From 3553f3a03e535d5d5f7fa5824d3d8532ff3b91e2 Mon Sep 17 00:00:00 2001 From: Nazanin Donyapour Date: Fri, 3 May 2024 16:45:16 -0400 Subject: [PATCH] convert_xyz plugin --- utils/convert-xyz-plugin/.bumpversion.cfg | 29 + utils/convert-xyz-plugin/.dockerignore | 4 + utils/convert-xyz-plugin/.gitignore | 1 + utils/convert-xyz-plugin/CHANGELOG.md | 5 + utils/convert-xyz-plugin/README.md | 13 + utils/convert-xyz-plugin/VERSION | 1 + utils/convert-xyz-plugin/convert_xyz.cwl | 62 + utils/convert-xyz-plugin/ict.yml | 43 + utils/convert-xyz-plugin/pyproject.toml | 30 + utils/convert-xyz-plugin/tests/__init__.py | 1 + .../convert-xyz-plugin/tests/protein_1e3g.gro | 4111 +++++++++++++++++ .../tests/test_convert_xyz.py | 27 + 12 files changed, 4327 insertions(+) create mode 100644 utils/convert-xyz-plugin/.bumpversion.cfg create mode 100644 utils/convert-xyz-plugin/.dockerignore create mode 100644 utils/convert-xyz-plugin/.gitignore create mode 100644 utils/convert-xyz-plugin/CHANGELOG.md create mode 100644 utils/convert-xyz-plugin/README.md create mode 100644 utils/convert-xyz-plugin/VERSION create mode 100644 utils/convert-xyz-plugin/convert_xyz.cwl create mode 100644 utils/convert-xyz-plugin/ict.yml create mode 100644 utils/convert-xyz-plugin/pyproject.toml create mode 100644 utils/convert-xyz-plugin/tests/__init__.py create mode 100644 utils/convert-xyz-plugin/tests/protein_1e3g.gro create mode 100644 utils/convert-xyz-plugin/tests/test_convert_xyz.py diff --git a/utils/convert-xyz-plugin/.bumpversion.cfg b/utils/convert-xyz-plugin/.bumpversion.cfg new file mode 100644 index 00000000..9bfcb664 --- /dev/null +++ b/utils/convert-xyz-plugin/.bumpversion.cfg @@ -0,0 +1,29 @@ +[bumpversion] +current_version = 0.1.0 +commit = False +tag = False +parse = (?P\d+)\.(?P\d+)\.(?P\d+)(\-(?P[a-z]+)(?P\d+))? +serialize = + {major}.{minor}.{patch}-{release}{dev} + {major}.{minor}.{patch} + +[bumpversion:part:release] +optional_value = _ +first_value = dev +values = + dev + _ + +[bumpversion:part:dev] + +[bumpversion:file:pyproject.toml] +search = version = "{current_version}" +replace = version = "{new_version}" + +[bumpversion:file:VERSION] + +[bumpversion:file:README.md] + +[bumpversion:file:plugin.json] + +[bumpversion:file:src/polus/mm/utils/convert_xyz/__init__.py] diff --git a/utils/convert-xyz-plugin/.dockerignore b/utils/convert-xyz-plugin/.dockerignore new file mode 100644 index 00000000..7c603f81 --- /dev/null +++ b/utils/convert-xyz-plugin/.dockerignore @@ -0,0 +1,4 @@ +.venv +out +tests +__pycache__ diff --git a/utils/convert-xyz-plugin/.gitignore b/utils/convert-xyz-plugin/.gitignore new file mode 100644 index 00000000..c04bc49f --- /dev/null +++ b/utils/convert-xyz-plugin/.gitignore @@ -0,0 +1 @@ +poetry.lock diff --git a/utils/convert-xyz-plugin/CHANGELOG.md b/utils/convert-xyz-plugin/CHANGELOG.md new file mode 100644 index 00000000..b67793f7 --- /dev/null +++ b/utils/convert-xyz-plugin/CHANGELOG.md @@ -0,0 +1,5 @@ +# CHANGELOG + +## 0.1.0 + +Initial release. diff --git a/utils/convert-xyz-plugin/README.md b/utils/convert-xyz-plugin/README.md new file mode 100644 index 00000000..b015f690 --- /dev/null +++ b/utils/convert-xyz-plugin/README.md @@ -0,0 +1,13 @@ +# convert_xyz (0.1.0) + +This class is a wrapper of the Open Babel tool. + +## Options + +This plugin takes 2 input arguments and 1 output argument: + +| Name | Description | I/O | Type | Default | +|---------------|-------------------------|--------|--------|---------| +| input_path | Path to the input file, Type: string, File type: input, Accepted formats: gro, mol, mol2, pdb, pdbqt, sdf, Example file: https://github.com/bioexcel/biobb_chemistry/raw/master/biobb_chemistry/test/data/babel/babel.smi | Input | File | File | +| output_xyz_path | Path to the output file, Type: string, File type: output, Accepted formats: xyz | Input | string | string | +| output_xyz_path | Path to the output file | Output | File | File | diff --git a/utils/convert-xyz-plugin/VERSION b/utils/convert-xyz-plugin/VERSION new file mode 100644 index 00000000..6e8bf73a --- /dev/null +++ b/utils/convert-xyz-plugin/VERSION @@ -0,0 +1 @@ +0.1.0 diff --git a/utils/convert-xyz-plugin/convert_xyz.cwl b/utils/convert-xyz-plugin/convert_xyz.cwl new file mode 100644 index 00000000..9b75d604 --- /dev/null +++ b/utils/convert-xyz-plugin/convert_xyz.cwl @@ -0,0 +1,62 @@ +#!/usr/bin/env cwl-runner +cwlVersion: v1.2 + +class: CommandLineTool + +label: This class is a wrapper of the Open Babel tool. + +doc: |- + Converts small molecules in 2D or 3D formats to the XYZ format. + +baseCommand: obabel +#Usage: +#obabel[-i] [-o] -O [Options] +#... +#Options, other than -i -o -O -m, must come after the input files. +arguments: [$(inputs.input_path), "-o", "xyz", "-O", $(inputs.output_xyz_path)] + +hints: + DockerRequirement: + dockerPull: quay.io/biocontainers/biobb_chemistry:4.0.0--pyhdfd78af_1 + +requirements: + InlineJavascriptRequirement: {} + +inputs: + input_path: + label: Path to the input file + doc: |- + Path to the input file + Type: string + File type: input + Accepted formats: gro, mol, mol2, pdb, pdbqt, sdf + Example file: https://github.com/bioexcel/biobb_chemistry/raw/master/biobb_chemistry/test/data/babel/babel.smi + type: File + format: edam:format_2033, edam:format_3815, edam:format_3816, edam:format_1476, edam:format_1476, edam:format_3814 + + output_xyz_path: + label: Path to the output file + doc: |- + Path to the output file + Type: string + File type: output + Accepted formats: xyz + type: string + format: edam:format_3877 # xyz + default: system.xyz + +outputs: + output_xyz_path: + label: Path to the output file + doc: |- + Path to the output file + type: File + outputBinding: + glob: $(inputs.output_xyz_path) + format: edam:format_3877 # xyz + +$namespaces: + edam: https://edamontology.org/ + +$schemas: +- https://raw.githubusercontent.com/edamontology/edamontology/master/EDAM_dev.owl diff --git a/utils/convert-xyz-plugin/ict.yml b/utils/convert-xyz-plugin/ict.yml new file mode 100644 index 00000000..f561f4cc --- /dev/null +++ b/utils/convert-xyz-plugin/ict.yml @@ -0,0 +1,43 @@ +specVersion: "0.1.0" +name: convert_xyz +version: 0.1.0 +container: convert-xyz-plugin +entrypoint: +title: convert_xyz +description: This class is a wrapper of the Open Babel tool. +author: Data Scientist +contact: data.scientist@labshare.org +repository: +documentation: +citation: + +inputs: + - name: input_path + required: true + description: Path to the input file, Type string, File type input, Accepted formats gro, mol, mol2, pdb, pdbqt, sdf, Example file https//github.com/bioexcel/biobb_chemistry/raw/master/biobb_chemistry/test/data/babel/babel.smi + type: File + format: + uri: edam:format_2033, edam:format_3815, edam:format_3816, edam:format_1476, edam:format_1476, edam:format_3814 + - name: output_xyz_path + required: true + description: Path to the output file, Type string, File type output, Accepted formats xyz + type: string + defaultValue: system.xyz + format: + uri: edam:format_3877 +outputs: + - name: output_xyz_path + required: true + description: Path to the output file + type: File + format: + uri: edam:format_3877 +ui: + - key: inputs.input_path + title: "input_path: " + description: "Path to the input file, Type string, File type input, Accepted formats gro, mol, mol2, pdb, pdbqt, sdf, Example file https//github.com/bioexcel/biobb_chemistry/raw/master/biobb_chemistry/test/data/babel/babel.smi" + type: File + - key: inputs.output_xyz_path + title: "output_xyz_path: " + description: "Path to the output file, Type string, File type output, Accepted formats xyz" + type: string diff --git a/utils/convert-xyz-plugin/pyproject.toml b/utils/convert-xyz-plugin/pyproject.toml new file mode 100644 index 00000000..71fcb977 --- /dev/null +++ b/utils/convert-xyz-plugin/pyproject.toml @@ -0,0 +1,30 @@ +[tool.poetry] +name = "polus-mm-utils-convert-xyz" +version = "0.1.0" +description = "This class is a wrapper of the Open Babel tool." +authors = ["Data Scientist "] +readme = "README.md" + +[tool.poetry.dependencies] +python = ">=3.9,<3.12" +typer = "^0.7.0" +cwl-utils = "0.33" +cwltool = "3.1.20240404144621" + +[tool.poetry.group.dev.dependencies] +bump2version = "^1.0.1" +pytest = "^7.4" +pytest-sugar = "^0.9.6" +pre-commit = "^3.2.1" +black = "^23.3.0" +mypy = "^1.1.1" +ruff = "^0.0.270" + +[build-system] +requires = ["poetry-core"] +build-backend = "poetry.core.masonry.api" + +[tool.pytest.ini_options] +pythonpath = [ + "." +] diff --git a/utils/convert-xyz-plugin/tests/__init__.py b/utils/convert-xyz-plugin/tests/__init__.py new file mode 100644 index 00000000..49168951 --- /dev/null +++ b/utils/convert-xyz-plugin/tests/__init__.py @@ -0,0 +1 @@ +"""Tests for convert_xyz.""" diff --git a/utils/convert-xyz-plugin/tests/protein_1e3g.gro b/utils/convert-xyz-plugin/tests/protein_1e3g.gro new file mode 100644 index 00000000..09db85f2 --- /dev/null +++ b/utils/convert-xyz-plugin/tests/protein_1e3g.gro @@ -0,0 +1,4111 @@ +Glycine aRginine prOline Methionine Alanine Cystine Serine + 4108 + 1CYS N 1 2.292 0.945 2.488 + 1CYS H1 2 2.200 0.948 2.527 + 1CYS H2 3 2.331 0.854 2.504 + 1CYS H3 4 2.349 1.014 2.533 + 1CYS CA 5 2.286 0.972 2.341 + 1CYS HA 6 2.248 1.065 2.336 + 1CYS CB 7 2.428 0.967 2.280 + 1CYS HB1 8 2.423 0.891 2.216 + 1CYS HB2 9 2.486 0.943 2.357 + 1CYS SG 10 2.484 1.122 2.199 + 1CYS C 11 2.189 0.879 2.263 + 1CYS O 12 2.207 0.857 2.143 + 2GLN N 13 2.083 0.832 2.331 + 2GLN H 14 2.071 0.859 2.426 + 2GLN CA 15 1.984 0.740 2.270 + 2GLN HA 16 2.037 0.686 2.205 + 2GLN CB 17 1.922 0.650 2.379 + 2GLN HB1 18 1.866 0.707 2.439 + 2GLN HB2 19 1.997 0.611 2.432 + 2GLN CG 20 1.834 0.533 2.328 + 2GLN HG1 21 1.820 0.542 2.230 + 2GLN HG2 22 1.745 0.537 2.374 + 2GLN CD 23 1.895 0.397 2.355 + 2GLN OE1 24 1.984 0.353 2.283 + 2GLN NE2 25 1.846 0.330 2.457 + 2GLN HE21 26 1.772 0.369 2.513 + 2GLN HE22 27 1.882 0.239 2.480 + 2GLN C 28 1.873 0.816 2.194 + 2GLN O 29 1.818 0.916 2.243 + 3PRO N 30 1.831 0.761 2.076 + 3PRO CD 31 1.883 0.638 2.013 + 3PRO HD1 32 1.892 0.565 2.080 + 3PRO HD2 33 1.973 0.655 1.971 + 3PRO CG 34 1.778 0.606 1.908 + 3PRO HG1 35 1.699 0.559 1.948 + 3PRO HG2 36 1.815 0.550 1.833 + 3PRO CB 37 1.741 0.745 1.860 + 3PRO HB1 38 1.656 0.744 1.809 + 3PRO HB2 39 1.814 0.783 1.803 + 3PRO CA 40 1.727 0.822 1.992 + 3PRO HA 41 1.749 0.920 1.995 + 3PRO C 42 1.579 0.827 2.037 + 3PRO O 43 1.493 0.845 1.951 + 4ILE N 44 1.547 0.819 2.166 + 4ILE H 45 1.619 0.811 2.236 + 4ILE CA 46 1.405 0.821 2.204 + 4ILE HA 47 1.374 0.748 2.143 + 4ILE CB 48 1.379 0.785 2.352 + 4ILE HB 49 1.389 0.687 2.368 + 4ILE CG2 50 1.484 0.850 2.443 + 4ILE HG21 51 1.465 0.825 2.538 + 4ILE HG22 52 1.574 0.817 2.417 + 4ILE HG23 53 1.480 0.949 2.432 + 4ILE CG1 54 1.235 0.823 2.389 + 4ILE HG11 55 1.172 0.774 2.329 + 4ILE HG12 56 1.224 0.922 2.377 + 4ILE CD 57 1.196 0.792 2.528 + 4ILE HD1 58 1.102 0.820 2.543 + 4ILE HD2 59 1.205 0.694 2.543 + 4ILE HD3 60 1.256 0.841 2.591 + 4ILE C 61 1.323 0.947 2.168 + 4ILE O 62 1.207 0.936 2.123 + 5PHE N 63 1.383 1.064 2.188 + 5PHE H 64 1.476 1.066 2.225 + 5PHE CA 65 1.317 1.191 2.158 + 5PHE HA 66 1.228 1.187 2.205 + 5PHE CB 67 1.398 1.309 2.213 + 5PHE HB1 68 1.482 1.318 2.160 + 5PHE HB2 69 1.421 1.292 2.309 + 5PHE CG 70 1.325 1.440 2.205 + 5PHE CD1 71 1.225 1.470 2.298 + 5PHE HD1 72 1.207 1.407 2.373 + 5PHE CE1 73 1.150 1.586 2.286 + 5PHE HE1 74 1.078 1.606 2.353 + 5PHE CZ 75 1.175 1.673 2.182 + 5PHE HZ 76 1.121 1.757 2.172 + 5PHE CE2 77 1.275 1.645 2.090 + 5PHE HE2 78 1.293 1.708 2.015 + 5PHE CD2 79 1.349 1.529 2.102 + 5PHE HD2 80 1.421 1.509 2.035 + 5PHE C 81 1.296 1.204 2.007 + 5PHE O 82 1.186 1.238 1.959 + 6LEU N 83 1.402 1.174 1.933 + 6LEU H 84 1.488 1.148 1.978 + 6LEU CA 85 1.398 1.179 1.788 + 6LEU HA 86 1.370 1.273 1.769 + 6LEU CB 87 1.536 1.149 1.730 + 6LEU HB1 88 1.524 1.114 1.637 + 6LEU HB2 89 1.579 1.079 1.787 + 6LEU CG 90 1.628 1.271 1.725 + 6LEU HG 91 1.638 1.308 1.817 + 6LEU CD1 92 1.769 1.234 1.676 + 6LEU HD11 93 1.826 1.316 1.674 + 6LEU HD12 94 1.809 1.167 1.738 + 6LEU HD13 95 1.763 1.195 1.584 + 6LEU CD2 96 1.564 1.374 1.632 + 6LEU HD21 97 1.622 1.455 1.627 + 6LEU HD22 98 1.554 1.334 1.541 + 6LEU HD23 99 1.474 1.399 1.667 + 6LEU C 100 1.292 1.087 1.727 + 6LEU O 101 1.225 1.124 1.630 + 7ASN N 102 1.273 0.969 1.787 + 7ASN H 103 1.327 0.946 1.868 + 7ASN CA 104 1.174 0.871 1.737 + 7ASN HA 105 1.200 0.850 1.643 + 7ASN CB 106 1.173 0.743 1.821 + 7ASN HB1 107 1.098 0.685 1.791 + 7ASN HB2 108 1.160 0.768 1.917 + 7ASN CG 109 1.301 0.665 1.809 + 7ASN OD1 110 1.367 0.665 1.704 + 7ASN ND2 111 1.337 0.597 1.917 + 7ASN HD21 112 1.281 0.600 1.999 + 7ASN HD22 113 1.421 0.543 1.916 + 7ASN C 114 1.037 0.930 1.746 + 7ASN O 115 0.953 0.909 1.657 + 8VAL N 116 1.016 1.002 1.855 + 8VAL H 117 1.089 1.011 1.923 + 8VAL CA 118 0.889 1.069 1.878 + 8VAL HA 119 0.823 0.995 1.871 + 8VAL CB 120 0.882 1.134 2.015 + 8VAL HB 121 0.947 1.209 2.021 + 8VAL CG1 122 0.742 1.186 2.036 + 8VAL HG11 123 0.735 1.229 2.126 + 8VAL HG12 124 0.721 1.253 1.965 + 8VAL HG13 125 0.677 1.110 2.030 + 8VAL CG2 126 0.919 1.034 2.124 + 8VAL HG21 127 0.913 1.079 2.213 + 8VAL HG22 128 0.855 0.957 2.121 + 8VAL HG23 129 1.012 1.001 2.108 + 8VAL C 130 0.867 1.178 1.774 + 8VAL O 131 0.763 1.180 1.707 + 9LEU N 132 0.964 1.267 1.755 + 9LEU H 133 1.049 1.261 1.807 + 9LEU CA 134 0.943 1.373 1.656 + 9LEU HA 135 0.859 1.416 1.688 + 9LEU CB 136 1.057 1.473 1.657 + 9LEU HB1 137 1.036 1.545 1.592 + 9LEU HB2 138 1.141 1.426 1.629 + 9LEU CG 139 1.081 1.535 1.794 + 9LEU HG 140 1.114 1.467 1.859 + 9LEU CD1 141 1.186 1.640 1.776 + 9LEU HD11 142 1.205 1.684 1.864 + 9LEU HD12 143 1.270 1.598 1.741 + 9LEU HD13 144 1.154 1.709 1.711 + 9LEU CD2 145 0.951 1.594 1.853 + 9LEU HD21 146 0.970 1.635 1.943 + 9LEU HD22 147 0.916 1.665 1.792 + 9LEU HD23 148 0.883 1.522 1.863 + 9LEU C 149 0.919 1.321 1.516 + 9LEU O 150 0.832 1.373 1.445 + 10GLU N 151 0.993 1.217 1.476 + 10GLU H 152 1.060 1.179 1.540 + 10GLU CA 153 0.979 1.158 1.343 + 10GLU HA 154 0.976 1.232 1.277 + 10GLU CB 155 1.097 1.069 1.314 + 10GLU HB1 156 1.088 1.032 1.222 + 10GLU HB2 157 1.100 0.994 1.380 + 10GLU CG 158 1.225 1.148 1.323 + 10GLU HG1 159 1.226 1.196 1.411 + 10GLU HG2 160 1.227 1.214 1.248 + 10GLU CD 161 1.349 1.063 1.314 + 10GLU OE1 162 1.338 0.939 1.327 + 10GLU OE2 163 1.458 1.122 1.295 + 10GLU C 164 0.850 1.079 1.336 + 10GLU O 165 0.784 1.073 1.232 + 11ALA N 166 0.812 1.023 1.450 + 11ALA H 167 0.869 1.032 1.531 + 11ALA CA 168 0.688 0.949 1.456 + 11ALA HA 169 0.691 0.886 1.378 + 11ALA CB 170 0.681 0.870 1.586 + 11ALA HB1 171 0.595 0.819 1.590 + 11ALA HB2 172 0.757 0.806 1.591 + 11ALA HB3 173 0.685 0.933 1.664 + 11ALA C 174 0.566 1.040 1.442 + 11ALA O 175 0.466 1.001 1.378 + 12ILE N 176 0.575 1.162 1.496 + 12ILE H 177 0.659 1.189 1.541 + 12ILE CA 178 0.462 1.257 1.489 + 12ILE HA 179 0.388 1.193 1.472 + 12ILE CB 180 0.444 1.332 1.620 + 12ILE HB 181 0.365 1.392 1.613 + 12ILE CG2 182 0.422 1.232 1.734 + 12ILE HG21 183 0.411 1.282 1.820 + 12ILE HG22 184 0.340 1.178 1.716 + 12ILE HG23 185 0.501 1.172 1.741 + 12ILE CG1 186 0.567 1.418 1.649 + 12ILE HG11 187 0.584 1.477 1.571 + 12ILE HG12 188 0.646 1.358 1.664 + 12ILE CD 189 0.550 1.505 1.772 + 12ILE HD1 190 0.633 1.558 1.786 + 12ILE HD2 191 0.473 1.566 1.759 + 12ILE HD3 192 0.534 1.447 1.852 + 12ILE C 193 0.460 1.355 1.373 + 12ILE O 194 0.356 1.414 1.342 + 13GLU N 195 0.573 1.368 1.304 + 13GLU H 196 0.653 1.314 1.332 + 13GLU CA 197 0.583 1.457 1.190 + 13GLU HA 198 0.585 1.550 1.227 + 13GLU CB 199 0.710 1.429 1.111 + 13GLU HB1 200 0.701 1.339 1.067 + 13GLU HB2 201 0.788 1.428 1.173 + 13GLU CG 202 0.736 1.532 1.003 + 13GLU HG1 203 0.660 1.530 0.938 + 13GLU HG2 204 0.821 1.508 0.955 + 13GLU CD 205 0.750 1.674 1.058 + 13GLU OE1 206 0.757 1.692 1.182 + 13GLU OE2 207 0.753 1.769 0.976 + 13GLU C 208 0.464 1.437 1.101 + 13GLU O 209 0.435 1.325 1.060 + 14PRO N 210 0.389 1.545 1.075 + 14PRO CD 211 0.416 1.680 1.126 + 14PRO HD1 212 0.478 1.730 1.066 + 14PRO HD2 213 0.454 1.677 1.219 + 14PRO CG 214 0.280 1.740 1.125 + 14PRO HG1 215 0.285 1.840 1.124 + 14PRO HG2 216 0.227 1.710 1.204 + 14PRO CB 217 0.221 1.687 0.997 + 14PRO HB1 218 0.255 1.739 0.918 + 14PRO HB2 219 0.122 1.692 0.999 + 14PRO CA 220 0.269 1.542 0.990 + 14PRO HA 221 0.205 1.475 1.026 + 14PRO C 222 0.297 1.498 0.844 + 14PRO O 223 0.408 1.513 0.792 + 15GLY N 224 0.194 1.445 0.779 + 15GLY H 225 0.106 1.436 0.824 + 15GLY CA 226 0.210 1.399 0.642 + 15GLY HA1 227 0.144 1.326 0.628 + 15GLY HA2 228 0.303 1.362 0.634 + 15GLY C 229 0.191 1.504 0.533 + 15GLY O 230 0.182 1.623 0.563 + 16VAL N 231 0.173 1.460 0.409 + 16VAL H 232 0.172 1.361 0.392 + 16VAL CA 233 0.154 1.551 0.296 + 16VAL HA 234 0.221 1.624 0.310 + 16VAL CB 235 0.181 1.479 0.162 + 16VAL HB 236 0.115 1.404 0.152 + 16VAL CG1 237 0.162 1.577 0.049 + 16VAL HG11 238 0.179 1.530 -0.038 + 16VAL HG12 239 0.068 1.612 0.050 + 16VAL HG13 240 0.226 1.653 0.059 + 16VAL CG2 241 0.322 1.421 0.159 + 16VAL HG21 242 0.337 1.375 0.072 + 16VAL HG22 243 0.389 1.495 0.170 + 16VAL HG23 244 0.333 1.355 0.234 + 16VAL C 245 0.012 1.605 0.295 + 16VAL O 246 -0.083 1.529 0.278 + 17VAL N 247 -0.002 1.736 0.312 + 17VAL H 248 0.079 1.793 0.323 + 17VAL CA 249 -0.134 1.797 0.316 + 17VAL HA 250 -0.198 1.721 0.325 + 17VAL CB 251 -0.146 1.893 0.435 + 17VAL HB 252 -0.113 1.984 0.409 + 17VAL CG1 253 -0.289 1.906 0.476 + 17VAL HG11 254 -0.296 1.969 0.554 + 17VAL HG12 255 -0.342 1.942 0.400 + 17VAL HG13 256 -0.324 1.816 0.503 + 17VAL CG2 257 -0.061 1.844 0.552 + 17VAL HG21 258 -0.070 1.908 0.629 + 17VAL HG22 259 -0.093 1.754 0.580 + 17VAL HG23 260 0.035 1.839 0.524 + 17VAL C 261 -0.160 1.876 0.189 + 17VAL O 262 -0.093 1.974 0.164 + 18CYS N 263 -0.258 1.834 0.109 + 18CYS H 264 -0.311 1.753 0.136 + 18CYS CA 265 -0.292 1.901 -0.018 + 18CYS HA 266 -0.203 1.933 -0.051 + 18CYS CB 267 -0.356 1.801 -0.116 + 18CYS HB1 268 -0.407 1.858 -0.179 + 18CYS HB2 269 -0.420 1.749 -0.059 + 18CYS SG 270 -0.239 1.691 -0.203 + 18CYS HG 271 -0.290 1.630 -0.263 + 18CYS C 272 -0.383 2.027 -0.001 + 18CYS O 273 -0.486 2.021 0.068 + 19ALA N 274 -0.348 2.137 -0.068 + 19ALA H 275 -0.268 2.135 -0.127 + 19ALA CA 276 -0.425 2.263 -0.058 + 19ALA HA 277 -0.440 2.275 0.040 + 19ALA CB 278 -0.346 2.382 -0.117 + 19ALA HB1 279 -0.401 2.465 -0.109 + 19ALA HB2 280 -0.261 2.393 -0.067 + 19ALA HB3 281 -0.326 2.364 -0.213 + 19ALA C 282 -0.558 2.254 -0.127 + 19ALA O 283 -0.656 2.313 -0.080 + 20GLY N 284 -0.562 2.179 -0.237 + 20GLY H 285 -0.480 2.132 -0.267 + 20GLY CA 286 -0.685 2.165 -0.313 + 20GLY HA1 287 -0.763 2.160 -0.251 + 20GLY HA2 288 -0.680 2.081 -0.368 + 20GLY C 289 -0.695 2.287 -0.402 + 20GLY O 290 -0.789 2.368 -0.392 + 21HIE N 291 -0.595 2.304 -0.488 + 21HIE H 292 -0.521 2.237 -0.491 + 21HIE CA 293 -0.592 2.418 -0.577 + 21HIE HA 294 -0.672 2.474 -0.554 + 21HIE CB 295 -0.465 2.498 -0.554 + 21HIE HB1 296 -0.388 2.434 -0.548 + 21HIE HB2 297 -0.473 2.548 -0.467 + 21HIE CG 298 -0.436 2.596 -0.662 + 21HIE ND1 299 -0.510 2.712 -0.679 + 21HIE CE1 300 -0.468 2.775 -0.787 + 21HIE HE1 301 -0.505 2.861 -0.822 + 21HIE NE2 302 -0.370 2.705 -0.840 + 21HIE HE2 303 -0.319 2.730 -0.923 + 21HIE CD2 304 -0.347 2.593 -0.763 + 21HIE HD2 305 -0.278 2.523 -0.780 + 21HIE C 306 -0.602 2.372 -0.722 + 21HIE O 307 -0.539 2.272 -0.760 + 22ASP N 308 -0.684 2.442 -0.801 + 22ASP H 309 -0.734 2.520 -0.762 + 22ASP CA 310 -0.702 2.411 -0.943 + 22ASP HA 311 -0.706 2.311 -0.946 + 22ASP CB 312 -0.833 2.470 -0.995 + 22ASP HB1 313 -0.822 2.569 -1.005 + 22ASP HB2 314 -0.905 2.452 -0.928 + 22ASP CG 315 -0.876 2.411 -1.130 + 22ASP OD1 316 -0.790 2.359 -1.205 + 22ASP OD2 317 -0.997 2.417 -1.162 + 22ASP C 318 -0.584 2.458 -1.028 + 22ASP O 319 -0.574 2.575 -1.065 + 23ASN N 320 -0.493 2.366 -1.056 + 23ASN H 321 -0.506 2.273 -1.021 + 23ASN CA 322 -0.374 2.394 -1.137 + 23ASN HA 323 -0.350 2.488 -1.113 + 23ASN CB 324 -0.258 2.297 -1.102 + 23ASN HB1 325 -0.203 2.281 -1.183 + 23ASN HB2 326 -0.297 2.210 -1.070 + 23ASN CG 327 -0.167 2.351 -0.992 + 23ASN OD1 328 -0.170 2.470 -0.960 + 23ASN ND2 329 -0.084 2.263 -0.937 + 23ASN HD21 330 -0.084 2.168 -0.967 + 23ASN HD22 331 -0.022 2.293 -0.864 + 23ASN C 332 -0.404 2.386 -1.287 + 23ASN O 333 -0.312 2.372 -1.368 + 24ASN N 334 -0.532 2.391 -1.323 + 24ASN H 335 -0.602 2.399 -1.252 + 24ASN CA 336 -0.571 2.385 -1.463 + 24ASN HA 337 -0.485 2.379 -1.514 + 24ASN CB 338 -0.655 2.260 -1.496 + 24ASN HB1 339 -0.656 2.246 -1.595 + 24ASN HB2 340 -0.749 2.275 -1.464 + 24ASN CG 341 -0.602 2.133 -1.431 + 24ASN OD1 342 -0.550 2.044 -1.497 + 24ASN ND2 343 -0.618 2.124 -1.299 + 24ASN HD21 344 -0.663 2.198 -1.249 + 24ASN HD22 345 -0.586 2.043 -1.250 + 24ASN C 346 -0.647 2.513 -1.498 + 24ASN O 347 -0.699 2.526 -1.609 + 25GLN N 348 -0.660 2.603 -1.401 + 25GLN H 349 -0.623 2.581 -1.310 + 25GLN CA 350 -0.725 2.734 -1.420 + 25GLN HA 351 -0.774 2.728 -1.507 + 25GLN CB 352 -0.828 2.765 -1.308 + 25GLN HB1 353 -0.853 2.861 -1.315 + 25GLN HB2 354 -0.784 2.748 -1.220 + 25GLN CG 355 -0.957 2.682 -1.313 + 25GLN HG1 356 -1.026 2.727 -1.255 + 25GLN HG2 357 -0.938 2.591 -1.277 + 25GLN CD 358 -1.017 2.666 -1.454 + 25GLN OE1 359 -0.996 2.750 -1.542 + 25GLN NE2 360 -1.094 2.559 -1.474 + 25GLN HE21 361 -1.110 2.494 -1.400 + 25GLN HE22 362 -1.135 2.544 -1.564 + 25GLN C 363 -0.617 2.843 -1.420 + 25GLN O 364 -0.523 2.836 -1.341 + 26PRO N 365 -0.628 2.944 -1.509 + 26PRO CD 366 -0.740 2.966 -1.603 + 26PRO HD1 367 -0.826 2.931 -1.566 + 26PRO HD2 368 -0.721 2.923 -1.691 + 26PRO CG 369 -0.742 3.117 -1.615 + 26PRO HG1 370 -0.784 3.159 -1.535 + 26PRO HG2 371 -0.791 3.147 -1.697 + 26PRO CB 372 -0.591 3.146 -1.624 + 26PRO HB1 373 -0.572 3.242 -1.603 + 26PRO HB2 374 -0.556 3.124 -1.715 + 26PRO CA 375 -0.530 3.053 -1.518 + 26PRO HA 376 -0.440 3.018 -1.541 + 26PRO C 377 -0.512 3.125 -1.386 + 26PRO O 378 -0.611 3.164 -1.321 + 27ASP N 379 -0.385 3.147 -1.350 + 27ASP H 380 -0.312 3.117 -1.411 + 27ASP CA 381 -0.349 3.212 -1.224 + 27ASP HA 382 -0.376 3.144 -1.155 + 27ASP CB 383 -0.199 3.240 -1.215 + 27ASP HB1 384 -0.185 3.316 -1.151 + 27ASP HB2 385 -0.167 3.268 -1.306 + 27ASP CG 386 -0.119 3.119 -1.168 + 27ASP OD1 387 -0.152 3.063 -1.062 + 27ASP OD2 388 -0.022 3.080 -1.238 + 27ASP C 389 -0.429 3.336 -1.194 + 27ASP O 390 -0.486 3.400 -1.284 + 28SER N 391 -0.434 3.369 -1.067 + 28SER H 392 -0.384 3.314 -1.000 + 28SER CA 393 -0.509 3.484 -1.021 + 28SER HA 394 -0.487 3.560 -1.082 + 28SER CB 395 -0.659 3.451 -1.029 + 28SER HB1 396 -0.677 3.362 -0.987 + 28SER HB2 397 -0.690 3.450 -1.124 + 28SER OG 398 -0.737 3.547 -0.960 + 28SER HG 399 -0.833 3.523 -0.967 + 28SER C 400 -0.469 3.519 -0.879 + 28SER O 401 -0.433 3.432 -0.799 + 29PHE N 402 -0.475 3.648 -0.847 + 29PHE H 403 -0.505 3.713 -0.917 + 29PHE CA 404 -0.441 3.697 -0.715 + 29PHE HA 405 -0.350 3.661 -0.698 + 29PHE CB 406 -0.441 3.851 -0.720 + 29PHE HB1 407 -0.497 3.881 -0.797 + 29PHE HB2 408 -0.347 3.883 -0.732 + 29PHE CG 409 -0.496 3.916 -0.595 + 29PHE CD1 410 -0.414 3.940 -0.486 + 29PHE HD1 411 -0.317 3.917 -0.491 + 29PHE CE1 412 -0.465 3.995 -0.369 + 29PHE HE1 413 -0.405 4.012 -0.291 + 29PHE CZ 414 -0.599 4.027 -0.362 + 29PHE HZ 415 -0.637 4.066 -0.278 + 29PHE CE2 416 -0.683 4.003 -0.471 + 29PHE HE2 417 -0.780 4.027 -0.466 + 29PHE CD2 418 -0.631 3.948 -0.586 + 29PHE HD2 419 -0.691 3.932 -0.665 + 29PHE C 420 -0.534 3.645 -0.604 + 29PHE O 421 -0.488 3.605 -0.497 + 30ALA N 422 -0.665 3.646 -0.626 + 30ALA H 423 -0.701 3.680 -0.714 + 30ALA CA 424 -0.758 3.600 -0.523 + 30ALA HA 425 -0.718 3.634 -0.438 + 30ALA CB 426 -0.896 3.659 -0.545 + 30ALA HB1 427 -0.958 3.626 -0.474 + 30ALA HB2 428 -0.891 3.759 -0.541 + 30ALA HB3 429 -0.931 3.631 -0.634 + 30ALA C 430 -0.765 3.447 -0.514 + 30ALA O 431 -0.786 3.391 -0.406 + 31ALA N 432 -0.749 3.378 -0.627 + 31ALA H 433 -0.733 3.427 -0.713 + 31ALA CA 434 -0.756 3.233 -0.627 + 31ALA HA 435 -0.836 3.209 -0.572 + 31ALA CB 436 -0.775 3.179 -0.769 + 31ALA HB1 437 -0.779 3.079 -0.767 + 31ALA HB2 438 -0.860 3.215 -0.807 + 31ALA HB3 439 -0.698 3.208 -0.827 + 31ALA C 440 -0.629 3.175 -0.562 + 31ALA O 441 -0.635 3.071 -0.495 + 32LEU N 442 -0.516 3.242 -0.579 + 32LEU H 443 -0.515 3.326 -0.634 + 32LEU CA 444 -0.392 3.196 -0.518 + 32LEU HA 445 -0.386 3.098 -0.538 + 32LEU CB 446 -0.271 3.266 -0.580 + 32LEU HB1 447 -0.191 3.245 -0.523 + 32LEU HB2 448 -0.288 3.365 -0.577 + 32LEU CG 449 -0.237 3.229 -0.725 + 32LEU HG 450 -0.316 3.248 -0.784 + 32LEU CD1 451 -0.119 3.309 -0.775 + 32LEU HD11 452 -0.099 3.283 -0.870 + 32LEU HD12 453 -0.142 3.407 -0.771 + 32LEU HD13 454 -0.040 3.291 -0.718 + 32LEU CD2 455 -0.204 3.082 -0.734 + 32LEU HD21 456 -0.181 3.059 -0.828 + 32LEU HD22 457 -0.125 3.063 -0.675 + 32LEU HD23 458 -0.282 3.028 -0.703 + 32LEU C 459 -0.398 3.218 -0.367 + 32LEU O 460 -0.374 3.126 -0.289 + 33LEU N 461 -0.438 3.338 -0.324 + 33LEU H 462 -0.463 3.408 -0.390 + 33LEU CA 463 -0.447 3.368 -0.181 + 33LEU HA 464 -0.359 3.332 -0.148 + 33LEU CB 465 -0.454 3.519 -0.156 + 33LEU HB1 466 -0.477 3.533 -0.060 + 33LEU HB2 467 -0.528 3.556 -0.214 + 33LEU CG 468 -0.325 3.597 -0.187 + 33LEU HG 469 -0.302 3.583 -0.283 + 33LEU CD1 470 -0.348 3.743 -0.161 + 33LEU HD11 471 -0.264 3.793 -0.181 + 33LEU HD12 472 -0.422 3.776 -0.220 + 33LEU HD13 473 -0.373 3.756 -0.065 + 33LEU CD2 474 -0.207 3.551 -0.102 + 33LEU HD21 475 -0.126 3.604 -0.126 + 33LEU HD22 476 -0.228 3.563 -0.006 + 33LEU HD23 477 -0.189 3.454 -0.120 + 33LEU C 478 -0.555 3.292 -0.102 + 33LEU O 479 -0.530 3.256 0.013 + 34SER N 480 -0.672 3.268 -0.163 + 34SER H 481 -0.686 3.304 -0.255 + 34SER CA 482 -0.782 3.190 -0.101 + 34SER HA 483 -0.802 3.235 -0.014 + 34SER CB 484 -0.906 3.192 -0.191 + 34SER HB1 485 -0.981 3.141 -0.150 + 34SER HB2 486 -0.885 3.154 -0.282 + 34SER OG 487 -0.950 3.325 -0.210 + 34SER HG 488 -1.031 3.325 -0.269 + 34SER C 489 -0.739 3.043 -0.078 + 34SER O 490 -0.774 2.981 0.023 + 35SER N 491 -0.665 2.989 -0.176 + 35SER H 492 -0.645 3.043 -0.257 + 35SER CA 493 -0.612 2.854 -0.166 + 35SER HA 494 -0.690 2.793 -0.149 + 35SER CB 495 -0.544 2.812 -0.296 + 35SER HB1 496 -0.505 2.720 -0.287 + 35SER HB2 497 -0.473 2.877 -0.321 + 35SER OG 498 -0.639 2.808 -0.400 + 35SER HG 499 -0.594 2.780 -0.485 + 35SER C 500 -0.510 2.850 -0.053 + 35SER O 501 -0.514 2.760 0.029 + 36LEU N 502 -0.421 2.950 -0.046 + 36LEU H 503 -0.423 3.022 -0.115 + 36LEU CA 504 -0.323 2.955 0.062 + 36LEU HA 505 -0.269 2.871 0.051 + 36LEU CB 506 -0.230 3.075 0.049 + 36LEU HB1 507 -0.206 3.104 0.141 + 36LEU HB2 508 -0.282 3.147 0.003 + 36LEU CG 509 -0.099 3.056 -0.029 + 36LEU HG 510 -0.122 3.028 -0.122 + 36LEU CD1 511 -0.023 3.186 -0.031 + 36LEU HD11 512 0.062 3.174 -0.081 + 36LEU HD12 513 -0.079 3.256 -0.075 + 36LEU HD13 514 -0.003 3.214 0.063 + 36LEU CD2 515 -0.012 2.948 0.031 + 36LEU HD21 516 0.072 2.940 -0.023 + 36LEU HD22 517 0.012 2.973 0.125 + 36LEU HD23 518 -0.061 2.861 0.030 + 36LEU C 519 -0.390 2.955 0.198 + 36LEU O 520 -0.339 2.895 0.292 + 37ASN N 521 -0.506 3.021 0.208 + 37ASN H 522 -0.541 3.067 0.126 + 37ASN CA 523 -0.585 3.029 0.331 + 37ASN HA 524 -0.518 3.051 0.402 + 37ASN CB 525 -0.693 3.137 0.320 + 37ASN HB1 526 -0.753 3.131 0.400 + 37ASN HB2 527 -0.747 3.121 0.237 + 37ASN CG 528 -0.636 3.277 0.314 + 37ASN OD1 529 -0.520 3.299 0.347 + 37ASN ND2 530 -0.718 3.373 0.269 + 37ASN HD21 531 -0.811 3.350 0.242 + 37ASN HD22 532 -0.685 3.467 0.263 + 37ASN C 533 -0.652 2.896 0.362 + 37ASN O 534 -0.668 2.859 0.478 + 38GLU N 535 -0.699 2.827 0.259 + 38GLU H 536 -0.692 2.863 0.166 + 38GLU CA 537 -0.761 2.699 0.284 + 38GLU HA 538 -0.829 2.711 0.356 + 38GLU CB 539 -0.835 2.647 0.162 + 38GLU HB1 540 -0.768 2.613 0.096 + 38GLU HB2 541 -0.887 2.723 0.122 + 38GLU CG 542 -0.932 2.534 0.197 + 38GLU HG1 543 -0.879 2.458 0.236 + 38GLU HG2 544 -0.977 2.504 0.113 + 38GLU CD 545 -1.042 2.573 0.299 + 38GLU OE1 546 -1.102 2.682 0.284 + 38GLU OE2 547 -1.071 2.494 0.392 + 38GLU C 548 -0.648 2.603 0.326 + 38GLU O 549 -0.664 2.525 0.419 + 39LEU N 550 -0.531 2.617 0.264 + 39LEU H 551 -0.522 2.685 0.191 + 39LEU CA 552 -0.415 2.534 0.298 + 39LEU HA 553 -0.444 2.439 0.287 + 39LEU CB 554 -0.296 2.561 0.205 + 39LEU HB1 555 -0.277 2.659 0.206 + 39LEU HB2 556 -0.323 2.534 0.112 + 39LEU CG 557 -0.165 2.487 0.239 + 39LEU HG 558 -0.136 2.514 0.331 + 39LEU CD1 559 -0.190 2.339 0.233 + 39LEU HD11 560 -0.105 2.290 0.255 + 39LEU HD12 561 -0.261 2.313 0.298 + 39LEU HD13 562 -0.219 2.314 0.140 + 39LEU CD2 563 -0.052 2.524 0.146 + 39LEU HD21 564 0.031 2.474 0.172 + 39LEU HD22 565 -0.077 2.500 0.052 + 39LEU HD23 566 -0.034 2.622 0.152 + 39LEU C 567 -0.377 2.565 0.443 + 39LEU O 568 -0.346 2.475 0.521 + 40GLY N 569 -0.378 2.694 0.479 + 40GLY H 570 -0.402 2.763 0.411 + 40GLY CA 571 -0.346 2.734 0.614 + 40GLY HA1 572 -0.359 2.833 0.622 + 40GLY HA2 573 -0.251 2.711 0.634 + 40GLY C 574 -0.439 2.662 0.710 + 40GLY O 575 -0.394 2.585 0.792 + 41GLU N 576 -0.568 2.679 0.691 + 41GLU H 577 -0.600 2.739 0.618 + 41GLU CA 578 -0.668 2.612 0.776 + 41GLU HA 579 -0.662 2.660 0.863 + 41GLU CB 580 -0.808 2.627 0.715 + 41GLU HB1 581 -0.808 2.583 0.625 + 41GLU HB2 582 -0.827 2.725 0.705 + 41GLU CG 583 -0.920 2.565 0.798 + 41GLU HG1 584 -0.884 2.484 0.844 + 41GLU HG2 585 -0.994 2.538 0.737 + 41GLU CD 586 -0.977 2.659 0.904 + 41GLU OE1 587 -0.916 2.764 0.934 + 41GLU OE2 588 -1.086 2.629 0.957 + 41GLU C 589 -0.637 2.464 0.798 + 41GLU O 590 -0.621 2.420 0.911 + 42ARG N 591 -0.623 2.386 0.690 + 42ARG H 592 -0.634 2.426 0.599 + 42ARG CA 593 -0.594 2.244 0.706 + 42ARG HA 594 -0.668 2.220 0.769 + 42ARG CB 595 -0.603 2.165 0.575 + 42ARG HB1 596 -0.682 2.104 0.581 + 42ARG HB2 597 -0.520 2.111 0.565 + 42ARG CG 598 -0.619 2.245 0.449 + 42ARG HG1 599 -0.541 2.228 0.390 + 42ARG HG2 600 -0.624 2.342 0.472 + 42ARG CD 601 -0.746 2.204 0.379 + 42ARG HD1 602 -0.794 2.285 0.346 + 42ARG HD2 603 -0.805 2.154 0.442 + 42ARG NE 604 -0.720 2.117 0.264 + 42ARG HE 605 -0.628 2.080 0.253 + 42ARG CZ 606 -0.812 2.086 0.174 + 42ARG NH1 607 -0.936 2.135 0.185 + 42ARG HH11 608 -0.959 2.195 0.262 + 42ARG HH12 609 -1.006 2.112 0.118 + 42ARG NH2 610 -0.781 2.006 0.071 + 42ARG HH21 611 -0.688 1.969 0.063 + 42ARG HH22 612 -0.851 1.982 0.003 + 42ARG C 613 -0.462 2.210 0.774 + 42ARG O 614 -0.452 2.106 0.840 + 43GLN N 615 -0.360 2.294 0.756 + 43GLN H 616 -0.371 2.375 0.698 + 43GLN CA 617 -0.231 2.269 0.819 + 43GLN HA 618 -0.216 2.171 0.806 + 43GLN CB 619 -0.119 2.348 0.754 + 43GLN HB1 620 -0.041 2.350 0.816 + 43GLN HB2 621 -0.151 2.441 0.737 + 43GLN CG 622 -0.075 2.288 0.624 + 43GLN HG1 623 -0.145 2.306 0.555 + 43GLN HG2 624 -0.065 2.189 0.636 + 43GLN CD 625 0.055 2.344 0.578 + 43GLN OE1 626 0.132 2.399 0.657 + 43GLN NE2 627 0.083 2.330 0.450 + 43GLN HE21 628 0.018 2.284 0.389 + 43GLN HE22 629 0.169 2.366 0.413 + 43GLN C 630 -0.235 2.301 0.965 + 43GLN O 631 -0.150 2.256 1.041 + 44LEU N 632 -0.336 2.378 1.005 + 44LEU H 633 -0.401 2.411 0.937 + 44LEU CA 634 -0.356 2.416 1.146 + 44LEU HA 635 -0.268 2.448 1.182 + 44LEU CB 636 -0.458 2.530 1.155 + 44LEU HB1 637 -0.546 2.493 1.124 + 44LEU HB2 638 -0.429 2.602 1.093 + 44LEU CG 639 -0.483 2.594 1.291 + 44LEU HG 640 -0.537 2.533 1.348 + 44LEU CD1 641 -0.349 2.620 1.359 + 44LEU HD11 642 -0.365 2.662 1.448 + 44LEU HD12 643 -0.301 2.533 1.372 + 44LEU HD13 644 -0.293 2.681 1.303 + 44LEU CD2 645 -0.561 2.725 1.271 + 44LEU HD21 646 -0.577 2.768 1.360 + 44LEU HD22 647 -0.508 2.787 1.213 + 44LEU HD23 648 -0.649 2.705 1.227 + 44LEU C 649 -0.406 2.294 1.222 + 44LEU O 650 -0.359 2.263 1.332 + 45VAL N 651 -0.501 2.224 1.162 + 45VAL H 652 -0.537 2.256 1.075 + 45VAL CA 653 -0.555 2.103 1.220 + 45VAL HA 654 -0.607 2.128 1.301 + 45VAL CB 655 -0.648 2.035 1.117 + 45VAL HB 656 -0.600 2.025 1.030 + 45VAL CG1 657 -0.689 1.895 1.163 + 45VAL HG11 658 -0.749 1.854 1.094 + 45VAL HG12 659 -0.607 1.839 1.174 + 45VAL HG13 660 -0.737 1.902 1.250 + 45VAL CG2 661 -0.771 2.120 1.097 + 45VAL HG21 662 -0.831 2.077 1.030 + 45VAL HG22 663 -0.819 2.131 1.184 + 45VAL HG23 664 -0.743 2.210 1.063 + 45VAL C 665 -0.438 2.010 1.256 + 45VAL O 666 -0.428 1.965 1.370 + 46HIE N 667 -0.347 1.990 1.160 + 46HIE H 668 -0.360 2.037 1.073 + 46HIE CA 669 -0.229 1.904 1.177 + 46HIE HA 670 -0.268 1.816 1.202 + 46HIE CB 671 -0.146 1.897 1.049 + 46HIE HB1 672 -0.051 1.874 1.072 + 46HIE HB2 673 -0.148 1.986 1.003 + 46HIE CG 674 -0.195 1.795 0.952 + 46HIE ND1 675 -0.316 1.806 0.887 + 46HIE CE1 676 -0.334 1.701 0.810 + 46HIE HE1 677 -0.414 1.684 0.752 + 46HIE NE2 678 -0.229 1.621 0.822 + 46HIE HE2 679 -0.216 1.534 0.774 + 46HIE CD2 680 -0.140 1.678 0.911 + 46HIE HD2 681 -0.052 1.640 0.940 + 46HIE C 682 -0.138 1.949 1.286 + 46HIE O 683 -0.080 1.867 1.357 + 47VAL N 684 -0.117 2.080 1.290 + 47VAL H 685 -0.161 2.139 1.221 + 47VAL CA 686 -0.033 2.141 1.391 + 47VAL HA 687 0.055 2.094 1.386 + 47VAL CB 688 -0.010 2.292 1.362 + 47VAL HB 689 -0.097 2.336 1.340 + 47VAL CG1 690 0.050 2.362 1.482 + 47VAL HG11 691 0.064 2.459 1.461 + 47VAL HG12 692 -0.012 2.353 1.560 + 47VAL HG13 693 0.138 2.320 1.504 + 47VAL CG2 694 0.086 2.305 1.246 + 47VAL HG21 695 0.101 2.402 1.227 + 47VAL HG22 696 0.173 2.261 1.270 + 47VAL HG23 697 0.047 2.260 1.166 + 47VAL C 698 -0.096 2.120 1.527 + 47VAL O 699 -0.027 2.087 1.624 + 48VAL N 700 -0.229 2.133 1.533 + 48VAL H 701 -0.280 2.158 1.451 + 48VAL CA 702 -0.299 2.111 1.657 + 48VAL HA 703 -0.265 2.180 1.721 + 48VAL CB 704 -0.451 2.133 1.640 + 48VAL HB 705 -0.483 2.082 1.561 + 48VAL CG1 706 -0.524 2.084 1.765 + 48VAL HG11 707 -0.622 2.098 1.753 + 48VAL HG12 708 -0.506 1.986 1.778 + 48VAL HG13 709 -0.492 2.135 1.845 + 48VAL CG2 710 -0.481 2.281 1.618 + 48VAL HG21 711 -0.579 2.294 1.608 + 48VAL HG22 712 -0.448 2.334 1.697 + 48VAL HG23 713 -0.434 2.313 1.536 + 48VAL C 714 -0.269 1.968 1.704 + 48VAL O 715 -0.208 1.949 1.809 + 49LYS N 716 -0.297 1.871 1.618 + 49LYS H 717 -0.336 1.894 1.529 + 49LYS CA 718 -0.274 1.731 1.651 + 49LYS HA 719 -0.319 1.719 1.739 + 49LYS CB 720 -0.337 1.641 1.545 + 49LYS HB1 721 -0.300 1.549 1.556 + 49LYS HB2 722 -0.313 1.676 1.454 + 49LYS CG 723 -0.489 1.635 1.557 + 49LYS HG1 724 -0.525 1.729 1.557 + 49LYS HG2 725 -0.513 1.591 1.643 + 49LYS CD 726 -0.554 1.558 1.444 + 49LYS HD1 727 -0.508 1.470 1.433 + 49LYS HD2 728 -0.545 1.611 1.359 + 49LYS CE 729 -0.701 1.535 1.474 + 49LYS HE1 730 -0.745 1.623 1.492 + 49LYS HE2 731 -0.709 1.476 1.554 + 49LYS NZ 732 -0.774 1.470 1.362 + 49LYS HZ1 733 -0.870 1.458 1.388 + 49LYS HZ2 734 -0.768 1.528 1.280 + 49LYS HZ3 735 -0.733 1.381 1.342 + 49LYS C 736 -0.126 1.699 1.670 + 49LYS O 737 -0.092 1.626 1.763 + 50TRP N 738 -0.038 1.759 1.589 + 50TRP H 739 -0.071 1.823 1.520 + 50TRP CA 740 0.106 1.732 1.601 + 50TRP HA 741 0.113 1.633 1.593 + 50TRP CB 742 0.185 1.799 1.488 + 50TRP HB1 743 0.150 1.892 1.476 + 50TRP HB2 744 0.171 1.747 1.404 + 50TRP CG 745 0.334 1.809 1.514 + 50TRP CD1 746 0.428 1.713 1.491 + 50TRP HD1 747 0.408 1.622 1.455 + 50TRP NE1 748 0.553 1.760 1.524 + 50TRP HE1 749 0.639 1.708 1.516 + 50TRP CE2 750 0.542 1.889 1.569 + 50TRP CZ2 751 0.640 1.978 1.612 + 50TRP HZ2 752 0.737 1.952 1.615 + 50TRP CH2 753 0.600 2.104 1.650 + 50TRP HH2 754 0.668 2.170 1.681 + 50TRP CZ3 755 0.465 2.141 1.647 + 50TRP HZ3 756 0.439 2.233 1.675 + 50TRP CE3 757 0.367 2.052 1.605 + 50TRP HE3 758 0.271 2.079 1.603 + 50TRP CD2 759 0.405 1.923 1.564 + 50TRP C 760 0.160 1.775 1.737 + 50TRP O 761 0.235 1.701 1.802 + 51ALA N 762 0.124 1.897 1.776 + 51ALA H 763 0.065 1.951 1.716 + 51ALA CA 764 0.165 1.958 1.904 + 51ALA HA 765 0.265 1.949 1.901 + 51ALA CB 766 0.121 2.104 1.907 + 51ALA HB1 767 0.150 2.145 1.994 + 51ALA HB2 768 0.164 2.154 1.832 + 51ALA HB3 769 0.022 2.109 1.899 + 51ALA C 770 0.118 1.885 2.030 + 51ALA O 771 0.197 1.866 2.125 + 52LYS N 772 -0.011 1.846 2.034 + 52LYS H 773 -0.069 1.867 1.955 + 52LYS CA 774 -0.070 1.774 2.148 + 52LYS HA 775 -0.051 1.835 2.225 + 52LYS CB 776 -0.222 1.757 2.129 + 52LYS HB1 777 -0.248 1.668 2.167 + 52LYS HB2 778 -0.243 1.759 2.032 + 52LYS CG 779 -0.306 1.863 2.198 + 52LYS HG1 780 -0.298 1.948 2.146 + 52LYS HG2 781 -0.270 1.877 2.290 + 52LYS CD 782 -0.453 1.825 2.207 + 52LYS HD1 783 -0.461 1.728 2.230 + 52LYS HD2 784 -0.497 1.842 2.119 + 52LYS CE 785 -0.524 1.909 2.316 + 52LYS HE1 786 -0.521 2.005 2.289 + 52LYS HE2 787 -0.475 1.897 2.402 + 52LYS NZ 788 -0.667 1.872 2.340 + 52LYS HZ1 789 -0.705 1.931 2.412 + 52LYS HZ2 790 -0.719 1.884 2.256 + 52LYS HZ3 791 -0.672 1.776 2.369 + 52LYS C 792 -0.002 1.639 2.177 + 52LYS O 793 -0.023 1.579 2.283 + 53ALA N 794 0.081 1.593 2.084 + 53ALA H 795 0.095 1.646 2.001 + 53ALA CA 796 0.152 1.467 2.099 + 53ALA HA 797 0.107 1.422 2.176 + 53ALA CB 798 0.141 1.384 1.971 + 53ALA HB1 799 0.190 1.298 1.983 + 53ALA HB2 800 0.045 1.365 1.952 + 53ALA HB3 801 0.180 1.435 1.895 + 53ALA C 802 0.299 1.488 2.135 + 53ALA O 803 0.376 1.393 2.137 + 54LEU N 804 0.338 1.613 2.158 + 54LEU H 805 0.271 1.687 2.153 + 54LEU CA 806 0.476 1.644 2.193 + 54LEU HA 807 0.530 1.585 2.132 + 54LEU CB 808 0.506 1.791 2.167 + 54LEU HB1 809 0.585 1.818 2.221 + 54LEU HB2 810 0.426 1.845 2.195 + 54LEU CG 811 0.536 1.824 2.022 + 54LEU HG 812 0.471 1.778 1.961 + 54LEU CD1 813 0.523 1.973 2.002 + 54LEU HD11 814 0.542 1.996 1.907 + 54LEU HD12 815 0.429 2.001 2.025 + 54LEU HD13 816 0.587 2.020 2.062 + 54LEU CD2 817 0.675 1.778 1.988 + 54LEU HD21 818 0.695 1.800 1.893 + 54LEU HD22 819 0.741 1.825 2.047 + 54LEU HD23 820 0.682 1.680 2.002 + 54LEU C 821 0.512 1.609 2.337 + 54LEU O 822 0.430 1.625 2.428 + 55PRO N 823 0.634 1.559 2.359 + 55PRO CD 824 0.735 1.528 2.256 + 55PRO HD1 825 0.783 1.611 2.227 + 55PRO HD2 826 0.693 1.485 2.177 + 55PRO CG 827 0.827 1.434 2.328 + 55PRO HG1 828 0.919 1.436 2.289 + 55PRO HG2 829 0.792 1.340 2.326 + 55PRO CB 830 0.828 1.485 2.466 + 55PRO HB1 831 0.888 1.566 2.473 + 55PRO HB2 832 0.861 1.415 2.529 + 55PRO CA 833 0.682 1.521 2.492 + 55PRO HA 834 0.627 1.447 2.529 + 55PRO C 835 0.672 1.637 2.589 + 55PRO O 836 0.751 1.730 2.583 + 56GLY N 837 0.578 1.628 2.681 + 56GLY H 838 0.516 1.550 2.683 + 56GLY CA 839 0.565 1.734 2.779 + 56GLY HA1 840 0.652 1.782 2.783 + 56GLY HA2 841 0.548 1.690 2.868 + 56GLY C 842 0.454 1.831 2.748 + 56GLY O 843 0.391 1.884 2.840 + 57PHE N 844 0.421 1.847 2.620 + 57PHE H 845 0.466 1.792 2.549 + 57PHE CA 846 0.319 1.942 2.585 + 57PHE HA 847 0.368 2.025 2.611 + 57PHE CB 848 0.284 1.936 2.438 + 57PHE HB1 849 0.239 1.849 2.420 + 57PHE HB2 850 0.369 1.943 2.385 + 57PHE CG 851 0.193 2.047 2.396 + 57PHE CD1 852 0.245 2.169 2.354 + 57PHE HD1 853 0.344 2.183 2.355 + 57PHE CE1 854 0.162 2.272 2.311 + 57PHE HE1 855 0.201 2.359 2.281 + 57PHE CZ 856 0.023 2.254 2.309 + 57PHE HZ 857 -0.037 2.328 2.277 + 57PHE CE2 858 -0.031 2.133 2.351 + 57PHE HE2 859 -0.130 2.119 2.351 + 57PHE CD2 860 0.054 2.030 2.395 + 57PHE HD2 861 0.015 1.943 2.425 + 57PHE C 862 0.190 1.939 2.662 + 57PHE O 863 0.139 2.044 2.700 + 58ARG N 864 0.133 1.819 2.679 + 58ARG H 865 0.180 1.738 2.644 + 58ARG CA 866 0.005 1.804 2.749 + 58ARG HA 867 -0.044 1.882 2.709 + 58ARG CB 868 -0.065 1.671 2.715 + 58ARG HB1 869 -0.112 1.638 2.798 + 58ARG HB2 870 0.004 1.605 2.688 + 58ARG CG 871 -0.169 1.682 2.602 + 58ARG HG1 872 -0.122 1.689 2.514 + 58ARG HG2 873 -0.225 1.764 2.616 + 58ARG CD 874 -0.260 1.561 2.600 + 58ARG HD1 875 -0.293 1.543 2.693 + 58ARG HD2 876 -0.208 1.482 2.568 + 58ARG NE 877 -0.377 1.575 2.513 + 58ARG HE 878 -0.361 1.601 2.418 + 58ARG CZ 879 -0.504 1.557 2.553 + 58ARG NH1 880 -0.532 1.525 2.680 + 58ARG HH11 881 -0.458 1.514 2.746 + 58ARG HH12 882 -0.627 1.512 2.708 + 58ARG NH2 883 -0.603 1.565 2.463 + 58ARG HH21 884 -0.582 1.584 2.367 + 58ARG HH22 885 -0.698 1.551 2.492 + 58ARG C 886 0.006 1.830 2.899 + 58ARG O 887 -0.098 1.814 2.964 + 59ASN N 888 0.121 1.868 2.955 + 59ASN H 889 0.204 1.874 2.899 + 59ASN CA 890 0.129 1.902 3.097 + 59ASN HA 891 0.057 1.848 3.141 + 59ASN CB 892 0.264 1.859 3.160 + 59ASN HB1 893 0.291 1.771 3.120 + 59ASN HB2 894 0.250 1.848 3.259 + 59ASN CG 895 0.378 1.960 3.139 + 59ASN OD1 896 0.361 2.083 3.186 + 59ASN ND2 897 0.484 1.923 3.088 + 59ASN HD21 898 0.496 1.828 3.061 + 59ASN HD22 899 0.558 1.989 3.074 + 59ASN C 900 0.103 2.053 3.114 + 59ASN O 901 0.072 2.099 3.225 + 60LEU N 902 0.119 2.129 3.005 + 60LEU H 903 0.149 2.085 2.920 + 60LEU CA 904 0.096 2.274 3.003 + 60LEU HA 905 0.151 2.310 3.079 + 60LEU CB 906 0.137 2.335 2.869 + 60LEU HB1 907 0.104 2.429 2.871 + 60LEU HB2 908 0.087 2.284 2.799 + 60LEU CG 909 0.282 2.341 2.823 + 60LEU HG 910 0.322 2.249 2.820 + 60LEU CD1 911 0.281 2.403 2.684 + 60LEU HD11 912 0.374 2.409 2.650 + 60LEU HD12 913 0.226 2.346 2.623 + 60LEU HD13 914 0.241 2.495 2.689 + 60LEU CD2 915 0.370 2.422 2.918 + 60LEU HD21 916 0.464 2.424 2.884 + 60LEU HD22 917 0.335 2.516 2.924 + 60LEU HD23 918 0.368 2.381 3.009 + 60LEU C 919 -0.052 2.303 3.023 + 60LEU O 920 -0.137 2.225 2.982 + 61HIE N 921 -0.084 2.420 3.076 + 61HIE H 922 -0.012 2.485 3.101 + 61HIE CA 923 -0.223 2.453 3.099 + 61HIE HA 924 -0.262 2.381 3.156 + 61HIE CB 925 -0.233 2.585 3.172 + 61HIE HB1 926 -0.198 2.657 3.112 + 61HIE HB2 927 -0.177 2.580 3.254 + 61HIE CG 928 -0.372 2.622 3.212 + 61HIE ND1 929 -0.402 2.678 3.334 + 61HIE CE1 930 -0.531 2.705 3.340 + 61HIE HE1 931 -0.579 2.746 3.418 + 61HIE NE2 932 -0.586 2.668 3.226 + 61HIE HE2 933 -0.683 2.677 3.202 + 61HIE CD2 934 -0.489 2.616 3.144 + 61HIE HD2 935 -0.503 2.579 3.052 + 61HIE C 936 -0.297 2.456 2.966 + 61HIE O 937 -0.242 2.498 2.866 + 62VAL N 938 -0.422 2.412 2.965 + 62VAL H 939 -0.463 2.382 3.052 + 62VAL CA 940 -0.502 2.404 2.843 + 62VAL HA 941 -0.451 2.334 2.795 + 62VAL CB 942 -0.650 2.365 2.871 + 62VAL HB 943 -0.654 2.267 2.890 + 62VAL CG1 944 -0.704 2.439 2.994 + 62VAL HG11 945 -0.799 2.412 3.009 + 62VAL HG12 946 -0.650 2.415 3.074 + 62VAL HG13 947 -0.700 2.537 2.978 + 62VAL CG2 948 -0.737 2.396 2.748 + 62VAL HG21 949 -0.832 2.371 2.767 + 62VAL HG22 950 -0.732 2.494 2.727 + 62VAL HG23 951 -0.703 2.344 2.670 + 62VAL C 952 -0.502 2.526 2.756 + 62VAL O 953 -0.489 2.518 2.634 + 63ASP N 954 -0.525 2.640 2.819 + 63ASP H 955 -0.541 2.640 2.917 + 63ASP CA 956 -0.527 2.765 2.745 + 63ASP HA 957 -0.588 2.756 2.667 + 63ASP CB 958 -0.582 2.875 2.834 + 63ASP HB1 959 -0.588 2.960 2.780 + 63ASP HB2 960 -0.520 2.889 2.911 + 63ASP CG 961 -0.719 2.842 2.887 + 63ASP OD1 962 -0.807 2.808 2.803 + 63ASP OD2 963 -0.737 2.841 3.012 + 63ASP C 964 -0.386 2.791 2.697 + 63ASP O 965 -0.366 2.821 2.581 + 64ASP N 966 -0.286 2.767 2.781 + 64ASP H 967 -0.306 2.737 2.875 + 64ASP CA 968 -0.148 2.786 2.739 + 64ASP HA 969 -0.141 2.882 2.711 + 64ASP CB 970 -0.052 2.760 2.854 + 64ASP HB1 971 0.041 2.751 2.816 + 64ASP HB2 972 -0.078 2.674 2.899 + 64ASP CG 973 -0.052 2.871 2.957 + 64ASP OD1 974 -0.117 2.976 2.931 + 64ASP OD2 975 0.012 2.856 3.063 + 64ASP C 976 -0.118 2.693 2.623 + 64ASP O 977 -0.040 2.727 2.535 + 65GLN N 978 -0.182 2.578 2.621 + 65GLN H 979 -0.245 2.555 2.696 + 65GLN CA 980 -0.162 2.483 2.513 + 65GLN HA 981 -0.064 2.463 2.509 + 65GLN CB 982 -0.242 2.356 2.536 + 65GLN HB1 983 -0.260 2.315 2.447 + 65GLN HB2 984 -0.329 2.382 2.579 + 65GLN CG 985 -0.179 2.251 2.623 + 65GLN HG1 986 -0.171 2.286 2.717 + 65GLN HG2 987 -0.088 2.228 2.588 + 65GLN CD 988 -0.266 2.129 2.623 + 65GLN OE1 989 -0.325 2.092 2.724 + 65GLN NE2 990 -0.284 2.070 2.505 + 65GLN HE21 991 -0.240 2.108 2.423 + 65GLN HE22 992 -0.340 1.988 2.498 + 65GLN C 993 -0.218 2.549 2.388 + 65GLN O 994 -0.153 2.556 2.285 + 66MET N 995 -0.342 2.595 2.399 + 66MET H 996 -0.389 2.586 2.487 + 66MET CA 997 -0.411 2.659 2.289 + 66MET HA 998 -0.405 2.594 2.213 + 66MET CB 999 -0.554 2.683 2.330 + 66MET HB1 1000 -0.559 2.771 2.378 + 66MET HB2 1001 -0.582 2.609 2.391 + 66MET CG 1002 -0.653 2.688 2.216 + 66MET HG1 1003 -0.630 2.611 2.157 + 66MET HG2 1004 -0.633 2.774 2.168 + 66MET SD 1005 -0.823 2.681 2.280 + 66MET CE 1006 -0.793 2.644 2.466 + 66MET HE1 1007 -0.881 2.637 2.513 + 66MET HE2 1008 -0.743 2.558 2.476 + 66MET HE3 1009 -0.739 2.718 2.506 + 66MET C 1010 -0.345 2.790 2.245 + 66MET O 1011 -0.350 2.827 2.129 + 67ALA N 1012 -0.278 2.858 2.338 + 67ALA H 1013 -0.273 2.820 2.431 + 67ALA CA 1014 -0.212 2.984 2.311 + 67ALA HA 1015 -0.278 3.033 2.254 + 67ALA CB 1016 -0.184 3.060 2.441 + 67ALA HB1 1017 -0.139 3.147 2.420 + 67ALA HB2 1018 -0.271 3.078 2.487 + 67ALA HB3 1019 -0.126 3.005 2.500 + 67ALA C 1020 -0.082 2.969 2.230 + 67ALA O 1021 -0.075 3.019 2.118 + 68VAL N 1022 0.020 2.900 2.283 + 68VAL H 1023 0.011 2.859 2.374 + 68VAL CA 1024 0.144 2.887 2.207 + 68VAL HA 1025 0.175 2.981 2.203 + 68VAL CB 1026 0.250 2.800 2.276 + 68VAL HB 1027 0.326 2.782 2.213 + 68VAL CG1 1028 0.305 2.871 2.398 + 68VAL HG11 1029 0.374 2.814 2.442 + 68VAL HG12 1030 0.347 2.958 2.370 + 68VAL HG13 1031 0.230 2.890 2.462 + 68VAL CG2 1032 0.192 2.667 2.316 + 68VAL HG21 1033 0.263 2.612 2.361 + 68VAL HG22 1034 0.116 2.682 2.378 + 68VAL HG23 1035 0.160 2.620 2.234 + 68VAL C 1036 0.121 2.835 2.065 + 68VAL O 1037 0.198 2.865 1.975 + 69ILE N 1038 0.013 2.759 2.046 + 69ILE H 1039 -0.045 2.738 2.125 + 69ILE CA 1040 -0.022 2.705 1.915 + 69ILE HA 1041 0.061 2.661 1.880 + 69ILE CB 1042 -0.136 2.599 1.925 + 69ILE HB 1043 -0.206 2.631 1.989 + 69ILE CG2 1044 -0.206 2.580 1.791 + 69ILE HG21 1045 -0.279 2.512 1.800 + 69ILE HG22 1046 -0.246 2.667 1.761 + 69ILE HG23 1047 -0.140 2.549 1.723 + 69ILE CG1 1048 -0.078 2.465 1.975 + 69ILE HG11 1049 -0.006 2.486 2.041 + 69ILE HG12 1050 -0.039 2.418 1.896 + 69ILE CD 1051 -0.179 2.371 2.042 + 69ILE HD1 1052 -0.132 2.287 2.071 + 69ILE HD2 1053 -0.219 2.416 2.122 + 69ILE HD3 1054 -0.252 2.348 1.977 + 69ILE C 1055 -0.062 2.819 1.824 + 69ILE O 1056 0.002 2.845 1.722 + 70GLN N 1057 -0.166 2.893 1.864 + 70GLN H 1058 -0.212 2.869 1.949 + 70GLN CA 1059 -0.213 3.006 1.786 + 70GLN HA 1060 -0.243 2.968 1.698 + 70GLN CB 1061 -0.331 3.072 1.857 + 70GLN HB1 1062 -0.355 3.156 1.809 + 70GLN HB2 1063 -0.304 3.093 1.951 + 70GLN CG 1064 -0.455 2.982 1.862 + 70GLN HG1 1065 -0.426 2.888 1.882 + 70GLN HG2 1066 -0.499 2.984 1.772 + 70GLN CD 1067 -0.557 3.025 1.967 + 70GLN OE1 1068 -0.686 3.006 1.938 + 70GLN NE2 1069 -0.520 3.075 2.073 + 70GLN HE21 1070 -0.422 3.087 2.091 + 70GLN HE22 1071 -0.587 3.104 2.141 + 70GLN C 1072 -0.100 3.108 1.758 + 70GLN O 1073 -0.078 3.143 1.642 + 71TYR N 1074 -0.021 3.143 1.859 + 71TYR H 1075 -0.035 3.102 1.949 + 71TYR CA 1076 0.087 3.239 1.840 + 71TYR HA 1077 0.039 3.314 1.794 + 71TYR CB 1078 0.150 3.282 1.974 + 71TYR HB1 1079 0.223 3.347 1.953 + 71TYR HB2 1080 0.188 3.201 2.017 + 71TYR CG 1081 0.056 3.349 2.075 + 71TYR CD1 1082 -0.052 3.427 2.036 + 71TYR HD1 1083 -0.066 3.445 1.939 + 71TYR CE1 1084 -0.142 3.480 2.130 + 71TYR HE1 1085 -0.219 3.536 2.099 + 71TYR CZ 1086 -0.124 3.456 2.265 + 71TYR OH 1087 -0.218 3.501 2.356 + 71TYR HH 1088 -0.190 3.476 2.448 + 71TYR CE2 1089 -0.016 3.381 2.307 + 71TYR HE2 1090 -0.002 3.364 2.405 + 71TYR CD2 1091 0.074 3.327 2.213 + 71TYR HD2 1092 0.151 3.273 2.244 + 71TYR C 1093 0.198 3.187 1.753 + 71TYR O 1094 0.250 3.261 1.671 + 72SER N 1095 0.235 3.061 1.767 + 72SER H 1096 0.188 3.001 1.832 + 72SER CA 1097 0.346 3.011 1.688 + 72SER HA 1098 0.388 3.098 1.662 + 72SER CB 1099 0.439 2.923 1.773 + 72SER HB1 1100 0.470 2.973 1.853 + 72SER HB2 1101 0.518 2.894 1.719 + 72SER OG 1102 0.376 2.805 1.820 + 72SER HG 1103 0.440 2.752 1.874 + 72SER C 1104 0.313 2.945 1.554 + 72SER O 1105 0.402 2.926 1.471 + 73TRP N 1106 0.185 2.927 1.524 + 73TRP H 1107 0.114 2.960 1.586 + 73TRP CA 1108 0.148 2.859 1.400 + 73TRP HA 1109 0.194 2.771 1.416 + 73TRP CB 1110 -0.003 2.845 1.392 + 73TRP HB1 1111 -0.041 2.847 1.484 + 73TRP HB2 1112 -0.025 2.757 1.349 + 73TRP CG 1113 -0.073 2.949 1.314 + 73TRP CD1 1114 -0.089 3.081 1.346 + 73TRP HD1 1115 -0.055 3.123 1.430 + 73TRP NE1 1116 -0.157 3.146 1.246 + 73TRP HE1 1117 -0.181 3.243 1.246 + 73TRP CE2 1118 -0.188 3.056 1.147 + 73TRP CZ2 1119 -0.256 3.075 1.026 + 73TRP HZ2 1120 -0.291 3.165 0.999 + 73TRP CH2 1121 -0.273 2.964 0.946 + 73TRP HH2 1122 -0.322 2.974 0.859 + 73TRP CZ3 1123 -0.223 2.837 0.983 + 73TRP HZ3 1124 -0.237 2.759 0.922 + 73TRP CE3 1125 -0.156 2.819 1.103 + 73TRP HE3 1126 -0.122 2.729 1.129 + 73TRP CD2 1127 -0.137 2.930 1.187 + 73TRP C 1128 0.210 2.906 1.268 + 73TRP O 1129 0.258 2.825 1.189 + 74MET N 1130 0.218 3.037 1.249 + 74MET H 1131 0.185 3.099 1.320 + 74MET CA 1132 0.275 3.095 1.127 + 74MET HA 1133 0.219 3.057 1.052 + 74MET CB 1134 0.269 3.248 1.131 + 74MET HB1 1135 0.327 3.279 1.206 + 74MET HB2 1136 0.174 3.275 1.149 + 74MET CG 1137 0.315 3.318 1.003 + 74MET HG1 1138 0.404 3.277 0.983 + 74MET HG2 1139 0.327 3.413 1.030 + 74MET SD 1140 0.199 3.299 0.866 + 74MET CE 1141 0.068 3.413 0.913 + 74MET HE1 1142 -0.004 3.412 0.844 + 74MET HE2 1143 0.029 3.385 1.001 + 74MET HE3 1144 0.105 3.506 0.921 + 74MET C 1145 0.419 3.054 1.109 + 74MET O 1146 0.460 3.011 1.002 + 75GLY N 1147 0.495 3.065 1.217 + 75GLY H 1148 0.455 3.097 1.302 + 75GLY CA 1149 0.637 3.031 1.212 + 75GLY HA1 1150 0.677 3.059 1.299 + 75GLY HA2 1151 0.678 3.084 1.138 + 75GLY C 1152 0.663 2.884 1.189 + 75GLY O 1153 0.766 2.846 1.132 + 76LEU N 1154 0.573 2.798 1.237 + 76LEU H 1155 0.494 2.833 1.288 + 76LEU CA 1156 0.590 2.655 1.217 + 76LEU HA 1157 0.682 2.630 1.245 + 76LEU CB 1158 0.490 2.576 1.302 + 76LEU HB1 1159 0.484 2.483 1.263 + 76LEU HB2 1160 0.401 2.620 1.294 + 76LEU CG 1161 0.523 2.563 1.451 + 76LEU HG 1162 0.541 2.653 1.490 + 76LEU CD1 1163 0.406 2.502 1.528 + 76LEU HD11 1164 0.430 2.495 1.624 + 76LEU HD12 1165 0.326 2.561 1.517 + 76LEU HD13 1166 0.386 2.411 1.491 + 76LEU CD2 1167 0.648 2.477 1.469 + 76LEU HD21 1168 0.670 2.469 1.566 + 76LEU HD22 1169 0.632 2.386 1.431 + 76LEU HD23 1170 0.725 2.520 1.421 + 76LEU C 1171 0.563 2.629 1.071 + 76LEU O 1172 0.637 2.557 1.005 + 77MET N 1173 0.457 2.689 1.020 + 77MET H 1174 0.401 2.746 1.079 + 77MET CA 1175 0.419 2.672 0.880 + 77MET HA 1176 0.408 2.574 0.869 + 77MET CB 1177 0.289 2.745 0.853 + 77MET HB1 1178 0.269 2.739 0.756 + 77MET HB2 1179 0.301 2.841 0.879 + 77MET CG 1180 0.173 2.689 0.931 + 77MET HG1 1181 0.173 2.732 1.021 + 77MET HG2 1182 0.189 2.591 0.941 + 77MET SD 1183 0.030 2.727 0.834 + 77MET CE 1184 0.064 2.904 0.804 + 77MET HE1 1185 -0.009 2.943 0.749 + 77MET HE2 1186 0.070 2.952 0.892 + 77MET HE3 1187 0.151 2.913 0.756 + 77MET C 1188 0.525 2.718 0.782 + 77MET O 1189 0.555 2.648 0.686 + 78VAL N 1190 0.583 2.834 0.809 + 78VAL H 1191 0.552 2.884 0.890 + 78VAL CA 1192 0.688 2.892 0.729 + 78VAL HA 1193 0.651 2.897 0.636 + 78VAL CB 1194 0.725 3.030 0.784 + 78VAL HB 1195 0.751 3.024 0.880 + 78VAL CG1 1196 0.842 3.089 0.707 + 78VAL HG11 1197 0.865 3.179 0.745 + 78VAL HG12 1198 0.921 3.028 0.716 + 78VAL HG13 1199 0.818 3.098 0.611 + 78VAL CG2 1200 0.607 3.120 0.774 + 78VAL HG21 1201 0.630 3.210 0.809 + 78VAL HG22 1202 0.579 3.128 0.678 + 78VAL HG23 1203 0.531 3.081 0.827 + 78VAL C 1204 0.811 2.805 0.734 + 78VAL O 1205 0.875 2.779 0.633 + 79PHE N 1206 0.844 2.761 0.854 + 79PHE H 1207 0.788 2.786 0.933 + 79PHE CA 1208 0.961 2.677 0.874 + 79PHE HA 1209 1.036 2.728 0.833 + 79PHE CB 1210 0.982 2.654 1.022 + 79PHE HB1 1211 0.918 2.584 1.054 + 79PHE HB2 1212 0.964 2.739 1.071 + 79PHE CG 1213 1.121 2.608 1.057 + 79PHE CD1 1214 1.229 2.691 1.034 + 79PHE HD1 1215 1.215 2.781 0.991 + 79PHE CE1 1216 1.357 2.653 1.070 + 79PHE HE1 1217 1.434 2.715 1.053 + 79PHE CZ 1218 1.378 2.530 1.129 + 79PHE HZ 1219 1.471 2.502 1.155 + 79PHE CE2 1220 1.271 2.445 1.153 + 79PHE HE2 1221 1.286 2.356 1.196 + 79PHE CD2 1222 1.143 2.485 1.117 + 79PHE HD2 1223 1.066 2.423 1.133 + 79PHE C 1224 0.947 2.540 0.803 + 79PHE O 1225 1.040 2.492 0.738 + 80ALA N 1226 0.831 2.477 0.817 + 80ALA H 1227 0.758 2.520 0.870 + 80ALA CA 1228 0.810 2.348 0.756 + 80ALA HA 1229 0.883 2.287 0.785 + 80ALA CB 1230 0.677 2.290 0.802 + 80ALA HB1 1231 0.664 2.200 0.759 + 80ALA HB2 1232 0.678 2.279 0.902 + 80ALA HB3 1233 0.603 2.351 0.776 + 80ALA C 1234 0.811 2.368 0.605 + 80ALA O 1235 0.883 2.297 0.534 + 81MET N 1236 0.738 2.471 0.559 + 81MET H 1237 0.689 2.527 0.625 + 81MET CA 1238 0.728 2.504 0.417 + 81MET HA 1239 0.682 2.427 0.372 + 81MET CB 1240 0.644 2.630 0.398 + 81MET HB1 1241 0.692 2.706 0.442 + 81MET HB2 1242 0.556 2.616 0.443 + 81MET CG 1243 0.618 2.668 0.254 + 81MET HG1 1244 0.529 2.713 0.256 + 81MET HG2 1245 0.610 2.581 0.206 + 81MET SD 1246 0.744 2.773 0.182 + 81MET CE 1247 0.755 2.895 0.310 + 81MET HE1 1248 0.824 2.964 0.285 + 81MET HE2 1249 0.666 2.940 0.322 + 81MET HE3 1250 0.782 2.852 0.396 + 81MET C 1251 0.865 2.523 0.356 + 81MET O 1252 0.893 2.471 0.249 + 82GLY N 1253 0.951 2.593 0.428 + 82GLY H 1254 0.922 2.632 0.515 + 82GLY CA 1255 1.086 2.614 0.381 + 82GLY HA1 1256 1.132 2.675 0.445 + 82GLY HA2 1257 1.081 2.657 0.291 + 82GLY C 1258 1.163 2.483 0.371 + 82GLY O 1259 1.253 2.468 0.289 + 83TRP N 1260 1.130 2.388 0.458 + 83TRP H 1261 1.060 2.404 0.527 + 83TRP CA 1262 1.198 2.259 0.453 + 83TRP HA 1263 1.295 2.280 0.447 + 83TRP CB 1264 1.172 2.178 0.579 + 83TRP HB1 1265 1.073 2.166 0.590 + 83TRP HB2 1266 1.209 2.227 0.657 + 83TRP CG 1267 1.236 2.040 0.574 + 83TRP CD1 1268 1.174 1.921 0.546 + 83TRP HD1 1269 1.076 1.911 0.525 + 83TRP NE1 1270 1.265 1.819 0.552 + 83TRP HE1 1271 1.244 1.722 0.536 + 83TRP CE2 1272 1.388 1.869 0.582 + 83TRP CZ2 1273 1.511 1.805 0.598 + 83TRP HZ2 1274 1.519 1.705 0.587 + 83TRP CH2 1275 1.621 1.882 0.628 + 83TRP HH2 1276 1.710 1.838 0.639 + 83TRP CZ3 1277 1.610 2.020 0.643 + 83TRP HZ3 1278 1.692 2.073 0.665 + 83TRP CE3 1279 1.488 2.084 0.627 + 83TRP HE3 1280 1.481 2.183 0.638 + 83TRP CD2 1281 1.374 2.009 0.597 + 83TRP C 1282 1.152 2.181 0.329 + 83TRP O 1283 1.234 2.121 0.260 + 84ARG N 1284 1.021 2.179 0.304 + 84ARG H 1285 0.959 2.226 0.366 + 84ARG CA 1286 0.968 2.110 0.186 + 84ARG HA 1287 0.996 2.014 0.196 + 84ARG CB 1288 0.816 2.119 0.180 + 84ARG HB1 1289 0.786 2.079 0.093 + 84ARG HB2 1290 0.790 2.215 0.183 + 84ARG CG 1291 0.744 2.046 0.292 + 84ARG HG1 1292 0.761 2.094 0.378 + 84ARG HG2 1293 0.779 1.953 0.298 + 84ARG CD 1294 0.594 2.043 0.265 + 84ARG HD1 1295 0.546 2.000 0.342 + 84ARG HD2 1296 0.576 1.992 0.181 + 84ARG NE 1297 0.538 2.177 0.248 + 84ARG HE 1298 0.527 2.212 0.155 + 84ARG CZ 1299 0.501 2.257 0.349 + 84ARG NH1 1300 0.513 2.217 0.476 + 84ARG HH11 1301 0.550 2.127 0.497 + 84ARG HH12 1302 0.485 2.278 0.551 + 84ARG NH2 1303 0.454 2.378 0.322 + 84ARG HH21 1304 0.446 2.409 0.228 + 84ARG HH22 1305 0.426 2.439 0.397 + 84ARG C 1306 1.026 2.174 0.060 + 84ARG O 1307 1.052 2.105 -0.038 + 85SER N 1308 1.044 2.306 0.062 + 85SER H 1309 1.019 2.358 0.144 + 85SER CA 1310 1.100 2.373 -0.052 + 85SER HA 1311 1.048 2.337 -0.130 + 85SER CB 1312 1.080 2.523 -0.044 + 85SER HB1 1313 1.121 2.569 -0.123 + 85SER HB2 1314 1.119 2.560 0.040 + 85SER OG 1315 0.941 2.551 -0.045 + 85SER HG 1316 0.927 2.650 -0.040 + 85SER C 1317 1.245 2.340 -0.071 + 85SER O 1318 1.297 2.354 -0.181 + 86PHE N 1319 1.311 2.294 0.034 + 86PHE H 1320 1.264 2.284 0.122 + 86PHE CA 1321 1.452 2.257 0.022 + 86PHE HA 1322 1.488 2.324 -0.043 + 86PHE CB 1323 1.524 2.270 0.156 + 86PHE HB1 1324 1.474 2.217 0.225 + 86PHE HB2 1325 1.525 2.367 0.183 + 86PHE CG 1326 1.667 2.220 0.154 + 86PHE CD1 1327 1.760 2.275 0.064 + 86PHE HD1 1328 1.731 2.346 0.000 + 86PHE CE1 1329 1.892 2.231 0.064 + 86PHE HE1 1330 1.958 2.271 -0.001 + 86PHE CZ 1331 1.933 2.131 0.153 + 86PHE HZ 1332 2.028 2.100 0.153 + 86PHE CE2 1333 1.841 2.076 0.243 + 86PHE HE2 1334 1.870 2.005 0.308 + 86PHE CD2 1335 1.709 2.120 0.242 + 86PHE HD2 1336 1.643 2.080 0.306 + 86PHE C 1337 1.471 2.115 -0.032 + 86PHE O 1338 1.552 2.092 -0.121 + 87THR N 1339 1.395 2.021 0.023 + 87THR H 1340 1.329 2.046 0.094 + 87THR CA 1341 1.405 1.882 -0.020 + 87THR HA 1342 1.503 1.878 -0.040 + 87THR CB 1343 1.360 1.783 0.093 + 87THR HB 1344 1.367 1.688 0.064 + 87THR CG2 1345 1.441 1.803 0.219 + 87THR HG21 1346 1.410 1.739 0.289 + 87THR HG22 1347 1.537 1.787 0.199 + 87THR HG23 1348 1.428 1.897 0.252 + 87THR OG1 1349 1.222 1.806 0.124 + 87THR HG1 1350 1.193 1.742 0.197 + 87THR C 1351 1.329 1.847 -0.148 + 87THR O 1352 1.355 1.743 -0.207 + 88ASN N 1353 1.236 1.934 -0.191 + 88ASN H 1354 1.222 2.020 -0.142 + 88ASN CA 1355 1.154 1.904 -0.310 + 88ASN HA 1356 1.187 1.812 -0.327 + 88ASN CB 1357 1.002 1.912 -0.277 + 88ASN HB1 1358 0.951 1.911 -0.363 + 88ASN HB2 1359 0.984 1.999 -0.230 + 88ASN CG 1360 0.950 1.796 -0.187 + 88ASN OD1 1361 1.012 1.691 -0.176 + 88ASN ND2 1362 0.835 1.817 -0.123 + 88ASN HD21 1363 0.787 1.904 -0.135 + 88ASN HD22 1364 0.797 1.746 -0.064 + 88ASN C 1365 1.182 1.983 -0.439 + 88ASN O 1366 1.171 1.926 -0.548 + 89VAL N 1367 1.215 2.112 -0.429 + 89VAL H 1368 1.222 2.152 -0.338 + 89VAL CA 1369 1.243 2.196 -0.547 + 89VAL HA 1370 1.254 2.128 -0.619 + 89VAL CB 1371 1.124 2.294 -0.576 + 89VAL HB 1372 1.140 2.342 -0.662 + 89VAL CG1 1373 0.993 2.218 -0.589 + 89VAL HG11 1374 0.918 2.282 -0.607 + 89VAL HG12 1375 1.000 2.153 -0.665 + 89VAL HG13 1376 0.974 2.168 -0.504 + 89VAL CG2 1377 1.112 2.400 -0.466 + 89VAL HG21 1378 1.036 2.461 -0.486 + 89VAL HG22 1379 1.097 2.355 -0.378 + 89VAL HG23 1380 1.197 2.453 -0.462 + 89VAL C 1381 1.373 2.278 -0.537 + 89VAL O 1382 1.390 2.379 -0.605 + 90ASN N 1383 1.468 2.227 -0.458 + 90ASN H 1384 1.449 2.140 -0.412 + 90ASN CA 1385 1.598 2.292 -0.434 + 90ASN HA 1386 1.622 2.253 -0.345 + 90ASN CB 1387 1.703 2.250 -0.539 + 90ASN HB1 1388 1.701 2.316 -0.614 + 90ASN HB2 1389 1.679 2.159 -0.574 + 90ASN CG 1390 1.844 2.244 -0.481 + 90ASN OD1 1391 1.868 2.285 -0.368 + 90ASN ND2 1392 1.937 2.191 -0.559 + 90ASN HD21 1393 1.913 2.157 -0.650 + 90ASN HD22 1394 2.031 2.184 -0.527 + 90ASN C 1395 1.594 2.445 -0.414 + 90ASN O 1396 1.667 2.519 -0.480 + 91SER N 1397 1.500 2.488 -0.328 + 91SER H 1398 1.440 2.418 -0.289 + 91SER CA 1399 1.476 2.627 -0.285 + 91SER HA 1400 1.390 2.610 -0.237 + 91SER CB 1401 1.594 2.677 -0.199 + 91SER HB1 1402 1.580 2.772 -0.173 + 91SER HB2 1403 1.680 2.669 -0.250 + 91SER OG 1404 1.608 2.602 -0.080 + 91SER HG 1405 1.685 2.637 -0.027 + 91SER C 1406 1.438 2.735 -0.385 + 91SER O 1407 1.407 2.847 -0.344 + 92ARG N 1408 1.439 2.704 -0.514 + 92ARG H 1409 1.463 2.612 -0.544 + 92ARG CA 1410 1.404 2.806 -0.611 + 92ARG HA 1411 1.456 2.887 -0.582 + 92ARG CB 1412 1.449 2.766 -0.751 + 92ARG HB1 1413 1.549 2.768 -0.755 + 92ARG HB2 1414 1.411 2.830 -0.817 + 92ARG CG 1415 1.405 2.628 -0.788 + 92ARG HG1 1416 1.315 2.612 -0.746 + 92ARG HG2 1417 1.471 2.563 -0.753 + 92ARG CD 1418 1.393 2.609 -0.938 + 92ARG HD1 1419 1.483 2.604 -0.980 + 92ARG HD2 1420 1.341 2.685 -0.979 + 92ARG NE 1421 1.321 2.485 -0.964 + 92ARG HE 1422 1.235 2.490 -1.013 + 92ARG CZ 1423 1.364 2.365 -0.925 + 92ARG NH1 1424 1.480 2.353 -0.860 + 92ARG HH11 1425 1.535 2.434 -0.840 + 92ARG HH12 1426 1.512 2.263 -0.831 + 92ARG NH2 1427 1.285 2.258 -0.939 + 92ARG HH21 1428 1.194 2.269 -0.979 + 92ARG HH22 1429 1.317 2.168 -0.910 + 92ARG C 1430 1.255 2.842 -0.607 + 92ARG O 1431 1.219 2.956 -0.635 + 93MET N 1432 1.170 2.745 -0.571 + 93MET H 1433 1.206 2.654 -0.549 + 93MET CA 1434 1.026 2.770 -0.562 + 93MET HA 1435 1.014 2.866 -0.585 + 93MET CB 1436 0.950 2.683 -0.661 + 93MET HB1 1437 0.852 2.704 -0.654 + 93MET HB2 1438 0.965 2.587 -0.638 + 93MET CG 1439 0.993 2.704 -0.803 + 93MET HG1 1440 1.090 2.683 -0.806 + 93MET HG2 1441 0.978 2.801 -0.822 + 93MET SD 1442 0.898 2.599 -0.910 + 93MET CE 1443 1.000 2.456 -0.911 + 93MET HE1 1444 0.958 2.386 -0.969 + 93MET HE2 1445 1.090 2.479 -0.947 + 93MET HE3 1446 1.009 2.421 -0.818 + 93MET C 1447 0.974 2.742 -0.422 + 93MET O 1448 1.045 2.682 -0.341 + 94LEU N 1449 0.853 2.786 -0.393 + 94LEU H 1450 0.800 2.835 -0.462 + 94LEU CA 1451 0.795 2.764 -0.261 + 94LEU HA 1452 0.872 2.735 -0.204 + 94LEU CB 1453 0.734 2.891 -0.205 + 94LEU HB1 1454 0.691 2.870 -0.117 + 94LEU HB2 1455 0.665 2.924 -0.269 + 94LEU CG 1456 0.837 3.002 -0.183 + 94LEU HG 1457 0.876 3.032 -0.270 + 94LEU CD1 1458 0.767 3.118 -0.117 + 94LEU HD11 1459 0.833 3.192 -0.102 + 94LEU HD12 1460 0.693 3.150 -0.176 + 94LEU HD13 1461 0.729 3.088 -0.029 + 94LEU CD2 1462 0.950 2.953 -0.095 + 94LEU HD21 1463 1.016 3.027 -0.082 + 94LEU HD22 1464 0.913 2.924 -0.007 + 94LEU HD23 1465 0.995 2.876 -0.139 + 94LEU C 1466 0.690 2.655 -0.266 + 94LEU O 1467 0.582 2.674 -0.324 + 95TYR N 1468 0.725 2.542 -0.203 + 95TYR H 1469 0.813 2.540 -0.157 + 95TYR CA 1470 0.642 2.421 -0.196 + 95TYR HA 1471 0.591 2.421 -0.282 + 95TYR CB 1472 0.732 2.297 -0.183 + 95TYR HB1 1473 0.756 2.286 -0.087 + 95TYR HB2 1474 0.815 2.313 -0.236 + 95TYR CG 1475 0.671 2.164 -0.231 + 95TYR CD1 1476 0.570 2.100 -0.158 + 95TYR HD1 1477 0.535 2.143 -0.074 + 95TYR CE1 1478 0.516 1.977 -0.200 + 95TYR HE1 1479 0.444 1.933 -0.146 + 95TYR CZ 1480 0.563 1.917 -0.315 + 95TYR OH 1481 0.507 1.799 -0.356 + 95TYR HH 1482 0.551 1.769 -0.440 + 95TYR CE2 1483 0.664 1.978 -0.390 + 95TYR HE2 1484 0.698 1.934 -0.473 + 95TYR CD2 1485 0.717 2.102 -0.348 + 95TYR HD2 1486 0.789 2.145 -0.402 + 95TYR C 1487 0.541 2.424 -0.084 + 95TYR O 1488 0.550 2.349 0.013 + 96PHE N 1489 0.444 2.513 -0.096 + 96PHE H 1490 0.443 2.574 -0.175 + 96PHE CA 1491 0.341 2.522 0.004 + 96PHE HA 1492 0.387 2.544 0.090 + 96PHE CB 1493 0.244 2.635 -0.032 + 96PHE HB1 1494 0.166 2.632 0.030 + 96PHE HB2 1495 0.213 2.622 -0.126 + 96PHE CG 1496 0.305 2.770 -0.023 + 96PHE CD1 1497 0.357 2.814 0.098 + 96PHE HD1 1498 0.352 2.756 0.178 + 96PHE CE1 1499 0.417 2.938 0.108 + 96PHE HE1 1500 0.454 2.969 0.195 + 96PHE CZ 1501 0.425 3.020 -0.003 + 96PHE HZ 1502 0.468 3.110 0.003 + 96PHE CE2 1503 0.373 2.976 -0.124 + 96PHE HE2 1504 0.378 3.035 -0.204 + 96PHE CD2 1505 0.313 2.851 -0.133 + 96PHE HD2 1506 0.275 2.820 -0.220 + 96PHE C 1507 0.268 2.386 0.016 + 96PHE O 1508 0.251 2.333 0.126 + 97ALA N 1509 0.231 2.329 -0.098 + 97ALA H 1510 0.253 2.375 -0.183 + 97ALA CA 1511 0.161 2.200 -0.105 + 97ALA HA 1512 0.189 2.143 -0.028 + 97ALA CB 1513 0.010 2.223 -0.096 + 97ALA HB1 1514 -0.037 2.135 -0.101 + 97ALA HB2 1515 -0.011 2.268 -0.009 + 97ALA HB3 1516 -0.019 2.281 -0.172 + 97ALA C 1517 0.197 2.134 -0.239 + 97ALA O 1518 0.245 2.202 -0.329 + 98PRO N 1519 0.177 2.002 -0.253 + 98PRO CD 1520 0.124 1.900 -0.162 + 98PRO HD1 1521 0.024 1.894 -0.168 + 98PRO HD2 1522 0.150 1.920 -0.067 + 98PRO CG 1523 0.190 1.776 -0.213 + 98PRO HG1 1524 0.144 1.693 -0.181 + 98PRO HG2 1525 0.287 1.773 -0.188 + 98PRO CB 1526 0.172 1.795 -0.360 + 98PRO HB1 1527 0.077 1.779 -0.387 + 98PRO HB2 1528 0.232 1.733 -0.411 + 98PRO CA 1529 0.212 1.941 -0.381 + 98PRO HA 1530 0.309 1.954 -0.403 + 98PRO C 1531 0.136 2.004 -0.497 + 98PRO O 1532 0.189 2.014 -0.608 + 99ASP N 1533 0.013 2.048 -0.471 + 99ASP H 1534 -0.025 2.037 -0.379 + 99ASP CA 1535 -0.068 2.112 -0.574 + 99ASP HA 1536 -0.017 2.091 -0.657 + 99ASP CB 1537 -0.207 2.049 -0.578 + 99ASP HB1 1538 -0.198 1.950 -0.596 + 99ASP HB2 1539 -0.260 2.090 -0.652 + 99ASP CG 1540 -0.283 2.067 -0.451 + 99ASP OD1 1541 -0.221 2.062 -0.343 + 99ASP OD2 1542 -0.407 2.084 -0.457 + 99ASP C 1543 -0.077 2.267 -0.564 + 99ASP O 1544 -0.162 2.331 -0.629 + 100LEU N 1545 0.015 2.326 -0.489 + 100LEU H 1546 0.083 2.269 -0.443 + 100LEU CA 1547 0.020 2.470 -0.472 + 100LEU HA 1548 -0.022 2.512 -0.553 + 100LEU CB 1549 -0.057 2.511 -0.345 + 100LEU HB1 1550 -0.017 2.460 -0.269 + 100LEU HB2 1551 -0.152 2.481 -0.358 + 100LEU CG 1552 -0.063 2.658 -0.300 + 100LEU HG 1553 0.029 2.694 -0.286 + 100LEU CD1 1554 -0.133 2.739 -0.406 + 100LEU HD11 1555 -0.137 2.835 -0.378 + 100LEU HD12 1556 -0.082 2.732 -0.492 + 100LEU HD13 1557 -0.226 2.704 -0.419 + 100LEU CD2 1558 -0.138 2.670 -0.170 + 100LEU HD21 1559 -0.141 2.766 -0.142 + 100LEU HD22 1560 -0.231 2.636 -0.182 + 100LEU HD23 1561 -0.091 2.616 -0.100 + 100LEU C 1562 0.166 2.508 -0.456 + 100LEU O 1563 0.214 2.521 -0.344 + 101VAL N 1564 0.239 2.518 -0.568 + 101VAL H 1565 0.197 2.497 -0.656 + 101VAL CA 1566 0.380 2.557 -0.562 + 101VAL HA 1567 0.401 2.561 -0.464 + 101VAL CB 1568 0.473 2.457 -0.632 + 101VAL HB 1569 0.448 2.449 -0.729 + 101VAL CG1 1570 0.618 2.505 -0.622 + 101VAL HG11 1571 0.678 2.439 -0.667 + 101VAL HG12 1572 0.627 2.594 -0.665 + 101VAL HG13 1573 0.644 2.512 -0.525 + 101VAL CG2 1574 0.458 2.321 -0.569 + 101VAL HG21 1575 0.519 2.256 -0.615 + 101VAL HG22 1576 0.482 2.326 -0.472 + 101VAL HG23 1577 0.363 2.290 -0.578 + 101VAL C 1578 0.395 2.693 -0.629 + 101VAL O 1579 0.335 2.719 -0.734 + 102PHE N 1580 0.473 2.781 -0.567 + 102PHE H 1581 0.518 2.756 -0.481 + 102PHE CA 1582 0.493 2.912 -0.623 + 102PHE HA 1583 0.415 2.919 -0.685 + 102PHE CB 1584 0.494 3.020 -0.515 + 102PHE HB1 1585 0.544 3.099 -0.548 + 102PHE HB2 1586 0.539 2.983 -0.433 + 102PHE CG 1587 0.358 3.065 -0.475 + 102PHE CD1 1588 0.249 2.980 -0.490 + 102PHE HD1 1589 0.262 2.889 -0.528 + 102PHE CE1 1590 0.122 3.021 -0.451 + 102PHE HE1 1591 0.044 2.959 -0.463 + 102PHE CZ 1592 0.103 3.148 -0.398 + 102PHE HZ 1593 0.011 3.177 -0.370 + 102PHE CE2 1594 0.212 3.233 -0.383 + 102PHE HE2 1595 0.199 3.325 -0.345 + 102PHE CD2 1596 0.339 3.192 -0.422 + 102PHE HD2 1597 0.417 3.253 -0.411 + 102PHE C 1598 0.618 2.928 -0.704 + 102PHE O 1599 0.729 2.915 -0.653 + 103ASN N 1600 0.599 2.940 -0.835 + 103ASN H 1601 0.507 2.930 -0.873 + 103ASN CA 1602 0.711 2.967 -0.922 + 103ASN HA 1603 0.793 2.916 -0.895 + 103ASN CB 1604 0.683 2.927 -1.069 + 103ASN HB1 1605 0.705 2.830 -1.080 + 103ASN HB2 1606 0.742 2.981 -1.129 + 103ASN CG 1607 0.538 2.949 -1.111 + 103ASN OD1 1608 0.466 3.031 -1.055 + 103ASN ND2 1609 0.496 2.874 -1.209 + 103ASN HD21 1610 0.557 2.807 -1.251 + 103ASN HD22 1611 0.402 2.883 -1.242 + 103ASN C 1612 0.718 3.120 -0.907 + 103ASN O 1613 0.634 3.178 -0.835 + 104GLU N 1614 0.817 3.184 -0.969 + 104GLU H 1615 0.884 3.132 -1.023 + 104GLU CA 1616 0.826 3.329 -0.961 + 104GLU HA 1617 0.832 3.344 -0.862 + 104GLU CB 1618 0.954 3.382 -1.027 + 104GLU HB1 1619 0.941 3.479 -1.047 + 104GLU HB2 1620 0.968 3.331 -1.113 + 104GLU CG 1621 1.081 3.366 -0.940 + 104GLU HG1 1622 1.130 3.284 -0.970 + 104GLU HG2 1623 1.053 3.355 -0.845 + 104GLU CD 1624 1.179 3.485 -0.948 + 104GLU OE1 1625 1.172 3.566 -1.043 + 104GLU OE2 1626 1.265 3.497 -0.858 + 104GLU C 1627 0.701 3.400 -1.014 + 104GLU O 1628 0.661 3.502 -0.958 + 105TYR N 1629 0.635 3.345 -1.116 + 105TYR H 1630 0.668 3.261 -1.158 + 105TYR CA 1631 0.515 3.412 -1.166 + 105TYR HA 1632 0.546 3.503 -1.191 + 105TYR CB 1633 0.456 3.342 -1.291 + 105TYR HB1 1634 0.439 3.247 -1.268 + 105TYR HB2 1635 0.524 3.348 -1.364 + 105TYR CG 1636 0.327 3.403 -1.342 + 105TYR CD1 1637 0.325 3.528 -1.406 + 105TYR HD1 1638 0.411 3.575 -1.424 + 105TYR CE1 1639 0.204 3.588 -1.446 + 105TYR HE1 1640 0.205 3.678 -1.491 + 105TYR CZ 1641 0.083 3.523 -1.422 + 105TYR OH 1642 -0.036 3.582 -1.460 + 105TYR HH 1643 -0.112 3.522 -1.435 + 105TYR CE2 1644 0.083 3.399 -1.360 + 105TYR HE2 1645 -0.003 3.352 -1.343 + 105TYR CD2 1646 0.204 3.340 -1.320 + 105TYR HD2 1647 0.203 3.250 -1.275 + 105TYR C 1648 0.409 3.421 -1.056 + 105TYR O 1649 0.349 3.527 -1.039 + 106ARG N 1650 0.386 3.314 -0.982 + 106ARG H 1651 0.439 3.230 -0.999 + 106ARG CA 1652 0.286 3.315 -0.875 + 106ARG HA 1653 0.206 3.353 -0.920 + 106ARG CB 1654 0.258 3.175 -0.825 + 106ARG HB1 1655 0.239 3.178 -0.727 + 106ARG HB2 1656 0.338 3.117 -0.842 + 106ARG CG 1657 0.142 3.112 -0.892 + 106ARG HG1 1658 0.127 3.155 -0.981 + 106ARG HG2 1659 0.060 3.123 -0.836 + 106ARG CD 1660 0.174 2.967 -0.910 + 106ARG HD1 1661 0.197 2.926 -0.822 + 106ARG HD2 1662 0.250 2.956 -0.974 + 106ARG NE 1663 0.059 2.897 -0.964 + 106ARG HE 1664 -0.006 2.949 -1.020 + 106ARG CZ 1665 0.034 2.768 -0.945 + 106ARG NH1 1666 0.118 2.695 -0.872 + 106ARG HH11 1667 0.200 2.738 -0.832 + 106ARG HH12 1668 0.100 2.598 -0.857 + 106ARG NH2 1669 -0.075 2.714 -0.995 + 106ARG HH21 1670 -0.139 2.770 -1.048 + 106ARG HH22 1671 -0.094 2.616 -0.981 + 106ARG C 1672 0.322 3.404 -0.758 + 106ARG O 1673 0.233 3.470 -0.703 + 107MET N 1674 0.449 3.402 -0.717 + 107MET H 1675 0.514 3.341 -0.762 + 107MET CA 1676 0.495 3.488 -0.607 + 107MET HA 1677 0.456 3.451 -0.523 + 107MET CB 1678 0.649 3.484 -0.598 + 107MET HB1 1679 0.679 3.565 -0.547 + 107MET HB2 1680 0.686 3.486 -0.690 + 107MET CG 1681 0.705 3.362 -0.528 + 107MET HG1 1682 0.652 3.285 -0.564 + 107MET HG2 1683 0.682 3.376 -0.431 + 107MET SD 1684 0.881 3.342 -0.554 + 107MET CE 1685 0.944 3.497 -0.497 + 107MET HE1 1686 1.044 3.498 -0.507 + 107MET HE2 1687 0.905 3.571 -0.551 + 107MET HE3 1688 0.920 3.509 -0.401 + 107MET C 1689 0.450 3.633 -0.633 + 107MET O 1690 0.412 3.707 -0.542 + 108HIE N 1691 0.448 3.670 -0.761 + 108HIE H 1692 0.478 3.603 -0.829 + 108HIE CA 1693 0.407 3.801 -0.807 + 108HIE HA 1694 0.431 3.860 -0.730 + 108HIE CB 1695 0.480 3.835 -0.935 + 108HIE HB1 1696 0.456 3.768 -1.005 + 108HIE HB2 1697 0.579 3.831 -0.918 + 108HIE CG 1698 0.449 3.971 -0.987 + 108HIE ND1 1699 0.333 3.999 -1.056 + 108HIE CE1 1700 0.330 4.127 -1.088 + 108HIE HE1 1701 0.257 4.173 -1.138 + 108HIE NE2 1702 0.441 4.183 -1.042 + 108HIE HE2 1703 0.465 4.280 -1.052 + 108HIE CD2 1704 0.517 4.088 -0.979 + 108HIE HD2 1705 0.605 4.102 -0.935 + 108HIE C 1706 0.257 3.814 -0.831 + 108HIE O 1707 0.197 3.915 -0.799 + 109LYS N 1708 0.196 3.714 -0.894 + 109LYS H 1709 0.249 3.634 -0.922 + 109LYS CA 1710 0.054 3.721 -0.922 + 109LYS HA 1711 0.041 3.808 -0.970 + 109LYS CB 1712 0.013 3.604 -1.013 + 109LYS HB1 1713 0.004 3.522 -0.956 + 109LYS HB2 1714 0.085 3.590 -1.081 + 109LYS CG 1715 -0.119 3.623 -1.087 + 109LYS HG1 1716 -0.193 3.635 -1.020 + 109LYS HG2 1717 -0.137 3.542 -1.142 + 109LYS CD 1718 -0.116 3.746 -1.179 + 109LYS HD1 1719 -0.145 3.718 -1.271 + 109LYS HD2 1720 -0.022 3.781 -1.183 + 109LYS CE 1721 -0.209 3.859 -1.130 + 109LYS HE1 1722 -0.181 3.945 -1.172 + 109LYS HE2 1723 -0.202 3.867 -1.031 + 109LYS NZ 1724 -0.352 3.836 -1.163 + 109LYS HZ1 1725 -0.407 3.913 -1.129 + 109LYS HZ2 1726 -0.363 3.830 -1.263 + 109LYS HZ3 1727 -0.383 3.751 -1.121 + 109LYS C 1728 -0.028 3.724 -0.792 + 109LYS O 1729 -0.136 3.783 -0.787 + 110SER N 1730 0.025 3.662 -0.687 + 110SER H 1731 0.114 3.617 -0.697 + 110SER CA 1732 -0.043 3.655 -0.557 + 110SER HA 1733 -0.140 3.644 -0.579 + 110SER CB 1734 0.012 3.540 -0.476 + 110SER HB1 1735 0.013 3.455 -0.530 + 110SER HB2 1736 -0.042 3.525 -0.393 + 110SER OG 1737 0.145 3.572 -0.439 + 110SER HG 1738 0.183 3.496 -0.385 + 110SER C 1739 -0.019 3.781 -0.476 + 110SER O 1740 -0.083 3.802 -0.373 + 111ARG N 1741 0.084 3.855 -0.514 + 111ARG H 1742 0.138 3.823 -0.592 + 111ARG CA 1743 0.124 3.980 -0.449 + 111ARG HA 1744 0.197 4.011 -0.510 + 111ARG CB 1745 0.008 4.080 -0.446 + 111ARG HB1 1746 0.040 4.165 -0.404 + 111ARG HB2 1747 -0.066 4.041 -0.391 + 111ARG CG 1748 -0.047 4.112 -0.584 + 111ARG HG1 1749 -0.081 4.029 -0.627 + 111ARG HG2 1750 0.025 4.151 -0.641 + 111ARG CD 1751 -0.160 4.212 -0.573 + 111ARG HD1 1752 -0.123 4.304 -0.565 + 111ARG HD2 1753 -0.216 4.191 -0.493 + 111ARG NE 1754 -0.247 4.209 -0.691 + 111ARG HE 1755 -0.260 4.121 -0.737 + 111ARG CZ 1756 -0.310 4.315 -0.740 + 111ARG NH1 1757 -0.294 4.434 -0.682 + 111ARG HH11 1758 -0.234 4.443 -0.602 + 111ARG HH12 1759 -0.341 4.514 -0.719 + 111ARG NH2 1760 -0.391 4.301 -0.843 + 111ARG HH21 1761 -0.406 4.210 -0.883 + 111ARG HH22 1762 -0.439 4.380 -0.880 + 111ARG C 1763 0.190 3.967 -0.311 + 111ARG O 1764 0.180 4.058 -0.228 + 112MET N 1765 0.260 3.855 -0.290 + 112MET H 1766 0.263 3.785 -0.361 + 112MET CA 1767 0.332 3.833 -0.165 + 112MET HA 1768 0.310 3.909 -0.103 + 112MET CB 1769 0.295 3.701 -0.101 + 112MET HB1 1770 0.351 3.691 -0.018 + 112MET HB2 1771 0.317 3.629 -0.165 + 112MET CG 1772 0.153 3.683 -0.060 + 112MET HG1 1773 0.104 3.652 -0.141 + 112MET HG2 1774 0.119 3.773 -0.032 + 112MET SD 1775 0.155 3.562 0.075 + 112MET CE 1776 0.262 3.429 0.001 + 112MET HE1 1777 0.271 3.354 0.066 + 112MET HE2 1778 0.219 3.395 -0.083 + 112MET HE3 1779 0.352 3.466 -0.021 + 112MET C 1780 0.477 3.821 -0.205 + 112MET O 1781 0.559 3.769 -0.131 + 113TYR N 1782 0.509 3.871 -0.323 + 113TYR H 1783 0.439 3.917 -0.377 + 113TYR CA 1784 0.643 3.861 -0.374 + 113TYR HA 1785 0.649 3.763 -0.393 + 113TYR CB 1786 0.658 3.943 -0.502 + 113TYR HB1 1787 0.669 4.039 -0.478 + 113TYR HB2 1788 0.576 3.931 -0.558 + 113TYR CG 1789 0.778 3.899 -0.582 + 113TYR CD1 1790 0.906 3.933 -0.540 + 113TYR HD1 1791 0.918 3.991 -0.459 + 113TYR CE1 1792 1.018 3.889 -0.607 + 113TYR HE1 1793 1.109 3.914 -0.574 + 113TYR CZ 1794 1.005 3.810 -0.719 + 113TYR OH 1795 1.121 3.768 -0.783 + 113TYR HH 1796 1.096 3.712 -0.862 + 113TYR CE2 1797 0.878 3.776 -0.764 + 113TYR HE2 1798 0.867 3.719 -0.846 + 113TYR CD2 1799 0.765 3.820 -0.695 + 113TYR HD2 1800 0.674 3.795 -0.728 + 113TYR C 1801 0.753 3.892 -0.275 + 113TYR O 1802 0.850 3.817 -0.268 + 114SER N 1803 0.742 4.001 -0.199 + 114SER H 1804 0.661 4.060 -0.207 + 114SER CA 1805 0.849 4.035 -0.101 + 114SER HA 1806 0.932 4.026 -0.156 + 114SER CB 1807 0.836 4.178 -0.047 + 114SER HB1 1808 0.859 4.245 -0.118 + 114SER HB2 1809 0.897 4.192 0.031 + 114SER OG 1810 0.704 4.205 -0.004 + 114SER HG 1811 0.699 4.299 0.030 + 114SER C 1812 0.860 3.936 0.016 + 114SER O 1813 0.970 3.901 0.060 + 115GLN N 1814 0.745 3.890 0.065 + 115GLN H 1815 0.658 3.922 0.028 + 115GLN CA 1816 0.749 3.795 0.174 + 115GLN HA 1817 0.807 3.833 0.246 + 115GLN CB 1818 0.610 3.772 0.232 + 115GLN HB1 1819 0.615 3.695 0.296 + 115GLN HB2 1820 0.548 3.749 0.157 + 115GLN CG 1821 0.554 3.891 0.306 + 115GLN HG1 1822 0.624 3.926 0.368 + 115GLN HG2 1823 0.474 3.862 0.358 + 115GLN CD 1824 0.511 4.004 0.214 + 115GLN OE1 1825 0.450 3.983 0.108 + 115GLN NE2 1826 0.543 4.126 0.254 + 115GLN HE21 1827 0.592 4.139 0.340 + 115GLN HE22 1828 0.518 4.205 0.198 + 115GLN C 1829 0.804 3.666 0.116 + 115GLN O 1830 0.898 3.608 0.171 + 116CYS N 1831 0.753 3.630 -0.002 + 116CYS H 1832 0.684 3.688 -0.044 + 116CYS CA 1833 0.794 3.508 -0.071 + 116CYS HA 1834 0.766 3.433 -0.012 + 116CYS CB 1835 0.724 3.499 -0.207 + 116CYS HB1 1836 0.781 3.436 -0.260 + 116CYS HB2 1837 0.732 3.591 -0.245 + 116CYS SG 1838 0.551 3.443 -0.195 + 116CYS HG 1839 0.511 3.438 -0.286 + 116CYS C 1840 0.946 3.501 -0.086 + 116CYS O 1841 1.007 3.398 -0.057 + 117VAL N 1842 1.006 3.613 -0.120 + 117VAL H 1843 0.952 3.696 -0.134 + 117VAL CA 1844 1.149 3.617 -0.136 + 117VAL HA 1845 1.173 3.544 -0.200 + 117VAL CB 1846 1.193 3.750 -0.196 + 117VAL HB 1847 1.173 3.824 -0.131 + 117VAL CG1 1848 1.342 3.748 -0.224 + 117VAL HG11 1849 1.369 3.836 -0.263 + 117VAL HG12 1850 1.391 3.733 -0.138 + 117VAL HG13 1851 1.363 3.675 -0.288 + 117VAL CG2 1852 1.117 3.775 -0.326 + 117VAL HG21 1853 1.146 3.862 -0.366 + 117VAL HG22 1854 1.137 3.701 -0.391 + 117VAL HG23 1855 1.019 3.777 -0.308 + 117VAL C 1856 1.215 3.594 -0.002 + 117VAL O 1857 1.316 3.527 0.005 + 118ARG N 1858 1.156 3.646 0.105 + 118ARG H 1859 1.072 3.700 0.093 + 118ARG CA 1860 1.209 3.628 0.241 + 118ARG HA 1861 1.305 3.656 0.235 + 118ARG CB 1862 1.134 3.717 0.341 + 118ARG HB1 1863 1.154 3.685 0.433 + 118ARG HB2 1864 1.036 3.710 0.323 + 118ARG CG 1865 1.173 3.865 0.332 + 118ARG HG1 1866 1.095 3.921 0.357 + 118ARG HG2 1867 1.201 3.886 0.238 + 118ARG CD 1868 1.288 3.897 0.426 + 118ARG HD1 1869 1.330 3.984 0.399 + 118ARG HD2 1870 1.356 3.824 0.422 + 118ARG NE 1871 1.240 3.908 0.563 + 118ARG HE 1872 1.141 3.910 0.578 + 118ARG CZ 1873 1.317 3.917 0.672 + 118ARG NH1 1874 1.449 3.913 0.661 + 118ARG HH11 1875 1.492 3.904 0.571 + 118ARG HH12 1876 1.507 3.920 0.743 + 118ARG NH2 1877 1.262 3.938 0.791 + 118ARG HH21 1878 1.163 3.948 0.799 + 118ARG HH22 1879 1.320 3.945 0.872 + 118ARG C 1880 1.204 3.480 0.283 + 118ARG O 1881 1.301 3.425 0.336 + 119MET N 1882 1.092 3.415 0.255 + 119MET H 1883 1.017 3.464 0.211 + 119MET CA 1884 1.076 3.275 0.288 + 119MET HA 1885 1.097 3.267 0.386 + 119MET CB 1886 0.933 3.231 0.262 + 119MET HB1 1887 0.924 3.134 0.282 + 119MET HB2 1888 0.911 3.248 0.166 + 119MET CG 1889 0.834 3.305 0.345 + 119MET HG1 1890 0.837 3.399 0.312 + 119MET HG2 1891 0.870 3.301 0.438 + 119MET SD 1892 0.671 3.233 0.332 + 119MET CE 1893 0.606 3.324 0.200 + 119MET HE1 1894 0.513 3.293 0.182 + 119MET HE2 1895 0.605 3.421 0.224 + 119MET HE3 1896 0.663 3.309 0.119 + 119MET C 1897 1.173 3.188 0.207 + 119MET O 1898 1.223 3.085 0.254 + 120ARG N 1899 1.200 3.230 0.083 + 120ARG H 1900 1.157 3.313 0.050 + 120ARG CA 1901 1.290 3.157 -0.004 + 120ARG HA 1902 1.262 3.061 -0.003 + 120ARG CB 1903 1.279 3.212 -0.145 + 120ARG HB1 1904 1.333 3.296 -0.150 + 120ARG HB2 1905 1.183 3.234 -0.163 + 120ARG CG 1906 1.326 3.120 -0.253 + 120ARG HG1 1907 1.286 3.029 -0.238 + 120ARG HG2 1908 1.426 3.113 -0.249 + 120ARG CD 1909 1.285 3.173 -0.389 + 120ARG HD1 1910 1.188 3.198 -0.386 + 120ARG HD2 1911 1.299 3.102 -0.458 + 120ARG NE 1912 1.360 3.291 -0.429 + 120ARG HE 1913 1.436 3.321 -0.371 + 120ARG CZ 1914 1.334 3.362 -0.539 + 120ARG NH1 1915 1.233 3.326 -0.616 + 120ARG HH11 1916 1.177 3.247 -0.592 + 120ARG HH12 1917 1.212 3.379 -0.699 + 120ARG NH2 1918 1.413 3.463 -0.575 + 120ARG HH21 1919 1.493 3.487 -0.520 + 120ARG HH22 1920 1.392 3.515 -0.658 + 120ARG C 1921 1.432 3.166 0.050 + 120ARG O 1922 1.512 3.074 0.033 + 121HIE N 1923 1.464 3.276 0.119 + 121HIE H 1924 1.396 3.348 0.131 + 121HIE CA 1925 1.597 3.292 0.178 + 121HIE HA 1926 1.664 3.290 0.104 + 121HIE CB 1927 1.611 3.423 0.257 + 121HIE HB1 1928 1.689 3.415 0.320 + 121HIE HB2 1929 1.528 3.438 0.311 + 121HIE CG 1930 1.633 3.546 0.174 + 121HIE ND1 1931 1.692 3.542 0.049 + 121HIE CE1 1932 1.698 3.665 -0.000 + 121HIE HE1 1933 1.736 3.690 -0.089 + 121HIE NE2 1934 1.646 3.748 0.089 + 121HIE HE2 1935 1.639 3.847 0.078 + 121HIE CD2 1936 1.605 3.676 0.198 + 121HIE HD2 1937 1.562 3.713 0.281 + 121HIE C 1938 1.611 3.178 0.278 + 121HIE O 1939 1.707 3.100 0.273 + 122LEU N 1940 1.511 3.170 0.367 + 122LEU H 1941 1.438 3.238 0.362 + 122LEU CA 1942 1.502 3.068 0.473 + 122LEU HA 1943 1.576 3.089 0.538 + 122LEU CB 1944 1.366 3.076 0.543 + 122LEU HB1 1945 1.296 3.052 0.475 + 122LEU HB2 1946 1.353 3.170 0.573 + 122LEU CG 1947 1.345 2.985 0.663 + 122LEU HG 1948 1.379 2.894 0.643 + 122LEU CD1 1949 1.423 3.042 0.783 + 122LEU HD11 1950 1.410 2.982 0.862 + 122LEU HD12 1951 1.520 3.046 0.760 + 122LEU HD13 1952 1.390 3.133 0.804 + 122LEU CD2 1953 1.197 2.976 0.696 + 122LEU HD21 1954 1.184 2.917 0.776 + 122LEU HD22 1955 1.162 3.067 0.717 + 122LEU HD23 1956 1.148 2.938 0.618 + 122LEU C 1957 1.519 2.930 0.414 + 122LEU O 1958 1.608 2.855 0.457 + 123SER N 1959 1.439 2.896 0.313 + 123SER H 1960 1.370 2.961 0.281 + 123SER CA 1961 1.452 2.766 0.250 + 123SER HA 1962 1.430 2.698 0.320 + 123SER CB 1963 1.352 2.748 0.136 + 123SER HB1 1964 1.264 2.790 0.159 + 123SER HB2 1965 1.338 2.651 0.116 + 123SER OG 1966 1.397 2.809 0.018 + 123SER HG 1967 1.330 2.796 -0.055 + 123SER C 1968 1.595 2.751 0.201 + 123SER O 1969 1.653 2.643 0.213 + 124GLN N 1970 1.656 2.859 0.154 + 124GLN H 1971 1.608 2.946 0.150 + 124GLN CA 1972 1.794 2.848 0.109 + 124GLN HA 1973 1.792 2.763 0.056 + 124GLN CB 1974 1.830 2.965 0.020 + 124GLN HB1 1975 1.925 2.957 -0.008 + 124GLN HB2 1976 1.818 3.050 0.072 + 124GLN CG 1977 1.745 2.972 -0.102 + 124GLN HG1 1978 1.651 2.952 -0.077 + 124GLN HG2 1979 1.778 2.904 -0.168 + 124GLN CD 1980 1.752 3.108 -0.165 + 124GLN OE1 1981 1.785 3.114 -0.294 + 124GLN NE2 1982 1.727 3.208 -0.097 + 124GLN HE21 1983 1.704 3.199 -0.001 + 124GLN HE22 1984 1.732 3.299 -0.139 + 124GLN C 1985 1.898 2.830 0.220 + 124GLN O 1986 2.005 2.776 0.195 + 125GLU N 1987 1.868 2.873 0.342 + 125GLU H 1988 1.780 2.917 0.360 + 125GLU CA 1989 1.966 2.856 0.451 + 125GLU HA 1990 2.050 2.899 0.417 + 125GLU CB 1991 1.921 2.925 0.581 + 125GLU HB1 1992 1.993 2.910 0.649 + 125GLU HB2 1993 1.837 2.881 0.612 + 125GLU CG 1994 1.895 3.077 0.573 + 125GLU HG1 1995 1.838 3.103 0.651 + 125GLU HG2 1996 1.846 3.096 0.488 + 125GLU CD 1997 2.021 3.164 0.576 + 125GLU OE1 1998 2.133 3.110 0.570 + 125GLU OE2 1999 2.008 3.289 0.584 + 125GLU C 2000 1.985 2.708 0.479 + 125GLU O 2001 2.097 2.663 0.500 + 126PHE N 2002 1.877 2.630 0.476 + 126PHE H 2003 1.788 2.671 0.455 + 126PHE CA 2004 1.886 2.487 0.503 + 126PHE HA 2005 1.906 2.477 0.601 + 126PHE CB 2006 1.756 2.416 0.469 + 126PHE HB1 2007 1.773 2.317 0.465 + 126PHE HB2 2008 1.725 2.448 0.379 + 126PHE CG 2009 1.646 2.441 0.567 + 126PHE CD1 2010 1.670 2.436 0.703 + 126PHE HD1 2011 1.762 2.414 0.736 + 126PHE CE1 2012 1.566 2.461 0.794 + 126PHE HE1 2013 1.585 2.456 0.893 + 126PHE CZ 2014 1.438 2.491 0.749 + 126PHE HZ 2015 1.364 2.509 0.815 + 126PHE CE2 2016 1.413 2.497 0.614 + 126PHE HE2 2017 1.321 2.519 0.581 + 126PHE CD2 2018 1.517 2.472 0.523 + 126PHE HD2 2019 1.499 2.476 0.425 + 126PHE C 2020 1.996 2.428 0.421 + 126PHE O 2021 2.076 2.348 0.469 + 127GLY N 2022 2.002 2.473 0.296 + 127GLY H 2023 1.935 2.541 0.266 + 127GLY CA 2024 2.103 2.426 0.204 + 127GLY HA1 2025 2.080 2.461 0.113 + 127GLY HA2 2026 2.099 2.326 0.203 + 127GLY C 2027 2.244 2.470 0.239 + 127GLY O 2028 2.334 2.385 0.248 + 128TRP N 2029 2.263 2.599 0.262 + 128TRP H 2030 2.185 2.662 0.258 + 128TRP CA 2031 2.394 2.650 0.294 + 128TRP HA 2032 2.457 2.611 0.227 + 128TRP CB 2033 2.397 2.804 0.277 + 128TRP HB1 2034 2.303 2.832 0.255 + 128TRP HB2 2035 2.457 2.824 0.199 + 128TRP CG 2036 2.444 2.892 0.394 + 128TRP CD1 2037 2.378 3.002 0.444 + 128TRP HD1 2038 2.288 3.033 0.412 + 128TRP NE1 2039 2.453 3.062 0.543 + 128TRP HE1 2040 2.426 3.144 0.594 + 128TRP CE2 2041 2.570 2.993 0.561 + 128TRP CZ2 2042 2.678 3.016 0.650 + 128TRP HZ2 2043 2.676 3.092 0.714 + 128TRP CH2 2044 2.784 2.929 0.646 + 128TRP HH2 2045 2.862 2.942 0.708 + 128TRP CZ3 2046 2.787 2.820 0.556 + 128TRP HZ3 2047 2.866 2.759 0.555 + 128TRP CE3 2048 2.680 2.798 0.467 + 128TRP HE3 2049 2.683 2.721 0.403 + 128TRP CD2 2050 2.569 2.885 0.469 + 128TRP C 2051 2.443 2.599 0.430 + 128TRP O 2052 2.561 2.565 0.447 + 129LEU N 2053 2.350 2.578 0.522 + 129LEU H 2054 2.254 2.596 0.500 + 129LEU CA 2055 2.385 2.529 0.655 + 129LEU HA 2056 2.476 2.569 0.669 + 129LEU CB 2057 2.284 2.578 0.758 + 129LEU HB1 2058 2.285 2.514 0.835 + 129LEU HB2 2059 2.194 2.578 0.715 + 129LEU CG 2060 2.308 2.718 0.815 + 129LEU HG 2061 2.331 2.781 0.741 + 129LEU CD1 2062 2.184 2.774 0.883 + 129LEU HD11 2063 2.203 2.865 0.918 + 129LEU HD12 2064 2.109 2.779 0.816 + 129LEU HD13 2065 2.157 2.713 0.958 + 129LEU CD2 2066 2.423 2.712 0.913 + 129LEU HD21 2067 2.439 2.803 0.951 + 129LEU HD22 2068 2.400 2.649 0.987 + 129LEU HD23 2069 2.505 2.680 0.866 + 129LEU C 2070 2.401 2.377 0.664 + 129LEU O 2071 2.463 2.328 0.759 + 130GLN N 2072 2.346 2.302 0.568 + 130GLN H 2073 2.297 2.347 0.493 + 130GLN CA 2074 2.356 2.156 0.571 + 130GLN HA 2075 2.314 2.128 0.485 + 130GLN CB 2076 2.503 2.110 0.577 + 130GLN HB1 2077 2.505 2.017 0.615 + 130GLN HB2 2078 2.552 2.172 0.639 + 130GLN CG 2079 2.577 2.109 0.444 + 130GLN HG1 2080 2.594 2.203 0.416 + 130GLN HG2 2081 2.519 2.064 0.376 + 130GLN CD 2082 2.711 2.034 0.451 + 130GLN OE1 2083 2.791 2.056 0.543 + 130GLN NE2 2084 2.737 1.946 0.353 + 130GLN HE21 2085 2.670 1.931 0.281 + 130GLN HE22 2086 2.823 1.895 0.353 + 130GLN C 2087 2.279 2.096 0.689 + 130GLN O 2088 2.327 2.004 0.757 + 131ILE N 2089 2.160 2.149 0.713 + 131ILE H 2090 2.128 2.224 0.654 + 131ILE CA 2091 2.073 2.104 0.822 + 131ILE HA 2092 2.129 2.117 0.904 + 131ILE CB 2093 1.941 2.189 0.826 + 131ILE HB 2094 1.889 2.176 0.742 + 131ILE CG2 2095 1.853 2.145 0.938 + 131ILE HG21 2096 1.770 2.200 0.939 + 131ILE HG22 2097 1.829 2.049 0.925 + 131ILE HG23 2098 1.902 2.156 1.025 + 131ILE CG1 2099 1.973 2.339 0.838 + 131ILE HG11 2100 1.889 2.389 0.856 + 131ILE HG12 2101 2.014 2.371 0.753 + 131ILE CD 2102 2.069 2.369 0.948 + 131ILE HD1 2103 2.085 2.468 0.951 + 131ILE HD2 2104 2.030 2.339 1.035 + 131ILE HD3 2105 2.155 2.321 0.932 + 131ILE C 2106 2.035 1.954 0.807 + 131ILE O 2107 1.977 1.913 0.706 + 132THR N 2108 2.073 1.872 0.905 + 132THR H 2109 2.128 1.909 0.980 + 132THR CA 2110 2.039 1.731 0.903 + 132THR HA 2111 2.060 1.699 0.810 + 132THR CB 2112 2.122 1.647 1.006 + 132THR HB 2113 2.109 1.549 0.992 + 132THR CG2 2114 2.270 1.681 0.997 + 132THR HG21 2115 2.321 1.627 1.063 + 132THR HG22 2116 2.303 1.661 0.905 + 132THR HG23 2117 2.283 1.779 1.016 + 132THR OG1 2118 2.077 1.673 1.140 + 132THR HG1 2119 2.132 1.619 1.204 + 132THR C 2120 1.888 1.720 0.935 + 132THR O 2121 1.834 1.801 1.013 + 133PRO N 2122 1.817 1.624 0.874 + 133PRO CD 2123 1.860 1.538 0.762 + 133PRO HD1 2124 1.913 1.460 0.795 + 133PRO HD2 2125 1.916 1.590 0.696 + 133PRO CG 2126 1.729 1.495 0.701 + 133PRO HG1 2127 1.738 1.408 0.652 + 133PRO HG2 2128 1.693 1.565 0.639 + 133PRO CB 2129 1.640 1.480 0.822 + 133PRO HB1 2130 1.664 1.398 0.874 + 133PRO HB2 2131 1.544 1.476 0.796 + 133PRO CA 2132 1.673 1.607 0.900 + 133PRO HA 2133 1.624 1.689 0.870 + 133PRO C 2134 1.635 1.595 1.048 + 133PRO O 2135 1.519 1.613 1.084 + 134GLN N 2136 1.735 1.568 1.131 + 134GLN H 2137 1.826 1.555 1.092 + 134GLN CA 2138 1.721 1.556 1.275 + 134GLN HA 2139 1.632 1.513 1.291 + 134GLN CB 2140 1.834 1.468 1.331 + 134GLN HB1 2141 1.827 1.467 1.431 + 134GLN HB2 2142 1.921 1.509 1.304 + 134GLN CG 2143 1.832 1.325 1.283 + 134GLN HG1 2144 1.740 1.288 1.296 + 134GLN HG2 2145 1.898 1.272 1.337 + 134GLN CD 2146 1.868 1.312 1.137 + 134GLN OE1 2147 1.983 1.341 1.097 + 134GLN NE2 2148 1.773 1.267 1.057 + 134GLN HE21 2149 1.683 1.244 1.094 + 134GLN HE22 2150 1.791 1.256 0.959 + 134GLN C 2151 1.727 1.696 1.340 + 134GLN O 2152 1.651 1.727 1.433 + 135GLU N 2153 1.822 1.779 1.295 + 135GLU H 2154 1.885 1.748 1.224 + 135GLU CA 2155 1.832 1.914 1.348 + 135GLU HA 2156 1.847 1.909 1.447 + 135GLU CB 2157 1.949 1.987 1.288 + 135GLU HB1 2158 1.943 2.083 1.313 + 135GLU HB2 2159 1.944 1.978 1.188 + 135GLU CG 2160 2.080 1.933 1.334 + 135GLU HG1 2161 2.075 1.833 1.334 + 135GLU HG2 2162 2.098 1.965 1.427 + 135GLU CD 2163 2.190 1.978 1.244 + 135GLU OE1 2164 2.162 2.002 1.125 + 135GLU OE2 2165 2.306 1.992 1.288 + 135GLU C 2166 1.703 1.984 1.313 + 135GLU O 2167 1.646 2.054 1.395 + 136PHE N 2168 1.654 1.958 1.193 + 136PHE H 2169 1.704 1.898 1.131 + 136PHE CA 2170 1.529 2.017 1.152 + 136PHE HA 2171 1.549 2.114 1.151 + 136PHE CB 2172 1.487 1.966 1.014 + 136PHE HB1 2173 1.495 1.867 1.013 + 136PHE HB2 2174 1.549 2.006 0.946 + 136PHE CG 2175 1.344 2.003 0.977 + 136PHE CD1 2176 1.309 2.136 0.954 + 136PHE HD1 2177 1.378 2.208 0.965 + 136PHE CE1 2178 1.179 2.171 0.916 + 136PHE HE1 2179 1.156 2.267 0.900 + 136PHE CZ 2180 1.083 2.072 0.901 + 136PHE HZ 2181 0.990 2.097 0.874 + 136PHE CE2 2182 1.116 1.939 0.924 + 136PHE HE2 2183 1.047 1.867 0.913 + 136PHE CD2 2184 1.247 1.905 0.962 + 136PHE HD2 2185 1.270 1.809 0.978 + 136PHE C 2186 1.416 1.988 1.250 + 136PHE O 2187 1.353 2.079 1.302 + 137LEU N 2188 1.389 1.860 1.273 + 137LEU H 2189 1.445 1.789 1.230 + 137LEU CA 2190 1.278 1.821 1.359 + 137LEU HA 2191 1.198 1.863 1.315 + 137LEU CB 2192 1.265 1.670 1.366 + 137LEU HB1 2193 1.209 1.648 1.446 + 137LEU HB2 2194 1.356 1.631 1.377 + 137LEU CG 2195 1.200 1.608 1.242 + 137LEU HG 2196 1.250 1.634 1.160 + 137LEU CD1 2197 1.205 1.462 1.260 + 137LEU HD11 2198 1.163 1.417 1.181 + 137LEU HD12 2199 1.300 1.432 1.269 + 137LEU HD13 2200 1.154 1.437 1.343 + 137LEU CD2 2201 1.055 1.652 1.225 + 137LEU HD21 2202 1.016 1.610 1.143 + 137LEU HD22 2203 1.002 1.625 1.305 + 137LEU HD23 2204 1.051 1.752 1.216 + 137LEU C 2205 1.288 1.880 1.495 + 137LEU O 2206 1.188 1.924 1.549 + 138CYS N 2207 1.408 1.884 1.549 + 138CYS H 2208 1.487 1.848 1.499 + 138CYS CA 2209 1.425 1.940 1.683 + 138CYS HA 2210 1.360 1.891 1.741 + 138CYS CB 2211 1.567 1.914 1.734 + 138CYS HB1 2212 1.573 1.963 1.821 + 138CYS HB2 2213 1.627 1.958 1.667 + 138CYS SG 2214 1.602 1.740 1.753 + 138CYS HG 2215 1.696 1.728 1.786 + 138CYS C 2216 1.390 2.089 1.684 + 138CYS O 2217 1.314 2.137 1.770 + 139MET N 2218 1.442 2.161 1.585 + 139MET H 2219 1.501 2.115 1.518 + 139MET CA 2220 1.416 2.303 1.569 + 139MET HA 2221 1.446 2.344 1.655 + 139MET CB 2222 1.497 2.359 1.452 + 139MET HB1 2223 1.471 2.454 1.438 + 139MET HB2 2224 1.476 2.306 1.370 + 139MET CG 2225 1.647 2.354 1.474 + 139MET HG1 2226 1.669 2.256 1.466 + 139MET HG2 2227 1.658 2.383 1.569 + 139MET SD 2228 1.749 2.456 1.360 + 139MET CE 2229 1.717 2.380 1.207 + 139MET HE1 2230 1.767 2.427 1.134 + 139MET HE2 2231 1.746 2.284 1.210 + 139MET HE3 2232 1.619 2.384 1.187 + 139MET C 2233 1.266 2.330 1.549 + 139MET O 2234 1.209 2.417 1.615 + 140LYS N 2235 1.201 2.254 1.462 + 140LYS H 2236 1.248 2.181 1.413 + 140LYS CA 2237 1.060 2.279 1.438 + 140LYS HA 2238 1.054 2.372 1.403 + 140LYS CB 2239 1.003 2.184 1.331 + 140LYS HB1 2240 1.002 2.092 1.370 + 140LYS HB2 2241 1.065 2.186 1.253 + 140LYS CG 2242 0.860 2.216 1.281 + 140LYS HG1 2243 0.859 2.308 1.241 + 140LYS HG2 2244 0.796 2.212 1.358 + 140LYS CD 2245 0.815 2.114 1.174 + 140LYS HD1 2246 0.895 2.066 1.139 + 140LYS HD2 2247 0.771 2.164 1.099 + 140LYS CE 2248 0.716 2.010 1.228 + 140LYS HE1 2249 0.738 1.992 1.324 + 140LYS HE2 2250 0.727 1.926 1.175 + 140LYS NZ 2251 0.568 2.053 1.220 + 140LYS HZ1 2252 0.510 1.980 1.257 + 140LYS HZ2 2253 0.555 2.136 1.273 + 140LYS HZ3 2254 0.544 2.070 1.124 + 140LYS C 2255 0.984 2.268 1.569 + 140LYS O 2256 0.895 2.349 1.595 + 141ALA N 2257 1.022 2.173 1.653 + 141ALA H 2258 1.097 2.112 1.628 + 141ALA CA 2259 0.955 2.156 1.783 + 141ALA HA 2260 0.858 2.147 1.761 + 141ALA CB 2261 1.003 2.030 1.850 + 141ALA HB1 2262 0.957 2.019 1.938 + 141ALA HB2 2263 0.982 1.951 1.792 + 141ALA HB3 2264 1.102 2.035 1.865 + 141ALA C 2265 0.979 2.277 1.875 + 141ALA O 2266 0.884 2.330 1.935 + 142LEU N 2267 1.104 2.319 1.884 + 142LEU H 2268 1.174 2.270 1.832 + 142LEU CA 2269 1.146 2.434 1.965 + 142LEU HA 2270 1.121 2.411 2.059 + 142LEU CB 2271 1.296 2.453 1.950 + 142LEU HB1 2272 1.310 2.499 1.862 + 142LEU HB2 2273 1.336 2.362 1.946 + 142LEU CG 2274 1.378 2.531 2.052 + 142LEU HG 2275 1.362 2.629 2.042 + 142LEU CD1 2276 1.336 2.496 2.194 + 142LEU HD11 2277 1.391 2.548 2.259 + 142LEU HD12 2278 1.239 2.518 2.207 + 142LEU HD13 2279 1.350 2.398 2.210 + 142LEU CD2 2280 1.526 2.498 2.028 + 142LEU HD21 2281 1.582 2.548 2.094 + 142LEU HD22 2282 1.540 2.400 2.040 + 142LEU HD23 2283 1.551 2.525 1.936 + 142LEU C 2284 1.073 2.563 1.927 + 142LEU O 2285 1.044 2.646 2.013 + 143LEU N 2286 1.041 2.576 1.798 + 143LEU H 2287 1.067 2.505 1.734 + 143LEU CA 2288 0.968 2.692 1.749 + 143LEU HA 2289 1.030 2.768 1.769 + 143LEU CB 2290 0.938 2.681 1.599 + 143LEU HB1 2291 0.847 2.720 1.584 + 143LEU HB2 2292 0.937 2.584 1.577 + 143LEU CG 2293 1.031 2.747 1.497 + 143LEU HG 2294 1.113 2.691 1.483 + 143LEU CD1 2295 0.952 2.760 1.371 + 143LEU HD11 2296 1.009 2.803 1.301 + 143LEU HD12 2297 0.924 2.669 1.340 + 143LEU HD13 2298 0.871 2.815 1.387 + 143LEU CD2 2299 1.077 2.888 1.544 + 143LEU HD21 2300 1.137 2.928 1.476 + 143LEU HD22 2301 0.997 2.946 1.557 + 143LEU HD23 2302 1.126 2.879 1.631 + 143LEU C 2303 0.836 2.709 1.820 + 143LEU O 2304 0.792 2.822 1.844 + 144LEU N 2305 0.771 2.598 1.853 + 144LEU H 2306 0.812 2.509 1.831 + 144LEU CA 2307 0.642 2.603 1.919 + 144LEU HA 2308 0.582 2.649 1.853 + 144LEU CB 2309 0.593 2.462 1.951 + 144LEU HB1 2310 0.664 2.418 2.006 + 144LEU HB2 2311 0.583 2.413 1.865 + 144LEU CG 2312 0.460 2.454 2.028 + 144LEU HG 2313 0.466 2.513 2.109 + 144LEU CD1 2314 0.343 2.500 1.942 + 144LEU HD11 2315 0.258 2.494 1.994 + 144LEU HD12 2316 0.357 2.595 1.913 + 144LEU HD13 2317 0.336 2.442 1.861 + 144LEU CD2 2318 0.435 2.314 2.074 + 144LEU HD21 2319 0.349 2.310 2.124 + 144LEU HD22 2320 0.431 2.254 1.994 + 144LEU HD23 2321 0.510 2.285 2.134 + 144LEU C 2322 0.646 2.685 2.047 + 144LEU O 2323 0.548 2.749 2.084 + 145PHE N 2324 0.760 2.679 2.114 + 145PHE H 2325 0.834 2.623 2.076 + 145PHE CA 2326 0.786 2.748 2.240 + 145PHE HA 2327 0.696 2.772 2.276 + 145PHE CB 2328 0.867 2.658 2.333 + 145PHE HB1 2329 0.869 2.699 2.425 + 145PHE HB2 2330 0.960 2.650 2.299 + 145PHE CG 2331 0.812 2.524 2.345 + 145PHE CD1 2332 0.684 2.506 2.396 + 145PHE HD1 2333 0.633 2.584 2.431 + 145PHE CE1 2334 0.626 2.379 2.399 + 145PHE HE1 2335 0.533 2.367 2.435 + 145PHE CZ 2336 0.697 2.270 2.351 + 145PHE HZ 2337 0.656 2.179 2.352 + 145PHE CE2 2338 0.826 2.288 2.301 + 145PHE HE2 2339 0.878 2.210 2.266 + 145PHE CD2 2340 0.883 2.416 2.298 + 145PHE HD2 2341 0.975 2.428 2.263 + 145PHE C 2342 0.871 2.869 2.218 + 145PHE O 2343 0.958 2.898 2.300 + 146SER N 2344 0.849 2.938 2.107 + 146SER H 2345 0.776 2.909 2.045 + 146SER CA 2346 0.928 3.055 2.075 + 146SER HA 2347 0.994 3.058 2.150 + 146SER CB 2348 0.994 3.036 1.937 + 146SER HB1 2349 1.022 3.125 1.900 + 146SER HB2 2350 0.931 2.992 1.874 + 146SER OG 2351 1.110 2.954 1.947 + 146SER HG 2352 1.151 2.944 1.856 + 146SER C 2353 0.853 3.186 2.078 + 146SER O 2354 0.913 3.290 2.061 + 147ILE N 2355 0.724 3.184 2.104 + 147ILE H 2356 0.678 3.098 2.124 + 147ILE CA 2357 0.651 3.308 2.103 + 147ILE HA 2358 0.715 3.381 2.126 + 147ILE CB 2359 0.594 3.333 1.960 + 147ILE HB 2360 0.667 3.362 1.898 + 147ILE CG2 2361 0.540 3.204 1.897 + 147ILE HG21 2362 0.505 3.224 1.806 + 147ILE HG22 2363 0.614 3.137 1.890 + 147ILE HG23 2364 0.467 3.167 1.954 + 147ILE CG1 2365 0.494 3.448 1.959 + 147ILE HG11 2366 0.482 3.482 2.053 + 147ILE HG12 2367 0.406 3.416 1.924 + 147ILE CD 2368 0.541 3.559 1.875 + 147ILE HD1 2369 0.473 3.633 1.877 + 147ILE HD2 2370 0.628 3.593 1.909 + 147ILE HD3 2371 0.552 3.527 1.781 + 147ILE C 2372 0.546 3.308 2.215 + 147ILE O 2373 0.453 3.226 2.211 + 148ILE N 2374 0.564 3.395 2.315 + 148ILE H 2375 0.643 3.457 2.309 + 148ILE CA 2376 0.476 3.406 2.434 + 148ILE HA 2377 0.396 3.356 2.401 + 148ILE CB 2378 0.545 3.342 2.561 + 148ILE HB 2379 0.481 3.344 2.638 + 148ILE CG2 2380 0.582 3.197 2.533 + 148ILE HG21 2381 0.625 3.157 2.614 + 148ILE HG22 2382 0.499 3.145 2.510 + 148ILE HG23 2383 0.646 3.193 2.456 + 148ILE CG1 2384 0.670 3.419 2.602 + 148ILE HG11 2385 0.643 3.513 2.626 + 148ILE HG12 2386 0.732 3.422 2.524 + 148ILE CD 2387 0.744 3.358 2.720 + 148ILE HD1 2388 0.825 3.413 2.742 + 148ILE HD2 2389 0.684 3.355 2.800 + 148ILE HD3 2390 0.773 3.265 2.697 + 148ILE C 2391 0.430 3.548 2.473 + 148ILE O 2392 0.500 3.646 2.444 + 149PRO N 2393 0.312 3.562 2.540 + 149PRO CD 2394 0.219 3.458 2.586 + 149PRO HD1 2395 0.251 3.416 2.670 + 149PRO HD2 2396 0.208 3.387 2.516 + 149PRO CG 2397 0.090 3.537 2.606 + 149PRO HG1 2398 0.027 3.491 2.668 + 149PRO HG2 2399 0.044 3.557 2.520 + 149PRO CB 2400 0.140 3.658 2.666 + 149PRO HB1 2401 0.164 3.641 2.762 + 149PRO HB2 2402 0.069 3.729 2.662 + 149PRO CA 2403 0.262 3.693 2.581 + 149PRO HA 2404 0.240 3.753 2.504 + 149PRO C 2405 0.370 3.760 2.666 + 149PRO O 2406 0.460 3.689 2.716 + 150VAL N 2407 0.366 3.893 2.680 + 150VAL H 2408 0.293 3.946 2.636 + 150VAL CA 2409 0.469 3.963 2.759 + 150VAL HA 2410 0.545 3.907 2.725 + 150VAL CB 2411 0.489 4.113 2.721 + 150VAL HB 2412 0.536 4.162 2.794 + 150VAL CG1 2413 0.574 4.121 2.595 + 150VAL HG11 2414 0.587 4.217 2.570 + 150VAL HG12 2415 0.663 4.079 2.612 + 150VAL HG13 2416 0.527 4.073 2.520 + 150VAL CG2 2417 0.357 4.182 2.701 + 150VAL HG21 2418 0.374 4.278 2.676 + 150VAL HG22 2419 0.307 4.137 2.628 + 150VAL HG23 2420 0.305 4.178 2.786 + 150VAL C 2421 0.473 3.941 2.912 + 150VAL O 2422 0.580 3.957 2.972 + 151ASP N 2423 0.361 3.906 2.977 + 151ASP H 2424 0.274 3.902 2.927 + 151ASP CA 2425 0.365 3.874 3.121 + 151ASP HA 2426 0.421 3.942 3.169 + 151ASP CB 2427 0.227 3.875 3.187 + 151ASP HB1 2428 0.225 3.945 3.258 + 151ASP HB2 2429 0.210 3.785 3.228 + 151ASP CG 2430 0.117 3.903 3.089 + 151ASP OD1 2431 0.095 4.022 3.060 + 151ASP OD2 2432 0.058 3.807 3.037 + 151ASP C 2433 0.417 3.730 3.121 + 151ASP O 2434 0.532 3.700 3.157 + 152GLY N 2435 0.330 3.642 3.076 + 152GLY H 2436 0.239 3.672 3.047 + 152GLY CA 2437 0.365 3.503 3.067 + 152GLY HA1 2438 0.408 3.474 3.153 + 152GLY HA2 2439 0.429 3.490 2.991 + 152GLY C 2440 0.237 3.430 3.044 + 152GLY O 2441 0.129 3.489 3.020 + 153LEU N 2442 0.250 3.299 3.050 + 153LEU H 2443 0.340 3.261 3.067 + 153LEU CA 2444 0.138 3.211 3.033 + 153LEU HA 2445 0.070 3.250 2.971 + 153LEU CB 2446 0.191 3.081 2.971 + 153LEU HB1 2447 0.114 3.017 2.960 + 153LEU HB2 2448 0.258 3.041 3.033 + 153LEU CG 2449 0.256 3.102 2.834 + 153LEU HG 2450 0.278 3.198 2.821 + 153LEU CD1 2451 0.386 3.026 2.823 + 153LEU HD11 2452 0.426 3.041 2.733 + 153LEU HD12 2453 0.449 3.058 2.894 + 153LEU HD13 2454 0.368 2.928 2.836 + 153LEU CD2 2455 0.160 3.062 2.724 + 153LEU HD21 2456 0.204 3.076 2.635 + 153LEU HD22 2457 0.136 2.966 2.734 + 153LEU HD23 2458 0.078 3.118 2.730 + 153LEU C 2459 0.079 3.190 3.173 + 153LEU O 2460 0.146 3.219 3.274 + 154LYS N 2461 -0.044 3.139 3.182 + 154LYS H 2462 -0.092 3.115 3.098 + 154LYS CA 2463 -0.110 3.118 3.310 + 154LYS HA 2464 -0.096 3.203 3.361 + 154LYS CB 2465 -0.261 3.095 3.288 + 154LYS HB1 2466 -0.303 3.073 3.376 + 154LYS HB2 2467 -0.272 3.018 3.225 + 154LYS CG 2468 -0.332 3.219 3.229 + 154LYS HG1 2469 -0.275 3.256 3.155 + 154LYS HG2 2470 -0.341 3.288 3.301 + 154LYS CD 2471 -0.473 3.192 3.172 + 154LYS HD1 2472 -0.531 3.160 3.246 + 154LYS HD2 2473 -0.466 3.121 3.102 + 154LYS CE 2474 -0.537 3.319 3.109 + 154LYS HE1 2475 -0.554 3.386 3.181 + 154LYS HE2 2476 -0.624 3.294 3.066 + 154LYS NZ 2477 -0.453 3.388 3.003 + 154LYS HZ1 2478 -0.502 3.468 2.969 + 154LYS HZ2 2479 -0.366 3.416 3.043 + 154LYS HZ3 2480 -0.436 3.324 2.928 + 154LYS C 2481 -0.045 3.007 3.394 + 154LYS O 2482 -0.111 2.936 3.471 + 155ASN N 2483 0.086 2.993 3.374 + 155ASN H 2484 0.128 3.054 3.307 + 155ASN CA 2485 0.174 2.899 3.442 + 155ASN HA 2486 0.187 2.934 3.534 + 155ASN CB 2487 0.114 2.761 3.454 + 155ASN HB1 2488 0.090 2.727 3.363 + 155ASN HB2 2489 0.031 2.766 3.511 + 155ASN CG 2490 0.209 2.665 3.518 + 155ASN OD1 2491 0.310 2.705 3.581 + 155ASN ND2 2492 0.183 2.537 3.499 + 155ASN HD21 2493 0.103 2.510 3.445 + 155ASN HD22 2494 0.243 2.467 3.538 + 155ASN C 2495 0.303 2.890 3.362 + 155ASN O 2496 0.336 2.788 3.302 + 156GLN N 2497 0.374 3.001 3.363 + 156GLN H 2498 0.341 3.079 3.416 + 156GLN CA 2499 0.499 3.016 3.291 + 156GLN HA 2500 0.477 2.996 3.196 + 156GLN CB 2501 0.549 3.159 3.313 + 156GLN HB1 2502 0.564 3.172 3.411 + 156GLN HB2 2503 0.477 3.222 3.282 + 156GLN CG 2504 0.676 3.197 3.241 + 156GLN HG1 2505 0.740 3.120 3.245 + 156GLN HG2 2506 0.717 3.276 3.287 + 156GLN CD 2507 0.653 3.233 3.098 + 156GLN OE1 2508 0.546 3.283 3.060 + 156GLN NE2 2509 0.753 3.208 3.015 + 156GLN HE21 2510 0.838 3.167 3.050 + 156GLN HE22 2511 0.744 3.229 2.918 + 156GLN C 2512 0.607 2.914 3.333 + 156GLN O 2513 0.683 2.868 3.248 + 157LYS N 2514 0.610 2.878 3.461 + 157LYS H 2515 0.541 2.915 3.523 + 157LYS CA 2516 0.710 2.784 3.516 + 157LYS HA 2517 0.794 2.837 3.507 + 157LYS CB 2518 0.677 2.751 3.663 + 157LYS HB1 2519 0.727 2.669 3.689 + 157LYS HB2 2520 0.579 2.734 3.670 + 157LYS CG 2521 0.713 2.863 3.762 + 157LYS HG1 2522 0.685 2.951 3.722 + 157LYS HG2 2523 0.812 2.863 3.776 + 157LYS CD 2524 0.643 2.846 3.898 + 157LYS HD1 2525 0.643 2.749 3.921 + 157LYS HD2 2526 0.549 2.878 3.889 + 157LYS CE 2527 0.712 2.925 4.012 + 157LYS HE1 2528 0.807 2.893 4.019 + 157LYS HE2 2529 0.664 2.905 4.097 + 157LYS NZ 2530 0.719 3.076 4.002 + 157LYS HZ1 2531 0.765 3.113 4.083 + 157LYS HZ2 2532 0.769 3.102 3.920 + 157LYS HZ3 2533 0.626 3.113 3.998 + 157LYS C 2534 0.735 2.655 3.436 + 157LYS O 2535 0.850 2.624 3.401 + 158PHE N 2536 0.628 2.581 3.405 + 158PHE H 2537 0.538 2.612 3.435 + 158PHE CA 2538 0.640 2.456 3.329 + 158PHE HA 2539 0.708 2.402 3.378 + 158PHE CB 2540 0.506 2.377 3.327 + 158PHE HB1 2541 0.518 2.297 3.269 + 158PHE HB2 2542 0.435 2.436 3.289 + 158PHE CG 2543 0.459 2.329 3.465 + 158PHE CD1 2544 0.544 2.329 3.577 + 158PHE HD1 2545 0.638 2.361 3.567 + 158PHE CE1 2546 0.499 2.283 3.704 + 158PHE HE1 2547 0.562 2.283 3.782 + 158PHE CZ 2548 0.368 2.237 3.719 + 158PHE HZ 2549 0.336 2.204 3.808 + 158PHE CE2 2550 0.281 2.237 3.610 + 158PHE HE2 2551 0.187 2.204 3.620 + 158PHE CD2 2552 0.327 2.283 3.483 + 158PHE HD2 2553 0.265 2.283 3.405 + 158PHE C 2554 0.689 2.486 3.185 + 158PHE O 2555 0.785 2.424 3.139 + 159PHE N 2556 0.627 2.583 3.117 + 159PHE H 2557 0.551 2.631 3.160 + 159PHE CA 2558 0.667 2.623 2.980 + 159PHE HA 2559 0.639 2.549 2.920 + 159PHE CB 2560 0.596 2.756 2.938 + 159PHE HB1 2561 0.608 2.823 3.011 + 159PHE HB2 2562 0.499 2.737 2.925 + 159PHE CG 2563 0.650 2.818 2.807 + 159PHE CD1 2564 0.775 2.879 2.802 + 159PHE HD1 2565 0.830 2.885 2.885 + 159PHE CE1 2566 0.824 2.933 2.683 + 159PHE HE1 2567 0.914 2.976 2.681 + 159PHE CZ 2568 0.747 2.927 2.568 + 159PHE HZ 2569 0.782 2.965 2.482 + 159PHE CE2 2570 0.623 2.866 2.570 + 159PHE HE2 2571 0.567 2.862 2.487 + 159PHE CD2 2572 0.574 2.812 2.690 + 159PHE HD2 2573 0.484 2.769 2.692 + 159PHE C 2574 0.818 2.641 2.975 + 159PHE O 2575 0.885 2.593 2.884 + 160ASP N 2576 0.871 2.711 3.075 + 160ASP H 2577 0.810 2.744 3.147 + 160ASP CA 2578 1.012 2.739 3.083 + 160ASP HA 2579 1.038 2.773 2.993 + 160ASP CB 2580 1.037 2.846 3.190 + 160ASP HB1 2581 1.136 2.859 3.200 + 160ASP HB2 2582 0.999 2.814 3.277 + 160ASP CG 2583 0.973 2.981 3.154 + 160ASP OD1 2584 0.961 3.012 3.033 + 160ASP OD2 2585 0.936 3.058 3.246 + 160ASP C 2586 1.093 2.613 3.107 + 160ASP O 2587 1.211 2.606 3.068 + 161GLU N 2588 1.031 2.514 3.170 + 161GLU H 2589 0.937 2.526 3.202 + 161GLU CA 2590 1.100 2.388 3.194 + 161GLU HA 2591 1.193 2.409 3.223 + 161GLU CB 2592 1.035 2.307 3.308 + 161GLU HB1 2593 0.969 2.244 3.267 + 161GLU HB2 2594 0.987 2.371 3.367 + 161GLU CG 2595 1.137 2.227 3.392 + 161GLU HG1 2596 1.149 2.274 3.480 + 161GLU HG2 2597 1.224 2.224 3.343 + 161GLU CD 2598 1.094 2.081 3.422 + 161GLU OE1 2599 0.995 2.060 3.497 + 161GLU OE2 2600 1.162 1.988 3.373 + 161GLU C 2601 1.095 2.310 3.062 + 161GLU O 2602 1.197 2.257 3.018 + 162LEU N 2603 0.979 2.310 2.996 + 162LEU H 2604 0.901 2.357 3.037 + 162LEU CA 2605 0.963 2.244 2.866 + 162LEU HA 2606 0.977 2.146 2.883 + 162LEU CB 2607 0.824 2.270 2.808 + 162LEU HB1 2608 0.835 2.297 2.713 + 162LEU HB2 2609 0.783 2.346 2.860 + 162LEU CG 2610 0.726 2.155 2.812 + 162LEU HG 2611 0.690 2.142 2.904 + 162LEU CD1 2612 0.611 2.188 2.721 + 162LEU HD11 2613 0.545 2.112 2.723 + 162LEU HD12 2614 0.566 2.272 2.753 + 162LEU HD13 2615 0.645 2.201 2.628 + 162LEU CD2 2616 0.795 2.027 2.767 + 162LEU HD21 2617 0.730 1.951 2.770 + 162LEU HD22 2618 0.829 2.038 2.674 + 162LEU HD23 2619 0.871 2.007 2.829 + 162LEU C 2620 1.062 2.300 2.767 + 162LEU O 2621 1.137 2.226 2.703 + 163ARG N 2622 1.062 2.433 2.757 + 163ARG H 2623 0.999 2.486 2.813 + 163ARG CA 2624 1.150 2.505 2.666 + 163ARG HA 2625 1.123 2.473 2.575 + 163ARG CB 2626 1.128 2.657 2.677 + 163ARG HB1 2627 1.149 2.687 2.770 + 163ARG HB2 2628 1.033 2.678 2.654 + 163ARG CG 2629 1.218 2.732 2.582 + 163ARG HG1 2630 1.206 2.693 2.490 + 163ARG HG2 2631 1.313 2.719 2.611 + 163ARG CD 2632 1.191 2.880 2.573 + 163ARG HD1 2633 1.186 2.920 2.665 + 163ARG HD2 2634 1.106 2.898 2.524 + 163ARG NE 2635 1.302 2.942 2.501 + 163ARG HE 2636 1.379 2.976 2.554 + 163ARG CZ 2637 1.307 2.957 2.368 + 163ARG NH1 2638 1.206 2.916 2.293 + 163ARG HH11 2639 1.126 2.874 2.335 + 163ARG HH12 2640 1.210 2.928 2.193 + 163ARG NH2 2641 1.418 3.005 2.310 + 163ARG HH21 2642 1.497 3.030 2.366 + 163ARG HH22 2643 1.421 3.016 2.211 + 163ARG C 2644 1.298 2.467 2.686 + 163ARG O 2645 1.369 2.435 2.590 + 164MET N 2646 1.341 2.463 2.812 + 164MET H 2647 1.277 2.483 2.886 + 164MET CA 2648 1.480 2.428 2.844 + 164MET HA 2649 1.530 2.496 2.790 + 164MET CB 2650 1.507 2.441 2.994 + 164MET HB1 2651 1.442 2.383 3.044 + 164MET HB2 2652 1.495 2.536 3.022 + 164MET CG 2653 1.649 2.397 3.027 + 164MET HG1 2654 1.705 2.472 2.993 + 164MET HG2 2655 1.662 2.316 2.970 + 164MET SD 2656 1.686 2.361 3.200 + 164MET CE 2657 1.523 2.319 3.272 + 164MET HE1 2658 1.534 2.297 3.368 + 164MET HE2 2659 1.461 2.397 3.262 + 164MET HE3 2660 1.485 2.239 3.224 + 164MET C 2661 1.524 2.288 2.800 + 164MET O 2662 1.640 2.266 2.760 + 165ASN N 2663 1.434 2.191 2.814 + 165ASN H 2664 1.344 2.213 2.852 + 165ASN CA 2665 1.466 2.055 2.775 + 165ASN HA 2666 1.557 2.038 2.812 + 165ASN CB 2667 1.369 1.958 2.838 + 165ASN HB1 2668 1.365 1.875 2.782 + 165ASN HB2 2669 1.278 2.000 2.841 + 165ASN CG 2670 1.410 1.920 2.978 + 165ASN OD1 2671 1.526 1.885 3.004 + 165ASN ND2 2672 1.316 1.930 3.070 + 165ASN HD21 2673 1.224 1.961 3.046 + 165ASN HD22 2674 1.337 1.906 3.165 + 165ASN C 2675 1.476 2.039 2.625 + 165ASN O 2676 1.567 1.973 2.577 + 166TYR N 2677 1.387 2.105 2.552 + 166TYR H 2678 1.315 2.158 2.598 + 166TYR CA 2679 1.392 2.101 2.407 + 166TYR HA 2680 1.387 2.004 2.381 + 166TYR CB 2681 1.272 2.173 2.347 + 166TYR HB1 2682 1.295 2.200 2.254 + 166TYR HB2 2683 1.253 2.254 2.402 + 166TYR CG 2684 1.148 2.085 2.345 + 166TYR CD1 2685 1.072 2.063 2.460 + 166TYR HD1 2686 1.098 2.109 2.545 + 166TYR CE1 2687 0.960 1.977 2.459 + 166TYR HE1 2688 0.907 1.963 2.542 + 166TYR CZ 2689 0.923 1.913 2.342 + 166TYR OH 2690 0.816 1.826 2.340 + 166TYR HH 2691 0.804 1.790 2.248 + 166TYR CE2 2692 0.996 1.934 2.226 + 166TYR HE2 2693 0.969 1.888 2.141 + 166TYR CD2 2694 1.109 2.020 2.227 + 166TYR HD2 2695 1.161 2.034 2.143 + 166TYR C 2696 1.526 2.158 2.359 + 166TYR O 2697 1.589 2.104 2.267 + 167ILE N 2698 1.575 2.261 2.428 + 167ILE H 2699 1.524 2.298 2.505 + 167ILE CA 2700 1.704 2.320 2.390 + 167ILE HA 2701 1.695 2.349 2.295 + 167ILE CB 2702 1.741 2.442 2.478 + 167ILE HB 2703 1.740 2.417 2.575 + 167ILE CG2 2704 1.883 2.491 2.446 + 167ILE HG21 2705 1.905 2.570 2.503 + 167ILE HG22 2706 1.949 2.418 2.463 + 167ILE HG23 2707 1.888 2.518 2.349 + 167ILE CG1 2708 1.636 2.551 2.456 + 167ILE HG11 2709 1.547 2.517 2.486 + 167ILE HG12 2710 1.632 2.572 2.358 + 167ILE CD 2711 1.661 2.680 2.529 + 167ILE HD1 2712 1.588 2.745 2.508 + 167ILE HD2 2713 1.664 2.663 2.627 + 167ILE HD3 2714 1.749 2.718 2.499 + 167ILE C 2715 1.810 2.213 2.406 + 167ILE O 2716 1.900 2.200 2.322 + 168LYS N 2717 1.798 2.137 2.514 + 168LYS H 2718 1.722 2.154 2.577 + 168LYS CA 2719 1.893 2.031 2.544 + 168LYS HA 2720 1.983 2.075 2.545 + 168LYS CB 2721 1.865 1.969 2.681 + 168LYS HB1 2722 1.912 1.881 2.685 + 168LYS HB2 2723 1.767 1.955 2.690 + 168LYS CG 2724 1.912 2.051 2.801 + 168LYS HG1 2725 1.874 2.144 2.795 + 168LYS HG2 2726 2.011 2.055 2.803 + 168LYS CD 2727 1.861 1.983 2.927 + 168LYS HD1 2728 1.876 1.885 2.919 + 168LYS HD2 2729 1.763 2.002 2.937 + 168LYS CE 2730 1.931 2.032 3.052 + 168LYS HE1 2731 1.922 2.131 3.059 + 168LYS HE2 2732 2.028 2.008 3.048 + 168LYS NZ 2733 1.871 1.970 3.174 + 168LYS HZ1 2734 1.918 2.003 3.255 + 168LYS HZ2 2735 1.774 1.994 3.179 + 168LYS HZ3 2736 1.880 1.870 3.168 + 168LYS C 2737 1.885 1.925 2.436 + 168LYS O 2738 1.987 1.878 2.391 + 169GLU N 2739 1.765 1.893 2.388 + 169GLU H 2740 1.683 1.939 2.423 + 169GLU CA 2741 1.754 1.790 2.285 + 169GLU HA 2742 1.799 1.709 2.324 + 169GLU CB 2743 1.608 1.757 2.252 + 169GLU HB1 2744 1.607 1.689 2.179 + 169GLU HB2 2745 1.564 1.841 2.218 + 169GLU CG 2746 1.523 1.703 2.368 + 169GLU HG1 2747 1.440 1.662 2.329 + 169GLU HG2 2748 1.497 1.780 2.426 + 169GLU CD 2749 1.594 1.598 2.453 + 169GLU OE1 2750 1.691 1.533 2.408 + 169GLU OE2 2751 1.551 1.580 2.570 + 169GLU C 2752 1.825 1.834 2.160 + 169GLU O 2753 1.890 1.755 2.092 + 170LEU N 2754 1.811 1.963 2.131 + 170LEU H 2755 1.756 2.021 2.190 + 170LEU CA 2756 1.874 2.022 2.014 + 170LEU HA 2757 1.843 1.970 1.934 + 170LEU CB 2758 1.832 2.168 2.002 + 170LEU HB1 2759 1.850 2.212 2.090 + 170LEU HB2 2760 1.734 2.170 1.982 + 170LEU CG 2761 1.905 2.246 1.893 + 170LEU HG 2762 2.004 2.246 1.910 + 170LEU CD1 2763 1.881 2.181 1.757 + 170LEU HD11 2764 1.929 2.234 1.686 + 170LEU HD12 2765 1.915 2.088 1.758 + 170LEU HD13 2766 1.783 2.181 1.737 + 170LEU CD2 2767 1.857 2.391 1.896 + 170LEU HD21 2768 1.904 2.443 1.825 + 170LEU HD22 2769 1.759 2.394 1.880 + 170LEU HD23 2770 1.877 2.431 1.986 + 170LEU C 2771 2.024 2.012 2.029 + 170LEU O 2772 2.095 1.984 1.933 + 171ASP N 2773 2.071 2.035 2.150 + 171ASP H 2774 2.006 2.057 2.222 + 171ASP CA 2775 2.213 2.029 2.184 + 171ASP HA 2776 2.263 2.088 2.122 + 171ASP CB 2777 2.226 2.076 2.330 + 171ASP HB1 2778 2.202 2.000 2.391 + 171ASP HB2 2779 2.163 2.152 2.345 + 171ASP CG 2780 2.367 2.123 2.367 + 171ASP OD1 2781 2.458 2.128 2.281 + 171ASP OD2 2782 2.385 2.160 2.486 + 171ASP C 2783 2.263 1.883 2.170 + 171ASP O 2784 2.375 1.857 2.122 + 172ARG N 2785 2.177 1.788 2.208 + 172ARG H 2786 2.087 1.817 2.243 + 172ARG CA 2787 2.207 1.645 2.202 + 172ARG HA 2788 2.291 1.634 2.254 + 172ARG CB 2789 2.093 1.562 2.264 + 172ARG HB1 2790 2.006 1.594 2.225 + 172ARG HB2 2791 2.092 1.578 2.363 + 172ARG CG 2792 2.103 1.411 2.241 + 172ARG HG1 2793 2.199 1.384 2.248 + 172ARG HG2 2794 2.070 1.390 2.149 + 172ARG CD 2795 2.022 1.332 2.342 + 172ARG HD1 2796 2.030 1.234 2.323 + 172ARG HD2 2797 1.926 1.359 2.337 + 172ARG NE 2798 2.068 1.354 2.480 + 172ARG HE 2799 2.166 1.360 2.495 + 172ARG CZ 2800 1.987 1.368 2.586 + 172ARG NH1 2801 1.855 1.362 2.572 + 172ARG HH11 2802 1.815 1.347 2.481 + 172ARG HH12 2803 1.796 1.372 2.652 + 172ARG NH2 2804 2.040 1.389 2.707 + 172ARG HH21 2805 2.140 1.395 2.717 + 172ARG HH22 2806 1.981 1.399 2.786 + 172ARG C 2807 2.228 1.602 2.059 + 172ARG O 2808 2.333 1.547 2.027 + 173ILE N 2809 2.130 1.631 1.974 + 173ILE H 2810 2.049 1.679 2.008 + 173ILE CA 2811 2.134 1.596 1.832 + 173ILE HA 2812 2.153 1.497 1.837 + 173ILE CB 2813 2.000 1.626 1.767 + 173ILE HB 2814 1.997 1.582 1.678 + 173ILE CG2 2815 1.889 1.573 1.857 + 173ILE HG21 2816 1.800 1.593 1.815 + 173ILE HG22 2817 1.899 1.474 1.868 + 173ILE HG23 2818 1.894 1.617 1.946 + 173ILE CG1 2819 1.981 1.776 1.750 + 173ILE HG11 2820 2.069 1.818 1.727 + 173ILE HG12 2821 1.948 1.815 1.837 + 173ILE CD 2822 1.883 1.811 1.644 + 173ILE HD1 2823 1.875 1.911 1.637 + 173ILE HD2 2824 1.915 1.775 1.556 + 173ILE HD3 2825 1.794 1.772 1.666 + 173ILE C 2826 2.249 1.660 1.751 + 173ILE O 2827 2.271 1.628 1.633 + 174ILE N 2828 2.321 1.754 1.813 + 174ILE H 2829 2.296 1.780 1.906 + 174ILE CA 2830 2.435 1.821 1.749 + 174ILE HA 2831 2.416 1.819 1.651 + 174ILE CB 2832 2.451 1.968 1.799 + 174ILE HB 2833 2.457 1.970 1.899 + 174ILE CG2 2834 2.577 2.030 1.744 + 174ILE HG21 2835 2.585 2.124 1.777 + 174ILE HG22 2836 2.656 1.977 1.774 + 174ILE HG23 2837 2.573 2.030 1.644 + 174ILE CG1 2838 2.331 2.052 1.757 + 174ILE HG11 2839 2.345 2.147 1.786 + 174ILE HG12 2840 2.249 2.016 1.800 + 174ILE CD 2841 2.310 2.052 1.611 + 174ILE HD1 2842 2.231 2.108 1.589 + 174ILE HD2 2843 2.391 2.089 1.565 + 174ILE HD3 2844 2.294 1.958 1.580 + 174ILE C 2845 2.564 1.743 1.785 + 174ILE O 2846 2.643 1.708 1.695 + 175ALA N 2847 2.582 1.717 1.915 + 175ALA H 2848 2.511 1.747 1.978 + 175ALA CA 2849 2.698 1.646 1.973 + 175ALA HA 2850 2.776 1.682 1.921 + 175ALA CB 2851 2.708 1.677 2.125 + 175ALA HB1 2852 2.786 1.629 2.163 + 175ALA HB2 2853 2.719 1.775 2.138 + 175ALA HB3 2854 2.624 1.646 2.170 + 175ALA C 2855 2.696 1.495 1.952 + 175ALA O 2856 2.792 1.426 1.984 + 176CYS N 2857 2.587 1.447 1.895 + 176CYS H 2858 2.516 1.511 1.865 + 176CYS CA 2859 2.566 1.305 1.872 + 176CYS HA 2860 2.640 1.258 1.920 + 176CYS CB 2861 2.427 1.272 1.931 + 176CYS HB1 2862 2.366 1.283 1.853 + 176CYS HB2 2863 2.412 1.347 1.996 + 176CYS SG 2864 2.400 1.111 2.012 + 176CYS C 2865 2.577 1.265 1.722 + 176CYS O 2866 2.506 1.175 1.676 + 177LYS N 2867 2.667 1.330 1.646 + 177LYS H 2868 2.719 1.404 1.689 + 177LYS CA 2869 2.692 1.300 1.503 + 177LYS HA 2870 2.662 1.205 1.496 + 177LYS CB 2871 2.606 1.387 1.409 + 177LYS HB1 2872 2.657 1.402 1.324 + 177LYS HB2 2873 2.589 1.475 1.453 + 177LYS CG 2874 2.473 1.326 1.373 + 177LYS HG1 2875 2.417 1.320 1.456 + 177LYS HG2 2876 2.488 1.235 1.337 + 177LYS CD 2877 2.400 1.410 1.270 + 177LYS HD1 2878 2.401 1.506 1.300 + 177LYS HD2 2879 2.305 1.379 1.264 + 177LYS CE 2880 2.464 1.401 1.133 + 177LYS HE1 2881 2.552 1.353 1.141 + 177LYS HE2 2882 2.479 1.493 1.097 + 177LYS NZ 2883 2.379 1.325 1.035 + 177LYS HZ1 2884 2.426 1.321 0.947 + 177LYS HZ2 2885 2.364 1.232 1.069 + 177LYS HZ3 2886 2.292 1.371 1.025 + 177LYS C 2887 2.842 1.310 1.462 + 177LYS O 2888 2.911 1.208 1.452 + 178ARG N 2889 2.893 1.432 1.438 + 178ARG H 2890 2.834 1.512 1.447 + 178ARG CA 2891 3.034 1.449 1.400 + 178ARG HA 2892 3.062 1.354 1.387 + 178ARG CB 2893 3.044 1.525 1.267 + 178ARG HB1 2894 3.045 1.623 1.287 + 178ARG HB2 2895 2.964 1.502 1.212 + 178ARG CG 2896 3.170 1.492 1.184 + 178ARG HG1 2897 3.248 1.479 1.246 + 178ARG HG2 2898 3.189 1.568 1.122 + 178ARG CD 2899 3.154 1.364 1.100 + 178ARG HD1 2900 3.146 1.389 1.003 + 178ARG HD2 2901 3.072 1.315 1.129 + 178ARG NE 2902 3.267 1.272 1.113 + 178ARG HE 2903 3.350 1.305 1.158 + 178ARG CZ 2904 3.267 1.146 1.067 + 178ARG NH1 2905 3.158 1.099 1.006 + 178ARG HH11 2906 3.078 1.157 0.994 + 178ARG HH12 2907 3.158 1.005 0.972 + 178ARG NH2 2908 3.372 1.067 1.089 + 178ARG HH21 2909 3.451 1.101 1.139 + 178ARG HH22 2910 3.371 0.973 1.055 + 178ARG C 2911 3.129 1.508 1.510 + 178ARG O 2912 3.132 1.456 1.623 + 179LYS N 2913 3.204 1.614 1.474 + 179LYS H 2914 3.190 1.650 1.382 + 179LYS CA 2915 3.306 1.682 1.559 + 179LYS HA 2916 3.357 1.599 1.583 + 179LYS CB 2917 3.376 1.790 1.476 + 179LYS HB1 2918 3.441 1.838 1.535 + 179LYS HB2 2919 3.307 1.854 1.443 + 179LYS CG 2920 3.451 1.738 1.356 + 179LYS HG1 2921 3.388 1.691 1.295 + 179LYS HG2 2922 3.522 1.675 1.387 + 179LYS CD 2923 3.515 1.854 1.284 + 179LYS HD1 2924 3.577 1.902 1.346 + 179LYS HD2 2925 3.443 1.917 1.254 + 179LYS CE 2926 3.593 1.807 1.164 + 179LYS HE1 2927 3.531 1.765 1.098 + 179LYS HE2 2928 3.662 1.741 1.193 + 179LYS NZ 2929 3.660 1.922 1.100 + 179LYS HZ1 2930 3.712 1.890 1.020 + 179LYS HZ2 2931 3.592 1.989 1.070 + 179LYS HZ3 2932 3.723 1.965 1.165 + 179LYS C 2933 3.277 1.742 1.696 + 179LYS O 2934 3.160 1.757 1.737 + 180ASN N 2935 3.386 1.782 1.764 + 180ASN H 2936 3.474 1.768 1.718 + 180ASN CA 2937 3.390 1.845 1.899 + 180ASN HA 2938 3.329 1.924 1.898 + 180ASN CB 2939 3.339 1.745 2.009 + 180ASN HB1 2940 3.240 1.737 2.002 + 180ASN HB2 2941 3.364 1.780 2.099 + 180ASN CG 2942 3.398 1.603 1.995 + 180ASN OD1 2943 3.508 1.582 1.943 + 180ASN ND2 2944 3.324 1.505 2.046 + 180ASN HD21 2945 3.236 1.525 2.089 + 180ASN HD22 2946 3.356 1.410 2.041 + 180ASN C 2947 3.538 1.891 1.927 + 180ASN O 2948 3.631 1.829 1.873 + 181PRO N 2949 3.562 2.002 2.003 + 181PRO CD 2950 3.704 2.016 2.043 + 181PRO HD1 2951 3.762 2.023 1.962 + 181PRO HD2 2952 3.732 1.937 2.097 + 181PRO CG 2953 3.706 2.145 2.126 + 181PRO HG1 2954 3.716 2.226 2.068 + 181PRO HG2 2955 3.779 2.145 2.194 + 181PRO CB 2956 3.572 2.142 2.191 + 181PRO HB1 2957 3.549 2.232 2.229 + 181PRO HB2 2958 3.570 2.074 2.265 + 181PRO CA 2959 3.481 2.103 2.074 + 181PRO HA 2960 3.394 2.057 2.094 + 181PRO C 2961 3.429 2.230 2.001 + 181PRO O 2962 3.308 2.256 2.003 + 182THR N 2963 3.518 2.310 1.940 + 182THR H 2964 3.615 2.286 1.942 + 182THR CA 2965 3.474 2.433 1.870 + 182THR HA 2966 3.429 2.480 1.946 + 182THR CB 2967 3.593 2.518 1.813 + 182THR HB 2968 3.561 2.605 1.775 + 182THR CG2 2969 3.698 2.548 1.922 + 182THR HG21 2970 3.772 2.602 1.883 + 182THR HG22 2971 3.655 2.599 1.997 + 182THR HG23 2972 3.734 2.462 1.958 + 182THR OG1 2973 3.654 2.450 1.702 + 182THR HG1 2974 3.730 2.505 1.667 + 182THR C 2975 3.369 2.410 1.758 + 182THR O 2976 3.282 2.494 1.737 + 183SER N 2977 3.379 2.295 1.691 + 183SER H 2978 3.452 2.231 1.717 + 183SER CA 2979 3.289 2.256 1.581 + 183SER HA 2980 3.301 2.329 1.514 + 183SER CB 2981 3.332 2.118 1.526 + 183SER HB1 2982 3.305 2.046 1.589 + 183SER HB2 2983 3.431 2.116 1.513 + 183SER OG 2984 3.273 2.089 1.401 + 183SER HG 2985 3.304 1.999 1.370 + 183SER C 2986 3.137 2.256 1.617 + 183SER O 2987 3.055 2.312 1.543 + 184CYS N 2988 3.100 2.196 1.731 + 184CYS H 2989 3.169 2.154 1.790 + 184CYS CA 2990 2.959 2.193 1.771 + 184CYS HA 2991 2.911 2.198 1.683 + 184CYS CB 2992 2.926 2.060 1.841 + 184CYS HB1 2993 2.984 1.994 1.794 + 184CYS HB2 2994 2.830 2.044 1.817 + 184CYS SG 2995 2.951 2.055 2.020 + 184CYS HG 2996 2.927 1.964 2.054 + 184CYS C 2997 2.913 2.317 1.854 + 184CYS O 2998 2.793 2.347 1.859 + 185SER N 2999 3.007 2.387 1.918 + 185SER H 3000 3.102 2.357 1.913 + 185SER CA 3001 2.976 2.509 1.997 + 185SER HA 3002 2.907 2.484 2.065 + 185SER CB 3003 3.102 2.562 2.070 + 185SER HB1 3004 3.080 2.647 2.117 + 185SER HB2 3005 3.176 2.576 2.005 + 185SER OG 3006 3.152 2.473 2.169 + 185SER HG 3007 3.233 2.514 2.212 + 185SER C 3008 2.926 2.615 1.897 + 185SER O 3009 2.832 2.691 1.926 + 186ARG N 3010 2.993 2.619 1.781 + 186ARG H 3011 3.070 2.556 1.767 + 186ARG CA 3012 2.959 2.711 1.672 + 186ARG HA 3013 2.929 2.795 1.717 + 186ARG CB 3014 3.080 2.742 1.583 + 186ARG HB1 3015 3.148 2.791 1.639 + 186ARG HB2 3016 3.050 2.801 1.508 + 186ARG CG 3017 3.149 2.621 1.521 + 186ARG HG1 3018 3.094 2.589 1.445 + 186ARG HG2 3019 3.155 2.549 1.591 + 186ARG CD 3020 3.292 2.654 1.471 + 186ARG HD1 3021 3.348 2.571 1.471 + 186ARG HD2 3022 3.334 2.723 1.530 + 186ARG NE 3023 3.293 2.707 1.334 + 186ARG HE 3024 3.267 2.645 1.260 + 186ARG CZ 3025 3.326 2.832 1.301 + 186ARG NH1 3026 3.361 2.918 1.396 + 186ARG HH11 3027 3.364 2.889 1.492 + 186ARG HH12 3028 3.386 3.012 1.372 + 186ARG NH2 3029 3.317 2.870 1.174 + 186ARG HH21 3030 3.286 2.806 1.104 + 186ARG HH22 3031 3.342 2.964 1.148 + 186ARG C 3032 2.843 2.655 1.590 + 186ARG O 3033 2.761 2.733 1.538 + 187ARG N 3034 2.834 2.523 1.580 + 187ARG H 3035 2.904 2.465 1.622 + 187ARG CA 3036 2.723 2.461 1.509 + 187ARG HA 3037 2.723 2.499 1.416 + 187ARG CB 3038 2.742 2.309 1.497 + 187ARG HB1 3039 2.757 2.272 1.589 + 187ARG HB2 3040 2.824 2.292 1.442 + 187ARG CG 3041 2.625 2.232 1.434 + 187ARG HG1 3042 2.542 2.251 1.487 + 187ARG HG2 3043 2.645 2.134 1.437 + 187ARG CD 3044 2.598 2.271 1.289 + 187ARG HD1 3045 2.683 2.260 1.237 + 187ARG HD2 3046 2.569 2.366 1.286 + 187ARG NE 3047 2.494 2.190 1.223 + 187ARG HE 3048 2.435 2.134 1.281 + 187ARG CZ 3049 2.474 2.186 1.091 + 187ARG NH1 3050 2.552 2.258 1.011 + 187ARG HH11 3051 2.624 2.315 1.050 + 187ARG HH12 3052 2.537 2.255 0.912 + 187ARG NH2 3053 2.380 2.109 1.038 + 187ARG HH21 3054 2.322 2.054 1.098 + 187ARG HH22 3055 2.366 2.108 0.939 + 187ARG C 3056 2.592 2.494 1.583 + 187ARG O 3057 2.486 2.505 1.521 + 188PHE N 3058 2.600 2.515 1.715 + 188PHE H 3059 2.689 2.506 1.760 + 188PHE CA 3060 2.482 2.551 1.796 + 188PHE HA 3061 2.409 2.490 1.764 + 188PHE CB 3062 2.507 2.527 1.946 + 188PHE HB1 3063 2.580 2.588 1.976 + 188PHE HB2 3064 2.535 2.432 1.959 + 188PHE CG 3065 2.385 2.553 2.032 + 188PHE CD1 3066 2.270 2.475 2.017 + 188PHE HD1 3067 2.269 2.401 1.950 + 188PHE CE1 3068 2.155 2.499 2.095 + 188PHE HE1 3069 2.073 2.442 2.083 + 188PHE CZ 3070 2.155 2.600 2.188 + 188PHE HZ 3071 2.074 2.618 2.244 + 188PHE CE2 3072 2.271 2.678 2.203 + 188PHE HE2 3073 2.272 2.752 2.271 + 188PHE CD2 3074 2.385 2.655 2.126 + 188PHE HD2 3075 2.466 2.712 2.138 + 188PHE C 3076 2.444 2.697 1.774 + 188PHE O 3077 2.325 2.733 1.760 + 189TYR N 3078 2.546 2.782 1.773 + 189TYR H 3079 2.638 2.747 1.788 + 189TYR CA 3080 2.528 2.924 1.749 + 189TYR HA 3081 2.477 2.964 1.824 + 189TYR CB 3082 2.667 2.990 1.741 + 189TYR HB1 3083 2.726 2.932 1.685 + 189TYR HB2 3084 2.704 2.997 1.833 + 189TYR CG 3085 2.668 3.128 1.681 + 189TYR CD1 3086 2.645 3.242 1.759 + 189TYR HD1 3087 2.627 3.232 1.857 + 189TYR CE1 3088 2.647 3.372 1.702 + 189TYR HE1 3089 2.631 3.453 1.759 + 189TYR CZ 3090 2.672 3.385 1.565 + 189TYR OH 3091 2.672 3.509 1.503 + 189TYR HH 3092 2.692 3.498 1.406 + 189TYR CE2 3093 2.695 3.273 1.486 + 189TYR HE2 3094 2.713 3.283 1.388 + 189TYR CD2 3095 2.694 3.145 1.544 + 189TYR HD2 3096 2.711 3.065 1.487 + 189TYR C 3097 2.450 2.937 1.618 + 189TYR O 3098 2.340 2.994 1.616 + 190GLN N 3099 2.501 2.871 1.514 + 190GLN H 3100 2.583 2.816 1.528 + 190GLN CA 3101 2.440 2.874 1.380 + 190GLN HA 3102 2.451 2.971 1.357 + 190GLN CB 3103 2.511 2.780 1.286 + 190GLN HB1 3104 2.466 2.784 1.197 + 190GLN HB2 3105 2.503 2.687 1.322 + 190GLN CG 3106 2.656 2.806 1.265 + 190GLN HG1 3107 2.701 2.809 1.354 + 190GLN HG2 3108 2.666 2.895 1.219 + 190GLN CD 3109 2.722 2.699 1.179 + 190GLN OE1 3110 2.840 2.705 1.152 + 190GLN NE2 3111 2.645 2.599 1.137 + 190GLN HE21 3112 2.548 2.597 1.162 + 190GLN HE22 3113 2.683 2.527 1.080 + 190GLN C 3114 2.293 2.840 1.373 + 190GLN O 3115 2.217 2.902 1.299 + 191LEU N 3116 2.252 2.737 1.445 + 191LEU H 3117 2.317 2.688 1.503 + 191LEU CA 3118 2.114 2.696 1.441 + 191LEU HA 3119 2.089 2.702 1.344 + 191LEU CB 3120 2.100 2.553 1.492 + 191LEU HB1 3121 2.002 2.535 1.504 + 191LEU HB2 3122 2.146 2.548 1.581 + 191LEU CG 3123 2.157 2.441 1.404 + 191LEU HG 3124 2.251 2.462 1.379 + 191LEU CD1 3125 2.156 2.309 1.481 + 191LEU HD11 3126 2.194 2.237 1.423 + 191LEU HD12 3127 2.212 2.318 1.563 + 191LEU HD13 3128 2.062 2.286 1.506 + 191LEU CD2 3129 2.074 2.430 1.279 + 191LEU HD21 3130 2.110 2.357 1.221 + 191LEU HD22 3131 1.979 2.409 1.304 + 191LEU HD23 3132 2.076 2.517 1.230 + 191LEU C 3133 2.023 2.788 1.518 + 191LEU O 3134 1.909 2.813 1.476 + 192THR N 3135 2.071 2.839 1.631 + 192THR H 3136 2.164 2.815 1.660 + 192THR CA 3137 1.991 2.930 1.711 + 192THR HA 3138 1.903 2.886 1.728 + 192THR CB 3139 2.056 2.953 1.847 + 192THR HB 3140 2.014 3.031 1.894 + 192THR CG2 3141 2.045 2.826 1.930 + 192THR HG21 3142 2.087 2.840 2.020 + 192THR HG22 3143 1.948 2.802 1.942 + 192THR HG23 3144 2.091 2.751 1.883 + 192THR OG1 3145 2.194 2.988 1.830 + 192THR HG1 3146 2.236 3.003 1.920 + 192THR C 3147 1.969 3.059 1.632 + 192THR O 3148 1.860 3.118 1.635 + 193LYS N 3149 2.072 3.100 1.556 + 193LYS H 3150 2.158 3.049 1.558 + 193LYS CA 3151 2.060 3.218 1.472 + 193LYS HA 3152 2.032 3.294 1.530 + 193LYS CB 3153 2.193 3.253 1.408 + 193LYS HB1 3154 2.175 3.300 1.321 + 193LYS HB2 3155 2.243 3.168 1.389 + 193LYS CG 3156 2.281 3.342 1.494 + 193LYS HG1 3157 2.375 3.333 1.464 + 193LYS HG2 3158 2.273 3.312 1.589 + 193LYS CD 3159 2.239 3.491 1.485 + 193LYS HD1 3160 2.144 3.500 1.513 + 193LYS HD2 3161 2.249 3.522 1.391 + 193LYS CE 3162 2.327 3.578 1.576 + 193LYS HE1 3163 2.422 3.572 1.544 + 193LYS HE2 3164 2.321 3.544 1.670 + 193LYS NZ 3165 2.286 3.720 1.575 + 193LYS HZ1 3166 2.347 3.773 1.636 + 193LYS HZ2 3167 2.293 3.757 1.482 + 193LYS HZ3 3168 2.192 3.728 1.607 + 193LYS C 3169 1.956 3.187 1.364 + 193LYS O 3170 1.867 3.268 1.336 + 194LEU N 3171 1.964 3.067 1.308 + 194LEU H 3172 2.038 3.005 1.335 + 194LEU CA 3173 1.869 3.023 1.207 + 194LEU HA 3174 1.879 3.087 1.131 + 194LEU CB 3175 1.901 2.881 1.161 + 194LEU HB1 3176 1.900 2.820 1.240 + 194LEU HB2 3177 1.992 2.880 1.119 + 194LEU CG 3178 1.799 2.830 1.059 + 194LEU HG 3179 1.707 2.835 1.099 + 194LEU CD1 3180 1.804 2.918 0.935 + 194LEU HD11 3181 1.737 2.885 0.868 + 194LEU HD12 3182 1.782 3.012 0.960 + 194LEU HD13 3183 1.895 2.914 0.895 + 194LEU CD2 3184 1.824 2.683 1.023 + 194LEU HD21 3185 1.756 2.653 0.956 + 194LEU HD22 3186 1.916 2.674 0.983 + 194LEU HD23 3187 1.818 2.627 1.105 + 194LEU C 3188 1.727 3.027 1.264 + 194LEU O 3189 1.635 3.072 1.195 + 195LEU N 3190 1.711 2.984 1.390 + 195LEU H 3191 1.791 2.951 1.440 + 195LEU CA 3192 1.581 2.982 1.457 + 195LEU HA 3193 1.521 2.926 1.400 + 195LEU CB 3194 1.592 2.923 1.598 + 195LEU HB1 3195 1.515 2.959 1.652 + 195LEU HB2 3196 1.678 2.955 1.638 + 195LEU CG 3197 1.589 2.771 1.609 + 195LEU HG 3198 1.672 2.732 1.568 + 195LEU CD1 3199 1.585 2.724 1.755 + 195LEU HD11 3200 1.584 2.624 1.758 + 195LEU HD12 3201 1.667 2.757 1.802 + 195LEU HD13 3202 1.504 2.760 1.799 + 195LEU CD2 3203 1.467 2.722 1.533 + 195LEU HD21 3204 1.463 2.622 1.539 + 195LEU HD22 3205 1.385 2.761 1.574 + 195LEU HD23 3206 1.474 2.750 1.438 + 195LEU C 3207 1.526 3.122 1.469 + 195LEU O 3208 1.408 3.146 1.446 + 196ASP N 3209 1.616 3.214 1.504 + 196ASP H 3210 1.710 3.185 1.521 + 196ASP CA 3211 1.584 3.356 1.520 + 196ASP HA 3212 1.507 3.356 1.583 + 196ASP CB 3213 1.705 3.430 1.582 + 196ASP HB1 3214 1.692 3.528 1.570 + 196ASP HB2 3215 1.788 3.401 1.535 + 196ASP CG 3216 1.721 3.401 1.733 + 196ASP OD1 3217 1.639 3.327 1.793 + 196ASP OD2 3218 1.817 3.453 1.795 + 196ASP C 3219 1.534 3.425 1.390 + 196ASP O 3220 1.446 3.512 1.396 + 197SER N 3221 1.584 3.380 1.274 + 197SER H 3222 1.652 3.306 1.279 + 197SER CA 3223 1.548 3.430 1.139 + 197SER HA 3224 1.571 3.527 1.146 + 197SER CB 3225 1.623 3.355 1.028 + 197SER HB1 3226 1.626 3.410 0.945 + 197SER HB2 3227 1.580 3.267 1.009 + 197SER OG 3228 1.758 3.327 1.062 + 197SER HG 3229 1.802 3.278 0.987 + 197SER C 3230 1.400 3.412 1.106 + 197SER O 3231 1.345 3.484 1.023 + 198VAL N 3232 1.340 3.309 1.165 + 198VAL H 3233 1.392 3.254 1.230 + 198VAL CA 3234 1.201 3.275 1.140 + 198VAL HA 3235 1.196 3.277 1.040 + 198VAL CB 3236 1.169 3.135 1.200 + 198VAL HB 3237 1.177 3.138 1.300 + 198VAL CG1 3238 1.025 3.094 1.167 + 198VAL HG11 3239 1.006 3.005 1.206 + 198VAL HG12 3240 0.962 3.162 1.204 + 198VAL HG13 3241 1.014 3.090 1.067 + 198VAL CG2 3242 1.267 3.032 1.148 + 198VAL HG21 3243 1.245 2.943 1.187 + 198VAL HG22 3244 1.260 3.027 1.049 + 198VAL HG23 3245 1.360 3.058 1.174 + 198VAL C 3246 1.103 3.378 1.195 + 198VAL O 3247 0.997 3.406 1.135 + 199GLN N 3248 1.140 3.437 1.308 + 199GLN H 3249 1.228 3.414 1.349 + 199GLN CA 3250 1.053 3.534 1.373 + 199GLN HA 3251 0.964 3.487 1.377 + 199GLN CB 3252 1.104 3.560 1.516 + 199GLN HB1 3253 1.037 3.618 1.564 + 199GLN HB2 3254 1.191 3.609 1.510 + 199GLN CG 3255 1.125 3.431 1.599 + 199GLN HG1 3256 1.166 3.455 1.686 + 199GLN HG2 3257 1.187 3.370 1.548 + 199GLN CD 3258 0.995 3.353 1.627 + 199GLN OE1 3259 0.884 3.397 1.594 + 199GLN NE2 3260 1.010 3.237 1.688 + 199GLN HE21 3261 1.101 3.205 1.713 + 199GLN HE22 3262 0.929 3.182 1.710 + 199GLN C 3263 1.021 3.663 1.292 + 199GLN O 3264 0.903 3.702 1.279 + 200PRO N 3265 1.125 3.731 1.237 + 200PRO CD 3266 1.269 3.707 1.263 + 200PRO HD1 3267 1.302 3.629 1.210 + 200PRO HD2 3268 1.285 3.690 1.360 + 200PRO CG 3269 1.333 3.836 1.218 + 200PRO HG1 3270 1.427 3.821 1.188 + 200PRO HG2 3271 1.332 3.904 1.292 + 200PRO CB 3272 1.248 3.880 1.105 + 200PRO HB1 3273 1.268 3.826 1.023 + 200PRO HB2 3274 1.262 3.977 1.086 + 200PRO CA 3275 1.107 3.852 1.157 + 200PRO HA 3276 1.067 3.928 1.209 + 200PRO C 3277 1.016 3.817 1.041 + 200PRO O 3278 0.913 3.882 1.017 + 201ILE N 3279 1.049 3.707 0.974 + 201ILE H 3280 1.131 3.657 1.003 + 201ILE CA 3281 0.973 3.658 0.862 + 201ILE HA 3282 0.975 3.731 0.793 + 201ILE CB 3283 1.039 3.532 0.807 + 201ILE HB 3284 1.037 3.460 0.876 + 201ILE CG2 3285 0.963 3.481 0.687 + 201ILE HG21 3286 1.007 3.399 0.652 + 201ILE HG22 3287 0.869 3.460 0.713 + 201ILE HG23 3288 0.963 3.552 0.616 + 201ILE CG1 3289 1.184 3.564 0.770 + 201ILE HG11 3290 1.232 3.594 0.852 + 201ILE HG12 3291 1.184 3.637 0.702 + 201ILE CD 3292 1.260 3.448 0.712 + 201ILE HD1 3293 1.354 3.477 0.690 + 201ILE HD2 3294 1.263 3.373 0.779 + 201ILE HD3 3295 1.215 3.416 0.629 + 201ILE C 3296 0.828 3.630 0.900 + 201ILE O 3297 0.736 3.676 0.833 + 202ALA N 3298 0.809 3.560 1.011 + 202ALA H 3299 0.888 3.528 1.063 + 202ALA CA 3300 0.675 3.528 1.059 + 202ALA HA 3301 0.628 3.477 0.987 + 202ALA CB 3302 0.684 3.440 1.183 + 202ALA HB1 3303 0.592 3.419 1.215 + 202ALA HB2 3304 0.732 3.355 1.160 + 202ALA HB3 3305 0.734 3.489 1.254 + 202ALA C 3306 0.601 3.657 1.091 + 202ALA O 3307 0.479 3.669 1.067 + 203ARG N 3308 0.675 3.753 1.144 + 203ARG H 3309 0.772 3.736 1.162 + 203ARG CA 3310 0.620 3.885 1.177 + 203ARG HA 3311 0.551 3.871 1.248 + 203ARG CB 3312 0.730 3.975 1.227 + 203ARG HB1 3313 0.811 3.963 1.169 + 203ARG HB2 3314 0.753 3.949 1.321 + 203ARG CG 3315 0.693 4.121 1.227 + 203ARG HG1 3316 0.619 4.137 1.161 + 203ARG HG2 3317 0.773 4.176 1.200 + 203ARG CD 3318 0.649 4.163 1.361 + 203ARG HD1 3319 0.728 4.173 1.421 + 203ARG HD2 3320 0.587 4.094 1.399 + 203ARG NE 3321 0.578 4.290 1.355 + 203ARG HE 3322 0.556 4.327 1.265 + 203ARG CZ 3323 0.542 4.360 1.463 + 203ARG NH1 3324 0.572 4.314 1.584 + 203ARG HH11 3325 0.621 4.228 1.594 + 203ARG HH12 3326 0.545 4.366 1.665 + 203ARG NH2 3327 0.470 4.471 1.450 + 203ARG HH21 3328 0.443 4.503 1.359 + 203ARG HH22 3329 0.443 4.523 1.531 + 203ARG C 3330 0.559 3.946 1.051 + 203ARG O 3331 0.441 3.982 1.050 + 204GLU N 3332 0.639 3.952 0.945 + 204GLU H 3333 0.733 3.919 0.954 + 204GLU CA 3334 0.595 4.005 0.815 + 204GLU HA 3335 0.573 4.100 0.835 + 204GLU CB 3336 0.707 3.992 0.710 + 204GLU HB1 3337 0.665 3.965 0.623 + 204GLU HB2 3338 0.770 3.920 0.741 + 204GLU CG 3339 0.790 4.121 0.685 + 204GLU HG1 3340 0.838 4.145 0.769 + 204GLU HG2 3341 0.727 4.195 0.659 + 204GLU CD 3342 0.893 4.104 0.573 + 204GLU OE1 3343 0.995 4.037 0.599 + 204GLU OE2 3344 0.872 4.157 0.461 + 204GLU C 3345 0.472 3.935 0.761 + 204GLU O 3346 0.384 3.998 0.704 + 205LEU N 3347 0.467 3.803 0.775 + 205LEU H 3348 0.542 3.754 0.820 + 205LEU CA 3349 0.353 3.728 0.724 + 205LEU HA 3350 0.341 3.756 0.629 + 205LEU CB 3351 0.379 3.579 0.733 + 205LEU HB1 3352 0.299 3.530 0.700 + 205LEU HB2 3353 0.396 3.555 0.829 + 205LEU CG 3354 0.500 3.538 0.650 + 205LEU HG 3355 0.582 3.587 0.679 + 205LEU CD1 3356 0.518 3.392 0.671 + 205LEU HD11 3357 0.597 3.360 0.618 + 205LEU HD12 3358 0.534 3.374 0.768 + 205LEU HD13 3359 0.436 3.344 0.641 + 205LEU CD2 3360 0.481 3.568 0.502 + 205LEU HD21 3361 0.562 3.540 0.451 + 205LEU HD22 3362 0.401 3.518 0.468 + 205LEU HD23 3363 0.466 3.666 0.490 + 205LEU C 3364 0.229 3.763 0.803 + 205LEU O 3365 0.119 3.766 0.748 + 206HIE N 3366 0.250 3.789 0.932 + 206HIE H 3367 0.344 3.782 0.968 + 206HIE CA 3368 0.143 3.827 1.024 + 206HIE HA 3369 0.076 3.753 1.019 + 206HIE CB 3370 0.200 3.841 1.166 + 206HIE HB1 3371 0.135 3.892 1.222 + 206HIE HB2 3372 0.287 3.890 1.161 + 206HIE CG 3373 0.225 3.710 1.235 + 206HIE ND1 3374 0.130 3.610 1.244 + 206HIE CE1 3375 0.179 3.509 1.313 + 206HIE HE1 3376 0.131 3.424 1.335 + 206HIE NE2 3377 0.303 3.539 1.349 + 206HIE HE2 3378 0.364 3.480 1.401 + 206HIE CD2 3379 0.334 3.664 1.301 + 206HIE HD2 3380 0.421 3.713 1.314 + 206HIE C 3381 0.078 3.960 0.983 + 206HIE O 3382 -0.046 3.976 0.981 + 207GLN N 3383 0.163 4.057 0.952 + 207GLN H 3384 0.261 4.038 0.959 + 207GLN CA 3385 0.122 4.191 0.909 + 207GLN HA 3386 0.070 4.235 0.982 + 207GLN CB 3387 0.247 4.273 0.877 + 207GLN HB1 3388 0.288 4.237 0.793 + 207GLN HB2 3389 0.312 4.263 0.952 + 207GLN CG 3390 0.225 4.418 0.855 + 207GLN HG1 3391 0.156 4.430 0.784 + 207GLN HG2 3392 0.311 4.460 0.826 + 207GLN CD 3393 0.177 4.488 0.980 + 207GLN OE1 3394 0.255 4.508 1.075 + 207GLN NE2 3395 0.050 4.527 0.980 + 207GLN HE21 3396 -0.007 4.510 0.900 + 207GLN HE22 3397 0.013 4.574 1.060 + 207GLN C 3398 0.036 4.173 0.785 + 207GLN O 3399 -0.082 4.202 0.785 + 208PHE N 3400 0.094 4.108 0.685 + 208PHE H 3401 0.187 4.074 0.698 + 208PHE CA 3402 0.028 4.084 0.558 + 208PHE HA 3403 0.012 4.177 0.524 + 208PHE CB 3404 0.121 4.002 0.469 + 208PHE HB1 3405 0.136 3.913 0.512 + 208PHE HB2 3406 0.209 4.049 0.460 + 208PHE CG 3407 0.068 3.978 0.331 + 208PHE CD1 3408 -0.032 3.885 0.308 + 208PHE HD1 3409 -0.067 3.831 0.385 + 208PHE CE1 3410 -0.082 3.865 0.184 + 208PHE HE1 3411 -0.155 3.798 0.169 + 208PHE CZ 3412 -0.033 3.938 0.078 + 208PHE HZ 3413 -0.069 3.924 -0.014 + 208PHE CE2 3414 0.067 4.032 0.099 + 208PHE HE2 3415 0.102 4.085 0.023 + 208PHE CD2 3416 0.116 4.051 0.225 + 208PHE HD2 3417 0.189 4.118 0.240 + 208PHE C 3418 -0.107 4.016 0.568 + 208PHE O 3419 -0.204 4.057 0.503 + 209THR N 3420 -0.113 3.905 0.641 + 209THR H 3421 -0.031 3.872 0.688 + 209THR CA 3422 -0.238 3.832 0.650 + 209THR HA 3423 -0.267 3.820 0.555 + 209THR CB 3424 -0.219 3.690 0.714 + 209THR HB 3425 -0.143 3.642 0.670 + 209THR CG2 3426 -0.194 3.696 0.864 + 209THR HG21 3427 -0.182 3.603 0.899 + 209THR HG22 3428 -0.111 3.748 0.882 + 209THR HG23 3429 -0.271 3.739 0.909 + 209THR OG1 3430 -0.336 3.612 0.689 + 209THR HG1 3431 -0.325 3.521 0.729 + 209THR C 3432 -0.345 3.916 0.721 + 209THR O 3433 -0.459 3.919 0.677 + 210PHE N 3434 -0.306 3.989 0.825 + 210PHE H 3435 -0.211 3.986 0.854 + 210PHE CA 3436 -0.400 4.074 0.898 + 210PHE HA 3437 -0.471 4.015 0.937 + 210PHE CB 3438 -0.325 4.145 1.011 + 210PHE HB1 3439 -0.241 4.186 0.974 + 210PHE HB2 3440 -0.301 4.078 1.081 + 210PHE CG 3441 -0.403 4.254 1.076 + 210PHE CD1 3442 -0.532 4.230 1.124 + 210PHE HD1 3443 -0.572 4.139 1.114 + 210PHE CE1 3444 -0.604 4.330 1.184 + 210PHE HE1 3445 -0.697 4.311 1.218 + 210PHE CZ 3446 -0.549 4.456 1.198 + 210PHE HZ 3447 -0.601 4.529 1.242 + 210PHE CE2 3448 -0.421 4.481 1.151 + 210PHE HE2 3449 -0.381 4.572 1.162 + 210PHE CD2 3450 -0.349 4.381 1.091 + 210PHE HD2 3451 -0.257 4.400 1.057 + 210PHE C 3452 -0.460 4.176 0.801 + 210PHE O 3453 -0.582 4.192 0.792 + 211ASP N 3454 -0.372 4.240 0.724 + 211ASP H 3455 -0.275 4.218 0.736 + 211ASP CA 3456 -0.408 4.339 0.624 + 211ASP HA 3457 -0.458 4.412 0.671 + 211ASP CB 3458 -0.280 4.399 0.560 + 211ASP HB1 3459 -0.308 4.456 0.483 + 211ASP HB2 3460 -0.224 4.323 0.526 + 211ASP CG 3461 -0.194 4.485 0.660 + 211ASP OD1 3462 -0.225 4.492 0.782 + 211ASP OD2 3463 -0.093 4.546 0.614 + 211ASP C 3464 -0.498 4.273 0.520 + 211ASP O 3465 -0.601 4.327 0.480 + 212LEU N 3466 -0.458 4.154 0.478 + 212LEU H 3467 -0.373 4.116 0.514 + 212LEU CA 3468 -0.535 4.078 0.382 + 212LEU HA 3469 -0.544 4.135 0.301 + 212LEU CB 3470 -0.459 3.948 0.348 + 212LEU HB1 3471 -0.452 3.897 0.434 + 212LEU HB2 3472 -0.368 3.976 0.318 + 212LEU CG 3473 -0.512 3.849 0.243 + 212LEU HG 3474 -0.576 3.787 0.287 + 212LEU CD1 3475 -0.591 3.917 0.130 + 212LEU HD11 3476 -0.622 3.848 0.065 + 212LEU HD12 3477 -0.670 3.965 0.169 + 212LEU HD13 3478 -0.532 3.983 0.083 + 212LEU CD2 3479 -0.393 3.770 0.187 + 212LEU HD21 3480 -0.425 3.705 0.118 + 212LEU HD22 3481 -0.327 3.833 0.145 + 212LEU HD23 3482 -0.348 3.721 0.262 + 212LEU C 3483 -0.674 4.048 0.440 + 212LEU O 3484 -0.772 4.047 0.368 + 213LEU N 3485 -0.683 4.027 0.571 + 213LEU H 3486 -0.600 4.032 0.628 + 213LEU CA 3487 -0.811 3.997 0.633 + 213LEU HA 3488 -0.849 3.925 0.575 + 213LEU CB 3489 -0.796 3.947 0.777 + 213LEU HB1 3490 -0.741 4.013 0.828 + 213LEU HB2 3491 -0.749 3.859 0.774 + 213LEU CG 3492 -0.928 3.927 0.855 + 213LEU HG 3493 -0.980 4.013 0.855 + 213LEU CD1 3494 -1.016 3.820 0.789 + 213LEU HD11 3495 -1.101 3.810 0.841 + 213LEU HD12 3496 -1.038 3.848 0.695 + 213LEU HD13 3497 -0.967 3.733 0.787 + 213LEU CD2 3498 -0.898 3.892 1.000 + 213LEU HD21 3499 -0.984 3.879 1.050 + 213LEU HD22 3500 -0.845 3.807 1.003 + 213LEU HD23 3501 -0.845 3.966 1.042 + 213LEU C 3502 -0.903 4.119 0.631 + 213LEU O 3503 -1.019 4.107 0.592 + 214ILE N 3504 -0.853 4.234 0.675 + 214ILE H 3505 -0.758 4.240 0.706 + 214ILE CA 3506 -0.939 4.352 0.675 + 214ILE HA 3507 -1.021 4.320 0.722 + 214ILE CB 3508 -0.880 4.472 0.760 + 214ILE HB 3509 -0.944 4.548 0.760 + 214ILE CG2 3510 -0.857 4.427 0.905 + 214ILE HG21 3511 -0.819 4.503 0.958 + 214ILE HG22 3512 -0.943 4.398 0.946 + 214ILE HG23 3513 -0.792 4.351 0.907 + 214ILE CG1 3514 -0.749 4.525 0.701 + 214ILE HG11 3515 -0.768 4.560 0.609 + 214ILE HG12 3516 -0.684 4.449 0.695 + 214ILE CD 3517 -0.683 4.638 0.781 + 214ILE HD1 3518 -0.598 4.667 0.735 + 214ILE HD2 3519 -0.745 4.716 0.787 + 214ILE HD3 3520 -0.661 4.606 0.873 + 214ILE C 3521 -0.981 4.389 0.531 + 214ILE O 3522 -1.097 4.423 0.508 + 215LYS N 3523 -0.892 4.367 0.434 + 215LYS H 3524 -0.802 4.330 0.458 + 215LYS CA 3525 -0.923 4.398 0.294 + 215LYS HA 3526 -0.968 4.486 0.301 + 215LYS CB 3527 -0.798 4.401 0.207 + 215LYS HB1 3528 -0.826 4.403 0.111 + 215LYS HB2 3529 -0.745 4.318 0.225 + 215LYS CG 3530 -0.706 4.515 0.228 + 215LYS HG1 3531 -0.666 4.510 0.320 + 215LYS HG2 3532 -0.756 4.601 0.218 + 215LYS CD 3533 -0.597 4.506 0.124 + 215LYS HD1 3534 -0.633 4.539 0.037 + 215LYS HD2 3535 -0.570 4.410 0.114 + 215LYS CE 3536 -0.475 4.589 0.160 + 215LYS HE1 3537 -0.435 4.554 0.245 + 215LYS HE2 3538 -0.501 4.684 0.172 + 215LYS NZ 3539 -0.375 4.577 0.051 + 215LYS HZ1 3540 -0.295 4.631 0.074 + 215LYS HZ2 3541 -0.349 4.481 0.039 + 215LYS HZ3 3542 -0.415 4.612 -0.034 + 215LYS C 3543 -1.013 4.293 0.230 + 215LYS O 3544 -1.089 4.326 0.139 + 216SER N 3545 -1.000 4.169 0.276 + 216SER H 3546 -0.937 4.154 0.352 + 216SER CA 3547 -1.072 4.051 0.223 + 216SER HA 3548 -1.011 4.024 0.149 + 216SER CB 3549 -1.087 3.943 0.330 + 216SER HB1 3550 -0.998 3.912 0.361 + 216SER HB2 3551 -1.140 3.866 0.295 + 216SER OG 3552 -1.156 3.993 0.444 + 216SER HG 3553 -1.164 3.921 0.512 + 216SER C 3554 -1.206 4.076 0.154 + 216SER O 3555 -1.217 4.055 0.033 + 217HIE N 3556 -1.303 4.126 0.231 + 217HIE H 3557 -1.283 4.143 0.327 + 217HIE CA 3558 -1.438 4.156 0.183 + 217HIE HA 3559 -1.481 4.066 0.180 + 217HIE CB 3560 -1.509 4.253 0.278 + 217HIE HB1 3561 -1.608 4.248 0.262 + 217HIE HB2 3562 -1.478 4.346 0.259 + 217HIE CG 3563 -1.485 4.226 0.424 + 217HIE ND1 3564 -1.377 4.277 0.492 + 217HIE CE1 3565 -1.380 4.236 0.618 + 217HIE HE1 3566 -1.314 4.259 0.689 + 217HIE NE2 3567 -1.487 4.160 0.633 + 217HIE HE2 3568 -1.515 4.115 0.719 + 217HIE CD2 3569 -1.554 4.152 0.513 + 217HIE HD2 3570 -1.639 4.102 0.496 + 217HIE C 3571 -1.439 4.217 0.042 + 217HIE O 3572 -1.490 4.156 -0.052 + 218MET N 3573 -1.381 4.336 0.028 + 218MET H 3574 -1.339 4.379 0.108 + 218MET CA 3575 -1.378 4.406 -0.100 + 218MET HA 3576 -1.469 4.384 -0.136 + 218MET CB 3577 -1.357 4.558 -0.075 + 218MET HB1 3578 -1.382 4.577 0.019 + 218MET HB2 3579 -1.418 4.608 -0.137 + 218MET CG 3580 -1.214 4.613 -0.098 + 218MET HG1 3581 -1.205 4.619 -0.197 + 218MET HG2 3582 -1.154 4.540 -0.064 + 218MET SD 3583 -1.179 4.773 -0.016 + 218MET CE 3584 -1.021 4.825 -0.100 + 218MET HE1 3585 -0.991 4.913 -0.063 + 218MET HE2 3586 -0.951 4.756 -0.084 + 218MET HE3 3587 -1.037 4.833 -0.198 + 218MET C 3588 -1.280 4.354 -0.208 + 218MET O 3589 -1.284 4.400 -0.322 + 219VAL N 3590 -1.194 4.258 -0.174 + 219VAL H 3591 -1.196 4.222 -0.081 + 219VAL CA 3592 -1.097 4.206 -0.270 + 219VAL HA 3593 -1.118 4.257 -0.354 + 219VAL CB 3594 -0.952 4.233 -0.221 + 219VAL HB 3595 -0.949 4.321 -0.173 + 219VAL CG1 3596 -0.908 4.128 -0.122 + 219VAL HG11 3597 -0.815 4.147 -0.092 + 219VAL HG12 3598 -0.970 4.128 -0.043 + 219VAL HG13 3599 -0.911 4.038 -0.166 + 219VAL CG2 3600 -0.858 4.246 -0.338 + 219VAL HG21 3601 -0.765 4.264 -0.304 + 219VAL HG22 3602 -0.858 4.161 -0.390 + 219VAL HG23 3603 -0.887 4.321 -0.396 + 219VAL C 3604 -1.115 4.056 -0.303 + 219VAL O 3605 -1.026 3.993 -0.362 + 220SER N 3606 -1.229 4.003 -0.260 + 220SER H 3607 -1.291 4.064 -0.210 + 220SER CA 3608 -1.275 3.864 -0.279 + 220SER HA 3609 -1.339 3.867 -0.202 + 220SER CB 3610 -1.337 3.846 -0.417 + 220SER HB1 3611 -1.411 3.912 -0.431 + 220SER HB2 3612 -1.372 3.753 -0.428 + 220SER OG 3613 -1.242 3.868 -0.518 + 220SER HG 3614 -1.285 3.856 -0.608 + 220SER C 3615 -1.191 3.740 -0.241 + 220SER O 3616 -1.220 3.629 -0.289 + 221VAL N 3617 -1.092 3.758 -0.153 + 221VAL H 3618 -1.074 3.850 -0.119 + 221VAL CA 3619 -1.008 3.648 -0.104 + 221VAL HA 3620 -0.989 3.585 -0.179 + 221VAL CB 3621 -0.874 3.700 -0.046 + 221VAL HB 3622 -0.892 3.758 0.034 + 221VAL CG1 3623 -0.788 3.584 -0.002 + 221VAL HG11 3624 -0.702 3.619 0.035 + 221VAL HG12 3625 -0.836 3.532 0.069 + 221VAL HG13 3626 -0.769 3.525 -0.080 + 221VAL CG2 3627 -0.801 3.786 -0.149 + 221VAL HG21 3628 -0.715 3.819 -0.110 + 221VAL HG22 3629 -0.781 3.731 -0.230 + 221VAL HG23 3630 -0.858 3.864 -0.174 + 221VAL C 3631 -1.089 3.586 0.012 + 221VAL O 3632 -1.148 3.661 0.091 + 222ASP N 3633 -1.097 3.452 0.020 + 222ASP H 3634 -1.048 3.395 -0.046 + 222ASP CA 3635 -1.176 3.387 0.127 + 222ASP HA 3636 -1.226 3.463 0.168 + 222ASP CB 3637 -1.278 3.286 0.067 + 222ASP HB1 3638 -1.293 3.309 -0.030 + 222ASP HB2 3639 -1.365 3.294 0.117 + 222ASP CG 3640 -1.233 3.138 0.073 + 222ASP OD1 3641 -1.133 3.098 0.009 + 222ASP OD2 3642 -1.304 3.062 0.141 + 222ASP C 3643 -1.092 3.331 0.246 + 222ASP O 3644 -0.978 3.283 0.227 + 223PHE N 3645 -1.143 3.351 0.368 + 223PHE H 3646 -1.231 3.397 0.376 + 223PHE CA 3647 -1.075 3.307 0.490 + 223PHE HA 3648 -0.990 3.265 0.458 + 223PHE CB 3649 -1.047 3.427 0.585 + 223PHE HB1 3650 -1.037 3.393 0.678 + 223PHE HB2 3651 -1.126 3.489 0.581 + 223PHE CG 3652 -0.922 3.509 0.552 + 223PHE CD1 3653 -0.925 3.610 0.455 + 223PHE HD1 3654 -1.011 3.630 0.408 + 223PHE CE1 3655 -0.811 3.684 0.425 + 223PHE HE1 3656 -0.815 3.756 0.355 + 223PHE CZ 3657 -0.692 3.658 0.490 + 223PHE HZ 3658 -0.610 3.711 0.468 + 223PHE CE2 3659 -0.688 3.559 0.586 + 223PHE HE2 3660 -0.602 3.540 0.634 + 223PHE CD2 3661 -0.803 3.484 0.617 + 223PHE HD2 3662 -0.798 3.412 0.687 + 223PHE C 3663 -1.160 3.204 0.567 + 223PHE O 3664 -1.274 3.233 0.601 + 224PRO N 3665 -1.105 3.085 0.593 + 224PRO CD 3666 -0.974 3.035 0.548 + 224PRO HD1 3667 -0.902 3.059 0.614 + 224PRO HD2 3668 -0.950 3.073 0.458 + 224PRO CG 3669 -0.997 2.888 0.542 + 224PRO HG1 3670 -0.911 2.837 0.545 + 224PRO HG2 3671 -1.048 2.863 0.459 + 224PRO CB 3672 -1.079 2.865 0.667 + 224PRO HB1 3673 -1.021 2.868 0.748 + 224PRO HB2 3674 -1.127 2.777 0.663 + 224PRO CA 3675 -1.178 2.981 0.666 + 224PRO HA 3676 -1.267 2.955 0.627 + 224PRO C 3677 -1.198 3.037 0.806 + 224PRO O 3678 -1.105 3.095 0.862 + 225GLU N 3679 -1.318 3.023 0.860 + 225GLU H 3680 -1.388 2.973 0.810 + 225GLU CA 3681 -1.351 3.079 0.991 + 225GLU HA 3682 -1.337 3.176 0.971 + 225GLU CB 3683 -1.494 3.044 1.030 + 225GLU HB1 3684 -1.500 3.045 1.130 + 225GLU HB2 3685 -1.513 2.951 0.997 + 225GLU CG 3686 -1.599 3.140 0.972 + 225GLU HG1 3687 -1.593 3.226 1.023 + 225GLU HG2 3688 -1.689 3.100 0.985 + 225GLU CD 3689 -1.580 3.170 0.822 + 225GLU OE1 3690 -1.571 3.075 0.742 + 225GLU OE2 3691 -1.576 3.289 0.785 + 225GLU C 3692 -1.258 3.055 1.108 + 225GLU O 3693 -1.232 3.146 1.186 + 226MET N 3694 -1.204 2.935 1.120 + 226MET H 3695 -1.225 2.863 1.054 + 226MET CA 3696 -1.115 2.908 1.233 + 226MET HA 3697 -1.167 2.928 1.316 + 226MET CB 3698 -1.072 2.761 1.233 + 226MET HB1 3699 -1.020 2.743 1.150 + 226MET HB2 3700 -1.154 2.704 1.234 + 226MET CG 3701 -0.986 2.720 1.352 + 226MET HG1 3702 -1.024 2.772 1.429 + 226MET HG2 3703 -0.895 2.755 1.331 + 226MET SD 3704 -0.986 2.543 1.382 + 226MET CE 3705 -0.932 2.484 1.217 + 226MET HE1 3706 -0.927 2.384 1.217 + 226MET HE2 3707 -0.998 2.514 1.148 + 226MET HE3 3708 -0.842 2.522 1.195 + 226MET C 3709 -0.994 2.997 1.224 + 226MET O 3710 -0.946 3.052 1.323 + 227MET N 3711 -0.947 3.013 1.102 + 227MET H 3712 -0.992 2.966 1.026 + 227MET CA 3713 -0.831 3.095 1.074 + 227MET HA 3714 -0.764 3.078 1.146 + 227MET CB 3715 -0.775 3.053 0.940 + 227MET HB1 3716 -0.851 3.030 0.879 + 227MET HB2 3717 -0.717 2.972 0.952 + 227MET CG 3718 -0.694 3.155 0.872 + 227MET HG1 3719 -0.609 3.164 0.925 + 227MET HG2 3720 -0.745 3.240 0.877 + 227MET SD 3721 -0.667 3.099 0.707 + 227MET CE 3722 -0.487 3.116 0.698 + 227MET HE1 3723 -0.455 3.087 0.608 + 227MET HE2 3724 -0.462 3.212 0.714 + 227MET HE3 3725 -0.445 3.059 0.768 + 227MET C 3726 -0.868 3.243 1.079 + 227MET O 3727 -0.798 3.323 1.142 + 228ALA N 3728 -0.979 3.280 1.015 + 228ALA H 3729 -1.032 3.212 0.966 + 228ALA CA 3730 -1.022 3.419 1.017 + 228ALA HA 3731 -0.959 3.473 0.961 + 228ALA CB 3732 -1.162 3.431 0.959 + 228ALA HB1 3733 -1.190 3.527 0.961 + 228ALA HB2 3734 -1.162 3.398 0.865 + 228ALA HB3 3735 -1.225 3.376 1.013 + 228ALA C 3736 -1.021 3.462 1.163 + 228ALA O 3737 -0.965 3.567 1.197 + 229GLU N 3738 -1.074 3.376 1.250 + 229GLU H 3739 -1.110 3.289 1.216 + 229GLU CA 3740 -1.081 3.405 1.393 + 229GLU HA 3741 -1.128 3.493 1.395 + 229GLU CB 3742 -1.161 3.299 1.466 + 229GLU HB1 3743 -1.109 3.214 1.466 + 229GLU HB2 3744 -1.247 3.285 1.418 + 229GLU CG 3745 -1.193 3.336 1.611 + 229GLU HG1 3746 -1.201 3.435 1.618 + 229GLU HG2 3747 -1.118 3.304 1.669 + 229GLU CD 3748 -1.322 3.273 1.660 + 229GLU OE1 3749 -1.428 3.310 1.607 + 229GLU OE2 3750 -1.317 3.187 1.751 + 229GLU C 3751 -0.944 3.424 1.459 + 229GLU O 3752 -0.925 3.514 1.540 + 230ILE N 3753 -0.848 3.342 1.424 + 230ILE H 3754 -0.865 3.270 1.357 + 230ILE CA 3755 -0.716 3.356 1.484 + 230ILE HA 3756 -0.732 3.366 1.582 + 230ILE CB 3757 -0.627 3.229 1.457 + 230ILE HB 3758 -0.634 3.204 1.360 + 230ILE CG2 3759 -0.478 3.254 1.485 + 230ILE HG21 3760 -0.426 3.170 1.466 + 230ILE HG22 3761 -0.444 3.327 1.426 + 230ILE HG23 3762 -0.465 3.280 1.580 + 230ILE CG1 3763 -0.680 3.112 1.543 + 230ILE HG11 3764 -0.770 3.086 1.509 + 230ILE HG12 3765 -0.688 3.144 1.638 + 230ILE CD 3766 -0.591 2.989 1.543 + 230ILE HD1 3767 -0.632 2.919 1.601 + 230ILE HD2 3768 -0.583 2.955 1.449 + 230ILE HD3 3769 -0.501 3.013 1.578 + 230ILE C 3770 -0.651 3.484 1.432 + 230ILE O 3771 -0.589 3.558 1.509 + 231ILE N 3772 -0.673 3.518 1.306 + 231ILE H 3773 -0.733 3.461 1.249 + 231ILE CA 3774 -0.610 3.637 1.253 + 231ILE HA 3775 -0.514 3.625 1.276 + 231ILE CB 3776 -0.629 3.649 1.099 + 231ILE HB 3777 -0.727 3.654 1.078 + 231ILE CG2 3778 -0.561 3.776 1.045 + 231ILE HG21 3779 -0.574 3.781 0.946 + 231ILE HG22 3780 -0.602 3.856 1.088 + 231ILE HG23 3781 -0.463 3.773 1.065 + 231ILE CG1 3782 -0.572 3.525 1.028 + 231ILE HG11 3783 -0.584 3.537 0.929 + 231ILE HG12 3784 -0.624 3.445 1.058 + 231ILE CD 3785 -0.424 3.498 1.055 + 231ILE HD1 3786 -0.395 3.416 1.005 + 231ILE HD2 3787 -0.370 3.576 1.024 + 231ILE HD3 3788 -0.410 3.484 1.153 + 231ILE C 3789 -0.664 3.762 1.320 + 231ILE O 3790 -0.588 3.853 1.352 + 232SER N 3791 -0.793 3.761 1.352 + 232SER H 3792 -0.847 3.679 1.334 + 232SER CA 3793 -0.858 3.876 1.413 + 232SER HA 3794 -0.801 3.950 1.377 + 232SER CB 3795 -1.005 3.882 1.367 + 232SER HB1 3796 -1.019 3.824 1.287 + 232SER HB2 3797 -1.031 3.976 1.345 + 232SER OG 3798 -1.096 3.838 1.465 + 232SER HG 3799 -1.189 3.844 1.429 + 232SER C 3800 -0.847 3.892 1.565 + 232SER O 3801 -0.882 3.997 1.619 + 233VAL N 3802 -0.794 3.794 1.635 + 233VAL H 3803 -0.758 3.713 1.588 + 233VAL CA 3804 -0.789 3.803 1.780 + 233VAL HA 3805 -0.814 3.898 1.795 + 233VAL CB 3806 -0.884 3.697 1.844 + 233VAL HB 3807 -0.855 3.605 1.818 + 233VAL CG1 3808 -0.879 3.704 1.998 + 233VAL HG11 3809 -0.941 3.636 2.037 + 233VAL HG12 3810 -0.786 3.687 2.029 + 233VAL HG13 3811 -0.908 3.796 2.027 + 233VAL CG2 3812 -1.027 3.715 1.793 + 233VAL HG21 3813 -1.087 3.646 1.835 + 233VAL HG22 3814 -1.060 3.806 1.817 + 233VAL HG23 3815 -1.029 3.703 1.694 + 233VAL C 3816 -0.652 3.781 1.839 + 233VAL O 3817 -0.612 3.850 1.933 + 234GLN N 3818 -0.581 3.682 1.786 + 234GLN H 3819 -0.619 3.630 1.710 + 234GLN CA 3820 -0.450 3.648 1.838 + 234GLN HA 3821 -0.452 3.678 1.933 + 234GLN CB 3822 -0.425 3.496 1.828 + 234GLN HB1 3823 -0.337 3.477 1.872 + 234GLN HB2 3824 -0.419 3.472 1.731 + 234GLN CG 3825 -0.531 3.405 1.893 + 234GLN HG1 3826 -0.502 3.310 1.882 + 234GLN HG2 3827 -0.618 3.419 1.845 + 234GLN CD 3828 -0.553 3.432 2.042 + 234GLN OE1 3829 -0.666 3.428 2.090 + 234GLN NE2 3830 -0.445 3.459 2.115 + 234GLN HE21 3831 -0.354 3.461 2.073 + 234GLN HE22 3832 -0.454 3.477 2.213 + 234GLN C 3833 -0.343 3.722 1.764 + 234GLN O 3834 -0.242 3.757 1.823 + 235VAL N 3835 -0.362 3.745 1.634 + 235VAL H 3836 -0.446 3.713 1.589 + 235VAL CA 3837 -0.261 3.817 1.557 + 235VAL HA 3838 -0.177 3.769 1.582 + 235VAL CB 3839 -0.284 3.803 1.403 + 235VAL HB 3840 -0.379 3.825 1.381 + 235VAL CG1 3841 -0.195 3.899 1.327 + 235VAL HG11 3842 -0.211 3.889 1.229 + 235VAL HG12 3843 -0.215 3.993 1.355 + 235VAL HG13 3844 -0.099 3.879 1.347 + 235VAL CG2 3845 -0.250 3.662 1.357 + 235VAL HG21 3846 -0.265 3.654 1.259 + 235VAL HG22 3847 -0.155 3.642 1.378 + 235VAL HG23 3848 -0.309 3.597 1.405 + 235VAL C 3849 -0.243 3.962 1.603 + 235VAL O 3850 -0.129 4.008 1.617 + 236PRO N 3851 -0.353 4.037 1.629 + 236PRO CD 3852 -0.496 4.009 1.604 + 236PRO HD1 3853 -0.534 3.952 1.677 + 236PRO HD2 3854 -0.508 3.963 1.516 + 236PRO CG 3855 -0.557 4.149 1.604 + 236PRO HG1 3856 -0.654 4.148 1.626 + 236PRO HG2 3857 -0.544 4.195 1.516 + 236PRO CB 3858 -0.480 4.216 1.709 + 236PRO HB1 3859 -0.507 4.183 1.799 + 236PRO HB2 3860 -0.492 4.315 1.705 + 236PRO CA 3861 -0.337 4.175 1.674 + 236PRO HA 3862 -0.295 4.231 1.602 + 236PRO C 3863 -0.244 4.188 1.794 + 236PRO O 3864 -0.162 4.280 1.802 + 237LYS N 3865 -0.249 4.091 1.885 + 237LYS H 3866 -0.313 4.015 1.872 + 237LYS CA 3867 -0.163 4.094 2.003 + 237LYS HA 3868 -0.182 4.183 2.043 + 237LYS CB 3869 -0.199 3.981 2.102 + 237LYS HB1 3870 -0.149 3.996 2.187 + 237LYS HB2 3871 -0.171 3.894 2.062 + 237LYS CG 3872 -0.349 3.970 2.138 + 237LYS HG1 3873 -0.399 3.944 2.056 + 237LYS HG2 3874 -0.380 4.059 2.170 + 237LYS CD 3875 -0.375 3.865 2.248 + 237LYS HD1 3876 -0.320 3.888 2.328 + 237LYS HD2 3877 -0.349 3.775 2.213 + 237LYS CE 3878 -0.523 3.862 2.289 + 237LYS HE1 3879 -0.578 3.837 2.209 + 237LYS HE2 3880 -0.550 3.954 2.320 + 237LYS NZ 3881 -0.555 3.766 2.399 + 237LYS HZ1 3882 -0.653 3.770 2.419 + 237LYS HZ2 3883 -0.531 3.673 2.370 + 237LYS HZ3 3884 -0.503 3.790 2.480 + 237LYS C 3885 -0.015 4.087 1.968 + 237LYS O 3886 0.069 4.136 2.042 + 238ILE N 3887 0.019 4.026 1.855 + 238ILE H 3888 -0.054 3.990 1.795 + 238ILE CA 3889 0.159 4.010 1.814 + 238ILE HA 3890 0.208 4.001 1.901 + 238ILE CB 3891 0.182 3.883 1.722 + 238ILE HB 3892 0.124 3.888 1.640 + 238ILE CG2 3893 0.329 3.876 1.674 + 238ILE HG21 3894 0.342 3.796 1.617 + 238ILE HG22 3895 0.351 3.959 1.622 + 238ILE HG23 3896 0.389 3.870 1.754 + 238ILE CG1 3897 0.145 3.754 1.799 + 238ILE HG11 3898 0.055 3.768 1.841 + 238ILE HG12 3899 0.214 3.741 1.871 + 238ILE CD 3900 0.139 3.627 1.719 + 238ILE HD1 3901 0.114 3.551 1.779 + 238ILE HD2 3902 0.069 3.636 1.647 + 238ILE HD3 3903 0.228 3.609 1.677 + 238ILE C 3904 0.208 4.135 1.745 + 238ILE O 3905 0.320 4.182 1.769 + 239LEU N 3906 0.122 4.189 1.659 + 239LEU H 3907 0.033 4.145 1.645 + 239LEU CA 3908 0.152 4.311 1.583 + 239LEU HA 3909 0.240 4.297 1.539 + 239LEU CB 3910 0.044 4.332 1.475 + 239LEU HB1 3911 0.067 4.414 1.423 + 239LEU HB2 3912 -0.045 4.346 1.520 + 239LEU CG 3913 0.032 4.213 1.378 + 239LEU HG 3914 0.019 4.129 1.431 + 239LEU CD1 3915 -0.086 4.229 1.290 + 239LEU HD11 3916 -0.092 4.151 1.228 + 239LEU HD12 3917 -0.169 4.234 1.346 + 239LEU HD13 3918 -0.077 4.313 1.237 + 239LEU CD2 3919 0.158 4.197 1.295 + 239LEU HD21 3920 0.147 4.119 1.234 + 239LEU HD22 3921 0.174 4.280 1.242 + 239LEU HD23 3922 0.236 4.181 1.356 + 239LEU C 3923 0.164 4.432 1.678 + 239LEU O 3924 0.250 4.520 1.659 + 240SER N 3925 0.085 4.428 1.786 + 240SER H 3926 0.023 4.351 1.798 + 240SER CA 3927 0.087 4.533 1.885 + 240SER HA 3928 0.113 4.612 1.831 + 240SER CB 3929 -0.052 4.553 1.948 + 240SER HB1 3930 -0.122 4.559 1.876 + 240SER HB2 3931 -0.053 4.636 2.003 + 240SER OG 3932 -0.091 4.447 2.033 + 240SER HG 3933 -0.182 4.467 2.071 + 240SER C 3934 0.194 4.513 1.993 + 240SER O 3935 0.212 4.598 2.079 + 241GLY N 3936 0.268 4.403 1.989 + 241GLY H 3937 0.253 4.335 1.917 + 241GLY CA 3938 0.373 4.381 2.088 + 241GLY HA1 3939 0.415 4.471 2.103 + 241GLY HA2 3940 0.439 4.320 2.045 + 241GLY C 3941 0.332 4.323 2.223 + 241GLY O 3942 0.417 4.316 2.313 + 242LYS N 3943 0.207 4.279 2.240 + 242LYS H 3944 0.142 4.288 2.165 + 242LYS CA 3945 0.162 4.218 2.367 + 242LYS HA 3946 0.207 4.272 2.438 + 242LYS CB 3947 0.010 4.232 2.381 + 242LYS HB1 3948 -0.018 4.203 2.472 + 242LYS HB2 3949 -0.034 4.173 2.313 + 242LYS CG 3950 -0.036 4.375 2.358 + 242LYS HG1 3951 -0.010 4.404 2.266 + 242LYS HG2 3952 0.009 4.435 2.425 + 242LYS CD 3953 -0.183 4.390 2.373 + 242LYS HD1 3954 -0.229 4.312 2.331 + 242LYS HD2 3955 -0.212 4.474 2.327 + 242LYS CE 3956 -0.219 4.398 2.516 + 242LYS HE1 3957 -0.192 4.486 2.554 + 242LYS HE2 3958 -0.174 4.324 2.567 + 242LYS NZ 3959 -0.365 4.382 2.526 + 242LYS HZ1 3960 -0.393 4.386 2.622 + 242LYS HZ2 3961 -0.410 4.455 2.475 + 242LYS HZ3 3962 -0.392 4.293 2.488 + 242LYS C 3963 0.206 4.070 2.384 + 242LYS O 3964 0.204 4.014 2.493 + 243VAL N 3965 0.250 4.011 2.273 + 243VAL H 3966 0.248 4.066 2.189 + 243VAL CA 3967 0.299 3.875 2.262 + 243VAL HA 3968 0.310 3.835 2.354 + 243VAL CB 3969 0.203 3.787 2.182 + 243VAL HB 3970 0.180 3.833 2.096 + 243VAL CG1 3971 0.266 3.655 2.148 + 243VAL HG11 3972 0.201 3.600 2.095 + 243VAL HG12 3973 0.348 3.671 2.093 + 243VAL HG13 3974 0.291 3.607 2.232 + 243VAL CG2 3975 0.074 3.767 2.259 + 243VAL HG21 3976 0.011 3.710 2.205 + 243VAL HG22 3977 0.093 3.723 2.346 + 243VAL HG23 3978 0.031 3.856 2.276 + 243VAL C 3979 0.427 3.891 2.181 + 243VAL O 3980 0.422 3.939 2.067 + 244LYS N 3981 0.540 3.850 2.236 + 244LYS H 3982 0.539 3.808 2.326 + 244LYS CA 3983 0.664 3.868 2.165 + 244LYS HA 3984 0.634 3.894 2.073 + 244LYS CB 3985 0.748 3.975 2.235 + 244LYS HB1 3986 0.694 4.059 2.243 + 244LYS HB2 3987 0.829 3.994 2.179 + 244LYS CG 3988 0.795 3.935 2.373 + 244LYS HG1 3989 0.846 3.849 2.367 + 244LYS HG2 3990 0.716 3.923 2.432 + 244LYS CD 3991 0.885 4.041 2.433 + 244LYS HD1 3992 0.840 4.130 2.427 + 244LYS HD2 3993 0.971 4.043 2.383 + 244LYS CE 3994 0.912 4.009 2.578 + 244LYS HE1 3995 0.968 3.926 2.585 + 244LYS HE2 3996 0.826 3.995 2.627 + 244LYS NZ 3997 0.986 4.120 2.642 + 244LYS HZ1 3998 1.004 4.098 2.738 + 244LYS HZ2 3999 1.073 4.134 2.595 + 244LYS HZ3 4000 0.932 4.204 2.637 + 244LYS C 4001 0.745 3.741 2.156 + 244LYS O 4002 0.729 3.647 2.233 + 245PRO N 4003 0.827 3.733 2.052 + 245PRO CD 4004 0.806 3.813 1.930 + 245PRO HD1 4005 0.861 3.897 1.932 + 245PRO HD2 4006 0.709 3.837 1.918 + 245PRO CG 4007 0.853 3.720 1.821 + 245PRO HG1 4008 0.881 3.770 1.739 + 245PRO HG2 4009 0.784 3.652 1.798 + 245PRO CB 4010 0.971 3.656 1.888 + 245PRO HB1 4011 1.047 3.721 1.894 + 245PRO HB2 4012 1.001 3.575 1.838 + 245PRO CA 4013 0.915 3.621 2.025 + 245PRO HA 4014 0.867 3.533 2.028 + 245PRO C 4015 1.025 3.618 2.130 + 245PRO O 4016 1.056 3.720 2.189 + 246ILE N 4017 1.081 3.501 2.154 + 246ILE H 4018 1.049 3.421 2.104 + 246ILE CA 4019 1.188 3.485 2.250 + 246ILE HA 4020 1.196 3.569 2.303 + 246ILE CB 4021 1.163 3.366 2.343 + 246ILE HB 4022 1.158 3.283 2.289 + 246ILE CG2 4023 1.274 3.354 2.444 + 246ILE HG21 4024 1.256 3.276 2.504 + 246ILE HG22 4025 1.361 3.339 2.395 + 246ILE HG23 4026 1.280 3.438 2.498 + 246ILE CG1 4027 1.031 3.383 2.417 + 246ILE HG11 4028 0.959 3.407 2.352 + 246ILE HG12 4029 1.041 3.457 2.484 + 246ILE CD 4030 0.992 3.257 2.490 + 246ILE HD1 4031 0.905 3.271 2.537 + 246ILE HD2 4032 0.982 3.182 2.424 + 246ILE HD3 4033 1.063 3.233 2.556 + 246ILE C 4034 1.309 3.451 2.165 + 246ILE O 4035 1.313 3.346 2.103 + 247TYR N 4036 1.405 3.541 2.160 + 247TYR H 4037 1.396 3.626 2.213 + 247TYR CA 4038 1.523 3.519 2.080 + 247TYR HA 4039 1.494 3.453 2.010 + 247TYR CB 4040 1.572 3.651 2.016 + 247TYR HB1 4041 1.660 3.636 1.973 + 247TYR HB2 4042 1.581 3.720 2.088 + 247TYR CG 4043 1.478 3.705 1.912 + 247TYR CD1 4044 1.360 3.770 1.948 + 247TYR HD1 4045 1.340 3.784 2.045 + 247TYR CE1 4046 1.270 3.814 1.853 + 247TYR HE1 4047 1.185 3.860 1.881 + 247TYR CZ 4048 1.297 3.795 1.717 + 247TYR OH 4049 1.207 3.838 1.621 + 247TYR HH 4050 1.242 3.816 1.530 + 247TYR CE2 4051 1.414 3.732 1.679 + 247TYR HE2 4052 1.434 3.718 1.582 + 247TYR CD2 4053 1.504 3.688 1.777 + 247TYR HD2 4054 1.589 3.642 1.749 + 247TYR C 4055 1.635 3.458 2.161 + 247TYR O 4056 1.636 3.467 2.283 + 248PHE N 4057 1.730 3.396 2.092 + 248PHE H 4058 1.722 3.390 1.992 + 248PHE CA 4059 1.844 3.338 2.158 + 248PHE HA 4060 1.813 3.306 2.248 + 248PHE CB 4061 1.899 3.218 2.079 + 248PHE HB1 4062 1.994 3.201 2.107 + 248PHE HB2 4063 1.897 3.240 1.981 + 248PHE CG 4064 1.821 3.092 2.099 + 248PHE CD1 4065 1.701 3.070 2.033 + 248PHE HD1 4066 1.667 3.140 1.968 + 248PHE CE1 4067 1.626 2.955 2.054 + 248PHE HE1 4068 1.540 2.942 2.006 + 248PHE CZ 4069 1.673 2.859 2.143 + 248PHE HZ 4070 1.620 2.776 2.158 + 248PHE CE2 4071 1.794 2.879 2.210 + 248PHE HE2 4072 1.828 2.810 2.274 + 248PHE CD2 4073 1.867 2.995 2.188 + 248PHE HD2 4074 1.954 3.009 2.236 + 248PHE C 4075 1.949 3.446 2.171 + 248PHE O 4076 2.013 3.457 2.274 + 249HIE N 4077 1.960 3.530 2.069 + 249HIE H 4078 1.899 3.522 1.991 + 249HIE CA 4079 2.061 3.635 2.069 + 249HIE HA 4080 2.110 3.621 2.156 + 249HIE CB 4081 2.152 3.617 1.947 + 249HIE HB1 4082 2.233 3.675 1.959 + 249HIE HB2 4083 2.103 3.646 1.865 + 249HIE CG 4084 2.199 3.476 1.925 + 249HIE ND1 4085 2.329 3.434 1.949 + 249HIE CE1 4086 2.341 3.306 1.917 + 249HIE HE1 4087 2.425 3.252 1.925 + 249HIE NE2 4088 2.225 3.263 1.873 + 249HIE HE2 4089 2.205 3.170 1.841 + 249HIE CD2 4090 2.134 3.367 1.876 + 249HIE HD2 4091 2.038 3.363 1.848 + 249HIE C 4092 2.004 3.778 2.074 + 249HIE O 4093 2.035 3.860 1.990 + 250THR N 4094 1.921 3.805 2.174 + 250THR H 4095 1.898 3.733 2.239 + 250THR CA 4096 1.860 3.938 2.192 + 250THR HA 4097 1.836 3.964 2.098 + 250THR CB 4098 1.738 3.931 2.285 + 250THR HB 4099 1.765 3.947 2.380 + 250THR CG2 4100 1.630 4.034 2.242 + 250THR HG21 4101 1.552 4.028 2.304 + 250THR HG22 4102 1.669 4.126 2.246 + 250THR HG23 4103 1.601 4.014 2.148 + 250THR OG1 4104 1.684 3.798 2.284 + 250THR HG1 4105 1.605 3.794 2.345 + 250THR C 4106 1.956 4.040 2.257 + 250THR OC1 4107 2.067 4.000 2.296 + 250THR OC2 4108 1.915 4.156 2.278 + 5.46852 4.67324 5.81277 diff --git a/utils/convert-xyz-plugin/tests/test_convert_xyz.py b/utils/convert-xyz-plugin/tests/test_convert_xyz.py new file mode 100644 index 00000000..c0aafd21 --- /dev/null +++ b/utils/convert-xyz-plugin/tests/test_convert_xyz.py @@ -0,0 +1,27 @@ +"""Tests for convert_xyz.""" +import sys +from pathlib import Path + +current_dir = Path(__file__).resolve().parent +target_dir = current_dir.parent.parent.parent / "cwl_utils" +sys.path.append(str(target_dir)) + +from cwl_utilities import call_cwltool # noqa: E402 +from cwl_utilities import create_input_yaml # noqa: E402 +from cwl_utilities import parse_cwl_arguments # noqa: E402 + + +def test_convert_xyz() -> None: + """Test convert_xyz.""" + cwl_file = Path("convert_xyz.cwl") + input_to_props = parse_cwl_arguments(cwl_file) + input_gro_path = "protein_1e3g.gro" + input_gro_path = str(Path(__file__).resolve().parent / Path(input_gro_path)) + input_to_props["input_path"]["path"] = input_gro_path + + input_to_props["output_xyz_path"] = "protein.xyz" + input_yaml_path = Path("convert_xyz.yml") + create_input_yaml(input_to_props, input_yaml_path) + call_cwltool(cwl_file, input_yaml_path) + + assert Path("protein.xyz").exists()