00 83.87 10 B 1 +ATOM 1167 O OE2 . GLU B 2 10 ? -12.330 22.574 9.836 1.00 86.43 10 B 1 +ATOM 1168 N N . VAL B 2 11 ? -11.968 25.812 7.086 1.00 97.55 11 B 1 +ATOM 1169 C CA . VAL B 2 11 ? -11.247 27.087 7.013 1.00 97.62 11 B 1 +ATOM 1170 C C . VAL B 2 11 ? -10.488 27.271 8.322 1.00 97.69 11 B 1 +ATOM 1171 O O . VAL B 2 11 ? -11.074 27.201 9.401 1.00 96.41 11 B 1 +ATOM 1172 C CB . VAL B 2 11 ? -12.168 28.281 6.711 1.00 96.84 11 B 1 +ATOM 1173 C CG1 . VAL B 2 11 ? -11.347 29.567 6.550 1.00 94.03 11 B 1 +ATOM 1174 C CG2 . VAL B 2 11 ? -12.971 28.061 5.427 1.00 94.71 11 B 1 +ATOM 1175 N N . LYS B 2 12 ? -9.163 27.463 8.241 1.00 97.90 12 B 1 +ATOM 1176 C CA . LYS B 2 12 ? -8.265 27.550 9.392 1.00 97.99 12 B 1 +ATOM 1177 C C . LYS B 2 12 ? -7.356 28.767 9.285 1.00 98.05 12 B 1 +ATOM 1178 O O . LYS B 2 12 ? -7.074 29.261 8.202 1.00 97.38 12 B 1 +ATOM 1179 C CB . LYS B 2 12 ? -7.438 26.267 9.522 1.00 97.42 12 B 1 +ATOM 1180 C CG . LYS B 2 12 ? -8.251 24.979 9.766 1.00 96.11 12 B 1 +ATOM 1181 C CD . LYS B 2 12 ? -9.022 24.977 11.095 1.00 94.23 12 B 1 +ATOM 1182 C CE . LYS B 2 12 ? -9.716 23.616 11.188 1.00 91.50 12 B 1 +ATOM 1183 N NZ . LYS B 2 12 ? -10.806 23.554 12.175 1.00 87.33 12 B 1 +ATOM 1184 N N . LYS B 2 13 ? -6.867 29.217 10.447 1.00 97.94 13 B 1 +ATOM 1185 C CA . LYS B 2 13 ? -5.835 30.248 10.528 1.00 97.98 13 B 1 +ATOM 1186 C C . LYS B 2 13 ? -4.442 29.630 10.445 1.00 98.18 13 B 1 +ATOM 1187 O O . LYS B 2 13 ? -4.281 28.473 10.847 1.00 97.59 13 B 1 +ATOM 1188 C CB . LYS B 2 13 ? -5.999 31.077 11.811 1.00 97.31 13 B 1 +ATOM 1189 C CG . LYS B 2 13 ? -7.307 31.875 11.805 1.00 92.83 13 B 1 +ATOM 1190 C CD . LYS B 2 13 ? -7.359 32.855 12.979 1.00 84.40 13 B 1 +ATOM 1191 C CE . LYS B 2 13 ? -8.617 33.712 12.875 1.00 76.10 13 B 1 +ATOM 1192 N NZ . LYS B 2 13 ? -8.575 34.864 13.804 1.00 65.29 13 B 1 +ATOM 1193 N N . PRO B 2 14 ? -3.419 30.385 9.989 1.00 97.97 14 B 1 +ATOM 1194 C CA . PRO B 2 14 ? -2.027 29.969 10.102 1.00 97.88 14 B 1 +ATOM 1195 C C . PRO B 2 14 ? -1.661 29.545 11.529 1.00 97.73 14 B 1 +ATOM 1196 O O . PRO B 2 14 ? -2.132 30.137 12.500 1.00 96.46 14 B 1 +ATOM 1197 C CB . PRO B 2 14 ? -1.198 31.169 9.636 1.00 97.04 14 B 1 +ATOM 1198 C CG . PRO B 2 14 ? -2.153 31.922 8.712 1.00 94.90 14 B 1 +ATOM 1199 C CD . PRO B 2 14 ? -3.513 31.692 9.357 1.00 97.33 14 B 1 +ATOM 1200 N N . GLY B 2 15 ? -0.857 28.494 11.667 1.00 97.74 15 B 1 +ATOM 1201 C CA . GLY B 2 15 ? -0.465 27.893 12.946 1.00 97.59 15 B 1 +ATOM 1202 C C . GLY B 2 15 ? -1.486 26.925 13.554 1.00 97.63 15 B 1 +ATOM 1203 O O . GLY B 2 15 ? -1.119 26.120 14.410 1.00 96.32 15 B 1 +ATOM 1204 N N . ALA B 2 16 ? -2.739 26.935 13.112 1.00 97.73 16 B 1 +ATOM 1205 C CA . ALA B 2 16 ? -3.761 26.008 13.585 1.00 97.59 16 B 1 +ATOM 1206 C C . ALA B 2 16 ? -3.499 24.561 13.106 1.00 97.78 16 B 1 +ATOM 1207 O O . ALA B 2 16 ? -2.622 24.294 12.286 1.00 97.00 16 B 1 +ATOM 1208 C CB . ALA B 2 16 ? -5.140 26.519 13.154 1.00 96.56 16 B 1 +ATOM 1209 N N . SER B 2 17 ? -4.305 23.633 13.627 1.00 97.83 17 B 1 +ATOM 1210 C CA . SER B 2 17 ? -4.363 22.251 13.141 1.00 97.72 17 B 1 +ATOM 1211 C C . SER B 2 17 ? -5.700 21.981 12.453 1.00 97.90 17 B 1 +ATOM 1212 O O . SER B 2 17 ? -6.726 22.546 12.819 1.00 97.09 17 B 1 +ATOM 1213 C CB . SER B 2 17 ? -4.150 21.248 14.281 1.00 96.59 17 B 1 +ATOM 1214 O OG . SER B 2 17 ? -2.889 21.447 14.895 1.00 83.20 17 B 1 +ATOM 1215 N N . VAL B 2 18 ? -5.698 21.066 11.491 1.00 98.13 18 B 1 +ATOM 1216 C CA . VAL B 2 18 ? -6.914 20.524 10.876 1.00 98.10 18 B 1 +ATOM 1217 C C . VAL B 2 18 ? -6.911 19.011 11.006 1.00 98.35 18 B 1 +ATOM 1218 O O . VAL B 2 18 ? -5.864 18.373 10.869 1.00 98.05 18 B 1 +ATOM 1219 C CB . VAL B 2 18 ? -7.055 21.000 9.423 1.00 97.60 18 B 1 +ATOM 1220 C CG1 . VAL B 2 18 ? -5.990 20.431 8.475 1.00 95.70 18 B 1 +ATOM 1221 C CG2 . VAL B 2 18 ? -8.441 20.664 8.869 1.00 95.32 18 B 1 +ATOM 1222 N N . LYS B 2 19 ? -8.077 18.414 11.278 1.00 98.19 19 B 1 +ATOM 1223 C CA . LYS B 2 19 ? -8.269 16.964 11.282 1.00 98.20 19 B 1 +ATOM 1224 C C . LYS B 2 19 ? -9.355 16.606 10.283 1.00 98.23 19 B 1 +ATOM 1225 O O . LYS B 2 19 ? -10.513 16.946 10.479 1.00 97.58 19 B 1 +ATOM 1226 C CB . LYS B 2 19 ? -8.557 16.481 12.711 1.00 97.86 19 B 1 +ATOM 1227 C CG . LYS B 2 19 ? -8.524 14.948 12.801 1.00 96.42 19 B 1 +ATOM 1228 C CD . LYS B 2 19 ? -8.708 14.482 14.258 1.00 94.67 19 B 1 +ATOM 1229 C CE . LYS B 2 19 ? -8.590 12.957 14.335 1.00 90.04 19 B 1 +ATOM 1230 N NZ . LYS B 2 19 ? -8.723 12.446 15.724 1.00 84.08 19 B 1 +ATOM 1231 N N . VAL B 2 20 ? -8.965 15.904 9.219 1.00 98.41 20 B 1 +ATOM 1232 C CA . VAL B 2 20 ? -9.866 15.429 8.165 1.00 98.48 20 B 1 +ATOM 1233 C C . VAL B 2 20 ? -10.203 13.973 8.431 1.00 98.46 20 B 1 +ATOM 1234 O O . VAL B 2 20 ? -9.321 13.179 8.757 1.00 98.06 20 B 1 +ATOM 1235 C CB . VAL B 2 20 ? -9.238 15.625 6.775 1.00 98.02 20 B 1 +ATOM 1236 C CG1 . VAL B 2 20 ? -10.184 15.180 5.661 1.00 96.12 20 B 1 +ATOM 1237 C CG2 . VAL B 2 20 ? -8.884 17.102 6.531 1.00 96.47 20 B 1 +ATOM 1238 N N . SER B 2 21 ? -11.470 13.596 8.301 1.00 98.53 21 B 1 +ATOM 1239 C CA . SER B 2 21 ? -11.925 12.216 8.408 1.00 98.42 21 B 1 +ATOM 1240 C C . SER B 2 21 ? -12.275 11.612 7.053 1.00 98.58 21 B 1 +ATOM 1241 O O . SER B 2 21 ? -12.687 12.317 6.134 1.00 98.18 21 B 1 +ATOM 1242 C CB . SER B 2 21 ? -13.085 12.082 9.403 1.00 97.94 21 B 1 +ATOM 1243 O OG . SER B 2 21 ? -14.245 12.731 8.929 1.00 93.88 21 B 1 +ATOM 1244 N N . CYS B 2 22 ? -12.132 10.287 6.939 1.00 98.44 22 B 1 +ATOM 1245 C CA . CYS B 2 22 ? -12.500 9.500 5.769 1.00 98.49 22 B 1 +ATOM 1246 C C . CYS B 2 22 ? -13.213 8.231 6.240 1.00 98.52 22 B 1 +ATOM 1247 O O . CYS B 2 22 ? -12.560 7.290 6.700 1.00 97.97 22 B 1 +ATOM 1248 C CB . CYS B 2 22 ? -11.226 9.194 4.972 1.00 98.16 22 B 1 +ATOM 1249 S SG . CYS B 2 22 ? -11.493 8.092 3.560 1.00 97.89 22 B 1 +ATOM 1250 N N . LYS B 2 23 ? -14.541 8.203 6.148 1.00 98.46 23 B 1 +ATOM 1251 C CA . LYS B 2 23 ? -15.358 7.055 6.528 1.00 98.40 23 B 1 +ATOM 1252 C C . LYS B 2 23 ? -15.447 6.072 5.372 1.00 98.45 23 B 1 +ATOM 1253 O O . LYS B 2 23 ? -15.974 6.401 4.309 1.00 97.90 23 B 1 +ATOM 1254 C CB . LYS B 2 23 ? -16.727 7.518 7.026 1.00 98.01 23 B 1 +ATOM 1255 C CG . LYS B 2 23 ? -17.558 6.324 7.528 1.00 92.25 23 B 1 +ATOM 1256 C CD . LYS B 2 23 ? -18.840 6.784 8.236 1.00 83.65 23 B 1 +ATOM 1257 C CE . LYS B 2 23 ? -19.556 5.560 8.791 1.00 74.31 23 B 1 +ATOM 1258 N NZ . LYS B 2 23 ? -20.669 5.930 9.707 1.00 63.38 23 B 1 +ATOM 1259 N N . ALA B 2 24 ? -14.963 4.855 5.601 1.00 98.23 24 B 1 +ATOM 1260 C CA . ALA B 2 24 ? -14.973 3.774 4.641 1.00 98.01 24 B 1 +ATOM 1261 C C . ALA B 2 24 ? -16.222 2.892 4.815 1.00 98.07 24 B 1 +ATOM 1262 O O . ALA B 2 24 ? -16.628 2.568 5.930 1.00 97.31 24 B 1 +ATOM 1263 C CB . ALA B 2 24 ? -13.679 2.982 4.819 1.00 97.49 24 B 1 +ATOM 1264 N N . SER B 2 25 ? -16.825 2.464 3.707 1.00 97.84 25 B 1 +ATOM 1265 C CA . SER B 2 25 ? -17.942 1.528 3.724 1.00 97.78 25 B 1 +ATOM 1266 C C . SER B 2 25 ? -17.976 0.634 2.483 1.00 97.66 25 B 1 +ATOM 1267 O O . SER B 2 25 ? -17.342 0.916 1.470 1.00 96.80 25 B 1 +ATOM 1268 C CB . SER B 2 25 ? -19.273 2.280 3.899 1.00 96.77 25 B 1 +ATOM 1269 O OG . SER B 2 25 ? -19.504 3.164 2.821 1.00 91.16 25 B 1 +ATOM 1270 N N . GLY B 2 26 ? -18.729 -0.481 2.569 1.00 97.52 26 B 1 +ATOM 1271 C CA . GLY B 2 26 ? -18.908 -1.411 1.456 1.00 97.48 26 B 1 +ATOM 1272 C C . GLY B 2 26 ? -17.737 -2.367 1.195 1.00 97.46 26 B 1 +ATOM 1273 O O . GLY B 2 26 ? -17.742 -3.044 0.167 1.00 96.07 26 B 1 +ATOM 1274 N N . TYR B 2 27 ? -16.754 -2.434 2.089 1.00 96.33 27 B 1 +ATOM 1275 C CA . TYR B 2 27 ? -15.645 -3.389 2.051 1.00 96.14 27 B 1 +ATOM 1276 C C . TYR B 2 27 ? -15.102 -3.659 3.465 1.00 96.01 27 B 1 +ATOM 1277 O O . TYR B 2 27 ? -15.434 -2.950 4.408 1.00 95.13 27 B 1 +ATOM 1278 C CB . TYR B 2 27 ? -14.545 -2.862 1.127 1.00 95.96 27 B 1 +ATOM 1279 C CG . TYR B 2 27 ? -13.729 -1.705 1.677 1.00 96.54 27 B 1 +ATOM 1280 C CD1 . TYR B 2 27 ? -14.193 -0.375 1.565 1.00 96.32 27 B 1 +ATOM 1281 C CD2 . TYR B 2 27 ? -12.491 -1.951 2.276 1.00 96.41 27 B 1 +ATOM 1282 C CE1 . TYR B 2 27 ? -13.424 0.691 2.043 1.00 95.87 27 B 1 +ATOM 1283 C CE2 . TYR B 2 27 ? -11.707 -0.889 2.762 1.00 96.02 27 B 1 +ATOM 1284 C CZ . TYR B 2 27 ? -12.168 0.431 2.639 1.00 96.30 27 B 1 +ATOM 1285 O OH . TYR B 2 27 ? -11.390 1.463 3.091 1.00 95.76 27 B 1 +ATOM 1286 N N . THR B 2 28 ? -14.252 -4.686 3.610 1.00 95.20 28 B 1 +ATOM 1287 C CA . THR B 2 28 ? -13.555 -4.988 4.871 1.00 94.38 28 B 1 +ATOM 1288 C C . THR B 2 28 ? -12.425 -3.971 5.080 1.00 94.68 28 B 1 +ATOM 1289 O O . THR B 2 28 ? -11.417 -4.027 4.384 1.00 93.93 28 B 1 +ATOM 1290 C CB . THR B 2 28 ? -12.989 -6.408 4.858 1.00 92.46 28 B 1 +ATOM 1291 O OG1 . THR B 2 28 ? -14.011 -7.329 4.536 1.00 88.44 28 B 1 +ATOM 1292 C CG2 . THR B 2 28 ? -12.431 -6.816 6.218 1.00 88.11 28 B 1 +ATOM 1293 N N . PHE B 2 29 ? -12.587 -3.074 6.037 1.00 94.79 29 B 1 +ATOM 1294 C CA . PHE B 2 29 ? -11.692 -1.924 6.261 1.00 95.39 29 B 1 +ATOM 1295 C C . PHE B 2 29 ? -10.208 -2.305 6.410 1.00 95.01 29 B 1 +ATOM 1296 O O . PHE B 2 29 ? -9.336 -1.640 5.861 1.00 94.16 29 B 1 +ATOM 1297 C CB . PHE B 2 29 ? -12.181 -1.184 7.516 1.00 95.52 29 B 1 +ATOM 1298 C CG . PHE B 2 29 ? -11.427 0.088 7.833 1.00 96.34 29 B 1 +ATOM 1299 C CD1 . PHE B 2 29 ? -10.804 0.248 9.089 1.00 95.98 29 B 1 +ATOM 1300 C CD2 . PHE B 2 29 ? -11.375 1.131 6.896 1.00 96.08 29 B 1 +ATOM 1301 C CE1 . PHE B 2 29 ? -10.152 1.450 9.404 1.00 95.81 29 B 1 +ATOM 1302 C CE2 . PHE B 2 29 ? -10.719 2.336 7.214 1.00 95.86 29 B 1 +ATOM 1303 C CZ . PHE B 2 29 ? -10.111 2.496 8.468 1.00 96.54 29 B 1 +ATOM 1304 N N . THR B 2 30 ? -9.923 -3.419 7.088 1.00 93.66 30 B 1 +ATOM 1305 C CA . THR B 2 30 ? -8.564 -3.913 7.354 1.00 92.22 30 B 1 +ATOM 1306 C C . THR B 2 30 ? -7.884 -4.582 6.150 1.00 92.08 30 B 1 +ATOM 1307 O O . THR B 2 30 ? -6.685 -4.822 6.183 1.00 90.29 30 B 1 +ATOM 1308 C CB . THR B 2 30 ? -8.604 -4.902 8.523 1.00 90.47 30 B 1 +ATOM 1309 O OG1 . THR B 2 30 ? -9.609 -5.869 8.251 1.00 86.28 30 B 1 +ATOM 1310 C CG2 . THR B 2 30 ? -8.973 -4.201 9.833 1.00 85.79 30 B 1 +ATOM 1311 N N . ASN B 2 31 ? -8.611 -4.857 5.063 1.00 92.23 31 B 1 +ATOM 1312 C CA . ASN B 2 31 ? -8.041 -5.453 3.848 1.00 91.67 31 B 1 +ATOM 1313 C C . ASN B 2 31 ? -7.402 -4.425 2.908 1.00 92.52 31 B 1 +ATOM 1314 O O . ASN B 2 31 ? -6.921 -4.778 1.830 1.00 90.86 31 B 1 +ATOM 1315 C CB . ASN B 2 31 ? -9.124 -6.258 3.110 1.00 89.60 31 B 1 +ATOM 1316 C CG . ASN B 2 31 ? -9.474 -7.574 3.781 1.00 87.00 31 B 1 +ATOM 1317 O OD1 . ASN B 2 31 ? -8.973 -7.969 4.806 1.00 80.99 31 B 1 +ATOM 1318 N ND2 . ASN B 2 31 ? -10.375 -8.328 3.185 1.00 80.36 31 B 1 +ATOM 1319 N N . TYR B 2 32 ? -7.423 -3.147 3.275 1.00 93.43 32 B 1 +ATOM 1320 C CA . TYR B 2 32 ? -6.875 -2.075 2.447 1.00 94.81 32 B 1 +ATOM 1321 C C . TYR B 2 32 ? -6.059 -1.113 3.300 1.00 95.57 32 B 1 +ATOM 1322 O O . TYR B 2 32 ? -6.470 -0.729 4.396 1.00 94.77 32 B 1 +ATOM 1323 C CB . TYR B 2 32 ? -8.002 -1.344 1.709 1.00 94.02 32 B 1 +ATOM 1324 C CG . TYR B 2 32 ? -8.694 -2.183 0.646 1.00 92.57 32 B 1 +ATOM 1325 C CD1 . TYR B 2 32 ? -8.341 -2.049 -0.711 1.00 90.73 32 B 1 +ATOM 1326 C CD2 . TYR B 2 32 ? -9.679 -3.119 1.009 1.00 90.99 32 B 1 +ATOM 1327 C CE1 . TYR B 2 32 ? -8.959 -2.826 -1.698 1.00 89.19 32 B 1 +ATOM 1328 C CE2 . TYR B 2 32 ? -10.302 -3.918 0.029 1.00 89.06 32 B 1 +ATOM 1329 C CZ . TYR B 2 32 ? -9.941 -3.768 -1.323 1.00 89.16 32 B 1 +ATOM 1330 O OH . TYR B 2 32 ? -10.536 -4.535 -2.275 1.00 86.16 32 B 1 +ATOM 1331 N N . TYR B 2 33 ? -4.923 -0.674 2.769 1.00 96.57 33 B 1 +ATOM 1332 C CA . TYR B 2 33 ? -4.208 0.453 3.329 1.00 97.02 33 B 1 +ATOM 1333 C C . TYR B 2 33 ? -4.890 1.755 2.923 1.00 97.41 33 B 1 +ATOM 1334 O O . TYR B 2 33 ? -5.411 1.866 1.808 1.00 97.04 33 B 1 +ATOM 1335 C CB . TYR B 2 33 ? -2.747 0.426 2.870 1.00 96.45 33 B 1 +ATOM 1336 C CG . TYR B 2 33 ? -1.992 -0.845 3.193 1.00 95.98 33 B 1 +ATOM 1337 C CD1 . TYR B 2 33 ? -2.222 -1.554 4.388 1.00 94.29 33 B 1 +ATOM 1338 C CD2 . TYR B 2 33 ? -1.017 -1.326 2.290 1.00 94.04 33 B 1 +ATOM 1339 C CE1 . TYR B 2 33 ? -1.499 -2.718 4.686 1.00 92.98 33 B 1 +ATOM 1340 C CE2 . TYR B 2 33 ? -0.293 -2.488 2.587 1.00 92.86 33 B 1 +ATOM 1341 C CZ . TYR B 2 33 ? -0.530 -3.184 3.785 1.00 93.41 33 B 1 +ATOM 1342 O OH . TYR B 2 33 ? 0.185 -4.312 4.079 1.00 91.44 33 B 1 +ATOM 1343 N N . MET B 2 34 ? -4.882 2.733 3.817 1.00 97.74 34 B 1 +ATOM 1344 C CA . MET B 2 34 ? -5.401 4.068 3.526 1.00 98.20 34 B 1 +ATOM 1345 C C . MET B 2 34 ? -4.250 5.054 3.379 1.00 98.37 34 B 1 +ATOM 1346 O O . MET B 2 34 ? -3.392 5.156 4.253 1.00 98.06 34 B 1 +ATOM 1347 C CB . MET B 2 34 ? -6.385 4.501 4.622 1.00 98.15 34 B 1 +ATOM 1348 C CG . MET B 2 34 ? -7.213 5.718 4.183 1.00 94.32 34 B 1 +ATOM 1349 S SD . MET B 2 34 ? -8.406 5.377 2.839 1.00 95.00 34 B 1 +ATOM 1350 C CE . MET B 2 34 ? -9.593 4.328 3.705 1.00 88.56 34 B 1 +ATOM 1351 N N . TYR B 2 35 ? -4.242 5.784 2.279 1.00 98.37 35 B 1 +ATOM 1352 C CA . TYR B 2 35 ? -3.247 6.800 1.981 1.00 98.31 35 B 1 +ATOM 1353 C C . TYR B 2 35 ? -3.908 8.167 1.917 1.00 98.50 35 B 1 +ATOM 1354 O O . TYR B 2 35 ? -5.099 8.289 1.643 1.00 98.30 35 B 1 +ATOM 1355 C CB . TYR B 2 35 ? -2.530 6.477 0.671 1.00 97.96 35 B 1 +ATOM 1356 C CG . TYR B 2 35 ? -1.699 5.205 0.720 1.00 97.11 35 B 1 +ATOM 1357 C CD1 . TYR B 2 35 ? -0.294 5.282 0.862 1.00 94.96 35 B 1 +ATOM 1358 C CD2 . TYR B 2 35 ? -2.317 3.956 0.612 1.00 94.81 35 B 1 +ATOM 1359 C CE1 . TYR B 2 35 ? 0.482 4.120 0.887 1.00 92.87 35 B 1 +ATOM 1360 C CE2 . TYR B 2 35 ? -1.548 2.777 0.645 1.00 92.80 35 B 1 +ATOM 1361 C CZ . TYR B 2 35 ? -0.148 2.866 0.776 1.00 92.89 35 B 1 +ATOM 1362 O OH . TYR B 2 35 ? 0.597 1.721 0.782 1.00 90.22 35 B 1 +ATOM 1363 N N . TRP B 2 36 ? -3.100 9.196 2.150 1.00 98.41 36 B 1 +ATOM 1364 C CA . TRP B 2 36 ? -3.514 10.583 2.033 1.00 98.66 36 B 1 +ATOM 1365 C C . TRP B 2 36 ? -2.679 11.278 0.972 1.00 98.45 36 B 1 +ATOM 1366 O O . TRP B 2 36 ? -1.441 11.186 0.960 1.00 98.06 36 B 1 +ATOM 1367 C CB . TRP B 2 36 ? -3.442 11.251 3.396 1.00 98.65 36 B 1 +ATOM 1368 C CG . TRP B 2 36 ? -4.455 10.722 4.366 1.00 98.67 36 B 1 +ATOM 1369 C CD1 . TRP B 2 36 ? -4.284 9.656 5.187 1.00 98.34 36 B 1 +ATOM 1370 C CD2 . TRP B 2 36 ? -5.821 11.194 4.591 1.00 98.60 36 B 1 +ATOM 1371 N NE1 . TRP B 2 36 ? -5.438 9.446 5.922 1.00 98.17 36 B 1 +ATOM 1372 C CE2 . TRP B 2 36 ? -6.408 10.365 5.596 1.00 98.40 36 B 1 +ATOM 1373 C CE3 . TRP B 2 36 ? -6.603 12.239 4.056 1.00 98.39 36 B 1 +ATOM 1374 C CZ2 . TRP B 2 36 ? -7.722 10.582 6.065 1.00 98.07 36 B 1 +ATOM 1375 C CZ3 . TRP B 2 36 ? -7.908 12.452 4.529 1.00 98.08 36 B 1 +ATOM 1376 C CH2 . TRP B 2 36 ? -8.466 11.635 5.523 1.00 97.87 36 B 1 +ATOM 1377 N N . VAL B 2 37 ? -3.373 11.961 0.072 1.00 98.54 37 B 1 +ATOM 1378 C CA . VAL B 2 37 ? -2.802 12.711 -1.045 1.00 98.67 37 B 1 +ATOM 1379 C C . VAL B 2 37 ? -3.444 14.089 -1.039 1.00 98.65 37 B 1 +ATOM 1380 O O . VAL B 2 37 ? -4.654 14.195 -0.856 1.00 98.23 37 B 1 +ATOM 1381 C CB . VAL B 2 37 ? -3.059 11.994 -2.381 1.00 98.37 37 B 1 +ATOM 1382 C CG1 . VAL B 2 37 ? -2.471 12.763 -3.570 1.00 97.35 37 B 1 +ATOM 1383 C CG2 . VAL B 2 37 ? -2.449 10.582 -2.395 1.00 97.62 37 B 1 +ATOM 1384 N N . ARG B 2 38 ? -2.660 15.133 -1.256 1.00 98.43 38 B 1 +ATOM 1385 C CA . ARG B 2 38 ? -3.213 16.487 -1.389 1.00 98.26 38 B 1 +ATOM 1386 C C . ARG B 2 38 ? -2.986 17.063 -2.776 1.00 98.25 38 B 1 +ATOM 1387 O O . ARG B 2 38 ? -2.094 16.632 -3.498 1.00 97.70 38 B 1 +ATOM 1388 C CB . ARG B 2 38 ? -2.702 17.397 -0.266 1.00 96.95 38 B 1 +ATOM 1389 C CG . ARG B 2 38 ? -1.264 17.881 -0.481 1.00 95.88 38 B 1 +ATOM 1390 C CD . ARG B 2 38 ? -0.884 18.826 0.655 1.00 95.10 38 B 1 +ATOM 1391 N NE . ARG B 2 38 ? 0.406 19.475 0.393 1.00 94.18 38 B 1 +ATOM 1392 C CZ . ARG B 2 38 ? 0.930 20.465 1.089 1.00 94.28 38 B 1 +ATOM 1393 N NH1 . ARG B 2 38 ? 0.353 20.944 2.156 1.00 90.90 38 B 1 +ATOM 1394 N NH2 . ARG B 2 38 ? 2.041 21.008 0.708 1.00 89.82 38 B 1 +ATOM 1395 N N . GLN B 2 39 ? -3.772 18.076 -3.112 1.00 98.04 39 B 1 +ATOM 1396 C CA . GLN B 2 39 ? -3.651 18.815 -4.356 1.00 97.93 39 B 1 +ATOM 1397 C C . GLN B 2 39 ? -3.907 20.300 -4.099 1.00 97.88 39 B 1 +ATOM 1398 O O . GLN B 2 39 ? -5.044 20.695 -3.816 1.00 97.08 39 B 1 +ATOM 1399 C CB . GLN B 2 39 ? -4.620 18.220 -5.372 1.00 97.54 39 B 1 +ATOM 1400 C CG . GLN B 2 39 ? -4.424 18.813 -6.770 1.00 96.80 39 B 1 +ATOM 1401 C CD . GLN B 2 39 ? -5.296 18.111 -7.802 1.00 97.15 39 B 1 +ATOM 1402 O OE1 . GLN B 2 39 ? -6.401 17.659 -7.522 1.00 93.71 39 B 1 +ATOM 1403 N NE2 . GLN B 2 39 ? -4.821 17.974 -9.012 1.00 92.90 39 B 1 +ATOM 1404 N N . ALA B 2 40 ? -2.858 21.096 -4.179 1.00 96.75 40 B 1 +ATOM 1405 C CA . ALA B 2 40 ? -2.999 22.547 -4.115 1.00 96.44 40 B 1 +ATOM 1406 C C . ALA B 2 40 ? -3.738 23.061 -5.368 1.00 96.24 40 B 1 +ATOM 1407 O O . ALA B 2 40 ? -3.685 22.423 -6.422 1.00 94.83 40 B 1 +ATOM 1408 C CB . ALA B 2 40 ? -1.611 23.174 -3.946 1.00 95.60 40 B 1 +ATOM 1409 N N . PRO B 2 41 ? -4.423 24.218 -5.293 1.00 95.37 41 B 1 +ATOM 1410 C CA . PRO B 2 41 ? -5.171 24.754 -6.419 1.00 94.74 41 B 1 +ATOM 1411 C C . PRO B 2 41 ? -4.308 24.898 -7.682 1.00 94.05 41 B 1 +ATOM 1412 O O . PRO B 2 41 ? -3.261 25.530 -7.664 1.00 90.74 41 B 1 +ATOM 1413 C CB . PRO B 2 41 ? -5.712 26.103 -5.945 1.00 93.22 41 B 1 +ATOM 1414 C CG . PRO B 2 41 ? -5.801 25.946 -4.430 1.00 91.54 41 B 1 +ATOM 1415 C CD . PRO B 2 41 ? -4.605 25.053 -4.108 1.00 94.39 41 B 1 +ATOM 1416 N N . GLY B 2 42 ? -4.751 24.288 -8.792 1.00 91.78 42 B 1 +ATOM 1417 C CA . GLY B 2 42 ? -4.036 24.319 -10.068 1.00 90.43 42 B 1 +ATOM 1418 C C . GLY B 2 42 ? -2.714 23.538 -10.108 1.00 91.66 42 B 1 +ATOM 1419 O O . GLY B 2 42 ? -2.003 23.621 -11.109 1.00 88.58 42 B 1 +ATOM 1420 N N . GLN B 2 43 ? -2.385 22.778 -9.052 1.00 92.54 43 B 1 +ATOM 1421 C CA . GLN B 2 43 ? -1.163 21.991 -8.956 1.00 92.43 43 B 1 +ATOM 1422 C C . GLN B 2 43 ? -1.423 20.491 -9.142 1.00 92.78 43 B 1 +ATOM 1423 O O . GLN B 2 43 ? -2.566 20.025 -9.264 1.00 88.20 43 B 1 +ATOM 1424 C CB . GLN B 2 43 ? -0.450 22.295 -7.617 1.00 89.77 43 B 1 +ATOM 1425 C CG . GLN B 2 43 ? -0.071 23.780 -7.445 1.00 85.74 43 B 1 +ATOM 1426 C CD . GLN B 2 43 ? 0.890 24.270 -8.525 1.00 78.80 43 B 1 +ATOM 1427 O OE1 . GLN B 2 43 ? 1.759 23.551 -9.008 1.00 69.45 43 B 1 +ATOM 1428 N NE2 . GLN B 2 43 ? 0.770 25.499 -8.961 1.00 67.11 43 B 1 +ATOM 1429 N N . GLY B 2 44 ? -0.338 19.730 -9.161 1.00 92.61 44 B 1 +ATOM 1430 C CA . GLY B 2 44 ? -0.377 18.276 -9.208 1.00 93.40 44 B 1 +ATOM 1431 C C . GLY B 2 44 ? -0.727 17.629 -7.865 1.00 95.32 44 B 1 +ATOM 1432 O O . GLY B 2 44 ? -1.045 18.287 -6.876 1.00 93.92 44 B 1 +ATOM 1433 N N . LEU B 2 45 ? -0.640 16.292 -7.834 1.00 97.48 45 B 1 +ATOM 1434 C CA . LEU B 2 45 ? -0.928 15.466 -6.667 1.00 97.62 45 B 1 +ATOM 1435 C C . LEU B 2 45 ? 0.345 15.249 -5.843 1.00 97.65 45 B 1 +ATOM 1436 O O . LEU B 2 45 ? 1.407 14.971 -6.391 1.00 96.75 45 B 1 +ATOM 1437 C CB . LEU B 2 45 ? -1.521 14.135 -7.145 1.00 97.43 45 B 1 +ATOM 1438 C CG . LEU B 2 45 ? -2.867 14.267 -7.884 1.00 96.58 45 B 1 +ATOM 1439 C CD1 . LEU B 2 45 ? -3.181 12.975 -8.637 1.00 95.44 45 B 1 +ATOM 1440 C CD2 . LEU B 2 45 ? -4.014 14.555 -6.915 1.00 94.92 45 B 1 +ATOM 1441 N N . GLU B 2 46 ? 0.228 15.316 -4.514 1.00 97.96 46 B 1 +ATOM 1442 C CA . GLU B 2 46 ? 1.326 15.133 -3.576 1.00 97.76 46 B 1 +ATOM 1443 C C . GLU B 2 46 ? 0.949 14.118 -2.496 1.00 97.98 46 B 1 +ATOM 1444 O O . GLU B 2 46 ? 0.020 14.331 -1.711 1.00 97.55 46 B 1 +ATOM 1445 C CB . GLU B 2 46 ? 1.724 16.502 -3.000 1.00 96.75 46 B 1 +ATOM 1446 C CG . GLU B 2 46 ? 2.971 16.418 -2.110 1.00 92.47 46 B 1 +ATOM 1447 C CD . GLU B 2 46 ? 3.407 17.805 -1.588 1.00 92.03 46 B 1 +ATOM 1448 O OE1 . GLU B 2 46 ? 4.611 18.113 -1.618 1.00 86.81 46 B 1 +ATOM 1449 O OE2 . GLU B 2 46 ? 2.560 18.590 -1.109 1.00 88.64 46 B 1 +ATOM 1450 N N . TRP B 2 47 ? 1.690 12.994 -2.441 1.00 97.90 47 B 1 +ATOM 1451 C CA . TRP B 2 47 ? 1.517 11.991 -1.398 1.00 97.84 47 B 1 +ATOM 1452 C C . TRP B 2 47 ? 2.025 12.506 -0.051 1.00 97.85 47 B 1 +ATOM 1453 O O . TRP B 2 47 ? 3.134 13.022 0.057 1.00 97.36 47 B 1 +ATOM 1454 C CB . TRP B 2 47 ? 2.217 10.696 -1.794 1.00 97.46 47 B 1 +ATOM 1455 C CG . TRP B 2 47 ? 2.242 9.657 -0.708 1.00 97.14 47 B 1 +ATOM 1456 C CD1 . TRP B 2 47 ? 1.195 8.909 -0.309 1.00 96.15 47 B 1 +ATOM 1457 C CD2 . TRP B 2 47 ? 3.365 9.277 0.135 1.00 96.83 47 B 1 +ATOM 1458 N NE1 . TRP B 2 47 ? 1.597 8.067 0.725 1.00 95.73 47 B 1 +ATOM 1459 C CE2 . TRP B 2 47 ? 2.924 8.257 1.020 1.00 96.24 47 B 1 +ATOM 1460 C CE3 . TRP B 2 47 ? 4.715 9.684 0.220 1.00 95.83 47 B 1 +ATOM 1461 C CZ2 . TRP B 2 47 ? 3.785 7.643 1.954 1.00 95.05 47 B 1 +ATOM 1462 C CZ3 . TRP B 2 47 ? 5.575 9.078 1.153 1.00 95.07 47 B 1 +ATOM 1463 C CH2 . TRP B 2 47 ? 5.119 8.069 2.005 1.00 94.80 47 B 1 +ATOM 1464 N N . MET B 2 48 ? 1.222 12.336 0.995 1.00 98.00 48 B 1 +ATOM 1465 C CA . MET B 2 48 ? 1.522 12.767 2.363 1.00 98.01 48 B 1 +ATOM 1466 C C . MET B 2 48 ? 1.973 11.605 3.248 1.00 97.89 48 B 1 +ATOM 1467 O O . MET B 2 48 ? 2.916 11.735 4.019 1.00 97.05 48 B 1 +ATOM 1468 C CB . MET B 2 48 ? 0.286 13.430 2.983 1.00 98.03 48 B 1 +ATOM 1469 C CG . MET B 2 48 ? -0.229 14.633 2.189 1.00 97.36 48 B 1 +ATOM 1470 S SD . MET B 2 48 ? -1.682 15.397 2.951 1.00 96.89 48 B 1 +ATOM 1471 C CE . MET B 2 48 ? -0.921 16.170 4.397 1.00 92.77 48 B 1 +ATOM 1472 N N . GLY B 2 49 ? 1.289 10.461 3.159 1.00 97.86 49 B 1 +ATOM 1473 C CA . GLY B 2 49 ? 1.539 9.297 3.993 1.00 97.74 49 B 1 +ATOM 1474 C C . GLY B 2 49 ? 0.497 8.203 3.797 1.00 98.07 49 B 1 +ATOM 1475 O O . GLY B 2 49 ? -0.475 8.368 3.056 1.00 97.79 49 B 1 +ATOM 1476 N N . GLY B 2 50 ? 0.702 7.072 4.489 1.00 97.68 50 B 1 +ATOM 1477 C CA . GLY B 2 50 ? -0.211 5.945 4.484 1.00 97.63 50 B 1 +ATOM 1478 C C . GLY B 2 50 ? -0.269 5.254 5.843 1.00 97.57 50 B 1 +ATOM 1479 O O . GLY B 2 50 ? 0.669 5.336 6.635 1.00 96.75 50 B 1 +ATOM 1480 N N . ILE B 2 51 ? -1.370 4.556 6.100 1.00 97.59 51 B 1 +ATOM 1481 C CA . ILE B 2 51 ? -1.615 3.796 7.322 1.00 97.63 51 B 1 +ATOM 1482 C C . ILE B 2 51 ? -2.175 2.407 6.998 1.00 97.39 51 B 1 +ATOM 1483 O O . ILE B 2 51 ? -3.022 2.255 6.117 1.00 96.83 51 B 1 +ATOM 1484 C CB . ILE B 2 51 ? -2.499 4.597 8.301 1.00 97.85 51 B 1 +ATOM 1485 C CG1 . ILE B 2 51 ? -2.621 3.872 9.654 1.00 97.52 51 B 1 +ATOM 1486 C CG2 . ILE B 2 51 ? -3.889 4.921 7.707 1.00 97.11 51 B 1 +ATOM 1487 C CD1 . ILE B 2 51 ? -3.130 4.766 10.789 1.00 96.71 51 B 1 +ATOM 1488 N N . ASN B 2 52 ? -1.699 1.401 7.734 1.00 96.34 52 B 1 +ATOM 1489 C CA . ASN B 2 52 ? -2.289 0.075 7.788 1.00 95.64 52 B 1 +ATOM 1490 C C . ASN B 2 52 ? -3.330 0.031 8.925 1.00 95.53 52 B 1 +ATOM 1491 O O . ASN B 2 52 ? -2.931 0.091 10.089 1.00 94.78 52 B 1 +ATOM 1492 C CB . ASN B 2 52 ? -1.161 -0.953 7.981 1.00 94.25 52 B 1 +ATOM 1493 C CG . ASN B 2 52 ? -1.687 -2.381 8.070 1.00 92.46 52 B 1 +ATOM 1494 O OD1 . ASN B 2 52 ? -2.875 -2.642 8.061 1.00 89.25 52 B 1 +ATOM 1495 N ND2 . ASN B 2 52 ? -0.807 -3.348 8.168 1.00 87.51 52 B 1 +ATOM 1496 N N . PRO B 2 53 ? -4.631 -0.105 8.635 1.00 94.90 53 B 1 +ATOM 1497 C CA . PRO B 2 53 ? -5.656 -0.157 9.675 1.00 94.43 53 B 1 +ATOM 1498 C C . PRO B 2 53 ? -5.549 -1.365 10.617 1.00 93.21 53 B 1 +ATOM 1499 O O . PRO B 2 53 ? -6.063 -1.302 11.729 1.00 90.84 53 B 1 +ATOM 1500 C CB . PRO B 2 53 ? -6.995 -0.179 8.924 1.00 94.18 53 B 1 +ATOM 1501 C CG . PRO B 2 53 ? -6.664 0.420 7.562 1.00 92.81 53 B 1 +ATOM 1502 C CD . PRO B 2 53 ? -5.250 -0.077 7.315 1.00 94.91 53 B 1 +ATOM 1503 N N . SER B 2 54 ? -4.887 -2.453 10.189 1.00 92.62 54 B 1 +ATOM 1504 C CA . SER B 2 54 ? -4.790 -3.690 10.977 1.00 91.05 54 B 1 +ATOM 1505 C C . SER B 2 54 ? -3.844 -3.575 12.175 1.00 90.49 54 B 1 +ATOM 1506 O O . SER B 2 54 ? -4.073 -4.220 13.190 1.00 86.93 54 B 1 +ATOM 1507 C CB . SER B 2 54 ? -4.305 -4.851 10.105 1.00 89.08 54 B 1 +ATOM 1508 O OG . SER B 2 54 ? -5.195 -5.067 9.025 1.00 76.89 54 B 1 +ATOM 1509 N N . ASN B 2 55 ? -2.775 -2.773 12.061 1.00 90.63 55 B 1 +ATOM 1510 C CA . ASN B 2 55 ? -1.741 -2.663 13.094 1.00 89.86 55 B 1 +ATOM 1511 C C . ASN B 2 55 ? -1.344 -1.211 13.432 1.00 90.63 55 B 1 +ATOM 1512 O O . ASN B 2 55 ? -0.483 -0.991 14.277 1.00 88.83 55 B 1 +ATOM 1513 C CB . ASN B 2 55 ? -0.533 -3.534 12.690 1.00 87.51 55 B 1 +ATOM 1514 C CG . ASN B 2 55 ? 0.197 -3.063 11.437 1.00 87.52 55 B 1 +ATOM 1515 O OD1 . ASN B 2 55 ? 0.072 -1.944 10.982 1.00 82.77 55 B 1 +ATOM 1516 N ND2 . ASN B 2 55 ? 1.001 -3.916 10.850 1.00 83.10 55 B 1 +ATOM 1517 N N . GLY B 2 56 ? -1.938 -0.232 12.775 1.00 92.68 56 B 1 +ATOM 1518 C CA . GLY B 2 56 ? -1.633 1.187 12.969 1.00 93.33 56 B 1 +ATOM 1519 C C . GLY B 2 56 ? -0.288 1.638 12.391 1.00 94.35 56 B 1 +ATOM 1520 O O . GLY B 2 56 ? 0.091 2.803 12.562 1.00 93.57 56 B 1 +ATOM 1521 N N . GLY B 2 57 ? 0.447 0.747 11.709 1.00 93.82 57 B 1 +ATOM 1522 C CA . GLY B 2 57 ? 1.723 1.067 11.082 1.00 94.29 57 B 1 +ATOM 1523 C C . GLY B 2 57 ? 1.575 2.156 10.022 1.00 95.40 57 B 1 +ATOM 1524 O O . GLY B 2 57 ? 0.620 2.141 9.243 1.00 95.21 57 B 1 +ATOM 1525 N N . THR B 2 58 ? 2.528 3.081 9.980 1.00 95.75 58 B 1 +ATOM 1526 C CA . THR B 2 58 ? 2.459 4.257 9.103 1.00 96.18 58 B 1 +ATOM 1527 C C . THR B 2 58 ? 3.737 4.446 8.290 1.00 95.80 58 B 1 +ATOM 1528 O O . THR B 2 58 ? 4.817 4.001 8.675 1.00 95.05 58 B 1 +ATOM 1529 C CB . THR B 2 58 ? 2.158 5.544 9.895 1.00 96.22 58 B 1 +ATOM 1530 O OG1 . THR B 2 58 ? 3.065 5.705 10.960 1.00 93.51 58 B 1 +ATOM 1531 C CG2 . THR B 2 58 ? 0.752 5.555 10.483 1.00 93.09 58 B 1 +ATOM 1532 N N . ASN B 2 59 ? 3.616 5.134 7.170 1.00 96.28 59 B 1 +ATOM 1533 C CA . ASN B 2 59 ? 4.726 5.750 6.457 1.00 96.00 59 B 1 +ATOM 1534 C C . ASN B 2 59 ? 4.354 7.190 6.078 1.00 96.71 59 B 1 +ATOM 1535 O O . ASN B 2 59 ? 3.174 7.534 6.024 1.00 96.27 59 B 1 +ATOM 1536 C CB . ASN B 2 59 ? 5.160 4.873 5.264 1.00 94.86 59 B 1 +ATOM 1537 C CG . ASN B 2 59 ? 4.106 4.656 4.188 1.00 94.90 59 B 1 +ATOM 1538 O OD1 . ASN B 2 59 ? 3.107 5.339 4.075 1.00 91.71 59 B 1 +ATOM 1539 N ND2 . ASN B 2 59 ? 4.308 3.679 3.332 1.00 91.21 59 B 1 +ATOM 1540 N N . PHE B 2 60 ? 5.375 8.024 5.855 1.00 96.55 60 B 1 +ATOM 1541 C CA . PHE B 2 60 ? 5.183 9.451 5.608 1.00 96.69 60 B 1 +ATOM 1542 C C . PHE B 2 60 ? 6.137 9.951 4.532 1.00 96.44 60 B 1 +ATOM 1543 O O . PHE B 2 60 ? 7.278 9.498 4.426 1.00 95.30 60 B 1 +ATOM 1544 C CB . PHE B 2 60 ? 5.395 10.241 6.905 1.00 96.34 60 B 1 +ATOM 1545 C CG . PHE B 2 60 ? 4.408 9.914 8.000 1.00 96.18 60 B 1 +ATOM 1546 C CD1 . PHE B 2 60 ? 3.116 10.456 7.972 1.00 94.38 60 B 1 +ATOM 1547 C CD2 . PHE B 2 60 ? 4.773 9.050 9.047 1.00 94.47 60 B 1 +ATOM 1548 C CE1 . PHE B 2 60 ? 2.187 10.157 8.979 1.00 93.19 60 B 1 +ATOM 1549 C CE2 . PHE B 2 60 ? 3.852 8.742 10.062 1.00 93.41 60 B 1 +ATOM 1550 C CZ . PHE B 2 60 ? 2.557 9.291 10.026 1.00 93.75 60 B 1 +ATOM 1551 N N . ASN B 2 61 ? 5.683 10.948 3.792 1.00 96.83 61 B 1 +ATOM 1552 C CA . ASN B 2 61 ? 6.576 11.811 3.050 1.00 96.89 61 B 1 +ATOM 1553 C C . ASN B 2 61 ? 7.374 12.665 4.050 1.00 96.53 61 B 1 +ATOM 1554 O O . ASN B 2 61 ? 6.786 13.301 4.922 1.00 95.23 61 B 1 +ATOM 1555 C CB . ASN B 2 61 ? 5.733 12.663 2.079 1.00 96.46 61 B 1 +ATOM 1556 C CG . ASN B 2 61 ? 6.555 13.483 1.108 1.00 96.23 61 B 1 +ATOM 1557 O OD1 . ASN B 2 61 ? 7.648 13.927 1.395 1.00 93.41 61 B 1 +ATOM 1558 N ND2 . ASN B 2 61 ? 6.028 13.728 -0.075 1.00 92.21 61 B 1 +ATOM 1559 N N . GLU B 2 62 ? 8.700 12.697 3.919 1.00 96.35 62 B 1 +ATOM 1560 C CA . GLU B 2 62 ? 9.589 13.450 4.821 1.00 96.01 62 B 1 +ATOM 1561 C C . GLU B 2 62 ? 9.191 14.933 4.925 1.00 96.12 62 B 1 +ATOM 1562 O O . GLU B 2 62 ? 9.283 15.517 6.004 1.00 94.83 62 B 1 +ATOM 1563 C CB . GLU B 2 62 ? 11.045 13.312 4.344 1.00 95.01 62 B 1 +ATOM 1564 C CG . GLU B 2 62 ? 11.656 11.910 4.560 1.00 84.34 62 B 1 +ATOM 1565 C CD . GLU B 2 62 ? 11.800 11.519 6.055 1.00 74.88 62 B 1 +ATOM 1566 O OE1 . GLU B 2 62 ? 11.694 10.324 6.397 1.00 68.98 62 B 1 +ATOM 1567 O OE2 . GLU B 2 62 ? 11.977 12.401 6.926 1.00 68.67 62 B 1 +ATOM 1568 N N . LYS B 2 63 ? 8.633 15.509 3.864 1.00 94.99 63 B 1 +ATOM 1569 C CA . LYS B 2 63 ? 8.108 16.883 3.867 1.00 94.53 63 B 1 +ATOM 1570 C C . LYS B 2 63 ? 7.047 17.131 4.950 1.00 94.87 63 B 1 +ATOM 1571 O O . LYS B 2 63 ? 6.920 18.247 5.447 1.00 93.50 63 B 1 +ATOM 1572 C CB . LYS B 2 63 ? 7.544 17.187 2.462 1.00 93.07 63 B 1 +ATOM 1573 C CG . LYS B 2 63 ? 7.031 18.625 2.306 1.00 87.37 63 B 1 +ATOM 1574 C CD . LYS B 2 63 ? 6.545 18.881 0.869 1.00 85.46 63 B 1 +ATOM 1575 C CE . LYS B 2 63 ? 5.910 20.271 0.743 1.00 78.57 63 B 1 +ATOM 1576 N NZ . LYS B 2 63 ? 5.325 20.479 -0.600 1.00 72.24 63 B 1 +ATOM 1577 N N . PHE B 2 64 ? 6.283 16.101 5.328 1.00 95.35 64 B 1 +ATOM 1578 C CA . PHE B 2 64 ? 5.161 16.210 6.261 1.00 94.82 64 B 1 +ATOM 1579 C C . PHE B 2 64 ? 5.370 15.464 7.572 1.00 94.22 64 B 1 +ATOM 1580 O O . PHE B 2 64 ? 4.558 15.619 8.482 1.00 90.72 64 B 1 +ATOM 1581 C CB . PHE B 2 64 ? 3.886 15.714 5.581 1.00 93.71 64 B 1 +ATOM 1582 C CG . PHE B 2 64 ? 3.561 16.434 4.297 1.00 94.22 64 B 1 +ATOM 1583 C CD1 . PHE B 2 64 ? 3.083 17.758 4.326 1.00 91.78 64 B 1 +ATOM 1584 C CD2 . PHE B 2 64 ? 3.749 15.785 3.072 1.00 91.99 64 B 1 +ATOM 1585 C CE1 . PHE B 2 64 ? 2.804 18.419 3.131 1.00 90.11 64 B 1 +ATOM 1586 C CE2 . PHE B 2 64 ? 3.470 16.447 1.869 1.00 90.14 64 B 1 +ATOM 1587 C CZ . PHE B 2 64 ? 3.002 17.764 1.898 1.00 90.89 64 B 1 +ATOM 1588 N N . LYS B 2 65 ? 6.439 14.670 7.714 1.00 91.25 65 B 1 +ATOM 1589 C CA . LYS B 2 65 ? 6.655 13.703 8.795 1.00 88.95 65 B 1 +ATOM 1590 C C . LYS B 2 65 ? 6.448 14.256 10.204 1.00 87.43 65 B 1 +ATOM 1591 O O . LYS B 2 65 ? 5.887 13.583 11.059 1.00 80.19 65 B 1 +ATOM 1592 C CB . LYS B 2 65 ? 8.077 13.161 8.632 1.00 84.46 65 B 1 +ATOM 1593 C CG . LYS B 2 65 ? 8.431 11.996 9.557 1.00 76.75 65 B 1 +ATOM 1594 C CD . LYS B 2 65 ? 9.844 11.588 9.148 1.00 73.80 65 B 1 +ATOM 1595 C CE . LYS B 2 65 ? 10.419 10.343 9.793 1.00 64.38 65 B 1 +ATOM 1596 N NZ . LYS B 2 65 ? 11.682 10.047 9.068 1.00 57.94 65 B 1 +ATOM 1597 N N . ASN B 2 66 ? 6.873 15.487 10.462 1.00 92.66 66 B 1 +ATOM 1598 C CA . ASN B 2 66 ? 6.757 16.123 11.777 1.00 93.41 66 B 1 +ATOM 1599 C C . ASN B 2 66 ? 5.426 16.864 11.994 1.00 94.52 66 B 1 +ATOM 1600 O O . ASN B 2 66 ? 5.162 17.353 13.086 1.00 91.55 66 B 1 +ATOM 1601 C CB . ASN B 2 66 ? 7.971 17.048 11.985 1.00 90.87 66 B 1 +ATOM 1602 C CG . ASN B 2 66 ? 9.285 16.291 11.997 1.00 85.73 66 B 1 +ATOM 1603 O OD1 . ASN B 2 66 ? 9.375 15.123 12.318 1.00 75.31 66 B 1 +ATOM 1604 N ND2 . ASN B 2 66 ? 10.369 16.951 11.640 1.00 73.74 66 B 1 +ATOM 1605 N N . ARG B 2 67 ? 4.594 16.979 10.954 1.00 96.48 67 B 1 +ATOM 1606 C CA . ARG B 2 67 ? 3.338 17.745 10.985 1.00 96.86 67 B 1 +ATOM 1607 C C . ARG B 2 67 ? 2.101 16.876 10.795 1.00 97.54 67 B 1 +ATOM 1608 O O . ARG B 2 67 ? 1.022 17.269 11.234 1.00 96.75 67 B 1 +ATOM 1609 C CB . ARG B 2 67 ? 3.366 18.861 9.924 1.00 95.26 67 B 1 +ATOM 1610 C CG . ARG B 2 67 ? 4.511 19.868 10.144 1.00 91.80 67 B 1 +ATOM 1611 C CD . ARG B 2 67 ? 4.277 21.190 9.392 1.00 91.61 67 B 1 +ATOM 1612 N NE . ARG B 2 67 ? 4.083 21.030 7.952 1.00 90.63 67 B 1 +ATOM 1613 C CZ . ARG B 2 67 ? 3.089 21.544 7.213 1.00 92.67 67 B 1 +ATOM 1614 N NH1 . ARG B 2 67 ? 2.110 22.212 7.737 1.00 83.09 67 B 1 +ATOM 1615 N NH2 . ARG B 2 67 ? 3.071 21.402 5.927 1.00 84.61 67 B 1 +ATOM 1616 N N . VAL B 2 68 ? 2.233 15.718 10.160 1.00 97.64 68 B 1 +ATOM 1617 C CA . VAL B 2 68 ? 1.120 14.799 9.891 1.00 97.65 68 B 1 +ATOM 1618 C C . VAL B 2 68 ? 1.044 13.717 10.954 1.00 97.63 68 B 1 +ATOM 1619 O O . VAL B 2 68 ? 2.035 13.087 11.299 1.00 96.77 68 B 1 +ATOM 1620 C CB . VAL B 2 68 ? 1.202 14.201 8.476 1.00 96.36 68 B 1 +ATOM 1621 C CG1 . VAL B 2 68 ? 0.138 13.130 8.224 1.00 86.45 68 B 1 +ATOM 1622 C CG2 . VAL B 2 68 ? 0.959 15.302 7.443 1.00 87.68 68 B 1 +ATOM 1623 N N . THR B 2 69 ? -0.174 13.466 11.446 1.00 97.98 69 B 1 +ATOM 1624 C CA . THR B 2 69 ? -0.508 12.287 12.240 1.00 97.81 69 B 1 +ATOM 1625 C C . THR B 2 69 ? -1.615 11.519 11.527 1.00 98.19 69 B 1 +ATOM 1626 O O . THR B 2 69 ? -2.654 12.094 11.202 1.00 97.75 69 B 1 +ATOM 1627 C CB . THR B 2 69 ? -0.946 12.677 13.663 1.00 97.11 69 B 1 +ATOM 1628 O OG1 . THR B 2 69 ? 0.047 13.467 14.277 1.00 91.66 69 B 1 +ATOM 1629 C CG2 . THR B 2 69 ? -1.166 11.458 14.554 1.00 90.68 69 B 1 +ATOM 1630 N N . LEU B 2 70 ? -1.406 10.223 11.287 1.00 98.14 70 B 1 +ATOM 1631 C CA . LEU B 2 70 ? -2.406 9.332 10.708 1.00 98.14 70 B 1 +ATOM 1632 C C . LEU B 2 70 ? -2.912 8.369 11.771 1.00 97.96 70 B 1 +ATOM 1633 O O . LEU B 2 70 ? -2.126 7.768 12.499 1.00 97.16 70 B 1 +ATOM 1634 C CB . LEU B 2 70 ? -1.836 8.576 9.495 1.00 97.99 70 B 1 +ATOM 1635 C CG . LEU B 2 70 ? -1.346 9.472 8.344 1.00 97.63 70 B 1 +ATOM 1636 C CD1 . LEU B 2 70 ? -0.884 8.604 7.182 1.00 96.99 70 B 1 +ATOM 1637 C CD2 . LEU B 2 70 ? -2.436 10.414 7.824 1.00 96.85 70 B 1 +ATOM 1638 N N . THR B 2 71 ? -4.225 8.221 11.861 1.00 98.21 71 B 1 +ATOM 1639 C CA . THR B 2 71 ? -4.880 7.275 12.769 1.00 98.13 71 B 1 +ATOM 1640 C C . THR B 2 71 ? -6.062 6.615 12.073 1.00 98.27 71 B 1 +ATOM 1641 O O . THR B 2 71 ? -6.586 7.126 11.082 1.00 97.99 71 B 1 +ATOM 1642 C CB . THR B 2 71 ? -5.340 7.939 14.081 1.00 97.87 71 B 1 +ATOM 1643 O OG1 . THR B 2 71 ? -6.190 9.036 13.826 1.00 95.78 71 B 1 +ATOM 1644 C CG2 . THR B 2 71 ? -4.184 8.461 14.920 1.00 95.05 71 B 1 +ATOM 1645 N N . THR B 2 72 ? -6.501 5.468 12.607 1.00 97.71 72 B 1 +ATOM 1646 C CA . THR B 2 72 ? -7.728 4.802 12.183 1.00 97.58 72 B 1 +ATOM 1647 C C . THR B 2 72 ? -8.542 4.380 13.397 1.00 97.48 72 B 1 +ATOM 1648 O O . THR B 2 72 ? -7.981 4.047 14.439 1.00 96.45 72 B 1 +ATOM 1649 C CB . THR B 2 72 ? -7.458 3.573 11.305 1.00 96.54 72 B 1 +ATOM 1650 O OG1 . THR B 2 72 ? -6.596 2.663 11.962 1.00 92.79 72 B 1 +ATOM 1651 C CG2 . THR B 2 72 ? -6.818 3.946 9.980 1.00 93.21 72 B 1 +ATOM 1652 N N . ASP B 2 73 ? -9.857 4.359 13.245 1.00 97.42 73 B 1 +ATOM 1653 C CA . ASP B 2 73 ? -10.782 3.743 14.181 1.00 97.25 73 B 1 +ATOM 1654 C C . ASP B 2 73 ? -11.503 2.603 13.458 1.00 97.14 73 B 1 +ATOM 1655 O O . ASP B 2 73 ? -12.328 2.821 12.563 1.00 96.46 73 B 1 +ATOM 1656 C CB . ASP B 2 73 ? -11.729 4.806 14.749 1.00 97.02 73 B 1 +ATOM 1657 C CG . ASP B 2 73 ? -12.799 4.232 15.674 1.00 95.54 73 B 1 +ATOM 1658 O OD1 . ASP B 2 73 ? -12.791 3.010 15.948 1.00 91.90 73 B 1 +ATOM 1659 O OD2 . ASP B 2 73 ? -13.703 5.002 16.051 1.00 91.24 73 B 1 +ATOM 1660 N N . SER B 2 74 ? -11.173 1.371 13.846 1.00 94.90 74 B 1 +ATOM 1661 C CA . SER B 2 74 ? -11.749 0.165 13.254 1.00 93.82 74 B 1 +ATOM 1662 C C . SER B 2 74 ? -13.223 -0.012 13.615 1.00 94.69 74 B 1 +ATOM 1663 O O . SER B 2 74 ? -13.969 -0.590 12.827 1.00 92.90 74 B 1 +ATOM 1664 C CB . SER B 2 74 ? -10.954 -1.067 13.688 1.00 91.00 74 B 1 +ATOM 1665 O OG . SER B 2 74 ? -9.614 -0.956 13.238 1.00 78.69 74 B 1 +ATOM 1666 N N . SER B 2 75 ? -13.670 0.508 14.753 1.00 95.41 75 B 1 +ATOM 1667 C CA . SER B 2 75 ? -15.064 0.389 15.202 1.00 95.55 75 B 1 +ATOM 1668 C C . SER B 2 75 ? -16.016 1.203 14.321 1.00 96.06 75 B 1 +ATOM 1669 O O . SER B 2 75 ? -17.104 0.746 13.963 1.00 95.23 75 B 1 +ATOM 1670 C CB . SER B 2 75 ? -15.193 0.792 16.677 1.00 95.04 75 B 1 +ATOM 1671 O OG . SER B 2 75 ? -15.154 2.189 16.863 1.00 86.65 75 B 1 +ATOM 1672 N N . THR B 2 76 ? -15.566 2.386 13.889 1.00 97.08 76 B 1 +ATOM 1673 C CA . THR B 2 76 ? -16.317 3.276 12.987 1.00 97.34 76 B 1 +ATOM 1674 C C . THR B 2 76 ? -15.872 3.172 11.528 1.00 97.67 76 B 1 +ATOM 1675 O O . THR B 2 76 ? -16.424 3.868 10.676 1.00 96.94 76 B 1 +ATOM 1676 C CB . THR B 2 76 ? -16.250 4.731 13.465 1.00 97.06 76 B 1 +ATOM 1677 O OG1 . THR B 2 76 ? -14.931 5.198 13.453 1.00 93.65 76 B 1 +ATOM 1678 C CG2 . THR B 2 76 ? -16.819 4.898 14.867 1.00 92.65 76 B 1 +ATOM 1679 N N . THR B 2 77 ? -14.889 2.307 11.222 1.00 97.57 77 B 1 +ATOM 1680 C CA . THR B 2 77 ? -14.254 2.148 9.908 1.00 97.69 77 B 1 +ATOM 1681 C C . THR B 2 77 ? -13.825 3.489 9.306 1.00 97.91 77 B 1 +ATOM 1682 O O . THR B 2 77 ? -14.101 3.803 8.153 1.00 97.43 77 B 1 +ATOM 1683 C CB . THR B 2 77 ? -15.098 1.299 8.941 1.00 96.90 77 B 1 +ATOM 1684 O OG1 . THR B 2 77 ? -16.360 1.872 8.698 1.00 93.94 77 B 1 +ATOM 1685 C CG2 . THR B 2 77 ? -15.330 -0.116 9.474 1.00 92.71 77 B 1 +ATOM 1686 N N . THR B 2 78 ? -13.181 4.325 10.127 1.00 98.09 78 B 1 +ATOM 1687 C CA . THR B 2 78 ? -12.822 5.694 9.743 1.00 98.23 78 B 1 +ATOM 1688 C C . THR B 2 78 ? -11.318 5.908 9.851 1.00 98.20 78 B 1 +ATOM 1689 O O . THR B 2 78 ? -10.700 5.574 10.852 1.00 97.85 78 B 1 +ATOM 1690 C CB . THR B 2 78 ? -13.600 6.721 10.579 1.00 98.16 78 B 1 +ATOM 1691 O OG1 . THR B 2 78 ? -14.991 6.504 10.427 1.00 96.13 78 B 1 +ATOM 1692 C CG2 . THR B 2 78 ? -13.354 8.152 10.120 1.00 96.41 78 B 1 +ATOM 1693 N N . ALA B 2 79 ? -10.720 6.501 8.817 1.00 98.43 79 B 1 +ATOM 1694 C CA . ALA B 2 79 ? -9.348 6.985 8.830 1.00 98.44 79 B 1 +ATOM 1695 C C . ALA B 2 79 ? -9.329 8.497 9.086 1.00 98.52 79 B 1 +ATOM 1696 O O . ALA B 2 79 ? -10.219 9.223 8.644 1.00 98.35 79 B 1 +ATOM 1697 C CB . ALA B 2 79 ? -8.665 6.611 7.513 1.00 98.15 79 B 1 +ATOM 1698 N N . TYR B 2 80 ? -8.300 8.967 9.788 1.00 98.44 80 B 1 +ATOM 1699 C CA . TYR B 2 80 ? -8.107 10.368 10.108 1.00 98.50 80 B 1 +ATOM 1700 C C . TYR B 2 80 ? -6.707 10.827 9.696 1.00 98.47 80 B 1 +ATOM 1701 O O . TYR B 2 80 ? -5.722 10.119 9.923 1.00 98.21 80 B 1 +ATOM 1702 C CB . TYR B 2 80 ? -8.316 10.611 11.604 1.00 98.42 80 B 1 +ATOM 1703 C CG . TYR B 2 80 ? -9.684 10.231 12.126 1.00 98.34 80 B 1 +ATOM 1704 C CD1 . TYR B 2 80 ? -10.752 11.148 12.075 1.00 97.54 80 B 1 +ATOM 1705 C CD2 . TYR B 2 80 ? -9.903 8.947 12.665 1.00 97.59 80 B 1 +ATOM 1706 C CE1 . TYR B 2 80 ? -12.024 10.803 12.567 1.00 96.92 80 B 1 +ATOM 1707 C CE2 . TYR B 2 80 ? -11.168 8.591 13.156 1.00 97.01 80 B 1 +ATOM 1708 C CZ . TYR B 2 80 ? -12.227 9.526 13.106 1.00 97.39 80 B 1 +ATOM 1709 O OH . TYR B 2 80 ? -13.465 9.182 13.589 1.00 96.28 80 B 1 +ATOM 1710 N N . MET B 2 81 ? -6.632 12.035 9.163 1.00 98.48 81 B 1 +ATOM 1711 C CA . MET B 2 81 ? -5.396 12.764 8.915 1.00 98.52 81 B 1 +ATOM 1712 C C . MET B 2 81 ? -5.458 14.078 9.679 1.00 98.59 81 B 1 +ATOM 1713 O O . MET B 2 81 ? -6.350 14.891 9.440 1.00 98.32 81 B 1 +ATOM 1714 C CB . MET B 2 81 ? -5.210 12.949 7.405 1.00 98.30 81 B 1 +ATOM 1715 C CG . MET B 2 81 ? -3.911 13.679 7.021 1.00 97.40 81 B 1 +ATOM 1716 S SD . MET B 2 81 ? -3.894 15.479 7.184 1.00 95.94 81 B 1 +ATOM 1717 C CE . MET B 2 81 ? -5.160 15.942 5.986 1.00 89.88 81 B 1 +ATOM 1718 N N . GLU B 2 82 ? -4.521 14.274 10.598 1.00 98.34 82 B 1 +ATOM 1719 C CA . GLU B 2 82 ? -4.303 15.551 11.277 1.00 98.31 82 B 1 +ATOM 1720 C C . GLU B 2 82 ? -3.051 16.213 10.705 1.00 98.38 82 B 1 +ATOM 1721 O O . GLU B 2 82 ? -1.981 15.613 10.703 1.00 97.86 82 B 1 +ATOM 1722 C CB . GLU B 2 82 ? -4.197 15.320 12.792 1.00 97.99 82 B 1 +ATOM 1723 C CG . GLU B 2 82 ? -4.210 16.644 13.572 1.00 93.00 82 B 1 +ATOM 1724 C CD . GLU B 2 82 ? -3.967 16.471 15.085 1.00 90.38 82 B 1 +ATOM 1725 O OE1 . GLU B 2 82 ? -3.992 17.500 15.792 1.00 83.66 82 B 1 +ATOM 1726 O OE2 . GLU B 2 82 ? -3.639 15.361 15.546 1.00 85.19 82 B 1 +ATOM 1727 N N . LEU B 2 83 ? -3.180 17.465 10.254 1.00 98.24 83 B 1 +ATOM 1728 C CA . LEU B 2 83 ? -2.067 18.311 9.834 1.00 98.15 83 B 1 +ATOM 1729 C C . LEU B 2 83 ? -1.942 19.486 10.808 1.00 98.13 83 B 1 +ATOM 1730 O O . LEU B 2 83 ? -2.888 20.254 10.996 1.00 97.70 83 B 1 +ATOM 1731 C CB . LEU B 2 83 ? -2.284 18.747 8.380 1.00 97.87 83 B 1 +ATOM 1732 C CG . LEU B 2 83 ? -1.151 19.606 7.792 1.00 97.18 83 B 1 +ATOM 1733 C CD1 . LEU B 2 83 ? 0.172 18.853 7.710 1.00 95.87 83 B 1 +ATOM 1734 C CD2 . LEU B 2 83 ? -1.523 20.039 6.365 1.00 95.79 83 B 1 +ATOM 1735 N N . LYS B 2 84 ? -0.759 19.605 11.426 1.00 98.04 84 B 1 +ATOM 1736 C CA . LYS B 2 84 ? -0.416 20.636 12.410 1.00 97.76 84 B 1 +ATOM 1737 C C . LYS B 2 84 ? 0.368 21.781 11.777 1.00 97.85 84 B 1 +ATOM 1738 O O . LYS B 2 84 ? 0.977 21.610 10.717 1.00 97.15 84 B 1 +ATOM 1739 C CB . LYS B 2 84 ? 0.361 20.015 13.581 1.00 96.03 84 B 1 +ATOM 1740 C CG . LYS B 2 84 ? -0.487 18.961 14.308 1.00 82.43 84 B 1 +ATOM 1741 C CD . LYS B 2 84 ? 0.220 18.358 15.527 1.00 80.49 84 B 1 +ATOM 1742 C CE . LYS B 2 84 ? -0.775 17.336 16.090 1.00 65.18 84 B 1 +ATOM 1743 N NZ . LYS B 2 84 ? -0.299 16.650 17.308 1.00 56.93 84 B 1 +ATOM 1744 N N . SER B 2 85 ? 0.406 22.910 12.477 1.00 97.63 85 B 1 +ATOM 1745 C CA . SER B 2 85 ? 1.185 24.092 12.095 1.00 97.45 85 B 1 +ATOM 1746 C C . SER B 2 85 ? 0.915 24.509 10.645 1.00 97.54 85 B 1 +ATOM 1747 O O . SER B 2 85 ? 1.825 24.588 9.822 1.00 96.12 85 B 1 +ATOM 1748 C CB . SER B 2 85 ? 2.681 23.864 12.362 1.00 96.31 85 B 1 +ATOM 1749 O OG . SER B 2 85 ? 2.894 23.473 13.707 1.00 85.07 85 B 1 +ATOM 1750 N N . LEU B 2 86 ? -0.367 24.712 10.342 1.00 97.61 86 B 1 +ATOM 1751 C CA . LEU B 2 86 ? -0.831 25.060 9.004 1.00 97.88 86 B 1 +ATOM 1752 C C . LEU B 2 86 ? -0.199 26.368 8.510 1.00 97.74 86 B 1 +ATOM 1753 O O . LEU B 2 86 ? -0.103 27.347 9.249 1.00 97.05 86 B 1 +ATOM 1754 C CB . LEU B 2 86 ? -2.363 25.175 8.996 1.00 97.72 86 B 1 +ATOM 1755 C CG . LEU B 2 86 ? -3.107 23.834 9.116 1.00 97.25 86 B 1 +ATOM 1756 C CD1 . LEU B 2 86 ? -4.595 24.095 9.322 1.00 96.40 86 B 1 +ATOM 1757 C CD2 . LEU B 2 86 ? -2.951 22.967 7.873 1.00 96.19 86 B 1 +ATOM 1758 N N . GLN B 2 87 ? 0.175 26.370 7.242 1.00 97.26 87 B 1 +ATOM 1759 C CA . GLN B 2 87 ? 0.689 27.524 6.517 1.00 96.80 87 B 1 +ATOM 1760 C C . GLN B 2 87 ? -0.198 27.810 5.300 1.00 97.47 87 B 1 +ATOM 1761 O O . GLN B 2 87 ? -1.042 27.001 4.938 1.00 96.69 87 B 1 +ATOM 1762 C CB . GLN B 2 87 ? 2.156 27.282 6.117 1.00 95.37 87 B 1 +ATOM 1763 C CG . GLN B 2 87 ? 3.051 27.002 7.333 1.00 88.69 87 B 1 +ATOM 1764 C CD . GLN B 2 87 ? 4.542 27.114 7.045 1.00 78.21 87 B 1 +ATOM 1765 O OE1 . GLN B 2 87 ? 5.004 27.336 5.943 1.00 69.35 87 B 1 +ATOM 1766 N NE2 . GLN B 2 87 ? 5.386 27.003 8.049 1.00 64.81 87 B 1 +ATOM 1767 N N . PHE B 2 88 ? -0.021 28.967 4.667 1.00 96.68 88 B 1 +ATOM 1768 C CA . PHE B 2 88 ? -0.830 29.333 3.498 1.00 96.68 88 B 1 +ATOM 1769 C C . PHE B 2 88 ? -0.704 28.333 2.337 1.00 96.36 88 B 1 +ATOM 1770 O O . PHE B 2 88 ? -1.694 28.061 1.655 1.00 95.24 88 B 1 +ATOM 1771 C CB . PHE B 2 88 ? -0.444 30.744 3.034 1.00 96.25 88 B 1 +ATOM 1772 C CG . PHE B 2 88 ? -0.835 31.842 4.001 1.00 94.01 88 B 1 +ATOM 1773 C CD1 . PHE B 2 88 ? -2.197 32.123 4.218 1.00 90.28 88 B 1 +ATOM 1774 C CD2 . PHE B 2 88 ? 0.146 32.590 4.680 1.00 89.67 88 B 1 +ATOM 1775 C CE1 . PHE B 2 88 ? -2.577 33.146 5.104 1.00 88.23 88 B 1 +ATOM 1776 C CE2 . PHE B 2 88 ? -0.231 33.608 5.567 1.00 86.37 88 B 1 +ATOM 1777 C CZ . PHE B 2 88 ? -1.599 33.888 5.775 1.00 87.73 88 B 1 +ATOM 1778 N N . ASP B 2 89 ? 0.483 27.742 2.146 1.00 96.96 89 B 1 +ATOM 1779 C CA . ASP B 2 89 ? 0.759 26.726 1.128 1.00 96.10 89 B 1 +ATOM 1780 C C . ASP B 2 89 ? 0.191 25.333 1.458 1.00 96.63 89 B 1 +ATOM 1781 O O . ASP B 2 89 ? 0.227 24.429 0.624 1.00 94.93 89 B 1 +ATOM 1782 C CB . ASP B 2 89 ? 2.276 26.667 0.852 1.00 93.73 89 B 1 +ATOM 1783 C CG . ASP B 2 89 ? 3.099 26.156 2.035 1.00 83.55 89 B 1 +ATOM 1784 O OD1 . ASP B 2 89 ? 2.697 26.410 3.193 1.00 75.16 89 B 1 +ATOM 1785 O OD2 . ASP B 2 89 ? 4.145 25.514 1.791 1.00 75.85 89 B 1 +ATOM 1786 N N . ASP B 2 90 ? -0.415 25.151 2.651 1.00 97.22 90 B 1 +ATOM 1787 C CA . ASP B 2 90 ? -1.214 23.973 2.974 1.00 97.58 90 B 1 +ATOM 1788 C C . ASP B 2 90 ? -2.667 24.091 2.462 1.00 97.82 90 B 1 +ATOM 1789 O O . ASP B 2 90 ? -3.441 23.138 2.596 1.00 97.37 90 B 1 +ATOM 1790 C CB . ASP B 2 90 ? -1.191 23.695 4.488 1.00 97.42 90 B 1 +ATOM 1791 C CG . ASP B 2 90 ? 0.183 23.320 5.040 1.00 97.08 90 B 1 +ATOM 1792 O OD1 . ASP B 2 90 ? 0.847 22.402 4.510 1.00 95.76 90 B 1 +ATOM 1793 O OD2 . ASP B 2 90 ? 0.563 23.845 6.116 1.00 95.86 90 B 1 +ATOM 1794 N N . THR B 2 91 ? -3.057 25.213 1.868 1.00 98.05 91 B 1 +ATOM 1795 C CA . THR B 2 91 ? -4.350 25.346 1.186 1.00 98.00 91 B 1 +ATOM 1796 C C . THR B 2 91 ? -4.413 24.374 0.012 1.00 97.98 91 B 1 +ATOM 1797 O O . THR B 2 91 ? -3.673 24.502 -0.963 1.00 96.98 91 B 1 +ATOM 1798 C CB . THR B 2 91 ? -4.598 26.777 0.691 1.00 97.86 91 B 1 +ATOM 1799 O OG1 . THR B 2 91 ? -4.720 27.634 1.809 1.00 95.70 91 B 1 +ATOM 1800 C CG2 . THR B 2 91 ? -5.889 26.925 -0.110 1.00 95.82 91 B 1 +ATOM 1801 N N . ALA B 2 92 ? -5.282 23.362 0.127 1.00 98.30 92 B 1 +ATOM 1802 C CA . ALA B 2 92 ? -5.374 22.274 -0.838 1.00 98.22 92 B 1 +ATOM 1803 C C . ALA B 2 92 ? -6.694 21.499 -0.685 1.00 98.47 92 B 1 +ATOM 1804 O O . ALA B 2 92 ? -7.386 21.590 0.329 1.00 98.15 92 B 1 +ATOM 1805 C CB . ALA B 2 92 ? -4.172 21.338 -0.638 1.00 97.74 92 B 1 +ATOM 1806 N N . VAL B 2 93 ? -6.995 20.671 -1.681 1.00 98.23 93 B 1 +ATOM 1807 C CA . VAL B 2 93 ? -7.933 19.560 -1.520 1.00 98.35 93 B 1 +ATOM 1808 C C . VAL B 2 93 ? -7.157 18.354 -1.013 1.00 98.32 93 B 1 +ATOM 1809 O O . VAL B 2 93 ? -6.171 17.946 -1.621 1.00 98.03 93 B 1 +ATOM 1810 C CB . VAL B 2 93 ? -8.686 19.245 -2.827 1.00 98.10 93 B 1 +ATOM 1811 C CG1 . VAL B 2 93 ? -9.757 18.181 -2.563 1.00 96.84 93 B 1 +ATOM 1812 C CG2 . VAL B 2 93 ? -9.376 20.483 -3.400 1.00 96.88 93 B 1 +ATOM 1813 N N . TYR B 2 94 ? -7.605 17.769 0.105 1.00 98.47 94 B 1 +ATOM 1814 C CA . TYR B 2 94 ? -7.021 16.587 0.715 1.00 98.50 94 B 1 +ATOM 1815 C C . TYR B 2 94 ? -7.889 15.372 0.385 1.00 98.56 94 B 1 +ATOM 1816 O O . TYR B 2 94 ? -9.093 15.393 0.626 1.00 98.17 94 B 1 +ATOM 1817 C CB . TYR B 2 94 ? -6.897 16.792 2.225 1.00 98.54 94 B 1 +ATOM 1818 C CG . TYR B 2 94 ? -5.867 17.829 2.598 1.00 98.54 94 B 1 +ATOM 1819 C CD1 . TYR B 2 94 ? -4.569 17.436 2.974 1.00 98.16 94 B 1 +ATOM 1820 C CD2 . TYR B 2 94 ? -6.172 19.202 2.527 1.00 98.16 94 B 1 +ATOM 1821 C CE1 . TYR B 2 94 ? -3.588 18.391 3.274 1.00 97.84 94 B 1 +ATOM 1822 C CE2 . TYR B 2 94 ? -5.195 20.170 2.814 1.00 97.75 94 B 1 +ATOM 1823 C CZ . TYR B 2 94 ? -3.896 19.759 3.187 1.00 97.92 94 B 1 +ATOM 1824 O OH . TYR B 2 94 ? -2.932 20.691 3.442 1.00 97.14 94 B 1 +ATOM 1825 N N . TYR B 2 95 ? -7.286 14.312 -0.152 1.00 98.61 95 B 1 +ATOM 1826 C CA . TYR B 2 95 ? -7.959 13.070 -0.516 1.00 98.69 95 B 1 +ATOM 1827 C C . TYR B 2 95 ? -7.481 11.922 0.367 1.00 98.60 95 B 1 +ATOM 1828 O O . TYR B 2 95 ? -6.280 11.757 0.573 1.00 98.48 95 B 1 +ATOM 1829 C CB . TYR B 2 95 ? -7.698 12.752 -1.992 1.00 98.55 95 B 1 +ATOM 1830 C CG . TYR B 2 95 ? -8.223 13.781 -2.958 1.00 98.51 95 B 1 +ATOM 1831 C CD1 . TYR B 2 95 ? -9.582 13.802 -3.303 1.00 98.08 95 B 1 +ATOM 1832 C CD2 . TYR B 2 95 ? -7.350 14.727 -3.548 1.00 98.03 95 B 1 +ATOM 1833 C CE1 . TYR B 2 95 ? -10.083 14.740 -4.218 1.00 97.73 95 B 1 +ATOM 1834 C CE2 . TYR B 2 95 ? -7.845 15.671 -4.465 1.00 97.71 95 B 1 +ATOM 1835 C CZ . TYR B 2 95 ? -9.214 15.672 -4.798 1.00 97.86 95 B 1 +ATOM 1836 O OH . TYR B 2 95 ? -9.701 16.590 -5.693 1.00 97.15 95 B 1 +ATOM 1837 N N . CYS B 2 96 ? -8.409 11.068 0.808 1.00 98.79 96 B 1 +ATOM 1838 C CA . CYS B 2 96 ? -8.076 9.703 1.190 1.00 98.69 96 B 1 +ATOM 1839 C C . CYS B 2 96 ? -8.186 8.797 -0.033 1.00 98.62 96 B 1 +ATOM 1840 O O . CYS B 2 96 ? -9.073 8.976 -0.866 1.00 98.34 96 B 1 +ATOM 1841 C CB . CYS B 2 96 ? -8.945 9.225 2.367 1.00 98.34 96 B 1 +ATOM 1842 S SG . CYS B 2 96 ? -10.724 9.158 2.011 1.00 97.41 96 B 1 +ATOM 1843 N N . ALA B 2 97 ? -7.292 7.813 -0.137 1.00 98.58 97 B 1 +ATOM 1844 C CA . ALA B 2 97 ? -7.295 6.840 -1.215 1.00 98.47 97 B 1 +ATOM 1845 C C . ALA B 2 97 ? -6.886 5.468 -0.664 1.00 98.41 97 B 1 +ATOM 1846 O O . ALA B 2 97 ? -5.949 5.374 0.125 1.00 97.84 97 B 1 +ATOM 1847 C CB . ALA B 2 97 ? -6.357 7.317 -2.326 1.00 98.20 97 B 1 +ATOM 1848 N N . ARG B 2 98 ? -7.567 4.403 -1.073 1.00 97.71 98 B 1 +ATOM 1849 C CA . ARG B 2 98 ? -7.235 3.043 -0.612 1.00 97.31 98 B 1 +ATOM 1850 C C . ARG B 2 98 ? -6.410 2.290 -1.644 1.00 97.37 98 B 1 +ATOM 1851 O O . ARG B 2 98 ? -6.552 2.481 -2.848 1.00 96.38 98 B 1 +ATOM 1852 C CB . ARG B 2 98 ? -8.501 2.285 -0.164 1.00 95.04 98 B 1 +ATOM 1853 C CG . ARG B 2 98 ? -9.362 1.855 -1.344 1.00 92.24 98 B 1 +ATOM 1854 C CD . ARG B 2 98 ? -10.523 0.952 -0.911 1.00 92.30 98 B 1 +ATOM 1855 N NE . ARG B 2 98 ? -11.008 0.279 -2.101 1.00 92.38 98 B 1 +ATOM 1856 C CZ . ARG B 2 98 ? -11.775 -0.787 -2.198 1.00 93.40 98 B 1 +ATOM 1857 N NH1 . ARG B 2 98 ? -12.385 -1.296 -1.164 1.00 88.87 98 B 1 +ATOM 1858 N NH2 . ARG B 2 98 ? -11.890 -1.362 -3.351 1.00 88.25 98 B 1 +ATOM 1859 N N . ARG B 2 99 ? -5.582 1.355 -1.150 1.00 96.63 99 B 1 +ATOM 1860 C CA . ARG B 2 99 ? -4.832 0.365 -1.921 1.00 96.25 99 B 1 +ATOM 1861 C C . ARG B 2 99 ? -5.030 -1.006 -1.306 1.00 95.96 99 B 1 +ATOM 1862 O O . ARG B 2 99 ? -5.002 -1.119 -0.082 1.00 94.71 99 B 1 +ATOM 1863 C CB . ARG B 2 99 ? -3.347 0.752 -1.904 1.00 94.53 99 B 1 +ATOM 1864 C CG . ARG B 2 99 ? -2.498 -0.078 -2.865 1.00 91.98 99 B 1 +ATOM 1865 C CD . ARG B 2 99 ? -1.024 -0.026 -2.477 1.00 89.37 99 B 1 +ATOM 1866 N NE . ARG B 2 99 ? -0.735 -0.961 -1.389 1.00 87.86 99 B 1 +ATOM 1867 C CZ . ARG B 2 99 ? 0.469 -1.410 -1.043 1.00 86.85 99 B 1 +ATOM 1868 N NH1 . ARG B 2 99 ? 1.565 -0.902 -1.508 1.00 81.15 99 B 1 +ATOM 1869 N NH2 . ARG B 2 99 ? 0.586 -2.408 -0.246 1.00 81.90 99 B 1 +ATOM 1870 N N . ASP B 2 100 ? -5.189 -2.052 -2.109 1.00 94.10 100 B 1 +ATOM 1871 C CA . ASP B 2 100 ? -5.263 -3.424 -1.613 1.00 93.64 100 B 1 +ATOM 1872 C C . ASP B 2 100 ? -3.999 -3.768 -0.800 1.00 93.61 100 B 1 +ATOM 1873 O O . ASP B 2 100 ? -2.876 -3.505 -1.241 1.00 91.92 100 B 1 +ATOM 1874 C CB . ASP B 2 100 ? -5.464 -4.393 -2.779 1.00 92.11 100 B 1 +ATOM 1875 C CG . ASP B 2 100 ? -5.935 -5.784 -2.336 1.00 90.50 100 B 1 +ATOM 1876 O OD1 . ASP B 2 100 ? -5.262 -6.438 -1.512 1.00 87.15 100 B 1 +ATOM 1877 O OD2 . ASP B 2 100 ? -6.993 -6.246 -2.812 1.00 85.56 100 B 1 +ATOM 1878 N N . TYR B 2 101 ? -4.153 -4.353 0.401 1.00 92.18 101 B 1 +ATOM 1879 C CA . TYR B 2 101 ? -2.994 -4.665 1.247 1.00 92.09 101 B 1 +ATOM 1880 C C . TYR B 2 101 ? -2.131 -5.786 0.656 1.00 92.13 101 B 1 +ATOM 1881 O O . TYR B 2 101 ? -0.933 -5.857 0.924 1.00 91.11 101 B 1 +ATOM 1882 C CB . TYR B 2 101 ? -3.449 -5.015 2.671 1.00 90.80 101 B 1 +ATOM 1883 C CG . TYR B 2 101 ? -3.922 -6.444 2.869 1.00 89.46 101 B 1 +ATOM 1884 C CD1 . TYR B 2 101 ? -5.171 -6.862 2.367 1.00 87.95 101 B 1 +ATOM 1885 C CD2 . TYR B 2 101 ? -3.118 -7.362 3.572 1.00 88.06 101 B 1 +ATOM 1886 C CE1 . TYR B 2 101 ? -5.604 -8.179 2.555 1.00 85.12 101 B 1 +ATOM 1887 C CE2 . TYR B 2 101 ? -3.554 -8.682 3.769 1.00 84.82 101 B 1 +ATOM 1888 C CZ . TYR B 2 101 ? -4.800 -9.091 3.256 1.00 84.01 101 B 1 +ATOM 1889 O OH . TYR B 2 101 ? -5.235 -10.375 3.442 1.00 80.01 101 B 1 +ATOM 1890 N N . ARG B 2 102 ? -2.722 -6.679 -0.152 1.00 91.18 102 B 1 +ATOM 1891 C CA . ARG B 2 102 ? -2.068 -7.883 -0.660 1.00 90.36 102 B 1 +ATOM 1892 C C . ARG B 2 102 ? -1.038 -7.556 -1.737 1.00 90.75 102 B 1 +ATOM 1893 O O . ARG B 2 102 ? 0.008 -8.195 -1.797 1.00 88.94 102 B 1 +ATOM 1894 C CB . ARG B 2 102 ? -3.125 -8.847 -1.195 1.00 88.61 102 B 1 +ATOM 1895 C CG . ARG B 2 102 ? -4.118 -9.294 -0.112 1.00 84.99 102 B 1 +ATOM 1896 C CD . ARG B 2 102 ? -5.324 -10.030 -0.696 1.00 81.46 102 B 1 +ATOM 1897 N NE . ARG B 2 102 ? -6.180 -9.127 -1.474 1.00 74.67 102 B 1 +ATOM 1898 C CZ . ARG B 2 102 ? -7.331 -9.430 -2.056 1.00 68.00 102 B 1 +ATOM 1899 N NH1 . ARG B 2 102 ? -7.839 -10.615 -1.977 1.00 61.78 102 B 1 +ATOM 1900 N NH2 . ARG B 2 102 ? -7.985 -8.523 -2.737 1.00 60.48 102 B 1 +ATOM 1901 N N . PHE B 2 103 ? -1.323 -6.581 -2.596 1.00 90.08 103 B 1 +ATOM 1902 C CA . PHE B 2 103 ? -0.432 -6.130 -3.659 1.00 90.32 103 B 1 +ATOM 1903 C C . PHE B 2 103 ? -0.824 -4.732 -4.135 1.00 91.21 103 B 1 +ATOM 1904 O O . PHE B 2 103 ? -1.963 -4.297 -3.964 1.00 89.97 103 B 1 +ATOM 1905 C CB . PHE B 2 103 ? -0.429 -7.129 -4.824 1.00 87.49 103 B 1 +ATOM 1906 C CG . PHE B 2 103 ? -1.773 -7.452 -5.428 1.00 84.50 103 B 1 +ATOM 1907 C CD1 . PHE B 2 103 ? -2.685 -8.292 -4.746 1.00 78.32 103 B 1 +ATOM 1908 C CD2 . PHE B 2 103 ? -2.105 -6.985 -6.706 1.00 77.54 103 B 1 +ATOM 1909 C CE1 . PHE B 2 103 ? -3.899 -8.669 -5.332 1.00 72.30 103 B 1 +ATOM 1910 C CE2 . PHE B 2 103 ? -3.329 -7.364 -7.297 1.00 72.06 103 B 1 +ATOM 1911 C CZ . PHE B 2 103 ? -4.224 -8.212 -6.611 1.00 70.84 103 B 1 +ATOM 1912 N N . ASP B 2 104 ? 0.101 -4.034 -4.734 1.00 90.86 104 B 1 +ATOM 1913 C CA . ASP B 2 104 ? -0.117 -2.678 -5.225 1.00 91.60 104 B 1 +ATOM 1914 C C . ASP B 2 104 ? -0.823 -2.695 -6.581 1.00 91.98 104 B 1 +ATOM 1915 O O . ASP B 2 104 ? -0.193 -2.819 -7.623 1.00 90.60 104 B 1 +ATOM 1916 C CB . ASP B 2 104 ? 1.215 -1.926 -5.258 1.00 90.95 104 B 1 +ATOM 1917 C CG . ASP B 2 104 ? 1.012 -0.450 -5.589 1.00 91.06 104 B 1 +ATOM 1918 O OD1 . ASP B 2 104 ? -0.136 0.037 -5.576 1.00 88.13 104 B 1 +ATOM 1919 O OD2 . ASP B 2 104 ? 2.035 0.236 -5.799 1.00 87.88 104 B 1 +ATOM 1920 N N . MET B 2 105 ? -2.139 -2.539 -6.554 1.00 91.98 105 B 1 +ATOM 1921 C CA . MET B 2 105 ? -2.964 -2.316 -7.739 1.00 92.23 105 B 1 +ATOM 1922 C C . MET B 2 105 ? -3.326 -0.830 -7.919 1.00 93.75 105 B 1 +ATOM 1923 O O . MET B 2 105 ? -4.339 -0.506 -8.536 1.00 93.11 105 B 1 +ATOM 1924 C CB . MET B 2 105 ? -4.227 -3.182 -7.683 1.00 89.95 105 B 1 +ATOM 1925 C CG . MET B 2 105 ? -3.935 -4.672 -7.767 1.00 87.65 105 B 1 +ATOM 1926 S SD . MET B 2 105 ? -5.442 -5.682 -7.869 1.00 82.78 105 B 1 +ATOM 1927 C CE . MET B 2 105 ? -6.106 -5.437 -6.206 1.00 73.53 105 B 1 +ATOM 1928 N N . GLY B 2 106 ? -2.528 0.076 -7.375 1.00 94.76 106 B 1 +ATOM 1929 C CA . GLY B 2 106 ? -2.828 1.492 -7.368 1.00 95.40 106 B 1 +ATOM 1930 C C . GLY B 2 106 ? -3.929 1.878 -6.372 1.00 95.98 106 B 1 +ATOM 1931 O O . GLY B 2 106 ? -4.429 1.067 -5.594 1.00 95.11 106 B 1 +ATOM 1932 N N . PHE B 2 107 ? -4.293 3.148 -6.391 1.00 97.40 107 B 1 +ATOM 1933 C CA . PHE B 2 107 ? -5.367 3.702 -5.571 1.00 97.81 107 B 1 +ATOM 1934 C C . PHE B 2 107 ? -6.710 3.530 -6.287 1.00 97.82 107 B 1 +ATOM 1935 O O . PHE B 2 107 ? -7.079 4.349 -7.119 1.00 97.30 107 B 1 +ATOM 1936 C CB . PHE B 2 107 ? -5.062 5.166 -5.253 1.00 97.76 107 B 1 +ATOM 1937 C CG . PHE B 2 107 ? -3.756 5.408 -4.520 1.00 97.60 107 B 1 +ATOM 1938 C CD1 . PHE B 2 107 ? -3.492 4.752 -3.304 1.00 96.56 107 B 1 +ATOM 1939 C CD2 . PHE B 2 107 ? -2.806 6.297 -5.047 1.00 96.49 107 B 1 +ATOM 1940 C CE1 . PHE B 2 107 ? -2.283 4.981 -2.622 1.00 95.72 107 B 1 +ATOM 1941 C CE2 . PHE B 2 107 ? -1.602 6.525 -4.369 1.00 95.65 107 B 1 +ATOM 1942 C CZ . PHE B 2 107 ? -1.344 5.867 -3.161 1.00 95.91 107 B 1 +ATOM 1943 N N . ASP B 2 108 ? -7.421 2.444 -5.958 1.00 96.62 108 B 1 +ATOM 1944 C CA . ASP B 2 108 ? -8.618 2.024 -6.690 1.00 96.01 108 B 1 +ATOM 1945 C C . ASP B 2 108 ? -9.878 2.846 -6.352 1.00 96.45 108 B 1 +ATOM 1946 O O . ASP B 2 108 ? -10.742 3.053 -7.202 1.00 94.77 108 B 1 +ATOM 1947 C CB . ASP B 2 108 ? -8.834 0.516 -6.477 1.00 94.13 108 B 1 +ATOM 1948 C CG . ASP B 2 108 ? -9.168 0.090 -5.038 1.00 93.04 108 B 1 +ATOM 1949 O OD1 . ASP B 2 108 ? -8.979 0.870 -4.081 1.00 90.93 108 B 1 +ATOM 1950 O OD2 . ASP B 2 108 ? -9.708 -1.023 -4.848 1.00 89.59 108 B 1 +ATOM 1951 N N . TYR B 2 109 ? -9.970 3.338 -5.116 1.00 97.38 109 B 1 +ATOM 1952 C CA . TYR B 2 109 ? -11.032 4.245 -4.699 1.00 97.63 109 B 1 +ATOM 1953 C C . TYR B 2 109 ? -10.465 5.442 -3.956 1.00 98.09 109 B 1 +ATOM 1954 O O . TYR B 2 109 ? -9.572 5.312 -3.119 1.00 97.62 109 B 1 +ATOM 1955 C CB . TYR B 2 109 ? -12.072 3.531 -3.828 1.00 97.03 109 B 1 +ATOM 1956 C CG . TYR B 2 109 ? -13.010 2.633 -4.610 1.00 94.23 109 B 1 +ATOM 1957 C CD1 . TYR B 2 109 ? -14.278 3.095 -5.019 1.00 91.19 109 B 1 +ATOM 1958 C CD2 . TYR B 2 109 ? -12.599 1.332 -4.949 1.00 91.17 109 B 1 +ATOM 1959 C CE1 . TYR B 2 109 ? -15.126 2.265 -5.761 1.00 89.31 109 B 1 +ATOM 1960 C CE2 . TYR B 2 109 ? -13.441 0.503 -5.701 1.00 88.93 109 B 1 +ATOM 1961 C CZ . TYR B 2 109 ? -14.706 0.964 -6.106 1.00 88.19 109 B 1 +ATOM 1962 O OH . TYR B 2 109 ? -15.523 0.146 -6.838 1.00 85.26 109 B 1 +ATOM 1963 N N . TRP B 2 110 ? -11.060 6.589 -4.210 1.00 98.34 110 B 1 +ATOM 1964 C CA . TRP B 2 110 ? -10.728 7.874 -3.608 1.00 98.50 110 B 1 +ATOM 1965 C C . TRP B 2 110 ? -11.952 8.446 -2.902 1.00 98.43 110 B 1 +ATOM 1966 O O . TRP B 2 110 ? -13.096 8.243 -3.337 1.00 97.85 110 B 1 +ATOM 1967 C CB . TRP B 2 110 ? -10.201 8.824 -4.688 1.00 98.48 110 B 1 +ATOM 1968 C CG . TRP B 2 110 ? -8.901 8.408 -5.323 1.00 98.49 110 B 1 +ATOM 1969 C CD1 . TRP B 2 110 ? -8.693 7.309 -6.085 1.00 98.00 110 B 1 +ATOM 1970 C CD2 . TRP B 2 110 ? -7.606 9.096 -5.246 1.00 98.37 110 B 1 +ATOM 1971 N NE1 . TRP B 2 110 ? -7.367 7.261 -6.489 1.00 97.91 110 B 1 +ATOM 1972 C CE2 . TRP B 2 110 ? -6.663 8.339 -6.001 1.00 98.18 110 B 1 +ATOM 1973 C CE3 . TRP B 2 110 ? -7.159 10.275 -4.621 1.00 98.19 110 B 1 +ATOM 1974 C CZ2 . TRP B 2 110 ? -5.317 8.748 -6.140 1.00 97.90 110 B 1 +ATOM 1975 C CZ3 . TRP B 2 110 ? -5.815 10.681 -4.759 1.00 97.85 110 B 1 +ATOM 1976 C CH2 . TRP B 2 110 ? -4.909 9.920 -5.507 1.00 97.69 110 B 1 +ATOM 1977 N N . GLY B 2 111 ? -11.729 9.178 -1.817 1.00 98.41 111 B 1 +ATOM 1978 C CA . GLY B 2 111 ? -12.742 10.061 -1.258 1.00 98.34 111 B 1 +ATOM 1979 C C . GLY B 2 111 ? -13.021 11.239 -2.194 1.00 98.31 111 B 1 +ATOM 1980 O O . GLY B 2 111 ? -12.230 11.534 -3.082 1.00 97.94 111 B 1 +ATOM 1981 N N . GLN B 2 112 ? -14.130 11.937 -1.968 1.00 98.02 112 B 1 +ATOM 1982 C CA . GLN B 2 112 ? -14.509 13.085 -2.802 1.00 97.84 112 B 1 +ATOM 1983 C C . GLN B 2 112 ? -13.576 14.308 -2.631 1.00 97.96 112 B 1 +ATOM 1984 O O . GLN B 2 112 ? -13.676 15.269 -3.388 1.00 97.26 112 B 1 +ATOM 1985 C CB . GLN B 2 112 ? -15.989 13.447 -2.560 1.00 97.02 112 B 1 +ATOM 1986 C CG . GLN B 2 112 ? -16.318 14.259 -1.286 1.00 94.59 112 B 1 +ATOM 1987 C CD . GLN B 2 112 ? -16.282 13.479 0.038 1.00 94.79 112 B 1 +ATOM 1988 O OE1 . GLN B 2 112 ? -15.950 12.312 0.131 1.00 90.01 112 B 1 +ATOM 1989 N NE2 . GLN B 2 112 ? -16.633 14.130 1.127 1.00 87.64 112 B 1 +ATOM 1990 N N . GLY B 2 113 ? -12.687 14.262 -1.651 1.00 98.18 113 B 1 +ATOM 1991 C CA . GLY B 2 113 ? -11.809 15.358 -1.273 1.00 98.28 113 B 1 +ATOM 1992 C C . GLY B 2 113 ? -12.418 16.255 -0.194 1.00 98.39 113 B 1 +ATOM 1993 O O . GLY B 2 113 ? -13.625 16.459 -0.125 1.00 97.72 113 B 1 +ATOM 1994 N N . THR B 2 114 ? -11.553 16.799 0.668 1.00 98.10 114 B 1 +ATOM 1995 C CA . THR B 2 114 ? -11.888 17.834 1.645 1.00 98.37 114 B 1 +ATOM 1996 C C . THR B 2 114 ? -11.060 19.071 1.335 1.00 98.48 114 B 1 +ATOM 1997 O O . THR B 2 114 ? -9.833 19.025 1.411 1.00 98.08 114 B 1 +ATOM 1998 C CB . THR B 2 114 ? -11.607 17.362 3.075 1.00 98.14 114 B 1 +ATOM 1999 O OG1 . THR B 2 114 ? -12.425 16.254 3.379 1.00 96.59 114 B 1 +ATOM 2000 C CG2 . THR B 2 114 ? -11.911 18.451 4.116 1.00 96.85 114 B 1 +ATOM 2001 N N . THR B 2 115 ? -11.708 20.165 1.014 1.00 97.82 115 B 1 +ATOM 2002 C CA . THR B 2 115 ? -11.017 21.444 0.810 1.00 97.99 115 B 1 +ATOM 2003 C C . THR B 2 115 ? -10.640 22.039 2.157 1.00 98.13 115 B 1 +ATOM 2004 O O . THR B 2 115 ? -11.509 22.270 2.995 1.00 97.67 115 B 1 +ATOM 2005 C CB . THR B 2 115 ? -11.877 22.427 0.003 1.00 97.35 115 B 1 +ATOM 2006 O OG1 . THR B 2 115 ? -12.258 21.825 -1.222 1.00 94.03 115 B 1 +ATOM 2007 C CG2 . THR B 2 115 ? -11.113 23.697 -0.350 1.00 93.78 115 B 1 +ATOM 2008 N N . VAL B 2 116 ? -9.356 22.303 2.355 1.00 98.12 116 B 1 +ATOM 2009 C CA . VAL B 2 116 ? -8.818 23.037 3.505 1.00 98.14 116 B 1 +ATOM 2010 C C . VAL B 2 116 ? -8.259 24.348 2.992 1.00 98.11 116 B 1 +ATOM 2011 O O . VAL B 2 116 ? -7.366 24.355 2.151 1.00 97.61 116 B 1 +ATOM 2012 C CB . VAL B 2 116 ? -7.744 22.229 4.249 1.00 97.96 116 B 1 +ATOM 2013 C CG1 . VAL B 2 116 ? -7.217 23.003 5.459 1.00 96.93 116 B 1 +ATOM 2014 C CG2 . VAL B 2 116 ? -8.296 20.880 4.727 1.00 97.05 116 B 1 +ATOM 2015 N N . THR B 2 117 ? -8.774 25.458 3.501 1.00 97.93 117 B 1 +ATOM 2016 C CA . THR B 2 117 ? -8.292 26.801 3.176 1.00 97.80 117 B 1 +ATOM 2017 C C . THR B 2 117 ? -7.618 27.393 4.409 1.00 98.05 117 B 1 +ATOM 2018 O O . THR B 2 117 ? -8.229 27.465 5.473 1.00 97.45 117 B 1 +ATOM 2019 C CB . THR B 2 117 ? -9.427 27.708 2.684 1.00 97.35 117 B 1 +ATOM 2020 O OG1 . THR B 2 117 ? -10.063 27.108 1.575 1.00 94.36 117 B 1 +ATOM 2021 C CG2 . THR B 2 117 ? -8.926 29.070 2.217 1.00 94.16 117 B 1 +ATOM 2022 N N . VAL B 2 118 ? -6.375 27.823 4.269 1.00 97.67 118 B 1 +ATOM 2023 C CA . VAL B 2 118 ? -5.642 28.557 5.309 1.00 97.52 118 B 1 +ATOM 2024 C C . VAL B 2 118 ? -5.673 30.036 4.944 1.00 97.26 118 B 1 +ATOM 2025 O O . VAL B 2 118 ? -5.107 30.441 3.931 1.00 95.79 118 B 1 +ATOM 2026 C CB . VAL B 2 118 ? -4.212 28.030 5.493 1.00 97.05 118 B 1 +ATOM 2027 C CG1 . VAL B 2 118 ? -3.559 28.684 6.713 1.00 95.00 118 B 1 +ATOM 2028 C CG2 . VAL B 2 118 ? -4.197 26.511 5.701 1.00 95.63 118 B 1 +ATOM 2029 N N . SER B 2 119 ? -6.357 30.825 5.759 1.00 96.79 119 B 1 +ATOM 2030 C CA . SER B 2 119 ? -6.546 32.256 5.544 1.00 95.77 119 B 1 +ATOM 2031 C C . SER B 2 119 ? -6.329 33.047 6.834 1.00 95.92 119 B 1 +ATOM 2032 O O . SER B 2 119 ? -6.468 32.512 7.933 1.00 92.75 119 B 1 +ATOM 2033 C CB . SER B 2 119 ? -7.932 32.535 4.946 1.00 92.31 119 B 1 +ATOM 2034 O OG . SER B 2 119 ? -8.967 32.186 5.851 1.00 81.57 119 B 1 +ATOM 2035 N N . SER B 2 120 ? -5.983 34.298 6.716 1.00 92.34 120 B 1 +ATOM 2036 C CA . SER B 2 120 ? -5.792 35.225 7.836 1.00 89.85 120 B 1 +ATOM 2037 C C . SER B 2 120 ? -7.080 35.542 8.585 1.00 85.95 120 B 1 +ATOM 2038 O O . SER B 2 120 ? -8.147 35.608 7.943 1.00 77.52 120 B 1 +ATOM 2039 C CB . SER B 2 120 ? -5.135 36.519 7.351 1.00 83.38 120 B 1 +ATOM 2040 O OG . SER B 2 120 ? -3.953 36.208 6.637 1.00 74.03 120 B 1 +ATOM 2041 O OXT . SER B 2 120 ? -6.979 35.752 9.824 1.00 72.97 120 B 1 +ATOM 2042 N N . GLU C 3 1 ? 14.589 10.615 -4.090 1.00 85.64 1 C 1 +ATOM 2043 C CA . GLU C 3 1 ? 13.222 10.677 -4.642 1.00 91.79 1 C 1 +ATOM 2044 C C . GLU C 3 1 ? 13.238 10.297 -6.113 1.00 93.96 1 C 1 +ATOM 2045 O O . GLU C 3 1 ? 14.202 10.620 -6.813 1.00 91.65 1 C 1 +ATOM 2046 C CB . GLU C 3 1 ? 12.668 12.090 -4.413 1.00 84.73 1 C 1 +ATOM 2047 C CG . GLU C 3 1 ? 11.217 12.252 -4.825 1.00 77.37 1 C 1 +ATOM 2048 C CD . GLU C 3 1 ? 10.653 13.625 -4.417 1.00 76.40 1 C 1 +ATOM 2049 O OE1 . GLU C 3 1 ? 9.439 13.811 -4.599 1.00 69.19 1 C 1 +ATOM 2050 O OE2 . GLU C 3 1 ? 11.429 14.466 -3.913 1.00 72.92 1 C 1 +ATOM 2051 N N . ILE C 3 2 ? 12.232 9.572 -6.589 1.00 95.29 2 C 1 +ATOM 2052 C CA . ILE C 3 2 ? 12.046 9.269 -8.012 1.00 96.61 2 C 1 +ATOM 2053 C C . ILE C 3 2 ? 11.138 10.349 -8.608 1.00 97.16 2 C 1 +ATOM 2054 O O . ILE C 3 2 ? 9.983 10.479 -8.204 1.00 96.30 2 C 1 +ATOM 2055 C CB . ILE C 3 2 ? 11.483 7.850 -8.231 1.00 96.22 2 C 1 +ATOM 2056 C CG1 . ILE C 3 2 ? 12.468 6.795 -7.661 1.00 95.16 2 C 1 +ATOM 2057 C CG2 . ILE C 3 2 ? 11.219 7.604 -9.720 1.00 95.21 2 C 1 +ATOM 2058 C CD1 . ILE C 3 2 ? 11.994 5.342 -7.779 1.00 92.57 2 C 1 +ATOM 2059 N N . VAL C 3 3 ? 11.658 11.096 -9.565 1.00 97.43 3 C 1 +ATOM 2060 C CA . VAL C 3 3 ? 10.896 12.114 -10.287 1.00 97.65 3 C 1 +ATOM 2061 C C . VAL C 3 3 ? 10.266 11.480 -11.524 1.00 97.82 3 C 1 +ATOM 2062 O O . VAL C 3 3 ? 10.944 10.782 -12.279 1.00 97.37 3 C 1 +ATOM 2063 C CB . VAL C 3 3 ? 11.786 13.314 -10.660 1.00 97.17 3 C 1 +ATOM 2064 C CG1 . VAL C 3 3 ? 10.997 14.393 -11.394 1.00 94.67 3 C 1 +ATOM 2065 C CG2 . VAL C 3 3 ? 12.400 13.942 -9.402 1.00 95.12 3 C 1 +ATOM 2066 N N . LEU C 3 4 ? 8.978 11.719 -11.723 1.00 98.11 4 C 1 +ATOM 2067 C CA . LEU C 3 4 ? 8.236 11.307 -12.909 1.00 98.22 4 C 1 +ATOM 2068 C C . LEU C 3 4 ? 8.004 12.528 -13.801 1.00 98.23 4 C 1 +ATOM 2069 O O . LEU C 3 4 ? 7.302 13.465 -13.409 1.00 97.89 4 C 1 +ATOM 2070 C CB . LEU C 3 4 ? 6.911 10.647 -12.508 1.00 98.14 4 C 1 +ATOM 2071 C CG . LEU C 3 4 ? 7.033 9.392 -11.630 1.00 97.72 4 C 1 +ATOM 2072 C CD1 . LEU C 3 4 ? 5.638 8.831 -11.362 1.00 97.27 4 C 1 +ATOM 2073 C CD2 . LEU C 3 4 ? 7.872 8.297 -12.291 1.00 97.09 4 C 1 +ATOM 2074 N N . THR C 3 5 ? 8.575 12.511 -14.996 1.00 98.26 5 C 1 +ATOM 2075 C CA . THR C 3 5 ? 8.388 13.571 -15.989 1.00 98.20 5 C 1 +ATOM 2076 C C . THR C 3 5 ? 7.351 13.121 -17.009 1.00 98.25 5 C 1 +ATOM 2077 O O . THR C 3 5 ? 7.590 12.162 -17.747 1.00 97.79 5 C 1 +ATOM 2078 C CB . THR C 3 5 ? 9.714 13.922 -16.675 1.00 97.85 5 C 1 +ATOM 2079 O OG1 . THR C 3 5 ? 10.672 14.267 -15.709 1.00 95.11 5 C 1 +ATOM 2080 C CG2 . THR C 3 5 ? 9.566 15.120 -17.611 1.00 94.73 5 C 1 +ATOM 2081 N N . GLN C 3 6 ? 6.222 13.804 -17.058 1.00 98.40 6 C 1 +ATOM 2082 C CA . GLN C 3 6 ? 5.194 13.568 -18.070 1.00 98.46 6 C 1 +ATOM 2083 C C . GLN C 3 6 ? 5.373 14.502 -19.265 1.00 98.21 6 C 1 +ATOM 2084 O O . GLN C 3 6 ? 5.702 15.673 -19.113 1.00 97.32 6 C 1 +ATOM 2085 C CB . GLN C 3 6 ? 3.793 13.688 -17.477 1.00 98.14 6 C 1 +ATOM 2086 C CG . GLN C 3 6 ? 3.492 12.507 -16.544 1.00 97.58 6 C 1 +ATOM 2087 C CD . GLN C 3 6 ? 2.057 12.536 -16.042 1.00 98.26 6 C 1 +ATOM 2088 O OE1 . GLN C 3 6 ? 1.800 12.780 -14.882 1.00 95.30 6 C 1 +ATOM 2089 N NE2 . GLN C 3 6 ? 1.082 12.296 -16.895 1.00 94.83 6 C 1 +ATOM 2090 N N . SER C 3 7 ? 5.123 13.954 -20.450 1.00 97.78 7 C 1 +ATOM 2091 C CA . SER C 3 7 ? 5.163 14.729 -21.681 1.00 97.32 7 C 1 +ATOM 2092 C C . SER C 3 7 ? 4.110 14.252 -22.685 1.00 97.57 7 C 1 +ATOM 2093 O O . SER C 3 7 ? 3.827 13.055 -22.748 1.00 95.97 7 C 1 +ATOM 2094 C CB . SER C 3 7 ? 6.562 14.681 -22.303 1.00 95.63 7 C 1 +ATOM 2095 O OG . SER C 3 7 ? 6.938 13.358 -22.627 1.00 86.58 7 C 1 +ATOM 2096 N N . PRO C 3 8 ? 3.522 15.169 -23.492 1.00 97.57 8 C 1 +ATOM 2097 C CA . PRO C 3 8 ? 3.635 16.621 -23.357 1.00 97.58 8 C 1 +ATOM 2098 C C . PRO C 3 8 ? 2.906 17.138 -22.107 1.00 97.67 8 C 1 +ATOM 2099 O O . PRO C 3 8 ? 2.175 16.402 -21.459 1.00 96.63 8 C 1 +ATOM 2100 C CB . PRO C 3 8 ? 3.043 17.160 -24.652 1.00 96.70 8 C 1 +ATOM 2101 C CG . PRO C 3 8 ? 1.947 16.146 -24.969 1.00 95.81 8 C 1 +ATOM 2102 C CD . PRO C 3 8 ? 2.562 14.818 -24.531 1.00 96.74 8 C 1 +ATOM 2103 N N . ALA C 3 9 ? 3.094 18.407 -21.748 1.00 97.38 9 C 1 +ATOM 2104 C CA . ALA C 3 9 ? 2.320 19.026 -20.669 1.00 97.28 9 C 1 +ATOM 2105 C C . ALA C 3 9 ? 0.855 19.267 -21.072 1.00 97.58 9 C 1 +ATOM 2106 O O . ALA C 3 9 ? -0.056 19.099 -20.261 1.00 96.47 9 C 1 +ATOM 2107 C CB . ALA C 3 9 ? 3.004 20.343 -20.268 1.00 96.12 9 C 1 +ATOM 2108 N N . THR C 3 10 ? 0.643 19.614 -22.332 1.00 97.60 10 C 1 +ATOM 2109 C CA . THR C 3 10 ? -0.677 19.766 -22.952 1.00 97.64 10 C 1 +ATOM 2110 C C . THR C 3 10 ? -0.692 19.054 -24.295 1.00 97.79 10 C 1 +ATOM 2111 O O . THR C 3 10 ? 0.267 19.130 -25.054 1.00 96.60 10 C 1 +ATOM 2112 C CB . THR C 3 10 ? -1.059 21.239 -23.112 1.00 96.64 10 C 1 +ATOM 2113 O OG1 . THR C 3 10 ? -0.973 21.900 -21.865 1.00 88.58 10 C 1 +ATOM 2114 C CG2 . THR C 3 10 ? -2.478 21.424 -23.607 1.00 87.88 10 C 1 +ATOM 2115 N N . LEU C 3 11 ? -1.780 18.342 -24.570 1.00 97.55 11 C 1 +ATOM 2116 C CA . LEU C 3 11 ? -2.027 17.635 -25.812 1.00 97.30 11 C 1 +ATOM 2117 C C . LEU C 3 11 ? -3.397 18.062 -26.354 1.00 97.61 11 C 1 +ATOM 2118 O O . LEU C 3 11 ? -4.427 17.681 -25.808 1.00 96.63 11 C 1 +ATOM 2119 C CB . LEU C 3 11 ? -1.949 16.125 -25.518 1.00 95.94 11 C 1 +ATOM 2120 C CG . LEU C 3 11 ? -2.088 15.229 -26.756 1.00 92.65 11 C 1 +ATOM 2121 C CD1 . LEU C 3 11 ? -0.933 15.426 -27.740 1.00 90.38 11 C 1 +ATOM 2122 C CD2 . LEU C 3 11 ? -2.078 13.763 -26.305 1.00 90.17 11 C 1 +ATOM 2123 N N . SER C 3 12 ? -3.392 18.847 -27.421 1.00 97.48 12 C 1 +ATOM 2124 C CA . SER C 3 12 ? -4.609 19.328 -28.084 1.00 97.39 12 C 1 +ATOM 2125 C C . SER C 3 12 ? -4.945 18.411 -29.259 1.00 97.28 12 C 1 +ATOM 2126 O O . SER C 3 12 ? -4.179 18.316 -30.214 1.00 95.76 12 C 1 +ATOM 2127 C CB . SER C 3 12 ? -4.448 20.768 -28.563 1.00 96.36 12 C 1 +ATOM 2128 O OG . SER C 3 12 ? -3.948 21.605 -27.528 1.00 84.79 12 C 1 +ATOM 2129 N N . LEU C 3 13 ? -6.065 17.710 -29.169 1.00 97.47 13 C 1 +ATOM 2130 C CA . LEU C 3 13 ? -6.524 16.719 -30.136 1.00 97.26 13 C 1 +ATOM 2131 C C . LEU C 3 13 ? -8.025 16.862 -30.402 1.00 97.33 13 C 1 +ATOM 2132 O O . LEU C 3 13 ? -8.771 17.424 -29.594 1.00 96.28 13 C 1 +ATOM 2133 C CB . LEU C 3 13 ? -6.207 15.302 -29.608 1.00 96.55 13 C 1 +ATOM 2134 C CG . LEU C 3 13 ? -4.721 14.934 -29.541 1.00 95.79 13 C 1 +ATOM 2135 C CD1 . LEU C 3 13 ? -4.577 13.558 -28.896 1.00 93.46 13 C 1 +ATOM 2136 C CD2 . LEU C 3 13 ? -4.058 14.866 -30.911 1.00 93.35 13 C 1 +ATOM 2137 N N . SER C 3 14 ? -8.472 16.304 -31.526 1.00 97.04 14 C 1 +ATOM 2138 C CA . SER C 3 14 ? -9.894 16.231 -31.860 1.00 97.08 14 C 1 +ATOM 2139 C C . SER C 3 14 ? -10.507 14.911 -31.357 1.00 97.37 14 C 1 +ATOM 2140 O O . SER C 3 14 ? -9.800 13.905 -31.255 1.00 96.49 14 C 1 +ATOM 2141 C CB . SER C 3 14 ? -10.092 16.378 -33.369 1.00 96.16 14 C 1 +ATOM 2142 O OG . SER C 3 14 ? -9.461 17.553 -33.839 1.00 91.35 14 C 1 +ATOM 2143 N N . PRO C 3 15 ? -11.814 14.867 -31.076 1.00 97.31 15 C 1 +ATOM 2144 C CA . PRO C 3 15 ? -12.513 13.614 -30.837 1.00 97.21 15 C 1 +ATOM 2145 C C . PRO C 3 15 ? -12.268 12.597 -31.968 1.00 97.44 15 C 1 +ATOM 2146 O O . PRO C 3 15 ? -12.220 12.958 -33.137 1.00 96.51 15 C 1 +ATOM 2147 C CB . PRO C 3 15 ? -13.998 13.978 -30.724 1.00 96.29 15 C 1 +ATOM 2148 C CG . PRO C 3 15 ? -13.965 15.430 -30.278 1.00 94.38 15 C 1 +ATOM 2149 C CD . PRO C 3 15 ? -12.734 15.994 -30.986 1.00 96.52 15 C 1 +ATOM 2150 N N . GLY C 3 16 ? -12.083 11.322 -31.616 1.00 97.48 16 C 1 +ATOM 2151 C CA . GLY C 3 16 ? -11.741 10.243 -32.547 1.00 97.47 16 C 1 +ATOM 2152 C C . GLY C 3 16 ? -10.239 10.047 -32.786 1.00 97.73 16 C 1 +ATOM 2153 O O . GLY C 3 16 ? -9.828 8.962 -33.212 1.00 96.32 16 C 1 +ATOM 2154 N N . GLU C 3 17 ? -9.391 11.027 -32.475 1.00 97.54 17 C 1 +ATOM 2155 C CA . GLU C 3 17 ? -7.948 10.892 -32.611 1.00 97.34 17 C 1 +ATOM 2156 C C . GLU C 3 17 ? -7.339 9.998 -31.513 1.00 97.63 17 C 1 +ATOM 2157 O O . GLU C 3 17 ? -7.920 9.767 -30.456 1.00 97.17 17 C 1 +ATOM 2158 C CB . GLU C 3 17 ? -7.247 12.260 -32.664 1.00 96.55 17 C 1 +ATOM 2159 C CG . GLU C 3 17 ? -7.619 13.053 -33.927 1.00 93.35 17 C 1 +ATOM 2160 C CD . GLU C 3 17 ? -6.763 14.323 -34.075 1.00 93.01 17 C 1 +ATOM 2161 O OE1 . GLU C 3 17 ? -6.072 14.452 -35.102 1.00 87.25 17 C 1 +ATOM 2162 O OE2 . GLU C 3 17 ? -6.790 15.170 -33.152 1.00 88.64 17 C 1 +ATOM 2163 N N . ARG C 3 18 ? -6.140 9.479 -31.789 1.00 97.69 18 C 1 +ATOM 2164 C CA . ARG C 3 18 ? -5.354 8.722 -30.816 1.00 97.81 18 C 1 +ATOM 2165 C C . ARG C 3 18 ? -4.542 9.672 -29.947 1.00 97.86 18 C 1 +ATOM 2166 O O . ARG C 3 18 ? -3.742 10.437 -30.466 1.00 96.70 18 C 1 +ATOM 2167 C CB . ARG C 3 18 ? -4.475 7.699 -31.548 1.00 97.26 18 C 1 +ATOM 2168 C CG . ARG C 3 18 ? -3.598 6.891 -30.569 1.00 94.64 18 C 1 +ATOM 2169 C CD . ARG C 3 18 ? -2.738 5.860 -31.291 1.00 92.26 18 C 1 +ATOM 2170 N NE . ARG C 3 18 ? -3.557 4.812 -31.919 1.00 85.13 18 C 1 +ATOM 2171 C CZ . ARG C 3 18 ? -3.237 3.544 -32.066 1.00 79.59 18 C 1 +ATOM 2172 N NH1 . ARG C 3 18 ? -2.075 3.076 -31.677 1.00 70.68 18 C 1 +ATOM 2173 N NH2 . ARG C 3 18 ? -4.077 2.705 -32.605 1.00 72.47 18 C 1 +ATOM 2174 N N . ALA C 3 19 ? -4.648 9.527 -28.631 1.00 97.96 19 C 1 +ATOM 2175 C CA . ALA C 3 19 ? -3.771 10.187 -27.681 1.00 97.91 19 C 1 +ATOM 2176 C C . ALA C 3 19 ? -2.664 9.240 -27.216 1.00 98.10 19 C 1 +ATOM 2177 O O . ALA C 3 19 ? -2.920 8.082 -26.878 1.00 97.71 19 C 1 +ATOM 2178 C CB . ALA C 3 19 ? -4.595 10.724 -26.509 1.00 97.48 19 C 1 +ATOM 2179 N N . THR C 3 20 ? -1.420 9.729 -27.165 1.00 98.11 20 C 1 +ATOM 2180 C CA . THR C 3 20 ? -0.263 9.012 -26.618 1.00 98.02 20 C 1 +ATOM 2181 C C . THR C 3 20 ? 0.432 9.909 -25.604 1.00 98.19 20 C 1 +ATOM 2182 O O . THR C 3 20 ? 0.933 10.978 -25.954 1.00 97.19 20 C 1 +ATOM 2183 C CB . THR C 3 20 ? 0.703 8.581 -27.731 1.00 97.19 20 C 1 +ATOM 2184 O OG1 . THR C 3 20 ? 0.027 7.765 -28.661 1.00 91.06 20 C 1 +ATOM 2185 C CG2 . THR C 3 20 ? 1.862 7.755 -27.191 1.00 89.98 20 C 1 +ATOM 2186 N N . LEU C 3 21 ? 0.465 9.479 -24.345 1.00 98.39 21 C 1 +ATOM 2187 C CA . LEU C 3 21 ? 1.021 10.216 -23.223 1.00 98.40 21 C 1 +ATOM 2188 C C . LEU C 3 21 ? 2.244 9.472 -22.701 1.00 98.43 21 C 1 +ATOM 2189 O O . LEU C 3 21 ? 2.174 8.272 -22.452 1.00 97.97 21 C 1 +ATOM 2190 C CB . LEU C 3 21 ? -0.024 10.372 -22.110 1.00 98.07 21 C 1 +ATOM 2191 C CG . LEU C 3 21 ? -1.213 11.311 -22.422 1.00 96.97 21 C 1 +ATOM 2192 C CD1 . LEU C 3 21 ? -2.265 10.692 -23.347 1.00 93.61 21 C 1 +ATOM 2193 C CD2 . LEU C 3 21 ? -1.916 11.663 -21.115 1.00 93.18 21 C 1 +ATOM 2194 N N . SER C 3 22 ? 3.361 10.172 -22.495 1.00 98.42 22 C 1 +ATOM 2195 C CA . SER C 3 22 ? 4.595 9.611 -21.959 1.00 98.42 22 C 1 +ATOM 2196 C C . SER C 3 22 ? 4.755 9.930 -20.476 1.00 98.46 22 C 1 +ATOM 2197 O O . SER C 3 22 ? 4.420 11.029 -20.022 1.00 98.03 22 C 1 +ATOM 2198 C CB . SER C 3 22 ? 5.788 10.124 -22.771 1.00 97.93 22 C 1 +ATOM 2199 O OG . SER C 3 22 ? 7.007 9.573 -22.301 1.00 84.56 22 C 1 +ATOM 2200 N N . CYS C 3 23 ? 5.312 8.978 -19.717 1.00 98.50 23 C 1 +ATOM 2201 C CA . CYS C 3 23 ? 5.782 9.172 -18.355 1.00 98.40 23 C 1 +ATOM 2202 C C . CYS C 3 23 ? 7.171 8.554 -18.224 1.00 98.47 23 C 1 +ATOM 2203 O O . CYS C 3 23 ? 7.331 7.340 -18.390 1.00 97.93 23 C 1 +ATOM 2204 C CB . CYS C 3 23 ? 4.788 8.538 -17.381 1.00 98.18 23 C 1 +ATOM 2205 S SG . CYS C 3 23 ? 5.320 8.638 -15.650 1.00 97.91 23 C 1 +ATOM 2206 N N . ARG C 3 24 ? 8.172 9.368 -17.901 1.00 98.39 24 C 1 +ATOM 2207 C CA . ARG C 3 24 ? 9.556 8.935 -17.717 1.00 98.24 24 C 1 +ATOM 2208 C C . ARG C 3 24 ? 9.972 9.068 -16.262 1.00 98.24 24 C 1 +ATOM 2209 O O . ARG C 3 24 ? 9.903 10.154 -15.695 1.00 97.76 24 C 1 +ATOM 2210 C CB . ARG C 3 24 ? 10.458 9.713 -18.680 1.00 97.70 24 C 1 +ATOM 2211 C CG . ARG C 3 24 ? 11.857 9.090 -18.707 1.00 83.81 24 C 1 +ATOM 2212 C CD . ARG C 3 24 ? 12.708 9.762 -19.787 1.00 80.92 24 C 1 +ATOM 2213 N NE . ARG C 3 24 ? 13.977 9.040 -19.954 1.00 68.84 24 C 1 +ATOM 2214 C CZ . ARG C 3 24 ? 14.956 9.365 -20.753 1.00 59.10 24 C 1 +ATOM 2215 N NH1 . ARG C 3 24 ? 14.912 10.453 -21.473 1.00 52.11 24 C 1 +ATOM 2216 N NH2 . ARG C 3 24 ? 15.995 8.593 -20.845 1.00 49.88 24 C 1 +ATOM 2217 N N . ALA C 3 25 ? 10.452 7.970 -15.669 1.00 98.10 25 C 1 +ATOM 2218 C CA . ALA C 3 25 ? 10.981 7.940 -14.315 1.00 97.98 25 C 1 +ATOM 2219 C C . ALA C 3 25 ? 12.483 8.250 -14.300 1.00 97.99 25 C 1 +ATOM 2220 O O . ALA C 3 25 ? 13.243 7.747 -15.121 1.00 97.26 25 C 1 +ATOM 2221 C CB . ALA C 3 25 ? 10.651 6.580 -13.690 1.00 97.55 25 C 1 +ATOM 2222 N N . SER C 3 26 ? 12.955 9.015 -13.307 1.00 97.89 26 C 1 +ATOM 2223 C CA . SER C 3 26 ? 14.382 9.303 -13.111 1.00 97.77 26 C 1 +ATOM 2224 C C . SER C 3 26 ? 15.199 8.078 -12.681 1.00 97.58 26 C 1 +ATOM 2225 O O . SER C 3 26 ? 16.427 8.072 -12.806 1.00 96.56 26 C 1 +ATOM 2226 C CB . SER C 3 26 ? 14.551 10.426 -12.087 1.00 97.64 26 C 1 +ATOM 2227 O OG . SER C 3 26 ? 14.063 10.035 -10.815 1.00 96.32 26 C 1 +ATOM 2228 N N . LYS C 3 27 ? 14.545 7.037 -12.147 1.00 96.97 27 C 1 +ATOM 2229 C CA . LYS C 3 27 ? 15.105 5.733 -11.789 1.00 96.20 27 C 1 +ATOM 2230 C C . LYS C 3 27 ? 14.106 4.637 -12.151 1.00 96.01 27 C 1 +ATOM 2231 O O . LYS C 3 27 ? 12.904 4.884 -12.173 1.00 94.18 27 C 1 +ATOM 2232 C CB . LYS C 3 27 ? 15.444 5.666 -10.293 1.00 94.41 27 C 1 +ATOM 2233 C CG . LYS C 3 27 ? 16.547 6.646 -9.871 1.00 82.39 27 C 1 +ATOM 2234 C CD . LYS C 3 27 ? 16.865 6.487 -8.376 1.00 81.34 27 C 1 +ATOM 2235 C CE . LYS C 3 27 ? 17.933 7.495 -7.953 1.00 69.32 27 C 1 +ATOM 2236 N NZ . LYS C 3 27 ? 18.184 7.435 -6.488 1.00 62.03 27 C 1 +ATOM 2237 N N . GLY C 3 28 ? 14.605 3.418 -12.375 1.00 94.81 28 C 1 +ATOM 2238 C CA . GLY C 3 28 ? 13.761 2.273 -12.687 1.00 94.66 28 C 1 +ATOM 2239 C C . GLY C 3 28 ? 12.733 1.989 -11.582 1.00 94.28 28 C 1 +ATOM 2240 O O . GLY C 3 28 ? 13.093 1.882 -10.417 1.00 92.20 28 C 1 +ATOM 2241 N N . VAL C 3 29 ? 11.477 1.819 -11.979 1.00 94.81 29 C 1 +ATOM 2242 C CA . VAL C 3 29 ? 10.349 1.480 -11.093 1.00 93.98 29 C 1 +ATOM 2243 C C . VAL C 3 29 ? 9.879 0.035 -11.273 1.00 92.55 29 C 1 +ATOM 2244 O O . VAL C 3 29 ? 8.860 -0.367 -10.714 1.00 89.16 29 C 1 +ATOM 2245 C CB . VAL C 3 29 ? 9.195 2.488 -11.232 1.00 93.37 29 C 1 +ATOM 2246 C CG1 . VAL C 3 29 ? 9.656 3.910 -10.879 1.00 90.02 29 C 1 +ATOM 2247 C CG2 . VAL C 3 29 ? 8.592 2.502 -12.633 1.00 92.08 29 C 1 +ATOM 2248 N N . SER C 3 30 ? 10.629 -0.762 -12.031 1.00 89.23 30 C 1 +ATOM 2249 C CA . SER C 3 30 ? 10.356 -2.174 -12.270 1.00 87.77 30 C 1 +ATOM 2250 C C . SER C 3 30 ? 11.231 -3.057 -11.374 1.00 86.84 30 C 1 +ATOM 2251 O O . SER C 3 30 ? 12.410 -2.787 -11.169 1.00 84.44 30 C 1 +ATOM 2252 C CB . SER C 3 30 ? 10.539 -2.538 -13.743 1.00 85.82 30 C 1 +ATOM 2253 O OG . SER C 3 30 ? 9.681 -1.748 -14.551 1.00 79.27 30 C 1 +ATOM 2254 N N . THR C 3 31 ? 10.655 -4.146 -10.839 1.00 84.54 31 C 1 +ATOM 2255 C CA . THR C 3 31 ? 11.386 -5.153 -10.074 1.00 83.01 31 C 1 +ATOM 2256 C C . THR C 3 31 ? 10.711 -6.504 -10.210 1.00 82.70 31 C 1 +ATOM 2257 O O . THR C 3 31 ? 9.502 -6.596 -10.058 1.00 77.90 31 C 1 +ATOM 2258 C CB . THR C 3 31 ? 11.485 -4.754 -8.589 1.00 78.30 31 C 1 +ATOM 2259 O OG1 . THR C 3 31 ? 12.294 -3.607 -8.487 1.00 70.10 31 C 1 +ATOM 2260 C CG2 . THR C 3 31 ? 12.146 -5.814 -7.713 1.00 70.81 31 C 1 +ATOM 2261 N N . SER C 3 32 ? 11.496 -7.555 -10.466 1.00 78.29 32 C 1 +ATOM 2262 C CA . SER C 3 32 ? 11.030 -8.944 -10.553 1.00 77.13 32 C 1 +ATOM 2263 C C . SER C 3 32 ? 9.815 -9.128 -11.486 1.00 78.16 32 C 1 +ATOM 2264 O O . SER C 3 32 ? 8.869 -9.824 -11.158 1.00 74.09 32 C 1 +ATOM 2265 C CB . SER C 3 32 ? 10.777 -9.509 -9.152 1.00 73.68 32 C 1 +ATOM 2266 O OG . SER C 3 32 ? 11.921 -9.364 -8.341 1.00 65.93 32 C 1 +ATOM 2267 N N . GLY C 3 33 ? 9.845 -8.466 -12.649 1.00 78.04 33 C 1 +ATOM 2268 C CA . GLY C 3 33 ? 8.791 -8.552 -13.665 1.00 78.39 33 C 1 +ATOM 2269 C C . GLY C 3 33 ? 7.606 -7.597 -13.464 1.00 80.47 33 C 1 +ATOM 2270 O O . GLY C 3 33 ? 6.780 -7.464 -14.355 1.00 77.93 33 C 1 +ATOM 2271 N N . TYR C 3 34 ? 7.546 -6.893 -12.342 1.00 82.48 34 C 1 +ATOM 2272 C CA . TYR C 3 34 ? 6.504 -5.906 -12.069 1.00 84.07 34 C 1 +ATOM 2273 C C . TYR C 3 34 ? 7.018 -4.485 -12.255 1.00 86.46 34 C 1 +ATOM 2274 O O . TYR C 3 34 ? 8.110 -4.137 -11.808 1.00 85.91 34 C 1 +ATOM 2275 C CB . TYR C 3 34 ? 5.961 -6.082 -10.655 1.00 81.12 34 C 1 +ATOM 2276 C CG . TYR C 3 34 ? 5.318 -7.422 -10.460 1.00 79.28 34 C 1 +ATOM 2277 C CD1 . TYR C 3 34 ? 3.993 -7.635 -10.883 1.00 75.49 34 C 1 +ATOM 2278 C CD2 . TYR C 3 34 ? 6.059 -8.481 -9.902 1.00 75.79 34 C 1 +ATOM 2279 C CE1 . TYR C 3 34 ? 3.401 -8.887 -10.742 1.00 73.19 34 C 1 +ATOM 2280 C CE2 . TYR C 3 34 ? 5.475 -9.751 -9.765 1.00 72.55 34 C 1 +ATOM 2281 C CZ . TYR C 3 34 ? 4.145 -9.940 -10.189 1.00 72.92 34 C 1 +ATOM 2282 O OH . TYR C 3 34 ? 3.568 -11.161 -10.036 1.00 68.57 34 C 1 +ATOM 2283 N N . SER C 3 35 ? 6.185 -3.640 -12.859 1.00 90.51 35 C 1 +ATOM 2284 C CA . SER C 3 35 ? 6.397 -2.202 -12.939 1.00 92.38 35 C 1 +ATOM 2285 C C . SER C 3 35 ? 5.405 -1.502 -12.014 1.00 93.36 35 C 1 +ATOM 2286 O O . SER C 3 35 ? 4.207 -1.510 -12.282 1.00 92.52 35 C 1 +ATOM 2287 C CB . SER C 3 35 ? 6.223 -1.725 -14.384 1.00 91.81 35 C 1 +ATOM 2288 O OG . SER C 3 35 ? 7.234 -2.312 -15.196 1.00 87.43 35 C 1 +ATOM 2289 N N . TYR C 3 36 ? 5.894 -0.906 -10.945 1.00 93.94 36 C 1 +ATOM 2290 C CA . TYR C 3 36 ? 5.078 -0.202 -9.954 1.00 94.24 36 C 1 +ATOM 2291 C C . TYR C 3 36 ? 4.728 1.209 -10.440 1.00 95.30 36 C 1 +ATOM 2292 O O . TYR C 3 36 ? 5.128 2.205 -9.849 1.00 94.61 36 C 1 +ATOM 2293 C CB . TYR C 3 36 ? 5.795 -0.199 -8.601 1.00 92.49 36 C 1 +ATOM 2294 C CG . TYR C 3 36 ? 5.941 -1.566 -7.985 1.00 90.36 36 C 1 +ATOM 2295 C CD1 . TYR C 3 36 ? 4.922 -2.088 -7.168 1.00 86.41 36 C 1 +ATOM 2296 C CD2 . TYR C 3 36 ? 7.095 -2.338 -8.229 1.00 86.22 36 C 1 +ATOM 2297 C CE1 . TYR C 3 36 ? 5.056 -3.347 -6.580 1.00 83.99 36 C 1 +ATOM 2298 C CE2 . TYR C 3 36 ? 7.235 -3.609 -7.645 1.00 83.64 36 C 1 +ATOM 2299 C CZ . TYR C 3 36 ? 6.212 -4.106 -6.810 1.00 84.25 36 C 1 +ATOM 2300 O OH . TYR C 3 36 ? 6.349 -5.339 -6.225 1.00 80.71 36 C 1 +ATOM 2301 N N . LEU C 3 37 ? 4.013 1.274 -11.555 1.00 96.10 37 C 1 +ATOM 2302 C CA . LEU C 3 37 ? 3.548 2.514 -12.160 1.00 97.03 37 C 1 +ATOM 2303 C C . LEU C 3 37 ? 2.058 2.412 -12.485 1.00 97.15 37 C 1 +ATOM 2304 O O . LEU C 3 37 ? 1.617 1.437 -13.092 1.00 96.70 37 C 1 +ATOM 2305 C CB . LEU C 3 37 ? 4.372 2.831 -13.409 1.00 97.23 37 C 1 +ATOM 2306 C CG . LEU C 3 37 ? 4.104 4.265 -13.920 1.00 96.66 37 C 1 +ATOM 2307 C CD1 . LEU C 3 37 ? 5.268 5.202 -13.577 1.00 94.79 37 C 1 +ATOM 2308 C CD2 . LEU C 3 37 ? 3.884 4.285 -15.422 1.00 94.35 37 C 1 +ATOM 2309 N N . HIS C 3 38 ? 1.318 3.440 -12.122 1.00 97.72 38 C 1 +ATOM 2310 C CA . HIS C 3 38 ? -0.132 3.523 -12.295 1.00 97.80 38 C 1 +ATOM 2311 C C . HIS C 3 38 ? -0.502 4.797 -13.041 1.00 98.21 38 C 1 +ATOM 2312 O O . HIS C 3 38 ? 0.224 5.788 -12.996 1.00 98.12 38 C 1 +ATOM 2313 C CB . HIS C 3 38 ? -0.822 3.437 -10.926 1.00 97.26 38 C 1 +ATOM 2314 C CG . HIS C 3 38 ? -0.234 2.389 -10.025 1.00 96.52 38 C 1 +ATOM 2315 N ND1 . HIS C 3 38 ? -0.206 1.021 -10.264 1.00 91.74 38 C 1 +ATOM 2316 C CD2 . HIS C 3 38 ? 0.459 2.606 -8.866 1.00 91.28 38 C 1 +ATOM 2317 C CE1 . HIS C 3 38 ? 0.487 0.452 -9.271 1.00 91.65 38 C 1 +ATOM 2318 N NE2 . HIS C 3 38 ? 0.907 1.377 -8.411 1.00 92.61 38 C 1 +ATOM 2319 N N . TRP C 3 39 ? -1.655 4.777 -13.710 1.00 98.42 39 C 1 +ATOM 2320 C CA . TRP C 3 39 ? -2.194 5.917 -14.437 1.00 98.66 39 C 1 +ATOM 2321 C C . TRP C 3 39 ? -3.573 6.296 -13.906 1.00 98.60 39 C 1 +ATOM 2322 O O . TRP C 3 39 ? -4.440 5.435 -13.730 1.00 98.51 39 C 1 +ATOM 2323 C CB . TRP C 3 39 ? -2.258 5.601 -15.928 1.00 98.75 39 C 1 +ATOM 2324 C CG . TRP C 3 39 ? -0.934 5.529 -16.623 1.00 98.75 39 C 1 +ATOM 2325 C CD1 . TRP C 3 39 ? -0.233 4.405 -16.874 1.00 98.49 39 C 1 +ATOM 2326 C CD2 . TRP C 3 39 ? -0.177 6.626 -17.213 1.00 98.67 39 C 1 +ATOM 2327 N NE1 . TRP C 3 39 ? 0.909 4.723 -17.597 1.00 98.38 39 C 1 +ATOM 2328 C CE2 . TRP C 3 39 ? 0.973 6.078 -17.838 1.00 98.53 39 C 1 +ATOM 2329 C CE3 . TRP C 3 39 ? -0.365 8.024 -17.294 1.00 98.55 39 C 1 +ATOM 2330 C CZ2 . TRP C 3 39 ? 1.885 6.874 -18.555 1.00 98.28 39 C 1 +ATOM 2331 C CZ3 . TRP C 3 39 ? 0.552 8.823 -18.001 1.00 98.30 39 C 1 +ATOM 2332 C CH2 . TRP C 3 39 ? 1.663 8.249 -18.625 1.00 98.12 39 C 1 +ATOM 2333 N N . TYR C 3 40 ? -3.774 7.587 -13.723 1.00 98.64 40 C 1 +ATOM 2334 C CA . TYR C 3 40 ? -5.019 8.160 -13.237 1.00 98.70 40 C 1 +ATOM 2335 C C . TYR C 3 40 ? -5.538 9.213 -14.209 1.00 98.79 40 C 1 +ATOM 2336 O O . TYR C 3 40 ? -4.767 9.946 -14.821 1.00 98.52 40 C 1 +ATOM 2337 C CB . TYR C 3 40 ? -4.823 8.777 -11.845 1.00 98.66 40 C 1 +ATOM 2338 C CG . TYR C 3 40 ? -4.290 7.810 -10.810 1.00 98.63 40 C 1 +ATOM 2339 C CD1 . TYR C 3 40 ? -5.171 7.075 -9.989 1.00 98.21 40 C 1 +ATOM 2340 C CD2 . TYR C 3 40 ? -2.902 7.620 -10.678 1.00 98.15 40 C 1 +ATOM 2341 C CE1 . TYR C 3 40 ? -4.679 6.148 -9.066 1.00 97.83 40 C 1 +ATOM 2342 C CE2 . TYR C 3 40 ? -2.396 6.686 -9.756 1.00 97.80 40 C 1 +ATOM 2343 C CZ . TYR C 3 40 ? -3.289 5.950 -8.955 1.00 97.97 40 C 1 +ATOM 2344 O OH . TYR C 3 40 ? -2.797 5.024 -8.081 1.00 97.15 40 C 1 +ATOM 2345 N N . GLN C 3 41 ? -6.865 9.316 -14.310 1.00 98.65 41 C 1 +ATOM 2346 C CA . GLN C 3 41 ? -7.562 10.434 -14.933 1.00 98.68 41 C 1 +ATOM 2347 C C . GLN C 3 41 ? -8.155 11.327 -13.851 1.00 98.59 41 C 1 +ATOM 2348 O O . GLN C 3 41 ? -8.769 10.830 -12.901 1.00 98.17 41 C 1 +ATOM 2349 C CB . GLN C 3 41 ? -8.655 9.886 -15.861 1.00 98.46 41 C 1 +ATOM 2350 C CG . GLN C 3 41 ? -9.422 10.973 -16.617 1.00 97.88 41 C 1 +ATOM 2351 C CD . GLN C 3 41 ? -10.633 10.389 -17.354 1.00 97.54 41 C 1 +ATOM 2352 O OE1 . GLN C 3 41 ? -11.605 9.974 -16.741 1.00 92.32 41 C 1 +ATOM 2353 N NE2 . GLN C 3 41 ? -10.619 10.313 -18.659 1.00 91.61 41 C 1 +ATOM 2354 N N . GLN C 3 42 ? -8.048 12.639 -14.013 1.00 98.25 42 C 1 +ATOM 2355 C CA . GLN C 3 42 ? -8.743 13.601 -13.162 1.00 98.13 42 C 1 +ATOM 2356 C C . GLN C 3 42 ? -9.507 14.618 -14.011 1.00 98.07 42 C 1 +ATOM 2357 O O . GLN C 3 42 ? -8.933 15.334 -14.826 1.00 97.51 42 C 1 +ATOM 2358 C CB . GLN C 3 42 ? -7.752 14.272 -12.211 1.00 97.78 42 C 1 +ATOM 2359 C CG . GLN C 3 42 ? -8.500 15.064 -11.131 1.00 97.17 42 C 1 +ATOM 2360 C CD . GLN C 3 42 ? -7.557 15.762 -10.151 1.00 97.40 42 C 1 +ATOM 2361 O OE1 . GLN C 3 42 ? -6.444 16.151 -10.474 1.00 94.36 42 C 1 +ATOM 2362 N NE2 . GLN C 3 42 ? -8.003 15.969 -8.935 1.00 93.43 42 C 1 +ATOM 2363 N N . LYS C 3 43 ? -10.813 14.695 -13.766 1.00 97.32 43 C 1 +ATOM 2364 C CA . LYS C 3 43 ? -11.670 15.723 -14.335 1.00 97.17 43 C 1 +ATOM 2365 C C . LYS C 3 43 ? -11.780 16.915 -13.380 1.00 96.82 43 C 1 +ATOM 2366 O O . LYS C 3 43 ? -11.631 16.726 -12.174 1.00 95.84 43 C 1 +ATOM 2367 C CB . LYS C 3 43 ? -13.051 15.141 -14.668 1.00 96.86 43 C 1 +ATOM 2368 C CG . LYS C 3 43 ? -12.948 14.040 -15.741 1.00 95.23 43 C 1 +ATOM 2369 C CD . LYS C 3 43 ? -14.330 13.574 -16.204 1.00 91.89 43 C 1 +ATOM 2370 C CE . LYS C 3 43 ? -14.115 12.463 -17.234 1.00 86.50 43 C 1 +ATOM 2371 N NZ . LYS C 3 43 ? -15.364 12.081 -17.935 1.00 79.17 43 C 1 +ATOM 2372 N N . PRO C 3 44 ? -12.060 18.131 -13.880 1.00 95.26 44 C 1 +ATOM 2373 C CA . PRO C 3 44 ? -12.211 19.312 -13.034 1.00 94.79 44 C 1 +ATOM 2374 C C . PRO C 3 44 ? -13.209 19.088 -11.885 1.00 94.91 44 C 1 +ATOM 2375 O O . PRO C 3 44 ? -14.315 18.600 -12.099 1.00 93.22 44 C 1 +ATOM 2376 C CB . PRO C 3 44 ? -12.662 20.431 -13.974 1.00 93.02 44 C 1 +ATOM 2377 C CG . PRO C 3 44 ? -12.077 20.014 -15.326 1.00 90.73 44 C 1 +ATOM 2378 C CD . PRO C 3 44 ? -12.194 18.492 -15.290 1.00 93.81 44 C 1 +ATOM 2379 N N . GLY C 3 45 ? -12.800 19.446 -10.660 1.00 93.99 45 C 1 +ATOM 2380 C CA . GLY C 3 45 ? -13.633 19.321 -9.461 1.00 93.90 45 C 1 +ATOM 2381 C C . GLY C 3 45 ? -13.895 17.896 -8.977 1.00 95.06 45 C 1 +ATOM 2382 O O . GLY C 3 45 ? -14.702 17.704 -8.069 1.00 93.28 45 C 1 +ATOM 2383 N N . GLN C 3 46 ? -13.227 16.878 -9.550 1.00 96.12 46 C 1 +ATOM 2384 C CA . GLN C 3 46 ? -13.378 15.484 -9.158 1.00 96.41 46 C 1 +ATOM 2385 C C . GLN C 3 46 ? -12.074 14.923 -8.585 1.00 96.97 46 C 1 +ATOM 2386 O O . GLN C 3 46 ? -10.984 15.417 -8.864 1.00 96.35 46 C 1 +ATOM 2387 C CB . GLN C 3 46 ? -13.871 14.636 -10.340 1.00 95.74 46 C 1 +ATOM 2388 C CG . GLN C 3 46 ? -15.233 15.118 -10.861 1.00 93.30 46 C 1 +ATOM 2389 C CD . GLN C 3 46 ? -15.825 14.223 -11.955 1.00 90.39 46 C 1 +ATOM 2390 O OE1 . GLN C 3 46 ? -15.316 13.180 -12.322 1.00 81.80 46 C 1 +ATOM 2391 N NE2 . GLN C 3 46 ? -16.956 14.606 -12.515 1.00 79.22 46 C 1 +ATOM 2392 N N . ALA C 3 47 ? -12.202 13.858 -7.793 1.00 97.36 47 C 1 +ATOM 2393 C CA . ALA C 3 47 ? -11.060 13.059 -7.377 1.00 97.63 47 C 1 +ATOM 2394 C C . ALA C 3 47 ? -10.433 12.337 -8.587 1.00 97.90 47 C 1 +ATOM 2395 O O . ALA C 3 47 ? -11.134 12.057 -9.564 1.00 97.48 47 C 1 +ATOM 2396 C CB . ALA C 3 47 ? -11.511 12.068 -6.308 1.00 96.89 47 C 1 +ATOM 2397 N N . PRO C 3 48 ? -9.125 11.988 -8.517 1.00 97.83 48 C 1 +ATOM 2398 C CA . PRO C 3 48 ? -8.511 11.113 -9.501 1.00 98.04 48 C 1 +ATOM 2399 C C . PRO C 3 48 ? -9.229 9.768 -9.593 1.00 98.05 48 C 1 +ATOM 2400 O O . PRO C 3 48 ? -9.737 9.237 -8.604 1.00 97.39 48 C 1 +ATOM 2401 C CB . PRO C 3 48 ? -7.053 10.953 -9.067 1.00 97.72 48 C 1 +ATOM 2402 C CG . PRO C 3 48 ? -6.799 12.188 -8.205 1.00 96.68 48 C 1 +ATOM 2403 C CD . PRO C 3 48 ? -8.144 12.421 -7.538 1.00 97.86 48 C 1 +ATOM 2404 N N . ARG C 3 49 ? -9.245 9.175 -10.787 1.00 98.09 49 C 1 +ATOM 2405 C CA . ARG C 3 49 ? -9.771 7.841 -11.058 1.00 98.12 49 C 1 +ATOM 2406 C C . ARG C 3 49 ? -8.651 6.960 -11.600 1.00 98.31 49 C 1 +ATOM 2407 O O . ARG C 3 49 ? -8.025 7.346 -12.583 1.00 98.00 49 C 1 +ATOM 2408 C CB . ARG C 3 49 ? -10.940 7.949 -12.043 1.00 97.21 49 C 1 +ATOM 2409 C CG . ARG C 3 49 ? -11.521 6.579 -12.405 1.00 90.84 49 C 1 +ATOM 2410 C CD . ARG C 3 49 ? -12.619 6.704 -13.469 1.00 86.59 49 C 1 +ATOM 2411 N NE . ARG C 3 49 ? -13.108 5.384 -13.879 1.00 76.48 49 C 1 +ATOM 2412 C CZ . ARG C 3 49 ? -13.887 5.113 -14.918 1.00 69.58 49 C 1 +ATOM 2413 N NH1 . ARG C 3 49 ? -14.351 6.066 -15.693 1.00 65.13 49 C 1 +ATOM 2414 N NH2 . ARG C 3 49 ? -14.213 3.887 -15.189 1.00 59.33 49 C 1 +ATOM 2415 N N . LEU C 3 50 ? -8.452 5.772 -11.027 1.00 98.12 50 C 1 +ATOM 2416 C CA . LEU C 3 50 ? -7.513 4.775 -11.557 1.00 98.07 50 C 1 +ATOM 2417 C C . LEU C 3 50 ? -7.976 4.299 -12.945 1.00 98.03 50 C 1 +ATOM 2418 O O . LEU C 3 50 ? -9.140 3.948 -13.129 1.00 97.53 50 C 1 +ATOM 2419 C CB . LEU C 3 50 ? -7.409 3.622 -10.553 1.00 97.58 50 C 1 +ATOM 2420 C CG . LEU C 3 50 ? -6.394 2.526 -10.933 1.00 97.07 50 C 1 +ATOM 2421 C CD1 . LEU C 3 50 ? -4.958 3.045 -10.952 1.00 96.35 50 C 1 +ATOM 2422 C CD2 . LEU C 3 50 ? -6.473 1.392 -9.913 1.00 96.17 50 C 1 +ATOM 2423 N N . LEU C 3 51 ? -7.048 4.272 -13.910 1.00 98.10 51 C 1 +ATOM 2424 C CA . LEU C 3 51 ? -7.266 3.752 -15.259 1.00 97.95 51 C 1 +ATOM 2425 C C . LEU C 3 51 ? -6.483 2.465 -15.489 1.00 97.41 51 C 1 +ATOM 2426 O O . LEU C 3 51 ? -7.033 1.465 -15.937 1.00 96.31 51 C 1 +ATOM 2427 C CB . LEU C 3 51 ? -6.807 4.790 -16.300 1.00 98.07 51 C 1 +ATOM 2428 C CG . LEU C 3 51 ? -7.529 6.143 -16.282 1.00 97.08 51 C 1 +ATOM 2429 C CD1 . LEU C 3 51 ? -6.881 7.015 -17.356 1.00 96.18 51 C 1 +ATOM 2430 C CD2 . LEU C 3 51 ? -9.016 6.002 -16.585 1.00 95.93 51 C 1 +ATOM 2431 N N . ILE C 3 52 ? -5.176 2.511 -15.215 1.00 97.48 52 C 1 +ATOM 2432 C CA . ILE C 3 52 ? -4.216 1.435 -15.449 1.00 97.48 52 C 1 +ATOM 2433 C C . ILE C 3 52 ? -3.382 1.287 -14.186 1.00 97.38 52 C 1 +ATOM 2434 O O . ILE C 3 52 ? -2.853 2.270 -13.669 1.00 96.87 52 C 1 +ATOM 2435 C CB . ILE C 3 52 ? -3.307 1.768 -16.653 1.00 97.18 52 C 1 +ATOM 2436 C CG1 . ILE C 3 52 ? -4.060 2.014 -17.983 1.00 95.43 52 C 1 +ATOM 2437 C CG2 . ILE C 3 52 ? -2.243 0.679 -16.854 1.00 96.29 52 C 1 +ATOM 2438 C CD1 . ILE C 3 52 ? -4.761 0.784 -18.578 1.00 88.90 52 C 1 +ATOM 2439 N N . TYR C 3 53 ? -3.217 0.043 -13.717 1.00 96.04 53 C 1 +ATOM 2440 C CA . TYR C 3 53 ? -2.298 -0.288 -12.639 1.00 95.13 53 C 1 +ATOM 2441 C C . TYR C 3 53 ? -1.183 -1.192 -13.141 1.00 95.05 53 C 1 +ATOM 2442 O O . TYR C 3 53 ? -1.321 -1.866 -14.165 1.00 94.24 53 C 1 +ATOM 2443 C CB . TYR C 3 53 ? -3.068 -0.888 -11.453 1.00 94.05 53 C 1 +ATOM 2444 C CG . TYR C 3 53 ? -3.760 -2.197 -11.748 1.00 93.19 53 C 1 +ATOM 2445 C CD1 . TYR C 3 53 ? -5.079 -2.214 -12.276 1.00 92.38 53 C 1 +ATOM 2446 C CD2 . TYR C 3 53 ? -3.121 -3.426 -11.489 1.00 91.77 53 C 1 +ATOM 2447 C CE1 . TYR C 3 53 ? -5.726 -3.417 -12.541 1.00 90.80 53 C 1 +ATOM 2448 C CE2 . TYR C 3 53 ? -3.766 -4.644 -11.757 1.00 90.64 53 C 1 +ATOM 2449 C CZ . TYR C 3 53 ? -5.068 -4.632 -12.279 1.00 90.11 53 C 1 +ATOM 2450 O OH . TYR C 3 53 ? -5.696 -5.824 -12.546 1.00 87.71 53 C 1 +ATOM 2451 N N . LEU C 3 54 ? -0.044 -1.194 -12.458 1.00 94.30 54 C 1 +ATOM 2452 C CA . LEU C 3 54 ? 1.146 -1.989 -12.782 1.00 93.86 54 C 1 +ATOM 2453 C C . LEU C 3 54 ? 1.530 -1.897 -14.275 1.00 94.08 54 C 1 +ATOM 2454 O O . LEU C 3 54 ? 1.754 -2.895 -14.943 1.00 92.98 54 C 1 +ATOM 2455 C CB . LEU C 3 54 ? 0.959 -3.424 -12.268 1.00 92.54 54 C 1 +ATOM 2456 C CG . LEU C 3 54 ? 0.812 -3.549 -10.737 1.00 90.80 54 C 1 +ATOM 2457 C CD1 . LEU C 3 54 ? 0.479 -4.992 -10.368 1.00 89.34 54 C 1 +ATOM 2458 C CD2 . LEU C 3 54 ? 2.099 -3.168 -9.998 1.00 88.76 54 C 1 +ATOM 2459 N N . ALA C 3 55 ? 1.588 -0.682 -14.777 1.00 95.05 55 C 1 +ATOM 2460 C CA . ALA C 3 55 ? 1.906 -0.273 -16.145 1.00 95.64 55 C 1 +ATOM 2461 C C . ALA C 3 55 ? 0.916 -0.681 -17.246 1.00 96.08 55 C 1 +ATOM 2462 O O . ALA C 3 55 ? 0.764 0.088 -18.198 1.00 95.41 55 C 1 +ATOM 2463 C CB . ALA C 3 55 ? 3.337 -0.682 -16.487 1.00 95.13 55 C 1 +ATOM 2464 N N . SER C 3 56 ? 0.269 -1.847 -17.158 1.00 94.52 56 C 1 +ATOM 2465 C CA . SER C 3 56 ? -0.476 -2.408 -18.300 1.00 93.99 56 C 1 +ATOM 2466 C C . SER C 3 56 ? -1.822 -3.056 -17.959 1.00 94.11 56 C 1 +ATOM 2467 O O . SER C 3 56 ? -2.566 -3.411 -18.873 1.00 93.28 56 C 1 +ATOM 2468 C CB . SER C 3 56 ? 0.411 -3.409 -19.032 1.00 92.58 56 C 1 +ATOM 2469 O OG . SER C 3 56 ? 0.766 -4.483 -18.185 1.00 89.01 56 C 1 +ATOM 2470 N N . TYR C 3 57 ? -2.160 -3.226 -16.693 1.00 93.31 57 C 1 +ATOM 2471 C CA . TYR C 3 57 ? -3.421 -3.840 -16.283 1.00 93.23 57 C 1 +ATOM 2472 C C . TYR C 3 57 ? -4.546 -2.797 -16.282 1.00 94.24 57 C 1 +ATOM 2473 O O . TYR C 3 57 ? -4.472 -1.799 -15.577 1.00 94.05 57 C 1 +ATOM 2474 C CB . TYR C 3 57 ? -3.273 -4.515 -14.917 1.00 91.84 57 C 1 +ATOM 2475 C CG . TYR C 3 57 ? -2.304 -5.676 -14.915 1.00 90.19 57 C 1 +ATOM 2476 C CD1 . TYR C 3 57 ? -2.761 -6.996 -15.134 1.00 87.53 57 C 1 +ATOM 2477 C CD2 . TYR C 3 57 ? -0.929 -5.457 -14.719 1.00 87.00 57 C 1 +ATOM 2478 C CE1 . TYR C 3 57 ? -1.861 -8.063 -15.149 1.00 85.09 57 C 1 +ATOM 2479 C CE2 . TYR C 3 57 ? -0.018 -6.528 -14.741 1.00 84.83 57 C 1 +ATOM 2480 C CZ . TYR C 3 57 ? -0.495 -7.829 -14.955 1.00 85.12 57 C 1 +ATOM 2481 O OH . TYR C 3 57 ? 0.398 -8.880 -14.976 1.00 81.92 57 C 1 +ATOM 2482 N N . LEU C 3 58 ? -5.585 -3.048 -17.067 1.00 93.66 58 C 1 +ATOM 2483 C CA . LEU C 3 58 ? -6.759 -2.181 -17.137 1.00 94.10 58 C 1 +ATOM 2484 C C . LEU C 3 58 ? -7.616 -2.347 -15.877 1.00 93.92 58 C 1 +ATOM 2485 O O . LEU C 3 58 ? -8.009 -3.465 -15.542 1.00 92.70 58 C 1 +ATOM 2486 C CB . LEU C 3 58 ? -7.540 -2.526 -18.415 1.00 93.87 58 C 1 +ATOM 2487 C CG . LEU C 3 58 ? -8.716 -1.575 -18.717 1.00 93.15 58 C 1 +ATOM 2488 C CD1 . LEU C 3 58 ? -8.226 -0.186 -19.100 1.00 91.99 58 C 1 +ATOM 2489 C CD2 . LEU C 3 58 ? -9.526 -2.124 -19.895 1.00 91.29 58 C 1 +ATOM 2490 N N . GLU C 3 59 ? -7.943 -1.247 -15.222 1.00 94.23 59 C 1 +ATOM 2491 C CA . GLU C 3 59 ? -8.816 -1.255 -14.060 1.00 94.78 59 C 1 +ATOM 2492 C C . GLU C 3 59 ? -10.260 -1.623 -14.441 1.00 94.90 59 C 1 +ATOM 2493 O O . GLU C 3 59 ? -10.746 -1.354 -15.545 1.00 94.49 59 C 1 +ATOM 2494 C CB . GLU C 3 59 ? -8.713 0.093 -13.324 1.00 94.43 59 C 1 +ATOM 2495 C CG . GLU C 3 59 ? -9.639 0.266 -12.095 1.00 93.20 59 C 1 +ATOM 2496 C CD . GLU C 3 59 ? -9.516 -0.844 -11.039 1.00 93.09 59 C 1 +ATOM 2497 O OE1 . GLU C 3 59 ? -10.468 -0.947 -10.233 1.00 89.85 59 C 1 +ATOM 2498 O OE2 . GLU C 3 59 ? -8.544 -1.621 -11.077 1.00 90.26 59 C 1 +ATOM 2499 N N . SER C 3 60 ? -10.968 -2.264 -13.510 1.00 93.66 60 C 1 +ATOM 2500 C CA . SER C 3 60 ? -12.339 -2.696 -13.736 1.00 93.00 60 C 1 +ATOM 2501 C C . SER C 3 60 ? -13.269 -1.511 -14.037 1.00 93.75 60 C 1 +ATOM 2502 O O . SER C 3 60 ? -13.271 -0.486 -13.361 1.00 92.16 60 C 1 +ATOM 2503 C CB . SER C 3 60 ? -12.848 -3.476 -12.523 1.00 90.66 60 C 1 +ATOM 2504 O OG . SER C 3 60 ? -14.104 -4.058 -12.822 1.00 78.49 60 C 1 +ATOM 2505 N N . GLY C 3 61 ? -14.078 -1.657 -15.077 1.00 94.03 61 C 1 +ATOM 2506 C CA . GLY C 3 61 ? -15.004 -0.614 -15.512 1.00 94.55 61 C 1 +ATOM 2507 C C . GLY C 3 61 ? -14.363 0.548 -16.282 1.00 95.99 61 C 1 +ATOM 2508 O O . GLY C 3 61 ? -15.067 1.496 -16.634 1.00 95.09 61 C 1 +ATOM 2509 N N . VAL C 3 62 ? -13.058 0.493 -16.563 1.00 96.48 62 C 1 +ATOM 2510 C CA . VAL C 3 62 ? -12.388 1.430 -17.476 1.00 97.29 62 C 1 +ATOM 2511 C C . VAL C 3 62 ? -12.571 0.936 -18.917 1.00 97.55 62 C 1 +ATOM 2512 O O . VAL C 3 62 ? -12.385 -0.247 -19.189 1.00 97.04 62 C 1 +ATOM 2513 C CB . VAL C 3 62 ? -10.908 1.620 -17.110 1.00 97.28 62 C 1 +ATOM 2514 C CG1 . VAL C 3 62 ? -10.211 2.600 -18.053 1.00 96.22 62 C 1 +ATOM 2515 C CG2 . VAL C 3 62 ? -10.786 2.181 -15.682 1.00 96.16 62 C 1 +ATOM 2516 N N . PRO C 3 63 ? -12.939 1.809 -19.876 1.00 97.64 63 C 1 +ATOM 2517 C CA . PRO C 3 63 ? -13.126 1.411 -21.263 1.00 97.63 63 C 1 +ATOM 2518 C C . PRO C 3 63 ? -11.855 0.841 -21.910 1.00 97.70 63 C 1 +ATOM 2519 O O . PRO C 3 63 ? -10.769 1.372 -21.719 1.00 97.21 63 C 1 +ATOM 2520 C CB . PRO C 3 63 ? -13.606 2.667 -21.996 1.00 97.31 63 C 1 +ATOM 2521 C CG . PRO C 3 63 ? -14.238 3.507 -20.897 1.00 95.80 63 C 1 +ATOM 2522 C CD . PRO C 3 63 ? -13.366 3.194 -19.689 1.00 97.49 63 C 1 +ATOM 2523 N N . ALA C 3 64 ? -12.002 -0.164 -22.779 1.00 97.21 64 C 1 +ATOM 2524 C CA . ALA C 3 64 ? -10.881 -0.842 -23.438 1.00 97.17 64 C 1 +ATOM 2525 C C . ALA C 3 64 ? -10.063 0.045 -24.406 1.00 97.58 64 C 1 +ATOM 2526 O O . ALA C 3 64 ? -8.989 -0.362 -24.839 1.00 96.36 64 C 1 +ATOM 2527 C CB . ALA C 3 64 ? -11.439 -2.077 -24.160 1.00 95.56 64 C 1 +ATOM 2528 N N . ARG C 3 65 ? -10.531 1.244 -24.725 1.00 98.05 65 C 1 +ATOM 2529 C CA . ARG C 3 65 ? -9.756 2.237 -25.493 1.00 98.18 65 C 1 +ATOM 2530 C C . ARG C 3 65 ? -8.519 2.743 -24.752 1.00 98.35 65 C 1 +ATOM 2531 O O . ARG C 3 65 ? -7.574 3.201 -25.398 1.00 97.99 65 C 1 +ATOM 2532 C CB . ARG C 3 65 ? -10.665 3.403 -25.941 1.00 97.50 65 C 1 +ATOM 2533 C CG . ARG C 3 65 ? -11.217 4.260 -24.797 1.00 95.80 65 C 1 +ATOM 2534 C CD . ARG C 3 65 ? -12.060 5.419 -25.345 1.00 95.91 65 C 1 +ATOM 2535 N NE . ARG C 3 65 ? -12.636 6.240 -24.288 1.00 94.50 65 C 1 +ATOM 2536 C CZ . ARG C 3 65 ? -13.828 6.117 -23.718 1.00 96.12 65 C 1 +ATOM 2537 N NH1 . ARG C 3 65 ? -14.651 5.158 -24.019 1.00 87.71 65 C 1 +ATOM 2538 N NH2 . ARG C 3 65 ? -14.203 6.988 -22.832 1.00 90.53 65 C 1 +ATOM 2539 N N . PHE C 3 66 ? -8.499 2.623 -23.425 1.00 98.26 66 C 1 +ATOM 2540 C CA . PHE C 3 66 ? -7.324 2.911 -22.613 1.00 98.22 66 C 1 +ATOM 2541 C C . PHE C 3 66 ? -6.398 1.695 -22.564 1.00 98.04 66 C 1 +ATOM 2542 O O . PHE C 3 66 ? -6.838 0.576 -22.309 1.00 97.37 66 C 1 +ATOM 2543 C CB . PHE C 3 66 ? -7.730 3.336 -21.198 1.00 98.33 66 C 1 +ATOM 2544 C CG . PHE C 3 66 ? -8.488 4.645 -21.153 1.00 98.38 66 C 1 +ATOM 2545 C CD1 . PHE C 3 66 ? -7.791 5.865 -21.048 1.00 97.67 66 C 1 +ATOM 2546 C CD2 . PHE C 3 66 ? -9.892 4.651 -21.215 1.00 97.67 66 C 1 +ATOM 2547 C CE1 . PHE C 3 66 ? -8.493 7.072 -21.013 1.00 97.40 66 C 1 +ATOM 2548 C CE2 . PHE C 3 66 ? -10.598 5.871 -21.184 1.00 97.33 66 C 1 +ATOM 2549 C CZ . PHE C 3 66 ? -9.895 7.078 -21.084 1.00 97.70 66 C 1 +ATOM 2550 N N . SER C 3 67 ? -5.109 1.915 -22.776 1.00 98.19 67 C 1 +ATOM 2551 C CA . SER C 3 67 ? -4.081 0.887 -22.609 1.00 98.03 67 C 1 +ATOM 2552 C C . SER C 3 67 ? -2.787 1.502 -22.097 1.00 98.24 67 C 1 +ATOM 2553 O O . SER C 3 67 ? -2.454 2.642 -22.415 1.00 98.01 67 C 1 +ATOM 2554 C CB . SER C 3 67 ? -3.852 0.123 -23.919 1.00 97.35 67 C 1 +ATOM 2555 O OG . SER C 3 67 ? -3.469 0.994 -24.965 1.00 93.56 67 C 1 +ATOM 2556 N N . GLY C 3 68 ? -2.042 0.739 -21.300 1.00 97.93 68 C 1 +ATOM 2557 C CA . GLY C 3 68 ? -0.743 1.129 -20.777 1.00 97.57 68 C 1 +ATOM 2558 C C . GLY C 3 68 ? 0.343 0.166 -21.237 1.00 97.12 68 C 1 +ATOM 2559 O O . GLY C 3 68 ? 0.111 -1.039 -21.371 1.00 95.82 68 C 1 +ATOM 2560 N N . SER C 3 69 ? 1.546 0.693 -21.474 1.00 97.13 69 C 1 +ATOM 2561 C CA . SER C 3 69 ? 2.713 -0.090 -21.847 1.00 97.19 69 C 1 +ATOM 2562 C C . SER C 3 69 ? 3.990 0.525 -21.280 1.00 97.41 69 C 1 +ATOM 2563 O O . SER C 3 69 ? 3.987 1.647 -20.770 1.00 96.83 69 C 1 +ATOM 2564 C CB . SER C 3 69 ? 2.795 -0.221 -23.379 1.00 96.17 69 C 1 +ATOM 2565 O OG . SER C 3 69 ? 3.002 1.038 -23.987 1.00 89.61 69 C 1 +ATOM 2566 N N . GLY C 3 70 ? 5.097 -0.228 -21.378 1.00 96.23 70 C 1 +ATOM 2567 C CA . GLY C 3 70 ? 6.415 0.208 -20.936 1.00 95.77 70 C 1 +ATOM 2568 C C . GLY C 3 70 ? 6.952 -0.602 -19.760 1.00 95.24 70 C 1 +ATOM 2569 O O . GLY C 3 70 ? 6.261 -1.426 -19.168 1.00 92.46 70 C 1 +ATOM 2570 N N . SER C 3 71 ? 8.233 -0.371 -19.460 1.00 93.23 71 C 1 +ATOM 2571 C CA . SER C 3 71 ? 8.949 -1.004 -18.354 1.00 92.36 71 C 1 +ATOM 2572 C C . SER C 3 71 ? 10.183 -0.179 -17.982 1.00 92.84 71 C 1 +ATOM 2573 O O . SER C 3 71 ? 10.629 0.680 -18.739 1.00 89.05 71 C 1 +ATOM 2574 C CB . SER C 3 71 ? 9.346 -2.438 -18.719 1.00 88.34 71 C 1 +ATOM 2575 O OG . SER C 3 71 ? 10.263 -2.467 -19.802 1.00 81.66 71 C 1 +ATOM 2576 N N . GLY C 3 72 ? 10.746 -0.460 -16.804 1.00 91.51 72 C 1 +ATOM 2577 C CA . GLY C 3 72 ? 11.948 0.237 -16.340 1.00 92.37 72 C 1 +ATOM 2578 C C . GLY C 3 72 ? 11.677 1.700 -16.017 1.00 94.03 72 C 1 +ATOM 2579 O O . GLY C 3 72 ? 11.204 2.009 -14.921 1.00 91.94 72 C 1 +ATOM 2580 N N . THR C 3 73 ? 12.002 2.595 -16.957 1.00 95.82 73 C 1 +ATOM 2581 C CA . THR C 3 73 ? 11.880 4.046 -16.788 1.00 96.62 73 C 1 +ATOM 2582 C C . THR C 3 73 ? 10.863 4.701 -17.710 1.00 97.23 73 C 1 +ATOM 2583 O O . THR C 3 73 ? 10.399 5.787 -17.389 1.00 96.24 73 C 1 +ATOM 2584 C CB . THR C 3 73 ? 13.227 4.754 -17.007 1.00 95.78 73 C 1 +ATOM 2585 O OG1 . THR C 3 73 ? 13.820 4.374 -18.230 1.00 92.13 73 C 1 +ATOM 2586 C CG2 . THR C 3 73 ? 14.222 4.404 -15.897 1.00 91.24 73 C 1 +ATOM 2587 N N . ASP C 3 74 ? 10.509 4.075 -18.818 1.00 96.89 74 C 1 +ATOM 2588 C CA . ASP C 3 74 ? 9.725 4.699 -19.883 1.00 97.02 74 C 1 +ATOM 2589 C C . ASP C 3 74 ? 8.369 4.001 -20.027 1.00 97.39 74 C 1 +ATOM 2590 O O . ASP C 3 74 ? 8.290 2.798 -20.305 1.00 96.15 74 C 1 +ATOM 2591 C CB . ASP C 3 74 ? 10.532 4.722 -21.185 1.00 95.80 74 C 1 +ATOM 2592 C CG . ASP C 3 74 ? 11.818 5.554 -21.037 1.00 86.83 74 C 1 +ATOM 2593 O OD1 . ASP C 3 74 ? 11.746 6.792 -21.154 1.00 79.65 74 C 1 +ATOM 2594 O OD2 . ASP C 3 74 ? 12.885 4.970 -20.746 1.00 78.29 74 C 1 +ATOM 2595 N N . PHE C 3 75 ? 7.304 4.764 -19.835 1.00 98.04 75 C 1 +ATOM 2596 C CA . PHE C 3 75 ? 5.930 4.278 -19.827 1.00 98.24 75 C 1 +ATOM 2597 C C . PHE C 3 75 ? 5.043 5.136 -20.716 1.00 98.38 75 C 1 +ATOM 2598 O O . PHE C 3 75 ? 5.246 6.347 -20.856 1.00 98.06 75 C 1 +ATOM 2599 C CB . PHE C 3 75 ? 5.395 4.243 -18.394 1.00 98.01 75 C 1 +ATOM 2600 C CG . PHE C 3 75 ? 6.181 3.336 -17.479 1.00 97.88 75 C 1 +ATOM 2601 C CD1 . PHE C 3 75 ? 5.834 1.981 -17.349 1.00 97.04 75 C 1 +ATOM 2602 C CD2 . PHE C 3 75 ? 7.297 3.835 -16.786 1.00 97.03 75 C 1 +ATOM 2603 C CE1 . PHE C 3 75 ? 6.591 1.137 -16.534 1.00 96.24 75 C 1 +ATOM 2604 C CE2 . PHE C 3 75 ? 8.063 2.988 -15.971 1.00 96.24 75 C 1 +ATOM 2605 C CZ . PHE C 3 75 ? 7.713 1.639 -15.844 1.00 96.32 75 C 1 +ATOM 2606 N N . THR C 3 76 ? 4.017 4.507 -21.288 1.00 98.40 76 C 1 +ATOM 2607 C CA . THR C 3 76 ? 3.074 5.161 -22.192 1.00 98.42 76 C 1 +ATOM 2608 C C . THR C 3 76 ? 1.642 4.795 -21.827 1.00 98.42 76 C 1 +ATOM 2609 O O . THR C 3 76 ? 1.324 3.622 -21.651 1.00 97.93 76 C 1 +ATOM 2610 C CB . THR C 3 76 ? 3.386 4.776 -23.645 1.00 97.98 76 C 1 +ATOM 2611 O OG1 . THR C 3 76 ? 4.715 5.111 -23.957 1.00 92.54 76 C 1 +ATOM 2612 C CG2 . THR C 3 76 ? 2.510 5.513 -24.648 1.00 92.64 76 C 1 +ATOM 2613 N N . LEU C 3 77 ? 0.780 5.787 -21.752 1.00 98.52 77 C 1 +ATOM 2614 C CA . LEU C 3 77 ? -0.667 5.634 -21.776 1.00 98.52 77 C 1 +ATOM 2615 C C . LEU C 3 77 ? -1.174 5.960 -23.176 1.00 98.57 77 C 1 +ATOM 2616 O O . LEU C 3 77 ? -0.867 7.025 -23.709 1.00 98.24 77 C 1 +ATOM 2617 C CB . LEU C 3 77 ? -1.303 6.539 -20.706 1.00 98.48 77 C 1 +ATOM 2618 C CG . LEU C 3 77 ? -2.848 6.507 -20.669 1.00 98.07 77 C 1 +ATOM 2619 C CD1 . LEU C 3 77 ? -3.373 5.167 -20.166 1.00 97.27 77 C 1 +ATOM 2620 C CD2 . LEU C 3 77 ? -3.363 7.599 -19.734 1.00 97.20 77 C 1 +ATOM 2621 N N . THR C 3 78 ? -1.961 5.061 -23.762 1.00 98.47 78 C 1 +ATOM 2622 C CA . THR C 3 78 ? -2.588 5.269 -25.067 1.00 98.32 78 C 1 +ATOM 2623 C C . THR C 3 78 ? -4.106 5.262 -24.921 1.00 98.38 78 C 1 +ATOM 2624 O O . THR C 3 78 ? -4.661 4.358 -24.313 1.00 98.01 78 C 1 +ATOM 2625 C CB . THR C 3 78 ? -2.129 4.196 -26.071 1.00 98.05 78 C 1 +ATOM 2626 O OG1 . THR C 3 78 ? -0.733 4.197 -26.180 1.00 95.09 78 C 1 +ATOM 2627 C CG2 . THR C 3 78 ? -2.682 4.434 -27.469 1.00 94.80 78 C 1 +ATOM 2628 N N . ILE C 3 79 ? -4.757 6.248 -25.532 1.00 98.25 79 C 1 +ATOM 2629 C CA . ILE C 3 79 ? -6.205 6.281 -25.740 1.00 98.20 79 C 1 +ATOM 2630 C C . ILE C 3 79 ? -6.424 6.114 -27.245 1.00 98.11 79 C 1 +ATOM 2631 O O . ILE C 3 79 ? -6.005 6.965 -28.024 1.00 97.54 79 C 1 +ATOM 2632 C CB . ILE C 3 79 ? -6.838 7.582 -25.201 1.00 98.07 79 C 1 +ATOM 2633 C CG1 . ILE C 3 79 ? -6.335 7.933 -23.778 1.00 97.50 79 C 1 +ATOM 2634 C CG2 . ILE C 3 79 ? -8.366 7.430 -25.237 1.00 97.40 79 C 1 +ATOM 2635 C CD1 . ILE C 3 79 ? -6.817 9.292 -23.255 1.00 96.31 79 C 1 +ATOM 2636 N N . SER C 3 80 ? -7.000 4.987 -27.659 1.00 98.11 80 C 1 +ATOM 2637 C CA . SER C 3 80 ? -7.021 4.599 -29.077 1.00 97.92 80 C 1 +ATOM 2638 C C . SER C 3 80 ? -7.873 5.519 -29.955 1.00 97.95 80 C 1 +ATOM 2639 O O . SER C 3 80 ? -7.508 5.765 -31.102 1.00 96.67 80 C 1 +ATOM 2640 C CB . SER C 3 80 ? -7.488 3.150 -29.231 1.00 97.30 80 C 1 +ATOM 2641 O OG . SER C 3 80 ? -8.770 2.961 -28.669 1.00 92.44 80 C 1 +ATOM 2642 N N . SER C 3 81 ? -8.981 6.010 -29.408 1.00 97.91 81 C 1 +ATOM 2643 C CA . SER C 3 81 ? -9.904 6.952 -30.025 1.00 97.95 81 C 1 +ATOM 2644 C C . SER C 3 81 ? -10.534 7.787 -28.916 1.00 97.93 81 C 1 +ATOM 2645 O O . SER C 3 81 ? -11.199 7.220 -28.047 1.00 96.90 81 C 1 +ATOM 2646 C CB . SER C 3 81 ? -10.987 6.183 -30.793 1.00 97.06 81 C 1 +ATOM 2647 O OG . SER C 3 81 ? -11.860 7.070 -31.440 1.00 89.19 81 C 1 +ATOM 2648 N N . LEU C 3 82 ? -10.268 9.084 -28.899 1.00 97.81 82 C 1 +ATOM 2649 C CA . LEU C 3 82 ? -10.739 9.978 -27.853 1.00 97.82 82 C 1 +ATOM 2650 C C . LEU C 3 82 ? -12.259 10.150 -27.917 1.00 97.98 82 C 1 +ATOM 2651 O O . LEU C 3 82 ? -12.802 10.557 -28.943 1.00 97.08 82 C 1 +ATOM 2652 C CB . LEU C 3 82 ? -10.058 11.344 -27.978 1.00 97.01 82 C 1 +ATOM 2653 C CG . LEU C 3 82 ? -8.630 11.377 -27.410 1.00 93.27 82 C 1 +ATOM 2654 C CD1 . LEU C 3 82 ? -7.933 12.656 -27.874 1.00 91.80 82 C 1 +ATOM 2655 C CD2 . LEU C 3 82 ? -8.621 11.365 -25.883 1.00 91.74 82 C 1 +ATOM 2656 N N . GLU C 3 83 ? -12.911 9.927 -26.786 1.00 97.82 83 C 1 +ATOM 2657 C CA . GLU C 3 83 ? -14.313 10.280 -26.591 1.00 97.63 83 C 1 +ATOM 2658 C C . GLU C 3 83 ? -14.426 11.640 -25.876 1.00 97.60 83 C 1 +ATOM 2659 O O . GLU C 3 83 ? -13.490 12.065 -25.193 1.00 96.78 83 C 1 +ATOM 2660 C CB . GLU C 3 83 ? -15.015 9.169 -25.798 1.00 97.13 83 C 1 +ATOM 2661 C CG . GLU C 3 83 ? -15.102 7.827 -26.556 1.00 93.12 83 C 1 +ATOM 2662 C CD . GLU C 3 83 ? -16.006 7.855 -27.793 1.00 90.48 83 C 1 +ATOM 2663 O OE1 . GLU C 3 83 ? -15.857 6.940 -28.633 1.00 81.91 83 C 1 +ATOM 2664 O OE2 . GLU C 3 83 ? -16.853 8.770 -27.906 1.00 84.03 83 C 1 +ATOM 2665 N N . PRO C 3 84 ? -15.576 12.328 -25.966 1.00 97.08 84 C 1 +ATOM 2666 C CA . PRO C 3 84 ? -15.768 13.618 -25.312 1.00 96.75 84 C 1 +ATOM 2667 C C . PRO C 3 84 ? -15.479 13.616 -23.803 1.00 96.83 84 C 1 +ATOM 2668 O O . PRO C 3 84 ? -15.012 14.610 -23.253 1.00 95.87 84 C 1 +ATOM 2669 C CB . PRO C 3 84 ? -17.227 13.998 -25.587 1.00 95.94 84 C 1 +ATOM 2670 C CG . PRO C 3 84 ? -17.523 13.293 -26.906 1.00 94.14 84 C 1 +ATOM 2671 C CD . PRO C 3 84 ? -16.730 11.992 -26.793 1.00 96.35 84 C 1 +ATOM 2672 N N . GLU C 3 85 ? -15.729 12.496 -23.112 1.00 97.23 85 C 1 +ATOM 2673 C CA . GLU C 3 85 ? -15.451 12.352 -21.689 1.00 96.96 85 C 1 +ATOM 2674 C C . GLU C 3 85 ? -13.966 12.130 -21.339 1.00 97.20 85 C 1 +ATOM 2675 O O . GLU C 3 85 ? -13.635 12.120 -20.157 1.00 96.37 85 C 1 +ATOM 2676 C CB . GLU C 3 85 ? -16.322 11.267 -21.046 1.00 95.37 85 C 1 +ATOM 2677 C CG . GLU C 3 85 ? -16.025 9.838 -21.520 1.00 88.81 85 C 1 +ATOM 2678 C CD . GLU C 3 85 ? -16.898 9.384 -22.696 1.00 86.45 85 C 1 +ATOM 2679 O OE1 . GLU C 3 85 ? -17.107 8.148 -22.778 1.00 80.38 85 C 1 +ATOM 2680 O OE2 . GLU C 3 85 ? -17.361 10.245 -23.468 1.00 82.50 85 C 1 +ATOM 2681 N N . ASP C 3 86 ? -13.077 11.960 -22.331 1.00 97.44 86 C 1 +ATOM 2682 C CA . ASP C 3 86 ? -11.649 11.706 -22.130 1.00 97.69 86 C 1 +ATOM 2683 C C . ASP C 3 86 ? -10.821 12.998 -22.025 1.00 97.77 86 C 1 +ATOM 2684 O O . ASP C 3 86 ? -9.653 12.939 -21.634 1.00 96.95 86 C 1 +ATOM 2685 C CB . ASP C 3 86 ? -11.095 10.807 -23.243 1.00 97.54 86 C 1 +ATOM 2686 C CG . ASP C 3 86 ? -11.767 9.439 -23.311 1.00 97.46 86 C 1 +ATOM 2687 O OD1 . ASP C 3 86 ? -12.279 8.938 -22.286 1.00 96.04 86 C 1 +ATOM 2688 O OD2 . ASP C 3 86 ? -11.745 8.822 -24.400 1.00 96.15 86 C 1 +ATOM 2689 N N . PHE C 3 87 ? -11.390 14.157 -22.326 1.00 97.12 87 C 1 +ATOM 2690 C CA . PHE C 3 87 ? -10.727 15.444 -22.134 1.00 97.02 87 C 1 +ATOM 2691 C C . PHE C 3 87 ? -10.616 15.767 -20.640 1.00 96.78 87 C 1 +ATOM 2692 O O . PHE C 3 87 ? -11.577 16.119 -19.965 1.00 95.12 87 C 1 +ATOM 2693 C CB . PHE C 3 87 ? -11.434 16.537 -22.948 1.00 96.25 87 C 1 +ATOM 2694 C CG . PHE C 3 87 ? -11.366 16.284 -24.442 1.00 94.50 87 C 1 +ATOM 2695 C CD1 . PHE C 3 87 ? -10.190 16.566 -25.152 1.00 90.50 87 C 1 +ATOM 2696 C CD2 . PHE C 3 87 ? -12.449 15.695 -25.111 1.00 90.63 87 C 1 +ATOM 2697 C CE1 . PHE C 3 87 ? -10.098 16.283 -26.519 1.00 88.78 87 C 1 +ATOM 2698 C CE2 . PHE C 3 87 ? -12.365 15.402 -26.478 1.00 87.74 87 C 1 +ATOM 2699 C CZ . PHE C 3 87 ? -11.187 15.693 -27.181 1.00 88.84 87 C 1 +ATOM 2700 N N . ALA C 3 88 ? -9.410 15.573 -20.105 1.00 97.90 88 C 1 +ATOM 2701 C CA . ALA C 3 88 ? -9.093 15.605 -18.693 1.00 97.91 88 C 1 +ATOM 2702 C C . ALA C 3 88 ? -7.581 15.779 -18.479 1.00 98.10 88 C 1 +ATOM 2703 O O . ALA C 3 88 ? -6.796 15.821 -19.431 1.00 97.61 88 C 1 +ATOM 2704 C CB . ALA C 3 88 ? -9.588 14.282 -18.072 1.00 97.35 88 C 1 +ATOM 2705 N N . VAL C 3 89 ? -7.143 15.826 -17.219 1.00 98.01 89 C 1 +ATOM 2706 C CA . VAL C 3 89 ? -5.726 15.725 -16.855 1.00 98.18 89 C 1 +ATOM 2707 C C . VAL C 3 89 ? -5.402 14.278 -16.485 1.00 98.23 89 C 1 +ATOM 2708 O O . VAL C 3 89 ? -6.135 13.644 -15.725 1.00 98.07 89 C 1 +ATOM 2709 C CB . VAL C 3 89 ? -5.340 16.705 -15.738 1.00 97.87 89 C 1 +ATOM 2710 C CG1 . VAL C 3 89 ? -3.831 16.687 -15.501 1.00 96.60 89 C 1 +ATOM 2711 C CG2 . VAL C 3 89 ? -5.735 18.143 -16.091 1.00 96.61 89 C 1 +ATOM 2712 N N . TYR C 3 90 ? -4.284 13.759 -16.999 1.00 98.46 90 C 1 +ATOM 2713 C CA . TYR C 3 90 ? -3.794 12.410 -16.746 1.00 98.51 90 C 1 +ATOM 2714 C C . TYR C 3 90 ? -2.502 12.469 -15.940 1.00 98.55 90 C 1 +ATOM 2715 O O . TYR C 3 90 ? -1.587 13.212 -16.293 1.00 98.12 90 C 1 +ATOM 2716 C CB . TYR C 3 90 ? -3.595 11.679 -18.076 1.00 98.59 90 C 1 +ATOM 2717 C CG . TYR C 3 90 ? -4.888 11.439 -18.809 1.00 98.63 90 C 1 +ATOM 2718 C CD1 . TYR C 3 90 ? -5.588 10.239 -18.629 1.00 98.35 90 C 1 +ATOM 2719 C CD2 . TYR C 3 90 ? -5.431 12.436 -19.648 1.00 98.36 90 C 1 +ATOM 2720 C CE1 . TYR C 3 90 ? -6.818 10.025 -19.267 1.00 98.19 90 C 1 +ATOM 2721 C CE2 . TYR C 3 90 ? -6.663 12.235 -20.280 1.00 98.14 90 C 1 +ATOM 2722 C CZ . TYR C 3 90 ? -7.353 11.032 -20.086 1.00 98.30 90 C 1 +ATOM 2723 O OH . TYR C 3 90 ? -8.567 10.832 -20.685 1.00 97.82 90 C 1 +ATOM 2724 N N . TYR C 3 91 ? -2.404 11.668 -14.882 1.00 98.60 91 C 1 +ATOM 2725 C CA . TYR C 3 91 ? -1.232 11.567 -14.024 1.00 98.67 91 C 1 +ATOM 2726 C C . TYR C 3 91 ? -0.692 10.140 -14.042 1.00 98.63 91 C 1 +ATOM 2727 O O . TYR C 3 91 ? -1.462 9.193 -13.905 1.00 98.49 91 C 1 +ATOM 2728 C CB . TYR C 3 91 ? -1.583 11.993 -12.598 1.00 98.49 91 C 1 +ATOM 2729 C CG . TYR C 3 91 ? -2.008 13.437 -12.470 1.00 98.34 91 C 1 +ATOM 2730 C CD1 . TYR C 3 91 ? -1.042 14.448 -12.340 1.00 97.69 91 C 1 +ATOM 2731 C CD2 . TYR C 3 91 ? -3.377 13.787 -12.489 1.00 97.65 91 C 1 +ATOM 2732 C CE1 . TYR C 3 91 ? -1.422 15.796 -12.227 1.00 97.04 91 C 1 +ATOM 2733 C CE2 . TYR C 3 91 ? -3.769 15.138 -12.382 1.00 97.03 91 C 1 +ATOM 2734 C CZ . TYR C 3 91 ? -2.784 16.132 -12.252 1.00 97.15 91 C 1 +ATOM 2735 O OH . TYR C 3 91 ? -3.161 17.452 -12.162 1.00 95.90 91 C 1 +ATOM 2736 N N . CYS C 3 92 ? 0.634 9.993 -14.123 1.00 98.67 92 C 1 +ATOM 2737 C CA . CYS C 3 92 ? 1.292 8.763 -13.715 1.00 98.63 92 C 1 +ATOM 2738 C C . CYS C 3 92 ? 1.713 8.857 -12.243 1.00 98.56 92 C 1 +ATOM 2739 O O . CYS C 3 92 ? 1.934 9.950 -11.716 1.00 98.16 92 C 1 +ATOM 2740 C CB . CYS C 3 92 ? 2.456 8.417 -14.657 1.00 98.25 92 C 1 +ATOM 2741 S SG . CYS C 3 92 ? 3.787 9.646 -14.691 1.00 97.14 92 C 1 +ATOM 2742 N N . GLN C 3 93 ? 1.831 7.694 -11.570 1.00 98.34 93 C 1 +ATOM 2743 C CA . GLN C 3 93 ? 2.286 7.591 -10.188 1.00 98.28 93 C 1 +ATOM 2744 C C . GLN C 3 93 ? 3.126 6.336 -10.027 1.00 98.18 93 C 1 +ATOM 2745 O O . GLN C 3 93 ? 2.783 5.300 -10.587 1.00 97.51 93 C 1 +ATOM 2746 C CB . GLN C 3 93 ? 1.060 7.614 -9.254 1.00 97.69 93 C 1 +ATOM 2747 C CG . GLN C 3 93 ? 1.377 7.383 -7.769 1.00 96.10 93 C 1 +ATOM 2748 C CD . GLN C 3 93 ? 1.153 5.947 -7.297 1.00 95.76 93 C 1 +ATOM 2749 O OE1 . GLN C 3 93 ? 0.173 5.305 -7.611 1.00 89.46 93 C 1 +ATOM 2750 N NE2 . GLN C 3 93 ? 2.034 5.402 -6.490 1.00 87.95 93 C 1 +ATOM 2751 N N . HIS C 3 94 ? 4.215 6.403 -9.274 1.00 97.65 94 C 1 +ATOM 2752 C CA . HIS C 3 94 ? 5.015 5.225 -8.943 1.00 97.23 94 C 1 +ATOM 2753 C C . HIS C 3 94 ? 4.903 4.873 -7.458 1.00 96.91 94 C 1 +ATOM 2754 O O . HIS C 3 94 ? 4.774 5.746 -6.593 1.00 95.87 94 C 1 +ATOM 2755 C CB . HIS C 3 94 ? 6.476 5.385 -9.392 1.00 96.56 94 C 1 +ATOM 2756 C CG . HIS C 3 94 ? 7.337 6.027 -8.360 1.00 96.08 94 C 1 +ATOM 2757 N ND1 . HIS C 3 94 ? 7.979 5.383 -7.305 1.00 86.05 94 C 1 +ATOM 2758 C CD2 . HIS C 3 94 ? 7.525 7.375 -8.176 1.00 87.14 94 C 1 +ATOM 2759 C CE1 . HIS C 3 94 ? 8.523 6.319 -6.518 1.00 88.57 94 C 1 +ATOM 2760 N NE2 . HIS C 3 94 ? 8.275 7.537 -7.017 1.00 90.77 94 C 1 +ATOM 2761 N N . SER C 3 95 ? 5.044 3.569 -7.165 1.00 95.37 95 C 1 +ATOM 2762 C CA . SER C 3 95 ? 5.056 3.013 -5.811 1.00 94.23 95 C 1 +ATOM 2763 C C . SER C 3 95 ? 6.290 2.147 -5.545 1.00 93.50 95 C 1 +ATOM 2764 O O . SER C 3 95 ? 6.285 1.291 -4.664 1.00 88.80 95 C 1 +ATOM 2765 C CB . SER C 3 95 ? 3.774 2.215 -5.568 1.00 91.95 95 C 1 +ATOM 2766 O OG . SER C 3 95 ? 2.615 2.982 -5.802 1.00 84.63 95 C 1 +ATOM 2767 N N . ARG C 3 96 ? 7.382 2.332 -6.315 1.00 93.37 96 C 1 +ATOM 2768 C CA . ARG C 3 96 ? 8.593 1.505 -6.192 1.00 92.10 96 C 1 +ATOM 2769 C C . ARG C 3 96 ? 9.381 1.786 -4.925 1.00 91.38 96 C 1 +ATOM 2770 O O . ARG C 3 96 ? 9.859 0.860 -4.281 1.00 87.34 96 C 1 +ATOM 2771 C CB . ARG C 3 96 ? 9.456 1.665 -7.444 1.00 89.92 96 C 1 +ATOM 2772 C CG . ARG C 3 96 ? 10.791 0.894 -7.370 1.00 83.98 96 C 1 +ATOM 2773 C CD . ARG C 3 96 ? 10.582 -0.610 -7.123 1.00 79.33 96 C 1 +ATOM 2774 N NE . ARG C 3 96 ? 11.819 -1.284 -6.721 1.00 72.86 96 C 1 +ATOM 2775 C CZ . ARG C 3 96 ? 11.890 -2.317 -5.913 1.00 65.88 96 C 1 +ATOM 2776 N NH1 . ARG C 3 96 ? 10.817 -2.874 -5.402 1.00 59.13 96 C 1 +ATOM 2777 N NH2 . ARG C 3 96 ? 13.040 -2.824 -5.574 1.00 57.48 96 C 1 +ATOM 2778 N N . ASP C 3 97 ? 9.549 3.061 -4.594 1.00 91.70 97 C 1 +ATOM 2779 C CA . ASP C 3 97 ? 10.278 3.540 -3.422 1.00 91.75 97 C 1 +ATOM 2780 C C . ASP C 3 97 ? 9.492 4.673 -2.751 1.00 93.36 97 C 1 +ATOM 2781 O O . ASP C 3 97 ? 8.627 5.301 -3.372 1.00 91.56 97 C 1 +ATOM 2782 C CB . ASP C 3 97 ? 11.695 3.994 -3.822 1.00 87.87 97 C 1 +ATOM 2783 C CG . ASP C 3 97 ? 12.638 2.827 -4.153 1.00 79.92 97 C 1 +ATOM 2784 O OD1 . ASP C 3 97 ? 12.810 1.944 -3.286 1.00 72.71 97 C 1 +ATOM 2785 O OD2 . ASP C 3 97 ? 13.241 2.813 -5.239 1.00 73.21 97 C 1 +ATOM 2786 N N . LEU C 3 98 ? 9.815 4.942 -1.481 1.00 93.99 98 C 1 +ATOM 2787 C CA . LEU C 3 98 ? 9.304 6.138 -0.818 1.00 94.35 98 C 1 +ATOM 2788 C C . LEU C 3 98 ? 10.202 7.349 -1.124 1.00 94.34 98 C 1 +ATOM 2789 O O . LEU C 3 98 ? 11.421 7.202 -1.202 1.00 92.25 98 C 1 +ATOM 2790 C CB . LEU C 3 98 ? 9.162 5.893 0.690 1.00 93.44 98 C 1 +ATOM 2791 C CG . LEU C 3 98 ? 8.173 4.785 1.081 1.00 92.45 98 C 1 +ATOM 2792 C CD1 . LEU C 3 98 ? 8.127 4.675 2.603 1.00 90.41 98 C 1 +ATOM 2793 C CD2 . LEU C 3 98 ? 6.755 5.050 0.576 1.00 89.64 98 C 1 +ATOM 2794 N N . PRO C 3 99 ? 9.642 8.563 -1.252 1.00 95.45 99 C 1 +ATOM 2795 C CA . PRO C 3 99 ? 8.217 8.877 -1.254 1.00 96.36 99 C 1 +ATOM 2796 C C . PRO C 3 99 ? 7.516 8.380 -2.528 1.00 96.95 99 C 1 +ATOM 2797 O O . PRO C 3 99 ? 8.126 8.316 -3.596 1.00 96.15 99 C 1 +ATOM 2798 C CB . PRO C 3 99 ? 8.146 10.396 -1.118 1.00 95.64 99 C 1 +ATOM 2799 C CG . PRO C 3 99 ? 9.405 10.872 -1.839 1.00 94.68 99 C 1 +ATOM 2800 C CD . PRO C 3 99 ? 10.420 9.784 -1.505 1.00 95.46 99 C 1 +ATOM 2801 N N . LEU C 3 100 ? 6.238 8.069 -2.427 1.00 96.83 100 C 1 +ATOM 2802 C CA . LEU C 3 100 ? 5.389 7.910 -3.603 1.00 97.08 100 C 1 +ATOM 2803 C C . LEU C 3 100 ? 5.312 9.266 -4.312 1.00 97.11 100 C 1 +ATOM 2804 O O . LEU C 3 100 ? 5.104 10.286 -3.655 1.00 96.27 100 C 1 +ATOM 2805 C CB . LEU C 3 100 ? 3.976 7.440 -3.217 1.00 96.28 100 C 1 +ATOM 2806 C CG . LEU C 3 100 ? 3.901 6.188 -2.330 1.00 93.66 100 C 1 +ATOM 2807 C CD1 . LEU C 3 100 ? 2.449 5.763 -2.151 1.00 89.64 100 C 1 +ATOM 2808 C CD2 . LEU C 3 100 ? 4.674 5.021 -2.914 1.00 88.84 100 C 1 +ATOM 2809 N N . THR C 3 101 ? 5.469 9.285 -5.632 1.00 97.51 101 C 1 +ATOM 2810 C CA . THR C 3 101 ? 5.369 10.529 -6.391 1.00 97.75 101 C 1 +ATOM 2811 C C . THR C 3 101 ? 4.441 10.387 -7.583 1.00 97.98 101 C 1 +ATOM 2812 O O . THR C 3 101 ? 4.266 9.301 -8.139 1.00 97.53 101 C 1 +ATOM 2813 C CB . THR C 3 101 ? 6.740 11.088 -6.827 1.00 96.96 101 C 1 +ATOM 2814 O OG1 . THR C 3 101 ? 7.432 10.220 -7.683 1.00 93.33 101 C 1 +ATOM 2815 C CG2 . THR C 3 101 ? 7.645 11.367 -5.636 1.00 92.99 101 C 1 +ATOM 2816 N N . PHE C 3 102 ? 3.855 11.496 -7.967 1.00 98.03 102 C 1 +ATOM 2817 C CA . PHE C 3 102 ? 3.065 11.657 -9.173 1.00 98.25 102 C 1 +ATOM 2818 C C . PHE C 3 102 ? 3.860 12.455 -10.207 1.00 98.10 102 C 1 +ATOM 2819 O O . PHE C 3 102 ? 4.699 13.291 -9.856 1.00 97.62 102 C 1 +ATOM 2820 C CB . PHE C 3 102 ? 1.739 12.331 -8.839 1.00 98.14 102 C 1 +ATOM 2821 C CG . PHE C 3 102 ? 0.835 11.522 -7.922 1.00 98.24 102 C 1 +ATOM 2822 C CD1 . PHE C 3 102 ? -0.215 10.751 -8.458 1.00 97.71 102 C 1 +ATOM 2823 C CD2 . PHE C 3 102 ? 1.032 11.539 -6.537 1.00 97.71 102 C 1 +ATOM 2824 C CE1 . PHE C 3 102 ? -1.051 10.011 -7.618 1.00 97.42 102 C 1 +ATOM 2825 C CE2 . PHE C 3 102 ? 0.196 10.790 -5.684 1.00 97.34 102 C 1 +ATOM 2826 C CZ . PHE C 3 102 ? -0.850 10.029 -6.228 1.00 97.61 102 C 1 +ATOM 2827 N N . GLY C 3 103 ? 3.592 12.220 -11.479 1.00 98.21 103 C 1 +ATOM 2828 C CA . GLY C 3 103 ? 4.039 13.120 -12.537 1.00 98.16 103 C 1 +ATOM 2829 C C . GLY C 3 103 ? 3.305 14.464 -12.482 1.00 98.13 103 C 1 +ATOM 2830 O O . GLY C 3 103 ? 2.271 14.595 -11.827 1.00 97.33 103 C 1 +ATOM 2831 N N . GLY C 3 104 ? 3.819 15.453 -13.203 1.00 97.48 104 C 1 +ATOM 2832 C CA . GLY C 3 104 ? 3.224 16.798 -13.261 1.00 97.15 104 C 1 +ATOM 2833 C C . GLY C 3 104 ? 1.877 16.871 -13.989 1.00 97.37 104 C 1 +ATOM 2834 O O . GLY C 3 104 ? 1.209 17.901 -13.938 1.00 95.44 104 C 1 +ATOM 2835 N N . GLY C 3 105 ? 1.483 15.799 -14.644 1.00 97.94 105 C 1 +ATOM 2836 C CA . GLY C 3 105 ? 0.244 15.706 -15.407 1.00 98.07 105 C 1 +ATOM 2837 C C . GLY C 3 105 ? 0.417 16.037 -16.889 1.00 98.13 105 C 1 +ATOM 2838 O O . GLY C 3 105 ? 1.288 16.806 -17.295 1.00 97.39 105 C 1 +ATOM 2839 N N . THR C 3 106 ? -0.456 15.457 -17.705 1.00 98.11 106 C 1 +ATOM 2840 C CA . THR C 3 106 ? -0.688 15.861 -19.099 1.00 98.28 106 C 1 +ATOM 2841 C C . THR C 3 106 ? -2.151 16.253 -19.239 1.00 98.35 106 C 1 +ATOM 2842 O O . THR C 3 106 ? -3.036 15.428 -18.993 1.00 97.97 106 C 1 +ATOM 2843 C CB . THR C 3 106 ? -0.344 14.738 -20.080 1.00 98.12 106 C 1 +ATOM 2844 O OG1 . THR C 3 106 ? 1.039 14.492 -20.055 1.00 96.78 106 C 1 +ATOM 2845 C CG2 . THR C 3 106 ? -0.703 15.093 -21.527 1.00 96.93 106 C 1 +ATOM 2846 N N . LYS C 3 107 ? -2.407 17.483 -19.648 1.00 97.75 107 C 1 +ATOM 2847 C CA . LYS C 3 107 ? -3.757 17.945 -19.972 1.00 97.76 107 C 1 +ATOM 2848 C C . LYS C 3 107 ? -4.097 17.552 -21.402 1.00 97.97 107 C 1 +ATOM 2849 O O . LYS C 3 107 ? -3.420 17.989 -22.327 1.00 97.54 107 C 1 +ATOM 2850 C CB . LYS C 3 107 ? -3.843 19.464 -19.753 1.00 97.32 107 C 1 +ATOM 2851 C CG . LYS C 3 107 ? -5.280 19.986 -19.919 1.00 95.14 107 C 1 +ATOM 2852 C CD . LYS C 3 107 ? -5.298 21.521 -19.813 1.00 91.59 107 C 1 +ATOM 2853 C CE . LYS C 3 107 ? -6.708 22.044 -20.033 1.00 83.78 107 C 1 +ATOM 2854 N NZ . LYS C 3 107 ? -6.683 23.439 -20.541 1.00 75.03 107 C 1 +ATOM 2855 N N . VAL C 3 108 ? -5.136 16.765 -21.590 1.00 97.85 108 C 1 +ATOM 2856 C CA . VAL C 3 108 ? -5.722 16.492 -22.906 1.00 98.01 108 C 1 +ATOM 2857 C C . VAL C 3 108 ? -6.889 17.440 -23.094 1.00 97.88 108 C 1 +ATOM 2858 O O . VAL C 3 108 ? -7.829 17.425 -22.303 1.00 96.97 108 C 1 +ATOM 2859 C CB . VAL C 3 108 ? -6.134 15.015 -23.062 1.00 97.88 108 C 1 +ATOM 2860 C CG1 . VAL C 3 108 ? -6.665 14.751 -24.467 1.00 96.78 108 C 1 +ATOM 2861 C CG2 . VAL C 3 108 ? -4.945 14.085 -22.817 1.00 97.09 108 C 1 +ATOM 2862 N N . GLU C 3 109 ? -6.818 18.295 -24.095 1.00 97.30 109 C 1 +ATOM 2863 C CA . GLU C 3 109 ? -7.834 19.303 -24.387 1.00 96.96 109 C 1 +ATOM 2864 C C . GLU C 3 109 ? -8.308 19.226 -25.841 1.00 97.13 109 C 1 +ATOM 2865 O O . GLU C 3 109 ? -7.603 18.706 -26.713 1.00 96.21 109 C 1 +ATOM 2866 C CB . GLU C 3 109 ? -7.346 20.704 -23.993 1.00 94.87 109 C 1 +ATOM 2867 C CG . GLU C 3 109 ? -6.176 21.241 -24.826 1.00 90.19 109 C 1 +ATOM 2868 C CD . GLU C 3 109 ? -5.662 22.608 -24.318 1.00 90.31 109 C 1 +ATOM 2869 O OE1 . GLU C 3 109 ? -4.842 23.232 -25.027 1.00 84.77 109 C 1 +ATOM 2870 O OE2 . GLU C 3 109 ? -6.059 23.029 -23.204 1.00 86.91 109 C 1 +ATOM 2871 N N . ILE C 3 110 ? -9.525 19.696 -26.091 1.00 94.94 110 C 1 +ATOM 2872 C CA . ILE C 3 110 ? -10.108 19.753 -27.433 1.00 94.41 110 C 1 +ATOM 2873 C C . ILE C 3 110 ? -9.348 20.795 -28.254 1.00 94.11 110 C 1 +ATOM 2874 O O . ILE C 3 110 ? -9.073 21.885 -27.772 1.00 92.02 110 C 1 +ATOM 2875 C CB . ILE C 3 110 ? -11.626 20.048 -27.372 1.00 91.71 110 C 1 +ATOM 2876 C CG1 . ILE C 3 110 ? -12.356 18.914 -26.626 1.00 85.52 110 C 1 +ATOM 2877 C CG2 . ILE C 3 110 ? -12.221 20.211 -28.787 1.00 84.72 110 C 1 +ATOM 2878 C CD1 . ILE C 3 110 ? -13.855 19.173 -26.361 1.00 77.86 110 C 1 +ATOM 2879 N N . LYS C 3 111 ? -9.004 20.419 -29.469 1.00 91.80 111 C 1 +ATOM 2880 C CA . LYS C 3 111 ? -8.340 21.272 -30.450 1.00 90.69 111 C 1 +ATOM 2881 C C . LYS C 3 111 ? -9.302 22.256 -31.107 1.00 85.57 111 C 1 +ATOM 2882 O O . LYS C 3 111 ? -10.433 21.852 -31.413 1.00 78.84 111 C 1 +ATOM 2883 C CB . LYS C 3 111 ? -7.653 20.392 -31.496 1.00 85.98 111 C 1 +ATOM 2884 C CG . LYS C 3 111 ? -6.771 21.217 -32.438 1.00 82.57 111 C 1 +ATOM 2885 C CD . LYS C 3 111 ? -6.094 20.263 -33.430 1.00 81.02 111 C 1 +ATOM 2886 C CE . LYS C 3 111 ? -5.186 21.037 -34.375 1.00 74.97 111 C 1 +ATOM 2887 N NZ . LYS C 3 111 ? -4.558 20.107 -35.328 1.00 69.13 111 C 1 +ATOM 2888 O OXT . LYS C 3 111 ? -8.839 23.391 -31.349 1.00 77.70 111 C 1 +# diff --git a/Example/fold_5b8c_model_0_10_10.pml b/Example/fold_5b8c_model_0_10_10.pml new file mode 100644 index 0000000..7914737 --- /dev/null +++ b/Example/fold_5b8c_model_0_10_10.pml @@ -0,0 +1,22 @@ +# Chn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom nres1 nres2 dist1 dist2 Model +# A B 10 10 asym 0.607303 0.764036 0.745724 0.790 0.764036 0.3329 0.6616 0.5633 120 259 232 4.05 5.95 5.65 112 120 27 29 fold_5b8c_model_0 +alias color_A_B, color gray80, all; color magenta, chain A and resi 3-28+32-117; color marine, chain B and resi 1-120 + +# B A 10 10 asym 0.649895 0.791699 0.780552 0.790 0.693736 0.3329 0.7087 0.6121 120 259 240 4.05 5.95 5.74 119 121 29 27 fold_5b8c_model_0 +# A B 10 10 max 0.649895 0.791699 0.780552 0.790 0.764036 0.3329 0.7087 0.5877 120 259 240 4.05 5.95 5.74 121 120 27 29 fold_5b8c_model_0 +alias color_B_A, color gray80, all; color marine, chain B and resi 1-119; color magenta, chain A and resi 1-121 + +# A C 10 10 asym 0.562999 0.741688 0.721982 0.770 0.741688 0.1062 0.4669 0.5278 111 250 224 3.88 5.85 5.56 113 111 16 18 fold_5b8c_model_0 +alias color_A_C, color gray80, all; color magenta, chain A and resi 3-29+31-116; color lime, chain C and resi 1-111 + +# C A 10 10 asym 0.625338 0.769687 0.756355 0.770 0.674137 0.1062 0.5017 0.5810 120 250 230 4.05 5.85 5.63 110 120 18 16 fold_5b8c_model_0 +# A C 10 10 max 0.625338 0.769687 0.756355 0.770 0.741688 0.1062 0.5017 0.5544 120 250 230 4.05 5.85 5.63 120 111 16 18 fold_5b8c_model_0 +alias color_C_A, color gray80, all; color lime, chain C and resi 1-110; color magenta, chain A and resi 1-120 + +# B C 10 10 asym 0.818084 0.903331 0.902980 0.900 0.903331 0.5176 0.8846 0.7216 111 231 230 3.88 5.64 5.63 119 111 37 34 fold_5b8c_model_0 +alias color_B_C, color gray80, all; color marine, chain B and resi 1-119; color lime, chain C and resi 1-111 + +# C B 10 10 asym 0.835189 0.906605 0.906605 0.900 0.906605 0.5176 0.8905 0.7076 120 231 231 4.05 5.64 5.64 111 120 34 37 fold_5b8c_model_0 +# B C 10 10 max 0.835189 0.906605 0.906605 0.900 0.906605 0.5176 0.8905 0.7146 120 231 231 4.05 5.64 5.64 120 111 37 34 fold_5b8c_model_0 +alias color_C_B, color gray80, all; color lime, chain C and resi 1-111; color marine, chain B and resi 1-120 + diff --git a/Example/fold_5b8c_model_0_10_10.txt b/Example/fold_5b8c_model_0_10_10.txt new file mode 100644 index 0000000..3e9e8f8 --- /dev/null +++ b/Example/fold_5b8c_model_0_10_10.txt @@ -0,0 +1,14 @@ + +Chn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom nres1 nres2 dist1 dist2 Model +A B 10 10 asym 0.607303 0.764036 0.745724 0.790 0.764036 0.3329 0.6616 0.5633 120 259 232 4.05 5.95 5.65 112 120 27 29 fold_5b8c_model_0 +B A 10 10 asym 0.649895 0.791699 0.780552 0.790 0.693736 0.3329 0.7087 0.6121 120 259 240 4.05 5.95 5.74 119 121 29 27 fold_5b8c_model_0 +A B 10 10 max 0.649895 0.791699 0.780552 0.790 0.764036 0.3329 0.7087 0.5877 120 259 240 4.05 5.95 5.74 121 120 27 29 fold_5b8c_model_0 + +A C 10 10 asym 0.562999 0.741688 0.721982 0.770 0.741688 0.1062 0.4669 0.5278 111 250 224 3.88 5.85 5.56 113 111 16 18 fold_5b8c_model_0 +C A 10 10 asym 0.625338 0.769687 0.756355 0.770 0.674137 0.1062 0.5017 0.5810 120 250 230 4.05 5.85 5.63 110 120 18 16 fold_5b8c_model_0 +A C 10 10 max 0.625338 0.769687 0.756355 0.770 0.741688 0.1062 0.5017 0.5544 120 250 230 4.05 5.85 5.63 120 111 16 18 fold_5b8c_model_0 + +B C 10 10 asym 0.818084 0.903331 0.902980 0.900 0.903331 0.5176 0.8846 0.7216 111 231 230 3.88 5.64 5.63 119 111 37 34 fold_5b8c_model_0 +C B 10 10 asym 0.835189 0.906605 0.906605 0.900 0.906605 0.5176 0.8905 0.7076 120 231 231 4.05 5.64 5.64 111 120 34 37 fold_5b8c_model_0 +B C 10 10 max 0.835189 0.906605 0.906605 0.900 0.906605 0.5176 0.8905 0.7146 120 231 231 4.05 5.64 5.64 120 111 37 34 fold_5b8c_model_0 + diff --git a/Example/fold_5b8c_model_0_10_10_byres.txt b/Example/fold_5b8c_model_0_10_10_byres.txt new file mode 100644 index 0000000..5b58060 --- /dev/null +++ b/Example/fold_5b8c_model_0_10_10_byres.txt @@ -0,0 +1,741 @@ +i AlignChn ScoredChain AlignResNum AlignResType AlignRespLDDT n0chn n0dom n0res d0chn d0dom d0res ipTM_pae ipSAE_d0chn ipSAE_d0dom ipSAE +1 A B 1 GLY 59.69 259 232 0 5.949 5.651 1.039 0.0407 0.0000 0.0000 0.0000 +2 A B 2 SER 73.35 259 232 0 5.949 5.651 1.039 0.0517 0.0000 0.0000 0.0000 +3 A B 3 TRP 85.52 259 232 31 5.949 5.651 1.325 0.2158 0.3307 0.3087 0.0245 +4 A B 4 ASN 91.18 259 232 96 5.949 5.651 3.565 0.3556 0.3854 0.3622 0.1885 +5 A B 5 PRO 94.17 259 232 120 5.949 5.651 4.050 0.5303 0.5303 0.5058 0.3513 +6 A B 6 PRO 96.56 259 232 120 5.949 5.651 4.050 0.5933 0.5933 0.5694 0.4117 +7 A B 7 THR 97.50 259 232 120 5.949 5.651 4.050 0.5693 0.5693 0.5451 0.3882 +8 A B 8 PHE 98.03 259 232 120 5.949 5.651 4.050 0.6312 0.6312 0.6079 0.4496 +9 A B 9 SER 98.01 259 232 120 5.949 5.651 4.050 0.4876 0.4876 0.4631 0.3129 +10 A B 10 PRO 98.00 259 232 120 5.949 5.651 4.050 0.4750 0.4750 0.4503 0.3002 +11 A B 11 ALA 98.01 259 232 120 5.949 5.651 4.050 0.5544 0.5544 0.5299 0.3719 +12 A B 12 LEU 98.16 259 232 120 5.949 5.651 4.050 0.6072 0.6072 0.5833 0.4236 +13 A B 13 LEU 98.36 259 232 120 5.949 5.651 4.050 0.6303 0.6303 0.6069 0.4476 +14 A B 14 VAL 98.19 259 232 120 5.949 5.651 4.050 0.6023 0.6023 0.5783 0.4185 +15 A B 15 VAL 98.22 259 232 120 5.949 5.651 4.050 0.5281 0.5281 0.5032 0.3464 +16 A B 16 THR 98.00 259 232 120 5.949 5.651 4.050 0.5022 0.5022 0.4773 0.3233 +17 A B 17 GLU 97.65 259 232 120 5.949 5.651 4.050 0.4590 0.4590 0.4345 0.2870 +18 A B 18 GLY 97.47 259 232 120 5.949 5.651 4.050 0.4735 0.4735 0.4489 0.2993 +19 A B 19 ASP 97.49 259 232 120 5.949 5.651 4.050 0.4802 0.4802 0.4556 0.3056 +20 A B 20 ASN 97.90 259 232 120 5.949 5.651 4.050 0.5907 0.5907 0.5666 0.4074 +21 A B 21 ALA 98.38 259 232 120 5.949 5.651 4.050 0.6335 0.6335 0.6102 0.4513 +22 A B 22 THR 98.41 259 232 120 5.949 5.651 4.050 0.6434 0.6434 0.6203 0.4618 +23 A B 23 PHE 98.60 259 232 120 5.949 5.651 4.050 0.6981 0.6981 0.6768 0.5237 +24 A B 24 THR 98.46 259 232 120 5.949 5.651 4.050 0.6455 0.6455 0.6225 0.4646 +25 A B 25 CYS 98.07 259 232 120 5.949 5.651 4.050 0.6670 0.6670 0.6448 0.4898 +26 A B 26 SER 96.98 259 232 120 5.949 5.651 4.050 0.5569 0.5569 0.5325 0.3753 +27 A B 27 PHE 93.36 259 232 104 5.949 5.651 3.736 0.3744 0.3944 0.3711 0.2095 +28 A B 28 SER 85.91 259 232 13 5.949 5.651 1.039 0.1779 0.3138 0.2924 0.0140 +29 A B 29 ASN 77.53 259 232 0 5.949 5.651 1.039 0.0962 0.0000 0.0000 0.0000 +30 A B 30 THR 67.75 259 232 0 5.949 5.651 1.039 0.0663 0.0000 0.0000 0.0000 +31 A B 31 SER 65.81 259 232 0 5.949 5.651 1.039 0.0618 0.0000 0.0000 0.0000 +32 A B 32 GLU 68.41 259 232 1 5.949 5.651 1.039 0.0886 0.2653 0.2458 0.0109 +33 A B 33 SER 76.38 259 232 13 5.949 5.651 1.039 0.1719 0.3738 0.3511 0.0191 +34 A B 34 PHE 85.19 259 232 84 5.949 5.651 3.286 0.3545 0.4099 0.3871 0.1875 +35 A B 35 VAL 90.25 259 232 120 5.949 5.651 4.050 0.5056 0.5056 0.4817 0.3333 +36 A B 36 LEU 94.07 259 232 120 5.949 5.651 4.050 0.6584 0.6584 0.6363 0.4837 +37 A B 37 ASN 96.41 259 232 120 5.949 5.651 4.050 0.7444 0.7444 0.7252 0.5831 +38 A B 38 TRP 97.63 259 232 120 5.949 5.651 4.050 0.7640 0.7640 0.7457 0.6073 +39 A B 39 TYR 97.39 259 232 120 5.949 5.651 4.050 0.7515 0.7515 0.7327 0.5921 +40 A B 40 ARG 96.28 259 232 120 5.949 5.651 4.050 0.6923 0.6923 0.6712 0.5215 +41 A B 41 MET 95.09 259 232 120 5.949 5.651 4.050 0.6154 0.6154 0.5924 0.4377 +42 A B 42 SER 88.95 259 232 118 5.949 5.651 4.013 0.4598 0.4633 0.4397 0.2928 +43 A B 43 PRO 85.51 259 232 103 5.949 5.651 3.715 0.4166 0.4457 0.4222 0.2490 +44 A B 44 SER 83.14 259 232 97 5.949 5.651 3.587 0.3959 0.4341 0.4106 0.2277 +45 A B 45 ASN 87.29 259 232 103 5.949 5.651 3.715 0.4289 0.4605 0.4369 0.2615 +46 A B 46 GLN 87.80 259 232 120 5.949 5.651 4.050 0.5084 0.5084 0.4847 0.3368 +47 A B 47 THR 90.59 259 232 120 5.949 5.651 4.050 0.6047 0.6047 0.5818 0.4289 +48 A B 48 ASP 91.50 259 232 120 5.949 5.651 4.050 0.6513 0.6513 0.6294 0.4783 +49 A B 49 LYS 94.21 259 232 120 5.949 5.651 4.050 0.7363 0.7363 0.7170 0.5752 +50 A B 50 LEU 95.56 259 232 120 5.949 5.651 4.050 0.7527 0.7527 0.7340 0.5940 +51 A B 51 ALA 95.85 259 232 120 5.949 5.651 4.050 0.7140 0.7140 0.6936 0.5464 +52 A B 52 ALA 94.85 259 232 120 5.949 5.651 4.050 0.6916 0.6916 0.6704 0.5200 +53 A B 53 PHE 92.97 259 232 120 5.949 5.651 4.050 0.6605 0.6605 0.6382 0.4837 +54 A B 54 PRO 89.69 259 232 120 5.949 5.651 4.050 0.6323 0.6323 0.6093 0.4532 +55 A B 55 GLU 88.98 259 232 120 5.949 5.651 4.050 0.6436 0.6436 0.6209 0.4654 +56 A B 56 ASP 90.12 259 232 120 5.949 5.651 4.050 0.6814 0.6814 0.6597 0.5071 +57 A B 57 ARG 88.36 259 232 120 5.949 5.651 4.050 0.6757 0.6757 0.6541 0.5021 +58 A B 58 SER 91.63 259 232 120 5.949 5.651 4.050 0.6776 0.6776 0.6563 0.5068 +59 A B 59 GLN 92.91 259 232 120 5.949 5.651 4.050 0.7256 0.7256 0.7060 0.5625 +60 A B 60 PRO 94.20 259 232 120 5.949 5.651 4.050 0.7131 0.7131 0.6931 0.5490 +61 A B 61 GLY 88.73 259 232 120 5.949 5.651 4.050 0.5395 0.5395 0.5162 0.3676 +62 A B 62 GLN 88.02 259 232 120 5.949 5.651 4.050 0.5801 0.5801 0.5565 0.4027 +63 A B 63 ASP 90.76 259 232 120 5.949 5.651 4.050 0.6380 0.6380 0.6152 0.4594 +64 A B 64 SER 92.12 259 232 120 5.949 5.651 4.050 0.5831 0.5831 0.5591 0.4020 +65 A B 65 ARG 96.55 259 232 120 5.949 5.651 4.050 0.6573 0.6573 0.6348 0.4788 +66 A B 66 PHE 96.64 259 232 120 5.949 5.651 4.050 0.7010 0.7010 0.6799 0.5280 +67 A B 67 ARG 96.02 259 232 120 5.949 5.651 4.050 0.5998 0.5998 0.5761 0.4186 +68 A B 68 VAL 96.31 259 232 120 5.949 5.651 4.050 0.6713 0.6713 0.6491 0.4940 +69 A B 69 THR 95.61 259 232 120 5.949 5.651 4.050 0.5970 0.5970 0.5732 0.4152 +70 A B 70 GLN 93.91 259 232 120 5.949 5.651 4.050 0.6259 0.6259 0.6025 0.4438 +71 A B 71 LEU 95.14 259 232 120 5.949 5.651 4.050 0.5655 0.5655 0.5410 0.3827 +72 A B 72 PRO 93.98 259 232 120 5.949 5.651 4.050 0.4782 0.4782 0.4535 0.3033 +73 A B 73 ASN 92.02 259 232 116 5.949 5.651 3.975 0.4020 0.4073 0.3837 0.2395 +74 A B 74 GLY 90.38 259 232 118 5.949 5.651 4.013 0.3961 0.3986 0.3751 0.2362 +75 A B 75 ARG 92.77 259 232 117 5.949 5.651 3.994 0.3964 0.4001 0.3766 0.2358 +76 A B 76 ASP 96.12 259 232 120 5.949 5.651 4.050 0.5694 0.5694 0.5450 0.3864 +77 A B 77 PHE 96.85 259 232 120 5.949 5.651 4.050 0.6817 0.6817 0.6598 0.5052 +78 A B 78 HIS 98.05 259 232 120 5.949 5.651 4.050 0.6718 0.6718 0.6496 0.4939 +79 A B 79 MET 98.44 259 232 120 5.949 5.651 4.050 0.6953 0.6953 0.6739 0.5211 +80 A B 80 SER 98.23 259 232 120 5.949 5.651 4.050 0.6323 0.6323 0.6090 0.4510 +81 A B 81 VAL 98.34 259 232 120 5.949 5.651 4.050 0.6745 0.6745 0.6524 0.4970 +82 A B 82 VAL 97.93 259 232 120 5.949 5.651 4.050 0.6433 0.6433 0.6203 0.4627 +83 A B 83 ARG 97.72 259 232 120 5.949 5.651 4.050 0.5849 0.5849 0.5607 0.4017 +84 A B 84 ALA 98.01 259 232 120 5.949 5.651 4.050 0.5808 0.5808 0.5565 0.3973 +85 A B 85 ARG 97.44 259 232 120 5.949 5.651 4.050 0.5845 0.5845 0.5603 0.4015 +86 A B 86 ARG 97.13 259 232 120 5.949 5.651 4.050 0.5442 0.5442 0.5197 0.3633 +87 A B 87 ASN 95.88 259 232 120 5.949 5.651 4.050 0.5767 0.5767 0.5526 0.3951 +88 A B 88 ASP 97.12 259 232 120 5.949 5.651 4.050 0.6514 0.6514 0.6286 0.4717 +89 A B 89 SER 97.72 259 232 120 5.949 5.651 4.050 0.6304 0.6304 0.6071 0.4485 +90 A B 90 GLY 97.86 259 232 120 5.949 5.651 4.050 0.5891 0.5891 0.5652 0.4079 +91 A B 91 THR 98.27 259 232 120 5.949 5.651 4.050 0.6790 0.6790 0.6573 0.5041 +92 A B 92 TYR 98.58 259 232 120 5.949 5.651 4.050 0.7291 0.7291 0.7092 0.5630 +93 A B 93 LEU 98.37 259 232 120 5.949 5.651 4.050 0.7103 0.7103 0.6896 0.5401 +94 A B 94 CYS 98.28 259 232 120 5.949 5.651 4.050 0.6898 0.6898 0.6686 0.5176 +95 A B 95 GLY 96.60 259 232 120 5.949 5.651 4.050 0.6384 0.6384 0.6157 0.4613 +96 A B 96 ALA 94.69 259 232 120 5.949 5.651 4.050 0.6493 0.6493 0.6268 0.4725 +97 A B 97 ILE 90.89 259 232 120 5.949 5.651 4.050 0.5487 0.5487 0.5248 0.3722 +98 A B 98 SER 85.80 259 232 91 5.949 5.651 3.452 0.3513 0.3921 0.3694 0.1883 +99 A B 99 LEU 78.43 259 232 9 5.949 5.651 1.039 0.1630 0.4177 0.3939 0.0229 +100 A B 100 ALA 68.00 259 232 4 5.949 5.651 1.039 0.0836 0.3048 0.2838 0.0135 +101 A B 101 PRO 63.90 259 232 1 5.949 5.651 1.039 0.0768 0.2816 0.2614 0.0118 +102 A B 102 LYS 67.22 259 232 3 5.949 5.651 1.039 0.1008 0.3276 0.3055 0.0147 +103 A B 103 ALA 75.92 259 232 11 5.949 5.651 1.039 0.1637 0.3689 0.3457 0.0179 +104 A B 104 GLN 84.59 259 232 57 5.949 5.651 2.510 0.2814 0.3671 0.3446 0.0993 +105 A B 105 ILE 88.77 259 232 119 5.949 5.651 4.031 0.4523 0.4541 0.4305 0.2871 +106 A B 106 LYS 93.07 259 232 120 5.949 5.651 4.050 0.5589 0.5589 0.5349 0.3802 +107 A B 107 GLU 95.72 259 232 120 5.949 5.651 4.050 0.6155 0.6155 0.5923 0.4359 +108 A B 108 SER 97.35 259 232 120 5.949 5.651 4.050 0.6196 0.6196 0.5962 0.4387 +109 A B 109 LEU 96.91 259 232 120 5.949 5.651 4.050 0.5647 0.5647 0.5404 0.3831 +110 A B 110 ARG 97.44 259 232 120 5.949 5.651 4.050 0.5860 0.5860 0.5621 0.4050 +111 A B 111 ALA 98.28 259 232 120 5.949 5.651 4.050 0.6025 0.6025 0.5787 0.4207 +112 A B 112 GLU 98.35 259 232 120 5.949 5.651 4.050 0.6193 0.6193 0.5957 0.4369 +113 A B 113 LEU 98.31 259 232 120 5.949 5.651 4.050 0.6543 0.6543 0.6315 0.4737 +114 A B 114 ARG 98.13 259 232 120 5.949 5.651 4.050 0.5970 0.5970 0.5730 0.4135 +115 A B 115 VAL 97.96 259 232 120 5.949 5.651 4.050 0.5796 0.5796 0.5552 0.3954 +116 A B 116 THR 97.21 259 232 116 5.949 5.651 3.975 0.3984 0.4037 0.3802 0.2367 +117 A B 117 GLU 94.64 259 232 8 5.949 5.651 1.039 0.1892 0.2953 0.2745 0.0126 +118 A B 118 ARG 85.56 259 232 0 5.949 5.651 1.039 0.0948 0.0000 0.0000 0.0000 +119 A B 119 ARG 78.50 259 232 0 5.949 5.651 1.039 0.0601 0.0000 0.0000 0.0000 +120 A B 120 ALA 68.31 259 232 0 5.949 5.651 1.039 0.0439 0.0000 0.0000 0.0000 +121 A B 121 GLU 61.73 259 232 0 5.949 5.651 1.039 0.0395 0.0000 0.0000 0.0000 +122 A B 122 VAL 62.56 259 232 0 5.949 5.651 1.039 0.0386 0.0000 0.0000 0.0000 +123 A B 123 PRO 59.02 259 232 0 5.949 5.651 1.039 0.0375 0.0000 0.0000 0.0000 +124 A B 124 THR 59.08 259 232 0 5.949 5.651 1.039 0.0361 0.0000 0.0000 0.0000 +125 A B 125 ALA 61.78 259 232 0 5.949 5.651 1.039 0.0353 0.0000 0.0000 0.0000 +126 A B 126 HIS 56.65 259 232 0 5.949 5.651 1.039 0.0350 0.0000 0.0000 0.0000 +127 A B 127 PRO 56.24 259 232 0 5.949 5.651 1.039 0.0350 0.0000 0.0000 0.0000 +128 A B 128 SER 56.49 259 232 0 5.949 5.651 1.039 0.0348 0.0000 0.0000 0.0000 +129 A B 129 PRO 56.06 259 232 0 5.949 5.651 1.039 0.0347 0.0000 0.0000 0.0000 +130 A B 130 SER 56.99 259 232 0 5.949 5.651 1.039 0.0346 0.0000 0.0000 0.0000 +131 A B 131 PRO 55.76 259 232 0 5.949 5.651 1.039 0.0346 0.0000 0.0000 0.0000 +132 A B 132 THR 55.27 259 232 0 5.949 5.651 1.039 0.0345 0.0000 0.0000 0.0000 +133 A B 133 SER 54.17 259 232 0 5.949 5.651 1.039 0.0345 0.0000 0.0000 0.0000 +134 A B 134 GLU 54.74 259 232 0 5.949 5.651 1.039 0.0345 0.0000 0.0000 0.0000 +135 A B 135 ASN 54.86 259 232 0 5.949 5.651 1.039 0.0344 0.0000 0.0000 0.0000 +136 A B 136 LEU 57.00 259 232 0 5.949 5.651 1.039 0.0344 0.0000 0.0000 0.0000 +137 A B 137 TYR 56.24 259 232 0 5.949 5.651 1.039 0.0343 0.0000 0.0000 0.0000 +138 A B 138 PHE 54.98 259 232 0 5.949 5.651 1.039 0.0344 0.0000 0.0000 0.0000 +139 A B 139 GLN 50.56 259 232 0 5.949 5.651 1.039 0.0342 0.0000 0.0000 0.0000 +1 A C 1 GLY 59.69 250 224 0 5.852 5.559 1.039 0.0424 0.0000 0.0000 0.0000 +2 A C 2 SER 73.35 250 224 0 5.852 5.559 1.039 0.0538 0.0000 0.0000 0.0000 +3 A C 3 TRP 85.52 250 224 20 5.852 5.559 1.039 0.2041 0.3034 0.2821 0.0136 +4 A C 4 ASN 91.18 250 224 93 5.852 5.559 3.498 0.3347 0.3538 0.3312 0.1664 +5 A C 5 PRO 94.17 250 224 111 5.852 5.559 3.878 0.5043 0.5043 0.4794 0.3140 +6 A C 6 PRO 96.56 250 224 111 5.852 5.559 3.878 0.5989 0.5989 0.5747 0.4016 +7 A C 7 THR 97.50 250 224 111 5.852 5.559 3.878 0.5624 0.5624 0.5377 0.3667 +8 A C 8 PHE 98.03 250 224 111 5.852 5.559 3.878 0.6188 0.6188 0.5949 0.4217 +9 A C 9 SER 98.01 250 224 111 5.852 5.559 3.878 0.4877 0.4877 0.4627 0.2991 +10 A C 10 PRO 98.00 250 224 111 5.852 5.559 3.878 0.4400 0.4400 0.4154 0.2602 +11 A C 11 ALA 98.01 250 224 111 5.852 5.559 3.878 0.4993 0.4993 0.4741 0.3078 +12 A C 12 LEU 98.16 250 224 111 5.852 5.559 3.878 0.5429 0.5429 0.5178 0.3466 +13 A C 13 LEU 98.36 250 224 111 5.852 5.559 3.878 0.5834 0.5834 0.5588 0.3852 +14 A C 14 VAL 98.19 250 224 111 5.852 5.559 3.878 0.5438 0.5438 0.5188 0.3475 +15 A C 15 VAL 98.22 250 224 111 5.852 5.559 3.878 0.4719 0.4719 0.4469 0.2854 +16 A C 16 THR 98.00 250 224 111 5.852 5.559 3.878 0.4451 0.4451 0.4204 0.2637 +17 A C 17 GLU 97.65 250 224 110 5.852 5.559 3.858 0.3890 0.3903 0.3666 0.2206 +18 A C 18 GLY 97.47 250 224 111 5.852 5.559 3.878 0.4044 0.4044 0.3806 0.2337 +19 A C 19 ASP 97.49 250 224 111 5.852 5.559 3.878 0.4390 0.4390 0.4146 0.2600 +20 A C 20 ASN 97.90 250 224 111 5.852 5.559 3.878 0.5402 0.5402 0.5153 0.3452 +21 A C 21 ALA 98.38 250 224 111 5.852 5.559 3.878 0.5895 0.5895 0.5651 0.3924 +22 A C 22 THR 98.41 250 224 111 5.852 5.559 3.878 0.6182 0.6182 0.5943 0.4211 +23 A C 23 PHE 98.60 250 224 111 5.852 5.559 3.878 0.6807 0.6807 0.6585 0.4889 +24 A C 24 THR 98.46 250 224 111 5.852 5.559 3.878 0.6417 0.6417 0.6185 0.4465 +25 A C 25 CYS 98.07 250 224 111 5.852 5.559 3.878 0.6536 0.6536 0.6307 0.4598 +26 A C 26 SER 96.98 250 224 111 5.852 5.559 3.878 0.5442 0.5442 0.5195 0.3505 +27 A C 27 PHE 93.36 250 224 101 5.852 5.559 3.673 0.3776 0.3911 0.3676 0.2063 +28 A C 28 SER 85.91 250 224 9 5.852 5.559 1.039 0.1689 0.3008 0.2797 0.0135 +29 A C 29 ASN 77.53 250 224 2 5.852 5.559 1.039 0.1246 0.2906 0.2699 0.0128 +30 A C 30 THR 67.75 250 224 0 5.852 5.559 1.039 0.0898 0.0000 0.0000 0.0000 +31 A C 31 SER 65.81 250 224 1 5.852 5.559 1.039 0.0847 0.2668 0.2472 0.0113 +32 A C 32 GLU 68.41 250 224 5 5.852 5.559 1.039 0.1159 0.3190 0.2972 0.0147 +33 A C 33 SER 76.38 250 224 19 5.852 5.559 1.039 0.1913 0.3568 0.3342 0.0179 +34 A C 34 PHE 85.19 250 224 87 5.852 5.559 3.359 0.3765 0.4182 0.3948 0.2008 +35 A C 35 VAL 90.25 250 224 111 5.852 5.559 3.878 0.5525 0.5525 0.5285 0.3631 +36 A C 36 LEU 94.07 250 224 111 5.852 5.559 3.878 0.6533 0.6533 0.6308 0.4634 +37 A C 37 ASN 96.41 250 224 111 5.852 5.559 3.878 0.7329 0.7329 0.7128 0.5530 +38 A C 38 TRP 97.63 250 224 111 5.852 5.559 3.878 0.7417 0.7417 0.7220 0.5630 +39 A C 39 TYR 97.39 250 224 111 5.852 5.559 3.878 0.7231 0.7231 0.7027 0.5407 +40 A C 40 ARG 96.28 250 224 111 5.852 5.559 3.878 0.6345 0.6345 0.6112 0.4402 +41 A C 41 MET 95.09 250 224 111 5.852 5.559 3.878 0.5317 0.5317 0.5069 0.3386 +42 A C 42 SER 88.95 250 224 100 5.852 5.559 3.652 0.3601 0.3736 0.3504 0.1914 +43 A C 43 PRO 85.51 250 224 76 5.852 5.559 3.081 0.3024 0.3390 0.3166 0.1261 +44 A C 44 SER 83.14 250 224 73 5.852 5.559 3.000 0.2864 0.3202 0.2985 0.1110 +45 A C 45 ASN 87.29 250 224 80 5.852 5.559 3.186 0.3087 0.3427 0.3203 0.1356 +46 A C 46 GLN 87.80 250 224 106 5.852 5.559 3.777 0.4018 0.4090 0.3851 0.2280 +47 A C 47 THR 90.59 250 224 111 5.852 5.559 3.878 0.4973 0.4973 0.4725 0.3085 +48 A C 48 ASP 91.50 250 224 111 5.852 5.559 3.878 0.5655 0.5655 0.5412 0.3726 +49 A C 49 LYS 94.21 250 224 111 5.852 5.559 3.878 0.6791 0.6791 0.6571 0.4898 +50 A C 50 LEU 95.56 250 224 111 5.852 5.559 3.878 0.7008 0.7008 0.6796 0.5144 +51 A C 51 ALA 95.85 250 224 111 5.852 5.559 3.878 0.6780 0.6780 0.6562 0.4900 +52 A C 52 ALA 94.85 250 224 111 5.852 5.559 3.878 0.6662 0.6662 0.6441 0.4778 +53 A C 53 PHE 92.97 250 224 111 5.852 5.559 3.878 0.6494 0.6494 0.6270 0.4608 +54 A C 54 PRO 89.69 250 224 111 5.852 5.559 3.878 0.6257 0.6257 0.6029 0.4370 +55 A C 55 GLU 88.98 250 224 111 5.852 5.559 3.878 0.6031 0.6031 0.5800 0.4148 +56 A C 56 ASP 90.12 250 224 111 5.852 5.559 3.878 0.6208 0.6208 0.5980 0.4329 +57 A C 57 ARG 88.36 250 224 111 5.852 5.559 3.878 0.6028 0.6028 0.5799 0.4165 +58 A C 58 SER 91.63 250 224 111 5.852 5.559 3.878 0.5930 0.5930 0.5700 0.4070 +59 A C 59 GLN 92.91 250 224 111 5.852 5.559 3.878 0.6436 0.6436 0.6212 0.4553 +60 A C 60 PRO 94.20 250 224 111 5.852 5.559 3.878 0.6042 0.6042 0.5807 0.4121 +61 A C 61 GLY 88.73 250 224 107 5.852 5.559 3.798 0.4000 0.4059 0.3824 0.2301 +62 A C 62 GLN 88.02 250 224 110 5.852 5.559 3.858 0.4253 0.4269 0.4030 0.2508 +63 A C 63 ASP 90.76 250 224 111 5.852 5.559 3.878 0.4853 0.4853 0.4607 0.2997 +64 A C 64 SER 92.12 250 224 111 5.852 5.559 3.878 0.4598 0.4598 0.4355 0.2789 +65 A C 65 ARG 96.55 250 224 111 5.852 5.559 3.878 0.5408 0.5408 0.5161 0.3479 +66 A C 66 PHE 96.64 250 224 111 5.852 5.559 3.878 0.6243 0.6243 0.6008 0.4299 +67 A C 67 ARG 96.02 250 224 111 5.852 5.559 3.878 0.5271 0.5271 0.5028 0.3378 +68 A C 68 VAL 96.31 250 224 111 5.852 5.559 3.878 0.6304 0.6304 0.6071 0.4368 +69 A C 69 THR 95.61 250 224 111 5.852 5.559 3.878 0.5755 0.5755 0.5515 0.3825 +70 A C 70 GLN 93.91 250 224 111 5.852 5.559 3.878 0.6150 0.6150 0.5914 0.4207 +71 A C 71 LEU 95.14 250 224 111 5.852 5.559 3.878 0.5581 0.5581 0.5337 0.3646 +72 A C 72 PRO 93.98 250 224 111 5.852 5.559 3.878 0.4821 0.4821 0.4577 0.2975 +73 A C 73 ASN 92.02 250 224 106 5.852 5.559 3.777 0.4016 0.4092 0.3855 0.2295 +74 A C 74 GLY 90.38 250 224 108 5.852 5.559 3.818 0.4152 0.4199 0.3961 0.2413 +75 A C 75 ARG 92.77 250 224 105 5.852 5.559 3.757 0.3930 0.4015 0.3780 0.2220 +76 A C 76 ASP 96.12 250 224 111 5.852 5.559 3.878 0.5447 0.5447 0.5202 0.3520 +77 A C 77 PHE 96.85 250 224 111 5.852 5.559 3.878 0.6652 0.6652 0.6427 0.4734 +78 A C 78 HIS 98.05 250 224 111 5.852 5.559 3.878 0.6464 0.6464 0.6234 0.4527 +79 A C 79 MET 98.44 250 224 111 5.852 5.559 3.878 0.6641 0.6641 0.6415 0.4710 +80 A C 80 SER 98.23 250 224 111 5.852 5.559 3.878 0.5783 0.5783 0.5539 0.3830 +81 A C 81 VAL 98.34 250 224 111 5.852 5.559 3.878 0.6302 0.6302 0.6066 0.4335 +82 A C 82 VAL 97.93 250 224 111 5.852 5.559 3.878 0.5868 0.5868 0.5624 0.3900 +83 A C 83 ARG 97.72 250 224 111 5.852 5.559 3.878 0.5305 0.5305 0.5057 0.3375 +84 A C 84 ALA 98.01 250 224 111 5.852 5.559 3.878 0.5247 0.5247 0.4997 0.3314 +85 A C 85 ARG 97.44 250 224 111 5.852 5.559 3.878 0.5148 0.5148 0.4897 0.3220 +86 A C 86 ARG 97.13 250 224 111 5.852 5.559 3.878 0.4523 0.4523 0.4275 0.2690 +87 A C 87 ASN 95.88 250 224 111 5.852 5.559 3.878 0.4678 0.4678 0.4429 0.2821 +88 A C 88 ASP 97.12 250 224 111 5.852 5.559 3.878 0.5736 0.5736 0.5489 0.3761 +89 A C 89 SER 97.72 250 224 111 5.852 5.559 3.878 0.5543 0.5543 0.5293 0.3569 +90 A C 90 GLY 97.86 250 224 111 5.852 5.559 3.878 0.4949 0.4949 0.4698 0.3048 +91 A C 91 THR 98.27 250 224 111 5.852 5.559 3.878 0.6327 0.6327 0.6091 0.4358 +92 A C 92 TYR 98.58 250 224 111 5.852 5.559 3.878 0.7011 0.7011 0.6796 0.5125 +93 A C 93 LEU 98.37 250 224 111 5.852 5.559 3.878 0.6787 0.6787 0.6565 0.4871 +94 A C 94 CYS 98.28 250 224 111 5.852 5.559 3.878 0.6802 0.6802 0.6581 0.4900 +95 A C 95 GLY 96.60 250 224 111 5.852 5.559 3.878 0.6353 0.6353 0.6121 0.4412 +96 A C 96 ALA 94.69 250 224 111 5.852 5.559 3.878 0.6656 0.6656 0.6432 0.4746 +97 A C 97 ILE 90.89 250 224 111 5.852 5.559 3.878 0.6024 0.6024 0.5786 0.4081 +98 A C 98 SER 85.80 250 224 103 5.852 5.559 3.715 0.4242 0.4379 0.4141 0.2473 +99 A C 99 LEU 78.43 250 224 35 5.852 5.559 1.566 0.2439 0.3700 0.3472 0.0431 +100 A C 100 ALA 68.00 250 224 4 5.852 5.559 1.039 0.1043 0.3119 0.2904 0.0142 +101 A C 101 PRO 63.90 250 224 2 5.852 5.559 1.039 0.1028 0.3135 0.2920 0.0144 +102 A C 102 LYS 67.22 250 224 5 5.852 5.559 1.039 0.1252 0.3132 0.2917 0.0144 +103 A C 103 ALA 75.92 250 224 20 5.852 5.559 1.039 0.1961 0.3290 0.3070 0.0155 +104 A C 104 GLN 84.59 250 224 89 5.852 5.559 3.406 0.3336 0.3605 0.3378 0.1640 +105 A C 105 ILE 88.77 250 224 111 5.852 5.559 3.878 0.4794 0.4794 0.4548 0.2945 +106 A C 106 LYS 93.07 250 224 111 5.852 5.559 3.878 0.5669 0.5669 0.5422 0.3708 +107 A C 107 GLU 95.72 250 224 111 5.852 5.559 3.878 0.5962 0.5962 0.5720 0.3993 +108 A C 108 SER 97.35 250 224 111 5.852 5.559 3.878 0.5980 0.5980 0.5737 0.4006 +109 A C 109 LEU 96.91 250 224 111 5.852 5.559 3.878 0.5302 0.5302 0.5051 0.3354 +110 A C 110 ARG 97.44 250 224 111 5.852 5.559 3.878 0.5390 0.5390 0.5140 0.3436 +111 A C 111 ALA 98.28 250 224 111 5.852 5.559 3.878 0.5570 0.5570 0.5321 0.3605 +112 A C 112 GLU 98.35 250 224 111 5.852 5.559 3.878 0.5471 0.5471 0.5220 0.3502 +113 A C 113 LEU 98.31 250 224 111 5.852 5.559 3.878 0.6018 0.6018 0.5775 0.4032 +114 A C 114 ARG 98.13 250 224 111 5.852 5.559 3.878 0.5149 0.5149 0.4898 0.3215 +115 A C 115 VAL 97.96 250 224 111 5.852 5.559 3.878 0.5148 0.5148 0.4896 0.3214 +116 A C 116 THR 97.21 250 224 107 5.852 5.559 3.798 0.3511 0.3549 0.3321 0.1901 +117 A C 117 GLU 94.64 250 224 0 5.852 5.559 1.039 0.1420 0.0000 0.0000 0.0000 +118 A C 118 ARG 85.56 250 224 0 5.852 5.559 1.039 0.0744 0.0000 0.0000 0.0000 +119 A C 119 ARG 78.50 250 224 0 5.852 5.559 1.039 0.0519 0.0000 0.0000 0.0000 +120 A C 120 ALA 68.31 250 224 0 5.852 5.559 1.039 0.0397 0.0000 0.0000 0.0000 +121 A C 121 GLU 61.73 250 224 0 5.852 5.559 1.039 0.0368 0.0000 0.0000 0.0000 +122 A C 122 VAL 62.56 250 224 0 5.852 5.559 1.039 0.0361 0.0000 0.0000 0.0000 +123 A C 123 PRO 59.02 250 224 0 5.852 5.559 1.039 0.0353 0.0000 0.0000 0.0000 +124 A C 124 THR 59.08 250 224 0 5.852 5.559 1.039 0.0343 0.0000 0.0000 0.0000 +125 A C 125 ALA 61.78 250 224 0 5.852 5.559 1.039 0.0339 0.0000 0.0000 0.0000 +126 A C 126 HIS 56.65 250 224 0 5.852 5.559 1.039 0.0337 0.0000 0.0000 0.0000 +127 A C 127 PRO 56.24 250 224 0 5.852 5.559 1.039 0.0337 0.0000 0.0000 0.0000 +128 A C 128 SER 56.49 250 224 0 5.852 5.559 1.039 0.0335 0.0000 0.0000 0.0000 +129 A C 129 PRO 56.06 250 224 0 5.852 5.559 1.039 0.0334 0.0000 0.0000 0.0000 +130 A C 130 SER 56.99 250 224 0 5.852 5.559 1.039 0.0334 0.0000 0.0000 0.0000 +131 A C 131 PRO 55.76 250 224 0 5.852 5.559 1.039 0.0334 0.0000 0.0000 0.0000 +132 A C 132 THR 55.27 250 224 0 5.852 5.559 1.039 0.0333 0.0000 0.0000 0.0000 +133 A C 133 SER 54.17 250 224 0 5.852 5.559 1.039 0.0333 0.0000 0.0000 0.0000 +134 A C 134 GLU 54.74 250 224 0 5.852 5.559 1.039 0.0333 0.0000 0.0000 0.0000 +135 A C 135 ASN 54.86 250 224 0 5.852 5.559 1.039 0.0333 0.0000 0.0000 0.0000 +136 A C 136 LEU 57.00 250 224 0 5.852 5.559 1.039 0.0333 0.0000 0.0000 0.0000 +137 A C 137 TYR 56.24 250 224 0 5.852 5.559 1.039 0.0332 0.0000 0.0000 0.0000 +138 A C 138 PHE 54.98 250 224 0 5.852 5.559 1.039 0.0333 0.0000 0.0000 0.0000 +139 A C 139 GLN 50.56 250 224 0 5.852 5.559 1.039 0.0331 0.0000 0.0000 0.0000 +140 B A 1 GLN 91.54 259 240 1 5.949 5.742 1.039 0.1177 0.3236 0.3083 0.0144 +141 B A 2 VAL 95.94 259 240 118 5.949 5.742 4.013 0.3897 0.4458 0.4288 0.2717 +142 B A 3 GLN 96.94 259 240 119 5.949 5.742 4.031 0.4454 0.5083 0.4912 0.3273 +143 B A 4 LEU 98.27 259 240 120 5.949 5.742 4.050 0.5920 0.6745 0.6594 0.4981 +144 B A 5 VAL 98.39 259 240 120 5.949 5.742 4.050 0.6006 0.6845 0.6696 0.5091 +145 B A 6 GLN 98.48 259 240 120 5.949 5.742 4.050 0.6082 0.6934 0.6788 0.5195 +146 B A 7 SER 97.81 259 240 120 5.949 5.742 4.050 0.5302 0.6038 0.5873 0.4200 +147 B A 8 GLY 96.27 259 240 119 5.949 5.742 4.031 0.3823 0.4356 0.4187 0.2650 +148 B A 9 VAL 96.35 259 240 118 5.949 5.742 4.013 0.3637 0.4151 0.3984 0.2465 +149 B A 10 GLU 96.86 259 240 119 5.949 5.742 4.031 0.3976 0.4529 0.4358 0.2784 +150 B A 11 VAL 97.62 259 240 120 5.949 5.742 4.050 0.4790 0.5447 0.5276 0.3612 +151 B A 12 LYS 97.94 259 240 120 5.949 5.742 4.050 0.4692 0.5332 0.5160 0.3504 +152 B A 13 LYS 97.97 259 240 120 5.949 5.742 4.050 0.4167 0.4727 0.4555 0.2969 +153 B A 14 PRO 97.82 259 240 120 5.949 5.742 4.050 0.4347 0.4938 0.4766 0.3153 +154 B A 15 GLY 97.54 259 240 120 5.949 5.742 4.050 0.4268 0.4846 0.4674 0.3079 +155 B A 16 ALA 97.50 259 240 120 5.949 5.742 4.050 0.4574 0.5197 0.5026 0.3393 +156 B A 17 SER 97.79 259 240 120 5.949 5.742 4.050 0.5178 0.5892 0.5726 0.4052 +157 B A 18 VAL 98.14 259 240 120 5.949 5.742 4.050 0.5624 0.6406 0.6248 0.4597 +158 B A 19 LYS 98.20 259 240 120 5.949 5.742 4.050 0.6144 0.7005 0.6861 0.5284 +159 B A 20 VAL 98.43 259 240 120 5.949 5.742 4.050 0.6082 0.6934 0.6788 0.5203 +160 B A 21 SER 98.50 259 240 120 5.949 5.742 4.050 0.5953 0.6784 0.6633 0.5019 +161 B A 22 CYS 98.47 259 240 120 5.949 5.742 4.050 0.6185 0.7052 0.6910 0.5348 +162 B A 23 LYS 98.42 259 240 120 5.949 5.742 4.050 0.6144 0.7005 0.6861 0.5286 +163 B A 24 ALA 98.08 259 240 120 5.949 5.742 4.050 0.5973 0.6807 0.6658 0.5050 +164 B A 25 SER 97.70 259 240 120 5.949 5.742 4.050 0.5274 0.6007 0.5843 0.4180 +165 B A 26 GLY 97.40 259 240 120 5.949 5.742 4.050 0.5223 0.5953 0.5789 0.4132 +166 B A 27 TYR 96.18 259 240 120 5.949 5.742 4.050 0.6140 0.7011 0.6869 0.5317 +167 B A 28 THR 94.33 259 240 120 5.949 5.742 4.050 0.6183 0.7056 0.6914 0.5365 +168 B A 29 PHE 95.35 259 240 120 5.949 5.742 4.050 0.6362 0.7261 0.7126 0.5624 +169 B A 30 THR 92.22 259 240 120 5.949 5.742 4.050 0.5938 0.6771 0.6624 0.5053 +170 B A 31 ASN 91.65 259 240 119 5.949 5.742 4.031 0.5758 0.6606 0.6457 0.4855 +171 B A 32 TYR 94.82 259 240 120 5.949 5.742 4.050 0.6088 0.6947 0.6806 0.5288 +172 B A 33 TYR 97.03 259 240 120 5.949 5.742 4.050 0.6842 0.7807 0.7692 0.6348 +173 B A 34 MET 98.24 259 240 121 5.949 5.742 4.068 0.6937 0.7873 0.7761 0.6468 +174 B A 35 TYR 98.38 259 240 121 5.949 5.742 4.068 0.6901 0.7834 0.7720 0.6413 +175 B A 36 TRP 98.60 259 240 121 5.949 5.742 4.068 0.6919 0.7851 0.7737 0.6431 +176 B A 37 VAL 98.62 259 240 120 5.949 5.742 4.050 0.6688 0.7630 0.7507 0.6090 +177 B A 38 ARG 98.29 259 240 120 5.949 5.742 4.050 0.5803 0.6615 0.6463 0.4862 +178 B A 39 GLN 97.96 259 240 120 5.949 5.742 4.050 0.5868 0.6687 0.6536 0.4925 +179 B A 40 ALA 96.46 259 240 120 5.949 5.742 4.050 0.4868 0.5535 0.5367 0.3723 +180 B A 41 PRO 94.76 259 240 116 5.949 5.742 3.975 0.3503 0.4027 0.3863 0.2354 +181 B A 42 GLY 90.49 259 240 51 5.949 5.742 2.294 0.2334 0.3189 0.3039 0.0660 +182 B A 43 GLN 92.41 259 240 77 5.949 5.742 3.108 0.2687 0.3460 0.3306 0.1292 +183 B A 44 GLY 93.45 259 240 115 5.949 5.742 3.956 0.3523 0.4073 0.3909 0.2378 +184 B A 45 LEU 97.70 259 240 120 5.949 5.742 4.050 0.5892 0.6717 0.6565 0.4953 +185 B A 46 GLU 97.78 259 240 120 5.949 5.742 4.050 0.6094 0.6949 0.6805 0.5235 +186 B A 47 TRP 97.86 259 240 120 5.949 5.742 4.050 0.6540 0.7463 0.7334 0.5871 +187 B A 48 MET 98.02 259 240 120 5.949 5.742 4.050 0.6602 0.7532 0.7405 0.5959 +188 B A 49 GLY 97.79 259 240 120 5.949 5.742 4.050 0.6147 0.7010 0.6868 0.5322 +189 B A 50 GLY 97.63 259 240 120 5.949 5.742 4.050 0.6402 0.7305 0.7171 0.5685 +190 B A 51 ILE 97.68 259 240 120 5.949 5.742 4.050 0.6936 0.7917 0.7806 0.6499 +191 B A 52 ASN 95.61 259 240 121 5.949 5.742 4.068 0.6881 0.7813 0.7698 0.6381 +192 B A 53 PRO 94.44 259 240 120 5.949 5.742 4.050 0.6420 0.7326 0.7194 0.5712 +193 B A 54 SER 91.08 259 240 120 5.949 5.742 4.050 0.6236 0.7111 0.6972 0.5442 +194 B A 55 ASN 89.80 259 240 120 5.949 5.742 4.050 0.5939 0.6767 0.6620 0.5044 +195 B A 56 GLY 93.37 259 240 120 5.949 5.742 4.050 0.6004 0.6839 0.6693 0.5125 +196 B A 57 GLY 94.25 259 240 120 5.949 5.742 4.050 0.6193 0.7059 0.6919 0.5384 +197 B A 58 THR 96.14 259 240 120 5.949 5.742 4.050 0.6546 0.7468 0.7340 0.5900 +198 B A 59 ASN 96.07 259 240 120 5.949 5.742 4.050 0.6347 0.7241 0.7106 0.5610 +199 B A 60 PHE 96.68 259 240 120 5.949 5.742 4.050 0.6427 0.7332 0.7200 0.5719 +200 B A 61 ASN 96.84 259 240 120 5.949 5.742 4.050 0.6055 0.6904 0.6758 0.5186 +201 B A 62 GLU 96.07 259 240 120 5.949 5.742 4.050 0.5479 0.6239 0.6080 0.4446 +202 B A 63 LYS 94.59 259 240 120 5.949 5.742 4.050 0.4935 0.5615 0.5448 0.3809 +203 B A 64 PHE 94.83 259 240 118 5.949 5.742 4.013 0.4124 0.4714 0.4546 0.2961 +204 B A 65 LYS 88.94 259 240 45 5.949 5.742 2.053 0.2344 0.3332 0.3181 0.0581 +205 B A 66 ASN 93.42 259 240 59 5.949 5.742 2.578 0.2549 0.3499 0.3345 0.0950 +206 B A 67 ARG 96.89 259 240 120 5.949 5.742 4.050 0.4336 0.4924 0.4754 0.3165 +207 B A 68 VAL 97.61 259 240 120 5.949 5.742 4.050 0.5555 0.6323 0.6164 0.4521 +208 B A 69 THR 97.89 259 240 120 5.949 5.742 4.050 0.6221 0.7088 0.6947 0.5398 +209 B A 70 LEU 98.13 259 240 121 5.949 5.742 4.068 0.6582 0.7464 0.7336 0.5906 +210 B A 71 THR 98.16 259 240 121 5.949 5.742 4.068 0.6433 0.7292 0.7158 0.5681 +211 B A 72 THR 97.57 259 240 120 5.949 5.742 4.050 0.6100 0.6951 0.6807 0.5233 +212 B A 73 ASP 97.30 259 240 120 5.949 5.742 4.050 0.5973 0.6805 0.6657 0.5061 +213 B A 74 SER 93.86 259 240 120 5.949 5.742 4.050 0.5187 0.5907 0.5742 0.4086 +214 B A 75 SER 95.53 259 240 120 5.949 5.742 4.050 0.5291 0.6025 0.5862 0.4207 +215 B A 76 THR 97.40 259 240 120 5.949 5.742 4.050 0.5613 0.6397 0.6239 0.4592 +216 B A 77 THR 97.66 259 240 120 5.949 5.742 4.050 0.6017 0.6862 0.6715 0.5118 +217 B A 78 THR 98.27 259 240 120 5.949 5.742 4.050 0.6387 0.7285 0.7149 0.5635 +218 B A 79 ALA 98.43 259 240 120 5.949 5.742 4.050 0.6495 0.7405 0.7273 0.5788 +219 B A 80 TYR 98.53 259 240 120 5.949 5.742 4.050 0.6691 0.7632 0.7508 0.6086 +220 B A 81 MET 98.52 259 240 120 5.949 5.742 4.050 0.6497 0.7408 0.7277 0.5794 +221 B A 82 GLU 98.34 259 240 120 5.949 5.742 4.050 0.6322 0.7208 0.7071 0.5539 +222 B A 83 LEU 98.18 259 240 120 5.949 5.742 4.050 0.6108 0.6958 0.6813 0.5231 +223 B A 84 LYS 97.74 259 240 120 5.949 5.742 4.050 0.4907 0.5580 0.5411 0.3759 +224 B A 85 SER 97.42 259 240 120 5.949 5.742 4.050 0.5035 0.5729 0.5561 0.3895 +225 B A 86 LEU 97.81 259 240 120 5.949 5.742 4.050 0.5279 0.6006 0.5841 0.4167 +226 B A 87 GLN 96.89 259 240 120 5.949 5.742 4.050 0.4376 0.4970 0.4799 0.3186 +227 B A 88 PHE 96.60 259 240 120 5.949 5.742 4.050 0.4787 0.5447 0.5276 0.3618 +228 B A 89 ASP 96.18 259 240 119 5.949 5.742 4.031 0.4309 0.4912 0.4740 0.3119 +229 B A 90 ASP 97.56 259 240 120 5.949 5.742 4.050 0.5571 0.6346 0.6187 0.4528 +230 B A 91 THR 98.09 259 240 120 5.949 5.742 4.050 0.5860 0.6678 0.6525 0.4897 +231 B A 92 ALA 98.30 259 240 120 5.949 5.742 4.050 0.5836 0.6651 0.6498 0.4868 +232 B A 93 VAL 98.33 259 240 120 5.949 5.742 4.050 0.6460 0.7371 0.7239 0.5744 +233 B A 94 TYR 98.59 259 240 120 5.949 5.742 4.050 0.6725 0.7671 0.7549 0.6139 +234 B A 95 TYR 98.66 259 240 120 5.949 5.742 4.050 0.6764 0.7722 0.7602 0.6212 +235 B A 96 CYS 98.67 259 240 120 5.949 5.742 4.050 0.6520 0.7438 0.7309 0.5843 +236 B A 97 ALA 98.48 259 240 120 5.949 5.742 4.050 0.6532 0.7454 0.7325 0.5868 +237 B A 98 ARG 97.38 259 240 120 5.949 5.742 4.050 0.5585 0.6373 0.6219 0.4622 +238 B A 99 ARG 96.24 259 240 120 5.949 5.742 4.050 0.5938 0.6774 0.6629 0.5081 +239 B A 100 ASP 93.65 259 240 120 5.949 5.742 4.050 0.6577 0.7512 0.7387 0.5963 +240 B A 101 TYR 92.07 259 240 120 5.949 5.742 4.050 0.6328 0.7227 0.7094 0.5617 +241 B A 102 ARG 90.36 259 240 120 5.949 5.742 4.050 0.6204 0.7079 0.6941 0.5438 +242 B A 103 PHE 90.36 259 240 120 5.949 5.742 4.050 0.5972 0.6818 0.6676 0.5145 +243 B A 104 ASP 91.68 259 240 120 5.949 5.742 4.050 0.6220 0.7100 0.6962 0.5449 +244 B A 105 MET 92.24 259 240 120 5.949 5.742 4.050 0.5966 0.6806 0.6660 0.5096 +245 B A 106 GLY 95.45 259 240 120 5.949 5.742 4.050 0.5840 0.6662 0.6512 0.4927 +246 B A 107 PHE 97.84 259 240 120 5.949 5.742 4.050 0.6587 0.7519 0.7392 0.5955 +247 B A 108 ASP 96.09 259 240 120 5.949 5.742 4.050 0.5608 0.6394 0.6238 0.4623 +248 B A 109 TYR 97.68 259 240 120 5.949 5.742 4.050 0.6092 0.6951 0.6806 0.5237 +249 B A 110 TRP 98.50 259 240 120 5.949 5.742 4.050 0.6591 0.7521 0.7394 0.5947 +250 B A 111 GLY 98.36 259 240 120 5.949 5.742 4.050 0.6142 0.7008 0.6865 0.5303 +251 B A 112 GLN 97.87 259 240 120 5.949 5.742 4.050 0.5730 0.6536 0.6381 0.4747 +252 B A 113 GLY 98.24 259 240 120 5.949 5.742 4.050 0.5468 0.6231 0.6070 0.4413 +253 B A 114 THR 98.30 259 240 120 5.949 5.742 4.050 0.6224 0.7097 0.6955 0.5395 +254 B A 115 THR 97.94 259 240 120 5.949 5.742 4.050 0.5838 0.6654 0.6501 0.4871 +255 B A 116 VAL 98.19 259 240 120 5.949 5.742 4.050 0.5950 0.6779 0.6628 0.5011 +256 B A 117 THR 97.87 259 240 120 5.949 5.742 4.050 0.5419 0.6172 0.6009 0.4338 +257 B A 118 VAL 97.57 259 240 120 5.949 5.742 4.050 0.4739 0.5393 0.5221 0.3559 +258 B A 119 SER 95.80 259 240 30 5.949 5.742 1.258 0.2035 0.3194 0.3044 0.0209 +259 B A 120 SER 89.81 259 240 0 5.949 5.742 1.039 0.0589 0.0000 0.0000 0.0000 +140 B C 1 GLN 91.54 231 230 5 5.640 5.629 1.039 0.1389 0.2746 0.2738 0.0128 +141 B C 2 VAL 95.94 231 230 111 5.640 5.629 3.878 0.5954 0.5954 0.5945 0.4179 +142 B C 3 GLN 96.94 231 230 111 5.640 5.629 3.878 0.6132 0.6132 0.6123 0.4363 +143 B C 4 LEU 98.27 231 230 111 5.640 5.629 3.878 0.7976 0.7976 0.7969 0.6555 +144 B C 5 VAL 98.39 231 230 111 5.640 5.629 3.878 0.8093 0.8093 0.8087 0.6717 +145 B C 6 GLN 98.48 231 230 111 5.640 5.629 3.878 0.8288 0.8288 0.8282 0.6995 +146 B C 7 SER 97.81 231 230 111 5.640 5.629 3.878 0.7336 0.7336 0.7328 0.5707 +147 B C 8 GLY 96.27 231 230 111 5.640 5.629 3.878 0.5723 0.5723 0.5713 0.3937 +148 B C 9 VAL 96.35 231 230 111 5.640 5.629 3.878 0.6027 0.6027 0.6018 0.4236 +149 B C 10 GLU 96.86 231 230 111 5.640 5.629 3.878 0.6324 0.6324 0.6315 0.4543 +150 B C 11 VAL 97.62 231 230 111 5.640 5.629 3.878 0.7445 0.7445 0.7438 0.5842 +151 B C 12 LYS 97.94 231 230 111 5.640 5.629 3.878 0.6934 0.6934 0.6925 0.5215 +152 B C 13 LYS 97.97 231 230 111 5.640 5.629 3.878 0.6056 0.6056 0.6047 0.4253 +153 B C 14 PRO 97.82 231 230 111 5.640 5.629 3.878 0.6380 0.6380 0.6371 0.4590 +154 B C 15 GLY 97.54 231 230 111 5.640 5.629 3.878 0.5875 0.5875 0.5865 0.4070 +155 B C 16 ALA 97.50 231 230 111 5.640 5.629 3.878 0.6058 0.6058 0.6049 0.4256 +156 B C 17 SER 97.79 231 230 111 5.640 5.629 3.878 0.6883 0.6883 0.6874 0.5155 +157 B C 18 VAL 98.14 231 230 111 5.640 5.629 3.878 0.7390 0.7390 0.7383 0.5772 +158 B C 19 LYS 98.20 231 230 111 5.640 5.629 3.878 0.7910 0.7910 0.7903 0.6452 +159 B C 20 VAL 98.43 231 230 111 5.640 5.629 3.878 0.7986 0.7986 0.7979 0.6559 +160 B C 21 SER 98.50 231 230 111 5.640 5.629 3.878 0.7647 0.7647 0.7639 0.6101 +161 B C 22 CYS 98.47 231 230 111 5.640 5.629 3.878 0.8279 0.8279 0.8274 0.6982 +162 B C 23 LYS 98.42 231 230 111 5.640 5.629 3.878 0.7911 0.7911 0.7904 0.6454 +163 B C 24 ALA 98.08 231 230 111 5.640 5.629 3.878 0.7556 0.7556 0.7549 0.5984 +164 B C 25 SER 97.70 231 230 111 5.640 5.629 3.878 0.6786 0.6786 0.6777 0.5052 +165 B C 26 GLY 97.40 231 230 111 5.640 5.629 3.878 0.6454 0.6454 0.6445 0.4680 +166 B C 27 TYR 96.18 231 230 111 5.640 5.629 3.878 0.7570 0.7570 0.7562 0.6002 +167 B C 28 THR 94.33 231 230 111 5.640 5.629 3.878 0.7319 0.7319 0.7311 0.5681 +168 B C 29 PHE 95.35 231 230 111 5.640 5.629 3.878 0.7589 0.7589 0.7582 0.6028 +169 B C 30 THR 92.22 231 230 111 5.640 5.629 3.878 0.6504 0.6504 0.6495 0.4747 +170 B C 31 ASN 91.65 231 230 111 5.640 5.629 3.878 0.6707 0.6707 0.6698 0.4990 +171 B C 32 TYR 94.82 231 230 111 5.640 5.629 3.878 0.7287 0.7287 0.7280 0.5692 +172 B C 33 TYR 97.03 231 230 111 5.640 5.629 3.878 0.8468 0.8468 0.8462 0.7267 +173 B C 34 MET 98.24 231 230 111 5.640 5.629 3.878 0.8796 0.8796 0.8792 0.7782 +174 B C 35 TYR 98.38 231 230 111 5.640 5.629 3.878 0.8871 0.8871 0.8867 0.7905 +175 B C 36 TRP 98.60 231 230 111 5.640 5.629 3.878 0.8987 0.8987 0.8983 0.8097 +176 B C 37 VAL 98.62 231 230 111 5.640 5.629 3.878 0.8906 0.8906 0.8902 0.7966 +177 B C 38 ARG 98.29 231 230 111 5.640 5.629 3.878 0.8219 0.8219 0.8214 0.6918 +178 B C 39 GLN 97.96 231 230 111 5.640 5.629 3.878 0.8596 0.8596 0.8591 0.7470 +179 B C 40 ALA 96.46 231 230 111 5.640 5.629 3.878 0.7656 0.7656 0.7649 0.6137 +180 B C 41 PRO 94.76 231 230 111 5.640 5.629 3.878 0.6210 0.6210 0.6201 0.4464 +181 B C 42 GLY 90.49 231 230 111 5.640 5.629 3.878 0.5325 0.5325 0.5316 0.3622 +182 B C 43 GLN 92.41 231 230 111 5.640 5.629 3.878 0.5888 0.5888 0.5879 0.4175 +183 B C 44 GLY 93.45 231 230 111 5.640 5.629 3.878 0.6157 0.6157 0.6148 0.4459 +184 B C 45 LEU 97.70 231 230 111 5.640 5.629 3.878 0.8643 0.8643 0.8638 0.7558 +185 B C 46 GLU 97.78 231 230 111 5.640 5.629 3.878 0.8683 0.8683 0.8678 0.7616 +186 B C 47 TRP 97.86 231 230 111 5.640 5.629 3.878 0.8951 0.8951 0.8947 0.8042 +187 B C 48 MET 98.02 231 230 111 5.640 5.629 3.878 0.8824 0.8824 0.8819 0.7830 +188 B C 49 GLY 97.79 231 230 111 5.640 5.629 3.878 0.7907 0.7907 0.7900 0.6482 +189 B C 50 GLY 97.63 231 230 111 5.640 5.629 3.878 0.8068 0.8068 0.8062 0.6695 +190 B C 51 ILE 97.68 231 230 111 5.640 5.629 3.878 0.8686 0.8686 0.8682 0.7605 +191 B C 52 ASN 95.61 231 230 111 5.640 5.629 3.878 0.8303 0.8303 0.8297 0.7022 +192 B C 53 PRO 94.44 231 230 111 5.640 5.629 3.878 0.7558 0.7558 0.7551 0.6003 +193 B C 54 SER 91.08 231 230 111 5.640 5.629 3.878 0.6896 0.6896 0.6887 0.5178 +194 B C 55 ASN 89.80 231 230 111 5.640 5.629 3.878 0.6153 0.6153 0.6144 0.4371 +195 B C 56 GLY 93.37 231 230 111 5.640 5.629 3.878 0.6639 0.6639 0.6630 0.4896 +196 B C 57 GLY 94.25 231 230 111 5.640 5.629 3.878 0.7271 0.7271 0.7263 0.5652 +197 B C 58 THR 96.14 231 230 111 5.640 5.629 3.878 0.8098 0.8098 0.8092 0.6731 +198 B C 59 ASN 96.07 231 230 111 5.640 5.629 3.878 0.7947 0.7947 0.7940 0.6532 +199 B C 60 PHE 96.68 231 230 111 5.640 5.629 3.878 0.8034 0.8034 0.8027 0.6648 +200 B C 61 ASN 96.84 231 230 111 5.640 5.629 3.878 0.7954 0.7954 0.7947 0.6545 +201 B C 62 GLU 96.07 231 230 111 5.640 5.629 3.878 0.7350 0.7350 0.7342 0.5770 +202 B C 63 LYS 94.59 231 230 111 5.640 5.629 3.878 0.6899 0.6899 0.6891 0.5228 +203 B C 64 PHE 94.83 231 230 111 5.640 5.629 3.878 0.6457 0.6457 0.6448 0.4739 +204 B C 65 LYS 88.94 231 230 111 5.640 5.629 3.878 0.4054 0.4054 0.4045 0.2509 +205 B C 66 ASN 93.42 231 230 95 5.640 5.629 3.543 0.3539 0.3755 0.3746 0.1976 +206 B C 67 ARG 96.89 231 230 111 5.640 5.629 3.878 0.5522 0.5522 0.5512 0.3752 +207 B C 68 VAL 97.61 231 230 111 5.640 5.629 3.878 0.6609 0.6609 0.6600 0.4859 +208 B C 69 THR 97.89 231 230 111 5.640 5.629 3.878 0.7220 0.7220 0.7212 0.5568 +209 B C 70 LEU 98.13 231 230 111 5.640 5.629 3.878 0.8149 0.8149 0.8143 0.6790 +210 B C 71 THR 98.16 231 230 111 5.640 5.629 3.878 0.7729 0.7729 0.7722 0.6213 +211 B C 72 THR 97.57 231 230 111 5.640 5.629 3.878 0.7290 0.7290 0.7282 0.5654 +212 B C 73 ASP 97.30 231 230 111 5.640 5.629 3.878 0.7193 0.7193 0.7185 0.5524 +213 B C 74 SER 93.86 231 230 111 5.640 5.629 3.878 0.5595 0.5595 0.5585 0.3797 +214 B C 75 SER 95.53 231 230 111 5.640 5.629 3.878 0.5470 0.5470 0.5461 0.3675 +215 B C 76 THR 97.40 231 230 111 5.640 5.629 3.878 0.7137 0.7137 0.7129 0.5456 +216 B C 77 THR 97.66 231 230 111 5.640 5.629 3.878 0.7624 0.7624 0.7617 0.6067 +217 B C 78 THR 98.27 231 230 111 5.640 5.629 3.878 0.8149 0.8149 0.8143 0.6790 +218 B C 79 ALA 98.43 231 230 111 5.640 5.629 3.878 0.8200 0.8200 0.8194 0.6864 +219 B C 80 TYR 98.53 231 230 111 5.640 5.629 3.878 0.8402 0.8402 0.8397 0.7159 +220 B C 81 MET 98.52 231 230 111 5.640 5.629 3.878 0.8321 0.8321 0.8316 0.7042 +221 B C 82 GLU 98.34 231 230 111 5.640 5.629 3.878 0.7877 0.7877 0.7870 0.6411 +222 B C 83 LEU 98.18 231 230 111 5.640 5.629 3.878 0.7869 0.7869 0.7862 0.6396 +223 B C 84 LYS 97.74 231 230 111 5.640 5.629 3.878 0.6189 0.6189 0.6179 0.4396 +224 B C 85 SER 97.42 231 230 111 5.640 5.629 3.878 0.6608 0.6608 0.6599 0.4840 +225 B C 86 LEU 97.81 231 230 111 5.640 5.629 3.878 0.7320 0.7320 0.7312 0.5682 +226 B C 87 GLN 96.89 231 230 111 5.640 5.629 3.878 0.6738 0.6738 0.6729 0.4995 +227 B C 88 PHE 96.60 231 230 111 5.640 5.629 3.878 0.7562 0.7562 0.7554 0.5989 +228 B C 89 ASP 96.18 231 230 111 5.640 5.629 3.878 0.6756 0.6756 0.6748 0.5029 +229 B C 90 ASP 97.56 231 230 111 5.640 5.629 3.878 0.8141 0.8141 0.8135 0.6780 +230 B C 91 THR 98.09 231 230 111 5.640 5.629 3.878 0.8555 0.8555 0.8550 0.7398 +231 B C 92 ALA 98.30 231 230 111 5.640 5.629 3.878 0.8533 0.8533 0.8528 0.7367 +232 B C 93 VAL 98.33 231 230 111 5.640 5.629 3.878 0.8905 0.8905 0.8901 0.7960 +233 B C 94 TYR 98.59 231 230 111 5.640 5.629 3.878 0.8965 0.8965 0.8961 0.8058 +234 B C 95 TYR 98.66 231 230 111 5.640 5.629 3.878 0.9033 0.9033 0.9029 0.8175 +235 B C 96 CYS 98.67 231 230 111 5.640 5.629 3.878 0.8766 0.8766 0.8761 0.7737 +236 B C 97 ALA 98.48 231 230 111 5.640 5.629 3.878 0.8583 0.8583 0.8578 0.7456 +237 B C 98 ARG 97.38 231 230 111 5.640 5.629 3.878 0.7147 0.7147 0.7139 0.5540 +238 B C 99 ARG 96.24 231 230 111 5.640 5.629 3.878 0.7461 0.7461 0.7454 0.5918 +239 B C 100 ASP 93.65 231 230 111 5.640 5.629 3.878 0.8060 0.8060 0.8053 0.6681 +240 B C 101 TYR 92.07 231 230 111 5.640 5.629 3.878 0.7318 0.7318 0.7310 0.5701 +241 B C 102 ARG 90.36 231 230 111 5.640 5.629 3.878 0.6958 0.6958 0.6949 0.5284 +242 B C 103 PHE 90.36 231 230 111 5.640 5.629 3.878 0.7278 0.7278 0.7271 0.5683 +243 B C 104 ASP 91.68 231 230 111 5.640 5.629 3.878 0.8031 0.8031 0.8025 0.6653 +244 B C 105 MET 92.24 231 230 111 5.640 5.629 3.878 0.7802 0.7802 0.7796 0.6351 +245 B C 106 GLY 95.45 231 230 111 5.640 5.629 3.878 0.8093 0.8093 0.8087 0.6759 +246 B C 107 PHE 97.84 231 230 111 5.640 5.629 3.878 0.9033 0.9033 0.9030 0.8181 +247 B C 108 ASP 96.09 231 230 111 5.640 5.629 3.878 0.7987 0.7987 0.7980 0.6603 +248 B C 109 TYR 97.68 231 230 111 5.640 5.629 3.878 0.8527 0.8527 0.8522 0.7369 +249 B C 110 TRP 98.50 231 230 111 5.640 5.629 3.878 0.8956 0.8956 0.8953 0.8050 +250 B C 111 GLY 98.36 231 230 111 5.640 5.629 3.878 0.8497 0.8497 0.8492 0.7320 +251 B C 112 GLN 97.87 231 230 111 5.640 5.629 3.878 0.8275 0.8275 0.8270 0.6989 +252 B C 113 GLY 98.24 231 230 111 5.640 5.629 3.878 0.8086 0.8086 0.8080 0.6715 +253 B C 114 THR 98.30 231 230 111 5.640 5.629 3.878 0.8612 0.8612 0.8607 0.7488 +254 B C 115 THR 97.94 231 230 111 5.640 5.629 3.878 0.8492 0.8492 0.8487 0.7304 +255 B C 116 VAL 98.19 231 230 111 5.640 5.629 3.878 0.8441 0.8441 0.8436 0.7223 +256 B C 117 THR 97.87 231 230 111 5.640 5.629 3.878 0.8168 0.8168 0.8162 0.6821 +257 B C 118 VAL 97.57 231 230 111 5.640 5.629 3.878 0.7193 0.7193 0.7185 0.5531 +258 B C 119 SER 95.80 231 230 77 5.640 5.629 3.108 0.2946 0.3313 0.3304 0.1329 +259 B C 120 SER 89.81 231 230 0 5.640 5.629 1.039 0.0810 0.0000 0.0000 0.0000 +260 C A 1 GLU 91.76 250 230 10 5.852 5.629 1.039 0.1644 0.3252 0.3086 0.0153 +261 C A 2 ILE 96.66 250 230 119 5.852 5.629 4.031 0.4999 0.5720 0.5535 0.3945 +262 C A 3 VAL 97.63 250 230 120 5.852 5.629 4.050 0.5914 0.6742 0.6575 0.5054 +263 C A 4 LEU 98.27 250 230 120 5.852 5.629 4.050 0.6219 0.7092 0.6936 0.5467 +264 C A 5 THR 98.21 250 230 120 5.852 5.629 4.050 0.5991 0.6831 0.6667 0.5158 +265 C A 6 GLN 98.41 250 230 120 5.852 5.629 4.050 0.5894 0.6721 0.6554 0.5030 +266 C A 7 SER 97.39 250 230 119 5.852 5.629 4.031 0.4641 0.5304 0.5116 0.3547 +267 C A 8 PRO 97.53 250 230 119 5.852 5.629 4.031 0.3907 0.4457 0.4270 0.2800 +268 C A 9 ALA 97.28 250 230 119 5.852 5.629 4.031 0.4410 0.5037 0.4848 0.3291 +269 C A 10 THR 97.69 250 230 119 5.852 5.629 4.031 0.4451 0.5083 0.4894 0.3333 +270 C A 11 LEU 97.39 250 230 119 5.852 5.629 4.031 0.4178 0.4770 0.4581 0.3058 +271 C A 12 SER 97.36 250 230 119 5.852 5.629 4.031 0.4192 0.4785 0.4596 0.3073 +272 C A 13 LEU 97.29 250 230 118 5.852 5.629 4.013 0.3802 0.4356 0.4170 0.2696 +273 C A 14 SER 97.05 250 230 117 5.852 5.629 3.994 0.3470 0.3980 0.3798 0.2379 +274 C A 15 PRO 97.27 250 230 118 5.852 5.629 4.013 0.3675 0.4205 0.4021 0.2573 +275 C A 16 GLY 97.47 250 230 115 5.852 5.629 3.956 0.3614 0.4180 0.3997 0.2507 +276 C A 17 GLU 97.39 250 230 119 5.852 5.629 4.031 0.4435 0.5071 0.4883 0.3337 +277 C A 18 ARG 97.85 250 230 120 5.852 5.629 4.050 0.5435 0.6198 0.6021 0.4460 +278 C A 19 ALA 97.96 250 230 120 5.852 5.629 4.050 0.5190 0.5916 0.5734 0.4170 +279 C A 20 THR 98.07 250 230 120 5.852 5.629 4.050 0.5499 0.6271 0.6095 0.4537 +280 C A 21 LEU 98.42 250 230 120 5.852 5.629 4.050 0.5800 0.6615 0.6446 0.4914 +281 C A 22 SER 98.45 250 230 120 5.852 5.629 4.050 0.5481 0.6249 0.6072 0.4515 +282 C A 23 CYS 98.47 250 230 120 5.852 5.629 4.050 0.5926 0.6760 0.6595 0.5086 +283 C A 24 ARG 98.27 250 230 120 5.852 5.629 4.050 0.5786 0.6602 0.6433 0.4903 +284 C A 25 ALA 97.98 250 230 120 5.852 5.629 4.050 0.6006 0.6852 0.6690 0.5192 +285 C A 26 SER 97.77 250 230 120 5.852 5.629 4.050 0.5583 0.6367 0.6193 0.4642 +286 C A 27 LYS 96.26 250 230 119 5.852 5.629 4.031 0.5146 0.5894 0.5713 0.4141 +287 C A 28 GLY 94.63 250 230 119 5.852 5.629 4.031 0.5004 0.5731 0.5549 0.3982 +288 C A 29 VAL 93.95 250 230 119 5.852 5.629 4.031 0.5067 0.5804 0.5623 0.4063 +289 C A 30 SER 87.77 250 230 118 5.852 5.629 4.013 0.4277 0.4918 0.4734 0.3217 +290 C A 31 THR 83.08 250 230 104 5.852 5.629 3.736 0.3580 0.4340 0.4161 0.2472 +291 C A 32 SER 77.13 250 230 92 5.852 5.629 3.475 0.3284 0.4185 0.4007 0.2106 +292 C A 33 GLY 78.32 250 230 74 5.852 5.629 3.027 0.2891 0.4087 0.3910 0.1637 +293 C A 34 TYR 84.07 250 230 99 5.852 5.629 3.631 0.3556 0.4437 0.4257 0.2451 +294 C A 35 SER 92.36 250 230 119 5.852 5.629 4.031 0.5141 0.5893 0.5716 0.4180 +295 C A 36 TYR 94.22 250 230 120 5.852 5.629 4.050 0.6092 0.6952 0.6794 0.5337 +296 C A 37 LEU 97.09 250 230 120 5.852 5.629 4.050 0.6368 0.7270 0.7121 0.5714 +297 C A 38 HIS 97.86 250 230 120 5.852 5.629 4.050 0.6582 0.7518 0.7378 0.6024 +298 C A 39 TRP 98.70 250 230 120 5.852 5.629 4.050 0.6724 0.7680 0.7546 0.6231 +299 C A 40 TYR 98.74 250 230 120 5.852 5.629 4.050 0.6741 0.7697 0.7564 0.6253 +300 C A 41 GLN 98.63 250 230 120 5.852 5.629 4.050 0.6418 0.7329 0.7181 0.5771 +301 C A 42 GLN 98.13 250 230 120 5.852 5.629 4.050 0.6104 0.6964 0.6805 0.5325 +302 C A 43 LYS 97.15 250 230 120 5.852 5.629 4.050 0.5415 0.6172 0.5994 0.4436 +303 C A 44 PRO 94.72 250 230 118 5.852 5.629 4.013 0.3792 0.4336 0.4151 0.2681 +304 C A 45 GLY 94.00 250 230 118 5.852 5.629 4.013 0.3621 0.4143 0.3960 0.2529 +305 C A 46 GLN 96.44 250 230 120 5.852 5.629 4.050 0.5168 0.5888 0.5705 0.4138 +306 C A 47 ALA 97.62 250 230 120 5.852 5.629 4.050 0.5598 0.6384 0.6210 0.4659 +307 C A 48 PRO 98.02 250 230 120 5.852 5.629 4.050 0.5776 0.6586 0.6416 0.4884 +308 C A 49 ARG 98.14 250 230 120 5.852 5.629 4.050 0.5947 0.6788 0.6624 0.5128 +309 C A 50 LEU 98.06 250 230 120 5.852 5.629 4.050 0.6576 0.7505 0.7364 0.5998 +310 C A 51 LEU 98.00 250 230 120 5.852 5.629 4.050 0.6293 0.7189 0.7037 0.5601 +311 C A 52 ILE 97.44 250 230 120 5.852 5.629 4.050 0.6540 0.7467 0.7325 0.5954 +312 C A 53 TYR 95.19 250 230 120 5.852 5.629 4.050 0.6621 0.7565 0.7427 0.6085 +313 C A 54 LEU 93.80 250 230 120 5.852 5.629 4.050 0.6562 0.7493 0.7352 0.5988 +314 C A 55 ALA 95.61 250 230 120 5.852 5.629 4.050 0.6092 0.6958 0.6800 0.5339 +315 C A 56 SER 93.99 250 230 120 5.852 5.629 4.050 0.5797 0.6619 0.6452 0.4946 +316 C A 57 TYR 93.27 250 230 120 5.852 5.629 4.050 0.6352 0.7254 0.7104 0.5682 +317 C A 58 LEU 94.13 250 230 120 5.852 5.629 4.050 0.6120 0.6989 0.6832 0.5370 +318 C A 59 GLU 94.70 250 230 120 5.852 5.629 4.050 0.5687 0.6489 0.6319 0.4792 +319 C A 60 SER 93.02 250 230 119 5.852 5.629 4.031 0.4988 0.5713 0.5531 0.3962 +320 C A 61 GLY 94.56 250 230 119 5.852 5.629 4.031 0.4460 0.5103 0.4917 0.3384 +321 C A 62 VAL 97.30 250 230 120 5.852 5.629 4.050 0.5624 0.6416 0.6244 0.4701 +322 C A 63 PRO 97.68 250 230 119 5.852 5.629 4.031 0.5131 0.5878 0.5696 0.4111 +323 C A 64 ALA 97.12 250 230 119 5.852 5.629 4.031 0.4525 0.5172 0.4985 0.3431 +324 C A 65 ARG 98.15 250 230 120 5.852 5.629 4.050 0.5206 0.5938 0.5756 0.4190 +325 C A 66 PHE 98.30 250 230 120 5.852 5.629 4.050 0.6058 0.6914 0.6753 0.5262 +326 C A 67 SER 98.05 250 230 120 5.852 5.629 4.050 0.5569 0.6352 0.6179 0.4639 +327 C A 68 GLY 97.59 250 230 119 5.852 5.629 4.031 0.5143 0.5887 0.5705 0.4127 +328 C A 69 SER 97.11 250 230 119 5.852 5.629 4.031 0.4798 0.5490 0.5306 0.3741 +329 C A 70 GLY 95.78 250 230 112 5.852 5.629 3.897 0.3666 0.4298 0.4116 0.2570 +330 C A 71 SER 92.39 250 230 102 5.852 5.629 3.694 0.3304 0.4017 0.3837 0.2156 +331 C A 72 GLY 92.34 250 230 101 5.852 5.629 3.673 0.3251 0.3950 0.3771 0.2092 +332 C A 73 THR 96.68 250 230 119 5.852 5.629 4.031 0.4653 0.5322 0.5136 0.3579 +333 C A 74 ASP 97.10 250 230 120 5.852 5.629 4.050 0.4863 0.5538 0.5352 0.3800 +334 C A 75 PHE 98.23 250 230 120 5.852 5.629 4.050 0.6061 0.6916 0.6755 0.5268 +335 C A 76 THR 98.46 250 230 120 5.852 5.629 4.050 0.5916 0.6752 0.6587 0.5073 +336 C A 77 LEU 98.57 250 230 120 5.852 5.629 4.050 0.6278 0.7163 0.7009 0.5558 +337 C A 78 THR 98.40 250 230 120 5.852 5.629 4.050 0.5963 0.6806 0.6642 0.5140 +338 C A 79 ILE 98.20 250 230 120 5.852 5.629 4.050 0.5959 0.6800 0.6636 0.5129 +339 C A 80 SER 97.99 250 230 119 5.852 5.629 4.031 0.4691 0.5367 0.5181 0.3612 +340 C A 81 SER 97.92 250 230 119 5.852 5.629 4.031 0.4403 0.5034 0.4847 0.3307 +341 C A 82 LEU 97.86 250 230 120 5.852 5.629 4.050 0.4888 0.5567 0.5381 0.3818 +342 C A 83 GLU 97.62 250 230 119 5.852 5.629 4.031 0.4907 0.5616 0.5429 0.3837 +343 C A 84 PRO 96.73 250 230 119 5.852 5.629 4.031 0.4185 0.4776 0.4588 0.3069 +344 C A 85 GLU 96.93 250 230 119 5.852 5.629 4.031 0.4462 0.5100 0.4911 0.3353 +345 C A 86 ASP 97.68 250 230 120 5.852 5.629 4.050 0.4956 0.5646 0.5460 0.3891 +346 C A 87 PHE 97.04 250 230 120 5.852 5.629 4.050 0.4742 0.5397 0.5210 0.3661 +347 C A 88 ALA 97.91 250 230 120 5.852 5.629 4.050 0.5217 0.5944 0.5762 0.4190 +348 C A 89 VAL 98.15 250 230 120 5.852 5.629 4.050 0.6210 0.7088 0.6932 0.5470 +349 C A 90 TYR 98.57 250 230 120 5.852 5.629 4.050 0.6534 0.7461 0.7318 0.5938 +350 C A 91 TYR 98.63 250 230 120 5.852 5.629 4.050 0.6550 0.7477 0.7335 0.5963 +351 C A 92 CYS 98.61 250 230 120 5.852 5.629 4.050 0.6330 0.7226 0.7075 0.5648 +352 C A 93 GLN 98.26 250 230 120 5.852 5.629 4.050 0.6160 0.7029 0.6873 0.5415 +353 C A 94 HIS 97.28 250 230 120 5.852 5.629 4.050 0.5899 0.6731 0.6567 0.5073 +354 C A 95 SER 94.29 250 230 119 5.852 5.629 4.031 0.5199 0.5955 0.5778 0.4231 +355 C A 96 ARG 92.20 250 230 119 5.852 5.629 4.031 0.4943 0.5658 0.5478 0.3939 +356 C A 97 ASP 91.72 250 230 119 5.852 5.629 4.031 0.4614 0.5275 0.5093 0.3579 +357 C A 98 LEU 94.36 250 230 120 5.852 5.629 4.050 0.5670 0.6464 0.6294 0.4776 +358 C A 99 PRO 96.35 250 230 120 5.852 5.629 4.050 0.5635 0.6426 0.6255 0.4735 +359 C A 100 LEU 97.02 250 230 120 5.852 5.629 4.050 0.6155 0.7024 0.6867 0.5408 +360 C A 101 THR 97.72 250 230 120 5.852 5.629 4.050 0.6123 0.6984 0.6825 0.5355 +361 C A 102 PHE 98.21 250 230 120 5.852 5.629 4.050 0.6489 0.7404 0.7260 0.5871 +362 C A 103 GLY 98.17 250 230 120 5.852 5.629 4.050 0.5824 0.6645 0.6477 0.4959 +363 C A 104 GLY 97.17 250 230 120 5.852 5.629 4.050 0.5179 0.5904 0.5723 0.4168 +364 C A 105 GLY 98.02 250 230 120 5.852 5.629 4.050 0.4921 0.5607 0.5422 0.3870 +365 C A 106 THR 98.27 250 230 120 5.852 5.629 4.050 0.5892 0.6719 0.6552 0.5033 +366 C A 107 LYS 97.79 250 230 120 5.852 5.629 4.050 0.5746 0.6551 0.6381 0.4843 +367 C A 108 VAL 98.01 250 230 120 5.852 5.629 4.050 0.5346 0.6092 0.5912 0.4342 +368 C A 109 GLU 96.99 250 230 118 5.852 5.629 4.013 0.3617 0.4136 0.3954 0.2526 +369 C A 110 ILE 94.40 250 230 34 5.852 5.629 1.509 0.2147 0.3086 0.2923 0.0291 +370 C A 111 LYS 90.68 250 230 0 5.852 5.629 1.039 0.0850 0.0000 0.0000 0.0000 +260 C B 1 GLU 91.76 231 231 31 5.640 5.640 1.325 0.2177 0.3287 0.3287 0.0276 +261 C B 2 ILE 96.66 231 231 120 5.640 5.640 4.050 0.7166 0.7166 0.7166 0.5708 +262 C B 3 VAL 97.63 231 231 120 5.640 5.640 4.050 0.8280 0.8280 0.8280 0.7159 +263 C B 4 LEU 98.27 231 231 120 5.640 5.640 4.050 0.8532 0.8532 0.8532 0.7524 +264 C B 5 THR 98.21 231 231 120 5.640 5.640 4.050 0.8257 0.8257 0.8257 0.7127 +265 C B 6 GLN 98.41 231 231 120 5.640 5.640 4.050 0.8278 0.8278 0.8278 0.7154 +266 C B 7 SER 97.39 231 231 120 5.640 5.640 4.050 0.6981 0.6981 0.6981 0.5496 +267 C B 8 PRO 97.53 231 231 120 5.640 5.640 4.050 0.6180 0.6180 0.6180 0.4602 +268 C B 9 ALA 97.28 231 231 120 5.640 5.640 4.050 0.7060 0.7060 0.7060 0.5580 +269 C B 10 THR 97.69 231 231 120 5.640 5.640 4.050 0.7255 0.7255 0.7255 0.5810 +270 C B 11 LEU 97.39 231 231 120 5.640 5.640 4.050 0.6838 0.6838 0.6838 0.5320 +271 C B 12 SER 97.36 231 231 120 5.640 5.640 4.050 0.6816 0.6816 0.6816 0.5289 +272 C B 13 LEU 97.29 231 231 120 5.640 5.640 4.050 0.6100 0.6100 0.6100 0.4509 +273 C B 14 SER 97.05 231 231 120 5.640 5.640 4.050 0.5220 0.5220 0.5220 0.3636 +274 C B 15 PRO 97.27 231 231 120 5.640 5.640 4.050 0.5700 0.5700 0.5700 0.4099 +275 C B 16 GLY 97.47 231 231 120 5.640 5.640 4.050 0.5222 0.5222 0.5222 0.3641 +276 C B 17 GLU 97.39 231 231 120 5.640 5.640 4.050 0.6192 0.6192 0.6192 0.4603 +277 C B 18 ARG 97.85 231 231 120 5.640 5.640 4.050 0.7469 0.7469 0.7469 0.6069 +278 C B 19 ALA 97.96 231 231 120 5.640 5.640 4.050 0.7247 0.7247 0.7247 0.5801 +279 C B 20 THR 98.07 231 231 120 5.640 5.640 4.050 0.7607 0.7607 0.7607 0.6249 +280 C B 21 LEU 98.42 231 231 120 5.640 5.640 4.050 0.8121 0.8121 0.8121 0.6934 +281 C B 22 SER 98.45 231 231 120 5.640 5.640 4.050 0.7557 0.7557 0.7557 0.6189 +282 C B 23 CYS 98.47 231 231 120 5.640 5.640 4.050 0.8302 0.8302 0.8302 0.7187 +283 C B 24 ARG 98.27 231 231 120 5.640 5.640 4.050 0.7773 0.7773 0.7773 0.6466 +284 C B 25 ALA 97.98 231 231 120 5.640 5.640 4.050 0.8065 0.8065 0.8065 0.6859 +285 C B 26 SER 97.77 231 231 120 5.640 5.640 4.050 0.7713 0.7713 0.7713 0.6388 +286 C B 27 LYS 96.26 231 231 120 5.640 5.640 4.050 0.6570 0.6570 0.6570 0.5021 +287 C B 28 GLY 94.63 231 231 120 5.640 5.640 4.050 0.6093 0.6093 0.6093 0.4517 +288 C B 29 VAL 93.95 231 231 120 5.640 5.640 4.050 0.6373 0.6373 0.6373 0.4812 +289 C B 30 SER 87.77 231 231 120 5.640 5.640 4.050 0.4987 0.4987 0.4987 0.3448 +290 C B 31 THR 83.08 231 231 94 5.640 5.640 3.521 0.3239 0.3526 0.3526 0.1794 +291 C B 32 SER 77.13 231 231 61 5.640 5.640 2.643 0.2701 0.3326 0.3326 0.1021 +292 C B 33 GLY 78.32 231 231 48 5.640 5.640 2.177 0.2471 0.3256 0.3256 0.0702 +293 C B 34 TYR 84.07 231 231 119 5.640 5.640 4.031 0.4129 0.4144 0.4144 0.2720 +294 C B 35 SER 92.36 231 231 120 5.640 5.640 4.050 0.7043 0.7043 0.7043 0.5583 +295 C B 36 TYR 94.22 231 231 120 5.640 5.640 4.050 0.8119 0.8119 0.8119 0.6942 +296 C B 37 LEU 97.09 231 231 120 5.640 5.640 4.050 0.8538 0.8538 0.8538 0.7539 +297 C B 38 HIS 97.86 231 231 120 5.640 5.640 4.050 0.8807 0.8807 0.8807 0.7945 +298 C B 39 TRP 98.70 231 231 120 5.640 5.640 4.050 0.9015 0.9015 0.9015 0.8270 +299 C B 40 TYR 98.74 231 231 120 5.640 5.640 4.050 0.9066 0.9066 0.9066 0.8352 +300 C B 41 GLN 98.63 231 231 120 5.640 5.640 4.050 0.8897 0.8897 0.8897 0.8082 +301 C B 42 GLN 98.13 231 231 120 5.640 5.640 4.050 0.8800 0.8800 0.8800 0.7933 +302 C B 43 LYS 97.15 231 231 120 5.640 5.640 4.050 0.8292 0.8292 0.8292 0.7187 +303 C B 44 PRO 94.72 231 231 120 5.640 5.640 4.050 0.7043 0.7043 0.7043 0.5583 +304 C B 45 GLY 94.00 231 231 120 5.640 5.640 4.050 0.7174 0.7174 0.7174 0.5757 +305 C B 46 GLN 96.44 231 231 120 5.640 5.640 4.050 0.8334 0.8334 0.8334 0.7258 +306 C B 47 ALA 97.62 231 231 120 5.640 5.640 4.050 0.8619 0.8619 0.8619 0.7667 +307 C B 48 PRO 98.02 231 231 120 5.640 5.640 4.050 0.8752 0.8752 0.8752 0.7863 +308 C B 49 ARG 98.14 231 231 120 5.640 5.640 4.050 0.8618 0.8618 0.8618 0.7666 +309 C B 50 LEU 98.06 231 231 120 5.640 5.640 4.050 0.8996 0.8996 0.8996 0.8241 +310 C B 51 LEU 98.00 231 231 120 5.640 5.640 4.050 0.8747 0.8747 0.8747 0.7852 +311 C B 52 ILE 97.44 231 231 120 5.640 5.640 4.050 0.8697 0.8697 0.8697 0.7776 +312 C B 53 TYR 95.19 231 231 120 5.640 5.640 4.050 0.8727 0.8727 0.8727 0.7823 +313 C B 54 LEU 93.80 231 231 120 5.640 5.640 4.050 0.8556 0.8556 0.8556 0.7567 +314 C B 55 ALA 95.61 231 231 120 5.640 5.640 4.050 0.8071 0.8071 0.8071 0.6878 +315 C B 56 SER 93.99 231 231 120 5.640 5.640 4.050 0.7492 0.7492 0.7492 0.6120 +316 C B 57 TYR 93.27 231 231 120 5.640 5.640 4.050 0.8470 0.8470 0.8470 0.7437 +317 C B 58 LEU 94.13 231 231 120 5.640 5.640 4.050 0.8198 0.8198 0.8198 0.7053 +318 C B 59 GLU 94.70 231 231 120 5.640 5.640 4.050 0.7788 0.7788 0.7788 0.6511 +319 C B 60 SER 93.02 231 231 120 5.640 5.640 4.050 0.6629 0.6629 0.6629 0.5134 +320 C B 61 GLY 94.56 231 231 120 5.640 5.640 4.050 0.6394 0.6394 0.6394 0.4867 +321 C B 62 VAL 97.30 231 231 120 5.640 5.640 4.050 0.7956 0.7956 0.7956 0.6719 +322 C B 63 PRO 97.68 231 231 120 5.640 5.640 4.050 0.7585 0.7585 0.7585 0.6234 +323 C B 64 ALA 97.12 231 231 120 5.640 5.640 4.050 0.6387 0.6387 0.6387 0.4836 +324 C B 65 ARG 98.15 231 231 120 5.640 5.640 4.050 0.7370 0.7370 0.7370 0.5954 +325 C B 66 PHE 98.30 231 231 120 5.640 5.640 4.050 0.8196 0.8196 0.8196 0.7038 +326 C B 67 SER 98.05 231 231 120 5.640 5.640 4.050 0.7352 0.7352 0.7352 0.5930 +327 C B 68 GLY 97.59 231 231 120 5.640 5.640 4.050 0.6860 0.6860 0.6860 0.5349 +328 C B 69 SER 97.11 231 231 120 5.640 5.640 4.050 0.6472 0.6472 0.6472 0.4913 +329 C B 70 GLY 95.78 231 231 120 5.640 5.640 4.050 0.4742 0.4742 0.4742 0.3223 +330 C B 71 SER 92.39 231 231 119 5.640 5.640 4.031 0.3919 0.3932 0.3932 0.2524 +331 C B 72 GLY 92.34 231 231 118 5.640 5.640 4.013 0.3770 0.3794 0.3794 0.2400 +332 C B 73 THR 96.68 231 231 120 5.640 5.640 4.050 0.6042 0.6042 0.6042 0.4458 +333 C B 74 ASP 97.10 231 231 120 5.640 5.640 4.050 0.6451 0.6451 0.6451 0.4882 +334 C B 75 PHE 98.23 231 231 120 5.640 5.640 4.050 0.8123 0.8123 0.8123 0.6935 +335 C B 76 THR 98.46 231 231 120 5.640 5.640 4.050 0.7932 0.7932 0.7932 0.6675 +336 C B 77 LEU 98.57 231 231 120 5.640 5.640 4.050 0.8475 0.8475 0.8475 0.7436 +337 C B 78 THR 98.40 231 231 120 5.640 5.640 4.050 0.8006 0.8006 0.8006 0.6774 +338 C B 79 ILE 98.20 231 231 120 5.640 5.640 4.050 0.8180 0.8180 0.8180 0.7014 +339 C B 80 SER 97.99 231 231 120 5.640 5.640 4.050 0.6593 0.6593 0.6593 0.5049 +340 C B 81 SER 97.92 231 231 120 5.640 5.640 4.050 0.6161 0.6161 0.6161 0.4570 +341 C B 82 LEU 97.86 231 231 120 5.640 5.640 4.050 0.7172 0.7172 0.7172 0.5708 +342 C B 83 GLU 97.62 231 231 120 5.640 5.640 4.050 0.7414 0.7414 0.7414 0.6003 +343 C B 84 PRO 96.73 231 231 120 5.640 5.640 4.050 0.6968 0.6968 0.6968 0.5465 +344 C B 85 GLU 96.93 231 231 120 5.640 5.640 4.050 0.7159 0.7159 0.7159 0.5699 +345 C B 86 ASP 97.68 231 231 120 5.640 5.640 4.050 0.7802 0.7802 0.7802 0.6502 +346 C B 87 PHE 97.04 231 231 120 5.640 5.640 4.050 0.7601 0.7601 0.7601 0.6242 +347 C B 88 ALA 97.91 231 231 120 5.640 5.640 4.050 0.8093 0.8093 0.8093 0.6901 +348 C B 89 VAL 98.15 231 231 120 5.640 5.640 4.050 0.8759 0.8759 0.8759 0.7867 +349 C B 90 TYR 98.57 231 231 120 5.640 5.640 4.050 0.8943 0.8943 0.8943 0.8152 +350 C B 91 TYR 98.63 231 231 120 5.640 5.640 4.050 0.8972 0.8972 0.8972 0.8199 +351 C B 92 CYS 98.61 231 231 120 5.640 5.640 4.050 0.8759 0.8759 0.8759 0.7870 +352 C B 93 GLN 98.26 231 231 120 5.640 5.640 4.050 0.8573 0.8573 0.8573 0.7594 +353 C B 94 HIS 97.28 231 231 120 5.640 5.640 4.050 0.7971 0.7971 0.7971 0.6754 +354 C B 95 SER 94.29 231 231 120 5.640 5.640 4.050 0.6888 0.6888 0.6888 0.5427 +355 C B 96 ARG 92.20 231 231 120 5.640 5.640 4.050 0.6584 0.6584 0.6584 0.5069 +356 C B 97 ASP 91.72 231 231 120 5.640 5.640 4.050 0.6513 0.6513 0.6513 0.4998 +357 C B 98 LEU 94.36 231 231 120 5.640 5.640 4.050 0.7975 0.7975 0.7975 0.6751 +358 C B 99 PRO 96.35 231 231 120 5.640 5.640 4.050 0.8284 0.8284 0.8284 0.7180 +359 C B 100 LEU 97.02 231 231 120 5.640 5.640 4.050 0.8733 0.8733 0.8733 0.7835 +360 C B 101 THR 97.72 231 231 120 5.640 5.640 4.050 0.8656 0.8656 0.8656 0.7720 +361 C B 102 PHE 98.21 231 231 120 5.640 5.640 4.050 0.8971 0.8971 0.8971 0.8201 +362 C B 103 GLY 98.17 231 231 120 5.640 5.640 4.050 0.8357 0.8357 0.8357 0.7280 +363 C B 104 GLY 97.17 231 231 120 5.640 5.640 4.050 0.7753 0.7753 0.7753 0.6459 +364 C B 105 GLY 98.02 231 231 120 5.640 5.640 4.050 0.7765 0.7765 0.7765 0.6469 +365 C B 106 THR 98.27 231 231 120 5.640 5.640 4.050 0.8460 0.8460 0.8460 0.7417 +366 C B 107 LYS 97.79 231 231 120 5.640 5.640 4.050 0.8445 0.8445 0.8445 0.7394 +367 C B 108 VAL 98.01 231 231 120 5.640 5.640 4.050 0.8117 0.8117 0.8117 0.6928 +368 C B 109 GLU 96.99 231 231 120 5.640 5.640 4.050 0.6035 0.6035 0.6035 0.4450 +369 C B 110 ILE 94.40 231 231 120 5.640 5.640 4.050 0.4282 0.4282 0.4282 0.2820 +370 C B 111 LYS 90.68 231 231 7 5.640 5.640 1.039 0.1550 0.2505 0.2505 0.0112 diff --git a/Example/fold_5b8c_summary_confidences_0.json b/Example/fold_5b8c_summary_confidences_0.json new file mode 100644 index 0000000..6db0bf3 --- /dev/null +++ b/Example/fold_5b8c_summary_confidences_0.json @@ -0,0 +1,52 @@ +{ + "chain_iptm": [ + 0.78, + 0.85, + 0.83 + ], + "chain_pair_iptm": [ + [ + 0.76, + 0.79, + 0.77 + ], + [ + 0.79, + 0.9, + 0.9 + ], + [ + 0.77, + 0.9, + 0.9 + ] + ], + "chain_pair_pae_min": [ + [ + 0.76, + 1.63, + 1.85 + ], + [ + 1.24, + 0.76, + 0.96 + ], + [ + 1.67, + 0.99, + 0.76 + ] + ], + "chain_ptm": [ + 0.76, + 0.9, + 0.9 + ], + "fraction_disordered": 0.06, + "has_clash": 0.0, + "iptm": 0.82, + "num_recycles": 10.0, + "ptm": 0.87, + "ranking_score": 0.86 +} \ No newline at end of file diff --git a/Example/test.sh b/Example/test.sh new file mode 100755 index 0000000..c9f25f0 --- /dev/null +++ b/Example/test.sh @@ -0,0 +1,57 @@ +#!/usr/bin/env bash +set -euo pipefail +if [ "${DEBUG:-0}" -eq 1 ]; then + set -x +fi + +self_dir=$(dirname "$(realpath "$0")") +ipsae_py_path="${self_dir}/../src/ipsae/ipsae.py" + +# Run on AF2 input files +echo '========== Running tests on AF2 input files ==========' +af2_dir="${self_dir}/AF2" +if test -d "${af2_dir}"; then + rm -rf "${af2_dir}" +fi + +mkdir -p "${af2_dir}" +af2_sample_id='5b8c' +af2_suffix='alphafold2_multimer_v3_model_4_seed_000' + +# gunzip -k "${self_dir}/${af2_sample_id}_scores_${af2_suffix}.json.gz" -c >"${af2_dir}/${af2_sample_id}_scores_${af2_suffix}.json" +cp "${self_dir}/${af2_sample_id}_scores_${af2_suffix}.json" "${af2_dir}/" +cp "${self_dir}/${af2_sample_id}_unrelaxed_${af2_suffix}.pdb" "${af2_dir}/" + +cd "${af2_dir}" +python "${ipsae_py_path}" \ + "${af2_sample_id}_scores_${af2_suffix}.json" \ + "${af2_sample_id}_unrelaxed_${af2_suffix}.pdb" \ + 15 15 \ + -o "${af2_dir}" + +cd "${af2_dir}" +fd --exact-depth 1 -t f '.*_15_15.*' -x sh -c 'if ! cmp -s {} ../{}; then code --diff {} ../{}; fi' + +# Run on AF3 input files +echo '========== Running tests on AF3 input files ==========' +af3_dir="${self_dir}/AF3" +if test -d "${af3_dir}"; then + rm -rf "${af3_dir}" +fi + +mkdir -p "${af3_dir}" +af3_sample_id='5b8c' + +cp "${self_dir}/fold_${af3_sample_id}_model_0.cif" "${af3_dir}/" +cp "${self_dir}/fold_${af3_sample_id}_full_data_0.json" "${af3_dir}/" +cp "${self_dir}/fold_${af3_sample_id}_summary_confidences_0.json" "${af3_dir}/" + +cd "${af3_dir}" +python "${ipsae_py_path}" \ + "fold_${af3_sample_id}_full_data_0.json" \ + "fold_${af3_sample_id}_model_0.cif" \ + 10 10 \ + -o "${af3_dir}" + +cd "${af3_dir}" +fd --exact-depth 1 -t f '.*_10_10.*' -x sh -c 'if ! cmp -s {} ../{}; then code --diff {} ../{}; fi' diff --git a/README.md b/README.md index 7c442e2..fa06c30 100644 --- a/README.md +++ b/README.md @@ -1,46 +1,93 @@ # IPSAE + Scoring function for interprotein interactions in AlphaFold2 and AlphaFold3 # Installation -Simply download the Python script ipsae.py. It may be necessary to install the Python numpy package with: - pip install numpy +Simply download the Python script [ipsae.py](src/ipsae/ipsae.py). It may be necessary to install the Python numpy package with: + +```shell +pip install numpy +python /path/to/ipsae.py --help +``` + +If you have [uv](https://github.com/astral-sh/uv) installed, the script can be run directly with: + +```shell +uv run /path/to/ipsae.py --help +``` + +To use it as a module in your own Python code, install the package with: + +```shell +git clone https://github.com/DunbrackLab/IPSAE.git +cd IPSAE +pip install . # or uv pip install . + +python +>>> from ipsae import ipsae +>>> help(ipsae) +``` + +Once installed, the script can also be run from the command line with: + +```shell +ipsae --help +``` + +# Usage -# Usage: AlphaFold2: - python ipsae.py - python ipsae.py RAF1_KSR1_scores_rank_001_alphafold2_multimer_v3_model_4_seed_003.json RAF1_KSR1_unrelaxed_rank_001_alphafold2_multimer_v3_model_4_seed_003.pdb 15 15 +```shell +python ipsae.py + +cd Example/ +python ipsae.py \ + RAF1_KSR1_scores_rank_001_alphafold2_multimer_v3_model_4_seed_003.json \ + RAF1_KSR1_unrelaxed_rank_001_alphafold2_multimer_v3_model_4_seed_003.pdb \ + 15 15 +``` AlphaFold3: - python ipsae.py - python ipsae.py fold_aurka_tpx2_full_data_0.json fold_aurka_tpx2_model_0.cif 10 10 +```shell +python ipsae.py + +cd Example/ +python ipsae.py \ + fold_aurka_tpx2_full_data_0.json \ + fold_aurka_tpx2_model_0.cif \ + 10 10 +``` Boltz1: - python ipsae.py - python ipsae.py pae_AURKA_TPX2_model_0.npz AURKA_TPX2_model_0.cif 10 10 +```shell +python ipsae.py +cd Example/ +python ipsae.py pae_AURKA_TPX2_model_0.npz AURKA_TPX2_model_0.cif 10 10 +``` # Output chain-chain score file -AlphaFold2 complex of RAF1 (chain A), KSR1 (chain B), and MEK1 (chain C). RAF1 and KSR1 kinase domains make pseudosymmetric dimer, similar to BRAF homodimer. In this model, MEK1 kinase domain interacts directly with RAF1 kinase domain (AF3 places MEK1 on KSR1; both complexes exist in PDB). +AlphaFold2 complex of RAF1 (chain A), KSR1 (chain B), and MEK1 (chain C). RAF1 and KSR1 kinase domains make pseudosymmetric dimer, similar to BRAF homodimer. In this model, MEK1 kinase domain interacts directly with RAF1 kinase domain (AF3 places MEK1 on KSR1; both complexes exist in PDB). - Chn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom nres1 nres2 dist1 dist2 Model - A B 15 15 asym 0.647603 0.868775 0.753413 0.570 0.378501 0.2342 0.0142 0.4128 290 1571 553 6.26 12.57 8.29 261 292 92 93 RAF1_KSR1_MEK1_9f755_rank001_iptm0.57_ptm0.54_nrx_4_000 - B A 15 15 asym 0.641387 0.867977 0.749378 0.570 0.482265 0.2342 0.0143 0.3782 285 1571 543 6.21 12.57 8.22 255 288 95 94 RAF1_KSR1_MEK1_9f755_rank001_iptm0.57_ptm0.54_nrx_4_000 - A B 15 15 max 0.647603 0.868775 0.753413 0.570 0.482265 0.2342 0.0143 0.3955 290 1571 553 6.26 12.57 8.29 288 292 94 95 RAF1_KSR1_MEK1_9f755_rank001_iptm0.57_ptm0.54_nrx_4_000 - - A C 15 15 asym 0.666048 0.810562 0.750777 0.570 0.765550 0.3016 0.1158 0.3642 364 1041 635 6.93 10.71 8.77 270 365 114 105 RAF1_KSR1_MEK1_9f755_rank001_iptm0.57_ptm0.54_nrx_4_000 - C A 15 15 asym 0.626076 0.818914 0.749619 0.570 0.438184 0.3016 0.0912 0.3470 284 1041 597 6.20 10.71 8.55 313 284 96 112 RAF1_KSR1_MEK1_9f755_rank001_iptm0.57_ptm0.54_nrx_4_000 - A C 15 15 max 0.666048 0.818914 0.750777 0.570 0.765550 0.3016 0.1158 0.3556 364 1041 635 6.93 10.71 8.77 284 365 114 105 RAF1_KSR1_MEK1_9f755_rank001_iptm0.57_ptm0.54_nrx_4_000 - - B C 15 15 asym 0.323178 0.576574 0.413315 0.570 0.542858 0.0000 0.0000 0.1329 352 1316 563 6.83 11.74 8.35 207 356 0 0 RAF1_KSR1_MEK1_9f755_rank001_iptm0.57_ptm0.54_nrx_4_000 - C B 15 15 asym 0.323743 0.619089 0.457644 0.570 0.287348 0.0000 0.0000 0.1335 288 1316 566 6.24 11.74 8.37 277 289 0 0 RAF1_KSR1_MEK1_9f755_rank001_iptm0.57_ptm0.54_nrx_4_000 - B C 15 15 max 0.323743 0.619089 0.457644 0.570 0.542858 0.0000 0.0000 0.1332 288 1316 566 6.24 11.74 8.37 289 356 0 0 RAF1_KSR1_MEK1_9f755_rank001_iptm0.57_ptm0.54_nrx_4_000 +``` +Chn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom nres1 nres2 dist1 dist2 Model +A B 15 15 asym 0.647603 0.868775 0.753413 0.570 0.378501 0.2342 0.0142 0.4128 290 1571 553 6.26 12.57 8.29 261 292 92 93 RAF1_KSR1_MEK1_9f755_rank001_iptm0.57_ptm0.54_nrx_4_000 +B A 15 15 asym 0.641387 0.867977 0.749378 0.570 0.482265 0.2342 0.0143 0.3782 285 1571 543 6.21 12.57 8.22 255 288 95 94 RAF1_KSR1_MEK1_9f755_rank001_iptm0.57_ptm0.54_nrx_4_000 +A B 15 15 max 0.647603 0.868775 0.753413 0.570 0.482265 0.2342 0.0143 0.3955 290 1571 553 6.26 12.57 8.29 288 292 94 95 RAF1_KSR1_MEK1_9f755_rank001_iptm0.57_ptm0.54_nrx_4_000 +A C 15 15 asym 0.666048 0.810562 0.750777 0.570 0.765550 0.3016 0.1158 0.3642 364 1041 635 6.93 10.71 8.77 270 365 114 105 RAF1_KSR1_MEK1_9f755_rank001_iptm0.57_ptm0.54_nrx_4_000 +C A 15 15 asym 0.626076 0.818914 0.749619 0.570 0.438184 0.3016 0.0912 0.3470 284 1041 597 6.20 10.71 8.55 313 284 96 112 RAF1_KSR1_MEK1_9f755_rank001_iptm0.57_ptm0.54_nrx_4_000 +A C 15 15 max 0.666048 0.818914 0.750777 0.570 0.765550 0.3016 0.1158 0.3556 364 1041 635 6.93 10.71 8.77 284 365 114 105 RAF1_KSR1_MEK1_9f755_rank001_iptm0.57_ptm0.54_nrx_4_000 +B C 15 15 asym 0.323178 0.576574 0.413315 0.570 0.542858 0.0000 0.0000 0.1329 352 1316 563 6.83 11.74 8.35 207 356 0 0 RAF1_KSR1_MEK1_9f755_rank001_iptm0.57_ptm0.54_nrx_4_000 +C B 15 15 asym 0.323743 0.619089 0.457644 0.570 0.287348 0.0000 0.0000 0.1335 288 1316 566 6.24 11.74 8.37 277 289 0 0 RAF1_KSR1_MEK1_9f755_rank001_iptm0.57_ptm0.54_nrx_4_000 +B C 15 15 max 0.323743 0.619089 0.457644 0.570 0.542858 0.0000 0.0000 0.1332 288 1316 566 6.24 11.74 8.37 289 356 0 0 RAF1_KSR1_MEK1_9f755_rank001_iptm0.57_ptm0.54_nrx_4_000 +``` **Chn1**=first chain @@ -52,15 +99,15 @@ AlphaFold2 complex of RAF1 (chain A), KSR1 (chain B), and MEK1 (chain C). RAF1 a **Type**="asym" or "max"; asym means asymmetric ipTM/ipSAE values; max is maximum of asym values -**ipSAE**=ipSAE value for given PAE cutoff and d0 determined by number of residues in 2nd chain with PAE -# python ipsae.py -# python ipsae.py -# -# All output files will be in same path/folder as cif or pdb file - -import sys, os, math -import json -import numpy as np -np.set_printoptions(threshold=np.inf) # for printing out full numpy arrays for debugging - - -# Input and output files and parameters - -# Ensure correct usage -if len(sys.argv) < 5: - print("Usage for AF2:") - print(" python ipsae.py ") - print(" python ipsae.py RAF1_KSR1_scores_rank_001_alphafold2_multimer_v3_model_4_seed_003.json RAF1_KSR1_unrelaxed_rank_001_alphafold2_multimer_v3_model_4_seed_003.pdb 10 10") - print("") - print("Usage for AF3:") - print(" python ipsae.py ") - print(" python ipsae.py fold_aurka_tpx2_full_data_0.json fold_aurka_tpx2_model_0.cif 10 10") - print("") - print("Usage for Boltz1:") - print(" python ipsae.py ") - print(" python ipsae.py pae_AURKA_TPX2_model_0.npz AURKA_TPX2_model_0.cif 10 10") - sys.exit(1) - -pae_file_path = sys.argv[1] -pdb_path = sys.argv[2] -pae_cutoff = float(sys.argv[3]) -dist_cutoff = float(sys.argv[4]) -pae_string = str(int(pae_cutoff)) -if pae_cutoff<10: pae_string="0"+pae_string -dist_string = str(int(dist_cutoff)) -if dist_cutoff<10: dist_string="0"+dist_string - -#pae_AURKA_TPX2_model_0.npz - -if ".pdb" in pdb_path: - pdb_stem=pdb_path.replace(".pdb","") - path_stem = f'{pdb_path.replace(".pdb","")}_{pae_string}_{dist_string}' - af2 = True - af3 = False - boltz1 = False - cif = False -elif ".cif" in pdb_path and pae_file_path.endswith(".json"): - pdb_stem=pdb_path.replace(".cif","") - path_stem = f'{pdb_path.replace(".cif","")}_{pae_string}_{dist_string}' - af2 = False - af3 = True - boltz1 = False - cif = True -elif ".cif" in pdb_path and pae_file_path.endswith(".npz"): - pdb_stem=pdb_path.replace(".cif","") - path_stem = f'{pdb_path.replace(".cif","")}_{pae_string}_{dist_string}' - af2 = False - af3 = False - boltz1 = True - cif = True -else: - print("Wrong PDB or PAE file type ", pdb_path) - sys.exit() - -file_path = path_stem + ".txt" -file2_path = path_stem + "_byres.txt" -pml_path = path_stem + ".pml" -OUT = open(file_path,'w') -PML = open(pml_path,'w') -OUT2 = open(file2_path,'w') - - - -# Define the ptm and d0 functions -def ptm_func(x,d0): - return 1.0/(1+(x/d0)**2.0) -ptm_func_vec=np.vectorize(ptm_func) # vector version - -# Define the d0 functions for numbers and arrays; minimum value = 1.0; from Yang and Skolnick, PROTEINS: Structure, Function, and Bioinformatics 57:702–710 (2004) -def calc_d0(L,pair_type): - L=float(L) - if L<27: L=27 - min_value=1.0 - if pair_type=='nucleic_acid': min_value=2.0 - d0=1.24*(L-15)**(1.0/3.0) - 1.8 - return max(min_value, d0) - -def calc_d0_array(L,pair_type): - # Convert L to a NumPy array if it isn't already one (enables flexibility in input types) - L = np.array(L, dtype=float) - L = np.maximum(27,L) - min_value=1.0 - - if pair_type=='nucleic_acid': min_value=2.0 - - # Calculate d0 using the vectorized operation - return np.maximum(min_value, 1.24 * (L - 15) ** (1.0/3.0) - 1.8) - - -# Define the parse_atom_line function for PDB lines (by column) and mmCIF lines (split by white_space) -# parsed_line = parse_atom_line(line) -# line = "ATOM 123 CA ALA A 15 11.111 22.222 33.333 1.00 20.00 C" -def parse_pdb_atom_line(line): - atom_num = line[6:11].strip() - atom_name = line[12:16].strip() - residue_name = line[17:20].strip() - chain_id = line[21].strip() - residue_seq_num = line[22:26].strip() - x = line[30:38].strip() - y = line[38:46].strip() - z = line[46:54].strip() - - # Convert string numbers to integers or floats as appropriate - atom_num = int(atom_num) - residue_seq_num = int(residue_seq_num) - x = float(x) - y = float(y) - z = float(z) - - return { - 'atom_num': atom_num, - 'atom_name': atom_name, - 'residue_name': residue_name, - 'chain_id': chain_id, - 'residue_seq_num': residue_seq_num, - 'x': x, - 'y': y, - 'z': z - } - -def parse_cif_atom_line(line,fielddict): - # for parsing AF3 and Boltz1 mmCIF files - # ligands do not have residue numbers but modified residues do. Return "None" for ligand. - # AF3 mmcif lines - # 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 - #ATOM 1294 N N . ARG A 1 159 ? 5.141 -14.096 10.526 1.00 95.62 159 A 1 - #ATOM 1295 C CA . ARG A 1 159 ? 4.186 -13.376 11.366 1.00 96.27 159 A 1 - #ATOM 1296 C C . ARG A 1 159 ? 2.976 -14.235 11.697 1.00 96.42 159 A 1 - #ATOM 1297 O O . ARG A 1 159 ? 2.654 -15.174 10.969 1.00 95.46 159 A 1 - # ... - #HETATM 1305 N N . TPO A 1 160 ? 2.328 -13.853 12.742 1.00 96.42 160 A 1 - #HETATM 1306 C CA . TPO A 1 160 ? 1.081 -14.560 13.218 1.00 96.78 160 A 1 - #HETATM 1307 C C . TPO A 1 160 ? -2.115 -11.668 12.263 1.00 96.19 160 A 1 - #HETATM 1308 O O . TPO A 1 160 ? -1.790 -11.556 11.113 1.00 95.75 160 A 1 - # ... - #HETATM 2608 P PG . ATP C 3 . ? -6.858 4.182 10.275 1.00 84.94 1 C 1 - #HETATM 2609 O O1G . ATP C 3 . ? -6.178 5.238 11.074 1.00 75.56 1 C 1 - #HETATM 2610 O O2G . ATP C 3 . ? -5.889 3.166 9.748 1.00 75.15 1 C 1 - # ... - #HETATM 2639 MG MG . MG D 4 . ? -7.262 2.709 4.825 1.00 91.47 1 D 1 - #HETATM 2640 MG MG . MG E 5 . ? -4.994 2.251 8.755 1.00 85.96 1 E 1 - - - # Boltz1 mmcif files (in non-standard order)) - #_atom_site.group_PDB - #_atom_site.id - #_atom_site.type_symbol - #_atom_site.label_atom_id - #_atom_site.label_alt_id - #_atom_site.label_comp_id - #_atom_site.label_seq_id - #_atom_site.auth_seq_id - #_atom_site.pdbx_PDB_ins_code - #_atom_site.label_asym_id - #_atom_site.Cartn_x - #_atom_site.Cartn_y - #_atom_site.Cartn_z - #_atom_site.occupancy - #_atom_site.label_entity_id - #_atom_site.auth_asym_id - #_atom_site.auth_comp_id - #_atom_site.B_iso_or_equiv - #_atom_site.pdbx_PDB_model_num - # 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 - #ATOM 2652 N N . ASN 43 43 ? B 10.83538 6.06359 18.45139 1 2 B ASN 1 1 - #ATOM 2653 C CA . ASN 43 43 ? B 10.76295 5.07366 19.53232 1 2 B ASN 1 1 - #ATOM 2654 C C . ASN 43 43 ? B 11.21770 5.64437 20.88774 1 2 B ASN 1 1 - #ATOM 2655 O O . ASN 43 43 ? B 12.06730 6.51688 20.91168 1 2 B ASN 1 1 - #ATOM 2656 C CB . ASN 43 43 ? B 11.60137 3.84778 19.19481 1 2 B ASN 1 1 - #ATOM 2657 C CG . ASN 43 43 ? B 10.96208 3.03997 18.07013 1 2 B ASN 1 1 - #ATOM 2658 O OD1 . ASN 43 43 ? B 9.79094 3.17033 17.81165 1 2 B ASN 1 1 - #ATOM 2659 N ND2 . ASN 43 43 ? B 11.77101 2.23791 17.39764 1 2 B ASN 1 1 - #HETATM 2660 P PG . ATP . 1 ? C -8.79525 6.04621 -4.99212 1 3 C ATP 1 1 - #HETATM 2661 O O1G . ATP . 1 ? C -10.01901 6.83468 -5.24825 1 3 C ATP 1 1 - #HETATM 2662 O O2G . ATP . 1 ? C -9.03047 4.56941 -4.85246 1 3 C ATP 1 1 - #HETATM 2663 O O3G . ATP . 1 ? C -7.97335 6.60305 -3.86656 1 3 C ATP 1 1 - #HETATM 2664 P PB . ATP . 1 ? C -6.63618 7.04315 -6.56073 1 3 C ATP 1 1 - #HETATM 2665 O O1B . ATP . 1 ? C -7.04640 8.36577 -7.14326 1 3 C ATP 1 1 - #HETATM 2666 O O2B . ATP . 1 ? C -5.79036 7.13926 -5.33995 1 3 C ATP 1 1 - - - linelist = line.split() - atom_num = linelist[ fielddict['id'] ] - atom_name = linelist[ fielddict['label_atom_id'] ] - residue_name = linelist[ fielddict['label_comp_id'] ] - chain_id = linelist[ fielddict['label_asym_id'] ] - residue_seq_num = linelist[ fielddict['label_seq_id'] ] - x = linelist[ fielddict['Cartn_x'] ] - y = linelist[ fielddict['Cartn_y'] ] - z = linelist[ fielddict['Cartn_z'] ] - - if residue_seq_num == ".": return None # ligand atom - - # Convert string numbers to integers or floats as appropriate - atom_num = int(atom_num) - residue_seq_num = int(residue_seq_num) - x = float(x) - y = float(y) - z = float(z) - - return { - 'atom_num': atom_num, - 'atom_name': atom_name, - 'residue_name': residue_name, - 'chain_id': chain_id, - 'residue_seq_num': residue_seq_num, - 'x': x, - 'y': y, - 'z': z - } - - - -# Function for printing out residue numbers in PyMOL scripts -def contiguous_ranges(numbers): - if not numbers: # Check if the set is empty - return - - sorted_numbers = sorted(numbers) # Sort the numbers - start = sorted_numbers[0] - end = start - ranges = [] # List to store ranges - - def format_range(start, end): - if start == end: - return f"{start}" - else: - return f"{start}-{end}" - - for number in sorted_numbers[1:]: - if number == end + 1: - end = number - else: - ranges.append(format_range(start, end)) - start = end = number - - # Append the last range after the loop - ranges.append(format_range(start, end)) - - # Join all ranges with a plus sign and print the result - string='+'.join(ranges) - return(string) - -# Initializes a nested dictionary with all values set to 0 -def init_chainpairdict_zeros(chainlist): - return {chain1: {chain2: 0 for chain2 in chainlist if chain1 != chain2} for chain1 in chainlist} - -# Initializes a nested dictionary with NumPy arrays of zeros of a specified size -def init_chainpairdict_npzeros(chainlist, arraysize): - return {chain1: {chain2: np.zeros(arraysize) for chain2 in chainlist if chain1 != chain2} for chain1 in chainlist} - -# Initializes a nested dictionary with empty sets. -def init_chainpairdict_set(chainlist): - return {chain1: {chain2: set() for chain2 in chainlist if chain1 != chain2} for chain1 in chainlist} - - -def classify_chains(chains, residue_types): - nuc_residue_set = {"DA", "DC", "DT", "DG", "A", "C", "U", "G"} - chain_types = {} - - # Get unique chains and iterate over them - unique_chains = np.unique(chains) - for chain in unique_chains: - # Find indices where the current chain is located - indices = np.where(chains == chain)[0] - # Get the residues for these indices - chain_residues = residue_types[indices] - # Count nucleic acid residues - nuc_count = sum(residue in nuc_residue_set for residue in chain_residues) - - # Determine if the chain is a nucleic acid or protein - chain_types[chain] = 'nucleic_acid' if nuc_count > 0 else 'protein' - - return chain_types - - -# Load residues from AlphaFold PDB or mmCIF file into lists; each residue is a dictionary -# Read PDB file to get CA coordinates, chainids, and residue numbers -# Convert to np arrays, and calculate distances -residues = [] -cb_residues = [] -chains = [] -atomsitefield_num=0 -atomsitefield_dict={} # contains order of atom_site fields in mmCIF files; handles any mmCIF field order - -# For af3 and boltz1: need mask to identify CA atom tokens in plddt vector and pae matrix; -# Skip ligand atom tokens and non-CA-atom tokens in PTMs (those not in residue_set) -token_mask=list() -residue_set= {"ALA", "ARG", "ASN", "ASP", "CYS", - "GLN", "GLU", "GLY", "HIS", "ILE", - "LEU", "LYS", "MET", "PHE", "PRO", - "SER", "THR", "TRP", "TYR", "VAL", - "DA", "DC", "DT", "DG", "A", "C", "U", "G"} - -nuc_residue_set = {"DA", "DC", "DT", "DG", "A", "C", "U", "G"} - -with open(pdb_path, 'r') as PDB: - for line in PDB: - - if line.startswith("_atom_site."): - line=line.strip() - (atomsite,fieldname)=line.split(".") - atomsitefield_dict[fieldname]=atomsitefield_num - atomsitefield_num += 1 - - if line.startswith("ATOM") or line.startswith("HETATM"): - if cif: - atom=parse_cif_atom_line(line, atomsitefield_dict) - else: - atom=parse_pdb_atom_line(line) - if atom is None: # ligand atom - token_mask.append(0) - continue - - if atom['atom_name'] == "CA" or "C1" in atom['atom_name']: - token_mask.append(1) - residues.append({ - 'atom_num': atom['atom_num'], - 'coor': np.array([atom['x'], atom['y'], atom['z']]), - 'res': atom['residue_name'], - 'chainid': atom['chain_id'], - 'resnum': atom['residue_seq_num'], - 'residue': f"{atom['residue_name']:3} {atom['chain_id']:3} {atom['residue_seq_num']:4}" - }) - chains.append(atom['chain_id']) - - if atom['atom_name'] == "CB" or "C3" in atom['atom_name'] or (atom['residue_name']=="GLY" and atom['atom_name']=="CA"): - cb_residues.append({ - 'atom_num': atom['atom_num'], - 'coor': np.array([atom['x'], atom['y'], atom['z']]), - 'res': atom['residue_name'], - 'chainid': atom['chain_id'], - 'resnum': atom['residue_seq_num'], - 'residue': f"{atom['residue_name']:3} {atom['chain_id']:3} {atom['residue_seq_num']:4}" - }) - - # add nucleic acids and non-CA atoms in PTM residues to tokens (as 0), whether labeled as "HETATM" (af3) or as "ATOM" (boltz1) - if atom['atom_name'] != "CA" and "C1" not in atom['atom_name'] and atom['residue_name'] not in residue_set: - token_mask.append(0) - -# Convert structure information to numpy arrays -numres = len(residues) -CA_atom_num= np.array([res['atom_num']-1 for res in residues]) # for AF3 atom indexing from 0 -CB_atom_num= np.array([res['atom_num']-1 for res in cb_residues]) # for AF3 atom indexing from 0 -coordinates = np.array([res['coor'] for res in cb_residues]) -chains = np.array(chains) -unique_chains = np.unique(chains) -token_array=np.array(token_mask) -ntokens=np.sum(token_array) -residue_types=np.array([res['res'] for res in residues]) - -# chain types (nucleic acid (NA) or protein) and chain_pair_types ('nucleic_acid' if either chain is NA) for d0 calculation -# arbitrarily setting d0 to 2.0 for NA/protein or NA/NA chain pairs (approximately 21 base pairs) -d0_nucleic_acid=2.0 -chain_dict = classify_chains(chains, residue_types) -chain_pair_type = init_chainpairdict_zeros(unique_chains) -for chain1 in unique_chains: - for chain2 in unique_chains: - if chain1==chain2: continue - if chain_dict[chain1] == 'nucleic_acid' or chain_dict[chain2] == 'nucleic_acid': - chain_pair_type[chain1][chain2]='nucleic_acid' - else: - chain_pair_type[chain1][chain2]='protein' - -# Calculate distance matrix using NumPy broadcasting -distances = np.sqrt(((coordinates[:, np.newaxis, :] - coordinates[np.newaxis, :, :])**2).sum(axis=2)) - -# Load AF2, AF3, or BOLTZ1 data and extract plddt and pae_matrix (and ptm_matrix if available) -if af2: - - - if os.path.exists(pae_file_path): - if pae_file_path.endswith('.pkl'): - data = np.load(pae_file_path, allow_pickle=True) - else: - with open(pae_file_path, 'r') as file: - data = json.load(file) - - if 'iptm' in data: iptm_af2 = float(data['iptm']) - else: iptm_af2=-1.0 - if 'ptm' in data: ptm_af2 = float(data['ptm']) - else: ptm_af2=-1.0 - - if 'plddt' in data: - plddt = np.array(data['plddt']) - cb_plddt = np.array(data['plddt']) # for pDockQ - else: - plddt = np.zeros(numres) - cb_plddt = np.zeros(numres) - - if 'pae' in data: - pae_matrix = np.array(data['pae']) - elif 'predicted_aligned_error' in data: - pae_matrix=np.array(data['predicted_aligned_error']) - - else: - print("AF2 PAE file does not exist: ", pae_file_path) - sys.exit() - -if boltz1: - # Boltz1 filenames: - # AURKA_TPX2_model_0.cif - # confidence_AURKA_TPX2_model_0.json - # pae_AURKA_TPX2_model_0.npz - # plddt_AURKA_TPX2_model_0.npz - - - plddt_file_path=pae_file_path.replace("pae","plddt") - if os.path.exists(plddt_file_path): - data_plddt=np.load(plddt_file_path) - plddt_boltz1=np.array(100.0*data_plddt['plddt']) - plddt = plddt_boltz1[np.ix_(token_array.astype(bool))] - cb_plddt = plddt_boltz1[np.ix_(token_array.astype(bool))] - else: - plddt = np.zeros(ntokens) - cb_plddt = np.zeros(ntokens) - - if os.path.exists(pae_file_path): - data_pae = np.load(pae_file_path) - pae_matrix_boltz1=np.array(data_pae['pae']) - pae_matrix = pae_matrix_boltz1[np.ix_(token_array.astype(bool), token_array.astype(bool))] - - else: - print("Boltz1 PAE file does not exist: ", pae_file_path) - sys.exit() - - summary_file_path=pae_file_path.replace("pae","confidence") - summary_file_path=summary_file_path.replace(".npz",".json") - iptm_boltz1= {chain1: {chain2: 0 for chain2 in unique_chains if chain1 != chain2} for chain1 in unique_chains} - if os.path.exists(summary_file_path): - with open(summary_file_path, 'r') as file: - data_summary = json.load(file) - - boltz1_chain_pair_iptm_data=data_summary['pair_chains_iptm'] - for chain1 in unique_chains: - nchain1= ord(chain1) - ord('A') # map A,B,C... to 0,1,2... - for chain2 in unique_chains: - if chain1 == chain2: continue - nchain2=ord(chain2) - ord('A') - iptm_boltz1[chain1][chain2]=boltz1_chain_pair_iptm_data[str(nchain1)][str(nchain2)] - else: - print("Boltz1 summary file does not exist: ", summary_file_path) - -if af3: - # Example Alphafold3 server filenames - # fold_aurka_0_tpx2_0_full_data_0.json - # fold_aurka_0_tpx2_0_summary_confidences_0.json - # fold_aurka_0_tpx2_0_model_0.cif - # Example AlphaFold3 downloadable code filenames - # confidences.json - # summary_confidences.json - # model1.cif - if os.path.exists(pae_file_path): - with open(pae_file_path, 'r') as file: - data = json.load(file) - else: - print("AF3 PAE file does not exist: ", pae_file_path) - sys.exit() - - atom_plddts=np.array(data['atom_plddts']) - plddt=atom_plddts[CA_atom_num] # pull out residue plddts from Calpha atoms - cb_plddt=atom_plddts[CB_atom_num] # pull out residue plddts from Cbeta atoms for pDockQ - - # Get pairwise residue PAE matrix by identifying one token per protein residue. - # Modified residues have separate tokens for each atom, so need to pull out Calpha atom as token - # Skip ligands - if 'pae' in data: - pae_matrix_af3 = np.array(data['pae']) - else: - print("no PAE data in AF3 json file; quitting") - sys.exit() - - # Set pae_matrix for AF3 from subset of full PAE matrix from json file - token_array=np.array(token_mask) - pae_matrix = pae_matrix_af3[np.ix_(token_array.astype(bool), token_array.astype(bool))] - # Get iptm matrix from AF3 summary_confidences file - iptm_af3= {chain1: {chain2: 0 for chain2 in unique_chains if chain1 != chain2} for chain1 in unique_chains} - - summary_file_path = None - if "confidences" in pae_file_path: - summary_file_path = pae_file_path.replace("confidences", "summary_confidences") - elif "full_data" in pae_file_path: - summary_file_path = pae_file_path.replace("full_data", "summary_confidences") - - if summary_file_path is not None and os.path.exists(summary_file_path): - with open(summary_file_path,'r') as file: - data_summary=json.load(file) - af3_chain_pair_iptm_data=data_summary['chain_pair_iptm'] - for chain1 in unique_chains: - nchain1= ord(chain1) - ord('A') # map A,B,C... to 0,1,2... - for chain2 in unique_chains: - if chain1 == chain2: continue - nchain2=ord(chain2) - ord('A') - iptm_af3[chain1][chain2]=af3_chain_pair_iptm_data[nchain1][nchain2] - else: - print("AF3 summary file does not exist: ", summary_file_path) - - -# Compute chain-pair-specific interchain PTM and PAE, count valid pairs, and count unique residues -# First, create dictionaries of appropriate size: top keys are chain1 and chain2 where chain1 != chain2 -# Nomenclature: -# iptm_d0chn = calculate iptm from PAEs with no PAE cutoff; d0 = numres in chain pair = len(chain1) + len(chain2) -# ipsae_d0chn = calculate ipsae from PAEs with PAE cutoff; d0 = numres in chain pair = len(chain1) + len(chain2) -# ipsae_d0dom = calculate ipsae from PAEs with PAE cutoff; d0 from number of residues in chain1 and chain2 that have interchain PAEB is different from B->A) -# ipsae_d0res_max = maximum of A->B and B->A value -# ipsae_d0res_asymres = identify of residue that provides each asym maximum -# ipsae_d0res_maxres = identify of residue that provides each maximum over both chains -# -# n0num = number of residues in whole complex provided by AF2 model -# n0chn = number of residues in chain pair = len(chain1) + len(chain2) -# n0dom = number of residues in chain pair that have good PAE values (0: - nres=len(list(pDockQ_unique_residues[chain1][chain2])) - mean_plddt= cb_plddt[ list(pDockQ_unique_residues[chain1][chain2])].mean() - x=mean_plddt*math.log10(npairs) - pDockQ[chain1][chain2]= 0.724 / (1 + math.exp(-0.052*(x-152.611)))+0.018 - else: - mean_plddt=0.0 - x=0.0 - pDockQ[chain1][chain2]=0.0 - nres=0 - -# pDockQ2 - -for chain1 in unique_chains: - for chain2 in unique_chains: - if chain1 == chain2: - continue - npairs=0 - sum=0.0 - for i in range(numres): - if chains[i] != chain1: - continue - valid_pairs = (chains==chain2) & (distances[i] <= pDockQ_cutoff) - if valid_pairs.any(): - npairs += np.sum(valid_pairs) - pae_list=pae_matrix[i][valid_pairs] - pae_list_ptm=ptm_func_vec(pae_list,10.0) - sum += pae_list_ptm.sum() - - if npairs>0: - nres=len(list(pDockQ_unique_residues[chain1][chain2])) - mean_plddt= cb_plddt[ list(pDockQ_unique_residues[chain1][chain2])].mean() - mean_ptm = sum/npairs - x=mean_plddt*mean_ptm - pDockQ2[chain1][chain2]= 1.31 / (1 + math.exp(-0.075*(x-84.733)))+0.005 - else: - mean_plddt=0.0 - x=0.0 - nres=0 - pDockQ2[chain1][chain2]=0.0 - -# LIS - -for chain1 in unique_chains: - for chain2 in unique_chains: - if chain1==chain2: continue - - mask = (chains[:, None] == chain1) & (chains[None, :] == chain2) # Select residues for (chain1, chain2) - selected_pae = pae_matrix[mask] # Get PAE values for this pair - - if selected_pae.size > 0: # Ensure we have values - valid_pae = selected_pae[selected_pae <= 12] # Apply the threshold - if valid_pae.size > 0: - scores = (12 - valid_pae) / 12 # Compute scores - avg_score = np.mean(scores) # Average score for (chain1, chain2) - LIS[chain1][chain2] = avg_score - else: - LIS[chain1][chain2] = 0.0 # No valid values - else: - LIS[chain1][chain2]=0.0 - - - -# calculate ipTM/ipSAE with and without PAE cutoff - -for chain1 in unique_chains: - for chain2 in unique_chains: - if chain1 == chain2: - continue - - n0chn[chain1][chain2]=np.sum( chains==chain1) + np.sum(chains==chain2) # total number of residues in chain1 and chain2 - d0chn[chain1][chain2]=calc_d0(n0chn[chain1][chain2], chain_pair_type[chain1][chain2]) - ptm_matrix_d0chn=np.zeros((numres,numres)) - ptm_matrix_d0chn=ptm_func_vec(pae_matrix,d0chn[chain1][chain2]) - - valid_pairs_iptm = (chains == chain2) - valid_pairs_matrix = (chains == chain2) & (pae_matrix < pae_cutoff) - - for i in range(numres): - - - if chains[i] != chain1: - continue - - valid_pairs_ipsae = valid_pairs_matrix[i] # row for residue i of chain1 - iptm_d0chn_byres[chain1][chain2][i] = ptm_matrix_d0chn[i, valid_pairs_iptm].mean() if valid_pairs_iptm.any() else 0.0 - ipsae_d0chn_byres[chain1][chain2][i] = ptm_matrix_d0chn[i, valid_pairs_ipsae].mean() if valid_pairs_ipsae.any() else 0.0 - - # Track unique residues contributing to the IPSAE for chain1,chain2 - valid_pair_counts[chain1][chain2] += np.sum(valid_pairs_ipsae) - if valid_pairs_ipsae.any(): - iresnum=residues[i]['resnum'] - unique_residues_chain1[chain1][chain2].add(iresnum) - for j in np.where(valid_pairs_ipsae)[0]: - jresnum=residues[j]['resnum'] - unique_residues_chain2[chain1][chain2].add(jresnum) - - # Track unique residues contributing to iptm in interface - valid_pairs = (chains == chain2) & (pae_matrix[i] < pae_cutoff) & (distances[i] < dist_cutoff) - dist_valid_pair_counts[chain1][chain2] += np.sum(valid_pairs) - - # Track unique residues contributing to the IPTM - if valid_pairs.any(): - iresnum=residues[i]['resnum'] - dist_unique_residues_chain1[chain1][chain2].add(iresnum) - for j in np.where(valid_pairs)[0]: - jresnum=residues[j]['resnum'] - dist_unique_residues_chain2[chain1][chain2].add(jresnum) - -OUT2.write("i AlignChn ScoredChain AlignResNum AlignResType AlignRespLDDT n0chn n0dom n0res d0chn d0dom d0res ipTM_pae ipSAE_d0chn ipSAE_d0dom ipSAE \n") -for chain1 in unique_chains: - for chain2 in unique_chains: - if chain1 == chain2: - continue - residues_1 = len(unique_residues_chain1[chain1][chain2]) - residues_2 = len(unique_residues_chain2[chain1][chain2]) - n0dom[chain1][chain2] = residues_1+residues_2 - d0dom[chain1][chain2] = calc_d0(n0dom[chain1][chain2], chain_pair_type[chain1][chain2]) - - ptm_matrix_d0dom = np.zeros((numres,numres)) - ptm_matrix_d0dom = ptm_func_vec(pae_matrix,d0dom[chain1][chain2]) - - valid_pairs_matrix = (chains == chain2) & (pae_matrix < pae_cutoff) - - # Assuming valid_pairs_matrix is already defined - n0res_byres_all = np.sum(valid_pairs_matrix, axis=1) - d0res_byres_all = calc_d0_array(n0res_byres_all, chain_pair_type[chain1][chain2]) - - n0res_byres[chain1][chain2] = n0res_byres_all - d0res_byres[chain1][chain2] = d0res_byres_all - - for i in range(numres): - if chains[i] != chain1: - continue - valid_pairs = valid_pairs_matrix[i] - ipsae_d0dom_byres[chain1][chain2][i] = ptm_matrix_d0dom[i, valid_pairs].mean() if valid_pairs.any() else 0.0 - - ptm_row_d0res=np.zeros((numres)) - ptm_row_d0res=ptm_func_vec(pae_matrix[i], d0res_byres[chain1][chain2][i]) - ipsae_d0res_byres[chain1][chain2][i] = ptm_row_d0res[valid_pairs].mean() if valid_pairs.any() else 0.0 - - outstring = f'{i+1:<4d} ' + ( - f'{chain1:4} ' - f'{chain2:4} ' - f'{residues[i]["resnum"]:4d} ' - f'{residues[i]["res"]:3} ' - f'{plddt[i]:8.2f} ' - f'{int(n0chn[chain1][chain2]):5d} ' - f'{int(n0dom[chain1][chain2]):5d} ' - f'{int(n0res_byres[chain1][chain2][i]):5d} ' - f'{d0chn[chain1][chain2]:8.3f} ' - f'{d0dom[chain1][chain2]:8.3f} ' - f'{d0res_byres[chain1][chain2][i]:8.3f} ' - f'{iptm_d0chn_byres[chain1][chain2][i]:8.4f} ' - f'{ipsae_d0chn_byres[chain1][chain2][i]:8.4f} ' - f'{ipsae_d0dom_byres[chain1][chain2][i]:8.4f} ' - f'{ipsae_d0res_byres[chain1][chain2][i]:8.4f}\n' - ) - OUT2.write(outstring) - -# Compute interchain ipTM and ipSAE for each chain pair -for chain1 in unique_chains: - for chain2 in unique_chains: - if chain1 == chain2: - continue - - interchain_values = iptm_d0chn_byres[chain1][chain2] - max_index = np.argmax(interchain_values) - iptm_d0chn_asym[chain1][chain2] = interchain_values[max_index] - iptm_d0chn_asymres[chain1][chain2] = residues[max_index]['residue'] if max_index is not None else "None" - - interchain_values = ipsae_d0chn_byres[chain1][chain2] - max_index = np.argmax(interchain_values) - ipsae_d0chn_asym[chain1][chain2] = interchain_values[max_index] - ipsae_d0chn_asymres[chain1][chain2] = residues[max_index]['residue'] if max_index is not None else "None" - - interchain_values = ipsae_d0dom_byres[chain1][chain2] - max_index = np.argmax(interchain_values) - ipsae_d0dom_asym[chain1][chain2] = interchain_values[max_index] - ipsae_d0dom_asymres[chain1][chain2] = residues[max_index]['residue'] if max_index is not None else "None" - - interchain_values = ipsae_d0res_byres[chain1][chain2] - max_index = np.argmax(interchain_values) - ipsae_d0res_asym[chain1][chain2] = interchain_values[max_index] - ipsae_d0res_asymres[chain1][chain2] = residues[max_index]['residue'] if max_index is not None else "None" - n0res[chain1][chain2]=n0res_byres[chain1][chain2][max_index] - d0res[chain1][chain2]=d0res_byres[chain1][chain2][max_index] - - # pick maximum value for each chain pair for each iptm/ipsae type - if chain1 > chain2: - maxvalue=max(iptm_d0chn_asym[chain1][chain2], iptm_d0chn_asym[chain2][chain1]) - if maxvalue==iptm_d0chn_asym[chain1][chain2]: maxres=iptm_d0chn_asymres[chain1][chain2] - else: maxres=iptm_d0chn_asymres[chain2][chain1] - iptm_d0chn_max[chain1][chain2]=maxvalue - iptm_d0chn_maxres[chain1][chain2]=maxres - iptm_d0chn_max[chain2][chain1]=maxvalue - iptm_d0chn_maxres[chain2][chain1]=maxres - - maxvalue=max(ipsae_d0chn_asym[chain1][chain2], ipsae_d0chn_asym[chain2][chain1]) - if maxvalue==ipsae_d0chn_asym[chain1][chain2]: maxres=ipsae_d0chn_asymres[chain1][chain2] - else: maxres=ipsae_d0chn_asymres[chain2][chain1] - ipsae_d0chn_max[chain1][chain2]=maxvalue - ipsae_d0chn_maxres[chain1][chain2]=maxres - ipsae_d0chn_max[chain2][chain1]=maxvalue - ipsae_d0chn_maxres[chain2][chain1]=maxres - - maxvalue=max(ipsae_d0dom_asym[chain1][chain2], ipsae_d0dom_asym[chain2][chain1]) - if maxvalue==ipsae_d0dom_asym[chain1][chain2]: - maxres=ipsae_d0dom_asymres[chain1][chain2] - maxn0=n0dom[chain1][chain2] - maxd0=d0dom[chain1][chain2] - else: - maxres=ipsae_d0dom_asymres[chain2][chain1] - maxn0=n0dom[chain2][chain1] - maxd0=d0dom[chain2][chain1] - ipsae_d0dom_max[chain1][chain2]=maxvalue - ipsae_d0dom_maxres[chain1][chain2]=maxres - ipsae_d0dom_max[chain2][chain1]=maxvalue - ipsae_d0dom_maxres[chain2][chain1]=maxres - n0dom_max[chain1][chain2]=maxn0 - n0dom_max[chain2][chain1]=maxn0 - d0dom_max[chain1][chain2]=maxd0 - d0dom_max[chain2][chain1]=maxd0 - - maxvalue=max(ipsae_d0res_asym[chain1][chain2], ipsae_d0res_asym[chain2][chain1]) - if maxvalue==ipsae_d0res_asym[chain1][chain2]: - maxres=ipsae_d0res_asymres[chain1][chain2] - maxn0=n0res[chain1][chain2] - maxd0=d0res[chain1][chain2] - else: - maxres=ipsae_d0res_asymres[chain2][chain1] - maxn0=n0res[chain2][chain1] - maxd0=d0res[chain2][chain1] - ipsae_d0res_max[chain1][chain2]=maxvalue - ipsae_d0res_maxres[chain1][chain2]=maxres - ipsae_d0res_max[chain2][chain1]=maxvalue - ipsae_d0res_maxres[chain2][chain1]=maxres - n0res_max[chain1][chain2]=maxn0 - n0res_max[chain2][chain1]=maxn0 - d0res_max[chain1][chain2]=maxd0 - d0res_max[chain2][chain1]=maxd0 - - -chaincolor={'A':'magenta', 'B':'marine', 'C':'lime', 'D':'orange', - 'E':'yellow', 'F':'cyan', 'G':'lightorange', 'H':'pink', - 'I':'deepteal', 'J':'forest', 'K':'lightblue', 'L':'slate', - 'M':'violet', 'N':'arsenic', 'O':'iodine', 'P':'silver', - 'Q':'red', 'R':'sulfur', 'S':'purple', 'T':'olive', - 'U':'palegreen', 'V':'green', 'W':'blue', 'X':'palecyan', - 'Y':'limon', 'Z':'chocolate'} - -chainpairs=set() -for chain1 in unique_chains: - for chain2 in unique_chains: - if chain1 >= chain2: continue - chainpairs.add(chain1 + "-" + chain2) - -OUT.write("\nChn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom nres1 nres2 dist1 dist2 Model\n") -PML.write("# Chn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom nres1 nres2 dist1 dist2 Model\n") -for pair in sorted(chainpairs): - (chain_a, chain_b) = pair.split("-") - pair1 = (chain_a, chain_b) - pair2 = (chain_b, chain_a) - for pair in (pair1, pair2): - chain1=pair[0] - chain2=pair[1] - - if chain1 in chaincolor: - color1=chaincolor[chain1] - else: - color1='magenta' - - if chain2 in chaincolor: - color2=chaincolor[chain2] - else: - color2='marine' - - residues_1 = len(unique_residues_chain1[chain1][chain2]) - residues_2 = len(unique_residues_chain2[chain1][chain2]) - dist_residues_1 = len(dist_unique_residues_chain1[chain1][chain2]) - dist_residues_2 = len(dist_unique_residues_chain2[chain1][chain2]) - pairs = valid_pair_counts[chain1][chain2] - dist_pairs = dist_valid_pair_counts[chain1][chain2] - if af2: iptm_af = iptm_af2 # same for all chain pairs in entry - if af3: iptm_af = iptm_af3[chain1][chain2] # symmetric value for each chain pair - if boltz1: iptm_af=iptm_boltz1[chain1][chain2] - - outstring=f'{chain1} {chain2} {pae_string:3} {dist_string:3} {"asym":5} ' + ( - f'{ipsae_d0res_asym[chain1][chain2]:8.6f} ' - f'{ipsae_d0chn_asym[chain1][chain2]:8.6f} ' - f'{ipsae_d0dom_asym[chain1][chain2]:8.6f} ' - f'{iptm_af:5.3f} ' - f'{iptm_d0chn_asym[chain1][chain2]:8.6f} ' - f'{pDockQ[chain1][chain2]:8.4f} ' - f'{pDockQ2[chain1][chain2]:8.4f} ' - f'{LIS[chain1][chain2]:8.4f} ' - f'{int(n0res[chain1][chain2]):5d} ' - f'{int(n0chn[chain1][chain2]):5d} ' - f'{int(n0dom[chain1][chain2]):5d} ' - f'{d0res[chain1][chain2]:6.2f} ' - f'{d0chn[chain1][chain2]:6.2f} ' - f'{d0dom[chain1][chain2]:6.2f} ' - f'{residues_1:5d} ' - f'{residues_2:5d} ' - f'{dist_residues_1:5d} ' - f'{dist_residues_2:5d} ' - f'{pdb_stem}\n') - OUT.write(outstring) - PML.write("# " + outstring) - if chain1 > chain2: - residues_1 = max(len(unique_residues_chain2[chain1][chain2]), len(unique_residues_chain1[chain2][chain1])) - residues_2 = max(len(unique_residues_chain1[chain1][chain2]), len(unique_residues_chain2[chain2][chain1])) - dist_residues_1 = max(len(dist_unique_residues_chain2[chain1][chain2]), len(dist_unique_residues_chain1[chain2][chain1])) - dist_residues_2 = max(len(dist_unique_residues_chain1[chain1][chain2]), len(dist_unique_residues_chain2[chain2][chain1])) - - iptm_af_value=iptm_af - pDockQ2_value=max(pDockQ2[chain1][chain2], pDockQ2[chain2][chain1]) - if boltz1: - iptm_af_value=max(iptm_boltz1[chain1][chain2], iptm_boltz1[chain2][chain1]) - - - LIS_Score=(LIS[chain1][chain2]+LIS[chain2][chain1])/2.0 - outstring=f'{chain2} {chain1} {pae_string:3} {dist_string:3} {"max":5} ' + ( - f'{ipsae_d0res_max[chain1][chain2]:8.6f} ' - f'{ipsae_d0chn_max[chain1][chain2]:8.6f} ' - f'{ipsae_d0dom_max[chain1][chain2]:8.6f} ' - f'{iptm_af_value:5.3f} ' - f'{iptm_d0chn_max[chain1][chain2]:8.6f} ' - f'{pDockQ[chain1][chain2]:8.4f} ' - f'{pDockQ2_value:8.4f} ' - f'{LIS_Score:8.4f} ' - f'{int(n0res_max[chain1][chain2]):5d} ' - f'{int(n0chn[chain1][chain2]):5d} ' - f'{int(n0dom_max[chain1][chain2]):5d} ' - f'{d0res_max[chain1][chain2]:6.2f} ' - f'{d0chn[chain1][chain2]:6.2f} ' - f'{d0dom_max[chain1][chain2]:6.2f} ' - f'{residues_1:5d} ' - f'{residues_2:5d} ' - f'{dist_residues_1:5d} ' - f'{dist_residues_2:5d} ' - f'{pdb_stem}\n') - OUT.write(outstring) - PML.write("# " + outstring) - - chain_pair= f'color_{chain1}_{chain2}' - chain1_residues = f'chain {chain1} and resi {contiguous_ranges(unique_residues_chain1[chain1][chain2])}' - chain2_residues = f'chain {chain2} and resi {contiguous_ranges(unique_residues_chain2[chain1][chain2])}' - PML.write(f'alias {chain_pair}, color gray80, all; color {color1}, {chain1_residues}; color {color2}, {chain2_residues}\n\n') - OUT.write("\n") diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..9edc94c --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,22 @@ +[project] +name = "ipsae" +version = "0.1.0" +description = "Scoring function for interprotein interactions in AlphaFold2 and AlphaFold3" +readme = "README.md" +urls = { "Repository" = "https://github.com/DunbrackLab/IPSAE.git" } +requires-python = ">=3.10" +license-files = ["LICENSE"] +authors = [{ name = "Roland Dunbrack" }] +maintainers = [ + { name = "Yi Zhou", email = "me@y1zhou.com" }, +] +dependencies = [ + "numpy<3.0", +] + +[project.scripts] +ipsae = "ipsae.ipsae:main" + +[build-system] +requires = ["uv_build>=0.9,<0.10.0"] +build-backend = "uv_build" diff --git a/src/ipsae/__init__.py b/src/ipsae/__init__.py new file mode 100644 index 0000000..cc9fa04 --- /dev/null +++ b/src/ipsae/__init__.py @@ -0,0 +1,5 @@ +"""Module initialization for the ipsae package.""" + +from ipsae.ipsae import ipsae + +__all__ = ["ipsae"] diff --git a/src/ipsae/ipsae.py b/src/ipsae/ipsae.py new file mode 100644 index 0000000..cbbf418 --- /dev/null +++ b/src/ipsae/ipsae.py @@ -0,0 +1,2077 @@ +"""Self-contained script for calculating the ipSAE score. + +Changes by @y1zhou +============================= + +- Included chain index fix from https://github.com/DunbrackLab/IPSAE/pull/19 +- Refactored the script into functions for better modularity. +- Vectorized calculations where possible for performance improvements. +- Supported specifying model type from command line arguments. +- Supported calculating scores for specified chain groups. + +If you have uv installed, you can run the script with: + + uv run ipsae.py --help + +Original Script Description +============================= +Script for calculating the ipSAE score for scoring pairwise protein-protein interactions +in AlphaFold2 and AlphaFold3 models. +https://www.biorxiv.org/content/10.1101/2025.02.10.637595v1 + +Also calculates: +- pDockQ: Bryant, Pozotti, and Eloffson. https://www.nature.com/articles/s41467-022-28865-w +- pDockQ2: Zhu, Shenoy, Kundrotas, Elofsson. https://academic.oup.com/bioinformatics/article/39/7/btad424/7219714 +- LIS: Kim, Hu, Comjean, Rodiger, Mohr, Perrimon. https://www.biorxiv.org/content/10.1101/2024.02.19.580970v1 + +Roland Dunbrack +Fox Chase Cancer Center +version 3 +April 6, 2025 +MIT license: script can be modified and redistributed for non-commercial and commercial use, +as long as this information is reproduced. + +Includes support for Boltz1 structures and structures with nucleic acids. + +It may be necessary to install numpy with the following command: + pip install numpy + +Usage: + + python ipsae.py + python ipsae.py + python ipsae.py + +All output files will be in same path/folder as cif or pdb file +""" +# /// script +# requires-python = ">=3.10" +# dependencies = [ +# "numpy<3.0", +# ] +# /// + +import argparse +import json +import logging +import math +import os +from dataclasses import dataclass +from enum import Enum +from pathlib import Path +from typing import overload + +import numpy as np + +logging.basicConfig(level=os.environ.get("LOGLEVEL", "INFO").upper()) +logger = logging.getLogger("ipSAE") + +# Constants +LIS_PAE_CUTOFF = 12 + +RESIDUE_SET = { + "ALA", + "ARG", + "ASN", + "ASP", + "CYS", + "GLN", + "GLU", + "GLY", + "HIS", + "ILE", + "LEU", + "LYS", + "MET", + "PHE", + "PRO", + "SER", + "THR", + "TRP", + "TYR", + "VAL", + "DA", + "DC", + "DT", + "DG", + "A", + "C", + "U", + "G", +} + +NUC_RESIDUE_SET = {"DA", "DC", "DT", "DG", "A", "C", "U", "G"} + +CHAIN_COLOR = { + "A": "magenta", + "B": "marine", + "C": "lime", + "D": "orange", + "E": "yellow", + "F": "cyan", + "G": "lightorange", + "H": "pink", + "I": "deepteal", + "J": "forest", + "K": "lightblue", + "L": "slate", + "M": "violet", + "N": "arsenic", + "O": "iodine", + "P": "silver", + "Q": "red", + "R": "sulfur", + "S": "purple", + "T": "olive", + "U": "palegreen", + "V": "green", + "W": "blue", + "X": "palecyan", + "Y": "limon", + "Z": "chocolate", +} + + +# Containers for input and output data +class InputModelType(Enum): + """Supported model types for ipSAE calculation.""" + + AF2 = "af2" + AF3 = "af3" + Boltz1 = "boltz1" + Boltz2 = "boltz2" + Chai1 = "chai-1" + + def __str__(self): + """String representation of the InputModelType.""" + return self.value + + @classmethod + def from_string(cls, model_type_str: str) -> "InputModelType": + """Create an InputModelType from a string with better error messages. + + Args: + model_type_str: String representation of the model type. + + Returns: + Corresponding InputModelType enum member. + + Raises: + ValueError: If the string does not correspond to a valid model type. + """ + valid_model_types = {member.value for member in cls} + model_type_str_lower = model_type_str.lower() + if model_type_str_lower not in valid_model_types: + raise ValueError( + f"Invalid model type specified: '{model_type_str}'. " + f"Valid options are: {valid_model_types}." + ) + return cls(model_type_str_lower) + + +@dataclass +class Residue: + """Represents a residue with its coordinates and metadata. + + Attributes: + ---------- + atom_num: Atom serial number of the representative atom (CA or CB). + coor: Numpy array of coordinates [x, y, z]. + res: Residue name (3-letter code). + chainid: Chain identifier. + resnum: Residue sequence number. + residue_str: Formatted string representation for output. + """ + + atom_num: int + coor: np.ndarray + res: str + chainid: str + resnum: int + residue_str: str + + +@dataclass +class StructureData: + """Container for parsed structure data. + + Attributes: + ---------- + residues: List of Residue objects (CA atoms). + cb_residues: List of Residue objects (CB atoms, or CA for Glycine). + chains: Array of chain identifiers for each residue. + unique_chains: Array of unique chain identifiers. + token_mask: Array indicating valid residues (1) vs ligands/others (0). + residue_types: Array of residue names. + coordinates: Array of coordinates (CB atoms). + distances: Pairwise distance matrix between residues. + chain_pair_type: Dictionary mapping chain pairs to type ('protein' or 'nucleic_acid'). + numres: Total number of residues. + """ + + residues: list[Residue] # [n_res] + cb_residues: list[Residue] # [n_res] + chains: np.ndarray # [n_res,] + unique_chains: np.ndarray # [n_chains,] + token_mask: np.ndarray # [n_res,] + residue_types: np.ndarray # [n_res,] + coordinates: np.ndarray # [n_res, 3] + distances: np.ndarray # [n_res, n_res] + chain_pair_type: dict[str, dict[str, str]] + numres: int + + +@dataclass +class PAEData: + """Container for PAE and confidence data. + + Attributes: + ---------- + pae_matrix: Predicted Aligned Error matrix. + plddt: Array of pLDDT scores (CA atoms). + cb_plddt: Array of pLDDT scores (CB atoms). + iptm_dict: Dictionary of ipTM scores for chain pairs. + ptm: Global PTM score (if available). + iptm: Global ipTM score (if available). + """ + + pae_matrix: np.ndarray + plddt: np.ndarray + cb_plddt: np.ndarray + iptm_dict: dict[str, dict[str, float]] + ptm: float = -1.0 + iptm: float = -1.0 + + +@dataclass +class PerResScoreResults: + """Container for per-residue score results. + + Attributes: + i: residue in model (from 1 to total number of residues in model) + AlignChn: chainid of aligned residue (in PAE calculation) + ScoredChn: chainid of scored residues (with PAE less than cutoff) + AlignResNum: residue number of aligned residue + AlignResType: residue type of aligned residue (three letter code) + AlignRespLDDT: plDDT of aligned residue + n0chn: number of residues in d0 in ipSAE_d0chn calculation + n0dom: number of residues in d0 in ipSAE_d0dom calculation + n0res: number of residues for d0 in ipSAE calculation + d0chn: d0 for ipSAE_d0chn + d0dom: d0 for ipSAE_d0dom + d0res: d0 for ipSAE + pTM_pae: ipTM calculated from PAE matrix and d0 = sum of chain lengths + pSAE_d0chn: residue-specific ipSAE calculated with PAE cutoff and d0 = sum of chain lengths (n0chn) + pSAE_d0dom: residue-specific ipSAE calculated with PAE cutoff and d0 = total number of residues in both chains with any interchain PAE str: + """Format the per-residue score results as a fixed-width string.""" + c1, c2 = self.AlignChn, self.ScoredChn + return ( + f"{self.i:<8d}" + f"{c1:<10}" + f"{c2:<10}" + f"{self.AlignResNum:4d} " + f"{self.AlignResType:3} " + f"{self.AlignRespLDDT:8.2f} " + f"{self.n0chn:5d} " + f"{self.n0dom:5d} " + f"{self.n0res:5d} " + f"{self.d0chn:8.3f} " + f"{self.d0dom:8.3f} " + f"{self.d0res:8.3f} " + f"{self.pTM_pae:8.4f} " + f"{self.pSAE_d0chn:8.4f} " + f"{self.pSAE_d0dom:8.4f} " + f"{self.pSAE:8.4f}{end}" + ) + + @staticmethod + def header_line() -> str: + """Return the header line for the per-residue score output.""" + return "i AlignChn ScoredChain AlignResNum AlignResType AlignRespLDDT n0chn n0dom n0res d0chn d0dom d0res ipTM_pae ipSAE_d0chn ipSAE_d0dom ipSAE \n" + + +@dataclass +class ChainPairScoreResults: + """Container for chain-pair summary score results. + + Attributes: + Chn1: first chain identifier + Chn2: second chain identifier + PAE: PAE cutoff value + Dist: Distance cutoff for CA-CA contacts + Type: "asym" or "max"; asym means asymmetric ipTM/ipSAE values; max is maximum of asym values + ipSAE: ipSAE value for given PAE cutoff and d0 determined by number of residues in 2nd chain with PAE str: + """Format the summary result as a fixed-width string.""" + pae_str = str(int(self.PAE)).zfill(2) + dist_str = str(int(self.Dist)).zfill(2) + + return ( + f"{self.Chn1:<5}{self.Chn2:<5} {pae_str:3} {dist_str:3} {self.Type:5} " + f"{self.ipSAE:8.6f} " + f"{self.ipSAE_d0chn:8.6f} " + f"{self.ipSAE_d0dom:8.6f} " + f"{self.ipTM_af:5.3f} " + f"{self.ipTM_d0chn:8.6f} " + f"{self.pDockQ:8.4f} " + f"{self.pDockQ2:8.4f} " + f"{self.LIS:8.4f} " + f"{self.n0res:5d} " + f"{self.n0chn:5d} " + f"{self.n0dom:5d} " + f"{self.d0res:6.2f} " + f"{self.d0chn:6.2f} " + f"{self.d0dom:6.2f} " + f"{self.nres1:5d} " + f"{self.nres2:5d} " + f"{self.dist1:5d} " + f"{self.dist2:5d} " + f"{self.Model}{end}" + ) + + @staticmethod + def header_line() -> str: + """Return the header line for the summary output.""" + return "Chn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom nres1 nres2 dist1 dist2 Model\n" + + +@dataclass +class ScoreResults: + """Container for calculated scores and output data. + + Attributes: + ---------- + ipsae_scores: Dictionary of ipSAE scores (by residue). + iptm_scores: Dictionary of ipTM scores (by residue). + pdockq_scores: Dictionary of pDockQ scores (by chain pair). + pdockq2_scores: Dictionary of pDockQ2 scores (by chain pair). + lis_scores: Dictionary of LIS scores (by chain pair). + metrics: Dictionary of pDockQ, pDockQ2, and LIS scores for each chain pair. + by_res_scores: Lists of per-residue scores. + chain_pair_scores: List of chain-pair summary score results. + pymol_script: List of formatted strings for PyMOL script. + """ + + ipsae_scores: dict[str, dict[str, np.ndarray]] # {c1: {c2: np.ndarray}} + iptm_scores: dict[str, dict[str, np.ndarray]] # {c1: {c2: np.ndarray}} + pdockq_scores: dict[str, dict[str, float]] # {c1: {c2: score}} + pdockq2_scores: dict[str, dict[str, float]] # {c1: {c2: score}} + lis_scores: dict[str, dict[str, float]] # {c1: {c2: score}} + metrics: dict[str, dict[str, float]] # {`_`: {metric_name: value}} + + by_res_scores: list[PerResScoreResults] + chain_pair_scores: list[ + ChainPairScoreResults + ] # List of chain-pair summary score results + pymol_script: list[str] + + +# Helper Functions +def ptm_func(x: float, d0: float) -> float: + """Calculate the TM-score term: 1 / (1 + (x/d0)^2). + + Args: + x: Distance or error value. + d0: Normalization factor. + + Returns: + ------- + The calculated term. + """ + return 1.0 / (1 + (x / d0) ** 2.0) + + +ptm_func_vec = np.vectorize(ptm_func) + + +def calc_d0(length: int | float, pair_type: str) -> float: + """Calculate the normalization factor d0 for TM-score. + + Formula from Yang and Skolnick, PROTEINS: Structure, Function, and Bioinformatics 57:702-710 (2004). + + d0 = 1.24 * (L - 15)^(1/3) - 1.8 + Minimum value is 1.0 (or 2.0 for nucleic acids). + + Args: + length: Length (number of residues). + pair_type: Type of chain pair ('protein' or 'nucleic_acid'). + + Returns: + ------- + The calculated d0 value. + """ + length = max(length, 27) + min_value = 1.0 + if pair_type == "nucleic_acid": + min_value = 2.0 + d0 = 1.24 * (length - 15) ** (1.0 / 3.0) - 1.8 + return max(min_value, d0) + + +def calc_d0_array(length: list[float] | np.ndarray, pair_type: str) -> np.ndarray: + """Vectorized version of calc_d0. + + Args: + length: Array of lengths. + pair_type: Type of chain pair ('protein' or 'nucleic_acid'). + + Returns: + ------- + Array of calculated d0 values. + """ + length_arr = np.array(length, dtype=float) + length_arr = np.maximum(27, length_arr) + min_value = 1.0 + if pair_type == "nucleic_acid": + min_value = 2.0 + return np.maximum(min_value, 1.24 * (length_arr - 15) ** (1.0 / 3.0) - 1.8) + + +def parse_pdb_atom_line(line: str) -> dict | None: + """Parse a line from a PDB file. + + Args: + line: A line from a PDB file starting with ATOM or HETATM. + + Returns: + ------- + A dictionary containing atom details, or None if parsing fails. + """ + try: + atom_num = int(line[6:11].strip()) + atom_name = line[12:16].strip() + residue_name = line[17:20].strip() + chain_id = line[21].strip() + residue_seq_num = int(line[22:26].strip()) + x = float(line[30:38].strip()) + y = float(line[38:46].strip()) + z = float(line[46:54].strip()) + except ValueError as e: + logger.debug(f"Failed to parse PDB line: {line.strip()} with error: {e}") + return None + else: + return { + "atom_num": atom_num, + "atom_name": atom_name, + "residue_name": residue_name, + "chain_id": chain_id, + "residue_seq_num": residue_seq_num, + "x": x, + "y": y, + "z": z, + } + + +def parse_cif_atom_line(line: str, fielddict: dict[str, int]) -> dict | None: + """Parse a line from an mmCIF file. + + Note that ligands do not have residue numbers, but modified residues do. + We return `None` for ligands. + + Args: + line: A line from an mmCIF file. + fielddict: Dictionary mapping field names to column indices. + + Returns: + ------- + A dictionary containing atom details, or None if parsing fails or it's a ligand. + """ + linelist = line.split() + try: + residue_seq_num_str = linelist[fielddict["label_seq_id"]] + if residue_seq_num_str == ".": + return None # ligand + + atom_num = int(linelist[fielddict["id"]]) + atom_name = linelist[fielddict["label_atom_id"]] + residue_name = linelist[fielddict["label_comp_id"]] + chain_id = linelist[fielddict["label_asym_id"]] + residue_seq_num = int(residue_seq_num_str) + x = float(linelist[fielddict["Cartn_x"]]) + y = float(linelist[fielddict["Cartn_y"]]) + z = float(linelist[fielddict["Cartn_z"]]) + except (ValueError, IndexError, KeyError) as e: + logger.debug(f"Failed to parse mmCIF line: {line.strip()} with error: {e}") + return None + else: + return { + "atom_num": atom_num, + "atom_name": atom_name, + "residue_name": residue_name, + "chain_id": chain_id, + "residue_seq_num": residue_seq_num, + "x": x, + "y": y, + "z": z, + } + + +def parse_chain_groups( + chain_groups_str: str, + unique_chains: np.ndarray | None = None, +) -> list[tuple[list[str], list[str]]]: + """Parse chain groups string into a list of chain group pairs. + + Format: "A/H+L,A/H,A/L" means: + - Calculate scores between chain A and chains H+L (treated as one group) + - Calculate scores between chain A and chain H + - Calculate scores between chain A and chain L + + Use "..." to include all default individual chain permutations. + For example, "A/H+L,..." with chains A, H, L will include A/H+L plus all + individual chain pairs (A/H, A/L, H/A, H/L, L/A, L/H). + + Args: + chain_groups_str: Comma-separated chain group pairs in format "group1/group2". + Each group can contain multiple chains joined with "+", e.g., "H+L". + Use "..." to include all default individual chain permutations. + unique_chains: Array of unique chain identifiers, required when using "...". + + Returns: + List of tuples, where each tuple contains two lists of chain identifiers. + For example, "A/H+L,A/H" returns [(['A'], ['H', 'L']), (['A'], ['H'])]. + Duplicates are automatically removed. + """ + result = [] + seen: set[str] = set() # Track seen pairs to remove duplicates + has_ellipsis = False + + pairs = chain_groups_str.split(",") + for pair in pairs: + pair = pair.strip() + if not pair: + continue + + # Check for ellipsis token + if pair == "...": + has_ellipsis = True + continue + + if "/" not in pair: + raise ValueError( + f"Invalid chain group pair format: '{pair}'. Expected 'group1/group2'." + ) + parts = pair.split("/") + if len(parts) != 2: + raise ValueError( + f"Invalid chain group pair format: '{pair}'. Expected exactly one '/' separator." + ) + group1_str, group2_str = parts + group1 = sorted(g for c in group1_str.split("+") if (g := c.strip())) + group2 = sorted(g for c in group2_str.split("+") if (g := c.strip())) + if not group1 or not group2: + raise ValueError( + f"Invalid chain group pair: '{pair}'. Both groups must contain at least one chain." + ) + if set(group1) & set(group2): + raise ValueError( + f"Invalid chain group pair: '{pair}'. Groups must not share chains." + ) + + # Add to result if not a duplicate (check both directions) + pair_key_forward = f"{chain_group_name(group1)}/{chain_group_name(group2)}" + pair_key_reverse = f"{chain_group_name(group2)}/{chain_group_name(group1)}" + if pair_key_forward not in seen: + seen.add(pair_key_forward) + seen.add(pair_key_reverse) # Mark reverse as seen too + result.append((group1, group2)) + result.append((group2, group1)) + + # Handle ellipsis - add all individual chain permutations + # Use nested loops to match original behavior ordering: + # For chains [A,B,C]: A->B, A->C, B->A, B->C, C->A, C->B + if has_ellipsis: + if unique_chains is None: + raise ValueError( + "Cannot use '...' without providing unique_chains. " + "The '...' token requires knowledge of available chains." + ) + + for c1 in unique_chains: + for c2 in unique_chains: + if c1 == c2: + continue + pair_key = f"{c1}/{c2}" + if pair_key not in seen: + seen.add(pair_key) + result.append(([c1], [c2])) + + return result + + +def get_chain_group_indices(chains: np.ndarray, chain_group: list[str]) -> np.ndarray: + """Get indices of residues belonging to any chain in the given chain group. + + Args: + chains: Array of chain identifiers for each residue. + chain_group: List of chain identifiers forming the group. + + Returns: + Array of indices for residues in the chain group. + """ + mask = np.isin(chains, chain_group) + return np.where(mask)[0] + + +def chain_group_name(chain_group: list[str]) -> str: + """Generate a display name for a chain group. + + Args: + chain_group: List of chain identifiers. + + Returns: + String representation of the chain group (e.g., "H+L" for ["H", "L"]). + """ + return "+".join(chain_group) + + +def contiguous_ranges(numbers: set[int]) -> str | None: + """Format a set of numbers into a string of contiguous ranges. + + This is for printing out residue ranges in PyMOL scripts. + + Example: {1, 2, 3, 5, 7, 8} -> "1-3+5+7-8" + + Args: + numbers: A set of integers. + + Returns: + ------- + A formatted string representing the ranges, or None if empty. + """ + if not numbers: + return None + sorted_numbers: list[int] = sorted(numbers) + start = sorted_numbers[0] + end = start + ranges: list[str] = [] + + def format_range(s, e) -> str: + return f"{s}" if s == e else f"{s}-{e}" + + for number in sorted_numbers[1:]: + if number == end + 1: + end = number + else: + ranges.append(format_range(start, end)) + start = end = number + ranges.append(format_range(start, end)) + return "+".join(ranges) + + +@overload +def init_chainpairdict_zeros( + chainlist: list[str] | np.ndarray, zero: int +) -> dict[str, dict[str, int]]: ... +@overload +def init_chainpairdict_zeros( + chainlist: list[str] | np.ndarray, zero: float +) -> dict[str, dict[str, float]]: ... +@overload +def init_chainpairdict_zeros( + chainlist: list[str] | np.ndarray, zero: str +) -> dict[str, dict[str, str]]: ... +def init_chainpairdict_zeros(chainlist, zero=0): + """Initialize a nested dictionary for chain pairs with zero values.""" + return {c1: {c2: zero for c2 in chainlist if c1 != c2} for c1 in chainlist} + + +def classify_chains(chains: np.ndarray, residue_types: np.ndarray) -> dict[str, str]: + """Classify chains as 'protein' or 'nucleic_acid' based on residue types for d0 calculation. + + Args: + chains: Array of chain identifiers. + residue_types: Array of residue names. + + Returns: + ------- + Dictionary mapping chain ID to type ('protein' or 'nucleic_acid'). + """ + chain_types = {} + unique_chains = np.unique(chains) + for chain in unique_chains: + indices = np.where(chains == chain)[0] + chain_residues = residue_types[indices] + nuc_count = sum(r in NUC_RESIDUE_SET for r in chain_residues) + chain_types[chain] = "nucleic_acid" if nuc_count > 0 else "protein" + return chain_types + + +def load_structure(struct_path: Path) -> StructureData: + """Parse a PDB or mmCIF file to extract structure data. + + Reads the file to identify residues, coordinates (CA and CB), and chains. + Calculates the pairwise distance matrix between residues. + Classifies chain pairs as protein-protein, protein-nucleic acid, etc. + + Args: + struct_path: Path to the PDB or mmCIF file. + + Returns: + ------- + A StructureData object containing the parsed information. + """ + residues = [] + cb_residues = [] + chains_list = [] + + # For af3 and boltz1: need mask to identify CA atom tokens in plddt vector and pae matrix; + # Skip ligand atom tokens and non-CA-atom tokens in PTMs (those not in RESIDUE_SET) + token_mask = [] + atomsitefield_dict = {} + atomsitefield_num = 0 + + is_cif = struct_path.suffix == ".cif" + + with struct_path.open() as f: + for raw_line in f: + # mmCIF _atom_site loop headers + if raw_line.startswith("_atom_site."): + line = raw_line.strip() + parts = line.split(".") + if len(parts) == 2: + atomsitefield_dict[parts[1]] = atomsitefield_num + atomsitefield_num += 1 + + # Atom coordinates + if raw_line.startswith(("ATOM", "HETATM")): + if is_cif: + atom = parse_cif_atom_line(raw_line, atomsitefield_dict) + else: + atom = parse_pdb_atom_line(raw_line) + + if atom is None: # Ligand or parse error + token_mask.append(0) + continue + + # CA or C1' (nucleic acid) + if (atom["atom_name"] == "CA") or ("C1" in atom["atom_name"]): + token_mask.append(1) + res_obj = Residue( + atom_num=atom["atom_num"], + coor=np.array([atom["x"], atom["y"], atom["z"]]), + res=atom["residue_name"], + chainid=atom["chain_id"], + resnum=atom["residue_seq_num"], + residue_str=f"{atom['residue_name']:3} {atom['chain_id']:3} {atom['residue_seq_num']:4}", + ) + residues.append(res_obj) + chains_list.append(atom["chain_id"]) + + # CB or C3' or GLY CA + if ( + (atom["atom_name"] == "CB") + or ("C3" in atom["atom_name"]) + or (atom["residue_name"] == "GLY" and atom["atom_name"] == "CA") + ): + res_obj = Residue( + atom_num=atom["atom_num"], + coor=np.array([atom["x"], atom["y"], atom["z"]]), + res=atom["residue_name"], + chainid=atom["chain_id"], + resnum=atom["residue_seq_num"], + residue_str=f"{atom['residue_name']:3} {atom['chain_id']:3} {atom['residue_seq_num']:4}", + ) + cb_residues.append(res_obj) + + # Non-CA/C1' atoms in standard residues -> token 0 + # Nucleic acids and non-CA atoms in PTM residues to tokens (as 0), whether labeled as "HETATM" (af3) or as "ATOM" (boltz1) + if ( + (atom["atom_name"] != "CA") + and ("C1" not in atom["atom_name"]) + and (atom["residue_name"] not in RESIDUE_SET) + ): + token_mask.append(0) + + # Convert structure information to numpy arrays + numres = len(residues) + coordinates = np.array([r.coor for r in cb_residues]) + chains = np.array(chains_list) + _, uniq_chain_idx = np.unique(chains, return_index=True) + unique_chains = chains[np.sort(uniq_chain_idx)] + token_array = np.array(token_mask) + residue_types = np.array([r.res for r in residues]) + + chain_dict = classify_chains(chains, residue_types) + chain_pair_type = init_chainpairdict_zeros(unique_chains, "0") + for c1 in unique_chains: + for c2 in unique_chains: + if c1 == c2: + continue + if chain_dict[c1] == "nucleic_acid" or chain_dict[c2] == "nucleic_acid": + chain_pair_type[c1][c2] = "nucleic_acid" + else: + chain_pair_type[c1][c2] = "protein" + + # Distance matrix + if len(coordinates) > 0: + diff = coordinates[:, np.newaxis, :] - coordinates[np.newaxis, :, :] + distances = np.sqrt((diff**2).sum(axis=2)) + else: + distances = np.zeros((0, 0), dtype=float) + + return StructureData( + residues=residues, + cb_residues=cb_residues, + chains=chains, + unique_chains=unique_chains, + token_mask=token_array, + residue_types=residue_types, + coordinates=coordinates, + distances=distances, + chain_pair_type=chain_pair_type, + numres=numres, + ) + + +def load_obj_from_file(file_path: Path): + """Load an object from a file (numpy .npy/.npz/.pkl or JSON). + + Args: + file_path: Path to the file. + + Returns: + The loaded object (numpy array or dictionary). + """ + if not file_path.exists(): + raise FileNotFoundError(f"File not found: {file_path}") + + if file_path.suffix in {".npy", ".npz"}: + return np.load(file_path) + elif file_path.suffix == ".pkl": + return np.load(file_path, allow_pickle=True) + elif file_path.suffix == ".json": + with file_path.open() as f: + return json.load(f) + else: + raise ValueError(f"Unsupported file format: {file_path.suffix}") + + +def load_pae_data( + pae_path: Path, structure_data: StructureData, model_type: InputModelType +) -> PAEData: + """Load PAE, pLDDT, and other scores from various file formats. + + In addition to `pae_path` passed by the user, we also try to load score + files based on inferred model types. + + | Model type | File type | Filename pattern | + |-----------:|:----------|:------------------------------------------| + | AF3 server | Structure | fold_[name]_model_0.cif | + | | PAE | fold_[name]_full_data_0.json | + | | ipTM | fold_[name]_summary_confidences_0.json | + | AF3 local | Structure | model1.cif | + | | PAE | confidences.json | + | | ipTM | summary_confidences.json | + | Boltz | Structure | [name]_model_0.cif | + | | PAE | pae_[name]_model_0.npz | + | | ipTM | confidence_[name]_model_0.json | + | | plDDT | plddt_[name]_model_0.npz | + | AF2 | Structure | *.pdb | + | | PAE | *.json | + | Chai-1 | Structure | pred.model_idx_0.cif | + | | PAE | pae.model_idx_0.npy | + | | plDDT | plddt.model_idx_0.npy | + | | ipTM | scores.model_idx_0.npz | + + NOTE: support for Chai-1 models require generating PAE and plDDT files separately. + plDDT needs to be extracted from mmCIF files, or dumped after chai_lab.chai1.run_inference. + pae needs to be dumped from chai_lab.chai1.run_inference into (N, N) npy files. + ptm, iptm, per_chain_pair_iptm are in the scores npz files. + + Args: + pae_path: Path to the PAE file. + structure_data: Parsed structure data (needed for mapping atoms/residues). + model_type: Type of model ('af2', 'af3', 'boltz1'). + + Returns: + ------- + A PAEData object containing the loaded scores. + """ + if not pae_path.exists(): + raise FileNotFoundError(f"PAE file not found: {pae_path}") + + unique_chains = structure_data.unique_chains + numres = structure_data.numres + token_array = structure_data.token_mask + mask_bool = token_array.astype(bool) + + # Initialize scores to be loaded + pae_matrix = np.zeros((numres, numres)) + plddt = np.zeros(numres) + cb_plddt = np.zeros(numres) + iptm_dict = init_chainpairdict_zeros(unique_chains, 0.0) + iptm_val = -1.0 + ptm_val = -1.0 + + if model_type is InputModelType.AF2: + # Load all scores from input PAE file + data = load_obj_from_file(pae_path) + + iptm_val = float(data.get("iptm", -1.0)) + ptm_val = float(data.get("ptm", -1.0)) + + if "plddt" in data: + plddt = np.array(data["plddt"]) + cb_plddt = np.array(data["plddt"]) # for pDockQ + else: + logger.warning( + f"pLDDT scores not found in {model_type.name} PAE file: {pae_path}" + ) + + if "pae" in data: + pae_matrix = np.array(data["pae"]) + elif "predicted_aligned_error" in data: + pae_matrix = np.array(data["predicted_aligned_error"]) + else: + logger.warning( + f"PAE matrix not found in {model_type.name} PAE file: {pae_path}" + ) + + elif model_type is InputModelType.Boltz1 or model_type is InputModelType.Boltz2: + # Load pLDDT if file exists + plddt_path = pae_path.with_name(pae_path.name.replace("pae_", "plddt_", 1)) + if plddt_path.exists(): + logger.debug(f"Loading {model_type.name} pLDDT from file: {plddt_path}") + data_plddt = load_obj_from_file(plddt_path) + # Boltz plddt is 0-1, convert to 0-100 + plddt_boltz = np.array(100.0 * data_plddt["plddt"]) + + # Filter by token mask + plddt = plddt_boltz[np.ix_(mask_bool)] + cb_plddt = plddt_boltz[np.ix_(mask_bool)] + else: + logger.warning(f"{model_type.name} pLDDT file not found: {plddt_path}") + ntokens = np.sum(token_array) + plddt = np.zeros(ntokens) + cb_plddt = np.zeros(ntokens) + + # Load PAE matrix + data_pae = load_obj_from_file(pae_path) + pae_full = np.array(data_pae["pae"]) + pae_matrix = pae_full[np.ix_(mask_bool, mask_bool)] + + # Load ipTM scores if summary file exists + summary_path = pae_path.with_name( + pae_path.name.replace("pae", "confidence") + ).with_suffix(".json") + if summary_path.exists(): + logger.debug( + f"Loading {model_type.name} confidence summary from file: {summary_path}" + ) + data_summary = load_obj_from_file(summary_path) + if "pair_chains_iptm" in data_summary: + boltz_iptm = data_summary["pair_chains_iptm"] + # Map indices to chains + for i, c1 in enumerate(unique_chains): + for j, c2 in enumerate(unique_chains): + if c1 == c2: + continue + # Keys in json are strings of indices + iptm_dict[c1][c2] = boltz_iptm[str(i)][str(j)] + else: + logger.warning( + f"{model_type.name} confidence summary file not found: {summary_path}" + ) + + elif model_type is InputModelType.AF3: + data = load_obj_from_file(pae_path) + + atom_plddts = np.array(data["atom_plddts"]) + + # Derive atom indices from structure data + # Cbeta plDDTs are needed for pDockQ + ca_indices = [r.atom_num - 1 for r in structure_data.residues] + cb_indices = [r.atom_num - 1 for r in structure_data.cb_residues] + + plddt = atom_plddts[ca_indices] + cb_plddt = atom_plddts[cb_indices] + + # Get pairwise residue PAE matrix by identifying one token per protein residue. + # Modified residues have separate tokens for each atom, so need to pull out Calpha atom as token + if "pae" in data: + pae_full = np.array(data["pae"]) + pae_matrix = pae_full[np.ix_(mask_bool, mask_bool)] + else: + raise ValueError( + f"PAE matrix not found in {model_type.name} PAE file: {pae_path}" + ) + + # Get iptm matrix from AF3 summary_confidences file + summary_path = None + pae_filename = pae_path.name + if "confidences" in pae_filename: # AF3 local + summary_path = pae_path.with_name( + pae_filename.replace("confidences", "summary_confidences") + ) + elif "full_data" in pae_filename: # AF3 server + summary_path = pae_path.with_name( + pae_filename.replace("full_data", "summary_confidences") + ) + + if summary_path and summary_path.exists(): + logger.debug( + f"Loading {model_type.name} summary confidences from file: {summary_path}" + ) + data_summary = load_obj_from_file(summary_path) + if "chain_pair_iptm" in data_summary: + af3_iptm = data_summary["chain_pair_iptm"] + for i, c1 in enumerate(unique_chains): + for j, c2 in enumerate(unique_chains): + if c1 == c2: + continue + iptm_dict[c1][c2] = af3_iptm[i][j] + else: + logger.warning( + f"{model_type.name} summary confidences file missing key 'chain_pair_iptm': {summary_path}" + ) + elif summary_path: + logger.warning( + f"{model_type.name} summary confidences file not found: {summary_path}" + ) + else: + logger.warning( + f"Could not determine {model_type.name} summary confidences file path from PAE file: {pae_path}" + ) + + elif model_type is InputModelType.Chai1: + # Load pLDDT if file exists + plddt_path = pae_path.with_name(pae_path.name.replace("pae.", "plddt.", 1)) + if plddt_path.exists(): + logger.debug(f"Loading {model_type.name} pLDDT from file: {plddt_path}") + data_plddt = load_obj_from_file(plddt_path) + # Chai-1 plddt is 0-1, convert to 0-100 + plddt_chai1 = np.array(100.0 * data_plddt) + + # Filter by token mask + plddt = plddt_chai1[np.ix_(mask_bool)] + cb_plddt = plddt_chai1[np.ix_(mask_bool)] + else: + logger.warning(f"{model_type.name} pLDDT file not found: {plddt_path}") + ntokens = np.sum(token_array) + plddt = np.zeros(ntokens) + cb_plddt = np.zeros(ntokens) + + # Load PAE matrix + pae_full = load_obj_from_file(pae_path) + pae_matrix = pae_full[np.ix_(mask_bool, mask_bool)] + + # Load ipTM scores if summary file exists + summary_path = pae_path.with_name( + pae_path.name.replace("pae.", "scores.", 1) + ).with_suffix(".npz") + if summary_path.exists(): + logger.debug( + f"Loading {model_type.name} confidence summary from file: {summary_path}" + ) + data_summary = load_obj_from_file(summary_path) + ptm_val = float(data_summary.get("ptm", -1.0)) + iptm_val = float(data_summary.get("iptm", -1.0)) + + if "per_chain_pair_iptm" in data_summary: # (1, N_chains, N_chains) + boltz_iptm = data_summary["per_chain_pair_iptm"][0] + # Map indices to chains + for i, c1 in enumerate(unique_chains): + for j, c2 in enumerate(unique_chains): + if c1 == c2: + continue + # Keys in json are strings of indices + iptm_dict[c1][c2] = boltz_iptm[i][j] + else: + logger.warning( + f"{model_type.name} confidence summary file not found: {summary_path}" + ) + + else: + raise NotImplementedError(f"Unsupported model type: {model_type}") + + return PAEData( + pae_matrix=pae_matrix, + plddt=plddt, + cb_plddt=cb_plddt, + iptm_dict=iptm_dict, + ptm=ptm_val, + iptm=iptm_val, + ) + + +def calculate_pdockq_scores( + chains: np.ndarray, + chain_pairs: list[tuple[list[str], list[str]]], + distances: np.ndarray, + pae_matrix: np.ndarray, + cb_plddt: np.ndarray, + pdockq_dist_cutoff: float = 8.0, +): + """Calculate pDockQ and pDockQ2 scores for specified chain pairs.""" + pDockQ: dict[str, dict[str, float]] = {} + pDockQ2: dict[str, dict[str, float]] = {} + + for group1, group2 in chain_pairs: + g1 = chain_group_name(group1) + g2 = chain_group_name(group2) + + # Initialize nested dict if needed + if g1 not in pDockQ: + pDockQ[g1] = {} + pDockQ2[g1] = {} + + # Get indices for chain groups + g1_indices = get_chain_group_indices(chains, group1) + g2_indices = get_chain_group_indices(chains, group2) + + if len(g1_indices) == 0 or len(g2_indices) == 0: + pDockQ[g1][g2] = 0.0 + pDockQ2[g1][g2] = 0.0 + continue + + # Submatrix of distances + dists_sub = distances[np.ix_(g1_indices, g2_indices)] + valid_mask = dists_sub <= pdockq_dist_cutoff + npairs = np.sum(valid_mask) + + if npairs > 0: + # Identify interface residues on g1 and g2 + # Any column in valid_mask with at least one True + g1_interface_mask = valid_mask.any(axis=1) + g1_interface_indices = g1_indices[g1_interface_mask] + g2_interface_mask = valid_mask.any(axis=0) + g2_interface_indices = g2_indices[g2_interface_mask] + + mean_plddt = cb_plddt[ + np.hstack([g1_interface_indices, g2_interface_indices]) + ].mean() + x = mean_plddt * np.log10(npairs) + pDockQ[g1][g2] = 0.724 / (1 + np.exp(-0.052 * (x - 152.611))) + 0.018 + + # Also find sub-matrix for pDockQ2 calculation + pae_sub = pae_matrix[np.ix_(g1_indices, g2_indices)] + pae_valid = pae_sub[valid_mask] + pae_ptm_sum = ptm_func_vec(pae_valid, 10.0).sum() + + mean_ptm = pae_ptm_sum / npairs + x = mean_plddt * mean_ptm + pDockQ2[g1][g2] = 1.31 / (1 + math.exp(-0.075 * (x - 84.733))) + 0.005 + else: + pDockQ[g1][g2] = 0.0 + pDockQ2[g1][g2] = 0.0 + + return pDockQ, pDockQ2 + + +def calculate_lis( + chains: np.ndarray, + chain_pairs: list[tuple[list[str], list[str]]], + pae_matrix: np.ndarray, +): + """Calculate LIS scores for specified chain pairs.""" + LIS: dict[str, dict[str, float]] = {} + + for group1, group2 in chain_pairs: + g1 = chain_group_name(group1) + g2 = chain_group_name(group2) + + # Initialize nested dict if needed + if g1 not in LIS: + LIS[g1] = {} + + g1_indices = get_chain_group_indices(chains, group1) + g2_indices = get_chain_group_indices(chains, group2) + + if len(g1_indices) == 0 or len(g2_indices) == 0: + LIS[g1][g2] = 0.0 + continue + + pae_sub = pae_matrix[np.ix_(g1_indices, g2_indices)] + valid_pae = pae_sub[pae_sub <= LIS_PAE_CUTOFF] + if valid_pae.size > 0: + scores = (LIS_PAE_CUTOFF - valid_pae) / LIS_PAE_CUTOFF + LIS[g1][g2] = np.mean(scores) + else: + LIS[g1][g2] = 0.0 + + return LIS + + +def aggregate_byres_scores( + residues: list[Residue], + pae_cutoff: int | float, + dist_cutoff: int | float, + chain_pairs: list[tuple[list[str], list[str]]], + ipsae_d0res_byres: dict[str, dict[str, np.ndarray]], + ipsae_d0chn_byres: dict[str, dict[str, np.ndarray]], + ipsae_d0dom_byres: dict[str, dict[str, np.ndarray]], + iptm_d0chn_byres: dict[str, dict[str, np.ndarray]], + n0res_byres: dict[str, dict[str, np.ndarray]], + d0res_byres: dict[str, dict[str, np.ndarray]], + unique_residues_chain1: dict[str, dict[str, set]], + unique_residues_chain2: dict[str, dict[str, set]], + dist_unique_residues_chain1: dict[str, dict[str, set]], + dist_unique_residues_chain2: dict[str, dict[str, set]], + pae_data: PAEData, + pDockQ: dict[str, dict[str, float]], + pDockQ2: dict[str, dict[str, float]], + LIS: dict[str, dict[str, float]], + n0chn: dict[str, dict[str, int]], + n0dom: dict[str, dict[str, int]], + d0chn: dict[str, dict[str, float]], + d0dom: dict[str, dict[str, float]], + label: str, +) -> tuple[list[ChainPairScoreResults], list[str], dict[str, dict[str, float]]]: + """Aggregate per-residue scores into chain-pair-specific scores. + + Returns: + A tuple containing: + - List of ChainPairScoreResults objects with chain-pair scores. + - List of PyMOL script lines. + - Dictionary of metrics for each chain pair. + """ + # Store results in a structured way + results_metrics: dict[str, dict[str, float]] = {} + + chain_pair_scores: list[ChainPairScoreResults] = [] + + pymol_lines = [ + "# Chn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom nres1 nres2 dist1 dist2 Model\n" + ] + + # Helper to get max info + def get_max_info(values_array, c1, c2): + """Get max value and corresponding residue info from by-residue arrays.""" + vals = values_array[c1][c2] + if np.all(vals == 0): + return 0.0, "None", 0 + idx = np.argmax(vals) + return vals[idx], residues[idx].residue_str, idx + + # Build a map from group names to chain lists + group_to_chains: dict[str, list[str]] = {} + for group1, group2 in chain_pairs: + g1 = chain_group_name(group1) + g2 = chain_group_name(group2) + group_to_chains[g1] = group1 + group_to_chains[g2] = group2 + + # Identify all unique unordered pairs from chain_pairs + unique_pair_set: set[tuple[str, str]] = set() + for group1, group2 in chain_pairs: + g1 = chain_group_name(group1) + g2 = chain_group_name(group2) + if g1 != g2: + pair_key: tuple[str, str] = tuple(sorted((g1, g2))) + unique_pair_set.add(pair_key) + + # Helper to get max across both directions + def get_max_of_pair(arr, k1, k2): + v1, _, i1 = get_max_info(arr, k1, k2) + v2, _, i2 = get_max_info(arr, k2, k1) + if v1 >= v2: + return v1, i1, k1, k2 + return v2, i2, k2, k1 + + # Process each unique pair: output both asym directions + max together + for pair_key in sorted(unique_pair_set): + g_a, g_b = pair_key # Alphabetically sorted + + # Check if data exists for both directions + if g_a not in ipsae_d0res_byres or g_b not in ipsae_d0res_byres.get(g_a, {}): + continue + if g_b not in ipsae_d0res_byres or g_a not in ipsae_d0res_byres.get(g_b, {}): + continue + + # Process both asym directions: g_a -> g_b, then g_b -> g_a + for g1, g2 in [(g_a, g_b), (g_b, g_a)]: + group1 = group_to_chains[g1] + group2 = group_to_chains[g2] + + # Asym values + ipsae_res_val, _, ipsae_res_idx = get_max_info(ipsae_d0res_byres, g1, g2) + ipsae_chn_val, _, _ = get_max_info(ipsae_d0chn_byres, g1, g2) + ipsae_dom_val, _, _ = get_max_info(ipsae_d0dom_byres, g1, g2) + iptm_chn_val, _, _ = get_max_info(iptm_d0chn_byres, g1, g2) + + # Get n0res/d0res at max index + n0res_val = n0res_byres[g1][g2][ipsae_res_idx] + d0res_val = d0res_byres[g1][g2][ipsae_res_idx] + + # Counts + res1_cnt = len(unique_residues_chain1[g1][g2]) + res2_cnt = len(unique_residues_chain2[g1][g2]) + dist1_cnt = len(dist_unique_residues_chain1[g1][g2]) + dist2_cnt = len(dist_unique_residues_chain2[g1][g2]) + + # ipTM AF - for chain groups, try individual chains first + iptm_af = 0.0 + if len(group1) == 1 and len(group2) == 1: + # Individual chains - try to get from iptm_dict + single_c1, single_c2 = group1[0], group2[0] + if ( + single_c1 in pae_data.iptm_dict + and single_c2 in pae_data.iptm_dict.get(single_c1, {}) + ): + iptm_af = pae_data.iptm_dict[single_c1][single_c2] + if iptm_af == 0.0 and pae_data.iptm != -1.0: + iptm_af = pae_data.iptm # Fallback to global + + summary_result = ChainPairScoreResults( + Chn1=g1, + Chn2=g2, + PAE=pae_cutoff, + Dist=dist_cutoff, + Type="asym", + ipSAE=float(ipsae_res_val), + ipSAE_d0chn=float(ipsae_chn_val), + ipSAE_d0dom=float(ipsae_dom_val), + ipTM_af=float(iptm_af), + ipTM_d0chn=float(iptm_chn_val), + pDockQ=float(pDockQ[g1][g2]), + pDockQ2=float(pDockQ2[g1][g2]), + LIS=float(LIS[g1][g2]), + n0res=int(n0res_val), + n0chn=int(n0chn[g1][g2]), + n0dom=int(n0dom[g1][g2]), + d0res=float(d0res_val), + d0chn=float(d0chn[g1][g2]), + d0dom=float(d0dom[g1][g2]), + nres1=res1_cnt, + nres2=res2_cnt, + dist1=dist1_cnt, + dist2=dist2_cnt, + Model=label, + ) + chain_pair_scores.append(summary_result) + pymol_lines.append("# " + summary_result.to_formatted_line(end="\n")) + + # Store in results dict + results_metrics[f"{g1}_{g2}"] = { + "ipsae": float(ipsae_res_val), + "iptm": float(iptm_af), + "pdockq": float(pDockQ[g1][g2]), + "pdockq2": float(pDockQ2[g1][g2]), + "lis": float(LIS[g1][g2]), + } + + # PyMOL script generation - handle multi-chain groups + # Use '-' instead of '+' in alias names for compatibility + pymol_g1 = g1.replace("+", "-") + pymol_g2 = g2.replace("+", "-") + chain_pair_name = f"color_{pymol_g1}_{pymol_g2}" + + # Ranges + r1_ranges = contiguous_ranges(unique_residues_chain1[g1][g2]) + r2_ranges = contiguous_ranges(unique_residues_chain2[g1][g2]) + + # Build color commands for each chain in the groups + color_cmds = ["color gray80, all"] + for chain_id in group1: + color = CHAIN_COLOR.get(chain_id, "magenta") + if r1_ranges: + color_cmds.append( + f"color {color}, chain {chain_id} and resi {r1_ranges}" + ) + for chain_id in group2: + color = CHAIN_COLOR.get(chain_id, "marine") + if r2_ranges: + color_cmds.append( + f"color {color}, chain {chain_id} and resi {r2_ranges}" + ) + + pymol_lines.append(f"alias {chain_pair_name}, {'; '.join(color_cmds)}\n\n") + + # Now add the max row for this unique pair + # Original code uses larger chain first (c1 > c2), then outputs (c2, c1) + # We already have g_a < g_b alphabetically sorted + # So to match: use g_b (larger) as g1, g_a (smaller) as g2 + g1, g2 = g_b, g_a + + # Calculate max values + ipsae_res_max, idx_res, mk1_res, mk2_res = get_max_of_pair( + ipsae_d0res_byres, g1, g2 + ) + ipsae_chn_max, _, _, _ = get_max_of_pair(ipsae_d0chn_byres, g1, g2) + ipsae_dom_max, _, _, _ = get_max_of_pair(ipsae_d0dom_byres, g1, g2) + iptm_chn_max, _, _, _ = get_max_of_pair(iptm_d0chn_byres, g1, g2) + + # n0/d0 for max + n0res_max = n0res_byres[mk1_res][mk2_res][idx_res] + d0res_max = d0res_byres[mk1_res][mk2_res][idx_res] + + # n0dom/d0dom for max + v1_dom, _, _ = get_max_info(ipsae_d0dom_byres, g1, g2) + v2_dom, _, _ = get_max_info(ipsae_d0dom_byres, g2, g1) + if v1_dom >= v2_dom: + n0dom_max = n0dom[g1][g2] + d0dom_max = d0dom[g1][g2] + else: + n0dom_max = n0dom[g2][g1] + d0dom_max = d0dom[g2][g1] + + # iptm af max - for individual chains, use iptm_dict; for groups, use global + iptm_af_1 = pae_data.iptm_dict.get(g1, {}).get(g2, 0.0) + iptm_af_2 = pae_data.iptm_dict.get(g2, {}).get(g1, 0.0) + if iptm_af_1 == 0 and pae_data.iptm != -1.0: + iptm_af_1 = pae_data.iptm + if iptm_af_2 == 0 and pae_data.iptm != -1.0: + iptm_af_2 = pae_data.iptm + iptm_af_max = max(iptm_af_1, iptm_af_2) + + pdockq2_max = max(pDockQ2[g1][g2], pDockQ2[g2][g1]) + lis_avg = (LIS[g1][g2] + LIS[g2][g1]) / 2.0 + + # Residue counts (max of cross pairs) + res1_max = max( + len(unique_residues_chain2[g1][g2]), len(unique_residues_chain1[g2][g1]) + ) + res2_max = max( + len(unique_residues_chain1[g1][g2]), len(unique_residues_chain2[g2][g1]) + ) + dist1_max = max( + len(dist_unique_residues_chain2[g1][g2]), + len(dist_unique_residues_chain1[g2][g1]), + ) + dist2_max = max( + len(dist_unique_residues_chain1[g1][g2]), + len(dist_unique_residues_chain2[g2][g1]), + ) + + # Output with swapped chain names (Chn1=g2, Chn2=g1) to match original + summary_result = ChainPairScoreResults( + Chn1=g2, + Chn2=g1, + PAE=pae_cutoff, + Dist=dist_cutoff, + Type="max", + ipSAE=float(ipsae_res_max), + ipSAE_d0chn=float(ipsae_chn_max), + ipSAE_d0dom=float(ipsae_dom_max), + ipTM_af=float(iptm_af_max), + ipTM_d0chn=float(iptm_chn_max), + pDockQ=float(pDockQ[g1][g2]), + pDockQ2=float(pdockq2_max), + LIS=float(lis_avg), + n0res=int(n0res_max), + n0chn=int(n0chn[g1][g2]), + n0dom=int(n0dom_max), + d0res=float(d0res_max), + d0chn=float(d0chn[g1][g2]), + d0dom=float(d0dom_max), + nres1=res1_max, + nres2=res2_max, + dist1=dist1_max, + dist2=dist2_max, + Model=label, + ) + chain_pair_scores.append(summary_result) + pymol_lines.append("# " + summary_result.to_formatted_line(end="\n") + "\n") + + return chain_pair_scores, pymol_lines, results_metrics + + +def calculate_scores( + structure: StructureData, + pae_data: PAEData, + pae_cutoff: float = 10.0, + dist_cutoff: float = 10.0, + label: str = "model", + chain_groups: list[tuple[list[str], list[str]]] | None = None, +) -> ScoreResults: + """Calculate chain-pair-specific ipSAE, ipTM, pDockQ, pDockQ2, and LIS scores. + + This is the main calculation engine. It iterates over all chain pairs and computes: + - ipSAE: Inter-protein Predicted Aligned Error score. + - ipTM: Inter-protein Template Modeling score. + - pDockQ: Predicted DockQ score (Bryant et al.). + - pDockQ2: Improved pDockQ score (Zhu et al.). + - LIS: Local Interaction Score (Kim et al.). + + Nomenclature: + - iptm_d0chn: calculate iptm from PAEs with no PAE cutoff + d0 = numres in chain pair = len(chain1) + len(chain2) + - ipsae_d0chn: calculate ipsae from PAEs with PAE cutoff + d0 = numres in chain pair = len(chain1) + len(chain2) + - ipsae_d0dom: calculate ipsae from PAEs with PAE cutoff + d0 from number of residues in chain1 and chain2 that have interchain PAEB is different from B->A) + - ipsae_d0res_max: maximum of A->B and B->A value + - ipsae_d0res_asymres: identify of residue that provides each asym maximum + - ipsae_d0res_maxres: identify of residue that provides each maximum over both chains + + - n0num: number of residues in whole complex provided by AF2 model + - n0chn: number of residues in chain pair = len(chain1) + len(chain2) + - n0dom: number of residues in chain pair that have good PAE values ( str: + for c1 in group1: + for c2 in group2: + if ( + c1 in structure.chain_pair_type + and c2 in structure.chain_pair_type.get(c1, {}) + ): + if structure.chain_pair_type[c1][c2] == "nucleic_acid": + return "nucleic_acid" + return "protein" + + # First pass: d0chn + # Calculate ipTM/ipSAE with and without PAE cutoff + for group1, group2 in chain_pairs: + g1 = chain_group_name(group1) + g2 = chain_group_name(group2) + + g1_indices = get_chain_group_indices(chains, group1) + g2_indices = get_chain_group_indices(chains, group2) + + if len(g1_indices) == 0 or len(g2_indices) == 0: + continue + + pair_type = get_pair_type(group1, group2) + + n0chn[g1][g2] = len(g1_indices) + len(g2_indices) # Total #res in group1+2 + d0chn[g1][g2] = calc_d0(n0chn[g1][g2], pair_type) + + # Precompute PTM matrix for this d0 + ptm_matrix_d0chn = ptm_func_vec( + pae_matrix[np.ix_(g1_indices, g2_indices)], d0chn[g1][g2] + ) + + # ipTM uses all of group 2, ipSAE uses PAE cutoff + iptm_d0chn_byres[g1][g2][g1_indices] = ptm_matrix_d0chn.mean(axis=1) + + valid_pairs_mask = pae_matrix[np.ix_(g1_indices, g2_indices)] < pae_cutoff + ipsae_d0chn_byres[g1][g2][g1_indices] = np.ma.masked_where( + ~valid_pairs_mask, ptm_matrix_d0chn + ).mean(axis=1) + + # n0res and d0res by residue + n0res_byres[g1][g2][g1_indices] = valid_pairs_mask.sum(axis=1) + d0res_byres[g1][g2][g1_indices] = calc_d0_array( + n0res_byres[g1][g2][g1_indices], pair_type + ) + + # Track unique residues contributing to the ipSAE for g1, g2 + g1_contrib_residues = set( + residues[g1_indices[i]].resnum + for i in np.where(valid_pairs_mask.any(axis=1))[0] + ) + unique_residues_chain1[g1][g2].update(g1_contrib_residues) + + g2_contrib_residues = set( + residues[g2_indices[j]].resnum + for j in np.where(valid_pairs_mask.any(axis=0))[0] + ) + unique_residues_chain2[g1][g2].update(g2_contrib_residues) + + # Track unique residues contributing to ipTM in interface + valid_dist_mask = (valid_pairs_mask) & ( + distances[np.ix_(g1_indices, g2_indices)] < dist_cutoff + ) + g1_dist_contrib_residues = set( + residues[g1_indices[i]].resnum + for i in np.where(valid_dist_mask.any(axis=1))[0] + ) + dist_unique_residues_chain1[g1][g2].update(g1_dist_contrib_residues) + + g2_dist_contrib_residues = set( + residues[g2_indices[j]].resnum + for j in np.where(valid_dist_mask.any(axis=0))[0] + ) + dist_unique_residues_chain2[g1][g2].update(g2_dist_contrib_residues) + + # Second pass: d0dom and d0res + by_res_lines: list[PerResScoreResults] = [] + for group1, group2 in chain_pairs: + g1 = chain_group_name(group1) + g2 = chain_group_name(group2) + + g1_indices = get_chain_group_indices(chains, group1) + g2_indices = get_chain_group_indices(chains, group2) + + if len(g1_indices) == 0 or len(g2_indices) == 0: + continue + + pair_type = get_pair_type(group1, group2) + + n0dom[g1][g2] = len(unique_residues_chain1[g1][g2]) + len( + unique_residues_chain2[g1][g2] + ) + d0dom[g1][g2] = calc_d0(n0dom[g1][g2], pair_type) + + valid_pairs_mask = pae_matrix[np.ix_(g1_indices, g2_indices)] < pae_cutoff + ptm_matrix_d0dom = ptm_func_vec( + pae_matrix[np.ix_(g1_indices, g2_indices)], d0dom[g1][g2] + ) + ipsae_d0dom_byres[g1][g2][g1_indices] = np.ma.masked_where( + ~valid_pairs_mask, ptm_matrix_d0dom + ).mean(axis=1) + + ptm_matrix_d0res = ptm_func_vec( + pae_matrix[np.ix_(g1_indices, g2_indices)], + d0res_byres[g1][g2][g1_indices][:, np.newaxis], + ) + ipsae_d0res_byres[g1][g2][g1_indices] = np.ma.masked_where( + ~valid_pairs_mask, ptm_matrix_d0res + ).mean(axis=1) + + # Output line generation + for i in g1_indices: + by_res_lines.append( + PerResScoreResults( + i=int(i + 1), + AlignChn=str(residues[i].chainid), + ScoredChn=str(g2), + AlignResNum=residues[i].resnum, + AlignResType=residues[i].res, + AlignRespLDDT=float(plddt[i]), + n0chn=int(n0chn[g1][g2]), + n0dom=int(n0dom[g1][g2]), + n0res=int(n0res_byres[g1][g2][i]), + d0chn=d0chn[g1][g2], + d0dom=d0dom[g1][g2], + d0res=float(d0res_byres[g1][g2][i]), + pTM_pae=float(iptm_d0chn_byres[g1][g2][i]), + pSAE_d0chn=float(ipsae_d0chn_byres[g1][g2][i]), + pSAE_d0dom=float(ipsae_d0dom_byres[g1][g2][i]), + pSAE=float(ipsae_d0res_byres[g1][g2][i]), + ) + ) + + # Aggregate results (Asym and Max) + # We need to store these to generate the summary table + + # Store results in a structured way + chain_pair_scores, pymol_lines, results_metrics = aggregate_byres_scores( + residues, + pae_cutoff, + dist_cutoff, + chain_pairs, + ipsae_d0res_byres, + ipsae_d0chn_byres, + ipsae_d0dom_byres, + iptm_d0chn_byres, + n0res_byres, + d0res_byres, + unique_residues_chain1, + unique_residues_chain2, + dist_unique_residues_chain1, + dist_unique_residues_chain2, + pae_data, + pDockQ, + pDockQ2, + LIS, + n0chn, + n0dom, + d0chn, + d0dom, + label, + ) + + return ScoreResults( + ipsae_scores=ipsae_d0res_byres, + iptm_scores=iptm_d0chn_byres, + pdockq_scores=pDockQ, + pdockq2_scores=pDockQ2, + lis_scores=LIS, + metrics=results_metrics, + by_res_scores=by_res_lines, + chain_pair_scores=chain_pair_scores, + pymol_script=pymol_lines, + ) + + +def write_outputs(results: ScoreResults, output_prefix: str | Path) -> None: + """Write the calculated results to output files. + + Creates three files: + - {output_prefix}.txt: Summary table of scores. + - {output_prefix}_byres.txt: Detailed per-residue scores. + - {output_prefix}.pml: PyMOL script for visualization. + + Args: + results: The ScoreResults object containing the data to write. + output_prefix: The prefix for the output filenames (including path). + """ + # Append to file if it exists, since we may be processing multiple models + # or comparing different input parameters + chain_pair_scores_file = Path(f"{output_prefix}.txt") + if chain_pair_scores_file.exists(): + existing_chain_pair_lines = set( + chain_pair_scores_file.read_text().strip().splitlines() + ) + else: + existing_chain_pair_lines = set() + chain_pair_scores_file.write_text("\n" + ChainPairScoreResults.header_line()) + with chain_pair_scores_file.open("a") as f: + for summary in results.chain_pair_scores: + line_str = summary.to_formatted_line() + if line_str not in existing_chain_pair_lines: + f.write(f"{line_str}\n") + # Add blank line after max rows to separate chain pair groups + if summary.Type == "max": + f.write("\n") + + # For per-residue scores and PyMOL scripts, overwrite each time + with Path(f"{output_prefix}_byres.txt").open("w") as f: + f.write(PerResScoreResults.header_line()) + f.writelines( + res_line.to_formatted_line(end="\n") for res_line in results.by_res_scores + ) + + with Path(f"{output_prefix}.pml").open("w") as f: + f.writelines(results.pymol_script) + + +@dataclass +class CliArgs: + """Parsed command line arguments.""" + + pae_file: Path + structure_file: Path + pae_cutoff: float + dist_cutoff: float + model_type: InputModelType + output_dir: Path | None + chain_groups: str | None + + +def parse_cli_args() -> CliArgs: + """Parse command line arguments. + + Returns: + A CliArgs object with the parsed arguments. + """ + # Parse arguments + parser = argparse.ArgumentParser( + description="Calculate ipSAE, pDockQ, pDockQ2, and LIS scores for protein structure models." + ) + parser.add_argument("pae_file", help="Path to PAE file (json, npz, pkl)") + parser.add_argument("structure_file", help="Path to structure file (pdb, cif)") + parser.add_argument("pae_cutoff", type=float, help="PAE cutoff") + parser.add_argument("dist_cutoff", type=float, help="Distance cutoff") + parser.add_argument( + "-o", + "--output-dir", + help="Directory to save outputs. Prints results to stdout if not passed.", + ) + parser.add_argument( + "-t", + "--model-type", + help="Model type: af2, af3, boltz1, boltz2, chai-1 (auto-detected if not provided).", + default="unknown", + ) + parser.add_argument( + "-g", + "--chain-groups", + help=( + "Calculate scores between specified chain groups instead of all pairs. " + "Format: 'group1/group2,group1/group3,...' where groups can contain " + "multiple chains joined with '+'. Use '...' to include all default " + "individual chain permutations. Example: 'A/H+L,...' calculates " + "scores between chain A and chains H+L, plus all individual chain pairs." + ), + default=None, + ) + + input_args = parser.parse_args() + + # Normalize paths and prepare typed args + pae_path = Path(input_args.pae_file).expanduser().resolve() + if not pae_path.exists(): + raise FileNotFoundError(f"PAE file not found: {pae_path}") + struct_path = Path(input_args.structure_file).expanduser().resolve() + if not struct_path.exists(): + raise FileNotFoundError(f"Structure file not found: {struct_path}") + out_dir = ( + Path(input_args.output_dir).expanduser().resolve() + if input_args.output_dir is not None + else None + ) + + # Guess model type from file extensions + if input_args.model_type != "unknown": + model_type = InputModelType.from_string(input_args.model_type) + else: + model_type = guess_model_type(pae_path, struct_path) + + return CliArgs( + pae_file=pae_path, + structure_file=struct_path, + pae_cutoff=input_args.pae_cutoff, + dist_cutoff=input_args.dist_cutoff, + model_type=model_type, + output_dir=out_dir, + chain_groups=input_args.chain_groups, + ) + + +def guess_model_type(pae_file: Path, structure_file: Path) -> InputModelType: + """Guess the model type based on file extensions. + + Args: + pae_file: Path to the PAE file. + structure_file: Path to the structure file. + + Returns: + The guessed model type as an InputModelType enum. + + Raises: + ValueError: If the model type cannot be determined. + """ + if structure_file.suffix == ".pdb": + return InputModelType.AF2 + elif structure_file.suffix == ".cif": + if pae_file.suffix == ".json": + return InputModelType.AF3 + elif pae_file.suffix == ".npz": + return InputModelType.Boltz1 # boltz2 is the same\ + elif pae_file.suffix == ".npy": + return InputModelType.Chai1 + + raise ValueError( + f"Could not determine model type from inputs: {pae_file}, {structure_file}" + ) + + +def ipsae( + pae_file: Path, + structure_file: Path, + pae_cutoff: float, + dist_cutoff: float, + model_type: str | None = None, + chain_groups: str | None = None, +) -> ScoreResults: + """Calculate ipSAE, pDockQ, pDockQ2, and LIS scores for protein structure models. + + Args: + pae_file: Path to the PAE file (json, npz, pkl). + structure_file: Path to the structure file (pdb, cif). + pae_cutoff: Cutoff for PAE to consider a residue pair "good". + dist_cutoff: Distance cutoff for contact definition. + model_type: Type of the model. If None, auto-detects based on file extensions. + chain_groups: Optional string to parse chain groups from. If provided, + this takes precedence over chain_groups. Use "..." to include all + default individual chain permutations. Default is None, which behaves + the same as passing "...". + + Returns: + A ScoreResults object containing all calculated scores and output strings. + The main attributes are chain_pair_scores, by_res_scores, and pymol_script. + """ + # Validate model type + if model_type is None: + model_type_enum = guess_model_type(pae_file, structure_file) + else: + model_type_enum = InputModelType.from_string(model_type) + + # Load data + structure_data = load_structure(structure_file) + pae_data = load_pae_data(pae_file, structure_data, model_type_enum) + + # Parse chain groups if string is provided + if chain_groups is None: + chain_groups = "..." + parsed_chain_groups = parse_chain_groups(chain_groups, structure_data.unique_chains) + logger.debug(f"Parsed chain groups: {parsed_chain_groups}") + + # Calculate scores and dump to files + pdb_stem = structure_file.stem + results = calculate_scores( + structure_data, pae_data, pae_cutoff, dist_cutoff, pdb_stem, parsed_chain_groups + ) + return results + + +def main(): + """Entry point for the script. + + Parses command line arguments, loads data, calculates scores, and writes outputs. + """ + args = parse_cli_args() + logger.debug(f"Parsed CLI args: {args}") + logger.info(f"Detected model type: {args.model_type}") + if args.chain_groups: + logger.info(f"Chain groups: {args.chain_groups}") + scores = ipsae( + pae_file=args.pae_file, + structure_file=args.structure_file, + pae_cutoff=args.pae_cutoff, + dist_cutoff=args.dist_cutoff, + model_type=args.model_type.value, + chain_groups=args.chain_groups, + ) + + if args.output_dir is not None: + args.output_dir.mkdir(parents=True, exist_ok=True) + + pae_str = str(int(args.pae_cutoff)).zfill(2) + dist_str = str(int(args.dist_cutoff)).zfill(2) + pdb_stem = args.structure_file.stem + output_prefix = args.output_dir / f"{pdb_stem}_{pae_str}_{dist_str}" + write_outputs(scores, output_prefix) + logger.info( + f"Success! Outputs written to {output_prefix}{{.txt,_byres.txt,.pml}}" + ) + else: + # Print summary to stdout + print("#" * 90 + "\n# Per-residue scores\n" + "#" * 90) + print(PerResScoreResults.header_line()) + print("\n".join(x.to_formatted_line() for x in scores.by_res_scores)) + + print("\n\n" + "#" * 90 + "\n# Summary\n" + "#" * 90) + print("\n" + ChainPairScoreResults.header_line(), end="") + for summary in scores.chain_pair_scores: + line_end = "\n" if summary.Type == "max" else "" + print(summary.to_formatted_line(end="\n"), end=line_end) + + print("\n\n" + "#" * 90 + "\n# PyMOL script\n" + "#" * 90) + print("".join(scores.pymol_script)) + + +if __name__ == "__main__": + main() diff --git a/tests/__init__.py b/tests/__init__.py new file mode 100644 index 0000000..70b3b31 --- /dev/null +++ b/tests/__init__.py @@ -0,0 +1 @@ +"""Tests for ipsae package.""" diff --git a/tests/test_chain_groups.py b/tests/test_chain_groups.py new file mode 100644 index 0000000..c4fdac6 --- /dev/null +++ b/tests/test_chain_groups.py @@ -0,0 +1,286 @@ +"""Tests for chain group parsing and scoring functionality.""" + +from pathlib import Path + +import numpy as np +import pytest + +from ipsae.ipsae import ( + chain_group_name, + get_chain_group_indices, + ipsae, + parse_chain_groups, +) + +# Path to example files +EXAMPLE_DIR = Path(__file__).parent.parent / "Example" + + +class TestParseChainGroups: + """Tests for parse_chain_groups function.""" + + def test_single_pair_single_chains(self): + """Test parsing a single pair of single chains (includes both directions).""" + result = parse_chain_groups("A/B") + # Both directions are generated: A->B and B->A + assert len(result) == 2 + assert (["A"], ["B"]) in result + assert (["B"], ["A"]) in result + + def test_single_pair_multi_chain_group(self): + """Test parsing a pair where one group has multiple chains.""" + result = parse_chain_groups("A/H+L") + # Both directions are generated + assert len(result) == 2 + assert (["A"], ["H", "L"]) in result + assert (["H", "L"], ["A"]) in result + + def test_multiple_pairs(self): + """Test parsing multiple pairs (each generates both directions).""" + result = parse_chain_groups("A/H+L,A/H,A/L") + # 3 pairs x 2 directions = 6 total + assert len(result) == 6 + assert (["A"], ["H", "L"]) in result + assert (["H", "L"], ["A"]) in result + assert (["A"], ["H"]) in result + assert (["H"], ["A"]) in result + assert (["A"], ["L"]) in result + assert (["L"], ["A"]) in result + + def test_both_groups_multi_chain(self): + """Test parsing where both groups have multiple chains.""" + result = parse_chain_groups("A+B/C+D") + # Both directions are generated + assert len(result) == 2 + assert (["A", "B"], ["C", "D"]) in result + assert (["C", "D"], ["A", "B"]) in result + + def test_whitespace_handling(self): + """Test that whitespace is handled correctly.""" + result = parse_chain_groups(" A / B + C , D / E ") + # 2 pairs x 2 directions = 4 + assert len(result) == 4 + assert (["A"], ["B", "C"]) in result + assert (["B", "C"], ["A"]) in result + assert (["D"], ["E"]) in result + assert (["E"], ["D"]) in result + + def test_empty_string(self): + """Test that empty string returns empty list.""" + result = parse_chain_groups("") + assert result == [] + + def test_invalid_format_no_slash(self): + """Test that missing slash raises ValueError.""" + with pytest.raises(ValueError, match="Expected 'group1/group2'"): + parse_chain_groups("ABC") + + def test_invalid_format_multiple_slashes(self): + """Test that multiple slashes in a pair raises ValueError.""" + with pytest.raises(ValueError, match="Expected exactly one '/' separator"): + parse_chain_groups("A/B/C") + + def test_invalid_format_empty_group(self): + """Test that empty group raises ValueError.""" + with pytest.raises( + ValueError, match="Both groups must contain at least one chain" + ): + parse_chain_groups("A/") + + def test_ellipsis_token(self): + """Test that ... token adds all individual chain permutations.""" + unique_chains = np.array(["A", "B", "C"]) + result = parse_chain_groups("A/B+C,...", unique_chains) + # A/B+C generates 2 directions, plus all individual pairs from ... + # Individual pairs: A->B, A->C, B->A, B->C, C->A, C->B = 6 + # Total should be 8 (2 for A/B+C + 6 for individual) + assert (["A"], ["B", "C"]) in result + assert (["B", "C"], ["A"]) in result + # Check that individual pairs are added + assert (["A"], ["B"]) in result + assert (["B"], ["A"]) in result + assert (["A"], ["C"]) in result + assert (["C"], ["A"]) in result + + def test_ellipsis_requires_unique_chains(self): + """Test that ... token requires unique_chains parameter.""" + with pytest.raises(ValueError, match="Cannot use '...' without"): + parse_chain_groups("A/B,...") + + def test_duplicate_removal(self): + """Test that duplicate pairs are removed.""" + result = parse_chain_groups("A/B,A/B,B/A") + # A/B appears twice, generates A->B and B->A + # B/A generates B->A and A->B + # But duplicates are removed, so: + # First A/B generates: A->B, B->A (both added) + # Second A/B: A->B already seen, B->A already seen (neither added) + # B/A: B->A already seen, A->B already seen (neither added) + assert len(result) == 2 + assert (["A"], ["B"]) in result + assert (["B"], ["A"]) in result + + +class TestGetChainGroupIndices: + """Tests for get_chain_group_indices function.""" + + def test_single_chain(self): + """Test getting indices for a single chain.""" + chains = np.array(["A", "A", "B", "B", "C"]) + result = get_chain_group_indices(chains, ["A"]) + np.testing.assert_array_equal(result, np.array([0, 1])) + + def test_multiple_chains(self): + """Test getting indices for multiple chains as one group.""" + chains = np.array(["A", "A", "B", "B", "C"]) + result = get_chain_group_indices(chains, ["A", "C"]) + np.testing.assert_array_equal(result, np.array([0, 1, 4])) + + def test_chain_not_present(self): + """Test that non-existent chain returns empty array.""" + chains = np.array(["A", "A", "B", "B"]) + result = get_chain_group_indices(chains, ["X"]) + assert len(result) == 0 + + def test_all_chains(self): + """Test getting indices for all chains.""" + chains = np.array(["A", "B", "C"]) + result = get_chain_group_indices(chains, ["A", "B", "C"]) + np.testing.assert_array_equal(result, np.array([0, 1, 2])) + + +class TestChainGroupName: + """Tests for chain_group_name function.""" + + def test_single_chain(self): + """Test name for single chain.""" + assert chain_group_name(["A"]) == "A" + + def test_multiple_chains(self): + """Test name for multiple chains.""" + assert chain_group_name(["H", "L"]) == "H+L" + + def test_three_chains(self): + """Test name for three chains.""" + assert chain_group_name(["A", "B", "C"]) == "A+B+C" + + +class TestChainGroupScoring: + """Integration tests for chain group scoring.""" + + @pytest.mark.skipif( + not ( + EXAMPLE_DIR / "5b8c_scores_alphafold2_multimer_v3_model_4_seed_000.json" + ).exists(), + reason="Example files not available", + ) + def test_chain_group_scoring_af2(self): + """Test chain group scoring with AF2 example files.""" + pae_file = ( + EXAMPLE_DIR / "5b8c_scores_alphafold2_multimer_v3_model_4_seed_000.json" + ) + structure_file = ( + EXAMPLE_DIR / "5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000.pdb" + ) + + # Test with chain groups (pass string, not parsed list) + results = ipsae( + pae_file=pae_file, + structure_file=structure_file, + pae_cutoff=15.0, + dist_cutoff=15.0, + model_type="af2", + chain_groups="A/B+C,A/B,A/C", + ) + + # Each chain group pair generates both directions + max + # A/B+C => A->B+C, B+C->A, max for A/B+C + # A/B => A->B, B->A, max for A/B + # A/C => A->C, C->A, max for A/C + # Total = 6 asym + 3 max = 9 + assert len(results.chain_pair_scores) == 9 + + # Check chain group names (asym only) + chain_pair_names = [ + (r.Chn1, r.Chn2) for r in results.chain_pair_scores if r.Type == "asym" + ] + assert ("A", "B+C") in chain_pair_names + assert ("B+C", "A") in chain_pair_names + assert ("A", "B") in chain_pair_names + assert ("B", "A") in chain_pair_names + assert ("A", "C") in chain_pair_names + assert ("C", "A") in chain_pair_names + + # Check that scores are reasonable (between 0 and 1) + for result in results.chain_pair_scores: + assert 0 <= result.ipSAE <= 1 + assert 0 <= result.ipSAE_d0chn <= 1 + assert 0 <= result.pDockQ <= 1 + assert 0 <= result.LIS <= 1 + + @pytest.mark.skipif( + not ( + EXAMPLE_DIR / "5b8c_scores_alphafold2_multimer_v3_model_4_seed_000.json" + ).exists(), + reason="Example files not available", + ) + def test_without_chain_groups_default_behavior(self): + """Test that default behavior (no chain groups) still works.""" + pae_file = ( + EXAMPLE_DIR / "5b8c_scores_alphafold2_multimer_v3_model_4_seed_000.json" + ) + structure_file = ( + EXAMPLE_DIR / "5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000.pdb" + ) + + results = ipsae( + pae_file=pae_file, + structure_file=structure_file, + pae_cutoff=15.0, + dist_cutoff=15.0, + model_type="af2", + chain_groups=None, # Explicitly None + ) + + # Default behavior: 3 chain pairs (A-B, A-C, B-C) with asym and max = 9 results + # asym: A->B, B->A, A->C, C->A, B->C, C->B = 6 + # max: A-B, A-C, B-C = 3 + # Total = 9 + assert len(results.chain_pair_scores) == 9 + + @pytest.mark.skipif( + not ( + EXAMPLE_DIR / "5b8c_scores_alphafold2_multimer_v3_model_4_seed_000.json" + ).exists(), + reason="Example files not available", + ) + def test_chain_group_combined_residues(self): + """Test that combined chain groups have correct residue counts.""" + pae_file = ( + EXAMPLE_DIR / "5b8c_scores_alphafold2_multimer_v3_model_4_seed_000.json" + ) + structure_file = ( + EXAMPLE_DIR / "5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000.pdb" + ) + + # Pass string, not parsed list + results = ipsae( + pae_file=pae_file, + structure_file=structure_file, + pae_cutoff=15.0, + dist_cutoff=15.0, + model_type="af2", + chain_groups="A/B+C", + ) + + # A/B+C generates 3 results: A->B+C, B+C->A, max + assert len(results.chain_pair_scores) == 3 + + # Find the A->B+C result + a_to_bc = [ + r for r in results.chain_pair_scores if r.Chn1 == "A" and r.Chn2 == "B+C" + ][0] + # Chain A has 139 residues, B has 120, C has 111 + # Combined B+C should be 231 residues + # n0chn should be 139 + 231 = 370 + assert a_to_bc.n0chn == 370 diff --git a/tests/test_scoring.py b/tests/test_scoring.py new file mode 100644 index 0000000..917c872 --- /dev/null +++ b/tests/test_scoring.py @@ -0,0 +1,255 @@ +"""Integration tests for scoring output against sample files.""" + +from pathlib import Path +import subprocess +import tempfile +import shutil +import sys + +import pytest + +# Path to example files +EXAMPLE_DIR = Path(__file__).parent.parent / "Example" + + +def find_output_files(output_dir: Path, pae_cutoff: int, dist_cutoff: int): + """Find output files in the output directory matching the cutoff pattern.""" + pattern = f"*_{pae_cutoff}_{dist_cutoff}" + txt_files = list(output_dir.glob(f"{pattern}.txt")) + byres_files = list(output_dir.glob(f"{pattern}_byres.txt")) + pml_files = list(output_dir.glob(f"{pattern}.pml")) + return { + "txt": txt_files[0] if txt_files else None, + "byres": byres_files[0] if byres_files else None, + "pml": pml_files[0] if pml_files else None, + } + + +def normalize_whitespace(s: str) -> str: + """Normalize whitespace in a string for comparison.""" + return " ".join(s.split()) + + +def run_ipsae_cli(pae_file, structure_file, pae_cutoff, dist_cutoff, output_dir): + """Run ipsae CLI and return result.""" + result = subprocess.run( + [ + sys.executable, + "-m", + "ipsae.ipsae", + str(pae_file), + str(structure_file), + str(pae_cutoff), + str(dist_cutoff), + "-o", + str(output_dir), + ], + capture_output=True, + text=True, + ) + return result + + +@pytest.mark.skipif( + not ( + EXAMPLE_DIR / "5b8c_scores_alphafold2_multimer_v3_model_4_seed_000.json" + ).exists(), + reason="Example files not available", +) +class TestScoringOutputAF2: + """Integration tests comparing output against AF2 sample files.""" + + @pytest.fixture(scope="class") + def af2_outputs(self, tmp_path_factory): + """Run ipsae once and return output files for all tests in this class.""" + # Input files + pae_file = ( + EXAMPLE_DIR / "5b8c_scores_alphafold2_multimer_v3_model_4_seed_000.json" + ) + structure_file = ( + EXAMPLE_DIR / "5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000.pdb" + ) + pae_cutoff = 15 + dist_cutoff = 15 + + # Expected files + expected_txt = ( + EXAMPLE_DIR + / "5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000_15_15.txt" + ) + expected_byres = ( + EXAMPLE_DIR + / "5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000_15_15_byres.txt" + ) + expected_pml = ( + EXAMPLE_DIR + / "5b8c_unrelaxed_alphafold2_multimer_v3_model_4_seed_000_15_15.pml" + ) + + # Run ipsae CLI once + output_dir = tmp_path_factory.mktemp("af2_output") + result = run_ipsae_cli( + pae_file, structure_file, pae_cutoff, dist_cutoff, output_dir + ) + assert result.returncode == 0, f"CLI failed: {result.stderr}" + + # Find output files + outputs = find_output_files(output_dir, pae_cutoff, dist_cutoff) + + return { + "output_txt": outputs["txt"], + "output_byres": outputs["byres"], + "output_pml": outputs["pml"], + "expected_txt": expected_txt, + "expected_byres": expected_byres, + "expected_pml": expected_pml, + } + + def test_txt_output_matches_af2(self, af2_outputs): + """Test that .txt output matches expected sample file line-by-line.""" + output_txt = af2_outputs["output_txt"] + assert output_txt is not None, "Output .txt file not found" + + with open(output_txt) as f: + actual_lines = f.readlines() + with open(af2_outputs["expected_txt"]) as f: + expected_lines = f.readlines() + + assert len(actual_lines) == len(expected_lines), ( + f"Line count mismatch: {len(actual_lines)} vs {len(expected_lines)}" + ) + + for i, (actual, expected) in enumerate(zip(actual_lines, expected_lines), 1): + assert actual == expected, ( + f"Line {i} differs:\nActual: {actual!r}\nExpected: {expected!r}" + ) + + def test_byres_output_matches_af2(self, af2_outputs): + """Test that _byres.txt output matches expected sample file line-by-line.""" + output_byres = af2_outputs["output_byres"] + assert output_byres is not None, "Output _byres.txt file not found" + + with open(output_byres) as f: + actual_lines = f.readlines() + with open(af2_outputs["expected_byres"]) as f: + expected_lines = f.readlines() + + assert len(actual_lines) == len(expected_lines), ( + f"Line count mismatch: {len(actual_lines)} vs {len(expected_lines)}" + ) + + for i, (actual, expected) in enumerate(zip(actual_lines, expected_lines), 1): + assert actual == expected, ( + f"Line {i} differs:\nActual: {actual!r}\nExpected: {expected!r}" + ) + + def test_pml_output_content_matches_af2(self, af2_outputs): + """Test that .pml output has same content (rows may be reordered).""" + output_pml = af2_outputs["output_pml"] + assert output_pml is not None, "Output .pml file not found" + + with open(output_pml) as f: + actual_lines = sorted( + normalize_whitespace(line) for line in f if line.strip() + ) + with open(af2_outputs["expected_pml"]) as f: + expected_lines = sorted( + normalize_whitespace(line) for line in f if line.strip() + ) + + assert actual_lines == expected_lines, "PML content mismatch (sorted comparison)" + + +@pytest.mark.skipif( + not (EXAMPLE_DIR / "fold_5b8c_full_data_0.json").exists(), + reason="Example files not available", +) +class TestScoringOutputAF3: + """Integration tests comparing output against AF3 sample files.""" + + @pytest.fixture(scope="class") + def af3_outputs(self, tmp_path_factory): + """Run ipsae once and return output files for all tests in this class.""" + # Input files + pae_file = EXAMPLE_DIR / "fold_5b8c_full_data_0.json" + structure_file = EXAMPLE_DIR / "fold_5b8c_model_0.cif" + pae_cutoff = 10 + dist_cutoff = 10 + + # Expected files + expected_txt = EXAMPLE_DIR / "fold_5b8c_model_0_10_10.txt" + expected_byres = EXAMPLE_DIR / "fold_5b8c_model_0_10_10_byres.txt" + expected_pml = EXAMPLE_DIR / "fold_5b8c_model_0_10_10.pml" + + # Run ipsae CLI once + output_dir = tmp_path_factory.mktemp("af3_output") + result = run_ipsae_cli( + pae_file, structure_file, pae_cutoff, dist_cutoff, output_dir + ) + assert result.returncode == 0, f"CLI failed: {result.stderr}" + + # Find output files + outputs = find_output_files(output_dir, pae_cutoff, dist_cutoff) + + return { + "output_txt": outputs["txt"], + "output_byres": outputs["byres"], + "output_pml": outputs["pml"], + "expected_txt": expected_txt, + "expected_byres": expected_byres, + "expected_pml": expected_pml, + } + + def test_txt_output_matches_af3(self, af3_outputs): + """Test that .txt output matches expected sample file line-by-line.""" + output_txt = af3_outputs["output_txt"] + assert output_txt is not None, "Output .txt file not found" + + with open(output_txt) as f: + actual_lines = f.readlines() + with open(af3_outputs["expected_txt"]) as f: + expected_lines = f.readlines() + + assert len(actual_lines) == len(expected_lines), ( + f"Line count mismatch: {len(actual_lines)} vs {len(expected_lines)}" + ) + + for i, (actual, expected) in enumerate(zip(actual_lines, expected_lines), 1): + assert actual == expected, ( + f"Line {i} differs:\nActual: {actual!r}\nExpected: {expected!r}" + ) + + def test_byres_output_matches_af3(self, af3_outputs): + """Test that _byres.txt output matches expected sample file line-by-line.""" + output_byres = af3_outputs["output_byres"] + assert output_byres is not None, "Output _byres.txt file not found" + + with open(output_byres) as f: + actual_lines = f.readlines() + with open(af3_outputs["expected_byres"]) as f: + expected_lines = f.readlines() + + assert len(actual_lines) == len(expected_lines), ( + f"Line count mismatch: {len(actual_lines)} vs {len(expected_lines)}" + ) + + for i, (actual, expected) in enumerate(zip(actual_lines, expected_lines), 1): + assert actual == expected, ( + f"Line {i} differs:\nActual: {actual!r}\nExpected: {expected!r}" + ) + + def test_pml_output_content_matches_af3(self, af3_outputs): + """Test that .pml output has same content (rows may be reordered).""" + output_pml = af3_outputs["output_pml"] + assert output_pml is not None, "Output .pml file not found" + + with open(output_pml) as f: + actual_lines = sorted( + normalize_whitespace(line) for line in f if line.strip() + ) + with open(af3_outputs["expected_pml"]) as f: + expected_lines = sorted( + normalize_whitespace(line) for line in f if line.strip() + ) + + assert actual_lines == expected_lines, "PML content mismatch (sorted comparison)"