From 8977493c650b463751cac35ca73263b78f43a83d Mon Sep 17 00:00:00 2001 From: "Yu-Yuan (Stuart) Yang" Date: Thu, 17 Jul 2025 13:17:15 +0100 Subject: [PATCH 1/4] protein_helper function (#275) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * protein_helper function * add test data, fix type hint * implcit hbond notebook update * lite cif parser, aa templates * update to fix comments on protein helper function * first version of the protein helper function * add comment and new explicit variable name * Update prolif/protein_helper.py Co-authored-by: Cédric Bouysset * Update prolif/protein_helper.py Co-authored-by: Cédric Bouysset * update with comments, differentiate from pdbinf * Move constants to constants, fix various issues * add test functions * add more test functions, fix type check * fix bugs: check the number of res heavy atms * add test functions and test data, add feature: using SMILES template in protein helper function * add more tests for protein helper * add more tests * add more tests * add more tests * fix not coverd lines * pass type check and update notebook * Update prolif/io/protein_helper.py Co-authored-by: Cédric Bouysset * Update tests/test_io.py Co-authored-by: Cédric Bouysset * Update tests/test_io.py Co-authored-by: Cédric Bouysset * update test_io.py * inverse the role of protein helper function * update function for using SMILES template * fix tests to cover all lines * update benzamidine test file * Update tests/test_io.py use contextlib Co-authored-by: Cédric Bouysset * Update tests/test_io.py Co-authored-by: Cédric Bouysset * not sure why pytest.raises is not working with mark.parameterize * find bugs and all should be fixed * update data path and remove redundant files * update path in notebook * update implicitHbond data readme.md --------- Co-authored-by: Cédric Bouysset --- docs/notebooks/implicit-hbond.ipynb | 3958 ++++++ prolif/constants.py | 293 + .../ligand_files/1.D.sdf | 44 + .../ligand_files/1.D_protonated.sdf | 70 + .../1s2g__1__1.A_2.C__1.D/receptor.pdb | 2522 ++++ .../1s2g__1__1.A_2.C__1.D/receptor_hsd.pdb | 2522 ++++ .../receptor_ph7_amber.pdb | 5252 ++++++++ .../receptor_ph7_amber2.pdb | 10307 ++++++++++++++++ prolif/data/implicitHbond/README.md | 17 + prolif/data/protein_helper/ben_test.pdb | 28 + prolif/data/protein_helper/templates/ACE.cif | 162 + prolif/data/protein_helper/templates/BEN.cif | 121 + prolif/data/protein_helper/templates/NME.cif | 105 + prolif/data/protein_helper/templates/TPO.cif | 155 + .../protein_helper/templates/standard_aa.cif | 1432 +++ .../templates/standard_aa_name.xml | 282 + prolif/data/protein_helper/tpo.pdb | 33 + prolif/io/__init__.py | 0 prolif/io/cif.py | 120 + prolif/io/protein_helper.py | 631 + prolif/io/xml.py | 37 + tests/test_constants.py | 78 + tests/test_io.py | 443 + 23 files changed, 28612 insertions(+) create mode 100644 docs/notebooks/implicit-hbond.ipynb create mode 100644 prolif/constants.py create mode 100644 prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/ligand_files/1.D.sdf create mode 100644 prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/ligand_files/1.D_protonated.sdf create mode 100644 prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor.pdb create mode 100644 prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_hsd.pdb create mode 100644 prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_ph7_amber.pdb create mode 100644 prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_ph7_amber2.pdb create mode 100644 prolif/data/implicitHbond/README.md create mode 100644 prolif/data/protein_helper/ben_test.pdb create mode 100644 prolif/data/protein_helper/templates/ACE.cif create mode 100644 prolif/data/protein_helper/templates/BEN.cif create mode 100644 prolif/data/protein_helper/templates/NME.cif create mode 100644 prolif/data/protein_helper/templates/TPO.cif create mode 100644 prolif/data/protein_helper/templates/standard_aa.cif create mode 100644 prolif/data/protein_helper/templates/standard_aa_name.xml create mode 100644 prolif/data/protein_helper/tpo.pdb create mode 100644 prolif/io/__init__.py create mode 100644 prolif/io/cif.py create mode 100644 prolif/io/protein_helper.py create mode 100644 prolif/io/xml.py create mode 100644 tests/test_constants.py create mode 100644 tests/test_io.py diff --git a/docs/notebooks/implicit-hbond.ipynb b/docs/notebooks/implicit-hbond.ipynb new file mode 100644 index 00000000..2641d945 --- /dev/null +++ b/docs/notebooks/implicit-hbond.ipynb @@ -0,0 +1,3958 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/yuyang/Project_local/ProLIF/.venv/lib/python3.11/site-packages/MDAnalysis/topology/TPRParser.py:161: DeprecationWarning: 'xdrlib' is deprecated and slated for removal in Python 3.13\n", + " import xdrlib\n" + ] + } + ], + "source": [ + "import MDAnalysis as mda\n", + "\n", + "import prolif as plf\n", + "from prolif.datafiles import datapath" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Explicit H-bond interaction method (standard method)" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "332" + ] + }, + "execution_count": 2, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# Path to file\n", + "data_path = datapath / \"implicitHbond/1s2g__1__1.A_2.C__1.D\"\n", + "protein_path = data_path / \"receptor_ph7_amber2.pdb\"\n", + "u = mda.Universe(str(protein_path))\n", + "protein_mol = plf.Molecule.from_mda(u)\n", + "protein_mol.n_residues" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [ + { + "data": { + "image/svg+xml": [ + "\n", + "\n", + " \n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "" + ], + "text/plain": [ + "" + ] + }, + "execution_count": 3, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# check that residues 260 to 262 were processed correctly\n", + "# remove the `slice(260, 263)` part to show all residues\n", + "plf.display_residues(protein_mol, slice(100, 120))" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "data": { + "image/svg+xml": [ + "\n", + "\n", + " \n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "" + ], + "text/plain": [ + "" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "supplier = plf.sdf_supplier(data_path / \"ligand_files/1.D_protonated.sdf\")\n", + "ligand = supplier[0]\n", + "plf.display_residues(ligand, size=(400, 200))" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "['Anionic',\n", + " 'CationPi',\n", + " 'Cationic',\n", + " 'EdgeToFace',\n", + " 'FaceToFace',\n", + " 'HBAcceptor',\n", + " 'HBDonor',\n", + " 'Hydrophobic',\n", + " 'MetalAcceptor',\n", + " 'MetalDonor',\n", + " 'PiCation',\n", + " 'PiStacking',\n", + " 'VdWContact',\n", + " 'XBAcceptor',\n", + " 'XBDonor']" + ] + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "plf.Fingerprint.list_available()" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "4eae54be7f624d2395e69c0c0eecff60", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + " 0%| | 0/1 [00:00" + ] + }, + "execution_count": 6, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# use default interactions\n", + "fp_count = plf.Fingerprint(count=True)\n", + "fp_count.run_from_iterable([ligand], protein_mol)" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
\n", + "\n", + "\n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + "
Frame0
ligandproteininteraction
UNL1TYR11.AVdWContact1
GLY13.AVdWContact2
SER14.AHBAcceptor1
VdWContact2
TYR17.AHBDonor1
VdWContact1
PRO44.AHydrophobic3
VdWContact1
PHE45.AHydrophobic13
TRP67.AHydrophobic1
THR71.AHydrophobic2
ASP75.AVdWContact4
ASP95.AVdWContact5
GLU101.AVdWContact3
ASN128.BVdWContact4
LEU129.BHydrophobic5
MET130.BHydrophobic1
VdWContact2
TYR167.BHBDonor1
VdWContact3
\n", + "
" + ], + "text/plain": [ + "Frame 0\n", + "ligand protein interaction \n", + "UNL1 TYR11.A VdWContact 1\n", + " GLY13.A VdWContact 2\n", + " SER14.A HBAcceptor 1\n", + " VdWContact 2\n", + " TYR17.A HBDonor 1\n", + " VdWContact 1\n", + " PRO44.A Hydrophobic 3\n", + " VdWContact 1\n", + " PHE45.A Hydrophobic 13\n", + " TRP67.A Hydrophobic 1\n", + " THR71.A Hydrophobic 2\n", + " ASP75.A VdWContact 4\n", + " ASP95.A VdWContact 5\n", + " GLU101.A VdWContact 3\n", + " ASN128.B VdWContact 4\n", + " LEU129.B Hydrophobic 5\n", + " MET130.B Hydrophobic 1\n", + " VdWContact 2\n", + " TYR167.B HBDonor 1\n", + " VdWContact 3" + ] + }, + "execution_count": 7, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "df = fp_count.to_dataframe()\n", + "df.T" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "" + ], + "text/plain": [ + "" + ] + }, + "execution_count": 8, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "view = fp_count.plot_lignetwork(ligand, kind=\"frame\", frame=0, display_all=True)\n", + "view" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [ + { + "data": { + "application/3dmoljs_load.v0": "
\n

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

\n
\n", + "text/html": [ + "
\n", + "

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 9, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "view = fp_count.plot_3d(ligand, protein_mol, frame=0, display_all=False)\n", + "view" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Implicit H-bond interaction method" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Protein helper function\n", + "The protein helper function (designed for implcit H-bond interaction method) is a powerful function to fix the bond orders in your topology file based on a given molecule template.\n" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [], + "source": [ + "from prolif.io.protein_helper import ProteinHelper\n", + "from prolif.io.cif import cif_template_reader\n", + "\n", + "# load templates\n", + "ace_template = {\"ACE\": {\"SMILES\": \"CC=O\"}}\n", + "# tpo_template = cif_template_reader(datapath / \"TPO.cif\")\n", + "tpo_template = {\"TPO\": {\"SMILES\": \"C[C@H]([C@@H](C(=O))N)OP(=O)(O)O\"}}\n", + "nme_template = cif_template_reader(datapath / \"protein_helper/templates/NME.cif\")\n", + "\n", + "# fix molecule by the templates\n", + "protein_helper = ProteinHelper(templates=[ace_template, tpo_template, nme_template])" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": "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", + "text/plain": [ + "" + ] + }, + "execution_count": 11, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from rdkit import Chem\n", + "from rdkit.Chem.rdDetermineBonds import DetermineConnectivity\n", + "\n", + "protein_path = datapath / \"protein_helper/tpo.pdb\"\n", + "mol = Chem.MolFromPDBFile(str(protein_path), removeHs=False)\n", + "DetermineConnectivity(mol, useHueckel=True)\n", + "for atm in mol.GetAtoms():\n", + " atm.SetNoImplicit(False) # set no implicit to False\n", + "mol = plf.Molecule.from_rdkit(mol)\n", + "mol" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [ + { + "data": { + "image/svg+xml": [ + "\n", + "\n", + " \n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "" + ], + "text/plain": [ + "" + ] + }, + "execution_count": 12, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "plf.display_residues(mol)" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [], + "source": [ + "# fix molecule by the templates\n", + "fixed_mol = protein_helper.standardize_protein(mol)" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "metadata": {}, + "outputs": [ + { + "data": { + "image/svg+xml": [ + "\n", + "\n", + " \n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "" + ], + "text/plain": [ + "" + ] + }, + "execution_count": 14, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "plf.display_residues(fixed_mol, sanitize=True)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Calculate implicit H-bond interaction" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": {}, + "outputs": [], + "source": [ + "protein_path = data_path / \"receptor_hsd.pdb\"\n", + "protein_mol = plf.Molecule.from_rdkit(Chem.MolFromPDBFile((str(protein_path))))" + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "metadata": {}, + "outputs": [ + { + "data": { + "image/svg+xml": [ + "\n", + "\n", + " \n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "" + ], + "text/plain": [ + "" + ] + }, + "execution_count": 16, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "plf.display_residues(protein_mol, slice(100, 120))" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue MET1.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue LYS2.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue VAL5.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue ARG22.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue LYS27.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue GLU30.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue LYS34.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue LYS55.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue GLU58.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue GLU122.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue GLU124.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue LYS125.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue LYS126.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue THR143.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue GLU146.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue LYS147.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue GLU155.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue TYR167.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue LYS2.B has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue VAL5.B has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue SER18.B has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue LYS55.B has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue ASN56.B has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue GLU58.B has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue GLU119.B has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", + "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue GLU146.B has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", + " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n" + ] + } + ], + "source": [ + "# Standardize the protein residues\n", + "fixed_protein_mol = protein_helper.standardize_protein(protein_mol)" + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "metadata": {}, + "outputs": [ + { + "data": { + "image/svg+xml": [ + "\n", + "\n", + " \n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "" + ], + "text/plain": [ + "" + ] + }, + "execution_count": 18, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "plf.display_residues(protein_mol, slice(100, 120))" + ] + }, + { + "cell_type": "code", + "execution_count": 19, + "metadata": {}, + "outputs": [ + { + "data": { + "image/svg+xml": [ + "\n", + "\n", + " \n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "" + ], + "text/plain": [ + "" + ] + }, + "execution_count": 19, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "supplier_implicit = plf.sdf_supplier(f\"{data_path}/ligand_files/1.D.sdf\")\n", + "ligand_implicit = supplier_implicit[0]\n", + "plf.display_residues(ligand_implicit, size=(400, 200))" + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "33ce7fd1967647e097057ba5988143f3", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + " 0%| | 0/1 [00:00" + ] + }, + "execution_count": 20, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "fp_count_implicit = plf.Fingerprint(count=True)\n", + "fp_count_implicit.run_from_iterable([ligand_implicit], protein_mol)" + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
\n", + "\n", + "\n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + "
Frame0
ligandproteininteraction
UNL1PHE45.AHydrophobic11
TRP67.AHydrophobic1
ASP75.AVdWContact3
ASP95.AVdWContact4
GLU101.AVdWContact2
ASN128.BVdWContact1
MET130.BVdWContact1
TYR167.BVdWContact1
HOH1._VdWContact1
\n", + "
" + ], + "text/plain": [ + "Frame 0\n", + "ligand protein interaction \n", + "UNL1 PHE45.A Hydrophobic 11\n", + " TRP67.A Hydrophobic 1\n", + " ASP75.A VdWContact 3\n", + " ASP95.A VdWContact 4\n", + " GLU101.A VdWContact 2\n", + " ASN128.B VdWContact 1\n", + " MET130.B VdWContact 1\n", + " TYR167.B VdWContact 1\n", + " HOH1._ VdWContact 1" + ] + }, + "execution_count": 21, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "df_implicit = fp_count_implicit.to_dataframe()\n", + "df_implicit.T\n", + "# due to the hydrogen is removed in protein, the protein cannot be hydrogen donor\n", + "# (no HBAcceptor interaction from the pointview of the ligand)\n", + "\n", + "# (note that the hydrophobic interaction also affected due to the lack of explicit hydrogens)\n", + "# (might need to modify the SMARTS patterns)" + ] + }, + { + "cell_type": "code", + "execution_count": 22, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "" + ], + "text/plain": [ + "" + ] + }, + "execution_count": 22, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "view = fp_count_implicit.plot_lignetwork(\n", + " ligand_implicit, kind=\"frame\", frame=0, display_all=True\n", + ")\n", + "view" + ] + }, + { + "cell_type": "code", + "execution_count": 23, + "metadata": {}, + "outputs": [ + { + "data": { + "application/3dmoljs_load.v0": "
\n

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

\n
\n", + "text/html": [ + "
\n", + "

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 23, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "view = fp_count_implicit.plot_3d(\n", + " ligand_implicit, protein_mol, frame=0, display_all=True\n", + ")\n", + "view.setStyle(\n", + " {\n", + " \"resn\": \"HOH\",\n", + " },\n", + " {\"sphere\": {\"radius\": 0.5}},\n", + ")\n", + "view" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "ProLIF", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.11" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/prolif/constants.py b/prolif/constants.py new file mode 100644 index 00000000..c9d6682e --- /dev/null +++ b/prolif/constants.py @@ -0,0 +1,293 @@ +"""Name replacements for residues and atoms + +Some constants are originally from OpenMM and pdbinf. + +Other constants are organized by Yu-Yuan (Stuart) Yang, 2025 +""" + +from pathlib import Path + +from prolif.datafiles import datapath +from prolif.io.cif import cif_parser_lite +from prolif.io.xml import parse_altnames + +# --------- the below is originally from openmm and pdbinf --------- +# RESNAME_ALIASES: dict mapping residue names to canonical resnames +# ATOMNAME_ALIASES: dict of dicts (keyed with canonical resnames) +# mapping atomnames to canonical +# Source: +# https://github.com/OpenFreeEnergy/pdbinf/blob/c0ddf00bd068d7860b2e99b9f03847c890e3efb5/src/pdbinf/_aliases.py#L323 +_PDB_NAMES = Path( + str(datapath / "protein_helper/templates/standard_aa_name.xml") +).read_text() +RESNAME_ALIASES, ATOMNAME_ALIASES = parse_altnames(_PDB_NAMES) + +# Source: +# https://github.com/OpenFreeEnergy/pdbinf/blob/c0ddf00bd068d7860b2e99b9f03847c890e3efb5/src/pdbinf/_pdbinf.py#L65 +MAX_AMIDE_LENGTH = 2.0 +MAX_DISULPHIDE_LENGTH = 2.5 + +# amino acid template +# Source: +# https://github.com/OpenFreeEnergy/pdbinf/blob/c0ddf00bd068d7860b2e99b9f03847c890e3efb5/src/pdbinf/_standard_AAs.py#L6 +_STANDARD_AA = Path( + str(datapath / "protein_helper/templates/standard_aa.cif") +).read_text() +STANDARD_AA = cif_parser_lite(_STANDARD_AA) +# --------- the above is originally from openmm and pdbinf --------- + +# Other constants are defined as follows: +# +# Different from the pdbinf, the residue names here are seperated +# by using side chain H-bond donor status. See below for details. +# ALA, ARG (Protonated (+1), default), ASN, +# ASP (Deprotonated (-1), default), ASH (Neutral (0)), +# CYS (Neutral (0), default), CYX (Deprotonated (-1) or forming an S-S bridge), +# GLN, GLY, +# GLU (Deprotonated (-1), default), GLH (Neutral (0)), +# HIS (Both NE2 and ND1 protonated, default), +# HIE (neutral, hydrogen at NE2, might couple to HEME at ND1), +# HID (neutral, hydrogen at ND1, might couple to HEME at NE2), +# ILE, LEU, LYS (Protonated (+1), default), MET, PRO, PHE, SER, TYR, THR, TRP, VAL +# HOH (water) + +# STANDARD_RESNAME_MAP: dict mapping various residue names to standardised names based +# on their H-bond donor +STANDARD_RESNAME_MAP = { + # ALA + "ALA": "ALA", # Common name + "ALAD": "ALA", # CHARMM + "DALA": "ALA", # GROMOS + "NALA": "ALA", # AMBER + "CALA": "ALA", # AMBER + # ARG (Protonated (+1) or Neutral (0), both can have a possible donor) + # with H-bond donor (sp2 N) + "ARG": "ARG", # Common name + "NARG": "ARG", # AMBER + "CARG": "ARG", # AMBER + "ARGN": "ARG", # OPLS-AA, GROMOS + # ASN + # with H-bond donor (sp2 N) + "ASN": "ASN", # Common name + "NASN": "ASN", # AMBER + "CASN": "ASN", # AMBER + "ASN1": "ASN", # GROMOS + "CASF": "ASN", # AMBER + "ASF": "ASN", # AMBER + # ASP (Deprotonated (-1)) + "ASP": "ASP", # Common name + "NASP": "ASP", # AMBER + "CASP": "ASP", # AMBER + # ASH (Neutral (0)) + # with H-bond donor (sp3 O) + "ASPH": "ASH", # OPLS-AA, GROMOS + "ASPP": "ASH", # CHARMM + "ASH": "ASH", # AMBER + # CYS (Neutral (0)) + # with H-bond donor (sp3 S) + "CYS": "CYS", # AMBER and CHARMM + "CYSH": "CYS", # OPLS-AA + "NCYS": "CYS", # AMBER + "CCYS": "CYS", # AMBER + # CYX (Deprotonated (-1) or forming an S-S bridge, + # both cannot have a possible donor) + "CYS1": "CYX", # GROMOS + "CYS2": "CYX", # GROMOS, CHARMM, OPLS-AA + "CYN": "CYX", # CHARMM + "CYM": "CYX", # CHARMM + "CYX": "CYX", # AMBER + "NCYX": "CYX", # AMBER + "CCYX": "CYX", # AMBER + # GLN + # with H-bond donor (sp2 N) + "GLN": "GLN", # Common name + "NGLN": "GLN", # AMBER + "CGLN": "GLN", # AMBER + # GLY + "GLY": "GLY", # Common name + "NGLY": "GLY", # AMBER + "CGLY": "GLY", # AMBER + # GLU (Deprotonated (-1)) + "GLU": "GLU", # Common name + "NGLU": "GLU", # AMBER + "CGLU": "GLU", # AMBER + # GLH (Neutral (0)) + # with H-bond donor (sp3 O) + "GLUH": "GLH", # OPLS-AA, GROMOS + "GLUP": "GLH", # CHARMM + "GLH": "GLH", # AMBER + # HIS (Both NE2 and ND1 protonated) + # with H-bond donor (sp2 N) + "HIS": "HIS", # Common name + "HISH": "HIS", # OPLS-AA, GROMOS + "HIP": "HIS", # AMBER + "NHIP": "HIS", # AMBER + "CHIP": "HIS", # AMBER + "HSP": "HIS", # CHARMM + # HIE (neutral, hydrogen at NE2, might couple to HEME at ND1) + # with H-bond donor (sp2 N) + "HIS1": "HIE", # GROMOS + "HISB": "HIE", # GROMOS + "HISE": "HIE", # OPLS-AA + "HIE": "HIE", # AMBER + "NHIE": "HIE", # AMBER + "CHIE": "HIE", # AMBER + "HSE": "HIE", # CHARMM + # HID (neutral, hydrogen at ND1, might couple to HEME at NE2) + # with H-bond donor (sp2 N) + "HIS2": "HID", # GROMOS + "HISA": "HID", # GROMOS + "HISD": "HID", # OPLS-AA + "HID": "HID", # AMBER + "NHID": "HID", # AMBER + "CHID": "HID", # AMBER + "HSD": "HID", # CHARMM + # ILE + "ILE": "ILE", # Common name + "NILE": "ILE", # AMBER + "CILE": "ILE", # AMBER + # LEU + "LEU": "LEU", # Common name + "NLEU": "LEU", # AMBER + "CLEU": "LEU", # AMBER + # LYS (Protonated (+1) or Neutral (0), both can have a possible donor) + # with H-bond donor (sp3 N) + "LYS": "LYS", # Common name + "LYN": "LYS", # AMBER + "LSN": "LYS", # CHARMM + "LYSH": "LYS", # OPLS-AA, GROMOS + "NLYS": "LYS", # AMBER + "CLYS": "LYS", # AMBER + # MET + "MET": "MET", # Common name + "NMET": "MET", # AMBER + "CMET": "MET", # AMBER + # PRO + "PRO": "PRO", # Common name + "NPRO": "PRO", # AMBER + "CPRO": "PRO", # AMBER + # PHE + "PHE": "PHE", # Common name + "NPHE": "PHE", # AMBER + "CPHE": "PHE", # AMBER + # SER + # with H-bond donor (sp3 O) + "SER": "SER", # Common name + "NSER": "SER", # AMBER + "CSER": "SER", # AMBER + # TYR + # with H-bond donor (sp3 O) + "TYR": "TYR", # Common name + "NTYR": "TYR", # AMBER + "CTYR": "TYR", # AMBER + # THR + # with H-bond donor (sp3 O) + "THR": "THR", # Common name + "NTHR": "THR", # AMBER + "CTHR": "THR", # AMBER + # TRP + # with H-bond donor (sp2 N) + "TRP": "TRP", # Common name + "NTRP": "TRP", # AMBER + "CTRP": "TRP", # AMBER + # VAL + "VAL": "VAL", # Common name + "NVAL": "VAL", # AMBER + "CVAL": "VAL", # AMBER +} + +# FORMAL_CHARGE_ALIASES: dict mapping residue names to a dict of atom names +# (the below map is relevant to the above atom name/topology file in STANDARD_AA) +FORMAL_CHARGE_ALIASES = { + "ARG": {"NH2": 1}, + "ASP": {"OD2": -1}, + "ASH": {"OD2": 0}, + "CYS": {"SG": 0, "SG1": 0}, # alternative name for SG + "CYX": {"SG": -1, "SG1": -1}, # alternative name for SG + "GLU": {"OE2": -1}, + "GLH": {"OE2": 0}, + "HIS": {"ND1": 1, "NE2": 0}, + "HIE": {"ND1": 0, "NE2": 0}, + "HID": {"ND1": 0, "NE2": 0}, + "LYS": {"NZ": 1}, +} + +# Pools of residue names for different force fields: OPLS-AA, GROMOS, CHARMM, AMBER +# Once the residue is in the pool, it suggests the user +# used the corresponding force field for the simulations. +OPLS_AA_POOL = {"HISD", "HISE", "PGLU"} +GROMOS_POOL = {"DALA", "ASN1", "CYS1", "HIS1", "HIS2", "HISA", "HISB"} +CHARMM_POOL = { + "ALAD", + "ASPP", + "CYM", + "CYN", + "GLUP", + "HSD", + "HSE", + "HSP", + "LSN", + "CME", +} +AMBER_POOL = { + "NALA", + "CALA", + "NARG", + "CARG", + "NASN", + "CASN", + "CASF", + "ASF", + "NASP", + "CASP", + "ASH", + "CYX", + "NCYS", + "CCYS", + "NCYX", + "CCYX", + "NGLN", + "CGLN", + "NGLY", + "CGLY", + "GLH", + "NGLU", + "CGLU", + "HID", + "HIE", + "HIP", + "NHID", + "NHIE", + "NHIP", + "CHID", + "CHIE", + "CHIP", + "NILE", + "CILE", + "NLEU", + "CLEU", + "LYN", + "NLYS", + "CLYS", + "NMET", + "CMET", + "NPRO", + "CPRO", + "NPHE", + "CPHE", + "NSER", + "CSER", + "NTYR", + "CTYR", + "NTHR", + "CTHR", + "NTRP", + "CTRP", + "NVAL", + "CVAL", +} + +TERMINAL_OXYGEN_NAMES = { + key for key, value in ATOMNAME_ALIASES["Protein"].items() if value.strip() == "OXT" +} +TERMINAL_OXYGEN_NAMES.add("OXT") diff --git a/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/ligand_files/1.D.sdf b/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/ligand_files/1.D.sdf new file mode 100644 index 00000000..5e52e5a4 --- /dev/null +++ b/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/ligand_files/1.D.sdf @@ -0,0 +1,44 @@ +1.D + RDKit 3D + + 18 20 0 0 1 0 0 0 0 0999 V2000 + -1.3760 -10.2730 -22.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0280 -9.0170 -22.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3380 -8.2530 -20.9460 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1470 -7.9570 -20.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7210 -6.6180 -20.5300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3710 -6.6620 -21.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7880 -5.6430 -22.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3970 -4.3240 -22.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9940 -3.5860 -23.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8870 -4.0470 -24.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2550 -5.4100 -24.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1020 -5.9490 -25.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6980 -6.2480 -23.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8980 -7.6110 -23.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1210 -7.7990 -22.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9450 -5.8760 -21.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0060 -6.9150 -21.3020 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.1460 -6.6070 -20.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 3 17 1 0 + 4 5 1 0 + 5 6 1 6 + 5 16 1 0 + 6 7 1 0 + 6 15 1 0 + 7 8 2 0 + 7 13 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 11 13 2 0 + 13 14 1 0 + 14 15 2 0 + 16 17 1 0 + 17 18 1 1 +M END +$$$$ diff --git a/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/ligand_files/1.D_protonated.sdf b/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/ligand_files/1.D_protonated.sdf new file mode 100644 index 00000000..ce8440ac --- /dev/null +++ b/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/ligand_files/1.D_protonated.sdf @@ -0,0 +1,70 @@ +1.D + PyMOL3.1 3D 0 + + 31 33 0 0 1 0 0 0 0 0999 V2000 + 3.3265 -6.9320 -25.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3673 -6.9486 -22.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3824 -8.3951 -22.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9799 -9.2258 -22.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2929 -5.1710 -20.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2570 -6.1500 -19.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7152 -5.3091 -21.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2136 -10.7045 -22.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5233 -5.3771 -26.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3452 -5.6702 -20.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0283 -8.7848 -21.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9832 -8.8914 -20.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7377 -2.5274 -23.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3760 -10.2730 -22.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0280 -9.0170 -22.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3380 -8.2530 -20.9460 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1470 -7.9570 -20.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7210 -6.6180 -20.5300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3710 -6.6620 -21.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7880 -5.6430 -22.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3970 -4.3240 -22.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9940 -3.5860 -23.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8870 -4.0470 -24.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2550 -5.4100 -24.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1020 -5.9490 -25.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6980 -6.2480 -23.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8980 -7.6110 -23.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1210 -7.7990 -22.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9450 -5.8760 -21.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0060 -6.9150 -21.3020 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.1460 -6.6070 -20.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 18 1 0 0 0 0 + 6 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 29 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 28 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 26 1 0 0 0 0 + 21 22 1 0 0 0 0 + 13 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 26 2 0 0 0 0 + 1 25 1 0 0 0 0 + 9 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 11 28 1 0 0 0 0 + 5 29 1 0 0 0 0 + 7 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 2 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 10 31 1 0 0 0 0 +M END +$$$$ diff --git a/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor.pdb b/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor.pdb new file mode 100644 index 00000000..4710f22e --- /dev/null +++ b/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor.pdb @@ -0,0 +1,2522 @@ +ATOM 1 N MET A 1 -27.190 6.463 -4.700 1.00 45.42 N +ATOM 2 CA MET A 1 -26.456 5.468 -5.533 1.00 45.42 C +ATOM 3 C MET A 1 -26.287 5.964 -6.968 1.00 45.42 C +ATOM 4 O MET A 1 -25.293 5.652 -7.620 1.00 45.42 O +ATOM 5 CB MET A 1 -27.195 4.138 -5.527 1.00 67.24 C +ATOM 6 N LYS A 2 -27.259 6.729 -7.455 1.00 37.73 N +ATOM 7 CA LYS A 2 -27.207 7.265 -8.816 1.00 37.73 C +ATOM 8 C LYS A 2 -26.087 8.291 -8.943 1.00 37.73 C +ATOM 9 O LYS A 2 -26.072 9.304 -8.238 1.00 37.73 O +ATOM 10 CB LYS A 2 -28.543 7.901 -9.182 1.00 58.28 C +ATOM 11 N ALA A 3 -25.154 8.028 -9.855 1.00 32.59 N +ATOM 12 CA ALA A 3 -24.010 8.908 -10.067 1.00 32.59 C +ATOM 13 C ALA A 3 -24.371 10.239 -10.705 1.00 32.59 C +ATOM 14 O ALA A 3 -25.198 10.307 -11.617 1.00 32.59 O +ATOM 15 CB ALA A 3 -22.957 8.198 -10.915 1.00 17.85 C +ATOM 16 N VAL A 4 -23.738 11.299 -10.212 1.00 31.42 N +ATOM 17 CA VAL A 4 -23.952 12.641 -10.729 1.00 31.42 C +ATOM 18 C VAL A 4 -23.217 12.720 -12.056 1.00 31.42 C +ATOM 19 O VAL A 4 -23.630 13.434 -12.971 1.00 31.42 O +ATOM 20 CB VAL A 4 -23.390 13.702 -9.763 1.00 34.14 C +ATOM 21 CG1 VAL A 4 -23.450 15.079 -10.396 1.00 28.58 C +ATOM 22 CG2 VAL A 4 -24.178 13.680 -8.465 1.00 28.58 C +ATOM 23 N VAL A 5 -22.125 11.968 -12.150 1.00 33.35 N +ATOM 24 CA VAL A 5 -21.311 11.909 -13.358 1.00 33.35 C +ATOM 25 C VAL A 5 -20.739 10.501 -13.443 1.00 33.35 C +ATOM 26 O VAL A 5 -20.567 9.830 -12.423 1.00 33.35 O +ATOM 27 CB VAL A 5 -20.182 12.938 -13.293 1.00 27.89 C +ATOM 28 N PRO A 6 -20.450 10.021 -14.658 1.00 30.23 N +ATOM 29 CA PRO A 6 -19.895 8.670 -14.769 1.00 30.23 C +ATOM 30 C PRO A 6 -18.587 8.619 -13.987 1.00 30.23 C +ATOM 31 O PRO A 6 -17.758 9.523 -14.104 1.00 30.23 O +ATOM 32 CB PRO A 6 -19.662 8.510 -16.269 1.00 59.87 C +ATOM 33 CG PRO A 6 -20.671 9.432 -16.875 1.00 59.87 C +ATOM 34 CD PRO A 6 -20.590 10.641 -15.984 1.00 59.87 C +ATOM 35 N THR A 7 -18.410 7.578 -13.183 1.00 26.00 N +ATOM 36 CA THR A 7 -17.185 7.435 -12.401 1.00 26.00 C +ATOM 37 C THR A 7 -16.451 6.150 -12.768 1.00 26.00 C +ATOM 38 O THR A 7 -15.317 5.932 -12.347 1.00 26.00 O +ATOM 39 CB THR A 7 -17.477 7.418 -10.887 1.00 23.80 C +ATOM 40 OG1 THR A 7 -18.231 6.247 -10.557 1.00 23.80 O +ATOM 41 CG2 THR A 7 -18.264 8.652 -10.490 1.00 23.80 C +ATOM 42 N GLY A 8 -17.103 5.298 -13.553 1.00 24.48 N +ATOM 43 CA GLY A 8 -16.475 4.048 -13.952 1.00 24.48 C +ATOM 44 C GLY A 8 -15.232 4.250 -14.807 1.00 24.48 C +ATOM 45 O GLY A 8 -15.301 4.806 -15.901 1.00 24.48 O +ATOM 46 N LYS A 9 -14.087 3.819 -14.297 1.00 25.57 N +ATOM 47 CA LYS A 9 -12.835 3.923 -15.036 1.00 25.57 C +ATOM 48 C LYS A 9 -12.364 2.493 -15.224 1.00 25.57 C +ATOM 49 O LYS A 9 -11.908 1.826 -14.290 1.00 25.57 O +ATOM 50 CB LYS A 9 -11.813 4.778 -14.277 1.00 21.64 C +ATOM 51 CG LYS A 9 -12.190 6.261 -14.265 1.00 21.64 C +ATOM 52 CD LYS A 9 -11.107 7.153 -13.679 1.00 21.64 C +ATOM 53 CE LYS A 9 -10.864 6.857 -12.206 1.00 21.64 C +ATOM 54 NZ LYS A 9 -9.823 7.764 -11.643 1.00 21.64 N +ATOM 55 N ILE A 10 -12.511 2.036 -16.461 1.00 17.90 N +ATOM 56 CA ILE A 10 -12.204 0.673 -16.846 1.00 17.90 C +ATOM 57 C ILE A 10 -10.813 0.389 -17.373 1.00 17.90 C +ATOM 58 O ILE A 10 -10.303 1.114 -18.219 1.00 17.90 O +ATOM 59 CB ILE A 10 -13.160 0.201 -17.971 1.00 30.46 C +ATOM 60 CG1 ILE A 10 -14.609 0.273 -17.500 1.00 30.46 C +ATOM 61 CG2 ILE A 10 -12.784 -1.213 -18.419 1.00 30.46 C +ATOM 62 CD1 ILE A 10 -14.961 -0.777 -16.511 1.00 30.46 C +ATOM 63 N TYR A 11 -10.225 -0.694 -16.879 1.00 20.05 N +ATOM 64 CA TYR A 11 -8.950 -1.146 -17.388 1.00 20.05 C +ATOM 65 C TYR A 11 -9.399 -2.356 -18.189 1.00 20.05 C +ATOM 66 O TYR A 11 -9.766 -3.377 -17.616 1.00 20.05 O +ATOM 67 CB TYR A 11 -8.008 -1.623 -16.288 1.00 23.85 C +ATOM 68 CG TYR A 11 -6.703 -2.134 -16.856 1.00 23.85 C +ATOM 69 CD1 TYR A 11 -5.760 -1.249 -17.380 1.00 23.85 C +ATOM 70 CD2 TYR A 11 -6.421 -3.500 -16.899 1.00 23.85 C +ATOM 71 CE1 TYR A 11 -4.571 -1.707 -17.933 1.00 23.85 C +ATOM 72 CE2 TYR A 11 -5.230 -3.973 -17.449 1.00 23.85 C +ATOM 73 CZ TYR A 11 -4.315 -3.065 -17.963 1.00 23.85 C +ATOM 74 OH TYR A 11 -3.142 -3.504 -18.510 1.00 23.85 O +ATOM 75 N LEU A 12 -9.401 -2.234 -19.508 1.00 23.61 N +ATOM 76 CA LEU A 12 -9.819 -3.337 -20.359 1.00 23.61 C +ATOM 77 C LEU A 12 -8.613 -4.213 -20.658 1.00 23.61 C +ATOM 78 O LEU A 12 -7.865 -3.946 -21.591 1.00 23.61 O +ATOM 79 CB LEU A 12 -10.418 -2.798 -21.660 1.00 19.00 C +ATOM 80 CG LEU A 12 -11.039 -3.814 -22.629 1.00 19.00 C +ATOM 81 CD1 LEU A 12 -12.047 -4.705 -21.900 1.00 19.00 C +ATOM 82 CD2 LEU A 12 -11.723 -3.068 -23.765 1.00 19.00 C +ATOM 83 N GLY A 13 -8.422 -5.246 -19.846 1.00 28.21 N +ATOM 84 CA GLY A 13 -7.306 -6.153 -20.043 1.00 28.21 C +ATOM 85 C GLY A 13 -7.700 -7.270 -20.987 1.00 28.21 C +ATOM 86 O GLY A 13 -8.826 -7.773 -20.928 1.00 28.21 O +ATOM 87 N SER A 14 -6.779 -7.669 -21.855 1.00 27.22 N +ATOM 88 CA SER A 14 -7.074 -8.724 -22.806 1.00 27.22 C +ATOM 89 C SER A 14 -5.904 -9.094 -23.708 1.00 27.22 C +ATOM 90 O SER A 14 -5.039 -8.264 -24.000 1.00 27.22 O +ATOM 91 CB SER A 14 -8.256 -8.295 -23.682 1.00 39.07 C +ATOM 92 OG SER A 14 -8.321 -9.050 -24.877 1.00 39.07 O +ATOM 93 N PRO A 15 -5.846 -10.361 -24.142 1.00 29.35 N +ATOM 94 CA PRO A 15 -4.749 -10.750 -25.033 1.00 29.35 C +ATOM 95 C PRO A 15 -5.083 -10.006 -26.331 1.00 29.35 C +ATOM 96 O PRO A 15 -6.246 -9.683 -26.571 1.00 29.35 O +ATOM 97 CB PRO A 15 -4.944 -12.257 -25.198 1.00 55.51 C +ATOM 98 CG PRO A 15 -5.710 -12.659 -23.979 1.00 55.51 C +ATOM 99 CD PRO A 15 -6.676 -11.523 -23.789 1.00 55.51 C +ATOM 100 N PHE A 16 -4.092 -9.734 -27.167 1.00 31.32 N +ATOM 101 CA PHE A 16 -4.345 -9.013 -28.415 1.00 31.32 C +ATOM 102 C PHE A 16 -3.498 -9.658 -29.497 1.00 31.32 C +ATOM 103 O PHE A 16 -2.770 -8.985 -30.231 1.00 31.32 O +ATOM 104 CB PHE A 16 -3.947 -7.549 -28.255 1.00 36.87 C +ATOM 105 CG PHE A 16 -4.616 -6.630 -29.228 1.00 36.87 C +ATOM 106 CD1 PHE A 16 -6.004 -6.508 -29.239 1.00 36.87 C +ATOM 107 CD2 PHE A 16 -3.868 -5.871 -30.121 1.00 36.87 C +ATOM 108 CE1 PHE A 16 -6.635 -5.642 -30.124 1.00 36.87 C +ATOM 109 CE2 PHE A 16 -4.490 -5.001 -31.011 1.00 36.87 C +ATOM 110 CZ PHE A 16 -5.875 -4.886 -31.012 1.00 36.87 C +ATOM 111 N TYR A 17 -3.616 -10.973 -29.600 1.00 48.60 N +ATOM 112 CA TYR A 17 -2.814 -11.724 -30.544 1.00 48.60 C +ATOM 113 C TYR A 17 -3.609 -12.342 -31.690 1.00 48.60 C +ATOM 114 O TYR A 17 -3.480 -11.905 -32.831 1.00 48.60 O +ATOM 115 CB TYR A 17 -2.019 -12.774 -29.751 1.00 42.49 C +ATOM 116 CG TYR A 17 -1.479 -12.177 -28.451 1.00 19.81 C +ATOM 117 CD1 TYR A 17 -0.818 -10.943 -28.467 1.00 19.81 C +ATOM 118 CD2 TYR A 17 -1.703 -12.786 -27.205 1.00 19.81 C +ATOM 119 CE1 TYR A 17 -0.404 -10.315 -27.300 1.00 19.81 C +ATOM 120 CE2 TYR A 17 -1.279 -12.151 -26.009 1.00 19.81 C +ATOM 121 CZ TYR A 17 -0.630 -10.908 -26.079 1.00 19.81 C +ATOM 122 OH TYR A 17 -0.185 -10.232 -24.952 1.00 19.81 O +ATOM 123 N SER A 18 -4.430 -13.345 -31.402 1.00 41.89 N +ATOM 124 CA SER A 18 -5.221 -13.975 -32.461 1.00 41.89 C +ATOM 125 C SER A 18 -6.244 -12.976 -33.003 1.00 41.89 C +ATOM 126 O SER A 18 -6.532 -11.965 -32.360 1.00 41.89 O +ATOM 127 CB SER A 18 -5.945 -15.217 -31.930 1.00121.41 C +ATOM 128 OG SER A 18 -6.940 -14.871 -30.983 1.00 41.96 O +ATOM 129 N ASP A 19 -6.783 -13.245 -34.189 1.00 38.60 N +ATOM 130 CA ASP A 19 -7.779 -12.351 -34.767 1.00 38.60 C +ATOM 131 C ASP A 19 -9.050 -12.361 -33.923 1.00 38.60 C +ATOM 132 O ASP A 19 -9.742 -11.351 -33.807 1.00 38.60 O +ATOM 133 CB ASP A 19 -8.133 -12.766 -36.195 1.00 78.02 C +ATOM 134 CG ASP A 19 -7.008 -12.522 -37.170 1.00 63.61 C +ATOM 135 OD1 ASP A 19 -6.528 -11.373 -37.251 1.00 63.61 O +ATOM 136 OD2 ASP A 19 -6.605 -13.482 -37.859 1.00 63.61 O +ATOM 137 N ALA A 20 -9.358 -13.514 -33.343 1.00 32.00 N +ATOM 138 CA ALA A 20 -10.545 -13.643 -32.514 1.00 32.00 C +ATOM 139 C ALA A 20 -10.435 -12.705 -31.311 1.00 32.00 C +ATOM 140 O ALA A 20 -11.396 -12.024 -30.949 1.00 32.00 O +ATOM 141 CB ALA A 20 -10.701 -15.086 -32.048 1.00 20.85 C +ATOM 142 N GLN A 21 -9.256 -12.669 -30.700 1.00 33.49 N +ATOM 143 CA GLN A 21 -9.034 -11.809 -29.543 1.00 33.49 C +ATOM 144 C GLN A 21 -9.125 -10.350 -29.961 1.00 33.49 C +ATOM 145 O GLN A 21 -9.670 -9.514 -29.234 1.00 33.49 O +ATOM 146 CB GLN A 21 -7.663 -12.095 -28.931 1.00 23.45 C +ATOM 147 CG GLN A 21 -7.491 -13.527 -28.456 1.00 32.25 C +ATOM 148 CD GLN A 21 -6.095 -13.801 -27.935 1.00 32.25 C +ATOM 149 OE1 GLN A 21 -5.132 -13.154 -28.348 1.00 32.25 O +ATOM 150 NE2 GLN A 21 -5.976 -14.773 -27.035 1.00 32.25 N +ATOM 151 N ARG A 22 -8.599 -10.050 -31.143 1.00 26.31 N +ATOM 152 CA ARG A 22 -8.629 -8.689 -31.654 1.00 26.31 C +ATOM 153 C ARG A 22 -10.078 -8.277 -31.901 1.00 26.31 C +ATOM 154 O ARG A 22 -10.452 -7.125 -31.696 1.00 26.31 O +ATOM 155 CB ARG A 22 -7.821 -8.592 -32.943 1.00 50.56 C +ATOM 156 N GLU A 23 -10.896 -9.228 -32.333 1.00 33.69 N +ATOM 157 CA GLU A 23 -12.299 -8.944 -32.592 1.00 33.69 C +ATOM 158 C GLU A 23 -13.063 -8.678 -31.293 1.00 33.69 C +ATOM 159 O GLU A 23 -13.849 -7.737 -31.220 1.00 33.69 O +ATOM 160 CB GLU A 23 -12.931 -10.105 -33.361 1.00 87.99 C +ATOM 161 CG GLU A 23 -12.415 -10.220 -34.787 1.00 87.99 C +ATOM 162 CD GLU A 23 -12.911 -11.462 -35.496 1.00 87.99 C +ATOM 163 OE1 GLU A 23 -14.138 -11.689 -35.513 1.00 87.99 O +ATOM 164 OE2 GLU A 23 -12.071 -12.209 -36.042 1.00 87.99 O +ATOM 165 N ARG A 24 -12.824 -9.500 -30.273 1.00 31.51 N +ATOM 166 CA ARG A 24 -13.486 -9.334 -28.976 1.00 31.51 C +ATOM 167 C ARG A 24 -13.181 -7.957 -28.386 1.00 31.51 C +ATOM 168 O ARG A 24 -14.083 -7.245 -27.935 1.00 31.51 O +ATOM 169 CB ARG A 24 -13.011 -10.409 -28.000 1.00 34.80 C +ATOM 170 CG ARG A 24 -13.279 -11.822 -28.461 1.00 34.80 C +ATOM 171 CD ARG A 24 -12.562 -12.821 -27.584 1.00 34.80 C +ATOM 172 NE ARG A 24 -12.641 -14.167 -28.139 1.00 34.80 N +ATOM 173 CZ ARG A 24 -11.875 -15.178 -27.748 1.00 34.80 C +ATOM 174 NH1 ARG A 24 -10.967 -14.993 -26.795 1.00 34.80 N +ATOM 175 NH2 ARG A 24 -12.014 -16.371 -28.310 1.00 34.80 N +ATOM 176 N ALA A 25 -11.901 -7.595 -28.382 1.00 34.59 N +ATOM 177 CA ALA A 25 -11.476 -6.306 -27.855 1.00 34.59 C +ATOM 178 C ALA A 25 -12.189 -5.192 -28.611 1.00 34.59 C +ATOM 179 O ALA A 25 -12.627 -4.203 -28.018 1.00 34.59 O +ATOM 180 CB ALA A 25 -9.967 -6.156 -27.998 1.00 26.28 C +ATOM 181 N ALA A 26 -12.309 -5.361 -29.924 1.00 28.48 N +ATOM 182 CA ALA A 26 -12.975 -4.365 -30.757 1.00 28.48 C +ATOM 183 C ALA A 26 -14.442 -4.213 -30.347 1.00 28.48 C +ATOM 184 O ALA A 26 -14.958 -3.100 -30.247 1.00 28.48 O +ATOM 185 CB ALA A 26 -12.881 -4.764 -32.226 1.00 98.31 C +ATOM 186 N LYS A 27 -15.111 -5.338 -30.114 1.00 41.44 N +ATOM 187 CA LYS A 27 -16.513 -5.311 -29.717 1.00 41.44 C +ATOM 188 C LYS A 27 -16.656 -4.692 -28.329 1.00 41.44 C +ATOM 189 O LYS A 27 -17.452 -3.772 -28.128 1.00 41.44 O +ATOM 190 CB LYS A 27 -17.087 -6.722 -29.724 1.00 34.40 C +ATOM 191 N ALA A 28 -15.870 -5.193 -27.381 1.00 29.02 N +ATOM 192 CA ALA A 28 -15.907 -4.697 -26.005 1.00 29.02 C +ATOM 193 C ALA A 28 -15.850 -3.181 -25.958 1.00 29.02 C +ATOM 194 O ALA A 28 -16.664 -2.539 -25.288 1.00 29.02 O +ATOM 195 CB ALA A 28 -14.749 -5.290 -25.204 1.00 28.90 C +ATOM 196 N LYS A 29 -14.887 -2.609 -26.673 1.00 39.43 N +ATOM 197 CA LYS A 29 -14.727 -1.161 -26.715 1.00 39.43 C +ATOM 198 C LYS A 29 -16.025 -0.507 -27.182 1.00 39.43 C +ATOM 199 O LYS A 29 -16.513 0.440 -26.565 1.00 39.43 O +ATOM 200 CB LYS A 29 -13.572 -0.790 -27.653 1.00 38.69 C +ATOM 201 CG LYS A 29 -12.234 -1.391 -27.235 1.00 38.69 C +ATOM 202 CD LYS A 29 -11.171 -1.282 -28.320 1.00 38.69 C +ATOM 203 CE LYS A 29 -10.473 0.067 -28.303 1.00 38.69 C +ATOM 204 NZ LYS A 29 -11.431 1.191 -28.477 1.00 38.69 N +ATOM 205 N GLU A 30 -16.583 -1.023 -28.273 1.00 42.68 N +ATOM 206 CA GLU A 30 -17.829 -0.498 -28.813 1.00 42.68 C +ATOM 207 C GLU A 30 -18.934 -0.604 -27.762 1.00 42.68 C +ATOM 208 O GLU A 30 -19.668 0.353 -27.524 1.00 42.68 O +ATOM 209 CB GLU A 30 -18.221 -1.269 -30.072 1.00 74.10 C +ATOM 210 N LEU A 31 -19.045 -1.771 -27.133 1.00 43.75 N +ATOM 211 CA LEU A 31 -20.056 -1.989 -26.107 1.00 43.75 C +ATOM 212 C LEU A 31 -19.872 -1.052 -24.914 1.00 43.75 C +ATOM 213 O LEU A 31 -20.811 -0.362 -24.513 1.00 43.75 O +ATOM 214 CB LEU A 31 -20.030 -3.445 -25.635 1.00 28.82 C +ATOM 215 CG LEU A 31 -20.601 -4.458 -26.635 1.00 28.82 C +ATOM 216 CD1 LEU A 31 -20.371 -5.877 -26.132 1.00 28.82 C +ATOM 217 CD2 LEU A 31 -22.097 -4.191 -26.837 1.00 28.82 C +ATOM 218 N LEU A 32 -18.665 -1.025 -24.353 1.00 30.48 N +ATOM 219 CA LEU A 32 -18.378 -0.160 -23.214 1.00 30.48 C +ATOM 220 C LEU A 32 -18.656 1.301 -23.566 1.00 30.48 C +ATOM 221 O LEU A 32 -19.082 2.091 -22.716 1.00 30.48 O +ATOM 222 CB LEU A 32 -16.913 -0.323 -22.789 1.00 24.82 C +ATOM 223 CG LEU A 32 -16.536 -1.672 -22.168 1.00 24.82 C +ATOM 224 CD1 LEU A 32 -15.022 -1.741 -21.983 1.00 24.82 C +ATOM 225 CD2 LEU A 32 -17.257 -1.861 -20.832 1.00 24.82 C +ATOM 226 N ALA A 33 -18.430 1.650 -24.830 1.00 44.08 N +ATOM 227 CA ALA A 33 -18.634 3.015 -25.305 1.00 44.08 C +ATOM 228 C ALA A 33 -20.084 3.475 -25.194 1.00 44.08 C +ATOM 229 O ALA A 33 -20.367 4.670 -25.269 1.00 44.08 O +ATOM 230 CB ALA A 33 -18.165 3.134 -26.751 1.00 50.48 C +ATOM 231 N LYS A 34 -20.999 2.531 -25.018 1.00 45.47 N +ATOM 232 CA LYS A 34 -22.413 2.869 -24.910 1.00 45.47 C +ATOM 233 C LYS A 34 -22.891 2.869 -23.459 1.00 45.47 C +ATOM 234 O LYS A 34 -24.024 3.250 -23.169 1.00 45.47 O +ATOM 235 CB LYS A 34 -23.243 1.893 -25.738 1.00 47.38 C +ATOM 236 N ASN A 35 -22.023 2.445 -22.549 1.00 40.00 N +ATOM 237 CA ASN A 35 -22.382 2.397 -21.138 1.00 40.00 C +ATOM 238 C ASN A 35 -22.257 3.785 -20.514 1.00 40.00 C +ATOM 239 O ASN A 35 -21.163 4.348 -20.434 1.00 40.00 O +ATOM 240 CB ASN A 35 -21.479 1.407 -20.400 1.00 27.94 C +ATOM 241 CG ASN A 35 -22.073 0.951 -19.090 1.00 27.94 C +ATOM 242 OD1 ASN A 35 -22.540 1.768 -18.296 1.00 27.94 O +ATOM 243 ND2 ASN A 35 -22.055 -0.355 -18.849 1.00 27.94 N +ATOM 244 N PRO A 36 -23.385 4.357 -20.061 1.00 28.69 N +ATOM 245 CA PRO A 36 -23.417 5.684 -19.442 1.00 28.69 C +ATOM 246 C PRO A 36 -22.775 5.780 -18.058 1.00 28.69 C +ATOM 247 O PRO A 36 -22.673 6.872 -17.505 1.00 28.69 O +ATOM 248 CB PRO A 36 -24.908 6.001 -19.402 1.00 38.93 C +ATOM 249 CG PRO A 36 -25.508 4.655 -19.147 1.00 38.93 C +ATOM 250 CD PRO A 36 -24.741 3.777 -20.116 1.00 38.93 C +ATOM 251 N SER A 37 -22.347 4.651 -17.498 1.00 35.04 N +ATOM 252 CA SER A 37 -21.722 4.645 -16.170 1.00 35.04 C +ATOM 253 C SER A 37 -20.201 4.751 -16.262 1.00 35.04 C +ATOM 254 O SER A 37 -19.512 4.886 -15.248 1.00 35.04 O +ATOM 255 CB SER A 37 -22.072 3.359 -15.421 1.00 26.20 C +ATOM 256 OG SER A 37 -21.378 2.247 -15.970 1.00 26.20 O +ATOM 257 N ILE A 38 -19.691 4.691 -17.487 1.00 33.07 N +ATOM 258 CA ILE A 38 -18.258 4.748 -17.742 1.00 33.07 C +ATOM 259 C ILE A 38 -17.767 6.146 -18.082 1.00 33.07 C +ATOM 260 O ILE A 38 -18.351 6.834 -18.918 1.00 33.07 O +ATOM 261 CB ILE A 38 -17.883 3.814 -18.902 1.00 26.47 C +ATOM 262 CG1 ILE A 38 -18.311 2.385 -18.572 1.00 26.47 C +ATOM 263 CG2 ILE A 38 -16.384 3.895 -19.168 1.00 26.47 C +ATOM 264 CD1 ILE A 38 -18.072 1.382 -19.696 1.00 26.47 C +ATOM 265 N ALA A 39 -16.685 6.562 -17.432 1.00 24.13 N +ATOM 266 CA ALA A 39 -16.108 7.876 -17.685 1.00 24.13 C +ATOM 267 C ALA A 39 -14.878 7.718 -18.569 1.00 24.13 C +ATOM 268 O ALA A 39 -14.474 8.652 -19.270 1.00 24.13 O +ATOM 269 CB ALA A 39 -15.718 8.536 -16.373 1.00 29.36 C +ATOM 270 N HIS A 40 -14.290 6.527 -18.540 1.00 26.64 N +ATOM 271 CA HIS A 40 -13.086 6.262 -19.316 1.00 26.64 C +ATOM 272 C HIS A 40 -12.733 4.781 -19.394 1.00 26.64 C +ATOM 273 O HIS A 40 -12.989 4.014 -18.467 1.00 26.64 O +ATOM 274 CB HIS A 40 -11.913 7.049 -18.712 1.00 27.78 C +ATOM 275 CG HIS A 40 -10.584 6.740 -19.332 1.00 27.78 C +ATOM 276 ND1 HIS A 40 -9.775 5.716 -18.888 1.00 27.78 N +ATOM 277 CD2 HIS A 40 -9.926 7.318 -20.365 1.00 27.78 C +ATOM 278 CE1 HIS A 40 -8.675 5.679 -19.618 1.00 27.78 C +ATOM 279 NE2 HIS A 40 -8.741 6.641 -20.521 1.00 27.78 N +ATOM 280 N VAL A 41 -12.147 4.395 -20.522 1.00 21.97 N +ATOM 281 CA VAL A 41 -11.731 3.024 -20.756 1.00 21.97 C +ATOM 282 C VAL A 41 -10.285 3.040 -21.224 1.00 21.97 C +ATOM 283 O VAL A 41 -9.918 3.822 -22.104 1.00 21.97 O +ATOM 284 CB VAL A 41 -12.585 2.335 -21.855 1.00 19.30 C +ATOM 285 CG1 VAL A 41 -12.007 0.954 -22.169 1.00 19.30 C +ATOM 286 CG2 VAL A 41 -14.029 2.205 -21.395 1.00 19.30 C +ATOM 287 N PHE A 42 -9.465 2.186 -20.623 1.00 33.46 N +ATOM 288 CA PHE A 42 -8.069 2.098 -21.012 1.00 33.46 C +ATOM 289 C PHE A 42 -7.772 0.726 -21.589 1.00 33.46 C +ATOM 290 O PHE A 42 -7.974 -0.292 -20.925 1.00 33.46 O +ATOM 291 CB PHE A 42 -7.137 2.328 -19.823 1.00 27.59 C +ATOM 292 CG PHE A 42 -5.679 2.263 -20.190 1.00 27.59 C +ATOM 293 CD1 PHE A 42 -5.057 3.340 -20.815 1.00 27.59 C +ATOM 294 CD2 PHE A 42 -4.938 1.110 -19.955 1.00 27.59 C +ATOM 295 CE1 PHE A 42 -3.721 3.269 -21.201 1.00 27.59 C +ATOM 296 CE2 PHE A 42 -3.600 1.029 -20.338 1.00 27.59 C +ATOM 297 CZ PHE A 42 -2.994 2.110 -20.961 1.00 27.59 C +ATOM 298 N PHE A 43 -7.299 0.703 -22.829 1.00 20.57 N +ATOM 299 CA PHE A 43 -6.939 -0.550 -23.479 1.00 20.57 C +ATOM 300 C PHE A 43 -5.447 -0.424 -23.748 1.00 20.57 C +ATOM 301 O PHE A 43 -5.017 0.405 -24.553 1.00 20.57 O +ATOM 302 CB PHE A 43 -7.708 -0.738 -24.788 1.00 26.71 C +ATOM 303 CG PHE A 43 -7.499 -2.088 -25.417 1.00 26.71 C +ATOM 304 CD1 PHE A 43 -7.799 -3.249 -24.709 1.00 26.71 C +ATOM 305 CD2 PHE A 43 -6.987 -2.201 -26.708 1.00 26.71 C +ATOM 306 CE1 PHE A 43 -7.592 -4.508 -25.272 1.00 26.71 C +ATOM 307 CE2 PHE A 43 -6.777 -3.453 -27.283 1.00 26.71 C +ATOM 308 CZ PHE A 43 -7.079 -4.612 -26.563 1.00 26.71 C +ATOM 309 N PRO A 44 -4.637 -1.242 -23.064 1.00 27.51 N +ATOM 310 CA PRO A 44 -3.176 -1.251 -23.184 1.00 27.51 C +ATOM 311 C PRO A 44 -2.559 -1.300 -24.584 1.00 27.51 C +ATOM 312 O PRO A 44 -1.437 -0.829 -24.778 1.00 27.51 O +ATOM 313 CB PRO A 44 -2.764 -2.438 -22.312 1.00 36.66 C +ATOM 314 CG PRO A 44 -3.970 -3.323 -22.335 1.00 36.66 C +ATOM 315 CD PRO A 44 -5.096 -2.346 -22.205 1.00 36.66 C +ATOM 316 N PHE A 45 -3.279 -1.840 -25.562 1.00 26.99 N +ATOM 317 CA PHE A 45 -2.723 -1.923 -26.910 1.00 26.99 C +ATOM 318 C PHE A 45 -3.020 -0.745 -27.830 1.00 26.99 C +ATOM 319 O PHE A 45 -2.580 -0.735 -28.979 1.00 26.99 O +ATOM 320 CB PHE A 45 -3.141 -3.233 -27.579 1.00 36.76 C +ATOM 321 CG PHE A 45 -2.650 -4.454 -26.857 1.00 36.76 C +ATOM 322 CD1 PHE A 45 -3.471 -5.123 -25.956 1.00 36.76 C +ATOM 323 CD2 PHE A 45 -1.351 -4.910 -27.044 1.00 36.76 C +ATOM 324 CE1 PHE A 45 -3.006 -6.227 -25.250 1.00 36.76 C +ATOM 325 CE2 PHE A 45 -0.875 -6.016 -26.342 1.00 36.76 C +ATOM 326 CZ PHE A 45 -1.707 -6.675 -25.442 1.00 36.76 C +ATOM 327 N ASP A 46 -3.752 0.251 -27.341 1.00 35.00 N +ATOM 328 CA ASP A 46 -4.034 1.422 -28.170 1.00 35.00 C +ATOM 329 C ASP A 46 -2.775 2.275 -28.278 1.00 35.00 C +ATOM 330 O ASP A 46 -2.547 2.936 -29.292 1.00 35.00 O +ATOM 331 CB ASP A 46 -5.168 2.269 -27.582 1.00 30.36 C +ATOM 332 CG ASP A 46 -6.533 1.626 -27.753 1.00 30.36 C +ATOM 333 OD1 ASP A 46 -6.648 0.662 -28.544 1.00 30.36 O +ATOM 334 OD2 ASP A 46 -7.493 2.096 -27.104 1.00 30.36 O +ATOM 335 N GLY A 48 1.021 2.657 -28.120 1.00 27.70 N +ATOM 336 CA GLY A 48 2.143 2.176 -27.330 1.00 27.70 C +ATOM 337 C GLY A 48 3.223 3.220 -27.122 1.00 27.70 C +ATOM 338 O GLY A 48 3.072 4.375 -27.515 1.00 27.70 O +ATOM 339 N PHE A 49 4.317 2.810 -26.488 1.00 24.71 N +ATOM 340 CA PHE A 49 5.449 3.690 -26.229 1.00 24.71 C +ATOM 341 C PHE A 49 6.534 3.426 -27.270 1.00 24.71 C +ATOM 342 O PHE A 49 6.727 2.294 -27.718 1.00 24.71 O +ATOM 343 CB PHE A 49 6.007 3.421 -24.828 1.00 26.17 C +ATOM 344 CG PHE A 49 7.331 4.091 -24.548 1.00 26.17 C +ATOM 345 CD1 PHE A 49 7.385 5.390 -24.054 1.00 26.17 C +ATOM 346 CD2 PHE A 49 8.530 3.398 -24.731 1.00 26.17 C +ATOM 347 CE1 PHE A 49 8.613 5.990 -23.738 1.00 26.17 C +ATOM 348 CE2 PHE A 49 9.760 3.989 -24.419 1.00 26.17 C +ATOM 349 CZ PHE A 49 9.799 5.288 -23.919 1.00 26.17 C +ATOM 350 N THR A 50 7.242 4.479 -27.652 1.00 27.26 N +ATOM 351 CA THR A 50 8.310 4.348 -28.623 1.00 27.26 C +ATOM 352 C THR A 50 9.638 4.705 -27.988 1.00 27.26 C +ATOM 353 O THR A 50 9.829 5.819 -27.502 1.00 27.26 O +ATOM 354 CB THR A 50 8.090 5.264 -29.843 1.00 38.92 C +ATOM 355 OG1 THR A 50 6.935 4.826 -30.569 1.00 38.92 O +ATOM 356 CG2 THR A 50 9.301 5.225 -30.757 1.00 38.92 C +ATOM 357 N ASP A 51 10.550 3.741 -27.980 1.00 34.07 N +ATOM 358 CA ASP A 51 11.874 3.960 -27.426 1.00 34.07 C +ATOM 359 C ASP A 51 12.678 4.537 -28.586 1.00 34.07 C +ATOM 360 O ASP A 51 13.006 3.827 -29.534 1.00 34.07 O +ATOM 361 CB ASP A 51 12.482 2.634 -26.967 1.00 31.94 C +ATOM 362 CG ASP A 51 13.839 2.808 -26.310 1.00 31.94 C +ATOM 363 OD1 ASP A 51 14.491 3.846 -26.547 1.00 31.94 O +ATOM 364 OD2 ASP A 51 14.258 1.900 -25.564 1.00 31.94 O +ATOM 365 N PRO A 52 12.996 5.837 -28.528 1.00 36.23 N +ATOM 366 CA PRO A 52 13.761 6.461 -29.609 1.00 36.23 C +ATOM 367 C PRO A 52 15.116 5.797 -29.821 1.00 36.23 C +ATOM 368 O PRO A 52 15.709 5.910 -30.894 1.00 36.23 O +ATOM 369 CB PRO A 52 13.883 7.912 -29.147 1.00 39.22 C +ATOM 370 CG PRO A 52 13.934 7.779 -27.656 1.00 39.22 C +ATOM 371 CD PRO A 52 12.847 6.759 -27.388 1.00 39.22 C +ATOM 372 N ASP A 53 15.593 5.094 -28.798 1.00 38.43 N +ATOM 373 CA ASP A 53 16.884 4.419 -28.867 1.00 38.43 C +ATOM 374 C ASP A 53 16.773 2.953 -29.251 1.00 38.43 C +ATOM 375 O ASP A 53 17.761 2.223 -29.209 1.00 38.43 O +ATOM 376 CB ASP A 53 17.614 4.541 -27.529 1.00 63.91 C +ATOM 377 CG ASP A 53 17.965 5.974 -27.190 1.00 63.91 C +ATOM 378 OD1 ASP A 53 17.039 6.803 -27.060 1.00 63.91 O +ATOM 379 OD2 ASP A 53 19.169 6.271 -27.055 1.00 63.91 O +ATOM 380 N GLU A 54 15.573 2.520 -29.619 1.00 27.20 N +ATOM 381 CA GLU A 54 15.372 1.133 -30.017 1.00 27.20 C +ATOM 382 C GLU A 54 15.393 1.046 -31.545 1.00 27.20 C +ATOM 383 O GLU A 54 14.421 1.397 -32.210 1.00 27.20 O +ATOM 384 CB GLU A 54 14.040 0.611 -29.470 1.00 89.74 C +ATOM 385 CG GLU A 54 13.976 -0.903 -29.390 1.00 25.27 C +ATOM 386 CD GLU A 54 12.724 -1.416 -28.703 1.00 25.27 C +ATOM 387 OE1 GLU A 54 12.706 -2.601 -28.316 1.00 25.27 O +ATOM 388 OE2 GLU A 54 11.758 -0.642 -28.554 1.00 25.27 O +ATOM 389 N LYS A 55 16.512 0.584 -32.094 1.00 39.96 N +ATOM 390 CA LYS A 55 16.664 0.466 -33.541 1.00 39.96 C +ATOM 391 C LYS A 55 15.710 -0.568 -34.129 1.00 39.96 C +ATOM 392 O LYS A 55 15.570 -1.666 -33.594 1.00 39.96 O +ATOM 393 CB LYS A 55 18.108 0.104 -33.886 1.00 39.41 C +ATOM 394 N PRO A 57 13.017 -2.420 -33.722 1.00 39.24 N +ATOM 395 CA PRO A 57 12.229 -3.226 -32.787 1.00 39.24 C +ATOM 396 C PRO A 57 11.278 -4.162 -33.522 1.00 39.24 C +ATOM 397 O PRO A 57 10.647 -3.771 -34.500 1.00 39.24 O +ATOM 398 CB PRO A 57 11.484 -2.170 -31.979 1.00 53.51 C +ATOM 399 CG PRO A 57 11.221 -1.118 -33.007 1.00 53.51 C +ATOM 400 CD PRO A 57 12.549 -1.023 -33.729 1.00 53.51 C +ATOM 401 N GLU A 58 11.187 -5.400 -33.053 1.00 55.36 N +ATOM 402 CA GLU A 58 10.306 -6.381 -33.671 1.00 55.36 C +ATOM 403 C GLU A 58 9.345 -6.930 -32.635 1.00 55.36 C +ATOM 404 O GLU A 58 9.759 -7.376 -31.565 1.00 55.36 O +ATOM 405 CB GLU A 58 11.121 -7.524 -34.277 1.00 25.26 C +ATOM 406 N ILE A 59 8.057 -6.889 -32.946 1.00 32.62 N +ATOM 407 CA ILE A 59 7.066 -7.416 -32.025 1.00 32.62 C +ATOM 408 C ILE A 59 7.405 -8.882 -31.835 1.00 32.62 C +ATOM 409 O ILE A 59 7.584 -9.610 -32.810 1.00 32.62 O +ATOM 410 CB ILE A 59 5.637 -7.292 -32.596 1.00 53.46 C +ATOM 411 CG1 ILE A 59 5.290 -5.816 -32.807 1.00 53.46 C +ATOM 412 CG2 ILE A 59 4.639 -7.942 -31.644 1.00 53.46 C +ATOM 413 CD1 ILE A 59 3.902 -5.582 -33.368 1.00 53.46 C +ATOM 414 N GLY A 60 7.504 -9.312 -30.582 1.00 28.07 N +ATOM 415 CA GLY A 60 7.835 -10.696 -30.306 1.00 28.07 C +ATOM 416 C GLY A 60 9.333 -10.876 -30.175 1.00 28.07 C +ATOM 417 O GLY A 60 9.804 -11.913 -29.725 1.00 28.07 O +ATOM 418 N GLY A 61 10.088 -9.859 -30.566 1.00 24.57 N +ATOM 419 CA GLY A 61 11.532 -9.945 -30.467 1.00 24.57 C +ATOM 420 C GLY A 61 12.017 -9.433 -29.127 1.00 24.57 C +ATOM 421 O GLY A 61 11.223 -9.205 -28.210 1.00 24.57 O +ATOM 422 N ILE A 62 13.328 -9.266 -29.004 1.00 39.34 N +ATOM 423 CA ILE A 62 13.908 -8.761 -27.774 1.00 39.34 C +ATOM 424 C ILE A 62 13.647 -7.264 -27.755 1.00 39.34 C +ATOM 425 O ILE A 62 14.061 -6.542 -28.662 1.00 39.34 O +ATOM 426 CB ILE A 62 15.428 -9.010 -27.725 1.00 25.55 C +ATOM 427 CG1 ILE A 62 15.716 -10.516 -27.729 1.00 25.55 C +ATOM 428 CG2 ILE A 62 16.025 -8.338 -26.479 1.00 25.55 C +ATOM 429 CD1 ILE A 62 15.217 -11.253 -26.491 1.00 25.55 C +ATOM 430 N ARG A 63 12.941 -6.797 -26.734 1.00 31.69 N +ATOM 431 CA ARG A 63 12.641 -5.379 -26.633 1.00 31.69 C +ATOM 432 C ARG A 63 13.569 -4.729 -25.617 1.00 31.69 C +ATOM 433 O ARG A 63 13.985 -5.365 -24.653 1.00 31.69 O +ATOM 434 CB ARG A 63 11.179 -5.174 -26.220 1.00 21.33 C +ATOM 435 CG ARG A 63 10.154 -5.846 -27.143 1.00 21.33 C +ATOM 436 CD ARG A 63 10.379 -5.475 -28.609 1.00 21.33 C +ATOM 437 NE ARG A 63 10.357 -4.030 -28.830 1.00 21.33 N +ATOM 438 CZ ARG A 63 9.254 -3.308 -29.014 1.00 21.33 C +ATOM 439 NH1 ARG A 63 8.060 -3.895 -29.010 1.00 21.33 N +ATOM 440 NH2 ARG A 63 9.344 -1.997 -29.199 1.00 21.33 N +ATOM 441 N SER A 64 13.898 -3.463 -25.847 1.00 16.96 N +ATOM 442 CA SER A 64 14.777 -2.718 -24.949 1.00 16.96 C +ATOM 443 C SER A 64 14.141 -2.679 -23.560 1.00 16.96 C +ATOM 444 O SER A 64 12.917 -2.751 -23.437 1.00 16.96 O +ATOM 445 CB SER A 64 14.962 -1.288 -25.460 1.00 29.43 C +ATOM 446 OG SER A 64 13.725 -0.586 -25.468 1.00 29.43 O +ATOM 447 N MET A 65 14.963 -2.549 -22.521 1.00 26.51 N +ATOM 448 CA MET A 65 14.441 -2.504 -21.162 1.00 26.51 C +ATOM 449 C MET A 65 13.604 -1.240 -20.949 1.00 26.51 C +ATOM 450 O MET A 65 12.637 -1.251 -20.188 1.00 26.51 O +ATOM 451 CB MET A 65 15.577 -2.564 -20.133 1.00 29.19 C +ATOM 452 CG MET A 65 15.079 -2.800 -18.710 1.00 29.19 C +ATOM 453 SD MET A 65 14.213 -4.386 -18.548 1.00 29.19 S +ATOM 454 CE MET A 65 14.878 -4.997 -16.988 1.00 29.19 C +ATOM 455 N VAL A 66 13.977 -0.155 -21.624 1.00 21.80 N +ATOM 456 CA VAL A 66 13.239 1.096 -21.517 1.00 21.80 C +ATOM 457 C VAL A 66 11.819 0.891 -22.032 1.00 21.80 C +ATOM 458 O VAL A 66 10.852 1.261 -21.371 1.00 21.80 O +ATOM 459 CB VAL A 66 13.902 2.222 -22.343 1.00 22.83 C +ATOM 460 CG1 VAL A 66 12.951 3.404 -22.470 1.00 22.83 C +ATOM 461 CG2 VAL A 66 15.208 2.658 -21.672 1.00 22.83 C +ATOM 462 N TRP A 67 11.696 0.300 -23.215 1.00 19.24 N +ATOM 463 CA TRP A 67 10.382 0.048 -23.789 1.00 19.24 C +ATOM 464 C TRP A 67 9.599 -0.851 -22.840 1.00 19.24 C +ATOM 465 O TRP A 67 8.429 -0.592 -22.551 1.00 19.24 O +ATOM 466 CB TRP A 67 10.499 -0.635 -25.150 1.00 21.60 C +ATOM 467 CG TRP A 67 9.161 -0.903 -25.769 1.00 21.60 C +ATOM 468 CD1 TRP A 67 8.423 -0.042 -26.528 1.00 21.60 C +ATOM 469 CD2 TRP A 67 8.376 -2.092 -25.630 1.00 21.60 C +ATOM 470 NE1 TRP A 67 7.227 -0.619 -26.870 1.00 21.60 N +ATOM 471 CE2 TRP A 67 7.169 -1.878 -26.334 1.00 21.60 C +ATOM 472 CE3 TRP A 67 8.571 -3.316 -24.974 1.00 21.60 C +ATOM 473 CZ2 TRP A 67 6.154 -2.847 -26.406 1.00 21.60 C +ATOM 474 CZ3 TRP A 67 7.564 -4.282 -25.041 1.00 21.60 C +ATOM 475 CH2 TRP A 67 6.368 -4.037 -25.757 1.00 21.60 C +ATOM 476 N ARG A 68 10.256 -1.904 -22.357 1.00 17.48 N +ATOM 477 CA ARG A 68 9.622 -2.839 -21.434 1.00 17.48 C +ATOM 478 C ARG A 68 9.107 -2.128 -20.190 1.00 17.48 C +ATOM 479 O ARG A 68 7.952 -2.309 -19.800 1.00 17.48 O +ATOM 480 CB ARG A 68 10.602 -3.952 -21.042 1.00 23.25 C +ATOM 481 CG ARG A 68 10.906 -4.924 -22.189 1.00 23.25 C +ATOM 482 CD ARG A 68 12.007 -5.909 -21.827 1.00 23.25 C +ATOM 483 NE ARG A 68 11.777 -6.520 -20.524 1.00 23.25 N +ATOM 484 CZ ARG A 68 12.582 -7.417 -19.963 1.00 23.25 C +ATOM 485 NH1 ARG A 68 13.677 -7.820 -20.596 1.00 23.25 N +ATOM 486 NH2 ARG A 68 12.308 -7.891 -18.753 1.00 23.25 N +ATOM 487 N ASP A 69 9.962 -1.317 -19.569 1.00 16.79 N +ATOM 488 CA ASP A 69 9.562 -0.584 -18.373 1.00 16.79 C +ATOM 489 C ASP A 69 8.415 0.379 -18.632 1.00 16.79 C +ATOM 490 O ASP A 69 7.433 0.393 -17.900 1.00 16.79 O +ATOM 491 CB ASP A 69 10.735 0.214 -17.797 1.00 23.33 C +ATOM 492 CG ASP A 69 11.659 -0.630 -16.959 1.00 23.33 C +ATOM 493 OD1 ASP A 69 11.216 -1.690 -16.461 1.00 23.33 O +ATOM 494 OD2 ASP A 69 12.827 -0.223 -16.781 1.00 23.33 O +ATOM 495 N ALA A 70 8.553 1.189 -19.676 1.00 17.06 N +ATOM 496 CA ALA A 70 7.535 2.178 -20.017 1.00 17.06 C +ATOM 497 C ALA A 70 6.184 1.543 -20.311 1.00 17.06 C +ATOM 498 O ALA A 70 5.145 2.020 -19.842 1.00 17.06 O +ATOM 499 CB ALA A 70 7.994 2.999 -21.221 1.00 19.31 C +ATOM 500 N THR A 71 6.205 0.466 -21.092 1.00 22.47 N +ATOM 501 CA THR A 71 4.980 -0.220 -21.472 1.00 22.47 C +ATOM 502 C THR A 71 4.332 -0.919 -20.278 1.00 22.47 C +ATOM 503 O THR A 71 3.119 -0.836 -20.087 1.00 22.47 O +ATOM 504 CB THR A 71 5.259 -1.238 -22.593 1.00 20.45 C +ATOM 505 OG1 THR A 71 5.915 -0.573 -23.684 1.00 20.45 O +ATOM 506 CG2 THR A 71 3.965 -1.847 -23.090 1.00 20.45 C +ATOM 507 N TYR A 72 5.142 -1.607 -19.480 1.00 18.04 N +ATOM 508 CA TYR A 72 4.636 -2.292 -18.294 1.00 18.04 C +ATOM 509 C TYR A 72 4.026 -1.251 -17.357 1.00 18.04 C +ATOM 510 O TYR A 72 2.947 -1.454 -16.800 1.00 18.04 O +ATOM 511 CB TYR A 72 5.779 -3.019 -17.584 1.00 17.92 C +ATOM 512 CG TYR A 72 5.410 -3.644 -16.252 1.00 17.92 C +ATOM 513 CD1 TYR A 72 4.593 -4.773 -16.184 1.00 17.92 C +ATOM 514 CD2 TYR A 72 5.920 -3.133 -15.062 1.00 17.92 C +ATOM 515 CE1 TYR A 72 4.302 -5.379 -14.962 1.00 17.92 C +ATOM 516 CE2 TYR A 72 5.635 -3.728 -13.839 1.00 17.92 C +ATOM 517 CZ TYR A 72 4.830 -4.851 -13.795 1.00 17.92 C +ATOM 518 OH TYR A 72 4.581 -5.451 -12.586 1.00 17.92 O +ATOM 519 N GLN A 73 4.722 -0.130 -17.187 1.00 19.06 N +ATOM 520 CA GLN A 73 4.233 0.930 -16.318 1.00 19.06 C +ATOM 521 C GLN A 73 2.944 1.543 -16.871 1.00 19.06 C +ATOM 522 O GLN A 73 2.035 1.866 -16.109 1.00 19.06 O +ATOM 523 CB GLN A 73 5.287 2.028 -16.154 1.00 18.89 C +ATOM 524 CG GLN A 73 4.791 3.173 -15.287 1.00 18.89 C +ATOM 525 CD GLN A 73 4.363 2.689 -13.919 1.00 18.89 C +ATOM 526 OE1 GLN A 73 5.173 2.155 -13.172 1.00 18.89 O +ATOM 527 NE2 GLN A 73 3.083 2.863 -13.587 1.00 18.89 N +ATOM 528 N ASN A 74 2.869 1.712 -18.193 1.00 22.28 N +ATOM 529 CA ASN A 74 1.659 2.272 -18.790 1.00 22.28 C +ATOM 530 C ASN A 74 0.474 1.435 -18.353 1.00 22.28 C +ATOM 531 O ASN A 74 -0.596 1.965 -18.067 1.00 22.28 O +ATOM 532 CB ASN A 74 1.741 2.294 -20.321 1.00 19.37 C +ATOM 533 CG ASN A 74 2.444 3.523 -20.838 1.00 19.37 C +ATOM 534 OD1 ASN A 74 2.579 4.517 -20.120 1.00 19.37 O +ATOM 535 ND2 ASN A 74 2.882 3.476 -22.092 1.00 19.37 N +ATOM 536 N ASP A 75 0.675 0.125 -18.291 1.00 18.70 N +ATOM 537 CA ASP A 75 -0.381 -0.783 -17.863 1.00 18.70 C +ATOM 538 C ASP A 75 -0.665 -0.672 -16.362 1.00 18.70 C +ATOM 539 O ASP A 75 -1.824 -0.652 -15.958 1.00 18.70 O +ATOM 540 CB ASP A 75 -0.014 -2.223 -18.219 1.00 20.71 C +ATOM 541 CG ASP A 75 -0.088 -2.490 -19.720 1.00 20.71 C +ATOM 542 OD1 ASP A 75 -0.375 -1.550 -20.496 1.00 20.71 O +ATOM 543 OD2 ASP A 75 0.140 -3.643 -20.117 1.00 20.71 O +ATOM 544 N LEU A 76 0.377 -0.612 -15.534 1.00 20.41 N +ATOM 545 CA LEU A 76 0.157 -0.493 -14.090 1.00 20.41 C +ATOM 546 C LEU A 76 -0.516 0.845 -13.824 1.00 20.41 C +ATOM 547 O LEU A 76 -1.354 0.968 -12.939 1.00 20.41 O +ATOM 548 CB LEU A 76 1.475 -0.570 -13.302 1.00 16.95 C +ATOM 549 CG LEU A 76 2.253 -1.889 -13.298 1.00 16.95 C +ATOM 550 CD1 LEU A 76 3.286 -1.858 -12.181 1.00 16.95 C +ATOM 551 CD2 LEU A 76 1.306 -3.056 -13.092 1.00 16.95 C +ATOM 552 N THR A 77 -0.137 1.850 -14.604 1.00 20.42 N +ATOM 553 CA THR A 77 -0.727 3.173 -14.468 1.00 20.42 C +ATOM 554 C THR A 77 -2.212 3.064 -14.804 1.00 20.42 C +ATOM 555 O THR A 77 -3.061 3.620 -14.103 1.00 20.42 O +ATOM 556 CB THR A 77 -0.028 4.187 -15.407 1.00 19.25 C +ATOM 557 OG1 THR A 77 1.236 4.556 -14.842 1.00 19.25 O +ATOM 558 CG2 THR A 77 -0.880 5.430 -15.594 1.00 19.25 C +ATOM 559 N GLY A 78 -2.526 2.333 -15.870 1.00 17.76 N +ATOM 560 CA GLY A 78 -3.918 2.158 -16.239 1.00 17.76 C +ATOM 561 C GLY A 78 -4.646 1.453 -15.107 1.00 17.76 C +ATOM 562 O GLY A 78 -5.784 1.781 -14.787 1.00 17.76 O +ATOM 563 N ILE A 79 -3.980 0.486 -14.484 1.00 18.95 N +ATOM 564 CA ILE A 79 -4.587 -0.255 -13.385 1.00 18.95 C +ATOM 565 C ILE A 79 -4.804 0.630 -12.162 1.00 18.95 C +ATOM 566 O ILE A 79 -5.834 0.533 -11.491 1.00 18.95 O +ATOM 567 CB ILE A 79 -3.732 -1.474 -13.006 1.00 23.47 C +ATOM 568 CG1 ILE A 79 -3.910 -2.554 -14.078 1.00 23.47 C +ATOM 569 CG2 ILE A 79 -4.120 -1.980 -11.612 1.00 23.47 C +ATOM 570 CD1 ILE A 79 -2.987 -3.748 -13.930 1.00 23.47 C +ATOM 571 N SER A 80 -3.832 1.493 -11.888 1.00 20.55 N +ATOM 572 CA SER A 80 -3.900 2.421 -10.761 1.00 20.55 C +ATOM 573 C SER A 80 -5.072 3.391 -10.925 1.00 20.55 C +ATOM 574 O SER A 80 -5.875 3.577 -10.003 1.00 20.55 O +ATOM 575 CB SER A 80 -2.593 3.213 -10.668 1.00 23.02 C +ATOM 576 OG SER A 80 -2.693 4.275 -9.740 1.00 23.02 O +ATOM 577 N ASN A 81 -5.158 4.003 -12.104 1.00 20.10 N +ATOM 578 CA ASN A 81 -6.215 4.960 -12.410 1.00 20.10 C +ATOM 579 C ASN A 81 -7.588 4.307 -12.462 1.00 20.10 C +ATOM 580 O ASN A 81 -8.578 4.916 -12.090 1.00 20.10 O +ATOM 581 CB ASN A 81 -5.963 5.646 -13.757 1.00 52.27 C +ATOM 582 CG ASN A 81 -4.682 6.449 -13.777 1.00 52.27 C +ATOM 583 OD1 ASN A 81 -4.406 7.228 -12.866 1.00 52.27 O +ATOM 584 ND2 ASN A 81 -3.896 6.276 -14.832 1.00 52.27 N +ATOM 585 N ALA A 82 -7.637 3.067 -12.925 1.00 24.10 N +ATOM 586 CA ALA A 82 -8.892 2.345 -13.051 1.00 24.10 C +ATOM 587 C ALA A 82 -9.603 2.109 -11.725 1.00 24.10 C +ATOM 588 O ALA A 82 -8.971 1.987 -10.668 1.00 24.10 O +ATOM 589 CB ALA A 82 -8.650 1.007 -13.750 1.00 28.43 C +ATOM 590 N THR A 83 -10.927 2.053 -11.787 1.00 20.83 N +ATOM 591 CA THR A 83 -11.722 1.787 -10.597 1.00 20.83 C +ATOM 592 C THR A 83 -12.034 0.300 -10.627 1.00 20.83 C +ATOM 593 O THR A 83 -12.278 -0.322 -9.594 1.00 20.83 O +ATOM 594 CB THR A 83 -13.042 2.591 -10.588 1.00 23.90 C +ATOM 595 OG1 THR A 83 -13.793 2.312 -11.778 1.00 23.90 O +ATOM 596 CG2 THR A 83 -12.751 4.069 -10.501 1.00 23.90 C +ATOM 597 N CYS A 84 -12.004 -0.275 -11.828 1.00 18.10 N +ATOM 598 CA CYS A 84 -12.281 -1.696 -11.970 1.00 18.10 C +ATOM 599 C CYS A 84 -11.651 -2.272 -13.230 1.00 18.10 C +ATOM 600 O CYS A 84 -11.271 -1.550 -14.143 1.00 18.10 O +ATOM 601 CB CYS A 84 -13.787 -1.937 -12.018 1.00 44.23 C +ATOM 602 SG CYS A 84 -14.547 -1.283 -13.505 1.00 44.23 S +ATOM 603 N GLY A 85 -11.548 -3.588 -13.273 1.00 21.83 N +ATOM 604 CA GLY A 85 -10.976 -4.211 -14.444 1.00 21.83 C +ATOM 605 C GLY A 85 -11.989 -5.060 -15.188 1.00 21.83 C +ATOM 606 O GLY A 85 -12.843 -5.712 -14.577 1.00 21.83 O +ATOM 607 N VAL A 86 -11.911 -5.023 -16.513 1.00 21.63 N +ATOM 608 CA VAL A 86 -12.783 -5.832 -17.355 1.00 21.63 C +ATOM 609 C VAL A 86 -11.813 -6.660 -18.175 1.00 21.63 C +ATOM 610 O VAL A 86 -11.021 -6.109 -18.950 1.00 21.63 O +ATOM 611 CB VAL A 86 -13.650 -4.975 -18.305 1.00 25.62 C +ATOM 612 CG1 VAL A 86 -14.461 -5.890 -19.222 1.00 25.62 C +ATOM 613 CG2 VAL A 86 -14.588 -4.075 -17.498 1.00 25.62 C +ATOM 614 N PHE A 87 -11.859 -7.976 -17.997 1.00 23.91 N +ATOM 615 CA PHE A 87 -10.950 -8.856 -18.713 1.00 23.91 C +ATOM 616 C PHE A 87 -11.574 -9.805 -19.729 1.00 23.91 C +ATOM 617 O PHE A 87 -12.311 -10.733 -19.379 1.00 23.91 O +ATOM 618 CB PHE A 87 -10.112 -9.648 -17.708 1.00 23.76 C +ATOM 619 CG PHE A 87 -9.136 -8.797 -16.958 1.00 23.76 C +ATOM 620 CD1 PHE A 87 -7.892 -8.496 -17.509 1.00 23.76 C +ATOM 621 CD2 PHE A 87 -9.483 -8.235 -15.730 1.00 23.76 C +ATOM 622 CE1 PHE A 87 -7.002 -7.643 -16.849 1.00 23.76 C +ATOM 623 CE2 PHE A 87 -8.604 -7.381 -15.063 1.00 23.76 C +ATOM 624 CZ PHE A 87 -7.361 -7.084 -15.624 1.00 23.76 C +ATOM 625 N LEU A 88 -11.269 -9.540 -20.996 1.00 28.20 N +ATOM 626 CA LEU A 88 -11.721 -10.364 -22.109 1.00 28.20 C +ATOM 627 C LEU A 88 -10.822 -11.579 -21.951 1.00 28.20 C +ATOM 628 O LEU A 88 -9.772 -11.686 -22.587 1.00 28.20 O +ATOM 629 CB LEU A 88 -11.452 -9.638 -23.427 1.00 30.89 C +ATOM 630 CG LEU A 88 -12.473 -8.591 -23.896 1.00 30.89 C +ATOM 631 CD1 LEU A 88 -13.058 -7.830 -22.736 1.00 30.89 C +ATOM 632 CD2 LEU A 88 -11.813 -7.647 -24.875 1.00 30.89 C +ATOM 633 N TYR A 89 -11.249 -12.474 -21.067 1.00 26.57 N +ATOM 634 CA TYR A 89 -10.502 -13.671 -20.708 1.00 26.57 C +ATOM 635 C TYR A 89 -10.630 -14.879 -21.642 1.00 26.57 C +ATOM 636 O TYR A 89 -11.649 -15.574 -21.652 1.00 26.57 O +ATOM 637 CB TYR A 89 -10.906 -14.082 -19.291 1.00 28.07 C +ATOM 638 CG TYR A 89 -9.820 -14.776 -18.525 1.00 28.07 C +ATOM 639 CD1 TYR A 89 -8.673 -14.083 -18.132 1.00 28.07 C +ATOM 640 CD2 TYR A 89 -9.931 -16.121 -18.183 1.00 28.07 C +ATOM 641 CE1 TYR A 89 -7.666 -14.712 -17.416 1.00 28.07 C +ATOM 642 CE2 TYR A 89 -8.926 -16.759 -17.466 1.00 28.07 C +ATOM 643 CZ TYR A 89 -7.798 -16.042 -17.087 1.00 28.07 C +ATOM 644 OH TYR A 89 -6.807 -16.649 -16.370 1.00 28.07 O +ATOM 645 N ASP A 90 -9.570 -15.138 -22.400 1.00 29.62 N +ATOM 646 CA ASP A 90 -9.533 -16.258 -23.331 1.00 29.62 C +ATOM 647 C ASP A 90 -9.388 -17.565 -22.551 1.00 29.62 C +ATOM 648 O ASP A 90 -8.336 -17.842 -21.980 1.00 29.62 O +ATOM 649 CB ASP A 90 -8.347 -16.091 -24.282 1.00 32.47 C +ATOM 650 CG ASP A 90 -8.467 -16.953 -25.522 1.00 32.47 C +ATOM 651 OD1 ASP A 90 -8.599 -18.187 -25.389 1.00 32.47 O +ATOM 652 OD2 ASP A 90 -8.425 -16.389 -26.630 1.00 32.47 O +ATOM 653 N MET A 91 -10.443 -18.371 -22.526 1.00 27.44 N +ATOM 654 CA MET A 91 -10.405 -19.636 -21.796 1.00 27.44 C +ATOM 655 C MET A 91 -9.689 -20.739 -22.570 1.00 27.44 C +ATOM 656 O MET A 91 -9.341 -21.770 -22.004 1.00 27.44 O +ATOM 657 CB MET A 91 -11.827 -20.098 -21.456 1.00 38.06 C +ATOM 658 CG MET A 91 -12.570 -19.194 -20.481 1.00 38.06 C +ATOM 659 SD MET A 91 -11.767 -19.088 -18.862 1.00 38.06 S +ATOM 660 CE MET A 91 -12.142 -20.708 -18.183 1.00 38.06 C +ATOM 661 N ASP A 92 -9.461 -20.517 -23.859 1.00 34.81 N +ATOM 662 CA ASP A 92 -8.797 -21.512 -24.699 1.00 34.81 C +ATOM 663 C ASP A 92 -7.277 -21.374 -24.635 1.00 34.81 C +ATOM 664 O ASP A 92 -6.564 -22.348 -24.385 1.00 34.81 O +ATOM 665 CB ASP A 92 -9.301 -21.370 -26.136 1.00 29.65 C +ATOM 666 CG ASP A 92 -10.801 -21.603 -26.245 1.00 29.65 C +ATOM 667 OD1 ASP A 92 -11.466 -20.927 -27.063 1.00 29.65 O +ATOM 668 OD2 ASP A 92 -11.316 -22.471 -25.507 1.00 29.65 O +ATOM 669 N GLN A 93 -6.788 -20.161 -24.870 1.00 33.65 N +ATOM 670 CA GLN A 93 -5.360 -19.880 -24.803 1.00 33.65 C +ATOM 671 C GLN A 93 -5.176 -18.927 -23.625 1.00 33.65 C +ATOM 672 O GLN A 93 -5.284 -17.710 -23.777 1.00 33.65 O +ATOM 673 CB GLN A 93 -4.884 -19.223 -26.097 1.00144.29 C +ATOM 674 CG GLN A 93 -5.088 -20.086 -27.327 1.00144.29 C +ATOM 675 CD GLN A 93 -4.578 -19.425 -28.588 1.00144.29 C +ATOM 676 OE1 GLN A 93 -5.021 -18.337 -28.955 1.00144.29 O +ATOM 677 NE2 GLN A 93 -3.641 -20.080 -29.262 1.00144.29 N +ATOM 678 N LEU A 94 -4.914 -19.496 -22.452 1.00 30.90 N +ATOM 679 CA LEU A 94 -4.744 -18.713 -21.232 1.00 30.90 C +ATOM 680 C LEU A 94 -3.673 -17.652 -21.360 1.00 30.90 C +ATOM 681 O LEU A 94 -2.546 -17.930 -21.761 1.00 30.90 O +ATOM 682 CB LEU A 94 -4.414 -19.622 -20.043 1.00 43.30 C +ATOM 683 CG LEU A 94 -5.471 -20.643 -19.616 1.00 43.30 C +ATOM 684 CD1 LEU A 94 -4.968 -21.409 -18.401 1.00 43.30 C +ATOM 685 CD2 LEU A 94 -6.783 -19.941 -19.297 1.00 43.30 C +ATOM 686 N ASP A 95 -4.045 -16.428 -21.013 1.00 23.28 N +ATOM 687 CA ASP A 95 -3.137 -15.292 -21.065 1.00 23.28 C +ATOM 688 C ASP A 95 -2.640 -14.983 -19.653 1.00 23.28 C +ATOM 689 O ASP A 95 -3.373 -14.421 -18.832 1.00 23.28 O +ATOM 690 CB ASP A 95 -3.867 -14.074 -21.618 1.00 31.58 C +ATOM 691 CG ASP A 95 -2.971 -12.862 -21.729 1.00 31.58 C +ATOM 692 OD1 ASP A 95 -3.494 -11.733 -21.643 1.00 31.58 O +ATOM 693 OD2 ASP A 95 -1.749 -13.039 -21.913 1.00 31.58 O +ATOM 694 N ASP A 96 -1.397 -15.350 -19.366 1.00 22.88 N +ATOM 695 CA ASP A 96 -0.841 -15.092 -18.047 1.00 22.88 C +ATOM 696 C ASP A 96 -0.696 -13.597 -17.765 1.00 22.88 C +ATOM 697 O ASP A 96 -0.670 -13.179 -16.608 1.00 22.88 O +ATOM 698 CB ASP A 96 0.498 -15.814 -17.888 1.00 24.89 C +ATOM 699 CG ASP A 96 1.486 -15.487 -18.994 1.00 24.89 C +ATOM 700 OD1 ASP A 96 1.090 -14.892 -20.024 1.00 24.89 O +ATOM 701 OD2 ASP A 96 2.669 -15.848 -18.826 1.00 24.89 O +ATOM 702 N GLY A 97 -0.619 -12.790 -18.821 1.00 21.04 N +ATOM 703 CA GLY A 97 -0.513 -11.357 -18.631 1.00 21.04 C +ATOM 704 C GLY A 97 -1.786 -10.849 -17.972 1.00 21.04 C +ATOM 705 O GLY A 97 -1.739 -10.104 -16.984 1.00 21.04 O +ATOM 706 N SER A 98 -2.929 -11.255 -18.523 1.00 18.15 N +ATOM 707 CA SER A 98 -4.230 -10.856 -17.991 1.00 18.15 C +ATOM 708 C SER A 98 -4.384 -11.365 -16.567 1.00 18.15 C +ATOM 709 O SER A 98 -4.807 -10.628 -15.686 1.00 18.15 O +ATOM 710 CB SER A 98 -5.367 -11.413 -18.860 1.00 21.98 C +ATOM 711 OG SER A 98 -5.370 -10.811 -20.143 1.00 21.98 O +ATOM 712 N ALA A 99 -4.030 -12.625 -16.342 1.00 21.71 N +ATOM 713 CA ALA A 99 -4.132 -13.204 -15.012 1.00 21.71 C +ATOM 714 C ALA A 99 -3.314 -12.376 -14.019 1.00 21.71 C +ATOM 715 O ALA A 99 -3.788 -12.060 -12.924 1.00 21.71 O +ATOM 716 CB ALA A 99 -3.653 -14.651 -15.029 1.00 16.91 C +ATOM 717 N PHE A 100 -2.088 -12.024 -14.410 1.00 16.17 N +ATOM 718 CA PHE A 100 -1.214 -11.221 -13.566 1.00 16.17 C +ATOM 719 C PHE A 100 -1.966 -9.980 -13.128 1.00 16.17 C +ATOM 720 O PHE A 100 -2.052 -9.671 -11.935 1.00 16.17 O +ATOM 721 CB PHE A 100 0.024 -10.798 -14.353 1.00 17.48 C +ATOM 722 CG PHE A 100 0.901 -9.784 -13.644 1.00 17.48 C +ATOM 723 CD1 PHE A 100 2.031 -10.192 -12.946 1.00 17.48 C +ATOM 724 CD2 PHE A 100 0.628 -8.419 -13.736 1.00 17.48 C +ATOM 725 CE1 PHE A 100 2.887 -9.261 -12.356 1.00 17.48 C +ATOM 726 CE2 PHE A 100 1.484 -7.475 -13.145 1.00 17.48 C +ATOM 727 CZ PHE A 100 2.616 -7.897 -12.457 1.00 17.48 C +ATOM 728 N GLU A 101 -2.506 -9.270 -14.111 1.00 20.60 N +ATOM 729 CA GLU A 101 -3.236 -8.039 -13.867 1.00 20.60 C +ATOM 730 C GLU A 101 -4.435 -8.219 -12.946 1.00 20.60 C +ATOM 731 O GLU A 101 -4.721 -7.340 -12.127 1.00 20.60 O +ATOM 732 CB GLU A 101 -3.655 -7.422 -15.202 1.00 29.21 C +ATOM 733 CG GLU A 101 -2.449 -7.034 -16.055 1.00 29.21 C +ATOM 734 CD GLU A 101 -2.826 -6.548 -17.441 1.00 29.21 C +ATOM 735 OE1 GLU A 101 -3.677 -7.196 -18.088 1.00 29.21 O +ATOM 736 OE2 GLU A 101 -2.263 -5.526 -17.888 1.00 29.21 O +ATOM 737 N ILE A 102 -5.129 -9.350 -13.077 1.00 19.24 N +ATOM 738 CA ILE A 102 -6.280 -9.632 -12.227 1.00 19.24 C +ATOM 739 C ILE A 102 -5.792 -9.737 -10.784 1.00 19.24 C +ATOM 740 O ILE A 102 -6.342 -9.103 -9.891 1.00 19.24 O +ATOM 741 CB ILE A 102 -6.977 -10.954 -12.638 1.00 16.05 C +ATOM 742 CG1 ILE A 102 -7.636 -10.782 -14.013 1.00 16.05 C +ATOM 743 CG2 ILE A 102 -8.009 -11.360 -11.585 1.00 16.05 C +ATOM 744 CD1 ILE A 102 -8.263 -12.053 -14.569 1.00 16.05 C +ATOM 745 N GLY A 103 -4.751 -10.532 -10.563 1.00 20.66 N +ATOM 746 CA GLY A 103 -4.214 -10.677 -9.223 1.00 20.66 C +ATOM 747 C GLY A 103 -3.754 -9.345 -8.653 1.00 20.66 C +ATOM 748 O GLY A 103 -3.967 -9.045 -7.473 1.00 20.66 O +ATOM 749 N PHE A 104 -3.129 -8.539 -9.508 1.00 19.49 N +ATOM 750 CA PHE A 104 -2.621 -7.234 -9.115 1.00 19.49 C +ATOM 751 C PHE A 104 -3.777 -6.355 -8.639 1.00 19.49 C +ATOM 752 O PHE A 104 -3.707 -5.759 -7.565 1.00 19.49 O +ATOM 753 CB PHE A 104 -1.919 -6.560 -10.300 1.00 20.56 C +ATOM 754 CG PHE A 104 -0.966 -5.458 -9.902 1.00 20.56 C +ATOM 755 CD1 PHE A 104 0.391 -5.712 -9.769 1.00 20.56 C +ATOM 756 CD2 PHE A 104 -1.431 -4.173 -9.654 1.00 20.56 C +ATOM 757 CE1 PHE A 104 1.273 -4.698 -9.396 1.00 20.56 C +ATOM 758 CE2 PHE A 104 -0.556 -3.157 -9.279 1.00 20.56 C +ATOM 759 CZ PHE A 104 0.797 -3.420 -9.150 1.00 20.56 C +ATOM 760 N MET A 105 -4.841 -6.293 -9.437 1.00 21.09 N +ATOM 761 CA MET A 105 -6.005 -5.470 -9.114 1.00 21.09 C +ATOM 762 C MET A 105 -6.709 -5.897 -7.830 1.00 21.09 C +ATOM 763 O MET A 105 -7.155 -5.047 -7.053 1.00 21.09 O +ATOM 764 CB MET A 105 -7.002 -5.471 -10.282 1.00 21.94 C +ATOM 765 CG MET A 105 -6.442 -4.855 -11.563 1.00 21.94 C +ATOM 766 SD MET A 105 -7.698 -4.362 -12.777 1.00 21.94 S +ATOM 767 CE MET A 105 -8.276 -2.847 -12.079 1.00 21.94 C +ATOM 768 N ARG A 106 -6.803 -7.205 -7.607 1.00 20.77 N +ATOM 769 CA ARG A 106 -7.452 -7.720 -6.408 1.00 20.77 C +ATOM 770 C ARG A 106 -6.621 -7.419 -5.165 1.00 20.77 C +ATOM 771 O ARG A 106 -7.166 -7.158 -4.095 1.00 20.77 O +ATOM 772 CB ARG A 106 -7.700 -9.231 -6.532 1.00 19.80 C +ATOM 773 CG ARG A 106 -8.711 -9.592 -7.616 1.00 19.80 C +ATOM 774 CD ARG A 106 -10.058 -8.890 -7.371 1.00 19.80 C +ATOM 775 NE ARG A 106 -10.717 -9.371 -6.156 1.00 19.80 N +ATOM 776 CZ ARG A 106 -11.258 -8.579 -5.233 1.00 19.80 C +ATOM 777 NH1 ARG A 106 -11.216 -7.258 -5.378 1.00 19.80 N +ATOM 778 NH2 ARG A 106 -11.852 -9.107 -4.169 1.00 19.80 N +ATOM 779 N ALA A 107 -5.301 -7.463 -5.308 1.00 23.47 N +ATOM 780 CA ALA A 107 -4.415 -7.169 -4.192 1.00 23.47 C +ATOM 781 C ALA A 107 -4.623 -5.703 -3.822 1.00 23.47 C +ATOM 782 O ALA A 107 -4.355 -5.289 -2.698 1.00 23.47 O +ATOM 783 CB ALA A 107 -2.962 -7.424 -4.586 1.00 17.09 C +ATOM 784 N MET A 108 -5.100 -4.918 -4.784 1.00 20.09 N +ATOM 785 CA MET A 108 -5.379 -3.503 -4.545 1.00 20.09 C +ATOM 786 C MET A 108 -6.834 -3.350 -4.084 1.00 20.09 C +ATOM 787 O MET A 108 -7.322 -2.238 -3.899 1.00 20.09 O +ATOM 788 CB MET A 108 -5.155 -2.691 -5.822 1.00 33.52 C +ATOM 789 CG MET A 108 -3.702 -2.583 -6.263 1.00 33.52 C +ATOM 790 SD MET A 108 -3.538 -1.606 -7.788 1.00 33.52 S +ATOM 791 CE MET A 108 -3.307 0.040 -7.140 1.00 33.52 C +ATOM 792 N HIS A 109 -7.516 -4.481 -3.916 1.00 20.52 N +ATOM 793 CA HIS A 109 -8.917 -4.516 -3.484 1.00 20.52 C +ATOM 794 C HIS A 109 -9.903 -3.958 -4.500 1.00 20.52 C +ATOM 795 O HIS A 109 -11.043 -3.643 -4.148 1.00 20.52 O +ATOM 796 CB HIS A 109 -9.096 -3.766 -2.161 1.00 19.25 C +ATOM 797 CG HIS A 109 -8.442 -4.436 -0.995 1.00 19.25 C +ATOM 798 ND1 HIS A 109 -7.362 -3.893 -0.333 1.00 19.25 N +ATOM 799 CD2 HIS A 109 -8.710 -5.612 -0.381 1.00 19.25 C +ATOM 800 CE1 HIS A 109 -6.994 -4.707 0.639 1.00 19.25 C +ATOM 801 NE2 HIS A 109 -7.794 -5.757 0.631 1.00 19.25 N +ATOM 802 N LYS A 110 -9.476 -3.840 -5.754 1.00 21.69 N +ATOM 803 CA LYS A 110 -10.347 -3.313 -6.804 1.00 21.69 C +ATOM 804 C LYS A 110 -11.226 -4.412 -7.391 1.00 21.69 C +ATOM 805 O LYS A 110 -10.849 -5.581 -7.398 1.00 21.69 O +ATOM 806 CB LYS A 110 -9.512 -2.676 -7.918 1.00 23.21 C +ATOM 807 CG LYS A 110 -8.667 -1.508 -7.433 1.00 23.21 C +ATOM 808 CD LYS A 110 -7.952 -0.802 -8.564 1.00 23.21 C +ATOM 809 CE LYS A 110 -7.251 0.444 -8.051 1.00 23.21 C +ATOM 810 NZ LYS A 110 -6.805 1.317 -9.152 1.00 23.21 N +ATOM 811 N PRO A 111 -12.422 -4.053 -7.875 1.00 22.15 N +ATOM 812 CA PRO A 111 -13.301 -5.073 -8.454 1.00 22.15 C +ATOM 813 C PRO A 111 -12.787 -5.519 -9.824 1.00 22.15 C +ATOM 814 O PRO A 111 -12.182 -4.731 -10.549 1.00 22.15 O +ATOM 815 CB PRO A 111 -14.643 -4.356 -8.543 1.00 18.77 C +ATOM 816 CG PRO A 111 -14.240 -2.955 -8.836 1.00 18.77 C +ATOM 817 CD PRO A 111 -13.080 -2.736 -7.874 1.00 18.77 C +ATOM 818 N VAL A 112 -13.027 -6.783 -10.158 1.00 28.15 N +ATOM 819 CA VAL A 112 -12.605 -7.355 -11.433 1.00 28.15 C +ATOM 820 C VAL A 112 -13.765 -8.088 -12.111 1.00 28.15 C +ATOM 821 O VAL A 112 -14.291 -9.064 -11.581 1.00 28.15 O +ATOM 822 CB VAL A 112 -11.439 -8.360 -11.242 1.00 21.09 C +ATOM 823 CG1 VAL A 112 -11.212 -9.155 -12.519 1.00 21.09 C +ATOM 824 CG2 VAL A 112 -10.164 -7.618 -10.849 1.00 21.09 C +ATOM 825 N ILE A 113 -14.161 -7.598 -13.280 1.00 27.67 N +ATOM 826 CA ILE A 113 -15.233 -8.211 -14.050 1.00 27.67 C +ATOM 827 C ILE A 113 -14.586 -9.161 -15.056 1.00 27.67 C +ATOM 828 O ILE A 113 -13.850 -8.728 -15.939 1.00 27.67 O +ATOM 829 CB ILE A 113 -16.059 -7.146 -14.821 1.00 31.40 C +ATOM 830 CG1 ILE A 113 -16.926 -6.332 -13.851 1.00 31.40 C +ATOM 831 CG2 ILE A 113 -16.955 -7.827 -15.854 1.00 31.40 C +ATOM 832 CD1 ILE A 113 -16.152 -5.560 -12.802 1.00 31.40 C +ATOM 833 N LEU A 114 -14.834 -10.456 -14.903 1.00 22.94 N +ATOM 834 CA LEU A 114 -14.273 -11.437 -15.821 1.00 22.94 C +ATOM 835 C LEU A 114 -15.250 -11.683 -16.970 1.00 22.94 C +ATOM 836 O LEU A 114 -16.412 -11.997 -16.735 1.00 22.94 O +ATOM 837 CB LEU A 114 -14.012 -12.752 -15.090 1.00 27.75 C +ATOM 838 CG LEU A 114 -13.203 -13.780 -15.881 1.00 27.75 C +ATOM 839 CD1 LEU A 114 -11.781 -13.271 -16.057 1.00 27.75 C +ATOM 840 CD2 LEU A 114 -13.209 -15.108 -15.154 1.00 27.75 C +ATOM 841 N VAL A 115 -14.784 -11.520 -18.204 1.00 25.49 N +ATOM 842 CA VAL A 115 -15.619 -11.746 -19.383 1.00 25.49 C +ATOM 843 C VAL A 115 -14.984 -12.885 -20.172 1.00 25.49 C +ATOM 844 O VAL A 115 -14.297 -12.653 -21.164 1.00 25.49 O +ATOM 845 CB VAL A 115 -15.691 -10.494 -20.281 1.00 35.03 C +ATOM 846 CG1 VAL A 115 -16.628 -10.749 -21.459 1.00 35.03 C +ATOM 847 CG2 VAL A 115 -16.176 -9.309 -19.478 1.00 35.03 C +ATOM 848 N PRO A 116 -15.205 -14.136 -19.732 1.00 32.99 N +ATOM 849 CA PRO A 116 -14.648 -15.324 -20.386 1.00 32.99 C +ATOM 850 C PRO A 116 -15.170 -15.641 -21.785 1.00 32.99 C +ATOM 851 O PRO A 116 -16.340 -15.418 -22.097 1.00 32.99 O +ATOM 852 CB PRO A 116 -14.953 -16.439 -19.387 1.00 31.46 C +ATOM 853 CG PRO A 116 -16.254 -15.993 -18.786 1.00 31.46 C +ATOM 854 CD PRO A 116 -16.020 -14.516 -18.561 1.00 31.46 C +ATOM 855 N PHE A 117 -14.271 -16.160 -22.617 1.00 38.32 N +ATOM 856 CA PHE A 117 -14.584 -16.553 -23.986 1.00 38.32 C +ATOM 857 C PHE A 117 -14.004 -17.944 -24.229 1.00 38.32 C +ATOM 858 O PHE A 117 -12.885 -18.250 -23.803 1.00 38.32 O +ATOM 859 CB PHE A 117 -13.971 -15.577 -24.992 1.00 31.77 C +ATOM 860 CG PHE A 117 -14.614 -14.221 -25.000 1.00 31.77 C +ATOM 861 CD1 PHE A 117 -15.701 -13.957 -25.828 1.00 31.77 C +ATOM 862 CD2 PHE A 117 -14.130 -13.205 -24.180 1.00 31.77 C +ATOM 863 CE1 PHE A 117 -16.297 -12.697 -25.843 1.00 31.77 C +ATOM 864 CE2 PHE A 117 -14.715 -11.947 -24.184 1.00 31.77 C +ATOM 865 CZ PHE A 117 -15.802 -11.689 -25.017 1.00 31.77 C +ATOM 866 N THR A 118 -14.777 -18.780 -24.913 1.00 37.12 N +ATOM 867 CA THR A 118 -14.360 -20.138 -25.236 1.00 37.12 C +ATOM 868 C THR A 118 -14.962 -20.506 -26.582 1.00 37.12 C +ATOM 869 O THR A 118 -16.135 -20.248 -26.830 1.00 37.12 O +ATOM 870 CB THR A 118 -14.873 -21.146 -24.195 1.00 91.76 C +ATOM 871 OG1 THR A 118 -14.438 -20.750 -22.889 1.00 97.97 O +ATOM 872 CG2 THR A 118 -14.344 -22.537 -24.503 1.00 97.97 C +ATOM 873 N GLU A 119 -14.160 -21.097 -27.457 1.00 38.30 N +ATOM 874 CA GLU A 119 -14.666 -21.496 -28.759 1.00 38.30 C +ATOM 875 C GLU A 119 -14.824 -23.001 -28.745 1.00 38.30 C +ATOM 876 O GLU A 119 -15.132 -23.615 -29.755 1.00 38.30 O +ATOM 877 CB GLU A 119 -13.702 -21.066 -29.862 1.00103.09 C +ATOM 878 CG GLU A 119 -13.412 -19.578 -29.847 1.00 66.15 C +ATOM 879 CD GLU A 119 -12.655 -19.114 -31.073 1.00 66.15 C +ATOM 880 OE1 GLU A 119 -11.644 -19.758 -31.430 1.00 66.15 O +ATOM 881 OE2 GLU A 119 -13.069 -18.098 -31.674 1.00 66.15 O +ATOM 882 N HIS A 120 -14.614 -23.588 -27.574 1.00 30.40 N +ATOM 883 CA HIS A 120 -14.731 -25.027 -27.404 1.00 30.40 C +ATOM 884 C HIS A 120 -15.742 -25.356 -26.312 1.00 30.40 C +ATOM 885 O HIS A 120 -15.378 -25.796 -25.220 1.00 30.40 O +ATOM 886 CB HIS A 120 -13.367 -25.621 -27.051 1.00 94.64 C +ATOM 887 CG HIS A 120 -12.344 -25.454 -28.130 1.00 61.89 C +ATOM 888 ND1 HIS A 120 -12.128 -24.251 -28.769 1.00 61.89 N +ATOM 889 CD2 HIS A 120 -11.477 -26.334 -28.682 1.00 61.89 C +ATOM 890 CE1 HIS A 120 -11.172 -24.399 -29.668 1.00 61.89 C +ATOM 891 NE2 HIS A 120 -10.760 -25.653 -29.636 1.00 61.89 N +ATOM 892 N PRO A 121 -17.034 -25.139 -26.595 1.00 40.82 N +ATOM 893 CA PRO A 121 -18.085 -25.426 -25.616 1.00 40.82 C +ATOM 894 C PRO A 121 -18.064 -26.899 -25.206 1.00 40.82 C +ATOM 895 O PRO A 121 -18.497 -27.259 -24.110 1.00 40.82 O +ATOM 896 CB PRO A 121 -19.359 -25.054 -26.365 1.00 46.78 C +ATOM 897 CG PRO A 121 -18.906 -23.959 -27.276 1.00 42.28 C +ATOM 898 CD PRO A 121 -17.598 -24.499 -27.795 1.00 42.28 C +ATOM 899 N GLU A 122 -17.548 -27.739 -26.098 1.00 59.15 N +ATOM 900 CA GLU A 122 -17.467 -29.177 -25.865 1.00 59.15 C +ATOM 901 C GLU A 122 -16.688 -29.551 -24.606 1.00 59.15 C +ATOM 902 O GLU A 122 -16.938 -30.594 -24.005 1.00 59.15 O +ATOM 903 CB GLU A 122 -16.841 -29.858 -27.074 1.00164.39 C +ATOM 904 N LYS A 123 -15.745 -28.703 -24.206 1.00 42.99 N +ATOM 905 CA LYS A 123 -14.935 -28.985 -23.025 1.00 42.99 C +ATOM 906 C LYS A 123 -15.579 -28.521 -21.720 1.00 42.99 C +ATOM 907 O LYS A 123 -16.252 -27.488 -21.671 1.00 42.99 O +ATOM 908 CB LYS A 123 -13.549 -28.358 -23.184 1.00 79.63 C +ATOM 909 CG LYS A 123 -12.804 -28.873 -24.404 1.00 54.13 C +ATOM 910 CD LYS A 123 -11.349 -28.444 -24.405 1.00 54.13 C +ATOM 911 CE LYS A 123 -10.603 -29.094 -25.558 1.00 54.13 C +ATOM 912 NZ LYS A 123 -9.145 -28.799 -25.536 1.00 54.13 N +ATOM 913 N GLU A 124 -15.370 -29.304 -20.665 1.00 61.04 N +ATOM 914 CA GLU A 124 -15.929 -28.998 -19.353 1.00 61.04 C +ATOM 915 C GLU A 124 -15.500 -27.617 -18.865 1.00 61.04 C +ATOM 916 O GLU A 124 -14.307 -27.320 -18.779 1.00 61.04 O +ATOM 917 CB GLU A 124 -15.505 -30.064 -18.347 1.00 92.83 C +ATOM 918 N LYS A 125 -16.484 -26.774 -18.558 1.00 43.65 N +ATOM 919 CA LYS A 125 -16.222 -25.427 -18.066 1.00 43.65 C +ATOM 920 C LYS A 125 -15.504 -25.532 -16.727 1.00 43.65 C +ATOM 921 O LYS A 125 -16.105 -25.876 -15.712 1.00 43.65 O +ATOM 922 CB LYS A 125 -17.530 -24.662 -17.903 1.00 38.56 C +ATOM 923 N LYS A 126 -14.208 -25.247 -16.741 1.00 32.41 N +ATOM 924 CA LYS A 126 -13.387 -25.307 -15.541 1.00 32.41 C +ATOM 925 C LYS A 126 -12.644 -23.985 -15.385 1.00 32.41 C +ATOM 926 O LYS A 126 -12.445 -23.259 -16.360 1.00 32.41 O +ATOM 927 CB LYS A 126 -12.392 -26.458 -15.646 1.00 39.08 C +ATOM 928 N MET A 127 -12.233 -23.673 -14.161 1.00 31.90 N +ATOM 929 CA MET A 127 -11.523 -22.428 -13.915 1.00 31.90 C +ATOM 930 C MET A 127 -10.568 -22.573 -12.749 1.00 31.90 C +ATOM 931 O MET A 127 -10.869 -23.253 -11.768 1.00 31.90 O +ATOM 932 CB MET A 127 -12.520 -21.303 -13.631 1.00 35.43 C +ATOM 933 CG MET A 127 -11.898 -19.918 -13.544 1.00 35.43 C +ATOM 934 SD MET A 127 -13.133 -18.625 -13.325 1.00 35.43 S +ATOM 935 CE MET A 127 -13.869 -18.576 -14.958 1.00 35.43 C +ATOM 936 N ASN A 128 -9.400 -21.953 -12.872 1.00 22.28 N +ATOM 937 CA ASN A 128 -8.418 -21.995 -11.801 1.00 22.28 C +ATOM 938 C ASN A 128 -9.063 -21.324 -10.588 1.00 22.28 C +ATOM 939 O ASN A 128 -9.756 -20.315 -10.733 1.00 22.28 O +ATOM 940 CB ASN A 128 -7.164 -21.220 -12.193 1.00 27.94 C +ATOM 941 CG ASN A 128 -6.045 -21.404 -11.198 1.00 27.94 C +ATOM 942 OD1 ASN A 128 -5.143 -22.221 -11.403 1.00 27.94 O +ATOM 943 ND2 ASN A 128 -6.106 -20.663 -10.097 1.00 27.94 N +ATOM 944 N LEU A 129 -8.830 -21.883 -9.406 1.00 23.70 N +ATOM 945 CA LEU A 129 -9.393 -21.346 -8.168 1.00 23.70 C +ATOM 946 C LEU A 129 -9.107 -19.856 -7.984 1.00 23.70 C +ATOM 947 O LEU A 129 -10.008 -19.075 -7.659 1.00 23.70 O +ATOM 948 CB LEU A 129 -8.837 -22.108 -6.962 1.00 27.60 C +ATOM 949 CG LEU A 129 -9.210 -21.549 -5.581 1.00 27.60 C +ATOM 950 CD1 LEU A 129 -10.688 -21.780 -5.303 1.00 27.60 C +ATOM 951 CD2 LEU A 129 -8.366 -22.206 -4.518 1.00 27.60 C +ATOM 952 N MET A 130 -7.851 -19.469 -8.192 1.00 24.36 N +ATOM 953 CA MET A 130 -7.452 -18.077 -8.022 1.00 24.36 C +ATOM 954 C MET A 130 -8.276 -17.122 -8.864 1.00 24.36 C +ATOM 955 O MET A 130 -8.626 -16.033 -8.411 1.00 24.36 O +ATOM 956 CB MET A 130 -5.967 -17.899 -8.349 1.00 29.60 C +ATOM 957 CG MET A 130 -5.066 -18.781 -7.522 1.00 29.60 C +ATOM 958 SD MET A 130 -5.550 -18.843 -5.775 1.00 29.60 S +ATOM 959 CE MET A 130 -4.775 -17.350 -5.155 1.00 29.60 C +ATOM 960 N ILE A 131 -8.588 -17.525 -10.091 1.00 26.67 N +ATOM 961 CA ILE A 131 -9.377 -16.677 -10.976 1.00 26.67 C +ATOM 962 C ILE A 131 -10.837 -16.711 -10.541 1.00 26.67 C +ATOM 963 O ILE A 131 -11.524 -15.684 -10.533 1.00 26.67 O +ATOM 964 CB ILE A 131 -9.271 -17.146 -12.451 1.00 39.35 C +ATOM 965 CG1 ILE A 131 -7.806 -17.140 -12.899 1.00 39.35 C +ATOM 966 CG2 ILE A 131 -10.084 -16.235 -13.350 1.00 39.35 C +ATOM 967 CD1 ILE A 131 -7.138 -15.777 -12.820 1.00 39.35 C +ATOM 968 N ALA A 132 -11.297 -17.901 -10.169 1.00 33.37 N +ATOM 969 CA ALA A 132 -12.672 -18.094 -9.735 1.00 33.37 C +ATOM 970 C ALA A 132 -12.991 -17.312 -8.461 1.00 33.37 C +ATOM 971 O ALA A 132 -14.053 -16.717 -8.354 1.00 33.37 O +ATOM 972 CB ALA A 132 -12.944 -19.584 -9.519 1.00 19.02 C +ATOM 973 N GLN A 133 -12.070 -17.309 -7.503 1.00 24.60 N +ATOM 974 CA GLN A 133 -12.292 -16.600 -6.243 1.00 24.60 C +ATOM 975 C GLN A 133 -11.800 -15.148 -6.286 1.00 24.60 C +ATOM 976 O GLN A 133 -12.282 -14.303 -5.533 1.00 24.60 O +ATOM 977 CB GLN A 133 -11.602 -17.348 -5.101 1.00 37.81 C +ATOM 978 CG GLN A 133 -12.463 -17.559 -3.867 1.00 37.81 C +ATOM 979 CD GLN A 133 -13.777 -18.270 -4.171 1.00 37.81 C +ATOM 980 OE1 GLN A 133 -13.886 -19.024 -5.140 1.00 37.81 O +ATOM 981 NE2 GLN A 133 -14.774 -18.043 -3.331 1.00 37.81 N +ATOM 982 N GLY A 134 -10.837 -14.864 -7.162 1.00 26.01 N +ATOM 983 CA GLY A 134 -10.312 -13.513 -7.266 1.00 26.01 C +ATOM 984 C GLY A 134 -11.275 -12.562 -7.952 1.00 26.01 C +ATOM 985 O GLY A 134 -11.505 -11.450 -7.490 1.00 26.01 O +ATOM 986 N VAL A 135 -11.841 -12.999 -9.068 1.00 18.85 N +ATOM 987 CA VAL A 135 -12.786 -12.179 -9.812 1.00 18.85 C +ATOM 988 C VAL A 135 -14.005 -11.872 -8.937 1.00 18.85 C +ATOM 989 O VAL A 135 -14.466 -12.736 -8.199 1.00 18.85 O +ATOM 990 CB VAL A 135 -13.248 -12.917 -11.082 1.00 32.88 C +ATOM 991 CG1 VAL A 135 -14.379 -12.169 -11.739 1.00 32.88 C +ATOM 992 CG2 VAL A 135 -12.078 -13.059 -12.042 1.00 32.88 C +ATOM 993 N THR A 136 -14.523 -10.650 -9.029 1.00 38.44 N +ATOM 994 CA THR A 136 -15.680 -10.257 -8.230 1.00 38.44 C +ATOM 995 C THR A 136 -17.000 -10.317 -9.007 1.00 38.44 C +ATOM 996 O THR A 136 -18.071 -10.458 -8.414 1.00 38.44 O +ATOM 997 CB THR A 136 -15.503 -8.831 -7.653 1.00 20.27 C +ATOM 998 OG1 THR A 136 -15.317 -7.896 -8.720 1.00 20.27 O +ATOM 999 CG2 THR A 136 -14.302 -8.776 -6.724 1.00 20.27 C +ATOM 1000 N THR A 137 -16.918 -10.205 -10.330 1.00 27.51 N +ATOM 1001 CA THR A 137 -18.098 -10.255 -11.184 1.00 27.51 C +ATOM 1002 C THR A 137 -17.793 -10.973 -12.493 1.00 27.51 C +ATOM 1003 O THR A 137 -16.776 -10.702 -13.137 1.00 27.51 O +ATOM 1004 CB THR A 137 -18.602 -8.843 -11.535 1.00 28.53 C +ATOM 1005 OG1 THR A 137 -19.130 -8.213 -10.362 1.00 28.53 O +ATOM 1006 CG2 THR A 137 -19.679 -8.915 -12.612 1.00 28.53 C +ATOM 1007 N ILE A 138 -18.667 -11.893 -12.890 1.00 29.29 N +ATOM 1008 CA ILE A 138 -18.462 -12.600 -14.143 1.00 29.29 C +ATOM 1009 C ILE A 138 -19.605 -12.322 -15.112 1.00 29.29 C +ATOM 1010 O ILE A 138 -20.777 -12.306 -14.730 1.00 29.29 O +ATOM 1011 CB ILE A 138 -18.316 -14.131 -13.929 1.00 26.06 C +ATOM 1012 CG1 ILE A 138 -17.978 -14.806 -15.266 1.00 26.06 C +ATOM 1013 CG2 ILE A 138 -19.594 -14.709 -13.328 1.00 26.06 C +ATOM 1014 CD1 ILE A 138 -17.704 -16.297 -15.157 1.00 26.06 C +ATOM 1015 N ILE A 139 -19.237 -12.077 -16.365 1.00 28.21 N +ATOM 1016 CA ILE A 139 -20.184 -11.800 -17.437 1.00 28.21 C +ATOM 1017 C ILE A 139 -19.742 -12.642 -18.632 1.00 28.21 C +ATOM 1018 O ILE A 139 -18.792 -12.283 -19.333 1.00 28.21 O +ATOM 1019 CB ILE A 139 -20.147 -10.322 -17.844 1.00 27.88 C +ATOM 1020 CG1 ILE A 139 -20.594 -9.444 -16.673 1.00 27.88 C +ATOM 1021 CG2 ILE A 139 -21.012 -10.106 -19.073 1.00 27.88 C +ATOM 1022 CD1 ILE A 139 -20.505 -7.959 -16.959 1.00 27.88 C +ATOM 1023 N ASP A 140 -20.420 -13.763 -18.855 1.00 34.56 N +ATOM 1024 CA ASP A 140 -20.062 -14.658 -19.949 1.00 34.56 C +ATOM 1025 C ASP A 140 -19.895 -13.923 -21.272 1.00 34.56 C +ATOM 1026 O ASP A 140 -20.819 -13.278 -21.757 1.00 34.56 O +ATOM 1027 CB ASP A 140 -21.104 -15.766 -20.090 1.00 40.11 C +ATOM 1028 CG ASP A 140 -20.648 -16.870 -21.019 1.00 40.11 C +ATOM 1029 OD1 ASP A 140 -20.949 -16.800 -22.226 1.00 40.11 O +ATOM 1030 OD2 ASP A 140 -19.969 -17.803 -20.540 1.00 40.11 O +ATOM 1031 N GLY A 141 -18.701 -14.018 -21.845 1.00 29.72 N +ATOM 1032 CA GLY A 141 -18.432 -13.343 -23.104 1.00 29.72 C +ATOM 1033 C GLY A 141 -19.121 -13.981 -24.299 1.00 29.72 C +ATOM 1034 O GLY A 141 -19.365 -13.320 -25.307 1.00 29.72 O +ATOM 1035 N ASN A 142 -19.441 -15.264 -24.187 1.00 40.44 N +ATOM 1036 CA ASN A 142 -20.098 -15.974 -25.276 1.00 40.44 C +ATOM 1037 C ASN A 142 -21.620 -15.846 -25.255 1.00 40.44 C +ATOM 1038 O ASN A 142 -22.272 -15.976 -26.294 1.00 40.44 O +ATOM 1039 CB ASN A 142 -19.708 -17.456 -25.243 1.00 53.61 C +ATOM 1040 CG ASN A 142 -18.256 -17.681 -25.619 1.00 53.61 C +ATOM 1041 OD1 ASN A 142 -17.834 -17.329 -26.715 1.00 32.37 O +ATOM 1042 ND2 ASN A 142 -17.485 -18.268 -24.711 1.00 32.37 N +ATOM 1043 N THR A 143 -22.184 -15.569 -24.083 1.00 57.64 N +ATOM 1044 CA THR A 143 -23.632 -15.466 -23.954 1.00 57.64 C +ATOM 1045 C THR A 143 -24.148 -14.171 -23.335 1.00 57.64 C +ATOM 1046 O THR A 143 -25.344 -13.894 -23.398 1.00 57.64 O +ATOM 1047 CB THR A 143 -24.149 -16.656 -23.152 1.00 45.07 C +ATOM 1048 N GLU A 144 -23.258 -13.378 -22.745 1.00 43.91 N +ATOM 1049 CA GLU A 144 -23.673 -12.133 -22.098 1.00 43.91 C +ATOM 1050 C GLU A 144 -22.794 -10.944 -22.446 1.00 43.91 C +ATOM 1051 O GLU A 144 -22.872 -9.904 -21.793 1.00 43.91 O +ATOM 1052 CB GLU A 144 -23.664 -12.307 -20.581 1.00160.31 C +ATOM 1053 CG GLU A 144 -24.474 -13.477 -20.079 1.00 53.51 C +ATOM 1054 CD GLU A 144 -24.321 -13.680 -18.585 1.00 53.51 C +ATOM 1055 OE1 GLU A 144 -23.179 -13.902 -18.127 1.00 53.51 O +ATOM 1056 OE2 GLU A 144 -25.341 -13.616 -17.869 1.00 53.51 O +ATOM 1057 N PHE A 145 -21.966 -11.094 -23.473 1.00 31.56 N +ATOM 1058 CA PHE A 145 -21.056 -10.034 -23.882 1.00 31.56 C +ATOM 1059 C PHE A 145 -21.712 -8.653 -23.875 1.00 31.56 C +ATOM 1060 O PHE A 145 -21.113 -7.675 -23.426 1.00 31.56 O +ATOM 1061 CB PHE A 145 -20.497 -10.336 -25.278 1.00 76.84 C +ATOM 1062 CG PHE A 145 -19.207 -9.617 -25.595 1.00 45.31 C +ATOM 1063 CD1 PHE A 145 -18.687 -9.642 -26.886 1.00 45.31 C +ATOM 1064 CD2 PHE A 145 -18.504 -8.932 -24.606 1.00 45.31 C +ATOM 1065 CE1 PHE A 145 -17.491 -8.997 -27.190 1.00 45.31 C +ATOM 1066 CE2 PHE A 145 -17.305 -8.284 -24.900 1.00 45.31 C +ATOM 1067 CZ PHE A 145 -16.797 -8.316 -26.196 1.00 45.31 C +ATOM 1068 N GLU A 146 -22.947 -8.583 -24.360 1.00 31.23 N +ATOM 1069 CA GLU A 146 -23.678 -7.322 -24.448 1.00 31.23 C +ATOM 1070 C GLU A 146 -23.967 -6.628 -23.114 1.00 31.23 C +ATOM 1071 O GLU A 146 -24.233 -5.425 -23.087 1.00 31.23 O +ATOM 1072 CB GLU A 146 -24.984 -7.540 -25.207 1.00151.11 C +ATOM 1073 N LYS A 147 -23.917 -7.368 -22.013 1.00 35.53 N +ATOM 1074 CA LYS A 147 -24.191 -6.773 -20.706 1.00 35.53 C +ATOM 1075 C LYS A 147 -23.192 -5.671 -20.340 1.00 35.53 C +ATOM 1076 O LYS A 147 -23.440 -4.878 -19.429 1.00 35.53 O +ATOM 1077 CB LYS A 147 -24.199 -7.854 -19.628 1.00 29.33 C +ATOM 1078 N LEU A 148 -22.071 -5.614 -21.058 1.00 32.41 N +ATOM 1079 CA LEU A 148 -21.048 -4.609 -20.788 1.00 32.41 C +ATOM 1080 C LEU A 148 -21.520 -3.201 -21.099 1.00 32.41 C +ATOM 1081 O LEU A 148 -20.999 -2.225 -20.559 1.00 32.41 O +ATOM 1082 CB LEU A 148 -19.780 -4.894 -21.600 1.00 36.66 C +ATOM 1083 CG LEU A 148 -18.900 -6.061 -21.158 1.00 36.66 C +ATOM 1084 CD1 LEU A 148 -17.652 -6.109 -22.035 1.00 36.66 C +ATOM 1085 CD2 LEU A 148 -18.511 -5.888 -19.698 1.00 36.66 C +ATOM 1086 N ALA A 149 -22.504 -3.088 -21.982 1.00 29.59 N +ATOM 1087 CA ALA A 149 -23.005 -1.775 -22.343 1.00 29.59 C +ATOM 1088 C ALA A 149 -23.995 -1.249 -21.304 1.00 29.59 C +ATOM 1089 O ALA A 149 -24.281 -0.053 -21.265 1.00 29.59 O +ATOM 1090 CB ALA A 149 -23.662 -1.833 -23.719 1.00 40.17 C +ATOM 1091 N ASP A 150 -24.481 -2.138 -20.441 1.00 31.37 N +ATOM 1092 CA ASP A 150 -25.468 -1.765 -19.428 1.00 31.37 C +ATOM 1093 C ASP A 150 -24.989 -1.895 -17.982 1.00 31.37 C +ATOM 1094 O ASP A 150 -25.554 -1.277 -17.083 1.00 31.37 O +ATOM 1095 CB ASP A 150 -26.725 -2.615 -19.613 1.00 80.73 C +ATOM 1096 CG ASP A 150 -27.154 -2.709 -21.063 1.00 80.73 C +ATOM 1097 OD1 ASP A 150 -27.517 -1.667 -21.647 1.00 80.73 O +ATOM 1098 OD2 ASP A 150 -27.123 -3.826 -21.621 1.00 80.73 O +ATOM 1099 N TYR A 151 -23.962 -2.706 -17.759 1.00 28.97 N +ATOM 1100 CA TYR A 151 -23.430 -2.914 -16.413 1.00 28.97 C +ATOM 1101 C TYR A 151 -23.153 -1.581 -15.728 1.00 28.97 C +ATOM 1102 O TYR A 151 -22.673 -0.636 -16.358 1.00 28.97 O +ATOM 1103 CB TYR A 151 -22.136 -3.726 -16.480 1.00 28.37 C +ATOM 1104 CG TYR A 151 -21.598 -4.160 -15.135 1.00 28.37 C +ATOM 1105 CD1 TYR A 151 -22.195 -5.200 -14.433 1.00 28.37 C +ATOM 1106 CD2 TYR A 151 -20.482 -3.540 -14.574 1.00 28.37 C +ATOM 1107 CE1 TYR A 151 -21.700 -5.619 -13.208 1.00 28.37 C +ATOM 1108 CE2 TYR A 151 -19.975 -3.952 -13.344 1.00 28.37 C +ATOM 1109 CZ TYR A 151 -20.590 -4.995 -12.667 1.00 28.37 C +ATOM 1110 OH TYR A 151 -20.091 -5.434 -11.461 1.00 28.37 O +ATOM 1111 N ASN A 152 -23.465 -1.505 -14.437 1.00 32.51 N +ATOM 1112 CA ASN A 152 -23.228 -0.281 -13.678 1.00 32.51 C +ATOM 1113 C ASN A 152 -21.826 -0.294 -13.077 1.00 32.51 C +ATOM 1114 O ASN A 152 -21.602 -0.834 -11.991 1.00 32.51 O +ATOM 1115 CB ASN A 152 -24.267 -0.122 -12.564 1.00 40.79 C +ATOM 1116 CG ASN A 152 -24.009 1.100 -11.703 1.00 40.79 C +ATOM 1117 OD1 ASN A 152 -23.516 2.122 -12.184 1.00 40.79 O +ATOM 1118 ND2 ASN A 152 -24.356 1.006 -10.425 1.00 40.79 N +ATOM 1119 N PHE A 153 -20.888 0.313 -13.793 1.00 27.21 N +ATOM 1120 CA PHE A 153 -19.504 0.370 -13.342 1.00 27.21 C +ATOM 1121 C PHE A 153 -19.261 1.375 -12.214 1.00 27.21 C +ATOM 1122 O PHE A 153 -18.159 1.463 -11.681 1.00 27.21 O +ATOM 1123 CB PHE A 153 -18.589 0.657 -14.535 1.00 30.74 C +ATOM 1124 CG PHE A 153 -18.384 -0.536 -15.430 1.00 30.74 C +ATOM 1125 CD1 PHE A 153 -17.644 -1.633 -14.988 1.00 30.74 C +ATOM 1126 CD2 PHE A 153 -18.939 -0.574 -16.708 1.00 30.74 C +ATOM 1127 CE1 PHE A 153 -17.460 -2.749 -15.805 1.00 30.74 C +ATOM 1128 CE2 PHE A 153 -18.759 -1.687 -17.530 1.00 30.74 C +ATOM 1129 CZ PHE A 153 -18.018 -2.773 -17.076 1.00 30.74 C +ATOM 1130 N ASN A 154 -20.290 2.125 -11.840 1.00 35.71 N +ATOM 1131 CA ASN A 154 -20.144 3.078 -10.749 1.00 35.71 C +ATOM 1132 C ASN A 154 -20.084 2.321 -9.426 1.00 35.71 C +ATOM 1133 O ASN A 154 -19.476 2.787 -8.461 1.00 35.71 O +ATOM 1134 CB ASN A 154 -21.325 4.049 -10.710 1.00 32.32 C +ATOM 1135 CG ASN A 154 -21.372 4.958 -11.916 1.00 32.32 C +ATOM 1136 OD1 ASN A 154 -20.509 5.816 -12.100 1.00 32.32 O +ATOM 1137 ND2 ASN A 154 -22.386 4.771 -12.751 1.00 32.32 N +ATOM 1138 N GLU A 155 -20.709 1.148 -9.383 1.00 28.05 N +ATOM 1139 CA GLU A 155 -20.734 0.359 -8.158 1.00 28.05 C +ATOM 1140 C GLU A 155 -20.276 -1.083 -8.347 1.00 28.05 C +ATOM 1141 O GLU A 155 -20.098 -1.818 -7.377 1.00 28.05 O +ATOM 1142 CB GLU A 155 -22.134 0.388 -7.564 1.00 29.53 C +ATOM 1143 N CYS A 156 -20.088 -1.483 -9.597 1.00 24.66 N +ATOM 1144 CA CYS A 156 -19.641 -2.834 -9.920 1.00 24.66 C +ATOM 1145 C CYS A 156 -20.240 -3.925 -9.038 1.00 24.66 C +ATOM 1146 O CYS A 156 -19.535 -4.566 -8.259 1.00 24.66 O +ATOM 1147 CB CYS A 156 -18.117 -2.907 -9.850 1.00 28.74 C +ATOM 1148 SG CYS A 156 -17.314 -1.768 -10.983 1.00 28.74 S +ATOM 1149 N PRO A 157 -21.557 -4.154 -9.158 1.00 32.25 N +ATOM 1150 CA PRO A 157 -22.269 -5.172 -8.381 1.00 32.25 C +ATOM 1151 C PRO A 157 -21.595 -6.545 -8.482 1.00 32.25 C +ATOM 1152 O PRO A 157 -21.258 -6.999 -9.575 1.00 32.25 O +ATOM 1153 CB PRO A 157 -23.653 -5.173 -9.021 1.00 35.41 C +ATOM 1154 CG PRO A 157 -23.818 -3.755 -9.450 1.00 35.41 C +ATOM 1155 CD PRO A 157 -22.481 -3.429 -10.047 1.00 35.41 C +ATOM 1156 N SER A 158 -21.415 -7.208 -7.344 1.00 22.14 N +ATOM 1157 CA SER A 158 -20.784 -8.522 -7.315 1.00 22.14 C +ATOM 1158 C SER A 158 -21.612 -9.627 -7.978 1.00 22.14 C +ATOM 1159 O SER A 158 -22.845 -9.579 -8.008 1.00 22.14 O +ATOM 1160 CB SER A 158 -20.489 -8.937 -5.869 1.00 46.12 C +ATOM 1161 OG SER A 158 -19.615 -8.025 -5.230 1.00 46.12 O +ATOM 1162 N ASN A 159 -20.915 -10.622 -8.514 1.00 32.03 N +ATOM 1163 CA ASN A 159 -21.553 -11.774 -9.139 1.00 32.03 C +ATOM 1164 C ASN A 159 -20.522 -12.884 -9.151 1.00 32.03 C +ATOM 1165 O ASN A 159 -19.851 -13.123 -10.155 1.00 32.03 O +ATOM 1166 CB ASN A 159 -22.019 -11.466 -10.562 1.00 34.50 C +ATOM 1167 CG ASN A 159 -22.942 -12.543 -11.105 1.00 34.50 C +ATOM 1168 OD1 ASN A 159 -23.810 -13.038 -10.389 1.00 34.50 O +ATOM 1169 ND2 ASN A 159 -22.762 -12.908 -12.368 1.00 34.50 N +ATOM 1170 N PRO A 160 -20.381 -13.574 -8.014 1.00 29.22 N +ATOM 1171 CA PRO A 160 -19.433 -14.673 -7.834 1.00 29.22 C +ATOM 1172 C PRO A 160 -19.456 -15.692 -8.967 1.00 29.22 C +ATOM 1173 O PRO A 160 -20.492 -15.909 -9.604 1.00 29.22 O +ATOM 1174 CB PRO A 160 -19.865 -15.283 -6.504 1.00 30.38 C +ATOM 1175 CG PRO A 160 -20.412 -14.107 -5.759 1.00 30.38 C +ATOM 1176 CD PRO A 160 -21.233 -13.421 -6.822 1.00 30.38 C +ATOM 1177 N VAL A 161 -18.302 -16.305 -9.212 1.00 34.12 N +ATOM 1178 CA VAL A 161 -18.176 -17.314 -10.248 1.00 34.12 C +ATOM 1179 C VAL A 161 -18.780 -18.615 -9.745 1.00 34.12 C +ATOM 1180 O VAL A 161 -18.441 -19.089 -8.659 1.00 34.12 O +ATOM 1181 CB VAL A 161 -16.703 -17.581 -10.608 1.00 33.66 C +ATOM 1182 CG1 VAL A 161 -16.619 -18.746 -11.581 1.00 33.66 C +ATOM 1183 CG2 VAL A 161 -16.078 -16.335 -11.217 1.00 33.66 C +ATOM 1184 N ARG A 162 -19.672 -19.188 -10.545 1.00 37.37 N +ATOM 1185 CA ARG A 162 -20.334 -20.440 -10.203 1.00 37.37 C +ATOM 1186 C ARG A 162 -20.523 -21.286 -11.461 1.00 37.37 C +ATOM 1187 O ARG A 162 -20.463 -20.771 -12.581 1.00 37.37 O +ATOM 1188 CB ARG A 162 -21.694 -20.148 -9.562 1.00 58.40 C +ATOM 1189 CG ARG A 162 -21.614 -19.634 -8.132 1.00 58.40 C +ATOM 1190 CD ARG A 162 -22.876 -18.881 -7.747 1.00 58.40 C +ATOM 1191 NE ARG A 162 -22.911 -17.563 -8.375 1.00 58.40 N +ATOM 1192 CZ ARG A 162 -23.934 -16.717 -8.301 1.00 58.40 C +ATOM 1193 NH1 ARG A 162 -25.029 -17.044 -7.625 1.00 58.40 N +ATOM 1194 NH2 ARG A 162 -23.855 -15.533 -8.899 1.00 58.40 N +ATOM 1195 N GLY A 163 -20.749 -22.583 -11.275 1.00 51.50 N +ATOM 1196 CA GLY A 163 -20.949 -23.462 -12.412 1.00 51.50 C +ATOM 1197 C GLY A 163 -19.657 -23.837 -13.111 1.00 51.50 C +ATOM 1198 O GLY A 163 -19.676 -24.442 -14.183 1.00 51.50 O +ATOM 1199 N TYR A 164 -18.531 -23.475 -12.506 1.00 31.04 N +ATOM 1200 CA TYR A 164 -17.223 -23.785 -13.068 1.00 31.04 C +ATOM 1201 C TYR A 164 -16.513 -24.770 -12.165 1.00 31.04 C +ATOM 1202 O TYR A 164 -16.366 -24.526 -10.969 1.00 31.04 O +ATOM 1203 CB TYR A 164 -16.371 -22.519 -13.191 1.00 33.29 C +ATOM 1204 CG TYR A 164 -16.635 -21.690 -14.423 1.00 33.29 C +ATOM 1205 CD1 TYR A 164 -15.947 -21.932 -15.614 1.00 33.29 C +ATOM 1206 CD2 TYR A 164 -17.563 -20.651 -14.396 1.00 33.29 C +ATOM 1207 CE1 TYR A 164 -16.178 -21.154 -16.749 1.00 33.29 C +ATOM 1208 CE2 TYR A 164 -17.805 -19.869 -15.518 1.00 33.29 C +ATOM 1209 CZ TYR A 164 -17.110 -20.121 -16.692 1.00 33.29 C +ATOM 1210 OH TYR A 164 -17.351 -19.328 -17.796 1.00 33.29 O +ATOM 1211 N GLY A 165 -16.085 -25.891 -12.732 1.00 34.29 N +ATOM 1212 CA GLY A 165 -15.369 -26.865 -11.940 1.00 34.29 C +ATOM 1213 C GLY A 165 -14.049 -26.229 -11.560 1.00 34.29 C +ATOM 1214 O GLY A 165 -13.416 -25.580 -12.396 1.00 34.29 O +ATOM 1215 N ILE A 166 -13.639 -26.397 -10.306 1.00 58.28 N +ATOM 1216 CA ILE A 166 -12.387 -25.828 -9.824 1.00 58.28 C +ATOM 1217 C ILE A 166 -11.308 -26.905 -9.792 1.00 58.28 C +ATOM 1218 O ILE A 166 -11.448 -27.910 -9.097 1.00 58.28 O +ATOM 1219 CB ILE A 166 -12.552 -25.249 -8.403 1.00 47.03 C +ATOM 1220 CG1 ILE A 166 -13.756 -24.306 -8.360 1.00 47.03 C +ATOM 1221 CG2 ILE A 166 -11.291 -24.511 -7.989 1.00 47.03 C +ATOM 1222 CD1 ILE A 166 -13.682 -23.150 -9.336 1.00 47.03 C +ATOM 1223 N TYR A 167 -10.231 -26.687 -10.541 1.00 66.47 N +ATOM 1224 CA TYR A 167 -9.134 -27.647 -10.608 1.00 66.47 C +ATOM 1225 C TYR A 167 -8.412 -27.807 -9.272 1.00 66.47 C +ATOM 1226 O TYR A 167 -7.175 -27.641 -9.250 1.00 66.47 O +ATOM 1227 CB TYR A 167 -8.145 -27.225 -11.689 1.00134.24 C +ATOM 1228 OXT TYR A 167 -9.086 -28.109 -8.265 1.00 74.08 O +TER 1229 TYR A 167 +ATOM 1230 N MET B 1 22.792 -7.756 5.297 1.00 22.24 N +ATOM 1231 CA MET B 1 23.945 -8.378 6.027 1.00 22.24 C +ATOM 1232 C MET B 1 23.552 -9.784 6.466 1.00 22.24 C +ATOM 1233 O MET B 1 22.426 -10.224 6.216 1.00 22.24 O +ATOM 1234 CB MET B 1 24.308 -7.545 7.260 1.00 43.51 C +ATOM 1235 CG MET B 1 24.335 -6.044 7.010 1.00 43.51 C +ATOM 1236 SD MET B 1 24.880 -5.074 8.442 1.00 43.51 S +ATOM 1237 CE MET B 1 23.960 -5.811 9.737 1.00 43.51 C +ATOM 1238 N LYS B 2 24.471 -10.492 7.117 1.00 28.19 N +ATOM 1239 CA LYS B 2 24.178 -11.843 7.582 1.00 28.19 C +ATOM 1240 C LYS B 2 23.032 -11.783 8.581 1.00 28.19 C +ATOM 1241 O LYS B 2 23.028 -10.941 9.475 1.00 28.19 O +ATOM 1242 CB LYS B 2 25.406 -12.463 8.238 1.00 30.49 C +ATOM 1243 N ALA B 3 22.065 -12.678 8.421 1.00 29.96 N +ATOM 1244 CA ALA B 3 20.914 -12.732 9.311 1.00 29.96 C +ATOM 1245 C ALA B 3 21.285 -13.481 10.587 1.00 29.96 C +ATOM 1246 O ALA B 3 22.131 -14.374 10.565 1.00 29.96 O +ATOM 1247 CB ALA B 3 19.747 -13.430 8.614 1.00 27.95 C +ATOM 1248 N VAL B 4 20.650 -13.117 11.696 1.00 32.84 N +ATOM 1249 CA VAL B 4 20.924 -13.765 12.970 1.00 32.84 C +ATOM 1250 C VAL B 4 20.181 -15.096 13.015 1.00 32.84 C +ATOM 1251 O VAL B 4 20.618 -16.050 13.654 1.00 32.84 O +ATOM 1252 CB VAL B 4 20.491 -12.866 14.150 1.00 33.89 C +ATOM 1253 CG1 VAL B 4 20.778 -13.555 15.475 1.00 33.89 C +ATOM 1254 CG2 VAL B 4 21.229 -11.537 14.070 1.00 33.89 C +ATOM 1255 N VAL B 5 19.052 -15.146 12.320 1.00 29.40 N +ATOM 1256 CA VAL B 5 18.235 -16.348 12.235 1.00 29.40 C +ATOM 1257 C VAL B 5 17.593 -16.329 10.846 1.00 29.40 C +ATOM 1258 O VAL B 5 17.490 -15.272 10.231 1.00 29.40 O +ATOM 1259 CB VAL B 5 17.169 -16.333 13.316 1.00 24.91 C +ATOM 1260 N PRO B 6 17.165 -17.497 10.334 1.00 28.68 N +ATOM 1261 CA PRO B 6 16.536 -17.578 9.009 1.00 28.68 C +ATOM 1262 C PRO B 6 15.388 -16.580 8.925 1.00 28.68 C +ATOM 1263 O PRO B 6 14.576 -16.493 9.839 1.00 28.68 O +ATOM 1264 CB PRO B 6 16.039 -19.018 8.947 1.00 43.96 C +ATOM 1265 CG PRO B 6 16.998 -19.753 9.839 1.00 43.96 C +ATOM 1266 CD PRO B 6 17.154 -18.812 11.000 1.00 43.96 C +ATOM 1267 N THR B 7 15.311 -15.846 7.821 1.00 20.74 N +ATOM 1268 CA THR B 7 14.269 -14.837 7.649 1.00 20.74 C +ATOM 1269 C THR B 7 13.359 -15.085 6.447 1.00 20.74 C +ATOM 1270 O THR B 7 12.245 -14.561 6.377 1.00 20.74 O +ATOM 1271 CB THR B 7 14.933 -13.443 7.525 1.00 40.81 C +ATOM 1272 OG1 THR B 7 15.183 -12.921 8.835 1.00 40.81 O +ATOM 1273 CG2 THR B 7 14.078 -12.493 6.742 1.00 40.81 C +ATOM 1274 N GLY B 8 13.837 -15.878 5.499 1.00 21.79 N +ATOM 1275 CA GLY B 8 13.052 -16.149 4.309 1.00 21.79 C +ATOM 1276 C GLY B 8 11.776 -16.940 4.524 1.00 21.79 C +ATOM 1277 O GLY B 8 11.799 -18.056 5.050 1.00 21.79 O +ATOM 1278 N LYS B 9 10.651 -16.347 4.140 1.00 27.42 N +ATOM 1279 CA LYS B 9 9.363 -17.018 4.235 1.00 27.42 C +ATOM 1280 C LYS B 9 8.873 -17.115 2.800 1.00 27.42 C +ATOM 1281 O LYS B 9 8.416 -16.133 2.206 1.00 27.42 O +ATOM 1282 CB LYS B 9 8.394 -16.231 5.120 1.00 27.40 C +ATOM 1283 CG LYS B 9 8.742 -16.352 6.603 1.00 27.40 C +ATOM 1284 CD LYS B 9 7.666 -15.770 7.516 1.00 27.40 C +ATOM 1285 CE LYS B 9 7.648 -14.254 7.477 1.00 27.40 C +ATOM 1286 NZ LYS B 9 6.659 -13.703 8.441 1.00 27.40 N +ATOM 1287 N ILE B 10 8.998 -18.322 2.249 1.00 22.33 N +ATOM 1288 CA ILE B 10 8.650 -18.608 0.861 1.00 22.33 C +ATOM 1289 C ILE B 10 7.226 -19.037 0.573 1.00 22.33 C +ATOM 1290 O ILE B 10 6.686 -19.922 1.235 1.00 22.33 O +ATOM 1291 CB ILE B 10 9.532 -19.748 0.288 1.00 30.02 C +ATOM 1292 CG1 ILE B 10 11.007 -19.492 0.593 1.00 30.02 C +ATOM 1293 CG2 ILE B 10 9.275 -19.907 -1.202 1.00 30.02 C +ATOM 1294 CD1 ILE B 10 11.555 -18.267 -0.016 1.00 30.02 C +ATOM 1295 N TYR B 11 6.626 -18.405 -0.426 1.00 22.48 N +ATOM 1296 CA TYR B 11 5.308 -18.811 -0.883 1.00 22.48 C +ATOM 1297 C TYR B 11 5.692 -19.562 -2.158 1.00 22.48 C +ATOM 1298 O TYR B 11 6.125 -18.946 -3.139 1.00 22.48 O +ATOM 1299 CB TYR B 11 4.422 -17.629 -1.258 1.00 27.24 C +ATOM 1300 CG TYR B 11 3.083 -18.093 -1.767 1.00 27.24 C +ATOM 1301 CD1 TYR B 11 2.130 -18.614 -0.892 1.00 27.24 C +ATOM 1302 CD2 TYR B 11 2.793 -18.087 -3.132 1.00 27.24 C +ATOM 1303 CE1 TYR B 11 0.924 -19.122 -1.360 1.00 27.24 C +ATOM 1304 CE2 TYR B 11 1.588 -18.593 -3.611 1.00 27.24 C +ATOM 1305 CZ TYR B 11 0.660 -19.108 -2.715 1.00 27.24 C +ATOM 1306 OH TYR B 11 -0.537 -19.604 -3.170 1.00 27.24 O +ATOM 1307 N LEU B 12 5.568 -20.884 -2.132 1.00 27.46 N +ATOM 1308 CA LEU B 12 5.933 -21.701 -3.283 1.00 27.46 C +ATOM 1309 C LEU B 12 4.754 -21.899 -4.221 1.00 27.46 C +ATOM 1310 O LEU B 12 3.937 -22.810 -4.040 1.00 27.46 O +ATOM 1311 CB LEU B 12 6.472 -23.056 -2.806 1.00 30.37 C +ATOM 1312 CG LEU B 12 7.044 -24.008 -3.862 1.00 30.37 C +ATOM 1313 CD1 LEU B 12 8.087 -23.287 -4.720 1.00 30.37 C +ATOM 1314 CD2 LEU B 12 7.660 -25.218 -3.158 1.00 30.37 C +ATOM 1315 N GLY B 13 4.675 -21.038 -5.229 1.00 21.10 N +ATOM 1316 CA GLY B 13 3.589 -21.109 -6.184 1.00 21.10 C +ATOM 1317 C GLY B 13 3.917 -22.043 -7.327 1.00 21.10 C +ATOM 1318 O GLY B 13 5.031 -22.026 -7.858 1.00 21.10 O +ATOM 1319 N SER B 14 2.944 -22.858 -7.716 1.00 28.31 N +ATOM 1320 CA SER B 14 3.162 -23.805 -8.796 1.00 28.31 C +ATOM 1321 C SER B 14 1.919 -24.562 -9.205 1.00 28.31 C +ATOM 1322 O SER B 14 1.033 -24.810 -8.389 1.00 28.31 O +ATOM 1323 CB SER B 14 4.218 -24.833 -8.396 1.00 35.75 C +ATOM 1324 OG SER B 14 4.183 -25.932 -9.289 1.00 35.75 O +ATOM 1325 N PRO B 15 1.837 -24.939 -10.489 1.00 36.08 N +ATOM 1326 CA PRO B 15 0.685 -25.692 -10.999 1.00 36.08 C +ATOM 1327 C PRO B 15 0.811 -27.093 -10.404 1.00 36.08 C +ATOM 1328 O PRO B 15 1.881 -27.458 -9.910 1.00 36.08 O +ATOM 1329 CB PRO B 15 0.912 -25.700 -12.512 1.00 38.15 C +ATOM 1330 CG PRO B 15 1.751 -24.470 -12.748 1.00 38.15 C +ATOM 1331 CD PRO B 15 2.712 -24.506 -11.592 1.00 38.15 C +ATOM 1332 N PHE B 16 -0.259 -27.878 -10.442 1.00 41.19 N +ATOM 1333 CA PHE B 16 -0.180 -29.224 -9.890 1.00 41.19 C +ATOM 1334 C PHE B 16 -0.958 -30.249 -10.728 1.00 41.19 C +ATOM 1335 O PHE B 16 -1.346 -29.968 -11.868 1.00 41.19 O +ATOM 1336 CB PHE B 16 -0.669 -29.209 -8.439 1.00 32.67 C +ATOM 1337 CG PHE B 16 0.138 -30.077 -7.515 1.00 32.67 C +ATOM 1338 CD1 PHE B 16 1.521 -29.956 -7.457 1.00 32.67 C +ATOM 1339 CD2 PHE B 16 -0.484 -31.008 -6.690 1.00 32.67 C +ATOM 1340 CE1 PHE B 16 2.276 -30.745 -6.596 1.00 32.67 C +ATOM 1341 CE2 PHE B 16 0.263 -31.804 -5.823 1.00 32.67 C +ATOM 1342 CZ PHE B 16 1.646 -31.671 -5.778 1.00 32.67 C +ATOM 1343 N TYR B 17 -1.163 -31.441 -10.172 1.00124.96 N +ATOM 1344 CA TYR B 17 -1.880 -32.508 -10.859 1.00124.96 C +ATOM 1345 C TYR B 17 -1.036 -33.107 -11.979 1.00124.96 C +ATOM 1346 O TYR B 17 -1.002 -34.330 -12.153 1.00124.96 O +ATOM 1347 CB TYR B 17 -3.206 -31.990 -11.419 1.00201.48 C +ATOM 1348 CG TYR B 17 -3.364 -30.488 -11.329 1.00 20.00 C +ATOM 1349 CD1 TYR B 17 -3.664 -29.876 -10.119 1.00 20.00 C +ATOM 1350 CD2 TYR B 17 -3.213 -29.689 -12.454 1.00 20.00 C +ATOM 1351 CE1 TYR B 17 -3.810 -28.506 -10.028 1.00 20.00 C +ATOM 1352 CE2 TYR B 17 -3.356 -28.316 -12.383 1.00 20.00 C +ATOM 1353 CZ TYR B 17 -3.653 -27.727 -11.169 1.00 20.00 C +ATOM 1354 OH TYR B 17 -3.797 -26.361 -11.086 1.00 20.00 O +ATOM 1355 N SER B 18 -0.361 -32.255 -12.748 1.00 50.80 N +ATOM 1356 CA SER B 18 0.374 -32.709 -13.932 1.00 50.80 C +ATOM 1357 C SER B 18 1.641 -33.394 -13.429 1.00 50.80 C +ATOM 1358 O SER B 18 2.302 -32.917 -12.508 1.00 50.80 O +ATOM 1359 CB SER B 18 0.740 -31.536 -14.830 1.00 78.61 C +ATOM 1360 N ASP B 19 1.969 -34.515 -14.056 1.00 43.89 N +ATOM 1361 CA ASP B 19 3.137 -35.313 -13.704 1.00 43.89 C +ATOM 1362 C ASP B 19 4.419 -34.513 -13.485 1.00 43.89 C +ATOM 1363 O ASP B 19 4.980 -34.516 -12.393 1.00 43.89 O +ATOM 1364 CB ASP B 19 3.379 -36.363 -14.793 1.00186.67 C +ATOM 1365 CG ASP B 19 4.536 -37.287 -14.468 1.00172.26 C +ATOM 1366 OD1 ASP B 19 5.672 -36.795 -14.303 1.00172.26 O +ATOM 1367 OD2 ASP B 19 4.307 -38.512 -14.381 1.00172.26 O +ATOM 1368 N ALA B 20 4.881 -33.841 -14.532 1.00 33.79 N +ATOM 1369 CA ALA B 20 6.114 -33.062 -14.469 1.00 33.79 C +ATOM 1370 C ALA B 20 6.055 -31.913 -13.464 1.00 33.79 C +ATOM 1371 O ALA B 20 7.061 -31.566 -12.836 1.00 33.79 O +ATOM 1372 CB ALA B 20 6.457 -32.524 -15.861 1.00 39.44 C +ATOM 1373 N GLN B 21 4.875 -31.329 -13.312 1.00 31.55 N +ATOM 1374 CA GLN B 21 4.690 -30.212 -12.396 1.00 31.55 C +ATOM 1375 C GLN B 21 4.790 -30.644 -10.937 1.00 31.55 C +ATOM 1376 O GLN B 21 5.297 -29.902 -10.101 1.00 31.55 O +ATOM 1377 CB GLN B 21 3.340 -29.550 -12.660 1.00 23.15 C +ATOM 1378 CG GLN B 21 3.175 -29.071 -14.086 1.00 31.95 C +ATOM 1379 CD GLN B 21 1.832 -28.426 -14.321 1.00 31.95 C +ATOM 1380 OE1 GLN B 21 0.847 -28.775 -13.673 1.00 31.95 O +ATOM 1381 NE2 GLN B 21 1.778 -27.491 -15.263 1.00 31.95 N +ATOM 1382 N ARG B 22 4.304 -31.842 -10.626 1.00 38.28 N +ATOM 1383 CA ARG B 22 4.373 -32.334 -9.257 1.00 38.28 C +ATOM 1384 C ARG B 22 5.826 -32.612 -8.910 1.00 38.28 C +ATOM 1385 O ARG B 22 6.290 -32.303 -7.811 1.00 38.28 O +ATOM 1386 CB ARG B 22 3.548 -33.608 -9.103 1.00 81.96 C +ATOM 1387 CG ARG B 22 2.062 -33.376 -9.242 1.00 67.25 C +ATOM 1388 CD ARG B 22 1.281 -34.617 -8.888 1.00 67.25 C +ATOM 1389 NE ARG B 22 -0.135 -34.320 -8.711 1.00 67.25 N +ATOM 1390 CZ ARG B 22 -1.012 -35.167 -8.185 1.00 67.25 C +ATOM 1391 NH1 ARG B 22 -0.617 -36.370 -7.787 1.00 67.25 N +ATOM 1392 NH2 ARG B 22 -2.283 -34.809 -8.045 1.00 67.25 N +ATOM 1393 N GLU B 23 6.536 -33.192 -9.870 1.00 31.30 N +ATOM 1394 CA GLU B 23 7.945 -33.519 -9.720 1.00 31.30 C +ATOM 1395 C GLU B 23 8.751 -32.254 -9.431 1.00 31.30 C +ATOM 1396 O GLU B 23 9.615 -32.242 -8.552 1.00 31.30 O +ATOM 1397 CB GLU B 23 8.448 -34.186 -11.005 1.00 78.55 C +ATOM 1398 CG GLU B 23 9.953 -34.353 -11.100 1.00 78.55 C +ATOM 1399 CD GLU B 23 10.381 -34.962 -12.425 1.00 78.55 C +ATOM 1400 OE1 GLU B 23 9.959 -34.446 -13.483 1.00 78.55 O +ATOM 1401 OE2 GLU B 23 11.143 -35.952 -12.411 1.00 78.55 O +ATOM 1402 N ARG B 24 8.472 -31.196 -10.186 1.00 25.54 N +ATOM 1403 CA ARG B 24 9.169 -29.923 -10.001 1.00 25.54 C +ATOM 1404 C ARG B 24 8.929 -29.436 -8.579 1.00 25.54 C +ATOM 1405 O ARG B 24 9.865 -29.065 -7.873 1.00 25.54 O +ATOM 1406 CB ARG B 24 8.649 -28.884 -10.993 1.00 30.92 C +ATOM 1407 CG ARG B 24 8.941 -29.214 -12.442 1.00 30.92 C +ATOM 1408 CD ARG B 24 8.074 -28.381 -13.372 1.00 30.92 C +ATOM 1409 NE ARG B 24 8.313 -28.693 -14.775 1.00 30.92 N +ATOM 1410 CZ ARG B 24 7.522 -28.300 -15.768 1.00 30.92 C +ATOM 1411 NH1 ARG B 24 6.436 -27.581 -15.512 1.00 30.92 N +ATOM 1412 NH2 ARG B 24 7.816 -28.623 -17.021 1.00 30.92 N +ATOM 1413 N ALA B 25 7.665 -29.446 -8.172 1.00 41.83 N +ATOM 1414 CA ALA B 25 7.281 -29.017 -6.832 1.00 41.83 C +ATOM 1415 C ALA B 25 8.038 -29.822 -5.782 1.00 41.83 C +ATOM 1416 O ALA B 25 8.623 -29.259 -4.860 1.00 41.83 O +ATOM 1417 CB ALA B 25 5.772 -29.188 -6.640 1.00 24.78 C +ATOM 1418 N ALA B 26 8.037 -31.142 -5.934 1.00 31.18 N +ATOM 1419 CA ALA B 26 8.724 -32.016 -4.988 1.00 31.18 C +ATOM 1420 C ALA B 26 10.211 -31.690 -4.892 1.00 31.18 C +ATOM 1421 O ALA B 26 10.775 -31.628 -3.799 1.00 31.18 O +ATOM 1422 CB ALA B 26 8.536 -33.471 -5.397 1.00153.98 C +ATOM 1423 N LYS B 27 10.846 -31.489 -6.040 1.00 30.99 N +ATOM 1424 CA LYS B 27 12.269 -31.185 -6.068 1.00 30.99 C +ATOM 1425 C LYS B 27 12.551 -29.803 -5.474 1.00 30.99 C +ATOM 1426 O LYS B 27 13.567 -29.598 -4.811 1.00 30.99 O +ATOM 1427 CB LYS B 27 12.788 -31.257 -7.503 1.00 56.31 C +ATOM 1428 CG LYS B 27 14.290 -31.091 -7.634 1.00 56.31 C +ATOM 1429 CD LYS B 27 14.719 -31.270 -9.081 1.00 56.31 C +ATOM 1430 CE LYS B 27 16.210 -31.039 -9.265 1.00 56.31 C +ATOM 1431 NZ LYS B 27 16.603 -31.169 -10.696 1.00 56.31 N +ATOM 1432 N ALA B 28 11.645 -28.861 -5.716 1.00 33.03 N +ATOM 1433 CA ALA B 28 11.789 -27.504 -5.199 1.00 33.03 C +ATOM 1434 C ALA B 28 11.869 -27.540 -3.675 1.00 33.03 C +ATOM 1435 O ALA B 28 12.735 -26.910 -3.069 1.00 33.03 O +ATOM 1436 CB ALA B 28 10.605 -26.651 -5.643 1.00 25.65 C +ATOM 1437 N LYS B 29 10.959 -28.287 -3.059 1.00 47.27 N +ATOM 1438 CA LYS B 29 10.936 -28.409 -1.608 1.00 47.27 C +ATOM 1439 C LYS B 29 12.271 -28.902 -1.072 1.00 47.27 C +ATOM 1440 O LYS B 29 12.822 -28.325 -0.135 1.00 47.27 O +ATOM 1441 CB LYS B 29 9.840 -29.373 -1.175 1.00 40.36 C +ATOM 1442 CG LYS B 29 8.442 -28.858 -1.399 1.00 33.35 C +ATOM 1443 CD LYS B 29 7.446 -29.846 -0.831 1.00 33.35 C +ATOM 1444 CE LYS B 29 6.030 -29.385 -1.041 1.00 33.35 C +ATOM 1445 NZ LYS B 29 5.104 -30.403 -0.490 1.00 33.35 N +ATOM 1446 N GLU B 30 12.783 -29.980 -1.660 1.00 32.31 N +ATOM 1447 CA GLU B 30 14.062 -30.536 -1.232 1.00 32.31 C +ATOM 1448 C GLU B 30 15.129 -29.451 -1.274 1.00 32.31 C +ATOM 1449 O GLU B 30 15.828 -29.212 -0.289 1.00 32.31 O +ATOM 1450 CB GLU B 30 14.488 -31.686 -2.147 1.00 64.50 C +ATOM 1451 CG GLU B 30 13.594 -32.911 -2.101 1.00 64.50 C +ATOM 1452 CD GLU B 30 14.126 -34.037 -2.968 1.00 64.50 C +ATOM 1453 OE1 GLU B 30 15.268 -34.482 -2.724 1.00 64.50 O +ATOM 1454 OE2 GLU B 30 13.406 -34.474 -3.894 1.00 64.50 O +ATOM 1455 N LEU B 31 15.252 -28.803 -2.430 1.00 29.00 N +ATOM 1456 CA LEU B 31 16.232 -27.738 -2.621 1.00 29.00 C +ATOM 1457 C LEU B 31 16.092 -26.630 -1.575 1.00 29.00 C +ATOM 1458 O LEU B 31 17.075 -26.219 -0.954 1.00 29.00 O +ATOM 1459 CB LEU B 31 16.085 -27.148 -4.029 1.00 25.81 C +ATOM 1460 CG LEU B 31 16.616 -28.020 -5.176 1.00 25.81 C +ATOM 1461 CD1 LEU B 31 16.249 -27.415 -6.521 1.00 25.81 C +ATOM 1462 CD2 LEU B 31 18.128 -28.148 -5.052 1.00 25.81 C +ATOM 1463 N LEU B 32 14.867 -26.154 -1.383 1.00 27.76 N +ATOM 1464 CA LEU B 32 14.600 -25.086 -0.426 1.00 27.76 C +ATOM 1465 C LEU B 32 14.917 -25.512 1.004 1.00 27.76 C +ATOM 1466 O LEU B 32 15.496 -24.746 1.777 1.00 27.76 O +ATOM 1467 CB LEU B 32 13.138 -24.643 -0.545 1.00 23.11 C +ATOM 1468 CG LEU B 32 12.804 -24.023 -1.905 1.00 23.11 C +ATOM 1469 CD1 LEU B 32 11.309 -23.828 -2.031 1.00 23.11 C +ATOM 1470 CD2 LEU B 32 13.546 -22.701 -2.059 1.00 23.11 C +ATOM 1471 N ALA B 33 14.543 -26.739 1.352 1.00 34.73 N +ATOM 1472 CA ALA B 33 14.806 -27.259 2.689 1.00 34.73 C +ATOM 1473 C ALA B 33 16.308 -27.262 2.960 1.00 34.73 C +ATOM 1474 O ALA B 33 16.741 -27.313 4.108 1.00 34.73 O +ATOM 1475 CB ALA B 33 14.243 -28.669 2.826 1.00 28.40 C +ATOM 1476 N LYS B 34 17.102 -27.202 1.896 1.00 32.33 N +ATOM 1477 CA LYS B 34 18.552 -27.185 2.046 1.00 32.33 C +ATOM 1478 C LYS B 34 19.076 -25.755 2.158 1.00 32.33 C +ATOM 1479 O LYS B 34 20.278 -25.537 2.327 1.00 32.33 O +ATOM 1480 CB LYS B 34 19.222 -27.871 0.849 1.00 62.69 C +ATOM 1481 CG LYS B 34 18.966 -29.367 0.740 1.00 62.69 C +ATOM 1482 CD LYS B 34 19.737 -29.965 -0.433 1.00 62.69 C +ATOM 1483 CE LYS B 34 19.609 -31.485 -0.494 1.00 62.69 C +ATOM 1484 NZ LYS B 34 18.213 -31.944 -0.747 1.00 62.69 N +ATOM 1485 N ASN B 35 18.178 -24.778 2.066 1.00 29.95 N +ATOM 1486 CA ASN B 35 18.598 -23.384 2.128 1.00 29.95 C +ATOM 1487 C ASN B 35 18.548 -22.800 3.542 1.00 29.95 C +ATOM 1488 O ASN B 35 17.470 -22.635 4.117 1.00 29.95 O +ATOM 1489 CB ASN B 35 17.742 -22.538 1.184 1.00 22.35 C +ATOM 1490 CG ASN B 35 18.414 -21.242 0.815 1.00 22.35 C +ATOM 1491 OD1 ASN B 35 18.916 -20.524 1.686 1.00 22.35 O +ATOM 1492 ND2 ASN B 35 18.436 -20.930 -0.479 1.00 22.35 N +ATOM 1493 N PRO B 36 19.725 -22.455 4.105 1.00 27.40 N +ATOM 1494 CA PRO B 36 19.906 -21.885 5.449 1.00 27.40 C +ATOM 1495 C PRO B 36 19.231 -20.531 5.682 1.00 27.40 C +ATOM 1496 O PRO B 36 19.071 -20.108 6.828 1.00 27.40 O +ATOM 1497 CB PRO B 36 21.429 -21.754 5.583 1.00 33.37 C +ATOM 1498 CG PRO B 36 21.978 -22.655 4.531 1.00 33.37 C +ATOM 1499 CD PRO B 36 21.014 -22.510 3.396 1.00 33.37 C +ATOM 1500 N SER B 37 18.863 -19.843 4.605 1.00 30.41 N +ATOM 1501 CA SER B 37 18.243 -18.526 4.734 1.00 30.41 C +ATOM 1502 C SER B 37 16.736 -18.621 4.890 1.00 30.41 C +ATOM 1503 O SER B 37 16.074 -17.635 5.204 1.00 30.41 O +ATOM 1504 CB SER B 37 18.565 -17.663 3.512 1.00 21.59 C +ATOM 1505 OG SER B 37 17.912 -18.169 2.358 1.00 21.59 O +ATOM 1506 N ILE B 38 16.204 -19.818 4.679 1.00 28.55 N +ATOM 1507 CA ILE B 38 14.775 -20.051 4.766 1.00 28.55 C +ATOM 1508 C ILE B 38 14.294 -20.383 6.173 1.00 28.55 C +ATOM 1509 O ILE B 38 14.851 -21.241 6.852 1.00 28.55 O +ATOM 1510 CB ILE B 38 14.361 -21.176 3.797 1.00 24.01 C +ATOM 1511 CG1 ILE B 38 14.694 -20.742 2.364 1.00 24.01 C +ATOM 1512 CG2 ILE B 38 12.881 -21.489 3.948 1.00 24.01 C +ATOM 1513 CD1 ILE B 38 14.294 -21.733 1.281 1.00 24.01 C +ATOM 1514 N ALA B 39 13.259 -19.679 6.612 1.00 27.63 N +ATOM 1515 CA ALA B 39 12.699 -19.916 7.928 1.00 27.63 C +ATOM 1516 C ALA B 39 11.434 -20.732 7.752 1.00 27.63 C +ATOM 1517 O ALA B 39 11.062 -21.512 8.624 1.00 27.63 O +ATOM 1518 CB ALA B 39 12.383 -18.595 8.619 1.00 24.44 C +ATOM 1519 N HIS B 40 10.780 -20.564 6.610 1.00 21.81 N +ATOM 1520 CA HIS B 40 9.544 -21.284 6.358 1.00 21.81 C +ATOM 1521 C HIS B 40 9.158 -21.305 4.890 1.00 21.81 C +ATOM 1522 O HIS B 40 9.384 -20.340 4.156 1.00 21.81 O +ATOM 1523 CB HIS B 40 8.412 -20.661 7.183 1.00 20.59 C +ATOM 1524 CG HIS B 40 7.076 -21.300 6.971 1.00 20.59 C +ATOM 1525 ND1 HIS B 40 6.138 -20.795 6.096 1.00 20.59 N +ATOM 1526 CD2 HIS B 40 6.513 -22.399 7.529 1.00 20.59 C +ATOM 1527 CE1 HIS B 40 5.055 -21.553 6.125 1.00 20.59 C +ATOM 1528 NE2 HIS B 40 5.256 -22.533 6.988 1.00 20.59 N +ATOM 1529 N VAL B 41 8.578 -22.423 4.473 1.00 27.80 N +ATOM 1530 CA VAL B 41 8.125 -22.593 3.107 1.00 27.80 C +ATOM 1531 C VAL B 41 6.663 -23.020 3.110 1.00 27.80 C +ATOM 1532 O VAL B 41 6.291 -23.982 3.785 1.00 27.80 O +ATOM 1533 CB VAL B 41 8.940 -23.676 2.368 1.00 32.62 C +ATOM 1534 CG1 VAL B 41 8.385 -23.864 0.966 1.00 32.62 C +ATOM 1535 CG2 VAL B 41 10.404 -23.288 2.319 1.00 32.62 C +ATOM 1536 N PHE B 42 5.835 -22.296 2.366 1.00 23.52 N +ATOM 1537 CA PHE B 42 4.421 -22.633 2.266 1.00 23.52 C +ATOM 1538 C PHE B 42 4.110 -23.085 0.847 1.00 23.52 C +ATOM 1539 O PHE B 42 4.387 -22.366 -0.119 1.00 23.52 O +ATOM 1540 CB PHE B 42 3.529 -21.431 2.596 1.00 25.58 C +ATOM 1541 CG PHE B 42 2.051 -21.724 2.465 1.00 25.58 C +ATOM 1542 CD1 PHE B 42 1.361 -22.377 3.488 1.00 25.58 C +ATOM 1543 CD2 PHE B 42 1.359 -21.369 1.313 1.00 25.58 C +ATOM 1544 CE1 PHE B 42 -0.004 -22.673 3.364 1.00 25.58 C +ATOM 1545 CE2 PHE B 42 0.000 -21.657 1.173 1.00 25.58 C +ATOM 1546 CZ PHE B 42 -0.687 -22.314 2.208 1.00 25.58 C +ATOM 1547 N PHE B 43 3.538 -24.278 0.730 1.00 30.34 N +ATOM 1548 CA PHE B 43 3.155 -24.830 -0.559 1.00 30.34 C +ATOM 1549 C PHE B 43 1.650 -25.043 -0.481 1.00 30.34 C +ATOM 1550 O PHE B 43 1.171 -25.846 0.319 1.00 30.34 O +ATOM 1551 CB PHE B 43 3.865 -26.161 -0.818 1.00 34.62 C +ATOM 1552 CG PHE B 43 3.639 -26.701 -2.201 1.00 34.62 C +ATOM 1553 CD1 PHE B 43 4.014 -25.959 -3.318 1.00 34.62 C +ATOM 1554 CD2 PHE B 43 3.035 -27.940 -2.391 1.00 34.62 C +ATOM 1555 CE1 PHE B 43 3.790 -26.441 -4.604 1.00 34.62 C +ATOM 1556 CE2 PHE B 43 2.808 -28.432 -3.676 1.00 34.62 C +ATOM 1557 CZ PHE B 43 3.185 -27.682 -4.783 1.00 34.62 C +ATOM 1558 N PRO B 44 0.886 -24.320 -1.312 1.00 28.85 N +ATOM 1559 CA PRO B 44 -0.573 -24.386 -1.364 1.00 28.85 C +ATOM 1560 C PRO B 44 -1.240 -25.754 -1.506 1.00 28.85 C +ATOM 1561 O PRO B 44 -2.342 -25.958 -0.996 1.00 28.85 O +ATOM 1562 CB PRO B 44 -0.913 -23.449 -2.522 1.00 26.59 C +ATOM 1563 CG PRO B 44 0.289 -23.544 -3.400 1.00 26.59 C +ATOM 1564 CD PRO B 44 1.401 -23.474 -2.403 1.00 26.59 C +ATOM 1565 N PHE B 45 -0.591 -26.695 -2.179 1.00 43.01 N +ATOM 1566 CA PHE B 45 -1.210 -28.000 -2.359 1.00 43.01 C +ATOM 1567 C PHE B 45 -0.940 -29.040 -1.279 1.00 43.01 C +ATOM 1568 O PHE B 45 -1.540 -30.113 -1.294 1.00 43.01 O +ATOM 1569 CB PHE B 45 -0.856 -28.563 -3.741 1.00 27.80 C +ATOM 1570 CG PHE B 45 -1.450 -27.774 -4.874 1.00 27.80 C +ATOM 1571 CD1 PHE B 45 -0.713 -26.786 -5.514 1.00 27.80 C +ATOM 1572 CD2 PHE B 45 -2.771 -27.974 -5.253 1.00 27.80 C +ATOM 1573 CE1 PHE B 45 -1.281 -26.007 -6.513 1.00 27.80 C +ATOM 1574 CE2 PHE B 45 -3.351 -27.202 -6.250 1.00 27.80 C +ATOM 1575 CZ PHE B 45 -2.603 -26.211 -6.885 1.00 27.80 C +ATOM 1576 N ASP B 46 -0.064 -28.729 -0.331 1.00 55.43 N +ATOM 1577 CA ASP B 46 0.228 -29.687 0.725 1.00 55.43 C +ATOM 1578 C ASP B 46 -1.019 -30.101 1.484 1.00 55.43 C +ATOM 1579 O ASP B 46 -1.622 -31.133 1.192 1.00 55.43 O +ATOM 1580 CB ASP B 46 1.255 -29.125 1.702 1.00 54.98 C +ATOM 1581 CG ASP B 46 2.648 -29.158 1.140 1.00 54.98 C +ATOM 1582 OD1 ASP B 46 2.890 -30.007 0.261 1.00 54.98 O +ATOM 1583 OD2 ASP B 46 3.496 -28.356 1.575 1.00 54.98 O +ATOM 1584 N ASP B 47 -1.402 -29.297 2.464 1.00 76.12 N +ATOM 1585 CA ASP B 47 -2.582 -29.592 3.255 1.00 76.12 C +ATOM 1586 C ASP B 47 -3.753 -28.838 2.652 1.00 76.12 C +ATOM 1587 O ASP B 47 -3.558 -27.878 1.905 1.00 76.12 O +ATOM 1588 CB ASP B 47 -2.351 -29.164 4.700 1.00123.60 C +ATOM 1589 CG ASP B 47 -1.113 -29.801 5.293 1.00 57.67 C +ATOM 1590 OD1 ASP B 47 -1.094 -31.043 5.426 1.00 57.67 O +ATOM 1591 OD2 ASP B 47 -0.154 -29.064 5.612 1.00 57.67 O +ATOM 1592 N GLY B 48 -4.966 -29.275 2.968 1.00 32.50 N +ATOM 1593 CA GLY B 48 -6.138 -28.615 2.426 1.00 32.50 C +ATOM 1594 C GLY B 48 -7.251 -28.446 3.437 1.00 32.50 C +ATOM 1595 O GLY B 48 -7.217 -29.040 4.514 1.00 32.50 O +ATOM 1596 N PHE B 49 -8.233 -27.620 3.089 1.00 46.39 N +ATOM 1597 CA PHE B 49 -9.381 -27.369 3.950 1.00 46.39 C +ATOM 1598 C PHE B 49 -10.467 -28.378 3.608 1.00 46.39 C +ATOM 1599 O PHE B 49 -10.741 -28.638 2.434 1.00 46.39 O +ATOM 1600 CB PHE B 49 -9.926 -25.959 3.727 1.00 36.27 C +ATOM 1601 CG PHE B 49 -11.187 -25.665 4.498 1.00 36.27 C +ATOM 1602 CD1 PHE B 49 -11.131 -25.288 5.836 1.00 36.27 C +ATOM 1603 CD2 PHE B 49 -12.433 -25.777 3.887 1.00 36.27 C +ATOM 1604 CE1 PHE B 49 -12.298 -25.025 6.552 1.00 36.27 C +ATOM 1605 CE2 PHE B 49 -13.603 -25.516 4.595 1.00 36.27 C +ATOM 1606 CZ PHE B 49 -13.536 -25.140 5.929 1.00 36.27 C +ATOM 1607 N THR B 50 -11.084 -28.939 4.639 1.00 98.63 N +ATOM 1608 CA THR B 50 -12.140 -29.915 4.449 1.00 98.63 C +ATOM 1609 C THR B 50 -13.465 -29.322 4.906 1.00 98.63 C +ATOM 1610 O THR B 50 -13.625 -28.982 6.078 1.00 98.63 O +ATOM 1611 CB THR B 50 -11.865 -31.192 5.266 1.00 52.14 C +ATOM 1612 OG1 THR B 50 -10.556 -31.691 4.955 1.00 52.14 O +ATOM 1613 CG2 THR B 50 -12.903 -32.260 4.944 1.00 52.14 C +ATOM 1614 N ASP B 51 -14.406 -29.180 3.979 1.00 43.99 N +ATOM 1615 CA ASP B 51 -15.717 -28.642 4.317 1.00 43.99 C +ATOM 1616 C ASP B 51 -16.632 -29.796 4.712 1.00 43.99 C +ATOM 1617 O ASP B 51 -17.159 -30.504 3.854 1.00 43.99 O +ATOM 1618 CB ASP B 51 -16.317 -27.881 3.131 1.00 42.39 C +ATOM 1619 CG ASP B 51 -17.715 -27.350 3.421 1.00 42.39 C +ATOM 1620 OD1 ASP B 51 -18.149 -27.408 4.593 1.00 42.39 O +ATOM 1621 OD2 ASP B 51 -18.381 -26.867 2.480 1.00 42.39 O +ATOM 1622 N PRO B 52 -16.827 -29.999 6.024 1.00108.56 N +ATOM 1623 CA PRO B 52 -17.677 -31.071 6.552 1.00108.56 C +ATOM 1624 C PRO B 52 -19.060 -31.059 5.917 1.00108.56 C +ATOM 1625 O PRO B 52 -19.751 -32.077 5.883 1.00108.56 O +ATOM 1626 CB PRO B 52 -17.733 -30.761 8.044 1.00 82.27 C +ATOM 1627 CG PRO B 52 -16.415 -30.103 8.299 1.00 82.27 C +ATOM 1628 CD PRO B 52 -16.297 -29.172 7.121 1.00 82.27 C +ATOM 1629 N ASP B 53 -19.449 -29.894 5.414 1.00 67.23 N +ATOM 1630 CA ASP B 53 -20.749 -29.715 4.785 1.00 67.23 C +ATOM 1631 C ASP B 53 -20.657 -29.946 3.276 1.00 67.23 C +ATOM 1632 O ASP B 53 -21.523 -29.511 2.517 1.00 67.23 O +ATOM 1633 CB ASP B 53 -21.263 -28.300 5.074 1.00130.98 C +ATOM 1634 CG ASP B 53 -22.775 -28.202 5.016 1.00130.98 C +ATOM 1635 OD1 ASP B 53 -23.355 -28.459 3.941 1.00130.98 O +ATOM 1636 OD2 ASP B 53 -23.384 -27.865 6.053 1.00130.98 O +ATOM 1637 N GLU B 54 -19.604 -30.635 2.846 1.00 64.81 N +ATOM 1638 CA GLU B 54 -19.405 -30.922 1.430 1.00 64.81 C +ATOM 1639 C GLU B 54 -19.498 -32.430 1.220 1.00 64.81 C +ATOM 1640 O GLU B 54 -18.546 -33.161 1.488 1.00 64.81 O +ATOM 1641 CB GLU B 54 -18.034 -30.405 0.974 1.00116.22 C +ATOM 1642 CG GLU B 54 -17.977 -29.993 -0.494 1.00 51.75 C +ATOM 1643 CD GLU B 54 -16.624 -29.419 -0.903 1.00 51.75 C +ATOM 1644 OE1 GLU B 54 -16.520 -28.886 -2.028 1.00 51.75 O +ATOM 1645 OE2 GLU B 54 -15.665 -29.504 -0.106 1.00 51.75 O +ATOM 1646 N LYS B 55 -20.656 -32.881 0.746 1.00119.40 N +ATOM 1647 CA LYS B 55 -20.919 -34.299 0.509 1.00119.40 C +ATOM 1648 C LYS B 55 -19.762 -35.055 -0.138 1.00119.40 C +ATOM 1649 O LYS B 55 -18.904 -35.601 0.557 1.00119.40 O +ATOM 1650 CB LYS B 55 -22.183 -34.457 -0.334 1.00 68.46 C +ATOM 1651 N ASN B 56 -19.745 -35.096 -1.467 1.00 96.46 N +ATOM 1652 CA ASN B 56 -18.694 -35.799 -2.195 1.00 96.46 C +ATOM 1653 C ASN B 56 -17.761 -34.833 -2.919 1.00 96.46 C +ATOM 1654 O ASN B 56 -17.966 -34.518 -4.091 1.00 96.46 O +ATOM 1655 CB ASN B 56 -19.313 -36.771 -3.193 1.00 80.85 C +ATOM 1656 N PRO B 57 -16.717 -34.352 -2.224 1.00 70.89 N +ATOM 1657 CA PRO B 57 -15.744 -33.418 -2.796 1.00 70.89 C +ATOM 1658 C PRO B 57 -15.205 -33.889 -4.143 1.00 70.89 C +ATOM 1659 O PRO B 57 -14.531 -34.914 -4.228 1.00 70.89 O +ATOM 1660 CB PRO B 57 -14.660 -33.361 -1.725 1.00110.46 C +ATOM 1661 CG PRO B 57 -15.443 -33.525 -0.464 1.00110.46 C +ATOM 1662 CD PRO B 57 -16.383 -34.654 -0.821 1.00110.46 C +ATOM 1663 N GLU B 58 -15.506 -33.133 -5.191 1.00101.67 N +ATOM 1664 CA GLU B 58 -15.053 -33.476 -6.531 1.00101.67 C +ATOM 1665 C GLU B 58 -13.854 -32.624 -6.936 1.00101.67 C +ATOM 1666 O GLU B 58 -14.012 -31.462 -7.309 1.00101.67 O +ATOM 1667 CB GLU B 58 -16.193 -33.286 -7.529 1.00 91.18 C +ATOM 1668 N ILE B 59 -12.657 -33.199 -6.853 1.00 62.68 N +ATOM 1669 CA ILE B 59 -11.445 -32.480 -7.229 1.00 62.68 C +ATOM 1670 C ILE B 59 -11.511 -32.190 -8.723 1.00 62.68 C +ATOM 1671 O ILE B 59 -11.196 -33.048 -9.548 1.00 62.68 O +ATOM 1672 CB ILE B 59 -10.181 -33.307 -6.936 1.00 67.44 C +ATOM 1673 CG1 ILE B 59 -10.112 -33.641 -5.445 1.00 67.44 C +ATOM 1674 CG2 ILE B 59 -8.945 -32.524 -7.350 1.00 67.44 C +ATOM 1675 CD1 ILE B 59 -8.908 -34.478 -5.058 1.00 67.44 C +ATOM 1676 N GLY B 60 -11.919 -30.973 -9.060 1.00 46.34 N +ATOM 1677 CA GLY B 60 -12.059 -30.590 -10.451 1.00 46.34 C +ATOM 1678 C GLY B 60 -13.536 -30.360 -10.709 1.00 46.34 C +ATOM 1679 O GLY B 60 -13.935 -29.918 -11.785 1.00 46.34 O +ATOM 1680 N GLY B 61 -14.345 -30.674 -9.699 1.00 57.61 N +ATOM 1681 CA GLY B 61 -15.784 -30.498 -9.791 1.00 57.61 C +ATOM 1682 C GLY B 61 -16.184 -29.117 -9.312 1.00 57.61 C +ATOM 1683 O GLY B 61 -15.320 -28.301 -8.999 1.00 57.61 O +ATOM 1684 N ILE B 62 -17.485 -28.856 -9.242 1.00 63.33 N +ATOM 1685 CA ILE B 62 -17.989 -27.553 -8.816 1.00 63.33 C +ATOM 1686 C ILE B 62 -17.335 -26.996 -7.542 1.00 63.33 C +ATOM 1687 O ILE B 62 -16.713 -25.930 -7.579 1.00 63.33 O +ATOM 1688 CB ILE B 62 -19.526 -27.597 -8.637 1.00 66.67 C +ATOM 1689 CG1 ILE B 62 -20.033 -26.252 -8.107 1.00 66.67 C +ATOM 1690 CG2 ILE B 62 -19.911 -28.739 -7.716 1.00 66.67 C +ATOM 1691 CD1 ILE B 62 -19.702 -25.064 -9.003 1.00 66.67 C +ATOM 1692 N ARG B 63 -17.487 -27.708 -6.426 1.00 42.95 N +ATOM 1693 CA ARG B 63 -16.911 -27.316 -5.132 1.00 42.95 C +ATOM 1694 C ARG B 63 -17.634 -26.160 -4.430 1.00 42.95 C +ATOM 1695 O ARG B 63 -17.941 -25.132 -5.036 1.00 42.95 O +ATOM 1696 CB ARG B 63 -15.426 -26.989 -5.302 1.00 33.49 C +ATOM 1697 CG ARG B 63 -14.685 -28.073 -6.065 1.00 33.49 C +ATOM 1698 CD ARG B 63 -13.577 -28.697 -5.251 1.00 33.49 C +ATOM 1699 NE ARG B 63 -14.015 -29.203 -3.953 1.00 33.49 N +ATOM 1700 CZ ARG B 63 -13.176 -29.693 -3.050 1.00 33.49 C +ATOM 1701 NH1 ARG B 63 -11.879 -29.739 -3.320 1.00 33.49 N +ATOM 1702 NH2 ARG B 63 -13.617 -30.119 -1.878 1.00 33.49 N +ATOM 1703 N SER B 64 -17.894 -26.344 -3.138 1.00 46.22 N +ATOM 1704 CA SER B 64 -18.603 -25.350 -2.337 1.00 46.22 C +ATOM 1705 C SER B 64 -17.862 -24.035 -2.164 1.00 46.22 C +ATOM 1706 O SER B 64 -16.631 -23.987 -2.196 1.00 46.22 O +ATOM 1707 CB SER B 64 -18.914 -25.911 -0.953 1.00 21.90 C +ATOM 1708 OG SER B 64 -17.720 -26.140 -0.225 1.00 21.90 O +ATOM 1709 N MET B 65 -18.636 -22.974 -1.953 1.00 38.88 N +ATOM 1710 CA MET B 65 -18.096 -21.638 -1.764 1.00 38.88 C +ATOM 1711 C MET B 65 -17.229 -21.606 -0.513 1.00 38.88 C +ATOM 1712 O MET B 65 -16.203 -20.930 -0.476 1.00 38.88 O +ATOM 1713 CB MET B 65 -19.237 -20.623 -1.644 1.00 45.86 C +ATOM 1714 CG MET B 65 -18.822 -19.185 -1.926 1.00 45.86 C +ATOM 1715 SD MET B 65 -18.102 -18.987 -3.582 1.00 45.86 S +ATOM 1716 CE MET B 65 -19.536 -18.615 -4.550 1.00 45.86 C +ATOM 1717 N VAL B 66 -17.637 -22.345 0.513 1.00 38.56 N +ATOM 1718 CA VAL B 66 -16.871 -22.395 1.755 1.00 38.56 C +ATOM 1719 C VAL B 66 -15.476 -22.954 1.494 1.00 38.56 C +ATOM 1720 O VAL B 66 -14.483 -22.368 1.915 1.00 38.56 O +ATOM 1721 CB VAL B 66 -17.575 -23.263 2.821 1.00 37.98 C +ATOM 1722 CG1 VAL B 66 -16.706 -23.368 4.070 1.00 37.98 C +ATOM 1723 CG2 VAL B 66 -18.927 -22.649 3.172 1.00 37.98 C +ATOM 1724 N TRP B 67 -15.401 -24.084 0.797 1.00 39.76 N +ATOM 1725 CA TRP B 67 -14.105 -24.682 0.485 1.00 39.76 C +ATOM 1726 C TRP B 67 -13.277 -23.739 -0.390 1.00 39.76 C +ATOM 1727 O TRP B 67 -12.087 -23.546 -0.153 1.00 39.76 O +ATOM 1728 CB TRP B 67 -14.271 -26.011 -0.256 1.00 39.54 C +ATOM 1729 CG TRP B 67 -12.950 -26.613 -0.634 1.00 39.54 C +ATOM 1730 CD1 TRP B 67 -12.146 -27.390 0.149 1.00 39.54 C +ATOM 1731 CD2 TRP B 67 -12.246 -26.424 -1.867 1.00 39.54 C +ATOM 1732 NE1 TRP B 67 -10.983 -27.695 -0.518 1.00 39.54 N +ATOM 1733 CE2 TRP B 67 -11.018 -27.114 -1.758 1.00 39.54 C +ATOM 1734 CE3 TRP B 67 -12.532 -25.734 -3.053 1.00 39.54 C +ATOM 1735 CZ2 TRP B 67 -10.073 -27.135 -2.793 1.00 39.54 C +ATOM 1736 CZ3 TRP B 67 -11.595 -25.754 -4.082 1.00 39.54 C +ATOM 1737 CH2 TRP B 67 -10.379 -26.451 -3.942 1.00 39.54 C +ATOM 1738 N ARG B 68 -13.914 -23.178 -1.413 1.00 29.04 N +ATOM 1739 CA ARG B 68 -13.256 -22.252 -2.326 1.00 29.04 C +ATOM 1740 C ARG B 68 -12.700 -21.071 -1.541 1.00 29.04 C +ATOM 1741 O ARG B 68 -11.527 -20.728 -1.673 1.00 29.04 O +ATOM 1742 CB ARG B 68 -14.248 -21.753 -3.386 1.00 30.37 C +ATOM 1743 CG ARG B 68 -14.607 -22.785 -4.437 1.00 30.37 C +ATOM 1744 CD ARG B 68 -15.800 -22.344 -5.279 1.00 30.37 C +ATOM 1745 NE ARG B 68 -15.624 -21.012 -5.851 1.00 30.37 N +ATOM 1746 CZ ARG B 68 -16.495 -20.431 -6.669 1.00 30.37 C +ATOM 1747 NH1 ARG B 68 -17.609 -21.066 -7.014 1.00 30.37 N +ATOM 1748 NH2 ARG B 68 -16.256 -19.214 -7.144 1.00 30.37 N +ATOM 1749 N ASP B 69 -13.543 -20.455 -0.716 1.00 34.41 N +ATOM 1750 CA ASP B 69 -13.110 -19.317 0.085 1.00 34.41 C +ATOM 1751 C ASP B 69 -11.949 -19.687 0.987 1.00 34.41 C +ATOM 1752 O ASP B 69 -10.911 -19.028 0.971 1.00 34.41 O +ATOM 1753 CB ASP B 69 -14.250 -18.787 0.955 1.00 62.94 C +ATOM 1754 CG ASP B 69 -15.308 -18.075 0.155 1.00 62.94 C +ATOM 1755 OD1 ASP B 69 -14.946 -17.256 -0.713 1.00 62.94 O +ATOM 1756 OD2 ASP B 69 -16.504 -18.326 0.402 1.00 62.94 O +ATOM 1757 N ALA B 70 -12.131 -20.744 1.775 1.00 26.97 N +ATOM 1758 CA ALA B 70 -11.106 -21.188 2.707 1.00 26.97 C +ATOM 1759 C ALA B 70 -9.786 -21.547 2.030 1.00 26.97 C +ATOM 1760 O ALA B 70 -8.715 -21.240 2.551 1.00 26.97 O +ATOM 1761 CB ALA B 70 -11.621 -22.381 3.523 1.00 29.97 C +ATOM 1762 N THR B 71 -9.864 -22.198 0.875 1.00 26.31 N +ATOM 1763 CA THR B 71 -8.663 -22.607 0.147 1.00 26.31 C +ATOM 1764 C THR B 71 -7.958 -21.387 -0.441 1.00 26.31 C +ATOM 1765 O THR B 71 -6.749 -21.230 -0.299 1.00 26.31 O +ATOM 1766 CB THR B 71 -9.014 -23.591 -0.992 1.00 26.69 C +ATOM 1767 OG1 THR B 71 -9.767 -24.689 -0.457 1.00 26.69 O +ATOM 1768 CG2 THR B 71 -7.740 -24.131 -1.652 1.00 26.69 C +ATOM 1769 N TYR B 72 -8.728 -20.537 -1.111 1.00 26.42 N +ATOM 1770 CA TYR B 72 -8.213 -19.312 -1.707 1.00 26.42 C +ATOM 1771 C TYR B 72 -7.556 -18.473 -0.605 1.00 26.42 C +ATOM 1772 O TYR B 72 -6.447 -17.954 -0.773 1.00 26.42 O +ATOM 1773 CB TYR B 72 -9.374 -18.543 -2.347 1.00 24.20 C +ATOM 1774 CG TYR B 72 -9.033 -17.171 -2.904 1.00 24.20 C +ATOM 1775 CD1 TYR B 72 -8.250 -17.032 -4.053 1.00 24.20 C +ATOM 1776 CD2 TYR B 72 -9.530 -16.011 -2.299 1.00 24.20 C +ATOM 1777 CE1 TYR B 72 -7.977 -15.768 -4.592 1.00 24.20 C +ATOM 1778 CE2 TYR B 72 -9.263 -14.747 -2.828 1.00 24.20 C +ATOM 1779 CZ TYR B 72 -8.491 -14.633 -3.974 1.00 24.20 C +ATOM 1780 OH TYR B 72 -8.259 -13.393 -4.510 1.00 24.20 O +ATOM 1781 N GLN B 73 -8.237 -18.360 0.532 1.00 22.14 N +ATOM 1782 CA GLN B 73 -7.708 -17.582 1.648 1.00 22.14 C +ATOM 1783 C GLN B 73 -6.437 -18.207 2.202 1.00 22.14 C +ATOM 1784 O GLN B 73 -5.506 -17.493 2.582 1.00 22.14 O +ATOM 1785 CB GLN B 73 -8.751 -17.444 2.761 1.00 26.17 C +ATOM 1786 CG GLN B 73 -8.266 -16.618 3.950 1.00 26.17 C +ATOM 1787 CD GLN B 73 -7.759 -15.250 3.531 1.00 26.17 C +ATOM 1788 OE1 GLN B 73 -8.493 -14.464 2.937 1.00 26.17 O +ATOM 1789 NE2 GLN B 73 -6.494 -14.961 3.836 1.00 26.17 N +ATOM 1790 N ASN B 74 -6.378 -19.536 2.253 1.00 19.27 N +ATOM 1791 CA ASN B 74 -5.167 -20.171 2.763 1.00 19.27 C +ATOM 1792 C ASN B 74 -3.984 -19.732 1.911 1.00 19.27 C +ATOM 1793 O ASN B 74 -2.877 -19.541 2.416 1.00 19.27 O +ATOM 1794 CB ASN B 74 -5.276 -21.696 2.742 1.00 29.90 C +ATOM 1795 CG ASN B 74 -6.088 -22.233 3.900 1.00 29.90 C +ATOM 1796 OD1 ASN B 74 -6.201 -21.585 4.945 1.00 29.90 O +ATOM 1797 ND2 ASN B 74 -6.643 -23.431 3.733 1.00 29.90 N +ATOM 1798 N ASP B 75 -4.227 -19.573 0.616 1.00 26.22 N +ATOM 1799 CA ASP B 75 -3.176 -19.147 -0.294 1.00 26.22 C +ATOM 1800 C ASP B 75 -2.853 -17.670 -0.089 1.00 26.22 C +ATOM 1801 O ASP B 75 -1.688 -17.291 -0.053 1.00 26.22 O +ATOM 1802 CB ASP B 75 -3.586 -19.410 -1.746 1.00 28.33 C +ATOM 1803 CG ASP B 75 -3.602 -20.898 -2.087 1.00 28.33 C +ATOM 1804 OD1 ASP B 75 -3.075 -21.701 -1.289 1.00 28.33 O +ATOM 1805 OD2 ASP B 75 -4.133 -21.263 -3.155 1.00 28.33 O +ATOM 1806 N LEU B 76 -3.879 -16.838 0.055 1.00 20.56 N +ATOM 1807 CA LEU B 76 -3.647 -15.415 0.271 1.00 20.56 C +ATOM 1808 C LEU B 76 -2.909 -15.222 1.585 1.00 20.56 C +ATOM 1809 O LEU B 76 -2.059 -14.346 1.697 1.00 20.56 O +ATOM 1810 CB LEU B 76 -4.963 -14.626 0.300 1.00 21.49 C +ATOM 1811 CG LEU B 76 -5.747 -14.536 -1.004 1.00 21.49 C +ATOM 1812 CD1 LEU B 76 -6.802 -13.434 -0.882 1.00 21.49 C +ATOM 1813 CD2 LEU B 76 -4.806 -14.243 -2.156 1.00 21.49 C +ATOM 1814 N THR B 77 -3.239 -16.043 2.577 1.00 20.34 N +ATOM 1815 CA THR B 77 -2.581 -15.968 3.878 1.00 20.34 C +ATOM 1816 C THR B 77 -1.107 -16.351 3.721 1.00 20.34 C +ATOM 1817 O THR B 77 -0.220 -15.716 4.302 1.00 20.34 O +ATOM 1818 CB THR B 77 -3.271 -16.912 4.906 1.00 28.46 C +ATOM 1819 OG1 THR B 77 -4.564 -16.389 5.242 1.00 28.46 O +ATOM 1820 CG2 THR B 77 -2.443 -17.036 6.171 1.00 28.46 C +ATOM 1821 N GLY B 78 -0.844 -17.388 2.928 1.00 23.00 N +ATOM 1822 CA GLY B 78 0.531 -17.802 2.708 1.00 23.00 C +ATOM 1823 C GLY B 78 1.293 -16.680 2.023 1.00 23.00 C +ATOM 1824 O GLY B 78 2.457 -16.417 2.310 1.00 23.00 O +ATOM 1825 N ILE B 79 0.624 -16.017 1.094 1.00 19.68 N +ATOM 1826 CA ILE B 79 1.221 -14.904 0.373 1.00 19.68 C +ATOM 1827 C ILE B 79 1.451 -13.755 1.356 1.00 19.68 C +ATOM 1828 O ILE B 79 2.485 -13.097 1.328 1.00 19.68 O +ATOM 1829 CB ILE B 79 0.291 -14.460 -0.783 1.00 19.24 C +ATOM 1830 CG1 ILE B 79 0.387 -15.478 -1.926 1.00 19.24 C +ATOM 1831 CG2 ILE B 79 0.636 -13.054 -1.243 1.00 19.24 C +ATOM 1832 CD1 ILE B 79 -0.478 -15.152 -3.126 1.00 19.24 C +ATOM 1833 N SER B 80 0.486 -13.535 2.241 1.00 18.05 N +ATOM 1834 CA SER B 80 0.591 -12.471 3.231 1.00 18.05 C +ATOM 1835 C SER B 80 1.740 -12.724 4.184 1.00 18.05 C +ATOM 1836 O SER B 80 2.526 -11.826 4.455 1.00 18.05 O +ATOM 1837 CB SER B 80 -0.700 -12.354 4.036 1.00 24.99 C +ATOM 1838 OG SER B 80 -0.505 -11.488 5.142 1.00 24.99 O +ATOM 1839 N ASN B 81 1.832 -13.948 4.698 1.00 20.59 N +ATOM 1840 CA ASN B 81 2.897 -14.309 5.634 1.00 20.59 C +ATOM 1841 C ASN B 81 4.273 -14.345 4.981 1.00 20.59 C +ATOM 1842 O ASN B 81 5.284 -14.036 5.618 1.00 20.59 O +ATOM 1843 CB ASN B 81 2.634 -15.686 6.255 1.00 58.65 C +ATOM 1844 CG ASN B 81 1.336 -15.745 7.030 1.00 58.65 C +ATOM 1845 OD1 ASN B 81 1.000 -14.824 7.772 1.00 58.65 O +ATOM 1846 ND2 ASN B 81 0.607 -16.844 6.877 1.00 58.65 N +ATOM 1847 N ALA B 82 4.317 -14.745 3.716 1.00 21.31 N +ATOM 1848 CA ALA B 82 5.585 -14.854 3.000 1.00 21.31 C +ATOM 1849 C ALA B 82 6.320 -13.532 2.804 1.00 21.31 C +ATOM 1850 O ALA B 82 5.712 -12.464 2.779 1.00 21.31 O +ATOM 1851 CB ALA B 82 5.352 -15.506 1.640 1.00 28.96 C +ATOM 1852 N THR B 83 7.640 -13.620 2.679 1.00 23.04 N +ATOM 1853 CA THR B 83 8.457 -12.449 2.416 1.00 23.04 C +ATOM 1854 C THR B 83 8.699 -12.427 0.906 1.00 23.04 C +ATOM 1855 O THR B 83 8.969 -11.386 0.316 1.00 23.04 O +ATOM 1856 CB THR B 83 9.824 -12.519 3.129 1.00 21.74 C +ATOM 1857 OG1 THR B 83 10.455 -13.765 2.820 1.00 21.74 O +ATOM 1858 CG2 THR B 83 9.659 -12.384 4.636 1.00 21.74 C +ATOM 1859 N CYS B 84 8.603 -13.590 0.274 1.00 23.98 N +ATOM 1860 CA CYS B 84 8.823 -13.657 -1.159 1.00 23.98 C +ATOM 1861 C CYS B 84 8.095 -14.827 -1.778 1.00 23.98 C +ATOM 1862 O CYS B 84 7.648 -15.743 -1.080 1.00 23.98 O +ATOM 1863 CB CYS B 84 10.314 -13.789 -1.460 1.00 33.35 C +ATOM 1864 SG CYS B 84 11.019 -15.351 -0.892 1.00 33.35 S +ATOM 1865 N GLY B 85 7.981 -14.788 -3.098 1.00 23.35 N +ATOM 1866 CA GLY B 85 7.328 -15.867 -3.803 1.00 23.35 C +ATOM 1867 C GLY B 85 8.291 -16.561 -4.756 1.00 23.35 C +ATOM 1868 O GLY B 85 9.135 -15.923 -5.386 1.00 23.35 O +ATOM 1869 N VAL B 86 8.182 -17.879 -4.834 1.00 25.55 N +ATOM 1870 CA VAL B 86 9.002 -18.670 -5.742 1.00 25.55 C +ATOM 1871 C VAL B 86 7.983 -19.400 -6.600 1.00 25.55 C +ATOM 1872 O VAL B 86 7.183 -20.180 -6.082 1.00 25.55 O +ATOM 1873 CB VAL B 86 9.874 -19.684 -4.981 1.00 19.93 C +ATOM 1874 CG1 VAL B 86 10.687 -20.514 -5.960 1.00 19.93 C +ATOM 1875 CG2 VAL B 86 10.805 -18.951 -4.022 1.00 19.93 C +ATOM 1876 N PHE B 87 7.990 -19.130 -7.903 1.00 25.43 N +ATOM 1877 CA PHE B 87 7.030 -19.754 -8.808 1.00 25.43 C +ATOM 1878 C PHE B 87 7.633 -20.708 -9.842 1.00 25.43 C +ATOM 1879 O PHE B 87 8.422 -20.305 -10.699 1.00 25.43 O +ATOM 1880 CB PHE B 87 6.216 -18.663 -9.524 1.00 20.89 C +ATOM 1881 CG PHE B 87 5.334 -17.866 -8.600 1.00 20.89 C +ATOM 1882 CD1 PHE B 87 4.018 -18.259 -8.359 1.00 20.89 C +ATOM 1883 CD2 PHE B 87 5.842 -16.767 -7.913 1.00 20.89 C +ATOM 1884 CE1 PHE B 87 3.216 -17.575 -7.440 1.00 20.89 C +ATOM 1885 CE2 PHE B 87 5.053 -16.070 -6.988 1.00 20.89 C +ATOM 1886 CZ PHE B 87 3.731 -16.477 -6.749 1.00 20.89 C +ATOM 1887 N LEU B 88 7.261 -21.980 -9.741 1.00 19.77 N +ATOM 1888 CA LEU B 88 7.716 -23.008 -10.680 1.00 19.77 C +ATOM 1889 C LEU B 88 6.821 -22.750 -11.875 1.00 19.77 C +ATOM 1890 O LEU B 88 5.725 -23.311 -11.985 1.00 19.77 O +ATOM 1891 CB LEU B 88 7.465 -24.398 -10.094 1.00 28.68 C +ATOM 1892 CG LEU B 88 8.437 -24.889 -9.011 1.00 28.68 C +ATOM 1893 CD1 LEU B 88 8.833 -23.767 -8.083 1.00 28.68 C +ATOM 1894 CD2 LEU B 88 7.792 -26.021 -8.232 1.00 28.68 C +ATOM 1895 N TYR B 89 7.290 -21.871 -12.756 1.00 27.00 N +ATOM 1896 CA TYR B 89 6.518 -21.443 -13.912 1.00 27.00 C +ATOM 1897 C TYR B 89 6.613 -22.291 -15.176 1.00 27.00 C +ATOM 1898 O TYR B 89 7.660 -22.350 -15.827 1.00 27.00 O +ATOM 1899 CB TYR B 89 6.900 -20.012 -14.251 1.00 20.79 C +ATOM 1900 CG TYR B 89 5.771 -19.209 -14.828 1.00 20.79 C +ATOM 1901 CD1 TYR B 89 4.688 -18.822 -14.031 1.00 20.79 C +ATOM 1902 CD2 TYR B 89 5.800 -18.790 -16.156 1.00 20.79 C +ATOM 1903 CE1 TYR B 89 3.674 -18.033 -14.544 1.00 20.79 C +ATOM 1904 CE2 TYR B 89 4.788 -18.001 -16.680 1.00 20.79 C +ATOM 1905 CZ TYR B 89 3.733 -17.622 -15.869 1.00 20.79 C +ATOM 1906 OH TYR B 89 2.754 -16.808 -16.373 1.00 20.79 O +ATOM 1907 N ASP B 90 5.487 -22.899 -15.534 1.00 25.36 N +ATOM 1908 CA ASP B 90 5.394 -23.757 -16.712 1.00 25.36 C +ATOM 1909 C ASP B 90 5.214 -22.916 -17.962 1.00 25.36 C +ATOM 1910 O ASP B 90 4.159 -22.319 -18.160 1.00 25.36 O +ATOM 1911 CB ASP B 90 4.208 -24.706 -16.579 1.00 24.77 C +ATOM 1912 CG ASP B 90 4.251 -25.828 -17.596 1.00 24.77 C +ATOM 1913 OD1 ASP B 90 4.473 -25.543 -18.795 1.00 24.77 O +ATOM 1914 OD2 ASP B 90 4.056 -26.992 -17.188 1.00 24.77 O +ATOM 1915 N MET B 91 6.241 -22.887 -18.807 1.00 26.51 N +ATOM 1916 CA MET B 91 6.205 -22.105 -20.038 1.00 26.51 C +ATOM 1917 C MET B 91 5.501 -22.818 -21.198 1.00 26.51 C +ATOM 1918 O MET B 91 5.267 -22.211 -22.246 1.00 26.51 O +ATOM 1919 CB MET B 91 7.629 -21.735 -20.462 1.00 30.21 C +ATOM 1920 CG MET B 91 8.403 -20.926 -19.436 1.00 30.21 C +ATOM 1921 SD MET B 91 7.658 -19.314 -19.127 1.00 30.21 S +ATOM 1922 CE MET B 91 7.888 -18.536 -20.720 1.00 30.21 C +ATOM 1923 N ASP B 92 5.168 -24.093 -21.014 1.00 28.71 N +ATOM 1924 CA ASP B 92 4.491 -24.875 -22.058 1.00 28.71 C +ATOM 1925 C ASP B 92 2.975 -24.815 -21.872 1.00 28.71 C +ATOM 1926 O ASP B 92 2.222 -24.661 -22.829 1.00 28.71 O +ATOM 1927 CB ASP B 92 4.968 -26.332 -22.013 1.00 27.35 C +ATOM 1928 CG ASP B 92 6.473 -26.453 -22.149 1.00 27.35 C +ATOM 1929 OD1 ASP B 92 7.055 -27.385 -21.554 1.00 27.35 O +ATOM 1930 OD2 ASP B 92 7.080 -25.617 -22.852 1.00 27.35 O +ATOM 1931 N GLN B 93 2.533 -24.953 -20.628 1.00 36.07 N +ATOM 1932 CA GLN B 93 1.114 -24.871 -20.309 1.00 36.07 C +ATOM 1933 C GLN B 93 0.985 -23.798 -19.236 1.00 36.07 C +ATOM 1934 O GLN B 93 1.079 -24.073 -18.041 1.00 36.07 O +ATOM 1935 CB GLN B 93 0.586 -26.217 -19.805 1.00115.19 C +ATOM 1936 CG GLN B 93 1.428 -26.870 -18.727 1.00115.19 C +ATOM 1937 CD GLN B 93 0.808 -28.152 -18.207 1.00115.19 C +ATOM 1938 OE1 GLN B 93 1.421 -28.881 -17.427 1.00115.19 O +ATOM 1939 NE2 GLN B 93 -0.419 -28.432 -18.634 1.00115.19 N +ATOM 1940 N LEU B 94 0.793 -22.565 -19.684 1.00 28.49 N +ATOM 1941 CA LEU B 94 0.680 -21.424 -18.784 1.00 28.49 C +ATOM 1942 C LEU B 94 -0.390 -21.596 -17.709 1.00 28.49 C +ATOM 1943 O LEU B 94 -1.512 -22.007 -17.986 1.00 28.49 O +ATOM 1944 CB LEU B 94 0.413 -20.154 -19.598 1.00 30.62 C +ATOM 1945 CG LEU B 94 1.478 -19.833 -20.655 1.00 30.62 C +ATOM 1946 CD1 LEU B 94 1.129 -18.534 -21.378 1.00 30.62 C +ATOM 1947 CD2 LEU B 94 2.843 -19.721 -19.982 1.00 30.62 C +ATOM 1948 N ASP B 95 -0.029 -21.283 -16.473 1.00 32.32 N +ATOM 1949 CA ASP B 95 -0.965 -21.399 -15.365 1.00 32.32 C +ATOM 1950 C ASP B 95 -1.412 -20.020 -14.895 1.00 32.32 C +ATOM 1951 O ASP B 95 -0.627 -19.264 -14.323 1.00 32.32 O +ATOM 1952 CB ASP B 95 -0.320 -22.163 -14.212 1.00 28.62 C +ATOM 1953 CG ASP B 95 -1.150 -22.106 -12.946 1.00 28.62 C +ATOM 1954 OD1 ASP B 95 -2.394 -22.127 -13.057 1.00 28.62 O +ATOM 1955 OD2 ASP B 95 -0.561 -22.051 -11.846 1.00 28.62 O +ATOM 1956 N ASP B 96 -2.675 -19.690 -15.140 1.00 27.41 N +ATOM 1957 CA ASP B 96 -3.187 -18.391 -14.732 1.00 27.41 C +ATOM 1958 C ASP B 96 -3.282 -18.220 -13.214 1.00 27.41 C +ATOM 1959 O ASP B 96 -3.248 -17.098 -12.710 1.00 27.41 O +ATOM 1960 CB ASP B 96 -4.536 -18.111 -15.401 1.00 24.34 C +ATOM 1961 CG ASP B 96 -5.528 -19.259 -15.262 1.00 24.34 C +ATOM 1962 OD1 ASP B 96 -5.155 -20.347 -14.776 1.00 24.34 O +ATOM 1963 OD2 ASP B 96 -6.696 -19.060 -15.661 1.00 24.34 O +ATOM 1964 N GLY B 97 -3.384 -19.327 -12.487 1.00 26.47 N +ATOM 1965 CA GLY B 97 -3.451 -19.246 -11.040 1.00 26.47 C +ATOM 1966 C GLY B 97 -2.135 -18.688 -10.524 1.00 26.47 C +ATOM 1967 O GLY B 97 -2.106 -17.765 -9.700 1.00 26.47 O +ATOM 1968 N SER B 98 -1.038 -19.255 -11.016 1.00 24.97 N +ATOM 1969 CA SER B 98 0.291 -18.812 -10.635 1.00 24.97 C +ATOM 1970 C SER B 98 0.518 -17.366 -11.070 1.00 24.97 C +ATOM 1971 O SER B 98 1.065 -16.564 -10.315 1.00 24.97 O +ATOM 1972 CB SER B 98 1.353 -19.714 -11.272 1.00 22.87 C +ATOM 1973 OG SER B 98 1.398 -20.979 -10.625 1.00 22.87 O +ATOM 1974 N ALA B 99 0.100 -17.038 -12.288 1.00 17.55 N +ATOM 1975 CA ALA B 99 0.267 -15.684 -12.809 1.00 17.55 C +ATOM 1976 C ALA B 99 -0.517 -14.708 -11.936 1.00 17.55 C +ATOM 1977 O ALA B 99 -0.087 -13.579 -11.696 1.00 17.55 O +ATOM 1978 CB ALA B 99 -0.223 -15.610 -14.257 1.00 17.04 C +ATOM 1979 N PHE B 100 -1.677 -15.154 -11.469 1.00 19.09 N +ATOM 1980 CA PHE B 100 -2.519 -14.336 -10.610 1.00 19.09 C +ATOM 1981 C PHE B 100 -1.733 -13.993 -9.349 1.00 19.09 C +ATOM 1982 O PHE B 100 -1.632 -12.829 -8.955 1.00 19.09 O +ATOM 1983 CB PHE B 100 -3.778 -15.123 -10.231 1.00 22.98 C +ATOM 1984 CG PHE B 100 -4.692 -14.409 -9.265 1.00 22.98 C +ATOM 1985 CD1 PHE B 100 -5.747 -13.634 -9.731 1.00 22.98 C +ATOM 1986 CD2 PHE B 100 -4.519 -14.551 -7.890 1.00 22.98 C +ATOM 1987 CE1 PHE B 100 -6.622 -13.013 -8.842 1.00 22.98 C +ATOM 1988 CE2 PHE B 100 -5.390 -13.933 -6.988 1.00 22.98 C +ATOM 1989 CZ PHE B 100 -6.443 -13.163 -7.466 1.00 22.98 C +ATOM 1990 N GLU B 101 -1.165 -15.021 -8.731 1.00 19.67 N +ATOM 1991 CA GLU B 101 -0.409 -14.855 -7.499 1.00 19.67 C +ATOM 1992 C GLU B 101 0.809 -13.966 -7.689 1.00 19.67 C +ATOM 1993 O GLU B 101 1.174 -13.211 -6.793 1.00 19.67 O +ATOM 1994 CB GLU B 101 0.001 -16.221 -6.961 1.00 34.06 C +ATOM 1995 CG GLU B 101 -1.184 -17.143 -6.760 1.00 34.06 C +ATOM 1996 CD GLU B 101 -0.782 -18.514 -6.266 1.00 34.06 C +ATOM 1997 OE1 GLU B 101 0.138 -19.111 -6.858 1.00 34.06 O +ATOM 1998 OE2 GLU B 101 -1.390 -18.997 -5.291 1.00 34.06 O +ATOM 1999 N ILE B 102 1.437 -14.050 -8.854 1.00 17.56 N +ATOM 2000 CA ILE B 102 2.595 -13.212 -9.127 1.00 17.56 C +ATOM 2001 C ILE B 102 2.137 -11.758 -9.132 1.00 17.56 C +ATOM 2002 O ILE B 102 2.781 -10.902 -8.536 1.00 17.56 O +ATOM 2003 CB ILE B 102 3.231 -13.567 -10.482 1.00 21.77 C +ATOM 2004 CG1 ILE B 102 3.802 -14.986 -10.412 1.00 21.77 C +ATOM 2005 CG2 ILE B 102 4.317 -12.555 -10.835 1.00 21.77 C +ATOM 2006 CD1 ILE B 102 4.453 -15.465 -11.696 1.00 21.77 C +ATOM 2007 N GLY B 103 1.019 -11.485 -9.804 1.00 17.53 N +ATOM 2008 CA GLY B 103 0.498 -10.126 -9.845 1.00 17.53 C +ATOM 2009 C GLY B 103 0.114 -9.620 -8.460 1.00 17.53 C +ATOM 2010 O GLY B 103 0.402 -8.479 -8.089 1.00 17.53 O +ATOM 2011 N PHE B 104 -0.537 -10.488 -7.691 1.00 18.32 N +ATOM 2012 CA PHE B 104 -0.976 -10.168 -6.340 1.00 18.32 C +ATOM 2013 C PHE B 104 0.242 -9.828 -5.476 1.00 18.32 C +ATOM 2014 O PHE B 104 0.243 -8.833 -4.748 1.00 18.32 O +ATOM 2015 CB PHE B 104 -1.715 -11.372 -5.739 1.00 21.74 C +ATOM 2016 CG PHE B 104 -2.575 -11.038 -4.543 1.00 21.74 C +ATOM 2017 CD1 PHE B 104 -3.942 -10.842 -4.691 1.00 21.74 C +ATOM 2018 CD2 PHE B 104 -2.013 -10.916 -3.274 1.00 21.74 C +ATOM 2019 CE1 PHE B 104 -4.751 -10.527 -3.589 1.00 21.74 C +ATOM 2020 CE2 PHE B 104 -2.800 -10.601 -2.166 1.00 21.74 C +ATOM 2021 CZ PHE B 104 -4.179 -10.404 -2.322 1.00 21.74 C +ATOM 2022 N MET B 105 1.283 -10.652 -5.559 1.00 20.82 N +ATOM 2023 CA MET B 105 2.480 -10.419 -4.761 1.00 20.82 C +ATOM 2024 C MET B 105 3.220 -9.150 -5.143 1.00 20.82 C +ATOM 2025 O MET B 105 3.710 -8.430 -4.272 1.00 20.82 O +ATOM 2026 CB MET B 105 3.428 -11.626 -4.835 1.00 20.44 C +ATOM 2027 CG MET B 105 2.920 -12.829 -4.046 1.00 20.44 C +ATOM 2028 SD MET B 105 4.160 -14.113 -3.769 1.00 20.44 S +ATOM 2029 CE MET B 105 4.884 -13.572 -2.200 1.00 20.44 C +ATOM 2030 N ARG B 106 3.298 -8.862 -6.439 1.00 15.49 N +ATOM 2031 CA ARG B 106 3.983 -7.656 -6.864 1.00 15.49 C +ATOM 2032 C ARG B 106 3.211 -6.419 -6.430 1.00 15.49 C +ATOM 2033 O ARG B 106 3.802 -5.382 -6.139 1.00 15.49 O +ATOM 2034 CB ARG B 106 4.198 -7.670 -8.378 1.00 14.99 C +ATOM 2035 CG ARG B 106 5.164 -8.765 -8.793 1.00 14.99 C +ATOM 2036 CD ARG B 106 6.486 -8.605 -8.027 1.00 14.99 C +ATOM 2037 NE ARG B 106 7.211 -7.428 -8.488 1.00 14.99 N +ATOM 2038 CZ ARG B 106 7.814 -6.552 -7.697 1.00 14.99 C +ATOM 2039 NH1 ARG B 106 7.781 -6.705 -6.373 1.00 14.99 N +ATOM 2040 NH2 ARG B 106 8.468 -5.527 -8.235 1.00 14.99 N +ATOM 2041 N ALA B 107 1.893 -6.525 -6.373 1.00 18.63 N +ATOM 2042 CA ALA B 107 1.098 -5.381 -5.951 1.00 18.63 C +ATOM 2043 C ALA B 107 1.379 -5.114 -4.469 1.00 18.63 C +ATOM 2044 O ALA B 107 1.219 -3.995 -3.993 1.00 18.63 O +ATOM 2045 CB ALA B 107 -0.383 -5.649 -6.179 1.00 17.16 C +ATOM 2046 N MET B 108 1.806 -6.147 -3.747 1.00 18.53 N +ATOM 2047 CA MET B 108 2.129 -6.006 -2.328 1.00 18.53 C +ATOM 2048 C MET B 108 3.593 -5.595 -2.186 1.00 18.53 C +ATOM 2049 O MET B 108 4.100 -5.463 -1.073 1.00 18.53 O +ATOM 2050 CB MET B 108 1.910 -7.327 -1.582 1.00 34.56 C +ATOM 2051 CG MET B 108 0.471 -7.798 -1.527 1.00 34.56 C +ATOM 2052 SD MET B 108 0.294 -9.302 -0.528 1.00 34.56 S +ATOM 2053 CE MET B 108 -0.038 -8.582 1.104 1.00 34.56 C +ATOM 2054 N HIS B 109 4.258 -5.412 -3.328 1.00 19.90 N +ATOM 2055 CA HIS B 109 5.667 -5.020 -3.382 1.00 19.90 C +ATOM 2056 C HIS B 109 6.620 -6.102 -2.922 1.00 19.90 C +ATOM 2057 O HIS B 109 7.775 -5.821 -2.586 1.00 19.90 O +ATOM 2058 CB HIS B 109 5.911 -3.764 -2.549 1.00 18.78 C +ATOM 2059 CG HIS B 109 5.136 -2.577 -3.022 1.00 18.78 C +ATOM 2060 ND1 HIS B 109 5.342 -2.002 -4.257 1.00 18.78 N +ATOM 2061 CD2 HIS B 109 4.153 -1.860 -2.429 1.00 18.78 C +ATOM 2062 CE1 HIS B 109 4.520 -0.979 -4.404 1.00 18.78 C +ATOM 2063 NE2 HIS B 109 3.788 -0.873 -3.310 1.00 18.78 N +ATOM 2064 N LYS B 110 6.150 -7.343 -2.906 1.00 19.73 N +ATOM 2065 CA LYS B 110 7.014 -8.439 -2.490 1.00 19.73 C +ATOM 2066 C LYS B 110 7.827 -8.967 -3.668 1.00 19.73 C +ATOM 2067 O LYS B 110 7.373 -8.954 -4.812 1.00 19.73 O +ATOM 2068 CB LYS B 110 6.184 -9.566 -1.875 1.00 25.10 C +ATOM 2069 CG LYS B 110 5.452 -9.140 -0.622 1.00 25.10 C +ATOM 2070 CD LYS B 110 4.780 -10.309 0.070 1.00 25.10 C +ATOM 2071 CE LYS B 110 4.036 -9.822 1.304 1.00 25.10 C +ATOM 2072 NZ LYS B 110 3.615 -10.928 2.193 1.00 25.10 N +ATOM 2073 N PRO B 111 9.054 -9.422 -3.401 1.00 21.19 N +ATOM 2074 CA PRO B 111 9.893 -9.948 -4.479 1.00 21.19 C +ATOM 2075 C PRO B 111 9.307 -11.247 -5.031 1.00 21.19 C +ATOM 2076 O PRO B 111 8.692 -12.016 -4.291 1.00 21.19 O +ATOM 2077 CB PRO B 111 11.230 -10.180 -3.789 1.00 18.82 C +ATOM 2078 CG PRO B 111 10.814 -10.530 -2.375 1.00 18.82 C +ATOM 2079 CD PRO B 111 9.746 -9.499 -2.102 1.00 18.82 C +ATOM 2080 N VAL B 112 9.486 -11.476 -6.329 1.00 19.00 N +ATOM 2081 CA VAL B 112 8.989 -12.701 -6.952 1.00 19.00 C +ATOM 2082 C VAL B 112 10.109 -13.373 -7.742 1.00 19.00 C +ATOM 2083 O VAL B 112 10.692 -12.773 -8.647 1.00 19.00 O +ATOM 2084 CB VAL B 112 7.799 -12.425 -7.905 1.00 18.36 C +ATOM 2085 CG1 VAL B 112 7.420 -13.706 -8.658 1.00 18.36 C +ATOM 2086 CG2 VAL B 112 6.592 -11.933 -7.106 1.00 18.36 C +ATOM 2087 N ILE B 113 10.412 -14.614 -7.374 1.00 25.89 N +ATOM 2088 CA ILE B 113 11.447 -15.402 -8.038 1.00 25.89 C +ATOM 2089 C ILE B 113 10.750 -16.302 -9.059 1.00 25.89 C +ATOM 2090 O ILE B 113 9.970 -17.181 -8.686 1.00 25.89 O +ATOM 2091 CB ILE B 113 12.200 -16.333 -7.044 1.00 28.04 C +ATOM 2092 CG1 ILE B 113 12.680 -15.549 -5.819 1.00 28.04 C +ATOM 2093 CG2 ILE B 113 13.364 -17.017 -7.752 1.00 28.04 C +ATOM 2094 CD1 ILE B 113 13.666 -14.472 -6.112 1.00 28.04 C +ATOM 2095 N LEU B 114 11.016 -16.075 -10.341 1.00 20.26 N +ATOM 2096 CA LEU B 114 10.417 -16.895 -11.384 1.00 20.26 C +ATOM 2097 C LEU B 114 11.358 -18.050 -11.700 1.00 20.26 C +ATOM 2098 O LEU B 114 12.552 -17.841 -11.904 1.00 20.26 O +ATOM 2099 CB LEU B 114 10.189 -16.079 -12.655 1.00 22.59 C +ATOM 2100 CG LEU B 114 9.311 -16.794 -13.690 1.00 22.59 C +ATOM 2101 CD1 LEU B 114 7.868 -16.821 -13.174 1.00 22.59 C +ATOM 2102 CD2 LEU B 114 9.385 -16.089 -15.034 1.00 22.59 C +ATOM 2103 N VAL B 115 10.822 -19.268 -11.715 1.00 20.54 N +ATOM 2104 CA VAL B 115 11.605 -20.460 -12.039 1.00 20.54 C +ATOM 2105 C VAL B 115 10.891 -21.082 -13.238 1.00 20.54 C +ATOM 2106 O VAL B 115 10.045 -21.961 -13.079 1.00 20.54 O +ATOM 2107 CB VAL B 115 11.629 -21.471 -10.860 1.00 21.32 C +ATOM 2108 CG1 VAL B 115 12.566 -22.637 -11.186 1.00 21.32 C +ATOM 2109 CG2 VAL B 115 12.076 -20.775 -9.578 1.00 21.32 C +ATOM 2110 N PRO B 116 11.207 -20.605 -14.457 1.00 24.53 N +ATOM 2111 CA PRO B 116 10.600 -21.094 -15.699 1.00 24.53 C +ATOM 2112 C PRO B 116 11.034 -22.490 -16.106 1.00 24.53 C +ATOM 2113 O PRO B 116 12.201 -22.854 -15.975 1.00 24.53 O +ATOM 2114 CB PRO B 116 11.013 -20.040 -16.723 1.00 23.31 C +ATOM 2115 CG PRO B 116 12.351 -19.642 -16.245 1.00 23.31 C +ATOM 2116 CD PRO B 116 12.156 -19.516 -14.745 1.00 23.31 C +ATOM 2117 N PHE B 117 10.070 -23.255 -16.606 1.00 25.88 N +ATOM 2118 CA PHE B 117 10.295 -24.626 -17.049 1.00 25.88 C +ATOM 2119 C PHE B 117 9.655 -24.835 -18.412 1.00 25.88 C +ATOM 2120 O PHE B 117 8.539 -24.374 -18.662 1.00 25.88 O +ATOM 2121 CB PHE B 117 9.666 -25.615 -16.064 1.00 28.38 C +ATOM 2122 CG PHE B 117 10.394 -25.728 -14.761 1.00 28.38 C +ATOM 2123 CD1 PHE B 117 11.508 -26.555 -14.641 1.00 28.38 C +ATOM 2124 CD2 PHE B 117 9.955 -25.021 -13.642 1.00 28.38 C +ATOM 2125 CE1 PHE B 117 12.177 -26.681 -13.418 1.00 28.38 C +ATOM 2126 CE2 PHE B 117 10.615 -25.136 -12.415 1.00 28.38 C +ATOM 2127 CZ PHE B 117 11.727 -25.969 -12.301 1.00 28.38 C +ATOM 2128 N THR B 118 10.367 -25.538 -19.284 1.00 30.53 N +ATOM 2129 CA THR B 118 9.873 -25.854 -20.611 1.00 30.53 C +ATOM 2130 C THR B 118 10.390 -27.228 -21.004 1.00 30.53 C +ATOM 2131 O THR B 118 11.523 -27.586 -20.680 1.00 30.53 O +ATOM 2132 CB THR B 118 10.346 -24.840 -21.672 1.00 28.88 C +ATOM 2133 OG1 THR B 118 9.813 -25.211 -22.949 1.00 35.09 O +ATOM 2134 CG2 THR B 118 11.864 -24.808 -21.752 1.00 35.09 C +ATOM 2135 N GLU B 119 9.547 -27.995 -21.686 1.00 45.13 N +ATOM 2136 CA GLU B 119 9.916 -29.327 -22.145 1.00 45.13 C +ATOM 2137 C GLU B 119 10.328 -29.227 -23.612 1.00 45.13 C +ATOM 2138 O GLU B 119 10.685 -30.223 -24.237 1.00 45.13 O +ATOM 2139 CB GLU B 119 8.738 -30.291 -21.985 1.00 24.36 C +ATOM 2140 N HIS B 120 10.263 -28.013 -24.154 1.00 29.95 N +ATOM 2141 CA HIS B 120 10.646 -27.763 -25.539 1.00 29.95 C +ATOM 2142 C HIS B 120 11.693 -26.663 -25.559 1.00 29.95 C +ATOM 2143 O HIS B 120 11.432 -25.553 -26.027 1.00 29.95 O +ATOM 2144 CB HIS B 120 9.439 -27.337 -26.371 1.00 38.13 C +ATOM 2145 CG HIS B 120 8.351 -28.360 -26.422 1.00 48.79 C +ATOM 2146 ND1 HIS B 120 7.563 -28.662 -25.332 1.00 48.79 N +ATOM 2147 CD2 HIS B 120 7.923 -29.156 -27.429 1.00 48.79 C +ATOM 2148 CE1 HIS B 120 6.695 -29.599 -25.666 1.00 48.79 C +ATOM 2149 NE2 HIS B 120 6.892 -29.916 -26.934 1.00 48.79 N +ATOM 2150 N PRO B 121 12.900 -26.963 -25.047 1.00 40.80 N +ATOM 2151 CA PRO B 121 14.030 -26.033 -24.976 1.00 40.80 C +ATOM 2152 C PRO B 121 14.432 -25.463 -26.325 1.00 40.80 C +ATOM 2153 O PRO B 121 15.080 -24.424 -26.391 1.00 40.80 O +ATOM 2154 CB PRO B 121 15.145 -26.886 -24.373 1.00 48.27 C +ATOM 2155 CG PRO B 121 14.407 -27.884 -23.549 1.00 43.77 C +ATOM 2156 CD PRO B 121 13.270 -28.264 -24.461 1.00 43.77 C +ATOM 2157 N GLU B 122 14.054 -26.148 -27.398 1.00 30.01 N +ATOM 2158 CA GLU B 122 14.401 -25.702 -28.741 1.00 30.01 C +ATOM 2159 C GLU B 122 13.484 -24.586 -29.229 1.00 30.01 C +ATOM 2160 O GLU B 122 13.869 -23.779 -30.075 1.00 30.01 O +ATOM 2161 CB GLU B 122 14.347 -26.874 -29.730 1.00 41.95 C +ATOM 2162 CG GLU B 122 12.951 -27.220 -30.256 1.00 29.26 C +ATOM 2163 CD GLU B 122 12.104 -28.022 -29.279 1.00 29.26 C +ATOM 2164 OE1 GLU B 122 12.509 -28.188 -28.112 1.00 29.26 O +ATOM 2165 OE2 GLU B 122 11.021 -28.487 -29.690 1.00 29.26 O +ATOM 2166 N LYS B 123 12.271 -24.535 -28.692 1.00 24.31 N +ATOM 2167 CA LYS B 123 11.326 -23.516 -29.106 1.00 24.31 C +ATOM 2168 C LYS B 123 11.732 -22.096 -28.732 1.00 24.31 C +ATOM 2169 O LYS B 123 12.559 -21.865 -27.849 1.00 24.31 O +ATOM 2170 CB LYS B 123 9.937 -23.821 -28.545 1.00 73.59 C +ATOM 2171 CG LYS B 123 9.273 -25.022 -29.195 1.00 44.97 C +ATOM 2172 CD LYS B 123 7.820 -25.141 -28.775 1.00 44.97 C +ATOM 2173 CE LYS B 123 7.133 -26.298 -29.485 1.00 44.97 C +ATOM 2174 NZ LYS B 123 5.669 -26.327 -29.208 1.00 44.97 N +ATOM 2175 N GLU B 124 11.126 -21.153 -29.436 1.00 25.77 N +ATOM 2176 CA GLU B 124 11.361 -19.736 -29.231 1.00 25.77 C +ATOM 2177 C GLU B 124 11.163 -19.356 -27.762 1.00 25.77 C +ATOM 2178 O GLU B 124 10.257 -19.855 -27.089 1.00 25.77 O +ATOM 2179 CB GLU B 124 10.398 -18.956 -30.119 1.00 42.41 C +ATOM 2180 CG GLU B 124 10.209 -17.510 -29.756 1.00 44.98 C +ATOM 2181 CD GLU B 124 9.102 -16.873 -30.573 1.00 44.98 C +ATOM 2182 OE1 GLU B 124 8.010 -17.476 -30.652 1.00 44.98 O +ATOM 2183 OE2 GLU B 124 9.317 -15.775 -31.131 1.00 44.98 O +ATOM 2184 N LYS B 125 12.034 -18.491 -27.259 1.00 24.66 N +ATOM 2185 CA LYS B 125 11.930 -18.043 -25.877 1.00 24.66 C +ATOM 2186 C LYS B 125 11.091 -16.775 -25.855 1.00 24.66 C +ATOM 2187 O LYS B 125 11.515 -15.732 -26.349 1.00 24.66 O +ATOM 2188 CB LYS B 125 13.319 -17.765 -25.297 1.00 92.46 C +ATOM 2189 CG LYS B 125 14.202 -18.999 -25.192 1.00 68.88 C +ATOM 2190 CD LYS B 125 15.590 -18.659 -24.657 1.00 68.88 C +ATOM 2191 CE LYS B 125 15.533 -18.122 -23.234 1.00 68.88 C +ATOM 2192 NZ LYS B 125 16.889 -17.813 -22.702 1.00 68.88 N +ATOM 2193 N LYS B 126 9.893 -16.877 -25.297 1.00 24.72 N +ATOM 2194 CA LYS B 126 8.993 -15.733 -25.218 1.00 24.72 C +ATOM 2195 C LYS B 126 8.311 -15.657 -23.869 1.00 24.72 C +ATOM 2196 O LYS B 126 8.074 -16.670 -23.212 1.00 24.72 O +ATOM 2197 CB LYS B 126 7.930 -15.789 -26.316 1.00 60.43 C +ATOM 2198 CG LYS B 126 8.471 -15.490 -27.697 1.00 48.21 C +ATOM 2199 CD LYS B 126 7.368 -15.106 -28.679 1.00 48.21 C +ATOM 2200 CE LYS B 126 6.798 -13.732 -28.370 1.00 48.21 C +ATOM 2201 NZ LYS B 126 5.680 -13.399 -29.281 1.00 48.21 N +ATOM 2202 N MET B 127 7.972 -14.444 -23.463 1.00 22.07 N +ATOM 2203 CA MET B 127 7.335 -14.262 -22.176 1.00 22.07 C +ATOM 2204 C MET B 127 6.429 -13.051 -22.211 1.00 22.07 C +ATOM 2205 O MET B 127 6.751 -12.037 -22.827 1.00 22.07 O +ATOM 2206 CB MET B 127 8.395 -14.090 -21.090 1.00 23.83 C +ATOM 2207 CG MET B 127 7.848 -14.169 -19.666 1.00 23.83 C +ATOM 2208 SD MET B 127 9.167 -14.007 -18.455 1.00 23.83 S +ATOM 2209 CE MET B 127 9.993 -15.605 -18.646 1.00 23.83 C +ATOM 2210 N ASN B 128 5.276 -13.177 -21.574 1.00 19.80 N +ATOM 2211 CA ASN B 128 4.341 -12.070 -21.519 1.00 19.80 C +ATOM 2212 C ASN B 128 5.068 -10.943 -20.792 1.00 19.80 C +ATOM 2213 O ASN B 128 5.765 -11.186 -19.808 1.00 19.80 O +ATOM 2214 CB ASN B 128 3.090 -12.468 -20.735 1.00 22.91 C +ATOM 2215 CG ASN B 128 1.964 -11.473 -20.905 1.00 22.91 C +ATOM 2216 OD1 ASN B 128 1.008 -11.720 -21.650 1.00 22.91 O +ATOM 2217 ND2 ASN B 128 2.076 -10.332 -20.233 1.00 22.91 N +ATOM 2218 N LEU B 129 4.915 -9.722 -21.288 1.00 23.07 N +ATOM 2219 CA LEU B 129 5.559 -8.558 -20.687 1.00 23.07 C +ATOM 2220 C LEU B 129 5.300 -8.432 -19.186 1.00 23.07 C +ATOM 2221 O LEU B 129 6.216 -8.132 -18.415 1.00 23.07 O +ATOM 2222 CB LEU B 129 5.079 -7.283 -21.385 1.00 18.12 C +ATOM 2223 CG LEU B 129 5.524 -5.942 -20.786 1.00 18.12 C +ATOM 2224 CD1 LEU B 129 7.008 -5.738 -21.037 1.00 18.12 C +ATOM 2225 CD2 LEU B 129 4.716 -4.806 -21.412 1.00 18.12 C +ATOM 2226 N MET B 130 4.057 -8.659 -18.769 1.00 20.20 N +ATOM 2227 CA MET B 130 3.703 -8.530 -17.355 1.00 20.20 C +ATOM 2228 C MET B 130 4.511 -9.465 -16.478 1.00 20.20 C +ATOM 2229 O MET B 130 4.891 -9.109 -15.353 1.00 20.20 O +ATOM 2230 CB MET B 130 2.213 -8.796 -17.141 1.00 24.10 C +ATOM 2231 CG MET B 130 1.316 -7.987 -18.053 1.00 24.10 C +ATOM 2232 SD MET B 130 1.795 -6.256 -18.141 1.00 24.10 S +ATOM 2233 CE MET B 130 1.050 -5.607 -16.632 1.00 24.10 C +ATOM 2234 N ILE B 131 4.780 -10.663 -16.980 1.00 17.43 N +ATOM 2235 CA ILE B 131 5.557 -11.610 -16.203 1.00 17.43 C +ATOM 2236 C ILE B 131 7.026 -11.196 -16.239 1.00 17.43 C +ATOM 2237 O ILE B 131 7.692 -11.146 -15.203 1.00 17.43 O +ATOM 2238 CB ILE B 131 5.420 -13.052 -16.756 1.00 25.09 C +ATOM 2239 CG1 ILE B 131 3.953 -13.491 -16.722 1.00 25.09 C +ATOM 2240 CG2 ILE B 131 6.279 -14.006 -15.939 1.00 25.09 C +ATOM 2241 CD1 ILE B 131 3.287 -13.334 -15.352 1.00 25.09 C +ATOM 2242 N ALA B 132 7.518 -10.885 -17.438 1.00 25.63 N +ATOM 2243 CA ALA B 132 8.913 -10.492 -17.632 1.00 25.63 C +ATOM 2244 C ALA B 132 9.304 -9.241 -16.869 1.00 25.63 C +ATOM 2245 O ALA B 132 10.462 -9.077 -16.500 1.00 25.63 O +ATOM 2246 CB ALA B 132 9.201 -10.288 -19.117 1.00 19.78 C +ATOM 2247 N GLN B 133 8.347 -8.350 -16.644 1.00 19.49 N +ATOM 2248 CA GLN B 133 8.642 -7.116 -15.928 1.00 19.49 C +ATOM 2249 C GLN B 133 8.252 -7.232 -14.454 1.00 19.49 C +ATOM 2250 O GLN B 133 8.925 -6.682 -13.585 1.00 19.49 O +ATOM 2251 CB GLN B 133 7.905 -5.945 -16.589 1.00 20.32 C +ATOM 2252 CG GLN B 133 8.748 -4.684 -16.778 1.00 20.32 C +ATOM 2253 CD GLN B 133 10.047 -4.953 -17.532 1.00 20.32 C +ATOM 2254 OE1 GLN B 133 10.139 -5.887 -18.333 1.00 20.32 O +ATOM 2255 NE2 GLN B 133 11.054 -4.120 -17.285 1.00 20.32 N +ATOM 2256 N GLY B 134 7.168 -7.953 -14.176 1.00 22.84 N +ATOM 2257 CA GLY B 134 6.721 -8.115 -12.803 1.00 22.84 C +ATOM 2258 C GLY B 134 7.701 -8.895 -11.943 1.00 22.84 C +ATOM 2259 O GLY B 134 7.965 -8.536 -10.792 1.00 22.84 O +ATOM 2260 N VAL B 135 8.234 -9.976 -12.502 1.00 19.10 N +ATOM 2261 CA VAL B 135 9.195 -10.822 -11.802 1.00 19.10 C +ATOM 2262 C VAL B 135 10.417 -9.989 -11.431 1.00 19.10 C +ATOM 2263 O VAL B 135 10.849 -9.133 -12.202 1.00 19.10 O +ATOM 2264 CB VAL B 135 9.608 -12.019 -12.700 1.00 29.40 C +ATOM 2265 CG1 VAL B 135 10.863 -12.676 -12.171 1.00 29.40 C +ATOM 2266 CG2 VAL B 135 8.466 -13.032 -12.753 1.00 29.40 C +ATOM 2267 N THR B 136 10.972 -10.230 -10.248 1.00 18.19 N +ATOM 2268 CA THR B 136 12.127 -9.459 -9.812 1.00 18.19 C +ATOM 2269 C THR B 136 13.418 -10.261 -9.960 1.00 18.19 C +ATOM 2270 O THR B 136 14.503 -9.693 -10.096 1.00 18.19 O +ATOM 2271 CB THR B 136 11.936 -8.967 -8.348 1.00 17.69 C +ATOM 2272 OG1 THR B 136 11.797 -10.088 -7.462 1.00 17.69 O +ATOM 2273 CG2 THR B 136 10.667 -8.094 -8.251 1.00 17.69 C +ATOM 2274 N THR B 137 13.290 -11.580 -9.955 1.00 26.20 N +ATOM 2275 CA THR B 137 14.441 -12.459 -10.104 1.00 26.20 C +ATOM 2276 C THR B 137 14.071 -13.717 -10.866 1.00 26.20 C +ATOM 2277 O THR B 137 13.110 -14.401 -10.520 1.00 26.20 O +ATOM 2278 CB THR B 137 14.986 -12.918 -8.759 1.00 19.48 C +ATOM 2279 OG1 THR B 137 15.398 -11.782 -7.996 1.00 19.48 O +ATOM 2280 CG2 THR B 137 16.168 -13.875 -8.969 1.00 19.48 C +ATOM 2281 N ILE B 138 14.835 -14.023 -11.906 1.00 21.03 N +ATOM 2282 CA ILE B 138 14.577 -15.231 -12.663 1.00 21.03 C +ATOM 2283 C ILE B 138 15.698 -16.237 -12.428 1.00 21.03 C +ATOM 2284 O ILE B 138 16.879 -15.894 -12.441 1.00 21.03 O +ATOM 2285 CB ILE B 138 14.450 -14.956 -14.192 1.00 24.10 C +ATOM 2286 CG1 ILE B 138 14.322 -16.288 -14.953 1.00 24.10 C +ATOM 2287 CG2 ILE B 138 15.656 -14.183 -14.694 1.00 24.10 C +ATOM 2288 CD1 ILE B 138 13.877 -16.147 -16.405 1.00 24.10 C +ATOM 2289 N ILE B 139 15.306 -17.479 -12.187 1.00 19.63 N +ATOM 2290 CA ILE B 139 16.247 -18.572 -11.993 1.00 19.63 C +ATOM 2291 C ILE B 139 15.701 -19.675 -12.890 1.00 19.63 C +ATOM 2292 O ILE B 139 14.697 -20.315 -12.563 1.00 19.63 O +ATOM 2293 CB ILE B 139 16.268 -19.062 -10.543 1.00 34.36 C +ATOM 2294 CG1 ILE B 139 16.738 -17.937 -9.617 1.00 34.36 C +ATOM 2295 CG2 ILE B 139 17.193 -20.260 -10.423 1.00 34.36 C +ATOM 2296 CD1 ILE B 139 16.741 -18.312 -8.133 1.00 34.36 C +ATOM 2297 N ASP B 140 16.358 -19.881 -14.028 1.00 24.22 N +ATOM 2298 CA ASP B 140 15.922 -20.882 -14.995 1.00 24.22 C +ATOM 2299 C ASP B 140 15.709 -22.245 -14.355 1.00 24.22 C +ATOM 2300 O ASP B 140 16.637 -22.841 -13.812 1.00 24.22 O +ATOM 2301 CB ASP B 140 16.942 -20.994 -16.134 1.00 30.54 C +ATOM 2302 CG ASP B 140 16.402 -21.762 -17.321 1.00 30.54 C +ATOM 2303 OD1 ASP B 140 16.914 -22.859 -17.611 1.00 30.54 O +ATOM 2304 OD2 ASP B 140 15.455 -21.267 -17.962 1.00 30.54 O +ATOM 2305 N GLY B 141 14.478 -22.731 -14.414 1.00 26.71 N +ATOM 2306 CA GLY B 141 14.184 -24.025 -13.831 1.00 26.71 C +ATOM 2307 C GLY B 141 14.925 -25.145 -14.535 1.00 26.71 C +ATOM 2308 O GLY B 141 15.342 -26.115 -13.907 1.00 26.71 O +ATOM 2309 N ASN B 142 15.102 -24.995 -15.842 1.00 34.91 N +ATOM 2310 CA ASN B 142 15.778 -25.995 -16.658 1.00 34.91 C +ATOM 2311 C ASN B 142 17.287 -26.074 -16.484 1.00 34.91 C +ATOM 2312 O ASN B 142 17.873 -27.144 -16.614 1.00 34.91 O +ATOM 2313 CB ASN B 142 15.474 -25.745 -18.138 1.00 39.76 C +ATOM 2314 CG ASN B 142 14.083 -26.181 -18.529 1.00 39.76 C +ATOM 2315 OD1 ASN B 142 13.777 -27.370 -18.528 1.00 39.76 O +ATOM 2316 ND2 ASN B 142 13.230 -25.222 -18.862 1.00 39.76 N +ATOM 2317 N THR B 143 17.916 -24.948 -16.180 1.00 33.64 N +ATOM 2318 CA THR B 143 19.366 -24.912 -16.062 1.00 33.64 C +ATOM 2319 C THR B 143 19.939 -24.548 -14.698 1.00 33.64 C +ATOM 2320 O THR B 143 21.049 -24.959 -14.362 1.00 33.64 O +ATOM 2321 CB THR B 143 19.943 -23.928 -17.111 1.00 40.65 C +ATOM 2322 OG1 THR B 143 19.693 -24.439 -18.427 1.00 37.98 O +ATOM 2323 CG2 THR B 143 21.440 -23.736 -16.918 1.00 37.98 C +ATOM 2324 N GLU B 144 19.185 -23.796 -13.906 1.00 31.58 N +ATOM 2325 CA GLU B 144 19.681 -23.352 -12.610 1.00 31.58 C +ATOM 2326 C GLU B 144 18.762 -23.702 -11.461 1.00 31.58 C +ATOM 2327 O GLU B 144 18.773 -23.025 -10.434 1.00 31.58 O +ATOM 2328 CB GLU B 144 19.864 -21.838 -12.631 1.00 87.11 C +ATOM 2329 CG GLU B 144 20.393 -21.307 -13.939 1.00 38.20 C +ATOM 2330 CD GLU B 144 20.253 -19.802 -14.048 1.00 38.20 C +ATOM 2331 OE1 GLU B 144 19.107 -19.303 -13.990 1.00 38.20 O +ATOM 2332 OE2 GLU B 144 21.289 -19.121 -14.190 1.00 38.20 O +ATOM 2333 N PHE B 145 17.966 -24.748 -11.627 1.00 32.03 N +ATOM 2334 CA PHE B 145 17.037 -25.151 -10.585 1.00 32.03 C +ATOM 2335 C PHE B 145 17.744 -25.237 -9.238 1.00 32.03 C +ATOM 2336 O PHE B 145 17.218 -24.777 -8.221 1.00 32.03 O +ATOM 2337 CB PHE B 145 16.413 -26.504 -10.931 1.00 86.56 C +ATOM 2338 CG PHE B 145 15.140 -26.793 -10.188 1.00 32.69 C +ATOM 2339 CD1 PHE B 145 14.579 -25.845 -9.334 1.00 32.69 C +ATOM 2340 CD2 PHE B 145 14.480 -28.005 -10.363 1.00 32.69 C +ATOM 2341 CE1 PHE B 145 13.383 -26.099 -8.669 1.00 32.69 C +ATOM 2342 CE2 PHE B 145 13.282 -28.270 -9.703 1.00 32.69 C +ATOM 2343 CZ PHE B 145 12.730 -27.316 -8.854 1.00 32.69 C +ATOM 2344 N GLU B 146 18.946 -25.807 -9.250 1.00 33.26 N +ATOM 2345 CA GLU B 146 19.752 -25.992 -8.048 1.00 33.26 C +ATOM 2346 C GLU B 146 19.976 -24.734 -7.217 1.00 33.26 C +ATOM 2347 O GLU B 146 20.108 -24.809 -5.994 1.00 33.26 O +ATOM 2348 CB GLU B 146 21.093 -26.595 -8.425 1.00 30.01 C +ATOM 2349 N LYS B 147 20.036 -23.583 -7.877 1.00 29.36 N +ATOM 2350 CA LYS B 147 20.261 -22.322 -7.177 1.00 29.36 C +ATOM 2351 C LYS B 147 19.284 -22.045 -6.034 1.00 29.36 C +ATOM 2352 O LYS B 147 19.626 -21.353 -5.081 1.00 29.36 O +ATOM 2353 CB LYS B 147 20.244 -21.164 -8.177 1.00 52.34 C +ATOM 2354 CG LYS B 147 21.436 -21.174 -9.118 1.00 52.34 C +ATOM 2355 CD LYS B 147 21.416 -19.993 -10.068 1.00 52.34 C +ATOM 2356 CE LYS B 147 22.647 -19.995 -10.965 1.00 52.34 C +ATOM 2357 NZ LYS B 147 22.634 -18.865 -11.935 1.00 52.34 N +ATOM 2358 N LEU B 148 18.071 -22.579 -6.117 1.00 28.55 N +ATOM 2359 CA LEU B 148 17.102 -22.359 -5.051 1.00 28.55 C +ATOM 2360 C LEU B 148 17.682 -22.751 -3.694 1.00 28.55 C +ATOM 2361 O LEU B 148 17.211 -22.301 -2.648 1.00 28.55 O +ATOM 2362 CB LEU B 148 15.825 -23.167 -5.305 1.00 23.53 C +ATOM 2363 CG LEU B 148 14.860 -22.617 -6.356 1.00 23.53 C +ATOM 2364 CD1 LEU B 148 13.565 -23.416 -6.328 1.00 23.53 C +ATOM 2365 CD2 LEU B 148 14.570 -21.152 -6.063 1.00 23.53 C +ATOM 2366 N ALA B 149 18.715 -23.588 -3.720 1.00 35.42 N +ATOM 2367 CA ALA B 149 19.345 -24.059 -2.495 1.00 35.42 C +ATOM 2368 C ALA B 149 20.342 -23.074 -1.904 1.00 35.42 C +ATOM 2369 O ALA B 149 20.562 -23.070 -0.693 1.00 35.42 O +ATOM 2370 CB ALA B 149 20.026 -25.394 -2.753 1.00 41.31 C +ATOM 2371 N ASP B 150 20.934 -22.239 -2.757 1.00 38.48 N +ATOM 2372 CA ASP B 150 21.934 -21.263 -2.321 1.00 38.48 C +ATOM 2373 C ASP B 150 21.404 -19.834 -2.240 1.00 38.48 C +ATOM 2374 O ASP B 150 21.906 -19.019 -1.472 1.00 38.48 O +ATOM 2375 CB ASP B 150 23.134 -21.283 -3.274 1.00 64.16 C +ATOM 2376 CG ASP B 150 23.637 -22.684 -3.551 1.00 64.16 C +ATOM 2377 OD1 ASP B 150 23.869 -23.436 -2.579 1.00 64.16 O +ATOM 2378 OD2 ASP B 150 23.806 -23.032 -4.741 1.00 64.16 O +ATOM 2379 N TYR B 151 20.399 -19.534 -3.051 1.00 25.84 N +ATOM 2380 CA TYR B 151 19.804 -18.202 -3.089 1.00 25.84 C +ATOM 2381 C TYR B 151 19.534 -17.639 -1.690 1.00 25.84 C +ATOM 2382 O TYR B 151 18.878 -18.276 -0.871 1.00 25.84 O +ATOM 2383 CB TYR B 151 18.497 -18.250 -3.882 1.00 25.93 C +ATOM 2384 CG TYR B 151 17.943 -16.889 -4.233 1.00 25.93 C +ATOM 2385 CD1 TYR B 151 18.570 -16.081 -5.186 1.00 25.93 C +ATOM 2386 CD2 TYR B 151 16.788 -16.407 -3.613 1.00 25.93 C +ATOM 2387 CE1 TYR B 151 18.058 -14.824 -5.514 1.00 25.93 C +ATOM 2388 CE2 TYR B 151 16.270 -15.156 -3.934 1.00 25.93 C +ATOM 2389 CZ TYR B 151 16.906 -14.370 -4.882 1.00 25.93 C +ATOM 2390 OH TYR B 151 16.378 -13.138 -5.197 1.00 25.93 O +ATOM 2391 N ASN B 152 20.042 -16.442 -1.418 1.00 27.38 N +ATOM 2392 CA ASN B 152 19.824 -15.818 -0.114 1.00 27.38 C +ATOM 2393 C ASN B 152 18.414 -15.236 -0.046 1.00 27.38 C +ATOM 2394 O ASN B 152 18.153 -14.155 -0.572 1.00 27.38 O +ATOM 2395 CB ASN B 152 20.844 -14.702 0.135 1.00 30.11 C +ATOM 2396 CG ASN B 152 20.681 -14.059 1.506 1.00 30.11 C +ATOM 2397 OD1 ASN B 152 19.747 -14.373 2.244 1.00 30.11 O +ATOM 2398 ND2 ASN B 152 21.588 -13.150 1.847 1.00 30.11 N +ATOM 2399 N PHE B 153 17.507 -15.956 0.603 1.00 21.21 N +ATOM 2400 CA PHE B 153 16.139 -15.489 0.723 1.00 21.21 C +ATOM 2401 C PHE B 153 15.926 -14.436 1.806 1.00 21.21 C +ATOM 2402 O PHE B 153 14.804 -13.966 1.995 1.00 21.21 O +ATOM 2403 CB PHE B 153 15.197 -16.677 0.923 1.00 23.47 C +ATOM 2404 CG PHE B 153 14.889 -17.414 -0.356 1.00 23.47 C +ATOM 2405 CD1 PHE B 153 14.052 -16.847 -1.311 1.00 23.47 C +ATOM 2406 CD2 PHE B 153 15.467 -18.651 -0.624 1.00 23.47 C +ATOM 2407 CE1 PHE B 153 13.797 -17.499 -2.512 1.00 23.47 C +ATOM 2408 CE2 PHE B 153 15.216 -19.312 -1.831 1.00 23.47 C +ATOM 2409 CZ PHE B 153 14.382 -18.735 -2.771 1.00 23.47 C +ATOM 2410 N ASN B 154 16.990 -14.064 2.514 1.00 27.05 N +ATOM 2411 CA ASN B 154 16.882 -13.027 3.539 1.00 27.05 C +ATOM 2412 C ASN B 154 16.856 -11.669 2.850 1.00 27.05 C +ATOM 2413 O ASN B 154 16.394 -10.687 3.419 1.00 27.05 O +ATOM 2414 CB ASN B 154 18.091 -13.017 4.477 1.00 20.91 C +ATOM 2415 CG ASN B 154 18.200 -14.258 5.315 1.00 20.91 C +ATOM 2416 OD1 ASN B 154 17.299 -14.592 6.082 1.00 20.91 O +ATOM 2417 ND2 ASN B 154 19.320 -14.950 5.182 1.00 20.91 N +ATOM 2418 N GLU B 155 17.375 -11.615 1.627 1.00 24.14 N +ATOM 2419 CA GLU B 155 17.441 -10.353 0.903 1.00 24.14 C +ATOM 2420 C GLU B 155 16.894 -10.409 -0.523 1.00 24.14 C +ATOM 2421 O GLU B 155 16.578 -9.375 -1.103 1.00 24.14 O +ATOM 2422 CB GLU B 155 18.892 -9.853 0.899 1.00 27.49 C +ATOM 2423 CG GLU B 155 19.659 -10.210 2.177 1.00 27.49 C +ATOM 2424 CD GLU B 155 20.879 -9.343 2.426 1.00 27.49 C +ATOM 2425 OE1 GLU B 155 21.541 -8.945 1.449 1.00 27.49 O +ATOM 2426 OE2 GLU B 155 21.186 -9.073 3.609 1.00 27.49 O +ATOM 2427 N CYS B 156 16.792 -11.614 -1.081 1.00 23.22 N +ATOM 2428 CA CYS B 156 16.277 -11.820 -2.433 1.00 23.22 C +ATOM 2429 C CYS B 156 16.854 -10.889 -3.486 1.00 23.22 C +ATOM 2430 O CYS B 156 16.125 -10.093 -4.079 1.00 23.22 O +ATOM 2431 CB CYS B 156 14.755 -11.687 -2.457 1.00 24.41 C +ATOM 2432 SG CYS B 156 13.917 -12.910 -1.464 1.00 24.41 S +ATOM 2433 N PRO B 157 18.169 -10.979 -3.742 1.00 28.86 N +ATOM 2434 CA PRO B 157 18.774 -10.108 -4.752 1.00 28.86 C +ATOM 2435 C PRO B 157 18.047 -10.271 -6.087 1.00 28.86 C +ATOM 2436 O PRO B 157 17.725 -11.391 -6.504 1.00 28.86 O +ATOM 2437 CB PRO B 157 20.225 -10.584 -4.790 1.00 29.68 C +ATOM 2438 CG PRO B 157 20.124 -12.028 -4.376 1.00 29.68 C +ATOM 2439 CD PRO B 157 19.145 -11.961 -3.239 1.00 29.68 C +ATOM 2440 N SER B 158 17.789 -9.157 -6.757 1.00 21.39 N +ATOM 2441 CA SER B 158 17.065 -9.197 -8.020 1.00 21.39 C +ATOM 2442 C SER B 158 17.888 -9.658 -9.220 1.00 21.39 C +ATOM 2443 O SER B 158 19.116 -9.602 -9.215 1.00 21.39 O +ATOM 2444 CB SER B 158 16.483 -7.822 -8.317 1.00 30.02 C +ATOM 2445 OG SER B 158 17.522 -6.940 -8.670 1.00 30.02 O +ATOM 2446 N ASN B 159 17.189 -10.118 -10.253 1.00 19.18 N +ATOM 2447 CA ASN B 159 17.832 -10.571 -11.480 1.00 19.18 C +ATOM 2448 C ASN B 159 16.771 -10.502 -12.564 1.00 19.18 C +ATOM 2449 O ASN B 159 16.046 -11.468 -12.806 1.00 19.18 O +ATOM 2450 CB ASN B 159 18.363 -12.002 -11.323 1.00 26.72 C +ATOM 2451 CG ASN B 159 19.138 -12.474 -12.545 1.00 26.72 C +ATOM 2452 OD1 ASN B 159 19.952 -11.734 -13.102 1.00 26.72 O +ATOM 2453 ND2 ASN B 159 18.890 -13.712 -12.964 1.00 26.72 N +ATOM 2454 N PRO B 160 16.658 -9.335 -13.217 1.00 18.42 N +ATOM 2455 CA PRO B 160 15.700 -9.042 -14.288 1.00 18.42 C +ATOM 2456 C PRO B 160 15.688 -10.042 -15.435 1.00 18.42 C +ATOM 2457 O PRO B 160 16.734 -10.522 -15.874 1.00 18.42 O +ATOM 2458 CB PRO B 160 16.121 -7.646 -14.755 1.00 20.70 C +ATOM 2459 CG PRO B 160 16.659 -7.032 -13.493 1.00 20.70 C +ATOM 2460 CD PRO B 160 17.500 -8.155 -12.943 1.00 20.70 C +ATOM 2461 N VAL B 161 14.486 -10.345 -15.915 1.00 20.14 N +ATOM 2462 CA VAL B 161 14.320 -11.266 -17.028 1.00 20.14 C +ATOM 2463 C VAL B 161 14.907 -10.606 -18.266 1.00 20.14 C +ATOM 2464 O VAL B 161 14.701 -9.416 -18.509 1.00 20.14 O +ATOM 2465 CB VAL B 161 12.826 -11.568 -17.291 1.00 18.18 C +ATOM 2466 CG1 VAL B 161 12.676 -12.428 -18.544 1.00 18.18 C +ATOM 2467 CG2 VAL B 161 12.217 -12.268 -16.078 1.00 18.18 C +ATOM 2468 N ARG B 162 15.653 -11.383 -19.038 1.00 23.28 N +ATOM 2469 CA ARG B 162 16.268 -10.890 -20.264 1.00 23.28 C +ATOM 2470 C ARG B 162 16.448 -12.079 -21.205 1.00 23.28 C +ATOM 2471 O ARG B 162 16.448 -13.225 -20.757 1.00 23.28 O +ATOM 2472 CB ARG B 162 17.624 -10.247 -19.949 1.00 76.81 C +ATOM 2473 CG ARG B 162 17.518 -8.887 -19.270 1.00 76.81 C +ATOM 2474 CD ARG B 162 18.859 -8.396 -18.745 1.00 76.81 C +ATOM 2475 NE ARG B 162 19.983 -9.141 -19.302 1.00 76.81 N +ATOM 2476 CZ ARG B 162 21.259 -8.796 -19.154 1.00 76.81 C +ATOM 2477 NH1 ARG B 162 21.582 -7.707 -18.470 1.00 76.81 N +ATOM 2478 NH2 ARG B 162 22.216 -9.551 -19.679 1.00 76.81 N +ATOM 2479 N GLY B 163 16.579 -11.811 -22.501 1.00 34.81 N +ATOM 2480 CA GLY B 163 16.769 -12.894 -23.454 1.00 34.81 C +ATOM 2481 C GLY B 163 15.486 -13.535 -23.952 1.00 34.81 C +ATOM 2482 O GLY B 163 15.519 -14.465 -24.760 1.00 34.81 O +ATOM 2483 N TYR B 164 14.353 -13.042 -23.470 1.00 21.69 N +ATOM 2484 CA TYR B 164 13.052 -13.565 -23.876 1.00 21.69 C +ATOM 2485 C TYR B 164 12.358 -12.588 -24.804 1.00 21.69 C +ATOM 2486 O TYR B 164 12.285 -11.395 -24.509 1.00 21.69 O +ATOM 2487 CB TYR B 164 12.162 -13.789 -22.651 1.00 25.89 C +ATOM 2488 CG TYR B 164 12.438 -15.069 -21.903 1.00 25.89 C +ATOM 2489 CD1 TYR B 164 11.746 -16.244 -22.212 1.00 25.89 C +ATOM 2490 CD2 TYR B 164 13.391 -15.110 -20.886 1.00 25.89 C +ATOM 2491 CE1 TYR B 164 11.996 -17.423 -21.522 1.00 25.89 C +ATOM 2492 CE2 TYR B 164 13.650 -16.283 -20.194 1.00 25.89 C +ATOM 2493 CZ TYR B 164 12.950 -17.437 -20.516 1.00 25.89 C +ATOM 2494 OH TYR B 164 13.219 -18.602 -19.833 1.00 25.89 O +ATOM 2495 N GLY B 165 11.856 -13.088 -25.926 1.00 28.69 N +ATOM 2496 CA GLY B 165 11.145 -12.221 -26.844 1.00 28.69 C +ATOM 2497 C GLY B 165 9.865 -11.803 -26.143 1.00 28.69 C +ATOM 2498 O GLY B 165 9.350 -12.546 -25.303 1.00 28.69 O +ATOM 2499 N ILE B 166 9.351 -10.619 -26.463 1.00 26.39 N +ATOM 2500 CA ILE B 166 8.128 -10.146 -25.827 1.00 26.39 C +ATOM 2501 C ILE B 166 7.096 -9.694 -26.851 1.00 26.39 C +ATOM 2502 O ILE B 166 7.355 -8.803 -27.664 1.00 26.39 O +ATOM 2503 CB ILE B 166 8.427 -8.992 -24.849 1.00 26.94 C +ATOM 2504 CG1 ILE B 166 9.396 -9.479 -23.776 1.00 26.94 C +ATOM 2505 CG2 ILE B 166 7.135 -8.509 -24.189 1.00 26.94 C +ATOM 2506 CD1 ILE B 166 9.860 -8.403 -22.844 1.00 26.94 C +ATOM 2507 N TYR B 167 5.924 -10.318 -26.795 1.00 51.93 N +ATOM 2508 CA TYR B 167 4.828 -10.017 -27.709 1.00 51.93 C +ATOM 2509 C TYR B 167 3.932 -8.882 -27.212 1.00 51.93 C +ATOM 2510 O TYR B 167 4.189 -8.377 -26.099 1.00 51.93 O +ATOM 2511 CB TYR B 167 3.994 -11.282 -27.933 1.00112.27 C +ATOM 2512 CG TYR B 167 3.620 -12.018 -26.660 1.00112.27 C +ATOM 2513 CD1 TYR B 167 2.706 -11.477 -25.755 1.00112.27 C +ATOM 2514 CD2 TYR B 167 4.178 -13.262 -26.363 1.00112.27 C +ATOM 2515 CE1 TYR B 167 2.354 -12.159 -24.589 1.00112.27 C +ATOM 2516 CE2 TYR B 167 3.835 -13.951 -25.200 1.00112.27 C +ATOM 2517 CZ TYR B 167 2.922 -13.395 -24.320 1.00112.27 C +ATOM 2518 OH TYR B 167 2.574 -14.078 -23.176 1.00112.27 O +ATOM 2519 OXT TYR B 167 2.987 -8.512 -27.942 1.00135.33 O +TER 2520 TYR B 167 +HETATM 2521 O HOH _ 1 3.646 -9.632 -23.625 1.00 27.33 O +END diff --git a/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_hsd.pdb b/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_hsd.pdb new file mode 100644 index 00000000..50622d4e --- /dev/null +++ b/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_hsd.pdb @@ -0,0 +1,2522 @@ +ATOM 1 N MET A 1 -27.190 6.463 -4.700 1.00 45.42 N +ATOM 2 CA MET A 1 -26.456 5.468 -5.533 1.00 45.42 C +ATOM 3 C MET A 1 -26.287 5.964 -6.968 1.00 45.42 C +ATOM 4 O MET A 1 -25.293 5.652 -7.620 1.00 45.42 O +ATOM 5 CB MET A 1 -27.195 4.138 -5.527 1.00 67.24 C +ATOM 6 N LYS A 2 -27.259 6.729 -7.455 1.00 37.73 N +ATOM 7 CA LYS A 2 -27.207 7.265 -8.816 1.00 37.73 C +ATOM 8 C LYS A 2 -26.087 8.291 -8.943 1.00 37.73 C +ATOM 9 O LYS A 2 -26.072 9.304 -8.238 1.00 37.73 O +ATOM 10 CB LYS A 2 -28.543 7.901 -9.182 1.00 58.28 C +ATOM 11 N ALA A 3 -25.154 8.028 -9.855 1.00 32.59 N +ATOM 12 CA ALA A 3 -24.010 8.908 -10.067 1.00 32.59 C +ATOM 13 C ALA A 3 -24.371 10.239 -10.705 1.00 32.59 C +ATOM 14 O ALA A 3 -25.198 10.307 -11.617 1.00 32.59 O +ATOM 15 CB ALA A 3 -22.957 8.198 -10.915 1.00 17.85 C +ATOM 16 N VAL A 4 -23.738 11.299 -10.212 1.00 31.42 N +ATOM 17 CA VAL A 4 -23.952 12.641 -10.729 1.00 31.42 C +ATOM 18 C VAL A 4 -23.217 12.720 -12.056 1.00 31.42 C +ATOM 19 O VAL A 4 -23.630 13.434 -12.971 1.00 31.42 O +ATOM 20 CB VAL A 4 -23.390 13.702 -9.763 1.00 34.14 C +ATOM 21 CG1 VAL A 4 -23.450 15.079 -10.396 1.00 28.58 C +ATOM 22 CG2 VAL A 4 -24.178 13.680 -8.465 1.00 28.58 C +ATOM 23 N VAL A 5 -22.125 11.968 -12.150 1.00 33.35 N +ATOM 24 CA VAL A 5 -21.311 11.909 -13.358 1.00 33.35 C +ATOM 25 C VAL A 5 -20.739 10.501 -13.443 1.00 33.35 C +ATOM 26 O VAL A 5 -20.567 9.830 -12.423 1.00 33.35 O +ATOM 27 CB VAL A 5 -20.182 12.938 -13.293 1.00 27.89 C +ATOM 28 N PRO A 6 -20.450 10.021 -14.658 1.00 30.23 N +ATOM 29 CA PRO A 6 -19.895 8.670 -14.769 1.00 30.23 C +ATOM 30 C PRO A 6 -18.587 8.619 -13.987 1.00 30.23 C +ATOM 31 O PRO A 6 -17.758 9.523 -14.104 1.00 30.23 O +ATOM 32 CB PRO A 6 -19.662 8.510 -16.269 1.00 59.87 C +ATOM 33 CG PRO A 6 -20.671 9.432 -16.875 1.00 59.87 C +ATOM 34 CD PRO A 6 -20.590 10.641 -15.984 1.00 59.87 C +ATOM 35 N THR A 7 -18.410 7.578 -13.183 1.00 26.00 N +ATOM 36 CA THR A 7 -17.185 7.435 -12.401 1.00 26.00 C +ATOM 37 C THR A 7 -16.451 6.150 -12.768 1.00 26.00 C +ATOM 38 O THR A 7 -15.317 5.932 -12.347 1.00 26.00 O +ATOM 39 CB THR A 7 -17.477 7.418 -10.887 1.00 23.80 C +ATOM 40 OG1 THR A 7 -18.231 6.247 -10.557 1.00 23.80 O +ATOM 41 CG2 THR A 7 -18.264 8.652 -10.490 1.00 23.80 C +ATOM 42 N GLY A 8 -17.103 5.298 -13.553 1.00 24.48 N +ATOM 43 CA GLY A 8 -16.475 4.048 -13.952 1.00 24.48 C +ATOM 44 C GLY A 8 -15.232 4.250 -14.807 1.00 24.48 C +ATOM 45 O GLY A 8 -15.301 4.806 -15.901 1.00 24.48 O +ATOM 46 N LYS A 9 -14.087 3.819 -14.297 1.00 25.57 N +ATOM 47 CA LYS A 9 -12.835 3.923 -15.036 1.00 25.57 C +ATOM 48 C LYS A 9 -12.364 2.493 -15.224 1.00 25.57 C +ATOM 49 O LYS A 9 -11.908 1.826 -14.290 1.00 25.57 O +ATOM 50 CB LYS A 9 -11.813 4.778 -14.277 1.00 21.64 C +ATOM 51 CG LYS A 9 -12.190 6.261 -14.265 1.00 21.64 C +ATOM 52 CD LYS A 9 -11.107 7.153 -13.679 1.00 21.64 C +ATOM 53 CE LYS A 9 -10.864 6.857 -12.206 1.00 21.64 C +ATOM 54 NZ LYS A 9 -9.823 7.764 -11.643 1.00 21.64 N +ATOM 55 N ILE A 10 -12.511 2.036 -16.461 1.00 17.90 N +ATOM 56 CA ILE A 10 -12.204 0.673 -16.846 1.00 17.90 C +ATOM 57 C ILE A 10 -10.813 0.389 -17.373 1.00 17.90 C +ATOM 58 O ILE A 10 -10.303 1.114 -18.219 1.00 17.90 O +ATOM 59 CB ILE A 10 -13.160 0.201 -17.971 1.00 30.46 C +ATOM 60 CG1 ILE A 10 -14.609 0.273 -17.500 1.00 30.46 C +ATOM 61 CG2 ILE A 10 -12.784 -1.213 -18.419 1.00 30.46 C +ATOM 62 CD1 ILE A 10 -14.961 -0.777 -16.511 1.00 30.46 C +ATOM 63 N TYR A 11 -10.225 -0.694 -16.879 1.00 20.05 N +ATOM 64 CA TYR A 11 -8.950 -1.146 -17.388 1.00 20.05 C +ATOM 65 C TYR A 11 -9.399 -2.356 -18.189 1.00 20.05 C +ATOM 66 O TYR A 11 -9.766 -3.377 -17.616 1.00 20.05 O +ATOM 67 CB TYR A 11 -8.008 -1.623 -16.288 1.00 23.85 C +ATOM 68 CG TYR A 11 -6.703 -2.134 -16.856 1.00 23.85 C +ATOM 69 CD1 TYR A 11 -5.760 -1.249 -17.380 1.00 23.85 C +ATOM 70 CD2 TYR A 11 -6.421 -3.500 -16.899 1.00 23.85 C +ATOM 71 CE1 TYR A 11 -4.571 -1.707 -17.933 1.00 23.85 C +ATOM 72 CE2 TYR A 11 -5.230 -3.973 -17.449 1.00 23.85 C +ATOM 73 CZ TYR A 11 -4.315 -3.065 -17.963 1.00 23.85 C +ATOM 74 OH TYR A 11 -3.142 -3.504 -18.510 1.00 23.85 O +ATOM 75 N LEU A 12 -9.401 -2.234 -19.508 1.00 23.61 N +ATOM 76 CA LEU A 12 -9.819 -3.337 -20.359 1.00 23.61 C +ATOM 77 C LEU A 12 -8.613 -4.213 -20.658 1.00 23.61 C +ATOM 78 O LEU A 12 -7.865 -3.946 -21.591 1.00 23.61 O +ATOM 79 CB LEU A 12 -10.418 -2.798 -21.660 1.00 19.00 C +ATOM 80 CG LEU A 12 -11.039 -3.814 -22.629 1.00 19.00 C +ATOM 81 CD1 LEU A 12 -12.047 -4.705 -21.900 1.00 19.00 C +ATOM 82 CD2 LEU A 12 -11.723 -3.068 -23.765 1.00 19.00 C +ATOM 83 N GLY A 13 -8.422 -5.246 -19.846 1.00 28.21 N +ATOM 84 CA GLY A 13 -7.306 -6.153 -20.043 1.00 28.21 C +ATOM 85 C GLY A 13 -7.700 -7.270 -20.987 1.00 28.21 C +ATOM 86 O GLY A 13 -8.826 -7.773 -20.928 1.00 28.21 O +ATOM 87 N SER A 14 -6.779 -7.669 -21.855 1.00 27.22 N +ATOM 88 CA SER A 14 -7.074 -8.724 -22.806 1.00 27.22 C +ATOM 89 C SER A 14 -5.904 -9.094 -23.708 1.00 27.22 C +ATOM 90 O SER A 14 -5.039 -8.264 -24.000 1.00 27.22 O +ATOM 91 CB SER A 14 -8.256 -8.295 -23.682 1.00 39.07 C +ATOM 92 OG SER A 14 -8.321 -9.050 -24.877 1.00 39.07 O +ATOM 93 N PRO A 15 -5.846 -10.361 -24.142 1.00 29.35 N +ATOM 94 CA PRO A 15 -4.749 -10.750 -25.033 1.00 29.35 C +ATOM 95 C PRO A 15 -5.083 -10.006 -26.331 1.00 29.35 C +ATOM 96 O PRO A 15 -6.246 -9.683 -26.571 1.00 29.35 O +ATOM 97 CB PRO A 15 -4.944 -12.257 -25.198 1.00 55.51 C +ATOM 98 CG PRO A 15 -5.710 -12.659 -23.979 1.00 55.51 C +ATOM 99 CD PRO A 15 -6.676 -11.523 -23.789 1.00 55.51 C +ATOM 100 N PHE A 16 -4.092 -9.734 -27.167 1.00 31.32 N +ATOM 101 CA PHE A 16 -4.345 -9.013 -28.415 1.00 31.32 C +ATOM 102 C PHE A 16 -3.498 -9.658 -29.497 1.00 31.32 C +ATOM 103 O PHE A 16 -2.770 -8.985 -30.231 1.00 31.32 O +ATOM 104 CB PHE A 16 -3.947 -7.549 -28.255 1.00 36.87 C +ATOM 105 CG PHE A 16 -4.616 -6.630 -29.228 1.00 36.87 C +ATOM 106 CD1 PHE A 16 -6.004 -6.508 -29.239 1.00 36.87 C +ATOM 107 CD2 PHE A 16 -3.868 -5.871 -30.121 1.00 36.87 C +ATOM 108 CE1 PHE A 16 -6.635 -5.642 -30.124 1.00 36.87 C +ATOM 109 CE2 PHE A 16 -4.490 -5.001 -31.011 1.00 36.87 C +ATOM 110 CZ PHE A 16 -5.875 -4.886 -31.012 1.00 36.87 C +ATOM 111 N TYR A 17 -3.616 -10.973 -29.600 1.00 48.60 N +ATOM 112 CA TYR A 17 -2.814 -11.724 -30.544 1.00 48.60 C +ATOM 113 C TYR A 17 -3.609 -12.342 -31.690 1.00 48.60 C +ATOM 114 O TYR A 17 -3.480 -11.905 -32.831 1.00 48.60 O +ATOM 115 CB TYR A 17 -2.019 -12.774 -29.751 1.00 42.49 C +ATOM 116 CG TYR A 17 -1.479 -12.177 -28.451 1.00 19.81 C +ATOM 117 CD1 TYR A 17 -0.818 -10.943 -28.467 1.00 19.81 C +ATOM 118 CD2 TYR A 17 -1.703 -12.786 -27.205 1.00 19.81 C +ATOM 119 CE1 TYR A 17 -0.404 -10.315 -27.300 1.00 19.81 C +ATOM 120 CE2 TYR A 17 -1.279 -12.151 -26.009 1.00 19.81 C +ATOM 121 CZ TYR A 17 -0.630 -10.908 -26.079 1.00 19.81 C +ATOM 122 OH TYR A 17 -0.185 -10.232 -24.952 1.00 19.81 O +ATOM 123 N SER A 18 -4.430 -13.345 -31.402 1.00 41.89 N +ATOM 124 CA SER A 18 -5.221 -13.975 -32.461 1.00 41.89 C +ATOM 125 C SER A 18 -6.244 -12.976 -33.003 1.00 41.89 C +ATOM 126 O SER A 18 -6.532 -11.965 -32.360 1.00 41.89 O +ATOM 127 CB SER A 18 -5.945 -15.217 -31.930 1.00121.41 C +ATOM 128 OG SER A 18 -6.940 -14.871 -30.983 1.00 41.96 O +ATOM 129 N ASP A 19 -6.783 -13.245 -34.189 1.00 38.60 N +ATOM 130 CA ASP A 19 -7.779 -12.351 -34.767 1.00 38.60 C +ATOM 131 C ASP A 19 -9.050 -12.361 -33.923 1.00 38.60 C +ATOM 132 O ASP A 19 -9.742 -11.351 -33.807 1.00 38.60 O +ATOM 133 CB ASP A 19 -8.133 -12.766 -36.195 1.00 78.02 C +ATOM 134 CG ASP A 19 -7.008 -12.522 -37.170 1.00 63.61 C +ATOM 135 OD1 ASP A 19 -6.528 -11.373 -37.251 1.00 63.61 O +ATOM 136 OD2 ASP A 19 -6.605 -13.482 -37.859 1.00 63.61 O +ATOM 137 N ALA A 20 -9.358 -13.514 -33.343 1.00 32.00 N +ATOM 138 CA ALA A 20 -10.545 -13.643 -32.514 1.00 32.00 C +ATOM 139 C ALA A 20 -10.435 -12.705 -31.311 1.00 32.00 C +ATOM 140 O ALA A 20 -11.396 -12.024 -30.949 1.00 32.00 O +ATOM 141 CB ALA A 20 -10.701 -15.086 -32.048 1.00 20.85 C +ATOM 142 N GLN A 21 -9.256 -12.669 -30.700 1.00 33.49 N +ATOM 143 CA GLN A 21 -9.034 -11.809 -29.543 1.00 33.49 C +ATOM 144 C GLN A 21 -9.125 -10.350 -29.961 1.00 33.49 C +ATOM 145 O GLN A 21 -9.670 -9.514 -29.234 1.00 33.49 O +ATOM 146 CB GLN A 21 -7.663 -12.095 -28.931 1.00 23.45 C +ATOM 147 CG GLN A 21 -7.491 -13.527 -28.456 1.00 32.25 C +ATOM 148 CD GLN A 21 -6.095 -13.801 -27.935 1.00 32.25 C +ATOM 149 OE1 GLN A 21 -5.132 -13.154 -28.348 1.00 32.25 O +ATOM 150 NE2 GLN A 21 -5.976 -14.773 -27.035 1.00 32.25 N +ATOM 151 N ARG A 22 -8.599 -10.050 -31.143 1.00 26.31 N +ATOM 152 CA ARG A 22 -8.629 -8.689 -31.654 1.00 26.31 C +ATOM 153 C ARG A 22 -10.078 -8.277 -31.901 1.00 26.31 C +ATOM 154 O ARG A 22 -10.452 -7.125 -31.696 1.00 26.31 O +ATOM 155 CB ARG A 22 -7.821 -8.592 -32.943 1.00 50.56 C +ATOM 156 N GLU A 23 -10.896 -9.228 -32.333 1.00 33.69 N +ATOM 157 CA GLU A 23 -12.299 -8.944 -32.592 1.00 33.69 C +ATOM 158 C GLU A 23 -13.063 -8.678 -31.293 1.00 33.69 C +ATOM 159 O GLU A 23 -13.849 -7.737 -31.220 1.00 33.69 O +ATOM 160 CB GLU A 23 -12.931 -10.105 -33.361 1.00 87.99 C +ATOM 161 CG GLU A 23 -12.415 -10.220 -34.787 1.00 87.99 C +ATOM 162 CD GLU A 23 -12.911 -11.462 -35.496 1.00 87.99 C +ATOM 163 OE1 GLU A 23 -14.138 -11.689 -35.513 1.00 87.99 O +ATOM 164 OE2 GLU A 23 -12.071 -12.209 -36.042 1.00 87.99 O +ATOM 165 N ARG A 24 -12.824 -9.500 -30.273 1.00 31.51 N +ATOM 166 CA ARG A 24 -13.486 -9.334 -28.976 1.00 31.51 C +ATOM 167 C ARG A 24 -13.181 -7.957 -28.386 1.00 31.51 C +ATOM 168 O ARG A 24 -14.083 -7.245 -27.935 1.00 31.51 O +ATOM 169 CB ARG A 24 -13.011 -10.409 -28.000 1.00 34.80 C +ATOM 170 CG ARG A 24 -13.279 -11.822 -28.461 1.00 34.80 C +ATOM 171 CD ARG A 24 -12.562 -12.821 -27.584 1.00 34.80 C +ATOM 172 NE ARG A 24 -12.641 -14.167 -28.139 1.00 34.80 N +ATOM 173 CZ ARG A 24 -11.875 -15.178 -27.748 1.00 34.80 C +ATOM 174 NH1 ARG A 24 -10.967 -14.993 -26.795 1.00 34.80 N +ATOM 175 NH2 ARG A 24 -12.014 -16.371 -28.310 1.00 34.80 N +ATOM 176 N ALA A 25 -11.901 -7.595 -28.382 1.00 34.59 N +ATOM 177 CA ALA A 25 -11.476 -6.306 -27.855 1.00 34.59 C +ATOM 178 C ALA A 25 -12.189 -5.192 -28.611 1.00 34.59 C +ATOM 179 O ALA A 25 -12.627 -4.203 -28.018 1.00 34.59 O +ATOM 180 CB ALA A 25 -9.967 -6.156 -27.998 1.00 26.28 C +ATOM 181 N ALA A 26 -12.309 -5.361 -29.924 1.00 28.48 N +ATOM 182 CA ALA A 26 -12.975 -4.365 -30.757 1.00 28.48 C +ATOM 183 C ALA A 26 -14.442 -4.213 -30.347 1.00 28.48 C +ATOM 184 O ALA A 26 -14.958 -3.100 -30.247 1.00 28.48 O +ATOM 185 CB ALA A 26 -12.881 -4.764 -32.226 1.00 98.31 C +ATOM 186 N LYS A 27 -15.111 -5.338 -30.114 1.00 41.44 N +ATOM 187 CA LYS A 27 -16.513 -5.311 -29.717 1.00 41.44 C +ATOM 188 C LYS A 27 -16.656 -4.692 -28.329 1.00 41.44 C +ATOM 189 O LYS A 27 -17.452 -3.772 -28.128 1.00 41.44 O +ATOM 190 CB LYS A 27 -17.087 -6.722 -29.724 1.00 34.40 C +ATOM 191 N ALA A 28 -15.870 -5.193 -27.381 1.00 29.02 N +ATOM 192 CA ALA A 28 -15.907 -4.697 -26.005 1.00 29.02 C +ATOM 193 C ALA A 28 -15.850 -3.181 -25.958 1.00 29.02 C +ATOM 194 O ALA A 28 -16.664 -2.539 -25.288 1.00 29.02 O +ATOM 195 CB ALA A 28 -14.749 -5.290 -25.204 1.00 28.90 C +ATOM 196 N LYS A 29 -14.887 -2.609 -26.673 1.00 39.43 N +ATOM 197 CA LYS A 29 -14.727 -1.161 -26.715 1.00 39.43 C +ATOM 198 C LYS A 29 -16.025 -0.507 -27.182 1.00 39.43 C +ATOM 199 O LYS A 29 -16.513 0.440 -26.565 1.00 39.43 O +ATOM 200 CB LYS A 29 -13.572 -0.790 -27.653 1.00 38.69 C +ATOM 201 CG LYS A 29 -12.234 -1.391 -27.235 1.00 38.69 C +ATOM 202 CD LYS A 29 -11.171 -1.282 -28.320 1.00 38.69 C +ATOM 203 CE LYS A 29 -10.473 0.067 -28.303 1.00 38.69 C +ATOM 204 NZ LYS A 29 -11.431 1.191 -28.477 1.00 38.69 N +ATOM 205 N GLU A 30 -16.583 -1.023 -28.273 1.00 42.68 N +ATOM 206 CA GLU A 30 -17.829 -0.498 -28.813 1.00 42.68 C +ATOM 207 C GLU A 30 -18.934 -0.604 -27.762 1.00 42.68 C +ATOM 208 O GLU A 30 -19.668 0.353 -27.524 1.00 42.68 O +ATOM 209 CB GLU A 30 -18.221 -1.269 -30.072 1.00 74.10 C +ATOM 210 N LEU A 31 -19.045 -1.771 -27.133 1.00 43.75 N +ATOM 211 CA LEU A 31 -20.056 -1.989 -26.107 1.00 43.75 C +ATOM 212 C LEU A 31 -19.872 -1.052 -24.914 1.00 43.75 C +ATOM 213 O LEU A 31 -20.811 -0.362 -24.513 1.00 43.75 O +ATOM 214 CB LEU A 31 -20.030 -3.445 -25.635 1.00 28.82 C +ATOM 215 CG LEU A 31 -20.601 -4.458 -26.635 1.00 28.82 C +ATOM 216 CD1 LEU A 31 -20.371 -5.877 -26.132 1.00 28.82 C +ATOM 217 CD2 LEU A 31 -22.097 -4.191 -26.837 1.00 28.82 C +ATOM 218 N LEU A 32 -18.665 -1.025 -24.353 1.00 30.48 N +ATOM 219 CA LEU A 32 -18.378 -0.160 -23.214 1.00 30.48 C +ATOM 220 C LEU A 32 -18.656 1.301 -23.566 1.00 30.48 C +ATOM 221 O LEU A 32 -19.082 2.091 -22.716 1.00 30.48 O +ATOM 222 CB LEU A 32 -16.913 -0.323 -22.789 1.00 24.82 C +ATOM 223 CG LEU A 32 -16.536 -1.672 -22.168 1.00 24.82 C +ATOM 224 CD1 LEU A 32 -15.022 -1.741 -21.983 1.00 24.82 C +ATOM 225 CD2 LEU A 32 -17.257 -1.861 -20.832 1.00 24.82 C +ATOM 226 N ALA A 33 -18.430 1.650 -24.830 1.00 44.08 N +ATOM 227 CA ALA A 33 -18.634 3.015 -25.305 1.00 44.08 C +ATOM 228 C ALA A 33 -20.084 3.475 -25.194 1.00 44.08 C +ATOM 229 O ALA A 33 -20.367 4.670 -25.269 1.00 44.08 O +ATOM 230 CB ALA A 33 -18.165 3.134 -26.751 1.00 50.48 C +ATOM 231 N LYS A 34 -20.999 2.531 -25.018 1.00 45.47 N +ATOM 232 CA LYS A 34 -22.413 2.869 -24.910 1.00 45.47 C +ATOM 233 C LYS A 34 -22.891 2.869 -23.459 1.00 45.47 C +ATOM 234 O LYS A 34 -24.024 3.250 -23.169 1.00 45.47 O +ATOM 235 CB LYS A 34 -23.243 1.893 -25.738 1.00 47.38 C +ATOM 236 N ASN A 35 -22.023 2.445 -22.549 1.00 40.00 N +ATOM 237 CA ASN A 35 -22.382 2.397 -21.138 1.00 40.00 C +ATOM 238 C ASN A 35 -22.257 3.785 -20.514 1.00 40.00 C +ATOM 239 O ASN A 35 -21.163 4.348 -20.434 1.00 40.00 O +ATOM 240 CB ASN A 35 -21.479 1.407 -20.400 1.00 27.94 C +ATOM 241 CG ASN A 35 -22.073 0.951 -19.090 1.00 27.94 C +ATOM 242 OD1 ASN A 35 -22.540 1.768 -18.296 1.00 27.94 O +ATOM 243 ND2 ASN A 35 -22.055 -0.355 -18.849 1.00 27.94 N +ATOM 244 N PRO A 36 -23.385 4.357 -20.061 1.00 28.69 N +ATOM 245 CA PRO A 36 -23.417 5.684 -19.442 1.00 28.69 C +ATOM 246 C PRO A 36 -22.775 5.780 -18.058 1.00 28.69 C +ATOM 247 O PRO A 36 -22.673 6.872 -17.505 1.00 28.69 O +ATOM 248 CB PRO A 36 -24.908 6.001 -19.402 1.00 38.93 C +ATOM 249 CG PRO A 36 -25.508 4.655 -19.147 1.00 38.93 C +ATOM 250 CD PRO A 36 -24.741 3.777 -20.116 1.00 38.93 C +ATOM 251 N SER A 37 -22.347 4.651 -17.498 1.00 35.04 N +ATOM 252 CA SER A 37 -21.722 4.645 -16.170 1.00 35.04 C +ATOM 253 C SER A 37 -20.201 4.751 -16.262 1.00 35.04 C +ATOM 254 O SER A 37 -19.512 4.886 -15.248 1.00 35.04 O +ATOM 255 CB SER A 37 -22.072 3.359 -15.421 1.00 26.20 C +ATOM 256 OG SER A 37 -21.378 2.247 -15.970 1.00 26.20 O +ATOM 257 N ILE A 38 -19.691 4.691 -17.487 1.00 33.07 N +ATOM 258 CA ILE A 38 -18.258 4.748 -17.742 1.00 33.07 C +ATOM 259 C ILE A 38 -17.767 6.146 -18.082 1.00 33.07 C +ATOM 260 O ILE A 38 -18.351 6.834 -18.918 1.00 33.07 O +ATOM 261 CB ILE A 38 -17.883 3.814 -18.902 1.00 26.47 C +ATOM 262 CG1 ILE A 38 -18.311 2.385 -18.572 1.00 26.47 C +ATOM 263 CG2 ILE A 38 -16.384 3.895 -19.168 1.00 26.47 C +ATOM 264 CD1 ILE A 38 -18.072 1.382 -19.696 1.00 26.47 C +ATOM 265 N ALA A 39 -16.685 6.562 -17.432 1.00 24.13 N +ATOM 266 CA ALA A 39 -16.108 7.876 -17.685 1.00 24.13 C +ATOM 267 C ALA A 39 -14.878 7.718 -18.569 1.00 24.13 C +ATOM 268 O ALA A 39 -14.474 8.652 -19.270 1.00 24.13 O +ATOM 269 CB ALA A 39 -15.718 8.536 -16.373 1.00 29.36 C +ATOM 270 N HSD A 40 -14.290 6.527 -18.540 1.00 26.64 N +ATOM 271 CA HSD A 40 -13.086 6.262 -19.316 1.00 26.64 C +ATOM 272 C HSD A 40 -12.733 4.781 -19.394 1.00 26.64 C +ATOM 273 O HSD A 40 -12.989 4.014 -18.467 1.00 26.64 O +ATOM 274 CB HSD A 40 -11.913 7.049 -18.712 1.00 27.78 C +ATOM 275 CG HSD A 40 -10.584 6.740 -19.332 1.00 27.78 C +ATOM 276 ND1 HSD A 40 -9.775 5.716 -18.888 1.00 27.78 N +ATOM 277 CD2 HSD A 40 -9.926 7.318 -20.365 1.00 27.78 C +ATOM 278 CE1 HSD A 40 -8.675 5.679 -19.618 1.00 27.78 C +ATOM 279 NE2 HSD A 40 -8.741 6.641 -20.521 1.00 27.78 N +ATOM 280 N VAL A 41 -12.147 4.395 -20.522 1.00 21.97 N +ATOM 281 CA VAL A 41 -11.731 3.024 -20.756 1.00 21.97 C +ATOM 282 C VAL A 41 -10.285 3.040 -21.224 1.00 21.97 C +ATOM 283 O VAL A 41 -9.918 3.822 -22.104 1.00 21.97 O +ATOM 284 CB VAL A 41 -12.585 2.335 -21.855 1.00 19.30 C +ATOM 285 CG1 VAL A 41 -12.007 0.954 -22.169 1.00 19.30 C +ATOM 286 CG2 VAL A 41 -14.029 2.205 -21.395 1.00 19.30 C +ATOM 287 N PHE A 42 -9.465 2.186 -20.623 1.00 33.46 N +ATOM 288 CA PHE A 42 -8.069 2.098 -21.012 1.00 33.46 C +ATOM 289 C PHE A 42 -7.772 0.726 -21.589 1.00 33.46 C +ATOM 290 O PHE A 42 -7.974 -0.292 -20.925 1.00 33.46 O +ATOM 291 CB PHE A 42 -7.137 2.328 -19.823 1.00 27.59 C +ATOM 292 CG PHE A 42 -5.679 2.263 -20.190 1.00 27.59 C +ATOM 293 CD1 PHE A 42 -5.057 3.340 -20.815 1.00 27.59 C +ATOM 294 CD2 PHE A 42 -4.938 1.110 -19.955 1.00 27.59 C +ATOM 295 CE1 PHE A 42 -3.721 3.269 -21.201 1.00 27.59 C +ATOM 296 CE2 PHE A 42 -3.600 1.029 -20.338 1.00 27.59 C +ATOM 297 CZ PHE A 42 -2.994 2.110 -20.961 1.00 27.59 C +ATOM 298 N PHE A 43 -7.299 0.703 -22.829 1.00 20.57 N +ATOM 299 CA PHE A 43 -6.939 -0.550 -23.479 1.00 20.57 C +ATOM 300 C PHE A 43 -5.447 -0.424 -23.748 1.00 20.57 C +ATOM 301 O PHE A 43 -5.017 0.405 -24.553 1.00 20.57 O +ATOM 302 CB PHE A 43 -7.708 -0.738 -24.788 1.00 26.71 C +ATOM 303 CG PHE A 43 -7.499 -2.088 -25.417 1.00 26.71 C +ATOM 304 CD1 PHE A 43 -7.799 -3.249 -24.709 1.00 26.71 C +ATOM 305 CD2 PHE A 43 -6.987 -2.201 -26.708 1.00 26.71 C +ATOM 306 CE1 PHE A 43 -7.592 -4.508 -25.272 1.00 26.71 C +ATOM 307 CE2 PHE A 43 -6.777 -3.453 -27.283 1.00 26.71 C +ATOM 308 CZ PHE A 43 -7.079 -4.612 -26.563 1.00 26.71 C +ATOM 309 N PRO A 44 -4.637 -1.242 -23.064 1.00 27.51 N +ATOM 310 CA PRO A 44 -3.176 -1.251 -23.184 1.00 27.51 C +ATOM 311 C PRO A 44 -2.559 -1.300 -24.584 1.00 27.51 C +ATOM 312 O PRO A 44 -1.437 -0.829 -24.778 1.00 27.51 O +ATOM 313 CB PRO A 44 -2.764 -2.438 -22.312 1.00 36.66 C +ATOM 314 CG PRO A 44 -3.970 -3.323 -22.335 1.00 36.66 C +ATOM 315 CD PRO A 44 -5.096 -2.346 -22.205 1.00 36.66 C +ATOM 316 N PHE A 45 -3.279 -1.840 -25.562 1.00 26.99 N +ATOM 317 CA PHE A 45 -2.723 -1.923 -26.910 1.00 26.99 C +ATOM 318 C PHE A 45 -3.020 -0.745 -27.830 1.00 26.99 C +ATOM 319 O PHE A 45 -2.580 -0.735 -28.979 1.00 26.99 O +ATOM 320 CB PHE A 45 -3.141 -3.233 -27.579 1.00 36.76 C +ATOM 321 CG PHE A 45 -2.650 -4.454 -26.857 1.00 36.76 C +ATOM 322 CD1 PHE A 45 -3.471 -5.123 -25.956 1.00 36.76 C +ATOM 323 CD2 PHE A 45 -1.351 -4.910 -27.044 1.00 36.76 C +ATOM 324 CE1 PHE A 45 -3.006 -6.227 -25.250 1.00 36.76 C +ATOM 325 CE2 PHE A 45 -0.875 -6.016 -26.342 1.00 36.76 C +ATOM 326 CZ PHE A 45 -1.707 -6.675 -25.442 1.00 36.76 C +ATOM 327 N ASP A 46 -3.752 0.251 -27.341 1.00 35.00 N +ATOM 328 CA ASP A 46 -4.034 1.422 -28.170 1.00 35.00 C +ATOM 329 C ASP A 46 -2.775 2.275 -28.278 1.00 35.00 C +ATOM 330 O ASP A 46 -2.547 2.936 -29.292 1.00 35.00 O +ATOM 331 CB ASP A 46 -5.168 2.269 -27.582 1.00 30.36 C +ATOM 332 CG ASP A 46 -6.533 1.626 -27.753 1.00 30.36 C +ATOM 333 OD1 ASP A 46 -6.648 0.662 -28.544 1.00 30.36 O +ATOM 334 OD2 ASP A 46 -7.493 2.096 -27.104 1.00 30.36 O +ATOM 335 N GLY A 48 1.021 2.657 -28.120 1.00 27.70 N +ATOM 336 CA GLY A 48 2.143 2.176 -27.330 1.00 27.70 C +ATOM 337 C GLY A 48 3.223 3.220 -27.122 1.00 27.70 C +ATOM 338 O GLY A 48 3.072 4.375 -27.515 1.00 27.70 O +ATOM 339 N PHE A 49 4.317 2.810 -26.488 1.00 24.71 N +ATOM 340 CA PHE A 49 5.449 3.690 -26.229 1.00 24.71 C +ATOM 341 C PHE A 49 6.534 3.426 -27.270 1.00 24.71 C +ATOM 342 O PHE A 49 6.727 2.294 -27.718 1.00 24.71 O +ATOM 343 CB PHE A 49 6.007 3.421 -24.828 1.00 26.17 C +ATOM 344 CG PHE A 49 7.331 4.091 -24.548 1.00 26.17 C +ATOM 345 CD1 PHE A 49 7.385 5.390 -24.054 1.00 26.17 C +ATOM 346 CD2 PHE A 49 8.530 3.398 -24.731 1.00 26.17 C +ATOM 347 CE1 PHE A 49 8.613 5.990 -23.738 1.00 26.17 C +ATOM 348 CE2 PHE A 49 9.760 3.989 -24.419 1.00 26.17 C +ATOM 349 CZ PHE A 49 9.799 5.288 -23.919 1.00 26.17 C +ATOM 350 N THR A 50 7.242 4.479 -27.652 1.00 27.26 N +ATOM 351 CA THR A 50 8.310 4.348 -28.623 1.00 27.26 C +ATOM 352 C THR A 50 9.638 4.705 -27.988 1.00 27.26 C +ATOM 353 O THR A 50 9.829 5.819 -27.502 1.00 27.26 O +ATOM 354 CB THR A 50 8.090 5.264 -29.843 1.00 38.92 C +ATOM 355 OG1 THR A 50 6.935 4.826 -30.569 1.00 38.92 O +ATOM 356 CG2 THR A 50 9.301 5.225 -30.757 1.00 38.92 C +ATOM 357 N ASP A 51 10.550 3.741 -27.980 1.00 34.07 N +ATOM 358 CA ASP A 51 11.874 3.960 -27.426 1.00 34.07 C +ATOM 359 C ASP A 51 12.678 4.537 -28.586 1.00 34.07 C +ATOM 360 O ASP A 51 13.006 3.827 -29.534 1.00 34.07 O +ATOM 361 CB ASP A 51 12.482 2.634 -26.967 1.00 31.94 C +ATOM 362 CG ASP A 51 13.839 2.808 -26.310 1.00 31.94 C +ATOM 363 OD1 ASP A 51 14.491 3.846 -26.547 1.00 31.94 O +ATOM 364 OD2 ASP A 51 14.258 1.900 -25.564 1.00 31.94 O +ATOM 365 N PRO A 52 12.996 5.837 -28.528 1.00 36.23 N +ATOM 366 CA PRO A 52 13.761 6.461 -29.609 1.00 36.23 C +ATOM 367 C PRO A 52 15.116 5.797 -29.821 1.00 36.23 C +ATOM 368 O PRO A 52 15.709 5.910 -30.894 1.00 36.23 O +ATOM 369 CB PRO A 52 13.883 7.912 -29.147 1.00 39.22 C +ATOM 370 CG PRO A 52 13.934 7.779 -27.656 1.00 39.22 C +ATOM 371 CD PRO A 52 12.847 6.759 -27.388 1.00 39.22 C +ATOM 372 N ASP A 53 15.593 5.094 -28.798 1.00 38.43 N +ATOM 373 CA ASP A 53 16.884 4.419 -28.867 1.00 38.43 C +ATOM 374 C ASP A 53 16.773 2.953 -29.251 1.00 38.43 C +ATOM 375 O ASP A 53 17.761 2.223 -29.209 1.00 38.43 O +ATOM 376 CB ASP A 53 17.614 4.541 -27.529 1.00 63.91 C +ATOM 377 CG ASP A 53 17.965 5.974 -27.190 1.00 63.91 C +ATOM 378 OD1 ASP A 53 17.039 6.803 -27.060 1.00 63.91 O +ATOM 379 OD2 ASP A 53 19.169 6.271 -27.055 1.00 63.91 O +ATOM 380 N GLU A 54 15.573 2.520 -29.619 1.00 27.20 N +ATOM 381 CA GLU A 54 15.372 1.133 -30.017 1.00 27.20 C +ATOM 382 C GLU A 54 15.393 1.046 -31.545 1.00 27.20 C +ATOM 383 O GLU A 54 14.421 1.397 -32.210 1.00 27.20 O +ATOM 384 CB GLU A 54 14.040 0.611 -29.470 1.00 89.74 C +ATOM 385 CG GLU A 54 13.976 -0.903 -29.390 1.00 25.27 C +ATOM 386 CD GLU A 54 12.724 -1.416 -28.703 1.00 25.27 C +ATOM 387 OE1 GLU A 54 12.706 -2.601 -28.316 1.00 25.27 O +ATOM 388 OE2 GLU A 54 11.758 -0.642 -28.554 1.00 25.27 O +ATOM 389 N LYS A 55 16.512 0.584 -32.094 1.00 39.96 N +ATOM 390 CA LYS A 55 16.664 0.466 -33.541 1.00 39.96 C +ATOM 391 C LYS A 55 15.710 -0.568 -34.129 1.00 39.96 C +ATOM 392 O LYS A 55 15.570 -1.666 -33.594 1.00 39.96 O +ATOM 393 CB LYS A 55 18.108 0.104 -33.886 1.00 39.41 C +ATOM 394 N PRO A 57 13.017 -2.420 -33.722 1.00 39.24 N +ATOM 395 CA PRO A 57 12.229 -3.226 -32.787 1.00 39.24 C +ATOM 396 C PRO A 57 11.278 -4.162 -33.522 1.00 39.24 C +ATOM 397 O PRO A 57 10.647 -3.771 -34.500 1.00 39.24 O +ATOM 398 CB PRO A 57 11.484 -2.170 -31.979 1.00 53.51 C +ATOM 399 CG PRO A 57 11.221 -1.118 -33.007 1.00 53.51 C +ATOM 400 CD PRO A 57 12.549 -1.023 -33.729 1.00 53.51 C +ATOM 401 N GLU A 58 11.187 -5.400 -33.053 1.00 55.36 N +ATOM 402 CA GLU A 58 10.306 -6.381 -33.671 1.00 55.36 C +ATOM 403 C GLU A 58 9.345 -6.930 -32.635 1.00 55.36 C +ATOM 404 O GLU A 58 9.759 -7.376 -31.565 1.00 55.36 O +ATOM 405 CB GLU A 58 11.121 -7.524 -34.277 1.00 25.26 C +ATOM 406 N ILE A 59 8.057 -6.889 -32.946 1.00 32.62 N +ATOM 407 CA ILE A 59 7.066 -7.416 -32.025 1.00 32.62 C +ATOM 408 C ILE A 59 7.405 -8.882 -31.835 1.00 32.62 C +ATOM 409 O ILE A 59 7.584 -9.610 -32.810 1.00 32.62 O +ATOM 410 CB ILE A 59 5.637 -7.292 -32.596 1.00 53.46 C +ATOM 411 CG1 ILE A 59 5.290 -5.816 -32.807 1.00 53.46 C +ATOM 412 CG2 ILE A 59 4.639 -7.942 -31.644 1.00 53.46 C +ATOM 413 CD1 ILE A 59 3.902 -5.582 -33.368 1.00 53.46 C +ATOM 414 N GLY A 60 7.504 -9.312 -30.582 1.00 28.07 N +ATOM 415 CA GLY A 60 7.835 -10.696 -30.306 1.00 28.07 C +ATOM 416 C GLY A 60 9.333 -10.876 -30.175 1.00 28.07 C +ATOM 417 O GLY A 60 9.804 -11.913 -29.725 1.00 28.07 O +ATOM 418 N GLY A 61 10.088 -9.859 -30.566 1.00 24.57 N +ATOM 419 CA GLY A 61 11.532 -9.945 -30.467 1.00 24.57 C +ATOM 420 C GLY A 61 12.017 -9.433 -29.127 1.00 24.57 C +ATOM 421 O GLY A 61 11.223 -9.205 -28.210 1.00 24.57 O +ATOM 422 N ILE A 62 13.328 -9.266 -29.004 1.00 39.34 N +ATOM 423 CA ILE A 62 13.908 -8.761 -27.774 1.00 39.34 C +ATOM 424 C ILE A 62 13.647 -7.264 -27.755 1.00 39.34 C +ATOM 425 O ILE A 62 14.061 -6.542 -28.662 1.00 39.34 O +ATOM 426 CB ILE A 62 15.428 -9.010 -27.725 1.00 25.55 C +ATOM 427 CG1 ILE A 62 15.716 -10.516 -27.729 1.00 25.55 C +ATOM 428 CG2 ILE A 62 16.025 -8.338 -26.479 1.00 25.55 C +ATOM 429 CD1 ILE A 62 15.217 -11.253 -26.491 1.00 25.55 C +ATOM 430 N ARG A 63 12.941 -6.797 -26.734 1.00 31.69 N +ATOM 431 CA ARG A 63 12.641 -5.379 -26.633 1.00 31.69 C +ATOM 432 C ARG A 63 13.569 -4.729 -25.617 1.00 31.69 C +ATOM 433 O ARG A 63 13.985 -5.365 -24.653 1.00 31.69 O +ATOM 434 CB ARG A 63 11.179 -5.174 -26.220 1.00 21.33 C +ATOM 435 CG ARG A 63 10.154 -5.846 -27.143 1.00 21.33 C +ATOM 436 CD ARG A 63 10.379 -5.475 -28.609 1.00 21.33 C +ATOM 437 NE ARG A 63 10.357 -4.030 -28.830 1.00 21.33 N +ATOM 438 CZ ARG A 63 9.254 -3.308 -29.014 1.00 21.33 C +ATOM 439 NH1 ARG A 63 8.060 -3.895 -29.010 1.00 21.33 N +ATOM 440 NH2 ARG A 63 9.344 -1.997 -29.199 1.00 21.33 N +ATOM 441 N SER A 64 13.898 -3.463 -25.847 1.00 16.96 N +ATOM 442 CA SER A 64 14.777 -2.718 -24.949 1.00 16.96 C +ATOM 443 C SER A 64 14.141 -2.679 -23.560 1.00 16.96 C +ATOM 444 O SER A 64 12.917 -2.751 -23.437 1.00 16.96 O +ATOM 445 CB SER A 64 14.962 -1.288 -25.460 1.00 29.43 C +ATOM 446 OG SER A 64 13.725 -0.586 -25.468 1.00 29.43 O +ATOM 447 N MET A 65 14.963 -2.549 -22.521 1.00 26.51 N +ATOM 448 CA MET A 65 14.441 -2.504 -21.162 1.00 26.51 C +ATOM 449 C MET A 65 13.604 -1.240 -20.949 1.00 26.51 C +ATOM 450 O MET A 65 12.637 -1.251 -20.188 1.00 26.51 O +ATOM 451 CB MET A 65 15.577 -2.564 -20.133 1.00 29.19 C +ATOM 452 CG MET A 65 15.079 -2.800 -18.710 1.00 29.19 C +ATOM 453 SD MET A 65 14.213 -4.386 -18.548 1.00 29.19 S +ATOM 454 CE MET A 65 14.878 -4.997 -16.988 1.00 29.19 C +ATOM 455 N VAL A 66 13.977 -0.155 -21.624 1.00 21.80 N +ATOM 456 CA VAL A 66 13.239 1.096 -21.517 1.00 21.80 C +ATOM 457 C VAL A 66 11.819 0.891 -22.032 1.00 21.80 C +ATOM 458 O VAL A 66 10.852 1.261 -21.371 1.00 21.80 O +ATOM 459 CB VAL A 66 13.902 2.222 -22.343 1.00 22.83 C +ATOM 460 CG1 VAL A 66 12.951 3.404 -22.470 1.00 22.83 C +ATOM 461 CG2 VAL A 66 15.208 2.658 -21.672 1.00 22.83 C +ATOM 462 N TRP A 67 11.696 0.300 -23.215 1.00 19.24 N +ATOM 463 CA TRP A 67 10.382 0.048 -23.789 1.00 19.24 C +ATOM 464 C TRP A 67 9.599 -0.851 -22.840 1.00 19.24 C +ATOM 465 O TRP A 67 8.429 -0.592 -22.551 1.00 19.24 O +ATOM 466 CB TRP A 67 10.499 -0.635 -25.150 1.00 21.60 C +ATOM 467 CG TRP A 67 9.161 -0.903 -25.769 1.00 21.60 C +ATOM 468 CD1 TRP A 67 8.423 -0.042 -26.528 1.00 21.60 C +ATOM 469 CD2 TRP A 67 8.376 -2.092 -25.630 1.00 21.60 C +ATOM 470 NE1 TRP A 67 7.227 -0.619 -26.870 1.00 21.60 N +ATOM 471 CE2 TRP A 67 7.169 -1.878 -26.334 1.00 21.60 C +ATOM 472 CE3 TRP A 67 8.571 -3.316 -24.974 1.00 21.60 C +ATOM 473 CZ2 TRP A 67 6.154 -2.847 -26.406 1.00 21.60 C +ATOM 474 CZ3 TRP A 67 7.564 -4.282 -25.041 1.00 21.60 C +ATOM 475 CH2 TRP A 67 6.368 -4.037 -25.757 1.00 21.60 C +ATOM 476 N ARG A 68 10.256 -1.904 -22.357 1.00 17.48 N +ATOM 477 CA ARG A 68 9.622 -2.839 -21.434 1.00 17.48 C +ATOM 478 C ARG A 68 9.107 -2.128 -20.190 1.00 17.48 C +ATOM 479 O ARG A 68 7.952 -2.309 -19.800 1.00 17.48 O +ATOM 480 CB ARG A 68 10.602 -3.952 -21.042 1.00 23.25 C +ATOM 481 CG ARG A 68 10.906 -4.924 -22.189 1.00 23.25 C +ATOM 482 CD ARG A 68 12.007 -5.909 -21.827 1.00 23.25 C +ATOM 483 NE ARG A 68 11.777 -6.520 -20.524 1.00 23.25 N +ATOM 484 CZ ARG A 68 12.582 -7.417 -19.963 1.00 23.25 C +ATOM 485 NH1 ARG A 68 13.677 -7.820 -20.596 1.00 23.25 N +ATOM 486 NH2 ARG A 68 12.308 -7.891 -18.753 1.00 23.25 N +ATOM 487 N ASP A 69 9.962 -1.317 -19.569 1.00 16.79 N +ATOM 488 CA ASP A 69 9.562 -0.584 -18.373 1.00 16.79 C +ATOM 489 C ASP A 69 8.415 0.379 -18.632 1.00 16.79 C +ATOM 490 O ASP A 69 7.433 0.393 -17.900 1.00 16.79 O +ATOM 491 CB ASP A 69 10.735 0.214 -17.797 1.00 23.33 C +ATOM 492 CG ASP A 69 11.659 -0.630 -16.959 1.00 23.33 C +ATOM 493 OD1 ASP A 69 11.216 -1.690 -16.461 1.00 23.33 O +ATOM 494 OD2 ASP A 69 12.827 -0.223 -16.781 1.00 23.33 O +ATOM 495 N ALA A 70 8.553 1.189 -19.676 1.00 17.06 N +ATOM 496 CA ALA A 70 7.535 2.178 -20.017 1.00 17.06 C +ATOM 497 C ALA A 70 6.184 1.543 -20.311 1.00 17.06 C +ATOM 498 O ALA A 70 5.145 2.020 -19.842 1.00 17.06 O +ATOM 499 CB ALA A 70 7.994 2.999 -21.221 1.00 19.31 C +ATOM 500 N THR A 71 6.205 0.466 -21.092 1.00 22.47 N +ATOM 501 CA THR A 71 4.980 -0.220 -21.472 1.00 22.47 C +ATOM 502 C THR A 71 4.332 -0.919 -20.278 1.00 22.47 C +ATOM 503 O THR A 71 3.119 -0.836 -20.087 1.00 22.47 O +ATOM 504 CB THR A 71 5.259 -1.238 -22.593 1.00 20.45 C +ATOM 505 OG1 THR A 71 5.915 -0.573 -23.684 1.00 20.45 O +ATOM 506 CG2 THR A 71 3.965 -1.847 -23.090 1.00 20.45 C +ATOM 507 N TYR A 72 5.142 -1.607 -19.480 1.00 18.04 N +ATOM 508 CA TYR A 72 4.636 -2.292 -18.294 1.00 18.04 C +ATOM 509 C TYR A 72 4.026 -1.251 -17.357 1.00 18.04 C +ATOM 510 O TYR A 72 2.947 -1.454 -16.800 1.00 18.04 O +ATOM 511 CB TYR A 72 5.779 -3.019 -17.584 1.00 17.92 C +ATOM 512 CG TYR A 72 5.410 -3.644 -16.252 1.00 17.92 C +ATOM 513 CD1 TYR A 72 4.593 -4.773 -16.184 1.00 17.92 C +ATOM 514 CD2 TYR A 72 5.920 -3.133 -15.062 1.00 17.92 C +ATOM 515 CE1 TYR A 72 4.302 -5.379 -14.962 1.00 17.92 C +ATOM 516 CE2 TYR A 72 5.635 -3.728 -13.839 1.00 17.92 C +ATOM 517 CZ TYR A 72 4.830 -4.851 -13.795 1.00 17.92 C +ATOM 518 OH TYR A 72 4.581 -5.451 -12.586 1.00 17.92 O +ATOM 519 N GLN A 73 4.722 -0.130 -17.187 1.00 19.06 N +ATOM 520 CA GLN A 73 4.233 0.930 -16.318 1.00 19.06 C +ATOM 521 C GLN A 73 2.944 1.543 -16.871 1.00 19.06 C +ATOM 522 O GLN A 73 2.035 1.866 -16.109 1.00 19.06 O +ATOM 523 CB GLN A 73 5.287 2.028 -16.154 1.00 18.89 C +ATOM 524 CG GLN A 73 4.791 3.173 -15.287 1.00 18.89 C +ATOM 525 CD GLN A 73 4.363 2.689 -13.919 1.00 18.89 C +ATOM 526 OE1 GLN A 73 5.173 2.155 -13.172 1.00 18.89 O +ATOM 527 NE2 GLN A 73 3.083 2.863 -13.587 1.00 18.89 N +ATOM 528 N ASN A 74 2.869 1.712 -18.193 1.00 22.28 N +ATOM 529 CA ASN A 74 1.659 2.272 -18.790 1.00 22.28 C +ATOM 530 C ASN A 74 0.474 1.435 -18.353 1.00 22.28 C +ATOM 531 O ASN A 74 -0.596 1.965 -18.067 1.00 22.28 O +ATOM 532 CB ASN A 74 1.741 2.294 -20.321 1.00 19.37 C +ATOM 533 CG ASN A 74 2.444 3.523 -20.838 1.00 19.37 C +ATOM 534 OD1 ASN A 74 2.579 4.517 -20.120 1.00 19.37 O +ATOM 535 ND2 ASN A 74 2.882 3.476 -22.092 1.00 19.37 N +ATOM 536 N ASP A 75 0.675 0.125 -18.291 1.00 18.70 N +ATOM 537 CA ASP A 75 -0.381 -0.783 -17.863 1.00 18.70 C +ATOM 538 C ASP A 75 -0.665 -0.672 -16.362 1.00 18.70 C +ATOM 539 O ASP A 75 -1.824 -0.652 -15.958 1.00 18.70 O +ATOM 540 CB ASP A 75 -0.014 -2.223 -18.219 1.00 20.71 C +ATOM 541 CG ASP A 75 -0.088 -2.490 -19.720 1.00 20.71 C +ATOM 542 OD1 ASP A 75 -0.375 -1.550 -20.496 1.00 20.71 O +ATOM 543 OD2 ASP A 75 0.140 -3.643 -20.117 1.00 20.71 O +ATOM 544 N LEU A 76 0.377 -0.612 -15.534 1.00 20.41 N +ATOM 545 CA LEU A 76 0.157 -0.493 -14.090 1.00 20.41 C +ATOM 546 C LEU A 76 -0.516 0.845 -13.824 1.00 20.41 C +ATOM 547 O LEU A 76 -1.354 0.968 -12.939 1.00 20.41 O +ATOM 548 CB LEU A 76 1.475 -0.570 -13.302 1.00 16.95 C +ATOM 549 CG LEU A 76 2.253 -1.889 -13.298 1.00 16.95 C +ATOM 550 CD1 LEU A 76 3.286 -1.858 -12.181 1.00 16.95 C +ATOM 551 CD2 LEU A 76 1.306 -3.056 -13.092 1.00 16.95 C +ATOM 552 N THR A 77 -0.137 1.850 -14.604 1.00 20.42 N +ATOM 553 CA THR A 77 -0.727 3.173 -14.468 1.00 20.42 C +ATOM 554 C THR A 77 -2.212 3.064 -14.804 1.00 20.42 C +ATOM 555 O THR A 77 -3.061 3.620 -14.103 1.00 20.42 O +ATOM 556 CB THR A 77 -0.028 4.187 -15.407 1.00 19.25 C +ATOM 557 OG1 THR A 77 1.236 4.556 -14.842 1.00 19.25 O +ATOM 558 CG2 THR A 77 -0.880 5.430 -15.594 1.00 19.25 C +ATOM 559 N GLY A 78 -2.526 2.333 -15.870 1.00 17.76 N +ATOM 560 CA GLY A 78 -3.918 2.158 -16.239 1.00 17.76 C +ATOM 561 C GLY A 78 -4.646 1.453 -15.107 1.00 17.76 C +ATOM 562 O GLY A 78 -5.784 1.781 -14.787 1.00 17.76 O +ATOM 563 N ILE A 79 -3.980 0.486 -14.484 1.00 18.95 N +ATOM 564 CA ILE A 79 -4.587 -0.255 -13.385 1.00 18.95 C +ATOM 565 C ILE A 79 -4.804 0.630 -12.162 1.00 18.95 C +ATOM 566 O ILE A 79 -5.834 0.533 -11.491 1.00 18.95 O +ATOM 567 CB ILE A 79 -3.732 -1.474 -13.006 1.00 23.47 C +ATOM 568 CG1 ILE A 79 -3.910 -2.554 -14.078 1.00 23.47 C +ATOM 569 CG2 ILE A 79 -4.120 -1.980 -11.612 1.00 23.47 C +ATOM 570 CD1 ILE A 79 -2.987 -3.748 -13.930 1.00 23.47 C +ATOM 571 N SER A 80 -3.832 1.493 -11.888 1.00 20.55 N +ATOM 572 CA SER A 80 -3.900 2.421 -10.761 1.00 20.55 C +ATOM 573 C SER A 80 -5.072 3.391 -10.925 1.00 20.55 C +ATOM 574 O SER A 80 -5.875 3.577 -10.003 1.00 20.55 O +ATOM 575 CB SER A 80 -2.593 3.213 -10.668 1.00 23.02 C +ATOM 576 OG SER A 80 -2.693 4.275 -9.740 1.00 23.02 O +ATOM 577 N ASN A 81 -5.158 4.003 -12.104 1.00 20.10 N +ATOM 578 CA ASN A 81 -6.215 4.960 -12.410 1.00 20.10 C +ATOM 579 C ASN A 81 -7.588 4.307 -12.462 1.00 20.10 C +ATOM 580 O ASN A 81 -8.578 4.916 -12.090 1.00 20.10 O +ATOM 581 CB ASN A 81 -5.963 5.646 -13.757 1.00 52.27 C +ATOM 582 CG ASN A 81 -4.682 6.449 -13.777 1.00 52.27 C +ATOM 583 OD1 ASN A 81 -4.406 7.228 -12.866 1.00 52.27 O +ATOM 584 ND2 ASN A 81 -3.896 6.276 -14.832 1.00 52.27 N +ATOM 585 N ALA A 82 -7.637 3.067 -12.925 1.00 24.10 N +ATOM 586 CA ALA A 82 -8.892 2.345 -13.051 1.00 24.10 C +ATOM 587 C ALA A 82 -9.603 2.109 -11.725 1.00 24.10 C +ATOM 588 O ALA A 82 -8.971 1.987 -10.668 1.00 24.10 O +ATOM 589 CB ALA A 82 -8.650 1.007 -13.750 1.00 28.43 C +ATOM 590 N THR A 83 -10.927 2.053 -11.787 1.00 20.83 N +ATOM 591 CA THR A 83 -11.722 1.787 -10.597 1.00 20.83 C +ATOM 592 C THR A 83 -12.034 0.300 -10.627 1.00 20.83 C +ATOM 593 O THR A 83 -12.278 -0.322 -9.594 1.00 20.83 O +ATOM 594 CB THR A 83 -13.042 2.591 -10.588 1.00 23.90 C +ATOM 595 OG1 THR A 83 -13.793 2.312 -11.778 1.00 23.90 O +ATOM 596 CG2 THR A 83 -12.751 4.069 -10.501 1.00 23.90 C +ATOM 597 N CYS A 84 -12.004 -0.275 -11.828 1.00 18.10 N +ATOM 598 CA CYS A 84 -12.281 -1.696 -11.970 1.00 18.10 C +ATOM 599 C CYS A 84 -11.651 -2.272 -13.230 1.00 18.10 C +ATOM 600 O CYS A 84 -11.271 -1.550 -14.143 1.00 18.10 O +ATOM 601 CB CYS A 84 -13.787 -1.937 -12.018 1.00 44.23 C +ATOM 602 SG CYS A 84 -14.547 -1.283 -13.505 1.00 44.23 S +ATOM 603 N GLY A 85 -11.548 -3.588 -13.273 1.00 21.83 N +ATOM 604 CA GLY A 85 -10.976 -4.211 -14.444 1.00 21.83 C +ATOM 605 C GLY A 85 -11.989 -5.060 -15.188 1.00 21.83 C +ATOM 606 O GLY A 85 -12.843 -5.712 -14.577 1.00 21.83 O +ATOM 607 N VAL A 86 -11.911 -5.023 -16.513 1.00 21.63 N +ATOM 608 CA VAL A 86 -12.783 -5.832 -17.355 1.00 21.63 C +ATOM 609 C VAL A 86 -11.813 -6.660 -18.175 1.00 21.63 C +ATOM 610 O VAL A 86 -11.021 -6.109 -18.950 1.00 21.63 O +ATOM 611 CB VAL A 86 -13.650 -4.975 -18.305 1.00 25.62 C +ATOM 612 CG1 VAL A 86 -14.461 -5.890 -19.222 1.00 25.62 C +ATOM 613 CG2 VAL A 86 -14.588 -4.075 -17.498 1.00 25.62 C +ATOM 614 N PHE A 87 -11.859 -7.976 -17.997 1.00 23.91 N +ATOM 615 CA PHE A 87 -10.950 -8.856 -18.713 1.00 23.91 C +ATOM 616 C PHE A 87 -11.574 -9.805 -19.729 1.00 23.91 C +ATOM 617 O PHE A 87 -12.311 -10.733 -19.379 1.00 23.91 O +ATOM 618 CB PHE A 87 -10.112 -9.648 -17.708 1.00 23.76 C +ATOM 619 CG PHE A 87 -9.136 -8.797 -16.958 1.00 23.76 C +ATOM 620 CD1 PHE A 87 -7.892 -8.496 -17.509 1.00 23.76 C +ATOM 621 CD2 PHE A 87 -9.483 -8.235 -15.730 1.00 23.76 C +ATOM 622 CE1 PHE A 87 -7.002 -7.643 -16.849 1.00 23.76 C +ATOM 623 CE2 PHE A 87 -8.604 -7.381 -15.063 1.00 23.76 C +ATOM 624 CZ PHE A 87 -7.361 -7.084 -15.624 1.00 23.76 C +ATOM 625 N LEU A 88 -11.269 -9.540 -20.996 1.00 28.20 N +ATOM 626 CA LEU A 88 -11.721 -10.364 -22.109 1.00 28.20 C +ATOM 627 C LEU A 88 -10.822 -11.579 -21.951 1.00 28.20 C +ATOM 628 O LEU A 88 -9.772 -11.686 -22.587 1.00 28.20 O +ATOM 629 CB LEU A 88 -11.452 -9.638 -23.427 1.00 30.89 C +ATOM 630 CG LEU A 88 -12.473 -8.591 -23.896 1.00 30.89 C +ATOM 631 CD1 LEU A 88 -13.058 -7.830 -22.736 1.00 30.89 C +ATOM 632 CD2 LEU A 88 -11.813 -7.647 -24.875 1.00 30.89 C +ATOM 633 N TYR A 89 -11.249 -12.474 -21.067 1.00 26.57 N +ATOM 634 CA TYR A 89 -10.502 -13.671 -20.708 1.00 26.57 C +ATOM 635 C TYR A 89 -10.630 -14.879 -21.642 1.00 26.57 C +ATOM 636 O TYR A 89 -11.649 -15.574 -21.652 1.00 26.57 O +ATOM 637 CB TYR A 89 -10.906 -14.082 -19.291 1.00 28.07 C +ATOM 638 CG TYR A 89 -9.820 -14.776 -18.525 1.00 28.07 C +ATOM 639 CD1 TYR A 89 -8.673 -14.083 -18.132 1.00 28.07 C +ATOM 640 CD2 TYR A 89 -9.931 -16.121 -18.183 1.00 28.07 C +ATOM 641 CE1 TYR A 89 -7.666 -14.712 -17.416 1.00 28.07 C +ATOM 642 CE2 TYR A 89 -8.926 -16.759 -17.466 1.00 28.07 C +ATOM 643 CZ TYR A 89 -7.798 -16.042 -17.087 1.00 28.07 C +ATOM 644 OH TYR A 89 -6.807 -16.649 -16.370 1.00 28.07 O +ATOM 645 N ASP A 90 -9.570 -15.138 -22.400 1.00 29.62 N +ATOM 646 CA ASP A 90 -9.533 -16.258 -23.331 1.00 29.62 C +ATOM 647 C ASP A 90 -9.388 -17.565 -22.551 1.00 29.62 C +ATOM 648 O ASP A 90 -8.336 -17.842 -21.980 1.00 29.62 O +ATOM 649 CB ASP A 90 -8.347 -16.091 -24.282 1.00 32.47 C +ATOM 650 CG ASP A 90 -8.467 -16.953 -25.522 1.00 32.47 C +ATOM 651 OD1 ASP A 90 -8.599 -18.187 -25.389 1.00 32.47 O +ATOM 652 OD2 ASP A 90 -8.425 -16.389 -26.630 1.00 32.47 O +ATOM 653 N MET A 91 -10.443 -18.371 -22.526 1.00 27.44 N +ATOM 654 CA MET A 91 -10.405 -19.636 -21.796 1.00 27.44 C +ATOM 655 C MET A 91 -9.689 -20.739 -22.570 1.00 27.44 C +ATOM 656 O MET A 91 -9.341 -21.770 -22.004 1.00 27.44 O +ATOM 657 CB MET A 91 -11.827 -20.098 -21.456 1.00 38.06 C +ATOM 658 CG MET A 91 -12.570 -19.194 -20.481 1.00 38.06 C +ATOM 659 SD MET A 91 -11.767 -19.088 -18.862 1.00 38.06 S +ATOM 660 CE MET A 91 -12.142 -20.708 -18.183 1.00 38.06 C +ATOM 661 N ASP A 92 -9.461 -20.517 -23.859 1.00 34.81 N +ATOM 662 CA ASP A 92 -8.797 -21.512 -24.699 1.00 34.81 C +ATOM 663 C ASP A 92 -7.277 -21.374 -24.635 1.00 34.81 C +ATOM 664 O ASP A 92 -6.564 -22.348 -24.385 1.00 34.81 O +ATOM 665 CB ASP A 92 -9.301 -21.370 -26.136 1.00 29.65 C +ATOM 666 CG ASP A 92 -10.801 -21.603 -26.245 1.00 29.65 C +ATOM 667 OD1 ASP A 92 -11.466 -20.927 -27.063 1.00 29.65 O +ATOM 668 OD2 ASP A 92 -11.316 -22.471 -25.507 1.00 29.65 O +ATOM 669 N GLN A 93 -6.788 -20.161 -24.870 1.00 33.65 N +ATOM 670 CA GLN A 93 -5.360 -19.880 -24.803 1.00 33.65 C +ATOM 671 C GLN A 93 -5.176 -18.927 -23.625 1.00 33.65 C +ATOM 672 O GLN A 93 -5.284 -17.710 -23.777 1.00 33.65 O +ATOM 673 CB GLN A 93 -4.884 -19.223 -26.097 1.00144.29 C +ATOM 674 CG GLN A 93 -5.088 -20.086 -27.327 1.00144.29 C +ATOM 675 CD GLN A 93 -4.578 -19.425 -28.588 1.00144.29 C +ATOM 676 OE1 GLN A 93 -5.021 -18.337 -28.955 1.00144.29 O +ATOM 677 NE2 GLN A 93 -3.641 -20.080 -29.262 1.00144.29 N +ATOM 678 N LEU A 94 -4.914 -19.496 -22.452 1.00 30.90 N +ATOM 679 CA LEU A 94 -4.744 -18.713 -21.232 1.00 30.90 C +ATOM 680 C LEU A 94 -3.673 -17.652 -21.360 1.00 30.90 C +ATOM 681 O LEU A 94 -2.546 -17.930 -21.761 1.00 30.90 O +ATOM 682 CB LEU A 94 -4.414 -19.622 -20.043 1.00 43.30 C +ATOM 683 CG LEU A 94 -5.471 -20.643 -19.616 1.00 43.30 C +ATOM 684 CD1 LEU A 94 -4.968 -21.409 -18.401 1.00 43.30 C +ATOM 685 CD2 LEU A 94 -6.783 -19.941 -19.297 1.00 43.30 C +ATOM 686 N ASP A 95 -4.045 -16.428 -21.013 1.00 23.28 N +ATOM 687 CA ASP A 95 -3.137 -15.292 -21.065 1.00 23.28 C +ATOM 688 C ASP A 95 -2.640 -14.983 -19.653 1.00 23.28 C +ATOM 689 O ASP A 95 -3.373 -14.421 -18.832 1.00 23.28 O +ATOM 690 CB ASP A 95 -3.867 -14.074 -21.618 1.00 31.58 C +ATOM 691 CG ASP A 95 -2.971 -12.862 -21.729 1.00 31.58 C +ATOM 692 OD1 ASP A 95 -3.494 -11.733 -21.643 1.00 31.58 O +ATOM 693 OD2 ASP A 95 -1.749 -13.039 -21.913 1.00 31.58 O +ATOM 694 N ASP A 96 -1.397 -15.350 -19.366 1.00 22.88 N +ATOM 695 CA ASP A 96 -0.841 -15.092 -18.047 1.00 22.88 C +ATOM 696 C ASP A 96 -0.696 -13.597 -17.765 1.00 22.88 C +ATOM 697 O ASP A 96 -0.670 -13.179 -16.608 1.00 22.88 O +ATOM 698 CB ASP A 96 0.498 -15.814 -17.888 1.00 24.89 C +ATOM 699 CG ASP A 96 1.486 -15.487 -18.994 1.00 24.89 C +ATOM 700 OD1 ASP A 96 1.090 -14.892 -20.024 1.00 24.89 O +ATOM 701 OD2 ASP A 96 2.669 -15.848 -18.826 1.00 24.89 O +ATOM 702 N GLY A 97 -0.619 -12.790 -18.821 1.00 21.04 N +ATOM 703 CA GLY A 97 -0.513 -11.357 -18.631 1.00 21.04 C +ATOM 704 C GLY A 97 -1.786 -10.849 -17.972 1.00 21.04 C +ATOM 705 O GLY A 97 -1.739 -10.104 -16.984 1.00 21.04 O +ATOM 706 N SER A 98 -2.929 -11.255 -18.523 1.00 18.15 N +ATOM 707 CA SER A 98 -4.230 -10.856 -17.991 1.00 18.15 C +ATOM 708 C SER A 98 -4.384 -11.365 -16.567 1.00 18.15 C +ATOM 709 O SER A 98 -4.807 -10.628 -15.686 1.00 18.15 O +ATOM 710 CB SER A 98 -5.367 -11.413 -18.860 1.00 21.98 C +ATOM 711 OG SER A 98 -5.370 -10.811 -20.143 1.00 21.98 O +ATOM 712 N ALA A 99 -4.030 -12.625 -16.342 1.00 21.71 N +ATOM 713 CA ALA A 99 -4.132 -13.204 -15.012 1.00 21.71 C +ATOM 714 C ALA A 99 -3.314 -12.376 -14.019 1.00 21.71 C +ATOM 715 O ALA A 99 -3.788 -12.060 -12.924 1.00 21.71 O +ATOM 716 CB ALA A 99 -3.653 -14.651 -15.029 1.00 16.91 C +ATOM 717 N PHE A 100 -2.088 -12.024 -14.410 1.00 16.17 N +ATOM 718 CA PHE A 100 -1.214 -11.221 -13.566 1.00 16.17 C +ATOM 719 C PHE A 100 -1.966 -9.980 -13.128 1.00 16.17 C +ATOM 720 O PHE A 100 -2.052 -9.671 -11.935 1.00 16.17 O +ATOM 721 CB PHE A 100 0.024 -10.798 -14.353 1.00 17.48 C +ATOM 722 CG PHE A 100 0.901 -9.784 -13.644 1.00 17.48 C +ATOM 723 CD1 PHE A 100 2.031 -10.192 -12.946 1.00 17.48 C +ATOM 724 CD2 PHE A 100 0.628 -8.419 -13.736 1.00 17.48 C +ATOM 725 CE1 PHE A 100 2.887 -9.261 -12.356 1.00 17.48 C +ATOM 726 CE2 PHE A 100 1.484 -7.475 -13.145 1.00 17.48 C +ATOM 727 CZ PHE A 100 2.616 -7.897 -12.457 1.00 17.48 C +ATOM 728 N GLU A 101 -2.506 -9.270 -14.111 1.00 20.60 N +ATOM 729 CA GLU A 101 -3.236 -8.039 -13.867 1.00 20.60 C +ATOM 730 C GLU A 101 -4.435 -8.219 -12.946 1.00 20.60 C +ATOM 731 O GLU A 101 -4.721 -7.340 -12.127 1.00 20.60 O +ATOM 732 CB GLU A 101 -3.655 -7.422 -15.202 1.00 29.21 C +ATOM 733 CG GLU A 101 -2.449 -7.034 -16.055 1.00 29.21 C +ATOM 734 CD GLU A 101 -2.826 -6.548 -17.441 1.00 29.21 C +ATOM 735 OE1 GLU A 101 -3.677 -7.196 -18.088 1.00 29.21 O +ATOM 736 OE2 GLU A 101 -2.263 -5.526 -17.888 1.00 29.21 O +ATOM 737 N ILE A 102 -5.129 -9.350 -13.077 1.00 19.24 N +ATOM 738 CA ILE A 102 -6.280 -9.632 -12.227 1.00 19.24 C +ATOM 739 C ILE A 102 -5.792 -9.737 -10.784 1.00 19.24 C +ATOM 740 O ILE A 102 -6.342 -9.103 -9.891 1.00 19.24 O +ATOM 741 CB ILE A 102 -6.977 -10.954 -12.638 1.00 16.05 C +ATOM 742 CG1 ILE A 102 -7.636 -10.782 -14.013 1.00 16.05 C +ATOM 743 CG2 ILE A 102 -8.009 -11.360 -11.585 1.00 16.05 C +ATOM 744 CD1 ILE A 102 -8.263 -12.053 -14.569 1.00 16.05 C +ATOM 745 N GLY A 103 -4.751 -10.532 -10.563 1.00 20.66 N +ATOM 746 CA GLY A 103 -4.214 -10.677 -9.223 1.00 20.66 C +ATOM 747 C GLY A 103 -3.754 -9.345 -8.653 1.00 20.66 C +ATOM 748 O GLY A 103 -3.967 -9.045 -7.473 1.00 20.66 O +ATOM 749 N PHE A 104 -3.129 -8.539 -9.508 1.00 19.49 N +ATOM 750 CA PHE A 104 -2.621 -7.234 -9.115 1.00 19.49 C +ATOM 751 C PHE A 104 -3.777 -6.355 -8.639 1.00 19.49 C +ATOM 752 O PHE A 104 -3.707 -5.759 -7.565 1.00 19.49 O +ATOM 753 CB PHE A 104 -1.919 -6.560 -10.300 1.00 20.56 C +ATOM 754 CG PHE A 104 -0.966 -5.458 -9.902 1.00 20.56 C +ATOM 755 CD1 PHE A 104 0.391 -5.712 -9.769 1.00 20.56 C +ATOM 756 CD2 PHE A 104 -1.431 -4.173 -9.654 1.00 20.56 C +ATOM 757 CE1 PHE A 104 1.273 -4.698 -9.396 1.00 20.56 C +ATOM 758 CE2 PHE A 104 -0.556 -3.157 -9.279 1.00 20.56 C +ATOM 759 CZ PHE A 104 0.797 -3.420 -9.150 1.00 20.56 C +ATOM 760 N MET A 105 -4.841 -6.293 -9.437 1.00 21.09 N +ATOM 761 CA MET A 105 -6.005 -5.470 -9.114 1.00 21.09 C +ATOM 762 C MET A 105 -6.709 -5.897 -7.830 1.00 21.09 C +ATOM 763 O MET A 105 -7.155 -5.047 -7.053 1.00 21.09 O +ATOM 764 CB MET A 105 -7.002 -5.471 -10.282 1.00 21.94 C +ATOM 765 CG MET A 105 -6.442 -4.855 -11.563 1.00 21.94 C +ATOM 766 SD MET A 105 -7.698 -4.362 -12.777 1.00 21.94 S +ATOM 767 CE MET A 105 -8.276 -2.847 -12.079 1.00 21.94 C +ATOM 768 N ARG A 106 -6.803 -7.205 -7.607 1.00 20.77 N +ATOM 769 CA ARG A 106 -7.452 -7.720 -6.408 1.00 20.77 C +ATOM 770 C ARG A 106 -6.621 -7.419 -5.165 1.00 20.77 C +ATOM 771 O ARG A 106 -7.166 -7.158 -4.095 1.00 20.77 O +ATOM 772 CB ARG A 106 -7.700 -9.231 -6.532 1.00 19.80 C +ATOM 773 CG ARG A 106 -8.711 -9.592 -7.616 1.00 19.80 C +ATOM 774 CD ARG A 106 -10.058 -8.890 -7.371 1.00 19.80 C +ATOM 775 NE ARG A 106 -10.717 -9.371 -6.156 1.00 19.80 N +ATOM 776 CZ ARG A 106 -11.258 -8.579 -5.233 1.00 19.80 C +ATOM 777 NH1 ARG A 106 -11.216 -7.258 -5.378 1.00 19.80 N +ATOM 778 NH2 ARG A 106 -11.852 -9.107 -4.169 1.00 19.80 N +ATOM 779 N ALA A 107 -5.301 -7.463 -5.308 1.00 23.47 N +ATOM 780 CA ALA A 107 -4.415 -7.169 -4.192 1.00 23.47 C +ATOM 781 C ALA A 107 -4.623 -5.703 -3.822 1.00 23.47 C +ATOM 782 O ALA A 107 -4.355 -5.289 -2.698 1.00 23.47 O +ATOM 783 CB ALA A 107 -2.962 -7.424 -4.586 1.00 17.09 C +ATOM 784 N MET A 108 -5.100 -4.918 -4.784 1.00 20.09 N +ATOM 785 CA MET A 108 -5.379 -3.503 -4.545 1.00 20.09 C +ATOM 786 C MET A 108 -6.834 -3.350 -4.084 1.00 20.09 C +ATOM 787 O MET A 108 -7.322 -2.238 -3.899 1.00 20.09 O +ATOM 788 CB MET A 108 -5.155 -2.691 -5.822 1.00 33.52 C +ATOM 789 CG MET A 108 -3.702 -2.583 -6.263 1.00 33.52 C +ATOM 790 SD MET A 108 -3.538 -1.606 -7.788 1.00 33.52 S +ATOM 791 CE MET A 108 -3.307 0.040 -7.140 1.00 33.52 C +ATOM 792 N HSD A 109 -7.516 -4.481 -3.916 1.00 20.52 N +ATOM 793 CA HSD A 109 -8.917 -4.516 -3.484 1.00 20.52 C +ATOM 794 C HSD A 109 -9.903 -3.958 -4.500 1.00 20.52 C +ATOM 795 O HSD A 109 -11.043 -3.643 -4.148 1.00 20.52 O +ATOM 796 CB HSD A 109 -9.096 -3.766 -2.161 1.00 19.25 C +ATOM 797 CG HSD A 109 -8.442 -4.436 -0.995 1.00 19.25 C +ATOM 798 ND1 HSD A 109 -7.362 -3.893 -0.333 1.00 19.25 N +ATOM 799 CD2 HSD A 109 -8.710 -5.612 -0.381 1.00 19.25 C +ATOM 800 CE1 HSD A 109 -6.994 -4.707 0.639 1.00 19.25 C +ATOM 801 NE2 HSD A 109 -7.794 -5.757 0.631 1.00 19.25 N +ATOM 802 N LYS A 110 -9.476 -3.840 -5.754 1.00 21.69 N +ATOM 803 CA LYS A 110 -10.347 -3.313 -6.804 1.00 21.69 C +ATOM 804 C LYS A 110 -11.226 -4.412 -7.391 1.00 21.69 C +ATOM 805 O LYS A 110 -10.849 -5.581 -7.398 1.00 21.69 O +ATOM 806 CB LYS A 110 -9.512 -2.676 -7.918 1.00 23.21 C +ATOM 807 CG LYS A 110 -8.667 -1.508 -7.433 1.00 23.21 C +ATOM 808 CD LYS A 110 -7.952 -0.802 -8.564 1.00 23.21 C +ATOM 809 CE LYS A 110 -7.251 0.444 -8.051 1.00 23.21 C +ATOM 810 NZ LYS A 110 -6.805 1.317 -9.152 1.00 23.21 N +ATOM 811 N PRO A 111 -12.422 -4.053 -7.875 1.00 22.15 N +ATOM 812 CA PRO A 111 -13.301 -5.073 -8.454 1.00 22.15 C +ATOM 813 C PRO A 111 -12.787 -5.519 -9.824 1.00 22.15 C +ATOM 814 O PRO A 111 -12.182 -4.731 -10.549 1.00 22.15 O +ATOM 815 CB PRO A 111 -14.643 -4.356 -8.543 1.00 18.77 C +ATOM 816 CG PRO A 111 -14.240 -2.955 -8.836 1.00 18.77 C +ATOM 817 CD PRO A 111 -13.080 -2.736 -7.874 1.00 18.77 C +ATOM 818 N VAL A 112 -13.027 -6.783 -10.158 1.00 28.15 N +ATOM 819 CA VAL A 112 -12.605 -7.355 -11.433 1.00 28.15 C +ATOM 820 C VAL A 112 -13.765 -8.088 -12.111 1.00 28.15 C +ATOM 821 O VAL A 112 -14.291 -9.064 -11.581 1.00 28.15 O +ATOM 822 CB VAL A 112 -11.439 -8.360 -11.242 1.00 21.09 C +ATOM 823 CG1 VAL A 112 -11.212 -9.155 -12.519 1.00 21.09 C +ATOM 824 CG2 VAL A 112 -10.164 -7.618 -10.849 1.00 21.09 C +ATOM 825 N ILE A 113 -14.161 -7.598 -13.280 1.00 27.67 N +ATOM 826 CA ILE A 113 -15.233 -8.211 -14.050 1.00 27.67 C +ATOM 827 C ILE A 113 -14.586 -9.161 -15.056 1.00 27.67 C +ATOM 828 O ILE A 113 -13.850 -8.728 -15.939 1.00 27.67 O +ATOM 829 CB ILE A 113 -16.059 -7.146 -14.821 1.00 31.40 C +ATOM 830 CG1 ILE A 113 -16.926 -6.332 -13.851 1.00 31.40 C +ATOM 831 CG2 ILE A 113 -16.955 -7.827 -15.854 1.00 31.40 C +ATOM 832 CD1 ILE A 113 -16.152 -5.560 -12.802 1.00 31.40 C +ATOM 833 N LEU A 114 -14.834 -10.456 -14.903 1.00 22.94 N +ATOM 834 CA LEU A 114 -14.273 -11.437 -15.821 1.00 22.94 C +ATOM 835 C LEU A 114 -15.250 -11.683 -16.970 1.00 22.94 C +ATOM 836 O LEU A 114 -16.412 -11.997 -16.735 1.00 22.94 O +ATOM 837 CB LEU A 114 -14.012 -12.752 -15.090 1.00 27.75 C +ATOM 838 CG LEU A 114 -13.203 -13.780 -15.881 1.00 27.75 C +ATOM 839 CD1 LEU A 114 -11.781 -13.271 -16.057 1.00 27.75 C +ATOM 840 CD2 LEU A 114 -13.209 -15.108 -15.154 1.00 27.75 C +ATOM 841 N VAL A 115 -14.784 -11.520 -18.204 1.00 25.49 N +ATOM 842 CA VAL A 115 -15.619 -11.746 -19.383 1.00 25.49 C +ATOM 843 C VAL A 115 -14.984 -12.885 -20.172 1.00 25.49 C +ATOM 844 O VAL A 115 -14.297 -12.653 -21.164 1.00 25.49 O +ATOM 845 CB VAL A 115 -15.691 -10.494 -20.281 1.00 35.03 C +ATOM 846 CG1 VAL A 115 -16.628 -10.749 -21.459 1.00 35.03 C +ATOM 847 CG2 VAL A 115 -16.176 -9.309 -19.478 1.00 35.03 C +ATOM 848 N PRO A 116 -15.205 -14.136 -19.732 1.00 32.99 N +ATOM 849 CA PRO A 116 -14.648 -15.324 -20.386 1.00 32.99 C +ATOM 850 C PRO A 116 -15.170 -15.641 -21.785 1.00 32.99 C +ATOM 851 O PRO A 116 -16.340 -15.418 -22.097 1.00 32.99 O +ATOM 852 CB PRO A 116 -14.953 -16.439 -19.387 1.00 31.46 C +ATOM 853 CG PRO A 116 -16.254 -15.993 -18.786 1.00 31.46 C +ATOM 854 CD PRO A 116 -16.020 -14.516 -18.561 1.00 31.46 C +ATOM 855 N PHE A 117 -14.271 -16.160 -22.617 1.00 38.32 N +ATOM 856 CA PHE A 117 -14.584 -16.553 -23.986 1.00 38.32 C +ATOM 857 C PHE A 117 -14.004 -17.944 -24.229 1.00 38.32 C +ATOM 858 O PHE A 117 -12.885 -18.250 -23.803 1.00 38.32 O +ATOM 859 CB PHE A 117 -13.971 -15.577 -24.992 1.00 31.77 C +ATOM 860 CG PHE A 117 -14.614 -14.221 -25.000 1.00 31.77 C +ATOM 861 CD1 PHE A 117 -15.701 -13.957 -25.828 1.00 31.77 C +ATOM 862 CD2 PHE A 117 -14.130 -13.205 -24.180 1.00 31.77 C +ATOM 863 CE1 PHE A 117 -16.297 -12.697 -25.843 1.00 31.77 C +ATOM 864 CE2 PHE A 117 -14.715 -11.947 -24.184 1.00 31.77 C +ATOM 865 CZ PHE A 117 -15.802 -11.689 -25.017 1.00 31.77 C +ATOM 866 N THR A 118 -14.777 -18.780 -24.913 1.00 37.12 N +ATOM 867 CA THR A 118 -14.360 -20.138 -25.236 1.00 37.12 C +ATOM 868 C THR A 118 -14.962 -20.506 -26.582 1.00 37.12 C +ATOM 869 O THR A 118 -16.135 -20.248 -26.830 1.00 37.12 O +ATOM 870 CB THR A 118 -14.873 -21.146 -24.195 1.00 91.76 C +ATOM 871 OG1 THR A 118 -14.438 -20.750 -22.889 1.00 97.97 O +ATOM 872 CG2 THR A 118 -14.344 -22.537 -24.503 1.00 97.97 C +ATOM 873 N GLU A 119 -14.160 -21.097 -27.457 1.00 38.30 N +ATOM 874 CA GLU A 119 -14.666 -21.496 -28.759 1.00 38.30 C +ATOM 875 C GLU A 119 -14.824 -23.001 -28.745 1.00 38.30 C +ATOM 876 O GLU A 119 -15.132 -23.615 -29.755 1.00 38.30 O +ATOM 877 CB GLU A 119 -13.702 -21.066 -29.862 1.00103.09 C +ATOM 878 CG GLU A 119 -13.412 -19.578 -29.847 1.00 66.15 C +ATOM 879 CD GLU A 119 -12.655 -19.114 -31.073 1.00 66.15 C +ATOM 880 OE1 GLU A 119 -11.644 -19.758 -31.430 1.00 66.15 O +ATOM 881 OE2 GLU A 119 -13.069 -18.098 -31.674 1.00 66.15 O +ATOM 882 N HSD A 120 -14.614 -23.588 -27.574 1.00 30.40 N +ATOM 883 CA HSD A 120 -14.731 -25.027 -27.404 1.00 30.40 C +ATOM 884 C HSD A 120 -15.742 -25.356 -26.312 1.00 30.40 C +ATOM 885 O HSD A 120 -15.378 -25.796 -25.220 1.00 30.40 O +ATOM 886 CB HSD A 120 -13.367 -25.621 -27.051 1.00 94.64 C +ATOM 887 CG HSD A 120 -12.344 -25.454 -28.130 1.00 61.89 C +ATOM 888 ND1 HSD A 120 -12.128 -24.251 -28.769 1.00 61.89 N +ATOM 889 CD2 HSD A 120 -11.477 -26.334 -28.682 1.00 61.89 C +ATOM 890 CE1 HSD A 120 -11.172 -24.399 -29.668 1.00 61.89 C +ATOM 891 NE2 HSD A 120 -10.760 -25.653 -29.636 1.00 61.89 N +ATOM 892 N PRO A 121 -17.034 -25.139 -26.595 1.00 40.82 N +ATOM 893 CA PRO A 121 -18.085 -25.426 -25.616 1.00 40.82 C +ATOM 894 C PRO A 121 -18.064 -26.899 -25.206 1.00 40.82 C +ATOM 895 O PRO A 121 -18.497 -27.259 -24.110 1.00 40.82 O +ATOM 896 CB PRO A 121 -19.359 -25.054 -26.365 1.00 46.78 C +ATOM 897 CG PRO A 121 -18.906 -23.959 -27.276 1.00 42.28 C +ATOM 898 CD PRO A 121 -17.598 -24.499 -27.795 1.00 42.28 C +ATOM 899 N GLU A 122 -17.548 -27.739 -26.098 1.00 59.15 N +ATOM 900 CA GLU A 122 -17.467 -29.177 -25.865 1.00 59.15 C +ATOM 901 C GLU A 122 -16.688 -29.551 -24.606 1.00 59.15 C +ATOM 902 O GLU A 122 -16.938 -30.594 -24.005 1.00 59.15 O +ATOM 903 CB GLU A 122 -16.841 -29.858 -27.074 1.00164.39 C +ATOM 904 N LYS A 123 -15.745 -28.703 -24.206 1.00 42.99 N +ATOM 905 CA LYS A 123 -14.935 -28.985 -23.025 1.00 42.99 C +ATOM 906 C LYS A 123 -15.579 -28.521 -21.720 1.00 42.99 C +ATOM 907 O LYS A 123 -16.252 -27.488 -21.671 1.00 42.99 O +ATOM 908 CB LYS A 123 -13.549 -28.358 -23.184 1.00 79.63 C +ATOM 909 CG LYS A 123 -12.804 -28.873 -24.404 1.00 54.13 C +ATOM 910 CD LYS A 123 -11.349 -28.444 -24.405 1.00 54.13 C +ATOM 911 CE LYS A 123 -10.603 -29.094 -25.558 1.00 54.13 C +ATOM 912 NZ LYS A 123 -9.145 -28.799 -25.536 1.00 54.13 N +ATOM 913 N GLU A 124 -15.370 -29.304 -20.665 1.00 61.04 N +ATOM 914 CA GLU A 124 -15.929 -28.998 -19.353 1.00 61.04 C +ATOM 915 C GLU A 124 -15.500 -27.617 -18.865 1.00 61.04 C +ATOM 916 O GLU A 124 -14.307 -27.320 -18.779 1.00 61.04 O +ATOM 917 CB GLU A 124 -15.505 -30.064 -18.347 1.00 92.83 C +ATOM 918 N LYS A 125 -16.484 -26.774 -18.558 1.00 43.65 N +ATOM 919 CA LYS A 125 -16.222 -25.427 -18.066 1.00 43.65 C +ATOM 920 C LYS A 125 -15.504 -25.532 -16.727 1.00 43.65 C +ATOM 921 O LYS A 125 -16.105 -25.876 -15.712 1.00 43.65 O +ATOM 922 CB LYS A 125 -17.530 -24.662 -17.903 1.00 38.56 C +ATOM 923 N LYS A 126 -14.208 -25.247 -16.741 1.00 32.41 N +ATOM 924 CA LYS A 126 -13.387 -25.307 -15.541 1.00 32.41 C +ATOM 925 C LYS A 126 -12.644 -23.985 -15.385 1.00 32.41 C +ATOM 926 O LYS A 126 -12.445 -23.259 -16.360 1.00 32.41 O +ATOM 927 CB LYS A 126 -12.392 -26.458 -15.646 1.00 39.08 C +ATOM 928 N MET A 127 -12.233 -23.673 -14.161 1.00 31.90 N +ATOM 929 CA MET A 127 -11.523 -22.428 -13.915 1.00 31.90 C +ATOM 930 C MET A 127 -10.568 -22.573 -12.749 1.00 31.90 C +ATOM 931 O MET A 127 -10.869 -23.253 -11.768 1.00 31.90 O +ATOM 932 CB MET A 127 -12.520 -21.303 -13.631 1.00 35.43 C +ATOM 933 CG MET A 127 -11.898 -19.918 -13.544 1.00 35.43 C +ATOM 934 SD MET A 127 -13.133 -18.625 -13.325 1.00 35.43 S +ATOM 935 CE MET A 127 -13.869 -18.576 -14.958 1.00 35.43 C +ATOM 936 N ASN A 128 -9.400 -21.953 -12.872 1.00 22.28 N +ATOM 937 CA ASN A 128 -8.418 -21.995 -11.801 1.00 22.28 C +ATOM 938 C ASN A 128 -9.063 -21.324 -10.588 1.00 22.28 C +ATOM 939 O ASN A 128 -9.756 -20.315 -10.733 1.00 22.28 O +ATOM 940 CB ASN A 128 -7.164 -21.220 -12.193 1.00 27.94 C +ATOM 941 CG ASN A 128 -6.045 -21.404 -11.198 1.00 27.94 C +ATOM 942 OD1 ASN A 128 -5.143 -22.221 -11.403 1.00 27.94 O +ATOM 943 ND2 ASN A 128 -6.106 -20.663 -10.097 1.00 27.94 N +ATOM 944 N LEU A 129 -8.830 -21.883 -9.406 1.00 23.70 N +ATOM 945 CA LEU A 129 -9.393 -21.346 -8.168 1.00 23.70 C +ATOM 946 C LEU A 129 -9.107 -19.856 -7.984 1.00 23.70 C +ATOM 947 O LEU A 129 -10.008 -19.075 -7.659 1.00 23.70 O +ATOM 948 CB LEU A 129 -8.837 -22.108 -6.962 1.00 27.60 C +ATOM 949 CG LEU A 129 -9.210 -21.549 -5.581 1.00 27.60 C +ATOM 950 CD1 LEU A 129 -10.688 -21.780 -5.303 1.00 27.60 C +ATOM 951 CD2 LEU A 129 -8.366 -22.206 -4.518 1.00 27.60 C +ATOM 952 N MET A 130 -7.851 -19.469 -8.192 1.00 24.36 N +ATOM 953 CA MET A 130 -7.452 -18.077 -8.022 1.00 24.36 C +ATOM 954 C MET A 130 -8.276 -17.122 -8.864 1.00 24.36 C +ATOM 955 O MET A 130 -8.626 -16.033 -8.411 1.00 24.36 O +ATOM 956 CB MET A 130 -5.967 -17.899 -8.349 1.00 29.60 C +ATOM 957 CG MET A 130 -5.066 -18.781 -7.522 1.00 29.60 C +ATOM 958 SD MET A 130 -5.550 -18.843 -5.775 1.00 29.60 S +ATOM 959 CE MET A 130 -4.775 -17.350 -5.155 1.00 29.60 C +ATOM 960 N ILE A 131 -8.588 -17.525 -10.091 1.00 26.67 N +ATOM 961 CA ILE A 131 -9.377 -16.677 -10.976 1.00 26.67 C +ATOM 962 C ILE A 131 -10.837 -16.711 -10.541 1.00 26.67 C +ATOM 963 O ILE A 131 -11.524 -15.684 -10.533 1.00 26.67 O +ATOM 964 CB ILE A 131 -9.271 -17.146 -12.451 1.00 39.35 C +ATOM 965 CG1 ILE A 131 -7.806 -17.140 -12.899 1.00 39.35 C +ATOM 966 CG2 ILE A 131 -10.084 -16.235 -13.350 1.00 39.35 C +ATOM 967 CD1 ILE A 131 -7.138 -15.777 -12.820 1.00 39.35 C +ATOM 968 N ALA A 132 -11.297 -17.901 -10.169 1.00 33.37 N +ATOM 969 CA ALA A 132 -12.672 -18.094 -9.735 1.00 33.37 C +ATOM 970 C ALA A 132 -12.991 -17.312 -8.461 1.00 33.37 C +ATOM 971 O ALA A 132 -14.053 -16.717 -8.354 1.00 33.37 O +ATOM 972 CB ALA A 132 -12.944 -19.584 -9.519 1.00 19.02 C +ATOM 973 N GLN A 133 -12.070 -17.309 -7.503 1.00 24.60 N +ATOM 974 CA GLN A 133 -12.292 -16.600 -6.243 1.00 24.60 C +ATOM 975 C GLN A 133 -11.800 -15.148 -6.286 1.00 24.60 C +ATOM 976 O GLN A 133 -12.282 -14.303 -5.533 1.00 24.60 O +ATOM 977 CB GLN A 133 -11.602 -17.348 -5.101 1.00 37.81 C +ATOM 978 CG GLN A 133 -12.463 -17.559 -3.867 1.00 37.81 C +ATOM 979 CD GLN A 133 -13.777 -18.270 -4.171 1.00 37.81 C +ATOM 980 OE1 GLN A 133 -13.886 -19.024 -5.140 1.00 37.81 O +ATOM 981 NE2 GLN A 133 -14.774 -18.043 -3.331 1.00 37.81 N +ATOM 982 N GLY A 134 -10.837 -14.864 -7.162 1.00 26.01 N +ATOM 983 CA GLY A 134 -10.312 -13.513 -7.266 1.00 26.01 C +ATOM 984 C GLY A 134 -11.275 -12.562 -7.952 1.00 26.01 C +ATOM 985 O GLY A 134 -11.505 -11.450 -7.490 1.00 26.01 O +ATOM 986 N VAL A 135 -11.841 -12.999 -9.068 1.00 18.85 N +ATOM 987 CA VAL A 135 -12.786 -12.179 -9.812 1.00 18.85 C +ATOM 988 C VAL A 135 -14.005 -11.872 -8.937 1.00 18.85 C +ATOM 989 O VAL A 135 -14.466 -12.736 -8.199 1.00 18.85 O +ATOM 990 CB VAL A 135 -13.248 -12.917 -11.082 1.00 32.88 C +ATOM 991 CG1 VAL A 135 -14.379 -12.169 -11.739 1.00 32.88 C +ATOM 992 CG2 VAL A 135 -12.078 -13.059 -12.042 1.00 32.88 C +ATOM 993 N THR A 136 -14.523 -10.650 -9.029 1.00 38.44 N +ATOM 994 CA THR A 136 -15.680 -10.257 -8.230 1.00 38.44 C +ATOM 995 C THR A 136 -17.000 -10.317 -9.007 1.00 38.44 C +ATOM 996 O THR A 136 -18.071 -10.458 -8.414 1.00 38.44 O +ATOM 997 CB THR A 136 -15.503 -8.831 -7.653 1.00 20.27 C +ATOM 998 OG1 THR A 136 -15.317 -7.896 -8.720 1.00 20.27 O +ATOM 999 CG2 THR A 136 -14.302 -8.776 -6.724 1.00 20.27 C +ATOM 1000 N THR A 137 -16.918 -10.205 -10.330 1.00 27.51 N +ATOM 1001 CA THR A 137 -18.098 -10.255 -11.184 1.00 27.51 C +ATOM 1002 C THR A 137 -17.793 -10.973 -12.493 1.00 27.51 C +ATOM 1003 O THR A 137 -16.776 -10.702 -13.137 1.00 27.51 O +ATOM 1004 CB THR A 137 -18.602 -8.843 -11.535 1.00 28.53 C +ATOM 1005 OG1 THR A 137 -19.130 -8.213 -10.362 1.00 28.53 O +ATOM 1006 CG2 THR A 137 -19.679 -8.915 -12.612 1.00 28.53 C +ATOM 1007 N ILE A 138 -18.667 -11.893 -12.890 1.00 29.29 N +ATOM 1008 CA ILE A 138 -18.462 -12.600 -14.143 1.00 29.29 C +ATOM 1009 C ILE A 138 -19.605 -12.322 -15.112 1.00 29.29 C +ATOM 1010 O ILE A 138 -20.777 -12.306 -14.730 1.00 29.29 O +ATOM 1011 CB ILE A 138 -18.316 -14.131 -13.929 1.00 26.06 C +ATOM 1012 CG1 ILE A 138 -17.978 -14.806 -15.266 1.00 26.06 C +ATOM 1013 CG2 ILE A 138 -19.594 -14.709 -13.328 1.00 26.06 C +ATOM 1014 CD1 ILE A 138 -17.704 -16.297 -15.157 1.00 26.06 C +ATOM 1015 N ILE A 139 -19.237 -12.077 -16.365 1.00 28.21 N +ATOM 1016 CA ILE A 139 -20.184 -11.800 -17.437 1.00 28.21 C +ATOM 1017 C ILE A 139 -19.742 -12.642 -18.632 1.00 28.21 C +ATOM 1018 O ILE A 139 -18.792 -12.283 -19.333 1.00 28.21 O +ATOM 1019 CB ILE A 139 -20.147 -10.322 -17.844 1.00 27.88 C +ATOM 1020 CG1 ILE A 139 -20.594 -9.444 -16.673 1.00 27.88 C +ATOM 1021 CG2 ILE A 139 -21.012 -10.106 -19.073 1.00 27.88 C +ATOM 1022 CD1 ILE A 139 -20.505 -7.959 -16.959 1.00 27.88 C +ATOM 1023 N ASP A 140 -20.420 -13.763 -18.855 1.00 34.56 N +ATOM 1024 CA ASP A 140 -20.062 -14.658 -19.949 1.00 34.56 C +ATOM 1025 C ASP A 140 -19.895 -13.923 -21.272 1.00 34.56 C +ATOM 1026 O ASP A 140 -20.819 -13.278 -21.757 1.00 34.56 O +ATOM 1027 CB ASP A 140 -21.104 -15.766 -20.090 1.00 40.11 C +ATOM 1028 CG ASP A 140 -20.648 -16.870 -21.019 1.00 40.11 C +ATOM 1029 OD1 ASP A 140 -20.949 -16.800 -22.226 1.00 40.11 O +ATOM 1030 OD2 ASP A 140 -19.969 -17.803 -20.540 1.00 40.11 O +ATOM 1031 N GLY A 141 -18.701 -14.018 -21.845 1.00 29.72 N +ATOM 1032 CA GLY A 141 -18.432 -13.343 -23.104 1.00 29.72 C +ATOM 1033 C GLY A 141 -19.121 -13.981 -24.299 1.00 29.72 C +ATOM 1034 O GLY A 141 -19.365 -13.320 -25.307 1.00 29.72 O +ATOM 1035 N ASN A 142 -19.441 -15.264 -24.187 1.00 40.44 N +ATOM 1036 CA ASN A 142 -20.098 -15.974 -25.276 1.00 40.44 C +ATOM 1037 C ASN A 142 -21.620 -15.846 -25.255 1.00 40.44 C +ATOM 1038 O ASN A 142 -22.272 -15.976 -26.294 1.00 40.44 O +ATOM 1039 CB ASN A 142 -19.708 -17.456 -25.243 1.00 53.61 C +ATOM 1040 CG ASN A 142 -18.256 -17.681 -25.619 1.00 53.61 C +ATOM 1041 OD1 ASN A 142 -17.834 -17.329 -26.715 1.00 32.37 O +ATOM 1042 ND2 ASN A 142 -17.485 -18.268 -24.711 1.00 32.37 N +ATOM 1043 N THR A 143 -22.184 -15.569 -24.083 1.00 57.64 N +ATOM 1044 CA THR A 143 -23.632 -15.466 -23.954 1.00 57.64 C +ATOM 1045 C THR A 143 -24.148 -14.171 -23.335 1.00 57.64 C +ATOM 1046 O THR A 143 -25.344 -13.894 -23.398 1.00 57.64 O +ATOM 1047 CB THR A 143 -24.149 -16.656 -23.152 1.00 45.07 C +ATOM 1048 N GLU A 144 -23.258 -13.378 -22.745 1.00 43.91 N +ATOM 1049 CA GLU A 144 -23.673 -12.133 -22.098 1.00 43.91 C +ATOM 1050 C GLU A 144 -22.794 -10.944 -22.446 1.00 43.91 C +ATOM 1051 O GLU A 144 -22.872 -9.904 -21.793 1.00 43.91 O +ATOM 1052 CB GLU A 144 -23.664 -12.307 -20.581 1.00160.31 C +ATOM 1053 CG GLU A 144 -24.474 -13.477 -20.079 1.00 53.51 C +ATOM 1054 CD GLU A 144 -24.321 -13.680 -18.585 1.00 53.51 C +ATOM 1055 OE1 GLU A 144 -23.179 -13.902 -18.127 1.00 53.51 O +ATOM 1056 OE2 GLU A 144 -25.341 -13.616 -17.869 1.00 53.51 O +ATOM 1057 N PHE A 145 -21.966 -11.094 -23.473 1.00 31.56 N +ATOM 1058 CA PHE A 145 -21.056 -10.034 -23.882 1.00 31.56 C +ATOM 1059 C PHE A 145 -21.712 -8.653 -23.875 1.00 31.56 C +ATOM 1060 O PHE A 145 -21.113 -7.675 -23.426 1.00 31.56 O +ATOM 1061 CB PHE A 145 -20.497 -10.336 -25.278 1.00 76.84 C +ATOM 1062 CG PHE A 145 -19.207 -9.617 -25.595 1.00 45.31 C +ATOM 1063 CD1 PHE A 145 -18.687 -9.642 -26.886 1.00 45.31 C +ATOM 1064 CD2 PHE A 145 -18.504 -8.932 -24.606 1.00 45.31 C +ATOM 1065 CE1 PHE A 145 -17.491 -8.997 -27.190 1.00 45.31 C +ATOM 1066 CE2 PHE A 145 -17.305 -8.284 -24.900 1.00 45.31 C +ATOM 1067 CZ PHE A 145 -16.797 -8.316 -26.196 1.00 45.31 C +ATOM 1068 N GLU A 146 -22.947 -8.583 -24.360 1.00 31.23 N +ATOM 1069 CA GLU A 146 -23.678 -7.322 -24.448 1.00 31.23 C +ATOM 1070 C GLU A 146 -23.967 -6.628 -23.114 1.00 31.23 C +ATOM 1071 O GLU A 146 -24.233 -5.425 -23.087 1.00 31.23 O +ATOM 1072 CB GLU A 146 -24.984 -7.540 -25.207 1.00151.11 C +ATOM 1073 N LYS A 147 -23.917 -7.368 -22.013 1.00 35.53 N +ATOM 1074 CA LYS A 147 -24.191 -6.773 -20.706 1.00 35.53 C +ATOM 1075 C LYS A 147 -23.192 -5.671 -20.340 1.00 35.53 C +ATOM 1076 O LYS A 147 -23.440 -4.878 -19.429 1.00 35.53 O +ATOM 1077 CB LYS A 147 -24.199 -7.854 -19.628 1.00 29.33 C +ATOM 1078 N LEU A 148 -22.071 -5.614 -21.058 1.00 32.41 N +ATOM 1079 CA LEU A 148 -21.048 -4.609 -20.788 1.00 32.41 C +ATOM 1080 C LEU A 148 -21.520 -3.201 -21.099 1.00 32.41 C +ATOM 1081 O LEU A 148 -20.999 -2.225 -20.559 1.00 32.41 O +ATOM 1082 CB LEU A 148 -19.780 -4.894 -21.600 1.00 36.66 C +ATOM 1083 CG LEU A 148 -18.900 -6.061 -21.158 1.00 36.66 C +ATOM 1084 CD1 LEU A 148 -17.652 -6.109 -22.035 1.00 36.66 C +ATOM 1085 CD2 LEU A 148 -18.511 -5.888 -19.698 1.00 36.66 C +ATOM 1086 N ALA A 149 -22.504 -3.088 -21.982 1.00 29.59 N +ATOM 1087 CA ALA A 149 -23.005 -1.775 -22.343 1.00 29.59 C +ATOM 1088 C ALA A 149 -23.995 -1.249 -21.304 1.00 29.59 C +ATOM 1089 O ALA A 149 -24.281 -0.053 -21.265 1.00 29.59 O +ATOM 1090 CB ALA A 149 -23.662 -1.833 -23.719 1.00 40.17 C +ATOM 1091 N ASP A 150 -24.481 -2.138 -20.441 1.00 31.37 N +ATOM 1092 CA ASP A 150 -25.468 -1.765 -19.428 1.00 31.37 C +ATOM 1093 C ASP A 150 -24.989 -1.895 -17.982 1.00 31.37 C +ATOM 1094 O ASP A 150 -25.554 -1.277 -17.083 1.00 31.37 O +ATOM 1095 CB ASP A 150 -26.725 -2.615 -19.613 1.00 80.73 C +ATOM 1096 CG ASP A 150 -27.154 -2.709 -21.063 1.00 80.73 C +ATOM 1097 OD1 ASP A 150 -27.517 -1.667 -21.647 1.00 80.73 O +ATOM 1098 OD2 ASP A 150 -27.123 -3.826 -21.621 1.00 80.73 O +ATOM 1099 N TYR A 151 -23.962 -2.706 -17.759 1.00 28.97 N +ATOM 1100 CA TYR A 151 -23.430 -2.914 -16.413 1.00 28.97 C +ATOM 1101 C TYR A 151 -23.153 -1.581 -15.728 1.00 28.97 C +ATOM 1102 O TYR A 151 -22.673 -0.636 -16.358 1.00 28.97 O +ATOM 1103 CB TYR A 151 -22.136 -3.726 -16.480 1.00 28.37 C +ATOM 1104 CG TYR A 151 -21.598 -4.160 -15.135 1.00 28.37 C +ATOM 1105 CD1 TYR A 151 -22.195 -5.200 -14.433 1.00 28.37 C +ATOM 1106 CD2 TYR A 151 -20.482 -3.540 -14.574 1.00 28.37 C +ATOM 1107 CE1 TYR A 151 -21.700 -5.619 -13.208 1.00 28.37 C +ATOM 1108 CE2 TYR A 151 -19.975 -3.952 -13.344 1.00 28.37 C +ATOM 1109 CZ TYR A 151 -20.590 -4.995 -12.667 1.00 28.37 C +ATOM 1110 OH TYR A 151 -20.091 -5.434 -11.461 1.00 28.37 O +ATOM 1111 N ASN A 152 -23.465 -1.505 -14.437 1.00 32.51 N +ATOM 1112 CA ASN A 152 -23.228 -0.281 -13.678 1.00 32.51 C +ATOM 1113 C ASN A 152 -21.826 -0.294 -13.077 1.00 32.51 C +ATOM 1114 O ASN A 152 -21.602 -0.834 -11.991 1.00 32.51 O +ATOM 1115 CB ASN A 152 -24.267 -0.122 -12.564 1.00 40.79 C +ATOM 1116 CG ASN A 152 -24.009 1.100 -11.703 1.00 40.79 C +ATOM 1117 OD1 ASN A 152 -23.516 2.122 -12.184 1.00 40.79 O +ATOM 1118 ND2 ASN A 152 -24.356 1.006 -10.425 1.00 40.79 N +ATOM 1119 N PHE A 153 -20.888 0.313 -13.793 1.00 27.21 N +ATOM 1120 CA PHE A 153 -19.504 0.370 -13.342 1.00 27.21 C +ATOM 1121 C PHE A 153 -19.261 1.375 -12.214 1.00 27.21 C +ATOM 1122 O PHE A 153 -18.159 1.463 -11.681 1.00 27.21 O +ATOM 1123 CB PHE A 153 -18.589 0.657 -14.535 1.00 30.74 C +ATOM 1124 CG PHE A 153 -18.384 -0.536 -15.430 1.00 30.74 C +ATOM 1125 CD1 PHE A 153 -17.644 -1.633 -14.988 1.00 30.74 C +ATOM 1126 CD2 PHE A 153 -18.939 -0.574 -16.708 1.00 30.74 C +ATOM 1127 CE1 PHE A 153 -17.460 -2.749 -15.805 1.00 30.74 C +ATOM 1128 CE2 PHE A 153 -18.759 -1.687 -17.530 1.00 30.74 C +ATOM 1129 CZ PHE A 153 -18.018 -2.773 -17.076 1.00 30.74 C +ATOM 1130 N ASN A 154 -20.290 2.125 -11.840 1.00 35.71 N +ATOM 1131 CA ASN A 154 -20.144 3.078 -10.749 1.00 35.71 C +ATOM 1132 C ASN A 154 -20.084 2.321 -9.426 1.00 35.71 C +ATOM 1133 O ASN A 154 -19.476 2.787 -8.461 1.00 35.71 O +ATOM 1134 CB ASN A 154 -21.325 4.049 -10.710 1.00 32.32 C +ATOM 1135 CG ASN A 154 -21.372 4.958 -11.916 1.00 32.32 C +ATOM 1136 OD1 ASN A 154 -20.509 5.816 -12.100 1.00 32.32 O +ATOM 1137 ND2 ASN A 154 -22.386 4.771 -12.751 1.00 32.32 N +ATOM 1138 N GLU A 155 -20.709 1.148 -9.383 1.00 28.05 N +ATOM 1139 CA GLU A 155 -20.734 0.359 -8.158 1.00 28.05 C +ATOM 1140 C GLU A 155 -20.276 -1.083 -8.347 1.00 28.05 C +ATOM 1141 O GLU A 155 -20.098 -1.818 -7.377 1.00 28.05 O +ATOM 1142 CB GLU A 155 -22.134 0.388 -7.564 1.00 29.53 C +ATOM 1143 N CYS A 156 -20.088 -1.483 -9.597 1.00 24.66 N +ATOM 1144 CA CYS A 156 -19.641 -2.834 -9.920 1.00 24.66 C +ATOM 1145 C CYS A 156 -20.240 -3.925 -9.038 1.00 24.66 C +ATOM 1146 O CYS A 156 -19.535 -4.566 -8.259 1.00 24.66 O +ATOM 1147 CB CYS A 156 -18.117 -2.907 -9.850 1.00 28.74 C +ATOM 1148 SG CYS A 156 -17.314 -1.768 -10.983 1.00 28.74 S +ATOM 1149 N PRO A 157 -21.557 -4.154 -9.158 1.00 32.25 N +ATOM 1150 CA PRO A 157 -22.269 -5.172 -8.381 1.00 32.25 C +ATOM 1151 C PRO A 157 -21.595 -6.545 -8.482 1.00 32.25 C +ATOM 1152 O PRO A 157 -21.258 -6.999 -9.575 1.00 32.25 O +ATOM 1153 CB PRO A 157 -23.653 -5.173 -9.021 1.00 35.41 C +ATOM 1154 CG PRO A 157 -23.818 -3.755 -9.450 1.00 35.41 C +ATOM 1155 CD PRO A 157 -22.481 -3.429 -10.047 1.00 35.41 C +ATOM 1156 N SER A 158 -21.415 -7.208 -7.344 1.00 22.14 N +ATOM 1157 CA SER A 158 -20.784 -8.522 -7.315 1.00 22.14 C +ATOM 1158 C SER A 158 -21.612 -9.627 -7.978 1.00 22.14 C +ATOM 1159 O SER A 158 -22.845 -9.579 -8.008 1.00 22.14 O +ATOM 1160 CB SER A 158 -20.489 -8.937 -5.869 1.00 46.12 C +ATOM 1161 OG SER A 158 -19.615 -8.025 -5.230 1.00 46.12 O +ATOM 1162 N ASN A 159 -20.915 -10.622 -8.514 1.00 32.03 N +ATOM 1163 CA ASN A 159 -21.553 -11.774 -9.139 1.00 32.03 C +ATOM 1164 C ASN A 159 -20.522 -12.884 -9.151 1.00 32.03 C +ATOM 1165 O ASN A 159 -19.851 -13.123 -10.155 1.00 32.03 O +ATOM 1166 CB ASN A 159 -22.019 -11.466 -10.562 1.00 34.50 C +ATOM 1167 CG ASN A 159 -22.942 -12.543 -11.105 1.00 34.50 C +ATOM 1168 OD1 ASN A 159 -23.810 -13.038 -10.389 1.00 34.50 O +ATOM 1169 ND2 ASN A 159 -22.762 -12.908 -12.368 1.00 34.50 N +ATOM 1170 N PRO A 160 -20.381 -13.574 -8.014 1.00 29.22 N +ATOM 1171 CA PRO A 160 -19.433 -14.673 -7.834 1.00 29.22 C +ATOM 1172 C PRO A 160 -19.456 -15.692 -8.967 1.00 29.22 C +ATOM 1173 O PRO A 160 -20.492 -15.909 -9.604 1.00 29.22 O +ATOM 1174 CB PRO A 160 -19.865 -15.283 -6.504 1.00 30.38 C +ATOM 1175 CG PRO A 160 -20.412 -14.107 -5.759 1.00 30.38 C +ATOM 1176 CD PRO A 160 -21.233 -13.421 -6.822 1.00 30.38 C +ATOM 1177 N VAL A 161 -18.302 -16.305 -9.212 1.00 34.12 N +ATOM 1178 CA VAL A 161 -18.176 -17.314 -10.248 1.00 34.12 C +ATOM 1179 C VAL A 161 -18.780 -18.615 -9.745 1.00 34.12 C +ATOM 1180 O VAL A 161 -18.441 -19.089 -8.659 1.00 34.12 O +ATOM 1181 CB VAL A 161 -16.703 -17.581 -10.608 1.00 33.66 C +ATOM 1182 CG1 VAL A 161 -16.619 -18.746 -11.581 1.00 33.66 C +ATOM 1183 CG2 VAL A 161 -16.078 -16.335 -11.217 1.00 33.66 C +ATOM 1184 N ARG A 162 -19.672 -19.188 -10.545 1.00 37.37 N +ATOM 1185 CA ARG A 162 -20.334 -20.440 -10.203 1.00 37.37 C +ATOM 1186 C ARG A 162 -20.523 -21.286 -11.461 1.00 37.37 C +ATOM 1187 O ARG A 162 -20.463 -20.771 -12.581 1.00 37.37 O +ATOM 1188 CB ARG A 162 -21.694 -20.148 -9.562 1.00 58.40 C +ATOM 1189 CG ARG A 162 -21.614 -19.634 -8.132 1.00 58.40 C +ATOM 1190 CD ARG A 162 -22.876 -18.881 -7.747 1.00 58.40 C +ATOM 1191 NE ARG A 162 -22.911 -17.563 -8.375 1.00 58.40 N +ATOM 1192 CZ ARG A 162 -23.934 -16.717 -8.301 1.00 58.40 C +ATOM 1193 NH1 ARG A 162 -25.029 -17.044 -7.625 1.00 58.40 N +ATOM 1194 NH2 ARG A 162 -23.855 -15.533 -8.899 1.00 58.40 N +ATOM 1195 N GLY A 163 -20.749 -22.583 -11.275 1.00 51.50 N +ATOM 1196 CA GLY A 163 -20.949 -23.462 -12.412 1.00 51.50 C +ATOM 1197 C GLY A 163 -19.657 -23.837 -13.111 1.00 51.50 C +ATOM 1198 O GLY A 163 -19.676 -24.442 -14.183 1.00 51.50 O +ATOM 1199 N TYR A 164 -18.531 -23.475 -12.506 1.00 31.04 N +ATOM 1200 CA TYR A 164 -17.223 -23.785 -13.068 1.00 31.04 C +ATOM 1201 C TYR A 164 -16.513 -24.770 -12.165 1.00 31.04 C +ATOM 1202 O TYR A 164 -16.366 -24.526 -10.969 1.00 31.04 O +ATOM 1203 CB TYR A 164 -16.371 -22.519 -13.191 1.00 33.29 C +ATOM 1204 CG TYR A 164 -16.635 -21.690 -14.423 1.00 33.29 C +ATOM 1205 CD1 TYR A 164 -15.947 -21.932 -15.614 1.00 33.29 C +ATOM 1206 CD2 TYR A 164 -17.563 -20.651 -14.396 1.00 33.29 C +ATOM 1207 CE1 TYR A 164 -16.178 -21.154 -16.749 1.00 33.29 C +ATOM 1208 CE2 TYR A 164 -17.805 -19.869 -15.518 1.00 33.29 C +ATOM 1209 CZ TYR A 164 -17.110 -20.121 -16.692 1.00 33.29 C +ATOM 1210 OH TYR A 164 -17.351 -19.328 -17.796 1.00 33.29 O +ATOM 1211 N GLY A 165 -16.085 -25.891 -12.732 1.00 34.29 N +ATOM 1212 CA GLY A 165 -15.369 -26.865 -11.940 1.00 34.29 C +ATOM 1213 C GLY A 165 -14.049 -26.229 -11.560 1.00 34.29 C +ATOM 1214 O GLY A 165 -13.416 -25.580 -12.396 1.00 34.29 O +ATOM 1215 N ILE A 166 -13.639 -26.397 -10.306 1.00 58.28 N +ATOM 1216 CA ILE A 166 -12.387 -25.828 -9.824 1.00 58.28 C +ATOM 1217 C ILE A 166 -11.308 -26.905 -9.792 1.00 58.28 C +ATOM 1218 O ILE A 166 -11.448 -27.910 -9.097 1.00 58.28 O +ATOM 1219 CB ILE A 166 -12.552 -25.249 -8.403 1.00 47.03 C +ATOM 1220 CG1 ILE A 166 -13.756 -24.306 -8.360 1.00 47.03 C +ATOM 1221 CG2 ILE A 166 -11.291 -24.511 -7.989 1.00 47.03 C +ATOM 1222 CD1 ILE A 166 -13.682 -23.150 -9.336 1.00 47.03 C +ATOM 1223 N TYR A 167 -10.231 -26.687 -10.541 1.00 66.47 N +ATOM 1224 CA TYR A 167 -9.134 -27.647 -10.608 1.00 66.47 C +ATOM 1225 C TYR A 167 -8.412 -27.807 -9.272 1.00 66.47 C +ATOM 1226 O TYR A 167 -7.175 -27.641 -9.250 1.00 66.47 O +ATOM 1227 CB TYR A 167 -8.145 -27.225 -11.689 1.00134.24 C +ATOM 1228 OXT TYR A 167 -9.086 -28.109 -8.265 1.00 74.08 O +TER 1229 TYR A 167 +ATOM 1230 N MET B 1 22.792 -7.756 5.297 1.00 22.24 N +ATOM 1231 CA MET B 1 23.945 -8.378 6.027 1.00 22.24 C +ATOM 1232 C MET B 1 23.552 -9.784 6.466 1.00 22.24 C +ATOM 1233 O MET B 1 22.426 -10.224 6.216 1.00 22.24 O +ATOM 1234 CB MET B 1 24.308 -7.545 7.260 1.00 43.51 C +ATOM 1235 CG MET B 1 24.335 -6.044 7.010 1.00 43.51 C +ATOM 1236 SD MET B 1 24.880 -5.074 8.442 1.00 43.51 S +ATOM 1237 CE MET B 1 23.960 -5.811 9.737 1.00 43.51 C +ATOM 1238 N LYS B 2 24.471 -10.492 7.117 1.00 28.19 N +ATOM 1239 CA LYS B 2 24.178 -11.843 7.582 1.00 28.19 C +ATOM 1240 C LYS B 2 23.032 -11.783 8.581 1.00 28.19 C +ATOM 1241 O LYS B 2 23.028 -10.941 9.475 1.00 28.19 O +ATOM 1242 CB LYS B 2 25.406 -12.463 8.238 1.00 30.49 C +ATOM 1243 N ALA B 3 22.065 -12.678 8.421 1.00 29.96 N +ATOM 1244 CA ALA B 3 20.914 -12.732 9.311 1.00 29.96 C +ATOM 1245 C ALA B 3 21.285 -13.481 10.587 1.00 29.96 C +ATOM 1246 O ALA B 3 22.131 -14.374 10.565 1.00 29.96 O +ATOM 1247 CB ALA B 3 19.747 -13.430 8.614 1.00 27.95 C +ATOM 1248 N VAL B 4 20.650 -13.117 11.696 1.00 32.84 N +ATOM 1249 CA VAL B 4 20.924 -13.765 12.970 1.00 32.84 C +ATOM 1250 C VAL B 4 20.181 -15.096 13.015 1.00 32.84 C +ATOM 1251 O VAL B 4 20.618 -16.050 13.654 1.00 32.84 O +ATOM 1252 CB VAL B 4 20.491 -12.866 14.150 1.00 33.89 C +ATOM 1253 CG1 VAL B 4 20.778 -13.555 15.475 1.00 33.89 C +ATOM 1254 CG2 VAL B 4 21.229 -11.537 14.070 1.00 33.89 C +ATOM 1255 N VAL B 5 19.052 -15.146 12.320 1.00 29.40 N +ATOM 1256 CA VAL B 5 18.235 -16.348 12.235 1.00 29.40 C +ATOM 1257 C VAL B 5 17.593 -16.329 10.846 1.00 29.40 C +ATOM 1258 O VAL B 5 17.490 -15.272 10.231 1.00 29.40 O +ATOM 1259 CB VAL B 5 17.169 -16.333 13.316 1.00 24.91 C +ATOM 1260 N PRO B 6 17.165 -17.497 10.334 1.00 28.68 N +ATOM 1261 CA PRO B 6 16.536 -17.578 9.009 1.00 28.68 C +ATOM 1262 C PRO B 6 15.388 -16.580 8.925 1.00 28.68 C +ATOM 1263 O PRO B 6 14.576 -16.493 9.839 1.00 28.68 O +ATOM 1264 CB PRO B 6 16.039 -19.018 8.947 1.00 43.96 C +ATOM 1265 CG PRO B 6 16.998 -19.753 9.839 1.00 43.96 C +ATOM 1266 CD PRO B 6 17.154 -18.812 11.000 1.00 43.96 C +ATOM 1267 N THR B 7 15.311 -15.846 7.821 1.00 20.74 N +ATOM 1268 CA THR B 7 14.269 -14.837 7.649 1.00 20.74 C +ATOM 1269 C THR B 7 13.359 -15.085 6.447 1.00 20.74 C +ATOM 1270 O THR B 7 12.245 -14.561 6.377 1.00 20.74 O +ATOM 1271 CB THR B 7 14.933 -13.443 7.525 1.00 40.81 C +ATOM 1272 OG1 THR B 7 15.183 -12.921 8.835 1.00 40.81 O +ATOM 1273 CG2 THR B 7 14.078 -12.493 6.742 1.00 40.81 C +ATOM 1274 N GLY B 8 13.837 -15.878 5.499 1.00 21.79 N +ATOM 1275 CA GLY B 8 13.052 -16.149 4.309 1.00 21.79 C +ATOM 1276 C GLY B 8 11.776 -16.940 4.524 1.00 21.79 C +ATOM 1277 O GLY B 8 11.799 -18.056 5.050 1.00 21.79 O +ATOM 1278 N LYS B 9 10.651 -16.347 4.140 1.00 27.42 N +ATOM 1279 CA LYS B 9 9.363 -17.018 4.235 1.00 27.42 C +ATOM 1280 C LYS B 9 8.873 -17.115 2.800 1.00 27.42 C +ATOM 1281 O LYS B 9 8.416 -16.133 2.206 1.00 27.42 O +ATOM 1282 CB LYS B 9 8.394 -16.231 5.120 1.00 27.40 C +ATOM 1283 CG LYS B 9 8.742 -16.352 6.603 1.00 27.40 C +ATOM 1284 CD LYS B 9 7.666 -15.770 7.516 1.00 27.40 C +ATOM 1285 CE LYS B 9 7.648 -14.254 7.477 1.00 27.40 C +ATOM 1286 NZ LYS B 9 6.659 -13.703 8.441 1.00 27.40 N +ATOM 1287 N ILE B 10 8.998 -18.322 2.249 1.00 22.33 N +ATOM 1288 CA ILE B 10 8.650 -18.608 0.861 1.00 22.33 C +ATOM 1289 C ILE B 10 7.226 -19.037 0.573 1.00 22.33 C +ATOM 1290 O ILE B 10 6.686 -19.922 1.235 1.00 22.33 O +ATOM 1291 CB ILE B 10 9.532 -19.748 0.288 1.00 30.02 C +ATOM 1292 CG1 ILE B 10 11.007 -19.492 0.593 1.00 30.02 C +ATOM 1293 CG2 ILE B 10 9.275 -19.907 -1.202 1.00 30.02 C +ATOM 1294 CD1 ILE B 10 11.555 -18.267 -0.016 1.00 30.02 C +ATOM 1295 N TYR B 11 6.626 -18.405 -0.426 1.00 22.48 N +ATOM 1296 CA TYR B 11 5.308 -18.811 -0.883 1.00 22.48 C +ATOM 1297 C TYR B 11 5.692 -19.562 -2.158 1.00 22.48 C +ATOM 1298 O TYR B 11 6.125 -18.946 -3.139 1.00 22.48 O +ATOM 1299 CB TYR B 11 4.422 -17.629 -1.258 1.00 27.24 C +ATOM 1300 CG TYR B 11 3.083 -18.093 -1.767 1.00 27.24 C +ATOM 1301 CD1 TYR B 11 2.130 -18.614 -0.892 1.00 27.24 C +ATOM 1302 CD2 TYR B 11 2.793 -18.087 -3.132 1.00 27.24 C +ATOM 1303 CE1 TYR B 11 0.924 -19.122 -1.360 1.00 27.24 C +ATOM 1304 CE2 TYR B 11 1.588 -18.593 -3.611 1.00 27.24 C +ATOM 1305 CZ TYR B 11 0.660 -19.108 -2.715 1.00 27.24 C +ATOM 1306 OH TYR B 11 -0.537 -19.604 -3.170 1.00 27.24 O +ATOM 1307 N LEU B 12 5.568 -20.884 -2.132 1.00 27.46 N +ATOM 1308 CA LEU B 12 5.933 -21.701 -3.283 1.00 27.46 C +ATOM 1309 C LEU B 12 4.754 -21.899 -4.221 1.00 27.46 C +ATOM 1310 O LEU B 12 3.937 -22.810 -4.040 1.00 27.46 O +ATOM 1311 CB LEU B 12 6.472 -23.056 -2.806 1.00 30.37 C +ATOM 1312 CG LEU B 12 7.044 -24.008 -3.862 1.00 30.37 C +ATOM 1313 CD1 LEU B 12 8.087 -23.287 -4.720 1.00 30.37 C +ATOM 1314 CD2 LEU B 12 7.660 -25.218 -3.158 1.00 30.37 C +ATOM 1315 N GLY B 13 4.675 -21.038 -5.229 1.00 21.10 N +ATOM 1316 CA GLY B 13 3.589 -21.109 -6.184 1.00 21.10 C +ATOM 1317 C GLY B 13 3.917 -22.043 -7.327 1.00 21.10 C +ATOM 1318 O GLY B 13 5.031 -22.026 -7.858 1.00 21.10 O +ATOM 1319 N SER B 14 2.944 -22.858 -7.716 1.00 28.31 N +ATOM 1320 CA SER B 14 3.162 -23.805 -8.796 1.00 28.31 C +ATOM 1321 C SER B 14 1.919 -24.562 -9.205 1.00 28.31 C +ATOM 1322 O SER B 14 1.033 -24.810 -8.389 1.00 28.31 O +ATOM 1323 CB SER B 14 4.218 -24.833 -8.396 1.00 35.75 C +ATOM 1324 OG SER B 14 4.183 -25.932 -9.289 1.00 35.75 O +ATOM 1325 N PRO B 15 1.837 -24.939 -10.489 1.00 36.08 N +ATOM 1326 CA PRO B 15 0.685 -25.692 -10.999 1.00 36.08 C +ATOM 1327 C PRO B 15 0.811 -27.093 -10.404 1.00 36.08 C +ATOM 1328 O PRO B 15 1.881 -27.458 -9.910 1.00 36.08 O +ATOM 1329 CB PRO B 15 0.912 -25.700 -12.512 1.00 38.15 C +ATOM 1330 CG PRO B 15 1.751 -24.470 -12.748 1.00 38.15 C +ATOM 1331 CD PRO B 15 2.712 -24.506 -11.592 1.00 38.15 C +ATOM 1332 N PHE B 16 -0.259 -27.878 -10.442 1.00 41.19 N +ATOM 1333 CA PHE B 16 -0.180 -29.224 -9.890 1.00 41.19 C +ATOM 1334 C PHE B 16 -0.958 -30.249 -10.728 1.00 41.19 C +ATOM 1335 O PHE B 16 -1.346 -29.968 -11.868 1.00 41.19 O +ATOM 1336 CB PHE B 16 -0.669 -29.209 -8.439 1.00 32.67 C +ATOM 1337 CG PHE B 16 0.138 -30.077 -7.515 1.00 32.67 C +ATOM 1338 CD1 PHE B 16 1.521 -29.956 -7.457 1.00 32.67 C +ATOM 1339 CD2 PHE B 16 -0.484 -31.008 -6.690 1.00 32.67 C +ATOM 1340 CE1 PHE B 16 2.276 -30.745 -6.596 1.00 32.67 C +ATOM 1341 CE2 PHE B 16 0.263 -31.804 -5.823 1.00 32.67 C +ATOM 1342 CZ PHE B 16 1.646 -31.671 -5.778 1.00 32.67 C +ATOM 1343 N TYR B 17 -1.163 -31.441 -10.172 1.00124.96 N +ATOM 1344 CA TYR B 17 -1.880 -32.508 -10.859 1.00124.96 C +ATOM 1345 C TYR B 17 -1.036 -33.107 -11.979 1.00124.96 C +ATOM 1346 O TYR B 17 -1.002 -34.330 -12.153 1.00124.96 O +ATOM 1347 CB TYR B 17 -3.206 -31.990 -11.419 1.00201.48 C +ATOM 1348 CG TYR B 17 -3.364 -30.488 -11.329 1.00 20.00 C +ATOM 1349 CD1 TYR B 17 -3.664 -29.876 -10.119 1.00 20.00 C +ATOM 1350 CD2 TYR B 17 -3.213 -29.689 -12.454 1.00 20.00 C +ATOM 1351 CE1 TYR B 17 -3.810 -28.506 -10.028 1.00 20.00 C +ATOM 1352 CE2 TYR B 17 -3.356 -28.316 -12.383 1.00 20.00 C +ATOM 1353 CZ TYR B 17 -3.653 -27.727 -11.169 1.00 20.00 C +ATOM 1354 OH TYR B 17 -3.797 -26.361 -11.086 1.00 20.00 O +ATOM 1355 N SER B 18 -0.361 -32.255 -12.748 1.00 50.80 N +ATOM 1356 CA SER B 18 0.374 -32.709 -13.932 1.00 50.80 C +ATOM 1357 C SER B 18 1.641 -33.394 -13.429 1.00 50.80 C +ATOM 1358 O SER B 18 2.302 -32.917 -12.508 1.00 50.80 O +ATOM 1359 CB SER B 18 0.740 -31.536 -14.830 1.00 78.61 C +ATOM 1360 N ASP B 19 1.969 -34.515 -14.056 1.00 43.89 N +ATOM 1361 CA ASP B 19 3.137 -35.313 -13.704 1.00 43.89 C +ATOM 1362 C ASP B 19 4.419 -34.513 -13.485 1.00 43.89 C +ATOM 1363 O ASP B 19 4.980 -34.516 -12.393 1.00 43.89 O +ATOM 1364 CB ASP B 19 3.379 -36.363 -14.793 1.00186.67 C +ATOM 1365 CG ASP B 19 4.536 -37.287 -14.468 1.00172.26 C +ATOM 1366 OD1 ASP B 19 5.672 -36.795 -14.303 1.00172.26 O +ATOM 1367 OD2 ASP B 19 4.307 -38.512 -14.381 1.00172.26 O +ATOM 1368 N ALA B 20 4.881 -33.841 -14.532 1.00 33.79 N +ATOM 1369 CA ALA B 20 6.114 -33.062 -14.469 1.00 33.79 C +ATOM 1370 C ALA B 20 6.055 -31.913 -13.464 1.00 33.79 C +ATOM 1371 O ALA B 20 7.061 -31.566 -12.836 1.00 33.79 O +ATOM 1372 CB ALA B 20 6.457 -32.524 -15.861 1.00 39.44 C +ATOM 1373 N GLN B 21 4.875 -31.329 -13.312 1.00 31.55 N +ATOM 1374 CA GLN B 21 4.690 -30.212 -12.396 1.00 31.55 C +ATOM 1375 C GLN B 21 4.790 -30.644 -10.937 1.00 31.55 C +ATOM 1376 O GLN B 21 5.297 -29.902 -10.101 1.00 31.55 O +ATOM 1377 CB GLN B 21 3.340 -29.550 -12.660 1.00 23.15 C +ATOM 1378 CG GLN B 21 3.175 -29.071 -14.086 1.00 31.95 C +ATOM 1379 CD GLN B 21 1.832 -28.426 -14.321 1.00 31.95 C +ATOM 1380 OE1 GLN B 21 0.847 -28.775 -13.673 1.00 31.95 O +ATOM 1381 NE2 GLN B 21 1.778 -27.491 -15.263 1.00 31.95 N +ATOM 1382 N ARG B 22 4.304 -31.842 -10.626 1.00 38.28 N +ATOM 1383 CA ARG B 22 4.373 -32.334 -9.257 1.00 38.28 C +ATOM 1384 C ARG B 22 5.826 -32.612 -8.910 1.00 38.28 C +ATOM 1385 O ARG B 22 6.290 -32.303 -7.811 1.00 38.28 O +ATOM 1386 CB ARG B 22 3.548 -33.608 -9.103 1.00 81.96 C +ATOM 1387 CG ARG B 22 2.062 -33.376 -9.242 1.00 67.25 C +ATOM 1388 CD ARG B 22 1.281 -34.617 -8.888 1.00 67.25 C +ATOM 1389 NE ARG B 22 -0.135 -34.320 -8.711 1.00 67.25 N +ATOM 1390 CZ ARG B 22 -1.012 -35.167 -8.185 1.00 67.25 C +ATOM 1391 NH1 ARG B 22 -0.617 -36.370 -7.787 1.00 67.25 N +ATOM 1392 NH2 ARG B 22 -2.283 -34.809 -8.045 1.00 67.25 N +ATOM 1393 N GLU B 23 6.536 -33.192 -9.870 1.00 31.30 N +ATOM 1394 CA GLU B 23 7.945 -33.519 -9.720 1.00 31.30 C +ATOM 1395 C GLU B 23 8.751 -32.254 -9.431 1.00 31.30 C +ATOM 1396 O GLU B 23 9.615 -32.242 -8.552 1.00 31.30 O +ATOM 1397 CB GLU B 23 8.448 -34.186 -11.005 1.00 78.55 C +ATOM 1398 CG GLU B 23 9.953 -34.353 -11.100 1.00 78.55 C +ATOM 1399 CD GLU B 23 10.381 -34.962 -12.425 1.00 78.55 C +ATOM 1400 OE1 GLU B 23 9.959 -34.446 -13.483 1.00 78.55 O +ATOM 1401 OE2 GLU B 23 11.143 -35.952 -12.411 1.00 78.55 O +ATOM 1402 N ARG B 24 8.472 -31.196 -10.186 1.00 25.54 N +ATOM 1403 CA ARG B 24 9.169 -29.923 -10.001 1.00 25.54 C +ATOM 1404 C ARG B 24 8.929 -29.436 -8.579 1.00 25.54 C +ATOM 1405 O ARG B 24 9.865 -29.065 -7.873 1.00 25.54 O +ATOM 1406 CB ARG B 24 8.649 -28.884 -10.993 1.00 30.92 C +ATOM 1407 CG ARG B 24 8.941 -29.214 -12.442 1.00 30.92 C +ATOM 1408 CD ARG B 24 8.074 -28.381 -13.372 1.00 30.92 C +ATOM 1409 NE ARG B 24 8.313 -28.693 -14.775 1.00 30.92 N +ATOM 1410 CZ ARG B 24 7.522 -28.300 -15.768 1.00 30.92 C +ATOM 1411 NH1 ARG B 24 6.436 -27.581 -15.512 1.00 30.92 N +ATOM 1412 NH2 ARG B 24 7.816 -28.623 -17.021 1.00 30.92 N +ATOM 1413 N ALA B 25 7.665 -29.446 -8.172 1.00 41.83 N +ATOM 1414 CA ALA B 25 7.281 -29.017 -6.832 1.00 41.83 C +ATOM 1415 C ALA B 25 8.038 -29.822 -5.782 1.00 41.83 C +ATOM 1416 O ALA B 25 8.623 -29.259 -4.860 1.00 41.83 O +ATOM 1417 CB ALA B 25 5.772 -29.188 -6.640 1.00 24.78 C +ATOM 1418 N ALA B 26 8.037 -31.142 -5.934 1.00 31.18 N +ATOM 1419 CA ALA B 26 8.724 -32.016 -4.988 1.00 31.18 C +ATOM 1420 C ALA B 26 10.211 -31.690 -4.892 1.00 31.18 C +ATOM 1421 O ALA B 26 10.775 -31.628 -3.799 1.00 31.18 O +ATOM 1422 CB ALA B 26 8.536 -33.471 -5.397 1.00153.98 C +ATOM 1423 N LYS B 27 10.846 -31.489 -6.040 1.00 30.99 N +ATOM 1424 CA LYS B 27 12.269 -31.185 -6.068 1.00 30.99 C +ATOM 1425 C LYS B 27 12.551 -29.803 -5.474 1.00 30.99 C +ATOM 1426 O LYS B 27 13.567 -29.598 -4.811 1.00 30.99 O +ATOM 1427 CB LYS B 27 12.788 -31.257 -7.503 1.00 56.31 C +ATOM 1428 CG LYS B 27 14.290 -31.091 -7.634 1.00 56.31 C +ATOM 1429 CD LYS B 27 14.719 -31.270 -9.081 1.00 56.31 C +ATOM 1430 CE LYS B 27 16.210 -31.039 -9.265 1.00 56.31 C +ATOM 1431 NZ LYS B 27 16.603 -31.169 -10.696 1.00 56.31 N +ATOM 1432 N ALA B 28 11.645 -28.861 -5.716 1.00 33.03 N +ATOM 1433 CA ALA B 28 11.789 -27.504 -5.199 1.00 33.03 C +ATOM 1434 C ALA B 28 11.869 -27.540 -3.675 1.00 33.03 C +ATOM 1435 O ALA B 28 12.735 -26.910 -3.069 1.00 33.03 O +ATOM 1436 CB ALA B 28 10.605 -26.651 -5.643 1.00 25.65 C +ATOM 1437 N LYS B 29 10.959 -28.287 -3.059 1.00 47.27 N +ATOM 1438 CA LYS B 29 10.936 -28.409 -1.608 1.00 47.27 C +ATOM 1439 C LYS B 29 12.271 -28.902 -1.072 1.00 47.27 C +ATOM 1440 O LYS B 29 12.822 -28.325 -0.135 1.00 47.27 O +ATOM 1441 CB LYS B 29 9.840 -29.373 -1.175 1.00 40.36 C +ATOM 1442 CG LYS B 29 8.442 -28.858 -1.399 1.00 33.35 C +ATOM 1443 CD LYS B 29 7.446 -29.846 -0.831 1.00 33.35 C +ATOM 1444 CE LYS B 29 6.030 -29.385 -1.041 1.00 33.35 C +ATOM 1445 NZ LYS B 29 5.104 -30.403 -0.490 1.00 33.35 N +ATOM 1446 N GLU B 30 12.783 -29.980 -1.660 1.00 32.31 N +ATOM 1447 CA GLU B 30 14.062 -30.536 -1.232 1.00 32.31 C +ATOM 1448 C GLU B 30 15.129 -29.451 -1.274 1.00 32.31 C +ATOM 1449 O GLU B 30 15.828 -29.212 -0.289 1.00 32.31 O +ATOM 1450 CB GLU B 30 14.488 -31.686 -2.147 1.00 64.50 C +ATOM 1451 CG GLU B 30 13.594 -32.911 -2.101 1.00 64.50 C +ATOM 1452 CD GLU B 30 14.126 -34.037 -2.968 1.00 64.50 C +ATOM 1453 OE1 GLU B 30 15.268 -34.482 -2.724 1.00 64.50 O +ATOM 1454 OE2 GLU B 30 13.406 -34.474 -3.894 1.00 64.50 O +ATOM 1455 N LEU B 31 15.252 -28.803 -2.430 1.00 29.00 N +ATOM 1456 CA LEU B 31 16.232 -27.738 -2.621 1.00 29.00 C +ATOM 1457 C LEU B 31 16.092 -26.630 -1.575 1.00 29.00 C +ATOM 1458 O LEU B 31 17.075 -26.219 -0.954 1.00 29.00 O +ATOM 1459 CB LEU B 31 16.085 -27.148 -4.029 1.00 25.81 C +ATOM 1460 CG LEU B 31 16.616 -28.020 -5.176 1.00 25.81 C +ATOM 1461 CD1 LEU B 31 16.249 -27.415 -6.521 1.00 25.81 C +ATOM 1462 CD2 LEU B 31 18.128 -28.148 -5.052 1.00 25.81 C +ATOM 1463 N LEU B 32 14.867 -26.154 -1.383 1.00 27.76 N +ATOM 1464 CA LEU B 32 14.600 -25.086 -0.426 1.00 27.76 C +ATOM 1465 C LEU B 32 14.917 -25.512 1.004 1.00 27.76 C +ATOM 1466 O LEU B 32 15.496 -24.746 1.777 1.00 27.76 O +ATOM 1467 CB LEU B 32 13.138 -24.643 -0.545 1.00 23.11 C +ATOM 1468 CG LEU B 32 12.804 -24.023 -1.905 1.00 23.11 C +ATOM 1469 CD1 LEU B 32 11.309 -23.828 -2.031 1.00 23.11 C +ATOM 1470 CD2 LEU B 32 13.546 -22.701 -2.059 1.00 23.11 C +ATOM 1471 N ALA B 33 14.543 -26.739 1.352 1.00 34.73 N +ATOM 1472 CA ALA B 33 14.806 -27.259 2.689 1.00 34.73 C +ATOM 1473 C ALA B 33 16.308 -27.262 2.960 1.00 34.73 C +ATOM 1474 O ALA B 33 16.741 -27.313 4.108 1.00 34.73 O +ATOM 1475 CB ALA B 33 14.243 -28.669 2.826 1.00 28.40 C +ATOM 1476 N LYS B 34 17.102 -27.202 1.896 1.00 32.33 N +ATOM 1477 CA LYS B 34 18.552 -27.185 2.046 1.00 32.33 C +ATOM 1478 C LYS B 34 19.076 -25.755 2.158 1.00 32.33 C +ATOM 1479 O LYS B 34 20.278 -25.537 2.327 1.00 32.33 O +ATOM 1480 CB LYS B 34 19.222 -27.871 0.849 1.00 62.69 C +ATOM 1481 CG LYS B 34 18.966 -29.367 0.740 1.00 62.69 C +ATOM 1482 CD LYS B 34 19.737 -29.965 -0.433 1.00 62.69 C +ATOM 1483 CE LYS B 34 19.609 -31.485 -0.494 1.00 62.69 C +ATOM 1484 NZ LYS B 34 18.213 -31.944 -0.747 1.00 62.69 N +ATOM 1485 N ASN B 35 18.178 -24.778 2.066 1.00 29.95 N +ATOM 1486 CA ASN B 35 18.598 -23.384 2.128 1.00 29.95 C +ATOM 1487 C ASN B 35 18.548 -22.800 3.542 1.00 29.95 C +ATOM 1488 O ASN B 35 17.470 -22.635 4.117 1.00 29.95 O +ATOM 1489 CB ASN B 35 17.742 -22.538 1.184 1.00 22.35 C +ATOM 1490 CG ASN B 35 18.414 -21.242 0.815 1.00 22.35 C +ATOM 1491 OD1 ASN B 35 18.916 -20.524 1.686 1.00 22.35 O +ATOM 1492 ND2 ASN B 35 18.436 -20.930 -0.479 1.00 22.35 N +ATOM 1493 N PRO B 36 19.725 -22.455 4.105 1.00 27.40 N +ATOM 1494 CA PRO B 36 19.906 -21.885 5.449 1.00 27.40 C +ATOM 1495 C PRO B 36 19.231 -20.531 5.682 1.00 27.40 C +ATOM 1496 O PRO B 36 19.071 -20.108 6.828 1.00 27.40 O +ATOM 1497 CB PRO B 36 21.429 -21.754 5.583 1.00 33.37 C +ATOM 1498 CG PRO B 36 21.978 -22.655 4.531 1.00 33.37 C +ATOM 1499 CD PRO B 36 21.014 -22.510 3.396 1.00 33.37 C +ATOM 1500 N SER B 37 18.863 -19.843 4.605 1.00 30.41 N +ATOM 1501 CA SER B 37 18.243 -18.526 4.734 1.00 30.41 C +ATOM 1502 C SER B 37 16.736 -18.621 4.890 1.00 30.41 C +ATOM 1503 O SER B 37 16.074 -17.635 5.204 1.00 30.41 O +ATOM 1504 CB SER B 37 18.565 -17.663 3.512 1.00 21.59 C +ATOM 1505 OG SER B 37 17.912 -18.169 2.358 1.00 21.59 O +ATOM 1506 N ILE B 38 16.204 -19.818 4.679 1.00 28.55 N +ATOM 1507 CA ILE B 38 14.775 -20.051 4.766 1.00 28.55 C +ATOM 1508 C ILE B 38 14.294 -20.383 6.173 1.00 28.55 C +ATOM 1509 O ILE B 38 14.851 -21.241 6.852 1.00 28.55 O +ATOM 1510 CB ILE B 38 14.361 -21.176 3.797 1.00 24.01 C +ATOM 1511 CG1 ILE B 38 14.694 -20.742 2.364 1.00 24.01 C +ATOM 1512 CG2 ILE B 38 12.881 -21.489 3.948 1.00 24.01 C +ATOM 1513 CD1 ILE B 38 14.294 -21.733 1.281 1.00 24.01 C +ATOM 1514 N ALA B 39 13.259 -19.679 6.612 1.00 27.63 N +ATOM 1515 CA ALA B 39 12.699 -19.916 7.928 1.00 27.63 C +ATOM 1516 C ALA B 39 11.434 -20.732 7.752 1.00 27.63 C +ATOM 1517 O ALA B 39 11.062 -21.512 8.624 1.00 27.63 O +ATOM 1518 CB ALA B 39 12.383 -18.595 8.619 1.00 24.44 C +ATOM 1519 N HSD B 40 10.780 -20.564 6.610 1.00 21.81 N +ATOM 1520 CA HSD B 40 9.544 -21.284 6.358 1.00 21.81 C +ATOM 1521 C HSD B 40 9.158 -21.305 4.890 1.00 21.81 C +ATOM 1522 O HSD B 40 9.384 -20.340 4.156 1.00 21.81 O +ATOM 1523 CB HSD B 40 8.412 -20.661 7.183 1.00 20.59 C +ATOM 1524 CG HSD B 40 7.076 -21.300 6.971 1.00 20.59 C +ATOM 1525 ND1 HSD B 40 6.138 -20.795 6.096 1.00 20.59 N +ATOM 1526 CD2 HSD B 40 6.513 -22.399 7.529 1.00 20.59 C +ATOM 1527 CE1 HSD B 40 5.055 -21.553 6.125 1.00 20.59 C +ATOM 1528 NE2 HSD B 40 5.256 -22.533 6.988 1.00 20.59 N +ATOM 1529 N VAL B 41 8.578 -22.423 4.473 1.00 27.80 N +ATOM 1530 CA VAL B 41 8.125 -22.593 3.107 1.00 27.80 C +ATOM 1531 C VAL B 41 6.663 -23.020 3.110 1.00 27.80 C +ATOM 1532 O VAL B 41 6.291 -23.982 3.785 1.00 27.80 O +ATOM 1533 CB VAL B 41 8.940 -23.676 2.368 1.00 32.62 C +ATOM 1534 CG1 VAL B 41 8.385 -23.864 0.966 1.00 32.62 C +ATOM 1535 CG2 VAL B 41 10.404 -23.288 2.319 1.00 32.62 C +ATOM 1536 N PHE B 42 5.835 -22.296 2.366 1.00 23.52 N +ATOM 1537 CA PHE B 42 4.421 -22.633 2.266 1.00 23.52 C +ATOM 1538 C PHE B 42 4.110 -23.085 0.847 1.00 23.52 C +ATOM 1539 O PHE B 42 4.387 -22.366 -0.119 1.00 23.52 O +ATOM 1540 CB PHE B 42 3.529 -21.431 2.596 1.00 25.58 C +ATOM 1541 CG PHE B 42 2.051 -21.724 2.465 1.00 25.58 C +ATOM 1542 CD1 PHE B 42 1.361 -22.377 3.488 1.00 25.58 C +ATOM 1543 CD2 PHE B 42 1.359 -21.369 1.313 1.00 25.58 C +ATOM 1544 CE1 PHE B 42 -0.004 -22.673 3.364 1.00 25.58 C +ATOM 1545 CE2 PHE B 42 0.000 -21.657 1.173 1.00 25.58 C +ATOM 1546 CZ PHE B 42 -0.687 -22.314 2.208 1.00 25.58 C +ATOM 1547 N PHE B 43 3.538 -24.278 0.730 1.00 30.34 N +ATOM 1548 CA PHE B 43 3.155 -24.830 -0.559 1.00 30.34 C +ATOM 1549 C PHE B 43 1.650 -25.043 -0.481 1.00 30.34 C +ATOM 1550 O PHE B 43 1.171 -25.846 0.319 1.00 30.34 O +ATOM 1551 CB PHE B 43 3.865 -26.161 -0.818 1.00 34.62 C +ATOM 1552 CG PHE B 43 3.639 -26.701 -2.201 1.00 34.62 C +ATOM 1553 CD1 PHE B 43 4.014 -25.959 -3.318 1.00 34.62 C +ATOM 1554 CD2 PHE B 43 3.035 -27.940 -2.391 1.00 34.62 C +ATOM 1555 CE1 PHE B 43 3.790 -26.441 -4.604 1.00 34.62 C +ATOM 1556 CE2 PHE B 43 2.808 -28.432 -3.676 1.00 34.62 C +ATOM 1557 CZ PHE B 43 3.185 -27.682 -4.783 1.00 34.62 C +ATOM 1558 N PRO B 44 0.886 -24.320 -1.312 1.00 28.85 N +ATOM 1559 CA PRO B 44 -0.573 -24.386 -1.364 1.00 28.85 C +ATOM 1560 C PRO B 44 -1.240 -25.754 -1.506 1.00 28.85 C +ATOM 1561 O PRO B 44 -2.342 -25.958 -0.996 1.00 28.85 O +ATOM 1562 CB PRO B 44 -0.913 -23.449 -2.522 1.00 26.59 C +ATOM 1563 CG PRO B 44 0.289 -23.544 -3.400 1.00 26.59 C +ATOM 1564 CD PRO B 44 1.401 -23.474 -2.403 1.00 26.59 C +ATOM 1565 N PHE B 45 -0.591 -26.695 -2.179 1.00 43.01 N +ATOM 1566 CA PHE B 45 -1.210 -28.000 -2.359 1.00 43.01 C +ATOM 1567 C PHE B 45 -0.940 -29.040 -1.279 1.00 43.01 C +ATOM 1568 O PHE B 45 -1.540 -30.113 -1.294 1.00 43.01 O +ATOM 1569 CB PHE B 45 -0.856 -28.563 -3.741 1.00 27.80 C +ATOM 1570 CG PHE B 45 -1.450 -27.774 -4.874 1.00 27.80 C +ATOM 1571 CD1 PHE B 45 -0.713 -26.786 -5.514 1.00 27.80 C +ATOM 1572 CD2 PHE B 45 -2.771 -27.974 -5.253 1.00 27.80 C +ATOM 1573 CE1 PHE B 45 -1.281 -26.007 -6.513 1.00 27.80 C +ATOM 1574 CE2 PHE B 45 -3.351 -27.202 -6.250 1.00 27.80 C +ATOM 1575 CZ PHE B 45 -2.603 -26.211 -6.885 1.00 27.80 C +ATOM 1576 N ASP B 46 -0.064 -28.729 -0.331 1.00 55.43 N +ATOM 1577 CA ASP B 46 0.228 -29.687 0.725 1.00 55.43 C +ATOM 1578 C ASP B 46 -1.019 -30.101 1.484 1.00 55.43 C +ATOM 1579 O ASP B 46 -1.622 -31.133 1.192 1.00 55.43 O +ATOM 1580 CB ASP B 46 1.255 -29.125 1.702 1.00 54.98 C +ATOM 1581 CG ASP B 46 2.648 -29.158 1.140 1.00 54.98 C +ATOM 1582 OD1 ASP B 46 2.890 -30.007 0.261 1.00 54.98 O +ATOM 1583 OD2 ASP B 46 3.496 -28.356 1.575 1.00 54.98 O +ATOM 1584 N ASP B 47 -1.402 -29.297 2.464 1.00 76.12 N +ATOM 1585 CA ASP B 47 -2.582 -29.592 3.255 1.00 76.12 C +ATOM 1586 C ASP B 47 -3.753 -28.838 2.652 1.00 76.12 C +ATOM 1587 O ASP B 47 -3.558 -27.878 1.905 1.00 76.12 O +ATOM 1588 CB ASP B 47 -2.351 -29.164 4.700 1.00123.60 C +ATOM 1589 CG ASP B 47 -1.113 -29.801 5.293 1.00 57.67 C +ATOM 1590 OD1 ASP B 47 -1.094 -31.043 5.426 1.00 57.67 O +ATOM 1591 OD2 ASP B 47 -0.154 -29.064 5.612 1.00 57.67 O +ATOM 1592 N GLY B 48 -4.966 -29.275 2.968 1.00 32.50 N +ATOM 1593 CA GLY B 48 -6.138 -28.615 2.426 1.00 32.50 C +ATOM 1594 C GLY B 48 -7.251 -28.446 3.437 1.00 32.50 C +ATOM 1595 O GLY B 48 -7.217 -29.040 4.514 1.00 32.50 O +ATOM 1596 N PHE B 49 -8.233 -27.620 3.089 1.00 46.39 N +ATOM 1597 CA PHE B 49 -9.381 -27.369 3.950 1.00 46.39 C +ATOM 1598 C PHE B 49 -10.467 -28.378 3.608 1.00 46.39 C +ATOM 1599 O PHE B 49 -10.741 -28.638 2.434 1.00 46.39 O +ATOM 1600 CB PHE B 49 -9.926 -25.959 3.727 1.00 36.27 C +ATOM 1601 CG PHE B 49 -11.187 -25.665 4.498 1.00 36.27 C +ATOM 1602 CD1 PHE B 49 -11.131 -25.288 5.836 1.00 36.27 C +ATOM 1603 CD2 PHE B 49 -12.433 -25.777 3.887 1.00 36.27 C +ATOM 1604 CE1 PHE B 49 -12.298 -25.025 6.552 1.00 36.27 C +ATOM 1605 CE2 PHE B 49 -13.603 -25.516 4.595 1.00 36.27 C +ATOM 1606 CZ PHE B 49 -13.536 -25.140 5.929 1.00 36.27 C +ATOM 1607 N THR B 50 -11.084 -28.939 4.639 1.00 98.63 N +ATOM 1608 CA THR B 50 -12.140 -29.915 4.449 1.00 98.63 C +ATOM 1609 C THR B 50 -13.465 -29.322 4.906 1.00 98.63 C +ATOM 1610 O THR B 50 -13.625 -28.982 6.078 1.00 98.63 O +ATOM 1611 CB THR B 50 -11.865 -31.192 5.266 1.00 52.14 C +ATOM 1612 OG1 THR B 50 -10.556 -31.691 4.955 1.00 52.14 O +ATOM 1613 CG2 THR B 50 -12.903 -32.260 4.944 1.00 52.14 C +ATOM 1614 N ASP B 51 -14.406 -29.180 3.979 1.00 43.99 N +ATOM 1615 CA ASP B 51 -15.717 -28.642 4.317 1.00 43.99 C +ATOM 1616 C ASP B 51 -16.632 -29.796 4.712 1.00 43.99 C +ATOM 1617 O ASP B 51 -17.159 -30.504 3.854 1.00 43.99 O +ATOM 1618 CB ASP B 51 -16.317 -27.881 3.131 1.00 42.39 C +ATOM 1619 CG ASP B 51 -17.715 -27.350 3.421 1.00 42.39 C +ATOM 1620 OD1 ASP B 51 -18.149 -27.408 4.593 1.00 42.39 O +ATOM 1621 OD2 ASP B 51 -18.381 -26.867 2.480 1.00 42.39 O +ATOM 1622 N PRO B 52 -16.827 -29.999 6.024 1.00108.56 N +ATOM 1623 CA PRO B 52 -17.677 -31.071 6.552 1.00108.56 C +ATOM 1624 C PRO B 52 -19.060 -31.059 5.917 1.00108.56 C +ATOM 1625 O PRO B 52 -19.751 -32.077 5.883 1.00108.56 O +ATOM 1626 CB PRO B 52 -17.733 -30.761 8.044 1.00 82.27 C +ATOM 1627 CG PRO B 52 -16.415 -30.103 8.299 1.00 82.27 C +ATOM 1628 CD PRO B 52 -16.297 -29.172 7.121 1.00 82.27 C +ATOM 1629 N ASP B 53 -19.449 -29.894 5.414 1.00 67.23 N +ATOM 1630 CA ASP B 53 -20.749 -29.715 4.785 1.00 67.23 C +ATOM 1631 C ASP B 53 -20.657 -29.946 3.276 1.00 67.23 C +ATOM 1632 O ASP B 53 -21.523 -29.511 2.517 1.00 67.23 O +ATOM 1633 CB ASP B 53 -21.263 -28.300 5.074 1.00130.98 C +ATOM 1634 CG ASP B 53 -22.775 -28.202 5.016 1.00130.98 C +ATOM 1635 OD1 ASP B 53 -23.355 -28.459 3.941 1.00130.98 O +ATOM 1636 OD2 ASP B 53 -23.384 -27.865 6.053 1.00130.98 O +ATOM 1637 N GLU B 54 -19.604 -30.635 2.846 1.00 64.81 N +ATOM 1638 CA GLU B 54 -19.405 -30.922 1.430 1.00 64.81 C +ATOM 1639 C GLU B 54 -19.498 -32.430 1.220 1.00 64.81 C +ATOM 1640 O GLU B 54 -18.546 -33.161 1.488 1.00 64.81 O +ATOM 1641 CB GLU B 54 -18.034 -30.405 0.974 1.00116.22 C +ATOM 1642 CG GLU B 54 -17.977 -29.993 -0.494 1.00 51.75 C +ATOM 1643 CD GLU B 54 -16.624 -29.419 -0.903 1.00 51.75 C +ATOM 1644 OE1 GLU B 54 -16.520 -28.886 -2.028 1.00 51.75 O +ATOM 1645 OE2 GLU B 54 -15.665 -29.504 -0.106 1.00 51.75 O +ATOM 1646 N LYS B 55 -20.656 -32.881 0.746 1.00119.40 N +ATOM 1647 CA LYS B 55 -20.919 -34.299 0.509 1.00119.40 C +ATOM 1648 C LYS B 55 -19.762 -35.055 -0.138 1.00119.40 C +ATOM 1649 O LYS B 55 -18.904 -35.601 0.557 1.00119.40 O +ATOM 1650 CB LYS B 55 -22.183 -34.457 -0.334 1.00 68.46 C +ATOM 1651 N ASN B 56 -19.745 -35.096 -1.467 1.00 96.46 N +ATOM 1652 CA ASN B 56 -18.694 -35.799 -2.195 1.00 96.46 C +ATOM 1653 C ASN B 56 -17.761 -34.833 -2.919 1.00 96.46 C +ATOM 1654 O ASN B 56 -17.966 -34.518 -4.091 1.00 96.46 O +ATOM 1655 CB ASN B 56 -19.313 -36.771 -3.193 1.00 80.85 C +ATOM 1656 N PRO B 57 -16.717 -34.352 -2.224 1.00 70.89 N +ATOM 1657 CA PRO B 57 -15.744 -33.418 -2.796 1.00 70.89 C +ATOM 1658 C PRO B 57 -15.205 -33.889 -4.143 1.00 70.89 C +ATOM 1659 O PRO B 57 -14.531 -34.914 -4.228 1.00 70.89 O +ATOM 1660 CB PRO B 57 -14.660 -33.361 -1.725 1.00110.46 C +ATOM 1661 CG PRO B 57 -15.443 -33.525 -0.464 1.00110.46 C +ATOM 1662 CD PRO B 57 -16.383 -34.654 -0.821 1.00110.46 C +ATOM 1663 N GLU B 58 -15.506 -33.133 -5.191 1.00101.67 N +ATOM 1664 CA GLU B 58 -15.053 -33.476 -6.531 1.00101.67 C +ATOM 1665 C GLU B 58 -13.854 -32.624 -6.936 1.00101.67 C +ATOM 1666 O GLU B 58 -14.012 -31.462 -7.309 1.00101.67 O +ATOM 1667 CB GLU B 58 -16.193 -33.286 -7.529 1.00 91.18 C +ATOM 1668 N ILE B 59 -12.657 -33.199 -6.853 1.00 62.68 N +ATOM 1669 CA ILE B 59 -11.445 -32.480 -7.229 1.00 62.68 C +ATOM 1670 C ILE B 59 -11.511 -32.190 -8.723 1.00 62.68 C +ATOM 1671 O ILE B 59 -11.196 -33.048 -9.548 1.00 62.68 O +ATOM 1672 CB ILE B 59 -10.181 -33.307 -6.936 1.00 67.44 C +ATOM 1673 CG1 ILE B 59 -10.112 -33.641 -5.445 1.00 67.44 C +ATOM 1674 CG2 ILE B 59 -8.945 -32.524 -7.350 1.00 67.44 C +ATOM 1675 CD1 ILE B 59 -8.908 -34.478 -5.058 1.00 67.44 C +ATOM 1676 N GLY B 60 -11.919 -30.973 -9.060 1.00 46.34 N +ATOM 1677 CA GLY B 60 -12.059 -30.590 -10.451 1.00 46.34 C +ATOM 1678 C GLY B 60 -13.536 -30.360 -10.709 1.00 46.34 C +ATOM 1679 O GLY B 60 -13.935 -29.918 -11.785 1.00 46.34 O +ATOM 1680 N GLY B 61 -14.345 -30.674 -9.699 1.00 57.61 N +ATOM 1681 CA GLY B 61 -15.784 -30.498 -9.791 1.00 57.61 C +ATOM 1682 C GLY B 61 -16.184 -29.117 -9.312 1.00 57.61 C +ATOM 1683 O GLY B 61 -15.320 -28.301 -8.999 1.00 57.61 O +ATOM 1684 N ILE B 62 -17.485 -28.856 -9.242 1.00 63.33 N +ATOM 1685 CA ILE B 62 -17.989 -27.553 -8.816 1.00 63.33 C +ATOM 1686 C ILE B 62 -17.335 -26.996 -7.542 1.00 63.33 C +ATOM 1687 O ILE B 62 -16.713 -25.930 -7.579 1.00 63.33 O +ATOM 1688 CB ILE B 62 -19.526 -27.597 -8.637 1.00 66.67 C +ATOM 1689 CG1 ILE B 62 -20.033 -26.252 -8.107 1.00 66.67 C +ATOM 1690 CG2 ILE B 62 -19.911 -28.739 -7.716 1.00 66.67 C +ATOM 1691 CD1 ILE B 62 -19.702 -25.064 -9.003 1.00 66.67 C +ATOM 1692 N ARG B 63 -17.487 -27.708 -6.426 1.00 42.95 N +ATOM 1693 CA ARG B 63 -16.911 -27.316 -5.132 1.00 42.95 C +ATOM 1694 C ARG B 63 -17.634 -26.160 -4.430 1.00 42.95 C +ATOM 1695 O ARG B 63 -17.941 -25.132 -5.036 1.00 42.95 O +ATOM 1696 CB ARG B 63 -15.426 -26.989 -5.302 1.00 33.49 C +ATOM 1697 CG ARG B 63 -14.685 -28.073 -6.065 1.00 33.49 C +ATOM 1698 CD ARG B 63 -13.577 -28.697 -5.251 1.00 33.49 C +ATOM 1699 NE ARG B 63 -14.015 -29.203 -3.953 1.00 33.49 N +ATOM 1700 CZ ARG B 63 -13.176 -29.693 -3.050 1.00 33.49 C +ATOM 1701 NH1 ARG B 63 -11.879 -29.739 -3.320 1.00 33.49 N +ATOM 1702 NH2 ARG B 63 -13.617 -30.119 -1.878 1.00 33.49 N +ATOM 1703 N SER B 64 -17.894 -26.344 -3.138 1.00 46.22 N +ATOM 1704 CA SER B 64 -18.603 -25.350 -2.337 1.00 46.22 C +ATOM 1705 C SER B 64 -17.862 -24.035 -2.164 1.00 46.22 C +ATOM 1706 O SER B 64 -16.631 -23.987 -2.196 1.00 46.22 O +ATOM 1707 CB SER B 64 -18.914 -25.911 -0.953 1.00 21.90 C +ATOM 1708 OG SER B 64 -17.720 -26.140 -0.225 1.00 21.90 O +ATOM 1709 N MET B 65 -18.636 -22.974 -1.953 1.00 38.88 N +ATOM 1710 CA MET B 65 -18.096 -21.638 -1.764 1.00 38.88 C +ATOM 1711 C MET B 65 -17.229 -21.606 -0.513 1.00 38.88 C +ATOM 1712 O MET B 65 -16.203 -20.930 -0.476 1.00 38.88 O +ATOM 1713 CB MET B 65 -19.237 -20.623 -1.644 1.00 45.86 C +ATOM 1714 CG MET B 65 -18.822 -19.185 -1.926 1.00 45.86 C +ATOM 1715 SD MET B 65 -18.102 -18.987 -3.582 1.00 45.86 S +ATOM 1716 CE MET B 65 -19.536 -18.615 -4.550 1.00 45.86 C +ATOM 1717 N VAL B 66 -17.637 -22.345 0.513 1.00 38.56 N +ATOM 1718 CA VAL B 66 -16.871 -22.395 1.755 1.00 38.56 C +ATOM 1719 C VAL B 66 -15.476 -22.954 1.494 1.00 38.56 C +ATOM 1720 O VAL B 66 -14.483 -22.368 1.915 1.00 38.56 O +ATOM 1721 CB VAL B 66 -17.575 -23.263 2.821 1.00 37.98 C +ATOM 1722 CG1 VAL B 66 -16.706 -23.368 4.070 1.00 37.98 C +ATOM 1723 CG2 VAL B 66 -18.927 -22.649 3.172 1.00 37.98 C +ATOM 1724 N TRP B 67 -15.401 -24.084 0.797 1.00 39.76 N +ATOM 1725 CA TRP B 67 -14.105 -24.682 0.485 1.00 39.76 C +ATOM 1726 C TRP B 67 -13.277 -23.739 -0.390 1.00 39.76 C +ATOM 1727 O TRP B 67 -12.087 -23.546 -0.153 1.00 39.76 O +ATOM 1728 CB TRP B 67 -14.271 -26.011 -0.256 1.00 39.54 C +ATOM 1729 CG TRP B 67 -12.950 -26.613 -0.634 1.00 39.54 C +ATOM 1730 CD1 TRP B 67 -12.146 -27.390 0.149 1.00 39.54 C +ATOM 1731 CD2 TRP B 67 -12.246 -26.424 -1.867 1.00 39.54 C +ATOM 1732 NE1 TRP B 67 -10.983 -27.695 -0.518 1.00 39.54 N +ATOM 1733 CE2 TRP B 67 -11.018 -27.114 -1.758 1.00 39.54 C +ATOM 1734 CE3 TRP B 67 -12.532 -25.734 -3.053 1.00 39.54 C +ATOM 1735 CZ2 TRP B 67 -10.073 -27.135 -2.793 1.00 39.54 C +ATOM 1736 CZ3 TRP B 67 -11.595 -25.754 -4.082 1.00 39.54 C +ATOM 1737 CH2 TRP B 67 -10.379 -26.451 -3.942 1.00 39.54 C +ATOM 1738 N ARG B 68 -13.914 -23.178 -1.413 1.00 29.04 N +ATOM 1739 CA ARG B 68 -13.256 -22.252 -2.326 1.00 29.04 C +ATOM 1740 C ARG B 68 -12.700 -21.071 -1.541 1.00 29.04 C +ATOM 1741 O ARG B 68 -11.527 -20.728 -1.673 1.00 29.04 O +ATOM 1742 CB ARG B 68 -14.248 -21.753 -3.386 1.00 30.37 C +ATOM 1743 CG ARG B 68 -14.607 -22.785 -4.437 1.00 30.37 C +ATOM 1744 CD ARG B 68 -15.800 -22.344 -5.279 1.00 30.37 C +ATOM 1745 NE ARG B 68 -15.624 -21.012 -5.851 1.00 30.37 N +ATOM 1746 CZ ARG B 68 -16.495 -20.431 -6.669 1.00 30.37 C +ATOM 1747 NH1 ARG B 68 -17.609 -21.066 -7.014 1.00 30.37 N +ATOM 1748 NH2 ARG B 68 -16.256 -19.214 -7.144 1.00 30.37 N +ATOM 1749 N ASP B 69 -13.543 -20.455 -0.716 1.00 34.41 N +ATOM 1750 CA ASP B 69 -13.110 -19.317 0.085 1.00 34.41 C +ATOM 1751 C ASP B 69 -11.949 -19.687 0.987 1.00 34.41 C +ATOM 1752 O ASP B 69 -10.911 -19.028 0.971 1.00 34.41 O +ATOM 1753 CB ASP B 69 -14.250 -18.787 0.955 1.00 62.94 C +ATOM 1754 CG ASP B 69 -15.308 -18.075 0.155 1.00 62.94 C +ATOM 1755 OD1 ASP B 69 -14.946 -17.256 -0.713 1.00 62.94 O +ATOM 1756 OD2 ASP B 69 -16.504 -18.326 0.402 1.00 62.94 O +ATOM 1757 N ALA B 70 -12.131 -20.744 1.775 1.00 26.97 N +ATOM 1758 CA ALA B 70 -11.106 -21.188 2.707 1.00 26.97 C +ATOM 1759 C ALA B 70 -9.786 -21.547 2.030 1.00 26.97 C +ATOM 1760 O ALA B 70 -8.715 -21.240 2.551 1.00 26.97 O +ATOM 1761 CB ALA B 70 -11.621 -22.381 3.523 1.00 29.97 C +ATOM 1762 N THR B 71 -9.864 -22.198 0.875 1.00 26.31 N +ATOM 1763 CA THR B 71 -8.663 -22.607 0.147 1.00 26.31 C +ATOM 1764 C THR B 71 -7.958 -21.387 -0.441 1.00 26.31 C +ATOM 1765 O THR B 71 -6.749 -21.230 -0.299 1.00 26.31 O +ATOM 1766 CB THR B 71 -9.014 -23.591 -0.992 1.00 26.69 C +ATOM 1767 OG1 THR B 71 -9.767 -24.689 -0.457 1.00 26.69 O +ATOM 1768 CG2 THR B 71 -7.740 -24.131 -1.652 1.00 26.69 C +ATOM 1769 N TYR B 72 -8.728 -20.537 -1.111 1.00 26.42 N +ATOM 1770 CA TYR B 72 -8.213 -19.312 -1.707 1.00 26.42 C +ATOM 1771 C TYR B 72 -7.556 -18.473 -0.605 1.00 26.42 C +ATOM 1772 O TYR B 72 -6.447 -17.954 -0.773 1.00 26.42 O +ATOM 1773 CB TYR B 72 -9.374 -18.543 -2.347 1.00 24.20 C +ATOM 1774 CG TYR B 72 -9.033 -17.171 -2.904 1.00 24.20 C +ATOM 1775 CD1 TYR B 72 -8.250 -17.032 -4.053 1.00 24.20 C +ATOM 1776 CD2 TYR B 72 -9.530 -16.011 -2.299 1.00 24.20 C +ATOM 1777 CE1 TYR B 72 -7.977 -15.768 -4.592 1.00 24.20 C +ATOM 1778 CE2 TYR B 72 -9.263 -14.747 -2.828 1.00 24.20 C +ATOM 1779 CZ TYR B 72 -8.491 -14.633 -3.974 1.00 24.20 C +ATOM 1780 OH TYR B 72 -8.259 -13.393 -4.510 1.00 24.20 O +ATOM 1781 N GLN B 73 -8.237 -18.360 0.532 1.00 22.14 N +ATOM 1782 CA GLN B 73 -7.708 -17.582 1.648 1.00 22.14 C +ATOM 1783 C GLN B 73 -6.437 -18.207 2.202 1.00 22.14 C +ATOM 1784 O GLN B 73 -5.506 -17.493 2.582 1.00 22.14 O +ATOM 1785 CB GLN B 73 -8.751 -17.444 2.761 1.00 26.17 C +ATOM 1786 CG GLN B 73 -8.266 -16.618 3.950 1.00 26.17 C +ATOM 1787 CD GLN B 73 -7.759 -15.250 3.531 1.00 26.17 C +ATOM 1788 OE1 GLN B 73 -8.493 -14.464 2.937 1.00 26.17 O +ATOM 1789 NE2 GLN B 73 -6.494 -14.961 3.836 1.00 26.17 N +ATOM 1790 N ASN B 74 -6.378 -19.536 2.253 1.00 19.27 N +ATOM 1791 CA ASN B 74 -5.167 -20.171 2.763 1.00 19.27 C +ATOM 1792 C ASN B 74 -3.984 -19.732 1.911 1.00 19.27 C +ATOM 1793 O ASN B 74 -2.877 -19.541 2.416 1.00 19.27 O +ATOM 1794 CB ASN B 74 -5.276 -21.696 2.742 1.00 29.90 C +ATOM 1795 CG ASN B 74 -6.088 -22.233 3.900 1.00 29.90 C +ATOM 1796 OD1 ASN B 74 -6.201 -21.585 4.945 1.00 29.90 O +ATOM 1797 ND2 ASN B 74 -6.643 -23.431 3.733 1.00 29.90 N +ATOM 1798 N ASP B 75 -4.227 -19.573 0.616 1.00 26.22 N +ATOM 1799 CA ASP B 75 -3.176 -19.147 -0.294 1.00 26.22 C +ATOM 1800 C ASP B 75 -2.853 -17.670 -0.089 1.00 26.22 C +ATOM 1801 O ASP B 75 -1.688 -17.291 -0.053 1.00 26.22 O +ATOM 1802 CB ASP B 75 -3.586 -19.410 -1.746 1.00 28.33 C +ATOM 1803 CG ASP B 75 -3.602 -20.898 -2.087 1.00 28.33 C +ATOM 1804 OD1 ASP B 75 -3.075 -21.701 -1.289 1.00 28.33 O +ATOM 1805 OD2 ASP B 75 -4.133 -21.263 -3.155 1.00 28.33 O +ATOM 1806 N LEU B 76 -3.879 -16.838 0.055 1.00 20.56 N +ATOM 1807 CA LEU B 76 -3.647 -15.415 0.271 1.00 20.56 C +ATOM 1808 C LEU B 76 -2.909 -15.222 1.585 1.00 20.56 C +ATOM 1809 O LEU B 76 -2.059 -14.346 1.697 1.00 20.56 O +ATOM 1810 CB LEU B 76 -4.963 -14.626 0.300 1.00 21.49 C +ATOM 1811 CG LEU B 76 -5.747 -14.536 -1.004 1.00 21.49 C +ATOM 1812 CD1 LEU B 76 -6.802 -13.434 -0.882 1.00 21.49 C +ATOM 1813 CD2 LEU B 76 -4.806 -14.243 -2.156 1.00 21.49 C +ATOM 1814 N THR B 77 -3.239 -16.043 2.577 1.00 20.34 N +ATOM 1815 CA THR B 77 -2.581 -15.968 3.878 1.00 20.34 C +ATOM 1816 C THR B 77 -1.107 -16.351 3.721 1.00 20.34 C +ATOM 1817 O THR B 77 -0.220 -15.716 4.302 1.00 20.34 O +ATOM 1818 CB THR B 77 -3.271 -16.912 4.906 1.00 28.46 C +ATOM 1819 OG1 THR B 77 -4.564 -16.389 5.242 1.00 28.46 O +ATOM 1820 CG2 THR B 77 -2.443 -17.036 6.171 1.00 28.46 C +ATOM 1821 N GLY B 78 -0.844 -17.388 2.928 1.00 23.00 N +ATOM 1822 CA GLY B 78 0.531 -17.802 2.708 1.00 23.00 C +ATOM 1823 C GLY B 78 1.293 -16.680 2.023 1.00 23.00 C +ATOM 1824 O GLY B 78 2.457 -16.417 2.310 1.00 23.00 O +ATOM 1825 N ILE B 79 0.624 -16.017 1.094 1.00 19.68 N +ATOM 1826 CA ILE B 79 1.221 -14.904 0.373 1.00 19.68 C +ATOM 1827 C ILE B 79 1.451 -13.755 1.356 1.00 19.68 C +ATOM 1828 O ILE B 79 2.485 -13.097 1.328 1.00 19.68 O +ATOM 1829 CB ILE B 79 0.291 -14.460 -0.783 1.00 19.24 C +ATOM 1830 CG1 ILE B 79 0.387 -15.478 -1.926 1.00 19.24 C +ATOM 1831 CG2 ILE B 79 0.636 -13.054 -1.243 1.00 19.24 C +ATOM 1832 CD1 ILE B 79 -0.478 -15.152 -3.126 1.00 19.24 C +ATOM 1833 N SER B 80 0.486 -13.535 2.241 1.00 18.05 N +ATOM 1834 CA SER B 80 0.591 -12.471 3.231 1.00 18.05 C +ATOM 1835 C SER B 80 1.740 -12.724 4.184 1.00 18.05 C +ATOM 1836 O SER B 80 2.526 -11.826 4.455 1.00 18.05 O +ATOM 1837 CB SER B 80 -0.700 -12.354 4.036 1.00 24.99 C +ATOM 1838 OG SER B 80 -0.505 -11.488 5.142 1.00 24.99 O +ATOM 1839 N ASN B 81 1.832 -13.948 4.698 1.00 20.59 N +ATOM 1840 CA ASN B 81 2.897 -14.309 5.634 1.00 20.59 C +ATOM 1841 C ASN B 81 4.273 -14.345 4.981 1.00 20.59 C +ATOM 1842 O ASN B 81 5.284 -14.036 5.618 1.00 20.59 O +ATOM 1843 CB ASN B 81 2.634 -15.686 6.255 1.00 58.65 C +ATOM 1844 CG ASN B 81 1.336 -15.745 7.030 1.00 58.65 C +ATOM 1845 OD1 ASN B 81 1.000 -14.824 7.772 1.00 58.65 O +ATOM 1846 ND2 ASN B 81 0.607 -16.844 6.877 1.00 58.65 N +ATOM 1847 N ALA B 82 4.317 -14.745 3.716 1.00 21.31 N +ATOM 1848 CA ALA B 82 5.585 -14.854 3.000 1.00 21.31 C +ATOM 1849 C ALA B 82 6.320 -13.532 2.804 1.00 21.31 C +ATOM 1850 O ALA B 82 5.712 -12.464 2.779 1.00 21.31 O +ATOM 1851 CB ALA B 82 5.352 -15.506 1.640 1.00 28.96 C +ATOM 1852 N THR B 83 7.640 -13.620 2.679 1.00 23.04 N +ATOM 1853 CA THR B 83 8.457 -12.449 2.416 1.00 23.04 C +ATOM 1854 C THR B 83 8.699 -12.427 0.906 1.00 23.04 C +ATOM 1855 O THR B 83 8.969 -11.386 0.316 1.00 23.04 O +ATOM 1856 CB THR B 83 9.824 -12.519 3.129 1.00 21.74 C +ATOM 1857 OG1 THR B 83 10.455 -13.765 2.820 1.00 21.74 O +ATOM 1858 CG2 THR B 83 9.659 -12.384 4.636 1.00 21.74 C +ATOM 1859 N CYS B 84 8.603 -13.590 0.274 1.00 23.98 N +ATOM 1860 CA CYS B 84 8.823 -13.657 -1.159 1.00 23.98 C +ATOM 1861 C CYS B 84 8.095 -14.827 -1.778 1.00 23.98 C +ATOM 1862 O CYS B 84 7.648 -15.743 -1.080 1.00 23.98 O +ATOM 1863 CB CYS B 84 10.314 -13.789 -1.460 1.00 33.35 C +ATOM 1864 SG CYS B 84 11.019 -15.351 -0.892 1.00 33.35 S +ATOM 1865 N GLY B 85 7.981 -14.788 -3.098 1.00 23.35 N +ATOM 1866 CA GLY B 85 7.328 -15.867 -3.803 1.00 23.35 C +ATOM 1867 C GLY B 85 8.291 -16.561 -4.756 1.00 23.35 C +ATOM 1868 O GLY B 85 9.135 -15.923 -5.386 1.00 23.35 O +ATOM 1869 N VAL B 86 8.182 -17.879 -4.834 1.00 25.55 N +ATOM 1870 CA VAL B 86 9.002 -18.670 -5.742 1.00 25.55 C +ATOM 1871 C VAL B 86 7.983 -19.400 -6.600 1.00 25.55 C +ATOM 1872 O VAL B 86 7.183 -20.180 -6.082 1.00 25.55 O +ATOM 1873 CB VAL B 86 9.874 -19.684 -4.981 1.00 19.93 C +ATOM 1874 CG1 VAL B 86 10.687 -20.514 -5.960 1.00 19.93 C +ATOM 1875 CG2 VAL B 86 10.805 -18.951 -4.022 1.00 19.93 C +ATOM 1876 N PHE B 87 7.990 -19.130 -7.903 1.00 25.43 N +ATOM 1877 CA PHE B 87 7.030 -19.754 -8.808 1.00 25.43 C +ATOM 1878 C PHE B 87 7.633 -20.708 -9.842 1.00 25.43 C +ATOM 1879 O PHE B 87 8.422 -20.305 -10.699 1.00 25.43 O +ATOM 1880 CB PHE B 87 6.216 -18.663 -9.524 1.00 20.89 C +ATOM 1881 CG PHE B 87 5.334 -17.866 -8.600 1.00 20.89 C +ATOM 1882 CD1 PHE B 87 4.018 -18.259 -8.359 1.00 20.89 C +ATOM 1883 CD2 PHE B 87 5.842 -16.767 -7.913 1.00 20.89 C +ATOM 1884 CE1 PHE B 87 3.216 -17.575 -7.440 1.00 20.89 C +ATOM 1885 CE2 PHE B 87 5.053 -16.070 -6.988 1.00 20.89 C +ATOM 1886 CZ PHE B 87 3.731 -16.477 -6.749 1.00 20.89 C +ATOM 1887 N LEU B 88 7.261 -21.980 -9.741 1.00 19.77 N +ATOM 1888 CA LEU B 88 7.716 -23.008 -10.680 1.00 19.77 C +ATOM 1889 C LEU B 88 6.821 -22.750 -11.875 1.00 19.77 C +ATOM 1890 O LEU B 88 5.725 -23.311 -11.985 1.00 19.77 O +ATOM 1891 CB LEU B 88 7.465 -24.398 -10.094 1.00 28.68 C +ATOM 1892 CG LEU B 88 8.437 -24.889 -9.011 1.00 28.68 C +ATOM 1893 CD1 LEU B 88 8.833 -23.767 -8.083 1.00 28.68 C +ATOM 1894 CD2 LEU B 88 7.792 -26.021 -8.232 1.00 28.68 C +ATOM 1895 N TYR B 89 7.290 -21.871 -12.756 1.00 27.00 N +ATOM 1896 CA TYR B 89 6.518 -21.443 -13.912 1.00 27.00 C +ATOM 1897 C TYR B 89 6.613 -22.291 -15.176 1.00 27.00 C +ATOM 1898 O TYR B 89 7.660 -22.350 -15.827 1.00 27.00 O +ATOM 1899 CB TYR B 89 6.900 -20.012 -14.251 1.00 20.79 C +ATOM 1900 CG TYR B 89 5.771 -19.209 -14.828 1.00 20.79 C +ATOM 1901 CD1 TYR B 89 4.688 -18.822 -14.031 1.00 20.79 C +ATOM 1902 CD2 TYR B 89 5.800 -18.790 -16.156 1.00 20.79 C +ATOM 1903 CE1 TYR B 89 3.674 -18.033 -14.544 1.00 20.79 C +ATOM 1904 CE2 TYR B 89 4.788 -18.001 -16.680 1.00 20.79 C +ATOM 1905 CZ TYR B 89 3.733 -17.622 -15.869 1.00 20.79 C +ATOM 1906 OH TYR B 89 2.754 -16.808 -16.373 1.00 20.79 O +ATOM 1907 N ASP B 90 5.487 -22.899 -15.534 1.00 25.36 N +ATOM 1908 CA ASP B 90 5.394 -23.757 -16.712 1.00 25.36 C +ATOM 1909 C ASP B 90 5.214 -22.916 -17.962 1.00 25.36 C +ATOM 1910 O ASP B 90 4.159 -22.319 -18.160 1.00 25.36 O +ATOM 1911 CB ASP B 90 4.208 -24.706 -16.579 1.00 24.77 C +ATOM 1912 CG ASP B 90 4.251 -25.828 -17.596 1.00 24.77 C +ATOM 1913 OD1 ASP B 90 4.473 -25.543 -18.795 1.00 24.77 O +ATOM 1914 OD2 ASP B 90 4.056 -26.992 -17.188 1.00 24.77 O +ATOM 1915 N MET B 91 6.241 -22.887 -18.807 1.00 26.51 N +ATOM 1916 CA MET B 91 6.205 -22.105 -20.038 1.00 26.51 C +ATOM 1917 C MET B 91 5.501 -22.818 -21.198 1.00 26.51 C +ATOM 1918 O MET B 91 5.267 -22.211 -22.246 1.00 26.51 O +ATOM 1919 CB MET B 91 7.629 -21.735 -20.462 1.00 30.21 C +ATOM 1920 CG MET B 91 8.403 -20.926 -19.436 1.00 30.21 C +ATOM 1921 SD MET B 91 7.658 -19.314 -19.127 1.00 30.21 S +ATOM 1922 CE MET B 91 7.888 -18.536 -20.720 1.00 30.21 C +ATOM 1923 N ASP B 92 5.168 -24.093 -21.014 1.00 28.71 N +ATOM 1924 CA ASP B 92 4.491 -24.875 -22.058 1.00 28.71 C +ATOM 1925 C ASP B 92 2.975 -24.815 -21.872 1.00 28.71 C +ATOM 1926 O ASP B 92 2.222 -24.661 -22.829 1.00 28.71 O +ATOM 1927 CB ASP B 92 4.968 -26.332 -22.013 1.00 27.35 C +ATOM 1928 CG ASP B 92 6.473 -26.453 -22.149 1.00 27.35 C +ATOM 1929 OD1 ASP B 92 7.055 -27.385 -21.554 1.00 27.35 O +ATOM 1930 OD2 ASP B 92 7.080 -25.617 -22.852 1.00 27.35 O +ATOM 1931 N GLN B 93 2.533 -24.953 -20.628 1.00 36.07 N +ATOM 1932 CA GLN B 93 1.114 -24.871 -20.309 1.00 36.07 C +ATOM 1933 C GLN B 93 0.985 -23.798 -19.236 1.00 36.07 C +ATOM 1934 O GLN B 93 1.079 -24.073 -18.041 1.00 36.07 O +ATOM 1935 CB GLN B 93 0.586 -26.217 -19.805 1.00115.19 C +ATOM 1936 CG GLN B 93 1.428 -26.870 -18.727 1.00115.19 C +ATOM 1937 CD GLN B 93 0.808 -28.152 -18.207 1.00115.19 C +ATOM 1938 OE1 GLN B 93 1.421 -28.881 -17.427 1.00115.19 O +ATOM 1939 NE2 GLN B 93 -0.419 -28.432 -18.634 1.00115.19 N +ATOM 1940 N LEU B 94 0.793 -22.565 -19.684 1.00 28.49 N +ATOM 1941 CA LEU B 94 0.680 -21.424 -18.784 1.00 28.49 C +ATOM 1942 C LEU B 94 -0.390 -21.596 -17.709 1.00 28.49 C +ATOM 1943 O LEU B 94 -1.512 -22.007 -17.986 1.00 28.49 O +ATOM 1944 CB LEU B 94 0.413 -20.154 -19.598 1.00 30.62 C +ATOM 1945 CG LEU B 94 1.478 -19.833 -20.655 1.00 30.62 C +ATOM 1946 CD1 LEU B 94 1.129 -18.534 -21.378 1.00 30.62 C +ATOM 1947 CD2 LEU B 94 2.843 -19.721 -19.982 1.00 30.62 C +ATOM 1948 N ASP B 95 -0.029 -21.283 -16.473 1.00 32.32 N +ATOM 1949 CA ASP B 95 -0.965 -21.399 -15.365 1.00 32.32 C +ATOM 1950 C ASP B 95 -1.412 -20.020 -14.895 1.00 32.32 C +ATOM 1951 O ASP B 95 -0.627 -19.264 -14.323 1.00 32.32 O +ATOM 1952 CB ASP B 95 -0.320 -22.163 -14.212 1.00 28.62 C +ATOM 1953 CG ASP B 95 -1.150 -22.106 -12.946 1.00 28.62 C +ATOM 1954 OD1 ASP B 95 -2.394 -22.127 -13.057 1.00 28.62 O +ATOM 1955 OD2 ASP B 95 -0.561 -22.051 -11.846 1.00 28.62 O +ATOM 1956 N ASP B 96 -2.675 -19.690 -15.140 1.00 27.41 N +ATOM 1957 CA ASP B 96 -3.187 -18.391 -14.732 1.00 27.41 C +ATOM 1958 C ASP B 96 -3.282 -18.220 -13.214 1.00 27.41 C +ATOM 1959 O ASP B 96 -3.248 -17.098 -12.710 1.00 27.41 O +ATOM 1960 CB ASP B 96 -4.536 -18.111 -15.401 1.00 24.34 C +ATOM 1961 CG ASP B 96 -5.528 -19.259 -15.262 1.00 24.34 C +ATOM 1962 OD1 ASP B 96 -5.155 -20.347 -14.776 1.00 24.34 O +ATOM 1963 OD2 ASP B 96 -6.696 -19.060 -15.661 1.00 24.34 O +ATOM 1964 N GLY B 97 -3.384 -19.327 -12.487 1.00 26.47 N +ATOM 1965 CA GLY B 97 -3.451 -19.246 -11.040 1.00 26.47 C +ATOM 1966 C GLY B 97 -2.135 -18.688 -10.524 1.00 26.47 C +ATOM 1967 O GLY B 97 -2.106 -17.765 -9.700 1.00 26.47 O +ATOM 1968 N SER B 98 -1.038 -19.255 -11.016 1.00 24.97 N +ATOM 1969 CA SER B 98 0.291 -18.812 -10.635 1.00 24.97 C +ATOM 1970 C SER B 98 0.518 -17.366 -11.070 1.00 24.97 C +ATOM 1971 O SER B 98 1.065 -16.564 -10.315 1.00 24.97 O +ATOM 1972 CB SER B 98 1.353 -19.714 -11.272 1.00 22.87 C +ATOM 1973 OG SER B 98 1.398 -20.979 -10.625 1.00 22.87 O +ATOM 1974 N ALA B 99 0.100 -17.038 -12.288 1.00 17.55 N +ATOM 1975 CA ALA B 99 0.267 -15.684 -12.809 1.00 17.55 C +ATOM 1976 C ALA B 99 -0.517 -14.708 -11.936 1.00 17.55 C +ATOM 1977 O ALA B 99 -0.087 -13.579 -11.696 1.00 17.55 O +ATOM 1978 CB ALA B 99 -0.223 -15.610 -14.257 1.00 17.04 C +ATOM 1979 N PHE B 100 -1.677 -15.154 -11.469 1.00 19.09 N +ATOM 1980 CA PHE B 100 -2.519 -14.336 -10.610 1.00 19.09 C +ATOM 1981 C PHE B 100 -1.733 -13.993 -9.349 1.00 19.09 C +ATOM 1982 O PHE B 100 -1.632 -12.829 -8.955 1.00 19.09 O +ATOM 1983 CB PHE B 100 -3.778 -15.123 -10.231 1.00 22.98 C +ATOM 1984 CG PHE B 100 -4.692 -14.409 -9.265 1.00 22.98 C +ATOM 1985 CD1 PHE B 100 -5.747 -13.634 -9.731 1.00 22.98 C +ATOM 1986 CD2 PHE B 100 -4.519 -14.551 -7.890 1.00 22.98 C +ATOM 1987 CE1 PHE B 100 -6.622 -13.013 -8.842 1.00 22.98 C +ATOM 1988 CE2 PHE B 100 -5.390 -13.933 -6.988 1.00 22.98 C +ATOM 1989 CZ PHE B 100 -6.443 -13.163 -7.466 1.00 22.98 C +ATOM 1990 N GLU B 101 -1.165 -15.021 -8.731 1.00 19.67 N +ATOM 1991 CA GLU B 101 -0.409 -14.855 -7.499 1.00 19.67 C +ATOM 1992 C GLU B 101 0.809 -13.966 -7.689 1.00 19.67 C +ATOM 1993 O GLU B 101 1.174 -13.211 -6.793 1.00 19.67 O +ATOM 1994 CB GLU B 101 0.001 -16.221 -6.961 1.00 34.06 C +ATOM 1995 CG GLU B 101 -1.184 -17.143 -6.760 1.00 34.06 C +ATOM 1996 CD GLU B 101 -0.782 -18.514 -6.266 1.00 34.06 C +ATOM 1997 OE1 GLU B 101 0.138 -19.111 -6.858 1.00 34.06 O +ATOM 1998 OE2 GLU B 101 -1.390 -18.997 -5.291 1.00 34.06 O +ATOM 1999 N ILE B 102 1.437 -14.050 -8.854 1.00 17.56 N +ATOM 2000 CA ILE B 102 2.595 -13.212 -9.127 1.00 17.56 C +ATOM 2001 C ILE B 102 2.137 -11.758 -9.132 1.00 17.56 C +ATOM 2002 O ILE B 102 2.781 -10.902 -8.536 1.00 17.56 O +ATOM 2003 CB ILE B 102 3.231 -13.567 -10.482 1.00 21.77 C +ATOM 2004 CG1 ILE B 102 3.802 -14.986 -10.412 1.00 21.77 C +ATOM 2005 CG2 ILE B 102 4.317 -12.555 -10.835 1.00 21.77 C +ATOM 2006 CD1 ILE B 102 4.453 -15.465 -11.696 1.00 21.77 C +ATOM 2007 N GLY B 103 1.019 -11.485 -9.804 1.00 17.53 N +ATOM 2008 CA GLY B 103 0.498 -10.126 -9.845 1.00 17.53 C +ATOM 2009 C GLY B 103 0.114 -9.620 -8.460 1.00 17.53 C +ATOM 2010 O GLY B 103 0.402 -8.479 -8.089 1.00 17.53 O +ATOM 2011 N PHE B 104 -0.537 -10.488 -7.691 1.00 18.32 N +ATOM 2012 CA PHE B 104 -0.976 -10.168 -6.340 1.00 18.32 C +ATOM 2013 C PHE B 104 0.242 -9.828 -5.476 1.00 18.32 C +ATOM 2014 O PHE B 104 0.243 -8.833 -4.748 1.00 18.32 O +ATOM 2015 CB PHE B 104 -1.715 -11.372 -5.739 1.00 21.74 C +ATOM 2016 CG PHE B 104 -2.575 -11.038 -4.543 1.00 21.74 C +ATOM 2017 CD1 PHE B 104 -3.942 -10.842 -4.691 1.00 21.74 C +ATOM 2018 CD2 PHE B 104 -2.013 -10.916 -3.274 1.00 21.74 C +ATOM 2019 CE1 PHE B 104 -4.751 -10.527 -3.589 1.00 21.74 C +ATOM 2020 CE2 PHE B 104 -2.800 -10.601 -2.166 1.00 21.74 C +ATOM 2021 CZ PHE B 104 -4.179 -10.404 -2.322 1.00 21.74 C +ATOM 2022 N MET B 105 1.283 -10.652 -5.559 1.00 20.82 N +ATOM 2023 CA MET B 105 2.480 -10.419 -4.761 1.00 20.82 C +ATOM 2024 C MET B 105 3.220 -9.150 -5.143 1.00 20.82 C +ATOM 2025 O MET B 105 3.710 -8.430 -4.272 1.00 20.82 O +ATOM 2026 CB MET B 105 3.428 -11.626 -4.835 1.00 20.44 C +ATOM 2027 CG MET B 105 2.920 -12.829 -4.046 1.00 20.44 C +ATOM 2028 SD MET B 105 4.160 -14.113 -3.769 1.00 20.44 S +ATOM 2029 CE MET B 105 4.884 -13.572 -2.200 1.00 20.44 C +ATOM 2030 N ARG B 106 3.298 -8.862 -6.439 1.00 15.49 N +ATOM 2031 CA ARG B 106 3.983 -7.656 -6.864 1.00 15.49 C +ATOM 2032 C ARG B 106 3.211 -6.419 -6.430 1.00 15.49 C +ATOM 2033 O ARG B 106 3.802 -5.382 -6.139 1.00 15.49 O +ATOM 2034 CB ARG B 106 4.198 -7.670 -8.378 1.00 14.99 C +ATOM 2035 CG ARG B 106 5.164 -8.765 -8.793 1.00 14.99 C +ATOM 2036 CD ARG B 106 6.486 -8.605 -8.027 1.00 14.99 C +ATOM 2037 NE ARG B 106 7.211 -7.428 -8.488 1.00 14.99 N +ATOM 2038 CZ ARG B 106 7.814 -6.552 -7.697 1.00 14.99 C +ATOM 2039 NH1 ARG B 106 7.781 -6.705 -6.373 1.00 14.99 N +ATOM 2040 NH2 ARG B 106 8.468 -5.527 -8.235 1.00 14.99 N +ATOM 2041 N ALA B 107 1.893 -6.525 -6.373 1.00 18.63 N +ATOM 2042 CA ALA B 107 1.098 -5.381 -5.951 1.00 18.63 C +ATOM 2043 C ALA B 107 1.379 -5.114 -4.469 1.00 18.63 C +ATOM 2044 O ALA B 107 1.219 -3.995 -3.993 1.00 18.63 O +ATOM 2045 CB ALA B 107 -0.383 -5.649 -6.179 1.00 17.16 C +ATOM 2046 N MET B 108 1.806 -6.147 -3.747 1.00 18.53 N +ATOM 2047 CA MET B 108 2.129 -6.006 -2.328 1.00 18.53 C +ATOM 2048 C MET B 108 3.593 -5.595 -2.186 1.00 18.53 C +ATOM 2049 O MET B 108 4.100 -5.463 -1.073 1.00 18.53 O +ATOM 2050 CB MET B 108 1.910 -7.327 -1.582 1.00 34.56 C +ATOM 2051 CG MET B 108 0.471 -7.798 -1.527 1.00 34.56 C +ATOM 2052 SD MET B 108 0.294 -9.302 -0.528 1.00 34.56 S +ATOM 2053 CE MET B 108 -0.038 -8.582 1.104 1.00 34.56 C +ATOM 2054 N HSD B 109 4.258 -5.412 -3.328 1.00 19.90 N +ATOM 2055 CA HSD B 109 5.667 -5.020 -3.382 1.00 19.90 C +ATOM 2056 C HSD B 109 6.620 -6.102 -2.922 1.00 19.90 C +ATOM 2057 O HSD B 109 7.775 -5.821 -2.586 1.00 19.90 O +ATOM 2058 CB HSD B 109 5.911 -3.764 -2.549 1.00 18.78 C +ATOM 2059 CG HSD B 109 5.136 -2.577 -3.022 1.00 18.78 C +ATOM 2060 ND1 HSD B 109 5.342 -2.002 -4.257 1.00 18.78 N +ATOM 2061 CD2 HSD B 109 4.153 -1.860 -2.429 1.00 18.78 C +ATOM 2062 CE1 HSD B 109 4.520 -0.979 -4.404 1.00 18.78 C +ATOM 2063 NE2 HSD B 109 3.788 -0.873 -3.310 1.00 18.78 N +ATOM 2064 N LYS B 110 6.150 -7.343 -2.906 1.00 19.73 N +ATOM 2065 CA LYS B 110 7.014 -8.439 -2.490 1.00 19.73 C +ATOM 2066 C LYS B 110 7.827 -8.967 -3.668 1.00 19.73 C +ATOM 2067 O LYS B 110 7.373 -8.954 -4.812 1.00 19.73 O +ATOM 2068 CB LYS B 110 6.184 -9.566 -1.875 1.00 25.10 C +ATOM 2069 CG LYS B 110 5.452 -9.140 -0.622 1.00 25.10 C +ATOM 2070 CD LYS B 110 4.780 -10.309 0.070 1.00 25.10 C +ATOM 2071 CE LYS B 110 4.036 -9.822 1.304 1.00 25.10 C +ATOM 2072 NZ LYS B 110 3.615 -10.928 2.193 1.00 25.10 N +ATOM 2073 N PRO B 111 9.054 -9.422 -3.401 1.00 21.19 N +ATOM 2074 CA PRO B 111 9.893 -9.948 -4.479 1.00 21.19 C +ATOM 2075 C PRO B 111 9.307 -11.247 -5.031 1.00 21.19 C +ATOM 2076 O PRO B 111 8.692 -12.016 -4.291 1.00 21.19 O +ATOM 2077 CB PRO B 111 11.230 -10.180 -3.789 1.00 18.82 C +ATOM 2078 CG PRO B 111 10.814 -10.530 -2.375 1.00 18.82 C +ATOM 2079 CD PRO B 111 9.746 -9.499 -2.102 1.00 18.82 C +ATOM 2080 N VAL B 112 9.486 -11.476 -6.329 1.00 19.00 N +ATOM 2081 CA VAL B 112 8.989 -12.701 -6.952 1.00 19.00 C +ATOM 2082 C VAL B 112 10.109 -13.373 -7.742 1.00 19.00 C +ATOM 2083 O VAL B 112 10.692 -12.773 -8.647 1.00 19.00 O +ATOM 2084 CB VAL B 112 7.799 -12.425 -7.905 1.00 18.36 C +ATOM 2085 CG1 VAL B 112 7.420 -13.706 -8.658 1.00 18.36 C +ATOM 2086 CG2 VAL B 112 6.592 -11.933 -7.106 1.00 18.36 C +ATOM 2087 N ILE B 113 10.412 -14.614 -7.374 1.00 25.89 N +ATOM 2088 CA ILE B 113 11.447 -15.402 -8.038 1.00 25.89 C +ATOM 2089 C ILE B 113 10.750 -16.302 -9.059 1.00 25.89 C +ATOM 2090 O ILE B 113 9.970 -17.181 -8.686 1.00 25.89 O +ATOM 2091 CB ILE B 113 12.200 -16.333 -7.044 1.00 28.04 C +ATOM 2092 CG1 ILE B 113 12.680 -15.549 -5.819 1.00 28.04 C +ATOM 2093 CG2 ILE B 113 13.364 -17.017 -7.752 1.00 28.04 C +ATOM 2094 CD1 ILE B 113 13.666 -14.472 -6.112 1.00 28.04 C +ATOM 2095 N LEU B 114 11.016 -16.075 -10.341 1.00 20.26 N +ATOM 2096 CA LEU B 114 10.417 -16.895 -11.384 1.00 20.26 C +ATOM 2097 C LEU B 114 11.358 -18.050 -11.700 1.00 20.26 C +ATOM 2098 O LEU B 114 12.552 -17.841 -11.904 1.00 20.26 O +ATOM 2099 CB LEU B 114 10.189 -16.079 -12.655 1.00 22.59 C +ATOM 2100 CG LEU B 114 9.311 -16.794 -13.690 1.00 22.59 C +ATOM 2101 CD1 LEU B 114 7.868 -16.821 -13.174 1.00 22.59 C +ATOM 2102 CD2 LEU B 114 9.385 -16.089 -15.034 1.00 22.59 C +ATOM 2103 N VAL B 115 10.822 -19.268 -11.715 1.00 20.54 N +ATOM 2104 CA VAL B 115 11.605 -20.460 -12.039 1.00 20.54 C +ATOM 2105 C VAL B 115 10.891 -21.082 -13.238 1.00 20.54 C +ATOM 2106 O VAL B 115 10.045 -21.961 -13.079 1.00 20.54 O +ATOM 2107 CB VAL B 115 11.629 -21.471 -10.860 1.00 21.32 C +ATOM 2108 CG1 VAL B 115 12.566 -22.637 -11.186 1.00 21.32 C +ATOM 2109 CG2 VAL B 115 12.076 -20.775 -9.578 1.00 21.32 C +ATOM 2110 N PRO B 116 11.207 -20.605 -14.457 1.00 24.53 N +ATOM 2111 CA PRO B 116 10.600 -21.094 -15.699 1.00 24.53 C +ATOM 2112 C PRO B 116 11.034 -22.490 -16.106 1.00 24.53 C +ATOM 2113 O PRO B 116 12.201 -22.854 -15.975 1.00 24.53 O +ATOM 2114 CB PRO B 116 11.013 -20.040 -16.723 1.00 23.31 C +ATOM 2115 CG PRO B 116 12.351 -19.642 -16.245 1.00 23.31 C +ATOM 2116 CD PRO B 116 12.156 -19.516 -14.745 1.00 23.31 C +ATOM 2117 N PHE B 117 10.070 -23.255 -16.606 1.00 25.88 N +ATOM 2118 CA PHE B 117 10.295 -24.626 -17.049 1.00 25.88 C +ATOM 2119 C PHE B 117 9.655 -24.835 -18.412 1.00 25.88 C +ATOM 2120 O PHE B 117 8.539 -24.374 -18.662 1.00 25.88 O +ATOM 2121 CB PHE B 117 9.666 -25.615 -16.064 1.00 28.38 C +ATOM 2122 CG PHE B 117 10.394 -25.728 -14.761 1.00 28.38 C +ATOM 2123 CD1 PHE B 117 11.508 -26.555 -14.641 1.00 28.38 C +ATOM 2124 CD2 PHE B 117 9.955 -25.021 -13.642 1.00 28.38 C +ATOM 2125 CE1 PHE B 117 12.177 -26.681 -13.418 1.00 28.38 C +ATOM 2126 CE2 PHE B 117 10.615 -25.136 -12.415 1.00 28.38 C +ATOM 2127 CZ PHE B 117 11.727 -25.969 -12.301 1.00 28.38 C +ATOM 2128 N THR B 118 10.367 -25.538 -19.284 1.00 30.53 N +ATOM 2129 CA THR B 118 9.873 -25.854 -20.611 1.00 30.53 C +ATOM 2130 C THR B 118 10.390 -27.228 -21.004 1.00 30.53 C +ATOM 2131 O THR B 118 11.523 -27.586 -20.680 1.00 30.53 O +ATOM 2132 CB THR B 118 10.346 -24.840 -21.672 1.00 28.88 C +ATOM 2133 OG1 THR B 118 9.813 -25.211 -22.949 1.00 35.09 O +ATOM 2134 CG2 THR B 118 11.864 -24.808 -21.752 1.00 35.09 C +ATOM 2135 N GLU B 119 9.547 -27.995 -21.686 1.00 45.13 N +ATOM 2136 CA GLU B 119 9.916 -29.327 -22.145 1.00 45.13 C +ATOM 2137 C GLU B 119 10.328 -29.227 -23.612 1.00 45.13 C +ATOM 2138 O GLU B 119 10.685 -30.223 -24.237 1.00 45.13 O +ATOM 2139 CB GLU B 119 8.738 -30.291 -21.985 1.00 24.36 C +ATOM 2140 N HSD B 120 10.263 -28.013 -24.154 1.00 29.95 N +ATOM 2141 CA HSD B 120 10.646 -27.763 -25.539 1.00 29.95 C +ATOM 2142 C HSD B 120 11.693 -26.663 -25.559 1.00 29.95 C +ATOM 2143 O HSD B 120 11.432 -25.553 -26.027 1.00 29.95 O +ATOM 2144 CB HSD B 120 9.439 -27.337 -26.371 1.00 38.13 C +ATOM 2145 CG HSD B 120 8.351 -28.360 -26.422 1.00 48.79 C +ATOM 2146 ND1 HSD B 120 7.563 -28.662 -25.332 1.00 48.79 N +ATOM 2147 CD2 HSD B 120 7.923 -29.156 -27.429 1.00 48.79 C +ATOM 2148 CE1 HSD B 120 6.695 -29.599 -25.666 1.00 48.79 C +ATOM 2149 NE2 HSD B 120 6.892 -29.916 -26.934 1.00 48.79 N +ATOM 2150 N PRO B 121 12.900 -26.963 -25.047 1.00 40.80 N +ATOM 2151 CA PRO B 121 14.030 -26.033 -24.976 1.00 40.80 C +ATOM 2152 C PRO B 121 14.432 -25.463 -26.325 1.00 40.80 C +ATOM 2153 O PRO B 121 15.080 -24.424 -26.391 1.00 40.80 O +ATOM 2154 CB PRO B 121 15.145 -26.886 -24.373 1.00 48.27 C +ATOM 2155 CG PRO B 121 14.407 -27.884 -23.549 1.00 43.77 C +ATOM 2156 CD PRO B 121 13.270 -28.264 -24.461 1.00 43.77 C +ATOM 2157 N GLU B 122 14.054 -26.148 -27.398 1.00 30.01 N +ATOM 2158 CA GLU B 122 14.401 -25.702 -28.741 1.00 30.01 C +ATOM 2159 C GLU B 122 13.484 -24.586 -29.229 1.00 30.01 C +ATOM 2160 O GLU B 122 13.869 -23.779 -30.075 1.00 30.01 O +ATOM 2161 CB GLU B 122 14.347 -26.874 -29.730 1.00 41.95 C +ATOM 2162 CG GLU B 122 12.951 -27.220 -30.256 1.00 29.26 C +ATOM 2163 CD GLU B 122 12.104 -28.022 -29.279 1.00 29.26 C +ATOM 2164 OE1 GLU B 122 12.509 -28.188 -28.112 1.00 29.26 O +ATOM 2165 OE2 GLU B 122 11.021 -28.487 -29.690 1.00 29.26 O +ATOM 2166 N LYS B 123 12.271 -24.535 -28.692 1.00 24.31 N +ATOM 2167 CA LYS B 123 11.326 -23.516 -29.106 1.00 24.31 C +ATOM 2168 C LYS B 123 11.732 -22.096 -28.732 1.00 24.31 C +ATOM 2169 O LYS B 123 12.559 -21.865 -27.849 1.00 24.31 O +ATOM 2170 CB LYS B 123 9.937 -23.821 -28.545 1.00 73.59 C +ATOM 2171 CG LYS B 123 9.273 -25.022 -29.195 1.00 44.97 C +ATOM 2172 CD LYS B 123 7.820 -25.141 -28.775 1.00 44.97 C +ATOM 2173 CE LYS B 123 7.133 -26.298 -29.485 1.00 44.97 C +ATOM 2174 NZ LYS B 123 5.669 -26.327 -29.208 1.00 44.97 N +ATOM 2175 N GLU B 124 11.126 -21.153 -29.436 1.00 25.77 N +ATOM 2176 CA GLU B 124 11.361 -19.736 -29.231 1.00 25.77 C +ATOM 2177 C GLU B 124 11.163 -19.356 -27.762 1.00 25.77 C +ATOM 2178 O GLU B 124 10.257 -19.855 -27.089 1.00 25.77 O +ATOM 2179 CB GLU B 124 10.398 -18.956 -30.119 1.00 42.41 C +ATOM 2180 CG GLU B 124 10.209 -17.510 -29.756 1.00 44.98 C +ATOM 2181 CD GLU B 124 9.102 -16.873 -30.573 1.00 44.98 C +ATOM 2182 OE1 GLU B 124 8.010 -17.476 -30.652 1.00 44.98 O +ATOM 2183 OE2 GLU B 124 9.317 -15.775 -31.131 1.00 44.98 O +ATOM 2184 N LYS B 125 12.034 -18.491 -27.259 1.00 24.66 N +ATOM 2185 CA LYS B 125 11.930 -18.043 -25.877 1.00 24.66 C +ATOM 2186 C LYS B 125 11.091 -16.775 -25.855 1.00 24.66 C +ATOM 2187 O LYS B 125 11.515 -15.732 -26.349 1.00 24.66 O +ATOM 2188 CB LYS B 125 13.319 -17.765 -25.297 1.00 92.46 C +ATOM 2189 CG LYS B 125 14.202 -18.999 -25.192 1.00 68.88 C +ATOM 2190 CD LYS B 125 15.590 -18.659 -24.657 1.00 68.88 C +ATOM 2191 CE LYS B 125 15.533 -18.122 -23.234 1.00 68.88 C +ATOM 2192 NZ LYS B 125 16.889 -17.813 -22.702 1.00 68.88 N +ATOM 2193 N LYS B 126 9.893 -16.877 -25.297 1.00 24.72 N +ATOM 2194 CA LYS B 126 8.993 -15.733 -25.218 1.00 24.72 C +ATOM 2195 C LYS B 126 8.311 -15.657 -23.869 1.00 24.72 C +ATOM 2196 O LYS B 126 8.074 -16.670 -23.212 1.00 24.72 O +ATOM 2197 CB LYS B 126 7.930 -15.789 -26.316 1.00 60.43 C +ATOM 2198 CG LYS B 126 8.471 -15.490 -27.697 1.00 48.21 C +ATOM 2199 CD LYS B 126 7.368 -15.106 -28.679 1.00 48.21 C +ATOM 2200 CE LYS B 126 6.798 -13.732 -28.370 1.00 48.21 C +ATOM 2201 NZ LYS B 126 5.680 -13.399 -29.281 1.00 48.21 N +ATOM 2202 N MET B 127 7.972 -14.444 -23.463 1.00 22.07 N +ATOM 2203 CA MET B 127 7.335 -14.262 -22.176 1.00 22.07 C +ATOM 2204 C MET B 127 6.429 -13.051 -22.211 1.00 22.07 C +ATOM 2205 O MET B 127 6.751 -12.037 -22.827 1.00 22.07 O +ATOM 2206 CB MET B 127 8.395 -14.090 -21.090 1.00 23.83 C +ATOM 2207 CG MET B 127 7.848 -14.169 -19.666 1.00 23.83 C +ATOM 2208 SD MET B 127 9.167 -14.007 -18.455 1.00 23.83 S +ATOM 2209 CE MET B 127 9.993 -15.605 -18.646 1.00 23.83 C +ATOM 2210 N ASN B 128 5.276 -13.177 -21.574 1.00 19.80 N +ATOM 2211 CA ASN B 128 4.341 -12.070 -21.519 1.00 19.80 C +ATOM 2212 C ASN B 128 5.068 -10.943 -20.792 1.00 19.80 C +ATOM 2213 O ASN B 128 5.765 -11.186 -19.808 1.00 19.80 O +ATOM 2214 CB ASN B 128 3.090 -12.468 -20.735 1.00 22.91 C +ATOM 2215 CG ASN B 128 1.964 -11.473 -20.905 1.00 22.91 C +ATOM 2216 OD1 ASN B 128 1.008 -11.720 -21.650 1.00 22.91 O +ATOM 2217 ND2 ASN B 128 2.076 -10.332 -20.233 1.00 22.91 N +ATOM 2218 N LEU B 129 4.915 -9.722 -21.288 1.00 23.07 N +ATOM 2219 CA LEU B 129 5.559 -8.558 -20.687 1.00 23.07 C +ATOM 2220 C LEU B 129 5.300 -8.432 -19.186 1.00 23.07 C +ATOM 2221 O LEU B 129 6.216 -8.132 -18.415 1.00 23.07 O +ATOM 2222 CB LEU B 129 5.079 -7.283 -21.385 1.00 18.12 C +ATOM 2223 CG LEU B 129 5.524 -5.942 -20.786 1.00 18.12 C +ATOM 2224 CD1 LEU B 129 7.008 -5.738 -21.037 1.00 18.12 C +ATOM 2225 CD2 LEU B 129 4.716 -4.806 -21.412 1.00 18.12 C +ATOM 2226 N MET B 130 4.057 -8.659 -18.769 1.00 20.20 N +ATOM 2227 CA MET B 130 3.703 -8.530 -17.355 1.00 20.20 C +ATOM 2228 C MET B 130 4.511 -9.465 -16.478 1.00 20.20 C +ATOM 2229 O MET B 130 4.891 -9.109 -15.353 1.00 20.20 O +ATOM 2230 CB MET B 130 2.213 -8.796 -17.141 1.00 24.10 C +ATOM 2231 CG MET B 130 1.316 -7.987 -18.053 1.00 24.10 C +ATOM 2232 SD MET B 130 1.795 -6.256 -18.141 1.00 24.10 S +ATOM 2233 CE MET B 130 1.050 -5.607 -16.632 1.00 24.10 C +ATOM 2234 N ILE B 131 4.780 -10.663 -16.980 1.00 17.43 N +ATOM 2235 CA ILE B 131 5.557 -11.610 -16.203 1.00 17.43 C +ATOM 2236 C ILE B 131 7.026 -11.196 -16.239 1.00 17.43 C +ATOM 2237 O ILE B 131 7.692 -11.146 -15.203 1.00 17.43 O +ATOM 2238 CB ILE B 131 5.420 -13.052 -16.756 1.00 25.09 C +ATOM 2239 CG1 ILE B 131 3.953 -13.491 -16.722 1.00 25.09 C +ATOM 2240 CG2 ILE B 131 6.279 -14.006 -15.939 1.00 25.09 C +ATOM 2241 CD1 ILE B 131 3.287 -13.334 -15.352 1.00 25.09 C +ATOM 2242 N ALA B 132 7.518 -10.885 -17.438 1.00 25.63 N +ATOM 2243 CA ALA B 132 8.913 -10.492 -17.632 1.00 25.63 C +ATOM 2244 C ALA B 132 9.304 -9.241 -16.869 1.00 25.63 C +ATOM 2245 O ALA B 132 10.462 -9.077 -16.500 1.00 25.63 O +ATOM 2246 CB ALA B 132 9.201 -10.288 -19.117 1.00 19.78 C +ATOM 2247 N GLN B 133 8.347 -8.350 -16.644 1.00 19.49 N +ATOM 2248 CA GLN B 133 8.642 -7.116 -15.928 1.00 19.49 C +ATOM 2249 C GLN B 133 8.252 -7.232 -14.454 1.00 19.49 C +ATOM 2250 O GLN B 133 8.925 -6.682 -13.585 1.00 19.49 O +ATOM 2251 CB GLN B 133 7.905 -5.945 -16.589 1.00 20.32 C +ATOM 2252 CG GLN B 133 8.748 -4.684 -16.778 1.00 20.32 C +ATOM 2253 CD GLN B 133 10.047 -4.953 -17.532 1.00 20.32 C +ATOM 2254 OE1 GLN B 133 10.139 -5.887 -18.333 1.00 20.32 O +ATOM 2255 NE2 GLN B 133 11.054 -4.120 -17.285 1.00 20.32 N +ATOM 2256 N GLY B 134 7.168 -7.953 -14.176 1.00 22.84 N +ATOM 2257 CA GLY B 134 6.721 -8.115 -12.803 1.00 22.84 C +ATOM 2258 C GLY B 134 7.701 -8.895 -11.943 1.00 22.84 C +ATOM 2259 O GLY B 134 7.965 -8.536 -10.792 1.00 22.84 O +ATOM 2260 N VAL B 135 8.234 -9.976 -12.502 1.00 19.10 N +ATOM 2261 CA VAL B 135 9.195 -10.822 -11.802 1.00 19.10 C +ATOM 2262 C VAL B 135 10.417 -9.989 -11.431 1.00 19.10 C +ATOM 2263 O VAL B 135 10.849 -9.133 -12.202 1.00 19.10 O +ATOM 2264 CB VAL B 135 9.608 -12.019 -12.700 1.00 29.40 C +ATOM 2265 CG1 VAL B 135 10.863 -12.676 -12.171 1.00 29.40 C +ATOM 2266 CG2 VAL B 135 8.466 -13.032 -12.753 1.00 29.40 C +ATOM 2267 N THR B 136 10.972 -10.230 -10.248 1.00 18.19 N +ATOM 2268 CA THR B 136 12.127 -9.459 -9.812 1.00 18.19 C +ATOM 2269 C THR B 136 13.418 -10.261 -9.960 1.00 18.19 C +ATOM 2270 O THR B 136 14.503 -9.693 -10.096 1.00 18.19 O +ATOM 2271 CB THR B 136 11.936 -8.967 -8.348 1.00 17.69 C +ATOM 2272 OG1 THR B 136 11.797 -10.088 -7.462 1.00 17.69 O +ATOM 2273 CG2 THR B 136 10.667 -8.094 -8.251 1.00 17.69 C +ATOM 2274 N THR B 137 13.290 -11.580 -9.955 1.00 26.20 N +ATOM 2275 CA THR B 137 14.441 -12.459 -10.104 1.00 26.20 C +ATOM 2276 C THR B 137 14.071 -13.717 -10.866 1.00 26.20 C +ATOM 2277 O THR B 137 13.110 -14.401 -10.520 1.00 26.20 O +ATOM 2278 CB THR B 137 14.986 -12.918 -8.759 1.00 19.48 C +ATOM 2279 OG1 THR B 137 15.398 -11.782 -7.996 1.00 19.48 O +ATOM 2280 CG2 THR B 137 16.168 -13.875 -8.969 1.00 19.48 C +ATOM 2281 N ILE B 138 14.835 -14.023 -11.906 1.00 21.03 N +ATOM 2282 CA ILE B 138 14.577 -15.231 -12.663 1.00 21.03 C +ATOM 2283 C ILE B 138 15.698 -16.237 -12.428 1.00 21.03 C +ATOM 2284 O ILE B 138 16.879 -15.894 -12.441 1.00 21.03 O +ATOM 2285 CB ILE B 138 14.450 -14.956 -14.192 1.00 24.10 C +ATOM 2286 CG1 ILE B 138 14.322 -16.288 -14.953 1.00 24.10 C +ATOM 2287 CG2 ILE B 138 15.656 -14.183 -14.694 1.00 24.10 C +ATOM 2288 CD1 ILE B 138 13.877 -16.147 -16.405 1.00 24.10 C +ATOM 2289 N ILE B 139 15.306 -17.479 -12.187 1.00 19.63 N +ATOM 2290 CA ILE B 139 16.247 -18.572 -11.993 1.00 19.63 C +ATOM 2291 C ILE B 139 15.701 -19.675 -12.890 1.00 19.63 C +ATOM 2292 O ILE B 139 14.697 -20.315 -12.563 1.00 19.63 O +ATOM 2293 CB ILE B 139 16.268 -19.062 -10.543 1.00 34.36 C +ATOM 2294 CG1 ILE B 139 16.738 -17.937 -9.617 1.00 34.36 C +ATOM 2295 CG2 ILE B 139 17.193 -20.260 -10.423 1.00 34.36 C +ATOM 2296 CD1 ILE B 139 16.741 -18.312 -8.133 1.00 34.36 C +ATOM 2297 N ASP B 140 16.358 -19.881 -14.028 1.00 24.22 N +ATOM 2298 CA ASP B 140 15.922 -20.882 -14.995 1.00 24.22 C +ATOM 2299 C ASP B 140 15.709 -22.245 -14.355 1.00 24.22 C +ATOM 2300 O ASP B 140 16.637 -22.841 -13.812 1.00 24.22 O +ATOM 2301 CB ASP B 140 16.942 -20.994 -16.134 1.00 30.54 C +ATOM 2302 CG ASP B 140 16.402 -21.762 -17.321 1.00 30.54 C +ATOM 2303 OD1 ASP B 140 16.914 -22.859 -17.611 1.00 30.54 O +ATOM 2304 OD2 ASP B 140 15.455 -21.267 -17.962 1.00 30.54 O +ATOM 2305 N GLY B 141 14.478 -22.731 -14.414 1.00 26.71 N +ATOM 2306 CA GLY B 141 14.184 -24.025 -13.831 1.00 26.71 C +ATOM 2307 C GLY B 141 14.925 -25.145 -14.535 1.00 26.71 C +ATOM 2308 O GLY B 141 15.342 -26.115 -13.907 1.00 26.71 O +ATOM 2309 N ASN B 142 15.102 -24.995 -15.842 1.00 34.91 N +ATOM 2310 CA ASN B 142 15.778 -25.995 -16.658 1.00 34.91 C +ATOM 2311 C ASN B 142 17.287 -26.074 -16.484 1.00 34.91 C +ATOM 2312 O ASN B 142 17.873 -27.144 -16.614 1.00 34.91 O +ATOM 2313 CB ASN B 142 15.474 -25.745 -18.138 1.00 39.76 C +ATOM 2314 CG ASN B 142 14.083 -26.181 -18.529 1.00 39.76 C +ATOM 2315 OD1 ASN B 142 13.777 -27.370 -18.528 1.00 39.76 O +ATOM 2316 ND2 ASN B 142 13.230 -25.222 -18.862 1.00 39.76 N +ATOM 2317 N THR B 143 17.916 -24.948 -16.180 1.00 33.64 N +ATOM 2318 CA THR B 143 19.366 -24.912 -16.062 1.00 33.64 C +ATOM 2319 C THR B 143 19.939 -24.548 -14.698 1.00 33.64 C +ATOM 2320 O THR B 143 21.049 -24.959 -14.362 1.00 33.64 O +ATOM 2321 CB THR B 143 19.943 -23.928 -17.111 1.00 40.65 C +ATOM 2322 OG1 THR B 143 19.693 -24.439 -18.427 1.00 37.98 O +ATOM 2323 CG2 THR B 143 21.440 -23.736 -16.918 1.00 37.98 C +ATOM 2324 N GLU B 144 19.185 -23.796 -13.906 1.00 31.58 N +ATOM 2325 CA GLU B 144 19.681 -23.352 -12.610 1.00 31.58 C +ATOM 2326 C GLU B 144 18.762 -23.702 -11.461 1.00 31.58 C +ATOM 2327 O GLU B 144 18.773 -23.025 -10.434 1.00 31.58 O +ATOM 2328 CB GLU B 144 19.864 -21.838 -12.631 1.00 87.11 C +ATOM 2329 CG GLU B 144 20.393 -21.307 -13.939 1.00 38.20 C +ATOM 2330 CD GLU B 144 20.253 -19.802 -14.048 1.00 38.20 C +ATOM 2331 OE1 GLU B 144 19.107 -19.303 -13.990 1.00 38.20 O +ATOM 2332 OE2 GLU B 144 21.289 -19.121 -14.190 1.00 38.20 O +ATOM 2333 N PHE B 145 17.966 -24.748 -11.627 1.00 32.03 N +ATOM 2334 CA PHE B 145 17.037 -25.151 -10.585 1.00 32.03 C +ATOM 2335 C PHE B 145 17.744 -25.237 -9.238 1.00 32.03 C +ATOM 2336 O PHE B 145 17.218 -24.777 -8.221 1.00 32.03 O +ATOM 2337 CB PHE B 145 16.413 -26.504 -10.931 1.00 86.56 C +ATOM 2338 CG PHE B 145 15.140 -26.793 -10.188 1.00 32.69 C +ATOM 2339 CD1 PHE B 145 14.579 -25.845 -9.334 1.00 32.69 C +ATOM 2340 CD2 PHE B 145 14.480 -28.005 -10.363 1.00 32.69 C +ATOM 2341 CE1 PHE B 145 13.383 -26.099 -8.669 1.00 32.69 C +ATOM 2342 CE2 PHE B 145 13.282 -28.270 -9.703 1.00 32.69 C +ATOM 2343 CZ PHE B 145 12.730 -27.316 -8.854 1.00 32.69 C +ATOM 2344 N GLU B 146 18.946 -25.807 -9.250 1.00 33.26 N +ATOM 2345 CA GLU B 146 19.752 -25.992 -8.048 1.00 33.26 C +ATOM 2346 C GLU B 146 19.976 -24.734 -7.217 1.00 33.26 C +ATOM 2347 O GLU B 146 20.108 -24.809 -5.994 1.00 33.26 O +ATOM 2348 CB GLU B 146 21.093 -26.595 -8.425 1.00 30.01 C +ATOM 2349 N LYS B 147 20.036 -23.583 -7.877 1.00 29.36 N +ATOM 2350 CA LYS B 147 20.261 -22.322 -7.177 1.00 29.36 C +ATOM 2351 C LYS B 147 19.284 -22.045 -6.034 1.00 29.36 C +ATOM 2352 O LYS B 147 19.626 -21.353 -5.081 1.00 29.36 O +ATOM 2353 CB LYS B 147 20.244 -21.164 -8.177 1.00 52.34 C +ATOM 2354 CG LYS B 147 21.436 -21.174 -9.118 1.00 52.34 C +ATOM 2355 CD LYS B 147 21.416 -19.993 -10.068 1.00 52.34 C +ATOM 2356 CE LYS B 147 22.647 -19.995 -10.965 1.00 52.34 C +ATOM 2357 NZ LYS B 147 22.634 -18.865 -11.935 1.00 52.34 N +ATOM 2358 N LEU B 148 18.071 -22.579 -6.117 1.00 28.55 N +ATOM 2359 CA LEU B 148 17.102 -22.359 -5.051 1.00 28.55 C +ATOM 2360 C LEU B 148 17.682 -22.751 -3.694 1.00 28.55 C +ATOM 2361 O LEU B 148 17.211 -22.301 -2.648 1.00 28.55 O +ATOM 2362 CB LEU B 148 15.825 -23.167 -5.305 1.00 23.53 C +ATOM 2363 CG LEU B 148 14.860 -22.617 -6.356 1.00 23.53 C +ATOM 2364 CD1 LEU B 148 13.565 -23.416 -6.328 1.00 23.53 C +ATOM 2365 CD2 LEU B 148 14.570 -21.152 -6.063 1.00 23.53 C +ATOM 2366 N ALA B 149 18.715 -23.588 -3.720 1.00 35.42 N +ATOM 2367 CA ALA B 149 19.345 -24.059 -2.495 1.00 35.42 C +ATOM 2368 C ALA B 149 20.342 -23.074 -1.904 1.00 35.42 C +ATOM 2369 O ALA B 149 20.562 -23.070 -0.693 1.00 35.42 O +ATOM 2370 CB ALA B 149 20.026 -25.394 -2.753 1.00 41.31 C +ATOM 2371 N ASP B 150 20.934 -22.239 -2.757 1.00 38.48 N +ATOM 2372 CA ASP B 150 21.934 -21.263 -2.321 1.00 38.48 C +ATOM 2373 C ASP B 150 21.404 -19.834 -2.240 1.00 38.48 C +ATOM 2374 O ASP B 150 21.906 -19.019 -1.472 1.00 38.48 O +ATOM 2375 CB ASP B 150 23.134 -21.283 -3.274 1.00 64.16 C +ATOM 2376 CG ASP B 150 23.637 -22.684 -3.551 1.00 64.16 C +ATOM 2377 OD1 ASP B 150 23.869 -23.436 -2.579 1.00 64.16 O +ATOM 2378 OD2 ASP B 150 23.806 -23.032 -4.741 1.00 64.16 O +ATOM 2379 N TYR B 151 20.399 -19.534 -3.051 1.00 25.84 N +ATOM 2380 CA TYR B 151 19.804 -18.202 -3.089 1.00 25.84 C +ATOM 2381 C TYR B 151 19.534 -17.639 -1.690 1.00 25.84 C +ATOM 2382 O TYR B 151 18.878 -18.276 -0.871 1.00 25.84 O +ATOM 2383 CB TYR B 151 18.497 -18.250 -3.882 1.00 25.93 C +ATOM 2384 CG TYR B 151 17.943 -16.889 -4.233 1.00 25.93 C +ATOM 2385 CD1 TYR B 151 18.570 -16.081 -5.186 1.00 25.93 C +ATOM 2386 CD2 TYR B 151 16.788 -16.407 -3.613 1.00 25.93 C +ATOM 2387 CE1 TYR B 151 18.058 -14.824 -5.514 1.00 25.93 C +ATOM 2388 CE2 TYR B 151 16.270 -15.156 -3.934 1.00 25.93 C +ATOM 2389 CZ TYR B 151 16.906 -14.370 -4.882 1.00 25.93 C +ATOM 2390 OH TYR B 151 16.378 -13.138 -5.197 1.00 25.93 O +ATOM 2391 N ASN B 152 20.042 -16.442 -1.418 1.00 27.38 N +ATOM 2392 CA ASN B 152 19.824 -15.818 -0.114 1.00 27.38 C +ATOM 2393 C ASN B 152 18.414 -15.236 -0.046 1.00 27.38 C +ATOM 2394 O ASN B 152 18.153 -14.155 -0.572 1.00 27.38 O +ATOM 2395 CB ASN B 152 20.844 -14.702 0.135 1.00 30.11 C +ATOM 2396 CG ASN B 152 20.681 -14.059 1.506 1.00 30.11 C +ATOM 2397 OD1 ASN B 152 19.747 -14.373 2.244 1.00 30.11 O +ATOM 2398 ND2 ASN B 152 21.588 -13.150 1.847 1.00 30.11 N +ATOM 2399 N PHE B 153 17.507 -15.956 0.603 1.00 21.21 N +ATOM 2400 CA PHE B 153 16.139 -15.489 0.723 1.00 21.21 C +ATOM 2401 C PHE B 153 15.926 -14.436 1.806 1.00 21.21 C +ATOM 2402 O PHE B 153 14.804 -13.966 1.995 1.00 21.21 O +ATOM 2403 CB PHE B 153 15.197 -16.677 0.923 1.00 23.47 C +ATOM 2404 CG PHE B 153 14.889 -17.414 -0.356 1.00 23.47 C +ATOM 2405 CD1 PHE B 153 14.052 -16.847 -1.311 1.00 23.47 C +ATOM 2406 CD2 PHE B 153 15.467 -18.651 -0.624 1.00 23.47 C +ATOM 2407 CE1 PHE B 153 13.797 -17.499 -2.512 1.00 23.47 C +ATOM 2408 CE2 PHE B 153 15.216 -19.312 -1.831 1.00 23.47 C +ATOM 2409 CZ PHE B 153 14.382 -18.735 -2.771 1.00 23.47 C +ATOM 2410 N ASN B 154 16.990 -14.064 2.514 1.00 27.05 N +ATOM 2411 CA ASN B 154 16.882 -13.027 3.539 1.00 27.05 C +ATOM 2412 C ASN B 154 16.856 -11.669 2.850 1.00 27.05 C +ATOM 2413 O ASN B 154 16.394 -10.687 3.419 1.00 27.05 O +ATOM 2414 CB ASN B 154 18.091 -13.017 4.477 1.00 20.91 C +ATOM 2415 CG ASN B 154 18.200 -14.258 5.315 1.00 20.91 C +ATOM 2416 OD1 ASN B 154 17.299 -14.592 6.082 1.00 20.91 O +ATOM 2417 ND2 ASN B 154 19.320 -14.950 5.182 1.00 20.91 N +ATOM 2418 N GLU B 155 17.375 -11.615 1.627 1.00 24.14 N +ATOM 2419 CA GLU B 155 17.441 -10.353 0.903 1.00 24.14 C +ATOM 2420 C GLU B 155 16.894 -10.409 -0.523 1.00 24.14 C +ATOM 2421 O GLU B 155 16.578 -9.375 -1.103 1.00 24.14 O +ATOM 2422 CB GLU B 155 18.892 -9.853 0.899 1.00 27.49 C +ATOM 2423 CG GLU B 155 19.659 -10.210 2.177 1.00 27.49 C +ATOM 2424 CD GLU B 155 20.879 -9.343 2.426 1.00 27.49 C +ATOM 2425 OE1 GLU B 155 21.541 -8.945 1.449 1.00 27.49 O +ATOM 2426 OE2 GLU B 155 21.186 -9.073 3.609 1.00 27.49 O +ATOM 2427 N CYS B 156 16.792 -11.614 -1.081 1.00 23.22 N +ATOM 2428 CA CYS B 156 16.277 -11.820 -2.433 1.00 23.22 C +ATOM 2429 C CYS B 156 16.854 -10.889 -3.486 1.00 23.22 C +ATOM 2430 O CYS B 156 16.125 -10.093 -4.079 1.00 23.22 O +ATOM 2431 CB CYS B 156 14.755 -11.687 -2.457 1.00 24.41 C +ATOM 2432 SG CYS B 156 13.917 -12.910 -1.464 1.00 24.41 S +ATOM 2433 N PRO B 157 18.169 -10.979 -3.742 1.00 28.86 N +ATOM 2434 CA PRO B 157 18.774 -10.108 -4.752 1.00 28.86 C +ATOM 2435 C PRO B 157 18.047 -10.271 -6.087 1.00 28.86 C +ATOM 2436 O PRO B 157 17.725 -11.391 -6.504 1.00 28.86 O +ATOM 2437 CB PRO B 157 20.225 -10.584 -4.790 1.00 29.68 C +ATOM 2438 CG PRO B 157 20.124 -12.028 -4.376 1.00 29.68 C +ATOM 2439 CD PRO B 157 19.145 -11.961 -3.239 1.00 29.68 C +ATOM 2440 N SER B 158 17.789 -9.157 -6.757 1.00 21.39 N +ATOM 2441 CA SER B 158 17.065 -9.197 -8.020 1.00 21.39 C +ATOM 2442 C SER B 158 17.888 -9.658 -9.220 1.00 21.39 C +ATOM 2443 O SER B 158 19.116 -9.602 -9.215 1.00 21.39 O +ATOM 2444 CB SER B 158 16.483 -7.822 -8.317 1.00 30.02 C +ATOM 2445 OG SER B 158 17.522 -6.940 -8.670 1.00 30.02 O +ATOM 2446 N ASN B 159 17.189 -10.118 -10.253 1.00 19.18 N +ATOM 2447 CA ASN B 159 17.832 -10.571 -11.480 1.00 19.18 C +ATOM 2448 C ASN B 159 16.771 -10.502 -12.564 1.00 19.18 C +ATOM 2449 O ASN B 159 16.046 -11.468 -12.806 1.00 19.18 O +ATOM 2450 CB ASN B 159 18.363 -12.002 -11.323 1.00 26.72 C +ATOM 2451 CG ASN B 159 19.138 -12.474 -12.545 1.00 26.72 C +ATOM 2452 OD1 ASN B 159 19.952 -11.734 -13.102 1.00 26.72 O +ATOM 2453 ND2 ASN B 159 18.890 -13.712 -12.964 1.00 26.72 N +ATOM 2454 N PRO B 160 16.658 -9.335 -13.217 1.00 18.42 N +ATOM 2455 CA PRO B 160 15.700 -9.042 -14.288 1.00 18.42 C +ATOM 2456 C PRO B 160 15.688 -10.042 -15.435 1.00 18.42 C +ATOM 2457 O PRO B 160 16.734 -10.522 -15.874 1.00 18.42 O +ATOM 2458 CB PRO B 160 16.121 -7.646 -14.755 1.00 20.70 C +ATOM 2459 CG PRO B 160 16.659 -7.032 -13.493 1.00 20.70 C +ATOM 2460 CD PRO B 160 17.500 -8.155 -12.943 1.00 20.70 C +ATOM 2461 N VAL B 161 14.486 -10.345 -15.915 1.00 20.14 N +ATOM 2462 CA VAL B 161 14.320 -11.266 -17.028 1.00 20.14 C +ATOM 2463 C VAL B 161 14.907 -10.606 -18.266 1.00 20.14 C +ATOM 2464 O VAL B 161 14.701 -9.416 -18.509 1.00 20.14 O +ATOM 2465 CB VAL B 161 12.826 -11.568 -17.291 1.00 18.18 C +ATOM 2466 CG1 VAL B 161 12.676 -12.428 -18.544 1.00 18.18 C +ATOM 2467 CG2 VAL B 161 12.217 -12.268 -16.078 1.00 18.18 C +ATOM 2468 N ARG B 162 15.653 -11.383 -19.038 1.00 23.28 N +ATOM 2469 CA ARG B 162 16.268 -10.890 -20.264 1.00 23.28 C +ATOM 2470 C ARG B 162 16.448 -12.079 -21.205 1.00 23.28 C +ATOM 2471 O ARG B 162 16.448 -13.225 -20.757 1.00 23.28 O +ATOM 2472 CB ARG B 162 17.624 -10.247 -19.949 1.00 76.81 C +ATOM 2473 CG ARG B 162 17.518 -8.887 -19.270 1.00 76.81 C +ATOM 2474 CD ARG B 162 18.859 -8.396 -18.745 1.00 76.81 C +ATOM 2475 NE ARG B 162 19.983 -9.141 -19.302 1.00 76.81 N +ATOM 2476 CZ ARG B 162 21.259 -8.796 -19.154 1.00 76.81 C +ATOM 2477 NH1 ARG B 162 21.582 -7.707 -18.470 1.00 76.81 N +ATOM 2478 NH2 ARG B 162 22.216 -9.551 -19.679 1.00 76.81 N +ATOM 2479 N GLY B 163 16.579 -11.811 -22.501 1.00 34.81 N +ATOM 2480 CA GLY B 163 16.769 -12.894 -23.454 1.00 34.81 C +ATOM 2481 C GLY B 163 15.486 -13.535 -23.952 1.00 34.81 C +ATOM 2482 O GLY B 163 15.519 -14.465 -24.760 1.00 34.81 O +ATOM 2483 N TYR B 164 14.353 -13.042 -23.470 1.00 21.69 N +ATOM 2484 CA TYR B 164 13.052 -13.565 -23.876 1.00 21.69 C +ATOM 2485 C TYR B 164 12.358 -12.588 -24.804 1.00 21.69 C +ATOM 2486 O TYR B 164 12.285 -11.395 -24.509 1.00 21.69 O +ATOM 2487 CB TYR B 164 12.162 -13.789 -22.651 1.00 25.89 C +ATOM 2488 CG TYR B 164 12.438 -15.069 -21.903 1.00 25.89 C +ATOM 2489 CD1 TYR B 164 11.746 -16.244 -22.212 1.00 25.89 C +ATOM 2490 CD2 TYR B 164 13.391 -15.110 -20.886 1.00 25.89 C +ATOM 2491 CE1 TYR B 164 11.996 -17.423 -21.522 1.00 25.89 C +ATOM 2492 CE2 TYR B 164 13.650 -16.283 -20.194 1.00 25.89 C +ATOM 2493 CZ TYR B 164 12.950 -17.437 -20.516 1.00 25.89 C +ATOM 2494 OH TYR B 164 13.219 -18.602 -19.833 1.00 25.89 O +ATOM 2495 N GLY B 165 11.856 -13.088 -25.926 1.00 28.69 N +ATOM 2496 CA GLY B 165 11.145 -12.221 -26.844 1.00 28.69 C +ATOM 2497 C GLY B 165 9.865 -11.803 -26.143 1.00 28.69 C +ATOM 2498 O GLY B 165 9.350 -12.546 -25.303 1.00 28.69 O +ATOM 2499 N ILE B 166 9.351 -10.619 -26.463 1.00 26.39 N +ATOM 2500 CA ILE B 166 8.128 -10.146 -25.827 1.00 26.39 C +ATOM 2501 C ILE B 166 7.096 -9.694 -26.851 1.00 26.39 C +ATOM 2502 O ILE B 166 7.355 -8.803 -27.664 1.00 26.39 O +ATOM 2503 CB ILE B 166 8.427 -8.992 -24.849 1.00 26.94 C +ATOM 2504 CG1 ILE B 166 9.396 -9.479 -23.776 1.00 26.94 C +ATOM 2505 CG2 ILE B 166 7.135 -8.509 -24.189 1.00 26.94 C +ATOM 2506 CD1 ILE B 166 9.860 -8.403 -22.844 1.00 26.94 C +ATOM 2507 N TYR B 167 5.924 -10.318 -26.795 1.00 51.93 N +ATOM 2508 CA TYR B 167 4.828 -10.017 -27.709 1.00 51.93 C +ATOM 2509 C TYR B 167 3.932 -8.882 -27.212 1.00 51.93 C +ATOM 2510 O TYR B 167 4.189 -8.377 -26.099 1.00 51.93 O +ATOM 2511 CB TYR B 167 3.994 -11.282 -27.933 1.00112.27 C +ATOM 2512 CG TYR B 167 3.620 -12.018 -26.660 1.00112.27 C +ATOM 2513 CD1 TYR B 167 2.706 -11.477 -25.755 1.00112.27 C +ATOM 2514 CD2 TYR B 167 4.178 -13.262 -26.363 1.00112.27 C +ATOM 2515 CE1 TYR B 167 2.354 -12.159 -24.589 1.00112.27 C +ATOM 2516 CE2 TYR B 167 3.835 -13.951 -25.200 1.00112.27 C +ATOM 2517 CZ TYR B 167 2.922 -13.395 -24.320 1.00112.27 C +ATOM 2518 OH TYR B 167 2.574 -14.078 -23.176 1.00112.27 O +ATOM 2519 OXT TYR B 167 2.987 -8.512 -27.942 1.00135.33 O +TER 2520 TYR B 167 +HETATM 2521 O HOH _ 1 3.646 -9.632 -23.625 1.00 27.33 O +END diff --git a/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_ph7_amber.pdb b/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_ph7_amber.pdb new file mode 100644 index 00000000..5f51eebd --- /dev/null +++ b/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_ph7_amber.pdb @@ -0,0 +1,5252 @@ +REMARK PypKa assigned protonation states @ pH 7.0 +REMARK Residue Avg Prot State Prob Taut Prob +REMARK NTR 1 0.70 0.70 0.70 +REMARK LYS 2 1.00 1.00 1.00 +REMARK LYS 9 1.00 1.00 1.00 +REMARK TYR 11 1.00 1.00 0.79 +REMARK TYR 17 1.00 1.00 0.58 +REMARK ASP 19 0.00 1.00 1.00 +REMARK GLU 23 0.00 1.00 1.00 +REMARK LYS 27 1.00 1.00 1.00 +REMARK LYS 29 1.00 1.00 1.00 +REMARK GLU 30 0.00 1.00 1.00 +REMARK LYS 34 1.00 1.00 1.00 +REMARK HIS 40 0.12 0.88 0.71 +REMARK ASP 46 0.00 1.00 1.00 +REMARK ASP 51 0.00 1.00 1.00 +REMARK ASP 53 0.00 1.00 1.00 +REMARK GLU 54 0.00 1.00 1.00 +REMARK LYS 55 1.00 1.00 1.00 +REMARK GLU 58 0.00 1.00 1.00 +REMARK ASP 69 0.00 1.00 1.00 +REMARK TYR 72 1.00 1.00 0.77 +REMARK ASP 75 0.14 0.86 0.86 +REMARK CYS 84 1.00 1.00 0.38 +REMARK TYR 89 1.00 1.00 0.86 +REMARK ASP 90 0.00 1.00 1.00 +REMARK ASP 92 0.00 1.00 1.00 +REMARK ASP 95 0.04 0.96 0.96 +REMARK ASP 96 0.01 0.99 0.99 +REMARK GLU 101 0.36 0.64 0.64 +REMARK HIS 109 0.30 0.70 0.46 +REMARK LYS 110 1.00 1.00 1.00 +REMARK GLU 119 0.00 1.00 1.00 +REMARK HIS 120 0.41 0.59 0.38 +REMARK GLU 122 0.00 1.00 1.00 +REMARK LYS 123 1.00 1.00 1.00 +REMARK GLU 124 0.00 1.00 1.00 +REMARK LYS 125 1.00 1.00 1.00 +REMARK LYS 126 1.00 1.00 1.00 +REMARK ASP 140 0.00 1.00 1.00 +REMARK GLU 144 0.00 1.00 1.00 +REMARK GLU 146 0.00 1.00 1.00 +REMARK LYS 147 1.00 1.00 1.00 +REMARK ASP 150 0.00 1.00 1.00 +REMARK TYR 151 1.00 1.00 0.82 +REMARK GLU 155 0.00 1.00 1.00 +REMARK CYS 156 1.00 1.00 0.35 +REMARK TYR 164 1.00 1.00 0.74 +REMARK CTR 167 0.00 1.00 1.00 +REMARK TYR 167 1.00 1.00 0.88 +REMARK NTR 1 0.94 0.94 0.94 +REMARK LYS 2 1.00 1.00 1.00 +REMARK LYS 9 1.00 1.00 1.00 +REMARK TYR 11 1.00 1.00 0.72 +REMARK TYR 17 1.00 1.00 0.51 +REMARK ASP 19 0.00 1.00 1.00 +REMARK GLU 23 0.00 1.00 1.00 +REMARK LYS 27 1.00 1.00 1.00 +REMARK LYS 29 1.00 1.00 1.00 +REMARK GLU 30 0.00 1.00 1.00 +REMARK LYS 34 1.00 1.00 1.00 +REMARK HIS 40 0.16 0.84 0.69 +REMARK ASP 46 0.00 1.00 1.00 +REMARK ASP 47 0.00 1.00 1.00 +REMARK ASP 51 0.00 1.00 1.00 +REMARK ASP 53 0.00 1.00 1.00 +REMARK GLU 54 0.00 1.00 1.00 +REMARK LYS 55 1.00 1.00 1.00 +REMARK GLU 58 0.00 1.00 1.00 +REMARK ASP 69 0.00 1.00 1.00 +REMARK TYR 72 1.00 1.00 0.53 +REMARK ASP 75 0.14 0.86 0.86 +REMARK CYS 84 1.00 1.00 0.38 +REMARK TYR 89 1.00 1.00 0.88 +REMARK ASP 90 0.00 1.00 1.00 +REMARK ASP 92 0.00 1.00 1.00 +REMARK ASP 95 0.01 0.99 0.99 +REMARK ASP 96 0.01 0.99 0.99 +REMARK GLU 101 0.35 0.65 0.65 +REMARK HIS 109 0.26 0.74 0.54 +REMARK LYS 110 1.00 1.00 1.00 +REMARK GLU 119 0.00 1.00 1.00 +REMARK HIS 120 0.50 0.50 0.26 +REMARK GLU 122 0.00 1.00 1.00 +REMARK LYS 123 1.00 1.00 1.00 +REMARK GLU 124 0.00 1.00 1.00 +REMARK LYS 125 1.00 1.00 1.00 +REMARK LYS 126 1.00 1.00 1.00 +REMARK ASP 140 0.00 1.00 1.00 +REMARK GLU 144 0.00 1.00 1.00 +REMARK GLU 146 0.00 1.00 1.00 +REMARK LYS 147 1.00 1.00 1.00 +REMARK ASP 150 0.00 1.00 1.00 +REMARK TYR 151 1.00 1.00 0.68 +REMARK GLU 155 0.00 1.00 1.00 +REMARK CYS 156 1.00 1.00 0.36 +REMARK TYR 164 1.00 1.00 0.66 +REMARK CTR 167 0.00 1.00 1.00 +REMARK TYR 167 1.00 1.00 0.54 +ATOM 1 N MET A 1 -27.190 6.463 -4.700 +ATOM 2 HB2 MET A 1 -27.955 4.183 -6.179 +ATOM 3 HB3 MET A 1 -26.564 3.412 -5.807 +ATOM 4 HA MET A 1 -25.544 5.351 -5.129 +ATOM 5 HG3 MET A 1 -27.053 3.992 -3.463 +ATOM 6 HG2 MET A 1 -28.006 2.844 -4.126 +ATOM 7 HE3 MET A 1 -28.664 6.192 -5.732 +ATOM 8 HE2 MET A 1 -30.284 6.023 -5.606 +ATOM 9 HE1 MET A 1 -29.381 4.806 -6.216 +ATOM 10 CA MET A 1 -26.456 5.468 -5.533 +ATOM 11 C MET A 1 -26.287 5.964 -6.968 +ATOM 12 O MET A 1 -25.293 5.652 -7.620 +ATOM 13 CB MET A 1 -27.195 4.138 -5.527 +ATOM 14 CG MET A 1 -27.742 3.807 -4.164 +ATOM 15 SD MET A 1 -29.208 4.868 -3.894 +ATOM 16 CE MET A 1 -29.406 5.547 -5.544 +ATOM 17 H2 MET A 1 -27.556 7.146 -5.929 +ATOM 18 H3 MET A 1 -28.235 6.168 -4.808 +ATOM 19 H1 MET A 1 -26.551 6.880 -4.057 +ATOM 20 N LYS A 2 -27.259 6.729 -7.455 +ATOM 21 HB2 LYS A 2 -28.724 8.647 -8.537 +ATOM 22 HB3 LYS A 2 -28.467 8.281 -10.107 +ATOM 24 HD2 LYS A 2 -31.185 8.404 -8.882 +ATOM 25 HD3 LYS A 2 -30.929 8.036 -10.453 +ATOM 26 HG3 LYS A 2 -29.828 6.574 -8.233 +ATOM 27 HG2 LYS A 2 -29.571 6.207 -9.803 +ATOM 28 HE3 LYS A 2 -32.329 6.356 -8.590 +ATOM 29 HE2 LYS A 2 -32.072 5.988 -10.160 +ATOM 30 HA LYS A 2 -27.028 6.510 -9.455 +ATOM 31 CA LYS A 2 -27.207 7.265 -8.816 +ATOM 32 C LYS A 2 -26.087 8.291 -8.943 +ATOM 33 O LYS A 2 -26.072 9.304 -8.238 +ATOM 34 CB LYS A 2 -28.543 7.901 -9.182 +ATOM 35 CG LYS A 2 -29.736 6.954 -9.155 +ATOM 36 CD LYS A 2 -31.026 7.657 -9.531 +ATOM 37 CE LYS A 2 -32.221 6.735 -9.510 +ATOM 38 NZ LYS A 2 -33.458 7.466 -9.883 +ATOM 39 HZ1 LYS A 2 -33.422 8.394 -9.510 +ATOM 40 HZ3 LYS A 2 -33.532 7.510 -10.880 +ATOM 41 HZ2 LYS A 2 -34.254 6.988 -9.511 +ATOM 42 H LYS A 2 -28.043 6.910 -6.800 +ATOM 43 N ALA A 3 -25.154 8.028 -9.855 +ATOM 44 HB2 ALA A 3 -22.398 7.614 -10.329 +ATOM 45 HB3 ALA A 3 -22.377 8.878 -11.361 +ATOM 46 HB1 ALA A 3 -23.411 7.640 -11.608 +ATOM 47 HA ALA A 3 -23.572 9.091 -9.165 +ATOM 49 CA ALA A 3 -24.010 8.908 -10.067 +ATOM 50 C ALA A 3 -24.371 10.239 -10.705 +ATOM 51 O ALA A 3 -25.198 10.307 -11.617 +ATOM 52 CB ALA A 3 -22.957 8.198 -10.915 +ATOM 53 H ALA A 3 -25.310 7.153 -10.395 +ATOM 54 N VAL A 4 -23.738 11.299 -10.212 +ATOM 55 HG22 VAL A 4 -25.015 13.148 -8.594 +ATOM 56 HG23 VAL A 4 -24.413 14.617 -8.204 +ATOM 58 HG13 VAL A 4 -22.555 15.522 -10.325 +ATOM 59 HG12 VAL A 4 -24.133 15.637 -9.924 +ATOM 60 HB VAL A 4 -22.430 13.491 -9.609 +ATOM 61 HG21 VAL A 4 -23.622 13.262 -7.746 +ATOM 62 HG11 VAL A 4 -23.701 14.995 -11.361 +ATOM 63 HA VAL A 4 -24.921 12.760 -10.905 +ATOM 64 CA VAL A 4 -23.952 12.641 -10.729 +ATOM 65 C VAL A 4 -23.217 12.720 -12.056 +ATOM 66 O VAL A 4 -23.630 13.434 -12.971 +ATOM 67 CB VAL A 4 -23.390 13.702 -9.763 +ATOM 68 CG1 VAL A 4 -23.450 15.079 -10.396 +ATOM 69 CG2 VAL A 4 -24.178 13.680 -8.465 +ATOM 70 H VAL A 4 -23.081 11.084 -9.430 +ATOM 71 N VAL A 5 -22.125 11.968 -12.150 +ATOM 72 HG22 VAL A 5 -20.159 15.002 -13.549 +ATOM 73 HG23 VAL A 5 -20.630 14.545 -12.052 +ATOM 75 HG13 VAL A 5 -19.800 12.590 -15.313 +ATOM 76 HG12 VAL A 5 -18.496 12.340 -14.363 +ATOM 77 HB VAL A 5 -19.593 12.704 -12.510 +ATOM 78 HG21 VAL A 5 -21.661 14.401 -13.313 +ATOM 79 HG11 VAL A 5 -18.970 13.862 -14.715 +ATOM 80 HA VAL A 5 -21.903 12.050 -14.142 +ATOM 81 CA VAL A 5 -21.311 11.909 -13.358 +ATOM 82 C VAL A 5 -20.739 10.501 -13.443 +ATOM 83 O VAL A 5 -20.567 9.830 -12.423 +ATOM 84 CB VAL A 5 -20.182 12.938 -13.293 +ATOM 85 CG1 VAL A 5 -19.283 12.932 -14.529 +ATOM 86 CG2 VAL A 5 -20.704 14.346 -13.028 +ATOM 87 H VAL A 5 -21.901 11.424 -11.285 +ATOM 88 N PRO A 6 -20.450 10.021 -14.658 +ATOM 89 HB2 PRO A 6 -18.734 8.784 -16.516 +ATOM 90 HB3 PRO A 6 -19.821 7.567 -16.555 +ATOM 91 HG3 PRO A 6 -21.578 9.027 -16.846 +ATOM 92 HD2 PRO A 6 -19.796 11.199 -16.197 +ATOM 93 HD3 PRO A 6 -21.420 11.187 -16.032 +ATOM 94 HA PRO A 6 -20.539 7.989 -14.433 +ATOM 95 HG2 PRO A 6 -20.422 9.660 -17.810 +ATOM 96 CA PRO A 6 -19.895 8.670 -14.769 +ATOM 97 C PRO A 6 -18.587 8.619 -13.987 +ATOM 98 O PRO A 6 -17.758 9.523 -14.104 +ATOM 99 CB PRO A 6 -19.662 8.510 -16.269 +ATOM 100 CG PRO A 6 -20.671 9.432 -16.875 +ATOM 101 CD PRO A 6 -20.590 10.641 -15.984 +ATOM 102 N THR A 7 -18.410 7.578 -13.183 +ATOM 104 HG23 THR A 7 -19.248 8.459 -10.532 +ATOM 105 HB THR A 7 -16.591 7.380 -10.383 +ATOM 107 HG21 THR A 7 -18.053 9.409 -11.115 +ATOM 108 HG22 THR A 7 -18.024 8.925 -9.554 +ATOM 109 HA THR A 7 -16.582 8.214 -12.607 +ATOM 110 CA THR A 7 -17.185 7.435 -12.401 +ATOM 111 C THR A 7 -16.451 6.150 -12.768 +ATOM 112 O THR A 7 -15.317 5.932 -12.347 +ATOM 113 CB THR A 7 -17.477 7.418 -10.887 +ATOM 114 OG1 THR A 7 -18.231 6.247 -10.557 +ATOM 115 CG2 THR A 7 -18.264 8.652 -10.490 +ATOM 116 H THR A 7 -19.189 6.900 -13.159 +ATOM 117 HG1 THR A 7 -17.693 5.419 -10.746 +ATOM 118 N GLY A 8 -17.103 5.298 -13.553 +ATOM 119 HA3 GLY A 8 -17.145 3.485 -14.469 +ATOM 120 HA2 GLY A 8 -16.224 3.518 -13.122 +ATOM 122 CA GLY A 8 -16.475 4.048 -13.952 +ATOM 123 C GLY A 8 -15.232 4.250 -14.807 +ATOM 124 O GLY A 8 -15.301 4.806 -15.901 +ATOM 125 H GLY A 8 -18.046 5.590 -13.838 +ATOM 126 N LYS A 9 -14.087 3.819 -14.297 +ATOM 127 HB2 LYS A 9 -11.773 4.460 -13.341 +ATOM 128 HB3 LYS A 9 -10.934 4.684 -14.723 +ATOM 130 HD2 LYS A 9 -10.258 6.999 -14.177 +ATOM 131 HD3 LYS A 9 -11.388 8.104 -13.768 +ATOM 132 HG3 LYS A 9 -13.033 6.375 -13.726 +ATOM 133 HG2 LYS A 9 -12.376 6.554 -15.211 +ATOM 134 HE3 LYS A 9 -10.560 5.909 -12.110 +ATOM 135 HE2 LYS A 9 -11.719 6.985 -11.703 +ATOM 136 HA LYS A 9 -13.011 4.324 -15.919 +ATOM 137 CA LYS A 9 -12.835 3.923 -15.036 +ATOM 138 C LYS A 9 -12.364 2.493 -15.224 +ATOM 139 O LYS A 9 -11.908 1.826 -14.290 +ATOM 140 CB LYS A 9 -11.813 4.778 -14.277 +ATOM 141 CG LYS A 9 -12.190 6.261 -14.265 +ATOM 142 CD LYS A 9 -11.107 7.153 -13.679 +ATOM 143 CE LYS A 9 -10.864 6.857 -12.206 +ATOM 144 NZ LYS A 9 -9.823 7.764 -11.643 +ATOM 145 HZ1 LYS A 9 -9.339 7.294 -10.906 +ATOM 146 HZ3 LYS A 9 -9.177 8.013 -12.364 +ATOM 147 HZ2 LYS A 9 -10.261 8.587 -11.285 +ATOM 148 H LYS A 9 -14.157 3.409 -13.345 +ATOM 149 N ILE A 10 -12.511 2.036 -16.461 +ATOM 150 HD11 ILE A 10 -14.826 -1.688 -16.911 +ATOM 151 HG23 ILE A 10 -12.903 -1.835 -17.649 +ATOM 152 HD12 ILE A 10 -15.922 -0.684 -16.236 +ATOM 154 HD13 ILE A 10 -14.381 -0.692 -15.696 +ATOM 155 HG13 ILE A 10 -15.198 0.183 -18.305 +ATOM 156 HG12 ILE A 10 -14.761 1.177 -17.100 +ATOM 157 HB ILE A 10 -13.050 0.821 -18.739 +ATOM 158 HG21 ILE A 10 -11.833 -1.212 -18.717 +ATOM 159 HG22 ILE A 10 -13.381 -1.479 -19.172 +ATOM 160 HA ILE A 10 -12.313 0.106 -15.991 +ATOM 161 CA ILE A 10 -12.204 0.673 -16.846 +ATOM 162 C ILE A 10 -10.813 0.389 -17.373 +ATOM 163 O ILE A 10 -10.303 1.114 -18.219 +ATOM 164 CB ILE A 10 -13.160 0.201 -17.971 +ATOM 165 CG1 ILE A 10 -14.609 0.273 -17.500 +ATOM 166 CG2 ILE A 10 -12.784 -1.213 -18.419 +ATOM 167 CD ILE A 10 -14.961 -0.777 -16.511 +ATOM 168 H ILE A 10 -12.871 2.753 -17.140 +ATOM 169 N TYR A 11 -10.225 -0.694 -16.879 +ATOM 170 HB2 TYR A 11 -7.811 -0.862 -15.691 +ATOM 171 HB3 TYR A 11 -8.444 -2.363 -15.799 +ATOM 177 HA TYR A 11 -8.602 -0.484 -18.005 +ATOM 178 CA TYR A 11 -8.950 -1.146 -17.388 +ATOM 179 C TYR A 11 -9.399 -2.356 -18.189 +ATOM 180 O TYR A 11 -9.766 -3.377 -17.616 +ATOM 181 CB TYR A 11 -8.008 -1.623 -16.288 +ATOM 182 CG TYR A 11 -6.703 -2.134 -16.856 +ATOM 183 CD1 TYR A 11 -5.760 -1.249 -17.380 +ATOM 184 CD2 TYR A 11 -6.421 -3.500 -16.899 +ATOM 185 CE1 TYR A 11 -4.571 -1.707 -17.933 +ATOM 186 CE2 TYR A 11 -5.230 -3.973 -17.449 +ATOM 187 CZ TYR A 11 -4.315 -3.065 -17.963 +ATOM 188 OH TYR A 11 -3.142 -3.504 -18.510 +ATOM 189 HE1 TYR A 11 -3.907 -1.058 -18.305 +ATOM 190 HE2 TYR A 11 -5.040 -4.949 -17.472 +ATOM 191 H TYR A 11 -10.749 -1.168 -16.121 +ATOM 192 HD2 TYR A 11 -7.081 -4.149 -16.530 +ATOM 193 HD1 TYR A 11 -5.944 -0.264 -17.358 +ATOM 194 HH TYR A 11 -2.899 -4.388 -18.110 +ATOM 195 N LEU A 12 -9.401 -2.234 -19.508 +ATOM 196 HB2 LEU A 12 -11.138 -2.144 -21.418 +ATOM 197 HB3 LEU A 12 -9.692 -2.322 -22.158 +ATOM 198 HG LEU A 12 -10.313 -4.382 -23.012 +ATOM 199 HA LEU A 12 -10.496 -3.885 -19.868 +ATOM 200 HD11 LEU A 12 -11.582 -5.198 -21.166 +ATOM 201 HD12 LEU A 12 -12.439 -5.358 -22.547 +ATOM 202 HD13 LEU A 12 -12.773 -4.137 -21.515 +ATOM 204 HD21 LEU A 12 -12.440 -2.477 -23.394 +ATOM 205 HD23 LEU A 12 -12.130 -3.725 -24.400 +ATOM 206 HD22 LEU A 12 -11.051 -2.509 -24.251 +ATOM 207 CA LEU A 12 -9.819 -3.337 -20.359 +ATOM 208 C LEU A 12 -8.613 -4.213 -20.658 +ATOM 209 O LEU A 12 -7.865 -3.946 -21.591 +ATOM 210 CB LEU A 12 -10.418 -2.798 -21.660 +ATOM 211 CG LEU A 12 -11.039 -3.814 -22.629 +ATOM 212 CD1 LEU A 12 -12.047 -4.705 -21.900 +ATOM 213 CD2 LEU A 12 -11.723 -3.068 -23.765 +ATOM 214 H LEU A 12 -9.089 -1.316 -19.867 +ATOM 215 N GLY A 13 -8.422 -5.246 -19.846 +ATOM 216 HA3 GLY A 13 -7.029 -6.544 -19.159 +ATOM 217 HA2 GLY A 13 -6.526 -5.649 -20.428 +ATOM 219 CA GLY A 13 -7.306 -6.153 -20.043 +ATOM 220 C GLY A 13 -7.700 -7.270 -20.987 +ATOM 221 O GLY A 13 -8.826 -7.773 -20.928 +ATOM 222 H GLY A 13 -9.118 -5.342 -19.086 +ATOM 223 N SER A 14 -6.779 -7.669 -21.855 +ATOM 225 HB2 SER A 14 -9.100 -8.427 -23.167 +ATOM 226 HB3 SER A 14 -8.148 -7.330 -23.912 +ATOM 227 HA SER A 14 -7.334 -9.559 -22.280 +ATOM 229 CA SER A 14 -7.074 -8.724 -22.806 +ATOM 230 C SER A 14 -5.904 -9.094 -23.708 +ATOM 231 O SER A 14 -5.039 -8.264 -24.000 +ATOM 232 CB SER A 14 -8.256 -8.295 -23.682 +ATOM 233 OG SER A 14 -8.321 -9.050 -24.877 +ATOM 234 H SER A 14 -5.873 -7.180 -21.794 +ATOM 235 HG SER A 14 -7.405 -9.139 -25.266 +ATOM 236 N PRO A 15 -5.846 -10.361 -24.142 +ATOM 237 HB2 PRO A 15 -5.464 -12.458 -26.030 +ATOM 238 HB3 PRO A 15 -4.062 -12.727 -25.238 +ATOM 239 HG3 PRO A 15 -5.101 -12.747 -23.195 +ATOM 240 HD2 PRO A 15 -7.454 -11.598 -24.403 +ATOM 241 HD3 PRO A 15 -6.986 -11.460 -22.845 +ATOM 242 HA PRO A 15 -3.885 -10.477 -24.682 +ATOM 243 HG2 PRO A 15 -6.192 -13.517 -24.134 +ATOM 244 CA PRO A 15 -4.749 -10.750 -25.033 +ATOM 245 C PRO A 15 -5.083 -10.006 -26.331 +ATOM 246 O PRO A 15 -6.246 -9.683 -26.571 +ATOM 247 CB PRO A 15 -4.944 -12.257 -25.198 +ATOM 248 CG PRO A 15 -5.710 -12.659 -23.979 +ATOM 249 CD PRO A 15 -6.676 -11.523 -23.789 +ATOM 250 N PHE A 16 -4.092 -9.734 -27.167 +ATOM 251 HB2 PHE A 16 -4.198 -7.265 -27.341 +ATOM 252 HB3 PHE A 16 -2.969 -7.484 -28.393 +ATOM 258 HA PHE A 16 -5.296 -9.174 -28.654 +ATOM 260 CA PHE A 16 -4.345 -9.013 -28.415 +ATOM 261 C PHE A 16 -3.498 -9.658 -29.497 +ATOM 262 O PHE A 16 -2.770 -8.985 -30.231 +ATOM 263 CB PHE A 16 -3.947 -7.549 -28.255 +ATOM 264 CG PHE A 16 -4.616 -6.630 -29.228 +ATOM 265 CD1 PHE A 16 -6.004 -6.508 -29.239 +ATOM 266 CD2 PHE A 16 -3.868 -5.871 -30.121 +ATOM 267 CE1 PHE A 16 -6.635 -5.642 -30.124 +ATOM 268 CE2 PHE A 16 -4.490 -5.001 -31.011 +ATOM 269 CZ PHE A 16 -5.875 -4.886 -31.012 +ATOM 270 HZ PHE A 16 -6.329 -4.263 -31.647 +ATOM 271 HE1 PHE A 16 -7.637 -5.567 -30.119 +ATOM 272 HE2 PHE A 16 -3.930 -4.457 -31.654 +ATOM 273 H PHE A 16 -3.159 -10.062 -26.874 +ATOM 274 HD2 PHE A 16 -2.871 -5.950 -30.124 +ATOM 275 HD1 PHE A 16 -6.553 -7.045 -28.606 +ATOM 276 N TYR A 17 -3.616 -10.973 -29.600 +ATOM 277 HB2 TYR A 17 -2.621 -13.515 -29.522 +ATOM 278 HB3 TYR A 17 -1.255 -13.064 -30.294 +ATOM 284 HA TYR A 17 -2.123 -11.092 -30.952 +ATOM 285 CA TYR A 17 -2.814 -11.724 -30.544 +ATOM 286 C TYR A 17 -3.609 -12.342 -31.690 +ATOM 287 O TYR A 17 -3.480 -11.905 -32.831 +ATOM 288 CB TYR A 17 -2.019 -12.774 -29.751 +ATOM 289 CG TYR A 17 -1.479 -12.177 -28.451 +ATOM 290 CD1 TYR A 17 -0.818 -10.943 -28.467 +ATOM 291 CD2 TYR A 17 -1.703 -12.786 -27.205 +ATOM 292 CE1 TYR A 17 -0.404 -10.315 -27.300 +ATOM 293 CE2 TYR A 17 -1.279 -12.151 -26.009 +ATOM 294 CZ TYR A 17 -0.630 -10.908 -26.079 +ATOM 295 OH TYR A 17 -0.185 -10.232 -24.952 +ATOM 296 HE1 TYR A 17 0.061 -9.424 -27.352 +ATOM 297 HE2 TYR A 17 -1.442 -12.586 -25.134 +ATOM 298 H TYR A 17 -4.313 -11.402 -28.964 +ATOM 299 HD2 TYR A 17 -2.158 -13.660 -27.153 +ATOM 300 HD1 TYR A 17 -0.638 -10.499 -29.352 +ATOM 301 HH TYR A 17 -0.214 -9.252 -25.132 +ATOM 302 N SER A 18 -4.430 -13.345 -31.402 +ATOM 304 HB2 SER A 18 -6.375 -15.688 -32.696 +ATOM 305 HB3 SER A 18 -5.276 -15.814 -31.495 +ATOM 306 HA SER A 18 -4.602 -14.218 -33.209 +ATOM 308 CA SER A 18 -5.221 -13.975 -32.461 +ATOM 309 C SER A 18 -6.244 -12.976 -33.003 +ATOM 310 O SER A 18 -6.532 -11.965 -32.360 +ATOM 311 CB SER A 18 -5.945 -15.217 -31.930 +ATOM 312 OG SER A 18 -6.940 -14.871 -30.983 +ATOM 313 H SER A 18 -4.461 -13.629 -30.416 +ATOM 314 HG SER A 18 -6.504 -14.580 -30.132 +ATOM 315 N ASP A 19 -6.783 -13.245 -34.189 +ATOM 316 HB2 ASP A 19 -8.348 -13.737 -36.187 +ATOM 317 HB3 ASP A 19 -8.927 -12.239 -36.479 +ATOM 318 HA ASP A 19 -7.406 -11.420 -34.725 +ATOM 320 CA ASP A 19 -7.779 -12.351 -34.767 +ATOM 321 C ASP A 19 -9.050 -12.361 -33.923 +ATOM 322 O ASP A 19 -9.742 -11.351 -33.807 +ATOM 323 CB ASP A 19 -8.133 -12.766 -36.195 +ATOM 324 CG ASP A 19 -7.008 -12.522 -37.170 +ATOM 325 OD1 ASP A 19 -6.528 -11.373 -37.251 +ATOM 326 OD2 ASP A 19 -6.605 -13.482 -37.859 +ATOM 327 H ASP A 19 -6.447 -14.106 -34.643 +ATOM 328 N ALA A 20 -9.358 -13.514 -33.343 +ATOM 329 HB2 ALA A 20 -11.504 -15.491 -32.483 +ATOM 330 HB3 ALA A 20 -10.814 -15.105 -31.055 +ATOM 331 HB1 ALA A 20 -9.887 -15.607 -32.300 +ATOM 332 HA ALA A 20 -11.350 -13.379 -33.049 +ATOM 334 CA ALA A 20 -10.545 -13.643 -32.514 +ATOM 335 C ALA A 20 -10.435 -12.705 -31.311 +ATOM 336 O ALA A 20 -11.396 -12.024 -30.949 +ATOM 337 CB ALA A 20 -10.701 -15.086 -32.048 +ATOM 338 H ALA A 20 -8.697 -14.289 -33.528 +ATOM 339 N GLN A 21 -9.256 -12.669 -30.700 +ATOM 342 HB2 GLN A 21 -6.959 -11.907 -29.618 +ATOM 343 HB3 GLN A 21 -7.528 -11.487 -28.146 +ATOM 345 HG3 GLN A 21 -7.673 -14.143 -29.221 +ATOM 346 HA GLN A 21 -9.765 -11.986 -28.880 +ATOM 347 HG2 GLN A 21 -8.145 -13.703 -27.721 +ATOM 348 CA GLN A 21 -9.034 -11.809 -29.543 +ATOM 349 C GLN A 21 -9.125 -10.350 -29.961 +ATOM 350 O GLN A 21 -9.670 -9.514 -29.234 +ATOM 351 CB GLN A 21 -7.663 -12.095 -28.931 +ATOM 352 CG GLN A 21 -7.491 -13.527 -28.456 +ATOM 353 CD GLN A 21 -6.095 -13.801 -27.935 +ATOM 354 H GLN A 21 -8.531 -13.286 -31.105 +ATOM 355 HE22 GLN A 21 -6.821 -15.261 -26.740 +ATOM 356 OE1 GLN A 21 -5.132 -13.154 -28.348 +ATOM 357 NE2 GLN A 21 -5.976 -14.773 -27.035 +ATOM 358 HE21 GLN A 21 -5.066 -15.022 -26.651 +ATOM 359 N ARG A 22 -8.599 -10.050 -31.143 +ATOM 360 HB2 ARG A 22 -8.233 -9.209 -33.620 +ATOM 361 HB3 ARG A 22 -7.884 -7.650 -33.284 +ATOM 364 HD2 ARG A 22 -6.071 -9.439 -34.796 +ATOM 365 HD3 ARG A 22 -5.723 -7.879 -34.459 +ATOM 369 HG2 ARG A 22 -5.913 -8.331 -32.168 +ATOM 371 HA ARG A 22 -8.234 -8.073 -30.971 +ATOM 372 HG3 ARG A 22 -6.262 -9.890 -32.505 +ATOM 373 CA ARG A 22 -8.629 -8.689 -31.654 +ATOM 374 C ARG A 22 -10.078 -8.277 -31.901 +ATOM 375 O ARG A 22 -10.452 -7.125 -31.696 +ATOM 376 CB ARG A 22 -7.821 -8.592 -32.943 +ATOM 377 CG ARG A 22 -6.343 -8.946 -32.832 +ATOM 378 CD ARG A 22 -5.639 -8.824 -34.135 +ATOM 379 NE ARG A 22 -4.228 -9.161 -34.031 +ATOM 380 CZ ARG A 22 -3.389 -9.127 -35.061 +ATOM 381 NH1 ARG A 22 -3.827 -8.967 -36.305 +ATOM 382 NH2 ARG A 22 -2.088 -9.307 -34.849 +ATOM 383 HE ARG A 22 -3.869 -9.435 -33.137 +ATOM 384 HH22 ARG A 22 -1.451 -9.302 -35.618 +ATOM 385 HH21 ARG A 22 -1.748 -9.448 -33.919 +ATOM 386 H ARG A 22 -8.179 -10.848 -31.652 +ATOM 387 HH12 ARG A 22 -3.178 -8.963 -37.067 +ATOM 388 HH11 ARG A 22 -4.804 -8.850 -36.481 +ATOM 389 N GLU A 23 -10.896 -9.228 -32.333 +ATOM 390 HB2 GLU A 23 -12.701 -10.934 -32.893 +ATOM 391 HB3 GLU A 23 -13.896 -9.946 -33.405 +ATOM 393 HG3 GLU A 23 -11.433 -10.266 -34.757 +ATOM 394 HA GLU A 23 -12.379 -8.139 -33.194 +ATOM 395 HG2 GLU A 23 -12.734 -9.439 -35.293 +ATOM 396 CA GLU A 23 -12.299 -8.944 -32.592 +ATOM 397 C GLU A 23 -13.063 -8.678 -31.293 +ATOM 398 O GLU A 23 -13.849 -7.737 -31.220 +ATOM 399 CB GLU A 23 -12.931 -10.105 -33.361 +ATOM 400 CG GLU A 23 -12.415 -10.220 -34.787 +ATOM 401 CD GLU A 23 -12.911 -11.462 -35.496 +ATOM 402 OE1 GLU A 23 -14.138 -11.689 -35.513 +ATOM 403 OE2 GLU A 23 -12.071 -12.209 -36.042 +ATOM 404 H GLU A 23 -10.462 -10.157 -32.465 +ATOM 405 N ARG A 24 -12.824 -9.500 -30.273 +ATOM 406 HB2 ARG A 24 -12.028 -10.301 -27.875 +ATOM 407 HB3 ARG A 24 -13.481 -10.269 -27.132 +ATOM 410 HD2 ARG A 24 -11.607 -12.550 -27.516 +ATOM 411 HD3 ARG A 24 -12.989 -12.811 -26.685 +ATOM 415 HG2 ARG A 24 -14.256 -12.009 -28.415 +ATOM 417 HA ARG A 24 -14.479 -9.414 -29.107 +ATOM 418 HG3 ARG A 24 -12.953 -11.936 -29.396 +ATOM 419 CA ARG A 24 -13.486 -9.334 -28.976 +ATOM 420 C ARG A 24 -13.181 -7.957 -28.386 +ATOM 421 O ARG A 24 -14.083 -7.245 -27.935 +ATOM 422 CB ARG A 24 -13.011 -10.409 -28.000 +ATOM 423 CG ARG A 24 -13.279 -11.822 -28.461 +ATOM 424 CD ARG A 24 -12.562 -12.821 -27.584 +ATOM 425 NE ARG A 24 -12.641 -14.167 -28.139 +ATOM 426 CZ ARG A 24 -11.875 -15.178 -27.748 +ATOM 427 NH1 ARG A 24 -10.967 -14.993 -26.795 +ATOM 428 NH2 ARG A 24 -12.014 -16.371 -28.310 +ATOM 429 HE ARG A 24 -13.318 -14.340 -28.863 +ATOM 430 HH22 ARG A 24 -11.429 -17.131 -28.034 +ATOM 431 HH21 ARG A 24 -12.712 -16.513 -29.017 +ATOM 432 H ARG A 24 -12.141 -10.255 -30.471 +ATOM 433 HH12 ARG A 24 -10.377 -15.765 -26.519 +ATOM 434 HH11 ARG A 24 -10.868 -14.107 -26.356 +ATOM 435 N ALA A 25 -11.901 -7.595 -28.382 +ATOM 436 HB2 ALA A 25 -9.532 -7.050 -27.898 +ATOM 437 HB3 ALA A 25 -9.625 -5.538 -27.291 +ATOM 438 HB1 ALA A 25 -9.753 -5.781 -28.899 +ATOM 439 HA ALA A 25 -11.729 -6.250 -26.888 +ATOM 441 CA ALA A 25 -11.476 -6.306 -27.855 +ATOM 442 C ALA A 25 -12.189 -5.192 -28.611 +ATOM 443 O ALA A 25 -12.627 -4.203 -28.018 +ATOM 444 CB ALA A 25 -9.967 -6.156 -27.998 +ATOM 445 H ALA A 25 -11.248 -8.297 -28.779 +ATOM 446 N ALA A 26 -12.309 -5.361 -29.924 +ATOM 447 HB2 ALA A 26 -12.217 -4.178 -32.688 +ATOM 448 HB3 ALA A 26 -13.776 -4.658 -32.657 +ATOM 449 HB1 ALA A 26 -12.589 -5.717 -32.294 +ATOM 450 HA ALA A 26 -12.517 -3.478 -30.634 +ATOM 452 CA ALA A 26 -12.975 -4.365 -30.757 +ATOM 453 C ALA A 26 -14.442 -4.213 -30.347 +ATOM 454 O ALA A 26 -14.958 -3.100 -30.247 +ATOM 455 CB ALA A 26 -12.881 -4.764 -32.226 +ATOM 456 H ALA A 26 -11.900 -6.237 -30.293 +ATOM 457 N LYS A 27 -15.111 -5.338 -30.114 +ATOM 458 HB2 LYS A 27 -16.566 -7.277 -29.071 +ATOM 459 HB3 LYS A 27 -18.043 -6.675 -29.421 +ATOM 461 HD2 LYS A 27 -17.115 -9.358 -30.339 +ATOM 462 HD3 LYS A 27 -18.592 -8.755 -30.691 +ATOM 463 HG3 LYS A 27 -16.103 -7.488 -31.385 +ATOM 464 HG2 LYS A 27 -17.579 -6.885 -31.735 +ATOM 465 HE3 LYS A 27 -16.670 -9.612 -32.647 +ATOM 466 HE2 LYS A 27 -18.146 -9.009 -32.998 +ATOM 467 HA LYS A 27 -17.029 -4.752 -30.373 +ATOM 468 CA LYS A 27 -16.513 -5.311 -29.717 +ATOM 469 C LYS A 27 -16.656 -4.692 -28.329 +ATOM 470 O LYS A 27 -17.452 -3.772 -28.128 +ATOM 471 CB LYS A 27 -17.087 -6.722 -29.724 +ATOM 472 CG LYS A 27 -17.054 -7.426 -31.075 +ATOM 473 CD LYS A 27 -17.642 -8.821 -31.002 +ATOM 474 CE LYS A 27 -17.618 -9.536 -32.331 +ATOM 475 NZ LYS A 27 -18.202 -10.895 -32.211 +ATOM 476 HZ1 LYS A 27 -18.655 -10.986 -31.323 +ATOM 477 HZ3 LYS A 27 -18.869 -11.037 -32.942 +ATOM 478 HZ2 LYS A 27 -17.475 -11.579 -32.285 +ATOM 479 H LYS A 27 -14.564 -6.208 -30.236 +ATOM 480 N ALA A 28 -15.870 -5.193 -27.381 +ATOM 481 HB2 ALA A 28 -14.626 -4.767 -24.362 +ATOM 482 HB3 ALA A 28 -13.913 -5.248 -25.749 +ATOM 483 HB1 ALA A 28 -14.954 -6.241 -24.980 +ATOM 484 HA ALA A 28 -16.769 -5.003 -25.577 +ATOM 486 CA ALA A 28 -15.907 -4.697 -26.005 +ATOM 487 C ALA A 28 -15.850 -3.181 -25.958 +ATOM 488 O ALA A 28 -16.664 -2.539 -25.288 +ATOM 489 CB ALA A 28 -14.749 -5.290 -25.204 +ATOM 490 H ALA A 28 -15.237 -5.955 -27.696 +ATOM 491 N LYS A 29 -14.887 -2.609 -26.673 +ATOM 492 HB2 LYS A 29 -13.793 -1.121 -28.564 +ATOM 493 HB3 LYS A 29 -13.482 0.201 -27.659 +ATOM 495 HD2 LYS A 29 -10.489 -1.995 -28.174 +ATOM 496 HD3 LYS A 29 -11.605 -1.404 -29.209 +ATOM 497 HG3 LYS A 29 -12.369 -2.361 -27.010 +ATOM 498 HG2 LYS A 29 -11.906 -0.914 -26.413 +ATOM 499 HE3 LYS A 29 -9.796 0.093 -29.045 +ATOM 500 HE2 LYS A 29 -9.994 0.175 -27.427 +ATOM 501 HA LYS A 29 -14.513 -0.828 -25.793 +ATOM 502 CA LYS A 29 -14.727 -1.161 -26.715 +ATOM 503 C LYS A 29 -16.025 -0.507 -27.182 +ATOM 504 O LYS A 29 -16.513 0.440 -26.565 +ATOM 505 CB LYS A 29 -13.572 -0.790 -27.653 +ATOM 506 CG LYS A 29 -12.234 -1.391 -27.235 +ATOM 507 CD LYS A 29 -11.171 -1.282 -28.320 +ATOM 508 CE LYS A 29 -10.473 0.067 -28.303 +ATOM 509 NZ LYS A 29 -11.431 1.191 -28.477 +ATOM 510 HZ1 LYS A 29 -10.993 2.046 -28.200 +ATOM 511 HZ3 LYS A 29 -11.703 1.250 -29.437 +ATOM 512 HZ2 LYS A 29 -12.239 1.030 -27.910 +ATOM 513 H LYS A 29 -14.273 -3.269 -27.187 +ATOM 514 N GLU A 30 -16.583 -1.023 -28.273 +ATOM 515 HB2 GLU A 30 -18.349 -2.229 -29.808 +ATOM 516 HB3 GLU A 30 -19.098 -0.900 -30.389 +ATOM 518 HG3 GLU A 30 -16.394 -1.626 -30.951 +ATOM 519 HA GLU A 30 -17.710 0.462 -29.075 +ATOM 520 HG2 GLU A 30 -17.144 -0.298 -31.532 +ATOM 521 CA GLU A 30 -17.829 -0.498 -28.813 +ATOM 522 C GLU A 30 -18.934 -0.604 -27.762 +ATOM 523 O GLU A 30 -19.668 0.353 -27.524 +ATOM 524 CB GLU A 30 -18.221 -1.269 -30.072 +ATOM 525 CG GLU A 30 -17.271 -1.253 -31.260 +ATOM 526 CD GLU A 30 -17.694 -2.021 -32.470 +ATOM 527 OE1 GLU A 30 -18.745 -2.646 -32.546 +ATOM 528 OE2 GLU A 30 -16.853 -1.966 -33.389 +ATOM 529 H GLU A 30 -16.063 -1.816 -28.696 +ATOM 530 N LEU A 31 -19.045 -1.771 -27.133 +ATOM 531 HB2 LEU A 31 -19.086 -3.696 -25.467 +ATOM 532 HB3 LEU A 31 -20.569 -3.509 -24.808 +ATOM 533 HG LEU A 31 -20.144 -4.338 -27.513 +ATOM 534 HA LEU A 31 -20.967 -1.813 -26.509 +ATOM 535 HD11 LEU A 31 -19.390 -6.039 -26.026 +ATOM 536 HD12 LEU A 31 -20.746 -6.530 -26.790 +ATOM 537 HD13 LEU A 31 -20.825 -5.996 -25.249 +ATOM 539 HD21 LEU A 31 -22.569 -4.283 -25.962 +ATOM 540 HD23 LEU A 31 -22.465 -4.852 -27.488 +ATOM 541 HD22 LEU A 31 -22.222 -3.266 -27.191 +ATOM 542 CA LEU A 31 -20.056 -1.989 -26.107 +ATOM 543 C LEU A 31 -19.872 -1.052 -24.914 +ATOM 544 O LEU A 31 -20.811 -0.362 -24.513 +ATOM 545 CB LEU A 31 -20.030 -3.445 -25.635 +ATOM 546 CG LEU A 31 -20.601 -4.458 -26.635 +ATOM 547 CD1 LEU A 31 -20.371 -5.877 -26.132 +ATOM 548 CD2 LEU A 31 -22.097 -4.191 -26.837 +ATOM 549 H LEU A 31 -18.364 -2.494 -27.431 +ATOM 550 N LEU A 32 -18.665 -1.025 -24.353 +ATOM 551 HB2 LEU A 32 -16.346 -0.200 -23.598 +ATOM 552 HB3 LEU A 32 -16.711 0.381 -22.116 +ATOM 553 HG LEU A 32 -16.828 -2.402 -22.776 +ATOM 554 HA LEU A 32 -18.978 -0.421 -22.452 +ATOM 555 HD11 LEU A 32 -14.574 -1.646 -22.872 +ATOM 556 HD12 LEU A 32 -14.777 -2.621 -21.578 +ATOM 557 HD13 LEU A 32 -14.727 -1.001 -21.379 +ATOM 559 HD21 LEU A 32 -16.993 -1.128 -20.207 +ATOM 560 HD23 LEU A 32 -17.002 -2.743 -20.440 +ATOM 561 HD22 LEU A 32 -18.244 -1.834 -20.982 +ATOM 562 CA LEU A 32 -18.378 -0.160 -23.214 +ATOM 563 C LEU A 32 -18.656 1.301 -23.566 +ATOM 564 O LEU A 32 -19.082 2.091 -22.716 +ATOM 565 CB LEU A 32 -16.913 -0.323 -22.789 +ATOM 566 CG LEU A 32 -16.536 -1.672 -22.168 +ATOM 567 CD1 LEU A 32 -15.022 -1.741 -21.983 +ATOM 568 CD2 LEU A 32 -17.257 -1.861 -20.832 +ATOM 569 H LEU A 32 -17.967 -1.656 -24.786 +ATOM 570 N ALA A 33 -18.430 1.650 -24.830 +ATOM 571 HB2 ALA A 33 -18.910 3.490 -27.314 +ATOM 572 HB3 ALA A 33 -17.893 2.233 -27.088 +ATOM 573 HB1 ALA A 33 -17.385 3.757 -26.798 +ATOM 574 HA ALA A 33 -18.056 3.640 -24.751 +ATOM 576 CA ALA A 33 -18.634 3.015 -25.305 +ATOM 577 C ALA A 33 -20.084 3.475 -25.194 +ATOM 578 O ALA A 33 -20.367 4.670 -25.269 +ATOM 579 CB ALA A 33 -18.165 3.134 -26.751 +ATOM 580 H ALA A 33 -18.100 0.876 -25.442 +ATOM 581 N LYS A 34 -20.999 2.531 -25.018 +ATOM 582 HB2 LYS A 34 -23.089 0.968 -25.381 +ATOM 583 HB3 LYS A 34 -24.212 2.129 -25.622 +ATOM 585 HD2 LYS A 34 -23.637 -0.025 -27.607 +ATOM 586 HD3 LYS A 34 -24.759 1.137 -27.849 +ATOM 587 HG3 LYS A 34 -21.969 1.639 -27.358 +ATOM 588 HG2 LYS A 34 -23.091 2.801 -27.599 +ATOM 589 HE3 LYS A 34 -22.545 0.614 -29.604 +ATOM 590 HE2 LYS A 34 -23.667 1.775 -29.846 +ATOM 591 HA LYS A 34 -22.559 3.792 -25.296 +ATOM 592 CA LYS A 34 -22.413 2.869 -24.910 +ATOM 593 C LYS A 34 -22.891 2.869 -23.459 +ATOM 594 O LYS A 34 -24.024 3.250 -23.169 +ATOM 595 CB LYS A 34 -23.243 1.893 -25.738 +ATOM 596 CG LYS A 34 -22.933 1.882 -27.229 +ATOM 597 CD LYS A 34 -23.797 0.891 -27.981 +ATOM 598 CE LYS A 34 -23.504 0.865 -29.462 +ATOM 599 NZ LYS A 34 -24.373 -0.119 -30.155 +ATOM 600 HZ1 LYS A 34 -24.904 0.346 -30.864 +ATOM 601 HZ3 LYS A 34 -23.805 -0.827 -30.575 +ATOM 602 HZ2 LYS A 34 -24.994 -0.539 -29.494 +ATOM 603 H LYS A 34 -20.633 1.566 -24.966 +ATOM 604 N ASN A 35 -22.023 2.445 -22.549 +ATOM 607 HB2 ASN A 35 -21.342 0.612 -20.985 +ATOM 608 HB3 ASN A 35 -20.607 1.854 -20.220 +ATOM 610 HA ASN A 35 -23.350 2.138 -21.084 +ATOM 611 CA ASN A 35 -22.382 2.397 -21.138 +ATOM 612 C ASN A 35 -22.257 3.785 -20.514 +ATOM 613 O ASN A 35 -21.163 4.348 -20.434 +ATOM 614 CB ASN A 35 -21.479 1.407 -20.400 +ATOM 615 CG ASN A 35 -22.073 0.951 -19.090 +ATOM 616 H ASN A 35 -21.100 2.161 -22.918 +ATOM 617 OD1 ASN A 35 -22.540 1.768 -18.296 +ATOM 618 ND2 ASN A 35 -22.055 -0.355 -18.849 +ATOM 619 HD22 ASN A 35 -22.438 -0.719 -18.001 +ATOM 620 HD21 ASN A 35 -21.653 -0.981 -19.522 +ATOM 621 N PRO A 36 -23.385 4.357 -20.061 +ATOM 622 HB2 PRO A 36 -25.118 6.631 -18.662 +ATOM 623 HB3 PRO A 36 -25.217 6.371 -20.271 +ATOM 624 HG3 PRO A 36 -26.475 4.653 -19.361 +ATOM 625 HD2 PRO A 36 -24.731 2.830 -19.814 +ATOM 626 HD3 PRO A 36 -25.115 3.842 -21.036 +ATOM 627 HA PRO A 36 -23.001 6.379 -20.073 +ATOM 628 HG2 PRO A 36 -25.350 4.369 -18.212 +ATOM 629 CA PRO A 36 -23.417 5.684 -19.442 +ATOM 630 C PRO A 36 -22.775 5.780 -18.058 +ATOM 631 O PRO A 36 -22.673 6.872 -17.505 +ATOM 632 CB PRO A 36 -24.908 6.001 -19.402 +ATOM 633 CG PRO A 36 -25.508 4.655 -19.147 +ATOM 634 CD PRO A 36 -24.741 3.777 -20.116 +ATOM 635 N SER A 37 -22.347 4.651 -17.498 +ATOM 637 HB2 SER A 37 -21.813 3.461 -14.466 +ATOM 638 HB3 SER A 37 -23.051 3.198 -15.498 +ATOM 639 HA SER A 37 -22.059 5.450 -15.666 +ATOM 641 CA SER A 37 -21.722 4.645 -16.170 +ATOM 642 C SER A 37 -20.201 4.751 -16.262 +ATOM 643 O SER A 37 -19.512 4.886 -15.248 +ATOM 644 CB SER A 37 -22.072 3.359 -15.421 +ATOM 645 OG SER A 37 -21.378 2.247 -15.970 +ATOM 646 H SER A 37 -22.489 3.797 -18.065 +ATOM 647 HG SER A 37 -21.865 1.918 -16.777 +ATOM 648 N ILE A 38 -19.691 4.691 -17.487 +ATOM 649 HD11 ILE A 38 -18.587 1.666 -20.501 +ATOM 650 HG23 ILE A 38 -15.895 3.591 -18.353 +ATOM 651 HD12 ILE A 38 -18.378 0.481 -19.398 +ATOM 653 HD13 ILE A 38 -17.098 1.357 -19.908 +ATOM 654 HG13 ILE A 38 -19.289 2.390 -18.357 +ATOM 655 HG12 ILE A 38 -17.811 2.081 -17.761 +ATOM 656 HB ILE A 38 -18.383 4.107 -19.707 +ATOM 657 HG21 ILE A 38 -16.145 4.840 -19.379 +ATOM 658 HG22 ILE A 38 -16.161 3.305 -19.941 +ATOM 659 HA ILE A 38 -17.806 4.485 -16.874 +ATOM 660 CA ILE A 38 -18.258 4.748 -17.742 +ATOM 661 C ILE A 38 -17.767 6.146 -18.082 +ATOM 662 O ILE A 38 -18.351 6.834 -18.918 +ATOM 663 CB ILE A 38 -17.883 3.814 -18.902 +ATOM 664 CG1 ILE A 38 -18.311 2.385 -18.572 +ATOM 665 CG2 ILE A 38 -16.384 3.895 -19.168 +ATOM 666 CD ILE A 38 -18.072 1.382 -19.696 +ATOM 667 H ILE A 38 -20.402 4.600 -18.247 +ATOM 668 N ALA A 39 -16.685 6.562 -17.432 +ATOM 669 HB2 ALA A 39 -16.310 8.201 -15.640 +ATOM 670 HB3 ALA A 39 -15.819 9.528 -16.453 +ATOM 671 HB1 ALA A 39 -14.767 8.316 -16.157 +ATOM 672 HA ALA A 39 -16.780 8.439 -18.168 +ATOM 674 CA ALA A 39 -16.108 7.876 -17.685 +ATOM 675 C ALA A 39 -14.878 7.718 -18.569 +ATOM 676 O ALA A 39 -14.474 8.652 -19.270 +ATOM 677 CB ALA A 39 -15.718 8.536 -16.373 +ATOM 678 H ALA A 39 -16.298 5.887 -16.748 +ATOM 679 N HIE A 40 -14.290 6.527 -18.540 +ATOM 682 HB2 HIE A 40 -12.092 8.034 -18.821 +ATOM 683 HB3 HIE A 40 -11.858 6.844 -17.728 +ATOM 684 HA HIE A 40 -13.235 6.600 -20.263 +ATOM 686 CA HIE A 40 -13.086 6.262 -19.316 +ATOM 687 C HIE A 40 -12.733 4.781 -19.394 +ATOM 688 O HIE A 40 -12.989 4.014 -18.467 +ATOM 689 CB HIE A 40 -11.913 7.049 -18.712 +ATOM 690 CG HIE A 40 -10.584 6.740 -19.332 +ATOM 691 H HIE A 40 -14.750 5.825 -17.935 +ATOM 692 CD2 HIE A 40 -9.926 7.318 -20.365 +ATOM 693 HE2 HIE A 40 -8.041 6.843 -21.208 +ATOM 694 HE1 HIE A 40 -7.922 5.036 -19.507 +ATOM 695 CE1 HIE A 40 -8.675 5.679 -19.618 +ATOM 696 ND1 HIE A 40 -9.775 5.716 -18.888 +ATOM 697 NE2 HIE A 40 -8.741 6.641 -20.521 +ATOM 698 HD2 HIE A 40 -10.241 8.090 -20.910 +ATOM 699 N VAL A 41 -12.147 4.395 -20.522 +ATOM 700 HG22 VAL A 41 -14.253 2.968 -20.789 +ATOM 701 HG23 VAL A 41 -14.143 1.341 -20.904 +ATOM 703 HG13 VAL A 41 -11.368 1.029 -22.932 +ATOM 704 HG12 VAL A 41 -12.750 0.333 -22.414 +ATOM 705 HB VAL A 41 -12.505 2.878 -22.679 +ATOM 706 HG21 VAL A 41 -14.632 2.221 -22.192 +ATOM 707 HG11 VAL A 41 -11.529 0.605 -21.364 +ATOM 708 HA VAL A 41 -11.771 2.530 -19.891 +ATOM 709 CA VAL A 41 -11.731 3.024 -20.756 +ATOM 710 C VAL A 41 -10.285 3.040 -21.224 +ATOM 711 O VAL A 41 -9.918 3.822 -22.104 +ATOM 712 CB VAL A 41 -12.585 2.335 -21.855 +ATOM 713 CG1 VAL A 41 -12.007 0.954 -22.169 +ATOM 714 CG2 VAL A 41 -14.029 2.205 -21.395 +ATOM 715 H VAL A 41 -12.013 5.161 -21.221 +ATOM 716 N PHE A 42 -9.465 2.186 -20.623 +ATOM 717 HB2 PHE A 42 -7.321 3.227 -19.462 +ATOM 718 HB3 PHE A 42 -7.315 1.623 -19.157 +ATOM 724 HA PHE A 42 -7.926 2.762 -21.752 +ATOM 726 CA PHE A 42 -8.069 2.098 -21.012 +ATOM 727 C PHE A 42 -7.772 0.726 -21.589 +ATOM 728 O PHE A 42 -7.974 -0.292 -20.925 +ATOM 729 CB PHE A 42 -7.137 2.328 -19.823 +ATOM 730 CG PHE A 42 -5.679 2.263 -20.190 +ATOM 731 CD1 PHE A 42 -5.057 3.340 -20.815 +ATOM 732 CD2 PHE A 42 -4.938 1.110 -19.955 +ATOM 733 CE1 PHE A 42 -3.721 3.269 -21.201 +ATOM 734 CE2 PHE A 42 -3.600 1.029 -20.338 +ATOM 735 CZ PHE A 42 -2.994 2.110 -20.961 +ATOM 736 HZ PHE A 42 -2.035 2.060 -21.238 +ATOM 737 HE1 PHE A 42 -3.292 4.058 -21.652 +ATOM 738 HE2 PHE A 42 -3.081 0.180 -20.160 +ATOM 739 H PHE A 42 -9.896 1.611 -19.880 +ATOM 740 HD2 PHE A 42 -5.369 0.328 -19.505 +ATOM 741 HD1 PHE A 42 -5.570 4.176 -20.990 +ATOM 742 N PHE A 43 -7.299 0.703 -22.829 +ATOM 743 HB2 PHE A 43 -8.670 -0.638 -24.591 +ATOM 744 HB3 PHE A 43 -7.394 -0.052 -25.425 +ATOM 750 HA PHE A 43 -7.050 -1.266 -22.813 +ATOM 752 CA PHE A 43 -6.939 -0.550 -23.479 +ATOM 753 C PHE A 43 -5.447 -0.424 -23.748 +ATOM 754 O PHE A 43 -5.017 0.405 -24.553 +ATOM 755 CB PHE A 43 -7.708 -0.738 -24.788 +ATOM 756 CG PHE A 43 -7.499 -2.088 -25.417 +ATOM 757 CD1 PHE A 43 -7.799 -3.249 -24.709 +ATOM 758 CD2 PHE A 43 -6.987 -2.201 -26.708 +ATOM 759 CE1 PHE A 43 -7.592 -4.508 -25.272 +ATOM 760 CE2 PHE A 43 -6.777 -3.453 -27.283 +ATOM 761 CZ PHE A 43 -7.079 -4.612 -26.563 +ATOM 762 HZ PHE A 43 -6.929 -5.508 -26.969 +ATOM 763 HE1 PHE A 43 -7.813 -5.331 -24.743 +ATOM 764 HE2 PHE A 43 -6.405 -3.519 -28.220 +ATOM 765 H PHE A 43 -7.211 1.631 -23.282 +ATOM 766 HD2 PHE A 43 -6.769 -1.377 -27.227 +ATOM 767 HD1 PHE A 43 -8.169 -3.185 -23.786 +ATOM 768 N PRO A 44 -4.637 -1.242 -23.064 +ATOM 769 HB2 PRO A 44 -1.971 -2.905 -22.701 +ATOM 770 HB3 PRO A 44 -2.556 -2.140 -21.382 +ATOM 771 HG3 PRO A 44 -3.952 -3.957 -21.569 +ATOM 772 HD2 PRO A 44 -5.952 -2.722 -22.546 +ATOM 773 HD3 PRO A 44 -5.208 -2.035 -21.265 +ATOM 774 HA PRO A 44 -2.776 -0.449 -22.653 +ATOM 775 HG2 PRO A 44 -4.021 -3.821 -23.195 +ATOM 776 CA PRO A 44 -3.176 -1.251 -23.184 +ATOM 777 C PRO A 44 -2.559 -1.300 -24.584 +ATOM 778 O PRO A 44 -1.437 -0.829 -24.778 +ATOM 779 CB PRO A 44 -2.764 -2.438 -22.312 +ATOM 780 CG PRO A 44 -3.970 -3.323 -22.335 +ATOM 781 CD PRO A 44 -5.096 -2.346 -22.205 +ATOM 782 N PHE A 45 -3.279 -1.840 -25.562 +ATOM 783 HB2 PHE A 45 -4.127 -3.263 -27.596 +ATOM 784 HB3 PHE A 45 -2.761 -3.242 -28.490 +ATOM 790 HA PHE A 45 -1.704 -1.962 -26.804 +ATOM 792 CA PHE A 45 -2.723 -1.923 -26.910 +ATOM 793 C PHE A 45 -3.020 -0.745 -27.830 +ATOM 794 O PHE A 45 -2.580 -0.735 -28.979 +ATOM 795 CB PHE A 45 -3.141 -3.233 -27.579 +ATOM 796 CG PHE A 45 -2.650 -4.454 -26.857 +ATOM 797 CD1 PHE A 45 -3.471 -5.123 -25.956 +ATOM 798 CD2 PHE A 45 -1.351 -4.910 -27.044 +ATOM 799 CE1 PHE A 45 -3.006 -6.227 -25.250 +ATOM 800 CE2 PHE A 45 -0.875 -6.016 -26.342 +ATOM 801 CZ PHE A 45 -1.707 -6.675 -25.442 +ATOM 802 HZ PHE A 45 -1.372 -7.468 -24.936 +ATOM 803 HE1 PHE A 45 -3.617 -6.694 -24.601 +ATOM 804 HE2 PHE A 45 0.073 -6.332 -26.490 +ATOM 805 H PHE A 45 -4.211 -2.175 -25.299 +ATOM 806 HD2 PHE A 45 -0.749 -4.441 -27.690 +ATOM 807 HD1 PHE A 45 -4.406 -4.811 -25.812 +ATOM 808 N ASP A 46 -3.752 0.251 -27.341 +ATOM 809 HB2 ASP A 46 -4.990 2.388 -26.612 +ATOM 810 HB3 ASP A 46 -5.167 3.147 -28.046 +ATOM 811 HA ASP A 46 -4.245 1.091 -29.090 +ATOM 813 CA ASP A 46 -4.034 1.422 -28.170 +ATOM 814 C ASP A 46 -2.775 2.275 -28.278 +ATOM 815 O ASP A 46 -2.547 2.936 -29.292 +ATOM 816 CB ASP A 46 -5.168 2.269 -27.582 +ATOM 817 CG ASP A 46 -6.533 1.626 -27.753 +ATOM 818 OD1 ASP A 46 -6.648 0.662 -28.544 +ATOM 819 OD2 ASP A 46 -7.493 2.096 -27.104 +ATOM 820 H ASP A 46 -4.085 0.131 -26.379 +ATOM 821 N GLY A 48 1.021 2.657 -28.120 +ATOM 822 HA3 GLY A 48 2.549 1.361 -27.786 +ATOM 823 HA2 GLY A 48 1.804 1.861 -26.423 +ATOM 825 CA GLY A 48 2.143 2.176 -27.330 +ATOM 826 C GLY A 48 3.223 3.220 -27.122 +ATOM 827 O GLY A 48 3.072 4.375 -27.515 +ATOM 828 H GLY A 48 0.980 3.604 -28.489 +ATOM 829 N PHE A 49 4.317 2.810 -26.488 +ATOM 830 HB2 PHE A 49 5.350 3.760 -24.170 +ATOM 831 HB3 PHE A 49 6.136 2.444 -24.735 +ATOM 837 HA PHE A 49 5.133 4.627 -26.374 +ATOM 839 CA PHE A 49 5.449 3.690 -26.229 +ATOM 840 C PHE A 49 6.534 3.426 -27.270 +ATOM 841 O PHE A 49 6.727 2.294 -27.718 +ATOM 842 CB PHE A 49 6.007 3.421 -24.828 +ATOM 843 CG PHE A 49 7.331 4.091 -24.548 +ATOM 844 CD1 PHE A 49 7.385 5.390 -24.054 +ATOM 845 CD2 PHE A 49 8.530 3.398 -24.731 +ATOM 846 CE1 PHE A 49 8.613 5.990 -23.738 +ATOM 847 CE2 PHE A 49 9.760 3.989 -24.419 +ATOM 848 CZ PHE A 49 9.799 5.288 -23.919 +ATOM 849 HZ PHE A 49 10.670 5.714 -23.691 +ATOM 850 HE1 PHE A 49 8.622 6.930 -23.382 +ATOM 851 HE2 PHE A 49 10.613 3.467 -24.561 +ATOM 852 H PHE A 49 4.294 1.808 -26.193 +ATOM 853 HD2 PHE A 49 8.511 2.466 -25.089 +ATOM 854 HD1 PHE A 49 6.547 5.908 -23.918 +ATOM 855 N THR A 50 7.242 4.479 -27.652 +ATOM 857 HG23 THR A 50 9.690 4.300 -30.771 +ATOM 858 HB THR A 50 7.918 6.214 -29.513 +ATOM 860 HG21 THR A 50 9.999 5.868 -30.428 +ATOM 861 HG22 THR A 50 9.034 5.481 -31.690 +ATOM 862 HA THR A 50 8.351 3.391 -28.930 +ATOM 863 CA THR A 50 8.310 4.348 -28.623 +ATOM 864 C THR A 50 9.638 4.705 -27.988 +ATOM 865 O THR A 50 9.829 5.819 -27.502 +ATOM 866 CB THR A 50 8.090 5.264 -29.843 +ATOM 867 OG1 THR A 50 6.935 4.826 -30.569 +ATOM 868 CG2 THR A 50 9.301 5.225 -30.757 +ATOM 869 H THR A 50 6.971 5.375 -27.208 +ATOM 870 HG1 THR A 50 6.104 4.963 -30.020 +ATOM 871 N ASP A 51 10.550 3.741 -27.980 +ATOM 872 HB2 ASP A 51 11.861 2.221 -26.311 +ATOM 873 HB3 ASP A 51 12.585 2.050 -27.764 +ATOM 874 HA ASP A 51 11.800 4.668 -26.746 +ATOM 876 CA ASP A 51 11.874 3.960 -27.426 +ATOM 877 C ASP A 51 12.678 4.537 -28.586 +ATOM 878 O ASP A 51 13.006 3.827 -29.534 +ATOM 879 CB ASP A 51 12.482 2.634 -26.967 +ATOM 880 CG ASP A 51 13.839 2.808 -26.310 +ATOM 881 OD1 ASP A 51 14.491 3.846 -26.547 +ATOM 882 OD2 ASP A 51 14.258 1.900 -25.564 +ATOM 883 H ASP A 51 10.240 2.842 -28.394 +ATOM 884 N PRO A 52 12.996 5.837 -28.528 +ATOM 885 HB2 PRO A 52 14.718 8.327 -29.496 +ATOM 886 HB3 PRO A 52 13.091 8.443 -29.431 +ATOM 887 HG3 PRO A 52 13.723 8.643 -27.218 +ATOM 888 HD2 PRO A 52 13.001 6.284 -26.528 +ATOM 889 HD3 PRO A 52 11.946 7.182 -27.391 +ATOM 890 HA PRO A 52 13.225 6.462 -30.470 +ATOM 891 HG2 PRO A 52 14.817 7.439 -27.363 +ATOM 892 CA PRO A 52 13.761 6.461 -29.609 +ATOM 893 C PRO A 52 15.116 5.797 -29.821 +ATOM 894 O PRO A 52 15.709 5.910 -30.894 +ATOM 895 CB PRO A 52 13.883 7.912 -29.147 +ATOM 896 CG PRO A 52 13.934 7.779 -27.656 +ATOM 897 CD PRO A 52 12.847 6.759 -27.388 +ATOM 898 N ASP A 53 15.593 5.094 -28.798 +ATOM 899 HB2 ASP A 53 17.019 4.181 -26.821 +ATOM 900 HB3 ASP A 53 18.451 4.010 -27.586 +ATOM 901 HA ASP A 53 17.421 4.878 -29.597 +ATOM 903 CA ASP A 53 16.884 4.419 -28.867 +ATOM 904 C ASP A 53 16.773 2.953 -29.251 +ATOM 905 O ASP A 53 17.761 2.223 -29.209 +ATOM 906 CB ASP A 53 17.614 4.541 -27.529 +ATOM 907 CG ASP A 53 17.965 5.974 -27.190 +ATOM 908 OD1 ASP A 53 17.039 6.803 -27.060 +ATOM 909 OD2 ASP A 53 19.169 6.271 -27.055 +ATOM 910 H ASP A 53 14.977 5.068 -27.962 +ATOM 911 N GLU A 54 15.573 2.520 -29.619 +ATOM 912 HB2 GLU A 54 13.933 0.964 -28.561 +ATOM 913 HB3 GLU A 54 13.330 0.910 -30.077 +ATOM 915 HG3 GLU A 54 14.750 -1.220 -28.869 +ATOM 916 HA GLU A 54 16.100 0.561 -29.642 +ATOM 917 HG2 GLU A 54 13.979 -1.262 -30.307 +ATOM 918 CA GLU A 54 15.372 1.133 -30.017 +ATOM 919 C GLU A 54 15.393 1.046 -31.545 +ATOM 920 O GLU A 54 14.421 1.397 -32.210 +ATOM 921 CB GLU A 54 14.040 0.611 -29.470 +ATOM 922 CG GLU A 54 13.976 -0.903 -29.390 +ATOM 923 CD GLU A 54 12.724 -1.416 -28.703 +ATOM 924 OE1 GLU A 54 12.706 -2.601 -28.316 +ATOM 925 OE2 GLU A 54 11.758 -0.642 -28.554 +ATOM 926 H GLU A 54 14.822 3.228 -29.599 +ATOM 927 N LYS A 55 16.512 0.584 -32.094 +ATOM 928 HB2 LYS A 55 18.322 -0.774 -33.453 +ATOM 929 HB3 LYS A 55 18.175 0.003 -34.881 +ATOM 931 HD2 LYS A 55 20.750 -0.190 -33.385 +ATOM 932 HD3 LYS A 55 20.603 0.589 -34.814 +ATOM 933 HG3 LYS A 55 19.098 1.224 -32.445 +ATOM 934 HG2 LYS A 55 18.950 2.002 -33.873 +ATOM 935 HE3 LYS A 55 21.568 1.793 -32.390 +ATOM 936 HE2 LYS A 55 21.421 2.570 -33.818 +ATOM 937 HA LYS A 55 16.468 1.363 -33.963 +ATOM 938 CA LYS A 55 16.664 0.466 -33.541 +ATOM 939 C LYS A 55 15.710 -0.568 -34.129 +ATOM 940 O LYS A 55 15.570 -1.666 -33.594 +ATOM 941 CB LYS A 55 18.108 0.104 -33.886 +ATOM 942 CG LYS A 55 19.151 1.120 -33.440 +ATOM 943 CD LYS A 55 20.555 0.693 -33.818 +ATOM 944 CE LYS A 55 21.605 1.687 -33.385 +ATOM 945 NZ LYS A 55 22.961 1.226 -33.776 +ATOM 946 HZ1 LYS A 55 23.113 0.302 -33.426 +ATOM 947 HZ3 LYS A 55 23.037 1.222 -34.773 +ATOM 948 HZ2 LYS A 55 23.647 1.845 -33.391 +ATOM 949 H LYS A 55 17.254 0.320 -31.417 +ATOM 950 N PRO A 57 13.017 -2.420 -33.722 +ATOM 951 HB2 PRO A 57 10.633 -2.535 -31.616 +ATOM 952 HB3 PRO A 57 12.052 -1.817 -31.244 +ATOM 953 HG3 PRO A 57 10.991 -0.253 -32.577 +ATOM 954 HD2 PRO A 57 12.430 -0.695 -34.662 +ATOM 955 HD3 PRO A 57 13.186 -0.434 -33.238 +ATOM 956 HA PRO A 57 12.833 -3.745 -32.167 +ATOM 957 HG2 PRO A 57 10.501 -1.402 -33.629 +ATOM 958 CA PRO A 57 12.229 -3.226 -32.787 +ATOM 959 C PRO A 57 11.278 -4.162 -33.522 +ATOM 960 O PRO A 57 10.647 -3.771 -34.500 +ATOM 961 CB PRO A 57 11.484 -2.170 -31.979 +ATOM 962 CG PRO A 57 11.221 -1.118 -33.007 +ATOM 963 CD PRO A 57 12.549 -1.023 -33.729 +ATOM 964 N GLU A 58 11.187 -5.400 -33.053 +ATOM 965 HB2 GLU A 58 11.627 -7.960 -33.529 +ATOM 966 HB3 GLU A 58 10.472 -8.184 -34.661 +ATOM 968 HG3 GLU A 58 12.782 -6.538 -34.990 +ATOM 969 HA GLU A 58 9.790 -5.951 -34.416 +ATOM 970 HG2 GLU A 58 11.626 -6.763 -36.121 +ATOM 971 CA GLU A 58 10.306 -6.381 -33.671 +ATOM 972 C GLU A 58 9.345 -6.930 -32.635 +ATOM 973 O GLU A 58 9.759 -7.376 -31.565 +ATOM 974 CB GLU A 58 11.121 -7.524 -34.277 +ATOM 975 CG GLU A 58 12.127 -7.194 -35.369 +ATOM 976 CD GLU A 58 12.904 -8.341 -35.934 +ATOM 977 OE1 GLU A 58 12.769 -9.501 -35.567 +ATOM 978 OE2 GLU A 58 13.713 -7.981 -36.812 +ATOM 979 H GLU A 58 11.783 -5.602 -32.229 +ATOM 980 N ILE A 59 8.057 -6.889 -32.946 +ATOM 981 HD11 ILE A 59 3.824 -6.034 -34.255 +ATOM 982 HG23 ILE A 59 4.673 -7.466 -30.768 +ATOM 983 HD12 ILE A 59 3.751 -4.601 -33.477 +ATOM 985 HD13 ILE A 59 3.224 -5.958 -32.739 +ATOM 986 HG13 ILE A 59 5.960 -5.425 -33.438 +ATOM 987 HG12 ILE A 59 5.369 -5.345 -31.929 +ATOM 988 HB ILE A 59 5.621 -7.742 -33.479 +ATOM 989 HG21 ILE A 59 4.886 -8.901 -31.523 +ATOM 990 HG22 ILE A 59 3.725 -7.871 -32.037 +ATOM 991 HA ILE A 59 7.225 -6.972 -31.155 +ATOM 992 CA ILE A 59 7.066 -7.416 -32.025 +ATOM 993 C ILE A 59 7.405 -8.882 -31.835 +ATOM 994 O ILE A 59 7.584 -9.610 -32.810 +ATOM 995 CB ILE A 59 5.637 -7.292 -32.596 +ATOM 996 CG1 ILE A 59 5.290 -5.816 -32.807 +ATOM 997 CG2 ILE A 59 4.639 -7.942 -31.644 +ATOM 998 CD ILE A 59 3.902 -5.582 -33.368 +ATOM 999 H ILE A 59 7.834 -6.468 -33.859 +ATOM 1000 N GLY A 60 7.504 -9.312 -30.582 +ATOM 1001 HA3 GLY A 60 7.492 -11.281 -31.052 +ATOM 1002 HA2 GLY A 60 7.387 -10.986 -29.451 +ATOM 1004 CA GLY A 60 7.835 -10.696 -30.306 +ATOM 1005 C GLY A 60 9.333 -10.876 -30.175 +ATOM 1006 O GLY A 60 9.804 -11.913 -29.725 +ATOM 1007 H GLY A 60 7.331 -8.600 -29.856 +ATOM 1008 N GLY A 61 10.088 -9.859 -30.566 +ATOM 1009 HA3 GLY A 61 11.954 -9.402 -31.205 +ATOM 1010 HA2 GLY A 61 11.822 -10.905 -30.583 +ATOM 1012 CA GLY A 61 11.532 -9.945 -30.467 +ATOM 1013 C GLY A 61 12.017 -9.433 -29.127 +ATOM 1014 O GLY A 61 11.223 -9.205 -28.210 +ATOM 1015 H GLY A 61 9.578 -9.041 -30.929 +ATOM 1016 N ILE A 62 13.328 -9.266 -29.004 +ATOM 1017 HD11 ILE A 62 15.659 -10.870 -25.684 +ATOM 1018 HG23 ILE A 62 15.617 -8.751 -25.670 +ATOM 1019 HD12 ILE A 62 15.444 -12.220 -26.575 +ATOM 1021 HD13 ILE A 62 14.229 -11.141 -26.422 +ATOM 1022 HG13 ILE A 62 16.705 -10.646 -27.797 +ATOM 1023 HG12 ILE A 62 15.287 -10.919 -28.536 +ATOM 1024 HB ILE A 62 15.830 -8.618 -28.544 +ATOM 1025 HG21 ILE A 62 15.817 -7.365 -26.514 +ATOM 1026 HG22 ILE A 62 17.010 -8.483 -26.483 +ATOM 1027 HA ILE A 62 13.380 -9.150 -27.031 +ATOM 1028 CA ILE A 62 13.908 -8.761 -27.774 +ATOM 1029 C ILE A 62 13.647 -7.264 -27.755 +ATOM 1030 O ILE A 62 14.061 -6.542 -28.662 +ATOM 1031 CB ILE A 62 15.428 -9.010 -27.725 +ATOM 1032 CG1 ILE A 62 15.716 -10.516 -27.729 +ATOM 1033 CG2 ILE A 62 16.025 -8.338 -26.479 +ATOM 1034 CD ILE A 62 15.217 -11.253 -26.491 +ATOM 1035 H ILE A 62 13.882 -9.522 -29.842 +ATOM 1036 N ARG A 63 12.941 -6.797 -26.734 +ATOM 1037 HB2 ARG A 63 11.056 -5.549 -25.305 +ATOM 1038 HB3 ARG A 63 10.988 -4.196 -26.216 +ATOM 1041 HD2 ARG A 63 11.266 -5.838 -28.884 +ATOM 1042 HD3 ARG A 63 9.656 -5.903 -29.147 +ATOM 1046 HG2 ARG A 63 10.233 -6.835 -27.057 +ATOM 1048 HA ARG A 63 12.791 -4.948 -27.526 +ATOM 1049 HG3 ARG A 63 9.238 -5.551 -26.886 +ATOM 1050 CA ARG A 63 12.641 -5.379 -26.633 +ATOM 1051 C ARG A 63 13.569 -4.729 -25.617 +ATOM 1052 O ARG A 63 13.985 -5.365 -24.653 +ATOM 1053 CB ARG A 63 11.179 -5.174 -26.220 +ATOM 1054 CG ARG A 63 10.154 -5.846 -27.143 +ATOM 1055 CD ARG A 63 10.379 -5.475 -28.609 +ATOM 1056 NE ARG A 63 10.357 -4.030 -28.830 +ATOM 1057 CZ ARG A 63 9.254 -3.308 -29.014 +ATOM 1058 NH1 ARG A 63 8.060 -3.895 -29.010 +ATOM 1059 NH2 ARG A 63 9.344 -1.997 -29.199 +ATOM 1060 HE ARG A 63 11.242 -3.544 -28.844 +ATOM 1061 HH22 ARG A 63 8.524 -1.453 -29.356 +ATOM 1062 HH21 ARG A 63 10.242 -1.550 -29.180 +ATOM 1063 H ARG A 63 12.637 -7.503 -26.046 +ATOM 1064 HH12 ARG A 63 7.236 -3.338 -29.169 +ATOM 1065 HH11 ARG A 63 7.980 -4.873 -28.850 +ATOM 1066 N SER A 64 13.898 -3.463 -25.847 +ATOM 1068 HB2 SER A 64 15.599 -0.812 -24.862 +ATOM 1069 HB3 SER A 64 15.319 -1.322 -26.388 +ATOM 1070 HA SER A 64 15.641 -3.211 -24.877 +ATOM 1072 CA SER A 64 14.777 -2.718 -24.949 +ATOM 1073 C SER A 64 14.141 -2.679 -23.560 +ATOM 1074 O SER A 64 12.917 -2.751 -23.437 +ATOM 1075 CB SER A 64 14.962 -1.288 -25.460 +ATOM 1076 OG SER A 64 13.725 -0.586 -25.468 +ATOM 1077 H SER A 64 13.483 -3.054 -26.708 +ATOM 1078 HG SER A 64 13.902 0.396 -25.490 +ATOM 1079 N MET A 65 14.963 -2.549 -22.521 +ATOM 1080 HB3 MET A 65 16.081 -1.697 -20.153 +ATOM 1081 HA MET A 65 13.839 -3.297 -21.027 +ATOM 1083 HG3 MET A 65 14.466 -2.028 -18.446 +ATOM 1084 HB2 MET A 65 16.201 -3.310 -20.379 +ATOM 1085 HE3 MET A 65 14.208 -5.600 -16.557 +ATOM 1086 HE2 MET A 65 15.070 -4.223 -16.385 +ATOM 1087 HE1 MET A 65 15.722 -5.503 -17.164 +ATOM 1088 HG2 MET A 65 15.877 -2.760 -18.075 +ATOM 1089 CA MET A 65 14.441 -2.504 -21.162 +ATOM 1090 C MET A 65 13.604 -1.240 -20.949 +ATOM 1091 O MET A 65 12.637 -1.251 -20.188 +ATOM 1092 CB MET A 65 15.577 -2.564 -20.133 +ATOM 1093 CG MET A 65 15.079 -2.800 -18.710 +ATOM 1094 SD MET A 65 14.213 -4.386 -18.548 +ATOM 1095 CE MET A 65 14.878 -4.997 -16.988 +ATOM 1096 H MET A 65 15.965 -2.485 -22.757 +ATOM 1097 N VAL A 66 13.977 -0.155 -21.624 +ATOM 1098 HG22 VAL A 66 15.216 3.653 -21.592 +ATOM 1099 HG23 VAL A 66 15.978 2.356 -22.231 +ATOM 1101 HG13 VAL A 66 13.201 3.949 -23.270 +ATOM 1102 HG12 VAL A 66 13.012 3.971 -21.649 +ATOM 1103 HB VAL A 66 14.056 1.871 -23.259 +ATOM 1104 HG21 VAL A 66 15.262 2.243 -20.766 +ATOM 1105 HG11 VAL A 66 12.015 3.069 -22.574 +ATOM 1106 HA VAL A 66 13.184 1.347 -20.550 +ATOM 1107 CA VAL A 66 13.239 1.096 -21.517 +ATOM 1108 C VAL A 66 11.819 0.891 -22.032 +ATOM 1109 O VAL A 66 10.852 1.261 -21.371 +ATOM 1110 CB VAL A 66 13.902 2.222 -22.343 +ATOM 1111 CG1 VAL A 66 12.951 3.404 -22.470 +ATOM 1112 CG2 VAL A 66 15.208 2.658 -21.672 +ATOM 1113 H VAL A 66 14.818 -0.278 -22.217 +ATOM 1114 N TRP A 67 11.696 0.300 -23.215 +ATOM 1115 HB2 TRP A 67 10.996 -0.044 -25.766 +ATOM 1116 HB3 TRP A 67 10.952 -1.505 -25.037 +ATOM 1123 HA TRP A 67 9.899 0.919 -23.847 +ATOM 1125 CA TRP A 67 10.382 0.048 -23.789 +ATOM 1126 C TRP A 67 9.599 -0.851 -22.840 +ATOM 1127 O TRP A 67 8.429 -0.592 -22.551 +ATOM 1128 CB TRP A 67 10.499 -0.635 -25.150 +ATOM 1129 CG TRP A 67 9.161 -0.903 -25.769 +ATOM 1130 CD1 TRP A 67 8.423 -0.042 -26.528 +ATOM 1131 CD2 TRP A 67 8.376 -2.092 -25.630 +ATOM 1132 NE1 TRP A 67 7.227 -0.619 -26.870 +ATOM 1133 CE2 TRP A 67 7.169 -1.878 -26.334 +ATOM 1134 CE3 TRP A 67 8.571 -3.316 -24.974 +ATOM 1135 CZ2 TRP A 67 6.154 -2.847 -26.406 +ATOM 1136 CZ3 TRP A 67 7.564 -4.282 -25.041 +ATOM 1137 CH2 TRP A 67 6.368 -4.037 -25.757 +ATOM 1138 HH2 TRP A 67 5.675 -4.755 -25.782 +ATOM 1139 HE1 TRP A 67 6.510 -0.192 -27.422 +ATOM 1140 HE3 TRP A 67 9.407 -3.502 -24.469 +ATOM 1141 HZ3 TRP A 67 7.692 -5.149 -24.580 +ATOM 1142 HZ2 TRP A 67 5.313 -2.657 -26.916 +ATOM 1143 HD1 TRP A 67 8.711 0.877 -26.797 +ATOM 1144 H TRP A 67 12.585 0.044 -23.675 +ATOM 1145 N ARG A 68 10.256 -1.904 -22.357 +ATOM 1146 HB2 ARG A 68 11.456 -3.534 -20.763 +ATOM 1147 HB3 ARG A 68 10.204 -4.473 -20.300 +ATOM 1150 HD2 ARG A 68 12.029 -6.618 -22.526 +ATOM 1151 HD3 ARG A 68 12.871 -5.413 -21.813 +ATOM 1155 HG2 ARG A 68 10.081 -5.441 -22.407 +ATOM 1157 HA ARG A 68 8.842 -3.277 -21.901 +ATOM 1158 HG3 ARG A 68 11.201 -4.404 -22.988 +ATOM 1159 CA ARG A 68 9.622 -2.839 -21.434 +ATOM 1160 C ARG A 68 9.107 -2.128 -20.190 +ATOM 1161 O ARG A 68 7.952 -2.309 -19.800 +ATOM 1162 CB ARG A 68 10.602 -3.952 -21.042 +ATOM 1163 CG ARG A 68 10.906 -4.924 -22.189 +ATOM 1164 CD ARG A 68 12.007 -5.909 -21.827 +ATOM 1165 NE ARG A 68 11.777 -6.520 -20.524 +ATOM 1166 CZ ARG A 68 12.582 -7.417 -19.963 +ATOM 1167 NH1 ARG A 68 13.677 -7.820 -20.596 +ATOM 1168 NH2 ARG A 68 12.308 -7.891 -18.753 +ATOM 1169 HE ARG A 68 10.953 -6.245 -20.013 +ATOM 1170 HH22 ARG A 68 12.897 -8.577 -18.335 +ATOM 1171 HH21 ARG A 68 11.503 -7.556 -18.256 +ATOM 1172 H ARG A 68 11.234 -1.997 -22.687 +ATOM 1173 HH12 ARG A 68 14.269 -8.515 -20.167 +ATOM 1174 HH11 ARG A 68 13.916 -7.442 -21.485 +ATOM 1175 N ASP A 69 9.962 -1.317 -19.569 +ATOM 1176 HB2 ASP A 69 11.246 0.596 -18.560 +ATOM 1177 HB3 ASP A 69 10.360 0.943 -17.234 +ATOM 1178 HA ASP A 69 9.231 -1.268 -17.702 +ATOM 1180 CA ASP A 69 9.562 -0.584 -18.373 +ATOM 1181 C ASP A 69 8.415 0.379 -18.632 +ATOM 1182 O ASP A 69 7.433 0.393 -17.900 +ATOM 1183 CB ASP A 69 10.735 0.214 -17.797 +ATOM 1184 CG ASP A 69 11.659 -0.630 -16.959 +ATOM 1185 OD1 ASP A 69 11.216 -1.690 -16.461 +ATOM 1186 OD2 ASP A 69 12.827 -0.223 -16.781 +ATOM 1187 H ASP A 69 10.900 -1.256 -19.996 +ATOM 1188 N ALA A 70 8.553 1.189 -19.676 +ATOM 1189 HB2 ALA A 70 8.587 2.439 -21.797 +ATOM 1190 HB3 ALA A 70 8.497 3.801 -20.903 +ATOM 1191 HB1 ALA A 70 7.196 3.291 -21.746 +ATOM 1192 HA ALA A 70 7.429 2.815 -19.236 +ATOM 1194 CA ALA A 70 7.535 2.178 -20.017 +ATOM 1195 C ALA A 70 6.184 1.543 -20.311 +ATOM 1196 O ALA A 70 5.145 2.020 -19.842 +ATOM 1197 CB ALA A 70 7.994 2.999 -21.221 +ATOM 1198 H ALA A 70 9.429 1.060 -20.217 +ATOM 1199 N THR A 71 6.205 0.466 -21.092 +ATOM 1201 HG23 THR A 71 4.156 -2.520 -23.811 +ATOM 1202 HB THR A 71 5.887 -1.957 -22.237 +ATOM 1204 HG21 THR A 71 3.368 -1.130 -23.463 +ATOM 1205 HG22 THR A 71 3.488 -2.306 -22.334 +ATOM 1206 HA THR A 71 4.326 0.462 -21.829 +ATOM 1207 CA THR A 71 4.980 -0.220 -21.472 +ATOM 1208 C THR A 71 4.332 -0.919 -20.278 +ATOM 1209 O THR A 71 3.119 -0.836 -20.087 +ATOM 1210 CB THR A 71 5.259 -1.238 -22.593 +ATOM 1211 OG1 THR A 71 5.915 -0.573 -23.684 +ATOM 1212 CG2 THR A 71 3.965 -1.847 -23.090 +ATOM 1213 H THR A 71 7.150 0.168 -21.397 +ATOM 1214 HG1 THR A 71 6.891 -0.451 -23.480 +ATOM 1215 N TYR A 72 5.142 -1.607 -19.480 +ATOM 1216 HB2 TYR A 72 6.110 -3.746 -18.186 +ATOM 1217 HB3 TYR A 72 6.517 -2.362 -17.423 +ATOM 1223 HA TYR A 72 3.913 -2.919 -18.574 +ATOM 1224 CA TYR A 72 4.636 -2.292 -18.294 +ATOM 1225 C TYR A 72 4.026 -1.251 -17.357 +ATOM 1226 O TYR A 72 2.947 -1.454 -16.800 +ATOM 1227 CB TYR A 72 5.779 -3.019 -17.584 +ATOM 1228 CG TYR A 72 5.410 -3.644 -16.252 +ATOM 1229 CD1 TYR A 72 4.593 -4.773 -16.184 +ATOM 1230 CD2 TYR A 72 5.920 -3.133 -15.062 +ATOM 1231 CE1 TYR A 72 4.302 -5.379 -14.962 +ATOM 1232 CE2 TYR A 72 5.635 -3.728 -13.839 +ATOM 1233 CZ TYR A 72 4.830 -4.851 -13.795 +ATOM 1234 OH TYR A 72 4.581 -5.451 -12.586 +ATOM 1235 HE1 TYR A 72 3.717 -6.189 -14.932 +ATOM 1236 HE2 TYR A 72 6.011 -3.344 -12.995 +ATOM 1237 H TYR A 72 6.137 -1.615 -19.765 +ATOM 1238 HD2 TYR A 72 6.504 -2.322 -15.087 +ATOM 1239 HD1 TYR A 72 4.208 -5.156 -17.023 +ATOM 1240 HH TYR A 72 5.269 -5.157 -11.924 +ATOM 1241 N GLN A 73 4.722 -0.130 -17.187 +ATOM 1244 HB2 GLN A 73 6.093 1.637 -15.724 +ATOM 1245 HB3 GLN A 73 5.514 2.391 -17.052 +ATOM 1247 HG3 GLN A 73 4.011 3.599 -15.735 +ATOM 1248 HA GLN A 73 4.017 0.527 -15.421 +ATOM 1249 HG2 GLN A 73 5.528 3.834 -15.177 +ATOM 1250 CA GLN A 73 4.233 0.930 -16.318 +ATOM 1251 C GLN A 73 2.944 1.543 -16.871 +ATOM 1252 O GLN A 73 2.035 1.866 -16.109 +ATOM 1253 CB GLN A 73 5.287 2.028 -16.154 +ATOM 1254 CG GLN A 73 4.791 3.173 -15.287 +ATOM 1255 CD GLN A 73 4.363 2.689 -13.919 +ATOM 1256 H GLN A 73 5.612 -0.082 -17.711 +ATOM 1257 HE22 GLN A 73 2.477 3.323 -14.267 +ATOM 1258 OE1 GLN A 73 5.173 2.155 -13.172 +ATOM 1259 NE2 GLN A 73 3.083 2.863 -13.587 +ATOM 1260 HE21 GLN A 73 2.727 2.549 -12.691 +ATOM 1261 N ASN A 74 2.869 1.712 -18.193 +ATOM 1264 HB2 ASN A 74 2.242 1.487 -20.617 +ATOM 1265 HB3 ASN A 74 0.813 2.276 -20.682 +ATOM 1267 HA ASN A 74 1.536 3.185 -18.405 +ATOM 1268 CA ASN A 74 1.659 2.272 -18.790 +ATOM 1269 C ASN A 74 0.474 1.435 -18.353 +ATOM 1270 O ASN A 74 -0.596 1.965 -18.067 +ATOM 1271 CB ASN A 74 1.741 2.294 -20.321 +ATOM 1272 CG ASN A 74 2.444 3.523 -20.838 +ATOM 1273 H ASN A 74 3.698 1.427 -18.724 +ATOM 1274 OD1 ASN A 74 2.579 4.517 -20.120 +ATOM 1275 ND2 ASN A 74 2.882 3.476 -22.092 +ATOM 1276 HD22 ASN A 74 3.361 4.257 -22.491 +ATOM 1277 HD21 ASN A 74 2.731 2.652 -22.643 +ATOM 1278 N ASP A 75 0.675 0.125 -18.291 +ATOM 1279 HB2 ASP A 75 0.915 -2.391 -17.915 +ATOM 1280 HB3 ASP A 75 -0.650 -2.828 -17.759 +ATOM 1281 HA ASP A 75 -1.228 -0.507 -18.341 +ATOM 1283 CA ASP A 75 -0.381 -0.783 -17.863 +ATOM 1284 C ASP A 75 -0.665 -0.672 -16.362 +ATOM 1285 O ASP A 75 -1.824 -0.652 -15.958 +ATOM 1286 CB ASP A 75 -0.014 -2.223 -18.219 +ATOM 1287 CG ASP A 75 -0.088 -2.490 -19.720 +ATOM 1288 OD1 ASP A 75 -0.375 -1.550 -20.496 +ATOM 1289 OD2 ASP A 75 0.140 -3.643 -20.117 +ATOM 1290 H ASP A 75 1.624 -0.187 -18.566 +ATOM 1291 N LEU A 76 0.377 -0.612 -15.534 +ATOM 1292 HB2 LEU A 76 2.090 0.136 -13.672 +ATOM 1293 HB3 LEU A 76 1.268 -0.343 -12.344 +ATOM 1294 HG LEU A 76 2.712 -1.997 -14.173 +ATOM 1295 HA LEU A 76 -0.455 -1.222 -13.801 +ATOM 1296 HD11 LEU A 76 3.918 -1.097 -12.330 +ATOM 1297 HD12 LEU A 76 3.797 -2.718 -12.174 +ATOM 1298 HD13 LEU A 76 2.824 -1.739 -11.301 +ATOM 1300 HD21 LEU A 76 0.832 -2.955 -12.216 +ATOM 1301 HD23 LEU A 76 1.822 -3.913 -13.091 +ATOM 1302 HD22 LEU A 76 0.632 -3.078 -13.832 +ATOM 1303 CA LEU A 76 0.157 -0.493 -14.090 +ATOM 1304 C LEU A 76 -0.516 0.845 -13.824 +ATOM 1305 O LEU A 76 -1.354 0.968 -12.939 +ATOM 1306 CB LEU A 76 1.475 -0.570 -13.302 +ATOM 1307 CG LEU A 76 2.253 -1.889 -13.298 +ATOM 1308 CD1 LEU A 76 3.286 -1.858 -12.181 +ATOM 1309 CD2 LEU A 76 1.306 -3.056 -13.092 +ATOM 1310 H LEU A 76 1.301 -0.654 -15.975 +ATOM 1311 N THR A 77 -0.137 1.850 -14.604 +ATOM 1313 HG23 THR A 77 -1.852 5.193 -15.515 +ATOM 1314 HB THR A 77 0.141 3.736 -16.303 +ATOM 1316 HG21 THR A 77 -0.712 5.826 -16.501 +ATOM 1317 HG22 THR A 77 -0.651 6.110 -14.893 +ATOM 1318 HA THR A 77 -0.641 3.469 -13.521 +ATOM 1319 CA THR A 77 -0.727 3.173 -14.468 +ATOM 1320 C THR A 77 -2.212 3.064 -14.804 +ATOM 1321 O THR A 77 -3.061 3.620 -14.103 +ATOM 1322 CB THR A 77 -0.028 4.187 -15.407 +ATOM 1323 OG1 THR A 77 1.236 4.556 -14.842 +ATOM 1324 CG2 THR A 77 -0.880 5.430 -15.594 +ATOM 1325 H THR A 77 0.595 1.615 -15.298 +ATOM 1326 HG1 THR A 77 1.101 5.082 -13.996 +ATOM 1327 N GLY A 78 -2.526 2.333 -15.870 +ATOM 1328 HA3 GLY A 78 -3.982 1.605 -17.070 +ATOM 1329 HA2 GLY A 78 -4.341 3.050 -16.401 +ATOM 1331 CA GLY A 78 -3.918 2.158 -16.239 +ATOM 1332 C GLY A 78 -4.646 1.453 -15.107 +ATOM 1333 O GLY A 78 -5.784 1.781 -14.787 +ATOM 1334 H GLY A 78 -1.733 1.927 -16.379 +ATOM 1335 N ILE A 79 -3.980 0.486 -14.484 +ATOM 1336 HD11 ILE A 79 -2.039 -3.440 -13.981 +ATOM 1337 HG23 ILE A 79 -5.077 -2.257 -11.629 +ATOM 1338 HD12 ILE A 79 -3.169 -4.399 -14.665 +ATOM 1340 HD13 ILE A 79 -3.151 -4.184 -13.047 +ATOM 1341 HG13 ILE A 79 -3.748 -2.134 -14.974 +ATOM 1342 HG12 ILE A 79 -4.859 -2.873 -14.050 +ATOM 1343 HB ILE A 79 -2.784 -1.197 -13.005 +ATOM 1344 HG21 ILE A 79 -3.986 -1.242 -10.957 +ATOM 1345 HG22 ILE A 79 -3.539 -2.756 -11.382 +ATOM 1346 HA ILE A 79 -5.501 -0.535 -13.703 +ATOM 1347 CA ILE A 79 -4.587 -0.255 -13.385 +ATOM 1348 C ILE A 79 -4.804 0.630 -12.162 +ATOM 1349 O ILE A 79 -5.834 0.533 -11.491 +ATOM 1350 CB ILE A 79 -3.732 -1.474 -13.006 +ATOM 1351 CG1 ILE A 79 -3.910 -2.554 -14.078 +ATOM 1352 CG2 ILE A 79 -4.120 -1.980 -11.612 +ATOM 1353 CD ILE A 79 -2.987 -3.748 -13.930 +ATOM 1354 H ILE A 79 -3.024 0.312 -14.837 +ATOM 1355 N SER A 80 -3.832 1.493 -11.888 +ATOM 1357 HB2 SER A 80 -1.865 2.595 -10.379 +ATOM 1358 HB3 SER A 80 -2.382 3.587 -11.569 +ATOM 1359 HA SER A 80 -4.059 1.886 -9.925 +ATOM 1361 CA SER A 80 -3.900 2.421 -10.761 +ATOM 1362 C SER A 80 -5.072 3.391 -10.925 +ATOM 1363 O SER A 80 -5.875 3.577 -10.003 +ATOM 1364 CB SER A 80 -2.593 3.213 -10.668 +ATOM 1365 OG SER A 80 -2.693 4.275 -9.740 +ATOM 1366 H SER A 80 -3.020 1.452 -12.542 +ATOM 1367 HG SER A 80 -2.674 5.148 -10.227 +ATOM 1368 N ASN A 81 -5.158 4.003 -12.104 +ATOM 1371 HB2 ASN A 81 -5.911 4.942 -14.461 +ATOM 1372 HB3 ASN A 81 -6.728 6.258 -13.943 +ATOM 1374 HA ASN A 81 -6.235 5.632 -11.654 +ATOM 1375 CA ASN A 81 -6.215 4.960 -12.410 +ATOM 1376 C ASN A 81 -7.588 4.307 -12.462 +ATOM 1377 O ASN A 81 -8.578 4.916 -12.090 +ATOM 1378 CB ASN A 81 -5.963 5.646 -13.757 +ATOM 1379 CG ASN A 81 -4.682 6.449 -13.777 +ATOM 1380 H ASN A 81 -4.411 3.741 -12.782 +ATOM 1381 OD1 ASN A 81 -4.406 7.228 -12.866 +ATOM 1382 ND2 ASN A 81 -3.896 6.276 -14.832 +ATOM 1383 HD22 ASN A 81 -3.030 6.775 -14.903 +ATOM 1384 HD21 ASN A 81 -4.167 5.646 -15.562 +ATOM 1385 N ALA A 82 -7.637 3.067 -12.925 +ATOM 1386 HB2 ALA A 82 -9.431 0.793 -14.334 +ATOM 1387 HB3 ALA A 82 -8.539 0.290 -13.063 +ATOM 1388 HB1 ALA A 82 -7.823 1.069 -14.306 +ATOM 1389 HA ALA A 82 -9.515 2.878 -13.658 +ATOM 1391 CA ALA A 82 -8.892 2.345 -13.051 +ATOM 1392 C ALA A 82 -9.603 2.109 -11.725 +ATOM 1393 O ALA A 82 -8.971 1.987 -10.668 +ATOM 1394 CB ALA A 82 -8.650 1.007 -13.750 +ATOM 1395 H ALA A 82 -6.714 2.662 -13.186 +ATOM 1396 N THR A 83 -10.927 2.053 -11.787 +ATOM 1398 HG23 THR A 83 -11.767 4.221 -10.363 +ATOM 1399 HB THR A 83 -13.598 2.297 -9.784 +ATOM 1401 HG21 THR A 83 -13.252 4.476 -9.731 +ATOM 1402 HG22 THR A 83 -13.033 4.528 -11.350 +ATOM 1403 HA THR A 83 -11.174 1.978 -9.797 +ATOM 1404 CA THR A 83 -11.722 1.787 -10.597 +ATOM 1405 C THR A 83 -12.034 0.300 -10.627 +ATOM 1406 O THR A 83 -12.278 -0.322 -9.594 +ATOM 1407 CB THR A 83 -13.042 2.591 -10.588 +ATOM 1408 OG1 THR A 83 -13.793 2.312 -11.778 +ATOM 1409 CG2 THR A 83 -12.751 4.069 -10.501 +ATOM 1410 H THR A 83 -11.331 2.210 -12.726 +ATOM 1411 HG1 THR A 83 -14.745 2.088 -11.545 +ATOM 1412 N CYS A 84 -12.004 -0.275 -11.828 +ATOM 1413 HB2 CYS A 84 -13.945 -2.917 -11.985 +ATOM 1414 HB3 CYS A 84 -14.196 -1.491 -11.230 +ATOM 1415 HA CYS A 84 -11.885 -2.177 -11.174 +ATOM 1417 CA CYS A 84 -12.281 -1.696 -11.970 +ATOM 1418 C CYS A 84 -11.651 -2.272 -13.230 +ATOM 1419 O CYS A 84 -11.271 -1.550 -14.143 +ATOM 1420 CB CYS A 84 -13.787 -1.937 -12.018 +ATOM 1421 SG CYS A 84 -14.547 -1.283 -13.505 +ATOM 1422 H CYS A 84 -11.776 0.352 -12.612 +ATOM 1423 HG CYS A 84 -14.008 -0.512 -13.851 +ATOM 1424 N GLY A 85 -11.548 -3.588 -13.273 +ATOM 1425 HA3 GLY A 85 -10.192 -4.792 -14.171 +ATOM 1426 HA2 GLY A 85 -10.618 -3.497 -15.069 +ATOM 1428 CA GLY A 85 -10.976 -4.211 -14.444 +ATOM 1429 C GLY A 85 -11.989 -5.060 -15.188 +ATOM 1430 O GLY A 85 -12.843 -5.712 -14.577 +ATOM 1431 H GLY A 85 -11.890 -4.093 -12.450 +ATOM 1432 N VAL A 86 -11.911 -5.023 -16.513 +ATOM 1433 HG22 VAL A 86 -14.239 -3.992 -16.566 +ATOM 1434 HG23 VAL A 86 -15.499 -4.483 -17.484 +ATOM 1436 HG13 VAL A 86 -14.389 -6.832 -18.897 +ATOM 1437 HG12 VAL A 86 -14.103 -5.828 -20.152 +ATOM 1438 HB VAL A 86 -13.038 -4.454 -18.884 +ATOM 1439 HG21 VAL A 86 -14.625 -3.175 -17.928 +ATOM 1440 HG11 VAL A 86 -15.418 -5.604 -19.212 +ATOM 1441 HA VAL A 86 -13.296 -6.437 -16.780 +ATOM 1442 CA VAL A 86 -12.783 -5.832 -17.355 +ATOM 1443 C VAL A 86 -11.813 -6.660 -18.175 +ATOM 1444 O VAL A 86 -11.021 -6.109 -18.950 +ATOM 1445 CB VAL A 86 -13.650 -4.975 -18.305 +ATOM 1446 CG1 VAL A 86 -14.461 -5.890 -19.222 +ATOM 1447 CG2 VAL A 86 -14.588 -4.075 -17.498 +ATOM 1448 H VAL A 86 -11.188 -4.379 -16.890 +ATOM 1449 N PHE A 87 -11.859 -7.976 -17.997 +ATOM 1450 HB2 PHE A 87 -10.730 -10.057 -17.057 +ATOM 1451 HB3 PHE A 87 -9.606 -10.330 -18.210 +ATOM 1457 HA PHE A 87 -10.306 -8.251 -19.239 +ATOM 1459 CA PHE A 87 -10.950 -8.856 -18.713 +ATOM 1460 C PHE A 87 -11.574 -9.805 -19.729 +ATOM 1461 O PHE A 87 -12.311 -10.733 -19.379 +ATOM 1462 CB PHE A 87 -10.112 -9.648 -17.708 +ATOM 1463 CG PHE A 87 -9.136 -8.797 -16.958 +ATOM 1464 CD1 PHE A 87 -7.892 -8.496 -17.509 +ATOM 1465 CD2 PHE A 87 -9.483 -8.235 -15.730 +ATOM 1466 CE1 PHE A 87 -7.002 -7.643 -16.849 +ATOM 1467 CE2 PHE A 87 -8.604 -7.381 -15.063 +ATOM 1468 CZ PHE A 87 -7.361 -7.084 -15.624 +ATOM 1469 HZ PHE A 87 -6.730 -6.474 -15.152 +ATOM 1470 HE1 PHE A 87 -6.111 -7.441 -17.262 +ATOM 1471 HE2 PHE A 87 -8.871 -6.982 -14.174 +ATOM 1472 H PHE A 87 -12.574 -8.305 -17.327 +ATOM 1473 HD2 PHE A 87 -10.370 -8.445 -15.324 +ATOM 1474 HD1 PHE A 87 -7.628 -8.889 -18.384 +ATOM 1475 N LEU A 88 -11.269 -9.540 -20.996 +ATOM 1476 HB2 LEU A 88 -10.568 -9.169 -23.344 +ATOM 1477 HB3 LEU A 88 -11.386 -10.329 -24.151 +ATOM 1478 HG LEU A 88 -13.205 -9.063 -24.398 +ATOM 1479 HA LEU A 88 -12.640 -10.633 -21.953 +ATOM 1480 HD11 LEU A 88 -13.523 -8.462 -22.111 +ATOM 1481 HD12 LEU A 88 -13.720 -7.154 -23.069 +ATOM 1482 HD13 LEU A 88 -12.330 -7.354 -22.236 +ATOM 1484 HD21 LEU A 88 -11.042 -7.183 -24.433 +ATOM 1485 HD23 LEU A 88 -12.474 -6.961 -25.185 +ATOM 1486 HD22 LEU A 88 -11.477 -8.159 -25.667 +ATOM 1487 CA LEU A 88 -11.721 -10.364 -22.109 +ATOM 1488 C LEU A 88 -10.822 -11.579 -21.951 +ATOM 1489 O LEU A 88 -9.772 -11.686 -22.587 +ATOM 1490 CB LEU A 88 -11.452 -9.638 -23.427 +ATOM 1491 CG LEU A 88 -12.473 -8.591 -23.896 +ATOM 1492 CD1 LEU A 88 -13.058 -7.830 -22.736 +ATOM 1493 CD2 LEU A 88 -11.813 -7.647 -24.875 +ATOM 1494 H LEU A 88 -10.675 -8.686 -21.124 +ATOM 1495 N TYR A 89 -11.249 -12.474 -21.067 +ATOM 1496 HB2 TYR A 89 -11.170 -13.257 -18.793 +ATOM 1497 HB3 TYR A 89 -11.689 -14.698 -19.359 +ATOM 1503 HA TYR A 89 -9.502 -13.420 -20.664 +ATOM 1504 CA TYR A 89 -10.502 -13.671 -20.708 +ATOM 1505 C TYR A 89 -10.630 -14.879 -21.642 +ATOM 1506 O TYR A 89 -11.649 -15.574 -21.652 +ATOM 1507 CB TYR A 89 -10.906 -14.082 -19.291 +ATOM 1508 CG TYR A 89 -9.820 -14.776 -18.525 +ATOM 1509 CD1 TYR A 89 -8.673 -14.083 -18.132 +ATOM 1510 CD2 TYR A 89 -9.931 -16.121 -18.183 +ATOM 1511 CE1 TYR A 89 -7.666 -14.712 -17.416 +ATOM 1512 CE2 TYR A 89 -8.926 -16.759 -17.466 +ATOM 1513 CZ TYR A 89 -7.798 -16.042 -17.087 +ATOM 1514 OH TYR A 89 -6.807 -16.649 -16.370 +ATOM 1515 HE1 TYR A 89 -6.850 -14.199 -17.141 +ATOM 1516 HE2 TYR A 89 -9.012 -17.723 -17.225 +ATOM 1517 H TYR A 89 -12.184 -12.241 -20.644 +ATOM 1518 HD2 TYR A 89 -10.742 -16.633 -18.455 +ATOM 1519 HD1 TYR A 89 -8.577 -13.116 -18.372 +ATOM 1520 HH TYR A 89 -7.024 -17.619 -16.257 +ATOM 1521 N ASP A 90 -9.570 -15.138 -22.400 +ATOM 1522 HB2 ASP A 90 -8.307 -15.137 -24.558 +ATOM 1523 HB3 ASP A 90 -7.522 -16.347 -23.792 +ATOM 1524 HA ASP A 90 -10.420 -16.292 -23.795 +ATOM 1526 CA ASP A 90 -9.533 -16.258 -23.331 +ATOM 1527 C ASP A 90 -9.388 -17.565 -22.551 +ATOM 1528 O ASP A 90 -8.336 -17.842 -21.980 +ATOM 1529 CB ASP A 90 -8.347 -16.091 -24.282 +ATOM 1530 CG ASP A 90 -8.467 -16.953 -25.522 +ATOM 1531 OD1 ASP A 90 -8.599 -18.187 -25.389 +ATOM 1532 OD2 ASP A 90 -8.425 -16.389 -26.630 +ATOM 1533 H ASP A 90 -8.774 -14.476 -22.272 +ATOM 1534 N MET A 91 -10.443 -18.371 -22.526 +ATOM 1535 HB3 MET A 91 -11.781 -21.026 -21.058 +ATOM 1536 HA MET A 91 -9.899 -19.484 -20.932 +ATOM 1538 HG3 MET A 91 -13.532 -19.539 -20.385 +ATOM 1539 HB2 MET A 91 -12.364 -20.154 -22.310 +ATOM 1540 HE3 MET A 91 -13.117 -20.761 -17.967 +ATOM 1541 HE2 MET A 91 -11.608 -20.852 -17.350 +ATOM 1542 HE1 MET A 91 -11.910 -21.413 -18.854 +ATOM 1543 HG2 MET A 91 -12.656 -18.262 -20.903 +ATOM 1544 CA MET A 91 -10.405 -19.636 -21.796 +ATOM 1545 C MET A 91 -9.689 -20.739 -22.570 +ATOM 1546 O MET A 91 -9.341 -21.770 -22.004 +ATOM 1547 CB MET A 91 -11.827 -20.098 -21.456 +ATOM 1548 CG MET A 91 -12.570 -19.194 -20.481 +ATOM 1549 SD MET A 91 -11.767 -19.088 -18.862 +ATOM 1550 CE MET A 91 -12.142 -20.708 -18.183 +ATOM 1551 H MET A 91 -11.267 -18.036 -23.051 +ATOM 1552 N ASP A 92 -9.461 -20.517 -23.859 +ATOM 1553 HB2 ASP A 92 -9.100 -20.450 -26.444 +ATOM 1554 HB3 ASP A 92 -8.834 -22.041 -26.695 +ATOM 1555 HA ASP A 92 -9.026 -22.419 -24.324 +ATOM 1557 CA ASP A 92 -8.797 -21.512 -24.699 +ATOM 1558 C ASP A 92 -7.277 -21.374 -24.635 +ATOM 1559 O ASP A 92 -6.564 -22.348 -24.385 +ATOM 1560 CB ASP A 92 -9.301 -21.370 -26.136 +ATOM 1561 CG ASP A 92 -10.801 -21.603 -26.245 +ATOM 1562 OD1 ASP A 92 -11.466 -20.927 -27.063 +ATOM 1563 OD2 ASP A 92 -11.316 -22.471 -25.507 +ATOM 1564 H ASP A 92 -9.787 -19.598 -24.211 +ATOM 1565 N GLN A 93 -6.788 -20.161 -24.870 +ATOM 1568 HB2 GLN A 93 -5.388 -18.368 -26.228 +ATOM 1569 HB3 GLN A 93 -3.906 -19.022 -26.015 +ATOM 1571 HG3 GLN A 93 -6.065 -20.268 -27.434 +ATOM 1572 HA GLN A 93 -4.887 -20.721 -24.590 +ATOM 1573 HG2 GLN A 93 -4.600 -20.949 -27.199 +ATOM 1574 CA GLN A 93 -5.360 -19.880 -24.803 +ATOM 1575 C GLN A 93 -5.176 -18.927 -23.625 +ATOM 1576 O GLN A 93 -5.284 -17.710 -23.777 +ATOM 1577 CB GLN A 93 -4.884 -19.223 -26.097 +ATOM 1578 CG GLN A 93 -5.088 -20.086 -27.327 +ATOM 1579 CD GLN A 93 -4.578 -19.425 -28.588 +ATOM 1580 H GLN A 93 -7.503 -19.441 -25.102 +ATOM 1581 HE22 GLN A 93 -3.311 -20.970 -28.892 +ATOM 1582 OE1 GLN A 93 -5.021 -18.337 -28.955 +ATOM 1583 NE2 GLN A 93 -3.641 -20.080 -29.262 +ATOM 1584 HE21 GLN A 93 -3.259 -19.703 -30.129 +ATOM 1585 N LEU A 94 -4.914 -19.496 -22.452 +ATOM 1586 HB2 LEU A 94 -3.583 -20.134 -20.273 +ATOM 1587 HB3 LEU A 94 -4.231 -19.035 -19.253 +ATOM 1588 HG LEU A 94 -5.631 -21.277 -20.365 +ATOM 1589 HA LEU A 94 -5.626 -18.257 -21.022 +ATOM 1590 HD11 LEU A 94 -4.119 -21.884 -18.633 +ATOM 1591 HD12 LEU A 94 -5.656 -22.078 -18.118 +ATOM 1592 HD13 LEU A 94 -4.797 -20.771 -17.650 +ATOM 1594 HD21 LEU A 94 -6.641 -19.288 -18.553 +ATOM 1595 HD23 LEU A 94 -7.466 -20.617 -19.019 +ATOM 1596 HD22 LEU A 94 -7.108 -19.455 -20.108 +ATOM 1597 CA LEU A 94 -4.744 -18.713 -21.232 +ATOM 1598 C LEU A 94 -3.673 -17.652 -21.360 +ATOM 1599 O LEU A 94 -2.546 -17.930 -21.761 +ATOM 1600 CB LEU A 94 -4.414 -19.622 -20.043 +ATOM 1601 CG LEU A 94 -5.471 -20.643 -19.616 +ATOM 1602 CD1 LEU A 94 -4.968 -21.409 -18.401 +ATOM 1603 CD2 LEU A 94 -6.783 -19.941 -19.297 +ATOM 1604 H LEU A 94 -4.842 -20.534 -22.479 +ATOM 1605 N ASP A 95 -4.045 -16.428 -21.013 +ATOM 1606 HB2 ASP A 95 -4.209 -14.304 -22.523 +ATOM 1607 HB3 ASP A 95 -4.620 -13.861 -21.006 +ATOM 1608 HA ASP A 95 -2.339 -15.569 -21.600 +ATOM 1610 CA ASP A 95 -3.137 -15.292 -21.065 +ATOM 1611 C ASP A 95 -2.640 -14.983 -19.653 +ATOM 1612 O ASP A 95 -3.373 -14.421 -18.832 +ATOM 1613 CB ASP A 95 -3.867 -14.074 -21.618 +ATOM 1614 CG ASP A 95 -2.971 -12.862 -21.729 +ATOM 1615 OD1 ASP A 95 -3.494 -11.733 -21.643 +ATOM 1616 OD2 ASP A 95 -1.749 -13.039 -21.913 +ATOM 1617 H ASP A 95 -5.039 -16.350 -20.701 +ATOM 1618 N ASP A 96 -1.397 -15.350 -19.366 +ATOM 1619 HB2 ASP A 96 0.893 -15.541 -17.017 +ATOM 1620 HB3 ASP A 96 0.323 -16.793 -17.896 +ATOM 1621 HA ASP A 96 -1.496 -15.456 -17.367 +ATOM 1623 CA ASP A 96 -0.841 -15.092 -18.047 +ATOM 1624 C ASP A 96 -0.696 -13.597 -17.765 +ATOM 1625 O ASP A 96 -0.670 -13.179 -16.608 +ATOM 1626 CB ASP A 96 0.498 -15.814 -17.888 +ATOM 1627 CG ASP A 96 1.486 -15.487 -18.994 +ATOM 1628 OD1 ASP A 96 1.090 -14.892 -20.024 +ATOM 1629 OD2 ASP A 96 2.669 -15.848 -18.826 +ATOM 1630 H ASP A 96 -0.884 -15.814 -20.129 +ATOM 1631 N GLY A 97 -0.619 -12.790 -18.821 +ATOM 1632 HA3 GLY A 97 -0.394 -10.905 -19.515 +ATOM 1633 HA2 GLY A 97 0.270 -11.149 -18.044 +ATOM 1635 CA GLY A 97 -0.513 -11.357 -18.631 +ATOM 1636 C GLY A 97 -1.786 -10.849 -17.972 +ATOM 1637 O GLY A 97 -1.739 -10.104 -16.984 +ATOM 1638 H GLY A 97 -0.641 -13.257 -19.736 +ATOM 1639 N SER A 98 -2.929 -11.255 -18.523 +ATOM 1641 HB2 SER A 98 -5.239 -12.394 -18.961 +ATOM 1642 HB3 SER A 98 -6.234 -11.223 -18.409 +ATOM 1643 HA SER A 98 -4.262 -9.854 -17.968 +ATOM 1645 CA SER A 98 -4.230 -10.856 -17.991 +ATOM 1646 C SER A 98 -4.384 -11.365 -16.567 +ATOM 1647 O SER A 98 -4.807 -10.628 -15.686 +ATOM 1648 CB SER A 98 -5.367 -11.413 -18.860 +ATOM 1649 OG SER A 98 -5.370 -10.811 -20.143 +ATOM 1650 H SER A 98 -2.816 -11.872 -19.353 +ATOM 1651 HG SER A 98 -4.619 -11.182 -20.687 +ATOM 1652 N ALA A 99 -4.030 -12.625 -16.342 +ATOM 1653 HB2 ALA A 99 -2.655 -14.672 -14.990 +ATOM 1654 HB3 ALA A 99 -3.963 -15.094 -15.869 +ATOM 1655 HB1 ALA A 99 -4.028 -15.135 -14.239 +ATOM 1656 HA ALA A 99 -5.092 -13.191 -14.721 +ATOM 1658 CA ALA A 99 -4.132 -13.204 -15.012 +ATOM 1659 C ALA A 99 -3.314 -12.376 -14.019 +ATOM 1660 O ALA A 99 -3.788 -12.060 -12.924 +ATOM 1661 CB ALA A 99 -3.653 -14.651 -15.029 +ATOM 1662 H ALA A 99 -3.687 -13.140 -17.171 +ATOM 1663 N PHE A 100 -2.088 -12.024 -14.410 +ATOM 1664 HB2 PHE A 100 0.573 -11.605 -14.519 +ATOM 1665 HB3 PHE A 100 -0.277 -10.390 -15.204 +ATOM 1671 HA PHE A 100 -1.029 -11.756 -12.743 +ATOM 1673 CA PHE A 100 -1.214 -11.221 -13.566 +ATOM 1674 C PHE A 100 -1.966 -9.980 -13.128 +ATOM 1675 O PHE A 100 -2.052 -9.671 -11.935 +ATOM 1676 CB PHE A 100 0.024 -10.798 -14.353 +ATOM 1677 CG PHE A 100 0.901 -9.784 -13.644 +ATOM 1678 CD1 PHE A 100 2.031 -10.192 -12.946 +ATOM 1679 CD2 PHE A 100 0.628 -8.419 -13.736 +ATOM 1680 CE1 PHE A 100 2.887 -9.261 -12.356 +ATOM 1681 CE2 PHE A 100 1.484 -7.475 -13.145 +ATOM 1682 CZ PHE A 100 2.616 -7.897 -12.457 +ATOM 1683 HZ PHE A 100 3.231 -7.236 -12.039 +ATOM 1684 HE1 PHE A 100 3.699 -9.582 -11.857 +ATOM 1685 HE2 PHE A 100 1.266 -6.492 -13.225 +ATOM 1686 H PHE A 100 -1.819 -12.368 -15.353 +ATOM 1687 HD2 PHE A 100 -0.181 -8.106 -14.226 +ATOM 1688 HD1 PHE A 100 2.240 -11.163 -12.862 +ATOM 1689 N GLU A 101 -2.506 -9.270 -14.111 +ATOM 1690 HB2 GLU A 101 -4.163 -8.091 -15.697 +ATOM 1691 HB3 GLU A 101 -4.157 -6.608 -15.014 +ATOM 1693 HG3 GLU A 101 -1.880 -7.830 -16.162 +ATOM 1694 HA GLU A 101 -2.608 -7.345 -13.465 +ATOM 1695 HG2 GLU A 101 -1.976 -6.301 -15.599 +ATOM 1696 CA GLU A 101 -3.236 -8.039 -13.867 +ATOM 1697 C GLU A 101 -4.435 -8.219 -12.946 +ATOM 1698 O GLU A 101 -4.721 -7.340 -12.127 +ATOM 1699 CB GLU A 101 -3.655 -7.422 -15.202 +ATOM 1700 CG GLU A 101 -2.449 -7.034 -16.055 +ATOM 1701 CD GLU A 101 -2.826 -6.548 -17.441 +ATOM 1702 OE1 GLU A 101 -3.677 -7.196 -18.088 +ATOM 1703 OE2 GLU A 101 -2.263 -5.526 -17.888 +ATOM 1704 H GLU A 101 -2.361 -9.671 -15.064 +ATOM 1705 N ILE A 102 -5.129 -9.350 -13.077 +ATOM 1706 HD11 ILE A 102 -7.557 -12.751 -14.665 +ATOM 1707 HG23 ILE A 102 -8.704 -10.648 -11.527 +ATOM 1708 HD12 ILE A 102 -8.667 -11.856 -15.459 +ATOM 1710 HD13 ILE A 102 -8.969 -12.371 -13.940 +ATOM 1711 HG13 ILE A 102 -6.939 -10.464 -14.656 +ATOM 1712 HG12 ILE A 102 -8.343 -10.080 -13.939 +ATOM 1713 HB ILE A 102 -6.281 -11.652 -12.715 +ATOM 1714 HG21 ILE A 102 -7.547 -11.462 -10.707 +ATOM 1715 HG22 ILE A 102 -8.423 -12.224 -11.859 +ATOM 1716 HA ILE A 102 -6.866 -8.830 -12.270 +ATOM 1717 CA ILE A 102 -6.280 -9.632 -12.227 +ATOM 1718 C ILE A 102 -5.792 -9.737 -10.784 +ATOM 1719 O ILE A 102 -6.342 -9.103 -9.891 +ATOM 1720 CB ILE A 102 -6.977 -10.954 -12.638 +ATOM 1721 CG1 ILE A 102 -7.636 -10.782 -14.013 +ATOM 1722 CG2 ILE A 102 -8.009 -11.360 -11.585 +ATOM 1723 CD ILE A 102 -8.263 -12.053 -14.569 +ATOM 1724 H ILE A 102 -4.787 -9.990 -13.814 +ATOM 1725 N GLY A 103 -4.751 -10.532 -10.563 +ATOM 1726 HA3 GLY A 103 -3.433 -11.319 -9.239 +ATOM 1727 HA2 GLY A 103 -4.921 -11.072 -8.616 +ATOM 1729 CA GLY A 103 -4.214 -10.677 -9.223 +ATOM 1730 C GLY A 103 -3.754 -9.345 -8.653 +ATOM 1731 O GLY A 103 -3.967 -9.045 -7.473 +ATOM 1732 H GLY A 103 -4.378 -11.014 -11.393 +ATOM 1733 N PHE A 104 -3.129 -8.539 -9.508 +ATOM 1734 HB2 PHE A 104 -1.401 -7.252 -10.778 +ATOM 1735 HB3 PHE A 104 -2.615 -6.165 -10.879 +ATOM 1741 HA PHE A 104 -2.023 -7.374 -8.324 +ATOM 1743 CA PHE A 104 -2.621 -7.234 -9.115 +ATOM 1744 C PHE A 104 -3.777 -6.355 -8.639 +ATOM 1745 O PHE A 104 -3.707 -5.759 -7.565 +ATOM 1746 CB PHE A 104 -1.919 -6.560 -10.300 +ATOM 1747 CG PHE A 104 -0.966 -5.458 -9.902 +ATOM 1748 CD1 PHE A 104 0.391 -5.712 -9.769 +ATOM 1749 CD2 PHE A 104 -1.431 -4.173 -9.654 +ATOM 1750 CE1 PHE A 104 1.273 -4.698 -9.396 +ATOM 1751 CE2 PHE A 104 -0.556 -3.157 -9.279 +ATOM 1752 CZ PHE A 104 0.797 -3.420 -9.150 +ATOM 1753 HZ PHE A 104 1.430 -2.696 -8.882 +ATOM 1754 HE1 PHE A 104 2.254 -4.906 -9.307 +ATOM 1755 HE2 PHE A 104 -0.919 -2.228 -9.101 +ATOM 1756 H PHE A 104 -3.037 -8.923 -10.474 +ATOM 1757 HD2 PHE A 104 -2.407 -3.973 -9.746 +ATOM 1758 HD1 PHE A 104 0.747 -6.625 -9.941 +ATOM 1759 N MET A 105 -4.841 -6.293 -9.437 +ATOM 1760 HB3 MET A 105 -7.820 -4.952 -10.012 +ATOM 1761 HA MET A 105 -5.687 -4.513 -8.991 +ATOM 1763 HG3 MET A 105 -5.779 -5.528 -11.982 +ATOM 1764 HB2 MET A 105 -7.273 -6.419 -10.478 +ATOM 1765 HE3 MET A 105 -8.735 -2.293 -12.781 +ATOM 1766 HE2 MET A 105 -7.506 -2.319 -11.705 +ATOM 1767 HE1 MET A 105 -8.929 -3.032 -11.337 +ATOM 1768 HG2 MET A 105 -5.855 -4.046 -11.301 +ATOM 1769 CA MET A 105 -6.005 -5.470 -9.114 +ATOM 1770 C MET A 105 -6.709 -5.897 -7.830 +ATOM 1771 O MET A 105 -7.155 -5.047 -7.053 +ATOM 1772 CB MET A 105 -7.002 -5.471 -10.282 +ATOM 1773 CG MET A 105 -6.442 -4.855 -11.563 +ATOM 1774 SD MET A 105 -7.698 -4.362 -12.777 +ATOM 1775 CE MET A 105 -8.276 -2.847 -12.079 +ATOM 1776 H MET A 105 -4.773 -6.873 -10.298 +ATOM 1777 N ARG A 106 -6.803 -7.205 -7.607 +ATOM 1778 HB2 ARG A 106 -6.839 -9.669 -6.755 +ATOM 1779 HB3 ARG A 106 -8.048 -9.560 -5.664 +ATOM 1782 HD2 ARG A 106 -9.880 -7.915 -7.289 +ATOM 1783 HD3 ARG A 106 -10.639 -9.070 -8.158 +ATOM 1787 HG2 ARG A 106 -8.372 -9.299 -8.501 +ATOM 1789 HA ARG A 106 -8.351 -7.277 -6.308 +ATOM 1790 HG3 ARG A 106 -8.874 -10.571 -7.609 +ATOM 1791 CA ARG A 106 -7.452 -7.720 -6.408 +ATOM 1792 C ARG A 106 -6.621 -7.419 -5.165 +ATOM 1793 O ARG A 106 -7.166 -7.158 -4.095 +ATOM 1794 CB ARG A 106 -7.700 -9.231 -6.532 +ATOM 1795 CG ARG A 106 -8.711 -9.592 -7.616 +ATOM 1796 CD ARG A 106 -10.058 -8.890 -7.371 +ATOM 1797 NE ARG A 106 -10.717 -9.371 -6.156 +ATOM 1798 CZ ARG A 106 -11.258 -8.579 -5.233 +ATOM 1799 NH1 ARG A 106 -11.216 -7.258 -5.378 +ATOM 1800 NH2 ARG A 106 -11.852 -9.107 -4.169 +ATOM 1801 HE ARG A 106 -10.764 -10.365 -6.009 +ATOM 1802 HH22 ARG A 106 -12.242 -8.519 -3.467 +ATOM 1803 HH21 ARG A 106 -11.909 -10.104 -4.073 +ATOM 1804 H ARG A 106 -6.387 -7.806 -8.339 +ATOM 1805 HH12 ARG A 106 -11.613 -6.670 -4.662 +ATOM 1806 HH11 ARG A 106 -10.799 -6.852 -6.184 +ATOM 1807 N ALA A 107 -5.301 -7.463 -5.308 +ATOM 1808 HB2 ALA A 107 -2.534 -6.561 -4.851 +ATOM 1809 HB3 ALA A 107 -2.934 -8.061 -5.355 +ATOM 1810 HB1 ALA A 107 -2.471 -7.815 -3.809 +ATOM 1811 HA ALA A 107 -4.670 -7.732 -3.415 +ATOM 1813 CA ALA A 107 -4.415 -7.169 -4.192 +ATOM 1814 C ALA A 107 -4.623 -5.703 -3.822 +ATOM 1815 O ALA A 107 -4.355 -5.289 -2.698 +ATOM 1816 CB ALA A 107 -2.962 -7.424 -4.586 +ATOM 1817 H ALA A 107 -4.970 -7.717 -6.255 +ATOM 1818 N MET A 108 -5.100 -4.918 -4.784 +ATOM 1819 HB3 MET A 108 -5.514 -1.755 -5.682 +ATOM 1820 HA MET A 108 -4.788 -3.186 -3.806 +ATOM 1822 HG3 MET A 108 -3.328 -3.520 -6.400 +ATOM 1823 HB2 MET A 108 -5.685 -3.112 -6.574 +ATOM 1824 HE3 MET A 108 -3.078 -0.008 -6.165 +ATOM 1825 HE2 MET A 108 -4.150 0.571 -7.254 +ATOM 1826 HE1 MET A 108 -2.562 0.497 -7.631 +ATOM 1827 HG2 MET A 108 -3.161 -2.161 -5.511 +ATOM 1828 CA MET A 108 -5.379 -3.503 -4.545 +ATOM 1829 C MET A 108 -6.834 -3.350 -4.084 +ATOM 1830 O MET A 108 -7.322 -2.238 -3.899 +ATOM 1831 CB MET A 108 -5.155 -2.691 -5.822 +ATOM 1832 CG MET A 108 -3.702 -2.583 -6.263 +ATOM 1833 SD MET A 108 -3.538 -1.606 -7.788 +ATOM 1834 CE MET A 108 -3.307 0.040 -7.140 +ATOM 1835 H MET A 108 -5.253 -5.385 -5.696 +ATOM 1836 N HIE A 109 -7.516 -4.481 -3.916 +ATOM 1839 HB2 HIE A 109 -8.708 -2.842 -2.255 +ATOM 1840 HB3 HIE A 109 -10.080 -3.680 -1.966 +ATOM 1841 HA HIE A 109 -9.165 -5.489 -3.301 +ATOM 1843 CA HIE A 109 -8.917 -4.516 -3.484 +ATOM 1844 C HIE A 109 -9.903 -3.958 -4.500 +ATOM 1845 O HIE A 109 -11.043 -3.643 -4.148 +ATOM 1846 CB HIE A 109 -9.096 -3.766 -2.161 +ATOM 1847 CG HIE A 109 -8.442 -4.436 -0.995 +ATOM 1848 H HIE A 109 -6.966 -5.349 -4.119 +ATOM 1849 CD2 HIE A 109 -8.710 -5.612 -0.381 +ATOM 1850 HE2 HIE A 109 -7.742 -6.534 1.262 +ATOM 1851 HE1 HIE A 109 -6.239 -4.556 1.272 +ATOM 1852 CE1 HIE A 109 -6.994 -4.707 0.639 +ATOM 1853 ND1 HIE A 109 -7.362 -3.893 -0.333 +ATOM 1854 NE2 HIE A 109 -7.794 -5.757 0.631 +ATOM 1855 HD2 HIE A 109 -9.434 -6.253 -0.618 +ATOM 1856 N LYS A 110 -9.476 -3.840 -5.754 +ATOM 1857 HB2 LYS A 110 -8.905 -3.370 -8.288 +ATOM 1858 HB3 LYS A 110 -10.132 -2.345 -8.621 +ATOM 1860 HD2 LYS A 110 -7.272 -1.412 -8.949 +ATOM 1861 HD3 LYS A 110 -8.614 -0.532 -9.250 +ATOM 1862 HG3 LYS A 110 -7.986 -1.850 -6.778 +ATOM 1863 HG2 LYS A 110 -9.264 -0.850 -6.962 +ATOM 1864 HE3 LYS A 110 -6.456 0.164 -7.502 +ATOM 1865 HE2 LYS A 110 -7.886 0.950 -7.458 +ATOM 1866 HA LYS A 110 -10.940 -2.602 -6.407 +ATOM 1867 CA LYS A 110 -10.347 -3.313 -6.804 +ATOM 1868 C LYS A 110 -11.226 -4.412 -7.391 +ATOM 1869 O LYS A 110 -10.849 -5.581 -7.398 +ATOM 1870 CB LYS A 110 -9.512 -2.676 -7.918 +ATOM 1871 CG LYS A 110 -8.667 -1.508 -7.433 +ATOM 1872 CD LYS A 110 -7.952 -0.802 -8.564 +ATOM 1873 CE LYS A 110 -7.251 0.444 -8.051 +ATOM 1874 NZ LYS A 110 -6.805 1.317 -9.152 +ATOM 1875 HZ1 LYS A 110 -6.280 2.086 -8.783 +ATOM 1876 HZ3 LYS A 110 -6.227 0.797 -9.784 +ATOM 1877 HZ2 LYS A 110 -7.601 1.670 -9.648 +ATOM 1878 H LYS A 110 -8.501 -4.145 -5.918 +ATOM 1879 N PRO A 111 -12.422 -4.053 -7.875 +ATOM 1880 HB2 PRO A 111 -15.198 -4.733 -9.280 +ATOM 1881 HB3 PRO A 111 -15.136 -4.417 -7.680 +ATOM 1882 HG3 PRO A 111 -14.978 -2.321 -8.640 +ATOM 1883 HD2 PRO A 111 -12.465 -2.032 -8.211 +ATOM 1884 HD3 PRO A 111 -13.409 -2.504 -6.965 +ATOM 1885 HA PRO A 111 -13.392 -5.860 -7.835 +ATOM 1886 HG2 PRO A 111 -13.935 -2.858 -9.775 +ATOM 1887 CA PRO A 111 -13.301 -5.073 -8.454 +ATOM 1888 C PRO A 111 -12.787 -5.519 -9.824 +ATOM 1889 O PRO A 111 -12.182 -4.731 -10.549 +ATOM 1890 CB PRO A 111 -14.643 -4.356 -8.543 +ATOM 1891 CG PRO A 111 -14.240 -2.955 -8.836 +ATOM 1892 CD PRO A 111 -13.080 -2.736 -7.874 +ATOM 1893 N VAL A 112 -13.027 -6.783 -10.158 +ATOM 1894 HG22 VAL A 112 -10.174 -6.708 -11.262 +ATOM 1895 HG23 VAL A 112 -9.372 -8.130 -11.178 +ATOM 1897 HG13 VAL A 112 -12.026 -9.098 -13.097 +ATOM 1898 HG12 VAL A 112 -11.034 -10.112 -12.290 +ATOM 1899 HB VAL A 112 -11.715 -9.005 -10.539 +ATOM 1900 HG21 VAL A 112 -10.125 -7.538 -9.854 +ATOM 1901 HG11 VAL A 112 -10.427 -8.779 -13.012 +ATOM 1902 HA VAL A 112 -12.321 -6.603 -12.037 +ATOM 1903 CA VAL A 112 -12.605 -7.355 -11.433 +ATOM 1904 C VAL A 112 -13.765 -8.088 -12.111 +ATOM 1905 O VAL A 112 -14.291 -9.064 -11.581 +ATOM 1906 CB VAL A 112 -11.439 -8.360 -11.242 +ATOM 1907 CG1 VAL A 112 -11.212 -9.155 -12.519 +ATOM 1908 CG2 VAL A 112 -10.164 -7.618 -10.849 +ATOM 1909 H VAL A 112 -13.542 -7.331 -9.432 +ATOM 1910 N ILE A 113 -14.161 -7.598 -13.280 +ATOM 1911 HD11 ILE A 113 -15.620 -6.198 -12.248 +ATOM 1912 HG23 ILE A 113 -17.590 -8.431 -15.379 +ATOM 1913 HD12 ILE A 113 -16.792 -5.063 -12.219 +ATOM 1915 HD13 ILE A 113 -15.538 -4.914 -13.253 +ATOM 1916 HG13 ILE A 113 -17.551 -6.965 -13.387 +ATOM 1917 HG12 ILE A 113 -17.477 -5.689 -14.387 +ATOM 1918 HB ILE A 113 -15.419 -6.526 -15.259 +ATOM 1919 HG21 ILE A 113 -16.382 -8.353 -16.479 +ATOM 1920 HG22 ILE A 113 -17.457 -7.126 -16.355 +ATOM 1921 HA ILE A 113 -15.748 -8.777 -13.418 +ATOM 1922 CA ILE A 113 -15.233 -8.211 -14.050 +ATOM 1923 C ILE A 113 -14.586 -9.161 -15.056 +ATOM 1924 O ILE A 113 -13.850 -8.728 -15.939 +ATOM 1925 CB ILE A 113 -16.059 -7.146 -14.821 +ATOM 1926 CG1 ILE A 113 -16.926 -6.332 -13.851 +ATOM 1927 CG2 ILE A 113 -16.955 -7.827 -15.854 +ATOM 1928 CD ILE A 113 -16.152 -5.560 -12.802 +ATOM 1929 H ILE A 113 -13.645 -6.749 -13.592 +ATOM 1930 N LEU A 114 -14.834 -10.456 -14.903 +ATOM 1931 HB2 LEU A 114 -13.504 -12.548 -14.263 +ATOM 1932 HB3 LEU A 114 -14.887 -13.163 -14.876 +ATOM 1933 HG LEU A 114 -13.623 -13.907 -16.773 +ATOM 1934 HA LEU A 114 -13.422 -11.073 -16.204 +ATOM 1935 HD11 LEU A 114 -11.795 -12.402 -16.554 +ATOM 1936 HD12 LEU A 114 -11.247 -13.941 -16.574 +ATOM 1937 HD13 LEU A 114 -11.361 -13.133 -15.159 +ATOM 1939 HD21 LEU A 114 -12.802 -14.999 -14.245 +ATOM 1940 HD23 LEU A 114 -12.679 -15.781 -15.673 +ATOM 1941 HD22 LEU A 114 -14.150 -15.436 -15.056 +ATOM 1942 CA LEU A 114 -14.273 -11.437 -15.821 +ATOM 1943 C LEU A 114 -15.250 -11.683 -16.970 +ATOM 1944 O LEU A 114 -16.412 -11.997 -16.735 +ATOM 1945 CB LEU A 114 -14.012 -12.752 -15.090 +ATOM 1946 CG LEU A 114 -13.203 -13.780 -15.881 +ATOM 1947 CD1 LEU A 114 -11.781 -13.271 -16.057 +ATOM 1948 CD2 LEU A 114 -13.209 -15.108 -15.154 +ATOM 1949 H LEU A 114 -15.440 -10.697 -14.102 +ATOM 1950 N VAL A 115 -14.784 -11.520 -18.204 +ATOM 1951 HG22 VAL A 115 -17.162 -9.195 -19.611 +ATOM 1952 HG23 VAL A 115 -15.702 -8.481 -19.782 +ATOM 1954 HG13 VAL A 115 -17.265 -9.984 -21.548 +ATOM 1955 HG12 VAL A 115 -17.139 -11.593 -21.300 +ATOM 1956 HB VAL A 115 -14.786 -10.340 -20.659 +ATOM 1957 HG21 VAL A 115 -15.987 -9.462 -18.506 +ATOM 1958 HG11 VAL A 115 -16.091 -10.836 -22.297 +ATOM 1959 HA VAL A 115 -16.515 -12.043 -19.078 +ATOM 1960 CA VAL A 115 -15.619 -11.746 -19.383 +ATOM 1961 C VAL A 115 -14.984 -12.885 -20.172 +ATOM 1962 O VAL A 115 -14.297 -12.653 -21.164 +ATOM 1963 CB VAL A 115 -15.691 -10.494 -20.281 +ATOM 1964 CG1 VAL A 115 -16.628 -10.749 -21.459 +ATOM 1965 CG2 VAL A 115 -16.176 -9.309 -19.478 +ATOM 1966 H VAL A 115 -13.789 -11.222 -18.259 +ATOM 1967 N PRO A 116 -15.205 -14.136 -19.732 +ATOM 1968 HB2 PRO A 116 -15.058 -17.313 -19.851 +ATOM 1969 HB3 PRO A 116 -14.244 -16.499 -18.693 +ATOM 1970 HG3 PRO A 116 -16.421 -16.461 -17.928 +ATOM 1971 HD2 PRO A 116 -16.878 -14.010 -18.551 +ATOM 1972 HD3 PRO A 116 -15.518 -14.352 -17.715 +ATOM 1973 HA PRO A 116 -13.617 -15.268 -20.397 +ATOM 1974 HG2 PRO A 116 -17.002 -16.141 -19.420 +ATOM 1975 CA PRO A 116 -14.648 -15.324 -20.386 +ATOM 1976 C PRO A 116 -15.170 -15.641 -21.785 +ATOM 1977 O PRO A 116 -16.340 -15.418 -22.097 +ATOM 1978 CB PRO A 116 -14.953 -16.439 -19.387 +ATOM 1979 CG PRO A 116 -16.254 -15.993 -18.786 +ATOM 1980 CD PRO A 116 -16.020 -14.516 -18.561 +ATOM 1981 N PHE A 117 -14.271 -16.160 -22.617 +ATOM 1982 HB2 PHE A 117 -13.016 -15.463 -24.758 +ATOM 1983 HB3 PHE A 117 -14.073 -15.970 -25.895 +ATOM 1989 HA PHE A 117 -15.575 -16.640 -24.048 +ATOM 1991 CA PHE A 117 -14.584 -16.553 -23.986 +ATOM 1992 C PHE A 117 -14.004 -17.944 -24.229 +ATOM 1993 O PHE A 117 -12.885 -18.250 -23.803 +ATOM 1994 CB PHE A 117 -13.971 -15.577 -24.992 +ATOM 1995 CG PHE A 117 -14.614 -14.221 -25.000 +ATOM 1996 CD1 PHE A 117 -15.701 -13.957 -25.828 +ATOM 1997 CD2 PHE A 117 -14.130 -13.205 -24.180 +ATOM 1998 CE1 PHE A 117 -16.297 -12.697 -25.843 +ATOM 1999 CE2 PHE A 117 -14.715 -11.947 -24.184 +ATOM 2000 CZ PHE A 117 -15.802 -11.689 -25.017 +ATOM 2001 HZ PHE A 117 -16.228 -10.787 -25.025 +ATOM 2002 HE1 PHE A 117 -17.077 -12.523 -26.449 +ATOM 2003 HE2 PHE A 117 -14.350 -11.220 -23.583 +ATOM 2004 H PHE A 117 -13.313 -16.263 -22.202 +ATOM 2005 HD2 PHE A 117 -13.350 -13.387 -23.580 +ATOM 2006 HD1 PHE A 117 -16.062 -14.673 -26.417 +ATOM 2007 N THR A 118 -14.777 -18.780 -24.913 +ATOM 2009 HG23 THR A 118 -13.382 -22.482 -24.784 +ATOM 2010 HB THR A 118 -15.893 -21.141 -24.206 +ATOM 2012 HG21 THR A 118 -14.879 -22.949 -25.245 +ATOM 2013 HG22 THR A 118 -14.414 -23.117 -23.687 +ATOM 2014 HA THR A 118 -13.367 -20.157 -25.317 +ATOM 2015 CA THR A 118 -14.360 -20.138 -25.236 +ATOM 2016 C THR A 118 -14.962 -20.506 -26.582 +ATOM 2017 O THR A 118 -16.135 -20.248 -26.830 +ATOM 2018 CB THR A 118 -14.873 -21.146 -24.195 +ATOM 2019 OG1 THR A 118 -14.438 -20.750 -22.889 +ATOM 2020 CG2 THR A 118 -14.344 -22.537 -24.503 +ATOM 2021 H THR A 118 -15.700 -18.383 -25.196 +ATOM 2022 HG1 THR A 118 -13.889 -19.909 -22.943 +ATOM 2023 N GLU A 119 -14.160 -21.097 -27.457 +ATOM 2024 HB2 GLU A 119 -12.854 -21.538 -29.720 +ATOM 2025 HB3 GLU A 119 -14.116 -21.282 -30.724 +ATOM 2027 HG3 GLU A 119 -12.855 -19.378 -29.061 +ATOM 2028 HA GLU A 119 -15.547 -21.065 -28.928 +ATOM 2029 HG2 GLU A 119 -14.269 -19.096 -29.826 +ATOM 2030 CA GLU A 119 -14.666 -21.496 -28.759 +ATOM 2031 C GLU A 119 -14.824 -23.001 -28.745 +ATOM 2032 O GLU A 119 -15.132 -23.615 -29.755 +ATOM 2033 CB GLU A 119 -13.702 -21.066 -29.862 +ATOM 2034 CG GLU A 119 -13.412 -19.578 -29.847 +ATOM 2035 CD GLU A 119 -12.655 -19.114 -31.073 +ATOM 2036 OE1 GLU A 119 -11.644 -19.758 -31.430 +ATOM 2037 OE2 GLU A 119 -13.069 -18.098 -31.674 +ATOM 2038 H GLU A 119 -13.190 -21.241 -27.144 +ATOM 2039 N HIE A 120 -14.614 -23.588 -27.574 +ATOM 2042 HB2 HIE A 120 -13.023 -25.177 -26.217 +ATOM 2043 HB3 HIE A 120 -13.476 -26.604 -26.868 +ATOM 2044 HA HIE A 120 -15.059 -25.427 -28.266 +ATOM 2046 CA HIE A 120 -14.731 -25.027 -27.404 +ATOM 2047 C HIE A 120 -15.742 -25.356 -26.312 +ATOM 2048 O HIE A 120 -15.378 -25.796 -25.220 +ATOM 2049 CB HIE A 120 -13.367 -25.621 -27.051 +ATOM 2050 CG HIE A 120 -12.344 -25.454 -28.130 +ATOM 2051 H HIE A 120 -14.362 -22.938 -26.801 +ATOM 2052 CD2 HIE A 120 -11.477 -26.334 -28.682 +ATOM 2053 HE2 HIE A 120 -10.041 -26.045 -30.213 +ATOM 2054 HE1 HIE A 120 -10.821 -23.686 -30.270 +ATOM 2055 CE1 HIE A 120 -11.172 -24.399 -29.668 +ATOM 2056 ND1 HIE A 120 -12.128 -24.251 -28.769 +ATOM 2057 NE2 HIE A 120 -10.760 -25.653 -29.636 +ATOM 2058 HD2 HIE A 120 -11.376 -27.296 -28.444 +ATOM 2059 N PRO A 121 -17.034 -25.139 -26.595 +ATOM 2060 HB2 PRO A 121 -19.706 -25.831 -26.886 +ATOM 2061 HB3 PRO A 121 -20.061 -24.728 -25.736 +ATOM 2062 HG3 PRO A 121 -18.768 -23.116 -26.771 +ATOM 2063 HD2 PRO A 121 -17.741 -25.169 -28.516 +ATOM 2064 HD3 PRO A 121 -17.004 -23.768 -28.117 +ATOM 2065 HA PRO A 121 -17.995 -24.831 -24.809 +ATOM 2066 HG2 PRO A 121 -19.554 -23.825 -28.015 +ATOM 2067 CA PRO A 121 -18.085 -25.426 -25.616 +ATOM 2068 C PRO A 121 -18.064 -26.899 -25.206 +ATOM 2069 O PRO A 121 -18.497 -27.259 -24.110 +ATOM 2070 CB PRO A 121 -19.359 -25.054 -26.365 +ATOM 2071 CG PRO A 121 -18.906 -23.959 -27.276 +ATOM 2072 CD PRO A 121 -17.598 -24.499 -27.795 +ATOM 2073 N GLU A 122 -17.548 -27.739 -26.098 +ATOM 2074 HB2 GLU A 122 -15.916 -29.480 -27.188 +ATOM 2075 HB3 GLU A 122 -16.763 -30.838 -26.863 +ATOM 2077 HG3 GLU A 122 -17.612 -28.771 -28.644 +ATOM 2078 HA GLU A 122 -18.408 -29.563 -25.802 +ATOM 2079 HG2 GLU A 122 -18.458 -30.128 -28.318 +ATOM 2080 CA GLU A 122 -17.467 -29.177 -25.865 +ATOM 2081 C GLU A 122 -16.688 -29.551 -24.606 +ATOM 2082 O GLU A 122 -16.938 -30.594 -24.005 +ATOM 2083 CB GLU A 122 -16.841 -29.858 -27.074 +ATOM 2084 CG GLU A 122 -17.537 -29.746 -28.422 +ATOM 2085 CD GLU A 122 -16.886 -30.429 -29.579 +ATOM 2086 OE1 GLU A 122 -15.840 -31.062 -29.492 +ATOM 2087 OE2 GLU A 122 -17.516 -30.274 -30.643 +ATOM 2088 H GLU A 122 -17.208 -27.284 -26.974 +ATOM 2089 N LYS A 123 -15.745 -28.703 -24.206 +ATOM 2090 HB2 LYS A 123 -13.660 -27.375 -23.275 +ATOM 2091 HB3 LYS A 123 -13.015 -28.574 -22.374 +ATOM 2093 HD2 LYS A 123 -11.302 -27.460 -24.512 +ATOM 2094 HD3 LYS A 123 -10.927 -28.728 -23.554 +ATOM 2095 HG3 LYS A 123 -13.248 -28.520 -25.231 +ATOM 2096 HG2 LYS A 123 -12.847 -29.875 -24.413 +ATOM 2097 HE3 LYS A 123 -10.993 -28.763 -26.426 +ATOM 2098 HE2 LYS A 123 -10.738 -30.091 -25.512 +ATOM 2099 HA LYS A 123 -14.781 -29.989 -22.968 +ATOM 2100 CA LYS A 123 -14.935 -28.985 -23.025 +ATOM 2101 C LYS A 123 -15.579 -28.521 -21.720 +ATOM 2102 O LYS A 123 -16.252 -27.488 -21.671 +ATOM 2103 CB LYS A 123 -13.549 -28.358 -23.184 +ATOM 2104 CG LYS A 123 -12.804 -28.873 -24.404 +ATOM 2105 CD LYS A 123 -11.349 -28.444 -24.405 +ATOM 2106 CE LYS A 123 -10.603 -29.094 -25.558 +ATOM 2107 NZ LYS A 123 -9.145 -28.799 -25.536 +ATOM 2108 HZ1 LYS A 123 -9.007 -27.819 -25.394 +ATOM 2109 HZ3 LYS A 123 -8.714 -29.309 -24.792 +ATOM 2110 HZ2 LYS A 123 -8.738 -29.071 -26.408 +ATOM 2111 H LYS A 123 -15.640 -27.855 -24.786 +ATOM 2112 N GLU A 124 -15.370 -29.304 -20.665 +ATOM 2113 HB2 GLU A 124 -14.502 -30.048 -18.298 +ATOM 2114 HB3 GLU A 124 -15.876 -29.799 -17.453 +ATOM 2116 HG3 GLU A 124 -15.546 -31.781 -19.483 +ATOM 2117 HA GLU A 124 -16.937 -29.039 -19.396 +ATOM 2118 HG2 GLU A 124 -16.920 -31.530 -18.638 +ATOM 2119 CA GLU A 124 -15.929 -28.998 -19.353 +ATOM 2120 C GLU A 124 -15.500 -27.617 -18.865 +ATOM 2121 O GLU A 124 -14.307 -27.320 -18.779 +ATOM 2122 CB GLU A 124 -15.505 -30.064 -18.347 +ATOM 2123 CG GLU A 124 -15.919 -31.507 -18.594 +ATOM 2124 CD GLU A 124 -15.481 -32.516 -17.584 +ATOM 2125 OE1 GLU A 124 -14.821 -32.240 -16.589 +ATOM 2126 OE2 GLU A 124 -15.851 -33.671 -17.871 +ATOM 2127 H GLU A 124 -14.782 -30.141 -20.855 +ATOM 2128 N LYS A 125 -16.484 -26.774 -18.558 +ATOM 2129 HB2 LYS A 125 -18.101 -25.152 -17.241 +ATOM 2130 HB3 LYS A 125 -17.318 -23.751 -17.540 +ATOM 2132 HD2 LYS A 125 -20.173 -24.214 -18.272 +ATOM 2133 HD3 LYS A 125 -19.390 -22.813 -18.573 +ATOM 2134 HG3 LYS A 125 -18.563 -25.389 -19.552 +ATOM 2135 HG2 LYS A 125 -17.779 -23.988 -19.852 +ATOM 2136 HE3 LYS A 125 -20.675 -24.427 -20.573 +ATOM 2137 HE2 LYS A 125 -19.891 -23.026 -20.873 +ATOM 2138 HA LYS A 125 -15.629 -24.952 -18.713 +ATOM 2139 CA LYS A 125 -16.222 -25.427 -18.066 +ATOM 2140 C LYS A 125 -15.504 -25.532 -16.727 +ATOM 2141 O LYS A 125 -16.105 -25.876 -15.712 +ATOM 2142 CB LYS A 125 -17.530 -24.662 -17.903 +ATOM 2143 CG LYS A 125 -18.337 -24.485 -19.183 +ATOM 2144 CD LYS A 125 -19.620 -23.715 -18.943 +ATOM 2145 CE LYS A 125 -20.435 -23.529 -20.199 +ATOM 2146 NZ LYS A 125 -21.680 -22.772 -19.914 +ATOM 2147 HZ1 LYS A 125 -21.448 -21.833 -19.660 +ATOM 2148 HZ3 LYS A 125 -22.259 -22.764 -20.730 +ATOM 2149 HZ2 LYS A 125 -22.171 -23.210 -19.161 +ATOM 2150 H LYS A 125 -17.442 -27.156 -18.698 +ATOM 2151 N LYS A 126 -14.208 -25.247 -16.741 +ATOM 2152 HB2 LYS A 126 -11.807 -26.296 -16.444 +ATOM 2153 HB3 LYS A 126 -11.823 -26.457 -14.820 +ATOM 2155 HD2 LYS A 126 -11.386 -28.746 -16.683 +ATOM 2156 HD3 LYS A 126 -11.403 -28.909 -15.058 +ATOM 2157 HG3 LYS A 126 -13.581 -27.857 -16.617 +ATOM 2158 HG2 LYS A 126 -13.598 -28.017 -14.992 +ATOM 2159 HE3 LYS A 126 -13.125 -30.339 -16.860 +ATOM 2160 HE2 LYS A 126 -13.142 -30.500 -15.235 +ATOM 2161 HA LYS A 126 -13.977 -25.439 -14.745 +ATOM 2162 CA LYS A 126 -13.387 -25.307 -15.541 +ATOM 2163 C LYS A 126 -12.644 -23.985 -15.385 +ATOM 2164 O LYS A 126 -12.445 -23.259 -16.360 +ATOM 2165 CB LYS A 126 -12.392 -26.458 -15.646 +ATOM 2166 CG LYS A 126 -13.016 -27.840 -15.790 +ATOM 2167 CD LYS A 126 -11.967 -28.929 -15.887 +ATOM 2168 CE LYS A 126 -12.565 -30.307 -16.030 +ATOM 2169 NZ LYS A 126 -11.501 -31.338 -16.121 +ATOM 2170 HZ1 LYS A 126 -11.048 -31.430 -15.234 +ATOM 2171 HZ3 LYS A 126 -11.907 -32.215 -16.381 +ATOM 2172 HZ2 LYS A 126 -10.830 -31.065 -16.811 +ATOM 2173 H LYS A 126 -13.833 -24.979 -17.677 +ATOM 2174 N MET A 127 -12.233 -23.673 -14.161 +ATOM 2175 HB3 MET A 127 -12.990 -21.496 -12.757 +ATOM 2176 HA MET A 127 -10.984 -22.206 -14.737 +ATOM 2178 HG3 MET A 127 -11.347 -19.755 -14.392 +ATOM 2179 HB2 MET A 127 -13.218 -21.293 -14.362 +ATOM 2180 HE3 MET A 127 -14.178 -19.493 -15.214 +ATOM 2181 HE2 MET A 127 -13.191 -18.257 -15.622 +ATOM 2182 HE1 MET A 127 -14.651 -17.951 -14.955 +ATOM 2183 HG2 MET A 127 -11.225 -19.912 -12.772 +ATOM 2184 CA MET A 127 -11.523 -22.428 -13.915 +ATOM 2185 C MET A 127 -10.568 -22.573 -12.749 +ATOM 2186 O MET A 127 -10.869 -23.253 -11.768 +ATOM 2187 CB MET A 127 -12.520 -21.303 -13.631 +ATOM 2188 CG MET A 127 -11.898 -19.918 -13.544 +ATOM 2189 SD MET A 127 -13.133 -18.625 -13.325 +ATOM 2190 CE MET A 127 -13.869 -18.576 -14.958 +ATOM 2191 H MET A 127 -12.455 -24.366 -13.430 +ATOM 2192 N ASN A 128 -9.400 -21.953 -12.872 +ATOM 2195 HB2 ASN A 128 -6.858 -21.545 -13.083 +ATOM 2196 HB3 ASN A 128 -7.395 -20.252 -12.241 +ATOM 2198 HA ASN A 128 -8.275 -22.946 -11.562 +ATOM 2199 CA ASN A 128 -8.418 -21.995 -11.801 +ATOM 2200 C ASN A 128 -9.063 -21.324 -10.588 +ATOM 2201 O ASN A 128 -9.756 -20.315 -10.733 +ATOM 2202 CB ASN A 128 -7.164 -21.220 -12.193 +ATOM 2203 CG ASN A 128 -6.045 -21.404 -11.198 +ATOM 2204 H ASN A 128 -9.258 -21.456 -13.767 +ATOM 2205 OD1 ASN A 128 -5.143 -22.221 -11.403 +ATOM 2206 ND2 ASN A 128 -6.106 -20.663 -10.097 +ATOM 2207 HD22 ASN A 128 -5.391 -20.734 -9.400 +ATOM 2208 HD21 ASN A 128 -6.870 -20.030 -9.961 +ATOM 2209 N LEU A 129 -8.830 -21.883 -9.406 +ATOM 2210 HB2 LEU A 129 -9.180 -23.041 -7.004 +ATOM 2211 HB3 LEU A 129 -7.845 -22.101 -7.025 +ATOM 2212 HG LEU A 129 -9.017 -20.571 -5.567 +ATOM 2213 HA LEU A 129 -10.398 -21.475 -8.191 +ATOM 2214 HD11 LEU A 129 -11.236 -21.319 -6.001 +ATOM 2215 HD12 LEU A 129 -10.921 -21.413 -4.402 +ATOM 2216 HD13 LEU A 129 -10.883 -22.761 -5.322 +ATOM 2218 HD21 LEU A 129 -8.520 -23.197 -4.523 +ATOM 2219 HD23 LEU A 129 -8.608 -21.842 -3.616 +ATOM 2220 HD22 LEU A 129 -7.395 -22.026 -4.693 +ATOM 2221 CA LEU A 129 -9.393 -21.346 -8.168 +ATOM 2222 C LEU A 129 -9.107 -19.856 -7.984 +ATOM 2223 O LEU A 129 -10.008 -19.075 -7.659 +ATOM 2224 CB LEU A 129 -8.837 -22.108 -6.962 +ATOM 2225 CG LEU A 129 -9.210 -21.549 -5.581 +ATOM 2226 CD1 LEU A 129 -10.688 -21.780 -5.303 +ATOM 2227 CD2 LEU A 129 -8.366 -22.206 -4.518 +ATOM 2228 H LEU A 129 -8.220 -22.726 -9.435 +ATOM 2229 N MET A 130 -7.851 -19.469 -8.192 +ATOM 2230 HB3 MET A 130 -5.714 -16.937 -8.191 +ATOM 2231 HA MET A 130 -7.585 -17.831 -7.047 +ATOM 2233 HG3 MET A 130 -4.099 -18.447 -7.611 +ATOM 2234 HB2 MET A 130 -5.823 -18.110 -9.323 +ATOM 2235 HE3 MET A 130 -4.929 -16.600 -5.799 +ATOM 2236 HE2 MET A 130 -3.791 -17.502 -5.051 +ATOM 2237 HE1 MET A 130 -5.170 -17.112 -4.267 +ATOM 2238 HG2 MET A 130 -5.065 -19.726 -7.924 +ATOM 2239 CA MET A 130 -7.452 -18.077 -8.022 +ATOM 2240 C MET A 130 -8.276 -17.122 -8.864 +ATOM 2241 O MET A 130 -8.626 -16.033 -8.411 +ATOM 2242 CB MET A 130 -5.967 -17.899 -8.349 +ATOM 2243 CG MET A 130 -5.066 -18.781 -7.522 +ATOM 2244 SD MET A 130 -5.550 -18.843 -5.775 +ATOM 2245 CE MET A 130 -4.775 -17.350 -5.155 +ATOM 2246 H MET A 130 -7.202 -20.223 -8.477 +ATOM 2247 N ILE A 131 -8.588 -17.525 -10.091 +ATOM 2248 HD11 ILE A 131 -7.630 -15.137 -13.406 +ATOM 2249 HG23 ILE A 131 -9.720 -15.307 -13.290 +ATOM 2250 HD12 ILE A 131 -6.192 -15.857 -13.127 +ATOM 2252 HD13 ILE A 131 -7.160 -15.455 -11.876 +ATOM 2253 HG13 ILE A 131 -7.767 -17.459 -13.846 +ATOM 2254 HG12 ILE A 131 -7.297 -17.782 -12.327 +ATOM 2255 HB ILE A 131 -9.605 -18.078 -12.496 +ATOM 2256 HG21 ILE A 131 -11.037 -16.246 -13.050 +ATOM 2257 HG22 ILE A 131 -10.021 -16.564 -14.291 +ATOM 2258 HA ILE A 131 -9.057 -15.742 -10.830 +ATOM 2259 CA ILE A 131 -9.377 -16.677 -10.976 +ATOM 2260 C ILE A 131 -10.837 -16.711 -10.541 +ATOM 2261 O ILE A 131 -11.524 -15.684 -10.533 +ATOM 2262 CB ILE A 131 -9.271 -17.146 -12.451 +ATOM 2263 CG1 ILE A 131 -7.806 -17.140 -12.899 +ATOM 2264 CG2 ILE A 131 -10.084 -16.235 -13.350 +ATOM 2265 CD ILE A 131 -7.138 -15.777 -12.820 +ATOM 2266 H ILE A 131 -8.234 -18.459 -10.352 +ATOM 2267 N ALA A 132 -11.297 -17.901 -10.169 +ATOM 2268 HB2 ALA A 132 -13.682 -19.692 -8.855 +ATOM 2269 HB3 ALA A 132 -12.117 -20.024 -9.175 +ATOM 2270 HB1 ALA A 132 -13.209 -20.000 -10.387 +ATOM 2271 HA ALA A 132 -13.294 -17.776 -10.468 +ATOM 2273 CA ALA A 132 -12.672 -18.094 -9.735 +ATOM 2274 C ALA A 132 -12.991 -17.312 -8.461 +ATOM 2275 O ALA A 132 -14.053 -16.717 -8.354 +ATOM 2276 CB ALA A 132 -12.944 -19.584 -9.519 +ATOM 2277 H ALA A 132 -10.597 -18.670 -10.215 +ATOM 2278 N GLN A 133 -12.070 -17.309 -7.503 +ATOM 2281 HB2 GLN A 133 -11.312 -18.250 -5.437 +ATOM 2282 HB3 GLN A 133 -10.784 -16.830 -4.826 +ATOM 2284 HG3 GLN A 133 -12.673 -16.668 -3.463 +ATOM 2285 HA GLN A 133 -13.289 -16.579 -6.069 +ATOM 2286 HG2 GLN A 133 -11.952 -18.111 -3.207 +ATOM 2287 CA GLN A 133 -12.292 -16.600 -6.243 +ATOM 2288 C GLN A 133 -11.800 -15.148 -6.286 +ATOM 2289 O GLN A 133 -12.282 -14.303 -5.533 +ATOM 2290 CB GLN A 133 -11.602 -17.348 -5.101 +ATOM 2291 CG GLN A 133 -12.463 -17.559 -3.867 +ATOM 2292 CD GLN A 133 -13.777 -18.270 -4.171 +ATOM 2293 H GLN A 133 -11.207 -17.836 -7.719 +ATOM 2294 HE22 GLN A 133 -14.610 -17.430 -2.534 +ATOM 2295 OE1 GLN A 133 -13.886 -19.024 -5.140 +ATOM 2296 NE2 GLN A 133 -14.774 -18.043 -3.331 +ATOM 2297 HE21 GLN A 133 -15.690 -18.472 -3.475 +ATOM 2298 N GLY A 134 -10.837 -14.864 -7.162 +ATOM 2299 HA3 GLY A 134 -9.437 -13.531 -7.781 +ATOM 2300 HA2 GLY A 134 -10.101 -13.162 -6.337 +ATOM 2302 CA GLY A 134 -10.312 -13.513 -7.266 +ATOM 2303 C GLY A 134 -11.275 -12.562 -7.952 +ATOM 2304 O GLY A 134 -11.505 -11.450 -7.490 +ATOM 2305 H GLY A 134 -10.514 -15.658 -7.734 +ATOM 2306 N VAL A 135 -11.841 -12.999 -9.068 +ATOM 2307 HG22 VAL A 135 -12.147 -13.935 -12.520 +ATOM 2308 HG23 VAL A 135 -11.221 -13.024 -11.527 +ATOM 2310 HG13 VAL A 135 -15.023 -11.843 -11.043 +ATOM 2311 HG12 VAL A 135 -14.864 -12.773 -12.375 +ATOM 2312 HB VAL A 135 -13.601 -13.804 -10.801 +ATOM 2313 HG21 VAL A 135 -12.102 -12.311 -12.705 +ATOM 2314 HG11 VAL A 135 -14.019 -11.382 -12.245 +ATOM 2315 HA VAL A 135 -12.343 -11.309 -10.035 +ATOM 2316 CA VAL A 135 -12.786 -12.179 -9.812 +ATOM 2317 C VAL A 135 -14.005 -11.872 -8.937 +ATOM 2318 O VAL A 135 -14.466 -12.736 -8.199 +ATOM 2319 CB VAL A 135 -13.248 -12.917 -11.082 +ATOM 2320 CG1 VAL A 135 -14.379 -12.169 -11.739 +ATOM 2321 CG2 VAL A 135 -12.078 -13.059 -12.042 +ATOM 2322 H VAL A 135 -11.558 -13.955 -9.358 +ATOM 2323 N THR A 136 -14.523 -10.650 -9.029 +ATOM 2325 HG23 THR A 136 -14.406 -8.017 -6.076 +ATOM 2326 HB THR A 136 -16.353 -8.577 -7.148 +ATOM 2328 HG21 THR A 136 -13.464 -8.638 -7.258 +ATOM 2329 HG22 THR A 136 -14.227 -9.636 -6.212 +ATOM 2330 HA THR A 136 -15.753 -10.889 -7.439 +ATOM 2331 CA THR A 136 -15.680 -10.257 -8.230 +ATOM 2332 C THR A 136 -17.000 -10.317 -9.007 +ATOM 2333 O THR A 136 -18.071 -10.458 -8.414 +ATOM 2334 CB THR A 136 -15.503 -8.831 -7.653 +ATOM 2335 OG1 THR A 136 -15.317 -7.896 -8.720 +ATOM 2336 CG2 THR A 136 -14.302 -8.776 -6.724 +ATOM 2337 H THR A 136 -14.047 -10.021 -9.698 +ATOM 2338 HG1 THR A 136 -14.993 -8.368 -9.547 +ATOM 2339 N THR A 137 -16.918 -10.205 -10.330 +ATOM 2341 HG23 THR A 137 -19.256 -8.846 -13.519 +ATOM 2342 HB THR A 137 -17.814 -8.286 -11.868 +ATOM 2344 HG21 THR A 137 -20.328 -8.161 -12.492 +ATOM 2345 HG22 THR A 137 -20.170 -9.787 -12.543 +ATOM 2346 HA THR A 137 -18.820 -10.767 -10.703 +ATOM 2347 CA THR A 137 -18.098 -10.255 -11.184 +ATOM 2348 C THR A 137 -17.793 -10.973 -12.493 +ATOM 2349 O THR A 137 -16.776 -10.702 -13.137 +ATOM 2350 CB THR A 137 -18.602 -8.843 -11.535 +ATOM 2351 OG1 THR A 137 -19.130 -8.213 -10.362 +ATOM 2352 CG2 THR A 137 -19.679 -8.915 -12.612 +ATOM 2353 H THR A 137 -15.952 -10.080 -10.696 +ATOM 2354 HG1 THR A 137 -18.941 -8.774 -9.549 +ATOM 2355 N ILE A 138 -18.667 -11.893 -12.890 +ATOM 2356 HD11 ILE A 138 -16.929 -16.444 -14.547 +ATOM 2357 HG23 ILE A 138 -20.346 -14.559 -13.966 +ATOM 2358 HD12 ILE A 138 -17.494 -16.659 -16.063 +ATOM 2360 HD13 ILE A 138 -18.513 -16.753 -14.791 +ATOM 2361 HG13 ILE A 138 -17.167 -14.360 -15.644 +ATOM 2362 HG12 ILE A 138 -18.742 -14.663 -15.893 +ATOM 2363 HB ILE A 138 -17.560 -14.278 -13.309 +ATOM 2364 HG21 ILE A 138 -19.780 -14.247 -12.464 +ATOM 2365 HG22 ILE A 138 -19.464 -15.686 -13.174 +ATOM 2366 HA ILE A 138 -17.635 -12.210 -14.558 +ATOM 2367 CA ILE A 138 -18.462 -12.600 -14.143 +ATOM 2368 C ILE A 138 -19.605 -12.322 -15.112 +ATOM 2369 O ILE A 138 -20.777 -12.306 -14.730 +ATOM 2370 CB ILE A 138 -18.316 -14.131 -13.929 +ATOM 2371 CG1 ILE A 138 -17.978 -14.806 -15.266 +ATOM 2372 CG2 ILE A 138 -19.594 -14.709 -13.328 +ATOM 2373 CD ILE A 138 -17.704 -16.297 -15.157 +ATOM 2374 H ILE A 138 -19.463 -12.050 -12.258 +ATOM 2375 N ILE A 139 -19.237 -12.077 -16.365 +ATOM 2376 HD11 ILE A 139 -19.559 -7.719 -17.169 +ATOM 2377 HG23 ILE A 139 -21.958 -10.333 -18.849 +ATOM 2378 HD12 ILE A 139 -20.810 -7.449 -16.156 +ATOM 2380 HD13 ILE A 139 -21.088 -7.737 -17.739 +ATOM 2381 HG13 ILE A 139 -20.015 -9.654 -15.887 +ATOM 2382 HG12 ILE A 139 -21.538 -9.675 -16.447 +ATOM 2383 HB ILE A 139 -19.208 -10.085 -18.064 +ATOM 2384 HG21 ILE A 139 -20.685 -10.697 -19.809 +ATOM 2385 HG22 ILE A 139 -20.949 -9.149 -19.352 +ATOM 2386 HA ILE A 139 -21.056 -12.163 -17.144 +ATOM 2387 CA ILE A 139 -20.184 -11.800 -17.437 +ATOM 2388 C ILE A 139 -19.742 -12.642 -18.632 +ATOM 2389 O ILE A 139 -18.792 -12.283 -19.333 +ATOM 2390 CB ILE A 139 -20.147 -10.322 -17.844 +ATOM 2391 CG1 ILE A 139 -20.594 -9.444 -16.673 +ATOM 2392 CG2 ILE A 139 -21.012 -10.106 -19.073 +ATOM 2393 CD ILE A 139 -20.505 -7.959 -16.959 +ATOM 2394 H ILE A 139 -18.198 -12.100 -16.517 +ATOM 2395 N ASP A 140 -20.420 -13.763 -18.855 +ATOM 2396 HB2 ASP A 140 -21.267 -16.151 -19.190 +ATOM 2397 HB3 ASP A 140 -21.934 -15.363 -20.454 +ATOM 2398 HA ASP A 140 -19.163 -15.064 -19.720 +ATOM 2400 CA ASP A 140 -20.062 -14.658 -19.949 +ATOM 2401 C ASP A 140 -19.895 -13.923 -21.272 +ATOM 2402 O ASP A 140 -20.819 -13.278 -21.757 +ATOM 2403 CB ASP A 140 -21.104 -15.766 -20.090 +ATOM 2404 CG ASP A 140 -20.648 -16.870 -21.019 +ATOM 2405 OD1 ASP A 140 -20.949 -16.800 -22.226 +ATOM 2406 OD2 ASP A 140 -19.969 -17.803 -20.540 +ATOM 2407 H ASP A 140 -21.203 -13.940 -18.201 +ATOM 2408 N GLY A 141 -18.701 -14.018 -21.845 +ATOM 2409 HA3 GLY A 141 -17.426 -13.328 -23.269 +ATOM 2410 HA2 GLY A 141 -18.725 -12.369 -23.032 +ATOM 2412 CA GLY A 141 -18.432 -13.343 -23.104 +ATOM 2413 C GLY A 141 -19.121 -13.981 -24.299 +ATOM 2414 O GLY A 141 -19.365 -13.320 -25.307 +ATOM 2415 H GLY A 141 -18.011 -14.591 -21.336 +ATOM 2416 N ASN A 142 -19.441 -15.264 -24.187 +ATOM 2419 HB2 ASN A 142 -19.931 -17.819 -24.344 +ATOM 2420 HB3 ASN A 142 -20.227 -17.932 -25.946 +ATOM 2422 HA ASN A 142 -19.780 -15.552 -26.144 +ATOM 2423 CA ASN A 142 -20.098 -15.974 -25.276 +ATOM 2424 C ASN A 142 -21.620 -15.846 -25.255 +ATOM 2425 O ASN A 142 -22.272 -15.976 -26.294 +ATOM 2426 CB ASN A 142 -19.708 -17.456 -25.243 +ATOM 2427 CG ASN A 142 -18.229 -17.671 -25.500 +ATOM 2428 H ASN A 142 -19.190 -15.703 -23.284 +ATOM 2429 OD1 ASN A 142 -17.717 -17.295 -26.549 +ATOM 2430 ND2 ASN A 142 -17.535 -18.278 -24.544 +ATOM 2431 HD22 ASN A 142 -16.559 -18.442 -24.654 +ATOM 2432 HD21 ASN A 142 -17.999 -18.574 -23.704 +ATOM 2433 N THR A 143 -22.184 -15.569 -24.083 +ATOM 2435 HG23 THR A 143 -26.166 -16.603 -23.740 +ATOM 2436 HB THR A 143 -23.695 -16.681 -22.245 +ATOM 2438 HG21 THR A 143 -25.890 -15.796 -22.346 +ATOM 2439 HG22 THR A 143 -25.931 -17.430 -22.350 +ATOM 2440 HA THR A 143 -24.043 -15.553 -24.890 +ATOM 2441 CA THR A 143 -23.632 -15.466 -23.954 +ATOM 2442 C THR A 143 -24.148 -14.171 -23.335 +ATOM 2443 O THR A 143 -25.344 -13.894 -23.398 +ATOM 2444 CB THR A 143 -24.149 -16.656 -23.152 +ATOM 2445 OG1 THR A 143 -23.782 -17.889 -23.854 +ATOM 2446 CG2 THR A 143 -25.678 -16.618 -22.871 +ATOM 2447 H THR A 143 -21.525 -15.438 -23.298 +ATOM 2448 HG1 THR A 143 -22.897 -17.767 -24.303 +ATOM 2449 N GLU A 144 -23.258 -13.378 -22.745 +ATOM 2450 HB2 GLU A 144 -22.726 -12.446 -20.303 +ATOM 2451 HB3 GLU A 144 -24.041 -11.485 -20.184 +ATOM 2453 HG3 GLU A 144 -24.155 -14.293 -20.521 +ATOM 2454 HA GLU A 144 -24.637 -11.928 -22.356 +ATOM 2455 HG2 GLU A 144 -25.423 -13.300 -20.257 +ATOM 2456 CA GLU A 144 -23.673 -12.133 -22.098 +ATOM 2457 C GLU A 144 -22.794 -10.944 -22.446 +ATOM 2458 O GLU A 144 -22.872 -9.904 -21.793 +ATOM 2459 CB GLU A 144 -23.664 -12.307 -20.581 +ATOM 2460 CG GLU A 144 -24.474 -13.477 -20.079 +ATOM 2461 CD GLU A 144 -24.321 -13.680 -18.585 +ATOM 2462 OE1 GLU A 144 -23.179 -13.902 -18.127 +ATOM 2463 OE2 GLU A 144 -25.341 -13.616 -17.869 +ATOM 2464 H GLU A 144 -22.280 -13.707 -22.782 +ATOM 2465 N PHE A 145 -21.966 -11.094 -23.473 +ATOM 2466 HB2 PHE A 145 -20.324 -11.308 -25.331 +ATOM 2467 HB3 PHE A 145 -21.173 -10.054 -25.942 +ATOM 2473 HA PHE A 145 -20.310 -10.002 -23.197 +ATOM 2475 CA PHE A 145 -21.056 -10.034 -23.882 +ATOM 2476 C PHE A 145 -21.712 -8.653 -23.875 +ATOM 2477 O PHE A 145 -21.113 -7.675 -23.426 +ATOM 2478 CB PHE A 145 -20.497 -10.336 -25.278 +ATOM 2479 CG PHE A 145 -19.207 -9.617 -25.595 +ATOM 2480 CD1 PHE A 145 -18.687 -9.642 -26.886 +ATOM 2481 CD2 PHE A 145 -18.504 -8.932 -24.606 +ATOM 2482 CE1 PHE A 145 -17.491 -8.997 -27.190 +ATOM 2483 CE2 PHE A 145 -17.305 -8.284 -24.900 +ATOM 2484 CZ PHE A 145 -16.797 -8.316 -26.196 +ATOM 2485 HZ PHE A 145 -15.941 -7.854 -26.413 +ATOM 2486 HE1 PHE A 145 -17.135 -9.029 -28.130 +ATOM 2487 HE2 PHE A 145 -16.809 -7.794 -24.168 +ATOM 2488 H PHE A 145 -22.024 -12.016 -23.949 +ATOM 2489 HD2 PHE A 145 -18.864 -8.904 -23.674 +ATOM 2490 HD1 PHE A 145 -19.175 -10.126 -27.607 +ATOM 2491 N GLU A 146 -22.947 -8.583 -24.360 +ATOM 2492 HB2 GLU A 146 -25.524 -8.211 -24.689 +ATOM 2493 HB3 GLU A 146 -25.478 -6.665 -25.213 +ATOM 2495 HG3 GLU A 146 -24.436 -8.906 -26.647 +ATOM 2496 HA GLU A 146 -23.160 -6.674 -25.053 +ATOM 2497 HG2 GLU A 146 -24.391 -7.360 -27.169 +ATOM 2498 CA GLU A 146 -23.678 -7.322 -24.448 +ATOM 2499 C GLU A 146 -23.967 -6.628 -23.114 +ATOM 2500 O GLU A 146 -24.233 -5.425 -23.087 +ATOM 2501 CB GLU A 146 -24.984 -7.540 -25.207 +ATOM 2502 CG GLU A 146 -24.923 -8.029 -26.645 +ATOM 2503 CD GLU A 146 -26.225 -8.229 -27.347 +ATOM 2504 OE1 GLU A 146 -27.315 -8.020 -26.828 +ATOM 2505 OE2 GLU A 146 -26.082 -8.643 -28.514 +ATOM 2506 H GLU A 146 -23.345 -9.495 -24.669 +ATOM 2507 N LYS A 147 -23.917 -7.368 -22.013 +ATOM 2508 HB2 LYS A 147 -23.296 -8.289 -19.614 +ATOM 2509 HB3 LYS A 147 -24.363 -7.412 -18.743 +ATOM 2511 HD2 LYS A 147 -24.285 -10.395 -18.703 +ATOM 2512 HD3 LYS A 147 -25.353 -9.518 -17.832 +ATOM 2513 HG3 LYS A 147 -25.089 -9.397 -20.695 +ATOM 2514 HG2 LYS A 147 -26.156 -8.519 -19.825 +ATOM 2515 HE3 LYS A 147 -25.936 -11.685 -19.609 +ATOM 2516 HE2 LYS A 147 -27.104 -10.652 -19.123 +ATOM 2517 HA LYS A 147 -25.121 -6.371 -20.719 +ATOM 2518 CA LYS A 147 -24.191 -6.773 -20.706 +ATOM 2519 C LYS A 147 -23.192 -5.671 -20.340 +ATOM 2520 O LYS A 147 -23.440 -4.878 -19.429 +ATOM 2521 CB LYS A 147 -24.199 -7.854 -19.628 +ATOM 2522 CG LYS A 147 -25.247 -8.943 -19.816 +ATOM 2523 CD LYS A 147 -25.195 -9.976 -18.709 +ATOM 2524 CE LYS A 147 -26.227 -11.066 -18.877 +ATOM 2525 NZ LYS A 147 -26.387 -11.839 -17.620 +ATOM 2526 HZ1 LYS A 147 -26.483 -11.207 -16.850 +ATOM 2527 HZ3 LYS A 147 -27.204 -12.413 -17.684 +ATOM 2528 HZ2 LYS A 147 -25.583 -12.417 -17.479 +ATOM 2529 H LYS A 147 -23.678 -8.360 -22.154 +ATOM 2530 N LEU A 148 -22.071 -5.614 -21.058 +ATOM 2531 HB2 LEU A 148 -20.060 -5.074 -22.547 +ATOM 2532 HB3 LEU A 148 -19.213 -4.067 -21.578 +ATOM 2533 HG LEU A 148 -19.407 -6.910 -21.260 +ATOM 2534 HA LEU A 148 -20.806 -4.657 -19.805 +ATOM 2535 HD11 LEU A 148 -17.921 -6.234 -22.990 +ATOM 2536 HD12 LEU A 148 -17.073 -6.872 -21.748 +ATOM 2537 HD13 LEU A 148 -17.146 -5.252 -21.940 +ATOM 2539 HD21 LEU A 148 -18.006 -5.032 -19.585 +ATOM 2540 HD23 LEU A 148 -17.935 -6.654 -19.411 +ATOM 2541 HD22 LEU A 148 -19.335 -5.864 -19.132 +ATOM 2542 CA LEU A 148 -21.048 -4.609 -20.788 +ATOM 2543 C LEU A 148 -21.520 -3.201 -21.099 +ATOM 2544 O LEU A 148 -20.999 -2.225 -20.559 +ATOM 2545 CB LEU A 148 -19.780 -4.894 -21.600 +ATOM 2546 CG LEU A 148 -18.900 -6.061 -21.158 +ATOM 2547 CD1 LEU A 148 -17.652 -6.109 -22.035 +ATOM 2548 CD2 LEU A 148 -18.511 -5.888 -19.698 +ATOM 2549 H LEU A 148 -21.993 -6.327 -21.804 +ATOM 2550 N ALA A 149 -22.504 -3.088 -21.982 +ATOM 2551 HB2 ALA A 149 -23.702 -0.913 -24.107 +ATOM 2552 HB3 ALA A 149 -24.588 -2.198 -23.630 +ATOM 2553 HB1 ALA A 149 -23.125 -2.425 -24.319 +ATOM 2554 HA ALA A 149 -22.230 -1.130 -22.397 +ATOM 2556 CA ALA A 149 -23.005 -1.775 -22.343 +ATOM 2557 C ALA A 149 -23.995 -1.249 -21.304 +ATOM 2558 O ALA A 149 -24.281 -0.053 -21.265 +ATOM 2559 CB ALA A 149 -23.662 -1.833 -23.719 +ATOM 2560 H ALA A 149 -22.860 -3.972 -22.367 +ATOM 2561 N ASP A 150 -24.481 -2.138 -20.441 +ATOM 2562 HB2 ASP A 150 -26.530 -3.529 -19.277 +ATOM 2563 HB3 ASP A 150 -27.458 -2.199 -19.088 +ATOM 2564 HA ASP A 150 -25.690 -0.779 -19.578 +ATOM 2566 CA ASP A 150 -25.468 -1.765 -19.428 +ATOM 2567 C ASP A 150 -24.989 -1.895 -17.982 +ATOM 2568 O ASP A 150 -25.554 -1.277 -17.083 +ATOM 2569 CB ASP A 150 -26.725 -2.615 -19.613 +ATOM 2570 CG ASP A 150 -27.154 -2.709 -21.063 +ATOM 2571 OD1 ASP A 150 -27.517 -1.667 -21.647 +ATOM 2572 OD2 ASP A 150 -27.123 -3.826 -21.621 +ATOM 2573 H ASP A 150 -24.106 -3.100 -20.547 +ATOM 2574 N TYR A 151 -23.962 -2.706 -17.759 +ATOM 2575 HB2 TYR A 151 -22.309 -4.545 -17.026 +ATOM 2576 HB3 TYR A 151 -21.439 -3.167 -16.928 +ATOM 2582 HA TYR A 151 -24.122 -3.406 -15.873 +ATOM 2583 CA TYR A 151 -23.430 -2.914 -16.413 +ATOM 2584 C TYR A 151 -23.153 -1.581 -15.728 +ATOM 2585 O TYR A 151 -22.673 -0.636 -16.358 +ATOM 2586 CB TYR A 151 -22.136 -3.726 -16.480 +ATOM 2587 CG TYR A 151 -21.598 -4.160 -15.135 +ATOM 2588 CD1 TYR A 151 -22.195 -5.200 -14.433 +ATOM 2589 CD2 TYR A 151 -20.482 -3.540 -14.574 +ATOM 2590 CE1 TYR A 151 -21.700 -5.619 -13.208 +ATOM 2591 CE2 TYR A 151 -19.975 -3.952 -13.344 +ATOM 2592 CZ TYR A 151 -20.590 -4.995 -12.667 +ATOM 2593 OH TYR A 151 -20.091 -5.434 -11.461 +ATOM 2594 HE1 TYR A 151 -22.144 -6.372 -12.717 +ATOM 2595 HE2 TYR A 151 -19.176 -3.500 -12.953 +ATOM 2596 H TYR A 151 -23.577 -3.170 -18.603 +ATOM 2597 HD2 TYR A 151 -20.039 -2.791 -15.061 +ATOM 2598 HD1 TYR A 151 -23.001 -5.658 -14.819 +ATOM 2599 HH TYR A 151 -20.717 -6.109 -11.074 +ATOM 2600 N ASN A 152 -23.465 -1.505 -14.437 +ATOM 2603 HB2 ASN A 152 -25.165 -0.033 -12.983 +ATOM 2604 HB3 ASN A 152 -24.234 -0.932 -11.986 +ATOM 2606 HA ASN A 152 -23.262 0.483 -14.328 +ATOM 2607 CA ASN A 152 -23.228 -0.281 -13.678 +ATOM 2608 C ASN A 152 -21.826 -0.294 -13.077 +ATOM 2609 O ASN A 152 -21.602 -0.834 -11.991 +ATOM 2610 CB ASN A 152 -24.267 -0.122 -12.564 +ATOM 2611 CG ASN A 152 -24.009 1.100 -11.703 +ATOM 2612 H ASN A 152 -23.877 -2.362 -14.032 +ATOM 2613 OD1 ASN A 152 -23.516 2.122 -12.184 +ATOM 2614 ND2 ASN A 152 -24.356 1.006 -10.425 +ATOM 2615 HD22 ASN A 152 -24.216 1.779 -9.807 +ATOM 2616 HD21 ASN A 152 -24.759 0.157 -10.077 +ATOM 2617 N PHE A 153 -20.888 0.313 -13.793 +ATOM 2618 HB2 PHE A 153 -19.005 1.373 -15.071 +ATOM 2619 HB3 PHE A 153 -17.709 0.929 -14.183 +ATOM 2625 HA PHE A 153 -19.277 -0.547 -12.965 +ATOM 2627 CA PHE A 153 -19.504 0.370 -13.342 +ATOM 2628 C PHE A 153 -19.261 1.375 -12.214 +ATOM 2629 O PHE A 153 -18.159 1.463 -11.681 +ATOM 2630 CB PHE A 153 -18.589 0.657 -14.535 +ATOM 2631 CG PHE A 153 -18.384 -0.536 -15.430 +ATOM 2632 CD1 PHE A 153 -17.644 -1.633 -14.988 +ATOM 2633 CD2 PHE A 153 -18.939 -0.574 -16.708 +ATOM 2634 CE1 PHE A 153 -17.460 -2.749 -15.805 +ATOM 2635 CE2 PHE A 153 -18.759 -1.687 -17.530 +ATOM 2636 CZ PHE A 153 -18.018 -2.773 -17.076 +ATOM 2637 HZ PHE A 153 -17.886 -3.572 -17.662 +ATOM 2638 HE1 PHE A 153 -16.923 -3.527 -15.466 +ATOM 2639 HE2 PHE A 153 -19.169 -1.696 -18.454 +ATOM 2640 H PHE A 153 -21.219 0.734 -14.682 +ATOM 2641 HD2 PHE A 153 -19.472 0.202 -17.039 +ATOM 2642 HD1 PHE A 153 -17.241 -1.624 -14.078 +ATOM 2643 N ASN A 154 -20.290 2.125 -11.840 +ATOM 2644 HB2 ASN A 154 -22.167 3.517 -10.677 +ATOM 2645 HB3 ASN A 154 -21.243 4.609 -9.889 +ATOM 2649 HA ASN A 154 -19.261 3.533 -10.865 +ATOM 2650 CA ASN A 154 -20.144 3.078 -10.749 +ATOM 2651 C ASN A 154 -20.084 2.321 -9.426 +ATOM 2652 O ASN A 154 -19.476 2.787 -8.461 +ATOM 2653 CB ASN A 154 -21.325 4.049 -10.710 +ATOM 2654 CG ASN A 154 -21.372 4.958 -11.916 +ATOM 2655 OD1 ASN A 154 -22.275 4.865 -12.748 +ATOM 2656 ND2 ASN A 154 -20.394 5.850 -12.016 +ATOM 2657 HD22 ASN A 154 -20.370 6.487 -12.790 +ATOM 2658 HD21 ASN A 154 -19.677 5.889 -11.318 +ATOM 2659 H ASN A 154 -21.162 1.979 -12.367 +ATOM 2660 N GLU A 155 -20.709 1.148 -9.383 +ATOM 2661 HB2 GLU A 155 -22.759 -0.015 -8.242 +ATOM 2662 HB3 GLU A 155 -22.129 -0.199 -6.747 +ATOM 2664 HG3 GLU A 155 -22.747 2.314 -7.960 +ATOM 2665 HA GLU A 155 -20.147 0.807 -7.456 +ATOM 2666 HG2 GLU A 155 -22.117 2.129 -6.466 +ATOM 2667 CA GLU A 155 -20.734 0.359 -8.158 +ATOM 2668 C GLU A 155 -20.276 -1.083 -8.347 +ATOM 2669 O GLU A 155 -20.098 -1.818 -7.377 +ATOM 2670 CB GLU A 155 -22.134 0.388 -7.564 +ATOM 2671 CG GLU A 155 -22.731 1.725 -7.148 +ATOM 2672 CD GLU A 155 -24.107 1.703 -6.572 +ATOM 2673 OE1 GLU A 155 -24.763 0.678 -6.420 +ATOM 2674 OE2 GLU A 155 -24.520 2.839 -6.272 +ATOM 2675 H GLU A 155 -21.160 0.857 -10.265 +ATOM 2676 N CYS A 156 -20.088 -1.483 -9.597 +ATOM 2677 HB2 CYS A 156 -17.839 -2.682 -8.924 +ATOM 2678 HB3 CYS A 156 -17.841 -3.832 -10.083 +ATOM 2679 HA CYS A 156 -19.907 -3.032 -10.885 +ATOM 2681 CA CYS A 156 -19.641 -2.834 -9.920 +ATOM 2682 C CYS A 156 -20.240 -3.925 -9.038 +ATOM 2683 O CYS A 156 -19.535 -4.566 -8.259 +ATOM 2684 CB CYS A 156 -18.117 -2.907 -9.850 +ATOM 2685 SG CYS A 156 -17.314 -1.768 -10.983 +ATOM 2686 H CYS A 156 -20.284 -0.759 -10.320 +ATOM 2687 HG CYS A 156 -17.772 -0.877 -10.949 +ATOM 2688 N PRO A 157 -21.557 -4.154 -9.158 +ATOM 2689 HB2 PRO A 157 -23.682 -5.790 -9.804 +ATOM 2690 HB3 PRO A 157 -24.351 -5.431 -8.358 +ATOM 2691 HG3 PRO A 157 -24.013 -3.171 -8.668 +ATOM 2692 HD2 PRO A 157 -22.404 -3.766 -10.981 +ATOM 2693 HD3 PRO A 157 -22.295 -2.449 -10.022 +ATOM 2694 HA PRO A 157 -22.354 -4.890 -7.415 +ATOM 2695 HG2 PRO A 157 -24.543 -3.674 -10.128 +ATOM 2696 CA PRO A 157 -22.269 -5.172 -8.381 +ATOM 2697 C PRO A 157 -21.595 -6.545 -8.482 +ATOM 2698 O PRO A 157 -21.258 -6.999 -9.575 +ATOM 2699 CB PRO A 157 -23.653 -5.173 -9.021 +ATOM 2700 CG PRO A 157 -23.818 -3.755 -9.450 +ATOM 2701 CD PRO A 157 -22.481 -3.429 -10.047 +ATOM 2702 N SER A 158 -21.415 -7.208 -7.344 +ATOM 2704 HB2 SER A 158 -21.349 -8.971 -5.365 +ATOM 2705 HB3 SER A 158 -20.066 -9.841 -5.877 +ATOM 2706 HA SER A 158 -19.901 -8.458 -7.818 +ATOM 2708 CA SER A 158 -20.784 -8.522 -7.315 +ATOM 2709 C SER A 158 -21.612 -9.627 -7.978 +ATOM 2710 O SER A 158 -22.845 -9.579 -8.008 +ATOM 2711 CB SER A 158 -20.489 -8.937 -5.869 +ATOM 2712 OG SER A 158 -19.615 -8.025 -5.230 +ATOM 2713 H SER A 158 -21.757 -6.717 -6.495 +ATOM 2714 HG SER A 158 -19.671 -7.136 -5.682 +ATOM 2715 N ASN A 159 -20.915 -10.622 -8.514 +ATOM 2718 HB2 ASN A 159 -22.510 -10.603 -10.553 +ATOM 2719 HB3 ASN A 159 -21.220 -11.407 -11.150 +ATOM 2721 HA ASN A 159 -22.290 -12.063 -8.542 +ATOM 2722 CA ASN A 159 -21.553 -11.774 -9.139 +ATOM 2723 C ASN A 159 -20.522 -12.884 -9.151 +ATOM 2724 O ASN A 159 -19.851 -13.123 -10.155 +ATOM 2725 CB ASN A 159 -22.019 -11.466 -10.562 +ATOM 2726 CG ASN A 159 -22.942 -12.543 -11.105 +ATOM 2727 H ASN A 159 -19.879 -10.509 -8.450 +ATOM 2728 OD1 ASN A 159 -23.810 -13.038 -10.389 +ATOM 2729 ND2 ASN A 159 -22.762 -12.908 -12.368 +ATOM 2730 HD22 ASN A 159 -23.341 -13.606 -12.780 +ATOM 2731 HD21 ASN A 159 -22.036 -12.478 -12.913 +ATOM 2732 N PRO A 160 -20.381 -13.574 -8.014 +ATOM 2733 HB2 PRO A 160 -20.568 -15.976 -6.642 +ATOM 2734 HB3 PRO A 160 -19.087 -15.679 -6.024 +ATOM 2735 HG3 PRO A 160 -19.680 -13.521 -5.442 +ATOM 2736 HD2 PRO A 160 -22.108 -13.874 -6.955 +ATOM 2737 HD3 PRO A 160 -21.372 -12.458 -6.610 +ATOM 2738 HA PRO A 160 -18.490 -14.311 -7.700 +ATOM 2739 HG2 PRO A 160 -20.982 -14.402 -5.005 +ATOM 2740 CA PRO A 160 -19.433 -14.673 -7.834 +ATOM 2741 C PRO A 160 -19.456 -15.692 -8.967 +ATOM 2742 O PRO A 160 -20.492 -15.909 -9.604 +ATOM 2743 CB PRO A 160 -19.865 -15.283 -6.504 +ATOM 2744 CG PRO A 160 -20.412 -14.107 -5.759 +ATOM 2745 CD PRO A 160 -21.233 -13.421 -6.822 +ATOM 2746 N VAL A 161 -18.302 -16.305 -9.212 +ATOM 2747 HG22 VAL A 161 -15.230 -16.585 -11.684 +ATOM 2748 HG23 VAL A 161 -15.880 -15.676 -10.491 +ATOM 2750 HG13 VAL A 161 -17.002 -19.566 -11.155 +ATOM 2751 HG12 VAL A 161 -15.663 -18.913 -11.822 +ATOM 2752 HB VAL A 161 -16.235 -17.859 -9.779 +ATOM 2753 HG21 VAL A 161 -16.716 -15.932 -11.872 +ATOM 2754 HG11 VAL A 161 -17.137 -18.529 -12.409 +ATOM 2755 HA VAL A 161 -18.702 -17.016 -11.045 +ATOM 2756 CA VAL A 161 -18.176 -17.314 -10.248 +ATOM 2757 C VAL A 161 -18.780 -18.615 -9.745 +ATOM 2758 O VAL A 161 -18.441 -19.089 -8.659 +ATOM 2759 CB VAL A 161 -16.703 -17.581 -10.608 +ATOM 2760 CG1 VAL A 161 -16.619 -18.746 -11.581 +ATOM 2761 CG2 VAL A 161 -16.078 -16.335 -11.217 +ATOM 2762 H VAL A 161 -17.513 -16.001 -8.605 +ATOM 2763 N ARG A 162 -19.672 -19.188 -10.545 +ATOM 2764 HB2 ARG A 162 -22.156 -19.458 -10.113 +ATOM 2765 HB3 ARG A 162 -22.223 -20.992 -9.557 +ATOM 2768 HD2 ARG A 162 -23.658 -19.411 -8.050 +ATOM 2769 HD3 ARG A 162 -22.884 -18.776 -6.760 +ATOM 2773 HG2 ARG A 162 -21.507 -20.403 -7.509 +ATOM 2775 HA ARG A 162 -19.758 -20.949 -9.559 +ATOM 2776 HG3 ARG A 162 -20.842 -19.011 -8.046 +ATOM 2777 CA ARG A 162 -20.334 -20.440 -10.203 +ATOM 2778 C ARG A 162 -20.523 -21.286 -11.461 +ATOM 2779 O ARG A 162 -20.463 -20.771 -12.581 +ATOM 2780 CB ARG A 162 -21.694 -20.148 -9.562 +ATOM 2781 CG ARG A 162 -21.614 -19.634 -8.132 +ATOM 2782 CD ARG A 162 -22.876 -18.881 -7.747 +ATOM 2783 NE ARG A 162 -22.911 -17.563 -8.375 +ATOM 2784 CZ ARG A 162 -23.934 -16.717 -8.301 +ATOM 2785 NH1 ARG A 162 -25.029 -17.044 -7.625 +ATOM 2786 NH2 ARG A 162 -23.855 -15.533 -8.899 +ATOM 2787 HE ARG A 162 -22.101 -17.273 -8.903 +ATOM 2788 HH22 ARG A 162 -24.625 -14.900 -8.864 +ATOM 2789 HH21 ARG A 162 -23.018 -15.274 -9.386 +ATOM 2790 H ARG A 162 -19.856 -18.669 -11.431 +ATOM 2791 HH12 ARG A 162 -25.803 -16.400 -7.594 +ATOM 2792 HH11 ARG A 162 -25.087 -17.917 -7.151 +ATOM 2793 N GLY A 163 -20.749 -22.583 -11.275 +ATOM 2794 HA3 GLY A 163 -21.571 -23.012 -13.080 +ATOM 2795 HA2 GLY A 163 -21.419 -24.310 -12.103 +ATOM 2797 CA GLY A 163 -20.949 -23.462 -12.412 +ATOM 2798 C GLY A 163 -19.657 -23.837 -13.111 +ATOM 2799 O GLY A 163 -19.676 -24.442 -14.183 +ATOM 2800 H GLY A 163 -20.768 -22.891 -10.292 +ATOM 2801 N TYR A 164 -18.531 -23.475 -12.506 +ATOM 2802 HB2 TYR A 164 -16.544 -21.949 -12.386 +ATOM 2803 HB3 TYR A 164 -15.407 -22.793 -13.199 +ATOM 2809 HA TYR A 164 -17.358 -24.216 -13.962 +ATOM 2810 CA TYR A 164 -17.223 -23.785 -13.068 +ATOM 2811 C TYR A 164 -16.513 -24.770 -12.165 +ATOM 2812 O TYR A 164 -16.366 -24.526 -10.969 +ATOM 2813 CB TYR A 164 -16.371 -22.519 -13.191 +ATOM 2814 CG TYR A 164 -16.635 -21.690 -14.423 +ATOM 2815 CD1 TYR A 164 -15.947 -21.932 -15.614 +ATOM 2816 CD2 TYR A 164 -17.563 -20.651 -14.396 +ATOM 2817 CE1 TYR A 164 -16.178 -21.154 -16.749 +ATOM 2818 CE2 TYR A 164 -17.805 -19.869 -15.518 +ATOM 2819 CZ TYR A 164 -17.110 -20.121 -16.692 +ATOM 2820 OH TYR A 164 -17.351 -19.328 -17.796 +ATOM 2821 HE1 TYR A 164 -15.681 -21.337 -17.594 +ATOM 2822 HE2 TYR A 164 -18.475 -19.129 -15.481 +ATOM 2823 H TYR A 164 -18.663 -22.960 -11.612 +ATOM 2824 HD2 TYR A 164 -18.066 -20.466 -13.552 +ATOM 2825 HD1 TYR A 164 -15.278 -22.673 -15.657 +ATOM 2826 HH TYR A 164 -17.567 -19.912 -18.575 +ATOM 2827 N GLY A 165 -16.085 -25.891 -12.732 +ATOM 2828 HA3 GLY A 165 -15.202 -27.683 -12.475 +ATOM 2829 HA2 GLY A 165 -15.883 -27.081 -11.120 +ATOM 2831 CA GLY A 165 -15.369 -26.865 -11.940 +ATOM 2832 C GLY A 165 -14.049 -26.229 -11.560 +ATOM 2833 O GLY A 165 -13.416 -25.580 -12.396 +ATOM 2834 H GLY A 165 -16.300 -25.993 -13.731 +ATOM 2835 N ILE A 166 -13.639 -26.397 -10.306 +ATOM 2836 HD11 ILE A 166 -12.873 -22.600 -9.136 +ATOM 2837 HG23 ILE A 166 -11.138 -23.751 -8.618 +ATOM 2838 HD12 ILE A 166 -14.501 -22.587 -9.244 +ATOM 2840 HD13 ILE A 166 -13.623 -23.507 -10.267 +ATOM 2841 HG13 ILE A 166 -13.830 -23.936 -7.431 +ATOM 2842 HG12 ILE A 166 -14.582 -24.839 -8.551 +ATOM 2843 HB ILE A 166 -12.729 -26.004 -7.785 +ATOM 2844 HG21 ILE A 166 -10.518 -25.143 -8.024 +ATOM 2845 HG22 ILE A 166 -11.407 -24.165 -7.059 +ATOM 2846 HA ILE A 166 -12.100 -25.156 -10.508 +ATOM 2847 CA ILE A 166 -12.387 -25.828 -9.824 +ATOM 2848 C ILE A 166 -11.308 -26.905 -9.792 +ATOM 2849 O ILE A 166 -11.448 -27.910 -9.097 +ATOM 2850 CB ILE A 166 -12.552 -25.249 -8.403 +ATOM 2851 CG1 ILE A 166 -13.756 -24.306 -8.360 +ATOM 2852 CG2 ILE A 166 -11.291 -24.511 -7.989 +ATOM 2853 CD ILE A 166 -13.682 -23.150 -9.336 +ATOM 2854 H ILE A 166 -14.279 -26.960 -9.711 +ATOM 2855 N TYR A 167 -10.231 -26.687 -10.541 +ATOM 2856 HB2 TYR A 167 -7.783 -26.319 -11.450 +ATOM 2857 HB3 TYR A 167 -7.387 -27.884 -11.698 +ATOM 2863 HA TYR A 167 -9.518 -28.549 -10.865 +ATOM 2864 CA TYR A 167 -9.134 -27.647 -10.608 +ATOM 2865 C TYR A 167 -8.412 -27.807 -9.272 +ATOM 2866 O TYR A 167 -7.175 -27.641 -9.250 +ATOM 2867 CB TYR A 167 -8.145 -27.225 -11.689 +ATOM 2868 OXT TYR A 167 -9.086 -28.109 -8.265 +ATOM 2869 CG TYR A 167 -8.708 -27.146 -13.096 +ATOM 2870 CD1 TYR A 167 -9.276 -25.964 -13.584 +ATOM 2871 CD2 TYR A 167 -8.694 -28.258 -13.936 +ATOM 2872 CZ TYR A 167 -9.830 -27.038 -15.667 +ATOM 2873 CE2 TYR A 167 -9.250 -28.212 -15.209 +ATOM 2874 CE1 TYR A 167 -9.832 -25.904 -14.861 +ATOM 2875 OH TYR A 167 -10.409 -27.048 -16.902 +ATOM 2876 HE1 TYR A 167 -10.228 -25.050 -15.197 +ATOM 2877 HE2 TYR A 167 -9.233 -29.024 -15.793 +ATOM 2878 H TYR A 167 -10.239 -25.790 -11.065 +ATOM 2879 HD2 TYR A 167 -8.273 -29.107 -13.616 +ATOM 2880 HD1 TYR A 167 -9.286 -25.147 -13.007 +ATOM 2881 HH TYR A 167 -10.127 -26.234 -17.410 +ATOM 2882 N MET B 1 22.792 -7.756 5.297 +ATOM 2883 HB2 MET B 1 23.638 -7.734 7.990 +ATOM 2884 HB3 MET B 1 25.218 -7.829 7.589 +ATOM 2885 HA MET B 1 24.701 -8.444 5.384 +ATOM 2886 HG3 MET B 1 23.396 -5.746 6.710 +ATOM 2887 HG2 MET B 1 24.942 -5.860 6.199 +ATOM 2888 HE3 MET B 1 23.869 -6.804 9.588 +ATOM 2889 HE2 MET B 1 23.035 -5.413 9.788 +ATOM 2890 HE1 MET B 1 24.415 -5.665 10.624 +ATOM 2891 CA MET B 1 23.945 -8.378 6.027 +ATOM 2892 C MET B 1 23.552 -9.784 6.466 +ATOM 2893 O MET B 1 22.426 -10.224 6.216 +ATOM 2894 CB MET B 1 24.308 -7.545 7.260 +ATOM 2895 CG MET B 1 24.335 -6.044 7.010 +ATOM 2896 SD MET B 1 24.880 -5.074 8.442 +ATOM 2897 CE MET B 1 23.960 -5.811 9.737 +ATOM 2898 H2 MET B 1 22.543 -6.909 5.758 +ATOM 2899 H3 MET B 1 23.072 -7.569 4.359 +ATOM 2900 H1 MET B 1 22.027 -8.394 5.308 +ATOM 2901 N LYS B 2 24.471 -10.492 7.117 +ATOM 2902 HB2 LYS B 2 25.665 -11.896 9.022 +ATOM 2903 HB3 LYS B 2 25.161 -13.379 8.563 +ATOM 2905 HD2 LYS B 2 28.040 -12.644 8.832 +ATOM 2906 HD3 LYS B 2 27.536 -14.128 8.371 +ATOM 2907 HG3 LYS B 2 26.883 -11.683 7.002 +ATOM 2908 HG2 LYS B 2 26.378 -13.166 6.542 +ATOM 2909 HE3 LYS B 2 29.293 -12.451 6.838 +ATOM 2910 HE2 LYS B 2 28.789 -13.933 6.377 +ATOM 2911 HA LYS B 2 23.898 -12.403 6.802 +ATOM 2912 CA LYS B 2 24.178 -11.843 7.582 +ATOM 2913 C LYS B 2 23.032 -11.783 8.581 +ATOM 2914 O LYS B 2 23.028 -10.941 9.475 +ATOM 2915 CB LYS B 2 25.406 -12.463 8.238 +ATOM 2916 CG LYS B 2 26.621 -12.593 7.328 +ATOM 2917 CD LYS B 2 27.802 -13.218 8.047 +ATOM 2918 CE LYS B 2 29.017 -13.356 7.162 +ATOM 2919 NZ LYS B 2 30.144 -13.971 7.908 +ATOM 2920 HZ1 LYS B 2 30.965 -13.964 7.336 +ATOM 2921 HZ3 LYS B 2 30.316 -13.449 8.743 +ATOM 2922 HZ2 LYS B 2 29.912 -14.914 8.146 +ATOM 2923 H LYS B 2 25.376 -10.017 7.258 +ATOM 2924 N ALA B 3 22.065 -12.678 8.421 +ATOM 2925 HB2 ALA B 3 18.888 -13.126 9.022 +ATOM 2926 HB3 ALA B 3 19.839 -14.418 8.724 +ATOM 2927 HB1 ALA B 3 19.756 -13.200 7.642 +ATOM 2928 HA ALA B 3 20.646 -11.797 9.556 +ATOM 2930 CA ALA B 3 20.914 -12.732 9.311 +ATOM 2931 C ALA B 3 21.285 -13.481 10.587 +ATOM 2932 O ALA B 3 22.131 -14.374 10.565 +ATOM 2933 CB ALA B 3 19.747 -13.430 8.614 +ATOM 2934 H ALA B 3 22.199 -13.326 7.618 +ATOM 2935 N VAL B 4 20.650 -13.117 11.696 +ATOM 2936 HG22 VAL B 4 21.844 -11.454 14.854 +ATOM 2937 HG23 VAL B 4 20.565 -10.790 14.082 +ATOM 2939 HG13 VAL B 4 21.762 -13.540 15.653 +ATOM 2940 HG12 VAL B 4 20.462 -14.503 15.435 +ATOM 2941 HB VAL B 4 19.506 -12.746 14.090 +ATOM 2942 HG21 VAL B 4 21.757 -11.504 13.222 +ATOM 2943 HG11 VAL B 4 20.300 -13.076 16.212 +ATOM 2944 HA VAL B 4 21.903 -13.957 13.022 +ATOM 2945 CA VAL B 4 20.924 -13.765 12.970 +ATOM 2946 C VAL B 4 20.181 -15.096 13.015 +ATOM 2947 O VAL B 4 20.618 -16.050 13.654 +ATOM 2948 CB VAL B 4 20.491 -12.866 14.150 +ATOM 2949 CG1 VAL B 4 20.778 -13.555 15.475 +ATOM 2950 CG2 VAL B 4 21.229 -11.537 14.070 +ATOM 2951 H VAL B 4 19.962 -12.352 11.576 +ATOM 2952 N VAL B 5 19.052 -15.146 12.320 +ATOM 2953 HG22 VAL B 5 17.418 -15.291 15.099 +ATOM 2954 HG23 VAL B 5 18.755 -16.114 14.644 +ATOM 2956 HG13 VAL B 5 15.604 -17.481 12.547 +ATOM 2957 HG12 VAL B 5 15.776 -17.637 14.163 +ATOM 2958 HB VAL B 5 16.568 -15.541 13.157 +ATOM 2959 HG21 VAL B 5 17.483 -16.913 15.289 +ATOM 2960 HG11 VAL B 5 16.820 -18.385 13.156 +ATOM 2961 HA VAL B 5 18.828 -17.137 12.285 +ATOM 2962 CA VAL B 5 18.235 -16.348 12.235 +ATOM 2963 C VAL B 5 17.593 -16.329 10.846 +ATOM 2964 O VAL B 5 17.490 -15.272 10.231 +ATOM 2965 CB VAL B 5 17.169 -16.333 13.316 +ATOM 2966 CG1 VAL B 5 16.260 -17.571 13.293 +ATOM 2967 CG2 VAL B 5 17.759 -16.146 14.711 +ATOM 2968 H VAL B 5 18.801 -14.251 11.840 +ATOM 2969 N PRO B 6 17.165 -17.497 10.334 +ATOM 2970 HB2 PRO B 6 15.106 -19.090 9.295 +ATOM 2971 HB3 PRO B 6 16.080 -19.371 8.015 +ATOM 2972 HG3 PRO B 6 17.864 -19.897 9.374 +ATOM 2973 HD2 PRO B 6 16.387 -18.878 11.631 +ATOM 2974 HD3 PRO B 6 18.011 -18.966 11.485 +ATOM 2975 HA PRO B 6 17.208 -17.414 8.286 +ATOM 2976 HG2 PRO B 6 16.609 -20.620 10.129 +ATOM 2977 CA PRO B 6 16.536 -17.578 9.009 +ATOM 2978 C PRO B 6 15.388 -16.580 8.925 +ATOM 2979 O PRO B 6 14.576 -16.493 9.839 +ATOM 2980 CB PRO B 6 16.039 -19.018 8.947 +ATOM 2981 CG PRO B 6 16.998 -19.753 9.839 +ATOM 2982 CD PRO B 6 17.154 -18.812 11.000 +ATOM 2983 N THR B 7 15.311 -15.846 7.821 +ATOM 2985 HG23 THR B 7 14.645 -11.774 6.322 +ATOM 2986 HB THR B 7 15.825 -13.550 7.047 +ATOM 2988 HG21 THR B 7 13.399 -12.054 7.343 +ATOM 2989 HG22 THR B 7 13.588 -12.982 6.011 +ATOM 2990 HA THR B 7 13.690 -14.830 8.487 +ATOM 2991 CA THR B 7 14.269 -14.837 7.649 +ATOM 2992 C THR B 7 13.359 -15.085 6.447 +ATOM 2993 O THR B 7 12.245 -14.561 6.377 +ATOM 2994 CB THR B 7 14.933 -13.443 7.525 +ATOM 2995 OG1 THR B 7 15.183 -12.921 8.835 +ATOM 2996 CG2 THR B 7 14.078 -12.493 6.742 +ATOM 2997 H THR B 7 16.037 -16.046 7.109 +ATOM 2998 HG1 THR B 7 15.852 -13.495 9.319 +ATOM 2999 N GLY B 8 13.837 -15.878 5.499 +ATOM 3000 HA3 GLY B 8 13.641 -16.647 3.627 +ATOM 3001 HA2 GLY B 8 12.817 -15.256 3.853 +ATOM 3003 CA GLY B 8 13.052 -16.149 4.309 +ATOM 3004 C GLY B 8 11.776 -16.940 4.524 +ATOM 3005 O GLY B 8 11.799 -18.056 5.050 +ATOM 3006 H GLY B 8 14.774 -16.267 5.676 +ATOM 3007 N LYS B 9 10.651 -16.347 4.140 +ATOM 3008 HB2 LYS B 9 8.443 -15.276 4.866 +ATOM 3009 HB3 LYS B 9 7.482 -16.591 4.984 +ATOM 3011 HD2 LYS B 9 6.778 -16.109 7.217 +ATOM 3012 HD3 LYS B 9 7.847 -16.064 8.451 +ATOM 3013 HG3 LYS B 9 9.606 -15.869 6.775 +ATOM 3014 HG2 LYS B 9 8.865 -17.324 6.829 +ATOM 3015 HE3 LYS B 9 7.408 -13.954 6.552 +ATOM 3016 HE2 LYS B 9 8.560 -13.911 7.708 +ATOM 3017 HA LYS B 9 9.493 -17.926 4.592 +ATOM 3018 CA LYS B 9 9.363 -17.018 4.235 +ATOM 3019 C LYS B 9 8.873 -17.115 2.800 +ATOM 3020 O LYS B 9 8.416 -16.133 2.206 +ATOM 3021 CB LYS B 9 8.394 -16.231 5.120 +ATOM 3022 CG LYS B 9 8.742 -16.352 6.603 +ATOM 3023 CD LYS B 9 7.666 -15.770 7.516 +ATOM 3024 CE LYS B 9 7.648 -14.254 7.477 +ATOM 3025 NZ LYS B 9 6.659 -13.703 8.441 +ATOM 3026 HZ1 LYS B 9 7.142 -13.277 9.206 +ATOM 3027 HZ3 LYS B 9 6.092 -13.019 7.981 +ATOM 3028 HZ2 LYS B 9 6.080 -14.443 8.782 +ATOM 3029 H LYS B 9 10.770 -15.382 3.774 +ATOM 3030 N ILE B 10 8.998 -18.322 2.249 +ATOM 3031 HD11 ILE B 10 11.476 -18.308 -1.018 +ATOM 3032 HG23 ILE B 10 9.553 -19.070 -1.670 +ATOM 3033 HD12 ILE B 10 12.526 -18.160 0.224 +ATOM 3035 HD13 ILE B 10 11.054 -17.458 0.311 +ATOM 3036 HG13 ILE B 10 11.527 -20.292 0.269 +ATOM 3037 HG12 ILE B 10 11.111 -19.452 1.594 +ATOM 3038 HB ILE B 10 9.262 -20.592 0.738 +ATOM 3039 HG21 ILE B 10 8.301 -20.072 -1.348 +ATOM 3040 HG22 ILE B 10 9.806 -20.681 -1.542 +ATOM 3041 HA ILE B 10 8.800 -17.728 0.348 +ATOM 3042 CA ILE B 10 8.650 -18.608 0.861 +ATOM 3043 C ILE B 10 7.226 -19.037 0.573 +ATOM 3044 O ILE B 10 6.686 -19.922 1.235 +ATOM 3045 CB ILE B 10 9.532 -19.748 0.288 +ATOM 3046 CG1 ILE B 10 11.007 -19.492 0.593 +ATOM 3047 CG2 ILE B 10 9.275 -19.907 -1.202 +ATOM 3048 CD ILE B 10 11.555 -18.267 -0.016 +ATOM 3049 H ILE B 10 9.370 -19.053 2.903 +ATOM 3050 N TYR B 11 6.626 -18.405 -0.426 +ATOM 3051 HB2 TYR B 11 4.278 -17.077 -0.453 +ATOM 3052 HB3 TYR B 11 4.869 -17.117 -1.974 +ATOM 3058 HA TYR B 11 4.939 -19.449 -0.257 +ATOM 3059 CA TYR B 11 5.308 -18.811 -0.883 +ATOM 3060 C TYR B 11 5.692 -19.562 -2.158 +ATOM 3061 O TYR B 11 6.125 -18.946 -3.139 +ATOM 3062 CB TYR B 11 4.422 -17.629 -1.258 +ATOM 3063 CG TYR B 11 3.083 -18.093 -1.767 +ATOM 3064 CD1 TYR B 11 2.130 -18.614 -0.892 +ATOM 3065 CD2 TYR B 11 2.793 -18.087 -3.132 +ATOM 3066 CE1 TYR B 11 0.924 -19.122 -1.360 +ATOM 3067 CE2 TYR B 11 1.588 -18.593 -3.611 +ATOM 3068 CZ TYR B 11 0.660 -19.108 -2.715 +ATOM 3069 OH TYR B 11 -0.537 -19.604 -3.170 +ATOM 3070 HE1 TYR B 11 0.253 -19.494 -0.717 +ATOM 3071 HE2 TYR B 11 1.393 -18.586 -4.588 +ATOM 3072 H TYR B 11 7.163 -17.622 -0.838 +ATOM 3073 HD2 TYR B 11 3.458 -17.714 -3.773 +ATOM 3074 HD1 TYR B 11 2.317 -18.623 0.092 +ATOM 3075 HH TYR B 11 -0.714 -19.247 -4.086 +ATOM 3076 N LEU B 12 5.568 -20.884 -2.132 +ATOM 3077 HB2 LEU B 12 7.202 -22.876 -2.143 +ATOM 3078 HB3 LEU B 12 5.723 -23.537 -2.347 +ATOM 3079 HG LEU B 12 6.303 -24.329 -4.447 +ATOM 3080 HA LEU B 12 6.669 -21.231 -3.789 +ATOM 3081 HD11 LEU B 12 7.658 -22.510 -5.178 +ATOM 3082 HD12 LEU B 12 8.449 -23.921 -5.402 +ATOM 3083 HD13 LEU B 12 8.829 -22.963 -4.135 +ATOM 3085 HD21 LEU B 12 8.390 -24.911 -2.549 +ATOM 3086 HD23 LEU B 12 8.035 -25.843 -3.841 +ATOM 3087 HD22 LEU B 12 6.955 -25.686 -2.627 +ATOM 3088 CA LEU B 12 5.933 -21.701 -3.283 +ATOM 3089 C LEU B 12 4.754 -21.899 -4.221 +ATOM 3090 O LEU B 12 3.937 -22.810 -4.040 +ATOM 3091 CB LEU B 12 6.472 -23.056 -2.806 +ATOM 3092 CG LEU B 12 7.044 -24.008 -3.862 +ATOM 3093 CD1 LEU B 12 8.087 -23.287 -4.720 +ATOM 3094 CD2 LEU B 12 7.660 -25.218 -3.158 +ATOM 3095 H LEU B 12 5.199 -21.273 -1.246 +ATOM 3096 N GLY B 13 4.675 -21.038 -5.229 +ATOM 3097 HA3 GLY B 13 3.400 -20.185 -6.550 +ATOM 3098 HA2 GLY B 13 2.751 -21.431 -5.719 +ATOM 3100 CA GLY B 13 3.589 -21.109 -6.184 +ATOM 3101 C GLY B 13 3.917 -22.043 -7.327 +ATOM 3102 O GLY B 13 5.031 -22.026 -7.858 +ATOM 3103 H GLY B 13 5.435 -20.337 -5.267 +ATOM 3104 N SER B 14 2.944 -22.858 -7.716 +ATOM 3106 HB2 SER B 14 5.112 -24.409 -8.438 +ATOM 3107 HB3 SER B 14 4.022 -25.154 -7.479 +ATOM 3108 HA SER B 14 3.492 -23.282 -9.607 +ATOM 3110 CA SER B 14 3.162 -23.805 -8.796 +ATOM 3111 C SER B 14 1.919 -24.562 -9.205 +ATOM 3112 O SER B 14 1.033 -24.810 -8.389 +ATOM 3113 CB SER B 14 4.218 -24.833 -8.396 +ATOM 3114 OG SER B 14 4.183 -25.932 -9.289 +ATOM 3115 H SER B 14 2.055 -22.761 -7.202 +ATOM 3116 HG SER B 14 3.249 -26.282 -9.350 +ATOM 3117 N PRO B 15 1.837 -24.939 -10.489 +ATOM 3118 HB2 PRO B 15 1.403 -26.521 -12.794 +ATOM 3119 HB3 PRO B 15 0.047 -25.636 -13.003 +ATOM 3120 HG3 PRO B 15 1.185 -23.656 -12.721 +ATOM 3121 HD2 PRO B 15 3.440 -25.166 -11.742 +ATOM 3122 HD3 PRO B 15 3.094 -23.606 -11.405 +ATOM 3123 HA PRO B 15 -0.164 -25.269 -10.739 +ATOM 3124 HG2 PRO B 15 2.228 -24.538 -13.615 +ATOM 3125 CA PRO B 15 0.685 -25.692 -10.999 +ATOM 3126 C PRO B 15 0.811 -27.093 -10.404 +ATOM 3127 O PRO B 15 1.881 -27.458 -9.910 +ATOM 3128 CB PRO B 15 0.912 -25.700 -12.512 +ATOM 3129 CG PRO B 15 1.751 -24.470 -12.748 +ATOM 3130 CD PRO B 15 2.712 -24.506 -11.592 +ATOM 3131 N PHE B 16 -0.259 -27.878 -10.442 +ATOM 3132 HB2 PHE B 16 -0.613 -28.278 -8.111 +ATOM 3133 HB3 PHE B 16 -1.602 -29.538 -8.431 +ATOM 3139 HA PHE B 16 0.791 -29.504 -9.926 +ATOM 3141 CA PHE B 16 -0.180 -29.224 -9.890 +ATOM 3142 C PHE B 16 -0.958 -30.249 -10.728 +ATOM 3143 O PHE B 16 -1.346 -29.968 -11.868 +ATOM 3144 CB PHE B 16 -0.669 -29.209 -8.439 +ATOM 3145 CG PHE B 16 0.138 -30.077 -7.515 +ATOM 3146 CD1 PHE B 16 1.521 -29.956 -7.457 +ATOM 3147 CD2 PHE B 16 -0.484 -31.008 -6.690 +ATOM 3148 CE1 PHE B 16 2.276 -30.745 -6.596 +ATOM 3149 CE2 PHE B 16 0.263 -31.804 -5.823 +ATOM 3150 CZ PHE B 16 1.646 -31.671 -5.778 +ATOM 3151 HZ PHE B 16 2.186 -32.239 -5.159 +ATOM 3152 HE1 PHE B 16 3.276 -30.639 -6.574 +ATOM 3153 HE2 PHE B 16 -0.207 -32.476 -5.232 +ATOM 3154 H PHE B 16 -1.097 -27.475 -10.870 +ATOM 3155 HD2 PHE B 16 -1.478 -31.108 -6.717 +ATOM 3156 HD1 PHE B 16 1.985 -29.292 -8.040 +ATOM 3157 N TYR B 17 -1.163 -31.441 -10.172 +ATOM 3158 HB2 TYR B 17 -3.264 -32.253 -12.379 +ATOM 3159 HB3 TYR B 17 -3.949 -32.412 -10.905 +ATOM 3165 HA TYR B 17 -2.078 -33.238 -10.192 +ATOM 3166 CA TYR B 17 -1.880 -32.508 -10.859 +ATOM 3167 C TYR B 17 -1.036 -33.107 -11.979 +ATOM 3168 O TYR B 17 -1.002 -34.330 -12.153 +ATOM 3169 CB TYR B 17 -3.206 -31.990 -11.419 +ATOM 3170 CG TYR B 17 -3.364 -30.488 -11.329 +ATOM 3171 CD1 TYR B 17 -3.664 -29.876 -10.119 +ATOM 3172 CD2 TYR B 17 -3.213 -29.689 -12.454 +ATOM 3173 CE1 TYR B 17 -3.810 -28.506 -10.028 +ATOM 3174 CE2 TYR B 17 -3.356 -28.316 -12.383 +ATOM 3175 CZ TYR B 17 -3.653 -27.727 -11.169 +ATOM 3176 OH TYR B 17 -3.797 -26.361 -11.086 +ATOM 3177 HE1 TYR B 17 -4.025 -28.073 -9.153 +ATOM 3178 HE2 TYR B 17 -3.246 -27.753 -13.202 +ATOM 3179 H TYR B 17 -0.769 -31.543 -9.212 +ATOM 3180 HD2 TYR B 17 -2.995 -30.116 -13.333 +ATOM 3181 HD1 TYR B 17 -3.777 -30.440 -9.296 +ATOM 3182 HH TYR B 17 -3.435 -25.942 -11.917 +ATOM 3183 N SER B 18 -0.361 -32.255 -12.748 +ATOM 3185 HB2 SER B 18 1.232 -31.881 -15.629 +ATOM 3186 HB3 SER B 18 -0.100 -31.082 -15.128 +ATOM 3187 HA SER B 18 -0.178 -33.386 -14.398 +ATOM 3189 CA SER B 18 0.374 -32.709 -13.932 +ATOM 3190 C SER B 18 1.641 -33.394 -13.429 +ATOM 3191 O SER B 18 2.302 -32.917 -12.508 +ATOM 3192 CB SER B 18 0.740 -31.536 -14.830 +ATOM 3193 OG SER B 18 1.557 -30.591 -14.163 +ATOM 3194 H SER B 18 -0.399 -31.266 -12.444 +ATOM 3195 HG SER B 18 1.027 -29.765 -13.975 +ATOM 3196 N ASP B 19 1.969 -34.515 -14.056 +ATOM 3197 HB2 ASP B 19 2.552 -36.905 -14.884 +ATOM 3198 HB3 ASP B 19 3.578 -35.885 -15.640 +ATOM 3199 HA ASP B 19 2.926 -35.779 -12.820 +ATOM 3201 CA ASP B 19 3.137 -35.313 -13.704 +ATOM 3202 C ASP B 19 4.419 -34.513 -13.485 +ATOM 3203 O ASP B 19 4.980 -34.516 -12.393 +ATOM 3204 CB ASP B 19 3.379 -36.363 -14.793 +ATOM 3205 CG ASP B 19 4.536 -37.287 -14.468 +ATOM 3206 OD1 ASP B 19 5.672 -36.795 -14.303 +ATOM 3207 OD2 ASP B 19 4.307 -38.512 -14.381 +ATOM 3208 H ASP B 19 1.314 -34.781 -14.831 +ATOM 3209 N ALA B 20 4.881 -33.841 -14.532 +ATOM 3210 HB2 ALA B 20 7.236 -33.029 -16.227 +ATOM 3211 HB3 ALA B 20 6.687 -31.555 -15.792 +ATOM 3212 HB1 ALA B 20 5.669 -32.640 -16.463 +ATOM 3213 HA ALA B 20 6.875 -33.681 -14.202 +ATOM 3215 CA ALA B 20 6.114 -33.062 -14.469 +ATOM 3216 C ALA B 20 6.055 -31.913 -13.464 +ATOM 3217 O ALA B 20 7.061 -31.566 -12.836 +ATOM 3218 CB ALA B 20 6.457 -32.524 -15.861 +ATOM 3219 H ALA B 20 4.297 -33.916 -15.390 +ATOM 3220 N GLN B 21 4.875 -31.329 -13.312 +ATOM 3223 HB2 GLN B 21 2.615 -30.210 -12.465 +ATOM 3224 HB3 GLN B 21 3.244 -28.761 -12.051 +ATOM 3226 HG3 GLN B 21 3.268 -29.854 -14.701 +ATOM 3227 HA GLN B 21 5.427 -29.541 -12.569 +ATOM 3228 HG2 GLN B 21 3.891 -28.402 -14.286 +ATOM 3229 CA GLN B 21 4.690 -30.212 -12.396 +ATOM 3230 C GLN B 21 4.790 -30.644 -10.937 +ATOM 3231 O GLN B 21 5.297 -29.902 -10.101 +ATOM 3232 CB GLN B 21 3.340 -29.550 -12.660 +ATOM 3233 CG GLN B 21 3.175 -29.071 -14.086 +ATOM 3234 CD GLN B 21 1.832 -28.426 -14.321 +ATOM 3235 H GLN B 21 4.110 -31.728 -13.890 +ATOM 3236 HE22 GLN B 21 2.637 -27.254 -15.757 +ATOM 3237 OE1 GLN B 21 0.847 -28.775 -13.673 +ATOM 3238 NE2 GLN B 21 1.778 -27.491 -15.263 +ATOM 3239 HE21 GLN B 21 0.901 -27.022 -15.486 +ATOM 3240 N ARG B 22 4.304 -31.842 -10.626 +ATOM 3241 HB2 ARG B 22 3.832 -34.249 -9.807 +ATOM 3242 HB3 ARG B 22 3.722 -33.984 -8.200 +ATOM 3245 HD2 ARG B 22 1.388 -35.277 -9.625 +ATOM 3246 HD3 ARG B 22 1.647 -34.986 -8.039 +ATOM 3250 HG2 ARG B 22 1.780 -32.642 -8.629 +ATOM 3252 HA ARG B 22 4.023 -31.630 -8.640 +ATOM 3253 HG3 ARG B 22 1.849 -33.131 -10.185 +ATOM 3254 CA ARG B 22 4.373 -32.334 -9.257 +ATOM 3255 C ARG B 22 5.826 -32.612 -8.910 +ATOM 3256 O ARG B 22 6.290 -32.303 -7.811 +ATOM 3257 CB ARG B 22 3.548 -33.608 -9.103 +ATOM 3258 CG ARG B 22 2.062 -33.376 -9.242 +ATOM 3259 CD ARG B 22 1.281 -34.617 -8.888 +ATOM 3260 NE ARG B 22 -0.135 -34.320 -8.711 +ATOM 3261 CZ ARG B 22 -1.012 -35.167 -8.185 +ATOM 3262 NH1 ARG B 22 -0.617 -36.370 -7.787 +ATOM 3263 NH2 ARG B 22 -2.283 -34.809 -8.045 +ATOM 3264 HE ARG B 22 -0.469 -33.418 -9.006 +ATOM 3265 HH22 ARG B 22 -2.949 -35.447 -7.668 +ATOM 3266 HH21 ARG B 22 -2.575 -33.889 -8.320 +ATOM 3267 H ARG B 22 3.891 -32.369 -11.409 +ATOM 3268 HH12 ARG B 22 -1.297 -37.013 -7.405 +ATOM 3269 HH11 ARG B 22 0.337 -36.640 -7.860 +ATOM 3270 N GLU B 23 6.536 -33.192 -9.870 +ATOM 3271 HB2 GLU B 23 8.042 -35.087 -11.051 +ATOM 3272 HB3 GLU B 23 8.159 -33.624 -11.765 +ATOM 3274 HG3 GLU B 23 10.245 -34.961 -10.388 +ATOM 3275 HA GLU B 23 8.067 -34.170 -8.966 +ATOM 3276 HG2 GLU B 23 10.368 -33.467 -11.034 +ATOM 3277 CA GLU B 23 7.945 -33.519 -9.720 +ATOM 3278 C GLU B 23 8.751 -32.254 -9.431 +ATOM 3279 O GLU B 23 9.615 -32.242 -8.552 +ATOM 3280 CB GLU B 23 8.448 -34.186 -11.005 +ATOM 3281 CG GLU B 23 9.953 -34.353 -11.100 +ATOM 3282 CD GLU B 23 10.381 -34.962 -12.425 +ATOM 3283 OE1 GLU B 23 9.959 -34.446 -13.483 +ATOM 3284 OE2 GLU B 23 11.143 -35.952 -12.411 +ATOM 3285 H GLU B 23 5.994 -33.393 -10.743 +ATOM 3286 N ARG B 24 8.472 -31.196 -10.186 +ATOM 3287 HB2 ARG B 24 7.661 -28.815 -10.882 +ATOM 3288 HB3 ARG B 24 9.077 -28.010 -10.781 +ATOM 3291 HD2 ARG B 24 7.119 -28.564 -13.150 +ATOM 3292 HD3 ARG B 24 8.281 -27.419 -13.207 +ATOM 3296 HG2 ARG B 24 9.894 -29.015 -12.646 +ATOM 3298 HA ARG B 24 10.148 -30.069 -10.131 +ATOM 3299 HG3 ARG B 24 8.744 -30.174 -12.613 +ATOM 3300 CA ARG B 24 9.169 -29.923 -10.001 +ATOM 3301 C ARG B 24 8.929 -29.436 -8.579 +ATOM 3302 O ARG B 24 9.865 -29.065 -7.873 +ATOM 3303 CB ARG B 24 8.649 -28.884 -10.993 +ATOM 3304 CG ARG B 24 8.941 -29.214 -12.442 +ATOM 3305 CD ARG B 24 8.074 -28.381 -13.372 +ATOM 3306 NE ARG B 24 8.313 -28.693 -14.775 +ATOM 3307 CZ ARG B 24 7.522 -28.300 -15.768 +ATOM 3308 NH1 ARG B 24 6.436 -27.581 -15.512 +ATOM 3309 NH2 ARG B 24 7.816 -28.623 -17.021 +ATOM 3310 HE ARG B 24 9.125 -29.239 -15.007 +ATOM 3311 HH22 ARG B 24 7.217 -28.347 -17.767 +ATOM 3312 HH21 ARG B 24 8.649 -29.148 -17.219 +ATOM 3313 H ARG B 24 7.737 -31.347 -10.899 +ATOM 3314 HH12 ARG B 24 5.834 -27.305 -16.274 +ATOM 3315 HH11 ARG B 24 6.215 -27.313 -14.580 +ATOM 3316 N ALA B 25 7.665 -29.446 -8.172 +ATOM 3317 HB2 ALA B 25 5.325 -29.197 -7.532 +ATOM 3318 HB3 ALA B 25 5.421 -28.429 -6.096 +ATOM 3319 HB1 ALA B 25 5.595 -30.049 -6.168 +ATOM 3320 HA ALA B 25 7.515 -28.046 -6.722 +ATOM 3322 CA ALA B 25 7.281 -29.017 -6.832 +ATOM 3323 C ALA B 25 8.038 -29.822 -5.782 +ATOM 3324 O ALA B 25 8.623 -29.259 -4.860 +ATOM 3325 CB ALA B 25 5.772 -29.188 -6.640 +ATOM 3326 H ALA B 25 6.982 -29.782 -8.882 +ATOM 3327 N ALA B 26 8.037 -31.142 -5.934 +ATOM 3328 HB2 ALA B 26 7.641 -33.584 -5.828 +ATOM 3329 HB3 ALA B 26 8.592 -34.055 -4.588 +ATOM 3330 HB1 ALA B 26 9.252 -33.731 -6.045 +ATOM 3331 HA ALA B 26 8.309 -31.894 -4.074 +ATOM 3333 CA ALA B 26 8.724 -32.016 -4.988 +ATOM 3334 C ALA B 26 10.211 -31.690 -4.892 +ATOM 3335 O ALA B 26 10.775 -31.628 -3.799 +ATOM 3336 CB ALA B 26 8.536 -33.471 -5.397 +ATOM 3337 H ALA B 26 7.519 -31.488 -6.762 +ATOM 3338 N LYS B 27 10.846 -31.489 -6.040 +ATOM 3339 HB2 LYS B 27 12.535 -32.147 -7.882 +ATOM 3340 HB3 LYS B 27 12.343 -30.533 -8.032 +ATOM 3342 HD2 LYS B 27 14.504 -32.200 -9.368 +ATOM 3343 HD3 LYS B 27 14.225 -30.616 -9.648 +ATOM 3344 HG3 LYS B 27 14.747 -31.777 -7.074 +ATOM 3345 HG2 LYS B 27 14.546 -30.177 -7.332 +ATOM 3346 HE3 LYS B 27 16.714 -31.714 -8.723 +ATOM 3347 HE2 LYS B 27 16.439 -30.119 -8.943 +ATOM 3348 HA LYS B 27 12.764 -31.874 -5.523 +ATOM 3349 CA LYS B 27 12.269 -31.185 -6.068 +ATOM 3350 C LYS B 27 12.551 -29.803 -5.474 +ATOM 3351 O LYS B 27 13.567 -29.598 -4.811 +ATOM 3352 CB LYS B 27 12.788 -31.257 -7.503 +ATOM 3353 CG LYS B 27 14.290 -31.091 -7.634 +ATOM 3354 CD LYS B 27 14.719 -31.270 -9.081 +ATOM 3355 CE LYS B 27 16.210 -31.039 -9.265 +ATOM 3356 NZ LYS B 27 16.603 -31.169 -10.696 +ATOM 3357 HZ1 LYS B 27 16.299 -32.055 -11.043 +ATOM 3358 HZ3 LYS B 27 16.175 -30.437 -11.225 +ATOM 3359 HZ2 LYS B 27 17.597 -31.101 -10.774 +ATOM 3360 H LYS B 27 10.257 -31.565 -6.888 +ATOM 3361 N ALA B 28 11.645 -28.861 -5.716 +ATOM 3362 HB2 ALA B 28 10.917 -25.720 -5.829 +ATOM 3363 HB3 ALA B 28 9.917 -26.634 -4.919 +ATOM 3364 HB1 ALA B 28 10.207 -27.041 -6.472 +ATOM 3365 HA ALA B 28 12.639 -27.109 -5.554 +ATOM 3367 CA ALA B 28 11.789 -27.504 -5.199 +ATOM 3368 C ALA B 28 11.869 -27.540 -3.675 +ATOM 3369 O ALA B 28 12.735 -26.910 -3.069 +ATOM 3370 CB ALA B 28 10.605 -26.651 -5.643 +ATOM 3371 H ALA B 28 10.839 -29.170 -6.295 +ATOM 3372 N LYS B 29 10.959 -28.287 -3.059 +ATOM 3373 HB2 LYS B 29 9.952 -30.224 -1.690 +ATOM 3374 HB3 LYS B 29 9.958 -29.560 -0.198 +ATOM 3376 HD2 LYS B 29 7.571 -30.725 -1.286 +ATOM 3377 HD3 LYS B 29 7.612 -29.944 0.148 +ATOM 3378 HG3 LYS B 29 8.278 -28.757 -2.374 +ATOM 3379 HG2 LYS B 29 8.332 -27.986 -0.935 +ATOM 3380 HE3 LYS B 29 5.858 -29.277 -2.015 +ATOM 3381 HE2 LYS B 29 5.889 -28.522 -0.567 +ATOM 3382 HA LYS B 29 10.741 -27.503 -1.207 +ATOM 3383 CA LYS B 29 10.936 -28.409 -1.608 +ATOM 3384 C LYS B 29 12.271 -28.902 -1.072 +ATOM 3385 O LYS B 29 12.822 -28.325 -0.135 +ATOM 3386 CB LYS B 29 9.840 -29.373 -1.175 +ATOM 3387 CG LYS B 29 8.442 -28.858 -1.399 +ATOM 3388 CD LYS B 29 7.446 -29.846 -0.831 +ATOM 3389 CE LYS B 29 6.030 -29.385 -1.041 +ATOM 3390 NZ LYS B 29 5.104 -30.403 -0.490 +ATOM 3391 HZ1 LYS B 29 4.255 -29.961 -0.200 +ATOM 3392 HZ3 LYS B 29 4.900 -31.085 -1.193 +ATOM 3393 HZ2 LYS B 29 5.530 -30.853 0.296 +ATOM 3394 H LYS B 29 10.285 -28.762 -3.687 +ATOM 3395 N GLU B 30 12.783 -29.980 -1.660 +ATOM 3396 HB2 GLU B 30 14.483 -31.346 -3.076 +ATOM 3397 HB3 GLU B 30 15.395 -31.966 -1.872 +ATOM 3399 HG3 GLU B 30 12.710 -32.664 -2.446 +ATOM 3400 HA GLU B 30 13.982 -30.892 -0.299 +ATOM 3401 HG2 GLU B 30 13.563 -33.237 -1.177 +ATOM 3402 CA GLU B 30 14.062 -30.536 -1.232 +ATOM 3403 C GLU B 30 15.129 -29.451 -1.274 +ATOM 3404 O GLU B 30 15.828 -29.212 -0.289 +ATOM 3405 CB GLU B 30 14.488 -31.686 -2.147 +ATOM 3406 CG GLU B 30 13.594 -32.911 -2.101 +ATOM 3407 CD GLU B 30 14.126 -34.037 -2.968 +ATOM 3408 OE1 GLU B 30 15.268 -34.482 -2.724 +ATOM 3409 OE2 GLU B 30 13.406 -34.474 -3.894 +ATOM 3410 H GLU B 30 12.211 -30.377 -2.425 +ATOM 3411 N LEU B 31 15.252 -28.803 -2.430 +ATOM 3412 HB2 LEU B 31 15.117 -26.996 -4.197 +ATOM 3413 HB3 LEU B 31 16.583 -26.290 -4.054 +ATOM 3414 HG LEU B 31 16.215 -28.932 -5.099 +ATOM 3415 HA LEU B 31 17.158 -28.134 -2.538 +ATOM 3416 HD11 LEU B 31 15.253 -27.349 -6.599 +ATOM 3417 HD12 LEU B 31 16.602 -27.994 -7.257 +ATOM 3418 HD13 LEU B 31 16.649 -26.501 -6.598 +ATOM 3420 HD21 LEU B 31 18.546 -27.241 -5.101 +ATOM 3421 HD23 LEU B 31 18.478 -28.715 -5.797 +ATOM 3422 HD22 LEU B 31 18.357 -28.572 -4.176 +ATOM 3423 CA LEU B 31 16.232 -27.738 -2.621 +ATOM 3424 C LEU B 31 16.092 -26.630 -1.575 +ATOM 3425 O LEU B 31 17.075 -26.219 -0.954 +ATOM 3426 CB LEU B 31 16.085 -27.148 -4.029 +ATOM 3427 CG LEU B 31 16.616 -28.020 -5.176 +ATOM 3428 CD1 LEU B 31 16.249 -27.415 -6.521 +ATOM 3429 CD2 LEU B 31 18.128 -28.148 -5.052 +ATOM 3430 H LEU B 31 14.598 -29.118 -3.176 +ATOM 3431 N LEU B 32 14.867 -26.154 -1.383 +ATOM 3432 HB2 LEU B 32 12.569 -25.437 -0.433 +ATOM 3433 HB3 LEU B 32 12.969 -23.962 0.142 +ATOM 3434 HG LEU B 32 13.126 -24.634 -2.625 +ATOM 3435 HA LEU B 32 15.183 -24.294 -0.657 +ATOM 3436 HD11 LEU B 32 10.844 -24.712 -1.951 +ATOM 3437 HD12 LEU B 32 11.094 -23.422 -2.922 +ATOM 3438 HD13 LEU B 32 10.984 -23.219 -1.305 +ATOM 3440 HD21 LEU B 32 13.267 -22.075 -1.331 +ATOM 3441 HD23 LEU B 32 13.327 -22.297 -2.947 +ATOM 3442 HD22 LEU B 32 14.531 -22.862 -2.000 +ATOM 3443 CA LEU B 32 14.600 -25.086 -0.426 +ATOM 3444 C LEU B 32 14.917 -25.512 1.004 +ATOM 3445 O LEU B 32 15.496 -24.746 1.777 +ATOM 3446 CB LEU B 32 13.138 -24.643 -0.545 +ATOM 3447 CG LEU B 32 12.804 -24.023 -1.905 +ATOM 3448 CD1 LEU B 32 11.309 -23.828 -2.031 +ATOM 3449 CD2 LEU B 32 13.546 -22.701 -2.059 +ATOM 3450 H LEU B 32 14.129 -26.600 -1.963 +ATOM 3451 N ALA B 33 14.543 -26.739 1.352 +ATOM 3452 HB2 ALA B 33 14.574 -29.079 3.675 +ATOM 3453 HB3 ALA B 33 14.541 -29.223 2.050 +ATOM 3454 HB1 ALA B 33 13.245 -28.629 2.843 +ATOM 3455 HA ALA B 33 14.361 -26.664 3.363 +ATOM 3457 CA ALA B 33 14.806 -27.259 2.689 +ATOM 3458 C ALA B 33 16.308 -27.262 2.960 +ATOM 3459 O ALA B 33 16.741 -27.313 4.108 +ATOM 3460 CB ALA B 33 14.243 -28.669 2.826 +ATOM 3461 H ALA B 33 14.062 -27.278 0.611 +ATOM 3462 N LYS B 34 17.102 -27.202 1.896 +ATOM 3463 HB2 LYS B 34 18.887 -27.433 0.013 +ATOM 3464 HB3 LYS B 34 20.211 -27.725 0.922 +ATOM 3466 HD2 LYS B 34 19.378 -29.584 -1.281 +ATOM 3467 HD3 LYS B 34 20.701 -29.733 -0.336 +ATOM 3468 HG3 LYS B 34 17.992 -29.524 0.598 +ATOM 3469 HG2 LYS B 34 19.264 -29.812 1.581 +ATOM 3470 HE3 LYS B 34 19.929 -31.872 0.380 +ATOM 3471 HE2 LYS B 34 20.207 -31.830 -1.228 +ATOM 3472 HA LYS B 34 18.800 -27.685 2.885 +ATOM 3473 CA LYS B 34 18.552 -27.185 2.046 +ATOM 3474 C LYS B 34 19.076 -25.755 2.158 +ATOM 3475 O LYS B 34 20.278 -25.537 2.327 +ATOM 3476 CB LYS B 34 19.222 -27.871 0.849 +ATOM 3477 CG LYS B 34 18.966 -29.367 0.740 +ATOM 3478 CD LYS B 34 19.737 -29.965 -0.433 +ATOM 3479 CE LYS B 34 19.609 -31.485 -0.494 +ATOM 3480 NZ LYS B 34 18.213 -31.944 -0.747 +ATOM 3481 HZ1 LYS B 34 17.797 -32.226 0.116 +ATOM 3482 HZ3 LYS B 34 17.686 -31.194 -1.145 +ATOM 3483 HZ2 LYS B 34 18.229 -32.716 -1.381 +ATOM 3484 H LYS B 34 16.617 -27.170 0.985 +ATOM 3485 N ASN B 35 18.178 -24.778 2.066 +ATOM 3488 HB2 ASN B 35 17.578 -23.064 0.355 +ATOM 3489 HB3 ASN B 35 16.880 -22.337 1.641 +ATOM 3491 HA ASN B 35 19.568 -23.349 1.832 +ATOM 3492 CA ASN B 35 18.598 -23.384 2.128 +ATOM 3493 C ASN B 35 18.548 -22.800 3.542 +ATOM 3494 O ASN B 35 17.470 -22.635 4.117 +ATOM 3495 CB ASN B 35 17.742 -22.538 1.184 +ATOM 3496 CG ASN B 35 18.414 -21.242 0.815 +ATOM 3497 H ASN B 35 17.202 -25.083 1.952 +ATOM 3498 OD1 ASN B 35 18.916 -20.524 1.686 +ATOM 3499 ND2 ASN B 35 18.436 -20.930 -0.479 +ATOM 3500 HD22 ASN B 35 18.872 -20.085 -0.788 +ATOM 3501 HD21 ASN B 35 18.012 -21.545 -1.147 +ATOM 3502 N PRO B 36 19.725 -22.455 4.105 +ATOM 3503 HB2 PRO B 36 21.714 -20.804 5.430 +ATOM 3504 HB3 PRO B 36 21.727 -22.040 6.497 +ATOM 3505 HG3 PRO B 36 22.010 -23.600 4.858 +ATOM 3506 HD2 PRO B 36 21.168 -21.670 2.886 +ATOM 3507 HD3 PRO B 36 21.043 -23.295 2.784 +ATOM 3508 HA PRO B 36 19.603 -22.559 6.160 +ATOM 3509 HG2 PRO B 36 22.897 -22.365 4.263 +ATOM 3510 CA PRO B 36 19.906 -21.885 5.449 +ATOM 3511 C PRO B 36 19.231 -20.531 5.682 +ATOM 3512 O PRO B 36 19.071 -20.108 6.828 +ATOM 3513 CB PRO B 36 21.429 -21.754 5.583 +ATOM 3514 CG PRO B 36 21.978 -22.655 4.531 +ATOM 3515 CD PRO B 36 21.014 -22.510 3.396 +ATOM 3516 N SER B 37 18.863 -19.843 4.605 +ATOM 3518 HB2 SER B 37 18.251 -16.736 3.682 +ATOM 3519 HB3 SER B 37 19.547 -17.676 3.360 +ATOM 3520 HA SER B 37 18.616 -18.088 5.565 +ATOM 3522 CA SER B 37 18.243 -18.526 4.734 +ATOM 3523 C SER B 37 16.736 -18.621 4.890 +ATOM 3524 O SER B 37 16.074 -17.635 5.204 +ATOM 3525 CB SER B 37 18.565 -17.663 3.512 +ATOM 3526 OG SER B 37 17.912 -18.169 2.358 +ATOM 3527 H SER B 37 19.047 -20.305 3.701 +ATOM 3528 HG SER B 37 18.394 -18.981 2.033 +ATOM 3529 N ILE B 38 16.204 -19.818 4.679 +ATOM 3530 HD11 ILE B 38 14.767 -22.597 1.438 +ATOM 3531 HG23 ILE B 38 12.352 -20.671 3.728 +ATOM 3532 HD12 ILE B 38 14.550 -21.365 0.390 +ATOM 3534 HD13 ILE B 38 13.307 -21.876 1.317 +ATOM 3535 HG13 ILE B 38 15.685 -20.591 2.306 +ATOM 3536 HG12 ILE B 38 14.237 -19.868 2.185 +ATOM 3537 HB ILE B 38 14.900 -21.976 4.008 +ATOM 3538 HG21 ILE B 38 12.703 -21.767 4.890 +ATOM 3539 HG22 ILE B 38 12.640 -22.229 3.323 +ATOM 3540 HA ILE B 38 14.326 -19.177 4.508 +ATOM 3541 CA ILE B 38 14.775 -20.051 4.766 +ATOM 3542 C ILE B 38 14.294 -20.383 6.173 +ATOM 3543 O ILE B 38 14.851 -21.241 6.852 +ATOM 3544 CB ILE B 38 14.361 -21.176 3.797 +ATOM 3545 CG1 ILE B 38 14.694 -20.742 2.364 +ATOM 3546 CG2 ILE B 38 12.881 -21.489 3.948 +ATOM 3547 CD ILE B 38 14.294 -21.733 1.281 +ATOM 3548 H ILE B 38 16.895 -20.564 4.449 +ATOM 3549 N ALA B 39 13.259 -19.679 6.612 +ATOM 3550 HB2 ALA B 39 11.496 -18.661 9.075 +ATOM 3551 HB3 ALA B 39 12.354 -17.862 7.940 +ATOM 3552 HB1 ALA B 39 13.091 -18.395 9.295 +ATOM 3553 HA ALA B 39 13.349 -20.443 8.470 +ATOM 3555 CA ALA B 39 12.699 -19.916 7.928 +ATOM 3556 C ALA B 39 11.434 -20.732 7.752 +ATOM 3557 O ALA B 39 11.062 -21.512 8.624 +ATOM 3558 CB ALA B 39 12.383 -18.595 8.619 +ATOM 3559 H ALA B 39 12.900 -18.968 5.950 +ATOM 3560 N HIE B 40 10.780 -20.564 6.610 +ATOM 3563 HB2 HIE B 40 8.646 -20.731 8.161 +ATOM 3564 HB3 HIE B 40 8.337 -19.684 6.946 +ATOM 3565 HA HIE B 40 9.665 -22.245 6.667 +ATOM 3567 CA HIE B 40 9.544 -21.284 6.358 +ATOM 3568 C HIE B 40 9.158 -21.305 4.890 +ATOM 3569 O HIE B 40 9.384 -20.340 4.156 +ATOM 3570 CB HIE B 40 8.412 -20.661 7.183 +ATOM 3571 CG HIE B 40 7.076 -21.300 6.971 +ATOM 3572 H HIE B 40 11.211 -19.904 5.946 +ATOM 3573 CD2 HIE B 40 6.513 -22.399 7.529 +ATOM 3574 HE2 HIE B 40 4.601 -23.256 7.211 +ATOM 3575 HE1 HIE B 40 4.228 -21.409 5.589 +ATOM 3576 CE1 HIE B 40 5.055 -21.553 6.125 +ATOM 3577 ND1 HIE B 40 6.138 -20.795 6.096 +ATOM 3578 NE2 HIE B 40 5.256 -22.533 6.988 +ATOM 3579 HD2 HIE B 40 6.930 -22.999 8.206 +ATOM 3580 N VAL B 41 8.578 -22.423 4.473 +ATOM 3581 HG22 VAL B 41 10.593 -22.808 1.461 +ATOM 3582 HG23 VAL B 41 10.969 -24.112 2.372 +ATOM 3584 HG13 VAL B 41 8.679 -24.749 0.605 +ATOM 3585 HG12 VAL B 41 8.723 -23.134 0.371 +ATOM 3586 HB VAL B 41 8.810 -24.532 2.852 +ATOM 3587 HG21 VAL B 41 10.616 -22.688 3.092 +ATOM 3588 HG11 VAL B 41 7.386 -23.833 0.994 +ATOM 3589 HA VAL B 41 8.187 -21.709 2.639 +ATOM 3590 CA VAL B 41 8.125 -22.593 3.107 +ATOM 3591 C VAL B 41 6.663 -23.020 3.110 +ATOM 3592 O VAL B 41 6.291 -23.982 3.785 +ATOM 3593 CB VAL B 41 8.940 -23.676 2.368 +ATOM 3594 CG1 VAL B 41 8.385 -23.864 0.966 +ATOM 3595 CG2 VAL B 41 10.404 -23.288 2.319 +ATOM 3596 H VAL B 41 8.479 -23.158 5.207 +ATOM 3597 N PHE B 42 5.835 -22.296 2.366 +ATOM 3598 HB2 PHE B 42 3.704 -21.170 3.530 +ATOM 3599 HB3 PHE B 42 3.751 -20.706 1.965 +ATOM 3605 HA PHE B 42 4.264 -23.421 2.863 +ATOM 3607 CA PHE B 42 4.421 -22.633 2.266 +ATOM 3608 C PHE B 42 4.110 -23.085 0.847 +ATOM 3609 O PHE B 42 4.387 -22.366 -0.119 +ATOM 3610 CB PHE B 42 3.529 -21.431 2.596 +ATOM 3611 CG PHE B 42 2.051 -21.724 2.465 +ATOM 3612 CD1 PHE B 42 1.361 -22.377 3.488 +ATOM 3613 CD2 PHE B 42 1.359 -21.369 1.313 +ATOM 3614 CE1 PHE B 42 -0.004 -22.673 3.364 +ATOM 3615 CE2 PHE B 42 0.000 -21.657 1.173 +ATOM 3616 CZ PHE B 42 -0.687 -22.314 2.208 +ATOM 3617 HZ PHE B 42 -1.655 -22.519 2.111 +ATOM 3618 HE1 PHE B 42 -0.475 -23.144 4.114 +ATOM 3619 HE2 PHE B 42 -0.486 -21.395 0.330 +ATOM 3620 H PHE B 42 6.271 -21.494 1.877 +ATOM 3621 HD2 PHE B 42 1.839 -20.899 0.572 +ATOM 3622 HD1 PHE B 42 1.838 -22.638 4.320 +ATOM 3623 N PHE B 43 3.538 -24.278 0.730 +ATOM 3624 HB2 PHE B 43 4.834 -26.014 -0.701 +ATOM 3625 HB3 PHE B 43 3.516 -26.820 -0.171 +ATOM 3631 HA PHE B 43 3.310 -24.128 -1.237 +ATOM 3633 CA PHE B 43 3.155 -24.830 -0.559 +ATOM 3634 C PHE B 43 1.650 -25.043 -0.481 +ATOM 3635 O PHE B 43 1.171 -25.846 0.319 +ATOM 3636 CB PHE B 43 3.865 -26.161 -0.818 +ATOM 3637 CG PHE B 43 3.639 -26.701 -2.201 +ATOM 3638 CD1 PHE B 43 4.014 -25.959 -3.318 +ATOM 3639 CD2 PHE B 43 3.035 -27.940 -2.391 +ATOM 3640 CE1 PHE B 43 3.790 -26.441 -4.604 +ATOM 3641 CE2 PHE B 43 2.808 -28.432 -3.676 +ATOM 3642 CZ PHE B 43 3.185 -27.682 -4.783 +ATOM 3643 HZ PHE B 43 3.025 -28.028 -5.705 +ATOM 3644 HE1 PHE B 43 4.065 -25.889 -5.397 +ATOM 3645 HE2 PHE B 43 2.367 -29.335 -3.794 +ATOM 3646 H PHE B 43 3.390 -24.777 1.634 +ATOM 3647 HD2 PHE B 43 2.761 -28.484 -1.600 +ATOM 3648 HD1 PHE B 43 4.450 -25.071 -3.199 +ATOM 3649 N PRO B 44 0.886 -24.320 -1.312 +ATOM 3650 HB2 PRO B 44 -1.732 -23.760 -3.000 +ATOM 3651 HB3 PRO B 44 -1.047 -22.516 -2.195 +ATOM 3652 HG3 PRO B 44 0.323 -22.780 -4.032 +ATOM 3653 HD2 PRO B 44 2.248 -23.851 -2.766 +ATOM 3654 HD3 PRO B 44 1.552 -22.543 -2.081 +ATOM 3655 HA PRO B 44 -0.977 -23.884 -0.544 +ATOM 3656 HG2 PRO B 44 0.298 -24.406 -3.890 +ATOM 3657 CA PRO B 44 -0.573 -24.386 -1.364 +ATOM 3658 C PRO B 44 -1.240 -25.754 -1.506 +ATOM 3659 O PRO B 44 -2.342 -25.958 -0.996 +ATOM 3660 CB PRO B 44 -0.913 -23.449 -2.522 +ATOM 3661 CG PRO B 44 0.289 -23.544 -3.400 +ATOM 3662 CD PRO B 44 1.401 -23.474 -2.403 +ATOM 3663 N PHE B 45 -0.591 -26.695 -2.179 +ATOM 3664 HB2 PHE B 45 0.125 -28.541 -3.833 +ATOM 3665 HB3 PHE B 45 -1.208 -29.483 -3.790 +ATOM 3671 HA PHE B 45 -2.227 -27.845 -2.366 +ATOM 3673 CA PHE B 45 -1.210 -28.000 -2.359 +ATOM 3674 C PHE B 45 -0.940 -29.040 -1.279 +ATOM 3675 O PHE B 45 -1.540 -30.113 -1.294 +ATOM 3676 CB PHE B 45 -0.856 -28.563 -3.741 +ATOM 3677 CG PHE B 45 -1.450 -27.774 -4.874 +ATOM 3678 CD1 PHE B 45 -0.713 -26.786 -5.514 +ATOM 3679 CD2 PHE B 45 -2.771 -27.974 -5.253 +ATOM 3680 CE1 PHE B 45 -1.281 -26.007 -6.513 +ATOM 3681 CE2 PHE B 45 -3.351 -27.202 -6.250 +ATOM 3682 CZ PHE B 45 -2.603 -26.211 -6.885 +ATOM 3683 HZ PHE B 45 -3.013 -25.653 -7.601 +ATOM 3684 HE1 PHE B 45 -0.729 -25.295 -6.963 +ATOM 3685 HE2 PHE B 45 -4.315 -27.359 -6.513 +ATOM 3686 H PHE B 45 0.331 -26.435 -2.539 +ATOM 3687 HD2 PHE B 45 -3.312 -28.685 -4.801 +ATOM 3688 HD1 PHE B 45 0.238 -26.631 -5.257 +ATOM 3689 N ASP B 46 -0.064 -28.729 -0.331 +ATOM 3690 HB2 ASP B 46 1.006 -28.184 1.899 +ATOM 3691 HB3 ASP B 46 1.224 -29.674 2.528 +ATOM 3692 HA ASP B 46 0.595 -30.519 0.280 +ATOM 3694 CA ASP B 46 0.228 -29.687 0.725 +ATOM 3695 C ASP B 46 -1.019 -30.101 1.484 +ATOM 3696 O ASP B 46 -1.622 -31.133 1.192 +ATOM 3697 CB ASP B 46 1.255 -29.125 1.702 +ATOM 3698 CG ASP B 46 2.648 -29.158 1.140 +ATOM 3699 OD1 ASP B 46 2.890 -30.007 0.261 +ATOM 3700 OD2 ASP B 46 3.496 -28.356 1.575 +ATOM 3701 H ASP B 46 0.366 -27.801 -0.407 +ATOM 3702 N ASP B 47 -1.402 -29.297 2.464 +ATOM 3703 HB2 ASP B 47 -2.242 -28.178 4.716 +ATOM 3704 HB3 ASP B 47 -3.140 -29.439 5.234 +ATOM 3705 HA ASP B 47 -2.775 -30.566 3.154 +ATOM 3707 CA ASP B 47 -2.582 -29.592 3.255 +ATOM 3708 C ASP B 47 -3.753 -28.838 2.652 +ATOM 3709 O ASP B 47 -3.558 -27.878 1.905 +ATOM 3710 CB ASP B 47 -2.351 -29.164 4.700 +ATOM 3711 CG ASP B 47 -1.113 -29.801 5.293 +ATOM 3712 OD1 ASP B 47 -1.094 -31.043 5.426 +ATOM 3713 OD2 ASP B 47 -0.154 -29.064 5.612 +ATOM 3714 H ASP B 47 -0.802 -28.465 2.610 +ATOM 3715 N GLY B 48 -4.966 -29.275 2.968 +ATOM 3716 HA3 GLY B 48 -6.486 -29.148 1.631 +ATOM 3717 HA2 GLY B 48 -5.872 -27.700 2.065 +ATOM 3719 CA GLY B 48 -6.138 -28.615 2.426 +ATOM 3720 C GLY B 48 -7.251 -28.446 3.437 +ATOM 3721 O GLY B 48 -7.217 -29.040 4.514 +ATOM 3722 H GLY B 48 -4.995 -30.085 3.601 +ATOM 3723 N PHE B 49 -8.233 -27.620 3.089 +ATOM 3724 HB2 PHE B 49 -9.235 -25.316 4.019 +ATOM 3725 HB3 PHE B 49 -10.128 -25.860 2.765 +ATOM 3731 HA PHE B 49 -9.093 -27.559 4.886 +ATOM 3733 CA PHE B 49 -9.381 -27.369 3.950 +ATOM 3734 C PHE B 49 -10.467 -28.378 3.608 +ATOM 3735 O PHE B 49 -10.741 -28.638 2.434 +ATOM 3736 CB PHE B 49 -9.926 -25.959 3.727 +ATOM 3737 CG PHE B 49 -11.187 -25.665 4.498 +ATOM 3738 CD1 PHE B 49 -11.131 -25.288 5.836 +ATOM 3739 CD2 PHE B 49 -12.433 -25.777 3.887 +ATOM 3740 CE1 PHE B 49 -12.298 -25.025 6.552 +ATOM 3741 CE2 PHE B 49 -13.603 -25.516 4.595 +ATOM 3742 CZ PHE B 49 -13.536 -25.140 5.929 +ATOM 3743 HZ PHE B 49 -14.370 -24.951 6.444 +ATOM 3744 HE1 PHE B 49 -12.236 -24.754 7.518 +ATOM 3745 HE2 PHE B 49 -14.498 -25.604 4.131 +ATOM 3746 H PHE B 49 -8.110 -27.172 2.155 +ATOM 3747 HD2 PHE B 49 -12.489 -26.048 2.926 +ATOM 3748 HD1 PHE B 49 -10.251 -25.202 6.292 +ATOM 3749 N THR B 50 -11.084 -28.939 4.639 +ATOM 3751 HG23 THR B 50 -12.449 -33.074 4.574 +ATOM 3752 HB THR B 50 -11.888 -30.959 6.259 +ATOM 3754 HG21 THR B 50 -13.553 -31.908 4.266 +ATOM 3755 HG22 THR B 50 -13.401 -32.511 5.777 +ATOM 3756 HA THR B 50 -12.211 -30.129 3.473 +ATOM 3757 CA THR B 50 -12.140 -29.915 4.449 +ATOM 3758 C THR B 50 -13.465 -29.322 4.906 +ATOM 3759 O THR B 50 -13.625 -28.982 6.078 +ATOM 3760 CB THR B 50 -11.865 -31.192 5.266 +ATOM 3761 OG1 THR B 50 -10.556 -31.691 4.955 +ATOM 3762 CG2 THR B 50 -12.903 -32.260 4.944 +ATOM 3763 H THR B 50 -10.751 -28.624 5.571 +ATOM 3764 HG1 THR B 50 -9.883 -30.945 4.981 +ATOM 3765 N ASP B 51 -14.406 -29.180 3.979 +ATOM 3766 HB2 ASP B 51 -15.723 -27.113 2.925 +ATOM 3767 HB3 ASP B 51 -16.367 -28.502 2.360 +ATOM 3768 HA ASP B 51 -15.605 -28.067 5.126 +ATOM 3770 CA ASP B 51 -15.717 -28.642 4.317 +ATOM 3771 C ASP B 51 -16.632 -29.796 4.712 +ATOM 3772 O ASP B 51 -17.159 -30.504 3.854 +ATOM 3773 CB ASP B 51 -16.317 -27.881 3.131 +ATOM 3774 CG ASP B 51 -17.715 -27.350 3.421 +ATOM 3775 OD1 ASP B 51 -18.149 -27.408 4.593 +ATOM 3776 OD2 ASP B 51 -18.381 -26.867 2.480 +ATOM 3777 H ASP B 51 -14.133 -29.476 3.026 +ATOM 3778 N PRO B 52 -16.827 -29.999 6.024 +ATOM 3779 HB2 PRO B 52 -18.487 -30.142 8.251 +ATOM 3780 HB3 PRO B 52 -17.824 -31.597 8.579 +ATOM 3781 HG3 PRO B 52 -15.683 -30.772 8.300 +ATOM 3782 HD2 PRO B 52 -16.851 -28.355 7.245 +ATOM 3783 HD3 PRO B 52 -15.349 -28.922 6.947 +ATOM 3784 HA PRO B 52 -17.233 -31.970 6.428 +ATOM 3785 HG2 PRO B 52 -16.433 -29.598 9.152 +ATOM 3786 CA PRO B 52 -17.677 -31.071 6.552 +ATOM 3787 C PRO B 52 -19.060 -31.059 5.917 +ATOM 3788 O PRO B 52 -19.751 -32.077 5.883 +ATOM 3789 CB PRO B 52 -17.733 -30.761 8.044 +ATOM 3790 CG PRO B 52 -16.415 -30.103 8.299 +ATOM 3791 CD PRO B 52 -16.297 -29.172 7.121 +ATOM 3792 N ASP B 53 -19.449 -29.894 5.414 +ATOM 3793 HB2 ASP B 53 -20.960 -28.045 5.985 +ATOM 3794 HB3 ASP B 53 -20.875 -27.689 4.394 +ATOM 3795 HA ASP B 53 -21.361 -30.424 5.152 +ATOM 3797 CA ASP B 53 -20.749 -29.715 4.785 +ATOM 3798 C ASP B 53 -20.657 -29.946 3.276 +ATOM 3799 O ASP B 53 -21.523 -29.511 2.517 +ATOM 3800 CB ASP B 53 -21.263 -28.300 5.074 +ATOM 3801 CG ASP B 53 -22.775 -28.202 5.016 +ATOM 3802 OD1 ASP B 53 -23.355 -28.459 3.941 +ATOM 3803 OD2 ASP B 53 -23.384 -27.865 6.053 +ATOM 3804 H ASP B 53 -18.749 -29.126 5.508 +ATOM 3805 N GLU B 54 -19.604 -30.635 2.846 +ATOM 3806 HB2 GLU B 54 -17.820 -29.611 1.514 +ATOM 3807 HB3 GLU B 54 -17.382 -31.130 1.105 +ATOM 3809 HG3 GLU B 54 -18.651 -29.294 -0.646 +ATOM 3810 HA GLU B 54 -20.107 -30.465 0.889 +ATOM 3811 HG2 GLU B 54 -18.137 -30.791 -1.044 +ATOM 3812 CA GLU B 54 -19.405 -30.922 1.430 +ATOM 3813 C GLU B 54 -19.498 -32.430 1.220 +ATOM 3814 O GLU B 54 -18.546 -33.161 1.488 +ATOM 3815 CB GLU B 54 -18.034 -30.405 0.974 +ATOM 3816 CG GLU B 54 -17.977 -29.993 -0.494 +ATOM 3817 CD GLU B 54 -16.624 -29.419 -0.903 +ATOM 3818 OE1 GLU B 54 -16.520 -28.886 -2.028 +ATOM 3819 OE2 GLU B 54 -15.665 -29.504 -0.106 +ATOM 3820 H GLU B 54 -18.951 -30.944 3.591 +ATOM 3821 N LYS B 55 -20.656 -32.881 0.746 +ATOM 3822 HB2 LYS B 55 -22.036 -33.990 -1.209 +ATOM 3823 HB3 LYS B 55 -22.323 -35.435 -0.506 +ATOM 3825 HD2 LYS B 55 -24.494 -33.629 -1.471 +ATOM 3826 HD3 LYS B 55 -24.782 -35.074 -0.767 +ATOM 3827 HG3 LYS B 55 -23.327 -32.919 0.464 +ATOM 3828 HG2 LYS B 55 -23.614 -34.364 1.168 +ATOM 3829 HE3 LYS B 55 -25.820 -32.565 0.172 +ATOM 3830 HE2 LYS B 55 -26.107 -34.010 0.875 +ATOM 3831 HA LYS B 55 -21.134 -34.743 1.403 +ATOM 3832 CA LYS B 55 -20.919 -34.299 0.509 +ATOM 3833 C LYS B 55 -19.762 -35.055 -0.138 +ATOM 3834 O LYS B 55 -18.904 -35.601 0.557 +ATOM 3835 CB LYS B 55 -22.183 -34.457 -0.334 +ATOM 3836 CG LYS B 55 -23.452 -33.899 0.294 +ATOM 3837 CD LYS B 55 -24.660 -34.094 -0.599 +ATOM 3838 CE LYS B 55 -25.931 -33.546 0.006 +ATOM 3839 NZ LYS B 55 -27.084 -33.760 -0.904 +ATOM 3840 HZ1 LYS B 55 -26.891 -33.340 -1.791 +ATOM 3841 HZ3 LYS B 55 -27.236 -34.741 -1.025 +ATOM 3842 HZ2 LYS B 55 -27.902 -33.342 -0.509 +ATOM 3843 H LYS B 55 -21.364 -32.133 0.557 +ATOM 3844 N ASN B 56 -19.745 -35.096 -1.467 +ATOM 3845 HB2 ASN B 56 -19.874 -36.247 -3.839 +ATOM 3846 HB3 ASN B 56 -18.572 -37.223 -3.696 +ATOM 3850 HA ASN B 56 -18.136 -36.291 -1.512 +ATOM 3851 CA ASN B 56 -18.694 -35.799 -2.195 +ATOM 3852 C ASN B 56 -17.761 -34.833 -2.919 +ATOM 3853 O ASN B 56 -17.966 -34.518 -4.091 +ATOM 3854 CB ASN B 56 -19.313 -36.771 -3.193 +ATOM 3855 CG ASN B 56 -20.183 -37.840 -2.561 +ATOM 3856 OD1 ASN B 56 -20.744 -38.690 -3.265 +ATOM 3857 ND2 ASN B 56 -20.286 -37.813 -1.236 +ATOM 3858 HD22 ASN B 56 -20.840 -38.495 -0.761 +ATOM 3859 HD21 ASN B 56 -19.805 -37.108 -0.712 +ATOM 3860 H ASN B 56 -20.527 -34.596 -1.930 +ATOM 3861 N PRO B 57 -16.717 -34.352 -2.224 +ATOM 3862 HB2 PRO B 57 -14.007 -34.104 -1.840 +ATOM 3863 HB3 PRO B 57 -14.188 -32.485 -1.742 +ATOM 3864 HG3 PRO B 57 -15.948 -32.699 -0.252 +ATOM 3865 HD2 PRO B 57 -15.932 -35.538 -0.749 +ATOM 3866 HD3 PRO B 57 -17.201 -34.639 -0.253 +ATOM 3867 HA PRO B 57 -16.146 -32.491 -2.877 +ATOM 3868 HG2 PRO B 57 -14.852 -33.782 0.289 +ATOM 3869 CA PRO B 57 -15.744 -33.418 -2.796 +ATOM 3870 C PRO B 57 -15.205 -33.889 -4.143 +ATOM 3871 O PRO B 57 -14.531 -34.914 -4.228 +ATOM 3872 CB PRO B 57 -14.660 -33.361 -1.725 +ATOM 3873 CG PRO B 57 -15.443 -33.525 -0.464 +ATOM 3874 CD PRO B 57 -16.383 -34.654 -0.821 +ATOM 3875 N GLU B 58 -15.506 -33.133 -5.191 +ATOM 3876 HB2 GLU B 58 -16.458 -32.318 -7.501 +ATOM 3877 HB3 GLU B 58 -15.831 -33.495 -8.442 +ATOM 3879 HG3 GLU B 58 -17.833 -33.895 -6.443 +ATOM 3880 HA GLU B 58 -14.797 -34.450 -6.565 +ATOM 3881 HG2 GLU B 58 -17.205 -35.072 -7.384 +ATOM 3882 CA GLU B 58 -15.053 -33.476 -6.531 +ATOM 3883 C GLU B 58 -13.854 -32.624 -6.936 +ATOM 3884 O GLU B 58 -14.012 -31.462 -7.309 +ATOM 3885 CB GLU B 58 -16.193 -33.286 -7.529 +ATOM 3886 CG GLU B 58 -17.463 -34.104 -7.351 +ATOM 3887 CD GLU B 58 -18.551 -33.885 -8.350 +ATOM 3888 OE1 GLU B 58 -18.469 -33.096 -9.283 +ATOM 3889 OE2 GLU B 58 -19.558 -34.584 -8.121 +ATOM 3890 H GLU B 58 -16.080 -32.295 -4.976 +ATOM 3891 N ILE B 59 -12.657 -33.199 -6.853 +ATOM 3892 HD11 ILE B 59 -8.934 -35.343 -5.556 +ATOM 3893 HG23 ILE B 59 -8.904 -31.678 -6.821 +ATOM 3894 HD12 ILE B 59 -8.931 -34.654 -4.076 +ATOM 3896 HD13 ILE B 59 -8.073 -33.982 -5.291 +ATOM 3897 HG13 ILE B 59 -10.941 -34.141 -5.197 +ATOM 3898 HG12 ILE B 59 -10.090 -32.786 -4.930 +ATOM 3899 HB ILE B 59 -10.248 -34.159 -7.440 +ATOM 3900 HG21 ILE B 59 -9.005 -32.314 -8.324 +ATOM 3901 HG22 ILE B 59 -8.134 -33.078 -7.170 +ATOM 3902 HA ILE B 59 -11.484 -31.600 -6.766 +ATOM 3903 CA ILE B 59 -11.445 -32.480 -7.229 +ATOM 3904 C ILE B 59 -11.511 -32.190 -8.723 +ATOM 3905 O ILE B 59 -11.196 -33.048 -9.548 +ATOM 3906 CB ILE B 59 -10.181 -33.307 -6.936 +ATOM 3907 CG1 ILE B 59 -10.112 -33.641 -5.445 +ATOM 3908 CG2 ILE B 59 -8.945 -32.524 -7.350 +ATOM 3909 CD ILE B 59 -8.908 -34.478 -5.058 +ATOM 3910 H ILE B 59 -12.662 -34.175 -6.507 +ATOM 3911 N GLY B 60 -11.919 -30.973 -9.060 +ATOM 3912 HA3 GLY B 60 -11.728 -31.320 -11.039 +ATOM 3913 HA2 GLY B 60 -11.556 -29.751 -10.624 +ATOM 3915 CA GLY B 60 -12.059 -30.590 -10.451 +ATOM 3916 C GLY B 60 -13.536 -30.360 -10.709 +ATOM 3917 O GLY B 60 -13.935 -29.918 -11.785 +ATOM 3918 H GLY B 60 -12.122 -30.343 -8.263 +ATOM 3919 N GLY B 61 -14.345 -30.674 -9.699 +ATOM 3920 HA3 GLY B 61 -16.245 -31.194 -9.228 +ATOM 3921 HA2 GLY B 61 -16.078 -30.619 -10.746 +ATOM 3923 CA GLY B 61 -15.784 -30.498 -9.791 +ATOM 3924 C GLY B 61 -16.184 -29.117 -9.312 +ATOM 3925 O GLY B 61 -15.320 -28.301 -8.999 +ATOM 3926 H GLY B 61 -13.863 -31.048 -8.858 +ATOM 3927 N ILE B 62 -17.485 -28.856 -9.242 +ATOM 3928 HD11 ILE B 62 -18.712 -24.992 -9.096 +ATOM 3929 HG23 ILE B 62 -19.511 -28.580 -6.814 +ATOM 3930 HD12 ILE B 62 -20.065 -24.233 -8.589 +ATOM 3932 HD13 ILE B 62 -20.117 -25.206 -9.898 +ATOM 3933 HG13 ILE B 62 -19.624 -26.094 -7.209 +ATOM 3934 HG12 ILE B 62 -21.024 -26.306 -8.000 +ATOM 3935 HB ILE B 62 -19.931 -27.750 -9.529 +ATOM 3936 HG21 ILE B 62 -19.563 -29.595 -8.095 +ATOM 3937 HG22 ILE B 62 -20.907 -28.779 -7.644 +ATOM 3938 HA ILE B 62 -17.758 -26.901 -9.562 +ATOM 3939 CA ILE B 62 -17.989 -27.553 -8.816 +ATOM 3940 C ILE B 62 -17.335 -26.996 -7.542 +ATOM 3941 O ILE B 62 -16.713 -25.930 -7.579 +ATOM 3942 CB ILE B 62 -19.526 -27.597 -8.637 +ATOM 3943 CG1 ILE B 62 -20.033 -26.252 -8.107 +ATOM 3944 CG2 ILE B 62 -19.911 -28.739 -7.716 +ATOM 3945 CD ILE B 62 -19.702 -25.064 -9.003 +ATOM 3946 H ILE B 62 -18.104 -29.647 -9.512 +ATOM 3947 N ARG B 63 -17.487 -27.708 -6.426 +ATOM 3948 HB2 ARG B 63 -15.350 -26.145 -5.809 +ATOM 3949 HB3 ARG B 63 -15.020 -26.909 -4.405 +ATOM 3952 HD2 ARG B 63 -13.186 -29.455 -5.782 +ATOM 3953 HD3 ARG B 63 -12.865 -28.003 -5.107 +ATOM 3957 HG2 ARG B 63 -15.330 -28.794 -6.325 +ATOM 3959 HA ARG B 63 -16.930 -28.128 -4.513 +ATOM 3960 HG3 ARG B 63 -14.282 -27.678 -6.893 +ATOM 3961 CA ARG B 63 -16.911 -27.316 -5.132 +ATOM 3962 C ARG B 63 -17.634 -26.160 -4.430 +ATOM 3963 O ARG B 63 -17.941 -25.132 -5.036 +ATOM 3964 CB ARG B 63 -15.426 -26.989 -5.302 +ATOM 3965 CG ARG B 63 -14.685 -28.073 -6.065 +ATOM 3966 CD ARG B 63 -13.577 -28.697 -5.251 +ATOM 3967 NE ARG B 63 -14.015 -29.203 -3.953 +ATOM 3968 CZ ARG B 63 -13.176 -29.693 -3.050 +ATOM 3969 NH1 ARG B 63 -11.879 -29.739 -3.320 +ATOM 3970 NH2 ARG B 63 -13.617 -30.119 -1.878 +ATOM 3971 HE ARG B 63 -14.989 -29.178 -3.738 +ATOM 3972 HH22 ARG B 63 -12.993 -30.504 -1.207 +ATOM 3973 HH21 ARG B 63 -14.598 -30.053 -1.659 +ATOM 3974 H ARG B 63 -18.057 -28.579 -6.548 +ATOM 3975 HH12 ARG B 63 -11.245 -30.132 -2.632 +ATOM 3976 HH11 ARG B 63 -11.525 -29.394 -4.181 +ATOM 3977 N SER B 64 -17.894 -26.344 -3.138 +ATOM 3979 HB2 SER B 64 -19.475 -25.256 -0.458 +ATOM 3980 HB3 SER B 64 -19.400 -26.773 -1.056 +ATOM 3981 HA SER B 64 -19.489 -25.150 -2.804 +ATOM 3983 CA SER B 64 -18.603 -25.350 -2.337 +ATOM 3984 C SER B 64 -17.862 -24.035 -2.164 +ATOM 3985 O SER B 64 -16.631 -23.987 -2.196 +ATOM 3986 CB SER B 64 -18.914 -25.911 -0.953 +ATOM 3987 OG SER B 64 -17.720 -26.140 -0.225 +ATOM 3988 H SER B 64 -17.551 -27.249 -2.752 +ATOM 3989 HG SER B 64 -17.945 -26.354 0.725 +ATOM 3990 N MET B 65 -18.636 -22.974 -1.953 +ATOM 3991 HB3 MET B 65 -19.616 -20.667 -0.710 +ATOM 3992 HA MET B 65 -17.514 -21.418 -2.550 +ATOM 3994 HG3 MET B 65 -18.156 -18.889 -1.209 +ATOM 3995 HB2 MET B 65 -19.968 -20.876 -2.291 +ATOM 3996 HE3 MET B 65 -19.930 -19.460 -4.924 +ATOM 3997 HE2 MET B 65 -19.292 -18.008 -5.312 +ATOM 3998 HE1 MET B 65 -20.228 -18.159 -3.983 +ATOM 3999 HG2 MET B 65 -19.640 -18.581 -1.817 +ATOM 4000 CA MET B 65 -18.096 -21.638 -1.764 +ATOM 4001 C MET B 65 -17.229 -21.606 -0.513 +ATOM 4002 O MET B 65 -16.203 -20.930 -0.476 +ATOM 4003 CB MET B 65 -19.237 -20.623 -1.644 +ATOM 4004 CG MET B 65 -18.822 -19.185 -1.926 +ATOM 4005 SD MET B 65 -18.102 -18.987 -3.582 +ATOM 4006 CE MET B 65 -19.536 -18.615 -4.550 +ATOM 4007 H MET B 65 -19.659 -23.186 -1.935 +ATOM 4008 N VAL B 66 -17.637 -22.345 0.513 +ATOM 4009 HG22 VAL B 66 -19.600 -22.925 2.487 +ATOM 4010 HG23 VAL B 66 -18.843 -21.653 3.182 +ATOM 4012 HG13 VAL B 66 -17.082 -22.781 4.787 +ATOM 4013 HG12 VAL B 66 -15.775 -23.076 3.853 +ATOM 4014 HB VAL B 66 -17.665 -24.180 2.451 +ATOM 4015 HG21 VAL B 66 -19.210 -22.973 4.074 +ATOM 4016 HG11 VAL B 66 -16.693 -24.316 4.387 +ATOM 4017 HA VAL B 66 -16.770 -21.457 2.099 +ATOM 4018 CA VAL B 66 -16.871 -22.395 1.755 +ATOM 4019 C VAL B 66 -15.476 -22.954 1.494 +ATOM 4020 O VAL B 66 -14.483 -22.368 1.915 +ATOM 4021 CB VAL B 66 -17.575 -23.263 2.821 +ATOM 4022 CG1 VAL B 66 -16.706 -23.368 4.070 +ATOM 4023 CG2 VAL B 66 -18.927 -22.649 3.172 +ATOM 4024 H VAL B 66 -18.517 -22.865 0.360 +ATOM 4025 N TRP B 67 -15.401 -24.084 0.797 +ATOM 4026 HB2 TRP B 67 -14.730 -26.653 0.334 +ATOM 4027 HB3 TRP B 67 -14.774 -25.854 -1.090 +ATOM 4034 HA TRP B 67 -13.608 -24.806 1.348 +ATOM 4036 CA TRP B 67 -14.105 -24.682 0.485 +ATOM 4037 C TRP B 67 -13.277 -23.739 -0.390 +ATOM 4038 O TRP B 67 -12.087 -23.546 -0.153 +ATOM 4039 CB TRP B 67 -14.271 -26.011 -0.256 +ATOM 4040 CG TRP B 67 -12.950 -26.613 -0.634 +ATOM 4041 CD1 TRP B 67 -12.146 -27.390 0.149 +ATOM 4042 CD2 TRP B 67 -12.246 -26.424 -1.867 +ATOM 4043 NE1 TRP B 67 -10.983 -27.695 -0.518 +ATOM 4044 CE2 TRP B 67 -11.018 -27.114 -1.758 +ATOM 4045 CE3 TRP B 67 -12.532 -25.734 -3.053 +ATOM 4046 CZ2 TRP B 67 -10.073 -27.135 -2.793 +ATOM 4047 CZ3 TRP B 67 -11.595 -25.754 -4.082 +ATOM 4048 CH2 TRP B 67 -10.379 -26.451 -3.942 +ATOM 4049 HH2 TRP B 67 -9.732 -26.440 -4.705 +ATOM 4050 HE1 TRP B 67 -10.235 -28.249 -0.158 +ATOM 4051 HE3 TRP B 67 -13.388 -25.238 -3.165 +ATOM 4052 HZ3 TRP B 67 -11.790 -25.268 -4.925 +ATOM 4053 HZ2 TRP B 67 -9.212 -27.635 -2.679 +ATOM 4054 HD1 TRP B 67 -12.367 -27.695 1.075 +ATOM 4055 H TRP B 67 -16.305 -24.486 0.507 +ATOM 4056 N ARG B 68 -13.914 -23.178 -1.413 +ATOM 4057 HB2 ARG B 68 -15.084 -21.478 -2.920 +ATOM 4058 HB3 ARG B 68 -13.840 -20.969 -3.845 +ATOM 4061 HD2 ARG B 68 -15.918 -23.007 -6.016 +ATOM 4062 HD3 ARG B 68 -16.608 -22.347 -4.691 +ATOM 4066 HG2 ARG B 68 -13.832 -22.924 -5.050 +ATOM 4068 HA ARG B 68 -12.496 -22.724 -2.777 +ATOM 4069 HG3 ARG B 68 -14.846 -23.646 -3.994 +ATOM 4070 CA ARG B 68 -13.256 -22.252 -2.326 +ATOM 4071 C ARG B 68 -12.700 -21.071 -1.541 +ATOM 4072 O ARG B 68 -11.527 -20.728 -1.673 +ATOM 4073 CB ARG B 68 -14.248 -21.753 -3.386 +ATOM 4074 CG ARG B 68 -14.607 -22.785 -4.437 +ATOM 4075 CD ARG B 68 -15.800 -22.344 -5.279 +ATOM 4076 NE ARG B 68 -15.624 -21.012 -5.851 +ATOM 4077 CZ ARG B 68 -16.495 -20.431 -6.669 +ATOM 4078 NH1 ARG B 68 -17.609 -21.066 -7.014 +ATOM 4079 NH2 ARG B 68 -16.256 -19.214 -7.144 +ATOM 4080 HE ARG B 68 -14.790 -20.503 -5.610 +ATOM 4081 HH22 ARG B 68 -16.896 -18.782 -7.771 +ATOM 4082 HH21 ARG B 68 -15.424 -18.725 -6.867 +ATOM 4083 H ARG B 68 -14.915 -23.456 -1.504 +ATOM 4084 HH12 ARG B 68 -18.254 -20.621 -7.651 +ATOM 4085 HH11 ARG B 68 -17.810 -21.969 -6.650 +ATOM 4086 N ASP B 69 -13.543 -20.455 -0.716 +ATOM 4087 HB2 ASP B 69 -14.663 -19.562 1.422 +ATOM 4088 HB3 ASP B 69 -13.861 -18.154 1.615 +ATOM 4089 HA ASP B 69 -12.777 -18.612 -0.556 +ATOM 4091 CA ASP B 69 -13.110 -19.317 0.085 +ATOM 4092 C ASP B 69 -11.949 -19.687 0.987 +ATOM 4093 O ASP B 69 -10.911 -19.028 0.971 +ATOM 4094 CB ASP B 69 -14.250 -18.787 0.955 +ATOM 4095 CG ASP B 69 -15.308 -18.075 0.155 +ATOM 4096 OD1 ASP B 69 -14.946 -17.256 -0.713 +ATOM 4097 OD2 ASP B 69 -16.504 -18.326 0.402 +ATOM 4098 H ASP B 69 -14.500 -20.843 -0.695 +ATOM 4099 N ALA B 70 -12.131 -20.744 1.775 +ATOM 4100 HB2 ALA B 70 -12.255 -22.911 2.964 +ATOM 4101 HB3 ALA B 70 -12.089 -22.044 4.337 +ATOM 4102 HB1 ALA B 70 -10.849 -22.953 3.791 +ATOM 4103 HA ALA B 70 -10.929 -20.442 3.376 +ATOM 4105 CA ALA B 70 -11.106 -21.188 2.707 +ATOM 4106 C ALA B 70 -9.786 -21.547 2.030 +ATOM 4107 O ALA B 70 -8.715 -21.240 2.551 +ATOM 4108 CB ALA B 70 -11.621 -22.381 3.523 +ATOM 4109 H ALA B 70 -13.052 -21.213 1.667 +ATOM 4110 N THR B 71 -9.864 -22.198 0.875 +ATOM 4112 HG23 THR B 71 -7.180 -23.366 -1.974 +ATOM 4113 HB THR B 71 -9.596 -23.107 -1.674 +ATOM 4115 HG21 THR B 71 -7.986 -24.713 -2.428 +ATOM 4116 HG22 THR B 71 -7.220 -24.667 -0.986 +ATOM 4117 HA THR B 71 -8.036 -23.054 0.791 +ATOM 4118 CA THR B 71 -8.663 -22.607 0.147 +ATOM 4119 C THR B 71 -7.958 -21.387 -0.441 +ATOM 4120 O THR B 71 -6.749 -21.230 -0.299 +ATOM 4121 CB THR B 71 -9.014 -23.591 -0.992 +ATOM 4122 OG1 THR B 71 -9.767 -24.689 -0.457 +ATOM 4123 CG2 THR B 71 -7.740 -24.131 -1.652 +ATOM 4124 H THR B 71 -10.827 -22.387 0.541 +ATOM 4125 HG1 THR B 71 -10.706 -24.399 -0.248 +ATOM 4126 N TYR B 72 -8.728 -20.537 -1.111 +ATOM 4127 HB2 TYR B 72 -9.741 -19.099 -3.098 +ATOM 4128 HB3 TYR B 72 -10.091 -18.424 -1.653 +ATOM 4134 HA TYR B 72 -7.510 -19.551 -2.372 +ATOM 4135 CA TYR B 72 -8.213 -19.312 -1.707 +ATOM 4136 C TYR B 72 -7.556 -18.473 -0.605 +ATOM 4137 O TYR B 72 -6.447 -17.954 -0.773 +ATOM 4138 CB TYR B 72 -9.374 -18.543 -2.347 +ATOM 4139 CG TYR B 72 -9.033 -17.171 -2.904 +ATOM 4140 CD1 TYR B 72 -8.250 -17.032 -4.053 +ATOM 4141 CD2 TYR B 72 -9.530 -16.011 -2.299 +ATOM 4142 CE1 TYR B 72 -7.977 -15.768 -4.592 +ATOM 4143 CE2 TYR B 72 -9.263 -14.747 -2.828 +ATOM 4144 CZ TYR B 72 -8.491 -14.633 -3.974 +ATOM 4145 OH TYR B 72 -8.259 -13.393 -4.510 +ATOM 4146 HE1 TYR B 72 -7.418 -15.686 -5.415 +ATOM 4147 HE2 TYR B 72 -9.626 -13.932 -2.382 +ATOM 4148 H TYR B 72 -9.732 -20.823 -1.173 +ATOM 4149 HD2 TYR B 72 -10.086 -16.089 -1.475 +ATOM 4150 HD1 TYR B 72 -7.877 -17.843 -4.500 +ATOM 4151 HH TYR B 72 -8.982 -13.175 -5.165 +ATOM 4152 N GLN B 73 -8.237 -18.360 0.532 +ATOM 4155 HB2 GLN B 73 -9.564 -17.000 2.387 +ATOM 4156 HB3 GLN B 73 -8.989 -18.356 3.094 +ATOM 4158 HG3 GLN B 73 -7.524 -17.111 4.399 +ATOM 4159 HA GLN B 73 -7.476 -16.664 1.303 +ATOM 4160 HG2 GLN B 73 -9.026 -16.496 4.584 +ATOM 4161 CA GLN B 73 -7.708 -17.582 1.648 +ATOM 4162 C GLN B 73 -6.437 -18.207 2.202 +ATOM 4163 O GLN B 73 -5.506 -17.493 2.582 +ATOM 4164 CB GLN B 73 -8.751 -17.444 2.761 +ATOM 4165 CG GLN B 73 -8.266 -16.618 3.950 +ATOM 4166 CD GLN B 73 -7.759 -15.250 3.531 +ATOM 4167 H GLN B 73 -9.143 -18.855 0.554 +ATOM 4168 HE22 GLN B 73 -5.953 -15.663 4.340 +ATOM 4169 OE1 GLN B 73 -8.493 -14.464 2.937 +ATOM 4170 NE2 GLN B 73 -6.494 -14.961 3.836 +ATOM 4171 HE21 GLN B 73 -6.084 -14.069 3.574 +ATOM 4172 N ASN B 74 -6.378 -19.536 2.253 +ATOM 4175 HB2 ASN B 74 -5.715 -21.968 1.891 +ATOM 4176 HB3 ASN B 74 -4.357 -22.077 2.792 +ATOM 4178 HA ASN B 74 -5.012 -19.818 3.685 +ATOM 4179 CA ASN B 74 -5.167 -20.171 2.763 +ATOM 4180 C ASN B 74 -3.984 -19.732 1.911 +ATOM 4181 O ASN B 74 -2.877 -19.541 2.416 +ATOM 4182 CB ASN B 74 -5.276 -21.696 2.742 +ATOM 4183 CG ASN B 74 -6.088 -22.233 3.900 +ATOM 4184 H ASN B 74 -7.203 -20.036 1.924 +ATOM 4185 OD1 ASN B 74 -6.201 -21.585 4.945 +ATOM 4186 ND2 ASN B 74 -6.643 -23.431 3.733 +ATOM 4187 HD22 ASN B 74 -7.195 -23.836 4.459 +ATOM 4188 HD21 ASN B 74 -6.505 -23.928 2.874 +ATOM 4189 N ASP B 75 -4.227 -19.573 0.616 +ATOM 4190 HB2 ASP B 75 -4.498 -19.046 -1.880 +ATOM 4191 HB3 ASP B 75 -2.934 -18.957 -2.338 +ATOM 4192 HA ASP B 75 -2.346 -19.664 -0.058 +ATOM 4194 CA ASP B 75 -3.176 -19.147 -0.294 +ATOM 4195 C ASP B 75 -2.853 -17.670 -0.089 +ATOM 4196 O ASP B 75 -1.688 -17.291 -0.053 +ATOM 4197 CB ASP B 75 -3.586 -19.410 -1.746 +ATOM 4198 CG ASP B 75 -3.602 -20.898 -2.087 +ATOM 4199 OD1 ASP B 75 -3.075 -21.701 -1.289 +ATOM 4200 OD2 ASP B 75 -4.133 -21.263 -3.155 +ATOM 4201 H ASP B 75 -5.198 -19.773 0.322 +ATOM 4202 N LEU B 76 -3.879 -16.838 0.055 +ATOM 4203 HB2 LEU B 76 -5.558 -15.057 0.979 +ATOM 4204 HB3 LEU B 76 -4.749 -13.693 0.588 +ATOM 4205 HG LEU B 76 -6.199 -15.404 -1.177 +ATOM 4206 HA LEU B 76 -3.073 -15.067 -0.471 +ATOM 4207 HD11 LEU B 76 -7.423 -13.653 -0.130 +ATOM 4208 HD12 LEU B 76 -7.317 -13.374 -1.736 +ATOM 4209 HD13 LEU B 76 -6.349 -12.562 -0.701 +ATOM 4211 HD21 LEU B 76 -4.336 -13.373 -1.996 +ATOM 4212 HD23 LEU B 76 -5.325 -14.185 -3.010 +ATOM 4213 HD22 LEU B 76 -4.127 -14.975 -2.232 +ATOM 4214 CA LEU B 76 -3.647 -15.415 0.271 +ATOM 4215 C LEU B 76 -2.909 -15.222 1.585 +ATOM 4216 O LEU B 76 -2.059 -14.346 1.697 +ATOM 4217 CB LEU B 76 -4.963 -14.626 0.300 +ATOM 4218 CG LEU B 76 -5.747 -14.536 -1.004 +ATOM 4219 CD1 LEU B 76 -6.802 -13.434 -0.882 +ATOM 4220 CD2 LEU B 76 -4.806 -14.243 -2.156 +ATOM 4221 H LEU B 76 -4.812 -17.270 0.003 +ATOM 4222 N THR B 77 -3.239 -16.043 2.577 +ATOM 4224 HG23 THR B 77 -2.062 -17.962 6.242 +ATOM 4225 HB THR B 77 -3.396 -17.824 4.472 +ATOM 4227 HG21 THR B 77 -3.017 -16.856 6.975 +ATOM 4228 HG22 THR B 77 -1.689 -16.374 6.153 +ATOM 4229 HA THR B 77 -2.626 -15.025 4.207 +ATOM 4230 CA THR B 77 -2.581 -15.968 3.878 +ATOM 4231 C THR B 77 -1.107 -16.351 3.721 +ATOM 4232 O THR B 77 -0.220 -15.716 4.302 +ATOM 4233 CB THR B 77 -3.271 -16.912 4.906 +ATOM 4234 OG1 THR B 77 -4.564 -16.389 5.242 +ATOM 4235 CG2 THR B 77 -2.443 -17.036 6.171 +ATOM 4236 H THR B 77 -3.986 -16.725 2.351 +ATOM 4237 HG1 THR B 77 -4.474 -15.625 5.889 +ATOM 4238 N GLY B 78 -0.844 -17.388 2.928 +ATOM 4239 HA3 GLY B 78 0.550 -18.619 2.129 +ATOM 4240 HA2 GLY B 78 0.965 -18.012 3.586 +ATOM 4242 CA GLY B 78 0.531 -17.802 2.708 +ATOM 4243 C GLY B 78 1.293 -16.680 2.023 +ATOM 4244 O GLY B 78 2.457 -16.417 2.310 +ATOM 4245 H GLY B 78 -1.663 -17.844 2.508 +ATOM 4246 N ILE B 79 0.624 -16.017 1.094 +ATOM 4247 HD11 ILE B 79 -1.435 -15.117 -2.844 +ATOM 4248 HG23 ILE B 79 1.571 -13.047 -1.595 +ATOM 4249 HD12 ILE B 79 -0.359 -15.859 -3.821 +ATOM 4251 HD13 ILE B 79 -0.206 -14.266 -3.498 +ATOM 4252 HG13 ILE B 79 0.116 -16.373 -1.569 +ATOM 4253 HG12 ILE B 79 1.342 -15.533 -2.219 +ATOM 4254 HB ILE B 79 -0.637 -14.464 -0.444 +ATOM 4255 HG21 ILE B 79 0.560 -12.430 -0.467 +ATOM 4256 HG22 ILE B 79 -0.001 -12.782 -1.963 +ATOM 4257 HA ILE B 79 2.123 -15.207 0.078 +ATOM 4258 CA ILE B 79 1.221 -14.904 0.373 +ATOM 4259 C ILE B 79 1.451 -13.755 1.356 +ATOM 4260 O ILE B 79 2.485 -13.097 1.328 +ATOM 4261 CB ILE B 79 0.291 -14.460 -0.783 +ATOM 4262 CG1 ILE B 79 0.387 -15.478 -1.926 +ATOM 4263 CG2 ILE B 79 0.636 -13.054 -1.243 +ATOM 4264 CD ILE B 79 -0.478 -15.152 -3.126 +ATOM 4265 H ILE B 79 -0.345 -16.354 0.927 +ATOM 4266 N SER B 80 0.486 -13.535 2.241 +ATOM 4268 HB2 SER B 80 -1.410 -11.981 3.454 +ATOM 4269 HB3 SER B 80 -0.954 -13.253 4.370 +ATOM 4270 HA SER B 80 0.774 -11.608 2.742 +ATOM 4272 CA SER B 80 0.591 -12.471 3.231 +ATOM 4273 C SER B 80 1.740 -12.724 4.184 +ATOM 4274 O SER B 80 2.526 -11.826 4.455 +ATOM 4275 CB SER B 80 -0.700 -12.354 4.036 +ATOM 4276 OG SER B 80 -0.505 -11.488 5.142 +ATOM 4277 H SER B 80 -0.329 -14.172 2.167 +ATOM 4278 HG SER B 80 -0.559 -12.014 5.990 +ATOM 4279 N ASN B 81 1.832 -13.948 4.698 +ATOM 4282 HB2 ASN B 81 2.599 -16.359 5.519 +ATOM 4283 HB3 ASN B 81 3.387 -15.898 6.874 +ATOM 4285 HA ASN B 81 2.925 -13.586 6.344 +ATOM 4286 CA ASN B 81 2.897 -14.309 5.634 +ATOM 4287 C ASN B 81 4.273 -14.345 4.981 +ATOM 4288 O ASN B 81 5.284 -14.036 5.618 +ATOM 4289 CB ASN B 81 2.634 -15.686 6.255 +ATOM 4290 CG ASN B 81 1.336 -15.745 7.030 +ATOM 4291 H ASN B 81 1.098 -14.611 4.384 +ATOM 4292 OD1 ASN B 81 1.000 -14.824 7.772 +ATOM 4293 ND2 ASN B 81 0.607 -16.844 6.877 +ATOM 4294 HD22 ASN B 81 -0.265 -16.942 7.358 +ATOM 4295 HD21 ASN B 81 0.929 -17.580 6.278 +ATOM 4296 N ALA B 82 4.317 -14.745 3.716 +ATOM 4297 HB2 ALA B 82 4.606 -15.036 1.170 +ATOM 4298 HB3 ALA B 82 5.113 -16.467 1.769 +ATOM 4299 HB1 ALA B 82 6.185 -15.440 1.093 +ATOM 4300 HA ALA B 82 6.196 -15.487 3.521 +ATOM 4302 CA ALA B 82 5.585 -14.854 3.000 +ATOM 4303 C ALA B 82 6.320 -13.532 2.804 +ATOM 4304 O ALA B 82 5.712 -12.464 2.779 +ATOM 4305 CB ALA B 82 5.352 -15.506 1.640 +ATOM 4306 H ALA B 82 3.399 -14.967 3.292 +ATOM 4307 N THR B 83 7.640 -13.620 2.679 +ATOM 4309 HG23 THR B 83 9.263 -13.226 5.012 +ATOM 4310 HB THR B 83 10.414 -11.766 2.779 +ATOM 4312 HG21 THR B 83 9.051 -11.614 4.844 +ATOM 4313 HG22 THR B 83 10.552 -12.222 5.063 +ATOM 4314 HA THR B 83 7.948 -11.637 2.661 +ATOM 4315 CA THR B 83 8.457 -12.449 2.416 +ATOM 4316 C THR B 83 8.699 -12.427 0.906 +ATOM 4317 O THR B 83 8.969 -11.386 0.316 +ATOM 4318 CB THR B 83 9.824 -12.519 3.129 +ATOM 4319 OG1 THR B 83 10.455 -13.765 2.820 +ATOM 4320 CG2 THR B 83 9.659 -12.384 4.636 +ATOM 4321 H THR B 83 8.024 -14.579 2.784 +ATOM 4322 HG1 THR B 83 9.988 -14.213 2.049 +ATOM 4323 N CYS B 84 8.603 -13.590 0.274 +ATOM 4324 HB2 CYS B 84 10.440 -13.728 -2.444 +ATOM 4325 HB3 CYS B 84 10.790 -13.046 -1.002 +ATOM 4326 HA CYS B 84 8.466 -12.807 -1.574 +ATOM 4328 CA CYS B 84 8.823 -13.657 -1.159 +ATOM 4329 C CYS B 84 8.095 -14.827 -1.778 +ATOM 4330 O CYS B 84 7.648 -15.743 -1.080 +ATOM 4331 CB CYS B 84 10.314 -13.789 -1.460 +ATOM 4332 SG CYS B 84 11.019 -15.351 -0.892 +ATOM 4333 H CYS B 84 8.370 -14.399 0.864 +ATOM 4334 HG CYS B 84 11.960 -15.201 -0.586 +ATOM 4335 N GLY B 85 7.981 -14.788 -3.098 +ATOM 4336 HA3 GLY B 85 6.545 -15.508 -4.329 +ATOM 4337 HA2 GLY B 85 6.974 -16.542 -3.142 +ATOM 4339 CA GLY B 85 7.328 -15.867 -3.803 +ATOM 4340 C GLY B 85 8.291 -16.561 -4.756 +ATOM 4341 O GLY B 85 9.135 -15.923 -5.386 +ATOM 4342 H GLY B 85 8.383 -13.954 -3.552 +ATOM 4343 N VAL B 86 8.182 -17.879 -4.834 +ATOM 4344 HG22 VAL B 86 10.600 -17.973 -4.047 +ATOM 4345 HG23 VAL B 86 11.752 -19.104 -4.302 +ATOM 4347 HG13 VAL B 86 10.694 -20.066 -6.854 +ATOM 4348 HG12 VAL B 86 10.279 -21.423 -6.048 +ATOM 4349 HB VAL B 86 9.265 -20.308 -4.504 +ATOM 4350 HG21 VAL B 86 10.666 -19.301 -3.096 +ATOM 4351 HG11 VAL B 86 11.626 -20.602 -5.626 +ATOM 4352 HA VAL B 86 9.508 -18.059 -6.318 +ATOM 4353 CA VAL B 86 9.002 -18.670 -5.742 +ATOM 4354 C VAL B 86 7.983 -19.400 -6.600 +ATOM 4355 O VAL B 86 7.183 -20.180 -6.082 +ATOM 4356 CB VAL B 86 9.874 -19.684 -4.981 +ATOM 4357 CG1 VAL B 86 10.687 -20.514 -5.960 +ATOM 4358 CG2 VAL B 86 10.805 -18.951 -4.022 +ATOM 4359 H VAL B 86 7.469 -18.296 -4.199 +ATOM 4360 N PHE B 87 7.990 -19.130 -7.903 +ATOM 4361 HB2 PHE B 87 6.855 -18.043 -9.949 +ATOM 4362 HB3 PHE B 87 5.640 -19.108 -10.190 +ATOM 4368 HA PHE B 87 6.401 -20.314 -8.230 +ATOM 4370 CA PHE B 87 7.030 -19.754 -8.808 +ATOM 4371 C PHE B 87 7.633 -20.708 -9.842 +ATOM 4372 O PHE B 87 8.422 -20.305 -10.699 +ATOM 4373 CB PHE B 87 6.216 -18.663 -9.524 +ATOM 4374 CG PHE B 87 5.334 -17.866 -8.600 +ATOM 4375 CD1 PHE B 87 4.018 -18.259 -8.359 +ATOM 4376 CD2 PHE B 87 5.842 -16.767 -7.913 +ATOM 4377 CE1 PHE B 87 3.216 -17.575 -7.440 +ATOM 4378 CE2 PHE B 87 5.053 -16.070 -6.988 +ATOM 4379 CZ PHE B 87 3.731 -16.477 -6.749 +ATOM 4380 HZ PHE B 87 3.168 -15.989 -6.094 +ATOM 4381 HE1 PHE B 87 2.272 -17.878 -7.284 +ATOM 4382 HE2 PHE B 87 5.438 -15.278 -6.499 +ATOM 4383 H PHE B 87 8.715 -18.458 -8.208 +ATOM 4384 HD2 PHE B 87 6.780 -16.469 -8.078 +ATOM 4385 HD1 PHE B 87 3.637 -19.040 -8.846 +ATOM 4386 N LEU B 88 7.261 -21.980 -9.741 +ATOM 4387 HB2 LEU B 88 6.550 -24.400 -9.690 +ATOM 4388 HB3 LEU B 88 7.501 -25.058 -10.843 +ATOM 4389 HG LEU B 88 9.253 -25.262 -9.460 +ATOM 4390 HA LEU B 88 8.638 -22.821 -10.928 +ATOM 4391 HD11 LEU B 88 9.282 -23.037 -8.603 +ATOM 4392 HD12 LEU B 88 9.467 -24.109 -7.385 +ATOM 4393 HD13 LEU B 88 8.019 -23.394 -7.631 +ATOM 4395 HD21 LEU B 88 6.950 -25.696 -7.801 +ATOM 4396 HD23 LEU B 88 8.422 -26.345 -7.525 +ATOM 4397 HD22 LEU B 88 7.575 -26.776 -8.852 +ATOM 4398 CA LEU B 88 7.716 -23.008 -10.680 +ATOM 4399 C LEU B 88 6.821 -22.750 -11.875 +ATOM 4400 O LEU B 88 5.725 -23.311 -11.985 +ATOM 4401 CB LEU B 88 7.465 -24.398 -10.094 +ATOM 4402 CG LEU B 88 8.437 -24.889 -9.011 +ATOM 4403 CD1 LEU B 88 8.833 -23.767 -8.083 +ATOM 4404 CD2 LEU B 88 7.792 -26.021 -8.232 +ATOM 4405 H LEU B 88 6.622 -22.184 -8.943 +ATOM 4406 N TYR B 89 7.290 -21.871 -12.756 +ATOM 4407 HB2 TYR B 89 7.211 -19.563 -13.416 +ATOM 4408 HB3 TYR B 89 7.642 -20.034 -14.918 +ATOM 4414 HA TYR B 89 5.522 -21.412 -13.633 +ATOM 4415 CA TYR B 89 6.518 -21.443 -13.912 +ATOM 4416 C TYR B 89 6.613 -22.291 -15.176 +ATOM 4417 O TYR B 89 7.660 -22.350 -15.827 +ATOM 4418 CB TYR B 89 6.900 -20.012 -14.251 +ATOM 4419 CG TYR B 89 5.771 -19.209 -14.828 +ATOM 4420 CD1 TYR B 89 4.688 -18.822 -14.031 +ATOM 4421 CD2 TYR B 89 5.800 -18.790 -16.156 +ATOM 4422 CE1 TYR B 89 3.674 -18.033 -14.544 +ATOM 4423 CE2 TYR B 89 4.788 -18.001 -16.680 +ATOM 4424 CZ TYR B 89 3.733 -17.622 -15.869 +ATOM 4425 OH TYR B 89 2.754 -16.808 -16.373 +ATOM 4426 HE1 TYR B 89 2.904 -17.758 -13.968 +ATOM 4427 HE2 TYR B 89 4.819 -17.709 -17.634 +ATOM 4428 H TYR B 89 8.250 -21.520 -12.546 +ATOM 4429 HD2 TYR B 89 6.564 -19.062 -16.739 +ATOM 4430 HD1 TYR B 89 4.649 -19.122 -13.078 +ATOM 4431 HH TYR B 89 2.971 -16.576 -17.321 +ATOM 4432 N ASP B 90 5.487 -22.899 -15.534 +ATOM 4433 HB2 ASP B 90 4.228 -25.100 -15.668 +ATOM 4434 HB3 ASP B 90 3.376 -24.183 -16.716 +ATOM 4435 HA ASP B 90 6.273 -24.236 -16.799 +ATOM 4437 CA ASP B 90 5.394 -23.757 -16.712 +ATOM 4438 C ASP B 90 5.214 -22.916 -17.962 +ATOM 4439 O ASP B 90 4.159 -22.319 -18.160 +ATOM 4440 CB ASP B 90 4.208 -24.706 -16.579 +ATOM 4441 CG ASP B 90 4.251 -25.828 -17.596 +ATOM 4442 OD1 ASP B 90 4.473 -25.543 -18.795 +ATOM 4443 OD2 ASP B 90 4.056 -26.992 -17.188 +ATOM 4444 H ASP B 90 4.676 -22.711 -14.902 +ATOM 4445 N MET B 91 6.241 -22.887 -18.807 +ATOM 4446 HB3 MET B 91 7.585 -21.203 -21.321 +ATOM 4447 HA MET B 91 5.696 -21.245 -19.851 +ATOM 4449 HG3 MET B 91 9.369 -20.822 -19.763 +ATOM 4450 HB2 MET B 91 8.143 -22.585 -20.653 +ATOM 4451 HE3 MET B 91 7.140 -17.893 -20.893 +ATOM 4452 HE2 MET B 91 7.896 -19.234 -21.438 +ATOM 4453 HE1 MET B 91 8.758 -18.040 -20.731 +ATOM 4454 HG2 MET B 91 8.462 -21.470 -18.570 +ATOM 4455 CA MET B 91 6.205 -22.105 -20.038 +ATOM 4456 C MET B 91 5.501 -22.818 -21.198 +ATOM 4457 O MET B 91 5.267 -22.211 -22.246 +ATOM 4458 CB MET B 91 7.629 -21.735 -20.462 +ATOM 4459 CG MET B 91 8.403 -20.926 -19.436 +ATOM 4460 SD MET B 91 7.658 -19.314 -19.127 +ATOM 4461 CE MET B 91 7.888 -18.536 -20.720 +ATOM 4462 H MET B 91 7.058 -23.461 -18.518 +ATOM 4463 N ASP B 92 5.168 -24.093 -21.014 +ATOM 4464 HB2 ASP B 92 4.693 -26.716 -21.141 +ATOM 4465 HB3 ASP B 92 4.538 -26.818 -22.763 +ATOM 4466 HA ASP B 92 4.698 -24.436 -22.936 +ATOM 4468 CA ASP B 92 4.491 -24.875 -22.058 +ATOM 4469 C ASP B 92 2.975 -24.815 -21.872 +ATOM 4470 O ASP B 92 2.222 -24.661 -22.829 +ATOM 4471 CB ASP B 92 4.968 -26.332 -22.013 +ATOM 4472 CG ASP B 92 6.473 -26.453 -22.149 +ATOM 4473 OD1 ASP B 92 7.055 -27.385 -21.554 +ATOM 4474 OD2 ASP B 92 7.080 -25.617 -22.852 +ATOM 4475 H ASP B 92 5.422 -24.483 -20.087 +ATOM 4476 N GLN B 93 2.533 -24.953 -20.628 +ATOM 4477 HB2 GLN B 93 -0.341 -26.079 -19.439 +ATOM 4478 HB3 GLN B 93 0.530 -26.851 -20.586 +ATOM 4482 HG3 GLN B 93 1.527 -26.232 -17.964 +ATOM 4483 HA GLN B 93 0.632 -24.557 -21.113 +ATOM 4484 HG2 GLN B 93 2.328 -27.083 -19.105 +ATOM 4485 CA GLN B 93 1.114 -24.871 -20.309 +ATOM 4486 C GLN B 93 0.985 -23.798 -19.236 +ATOM 4487 O GLN B 93 1.079 -24.073 -18.041 +ATOM 4488 CB GLN B 93 0.586 -26.217 -19.805 +ATOM 4489 CG GLN B 93 1.428 -26.870 -18.727 +ATOM 4490 CD GLN B 93 0.808 -28.152 -18.207 +ATOM 4491 OE1 GLN B 93 -0.323 -28.494 -18.553 +ATOM 4492 NE2 GLN B 93 1.551 -28.873 -17.374 +ATOM 4493 H GLN B 93 3.272 -25.121 -19.918 +ATOM 4494 HE22 GLN B 93 2.485 -28.538 -17.146 +ATOM 4495 HE21 GLN B 93 1.195 -29.740 -16.973 +ATOM 4496 N LEU B 94 0.793 -22.565 -19.684 +ATOM 4497 HB2 LEU B 94 -0.448 -20.270 -20.072 +ATOM 4498 HB3 LEU B 94 0.378 -19.390 -18.971 +ATOM 4499 HG LEU B 94 1.515 -20.579 -21.315 +ATOM 4500 HA LEU B 94 1.576 -21.290 -18.320 +ATOM 4501 HD11 LEU B 94 0.241 -18.632 -21.827 +ATOM 4502 HD12 LEU B 94 1.830 -18.337 -22.063 +ATOM 4503 HD13 LEU B 94 1.088 -17.786 -20.716 +ATOM 4505 HD21 LEU B 94 2.819 -18.991 -19.300 +ATOM 4506 HD23 LEU B 94 3.537 -19.512 -20.670 +ATOM 4507 HD22 LEU B 94 3.066 -20.587 -19.536 +ATOM 4508 CA LEU B 94 0.680 -21.424 -18.784 +ATOM 4509 C LEU B 94 -0.390 -21.596 -17.709 +ATOM 4510 O LEU B 94 -1.512 -22.007 -17.986 +ATOM 4511 CB LEU B 94 0.413 -20.154 -19.598 +ATOM 4512 CG LEU B 94 1.478 -19.833 -20.655 +ATOM 4513 CD1 LEU B 94 1.129 -18.534 -21.378 +ATOM 4514 CD2 LEU B 94 2.843 -19.721 -19.982 +ATOM 4515 H LEU B 94 0.731 -22.483 -20.721 +ATOM 4516 N ASP B 95 -0.029 -21.283 -16.473 +ATOM 4517 HB2 ASP B 95 -0.222 -23.112 -14.487 +ATOM 4518 HB3 ASP B 95 0.567 -21.758 -14.031 +ATOM 4519 HA ASP B 95 -1.783 -21.871 -15.711 +ATOM 4521 CA ASP B 95 -0.965 -21.399 -15.365 +ATOM 4522 C ASP B 95 -1.412 -20.020 -14.895 +ATOM 4523 O ASP B 95 -0.627 -19.264 -14.323 +ATOM 4524 CB ASP B 95 -0.320 -22.163 -14.212 +ATOM 4525 CG ASP B 95 -1.150 -22.106 -12.946 +ATOM 4526 OD1 ASP B 95 -2.394 -22.127 -13.057 +ATOM 4527 OD2 ASP B 95 -0.561 -22.051 -11.846 +ATOM 4528 H ASP B 95 0.949 -20.958 -16.368 +ATOM 4529 N ASP B 96 -2.675 -19.690 -15.140 +ATOM 4530 HB2 ASP B 96 -4.928 -17.301 -14.977 +ATOM 4531 HB3 ASP B 96 -4.373 -17.948 -16.368 +ATOM 4532 HA ASP B 96 -2.530 -17.690 -15.064 +ATOM 4534 CA ASP B 96 -3.187 -18.391 -14.732 +ATOM 4535 C ASP B 96 -3.282 -18.220 -13.214 +ATOM 4536 O ASP B 96 -3.248 -17.098 -12.710 +ATOM 4537 CB ASP B 96 -4.536 -18.111 -15.401 +ATOM 4538 CG ASP B 96 -5.528 -19.259 -15.262 +ATOM 4539 OD1 ASP B 96 -5.155 -20.347 -14.776 +ATOM 4540 OD2 ASP B 96 -6.696 -19.060 -15.661 +ATOM 4541 H ASP B 96 -3.234 -20.406 -15.624 +ATOM 4542 N GLY B 97 -3.384 -19.327 -12.487 +ATOM 4543 HA3 GLY B 97 -3.599 -20.156 -10.656 +ATOM 4544 HA2 GLY B 97 -4.197 -18.641 -10.768 +ATOM 4546 CA GLY B 97 -3.451 -19.246 -11.040 +ATOM 4547 C GLY B 97 -2.135 -18.688 -10.524 +ATOM 4548 O GLY B 97 -2.106 -17.765 -9.700 +ATOM 4549 H GLY B 97 -3.410 -20.207 -13.021 +ATOM 4550 N SER B 98 -1.038 -19.255 -11.016 +ATOM 4552 HB2 SER B 98 1.126 -19.849 -12.230 +ATOM 4553 HB3 SER B 98 2.241 -19.275 -11.184 +ATOM 4554 HA SER B 98 0.360 -18.844 -9.633 +ATOM 4556 CA SER B 98 0.291 -18.812 -10.635 +ATOM 4557 C SER B 98 0.518 -17.366 -11.070 +ATOM 4558 O SER B 98 1.065 -16.564 -10.315 +ATOM 4559 CB SER B 98 1.353 -19.714 -11.272 +ATOM 4560 OG SER B 98 1.398 -20.979 -10.625 +ATOM 4561 H SER B 98 -1.215 -20.031 -11.687 +ATOM 4562 HG SER B 98 0.697 -21.575 -11.014 +ATOM 4563 N ALA B 99 0.100 -17.038 -12.288 +ATOM 4564 HB2 ALA B 99 -0.013 -16.469 -14.721 +ATOM 4565 HB3 ALA B 99 0.237 -14.856 -14.723 +ATOM 4566 HB1 ALA B 99 -1.209 -15.457 -14.264 +ATOM 4567 HA ALA B 99 1.236 -15.439 -12.772 +ATOM 4569 CA ALA B 99 0.267 -15.684 -12.809 +ATOM 4570 C ALA B 99 -0.517 -14.708 -11.936 +ATOM 4571 O ALA B 99 -0.087 -13.579 -11.696 +ATOM 4572 CB ALA B 99 -0.223 -15.610 -14.257 +ATOM 4573 H ALA B 99 -0.343 -17.807 -12.822 +ATOM 4574 N PHE B 100 -1.677 -15.154 -11.469 +ATOM 4575 HB2 PHE B 100 -4.289 -15.296 -11.061 +ATOM 4576 HB3 PHE B 100 -3.490 -15.970 -9.807 +ATOM 4582 HA PHE B 100 -2.683 -13.477 -11.089 +ATOM 4584 CA PHE B 100 -2.519 -14.336 -10.610 +ATOM 4585 C PHE B 100 -1.733 -13.993 -9.349 +ATOM 4586 O PHE B 100 -1.632 -12.829 -8.955 +ATOM 4587 CB PHE B 100 -3.778 -15.123 -10.231 +ATOM 4588 CG PHE B 100 -4.692 -14.409 -9.265 +ATOM 4589 CD1 PHE B 100 -5.747 -13.634 -9.731 +ATOM 4590 CD2 PHE B 100 -4.519 -14.551 -7.890 +ATOM 4591 CE1 PHE B 100 -6.622 -13.013 -8.842 +ATOM 4592 CE2 PHE B 100 -5.390 -13.933 -6.988 +ATOM 4593 CZ PHE B 100 -6.443 -13.163 -7.466 +ATOM 4594 HZ PHE B 100 -7.072 -12.717 -6.834 +ATOM 4595 HE1 PHE B 100 -7.380 -12.457 -9.198 +ATOM 4596 HE2 PHE B 100 -5.246 -14.050 -5.996 +ATOM 4597 H PHE B 100 -1.925 -16.119 -11.765 +ATOM 4598 HD2 PHE B 100 -3.762 -15.103 -7.541 +ATOM 4599 HD1 PHE B 100 -5.885 -13.518 -10.710 +ATOM 4600 N GLU B 101 -1.165 -15.021 -8.731 +ATOM 4601 HB2 GLU B 101 0.595 -16.636 -7.618 +ATOM 4602 HB3 GLU B 101 0.427 -16.086 -6.091 +ATOM 4604 HG3 GLU B 101 -1.638 -17.260 -7.625 +ATOM 4605 HA GLU B 101 -1.008 -14.457 -6.785 +ATOM 4606 HG2 GLU B 101 -1.776 -16.744 -6.083 +ATOM 4607 CA GLU B 101 -0.409 -14.855 -7.499 +ATOM 4608 C GLU B 101 0.809 -13.966 -7.689 +ATOM 4609 O GLU B 101 1.174 -13.211 -6.793 +ATOM 4610 CB GLU B 101 0.001 -16.221 -6.961 +ATOM 4611 CG GLU B 101 -1.184 -17.143 -6.760 +ATOM 4612 CD GLU B 101 -0.782 -18.514 -6.266 +ATOM 4613 OE1 GLU B 101 0.138 -19.111 -6.858 +ATOM 4614 OE2 GLU B 101 -1.390 -18.997 -5.291 +ATOM 4615 H GLU B 101 -1.306 -15.941 -9.197 +ATOM 4616 N ILE B 102 1.437 -14.050 -8.854 +ATOM 4617 HD11 ILE B 102 3.777 -15.457 -12.431 +ATOM 4618 HG23 ILE B 102 5.026 -12.586 -10.134 +ATOM 4619 HD12 ILE B 102 4.796 -16.393 -11.565 +ATOM 4621 HD13 ILE B 102 5.209 -14.856 -11.929 +ATOM 4622 HG13 ILE B 102 3.055 -15.612 -10.180 +ATOM 4623 HG12 ILE B 102 4.478 -15.018 -9.675 +ATOM 4624 HB ILE B 102 2.519 -13.556 -11.168 +ATOM 4625 HG21 ILE B 102 3.909 -11.645 -10.871 +ATOM 4626 HG22 ILE B 102 4.703 -12.794 -11.723 +ATOM 4627 HA ILE B 102 3.208 -13.314 -8.350 +ATOM 4628 CA ILE B 102 2.595 -13.212 -9.127 +ATOM 4629 C ILE B 102 2.137 -11.758 -9.132 +ATOM 4630 O ILE B 102 2.781 -10.902 -8.536 +ATOM 4631 CB ILE B 102 3.231 -13.567 -10.482 +ATOM 4632 CG1 ILE B 102 3.802 -14.986 -10.412 +ATOM 4633 CG2 ILE B 102 4.317 -12.555 -10.835 +ATOM 4634 CD ILE B 102 4.453 -15.465 -11.696 +ATOM 4635 H ILE B 102 1.048 -14.733 -9.520 +ATOM 4636 N GLY B 103 1.019 -11.485 -9.804 +ATOM 4637 HA3 GLY B 103 -0.314 -10.095 -10.447 +ATOM 4638 HA2 GLY B 103 1.195 -9.510 -10.242 +ATOM 4640 CA GLY B 103 0.498 -10.126 -9.845 +ATOM 4641 C GLY B 103 0.114 -9.620 -8.460 +ATOM 4642 O GLY B 103 0.402 -8.479 -8.089 +ATOM 4643 H GLY B 103 0.577 -12.289 -10.271 +ATOM 4644 N PHE B 104 -0.537 -10.488 -7.691 +ATOM 4645 HB2 PHE B 104 -2.303 -11.747 -6.441 +ATOM 4646 HB3 PHE B 104 -1.035 -12.030 -5.450 +ATOM 4652 HA PHE B 104 -1.527 -9.335 -6.397 +ATOM 4654 CA PHE B 104 -0.976 -10.168 -6.340 +ATOM 4655 C PHE B 104 0.242 -9.828 -5.476 +ATOM 4656 O PHE B 104 0.243 -8.833 -4.748 +ATOM 4657 CB PHE B 104 -1.715 -11.372 -5.739 +ATOM 4658 CG PHE B 104 -2.575 -11.038 -4.543 +ATOM 4659 CD1 PHE B 104 -3.942 -10.842 -4.691 +ATOM 4660 CD2 PHE B 104 -2.013 -10.916 -3.274 +ATOM 4661 CE1 PHE B 104 -4.751 -10.527 -3.589 +ATOM 4662 CE2 PHE B 104 -2.800 -10.601 -2.166 +ATOM 4663 CZ PHE B 104 -4.179 -10.404 -2.322 +ATOM 4664 HZ PHE B 104 -4.745 -10.179 -1.538 +ATOM 4665 HE1 PHE B 104 -5.735 -10.391 -3.722 +ATOM 4666 HE2 PHE B 104 -2.375 -10.514 -1.255 +ATOM 4667 H PHE B 104 -0.705 -11.418 -8.140 +ATOM 4668 HD2 PHE B 104 -1.030 -11.057 -3.154 +ATOM 4669 HD1 PHE B 104 -4.365 -10.925 -5.589 +ATOM 4670 N MET B 105 1.283 -10.652 -5.559 +ATOM 4671 HB3 MET B 105 4.322 -11.360 -4.468 +ATOM 4672 HA MET B 105 2.196 -10.336 -3.788 +ATOM 4674 HG3 MET B 105 2.100 -13.215 -4.540 +ATOM 4675 HB2 MET B 105 3.535 -11.897 -5.794 +ATOM 4676 HE3 MET B 105 5.752 -14.044 -2.062 +ATOM 4677 HE2 MET B 105 4.255 -13.793 -1.457 +ATOM 4678 HE1 MET B 105 5.036 -12.586 -2.234 +ATOM 4679 HG2 MET B 105 2.542 -12.487 -3.148 +ATOM 4680 CA MET B 105 2.480 -10.419 -4.761 +ATOM 4681 C MET B 105 3.220 -9.150 -5.143 +ATOM 4682 O MET B 105 3.710 -8.430 -4.272 +ATOM 4683 CB MET B 105 3.428 -11.626 -4.835 +ATOM 4684 CG MET B 105 2.920 -12.829 -4.046 +ATOM 4685 SD MET B 105 4.160 -14.113 -3.769 +ATOM 4686 CE MET B 105 4.884 -13.572 -2.200 +ATOM 4687 H MET B 105 1.171 -11.440 -6.214 +ATOM 4688 N ARG B 106 3.298 -8.862 -6.439 +ATOM 4689 HB2 ARG B 106 3.331 -7.840 -8.814 +ATOM 4690 HB3 ARG B 106 4.580 -6.802 -8.646 +ATOM 4693 HD2 ARG B 106 6.268 -8.509 -7.066 +ATOM 4694 HD3 ARG B 106 7.028 -9.418 -8.190 +ATOM 4698 HG2 ARG B 106 4.788 -9.650 -8.567 +ATOM 4700 HA ARG B 106 4.896 -7.630 -6.439 +ATOM 4701 HG3 ARG B 106 5.363 -8.691 -9.758 +ATOM 4702 CA ARG B 106 3.983 -7.656 -6.864 +ATOM 4703 C ARG B 106 3.211 -6.419 -6.430 +ATOM 4704 O ARG B 106 3.802 -5.382 -6.139 +ATOM 4705 CB ARG B 106 4.198 -7.670 -8.378 +ATOM 4706 CG ARG B 106 5.164 -8.765 -8.793 +ATOM 4707 CD ARG B 106 6.486 -8.605 -8.027 +ATOM 4708 NE ARG B 106 7.211 -7.428 -8.488 +ATOM 4709 CZ ARG B 106 7.814 -6.552 -7.697 +ATOM 4710 NH1 ARG B 106 7.781 -6.705 -6.373 +ATOM 4711 NH2 ARG B 106 8.468 -5.527 -8.235 +ATOM 4712 HE ARG B 106 7.257 -7.267 -9.486 +ATOM 4713 HH22 ARG B 106 8.911 -4.850 -7.647 +ATOM 4714 HH21 ARG B 106 8.519 -5.432 -9.230 +ATOM 4715 H ARG B 106 2.854 -9.535 -7.072 +ATOM 4716 HH12 ARG B 106 8.228 -6.021 -5.785 +ATOM 4717 HH11 ARG B 106 7.320 -7.489 -5.970 +ATOM 4718 N ALA B 107 1.893 -6.525 -6.373 +ATOM 4719 HB2 ALA B 107 -0.920 -4.886 -5.820 +ATOM 4720 HB3 ALA B 107 -0.646 -6.491 -5.709 +ATOM 4721 HB1 ALA B 107 -0.558 -5.746 -7.158 +ATOM 4722 HA ALA B 107 1.374 -4.578 -6.475 +ATOM 4724 CA ALA B 107 1.098 -5.381 -5.951 +ATOM 4725 C ALA B 107 1.379 -5.114 -4.469 +ATOM 4726 O ALA B 107 1.219 -3.995 -3.993 +ATOM 4727 CB ALA B 107 -0.383 -5.649 -6.179 +ATOM 4728 H ALA B 107 1.503 -7.435 -6.638 +ATOM 4729 N MET B 108 1.806 -6.147 -3.747 +ATOM 4730 HB3 MET B 108 2.251 -7.223 -0.634 +ATOM 4731 HA MET B 108 1.564 -5.275 -1.949 +ATOM 4733 HG3 MET B 108 0.139 -7.961 -2.478 +ATOM 4734 HB2 MET B 108 2.467 -8.047 -2.027 +ATOM 4735 HE3 MET B 108 0.144 -9.268 1.804 +ATOM 4736 HE2 MET B 108 -0.993 -8.298 1.145 +ATOM 4737 HE1 MET B 108 0.558 -7.793 1.238 +ATOM 4738 HG2 MET B 108 -0.108 -7.048 -1.147 +ATOM 4739 CA MET B 108 2.129 -6.006 -2.328 +ATOM 4740 C MET B 108 3.593 -5.595 -2.186 +ATOM 4741 O MET B 108 4.100 -5.463 -1.073 +ATOM 4742 CB MET B 108 1.910 -7.327 -1.582 +ATOM 4743 CG MET B 108 0.471 -7.798 -1.527 +ATOM 4744 SD MET B 108 0.294 -9.302 -0.528 +ATOM 4745 CE MET B 108 -0.038 -8.582 1.104 +ATOM 4746 H MET B 108 1.888 -7.040 -4.266 +ATOM 4747 N HIE B 109 4.258 -5.412 -3.328 +ATOM 4750 HB2 HIE B 109 5.656 -3.949 -1.594 +ATOM 4751 HB3 HIE B 109 6.890 -3.536 -2.580 +ATOM 4752 HA HIE B 109 5.890 -4.785 -4.348 +ATOM 4754 CA HIE B 109 5.667 -5.020 -3.382 +ATOM 4755 C HIE B 109 6.620 -6.102 -2.922 +ATOM 4756 O HIE B 109 7.775 -5.821 -2.586 +ATOM 4757 CB HIE B 109 5.911 -3.764 -2.549 +ATOM 4758 CG HIE B 109 5.136 -2.577 -3.022 +ATOM 4759 H HIE B 109 3.682 -5.574 -4.188 +ATOM 4760 CD2 HIE B 109 4.153 -1.860 -2.429 +ATOM 4761 HE2 HIE B 109 3.079 -0.183 -3.150 +ATOM 4762 HE1 HIE B 109 4.462 -0.387 -5.203 +ATOM 4763 CE1 HIE B 109 4.520 -0.979 -4.404 +ATOM 4764 ND1 HIE B 109 5.342 -2.002 -4.257 +ATOM 4765 NE2 HIE B 109 3.788 -0.873 -3.310 +ATOM 4766 HD2 HIE B 109 3.767 -2.017 -1.525 +ATOM 4767 N LYS B 110 6.150 -7.343 -2.906 +ATOM 4768 HB2 LYS B 110 5.515 -9.862 -2.548 +ATOM 4769 HB3 LYS B 110 6.799 -10.314 -1.646 +ATOM 4771 HD2 LYS B 110 4.129 -10.721 -0.549 +ATOM 4772 HD3 LYS B 110 5.469 -10.959 0.353 +ATOM 4773 HG3 LYS B 110 4.753 -8.461 -0.863 +ATOM 4774 HG2 LYS B 110 6.106 -8.720 0.014 +ATOM 4775 HE3 LYS B 110 3.222 -9.305 1.007 +ATOM 4776 HE2 LYS B 110 4.636 -9.194 1.816 +ATOM 4777 HA LYS B 110 7.650 -8.105 -1.784 +ATOM 4778 CA LYS B 110 7.014 -8.439 -2.490 +ATOM 4779 C LYS B 110 7.827 -8.967 -3.668 +ATOM 4780 O LYS B 110 7.373 -8.954 -4.812 +ATOM 4781 CB LYS B 110 6.184 -9.566 -1.875 +ATOM 4782 CG LYS B 110 5.452 -9.140 -0.622 +ATOM 4783 CD LYS B 110 4.780 -10.309 0.070 +ATOM 4784 CE LYS B 110 4.036 -9.822 1.304 +ATOM 4785 NZ LYS B 110 3.615 -10.928 2.193 +ATOM 4786 HZ1 LYS B 110 3.577 -11.782 1.672 +ATOM 4787 HZ3 LYS B 110 4.272 -11.026 2.942 +ATOM 4788 HZ2 LYS B 110 2.709 -10.729 2.570 +ATOM 4789 H LYS B 110 5.173 -7.455 -3.198 +ATOM 4790 N PRO B 111 9.054 -9.422 -3.401 +ATOM 4791 HB2 PRO B 111 11.723 -10.937 -4.203 +ATOM 4792 HB3 PRO B 111 11.787 -9.358 -3.794 +ATOM 4793 HG3 PRO B 111 11.579 -10.427 -1.758 +ATOM 4794 HD2 PRO B 111 9.122 -9.802 -1.389 +ATOM 4795 HD3 PRO B 111 10.143 -8.618 -1.862 +ATOM 4796 HA PRO B 111 10.004 -9.269 -5.211 +ATOM 4797 HG2 PRO B 111 10.445 -11.446 -2.343 +ATOM 4798 CA PRO B 111 9.893 -9.948 -4.479 +ATOM 4799 C PRO B 111 9.307 -11.247 -5.031 +ATOM 4800 O PRO B 111 8.692 -12.016 -4.291 +ATOM 4801 CB PRO B 111 11.230 -10.180 -3.789 +ATOM 4802 CG PRO B 111 10.814 -10.530 -2.375 +ATOM 4803 CD PRO B 111 9.746 -9.499 -2.102 +ATOM 4804 N VAL B 112 9.486 -11.476 -6.329 +ATOM 4805 HG22 VAL B 112 6.406 -10.982 -7.348 +ATOM 4806 HG23 VAL B 112 6.796 -12.002 -6.131 +ATOM 4808 HG13 VAL B 112 7.583 -13.574 -9.634 +ATOM 4809 HG12 VAL B 112 6.455 -13.905 -8.501 +ATOM 4810 HB VAL B 112 8.103 -11.771 -8.585 +ATOM 4811 HG21 VAL B 112 5.800 -12.500 -7.328 +ATOM 4812 HG11 VAL B 112 7.979 -14.462 -8.323 +ATOM 4813 HA VAL B 112 8.704 -13.329 -6.225 +ATOM 4814 CA VAL B 112 8.989 -12.701 -6.952 +ATOM 4815 C VAL B 112 10.109 -13.373 -7.742 +ATOM 4816 O VAL B 112 10.692 -12.773 -8.647 +ATOM 4817 CB VAL B 112 7.799 -12.425 -7.905 +ATOM 4818 CG1 VAL B 112 7.420 -13.706 -8.658 +ATOM 4819 CG2 VAL B 112 6.592 -11.933 -7.106 +ATOM 4820 H VAL B 112 9.991 -10.735 -6.842 +ATOM 4821 N ILE B 113 10.412 -14.614 -7.374 +ATOM 4822 HD11 ILE B 113 14.486 -14.864 -6.537 +ATOM 4823 HG23 ILE B 113 14.015 -16.321 -8.048 +ATOM 4824 HD12 ILE B 113 13.930 -14.008 -5.263 +ATOM 4826 HD13 ILE B 113 13.264 -13.800 -6.739 +ATOM 4827 HG13 ILE B 113 13.089 -16.207 -5.177 +ATOM 4828 HG12 ILE B 113 11.872 -15.152 -5.371 +ATOM 4829 HB ILE B 113 11.558 -17.027 -6.738 +ATOM 4830 HG21 ILE B 113 13.013 -17.516 -8.542 +ATOM 4831 HG22 ILE B 113 13.803 -17.648 -7.116 +ATOM 4832 HA ILE B 113 11.999 -14.762 -8.556 +ATOM 4833 CA ILE B 113 11.447 -15.402 -8.038 +ATOM 4834 C ILE B 113 10.750 -16.302 -9.059 +ATOM 4835 O ILE B 113 9.970 -17.181 -8.686 +ATOM 4836 CB ILE B 113 12.200 -16.333 -7.044 +ATOM 4837 CG1 ILE B 113 12.680 -15.549 -5.819 +ATOM 4838 CG2 ILE B 113 13.364 -17.017 -7.752 +ATOM 4839 CD ILE B 113 13.666 -14.472 -6.112 +ATOM 4840 H ILE B 113 9.848 -14.976 -6.572 +ATOM 4841 N LEU B 114 11.016 -16.075 -10.341 +ATOM 4842 HB2 LEU B 114 9.730 -15.244 -12.406 +ATOM 4843 HB3 LEU B 114 11.063 -15.911 -13.074 +ATOM 4844 HG LEU B 114 9.635 -17.722 -13.806 +ATOM 4845 HA LEU B 114 9.557 -17.271 -11.044 +ATOM 4846 HD11 LEU B 114 7.838 -17.311 -12.304 +ATOM 4847 HD12 LEU B 114 7.288 -17.285 -13.842 +ATOM 4848 HD13 LEU B 114 7.547 -15.884 -13.043 +ATOM 4850 HD21 LEU B 114 9.066 -15.146 -14.937 +ATOM 4851 HD23 LEU B 114 8.808 -16.567 -15.697 +ATOM 4852 HD22 LEU B 114 10.331 -16.086 -15.360 +ATOM 4853 CA LEU B 114 10.417 -16.895 -11.384 +ATOM 4854 C LEU B 114 11.358 -18.050 -11.700 +ATOM 4855 O LEU B 114 12.552 -17.841 -11.904 +ATOM 4856 CB LEU B 114 10.189 -16.079 -12.655 +ATOM 4857 CG LEU B 114 9.311 -16.794 -13.690 +ATOM 4858 CD1 LEU B 114 7.868 -16.821 -13.174 +ATOM 4859 CD2 LEU B 114 9.385 -16.089 -15.034 +ATOM 4860 H LEU B 114 11.664 -15.291 -10.524 +ATOM 4861 N VAL B 115 10.822 -19.268 -11.715 +ATOM 4862 HG22 VAL B 115 12.642 -21.402 -9.045 +ATOM 4863 HG23 VAL B 115 11.270 -20.514 -9.048 +ATOM 4865 HG13 VAL B 115 13.281 -22.689 -10.492 +ATOM 4866 HG12 VAL B 115 12.978 -22.487 -12.083 +ATOM 4867 HB VAL B 115 10.717 -21.848 -10.771 +ATOM 4868 HG21 VAL B 115 12.604 -19.960 -9.814 +ATOM 4869 HG11 VAL B 115 12.043 -23.488 -11.194 +ATOM 4870 HA VAL B 115 12.500 -20.175 -12.330 +ATOM 4871 CA VAL B 115 11.605 -20.460 -12.039 +ATOM 4872 C VAL B 115 10.891 -21.082 -13.238 +ATOM 4873 O VAL B 115 10.045 -21.961 -13.079 +ATOM 4874 CB VAL B 115 11.629 -21.471 -10.860 +ATOM 4875 CG1 VAL B 115 12.566 -22.637 -11.186 +ATOM 4876 CG2 VAL B 115 12.076 -20.775 -9.578 +ATOM 4877 H VAL B 115 9.808 -19.299 -11.479 +ATOM 4878 N PRO B 116 11.207 -20.605 -14.457 +ATOM 4879 HB2 PRO B 116 11.054 -20.436 -17.637 +ATOM 4880 HB3 PRO B 116 10.377 -19.273 -16.714 +ATOM 4881 HG3 PRO B 116 12.630 -18.768 -16.633 +ATOM 4882 HD2 PRO B 116 13.012 -19.655 -14.258 +ATOM 4883 HD3 PRO B 116 11.764 -18.632 -14.506 +ATOM 4884 HA PRO B 116 9.580 -21.039 -15.637 +ATOM 4885 HG2 PRO B 116 13.033 -20.340 -16.449 +ATOM 4886 CA PRO B 116 10.600 -21.094 -15.699 +ATOM 4887 C PRO B 116 11.034 -22.490 -16.106 +ATOM 4888 O PRO B 116 12.201 -22.854 -15.975 +ATOM 4889 CB PRO B 116 11.013 -20.040 -16.723 +ATOM 4890 CG PRO B 116 12.351 -19.642 -16.245 +ATOM 4891 CD PRO B 116 12.156 -19.516 -14.745 +ATOM 4892 N PHE B 117 10.070 -23.255 -16.606 +ATOM 4893 HB2 PHE B 117 8.743 -25.307 -15.877 +ATOM 4894 HB3 PHE B 117 9.663 -26.507 -16.495 +ATOM 4900 HA PHE B 117 11.283 -24.736 -17.171 +ATOM 4902 CA PHE B 117 10.295 -24.626 -17.049 +ATOM 4903 C PHE B 117 9.655 -24.835 -18.412 +ATOM 4904 O PHE B 117 8.539 -24.374 -18.662 +ATOM 4905 CB PHE B 117 9.666 -25.615 -16.064 +ATOM 4906 CG PHE B 117 10.394 -25.728 -14.761 +ATOM 4907 CD1 PHE B 117 11.508 -26.555 -14.641 +ATOM 4908 CD2 PHE B 117 9.955 -25.021 -13.642 +ATOM 4909 CE1 PHE B 117 12.177 -26.681 -13.418 +ATOM 4910 CE2 PHE B 117 10.615 -25.136 -12.415 +ATOM 4911 CZ PHE B 117 11.727 -25.969 -12.301 +ATOM 4912 HZ PHE B 117 12.203 -26.060 -11.432 +ATOM 4913 HE1 PHE B 117 12.976 -27.283 -13.350 +ATOM 4914 HE2 PHE B 117 10.281 -24.615 -11.618 +ATOM 4915 H PHE B 117 9.133 -22.789 -16.655 +ATOM 4916 HD2 PHE B 117 9.158 -24.423 -13.717 +ATOM 4917 HD1 PHE B 117 11.838 -27.063 -15.428 +ATOM 4918 N THR B 118 10.367 -25.538 -19.284 +ATOM 4920 HG23 THR B 118 12.179 -23.863 -21.873 +ATOM 4921 HB THR B 118 9.983 -23.919 -21.430 +ATOM 4923 HG21 THR B 118 12.176 -25.360 -22.530 +ATOM 4924 HG22 THR B 118 12.258 -25.179 -20.907 +ATOM 4925 HA THR B 118 8.875 -25.888 -20.584 +ATOM 4926 CA THR B 118 9.873 -25.854 -20.611 +ATOM 4927 C THR B 118 10.390 -27.228 -21.004 +ATOM 4928 O THR B 118 11.523 -27.586 -20.680 +ATOM 4929 CB THR B 118 10.346 -24.840 -21.672 +ATOM 4930 OG1 THR B 118 9.813 -25.211 -22.949 +ATOM 4931 CG2 THR B 118 11.864 -24.808 -21.752 +ATOM 4932 H THR B 118 11.303 -25.840 -18.934 +ATOM 4933 HG1 THR B 118 8.817 -25.334 -22.890 +ATOM 4934 N GLU B 119 9.547 -27.995 -21.686 +ATOM 4935 HB2 GLU B 119 7.988 -29.942 -22.551 +ATOM 4936 HB3 GLU B 119 9.030 -31.181 -22.341 +ATOM 4938 HG3 GLU B 119 7.882 -29.638 -20.230 +ATOM 4939 HA GLU B 119 10.679 -29.674 -21.608 +ATOM 4940 HG2 GLU B 119 8.924 -30.877 -20.022 +ATOM 4941 CA GLU B 119 9.916 -29.327 -22.145 +ATOM 4942 C GLU B 119 10.328 -29.227 -23.612 +ATOM 4943 O GLU B 119 10.685 -30.223 -24.237 +ATOM 4944 CB GLU B 119 8.738 -30.291 -21.985 +ATOM 4945 CG GLU B 119 8.180 -30.524 -20.590 +ATOM 4946 CD GLU B 119 7.029 -31.472 -20.478 +ATOM 4947 OE1 GLU B 119 6.531 -32.054 -21.433 +ATOM 4948 OE2 GLU B 119 6.625 -31.595 -19.304 +ATOM 4949 H GLU B 119 8.614 -27.567 -21.861 +ATOM 4950 N HIE B 120 10.263 -28.013 -24.154 +ATOM 4953 HB2 HIE B 120 9.058 -26.488 -25.985 +ATOM 4954 HB3 HIE B 120 9.741 -27.149 -27.313 +ATOM 4955 HA HIE B 120 11.053 -28.595 -25.911 +ATOM 4957 CA HIE B 120 10.646 -27.763 -25.539 +ATOM 4958 C HIE B 120 11.693 -26.663 -25.559 +ATOM 4959 O HIE B 120 11.432 -25.553 -26.027 +ATOM 4960 CB HIE B 120 9.439 -27.337 -26.371 +ATOM 4961 CG HIE B 120 8.351 -28.360 -26.422 +ATOM 4962 H HIE B 120 9.920 -27.269 -23.512 +ATOM 4963 CD2 HIE B 120 7.923 -29.156 -27.429 +ATOM 4964 HE2 HIE B 120 6.372 -30.599 -27.450 +ATOM 4965 HE1 HIE B 120 6.009 -30.001 -25.066 +ATOM 4966 CE1 HIE B 120 6.695 -29.599 -25.666 +ATOM 4967 ND1 HIE B 120 7.563 -28.662 -25.332 +ATOM 4968 NE2 HIE B 120 6.892 -29.916 -26.934 +ATOM 4969 HD2 HIE B 120 8.287 -29.187 -28.356 +ATOM 4970 N PRO B 121 12.900 -26.963 -25.047 +ATOM 4971 HB2 PRO B 121 15.675 -27.334 -25.092 +ATOM 4972 HB3 PRO B 121 15.751 -26.329 -23.808 +ATOM 4973 HG3 PRO B 121 14.069 -27.471 -22.713 +ATOM 4974 HD2 PRO B 121 13.566 -28.896 -25.169 +ATOM 4975 HD3 PRO B 121 12.506 -28.650 -23.952 +ATOM 4976 HA PRO B 121 13.830 -25.284 -24.315 +ATOM 4977 HG2 PRO B 121 14.979 -28.669 -23.348 +ATOM 4978 CA PRO B 121 14.030 -26.033 -24.976 +ATOM 4979 C PRO B 121 14.432 -25.463 -26.325 +ATOM 4980 O PRO B 121 15.080 -24.424 -26.391 +ATOM 4981 CB PRO B 121 15.145 -26.886 -24.373 +ATOM 4982 CG PRO B 121 14.407 -27.884 -23.549 +ATOM 4983 CD PRO B 121 13.270 -28.264 -24.461 +ATOM 4984 N GLU B 122 14.054 -26.148 -27.398 +ATOM 4985 HB2 GLU B 122 14.904 -26.635 -30.509 +ATOM 4986 HB3 GLU B 122 14.694 -27.674 -29.268 +ATOM 4988 HG3 GLU B 122 13.057 -27.763 -31.072 +ATOM 4989 HA GLU B 122 15.359 -25.377 -28.753 +ATOM 4990 HG2 GLU B 122 12.476 -26.375 -30.438 +ATOM 4991 CA GLU B 122 14.401 -25.702 -28.741 +ATOM 4992 C GLU B 122 13.484 -24.586 -29.229 +ATOM 4993 O GLU B 122 13.869 -23.779 -30.075 +ATOM 4994 CB GLU B 122 14.347 -26.874 -29.730 +ATOM 4995 CG GLU B 122 12.951 -27.220 -30.256 +ATOM 4996 CD GLU B 122 12.104 -28.022 -29.279 +ATOM 4997 OE1 GLU B 122 12.509 -28.188 -28.112 +ATOM 4998 OE2 GLU B 122 11.021 -28.487 -29.690 +ATOM 4999 H GLU B 122 13.505 -27.005 -27.201 +ATOM 5000 N LYS B 123 12.271 -24.535 -28.692 +ATOM 5001 HB2 LYS B 123 10.027 -24.001 -27.570 +ATOM 5002 HB3 LYS B 123 9.359 -23.023 -28.693 +ATOM 5004 HD2 LYS B 123 7.779 -25.302 -27.795 +ATOM 5005 HD3 LYS B 123 7.345 -24.300 -29.009 +ATOM 5006 HG3 LYS B 123 9.759 -25.852 -28.923 +ATOM 5007 HG2 LYS B 123 9.316 -24.921 -30.189 +ATOM 5008 HE3 LYS B 123 7.543 -27.160 -29.175 +ATOM 5009 HE2 LYS B 123 7.279 -26.206 -30.473 +ATOM 5010 HA LYS B 123 11.218 -23.561 -30.122 +ATOM 5011 CA LYS B 123 11.326 -23.516 -29.106 +ATOM 5012 C LYS B 123 11.732 -22.096 -28.732 +ATOM 5013 O LYS B 123 12.559 -21.865 -27.849 +ATOM 5014 CB LYS B 123 9.937 -23.821 -28.545 +ATOM 5015 CG LYS B 123 9.273 -25.022 -29.195 +ATOM 5016 CD LYS B 123 7.820 -25.141 -28.775 +ATOM 5017 CE LYS B 123 7.133 -26.298 -29.485 +ATOM 5018 NZ LYS B 123 5.669 -26.327 -29.208 +ATOM 5019 HZ1 LYS B 123 5.361 -27.276 -29.157 +ATOM 5020 HZ3 LYS B 123 5.488 -25.869 -28.339 +ATOM 5021 HZ2 LYS B 123 5.184 -25.855 -29.944 +ATOM 5022 H LYS B 123 12.072 -25.257 -27.983 +ATOM 5023 N GLU B 124 11.126 -21.153 -29.436 +ATOM 5024 HB2 GLU B 124 10.752 -18.994 -31.046 +ATOM 5025 HB3 GLU B 124 9.514 -19.402 -30.063 +ATOM 5027 HG3 GLU B 124 11.036 -17.023 -29.953 +ATOM 5028 HA GLU B 124 12.300 -19.499 -29.510 +ATOM 5029 HG2 GLU B 124 9.948 -17.452 -28.814 +ATOM 5030 CA GLU B 124 11.361 -19.736 -29.231 +ATOM 5031 C GLU B 124 11.163 -19.356 -27.762 +ATOM 5032 O GLU B 124 10.257 -19.855 -27.089 +ATOM 5033 CB GLU B 124 10.398 -18.956 -30.119 +ATOM 5034 CG GLU B 124 10.209 -17.510 -29.756 +ATOM 5035 CD GLU B 124 9.102 -16.873 -30.573 +ATOM 5036 OE1 GLU B 124 8.010 -17.476 -30.652 +ATOM 5037 OE2 GLU B 124 9.317 -15.775 -31.131 +ATOM 5038 H GLU B 124 10.458 -21.521 -30.159 +ATOM 5039 N LYS B 125 12.034 -18.491 -27.259 +ATOM 5040 HB2 LYS B 125 13.775 -17.102 -25.886 +ATOM 5041 HB3 LYS B 125 13.203 -17.382 -24.383 +ATOM 5043 HD2 LYS B 125 16.146 -19.485 -24.663 +ATOM 5044 HD3 LYS B 125 15.998 -17.965 -25.242 +ATOM 5045 HG3 LYS B 125 14.299 -19.411 -26.099 +ATOM 5046 HG2 LYS B 125 13.772 -19.658 -24.573 +ATOM 5047 HE3 LYS B 125 15.097 -18.808 -22.645 +ATOM 5048 HE2 LYS B 125 14.977 -17.286 -23.225 +ATOM 5049 HA LYS B 125 11.469 -18.744 -25.340 +ATOM 5050 CA LYS B 125 11.930 -18.043 -25.877 +ATOM 5051 C LYS B 125 11.091 -16.775 -25.855 +ATOM 5052 O LYS B 125 11.515 -15.732 -26.349 +ATOM 5053 CB LYS B 125 13.319 -17.765 -25.297 +ATOM 5054 CG LYS B 125 14.202 -18.999 -25.192 +ATOM 5055 CD LYS B 125 15.590 -18.659 -24.657 +ATOM 5056 CE LYS B 125 15.533 -18.122 -23.234 +ATOM 5057 NZ LYS B 125 16.889 -17.813 -22.702 +ATOM 5058 HZ1 LYS B 125 17.108 -18.450 -21.964 +ATOM 5059 HZ3 LYS B 125 17.562 -17.906 -23.435 +ATOM 5060 HZ2 LYS B 125 16.902 -16.877 -22.352 +ATOM 5061 H LYS B 125 12.769 -18.174 -27.913 +ATOM 5062 N LYS B 126 9.893 -16.877 -25.297 +ATOM 5063 HB2 LYS B 126 7.537 -16.705 -26.321 +ATOM 5064 HB3 LYS B 126 7.225 -15.118 -26.099 +ATOM 5066 HD2 LYS B 126 7.749 -15.094 -29.598 +ATOM 5067 HD3 LYS B 126 6.636 -15.776 -28.616 +ATOM 5068 HG3 LYS B 126 8.945 -16.301 -28.050 +ATOM 5069 HG2 LYS B 126 9.125 -14.730 -27.639 +ATOM 5070 HE3 LYS B 126 7.525 -13.049 -28.472 +ATOM 5071 HE2 LYS B 126 6.470 -13.723 -27.423 +ATOM 5072 HA LYS B 126 9.529 -14.888 -25.362 +ATOM 5073 CA LYS B 126 8.993 -15.733 -25.218 +ATOM 5074 C LYS B 126 8.311 -15.657 -23.869 +ATOM 5075 O LYS B 126 8.074 -16.670 -23.212 +ATOM 5076 CB LYS B 126 7.930 -15.789 -26.316 +ATOM 5077 CG LYS B 126 8.471 -15.490 -27.697 +ATOM 5078 CD LYS B 126 7.368 -15.106 -28.679 +ATOM 5079 CE LYS B 126 6.798 -13.732 -28.370 +ATOM 5080 NZ LYS B 126 5.680 -13.399 -29.281 +ATOM 5081 HZ1 LYS B 126 6.043 -13.142 -30.178 +ATOM 5082 HZ3 LYS B 126 5.080 -14.194 -29.381 +ATOM 5083 HZ2 LYS B 126 5.156 -12.634 -28.904 +ATOM 5084 H LYS B 126 9.657 -17.818 -24.931 +ATOM 5085 N MET B 127 7.972 -14.444 -23.463 +ATOM 5086 HB3 MET B 127 8.843 -13.193 -21.206 +ATOM 5087 HA MET B 127 6.769 -15.071 -21.985 +ATOM 5089 HG3 MET B 127 7.359 -15.055 -19.557 +ATOM 5090 HB2 MET B 127 9.097 -14.807 -21.198 +ATOM 5091 HE3 MET B 127 9.922 -16.114 -17.791 +ATOM 5092 HE2 MET B 127 10.954 -15.452 -18.870 +ATOM 5093 HE1 MET B 127 9.552 -16.115 -19.382 +ATOM 5094 HG2 MET B 127 7.151 -13.436 -19.548 +ATOM 5095 CA MET B 127 7.335 -14.262 -22.176 +ATOM 5096 C MET B 127 6.429 -13.051 -22.211 +ATOM 5097 O MET B 127 6.751 -12.037 -22.827 +ATOM 5098 CB MET B 127 8.395 -14.090 -21.090 +ATOM 5099 CG MET B 127 7.848 -14.169 -19.666 +ATOM 5100 SD MET B 127 9.167 -14.007 -18.455 +ATOM 5101 CE MET B 127 9.993 -15.605 -18.646 +ATOM 5102 H MET B 127 8.193 -13.679 -24.116 +ATOM 5103 N ASN B 128 5.276 -13.177 -21.574 +ATOM 5106 HB2 ASN B 128 2.784 -13.357 -21.063 +ATOM 5107 HB3 ASN B 128 3.328 -12.520 -19.770 +ATOM 5109 HA ASN B 128 4.185 -11.762 -22.446 +ATOM 5110 CA ASN B 128 4.341 -12.070 -21.519 +ATOM 5111 C ASN B 128 5.068 -10.943 -20.792 +ATOM 5112 O ASN B 128 5.765 -11.186 -19.808 +ATOM 5113 CB ASN B 128 3.090 -12.468 -20.735 +ATOM 5114 CG ASN B 128 1.964 -11.473 -20.905 +ATOM 5115 H ASN B 128 5.109 -14.098 -21.137 +ATOM 5116 OD1 ASN B 128 1.008 -11.720 -21.650 +ATOM 5117 ND2 ASN B 128 2.076 -10.332 -20.233 +ATOM 5118 HD22 ASN B 128 1.362 -9.635 -20.299 +ATOM 5119 HD21 ASN B 128 2.879 -10.168 -19.658 +ATOM 5120 N LEU B 129 4.915 -9.722 -21.288 +ATOM 5121 HB2 LEU B 129 5.410 -7.308 -22.329 +ATOM 5122 HB3 LEU B 129 4.079 -7.290 -21.383 +ATOM 5123 HG LEU B 129 5.349 -5.953 -19.806 +ATOM 5124 HA LEU B 129 6.561 -8.637 -20.829 +ATOM 5125 HD11 LEU B 129 7.526 -6.480 -20.609 +ATOM 5126 HD12 LEU B 129 7.298 -4.863 -20.646 +ATOM 5127 HD13 LEU B 129 7.185 -5.735 -22.022 +ATOM 5129 HD21 LEU B 129 4.868 -4.796 -22.399 +ATOM 5130 HD23 LEU B 129 5.009 -3.935 -21.019 +ATOM 5131 HD22 LEU B 129 3.745 -4.947 -21.225 +ATOM 5132 CA LEU B 129 5.559 -8.558 -20.687 +ATOM 5133 C LEU B 129 5.300 -8.432 -19.186 +ATOM 5134 O LEU B 129 6.216 -8.132 -18.415 +ATOM 5135 CB LEU B 129 5.079 -7.283 -21.385 +ATOM 5136 CG LEU B 129 5.524 -5.942 -20.786 +ATOM 5137 CD1 LEU B 129 7.008 -5.738 -21.037 +ATOM 5138 CD2 LEU B 129 4.716 -4.806 -21.412 +ATOM 5139 H LEU B 129 4.306 -9.666 -22.130 +ATOM 5140 N MET B 130 4.057 -8.659 -18.769 +ATOM 5141 HB3 MET B 130 1.978 -8.580 -16.185 +ATOM 5142 HA MET B 130 3.902 -7.580 -17.071 +ATOM 5144 HG3 MET B 130 0.347 -8.079 -17.726 +ATOM 5145 HB2 MET B 130 2.031 -9.775 -17.297 +ATOM 5146 HE3 MET B 130 0.718 -4.680 -16.801 +ATOM 5147 HE2 MET B 130 1.736 -5.592 -15.906 +ATOM 5148 HE1 MET B 130 0.288 -6.194 -16.362 +ATOM 5149 HG2 MET B 130 1.328 -8.415 -18.987 +ATOM 5150 CA MET B 130 3.703 -8.530 -17.355 +ATOM 5151 C MET B 130 4.511 -9.465 -16.478 +ATOM 5152 O MET B 130 4.891 -9.109 -15.353 +ATOM 5153 CB MET B 130 2.213 -8.796 -17.141 +ATOM 5154 CG MET B 130 1.316 -7.987 -18.053 +ATOM 5155 SD MET B 130 1.795 -6.256 -18.141 +ATOM 5156 CE MET B 130 1.050 -5.607 -16.632 +ATOM 5157 H MET B 130 3.386 -8.925 -19.506 +ATOM 5158 N ILE B 131 4.780 -10.663 -16.980 +ATOM 5159 HD11 ILE B 131 3.781 -13.889 -14.688 +ATOM 5160 HG23 ILE B 131 5.956 -14.004 -14.994 +ATOM 5161 HD12 ILE B 131 2.341 -13.640 -15.417 +ATOM 5163 HD13 ILE B 131 3.319 -12.375 -15.087 +ATOM 5164 HG13 ILE B 131 3.905 -14.453 -16.985 +ATOM 5165 HG12 ILE B 131 3.442 -12.950 -17.387 +ATOM 5166 HB ILE B 131 5.719 -13.043 -17.701 +ATOM 5167 HG21 ILE B 131 7.228 -13.700 -15.976 +ATOM 5168 HG22 ILE B 131 6.201 -14.923 -16.325 +ATOM 5169 HA ILE B 131 5.260 -11.514 -15.255 +ATOM 5170 CA ILE B 131 5.557 -11.610 -16.203 +ATOM 5171 C ILE B 131 7.026 -11.196 -16.239 +ATOM 5172 O ILE B 131 7.692 -11.146 -15.203 +ATOM 5173 CB ILE B 131 5.420 -13.052 -16.756 +ATOM 5174 CG1 ILE B 131 3.953 -13.491 -16.722 +ATOM 5175 CG2 ILE B 131 6.279 -14.006 -15.939 +ATOM 5176 CD ILE B 131 3.287 -13.334 -15.352 +ATOM 5177 H ILE B 131 4.407 -10.847 -17.919 +ATOM 5178 N ALA B 132 7.518 -10.885 -17.438 +ATOM 5179 HB2 ALA B 132 10.043 -10.767 -19.361 +ATOM 5180 HB3 ALA B 132 9.305 -9.312 -19.304 +ATOM 5181 HB1 ALA B 132 8.442 -10.652 -19.655 +ATOM 5182 HA ALA B 132 9.508 -11.260 -17.324 +ATOM 5184 CA ALA B 132 8.913 -10.492 -17.632 +ATOM 5185 C ALA B 132 9.304 -9.241 -16.869 +ATOM 5186 O ALA B 132 10.462 -9.077 -16.500 +ATOM 5187 CB ALA B 132 9.201 -10.288 -19.117 +ATOM 5188 H ALA B 132 6.829 -10.946 -18.217 +ATOM 5189 N GLN B 133 8.347 -8.350 -16.644 +ATOM 5192 HB2 GLN B 133 7.581 -6.238 -17.493 +ATOM 5193 HB3 GLN B 133 7.111 -5.703 -16.023 +ATOM 5195 HG3 GLN B 133 8.974 -4.313 -15.879 +ATOM 5196 HA GLN B 133 9.635 -6.960 -15.969 +ATOM 5197 HG2 GLN B 133 8.215 -4.018 -17.295 +ATOM 5198 CA GLN B 133 8.642 -7.116 -15.928 +ATOM 5199 C GLN B 133 8.252 -7.232 -14.454 +ATOM 5200 O GLN B 133 8.925 -6.682 -13.585 +ATOM 5201 CB GLN B 133 7.905 -5.945 -16.589 +ATOM 5202 CG GLN B 133 8.748 -4.684 -16.778 +ATOM 5203 CD GLN B 133 10.047 -4.953 -17.532 +ATOM 5204 H GLN B 133 7.415 -8.598 -17.006 +ATOM 5205 HE22 GLN B 133 10.900 -3.356 -16.630 +ATOM 5206 OE1 GLN B 133 10.139 -5.887 -18.333 +ATOM 5207 NE2 GLN B 133 11.054 -4.120 -17.285 +ATOM 5208 HE21 GLN B 133 11.958 -4.244 -17.740 +ATOM 5209 N GLY B 134 7.168 -7.953 -14.176 +ATOM 5210 HA3 GLY B 134 5.821 -8.590 -12.796 +ATOM 5211 HA2 GLY B 134 6.571 -7.198 -12.388 +ATOM 5213 CA GLY B 134 6.721 -8.115 -12.803 +ATOM 5214 C GLY B 134 7.701 -8.895 -11.943 +ATOM 5215 O GLY B 134 7.965 -8.536 -10.792 +ATOM 5216 H GLY B 134 6.695 -8.369 -14.993 +ATOM 5217 N VAL B 135 8.234 -9.976 -12.502 +ATOM 5218 HG22 VAL B 135 7.814 -12.829 -12.024 +ATOM 5219 HG23 VAL B 135 8.838 -13.951 -12.629 +ATOM 5221 HG13 VAL B 135 11.656 -12.095 -12.362 +ATOM 5222 HG12 VAL B 135 10.993 -13.565 -12.614 +ATOM 5223 HB VAL B 135 9.820 -11.653 -13.601 +ATOM 5224 HG21 VAL B 135 8.012 -12.967 -13.641 +ATOM 5225 HG11 VAL B 135 10.784 -12.810 -11.182 +ATOM 5226 HA VAL B 135 8.772 -11.144 -10.956 +ATOM 5227 CA VAL B 135 9.195 -10.822 -11.802 +ATOM 5228 C VAL B 135 10.417 -9.989 -11.431 +ATOM 5229 O VAL B 135 10.849 -9.133 -12.202 +ATOM 5230 CB VAL B 135 9.608 -12.019 -12.700 +ATOM 5231 CG1 VAL B 135 10.863 -12.676 -12.171 +ATOM 5232 CG2 VAL B 135 8.466 -13.032 -12.753 +ATOM 5233 H VAL B 135 7.910 -10.166 -13.475 +ATOM 5234 N THR B 136 10.972 -10.230 -10.248 +ATOM 5236 HG23 THR B 136 10.928 -7.158 -8.017 +ATOM 5237 HB THR B 136 12.767 -8.442 -8.073 +ATOM 5239 HG21 THR B 136 10.066 -8.464 -7.543 +ATOM 5240 HG22 THR B 136 10.194 -8.101 -9.131 +ATOM 5241 HA THR B 136 12.201 -8.635 -10.389 +ATOM 5242 CA THR B 136 12.127 -9.459 -9.812 +ATOM 5243 C THR B 136 13.418 -10.261 -9.960 +ATOM 5244 O THR B 136 14.503 -9.693 -10.096 +ATOM 5245 CB THR B 136 11.936 -8.967 -8.348 +ATOM 5246 OG1 THR B 136 11.797 -10.088 -7.462 +ATOM 5247 CG2 THR B 136 10.667 -8.094 -8.251 +ATOM 5248 H THR B 136 10.531 -10.976 -9.694 +ATOM 5249 HG1 THR B 136 11.434 -10.882 -7.960 +ATOM 5250 N THR B 137 13.290 -11.580 -9.955 +ATOM 5252 HG23 THR B 137 16.996 -13.346 -9.161 +ATOM 5253 HB THR B 137 14.244 -13.394 -8.241 +ATOM 5255 HG21 THR B 137 15.973 -14.481 -9.741 +ATOM 5256 HG22 THR B 137 16.305 -14.422 -8.142 +ATOM 5257 HA THR B 137 15.152 -11.969 -10.624 +ATOM 5258 CA THR B 137 14.441 -12.459 -10.104 +ATOM 5259 C THR B 137 14.071 -13.717 -10.866 +ATOM 5260 O THR B 137 13.110 -14.401 -10.520 +ATOM 5261 CB THR B 137 14.986 -12.918 -8.759 +ATOM 5262 OG1 THR B 137 15.398 -11.782 -7.996 +ATOM 5263 CG2 THR B 137 16.168 -13.875 -8.969 +ATOM 5264 H THR B 137 12.317 -11.925 -9.838 +ATOM 5265 HG1 THR B 137 16.311 -11.935 -7.603 +ATOM 5266 N ILE B 138 14.835 -14.023 -11.906 +ATOM 5267 HD11 ILE B 138 12.983 -15.707 -16.430 +ATOM 5268 HG23 ILE B 138 16.478 -14.730 -14.546 +ATOM 5269 HD12 ILE B 138 13.821 -17.053 -16.817 +ATOM 5271 HD13 ILE B 138 14.542 -15.591 -16.896 +ATOM 5272 HG13 ILE B 138 13.656 -16.859 -14.471 +ATOM 5273 HG12 ILE B 138 15.209 -16.749 -14.932 +ATOM 5274 HB ILE B 138 13.620 -14.438 -14.336 +ATOM 5275 HG21 ILE B 138 15.724 -13.323 -14.191 +ATOM 5276 HG22 ILE B 138 15.542 -13.998 -15.669 +ATOM 5277 HA ILE B 138 13.746 -15.638 -12.280 +ATOM 5278 CA ILE B 138 14.577 -15.231 -12.663 +ATOM 5279 C ILE B 138 15.698 -16.237 -12.428 +ATOM 5280 O ILE B 138 16.879 -15.894 -12.441 +ATOM 5281 CB ILE B 138 14.450 -14.956 -14.192 +ATOM 5282 CG1 ILE B 138 14.322 -16.288 -14.953 +ATOM 5283 CG2 ILE B 138 15.656 -14.183 -14.694 +ATOM 5284 CD ILE B 138 13.877 -16.147 -16.405 +ATOM 5285 H ILE B 138 15.590 -13.356 -12.114 +ATOM 5286 N ILE B 139 15.306 -17.479 -12.187 +ATOM 5287 HD11 ILE B 139 15.815 -18.557 -7.860 +ATOM 5288 HG23 ILE B 139 18.118 -19.984 -10.680 +ATOM 5289 HD12 ILE B 139 17.058 -17.530 -7.603 +ATOM 5291 HD13 ILE B 139 17.353 -19.086 -7.997 +ATOM 5292 HG13 ILE B 139 16.133 -17.152 -9.740 +ATOM 5293 HG12 ILE B 139 17.663 -17.673 -9.879 +ATOM 5294 HB ILE B 139 15.340 -19.304 -10.283 +ATOM 5295 HG21 ILE B 139 16.871 -20.982 -11.033 +ATOM 5296 HG22 ILE B 139 17.185 -20.584 -9.478 +ATOM 5297 HA ILE B 139 17.096 -18.284 -12.390 +ATOM 5298 CA ILE B 139 16.247 -18.572 -11.993 +ATOM 5299 C ILE B 139 15.701 -19.675 -12.890 +ATOM 5300 O ILE B 139 14.697 -20.315 -12.563 +ATOM 5301 CB ILE B 139 16.268 -19.062 -10.543 +ATOM 5302 CG1 ILE B 139 16.738 -17.937 -9.617 +ATOM 5303 CG2 ILE B 139 17.193 -20.260 -10.423 +ATOM 5304 CD ILE B 139 16.741 -18.312 -8.133 +ATOM 5305 H ILE B 139 14.269 -17.606 -12.148 +ATOM 5306 N ASP B 140 16.358 -19.881 -14.028 +ATOM 5307 HB2 ASP B 140 17.176 -20.074 -16.425 +ATOM 5308 HB3 ASP B 140 17.742 -21.464 -15.783 +ATOM 5309 HA ASP B 140 15.026 -20.579 -15.354 +ATOM 5311 CA ASP B 140 15.922 -20.882 -14.995 +ATOM 5312 C ASP B 140 15.709 -22.245 -14.355 +ATOM 5313 O ASP B 140 16.637 -22.841 -13.812 +ATOM 5314 CB ASP B 140 16.942 -20.994 -16.134 +ATOM 5315 CG ASP B 140 16.402 -21.762 -17.321 +ATOM 5316 OD1 ASP B 140 16.914 -22.859 -17.611 +ATOM 5317 OD2 ASP B 140 15.455 -21.267 -17.962 +ATOM 5318 H ASP B 140 17.193 -19.278 -14.165 +ATOM 5319 N GLY B 141 14.478 -22.731 -14.414 +ATOM 5320 HA3 GLY B 141 13.188 -24.200 -13.882 +ATOM 5321 HA2 GLY B 141 14.440 -24.020 -12.851 +ATOM 5323 CA GLY B 141 14.184 -24.025 -13.831 +ATOM 5324 C GLY B 141 14.925 -25.145 -14.535 +ATOM 5325 O GLY B 141 15.342 -26.115 -13.907 +ATOM 5326 H GLY B 141 13.786 -22.136 -14.887 +ATOM 5327 N ASN B 142 15.102 -24.995 -15.842 +ATOM 5330 HB2 ASN B 142 15.567 -24.768 -18.315 +ATOM 5331 HB3 ASN B 142 16.136 -26.254 -18.683 +ATOM 5333 HA ASN B 142 15.400 -26.907 -16.384 +ATOM 5334 CA ASN B 142 15.778 -25.995 -16.658 +ATOM 5335 C ASN B 142 17.287 -26.074 -16.484 +ATOM 5336 O ASN B 142 17.873 -27.144 -16.614 +ATOM 5337 CB ASN B 142 15.474 -25.745 -18.138 +ATOM 5338 CG ASN B 142 14.083 -26.181 -18.529 +ATOM 5339 H ASN B 142 14.718 -24.106 -16.232 +ATOM 5340 OD1 ASN B 142 13.777 -27.370 -18.528 +ATOM 5341 ND2 ASN B 142 13.230 -25.222 -18.862 +ATOM 5342 HD22 ASN B 142 12.291 -25.446 -19.125 +ATOM 5343 HD21 ASN B 142 13.525 -24.263 -18.851 +ATOM 5344 N THR B 143 17.916 -24.948 -16.180 +ATOM 5346 HG23 THR B 143 21.911 -24.617 -17.012 +ATOM 5347 HB THR B 143 19.463 -23.035 -17.017 +ATOM 5349 HG21 THR B 143 21.620 -23.363 -16.004 +ATOM 5350 HG22 THR B 143 21.793 -23.100 -17.608 +ATOM 5351 HA THR B 143 19.730 -25.844 -16.318 +ATOM 5352 CA THR B 143 19.366 -24.912 -16.062 +ATOM 5353 C THR B 143 19.939 -24.548 -14.698 +ATOM 5354 O THR B 143 21.049 -24.959 -14.362 +ATOM 5355 CB THR B 143 19.943 -23.928 -17.111 +ATOM 5356 OG1 THR B 143 19.693 -24.439 -18.427 +ATOM 5357 CG2 THR B 143 21.440 -23.736 -16.918 +ATOM 5358 H THR B 143 17.306 -24.125 -16.039 +ATOM 5359 HG1 THR B 143 18.810 -24.920 -18.453 +ATOM 5360 N GLU B 144 19.185 -23.796 -13.906 +ATOM 5361 HB2 GLU B 144 18.982 -21.429 -12.472 +ATOM 5362 HB3 GLU B 144 20.510 -21.605 -11.926 +ATOM 5364 HG3 GLU B 144 19.875 -21.705 -14.673 +ATOM 5365 HA GLU B 144 20.601 -23.760 -12.445 +ATOM 5366 HG2 GLU B 144 21.350 -21.519 -13.999 +ATOM 5367 CA GLU B 144 19.681 -23.352 -12.610 +ATOM 5368 C GLU B 144 18.762 -23.702 -11.461 +ATOM 5369 O GLU B 144 18.773 -23.025 -10.434 +ATOM 5370 CB GLU B 144 19.864 -21.838 -12.631 +ATOM 5371 CG GLU B 144 20.393 -21.307 -13.939 +ATOM 5372 CD GLU B 144 20.253 -19.802 -14.048 +ATOM 5373 OE1 GLU B 144 19.107 -19.303 -13.990 +ATOM 5374 OE2 GLU B 144 21.289 -19.121 -14.190 +ATOM 5375 H GLU B 144 18.250 -23.562 -14.276 +ATOM 5376 N PHE B 145 17.966 -24.748 -11.627 +ATOM 5377 HB2 PHE B 145 16.210 -26.505 -11.899 +ATOM 5378 HB3 PHE B 145 17.069 -27.207 -10.700 +ATOM 5384 HA PHE B 145 16.348 -24.423 -10.504 +ATOM 5386 CA PHE B 145 17.037 -25.151 -10.585 +ATOM 5387 C PHE B 145 17.744 -25.237 -9.238 +ATOM 5388 O PHE B 145 17.218 -24.777 -8.221 +ATOM 5389 CB PHE B 145 16.413 -26.504 -10.931 +ATOM 5390 CG PHE B 145 15.140 -26.793 -10.188 +ATOM 5391 CD1 PHE B 145 14.579 -25.845 -9.334 +ATOM 5392 CD2 PHE B 145 14.480 -28.005 -10.363 +ATOM 5393 CE1 PHE B 145 13.383 -26.099 -8.669 +ATOM 5394 CE2 PHE B 145 13.282 -28.270 -9.703 +ATOM 5395 CZ PHE B 145 12.730 -27.316 -8.854 +ATOM 5396 HZ PHE B 145 11.873 -27.497 -8.380 +ATOM 5397 HE1 PHE B 145 12.996 -25.402 -8.056 +ATOM 5398 HE2 PHE B 145 12.819 -29.158 -9.844 +ATOM 5399 H PHE B 145 18.062 -25.236 -12.534 +ATOM 5400 HD2 PHE B 145 14.870 -28.697 -10.972 +ATOM 5401 HD1 PHE B 145 15.037 -24.971 -9.196 +ATOM 5402 N GLU B 146 18.946 -25.807 -9.250 +ATOM 5403 HB2 GLU B 146 21.552 -25.950 -9.047 +ATOM 5404 HB3 GLU B 146 21.641 -26.669 -7.584 +ATOM 5406 HG3 GLU B 146 20.590 -27.894 -9.943 +ATOM 5407 HA GLU B 146 19.316 -26.709 -7.458 +ATOM 5408 HG2 GLU B 146 20.679 -28.611 -8.479 +ATOM 5409 CA GLU B 146 19.752 -25.992 -8.048 +ATOM 5410 C GLU B 146 19.976 -24.734 -7.217 +ATOM 5411 O GLU B 146 20.108 -24.809 -5.994 +ATOM 5412 CB GLU B 146 21.093 -26.595 -8.425 +ATOM 5413 CG GLU B 146 21.127 -27.960 -9.098 +ATOM 5414 CD GLU B 146 22.468 -28.511 -9.450 +ATOM 5415 OE1 GLU B 146 23.521 -27.925 -9.225 +ATOM 5416 OE2 GLU B 146 22.399 -29.623 -10.007 +ATOM 5417 H GLU B 146 19.265 -26.113 -10.200 +ATOM 5418 N LYS B 147 20.036 -23.583 -7.877 +ATOM 5419 HB2 LYS B 147 19.414 -21.233 -8.719 +ATOM 5420 HB3 LYS B 147 20.253 -20.311 -7.665 +ATOM 5422 HD2 LYS B 147 20.608 -20.052 -10.642 +ATOM 5423 HD3 LYS B 147 21.412 -19.152 -9.541 +ATOM 5424 HG3 LYS B 147 21.423 -22.022 -9.653 +ATOM 5425 HG2 LYS B 147 22.279 -21.141 -8.576 +ATOM 5426 HE3 LYS B 147 22.679 -20.862 -11.470 +ATOM 5427 HE2 LYS B 147 23.467 -19.926 -10.390 +ATOM 5428 HA LYS B 147 21.209 -22.327 -6.794 +ATOM 5429 CA LYS B 147 20.261 -22.322 -7.177 +ATOM 5430 C LYS B 147 19.284 -22.045 -6.034 +ATOM 5431 O LYS B 147 19.626 -21.353 -5.081 +ATOM 5432 CB LYS B 147 20.244 -21.164 -8.177 +ATOM 5433 CG LYS B 147 21.436 -21.174 -9.118 +ATOM 5434 CD LYS B 147 21.416 -19.993 -10.068 +ATOM 5435 CE LYS B 147 22.647 -19.995 -10.965 +ATOM 5436 NZ LYS B 147 22.634 -18.865 -11.935 +ATOM 5437 HZ1 LYS B 147 22.809 -18.009 -11.449 +ATOM 5438 HZ3 LYS B 147 23.344 -19.011 -12.623 +ATOM 5439 HZ2 LYS B 147 21.740 -18.821 -12.380 +ATOM 5440 H LYS B 147 19.913 -23.656 -8.902 +ATOM 5441 N LEU B 148 18.071 -22.579 -6.117 +ATOM 5442 HB2 LEU B 148 16.098 -24.081 -5.601 +ATOM 5443 HB3 LEU B 148 15.326 -23.226 -4.443 +ATOM 5444 HG LEU B 148 15.279 -22.696 -7.255 +ATOM 5445 HA LEU B 148 16.869 -21.380 -5.024 +ATOM 5446 HD11 LEU B 148 13.760 -24.377 -6.527 +ATOM 5447 HD12 LEU B 148 12.934 -23.055 -7.016 +ATOM 5448 HD13 LEU B 148 13.146 -23.343 -5.422 +ATOM 5450 HD21 LEU B 148 14.157 -21.067 -5.156 +ATOM 5451 HD23 LEU B 148 13.939 -20.792 -6.750 +ATOM 5452 HD22 LEU B 148 15.423 -20.630 -6.089 +ATOM 5453 CA LEU B 148 17.102 -22.359 -5.051 +ATOM 5454 C LEU B 148 17.682 -22.751 -3.694 +ATOM 5455 O LEU B 148 17.211 -22.301 -2.648 +ATOM 5456 CB LEU B 148 15.825 -23.167 -5.305 +ATOM 5457 CG LEU B 148 14.860 -22.617 -6.356 +ATOM 5458 CD1 LEU B 148 13.565 -23.416 -6.328 +ATOM 5459 CD2 LEU B 148 14.570 -21.152 -6.063 +ATOM 5460 H LEU B 148 17.886 -23.135 -6.961 +ATOM 5461 N ALA B 149 18.715 -23.588 -3.720 +ATOM 5462 HB2 ALA B 149 20.963 -25.364 -2.407 +ATOM 5463 HB3 ALA B 149 20.041 -25.578 -3.736 +ATOM 5464 HB1 ALA B 149 19.523 -26.122 -2.287 +ATOM 5465 HA ALA B 149 18.618 -24.234 -1.803 +ATOM 5467 CA ALA B 149 19.345 -24.059 -2.495 +ATOM 5468 C ALA B 149 20.342 -23.074 -1.904 +ATOM 5469 O ALA B 149 20.562 -23.070 -0.693 +ATOM 5470 CB ALA B 149 20.026 -25.394 -2.753 +ATOM 5471 H ALA B 149 19.025 -23.869 -4.670 +ATOM 5472 N ASP B 150 20.934 -22.239 -2.757 +ATOM 5473 HB2 ASP B 150 22.850 -20.868 -4.131 +ATOM 5474 HB3 ASP B 150 23.864 -20.755 -2.857 +ATOM 5475 HA ASP B 150 22.217 -21.528 -1.381 +ATOM 5477 CA ASP B 150 21.934 -21.263 -2.321 +ATOM 5478 C ASP B 150 21.404 -19.834 -2.240 +ATOM 5479 O ASP B 150 21.906 -19.019 -1.472 +ATOM 5480 CB ASP B 150 23.134 -21.283 -3.274 +ATOM 5481 CG ASP B 150 23.637 -22.684 -3.551 +ATOM 5482 OD1 ASP B 150 23.869 -23.436 -2.579 +ATOM 5483 OD2 ASP B 150 23.806 -23.032 -4.741 +ATOM 5484 H ASP B 150 20.628 -22.339 -3.746 +ATOM 5485 N TYR B 151 20.399 -19.534 -3.051 +ATOM 5486 HB2 TYR B 151 18.664 -18.748 -4.730 +ATOM 5487 HB3 TYR B 151 17.817 -18.731 -3.334 +ATOM 5493 HA TYR B 151 20.451 -17.578 -3.555 +ATOM 5494 CA TYR B 151 19.804 -18.202 -3.089 +ATOM 5495 C TYR B 151 19.534 -17.639 -1.690 +ATOM 5496 O TYR B 151 18.878 -18.276 -0.871 +ATOM 5497 CB TYR B 151 18.497 -18.250 -3.882 +ATOM 5498 CG TYR B 151 17.943 -16.889 -4.233 +ATOM 5499 CD1 TYR B 151 18.570 -16.081 -5.186 +ATOM 5500 CD2 TYR B 151 16.788 -16.407 -3.613 +ATOM 5501 CE1 TYR B 151 18.058 -14.824 -5.514 +ATOM 5502 CE2 TYR B 151 16.270 -15.156 -3.934 +ATOM 5503 CZ TYR B 151 16.906 -14.370 -4.882 +ATOM 5504 OH TYR B 151 16.378 -13.138 -5.197 +ATOM 5505 HE1 TYR B 151 18.515 -14.259 -6.197 +ATOM 5506 HE2 TYR B 151 15.442 -14.826 -3.481 +ATOM 5507 H TYR B 151 20.074 -20.321 -3.652 +ATOM 5508 HD2 TYR B 151 16.327 -16.969 -2.931 +ATOM 5509 HD1 TYR B 151 19.398 -16.405 -5.641 +ATOM 5510 HH TYR B 151 17.045 -12.623 -5.731 +ATOM 5511 N ASN B 152 20.042 -16.442 -1.418 +ATOM 5514 HB2 ASN B 152 21.757 -15.091 0.075 +ATOM 5515 HB3 ASN B 152 20.719 -14.001 -0.560 +ATOM 5517 HA ASN B 152 19.875 -16.544 0.575 +ATOM 5518 CA ASN B 152 19.824 -15.818 -0.114 +ATOM 5519 C ASN B 152 18.414 -15.236 -0.046 +ATOM 5520 O ASN B 152 18.153 -14.155 -0.572 +ATOM 5521 CB ASN B 152 20.844 -14.702 0.135 +ATOM 5522 CG ASN B 152 20.681 -14.059 1.506 +ATOM 5523 H ASN B 152 20.584 -16.007 -2.179 +ATOM 5524 OD1 ASN B 152 19.747 -14.373 2.244 +ATOM 5525 ND2 ASN B 152 21.588 -13.150 1.847 +ATOM 5526 HD22 ASN B 152 21.537 -12.699 2.734 +ATOM 5527 HD21 ASN B 152 22.325 -12.917 1.210 +ATOM 5528 N PHE B 153 17.507 -15.956 0.603 +ATOM 5529 HB2 PHE B 153 15.632 -17.310 1.541 +ATOM 5530 HB3 PHE B 153 14.348 -16.334 1.288 +ATOM 5536 HA PHE B 153 15.897 -15.046 -0.163 +ATOM 5538 CA PHE B 153 16.139 -15.489 0.723 +ATOM 5539 C PHE B 153 15.926 -14.436 1.806 +ATOM 5540 O PHE B 153 14.804 -13.966 1.995 +ATOM 5541 CB PHE B 153 15.197 -16.677 0.923 +ATOM 5542 CG PHE B 153 14.889 -17.414 -0.356 +ATOM 5543 CD1 PHE B 153 14.052 -16.847 -1.311 +ATOM 5544 CD2 PHE B 153 15.467 -18.651 -0.624 +ATOM 5545 CE1 PHE B 153 13.797 -17.499 -2.512 +ATOM 5546 CE2 PHE B 153 15.216 -19.312 -1.831 +ATOM 5547 CZ PHE B 153 14.382 -18.735 -2.771 +ATOM 5548 HZ PHE B 153 14.195 -19.198 -3.637 +ATOM 5549 HE1 PHE B 153 13.187 -17.073 -3.190 +ATOM 5550 HE2 PHE B 153 15.648 -20.210 -2.003 +ATOM 5551 H PHE B 153 17.852 -16.845 0.999 +ATOM 5552 HD2 PHE B 153 16.069 -19.074 0.051 +ATOM 5553 HD1 PHE B 153 13.629 -15.962 -1.137 +ATOM 5554 N ASN B 154 16.990 -14.064 2.514 +ATOM 5557 HB2 ASN B 154 18.916 -12.928 3.919 +ATOM 5558 HB3 ASN B 154 18.009 -12.223 5.080 +ATOM 5560 HA ASN B 154 16.000 -13.146 3.988 +ATOM 5561 CA ASN B 154 16.882 -13.027 3.539 +ATOM 5562 C ASN B 154 16.856 -11.669 2.850 +ATOM 5563 O ASN B 154 16.394 -10.687 3.419 +ATOM 5564 CB ASN B 154 18.091 -13.017 4.477 +ATOM 5565 CG ASN B 154 18.200 -14.258 5.315 +ATOM 5566 H ASN B 154 17.867 -14.555 2.284 +ATOM 5567 OD1 ASN B 154 17.299 -14.592 6.082 +ATOM 5568 ND2 ASN B 154 19.320 -14.950 5.182 +ATOM 5569 HD22 ASN B 154 19.459 -15.798 5.711 +ATOM 5570 HD21 ASN B 154 20.037 -14.637 4.557 +ATOM 5571 N GLU B 155 17.375 -11.615 1.627 +ATOM 5572 HB2 GLU B 155 19.355 -10.281 0.149 +ATOM 5573 HB3 GLU B 155 18.874 -8.877 0.830 +ATOM 5575 HG3 GLU B 155 19.966 -11.144 2.097 +ATOM 5576 HA GLU B 155 16.933 -9.636 1.425 +ATOM 5577 HG2 GLU B 155 19.046 -10.092 2.941 +ATOM 5578 CA GLU B 155 17.441 -10.353 0.903 +ATOM 5579 C GLU B 155 16.894 -10.409 -0.523 +ATOM 5580 O GLU B 155 16.578 -9.375 -1.103 +ATOM 5581 CB GLU B 155 18.892 -9.853 0.899 +ATOM 5582 CG GLU B 155 19.659 -10.210 2.177 +ATOM 5583 CD GLU B 155 20.879 -9.343 2.426 +ATOM 5584 OE1 GLU B 155 21.541 -8.945 1.449 +ATOM 5585 OE2 GLU B 155 21.186 -9.073 3.609 +ATOM 5586 H GLU B 155 17.714 -12.514 1.252 +ATOM 5587 N CYS B 156 16.792 -11.614 -1.081 +ATOM 5588 HB2 CYS B 156 14.522 -10.779 -2.116 +ATOM 5589 HB3 CYS B 156 14.456 -11.780 -3.404 +ATOM 5590 HA CYS B 156 16.496 -12.781 -2.708 +ATOM 5592 CA CYS B 156 16.277 -11.820 -2.433 +ATOM 5593 C CYS B 156 16.854 -10.889 -3.486 +ATOM 5594 O CYS B 156 16.125 -10.093 -4.079 +ATOM 5595 CB CYS B 156 14.755 -11.687 -2.457 +ATOM 5596 SG CYS B 156 13.917 -12.910 -1.464 +ATOM 5597 H CYS B 156 17.112 -12.399 -0.469 +ATOM 5598 HG CYS B 156 14.377 -13.008 -0.577 +ATOM 5599 N PRO B 157 18.169 -10.979 -3.742 +ATOM 5600 HB2 PRO B 157 20.602 -10.507 -5.709 +ATOM 5601 HB3 PRO B 157 20.787 -10.071 -4.147 +ATOM 5602 HG3 PRO B 157 21.006 -12.363 -4.073 +ATOM 5603 HD2 PRO B 157 18.708 -12.839 -3.080 +ATOM 5604 HD3 PRO B 157 19.575 -11.632 -2.404 +ATOM 5605 HA PRO B 157 18.761 -9.151 -4.455 +ATOM 5606 HG2 PRO B 157 19.773 -12.578 -5.122 +ATOM 5607 CA PRO B 157 18.774 -10.108 -4.752 +ATOM 5608 C PRO B 157 18.047 -10.271 -6.087 +ATOM 5609 O PRO B 157 17.725 -11.391 -6.504 +ATOM 5610 CB PRO B 157 20.225 -10.584 -4.790 +ATOM 5611 CG PRO B 157 20.124 -12.028 -4.376 +ATOM 5612 CD PRO B 157 19.145 -11.961 -3.239 +ATOM 5613 N SER B 158 17.789 -9.157 -6.757 +ATOM 5615 HB2 SER B 158 15.847 -7.898 -9.073 +ATOM 5616 HB3 SER B 158 16.028 -7.484 -7.504 +ATOM 5617 HA SER B 158 16.285 -9.849 -7.913 +ATOM 5619 CA SER B 158 17.065 -9.197 -8.020 +ATOM 5620 C SER B 158 17.888 -9.658 -9.220 +ATOM 5621 O SER B 158 19.116 -9.602 -9.215 +ATOM 5622 CB SER B 158 16.483 -7.822 -8.317 +ATOM 5623 OG SER B 158 17.522 -6.940 -8.670 +ATOM 5624 H SER B 158 18.135 -8.287 -6.319 +ATOM 5625 HG SER B 158 17.380 -6.607 -9.603 +ATOM 5626 N ASN B 159 17.189 -10.118 -10.253 +ATOM 5629 HB2 ASN B 159 18.969 -12.027 -10.535 +ATOM 5630 HB3 ASN B 159 17.588 -12.610 -11.184 +ATOM 5632 HA ASN B 159 18.530 -9.908 -11.710 +ATOM 5633 CA ASN B 159 17.832 -10.571 -11.480 +ATOM 5634 C ASN B 159 16.771 -10.502 -12.564 +ATOM 5635 O ASN B 159 16.046 -11.468 -12.806 +ATOM 5636 CB ASN B 159 18.363 -12.002 -11.323 +ATOM 5637 CG ASN B 159 19.138 -12.474 -12.545 +ATOM 5638 H ASN B 159 16.158 -10.126 -10.111 +ATOM 5639 OD1 ASN B 159 19.952 -11.734 -13.102 +ATOM 5640 ND2 ASN B 159 18.890 -13.712 -12.964 +ATOM 5641 HD22 ASN B 159 19.371 -14.079 -13.756 +ATOM 5642 HD21 ASN B 159 18.217 -14.276 -12.481 +ATOM 5643 N PRO B 160 16.658 -9.335 -13.217 +ATOM 5644 HB2 PRO B 160 16.828 -7.703 -15.450 +ATOM 5645 HB3 PRO B 160 15.340 -7.134 -15.093 +ATOM 5646 HG3 PRO B 160 15.921 -6.803 -12.876 +ATOM 5647 HD2 PRO B 160 18.370 -8.227 -13.420 +ATOM 5648 HD3 PRO B 160 17.652 -8.052 -11.964 +ATOM 5649 HA PRO B 160 14.757 -8.935 -13.897 +ATOM 5650 HG2 PRO B 160 17.213 -6.239 -13.700 +ATOM 5651 CA PRO B 160 15.700 -9.042 -14.288 +ATOM 5652 C PRO B 160 15.688 -10.042 -15.435 +ATOM 5653 O PRO B 160 16.734 -10.522 -15.874 +ATOM 5654 CB PRO B 160 16.121 -7.646 -14.755 +ATOM 5655 CG PRO B 160 16.659 -7.032 -13.493 +ATOM 5656 CD PRO B 160 17.500 -8.155 -12.943 +ATOM 5657 N VAL B 161 14.486 -10.345 -15.915 +ATOM 5658 HG22 VAL B 161 11.539 -11.666 -15.659 +ATOM 5659 HG23 VAL B 161 12.941 -12.472 -15.420 +ATOM 5661 HG13 VAL B 161 12.513 -11.838 -19.334 +ATOM 5662 HG12 VAL B 161 11.904 -13.052 -18.428 +ATOM 5663 HB VAL B 161 12.373 -10.705 -17.475 +ATOM 5664 HG21 VAL B 161 11.780 -13.116 -16.375 +ATOM 5665 HG11 VAL B 161 13.513 -12.955 -18.687 +ATOM 5666 HA VAL B 161 14.846 -12.089 -16.837 +ATOM 5667 CA VAL B 161 14.320 -11.266 -17.028 +ATOM 5668 C VAL B 161 14.907 -10.606 -18.266 +ATOM 5669 O VAL B 161 14.701 -9.416 -18.509 +ATOM 5670 CB VAL B 161 12.826 -11.568 -17.291 +ATOM 5671 CG1 VAL B 161 12.676 -12.428 -18.544 +ATOM 5672 CG2 VAL B 161 12.217 -12.268 -16.078 +ATOM 5673 H VAL B 161 13.694 -9.875 -15.434 +ATOM 5674 N ARG B 162 15.653 -11.383 -19.038 +ATOM 5675 HB2 ARG B 162 18.124 -10.856 -19.343 +ATOM 5676 HB3 ARG B 162 18.117 -10.127 -20.803 +ATOM 5679 HD2 ARG B 162 18.950 -7.431 -18.986 +ATOM 5680 HD3 ARG B 162 18.856 -8.496 -17.751 +ATOM 5684 HG2 ARG B 162 17.175 -8.215 -19.926 +ATOM 5686 HA ARG B 162 15.658 -10.233 -20.694 +ATOM 5687 HG3 ARG B 162 16.887 -8.951 -18.497 +ATOM 5688 CA ARG B 162 16.268 -10.890 -20.264 +ATOM 5689 C ARG B 162 16.448 -12.079 -21.205 +ATOM 5690 O ARG B 162 16.448 -13.225 -20.757 +ATOM 5691 CB ARG B 162 17.624 -10.247 -19.949 +ATOM 5692 CG ARG B 162 17.518 -8.887 -19.270 +ATOM 5693 CD ARG B 162 18.859 -8.396 -18.745 +ATOM 5694 NE ARG B 162 19.983 -9.141 -19.302 +ATOM 5695 CZ ARG B 162 21.259 -8.796 -19.154 +ATOM 5696 NH1 ARG B 162 21.582 -7.707 -18.470 +ATOM 5697 NH2 ARG B 162 22.216 -9.551 -19.679 +ATOM 5698 HE ARG B 162 19.780 -9.972 -19.834 +ATOM 5699 HH22 ARG B 162 23.172 -9.288 -19.588 +ATOM 5700 HH21 ARG B 162 21.976 -10.393 -20.170 +ATOM 5701 H ARG B 162 15.761 -12.361 -18.699 +ATOM 5702 HH12 ARG B 162 22.553 -7.447 -18.381 +ATOM 5703 HH11 ARG B 162 20.876 -7.148 -18.045 +ATOM 5704 N GLY B 163 16.579 -11.811 -22.501 +ATOM 5705 HA3 GLY B 163 17.358 -13.615 -23.027 +ATOM 5706 HA2 GLY B 163 17.300 -12.543 -24.257 +ATOM 5708 CA GLY B 163 16.769 -12.894 -23.454 +ATOM 5709 C GLY B 163 15.486 -13.535 -23.952 +ATOM 5710 O GLY B 163 15.519 -14.465 -24.760 +ATOM 5711 H GLY B 163 16.536 -10.816 -22.755 +ATOM 5712 N TYR B 164 14.353 -13.042 -23.470 +ATOM 5713 HB2 TYR B 164 12.298 -13.023 -22.023 +ATOM 5714 HB3 TYR B 164 11.210 -13.804 -22.957 +ATOM 5720 HA TYR B 164 13.201 -14.425 -24.375 +ATOM 5721 CA TYR B 164 13.052 -13.565 -23.876 +ATOM 5722 C TYR B 164 12.358 -12.588 -24.804 +ATOM 5723 O TYR B 164 12.285 -11.395 -24.509 +ATOM 5724 CB TYR B 164 12.162 -13.789 -22.651 +ATOM 5725 CG TYR B 164 12.438 -15.069 -21.903 +ATOM 5726 CD1 TYR B 164 11.746 -16.244 -22.212 +ATOM 5727 CD2 TYR B 164 13.391 -15.110 -20.886 +ATOM 5728 CE1 TYR B 164 11.996 -17.423 -21.522 +ATOM 5729 CE2 TYR B 164 13.650 -16.283 -20.194 +ATOM 5730 CZ TYR B 164 12.950 -17.437 -20.516 +ATOM 5731 OH TYR B 164 13.219 -18.602 -19.833 +ATOM 5732 HE1 TYR B 164 11.492 -18.257 -21.750 +ATOM 5733 HE2 TYR B 164 14.336 -16.300 -19.467 +ATOM 5734 H TYR B 164 14.469 -12.264 -22.790 +ATOM 5735 HD2 TYR B 164 13.895 -14.280 -20.654 +ATOM 5736 HD1 TYR B 164 11.061 -16.234 -22.940 +ATOM 5737 HH TYR B 164 13.481 -19.311 -20.485 +ATOM 5738 N GLY B 165 11.856 -13.088 -25.926 +ATOM 5739 HA3 GLY B 165 10.923 -12.714 -27.674 +ATOM 5740 HA2 GLY B 165 11.690 -11.419 -27.045 +ATOM 5742 CA GLY B 165 11.145 -12.221 -26.844 +ATOM 5743 C GLY B 165 9.865 -11.803 -26.143 +ATOM 5744 O GLY B 165 9.350 -12.546 -25.303 +ATOM 5745 H GLY B 165 12.011 -14.092 -26.074 +ATOM 5746 N ILE B 166 9.351 -10.619 -26.463 +ATOM 5747 HD11 ILE B 166 10.331 -7.686 -23.361 +ATOM 5748 HG23 ILE B 166 6.729 -9.268 -23.686 +ATOM 5749 HD12 ILE B 166 10.490 -8.789 -22.168 +ATOM 5751 HD13 ILE B 166 9.074 -8.003 -22.370 +ATOM 5752 HG13 ILE B 166 10.192 -9.879 -24.236 +ATOM 5753 HG12 ILE B 166 8.944 -10.201 -23.249 +ATOM 5754 HB ILE B 166 8.868 -8.267 -25.359 +ATOM 5755 HG21 ILE B 166 6.511 -8.194 -24.900 +ATOM 5756 HG22 ILE B 166 7.354 -7.762 -23.566 +ATOM 5757 HA ILE B 166 7.732 -10.941 -25.350 +ATOM 5758 CA ILE B 166 8.128 -10.146 -25.827 +ATOM 5759 C ILE B 166 7.096 -9.694 -26.851 +ATOM 5760 O ILE B 166 7.355 -8.803 -27.664 +ATOM 5761 CB ILE B 166 8.427 -8.992 -24.849 +ATOM 5762 CG1 ILE B 166 9.396 -9.479 -23.776 +ATOM 5763 CG2 ILE B 166 7.135 -8.509 -24.189 +ATOM 5764 CD ILE B 166 9.860 -8.403 -22.844 +ATOM 5765 H ILE B 166 9.875 -10.087 -27.173 +ATOM 5766 N TYR B 167 5.924 -10.318 -26.795 +ATOM 5767 HB2 TYR B 167 3.151 -11.022 -28.401 +ATOM 5768 HB3 TYR B 167 4.520 -11.906 -28.508 +ATOM 5774 HA TYR B 167 5.225 -9.733 -28.598 +ATOM 5775 CA TYR B 167 4.828 -10.017 -27.709 +ATOM 5776 C TYR B 167 3.932 -8.882 -27.212 +ATOM 5777 O TYR B 167 4.189 -8.377 -26.099 +ATOM 5778 CB TYR B 167 3.994 -11.282 -27.933 +ATOM 5779 CG TYR B 167 3.620 -12.018 -26.660 +ATOM 5780 CD1 TYR B 167 2.706 -11.477 -25.755 +ATOM 5781 CD2 TYR B 167 4.178 -13.262 -26.363 +ATOM 5782 CE1 TYR B 167 2.354 -12.159 -24.589 +ATOM 5783 CE2 TYR B 167 3.835 -13.951 -25.200 +ATOM 5784 CZ TYR B 167 2.922 -13.395 -24.320 +ATOM 5785 OH TYR B 167 2.574 -14.078 -23.176 +ATOM 5786 OXT TYR B 167 2.987 -8.512 -27.942 +ATOM 5787 HE1 TYR B 167 1.695 -11.757 -23.954 +ATOM 5788 HE2 TYR B 167 4.247 -14.839 -25.005 +ATOM 5789 H TYR B 167 5.856 -11.040 -26.042 +ATOM 5790 HD2 TYR B 167 4.835 -13.668 -26.995 +ATOM 5791 HD1 TYR B 167 2.294 -10.585 -25.941 +ATOM 5792 HH TYR B 167 2.060 -13.469 -22.575 +TER diff --git a/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_ph7_amber2.pdb b/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_ph7_amber2.pdb new file mode 100644 index 00000000..39889a3f --- /dev/null +++ b/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_ph7_amber2.pdb @@ -0,0 +1,10307 @@ +ATOM 1 N MET A 1 -27.190 6.463 -4.700 0.00 0.00 N +ATOM 2 CA MET A 1 -26.456 5.468 -5.533 0.00 0.00 C +ATOM 3 C MET A 1 -26.287 5.964 -6.968 0.00 0.00 C +ATOM 4 O MET A 1 -25.293 5.652 -7.620 0.00 0.00 O +ATOM 5 CB MET A 1 -27.195 4.138 -5.527 0.00 0.00 C +ATOM 6 CG MET A 1 -27.742 3.807 -4.164 0.00 0.00 C +ATOM 7 SD MET A 1 -29.208 4.868 -3.894 0.00 0.00 S +ATOM 8 CE MET A 1 -29.406 5.547 -5.544 0.00 0.00 C +ATOM 9 HA MET A 1 -25.544 5.351 -5.129 0.00 0.00 H +ATOM 10 HB2 MET A 1 -27.955 4.183 -6.179 0.00 0.00 H +ATOM 11 HB3 MET A 1 -26.564 3.412 -5.807 0.00 0.00 H +ATOM 12 HG2 MET A 1 -28.006 2.844 -4.126 0.00 0.00 H +ATOM 13 HG3 MET A 1 -27.053 3.992 -3.463 0.00 0.00 H +ATOM 14 HE1 MET A 1 -29.381 4.806 -6.216 0.00 0.00 H +ATOM 15 HE2 MET A 1 -30.284 6.023 -5.606 0.00 0.00 H +ATOM 16 HE3 MET A 1 -28.664 6.192 -5.732 0.00 0.00 H +ATOM 17 H1 MET A 1 -26.551 6.880 -4.057 0.00 0.00 H +ATOM 18 H2 MET A 1 -27.556 7.146 -5.929 0.00 0.00 H +ATOM 19 H3 MET A 1 -28.235 6.168 -4.808 0.00 0.00 H +ATOM 20 N LYS A 2 -27.259 6.729 -7.455 0.00 0.00 N +ATOM 21 CA LYS A 2 -27.207 7.265 -8.816 0.00 0.00 C +ATOM 22 C LYS A 2 -26.087 8.291 -8.943 0.00 0.00 C +ATOM 23 O LYS A 2 -26.072 9.304 -8.238 0.00 0.00 O +ATOM 24 CB LYS A 2 -28.543 7.901 -9.182 0.00 0.00 C +ATOM 25 CG LYS A 2 -29.736 6.954 -9.155 0.00 0.00 C +ATOM 26 CD LYS A 2 -31.026 7.657 -9.531 0.00 0.00 C +ATOM 27 CE LYS A 2 -32.221 6.735 -9.510 0.00 0.00 C +ATOM 28 NZ LYS A 2 -33.458 7.466 -9.883 0.00 0.00 N1+ +ATOM 29 H LYS A 2 -28.043 6.910 -6.800 0.00 0.00 H +ATOM 30 HA LYS A 2 -27.028 6.510 -9.455 0.00 0.00 H +ATOM 31 HB2 LYS A 2 -28.724 8.647 -8.537 0.00 0.00 H +ATOM 32 HB3 LYS A 2 -28.467 8.281 -10.107 0.00 0.00 H +ATOM 33 HG2 LYS A 2 -29.571 6.207 -9.803 0.00 0.00 H +ATOM 34 HG3 LYS A 2 -29.828 6.574 -8.233 0.00 0.00 H +ATOM 35 HD2 LYS A 2 -31.185 8.404 -8.882 0.00 0.00 H +ATOM 36 HD3 LYS A 2 -30.929 8.036 -10.453 0.00 0.00 H +ATOM 37 HE2 LYS A 2 -32.072 5.988 -10.160 0.00 0.00 H +ATOM 38 HE3 LYS A 2 -32.329 6.356 -8.590 0.00 0.00 H +ATOM 39 HZ1 LYS A 2 -33.422 8.394 -9.510 0.00 0.00 H +ATOM 40 HZ2 LYS A 2 -34.254 6.988 -9.511 0.00 0.00 H +ATOM 41 HZ3 LYS A 2 -33.532 7.510 -10.880 0.00 0.00 H +ATOM 42 N ALA A 3 -25.154 8.028 -9.855 0.00 0.00 N +ATOM 43 CA ALA A 3 -24.010 8.908 -10.067 0.00 0.00 C +ATOM 44 C ALA A 3 -24.371 10.239 -10.705 0.00 0.00 C +ATOM 45 O ALA A 3 -25.198 10.307 -11.617 0.00 0.00 O +ATOM 46 CB ALA A 3 -22.957 8.198 -10.915 0.00 0.00 C +ATOM 47 H ALA A 3 -25.310 7.153 -10.395 0.00 0.00 H +ATOM 48 HA ALA A 3 -23.572 9.091 -9.165 0.00 0.00 H +ATOM 49 HB1 ALA A 3 -23.411 7.640 -11.608 0.00 0.00 H +ATOM 50 HB2 ALA A 3 -22.398 7.614 -10.329 0.00 0.00 H +ATOM 51 HB3 ALA A 3 -22.377 8.878 -11.361 0.00 0.00 H +ATOM 52 N VAL A 4 -23.738 11.299 -10.212 0.00 0.00 N +ATOM 53 CA VAL A 4 -23.952 12.641 -10.729 0.00 0.00 C +ATOM 54 C VAL A 4 -23.217 12.720 -12.056 0.00 0.00 C +ATOM 55 O VAL A 4 -23.630 13.434 -12.971 0.00 0.00 O +ATOM 56 CB VAL A 4 -23.390 13.702 -9.763 0.00 0.00 C +ATOM 57 CG1 VAL A 4 -23.450 15.079 -10.396 0.00 0.00 C +ATOM 58 CG2 VAL A 4 -24.178 13.680 -8.465 0.00 0.00 C +ATOM 59 H VAL A 4 -23.081 11.084 -9.430 0.00 0.00 H +ATOM 60 HA VAL A 4 -24.921 12.760 -10.905 0.00 0.00 H +ATOM 61 HB VAL A 4 -22.430 13.491 -9.609 0.00 0.00 H +ATOM 62 HG11 VAL A 4 -23.701 14.995 -11.361 0.00 0.00 H +ATOM 63 HG12 VAL A 4 -24.133 15.637 -9.924 0.00 0.00 H +ATOM 64 HG13 VAL A 4 -22.555 15.522 -10.325 0.00 0.00 H +ATOM 65 HG21 VAL A 4 -23.622 13.262 -7.746 0.00 0.00 H +ATOM 66 HG22 VAL A 4 -25.015 13.148 -8.594 0.00 0.00 H +ATOM 67 HG23 VAL A 4 -24.413 14.617 -8.204 0.00 0.00 H +ATOM 68 N VAL A 5 -22.125 11.968 -12.150 0.00 0.00 N +ATOM 69 CA VAL A 5 -21.311 11.909 -13.358 0.00 0.00 C +ATOM 70 C VAL A 5 -20.739 10.501 -13.443 0.00 0.00 C +ATOM 71 O VAL A 5 -20.567 9.830 -12.423 0.00 0.00 O +ATOM 72 CB VAL A 5 -20.182 12.938 -13.293 0.00 0.00 C +ATOM 73 CG1 VAL A 5 -19.283 12.932 -14.529 0.00 0.00 C +ATOM 74 CG2 VAL A 5 -20.704 14.346 -13.028 0.00 0.00 C +ATOM 75 H VAL A 5 -21.901 11.424 -11.285 0.00 0.00 H +ATOM 76 HA VAL A 5 -21.903 12.050 -14.142 0.00 0.00 H +ATOM 77 HB VAL A 5 -19.593 12.704 -12.510 0.00 0.00 H +ATOM 78 HG11 VAL A 5 -18.970 13.862 -14.715 0.00 0.00 H +ATOM 79 HG12 VAL A 5 -18.496 12.340 -14.363 0.00 0.00 H +ATOM 80 HG13 VAL A 5 -19.800 12.590 -15.313 0.00 0.00 H +ATOM 81 HG21 VAL A 5 -21.661 14.401 -13.313 0.00 0.00 H +ATOM 82 HG22 VAL A 5 -20.159 15.002 -13.549 0.00 0.00 H +ATOM 83 HG23 VAL A 5 -20.630 14.545 -12.052 0.00 0.00 H +ATOM 84 N PRO A 6 -20.450 10.021 -14.658 0.00 0.00 N +ATOM 85 CA PRO A 6 -19.895 8.670 -14.769 0.00 0.00 C +ATOM 86 C PRO A 6 -18.587 8.619 -13.987 0.00 0.00 C +ATOM 87 O PRO A 6 -17.758 9.523 -14.104 0.00 0.00 O +ATOM 88 CB PRO A 6 -19.662 8.510 -16.269 0.00 0.00 C +ATOM 89 CG PRO A 6 -20.671 9.432 -16.875 0.00 0.00 C +ATOM 90 CD PRO A 6 -20.590 10.641 -15.984 0.00 0.00 C +ATOM 91 HA PRO A 6 -20.539 7.989 -14.433 0.00 0.00 H +ATOM 92 HB2 PRO A 6 -18.734 8.784 -16.516 0.00 0.00 H +ATOM 93 HB3 PRO A 6 -19.821 7.567 -16.555 0.00 0.00 H +ATOM 94 HG2 PRO A 6 -20.422 9.660 -17.810 0.00 0.00 H +ATOM 95 HG3 PRO A 6 -21.578 9.027 -16.846 0.00 0.00 H +ATOM 96 HD2 PRO A 6 -19.796 11.199 -16.197 0.00 0.00 H +ATOM 97 HD3 PRO A 6 -21.420 11.187 -16.032 0.00 0.00 H +ATOM 98 N THR A 7 -18.410 7.578 -13.183 0.00 0.00 N +ATOM 99 CA THR A 7 -17.185 7.435 -12.401 0.00 0.00 C +ATOM 100 C THR A 7 -16.451 6.150 -12.768 0.00 0.00 C +ATOM 101 O THR A 7 -15.317 5.932 -12.347 0.00 0.00 O +ATOM 102 CB THR A 7 -17.477 7.418 -10.887 0.00 0.00 C +ATOM 103 CG2 THR A 7 -18.264 8.652 -10.490 0.00 0.00 C +ATOM 104 OG1 THR A 7 -18.231 6.247 -10.557 0.00 0.00 O +ATOM 105 H THR A 7 -19.189 6.900 -13.159 0.00 0.00 H +ATOM 106 HA THR A 7 -16.582 8.214 -12.607 0.00 0.00 H +ATOM 107 HB THR A 7 -16.591 7.380 -10.383 0.00 0.00 H +ATOM 108 HG1 THR A 7 -17.693 5.419 -10.746 0.00 0.00 H +ATOM 109 HG21 THR A 7 -18.053 9.409 -11.115 0.00 0.00 H +ATOM 110 HG22 THR A 7 -18.024 8.925 -9.554 0.00 0.00 H +ATOM 111 HG23 THR A 7 -19.248 8.459 -10.532 0.00 0.00 H +ATOM 112 N GLY A 8 -17.103 5.298 -13.553 0.00 0.00 N +ATOM 113 CA GLY A 8 -16.475 4.048 -13.952 0.00 0.00 C +ATOM 114 C GLY A 8 -15.232 4.250 -14.807 0.00 0.00 C +ATOM 115 O GLY A 8 -15.301 4.806 -15.901 0.00 0.00 O +ATOM 116 H GLY A 8 -18.046 5.590 -13.838 0.00 0.00 H +ATOM 117 HA2 GLY A 8 -16.224 3.518 -13.122 0.00 0.00 H +ATOM 118 HA3 GLY A 8 -17.145 3.485 -14.469 0.00 0.00 H +ATOM 119 N LYS A 9 -14.087 3.819 -14.297 0.00 0.00 N +ATOM 120 CA LYS A 9 -12.835 3.923 -15.036 0.00 0.00 C +ATOM 121 C LYS A 9 -12.364 2.493 -15.224 0.00 0.00 C +ATOM 122 O LYS A 9 -11.908 1.826 -14.290 0.00 0.00 O +ATOM 123 CB LYS A 9 -11.813 4.778 -14.277 0.00 0.00 C +ATOM 124 CG LYS A 9 -12.190 6.261 -14.265 0.00 0.00 C +ATOM 125 CD LYS A 9 -11.107 7.153 -13.679 0.00 0.00 C +ATOM 126 CE LYS A 9 -10.864 6.857 -12.206 0.00 0.00 C +ATOM 127 NZ LYS A 9 -9.823 7.764 -11.643 0.00 0.00 N1+ +ATOM 128 H LYS A 9 -14.157 3.409 -13.345 0.00 0.00 H +ATOM 129 HA LYS A 9 -13.011 4.324 -15.919 0.00 0.00 H +ATOM 130 HB2 LYS A 9 -11.773 4.460 -13.341 0.00 0.00 H +ATOM 131 HB3 LYS A 9 -10.934 4.684 -14.723 0.00 0.00 H +ATOM 132 HG2 LYS A 9 -12.376 6.554 -15.211 0.00 0.00 H +ATOM 133 HG3 LYS A 9 -13.033 6.375 -13.726 0.00 0.00 H +ATOM 134 HD2 LYS A 9 -10.258 6.999 -14.177 0.00 0.00 H +ATOM 135 HD3 LYS A 9 -11.388 8.104 -13.768 0.00 0.00 H +ATOM 136 HE2 LYS A 9 -11.719 6.985 -11.703 0.00 0.00 H +ATOM 137 HE3 LYS A 9 -10.560 5.909 -12.110 0.00 0.00 H +ATOM 138 HZ1 LYS A 9 -9.339 7.294 -10.906 0.00 0.00 H +ATOM 139 HZ2 LYS A 9 -10.261 8.587 -11.285 0.00 0.00 H +ATOM 140 HZ3 LYS A 9 -9.177 8.013 -12.364 0.00 0.00 H +ATOM 141 N ILE A 10 -12.511 2.036 -16.461 0.00 0.00 N +ATOM 142 CA ILE A 10 -12.204 0.673 -16.846 0.00 0.00 C +ATOM 143 C ILE A 10 -10.813 0.389 -17.373 0.00 0.00 C +ATOM 144 O ILE A 10 -10.303 1.114 -18.219 0.00 0.00 O +ATOM 145 CB ILE A 10 -13.160 0.201 -17.971 0.00 0.00 C +ATOM 146 CG1 ILE A 10 -14.609 0.273 -17.500 0.00 0.00 C +ATOM 147 CG2 ILE A 10 -12.784 -1.213 -18.419 0.00 0.00 C +ATOM 148 CD ILE A 10 -14.961 -0.777 -16.511 0.00 0.00 C +ATOM 149 H ILE A 10 -12.871 2.753 -17.140 0.00 0.00 H +ATOM 150 HA ILE A 10 -12.313 0.106 -15.991 0.00 0.00 H +ATOM 151 HB ILE A 10 -13.050 0.821 -18.739 0.00 0.00 H +ATOM 152 HG12 ILE A 10 -14.761 1.177 -17.100 0.00 0.00 H +ATOM 153 HG13 ILE A 10 -15.198 0.183 -18.305 0.00 0.00 H +ATOM 154 HG21 ILE A 10 -11.833 -1.212 -18.717 0.00 0.00 H +ATOM 155 HG22 ILE A 10 -13.381 -1.479 -19.172 0.00 0.00 H +ATOM 156 HG23 ILE A 10 -12.903 -1.835 -17.649 0.00 0.00 H +ATOM 157 HD11 ILE A 10 -14.826 -1.688 -16.911 0.00 0.00 H +ATOM 158 HD12 ILE A 10 -15.922 -0.684 -16.236 0.00 0.00 H +ATOM 159 HD13 ILE A 10 -14.381 -0.692 -15.696 0.00 0.00 H +ATOM 160 N TYR A 11 -10.225 -0.694 -16.879 0.00 0.00 N +ATOM 161 CA TYR A 11 -8.950 -1.146 -17.388 0.00 0.00 C +ATOM 162 C TYR A 11 -9.399 -2.356 -18.189 0.00 0.00 C +ATOM 163 O TYR A 11 -9.766 -3.377 -17.616 0.00 0.00 O +ATOM 164 CB TYR A 11 -8.008 -1.623 -16.288 0.00 0.00 C +ATOM 165 CG TYR A 11 -6.703 -2.134 -16.856 0.00 0.00 C +ATOM 166 CD1 TYR A 11 -5.760 -1.249 -17.380 0.00 0.00 C +ATOM 167 CD2 TYR A 11 -6.421 -3.500 -16.899 0.00 0.00 C +ATOM 168 CE1 TYR A 11 -4.571 -1.707 -17.933 0.00 0.00 C +ATOM 169 CE2 TYR A 11 -5.230 -3.973 -17.449 0.00 0.00 C +ATOM 170 CZ TYR A 11 -4.315 -3.065 -17.963 0.00 0.00 C +ATOM 171 OH TYR A 11 -3.142 -3.504 -18.510 0.00 0.00 O +ATOM 172 H TYR A 11 -10.749 -1.168 -16.121 0.00 0.00 H +ATOM 173 HA TYR A 11 -8.602 -0.484 -18.005 0.00 0.00 H +ATOM 174 HB2 TYR A 11 -7.811 -0.862 -15.691 0.00 0.00 H +ATOM 175 HB3 TYR A 11 -8.444 -2.363 -15.799 0.00 0.00 H +ATOM 176 HD1 TYR A 11 -5.944 -0.264 -17.358 0.00 0.00 H +ATOM 177 HD2 TYR A 11 -7.081 -4.149 -16.530 0.00 0.00 H +ATOM 178 HE1 TYR A 11 -3.907 -1.058 -18.305 0.00 0.00 H +ATOM 179 HE2 TYR A 11 -5.040 -4.949 -17.472 0.00 0.00 H +ATOM 180 HH TYR A 11 -2.899 -4.388 -18.110 0.00 0.00 H +ATOM 181 N LEU A 12 -9.401 -2.234 -19.508 0.00 0.00 N +ATOM 182 CA LEU A 12 -9.819 -3.337 -20.359 0.00 0.00 C +ATOM 183 C LEU A 12 -8.613 -4.213 -20.658 0.00 0.00 C +ATOM 184 O LEU A 12 -7.865 -3.946 -21.591 0.00 0.00 O +ATOM 185 CB LEU A 12 -10.418 -2.798 -21.660 0.00 0.00 C +ATOM 186 CG LEU A 12 -11.039 -3.814 -22.629 0.00 0.00 C +ATOM 187 CD1 LEU A 12 -12.047 -4.705 -21.900 0.00 0.00 C +ATOM 188 CD2 LEU A 12 -11.723 -3.068 -23.765 0.00 0.00 C +ATOM 189 H LEU A 12 -9.089 -1.316 -19.867 0.00 0.00 H +ATOM 190 HA LEU A 12 -10.496 -3.885 -19.868 0.00 0.00 H +ATOM 191 HB2 LEU A 12 -11.138 -2.144 -21.418 0.00 0.00 H +ATOM 192 HB3 LEU A 12 -9.692 -2.322 -22.158 0.00 0.00 H +ATOM 193 HG LEU A 12 -10.313 -4.382 -23.012 0.00 0.00 H +ATOM 194 HD11 LEU A 12 -11.582 -5.198 -21.166 0.00 0.00 H +ATOM 195 HD12 LEU A 12 -12.439 -5.358 -22.547 0.00 0.00 H +ATOM 196 HD13 LEU A 12 -12.773 -4.137 -21.515 0.00 0.00 H +ATOM 197 HD21 LEU A 12 -12.440 -2.477 -23.394 0.00 0.00 H +ATOM 198 HD22 LEU A 12 -11.051 -2.509 -24.251 0.00 0.00 H +ATOM 199 HD23 LEU A 12 -12.130 -3.725 -24.400 0.00 0.00 H +ATOM 200 N GLY A 13 -8.422 -5.246 -19.846 0.00 0.00 N +ATOM 201 CA GLY A 13 -7.306 -6.153 -20.043 0.00 0.00 C +ATOM 202 C GLY A 13 -7.700 -7.270 -20.987 0.00 0.00 C +ATOM 203 O GLY A 13 -8.826 -7.773 -20.928 0.00 0.00 O +ATOM 204 H GLY A 13 -9.118 -5.342 -19.086 0.00 0.00 H +ATOM 205 HA2 GLY A 13 -6.526 -5.649 -20.428 0.00 0.00 H +ATOM 206 HA3 GLY A 13 -7.029 -6.544 -19.159 0.00 0.00 H +ATOM 207 N SER A 14 -6.779 -7.669 -21.855 0.00 0.00 N +ATOM 208 CA SER A 14 -7.074 -8.724 -22.806 0.00 0.00 C +ATOM 209 C SER A 14 -5.904 -9.094 -23.708 0.00 0.00 C +ATOM 210 O SER A 14 -5.039 -8.264 -24.000 0.00 0.00 O +ATOM 211 CB SER A 14 -8.256 -8.295 -23.682 0.00 0.00 C +ATOM 212 OG SER A 14 -8.321 -9.050 -24.877 0.00 0.00 O +ATOM 213 H SER A 14 -5.873 -7.180 -21.794 0.00 0.00 H +ATOM 214 HA SER A 14 -7.334 -9.559 -22.280 0.00 0.00 H +ATOM 215 HB2 SER A 14 -9.100 -8.427 -23.167 0.00 0.00 H +ATOM 216 HB3 SER A 14 -8.148 -7.330 -23.912 0.00 0.00 H +ATOM 217 HG SER A 14 -7.405 -9.139 -25.266 0.00 0.00 H +ATOM 218 N PRO A 15 -5.846 -10.361 -24.142 0.00 0.00 N +ATOM 219 CA PRO A 15 -4.749 -10.750 -25.033 0.00 0.00 C +ATOM 220 C PRO A 15 -5.083 -10.006 -26.331 0.00 0.00 C +ATOM 221 O PRO A 15 -6.246 -9.683 -26.571 0.00 0.00 O +ATOM 222 CB PRO A 15 -4.944 -12.257 -25.198 0.00 0.00 C +ATOM 223 CG PRO A 15 -5.710 -12.659 -23.979 0.00 0.00 C +ATOM 224 CD PRO A 15 -6.676 -11.523 -23.789 0.00 0.00 C +ATOM 225 HA PRO A 15 -3.885 -10.477 -24.682 0.00 0.00 H +ATOM 226 HB2 PRO A 15 -5.464 -12.458 -26.030 0.00 0.00 H +ATOM 227 HB3 PRO A 15 -4.062 -12.727 -25.238 0.00 0.00 H +ATOM 228 HG2 PRO A 15 -6.192 -13.517 -24.134 0.00 0.00 H +ATOM 229 HG3 PRO A 15 -5.101 -12.747 -23.195 0.00 0.00 H +ATOM 230 HD2 PRO A 15 -7.454 -11.598 -24.403 0.00 0.00 H +ATOM 231 HD3 PRO A 15 -6.986 -11.460 -22.845 0.00 0.00 H +ATOM 232 N PHE A 16 -4.092 -9.734 -27.167 0.00 0.00 N +ATOM 233 CA PHE A 16 -4.345 -9.013 -28.415 0.00 0.00 C +ATOM 234 C PHE A 16 -3.498 -9.658 -29.497 0.00 0.00 C +ATOM 235 O PHE A 16 -2.770 -8.985 -30.231 0.00 0.00 O +ATOM 236 CB PHE A 16 -3.947 -7.549 -28.255 0.00 0.00 C +ATOM 237 CG PHE A 16 -4.616 -6.630 -29.228 0.00 0.00 C +ATOM 238 CD1 PHE A 16 -6.004 -6.508 -29.239 0.00 0.00 C +ATOM 239 CD2 PHE A 16 -3.868 -5.871 -30.121 0.00 0.00 C +ATOM 240 CE1 PHE A 16 -6.635 -5.642 -30.124 0.00 0.00 C +ATOM 241 CE2 PHE A 16 -4.490 -5.001 -31.011 0.00 0.00 C +ATOM 242 CZ PHE A 16 -5.875 -4.886 -31.012 0.00 0.00 C +ATOM 243 H PHE A 16 -3.159 -10.062 -26.874 0.00 0.00 H +ATOM 244 HA PHE A 16 -5.296 -9.174 -28.654 0.00 0.00 H +ATOM 245 HB2 PHE A 16 -4.198 -7.265 -27.341 0.00 0.00 H +ATOM 246 HB3 PHE A 16 -2.969 -7.484 -28.393 0.00 0.00 H +ATOM 247 HD1 PHE A 16 -6.553 -7.045 -28.606 0.00 0.00 H +ATOM 248 HD2 PHE A 16 -2.871 -5.950 -30.124 0.00 0.00 H +ATOM 249 HE1 PHE A 16 -7.637 -5.567 -30.119 0.00 0.00 H +ATOM 250 HE2 PHE A 16 -3.930 -4.457 -31.654 0.00 0.00 H +ATOM 251 HZ PHE A 16 -6.329 -4.263 -31.647 0.00 0.00 H +ATOM 252 N TYR A 17 -3.616 -10.973 -29.600 0.00 0.00 N +ATOM 253 CA TYR A 17 -2.814 -11.724 -30.544 0.00 0.00 C +ATOM 254 C TYR A 17 -3.609 -12.342 -31.690 0.00 0.00 C +ATOM 255 O TYR A 17 -3.480 -11.905 -32.831 0.00 0.00 O +ATOM 256 CB TYR A 17 -2.019 -12.774 -29.751 0.00 0.00 C +ATOM 257 CG TYR A 17 -1.479 -12.177 -28.451 0.00 0.00 C +ATOM 258 CD1 TYR A 17 -0.818 -10.943 -28.467 0.00 0.00 C +ATOM 259 CD2 TYR A 17 -1.703 -12.786 -27.205 0.00 0.00 C +ATOM 260 CE1 TYR A 17 -0.404 -10.315 -27.300 0.00 0.00 C +ATOM 261 CE2 TYR A 17 -1.279 -12.151 -26.009 0.00 0.00 C +ATOM 262 CZ TYR A 17 -0.630 -10.908 -26.079 0.00 0.00 C +ATOM 263 OH TYR A 17 -0.185 -10.232 -24.952 0.00 0.00 O +ATOM 264 H TYR A 17 -4.313 -11.402 -28.964 0.00 0.00 H +ATOM 265 HA TYR A 17 -2.123 -11.092 -30.952 0.00 0.00 H +ATOM 266 HB2 TYR A 17 -2.621 -13.515 -29.522 0.00 0.00 H +ATOM 267 HB3 TYR A 17 -1.255 -13.064 -30.294 0.00 0.00 H +ATOM 268 HD1 TYR A 17 -0.638 -10.499 -29.352 0.00 0.00 H +ATOM 269 HD2 TYR A 17 -2.158 -13.660 -27.153 0.00 0.00 H +ATOM 270 HE1 TYR A 17 0.061 -9.424 -27.352 0.00 0.00 H +ATOM 271 HE2 TYR A 17 -1.442 -12.586 -25.134 0.00 0.00 H +ATOM 272 HH TYR A 17 -0.214 -9.252 -25.132 0.00 0.00 H +ATOM 273 N SER A 18 -4.430 -13.345 -31.402 0.00 0.00 N +ATOM 274 CA SER A 18 -5.221 -13.975 -32.461 0.00 0.00 C +ATOM 275 C SER A 18 -6.244 -12.976 -33.003 0.00 0.00 C +ATOM 276 O SER A 18 -6.532 -11.965 -32.360 0.00 0.00 O +ATOM 277 CB SER A 18 -5.945 -15.217 -31.930 0.00 0.00 C +ATOM 278 OG SER A 18 -6.940 -14.871 -30.983 0.00 0.00 O +ATOM 279 H SER A 18 -4.461 -13.629 -30.416 0.00 0.00 H +ATOM 280 HA SER A 18 -4.602 -14.218 -33.209 0.00 0.00 H +ATOM 281 HB2 SER A 18 -6.375 -15.688 -32.696 0.00 0.00 H +ATOM 282 HB3 SER A 18 -5.276 -15.814 -31.495 0.00 0.00 H +ATOM 283 HG SER A 18 -6.504 -14.580 -30.132 0.00 0.00 H +ATOM 284 N ASP A 19 -6.783 -13.245 -34.189 0.00 0.00 N +ATOM 285 CA ASP A 19 -7.779 -12.351 -34.767 0.00 0.00 C +ATOM 286 C ASP A 19 -9.050 -12.361 -33.923 0.00 0.00 C +ATOM 287 O ASP A 19 -9.742 -11.351 -33.807 0.00 0.00 O +ATOM 288 CB ASP A 19 -8.133 -12.766 -36.195 0.00 0.00 C +ATOM 289 CG ASP A 19 -7.008 -12.522 -37.170 0.00 0.00 C +ATOM 290 OD1 ASP A 19 -6.528 -11.373 -37.251 0.00 0.00 O +ATOM 291 OD2 ASP A 19 -6.605 -13.482 -37.859 0.00 0.00 O1- +ATOM 292 H ASP A 19 -6.447 -14.106 -34.643 0.00 0.00 H +ATOM 293 HA ASP A 19 -7.406 -11.420 -34.725 0.00 0.00 H +ATOM 294 HB2 ASP A 19 -8.348 -13.737 -36.187 0.00 0.00 H +ATOM 295 HB3 ASP A 19 -8.927 -12.239 -36.479 0.00 0.00 H +ATOM 296 N ALA A 20 -9.358 -13.514 -33.343 0.00 0.00 N +ATOM 297 CA ALA A 20 -10.545 -13.643 -32.514 0.00 0.00 C +ATOM 298 C ALA A 20 -10.435 -12.705 -31.311 0.00 0.00 C +ATOM 299 O ALA A 20 -11.396 -12.024 -30.949 0.00 0.00 O +ATOM 300 CB ALA A 20 -10.701 -15.086 -32.048 0.00 0.00 C +ATOM 301 H ALA A 20 -8.697 -14.289 -33.528 0.00 0.00 H +ATOM 302 HA ALA A 20 -11.350 -13.379 -33.049 0.00 0.00 H +ATOM 303 HB1 ALA A 20 -9.887 -15.607 -32.300 0.00 0.00 H +ATOM 304 HB2 ALA A 20 -11.504 -15.491 -32.483 0.00 0.00 H +ATOM 305 HB3 ALA A 20 -10.814 -15.105 -31.055 0.00 0.00 H +ATOM 306 N GLN A 21 -9.256 -12.669 -30.700 0.00 0.00 N +ATOM 307 CA GLN A 21 -9.034 -11.809 -29.543 0.00 0.00 C +ATOM 308 C GLN A 21 -9.125 -10.350 -29.961 0.00 0.00 C +ATOM 309 O GLN A 21 -9.670 -9.514 -29.234 0.00 0.00 O +ATOM 310 CB GLN A 21 -7.663 -12.095 -28.931 0.00 0.00 C +ATOM 311 CG GLN A 21 -7.491 -13.527 -28.456 0.00 0.00 C +ATOM 312 CD GLN A 21 -6.095 -13.801 -27.935 0.00 0.00 C +ATOM 313 NE2 GLN A 21 -5.976 -14.773 -27.035 0.00 0.00 N +ATOM 314 OE1 GLN A 21 -5.132 -13.154 -28.348 0.00 0.00 O +ATOM 315 H GLN A 21 -8.531 -13.286 -31.105 0.00 0.00 H +ATOM 316 HA GLN A 21 -9.765 -11.986 -28.880 0.00 0.00 H +ATOM 317 HB2 GLN A 21 -6.959 -11.907 -29.618 0.00 0.00 H +ATOM 318 HB3 GLN A 21 -7.528 -11.487 -28.146 0.00 0.00 H +ATOM 319 HG2 GLN A 21 -8.145 -13.703 -27.721 0.00 0.00 H +ATOM 320 HG3 GLN A 21 -7.673 -14.143 -29.221 0.00 0.00 H +ATOM 321 HE21 GLN A 21 -5.066 -15.022 -26.651 0.00 0.00 H +ATOM 322 HE22 GLN A 21 -6.821 -15.261 -26.740 0.00 0.00 H +ATOM 323 N ARG A 22 -8.599 -10.050 -31.143 0.00 0.00 N +ATOM 324 CA ARG A 22 -8.629 -8.689 -31.654 0.00 0.00 C +ATOM 325 C ARG A 22 -10.078 -8.277 -31.901 0.00 0.00 C +ATOM 326 O ARG A 22 -10.452 -7.125 -31.696 0.00 0.00 O +ATOM 327 CB ARG A 22 -7.821 -8.592 -32.943 0.00 0.00 C +ATOM 328 CG ARG A 22 -6.343 -8.946 -32.832 0.00 0.00 C +ATOM 329 CD ARG A 22 -5.639 -8.824 -34.135 0.00 0.00 C +ATOM 330 NE ARG A 22 -4.228 -9.161 -34.031 0.00 0.00 N +ATOM 331 CZ ARG A 22 -3.389 -9.127 -35.061 0.00 0.00 C +ATOM 332 NH1 ARG A 22 -3.827 -8.967 -36.305 0.00 0.00 N1+ +ATOM 333 NH2 ARG A 22 -2.088 -9.307 -34.849 0.00 0.00 N +ATOM 334 H ARG A 22 -8.179 -10.848 -31.652 0.00 0.00 H +ATOM 335 HA ARG A 22 -8.234 -8.073 -30.971 0.00 0.00 H +ATOM 336 HB2 ARG A 22 -8.233 -9.209 -33.620 0.00 0.00 H +ATOM 337 HB3 ARG A 22 -7.884 -7.650 -33.284 0.00 0.00 H +ATOM 338 HG2 ARG A 22 -5.913 -8.331 -32.168 0.00 0.00 H +ATOM 339 HG3 ARG A 22 -6.262 -9.890 -32.505 0.00 0.00 H +ATOM 340 HD2 ARG A 22 -6.071 -9.439 -34.796 0.00 0.00 H +ATOM 341 HD3 ARG A 22 -5.723 -7.879 -34.459 0.00 0.00 H +ATOM 342 HE ARG A 22 -3.869 -9.435 -33.137 0.00 0.00 H +ATOM 343 HH11 ARG A 22 -4.804 -8.850 -36.481 0.00 0.00 H +ATOM 344 HH12 ARG A 22 -3.178 -8.963 -37.067 0.00 0.00 H +ATOM 345 HH21 ARG A 22 -1.748 -9.448 -33.919 0.00 0.00 H +ATOM 346 HH22 ARG A 22 -1.451 -9.302 -35.618 0.00 0.00 H +ATOM 347 N GLU A 23 -10.896 -9.228 -32.333 0.00 0.00 N +ATOM 348 CA GLU A 23 -12.299 -8.944 -32.592 0.00 0.00 C +ATOM 349 C GLU A 23 -13.063 -8.678 -31.293 0.00 0.00 C +ATOM 350 O GLU A 23 -13.849 -7.737 -31.220 0.00 0.00 O +ATOM 351 CB GLU A 23 -12.931 -10.105 -33.361 0.00 0.00 C +ATOM 352 CG GLU A 23 -12.415 -10.220 -34.787 0.00 0.00 C +ATOM 353 CD GLU A 23 -12.911 -11.462 -35.496 0.00 0.00 C +ATOM 354 OE1 GLU A 23 -14.138 -11.689 -35.513 0.00 0.00 O +ATOM 355 OE2 GLU A 23 -12.071 -12.209 -36.042 0.00 0.00 O1- +ATOM 356 H GLU A 23 -10.462 -10.157 -32.465 0.00 0.00 H +ATOM 357 HA GLU A 23 -12.379 -8.139 -33.194 0.00 0.00 H +ATOM 358 HB2 GLU A 23 -12.701 -10.934 -32.893 0.00 0.00 H +ATOM 359 HB3 GLU A 23 -13.896 -9.946 -33.405 0.00 0.00 H +ATOM 360 HG2 GLU A 23 -12.734 -9.439 -35.293 0.00 0.00 H +ATOM 361 HG3 GLU A 23 -11.433 -10.266 -34.757 0.00 0.00 H +ATOM 362 N ARG A 24 -12.824 -9.500 -30.273 0.00 0.00 N +ATOM 363 CA ARG A 24 -13.486 -9.334 -28.976 0.00 0.00 C +ATOM 364 C ARG A 24 -13.181 -7.957 -28.386 0.00 0.00 C +ATOM 365 O ARG A 24 -14.083 -7.245 -27.935 0.00 0.00 O +ATOM 366 CB ARG A 24 -13.011 -10.409 -28.000 0.00 0.00 C +ATOM 367 CG ARG A 24 -13.279 -11.822 -28.461 0.00 0.00 C +ATOM 368 CD ARG A 24 -12.562 -12.821 -27.584 0.00 0.00 C +ATOM 369 NE ARG A 24 -12.641 -14.167 -28.139 0.00 0.00 N +ATOM 370 CZ ARG A 24 -11.875 -15.178 -27.748 0.00 0.00 C +ATOM 371 NH1 ARG A 24 -10.967 -14.993 -26.795 0.00 0.00 N1+ +ATOM 372 NH2 ARG A 24 -12.014 -16.371 -28.310 0.00 0.00 N +ATOM 373 H ARG A 24 -12.141 -10.255 -30.471 0.00 0.00 H +ATOM 374 HA ARG A 24 -14.479 -9.414 -29.107 0.00 0.00 H +ATOM 375 HB2 ARG A 24 -12.028 -10.301 -27.875 0.00 0.00 H +ATOM 376 HB3 ARG A 24 -13.481 -10.269 -27.132 0.00 0.00 H +ATOM 377 HG2 ARG A 24 -14.256 -12.009 -28.415 0.00 0.00 H +ATOM 378 HG3 ARG A 24 -12.953 -11.936 -29.396 0.00 0.00 H +ATOM 379 HD2 ARG A 24 -11.607 -12.550 -27.516 0.00 0.00 H +ATOM 380 HD3 ARG A 24 -12.989 -12.811 -26.685 0.00 0.00 H +ATOM 381 HE ARG A 24 -13.318 -14.340 -28.863 0.00 0.00 H +ATOM 382 HH11 ARG A 24 -10.868 -14.107 -26.356 0.00 0.00 H +ATOM 383 HH12 ARG A 24 -10.377 -15.765 -26.519 0.00 0.00 H +ATOM 384 HH21 ARG A 24 -12.712 -16.513 -29.017 0.00 0.00 H +ATOM 385 HH22 ARG A 24 -11.429 -17.131 -28.034 0.00 0.00 H +ATOM 386 N ALA A 25 -11.901 -7.595 -28.382 0.00 0.00 N +ATOM 387 CA ALA A 25 -11.476 -6.306 -27.855 0.00 0.00 C +ATOM 388 C ALA A 25 -12.189 -5.192 -28.611 0.00 0.00 C +ATOM 389 O ALA A 25 -12.627 -4.203 -28.018 0.00 0.00 O +ATOM 390 CB ALA A 25 -9.967 -6.156 -27.998 0.00 0.00 C +ATOM 391 H ALA A 25 -11.248 -8.297 -28.779 0.00 0.00 H +ATOM 392 HA ALA A 25 -11.729 -6.250 -26.888 0.00 0.00 H +ATOM 393 HB1 ALA A 25 -9.753 -5.781 -28.899 0.00 0.00 H +ATOM 394 HB2 ALA A 25 -9.532 -7.050 -27.898 0.00 0.00 H +ATOM 395 HB3 ALA A 25 -9.625 -5.538 -27.291 0.00 0.00 H +ATOM 396 N ALA A 26 -12.309 -5.361 -29.924 0.00 0.00 N +ATOM 397 CA ALA A 26 -12.975 -4.365 -30.757 0.00 0.00 C +ATOM 398 C ALA A 26 -14.442 -4.213 -30.347 0.00 0.00 C +ATOM 399 O ALA A 26 -14.958 -3.100 -30.247 0.00 0.00 O +ATOM 400 CB ALA A 26 -12.881 -4.764 -32.226 0.00 0.00 C +ATOM 401 H ALA A 26 -11.900 -6.237 -30.293 0.00 0.00 H +ATOM 402 HA ALA A 26 -12.517 -3.478 -30.634 0.00 0.00 H +ATOM 403 HB1 ALA A 26 -12.589 -5.717 -32.294 0.00 0.00 H +ATOM 404 HB2 ALA A 26 -12.217 -4.178 -32.688 0.00 0.00 H +ATOM 405 HB3 ALA A 26 -13.776 -4.658 -32.657 0.00 0.00 H +ATOM 406 N LYS A 27 -15.111 -5.338 -30.114 0.00 0.00 N +ATOM 407 CA LYS A 27 -16.513 -5.311 -29.717 0.00 0.00 C +ATOM 408 C LYS A 27 -16.656 -4.692 -28.329 0.00 0.00 C +ATOM 409 O LYS A 27 -17.452 -3.772 -28.128 0.00 0.00 O +ATOM 410 CB LYS A 27 -17.087 -6.722 -29.724 0.00 0.00 C +ATOM 411 CG LYS A 27 -17.054 -7.426 -31.075 0.00 0.00 C +ATOM 412 CD LYS A 27 -17.642 -8.821 -31.002 0.00 0.00 C +ATOM 413 CE LYS A 27 -17.618 -9.536 -32.331 0.00 0.00 C +ATOM 414 NZ LYS A 27 -18.202 -10.895 -32.211 0.00 0.00 N1+ +ATOM 415 H LYS A 27 -14.564 -6.208 -30.236 0.00 0.00 H +ATOM 416 HA LYS A 27 -17.029 -4.752 -30.373 0.00 0.00 H +ATOM 417 HB2 LYS A 27 -16.566 -7.277 -29.071 0.00 0.00 H +ATOM 418 HB3 LYS A 27 -18.043 -6.675 -29.421 0.00 0.00 H +ATOM 419 HG2 LYS A 27 -17.579 -6.885 -31.735 0.00 0.00 H +ATOM 420 HG3 LYS A 27 -16.103 -7.488 -31.385 0.00 0.00 H +ATOM 421 HD2 LYS A 27 -17.115 -9.358 -30.339 0.00 0.00 H +ATOM 422 HD3 LYS A 27 -18.592 -8.755 -30.691 0.00 0.00 H +ATOM 423 HE2 LYS A 27 -18.146 -9.009 -32.998 0.00 0.00 H +ATOM 424 HE3 LYS A 27 -16.670 -9.612 -32.647 0.00 0.00 H +ATOM 425 HZ1 LYS A 27 -18.655 -10.986 -31.323 0.00 0.00 H +ATOM 426 HZ2 LYS A 27 -17.475 -11.579 -32.285 0.00 0.00 H +ATOM 427 HZ3 LYS A 27 -18.869 -11.037 -32.942 0.00 0.00 H +ATOM 428 N ALA A 28 -15.870 -5.193 -27.381 0.00 0.00 N +ATOM 429 CA ALA A 28 -15.907 -4.697 -26.005 0.00 0.00 C +ATOM 430 C ALA A 28 -15.850 -3.181 -25.958 0.00 0.00 C +ATOM 431 O ALA A 28 -16.664 -2.539 -25.288 0.00 0.00 O +ATOM 432 CB ALA A 28 -14.749 -5.290 -25.204 0.00 0.00 C +ATOM 433 H ALA A 28 -15.237 -5.955 -27.696 0.00 0.00 H +ATOM 434 HA ALA A 28 -16.769 -5.003 -25.577 0.00 0.00 H +ATOM 435 HB1 ALA A 28 -14.954 -6.241 -24.980 0.00 0.00 H +ATOM 436 HB2 ALA A 28 -14.626 -4.767 -24.362 0.00 0.00 H +ATOM 437 HB3 ALA A 28 -13.913 -5.248 -25.749 0.00 0.00 H +ATOM 438 N LYS A 29 -14.887 -2.609 -26.673 0.00 0.00 N +ATOM 439 CA LYS A 29 -14.727 -1.161 -26.715 0.00 0.00 C +ATOM 440 C LYS A 29 -16.025 -0.507 -27.182 0.00 0.00 C +ATOM 441 O LYS A 29 -16.513 0.440 -26.565 0.00 0.00 O +ATOM 442 CB LYS A 29 -13.572 -0.790 -27.653 0.00 0.00 C +ATOM 443 CG LYS A 29 -12.234 -1.391 -27.235 0.00 0.00 C +ATOM 444 CD LYS A 29 -11.171 -1.282 -28.320 0.00 0.00 C +ATOM 445 CE LYS A 29 -10.473 0.067 -28.303 0.00 0.00 C +ATOM 446 NZ LYS A 29 -11.431 1.191 -28.477 0.00 0.00 N1+ +ATOM 447 H LYS A 29 -14.273 -3.269 -27.187 0.00 0.00 H +ATOM 448 HA LYS A 29 -14.513 -0.828 -25.793 0.00 0.00 H +ATOM 449 HB2 LYS A 29 -13.793 -1.121 -28.564 0.00 0.00 H +ATOM 450 HB3 LYS A 29 -13.482 0.201 -27.659 0.00 0.00 H +ATOM 451 HG2 LYS A 29 -11.906 -0.914 -26.413 0.00 0.00 H +ATOM 452 HG3 LYS A 29 -12.369 -2.361 -27.010 0.00 0.00 H +ATOM 453 HD2 LYS A 29 -10.489 -1.995 -28.174 0.00 0.00 H +ATOM 454 HD3 LYS A 29 -11.605 -1.404 -29.209 0.00 0.00 H +ATOM 455 HE2 LYS A 29 -9.994 0.175 -27.427 0.00 0.00 H +ATOM 456 HE3 LYS A 29 -9.796 0.093 -29.045 0.00 0.00 H +ATOM 457 HZ1 LYS A 29 -10.993 2.046 -28.200 0.00 0.00 H +ATOM 458 HZ2 LYS A 29 -12.239 1.030 -27.910 0.00 0.00 H +ATOM 459 HZ3 LYS A 29 -11.703 1.250 -29.437 0.00 0.00 H +ATOM 460 N GLU A 30 -16.583 -1.023 -28.273 0.00 0.00 N +ATOM 461 CA GLU A 30 -17.829 -0.498 -28.813 0.00 0.00 C +ATOM 462 C GLU A 30 -18.934 -0.604 -27.762 0.00 0.00 C +ATOM 463 O GLU A 30 -19.668 0.353 -27.524 0.00 0.00 O +ATOM 464 CB GLU A 30 -18.221 -1.269 -30.072 0.00 0.00 C +ATOM 465 CG GLU A 30 -17.271 -1.253 -31.260 0.00 0.00 C +ATOM 466 CD GLU A 30 -17.694 -2.021 -32.470 0.00 0.00 C +ATOM 467 OE1 GLU A 30 -18.745 -2.646 -32.546 0.00 0.00 O +ATOM 468 OE2 GLU A 30 -16.853 -1.966 -33.389 0.00 0.00 O1- +ATOM 469 H GLU A 30 -16.063 -1.816 -28.696 0.00 0.00 H +ATOM 470 HA GLU A 30 -17.710 0.462 -29.075 0.00 0.00 H +ATOM 471 HB2 GLU A 30 -18.349 -2.229 -29.808 0.00 0.00 H +ATOM 472 HB3 GLU A 30 -19.098 -0.900 -30.389 0.00 0.00 H +ATOM 473 HG2 GLU A 30 -17.144 -0.298 -31.532 0.00 0.00 H +ATOM 474 HG3 GLU A 30 -16.394 -1.626 -30.951 0.00 0.00 H +ATOM 475 N LEU A 31 -19.045 -1.771 -27.133 0.00 0.00 N +ATOM 476 CA LEU A 31 -20.056 -1.989 -26.107 0.00 0.00 C +ATOM 477 C LEU A 31 -19.872 -1.052 -24.914 0.00 0.00 C +ATOM 478 O LEU A 31 -20.811 -0.362 -24.513 0.00 0.00 O +ATOM 479 CB LEU A 31 -20.030 -3.445 -25.635 0.00 0.00 C +ATOM 480 CG LEU A 31 -20.601 -4.458 -26.635 0.00 0.00 C +ATOM 481 CD1 LEU A 31 -20.371 -5.877 -26.132 0.00 0.00 C +ATOM 482 CD2 LEU A 31 -22.097 -4.191 -26.837 0.00 0.00 C +ATOM 483 H LEU A 31 -18.364 -2.494 -27.431 0.00 0.00 H +ATOM 484 HA LEU A 31 -20.967 -1.813 -26.509 0.00 0.00 H +ATOM 485 HB2 LEU A 31 -19.086 -3.696 -25.467 0.00 0.00 H +ATOM 486 HB3 LEU A 31 -20.569 -3.509 -24.808 0.00 0.00 H +ATOM 487 HG LEU A 31 -20.144 -4.338 -27.513 0.00 0.00 H +ATOM 488 HD11 LEU A 31 -19.390 -6.039 -26.026 0.00 0.00 H +ATOM 489 HD12 LEU A 31 -20.746 -6.530 -26.790 0.00 0.00 H +ATOM 490 HD13 LEU A 31 -20.825 -5.996 -25.249 0.00 0.00 H +ATOM 491 HD21 LEU A 31 -22.569 -4.283 -25.962 0.00 0.00 H +ATOM 492 HD22 LEU A 31 -22.222 -3.266 -27.191 0.00 0.00 H +ATOM 493 HD23 LEU A 31 -22.465 -4.852 -27.488 0.00 0.00 H +ATOM 494 N LEU A 32 -18.665 -1.025 -24.353 0.00 0.00 N +ATOM 495 CA LEU A 32 -18.378 -0.160 -23.214 0.00 0.00 C +ATOM 496 C LEU A 32 -18.656 1.301 -23.566 0.00 0.00 C +ATOM 497 O LEU A 32 -19.082 2.091 -22.716 0.00 0.00 O +ATOM 498 CB LEU A 32 -16.913 -0.323 -22.789 0.00 0.00 C +ATOM 499 CG LEU A 32 -16.536 -1.672 -22.168 0.00 0.00 C +ATOM 500 CD1 LEU A 32 -15.022 -1.741 -21.983 0.00 0.00 C +ATOM 501 CD2 LEU A 32 -17.257 -1.861 -20.832 0.00 0.00 C +ATOM 502 H LEU A 32 -17.967 -1.656 -24.786 0.00 0.00 H +ATOM 503 HA LEU A 32 -18.978 -0.421 -22.452 0.00 0.00 H +ATOM 504 HB2 LEU A 32 -16.346 -0.200 -23.598 0.00 0.00 H +ATOM 505 HB3 LEU A 32 -16.711 0.381 -22.116 0.00 0.00 H +ATOM 506 HG LEU A 32 -16.828 -2.402 -22.776 0.00 0.00 H +ATOM 507 HD11 LEU A 32 -14.574 -1.646 -22.872 0.00 0.00 H +ATOM 508 HD12 LEU A 32 -14.777 -2.621 -21.578 0.00 0.00 H +ATOM 509 HD13 LEU A 32 -14.727 -1.001 -21.379 0.00 0.00 H +ATOM 510 HD21 LEU A 32 -16.993 -1.128 -20.207 0.00 0.00 H +ATOM 511 HD22 LEU A 32 -18.244 -1.834 -20.982 0.00 0.00 H +ATOM 512 HD23 LEU A 32 -17.002 -2.743 -20.440 0.00 0.00 H +ATOM 513 N ALA A 33 -18.430 1.650 -24.830 0.00 0.00 N +ATOM 514 CA ALA A 33 -18.634 3.015 -25.305 0.00 0.00 C +ATOM 515 C ALA A 33 -20.084 3.475 -25.194 0.00 0.00 C +ATOM 516 O ALA A 33 -20.367 4.670 -25.269 0.00 0.00 O +ATOM 517 CB ALA A 33 -18.165 3.134 -26.751 0.00 0.00 C +ATOM 518 H ALA A 33 -18.100 0.876 -25.442 0.00 0.00 H +ATOM 519 HA ALA A 33 -18.056 3.640 -24.751 0.00 0.00 H +ATOM 520 HB1 ALA A 33 -17.385 3.757 -26.798 0.00 0.00 H +ATOM 521 HB2 ALA A 33 -18.910 3.490 -27.314 0.00 0.00 H +ATOM 522 HB3 ALA A 33 -17.893 2.233 -27.088 0.00 0.00 H +ATOM 523 N LYS A 34 -20.999 2.531 -25.018 0.00 0.00 N +ATOM 524 CA LYS A 34 -22.413 2.869 -24.910 0.00 0.00 C +ATOM 525 C LYS A 34 -22.891 2.869 -23.459 0.00 0.00 C +ATOM 526 O LYS A 34 -24.024 3.250 -23.169 0.00 0.00 O +ATOM 527 CB LYS A 34 -23.243 1.893 -25.738 0.00 0.00 C +ATOM 528 CG LYS A 34 -22.933 1.882 -27.229 0.00 0.00 C +ATOM 529 CD LYS A 34 -23.797 0.891 -27.981 0.00 0.00 C +ATOM 530 CE LYS A 34 -23.504 0.865 -29.462 0.00 0.00 C +ATOM 531 NZ LYS A 34 -24.373 -0.119 -30.155 0.00 0.00 N1+ +ATOM 532 H LYS A 34 -20.633 1.566 -24.966 0.00 0.00 H +ATOM 533 HA LYS A 34 -22.559 3.792 -25.296 0.00 0.00 H +ATOM 534 HB2 LYS A 34 -23.089 0.968 -25.381 0.00 0.00 H +ATOM 535 HB3 LYS A 34 -24.212 2.129 -25.622 0.00 0.00 H +ATOM 536 HG2 LYS A 34 -23.091 2.801 -27.599 0.00 0.00 H +ATOM 537 HG3 LYS A 34 -21.969 1.639 -27.358 0.00 0.00 H +ATOM 538 HD2 LYS A 34 -23.637 -0.025 -27.607 0.00 0.00 H +ATOM 539 HD3 LYS A 34 -24.759 1.137 -27.849 0.00 0.00 H +ATOM 540 HE2 LYS A 34 -23.667 1.775 -29.846 0.00 0.00 H +ATOM 541 HE3 LYS A 34 -22.545 0.614 -29.604 0.00 0.00 H +ATOM 542 HZ1 LYS A 34 -24.904 0.346 -30.864 0.00 0.00 H +ATOM 543 HZ2 LYS A 34 -24.994 -0.539 -29.494 0.00 0.00 H +ATOM 544 HZ3 LYS A 34 -23.805 -0.827 -30.575 0.00 0.00 H +ATOM 545 N ASN A 35 -22.023 2.445 -22.549 0.00 0.00 N +ATOM 546 CA ASN A 35 -22.382 2.397 -21.138 0.00 0.00 C +ATOM 547 C ASN A 35 -22.257 3.785 -20.514 0.00 0.00 C +ATOM 548 O ASN A 35 -21.163 4.348 -20.434 0.00 0.00 O +ATOM 549 CB ASN A 35 -21.479 1.407 -20.400 0.00 0.00 C +ATOM 550 CG ASN A 35 -22.073 0.951 -19.090 0.00 0.00 C +ATOM 551 ND2 ASN A 35 -22.055 -0.355 -18.849 0.00 0.00 N +ATOM 552 OD1 ASN A 35 -22.540 1.768 -18.296 0.00 0.00 O +ATOM 553 H ASN A 35 -21.100 2.161 -22.918 0.00 0.00 H +ATOM 554 HA ASN A 35 -23.350 2.138 -21.084 0.00 0.00 H +ATOM 555 HB2 ASN A 35 -21.342 0.612 -20.985 0.00 0.00 H +ATOM 556 HB3 ASN A 35 -20.607 1.854 -20.220 0.00 0.00 H +ATOM 557 HD21 ASN A 35 -21.653 -0.981 -19.522 0.00 0.00 H +ATOM 558 HD22 ASN A 35 -22.438 -0.719 -18.001 0.00 0.00 H +ATOM 559 N PRO A 36 -23.385 4.357 -20.061 0.00 0.00 N +ATOM 560 CA PRO A 36 -23.417 5.684 -19.442 0.00 0.00 C +ATOM 561 C PRO A 36 -22.775 5.780 -18.058 0.00 0.00 C +ATOM 562 O PRO A 36 -22.673 6.872 -17.505 0.00 0.00 O +ATOM 563 CB PRO A 36 -24.908 6.001 -19.402 0.00 0.00 C +ATOM 564 CG PRO A 36 -25.508 4.655 -19.147 0.00 0.00 C +ATOM 565 CD PRO A 36 -24.741 3.777 -20.116 0.00 0.00 C +ATOM 566 HA PRO A 36 -23.001 6.379 -20.073 0.00 0.00 H +ATOM 567 HB2 PRO A 36 -25.118 6.631 -18.662 0.00 0.00 H +ATOM 568 HB3 PRO A 36 -25.217 6.371 -20.271 0.00 0.00 H +ATOM 569 HG2 PRO A 36 -25.350 4.369 -18.212 0.00 0.00 H +ATOM 570 HG3 PRO A 36 -26.475 4.653 -19.361 0.00 0.00 H +ATOM 571 HD2 PRO A 36 -24.731 2.830 -19.814 0.00 0.00 H +ATOM 572 HD3 PRO A 36 -25.115 3.842 -21.036 0.00 0.00 H +ATOM 573 N SER A 37 -22.347 4.651 -17.498 0.00 0.00 N +ATOM 574 CA SER A 37 -21.722 4.645 -16.170 0.00 0.00 C +ATOM 575 C SER A 37 -20.201 4.751 -16.262 0.00 0.00 C +ATOM 576 O SER A 37 -19.512 4.886 -15.248 0.00 0.00 O +ATOM 577 CB SER A 37 -22.072 3.359 -15.421 0.00 0.00 C +ATOM 578 OG SER A 37 -21.378 2.247 -15.970 0.00 0.00 O +ATOM 579 H SER A 37 -22.489 3.797 -18.065 0.00 0.00 H +ATOM 580 HA SER A 37 -22.059 5.450 -15.666 0.00 0.00 H +ATOM 581 HB2 SER A 37 -21.813 3.461 -14.466 0.00 0.00 H +ATOM 582 HB3 SER A 37 -23.051 3.198 -15.498 0.00 0.00 H +ATOM 583 HG SER A 37 -21.865 1.918 -16.777 0.00 0.00 H +ATOM 584 N ILE A 38 -19.691 4.691 -17.487 0.00 0.00 N +ATOM 585 CA ILE A 38 -18.258 4.748 -17.742 0.00 0.00 C +ATOM 586 C ILE A 38 -17.767 6.146 -18.082 0.00 0.00 C +ATOM 587 O ILE A 38 -18.351 6.834 -18.918 0.00 0.00 O +ATOM 588 CB ILE A 38 -17.883 3.814 -18.902 0.00 0.00 C +ATOM 589 CG1 ILE A 38 -18.311 2.385 -18.572 0.00 0.00 C +ATOM 590 CG2 ILE A 38 -16.384 3.895 -19.168 0.00 0.00 C +ATOM 591 CD ILE A 38 -18.072 1.382 -19.696 0.00 0.00 C +ATOM 592 H ILE A 38 -20.402 4.600 -18.247 0.00 0.00 H +ATOM 593 HA ILE A 38 -17.806 4.485 -16.874 0.00 0.00 H +ATOM 594 HB ILE A 38 -18.383 4.107 -19.707 0.00 0.00 H +ATOM 595 HG12 ILE A 38 -17.811 2.081 -17.761 0.00 0.00 H +ATOM 596 HG13 ILE A 38 -19.289 2.390 -18.357 0.00 0.00 H +ATOM 597 HG21 ILE A 38 -16.145 4.840 -19.379 0.00 0.00 H +ATOM 598 HG22 ILE A 38 -16.161 3.305 -19.941 0.00 0.00 H +ATOM 599 HG23 ILE A 38 -15.895 3.591 -18.353 0.00 0.00 H +ATOM 600 HD11 ILE A 38 -18.587 1.666 -20.501 0.00 0.00 H +ATOM 601 HD12 ILE A 38 -18.378 0.481 -19.398 0.00 0.00 H +ATOM 602 HD13 ILE A 38 -17.098 1.357 -19.908 0.00 0.00 H +ATOM 603 N ALA A 39 -16.685 6.562 -17.432 0.00 0.00 N +ATOM 604 CA ALA A 39 -16.108 7.876 -17.685 0.00 0.00 C +ATOM 605 C ALA A 39 -14.878 7.718 -18.569 0.00 0.00 C +ATOM 606 O ALA A 39 -14.474 8.652 -19.270 0.00 0.00 O +ATOM 607 CB ALA A 39 -15.718 8.536 -16.373 0.00 0.00 C +ATOM 608 H ALA A 39 -16.298 5.887 -16.748 0.00 0.00 H +ATOM 609 HA ALA A 39 -16.780 8.439 -18.168 0.00 0.00 H +ATOM 610 HB1 ALA A 39 -14.767 8.316 -16.157 0.00 0.00 H +ATOM 611 HB2 ALA A 39 -16.310 8.201 -15.640 0.00 0.00 H +ATOM 612 HB3 ALA A 39 -15.819 9.528 -16.453 0.00 0.00 H +ATOM 613 N HIE A 40 -14.290 6.527 -18.540 0.00 0.00 N +ATOM 614 CA HIE A 40 -13.086 6.262 -19.316 0.00 0.00 C +ATOM 615 C HIE A 40 -12.733 4.781 -19.394 0.00 0.00 C +ATOM 616 O HIE A 40 -12.989 4.014 -18.467 0.00 0.00 O +ATOM 617 CB HIE A 40 -11.913 7.049 -18.712 0.00 0.00 C +ATOM 618 CG HIE A 40 -10.584 6.740 -19.332 0.00 0.00 C +ATOM 619 CD2 HIE A 40 -9.926 7.318 -20.365 0.00 0.00 C +ATOM 620 ND1 HIE A 40 -9.775 5.716 -18.888 0.00 0.00 N +ATOM 621 CE1 HIE A 40 -8.675 5.679 -19.618 0.00 0.00 C +ATOM 622 NE2 HIE A 40 -8.741 6.641 -20.521 0.00 0.00 N +ATOM 623 H HIE A 40 -14.750 5.825 -17.935 0.00 0.00 H +ATOM 624 HA HIE A 40 -13.235 6.600 -20.263 0.00 0.00 H +ATOM 625 HB2 HIE A 40 -12.092 8.034 -18.821 0.00 0.00 H +ATOM 626 HB3 HIE A 40 -11.858 6.844 -17.728 0.00 0.00 H +ATOM 627 HD2 HIE A 40 -10.241 8.090 -20.910 0.00 0.00 H +ATOM 628 HE1 HIE A 40 -7.922 5.036 -19.507 0.00 0.00 H +ATOM 629 HE2 HIE A 40 -8.041 6.843 -21.208 0.00 0.00 H +ATOM 630 N VAL A 41 -12.147 4.395 -20.522 0.00 0.00 N +ATOM 631 CA VAL A 41 -11.731 3.024 -20.756 0.00 0.00 C +ATOM 632 C VAL A 41 -10.285 3.040 -21.224 0.00 0.00 C +ATOM 633 O VAL A 41 -9.918 3.822 -22.104 0.00 0.00 O +ATOM 634 CB VAL A 41 -12.585 2.335 -21.855 0.00 0.00 C +ATOM 635 CG1 VAL A 41 -12.007 0.954 -22.169 0.00 0.00 C +ATOM 636 CG2 VAL A 41 -14.029 2.205 -21.395 0.00 0.00 C +ATOM 637 H VAL A 41 -12.013 5.161 -21.221 0.00 0.00 H +ATOM 638 HA VAL A 41 -11.771 2.530 -19.891 0.00 0.00 H +ATOM 639 HB VAL A 41 -12.505 2.878 -22.679 0.00 0.00 H +ATOM 640 HG11 VAL A 41 -11.529 0.605 -21.364 0.00 0.00 H +ATOM 641 HG12 VAL A 41 -12.750 0.333 -22.414 0.00 0.00 H +ATOM 642 HG13 VAL A 41 -11.368 1.029 -22.932 0.00 0.00 H +ATOM 643 HG21 VAL A 41 -14.632 2.221 -22.192 0.00 0.00 H +ATOM 644 HG22 VAL A 41 -14.253 2.968 -20.789 0.00 0.00 H +ATOM 645 HG23 VAL A 41 -14.143 1.341 -20.904 0.00 0.00 H +ATOM 646 N PHE A 42 -9.465 2.186 -20.623 0.00 0.00 N +ATOM 647 CA PHE A 42 -8.069 2.098 -21.012 0.00 0.00 C +ATOM 648 C PHE A 42 -7.772 0.726 -21.589 0.00 0.00 C +ATOM 649 O PHE A 42 -7.974 -0.292 -20.925 0.00 0.00 O +ATOM 650 CB PHE A 42 -7.137 2.328 -19.823 0.00 0.00 C +ATOM 651 CG PHE A 42 -5.679 2.263 -20.190 0.00 0.00 C +ATOM 652 CD1 PHE A 42 -5.057 3.340 -20.815 0.00 0.00 C +ATOM 653 CD2 PHE A 42 -4.938 1.110 -19.955 0.00 0.00 C +ATOM 654 CE1 PHE A 42 -3.721 3.269 -21.201 0.00 0.00 C +ATOM 655 CE2 PHE A 42 -3.600 1.029 -20.338 0.00 0.00 C +ATOM 656 CZ PHE A 42 -2.994 2.110 -20.961 0.00 0.00 C +ATOM 657 H PHE A 42 -9.896 1.611 -19.880 0.00 0.00 H +ATOM 658 HA PHE A 42 -7.926 2.762 -21.752 0.00 0.00 H +ATOM 659 HB2 PHE A 42 -7.321 3.227 -19.462 0.00 0.00 H +ATOM 660 HB3 PHE A 42 -7.315 1.623 -19.157 0.00 0.00 H +ATOM 661 HD1 PHE A 42 -5.570 4.176 -20.990 0.00 0.00 H +ATOM 662 HD2 PHE A 42 -5.369 0.328 -19.505 0.00 0.00 H +ATOM 663 HE1 PHE A 42 -3.292 4.058 -21.652 0.00 0.00 H +ATOM 664 HE2 PHE A 42 -3.081 0.180 -20.160 0.00 0.00 H +ATOM 665 HZ PHE A 42 -2.035 2.060 -21.238 0.00 0.00 H +ATOM 666 N PHE A 43 -7.299 0.703 -22.829 0.00 0.00 N +ATOM 667 CA PHE A 43 -6.939 -0.550 -23.479 0.00 0.00 C +ATOM 668 C PHE A 43 -5.447 -0.424 -23.748 0.00 0.00 C +ATOM 669 O PHE A 43 -5.017 0.405 -24.553 0.00 0.00 O +ATOM 670 CB PHE A 43 -7.708 -0.738 -24.788 0.00 0.00 C +ATOM 671 CG PHE A 43 -7.499 -2.088 -25.417 0.00 0.00 C +ATOM 672 CD1 PHE A 43 -7.799 -3.249 -24.709 0.00 0.00 C +ATOM 673 CD2 PHE A 43 -6.987 -2.201 -26.708 0.00 0.00 C +ATOM 674 CE1 PHE A 43 -7.592 -4.508 -25.272 0.00 0.00 C +ATOM 675 CE2 PHE A 43 -6.777 -3.453 -27.283 0.00 0.00 C +ATOM 676 CZ PHE A 43 -7.079 -4.612 -26.563 0.00 0.00 C +ATOM 677 H PHE A 43 -7.211 1.631 -23.282 0.00 0.00 H +ATOM 678 HA PHE A 43 -7.050 -1.266 -22.813 0.00 0.00 H +ATOM 679 HB2 PHE A 43 -8.670 -0.638 -24.591 0.00 0.00 H +ATOM 680 HB3 PHE A 43 -7.394 -0.052 -25.425 0.00 0.00 H +ATOM 681 HD1 PHE A 43 -8.169 -3.185 -23.786 0.00 0.00 H +ATOM 682 HD2 PHE A 43 -6.769 -1.377 -27.227 0.00 0.00 H +ATOM 683 HE1 PHE A 43 -7.813 -5.331 -24.743 0.00 0.00 H +ATOM 684 HE2 PHE A 43 -6.405 -3.519 -28.220 0.00 0.00 H +ATOM 685 HZ PHE A 43 -6.929 -5.508 -26.969 0.00 0.00 H +ATOM 686 N PRO A 44 -4.637 -1.242 -23.064 0.00 0.00 N +ATOM 687 CA PRO A 44 -3.176 -1.251 -23.184 0.00 0.00 C +ATOM 688 C PRO A 44 -2.559 -1.300 -24.584 0.00 0.00 C +ATOM 689 O PRO A 44 -1.437 -0.829 -24.778 0.00 0.00 O +ATOM 690 CB PRO A 44 -2.764 -2.438 -22.312 0.00 0.00 C +ATOM 691 CG PRO A 44 -3.970 -3.323 -22.335 0.00 0.00 C +ATOM 692 CD PRO A 44 -5.096 -2.346 -22.205 0.00 0.00 C +ATOM 693 HA PRO A 44 -2.776 -0.449 -22.653 0.00 0.00 H +ATOM 694 HB2 PRO A 44 -1.971 -2.905 -22.701 0.00 0.00 H +ATOM 695 HB3 PRO A 44 -2.556 -2.140 -21.382 0.00 0.00 H +ATOM 696 HG2 PRO A 44 -4.021 -3.821 -23.195 0.00 0.00 H +ATOM 697 HG3 PRO A 44 -3.952 -3.957 -21.569 0.00 0.00 H +ATOM 698 HD2 PRO A 44 -5.952 -2.722 -22.546 0.00 0.00 H +ATOM 699 HD3 PRO A 44 -5.208 -2.035 -21.265 0.00 0.00 H +ATOM 700 N PHE A 45 -3.279 -1.840 -25.562 0.00 0.00 N +ATOM 701 CA PHE A 45 -2.723 -1.923 -26.910 0.00 0.00 C +ATOM 702 C PHE A 45 -3.020 -0.745 -27.830 0.00 0.00 C +ATOM 703 O PHE A 45 -2.580 -0.735 -28.979 0.00 0.00 O +ATOM 704 CB PHE A 45 -3.141 -3.233 -27.579 0.00 0.00 C +ATOM 705 CG PHE A 45 -2.650 -4.454 -26.857 0.00 0.00 C +ATOM 706 CD1 PHE A 45 -3.471 -5.123 -25.956 0.00 0.00 C +ATOM 707 CD2 PHE A 45 -1.351 -4.910 -27.044 0.00 0.00 C +ATOM 708 CE1 PHE A 45 -3.006 -6.227 -25.250 0.00 0.00 C +ATOM 709 CE2 PHE A 45 -0.875 -6.016 -26.342 0.00 0.00 C +ATOM 710 CZ PHE A 45 -1.707 -6.675 -25.442 0.00 0.00 C +ATOM 711 H PHE A 45 -4.211 -2.175 -25.299 0.00 0.00 H +ATOM 712 HA PHE A 45 -1.704 -1.962 -26.804 0.00 0.00 H +ATOM 713 HB2 PHE A 45 -4.127 -3.263 -27.596 0.00 0.00 H +ATOM 714 HB3 PHE A 45 -2.761 -3.242 -28.490 0.00 0.00 H +ATOM 715 HD1 PHE A 45 -4.406 -4.811 -25.812 0.00 0.00 H +ATOM 716 HD2 PHE A 45 -0.749 -4.441 -27.690 0.00 0.00 H +ATOM 717 HE1 PHE A 45 -3.617 -6.694 -24.601 0.00 0.00 H +ATOM 718 HE2 PHE A 45 0.073 -6.332 -26.490 0.00 0.00 H +ATOM 719 HZ PHE A 45 -1.372 -7.468 -24.936 0.00 0.00 H +ATOM 720 N ASP A 46 -3.752 0.251 -27.341 0.00 0.00 N +ATOM 721 CA ASP A 46 -4.034 1.422 -28.170 0.00 0.00 C +ATOM 722 C ASP A 46 -2.775 2.275 -28.278 0.00 0.00 C +ATOM 723 O ASP A 46 -2.547 2.936 -29.292 0.00 0.00 O +ATOM 724 CB ASP A 46 -5.168 2.269 -27.582 0.00 0.00 C +ATOM 725 CG ASP A 46 -6.533 1.626 -27.753 0.00 0.00 C +ATOM 726 OD1 ASP A 46 -6.648 0.662 -28.544 0.00 0.00 O +ATOM 727 OD2 ASP A 46 -7.493 2.096 -27.104 0.00 0.00 O1- +ATOM 728 H ASP A 46 -4.085 0.131 -26.379 0.00 0.00 H +ATOM 729 HA ASP A 46 -4.245 1.091 -29.090 0.00 0.00 H +ATOM 730 HB2 ASP A 46 -4.990 2.388 -26.612 0.00 0.00 H +ATOM 731 HB3 ASP A 46 -5.167 3.147 -28.046 0.00 0.00 H +ATOM 732 N GLY A 48 1.021 2.657 -28.120 0.00 0.00 N +ATOM 733 CA GLY A 48 2.143 2.176 -27.330 0.00 0.00 C +ATOM 734 C GLY A 48 3.223 3.220 -27.122 0.00 0.00 C +ATOM 735 O GLY A 48 3.072 4.375 -27.515 0.00 0.00 O +ATOM 736 H GLY A 48 0.980 3.604 -28.489 0.00 0.00 H +ATOM 737 HA2 GLY A 48 1.804 1.861 -26.423 0.00 0.00 H +ATOM 738 HA3 GLY A 48 2.549 1.361 -27.786 0.00 0.00 H +ATOM 739 N PHE A 49 4.317 2.810 -26.488 0.00 0.00 N +ATOM 740 CA PHE A 49 5.449 3.690 -26.229 0.00 0.00 C +ATOM 741 C PHE A 49 6.534 3.426 -27.270 0.00 0.00 C +ATOM 742 O PHE A 49 6.727 2.294 -27.718 0.00 0.00 O +ATOM 743 CB PHE A 49 6.007 3.421 -24.828 0.00 0.00 C +ATOM 744 CG PHE A 49 7.331 4.091 -24.548 0.00 0.00 C +ATOM 745 CD1 PHE A 49 7.385 5.390 -24.054 0.00 0.00 C +ATOM 746 CD2 PHE A 49 8.530 3.398 -24.731 0.00 0.00 C +ATOM 747 CE1 PHE A 49 8.613 5.990 -23.738 0.00 0.00 C +ATOM 748 CE2 PHE A 49 9.760 3.989 -24.419 0.00 0.00 C +ATOM 749 CZ PHE A 49 9.799 5.288 -23.919 0.00 0.00 C +ATOM 750 H PHE A 49 4.294 1.808 -26.193 0.00 0.00 H +ATOM 751 HA PHE A 49 5.133 4.627 -26.374 0.00 0.00 H +ATOM 752 HB2 PHE A 49 5.350 3.760 -24.170 0.00 0.00 H +ATOM 753 HB3 PHE A 49 6.136 2.444 -24.735 0.00 0.00 H +ATOM 754 HD1 PHE A 49 6.547 5.908 -23.918 0.00 0.00 H +ATOM 755 HD2 PHE A 49 8.511 2.466 -25.089 0.00 0.00 H +ATOM 756 HE1 PHE A 49 8.622 6.930 -23.382 0.00 0.00 H +ATOM 757 HE2 PHE A 49 10.613 3.467 -24.561 0.00 0.00 H +ATOM 758 HZ PHE A 49 10.670 5.714 -23.691 0.00 0.00 H +ATOM 759 N THR A 50 7.242 4.479 -27.652 0.00 0.00 N +ATOM 760 CA THR A 50 8.310 4.348 -28.623 0.00 0.00 C +ATOM 761 C THR A 50 9.638 4.705 -27.988 0.00 0.00 C +ATOM 762 O THR A 50 9.829 5.819 -27.502 0.00 0.00 O +ATOM 763 CB THR A 50 8.090 5.264 -29.843 0.00 0.00 C +ATOM 764 CG2 THR A 50 9.301 5.225 -30.757 0.00 0.00 C +ATOM 765 OG1 THR A 50 6.935 4.826 -30.569 0.00 0.00 O +ATOM 766 H THR A 50 6.971 5.375 -27.208 0.00 0.00 H +ATOM 767 HA THR A 50 8.351 3.391 -28.930 0.00 0.00 H +ATOM 768 HB THR A 50 7.918 6.214 -29.513 0.00 0.00 H +ATOM 769 HG1 THR A 50 6.104 4.963 -30.020 0.00 0.00 H +ATOM 770 HG21 THR A 50 9.999 5.868 -30.428 0.00 0.00 H +ATOM 771 HG22 THR A 50 9.034 5.481 -31.690 0.00 0.00 H +ATOM 772 HG23 THR A 50 9.690 4.300 -30.771 0.00 0.00 H +ATOM 773 N ASP A 51 10.550 3.741 -27.980 0.00 0.00 N +ATOM 774 CA ASP A 51 11.874 3.960 -27.426 0.00 0.00 C +ATOM 775 C ASP A 51 12.678 4.537 -28.586 0.00 0.00 C +ATOM 776 O ASP A 51 13.006 3.827 -29.534 0.00 0.00 O +ATOM 777 CB ASP A 51 12.482 2.634 -26.967 0.00 0.00 C +ATOM 778 CG ASP A 51 13.839 2.808 -26.310 0.00 0.00 C +ATOM 779 OD1 ASP A 51 14.491 3.846 -26.547 0.00 0.00 O +ATOM 780 OD2 ASP A 51 14.258 1.900 -25.564 0.00 0.00 O1- +ATOM 781 H ASP A 51 10.240 2.842 -28.394 0.00 0.00 H +ATOM 782 HA ASP A 51 11.800 4.668 -26.746 0.00 0.00 H +ATOM 783 HB2 ASP A 51 11.861 2.221 -26.311 0.00 0.00 H +ATOM 784 HB3 ASP A 51 12.585 2.050 -27.764 0.00 0.00 H +ATOM 785 N PRO A 52 12.996 5.837 -28.528 0.00 0.00 N +ATOM 786 CA PRO A 52 13.761 6.461 -29.609 0.00 0.00 C +ATOM 787 C PRO A 52 15.116 5.797 -29.821 0.00 0.00 C +ATOM 788 O PRO A 52 15.709 5.910 -30.894 0.00 0.00 O +ATOM 789 CB PRO A 52 13.883 7.912 -29.147 0.00 0.00 C +ATOM 790 CG PRO A 52 13.934 7.779 -27.656 0.00 0.00 C +ATOM 791 CD PRO A 52 12.847 6.759 -27.388 0.00 0.00 C +ATOM 792 HA PRO A 52 13.225 6.462 -30.470 0.00 0.00 H +ATOM 793 HB2 PRO A 52 14.718 8.327 -29.496 0.00 0.00 H +ATOM 794 HB3 PRO A 52 13.091 8.443 -29.431 0.00 0.00 H +ATOM 795 HG2 PRO A 52 14.817 7.439 -27.363 0.00 0.00 H +ATOM 796 HG3 PRO A 52 13.723 8.643 -27.218 0.00 0.00 H +ATOM 797 HD2 PRO A 52 13.001 6.284 -26.528 0.00 0.00 H +ATOM 798 HD3 PRO A 52 11.946 7.182 -27.391 0.00 0.00 H +ATOM 799 N ASP A 53 15.593 5.094 -28.798 0.00 0.00 N +ATOM 800 CA ASP A 53 16.884 4.419 -28.867 0.00 0.00 C +ATOM 801 C ASP A 53 16.773 2.953 -29.251 0.00 0.00 C +ATOM 802 O ASP A 53 17.761 2.223 -29.209 0.00 0.00 O +ATOM 803 CB ASP A 53 17.614 4.541 -27.529 0.00 0.00 C +ATOM 804 CG ASP A 53 17.965 5.974 -27.190 0.00 0.00 C +ATOM 805 OD1 ASP A 53 17.039 6.803 -27.060 0.00 0.00 O +ATOM 806 OD2 ASP A 53 19.169 6.271 -27.055 0.00 0.00 O1- +ATOM 807 H ASP A 53 14.977 5.068 -27.962 0.00 0.00 H +ATOM 808 HA ASP A 53 17.421 4.878 -29.597 0.00 0.00 H +ATOM 809 HB2 ASP A 53 17.019 4.181 -26.821 0.00 0.00 H +ATOM 810 HB3 ASP A 53 18.451 4.010 -27.586 0.00 0.00 H +ATOM 811 N GLU A 54 15.573 2.520 -29.619 0.00 0.00 N +ATOM 812 CA GLU A 54 15.372 1.133 -30.017 0.00 0.00 C +ATOM 813 C GLU A 54 15.393 1.046 -31.545 0.00 0.00 C +ATOM 814 O GLU A 54 14.421 1.397 -32.210 0.00 0.00 O +ATOM 815 CB GLU A 54 14.040 0.611 -29.470 0.00 0.00 C +ATOM 816 CG GLU A 54 13.976 -0.903 -29.390 0.00 0.00 C +ATOM 817 CD GLU A 54 12.724 -1.416 -28.703 0.00 0.00 C +ATOM 818 OE1 GLU A 54 12.706 -2.601 -28.316 0.00 0.00 O +ATOM 819 OE2 GLU A 54 11.758 -0.642 -28.554 0.00 0.00 O1- +ATOM 820 H GLU A 54 14.822 3.228 -29.599 0.00 0.00 H +ATOM 821 HA GLU A 54 16.100 0.561 -29.642 0.00 0.00 H +ATOM 822 HB2 GLU A 54 13.933 0.964 -28.561 0.00 0.00 H +ATOM 823 HB3 GLU A 54 13.330 0.910 -30.077 0.00 0.00 H +ATOM 824 HG2 GLU A 54 13.979 -1.262 -30.307 0.00 0.00 H +ATOM 825 HG3 GLU A 54 14.750 -1.220 -28.869 0.00 0.00 H +ATOM 826 N LYS A 55 16.512 0.584 -32.094 0.00 0.00 N +ATOM 827 CA LYS A 55 16.664 0.466 -33.541 0.00 0.00 C +ATOM 828 C LYS A 55 15.710 -0.568 -34.129 0.00 0.00 C +ATOM 829 O LYS A 55 15.570 -1.666 -33.594 0.00 0.00 O +ATOM 830 CB LYS A 55 18.108 0.104 -33.886 0.00 0.00 C +ATOM 831 CG LYS A 55 19.151 1.120 -33.440 0.00 0.00 C +ATOM 832 CD LYS A 55 20.555 0.693 -33.818 0.00 0.00 C +ATOM 833 CE LYS A 55 21.605 1.687 -33.385 0.00 0.00 C +ATOM 834 NZ LYS A 55 22.961 1.226 -33.776 0.00 0.00 N1+ +ATOM 835 H LYS A 55 17.254 0.320 -31.417 0.00 0.00 H +ATOM 836 HA LYS A 55 16.468 1.363 -33.963 0.00 0.00 H +ATOM 837 HB2 LYS A 55 18.322 -0.774 -33.453 0.00 0.00 H +ATOM 838 HB3 LYS A 55 18.175 0.003 -34.881 0.00 0.00 H +ATOM 839 HG2 LYS A 55 18.950 2.002 -33.873 0.00 0.00 H +ATOM 840 HG3 LYS A 55 19.098 1.224 -32.445 0.00 0.00 H +ATOM 841 HD2 LYS A 55 20.750 -0.190 -33.385 0.00 0.00 H +ATOM 842 HD3 LYS A 55 20.603 0.589 -34.814 0.00 0.00 H +ATOM 843 HE2 LYS A 55 21.421 2.570 -33.818 0.00 0.00 H +ATOM 844 HE3 LYS A 55 21.568 1.793 -32.390 0.00 0.00 H +ATOM 845 HZ1 LYS A 55 23.113 0.302 -33.426 0.00 0.00 H +ATOM 846 HZ2 LYS A 55 23.647 1.845 -33.391 0.00 0.00 H +ATOM 847 HZ3 LYS A 55 23.037 1.222 -34.773 0.00 0.00 H +ATOM 848 N PRO A 57 13.017 -2.420 -33.722 0.00 0.00 N +ATOM 849 CA PRO A 57 12.229 -3.226 -32.787 0.00 0.00 C +ATOM 850 C PRO A 57 11.278 -4.162 -33.522 0.00 0.00 C +ATOM 851 O PRO A 57 10.647 -3.771 -34.500 0.00 0.00 O +ATOM 852 CB PRO A 57 11.484 -2.170 -31.979 0.00 0.00 C +ATOM 853 CG PRO A 57 11.221 -1.118 -33.007 0.00 0.00 C +ATOM 854 CD PRO A 57 12.549 -1.023 -33.729 0.00 0.00 C +ATOM 855 HA PRO A 57 12.833 -3.745 -32.167 0.00 0.00 H +ATOM 856 HB2 PRO A 57 10.633 -2.535 -31.616 0.00 0.00 H +ATOM 857 HB3 PRO A 57 12.052 -1.817 -31.244 0.00 0.00 H +ATOM 858 HG2 PRO A 57 10.501 -1.402 -33.629 0.00 0.00 H +ATOM 859 HG3 PRO A 57 10.991 -0.253 -32.577 0.00 0.00 H +ATOM 860 HD2 PRO A 57 12.430 -0.695 -34.662 0.00 0.00 H +ATOM 861 HD3 PRO A 57 13.186 -0.434 -33.238 0.00 0.00 H +ATOM 862 N GLU A 58 11.187 -5.400 -33.053 0.00 0.00 N +ATOM 863 CA GLU A 58 10.306 -6.381 -33.671 0.00 0.00 C +ATOM 864 C GLU A 58 9.345 -6.930 -32.635 0.00 0.00 C +ATOM 865 O GLU A 58 9.759 -7.376 -31.565 0.00 0.00 O +ATOM 866 CB GLU A 58 11.121 -7.524 -34.277 0.00 0.00 C +ATOM 867 CG GLU A 58 12.127 -7.194 -35.369 0.00 0.00 C +ATOM 868 CD GLU A 58 12.904 -8.341 -35.934 0.00 0.00 C +ATOM 869 OE1 GLU A 58 12.769 -9.501 -35.567 0.00 0.00 O +ATOM 870 OE2 GLU A 58 13.713 -7.981 -36.812 0.00 0.00 O1- +ATOM 871 H GLU A 58 11.783 -5.602 -32.229 0.00 0.00 H +ATOM 872 HA GLU A 58 9.790 -5.951 -34.416 0.00 0.00 H +ATOM 873 HB2 GLU A 58 11.627 -7.960 -33.529 0.00 0.00 H +ATOM 874 HB3 GLU A 58 10.472 -8.184 -34.661 0.00 0.00 H +ATOM 875 HG2 GLU A 58 11.626 -6.763 -36.121 0.00 0.00 H +ATOM 876 HG3 GLU A 58 12.782 -6.538 -34.990 0.00 0.00 H +ATOM 877 N ILE A 59 8.057 -6.889 -32.946 0.00 0.00 N +ATOM 878 CA ILE A 59 7.066 -7.416 -32.025 0.00 0.00 C +ATOM 879 C ILE A 59 7.405 -8.882 -31.835 0.00 0.00 C +ATOM 880 O ILE A 59 7.584 -9.610 -32.810 0.00 0.00 O +ATOM 881 CB ILE A 59 5.637 -7.292 -32.596 0.00 0.00 C +ATOM 882 CG1 ILE A 59 5.290 -5.816 -32.807 0.00 0.00 C +ATOM 883 CG2 ILE A 59 4.639 -7.942 -31.644 0.00 0.00 C +ATOM 884 CD ILE A 59 3.902 -5.582 -33.368 0.00 0.00 C +ATOM 885 H ILE A 59 7.834 -6.468 -33.859 0.00 0.00 H +ATOM 886 HA ILE A 59 7.225 -6.972 -31.155 0.00 0.00 H +ATOM 887 HB ILE A 59 5.621 -7.742 -33.479 0.00 0.00 H +ATOM 888 HG12 ILE A 59 5.369 -5.345 -31.929 0.00 0.00 H +ATOM 889 HG13 ILE A 59 5.960 -5.425 -33.438 0.00 0.00 H +ATOM 890 HG21 ILE A 59 4.886 -8.901 -31.523 0.00 0.00 H +ATOM 891 HG22 ILE A 59 3.725 -7.871 -32.037 0.00 0.00 H +ATOM 892 HG23 ILE A 59 4.673 -7.466 -30.768 0.00 0.00 H +ATOM 893 HD11 ILE A 59 3.824 -6.034 -34.255 0.00 0.00 H +ATOM 894 HD12 ILE A 59 3.751 -4.601 -33.477 0.00 0.00 H +ATOM 895 HD13 ILE A 59 3.224 -5.958 -32.739 0.00 0.00 H +ATOM 896 N GLY A 60 7.504 -9.312 -30.582 0.00 0.00 N +ATOM 897 CA GLY A 60 7.835 -10.696 -30.306 0.00 0.00 C +ATOM 898 C GLY A 60 9.333 -10.876 -30.175 0.00 0.00 C +ATOM 899 O GLY A 60 9.804 -11.913 -29.725 0.00 0.00 O +ATOM 900 H GLY A 60 7.331 -8.600 -29.856 0.00 0.00 H +ATOM 901 HA2 GLY A 60 7.387 -10.986 -29.451 0.00 0.00 H +ATOM 902 HA3 GLY A 60 7.492 -11.281 -31.052 0.00 0.00 H +ATOM 903 N GLY A 61 10.088 -9.859 -30.566 0.00 0.00 N +ATOM 904 CA GLY A 61 11.532 -9.945 -30.467 0.00 0.00 C +ATOM 905 C GLY A 61 12.017 -9.433 -29.127 0.00 0.00 C +ATOM 906 O GLY A 61 11.223 -9.205 -28.210 0.00 0.00 O +ATOM 907 H GLY A 61 9.578 -9.041 -30.929 0.00 0.00 H +ATOM 908 HA2 GLY A 61 11.822 -10.905 -30.583 0.00 0.00 H +ATOM 909 HA3 GLY A 61 11.954 -9.402 -31.205 0.00 0.00 H +ATOM 910 N ILE A 62 13.328 -9.266 -29.004 0.00 0.00 N +ATOM 911 CA ILE A 62 13.908 -8.761 -27.774 0.00 0.00 C +ATOM 912 C ILE A 62 13.647 -7.264 -27.755 0.00 0.00 C +ATOM 913 O ILE A 62 14.061 -6.542 -28.662 0.00 0.00 O +ATOM 914 CB ILE A 62 15.428 -9.010 -27.725 0.00 0.00 C +ATOM 915 CG1 ILE A 62 15.716 -10.516 -27.729 0.00 0.00 C +ATOM 916 CG2 ILE A 62 16.025 -8.338 -26.479 0.00 0.00 C +ATOM 917 CD ILE A 62 15.217 -11.253 -26.491 0.00 0.00 C +ATOM 918 H ILE A 62 13.882 -9.522 -29.842 0.00 0.00 H +ATOM 919 HA ILE A 62 13.380 -9.150 -27.031 0.00 0.00 H +ATOM 920 HB ILE A 62 15.830 -8.618 -28.544 0.00 0.00 H +ATOM 921 HG12 ILE A 62 15.287 -10.919 -28.536 0.00 0.00 H +ATOM 922 HG13 ILE A 62 16.705 -10.646 -27.797 0.00 0.00 H +ATOM 923 HG21 ILE A 62 15.817 -7.365 -26.514 0.00 0.00 H +ATOM 924 HG22 ILE A 62 17.010 -8.483 -26.483 0.00 0.00 H +ATOM 925 HG23 ILE A 62 15.617 -8.751 -25.670 0.00 0.00 H +ATOM 926 HD11 ILE A 62 15.659 -10.870 -25.684 0.00 0.00 H +ATOM 927 HD12 ILE A 62 15.444 -12.220 -26.575 0.00 0.00 H +ATOM 928 HD13 ILE A 62 14.229 -11.141 -26.422 0.00 0.00 H +ATOM 929 N ARG A 63 12.941 -6.797 -26.734 0.00 0.00 N +ATOM 930 CA ARG A 63 12.641 -5.379 -26.633 0.00 0.00 C +ATOM 931 C ARG A 63 13.569 -4.729 -25.617 0.00 0.00 C +ATOM 932 O ARG A 63 13.985 -5.365 -24.653 0.00 0.00 O +ATOM 933 CB ARG A 63 11.179 -5.174 -26.220 0.00 0.00 C +ATOM 934 CG ARG A 63 10.154 -5.846 -27.143 0.00 0.00 C +ATOM 935 CD ARG A 63 10.379 -5.475 -28.609 0.00 0.00 C +ATOM 936 NE ARG A 63 10.357 -4.030 -28.830 0.00 0.00 N +ATOM 937 CZ ARG A 63 9.254 -3.308 -29.014 0.00 0.00 C +ATOM 938 NH1 ARG A 63 8.060 -3.895 -29.010 0.00 0.00 N1+ +ATOM 939 NH2 ARG A 63 9.344 -1.997 -29.199 0.00 0.00 N +ATOM 940 H ARG A 63 12.637 -7.503 -26.046 0.00 0.00 H +ATOM 941 HA ARG A 63 12.791 -4.948 -27.526 0.00 0.00 H +ATOM 942 HB2 ARG A 63 11.056 -5.549 -25.305 0.00 0.00 H +ATOM 943 HB3 ARG A 63 10.988 -4.196 -26.216 0.00 0.00 H +ATOM 944 HG2 ARG A 63 10.233 -6.835 -27.057 0.00 0.00 H +ATOM 945 HG3 ARG A 63 9.238 -5.551 -26.886 0.00 0.00 H +ATOM 946 HD2 ARG A 63 11.266 -5.838 -28.884 0.00 0.00 H +ATOM 947 HD3 ARG A 63 9.656 -5.903 -29.147 0.00 0.00 H +ATOM 948 HE ARG A 63 11.242 -3.544 -28.844 0.00 0.00 H +ATOM 949 HH11 ARG A 63 7.980 -4.873 -28.850 0.00 0.00 H +ATOM 950 HH12 ARG A 63 7.236 -3.338 -29.169 0.00 0.00 H +ATOM 951 HH21 ARG A 63 10.242 -1.550 -29.180 0.00 0.00 H +ATOM 952 HH22 ARG A 63 8.524 -1.453 -29.356 0.00 0.00 H +ATOM 953 N SER A 64 13.898 -3.463 -25.847 0.00 0.00 N +ATOM 954 CA SER A 64 14.777 -2.718 -24.949 0.00 0.00 C +ATOM 955 C SER A 64 14.141 -2.679 -23.560 0.00 0.00 C +ATOM 956 O SER A 64 12.917 -2.751 -23.437 0.00 0.00 O +ATOM 957 CB SER A 64 14.962 -1.288 -25.460 0.00 0.00 C +ATOM 958 OG SER A 64 13.725 -0.586 -25.468 0.00 0.00 O +ATOM 959 H SER A 64 13.483 -3.054 -26.708 0.00 0.00 H +ATOM 960 HA SER A 64 15.641 -3.211 -24.877 0.00 0.00 H +ATOM 961 HB2 SER A 64 15.599 -0.812 -24.862 0.00 0.00 H +ATOM 962 HB3 SER A 64 15.319 -1.322 -26.388 0.00 0.00 H +ATOM 963 HG SER A 64 13.902 0.396 -25.490 0.00 0.00 H +ATOM 964 N MET A 65 14.963 -2.549 -22.521 0.00 0.00 N +ATOM 965 CA MET A 65 14.441 -2.504 -21.162 0.00 0.00 C +ATOM 966 C MET A 65 13.604 -1.240 -20.949 0.00 0.00 C +ATOM 967 O MET A 65 12.637 -1.251 -20.188 0.00 0.00 O +ATOM 968 CB MET A 65 15.577 -2.564 -20.133 0.00 0.00 C +ATOM 969 CG MET A 65 15.079 -2.800 -18.710 0.00 0.00 C +ATOM 970 SD MET A 65 14.213 -4.386 -18.548 0.00 0.00 S +ATOM 971 CE MET A 65 14.878 -4.997 -16.988 0.00 0.00 C +ATOM 972 H MET A 65 15.965 -2.485 -22.757 0.00 0.00 H +ATOM 973 HA MET A 65 13.839 -3.297 -21.027 0.00 0.00 H +ATOM 974 HB2 MET A 65 16.201 -3.310 -20.379 0.00 0.00 H +ATOM 975 HB3 MET A 65 16.081 -1.697 -20.153 0.00 0.00 H +ATOM 976 HG2 MET A 65 15.877 -2.760 -18.075 0.00 0.00 H +ATOM 977 HG3 MET A 65 14.466 -2.028 -18.446 0.00 0.00 H +ATOM 978 HE1 MET A 65 15.722 -5.503 -17.164 0.00 0.00 H +ATOM 979 HE2 MET A 65 15.070 -4.223 -16.385 0.00 0.00 H +ATOM 980 HE3 MET A 65 14.208 -5.600 -16.557 0.00 0.00 H +ATOM 981 N VAL A 66 13.977 -0.155 -21.624 0.00 0.00 N +ATOM 982 CA VAL A 66 13.239 1.096 -21.517 0.00 0.00 C +ATOM 983 C VAL A 66 11.819 0.891 -22.032 0.00 0.00 C +ATOM 984 O VAL A 66 10.852 1.261 -21.371 0.00 0.00 O +ATOM 985 CB VAL A 66 13.902 2.222 -22.343 0.00 0.00 C +ATOM 986 CG1 VAL A 66 12.951 3.404 -22.470 0.00 0.00 C +ATOM 987 CG2 VAL A 66 15.208 2.658 -21.672 0.00 0.00 C +ATOM 988 H VAL A 66 14.818 -0.278 -22.217 0.00 0.00 H +ATOM 989 HA VAL A 66 13.184 1.347 -20.550 0.00 0.00 H +ATOM 990 HB VAL A 66 14.056 1.871 -23.259 0.00 0.00 H +ATOM 991 HG11 VAL A 66 12.015 3.069 -22.574 0.00 0.00 H +ATOM 992 HG12 VAL A 66 13.012 3.971 -21.649 0.00 0.00 H +ATOM 993 HG13 VAL A 66 13.201 3.949 -23.270 0.00 0.00 H +ATOM 994 HG21 VAL A 66 15.262 2.243 -20.766 0.00 0.00 H +ATOM 995 HG22 VAL A 66 15.216 3.653 -21.592 0.00 0.00 H +ATOM 996 HG23 VAL A 66 15.978 2.356 -22.231 0.00 0.00 H +ATOM 997 N TRP A 67 11.696 0.300 -23.215 0.00 0.00 N +ATOM 998 CA TRP A 67 10.382 0.048 -23.789 0.00 0.00 C +ATOM 999 C TRP A 67 9.599 -0.851 -22.840 0.00 0.00 C +ATOM 1000 O TRP A 67 8.429 -0.592 -22.551 0.00 0.00 O +ATOM 1001 CB TRP A 67 10.499 -0.635 -25.150 0.00 0.00 C +ATOM 1002 CG TRP A 67 9.161 -0.903 -25.769 0.00 0.00 C +ATOM 1003 CD1 TRP A 67 8.423 -0.042 -26.528 0.00 0.00 C +ATOM 1004 CD2 TRP A 67 8.376 -2.092 -25.630 0.00 0.00 C +ATOM 1005 CE2 TRP A 67 7.169 -1.878 -26.334 0.00 0.00 C +ATOM 1006 CE3 TRP A 67 8.571 -3.316 -24.974 0.00 0.00 C +ATOM 1007 NE1 TRP A 67 7.227 -0.619 -26.870 0.00 0.00 N +ATOM 1008 CZ2 TRP A 67 6.154 -2.847 -26.406 0.00 0.00 C +ATOM 1009 CZ3 TRP A 67 7.564 -4.282 -25.041 0.00 0.00 C +ATOM 1010 CH2 TRP A 67 6.368 -4.037 -25.757 0.00 0.00 C +ATOM 1011 H TRP A 67 12.585 0.044 -23.675 0.00 0.00 H +ATOM 1012 HA TRP A 67 9.899 0.919 -23.847 0.00 0.00 H +ATOM 1013 HB2 TRP A 67 10.996 -0.044 -25.766 0.00 0.00 H +ATOM 1014 HB3 TRP A 67 10.952 -1.505 -25.037 0.00 0.00 H +ATOM 1015 HD1 TRP A 67 8.711 0.877 -26.797 0.00 0.00 H +ATOM 1016 HE1 TRP A 67 6.510 -0.192 -27.422 0.00 0.00 H +ATOM 1017 HE3 TRP A 67 9.407 -3.502 -24.469 0.00 0.00 H +ATOM 1018 HZ2 TRP A 67 5.313 -2.657 -26.916 0.00 0.00 H +ATOM 1019 HZ3 TRP A 67 7.692 -5.149 -24.580 0.00 0.00 H +ATOM 1020 HH2 TRP A 67 5.675 -4.755 -25.782 0.00 0.00 H +ATOM 1021 N ARG A 68 10.256 -1.904 -22.357 0.00 0.00 N +ATOM 1022 CA ARG A 68 9.622 -2.839 -21.434 0.00 0.00 C +ATOM 1023 C ARG A 68 9.107 -2.128 -20.190 0.00 0.00 C +ATOM 1024 O ARG A 68 7.952 -2.309 -19.800 0.00 0.00 O +ATOM 1025 CB ARG A 68 10.602 -3.952 -21.042 0.00 0.00 C +ATOM 1026 CG ARG A 68 10.906 -4.924 -22.189 0.00 0.00 C +ATOM 1027 CD ARG A 68 12.007 -5.909 -21.827 0.00 0.00 C +ATOM 1028 NE ARG A 68 11.777 -6.520 -20.524 0.00 0.00 N +ATOM 1029 CZ ARG A 68 12.582 -7.417 -19.963 0.00 0.00 C +ATOM 1030 NH1 ARG A 68 13.677 -7.820 -20.596 0.00 0.00 N1+ +ATOM 1031 NH2 ARG A 68 12.308 -7.891 -18.753 0.00 0.00 N +ATOM 1032 H ARG A 68 11.234 -1.997 -22.687 0.00 0.00 H +ATOM 1033 HA ARG A 68 8.842 -3.277 -21.901 0.00 0.00 H +ATOM 1034 HB2 ARG A 68 11.456 -3.534 -20.763 0.00 0.00 H +ATOM 1035 HB3 ARG A 68 10.204 -4.473 -20.300 0.00 0.00 H +ATOM 1036 HG2 ARG A 68 10.081 -5.441 -22.407 0.00 0.00 H +ATOM 1037 HG3 ARG A 68 11.201 -4.404 -22.988 0.00 0.00 H +ATOM 1038 HD2 ARG A 68 12.029 -6.618 -22.526 0.00 0.00 H +ATOM 1039 HD3 ARG A 68 12.871 -5.413 -21.813 0.00 0.00 H +ATOM 1040 HE ARG A 68 10.953 -6.245 -20.013 0.00 0.00 H +ATOM 1041 HH11 ARG A 68 13.916 -7.442 -21.485 0.00 0.00 H +ATOM 1042 HH12 ARG A 68 14.269 -8.515 -20.167 0.00 0.00 H +ATOM 1043 HH21 ARG A 68 11.503 -7.556 -18.256 0.00 0.00 H +ATOM 1044 HH22 ARG A 68 12.897 -8.577 -18.335 0.00 0.00 H +ATOM 1045 N ASP A 69 9.962 -1.317 -19.569 0.00 0.00 N +ATOM 1046 CA ASP A 69 9.562 -0.584 -18.373 0.00 0.00 C +ATOM 1047 C ASP A 69 8.415 0.379 -18.632 0.00 0.00 C +ATOM 1048 O ASP A 69 7.433 0.393 -17.900 0.00 0.00 O +ATOM 1049 CB ASP A 69 10.735 0.214 -17.797 0.00 0.00 C +ATOM 1050 CG ASP A 69 11.659 -0.630 -16.959 0.00 0.00 C +ATOM 1051 OD1 ASP A 69 11.216 -1.690 -16.461 0.00 0.00 O +ATOM 1052 OD2 ASP A 69 12.827 -0.223 -16.781 0.00 0.00 O1- +ATOM 1053 H ASP A 69 10.900 -1.256 -19.996 0.00 0.00 H +ATOM 1054 HA ASP A 69 9.231 -1.268 -17.702 0.00 0.00 H +ATOM 1055 HB2 ASP A 69 11.246 0.596 -18.560 0.00 0.00 H +ATOM 1056 HB3 ASP A 69 10.360 0.943 -17.234 0.00 0.00 H +ATOM 1057 N ALA A 70 8.553 1.189 -19.676 0.00 0.00 N +ATOM 1058 CA ALA A 70 7.535 2.178 -20.017 0.00 0.00 C +ATOM 1059 C ALA A 70 6.184 1.543 -20.311 0.00 0.00 C +ATOM 1060 O ALA A 70 5.145 2.020 -19.842 0.00 0.00 O +ATOM 1061 CB ALA A 70 7.994 2.999 -21.221 0.00 0.00 C +ATOM 1062 H ALA A 70 9.429 1.060 -20.217 0.00 0.00 H +ATOM 1063 HA ALA A 70 7.429 2.815 -19.236 0.00 0.00 H +ATOM 1064 HB1 ALA A 70 7.196 3.291 -21.746 0.00 0.00 H +ATOM 1065 HB2 ALA A 70 8.587 2.439 -21.797 0.00 0.00 H +ATOM 1066 HB3 ALA A 70 8.497 3.801 -20.903 0.00 0.00 H +ATOM 1067 N THR A 71 6.205 0.466 -21.092 0.00 0.00 N +ATOM 1068 CA THR A 71 4.980 -0.220 -21.472 0.00 0.00 C +ATOM 1069 C THR A 71 4.332 -0.919 -20.278 0.00 0.00 C +ATOM 1070 O THR A 71 3.119 -0.836 -20.087 0.00 0.00 O +ATOM 1071 CB THR A 71 5.259 -1.238 -22.593 0.00 0.00 C +ATOM 1072 CG2 THR A 71 3.965 -1.847 -23.090 0.00 0.00 C +ATOM 1073 OG1 THR A 71 5.915 -0.573 -23.684 0.00 0.00 O +ATOM 1074 H THR A 71 7.150 0.168 -21.397 0.00 0.00 H +ATOM 1075 HA THR A 71 4.326 0.462 -21.829 0.00 0.00 H +ATOM 1076 HB THR A 71 5.887 -1.957 -22.237 0.00 0.00 H +ATOM 1077 HG1 THR A 71 6.891 -0.451 -23.480 0.00 0.00 H +ATOM 1078 HG21 THR A 71 3.368 -1.130 -23.463 0.00 0.00 H +ATOM 1079 HG22 THR A 71 3.488 -2.306 -22.334 0.00 0.00 H +ATOM 1080 HG23 THR A 71 4.156 -2.520 -23.811 0.00 0.00 H +ATOM 1081 N TYR A 72 5.142 -1.607 -19.480 0.00 0.00 N +ATOM 1082 CA TYR A 72 4.636 -2.292 -18.294 0.00 0.00 C +ATOM 1083 C TYR A 72 4.026 -1.251 -17.357 0.00 0.00 C +ATOM 1084 O TYR A 72 2.947 -1.454 -16.800 0.00 0.00 O +ATOM 1085 CB TYR A 72 5.779 -3.019 -17.584 0.00 0.00 C +ATOM 1086 CG TYR A 72 5.410 -3.644 -16.252 0.00 0.00 C +ATOM 1087 CD1 TYR A 72 4.593 -4.773 -16.184 0.00 0.00 C +ATOM 1088 CD2 TYR A 72 5.920 -3.133 -15.062 0.00 0.00 C +ATOM 1089 CE1 TYR A 72 4.302 -5.379 -14.962 0.00 0.00 C +ATOM 1090 CE2 TYR A 72 5.635 -3.728 -13.839 0.00 0.00 C +ATOM 1091 CZ TYR A 72 4.830 -4.851 -13.795 0.00 0.00 C +ATOM 1092 OH TYR A 72 4.581 -5.451 -12.586 0.00 0.00 O +ATOM 1093 H TYR A 72 6.137 -1.615 -19.765 0.00 0.00 H +ATOM 1094 HA TYR A 72 3.913 -2.919 -18.574 0.00 0.00 H +ATOM 1095 HB2 TYR A 72 6.110 -3.746 -18.186 0.00 0.00 H +ATOM 1096 HB3 TYR A 72 6.517 -2.362 -17.423 0.00 0.00 H +ATOM 1097 HD1 TYR A 72 4.208 -5.156 -17.023 0.00 0.00 H +ATOM 1098 HD2 TYR A 72 6.504 -2.322 -15.087 0.00 0.00 H +ATOM 1099 HE1 TYR A 72 3.717 -6.189 -14.932 0.00 0.00 H +ATOM 1100 HE2 TYR A 72 6.011 -3.344 -12.995 0.00 0.00 H +ATOM 1101 HH TYR A 72 5.269 -5.157 -11.924 0.00 0.00 H +ATOM 1102 N GLN A 73 4.722 -0.130 -17.187 0.00 0.00 N +ATOM 1103 CA GLN A 73 4.233 0.930 -16.318 0.00 0.00 C +ATOM 1104 C GLN A 73 2.944 1.543 -16.871 0.00 0.00 C +ATOM 1105 O GLN A 73 2.035 1.866 -16.109 0.00 0.00 O +ATOM 1106 CB GLN A 73 5.287 2.028 -16.154 0.00 0.00 C +ATOM 1107 CG GLN A 73 4.791 3.173 -15.287 0.00 0.00 C +ATOM 1108 CD GLN A 73 4.363 2.689 -13.919 0.00 0.00 C +ATOM 1109 NE2 GLN A 73 3.083 2.863 -13.587 0.00 0.00 N +ATOM 1110 OE1 GLN A 73 5.173 2.155 -13.172 0.00 0.00 O +ATOM 1111 H GLN A 73 5.612 -0.082 -17.711 0.00 0.00 H +ATOM 1112 HA GLN A 73 4.017 0.527 -15.421 0.00 0.00 H +ATOM 1113 HB2 GLN A 73 6.093 1.637 -15.724 0.00 0.00 H +ATOM 1114 HB3 GLN A 73 5.514 2.391 -17.052 0.00 0.00 H +ATOM 1115 HG2 GLN A 73 5.528 3.834 -15.177 0.00 0.00 H +ATOM 1116 HG3 GLN A 73 4.011 3.599 -15.735 0.00 0.00 H +ATOM 1117 HE21 GLN A 73 2.727 2.549 -12.691 0.00 0.00 H +ATOM 1118 HE22 GLN A 73 2.477 3.323 -14.267 0.00 0.00 H +ATOM 1119 N ASN A 74 2.869 1.712 -18.193 0.00 0.00 N +ATOM 1120 CA ASN A 74 1.659 2.272 -18.790 0.00 0.00 C +ATOM 1121 C ASN A 74 0.474 1.435 -18.353 0.00 0.00 C +ATOM 1122 O ASN A 74 -0.596 1.965 -18.067 0.00 0.00 O +ATOM 1123 CB ASN A 74 1.741 2.294 -20.321 0.00 0.00 C +ATOM 1124 CG ASN A 74 2.444 3.523 -20.838 0.00 0.00 C +ATOM 1125 ND2 ASN A 74 2.882 3.476 -22.092 0.00 0.00 N +ATOM 1126 OD1 ASN A 74 2.579 4.517 -20.120 0.00 0.00 O +ATOM 1127 H ASN A 74 3.698 1.427 -18.724 0.00 0.00 H +ATOM 1128 HA ASN A 74 1.536 3.185 -18.405 0.00 0.00 H +ATOM 1129 HB2 ASN A 74 2.242 1.487 -20.617 0.00 0.00 H +ATOM 1130 HB3 ASN A 74 0.813 2.276 -20.682 0.00 0.00 H +ATOM 1131 HD21 ASN A 74 2.731 2.652 -22.643 0.00 0.00 H +ATOM 1132 HD22 ASN A 74 3.361 4.257 -22.491 0.00 0.00 H +ATOM 1133 N ASP A 75 0.675 0.125 -18.291 0.00 0.00 N +ATOM 1134 CA ASP A 75 -0.381 -0.783 -17.863 0.00 0.00 C +ATOM 1135 C ASP A 75 -0.665 -0.672 -16.362 0.00 0.00 C +ATOM 1136 O ASP A 75 -1.824 -0.652 -15.958 0.00 0.00 O +ATOM 1137 CB ASP A 75 -0.014 -2.223 -18.219 0.00 0.00 C +ATOM 1138 CG ASP A 75 -0.088 -2.490 -19.720 0.00 0.00 C +ATOM 1139 OD1 ASP A 75 -0.375 -1.550 -20.496 0.00 0.00 O +ATOM 1140 OD2 ASP A 75 0.140 -3.643 -20.117 0.00 0.00 O1- +ATOM 1141 H ASP A 75 1.624 -0.187 -18.566 0.00 0.00 H +ATOM 1142 HA ASP A 75 -1.228 -0.507 -18.341 0.00 0.00 H +ATOM 1143 HB2 ASP A 75 0.915 -2.391 -17.915 0.00 0.00 H +ATOM 1144 HB3 ASP A 75 -0.650 -2.828 -17.759 0.00 0.00 H +ATOM 1145 N LEU A 76 0.377 -0.612 -15.534 0.00 0.00 N +ATOM 1146 CA LEU A 76 0.157 -0.493 -14.090 0.00 0.00 C +ATOM 1147 C LEU A 76 -0.516 0.845 -13.824 0.00 0.00 C +ATOM 1148 O LEU A 76 -1.354 0.968 -12.939 0.00 0.00 O +ATOM 1149 CB LEU A 76 1.475 -0.570 -13.302 0.00 0.00 C +ATOM 1150 CG LEU A 76 2.253 -1.889 -13.298 0.00 0.00 C +ATOM 1151 CD1 LEU A 76 3.286 -1.858 -12.181 0.00 0.00 C +ATOM 1152 CD2 LEU A 76 1.306 -3.056 -13.092 0.00 0.00 C +ATOM 1153 H LEU A 76 1.301 -0.654 -15.975 0.00 0.00 H +ATOM 1154 HA LEU A 76 -0.455 -1.222 -13.801 0.00 0.00 H +ATOM 1155 HB2 LEU A 76 2.090 0.136 -13.672 0.00 0.00 H +ATOM 1156 HB3 LEU A 76 1.268 -0.343 -12.344 0.00 0.00 H +ATOM 1157 HG LEU A 76 2.712 -1.997 -14.173 0.00 0.00 H +ATOM 1158 HD11 LEU A 76 3.918 -1.097 -12.330 0.00 0.00 H +ATOM 1159 HD12 LEU A 76 3.797 -2.718 -12.174 0.00 0.00 H +ATOM 1160 HD13 LEU A 76 2.824 -1.739 -11.301 0.00 0.00 H +ATOM 1161 HD21 LEU A 76 0.832 -2.955 -12.216 0.00 0.00 H +ATOM 1162 HD22 LEU A 76 0.632 -3.078 -13.832 0.00 0.00 H +ATOM 1163 HD23 LEU A 76 1.822 -3.913 -13.091 0.00 0.00 H +ATOM 1164 N THR A 77 -0.137 1.850 -14.604 0.00 0.00 N +ATOM 1165 CA THR A 77 -0.727 3.173 -14.468 0.00 0.00 C +ATOM 1166 C THR A 77 -2.212 3.064 -14.804 0.00 0.00 C +ATOM 1167 O THR A 77 -3.061 3.620 -14.103 0.00 0.00 O +ATOM 1168 CB THR A 77 -0.028 4.187 -15.407 0.00 0.00 C +ATOM 1169 CG2 THR A 77 -0.880 5.430 -15.594 0.00 0.00 C +ATOM 1170 OG1 THR A 77 1.236 4.556 -14.842 0.00 0.00 O +ATOM 1171 H THR A 77 0.595 1.615 -15.298 0.00 0.00 H +ATOM 1172 HA THR A 77 -0.641 3.469 -13.521 0.00 0.00 H +ATOM 1173 HB THR A 77 0.141 3.736 -16.303 0.00 0.00 H +ATOM 1174 HG1 THR A 77 1.101 5.082 -13.996 0.00 0.00 H +ATOM 1175 HG21 THR A 77 -0.712 5.826 -16.501 0.00 0.00 H +ATOM 1176 HG22 THR A 77 -0.651 6.110 -14.893 0.00 0.00 H +ATOM 1177 HG23 THR A 77 -1.852 5.193 -15.515 0.00 0.00 H +ATOM 1178 N GLY A 78 -2.526 2.333 -15.870 0.00 0.00 N +ATOM 1179 CA GLY A 78 -3.918 2.158 -16.239 0.00 0.00 C +ATOM 1180 C GLY A 78 -4.646 1.453 -15.107 0.00 0.00 C +ATOM 1181 O GLY A 78 -5.784 1.781 -14.787 0.00 0.00 O +ATOM 1182 H GLY A 78 -1.733 1.927 -16.379 0.00 0.00 H +ATOM 1183 HA2 GLY A 78 -4.341 3.050 -16.401 0.00 0.00 H +ATOM 1184 HA3 GLY A 78 -3.982 1.605 -17.070 0.00 0.00 H +ATOM 1185 N ILE A 79 -3.980 0.486 -14.484 0.00 0.00 N +ATOM 1186 CA ILE A 79 -4.587 -0.255 -13.385 0.00 0.00 C +ATOM 1187 C ILE A 79 -4.804 0.630 -12.162 0.00 0.00 C +ATOM 1188 O ILE A 79 -5.834 0.533 -11.491 0.00 0.00 O +ATOM 1189 CB ILE A 79 -3.732 -1.474 -13.006 0.00 0.00 C +ATOM 1190 CG1 ILE A 79 -3.910 -2.554 -14.078 0.00 0.00 C +ATOM 1191 CG2 ILE A 79 -4.120 -1.980 -11.612 0.00 0.00 C +ATOM 1192 CD ILE A 79 -2.987 -3.748 -13.930 0.00 0.00 C +ATOM 1193 H ILE A 79 -3.024 0.312 -14.837 0.00 0.00 H +ATOM 1194 HA ILE A 79 -5.501 -0.535 -13.703 0.00 0.00 H +ATOM 1195 HB ILE A 79 -2.784 -1.197 -13.005 0.00 0.00 H +ATOM 1196 HG12 ILE A 79 -4.859 -2.873 -14.050 0.00 0.00 H +ATOM 1197 HG13 ILE A 79 -3.748 -2.134 -14.974 0.00 0.00 H +ATOM 1198 HG21 ILE A 79 -3.986 -1.242 -10.957 0.00 0.00 H +ATOM 1199 HG22 ILE A 79 -3.539 -2.756 -11.382 0.00 0.00 H +ATOM 1200 HG23 ILE A 79 -5.077 -2.257 -11.629 0.00 0.00 H +ATOM 1201 HD11 ILE A 79 -2.039 -3.440 -13.981 0.00 0.00 H +ATOM 1202 HD12 ILE A 79 -3.169 -4.399 -14.665 0.00 0.00 H +ATOM 1203 HD13 ILE A 79 -3.151 -4.184 -13.047 0.00 0.00 H +ATOM 1204 N SER A 80 -3.832 1.493 -11.888 0.00 0.00 N +ATOM 1205 CA SER A 80 -3.900 2.421 -10.761 0.00 0.00 C +ATOM 1206 C SER A 80 -5.072 3.391 -10.925 0.00 0.00 C +ATOM 1207 O SER A 80 -5.875 3.577 -10.003 0.00 0.00 O +ATOM 1208 CB SER A 80 -2.593 3.213 -10.668 0.00 0.00 C +ATOM 1209 OG SER A 80 -2.693 4.275 -9.740 0.00 0.00 O +ATOM 1210 H SER A 80 -3.020 1.452 -12.542 0.00 0.00 H +ATOM 1211 HA SER A 80 -4.059 1.886 -9.925 0.00 0.00 H +ATOM 1212 HB2 SER A 80 -1.865 2.595 -10.379 0.00 0.00 H +ATOM 1213 HB3 SER A 80 -2.382 3.587 -11.569 0.00 0.00 H +ATOM 1214 HG SER A 80 -2.674 5.148 -10.227 0.00 0.00 H +ATOM 1215 N ASN A 81 -5.158 4.003 -12.104 0.00 0.00 N +ATOM 1216 CA ASN A 81 -6.215 4.960 -12.410 0.00 0.00 C +ATOM 1217 C ASN A 81 -7.588 4.307 -12.462 0.00 0.00 C +ATOM 1218 O ASN A 81 -8.578 4.916 -12.090 0.00 0.00 O +ATOM 1219 CB ASN A 81 -5.963 5.646 -13.757 0.00 0.00 C +ATOM 1220 CG ASN A 81 -4.682 6.449 -13.777 0.00 0.00 C +ATOM 1221 ND2 ASN A 81 -3.896 6.276 -14.832 0.00 0.00 N +ATOM 1222 OD1 ASN A 81 -4.406 7.228 -12.866 0.00 0.00 O +ATOM 1223 H ASN A 81 -4.411 3.741 -12.782 0.00 0.00 H +ATOM 1224 HA ASN A 81 -6.235 5.632 -11.654 0.00 0.00 H +ATOM 1225 HB2 ASN A 81 -5.911 4.942 -14.461 0.00 0.00 H +ATOM 1226 HB3 ASN A 81 -6.728 6.258 -13.943 0.00 0.00 H +ATOM 1227 HD21 ASN A 81 -4.167 5.646 -15.562 0.00 0.00 H +ATOM 1228 HD22 ASN A 81 -3.030 6.775 -14.903 0.00 0.00 H +ATOM 1229 N ALA A 82 -7.637 3.067 -12.925 0.00 0.00 N +ATOM 1230 CA ALA A 82 -8.892 2.345 -13.051 0.00 0.00 C +ATOM 1231 C ALA A 82 -9.603 2.109 -11.725 0.00 0.00 C +ATOM 1232 O ALA A 82 -8.971 1.987 -10.668 0.00 0.00 O +ATOM 1233 CB ALA A 82 -8.650 1.007 -13.750 0.00 0.00 C +ATOM 1234 H ALA A 82 -6.714 2.662 -13.186 0.00 0.00 H +ATOM 1235 HA ALA A 82 -9.515 2.878 -13.658 0.00 0.00 H +ATOM 1236 HB1 ALA A 82 -7.823 1.069 -14.306 0.00 0.00 H +ATOM 1237 HB2 ALA A 82 -9.431 0.793 -14.334 0.00 0.00 H +ATOM 1238 HB3 ALA A 82 -8.539 0.290 -13.063 0.00 0.00 H +ATOM 1239 N THR A 83 -10.927 2.053 -11.787 0.00 0.00 N +ATOM 1240 CA THR A 83 -11.722 1.787 -10.597 0.00 0.00 C +ATOM 1241 C THR A 83 -12.034 0.300 -10.627 0.00 0.00 C +ATOM 1242 O THR A 83 -12.278 -0.322 -9.594 0.00 0.00 O +ATOM 1243 CB THR A 83 -13.042 2.591 -10.588 0.00 0.00 C +ATOM 1244 CG2 THR A 83 -12.751 4.069 -10.501 0.00 0.00 C +ATOM 1245 OG1 THR A 83 -13.793 2.312 -11.778 0.00 0.00 O +ATOM 1246 H THR A 83 -11.331 2.210 -12.726 0.00 0.00 H +ATOM 1247 HA THR A 83 -11.174 1.978 -9.797 0.00 0.00 H +ATOM 1248 HB THR A 83 -13.598 2.297 -9.784 0.00 0.00 H +ATOM 1249 HG1 THR A 83 -14.745 2.088 -11.545 0.00 0.00 H +ATOM 1250 HG21 THR A 83 -13.252 4.476 -9.731 0.00 0.00 H +ATOM 1251 HG22 THR A 83 -13.033 4.528 -11.350 0.00 0.00 H +ATOM 1252 HG23 THR A 83 -11.767 4.221 -10.363 0.00 0.00 H +ATOM 1253 N CYS A 84 -12.004 -0.275 -11.828 0.00 0.00 N +ATOM 1254 CA CYS A 84 -12.281 -1.696 -11.970 0.00 0.00 C +ATOM 1255 C CYS A 84 -11.651 -2.272 -13.230 0.00 0.00 C +ATOM 1256 O CYS A 84 -11.271 -1.550 -14.143 0.00 0.00 O +ATOM 1257 CB CYS A 84 -13.787 -1.937 -12.018 0.00 0.00 C +ATOM 1258 SG CYS A 84 -14.547 -1.283 -13.505 0.00 0.00 S +ATOM 1259 H CYS A 84 -11.776 0.352 -12.612 0.00 0.00 H +ATOM 1260 HA CYS A 84 -11.885 -2.177 -11.174 0.00 0.00 H +ATOM 1261 HB2 CYS A 84 -13.945 -2.917 -11.985 0.00 0.00 H +ATOM 1262 HB3 CYS A 84 -14.196 -1.491 -11.230 0.00 0.00 H +ATOM 1263 HG CYS A 84 -14.008 -0.512 -13.851 0.00 0.00 H +ATOM 1264 N GLY A 85 -11.548 -3.588 -13.273 0.00 0.00 N +ATOM 1265 CA GLY A 85 -10.976 -4.211 -14.444 0.00 0.00 C +ATOM 1266 C GLY A 85 -11.989 -5.060 -15.188 0.00 0.00 C +ATOM 1267 O GLY A 85 -12.843 -5.712 -14.577 0.00 0.00 O +ATOM 1268 H GLY A 85 -11.890 -4.093 -12.450 0.00 0.00 H +ATOM 1269 HA2 GLY A 85 -10.618 -3.497 -15.069 0.00 0.00 H +ATOM 1270 HA3 GLY A 85 -10.192 -4.792 -14.171 0.00 0.00 H +ATOM 1271 N VAL A 86 -11.911 -5.023 -16.513 0.00 0.00 N +ATOM 1272 CA VAL A 86 -12.783 -5.832 -17.355 0.00 0.00 C +ATOM 1273 C VAL A 86 -11.813 -6.660 -18.175 0.00 0.00 C +ATOM 1274 O VAL A 86 -11.021 -6.109 -18.950 0.00 0.00 O +ATOM 1275 CB VAL A 86 -13.650 -4.975 -18.305 0.00 0.00 C +ATOM 1276 CG1 VAL A 86 -14.461 -5.890 -19.222 0.00 0.00 C +ATOM 1277 CG2 VAL A 86 -14.588 -4.075 -17.498 0.00 0.00 C +ATOM 1278 H VAL A 86 -11.188 -4.379 -16.890 0.00 0.00 H +ATOM 1279 HA VAL A 86 -13.296 -6.437 -16.780 0.00 0.00 H +ATOM 1280 HB VAL A 86 -13.038 -4.454 -18.884 0.00 0.00 H +ATOM 1281 HG11 VAL A 86 -15.418 -5.604 -19.212 0.00 0.00 H +ATOM 1282 HG12 VAL A 86 -14.103 -5.828 -20.152 0.00 0.00 H +ATOM 1283 HG13 VAL A 86 -14.389 -6.832 -18.897 0.00 0.00 H +ATOM 1284 HG21 VAL A 86 -14.625 -3.175 -17.928 0.00 0.00 H +ATOM 1285 HG22 VAL A 86 -14.239 -3.992 -16.566 0.00 0.00 H +ATOM 1286 HG23 VAL A 86 -15.499 -4.483 -17.484 0.00 0.00 H +ATOM 1287 N PHE A 87 -11.859 -7.976 -17.997 0.00 0.00 N +ATOM 1288 CA PHE A 87 -10.950 -8.856 -18.713 0.00 0.00 C +ATOM 1289 C PHE A 87 -11.574 -9.805 -19.729 0.00 0.00 C +ATOM 1290 O PHE A 87 -12.311 -10.733 -19.379 0.00 0.00 O +ATOM 1291 CB PHE A 87 -10.112 -9.648 -17.708 0.00 0.00 C +ATOM 1292 CG PHE A 87 -9.136 -8.797 -16.958 0.00 0.00 C +ATOM 1293 CD1 PHE A 87 -7.892 -8.496 -17.509 0.00 0.00 C +ATOM 1294 CD2 PHE A 87 -9.483 -8.235 -15.730 0.00 0.00 C +ATOM 1295 CE1 PHE A 87 -7.002 -7.643 -16.849 0.00 0.00 C +ATOM 1296 CE2 PHE A 87 -8.604 -7.381 -15.063 0.00 0.00 C +ATOM 1297 CZ PHE A 87 -7.361 -7.084 -15.624 0.00 0.00 C +ATOM 1298 H PHE A 87 -12.574 -8.305 -17.327 0.00 0.00 H +ATOM 1299 HA PHE A 87 -10.306 -8.251 -19.239 0.00 0.00 H +ATOM 1300 HB2 PHE A 87 -10.730 -10.057 -17.057 0.00 0.00 H +ATOM 1301 HB3 PHE A 87 -9.606 -10.330 -18.210 0.00 0.00 H +ATOM 1302 HD1 PHE A 87 -7.628 -8.889 -18.384 0.00 0.00 H +ATOM 1303 HD2 PHE A 87 -10.370 -8.445 -15.324 0.00 0.00 H +ATOM 1304 HE1 PHE A 87 -6.111 -7.441 -17.262 0.00 0.00 H +ATOM 1305 HE2 PHE A 87 -8.871 -6.982 -14.174 0.00 0.00 H +ATOM 1306 HZ PHE A 87 -6.730 -6.474 -15.152 0.00 0.00 H +ATOM 1307 N LEU A 88 -11.269 -9.540 -20.996 0.00 0.00 N +ATOM 1308 CA LEU A 88 -11.721 -10.364 -22.109 0.00 0.00 C +ATOM 1309 C LEU A 88 -10.822 -11.579 -21.951 0.00 0.00 C +ATOM 1310 O LEU A 88 -9.772 -11.686 -22.587 0.00 0.00 O +ATOM 1311 CB LEU A 88 -11.452 -9.638 -23.427 0.00 0.00 C +ATOM 1312 CG LEU A 88 -12.473 -8.591 -23.896 0.00 0.00 C +ATOM 1313 CD1 LEU A 88 -13.058 -7.830 -22.736 0.00 0.00 C +ATOM 1314 CD2 LEU A 88 -11.813 -7.647 -24.875 0.00 0.00 C +ATOM 1315 H LEU A 88 -10.675 -8.686 -21.124 0.00 0.00 H +ATOM 1316 HA LEU A 88 -12.640 -10.633 -21.953 0.00 0.00 H +ATOM 1317 HB2 LEU A 88 -10.568 -9.169 -23.344 0.00 0.00 H +ATOM 1318 HB3 LEU A 88 -11.386 -10.329 -24.151 0.00 0.00 H +ATOM 1319 HG LEU A 88 -13.205 -9.063 -24.398 0.00 0.00 H +ATOM 1320 HD11 LEU A 88 -13.523 -8.462 -22.111 0.00 0.00 H +ATOM 1321 HD12 LEU A 88 -13.720 -7.154 -23.069 0.00 0.00 H +ATOM 1322 HD13 LEU A 88 -12.330 -7.354 -22.236 0.00 0.00 H +ATOM 1323 HD21 LEU A 88 -11.042 -7.183 -24.433 0.00 0.00 H +ATOM 1324 HD22 LEU A 88 -11.477 -8.159 -25.667 0.00 0.00 H +ATOM 1325 HD23 LEU A 88 -12.474 -6.961 -25.185 0.00 0.00 H +ATOM 1326 N TYR A 89 -11.249 -12.474 -21.067 0.00 0.00 N +ATOM 1327 CA TYR A 89 -10.502 -13.671 -20.708 0.00 0.00 C +ATOM 1328 C TYR A 89 -10.630 -14.879 -21.642 0.00 0.00 C +ATOM 1329 O TYR A 89 -11.649 -15.574 -21.652 0.00 0.00 O +ATOM 1330 CB TYR A 89 -10.906 -14.082 -19.291 0.00 0.00 C +ATOM 1331 CG TYR A 89 -9.820 -14.776 -18.525 0.00 0.00 C +ATOM 1332 CD1 TYR A 89 -8.673 -14.083 -18.132 0.00 0.00 C +ATOM 1333 CD2 TYR A 89 -9.931 -16.121 -18.183 0.00 0.00 C +ATOM 1334 CE1 TYR A 89 -7.666 -14.712 -17.416 0.00 0.00 C +ATOM 1335 CE2 TYR A 89 -8.926 -16.759 -17.466 0.00 0.00 C +ATOM 1336 CZ TYR A 89 -7.798 -16.042 -17.087 0.00 0.00 C +ATOM 1337 OH TYR A 89 -6.807 -16.649 -16.370 0.00 0.00 O +ATOM 1338 H TYR A 89 -12.184 -12.241 -20.644 0.00 0.00 H +ATOM 1339 HA TYR A 89 -9.502 -13.420 -20.664 0.00 0.00 H +ATOM 1340 HB2 TYR A 89 -11.170 -13.257 -18.793 0.00 0.00 H +ATOM 1341 HB3 TYR A 89 -11.689 -14.698 -19.359 0.00 0.00 H +ATOM 1342 HD1 TYR A 89 -8.577 -13.116 -18.372 0.00 0.00 H +ATOM 1343 HD2 TYR A 89 -10.742 -16.633 -18.455 0.00 0.00 H +ATOM 1344 HE1 TYR A 89 -6.850 -14.199 -17.141 0.00 0.00 H +ATOM 1345 HE2 TYR A 89 -9.012 -17.723 -17.225 0.00 0.00 H +ATOM 1346 HH TYR A 89 -7.024 -17.619 -16.257 0.00 0.00 H +ATOM 1347 N ASP A 90 -9.570 -15.138 -22.400 0.00 0.00 N +ATOM 1348 CA ASP A 90 -9.533 -16.258 -23.331 0.00 0.00 C +ATOM 1349 C ASP A 90 -9.388 -17.565 -22.551 0.00 0.00 C +ATOM 1350 O ASP A 90 -8.336 -17.842 -21.980 0.00 0.00 O +ATOM 1351 CB ASP A 90 -8.347 -16.091 -24.282 0.00 0.00 C +ATOM 1352 CG ASP A 90 -8.467 -16.953 -25.522 0.00 0.00 C +ATOM 1353 OD1 ASP A 90 -8.599 -18.187 -25.389 0.00 0.00 O +ATOM 1354 OD2 ASP A 90 -8.425 -16.389 -26.630 0.00 0.00 O1- +ATOM 1355 H ASP A 90 -8.774 -14.476 -22.272 0.00 0.00 H +ATOM 1356 HA ASP A 90 -10.420 -16.292 -23.795 0.00 0.00 H +ATOM 1357 HB2 ASP A 90 -8.307 -15.137 -24.558 0.00 0.00 H +ATOM 1358 HB3 ASP A 90 -7.522 -16.347 -23.792 0.00 0.00 H +ATOM 1359 N MET A 91 -10.443 -18.371 -22.526 0.00 0.00 N +ATOM 1360 CA MET A 91 -10.405 -19.636 -21.796 0.00 0.00 C +ATOM 1361 C MET A 91 -9.689 -20.739 -22.570 0.00 0.00 C +ATOM 1362 O MET A 91 -9.341 -21.770 -22.004 0.00 0.00 O +ATOM 1363 CB MET A 91 -11.827 -20.098 -21.456 0.00 0.00 C +ATOM 1364 CG MET A 91 -12.570 -19.194 -20.481 0.00 0.00 C +ATOM 1365 SD MET A 91 -11.767 -19.088 -18.862 0.00 0.00 S +ATOM 1366 CE MET A 91 -12.142 -20.708 -18.183 0.00 0.00 C +ATOM 1367 H MET A 91 -11.267 -18.036 -23.051 0.00 0.00 H +ATOM 1368 HA MET A 91 -9.899 -19.484 -20.932 0.00 0.00 H +ATOM 1369 HB2 MET A 91 -12.364 -20.154 -22.310 0.00 0.00 H +ATOM 1370 HB3 MET A 91 -11.781 -21.026 -21.058 0.00 0.00 H +ATOM 1371 HG2 MET A 91 -12.656 -18.262 -20.903 0.00 0.00 H +ATOM 1372 HG3 MET A 91 -13.532 -19.539 -20.385 0.00 0.00 H +ATOM 1373 HE1 MET A 91 -11.910 -21.413 -18.854 0.00 0.00 H +ATOM 1374 HE2 MET A 91 -11.608 -20.852 -17.350 0.00 0.00 H +ATOM 1375 HE3 MET A 91 -13.117 -20.761 -17.967 0.00 0.00 H +ATOM 1376 N ASP A 92 -9.461 -20.517 -23.859 0.00 0.00 N +ATOM 1377 CA ASP A 92 -8.797 -21.512 -24.699 0.00 0.00 C +ATOM 1378 C ASP A 92 -7.277 -21.374 -24.635 0.00 0.00 C +ATOM 1379 O ASP A 92 -6.564 -22.348 -24.385 0.00 0.00 O +ATOM 1380 CB ASP A 92 -9.301 -21.370 -26.136 0.00 0.00 C +ATOM 1381 CG ASP A 92 -10.801 -21.603 -26.245 0.00 0.00 C +ATOM 1382 OD1 ASP A 92 -11.466 -20.927 -27.063 0.00 0.00 O +ATOM 1383 OD2 ASP A 92 -11.316 -22.471 -25.507 0.00 0.00 O1- +ATOM 1384 H ASP A 92 -9.787 -19.598 -24.211 0.00 0.00 H +ATOM 1385 HA ASP A 92 -9.026 -22.419 -24.324 0.00 0.00 H +ATOM 1386 HB2 ASP A 92 -9.100 -20.450 -26.444 0.00 0.00 H +ATOM 1387 HB3 ASP A 92 -8.834 -22.041 -26.695 0.00 0.00 H +ATOM 1388 N GLN A 93 -6.788 -20.161 -24.870 0.00 0.00 N +ATOM 1389 CA GLN A 93 -5.360 -19.880 -24.803 0.00 0.00 C +ATOM 1390 C GLN A 93 -5.176 -18.927 -23.625 0.00 0.00 C +ATOM 1391 O GLN A 93 -5.284 -17.710 -23.777 0.00 0.00 O +ATOM 1392 CB GLN A 93 -4.884 -19.223 -26.097 0.00 0.00 C +ATOM 1393 CG GLN A 93 -5.088 -20.086 -27.327 0.00 0.00 C +ATOM 1394 CD GLN A 93 -4.578 -19.425 -28.588 0.00 0.00 C +ATOM 1395 NE2 GLN A 93 -3.641 -20.080 -29.262 0.00 0.00 N +ATOM 1396 OE1 GLN A 93 -5.021 -18.337 -28.955 0.00 0.00 O +ATOM 1397 H GLN A 93 -7.503 -19.441 -25.102 0.00 0.00 H +ATOM 1398 HA GLN A 93 -4.887 -20.721 -24.590 0.00 0.00 H +ATOM 1399 HB2 GLN A 93 -5.388 -18.368 -26.228 0.00 0.00 H +ATOM 1400 HB3 GLN A 93 -3.906 -19.022 -26.015 0.00 0.00 H +ATOM 1401 HG2 GLN A 93 -4.600 -20.949 -27.199 0.00 0.00 H +ATOM 1402 HG3 GLN A 93 -6.065 -20.268 -27.434 0.00 0.00 H +ATOM 1403 HE21 GLN A 93 -3.259 -19.703 -30.129 0.00 0.00 H +ATOM 1404 HE22 GLN A 93 -3.311 -20.970 -28.892 0.00 0.00 H +ATOM 1405 N LEU A 94 -4.914 -19.496 -22.452 0.00 0.00 N +ATOM 1406 CA LEU A 94 -4.744 -18.713 -21.232 0.00 0.00 C +ATOM 1407 C LEU A 94 -3.673 -17.652 -21.360 0.00 0.00 C +ATOM 1408 O LEU A 94 -2.546 -17.930 -21.761 0.00 0.00 O +ATOM 1409 CB LEU A 94 -4.414 -19.622 -20.043 0.00 0.00 C +ATOM 1410 CG LEU A 94 -5.471 -20.643 -19.616 0.00 0.00 C +ATOM 1411 CD1 LEU A 94 -4.968 -21.409 -18.401 0.00 0.00 C +ATOM 1412 CD2 LEU A 94 -6.783 -19.941 -19.297 0.00 0.00 C +ATOM 1413 H LEU A 94 -4.842 -20.534 -22.479 0.00 0.00 H +ATOM 1414 HA LEU A 94 -5.626 -18.257 -21.022 0.00 0.00 H +ATOM 1415 HB2 LEU A 94 -3.583 -20.134 -20.273 0.00 0.00 H +ATOM 1416 HB3 LEU A 94 -4.231 -19.035 -19.253 0.00 0.00 H +ATOM 1417 HG LEU A 94 -5.631 -21.277 -20.365 0.00 0.00 H +ATOM 1418 HD11 LEU A 94 -4.119 -21.884 -18.633 0.00 0.00 H +ATOM 1419 HD12 LEU A 94 -5.656 -22.078 -18.118 0.00 0.00 H +ATOM 1420 HD13 LEU A 94 -4.797 -20.771 -17.650 0.00 0.00 H +ATOM 1421 HD21 LEU A 94 -6.641 -19.288 -18.553 0.00 0.00 H +ATOM 1422 HD22 LEU A 94 -7.108 -19.455 -20.108 0.00 0.00 H +ATOM 1423 HD23 LEU A 94 -7.466 -20.617 -19.019 0.00 0.00 H +ATOM 1424 N ASP A 95 -4.045 -16.428 -21.013 0.00 0.00 N +ATOM 1425 CA ASP A 95 -3.137 -15.292 -21.065 0.00 0.00 C +ATOM 1426 C ASP A 95 -2.640 -14.983 -19.653 0.00 0.00 C +ATOM 1427 O ASP A 95 -3.373 -14.421 -18.832 0.00 0.00 O +ATOM 1428 CB ASP A 95 -3.867 -14.074 -21.618 0.00 0.00 C +ATOM 1429 CG ASP A 95 -2.971 -12.862 -21.729 0.00 0.00 C +ATOM 1430 OD1 ASP A 95 -3.494 -11.733 -21.643 0.00 0.00 O +ATOM 1431 OD2 ASP A 95 -1.749 -13.039 -21.913 0.00 0.00 O1- +ATOM 1432 H ASP A 95 -5.039 -16.350 -20.701 0.00 0.00 H +ATOM 1433 HA ASP A 95 -2.339 -15.569 -21.600 0.00 0.00 H +ATOM 1434 HB2 ASP A 95 -4.209 -14.304 -22.523 0.00 0.00 H +ATOM 1435 HB3 ASP A 95 -4.620 -13.861 -21.006 0.00 0.00 H +ATOM 1436 N ASP A 96 -1.397 -15.350 -19.366 0.00 0.00 N +ATOM 1437 CA ASP A 96 -0.841 -15.092 -18.047 0.00 0.00 C +ATOM 1438 C ASP A 96 -0.696 -13.597 -17.765 0.00 0.00 C +ATOM 1439 O ASP A 96 -0.670 -13.179 -16.608 0.00 0.00 O +ATOM 1440 CB ASP A 96 0.498 -15.814 -17.888 0.00 0.00 C +ATOM 1441 CG ASP A 96 1.486 -15.487 -18.994 0.00 0.00 C +ATOM 1442 OD1 ASP A 96 1.090 -14.892 -20.024 0.00 0.00 O +ATOM 1443 OD2 ASP A 96 2.669 -15.848 -18.826 0.00 0.00 O1- +ATOM 1444 H ASP A 96 -0.884 -15.814 -20.129 0.00 0.00 H +ATOM 1445 HA ASP A 96 -1.496 -15.456 -17.367 0.00 0.00 H +ATOM 1446 HB2 ASP A 96 0.893 -15.541 -17.017 0.00 0.00 H +ATOM 1447 HB3 ASP A 96 0.323 -16.793 -17.896 0.00 0.00 H +ATOM 1448 N GLY A 97 -0.619 -12.790 -18.821 0.00 0.00 N +ATOM 1449 CA GLY A 97 -0.513 -11.357 -18.631 0.00 0.00 C +ATOM 1450 C GLY A 97 -1.786 -10.849 -17.972 0.00 0.00 C +ATOM 1451 O GLY A 97 -1.739 -10.104 -16.984 0.00 0.00 O +ATOM 1452 H GLY A 97 -0.641 -13.257 -19.736 0.00 0.00 H +ATOM 1453 HA2 GLY A 97 0.270 -11.149 -18.044 0.00 0.00 H +ATOM 1454 HA3 GLY A 97 -0.394 -10.905 -19.515 0.00 0.00 H +ATOM 1455 N SER A 98 -2.929 -11.255 -18.523 0.00 0.00 N +ATOM 1456 CA SER A 98 -4.230 -10.856 -17.991 0.00 0.00 C +ATOM 1457 C SER A 98 -4.384 -11.365 -16.567 0.00 0.00 C +ATOM 1458 O SER A 98 -4.807 -10.628 -15.686 0.00 0.00 O +ATOM 1459 CB SER A 98 -5.367 -11.413 -18.860 0.00 0.00 C +ATOM 1460 OG SER A 98 -5.370 -10.811 -20.143 0.00 0.00 O +ATOM 1461 H SER A 98 -2.816 -11.872 -19.353 0.00 0.00 H +ATOM 1462 HA SER A 98 -4.262 -9.854 -17.968 0.00 0.00 H +ATOM 1463 HB2 SER A 98 -5.239 -12.394 -18.961 0.00 0.00 H +ATOM 1464 HB3 SER A 98 -6.234 -11.223 -18.409 0.00 0.00 H +ATOM 1465 HG SER A 98 -4.619 -11.182 -20.687 0.00 0.00 H +ATOM 1466 N ALA A 99 -4.030 -12.625 -16.342 0.00 0.00 N +ATOM 1467 CA ALA A 99 -4.132 -13.204 -15.012 0.00 0.00 C +ATOM 1468 C ALA A 99 -3.314 -12.376 -14.019 0.00 0.00 C +ATOM 1469 O ALA A 99 -3.788 -12.060 -12.924 0.00 0.00 O +ATOM 1470 CB ALA A 99 -3.653 -14.651 -15.029 0.00 0.00 C +ATOM 1471 H ALA A 99 -3.687 -13.140 -17.171 0.00 0.00 H +ATOM 1472 HA ALA A 99 -5.092 -13.191 -14.721 0.00 0.00 H +ATOM 1473 HB1 ALA A 99 -4.028 -15.135 -14.239 0.00 0.00 H +ATOM 1474 HB2 ALA A 99 -2.655 -14.672 -14.990 0.00 0.00 H +ATOM 1475 HB3 ALA A 99 -3.963 -15.094 -15.869 0.00 0.00 H +ATOM 1476 N PHE A 100 -2.088 -12.024 -14.410 0.00 0.00 N +ATOM 1477 CA PHE A 100 -1.214 -11.221 -13.566 0.00 0.00 C +ATOM 1478 C PHE A 100 -1.966 -9.980 -13.128 0.00 0.00 C +ATOM 1479 O PHE A 100 -2.052 -9.671 -11.935 0.00 0.00 O +ATOM 1480 CB PHE A 100 0.024 -10.798 -14.353 0.00 0.00 C +ATOM 1481 CG PHE A 100 0.901 -9.784 -13.644 0.00 0.00 C +ATOM 1482 CD1 PHE A 100 2.031 -10.192 -12.946 0.00 0.00 C +ATOM 1483 CD2 PHE A 100 0.628 -8.419 -13.736 0.00 0.00 C +ATOM 1484 CE1 PHE A 100 2.887 -9.261 -12.356 0.00 0.00 C +ATOM 1485 CE2 PHE A 100 1.484 -7.475 -13.145 0.00 0.00 C +ATOM 1486 CZ PHE A 100 2.616 -7.897 -12.457 0.00 0.00 C +ATOM 1487 H PHE A 100 -1.819 -12.368 -15.353 0.00 0.00 H +ATOM 1488 HA PHE A 100 -1.029 -11.756 -12.743 0.00 0.00 H +ATOM 1489 HB2 PHE A 100 0.573 -11.605 -14.519 0.00 0.00 H +ATOM 1490 HB3 PHE A 100 -0.277 -10.390 -15.204 0.00 0.00 H +ATOM 1491 HD1 PHE A 100 2.240 -11.163 -12.862 0.00 0.00 H +ATOM 1492 HD2 PHE A 100 -0.181 -8.106 -14.226 0.00 0.00 H +ATOM 1493 HE1 PHE A 100 3.699 -9.582 -11.857 0.00 0.00 H +ATOM 1494 HE2 PHE A 100 1.266 -6.492 -13.225 0.00 0.00 H +ATOM 1495 HZ PHE A 100 3.231 -7.236 -12.039 0.00 0.00 H +ATOM 1496 N GLU A 101 -2.506 -9.270 -14.111 0.00 0.00 N +ATOM 1497 CA GLU A 101 -3.236 -8.039 -13.867 0.00 0.00 C +ATOM 1498 C GLU A 101 -4.435 -8.219 -12.946 0.00 0.00 C +ATOM 1499 O GLU A 101 -4.721 -7.340 -12.127 0.00 0.00 O +ATOM 1500 CB GLU A 101 -3.655 -7.422 -15.202 0.00 0.00 C +ATOM 1501 CG GLU A 101 -2.449 -7.034 -16.055 0.00 0.00 C +ATOM 1502 CD GLU A 101 -2.826 -6.548 -17.441 0.00 0.00 C +ATOM 1503 OE1 GLU A 101 -3.677 -7.196 -18.088 0.00 0.00 O +ATOM 1504 OE2 GLU A 101 -2.263 -5.526 -17.888 0.00 0.00 O1- +ATOM 1505 H GLU A 101 -2.361 -9.671 -15.064 0.00 0.00 H +ATOM 1506 HA GLU A 101 -2.608 -7.345 -13.465 0.00 0.00 H +ATOM 1507 HB2 GLU A 101 -4.163 -8.091 -15.697 0.00 0.00 H +ATOM 1508 HB3 GLU A 101 -4.157 -6.608 -15.014 0.00 0.00 H +ATOM 1509 HG2 GLU A 101 -1.976 -6.301 -15.599 0.00 0.00 H +ATOM 1510 HG3 GLU A 101 -1.880 -7.830 -16.162 0.00 0.00 H +ATOM 1511 N ILE A 102 -5.129 -9.350 -13.077 0.00 0.00 N +ATOM 1512 CA ILE A 102 -6.280 -9.632 -12.227 0.00 0.00 C +ATOM 1513 C ILE A 102 -5.792 -9.737 -10.784 0.00 0.00 C +ATOM 1514 O ILE A 102 -6.342 -9.103 -9.891 0.00 0.00 O +ATOM 1515 CB ILE A 102 -6.977 -10.954 -12.638 0.00 0.00 C +ATOM 1516 CG1 ILE A 102 -7.636 -10.782 -14.013 0.00 0.00 C +ATOM 1517 CG2 ILE A 102 -8.009 -11.360 -11.585 0.00 0.00 C +ATOM 1518 CD ILE A 102 -8.263 -12.053 -14.569 0.00 0.00 C +ATOM 1519 H ILE A 102 -4.787 -9.990 -13.814 0.00 0.00 H +ATOM 1520 HA ILE A 102 -6.866 -8.830 -12.270 0.00 0.00 H +ATOM 1521 HB ILE A 102 -6.281 -11.652 -12.715 0.00 0.00 H +ATOM 1522 HG12 ILE A 102 -8.343 -10.080 -13.939 0.00 0.00 H +ATOM 1523 HG13 ILE A 102 -6.939 -10.464 -14.656 0.00 0.00 H +ATOM 1524 HG21 ILE A 102 -7.547 -11.462 -10.707 0.00 0.00 H +ATOM 1525 HG22 ILE A 102 -8.423 -12.224 -11.859 0.00 0.00 H +ATOM 1526 HG23 ILE A 102 -8.704 -10.648 -11.527 0.00 0.00 H +ATOM 1527 HD11 ILE A 102 -7.557 -12.751 -14.665 0.00 0.00 H +ATOM 1528 HD12 ILE A 102 -8.667 -11.856 -15.459 0.00 0.00 H +ATOM 1529 HD13 ILE A 102 -8.969 -12.371 -13.940 0.00 0.00 H +ATOM 1530 N GLY A 103 -4.751 -10.532 -10.563 0.00 0.00 N +ATOM 1531 CA GLY A 103 -4.214 -10.677 -9.223 0.00 0.00 C +ATOM 1532 C GLY A 103 -3.754 -9.345 -8.653 0.00 0.00 C +ATOM 1533 O GLY A 103 -3.967 -9.045 -7.473 0.00 0.00 O +ATOM 1534 H GLY A 103 -4.378 -11.014 -11.393 0.00 0.00 H +ATOM 1535 HA2 GLY A 103 -4.921 -11.072 -8.616 0.00 0.00 H +ATOM 1536 HA3 GLY A 103 -3.433 -11.319 -9.239 0.00 0.00 H +ATOM 1537 N PHE A 104 -3.129 -8.539 -9.508 0.00 0.00 N +ATOM 1538 CA PHE A 104 -2.621 -7.234 -9.115 0.00 0.00 C +ATOM 1539 C PHE A 104 -3.777 -6.355 -8.639 0.00 0.00 C +ATOM 1540 O PHE A 104 -3.707 -5.759 -7.565 0.00 0.00 O +ATOM 1541 CB PHE A 104 -1.919 -6.560 -10.300 0.00 0.00 C +ATOM 1542 CG PHE A 104 -0.966 -5.458 -9.902 0.00 0.00 C +ATOM 1543 CD1 PHE A 104 0.391 -5.712 -9.769 0.00 0.00 C +ATOM 1544 CD2 PHE A 104 -1.431 -4.173 -9.654 0.00 0.00 C +ATOM 1545 CE1 PHE A 104 1.273 -4.698 -9.396 0.00 0.00 C +ATOM 1546 CE2 PHE A 104 -0.556 -3.157 -9.279 0.00 0.00 C +ATOM 1547 CZ PHE A 104 0.797 -3.420 -9.150 0.00 0.00 C +ATOM 1548 H PHE A 104 -3.037 -8.923 -10.474 0.00 0.00 H +ATOM 1549 HA PHE A 104 -2.023 -7.374 -8.324 0.00 0.00 H +ATOM 1550 HB2 PHE A 104 -1.401 -7.252 -10.778 0.00 0.00 H +ATOM 1551 HB3 PHE A 104 -2.615 -6.165 -10.879 0.00 0.00 H +ATOM 1552 HD1 PHE A 104 0.747 -6.625 -9.941 0.00 0.00 H +ATOM 1553 HD2 PHE A 104 -2.407 -3.973 -9.746 0.00 0.00 H +ATOM 1554 HE1 PHE A 104 2.254 -4.906 -9.307 0.00 0.00 H +ATOM 1555 HE2 PHE A 104 -0.919 -2.228 -9.101 0.00 0.00 H +ATOM 1556 HZ PHE A 104 1.430 -2.696 -8.882 0.00 0.00 H +ATOM 1557 N MET A 105 -4.841 -6.293 -9.437 0.00 0.00 N +ATOM 1558 CA MET A 105 -6.005 -5.470 -9.114 0.00 0.00 C +ATOM 1559 C MET A 105 -6.709 -5.897 -7.830 0.00 0.00 C +ATOM 1560 O MET A 105 -7.155 -5.047 -7.053 0.00 0.00 O +ATOM 1561 CB MET A 105 -7.002 -5.471 -10.282 0.00 0.00 C +ATOM 1562 CG MET A 105 -6.442 -4.855 -11.563 0.00 0.00 C +ATOM 1563 SD MET A 105 -7.698 -4.362 -12.777 0.00 0.00 S +ATOM 1564 CE MET A 105 -8.276 -2.847 -12.079 0.00 0.00 C +ATOM 1565 H MET A 105 -4.773 -6.873 -10.298 0.00 0.00 H +ATOM 1566 HA MET A 105 -5.687 -4.513 -8.991 0.00 0.00 H +ATOM 1567 HB2 MET A 105 -7.273 -6.419 -10.478 0.00 0.00 H +ATOM 1568 HB3 MET A 105 -7.820 -4.952 -10.012 0.00 0.00 H +ATOM 1569 HG2 MET A 105 -5.855 -4.046 -11.301 0.00 0.00 H +ATOM 1570 HG3 MET A 105 -5.779 -5.528 -11.982 0.00 0.00 H +ATOM 1571 HE1 MET A 105 -8.929 -3.032 -11.337 0.00 0.00 H +ATOM 1572 HE2 MET A 105 -7.506 -2.319 -11.705 0.00 0.00 H +ATOM 1573 HE3 MET A 105 -8.735 -2.293 -12.781 0.00 0.00 H +ATOM 1574 N ARG A 106 -6.803 -7.205 -7.607 0.00 0.00 N +ATOM 1575 CA ARG A 106 -7.452 -7.720 -6.408 0.00 0.00 C +ATOM 1576 C ARG A 106 -6.621 -7.419 -5.165 0.00 0.00 C +ATOM 1577 O ARG A 106 -7.166 -7.158 -4.095 0.00 0.00 O +ATOM 1578 CB ARG A 106 -7.700 -9.231 -6.532 0.00 0.00 C +ATOM 1579 CG ARG A 106 -8.711 -9.592 -7.616 0.00 0.00 C +ATOM 1580 CD ARG A 106 -10.058 -8.890 -7.371 0.00 0.00 C +ATOM 1581 NE ARG A 106 -10.717 -9.371 -6.156 0.00 0.00 N +ATOM 1582 CZ ARG A 106 -11.258 -8.579 -5.233 0.00 0.00 C +ATOM 1583 NH1 ARG A 106 -11.216 -7.258 -5.378 0.00 0.00 N1+ +ATOM 1584 NH2 ARG A 106 -11.852 -9.107 -4.169 0.00 0.00 N +ATOM 1585 H ARG A 106 -6.387 -7.806 -8.339 0.00 0.00 H +ATOM 1586 HA ARG A 106 -8.351 -7.277 -6.308 0.00 0.00 H +ATOM 1587 HB2 ARG A 106 -6.839 -9.669 -6.755 0.00 0.00 H +ATOM 1588 HB3 ARG A 106 -8.048 -9.560 -5.664 0.00 0.00 H +ATOM 1589 HG2 ARG A 106 -8.372 -9.299 -8.501 0.00 0.00 H +ATOM 1590 HG3 ARG A 106 -8.874 -10.571 -7.609 0.00 0.00 H +ATOM 1591 HD2 ARG A 106 -9.880 -7.915 -7.289 0.00 0.00 H +ATOM 1592 HD3 ARG A 106 -10.639 -9.070 -8.158 0.00 0.00 H +ATOM 1593 HE ARG A 106 -10.764 -10.365 -6.009 0.00 0.00 H +ATOM 1594 HH11 ARG A 106 -10.799 -6.852 -6.184 0.00 0.00 H +ATOM 1595 HH12 ARG A 106 -11.613 -6.670 -4.662 0.00 0.00 H +ATOM 1596 HH21 ARG A 106 -11.909 -10.104 -4.073 0.00 0.00 H +ATOM 1597 HH22 ARG A 106 -12.242 -8.519 -3.467 0.00 0.00 H +ATOM 1598 N ALA A 107 -5.301 -7.463 -5.308 0.00 0.00 N +ATOM 1599 CA ALA A 107 -4.415 -7.169 -4.192 0.00 0.00 C +ATOM 1600 C ALA A 107 -4.623 -5.703 -3.822 0.00 0.00 C +ATOM 1601 O ALA A 107 -4.355 -5.289 -2.698 0.00 0.00 O +ATOM 1602 CB ALA A 107 -2.962 -7.424 -4.586 0.00 0.00 C +ATOM 1603 H ALA A 107 -4.970 -7.717 -6.255 0.00 0.00 H +ATOM 1604 HA ALA A 107 -4.670 -7.732 -3.415 0.00 0.00 H +ATOM 1605 HB1 ALA A 107 -2.471 -7.815 -3.809 0.00 0.00 H +ATOM 1606 HB2 ALA A 107 -2.534 -6.561 -4.851 0.00 0.00 H +ATOM 1607 HB3 ALA A 107 -2.934 -8.061 -5.355 0.00 0.00 H +ATOM 1608 N MET A 108 -5.100 -4.918 -4.784 0.00 0.00 N +ATOM 1609 CA MET A 108 -5.379 -3.503 -4.545 0.00 0.00 C +ATOM 1610 C MET A 108 -6.834 -3.350 -4.084 0.00 0.00 C +ATOM 1611 O MET A 108 -7.322 -2.238 -3.899 0.00 0.00 O +ATOM 1612 CB MET A 108 -5.155 -2.691 -5.822 0.00 0.00 C +ATOM 1613 CG MET A 108 -3.702 -2.583 -6.263 0.00 0.00 C +ATOM 1614 SD MET A 108 -3.538 -1.606 -7.788 0.00 0.00 S +ATOM 1615 CE MET A 108 -3.307 0.040 -7.140 0.00 0.00 C +ATOM 1616 H MET A 108 -5.253 -5.385 -5.696 0.00 0.00 H +ATOM 1617 HA MET A 108 -4.788 -3.186 -3.806 0.00 0.00 H +ATOM 1618 HB2 MET A 108 -5.685 -3.112 -6.574 0.00 0.00 H +ATOM 1619 HB3 MET A 108 -5.514 -1.755 -5.682 0.00 0.00 H +ATOM 1620 HG2 MET A 108 -3.161 -2.161 -5.511 0.00 0.00 H +ATOM 1621 HG3 MET A 108 -3.328 -3.520 -6.400 0.00 0.00 H +ATOM 1622 HE1 MET A 108 -2.562 0.497 -7.631 0.00 0.00 H +ATOM 1623 HE2 MET A 108 -4.150 0.571 -7.254 0.00 0.00 H +ATOM 1624 HE3 MET A 108 -3.078 -0.008 -6.165 0.00 0.00 H +ATOM 1625 N HIE A 109 -7.516 -4.481 -3.916 0.00 0.00 N +ATOM 1626 CA HIE A 109 -8.917 -4.516 -3.484 0.00 0.00 C +ATOM 1627 C HIE A 109 -9.903 -3.958 -4.500 0.00 0.00 C +ATOM 1628 O HIE A 109 -11.043 -3.643 -4.148 0.00 0.00 O +ATOM 1629 CB HIE A 109 -9.096 -3.766 -2.161 0.00 0.00 C +ATOM 1630 CG HIE A 109 -8.442 -4.436 -0.995 0.00 0.00 C +ATOM 1631 CD2 HIE A 109 -8.710 -5.612 -0.381 0.00 0.00 C +ATOM 1632 ND1 HIE A 109 -7.362 -3.893 -0.333 0.00 0.00 N +ATOM 1633 CE1 HIE A 109 -6.994 -4.707 0.639 0.00 0.00 C +ATOM 1634 NE2 HIE A 109 -7.794 -5.757 0.631 0.00 0.00 N +ATOM 1635 H HIE A 109 -6.966 -5.349 -4.119 0.00 0.00 H +ATOM 1636 HA HIE A 109 -9.165 -5.489 -3.301 0.00 0.00 H +ATOM 1637 HB2 HIE A 109 -8.708 -2.842 -2.255 0.00 0.00 H +ATOM 1638 HB3 HIE A 109 -10.080 -3.680 -1.966 0.00 0.00 H +ATOM 1639 HD2 HIE A 109 -9.434 -6.253 -0.618 0.00 0.00 H +ATOM 1640 HE1 HIE A 109 -6.239 -4.556 1.272 0.00 0.00 H +ATOM 1641 HE2 HIE A 109 -7.742 -6.534 1.262 0.00 0.00 H +ATOM 1642 N LYS A 110 -9.476 -3.840 -5.754 0.00 0.00 N +ATOM 1643 CA LYS A 110 -10.347 -3.313 -6.804 0.00 0.00 C +ATOM 1644 C LYS A 110 -11.226 -4.412 -7.391 0.00 0.00 C +ATOM 1645 O LYS A 110 -10.849 -5.581 -7.398 0.00 0.00 O +ATOM 1646 CB LYS A 110 -9.512 -2.676 -7.918 0.00 0.00 C +ATOM 1647 CG LYS A 110 -8.667 -1.508 -7.433 0.00 0.00 C +ATOM 1648 CD LYS A 110 -7.952 -0.802 -8.564 0.00 0.00 C +ATOM 1649 CE LYS A 110 -7.251 0.444 -8.051 0.00 0.00 C +ATOM 1650 NZ LYS A 110 -6.805 1.317 -9.152 0.00 0.00 N1+ +ATOM 1651 H LYS A 110 -8.501 -4.145 -5.918 0.00 0.00 H +ATOM 1652 HA LYS A 110 -10.940 -2.602 -6.407 0.00 0.00 H +ATOM 1653 HB2 LYS A 110 -8.905 -3.370 -8.288 0.00 0.00 H +ATOM 1654 HB3 LYS A 110 -10.132 -2.345 -8.621 0.00 0.00 H +ATOM 1655 HG2 LYS A 110 -9.264 -0.850 -6.962 0.00 0.00 H +ATOM 1656 HG3 LYS A 110 -7.986 -1.850 -6.778 0.00 0.00 H +ATOM 1657 HD2 LYS A 110 -7.272 -1.412 -8.949 0.00 0.00 H +ATOM 1658 HD3 LYS A 110 -8.614 -0.532 -9.250 0.00 0.00 H +ATOM 1659 HE2 LYS A 110 -7.886 0.950 -7.458 0.00 0.00 H +ATOM 1660 HE3 LYS A 110 -6.456 0.164 -7.502 0.00 0.00 H +ATOM 1661 HZ1 LYS A 110 -6.280 2.086 -8.783 0.00 0.00 H +ATOM 1662 HZ2 LYS A 110 -7.601 1.670 -9.648 0.00 0.00 H +ATOM 1663 HZ3 LYS A 110 -6.227 0.797 -9.784 0.00 0.00 H +ATOM 1664 N PRO A 111 -12.422 -4.053 -7.875 0.00 0.00 N +ATOM 1665 CA PRO A 111 -13.301 -5.073 -8.454 0.00 0.00 C +ATOM 1666 C PRO A 111 -12.787 -5.519 -9.824 0.00 0.00 C +ATOM 1667 O PRO A 111 -12.182 -4.731 -10.549 0.00 0.00 O +ATOM 1668 CB PRO A 111 -14.643 -4.356 -8.543 0.00 0.00 C +ATOM 1669 CG PRO A 111 -14.240 -2.955 -8.836 0.00 0.00 C +ATOM 1670 CD PRO A 111 -13.080 -2.736 -7.874 0.00 0.00 C +ATOM 1671 HA PRO A 111 -13.392 -5.860 -7.835 0.00 0.00 H +ATOM 1672 HB2 PRO A 111 -15.198 -4.733 -9.280 0.00 0.00 H +ATOM 1673 HB3 PRO A 111 -15.136 -4.417 -7.680 0.00 0.00 H +ATOM 1674 HG2 PRO A 111 -13.935 -2.858 -9.775 0.00 0.00 H +ATOM 1675 HG3 PRO A 111 -14.978 -2.321 -8.640 0.00 0.00 H +ATOM 1676 HD2 PRO A 111 -12.465 -2.032 -8.211 0.00 0.00 H +ATOM 1677 HD3 PRO A 111 -13.409 -2.504 -6.965 0.00 0.00 H +ATOM 1678 N VAL A 112 -13.027 -6.783 -10.158 0.00 0.00 N +ATOM 1679 CA VAL A 112 -12.605 -7.355 -11.433 0.00 0.00 C +ATOM 1680 C VAL A 112 -13.765 -8.088 -12.111 0.00 0.00 C +ATOM 1681 O VAL A 112 -14.291 -9.064 -11.581 0.00 0.00 O +ATOM 1682 CB VAL A 112 -11.439 -8.360 -11.242 0.00 0.00 C +ATOM 1683 CG1 VAL A 112 -11.212 -9.155 -12.519 0.00 0.00 C +ATOM 1684 CG2 VAL A 112 -10.164 -7.618 -10.849 0.00 0.00 C +ATOM 1685 H VAL A 112 -13.542 -7.331 -9.432 0.00 0.00 H +ATOM 1686 HA VAL A 112 -12.321 -6.603 -12.037 0.00 0.00 H +ATOM 1687 HB VAL A 112 -11.715 -9.005 -10.539 0.00 0.00 H +ATOM 1688 HG11 VAL A 112 -10.427 -8.779 -13.012 0.00 0.00 H +ATOM 1689 HG12 VAL A 112 -11.034 -10.112 -12.290 0.00 0.00 H +ATOM 1690 HG13 VAL A 112 -12.026 -9.098 -13.097 0.00 0.00 H +ATOM 1691 HG21 VAL A 112 -10.125 -7.538 -9.854 0.00 0.00 H +ATOM 1692 HG22 VAL A 112 -10.174 -6.708 -11.262 0.00 0.00 H +ATOM 1693 HG23 VAL A 112 -9.372 -8.130 -11.178 0.00 0.00 H +ATOM 1694 N ILE A 113 -14.161 -7.598 -13.280 0.00 0.00 N +ATOM 1695 CA ILE A 113 -15.233 -8.211 -14.050 0.00 0.00 C +ATOM 1696 C ILE A 113 -14.586 -9.161 -15.056 0.00 0.00 C +ATOM 1697 O ILE A 113 -13.850 -8.728 -15.939 0.00 0.00 O +ATOM 1698 CB ILE A 113 -16.059 -7.146 -14.821 0.00 0.00 C +ATOM 1699 CG1 ILE A 113 -16.926 -6.332 -13.851 0.00 0.00 C +ATOM 1700 CG2 ILE A 113 -16.955 -7.827 -15.854 0.00 0.00 C +ATOM 1701 CD ILE A 113 -16.152 -5.560 -12.802 0.00 0.00 C +ATOM 1702 H ILE A 113 -13.645 -6.749 -13.592 0.00 0.00 H +ATOM 1703 HA ILE A 113 -15.748 -8.777 -13.418 0.00 0.00 H +ATOM 1704 HB ILE A 113 -15.419 -6.526 -15.259 0.00 0.00 H +ATOM 1705 HG12 ILE A 113 -17.477 -5.689 -14.387 0.00 0.00 H +ATOM 1706 HG13 ILE A 113 -17.551 -6.965 -13.387 0.00 0.00 H +ATOM 1707 HG21 ILE A 113 -16.382 -8.353 -16.479 0.00 0.00 H +ATOM 1708 HG22 ILE A 113 -17.457 -7.126 -16.355 0.00 0.00 H +ATOM 1709 HG23 ILE A 113 -17.590 -8.431 -15.379 0.00 0.00 H +ATOM 1710 HD11 ILE A 113 -15.620 -6.198 -12.248 0.00 0.00 H +ATOM 1711 HD12 ILE A 113 -16.792 -5.063 -12.219 0.00 0.00 H +ATOM 1712 HD13 ILE A 113 -15.538 -4.914 -13.253 0.00 0.00 H +ATOM 1713 N LEU A 114 -14.834 -10.456 -14.903 0.00 0.00 N +ATOM 1714 CA LEU A 114 -14.273 -11.437 -15.821 0.00 0.00 C +ATOM 1715 C LEU A 114 -15.250 -11.683 -16.970 0.00 0.00 C +ATOM 1716 O LEU A 114 -16.412 -11.997 -16.735 0.00 0.00 O +ATOM 1717 CB LEU A 114 -14.012 -12.752 -15.090 0.00 0.00 C +ATOM 1718 CG LEU A 114 -13.203 -13.780 -15.881 0.00 0.00 C +ATOM 1719 CD1 LEU A 114 -11.781 -13.271 -16.057 0.00 0.00 C +ATOM 1720 CD2 LEU A 114 -13.209 -15.108 -15.154 0.00 0.00 C +ATOM 1721 H LEU A 114 -15.440 -10.697 -14.102 0.00 0.00 H +ATOM 1722 HA LEU A 114 -13.422 -11.073 -16.204 0.00 0.00 H +ATOM 1723 HB2 LEU A 114 -13.504 -12.548 -14.263 0.00 0.00 H +ATOM 1724 HB3 LEU A 114 -14.887 -13.163 -14.876 0.00 0.00 H +ATOM 1725 HG LEU A 114 -13.623 -13.907 -16.773 0.00 0.00 H +ATOM 1726 HD11 LEU A 114 -11.795 -12.402 -16.554 0.00 0.00 H +ATOM 1727 HD12 LEU A 114 -11.247 -13.941 -16.574 0.00 0.00 H +ATOM 1728 HD13 LEU A 114 -11.361 -13.133 -15.159 0.00 0.00 H +ATOM 1729 HD21 LEU A 114 -12.802 -14.999 -14.245 0.00 0.00 H +ATOM 1730 HD22 LEU A 114 -14.150 -15.436 -15.056 0.00 0.00 H +ATOM 1731 HD23 LEU A 114 -12.679 -15.781 -15.673 0.00 0.00 H +ATOM 1732 N VAL A 115 -14.784 -11.520 -18.204 0.00 0.00 N +ATOM 1733 CA VAL A 115 -15.619 -11.746 -19.383 0.00 0.00 C +ATOM 1734 C VAL A 115 -14.984 -12.885 -20.172 0.00 0.00 C +ATOM 1735 O VAL A 115 -14.297 -12.653 -21.164 0.00 0.00 O +ATOM 1736 CB VAL A 115 -15.691 -10.494 -20.281 0.00 0.00 C +ATOM 1737 CG1 VAL A 115 -16.628 -10.749 -21.459 0.00 0.00 C +ATOM 1738 CG2 VAL A 115 -16.176 -9.309 -19.478 0.00 0.00 C +ATOM 1739 H VAL A 115 -13.789 -11.222 -18.259 0.00 0.00 H +ATOM 1740 HA VAL A 115 -16.515 -12.043 -19.078 0.00 0.00 H +ATOM 1741 HB VAL A 115 -14.786 -10.340 -20.659 0.00 0.00 H +ATOM 1742 HG11 VAL A 115 -16.091 -10.836 -22.297 0.00 0.00 H +ATOM 1743 HG12 VAL A 115 -17.139 -11.593 -21.300 0.00 0.00 H +ATOM 1744 HG13 VAL A 115 -17.265 -9.984 -21.548 0.00 0.00 H +ATOM 1745 HG21 VAL A 115 -15.987 -9.462 -18.506 0.00 0.00 H +ATOM 1746 HG22 VAL A 115 -17.162 -9.195 -19.611 0.00 0.00 H +ATOM 1747 HG23 VAL A 115 -15.702 -8.481 -19.782 0.00 0.00 H +ATOM 1748 N PRO A 116 -15.205 -14.136 -19.732 0.00 0.00 N +ATOM 1749 CA PRO A 116 -14.648 -15.324 -20.386 0.00 0.00 C +ATOM 1750 C PRO A 116 -15.170 -15.641 -21.785 0.00 0.00 C +ATOM 1751 O PRO A 116 -16.340 -15.418 -22.097 0.00 0.00 O +ATOM 1752 CB PRO A 116 -14.953 -16.439 -19.387 0.00 0.00 C +ATOM 1753 CG PRO A 116 -16.254 -15.993 -18.786 0.00 0.00 C +ATOM 1754 CD PRO A 116 -16.020 -14.516 -18.561 0.00 0.00 C +ATOM 1755 HA PRO A 116 -13.617 -15.268 -20.397 0.00 0.00 H +ATOM 1756 HB2 PRO A 116 -15.058 -17.313 -19.851 0.00 0.00 H +ATOM 1757 HB3 PRO A 116 -14.244 -16.499 -18.693 0.00 0.00 H +ATOM 1758 HG2 PRO A 116 -17.002 -16.141 -19.420 0.00 0.00 H +ATOM 1759 HG3 PRO A 116 -16.421 -16.461 -17.928 0.00 0.00 H +ATOM 1760 HD2 PRO A 116 -16.878 -14.010 -18.551 0.00 0.00 H +ATOM 1761 HD3 PRO A 116 -15.518 -14.352 -17.715 0.00 0.00 H +ATOM 1762 N PHE A 117 -14.271 -16.160 -22.617 0.00 0.00 N +ATOM 1763 CA PHE A 117 -14.584 -16.553 -23.986 0.00 0.00 C +ATOM 1764 C PHE A 117 -14.004 -17.944 -24.229 0.00 0.00 C +ATOM 1765 O PHE A 117 -12.885 -18.250 -23.803 0.00 0.00 O +ATOM 1766 CB PHE A 117 -13.971 -15.577 -24.992 0.00 0.00 C +ATOM 1767 CG PHE A 117 -14.614 -14.221 -25.000 0.00 0.00 C +ATOM 1768 CD1 PHE A 117 -15.701 -13.957 -25.828 0.00 0.00 C +ATOM 1769 CD2 PHE A 117 -14.130 -13.205 -24.180 0.00 0.00 C +ATOM 1770 CE1 PHE A 117 -16.297 -12.697 -25.843 0.00 0.00 C +ATOM 1771 CE2 PHE A 117 -14.715 -11.947 -24.184 0.00 0.00 C +ATOM 1772 CZ PHE A 117 -15.802 -11.689 -25.017 0.00 0.00 C +ATOM 1773 H PHE A 117 -13.313 -16.263 -22.202 0.00 0.00 H +ATOM 1774 HA PHE A 117 -15.575 -16.640 -24.048 0.00 0.00 H +ATOM 1775 HB2 PHE A 117 -13.016 -15.463 -24.758 0.00 0.00 H +ATOM 1776 HB3 PHE A 117 -14.073 -15.970 -25.895 0.00 0.00 H +ATOM 1777 HD1 PHE A 117 -16.062 -14.673 -26.417 0.00 0.00 H +ATOM 1778 HD2 PHE A 117 -13.350 -13.387 -23.580 0.00 0.00 H +ATOM 1779 HE1 PHE A 117 -17.077 -12.523 -26.449 0.00 0.00 H +ATOM 1780 HE2 PHE A 117 -14.350 -11.220 -23.583 0.00 0.00 H +ATOM 1781 HZ PHE A 117 -16.228 -10.787 -25.025 0.00 0.00 H +ATOM 1782 N THR A 118 -14.777 -18.780 -24.913 0.00 0.00 N +ATOM 1783 CA THR A 118 -14.360 -20.138 -25.236 0.00 0.00 C +ATOM 1784 C THR A 118 -14.962 -20.506 -26.582 0.00 0.00 C +ATOM 1785 O THR A 118 -16.135 -20.248 -26.830 0.00 0.00 O +ATOM 1786 CB THR A 118 -14.873 -21.146 -24.195 0.00 0.00 C +ATOM 1787 CG2 THR A 118 -14.344 -22.537 -24.503 0.00 0.00 C +ATOM 1788 OG1 THR A 118 -14.438 -20.750 -22.889 0.00 0.00 O +ATOM 1789 H THR A 118 -15.700 -18.383 -25.196 0.00 0.00 H +ATOM 1790 HA THR A 118 -13.367 -20.157 -25.317 0.00 0.00 H +ATOM 1791 HB THR A 118 -15.893 -21.141 -24.206 0.00 0.00 H +ATOM 1792 HG1 THR A 118 -13.889 -19.909 -22.943 0.00 0.00 H +ATOM 1793 HG21 THR A 118 -14.879 -22.949 -25.245 0.00 0.00 H +ATOM 1794 HG22 THR A 118 -14.414 -23.117 -23.687 0.00 0.00 H +ATOM 1795 HG23 THR A 118 -13.382 -22.482 -24.784 0.00 0.00 H +ATOM 1796 N GLU A 119 -14.160 -21.097 -27.457 0.00 0.00 N +ATOM 1797 CA GLU A 119 -14.666 -21.496 -28.759 0.00 0.00 C +ATOM 1798 C GLU A 119 -14.824 -23.001 -28.745 0.00 0.00 C +ATOM 1799 O GLU A 119 -15.132 -23.615 -29.755 0.00 0.00 O +ATOM 1800 CB GLU A 119 -13.702 -21.066 -29.862 0.00 0.00 C +ATOM 1801 CG GLU A 119 -13.412 -19.578 -29.847 0.00 0.00 C +ATOM 1802 CD GLU A 119 -12.655 -19.114 -31.073 0.00 0.00 C +ATOM 1803 OE1 GLU A 119 -11.644 -19.758 -31.430 0.00 0.00 O +ATOM 1804 OE2 GLU A 119 -13.069 -18.098 -31.674 0.00 0.00 O1- +ATOM 1805 H GLU A 119 -13.190 -21.241 -27.144 0.00 0.00 H +ATOM 1806 HA GLU A 119 -15.547 -21.065 -28.928 0.00 0.00 H +ATOM 1807 HB2 GLU A 119 -12.854 -21.538 -29.720 0.00 0.00 H +ATOM 1808 HB3 GLU A 119 -14.116 -21.282 -30.724 0.00 0.00 H +ATOM 1809 HG2 GLU A 119 -14.269 -19.096 -29.826 0.00 0.00 H +ATOM 1810 HG3 GLU A 119 -12.855 -19.378 -29.061 0.00 0.00 H +ATOM 1811 N HIE A 120 -14.614 -23.588 -27.574 0.00 0.00 N +ATOM 1812 CA HIE A 120 -14.731 -25.027 -27.404 0.00 0.00 C +ATOM 1813 C HIE A 120 -15.742 -25.356 -26.312 0.00 0.00 C +ATOM 1814 O HIE A 120 -15.378 -25.796 -25.220 0.00 0.00 O +ATOM 1815 CB HIE A 120 -13.367 -25.621 -27.051 0.00 0.00 C +ATOM 1816 CG HIE A 120 -12.344 -25.454 -28.130 0.00 0.00 C +ATOM 1817 CD2 HIE A 120 -11.477 -26.334 -28.682 0.00 0.00 C +ATOM 1818 ND1 HIE A 120 -12.128 -24.251 -28.769 0.00 0.00 N +ATOM 1819 CE1 HIE A 120 -11.172 -24.399 -29.668 0.00 0.00 C +ATOM 1820 NE2 HIE A 120 -10.760 -25.653 -29.636 0.00 0.00 N +ATOM 1821 H HIE A 120 -14.362 -22.938 -26.801 0.00 0.00 H +ATOM 1822 HA HIE A 120 -15.059 -25.427 -28.266 0.00 0.00 H +ATOM 1823 HB2 HIE A 120 -13.023 -25.177 -26.217 0.00 0.00 H +ATOM 1824 HB3 HIE A 120 -13.476 -26.604 -26.868 0.00 0.00 H +ATOM 1825 HD2 HIE A 120 -11.376 -27.296 -28.444 0.00 0.00 H +ATOM 1826 HE1 HIE A 120 -10.821 -23.686 -30.270 0.00 0.00 H +ATOM 1827 HE2 HIE A 120 -10.041 -26.045 -30.213 0.00 0.00 H +ATOM 1828 N PRO A 121 -17.034 -25.139 -26.595 0.00 0.00 N +ATOM 1829 CA PRO A 121 -18.085 -25.426 -25.616 0.00 0.00 C +ATOM 1830 C PRO A 121 -18.064 -26.899 -25.206 0.00 0.00 C +ATOM 1831 O PRO A 121 -18.497 -27.259 -24.110 0.00 0.00 O +ATOM 1832 CB PRO A 121 -19.359 -25.054 -26.365 0.00 0.00 C +ATOM 1833 CG PRO A 121 -18.906 -23.959 -27.276 0.00 0.00 C +ATOM 1834 CD PRO A 121 -17.598 -24.499 -27.795 0.00 0.00 C +ATOM 1835 HA PRO A 121 -17.995 -24.831 -24.809 0.00 0.00 H +ATOM 1836 HB2 PRO A 121 -19.706 -25.831 -26.886 0.00 0.00 H +ATOM 1837 HB3 PRO A 121 -20.061 -24.728 -25.736 0.00 0.00 H +ATOM 1838 HG2 PRO A 121 -19.554 -23.825 -28.015 0.00 0.00 H +ATOM 1839 HG3 PRO A 121 -18.768 -23.116 -26.771 0.00 0.00 H +ATOM 1840 HD2 PRO A 121 -17.741 -25.169 -28.516 0.00 0.00 H +ATOM 1841 HD3 PRO A 121 -17.004 -23.768 -28.117 0.00 0.00 H +ATOM 1842 N GLU A 122 -17.548 -27.739 -26.098 0.00 0.00 N +ATOM 1843 CA GLU A 122 -17.467 -29.177 -25.865 0.00 0.00 C +ATOM 1844 C GLU A 122 -16.688 -29.551 -24.606 0.00 0.00 C +ATOM 1845 O GLU A 122 -16.938 -30.594 -24.005 0.00 0.00 O +ATOM 1846 CB GLU A 122 -16.841 -29.858 -27.074 0.00 0.00 C +ATOM 1847 CG GLU A 122 -17.537 -29.746 -28.422 0.00 0.00 C +ATOM 1848 CD GLU A 122 -16.886 -30.429 -29.579 0.00 0.00 C +ATOM 1849 OE1 GLU A 122 -15.840 -31.062 -29.492 0.00 0.00 O +ATOM 1850 OE2 GLU A 122 -17.516 -30.274 -30.643 0.00 0.00 O1- +ATOM 1851 H GLU A 122 -17.208 -27.284 -26.974 0.00 0.00 H +ATOM 1852 HA GLU A 122 -18.408 -29.563 -25.802 0.00 0.00 H +ATOM 1853 HB2 GLU A 122 -15.916 -29.480 -27.188 0.00 0.00 H +ATOM 1854 HB3 GLU A 122 -16.763 -30.838 -26.863 0.00 0.00 H +ATOM 1855 HG2 GLU A 122 -18.458 -30.128 -28.318 0.00 0.00 H +ATOM 1856 HG3 GLU A 122 -17.612 -28.771 -28.644 0.00 0.00 H +ATOM 1857 N LYS A 123 -15.745 -28.703 -24.206 0.00 0.00 N +ATOM 1858 CA LYS A 123 -14.935 -28.985 -23.025 0.00 0.00 C +ATOM 1859 C LYS A 123 -15.579 -28.521 -21.720 0.00 0.00 C +ATOM 1860 O LYS A 123 -16.252 -27.488 -21.671 0.00 0.00 O +ATOM 1861 CB LYS A 123 -13.549 -28.358 -23.184 0.00 0.00 C +ATOM 1862 CG LYS A 123 -12.804 -28.873 -24.404 0.00 0.00 C +ATOM 1863 CD LYS A 123 -11.349 -28.444 -24.405 0.00 0.00 C +ATOM 1864 CE LYS A 123 -10.603 -29.094 -25.558 0.00 0.00 C +ATOM 1865 NZ LYS A 123 -9.145 -28.799 -25.536 0.00 0.00 N1+ +ATOM 1866 H LYS A 123 -15.640 -27.855 -24.786 0.00 0.00 H +ATOM 1867 HA LYS A 123 -14.781 -29.989 -22.968 0.00 0.00 H +ATOM 1868 HB2 LYS A 123 -13.660 -27.375 -23.275 0.00 0.00 H +ATOM 1869 HB3 LYS A 123 -13.015 -28.574 -22.374 0.00 0.00 H +ATOM 1870 HG2 LYS A 123 -12.847 -29.875 -24.413 0.00 0.00 H +ATOM 1871 HG3 LYS A 123 -13.248 -28.520 -25.231 0.00 0.00 H +ATOM 1872 HD2 LYS A 123 -11.302 -27.460 -24.512 0.00 0.00 H +ATOM 1873 HD3 LYS A 123 -10.927 -28.728 -23.554 0.00 0.00 H +ATOM 1874 HE2 LYS A 123 -10.738 -30.091 -25.512 0.00 0.00 H +ATOM 1875 HE3 LYS A 123 -10.993 -28.763 -26.426 0.00 0.00 H +ATOM 1876 HZ1 LYS A 123 -9.007 -27.819 -25.394 0.00 0.00 H +ATOM 1877 HZ2 LYS A 123 -8.738 -29.071 -26.408 0.00 0.00 H +ATOM 1878 HZ3 LYS A 123 -8.714 -29.309 -24.792 0.00 0.00 H +ATOM 1879 N GLU A 124 -15.370 -29.304 -20.665 0.00 0.00 N +ATOM 1880 CA GLU A 124 -15.929 -28.998 -19.353 0.00 0.00 C +ATOM 1881 C GLU A 124 -15.500 -27.617 -18.865 0.00 0.00 C +ATOM 1882 O GLU A 124 -14.307 -27.320 -18.779 0.00 0.00 O +ATOM 1883 CB GLU A 124 -15.505 -30.064 -18.347 0.00 0.00 C +ATOM 1884 CG GLU A 124 -15.919 -31.507 -18.594 0.00 0.00 C +ATOM 1885 CD GLU A 124 -15.481 -32.516 -17.584 0.00 0.00 C +ATOM 1886 OE1 GLU A 124 -14.821 -32.240 -16.589 0.00 0.00 O +ATOM 1887 OE2 GLU A 124 -15.851 -33.671 -17.871 0.00 0.00 O1- +ATOM 1888 H GLU A 124 -14.782 -30.141 -20.855 0.00 0.00 H +ATOM 1889 HA GLU A 124 -16.937 -29.039 -19.396 0.00 0.00 H +ATOM 1890 HB2 GLU A 124 -14.502 -30.048 -18.298 0.00 0.00 H +ATOM 1891 HB3 GLU A 124 -15.876 -29.799 -17.453 0.00 0.00 H +ATOM 1892 HG2 GLU A 124 -16.920 -31.530 -18.638 0.00 0.00 H +ATOM 1893 HG3 GLU A 124 -15.546 -31.781 -19.483 0.00 0.00 H +ATOM 1894 N LYS A 125 -16.484 -26.774 -18.558 0.00 0.00 N +ATOM 1895 CA LYS A 125 -16.222 -25.427 -18.066 0.00 0.00 C +ATOM 1896 C LYS A 125 -15.504 -25.532 -16.727 0.00 0.00 C +ATOM 1897 O LYS A 125 -16.105 -25.876 -15.712 0.00 0.00 O +ATOM 1898 CB LYS A 125 -17.530 -24.662 -17.903 0.00 0.00 C +ATOM 1899 CG LYS A 125 -18.337 -24.485 -19.183 0.00 0.00 C +ATOM 1900 CD LYS A 125 -19.620 -23.715 -18.943 0.00 0.00 C +ATOM 1901 CE LYS A 125 -20.435 -23.529 -20.199 0.00 0.00 C +ATOM 1902 NZ LYS A 125 -21.680 -22.772 -19.914 0.00 0.00 N1+ +ATOM 1903 H LYS A 125 -17.442 -27.156 -18.698 0.00 0.00 H +ATOM 1904 HA LYS A 125 -15.629 -24.952 -18.713 0.00 0.00 H +ATOM 1905 HB2 LYS A 125 -18.101 -25.152 -17.241 0.00 0.00 H +ATOM 1906 HB3 LYS A 125 -17.318 -23.751 -17.540 0.00 0.00 H +ATOM 1907 HG2 LYS A 125 -17.779 -23.988 -19.852 0.00 0.00 H +ATOM 1908 HG3 LYS A 125 -18.563 -25.389 -19.552 0.00 0.00 H +ATOM 1909 HD2 LYS A 125 -20.173 -24.214 -18.272 0.00 0.00 H +ATOM 1910 HD3 LYS A 125 -19.390 -22.813 -18.573 0.00 0.00 H +ATOM 1911 HE2 LYS A 125 -19.891 -23.026 -20.873 0.00 0.00 H +ATOM 1912 HE3 LYS A 125 -20.675 -24.427 -20.573 0.00 0.00 H +ATOM 1913 HZ1 LYS A 125 -21.448 -21.833 -19.660 0.00 0.00 H +ATOM 1914 HZ2 LYS A 125 -22.171 -23.210 -19.161 0.00 0.00 H +ATOM 1915 HZ3 LYS A 125 -22.259 -22.764 -20.730 0.00 0.00 H +ATOM 1916 N LYS A 126 -14.208 -25.247 -16.741 0.00 0.00 N +ATOM 1917 CA LYS A 126 -13.387 -25.307 -15.541 0.00 0.00 C +ATOM 1918 C LYS A 126 -12.644 -23.985 -15.385 0.00 0.00 C +ATOM 1919 O LYS A 126 -12.445 -23.259 -16.360 0.00 0.00 O +ATOM 1920 CB LYS A 126 -12.392 -26.458 -15.646 0.00 0.00 C +ATOM 1921 CG LYS A 126 -13.016 -27.840 -15.790 0.00 0.00 C +ATOM 1922 CD LYS A 126 -11.967 -28.929 -15.887 0.00 0.00 C +ATOM 1923 CE LYS A 126 -12.565 -30.307 -16.030 0.00 0.00 C +ATOM 1924 NZ LYS A 126 -11.501 -31.338 -16.121 0.00 0.00 N1+ +ATOM 1925 H LYS A 126 -13.833 -24.979 -17.677 0.00 0.00 H +ATOM 1926 HA LYS A 126 -13.977 -25.439 -14.745 0.00 0.00 H +ATOM 1927 HB2 LYS A 126 -11.807 -26.296 -16.444 0.00 0.00 H +ATOM 1928 HB3 LYS A 126 -11.823 -26.457 -14.820 0.00 0.00 H +ATOM 1929 HG2 LYS A 126 -13.598 -28.017 -14.992 0.00 0.00 H +ATOM 1930 HG3 LYS A 126 -13.581 -27.857 -16.617 0.00 0.00 H +ATOM 1931 HD2 LYS A 126 -11.386 -28.746 -16.683 0.00 0.00 H +ATOM 1932 HD3 LYS A 126 -11.403 -28.909 -15.058 0.00 0.00 H +ATOM 1933 HE2 LYS A 126 -13.142 -30.500 -15.235 0.00 0.00 H +ATOM 1934 HE3 LYS A 126 -13.125 -30.339 -16.860 0.00 0.00 H +ATOM 1935 HZ1 LYS A 126 -11.048 -31.430 -15.234 0.00 0.00 H +ATOM 1936 HZ2 LYS A 126 -10.830 -31.065 -16.811 0.00 0.00 H +ATOM 1937 HZ3 LYS A 126 -11.907 -32.215 -16.381 0.00 0.00 H +ATOM 1938 N MET A 127 -12.233 -23.673 -14.161 0.00 0.00 N +ATOM 1939 CA MET A 127 -11.523 -22.428 -13.915 0.00 0.00 C +ATOM 1940 C MET A 127 -10.568 -22.573 -12.749 0.00 0.00 C +ATOM 1941 O MET A 127 -10.869 -23.253 -11.768 0.00 0.00 O +ATOM 1942 CB MET A 127 -12.520 -21.303 -13.631 0.00 0.00 C +ATOM 1943 CG MET A 127 -11.898 -19.918 -13.544 0.00 0.00 C +ATOM 1944 SD MET A 127 -13.133 -18.625 -13.325 0.00 0.00 S +ATOM 1945 CE MET A 127 -13.869 -18.576 -14.958 0.00 0.00 C +ATOM 1946 H MET A 127 -12.455 -24.366 -13.430 0.00 0.00 H +ATOM 1947 HA MET A 127 -10.984 -22.206 -14.737 0.00 0.00 H +ATOM 1948 HB2 MET A 127 -13.218 -21.293 -14.362 0.00 0.00 H +ATOM 1949 HB3 MET A 127 -12.990 -21.496 -12.757 0.00 0.00 H +ATOM 1950 HG2 MET A 127 -11.225 -19.912 -12.772 0.00 0.00 H +ATOM 1951 HG3 MET A 127 -11.347 -19.755 -14.392 0.00 0.00 H +ATOM 1952 HE1 MET A 127 -14.651 -17.951 -14.955 0.00 0.00 H +ATOM 1953 HE2 MET A 127 -13.191 -18.257 -15.622 0.00 0.00 H +ATOM 1954 HE3 MET A 127 -14.178 -19.493 -15.214 0.00 0.00 H +ATOM 1955 N ASN A 128 -9.400 -21.953 -12.872 0.00 0.00 N +ATOM 1956 CA ASN A 128 -8.418 -21.995 -11.801 0.00 0.00 C +ATOM 1957 C ASN A 128 -9.063 -21.324 -10.588 0.00 0.00 C +ATOM 1958 O ASN A 128 -9.756 -20.315 -10.733 0.00 0.00 O +ATOM 1959 CB ASN A 128 -7.164 -21.220 -12.193 0.00 0.00 C +ATOM 1960 CG ASN A 128 -6.045 -21.404 -11.198 0.00 0.00 C +ATOM 1961 ND2 ASN A 128 -6.106 -20.663 -10.097 0.00 0.00 N +ATOM 1962 OD1 ASN A 128 -5.143 -22.221 -11.403 0.00 0.00 O +ATOM 1963 H ASN A 128 -9.258 -21.456 -13.767 0.00 0.00 H +ATOM 1964 HA ASN A 128 -8.275 -22.946 -11.562 0.00 0.00 H +ATOM 1965 HB2 ASN A 128 -6.858 -21.545 -13.083 0.00 0.00 H +ATOM 1966 HB3 ASN A 128 -7.395 -20.252 -12.241 0.00 0.00 H +ATOM 1967 HD21 ASN A 128 -6.870 -20.030 -9.961 0.00 0.00 H +ATOM 1968 HD22 ASN A 128 -5.391 -20.734 -9.400 0.00 0.00 H +ATOM 1969 N LEU A 129 -8.830 -21.883 -9.406 0.00 0.00 N +ATOM 1970 CA LEU A 129 -9.393 -21.346 -8.168 0.00 0.00 C +ATOM 1971 C LEU A 129 -9.107 -19.856 -7.984 0.00 0.00 C +ATOM 1972 O LEU A 129 -10.008 -19.075 -7.659 0.00 0.00 O +ATOM 1973 CB LEU A 129 -8.837 -22.108 -6.962 0.00 0.00 C +ATOM 1974 CG LEU A 129 -9.210 -21.549 -5.581 0.00 0.00 C +ATOM 1975 CD1 LEU A 129 -10.688 -21.780 -5.303 0.00 0.00 C +ATOM 1976 CD2 LEU A 129 -8.366 -22.206 -4.518 0.00 0.00 C +ATOM 1977 H LEU A 129 -8.220 -22.726 -9.435 0.00 0.00 H +ATOM 1978 HA LEU A 129 -10.398 -21.475 -8.191 0.00 0.00 H +ATOM 1979 HB2 LEU A 129 -9.180 -23.041 -7.004 0.00 0.00 H +ATOM 1980 HB3 LEU A 129 -7.845 -22.101 -7.025 0.00 0.00 H +ATOM 1981 HG LEU A 129 -9.017 -20.571 -5.567 0.00 0.00 H +ATOM 1982 HD11 LEU A 129 -11.236 -21.319 -6.001 0.00 0.00 H +ATOM 1983 HD12 LEU A 129 -10.921 -21.413 -4.402 0.00 0.00 H +ATOM 1984 HD13 LEU A 129 -10.883 -22.761 -5.322 0.00 0.00 H +ATOM 1985 HD21 LEU A 129 -8.520 -23.197 -4.523 0.00 0.00 H +ATOM 1986 HD22 LEU A 129 -7.395 -22.026 -4.693 0.00 0.00 H +ATOM 1987 HD23 LEU A 129 -8.608 -21.842 -3.616 0.00 0.00 H +ATOM 1988 N MET A 130 -7.851 -19.469 -8.192 0.00 0.00 N +ATOM 1989 CA MET A 130 -7.452 -18.077 -8.022 0.00 0.00 C +ATOM 1990 C MET A 130 -8.276 -17.122 -8.864 0.00 0.00 C +ATOM 1991 O MET A 130 -8.626 -16.033 -8.411 0.00 0.00 O +ATOM 1992 CB MET A 130 -5.967 -17.899 -8.349 0.00 0.00 C +ATOM 1993 CG MET A 130 -5.066 -18.781 -7.522 0.00 0.00 C +ATOM 1994 SD MET A 130 -5.550 -18.843 -5.775 0.00 0.00 S +ATOM 1995 CE MET A 130 -4.775 -17.350 -5.155 0.00 0.00 C +ATOM 1996 H MET A 130 -7.202 -20.223 -8.477 0.00 0.00 H +ATOM 1997 HA MET A 130 -7.585 -17.831 -7.047 0.00 0.00 H +ATOM 1998 HB2 MET A 130 -5.823 -18.110 -9.323 0.00 0.00 H +ATOM 1999 HB3 MET A 130 -5.714 -16.937 -8.191 0.00 0.00 H +ATOM 2000 HG2 MET A 130 -5.065 -19.726 -7.924 0.00 0.00 H +ATOM 2001 HG3 MET A 130 -4.099 -18.447 -7.611 0.00 0.00 H +ATOM 2002 HE1 MET A 130 -5.170 -17.112 -4.267 0.00 0.00 H +ATOM 2003 HE2 MET A 130 -3.791 -17.502 -5.051 0.00 0.00 H +ATOM 2004 HE3 MET A 130 -4.929 -16.600 -5.799 0.00 0.00 H +ATOM 2005 N ILE A 131 -8.588 -17.525 -10.091 0.00 0.00 N +ATOM 2006 CA ILE A 131 -9.377 -16.677 -10.976 0.00 0.00 C +ATOM 2007 C ILE A 131 -10.837 -16.711 -10.541 0.00 0.00 C +ATOM 2008 O ILE A 131 -11.524 -15.684 -10.533 0.00 0.00 O +ATOM 2009 CB ILE A 131 -9.271 -17.146 -12.451 0.00 0.00 C +ATOM 2010 CG1 ILE A 131 -7.806 -17.140 -12.899 0.00 0.00 C +ATOM 2011 CG2 ILE A 131 -10.084 -16.235 -13.350 0.00 0.00 C +ATOM 2012 CD ILE A 131 -7.138 -15.777 -12.820 0.00 0.00 C +ATOM 2013 H ILE A 131 -8.234 -18.459 -10.352 0.00 0.00 H +ATOM 2014 HA ILE A 131 -9.057 -15.742 -10.830 0.00 0.00 H +ATOM 2015 HB ILE A 131 -9.605 -18.078 -12.496 0.00 0.00 H +ATOM 2016 HG12 ILE A 131 -7.297 -17.782 -12.327 0.00 0.00 H +ATOM 2017 HG13 ILE A 131 -7.767 -17.459 -13.846 0.00 0.00 H +ATOM 2018 HG21 ILE A 131 -11.037 -16.246 -13.050 0.00 0.00 H +ATOM 2019 HG22 ILE A 131 -10.021 -16.564 -14.291 0.00 0.00 H +ATOM 2020 HG23 ILE A 131 -9.720 -15.307 -13.290 0.00 0.00 H +ATOM 2021 HD11 ILE A 131 -7.630 -15.137 -13.406 0.00 0.00 H +ATOM 2022 HD12 ILE A 131 -6.192 -15.857 -13.127 0.00 0.00 H +ATOM 2023 HD13 ILE A 131 -7.160 -15.455 -11.876 0.00 0.00 H +ATOM 2024 N ALA A 132 -11.297 -17.901 -10.169 0.00 0.00 N +ATOM 2025 CA ALA A 132 -12.672 -18.094 -9.735 0.00 0.00 C +ATOM 2026 C ALA A 132 -12.991 -17.312 -8.461 0.00 0.00 C +ATOM 2027 O ALA A 132 -14.053 -16.717 -8.354 0.00 0.00 O +ATOM 2028 CB ALA A 132 -12.944 -19.584 -9.519 0.00 0.00 C +ATOM 2029 H ALA A 132 -10.597 -18.670 -10.215 0.00 0.00 H +ATOM 2030 HA ALA A 132 -13.294 -17.776 -10.468 0.00 0.00 H +ATOM 2031 HB1 ALA A 132 -13.209 -20.000 -10.387 0.00 0.00 H +ATOM 2032 HB2 ALA A 132 -13.682 -19.692 -8.855 0.00 0.00 H +ATOM 2033 HB3 ALA A 132 -12.117 -20.024 -9.175 0.00 0.00 H +ATOM 2034 N GLN A 133 -12.070 -17.309 -7.503 0.00 0.00 N +ATOM 2035 CA GLN A 133 -12.292 -16.600 -6.243 0.00 0.00 C +ATOM 2036 C GLN A 133 -11.800 -15.148 -6.286 0.00 0.00 C +ATOM 2037 O GLN A 133 -12.282 -14.303 -5.533 0.00 0.00 O +ATOM 2038 CB GLN A 133 -11.602 -17.348 -5.101 0.00 0.00 C +ATOM 2039 CG GLN A 133 -12.463 -17.559 -3.867 0.00 0.00 C +ATOM 2040 CD GLN A 133 -13.777 -18.270 -4.171 0.00 0.00 C +ATOM 2041 NE2 GLN A 133 -14.774 -18.043 -3.331 0.00 0.00 N +ATOM 2042 OE1 GLN A 133 -13.886 -19.024 -5.140 0.00 0.00 O +ATOM 2043 H GLN A 133 -11.207 -17.836 -7.719 0.00 0.00 H +ATOM 2044 HA GLN A 133 -13.289 -16.579 -6.069 0.00 0.00 H +ATOM 2045 HB2 GLN A 133 -11.312 -18.250 -5.437 0.00 0.00 H +ATOM 2046 HB3 GLN A 133 -10.784 -16.830 -4.826 0.00 0.00 H +ATOM 2047 HG2 GLN A 133 -11.952 -18.111 -3.207 0.00 0.00 H +ATOM 2048 HG3 GLN A 133 -12.673 -16.668 -3.463 0.00 0.00 H +ATOM 2049 HE21 GLN A 133 -15.690 -18.472 -3.475 0.00 0.00 H +ATOM 2050 HE22 GLN A 133 -14.610 -17.430 -2.534 0.00 0.00 H +ATOM 2051 N GLY A 134 -10.837 -14.864 -7.162 0.00 0.00 N +ATOM 2052 CA GLY A 134 -10.312 -13.513 -7.266 0.00 0.00 C +ATOM 2053 C GLY A 134 -11.275 -12.562 -7.952 0.00 0.00 C +ATOM 2054 O GLY A 134 -11.505 -11.450 -7.490 0.00 0.00 O +ATOM 2055 H GLY A 134 -10.514 -15.658 -7.734 0.00 0.00 H +ATOM 2056 HA2 GLY A 134 -10.101 -13.162 -6.337 0.00 0.00 H +ATOM 2057 HA3 GLY A 134 -9.437 -13.531 -7.781 0.00 0.00 H +ATOM 2058 N VAL A 135 -11.841 -12.999 -9.068 0.00 0.00 N +ATOM 2059 CA VAL A 135 -12.786 -12.179 -9.812 0.00 0.00 C +ATOM 2060 C VAL A 135 -14.005 -11.872 -8.937 0.00 0.00 C +ATOM 2061 O VAL A 135 -14.466 -12.736 -8.199 0.00 0.00 O +ATOM 2062 CB VAL A 135 -13.248 -12.917 -11.082 0.00 0.00 C +ATOM 2063 CG1 VAL A 135 -14.379 -12.169 -11.739 0.00 0.00 C +ATOM 2064 CG2 VAL A 135 -12.078 -13.059 -12.042 0.00 0.00 C +ATOM 2065 H VAL A 135 -11.558 -13.955 -9.358 0.00 0.00 H +ATOM 2066 HA VAL A 135 -12.343 -11.309 -10.035 0.00 0.00 H +ATOM 2067 HB VAL A 135 -13.601 -13.804 -10.801 0.00 0.00 H +ATOM 2068 HG11 VAL A 135 -14.019 -11.382 -12.245 0.00 0.00 H +ATOM 2069 HG12 VAL A 135 -14.864 -12.773 -12.375 0.00 0.00 H +ATOM 2070 HG13 VAL A 135 -15.023 -11.843 -11.043 0.00 0.00 H +ATOM 2071 HG21 VAL A 135 -12.102 -12.311 -12.705 0.00 0.00 H +ATOM 2072 HG22 VAL A 135 -12.147 -13.935 -12.520 0.00 0.00 H +ATOM 2073 HG23 VAL A 135 -11.221 -13.024 -11.527 0.00 0.00 H +ATOM 2074 N THR A 136 -14.523 -10.650 -9.029 0.00 0.00 N +ATOM 2075 CA THR A 136 -15.680 -10.257 -8.230 0.00 0.00 C +ATOM 2076 C THR A 136 -17.000 -10.317 -9.007 0.00 0.00 C +ATOM 2077 O THR A 136 -18.071 -10.458 -8.414 0.00 0.00 O +ATOM 2078 CB THR A 136 -15.503 -8.831 -7.653 0.00 0.00 C +ATOM 2079 CG2 THR A 136 -14.302 -8.776 -6.724 0.00 0.00 C +ATOM 2080 OG1 THR A 136 -15.317 -7.896 -8.720 0.00 0.00 O +ATOM 2081 H THR A 136 -14.047 -10.021 -9.698 0.00 0.00 H +ATOM 2082 HA THR A 136 -15.753 -10.889 -7.439 0.00 0.00 H +ATOM 2083 HB THR A 136 -16.353 -8.577 -7.148 0.00 0.00 H +ATOM 2084 HG1 THR A 136 -14.993 -8.368 -9.547 0.00 0.00 H +ATOM 2085 HG21 THR A 136 -13.464 -8.638 -7.258 0.00 0.00 H +ATOM 2086 HG22 THR A 136 -14.227 -9.636 -6.212 0.00 0.00 H +ATOM 2087 HG23 THR A 136 -14.406 -8.017 -6.076 0.00 0.00 H +ATOM 2088 N THR A 137 -16.918 -10.205 -10.330 0.00 0.00 N +ATOM 2089 CA THR A 137 -18.098 -10.255 -11.184 0.00 0.00 C +ATOM 2090 C THR A 137 -17.793 -10.973 -12.493 0.00 0.00 C +ATOM 2091 O THR A 137 -16.776 -10.702 -13.137 0.00 0.00 O +ATOM 2092 CB THR A 137 -18.602 -8.843 -11.535 0.00 0.00 C +ATOM 2093 CG2 THR A 137 -19.679 -8.915 -12.612 0.00 0.00 C +ATOM 2094 OG1 THR A 137 -19.130 -8.213 -10.362 0.00 0.00 O +ATOM 2095 H THR A 137 -15.952 -10.080 -10.696 0.00 0.00 H +ATOM 2096 HA THR A 137 -18.820 -10.767 -10.703 0.00 0.00 H +ATOM 2097 HB THR A 137 -17.814 -8.286 -11.868 0.00 0.00 H +ATOM 2098 HG1 THR A 137 -18.941 -8.774 -9.549 0.00 0.00 H +ATOM 2099 HG21 THR A 137 -20.328 -8.161 -12.492 0.00 0.00 H +ATOM 2100 HG22 THR A 137 -20.170 -9.787 -12.543 0.00 0.00 H +ATOM 2101 HG23 THR A 137 -19.256 -8.846 -13.519 0.00 0.00 H +ATOM 2102 N ILE A 138 -18.667 -11.893 -12.890 0.00 0.00 N +ATOM 2103 CA ILE A 138 -18.462 -12.600 -14.143 0.00 0.00 C +ATOM 2104 C ILE A 138 -19.605 -12.322 -15.112 0.00 0.00 C +ATOM 2105 O ILE A 138 -20.777 -12.306 -14.730 0.00 0.00 O +ATOM 2106 CB ILE A 138 -18.316 -14.131 -13.929 0.00 0.00 C +ATOM 2107 CG1 ILE A 138 -17.978 -14.806 -15.266 0.00 0.00 C +ATOM 2108 CG2 ILE A 138 -19.594 -14.709 -13.328 0.00 0.00 C +ATOM 2109 CD ILE A 138 -17.704 -16.297 -15.157 0.00 0.00 C +ATOM 2110 H ILE A 138 -19.463 -12.050 -12.258 0.00 0.00 H +ATOM 2111 HA ILE A 138 -17.635 -12.210 -14.558 0.00 0.00 H +ATOM 2112 HB ILE A 138 -17.560 -14.278 -13.309 0.00 0.00 H +ATOM 2113 HG12 ILE A 138 -18.742 -14.663 -15.893 0.00 0.00 H +ATOM 2114 HG13 ILE A 138 -17.167 -14.360 -15.644 0.00 0.00 H +ATOM 2115 HG21 ILE A 138 -19.780 -14.247 -12.464 0.00 0.00 H +ATOM 2116 HG22 ILE A 138 -19.464 -15.686 -13.174 0.00 0.00 H +ATOM 2117 HG23 ILE A 138 -20.346 -14.559 -13.966 0.00 0.00 H +ATOM 2118 HD11 ILE A 138 -16.929 -16.444 -14.547 0.00 0.00 H +ATOM 2119 HD12 ILE A 138 -17.494 -16.659 -16.063 0.00 0.00 H +ATOM 2120 HD13 ILE A 138 -18.513 -16.753 -14.791 0.00 0.00 H +ATOM 2121 N ILE A 139 -19.237 -12.077 -16.365 0.00 0.00 N +ATOM 2122 CA ILE A 139 -20.184 -11.800 -17.437 0.00 0.00 C +ATOM 2123 C ILE A 139 -19.742 -12.642 -18.632 0.00 0.00 C +ATOM 2124 O ILE A 139 -18.792 -12.283 -19.333 0.00 0.00 O +ATOM 2125 CB ILE A 139 -20.147 -10.322 -17.844 0.00 0.00 C +ATOM 2126 CG1 ILE A 139 -20.594 -9.444 -16.673 0.00 0.00 C +ATOM 2127 CG2 ILE A 139 -21.012 -10.106 -19.073 0.00 0.00 C +ATOM 2128 CD ILE A 139 -20.505 -7.959 -16.959 0.00 0.00 C +ATOM 2129 H ILE A 139 -18.198 -12.100 -16.517 0.00 0.00 H +ATOM 2130 HA ILE A 139 -21.056 -12.163 -17.144 0.00 0.00 H +ATOM 2131 HB ILE A 139 -19.208 -10.085 -18.064 0.00 0.00 H +ATOM 2132 HG12 ILE A 139 -21.538 -9.675 -16.447 0.00 0.00 H +ATOM 2133 HG13 ILE A 139 -20.015 -9.654 -15.887 0.00 0.00 H +ATOM 2134 HG21 ILE A 139 -20.685 -10.697 -19.809 0.00 0.00 H +ATOM 2135 HG22 ILE A 139 -20.949 -9.149 -19.352 0.00 0.00 H +ATOM 2136 HG23 ILE A 139 -21.958 -10.333 -18.849 0.00 0.00 H +ATOM 2137 HD11 ILE A 139 -19.559 -7.719 -17.169 0.00 0.00 H +ATOM 2138 HD12 ILE A 139 -20.810 -7.449 -16.156 0.00 0.00 H +ATOM 2139 HD13 ILE A 139 -21.088 -7.737 -17.739 0.00 0.00 H +ATOM 2140 N ASP A 140 -20.420 -13.763 -18.855 0.00 0.00 N +ATOM 2141 CA ASP A 140 -20.062 -14.658 -19.949 0.00 0.00 C +ATOM 2142 C ASP A 140 -19.895 -13.923 -21.272 0.00 0.00 C +ATOM 2143 O ASP A 140 -20.819 -13.278 -21.757 0.00 0.00 O +ATOM 2144 CB ASP A 140 -21.104 -15.766 -20.090 0.00 0.00 C +ATOM 2145 CG ASP A 140 -20.648 -16.870 -21.019 0.00 0.00 C +ATOM 2146 OD1 ASP A 140 -20.949 -16.800 -22.226 0.00 0.00 O +ATOM 2147 OD2 ASP A 140 -19.969 -17.803 -20.540 0.00 0.00 O1- +ATOM 2148 H ASP A 140 -21.203 -13.940 -18.201 0.00 0.00 H +ATOM 2149 HA ASP A 140 -19.163 -15.064 -19.720 0.00 0.00 H +ATOM 2150 HB2 ASP A 140 -21.267 -16.151 -19.190 0.00 0.00 H +ATOM 2151 HB3 ASP A 140 -21.934 -15.363 -20.454 0.00 0.00 H +ATOM 2152 N GLY A 141 -18.701 -14.018 -21.845 0.00 0.00 N +ATOM 2153 CA GLY A 141 -18.432 -13.343 -23.104 0.00 0.00 C +ATOM 2154 C GLY A 141 -19.121 -13.981 -24.299 0.00 0.00 C +ATOM 2155 O GLY A 141 -19.365 -13.320 -25.307 0.00 0.00 O +ATOM 2156 H GLY A 141 -18.011 -14.591 -21.336 0.00 0.00 H +ATOM 2157 HA2 GLY A 141 -18.725 -12.369 -23.032 0.00 0.00 H +ATOM 2158 HA3 GLY A 141 -17.426 -13.328 -23.269 0.00 0.00 H +ATOM 2159 N ASN A 142 -19.441 -15.264 -24.187 0.00 0.00 N +ATOM 2160 CA ASN A 142 -20.098 -15.974 -25.276 0.00 0.00 C +ATOM 2161 C ASN A 142 -21.620 -15.846 -25.255 0.00 0.00 C +ATOM 2162 O ASN A 142 -22.272 -15.976 -26.294 0.00 0.00 O +ATOM 2163 CB ASN A 142 -19.708 -17.456 -25.243 0.00 0.00 C +ATOM 2164 CG ASN A 142 -18.229 -17.671 -25.500 0.00 0.00 C +ATOM 2165 ND2 ASN A 142 -17.535 -18.278 -24.544 0.00 0.00 N +ATOM 2166 OD1 ASN A 142 -17.717 -17.295 -26.549 0.00 0.00 O +ATOM 2167 H ASN A 142 -19.190 -15.703 -23.284 0.00 0.00 H +ATOM 2168 HA ASN A 142 -19.780 -15.552 -26.144 0.00 0.00 H +ATOM 2169 HB2 ASN A 142 -19.931 -17.819 -24.344 0.00 0.00 H +ATOM 2170 HB3 ASN A 142 -20.227 -17.932 -25.946 0.00 0.00 H +ATOM 2171 HD21 ASN A 142 -17.999 -18.574 -23.704 0.00 0.00 H +ATOM 2172 HD22 ASN A 142 -16.559 -18.442 -24.654 0.00 0.00 H +ATOM 2173 N THR A 143 -22.184 -15.569 -24.083 0.00 0.00 N +ATOM 2174 CA THR A 143 -23.632 -15.466 -23.954 0.00 0.00 C +ATOM 2175 C THR A 143 -24.148 -14.171 -23.335 0.00 0.00 C +ATOM 2176 O THR A 143 -25.344 -13.894 -23.398 0.00 0.00 O +ATOM 2177 CB THR A 143 -24.149 -16.656 -23.152 0.00 0.00 C +ATOM 2178 CG2 THR A 143 -25.678 -16.618 -22.871 0.00 0.00 C +ATOM 2179 OG1 THR A 143 -23.782 -17.889 -23.854 0.00 0.00 O +ATOM 2180 H THR A 143 -21.525 -15.438 -23.298 0.00 0.00 H +ATOM 2181 HA THR A 143 -24.043 -15.553 -24.890 0.00 0.00 H +ATOM 2182 HB THR A 143 -23.695 -16.681 -22.245 0.00 0.00 H +ATOM 2183 HG1 THR A 143 -22.897 -17.767 -24.303 0.00 0.00 H +ATOM 2184 HG21 THR A 143 -25.890 -15.796 -22.346 0.00 0.00 H +ATOM 2185 HG22 THR A 143 -25.931 -17.430 -22.350 0.00 0.00 H +ATOM 2186 HG23 THR A 143 -26.166 -16.603 -23.740 0.00 0.00 H +ATOM 2187 N GLU A 144 -23.258 -13.378 -22.745 0.00 0.00 N +ATOM 2188 CA GLU A 144 -23.673 -12.133 -22.098 0.00 0.00 C +ATOM 2189 C GLU A 144 -22.794 -10.944 -22.446 0.00 0.00 C +ATOM 2190 O GLU A 144 -22.872 -9.904 -21.793 0.00 0.00 O +ATOM 2191 CB GLU A 144 -23.664 -12.307 -20.581 0.00 0.00 C +ATOM 2192 CG GLU A 144 -24.474 -13.477 -20.079 0.00 0.00 C +ATOM 2193 CD GLU A 144 -24.321 -13.680 -18.585 0.00 0.00 C +ATOM 2194 OE1 GLU A 144 -23.179 -13.902 -18.127 0.00 0.00 O +ATOM 2195 OE2 GLU A 144 -25.341 -13.616 -17.869 0.00 0.00 O1- +ATOM 2196 H GLU A 144 -22.280 -13.707 -22.782 0.00 0.00 H +ATOM 2197 HA GLU A 144 -24.637 -11.928 -22.356 0.00 0.00 H +ATOM 2198 HB2 GLU A 144 -22.726 -12.446 -20.303 0.00 0.00 H +ATOM 2199 HB3 GLU A 144 -24.041 -11.485 -20.184 0.00 0.00 H +ATOM 2200 HG2 GLU A 144 -25.423 -13.300 -20.257 0.00 0.00 H +ATOM 2201 HG3 GLU A 144 -24.155 -14.293 -20.521 0.00 0.00 H +ATOM 2202 N PHE A 145 -21.966 -11.094 -23.473 0.00 0.00 N +ATOM 2203 CA PHE A 145 -21.056 -10.034 -23.882 0.00 0.00 C +ATOM 2204 C PHE A 145 -21.712 -8.653 -23.875 0.00 0.00 C +ATOM 2205 O PHE A 145 -21.113 -7.675 -23.426 0.00 0.00 O +ATOM 2206 CB PHE A 145 -20.497 -10.336 -25.278 0.00 0.00 C +ATOM 2207 CG PHE A 145 -19.207 -9.617 -25.595 0.00 0.00 C +ATOM 2208 CD1 PHE A 145 -18.687 -9.642 -26.886 0.00 0.00 C +ATOM 2209 CD2 PHE A 145 -18.504 -8.932 -24.606 0.00 0.00 C +ATOM 2210 CE1 PHE A 145 -17.491 -8.997 -27.190 0.00 0.00 C +ATOM 2211 CE2 PHE A 145 -17.305 -8.284 -24.900 0.00 0.00 C +ATOM 2212 CZ PHE A 145 -16.797 -8.316 -26.196 0.00 0.00 C +ATOM 2213 H PHE A 145 -22.024 -12.016 -23.949 0.00 0.00 H +ATOM 2214 HA PHE A 145 -20.310 -10.002 -23.197 0.00 0.00 H +ATOM 2215 HB2 PHE A 145 -20.324 -11.308 -25.331 0.00 0.00 H +ATOM 2216 HB3 PHE A 145 -21.173 -10.054 -25.942 0.00 0.00 H +ATOM 2217 HD1 PHE A 145 -19.175 -10.126 -27.607 0.00 0.00 H +ATOM 2218 HD2 PHE A 145 -18.864 -8.904 -23.674 0.00 0.00 H +ATOM 2219 HE1 PHE A 145 -17.135 -9.029 -28.130 0.00 0.00 H +ATOM 2220 HE2 PHE A 145 -16.809 -7.794 -24.168 0.00 0.00 H +ATOM 2221 HZ PHE A 145 -15.941 -7.854 -26.413 0.00 0.00 H +ATOM 2222 N GLU A 146 -22.947 -8.583 -24.360 0.00 0.00 N +ATOM 2223 CA GLU A 146 -23.678 -7.322 -24.448 0.00 0.00 C +ATOM 2224 C GLU A 146 -23.967 -6.628 -23.114 0.00 0.00 C +ATOM 2225 O GLU A 146 -24.233 -5.425 -23.087 0.00 0.00 O +ATOM 2226 CB GLU A 146 -24.984 -7.540 -25.207 0.00 0.00 C +ATOM 2227 CG GLU A 146 -24.923 -8.029 -26.645 0.00 0.00 C +ATOM 2228 CD GLU A 146 -26.225 -8.229 -27.347 0.00 0.00 C +ATOM 2229 OE1 GLU A 146 -27.315 -8.020 -26.828 0.00 0.00 O +ATOM 2230 OE2 GLU A 146 -26.082 -8.643 -28.514 0.00 0.00 O1- +ATOM 2231 H GLU A 146 -23.345 -9.495 -24.669 0.00 0.00 H +ATOM 2232 HA GLU A 146 -23.160 -6.674 -25.053 0.00 0.00 H +ATOM 2233 HB2 GLU A 146 -25.524 -8.211 -24.689 0.00 0.00 H +ATOM 2234 HB3 GLU A 146 -25.478 -6.665 -25.213 0.00 0.00 H +ATOM 2235 HG2 GLU A 146 -24.391 -7.360 -27.169 0.00 0.00 H +ATOM 2236 HG3 GLU A 146 -24.436 -8.906 -26.647 0.00 0.00 H +ATOM 2237 N LYS A 147 -23.917 -7.368 -22.013 0.00 0.00 N +ATOM 2238 CA LYS A 147 -24.191 -6.773 -20.706 0.00 0.00 C +ATOM 2239 C LYS A 147 -23.192 -5.671 -20.340 0.00 0.00 C +ATOM 2240 O LYS A 147 -23.440 -4.878 -19.429 0.00 0.00 O +ATOM 2241 CB LYS A 147 -24.199 -7.854 -19.628 0.00 0.00 C +ATOM 2242 CG LYS A 147 -25.247 -8.943 -19.816 0.00 0.00 C +ATOM 2243 CD LYS A 147 -25.195 -9.976 -18.709 0.00 0.00 C +ATOM 2244 CE LYS A 147 -26.227 -11.066 -18.877 0.00 0.00 C +ATOM 2245 NZ LYS A 147 -26.387 -11.839 -17.620 0.00 0.00 N1+ +ATOM 2246 H LYS A 147 -23.678 -8.360 -22.154 0.00 0.00 H +ATOM 2247 HA LYS A 147 -25.121 -6.371 -20.719 0.00 0.00 H +ATOM 2248 HB2 LYS A 147 -23.296 -8.289 -19.614 0.00 0.00 H +ATOM 2249 HB3 LYS A 147 -24.363 -7.412 -18.743 0.00 0.00 H +ATOM 2250 HG2 LYS A 147 -26.156 -8.519 -19.825 0.00 0.00 H +ATOM 2251 HG3 LYS A 147 -25.089 -9.397 -20.695 0.00 0.00 H +ATOM 2252 HD2 LYS A 147 -24.285 -10.395 -18.703 0.00 0.00 H +ATOM 2253 HD3 LYS A 147 -25.353 -9.518 -17.832 0.00 0.00 H +ATOM 2254 HE2 LYS A 147 -27.104 -10.652 -19.123 0.00 0.00 H +ATOM 2255 HE3 LYS A 147 -25.936 -11.685 -19.609 0.00 0.00 H +ATOM 2256 HZ1 LYS A 147 -26.483 -11.207 -16.850 0.00 0.00 H +ATOM 2257 HZ2 LYS A 147 -25.583 -12.417 -17.479 0.00 0.00 H +ATOM 2258 HZ3 LYS A 147 -27.204 -12.413 -17.684 0.00 0.00 H +ATOM 2259 N LEU A 148 -22.071 -5.614 -21.058 0.00 0.00 N +ATOM 2260 CA LEU A 148 -21.048 -4.609 -20.788 0.00 0.00 C +ATOM 2261 C LEU A 148 -21.520 -3.201 -21.099 0.00 0.00 C +ATOM 2262 O LEU A 148 -20.999 -2.225 -20.559 0.00 0.00 O +ATOM 2263 CB LEU A 148 -19.780 -4.894 -21.600 0.00 0.00 C +ATOM 2264 CG LEU A 148 -18.900 -6.061 -21.158 0.00 0.00 C +ATOM 2265 CD1 LEU A 148 -17.652 -6.109 -22.035 0.00 0.00 C +ATOM 2266 CD2 LEU A 148 -18.511 -5.888 -19.698 0.00 0.00 C +ATOM 2267 H LEU A 148 -21.993 -6.327 -21.804 0.00 0.00 H +ATOM 2268 HA LEU A 148 -20.806 -4.657 -19.805 0.00 0.00 H +ATOM 2269 HB2 LEU A 148 -20.060 -5.074 -22.547 0.00 0.00 H +ATOM 2270 HB3 LEU A 148 -19.213 -4.067 -21.578 0.00 0.00 H +ATOM 2271 HG LEU A 148 -19.407 -6.910 -21.260 0.00 0.00 H +ATOM 2272 HD11 LEU A 148 -17.921 -6.234 -22.990 0.00 0.00 H +ATOM 2273 HD12 LEU A 148 -17.073 -6.872 -21.748 0.00 0.00 H +ATOM 2274 HD13 LEU A 148 -17.146 -5.252 -21.940 0.00 0.00 H +ATOM 2275 HD21 LEU A 148 -18.006 -5.032 -19.585 0.00 0.00 H +ATOM 2276 HD22 LEU A 148 -19.335 -5.864 -19.132 0.00 0.00 H +ATOM 2277 HD23 LEU A 148 -17.935 -6.654 -19.411 0.00 0.00 H +ATOM 2278 N ALA A 149 -22.504 -3.088 -21.982 0.00 0.00 N +ATOM 2279 CA ALA A 149 -23.005 -1.775 -22.343 0.00 0.00 C +ATOM 2280 C ALA A 149 -23.995 -1.249 -21.304 0.00 0.00 C +ATOM 2281 O ALA A 149 -24.281 -0.053 -21.265 0.00 0.00 O +ATOM 2282 CB ALA A 149 -23.662 -1.833 -23.719 0.00 0.00 C +ATOM 2283 H ALA A 149 -22.860 -3.972 -22.367 0.00 0.00 H +ATOM 2284 HA ALA A 149 -22.230 -1.130 -22.397 0.00 0.00 H +ATOM 2285 HB1 ALA A 149 -23.125 -2.425 -24.319 0.00 0.00 H +ATOM 2286 HB2 ALA A 149 -23.702 -0.913 -24.107 0.00 0.00 H +ATOM 2287 HB3 ALA A 149 -24.588 -2.198 -23.630 0.00 0.00 H +ATOM 2288 N ASP A 150 -24.481 -2.138 -20.441 0.00 0.00 N +ATOM 2289 CA ASP A 150 -25.468 -1.765 -19.428 0.00 0.00 C +ATOM 2290 C ASP A 150 -24.989 -1.895 -17.982 0.00 0.00 C +ATOM 2291 O ASP A 150 -25.554 -1.277 -17.083 0.00 0.00 O +ATOM 2292 CB ASP A 150 -26.725 -2.615 -19.613 0.00 0.00 C +ATOM 2293 CG ASP A 150 -27.154 -2.709 -21.063 0.00 0.00 C +ATOM 2294 OD1 ASP A 150 -27.517 -1.667 -21.647 0.00 0.00 O +ATOM 2295 OD2 ASP A 150 -27.123 -3.826 -21.621 0.00 0.00 O1- +ATOM 2296 H ASP A 150 -24.106 -3.100 -20.547 0.00 0.00 H +ATOM 2297 HA ASP A 150 -25.690 -0.779 -19.578 0.00 0.00 H +ATOM 2298 HB2 ASP A 150 -26.530 -3.529 -19.277 0.00 0.00 H +ATOM 2299 HB3 ASP A 150 -27.458 -2.199 -19.088 0.00 0.00 H +ATOM 2300 N TYR A 151 -23.962 -2.706 -17.759 0.00 0.00 N +ATOM 2301 CA TYR A 151 -23.430 -2.914 -16.413 0.00 0.00 C +ATOM 2302 C TYR A 151 -23.153 -1.581 -15.728 0.00 0.00 C +ATOM 2303 O TYR A 151 -22.673 -0.636 -16.358 0.00 0.00 O +ATOM 2304 CB TYR A 151 -22.136 -3.726 -16.480 0.00 0.00 C +ATOM 2305 CG TYR A 151 -21.598 -4.160 -15.135 0.00 0.00 C +ATOM 2306 CD1 TYR A 151 -22.195 -5.200 -14.433 0.00 0.00 C +ATOM 2307 CD2 TYR A 151 -20.482 -3.540 -14.574 0.00 0.00 C +ATOM 2308 CE1 TYR A 151 -21.700 -5.619 -13.208 0.00 0.00 C +ATOM 2309 CE2 TYR A 151 -19.975 -3.952 -13.344 0.00 0.00 C +ATOM 2310 CZ TYR A 151 -20.590 -4.995 -12.667 0.00 0.00 C +ATOM 2311 OH TYR A 151 -20.091 -5.434 -11.461 0.00 0.00 O +ATOM 2312 H TYR A 151 -23.577 -3.170 -18.603 0.00 0.00 H +ATOM 2313 HA TYR A 151 -24.122 -3.406 -15.873 0.00 0.00 H +ATOM 2314 HB2 TYR A 151 -22.309 -4.545 -17.026 0.00 0.00 H +ATOM 2315 HB3 TYR A 151 -21.439 -3.167 -16.928 0.00 0.00 H +ATOM 2316 HD1 TYR A 151 -23.001 -5.658 -14.819 0.00 0.00 H +ATOM 2317 HD2 TYR A 151 -20.039 -2.791 -15.061 0.00 0.00 H +ATOM 2318 HE1 TYR A 151 -22.144 -6.372 -12.717 0.00 0.00 H +ATOM 2319 HE2 TYR A 151 -19.176 -3.500 -12.953 0.00 0.00 H +ATOM 2320 HH TYR A 151 -20.717 -6.109 -11.074 0.00 0.00 H +ATOM 2321 N ASN A 152 -23.465 -1.505 -14.437 0.00 0.00 N +ATOM 2322 CA ASN A 152 -23.228 -0.281 -13.678 0.00 0.00 C +ATOM 2323 C ASN A 152 -21.826 -0.294 -13.077 0.00 0.00 C +ATOM 2324 O ASN A 152 -21.602 -0.834 -11.991 0.00 0.00 O +ATOM 2325 CB ASN A 152 -24.267 -0.122 -12.564 0.00 0.00 C +ATOM 2326 CG ASN A 152 -24.009 1.100 -11.703 0.00 0.00 C +ATOM 2327 ND2 ASN A 152 -24.356 1.006 -10.425 0.00 0.00 N +ATOM 2328 OD1 ASN A 152 -23.516 2.122 -12.184 0.00 0.00 O +ATOM 2329 H ASN A 152 -23.877 -2.362 -14.032 0.00 0.00 H +ATOM 2330 HA ASN A 152 -23.262 0.483 -14.328 0.00 0.00 H +ATOM 2331 HB2 ASN A 152 -25.165 -0.033 -12.983 0.00 0.00 H +ATOM 2332 HB3 ASN A 152 -24.234 -0.932 -11.986 0.00 0.00 H +ATOM 2333 HD21 ASN A 152 -24.759 0.157 -10.077 0.00 0.00 H +ATOM 2334 HD22 ASN A 152 -24.216 1.779 -9.807 0.00 0.00 H +ATOM 2335 N PHE A 153 -20.888 0.313 -13.793 0.00 0.00 N +ATOM 2336 CA PHE A 153 -19.504 0.370 -13.342 0.00 0.00 C +ATOM 2337 C PHE A 153 -19.261 1.375 -12.214 0.00 0.00 C +ATOM 2338 O PHE A 153 -18.159 1.463 -11.681 0.00 0.00 O +ATOM 2339 CB PHE A 153 -18.589 0.657 -14.535 0.00 0.00 C +ATOM 2340 CG PHE A 153 -18.384 -0.536 -15.430 0.00 0.00 C +ATOM 2341 CD1 PHE A 153 -17.644 -1.633 -14.988 0.00 0.00 C +ATOM 2342 CD2 PHE A 153 -18.939 -0.574 -16.708 0.00 0.00 C +ATOM 2343 CE1 PHE A 153 -17.460 -2.749 -15.805 0.00 0.00 C +ATOM 2344 CE2 PHE A 153 -18.759 -1.687 -17.530 0.00 0.00 C +ATOM 2345 CZ PHE A 153 -18.018 -2.773 -17.076 0.00 0.00 C +ATOM 2346 H PHE A 153 -21.219 0.734 -14.682 0.00 0.00 H +ATOM 2347 HA PHE A 153 -19.277 -0.547 -12.965 0.00 0.00 H +ATOM 2348 HB2 PHE A 153 -19.005 1.373 -15.071 0.00 0.00 H +ATOM 2349 HB3 PHE A 153 -17.709 0.929 -14.183 0.00 0.00 H +ATOM 2350 HD1 PHE A 153 -17.241 -1.624 -14.078 0.00 0.00 H +ATOM 2351 HD2 PHE A 153 -19.472 0.202 -17.039 0.00 0.00 H +ATOM 2352 HE1 PHE A 153 -16.923 -3.527 -15.466 0.00 0.00 H +ATOM 2353 HE2 PHE A 153 -19.169 -1.696 -18.454 0.00 0.00 H +ATOM 2354 HZ PHE A 153 -17.886 -3.572 -17.662 0.00 0.00 H +ATOM 2355 N ASN A 154 -20.290 2.125 -11.840 0.00 0.00 N +ATOM 2356 CA ASN A 154 -20.144 3.078 -10.749 0.00 0.00 C +ATOM 2357 C ASN A 154 -20.084 2.321 -9.426 0.00 0.00 C +ATOM 2358 O ASN A 154 -19.476 2.787 -8.461 0.00 0.00 O +ATOM 2359 CB ASN A 154 -21.325 4.049 -10.710 0.00 0.00 C +ATOM 2360 CG ASN A 154 -21.372 4.958 -11.916 0.00 0.00 C +ATOM 2361 ND2 ASN A 154 -20.394 5.850 -12.016 0.00 0.00 N +ATOM 2362 OD1 ASN A 154 -22.275 4.865 -12.748 0.00 0.00 O +ATOM 2363 H ASN A 154 -21.162 1.979 -12.367 0.00 0.00 H +ATOM 2364 HA ASN A 154 -19.261 3.533 -10.865 0.00 0.00 H +ATOM 2365 HB2 ASN A 154 -22.167 3.517 -10.677 0.00 0.00 H +ATOM 2366 HB3 ASN A 154 -21.243 4.609 -9.889 0.00 0.00 H +ATOM 2367 HD21 ASN A 154 -19.677 5.889 -11.318 0.00 0.00 H +ATOM 2368 HD22 ASN A 154 -20.370 6.487 -12.790 0.00 0.00 H +ATOM 2369 N GLU A 155 -20.709 1.148 -9.383 0.00 0.00 N +ATOM 2370 CA GLU A 155 -20.734 0.359 -8.158 0.00 0.00 C +ATOM 2371 C GLU A 155 -20.276 -1.083 -8.347 0.00 0.00 C +ATOM 2372 O GLU A 155 -20.098 -1.818 -7.377 0.00 0.00 O +ATOM 2373 CB GLU A 155 -22.134 0.388 -7.564 0.00 0.00 C +ATOM 2374 CG GLU A 155 -22.731 1.725 -7.148 0.00 0.00 C +ATOM 2375 CD GLU A 155 -24.107 1.703 -6.572 0.00 0.00 C +ATOM 2376 OE1 GLU A 155 -24.763 0.678 -6.420 0.00 0.00 O +ATOM 2377 OE2 GLU A 155 -24.520 2.839 -6.272 0.00 0.00 O1- +ATOM 2378 H GLU A 155 -21.160 0.857 -10.265 0.00 0.00 H +ATOM 2379 HA GLU A 155 -20.147 0.807 -7.456 0.00 0.00 H +ATOM 2380 HB2 GLU A 155 -22.759 -0.015 -8.242 0.00 0.00 H +ATOM 2381 HB3 GLU A 155 -22.129 -0.199 -6.747 0.00 0.00 H +ATOM 2382 HG2 GLU A 155 -22.117 2.129 -6.466 0.00 0.00 H +ATOM 2383 HG3 GLU A 155 -22.747 2.314 -7.960 0.00 0.00 H +ATOM 2384 N CYS A 156 -20.088 -1.483 -9.597 0.00 0.00 N +ATOM 2385 CA CYS A 156 -19.641 -2.834 -9.920 0.00 0.00 C +ATOM 2386 C CYS A 156 -20.240 -3.925 -9.038 0.00 0.00 C +ATOM 2387 O CYS A 156 -19.535 -4.566 -8.259 0.00 0.00 O +ATOM 2388 CB CYS A 156 -18.117 -2.907 -9.850 0.00 0.00 C +ATOM 2389 SG CYS A 156 -17.314 -1.768 -10.983 0.00 0.00 S +ATOM 2390 H CYS A 156 -20.284 -0.759 -10.320 0.00 0.00 H +ATOM 2391 HA CYS A 156 -19.907 -3.032 -10.885 0.00 0.00 H +ATOM 2392 HB2 CYS A 156 -17.839 -2.682 -8.924 0.00 0.00 H +ATOM 2393 HB3 CYS A 156 -17.841 -3.832 -10.083 0.00 0.00 H +ATOM 2394 HG CYS A 156 -17.772 -0.877 -10.949 0.00 0.00 H +ATOM 2395 N PRO A 157 -21.557 -4.154 -9.158 0.00 0.00 N +ATOM 2396 CA PRO A 157 -22.269 -5.172 -8.381 0.00 0.00 C +ATOM 2397 C PRO A 157 -21.595 -6.545 -8.482 0.00 0.00 C +ATOM 2398 O PRO A 157 -21.258 -6.999 -9.575 0.00 0.00 O +ATOM 2399 CB PRO A 157 -23.653 -5.173 -9.021 0.00 0.00 C +ATOM 2400 CG PRO A 157 -23.818 -3.755 -9.450 0.00 0.00 C +ATOM 2401 CD PRO A 157 -22.481 -3.429 -10.047 0.00 0.00 C +ATOM 2402 HA PRO A 157 -22.354 -4.890 -7.415 0.00 0.00 H +ATOM 2403 HB2 PRO A 157 -23.682 -5.790 -9.804 0.00 0.00 H +ATOM 2404 HB3 PRO A 157 -24.351 -5.431 -8.358 0.00 0.00 H +ATOM 2405 HG2 PRO A 157 -24.543 -3.674 -10.128 0.00 0.00 H +ATOM 2406 HG3 PRO A 157 -24.013 -3.171 -8.668 0.00 0.00 H +ATOM 2407 HD2 PRO A 157 -22.404 -3.766 -10.981 0.00 0.00 H +ATOM 2408 HD3 PRO A 157 -22.295 -2.449 -10.022 0.00 0.00 H +ATOM 2409 N SER A 158 -21.415 -7.208 -7.344 0.00 0.00 N +ATOM 2410 CA SER A 158 -20.784 -8.522 -7.315 0.00 0.00 C +ATOM 2411 C SER A 158 -21.612 -9.627 -7.978 0.00 0.00 C +ATOM 2412 O SER A 158 -22.845 -9.579 -8.008 0.00 0.00 O +ATOM 2413 CB SER A 158 -20.489 -8.937 -5.869 0.00 0.00 C +ATOM 2414 OG SER A 158 -19.615 -8.025 -5.230 0.00 0.00 O +ATOM 2415 H SER A 158 -21.757 -6.717 -6.495 0.00 0.00 H +ATOM 2416 HA SER A 158 -19.901 -8.458 -7.818 0.00 0.00 H +ATOM 2417 HB2 SER A 158 -21.349 -8.971 -5.365 0.00 0.00 H +ATOM 2418 HB3 SER A 158 -20.066 -9.841 -5.877 0.00 0.00 H +ATOM 2419 HG SER A 158 -19.671 -7.136 -5.682 0.00 0.00 H +ATOM 2420 N ASN A 159 -20.915 -10.622 -8.514 0.00 0.00 N +ATOM 2421 CA ASN A 159 -21.553 -11.774 -9.139 0.00 0.00 C +ATOM 2422 C ASN A 159 -20.522 -12.884 -9.151 0.00 0.00 C +ATOM 2423 O ASN A 159 -19.851 -13.123 -10.155 0.00 0.00 O +ATOM 2424 CB ASN A 159 -22.019 -11.466 -10.562 0.00 0.00 C +ATOM 2425 CG ASN A 159 -22.942 -12.543 -11.105 0.00 0.00 C +ATOM 2426 ND2 ASN A 159 -22.762 -12.908 -12.368 0.00 0.00 N +ATOM 2427 OD1 ASN A 159 -23.810 -13.038 -10.389 0.00 0.00 O +ATOM 2428 H ASN A 159 -19.879 -10.509 -8.450 0.00 0.00 H +ATOM 2429 HA ASN A 159 -22.290 -12.063 -8.542 0.00 0.00 H +ATOM 2430 HB2 ASN A 159 -22.510 -10.603 -10.553 0.00 0.00 H +ATOM 2431 HB3 ASN A 159 -21.220 -11.407 -11.150 0.00 0.00 H +ATOM 2432 HD21 ASN A 159 -22.036 -12.478 -12.913 0.00 0.00 H +ATOM 2433 HD22 ASN A 159 -23.341 -13.606 -12.780 0.00 0.00 H +ATOM 2434 N PRO A 160 -20.381 -13.574 -8.014 0.00 0.00 N +ATOM 2435 CA PRO A 160 -19.433 -14.673 -7.834 0.00 0.00 C +ATOM 2436 C PRO A 160 -19.456 -15.692 -8.967 0.00 0.00 C +ATOM 2437 O PRO A 160 -20.492 -15.909 -9.604 0.00 0.00 O +ATOM 2438 CB PRO A 160 -19.865 -15.283 -6.504 0.00 0.00 C +ATOM 2439 CG PRO A 160 -20.412 -14.107 -5.759 0.00 0.00 C +ATOM 2440 CD PRO A 160 -21.233 -13.421 -6.822 0.00 0.00 C +ATOM 2441 HA PRO A 160 -18.490 -14.311 -7.700 0.00 0.00 H +ATOM 2442 HB2 PRO A 160 -20.568 -15.976 -6.642 0.00 0.00 H +ATOM 2443 HB3 PRO A 160 -19.087 -15.679 -6.024 0.00 0.00 H +ATOM 2444 HG2 PRO A 160 -20.982 -14.402 -5.005 0.00 0.00 H +ATOM 2445 HG3 PRO A 160 -19.680 -13.521 -5.442 0.00 0.00 H +ATOM 2446 HD2 PRO A 160 -22.108 -13.874 -6.955 0.00 0.00 H +ATOM 2447 HD3 PRO A 160 -21.372 -12.458 -6.610 0.00 0.00 H +ATOM 2448 N VAL A 161 -18.302 -16.305 -9.212 0.00 0.00 N +ATOM 2449 CA VAL A 161 -18.176 -17.314 -10.248 0.00 0.00 C +ATOM 2450 C VAL A 161 -18.780 -18.615 -9.745 0.00 0.00 C +ATOM 2451 O VAL A 161 -18.441 -19.089 -8.659 0.00 0.00 O +ATOM 2452 CB VAL A 161 -16.703 -17.581 -10.608 0.00 0.00 C +ATOM 2453 CG1 VAL A 161 -16.619 -18.746 -11.581 0.00 0.00 C +ATOM 2454 CG2 VAL A 161 -16.078 -16.335 -11.217 0.00 0.00 C +ATOM 2455 H VAL A 161 -17.513 -16.001 -8.605 0.00 0.00 H +ATOM 2456 HA VAL A 161 -18.702 -17.016 -11.045 0.00 0.00 H +ATOM 2457 HB VAL A 161 -16.235 -17.859 -9.779 0.00 0.00 H +ATOM 2458 HG11 VAL A 161 -17.137 -18.529 -12.409 0.00 0.00 H +ATOM 2459 HG12 VAL A 161 -15.663 -18.913 -11.822 0.00 0.00 H +ATOM 2460 HG13 VAL A 161 -17.002 -19.566 -11.155 0.00 0.00 H +ATOM 2461 HG21 VAL A 161 -16.716 -15.932 -11.872 0.00 0.00 H +ATOM 2462 HG22 VAL A 161 -15.230 -16.585 -11.684 0.00 0.00 H +ATOM 2463 HG23 VAL A 161 -15.880 -15.676 -10.491 0.00 0.00 H +ATOM 2464 N ARG A 162 -19.672 -19.188 -10.545 0.00 0.00 N +ATOM 2465 CA ARG A 162 -20.334 -20.440 -10.203 0.00 0.00 C +ATOM 2466 C ARG A 162 -20.523 -21.286 -11.461 0.00 0.00 C +ATOM 2467 O ARG A 162 -20.463 -20.771 -12.581 0.00 0.00 O +ATOM 2468 CB ARG A 162 -21.694 -20.148 -9.562 0.00 0.00 C +ATOM 2469 CG ARG A 162 -21.614 -19.634 -8.132 0.00 0.00 C +ATOM 2470 CD ARG A 162 -22.876 -18.881 -7.747 0.00 0.00 C +ATOM 2471 NE ARG A 162 -22.911 -17.563 -8.375 0.00 0.00 N +ATOM 2472 CZ ARG A 162 -23.934 -16.717 -8.301 0.00 0.00 C +ATOM 2473 NH1 ARG A 162 -25.029 -17.044 -7.625 0.00 0.00 N1+ +ATOM 2474 NH2 ARG A 162 -23.855 -15.533 -8.899 0.00 0.00 N +ATOM 2475 H ARG A 162 -19.856 -18.669 -11.431 0.00 0.00 H +ATOM 2476 HA ARG A 162 -19.758 -20.949 -9.559 0.00 0.00 H +ATOM 2477 HB2 ARG A 162 -22.156 -19.458 -10.113 0.00 0.00 H +ATOM 2478 HB3 ARG A 162 -22.223 -20.992 -9.557 0.00 0.00 H +ATOM 2479 HG2 ARG A 162 -21.507 -20.403 -7.509 0.00 0.00 H +ATOM 2480 HG3 ARG A 162 -20.842 -19.011 -8.046 0.00 0.00 H +ATOM 2481 HD2 ARG A 162 -23.658 -19.411 -8.050 0.00 0.00 H +ATOM 2482 HD3 ARG A 162 -22.884 -18.776 -6.760 0.00 0.00 H +ATOM 2483 HE ARG A 162 -22.101 -17.273 -8.903 0.00 0.00 H +ATOM 2484 HH11 ARG A 162 -25.087 -17.917 -7.151 0.00 0.00 H +ATOM 2485 HH12 ARG A 162 -25.803 -16.400 -7.594 0.00 0.00 H +ATOM 2486 HH21 ARG A 162 -23.018 -15.274 -9.386 0.00 0.00 H +ATOM 2487 HH22 ARG A 162 -24.625 -14.900 -8.864 0.00 0.00 H +ATOM 2488 N GLY A 163 -20.749 -22.583 -11.275 0.00 0.00 N +ATOM 2489 CA GLY A 163 -20.949 -23.462 -12.412 0.00 0.00 C +ATOM 2490 C GLY A 163 -19.657 -23.837 -13.111 0.00 0.00 C +ATOM 2491 O GLY A 163 -19.676 -24.442 -14.183 0.00 0.00 O +ATOM 2492 H GLY A 163 -20.768 -22.891 -10.292 0.00 0.00 H +ATOM 2493 HA2 GLY A 163 -21.419 -24.310 -12.103 0.00 0.00 H +ATOM 2494 HA3 GLY A 163 -21.571 -23.012 -13.080 0.00 0.00 H +ATOM 2495 N TYR A 164 -18.531 -23.475 -12.506 0.00 0.00 N +ATOM 2496 CA TYR A 164 -17.223 -23.785 -13.068 0.00 0.00 C +ATOM 2497 C TYR A 164 -16.513 -24.770 -12.165 0.00 0.00 C +ATOM 2498 O TYR A 164 -16.366 -24.526 -10.969 0.00 0.00 O +ATOM 2499 CB TYR A 164 -16.371 -22.519 -13.191 0.00 0.00 C +ATOM 2500 CG TYR A 164 -16.635 -21.690 -14.423 0.00 0.00 C +ATOM 2501 CD1 TYR A 164 -15.947 -21.932 -15.614 0.00 0.00 C +ATOM 2502 CD2 TYR A 164 -17.563 -20.651 -14.396 0.00 0.00 C +ATOM 2503 CE1 TYR A 164 -16.178 -21.154 -16.749 0.00 0.00 C +ATOM 2504 CE2 TYR A 164 -17.805 -19.869 -15.518 0.00 0.00 C +ATOM 2505 CZ TYR A 164 -17.110 -20.121 -16.692 0.00 0.00 C +ATOM 2506 OH TYR A 164 -17.351 -19.328 -17.796 0.00 0.00 O +ATOM 2507 H TYR A 164 -18.663 -22.960 -11.612 0.00 0.00 H +ATOM 2508 HA TYR A 164 -17.358 -24.216 -13.962 0.00 0.00 H +ATOM 2509 HB2 TYR A 164 -16.544 -21.949 -12.386 0.00 0.00 H +ATOM 2510 HB3 TYR A 164 -15.407 -22.793 -13.199 0.00 0.00 H +ATOM 2511 HD1 TYR A 164 -15.278 -22.673 -15.657 0.00 0.00 H +ATOM 2512 HD2 TYR A 164 -18.066 -20.466 -13.552 0.00 0.00 H +ATOM 2513 HE1 TYR A 164 -15.681 -21.337 -17.594 0.00 0.00 H +ATOM 2514 HE2 TYR A 164 -18.475 -19.129 -15.481 0.00 0.00 H +ATOM 2515 HH TYR A 164 -17.567 -19.912 -18.575 0.00 0.00 H +ATOM 2516 N GLY A 165 -16.085 -25.891 -12.732 0.00 0.00 N +ATOM 2517 CA GLY A 165 -15.369 -26.865 -11.940 0.00 0.00 C +ATOM 2518 C GLY A 165 -14.049 -26.229 -11.560 0.00 0.00 C +ATOM 2519 O GLY A 165 -13.416 -25.580 -12.396 0.00 0.00 O +ATOM 2520 H GLY A 165 -16.300 -25.993 -13.731 0.00 0.00 H +ATOM 2521 HA2 GLY A 165 -15.883 -27.081 -11.120 0.00 0.00 H +ATOM 2522 HA3 GLY A 165 -15.202 -27.683 -12.475 0.00 0.00 H +ATOM 2523 N ILE A 166 -13.639 -26.397 -10.306 0.00 0.00 N +ATOM 2524 CA ILE A 166 -12.387 -25.828 -9.824 0.00 0.00 C +ATOM 2525 C ILE A 166 -11.308 -26.905 -9.792 0.00 0.00 C +ATOM 2526 O ILE A 166 -11.448 -27.910 -9.097 0.00 0.00 O +ATOM 2527 CB ILE A 166 -12.552 -25.249 -8.403 0.00 0.00 C +ATOM 2528 CG1 ILE A 166 -13.756 -24.306 -8.360 0.00 0.00 C +ATOM 2529 CG2 ILE A 166 -11.291 -24.511 -7.989 0.00 0.00 C +ATOM 2530 CD ILE A 166 -13.682 -23.150 -9.336 0.00 0.00 C +ATOM 2531 H ILE A 166 -14.279 -26.960 -9.711 0.00 0.00 H +ATOM 2532 HA ILE A 166 -12.100 -25.156 -10.508 0.00 0.00 H +ATOM 2533 HB ILE A 166 -12.729 -26.004 -7.785 0.00 0.00 H +ATOM 2534 HG12 ILE A 166 -14.582 -24.839 -8.551 0.00 0.00 H +ATOM 2535 HG13 ILE A 166 -13.830 -23.936 -7.431 0.00 0.00 H +ATOM 2536 HG21 ILE A 166 -10.518 -25.143 -8.024 0.00 0.00 H +ATOM 2537 HG22 ILE A 166 -11.407 -24.165 -7.059 0.00 0.00 H +ATOM 2538 HG23 ILE A 166 -11.138 -23.751 -8.618 0.00 0.00 H +ATOM 2539 HD11 ILE A 166 -12.873 -22.600 -9.136 0.00 0.00 H +ATOM 2540 HD12 ILE A 166 -14.501 -22.587 -9.244 0.00 0.00 H +ATOM 2541 HD13 ILE A 166 -13.623 -23.507 -10.267 0.00 0.00 H +ATOM 2542 N TYR A 167 -10.231 -26.687 -10.541 0.00 0.00 N +ATOM 2543 CA TYR A 167 -9.134 -27.647 -10.608 0.00 0.00 C +ATOM 2544 C TYR A 167 -8.412 -27.807 -9.272 0.00 0.00 C +ATOM 2545 O TYR A 167 -7.175 -27.641 -9.250 0.00 0.00 O +ATOM 2546 CB TYR A 167 -8.145 -27.225 -11.689 0.00 0.00 C +ATOM 2547 CG TYR A 167 -8.708 -27.146 -13.096 0.00 0.00 C +ATOM 2548 CD1 TYR A 167 -9.276 -25.964 -13.584 0.00 0.00 C +ATOM 2549 CD2 TYR A 167 -8.694 -28.258 -13.936 0.00 0.00 C +ATOM 2550 CE1 TYR A 167 -9.832 -25.904 -14.861 0.00 0.00 C +ATOM 2551 CE2 TYR A 167 -9.250 -28.212 -15.209 0.00 0.00 C +ATOM 2552 CZ TYR A 167 -9.830 -27.038 -15.667 0.00 0.00 C +ATOM 2553 OH TYR A 167 -10.409 -27.048 -16.902 0.00 0.00 O +ATOM 2554 OXT TYR A 167 -9.086 -28.109 -8.265 0.00 0.00 O1- +ATOM 2555 H TYR A 167 -10.239 -25.790 -11.065 0.00 0.00 H +ATOM 2556 HA TYR A 167 -9.518 -28.549 -10.865 0.00 0.00 H +ATOM 2557 HB2 TYR A 167 -7.783 -26.319 -11.450 0.00 0.00 H +ATOM 2558 HB3 TYR A 167 -7.387 -27.884 -11.698 0.00 0.00 H +ATOM 2559 HD1 TYR A 167 -9.286 -25.147 -13.007 0.00 0.00 H +ATOM 2560 HD2 TYR A 167 -8.273 -29.107 -13.616 0.00 0.00 H +ATOM 2561 HE1 TYR A 167 -10.228 -25.050 -15.197 0.00 0.00 H +ATOM 2562 HE2 TYR A 167 -9.233 -29.024 -15.793 0.00 0.00 H +ATOM 2563 HH TYR A 167 -10.127 -26.234 -17.410 0.00 0.00 H +TER +ATOM 2564 N MET B 1 22.792 -7.756 5.297 0.00 0.00 N +ATOM 2565 CA MET B 1 23.945 -8.378 6.027 0.00 0.00 C +ATOM 2566 C MET B 1 23.552 -9.784 6.466 0.00 0.00 C +ATOM 2567 O MET B 1 22.426 -10.224 6.216 0.00 0.00 O +ATOM 2568 CB MET B 1 24.308 -7.545 7.260 0.00 0.00 C +ATOM 2569 CG MET B 1 24.335 -6.044 7.010 0.00 0.00 C +ATOM 2570 SD MET B 1 24.880 -5.074 8.442 0.00 0.00 S +ATOM 2571 CE MET B 1 23.960 -5.811 9.737 0.00 0.00 C +ATOM 2572 HA MET B 1 24.701 -8.444 5.384 0.00 0.00 H +ATOM 2573 HB2 MET B 1 23.638 -7.734 7.990 0.00 0.00 H +ATOM 2574 HB3 MET B 1 25.218 -7.829 7.589 0.00 0.00 H +ATOM 2575 HG2 MET B 1 24.942 -5.860 6.199 0.00 0.00 H +ATOM 2576 HG3 MET B 1 23.396 -5.746 6.710 0.00 0.00 H +ATOM 2577 HE1 MET B 1 24.415 -5.665 10.624 0.00 0.00 H +ATOM 2578 HE2 MET B 1 23.035 -5.413 9.788 0.00 0.00 H +ATOM 2579 HE3 MET B 1 23.869 -6.804 9.588 0.00 0.00 H +ATOM 2580 H1 MET B 1 22.027 -8.394 5.308 0.00 0.00 H +ATOM 2581 H2 MET B 1 22.543 -6.909 5.758 0.00 0.00 H +ATOM 2582 H3 MET B 1 23.072 -7.569 4.359 0.00 0.00 H +ATOM 2583 N LYS B 2 24.471 -10.492 7.117 0.00 0.00 N +ATOM 2584 CA LYS B 2 24.178 -11.843 7.582 0.00 0.00 C +ATOM 2585 C LYS B 2 23.032 -11.783 8.581 0.00 0.00 C +ATOM 2586 O LYS B 2 23.028 -10.941 9.475 0.00 0.00 O +ATOM 2587 CB LYS B 2 25.406 -12.463 8.238 0.00 0.00 C +ATOM 2588 CG LYS B 2 26.621 -12.593 7.328 0.00 0.00 C +ATOM 2589 CD LYS B 2 27.802 -13.218 8.047 0.00 0.00 C +ATOM 2590 CE LYS B 2 29.017 -13.356 7.162 0.00 0.00 C +ATOM 2591 NZ LYS B 2 30.144 -13.971 7.908 0.00 0.00 N1+ +ATOM 2592 H LYS B 2 25.376 -10.017 7.258 0.00 0.00 H +ATOM 2593 HA LYS B 2 23.898 -12.403 6.802 0.00 0.00 H +ATOM 2594 HB2 LYS B 2 25.665 -11.896 9.022 0.00 0.00 H +ATOM 2595 HB3 LYS B 2 25.161 -13.379 8.563 0.00 0.00 H +ATOM 2596 HG2 LYS B 2 26.378 -13.166 6.542 0.00 0.00 H +ATOM 2597 HG3 LYS B 2 26.883 -11.683 7.002 0.00 0.00 H +ATOM 2598 HD2 LYS B 2 28.040 -12.644 8.832 0.00 0.00 H +ATOM 2599 HD3 LYS B 2 27.536 -14.128 8.371 0.00 0.00 H +ATOM 2600 HE2 LYS B 2 28.789 -13.933 6.377 0.00 0.00 H +ATOM 2601 HE3 LYS B 2 29.293 -12.451 6.838 0.00 0.00 H +ATOM 2602 HZ1 LYS B 2 30.965 -13.964 7.336 0.00 0.00 H +ATOM 2603 HZ2 LYS B 2 29.912 -14.914 8.146 0.00 0.00 H +ATOM 2604 HZ3 LYS B 2 30.316 -13.449 8.743 0.00 0.00 H +ATOM 2605 N ALA B 3 22.065 -12.678 8.421 0.00 0.00 N +ATOM 2606 CA ALA B 3 20.914 -12.732 9.311 0.00 0.00 C +ATOM 2607 C ALA B 3 21.285 -13.481 10.587 0.00 0.00 C +ATOM 2608 O ALA B 3 22.131 -14.374 10.565 0.00 0.00 O +ATOM 2609 CB ALA B 3 19.747 -13.430 8.614 0.00 0.00 C +ATOM 2610 H ALA B 3 22.199 -13.326 7.618 0.00 0.00 H +ATOM 2611 HA ALA B 3 20.646 -11.797 9.556 0.00 0.00 H +ATOM 2612 HB1 ALA B 3 19.756 -13.200 7.642 0.00 0.00 H +ATOM 2613 HB2 ALA B 3 18.888 -13.126 9.022 0.00 0.00 H +ATOM 2614 HB3 ALA B 3 19.839 -14.418 8.724 0.00 0.00 H +ATOM 2615 N VAL B 4 20.650 -13.117 11.696 0.00 0.00 N +ATOM 2616 CA VAL B 4 20.924 -13.765 12.970 0.00 0.00 C +ATOM 2617 C VAL B 4 20.181 -15.096 13.015 0.00 0.00 C +ATOM 2618 O VAL B 4 20.618 -16.050 13.654 0.00 0.00 O +ATOM 2619 CB VAL B 4 20.491 -12.866 14.150 0.00 0.00 C +ATOM 2620 CG1 VAL B 4 20.778 -13.555 15.475 0.00 0.00 C +ATOM 2621 CG2 VAL B 4 21.229 -11.537 14.070 0.00 0.00 C +ATOM 2622 H VAL B 4 19.962 -12.352 11.576 0.00 0.00 H +ATOM 2623 HA VAL B 4 21.903 -13.957 13.022 0.00 0.00 H +ATOM 2624 HB VAL B 4 19.506 -12.746 14.090 0.00 0.00 H +ATOM 2625 HG11 VAL B 4 20.300 -13.076 16.212 0.00 0.00 H +ATOM 2626 HG12 VAL B 4 20.462 -14.503 15.435 0.00 0.00 H +ATOM 2627 HG13 VAL B 4 21.762 -13.540 15.653 0.00 0.00 H +ATOM 2628 HG21 VAL B 4 21.757 -11.504 13.222 0.00 0.00 H +ATOM 2629 HG22 VAL B 4 21.844 -11.454 14.854 0.00 0.00 H +ATOM 2630 HG23 VAL B 4 20.565 -10.790 14.082 0.00 0.00 H +ATOM 2631 N VAL B 5 19.052 -15.146 12.320 0.00 0.00 N +ATOM 2632 CA VAL B 5 18.235 -16.348 12.235 0.00 0.00 C +ATOM 2633 C VAL B 5 17.593 -16.329 10.846 0.00 0.00 C +ATOM 2634 O VAL B 5 17.490 -15.272 10.231 0.00 0.00 O +ATOM 2635 CB VAL B 5 17.169 -16.333 13.316 0.00 0.00 C +ATOM 2636 CG1 VAL B 5 16.260 -17.571 13.293 0.00 0.00 C +ATOM 2637 CG2 VAL B 5 17.759 -16.146 14.711 0.00 0.00 C +ATOM 2638 H VAL B 5 18.801 -14.251 11.840 0.00 0.00 H +ATOM 2639 HA VAL B 5 18.828 -17.137 12.285 0.00 0.00 H +ATOM 2640 HB VAL B 5 16.568 -15.541 13.157 0.00 0.00 H +ATOM 2641 HG11 VAL B 5 16.820 -18.385 13.156 0.00 0.00 H +ATOM 2642 HG12 VAL B 5 15.776 -17.637 14.163 0.00 0.00 H +ATOM 2643 HG13 VAL B 5 15.604 -17.481 12.547 0.00 0.00 H +ATOM 2644 HG21 VAL B 5 17.483 -16.913 15.289 0.00 0.00 H +ATOM 2645 HG22 VAL B 5 17.418 -15.291 15.099 0.00 0.00 H +ATOM 2646 HG23 VAL B 5 18.755 -16.114 14.644 0.00 0.00 H +ATOM 2647 N PRO B 6 17.165 -17.497 10.334 0.00 0.00 N +ATOM 2648 CA PRO B 6 16.536 -17.578 9.009 0.00 0.00 C +ATOM 2649 C PRO B 6 15.388 -16.580 8.925 0.00 0.00 C +ATOM 2650 O PRO B 6 14.576 -16.493 9.839 0.00 0.00 O +ATOM 2651 CB PRO B 6 16.039 -19.018 8.947 0.00 0.00 C +ATOM 2652 CG PRO B 6 16.998 -19.753 9.839 0.00 0.00 C +ATOM 2653 CD PRO B 6 17.154 -18.812 11.000 0.00 0.00 C +ATOM 2654 HA PRO B 6 17.208 -17.414 8.286 0.00 0.00 H +ATOM 2655 HB2 PRO B 6 15.106 -19.090 9.295 0.00 0.00 H +ATOM 2656 HB3 PRO B 6 16.080 -19.371 8.015 0.00 0.00 H +ATOM 2657 HG2 PRO B 6 16.609 -20.620 10.129 0.00 0.00 H +ATOM 2658 HG3 PRO B 6 17.864 -19.897 9.374 0.00 0.00 H +ATOM 2659 HD2 PRO B 6 16.387 -18.878 11.631 0.00 0.00 H +ATOM 2660 HD3 PRO B 6 18.011 -18.966 11.485 0.00 0.00 H +ATOM 2661 N THR B 7 15.311 -15.846 7.821 0.00 0.00 N +ATOM 2662 CA THR B 7 14.269 -14.837 7.649 0.00 0.00 C +ATOM 2663 C THR B 7 13.359 -15.085 6.447 0.00 0.00 C +ATOM 2664 O THR B 7 12.245 -14.561 6.377 0.00 0.00 O +ATOM 2665 CB THR B 7 14.933 -13.443 7.525 0.00 0.00 C +ATOM 2666 CG2 THR B 7 14.078 -12.493 6.742 0.00 0.00 C +ATOM 2667 OG1 THR B 7 15.183 -12.921 8.835 0.00 0.00 O +ATOM 2668 H THR B 7 16.037 -16.046 7.109 0.00 0.00 H +ATOM 2669 HA THR B 7 13.690 -14.830 8.487 0.00 0.00 H +ATOM 2670 HB THR B 7 15.825 -13.550 7.047 0.00 0.00 H +ATOM 2671 HG1 THR B 7 15.852 -13.495 9.319 0.00 0.00 H +ATOM 2672 HG21 THR B 7 13.399 -12.054 7.343 0.00 0.00 H +ATOM 2673 HG22 THR B 7 13.588 -12.982 6.011 0.00 0.00 H +ATOM 2674 HG23 THR B 7 14.645 -11.774 6.322 0.00 0.00 H +ATOM 2675 N GLY B 8 13.837 -15.878 5.499 0.00 0.00 N +ATOM 2676 CA GLY B 8 13.052 -16.149 4.309 0.00 0.00 C +ATOM 2677 C GLY B 8 11.776 -16.940 4.524 0.00 0.00 C +ATOM 2678 O GLY B 8 11.799 -18.056 5.050 0.00 0.00 O +ATOM 2679 H GLY B 8 14.774 -16.267 5.676 0.00 0.00 H +ATOM 2680 HA2 GLY B 8 12.817 -15.256 3.853 0.00 0.00 H +ATOM 2681 HA3 GLY B 8 13.641 -16.647 3.627 0.00 0.00 H +ATOM 2682 N LYS B 9 10.651 -16.347 4.140 0.00 0.00 N +ATOM 2683 CA LYS B 9 9.363 -17.018 4.235 0.00 0.00 C +ATOM 2684 C LYS B 9 8.873 -17.115 2.800 0.00 0.00 C +ATOM 2685 O LYS B 9 8.416 -16.133 2.206 0.00 0.00 O +ATOM 2686 CB LYS B 9 8.394 -16.231 5.120 0.00 0.00 C +ATOM 2687 CG LYS B 9 8.742 -16.352 6.603 0.00 0.00 C +ATOM 2688 CD LYS B 9 7.666 -15.770 7.516 0.00 0.00 C +ATOM 2689 CE LYS B 9 7.648 -14.254 7.477 0.00 0.00 C +ATOM 2690 NZ LYS B 9 6.659 -13.703 8.441 0.00 0.00 N1+ +ATOM 2691 H LYS B 9 10.770 -15.382 3.774 0.00 0.00 H +ATOM 2692 HA LYS B 9 9.493 -17.926 4.592 0.00 0.00 H +ATOM 2693 HB2 LYS B 9 8.443 -15.276 4.866 0.00 0.00 H +ATOM 2694 HB3 LYS B 9 7.482 -16.591 4.984 0.00 0.00 H +ATOM 2695 HG2 LYS B 9 8.865 -17.324 6.829 0.00 0.00 H +ATOM 2696 HG3 LYS B 9 9.606 -15.869 6.775 0.00 0.00 H +ATOM 2697 HD2 LYS B 9 6.778 -16.109 7.217 0.00 0.00 H +ATOM 2698 HD3 LYS B 9 7.847 -16.064 8.451 0.00 0.00 H +ATOM 2699 HE2 LYS B 9 8.560 -13.911 7.708 0.00 0.00 H +ATOM 2700 HE3 LYS B 9 7.408 -13.954 6.552 0.00 0.00 H +ATOM 2701 HZ1 LYS B 9 7.142 -13.277 9.206 0.00 0.00 H +ATOM 2702 HZ2 LYS B 9 6.080 -14.443 8.782 0.00 0.00 H +ATOM 2703 HZ3 LYS B 9 6.092 -13.019 7.981 0.00 0.00 H +ATOM 2704 N ILE B 10 8.998 -18.322 2.249 0.00 0.00 N +ATOM 2705 CA ILE B 10 8.650 -18.608 0.861 0.00 0.00 C +ATOM 2706 C ILE B 10 7.226 -19.037 0.573 0.00 0.00 C +ATOM 2707 O ILE B 10 6.686 -19.922 1.235 0.00 0.00 O +ATOM 2708 CB ILE B 10 9.532 -19.748 0.288 0.00 0.00 C +ATOM 2709 CG1 ILE B 10 11.007 -19.492 0.593 0.00 0.00 C +ATOM 2710 CG2 ILE B 10 9.275 -19.907 -1.202 0.00 0.00 C +ATOM 2711 CD ILE B 10 11.555 -18.267 -0.016 0.00 0.00 C +ATOM 2712 H ILE B 10 9.370 -19.053 2.903 0.00 0.00 H +ATOM 2713 HA ILE B 10 8.800 -17.728 0.348 0.00 0.00 H +ATOM 2714 HB ILE B 10 9.262 -20.592 0.738 0.00 0.00 H +ATOM 2715 HG12 ILE B 10 11.111 -19.452 1.594 0.00 0.00 H +ATOM 2716 HG13 ILE B 10 11.527 -20.292 0.269 0.00 0.00 H +ATOM 2717 HG21 ILE B 10 8.301 -20.072 -1.348 0.00 0.00 H +ATOM 2718 HG22 ILE B 10 9.806 -20.681 -1.542 0.00 0.00 H +ATOM 2719 HG23 ILE B 10 9.553 -19.070 -1.670 0.00 0.00 H +ATOM 2720 HD11 ILE B 10 11.476 -18.308 -1.018 0.00 0.00 H +ATOM 2721 HD12 ILE B 10 12.526 -18.160 0.224 0.00 0.00 H +ATOM 2722 HD13 ILE B 10 11.054 -17.458 0.311 0.00 0.00 H +ATOM 2723 N TYR B 11 6.626 -18.405 -0.426 0.00 0.00 N +ATOM 2724 CA TYR B 11 5.308 -18.811 -0.883 0.00 0.00 C +ATOM 2725 C TYR B 11 5.692 -19.562 -2.158 0.00 0.00 C +ATOM 2726 O TYR B 11 6.125 -18.946 -3.139 0.00 0.00 O +ATOM 2727 CB TYR B 11 4.422 -17.629 -1.258 0.00 0.00 C +ATOM 2728 CG TYR B 11 3.083 -18.093 -1.767 0.00 0.00 C +ATOM 2729 CD1 TYR B 11 2.130 -18.614 -0.892 0.00 0.00 C +ATOM 2730 CD2 TYR B 11 2.793 -18.087 -3.132 0.00 0.00 C +ATOM 2731 CE1 TYR B 11 0.924 -19.122 -1.360 0.00 0.00 C +ATOM 2732 CE2 TYR B 11 1.588 -18.593 -3.611 0.00 0.00 C +ATOM 2733 CZ TYR B 11 0.660 -19.108 -2.715 0.00 0.00 C +ATOM 2734 OH TYR B 11 -0.537 -19.604 -3.170 0.00 0.00 O +ATOM 2735 H TYR B 11 7.163 -17.622 -0.838 0.00 0.00 H +ATOM 2736 HA TYR B 11 4.939 -19.449 -0.257 0.00 0.00 H +ATOM 2737 HB2 TYR B 11 4.278 -17.077 -0.453 0.00 0.00 H +ATOM 2738 HB3 TYR B 11 4.869 -17.117 -1.974 0.00 0.00 H +ATOM 2739 HD1 TYR B 11 2.317 -18.623 0.092 0.00 0.00 H +ATOM 2740 HD2 TYR B 11 3.458 -17.714 -3.773 0.00 0.00 H +ATOM 2741 HE1 TYR B 11 0.253 -19.494 -0.717 0.00 0.00 H +ATOM 2742 HE2 TYR B 11 1.393 -18.586 -4.588 0.00 0.00 H +ATOM 2743 HH TYR B 11 -0.714 -19.247 -4.086 0.00 0.00 H +ATOM 2744 N LEU B 12 5.568 -20.884 -2.132 0.00 0.00 N +ATOM 2745 CA LEU B 12 5.933 -21.701 -3.283 0.00 0.00 C +ATOM 2746 C LEU B 12 4.754 -21.899 -4.221 0.00 0.00 C +ATOM 2747 O LEU B 12 3.937 -22.810 -4.040 0.00 0.00 O +ATOM 2748 CB LEU B 12 6.472 -23.056 -2.806 0.00 0.00 C +ATOM 2749 CG LEU B 12 7.044 -24.008 -3.862 0.00 0.00 C +ATOM 2750 CD1 LEU B 12 8.087 -23.287 -4.720 0.00 0.00 C +ATOM 2751 CD2 LEU B 12 7.660 -25.218 -3.158 0.00 0.00 C +ATOM 2752 H LEU B 12 5.199 -21.273 -1.246 0.00 0.00 H +ATOM 2753 HA LEU B 12 6.669 -21.231 -3.789 0.00 0.00 H +ATOM 2754 HB2 LEU B 12 7.202 -22.876 -2.143 0.00 0.00 H +ATOM 2755 HB3 LEU B 12 5.723 -23.537 -2.347 0.00 0.00 H +ATOM 2756 HG LEU B 12 6.303 -24.329 -4.447 0.00 0.00 H +ATOM 2757 HD11 LEU B 12 7.658 -22.510 -5.178 0.00 0.00 H +ATOM 2758 HD12 LEU B 12 8.449 -23.921 -5.402 0.00 0.00 H +ATOM 2759 HD13 LEU B 12 8.829 -22.963 -4.135 0.00 0.00 H +ATOM 2760 HD21 LEU B 12 8.390 -24.911 -2.549 0.00 0.00 H +ATOM 2761 HD22 LEU B 12 6.955 -25.686 -2.627 0.00 0.00 H +ATOM 2762 HD23 LEU B 12 8.035 -25.843 -3.841 0.00 0.00 H +ATOM 2763 N GLY B 13 4.675 -21.038 -5.229 0.00 0.00 N +ATOM 2764 CA GLY B 13 3.589 -21.109 -6.184 0.00 0.00 C +ATOM 2765 C GLY B 13 3.917 -22.043 -7.327 0.00 0.00 C +ATOM 2766 O GLY B 13 5.031 -22.026 -7.858 0.00 0.00 O +ATOM 2767 H GLY B 13 5.435 -20.337 -5.267 0.00 0.00 H +ATOM 2768 HA2 GLY B 13 2.751 -21.431 -5.719 0.00 0.00 H +ATOM 2769 HA3 GLY B 13 3.400 -20.185 -6.550 0.00 0.00 H +ATOM 2770 N SER B 14 2.944 -22.858 -7.716 0.00 0.00 N +ATOM 2771 CA SER B 14 3.162 -23.805 -8.796 0.00 0.00 C +ATOM 2772 C SER B 14 1.919 -24.562 -9.205 0.00 0.00 C +ATOM 2773 O SER B 14 1.033 -24.810 -8.389 0.00 0.00 O +ATOM 2774 CB SER B 14 4.218 -24.833 -8.396 0.00 0.00 C +ATOM 2775 OG SER B 14 4.183 -25.932 -9.289 0.00 0.00 O +ATOM 2776 H SER B 14 2.055 -22.761 -7.202 0.00 0.00 H +ATOM 2777 HA SER B 14 3.492 -23.282 -9.607 0.00 0.00 H +ATOM 2778 HB2 SER B 14 5.112 -24.409 -8.438 0.00 0.00 H +ATOM 2779 HB3 SER B 14 4.022 -25.154 -7.479 0.00 0.00 H +ATOM 2780 HG SER B 14 3.249 -26.282 -9.350 0.00 0.00 H +ATOM 2781 N PRO B 15 1.837 -24.939 -10.489 0.00 0.00 N +ATOM 2782 CA PRO B 15 0.685 -25.692 -10.999 0.00 0.00 C +ATOM 2783 C PRO B 15 0.811 -27.093 -10.404 0.00 0.00 C +ATOM 2784 O PRO B 15 1.881 -27.458 -9.910 0.00 0.00 O +ATOM 2785 CB PRO B 15 0.912 -25.700 -12.512 0.00 0.00 C +ATOM 2786 CG PRO B 15 1.751 -24.470 -12.748 0.00 0.00 C +ATOM 2787 CD PRO B 15 2.712 -24.506 -11.592 0.00 0.00 C +ATOM 2788 HA PRO B 15 -0.164 -25.269 -10.739 0.00 0.00 H +ATOM 2789 HB2 PRO B 15 1.403 -26.521 -12.794 0.00 0.00 H +ATOM 2790 HB3 PRO B 15 0.047 -25.636 -13.003 0.00 0.00 H +ATOM 2791 HG2 PRO B 15 2.228 -24.538 -13.615 0.00 0.00 H +ATOM 2792 HG3 PRO B 15 1.185 -23.656 -12.721 0.00 0.00 H +ATOM 2793 HD2 PRO B 15 3.440 -25.166 -11.742 0.00 0.00 H +ATOM 2794 HD3 PRO B 15 3.094 -23.606 -11.405 0.00 0.00 H +ATOM 2795 N PHE B 16 -0.259 -27.878 -10.442 0.00 0.00 N +ATOM 2796 CA PHE B 16 -0.180 -29.224 -9.890 0.00 0.00 C +ATOM 2797 C PHE B 16 -0.958 -30.249 -10.728 0.00 0.00 C +ATOM 2798 O PHE B 16 -1.346 -29.968 -11.868 0.00 0.00 O +ATOM 2799 CB PHE B 16 -0.669 -29.209 -8.439 0.00 0.00 C +ATOM 2800 CG PHE B 16 0.138 -30.077 -7.515 0.00 0.00 C +ATOM 2801 CD1 PHE B 16 1.521 -29.956 -7.457 0.00 0.00 C +ATOM 2802 CD2 PHE B 16 -0.484 -31.008 -6.690 0.00 0.00 C +ATOM 2803 CE1 PHE B 16 2.276 -30.745 -6.596 0.00 0.00 C +ATOM 2804 CE2 PHE B 16 0.263 -31.804 -5.823 0.00 0.00 C +ATOM 2805 CZ PHE B 16 1.646 -31.671 -5.778 0.00 0.00 C +ATOM 2806 H PHE B 16 -1.097 -27.475 -10.870 0.00 0.00 H +ATOM 2807 HA PHE B 16 0.791 -29.504 -9.926 0.00 0.00 H +ATOM 2808 HB2 PHE B 16 -0.613 -28.278 -8.111 0.00 0.00 H +ATOM 2809 HB3 PHE B 16 -1.602 -29.538 -8.431 0.00 0.00 H +ATOM 2810 HD1 PHE B 16 1.985 -29.292 -8.040 0.00 0.00 H +ATOM 2811 HD2 PHE B 16 -1.478 -31.108 -6.717 0.00 0.00 H +ATOM 2812 HE1 PHE B 16 3.276 -30.639 -6.574 0.00 0.00 H +ATOM 2813 HE2 PHE B 16 -0.207 -32.476 -5.232 0.00 0.00 H +ATOM 2814 HZ PHE B 16 2.186 -32.239 -5.159 0.00 0.00 H +ATOM 2815 N TYR B 17 -1.163 -31.441 -10.172 0.00 0.00 N +ATOM 2816 CA TYR B 17 -1.880 -32.508 -10.859 0.00 0.00 C +ATOM 2817 C TYR B 17 -1.036 -33.107 -11.979 0.00 0.00 C +ATOM 2818 O TYR B 17 -1.002 -34.330 -12.153 0.00 0.00 O +ATOM 2819 CB TYR B 17 -3.206 -31.990 -11.419 0.00 0.00 C +ATOM 2820 CG TYR B 17 -3.364 -30.488 -11.329 0.00 0.00 C +ATOM 2821 CD1 TYR B 17 -3.664 -29.876 -10.119 0.00 0.00 C +ATOM 2822 CD2 TYR B 17 -3.213 -29.689 -12.454 0.00 0.00 C +ATOM 2823 CE1 TYR B 17 -3.810 -28.506 -10.028 0.00 0.00 C +ATOM 2824 CE2 TYR B 17 -3.356 -28.316 -12.383 0.00 0.00 C +ATOM 2825 CZ TYR B 17 -3.653 -27.727 -11.169 0.00 0.00 C +ATOM 2826 OH TYR B 17 -3.797 -26.361 -11.086 0.00 0.00 O +ATOM 2827 H TYR B 17 -0.769 -31.543 -9.212 0.00 0.00 H +ATOM 2828 HA TYR B 17 -2.078 -33.238 -10.192 0.00 0.00 H +ATOM 2829 HB2 TYR B 17 -3.264 -32.253 -12.379 0.00 0.00 H +ATOM 2830 HB3 TYR B 17 -3.949 -32.412 -10.905 0.00 0.00 H +ATOM 2831 HD1 TYR B 17 -3.777 -30.440 -9.296 0.00 0.00 H +ATOM 2832 HD2 TYR B 17 -2.995 -30.116 -13.333 0.00 0.00 H +ATOM 2833 HE1 TYR B 17 -4.025 -28.073 -9.153 0.00 0.00 H +ATOM 2834 HE2 TYR B 17 -3.246 -27.753 -13.202 0.00 0.00 H +ATOM 2835 HH TYR B 17 -3.435 -25.942 -11.917 0.00 0.00 H +ATOM 2836 N SER B 18 -0.361 -32.255 -12.748 0.00 0.00 N +ATOM 2837 CA SER B 18 0.374 -32.709 -13.932 0.00 0.00 C +ATOM 2838 C SER B 18 1.641 -33.394 -13.429 0.00 0.00 C +ATOM 2839 O SER B 18 2.302 -32.917 -12.508 0.00 0.00 O +ATOM 2840 CB SER B 18 0.740 -31.536 -14.830 0.00 0.00 C +ATOM 2841 OG SER B 18 1.557 -30.591 -14.163 0.00 0.00 O +ATOM 2842 H SER B 18 -0.399 -31.266 -12.444 0.00 0.00 H +ATOM 2843 HA SER B 18 -0.178 -33.386 -14.398 0.00 0.00 H +ATOM 2844 HB2 SER B 18 1.232 -31.881 -15.629 0.00 0.00 H +ATOM 2845 HB3 SER B 18 -0.100 -31.082 -15.128 0.00 0.00 H +ATOM 2846 HG SER B 18 1.027 -29.765 -13.975 0.00 0.00 H +ATOM 2847 N ASP B 19 1.969 -34.515 -14.056 0.00 0.00 N +ATOM 2848 CA ASP B 19 3.137 -35.313 -13.704 0.00 0.00 C +ATOM 2849 C ASP B 19 4.419 -34.513 -13.485 0.00 0.00 C +ATOM 2850 O ASP B 19 4.980 -34.516 -12.393 0.00 0.00 O +ATOM 2851 CB ASP B 19 3.379 -36.363 -14.793 0.00 0.00 C +ATOM 2852 CG ASP B 19 4.536 -37.287 -14.468 0.00 0.00 C +ATOM 2853 OD1 ASP B 19 5.672 -36.795 -14.303 0.00 0.00 O +ATOM 2854 OD2 ASP B 19 4.307 -38.512 -14.381 0.00 0.00 O1- +ATOM 2855 H ASP B 19 1.314 -34.781 -14.831 0.00 0.00 H +ATOM 2856 HA ASP B 19 2.926 -35.779 -12.820 0.00 0.00 H +ATOM 2857 HB2 ASP B 19 2.552 -36.905 -14.884 0.00 0.00 H +ATOM 2858 HB3 ASP B 19 3.578 -35.885 -15.640 0.00 0.00 H +ATOM 2859 N ALA B 20 4.881 -33.841 -14.532 0.00 0.00 N +ATOM 2860 CA ALA B 20 6.114 -33.062 -14.469 0.00 0.00 C +ATOM 2861 C ALA B 20 6.055 -31.913 -13.464 0.00 0.00 C +ATOM 2862 O ALA B 20 7.061 -31.566 -12.836 0.00 0.00 O +ATOM 2863 CB ALA B 20 6.457 -32.524 -15.861 0.00 0.00 C +ATOM 2864 H ALA B 20 4.297 -33.916 -15.390 0.00 0.00 H +ATOM 2865 HA ALA B 20 6.875 -33.681 -14.202 0.00 0.00 H +ATOM 2866 HB1 ALA B 20 5.669 -32.640 -16.463 0.00 0.00 H +ATOM 2867 HB2 ALA B 20 7.236 -33.029 -16.227 0.00 0.00 H +ATOM 2868 HB3 ALA B 20 6.687 -31.555 -15.792 0.00 0.00 H +ATOM 2869 N GLN B 21 4.875 -31.329 -13.312 0.00 0.00 N +ATOM 2870 CA GLN B 21 4.690 -30.212 -12.396 0.00 0.00 C +ATOM 2871 C GLN B 21 4.790 -30.644 -10.937 0.00 0.00 C +ATOM 2872 O GLN B 21 5.297 -29.902 -10.101 0.00 0.00 O +ATOM 2873 CB GLN B 21 3.340 -29.550 -12.660 0.00 0.00 C +ATOM 2874 CG GLN B 21 3.175 -29.071 -14.086 0.00 0.00 C +ATOM 2875 CD GLN B 21 1.832 -28.426 -14.321 0.00 0.00 C +ATOM 2876 NE2 GLN B 21 1.778 -27.491 -15.263 0.00 0.00 N +ATOM 2877 OE1 GLN B 21 0.847 -28.775 -13.673 0.00 0.00 O +ATOM 2878 H GLN B 21 4.110 -31.728 -13.890 0.00 0.00 H +ATOM 2879 HA GLN B 21 5.427 -29.541 -12.569 0.00 0.00 H +ATOM 2880 HB2 GLN B 21 2.615 -30.210 -12.465 0.00 0.00 H +ATOM 2881 HB3 GLN B 21 3.244 -28.761 -12.051 0.00 0.00 H +ATOM 2882 HG2 GLN B 21 3.891 -28.402 -14.286 0.00 0.00 H +ATOM 2883 HG3 GLN B 21 3.268 -29.854 -14.701 0.00 0.00 H +ATOM 2884 HE21 GLN B 21 0.901 -27.022 -15.486 0.00 0.00 H +ATOM 2885 HE22 GLN B 21 2.637 -27.254 -15.757 0.00 0.00 H +ATOM 2886 N ARG B 22 4.304 -31.842 -10.626 0.00 0.00 N +ATOM 2887 CA ARG B 22 4.373 -32.334 -9.257 0.00 0.00 C +ATOM 2888 C ARG B 22 5.826 -32.612 -8.910 0.00 0.00 C +ATOM 2889 O ARG B 22 6.290 -32.303 -7.811 0.00 0.00 O +ATOM 2890 CB ARG B 22 3.548 -33.608 -9.103 0.00 0.00 C +ATOM 2891 CG ARG B 22 2.062 -33.376 -9.242 0.00 0.00 C +ATOM 2892 CD ARG B 22 1.281 -34.617 -8.888 0.00 0.00 C +ATOM 2893 NE ARG B 22 -0.135 -34.320 -8.711 0.00 0.00 N +ATOM 2894 CZ ARG B 22 -1.012 -35.167 -8.185 0.00 0.00 C +ATOM 2895 NH1 ARG B 22 -0.617 -36.370 -7.787 0.00 0.00 N1+ +ATOM 2896 NH2 ARG B 22 -2.283 -34.809 -8.045 0.00 0.00 N +ATOM 2897 H ARG B 22 3.891 -32.369 -11.409 0.00 0.00 H +ATOM 2898 HA ARG B 22 4.023 -31.630 -8.640 0.00 0.00 H +ATOM 2899 HB2 ARG B 22 3.832 -34.249 -9.807 0.00 0.00 H +ATOM 2900 HB3 ARG B 22 3.722 -33.984 -8.200 0.00 0.00 H +ATOM 2901 HG2 ARG B 22 1.780 -32.642 -8.629 0.00 0.00 H +ATOM 2902 HG3 ARG B 22 1.849 -33.131 -10.185 0.00 0.00 H +ATOM 2903 HD2 ARG B 22 1.388 -35.277 -9.625 0.00 0.00 H +ATOM 2904 HD3 ARG B 22 1.647 -34.986 -8.039 0.00 0.00 H +ATOM 2905 HE ARG B 22 -0.469 -33.418 -9.006 0.00 0.00 H +ATOM 2906 HH11 ARG B 22 0.337 -36.640 -7.860 0.00 0.00 H +ATOM 2907 HH12 ARG B 22 -1.297 -37.013 -7.405 0.00 0.00 H +ATOM 2908 HH21 ARG B 22 -2.575 -33.889 -8.320 0.00 0.00 H +ATOM 2909 HH22 ARG B 22 -2.949 -35.447 -7.668 0.00 0.00 H +ATOM 2910 N GLU B 23 6.536 -33.192 -9.870 0.00 0.00 N +ATOM 2911 CA GLU B 23 7.945 -33.519 -9.720 0.00 0.00 C +ATOM 2912 C GLU B 23 8.751 -32.254 -9.431 0.00 0.00 C +ATOM 2913 O GLU B 23 9.615 -32.242 -8.552 0.00 0.00 O +ATOM 2914 CB GLU B 23 8.448 -34.186 -11.005 0.00 0.00 C +ATOM 2915 CG GLU B 23 9.953 -34.353 -11.100 0.00 0.00 C +ATOM 2916 CD GLU B 23 10.381 -34.962 -12.425 0.00 0.00 C +ATOM 2917 OE1 GLU B 23 9.959 -34.446 -13.483 0.00 0.00 O +ATOM 2918 OE2 GLU B 23 11.143 -35.952 -12.411 0.00 0.00 O1- +ATOM 2919 H GLU B 23 5.994 -33.393 -10.743 0.00 0.00 H +ATOM 2920 HA GLU B 23 8.067 -34.170 -8.966 0.00 0.00 H +ATOM 2921 HB2 GLU B 23 8.042 -35.087 -11.051 0.00 0.00 H +ATOM 2922 HB3 GLU B 23 8.159 -33.624 -11.765 0.00 0.00 H +ATOM 2923 HG2 GLU B 23 10.368 -33.467 -11.034 0.00 0.00 H +ATOM 2924 HG3 GLU B 23 10.245 -34.961 -10.388 0.00 0.00 H +ATOM 2925 N ARG B 24 8.472 -31.196 -10.186 0.00 0.00 N +ATOM 2926 CA ARG B 24 9.169 -29.923 -10.001 0.00 0.00 C +ATOM 2927 C ARG B 24 8.929 -29.436 -8.579 0.00 0.00 C +ATOM 2928 O ARG B 24 9.865 -29.065 -7.873 0.00 0.00 O +ATOM 2929 CB ARG B 24 8.649 -28.884 -10.993 0.00 0.00 C +ATOM 2930 CG ARG B 24 8.941 -29.214 -12.442 0.00 0.00 C +ATOM 2931 CD ARG B 24 8.074 -28.381 -13.372 0.00 0.00 C +ATOM 2932 NE ARG B 24 8.313 -28.693 -14.775 0.00 0.00 N +ATOM 2933 CZ ARG B 24 7.522 -28.300 -15.768 0.00 0.00 C +ATOM 2934 NH1 ARG B 24 6.436 -27.581 -15.512 0.00 0.00 N1+ +ATOM 2935 NH2 ARG B 24 7.816 -28.623 -17.021 0.00 0.00 N +ATOM 2936 H ARG B 24 7.737 -31.347 -10.899 0.00 0.00 H +ATOM 2937 HA ARG B 24 10.148 -30.069 -10.131 0.00 0.00 H +ATOM 2938 HB2 ARG B 24 7.661 -28.815 -10.882 0.00 0.00 H +ATOM 2939 HB3 ARG B 24 9.077 -28.010 -10.781 0.00 0.00 H +ATOM 2940 HG2 ARG B 24 9.894 -29.015 -12.646 0.00 0.00 H +ATOM 2941 HG3 ARG B 24 8.744 -30.174 -12.613 0.00 0.00 H +ATOM 2942 HD2 ARG B 24 7.119 -28.564 -13.150 0.00 0.00 H +ATOM 2943 HD3 ARG B 24 8.281 -27.419 -13.207 0.00 0.00 H +ATOM 2944 HE ARG B 24 9.125 -29.239 -15.007 0.00 0.00 H +ATOM 2945 HH11 ARG B 24 6.215 -27.313 -14.580 0.00 0.00 H +ATOM 2946 HH12 ARG B 24 5.834 -27.305 -16.274 0.00 0.00 H +ATOM 2947 HH21 ARG B 24 8.649 -29.148 -17.219 0.00 0.00 H +ATOM 2948 HH22 ARG B 24 7.217 -28.347 -17.767 0.00 0.00 H +ATOM 2949 N ALA B 25 7.665 -29.446 -8.172 0.00 0.00 N +ATOM 2950 CA ALA B 25 7.281 -29.017 -6.832 0.00 0.00 C +ATOM 2951 C ALA B 25 8.038 -29.822 -5.782 0.00 0.00 C +ATOM 2952 O ALA B 25 8.623 -29.259 -4.860 0.00 0.00 O +ATOM 2953 CB ALA B 25 5.772 -29.188 -6.640 0.00 0.00 C +ATOM 2954 H ALA B 25 6.982 -29.782 -8.882 0.00 0.00 H +ATOM 2955 HA ALA B 25 7.515 -28.046 -6.722 0.00 0.00 H +ATOM 2956 HB1 ALA B 25 5.595 -30.049 -6.168 0.00 0.00 H +ATOM 2957 HB2 ALA B 25 5.325 -29.197 -7.532 0.00 0.00 H +ATOM 2958 HB3 ALA B 25 5.421 -28.429 -6.096 0.00 0.00 H +ATOM 2959 N ALA B 26 8.037 -31.142 -5.934 0.00 0.00 N +ATOM 2960 CA ALA B 26 8.724 -32.016 -4.988 0.00 0.00 C +ATOM 2961 C ALA B 26 10.211 -31.690 -4.892 0.00 0.00 C +ATOM 2962 O ALA B 26 10.775 -31.628 -3.799 0.00 0.00 O +ATOM 2963 CB ALA B 26 8.536 -33.471 -5.397 0.00 0.00 C +ATOM 2964 H ALA B 26 7.519 -31.488 -6.762 0.00 0.00 H +ATOM 2965 HA ALA B 26 8.309 -31.894 -4.074 0.00 0.00 H +ATOM 2966 HB1 ALA B 26 9.252 -33.731 -6.045 0.00 0.00 H +ATOM 2967 HB2 ALA B 26 7.641 -33.584 -5.828 0.00 0.00 H +ATOM 2968 HB3 ALA B 26 8.592 -34.055 -4.588 0.00 0.00 H +ATOM 2969 N LYS B 27 10.846 -31.489 -6.040 0.00 0.00 N +ATOM 2970 CA LYS B 27 12.269 -31.185 -6.068 0.00 0.00 C +ATOM 2971 C LYS B 27 12.551 -29.803 -5.474 0.00 0.00 C +ATOM 2972 O LYS B 27 13.567 -29.598 -4.811 0.00 0.00 O +ATOM 2973 CB LYS B 27 12.788 -31.257 -7.503 0.00 0.00 C +ATOM 2974 CG LYS B 27 14.290 -31.091 -7.634 0.00 0.00 C +ATOM 2975 CD LYS B 27 14.719 -31.270 -9.081 0.00 0.00 C +ATOM 2976 CE LYS B 27 16.210 -31.039 -9.265 0.00 0.00 C +ATOM 2977 NZ LYS B 27 16.603 -31.169 -10.696 0.00 0.00 N1+ +ATOM 2978 H LYS B 27 10.257 -31.565 -6.888 0.00 0.00 H +ATOM 2979 HA LYS B 27 12.764 -31.874 -5.523 0.00 0.00 H +ATOM 2980 HB2 LYS B 27 12.535 -32.147 -7.882 0.00 0.00 H +ATOM 2981 HB3 LYS B 27 12.343 -30.533 -8.032 0.00 0.00 H +ATOM 2982 HG2 LYS B 27 14.546 -30.177 -7.332 0.00 0.00 H +ATOM 2983 HG3 LYS B 27 14.747 -31.777 -7.074 0.00 0.00 H +ATOM 2984 HD2 LYS B 27 14.504 -32.200 -9.368 0.00 0.00 H +ATOM 2985 HD3 LYS B 27 14.225 -30.616 -9.648 0.00 0.00 H +ATOM 2986 HE2 LYS B 27 16.439 -30.119 -8.943 0.00 0.00 H +ATOM 2987 HE3 LYS B 27 16.714 -31.714 -8.723 0.00 0.00 H +ATOM 2988 HZ1 LYS B 27 16.299 -32.055 -11.043 0.00 0.00 H +ATOM 2989 HZ2 LYS B 27 17.597 -31.101 -10.774 0.00 0.00 H +ATOM 2990 HZ3 LYS B 27 16.175 -30.437 -11.225 0.00 0.00 H +ATOM 2991 N ALA B 28 11.645 -28.861 -5.716 0.00 0.00 N +ATOM 2992 CA ALA B 28 11.789 -27.504 -5.199 0.00 0.00 C +ATOM 2993 C ALA B 28 11.869 -27.540 -3.675 0.00 0.00 C +ATOM 2994 O ALA B 28 12.735 -26.910 -3.069 0.00 0.00 O +ATOM 2995 CB ALA B 28 10.605 -26.651 -5.643 0.00 0.00 C +ATOM 2996 H ALA B 28 10.839 -29.170 -6.295 0.00 0.00 H +ATOM 2997 HA ALA B 28 12.639 -27.109 -5.554 0.00 0.00 H +ATOM 2998 HB1 ALA B 28 10.207 -27.041 -6.472 0.00 0.00 H +ATOM 2999 HB2 ALA B 28 10.917 -25.720 -5.829 0.00 0.00 H +ATOM 3000 HB3 ALA B 28 9.917 -26.634 -4.919 0.00 0.00 H +ATOM 3001 N LYS B 29 10.959 -28.287 -3.059 0.00 0.00 N +ATOM 3002 CA LYS B 29 10.936 -28.409 -1.608 0.00 0.00 C +ATOM 3003 C LYS B 29 12.271 -28.902 -1.072 0.00 0.00 C +ATOM 3004 O LYS B 29 12.822 -28.325 -0.135 0.00 0.00 O +ATOM 3005 CB LYS B 29 9.840 -29.373 -1.175 0.00 0.00 C +ATOM 3006 CG LYS B 29 8.442 -28.858 -1.399 0.00 0.00 C +ATOM 3007 CD LYS B 29 7.446 -29.846 -0.831 0.00 0.00 C +ATOM 3008 CE LYS B 29 6.030 -29.385 -1.041 0.00 0.00 C +ATOM 3009 NZ LYS B 29 5.104 -30.403 -0.490 0.00 0.00 N1+ +ATOM 3010 H LYS B 29 10.285 -28.762 -3.687 0.00 0.00 H +ATOM 3011 HA LYS B 29 10.741 -27.503 -1.207 0.00 0.00 H +ATOM 3012 HB2 LYS B 29 9.952 -30.224 -1.690 0.00 0.00 H +ATOM 3013 HB3 LYS B 29 9.958 -29.560 -0.198 0.00 0.00 H +ATOM 3014 HG2 LYS B 29 8.332 -27.986 -0.935 0.00 0.00 H +ATOM 3015 HG3 LYS B 29 8.278 -28.757 -2.374 0.00 0.00 H +ATOM 3016 HD2 LYS B 29 7.571 -30.725 -1.286 0.00 0.00 H +ATOM 3017 HD3 LYS B 29 7.612 -29.944 0.148 0.00 0.00 H +ATOM 3018 HE2 LYS B 29 5.889 -28.522 -0.567 0.00 0.00 H +ATOM 3019 HE3 LYS B 29 5.858 -29.277 -2.015 0.00 0.00 H +ATOM 3020 HZ1 LYS B 29 4.255 -29.961 -0.200 0.00 0.00 H +ATOM 3021 HZ2 LYS B 29 5.530 -30.853 0.296 0.00 0.00 H +ATOM 3022 HZ3 LYS B 29 4.900 -31.085 -1.193 0.00 0.00 H +ATOM 3023 N GLU B 30 12.783 -29.980 -1.660 0.00 0.00 N +ATOM 3024 CA GLU B 30 14.062 -30.536 -1.232 0.00 0.00 C +ATOM 3025 C GLU B 30 15.129 -29.451 -1.274 0.00 0.00 C +ATOM 3026 O GLU B 30 15.828 -29.212 -0.289 0.00 0.00 O +ATOM 3027 CB GLU B 30 14.488 -31.686 -2.147 0.00 0.00 C +ATOM 3028 CG GLU B 30 13.594 -32.911 -2.101 0.00 0.00 C +ATOM 3029 CD GLU B 30 14.126 -34.037 -2.968 0.00 0.00 C +ATOM 3030 OE1 GLU B 30 15.268 -34.482 -2.724 0.00 0.00 O +ATOM 3031 OE2 GLU B 30 13.406 -34.474 -3.894 0.00 0.00 O1- +ATOM 3032 H GLU B 30 12.211 -30.377 -2.425 0.00 0.00 H +ATOM 3033 HA GLU B 30 13.982 -30.892 -0.299 0.00 0.00 H +ATOM 3034 HB2 GLU B 30 14.483 -31.346 -3.076 0.00 0.00 H +ATOM 3035 HB3 GLU B 30 15.395 -31.966 -1.872 0.00 0.00 H +ATOM 3036 HG2 GLU B 30 13.563 -33.237 -1.177 0.00 0.00 H +ATOM 3037 HG3 GLU B 30 12.710 -32.664 -2.446 0.00 0.00 H +ATOM 3038 N LEU B 31 15.252 -28.803 -2.430 0.00 0.00 N +ATOM 3039 CA LEU B 31 16.232 -27.738 -2.621 0.00 0.00 C +ATOM 3040 C LEU B 31 16.092 -26.630 -1.575 0.00 0.00 C +ATOM 3041 O LEU B 31 17.075 -26.219 -0.954 0.00 0.00 O +ATOM 3042 CB LEU B 31 16.085 -27.148 -4.029 0.00 0.00 C +ATOM 3043 CG LEU B 31 16.616 -28.020 -5.176 0.00 0.00 C +ATOM 3044 CD1 LEU B 31 16.249 -27.415 -6.521 0.00 0.00 C +ATOM 3045 CD2 LEU B 31 18.128 -28.148 -5.052 0.00 0.00 C +ATOM 3046 H LEU B 31 14.598 -29.118 -3.176 0.00 0.00 H +ATOM 3047 HA LEU B 31 17.158 -28.134 -2.538 0.00 0.00 H +ATOM 3048 HB2 LEU B 31 15.117 -26.996 -4.197 0.00 0.00 H +ATOM 3049 HB3 LEU B 31 16.583 -26.290 -4.054 0.00 0.00 H +ATOM 3050 HG LEU B 31 16.215 -28.932 -5.099 0.00 0.00 H +ATOM 3051 HD11 LEU B 31 15.253 -27.349 -6.599 0.00 0.00 H +ATOM 3052 HD12 LEU B 31 16.602 -27.994 -7.257 0.00 0.00 H +ATOM 3053 HD13 LEU B 31 16.649 -26.501 -6.598 0.00 0.00 H +ATOM 3054 HD21 LEU B 31 18.546 -27.241 -5.101 0.00 0.00 H +ATOM 3055 HD22 LEU B 31 18.357 -28.572 -4.176 0.00 0.00 H +ATOM 3056 HD23 LEU B 31 18.478 -28.715 -5.797 0.00 0.00 H +ATOM 3057 N LEU B 32 14.867 -26.154 -1.383 0.00 0.00 N +ATOM 3058 CA LEU B 32 14.600 -25.086 -0.426 0.00 0.00 C +ATOM 3059 C LEU B 32 14.917 -25.512 1.004 0.00 0.00 C +ATOM 3060 O LEU B 32 15.496 -24.746 1.777 0.00 0.00 O +ATOM 3061 CB LEU B 32 13.138 -24.643 -0.545 0.00 0.00 C +ATOM 3062 CG LEU B 32 12.804 -24.023 -1.905 0.00 0.00 C +ATOM 3063 CD1 LEU B 32 11.309 -23.828 -2.031 0.00 0.00 C +ATOM 3064 CD2 LEU B 32 13.546 -22.701 -2.059 0.00 0.00 C +ATOM 3065 H LEU B 32 14.129 -26.600 -1.963 0.00 0.00 H +ATOM 3066 HA LEU B 32 15.183 -24.294 -0.657 0.00 0.00 H +ATOM 3067 HB2 LEU B 32 12.569 -25.437 -0.433 0.00 0.00 H +ATOM 3068 HB3 LEU B 32 12.969 -23.962 0.142 0.00 0.00 H +ATOM 3069 HG LEU B 32 13.126 -24.634 -2.625 0.00 0.00 H +ATOM 3070 HD11 LEU B 32 10.844 -24.712 -1.951 0.00 0.00 H +ATOM 3071 HD12 LEU B 32 11.094 -23.422 -2.922 0.00 0.00 H +ATOM 3072 HD13 LEU B 32 10.984 -23.219 -1.305 0.00 0.00 H +ATOM 3073 HD21 LEU B 32 13.267 -22.075 -1.331 0.00 0.00 H +ATOM 3074 HD22 LEU B 32 14.531 -22.862 -2.000 0.00 0.00 H +ATOM 3075 HD23 LEU B 32 13.327 -22.297 -2.947 0.00 0.00 H +ATOM 3076 N ALA B 33 14.543 -26.739 1.352 0.00 0.00 N +ATOM 3077 CA ALA B 33 14.806 -27.259 2.689 0.00 0.00 C +ATOM 3078 C ALA B 33 16.308 -27.262 2.960 0.00 0.00 C +ATOM 3079 O ALA B 33 16.741 -27.313 4.108 0.00 0.00 O +ATOM 3080 CB ALA B 33 14.243 -28.669 2.826 0.00 0.00 C +ATOM 3081 H ALA B 33 14.062 -27.278 0.611 0.00 0.00 H +ATOM 3082 HA ALA B 33 14.361 -26.664 3.363 0.00 0.00 H +ATOM 3083 HB1 ALA B 33 13.245 -28.629 2.843 0.00 0.00 H +ATOM 3084 HB2 ALA B 33 14.574 -29.079 3.675 0.00 0.00 H +ATOM 3085 HB3 ALA B 33 14.541 -29.223 2.050 0.00 0.00 H +ATOM 3086 N LYS B 34 17.102 -27.202 1.896 0.00 0.00 N +ATOM 3087 CA LYS B 34 18.552 -27.185 2.046 0.00 0.00 C +ATOM 3088 C LYS B 34 19.076 -25.755 2.158 0.00 0.00 C +ATOM 3089 O LYS B 34 20.278 -25.537 2.327 0.00 0.00 O +ATOM 3090 CB LYS B 34 19.222 -27.871 0.849 0.00 0.00 C +ATOM 3091 CG LYS B 34 18.966 -29.367 0.740 0.00 0.00 C +ATOM 3092 CD LYS B 34 19.737 -29.965 -0.433 0.00 0.00 C +ATOM 3093 CE LYS B 34 19.609 -31.485 -0.494 0.00 0.00 C +ATOM 3094 NZ LYS B 34 18.213 -31.944 -0.747 0.00 0.00 N1+ +ATOM 3095 H LYS B 34 16.617 -27.170 0.985 0.00 0.00 H +ATOM 3096 HA LYS B 34 18.800 -27.685 2.885 0.00 0.00 H +ATOM 3097 HB2 LYS B 34 18.887 -27.433 0.013 0.00 0.00 H +ATOM 3098 HB3 LYS B 34 20.211 -27.725 0.922 0.00 0.00 H +ATOM 3099 HG2 LYS B 34 19.264 -29.812 1.581 0.00 0.00 H +ATOM 3100 HG3 LYS B 34 17.992 -29.524 0.598 0.00 0.00 H +ATOM 3101 HD2 LYS B 34 19.378 -29.584 -1.281 0.00 0.00 H +ATOM 3102 HD3 LYS B 34 20.701 -29.733 -0.336 0.00 0.00 H +ATOM 3103 HE2 LYS B 34 20.207 -31.830 -1.228 0.00 0.00 H +ATOM 3104 HE3 LYS B 34 19.929 -31.872 0.380 0.00 0.00 H +ATOM 3105 HZ1 LYS B 34 17.797 -32.226 0.116 0.00 0.00 H +ATOM 3106 HZ2 LYS B 34 18.229 -32.716 -1.381 0.00 0.00 H +ATOM 3107 HZ3 LYS B 34 17.686 -31.194 -1.145 0.00 0.00 H +ATOM 3108 N ASN B 35 18.178 -24.778 2.066 0.00 0.00 N +ATOM 3109 CA ASN B 35 18.598 -23.384 2.128 0.00 0.00 C +ATOM 3110 C ASN B 35 18.548 -22.800 3.542 0.00 0.00 C +ATOM 3111 O ASN B 35 17.470 -22.635 4.117 0.00 0.00 O +ATOM 3112 CB ASN B 35 17.742 -22.538 1.184 0.00 0.00 C +ATOM 3113 CG ASN B 35 18.414 -21.242 0.815 0.00 0.00 C +ATOM 3114 ND2 ASN B 35 18.436 -20.930 -0.479 0.00 0.00 N +ATOM 3115 OD1 ASN B 35 18.916 -20.524 1.686 0.00 0.00 O +ATOM 3116 H ASN B 35 17.202 -25.083 1.952 0.00 0.00 H +ATOM 3117 HA ASN B 35 19.568 -23.349 1.832 0.00 0.00 H +ATOM 3118 HB2 ASN B 35 17.578 -23.064 0.355 0.00 0.00 H +ATOM 3119 HB3 ASN B 35 16.880 -22.337 1.641 0.00 0.00 H +ATOM 3120 HD21 ASN B 35 18.012 -21.545 -1.147 0.00 0.00 H +ATOM 3121 HD22 ASN B 35 18.872 -20.085 -0.788 0.00 0.00 H +ATOM 3122 N PRO B 36 19.725 -22.455 4.105 0.00 0.00 N +ATOM 3123 CA PRO B 36 19.906 -21.885 5.449 0.00 0.00 C +ATOM 3124 C PRO B 36 19.231 -20.531 5.682 0.00 0.00 C +ATOM 3125 O PRO B 36 19.071 -20.108 6.828 0.00 0.00 O +ATOM 3126 CB PRO B 36 21.429 -21.754 5.583 0.00 0.00 C +ATOM 3127 CG PRO B 36 21.978 -22.655 4.531 0.00 0.00 C +ATOM 3128 CD PRO B 36 21.014 -22.510 3.396 0.00 0.00 C +ATOM 3129 HA PRO B 36 19.603 -22.559 6.160 0.00 0.00 H +ATOM 3130 HB2 PRO B 36 21.714 -20.804 5.430 0.00 0.00 H +ATOM 3131 HB3 PRO B 36 21.727 -22.040 6.497 0.00 0.00 H +ATOM 3132 HG2 PRO B 36 22.897 -22.365 4.263 0.00 0.00 H +ATOM 3133 HG3 PRO B 36 22.010 -23.600 4.858 0.00 0.00 H +ATOM 3134 HD2 PRO B 36 21.168 -21.670 2.886 0.00 0.00 H +ATOM 3135 HD3 PRO B 36 21.043 -23.295 2.784 0.00 0.00 H +ATOM 3136 N SER B 37 18.863 -19.843 4.605 0.00 0.00 N +ATOM 3137 CA SER B 37 18.243 -18.526 4.734 0.00 0.00 C +ATOM 3138 C SER B 37 16.736 -18.621 4.890 0.00 0.00 C +ATOM 3139 O SER B 37 16.074 -17.635 5.204 0.00 0.00 O +ATOM 3140 CB SER B 37 18.565 -17.663 3.512 0.00 0.00 C +ATOM 3141 OG SER B 37 17.912 -18.169 2.358 0.00 0.00 O +ATOM 3142 H SER B 37 19.047 -20.305 3.701 0.00 0.00 H +ATOM 3143 HA SER B 37 18.616 -18.088 5.565 0.00 0.00 H +ATOM 3144 HB2 SER B 37 18.251 -16.736 3.682 0.00 0.00 H +ATOM 3145 HB3 SER B 37 19.547 -17.676 3.360 0.00 0.00 H +ATOM 3146 HG SER B 37 18.394 -18.981 2.033 0.00 0.00 H +ATOM 3147 N ILE B 38 16.204 -19.818 4.679 0.00 0.00 N +ATOM 3148 CA ILE B 38 14.775 -20.051 4.766 0.00 0.00 C +ATOM 3149 C ILE B 38 14.294 -20.383 6.173 0.00 0.00 C +ATOM 3150 O ILE B 38 14.851 -21.241 6.852 0.00 0.00 O +ATOM 3151 CB ILE B 38 14.361 -21.176 3.797 0.00 0.00 C +ATOM 3152 CG1 ILE B 38 14.694 -20.742 2.364 0.00 0.00 C +ATOM 3153 CG2 ILE B 38 12.881 -21.489 3.948 0.00 0.00 C +ATOM 3154 CD ILE B 38 14.294 -21.733 1.281 0.00 0.00 C +ATOM 3155 H ILE B 38 16.895 -20.564 4.449 0.00 0.00 H +ATOM 3156 HA ILE B 38 14.326 -19.177 4.508 0.00 0.00 H +ATOM 3157 HB ILE B 38 14.900 -21.976 4.008 0.00 0.00 H +ATOM 3158 HG12 ILE B 38 14.237 -19.868 2.185 0.00 0.00 H +ATOM 3159 HG13 ILE B 38 15.685 -20.591 2.306 0.00 0.00 H +ATOM 3160 HG21 ILE B 38 12.703 -21.767 4.890 0.00 0.00 H +ATOM 3161 HG22 ILE B 38 12.640 -22.229 3.323 0.00 0.00 H +ATOM 3162 HG23 ILE B 38 12.352 -20.671 3.728 0.00 0.00 H +ATOM 3163 HD11 ILE B 38 14.767 -22.597 1.438 0.00 0.00 H +ATOM 3164 HD12 ILE B 38 14.550 -21.365 0.390 0.00 0.00 H +ATOM 3165 HD13 ILE B 38 13.307 -21.876 1.317 0.00 0.00 H +ATOM 3166 N ALA B 39 13.259 -19.679 6.612 0.00 0.00 N +ATOM 3167 CA ALA B 39 12.699 -19.916 7.928 0.00 0.00 C +ATOM 3168 C ALA B 39 11.434 -20.732 7.752 0.00 0.00 C +ATOM 3169 O ALA B 39 11.062 -21.512 8.624 0.00 0.00 O +ATOM 3170 CB ALA B 39 12.383 -18.595 8.619 0.00 0.00 C +ATOM 3171 H ALA B 39 12.900 -18.968 5.950 0.00 0.00 H +ATOM 3172 HA ALA B 39 13.349 -20.443 8.470 0.00 0.00 H +ATOM 3173 HB1 ALA B 39 13.091 -18.395 9.295 0.00 0.00 H +ATOM 3174 HB2 ALA B 39 11.496 -18.661 9.075 0.00 0.00 H +ATOM 3175 HB3 ALA B 39 12.354 -17.862 7.940 0.00 0.00 H +ATOM 3176 N HIE B 40 10.780 -20.564 6.610 0.00 0.00 N +ATOM 3177 CA HIE B 40 9.544 -21.284 6.358 0.00 0.00 C +ATOM 3178 C HIE B 40 9.158 -21.305 4.890 0.00 0.00 C +ATOM 3179 O HIE B 40 9.384 -20.340 4.156 0.00 0.00 O +ATOM 3180 CB HIE B 40 8.412 -20.661 7.183 0.00 0.00 C +ATOM 3181 CG HIE B 40 7.076 -21.300 6.971 0.00 0.00 C +ATOM 3182 CD2 HIE B 40 6.513 -22.399 7.529 0.00 0.00 C +ATOM 3183 ND1 HIE B 40 6.138 -20.795 6.096 0.00 0.00 N +ATOM 3184 CE1 HIE B 40 5.055 -21.553 6.125 0.00 0.00 C +ATOM 3185 NE2 HIE B 40 5.256 -22.533 6.988 0.00 0.00 N +ATOM 3186 H HIE B 40 11.211 -19.904 5.946 0.00 0.00 H +ATOM 3187 HA HIE B 40 9.665 -22.245 6.667 0.00 0.00 H +ATOM 3188 HB2 HIE B 40 8.646 -20.731 8.161 0.00 0.00 H +ATOM 3189 HB3 HIE B 40 8.337 -19.684 6.946 0.00 0.00 H +ATOM 3190 HD2 HIE B 40 6.930 -22.999 8.206 0.00 0.00 H +ATOM 3191 HE1 HIE B 40 4.228 -21.409 5.589 0.00 0.00 H +ATOM 3192 HE2 HIE B 40 4.601 -23.256 7.211 0.00 0.00 H +ATOM 3193 N VAL B 41 8.578 -22.423 4.473 0.00 0.00 N +ATOM 3194 CA VAL B 41 8.125 -22.593 3.107 0.00 0.00 C +ATOM 3195 C VAL B 41 6.663 -23.020 3.110 0.00 0.00 C +ATOM 3196 O VAL B 41 6.291 -23.982 3.785 0.00 0.00 O +ATOM 3197 CB VAL B 41 8.940 -23.676 2.368 0.00 0.00 C +ATOM 3198 CG1 VAL B 41 8.385 -23.864 0.966 0.00 0.00 C +ATOM 3199 CG2 VAL B 41 10.404 -23.288 2.319 0.00 0.00 C +ATOM 3200 H VAL B 41 8.479 -23.158 5.207 0.00 0.00 H +ATOM 3201 HA VAL B 41 8.187 -21.709 2.639 0.00 0.00 H +ATOM 3202 HB VAL B 41 8.810 -24.532 2.852 0.00 0.00 H +ATOM 3203 HG11 VAL B 41 7.386 -23.833 0.994 0.00 0.00 H +ATOM 3204 HG12 VAL B 41 8.723 -23.134 0.371 0.00 0.00 H +ATOM 3205 HG13 VAL B 41 8.679 -24.749 0.605 0.00 0.00 H +ATOM 3206 HG21 VAL B 41 10.616 -22.688 3.092 0.00 0.00 H +ATOM 3207 HG22 VAL B 41 10.593 -22.808 1.461 0.00 0.00 H +ATOM 3208 HG23 VAL B 41 10.969 -24.112 2.372 0.00 0.00 H +ATOM 3209 N PHE B 42 5.835 -22.296 2.366 0.00 0.00 N +ATOM 3210 CA PHE B 42 4.421 -22.633 2.266 0.00 0.00 C +ATOM 3211 C PHE B 42 4.110 -23.085 0.847 0.00 0.00 C +ATOM 3212 O PHE B 42 4.387 -22.366 -0.119 0.00 0.00 O +ATOM 3213 CB PHE B 42 3.529 -21.431 2.596 0.00 0.00 C +ATOM 3214 CG PHE B 42 2.051 -21.724 2.465 0.00 0.00 C +ATOM 3215 CD1 PHE B 42 1.361 -22.377 3.488 0.00 0.00 C +ATOM 3216 CD2 PHE B 42 1.359 -21.369 1.313 0.00 0.00 C +ATOM 3217 CE1 PHE B 42 -0.004 -22.673 3.364 0.00 0.00 C +ATOM 3218 CE2 PHE B 42 0.000 -21.657 1.173 0.00 0.00 C +ATOM 3219 CZ PHE B 42 -0.687 -22.314 2.208 0.00 0.00 C +ATOM 3220 H PHE B 42 6.271 -21.494 1.877 0.00 0.00 H +ATOM 3221 HA PHE B 42 4.264 -23.421 2.863 0.00 0.00 H +ATOM 3222 HB2 PHE B 42 3.704 -21.170 3.530 0.00 0.00 H +ATOM 3223 HB3 PHE B 42 3.751 -20.706 1.965 0.00 0.00 H +ATOM 3224 HD1 PHE B 42 1.838 -22.638 4.320 0.00 0.00 H +ATOM 3225 HD2 PHE B 42 1.839 -20.899 0.572 0.00 0.00 H +ATOM 3226 HE1 PHE B 42 -0.475 -23.144 4.114 0.00 0.00 H +ATOM 3227 HE2 PHE B 42 -0.486 -21.395 0.330 0.00 0.00 H +ATOM 3228 HZ PHE B 42 -1.655 -22.519 2.111 0.00 0.00 H +ATOM 3229 N PHE B 43 3.538 -24.278 0.730 0.00 0.00 N +ATOM 3230 CA PHE B 43 3.155 -24.830 -0.559 0.00 0.00 C +ATOM 3231 C PHE B 43 1.650 -25.043 -0.481 0.00 0.00 C +ATOM 3232 O PHE B 43 1.171 -25.846 0.319 0.00 0.00 O +ATOM 3233 CB PHE B 43 3.865 -26.161 -0.818 0.00 0.00 C +ATOM 3234 CG PHE B 43 3.639 -26.701 -2.201 0.00 0.00 C +ATOM 3235 CD1 PHE B 43 4.014 -25.959 -3.318 0.00 0.00 C +ATOM 3236 CD2 PHE B 43 3.035 -27.940 -2.391 0.00 0.00 C +ATOM 3237 CE1 PHE B 43 3.790 -26.441 -4.604 0.00 0.00 C +ATOM 3238 CE2 PHE B 43 2.808 -28.432 -3.676 0.00 0.00 C +ATOM 3239 CZ PHE B 43 3.185 -27.682 -4.783 0.00 0.00 C +ATOM 3240 H PHE B 43 3.390 -24.777 1.634 0.00 0.00 H +ATOM 3241 HA PHE B 43 3.310 -24.128 -1.237 0.00 0.00 H +ATOM 3242 HB2 PHE B 43 4.834 -26.014 -0.701 0.00 0.00 H +ATOM 3243 HB3 PHE B 43 3.516 -26.820 -0.171 0.00 0.00 H +ATOM 3244 HD1 PHE B 43 4.450 -25.071 -3.199 0.00 0.00 H +ATOM 3245 HD2 PHE B 43 2.761 -28.484 -1.600 0.00 0.00 H +ATOM 3246 HE1 PHE B 43 4.065 -25.889 -5.397 0.00 0.00 H +ATOM 3247 HE2 PHE B 43 2.367 -29.335 -3.794 0.00 0.00 H +ATOM 3248 HZ PHE B 43 3.025 -28.028 -5.705 0.00 0.00 H +ATOM 3249 N PRO B 44 0.886 -24.320 -1.312 0.00 0.00 N +ATOM 3250 CA PRO B 44 -0.573 -24.386 -1.364 0.00 0.00 C +ATOM 3251 C PRO B 44 -1.240 -25.754 -1.506 0.00 0.00 C +ATOM 3252 O PRO B 44 -2.342 -25.958 -0.996 0.00 0.00 O +ATOM 3253 CB PRO B 44 -0.913 -23.449 -2.522 0.00 0.00 C +ATOM 3254 CG PRO B 44 0.289 -23.544 -3.400 0.00 0.00 C +ATOM 3255 CD PRO B 44 1.401 -23.474 -2.403 0.00 0.00 C +ATOM 3256 HA PRO B 44 -0.977 -23.884 -0.544 0.00 0.00 H +ATOM 3257 HB2 PRO B 44 -1.732 -23.760 -3.000 0.00 0.00 H +ATOM 3258 HB3 PRO B 44 -1.047 -22.516 -2.195 0.00 0.00 H +ATOM 3259 HG2 PRO B 44 0.298 -24.406 -3.890 0.00 0.00 H +ATOM 3260 HG3 PRO B 44 0.323 -22.780 -4.032 0.00 0.00 H +ATOM 3261 HD2 PRO B 44 2.248 -23.851 -2.766 0.00 0.00 H +ATOM 3262 HD3 PRO B 44 1.552 -22.543 -2.081 0.00 0.00 H +ATOM 3263 N PHE B 45 -0.591 -26.695 -2.179 0.00 0.00 N +ATOM 3264 CA PHE B 45 -1.210 -28.000 -2.359 0.00 0.00 C +ATOM 3265 C PHE B 45 -0.940 -29.040 -1.279 0.00 0.00 C +ATOM 3266 O PHE B 45 -1.540 -30.113 -1.294 0.00 0.00 O +ATOM 3267 CB PHE B 45 -0.856 -28.563 -3.741 0.00 0.00 C +ATOM 3268 CG PHE B 45 -1.450 -27.774 -4.874 0.00 0.00 C +ATOM 3269 CD1 PHE B 45 -0.713 -26.786 -5.514 0.00 0.00 C +ATOM 3270 CD2 PHE B 45 -2.771 -27.974 -5.253 0.00 0.00 C +ATOM 3271 CE1 PHE B 45 -1.281 -26.007 -6.513 0.00 0.00 C +ATOM 3272 CE2 PHE B 45 -3.351 -27.202 -6.250 0.00 0.00 C +ATOM 3273 CZ PHE B 45 -2.603 -26.211 -6.885 0.00 0.00 C +ATOM 3274 H PHE B 45 0.331 -26.435 -2.539 0.00 0.00 H +ATOM 3275 HA PHE B 45 -2.227 -27.845 -2.366 0.00 0.00 H +ATOM 3276 HB2 PHE B 45 0.125 -28.541 -3.833 0.00 0.00 H +ATOM 3277 HB3 PHE B 45 -1.208 -29.483 -3.790 0.00 0.00 H +ATOM 3278 HD1 PHE B 45 0.238 -26.631 -5.257 0.00 0.00 H +ATOM 3279 HD2 PHE B 45 -3.312 -28.685 -4.801 0.00 0.00 H +ATOM 3280 HE1 PHE B 45 -0.729 -25.295 -6.963 0.00 0.00 H +ATOM 3281 HE2 PHE B 45 -4.315 -27.359 -6.513 0.00 0.00 H +ATOM 3282 HZ PHE B 45 -3.013 -25.653 -7.601 0.00 0.00 H +ATOM 3283 N ASP B 46 -0.064 -28.729 -0.331 0.00 0.00 N +ATOM 3284 CA ASP B 46 0.228 -29.687 0.725 0.00 0.00 C +ATOM 3285 C ASP B 46 -1.019 -30.101 1.484 0.00 0.00 C +ATOM 3286 O ASP B 46 -1.622 -31.133 1.192 0.00 0.00 O +ATOM 3287 CB ASP B 46 1.255 -29.125 1.702 0.00 0.00 C +ATOM 3288 CG ASP B 46 2.648 -29.158 1.140 0.00 0.00 C +ATOM 3289 OD1 ASP B 46 2.890 -30.007 0.261 0.00 0.00 O +ATOM 3290 OD2 ASP B 46 3.496 -28.356 1.575 0.00 0.00 O1- +ATOM 3291 H ASP B 46 0.366 -27.801 -0.407 0.00 0.00 H +ATOM 3292 HA ASP B 46 0.595 -30.519 0.280 0.00 0.00 H +ATOM 3293 HB2 ASP B 46 1.006 -28.184 1.899 0.00 0.00 H +ATOM 3294 HB3 ASP B 46 1.224 -29.674 2.528 0.00 0.00 H +ATOM 3295 N ASP B 47 -1.402 -29.297 2.464 0.00 0.00 N +ATOM 3296 CA ASP B 47 -2.582 -29.592 3.255 0.00 0.00 C +ATOM 3297 C ASP B 47 -3.753 -28.838 2.652 0.00 0.00 C +ATOM 3298 O ASP B 47 -3.558 -27.878 1.905 0.00 0.00 O +ATOM 3299 CB ASP B 47 -2.351 -29.164 4.700 0.00 0.00 C +ATOM 3300 CG ASP B 47 -1.113 -29.801 5.293 0.00 0.00 C +ATOM 3301 OD1 ASP B 47 -1.094 -31.043 5.426 0.00 0.00 O +ATOM 3302 OD2 ASP B 47 -0.154 -29.064 5.612 0.00 0.00 O1- +ATOM 3303 H ASP B 47 -0.802 -28.465 2.610 0.00 0.00 H +ATOM 3304 HA ASP B 47 -2.775 -30.566 3.154 0.00 0.00 H +ATOM 3305 HB2 ASP B 47 -2.242 -28.178 4.716 0.00 0.00 H +ATOM 3306 HB3 ASP B 47 -3.140 -29.439 5.234 0.00 0.00 H +ATOM 3307 N GLY B 48 -4.966 -29.275 2.968 0.00 0.00 N +ATOM 3308 CA GLY B 48 -6.138 -28.615 2.426 0.00 0.00 C +ATOM 3309 C GLY B 48 -7.251 -28.446 3.437 0.00 0.00 C +ATOM 3310 O GLY B 48 -7.217 -29.040 4.514 0.00 0.00 O +ATOM 3311 H GLY B 48 -4.995 -30.085 3.601 0.00 0.00 H +ATOM 3312 HA2 GLY B 48 -5.872 -27.700 2.065 0.00 0.00 H +ATOM 3313 HA3 GLY B 48 -6.486 -29.148 1.631 0.00 0.00 H +ATOM 3314 N PHE B 49 -8.233 -27.620 3.089 0.00 0.00 N +ATOM 3315 CA PHE B 49 -9.381 -27.369 3.950 0.00 0.00 C +ATOM 3316 C PHE B 49 -10.467 -28.378 3.608 0.00 0.00 C +ATOM 3317 O PHE B 49 -10.741 -28.638 2.434 0.00 0.00 O +ATOM 3318 CB PHE B 49 -9.926 -25.959 3.727 0.00 0.00 C +ATOM 3319 CG PHE B 49 -11.187 -25.665 4.498 0.00 0.00 C +ATOM 3320 CD1 PHE B 49 -11.131 -25.288 5.836 0.00 0.00 C +ATOM 3321 CD2 PHE B 49 -12.433 -25.777 3.887 0.00 0.00 C +ATOM 3322 CE1 PHE B 49 -12.298 -25.025 6.552 0.00 0.00 C +ATOM 3323 CE2 PHE B 49 -13.603 -25.516 4.595 0.00 0.00 C +ATOM 3324 CZ PHE B 49 -13.536 -25.140 5.929 0.00 0.00 C +ATOM 3325 H PHE B 49 -8.110 -27.172 2.155 0.00 0.00 H +ATOM 3326 HA PHE B 49 -9.093 -27.559 4.886 0.00 0.00 H +ATOM 3327 HB2 PHE B 49 -9.235 -25.316 4.019 0.00 0.00 H +ATOM 3328 HB3 PHE B 49 -10.128 -25.860 2.765 0.00 0.00 H +ATOM 3329 HD1 PHE B 49 -10.251 -25.202 6.292 0.00 0.00 H +ATOM 3330 HD2 PHE B 49 -12.489 -26.048 2.926 0.00 0.00 H +ATOM 3331 HE1 PHE B 49 -12.236 -24.754 7.518 0.00 0.00 H +ATOM 3332 HE2 PHE B 49 -14.498 -25.604 4.131 0.00 0.00 H +ATOM 3333 HZ PHE B 49 -14.370 -24.951 6.444 0.00 0.00 H +ATOM 3334 N THR B 50 -11.084 -28.939 4.639 0.00 0.00 N +ATOM 3335 CA THR B 50 -12.140 -29.915 4.449 0.00 0.00 C +ATOM 3336 C THR B 50 -13.465 -29.322 4.906 0.00 0.00 C +ATOM 3337 O THR B 50 -13.625 -28.982 6.078 0.00 0.00 O +ATOM 3338 CB THR B 50 -11.865 -31.192 5.266 0.00 0.00 C +ATOM 3339 CG2 THR B 50 -12.903 -32.260 4.944 0.00 0.00 C +ATOM 3340 OG1 THR B 50 -10.556 -31.691 4.955 0.00 0.00 O +ATOM 3341 H THR B 50 -10.751 -28.624 5.571 0.00 0.00 H +ATOM 3342 HA THR B 50 -12.211 -30.129 3.473 0.00 0.00 H +ATOM 3343 HB THR B 50 -11.888 -30.959 6.259 0.00 0.00 H +ATOM 3344 HG1 THR B 50 -9.883 -30.945 4.981 0.00 0.00 H +ATOM 3345 HG21 THR B 50 -13.553 -31.908 4.266 0.00 0.00 H +ATOM 3346 HG22 THR B 50 -13.401 -32.511 5.777 0.00 0.00 H +ATOM 3347 HG23 THR B 50 -12.449 -33.074 4.574 0.00 0.00 H +ATOM 3348 N ASP B 51 -14.406 -29.180 3.979 0.00 0.00 N +ATOM 3349 CA ASP B 51 -15.717 -28.642 4.317 0.00 0.00 C +ATOM 3350 C ASP B 51 -16.632 -29.796 4.712 0.00 0.00 C +ATOM 3351 O ASP B 51 -17.159 -30.504 3.854 0.00 0.00 O +ATOM 3352 CB ASP B 51 -16.317 -27.881 3.131 0.00 0.00 C +ATOM 3353 CG ASP B 51 -17.715 -27.350 3.421 0.00 0.00 C +ATOM 3354 OD1 ASP B 51 -18.149 -27.408 4.593 0.00 0.00 O +ATOM 3355 OD2 ASP B 51 -18.381 -26.867 2.480 0.00 0.00 O1- +ATOM 3356 H ASP B 51 -14.133 -29.476 3.026 0.00 0.00 H +ATOM 3357 HA ASP B 51 -15.605 -28.067 5.126 0.00 0.00 H +ATOM 3358 HB2 ASP B 51 -15.723 -27.113 2.925 0.00 0.00 H +ATOM 3359 HB3 ASP B 51 -16.367 -28.502 2.360 0.00 0.00 H +ATOM 3360 N PRO B 52 -16.827 -29.999 6.024 0.00 0.00 N +ATOM 3361 CA PRO B 52 -17.677 -31.071 6.552 0.00 0.00 C +ATOM 3362 C PRO B 52 -19.060 -31.059 5.917 0.00 0.00 C +ATOM 3363 O PRO B 52 -19.751 -32.077 5.883 0.00 0.00 O +ATOM 3364 CB PRO B 52 -17.733 -30.761 8.044 0.00 0.00 C +ATOM 3365 CG PRO B 52 -16.415 -30.103 8.299 0.00 0.00 C +ATOM 3366 CD PRO B 52 -16.297 -29.172 7.121 0.00 0.00 C +ATOM 3367 HA PRO B 52 -17.233 -31.970 6.428 0.00 0.00 H +ATOM 3368 HB2 PRO B 52 -18.487 -30.142 8.251 0.00 0.00 H +ATOM 3369 HB3 PRO B 52 -17.824 -31.597 8.579 0.00 0.00 H +ATOM 3370 HG2 PRO B 52 -16.433 -29.598 9.152 0.00 0.00 H +ATOM 3371 HG3 PRO B 52 -15.683 -30.772 8.300 0.00 0.00 H +ATOM 3372 HD2 PRO B 52 -16.851 -28.355 7.245 0.00 0.00 H +ATOM 3373 HD3 PRO B 52 -15.349 -28.922 6.947 0.00 0.00 H +ATOM 3374 N ASP B 53 -19.449 -29.894 5.414 0.00 0.00 N +ATOM 3375 CA ASP B 53 -20.749 -29.715 4.785 0.00 0.00 C +ATOM 3376 C ASP B 53 -20.657 -29.946 3.276 0.00 0.00 C +ATOM 3377 O ASP B 53 -21.523 -29.511 2.517 0.00 0.00 O +ATOM 3378 CB ASP B 53 -21.263 -28.300 5.074 0.00 0.00 C +ATOM 3379 CG ASP B 53 -22.775 -28.202 5.016 0.00 0.00 C +ATOM 3380 OD1 ASP B 53 -23.355 -28.459 3.941 0.00 0.00 O +ATOM 3381 OD2 ASP B 53 -23.384 -27.865 6.053 0.00 0.00 O1- +ATOM 3382 H ASP B 53 -18.749 -29.126 5.508 0.00 0.00 H +ATOM 3383 HA ASP B 53 -21.361 -30.424 5.152 0.00 0.00 H +ATOM 3384 HB2 ASP B 53 -20.960 -28.045 5.985 0.00 0.00 H +ATOM 3385 HB3 ASP B 53 -20.875 -27.689 4.394 0.00 0.00 H +ATOM 3386 N GLU B 54 -19.604 -30.635 2.846 0.00 0.00 N +ATOM 3387 CA GLU B 54 -19.405 -30.922 1.430 0.00 0.00 C +ATOM 3388 C GLU B 54 -19.498 -32.430 1.220 0.00 0.00 C +ATOM 3389 O GLU B 54 -18.546 -33.161 1.488 0.00 0.00 O +ATOM 3390 CB GLU B 54 -18.034 -30.405 0.974 0.00 0.00 C +ATOM 3391 CG GLU B 54 -17.977 -29.993 -0.494 0.00 0.00 C +ATOM 3392 CD GLU B 54 -16.624 -29.419 -0.903 0.00 0.00 C +ATOM 3393 OE1 GLU B 54 -16.520 -28.886 -2.028 0.00 0.00 O +ATOM 3394 OE2 GLU B 54 -15.665 -29.504 -0.106 0.00 0.00 O1- +ATOM 3395 H GLU B 54 -18.951 -30.944 3.591 0.00 0.00 H +ATOM 3396 HA GLU B 54 -20.107 -30.465 0.889 0.00 0.00 H +ATOM 3397 HB2 GLU B 54 -17.820 -29.611 1.514 0.00 0.00 H +ATOM 3398 HB3 GLU B 54 -17.382 -31.130 1.105 0.00 0.00 H +ATOM 3399 HG2 GLU B 54 -18.137 -30.791 -1.044 0.00 0.00 H +ATOM 3400 HG3 GLU B 54 -18.651 -29.294 -0.646 0.00 0.00 H +ATOM 3401 N LYS B 55 -20.656 -32.881 0.746 0.00 0.00 N +ATOM 3402 CA LYS B 55 -20.919 -34.299 0.509 0.00 0.00 C +ATOM 3403 C LYS B 55 -19.762 -35.055 -0.138 0.00 0.00 C +ATOM 3404 O LYS B 55 -18.904 -35.601 0.557 0.00 0.00 O +ATOM 3405 CB LYS B 55 -22.183 -34.457 -0.334 0.00 0.00 C +ATOM 3406 CG LYS B 55 -23.452 -33.899 0.294 0.00 0.00 C +ATOM 3407 CD LYS B 55 -24.660 -34.094 -0.599 0.00 0.00 C +ATOM 3408 CE LYS B 55 -25.931 -33.546 0.006 0.00 0.00 C +ATOM 3409 NZ LYS B 55 -27.084 -33.760 -0.904 0.00 0.00 N1+ +ATOM 3410 H LYS B 55 -21.364 -32.133 0.557 0.00 0.00 H +ATOM 3411 HA LYS B 55 -21.134 -34.743 1.403 0.00 0.00 H +ATOM 3412 HB2 LYS B 55 -22.036 -33.990 -1.209 0.00 0.00 H +ATOM 3413 HB3 LYS B 55 -22.323 -35.435 -0.506 0.00 0.00 H +ATOM 3414 HG2 LYS B 55 -23.614 -34.364 1.168 0.00 0.00 H +ATOM 3415 HG3 LYS B 55 -23.327 -32.919 0.464 0.00 0.00 H +ATOM 3416 HD2 LYS B 55 -24.494 -33.629 -1.471 0.00 0.00 H +ATOM 3417 HD3 LYS B 55 -24.782 -35.074 -0.767 0.00 0.00 H +ATOM 3418 HE2 LYS B 55 -26.107 -34.010 0.875 0.00 0.00 H +ATOM 3419 HE3 LYS B 55 -25.820 -32.565 0.172 0.00 0.00 H +ATOM 3420 HZ1 LYS B 55 -26.891 -33.340 -1.791 0.00 0.00 H +ATOM 3421 HZ2 LYS B 55 -27.902 -33.342 -0.509 0.00 0.00 H +ATOM 3422 HZ3 LYS B 55 -27.236 -34.741 -1.025 0.00 0.00 H +ATOM 3423 N ASN B 56 -19.745 -35.096 -1.467 0.00 0.00 N +ATOM 3424 CA ASN B 56 -18.694 -35.799 -2.195 0.00 0.00 C +ATOM 3425 C ASN B 56 -17.761 -34.833 -2.919 0.00 0.00 C +ATOM 3426 O ASN B 56 -17.966 -34.518 -4.091 0.00 0.00 O +ATOM 3427 CB ASN B 56 -19.313 -36.771 -3.193 0.00 0.00 C +ATOM 3428 CG ASN B 56 -20.183 -37.840 -2.561 0.00 0.00 C +ATOM 3429 ND2 ASN B 56 -20.286 -37.813 -1.236 0.00 0.00 N +ATOM 3430 OD1 ASN B 56 -20.744 -38.690 -3.265 0.00 0.00 O +ATOM 3431 H ASN B 56 -20.527 -34.596 -1.930 0.00 0.00 H +ATOM 3432 HA ASN B 56 -18.136 -36.291 -1.512 0.00 0.00 H +ATOM 3433 HB2 ASN B 56 -19.874 -36.247 -3.839 0.00 0.00 H +ATOM 3434 HB3 ASN B 56 -18.572 -37.223 -3.696 0.00 0.00 H +ATOM 3435 HD21 ASN B 56 -19.805 -37.108 -0.712 0.00 0.00 H +ATOM 3436 HD22 ASN B 56 -20.840 -38.495 -0.761 0.00 0.00 H +ATOM 3437 N PRO B 57 -16.717 -34.352 -2.224 0.00 0.00 N +ATOM 3438 CA PRO B 57 -15.744 -33.418 -2.796 0.00 0.00 C +ATOM 3439 C PRO B 57 -15.205 -33.889 -4.143 0.00 0.00 C +ATOM 3440 O PRO B 57 -14.531 -34.914 -4.228 0.00 0.00 O +ATOM 3441 CB PRO B 57 -14.660 -33.361 -1.725 0.00 0.00 C +ATOM 3442 CG PRO B 57 -15.443 -33.525 -0.464 0.00 0.00 C +ATOM 3443 CD PRO B 57 -16.383 -34.654 -0.821 0.00 0.00 C +ATOM 3444 HA PRO B 57 -16.146 -32.491 -2.877 0.00 0.00 H +ATOM 3445 HB2 PRO B 57 -14.007 -34.104 -1.840 0.00 0.00 H +ATOM 3446 HB3 PRO B 57 -14.188 -32.485 -1.742 0.00 0.00 H +ATOM 3447 HG2 PRO B 57 -14.852 -33.782 0.289 0.00 0.00 H +ATOM 3448 HG3 PRO B 57 -15.948 -32.699 -0.252 0.00 0.00 H +ATOM 3449 HD2 PRO B 57 -15.932 -35.538 -0.749 0.00 0.00 H +ATOM 3450 HD3 PRO B 57 -17.201 -34.639 -0.253 0.00 0.00 H +ATOM 3451 N GLU B 58 -15.506 -33.133 -5.191 0.00 0.00 N +ATOM 3452 CA GLU B 58 -15.053 -33.476 -6.531 0.00 0.00 C +ATOM 3453 C GLU B 58 -13.854 -32.624 -6.936 0.00 0.00 C +ATOM 3454 O GLU B 58 -14.012 -31.462 -7.309 0.00 0.00 O +ATOM 3455 CB GLU B 58 -16.193 -33.286 -7.529 0.00 0.00 C +ATOM 3456 CG GLU B 58 -17.463 -34.104 -7.351 0.00 0.00 C +ATOM 3457 CD GLU B 58 -18.551 -33.885 -8.350 0.00 0.00 C +ATOM 3458 OE1 GLU B 58 -18.469 -33.096 -9.283 0.00 0.00 O +ATOM 3459 OE2 GLU B 58 -19.558 -34.584 -8.121 0.00 0.00 O1- +ATOM 3460 H GLU B 58 -16.080 -32.295 -4.976 0.00 0.00 H +ATOM 3461 HA GLU B 58 -14.797 -34.450 -6.565 0.00 0.00 H +ATOM 3462 HB2 GLU B 58 -16.458 -32.318 -7.501 0.00 0.00 H +ATOM 3463 HB3 GLU B 58 -15.831 -33.495 -8.442 0.00 0.00 H +ATOM 3464 HG2 GLU B 58 -17.205 -35.072 -7.384 0.00 0.00 H +ATOM 3465 HG3 GLU B 58 -17.833 -33.895 -6.443 0.00 0.00 H +ATOM 3466 N ILE B 59 -12.657 -33.199 -6.853 0.00 0.00 N +ATOM 3467 CA ILE B 59 -11.445 -32.480 -7.229 0.00 0.00 C +ATOM 3468 C ILE B 59 -11.511 -32.190 -8.723 0.00 0.00 C +ATOM 3469 O ILE B 59 -11.196 -33.048 -9.548 0.00 0.00 O +ATOM 3470 CB ILE B 59 -10.181 -33.307 -6.936 0.00 0.00 C +ATOM 3471 CG1 ILE B 59 -10.112 -33.641 -5.445 0.00 0.00 C +ATOM 3472 CG2 ILE B 59 -8.945 -32.524 -7.350 0.00 0.00 C +ATOM 3473 CD ILE B 59 -8.908 -34.478 -5.058 0.00 0.00 C +ATOM 3474 H ILE B 59 -12.662 -34.175 -6.507 0.00 0.00 H +ATOM 3475 HA ILE B 59 -11.484 -31.600 -6.766 0.00 0.00 H +ATOM 3476 HB ILE B 59 -10.248 -34.159 -7.440 0.00 0.00 H +ATOM 3477 HG12 ILE B 59 -10.090 -32.786 -4.930 0.00 0.00 H +ATOM 3478 HG13 ILE B 59 -10.941 -34.141 -5.197 0.00 0.00 H +ATOM 3479 HG21 ILE B 59 -9.005 -32.314 -8.324 0.00 0.00 H +ATOM 3480 HG22 ILE B 59 -8.134 -33.078 -7.170 0.00 0.00 H +ATOM 3481 HG23 ILE B 59 -8.904 -31.678 -6.821 0.00 0.00 H +ATOM 3482 HD11 ILE B 59 -8.934 -35.343 -5.556 0.00 0.00 H +ATOM 3483 HD12 ILE B 59 -8.931 -34.654 -4.076 0.00 0.00 H +ATOM 3484 HD13 ILE B 59 -8.073 -33.982 -5.291 0.00 0.00 H +ATOM 3485 N GLY B 60 -11.919 -30.973 -9.060 0.00 0.00 N +ATOM 3486 CA GLY B 60 -12.059 -30.590 -10.451 0.00 0.00 C +ATOM 3487 C GLY B 60 -13.536 -30.360 -10.709 0.00 0.00 C +ATOM 3488 O GLY B 60 -13.935 -29.918 -11.785 0.00 0.00 O +ATOM 3489 H GLY B 60 -12.122 -30.343 -8.263 0.00 0.00 H +ATOM 3490 HA2 GLY B 60 -11.556 -29.751 -10.624 0.00 0.00 H +ATOM 3491 HA3 GLY B 60 -11.728 -31.320 -11.039 0.00 0.00 H +ATOM 3492 N GLY B 61 -14.345 -30.674 -9.699 0.00 0.00 N +ATOM 3493 CA GLY B 61 -15.784 -30.498 -9.791 0.00 0.00 C +ATOM 3494 C GLY B 61 -16.184 -29.117 -9.312 0.00 0.00 C +ATOM 3495 O GLY B 61 -15.320 -28.301 -8.999 0.00 0.00 O +ATOM 3496 H GLY B 61 -13.863 -31.048 -8.858 0.00 0.00 H +ATOM 3497 HA2 GLY B 61 -16.078 -30.619 -10.746 0.00 0.00 H +ATOM 3498 HA3 GLY B 61 -16.245 -31.194 -9.228 0.00 0.00 H +ATOM 3499 N ILE B 62 -17.485 -28.856 -9.242 0.00 0.00 N +ATOM 3500 CA ILE B 62 -17.989 -27.553 -8.816 0.00 0.00 C +ATOM 3501 C ILE B 62 -17.335 -26.996 -7.542 0.00 0.00 C +ATOM 3502 O ILE B 62 -16.713 -25.930 -7.579 0.00 0.00 O +ATOM 3503 CB ILE B 62 -19.526 -27.597 -8.637 0.00 0.00 C +ATOM 3504 CG1 ILE B 62 -20.033 -26.252 -8.107 0.00 0.00 C +ATOM 3505 CG2 ILE B 62 -19.911 -28.739 -7.716 0.00 0.00 C +ATOM 3506 CD ILE B 62 -19.702 -25.064 -9.003 0.00 0.00 C +ATOM 3507 H ILE B 62 -18.104 -29.647 -9.512 0.00 0.00 H +ATOM 3508 HA ILE B 62 -17.758 -26.901 -9.562 0.00 0.00 H +ATOM 3509 HB ILE B 62 -19.931 -27.750 -9.529 0.00 0.00 H +ATOM 3510 HG12 ILE B 62 -21.024 -26.306 -8.000 0.00 0.00 H +ATOM 3511 HG13 ILE B 62 -19.624 -26.094 -7.209 0.00 0.00 H +ATOM 3512 HG21 ILE B 62 -19.563 -29.595 -8.095 0.00 0.00 H +ATOM 3513 HG22 ILE B 62 -20.907 -28.779 -7.644 0.00 0.00 H +ATOM 3514 HG23 ILE B 62 -19.511 -28.580 -6.814 0.00 0.00 H +ATOM 3515 HD11 ILE B 62 -18.712 -24.992 -9.096 0.00 0.00 H +ATOM 3516 HD12 ILE B 62 -20.065 -24.233 -8.589 0.00 0.00 H +ATOM 3517 HD13 ILE B 62 -20.117 -25.206 -9.898 0.00 0.00 H +ATOM 3518 N ARG B 63 -17.487 -27.708 -6.426 0.00 0.00 N +ATOM 3519 CA ARG B 63 -16.911 -27.316 -5.132 0.00 0.00 C +ATOM 3520 C ARG B 63 -17.634 -26.160 -4.430 0.00 0.00 C +ATOM 3521 O ARG B 63 -17.941 -25.132 -5.036 0.00 0.00 O +ATOM 3522 CB ARG B 63 -15.426 -26.989 -5.302 0.00 0.00 C +ATOM 3523 CG ARG B 63 -14.685 -28.073 -6.065 0.00 0.00 C +ATOM 3524 CD ARG B 63 -13.577 -28.697 -5.251 0.00 0.00 C +ATOM 3525 NE ARG B 63 -14.015 -29.203 -3.953 0.00 0.00 N +ATOM 3526 CZ ARG B 63 -13.176 -29.693 -3.050 0.00 0.00 C +ATOM 3527 NH1 ARG B 63 -11.879 -29.739 -3.320 0.00 0.00 N1+ +ATOM 3528 NH2 ARG B 63 -13.617 -30.119 -1.878 0.00 0.00 N +ATOM 3529 H ARG B 63 -18.057 -28.579 -6.548 0.00 0.00 H +ATOM 3530 HA ARG B 63 -16.930 -28.128 -4.513 0.00 0.00 H +ATOM 3531 HB2 ARG B 63 -15.350 -26.145 -5.809 0.00 0.00 H +ATOM 3532 HB3 ARG B 63 -15.020 -26.909 -4.405 0.00 0.00 H +ATOM 3533 HG2 ARG B 63 -15.330 -28.794 -6.325 0.00 0.00 H +ATOM 3534 HG3 ARG B 63 -14.282 -27.678 -6.893 0.00 0.00 H +ATOM 3535 HD2 ARG B 63 -13.186 -29.455 -5.782 0.00 0.00 H +ATOM 3536 HD3 ARG B 63 -12.865 -28.003 -5.107 0.00 0.00 H +ATOM 3537 HE ARG B 63 -14.989 -29.178 -3.738 0.00 0.00 H +ATOM 3538 HH11 ARG B 63 -11.525 -29.394 -4.181 0.00 0.00 H +ATOM 3539 HH12 ARG B 63 -11.245 -30.132 -2.632 0.00 0.00 H +ATOM 3540 HH21 ARG B 63 -14.598 -30.053 -1.659 0.00 0.00 H +ATOM 3541 HH22 ARG B 63 -12.993 -30.504 -1.207 0.00 0.00 H +ATOM 3542 N SER B 64 -17.894 -26.344 -3.138 0.00 0.00 N +ATOM 3543 CA SER B 64 -18.603 -25.350 -2.337 0.00 0.00 C +ATOM 3544 C SER B 64 -17.862 -24.035 -2.164 0.00 0.00 C +ATOM 3545 O SER B 64 -16.631 -23.987 -2.196 0.00 0.00 O +ATOM 3546 CB SER B 64 -18.914 -25.911 -0.953 0.00 0.00 C +ATOM 3547 OG SER B 64 -17.720 -26.140 -0.225 0.00 0.00 O +ATOM 3548 H SER B 64 -17.551 -27.249 -2.752 0.00 0.00 H +ATOM 3549 HA SER B 64 -19.489 -25.150 -2.804 0.00 0.00 H +ATOM 3550 HB2 SER B 64 -19.475 -25.256 -0.458 0.00 0.00 H +ATOM 3551 HB3 SER B 64 -19.400 -26.773 -1.056 0.00 0.00 H +ATOM 3552 HG SER B 64 -17.945 -26.354 0.725 0.00 0.00 H +ATOM 3553 N MET B 65 -18.636 -22.974 -1.953 0.00 0.00 N +ATOM 3554 CA MET B 65 -18.096 -21.638 -1.764 0.00 0.00 C +ATOM 3555 C MET B 65 -17.229 -21.606 -0.513 0.00 0.00 C +ATOM 3556 O MET B 65 -16.203 -20.930 -0.476 0.00 0.00 O +ATOM 3557 CB MET B 65 -19.237 -20.623 -1.644 0.00 0.00 C +ATOM 3558 CG MET B 65 -18.822 -19.185 -1.926 0.00 0.00 C +ATOM 3559 SD MET B 65 -18.102 -18.987 -3.582 0.00 0.00 S +ATOM 3560 CE MET B 65 -19.536 -18.615 -4.550 0.00 0.00 C +ATOM 3561 H MET B 65 -19.659 -23.186 -1.935 0.00 0.00 H +ATOM 3562 HA MET B 65 -17.514 -21.418 -2.550 0.00 0.00 H +ATOM 3563 HB2 MET B 65 -19.968 -20.876 -2.291 0.00 0.00 H +ATOM 3564 HB3 MET B 65 -19.616 -20.667 -0.710 0.00 0.00 H +ATOM 3565 HG2 MET B 65 -19.640 -18.581 -1.817 0.00 0.00 H +ATOM 3566 HG3 MET B 65 -18.156 -18.889 -1.209 0.00 0.00 H +ATOM 3567 HE1 MET B 65 -20.228 -18.159 -3.983 0.00 0.00 H +ATOM 3568 HE2 MET B 65 -19.292 -18.008 -5.312 0.00 0.00 H +ATOM 3569 HE3 MET B 65 -19.930 -19.460 -4.924 0.00 0.00 H +ATOM 3570 N VAL B 66 -17.637 -22.345 0.513 0.00 0.00 N +ATOM 3571 CA VAL B 66 -16.871 -22.395 1.755 0.00 0.00 C +ATOM 3572 C VAL B 66 -15.476 -22.954 1.494 0.00 0.00 C +ATOM 3573 O VAL B 66 -14.483 -22.368 1.915 0.00 0.00 O +ATOM 3574 CB VAL B 66 -17.575 -23.263 2.821 0.00 0.00 C +ATOM 3575 CG1 VAL B 66 -16.706 -23.368 4.070 0.00 0.00 C +ATOM 3576 CG2 VAL B 66 -18.927 -22.649 3.172 0.00 0.00 C +ATOM 3577 H VAL B 66 -18.517 -22.865 0.360 0.00 0.00 H +ATOM 3578 HA VAL B 66 -16.770 -21.457 2.099 0.00 0.00 H +ATOM 3579 HB VAL B 66 -17.665 -24.180 2.451 0.00 0.00 H +ATOM 3580 HG11 VAL B 66 -16.693 -24.316 4.387 0.00 0.00 H +ATOM 3581 HG12 VAL B 66 -15.775 -23.076 3.853 0.00 0.00 H +ATOM 3582 HG13 VAL B 66 -17.082 -22.781 4.787 0.00 0.00 H +ATOM 3583 HG21 VAL B 66 -19.210 -22.973 4.074 0.00 0.00 H +ATOM 3584 HG22 VAL B 66 -19.600 -22.925 2.487 0.00 0.00 H +ATOM 3585 HG23 VAL B 66 -18.843 -21.653 3.182 0.00 0.00 H +ATOM 3586 N TRP B 67 -15.401 -24.084 0.797 0.00 0.00 N +ATOM 3587 CA TRP B 67 -14.105 -24.682 0.485 0.00 0.00 C +ATOM 3588 C TRP B 67 -13.277 -23.739 -0.390 0.00 0.00 C +ATOM 3589 O TRP B 67 -12.087 -23.546 -0.153 0.00 0.00 O +ATOM 3590 CB TRP B 67 -14.271 -26.011 -0.256 0.00 0.00 C +ATOM 3591 CG TRP B 67 -12.950 -26.613 -0.634 0.00 0.00 C +ATOM 3592 CD1 TRP B 67 -12.146 -27.390 0.149 0.00 0.00 C +ATOM 3593 CD2 TRP B 67 -12.246 -26.424 -1.867 0.00 0.00 C +ATOM 3594 CE2 TRP B 67 -11.018 -27.114 -1.758 0.00 0.00 C +ATOM 3595 CE3 TRP B 67 -12.532 -25.734 -3.053 0.00 0.00 C +ATOM 3596 NE1 TRP B 67 -10.983 -27.695 -0.518 0.00 0.00 N +ATOM 3597 CZ2 TRP B 67 -10.073 -27.135 -2.793 0.00 0.00 C +ATOM 3598 CZ3 TRP B 67 -11.595 -25.754 -4.082 0.00 0.00 C +ATOM 3599 CH2 TRP B 67 -10.379 -26.451 -3.942 0.00 0.00 C +ATOM 3600 H TRP B 67 -16.305 -24.486 0.507 0.00 0.00 H +ATOM 3601 HA TRP B 67 -13.608 -24.806 1.348 0.00 0.00 H +ATOM 3602 HB2 TRP B 67 -14.730 -26.653 0.334 0.00 0.00 H +ATOM 3603 HB3 TRP B 67 -14.774 -25.854 -1.090 0.00 0.00 H +ATOM 3604 HD1 TRP B 67 -12.367 -27.695 1.075 0.00 0.00 H +ATOM 3605 HE1 TRP B 67 -10.235 -28.249 -0.158 0.00 0.00 H +ATOM 3606 HE3 TRP B 67 -13.388 -25.238 -3.165 0.00 0.00 H +ATOM 3607 HZ2 TRP B 67 -9.212 -27.635 -2.679 0.00 0.00 H +ATOM 3608 HZ3 TRP B 67 -11.790 -25.268 -4.925 0.00 0.00 H +ATOM 3609 HH2 TRP B 67 -9.732 -26.440 -4.705 0.00 0.00 H +ATOM 3610 N ARG B 68 -13.914 -23.178 -1.413 0.00 0.00 N +ATOM 3611 CA ARG B 68 -13.256 -22.252 -2.326 0.00 0.00 C +ATOM 3612 C ARG B 68 -12.700 -21.071 -1.541 0.00 0.00 C +ATOM 3613 O ARG B 68 -11.527 -20.728 -1.673 0.00 0.00 O +ATOM 3614 CB ARG B 68 -14.248 -21.753 -3.386 0.00 0.00 C +ATOM 3615 CG ARG B 68 -14.607 -22.785 -4.437 0.00 0.00 C +ATOM 3616 CD ARG B 68 -15.800 -22.344 -5.279 0.00 0.00 C +ATOM 3617 NE ARG B 68 -15.624 -21.012 -5.851 0.00 0.00 N +ATOM 3618 CZ ARG B 68 -16.495 -20.431 -6.669 0.00 0.00 C +ATOM 3619 NH1 ARG B 68 -17.609 -21.066 -7.014 0.00 0.00 N1+ +ATOM 3620 NH2 ARG B 68 -16.256 -19.214 -7.144 0.00 0.00 N +ATOM 3621 H ARG B 68 -14.915 -23.456 -1.504 0.00 0.00 H +ATOM 3622 HA ARG B 68 -12.496 -22.724 -2.777 0.00 0.00 H +ATOM 3623 HB2 ARG B 68 -15.084 -21.478 -2.920 0.00 0.00 H +ATOM 3624 HB3 ARG B 68 -13.840 -20.969 -3.845 0.00 0.00 H +ATOM 3625 HG2 ARG B 68 -13.832 -22.924 -5.050 0.00 0.00 H +ATOM 3626 HG3 ARG B 68 -14.846 -23.646 -3.994 0.00 0.00 H +ATOM 3627 HD2 ARG B 68 -15.918 -23.007 -6.016 0.00 0.00 H +ATOM 3628 HD3 ARG B 68 -16.608 -22.347 -4.691 0.00 0.00 H +ATOM 3629 HE ARG B 68 -14.790 -20.503 -5.610 0.00 0.00 H +ATOM 3630 HH11 ARG B 68 -17.810 -21.969 -6.650 0.00 0.00 H +ATOM 3631 HH12 ARG B 68 -18.254 -20.621 -7.651 0.00 0.00 H +ATOM 3632 HH21 ARG B 68 -15.424 -18.725 -6.867 0.00 0.00 H +ATOM 3633 HH22 ARG B 68 -16.896 -18.782 -7.771 0.00 0.00 H +ATOM 3634 N ASP B 69 -13.543 -20.455 -0.716 0.00 0.00 N +ATOM 3635 CA ASP B 69 -13.110 -19.317 0.085 0.00 0.00 C +ATOM 3636 C ASP B 69 -11.949 -19.687 0.987 0.00 0.00 C +ATOM 3637 O ASP B 69 -10.911 -19.028 0.971 0.00 0.00 O +ATOM 3638 CB ASP B 69 -14.250 -18.787 0.955 0.00 0.00 C +ATOM 3639 CG ASP B 69 -15.308 -18.075 0.155 0.00 0.00 C +ATOM 3640 OD1 ASP B 69 -14.946 -17.256 -0.713 0.00 0.00 O +ATOM 3641 OD2 ASP B 69 -16.504 -18.326 0.402 0.00 0.00 O1- +ATOM 3642 H ASP B 69 -14.500 -20.843 -0.695 0.00 0.00 H +ATOM 3643 HA ASP B 69 -12.777 -18.612 -0.556 0.00 0.00 H +ATOM 3644 HB2 ASP B 69 -14.663 -19.562 1.422 0.00 0.00 H +ATOM 3645 HB3 ASP B 69 -13.861 -18.154 1.615 0.00 0.00 H +ATOM 3646 N ALA B 70 -12.131 -20.744 1.775 0.00 0.00 N +ATOM 3647 CA ALA B 70 -11.106 -21.188 2.707 0.00 0.00 C +ATOM 3648 C ALA B 70 -9.786 -21.547 2.030 0.00 0.00 C +ATOM 3649 O ALA B 70 -8.715 -21.240 2.551 0.00 0.00 O +ATOM 3650 CB ALA B 70 -11.621 -22.381 3.523 0.00 0.00 C +ATOM 3651 H ALA B 70 -13.052 -21.213 1.667 0.00 0.00 H +ATOM 3652 HA ALA B 70 -10.929 -20.442 3.376 0.00 0.00 H +ATOM 3653 HB1 ALA B 70 -10.849 -22.953 3.791 0.00 0.00 H +ATOM 3654 HB2 ALA B 70 -12.255 -22.911 2.964 0.00 0.00 H +ATOM 3655 HB3 ALA B 70 -12.089 -22.044 4.337 0.00 0.00 H +ATOM 3656 N THR B 71 -9.864 -22.198 0.875 0.00 0.00 N +ATOM 3657 CA THR B 71 -8.663 -22.607 0.147 0.00 0.00 C +ATOM 3658 C THR B 71 -7.958 -21.387 -0.441 0.00 0.00 C +ATOM 3659 O THR B 71 -6.749 -21.230 -0.299 0.00 0.00 O +ATOM 3660 CB THR B 71 -9.014 -23.591 -0.992 0.00 0.00 C +ATOM 3661 CG2 THR B 71 -7.740 -24.131 -1.652 0.00 0.00 C +ATOM 3662 OG1 THR B 71 -9.767 -24.689 -0.457 0.00 0.00 O +ATOM 3663 H THR B 71 -10.827 -22.387 0.541 0.00 0.00 H +ATOM 3664 HA THR B 71 -8.036 -23.054 0.791 0.00 0.00 H +ATOM 3665 HB THR B 71 -9.596 -23.107 -1.674 0.00 0.00 H +ATOM 3666 HG1 THR B 71 -10.706 -24.399 -0.248 0.00 0.00 H +ATOM 3667 HG21 THR B 71 -7.986 -24.713 -2.428 0.00 0.00 H +ATOM 3668 HG22 THR B 71 -7.220 -24.667 -0.986 0.00 0.00 H +ATOM 3669 HG23 THR B 71 -7.180 -23.366 -1.974 0.00 0.00 H +ATOM 3670 N TYR B 72 -8.728 -20.537 -1.111 0.00 0.00 N +ATOM 3671 CA TYR B 72 -8.213 -19.312 -1.707 0.00 0.00 C +ATOM 3672 C TYR B 72 -7.556 -18.473 -0.605 0.00 0.00 C +ATOM 3673 O TYR B 72 -6.447 -17.954 -0.773 0.00 0.00 O +ATOM 3674 CB TYR B 72 -9.374 -18.543 -2.347 0.00 0.00 C +ATOM 3675 CG TYR B 72 -9.033 -17.171 -2.904 0.00 0.00 C +ATOM 3676 CD1 TYR B 72 -8.250 -17.032 -4.053 0.00 0.00 C +ATOM 3677 CD2 TYR B 72 -9.530 -16.011 -2.299 0.00 0.00 C +ATOM 3678 CE1 TYR B 72 -7.977 -15.768 -4.592 0.00 0.00 C +ATOM 3679 CE2 TYR B 72 -9.263 -14.747 -2.828 0.00 0.00 C +ATOM 3680 CZ TYR B 72 -8.491 -14.633 -3.974 0.00 0.00 C +ATOM 3681 OH TYR B 72 -8.259 -13.393 -4.510 0.00 0.00 O +ATOM 3682 H TYR B 72 -9.732 -20.823 -1.173 0.00 0.00 H +ATOM 3683 HA TYR B 72 -7.510 -19.551 -2.372 0.00 0.00 H +ATOM 3684 HB2 TYR B 72 -9.741 -19.099 -3.098 0.00 0.00 H +ATOM 3685 HB3 TYR B 72 -10.091 -18.424 -1.653 0.00 0.00 H +ATOM 3686 HD1 TYR B 72 -7.877 -17.843 -4.500 0.00 0.00 H +ATOM 3687 HD2 TYR B 72 -10.086 -16.089 -1.475 0.00 0.00 H +ATOM 3688 HE1 TYR B 72 -7.418 -15.686 -5.415 0.00 0.00 H +ATOM 3689 HE2 TYR B 72 -9.626 -13.932 -2.382 0.00 0.00 H +ATOM 3690 HH TYR B 72 -8.982 -13.175 -5.165 0.00 0.00 H +ATOM 3691 N GLN B 73 -8.237 -18.360 0.532 0.00 0.00 N +ATOM 3692 CA GLN B 73 -7.708 -17.582 1.648 0.00 0.00 C +ATOM 3693 C GLN B 73 -6.437 -18.207 2.202 0.00 0.00 C +ATOM 3694 O GLN B 73 -5.506 -17.493 2.582 0.00 0.00 O +ATOM 3695 CB GLN B 73 -8.751 -17.444 2.761 0.00 0.00 C +ATOM 3696 CG GLN B 73 -8.266 -16.618 3.950 0.00 0.00 C +ATOM 3697 CD GLN B 73 -7.759 -15.250 3.531 0.00 0.00 C +ATOM 3698 NE2 GLN B 73 -6.494 -14.961 3.836 0.00 0.00 N +ATOM 3699 OE1 GLN B 73 -8.493 -14.464 2.937 0.00 0.00 O +ATOM 3700 H GLN B 73 -9.143 -18.855 0.554 0.00 0.00 H +ATOM 3701 HA GLN B 73 -7.476 -16.664 1.303 0.00 0.00 H +ATOM 3702 HB2 GLN B 73 -9.564 -17.000 2.387 0.00 0.00 H +ATOM 3703 HB3 GLN B 73 -8.989 -18.356 3.094 0.00 0.00 H +ATOM 3704 HG2 GLN B 73 -9.026 -16.496 4.584 0.00 0.00 H +ATOM 3705 HG3 GLN B 73 -7.524 -17.111 4.399 0.00 0.00 H +ATOM 3706 HE21 GLN B 73 -6.084 -14.069 3.574 0.00 0.00 H +ATOM 3707 HE22 GLN B 73 -5.953 -15.663 4.340 0.00 0.00 H +ATOM 3708 N ASN B 74 -6.378 -19.536 2.253 0.00 0.00 N +ATOM 3709 CA ASN B 74 -5.167 -20.171 2.763 0.00 0.00 C +ATOM 3710 C ASN B 74 -3.984 -19.732 1.911 0.00 0.00 C +ATOM 3711 O ASN B 74 -2.877 -19.541 2.416 0.00 0.00 O +ATOM 3712 CB ASN B 74 -5.276 -21.696 2.742 0.00 0.00 C +ATOM 3713 CG ASN B 74 -6.088 -22.233 3.900 0.00 0.00 C +ATOM 3714 ND2 ASN B 74 -6.643 -23.431 3.733 0.00 0.00 N +ATOM 3715 OD1 ASN B 74 -6.201 -21.585 4.945 0.00 0.00 O +ATOM 3716 H ASN B 74 -7.203 -20.036 1.924 0.00 0.00 H +ATOM 3717 HA ASN B 74 -5.012 -19.818 3.685 0.00 0.00 H +ATOM 3718 HB2 ASN B 74 -5.715 -21.968 1.891 0.00 0.00 H +ATOM 3719 HB3 ASN B 74 -4.357 -22.077 2.792 0.00 0.00 H +ATOM 3720 HD21 ASN B 74 -6.505 -23.928 2.874 0.00 0.00 H +ATOM 3721 HD22 ASN B 74 -7.195 -23.836 4.459 0.00 0.00 H +ATOM 3722 N ASP B 75 -4.227 -19.573 0.616 0.00 0.00 N +ATOM 3723 CA ASP B 75 -3.176 -19.147 -0.294 0.00 0.00 C +ATOM 3724 C ASP B 75 -2.853 -17.670 -0.089 0.00 0.00 C +ATOM 3725 O ASP B 75 -1.688 -17.291 -0.053 0.00 0.00 O +ATOM 3726 CB ASP B 75 -3.586 -19.410 -1.746 0.00 0.00 C +ATOM 3727 CG ASP B 75 -3.602 -20.898 -2.087 0.00 0.00 C +ATOM 3728 OD1 ASP B 75 -3.075 -21.701 -1.289 0.00 0.00 O +ATOM 3729 OD2 ASP B 75 -4.133 -21.263 -3.155 0.00 0.00 O1- +ATOM 3730 H ASP B 75 -5.198 -19.773 0.322 0.00 0.00 H +ATOM 3731 HA ASP B 75 -2.346 -19.664 -0.058 0.00 0.00 H +ATOM 3732 HB2 ASP B 75 -4.498 -19.046 -1.880 0.00 0.00 H +ATOM 3733 HB3 ASP B 75 -2.934 -18.957 -2.338 0.00 0.00 H +ATOM 3734 N LEU B 76 -3.879 -16.838 0.055 0.00 0.00 N +ATOM 3735 CA LEU B 76 -3.647 -15.415 0.271 0.00 0.00 C +ATOM 3736 C LEU B 76 -2.909 -15.222 1.585 0.00 0.00 C +ATOM 3737 O LEU B 76 -2.059 -14.346 1.697 0.00 0.00 O +ATOM 3738 CB LEU B 76 -4.963 -14.626 0.300 0.00 0.00 C +ATOM 3739 CG LEU B 76 -5.747 -14.536 -1.004 0.00 0.00 C +ATOM 3740 CD1 LEU B 76 -6.802 -13.434 -0.882 0.00 0.00 C +ATOM 3741 CD2 LEU B 76 -4.806 -14.243 -2.156 0.00 0.00 C +ATOM 3742 H LEU B 76 -4.812 -17.270 0.003 0.00 0.00 H +ATOM 3743 HA LEU B 76 -3.073 -15.067 -0.471 0.00 0.00 H +ATOM 3744 HB2 LEU B 76 -5.558 -15.057 0.979 0.00 0.00 H +ATOM 3745 HB3 LEU B 76 -4.749 -13.693 0.588 0.00 0.00 H +ATOM 3746 HG LEU B 76 -6.199 -15.404 -1.177 0.00 0.00 H +ATOM 3747 HD11 LEU B 76 -7.423 -13.653 -0.130 0.00 0.00 H +ATOM 3748 HD12 LEU B 76 -7.317 -13.374 -1.736 0.00 0.00 H +ATOM 3749 HD13 LEU B 76 -6.349 -12.562 -0.701 0.00 0.00 H +ATOM 3750 HD21 LEU B 76 -4.336 -13.373 -1.996 0.00 0.00 H +ATOM 3751 HD22 LEU B 76 -4.127 -14.975 -2.232 0.00 0.00 H +ATOM 3752 HD23 LEU B 76 -5.325 -14.185 -3.010 0.00 0.00 H +ATOM 3753 N THR B 77 -3.239 -16.043 2.577 0.00 0.00 N +ATOM 3754 CA THR B 77 -2.581 -15.968 3.878 0.00 0.00 C +ATOM 3755 C THR B 77 -1.107 -16.351 3.721 0.00 0.00 C +ATOM 3756 O THR B 77 -0.220 -15.716 4.302 0.00 0.00 O +ATOM 3757 CB THR B 77 -3.271 -16.912 4.906 0.00 0.00 C +ATOM 3758 CG2 THR B 77 -2.443 -17.036 6.171 0.00 0.00 C +ATOM 3759 OG1 THR B 77 -4.564 -16.389 5.242 0.00 0.00 O +ATOM 3760 H THR B 77 -3.986 -16.725 2.351 0.00 0.00 H +ATOM 3761 HA THR B 77 -2.626 -15.025 4.207 0.00 0.00 H +ATOM 3762 HB THR B 77 -3.396 -17.824 4.472 0.00 0.00 H +ATOM 3763 HG1 THR B 77 -4.474 -15.625 5.889 0.00 0.00 H +ATOM 3764 HG21 THR B 77 -3.017 -16.856 6.975 0.00 0.00 H +ATOM 3765 HG22 THR B 77 -1.689 -16.374 6.153 0.00 0.00 H +ATOM 3766 HG23 THR B 77 -2.062 -17.962 6.242 0.00 0.00 H +ATOM 3767 N GLY B 78 -0.844 -17.388 2.928 0.00 0.00 N +ATOM 3768 CA GLY B 78 0.531 -17.802 2.708 0.00 0.00 C +ATOM 3769 C GLY B 78 1.293 -16.680 2.023 0.00 0.00 C +ATOM 3770 O GLY B 78 2.457 -16.417 2.310 0.00 0.00 O +ATOM 3771 H GLY B 78 -1.663 -17.844 2.508 0.00 0.00 H +ATOM 3772 HA2 GLY B 78 0.965 -18.012 3.586 0.00 0.00 H +ATOM 3773 HA3 GLY B 78 0.550 -18.619 2.129 0.00 0.00 H +ATOM 3774 N ILE B 79 0.624 -16.017 1.094 0.00 0.00 N +ATOM 3775 CA ILE B 79 1.221 -14.904 0.373 0.00 0.00 C +ATOM 3776 C ILE B 79 1.451 -13.755 1.356 0.00 0.00 C +ATOM 3777 O ILE B 79 2.485 -13.097 1.328 0.00 0.00 O +ATOM 3778 CB ILE B 79 0.291 -14.460 -0.783 0.00 0.00 C +ATOM 3779 CG1 ILE B 79 0.387 -15.478 -1.926 0.00 0.00 C +ATOM 3780 CG2 ILE B 79 0.636 -13.054 -1.243 0.00 0.00 C +ATOM 3781 CD ILE B 79 -0.478 -15.152 -3.126 0.00 0.00 C +ATOM 3782 H ILE B 79 -0.345 -16.354 0.927 0.00 0.00 H +ATOM 3783 HA ILE B 79 2.123 -15.207 0.078 0.00 0.00 H +ATOM 3784 HB ILE B 79 -0.637 -14.464 -0.444 0.00 0.00 H +ATOM 3785 HG12 ILE B 79 1.342 -15.533 -2.219 0.00 0.00 H +ATOM 3786 HG13 ILE B 79 0.116 -16.373 -1.569 0.00 0.00 H +ATOM 3787 HG21 ILE B 79 0.560 -12.430 -0.467 0.00 0.00 H +ATOM 3788 HG22 ILE B 79 -0.001 -12.782 -1.963 0.00 0.00 H +ATOM 3789 HG23 ILE B 79 1.571 -13.047 -1.595 0.00 0.00 H +ATOM 3790 HD11 ILE B 79 -1.435 -15.117 -2.844 0.00 0.00 H +ATOM 3791 HD12 ILE B 79 -0.359 -15.859 -3.821 0.00 0.00 H +ATOM 3792 HD13 ILE B 79 -0.206 -14.266 -3.498 0.00 0.00 H +ATOM 3793 N SER B 80 0.486 -13.535 2.241 0.00 0.00 N +ATOM 3794 CA SER B 80 0.591 -12.471 3.231 0.00 0.00 C +ATOM 3795 C SER B 80 1.740 -12.724 4.184 0.00 0.00 C +ATOM 3796 O SER B 80 2.526 -11.826 4.455 0.00 0.00 O +ATOM 3797 CB SER B 80 -0.700 -12.354 4.036 0.00 0.00 C +ATOM 3798 OG SER B 80 -0.505 -11.488 5.142 0.00 0.00 O +ATOM 3799 H SER B 80 -0.329 -14.172 2.167 0.00 0.00 H +ATOM 3800 HA SER B 80 0.774 -11.608 2.742 0.00 0.00 H +ATOM 3801 HB2 SER B 80 -1.410 -11.981 3.454 0.00 0.00 H +ATOM 3802 HB3 SER B 80 -0.954 -13.253 4.370 0.00 0.00 H +ATOM 3803 HG SER B 80 -0.559 -12.014 5.990 0.00 0.00 H +ATOM 3804 N ASN B 81 1.832 -13.948 4.698 0.00 0.00 N +ATOM 3805 CA ASN B 81 2.897 -14.309 5.634 0.00 0.00 C +ATOM 3806 C ASN B 81 4.273 -14.345 4.981 0.00 0.00 C +ATOM 3807 O ASN B 81 5.284 -14.036 5.618 0.00 0.00 O +ATOM 3808 CB ASN B 81 2.634 -15.686 6.255 0.00 0.00 C +ATOM 3809 CG ASN B 81 1.336 -15.745 7.030 0.00 0.00 C +ATOM 3810 ND2 ASN B 81 0.607 -16.844 6.877 0.00 0.00 N +ATOM 3811 OD1 ASN B 81 1.000 -14.824 7.772 0.00 0.00 O +ATOM 3812 H ASN B 81 1.098 -14.611 4.384 0.00 0.00 H +ATOM 3813 HA ASN B 81 2.925 -13.586 6.344 0.00 0.00 H +ATOM 3814 HB2 ASN B 81 2.599 -16.359 5.519 0.00 0.00 H +ATOM 3815 HB3 ASN B 81 3.387 -15.898 6.874 0.00 0.00 H +ATOM 3816 HD21 ASN B 81 0.929 -17.580 6.278 0.00 0.00 H +ATOM 3817 HD22 ASN B 81 -0.265 -16.942 7.358 0.00 0.00 H +ATOM 3818 N ALA B 82 4.317 -14.745 3.716 0.00 0.00 N +ATOM 3819 CA ALA B 82 5.585 -14.854 3.000 0.00 0.00 C +ATOM 3820 C ALA B 82 6.320 -13.532 2.804 0.00 0.00 C +ATOM 3821 O ALA B 82 5.712 -12.464 2.779 0.00 0.00 O +ATOM 3822 CB ALA B 82 5.352 -15.506 1.640 0.00 0.00 C +ATOM 3823 H ALA B 82 3.399 -14.967 3.292 0.00 0.00 H +ATOM 3824 HA ALA B 82 6.196 -15.487 3.521 0.00 0.00 H +ATOM 3825 HB1 ALA B 82 6.185 -15.440 1.093 0.00 0.00 H +ATOM 3826 HB2 ALA B 82 4.606 -15.036 1.170 0.00 0.00 H +ATOM 3827 HB3 ALA B 82 5.113 -16.467 1.769 0.00 0.00 H +ATOM 3828 N THR B 83 7.640 -13.620 2.679 0.00 0.00 N +ATOM 3829 CA THR B 83 8.457 -12.449 2.416 0.00 0.00 C +ATOM 3830 C THR B 83 8.699 -12.427 0.906 0.00 0.00 C +ATOM 3831 O THR B 83 8.969 -11.386 0.316 0.00 0.00 O +ATOM 3832 CB THR B 83 9.824 -12.519 3.129 0.00 0.00 C +ATOM 3833 CG2 THR B 83 9.659 -12.384 4.636 0.00 0.00 C +ATOM 3834 OG1 THR B 83 10.455 -13.765 2.820 0.00 0.00 O +ATOM 3835 H THR B 83 8.024 -14.579 2.784 0.00 0.00 H +ATOM 3836 HA THR B 83 7.948 -11.637 2.661 0.00 0.00 H +ATOM 3837 HB THR B 83 10.414 -11.766 2.779 0.00 0.00 H +ATOM 3838 HG1 THR B 83 9.988 -14.213 2.049 0.00 0.00 H +ATOM 3839 HG21 THR B 83 9.051 -11.614 4.844 0.00 0.00 H +ATOM 3840 HG22 THR B 83 10.552 -12.222 5.063 0.00 0.00 H +ATOM 3841 HG23 THR B 83 9.263 -13.226 5.012 0.00 0.00 H +ATOM 3842 N CYS B 84 8.603 -13.590 0.274 0.00 0.00 N +ATOM 3843 CA CYS B 84 8.823 -13.657 -1.159 0.00 0.00 C +ATOM 3844 C CYS B 84 8.095 -14.827 -1.778 0.00 0.00 C +ATOM 3845 O CYS B 84 7.648 -15.743 -1.080 0.00 0.00 O +ATOM 3846 CB CYS B 84 10.314 -13.789 -1.460 0.00 0.00 C +ATOM 3847 SG CYS B 84 11.019 -15.351 -0.892 0.00 0.00 S +ATOM 3848 H CYS B 84 8.370 -14.399 0.864 0.00 0.00 H +ATOM 3849 HA CYS B 84 8.466 -12.807 -1.574 0.00 0.00 H +ATOM 3850 HB2 CYS B 84 10.440 -13.728 -2.444 0.00 0.00 H +ATOM 3851 HB3 CYS B 84 10.790 -13.046 -1.002 0.00 0.00 H +ATOM 3852 HG CYS B 84 11.960 -15.201 -0.586 0.00 0.00 H +ATOM 3853 N GLY B 85 7.981 -14.788 -3.098 0.00 0.00 N +ATOM 3854 CA GLY B 85 7.328 -15.867 -3.803 0.00 0.00 C +ATOM 3855 C GLY B 85 8.291 -16.561 -4.756 0.00 0.00 C +ATOM 3856 O GLY B 85 9.135 -15.923 -5.386 0.00 0.00 O +ATOM 3857 H GLY B 85 8.383 -13.954 -3.552 0.00 0.00 H +ATOM 3858 HA2 GLY B 85 6.974 -16.542 -3.142 0.00 0.00 H +ATOM 3859 HA3 GLY B 85 6.545 -15.508 -4.329 0.00 0.00 H +ATOM 3860 N VAL B 86 8.182 -17.879 -4.834 0.00 0.00 N +ATOM 3861 CA VAL B 86 9.002 -18.670 -5.742 0.00 0.00 C +ATOM 3862 C VAL B 86 7.983 -19.400 -6.600 0.00 0.00 C +ATOM 3863 O VAL B 86 7.183 -20.180 -6.082 0.00 0.00 O +ATOM 3864 CB VAL B 86 9.874 -19.684 -4.981 0.00 0.00 C +ATOM 3865 CG1 VAL B 86 10.687 -20.514 -5.960 0.00 0.00 C +ATOM 3866 CG2 VAL B 86 10.805 -18.951 -4.022 0.00 0.00 C +ATOM 3867 H VAL B 86 7.469 -18.296 -4.199 0.00 0.00 H +ATOM 3868 HA VAL B 86 9.508 -18.059 -6.318 0.00 0.00 H +ATOM 3869 HB VAL B 86 9.265 -20.308 -4.504 0.00 0.00 H +ATOM 3870 HG11 VAL B 86 11.626 -20.602 -5.626 0.00 0.00 H +ATOM 3871 HG12 VAL B 86 10.279 -21.423 -6.048 0.00 0.00 H +ATOM 3872 HG13 VAL B 86 10.694 -20.066 -6.854 0.00 0.00 H +ATOM 3873 HG21 VAL B 86 10.666 -19.301 -3.096 0.00 0.00 H +ATOM 3874 HG22 VAL B 86 10.600 -17.973 -4.047 0.00 0.00 H +ATOM 3875 HG23 VAL B 86 11.752 -19.104 -4.302 0.00 0.00 H +ATOM 3876 N PHE B 87 7.990 -19.130 -7.903 0.00 0.00 N +ATOM 3877 CA PHE B 87 7.030 -19.754 -8.808 0.00 0.00 C +ATOM 3878 C PHE B 87 7.633 -20.708 -9.842 0.00 0.00 C +ATOM 3879 O PHE B 87 8.422 -20.305 -10.699 0.00 0.00 O +ATOM 3880 CB PHE B 87 6.216 -18.663 -9.524 0.00 0.00 C +ATOM 3881 CG PHE B 87 5.334 -17.866 -8.600 0.00 0.00 C +ATOM 3882 CD1 PHE B 87 4.018 -18.259 -8.359 0.00 0.00 C +ATOM 3883 CD2 PHE B 87 5.842 -16.767 -7.913 0.00 0.00 C +ATOM 3884 CE1 PHE B 87 3.216 -17.575 -7.440 0.00 0.00 C +ATOM 3885 CE2 PHE B 87 5.053 -16.070 -6.988 0.00 0.00 C +ATOM 3886 CZ PHE B 87 3.731 -16.477 -6.749 0.00 0.00 C +ATOM 3887 H PHE B 87 8.715 -18.458 -8.208 0.00 0.00 H +ATOM 3888 HA PHE B 87 6.401 -20.314 -8.230 0.00 0.00 H +ATOM 3889 HB2 PHE B 87 6.855 -18.043 -9.949 0.00 0.00 H +ATOM 3890 HB3 PHE B 87 5.640 -19.108 -10.190 0.00 0.00 H +ATOM 3891 HD1 PHE B 87 3.637 -19.040 -8.846 0.00 0.00 H +ATOM 3892 HD2 PHE B 87 6.780 -16.469 -8.078 0.00 0.00 H +ATOM 3893 HE1 PHE B 87 2.272 -17.878 -7.284 0.00 0.00 H +ATOM 3894 HE2 PHE B 87 5.438 -15.278 -6.499 0.00 0.00 H +ATOM 3895 HZ PHE B 87 3.168 -15.989 -6.094 0.00 0.00 H +ATOM 3896 N LEU B 88 7.261 -21.980 -9.741 0.00 0.00 N +ATOM 3897 CA LEU B 88 7.716 -23.008 -10.680 0.00 0.00 C +ATOM 3898 C LEU B 88 6.821 -22.750 -11.875 0.00 0.00 C +ATOM 3899 O LEU B 88 5.725 -23.311 -11.985 0.00 0.00 O +ATOM 3900 CB LEU B 88 7.465 -24.398 -10.094 0.00 0.00 C +ATOM 3901 CG LEU B 88 8.437 -24.889 -9.011 0.00 0.00 C +ATOM 3902 CD1 LEU B 88 8.833 -23.767 -8.083 0.00 0.00 C +ATOM 3903 CD2 LEU B 88 7.792 -26.021 -8.232 0.00 0.00 C +ATOM 3904 H LEU B 88 6.622 -22.184 -8.943 0.00 0.00 H +ATOM 3905 HA LEU B 88 8.638 -22.821 -10.928 0.00 0.00 H +ATOM 3906 HB2 LEU B 88 6.550 -24.400 -9.690 0.00 0.00 H +ATOM 3907 HB3 LEU B 88 7.501 -25.058 -10.843 0.00 0.00 H +ATOM 3908 HG LEU B 88 9.253 -25.262 -9.460 0.00 0.00 H +ATOM 3909 HD11 LEU B 88 9.282 -23.037 -8.603 0.00 0.00 H +ATOM 3910 HD12 LEU B 88 9.467 -24.109 -7.385 0.00 0.00 H +ATOM 3911 HD13 LEU B 88 8.019 -23.394 -7.631 0.00 0.00 H +ATOM 3912 HD21 LEU B 88 6.950 -25.696 -7.801 0.00 0.00 H +ATOM 3913 HD22 LEU B 88 7.575 -26.776 -8.852 0.00 0.00 H +ATOM 3914 HD23 LEU B 88 8.422 -26.345 -7.525 0.00 0.00 H +ATOM 3915 N TYR B 89 7.290 -21.871 -12.756 0.00 0.00 N +ATOM 3916 CA TYR B 89 6.518 -21.443 -13.912 0.00 0.00 C +ATOM 3917 C TYR B 89 6.613 -22.291 -15.176 0.00 0.00 C +ATOM 3918 O TYR B 89 7.660 -22.350 -15.827 0.00 0.00 O +ATOM 3919 CB TYR B 89 6.900 -20.012 -14.251 0.00 0.00 C +ATOM 3920 CG TYR B 89 5.771 -19.209 -14.828 0.00 0.00 C +ATOM 3921 CD1 TYR B 89 4.688 -18.822 -14.031 0.00 0.00 C +ATOM 3922 CD2 TYR B 89 5.800 -18.790 -16.156 0.00 0.00 C +ATOM 3923 CE1 TYR B 89 3.674 -18.033 -14.544 0.00 0.00 C +ATOM 3924 CE2 TYR B 89 4.788 -18.001 -16.680 0.00 0.00 C +ATOM 3925 CZ TYR B 89 3.733 -17.622 -15.869 0.00 0.00 C +ATOM 3926 OH TYR B 89 2.754 -16.808 -16.373 0.00 0.00 O +ATOM 3927 H TYR B 89 8.250 -21.520 -12.546 0.00 0.00 H +ATOM 3928 HA TYR B 89 5.522 -21.412 -13.633 0.00 0.00 H +ATOM 3929 HB2 TYR B 89 7.211 -19.563 -13.416 0.00 0.00 H +ATOM 3930 HB3 TYR B 89 7.642 -20.034 -14.918 0.00 0.00 H +ATOM 3931 HD1 TYR B 89 4.649 -19.122 -13.078 0.00 0.00 H +ATOM 3932 HD2 TYR B 89 6.564 -19.062 -16.739 0.00 0.00 H +ATOM 3933 HE1 TYR B 89 2.904 -17.758 -13.968 0.00 0.00 H +ATOM 3934 HE2 TYR B 89 4.819 -17.709 -17.634 0.00 0.00 H +ATOM 3935 HH TYR B 89 2.971 -16.576 -17.321 0.00 0.00 H +ATOM 3936 N ASP B 90 5.487 -22.899 -15.534 0.00 0.00 N +ATOM 3937 CA ASP B 90 5.394 -23.757 -16.712 0.00 0.00 C +ATOM 3938 C ASP B 90 5.214 -22.916 -17.962 0.00 0.00 C +ATOM 3939 O ASP B 90 4.159 -22.319 -18.160 0.00 0.00 O +ATOM 3940 CB ASP B 90 4.208 -24.706 -16.579 0.00 0.00 C +ATOM 3941 CG ASP B 90 4.251 -25.828 -17.596 0.00 0.00 C +ATOM 3942 OD1 ASP B 90 4.473 -25.543 -18.795 0.00 0.00 O +ATOM 3943 OD2 ASP B 90 4.056 -26.992 -17.188 0.00 0.00 O1- +ATOM 3944 H ASP B 90 4.676 -22.711 -14.902 0.00 0.00 H +ATOM 3945 HA ASP B 90 6.273 -24.236 -16.799 0.00 0.00 H +ATOM 3946 HB2 ASP B 90 4.228 -25.100 -15.668 0.00 0.00 H +ATOM 3947 HB3 ASP B 90 3.376 -24.183 -16.716 0.00 0.00 H +ATOM 3948 N MET B 91 6.241 -22.887 -18.807 0.00 0.00 N +ATOM 3949 CA MET B 91 6.205 -22.105 -20.038 0.00 0.00 C +ATOM 3950 C MET B 91 5.501 -22.818 -21.198 0.00 0.00 C +ATOM 3951 O MET B 91 5.267 -22.211 -22.246 0.00 0.00 O +ATOM 3952 CB MET B 91 7.629 -21.735 -20.462 0.00 0.00 C +ATOM 3953 CG MET B 91 8.403 -20.926 -19.436 0.00 0.00 C +ATOM 3954 SD MET B 91 7.658 -19.314 -19.127 0.00 0.00 S +ATOM 3955 CE MET B 91 7.888 -18.536 -20.720 0.00 0.00 C +ATOM 3956 H MET B 91 7.058 -23.461 -18.518 0.00 0.00 H +ATOM 3957 HA MET B 91 5.696 -21.245 -19.851 0.00 0.00 H +ATOM 3958 HB2 MET B 91 8.143 -22.585 -20.653 0.00 0.00 H +ATOM 3959 HB3 MET B 91 7.585 -21.203 -21.321 0.00 0.00 H +ATOM 3960 HG2 MET B 91 8.462 -21.470 -18.570 0.00 0.00 H +ATOM 3961 HG3 MET B 91 9.369 -20.822 -19.763 0.00 0.00 H +ATOM 3962 HE1 MET B 91 8.758 -18.040 -20.731 0.00 0.00 H +ATOM 3963 HE2 MET B 91 7.896 -19.234 -21.438 0.00 0.00 H +ATOM 3964 HE3 MET B 91 7.140 -17.893 -20.893 0.00 0.00 H +ATOM 3965 N ASP B 92 5.168 -24.093 -21.014 0.00 0.00 N +ATOM 3966 CA ASP B 92 4.491 -24.875 -22.058 0.00 0.00 C +ATOM 3967 C ASP B 92 2.975 -24.815 -21.872 0.00 0.00 C +ATOM 3968 O ASP B 92 2.222 -24.661 -22.829 0.00 0.00 O +ATOM 3969 CB ASP B 92 4.968 -26.332 -22.013 0.00 0.00 C +ATOM 3970 CG ASP B 92 6.473 -26.453 -22.149 0.00 0.00 C +ATOM 3971 OD1 ASP B 92 7.055 -27.385 -21.554 0.00 0.00 O +ATOM 3972 OD2 ASP B 92 7.080 -25.617 -22.852 0.00 0.00 O1- +ATOM 3973 H ASP B 92 5.422 -24.483 -20.087 0.00 0.00 H +ATOM 3974 HA ASP B 92 4.698 -24.436 -22.936 0.00 0.00 H +ATOM 3975 HB2 ASP B 92 4.693 -26.716 -21.141 0.00 0.00 H +ATOM 3976 HB3 ASP B 92 4.538 -26.818 -22.763 0.00 0.00 H +ATOM 3977 N GLN B 93 2.533 -24.953 -20.628 0.00 0.00 N +ATOM 3978 CA GLN B 93 1.114 -24.871 -20.309 0.00 0.00 C +ATOM 3979 C GLN B 93 0.985 -23.798 -19.236 0.00 0.00 C +ATOM 3980 O GLN B 93 1.079 -24.073 -18.041 0.00 0.00 O +ATOM 3981 CB GLN B 93 0.586 -26.217 -19.805 0.00 0.00 C +ATOM 3982 CG GLN B 93 1.428 -26.870 -18.727 0.00 0.00 C +ATOM 3983 CD GLN B 93 0.808 -28.152 -18.207 0.00 0.00 C +ATOM 3984 NE2 GLN B 93 1.551 -28.873 -17.374 0.00 0.00 N +ATOM 3985 OE1 GLN B 93 -0.323 -28.494 -18.553 0.00 0.00 O +ATOM 3986 H GLN B 93 3.272 -25.121 -19.918 0.00 0.00 H +ATOM 3987 HA GLN B 93 0.632 -24.557 -21.113 0.00 0.00 H +ATOM 3988 HB2 GLN B 93 -0.341 -26.079 -19.439 0.00 0.00 H +ATOM 3989 HB3 GLN B 93 0.530 -26.851 -20.586 0.00 0.00 H +ATOM 3990 HG2 GLN B 93 2.328 -27.083 -19.105 0.00 0.00 H +ATOM 3991 HG3 GLN B 93 1.527 -26.232 -17.964 0.00 0.00 H +ATOM 3992 HE21 GLN B 93 1.195 -29.740 -16.973 0.00 0.00 H +ATOM 3993 HE22 GLN B 93 2.485 -28.538 -17.146 0.00 0.00 H +ATOM 3994 N LEU B 94 0.793 -22.565 -19.684 0.00 0.00 N +ATOM 3995 CA LEU B 94 0.680 -21.424 -18.784 0.00 0.00 C +ATOM 3996 C LEU B 94 -0.390 -21.596 -17.709 0.00 0.00 C +ATOM 3997 O LEU B 94 -1.512 -22.007 -17.986 0.00 0.00 O +ATOM 3998 CB LEU B 94 0.413 -20.154 -19.598 0.00 0.00 C +ATOM 3999 CG LEU B 94 1.478 -19.833 -20.655 0.00 0.00 C +ATOM 4000 CD1 LEU B 94 1.129 -18.534 -21.378 0.00 0.00 C +ATOM 4001 CD2 LEU B 94 2.843 -19.721 -19.982 0.00 0.00 C +ATOM 4002 H LEU B 94 0.731 -22.483 -20.721 0.00 0.00 H +ATOM 4003 HA LEU B 94 1.576 -21.290 -18.320 0.00 0.00 H +ATOM 4004 HB2 LEU B 94 -0.448 -20.270 -20.072 0.00 0.00 H +ATOM 4005 HB3 LEU B 94 0.378 -19.390 -18.971 0.00 0.00 H +ATOM 4006 HG LEU B 94 1.515 -20.579 -21.315 0.00 0.00 H +ATOM 4007 HD11 LEU B 94 0.241 -18.632 -21.827 0.00 0.00 H +ATOM 4008 HD12 LEU B 94 1.830 -18.337 -22.063 0.00 0.00 H +ATOM 4009 HD13 LEU B 94 1.088 -17.786 -20.716 0.00 0.00 H +ATOM 4010 HD21 LEU B 94 2.819 -18.991 -19.300 0.00 0.00 H +ATOM 4011 HD22 LEU B 94 3.066 -20.587 -19.536 0.00 0.00 H +ATOM 4012 HD23 LEU B 94 3.537 -19.512 -20.670 0.00 0.00 H +ATOM 4013 N ASP B 95 -0.029 -21.283 -16.473 0.00 0.00 N +ATOM 4014 CA ASP B 95 -0.965 -21.399 -15.365 0.00 0.00 C +ATOM 4015 C ASP B 95 -1.412 -20.020 -14.895 0.00 0.00 C +ATOM 4016 O ASP B 95 -0.627 -19.264 -14.323 0.00 0.00 O +ATOM 4017 CB ASP B 95 -0.320 -22.163 -14.212 0.00 0.00 C +ATOM 4018 CG ASP B 95 -1.150 -22.106 -12.946 0.00 0.00 C +ATOM 4019 OD1 ASP B 95 -2.394 -22.127 -13.057 0.00 0.00 O +ATOM 4020 OD2 ASP B 95 -0.561 -22.051 -11.846 0.00 0.00 O1- +ATOM 4021 H ASP B 95 0.949 -20.958 -16.368 0.00 0.00 H +ATOM 4022 HA ASP B 95 -1.783 -21.871 -15.711 0.00 0.00 H +ATOM 4023 HB2 ASP B 95 -0.222 -23.112 -14.487 0.00 0.00 H +ATOM 4024 HB3 ASP B 95 0.567 -21.758 -14.031 0.00 0.00 H +ATOM 4025 N ASP B 96 -2.675 -19.690 -15.140 0.00 0.00 N +ATOM 4026 CA ASP B 96 -3.187 -18.391 -14.732 0.00 0.00 C +ATOM 4027 C ASP B 96 -3.282 -18.220 -13.214 0.00 0.00 C +ATOM 4028 O ASP B 96 -3.248 -17.098 -12.710 0.00 0.00 O +ATOM 4029 CB ASP B 96 -4.536 -18.111 -15.401 0.00 0.00 C +ATOM 4030 CG ASP B 96 -5.528 -19.259 -15.262 0.00 0.00 C +ATOM 4031 OD1 ASP B 96 -5.155 -20.347 -14.776 0.00 0.00 O +ATOM 4032 OD2 ASP B 96 -6.696 -19.060 -15.661 0.00 0.00 O1- +ATOM 4033 H ASP B 96 -3.234 -20.406 -15.624 0.00 0.00 H +ATOM 4034 HA ASP B 96 -2.530 -17.690 -15.064 0.00 0.00 H +ATOM 4035 HB2 ASP B 96 -4.928 -17.301 -14.977 0.00 0.00 H +ATOM 4036 HB3 ASP B 96 -4.373 -17.948 -16.368 0.00 0.00 H +ATOM 4037 N GLY B 97 -3.384 -19.327 -12.487 0.00 0.00 N +ATOM 4038 CA GLY B 97 -3.451 -19.246 -11.040 0.00 0.00 C +ATOM 4039 C GLY B 97 -2.135 -18.688 -10.524 0.00 0.00 C +ATOM 4040 O GLY B 97 -2.106 -17.765 -9.700 0.00 0.00 O +ATOM 4041 H GLY B 97 -3.410 -20.207 -13.021 0.00 0.00 H +ATOM 4042 HA2 GLY B 97 -4.197 -18.641 -10.768 0.00 0.00 H +ATOM 4043 HA3 GLY B 97 -3.599 -20.156 -10.656 0.00 0.00 H +ATOM 4044 N SER B 98 -1.038 -19.255 -11.016 0.00 0.00 N +ATOM 4045 CA SER B 98 0.291 -18.812 -10.635 0.00 0.00 C +ATOM 4046 C SER B 98 0.518 -17.366 -11.070 0.00 0.00 C +ATOM 4047 O SER B 98 1.065 -16.564 -10.315 0.00 0.00 O +ATOM 4048 CB SER B 98 1.353 -19.714 -11.272 0.00 0.00 C +ATOM 4049 OG SER B 98 1.398 -20.979 -10.625 0.00 0.00 O +ATOM 4050 H SER B 98 -1.215 -20.031 -11.687 0.00 0.00 H +ATOM 4051 HA SER B 98 0.360 -18.844 -9.633 0.00 0.00 H +ATOM 4052 HB2 SER B 98 1.126 -19.849 -12.230 0.00 0.00 H +ATOM 4053 HB3 SER B 98 2.241 -19.275 -11.184 0.00 0.00 H +ATOM 4054 HG SER B 98 0.697 -21.575 -11.014 0.00 0.00 H +ATOM 4055 N ALA B 99 0.100 -17.038 -12.288 0.00 0.00 N +ATOM 4056 CA ALA B 99 0.267 -15.684 -12.809 0.00 0.00 C +ATOM 4057 C ALA B 99 -0.517 -14.708 -11.936 0.00 0.00 C +ATOM 4058 O ALA B 99 -0.087 -13.579 -11.696 0.00 0.00 O +ATOM 4059 CB ALA B 99 -0.223 -15.610 -14.257 0.00 0.00 C +ATOM 4060 H ALA B 99 -0.343 -17.807 -12.822 0.00 0.00 H +ATOM 4061 HA ALA B 99 1.236 -15.439 -12.772 0.00 0.00 H +ATOM 4062 HB1 ALA B 99 -1.209 -15.457 -14.264 0.00 0.00 H +ATOM 4063 HB2 ALA B 99 -0.013 -16.469 -14.721 0.00 0.00 H +ATOM 4064 HB3 ALA B 99 0.237 -14.856 -14.723 0.00 0.00 H +ATOM 4065 N PHE B 100 -1.677 -15.154 -11.469 0.00 0.00 N +ATOM 4066 CA PHE B 100 -2.519 -14.336 -10.610 0.00 0.00 C +ATOM 4067 C PHE B 100 -1.733 -13.993 -9.349 0.00 0.00 C +ATOM 4068 O PHE B 100 -1.632 -12.829 -8.955 0.00 0.00 O +ATOM 4069 CB PHE B 100 -3.778 -15.123 -10.231 0.00 0.00 C +ATOM 4070 CG PHE B 100 -4.692 -14.409 -9.265 0.00 0.00 C +ATOM 4071 CD1 PHE B 100 -5.747 -13.634 -9.731 0.00 0.00 C +ATOM 4072 CD2 PHE B 100 -4.519 -14.551 -7.890 0.00 0.00 C +ATOM 4073 CE1 PHE B 100 -6.622 -13.013 -8.842 0.00 0.00 C +ATOM 4074 CE2 PHE B 100 -5.390 -13.933 -6.988 0.00 0.00 C +ATOM 4075 CZ PHE B 100 -6.443 -13.163 -7.466 0.00 0.00 C +ATOM 4076 H PHE B 100 -1.925 -16.119 -11.765 0.00 0.00 H +ATOM 4077 HA PHE B 100 -2.683 -13.477 -11.089 0.00 0.00 H +ATOM 4078 HB2 PHE B 100 -4.289 -15.296 -11.061 0.00 0.00 H +ATOM 4079 HB3 PHE B 100 -3.490 -15.970 -9.807 0.00 0.00 H +ATOM 4080 HD1 PHE B 100 -5.885 -13.518 -10.710 0.00 0.00 H +ATOM 4081 HD2 PHE B 100 -3.762 -15.103 -7.541 0.00 0.00 H +ATOM 4082 HE1 PHE B 100 -7.380 -12.457 -9.198 0.00 0.00 H +ATOM 4083 HE2 PHE B 100 -5.246 -14.050 -5.996 0.00 0.00 H +ATOM 4084 HZ PHE B 100 -7.072 -12.717 -6.834 0.00 0.00 H +ATOM 4085 N GLU B 101 -1.165 -15.021 -8.731 0.00 0.00 N +ATOM 4086 CA GLU B 101 -0.409 -14.855 -7.499 0.00 0.00 C +ATOM 4087 C GLU B 101 0.809 -13.966 -7.689 0.00 0.00 C +ATOM 4088 O GLU B 101 1.174 -13.211 -6.793 0.00 0.00 O +ATOM 4089 CB GLU B 101 0.001 -16.221 -6.961 0.00 0.00 C +ATOM 4090 CG GLU B 101 -1.184 -17.143 -6.760 0.00 0.00 C +ATOM 4091 CD GLU B 101 -0.782 -18.514 -6.266 0.00 0.00 C +ATOM 4092 OE1 GLU B 101 0.138 -19.111 -6.858 0.00 0.00 O +ATOM 4093 OE2 GLU B 101 -1.390 -18.997 -5.291 0.00 0.00 O1- +ATOM 4094 H GLU B 101 -1.306 -15.941 -9.197 0.00 0.00 H +ATOM 4095 HA GLU B 101 -1.008 -14.457 -6.785 0.00 0.00 H +ATOM 4096 HB2 GLU B 101 0.595 -16.636 -7.618 0.00 0.00 H +ATOM 4097 HB3 GLU B 101 0.427 -16.086 -6.091 0.00 0.00 H +ATOM 4098 HG2 GLU B 101 -1.776 -16.744 -6.083 0.00 0.00 H +ATOM 4099 HG3 GLU B 101 -1.638 -17.260 -7.625 0.00 0.00 H +ATOM 4100 N ILE B 102 1.437 -14.050 -8.854 0.00 0.00 N +ATOM 4101 CA ILE B 102 2.595 -13.212 -9.127 0.00 0.00 C +ATOM 4102 C ILE B 102 2.137 -11.758 -9.132 0.00 0.00 C +ATOM 4103 O ILE B 102 2.781 -10.902 -8.536 0.00 0.00 O +ATOM 4104 CB ILE B 102 3.231 -13.567 -10.482 0.00 0.00 C +ATOM 4105 CG1 ILE B 102 3.802 -14.986 -10.412 0.00 0.00 C +ATOM 4106 CG2 ILE B 102 4.317 -12.555 -10.835 0.00 0.00 C +ATOM 4107 CD ILE B 102 4.453 -15.465 -11.696 0.00 0.00 C +ATOM 4108 H ILE B 102 1.048 -14.733 -9.520 0.00 0.00 H +ATOM 4109 HA ILE B 102 3.208 -13.314 -8.350 0.00 0.00 H +ATOM 4110 HB ILE B 102 2.519 -13.556 -11.168 0.00 0.00 H +ATOM 4111 HG12 ILE B 102 4.478 -15.018 -9.675 0.00 0.00 H +ATOM 4112 HG13 ILE B 102 3.055 -15.612 -10.180 0.00 0.00 H +ATOM 4113 HG21 ILE B 102 3.909 -11.645 -10.871 0.00 0.00 H +ATOM 4114 HG22 ILE B 102 4.703 -12.794 -11.723 0.00 0.00 H +ATOM 4115 HG23 ILE B 102 5.026 -12.586 -10.134 0.00 0.00 H +ATOM 4116 HD11 ILE B 102 3.777 -15.457 -12.431 0.00 0.00 H +ATOM 4117 HD12 ILE B 102 4.796 -16.393 -11.565 0.00 0.00 H +ATOM 4118 HD13 ILE B 102 5.209 -14.856 -11.929 0.00 0.00 H +ATOM 4119 N GLY B 103 1.019 -11.485 -9.804 0.00 0.00 N +ATOM 4120 CA GLY B 103 0.498 -10.126 -9.845 0.00 0.00 C +ATOM 4121 C GLY B 103 0.114 -9.620 -8.460 0.00 0.00 C +ATOM 4122 O GLY B 103 0.402 -8.479 -8.089 0.00 0.00 O +ATOM 4123 H GLY B 103 0.577 -12.289 -10.271 0.00 0.00 H +ATOM 4124 HA2 GLY B 103 1.195 -9.510 -10.242 0.00 0.00 H +ATOM 4125 HA3 GLY B 103 -0.314 -10.095 -10.447 0.00 0.00 H +ATOM 4126 N PHE B 104 -0.537 -10.488 -7.691 0.00 0.00 N +ATOM 4127 CA PHE B 104 -0.976 -10.168 -6.340 0.00 0.00 C +ATOM 4128 C PHE B 104 0.242 -9.828 -5.476 0.00 0.00 C +ATOM 4129 O PHE B 104 0.243 -8.833 -4.748 0.00 0.00 O +ATOM 4130 CB PHE B 104 -1.715 -11.372 -5.739 0.00 0.00 C +ATOM 4131 CG PHE B 104 -2.575 -11.038 -4.543 0.00 0.00 C +ATOM 4132 CD1 PHE B 104 -3.942 -10.842 -4.691 0.00 0.00 C +ATOM 4133 CD2 PHE B 104 -2.013 -10.916 -3.274 0.00 0.00 C +ATOM 4134 CE1 PHE B 104 -4.751 -10.527 -3.589 0.00 0.00 C +ATOM 4135 CE2 PHE B 104 -2.800 -10.601 -2.166 0.00 0.00 C +ATOM 4136 CZ PHE B 104 -4.179 -10.404 -2.322 0.00 0.00 C +ATOM 4137 H PHE B 104 -0.705 -11.418 -8.140 0.00 0.00 H +ATOM 4138 HA PHE B 104 -1.527 -9.335 -6.397 0.00 0.00 H +ATOM 4139 HB2 PHE B 104 -2.303 -11.747 -6.441 0.00 0.00 H +ATOM 4140 HB3 PHE B 104 -1.035 -12.030 -5.450 0.00 0.00 H +ATOM 4141 HD1 PHE B 104 -4.365 -10.925 -5.589 0.00 0.00 H +ATOM 4142 HD2 PHE B 104 -1.030 -11.057 -3.154 0.00 0.00 H +ATOM 4143 HE1 PHE B 104 -5.735 -10.391 -3.722 0.00 0.00 H +ATOM 4144 HE2 PHE B 104 -2.375 -10.514 -1.255 0.00 0.00 H +ATOM 4145 HZ PHE B 104 -4.745 -10.179 -1.538 0.00 0.00 H +ATOM 4146 N MET B 105 1.283 -10.652 -5.559 0.00 0.00 N +ATOM 4147 CA MET B 105 2.480 -10.419 -4.761 0.00 0.00 C +ATOM 4148 C MET B 105 3.220 -9.150 -5.143 0.00 0.00 C +ATOM 4149 O MET B 105 3.710 -8.430 -4.272 0.00 0.00 O +ATOM 4150 CB MET B 105 3.428 -11.626 -4.835 0.00 0.00 C +ATOM 4151 CG MET B 105 2.920 -12.829 -4.046 0.00 0.00 C +ATOM 4152 SD MET B 105 4.160 -14.113 -3.769 0.00 0.00 S +ATOM 4153 CE MET B 105 4.884 -13.572 -2.200 0.00 0.00 C +ATOM 4154 H MET B 105 1.171 -11.440 -6.214 0.00 0.00 H +ATOM 4155 HA MET B 105 2.196 -10.336 -3.788 0.00 0.00 H +ATOM 4156 HB2 MET B 105 3.535 -11.897 -5.794 0.00 0.00 H +ATOM 4157 HB3 MET B 105 4.322 -11.360 -4.468 0.00 0.00 H +ATOM 4158 HG2 MET B 105 2.542 -12.487 -3.148 0.00 0.00 H +ATOM 4159 HG3 MET B 105 2.100 -13.215 -4.540 0.00 0.00 H +ATOM 4160 HE1 MET B 105 5.036 -12.586 -2.234 0.00 0.00 H +ATOM 4161 HE2 MET B 105 4.255 -13.793 -1.457 0.00 0.00 H +ATOM 4162 HE3 MET B 105 5.752 -14.044 -2.062 0.00 0.00 H +ATOM 4163 N ARG B 106 3.298 -8.862 -6.439 0.00 0.00 N +ATOM 4164 CA ARG B 106 3.983 -7.656 -6.864 0.00 0.00 C +ATOM 4165 C ARG B 106 3.211 -6.419 -6.430 0.00 0.00 C +ATOM 4166 O ARG B 106 3.802 -5.382 -6.139 0.00 0.00 O +ATOM 4167 CB ARG B 106 4.198 -7.670 -8.378 0.00 0.00 C +ATOM 4168 CG ARG B 106 5.164 -8.765 -8.793 0.00 0.00 C +ATOM 4169 CD ARG B 106 6.486 -8.605 -8.027 0.00 0.00 C +ATOM 4170 NE ARG B 106 7.211 -7.428 -8.488 0.00 0.00 N +ATOM 4171 CZ ARG B 106 7.814 -6.552 -7.697 0.00 0.00 C +ATOM 4172 NH1 ARG B 106 7.781 -6.705 -6.373 0.00 0.00 N1+ +ATOM 4173 NH2 ARG B 106 8.468 -5.527 -8.235 0.00 0.00 N +ATOM 4174 H ARG B 106 2.854 -9.535 -7.072 0.00 0.00 H +ATOM 4175 HA ARG B 106 4.896 -7.630 -6.439 0.00 0.00 H +ATOM 4176 HB2 ARG B 106 3.331 -7.840 -8.814 0.00 0.00 H +ATOM 4177 HB3 ARG B 106 4.580 -6.802 -8.646 0.00 0.00 H +ATOM 4178 HG2 ARG B 106 4.788 -9.650 -8.567 0.00 0.00 H +ATOM 4179 HG3 ARG B 106 5.363 -8.691 -9.758 0.00 0.00 H +ATOM 4180 HD2 ARG B 106 6.268 -8.509 -7.066 0.00 0.00 H +ATOM 4181 HD3 ARG B 106 7.028 -9.418 -8.190 0.00 0.00 H +ATOM 4182 HE ARG B 106 7.257 -7.267 -9.486 0.00 0.00 H +ATOM 4183 HH11 ARG B 106 7.320 -7.489 -5.970 0.00 0.00 H +ATOM 4184 HH12 ARG B 106 8.228 -6.021 -5.785 0.00 0.00 H +ATOM 4185 HH21 ARG B 106 8.519 -5.432 -9.230 0.00 0.00 H +ATOM 4186 HH22 ARG B 106 8.911 -4.850 -7.647 0.00 0.00 H +ATOM 4187 N ALA B 107 1.893 -6.525 -6.373 0.00 0.00 N +ATOM 4188 CA ALA B 107 1.098 -5.381 -5.951 0.00 0.00 C +ATOM 4189 C ALA B 107 1.379 -5.114 -4.469 0.00 0.00 C +ATOM 4190 O ALA B 107 1.219 -3.995 -3.993 0.00 0.00 O +ATOM 4191 CB ALA B 107 -0.383 -5.649 -6.179 0.00 0.00 C +ATOM 4192 H ALA B 107 1.503 -7.435 -6.638 0.00 0.00 H +ATOM 4193 HA ALA B 107 1.374 -4.578 -6.475 0.00 0.00 H +ATOM 4194 HB1 ALA B 107 -0.558 -5.746 -7.158 0.00 0.00 H +ATOM 4195 HB2 ALA B 107 -0.920 -4.886 -5.820 0.00 0.00 H +ATOM 4196 HB3 ALA B 107 -0.646 -6.491 -5.709 0.00 0.00 H +ATOM 4197 N MET B 108 1.806 -6.147 -3.747 0.00 0.00 N +ATOM 4198 CA MET B 108 2.129 -6.006 -2.328 0.00 0.00 C +ATOM 4199 C MET B 108 3.593 -5.595 -2.186 0.00 0.00 C +ATOM 4200 O MET B 108 4.100 -5.463 -1.073 0.00 0.00 O +ATOM 4201 CB MET B 108 1.910 -7.327 -1.582 0.00 0.00 C +ATOM 4202 CG MET B 108 0.471 -7.798 -1.527 0.00 0.00 C +ATOM 4203 SD MET B 108 0.294 -9.302 -0.528 0.00 0.00 S +ATOM 4204 CE MET B 108 -0.038 -8.582 1.104 0.00 0.00 C +ATOM 4205 H MET B 108 1.888 -7.040 -4.266 0.00 0.00 H +ATOM 4206 HA MET B 108 1.564 -5.275 -1.949 0.00 0.00 H +ATOM 4207 HB2 MET B 108 2.467 -8.047 -2.027 0.00 0.00 H +ATOM 4208 HB3 MET B 108 2.251 -7.223 -0.634 0.00 0.00 H +ATOM 4209 HG2 MET B 108 -0.108 -7.048 -1.147 0.00 0.00 H +ATOM 4210 HG3 MET B 108 0.139 -7.961 -2.478 0.00 0.00 H +ATOM 4211 HE1 MET B 108 0.558 -7.793 1.238 0.00 0.00 H +ATOM 4212 HE2 MET B 108 -0.993 -8.298 1.145 0.00 0.00 H +ATOM 4213 HE3 MET B 108 0.144 -9.268 1.804 0.00 0.00 H +ATOM 4214 N HIE B 109 4.258 -5.412 -3.328 0.00 0.00 N +ATOM 4215 CA HIE B 109 5.667 -5.020 -3.382 0.00 0.00 C +ATOM 4216 C HIE B 109 6.620 -6.102 -2.922 0.00 0.00 C +ATOM 4217 O HIE B 109 7.775 -5.821 -2.586 0.00 0.00 O +ATOM 4218 CB HIE B 109 5.911 -3.764 -2.549 0.00 0.00 C +ATOM 4219 CG HIE B 109 5.136 -2.577 -3.022 0.00 0.00 C +ATOM 4220 CD2 HIE B 109 4.153 -1.860 -2.429 0.00 0.00 C +ATOM 4221 ND1 HIE B 109 5.342 -2.002 -4.257 0.00 0.00 N +ATOM 4222 CE1 HIE B 109 4.520 -0.979 -4.404 0.00 0.00 C +ATOM 4223 NE2 HIE B 109 3.788 -0.873 -3.310 0.00 0.00 N +ATOM 4224 H HIE B 109 3.682 -5.574 -4.188 0.00 0.00 H +ATOM 4225 HA HIE B 109 5.890 -4.785 -4.348 0.00 0.00 H +ATOM 4226 HB2 HIE B 109 5.656 -3.949 -1.594 0.00 0.00 H +ATOM 4227 HB3 HIE B 109 6.890 -3.536 -2.580 0.00 0.00 H +ATOM 4228 HD2 HIE B 109 3.767 -2.017 -1.525 0.00 0.00 H +ATOM 4229 HE1 HIE B 109 4.462 -0.387 -5.203 0.00 0.00 H +ATOM 4230 HE2 HIE B 109 3.079 -0.183 -3.150 0.00 0.00 H +ATOM 4231 N LYS B 110 6.150 -7.343 -2.906 0.00 0.00 N +ATOM 4232 CA LYS B 110 7.014 -8.439 -2.490 0.00 0.00 C +ATOM 4233 C LYS B 110 7.827 -8.967 -3.668 0.00 0.00 C +ATOM 4234 O LYS B 110 7.373 -8.954 -4.812 0.00 0.00 O +ATOM 4235 CB LYS B 110 6.184 -9.566 -1.875 0.00 0.00 C +ATOM 4236 CG LYS B 110 5.452 -9.140 -0.622 0.00 0.00 C +ATOM 4237 CD LYS B 110 4.780 -10.309 0.070 0.00 0.00 C +ATOM 4238 CE LYS B 110 4.036 -9.822 1.304 0.00 0.00 C +ATOM 4239 NZ LYS B 110 3.615 -10.928 2.193 0.00 0.00 N1+ +ATOM 4240 H LYS B 110 5.173 -7.455 -3.198 0.00 0.00 H +ATOM 4241 HA LYS B 110 7.650 -8.105 -1.784 0.00 0.00 H +ATOM 4242 HB2 LYS B 110 5.515 -9.862 -2.548 0.00 0.00 H +ATOM 4243 HB3 LYS B 110 6.799 -10.314 -1.646 0.00 0.00 H +ATOM 4244 HG2 LYS B 110 6.106 -8.720 0.014 0.00 0.00 H +ATOM 4245 HG3 LYS B 110 4.753 -8.461 -0.863 0.00 0.00 H +ATOM 4246 HD2 LYS B 110 4.129 -10.721 -0.549 0.00 0.00 H +ATOM 4247 HD3 LYS B 110 5.469 -10.959 0.353 0.00 0.00 H +ATOM 4248 HE2 LYS B 110 4.636 -9.194 1.816 0.00 0.00 H +ATOM 4249 HE3 LYS B 110 3.222 -9.305 1.007 0.00 0.00 H +ATOM 4250 HZ1 LYS B 110 3.577 -11.782 1.672 0.00 0.00 H +ATOM 4251 HZ2 LYS B 110 2.709 -10.729 2.570 0.00 0.00 H +ATOM 4252 HZ3 LYS B 110 4.272 -11.026 2.942 0.00 0.00 H +ATOM 4253 N PRO B 111 9.054 -9.422 -3.401 0.00 0.00 N +ATOM 4254 CA PRO B 111 9.893 -9.948 -4.479 0.00 0.00 C +ATOM 4255 C PRO B 111 9.307 -11.247 -5.031 0.00 0.00 C +ATOM 4256 O PRO B 111 8.692 -12.016 -4.291 0.00 0.00 O +ATOM 4257 CB PRO B 111 11.230 -10.180 -3.789 0.00 0.00 C +ATOM 4258 CG PRO B 111 10.814 -10.530 -2.375 0.00 0.00 C +ATOM 4259 CD PRO B 111 9.746 -9.499 -2.102 0.00 0.00 C +ATOM 4260 HA PRO B 111 10.004 -9.269 -5.211 0.00 0.00 H +ATOM 4261 HB2 PRO B 111 11.723 -10.937 -4.203 0.00 0.00 H +ATOM 4262 HB3 PRO B 111 11.787 -9.358 -3.794 0.00 0.00 H +ATOM 4263 HG2 PRO B 111 10.445 -11.446 -2.343 0.00 0.00 H +ATOM 4264 HG3 PRO B 111 11.579 -10.427 -1.758 0.00 0.00 H +ATOM 4265 HD2 PRO B 111 9.122 -9.802 -1.389 0.00 0.00 H +ATOM 4266 HD3 PRO B 111 10.143 -8.618 -1.862 0.00 0.00 H +ATOM 4267 N VAL B 112 9.486 -11.476 -6.329 0.00 0.00 N +ATOM 4268 CA VAL B 112 8.989 -12.701 -6.952 0.00 0.00 C +ATOM 4269 C VAL B 112 10.109 -13.373 -7.742 0.00 0.00 C +ATOM 4270 O VAL B 112 10.692 -12.773 -8.647 0.00 0.00 O +ATOM 4271 CB VAL B 112 7.799 -12.425 -7.905 0.00 0.00 C +ATOM 4272 CG1 VAL B 112 7.420 -13.706 -8.658 0.00 0.00 C +ATOM 4273 CG2 VAL B 112 6.592 -11.933 -7.106 0.00 0.00 C +ATOM 4274 H VAL B 112 9.991 -10.735 -6.842 0.00 0.00 H +ATOM 4275 HA VAL B 112 8.704 -13.329 -6.225 0.00 0.00 H +ATOM 4276 HB VAL B 112 8.103 -11.771 -8.585 0.00 0.00 H +ATOM 4277 HG11 VAL B 112 7.979 -14.462 -8.323 0.00 0.00 H +ATOM 4278 HG12 VAL B 112 6.455 -13.905 -8.501 0.00 0.00 H +ATOM 4279 HG13 VAL B 112 7.583 -13.574 -9.634 0.00 0.00 H +ATOM 4280 HG21 VAL B 112 5.800 -12.500 -7.328 0.00 0.00 H +ATOM 4281 HG22 VAL B 112 6.406 -10.982 -7.348 0.00 0.00 H +ATOM 4282 HG23 VAL B 112 6.796 -12.002 -6.131 0.00 0.00 H +ATOM 4283 N ILE B 113 10.412 -14.614 -7.374 0.00 0.00 N +ATOM 4284 CA ILE B 113 11.447 -15.402 -8.038 0.00 0.00 C +ATOM 4285 C ILE B 113 10.750 -16.302 -9.059 0.00 0.00 C +ATOM 4286 O ILE B 113 9.970 -17.181 -8.686 0.00 0.00 O +ATOM 4287 CB ILE B 113 12.200 -16.333 -7.044 0.00 0.00 C +ATOM 4288 CG1 ILE B 113 12.680 -15.549 -5.819 0.00 0.00 C +ATOM 4289 CG2 ILE B 113 13.364 -17.017 -7.752 0.00 0.00 C +ATOM 4290 CD ILE B 113 13.666 -14.472 -6.112 0.00 0.00 C +ATOM 4291 H ILE B 113 9.848 -14.976 -6.572 0.00 0.00 H +ATOM 4292 HA ILE B 113 11.999 -14.762 -8.556 0.00 0.00 H +ATOM 4293 HB ILE B 113 11.558 -17.027 -6.738 0.00 0.00 H +ATOM 4294 HG12 ILE B 113 11.872 -15.152 -5.371 0.00 0.00 H +ATOM 4295 HG13 ILE B 113 13.089 -16.207 -5.177 0.00 0.00 H +ATOM 4296 HG21 ILE B 113 13.013 -17.516 -8.542 0.00 0.00 H +ATOM 4297 HG22 ILE B 113 13.803 -17.648 -7.116 0.00 0.00 H +ATOM 4298 HG23 ILE B 113 14.015 -16.321 -8.048 0.00 0.00 H +ATOM 4299 HD11 ILE B 113 14.486 -14.864 -6.537 0.00 0.00 H +ATOM 4300 HD12 ILE B 113 13.930 -14.008 -5.263 0.00 0.00 H +ATOM 4301 HD13 ILE B 113 13.264 -13.800 -6.739 0.00 0.00 H +ATOM 4302 N LEU B 114 11.016 -16.075 -10.341 0.00 0.00 N +ATOM 4303 CA LEU B 114 10.417 -16.895 -11.384 0.00 0.00 C +ATOM 4304 C LEU B 114 11.358 -18.050 -11.700 0.00 0.00 C +ATOM 4305 O LEU B 114 12.552 -17.841 -11.904 0.00 0.00 O +ATOM 4306 CB LEU B 114 10.189 -16.079 -12.655 0.00 0.00 C +ATOM 4307 CG LEU B 114 9.311 -16.794 -13.690 0.00 0.00 C +ATOM 4308 CD1 LEU B 114 7.868 -16.821 -13.174 0.00 0.00 C +ATOM 4309 CD2 LEU B 114 9.385 -16.089 -15.034 0.00 0.00 C +ATOM 4310 H LEU B 114 11.664 -15.291 -10.524 0.00 0.00 H +ATOM 4311 HA LEU B 114 9.557 -17.271 -11.044 0.00 0.00 H +ATOM 4312 HB2 LEU B 114 9.730 -15.244 -12.406 0.00 0.00 H +ATOM 4313 HB3 LEU B 114 11.063 -15.911 -13.074 0.00 0.00 H +ATOM 4314 HG LEU B 114 9.635 -17.722 -13.806 0.00 0.00 H +ATOM 4315 HD11 LEU B 114 7.838 -17.311 -12.304 0.00 0.00 H +ATOM 4316 HD12 LEU B 114 7.288 -17.285 -13.842 0.00 0.00 H +ATOM 4317 HD13 LEU B 114 7.547 -15.884 -13.043 0.00 0.00 H +ATOM 4318 HD21 LEU B 114 9.066 -15.146 -14.937 0.00 0.00 H +ATOM 4319 HD22 LEU B 114 10.331 -16.086 -15.360 0.00 0.00 H +ATOM 4320 HD23 LEU B 114 8.808 -16.567 -15.697 0.00 0.00 H +ATOM 4321 N VAL B 115 10.822 -19.268 -11.715 0.00 0.00 N +ATOM 4322 CA VAL B 115 11.605 -20.460 -12.039 0.00 0.00 C +ATOM 4323 C VAL B 115 10.891 -21.082 -13.238 0.00 0.00 C +ATOM 4324 O VAL B 115 10.045 -21.961 -13.079 0.00 0.00 O +ATOM 4325 CB VAL B 115 11.629 -21.471 -10.860 0.00 0.00 C +ATOM 4326 CG1 VAL B 115 12.566 -22.637 -11.186 0.00 0.00 C +ATOM 4327 CG2 VAL B 115 12.076 -20.775 -9.578 0.00 0.00 C +ATOM 4328 H VAL B 115 9.808 -19.299 -11.479 0.00 0.00 H +ATOM 4329 HA VAL B 115 12.500 -20.175 -12.330 0.00 0.00 H +ATOM 4330 HB VAL B 115 10.717 -21.848 -10.771 0.00 0.00 H +ATOM 4331 HG11 VAL B 115 12.043 -23.488 -11.194 0.00 0.00 H +ATOM 4332 HG12 VAL B 115 12.978 -22.487 -12.083 0.00 0.00 H +ATOM 4333 HG13 VAL B 115 13.281 -22.689 -10.492 0.00 0.00 H +ATOM 4334 HG21 VAL B 115 12.604 -19.960 -9.814 0.00 0.00 H +ATOM 4335 HG22 VAL B 115 12.642 -21.402 -9.045 0.00 0.00 H +ATOM 4336 HG23 VAL B 115 11.270 -20.514 -9.048 0.00 0.00 H +ATOM 4337 N PRO B 116 11.207 -20.605 -14.457 0.00 0.00 N +ATOM 4338 CA PRO B 116 10.600 -21.094 -15.699 0.00 0.00 C +ATOM 4339 C PRO B 116 11.034 -22.490 -16.106 0.00 0.00 C +ATOM 4340 O PRO B 116 12.201 -22.854 -15.975 0.00 0.00 O +ATOM 4341 CB PRO B 116 11.013 -20.040 -16.723 0.00 0.00 C +ATOM 4342 CG PRO B 116 12.351 -19.642 -16.245 0.00 0.00 C +ATOM 4343 CD PRO B 116 12.156 -19.516 -14.745 0.00 0.00 C +ATOM 4344 HA PRO B 116 9.580 -21.039 -15.637 0.00 0.00 H +ATOM 4345 HB2 PRO B 116 11.054 -20.436 -17.637 0.00 0.00 H +ATOM 4346 HB3 PRO B 116 10.377 -19.273 -16.714 0.00 0.00 H +ATOM 4347 HG2 PRO B 116 13.033 -20.340 -16.449 0.00 0.00 H +ATOM 4348 HG3 PRO B 116 12.630 -18.768 -16.633 0.00 0.00 H +ATOM 4349 HD2 PRO B 116 13.012 -19.655 -14.258 0.00 0.00 H +ATOM 4350 HD3 PRO B 116 11.764 -18.632 -14.506 0.00 0.00 H +ATOM 4351 N PHE B 117 10.070 -23.255 -16.606 0.00 0.00 N +ATOM 4352 CA PHE B 117 10.295 -24.626 -17.049 0.00 0.00 C +ATOM 4353 C PHE B 117 9.655 -24.835 -18.412 0.00 0.00 C +ATOM 4354 O PHE B 117 8.539 -24.374 -18.662 0.00 0.00 O +ATOM 4355 CB PHE B 117 9.666 -25.615 -16.064 0.00 0.00 C +ATOM 4356 CG PHE B 117 10.394 -25.728 -14.761 0.00 0.00 C +ATOM 4357 CD1 PHE B 117 11.508 -26.555 -14.641 0.00 0.00 C +ATOM 4358 CD2 PHE B 117 9.955 -25.021 -13.642 0.00 0.00 C +ATOM 4359 CE1 PHE B 117 12.177 -26.681 -13.418 0.00 0.00 C +ATOM 4360 CE2 PHE B 117 10.615 -25.136 -12.415 0.00 0.00 C +ATOM 4361 CZ PHE B 117 11.727 -25.969 -12.301 0.00 0.00 C +ATOM 4362 H PHE B 117 9.133 -22.789 -16.655 0.00 0.00 H +ATOM 4363 HA PHE B 117 11.283 -24.736 -17.171 0.00 0.00 H +ATOM 4364 HB2 PHE B 117 8.743 -25.307 -15.877 0.00 0.00 H +ATOM 4365 HB3 PHE B 117 9.663 -26.507 -16.495 0.00 0.00 H +ATOM 4366 HD1 PHE B 117 11.838 -27.063 -15.428 0.00 0.00 H +ATOM 4367 HD2 PHE B 117 9.158 -24.423 -13.717 0.00 0.00 H +ATOM 4368 HE1 PHE B 117 12.976 -27.283 -13.350 0.00 0.00 H +ATOM 4369 HE2 PHE B 117 10.281 -24.615 -11.618 0.00 0.00 H +ATOM 4370 HZ PHE B 117 12.203 -26.060 -11.432 0.00 0.00 H +ATOM 4371 N THR B 118 10.367 -25.538 -19.284 0.00 0.00 N +ATOM 4372 CA THR B 118 9.873 -25.854 -20.611 0.00 0.00 C +ATOM 4373 C THR B 118 10.390 -27.228 -21.004 0.00 0.00 C +ATOM 4374 O THR B 118 11.523 -27.586 -20.680 0.00 0.00 O +ATOM 4375 CB THR B 118 10.346 -24.840 -21.672 0.00 0.00 C +ATOM 4376 CG2 THR B 118 11.864 -24.808 -21.752 0.00 0.00 C +ATOM 4377 OG1 THR B 118 9.813 -25.211 -22.949 0.00 0.00 O +ATOM 4378 H THR B 118 11.303 -25.840 -18.934 0.00 0.00 H +ATOM 4379 HA THR B 118 8.875 -25.888 -20.584 0.00 0.00 H +ATOM 4380 HB THR B 118 9.983 -23.919 -21.430 0.00 0.00 H +ATOM 4381 HG1 THR B 118 8.817 -25.334 -22.890 0.00 0.00 H +ATOM 4382 HG21 THR B 118 12.176 -25.360 -22.530 0.00 0.00 H +ATOM 4383 HG22 THR B 118 12.258 -25.179 -20.907 0.00 0.00 H +ATOM 4384 HG23 THR B 118 12.179 -23.863 -21.873 0.00 0.00 H +ATOM 4385 N GLU B 119 9.547 -27.995 -21.686 0.00 0.00 N +ATOM 4386 CA GLU B 119 9.916 -29.327 -22.145 0.00 0.00 C +ATOM 4387 C GLU B 119 10.328 -29.227 -23.612 0.00 0.00 C +ATOM 4388 O GLU B 119 10.685 -30.223 -24.237 0.00 0.00 O +ATOM 4389 CB GLU B 119 8.738 -30.291 -21.985 0.00 0.00 C +ATOM 4390 CG GLU B 119 8.180 -30.524 -20.590 0.00 0.00 C +ATOM 4391 CD GLU B 119 7.029 -31.472 -20.478 0.00 0.00 C +ATOM 4392 OE1 GLU B 119 6.531 -32.054 -21.433 0.00 0.00 O +ATOM 4393 OE2 GLU B 119 6.625 -31.595 -19.304 0.00 0.00 O1- +ATOM 4394 H GLU B 119 8.614 -27.567 -21.861 0.00 0.00 H +ATOM 4395 HA GLU B 119 10.679 -29.674 -21.608 0.00 0.00 H +ATOM 4396 HB2 GLU B 119 7.988 -29.942 -22.551 0.00 0.00 H +ATOM 4397 HB3 GLU B 119 9.030 -31.181 -22.341 0.00 0.00 H +ATOM 4398 HG2 GLU B 119 8.924 -30.877 -20.022 0.00 0.00 H +ATOM 4399 HG3 GLU B 119 7.882 -29.638 -20.230 0.00 0.00 H +ATOM 4400 N HIE B 120 10.263 -28.013 -24.154 0.00 0.00 N +ATOM 4401 CA HIE B 120 10.646 -27.763 -25.539 0.00 0.00 C +ATOM 4402 C HIE B 120 11.693 -26.663 -25.559 0.00 0.00 C +ATOM 4403 O HIE B 120 11.432 -25.553 -26.027 0.00 0.00 O +ATOM 4404 CB HIE B 120 9.439 -27.337 -26.371 0.00 0.00 C +ATOM 4405 CG HIE B 120 8.351 -28.360 -26.422 0.00 0.00 C +ATOM 4406 CD2 HIE B 120 7.923 -29.156 -27.429 0.00 0.00 C +ATOM 4407 ND1 HIE B 120 7.563 -28.662 -25.332 0.00 0.00 N +ATOM 4408 CE1 HIE B 120 6.695 -29.599 -25.666 0.00 0.00 C +ATOM 4409 NE2 HIE B 120 6.892 -29.916 -26.934 0.00 0.00 N +ATOM 4410 H HIE B 120 9.920 -27.269 -23.512 0.00 0.00 H +ATOM 4411 HA HIE B 120 11.053 -28.595 -25.911 0.00 0.00 H +ATOM 4412 HB2 HIE B 120 9.058 -26.488 -25.985 0.00 0.00 H +ATOM 4413 HB3 HIE B 120 9.741 -27.149 -27.313 0.00 0.00 H +ATOM 4414 HD2 HIE B 120 8.287 -29.187 -28.356 0.00 0.00 H +ATOM 4415 HE1 HIE B 120 6.009 -30.001 -25.066 0.00 0.00 H +ATOM 4416 HE2 HIE B 120 6.372 -30.599 -27.450 0.00 0.00 H +ATOM 4417 N PRO B 121 12.900 -26.963 -25.047 0.00 0.00 N +ATOM 4418 CA PRO B 121 14.030 -26.033 -24.976 0.00 0.00 C +ATOM 4419 C PRO B 121 14.432 -25.463 -26.325 0.00 0.00 C +ATOM 4420 O PRO B 121 15.080 -24.424 -26.391 0.00 0.00 O +ATOM 4421 CB PRO B 121 15.145 -26.886 -24.373 0.00 0.00 C +ATOM 4422 CG PRO B 121 14.407 -27.884 -23.549 0.00 0.00 C +ATOM 4423 CD PRO B 121 13.270 -28.264 -24.461 0.00 0.00 C +ATOM 4424 HA PRO B 121 13.830 -25.284 -24.315 0.00 0.00 H +ATOM 4425 HB2 PRO B 121 15.675 -27.334 -25.092 0.00 0.00 H +ATOM 4426 HB3 PRO B 121 15.751 -26.329 -23.808 0.00 0.00 H +ATOM 4427 HG2 PRO B 121 14.979 -28.669 -23.348 0.00 0.00 H +ATOM 4428 HG3 PRO B 121 14.069 -27.471 -22.713 0.00 0.00 H +ATOM 4429 HD2 PRO B 121 13.566 -28.896 -25.169 0.00 0.00 H +ATOM 4430 HD3 PRO B 121 12.506 -28.650 -23.952 0.00 0.00 H +ATOM 4431 N GLU B 122 14.054 -26.148 -27.398 0.00 0.00 N +ATOM 4432 CA GLU B 122 14.401 -25.702 -28.741 0.00 0.00 C +ATOM 4433 C GLU B 122 13.484 -24.586 -29.229 0.00 0.00 C +ATOM 4434 O GLU B 122 13.869 -23.779 -30.075 0.00 0.00 O +ATOM 4435 CB GLU B 122 14.347 -26.874 -29.730 0.00 0.00 C +ATOM 4436 CG GLU B 122 12.951 -27.220 -30.256 0.00 0.00 C +ATOM 4437 CD GLU B 122 12.104 -28.022 -29.279 0.00 0.00 C +ATOM 4438 OE1 GLU B 122 12.509 -28.188 -28.112 0.00 0.00 O +ATOM 4439 OE2 GLU B 122 11.021 -28.487 -29.690 0.00 0.00 O1- +ATOM 4440 H GLU B 122 13.505 -27.005 -27.201 0.00 0.00 H +ATOM 4441 HA GLU B 122 15.359 -25.377 -28.753 0.00 0.00 H +ATOM 4442 HB2 GLU B 122 14.904 -26.635 -30.509 0.00 0.00 H +ATOM 4443 HB3 GLU B 122 14.694 -27.674 -29.268 0.00 0.00 H +ATOM 4444 HG2 GLU B 122 12.476 -26.375 -30.438 0.00 0.00 H +ATOM 4445 HG3 GLU B 122 13.057 -27.763 -31.072 0.00 0.00 H +ATOM 4446 N LYS B 123 12.271 -24.535 -28.692 0.00 0.00 N +ATOM 4447 CA LYS B 123 11.326 -23.516 -29.106 0.00 0.00 C +ATOM 4448 C LYS B 123 11.732 -22.096 -28.732 0.00 0.00 C +ATOM 4449 O LYS B 123 12.559 -21.865 -27.849 0.00 0.00 O +ATOM 4450 CB LYS B 123 9.937 -23.821 -28.545 0.00 0.00 C +ATOM 4451 CG LYS B 123 9.273 -25.022 -29.195 0.00 0.00 C +ATOM 4452 CD LYS B 123 7.820 -25.141 -28.775 0.00 0.00 C +ATOM 4453 CE LYS B 123 7.133 -26.298 -29.485 0.00 0.00 C +ATOM 4454 NZ LYS B 123 5.669 -26.327 -29.208 0.00 0.00 N1+ +ATOM 4455 H LYS B 123 12.072 -25.257 -27.983 0.00 0.00 H +ATOM 4456 HA LYS B 123 11.218 -23.561 -30.122 0.00 0.00 H +ATOM 4457 HB2 LYS B 123 10.027 -24.001 -27.570 0.00 0.00 H +ATOM 4458 HB3 LYS B 123 9.359 -23.023 -28.693 0.00 0.00 H +ATOM 4459 HG2 LYS B 123 9.316 -24.921 -30.189 0.00 0.00 H +ATOM 4460 HG3 LYS B 123 9.759 -25.852 -28.923 0.00 0.00 H +ATOM 4461 HD2 LYS B 123 7.779 -25.302 -27.795 0.00 0.00 H +ATOM 4462 HD3 LYS B 123 7.345 -24.300 -29.009 0.00 0.00 H +ATOM 4463 HE2 LYS B 123 7.279 -26.206 -30.473 0.00 0.00 H +ATOM 4464 HE3 LYS B 123 7.543 -27.160 -29.175 0.00 0.00 H +ATOM 4465 HZ1 LYS B 123 5.361 -27.276 -29.157 0.00 0.00 H +ATOM 4466 HZ2 LYS B 123 5.184 -25.855 -29.944 0.00 0.00 H +ATOM 4467 HZ3 LYS B 123 5.488 -25.869 -28.339 0.00 0.00 H +ATOM 4468 N GLU B 124 11.126 -21.153 -29.436 0.00 0.00 N +ATOM 4469 CA GLU B 124 11.361 -19.736 -29.231 0.00 0.00 C +ATOM 4470 C GLU B 124 11.163 -19.356 -27.762 0.00 0.00 C +ATOM 4471 O GLU B 124 10.257 -19.855 -27.089 0.00 0.00 O +ATOM 4472 CB GLU B 124 10.398 -18.956 -30.119 0.00 0.00 C +ATOM 4473 CG GLU B 124 10.209 -17.510 -29.756 0.00 0.00 C +ATOM 4474 CD GLU B 124 9.102 -16.873 -30.573 0.00 0.00 C +ATOM 4475 OE1 GLU B 124 8.010 -17.476 -30.652 0.00 0.00 O +ATOM 4476 OE2 GLU B 124 9.317 -15.775 -31.131 0.00 0.00 O1- +ATOM 4477 H GLU B 124 10.458 -21.521 -30.159 0.00 0.00 H +ATOM 4478 HA GLU B 124 12.300 -19.499 -29.510 0.00 0.00 H +ATOM 4479 HB2 GLU B 124 10.752 -18.994 -31.046 0.00 0.00 H +ATOM 4480 HB3 GLU B 124 9.514 -19.402 -30.063 0.00 0.00 H +ATOM 4481 HG2 GLU B 124 9.948 -17.452 -28.814 0.00 0.00 H +ATOM 4482 HG3 GLU B 124 11.036 -17.023 -29.953 0.00 0.00 H +ATOM 4483 N LYS B 125 12.034 -18.491 -27.259 0.00 0.00 N +ATOM 4484 CA LYS B 125 11.930 -18.043 -25.877 0.00 0.00 C +ATOM 4485 C LYS B 125 11.091 -16.775 -25.855 0.00 0.00 C +ATOM 4486 O LYS B 125 11.515 -15.732 -26.349 0.00 0.00 O +ATOM 4487 CB LYS B 125 13.319 -17.765 -25.297 0.00 0.00 C +ATOM 4488 CG LYS B 125 14.202 -18.999 -25.192 0.00 0.00 C +ATOM 4489 CD LYS B 125 15.590 -18.659 -24.657 0.00 0.00 C +ATOM 4490 CE LYS B 125 15.533 -18.122 -23.234 0.00 0.00 C +ATOM 4491 NZ LYS B 125 16.889 -17.813 -22.702 0.00 0.00 N1+ +ATOM 4492 H LYS B 125 12.769 -18.174 -27.913 0.00 0.00 H +ATOM 4493 HA LYS B 125 11.469 -18.744 -25.340 0.00 0.00 H +ATOM 4494 HB2 LYS B 125 13.775 -17.102 -25.886 0.00 0.00 H +ATOM 4495 HB3 LYS B 125 13.203 -17.382 -24.383 0.00 0.00 H +ATOM 4496 HG2 LYS B 125 13.772 -19.658 -24.573 0.00 0.00 H +ATOM 4497 HG3 LYS B 125 14.299 -19.411 -26.099 0.00 0.00 H +ATOM 4498 HD2 LYS B 125 16.146 -19.485 -24.663 0.00 0.00 H +ATOM 4499 HD3 LYS B 125 15.998 -17.965 -25.242 0.00 0.00 H +ATOM 4500 HE2 LYS B 125 14.977 -17.286 -23.225 0.00 0.00 H +ATOM 4501 HE3 LYS B 125 15.097 -18.808 -22.645 0.00 0.00 H +ATOM 4502 HZ1 LYS B 125 17.108 -18.450 -21.964 0.00 0.00 H +ATOM 4503 HZ2 LYS B 125 16.902 -16.877 -22.352 0.00 0.00 H +ATOM 4504 HZ3 LYS B 125 17.562 -17.906 -23.435 0.00 0.00 H +ATOM 4505 N LYS B 126 9.893 -16.877 -25.297 0.00 0.00 N +ATOM 4506 CA LYS B 126 8.993 -15.733 -25.218 0.00 0.00 C +ATOM 4507 C LYS B 126 8.311 -15.657 -23.869 0.00 0.00 C +ATOM 4508 O LYS B 126 8.074 -16.670 -23.212 0.00 0.00 O +ATOM 4509 CB LYS B 126 7.930 -15.789 -26.316 0.00 0.00 C +ATOM 4510 CG LYS B 126 8.471 -15.490 -27.697 0.00 0.00 C +ATOM 4511 CD LYS B 126 7.368 -15.106 -28.679 0.00 0.00 C +ATOM 4512 CE LYS B 126 6.798 -13.732 -28.370 0.00 0.00 C +ATOM 4513 NZ LYS B 126 5.680 -13.399 -29.281 0.00 0.00 N1+ +ATOM 4514 H LYS B 126 9.657 -17.818 -24.931 0.00 0.00 H +ATOM 4515 HA LYS B 126 9.529 -14.888 -25.362 0.00 0.00 H +ATOM 4516 HB2 LYS B 126 7.537 -16.705 -26.321 0.00 0.00 H +ATOM 4517 HB3 LYS B 126 7.225 -15.118 -26.099 0.00 0.00 H +ATOM 4518 HG2 LYS B 126 9.125 -14.730 -27.639 0.00 0.00 H +ATOM 4519 HG3 LYS B 126 8.945 -16.301 -28.050 0.00 0.00 H +ATOM 4520 HD2 LYS B 126 7.749 -15.094 -29.598 0.00 0.00 H +ATOM 4521 HD3 LYS B 126 6.636 -15.776 -28.616 0.00 0.00 H +ATOM 4522 HE2 LYS B 126 6.470 -13.723 -27.423 0.00 0.00 H +ATOM 4523 HE3 LYS B 126 7.525 -13.049 -28.472 0.00 0.00 H +ATOM 4524 HZ1 LYS B 126 6.043 -13.142 -30.178 0.00 0.00 H +ATOM 4525 HZ2 LYS B 126 5.156 -12.634 -28.904 0.00 0.00 H +ATOM 4526 HZ3 LYS B 126 5.080 -14.194 -29.381 0.00 0.00 H +ATOM 4527 N MET B 127 7.972 -14.444 -23.463 0.00 0.00 N +ATOM 4528 CA MET B 127 7.335 -14.262 -22.176 0.00 0.00 C +ATOM 4529 C MET B 127 6.429 -13.051 -22.211 0.00 0.00 C +ATOM 4530 O MET B 127 6.751 -12.037 -22.827 0.00 0.00 O +ATOM 4531 CB MET B 127 8.395 -14.090 -21.090 0.00 0.00 C +ATOM 4532 CG MET B 127 7.848 -14.169 -19.666 0.00 0.00 C +ATOM 4533 SD MET B 127 9.167 -14.007 -18.455 0.00 0.00 S +ATOM 4534 CE MET B 127 9.993 -15.605 -18.646 0.00 0.00 C +ATOM 4535 H MET B 127 8.193 -13.679 -24.116 0.00 0.00 H +ATOM 4536 HA MET B 127 6.769 -15.071 -21.985 0.00 0.00 H +ATOM 4537 HB2 MET B 127 9.097 -14.807 -21.198 0.00 0.00 H +ATOM 4538 HB3 MET B 127 8.843 -13.193 -21.206 0.00 0.00 H +ATOM 4539 HG2 MET B 127 7.151 -13.436 -19.548 0.00 0.00 H +ATOM 4540 HG3 MET B 127 7.359 -15.055 -19.557 0.00 0.00 H +ATOM 4541 HE1 MET B 127 9.552 -16.115 -19.382 0.00 0.00 H +ATOM 4542 HE2 MET B 127 10.954 -15.452 -18.870 0.00 0.00 H +ATOM 4543 HE3 MET B 127 9.922 -16.114 -17.791 0.00 0.00 H +ATOM 4544 N ASN B 128 5.276 -13.177 -21.574 0.00 0.00 N +ATOM 4545 CA ASN B 128 4.341 -12.070 -21.519 0.00 0.00 C +ATOM 4546 C ASN B 128 5.068 -10.943 -20.792 0.00 0.00 C +ATOM 4547 O ASN B 128 5.765 -11.186 -19.808 0.00 0.00 O +ATOM 4548 CB ASN B 128 3.090 -12.468 -20.735 0.00 0.00 C +ATOM 4549 CG ASN B 128 1.964 -11.473 -20.905 0.00 0.00 C +ATOM 4550 ND2 ASN B 128 2.076 -10.332 -20.233 0.00 0.00 N +ATOM 4551 OD1 ASN B 128 1.008 -11.720 -21.650 0.00 0.00 O +ATOM 4552 H ASN B 128 5.109 -14.098 -21.137 0.00 0.00 H +ATOM 4553 HA ASN B 128 4.185 -11.762 -22.446 0.00 0.00 H +ATOM 4554 HB2 ASN B 128 2.784 -13.357 -21.063 0.00 0.00 H +ATOM 4555 HB3 ASN B 128 3.328 -12.520 -19.770 0.00 0.00 H +ATOM 4556 HD21 ASN B 128 2.879 -10.168 -19.658 0.00 0.00 H +ATOM 4557 HD22 ASN B 128 1.362 -9.635 -20.299 0.00 0.00 H +ATOM 4558 N LEU B 129 4.915 -9.722 -21.288 0.00 0.00 N +ATOM 4559 CA LEU B 129 5.559 -8.558 -20.687 0.00 0.00 C +ATOM 4560 C LEU B 129 5.300 -8.432 -19.186 0.00 0.00 C +ATOM 4561 O LEU B 129 6.216 -8.132 -18.415 0.00 0.00 O +ATOM 4562 CB LEU B 129 5.079 -7.283 -21.385 0.00 0.00 C +ATOM 4563 CG LEU B 129 5.524 -5.942 -20.786 0.00 0.00 C +ATOM 4564 CD1 LEU B 129 7.008 -5.738 -21.037 0.00 0.00 C +ATOM 4565 CD2 LEU B 129 4.716 -4.806 -21.412 0.00 0.00 C +ATOM 4566 H LEU B 129 4.306 -9.666 -22.130 0.00 0.00 H +ATOM 4567 HA LEU B 129 6.561 -8.637 -20.829 0.00 0.00 H +ATOM 4568 HB2 LEU B 129 5.410 -7.308 -22.329 0.00 0.00 H +ATOM 4569 HB3 LEU B 129 4.079 -7.290 -21.383 0.00 0.00 H +ATOM 4570 HG LEU B 129 5.349 -5.953 -19.806 0.00 0.00 H +ATOM 4571 HD11 LEU B 129 7.526 -6.480 -20.609 0.00 0.00 H +ATOM 4572 HD12 LEU B 129 7.298 -4.863 -20.646 0.00 0.00 H +ATOM 4573 HD13 LEU B 129 7.185 -5.735 -22.022 0.00 0.00 H +ATOM 4574 HD21 LEU B 129 4.868 -4.796 -22.399 0.00 0.00 H +ATOM 4575 HD22 LEU B 129 3.745 -4.947 -21.225 0.00 0.00 H +ATOM 4576 HD23 LEU B 129 5.009 -3.935 -21.019 0.00 0.00 H +ATOM 4577 N MET B 130 4.057 -8.659 -18.769 0.00 0.00 N +ATOM 4578 CA MET B 130 3.703 -8.530 -17.355 0.00 0.00 C +ATOM 4579 C MET B 130 4.511 -9.465 -16.478 0.00 0.00 C +ATOM 4580 O MET B 130 4.891 -9.109 -15.353 0.00 0.00 O +ATOM 4581 CB MET B 130 2.213 -8.796 -17.141 0.00 0.00 C +ATOM 4582 CG MET B 130 1.316 -7.987 -18.053 0.00 0.00 C +ATOM 4583 SD MET B 130 1.795 -6.256 -18.141 0.00 0.00 S +ATOM 4584 CE MET B 130 1.050 -5.607 -16.632 0.00 0.00 C +ATOM 4585 H MET B 130 3.386 -8.925 -19.506 0.00 0.00 H +ATOM 4586 HA MET B 130 3.902 -7.580 -17.071 0.00 0.00 H +ATOM 4587 HB2 MET B 130 2.031 -9.775 -17.297 0.00 0.00 H +ATOM 4588 HB3 MET B 130 1.978 -8.580 -16.185 0.00 0.00 H +ATOM 4589 HG2 MET B 130 1.328 -8.415 -18.987 0.00 0.00 H +ATOM 4590 HG3 MET B 130 0.347 -8.079 -17.726 0.00 0.00 H +ATOM 4591 HE1 MET B 130 0.288 -6.194 -16.362 0.00 0.00 H +ATOM 4592 HE2 MET B 130 1.736 -5.592 -15.906 0.00 0.00 H +ATOM 4593 HE3 MET B 130 0.718 -4.680 -16.801 0.00 0.00 H +ATOM 4594 N ILE B 131 4.780 -10.663 -16.980 0.00 0.00 N +ATOM 4595 CA ILE B 131 5.557 -11.610 -16.203 0.00 0.00 C +ATOM 4596 C ILE B 131 7.026 -11.196 -16.239 0.00 0.00 C +ATOM 4597 O ILE B 131 7.692 -11.146 -15.203 0.00 0.00 O +ATOM 4598 CB ILE B 131 5.420 -13.052 -16.756 0.00 0.00 C +ATOM 4599 CG1 ILE B 131 3.953 -13.491 -16.722 0.00 0.00 C +ATOM 4600 CG2 ILE B 131 6.279 -14.006 -15.939 0.00 0.00 C +ATOM 4601 CD ILE B 131 3.287 -13.334 -15.352 0.00 0.00 C +ATOM 4602 H ILE B 131 4.407 -10.847 -17.919 0.00 0.00 H +ATOM 4603 HA ILE B 131 5.260 -11.514 -15.255 0.00 0.00 H +ATOM 4604 HB ILE B 131 5.719 -13.043 -17.701 0.00 0.00 H +ATOM 4605 HG12 ILE B 131 3.442 -12.950 -17.387 0.00 0.00 H +ATOM 4606 HG13 ILE B 131 3.905 -14.453 -16.985 0.00 0.00 H +ATOM 4607 HG21 ILE B 131 7.228 -13.700 -15.976 0.00 0.00 H +ATOM 4608 HG22 ILE B 131 6.201 -14.923 -16.325 0.00 0.00 H +ATOM 4609 HG23 ILE B 131 5.956 -14.004 -14.994 0.00 0.00 H +ATOM 4610 HD11 ILE B 131 3.781 -13.889 -14.688 0.00 0.00 H +ATOM 4611 HD12 ILE B 131 2.341 -13.640 -15.417 0.00 0.00 H +ATOM 4612 HD13 ILE B 131 3.319 -12.375 -15.087 0.00 0.00 H +ATOM 4613 N ALA B 132 7.518 -10.885 -17.438 0.00 0.00 N +ATOM 4614 CA ALA B 132 8.913 -10.492 -17.632 0.00 0.00 C +ATOM 4615 C ALA B 132 9.304 -9.241 -16.869 0.00 0.00 C +ATOM 4616 O ALA B 132 10.462 -9.077 -16.500 0.00 0.00 O +ATOM 4617 CB ALA B 132 9.201 -10.288 -19.117 0.00 0.00 C +ATOM 4618 H ALA B 132 6.829 -10.946 -18.217 0.00 0.00 H +ATOM 4619 HA ALA B 132 9.508 -11.260 -17.324 0.00 0.00 H +ATOM 4620 HB1 ALA B 132 8.442 -10.652 -19.655 0.00 0.00 H +ATOM 4621 HB2 ALA B 132 10.043 -10.767 -19.361 0.00 0.00 H +ATOM 4622 HB3 ALA B 132 9.305 -9.312 -19.304 0.00 0.00 H +ATOM 4623 N GLN B 133 8.347 -8.350 -16.644 0.00 0.00 N +ATOM 4624 CA GLN B 133 8.642 -7.116 -15.928 0.00 0.00 C +ATOM 4625 C GLN B 133 8.252 -7.232 -14.454 0.00 0.00 C +ATOM 4626 O GLN B 133 8.925 -6.682 -13.585 0.00 0.00 O +ATOM 4627 CB GLN B 133 7.905 -5.945 -16.589 0.00 0.00 C +ATOM 4628 CG GLN B 133 8.748 -4.684 -16.778 0.00 0.00 C +ATOM 4629 CD GLN B 133 10.047 -4.953 -17.532 0.00 0.00 C +ATOM 4630 NE2 GLN B 133 11.054 -4.120 -17.285 0.00 0.00 N +ATOM 4631 OE1 GLN B 133 10.139 -5.887 -18.333 0.00 0.00 O +ATOM 4632 H GLN B 133 7.415 -8.598 -17.006 0.00 0.00 H +ATOM 4633 HA GLN B 133 9.635 -6.960 -15.969 0.00 0.00 H +ATOM 4634 HB2 GLN B 133 7.581 -6.238 -17.493 0.00 0.00 H +ATOM 4635 HB3 GLN B 133 7.111 -5.703 -16.023 0.00 0.00 H +ATOM 4636 HG2 GLN B 133 8.215 -4.018 -17.295 0.00 0.00 H +ATOM 4637 HG3 GLN B 133 8.974 -4.313 -15.879 0.00 0.00 H +ATOM 4638 HE21 GLN B 133 11.958 -4.244 -17.740 0.00 0.00 H +ATOM 4639 HE22 GLN B 133 10.900 -3.356 -16.630 0.00 0.00 H +ATOM 4640 N GLY B 134 7.168 -7.953 -14.176 0.00 0.00 N +ATOM 4641 CA GLY B 134 6.721 -8.115 -12.803 0.00 0.00 C +ATOM 4642 C GLY B 134 7.701 -8.895 -11.943 0.00 0.00 C +ATOM 4643 O GLY B 134 7.965 -8.536 -10.792 0.00 0.00 O +ATOM 4644 H GLY B 134 6.695 -8.369 -14.993 0.00 0.00 H +ATOM 4645 HA2 GLY B 134 6.571 -7.198 -12.388 0.00 0.00 H +ATOM 4646 HA3 GLY B 134 5.821 -8.590 -12.796 0.00 0.00 H +ATOM 4647 N VAL B 135 8.234 -9.976 -12.502 0.00 0.00 N +ATOM 4648 CA VAL B 135 9.195 -10.822 -11.802 0.00 0.00 C +ATOM 4649 C VAL B 135 10.417 -9.989 -11.431 0.00 0.00 C +ATOM 4650 O VAL B 135 10.849 -9.133 -12.202 0.00 0.00 O +ATOM 4651 CB VAL B 135 9.608 -12.019 -12.700 0.00 0.00 C +ATOM 4652 CG1 VAL B 135 10.863 -12.676 -12.171 0.00 0.00 C +ATOM 4653 CG2 VAL B 135 8.466 -13.032 -12.753 0.00 0.00 C +ATOM 4654 H VAL B 135 7.910 -10.166 -13.475 0.00 0.00 H +ATOM 4655 HA VAL B 135 8.772 -11.144 -10.956 0.00 0.00 H +ATOM 4656 HB VAL B 135 9.820 -11.653 -13.601 0.00 0.00 H +ATOM 4657 HG11 VAL B 135 10.784 -12.810 -11.182 0.00 0.00 H +ATOM 4658 HG12 VAL B 135 10.993 -13.565 -12.614 0.00 0.00 H +ATOM 4659 HG13 VAL B 135 11.656 -12.095 -12.362 0.00 0.00 H +ATOM 4660 HG21 VAL B 135 8.012 -12.967 -13.641 0.00 0.00 H +ATOM 4661 HG22 VAL B 135 7.814 -12.829 -12.024 0.00 0.00 H +ATOM 4662 HG23 VAL B 135 8.838 -13.951 -12.629 0.00 0.00 H +ATOM 4663 N THR B 136 10.972 -10.230 -10.248 0.00 0.00 N +ATOM 4664 CA THR B 136 12.127 -9.459 -9.812 0.00 0.00 C +ATOM 4665 C THR B 136 13.418 -10.261 -9.960 0.00 0.00 C +ATOM 4666 O THR B 136 14.503 -9.693 -10.096 0.00 0.00 O +ATOM 4667 CB THR B 136 11.936 -8.967 -8.348 0.00 0.00 C +ATOM 4668 CG2 THR B 136 10.667 -8.094 -8.251 0.00 0.00 C +ATOM 4669 OG1 THR B 136 11.797 -10.088 -7.462 0.00 0.00 O +ATOM 4670 H THR B 136 10.531 -10.976 -9.694 0.00 0.00 H +ATOM 4671 HA THR B 136 12.201 -8.635 -10.389 0.00 0.00 H +ATOM 4672 HB THR B 136 12.767 -8.442 -8.073 0.00 0.00 H +ATOM 4673 HG1 THR B 136 11.434 -10.882 -7.960 0.00 0.00 H +ATOM 4674 HG21 THR B 136 10.066 -8.464 -7.543 0.00 0.00 H +ATOM 4675 HG22 THR B 136 10.194 -8.101 -9.131 0.00 0.00 H +ATOM 4676 HG23 THR B 136 10.928 -7.158 -8.017 0.00 0.00 H +ATOM 4677 N THR B 137 13.290 -11.580 -9.955 0.00 0.00 N +ATOM 4678 CA THR B 137 14.441 -12.459 -10.104 0.00 0.00 C +ATOM 4679 C THR B 137 14.071 -13.717 -10.866 0.00 0.00 C +ATOM 4680 O THR B 137 13.110 -14.401 -10.520 0.00 0.00 O +ATOM 4681 CB THR B 137 14.986 -12.918 -8.759 0.00 0.00 C +ATOM 4682 CG2 THR B 137 16.168 -13.875 -8.969 0.00 0.00 C +ATOM 4683 OG1 THR B 137 15.398 -11.782 -7.996 0.00 0.00 O +ATOM 4684 H THR B 137 12.317 -11.925 -9.838 0.00 0.00 H +ATOM 4685 HA THR B 137 15.152 -11.969 -10.624 0.00 0.00 H +ATOM 4686 HB THR B 137 14.244 -13.394 -8.241 0.00 0.00 H +ATOM 4687 HG1 THR B 137 16.311 -11.935 -7.603 0.00 0.00 H +ATOM 4688 HG21 THR B 137 15.973 -14.481 -9.741 0.00 0.00 H +ATOM 4689 HG22 THR B 137 16.305 -14.422 -8.142 0.00 0.00 H +ATOM 4690 HG23 THR B 137 16.996 -13.346 -9.161 0.00 0.00 H +ATOM 4691 N ILE B 138 14.835 -14.023 -11.906 0.00 0.00 N +ATOM 4692 CA ILE B 138 14.577 -15.231 -12.663 0.00 0.00 C +ATOM 4693 C ILE B 138 15.698 -16.237 -12.428 0.00 0.00 C +ATOM 4694 O ILE B 138 16.879 -15.894 -12.441 0.00 0.00 O +ATOM 4695 CB ILE B 138 14.450 -14.956 -14.192 0.00 0.00 C +ATOM 4696 CG1 ILE B 138 14.322 -16.288 -14.953 0.00 0.00 C +ATOM 4697 CG2 ILE B 138 15.656 -14.183 -14.694 0.00 0.00 C +ATOM 4698 CD ILE B 138 13.877 -16.147 -16.405 0.00 0.00 C +ATOM 4699 H ILE B 138 15.590 -13.356 -12.114 0.00 0.00 H +ATOM 4700 HA ILE B 138 13.746 -15.638 -12.280 0.00 0.00 H +ATOM 4701 HB ILE B 138 13.620 -14.438 -14.336 0.00 0.00 H +ATOM 4702 HG12 ILE B 138 15.209 -16.749 -14.932 0.00 0.00 H +ATOM 4703 HG13 ILE B 138 13.656 -16.859 -14.471 0.00 0.00 H +ATOM 4704 HG21 ILE B 138 15.724 -13.323 -14.191 0.00 0.00 H +ATOM 4705 HG22 ILE B 138 15.542 -13.998 -15.669 0.00 0.00 H +ATOM 4706 HG23 ILE B 138 16.478 -14.730 -14.546 0.00 0.00 H +ATOM 4707 HD11 ILE B 138 12.983 -15.707 -16.430 0.00 0.00 H +ATOM 4708 HD12 ILE B 138 13.821 -17.053 -16.817 0.00 0.00 H +ATOM 4709 HD13 ILE B 138 14.542 -15.591 -16.896 0.00 0.00 H +ATOM 4710 N ILE B 139 15.306 -17.479 -12.187 0.00 0.00 N +ATOM 4711 CA ILE B 139 16.247 -18.572 -11.993 0.00 0.00 C +ATOM 4712 C ILE B 139 15.701 -19.675 -12.890 0.00 0.00 C +ATOM 4713 O ILE B 139 14.697 -20.315 -12.563 0.00 0.00 O +ATOM 4714 CB ILE B 139 16.268 -19.062 -10.543 0.00 0.00 C +ATOM 4715 CG1 ILE B 139 16.738 -17.937 -9.617 0.00 0.00 C +ATOM 4716 CG2 ILE B 139 17.193 -20.260 -10.423 0.00 0.00 C +ATOM 4717 CD ILE B 139 16.741 -18.312 -8.133 0.00 0.00 C +ATOM 4718 H ILE B 139 14.269 -17.606 -12.148 0.00 0.00 H +ATOM 4719 HA ILE B 139 17.096 -18.284 -12.390 0.00 0.00 H +ATOM 4720 HB ILE B 139 15.340 -19.304 -10.283 0.00 0.00 H +ATOM 4721 HG12 ILE B 139 17.663 -17.673 -9.879 0.00 0.00 H +ATOM 4722 HG13 ILE B 139 16.133 -17.152 -9.740 0.00 0.00 H +ATOM 4723 HG21 ILE B 139 16.871 -20.982 -11.033 0.00 0.00 H +ATOM 4724 HG22 ILE B 139 17.185 -20.584 -9.478 0.00 0.00 H +ATOM 4725 HG23 ILE B 139 18.118 -19.984 -10.680 0.00 0.00 H +ATOM 4726 HD11 ILE B 139 15.815 -18.557 -7.860 0.00 0.00 H +ATOM 4727 HD12 ILE B 139 17.058 -17.530 -7.603 0.00 0.00 H +ATOM 4728 HD13 ILE B 139 17.353 -19.086 -7.997 0.00 0.00 H +ATOM 4729 N ASP B 140 16.358 -19.881 -14.028 0.00 0.00 N +ATOM 4730 CA ASP B 140 15.922 -20.882 -14.995 0.00 0.00 C +ATOM 4731 C ASP B 140 15.709 -22.245 -14.355 0.00 0.00 C +ATOM 4732 O ASP B 140 16.637 -22.841 -13.812 0.00 0.00 O +ATOM 4733 CB ASP B 140 16.942 -20.994 -16.134 0.00 0.00 C +ATOM 4734 CG ASP B 140 16.402 -21.762 -17.321 0.00 0.00 C +ATOM 4735 OD1 ASP B 140 16.914 -22.859 -17.611 0.00 0.00 O +ATOM 4736 OD2 ASP B 140 15.455 -21.267 -17.962 0.00 0.00 O1- +ATOM 4737 H ASP B 140 17.193 -19.278 -14.165 0.00 0.00 H +ATOM 4738 HA ASP B 140 15.026 -20.579 -15.354 0.00 0.00 H +ATOM 4739 HB2 ASP B 140 17.176 -20.074 -16.425 0.00 0.00 H +ATOM 4740 HB3 ASP B 140 17.742 -21.464 -15.783 0.00 0.00 H +ATOM 4741 N GLY B 141 14.478 -22.731 -14.414 0.00 0.00 N +ATOM 4742 CA GLY B 141 14.184 -24.025 -13.831 0.00 0.00 C +ATOM 4743 C GLY B 141 14.925 -25.145 -14.535 0.00 0.00 C +ATOM 4744 O GLY B 141 15.342 -26.115 -13.907 0.00 0.00 O +ATOM 4745 H GLY B 141 13.786 -22.136 -14.887 0.00 0.00 H +ATOM 4746 HA2 GLY B 141 14.440 -24.020 -12.851 0.00 0.00 H +ATOM 4747 HA3 GLY B 141 13.188 -24.200 -13.882 0.00 0.00 H +ATOM 4748 N ASN B 142 15.102 -24.995 -15.842 0.00 0.00 N +ATOM 4749 CA ASN B 142 15.778 -25.995 -16.658 0.00 0.00 C +ATOM 4750 C ASN B 142 17.287 -26.074 -16.484 0.00 0.00 C +ATOM 4751 O ASN B 142 17.873 -27.144 -16.614 0.00 0.00 O +ATOM 4752 CB ASN B 142 15.474 -25.745 -18.138 0.00 0.00 C +ATOM 4753 CG ASN B 142 14.083 -26.181 -18.529 0.00 0.00 C +ATOM 4754 ND2 ASN B 142 13.230 -25.222 -18.862 0.00 0.00 N +ATOM 4755 OD1 ASN B 142 13.777 -27.370 -18.528 0.00 0.00 O +ATOM 4756 H ASN B 142 14.718 -24.106 -16.232 0.00 0.00 H +ATOM 4757 HA ASN B 142 15.400 -26.907 -16.384 0.00 0.00 H +ATOM 4758 HB2 ASN B 142 15.567 -24.768 -18.315 0.00 0.00 H +ATOM 4759 HB3 ASN B 142 16.136 -26.254 -18.683 0.00 0.00 H +ATOM 4760 HD21 ASN B 142 13.525 -24.263 -18.851 0.00 0.00 H +ATOM 4761 HD22 ASN B 142 12.291 -25.446 -19.125 0.00 0.00 H +ATOM 4762 N THR B 143 17.916 -24.948 -16.180 0.00 0.00 N +ATOM 4763 CA THR B 143 19.366 -24.912 -16.062 0.00 0.00 C +ATOM 4764 C THR B 143 19.939 -24.548 -14.698 0.00 0.00 C +ATOM 4765 O THR B 143 21.049 -24.959 -14.362 0.00 0.00 O +ATOM 4766 CB THR B 143 19.943 -23.928 -17.111 0.00 0.00 C +ATOM 4767 CG2 THR B 143 21.440 -23.736 -16.918 0.00 0.00 C +ATOM 4768 OG1 THR B 143 19.693 -24.439 -18.427 0.00 0.00 O +ATOM 4769 H THR B 143 17.306 -24.125 -16.039 0.00 0.00 H +ATOM 4770 HA THR B 143 19.730 -25.844 -16.318 0.00 0.00 H +ATOM 4771 HB THR B 143 19.463 -23.035 -17.017 0.00 0.00 H +ATOM 4772 HG1 THR B 143 18.810 -24.920 -18.453 0.00 0.00 H +ATOM 4773 HG21 THR B 143 21.620 -23.363 -16.004 0.00 0.00 H +ATOM 4774 HG22 THR B 143 21.793 -23.100 -17.608 0.00 0.00 H +ATOM 4775 HG23 THR B 143 21.911 -24.617 -17.012 0.00 0.00 H +ATOM 4776 N GLU B 144 19.185 -23.796 -13.906 0.00 0.00 N +ATOM 4777 CA GLU B 144 19.681 -23.352 -12.610 0.00 0.00 C +ATOM 4778 C GLU B 144 18.762 -23.702 -11.461 0.00 0.00 C +ATOM 4779 O GLU B 144 18.773 -23.025 -10.434 0.00 0.00 O +ATOM 4780 CB GLU B 144 19.864 -21.838 -12.631 0.00 0.00 C +ATOM 4781 CG GLU B 144 20.393 -21.307 -13.939 0.00 0.00 C +ATOM 4782 CD GLU B 144 20.253 -19.802 -14.048 0.00 0.00 C +ATOM 4783 OE1 GLU B 144 19.107 -19.303 -13.990 0.00 0.00 O +ATOM 4784 OE2 GLU B 144 21.289 -19.121 -14.190 0.00 0.00 O1- +ATOM 4785 H GLU B 144 18.250 -23.562 -14.276 0.00 0.00 H +ATOM 4786 HA GLU B 144 20.601 -23.760 -12.445 0.00 0.00 H +ATOM 4787 HB2 GLU B 144 18.982 -21.429 -12.472 0.00 0.00 H +ATOM 4788 HB3 GLU B 144 20.510 -21.605 -11.926 0.00 0.00 H +ATOM 4789 HG2 GLU B 144 21.350 -21.519 -13.999 0.00 0.00 H +ATOM 4790 HG3 GLU B 144 19.875 -21.705 -14.673 0.00 0.00 H +ATOM 4791 N PHE B 145 17.966 -24.748 -11.627 0.00 0.00 N +ATOM 4792 CA PHE B 145 17.037 -25.151 -10.585 0.00 0.00 C +ATOM 4793 C PHE B 145 17.744 -25.237 -9.238 0.00 0.00 C +ATOM 4794 O PHE B 145 17.218 -24.777 -8.221 0.00 0.00 O +ATOM 4795 CB PHE B 145 16.413 -26.504 -10.931 0.00 0.00 C +ATOM 4796 CG PHE B 145 15.140 -26.793 -10.188 0.00 0.00 C +ATOM 4797 CD1 PHE B 145 14.579 -25.845 -9.334 0.00 0.00 C +ATOM 4798 CD2 PHE B 145 14.480 -28.005 -10.363 0.00 0.00 C +ATOM 4799 CE1 PHE B 145 13.383 -26.099 -8.669 0.00 0.00 C +ATOM 4800 CE2 PHE B 145 13.282 -28.270 -9.703 0.00 0.00 C +ATOM 4801 CZ PHE B 145 12.730 -27.316 -8.854 0.00 0.00 C +ATOM 4802 H PHE B 145 18.062 -25.236 -12.534 0.00 0.00 H +ATOM 4803 HA PHE B 145 16.348 -24.423 -10.504 0.00 0.00 H +ATOM 4804 HB2 PHE B 145 16.210 -26.505 -11.899 0.00 0.00 H +ATOM 4805 HB3 PHE B 145 17.069 -27.207 -10.700 0.00 0.00 H +ATOM 4806 HD1 PHE B 145 15.037 -24.971 -9.196 0.00 0.00 H +ATOM 4807 HD2 PHE B 145 14.870 -28.697 -10.972 0.00 0.00 H +ATOM 4808 HE1 PHE B 145 12.996 -25.402 -8.056 0.00 0.00 H +ATOM 4809 HE2 PHE B 145 12.819 -29.158 -9.844 0.00 0.00 H +ATOM 4810 HZ PHE B 145 11.873 -27.497 -8.380 0.00 0.00 H +ATOM 4811 N GLU B 146 18.946 -25.807 -9.250 0.00 0.00 N +ATOM 4812 CA GLU B 146 19.752 -25.992 -8.048 0.00 0.00 C +ATOM 4813 C GLU B 146 19.976 -24.734 -7.217 0.00 0.00 C +ATOM 4814 O GLU B 146 20.108 -24.809 -5.994 0.00 0.00 O +ATOM 4815 CB GLU B 146 21.093 -26.595 -8.425 0.00 0.00 C +ATOM 4816 CG GLU B 146 21.127 -27.960 -9.098 0.00 0.00 C +ATOM 4817 CD GLU B 146 22.468 -28.511 -9.450 0.00 0.00 C +ATOM 4818 OE1 GLU B 146 23.521 -27.925 -9.225 0.00 0.00 O +ATOM 4819 OE2 GLU B 146 22.399 -29.623 -10.007 0.00 0.00 O1- +ATOM 4820 H GLU B 146 19.265 -26.113 -10.200 0.00 0.00 H +ATOM 4821 HA GLU B 146 19.316 -26.709 -7.458 0.00 0.00 H +ATOM 4822 HB2 GLU B 146 21.552 -25.950 -9.047 0.00 0.00 H +ATOM 4823 HB3 GLU B 146 21.641 -26.669 -7.584 0.00 0.00 H +ATOM 4824 HG2 GLU B 146 20.679 -28.611 -8.479 0.00 0.00 H +ATOM 4825 HG3 GLU B 146 20.590 -27.894 -9.943 0.00 0.00 H +ATOM 4826 N LYS B 147 20.036 -23.583 -7.877 0.00 0.00 N +ATOM 4827 CA LYS B 147 20.261 -22.322 -7.177 0.00 0.00 C +ATOM 4828 C LYS B 147 19.284 -22.045 -6.034 0.00 0.00 C +ATOM 4829 O LYS B 147 19.626 -21.353 -5.081 0.00 0.00 O +ATOM 4830 CB LYS B 147 20.244 -21.164 -8.177 0.00 0.00 C +ATOM 4831 CG LYS B 147 21.436 -21.174 -9.118 0.00 0.00 C +ATOM 4832 CD LYS B 147 21.416 -19.993 -10.068 0.00 0.00 C +ATOM 4833 CE LYS B 147 22.647 -19.995 -10.965 0.00 0.00 C +ATOM 4834 NZ LYS B 147 22.634 -18.865 -11.935 0.00 0.00 N1+ +ATOM 4835 H LYS B 147 19.913 -23.656 -8.902 0.00 0.00 H +ATOM 4836 HA LYS B 147 21.209 -22.327 -6.794 0.00 0.00 H +ATOM 4837 HB2 LYS B 147 19.414 -21.233 -8.719 0.00 0.00 H +ATOM 4838 HB3 LYS B 147 20.253 -20.311 -7.665 0.00 0.00 H +ATOM 4839 HG2 LYS B 147 22.279 -21.141 -8.576 0.00 0.00 H +ATOM 4840 HG3 LYS B 147 21.423 -22.022 -9.653 0.00 0.00 H +ATOM 4841 HD2 LYS B 147 20.608 -20.052 -10.642 0.00 0.00 H +ATOM 4842 HD3 LYS B 147 21.412 -19.152 -9.541 0.00 0.00 H +ATOM 4843 HE2 LYS B 147 23.467 -19.926 -10.390 0.00 0.00 H +ATOM 4844 HE3 LYS B 147 22.679 -20.862 -11.470 0.00 0.00 H +ATOM 4845 HZ1 LYS B 147 22.809 -18.009 -11.449 0.00 0.00 H +ATOM 4846 HZ2 LYS B 147 21.740 -18.821 -12.380 0.00 0.00 H +ATOM 4847 HZ3 LYS B 147 23.344 -19.011 -12.623 0.00 0.00 H +ATOM 4848 N LEU B 148 18.071 -22.579 -6.117 0.00 0.00 N +ATOM 4849 CA LEU B 148 17.102 -22.359 -5.051 0.00 0.00 C +ATOM 4850 C LEU B 148 17.682 -22.751 -3.694 0.00 0.00 C +ATOM 4851 O LEU B 148 17.211 -22.301 -2.648 0.00 0.00 O +ATOM 4852 CB LEU B 148 15.825 -23.167 -5.305 0.00 0.00 C +ATOM 4853 CG LEU B 148 14.860 -22.617 -6.356 0.00 0.00 C +ATOM 4854 CD1 LEU B 148 13.565 -23.416 -6.328 0.00 0.00 C +ATOM 4855 CD2 LEU B 148 14.570 -21.152 -6.063 0.00 0.00 C +ATOM 4856 H LEU B 148 17.886 -23.135 -6.961 0.00 0.00 H +ATOM 4857 HA LEU B 148 16.869 -21.380 -5.024 0.00 0.00 H +ATOM 4858 HB2 LEU B 148 16.098 -24.081 -5.601 0.00 0.00 H +ATOM 4859 HB3 LEU B 148 15.326 -23.226 -4.443 0.00 0.00 H +ATOM 4860 HG LEU B 148 15.279 -22.696 -7.255 0.00 0.00 H +ATOM 4861 HD11 LEU B 148 13.760 -24.377 -6.527 0.00 0.00 H +ATOM 4862 HD12 LEU B 148 12.934 -23.055 -7.016 0.00 0.00 H +ATOM 4863 HD13 LEU B 148 13.146 -23.343 -5.422 0.00 0.00 H +ATOM 4864 HD21 LEU B 148 14.157 -21.067 -5.156 0.00 0.00 H +ATOM 4865 HD22 LEU B 148 15.423 -20.630 -6.089 0.00 0.00 H +ATOM 4866 HD23 LEU B 148 13.939 -20.792 -6.750 0.00 0.00 H +ATOM 4867 N ALA B 149 18.715 -23.588 -3.720 0.00 0.00 N +ATOM 4868 CA ALA B 149 19.345 -24.059 -2.495 0.00 0.00 C +ATOM 4869 C ALA B 149 20.342 -23.074 -1.904 0.00 0.00 C +ATOM 4870 O ALA B 149 20.562 -23.070 -0.693 0.00 0.00 O +ATOM 4871 CB ALA B 149 20.026 -25.394 -2.753 0.00 0.00 C +ATOM 4872 H ALA B 149 19.025 -23.869 -4.670 0.00 0.00 H +ATOM 4873 HA ALA B 149 18.618 -24.234 -1.803 0.00 0.00 H +ATOM 4874 HB1 ALA B 149 19.523 -26.122 -2.287 0.00 0.00 H +ATOM 4875 HB2 ALA B 149 20.963 -25.364 -2.407 0.00 0.00 H +ATOM 4876 HB3 ALA B 149 20.041 -25.578 -3.736 0.00 0.00 H +ATOM 4877 N ASP B 150 20.934 -22.239 -2.757 0.00 0.00 N +ATOM 4878 CA ASP B 150 21.934 -21.263 -2.321 0.00 0.00 C +ATOM 4879 C ASP B 150 21.404 -19.834 -2.240 0.00 0.00 C +ATOM 4880 O ASP B 150 21.906 -19.019 -1.472 0.00 0.00 O +ATOM 4881 CB ASP B 150 23.134 -21.283 -3.274 0.00 0.00 C +ATOM 4882 CG ASP B 150 23.637 -22.684 -3.551 0.00 0.00 C +ATOM 4883 OD1 ASP B 150 23.869 -23.436 -2.579 0.00 0.00 O +ATOM 4884 OD2 ASP B 150 23.806 -23.032 -4.741 0.00 0.00 O1- +ATOM 4885 H ASP B 150 20.628 -22.339 -3.746 0.00 0.00 H +ATOM 4886 HA ASP B 150 22.217 -21.528 -1.381 0.00 0.00 H +ATOM 4887 HB2 ASP B 150 22.850 -20.868 -4.131 0.00 0.00 H +ATOM 4888 HB3 ASP B 150 23.864 -20.755 -2.857 0.00 0.00 H +ATOM 4889 N TYR B 151 20.399 -19.534 -3.051 0.00 0.00 N +ATOM 4890 CA TYR B 151 19.804 -18.202 -3.089 0.00 0.00 C +ATOM 4891 C TYR B 151 19.534 -17.639 -1.690 0.00 0.00 C +ATOM 4892 O TYR B 151 18.878 -18.276 -0.871 0.00 0.00 O +ATOM 4893 CB TYR B 151 18.497 -18.250 -3.882 0.00 0.00 C +ATOM 4894 CG TYR B 151 17.943 -16.889 -4.233 0.00 0.00 C +ATOM 4895 CD1 TYR B 151 18.570 -16.081 -5.186 0.00 0.00 C +ATOM 4896 CD2 TYR B 151 16.788 -16.407 -3.613 0.00 0.00 C +ATOM 4897 CE1 TYR B 151 18.058 -14.824 -5.514 0.00 0.00 C +ATOM 4898 CE2 TYR B 151 16.270 -15.156 -3.934 0.00 0.00 C +ATOM 4899 CZ TYR B 151 16.906 -14.370 -4.882 0.00 0.00 C +ATOM 4900 OH TYR B 151 16.378 -13.138 -5.197 0.00 0.00 O +ATOM 4901 H TYR B 151 20.074 -20.321 -3.652 0.00 0.00 H +ATOM 4902 HA TYR B 151 20.451 -17.578 -3.555 0.00 0.00 H +ATOM 4903 HB2 TYR B 151 18.664 -18.748 -4.730 0.00 0.00 H +ATOM 4904 HB3 TYR B 151 17.817 -18.731 -3.334 0.00 0.00 H +ATOM 4905 HD1 TYR B 151 19.398 -16.405 -5.641 0.00 0.00 H +ATOM 4906 HD2 TYR B 151 16.327 -16.969 -2.931 0.00 0.00 H +ATOM 4907 HE1 TYR B 151 18.515 -14.259 -6.197 0.00 0.00 H +ATOM 4908 HE2 TYR B 151 15.442 -14.826 -3.481 0.00 0.00 H +ATOM 4909 HH TYR B 151 17.045 -12.623 -5.731 0.00 0.00 H +ATOM 4910 N ASN B 152 20.042 -16.442 -1.418 0.00 0.00 N +ATOM 4911 CA ASN B 152 19.824 -15.818 -0.114 0.00 0.00 C +ATOM 4912 C ASN B 152 18.414 -15.236 -0.046 0.00 0.00 C +ATOM 4913 O ASN B 152 18.153 -14.155 -0.572 0.00 0.00 O +ATOM 4914 CB ASN B 152 20.844 -14.702 0.135 0.00 0.00 C +ATOM 4915 CG ASN B 152 20.681 -14.059 1.506 0.00 0.00 C +ATOM 4916 ND2 ASN B 152 21.588 -13.150 1.847 0.00 0.00 N +ATOM 4917 OD1 ASN B 152 19.747 -14.373 2.244 0.00 0.00 O +ATOM 4918 H ASN B 152 20.584 -16.007 -2.179 0.00 0.00 H +ATOM 4919 HA ASN B 152 19.875 -16.544 0.575 0.00 0.00 H +ATOM 4920 HB2 ASN B 152 21.757 -15.091 0.075 0.00 0.00 H +ATOM 4921 HB3 ASN B 152 20.719 -14.001 -0.560 0.00 0.00 H +ATOM 4922 HD21 ASN B 152 22.325 -12.917 1.210 0.00 0.00 H +ATOM 4923 HD22 ASN B 152 21.537 -12.699 2.734 0.00 0.00 H +ATOM 4924 N PHE B 153 17.507 -15.956 0.603 0.00 0.00 N +ATOM 4925 CA PHE B 153 16.139 -15.489 0.723 0.00 0.00 C +ATOM 4926 C PHE B 153 15.926 -14.436 1.806 0.00 0.00 C +ATOM 4927 O PHE B 153 14.804 -13.966 1.995 0.00 0.00 O +ATOM 4928 CB PHE B 153 15.197 -16.677 0.923 0.00 0.00 C +ATOM 4929 CG PHE B 153 14.889 -17.414 -0.356 0.00 0.00 C +ATOM 4930 CD1 PHE B 153 14.052 -16.847 -1.311 0.00 0.00 C +ATOM 4931 CD2 PHE B 153 15.467 -18.651 -0.624 0.00 0.00 C +ATOM 4932 CE1 PHE B 153 13.797 -17.499 -2.512 0.00 0.00 C +ATOM 4933 CE2 PHE B 153 15.216 -19.312 -1.831 0.00 0.00 C +ATOM 4934 CZ PHE B 153 14.382 -18.735 -2.771 0.00 0.00 C +ATOM 4935 H PHE B 153 17.852 -16.845 0.999 0.00 0.00 H +ATOM 4936 HA PHE B 153 15.897 -15.046 -0.163 0.00 0.00 H +ATOM 4937 HB2 PHE B 153 15.632 -17.310 1.541 0.00 0.00 H +ATOM 4938 HB3 PHE B 153 14.348 -16.334 1.288 0.00 0.00 H +ATOM 4939 HD1 PHE B 153 13.629 -15.962 -1.137 0.00 0.00 H +ATOM 4940 HD2 PHE B 153 16.069 -19.074 0.051 0.00 0.00 H +ATOM 4941 HE1 PHE B 153 13.187 -17.073 -3.190 0.00 0.00 H +ATOM 4942 HE2 PHE B 153 15.648 -20.210 -2.003 0.00 0.00 H +ATOM 4943 HZ PHE B 153 14.195 -19.198 -3.637 0.00 0.00 H +ATOM 4944 N ASN B 154 16.990 -14.064 2.514 0.00 0.00 N +ATOM 4945 CA ASN B 154 16.882 -13.027 3.539 0.00 0.00 C +ATOM 4946 C ASN B 154 16.856 -11.669 2.850 0.00 0.00 C +ATOM 4947 O ASN B 154 16.394 -10.687 3.419 0.00 0.00 O +ATOM 4948 CB ASN B 154 18.091 -13.017 4.477 0.00 0.00 C +ATOM 4949 CG ASN B 154 18.200 -14.258 5.315 0.00 0.00 C +ATOM 4950 ND2 ASN B 154 19.320 -14.950 5.182 0.00 0.00 N +ATOM 4951 OD1 ASN B 154 17.299 -14.592 6.082 0.00 0.00 O +ATOM 4952 H ASN B 154 17.867 -14.555 2.284 0.00 0.00 H +ATOM 4953 HA ASN B 154 16.000 -13.146 3.988 0.00 0.00 H +ATOM 4954 HB2 ASN B 154 18.916 -12.928 3.919 0.00 0.00 H +ATOM 4955 HB3 ASN B 154 18.009 -12.223 5.080 0.00 0.00 H +ATOM 4956 HD21 ASN B 154 20.037 -14.637 4.557 0.00 0.00 H +ATOM 4957 HD22 ASN B 154 19.459 -15.798 5.711 0.00 0.00 H +ATOM 4958 N GLU B 155 17.375 -11.615 1.627 0.00 0.00 N +ATOM 4959 CA GLU B 155 17.441 -10.353 0.903 0.00 0.00 C +ATOM 4960 C GLU B 155 16.894 -10.409 -0.523 0.00 0.00 C +ATOM 4961 O GLU B 155 16.578 -9.375 -1.103 0.00 0.00 O +ATOM 4962 CB GLU B 155 18.892 -9.853 0.899 0.00 0.00 C +ATOM 4963 CG GLU B 155 19.659 -10.210 2.177 0.00 0.00 C +ATOM 4964 CD GLU B 155 20.879 -9.343 2.426 0.00 0.00 C +ATOM 4965 OE1 GLU B 155 21.541 -8.945 1.449 0.00 0.00 O +ATOM 4966 OE2 GLU B 155 21.186 -9.073 3.609 0.00 0.00 O1- +ATOM 4967 H GLU B 155 17.714 -12.514 1.252 0.00 0.00 H +ATOM 4968 HA GLU B 155 16.933 -9.636 1.425 0.00 0.00 H +ATOM 4969 HB2 GLU B 155 19.355 -10.281 0.149 0.00 0.00 H +ATOM 4970 HB3 GLU B 155 18.874 -8.877 0.830 0.00 0.00 H +ATOM 4971 HG2 GLU B 155 19.046 -10.092 2.941 0.00 0.00 H +ATOM 4972 HG3 GLU B 155 19.966 -11.144 2.097 0.00 0.00 H +ATOM 4973 N CYS B 156 16.792 -11.614 -1.081 0.00 0.00 N +ATOM 4974 CA CYS B 156 16.277 -11.820 -2.433 0.00 0.00 C +ATOM 4975 C CYS B 156 16.854 -10.889 -3.486 0.00 0.00 C +ATOM 4976 O CYS B 156 16.125 -10.093 -4.079 0.00 0.00 O +ATOM 4977 CB CYS B 156 14.755 -11.687 -2.457 0.00 0.00 C +ATOM 4978 SG CYS B 156 13.917 -12.910 -1.464 0.00 0.00 S +ATOM 4979 H CYS B 156 17.112 -12.399 -0.469 0.00 0.00 H +ATOM 4980 HA CYS B 156 16.496 -12.781 -2.708 0.00 0.00 H +ATOM 4981 HB2 CYS B 156 14.522 -10.779 -2.116 0.00 0.00 H +ATOM 4982 HB3 CYS B 156 14.456 -11.780 -3.404 0.00 0.00 H +ATOM 4983 HG CYS B 156 14.377 -13.008 -0.577 0.00 0.00 H +ATOM 4984 N PRO B 157 18.169 -10.979 -3.742 0.00 0.00 N +ATOM 4985 CA PRO B 157 18.774 -10.108 -4.752 0.00 0.00 C +ATOM 4986 C PRO B 157 18.047 -10.271 -6.087 0.00 0.00 C +ATOM 4987 O PRO B 157 17.725 -11.391 -6.504 0.00 0.00 O +ATOM 4988 CB PRO B 157 20.225 -10.584 -4.790 0.00 0.00 C +ATOM 4989 CG PRO B 157 20.124 -12.028 -4.376 0.00 0.00 C +ATOM 4990 CD PRO B 157 19.145 -11.961 -3.239 0.00 0.00 C +ATOM 4991 HA PRO B 157 18.761 -9.151 -4.455 0.00 0.00 H +ATOM 4992 HB2 PRO B 157 20.602 -10.507 -5.709 0.00 0.00 H +ATOM 4993 HB3 PRO B 157 20.787 -10.071 -4.147 0.00 0.00 H +ATOM 4994 HG2 PRO B 157 19.773 -12.578 -5.122 0.00 0.00 H +ATOM 4995 HG3 PRO B 157 21.006 -12.363 -4.073 0.00 0.00 H +ATOM 4996 HD2 PRO B 157 18.708 -12.839 -3.080 0.00 0.00 H +ATOM 4997 HD3 PRO B 157 19.575 -11.632 -2.404 0.00 0.00 H +ATOM 4998 N SER B 158 17.789 -9.157 -6.757 0.00 0.00 N +ATOM 4999 CA SER B 158 17.065 -9.197 -8.020 0.00 0.00 C +ATOM 5000 C SER B 158 17.888 -9.658 -9.220 0.00 0.00 C +ATOM 5001 O SER B 158 19.116 -9.602 -9.215 0.00 0.00 O +ATOM 5002 CB SER B 158 16.483 -7.822 -8.317 0.00 0.00 C +ATOM 5003 OG SER B 158 17.522 -6.940 -8.670 0.00 0.00 O +ATOM 5004 H SER B 158 18.135 -8.287 -6.319 0.00 0.00 H +ATOM 5005 HA SER B 158 16.285 -9.849 -7.913 0.00 0.00 H +ATOM 5006 HB2 SER B 158 15.847 -7.898 -9.073 0.00 0.00 H +ATOM 5007 HB3 SER B 158 16.028 -7.484 -7.504 0.00 0.00 H +ATOM 5008 HG SER B 158 17.380 -6.607 -9.603 0.00 0.00 H +ATOM 5009 N ASN B 159 17.189 -10.118 -10.253 0.00 0.00 N +ATOM 5010 CA ASN B 159 17.832 -10.571 -11.480 0.00 0.00 C +ATOM 5011 C ASN B 159 16.771 -10.502 -12.564 0.00 0.00 C +ATOM 5012 O ASN B 159 16.046 -11.468 -12.806 0.00 0.00 O +ATOM 5013 CB ASN B 159 18.363 -12.002 -11.323 0.00 0.00 C +ATOM 5014 CG ASN B 159 19.138 -12.474 -12.545 0.00 0.00 C +ATOM 5015 ND2 ASN B 159 18.890 -13.712 -12.964 0.00 0.00 N +ATOM 5016 OD1 ASN B 159 19.952 -11.734 -13.102 0.00 0.00 O +ATOM 5017 H ASN B 159 16.158 -10.126 -10.111 0.00 0.00 H +ATOM 5018 HA ASN B 159 18.530 -9.908 -11.710 0.00 0.00 H +ATOM 5019 HB2 ASN B 159 18.969 -12.027 -10.535 0.00 0.00 H +ATOM 5020 HB3 ASN B 159 17.588 -12.610 -11.184 0.00 0.00 H +ATOM 5021 HD21 ASN B 159 18.217 -14.276 -12.481 0.00 0.00 H +ATOM 5022 HD22 ASN B 159 19.371 -14.079 -13.756 0.00 0.00 H +ATOM 5023 N PRO B 160 16.658 -9.335 -13.217 0.00 0.00 N +ATOM 5024 CA PRO B 160 15.700 -9.042 -14.288 0.00 0.00 C +ATOM 5025 C PRO B 160 15.688 -10.042 -15.435 0.00 0.00 C +ATOM 5026 O PRO B 160 16.734 -10.522 -15.874 0.00 0.00 O +ATOM 5027 CB PRO B 160 16.121 -7.646 -14.755 0.00 0.00 C +ATOM 5028 CG PRO B 160 16.659 -7.032 -13.493 0.00 0.00 C +ATOM 5029 CD PRO B 160 17.500 -8.155 -12.943 0.00 0.00 C +ATOM 5030 HA PRO B 160 14.757 -8.935 -13.897 0.00 0.00 H +ATOM 5031 HB2 PRO B 160 16.828 -7.703 -15.450 0.00 0.00 H +ATOM 5032 HB3 PRO B 160 15.340 -7.134 -15.093 0.00 0.00 H +ATOM 5033 HG2 PRO B 160 17.213 -6.239 -13.700 0.00 0.00 H +ATOM 5034 HG3 PRO B 160 15.921 -6.803 -12.876 0.00 0.00 H +ATOM 5035 HD2 PRO B 160 18.370 -8.227 -13.420 0.00 0.00 H +ATOM 5036 HD3 PRO B 160 17.652 -8.052 -11.964 0.00 0.00 H +ATOM 5037 N VAL B 161 14.486 -10.345 -15.915 0.00 0.00 N +ATOM 5038 CA VAL B 161 14.320 -11.266 -17.028 0.00 0.00 C +ATOM 5039 C VAL B 161 14.907 -10.606 -18.266 0.00 0.00 C +ATOM 5040 O VAL B 161 14.701 -9.416 -18.509 0.00 0.00 O +ATOM 5041 CB VAL B 161 12.826 -11.568 -17.291 0.00 0.00 C +ATOM 5042 CG1 VAL B 161 12.676 -12.428 -18.544 0.00 0.00 C +ATOM 5043 CG2 VAL B 161 12.217 -12.268 -16.078 0.00 0.00 C +ATOM 5044 H VAL B 161 13.694 -9.875 -15.434 0.00 0.00 H +ATOM 5045 HA VAL B 161 14.846 -12.089 -16.837 0.00 0.00 H +ATOM 5046 HB VAL B 161 12.373 -10.705 -17.475 0.00 0.00 H +ATOM 5047 HG11 VAL B 161 13.513 -12.955 -18.687 0.00 0.00 H +ATOM 5048 HG12 VAL B 161 11.904 -13.052 -18.428 0.00 0.00 H +ATOM 5049 HG13 VAL B 161 12.513 -11.838 -19.334 0.00 0.00 H +ATOM 5050 HG21 VAL B 161 11.780 -13.116 -16.375 0.00 0.00 H +ATOM 5051 HG22 VAL B 161 11.539 -11.666 -15.659 0.00 0.00 H +ATOM 5052 HG23 VAL B 161 12.941 -12.472 -15.420 0.00 0.00 H +ATOM 5053 N ARG B 162 15.653 -11.383 -19.038 0.00 0.00 N +ATOM 5054 CA ARG B 162 16.268 -10.890 -20.264 0.00 0.00 C +ATOM 5055 C ARG B 162 16.448 -12.079 -21.205 0.00 0.00 C +ATOM 5056 O ARG B 162 16.448 -13.225 -20.757 0.00 0.00 O +ATOM 5057 CB ARG B 162 17.624 -10.247 -19.949 0.00 0.00 C +ATOM 5058 CG ARG B 162 17.518 -8.887 -19.270 0.00 0.00 C +ATOM 5059 CD ARG B 162 18.859 -8.396 -18.745 0.00 0.00 C +ATOM 5060 NE ARG B 162 19.983 -9.141 -19.302 0.00 0.00 N +ATOM 5061 CZ ARG B 162 21.259 -8.796 -19.154 0.00 0.00 C +ATOM 5062 NH1 ARG B 162 21.582 -7.707 -18.470 0.00 0.00 N1+ +ATOM 5063 NH2 ARG B 162 22.216 -9.551 -19.679 0.00 0.00 N +ATOM 5064 H ARG B 162 15.761 -12.361 -18.699 0.00 0.00 H +ATOM 5065 HA ARG B 162 15.658 -10.233 -20.694 0.00 0.00 H +ATOM 5066 HB2 ARG B 162 18.124 -10.856 -19.343 0.00 0.00 H +ATOM 5067 HB3 ARG B 162 18.117 -10.127 -20.803 0.00 0.00 H +ATOM 5068 HG2 ARG B 162 17.175 -8.215 -19.926 0.00 0.00 H +ATOM 5069 HG3 ARG B 162 16.887 -8.951 -18.497 0.00 0.00 H +ATOM 5070 HD2 ARG B 162 18.950 -7.431 -18.986 0.00 0.00 H +ATOM 5071 HD3 ARG B 162 18.856 -8.496 -17.751 0.00 0.00 H +ATOM 5072 HE ARG B 162 19.780 -9.972 -19.834 0.00 0.00 H +ATOM 5073 HH11 ARG B 162 20.876 -7.148 -18.045 0.00 0.00 H +ATOM 5074 HH12 ARG B 162 22.553 -7.447 -18.381 0.00 0.00 H +ATOM 5075 HH21 ARG B 162 21.976 -10.393 -20.170 0.00 0.00 H +ATOM 5076 HH22 ARG B 162 23.172 -9.288 -19.588 0.00 0.00 H +ATOM 5077 N GLY B 163 16.579 -11.811 -22.501 0.00 0.00 N +ATOM 5078 CA GLY B 163 16.769 -12.894 -23.454 0.00 0.00 C +ATOM 5079 C GLY B 163 15.486 -13.535 -23.952 0.00 0.00 C +ATOM 5080 O GLY B 163 15.519 -14.465 -24.760 0.00 0.00 O +ATOM 5081 H GLY B 163 16.536 -10.816 -22.755 0.00 0.00 H +ATOM 5082 HA2 GLY B 163 17.300 -12.543 -24.257 0.00 0.00 H +ATOM 5083 HA3 GLY B 163 17.358 -13.615 -23.027 0.00 0.00 H +ATOM 5084 N TYR B 164 14.353 -13.042 -23.470 0.00 0.00 N +ATOM 5085 CA TYR B 164 13.052 -13.565 -23.876 0.00 0.00 C +ATOM 5086 C TYR B 164 12.358 -12.588 -24.804 0.00 0.00 C +ATOM 5087 O TYR B 164 12.285 -11.395 -24.509 0.00 0.00 O +ATOM 5088 CB TYR B 164 12.162 -13.789 -22.651 0.00 0.00 C +ATOM 5089 CG TYR B 164 12.438 -15.069 -21.903 0.00 0.00 C +ATOM 5090 CD1 TYR B 164 11.746 -16.244 -22.212 0.00 0.00 C +ATOM 5091 CD2 TYR B 164 13.391 -15.110 -20.886 0.00 0.00 C +ATOM 5092 CE1 TYR B 164 11.996 -17.423 -21.522 0.00 0.00 C +ATOM 5093 CE2 TYR B 164 13.650 -16.283 -20.194 0.00 0.00 C +ATOM 5094 CZ TYR B 164 12.950 -17.437 -20.516 0.00 0.00 C +ATOM 5095 OH TYR B 164 13.219 -18.602 -19.833 0.00 0.00 O +ATOM 5096 H TYR B 164 14.469 -12.264 -22.790 0.00 0.00 H +ATOM 5097 HA TYR B 164 13.201 -14.425 -24.375 0.00 0.00 H +ATOM 5098 HB2 TYR B 164 12.298 -13.023 -22.023 0.00 0.00 H +ATOM 5099 HB3 TYR B 164 11.210 -13.804 -22.957 0.00 0.00 H +ATOM 5100 HD1 TYR B 164 11.061 -16.234 -22.940 0.00 0.00 H +ATOM 5101 HD2 TYR B 164 13.895 -14.280 -20.654 0.00 0.00 H +ATOM 5102 HE1 TYR B 164 11.492 -18.257 -21.750 0.00 0.00 H +ATOM 5103 HE2 TYR B 164 14.336 -16.300 -19.467 0.00 0.00 H +ATOM 5104 HH TYR B 164 13.481 -19.311 -20.485 0.00 0.00 H +ATOM 5105 N GLY B 165 11.856 -13.088 -25.926 0.00 0.00 N +ATOM 5106 CA GLY B 165 11.145 -12.221 -26.844 0.00 0.00 C +ATOM 5107 C GLY B 165 9.865 -11.803 -26.143 0.00 0.00 C +ATOM 5108 O GLY B 165 9.350 -12.546 -25.303 0.00 0.00 O +ATOM 5109 H GLY B 165 12.011 -14.092 -26.074 0.00 0.00 H +ATOM 5110 HA2 GLY B 165 11.690 -11.419 -27.045 0.00 0.00 H +ATOM 5111 HA3 GLY B 165 10.923 -12.714 -27.674 0.00 0.00 H +ATOM 5112 N ILE B 166 9.351 -10.619 -26.463 0.00 0.00 N +ATOM 5113 CA ILE B 166 8.128 -10.146 -25.827 0.00 0.00 C +ATOM 5114 C ILE B 166 7.096 -9.694 -26.851 0.00 0.00 C +ATOM 5115 O ILE B 166 7.355 -8.803 -27.664 0.00 0.00 O +ATOM 5116 CB ILE B 166 8.427 -8.992 -24.849 0.00 0.00 C +ATOM 5117 CG1 ILE B 166 9.396 -9.479 -23.776 0.00 0.00 C +ATOM 5118 CG2 ILE B 166 7.135 -8.509 -24.189 0.00 0.00 C +ATOM 5119 CD ILE B 166 9.860 -8.403 -22.844 0.00 0.00 C +ATOM 5120 H ILE B 166 9.875 -10.087 -27.173 0.00 0.00 H +ATOM 5121 HA ILE B 166 7.732 -10.941 -25.350 0.00 0.00 H +ATOM 5122 HB ILE B 166 8.868 -8.267 -25.359 0.00 0.00 H +ATOM 5123 HG12 ILE B 166 8.944 -10.201 -23.249 0.00 0.00 H +ATOM 5124 HG13 ILE B 166 10.192 -9.879 -24.236 0.00 0.00 H +ATOM 5125 HG21 ILE B 166 6.511 -8.194 -24.900 0.00 0.00 H +ATOM 5126 HG22 ILE B 166 7.354 -7.762 -23.566 0.00 0.00 H +ATOM 5127 HG23 ILE B 166 6.729 -9.268 -23.686 0.00 0.00 H +ATOM 5128 HD11 ILE B 166 10.331 -7.686 -23.361 0.00 0.00 H +ATOM 5129 HD12 ILE B 166 10.490 -8.789 -22.168 0.00 0.00 H +ATOM 5130 HD13 ILE B 166 9.074 -8.003 -22.370 0.00 0.00 H +ATOM 5131 N TYR B 167 5.924 -10.318 -26.795 0.00 0.00 N +ATOM 5132 CA TYR B 167 4.828 -10.017 -27.709 0.00 0.00 C +ATOM 5133 C TYR B 167 3.932 -8.882 -27.212 0.00 0.00 C +ATOM 5134 O TYR B 167 4.189 -8.377 -26.099 0.00 0.00 O +ATOM 5135 CB TYR B 167 3.994 -11.282 -27.933 0.00 0.00 C +ATOM 5136 CG TYR B 167 3.620 -12.018 -26.660 0.00 0.00 C +ATOM 5137 CD1 TYR B 167 2.706 -11.477 -25.755 0.00 0.00 C +ATOM 5138 CD2 TYR B 167 4.178 -13.262 -26.363 0.00 0.00 C +ATOM 5139 CE1 TYR B 167 2.354 -12.159 -24.589 0.00 0.00 C +ATOM 5140 CE2 TYR B 167 3.835 -13.951 -25.200 0.00 0.00 C +ATOM 5141 CZ TYR B 167 2.922 -13.395 -24.320 0.00 0.00 C +ATOM 5142 OH TYR B 167 2.574 -14.078 -23.176 0.00 0.00 O +ATOM 5143 OXT TYR B 167 2.987 -8.512 -27.942 0.00 0.00 O1- +ATOM 5144 H TYR B 167 5.856 -11.040 -26.042 0.00 0.00 H +ATOM 5145 HA TYR B 167 5.225 -9.733 -28.598 0.00 0.00 H +ATOM 5146 HB2 TYR B 167 3.151 -11.022 -28.401 0.00 0.00 H +ATOM 5147 HB3 TYR B 167 4.520 -11.906 -28.508 0.00 0.00 H +ATOM 5148 HD1 TYR B 167 2.294 -10.585 -25.941 0.00 0.00 H +ATOM 5149 HD2 TYR B 167 4.835 -13.668 -26.995 0.00 0.00 H +ATOM 5150 HE1 TYR B 167 1.695 -11.757 -23.954 0.00 0.00 H +ATOM 5151 HE2 TYR B 167 4.247 -14.839 -25.005 0.00 0.00 H +ATOM 5152 HH TYR B 167 2.060 -13.469 -22.575 0.00 0.00 H +TER +CONECT 1 2 17 18 19 +CONECT 2 1 3 5 9 +CONECT 3 2 4 20 +CONECT 4 3 +CONECT 5 2 6 10 11 +CONECT 6 5 7 12 13 +CONECT 7 6 8 +CONECT 8 7 14 15 16 +CONECT 9 2 +CONECT 10 5 +CONECT 11 5 +CONECT 12 6 +CONECT 13 6 +CONECT 14 8 +CONECT 15 8 +CONECT 16 8 +CONECT 17 1 +CONECT 18 1 +CONECT 19 1 +CONECT 20 3 21 29 +CONECT 21 20 22 24 30 +CONECT 22 21 23 42 +CONECT 23 22 +CONECT 24 21 25 31 32 +CONECT 25 24 26 33 34 +CONECT 26 25 27 35 36 +CONECT 27 26 28 37 38 +CONECT 28 27 39 40 41 +CONECT 29 20 +CONECT 30 21 +CONECT 31 24 +CONECT 32 24 +CONECT 33 25 +CONECT 34 25 +CONECT 35 26 +CONECT 36 26 +CONECT 37 27 +CONECT 38 27 +CONECT 39 28 +CONECT 40 28 +CONECT 41 28 +CONECT 42 22 43 47 +CONECT 43 42 44 46 48 +CONECT 44 43 45 52 +CONECT 45 44 +CONECT 46 43 49 50 51 +CONECT 47 42 +CONECT 48 43 +CONECT 49 46 +CONECT 50 46 +CONECT 51 46 +CONECT 52 44 53 59 +CONECT 53 52 54 56 60 +CONECT 54 53 55 68 +CONECT 55 54 +CONECT 56 53 57 58 61 +CONECT 57 56 62 63 64 +CONECT 58 56 65 66 67 +CONECT 59 52 +CONECT 60 53 +CONECT 61 56 +CONECT 62 57 +CONECT 63 57 +CONECT 64 57 +CONECT 65 58 +CONECT 66 58 +CONECT 67 58 +CONECT 68 54 69 75 +CONECT 69 68 70 72 76 +CONECT 70 69 71 84 +CONECT 71 70 +CONECT 72 69 73 74 77 +CONECT 73 72 78 79 80 +CONECT 74 72 81 82 83 +CONECT 75 68 +CONECT 76 69 +CONECT 77 72 +CONECT 78 73 +CONECT 79 73 +CONECT 80 73 +CONECT 81 74 +CONECT 82 74 +CONECT 83 74 +CONECT 84 70 85 90 +CONECT 85 84 86 88 91 +CONECT 86 85 87 98 +CONECT 87 86 +CONECT 88 85 89 92 93 +CONECT 89 88 90 94 95 +CONECT 90 84 89 96 97 +CONECT 91 85 +CONECT 92 88 +CONECT 93 88 +CONECT 94 89 +CONECT 95 89 +CONECT 96 90 +CONECT 97 90 +CONECT 98 86 99 105 +CONECT 99 98 100 102 106 +CONECT 100 99 101 112 +CONECT 101 100 +CONECT 102 99 103 104 107 +CONECT 103 102 109 110 111 +CONECT 104 102 108 +CONECT 105 98 +CONECT 106 99 +CONECT 107 102 +CONECT 108 104 +CONECT 109 103 +CONECT 110 103 +CONECT 111 103 +CONECT 112 100 113 116 +CONECT 113 112 114 117 118 +CONECT 114 113 115 119 +CONECT 115 114 +CONECT 116 112 +CONECT 117 113 +CONECT 118 113 +CONECT 119 114 120 128 +CONECT 120 119 121 123 129 +CONECT 121 120 122 141 +CONECT 122 121 +CONECT 123 120 124 130 131 +CONECT 124 123 125 132 133 +CONECT 125 124 126 134 135 +CONECT 126 125 127 136 137 +CONECT 127 126 138 139 140 +CONECT 128 119 +CONECT 129 120 +CONECT 130 123 +CONECT 131 123 +CONECT 132 124 +CONECT 133 124 +CONECT 134 125 +CONECT 135 125 +CONECT 136 126 +CONECT 137 126 +CONECT 138 127 +CONECT 139 127 +CONECT 140 127 +CONECT 141 121 142 149 +CONECT 142 141 143 145 150 +CONECT 143 142 144 160 +CONECT 144 143 +CONECT 145 142 146 147 151 +CONECT 146 145 148 152 153 +CONECT 147 145 154 155 156 +CONECT 148 146 157 158 159 +CONECT 149 141 +CONECT 150 142 +CONECT 151 145 +CONECT 152 146 +CONECT 153 146 +CONECT 154 147 +CONECT 155 147 +CONECT 156 147 +CONECT 157 148 +CONECT 158 148 +CONECT 159 148 +CONECT 160 143 161 172 +CONECT 161 160 162 164 173 +CONECT 162 161 163 181 +CONECT 163 162 +CONECT 164 161 165 174 175 +CONECT 165 164 166 167 +CONECT 166 165 168 176 +CONECT 167 165 169 177 +CONECT 168 166 170 178 +CONECT 169 167 170 179 +CONECT 170 168 169 171 +CONECT 171 170 180 +CONECT 172 160 +CONECT 173 161 +CONECT 174 164 +CONECT 175 164 +CONECT 176 166 +CONECT 177 167 +CONECT 178 168 +CONECT 179 169 +CONECT 180 171 +CONECT 181 162 182 189 +CONECT 182 181 183 185 190 +CONECT 183 182 184 200 +CONECT 184 183 +CONECT 185 182 186 191 192 +CONECT 186 185 187 188 193 +CONECT 187 186 194 195 196 +CONECT 188 186 197 198 199 +CONECT 189 181 +CONECT 190 182 +CONECT 191 185 +CONECT 192 185 +CONECT 193 186 +CONECT 194 187 +CONECT 195 187 +CONECT 196 187 +CONECT 197 188 +CONECT 198 188 +CONECT 199 188 +CONECT 200 183 201 204 +CONECT 201 200 202 205 206 +CONECT 202 201 203 207 +CONECT 203 202 +CONECT 204 200 +CONECT 205 201 +CONECT 206 201 +CONECT 207 202 208 213 +CONECT 208 207 209 211 214 +CONECT 209 208 210 218 +CONECT 210 209 +CONECT 211 208 212 215 216 +CONECT 212 211 217 +CONECT 213 207 +CONECT 214 208 +CONECT 215 211 +CONECT 216 211 +CONECT 217 212 +CONECT 218 209 219 224 +CONECT 219 218 220 222 225 +CONECT 220 219 221 232 +CONECT 221 220 +CONECT 222 219 223 226 227 +CONECT 223 222 224 228 229 +CONECT 224 218 223 230 231 +CONECT 225 219 +CONECT 226 222 +CONECT 227 222 +CONECT 228 223 +CONECT 229 223 +CONECT 230 224 +CONECT 231 224 +CONECT 232 220 233 243 +CONECT 233 232 234 236 244 +CONECT 234 233 235 252 +CONECT 235 234 +CONECT 236 233 237 245 246 +CONECT 237 236 238 239 +CONECT 238 237 240 247 +CONECT 239 237 241 248 +CONECT 240 238 242 249 +CONECT 241 239 242 250 +CONECT 242 240 241 251 +CONECT 243 232 +CONECT 244 233 +CONECT 245 236 +CONECT 246 236 +CONECT 247 238 +CONECT 248 239 +CONECT 249 240 +CONECT 250 241 +CONECT 251 242 +CONECT 252 234 253 264 +CONECT 253 252 254 256 265 +CONECT 254 253 255 273 +CONECT 255 254 +CONECT 256 253 257 266 267 +CONECT 257 256 258 259 +CONECT 258 257 260 268 +CONECT 259 257 261 269 +CONECT 260 258 262 270 +CONECT 261 259 262 271 +CONECT 262 260 261 263 +CONECT 263 262 272 +CONECT 264 252 +CONECT 265 253 +CONECT 266 256 +CONECT 267 256 +CONECT 268 258 +CONECT 269 259 +CONECT 270 260 +CONECT 271 261 +CONECT 272 263 +CONECT 273 254 274 279 +CONECT 274 273 275 277 280 +CONECT 275 274 276 284 +CONECT 276 275 +CONECT 277 274 278 281 282 +CONECT 278 277 283 +CONECT 279 273 +CONECT 280 274 +CONECT 281 277 +CONECT 282 277 +CONECT 283 278 +CONECT 284 275 285 292 +CONECT 285 284 286 288 293 +CONECT 286 285 287 296 +CONECT 287 286 +CONECT 288 285 289 294 295 +CONECT 289 288 290 291 +CONECT 290 289 +CONECT 291 289 +CONECT 292 284 +CONECT 293 285 +CONECT 294 288 +CONECT 295 288 +CONECT 296 286 297 301 +CONECT 297 296 298 300 302 +CONECT 298 297 299 306 +CONECT 299 298 +CONECT 300 297 303 304 305 +CONECT 301 296 +CONECT 302 297 +CONECT 303 300 +CONECT 304 300 +CONECT 305 300 +CONECT 306 298 307 315 +CONECT 307 306 308 310 316 +CONECT 308 307 309 323 +CONECT 309 308 +CONECT 310 307 311 317 318 +CONECT 311 310 312 319 320 +CONECT 312 311 313 314 +CONECT 313 312 321 322 +CONECT 314 312 +CONECT 315 306 +CONECT 316 307 +CONECT 317 310 +CONECT 318 310 +CONECT 319 311 +CONECT 320 311 +CONECT 321 313 +CONECT 322 313 +CONECT 323 308 324 334 +CONECT 324 323 325 327 335 +CONECT 325 324 326 347 +CONECT 326 325 +CONECT 327 324 328 336 337 +CONECT 328 327 329 338 339 +CONECT 329 328 330 340 341 +CONECT 330 329 331 342 +CONECT 331 330 332 333 +CONECT 332 331 343 344 +CONECT 333 331 345 346 +CONECT 334 323 +CONECT 335 324 +CONECT 336 327 +CONECT 337 327 +CONECT 338 328 +CONECT 339 328 +CONECT 340 329 +CONECT 341 329 +CONECT 342 330 +CONECT 343 332 +CONECT 344 332 +CONECT 345 333 +CONECT 346 333 +CONECT 347 325 348 356 +CONECT 348 347 349 351 357 +CONECT 349 348 350 362 +CONECT 350 349 +CONECT 351 348 352 358 359 +CONECT 352 351 353 360 361 +CONECT 353 352 354 355 +CONECT 354 353 +CONECT 355 353 +CONECT 356 347 +CONECT 357 348 +CONECT 358 351 +CONECT 359 351 +CONECT 360 352 +CONECT 361 352 +CONECT 362 349 363 373 +CONECT 363 362 364 366 374 +CONECT 364 363 365 386 +CONECT 365 364 +CONECT 366 363 367 375 376 +CONECT 367 366 368 377 378 +CONECT 368 367 369 379 380 +CONECT 369 368 370 381 +CONECT 370 369 371 372 +CONECT 371 370 382 383 +CONECT 372 370 384 385 +CONECT 373 362 +CONECT 374 363 +CONECT 375 366 +CONECT 376 366 +CONECT 377 367 +CONECT 378 367 +CONECT 379 368 +CONECT 380 368 +CONECT 381 369 +CONECT 382 371 +CONECT 383 371 +CONECT 384 372 +CONECT 385 372 +CONECT 386 364 387 391 +CONECT 387 386 388 390 392 +CONECT 388 387 389 396 +CONECT 389 388 +CONECT 390 387 393 394 395 +CONECT 391 386 +CONECT 392 387 +CONECT 393 390 +CONECT 394 390 +CONECT 395 390 +CONECT 396 388 397 401 +CONECT 397 396 398 400 402 +CONECT 398 397 399 406 +CONECT 399 398 +CONECT 400 397 403 404 405 +CONECT 401 396 +CONECT 402 397 +CONECT 403 400 +CONECT 404 400 +CONECT 405 400 +CONECT 406 398 407 415 +CONECT 407 406 408 410 416 +CONECT 408 407 409 428 +CONECT 409 408 +CONECT 410 407 411 417 418 +CONECT 411 410 412 419 420 +CONECT 412 411 413 421 422 +CONECT 413 412 414 423 424 +CONECT 414 413 425 426 427 +CONECT 415 406 +CONECT 416 407 +CONECT 417 410 +CONECT 418 410 +CONECT 419 411 +CONECT 420 411 +CONECT 421 412 +CONECT 422 412 +CONECT 423 413 +CONECT 424 413 +CONECT 425 414 +CONECT 426 414 +CONECT 427 414 +CONECT 428 408 429 433 +CONECT 429 428 430 432 434 +CONECT 430 429 431 438 +CONECT 431 430 +CONECT 432 429 435 436 437 +CONECT 433 428 +CONECT 434 429 +CONECT 435 432 +CONECT 436 432 +CONECT 437 432 +CONECT 438 430 439 447 +CONECT 439 438 440 442 448 +CONECT 440 439 441 460 +CONECT 441 440 +CONECT 442 439 443 449 450 +CONECT 443 442 444 451 452 +CONECT 444 443 445 453 454 +CONECT 445 444 446 455 456 +CONECT 446 445 457 458 459 +CONECT 447 438 +CONECT 448 439 +CONECT 449 442 +CONECT 450 442 +CONECT 451 443 +CONECT 452 443 +CONECT 453 444 +CONECT 454 444 +CONECT 455 445 +CONECT 456 445 +CONECT 457 446 +CONECT 458 446 +CONECT 459 446 +CONECT 460 440 461 469 +CONECT 461 460 462 464 470 +CONECT 462 461 463 475 +CONECT 463 462 +CONECT 464 461 465 471 472 +CONECT 465 464 466 473 474 +CONECT 466 465 467 468 +CONECT 467 466 +CONECT 468 466 +CONECT 469 460 +CONECT 470 461 +CONECT 471 464 +CONECT 472 464 +CONECT 473 465 +CONECT 474 465 +CONECT 475 462 476 483 +CONECT 476 475 477 479 484 +CONECT 477 476 478 494 +CONECT 478 477 +CONECT 479 476 480 485 486 +CONECT 480 479 481 482 487 +CONECT 481 480 488 489 490 +CONECT 482 480 491 492 493 +CONECT 483 475 +CONECT 484 476 +CONECT 485 479 +CONECT 486 479 +CONECT 487 480 +CONECT 488 481 +CONECT 489 481 +CONECT 490 481 +CONECT 491 482 +CONECT 492 482 +CONECT 493 482 +CONECT 494 477 495 502 +CONECT 495 494 496 498 503 +CONECT 496 495 497 513 +CONECT 497 496 +CONECT 498 495 499 504 505 +CONECT 499 498 500 501 506 +CONECT 500 499 507 508 509 +CONECT 501 499 510 511 512 +CONECT 502 494 +CONECT 503 495 +CONECT 504 498 +CONECT 505 498 +CONECT 506 499 +CONECT 507 500 +CONECT 508 500 +CONECT 509 500 +CONECT 510 501 +CONECT 511 501 +CONECT 512 501 +CONECT 513 496 514 518 +CONECT 514 513 515 517 519 +CONECT 515 514 516 523 +CONECT 516 515 +CONECT 517 514 520 521 522 +CONECT 518 513 +CONECT 519 514 +CONECT 520 517 +CONECT 521 517 +CONECT 522 517 +CONECT 523 515 524 532 +CONECT 524 523 525 527 533 +CONECT 525 524 526 545 +CONECT 526 525 +CONECT 527 524 528 534 535 +CONECT 528 527 529 536 537 +CONECT 529 528 530 538 539 +CONECT 530 529 531 540 541 +CONECT 531 530 542 543 544 +CONECT 532 523 +CONECT 533 524 +CONECT 534 527 +CONECT 535 527 +CONECT 536 528 +CONECT 537 528 +CONECT 538 529 +CONECT 539 529 +CONECT 540 530 +CONECT 541 530 +CONECT 542 531 +CONECT 543 531 +CONECT 544 531 +CONECT 545 525 546 553 +CONECT 546 545 547 549 554 +CONECT 547 546 548 559 +CONECT 548 547 +CONECT 549 546 550 555 556 +CONECT 550 549 551 552 +CONECT 551 550 557 558 +CONECT 552 550 +CONECT 553 545 +CONECT 554 546 +CONECT 555 549 +CONECT 556 549 +CONECT 557 551 +CONECT 558 551 +CONECT 559 547 560 565 +CONECT 560 559 561 563 566 +CONECT 561 560 562 573 +CONECT 562 561 +CONECT 563 560 564 567 568 +CONECT 564 563 565 569 570 +CONECT 565 559 564 571 572 +CONECT 566 560 +CONECT 567 563 +CONECT 568 563 +CONECT 569 564 +CONECT 570 564 +CONECT 571 565 +CONECT 572 565 +CONECT 573 561 574 579 +CONECT 574 573 575 577 580 +CONECT 575 574 576 584 +CONECT 576 575 +CONECT 577 574 578 581 582 +CONECT 578 577 583 +CONECT 579 573 +CONECT 580 574 +CONECT 581 577 +CONECT 582 577 +CONECT 583 578 +CONECT 584 575 585 592 +CONECT 585 584 586 588 593 +CONECT 586 585 587 603 +CONECT 587 586 +CONECT 588 585 589 590 594 +CONECT 589 588 591 595 596 +CONECT 590 588 597 598 599 +CONECT 591 589 600 601 602 +CONECT 592 584 +CONECT 593 585 +CONECT 594 588 +CONECT 595 589 +CONECT 596 589 +CONECT 597 590 +CONECT 598 590 +CONECT 599 590 +CONECT 600 591 +CONECT 601 591 +CONECT 602 591 +CONECT 603 586 604 608 +CONECT 604 603 605 607 609 +CONECT 605 604 606 613 +CONECT 606 605 +CONECT 607 604 610 611 612 +CONECT 608 603 +CONECT 609 604 +CONECT 610 607 +CONECT 611 607 +CONECT 612 607 +CONECT 613 605 614 623 +CONECT 614 613 615 617 624 +CONECT 615 614 616 630 +CONECT 616 615 +CONECT 617 614 618 625 626 +CONECT 618 617 619 620 +CONECT 619 618 622 627 +CONECT 620 618 621 +CONECT 621 620 622 628 +CONECT 622 619 621 629 +CONECT 623 613 +CONECT 624 614 +CONECT 625 617 +CONECT 626 617 +CONECT 627 619 +CONECT 628 621 +CONECT 629 622 +CONECT 630 615 631 637 +CONECT 631 630 632 634 638 +CONECT 632 631 633 646 +CONECT 633 632 +CONECT 634 631 635 636 639 +CONECT 635 634 640 641 642 +CONECT 636 634 643 644 645 +CONECT 637 630 +CONECT 638 631 +CONECT 639 634 +CONECT 640 635 +CONECT 641 635 +CONECT 642 635 +CONECT 643 636 +CONECT 644 636 +CONECT 645 636 +CONECT 646 632 647 657 +CONECT 647 646 648 650 658 +CONECT 648 647 649 666 +CONECT 649 648 +CONECT 650 647 651 659 660 +CONECT 651 650 652 653 +CONECT 652 651 654 661 +CONECT 653 651 655 662 +CONECT 654 652 656 663 +CONECT 655 653 656 664 +CONECT 656 654 655 665 +CONECT 657 646 +CONECT 658 647 +CONECT 659 650 +CONECT 660 650 +CONECT 661 652 +CONECT 662 653 +CONECT 663 654 +CONECT 664 655 +CONECT 665 656 +CONECT 666 648 667 677 +CONECT 667 666 668 670 678 +CONECT 668 667 669 686 +CONECT 669 668 +CONECT 670 667 671 679 680 +CONECT 671 670 672 673 +CONECT 672 671 674 681 +CONECT 673 671 675 682 +CONECT 674 672 676 683 +CONECT 675 673 676 684 +CONECT 676 674 675 685 +CONECT 677 666 +CONECT 678 667 +CONECT 679 670 +CONECT 680 670 +CONECT 681 672 +CONECT 682 673 +CONECT 683 674 +CONECT 684 675 +CONECT 685 676 +CONECT 686 668 687 692 +CONECT 687 686 688 690 693 +CONECT 688 687 689 700 +CONECT 689 688 +CONECT 690 687 691 694 695 +CONECT 691 690 692 696 697 +CONECT 692 686 691 698 699 +CONECT 693 687 +CONECT 694 690 +CONECT 695 690 +CONECT 696 691 +CONECT 697 691 +CONECT 698 692 +CONECT 699 692 +CONECT 700 688 701 711 +CONECT 701 700 702 704 712 +CONECT 702 701 703 720 +CONECT 703 702 +CONECT 704 701 705 713 714 +CONECT 705 704 706 707 +CONECT 706 705 708 715 +CONECT 707 705 709 716 +CONECT 708 706 710 717 +CONECT 709 707 710 718 +CONECT 710 708 709 719 +CONECT 711 700 +CONECT 712 701 +CONECT 713 704 +CONECT 714 704 +CONECT 715 706 +CONECT 716 707 +CONECT 717 708 +CONECT 718 709 +CONECT 719 710 +CONECT 720 702 721 728 +CONECT 721 720 722 724 729 +CONECT 722 721 723 +CONECT 723 722 +CONECT 724 721 725 730 731 +CONECT 725 724 726 727 +CONECT 726 725 +CONECT 727 725 +CONECT 728 720 +CONECT 729 721 +CONECT 730 724 +CONECT 731 724 +CONECT 732 733 736 +CONECT 733 732 734 737 738 +CONECT 734 733 735 739 +CONECT 735 734 +CONECT 736 732 +CONECT 737 733 +CONECT 738 733 +CONECT 739 734 740 750 +CONECT 740 739 741 743 751 +CONECT 741 740 742 759 +CONECT 742 741 +CONECT 743 740 744 752 753 +CONECT 744 743 745 746 +CONECT 745 744 747 754 +CONECT 746 744 748 755 +CONECT 747 745 749 756 +CONECT 748 746 749 757 +CONECT 749 747 748 758 +CONECT 750 739 +CONECT 751 740 +CONECT 752 743 +CONECT 753 743 +CONECT 754 745 +CONECT 755 746 +CONECT 756 747 +CONECT 757 748 +CONECT 758 749 +CONECT 759 741 760 766 +CONECT 760 759 761 763 767 +CONECT 761 760 762 773 +CONECT 762 761 +CONECT 763 760 764 765 768 +CONECT 764 763 770 771 772 +CONECT 765 763 769 +CONECT 766 759 +CONECT 767 760 +CONECT 768 763 +CONECT 769 765 +CONECT 770 764 +CONECT 771 764 +CONECT 772 764 +CONECT 773 761 774 781 +CONECT 774 773 775 777 782 +CONECT 775 774 776 785 +CONECT 776 775 +CONECT 777 774 778 783 784 +CONECT 778 777 779 780 +CONECT 779 778 +CONECT 780 778 +CONECT 781 773 +CONECT 782 774 +CONECT 783 777 +CONECT 784 777 +CONECT 785 775 786 791 +CONECT 786 785 787 789 792 +CONECT 787 786 788 799 +CONECT 788 787 +CONECT 789 786 790 793 794 +CONECT 790 789 791 795 796 +CONECT 791 785 790 797 798 +CONECT 792 786 +CONECT 793 789 +CONECT 794 789 +CONECT 795 790 +CONECT 796 790 +CONECT 797 791 +CONECT 798 791 +CONECT 799 787 800 807 +CONECT 800 799 801 803 808 +CONECT 801 800 802 811 +CONECT 802 801 +CONECT 803 800 804 809 810 +CONECT 804 803 805 806 +CONECT 805 804 +CONECT 806 804 +CONECT 807 799 +CONECT 808 800 +CONECT 809 803 +CONECT 810 803 +CONECT 811 801 812 820 +CONECT 812 811 813 815 821 +CONECT 813 812 814 826 +CONECT 814 813 +CONECT 815 812 816 822 823 +CONECT 816 815 817 824 825 +CONECT 817 816 818 819 +CONECT 818 817 +CONECT 819 817 +CONECT 820 811 +CONECT 821 812 +CONECT 822 815 +CONECT 823 815 +CONECT 824 816 +CONECT 825 816 +CONECT 826 813 827 835 +CONECT 827 826 828 830 836 +CONECT 828 827 829 +CONECT 829 828 +CONECT 830 827 831 837 838 +CONECT 831 830 832 839 840 +CONECT 832 831 833 841 842 +CONECT 833 832 834 843 844 +CONECT 834 833 845 846 847 +CONECT 835 826 +CONECT 836 827 +CONECT 837 830 +CONECT 838 830 +CONECT 839 831 +CONECT 840 831 +CONECT 841 832 +CONECT 842 832 +CONECT 843 833 +CONECT 844 833 +CONECT 845 834 +CONECT 846 834 +CONECT 847 834 +CONECT 848 849 854 +CONECT 849 848 850 852 855 +CONECT 850 849 851 862 +CONECT 851 850 +CONECT 852 849 853 856 857 +CONECT 853 852 854 858 859 +CONECT 854 848 853 860 861 +CONECT 855 849 +CONECT 856 852 +CONECT 857 852 +CONECT 858 853 +CONECT 859 853 +CONECT 860 854 +CONECT 861 854 +CONECT 862 850 863 871 +CONECT 863 862 864 866 872 +CONECT 864 863 865 877 +CONECT 865 864 +CONECT 866 863 867 873 874 +CONECT 867 866 868 875 876 +CONECT 868 867 869 870 +CONECT 869 868 +CONECT 870 868 +CONECT 871 862 +CONECT 872 863 +CONECT 873 866 +CONECT 874 866 +CONECT 875 867 +CONECT 876 867 +CONECT 877 864 878 885 +CONECT 878 877 879 881 886 +CONECT 879 878 880 896 +CONECT 880 879 +CONECT 881 878 882 883 887 +CONECT 882 881 884 888 889 +CONECT 883 881 890 891 892 +CONECT 884 882 893 894 895 +CONECT 885 877 +CONECT 886 878 +CONECT 887 881 +CONECT 888 882 +CONECT 889 882 +CONECT 890 883 +CONECT 891 883 +CONECT 892 883 +CONECT 893 884 +CONECT 894 884 +CONECT 895 884 +CONECT 896 879 897 900 +CONECT 897 896 898 901 902 +CONECT 898 897 899 903 +CONECT 899 898 +CONECT 900 896 +CONECT 901 897 +CONECT 902 897 +CONECT 903 898 904 907 +CONECT 904 903 905 908 909 +CONECT 905 904 906 910 +CONECT 906 905 +CONECT 907 903 +CONECT 908 904 +CONECT 909 904 +CONECT 910 905 911 918 +CONECT 911 910 912 914 919 +CONECT 912 911 913 929 +CONECT 913 912 +CONECT 914 911 915 916 920 +CONECT 915 914 917 921 922 +CONECT 916 914 923 924 925 +CONECT 917 915 926 927 928 +CONECT 918 910 +CONECT 919 911 +CONECT 920 914 +CONECT 921 915 +CONECT 922 915 +CONECT 923 916 +CONECT 924 916 +CONECT 925 916 +CONECT 926 917 +CONECT 927 917 +CONECT 928 917 +CONECT 929 912 930 940 +CONECT 930 929 931 933 941 +CONECT 931 930 932 953 +CONECT 932 931 +CONECT 933 930 934 942 943 +CONECT 934 933 935 944 945 +CONECT 935 934 936 946 947 +CONECT 936 935 937 948 +CONECT 937 936 938 939 +CONECT 938 937 949 950 +CONECT 939 937 951 952 +CONECT 940 929 +CONECT 941 930 +CONECT 942 933 +CONECT 943 933 +CONECT 944 934 +CONECT 945 934 +CONECT 946 935 +CONECT 947 935 +CONECT 948 936 +CONECT 949 938 +CONECT 950 938 +CONECT 951 939 +CONECT 952 939 +CONECT 953 931 954 959 +CONECT 954 953 955 957 960 +CONECT 955 954 956 964 +CONECT 956 955 +CONECT 957 954 958 961 962 +CONECT 958 957 963 +CONECT 959 953 +CONECT 960 954 +CONECT 961 957 +CONECT 962 957 +CONECT 963 958 +CONECT 964 955 965 972 +CONECT 965 964 966 968 973 +CONECT 966 965 967 981 +CONECT 967 966 +CONECT 968 965 969 974 975 +CONECT 969 968 970 976 977 +CONECT 970 969 971 +CONECT 971 970 978 979 980 +CONECT 972 964 +CONECT 973 965 +CONECT 974 968 +CONECT 975 968 +CONECT 976 969 +CONECT 977 969 +CONECT 978 971 +CONECT 979 971 +CONECT 980 971 +CONECT 981 966 982 988 +CONECT 982 981 983 985 989 +CONECT 983 982 984 997 +CONECT 984 983 +CONECT 985 982 986 987 990 +CONECT 986 985 991 992 993 +CONECT 987 985 994 995 996 +CONECT 988 981 +CONECT 989 982 +CONECT 990 985 +CONECT 991 986 +CONECT 992 986 +CONECT 993 986 +CONECT 994 987 +CONECT 995 987 +CONECT 996 987 +CONECT 997 983 998 1011 +CONECT 998 997 999 1001 1012 +CONECT 999 998 1000 1021 +CONECT 1000 999 +CONECT 1001 998 1002 1013 1014 +CONECT 1002 1001 1003 1004 +CONECT 1003 1002 1007 1015 +CONECT 1004 1002 1005 1006 +CONECT 1005 1004 1008 1007 +CONECT 1006 1004 1009 1017 +CONECT 1007 1003 1005 1016 +CONECT 1008 1005 1010 1018 +CONECT 1009 1006 1010 1019 +CONECT 1010 1008 1009 1020 +CONECT 1011 997 +CONECT 1012 998 +CONECT 1013 1001 +CONECT 1014 1001 +CONECT 1015 1003 +CONECT 1016 1007 +CONECT 1017 1006 +CONECT 1018 1008 +CONECT 1019 1009 +CONECT 1020 1010 +CONECT 1021 999 1022 1032 +CONECT 1022 1021 1023 1025 1033 +CONECT 1023 1022 1024 1045 +CONECT 1024 1023 +CONECT 1025 1022 1026 1034 1035 +CONECT 1026 1025 1027 1036 1037 +CONECT 1027 1026 1028 1038 1039 +CONECT 1028 1027 1029 1040 +CONECT 1029 1028 1030 1031 +CONECT 1030 1029 1041 1042 +CONECT 1031 1029 1043 1044 +CONECT 1032 1021 +CONECT 1033 1022 +CONECT 1034 1025 +CONECT 1035 1025 +CONECT 1036 1026 +CONECT 1037 1026 +CONECT 1038 1027 +CONECT 1039 1027 +CONECT 1040 1028 +CONECT 1041 1030 +CONECT 1042 1030 +CONECT 1043 1031 +CONECT 1044 1031 +CONECT 1045 1023 1046 1053 +CONECT 1046 1045 1047 1049 1054 +CONECT 1047 1046 1048 1057 +CONECT 1048 1047 +CONECT 1049 1046 1050 1055 1056 +CONECT 1050 1049 1051 1052 +CONECT 1051 1050 +CONECT 1052 1050 +CONECT 1053 1045 +CONECT 1054 1046 +CONECT 1055 1049 +CONECT 1056 1049 +CONECT 1057 1047 1058 1062 +CONECT 1058 1057 1059 1061 1063 +CONECT 1059 1058 1060 1067 +CONECT 1060 1059 +CONECT 1061 1058 1064 1065 1066 +CONECT 1062 1057 +CONECT 1063 1058 +CONECT 1064 1061 +CONECT 1065 1061 +CONECT 1066 1061 +CONECT 1067 1059 1068 1074 +CONECT 1068 1067 1069 1071 1075 +CONECT 1069 1068 1070 1081 +CONECT 1070 1069 +CONECT 1071 1068 1072 1073 1076 +CONECT 1072 1071 1078 1079 1080 +CONECT 1073 1071 1077 +CONECT 1074 1067 +CONECT 1075 1068 +CONECT 1076 1071 +CONECT 1077 1073 +CONECT 1078 1072 +CONECT 1079 1072 +CONECT 1080 1072 +CONECT 1081 1069 1082 1093 +CONECT 1082 1081 1083 1085 1094 +CONECT 1083 1082 1084 1102 +CONECT 1084 1083 +CONECT 1085 1082 1086 1095 1096 +CONECT 1086 1085 1087 1088 +CONECT 1087 1086 1089 1097 +CONECT 1088 1086 1090 1098 +CONECT 1089 1087 1091 1099 +CONECT 1090 1088 1091 1100 +CONECT 1091 1089 1090 1092 +CONECT 1092 1091 1101 +CONECT 1093 1081 +CONECT 1094 1082 +CONECT 1095 1085 +CONECT 1096 1085 +CONECT 1097 1087 +CONECT 1098 1088 +CONECT 1099 1089 +CONECT 1100 1090 +CONECT 1101 1092 +CONECT 1102 1083 1103 1111 +CONECT 1103 1102 1104 1106 1112 +CONECT 1104 1103 1105 1119 +CONECT 1105 1104 +CONECT 1106 1103 1107 1113 1114 +CONECT 1107 1106 1108 1115 1116 +CONECT 1108 1107 1109 1110 +CONECT 1109 1108 1117 1118 +CONECT 1110 1108 +CONECT 1111 1102 +CONECT 1112 1103 +CONECT 1113 1106 +CONECT 1114 1106 +CONECT 1115 1107 +CONECT 1116 1107 +CONECT 1117 1109 +CONECT 1118 1109 +CONECT 1119 1104 1120 1127 +CONECT 1120 1119 1121 1123 1128 +CONECT 1121 1120 1122 1133 +CONECT 1122 1121 +CONECT 1123 1120 1124 1129 1130 +CONECT 1124 1123 1125 1126 +CONECT 1125 1124 1131 1132 +CONECT 1126 1124 +CONECT 1127 1119 +CONECT 1128 1120 +CONECT 1129 1123 +CONECT 1130 1123 +CONECT 1131 1125 +CONECT 1132 1125 +CONECT 1133 1121 1134 1141 +CONECT 1134 1133 1135 1137 1142 +CONECT 1135 1134 1136 1145 +CONECT 1136 1135 +CONECT 1137 1134 1138 1143 1144 +CONECT 1138 1137 1139 1140 +CONECT 1139 1138 +CONECT 1140 1138 +CONECT 1141 1133 +CONECT 1142 1134 +CONECT 1143 1137 +CONECT 1144 1137 +CONECT 1145 1135 1146 1153 +CONECT 1146 1145 1147 1149 1154 +CONECT 1147 1146 1148 1164 +CONECT 1148 1147 +CONECT 1149 1146 1150 1155 1156 +CONECT 1150 1149 1151 1152 1157 +CONECT 1151 1150 1158 1159 1160 +CONECT 1152 1150 1161 1162 1163 +CONECT 1153 1145 +CONECT 1154 1146 +CONECT 1155 1149 +CONECT 1156 1149 +CONECT 1157 1150 +CONECT 1158 1151 +CONECT 1159 1151 +CONECT 1160 1151 +CONECT 1161 1152 +CONECT 1162 1152 +CONECT 1163 1152 +CONECT 1164 1147 1165 1171 +CONECT 1165 1164 1166 1168 1172 +CONECT 1166 1165 1167 1178 +CONECT 1167 1166 +CONECT 1168 1165 1169 1170 1173 +CONECT 1169 1168 1175 1176 1177 +CONECT 1170 1168 1174 +CONECT 1171 1164 +CONECT 1172 1165 +CONECT 1173 1168 +CONECT 1174 1170 +CONECT 1175 1169 +CONECT 1176 1169 +CONECT 1177 1169 +CONECT 1178 1166 1179 1182 +CONECT 1179 1178 1180 1183 1184 +CONECT 1180 1179 1181 1185 +CONECT 1181 1180 +CONECT 1182 1178 +CONECT 1183 1179 +CONECT 1184 1179 +CONECT 1185 1180 1186 1193 +CONECT 1186 1185 1187 1189 1194 +CONECT 1187 1186 1188 1204 +CONECT 1188 1187 +CONECT 1189 1186 1190 1191 1195 +CONECT 1190 1189 1192 1196 1197 +CONECT 1191 1189 1198 1199 1200 +CONECT 1192 1190 1201 1202 1203 +CONECT 1193 1185 +CONECT 1194 1186 +CONECT 1195 1189 +CONECT 1196 1190 +CONECT 1197 1190 +CONECT 1198 1191 +CONECT 1199 1191 +CONECT 1200 1191 +CONECT 1201 1192 +CONECT 1202 1192 +CONECT 1203 1192 +CONECT 1204 1187 1205 1210 +CONECT 1205 1204 1206 1208 1211 +CONECT 1206 1205 1207 1215 +CONECT 1207 1206 +CONECT 1208 1205 1209 1212 1213 +CONECT 1209 1208 1214 +CONECT 1210 1204 +CONECT 1211 1205 +CONECT 1212 1208 +CONECT 1213 1208 +CONECT 1214 1209 +CONECT 1215 1206 1216 1223 +CONECT 1216 1215 1217 1219 1224 +CONECT 1217 1216 1218 1229 +CONECT 1218 1217 +CONECT 1219 1216 1220 1225 1226 +CONECT 1220 1219 1221 1222 +CONECT 1221 1220 1227 1228 +CONECT 1222 1220 +CONECT 1223 1215 +CONECT 1224 1216 +CONECT 1225 1219 +CONECT 1226 1219 +CONECT 1227 1221 +CONECT 1228 1221 +CONECT 1229 1217 1230 1234 +CONECT 1230 1229 1231 1233 1235 +CONECT 1231 1230 1232 1239 +CONECT 1232 1231 +CONECT 1233 1230 1236 1237 1238 +CONECT 1234 1229 +CONECT 1235 1230 +CONECT 1236 1233 +CONECT 1237 1233 +CONECT 1238 1233 +CONECT 1239 1231 1240 1246 +CONECT 1240 1239 1241 1243 1247 +CONECT 1241 1240 1242 1253 +CONECT 1242 1241 +CONECT 1243 1240 1244 1245 1248 +CONECT 1244 1243 1250 1251 1252 +CONECT 1245 1243 1249 +CONECT 1246 1239 +CONECT 1247 1240 +CONECT 1248 1243 +CONECT 1249 1245 +CONECT 1250 1244 +CONECT 1251 1244 +CONECT 1252 1244 +CONECT 1253 1241 1254 1259 +CONECT 1254 1253 1255 1257 1260 +CONECT 1255 1254 1256 1264 +CONECT 1256 1255 +CONECT 1257 1254 1258 1261 1262 +CONECT 1258 1257 1263 +CONECT 1259 1253 +CONECT 1260 1254 +CONECT 1261 1257 +CONECT 1262 1257 +CONECT 1263 1258 +CONECT 1264 1255 1265 1268 +CONECT 1265 1264 1266 1269 1270 +CONECT 1266 1265 1267 1271 +CONECT 1267 1266 +CONECT 1268 1264 +CONECT 1269 1265 +CONECT 1270 1265 +CONECT 1271 1266 1272 1278 +CONECT 1272 1271 1273 1275 1279 +CONECT 1273 1272 1274 1287 +CONECT 1274 1273 +CONECT 1275 1272 1276 1277 1280 +CONECT 1276 1275 1281 1282 1283 +CONECT 1277 1275 1284 1285 1286 +CONECT 1278 1271 +CONECT 1279 1272 +CONECT 1280 1275 +CONECT 1281 1276 +CONECT 1282 1276 +CONECT 1283 1276 +CONECT 1284 1277 +CONECT 1285 1277 +CONECT 1286 1277 +CONECT 1287 1273 1288 1298 +CONECT 1288 1287 1289 1291 1299 +CONECT 1289 1288 1290 1307 +CONECT 1290 1289 +CONECT 1291 1288 1292 1300 1301 +CONECT 1292 1291 1293 1294 +CONECT 1293 1292 1295 1302 +CONECT 1294 1292 1296 1303 +CONECT 1295 1293 1297 1304 +CONECT 1296 1294 1297 1305 +CONECT 1297 1295 1296 1306 +CONECT 1298 1287 +CONECT 1299 1288 +CONECT 1300 1291 +CONECT 1301 1291 +CONECT 1302 1293 +CONECT 1303 1294 +CONECT 1304 1295 +CONECT 1305 1296 +CONECT 1306 1297 +CONECT 1307 1289 1308 1315 +CONECT 1308 1307 1309 1311 1316 +CONECT 1309 1308 1310 1326 +CONECT 1310 1309 +CONECT 1311 1308 1312 1317 1318 +CONECT 1312 1311 1313 1314 1319 +CONECT 1313 1312 1320 1321 1322 +CONECT 1314 1312 1323 1324 1325 +CONECT 1315 1307 +CONECT 1316 1308 +CONECT 1317 1311 +CONECT 1318 1311 +CONECT 1319 1312 +CONECT 1320 1313 +CONECT 1321 1313 +CONECT 1322 1313 +CONECT 1323 1314 +CONECT 1324 1314 +CONECT 1325 1314 +CONECT 1326 1309 1327 1338 +CONECT 1327 1326 1328 1330 1339 +CONECT 1328 1327 1329 1347 +CONECT 1329 1328 +CONECT 1330 1327 1331 1340 1341 +CONECT 1331 1330 1332 1333 +CONECT 1332 1331 1334 1342 +CONECT 1333 1331 1335 1343 +CONECT 1334 1332 1336 1344 +CONECT 1335 1333 1336 1345 +CONECT 1336 1334 1335 1337 +CONECT 1337 1336 1346 +CONECT 1338 1326 +CONECT 1339 1327 +CONECT 1340 1330 +CONECT 1341 1330 +CONECT 1342 1332 +CONECT 1343 1333 +CONECT 1344 1334 +CONECT 1345 1335 +CONECT 1346 1337 +CONECT 1347 1328 1348 1355 +CONECT 1348 1347 1349 1351 1356 +CONECT 1349 1348 1350 1359 +CONECT 1350 1349 +CONECT 1351 1348 1352 1357 1358 +CONECT 1352 1351 1353 1354 +CONECT 1353 1352 +CONECT 1354 1352 +CONECT 1355 1347 +CONECT 1356 1348 +CONECT 1357 1351 +CONECT 1358 1351 +CONECT 1359 1349 1360 1367 +CONECT 1360 1359 1361 1363 1368 +CONECT 1361 1360 1362 1376 +CONECT 1362 1361 +CONECT 1363 1360 1364 1369 1370 +CONECT 1364 1363 1365 1371 1372 +CONECT 1365 1364 1366 +CONECT 1366 1365 1373 1374 1375 +CONECT 1367 1359 +CONECT 1368 1360 +CONECT 1369 1363 +CONECT 1370 1363 +CONECT 1371 1364 +CONECT 1372 1364 +CONECT 1373 1366 +CONECT 1374 1366 +CONECT 1375 1366 +CONECT 1376 1361 1377 1384 +CONECT 1377 1376 1378 1380 1385 +CONECT 1378 1377 1379 1388 +CONECT 1379 1378 +CONECT 1380 1377 1381 1386 1387 +CONECT 1381 1380 1382 1383 +CONECT 1382 1381 +CONECT 1383 1381 +CONECT 1384 1376 +CONECT 1385 1377 +CONECT 1386 1380 +CONECT 1387 1380 +CONECT 1388 1378 1389 1397 +CONECT 1389 1388 1390 1392 1398 +CONECT 1390 1389 1391 1405 +CONECT 1391 1390 +CONECT 1392 1389 1393 1399 1400 +CONECT 1393 1392 1394 1401 1402 +CONECT 1394 1393 1395 1396 +CONECT 1395 1394 1403 1404 +CONECT 1396 1394 +CONECT 1397 1388 +CONECT 1398 1389 +CONECT 1399 1392 +CONECT 1400 1392 +CONECT 1401 1393 +CONECT 1402 1393 +CONECT 1403 1395 +CONECT 1404 1395 +CONECT 1405 1390 1406 1413 +CONECT 1406 1405 1407 1409 1414 +CONECT 1407 1406 1408 1424 +CONECT 1408 1407 +CONECT 1409 1406 1410 1415 1416 +CONECT 1410 1409 1411 1412 1417 +CONECT 1411 1410 1418 1419 1420 +CONECT 1412 1410 1421 1422 1423 +CONECT 1413 1405 +CONECT 1414 1406 +CONECT 1415 1409 +CONECT 1416 1409 +CONECT 1417 1410 +CONECT 1418 1411 +CONECT 1419 1411 +CONECT 1420 1411 +CONECT 1421 1412 +CONECT 1422 1412 +CONECT 1423 1412 +CONECT 1424 1407 1425 1432 +CONECT 1425 1424 1426 1428 1433 +CONECT 1426 1425 1427 1436 +CONECT 1427 1426 +CONECT 1428 1425 1429 1434 1435 +CONECT 1429 1428 1430 1431 +CONECT 1430 1429 +CONECT 1431 1429 +CONECT 1432 1424 +CONECT 1433 1425 +CONECT 1434 1428 +CONECT 1435 1428 +CONECT 1436 1426 1437 1444 +CONECT 1437 1436 1438 1440 1445 +CONECT 1438 1437 1439 1448 +CONECT 1439 1438 +CONECT 1440 1437 1441 1446 1447 +CONECT 1441 1440 1442 1443 +CONECT 1442 1441 +CONECT 1443 1441 +CONECT 1444 1436 +CONECT 1445 1437 +CONECT 1446 1440 +CONECT 1447 1440 +CONECT 1448 1438 1449 1452 +CONECT 1449 1448 1450 1453 1454 +CONECT 1450 1449 1451 1455 +CONECT 1451 1450 +CONECT 1452 1448 +CONECT 1453 1449 +CONECT 1454 1449 +CONECT 1455 1450 1456 1461 +CONECT 1456 1455 1457 1459 1462 +CONECT 1457 1456 1458 1466 +CONECT 1458 1457 +CONECT 1459 1456 1460 1463 1464 +CONECT 1460 1459 1465 +CONECT 1461 1455 +CONECT 1462 1456 +CONECT 1463 1459 +CONECT 1464 1459 +CONECT 1465 1460 +CONECT 1466 1457 1467 1471 +CONECT 1467 1466 1468 1470 1472 +CONECT 1468 1467 1469 1476 +CONECT 1469 1468 +CONECT 1470 1467 1473 1474 1475 +CONECT 1471 1466 +CONECT 1472 1467 +CONECT 1473 1470 +CONECT 1474 1470 +CONECT 1475 1470 +CONECT 1476 1468 1477 1487 +CONECT 1477 1476 1478 1480 1488 +CONECT 1478 1477 1479 1496 +CONECT 1479 1478 +CONECT 1480 1477 1481 1489 1490 +CONECT 1481 1480 1482 1483 +CONECT 1482 1481 1484 1491 +CONECT 1483 1481 1485 1492 +CONECT 1484 1482 1486 1493 +CONECT 1485 1483 1486 1494 +CONECT 1486 1484 1485 1495 +CONECT 1487 1476 +CONECT 1488 1477 +CONECT 1489 1480 +CONECT 1490 1480 +CONECT 1491 1482 +CONECT 1492 1483 +CONECT 1493 1484 +CONECT 1494 1485 +CONECT 1495 1486 +CONECT 1496 1478 1497 1505 +CONECT 1497 1496 1498 1500 1506 +CONECT 1498 1497 1499 1511 +CONECT 1499 1498 +CONECT 1500 1497 1501 1507 1508 +CONECT 1501 1500 1502 1509 1510 +CONECT 1502 1501 1503 1504 +CONECT 1503 1502 +CONECT 1504 1502 +CONECT 1505 1496 +CONECT 1506 1497 +CONECT 1507 1500 +CONECT 1508 1500 +CONECT 1509 1501 +CONECT 1510 1501 +CONECT 1511 1498 1512 1519 +CONECT 1512 1511 1513 1515 1520 +CONECT 1513 1512 1514 1530 +CONECT 1514 1513 +CONECT 1515 1512 1516 1517 1521 +CONECT 1516 1515 1518 1522 1523 +CONECT 1517 1515 1524 1525 1526 +CONECT 1518 1516 1527 1528 1529 +CONECT 1519 1511 +CONECT 1520 1512 +CONECT 1521 1515 +CONECT 1522 1516 +CONECT 1523 1516 +CONECT 1524 1517 +CONECT 1525 1517 +CONECT 1526 1517 +CONECT 1527 1518 +CONECT 1528 1518 +CONECT 1529 1518 +CONECT 1530 1513 1531 1534 +CONECT 1531 1530 1532 1535 1536 +CONECT 1532 1531 1533 1537 +CONECT 1533 1532 +CONECT 1534 1530 +CONECT 1535 1531 +CONECT 1536 1531 +CONECT 1537 1532 1538 1548 +CONECT 1538 1537 1539 1541 1549 +CONECT 1539 1538 1540 1557 +CONECT 1540 1539 +CONECT 1541 1538 1542 1550 1551 +CONECT 1542 1541 1543 1544 +CONECT 1543 1542 1545 1552 +CONECT 1544 1542 1546 1553 +CONECT 1545 1543 1547 1554 +CONECT 1546 1544 1547 1555 +CONECT 1547 1545 1546 1556 +CONECT 1548 1537 +CONECT 1549 1538 +CONECT 1550 1541 +CONECT 1551 1541 +CONECT 1552 1543 +CONECT 1553 1544 +CONECT 1554 1545 +CONECT 1555 1546 +CONECT 1556 1547 +CONECT 1557 1539 1558 1565 +CONECT 1558 1557 1559 1561 1566 +CONECT 1559 1558 1560 1574 +CONECT 1560 1559 +CONECT 1561 1558 1562 1567 1568 +CONECT 1562 1561 1563 1569 1570 +CONECT 1563 1562 1564 +CONECT 1564 1563 1571 1572 1573 +CONECT 1565 1557 +CONECT 1566 1558 +CONECT 1567 1561 +CONECT 1568 1561 +CONECT 1569 1562 +CONECT 1570 1562 +CONECT 1571 1564 +CONECT 1572 1564 +CONECT 1573 1564 +CONECT 1574 1559 1575 1585 +CONECT 1575 1574 1576 1578 1586 +CONECT 1576 1575 1577 1598 +CONECT 1577 1576 +CONECT 1578 1575 1579 1587 1588 +CONECT 1579 1578 1580 1589 1590 +CONECT 1580 1579 1581 1591 1592 +CONECT 1581 1580 1582 1593 +CONECT 1582 1581 1583 1584 +CONECT 1583 1582 1594 1595 +CONECT 1584 1582 1596 1597 +CONECT 1585 1574 +CONECT 1586 1575 +CONECT 1587 1578 +CONECT 1588 1578 +CONECT 1589 1579 +CONECT 1590 1579 +CONECT 1591 1580 +CONECT 1592 1580 +CONECT 1593 1581 +CONECT 1594 1583 +CONECT 1595 1583 +CONECT 1596 1584 +CONECT 1597 1584 +CONECT 1598 1576 1599 1603 +CONECT 1599 1598 1600 1602 1604 +CONECT 1600 1599 1601 1608 +CONECT 1601 1600 +CONECT 1602 1599 1605 1606 1607 +CONECT 1603 1598 +CONECT 1604 1599 +CONECT 1605 1602 +CONECT 1606 1602 +CONECT 1607 1602 +CONECT 1608 1600 1609 1616 +CONECT 1609 1608 1610 1612 1617 +CONECT 1610 1609 1611 1625 +CONECT 1611 1610 +CONECT 1612 1609 1613 1618 1619 +CONECT 1613 1612 1614 1620 1621 +CONECT 1614 1613 1615 +CONECT 1615 1614 1622 1623 1624 +CONECT 1616 1608 +CONECT 1617 1609 +CONECT 1618 1612 +CONECT 1619 1612 +CONECT 1620 1613 +CONECT 1621 1613 +CONECT 1622 1615 +CONECT 1623 1615 +CONECT 1624 1615 +CONECT 1625 1610 1626 1635 +CONECT 1626 1625 1627 1629 1636 +CONECT 1627 1626 1628 1642 +CONECT 1628 1627 +CONECT 1629 1626 1630 1637 1638 +CONECT 1630 1629 1631 1632 +CONECT 1631 1630 1634 1639 +CONECT 1632 1630 1633 +CONECT 1633 1632 1634 1640 +CONECT 1634 1631 1633 1641 +CONECT 1635 1625 +CONECT 1636 1626 +CONECT 1637 1629 +CONECT 1638 1629 +CONECT 1639 1631 +CONECT 1640 1633 +CONECT 1641 1634 +CONECT 1642 1627 1643 1651 +CONECT 1643 1642 1644 1646 1652 +CONECT 1644 1643 1645 1664 +CONECT 1645 1644 +CONECT 1646 1643 1647 1653 1654 +CONECT 1647 1646 1648 1655 1656 +CONECT 1648 1647 1649 1657 1658 +CONECT 1649 1648 1650 1659 1660 +CONECT 1650 1649 1661 1662 1663 +CONECT 1651 1642 +CONECT 1652 1643 +CONECT 1653 1646 +CONECT 1654 1646 +CONECT 1655 1647 +CONECT 1656 1647 +CONECT 1657 1648 +CONECT 1658 1648 +CONECT 1659 1649 +CONECT 1660 1649 +CONECT 1661 1650 +CONECT 1662 1650 +CONECT 1663 1650 +CONECT 1664 1644 1665 1670 +CONECT 1665 1664 1666 1668 1671 +CONECT 1666 1665 1667 1678 +CONECT 1667 1666 +CONECT 1668 1665 1669 1672 1673 +CONECT 1669 1668 1670 1674 1675 +CONECT 1670 1664 1669 1676 1677 +CONECT 1671 1665 +CONECT 1672 1668 +CONECT 1673 1668 +CONECT 1674 1669 +CONECT 1675 1669 +CONECT 1676 1670 +CONECT 1677 1670 +CONECT 1678 1666 1679 1685 +CONECT 1679 1678 1680 1682 1686 +CONECT 1680 1679 1681 1694 +CONECT 1681 1680 +CONECT 1682 1679 1683 1684 1687 +CONECT 1683 1682 1688 1689 1690 +CONECT 1684 1682 1691 1692 1693 +CONECT 1685 1678 +CONECT 1686 1679 +CONECT 1687 1682 +CONECT 1688 1683 +CONECT 1689 1683 +CONECT 1690 1683 +CONECT 1691 1684 +CONECT 1692 1684 +CONECT 1693 1684 +CONECT 1694 1680 1695 1702 +CONECT 1695 1694 1696 1698 1703 +CONECT 1696 1695 1697 1713 +CONECT 1697 1696 +CONECT 1698 1695 1699 1700 1704 +CONECT 1699 1698 1701 1705 1706 +CONECT 1700 1698 1707 1708 1709 +CONECT 1701 1699 1710 1711 1712 +CONECT 1702 1694 +CONECT 1703 1695 +CONECT 1704 1698 +CONECT 1705 1699 +CONECT 1706 1699 +CONECT 1707 1700 +CONECT 1708 1700 +CONECT 1709 1700 +CONECT 1710 1701 +CONECT 1711 1701 +CONECT 1712 1701 +CONECT 1713 1696 1714 1721 +CONECT 1714 1713 1715 1717 1722 +CONECT 1715 1714 1716 1732 +CONECT 1716 1715 +CONECT 1717 1714 1718 1723 1724 +CONECT 1718 1717 1719 1720 1725 +CONECT 1719 1718 1726 1727 1728 +CONECT 1720 1718 1729 1730 1731 +CONECT 1721 1713 +CONECT 1722 1714 +CONECT 1723 1717 +CONECT 1724 1717 +CONECT 1725 1718 +CONECT 1726 1719 +CONECT 1727 1719 +CONECT 1728 1719 +CONECT 1729 1720 +CONECT 1730 1720 +CONECT 1731 1720 +CONECT 1732 1715 1733 1739 +CONECT 1733 1732 1734 1736 1740 +CONECT 1734 1733 1735 1748 +CONECT 1735 1734 +CONECT 1736 1733 1737 1738 1741 +CONECT 1737 1736 1742 1743 1744 +CONECT 1738 1736 1745 1746 1747 +CONECT 1739 1732 +CONECT 1740 1733 +CONECT 1741 1736 +CONECT 1742 1737 +CONECT 1743 1737 +CONECT 1744 1737 +CONECT 1745 1738 +CONECT 1746 1738 +CONECT 1747 1738 +CONECT 1748 1734 1749 1754 +CONECT 1749 1748 1750 1752 1755 +CONECT 1750 1749 1751 1762 +CONECT 1751 1750 +CONECT 1752 1749 1753 1756 1757 +CONECT 1753 1752 1754 1758 1759 +CONECT 1754 1748 1753 1760 1761 +CONECT 1755 1749 +CONECT 1756 1752 +CONECT 1757 1752 +CONECT 1758 1753 +CONECT 1759 1753 +CONECT 1760 1754 +CONECT 1761 1754 +CONECT 1762 1750 1763 1773 +CONECT 1763 1762 1764 1766 1774 +CONECT 1764 1763 1765 1782 +CONECT 1765 1764 +CONECT 1766 1763 1767 1775 1776 +CONECT 1767 1766 1768 1769 +CONECT 1768 1767 1770 1777 +CONECT 1769 1767 1771 1778 +CONECT 1770 1768 1772 1779 +CONECT 1771 1769 1772 1780 +CONECT 1772 1770 1771 1781 +CONECT 1773 1762 +CONECT 1774 1763 +CONECT 1775 1766 +CONECT 1776 1766 +CONECT 1777 1768 +CONECT 1778 1769 +CONECT 1779 1770 +CONECT 1780 1771 +CONECT 1781 1772 +CONECT 1782 1764 1783 1789 +CONECT 1783 1782 1784 1786 1790 +CONECT 1784 1783 1785 1796 +CONECT 1785 1784 +CONECT 1786 1783 1787 1788 1791 +CONECT 1787 1786 1793 1794 1795 +CONECT 1788 1786 1792 +CONECT 1789 1782 +CONECT 1790 1783 +CONECT 1791 1786 +CONECT 1792 1788 +CONECT 1793 1787 +CONECT 1794 1787 +CONECT 1795 1787 +CONECT 1796 1784 1797 1805 +CONECT 1797 1796 1798 1800 1806 +CONECT 1798 1797 1799 1811 +CONECT 1799 1798 +CONECT 1800 1797 1801 1807 1808 +CONECT 1801 1800 1802 1809 1810 +CONECT 1802 1801 1803 1804 +CONECT 1803 1802 +CONECT 1804 1802 +CONECT 1805 1796 +CONECT 1806 1797 +CONECT 1807 1800 +CONECT 1808 1800 +CONECT 1809 1801 +CONECT 1810 1801 +CONECT 1811 1798 1812 1821 +CONECT 1812 1811 1813 1815 1822 +CONECT 1813 1812 1814 1828 +CONECT 1814 1813 +CONECT 1815 1812 1816 1823 1824 +CONECT 1816 1815 1817 1818 +CONECT 1817 1816 1820 1825 +CONECT 1818 1816 1819 +CONECT 1819 1818 1820 1826 +CONECT 1820 1817 1819 1827 +CONECT 1821 1811 +CONECT 1822 1812 +CONECT 1823 1815 +CONECT 1824 1815 +CONECT 1825 1817 +CONECT 1826 1819 +CONECT 1827 1820 +CONECT 1828 1813 1829 1834 +CONECT 1829 1828 1830 1832 1835 +CONECT 1830 1829 1831 1842 +CONECT 1831 1830 +CONECT 1832 1829 1833 1836 1837 +CONECT 1833 1832 1834 1838 1839 +CONECT 1834 1828 1833 1840 1841 +CONECT 1835 1829 +CONECT 1836 1832 +CONECT 1837 1832 +CONECT 1838 1833 +CONECT 1839 1833 +CONECT 1840 1834 +CONECT 1841 1834 +CONECT 1842 1830 1843 1851 +CONECT 1843 1842 1844 1846 1852 +CONECT 1844 1843 1845 1857 +CONECT 1845 1844 +CONECT 1846 1843 1847 1853 1854 +CONECT 1847 1846 1848 1855 1856 +CONECT 1848 1847 1849 1850 +CONECT 1849 1848 +CONECT 1850 1848 +CONECT 1851 1842 +CONECT 1852 1843 +CONECT 1853 1846 +CONECT 1854 1846 +CONECT 1855 1847 +CONECT 1856 1847 +CONECT 1857 1844 1858 1866 +CONECT 1858 1857 1859 1861 1867 +CONECT 1859 1858 1860 1879 +CONECT 1860 1859 +CONECT 1861 1858 1862 1868 1869 +CONECT 1862 1861 1863 1870 1871 +CONECT 1863 1862 1864 1872 1873 +CONECT 1864 1863 1865 1874 1875 +CONECT 1865 1864 1876 1877 1878 +CONECT 1866 1857 +CONECT 1867 1858 +CONECT 1868 1861 +CONECT 1869 1861 +CONECT 1870 1862 +CONECT 1871 1862 +CONECT 1872 1863 +CONECT 1873 1863 +CONECT 1874 1864 +CONECT 1875 1864 +CONECT 1876 1865 +CONECT 1877 1865 +CONECT 1878 1865 +CONECT 1879 1859 1880 1888 +CONECT 1880 1879 1881 1883 1889 +CONECT 1881 1880 1882 1894 +CONECT 1882 1881 +CONECT 1883 1880 1884 1890 1891 +CONECT 1884 1883 1885 1892 1893 +CONECT 1885 1884 1886 1887 +CONECT 1886 1885 +CONECT 1887 1885 +CONECT 1888 1879 +CONECT 1889 1880 +CONECT 1890 1883 +CONECT 1891 1883 +CONECT 1892 1884 +CONECT 1893 1884 +CONECT 1894 1881 1895 1903 +CONECT 1895 1894 1896 1898 1904 +CONECT 1896 1895 1897 1916 +CONECT 1897 1896 +CONECT 1898 1895 1899 1905 1906 +CONECT 1899 1898 1900 1907 1908 +CONECT 1900 1899 1901 1909 1910 +CONECT 1901 1900 1902 1911 1912 +CONECT 1902 1901 1913 1914 1915 +CONECT 1903 1894 +CONECT 1904 1895 +CONECT 1905 1898 +CONECT 1906 1898 +CONECT 1907 1899 +CONECT 1908 1899 +CONECT 1909 1900 +CONECT 1910 1900 +CONECT 1911 1901 +CONECT 1912 1901 +CONECT 1913 1902 +CONECT 1914 1902 +CONECT 1915 1902 +CONECT 1916 1896 1917 1925 +CONECT 1917 1916 1918 1920 1926 +CONECT 1918 1917 1919 1938 +CONECT 1919 1918 +CONECT 1920 1917 1921 1927 1928 +CONECT 1921 1920 1922 1929 1930 +CONECT 1922 1921 1923 1931 1932 +CONECT 1923 1922 1924 1933 1934 +CONECT 1924 1923 1935 1936 1937 +CONECT 1925 1916 +CONECT 1926 1917 +CONECT 1927 1920 +CONECT 1928 1920 +CONECT 1929 1921 +CONECT 1930 1921 +CONECT 1931 1922 +CONECT 1932 1922 +CONECT 1933 1923 +CONECT 1934 1923 +CONECT 1935 1924 +CONECT 1936 1924 +CONECT 1937 1924 +CONECT 1938 1918 1939 1946 +CONECT 1939 1938 1940 1942 1947 +CONECT 1940 1939 1941 1955 +CONECT 1941 1940 +CONECT 1942 1939 1943 1948 1949 +CONECT 1943 1942 1944 1950 1951 +CONECT 1944 1943 1945 +CONECT 1945 1944 1952 1953 1954 +CONECT 1946 1938 +CONECT 1947 1939 +CONECT 1948 1942 +CONECT 1949 1942 +CONECT 1950 1943 +CONECT 1951 1943 +CONECT 1952 1945 +CONECT 1953 1945 +CONECT 1954 1945 +CONECT 1955 1940 1956 1963 +CONECT 1956 1955 1957 1959 1964 +CONECT 1957 1956 1958 1969 +CONECT 1958 1957 +CONECT 1959 1956 1960 1965 1966 +CONECT 1960 1959 1961 1962 +CONECT 1961 1960 1967 1968 +CONECT 1962 1960 +CONECT 1963 1955 +CONECT 1964 1956 +CONECT 1965 1959 +CONECT 1966 1959 +CONECT 1967 1961 +CONECT 1968 1961 +CONECT 1969 1957 1970 1977 +CONECT 1970 1969 1971 1973 1978 +CONECT 1971 1970 1972 1988 +CONECT 1972 1971 +CONECT 1973 1970 1974 1979 1980 +CONECT 1974 1973 1975 1976 1981 +CONECT 1975 1974 1982 1983 1984 +CONECT 1976 1974 1985 1986 1987 +CONECT 1977 1969 +CONECT 1978 1970 +CONECT 1979 1973 +CONECT 1980 1973 +CONECT 1981 1974 +CONECT 1982 1975 +CONECT 1983 1975 +CONECT 1984 1975 +CONECT 1985 1976 +CONECT 1986 1976 +CONECT 1987 1976 +CONECT 1988 1971 1989 1996 +CONECT 1989 1988 1990 1992 1997 +CONECT 1990 1989 1991 2005 +CONECT 1991 1990 +CONECT 1992 1989 1993 1998 1999 +CONECT 1993 1992 1994 2000 2001 +CONECT 1994 1993 1995 +CONECT 1995 1994 2002 2003 2004 +CONECT 1996 1988 +CONECT 1997 1989 +CONECT 1998 1992 +CONECT 1999 1992 +CONECT 2000 1993 +CONECT 2001 1993 +CONECT 2002 1995 +CONECT 2003 1995 +CONECT 2004 1995 +CONECT 2005 1990 2006 2013 +CONECT 2006 2005 2007 2009 2014 +CONECT 2007 2006 2008 2024 +CONECT 2008 2007 +CONECT 2009 2006 2010 2011 2015 +CONECT 2010 2009 2012 2016 2017 +CONECT 2011 2009 2018 2019 2020 +CONECT 2012 2010 2021 2022 2023 +CONECT 2013 2005 +CONECT 2014 2006 +CONECT 2015 2009 +CONECT 2016 2010 +CONECT 2017 2010 +CONECT 2018 2011 +CONECT 2019 2011 +CONECT 2020 2011 +CONECT 2021 2012 +CONECT 2022 2012 +CONECT 2023 2012 +CONECT 2024 2007 2025 2029 +CONECT 2025 2024 2026 2028 2030 +CONECT 2026 2025 2027 2034 +CONECT 2027 2026 +CONECT 2028 2025 2031 2032 2033 +CONECT 2029 2024 +CONECT 2030 2025 +CONECT 2031 2028 +CONECT 2032 2028 +CONECT 2033 2028 +CONECT 2034 2026 2035 2043 +CONECT 2035 2034 2036 2038 2044 +CONECT 2036 2035 2037 2051 +CONECT 2037 2036 +CONECT 2038 2035 2039 2045 2046 +CONECT 2039 2038 2040 2047 2048 +CONECT 2040 2039 2041 2042 +CONECT 2041 2040 2049 2050 +CONECT 2042 2040 +CONECT 2043 2034 +CONECT 2044 2035 +CONECT 2045 2038 +CONECT 2046 2038 +CONECT 2047 2039 +CONECT 2048 2039 +CONECT 2049 2041 +CONECT 2050 2041 +CONECT 2051 2036 2052 2055 +CONECT 2052 2051 2053 2056 2057 +CONECT 2053 2052 2054 2058 +CONECT 2054 2053 +CONECT 2055 2051 +CONECT 2056 2052 +CONECT 2057 2052 +CONECT 2058 2053 2059 2065 +CONECT 2059 2058 2060 2062 2066 +CONECT 2060 2059 2061 2074 +CONECT 2061 2060 +CONECT 2062 2059 2063 2064 2067 +CONECT 2063 2062 2068 2069 2070 +CONECT 2064 2062 2071 2072 2073 +CONECT 2065 2058 +CONECT 2066 2059 +CONECT 2067 2062 +CONECT 2068 2063 +CONECT 2069 2063 +CONECT 2070 2063 +CONECT 2071 2064 +CONECT 2072 2064 +CONECT 2073 2064 +CONECT 2074 2060 2075 2081 +CONECT 2075 2074 2076 2078 2082 +CONECT 2076 2075 2077 2088 +CONECT 2077 2076 +CONECT 2078 2075 2079 2080 2083 +CONECT 2079 2078 2085 2086 2087 +CONECT 2080 2078 2084 +CONECT 2081 2074 +CONECT 2082 2075 +CONECT 2083 2078 +CONECT 2084 2080 +CONECT 2085 2079 +CONECT 2086 2079 +CONECT 2087 2079 +CONECT 2088 2076 2089 2095 +CONECT 2089 2088 2090 2092 2096 +CONECT 2090 2089 2091 2102 +CONECT 2091 2090 +CONECT 2092 2089 2093 2094 2097 +CONECT 2093 2092 2099 2100 2101 +CONECT 2094 2092 2098 +CONECT 2095 2088 +CONECT 2096 2089 +CONECT 2097 2092 +CONECT 2098 2094 +CONECT 2099 2093 +CONECT 2100 2093 +CONECT 2101 2093 +CONECT 2102 2090 2103 2110 +CONECT 2103 2102 2104 2106 2111 +CONECT 2104 2103 2105 2121 +CONECT 2105 2104 +CONECT 2106 2103 2107 2108 2112 +CONECT 2107 2106 2109 2113 2114 +CONECT 2108 2106 2115 2116 2117 +CONECT 2109 2107 2118 2119 2120 +CONECT 2110 2102 +CONECT 2111 2103 +CONECT 2112 2106 +CONECT 2113 2107 +CONECT 2114 2107 +CONECT 2115 2108 +CONECT 2116 2108 +CONECT 2117 2108 +CONECT 2118 2109 +CONECT 2119 2109 +CONECT 2120 2109 +CONECT 2121 2104 2122 2129 +CONECT 2122 2121 2123 2125 2130 +CONECT 2123 2122 2124 2140 +CONECT 2124 2123 +CONECT 2125 2122 2126 2127 2131 +CONECT 2126 2125 2128 2132 2133 +CONECT 2127 2125 2134 2135 2136 +CONECT 2128 2126 2137 2138 2139 +CONECT 2129 2121 +CONECT 2130 2122 +CONECT 2131 2125 +CONECT 2132 2126 +CONECT 2133 2126 +CONECT 2134 2127 +CONECT 2135 2127 +CONECT 2136 2127 +CONECT 2137 2128 +CONECT 2138 2128 +CONECT 2139 2128 +CONECT 2140 2123 2141 2148 +CONECT 2141 2140 2142 2144 2149 +CONECT 2142 2141 2143 2152 +CONECT 2143 2142 +CONECT 2144 2141 2145 2150 2151 +CONECT 2145 2144 2146 2147 +CONECT 2146 2145 +CONECT 2147 2145 +CONECT 2148 2140 +CONECT 2149 2141 +CONECT 2150 2144 +CONECT 2151 2144 +CONECT 2152 2142 2153 2156 +CONECT 2153 2152 2154 2157 2158 +CONECT 2154 2153 2155 2159 +CONECT 2155 2154 +CONECT 2156 2152 +CONECT 2157 2153 +CONECT 2158 2153 +CONECT 2159 2154 2160 2167 +CONECT 2160 2159 2161 2163 2168 +CONECT 2161 2160 2162 2173 +CONECT 2162 2161 +CONECT 2163 2160 2164 2169 2170 +CONECT 2164 2163 2165 2166 +CONECT 2165 2164 2171 2172 +CONECT 2166 2164 +CONECT 2167 2159 +CONECT 2168 2160 +CONECT 2169 2163 +CONECT 2170 2163 +CONECT 2171 2165 +CONECT 2172 2165 +CONECT 2173 2161 2174 2180 +CONECT 2174 2173 2175 2177 2181 +CONECT 2175 2174 2176 2187 +CONECT 2176 2175 +CONECT 2177 2174 2178 2179 2182 +CONECT 2178 2177 2184 2185 2186 +CONECT 2179 2177 2183 +CONECT 2180 2173 +CONECT 2181 2174 +CONECT 2182 2177 +CONECT 2183 2179 +CONECT 2184 2178 +CONECT 2185 2178 +CONECT 2186 2178 +CONECT 2187 2175 2188 2196 +CONECT 2188 2187 2189 2191 2197 +CONECT 2189 2188 2190 2202 +CONECT 2190 2189 +CONECT 2191 2188 2192 2198 2199 +CONECT 2192 2191 2193 2200 2201 +CONECT 2193 2192 2194 2195 +CONECT 2194 2193 +CONECT 2195 2193 +CONECT 2196 2187 +CONECT 2197 2188 +CONECT 2198 2191 +CONECT 2199 2191 +CONECT 2200 2192 +CONECT 2201 2192 +CONECT 2202 2189 2203 2213 +CONECT 2203 2202 2204 2206 2214 +CONECT 2204 2203 2205 2222 +CONECT 2205 2204 +CONECT 2206 2203 2207 2215 2216 +CONECT 2207 2206 2208 2209 +CONECT 2208 2207 2210 2217 +CONECT 2209 2207 2211 2218 +CONECT 2210 2208 2212 2219 +CONECT 2211 2209 2212 2220 +CONECT 2212 2210 2211 2221 +CONECT 2213 2202 +CONECT 2214 2203 +CONECT 2215 2206 +CONECT 2216 2206 +CONECT 2217 2208 +CONECT 2218 2209 +CONECT 2219 2210 +CONECT 2220 2211 +CONECT 2221 2212 +CONECT 2222 2204 2223 2231 +CONECT 2223 2222 2224 2226 2232 +CONECT 2224 2223 2225 2237 +CONECT 2225 2224 +CONECT 2226 2223 2227 2233 2234 +CONECT 2227 2226 2228 2235 2236 +CONECT 2228 2227 2229 2230 +CONECT 2229 2228 +CONECT 2230 2228 +CONECT 2231 2222 +CONECT 2232 2223 +CONECT 2233 2226 +CONECT 2234 2226 +CONECT 2235 2227 +CONECT 2236 2227 +CONECT 2237 2224 2238 2246 +CONECT 2238 2237 2239 2241 2247 +CONECT 2239 2238 2240 2259 +CONECT 2240 2239 +CONECT 2241 2238 2242 2248 2249 +CONECT 2242 2241 2243 2250 2251 +CONECT 2243 2242 2244 2252 2253 +CONECT 2244 2243 2245 2254 2255 +CONECT 2245 2244 2256 2257 2258 +CONECT 2246 2237 +CONECT 2247 2238 +CONECT 2248 2241 +CONECT 2249 2241 +CONECT 2250 2242 +CONECT 2251 2242 +CONECT 2252 2243 +CONECT 2253 2243 +CONECT 2254 2244 +CONECT 2255 2244 +CONECT 2256 2245 +CONECT 2257 2245 +CONECT 2258 2245 +CONECT 2259 2239 2260 2267 +CONECT 2260 2259 2261 2263 2268 +CONECT 2261 2260 2262 2278 +CONECT 2262 2261 +CONECT 2263 2260 2264 2269 2270 +CONECT 2264 2263 2265 2266 2271 +CONECT 2265 2264 2272 2273 2274 +CONECT 2266 2264 2275 2276 2277 +CONECT 2267 2259 +CONECT 2268 2260 +CONECT 2269 2263 +CONECT 2270 2263 +CONECT 2271 2264 +CONECT 2272 2265 +CONECT 2273 2265 +CONECT 2274 2265 +CONECT 2275 2266 +CONECT 2276 2266 +CONECT 2277 2266 +CONECT 2278 2261 2279 2283 +CONECT 2279 2278 2280 2282 2284 +CONECT 2280 2279 2281 2288 +CONECT 2281 2280 +CONECT 2282 2279 2285 2286 2287 +CONECT 2283 2278 +CONECT 2284 2279 +CONECT 2285 2282 +CONECT 2286 2282 +CONECT 2287 2282 +CONECT 2288 2280 2289 2296 +CONECT 2289 2288 2290 2292 2297 +CONECT 2290 2289 2291 2300 +CONECT 2291 2290 +CONECT 2292 2289 2293 2298 2299 +CONECT 2293 2292 2294 2295 +CONECT 2294 2293 +CONECT 2295 2293 +CONECT 2296 2288 +CONECT 2297 2289 +CONECT 2298 2292 +CONECT 2299 2292 +CONECT 2300 2290 2301 2312 +CONECT 2301 2300 2302 2304 2313 +CONECT 2302 2301 2303 2321 +CONECT 2303 2302 +CONECT 2304 2301 2305 2314 2315 +CONECT 2305 2304 2306 2307 +CONECT 2306 2305 2308 2316 +CONECT 2307 2305 2309 2317 +CONECT 2308 2306 2310 2318 +CONECT 2309 2307 2310 2319 +CONECT 2310 2308 2309 2311 +CONECT 2311 2310 2320 +CONECT 2312 2300 +CONECT 2313 2301 +CONECT 2314 2304 +CONECT 2315 2304 +CONECT 2316 2306 +CONECT 2317 2307 +CONECT 2318 2308 +CONECT 2319 2309 +CONECT 2320 2311 +CONECT 2321 2302 2322 2329 +CONECT 2322 2321 2323 2325 2330 +CONECT 2323 2322 2324 2335 +CONECT 2324 2323 +CONECT 2325 2322 2326 2331 2332 +CONECT 2326 2325 2327 2328 +CONECT 2327 2326 2333 2334 +CONECT 2328 2326 +CONECT 2329 2321 +CONECT 2330 2322 +CONECT 2331 2325 +CONECT 2332 2325 +CONECT 2333 2327 +CONECT 2334 2327 +CONECT 2335 2323 2336 2346 +CONECT 2336 2335 2337 2339 2347 +CONECT 2337 2336 2338 2355 +CONECT 2338 2337 +CONECT 2339 2336 2340 2348 2349 +CONECT 2340 2339 2341 2342 +CONECT 2341 2340 2343 2350 +CONECT 2342 2340 2344 2351 +CONECT 2343 2341 2345 2352 +CONECT 2344 2342 2345 2353 +CONECT 2345 2343 2344 2354 +CONECT 2346 2335 +CONECT 2347 2336 +CONECT 2348 2339 +CONECT 2349 2339 +CONECT 2350 2341 +CONECT 2351 2342 +CONECT 2352 2343 +CONECT 2353 2344 +CONECT 2354 2345 +CONECT 2355 2337 2356 2363 +CONECT 2356 2355 2357 2359 2364 +CONECT 2357 2356 2358 2369 +CONECT 2358 2357 +CONECT 2359 2356 2360 2365 2366 +CONECT 2360 2359 2361 2362 +CONECT 2361 2360 2367 2368 +CONECT 2362 2360 +CONECT 2363 2355 +CONECT 2364 2356 +CONECT 2365 2359 +CONECT 2366 2359 +CONECT 2367 2361 +CONECT 2368 2361 +CONECT 2369 2357 2370 2378 +CONECT 2370 2369 2371 2373 2379 +CONECT 2371 2370 2372 2384 +CONECT 2372 2371 +CONECT 2373 2370 2374 2380 2381 +CONECT 2374 2373 2375 2382 2383 +CONECT 2375 2374 2376 2377 +CONECT 2376 2375 +CONECT 2377 2375 +CONECT 2378 2369 +CONECT 2379 2370 +CONECT 2380 2373 +CONECT 2381 2373 +CONECT 2382 2374 +CONECT 2383 2374 +CONECT 2384 2371 2385 2390 +CONECT 2385 2384 2386 2388 2391 +CONECT 2386 2385 2387 2395 +CONECT 2387 2386 +CONECT 2388 2385 2389 2392 2393 +CONECT 2389 2388 2394 +CONECT 2390 2384 +CONECT 2391 2385 +CONECT 2392 2388 +CONECT 2393 2388 +CONECT 2394 2389 +CONECT 2395 2386 2396 2401 +CONECT 2396 2395 2397 2399 2402 +CONECT 2397 2396 2398 2409 +CONECT 2398 2397 +CONECT 2399 2396 2400 2403 2404 +CONECT 2400 2399 2401 2405 2406 +CONECT 2401 2395 2400 2407 2408 +CONECT 2402 2396 +CONECT 2403 2399 +CONECT 2404 2399 +CONECT 2405 2400 +CONECT 2406 2400 +CONECT 2407 2401 +CONECT 2408 2401 +CONECT 2409 2397 2410 2415 +CONECT 2410 2409 2411 2413 2416 +CONECT 2411 2410 2412 2420 +CONECT 2412 2411 +CONECT 2413 2410 2414 2417 2418 +CONECT 2414 2413 2419 +CONECT 2415 2409 +CONECT 2416 2410 +CONECT 2417 2413 +CONECT 2418 2413 +CONECT 2419 2414 +CONECT 2420 2411 2421 2428 +CONECT 2421 2420 2422 2424 2429 +CONECT 2422 2421 2423 2434 +CONECT 2423 2422 +CONECT 2424 2421 2425 2430 2431 +CONECT 2425 2424 2426 2427 +CONECT 2426 2425 2432 2433 +CONECT 2427 2425 +CONECT 2428 2420 +CONECT 2429 2421 +CONECT 2430 2424 +CONECT 2431 2424 +CONECT 2432 2426 +CONECT 2433 2426 +CONECT 2434 2422 2435 2440 +CONECT 2435 2434 2436 2438 2441 +CONECT 2436 2435 2437 2448 +CONECT 2437 2436 +CONECT 2438 2435 2439 2442 2443 +CONECT 2439 2438 2440 2444 2445 +CONECT 2440 2434 2439 2446 2447 +CONECT 2441 2435 +CONECT 2442 2438 +CONECT 2443 2438 +CONECT 2444 2439 +CONECT 2445 2439 +CONECT 2446 2440 +CONECT 2447 2440 +CONECT 2448 2436 2449 2455 +CONECT 2449 2448 2450 2452 2456 +CONECT 2450 2449 2451 2464 +CONECT 2451 2450 +CONECT 2452 2449 2453 2454 2457 +CONECT 2453 2452 2458 2459 2460 +CONECT 2454 2452 2461 2462 2463 +CONECT 2455 2448 +CONECT 2456 2449 +CONECT 2457 2452 +CONECT 2458 2453 +CONECT 2459 2453 +CONECT 2460 2453 +CONECT 2461 2454 +CONECT 2462 2454 +CONECT 2463 2454 +CONECT 2464 2450 2465 2475 +CONECT 2465 2464 2466 2468 2476 +CONECT 2466 2465 2467 2488 +CONECT 2467 2466 +CONECT 2468 2465 2469 2477 2478 +CONECT 2469 2468 2470 2479 2480 +CONECT 2470 2469 2471 2481 2482 +CONECT 2471 2470 2472 2483 +CONECT 2472 2471 2473 2474 +CONECT 2473 2472 2484 2485 +CONECT 2474 2472 2486 2487 +CONECT 2475 2464 +CONECT 2476 2465 +CONECT 2477 2468 +CONECT 2478 2468 +CONECT 2479 2469 +CONECT 2480 2469 +CONECT 2481 2470 +CONECT 2482 2470 +CONECT 2483 2471 +CONECT 2484 2473 +CONECT 2485 2473 +CONECT 2486 2474 +CONECT 2487 2474 +CONECT 2488 2466 2489 2492 +CONECT 2489 2488 2490 2493 2494 +CONECT 2490 2489 2491 2495 +CONECT 2491 2490 +CONECT 2492 2488 +CONECT 2493 2489 +CONECT 2494 2489 +CONECT 2495 2490 2496 2507 +CONECT 2496 2495 2497 2499 2508 +CONECT 2497 2496 2498 2516 +CONECT 2498 2497 +CONECT 2499 2496 2500 2509 2510 +CONECT 2500 2499 2501 2502 +CONECT 2501 2500 2503 2511 +CONECT 2502 2500 2504 2512 +CONECT 2503 2501 2505 2513 +CONECT 2504 2502 2505 2514 +CONECT 2505 2503 2504 2506 +CONECT 2506 2505 2515 +CONECT 2507 2495 +CONECT 2508 2496 +CONECT 2509 2499 +CONECT 2510 2499 +CONECT 2511 2501 +CONECT 2512 2502 +CONECT 2513 2503 +CONECT 2514 2504 +CONECT 2515 2506 +CONECT 2516 2497 2517 2520 +CONECT 2517 2516 2518 2521 2522 +CONECT 2518 2517 2519 2523 +CONECT 2519 2518 +CONECT 2520 2516 +CONECT 2521 2517 +CONECT 2522 2517 +CONECT 2523 2518 2524 2531 +CONECT 2524 2523 2525 2527 2532 +CONECT 2525 2524 2526 2542 +CONECT 2526 2525 +CONECT 2527 2524 2528 2529 2533 +CONECT 2528 2527 2530 2534 2535 +CONECT 2529 2527 2536 2537 2538 +CONECT 2530 2528 2539 2540 2541 +CONECT 2531 2523 +CONECT 2532 2524 +CONECT 2533 2527 +CONECT 2534 2528 +CONECT 2535 2528 +CONECT 2536 2529 +CONECT 2537 2529 +CONECT 2538 2529 +CONECT 2539 2530 +CONECT 2540 2530 +CONECT 2541 2530 +CONECT 2542 2525 2543 2555 +CONECT 2543 2542 2544 2546 2556 +CONECT 2544 2543 2545 2554 +CONECT 2545 2544 +CONECT 2546 2543 2547 2557 2558 +CONECT 2547 2546 2548 2549 +CONECT 2548 2547 2550 2559 +CONECT 2549 2547 2551 2560 +CONECT 2550 2548 2561 2552 +CONECT 2551 2549 2562 2552 +CONECT 2552 2550 2551 2553 +CONECT 2553 2552 2563 +CONECT 2554 2544 +CONECT 2555 2542 +CONECT 2556 2543 +CONECT 2557 2546 +CONECT 2558 2546 +CONECT 2559 2548 +CONECT 2560 2549 +CONECT 2561 2550 +CONECT 2562 2551 +CONECT 2563 2553 +CONECT 2564 2565 2580 2581 2582 +CONECT 2565 2564 2566 2568 2572 +CONECT 2566 2565 2567 2583 +CONECT 2567 2566 +CONECT 2568 2565 2569 2573 2574 +CONECT 2569 2568 2570 2575 2576 +CONECT 2570 2569 2571 +CONECT 2571 2570 2577 2578 2579 +CONECT 2572 2565 +CONECT 2573 2568 +CONECT 2574 2568 +CONECT 2575 2569 +CONECT 2576 2569 +CONECT 2577 2571 +CONECT 2578 2571 +CONECT 2579 2571 +CONECT 2580 2564 +CONECT 2581 2564 +CONECT 2582 2564 +CONECT 2583 2566 2584 2592 +CONECT 2584 2583 2585 2587 2593 +CONECT 2585 2584 2586 2605 +CONECT 2586 2585 +CONECT 2587 2584 2588 2594 2595 +CONECT 2588 2587 2589 2596 2597 +CONECT 2589 2588 2590 2598 2599 +CONECT 2590 2589 2591 2600 2601 +CONECT 2591 2590 2602 2603 2604 +CONECT 2592 2583 +CONECT 2593 2584 +CONECT 2594 2587 +CONECT 2595 2587 +CONECT 2596 2588 +CONECT 2597 2588 +CONECT 2598 2589 +CONECT 2599 2589 +CONECT 2600 2590 +CONECT 2601 2590 +CONECT 2602 2591 +CONECT 2603 2591 +CONECT 2604 2591 +CONECT 2605 2585 2606 2610 +CONECT 2606 2605 2607 2609 2611 +CONECT 2607 2606 2608 2615 +CONECT 2608 2607 +CONECT 2609 2606 2612 2613 2614 +CONECT 2610 2605 +CONECT 2611 2606 +CONECT 2612 2609 +CONECT 2613 2609 +CONECT 2614 2609 +CONECT 2615 2607 2616 2622 +CONECT 2616 2615 2617 2619 2623 +CONECT 2617 2616 2618 2631 +CONECT 2618 2617 +CONECT 2619 2616 2620 2621 2624 +CONECT 2620 2619 2625 2626 2627 +CONECT 2621 2619 2628 2629 2630 +CONECT 2622 2615 +CONECT 2623 2616 +CONECT 2624 2619 +CONECT 2625 2620 +CONECT 2626 2620 +CONECT 2627 2620 +CONECT 2628 2621 +CONECT 2629 2621 +CONECT 2630 2621 +CONECT 2631 2617 2632 2638 +CONECT 2632 2631 2633 2635 2639 +CONECT 2633 2632 2634 2647 +CONECT 2634 2633 +CONECT 2635 2632 2636 2637 2640 +CONECT 2636 2635 2641 2642 2643 +CONECT 2637 2635 2644 2645 2646 +CONECT 2638 2631 +CONECT 2639 2632 +CONECT 2640 2635 +CONECT 2641 2636 +CONECT 2642 2636 +CONECT 2643 2636 +CONECT 2644 2637 +CONECT 2645 2637 +CONECT 2646 2637 +CONECT 2647 2633 2648 2653 +CONECT 2648 2647 2649 2651 2654 +CONECT 2649 2648 2650 2661 +CONECT 2650 2649 +CONECT 2651 2648 2652 2655 2656 +CONECT 2652 2651 2653 2657 2658 +CONECT 2653 2647 2652 2659 2660 +CONECT 2654 2648 +CONECT 2655 2651 +CONECT 2656 2651 +CONECT 2657 2652 +CONECT 2658 2652 +CONECT 2659 2653 +CONECT 2660 2653 +CONECT 2661 2649 2662 2668 +CONECT 2662 2661 2663 2665 2669 +CONECT 2663 2662 2664 2675 +CONECT 2664 2663 +CONECT 2665 2662 2666 2667 2670 +CONECT 2666 2665 2672 2673 2674 +CONECT 2667 2665 2671 +CONECT 2668 2661 +CONECT 2669 2662 +CONECT 2670 2665 +CONECT 2671 2667 +CONECT 2672 2666 +CONECT 2673 2666 +CONECT 2674 2666 +CONECT 2675 2663 2676 2679 +CONECT 2676 2675 2677 2680 2681 +CONECT 2677 2676 2678 2682 +CONECT 2678 2677 +CONECT 2679 2675 +CONECT 2680 2676 +CONECT 2681 2676 +CONECT 2682 2677 2683 2691 +CONECT 2683 2682 2684 2686 2692 +CONECT 2684 2683 2685 2704 +CONECT 2685 2684 +CONECT 2686 2683 2687 2693 2694 +CONECT 2687 2686 2688 2695 2696 +CONECT 2688 2687 2689 2697 2698 +CONECT 2689 2688 2690 2699 2700 +CONECT 2690 2689 2701 2702 2703 +CONECT 2691 2682 +CONECT 2692 2683 +CONECT 2693 2686 +CONECT 2694 2686 +CONECT 2695 2687 +CONECT 2696 2687 +CONECT 2697 2688 +CONECT 2698 2688 +CONECT 2699 2689 +CONECT 2700 2689 +CONECT 2701 2690 +CONECT 2702 2690 +CONECT 2703 2690 +CONECT 2704 2684 2705 2712 +CONECT 2705 2704 2706 2708 2713 +CONECT 2706 2705 2707 2723 +CONECT 2707 2706 +CONECT 2708 2705 2709 2710 2714 +CONECT 2709 2708 2711 2715 2716 +CONECT 2710 2708 2717 2718 2719 +CONECT 2711 2709 2720 2721 2722 +CONECT 2712 2704 +CONECT 2713 2705 +CONECT 2714 2708 +CONECT 2715 2709 +CONECT 2716 2709 +CONECT 2717 2710 +CONECT 2718 2710 +CONECT 2719 2710 +CONECT 2720 2711 +CONECT 2721 2711 +CONECT 2722 2711 +CONECT 2723 2706 2724 2735 +CONECT 2724 2723 2725 2727 2736 +CONECT 2725 2724 2726 2744 +CONECT 2726 2725 +CONECT 2727 2724 2728 2737 2738 +CONECT 2728 2727 2729 2730 +CONECT 2729 2728 2731 2739 +CONECT 2730 2728 2732 2740 +CONECT 2731 2729 2733 2741 +CONECT 2732 2730 2733 2742 +CONECT 2733 2731 2732 2734 +CONECT 2734 2733 2743 +CONECT 2735 2723 +CONECT 2736 2724 +CONECT 2737 2727 +CONECT 2738 2727 +CONECT 2739 2729 +CONECT 2740 2730 +CONECT 2741 2731 +CONECT 2742 2732 +CONECT 2743 2734 +CONECT 2744 2725 2745 2752 +CONECT 2745 2744 2746 2748 2753 +CONECT 2746 2745 2747 2763 +CONECT 2747 2746 +CONECT 2748 2745 2749 2754 2755 +CONECT 2749 2748 2750 2751 2756 +CONECT 2750 2749 2757 2758 2759 +CONECT 2751 2749 2760 2761 2762 +CONECT 2752 2744 +CONECT 2753 2745 +CONECT 2754 2748 +CONECT 2755 2748 +CONECT 2756 2749 +CONECT 2757 2750 +CONECT 2758 2750 +CONECT 2759 2750 +CONECT 2760 2751 +CONECT 2761 2751 +CONECT 2762 2751 +CONECT 2763 2746 2764 2767 +CONECT 2764 2763 2765 2768 2769 +CONECT 2765 2764 2766 2770 +CONECT 2766 2765 +CONECT 2767 2763 +CONECT 2768 2764 +CONECT 2769 2764 +CONECT 2770 2765 2771 2776 +CONECT 2771 2770 2772 2774 2777 +CONECT 2772 2771 2773 2781 +CONECT 2773 2772 +CONECT 2774 2771 2775 2778 2779 +CONECT 2775 2774 2780 +CONECT 2776 2770 +CONECT 2777 2771 +CONECT 2778 2774 +CONECT 2779 2774 +CONECT 2780 2775 +CONECT 2781 2772 2782 2787 +CONECT 2782 2781 2783 2785 2788 +CONECT 2783 2782 2784 2795 +CONECT 2784 2783 +CONECT 2785 2782 2786 2789 2790 +CONECT 2786 2785 2787 2791 2792 +CONECT 2787 2781 2786 2793 2794 +CONECT 2788 2782 +CONECT 2789 2785 +CONECT 2790 2785 +CONECT 2791 2786 +CONECT 2792 2786 +CONECT 2793 2787 +CONECT 2794 2787 +CONECT 2795 2783 2796 2806 +CONECT 2796 2795 2797 2799 2807 +CONECT 2797 2796 2798 2815 +CONECT 2798 2797 +CONECT 2799 2796 2800 2808 2809 +CONECT 2800 2799 2801 2802 +CONECT 2801 2800 2803 2810 +CONECT 2802 2800 2804 2811 +CONECT 2803 2801 2805 2812 +CONECT 2804 2802 2805 2813 +CONECT 2805 2803 2804 2814 +CONECT 2806 2795 +CONECT 2807 2796 +CONECT 2808 2799 +CONECT 2809 2799 +CONECT 2810 2801 +CONECT 2811 2802 +CONECT 2812 2803 +CONECT 2813 2804 +CONECT 2814 2805 +CONECT 2815 2797 2816 2827 +CONECT 2816 2815 2817 2819 2828 +CONECT 2817 2816 2818 2836 +CONECT 2818 2817 +CONECT 2819 2816 2820 2829 2830 +CONECT 2820 2819 2821 2822 +CONECT 2821 2820 2823 2831 +CONECT 2822 2820 2824 2832 +CONECT 2823 2821 2825 2833 +CONECT 2824 2822 2825 2834 +CONECT 2825 2823 2824 2826 +CONECT 2826 2825 2835 +CONECT 2827 2815 +CONECT 2828 2816 +CONECT 2829 2819 +CONECT 2830 2819 +CONECT 2831 2821 +CONECT 2832 2822 +CONECT 2833 2823 +CONECT 2834 2824 +CONECT 2835 2826 +CONECT 2836 2817 2837 2842 +CONECT 2837 2836 2838 2840 2843 +CONECT 2838 2837 2839 2847 +CONECT 2839 2838 +CONECT 2840 2837 2841 2844 2845 +CONECT 2841 2840 2846 +CONECT 2842 2836 +CONECT 2843 2837 +CONECT 2844 2840 +CONECT 2845 2840 +CONECT 2846 2841 +CONECT 2847 2838 2848 2855 +CONECT 2848 2847 2849 2851 2856 +CONECT 2849 2848 2850 2859 +CONECT 2850 2849 +CONECT 2851 2848 2852 2857 2858 +CONECT 2852 2851 2853 2854 +CONECT 2853 2852 +CONECT 2854 2852 +CONECT 2855 2847 +CONECT 2856 2848 +CONECT 2857 2851 +CONECT 2858 2851 +CONECT 2859 2849 2860 2864 +CONECT 2860 2859 2861 2863 2865 +CONECT 2861 2860 2862 2869 +CONECT 2862 2861 +CONECT 2863 2860 2866 2867 2868 +CONECT 2864 2859 +CONECT 2865 2860 +CONECT 2866 2863 +CONECT 2867 2863 +CONECT 2868 2863 +CONECT 2869 2861 2870 2878 +CONECT 2870 2869 2871 2873 2879 +CONECT 2871 2870 2872 2886 +CONECT 2872 2871 +CONECT 2873 2870 2874 2880 2881 +CONECT 2874 2873 2875 2882 2883 +CONECT 2875 2874 2876 2877 +CONECT 2876 2875 2884 2885 +CONECT 2877 2875 +CONECT 2878 2869 +CONECT 2879 2870 +CONECT 2880 2873 +CONECT 2881 2873 +CONECT 2882 2874 +CONECT 2883 2874 +CONECT 2884 2876 +CONECT 2885 2876 +CONECT 2886 2871 2887 2897 +CONECT 2887 2886 2888 2890 2898 +CONECT 2888 2887 2889 2910 +CONECT 2889 2888 +CONECT 2890 2887 2891 2899 2900 +CONECT 2891 2890 2892 2901 2902 +CONECT 2892 2891 2893 2903 2904 +CONECT 2893 2892 2894 2905 +CONECT 2894 2893 2895 2896 +CONECT 2895 2894 2906 2907 +CONECT 2896 2894 2908 2909 +CONECT 2897 2886 +CONECT 2898 2887 +CONECT 2899 2890 +CONECT 2900 2890 +CONECT 2901 2891 +CONECT 2902 2891 +CONECT 2903 2892 +CONECT 2904 2892 +CONECT 2905 2893 +CONECT 2906 2895 +CONECT 2907 2895 +CONECT 2908 2896 +CONECT 2909 2896 +CONECT 2910 2888 2911 2919 +CONECT 2911 2910 2912 2914 2920 +CONECT 2912 2911 2913 2925 +CONECT 2913 2912 +CONECT 2914 2911 2915 2921 2922 +CONECT 2915 2914 2916 2923 2924 +CONECT 2916 2915 2917 2918 +CONECT 2917 2916 +CONECT 2918 2916 +CONECT 2919 2910 +CONECT 2920 2911 +CONECT 2921 2914 +CONECT 2922 2914 +CONECT 2923 2915 +CONECT 2924 2915 +CONECT 2925 2912 2926 2936 +CONECT 2926 2925 2927 2929 2937 +CONECT 2927 2926 2928 2949 +CONECT 2928 2927 +CONECT 2929 2926 2930 2938 2939 +CONECT 2930 2929 2931 2940 2941 +CONECT 2931 2930 2932 2942 2943 +CONECT 2932 2931 2933 2944 +CONECT 2933 2932 2934 2935 +CONECT 2934 2933 2945 2946 +CONECT 2935 2933 2947 2948 +CONECT 2936 2925 +CONECT 2937 2926 +CONECT 2938 2929 +CONECT 2939 2929 +CONECT 2940 2930 +CONECT 2941 2930 +CONECT 2942 2931 +CONECT 2943 2931 +CONECT 2944 2932 +CONECT 2945 2934 +CONECT 2946 2934 +CONECT 2947 2935 +CONECT 2948 2935 +CONECT 2949 2927 2950 2954 +CONECT 2950 2949 2951 2953 2955 +CONECT 2951 2950 2952 2959 +CONECT 2952 2951 +CONECT 2953 2950 2956 2957 2958 +CONECT 2954 2949 +CONECT 2955 2950 +CONECT 2956 2953 +CONECT 2957 2953 +CONECT 2958 2953 +CONECT 2959 2951 2960 2964 +CONECT 2960 2959 2961 2963 2965 +CONECT 2961 2960 2962 2969 +CONECT 2962 2961 +CONECT 2963 2960 2966 2967 2968 +CONECT 2964 2959 +CONECT 2965 2960 +CONECT 2966 2963 +CONECT 2967 2963 +CONECT 2968 2963 +CONECT 2969 2961 2970 2978 +CONECT 2970 2969 2971 2973 2979 +CONECT 2971 2970 2972 2991 +CONECT 2972 2971 +CONECT 2973 2970 2974 2980 2981 +CONECT 2974 2973 2975 2982 2983 +CONECT 2975 2974 2976 2984 2985 +CONECT 2976 2975 2977 2986 2987 +CONECT 2977 2976 2988 2989 2990 +CONECT 2978 2969 +CONECT 2979 2970 +CONECT 2980 2973 +CONECT 2981 2973 +CONECT 2982 2974 +CONECT 2983 2974 +CONECT 2984 2975 +CONECT 2985 2975 +CONECT 2986 2976 +CONECT 2987 2976 +CONECT 2988 2977 +CONECT 2989 2977 +CONECT 2990 2977 +CONECT 2991 2971 2992 2996 +CONECT 2992 2991 2993 2995 2997 +CONECT 2993 2992 2994 3001 +CONECT 2994 2993 +CONECT 2995 2992 2998 2999 3000 +CONECT 2996 2991 +CONECT 2997 2992 +CONECT 2998 2995 +CONECT 2999 2995 +CONECT 3000 2995 +CONECT 3001 2993 3002 3010 +CONECT 3002 3001 3003 3005 3011 +CONECT 3003 3002 3004 3023 +CONECT 3004 3003 +CONECT 3005 3002 3006 3012 3013 +CONECT 3006 3005 3007 3014 3015 +CONECT 3007 3006 3008 3016 3017 +CONECT 3008 3007 3009 3018 3019 +CONECT 3009 3008 3020 3021 3022 +CONECT 3010 3001 +CONECT 3011 3002 +CONECT 3012 3005 +CONECT 3013 3005 +CONECT 3014 3006 +CONECT 3015 3006 +CONECT 3016 3007 +CONECT 3017 3007 +CONECT 3018 3008 +CONECT 3019 3008 +CONECT 3020 3009 +CONECT 3021 3009 +CONECT 3022 3009 +CONECT 3023 3003 3024 3032 +CONECT 3024 3023 3025 3027 3033 +CONECT 3025 3024 3026 3038 +CONECT 3026 3025 +CONECT 3027 3024 3028 3034 3035 +CONECT 3028 3027 3029 3036 3037 +CONECT 3029 3028 3030 3031 +CONECT 3030 3029 +CONECT 3031 3029 +CONECT 3032 3023 +CONECT 3033 3024 +CONECT 3034 3027 +CONECT 3035 3027 +CONECT 3036 3028 +CONECT 3037 3028 +CONECT 3038 3025 3039 3046 +CONECT 3039 3038 3040 3042 3047 +CONECT 3040 3039 3041 3057 +CONECT 3041 3040 +CONECT 3042 3039 3043 3048 3049 +CONECT 3043 3042 3044 3045 3050 +CONECT 3044 3043 3051 3052 3053 +CONECT 3045 3043 3054 3055 3056 +CONECT 3046 3038 +CONECT 3047 3039 +CONECT 3048 3042 +CONECT 3049 3042 +CONECT 3050 3043 +CONECT 3051 3044 +CONECT 3052 3044 +CONECT 3053 3044 +CONECT 3054 3045 +CONECT 3055 3045 +CONECT 3056 3045 +CONECT 3057 3040 3058 3065 +CONECT 3058 3057 3059 3061 3066 +CONECT 3059 3058 3060 3076 +CONECT 3060 3059 +CONECT 3061 3058 3062 3067 3068 +CONECT 3062 3061 3063 3064 3069 +CONECT 3063 3062 3070 3071 3072 +CONECT 3064 3062 3073 3074 3075 +CONECT 3065 3057 +CONECT 3066 3058 +CONECT 3067 3061 +CONECT 3068 3061 +CONECT 3069 3062 +CONECT 3070 3063 +CONECT 3071 3063 +CONECT 3072 3063 +CONECT 3073 3064 +CONECT 3074 3064 +CONECT 3075 3064 +CONECT 3076 3059 3077 3081 +CONECT 3077 3076 3078 3080 3082 +CONECT 3078 3077 3079 3086 +CONECT 3079 3078 +CONECT 3080 3077 3083 3084 3085 +CONECT 3081 3076 +CONECT 3082 3077 +CONECT 3083 3080 +CONECT 3084 3080 +CONECT 3085 3080 +CONECT 3086 3078 3087 3095 +CONECT 3087 3086 3088 3090 3096 +CONECT 3088 3087 3089 3108 +CONECT 3089 3088 +CONECT 3090 3087 3091 3097 3098 +CONECT 3091 3090 3092 3099 3100 +CONECT 3092 3091 3093 3101 3102 +CONECT 3093 3092 3094 3103 3104 +CONECT 3094 3093 3105 3106 3107 +CONECT 3095 3086 +CONECT 3096 3087 +CONECT 3097 3090 +CONECT 3098 3090 +CONECT 3099 3091 +CONECT 3100 3091 +CONECT 3101 3092 +CONECT 3102 3092 +CONECT 3103 3093 +CONECT 3104 3093 +CONECT 3105 3094 +CONECT 3106 3094 +CONECT 3107 3094 +CONECT 3108 3088 3109 3116 +CONECT 3109 3108 3110 3112 3117 +CONECT 3110 3109 3111 3122 +CONECT 3111 3110 +CONECT 3112 3109 3113 3118 3119 +CONECT 3113 3112 3114 3115 +CONECT 3114 3113 3120 3121 +CONECT 3115 3113 +CONECT 3116 3108 +CONECT 3117 3109 +CONECT 3118 3112 +CONECT 3119 3112 +CONECT 3120 3114 +CONECT 3121 3114 +CONECT 3122 3110 3123 3128 +CONECT 3123 3122 3124 3126 3129 +CONECT 3124 3123 3125 3136 +CONECT 3125 3124 +CONECT 3126 3123 3127 3130 3131 +CONECT 3127 3126 3128 3132 3133 +CONECT 3128 3122 3127 3134 3135 +CONECT 3129 3123 +CONECT 3130 3126 +CONECT 3131 3126 +CONECT 3132 3127 +CONECT 3133 3127 +CONECT 3134 3128 +CONECT 3135 3128 +CONECT 3136 3124 3137 3142 +CONECT 3137 3136 3138 3140 3143 +CONECT 3138 3137 3139 3147 +CONECT 3139 3138 +CONECT 3140 3137 3141 3144 3145 +CONECT 3141 3140 3146 +CONECT 3142 3136 +CONECT 3143 3137 +CONECT 3144 3140 +CONECT 3145 3140 +CONECT 3146 3141 +CONECT 3147 3138 3148 3155 +CONECT 3148 3147 3149 3151 3156 +CONECT 3149 3148 3150 3166 +CONECT 3150 3149 +CONECT 3151 3148 3152 3153 3157 +CONECT 3152 3151 3154 3158 3159 +CONECT 3153 3151 3160 3161 3162 +CONECT 3154 3152 3163 3164 3165 +CONECT 3155 3147 +CONECT 3156 3148 +CONECT 3157 3151 +CONECT 3158 3152 +CONECT 3159 3152 +CONECT 3160 3153 +CONECT 3161 3153 +CONECT 3162 3153 +CONECT 3163 3154 +CONECT 3164 3154 +CONECT 3165 3154 +CONECT 3166 3149 3167 3171 +CONECT 3167 3166 3168 3170 3172 +CONECT 3168 3167 3169 3176 +CONECT 3169 3168 +CONECT 3170 3167 3173 3174 3175 +CONECT 3171 3166 +CONECT 3172 3167 +CONECT 3173 3170 +CONECT 3174 3170 +CONECT 3175 3170 +CONECT 3176 3168 3177 3186 +CONECT 3177 3176 3178 3180 3187 +CONECT 3178 3177 3179 3193 +CONECT 3179 3178 +CONECT 3180 3177 3181 3188 3189 +CONECT 3181 3180 3182 3183 +CONECT 3182 3181 3185 3190 +CONECT 3183 3181 3184 +CONECT 3184 3183 3185 3191 +CONECT 3185 3182 3184 3192 +CONECT 3186 3176 +CONECT 3187 3177 +CONECT 3188 3180 +CONECT 3189 3180 +CONECT 3190 3182 +CONECT 3191 3184 +CONECT 3192 3185 +CONECT 3193 3178 3194 3200 +CONECT 3194 3193 3195 3197 3201 +CONECT 3195 3194 3196 3209 +CONECT 3196 3195 +CONECT 3197 3194 3198 3199 3202 +CONECT 3198 3197 3203 3204 3205 +CONECT 3199 3197 3206 3207 3208 +CONECT 3200 3193 +CONECT 3201 3194 +CONECT 3202 3197 +CONECT 3203 3198 +CONECT 3204 3198 +CONECT 3205 3198 +CONECT 3206 3199 +CONECT 3207 3199 +CONECT 3208 3199 +CONECT 3209 3195 3210 3220 +CONECT 3210 3209 3211 3213 3221 +CONECT 3211 3210 3212 3229 +CONECT 3212 3211 +CONECT 3213 3210 3214 3222 3223 +CONECT 3214 3213 3215 3216 +CONECT 3215 3214 3217 3224 +CONECT 3216 3214 3218 3225 +CONECT 3217 3215 3219 3226 +CONECT 3218 3216 3219 3227 +CONECT 3219 3217 3218 3228 +CONECT 3220 3209 +CONECT 3221 3210 +CONECT 3222 3213 +CONECT 3223 3213 +CONECT 3224 3215 +CONECT 3225 3216 +CONECT 3226 3217 +CONECT 3227 3218 +CONECT 3228 3219 +CONECT 3229 3211 3230 3240 +CONECT 3230 3229 3231 3233 3241 +CONECT 3231 3230 3232 3249 +CONECT 3232 3231 +CONECT 3233 3230 3234 3242 3243 +CONECT 3234 3233 3235 3236 +CONECT 3235 3234 3237 3244 +CONECT 3236 3234 3238 3245 +CONECT 3237 3235 3239 3246 +CONECT 3238 3236 3239 3247 +CONECT 3239 3237 3238 3248 +CONECT 3240 3229 +CONECT 3241 3230 +CONECT 3242 3233 +CONECT 3243 3233 +CONECT 3244 3235 +CONECT 3245 3236 +CONECT 3246 3237 +CONECT 3247 3238 +CONECT 3248 3239 +CONECT 3249 3231 3250 3255 +CONECT 3250 3249 3251 3253 3256 +CONECT 3251 3250 3252 3263 +CONECT 3252 3251 +CONECT 3253 3250 3254 3257 3258 +CONECT 3254 3253 3255 3259 3260 +CONECT 3255 3249 3254 3261 3262 +CONECT 3256 3250 +CONECT 3257 3253 +CONECT 3258 3253 +CONECT 3259 3254 +CONECT 3260 3254 +CONECT 3261 3255 +CONECT 3262 3255 +CONECT 3263 3251 3264 3274 +CONECT 3264 3263 3265 3267 3275 +CONECT 3265 3264 3266 3283 +CONECT 3266 3265 +CONECT 3267 3264 3268 3276 3277 +CONECT 3268 3267 3269 3270 +CONECT 3269 3268 3271 3278 +CONECT 3270 3268 3272 3279 +CONECT 3271 3269 3273 3280 +CONECT 3272 3270 3273 3281 +CONECT 3273 3271 3272 3282 +CONECT 3274 3263 +CONECT 3275 3264 +CONECT 3276 3267 +CONECT 3277 3267 +CONECT 3278 3269 +CONECT 3279 3270 +CONECT 3280 3271 +CONECT 3281 3272 +CONECT 3282 3273 +CONECT 3283 3265 3284 3291 +CONECT 3284 3283 3285 3287 3292 +CONECT 3285 3284 3286 3295 +CONECT 3286 3285 +CONECT 3287 3284 3288 3293 3294 +CONECT 3288 3287 3289 3290 +CONECT 3289 3288 +CONECT 3290 3288 +CONECT 3291 3283 +CONECT 3292 3284 +CONECT 3293 3287 +CONECT 3294 3287 +CONECT 3295 3285 3296 3303 +CONECT 3296 3295 3297 3299 3304 +CONECT 3297 3296 3298 3307 +CONECT 3298 3297 +CONECT 3299 3296 3300 3305 3306 +CONECT 3300 3299 3301 3302 +CONECT 3301 3300 +CONECT 3302 3300 +CONECT 3303 3295 +CONECT 3304 3296 +CONECT 3305 3299 +CONECT 3306 3299 +CONECT 3307 3297 3308 3311 +CONECT 3308 3307 3309 3312 3313 +CONECT 3309 3308 3310 3314 +CONECT 3310 3309 +CONECT 3311 3307 +CONECT 3312 3308 +CONECT 3313 3308 +CONECT 3314 3309 3315 3325 +CONECT 3315 3314 3316 3318 3326 +CONECT 3316 3315 3317 3334 +CONECT 3317 3316 +CONECT 3318 3315 3319 3327 3328 +CONECT 3319 3318 3320 3321 +CONECT 3320 3319 3322 3329 +CONECT 3321 3319 3323 3330 +CONECT 3322 3320 3324 3331 +CONECT 3323 3321 3324 3332 +CONECT 3324 3322 3323 3333 +CONECT 3325 3314 +CONECT 3326 3315 +CONECT 3327 3318 +CONECT 3328 3318 +CONECT 3329 3320 +CONECT 3330 3321 +CONECT 3331 3322 +CONECT 3332 3323 +CONECT 3333 3324 +CONECT 3334 3316 3335 3341 +CONECT 3335 3334 3336 3338 3342 +CONECT 3336 3335 3337 3348 +CONECT 3337 3336 +CONECT 3338 3335 3339 3340 3343 +CONECT 3339 3338 3345 3346 3347 +CONECT 3340 3338 3344 +CONECT 3341 3334 +CONECT 3342 3335 +CONECT 3343 3338 +CONECT 3344 3340 +CONECT 3345 3339 +CONECT 3346 3339 +CONECT 3347 3339 +CONECT 3348 3336 3349 3356 +CONECT 3349 3348 3350 3352 3357 +CONECT 3350 3349 3351 3360 +CONECT 3351 3350 +CONECT 3352 3349 3353 3358 3359 +CONECT 3353 3352 3354 3355 +CONECT 3354 3353 +CONECT 3355 3353 +CONECT 3356 3348 +CONECT 3357 3349 +CONECT 3358 3352 +CONECT 3359 3352 +CONECT 3360 3350 3361 3366 +CONECT 3361 3360 3362 3364 3367 +CONECT 3362 3361 3363 3374 +CONECT 3363 3362 +CONECT 3364 3361 3365 3368 3369 +CONECT 3365 3364 3366 3370 3371 +CONECT 3366 3360 3365 3372 3373 +CONECT 3367 3361 +CONECT 3368 3364 +CONECT 3369 3364 +CONECT 3370 3365 +CONECT 3371 3365 +CONECT 3372 3366 +CONECT 3373 3366 +CONECT 3374 3362 3375 3382 +CONECT 3375 3374 3376 3378 3383 +CONECT 3376 3375 3377 3386 +CONECT 3377 3376 +CONECT 3378 3375 3379 3384 3385 +CONECT 3379 3378 3380 3381 +CONECT 3380 3379 +CONECT 3381 3379 +CONECT 3382 3374 +CONECT 3383 3375 +CONECT 3384 3378 +CONECT 3385 3378 +CONECT 3386 3376 3387 3395 +CONECT 3387 3386 3388 3390 3396 +CONECT 3388 3387 3389 3401 +CONECT 3389 3388 +CONECT 3390 3387 3391 3397 3398 +CONECT 3391 3390 3392 3399 3400 +CONECT 3392 3391 3393 3394 +CONECT 3393 3392 +CONECT 3394 3392 +CONECT 3395 3386 +CONECT 3396 3387 +CONECT 3397 3390 +CONECT 3398 3390 +CONECT 3399 3391 +CONECT 3400 3391 +CONECT 3401 3388 3402 3410 +CONECT 3402 3401 3403 3405 3411 +CONECT 3403 3402 3404 3423 +CONECT 3404 3403 +CONECT 3405 3402 3406 3412 3413 +CONECT 3406 3405 3407 3414 3415 +CONECT 3407 3406 3408 3416 3417 +CONECT 3408 3407 3409 3418 3419 +CONECT 3409 3408 3420 3421 3422 +CONECT 3410 3401 +CONECT 3411 3402 +CONECT 3412 3405 +CONECT 3413 3405 +CONECT 3414 3406 +CONECT 3415 3406 +CONECT 3416 3407 +CONECT 3417 3407 +CONECT 3418 3408 +CONECT 3419 3408 +CONECT 3420 3409 +CONECT 3421 3409 +CONECT 3422 3409 +CONECT 3423 3403 3424 3431 +CONECT 3424 3423 3425 3427 3432 +CONECT 3425 3424 3426 3437 +CONECT 3426 3425 +CONECT 3427 3424 3428 3433 3434 +CONECT 3428 3427 3429 3430 +CONECT 3429 3428 3435 3436 +CONECT 3430 3428 +CONECT 3431 3423 +CONECT 3432 3424 +CONECT 3433 3427 +CONECT 3434 3427 +CONECT 3435 3429 +CONECT 3436 3429 +CONECT 3437 3425 3438 3443 +CONECT 3438 3437 3439 3441 3444 +CONECT 3439 3438 3440 3451 +CONECT 3440 3439 +CONECT 3441 3438 3442 3445 3446 +CONECT 3442 3441 3443 3447 3448 +CONECT 3443 3437 3442 3449 3450 +CONECT 3444 3438 +CONECT 3445 3441 +CONECT 3446 3441 +CONECT 3447 3442 +CONECT 3448 3442 +CONECT 3449 3443 +CONECT 3450 3443 +CONECT 3451 3439 3452 3460 +CONECT 3452 3451 3453 3455 3461 +CONECT 3453 3452 3454 3466 +CONECT 3454 3453 +CONECT 3455 3452 3456 3462 3463 +CONECT 3456 3455 3457 3464 3465 +CONECT 3457 3456 3458 3459 +CONECT 3458 3457 +CONECT 3459 3457 +CONECT 3460 3451 +CONECT 3461 3452 +CONECT 3462 3455 +CONECT 3463 3455 +CONECT 3464 3456 +CONECT 3465 3456 +CONECT 3466 3453 3467 3474 +CONECT 3467 3466 3468 3470 3475 +CONECT 3468 3467 3469 3485 +CONECT 3469 3468 +CONECT 3470 3467 3471 3472 3476 +CONECT 3471 3470 3473 3477 3478 +CONECT 3472 3470 3479 3480 3481 +CONECT 3473 3471 3482 3483 3484 +CONECT 3474 3466 +CONECT 3475 3467 +CONECT 3476 3470 +CONECT 3477 3471 +CONECT 3478 3471 +CONECT 3479 3472 +CONECT 3480 3472 +CONECT 3481 3472 +CONECT 3482 3473 +CONECT 3483 3473 +CONECT 3484 3473 +CONECT 3485 3468 3486 3489 +CONECT 3486 3485 3487 3490 3491 +CONECT 3487 3486 3488 3492 +CONECT 3488 3487 +CONECT 3489 3485 +CONECT 3490 3486 +CONECT 3491 3486 +CONECT 3492 3487 3493 3496 +CONECT 3493 3492 3494 3497 3498 +CONECT 3494 3493 3495 3499 +CONECT 3495 3494 +CONECT 3496 3492 +CONECT 3497 3493 +CONECT 3498 3493 +CONECT 3499 3494 3500 3507 +CONECT 3500 3499 3501 3503 3508 +CONECT 3501 3500 3502 3518 +CONECT 3502 3501 +CONECT 3503 3500 3504 3505 3509 +CONECT 3504 3503 3506 3510 3511 +CONECT 3505 3503 3512 3513 3514 +CONECT 3506 3504 3515 3516 3517 +CONECT 3507 3499 +CONECT 3508 3500 +CONECT 3509 3503 +CONECT 3510 3504 +CONECT 3511 3504 +CONECT 3512 3505 +CONECT 3513 3505 +CONECT 3514 3505 +CONECT 3515 3506 +CONECT 3516 3506 +CONECT 3517 3506 +CONECT 3518 3501 3519 3529 +CONECT 3519 3518 3520 3522 3530 +CONECT 3520 3519 3521 3542 +CONECT 3521 3520 +CONECT 3522 3519 3523 3531 3532 +CONECT 3523 3522 3524 3533 3534 +CONECT 3524 3523 3525 3535 3536 +CONECT 3525 3524 3526 3537 +CONECT 3526 3525 3527 3528 +CONECT 3527 3526 3538 3539 +CONECT 3528 3526 3540 3541 +CONECT 3529 3518 +CONECT 3530 3519 +CONECT 3531 3522 +CONECT 3532 3522 +CONECT 3533 3523 +CONECT 3534 3523 +CONECT 3535 3524 +CONECT 3536 3524 +CONECT 3537 3525 +CONECT 3538 3527 +CONECT 3539 3527 +CONECT 3540 3528 +CONECT 3541 3528 +CONECT 3542 3520 3543 3548 +CONECT 3543 3542 3544 3546 3549 +CONECT 3544 3543 3545 3553 +CONECT 3545 3544 +CONECT 3546 3543 3547 3550 3551 +CONECT 3547 3546 3552 +CONECT 3548 3542 +CONECT 3549 3543 +CONECT 3550 3546 +CONECT 3551 3546 +CONECT 3552 3547 +CONECT 3553 3544 3554 3561 +CONECT 3554 3553 3555 3557 3562 +CONECT 3555 3554 3556 3570 +CONECT 3556 3555 +CONECT 3557 3554 3558 3563 3564 +CONECT 3558 3557 3559 3565 3566 +CONECT 3559 3558 3560 +CONECT 3560 3559 3567 3568 3569 +CONECT 3561 3553 +CONECT 3562 3554 +CONECT 3563 3557 +CONECT 3564 3557 +CONECT 3565 3558 +CONECT 3566 3558 +CONECT 3567 3560 +CONECT 3568 3560 +CONECT 3569 3560 +CONECT 3570 3555 3571 3577 +CONECT 3571 3570 3572 3574 3578 +CONECT 3572 3571 3573 3586 +CONECT 3573 3572 +CONECT 3574 3571 3575 3576 3579 +CONECT 3575 3574 3580 3581 3582 +CONECT 3576 3574 3583 3584 3585 +CONECT 3577 3570 +CONECT 3578 3571 +CONECT 3579 3574 +CONECT 3580 3575 +CONECT 3581 3575 +CONECT 3582 3575 +CONECT 3583 3576 +CONECT 3584 3576 +CONECT 3585 3576 +CONECT 3586 3572 3587 3600 +CONECT 3587 3586 3588 3590 3601 +CONECT 3588 3587 3589 3610 +CONECT 3589 3588 +CONECT 3590 3587 3591 3602 3603 +CONECT 3591 3590 3592 3593 +CONECT 3592 3591 3596 3604 +CONECT 3593 3591 3594 3595 +CONECT 3594 3593 3597 3596 +CONECT 3595 3593 3598 3606 +CONECT 3596 3592 3594 3605 +CONECT 3597 3594 3599 3607 +CONECT 3598 3595 3599 3608 +CONECT 3599 3597 3598 3609 +CONECT 3600 3586 +CONECT 3601 3587 +CONECT 3602 3590 +CONECT 3603 3590 +CONECT 3604 3592 +CONECT 3605 3596 +CONECT 3606 3595 +CONECT 3607 3597 +CONECT 3608 3598 +CONECT 3609 3599 +CONECT 3610 3588 3611 3621 +CONECT 3611 3610 3612 3614 3622 +CONECT 3612 3611 3613 3634 +CONECT 3613 3612 +CONECT 3614 3611 3615 3623 3624 +CONECT 3615 3614 3616 3625 3626 +CONECT 3616 3615 3617 3627 3628 +CONECT 3617 3616 3618 3629 +CONECT 3618 3617 3619 3620 +CONECT 3619 3618 3630 3631 +CONECT 3620 3618 3632 3633 +CONECT 3621 3610 +CONECT 3622 3611 +CONECT 3623 3614 +CONECT 3624 3614 +CONECT 3625 3615 +CONECT 3626 3615 +CONECT 3627 3616 +CONECT 3628 3616 +CONECT 3629 3617 +CONECT 3630 3619 +CONECT 3631 3619 +CONECT 3632 3620 +CONECT 3633 3620 +CONECT 3634 3612 3635 3642 +CONECT 3635 3634 3636 3638 3643 +CONECT 3636 3635 3637 3646 +CONECT 3637 3636 +CONECT 3638 3635 3639 3644 3645 +CONECT 3639 3638 3640 3641 +CONECT 3640 3639 +CONECT 3641 3639 +CONECT 3642 3634 +CONECT 3643 3635 +CONECT 3644 3638 +CONECT 3645 3638 +CONECT 3646 3636 3647 3651 +CONECT 3647 3646 3648 3650 3652 +CONECT 3648 3647 3649 3656 +CONECT 3649 3648 +CONECT 3650 3647 3653 3654 3655 +CONECT 3651 3646 +CONECT 3652 3647 +CONECT 3653 3650 +CONECT 3654 3650 +CONECT 3655 3650 +CONECT 3656 3648 3657 3663 +CONECT 3657 3656 3658 3660 3664 +CONECT 3658 3657 3659 3670 +CONECT 3659 3658 +CONECT 3660 3657 3661 3662 3665 +CONECT 3661 3660 3667 3668 3669 +CONECT 3662 3660 3666 +CONECT 3663 3656 +CONECT 3664 3657 +CONECT 3665 3660 +CONECT 3666 3662 +CONECT 3667 3661 +CONECT 3668 3661 +CONECT 3669 3661 +CONECT 3670 3658 3671 3682 +CONECT 3671 3670 3672 3674 3683 +CONECT 3672 3671 3673 3691 +CONECT 3673 3672 +CONECT 3674 3671 3675 3684 3685 +CONECT 3675 3674 3676 3677 +CONECT 3676 3675 3678 3686 +CONECT 3677 3675 3679 3687 +CONECT 3678 3676 3680 3688 +CONECT 3679 3677 3680 3689 +CONECT 3680 3678 3679 3681 +CONECT 3681 3680 3690 +CONECT 3682 3670 +CONECT 3683 3671 +CONECT 3684 3674 +CONECT 3685 3674 +CONECT 3686 3676 +CONECT 3687 3677 +CONECT 3688 3678 +CONECT 3689 3679 +CONECT 3690 3681 +CONECT 3691 3672 3692 3700 +CONECT 3692 3691 3693 3695 3701 +CONECT 3693 3692 3694 3708 +CONECT 3694 3693 +CONECT 3695 3692 3696 3702 3703 +CONECT 3696 3695 3697 3704 3705 +CONECT 3697 3696 3698 3699 +CONECT 3698 3697 3706 3707 +CONECT 3699 3697 +CONECT 3700 3691 +CONECT 3701 3692 +CONECT 3702 3695 +CONECT 3703 3695 +CONECT 3704 3696 +CONECT 3705 3696 +CONECT 3706 3698 +CONECT 3707 3698 +CONECT 3708 3693 3709 3716 +CONECT 3709 3708 3710 3712 3717 +CONECT 3710 3709 3711 3722 +CONECT 3711 3710 +CONECT 3712 3709 3713 3718 3719 +CONECT 3713 3712 3714 3715 +CONECT 3714 3713 3720 3721 +CONECT 3715 3713 +CONECT 3716 3708 +CONECT 3717 3709 +CONECT 3718 3712 +CONECT 3719 3712 +CONECT 3720 3714 +CONECT 3721 3714 +CONECT 3722 3710 3723 3730 +CONECT 3723 3722 3724 3726 3731 +CONECT 3724 3723 3725 3734 +CONECT 3725 3724 +CONECT 3726 3723 3727 3732 3733 +CONECT 3727 3726 3728 3729 +CONECT 3728 3727 +CONECT 3729 3727 +CONECT 3730 3722 +CONECT 3731 3723 +CONECT 3732 3726 +CONECT 3733 3726 +CONECT 3734 3724 3735 3742 +CONECT 3735 3734 3736 3738 3743 +CONECT 3736 3735 3737 3753 +CONECT 3737 3736 +CONECT 3738 3735 3739 3744 3745 +CONECT 3739 3738 3740 3741 3746 +CONECT 3740 3739 3747 3748 3749 +CONECT 3741 3739 3750 3751 3752 +CONECT 3742 3734 +CONECT 3743 3735 +CONECT 3744 3738 +CONECT 3745 3738 +CONECT 3746 3739 +CONECT 3747 3740 +CONECT 3748 3740 +CONECT 3749 3740 +CONECT 3750 3741 +CONECT 3751 3741 +CONECT 3752 3741 +CONECT 3753 3736 3754 3760 +CONECT 3754 3753 3755 3757 3761 +CONECT 3755 3754 3756 3767 +CONECT 3756 3755 +CONECT 3757 3754 3758 3759 3762 +CONECT 3758 3757 3764 3765 3766 +CONECT 3759 3757 3763 +CONECT 3760 3753 +CONECT 3761 3754 +CONECT 3762 3757 +CONECT 3763 3759 +CONECT 3764 3758 +CONECT 3765 3758 +CONECT 3766 3758 +CONECT 3767 3755 3768 3771 +CONECT 3768 3767 3769 3772 3773 +CONECT 3769 3768 3770 3774 +CONECT 3770 3769 +CONECT 3771 3767 +CONECT 3772 3768 +CONECT 3773 3768 +CONECT 3774 3769 3775 3782 +CONECT 3775 3774 3776 3778 3783 +CONECT 3776 3775 3777 3793 +CONECT 3777 3776 +CONECT 3778 3775 3779 3780 3784 +CONECT 3779 3778 3781 3785 3786 +CONECT 3780 3778 3787 3788 3789 +CONECT 3781 3779 3790 3791 3792 +CONECT 3782 3774 +CONECT 3783 3775 +CONECT 3784 3778 +CONECT 3785 3779 +CONECT 3786 3779 +CONECT 3787 3780 +CONECT 3788 3780 +CONECT 3789 3780 +CONECT 3790 3781 +CONECT 3791 3781 +CONECT 3792 3781 +CONECT 3793 3776 3794 3799 +CONECT 3794 3793 3795 3797 3800 +CONECT 3795 3794 3796 3804 +CONECT 3796 3795 +CONECT 3797 3794 3798 3801 3802 +CONECT 3798 3797 3803 +CONECT 3799 3793 +CONECT 3800 3794 +CONECT 3801 3797 +CONECT 3802 3797 +CONECT 3803 3798 +CONECT 3804 3795 3805 3812 +CONECT 3805 3804 3806 3808 3813 +CONECT 3806 3805 3807 3818 +CONECT 3807 3806 +CONECT 3808 3805 3809 3814 3815 +CONECT 3809 3808 3810 3811 +CONECT 3810 3809 3816 3817 +CONECT 3811 3809 +CONECT 3812 3804 +CONECT 3813 3805 +CONECT 3814 3808 +CONECT 3815 3808 +CONECT 3816 3810 +CONECT 3817 3810 +CONECT 3818 3806 3819 3823 +CONECT 3819 3818 3820 3822 3824 +CONECT 3820 3819 3821 3828 +CONECT 3821 3820 +CONECT 3822 3819 3825 3826 3827 +CONECT 3823 3818 +CONECT 3824 3819 +CONECT 3825 3822 +CONECT 3826 3822 +CONECT 3827 3822 +CONECT 3828 3820 3829 3835 +CONECT 3829 3828 3830 3832 3836 +CONECT 3830 3829 3831 3842 +CONECT 3831 3830 +CONECT 3832 3829 3833 3834 3837 +CONECT 3833 3832 3839 3840 3841 +CONECT 3834 3832 3838 +CONECT 3835 3828 +CONECT 3836 3829 +CONECT 3837 3832 +CONECT 3838 3834 +CONECT 3839 3833 +CONECT 3840 3833 +CONECT 3841 3833 +CONECT 3842 3830 3843 3848 +CONECT 3843 3842 3844 3846 3849 +CONECT 3844 3843 3845 3853 +CONECT 3845 3844 +CONECT 3846 3843 3847 3850 3851 +CONECT 3847 3846 3852 +CONECT 3848 3842 +CONECT 3849 3843 +CONECT 3850 3846 +CONECT 3851 3846 +CONECT 3852 3847 +CONECT 3853 3844 3854 3857 +CONECT 3854 3853 3855 3858 3859 +CONECT 3855 3854 3856 3860 +CONECT 3856 3855 +CONECT 3857 3853 +CONECT 3858 3854 +CONECT 3859 3854 +CONECT 3860 3855 3861 3867 +CONECT 3861 3860 3862 3864 3868 +CONECT 3862 3861 3863 3876 +CONECT 3863 3862 +CONECT 3864 3861 3865 3866 3869 +CONECT 3865 3864 3870 3871 3872 +CONECT 3866 3864 3873 3874 3875 +CONECT 3867 3860 +CONECT 3868 3861 +CONECT 3869 3864 +CONECT 3870 3865 +CONECT 3871 3865 +CONECT 3872 3865 +CONECT 3873 3866 +CONECT 3874 3866 +CONECT 3875 3866 +CONECT 3876 3862 3877 3887 +CONECT 3877 3876 3878 3880 3888 +CONECT 3878 3877 3879 3896 +CONECT 3879 3878 +CONECT 3880 3877 3881 3889 3890 +CONECT 3881 3880 3882 3883 +CONECT 3882 3881 3884 3891 +CONECT 3883 3881 3885 3892 +CONECT 3884 3882 3886 3893 +CONECT 3885 3883 3886 3894 +CONECT 3886 3884 3885 3895 +CONECT 3887 3876 +CONECT 3888 3877 +CONECT 3889 3880 +CONECT 3890 3880 +CONECT 3891 3882 +CONECT 3892 3883 +CONECT 3893 3884 +CONECT 3894 3885 +CONECT 3895 3886 +CONECT 3896 3878 3897 3904 +CONECT 3897 3896 3898 3900 3905 +CONECT 3898 3897 3899 3915 +CONECT 3899 3898 +CONECT 3900 3897 3901 3906 3907 +CONECT 3901 3900 3902 3903 3908 +CONECT 3902 3901 3909 3910 3911 +CONECT 3903 3901 3912 3913 3914 +CONECT 3904 3896 +CONECT 3905 3897 +CONECT 3906 3900 +CONECT 3907 3900 +CONECT 3908 3901 +CONECT 3909 3902 +CONECT 3910 3902 +CONECT 3911 3902 +CONECT 3912 3903 +CONECT 3913 3903 +CONECT 3914 3903 +CONECT 3915 3898 3916 3927 +CONECT 3916 3915 3917 3919 3928 +CONECT 3917 3916 3918 3936 +CONECT 3918 3917 +CONECT 3919 3916 3920 3929 3930 +CONECT 3920 3919 3921 3922 +CONECT 3921 3920 3923 3931 +CONECT 3922 3920 3924 3932 +CONECT 3923 3921 3925 3933 +CONECT 3924 3922 3925 3934 +CONECT 3925 3923 3924 3926 +CONECT 3926 3925 3935 +CONECT 3927 3915 +CONECT 3928 3916 +CONECT 3929 3919 +CONECT 3930 3919 +CONECT 3931 3921 +CONECT 3932 3922 +CONECT 3933 3923 +CONECT 3934 3924 +CONECT 3935 3926 +CONECT 3936 3917 3937 3944 +CONECT 3937 3936 3938 3940 3945 +CONECT 3938 3937 3939 3948 +CONECT 3939 3938 +CONECT 3940 3937 3941 3946 3947 +CONECT 3941 3940 3942 3943 +CONECT 3942 3941 +CONECT 3943 3941 +CONECT 3944 3936 +CONECT 3945 3937 +CONECT 3946 3940 +CONECT 3947 3940 +CONECT 3948 3938 3949 3956 +CONECT 3949 3948 3950 3952 3957 +CONECT 3950 3949 3951 3965 +CONECT 3951 3950 +CONECT 3952 3949 3953 3958 3959 +CONECT 3953 3952 3954 3960 3961 +CONECT 3954 3953 3955 +CONECT 3955 3954 3962 3963 3964 +CONECT 3956 3948 +CONECT 3957 3949 +CONECT 3958 3952 +CONECT 3959 3952 +CONECT 3960 3953 +CONECT 3961 3953 +CONECT 3962 3955 +CONECT 3963 3955 +CONECT 3964 3955 +CONECT 3965 3950 3966 3973 +CONECT 3966 3965 3967 3969 3974 +CONECT 3967 3966 3968 3977 +CONECT 3968 3967 +CONECT 3969 3966 3970 3975 3976 +CONECT 3970 3969 3971 3972 +CONECT 3971 3970 +CONECT 3972 3970 +CONECT 3973 3965 +CONECT 3974 3966 +CONECT 3975 3969 +CONECT 3976 3969 +CONECT 3977 3967 3978 3986 +CONECT 3978 3977 3979 3981 3987 +CONECT 3979 3978 3980 3994 +CONECT 3980 3979 +CONECT 3981 3978 3982 3988 3989 +CONECT 3982 3981 3983 3990 3991 +CONECT 3983 3982 3984 3985 +CONECT 3984 3983 3992 3993 +CONECT 3985 3983 +CONECT 3986 3977 +CONECT 3987 3978 +CONECT 3988 3981 +CONECT 3989 3981 +CONECT 3990 3982 +CONECT 3991 3982 +CONECT 3992 3984 +CONECT 3993 3984 +CONECT 3994 3979 3995 4002 +CONECT 3995 3994 3996 3998 4003 +CONECT 3996 3995 3997 4013 +CONECT 3997 3996 +CONECT 3998 3995 3999 4004 4005 +CONECT 3999 3998 4000 4001 4006 +CONECT 4000 3999 4007 4008 4009 +CONECT 4001 3999 4010 4011 4012 +CONECT 4002 3994 +CONECT 4003 3995 +CONECT 4004 3998 +CONECT 4005 3998 +CONECT 4006 3999 +CONECT 4007 4000 +CONECT 4008 4000 +CONECT 4009 4000 +CONECT 4010 4001 +CONECT 4011 4001 +CONECT 4012 4001 +CONECT 4013 3996 4014 4021 +CONECT 4014 4013 4015 4017 4022 +CONECT 4015 4014 4016 4025 +CONECT 4016 4015 +CONECT 4017 4014 4018 4023 4024 +CONECT 4018 4017 4019 4020 +CONECT 4019 4018 +CONECT 4020 4018 +CONECT 4021 4013 +CONECT 4022 4014 +CONECT 4023 4017 +CONECT 4024 4017 +CONECT 4025 4015 4026 4033 +CONECT 4026 4025 4027 4029 4034 +CONECT 4027 4026 4028 4037 +CONECT 4028 4027 +CONECT 4029 4026 4030 4035 4036 +CONECT 4030 4029 4031 4032 +CONECT 4031 4030 +CONECT 4032 4030 +CONECT 4033 4025 +CONECT 4034 4026 +CONECT 4035 4029 +CONECT 4036 4029 +CONECT 4037 4027 4038 4041 +CONECT 4038 4037 4039 4042 4043 +CONECT 4039 4038 4040 4044 +CONECT 4040 4039 +CONECT 4041 4037 +CONECT 4042 4038 +CONECT 4043 4038 +CONECT 4044 4039 4045 4050 +CONECT 4045 4044 4046 4048 4051 +CONECT 4046 4045 4047 4055 +CONECT 4047 4046 +CONECT 4048 4045 4049 4052 4053 +CONECT 4049 4048 4054 +CONECT 4050 4044 +CONECT 4051 4045 +CONECT 4052 4048 +CONECT 4053 4048 +CONECT 4054 4049 +CONECT 4055 4046 4056 4060 +CONECT 4056 4055 4057 4059 4061 +CONECT 4057 4056 4058 4065 +CONECT 4058 4057 +CONECT 4059 4056 4062 4063 4064 +CONECT 4060 4055 +CONECT 4061 4056 +CONECT 4062 4059 +CONECT 4063 4059 +CONECT 4064 4059 +CONECT 4065 4057 4066 4076 +CONECT 4066 4065 4067 4069 4077 +CONECT 4067 4066 4068 4085 +CONECT 4068 4067 +CONECT 4069 4066 4070 4078 4079 +CONECT 4070 4069 4071 4072 +CONECT 4071 4070 4073 4080 +CONECT 4072 4070 4074 4081 +CONECT 4073 4071 4075 4082 +CONECT 4074 4072 4075 4083 +CONECT 4075 4073 4074 4084 +CONECT 4076 4065 +CONECT 4077 4066 +CONECT 4078 4069 +CONECT 4079 4069 +CONECT 4080 4071 +CONECT 4081 4072 +CONECT 4082 4073 +CONECT 4083 4074 +CONECT 4084 4075 +CONECT 4085 4067 4086 4094 +CONECT 4086 4085 4087 4089 4095 +CONECT 4087 4086 4088 4100 +CONECT 4088 4087 +CONECT 4089 4086 4090 4096 4097 +CONECT 4090 4089 4091 4098 4099 +CONECT 4091 4090 4092 4093 +CONECT 4092 4091 +CONECT 4093 4091 +CONECT 4094 4085 +CONECT 4095 4086 +CONECT 4096 4089 +CONECT 4097 4089 +CONECT 4098 4090 +CONECT 4099 4090 +CONECT 4100 4087 4101 4108 +CONECT 4101 4100 4102 4104 4109 +CONECT 4102 4101 4103 4119 +CONECT 4103 4102 +CONECT 4104 4101 4105 4106 4110 +CONECT 4105 4104 4107 4111 4112 +CONECT 4106 4104 4113 4114 4115 +CONECT 4107 4105 4116 4117 4118 +CONECT 4108 4100 +CONECT 4109 4101 +CONECT 4110 4104 +CONECT 4111 4105 +CONECT 4112 4105 +CONECT 4113 4106 +CONECT 4114 4106 +CONECT 4115 4106 +CONECT 4116 4107 +CONECT 4117 4107 +CONECT 4118 4107 +CONECT 4119 4102 4120 4123 +CONECT 4120 4119 4121 4124 4125 +CONECT 4121 4120 4122 4126 +CONECT 4122 4121 +CONECT 4123 4119 +CONECT 4124 4120 +CONECT 4125 4120 +CONECT 4126 4121 4127 4137 +CONECT 4127 4126 4128 4130 4138 +CONECT 4128 4127 4129 4146 +CONECT 4129 4128 +CONECT 4130 4127 4131 4139 4140 +CONECT 4131 4130 4132 4133 +CONECT 4132 4131 4134 4141 +CONECT 4133 4131 4135 4142 +CONECT 4134 4132 4136 4143 +CONECT 4135 4133 4136 4144 +CONECT 4136 4134 4135 4145 +CONECT 4137 4126 +CONECT 4138 4127 +CONECT 4139 4130 +CONECT 4140 4130 +CONECT 4141 4132 +CONECT 4142 4133 +CONECT 4143 4134 +CONECT 4144 4135 +CONECT 4145 4136 +CONECT 4146 4128 4147 4154 +CONECT 4147 4146 4148 4150 4155 +CONECT 4148 4147 4149 4163 +CONECT 4149 4148 +CONECT 4150 4147 4151 4156 4157 +CONECT 4151 4150 4152 4158 4159 +CONECT 4152 4151 4153 +CONECT 4153 4152 4160 4161 4162 +CONECT 4154 4146 +CONECT 4155 4147 +CONECT 4156 4150 +CONECT 4157 4150 +CONECT 4158 4151 +CONECT 4159 4151 +CONECT 4160 4153 +CONECT 4161 4153 +CONECT 4162 4153 +CONECT 4163 4148 4164 4174 +CONECT 4164 4163 4165 4167 4175 +CONECT 4165 4164 4166 4187 +CONECT 4166 4165 +CONECT 4167 4164 4168 4176 4177 +CONECT 4168 4167 4169 4178 4179 +CONECT 4169 4168 4170 4180 4181 +CONECT 4170 4169 4171 4182 +CONECT 4171 4170 4172 4173 +CONECT 4172 4171 4183 4184 +CONECT 4173 4171 4185 4186 +CONECT 4174 4163 +CONECT 4175 4164 +CONECT 4176 4167 +CONECT 4177 4167 +CONECT 4178 4168 +CONECT 4179 4168 +CONECT 4180 4169 +CONECT 4181 4169 +CONECT 4182 4170 +CONECT 4183 4172 +CONECT 4184 4172 +CONECT 4185 4173 +CONECT 4186 4173 +CONECT 4187 4165 4188 4192 +CONECT 4188 4187 4189 4191 4193 +CONECT 4189 4188 4190 4197 +CONECT 4190 4189 +CONECT 4191 4188 4194 4195 4196 +CONECT 4192 4187 +CONECT 4193 4188 +CONECT 4194 4191 +CONECT 4195 4191 +CONECT 4196 4191 +CONECT 4197 4189 4198 4205 +CONECT 4198 4197 4199 4201 4206 +CONECT 4199 4198 4200 4214 +CONECT 4200 4199 +CONECT 4201 4198 4202 4207 4208 +CONECT 4202 4201 4203 4209 4210 +CONECT 4203 4202 4204 +CONECT 4204 4203 4211 4212 4213 +CONECT 4205 4197 +CONECT 4206 4198 +CONECT 4207 4201 +CONECT 4208 4201 +CONECT 4209 4202 +CONECT 4210 4202 +CONECT 4211 4204 +CONECT 4212 4204 +CONECT 4213 4204 +CONECT 4214 4199 4215 4224 +CONECT 4215 4214 4216 4218 4225 +CONECT 4216 4215 4217 4231 +CONECT 4217 4216 +CONECT 4218 4215 4219 4226 4227 +CONECT 4219 4218 4220 4221 +CONECT 4220 4219 4223 4228 +CONECT 4221 4219 4222 +CONECT 4222 4221 4223 4229 +CONECT 4223 4220 4222 4230 +CONECT 4224 4214 +CONECT 4225 4215 +CONECT 4226 4218 +CONECT 4227 4218 +CONECT 4228 4220 +CONECT 4229 4222 +CONECT 4230 4223 +CONECT 4231 4216 4232 4240 +CONECT 4232 4231 4233 4235 4241 +CONECT 4233 4232 4234 4253 +CONECT 4234 4233 +CONECT 4235 4232 4236 4242 4243 +CONECT 4236 4235 4237 4244 4245 +CONECT 4237 4236 4238 4246 4247 +CONECT 4238 4237 4239 4248 4249 +CONECT 4239 4238 4250 4251 4252 +CONECT 4240 4231 +CONECT 4241 4232 +CONECT 4242 4235 +CONECT 4243 4235 +CONECT 4244 4236 +CONECT 4245 4236 +CONECT 4246 4237 +CONECT 4247 4237 +CONECT 4248 4238 +CONECT 4249 4238 +CONECT 4250 4239 +CONECT 4251 4239 +CONECT 4252 4239 +CONECT 4253 4233 4254 4259 +CONECT 4254 4253 4255 4257 4260 +CONECT 4255 4254 4256 4267 +CONECT 4256 4255 +CONECT 4257 4254 4258 4261 4262 +CONECT 4258 4257 4259 4263 4264 +CONECT 4259 4253 4258 4265 4266 +CONECT 4260 4254 +CONECT 4261 4257 +CONECT 4262 4257 +CONECT 4263 4258 +CONECT 4264 4258 +CONECT 4265 4259 +CONECT 4266 4259 +CONECT 4267 4255 4268 4274 +CONECT 4268 4267 4269 4271 4275 +CONECT 4269 4268 4270 4283 +CONECT 4270 4269 +CONECT 4271 4268 4272 4273 4276 +CONECT 4272 4271 4277 4278 4279 +CONECT 4273 4271 4280 4281 4282 +CONECT 4274 4267 +CONECT 4275 4268 +CONECT 4276 4271 +CONECT 4277 4272 +CONECT 4278 4272 +CONECT 4279 4272 +CONECT 4280 4273 +CONECT 4281 4273 +CONECT 4282 4273 +CONECT 4283 4269 4284 4291 +CONECT 4284 4283 4285 4287 4292 +CONECT 4285 4284 4286 4302 +CONECT 4286 4285 +CONECT 4287 4284 4288 4289 4293 +CONECT 4288 4287 4290 4294 4295 +CONECT 4289 4287 4296 4297 4298 +CONECT 4290 4288 4299 4300 4301 +CONECT 4291 4283 +CONECT 4292 4284 +CONECT 4293 4287 +CONECT 4294 4288 +CONECT 4295 4288 +CONECT 4296 4289 +CONECT 4297 4289 +CONECT 4298 4289 +CONECT 4299 4290 +CONECT 4300 4290 +CONECT 4301 4290 +CONECT 4302 4285 4303 4310 +CONECT 4303 4302 4304 4306 4311 +CONECT 4304 4303 4305 4321 +CONECT 4305 4304 +CONECT 4306 4303 4307 4312 4313 +CONECT 4307 4306 4308 4309 4314 +CONECT 4308 4307 4315 4316 4317 +CONECT 4309 4307 4318 4319 4320 +CONECT 4310 4302 +CONECT 4311 4303 +CONECT 4312 4306 +CONECT 4313 4306 +CONECT 4314 4307 +CONECT 4315 4308 +CONECT 4316 4308 +CONECT 4317 4308 +CONECT 4318 4309 +CONECT 4319 4309 +CONECT 4320 4309 +CONECT 4321 4304 4322 4328 +CONECT 4322 4321 4323 4325 4329 +CONECT 4323 4322 4324 4337 +CONECT 4324 4323 +CONECT 4325 4322 4326 4327 4330 +CONECT 4326 4325 4331 4332 4333 +CONECT 4327 4325 4334 4335 4336 +CONECT 4328 4321 +CONECT 4329 4322 +CONECT 4330 4325 +CONECT 4331 4326 +CONECT 4332 4326 +CONECT 4333 4326 +CONECT 4334 4327 +CONECT 4335 4327 +CONECT 4336 4327 +CONECT 4337 4323 4338 4343 +CONECT 4338 4337 4339 4341 4344 +CONECT 4339 4338 4340 4351 +CONECT 4340 4339 +CONECT 4341 4338 4342 4345 4346 +CONECT 4342 4341 4343 4347 4348 +CONECT 4343 4337 4342 4349 4350 +CONECT 4344 4338 +CONECT 4345 4341 +CONECT 4346 4341 +CONECT 4347 4342 +CONECT 4348 4342 +CONECT 4349 4343 +CONECT 4350 4343 +CONECT 4351 4339 4352 4362 +CONECT 4352 4351 4353 4355 4363 +CONECT 4353 4352 4354 4371 +CONECT 4354 4353 +CONECT 4355 4352 4356 4364 4365 +CONECT 4356 4355 4357 4358 +CONECT 4357 4356 4359 4366 +CONECT 4358 4356 4360 4367 +CONECT 4359 4357 4361 4368 +CONECT 4360 4358 4361 4369 +CONECT 4361 4359 4360 4370 +CONECT 4362 4351 +CONECT 4363 4352 +CONECT 4364 4355 +CONECT 4365 4355 +CONECT 4366 4357 +CONECT 4367 4358 +CONECT 4368 4359 +CONECT 4369 4360 +CONECT 4370 4361 +CONECT 4371 4353 4372 4378 +CONECT 4372 4371 4373 4375 4379 +CONECT 4373 4372 4374 4385 +CONECT 4374 4373 +CONECT 4375 4372 4376 4377 4380 +CONECT 4376 4375 4382 4383 4384 +CONECT 4377 4375 4381 +CONECT 4378 4371 +CONECT 4379 4372 +CONECT 4380 4375 +CONECT 4381 4377 +CONECT 4382 4376 +CONECT 4383 4376 +CONECT 4384 4376 +CONECT 4385 4373 4386 4394 +CONECT 4386 4385 4387 4389 4395 +CONECT 4387 4386 4388 4400 +CONECT 4388 4387 +CONECT 4389 4386 4390 4396 4397 +CONECT 4390 4389 4391 4398 4399 +CONECT 4391 4390 4392 4393 +CONECT 4392 4391 +CONECT 4393 4391 +CONECT 4394 4385 +CONECT 4395 4386 +CONECT 4396 4389 +CONECT 4397 4389 +CONECT 4398 4390 +CONECT 4399 4390 +CONECT 4400 4387 4401 4410 +CONECT 4401 4400 4402 4404 4411 +CONECT 4402 4401 4403 4417 +CONECT 4403 4402 +CONECT 4404 4401 4405 4412 4413 +CONECT 4405 4404 4406 4407 +CONECT 4406 4405 4409 4414 +CONECT 4407 4405 4408 +CONECT 4408 4407 4409 4415 +CONECT 4409 4406 4408 4416 +CONECT 4410 4400 +CONECT 4411 4401 +CONECT 4412 4404 +CONECT 4413 4404 +CONECT 4414 4406 +CONECT 4415 4408 +CONECT 4416 4409 +CONECT 4417 4402 4418 4423 +CONECT 4418 4417 4419 4421 4424 +CONECT 4419 4418 4420 4431 +CONECT 4420 4419 +CONECT 4421 4418 4422 4425 4426 +CONECT 4422 4421 4423 4427 4428 +CONECT 4423 4417 4422 4429 4430 +CONECT 4424 4418 +CONECT 4425 4421 +CONECT 4426 4421 +CONECT 4427 4422 +CONECT 4428 4422 +CONECT 4429 4423 +CONECT 4430 4423 +CONECT 4431 4419 4432 4440 +CONECT 4432 4431 4433 4435 4441 +CONECT 4433 4432 4434 4446 +CONECT 4434 4433 +CONECT 4435 4432 4436 4442 4443 +CONECT 4436 4435 4437 4444 4445 +CONECT 4437 4436 4438 4439 +CONECT 4438 4437 +CONECT 4439 4437 +CONECT 4440 4431 +CONECT 4441 4432 +CONECT 4442 4435 +CONECT 4443 4435 +CONECT 4444 4436 +CONECT 4445 4436 +CONECT 4446 4433 4447 4455 +CONECT 4447 4446 4448 4450 4456 +CONECT 4448 4447 4449 4468 +CONECT 4449 4448 +CONECT 4450 4447 4451 4457 4458 +CONECT 4451 4450 4452 4459 4460 +CONECT 4452 4451 4453 4461 4462 +CONECT 4453 4452 4454 4463 4464 +CONECT 4454 4453 4465 4466 4467 +CONECT 4455 4446 +CONECT 4456 4447 +CONECT 4457 4450 +CONECT 4458 4450 +CONECT 4459 4451 +CONECT 4460 4451 +CONECT 4461 4452 +CONECT 4462 4452 +CONECT 4463 4453 +CONECT 4464 4453 +CONECT 4465 4454 +CONECT 4466 4454 +CONECT 4467 4454 +CONECT 4468 4448 4469 4477 +CONECT 4469 4468 4470 4472 4478 +CONECT 4470 4469 4471 4483 +CONECT 4471 4470 +CONECT 4472 4469 4473 4479 4480 +CONECT 4473 4472 4474 4481 4482 +CONECT 4474 4473 4475 4476 +CONECT 4475 4474 +CONECT 4476 4474 +CONECT 4477 4468 +CONECT 4478 4469 +CONECT 4479 4472 +CONECT 4480 4472 +CONECT 4481 4473 +CONECT 4482 4473 +CONECT 4483 4470 4484 4492 +CONECT 4484 4483 4485 4487 4493 +CONECT 4485 4484 4486 4505 +CONECT 4486 4485 +CONECT 4487 4484 4488 4494 4495 +CONECT 4488 4487 4489 4496 4497 +CONECT 4489 4488 4490 4498 4499 +CONECT 4490 4489 4491 4500 4501 +CONECT 4491 4490 4502 4503 4504 +CONECT 4492 4483 +CONECT 4493 4484 +CONECT 4494 4487 +CONECT 4495 4487 +CONECT 4496 4488 +CONECT 4497 4488 +CONECT 4498 4489 +CONECT 4499 4489 +CONECT 4500 4490 +CONECT 4501 4490 +CONECT 4502 4491 +CONECT 4503 4491 +CONECT 4504 4491 +CONECT 4505 4485 4506 4514 +CONECT 4506 4505 4507 4509 4515 +CONECT 4507 4506 4508 4527 +CONECT 4508 4507 +CONECT 4509 4506 4510 4516 4517 +CONECT 4510 4509 4511 4518 4519 +CONECT 4511 4510 4512 4520 4521 +CONECT 4512 4511 4513 4522 4523 +CONECT 4513 4512 4524 4525 4526 +CONECT 4514 4505 +CONECT 4515 4506 +CONECT 4516 4509 +CONECT 4517 4509 +CONECT 4518 4510 +CONECT 4519 4510 +CONECT 4520 4511 +CONECT 4521 4511 +CONECT 4522 4512 +CONECT 4523 4512 +CONECT 4524 4513 +CONECT 4525 4513 +CONECT 4526 4513 +CONECT 4527 4507 4528 4535 +CONECT 4528 4527 4529 4531 4536 +CONECT 4529 4528 4530 4544 +CONECT 4530 4529 +CONECT 4531 4528 4532 4537 4538 +CONECT 4532 4531 4533 4539 4540 +CONECT 4533 4532 4534 +CONECT 4534 4533 4541 4542 4543 +CONECT 4535 4527 +CONECT 4536 4528 +CONECT 4537 4531 +CONECT 4538 4531 +CONECT 4539 4532 +CONECT 4540 4532 +CONECT 4541 4534 +CONECT 4542 4534 +CONECT 4543 4534 +CONECT 4544 4529 4545 4552 +CONECT 4545 4544 4546 4548 4553 +CONECT 4546 4545 4547 4558 +CONECT 4547 4546 +CONECT 4548 4545 4549 4554 4555 +CONECT 4549 4548 4550 4551 +CONECT 4550 4549 4556 4557 +CONECT 4551 4549 +CONECT 4552 4544 +CONECT 4553 4545 +CONECT 4554 4548 +CONECT 4555 4548 +CONECT 4556 4550 +CONECT 4557 4550 +CONECT 4558 4546 4559 4566 +CONECT 4559 4558 4560 4562 4567 +CONECT 4560 4559 4561 4577 +CONECT 4561 4560 +CONECT 4562 4559 4563 4568 4569 +CONECT 4563 4562 4564 4565 4570 +CONECT 4564 4563 4571 4572 4573 +CONECT 4565 4563 4574 4575 4576 +CONECT 4566 4558 +CONECT 4567 4559 +CONECT 4568 4562 +CONECT 4569 4562 +CONECT 4570 4563 +CONECT 4571 4564 +CONECT 4572 4564 +CONECT 4573 4564 +CONECT 4574 4565 +CONECT 4575 4565 +CONECT 4576 4565 +CONECT 4577 4560 4578 4585 +CONECT 4578 4577 4579 4581 4586 +CONECT 4579 4578 4580 4594 +CONECT 4580 4579 +CONECT 4581 4578 4582 4587 4588 +CONECT 4582 4581 4583 4589 4590 +CONECT 4583 4582 4584 +CONECT 4584 4583 4591 4592 4593 +CONECT 4585 4577 +CONECT 4586 4578 +CONECT 4587 4581 +CONECT 4588 4581 +CONECT 4589 4582 +CONECT 4590 4582 +CONECT 4591 4584 +CONECT 4592 4584 +CONECT 4593 4584 +CONECT 4594 4579 4595 4602 +CONECT 4595 4594 4596 4598 4603 +CONECT 4596 4595 4597 4613 +CONECT 4597 4596 +CONECT 4598 4595 4599 4600 4604 +CONECT 4599 4598 4601 4605 4606 +CONECT 4600 4598 4607 4608 4609 +CONECT 4601 4599 4610 4611 4612 +CONECT 4602 4594 +CONECT 4603 4595 +CONECT 4604 4598 +CONECT 4605 4599 +CONECT 4606 4599 +CONECT 4607 4600 +CONECT 4608 4600 +CONECT 4609 4600 +CONECT 4610 4601 +CONECT 4611 4601 +CONECT 4612 4601 +CONECT 4613 4596 4614 4618 +CONECT 4614 4613 4615 4617 4619 +CONECT 4615 4614 4616 4623 +CONECT 4616 4615 +CONECT 4617 4614 4620 4621 4622 +CONECT 4618 4613 +CONECT 4619 4614 +CONECT 4620 4617 +CONECT 4621 4617 +CONECT 4622 4617 +CONECT 4623 4615 4624 4632 +CONECT 4624 4623 4625 4627 4633 +CONECT 4625 4624 4626 4640 +CONECT 4626 4625 +CONECT 4627 4624 4628 4634 4635 +CONECT 4628 4627 4629 4636 4637 +CONECT 4629 4628 4630 4631 +CONECT 4630 4629 4638 4639 +CONECT 4631 4629 +CONECT 4632 4623 +CONECT 4633 4624 +CONECT 4634 4627 +CONECT 4635 4627 +CONECT 4636 4628 +CONECT 4637 4628 +CONECT 4638 4630 +CONECT 4639 4630 +CONECT 4640 4625 4641 4644 +CONECT 4641 4640 4642 4645 4646 +CONECT 4642 4641 4643 4647 +CONECT 4643 4642 +CONECT 4644 4640 +CONECT 4645 4641 +CONECT 4646 4641 +CONECT 4647 4642 4648 4654 +CONECT 4648 4647 4649 4651 4655 +CONECT 4649 4648 4650 4663 +CONECT 4650 4649 +CONECT 4651 4648 4652 4653 4656 +CONECT 4652 4651 4657 4658 4659 +CONECT 4653 4651 4660 4661 4662 +CONECT 4654 4647 +CONECT 4655 4648 +CONECT 4656 4651 +CONECT 4657 4652 +CONECT 4658 4652 +CONECT 4659 4652 +CONECT 4660 4653 +CONECT 4661 4653 +CONECT 4662 4653 +CONECT 4663 4649 4664 4670 +CONECT 4664 4663 4665 4667 4671 +CONECT 4665 4664 4666 4677 +CONECT 4666 4665 +CONECT 4667 4664 4668 4669 4672 +CONECT 4668 4667 4674 4675 4676 +CONECT 4669 4667 4673 +CONECT 4670 4663 +CONECT 4671 4664 +CONECT 4672 4667 +CONECT 4673 4669 +CONECT 4674 4668 +CONECT 4675 4668 +CONECT 4676 4668 +CONECT 4677 4665 4678 4684 +CONECT 4678 4677 4679 4681 4685 +CONECT 4679 4678 4680 4691 +CONECT 4680 4679 +CONECT 4681 4678 4682 4683 4686 +CONECT 4682 4681 4688 4689 4690 +CONECT 4683 4681 4687 +CONECT 4684 4677 +CONECT 4685 4678 +CONECT 4686 4681 +CONECT 4687 4683 +CONECT 4688 4682 +CONECT 4689 4682 +CONECT 4690 4682 +CONECT 4691 4679 4692 4699 +CONECT 4692 4691 4693 4695 4700 +CONECT 4693 4692 4694 4710 +CONECT 4694 4693 +CONECT 4695 4692 4696 4697 4701 +CONECT 4696 4695 4698 4702 4703 +CONECT 4697 4695 4704 4705 4706 +CONECT 4698 4696 4707 4708 4709 +CONECT 4699 4691 +CONECT 4700 4692 +CONECT 4701 4695 +CONECT 4702 4696 +CONECT 4703 4696 +CONECT 4704 4697 +CONECT 4705 4697 +CONECT 4706 4697 +CONECT 4707 4698 +CONECT 4708 4698 +CONECT 4709 4698 +CONECT 4710 4693 4711 4718 +CONECT 4711 4710 4712 4714 4719 +CONECT 4712 4711 4713 4729 +CONECT 4713 4712 +CONECT 4714 4711 4715 4716 4720 +CONECT 4715 4714 4717 4721 4722 +CONECT 4716 4714 4723 4724 4725 +CONECT 4717 4715 4726 4727 4728 +CONECT 4718 4710 +CONECT 4719 4711 +CONECT 4720 4714 +CONECT 4721 4715 +CONECT 4722 4715 +CONECT 4723 4716 +CONECT 4724 4716 +CONECT 4725 4716 +CONECT 4726 4717 +CONECT 4727 4717 +CONECT 4728 4717 +CONECT 4729 4712 4730 4737 +CONECT 4730 4729 4731 4733 4738 +CONECT 4731 4730 4732 4741 +CONECT 4732 4731 +CONECT 4733 4730 4734 4739 4740 +CONECT 4734 4733 4735 4736 +CONECT 4735 4734 +CONECT 4736 4734 +CONECT 4737 4729 +CONECT 4738 4730 +CONECT 4739 4733 +CONECT 4740 4733 +CONECT 4741 4731 4742 4745 +CONECT 4742 4741 4743 4746 4747 +CONECT 4743 4742 4744 4748 +CONECT 4744 4743 +CONECT 4745 4741 +CONECT 4746 4742 +CONECT 4747 4742 +CONECT 4748 4743 4749 4756 +CONECT 4749 4748 4750 4752 4757 +CONECT 4750 4749 4751 4762 +CONECT 4751 4750 +CONECT 4752 4749 4753 4758 4759 +CONECT 4753 4752 4754 4755 +CONECT 4754 4753 4760 4761 +CONECT 4755 4753 +CONECT 4756 4748 +CONECT 4757 4749 +CONECT 4758 4752 +CONECT 4759 4752 +CONECT 4760 4754 +CONECT 4761 4754 +CONECT 4762 4750 4763 4769 +CONECT 4763 4762 4764 4766 4770 +CONECT 4764 4763 4765 4776 +CONECT 4765 4764 +CONECT 4766 4763 4767 4768 4771 +CONECT 4767 4766 4773 4774 4775 +CONECT 4768 4766 4772 +CONECT 4769 4762 +CONECT 4770 4763 +CONECT 4771 4766 +CONECT 4772 4768 +CONECT 4773 4767 +CONECT 4774 4767 +CONECT 4775 4767 +CONECT 4776 4764 4777 4785 +CONECT 4777 4776 4778 4780 4786 +CONECT 4778 4777 4779 4791 +CONECT 4779 4778 +CONECT 4780 4777 4781 4787 4788 +CONECT 4781 4780 4782 4789 4790 +CONECT 4782 4781 4783 4784 +CONECT 4783 4782 +CONECT 4784 4782 +CONECT 4785 4776 +CONECT 4786 4777 +CONECT 4787 4780 +CONECT 4788 4780 +CONECT 4789 4781 +CONECT 4790 4781 +CONECT 4791 4778 4792 4802 +CONECT 4792 4791 4793 4795 4803 +CONECT 4793 4792 4794 4811 +CONECT 4794 4793 +CONECT 4795 4792 4796 4804 4805 +CONECT 4796 4795 4797 4798 +CONECT 4797 4796 4799 4806 +CONECT 4798 4796 4800 4807 +CONECT 4799 4797 4801 4808 +CONECT 4800 4798 4801 4809 +CONECT 4801 4799 4800 4810 +CONECT 4802 4791 +CONECT 4803 4792 +CONECT 4804 4795 +CONECT 4805 4795 +CONECT 4806 4797 +CONECT 4807 4798 +CONECT 4808 4799 +CONECT 4809 4800 +CONECT 4810 4801 +CONECT 4811 4793 4812 4820 +CONECT 4812 4811 4813 4815 4821 +CONECT 4813 4812 4814 4826 +CONECT 4814 4813 +CONECT 4815 4812 4816 4822 4823 +CONECT 4816 4815 4817 4824 4825 +CONECT 4817 4816 4818 4819 +CONECT 4818 4817 +CONECT 4819 4817 +CONECT 4820 4811 +CONECT 4821 4812 +CONECT 4822 4815 +CONECT 4823 4815 +CONECT 4824 4816 +CONECT 4825 4816 +CONECT 4826 4813 4827 4835 +CONECT 4827 4826 4828 4830 4836 +CONECT 4828 4827 4829 4848 +CONECT 4829 4828 +CONECT 4830 4827 4831 4837 4838 +CONECT 4831 4830 4832 4839 4840 +CONECT 4832 4831 4833 4841 4842 +CONECT 4833 4832 4834 4843 4844 +CONECT 4834 4833 4845 4846 4847 +CONECT 4835 4826 +CONECT 4836 4827 +CONECT 4837 4830 +CONECT 4838 4830 +CONECT 4839 4831 +CONECT 4840 4831 +CONECT 4841 4832 +CONECT 4842 4832 +CONECT 4843 4833 +CONECT 4844 4833 +CONECT 4845 4834 +CONECT 4846 4834 +CONECT 4847 4834 +CONECT 4848 4828 4849 4856 +CONECT 4849 4848 4850 4852 4857 +CONECT 4850 4849 4851 4867 +CONECT 4851 4850 +CONECT 4852 4849 4853 4858 4859 +CONECT 4853 4852 4854 4855 4860 +CONECT 4854 4853 4861 4862 4863 +CONECT 4855 4853 4864 4865 4866 +CONECT 4856 4848 +CONECT 4857 4849 +CONECT 4858 4852 +CONECT 4859 4852 +CONECT 4860 4853 +CONECT 4861 4854 +CONECT 4862 4854 +CONECT 4863 4854 +CONECT 4864 4855 +CONECT 4865 4855 +CONECT 4866 4855 +CONECT 4867 4850 4868 4872 +CONECT 4868 4867 4869 4871 4873 +CONECT 4869 4868 4870 4877 +CONECT 4870 4869 +CONECT 4871 4868 4874 4875 4876 +CONECT 4872 4867 +CONECT 4873 4868 +CONECT 4874 4871 +CONECT 4875 4871 +CONECT 4876 4871 +CONECT 4877 4869 4878 4885 +CONECT 4878 4877 4879 4881 4886 +CONECT 4879 4878 4880 4889 +CONECT 4880 4879 +CONECT 4881 4878 4882 4887 4888 +CONECT 4882 4881 4883 4884 +CONECT 4883 4882 +CONECT 4884 4882 +CONECT 4885 4877 +CONECT 4886 4878 +CONECT 4887 4881 +CONECT 4888 4881 +CONECT 4889 4879 4890 4901 +CONECT 4890 4889 4891 4893 4902 +CONECT 4891 4890 4892 4910 +CONECT 4892 4891 +CONECT 4893 4890 4894 4903 4904 +CONECT 4894 4893 4895 4896 +CONECT 4895 4894 4897 4905 +CONECT 4896 4894 4898 4906 +CONECT 4897 4895 4899 4907 +CONECT 4898 4896 4899 4908 +CONECT 4899 4897 4898 4900 +CONECT 4900 4899 4909 +CONECT 4901 4889 +CONECT 4902 4890 +CONECT 4903 4893 +CONECT 4904 4893 +CONECT 4905 4895 +CONECT 4906 4896 +CONECT 4907 4897 +CONECT 4908 4898 +CONECT 4909 4900 +CONECT 4910 4891 4911 4918 +CONECT 4911 4910 4912 4914 4919 +CONECT 4912 4911 4913 4924 +CONECT 4913 4912 +CONECT 4914 4911 4915 4920 4921 +CONECT 4915 4914 4916 4917 +CONECT 4916 4915 4922 4923 +CONECT 4917 4915 +CONECT 4918 4910 +CONECT 4919 4911 +CONECT 4920 4914 +CONECT 4921 4914 +CONECT 4922 4916 +CONECT 4923 4916 +CONECT 4924 4912 4925 4935 +CONECT 4925 4924 4926 4928 4936 +CONECT 4926 4925 4927 4944 +CONECT 4927 4926 +CONECT 4928 4925 4929 4937 4938 +CONECT 4929 4928 4930 4931 +CONECT 4930 4929 4932 4939 +CONECT 4931 4929 4933 4940 +CONECT 4932 4930 4934 4941 +CONECT 4933 4931 4934 4942 +CONECT 4934 4932 4933 4943 +CONECT 4935 4924 +CONECT 4936 4925 +CONECT 4937 4928 +CONECT 4938 4928 +CONECT 4939 4930 +CONECT 4940 4931 +CONECT 4941 4932 +CONECT 4942 4933 +CONECT 4943 4934 +CONECT 4944 4926 4945 4952 +CONECT 4945 4944 4946 4948 4953 +CONECT 4946 4945 4947 4958 +CONECT 4947 4946 +CONECT 4948 4945 4949 4954 4955 +CONECT 4949 4948 4950 4951 +CONECT 4950 4949 4956 4957 +CONECT 4951 4949 +CONECT 4952 4944 +CONECT 4953 4945 +CONECT 4954 4948 +CONECT 4955 4948 +CONECT 4956 4950 +CONECT 4957 4950 +CONECT 4958 4946 4959 4967 +CONECT 4959 4958 4960 4962 4968 +CONECT 4960 4959 4961 4973 +CONECT 4961 4960 +CONECT 4962 4959 4963 4969 4970 +CONECT 4963 4962 4964 4971 4972 +CONECT 4964 4963 4965 4966 +CONECT 4965 4964 +CONECT 4966 4964 +CONECT 4967 4958 +CONECT 4968 4959 +CONECT 4969 4962 +CONECT 4970 4962 +CONECT 4971 4963 +CONECT 4972 4963 +CONECT 4973 4960 4974 4979 +CONECT 4974 4973 4975 4977 4980 +CONECT 4975 4974 4976 4984 +CONECT 4976 4975 +CONECT 4977 4974 4978 4981 4982 +CONECT 4978 4977 4983 +CONECT 4979 4973 +CONECT 4980 4974 +CONECT 4981 4977 +CONECT 4982 4977 +CONECT 4983 4978 +CONECT 4984 4975 4985 4990 +CONECT 4985 4984 4986 4988 4991 +CONECT 4986 4985 4987 4998 +CONECT 4987 4986 +CONECT 4988 4985 4989 4992 4993 +CONECT 4989 4988 4990 4994 4995 +CONECT 4990 4984 4989 4996 4997 +CONECT 4991 4985 +CONECT 4992 4988 +CONECT 4993 4988 +CONECT 4994 4989 +CONECT 4995 4989 +CONECT 4996 4990 +CONECT 4997 4990 +CONECT 4998 4986 4999 5004 +CONECT 4999 4998 5000 5002 5005 +CONECT 5000 4999 5001 5009 +CONECT 5001 5000 +CONECT 5002 4999 5003 5006 5007 +CONECT 5003 5002 5008 +CONECT 5004 4998 +CONECT 5005 4999 +CONECT 5006 5002 +CONECT 5007 5002 +CONECT 5008 5003 +CONECT 5009 5000 5010 5017 +CONECT 5010 5009 5011 5013 5018 +CONECT 5011 5010 5012 5023 +CONECT 5012 5011 +CONECT 5013 5010 5014 5019 5020 +CONECT 5014 5013 5015 5016 +CONECT 5015 5014 5021 5022 +CONECT 5016 5014 +CONECT 5017 5009 +CONECT 5018 5010 +CONECT 5019 5013 +CONECT 5020 5013 +CONECT 5021 5015 +CONECT 5022 5015 +CONECT 5023 5011 5024 5029 +CONECT 5024 5023 5025 5027 5030 +CONECT 5025 5024 5026 5037 +CONECT 5026 5025 +CONECT 5027 5024 5028 5031 5032 +CONECT 5028 5027 5029 5033 5034 +CONECT 5029 5023 5028 5035 5036 +CONECT 5030 5024 +CONECT 5031 5027 +CONECT 5032 5027 +CONECT 5033 5028 +CONECT 5034 5028 +CONECT 5035 5029 +CONECT 5036 5029 +CONECT 5037 5025 5038 5044 +CONECT 5038 5037 5039 5041 5045 +CONECT 5039 5038 5040 5053 +CONECT 5040 5039 +CONECT 5041 5038 5042 5043 5046 +CONECT 5042 5041 5047 5048 5049 +CONECT 5043 5041 5050 5051 5052 +CONECT 5044 5037 +CONECT 5045 5038 +CONECT 5046 5041 +CONECT 5047 5042 +CONECT 5048 5042 +CONECT 5049 5042 +CONECT 5050 5043 +CONECT 5051 5043 +CONECT 5052 5043 +CONECT 5053 5039 5054 5064 +CONECT 5054 5053 5055 5057 5065 +CONECT 5055 5054 5056 5077 +CONECT 5056 5055 +CONECT 5057 5054 5058 5066 5067 +CONECT 5058 5057 5059 5068 5069 +CONECT 5059 5058 5060 5070 5071 +CONECT 5060 5059 5061 5072 +CONECT 5061 5060 5062 5063 +CONECT 5062 5061 5073 5074 +CONECT 5063 5061 5075 5076 +CONECT 5064 5053 +CONECT 5065 5054 +CONECT 5066 5057 +CONECT 5067 5057 +CONECT 5068 5058 +CONECT 5069 5058 +CONECT 5070 5059 +CONECT 5071 5059 +CONECT 5072 5060 +CONECT 5073 5062 +CONECT 5074 5062 +CONECT 5075 5063 +CONECT 5076 5063 +CONECT 5077 5055 5078 5081 +CONECT 5078 5077 5079 5082 5083 +CONECT 5079 5078 5080 5084 +CONECT 5080 5079 +CONECT 5081 5077 +CONECT 5082 5078 +CONECT 5083 5078 +CONECT 5084 5079 5085 5096 +CONECT 5085 5084 5086 5088 5097 +CONECT 5086 5085 5087 5105 +CONECT 5087 5086 +CONECT 5088 5085 5089 5098 5099 +CONECT 5089 5088 5090 5091 +CONECT 5090 5089 5092 5100 +CONECT 5091 5089 5093 5101 +CONECT 5092 5090 5094 5102 +CONECT 5093 5091 5094 5103 +CONECT 5094 5092 5093 5095 +CONECT 5095 5094 5104 +CONECT 5096 5084 +CONECT 5097 5085 +CONECT 5098 5088 +CONECT 5099 5088 +CONECT 5100 5090 +CONECT 5101 5091 +CONECT 5102 5092 +CONECT 5103 5093 +CONECT 5104 5095 +CONECT 5105 5086 5106 5109 +CONECT 5106 5105 5107 5110 5111 +CONECT 5107 5106 5108 5112 +CONECT 5108 5107 +CONECT 5109 5105 +CONECT 5110 5106 +CONECT 5111 5106 +CONECT 5112 5107 5113 5120 +CONECT 5113 5112 5114 5116 5121 +CONECT 5114 5113 5115 5131 +CONECT 5115 5114 +CONECT 5116 5113 5117 5118 5122 +CONECT 5117 5116 5119 5123 5124 +CONECT 5118 5116 5125 5126 5127 +CONECT 5119 5117 5128 5129 5130 +CONECT 5120 5112 +CONECT 5121 5113 +CONECT 5122 5116 +CONECT 5123 5117 +CONECT 5124 5117 +CONECT 5125 5118 +CONECT 5126 5118 +CONECT 5127 5118 +CONECT 5128 5119 +CONECT 5129 5119 +CONECT 5130 5119 +CONECT 5131 5114 5132 5144 +CONECT 5132 5131 5133 5135 5145 +CONECT 5133 5132 5134 5143 +CONECT 5134 5133 +CONECT 5135 5132 5136 5146 5147 +CONECT 5136 5135 5137 5138 +CONECT 5137 5136 5139 5148 +CONECT 5138 5136 5140 5149 +CONECT 5139 5137 5141 5150 +CONECT 5140 5138 5141 5151 +CONECT 5141 5139 5140 5142 +CONECT 5142 5141 5152 +CONECT 5143 5133 +CONECT 5144 5131 +CONECT 5145 5132 +CONECT 5146 5135 +CONECT 5147 5135 +CONECT 5148 5137 +CONECT 5149 5138 +CONECT 5150 5139 +CONECT 5151 5140 +CONECT 5152 5142 +END diff --git a/prolif/data/implicitHbond/README.md b/prolif/data/implicitHbond/README.md new file mode 100644 index 00000000..bf7570cd --- /dev/null +++ b/prolif/data/implicitHbond/README.md @@ -0,0 +1,17 @@ +The example `1s2g__1__1.A_2.C__1.D` is originally from PLINDER tutorial dataset. + +Raw file from PLINDER: +* `ligand_files/1.D.sdf` +* `receptor.pdb` + +A manually modified version of `receptor.pdb` by replacing resname `HIS` to `HSD` was tested for certain protonated state. +* `receptor_hsd.pdb` + +Suggested by [our PDB tutorial](https://prolif.readthedocs.io/en/latest/notebooks/pdb.html#pdb): +The protonated protein was prepared with [PypKa](https://pypka.org/) and its default settings. +* `receptor_ph7_amber.pdb` +However, some atoms are too close to recognize bonds correctly. Need to fix manually. +* `receptor_ph7_amber2.pdb` + +The protonated ligand was prepared by PyMOL3. +* `ligand_files/1.D_protonated.sdf` \ No newline at end of file diff --git a/prolif/data/protein_helper/ben_test.pdb b/prolif/data/protein_helper/ben_test.pdb new file mode 100644 index 00000000..6001a13d --- /dev/null +++ b/prolif/data/protein_helper/ben_test.pdb @@ -0,0 +1,28 @@ +CRYST1 65.907 83.107 154.787 90.00 90.00 90.00 P 21 21 21 1 +HETATM 1 C BEN A 246 17.517 38.444 69.099 1.00 12.71 C +HETATM 2 C1 BEN A 246 18.765 38.300 68.471 1.00 12.25 C +HETATM 3 N1 BEN A 246 16.406 38.472 68.389 1.00 11.70 N +HETATM 4 C2 BEN A 246 19.941 38.210 69.209 1.00 12.62 C +HETATM 5 N2 BEN A 246 17.357 38.393 70.420 1.00 12.18 N +HETATM 6 C3 BEN A 246 21.162 38.010 68.564 1.00 14.16 C +HETATM 7 C4 BEN A 246 21.222 37.898 67.177 1.00 12.36 C +HETATM 8 C5 BEN A 246 20.063 37.987 66.434 1.00 11.06 C +HETATM 9 C6 BEN A 246 18.852 38.185 67.083 1.00 12.48 C +HETATM 10 H02 BEN A 246 16.451 38.453 67.380 1.00 11.70 H +HETATM 11 H03 BEN A 246 18.163 38.311 71.023 1.00 12.18 H +HETATM 12 H04 BEN A 246 16.430 38.436 70.818 1.00 12.18 H +HETATM 13 H05 BEN A 246 19.908 38.296 70.295 1.00 12.62 H +HETATM 14 H06 BEN A 246 22.078 37.941 69.151 1.00 14.16 H +HETATM 15 H07 BEN A 246 22.180 37.741 66.681 1.00 12.36 H +HETATM 16 H08 BEN A 246 20.098 37.903 65.348 1.00 11.06 H +HETATM 17 H09 BEN A 246 17.940 38.253 66.490 1.00 12.48 H +CONECT 1 2 3 5 +CONECT 2 1 4 9 +CONECT 3 1 10 11 +CONECT 4 2 6 14 +CONECT 5 1 12 13 +CONECT 10 3 +CONECT 11 3 +CONECT 12 5 +CONECT 13 5 +END diff --git a/prolif/data/protein_helper/templates/ACE.cif b/prolif/data/protein_helper/templates/ACE.cif new file mode 100644 index 00000000..9439c245 --- /dev/null +++ b/prolif/data/protein_helper/templates/ACE.cif @@ -0,0 +1,162 @@ +data_ACE +# +_chem_comp.id ACE +_chem_comp.name "ACETYL GROUP" +_chem_comp.type NON-POLYMER +_chem_comp.pdbx_type HETAIN +_chem_comp.formula "C2 H4 O" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2024-12-23 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ACU +_chem_comp.formula_weight 44.053 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code ACE +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code ? +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI +_chem_comp.pdbx_pcm Y +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_model_Cartn_x_ideal +_chem_comp_atom.pdbx_model_Cartn_y_ideal +_chem_comp_atom.pdbx_model_Cartn_z_ideal +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +ACE C C C 0 1 N N N Y N Y 0.772 -10.072 6.578 -0.133 0.453 0.000 C ACE 1 +ACE O O O 0 1 N N N Y N Y 1.973 -10.223 6.862 -1.113 -0.252 0.000 O ACE 2 +ACE CH3 CH3 C 0 1 N N N N N N -0.322 -10.677 7.405 1.241 -0.167 0.000 CH3 ACE 3 +ACE H H H 0 1 N N N Y N Y 0.685 -9.453 5.669 -0.240 1.528 0.000 H ACE 4 +ACE H1 1H H 0 1 N N N N N N -1.191 -10.444 7.018 1.360 -0.785 0.890 H1 ACE 5 +ACE H2 2H H 0 1 N N N N N N -0.269 -10.331 8.320 1.360 -0.785 -0.890 H2 ACE 6 +ACE H3 3H H 0 1 N N N N N N -0.221 -11.652 7.418 1.995 0.620 0.000 H3 ACE 7 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +ACE C O DOUB N N 1 +ACE C CH3 SING N N 2 +ACE C H SING N N 3 +ACE CH3 H1 SING N N 4 +ACE CH3 H2 SING N N 5 +ACE CH3 H3 SING N N 6 +# +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +ACE SMILES ACDLabs 10.04 O=CC +ACE SMILES_CANONICAL CACTVS 3.341 CC=O +ACE SMILES CACTVS 3.341 CC=O +ACE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC=O +ACE SMILES "OpenEye OEToolkits" 1.5.0 CC=O +ACE InChI InChI 1.03 InChI=1S/C2H4O/c1-2-3/h2H,1H3 +ACE InChIKey InChI 1.03 IKHGUXGNUITLKF-UHFFFAOYSA-N +# +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +ACE "SYSTEMATIC NAME" ACDLabs 10.04 acetaldehyde +ACE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethanal +# +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +ACE "Create component" 1999-07-08 EBI +ACE "Modify descriptor" 2011-06-04 RCSB +ACE "Modify backbone" 2023-11-03 PDBE +ACE "Modify PCM" 2024-09-27 PDBE +ACE "Modify PCM" 2024-12-23 PDBJ +# +loop_ +_pdbx_chem_comp_pcm.pcm_id +_pdbx_chem_comp_pcm.comp_id +_pdbx_chem_comp_pcm.modified_residue_id +_pdbx_chem_comp_pcm.type +_pdbx_chem_comp_pcm.category +_pdbx_chem_comp_pcm.position +_pdbx_chem_comp_pcm.polypeptide_position +_pdbx_chem_comp_pcm.comp_id_linking_atom +_pdbx_chem_comp_pcm.modified_residue_id_linking_atom +_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession +_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession +1 ACE ALA None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? PTM-0199 ? +2 ACE VAL None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? PTM-0210 ? +3 ACE ILE None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? PTM-0204 ? +4 ACE MET None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? PTM-0205 ? +5 ACE TYR None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? PTM-0209 ? +6 ACE SER None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? PTM-0207 ? +7 ACE THR None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? PTM-0208 ? +8 ACE ARG None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? PTM-0180 ? +9 ACE ASP None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? PTM-0200 ? +10 ACE GLU None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? PTM-0202 ? +11 ACE CYS None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? PTM-0201 ? +12 ACE GLY None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? PTM-0203 ? +13 ACE PRO None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? PTM-0206 ? +14 ACE LEU None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +15 ACE PHE None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +16 ACE TRP None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +17 ACE ASN None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +18 ACE GLN None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +19 ACE HIS None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +20 ACE LYS None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +21 ACE DPR None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +22 ACE DAL None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +23 ACE DCY None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +24 ACE DTY None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +25 ACE DVA None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +26 ACE DAS None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +27 ACE DPN None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +28 ACE DTR None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +29 ACE DAR None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +30 ACE DTH None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +31 ACE DLE None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +32 ACE DHI None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +33 ACE DSN None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +34 ACE DGL None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +35 ACE DLY None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +36 ACE MED None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +37 ACE DSG None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +38 ACE DIL None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +39 ACE DGN None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +40 ACE PYL None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +41 ACE SEC None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +42 ACE ? None "Terminal acetylation" "Amino-acid backbone" N-terminal ? ? ? ? +# diff --git a/prolif/data/protein_helper/templates/BEN.cif b/prolif/data/protein_helper/templates/BEN.cif new file mode 100644 index 00000000..dbe6801b --- /dev/null +++ b/prolif/data/protein_helper/templates/BEN.cif @@ -0,0 +1,121 @@ +data_BEN +# +_chem_comp.id BEN +_chem_comp.name BENZAMIDINE +_chem_comp.type NON-POLYMER +_chem_comp.pdbx_type HETAIN +_chem_comp.formula "C7 H8 N2" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces BDN +_chem_comp.formula_weight 120.152 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code BEN +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1CC7 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site PDBJ +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_model_Cartn_x_ideal +_chem_comp_atom.pdbx_model_Cartn_y_ideal +_chem_comp_atom.pdbx_model_Cartn_z_ideal +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +BEN C1 C1 C 0 1 Y N N 6.724 10.069 20.638 -0.023 -0.000 0.207 C1 BEN 1 +BEN C2 C2 C 0 1 Y N N 5.992 9.273 19.790 -1.211 0.000 -0.524 C2 BEN 2 +BEN C3 C3 C 0 1 Y N N 6.536 8.622 18.685 -1.168 0.000 -1.903 C3 BEN 3 +BEN C4 C4 C 0 1 Y N N 7.912 8.859 18.402 0.048 -0.000 -2.560 C4 BEN 4 +BEN C5 C5 C 0 1 Y N N 8.666 9.739 19.180 1.230 -0.002 -1.840 C5 BEN 5 +BEN C6 C6 C 0 1 Y N N 8.078 10.313 20.307 1.200 0.004 -0.461 C6 BEN 6 +BEN C C C 0 1 N N N 6.165 10.646 21.844 -0.062 -0.000 1.687 C BEN 7 +BEN N1 N1 N 0 1 N N N 6.905 10.765 22.901 -1.206 0.000 2.309 N1 BEN 8 +BEN N2 N2 N 0 1 N N N 4.866 11.058 21.813 1.112 -0.001 2.407 N2 BEN 9 +BEN H2 H2 H 0 1 N N N 4.917 9.150 20.006 -2.161 0.000 -0.012 H2 BEN 10 +BEN H3 H3 H 0 1 N N N 5.911 7.955 18.067 -2.087 0.000 -2.470 H3 BEN 11 +BEN H4 H4 H 0 1 N N N 8.406 8.348 17.558 0.076 -0.001 -3.640 H4 BEN 12 +BEN H5 H5 H 0 1 N N N 9.708 9.976 18.908 2.177 -0.003 -2.359 H5 BEN 13 +BEN H6 H6 H 0 1 N N N 8.692 10.969 20.945 2.123 0.004 0.099 H6 BEN 14 +BEN HN1 HN1 H 0 1 N N N 7.277 10.307 22.069 -2.033 0.000 1.802 HN1 BEN 15 +BEN HN21 1HN2 H 0 0 N N N 4.472 11.464 22.661 1.087 -0.001 3.377 HN21 BEN 16 +BEN HN22 2HN2 H 0 0 N N N 4.276 10.283 21.508 1.965 -0.005 1.944 HN22 BEN 17 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +BEN C1 C2 UNK Y N 1 +BEN C1 C6 UNK Y N 2 +BEN C1 C UNK N N 3 +BEN C2 C3 UNK Y N 4 +BEN C2 H2 UNK N N 5 +BEN C3 C4 UNK Y N 6 +BEN C3 H3 UNK N N 7 +BEN C4 C5 UNK Y N 8 +BEN C4 H4 UNK N N 9 +BEN C5 C6 UNK Y N 10 +BEN C5 H5 SING N N 11 +BEN C6 H6 SING N N 12 +BEN C N1 DOUB N E 13 +BEN C N2 SING N N 14 +BEN N1 HN1 SING N N 15 +BEN N2 HN21 SING N N 16 +BEN N2 HN22 SING N N 17 +# +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +BEN SMILES ACDLabs 10.04 "[N@H]=C(N)c1ccccc1" +BEN SMILES_CANONICAL CACTVS 3.341 "NC(=N)c1ccccc1" +BEN SMILES CACTVS 3.341 "NC(=N)c1ccccc1" +BEN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\c1ccccc1)/N" +BEN SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1ccccc1)N" +BEN InChI InChI 1.03 "InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)" +BEN InChIKey InChI 1.03 PXXJHWLDUBFPOL-UHFFFAOYSA-N +# +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +BEN "SYSTEMATIC NAME" ACDLabs 10.04 benzenecarboximidamide +BEN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 benzenecarboximidamide +# +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +BEN "Create component" 1999-07-08 PDBJ +BEN "Modify descriptor" 2011-06-04 RCSB +# diff --git a/prolif/data/protein_helper/templates/NME.cif b/prolif/data/protein_helper/templates/NME.cif new file mode 100644 index 00000000..8017d346 --- /dev/null +++ b/prolif/data/protein_helper/templates/NME.cif @@ -0,0 +1,105 @@ +data_NME +# +_chem_comp.id NME +_chem_comp.name METHYLAMINE +_chem_comp.type NON-POLYMER +_chem_comp.pdbx_type ATOMP +_chem_comp.formula "C H5 N" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2024-09-27 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 31.057 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code NME +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1APW +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB +_chem_comp.pdbx_pcm N +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_model_Cartn_x_ideal +_chem_comp_atom.pdbx_model_Cartn_y_ideal +_chem_comp_atom.pdbx_model_Cartn_z_ideal +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +NME N N N 0 1 N N N N N N 25.525 12.865 23.856 0.720 0.000 -0.067 N NME 1 +NME C C C 0 1 N N N N N N 26.662 12.636 24.801 -0.747 -0.000 0.011 C NME 2 +NME HN1 HN1 H 0 1 N Y N N N N 24.669 12.916 24.370 1.105 0.832 0.356 HN1 NME 3 +NME HN2 HN2 H 0 1 N N N N N N 25.669 13.723 23.363 1.105 -0.831 0.356 HN2 NME 4 +NME H1 H1 H 0 1 N N N N N N 27.604 12.580 24.236 -1.138 -0.872 -0.513 H1 NME 5 +NME H2 H2 H 0 1 N N N N N N 26.715 13.468 25.519 -1.055 -0.036 1.056 H2 NME 6 +NME H3 H3 H 0 1 N N N N N N 26.503 11.692 25.343 -1.135 0.907 -0.452 H3 NME 7 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +NME N C SING N N 1 +NME N HN1 SING N N 2 +NME N HN2 SING N N 3 +NME C H1 SING N N 4 +NME C H2 SING N N 5 +NME C H3 SING N N 6 +# +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +NME SMILES ACDLabs 12.01 NC +NME SMILES_CANONICAL CACTVS 3.370 CN +NME SMILES CACTVS 3.370 CN +NME SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CN +NME SMILES "OpenEye OEToolkits" 1.7.0 CN +NME InChI InChI 1.03 InChI=1S/CH5N/c1-2/h2H2,1H3 +NME InChIKey InChI 1.03 BAVYZALUXZFZLV-UHFFFAOYSA-N +# +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +NME "SYSTEMATIC NAME" ACDLabs 12.01 methanamine +NME "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 methanamine +# +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +NME "Create component" 1999-07-08 RCSB +NME "Modify descriptor" 2011-06-04 RCSB +NME "Modify PCM" 2024-09-27 PDBE +# diff --git a/prolif/data/protein_helper/templates/TPO.cif b/prolif/data/protein_helper/templates/TPO.cif new file mode 100644 index 00000000..250846c2 --- /dev/null +++ b/prolif/data/protein_helper/templates/TPO.cif @@ -0,0 +1,155 @@ +data_TPO +# +_chem_comp.id TPO +_chem_comp.name PHOSPHOTHREONINE +_chem_comp.type "L-PEPTIDE LINKING" +_chem_comp.pdbx_type ATOMP +_chem_comp.formula "C4 H10 N O6 P" +_chem_comp.mon_nstd_parent_comp_id THR +_chem_comp.pdbx_synonyms PHOSPHONOTHREONINE +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2024-09-27 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 199.099 +_chem_comp.one_letter_code T +_chem_comp.three_letter_code TPO +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1FMO +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI +_chem_comp.pdbx_pcm Y +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_model_Cartn_x_ideal +_chem_comp_atom.pdbx_model_Cartn_y_ideal +_chem_comp_atom.pdbx_model_Cartn_z_ideal +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +TPO N N N 0 1 N N N Y Y N 21.891 2.133 -14.748 1.153 -1.040 2.377 N TPO 1 +TPO CA CA C 0 1 N N S Y N N 22.318 2.994 -13.673 0.572 0.199 1.844 CA TPO 2 +TPO CB CB C 0 1 N N R N N N 21.313 4.075 -13.361 1.111 0.449 0.434 CB TPO 3 +TPO CG2 CG2 C 0 1 N N N N N N 21.837 5.045 -12.302 2.634 0.580 0.485 CG2 TPO 4 +TPO OG1 OG1 O 0 1 N N N N N N 20.898 4.716 -14.523 0.755 -0.645 -0.412 OG1 TPO 5 +TPO P P P 0 1 N N N N N N 19.424 4.424 -14.993 -0.142 -0.039 -1.603 P TPO 6 +TPO O1P O1P O 0 1 N N N N N N 19.358 5.014 -16.321 0.644 0.968 -2.350 O1P TPO 7 +TPO O2P O2P O 0 1 N N N N N N 19.243 2.986 -14.834 -0.580 -1.224 -2.601 O2P TPO 8 +TPO O3P O3P O 0 1 N N N N N N 18.506 5.082 -14.021 -1.456 0.656 -0.985 O3P TPO 9 +TPO C C C 0 1 N N N Y N Y 22.539 2.278 -12.384 -0.927 0.070 1.794 C TPO 10 +TPO O O O 0 1 N N N Y N Y 21.778 1.390 -12.005 -1.435 -1.012 1.626 O TPO 11 +TPO OXT OXT O 0 1 N Y N Y N Y 23.582 2.721 -11.720 -1.700 1.159 1.935 OXT TPO 12 +TPO H H H 0 1 N N N Y Y N 22.570 1.402 -14.958 2.154 -0.949 2.296 H TPO 13 +TPO H2 2HN H 0 1 N Y N Y Y N 21.663 2.673 -15.582 0.877 -1.782 1.751 H2 TPO 14 +TPO HA HA H 0 1 N N N Y N N 23.275 3.418 -14.056 0.844 1.034 2.490 HA TPO 15 +TPO HB HB H 0 1 N N N N N N 20.410 3.593 -12.916 0.680 1.369 0.039 HB TPO 16 +TPO HG21 1HG2 H 0 0 N N N N N N 21.094 5.844 -12.071 3.065 -0.339 0.881 HG21 TPO 17 +TPO HG22 2HG2 H 0 0 N N N N N N 22.154 4.506 -11.378 3.018 0.758 -0.518 HG22 TPO 18 +TPO HG23 3HG2 H 0 0 N N N N N N 22.821 5.477 -12.598 2.906 1.415 1.131 HG23 TPO 19 +TPO HOP2 2HOP H 0 0 N N N N N N 18.353 2.809 -15.117 -1.114 -0.819 -3.298 HOP2 TPO 20 +TPO HOP3 3HOP H 0 0 N N N N N N 17.616 4.905 -14.304 -1.938 -0.033 -0.509 HOP3 TPO 21 +TPO HXT HXT H 0 1 N Y N Y N Y 23.722 2.264 -10.898 -2.662 1.076 1.902 HXT TPO 22 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +TPO N CA SING N N 1 +TPO N H SING N N 2 +TPO N H2 SING N N 3 +TPO CA CB SING N N 4 +TPO CA C SING N N 5 +TPO CA HA SING N N 6 +TPO CB CG2 SING N N 7 +TPO CB OG1 SING N N 8 +TPO CB HB SING N N 9 +TPO CG2 HG21 SING N N 10 +TPO CG2 HG22 SING N N 11 +TPO CG2 HG23 SING N N 12 +TPO OG1 P SING N N 13 +TPO P O1P DOUB N N 14 +TPO P O2P SING N N 15 +TPO P O3P SING N N 16 +TPO O2P HOP2 SING N N 17 +TPO O3P HOP3 SING N N 18 +TPO C O DOUB N N 19 +TPO C OXT SING N N 20 +TPO OXT HXT SING N N 21 +# +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +TPO SMILES ACDLabs 10.04 "O=P(O)(O)OC(C(N)C(=O)O)C" +TPO SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O" +TPO SMILES CACTVS 3.341 "C[CH](O[P](O)(O)=O)[CH](N)C(O)=O" +TPO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O" +TPO SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C(=O)O)N)OP(=O)(O)O" +TPO InChI InChI 1.03 "InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1" +TPO InChIKey InChI 1.03 USRGIUJOYOXOQJ-GBXIJSLDSA-N +# +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +TPO "SYSTEMATIC NAME" ACDLabs 10.04 O-phosphono-L-threonine +TPO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-2-amino-3-phosphonooxy-butanoic acid" +# +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +TPO "Create component" 1999-07-08 EBI +TPO "Modify descriptor" 2011-06-04 RCSB +TPO "Modify synonyms" 2020-06-05 PDBE +TPO "Modify backbone" 2023-11-03 PDBE +TPO "Modify PCM" 2024-09-27 PDBE +# +_pdbx_chem_comp_synonyms.ordinal 1 +_pdbx_chem_comp_synonyms.comp_id TPO +_pdbx_chem_comp_synonyms.name PHOSPHONOTHREONINE +_pdbx_chem_comp_synonyms.provenance ? +_pdbx_chem_comp_synonyms.type ? +# +_pdbx_chem_comp_pcm.pcm_id 1 +_pdbx_chem_comp_pcm.comp_id TPO +_pdbx_chem_comp_pcm.modified_residue_id THR +_pdbx_chem_comp_pcm.type Phosphorylation +_pdbx_chem_comp_pcm.category "Named protein modification" +_pdbx_chem_comp_pcm.position "Amino-acid side chain" +_pdbx_chem_comp_pcm.polypeptide_position "Any position" +_pdbx_chem_comp_pcm.comp_id_linking_atom ? +_pdbx_chem_comp_pcm.modified_residue_id_linking_atom ? +_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession PTM-0254 +_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? +# diff --git a/prolif/data/protein_helper/templates/standard_aa.cif b/prolif/data/protein_helper/templates/standard_aa.cif new file mode 100644 index 00000000..933f71a3 --- /dev/null +++ b/prolif/data/protein_helper/templates/standard_aa.cif @@ -0,0 +1,1432 @@ +data_ALA +# +_chem_comp.id ALA +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +ALA N N N N N N +ALA CA CA C N N S +ALA C C C N N N +ALA O O O N N N +ALA CB CB C N N N +ALA OXT OXT O N Y N +ALA HA HA H N N N +ALA HB1 1HB H N N N +ALA HB2 2HB H N N N +ALA HB3 3HB H N N N +ALA H H H N N N +ALA H2 H2 H N N N +ALA H3 H3 H N Y N +ALA HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +N H3 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB HB1 SING N N +CB HB2 SING N N +CB HB3 SING N N +OXT HXT SING N N +## +data_ARG +# +_chem_comp.id ARG +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +ARG N N N N N N +ARG CA CA C N N S +ARG C C C N N N +ARG O O O N N N +ARG CB CB C N N N +ARG CG CG C N N N +ARG CD CD C N N N +ARG NE NE N N N N +ARG CZ CZ C N N N +ARG NH1 NH1 N N N N +ARG NH2 NH2 N N N N +ARG OXT OXT O N Y N +ARG H H H N N N +ARG H2 HN2 H N Y N +ARG HA HA H N N N +ARG HB2 1HB H N N N +ARG HB3 2HB H N N N +ARG HG2 1HG H N N N +ARG HG3 2HG H N N N +ARG HD2 1HD H N N N +ARG HD3 2HD H N N N +ARG HE HE H N N N +ARG HH11 1HH1 H N N N +ARG HH12 2HH1 H N N N +ARG HH21 1HH2 H N N N +ARG HH22 2HH2 H N N N +ARG HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +N H3 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB CG SING N N +CB HB2 SING N N +CB HB3 SING N N +CG CD SING N N +CG HG2 SING N N +CG HG3 SING N N +CD NE SING N N +CD HD2 SING N N +CD HD3 SING N N +NE CZ SING N N +NE HE SING N N +CZ NH1 SING N N +CZ NH2 DOUB N N +NH1 HH11 SING N N +NH1 HH12 SING N N +NH2 HH21 SING N N +NH2 HH22 SING N N +OXT HXT SING N N +## +data_ASN +# +_comp_chem.id ASN +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N N +CG CG C N N N +OD1 OD1 O N N N +ND2 ND2 N N N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB2 1HB H N N N +HB3 2HB H N N N +HD21 1HD2 H N N N +HD22 2HD2 H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB CG SING N N +CB HB2 SING N N +CB HB3 SING N N +CG OD1 DOUB N N +CG ND2 SING N N +ND2 HD21 SING N N +ND2 HD22 SING N N +OXT HXT SING N N +## +data_ASP +# +_chem_comp.id ASP +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N N +CG CG C N N N +OD1 OD1 O N N N +OD2 OD2 O N N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB2 HB1 H N N N +HB3 HB2 H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB CG SING N N +CB HB2 SING N N +CB HB3 SING N N +CG OD1 DOUB N N +CG OD2 SING N N +OXT HXT SING N N +## +data_ASH +# +_chem_comp.id ASH +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N N +CG CG C N N N +OD1 OD1 O N N N +OD2 OD2 O N N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB2 HB1 H N N N +HB3 HB2 H N N N +HD2 HD2 H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB CG SING N N +CB HB2 SING N N +CB HB3 SING N N +CG OD1 DOUB N N +CG OD2 SING N N +OD2 HD2 SING N N +OXT HXT SING N N +## +data_CYS +# +_chem_comp.id CYS +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N R +C C C N N N +O O O N N N +CB CB C N N N +SG SG S N N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB2 1HB H N N N +HB3 2HB H N N N +HG HG H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB SG SING N N +CB HB2 SING N N +CB HB3 SING N N +SG HG SING N N +OXT HXT SING N N +## +data_CYX +# +_chem_comp.id CYX +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N R +C C C N N N +O O O N N N +CB CB C N N N +SG SG S N N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB2 1HB H N N N +HB3 2HB H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB SG SING N N +CB HB2 SING N N +CB HB3 SING N N +OXT HXT SING N N +## +data_GLN +# +_comp_chem.id GLN +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N N +CG CG C N N N +CD CD C N N N +OE1 OE1 O N N N +NE2 NE2 N N N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB2 1HB H N N N +HB3 2HB H N N N +HG2 1HG H N N N +HG3 2HG H N N N +HE21 1HE2 H N N N +HE22 2HE2 H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB CG SING N N +CB HB2 SING N N +CB HB3 SING N N +CG CD SING N N +CG HG2 SING N N +CG HG3 SING N N +CD OE1 DOUB N N +CD NE2 SING N N +NE2 HE21 SING N N +NE2 HE22 SING N N +OXT HXT SING N N +## +data_GLY +# +_comp_chem.id GLY +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N N +C C C N N N +O O O N N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA2 HA1 H N N N +HA3 HA2 H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA HA2 SING N N +CA HA3 SING N N +C O DOUB N N +C OXT SING N N +OXT HXT SING N N +## +data_GLU +# +_chem_comp.id GLU +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N N +CG CG C N N N +CD CD C N N N +OE1 OE1 O N N N +OE2 OE2 O N N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB2 HB1 H N N N +HB3 HB2 H N N N +HG2 HG1 H N N N +HG3 HG2 H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB CG SING N N +CB HB2 SING N N +CB HB3 SING N N +CG CD SING N N +CG HG2 SING N N +CG HG3 SING N N +CD OE1 DOUB N N +CD OE2 SING N N +OXT HXT SING N N +## +data_GLH +# +_chem_comp.id GLH +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N N +CG CG C N N N +CD CD C N N N +OE1 OE1 O N N N +OE2 OE2 O N N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB2 HB1 H N N N +HB3 HB2 H N N N +HG2 HG1 H N N N +HG3 HG2 H N N N +HE2 HE2 H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB CG SING N N +CB HB2 SING N N +CB HB3 SING N N +CG CD SING N N +CG HG2 SING N N +CG HG3 SING N N +CD OE1 DOUB N N +CD OE2 SING N N +OE2 HE2 SING N N +OXT HXT SING N N +## +data_HIS +# +_chem_comp.id HIS +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N N +CG CG C Y N N +ND1 ND1 N Y N N +CD2 CD2 C Y N N +CE1 CE1 C Y N N +NE2 NE2 N Y N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB2 1HB H N N N +HB3 2HB H N N N +HD1 HD1 H N N N +HD2 HD2 H N N N +HE1 HE1 H N N N +HE2 HE2 H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB CG SING N N +CB HB2 SING N N +CB HB3 SING N N +CG ND1 SING Y N +CG CD2 DOUB Y N +ND1 CE1 DOUB Y N +ND1 HD1 SING N N +CD2 NE2 SING Y N +CD2 HD2 SING N N +CE1 NE2 SING Y N +CE1 HE1 SING N N +NE2 HE2 SING N N +OXT HXT SING N N +## +data_HIE +# +_chem_comp.id HIE +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N N +CG CG C Y N N +ND1 ND1 N Y N N +CD2 CD2 C Y N N +CE1 CE1 C Y N N +NE2 NE2 N Y N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB2 1HB H N N N +HB3 2HB H N N N +HD2 HD2 H N N N +HE1 HE1 H N N N +HE2 HE2 H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB CG SING N N +CB HB2 SING N N +CB HB3 SING N N +CG ND1 SING Y N +CG CD2 DOUB Y N +ND1 CE1 DOUB Y N +CD2 NE2 SING Y N +CD2 HD2 SING N N +CE1 NE2 SING Y N +CE1 HE1 SING N N +NE2 HE2 SING N N +OXT HXT SING N N +## +data_HID +# +_chem_comp.id HID +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N N +CG CG C Y N N +ND1 ND1 N Y N N +CD2 CD2 C Y N N +CE1 CE1 C Y N N +NE2 NE2 N Y N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB2 1HB H N N N +HB3 2HB H N N N +HD1 HD1 H N N N +HD2 HD2 H N N N +HE1 HE1 H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB CG SING N N +CB HB2 SING N N +CB HB3 SING N N +CG ND1 SING Y N +CG CD2 DOUB Y N +ND1 CE1 SING Y N +ND1 HD1 SING N N +CD2 NE2 SING Y N +CD2 HD2 SING N N +CE1 NE2 DOUB Y N +CE1 HE1 SING N N +OXT HXT SING N N +## +data_ILE +# +_comp_chem.id ILE +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N S +CG1 CG1 C N N N +CG2 CG2 C N N N +CD1 CD1 C N N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB HB H N N N +HG12 1HG1 H N N N +HG13 2HG1 H N N N +HG21 1HG2 H N N N +HG22 2HG2 H N N N +HG23 3HG2 H N N N +HD11 1HD1 H N N N +HD12 2HD1 H N N N +HD13 3HD1 H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB CG1 SING N N +CB CG2 SING N N +CB HB SING N N +CG1 CD1 SING N N +CG1 HG12 SING N N +CG1 HG13 SING N N +CG2 HG21 SING N N +CG2 HG22 SING N N +CG2 HG23 SING N N +CD1 HD11 SING N N +CD1 HD12 SING N N +CD1 HD13 SING N N +OXT HXT SING N N +## +data_LEU +# +_chem_comp.id LEU +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N N +CG CG C N N N +CD1 CD1 C N N N +CD2 CD2 C N N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB2 1HB H N N N +HB3 2HB H N N N +HG HG H N N N +HD11 1HD1 H N N N +HD12 2HD1 H N N N +HD13 3HD1 H N N N +HD21 1HD2 H N N N +HD22 2HD2 H N N N +HD23 3HD2 H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB CG SING N N +CB HB2 SING N N +CB HB3 SING N N +CG CD1 SING N N +CG CD2 SING N N +CG HG SING N N +CD1 HD11 SING N N +CD1 HD12 SING N N +CD1 HD13 SING N N +CD2 HD21 SING N N +CD2 HD22 SING N N +CD2 HD23 SING N N +OXT HXT SING N N +## +data_LYS +# +_chem_comp.id LYS +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N N +CG CG C N N N +CD CD C N N N +CE CE C N N N +NZ NZ N N N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB2 1HB H N N N +HB3 2HB H N N N +HG2 1HG H N N N +HG3 2HG H N N N +HD2 1HD H N N N +HD3 2HD H N N N +HE2 1HE H N N N +HE3 2HE H N N N +HZ1 1HZ H N N N +HZ2 2HZ H N N N +HZ3 3HZ H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB CG SING N N +CB HB2 SING N N +CB HB3 SING N N +CG CD SING N N +CG HG2 SING N N +CG HG3 SING N N +CD CE SING N N +CD HD2 SING N N +CD HD3 SING N N +CE NZ SING N N +CE HE2 SING N N +CE HE3 SING N N +NZ HZ1 SING N N +NZ HZ2 SING N N +NZ HZ3 SING N N +OXT HXT SING N N +## +data_MET +# +_chem_comp.id MET +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N N +CG CG C N N N +SD SD S N N N +CE CE C N N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB2 1HB H N N N +HB3 2HB H N N N +HG2 1HG H N N N +HG3 2HG H N N N +HE1 1HE H N N N +HE2 2HE H N N N +HE3 3HE H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB CG SING N N +CB HB2 SING N N +CB HB3 SING N N +CG SD SING N N +CG HG2 SING N N +CG HG3 SING N N +SD CE SING N N +CE HE1 SING N N +CE HE2 SING N N +CE HE3 SING N N +OXT HXT SING N N +## +data_PRO +# +_chem_comp.id PRO +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N N +CG CG C N N N +CD CD C N N N +OXT OXT O N Y N +H HT1 H N Y N +HA HA H N N N +HB2 1HB H N N N +HB3 2HB H N N N +HG2 1HG H N N N +HG3 2HG H N N N +HD2 1HD H N N N +HD3 2HD H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N CD SING N N +N H SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB CG SING N N +CB HB2 SING N N +CB HB3 SING N N +CG CD SING N N +CG HG2 SING N N +CG HG3 SING N N +CD HD2 SING N N +CD HD3 SING N N +OXT HXT SING N N +## +data_PHE +# +_chem_comp.id PHE +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N N +CG CG C Y N N +CD1 CD1 C Y N N +CD2 CD2 C Y N N +CE1 CE1 C Y N N +CE2 CE2 C Y N N +CZ CZ C Y N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB2 1HB H N N N +HB3 2HB H N N N +HD1 HD1 H N N N +HD2 HD2 H N N N +HE1 HE1 H N N N +HE2 HE2 H N N N +HZ HZ H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB CG SING N N +CB HB2 SING N N +CB HB3 SING N N +CG CD1 DOUB Y N +CG CD2 SING Y N +CD1 CE1 SING Y N +CD1 HD1 SING N N +CD2 CE2 DOUB Y N +CD2 HD2 SING N N +CE1 CZ DOUB Y N +CE1 HE1 SING N N +CE2 CZ SING Y N +CE2 HE2 SING N N +CZ HZ SING N N +OXT HXT SING N N +## +data_SER +# +_chem_comp.id SER +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N N +OG OG O N N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB2 1HB H N N N +HB3 2HB H N N N +HG HG H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB OG SING N N +CB HB2 SING N N +CB HB3 SING N N +OG HG SING N N +OXT HXT SING N N +## +data_TYR +# +_chem_comp.id TYR +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N N +CG CG C Y N N +CD1 CD1 C Y N N +CD2 CD2 C Y N N +CE1 CE1 C Y N N +CE2 CE2 C Y N N +CZ CZ C Y N N +OH OH O N N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB2 1HB H N N N +HB3 2HB H N N N +HD1 HD1 H N N N +HD2 HD2 H N N N +HE1 HE1 H N N N +HE2 HE2 H N N N +HH HH H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB CG SING N N +CB HB2 SING N N +CB HB3 SING N N +CG CD1 DOUB Y N +CG CD2 SING Y N +CD1 CE1 SING Y N +CD1 HD1 SING N N +CD2 CE2 DOUB Y N +CD2 HD2 SING N N +CE1 CZ DOUB Y N +CE1 HE1 SING N N +CE2 CZ SING Y N +CE2 HE2 SING N N +CZ OH SING N N +OH HH SING N N +OXT HXT SING N N +## +data_THR +_chem_comp.id THR +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N R +OG1 OG1 O N N N +CG2 CG2 C N N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB HB H N N N +HG1 HG1 H N N N +HG21 1HG2 H N N N +HG22 2HG2 H N N N +HG23 3HG2 H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB OG1 SING N N +CB CG2 SING N N +CB HB SING N N +OG1 HG1 SING N N +CG2 HG21 SING N N +CG2 HG22 SING N N +CG2 HG23 SING N N +OXT HXT SING N N +## +data_TRP +# +_comp_chem.id TRP +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N N +CG CG C Y N N +CD1 CD1 C Y N N +CD2 CD2 C Y N N +NE1 NE1 N Y N N +CE2 CE2 C Y N N +CE3 CE3 C Y N N +CZ2 CZ2 C Y N N +CZ3 CZ3 C Y N N +CH2 CH2 C Y N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB2 1HB H N N N +HB3 2HB H N N N +HD1 HD1 H N N N +HE1 HE1 H N N N +HE3 HE3 H N N N +HZ2 HZ2 H N N N +HZ3 HZ3 H N N N +HH2 HH2 H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB CG SING N N +CB HB2 SING N N +CB HB3 SING N N +CG CD1 DOUB Y N +CG CD2 SING Y N +CD1 NE1 SING Y N +CD1 HD1 SING N N +CD2 CE2 DOUB Y N +CD2 CE3 SING Y N +NE1 CE2 SING Y N +NE1 HE1 SING N N +CE2 CZ2 SING Y N +CE3 CZ3 DOUB Y N +CE3 HE3 SING N N +CZ2 CH2 DOUB Y N +CZ2 HZ2 SING N N +CZ3 CH2 SING Y N +CZ3 HZ3 SING N N +CH2 HH2 SING N N +OXT HXT SING N N +## +data_VAL +# +_chem_comp.id VAL +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +N N N N N N +CA CA C N N S +C C C N N N +O O O N N N +CB CB C N N N +CG1 CG1 C N N N +CG2 CG2 C N N N +OXT OXT O N Y N +H H H N N N +H2 HN2 H N Y N +HA HA H N N N +HB HB H N N N +HG11 1HG1 H N N N +HG12 2HG1 H N N N +HG13 3HG1 H N N N +HG21 1HG2 H N N N +HG22 2HG2 H N N N +HG23 3HG2 H N N N +HXT HXT H N Y N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +N CA SING N N +N H SING N N +N H2 SING N N +CA C SING N N +CA CB SING N N +CA HA SING N N +C O DOUB N N +C OXT SING N N +CB CG1 SING N N +CB CG2 SING N N +CB HB SING N N +CG1 HG11 SING N N +CG1 HG12 SING N N +CG1 HG13 SING N N +CG2 HG21 SING N N +CG2 HG22 SING N N +CG2 HG23 SING N N +OXT HXT SING N N +## +data_HOH +# +_chem_comp.id HOH +# +loop_ +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +O O O N N N +H1 H1 H N N N +H2 H2 H N N N +# +loop_ +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +O H1 SING N N +O H2 SING N N +## \ No newline at end of file diff --git a/prolif/data/protein_helper/templates/standard_aa_name.xml b/prolif/data/protein_helper/templates/standard_aa_name.xml new file mode 100644 index 00000000..3e216054 --- /dev/null +++ b/prolif/data/protein_helper/templates/standard_aa_name.xml @@ -0,0 +1,282 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/prolif/data/protein_helper/tpo.pdb b/prolif/data/protein_helper/tpo.pdb new file mode 100644 index 00000000..adb81619 --- /dev/null +++ b/prolif/data/protein_helper/tpo.pdb @@ -0,0 +1,33 @@ +REMARK 1 PDBFIXER FROM: tpo.pdb +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-19 +HETATM 1 H1 ACE 1 -1.861 4.051 1.454 1.00 0.00 H +HETATM 2 CH3 ACE 1 -1.252 3.158 1.245 1.00 0.00 C +HETATM 3 H2 ACE 1 -1.461 2.423 2.061 1.00 0.00 H +HETATM 4 H3 ACE 1 -0.170 3.423 1.346 1.00 0.00 H +HETATM 5 C ACE 1 -1.522 2.585 -0.102 1.00 0.00 C +HETATM 6 O ACE 1 -2.666 2.764 -0.584 1.00 0.00 O +HETATM 7 N TPO 2 -0.365 1.748 -0.928 1.00 0.00 N +HETATM 8 CA TPO 2 -0.159 0.351 -0.158 1.00 0.00 C +HETATM 9 CB TPO 2 1.315 -0.018 0.021 1.00 0.00 C +HETATM 10 CG2 TPO 2 1.942 0.984 0.953 1.00 0.00 C +HETATM 11 OG1 TPO 2 1.924 -0.131 -1.190 1.00 0.00 O +HETATM 12 P TPO 2 2.522 -1.636 -1.565 1.00 0.00 P +HETATM 13 O1P TPO 2 2.285 -2.666 -0.492 1.00 0.00 O +HETATM 14 O2P TPO 2 4.193 -1.597 -1.883 1.00 0.00 O +HETATM 15 O3P TPO 2 1.769 -2.179 -2.981 1.00 0.00 O +HETATM 16 C TPO 2 -0.881 -0.709 -0.837 1.00 0.00 C +HETATM 17 O TPO 2 -1.555 -0.570 -1.856 1.00 0.00 O +HETATM 18 H TPO 2 0.320 2.242 -1.638 1.00 0.00 H +HETATM 19 HA TPO 2 -0.554 0.439 0.896 1.00 0.00 H +HETATM 20 HB TPO 2 1.344 -1.004 0.536 1.00 0.00 H +HETATM 21 HG21 TPO 2 2.873 0.507 1.359 1.00 0.00 H +HETATM 22 HG22 TPO 2 2.124 1.962 0.496 1.00 0.00 H +HETATM 23 HG23 TPO 2 1.262 1.078 1.828 1.00 0.00 H +HETATM 24 N NME 3 -0.837 -2.343 -0.220 1.00 0.00 N +HETATM 25 H NME 3 -0.418 -3.247 -1.189 1.00 0.00 H +HETATM 26 C NME 3 -1.923 -2.794 0.887 1.00 0.00 C +HETATM 27 H1 NME 3 -2.865 -1.683 1.480 1.00 0.00 H +HETATM 28 H2 NME 3 -3.399 -3.145 -0.439 1.00 0.00 H +HETATM 29 H3 NME 3 -1.984 -3.991 1.501 1.00 0.00 H +TER 30 NME 3 +END \ No newline at end of file diff --git a/prolif/io/__init__.py b/prolif/io/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/prolif/io/cif.py b/prolif/io/cif.py new file mode 100644 index 00000000..456152bf --- /dev/null +++ b/prolif/io/cif.py @@ -0,0 +1,120 @@ +""" +This module provides a lightweight parser for Crystallographic Information File (CIF) +format. + +Yu-Yuan (Stuart) Yang, 2025 +""" + +import shlex +from pathlib import Path + +import pandas as pd + + +# A user can provide a custom CIF file with the standard amino acid. +def _block_decompose(data_block: list) -> tuple: + """ + Decomposes a CIF data block into decriptive information and tables. + """ + descriptions: list[str] = [] + data_tables: list[list] = [] + data_table: list[str] | None = None + + for idx, block_line in enumerate(data_block): + if block_line.startswith("#"): + if data_table is not None: + # save the current table + data_tables.append(data_table) + # reset the table + data_table = None + elif block_line.startswith("loop_"): + # table format + data_table = [] + elif data_table is not None: + # add data to the current table + data_table.append(block_line) + if idx == len(data_block) - 1: # last line of the block + # save the final table + data_tables.append(data_table) + else: + descriptions.append(block_line) + + return descriptions, data_tables + + +def cif_parser_lite(cif_string: str) -> dict: + """ + Parses a CIF string and returns a dictionary of data blocks. + + Parameters + ---------- + cif_string : str + The CIF string to parse. + + """ + # Split the CIF string into blocks based on 'data_' lines + data_blocks = {} + current_block = None + all_lines = cif_string.strip().split("\n") + for idx, line in enumerate(all_lines): + if line.startswith("data_"): + current_block = line.split("data_")[1] + data_block: list[str] = [] + elif line.startswith("##") or idx == len(all_lines) - 1: + # end of a data block + data_blocks[current_block] = data_block + else: + data_block.append(line.strip()) + + # create a dictionary to hold the parsed data + cif_dict: dict = {} + for block_name, data_block in data_blocks.items(): + descriptions, data_tables = _block_decompose(data_block) + cif_dict[block_name] = {"name": block_name} + + # descriptive information + for each in descriptions: + content = shlex.split(each) + info_name = content[0].split(".") + info = content[1] + if info_name[0] not in cif_dict[block_name]: + cif_dict[block_name][info_name[0]] = {} + cif_dict[block_name][info_name[0]][info_name[1]] = info + + # data tables + for data_table in data_tables: + header = [] + data: list[list[str]] = [] + table_name = data_table[0].split(".")[0] + for each_line in data_table: + if each_line.startswith("_"): + # header line + header.append(each_line.split(".")[1].strip()) + else: + # data line + # Use shlex.split to respect quoted strings + data.append(shlex.split(each_line)) + + table = pd.DataFrame(data, columns=header) + cif_dict[block_name][table_name] = table + + return cif_dict + + +def cif_template_reader(cif_filepath: Path | str) -> dict: + """ + Reads a CIF file and returns a dictionary of data blocks. + + Parameters + ---------- + cif_filepath : str + The path to the CIF file to read. + + Returns + ------- + dict + A dictionary containing the parsed data blocks. + """ + cif_string = Path(cif_filepath).read_text() + + return cif_parser_lite(cif_string) diff --git a/prolif/io/protein_helper.py b/prolif/io/protein_helper.py new file mode 100644 index 00000000..a5265ad4 --- /dev/null +++ b/prolif/io/protein_helper.py @@ -0,0 +1,631 @@ +import logging +import warnings +from pathlib import Path + +from rdkit import Chem + +from prolif.constants import ( + AMBER_POOL, + ATOMNAME_ALIASES, + CHARMM_POOL, + FORMAL_CHARGE_ALIASES, + GROMOS_POOL, + MAX_AMIDE_LENGTH, + OPLS_AA_POOL, + RESNAME_ALIASES, + STANDARD_AA, + STANDARD_RESNAME_MAP, + TERMINAL_OXYGEN_NAMES, +) +from prolif.molecule import Molecule, pdbqt_supplier +from prolif.residue import Residue, ResidueGroup + +logger = logging.getLogger(__name__) + + +class ProteinHelper: + """ProteinHelper is a class to standardize the residue names and fix the bond order + when reading the non-standard residues with RDKit for a molecule. + + Parameters + ---------- + templates : list[dict] or dict or None, optional + The templates to use for standardizing the protein molecule. + If `None`, the standard amino acid template is used. + If a dict is provided, it should contain the templates for residues. + If a list is provided, it should contain dictionaries for each template. + Default is `None`. + + Attributes + ---------- + templates : list[dict] + The templates used for standardizing the protein molecule. + + Notes + ----- + This class is designed to work with ProLIF Molecule instances or PDB files. + It reads the input topology, standardizes the residue names, and fixes the bond + orders based on the provided templates or standard amino acid template. + + Example + ------- + >>> import prolif as plf + >>> from prolif.io import ProteinHelper + + >>> protein_helper = ProteinHelper(templates=[{"ALA": {"SMILES": "CC(C(=O)O)N"}}]) + >>> mol = protein_helper.standardize_protein(input_topology="path/to/protein.pdb") + >>> plf.display_residues(mol) + + """ + + def __init__(self, templates: list[dict] | dict | None = None): + # read the templates + if templates is None: + self.templates = [STANDARD_AA] + elif isinstance(templates, dict): + # if templates is a dict, convert it to a list of dicts + self.templates = [templates, STANDARD_AA] + elif isinstance(templates, list): + # if templates is a list, check if it contains dicts + if not all(isinstance(t, dict) for t in templates): + raise TypeError("Templates must be a dict, a list of dicts or None.") + self.templates = [*templates, STANDARD_AA] + else: + raise TypeError("Templates must be a dict, a list of dicts or None.") + + # check the templates with "name" for each residue + for template in self.templates: + for t in template: + # if not, set the residue name as the template name + if "name" not in template[t]: + template[t]["name"] = t # use the residue name as the template name + + elif template[t]["name"] != t: + warnings.warn( + f"Align the template name ({template[t]['name']}) with ({t}).", + stacklevel=2, + ) + template[t]["name"] = t + + # get a dict of the number of the heavy atoms in the template residues + self.n_template_res_hatms = self.n_template_residue_heavy_atoms(self.templates) + + def standardize_protein(self, input_topology: Molecule | str | Path) -> Molecule: + """Standardize the protein molecule. + + This function will standardize the residue names, fix the bond orders, + and check the residue names against the templates. + + Parameters + ---------- + input_topology : Molecule | str | Path + The input topology to standardize. + It can be a ProLIF Molecule or a path to a PDB file. + + Returns + ------- + Molecule + The standardized protein molecule. + + Example + ------- + >>> from prolif.io import ProteinHelper + >>> protein_helper = ProteinHelper( + templates=[{"ALA": {"SMILES": "CC(C(=O)O)N"}}] + ) + >>> protein_helper.standardize_protein( + "path/to/protein.pdb" + ) + """ + + # read as prolif molecule + if isinstance(input_topology, Molecule): + protein_mol = input_topology + + elif isinstance(input_topology, str | Path) and str(input_topology).endswith( + ".pdb" + ): + input_protein_top = Chem.MolFromPDBFile(str(input_topology), removeHs=False) + protein_mol = Molecule.from_rdkit(input_protein_top) + + else: + raise TypeError( + "input_topology must be a string (path to a PDB file) or " + "a prolif Molecule instance." + ) + + # guess forcefield + conv_resnames = set(protein_mol.residues.name) + forcefield_name = self.forcefield_guesser(conv_resnames) + + # standardize the protein molecule + new_residues = [] + for residue in protein_mol.residues.values(): + standardized_resname = self.convert_to_standard_resname( + resname=residue.resid.name.upper(), forcefield_name=forcefield_name + ) + + # set the standard residue name + for atom in residue.GetAtoms(): + atom.GetPDBResidueInfo().SetResidueName(standardized_resname) + residue.resid.name = standardized_resname + + # before fixing the bond orders: strict check with non-standard residues + self.check_resnames({standardized_resname}, self.templates) + + # soft check the heavy atoms in the residue compared to the standard one + if self.n_residue_heavy_atoms(residue) != self.n_template_res_hatms.get( + standardized_resname, 0 + ): + warnings.warn( + f"Residue {residue.resid} has a different number of " + "heavy atoms than the standard residue. " + "This may affect H-bond detection.", + stacklevel=2, + ) + # fix the bond orders + new_residues.append(self.fix_molecule_bond_orders(residue, self.templates)) + + # update the protein molecule with the new residues + protein_mol.residues = ResidueGroup(new_residues) + + return protein_mol + + @staticmethod + def forcefield_guesser( + conv_resnames: set[str], + ) -> str: + """Guess the forcefield based on the residue names. + + Parameters + ---------- + conv_resnames : set[str] + Set of residue names in the protein molecule. + + Returns + ------- + str + The guessed forcefield name. + """ + if AMBER_POOL.intersection(conv_resnames): + return "amber" + if CHARMM_POOL.intersection(conv_resnames): + return "charmm" + if GROMOS_POOL.intersection(conv_resnames): + return "gromos" + if OPLS_AA_POOL.intersection(conv_resnames): + return "oplsaa" + + return "unknown" + + @staticmethod + def convert_to_standard_resname( + resname: str, forcefield_name: str = "unknown" + ) -> str: + """Convert a residue name to its standard form based on the forcefield. + + Parameters + ---------- + resname : str + The residue name to convert. + forcefield_name : str + The name of the forcefield for assigning the correct standard name for CYS. + Default is "unknown". + + Returns + ------- + str + The standard residue name. + + Notes + ----- + This conversion is designed to distinguish residues with + different possible H-bond donors at side chains, instead of the + actual protonated states of residues. + + For example, neutral and protonated arginine are both assigned to ARG, + while neutral and deprotonated arginine in GROMOS force field + are assigned to ARGN and ARG, respectively. + """ + + if forcefield_name == "unknown" and resname == "CYS": + warnings.warn( + "Could not guess the forcefield based on the residue names. " + "CYS is assigned to neutral CYS (charge = 0).", + stacklevel=2, + ) + + elif forcefield_name == "gromos" and resname == "CYS": + return "CYX" + + return STANDARD_RESNAME_MAP.get(resname, resname) + + @staticmethod + def check_resnames( + resnames_to_check: set[str], templates: list[dict] | None = None + ) -> None: + """Check if the residue names are standard or in templates and + raise a warning if not. + + Parameters + ---------- + resnames_to_check : set[str] + Set of residue names to check. + templates : list[dict] or None, optional + The templates to use for checking the residue names. + If `None`, the standard amino acid template is used. + Default is `None`. + + Raises + ------ + ValueError + If any residue name is not standard or not in the templates. + + """ + + if templates is None: + templates = [STANDARD_AA] + + all_available_resnames = set().union(*list(templates)) + + non_standard_resnames = resnames_to_check - all_available_resnames + if non_standard_resnames: + raise ValueError( + f"Residue {non_standard_resnames} is not a standard residue or " + "not in the templates. Please provide a custom template." + ) + + @staticmethod + def n_residue_heavy_atoms(residue: Residue) -> int: + """Count the number of heavy atoms in a residue. + + Parameters + ---------- + residue : Residue + The residue to count the heavy atoms in. + + Returns + ------- + int + The number of heavy atoms in the residue. + """ + + return len( + [ + atom + for atom in residue.GetAtoms() + if atom.GetAtomicNum() != 1 + and atom.GetPDBResidueInfo().GetName().strip() + not in TERMINAL_OXYGEN_NAMES + ] + ) + + @staticmethod + def n_template_residue_heavy_atoms( + templates: list[dict] | None = None, + ) -> dict[str, int]: + """Count the number of heavy atoms in a residue based on the templates. + + Parameters + ---------- + templates : list or None, optional + The templates to use for counting the heavy atoms. + If `None`, the standard amino acid template is used. + Default is `None`. + + Returns + ------- + dict[str, int] + The dictionary with residue names as keys and + the number of heavy atoms as values. + """ + # Check if templates are provided, + # otherwise use the standard amino acid template + if templates is None: + templates = [STANDARD_AA] + + n_template_residue_heavy_atoms = {} + for t in templates: + for resname in t: + if resname in n_template_residue_heavy_atoms: + continue + + # SMILES template + if "SMILES" in t[resname]: + t_mol = Chem.MolFromSmiles(t[resname]["SMILES"]) + n_template_residue_heavy_atoms[resname] = len( + [at for at in t_mol.GetAtoms() if at.GetAtomicNum() != 1] + ) + continue + + # CIF template + residue_atom_df = t[resname]["_chem_comp_atom"] + residue_atom_df = residue_atom_df[ + residue_atom_df["alt_atom_id"] != "OXT" + ] + + n_template_residue_heavy_atoms[resname] = sum( + residue_atom_df["type_symbol"] != "H" + ) + + return n_template_residue_heavy_atoms + + @staticmethod + def fix_molecule_bond_orders( + residue: Residue, templates: list[dict] | None = None + ) -> Residue: + """Fix the bond orders of a molecule. + + Parameters + ---------- + residue : Residue + The residue to fix the bond orders for. + templates : list[dict] or None, optional + The templates to use for fixing the bond orders. + If `None`, the standard amino acid template is used. + Default is `None`. If the residue is not a standard amino acid, + the user should provide a custom template. + + Also, note that the order of templates is relevant, + as the first template that matches the residue name will be used. + + Note + ---- + If the user provides a SMILES template, it will be converted to an RDKit + molecule, and the bond orders will be assigned from the template. + + SMILES templates are prioritized over CIF templates. + + For CIF templates, any bonds and chiral designation on the input molecule will + be removed at the start of the process. This function is adapted from the + pdbinf/_pdbinf.py module's assign_pdb_bonds function, which is used to assign + bonds and aromaticity based on the standard amino acid templates. + """ + if templates is None: + templates = [STANDARD_AA] + resname = residue.resid.name.upper() + + # read the templates and assign correct bond orders + for t in templates: + # check if resname in template doc + if resname not in t: + continue + + # SMILES template + if "SMILES" in t[resname]: + new_res = assign_bond_orders_from_smiles( + template_smiles=t[resname]["SMILES"], mol=residue + ) + break + + # cif template + new_res = strip_bonds(residue) # strip bonds and chiral tags + new_res = assign_intra_props(new_res, t[resname]) + break # avoid double assignment, ordering of templates is relevant + + else: + raise ValueError(f"Failed to find template for residue: '{resname}'") + + return Residue(new_res) + + +def assign_bond_orders_from_smiles( + template_smiles: str, mol: Residue | Chem.Mol +) -> Chem.Mol: + """Assign bond orders from a SMILES template to a residue. + + Parameters + ---------- + template_smiles : str + The SMILES string of the template to assign bond orders from. + residue : Residue | Chem.Mol + The residue or molecule to assign bond orders to. + + Returns + ------- + Chem.Mol + The residue or molecule with assigned bond orders from the template. + """ + for atm in mol.GetAtoms(): + # Set the necessary property for _adjust_hydrogens function (index of the atom) + atm.SetIntProp("_MDAnalysis_index", atm.GetIdx()) + + # Call template from SMILES + mol_template = Chem.MolFromSmiles(template_smiles) + + # use the available function to assign bond orders (adjust hydrogens) + return pdbqt_supplier._adjust_hydrogens(mol_template, mol) + + +# The below code contains functions for fixing molecule bond orders. +# The code is adapted from pdbinf: https://github.com/OpenFreeEnergy/pdbinf/tree/main +# Accessed on: 16 June, 2025 under MIT License. +def strip_bonds(m: Chem.Mol) -> Chem.Mol: + """Strip all bonds and chiral tags from a molecule. + + Parameters + ---------- + m : rdkit.Chem.Mol + The input molecule to strip bonds from. + + Returns + ------- + rdkit.Chem.Mol + The modified molecule with all bonds and chiral tags removed. + + Notes + ----- + This function is adapted from the pdbinf/_pdbinf.py module's strip_bonds + function. + + Source: https://github.com/OpenFreeEnergy/pdbinf/blob/c0ddf00bd068d7860b2e99b9f03847c890e3efb5/src/pdbinf/_pdbinf.py#L71 + """ + with Chem.RWMol(m) as em: + for b in m.GetBonds(): + em.RemoveBond(b.GetBeginAtomIdx(), b.GetEndAtomIdx()) + # rdkit, perhaps rightfully, gets upset at chiral tags w/ no bonds + + for at in em.GetAtoms(): + at.SetChiralTag(Chem.CHI_UNSPECIFIED) + + return em.GetMol() + + +def assign_intra_props(mol: Chem.Mol, reference_block: dict) -> Chem.Mol: + """Assign bonds and aromaticity based on residue and atom names + from a reference block (cif template molecule). + + Parameters + ---------- + mol : rdkit.Chem.Mol + The input molecule, this is modified in place and returned. + reference_block : dict + The cif template molecule from which to assign bonds. + + Returns + ------- + rdkit.Chem.Mol + The modified molecule with assigned bonds and aromaticity. + + Notes + ----- + This function is adapted from the pdbinf/_pdbinf.py module's assign_intra_props + function, which is used to assign bonds and aromaticity based on + the standard amino acid templates. + + Source: https://github.com/OpenFreeEnergy/pdbinf/blob/c0ddf00bd068d7860b2e99b9f03847c890e3efb5/src/pdbinf/_pdbinf.py#L117 + """ + nm_2_idx = {} + fc_special_assign_nm_idx_fc_pair = {} + + # convert indices to names + res_alias = RESNAME_ALIASES.get(reference_block["name"], reference_block["name"]) + aliases = ATOMNAME_ALIASES.get(res_alias, {}) + for atom in mol.GetAtoms(): + nm = atom.GetMonomerInfo().GetName().strip() + nm = aliases.get(nm, nm) + if ( + reference_block["name"] in FORMAL_CHARGE_ALIASES + and nm in FORMAL_CHARGE_ALIASES[reference_block["name"]] + ): + fc_special_assign_nm_idx_fc_pair[atom.GetIdx()] = FORMAL_CHARGE_ALIASES[ + reference_block["name"] + ][nm] + nm_2_idx[nm] = atom.GetIdx() + + logger.debug(f"assigning intra props for {reference_block['name']}") + + with Chem.RWMol(mol) as em: + # grab bond data from cif Block + for _, row in reference_block["_chem_comp_bond"].iterrows(): + nm1, nm2 = row["atom_id_1"], row["atom_id_2"] + order, arom = row["value_order"], row["pdbx_aromatic_flag"] + try: + idx1, idx2 = nm_2_idx[nm1], nm_2_idx[nm2] + except KeyError: + continue + + # [different from pdbinf] we priorituze SINGLE and DOUBLE bonds + if order == "SING": + order = Chem.BondType.SINGLE + elif order == "DOUB": + order = Chem.BondType.DOUBLE + elif arom == "Y": + order = Chem.BondType.AROMATIC + else: + order = Chem.BondType.UNSPECIFIED + + logger.debug(f"adding bond: {nm1}-{nm2} at {idx1} {idx2} {order}") + + em.AddBond(idx1, idx2, order=order) + + # find lone hydrogens, then attach to the nearest heavy atom + em = _assign_intra_props_lone_H(em) + + # assign aromaticity for atoms based on the template + for _, row in reference_block["_chem_comp_atom"].iterrows(): + nm, arom = row["atom_id"].strip(), row["pdbx_aromatic_flag"].strip() + try: + idx = nm_2_idx[nm] + except KeyError: + # todo: could check atom is marked as leaving atom + continue + + atom = em.GetAtomWithIdx(idx) + atom.SetIsAromatic(arom == "Y") + + # [different from pdbinf] assign formal charge for a specific atom + if fc_special_assign_nm_idx_fc_pair != {}: + for ( + fc_special_assign_nm_idx, + fc_to_assign, + ) in fc_special_assign_nm_idx_fc_pair.items(): + atom = em.GetAtomWithIdx(fc_special_assign_nm_idx) + atom.SetFormalCharge(fc_to_assign) + logger.debug( + f"Assigned {reference_block['name']}'s formal charge {fc_to_assign} " + f"on {atom.GetPDBResidueInfo().GetName()}." + ) + + # [different from pdbinf] sanitize the molecule + mol = em.GetMol() + mol.UpdatePropertyCache() + Chem.SanitizeMol(mol) + + return mol + + +def _assign_intra_props_lone_H(em: Chem.RWMol) -> Chem.RWMol: + """Assign lone hydrogens to the nearest heavy atom in the molecule. + This is a part function for assign_intra_props. + + Parameters + ---------- + em : rdkit.Chem.RWMol + The input editable molecule to assign lone hydrogens to the nearest heavy atom. + + Returns + ------- + rdkit.Chem.RWMol + The modified molecule with lone hydrogens assigned to the nearest heavy atom. + + Note + ---- + This function is adapted from the pdbinf/_pdbinf.py module's + assign_intra_props function. + + Source: https://github.com/OpenFreeEnergy/pdbinf/blob/c0ddf00bd068d7860b2e99b9f03847c890e3efb5/src/pdbinf/_pdbinf.py#L167 + """ + additional_bonds = [] + heavy_atoms = [] + lone_H = [] + for atom in em.GetAtoms(): + if atom.GetAtomicNum() != 1: + heavy_atoms.append(atom.GetIdx()) + continue + if atom.GetBonds(): # if any bonds, we're ok + continue + lone_H.append(atom.GetIdx()) + if lone_H: + logger.debug(f"found lone hydrogens: {lone_H}") + conf = em.GetConformer() + for idx in lone_H: + pos = conf.GetAtomPosition(idx) + minidx, mindist = -1, float("inf") + for idx2 in heavy_atoms: + pos2 = conf.GetAtomPosition(idx2) + d = pos.Distance(pos2) + if d > mindist: + continue + minidx, mindist = idx2, d + + if mindist < MAX_AMIDE_LENGTH: + logger.debug( + f"attached hydrogen {idx} to heavy atom {minidx} d={mindist}" + ) + additional_bonds.append((idx, minidx)) + if additional_bonds: + for i, j in additional_bonds: + em.AddBond(i, j, order=Chem.BondType.SINGLE) + + return em diff --git a/prolif/io/xml.py b/prolif/io/xml.py new file mode 100644 index 00000000..05513322 --- /dev/null +++ b/prolif/io/xml.py @@ -0,0 +1,37 @@ +""" +The below function is directly copied from pdbinf's _parse_altnames, +which parses the XML file containing alternative names for residues and +atoms in PDB files. + +Source: +https://github.com/OpenFreeEnergy/pdbinf/blob/c0ddf00bd068d7860b2e99b9f03847c890e3efb5/src/pdbinf/_aliases.py#L294 + +""" + +from xml.etree import ElementTree as ET + + +def parse_altnames(xml_string: str) -> tuple: + residues = ET.fromstring(xml_string) + + resname_aliases = {} + atomname_aliases = {} + + for res in residues: + resname = res.attrib["name"] + + for k, alt_resname in res.attrib.items(): + if k.startswith("alt"): + resname_aliases[alt_resname] = resname + + aliases = {} + for atom in res: + atomname = atom.attrib["name"] + + for k, alt_atomname in atom.attrib.items(): + if k.startswith("alt"): + aliases[alt_atomname] = atomname + + atomname_aliases[resname] = aliases + + return resname_aliases, atomname_aliases diff --git a/tests/test_constants.py b/tests/test_constants.py new file mode 100644 index 00000000..20ff5390 --- /dev/null +++ b/tests/test_constants.py @@ -0,0 +1,78 @@ +import pandas as pd + +from prolif.constants import ( + AMBER_POOL, + ATOMNAME_ALIASES, + CHARMM_POOL, + FORMAL_CHARGE_ALIASES, + GROMOS_POOL, + MAX_AMIDE_LENGTH, + MAX_DISULPHIDE_LENGTH, + OPLS_AA_POOL, + RESNAME_ALIASES, + STANDARD_AA, + STANDARD_RESNAME_MAP, + TERMINAL_OXYGEN_NAMES, +) + + +def test_standard_aa() -> None: + """Test that STANDARD_AA contains the expected amino acids.""" + + assert len(STANDARD_AA) == 26 + assert len(STANDARD_AA["ALA"]) == 4 + assert isinstance(STANDARD_AA["ALA"]["_chem_comp_atom"], pd.DataFrame) + + +def test_resname_aliases() -> None: + """Test that RESNAME_ALIASES contains the expected aliases.""" + + assert len(RESNAME_ALIASES) == 42 + assert RESNAME_ALIASES["HSH"] == "HIS" + + +def test_atomname_aliases() -> None: + """Test that ATOMNAME_ALIASES contains the expected aliases.""" + + assert len(ATOMNAME_ALIASES) == 40 + assert len(ATOMNAME_ALIASES["Protein"]) == 20 + assert ATOMNAME_ALIASES["Protein"]["OT"] == "OXT" + + +def test_standard_resname_map() -> None: + """Test that STANDARD_RESNAME_MAP contains the expected mappings.""" + + assert len(STANDARD_RESNAME_MAP) == 100 + assert STANDARD_RESNAME_MAP["ASN1"] == "ASN" + assert STANDARD_RESNAME_MAP["CYS"] == "CYS" + assert STANDARD_RESNAME_MAP["CTRP"] == "TRP" + assert STANDARD_RESNAME_MAP["NMET"] == "MET" + + +def test_force_field_pool() -> None: + """Test the number of contents in force field pool.""" + + assert len(AMBER_POOL) == 55 + assert len(CHARMM_POOL) == 10 + assert len(GROMOS_POOL) == 7 + assert len(OPLS_AA_POOL) == 3 + + +def test_formal_charge_aliases() -> None: + """Test that FORMAL_CHARGE_ALIASES contains the expected aliases.""" + + assert len(FORMAL_CHARGE_ALIASES) == 11 + assert FORMAL_CHARGE_ALIASES["ARG"]["NH2"] == 1 + assert FORMAL_CHARGE_ALIASES["ASP"]["OD2"] == -1 + assert FORMAL_CHARGE_ALIASES["CYS"]["SG"] == 0 + assert FORMAL_CHARGE_ALIASES["HIS"]["ND1"] == 1 + + +def test_other_constants() -> None: + """Test that other constants are defined correctly.""" + + assert MAX_AMIDE_LENGTH == 2 + assert MAX_DISULPHIDE_LENGTH == 2.5 + assert len(TERMINAL_OXYGEN_NAMES) == 6 + assert "OXT" in TERMINAL_OXYGEN_NAMES + assert "OT" in TERMINAL_OXYGEN_NAMES diff --git a/tests/test_io.py b/tests/test_io.py new file mode 100644 index 00000000..530b0fd6 --- /dev/null +++ b/tests/test_io.py @@ -0,0 +1,443 @@ +from contextlib import nullcontext + +import pandas as pd +import pytest +from numpy.testing import assert_equal +from rdkit import Chem +from rdkit.Chem import AllChem +from rdkit.Chem.rdDetermineBonds import DetermineConnectivity + +from prolif.datafiles import datapath +from prolif.io.cif import cif_parser_lite, cif_template_reader +from prolif.io.protein_helper import ( + ProteinHelper, + _assign_intra_props_lone_H, + strip_bonds, +) +from prolif.io.xml import parse_altnames +from prolif.molecule import Molecule +from prolif.residue import Residue + + +@pytest.fixture(scope="module") +def cif() -> str: + """Fixture to load the CIF file for testing.""" + return (datapath / "protein_helper/templates/TPO.cif").read_text() + + +@pytest.fixture(scope="module") +def standard_aa() -> str: + """Fixture to load the standard amino acid CIF file for testing.""" + return (datapath / "protein_helper/templates/standard_aa.cif").read_text() + + +@pytest.fixture(scope="module") +def xml_test_data() -> str: + """Fixture to load the XML test data for altnames parsing.""" + return (datapath / "protein_helper/templates/standard_aa_name.xml").read_text() + + +def test_cif_parser_lite(cif: str, standard_aa: str) -> None: + """Test the CIF parser for a valid CIF file and a standard amino acid CIF file.""" + # Test with a valid CIF file + result = cif_parser_lite(cif) + + assert isinstance(result, dict) + assert isinstance(result["TPO"]["_pdbx_chem_comp_synonyms"], dict) + assert result["TPO"]["_pdbx_chem_comp_synonyms"]["name"] == "PHOSPHONOTHREONINE" + assert isinstance(result["TPO"]["_pdbx_chem_comp_descriptor"], pd.DataFrame) + + # Test with a standard amino acid CIF file + result_2 = cif_parser_lite(standard_aa) + + assert isinstance(result_2, dict) + + +def test_cif_template_reader() -> None: + """Test the CIF template reader.""" + + # Test reading the standard amino acid CIF template + result = cif_template_reader(datapath / "protein_helper/templates/TPO.cif") + + # Check the result structure + assert isinstance(result["TPO"]["_pdbx_chem_comp_synonyms"], dict) + assert result["TPO"]["_pdbx_chem_comp_synonyms"]["name"] == "PHOSPHONOTHREONINE" + assert isinstance(result["TPO"]["_pdbx_chem_comp_descriptor"], pd.DataFrame) + + +def test_xml_parse_altnames(xml_test_data: str) -> None: + """Test the XML parsing of alternative names for residues and atoms.""" + + resname_aliases, atomname_aliases = parse_altnames(xml_test_data) + assert isinstance(resname_aliases, dict) + assert isinstance(atomname_aliases, dict) + + +class TestProteinHelper: + """Test class for protein helper functions.""" + + @pytest.fixture(scope="class") + def input_path(self) -> str: + """Return the path to the input file.""" + return str(datapath / "protein_helper/tpo.pdb") + + @pytest.fixture(scope="class", params=[True, False]) + def input_molecule(self, input_path: str, request) -> Molecule: # type: ignore + """Return the Molecule object for the input file.""" + input_mol = Chem.MolFromPDBFile(input_path, removeHs=request.param) + DetermineConnectivity(input_mol, useHueckel=True) + for atm in input_mol.GetAtoms(): + atm.SetNoImplicit(False) # set no implicit to False + return Molecule.from_rdkit(input_mol) + + @pytest.fixture(scope="class") + def ben_path(self) -> str: + """Return a Molecule object for the BEN path.""" + ben_path = datapath / "protein_helper/ben_test.pdb" + return str(ben_path) + + @pytest.fixture(scope="class") + def custom_template(self) -> dict: + """Return a custom template for testing.""" + + tpo_template = cif_template_reader( + datapath / "protein_helper/templates/TPO.cif" + ) + ace_template = cif_template_reader( + datapath / "protein_helper/templates/ACE.cif" + ) + nme_template = cif_template_reader( + datapath / "protein_helper/templates/NME.cif" + ) + ben_template = cif_template_reader( + datapath / "protein_helper/templates/BEN.cif" + ) + + return { + "XYZ": { + "name": "XYZ", + "SMILES": "C1=CC=CC=C1", + }, + "ABC": { + "name": "ABC", + "SMILES": "C(C(=O)O)N", + }, + "TPO": tpo_template["TPO"], + "ACE": ace_template["ACE"], + "NME": nme_template["NME"], + "BEN": ben_template["BEN"], + } + + @pytest.fixture(scope="class") + def hsd_residue(self) -> Residue: + """Return a HID residue for testing.""" + protein_path = datapath / "implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_hsd.pdb" + input_mol = Chem.MolFromPDBFile(str(protein_path)) + return Molecule.from_rdkit(input_mol).residues[106] + + @pytest.fixture(scope="class") + def mol_missing_atom(self) -> Molecule: + """Return a molecule missing side chain atoms for testing.""" + protein_path = datapath / "implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_hsd.pdb" + input_mol = Chem.MolFromPDBFile(str(protein_path)) + return Molecule(Molecule.from_rdkit(input_mol).residues[0]) + + @pytest.fixture(scope="class") + def protein_helper_default(self) -> ProteinHelper: + """Return a default instance of the ProteinHelper class.""" + return ProteinHelper() + + @pytest.mark.parametrize( + ("templates", "expected_context"), + [ + (None, nullcontext()), + ([], nullcontext()), + ({"ACE": {"SMILES": "CC=O"}}, nullcontext()), + ( + 12345, + pytest.raises( + TypeError, + match=r"Templates must be a dict, a list of dicts or None\.", + ), + ), + ( + ["invalid_format"], + pytest.raises( + TypeError, + match=r"Templates must be a dict, a list of dicts or None\.", + ), + ), + ( + {"RES": {"name": "BEN", "SMILES": "NC(=N)c1ccccc1"}}, + pytest.warns( + UserWarning, match=r"Align the template name \(BEN\) with \(RES\)\." + ), + ), + ], + ) + def test_initialization(self, templates, expected_context) -> None: # type: ignore + """Test the initialization of the TestProteinHelper class.""" + + with expected_context: + protein_helper = ProteinHelper(templates) + + # Exclude the case generating an TypeError, check if templates are set correctly + if not isinstance(expected_context, type(pytest.raises(TypeError))): + assert isinstance(protein_helper.templates, list) + + def test_convert_to_standard_resname(self) -> None: + """Test the conversion of residue names to standard names.""" + + # warning with unknown forcefield name + with pytest.warns( + UserWarning, + match=r"Could not guess the forcefield based on the residue names\. " + r"CYS is assigned to neutral CYS \(charge = 0\)\.", + ): + ProteinHelper.convert_to_standard_resname( + resname="CYS", forcefield_name="unknown" + ) + + # gromos's CYS -> CYX + resname = ProteinHelper.convert_to_standard_resname( + resname="CYS", forcefield_name="gromos" + ) + assert resname == "CYX" + + # Test with an unknown residue name + resname = ProteinHelper.convert_to_standard_resname( + resname="HSD", forcefield_name="unknown" + ) + assert resname == "HID" + + def test_check_resnames(self, custom_template: dict) -> None: + """Test the checking of residue names.""" + + # Test with resnames not within a default templates + with pytest.raises( + ValueError, + match=r"Residue \{'XYZ'\} is not a standard residue or " + r"not in the templates\. Please provide a custom template\.", + ): + ProteinHelper.check_resnames({"ALA", "CYS", "XYZ"}) + + # Test with resnames not with custom template + with pytest.raises( + ValueError, + match=r"Residue \{'ALA'\} is not a standard residue or " + r"not in the templates\. Please provide a custom template\.", + ): + ProteinHelper.check_resnames( + {"ALA", "ABC", "XYZ"}, templates=[custom_template] + ) + + def test_n_residue_heavy_atoms(self, input_molecule: Molecule) -> None: + """Test the counting of heavy atoms in residues.""" + + # Test with a Molecule object + n_heavy_atoms = ProteinHelper.n_residue_heavy_atoms(input_molecule.residues[1]) + assert isinstance(n_heavy_atoms, int) + assert n_heavy_atoms == 11 + + def test_n_template_residue_heavy_atoms(self, custom_template: dict) -> None: + """Test the counting of heavy atoms in template residues.""" + + # Test with a standard amino acid template + template_n_heavy_atoms = ProteinHelper.n_template_residue_heavy_atoms() + assert isinstance(template_n_heavy_atoms, dict) + assert template_n_heavy_atoms["ALA"] == 5 + + # Test with a custom (SMILES) template + custom_template_n_heavy_atoms = ProteinHelper.n_template_residue_heavy_atoms( + templates=[ + custom_template, + {"XYZ": {"name": "XYZ", "test": "duplicate XYZ will be skiped."}}, + ] + ) + assert isinstance(custom_template_n_heavy_atoms, dict) + assert custom_template_n_heavy_atoms["XYZ"] == 6 + + def test_fix_molecule_bond_orders( + self, input_molecule: Molecule, custom_template: dict + ) -> None: + """Test the fixing of bond orders in a Molecule object.""" + + # Test with a Molecule object (using CIF template) + fixed_mol = ProteinHelper.fix_molecule_bond_orders( + input_molecule.residues[1], templates=[custom_template] + ) + assert isinstance(fixed_mol, Residue) + + # Test with a Molecule object (using SMILES template) + fixed_mol_custom = ProteinHelper.fix_molecule_bond_orders( + input_molecule.residues[1], + templates=[ + { + "TPO": { + "name": "TPO", + "SMILES": "C[C@H]([C@@H](C(=O))N)OP(=O)(O)O", + } + } + ], + ) + assert isinstance(fixed_mol_custom, Residue) + + # check two residue are equal and bond orders are fixed + for at1, at2 in zip( + fixed_mol.GetAtoms(), fixed_mol_custom.GetAtoms(), strict=True + ): + assert at1.GetSymbol() == at2.GetSymbol() + + for bond1 in fixed_mol.GetBonds(): + bond2 = fixed_mol_custom.GetBondBetweenAtoms( + bond1.GetBeginAtomIdx(), bond1.GetEndAtomIdx() + ) + assert bond1.GetBondType() == bond2.GetBondType() + + # Test: not found template for residue (TPO) in default templates + with pytest.raises( + ValueError, + match=r"Failed to find template for residue: \'TPO\'", + ): + ProteinHelper.fix_molecule_bond_orders(input_molecule.residues[1]) + + @pytest.mark.parametrize( + ("resnames", "expected"), + [ + ({"HSD"}, "charmm"), + ({"NASP"}, "amber"), + ({"ASN1"}, "gromos"), + ({"HISD"}, "oplsaa"), + ({"CYS"}, "unknown"), + ], + ) + def test_forcefield_guesser(self, resnames, expected) -> None: # type: ignore + """Test the forcefield guesser.""" + + # Test with a known forcefield + forcefield = ProteinHelper.forcefield_guesser(resnames) + assert forcefield == expected + + def test_standardize_protein_no_valid_templates( + self, + input_molecule: Molecule, + protein_helper_default: ProteinHelper, + ) -> None: + """Test the standardization of a protein molecule with no valid templates.""" + # Test with no valid templates + with pytest.raises( + ValueError, + match=r"Residue \{'ACE'\} is not a standard residue or " + r"not in the templates\. Please provide a custom template\.", + ): + protein_helper_default.standardize_protein(input_molecule) + + def test_standardize_protein_missing_heavy_atoms( + self, + mol_missing_atom: Molecule, + protein_helper_default: ProteinHelper, + ) -> None: + """Test the standardization of a protein molecule with missing heavy atoms.""" + + # Test standardizing a molecule with missing heavy atoms + with pytest.warns( + UserWarning, + match=r"Residue MET1\.A has a different number of heavy atoms " + r"than the standard residue\. This may affect H-bond detection\.", + ): + protein_mol = protein_helper_default.standardize_protein(mol_missing_atom) + + assert isinstance(protein_mol, Molecule) + assert len(protein_mol.residues) == len(mol_missing_atom.residues) + + def test_standardize_protein_wrong_format( + self, + protein_helper_default: ProteinHelper, + ) -> None: + """Test the standardization of a protein molecule with wrong format.""" + + # Test with a wrong format (string) + with pytest.raises( + TypeError, + match=r"input_topology must be a string \(path to a PDB file\) or " + r"a prolif Molecule instance\.", + ): + protein_helper_default.standardize_protein("invalid_format") + + def test_standardize_protein( + self, + custom_template: dict, + input_molecule: Molecule, + ben_path: str, + hsd_residue: Residue, + ) -> None: + """Test the standardization of a protein molecule.""" + + # Set up protein helper with a custom template + protein_helper = ProteinHelper(templates=custom_template) + + # Test standardizing a protein molecule + protein_mol = protein_helper.standardize_protein(input_topology=input_molecule) + assert isinstance(protein_mol, Molecule) + assert len(protein_mol.residues) == len(input_molecule.residues) + + # Test with a residue + residue_mol = protein_helper.standardize_protein(Molecule(hsd_residue)) + assert len(residue_mol.residues) == 1 + assert str(residue_mol.residues[0].resid) == "HID109.A" + + # Test with a BENZAMIDINE residue (from path) + ben_mol = protein_helper.standardize_protein(ben_path) + assert isinstance(ben_mol, Molecule) + all_bonds_info = [] + for bond in ben_mol.residues[0].GetBonds(): + if (bond.GetBeginAtom().GetAtomicNum() == 1) or ( + bond.GetEndAtom().GetAtomicNum() == 1 + ): + # skip bonds involving hydrogen atoms + continue + + all_bonds_info.append( + ( + {bond.GetBeginAtomIdx(), bond.GetEndAtomIdx()}, + str(bond.GetBondType()), + ) + ) + + all_bonds_info.sort() + assert_equal( + [ + ({1, 3}, "AROMATIC"), + ({1, 8}, "AROMATIC"), + ({0, 1}, "UNSPECIFIED"), + ({3, 5}, "AROMATIC"), + ({5, 6}, "AROMATIC"), + ({6, 7}, "AROMATIC"), + ({7, 8}, "AROMATIC"), + ({0, 2}, "DOUBLE"), + ({0, 4}, "SINGLE"), + ], + all_bonds_info, + ) + + def test_assign_intra_props_lone_H(self) -> None: + """ + Test the assignment of intra properties for a residue with a lone hydrogen. + """ + + mol = Chem.MolFromSmiles("CC") + mol = Chem.AddHs(mol) + AllChem.EmbedMolecule(mol, AllChem.ETKDG()) # type: ignore + + strip_mol = strip_bonds(mol) + + with Chem.RWMol(strip_mol) as em: + # add a existing bond before testing the function + em.AddBond(0, 1, order=Chem.BondType.SINGLE) + em.AddBond(0, 2, order=Chem.BondType.SINGLE) + + # test the function + em_fixed = _assign_intra_props_lone_H(em) + + for bond1, bond2 in zip(mol.GetBonds(), em_fixed.GetBonds(), strict=True): + assert bond1.GetBondType() == bond2.GetBondType() From c36c0c34400a7cbfa74c64bf3689381549b77640 Mon Sep 17 00:00:00 2001 From: "Yu-Yuan (Stuart) Yang" Date: Tue, 26 Aug 2025 15:58:00 +0100 Subject: [PATCH 2/4] Implicit hbond main function (#284) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * implicit interactions draft * prolif/interactions/interactions.py fixed with comments * add hbond probability function * Update prolif/interactions/interactions.py Co-authored-by: Cédric Bouysset * interactions update * Update prolif/interactions/interactions.py Co-authored-by: Cédric Bouysset * Update prolif/interactions/interactions.py Co-authored-by: Cédric Bouysset * update g and d in vina_hbond_potential * merge two notebooks to one * add atom angle checks * first version of implicit hbond calculation with geometry check and vina hbond potential * fix type hint, and include data for building * data restructure * fix path in notebook * add tests and update SMARTS * modify tests * increase test coverage * modified comments and refresh the online falling checks * tests with include_water and ignore_geometry_checks flags * add geometry test * add more tests to cover * prolif constant add HOH into resname converting map * fix lint and type hint * update test * Update prolif/interactions/interactions.py Co-authored-by: Cédric Bouysset <131689166+cbouysset@users.noreply.github.com> * fixed with code review * check non-water atom's geometry as well (in an interaction involving waters * update notebooks and docs * update notebooks * udpate tests and notebooks * update docs * update docs * update residue name for atoms in molecule * update tutorials, try to fix the link * update tutorials * udpate parameters, with code review * update test * implicit H-bond tutorials done * update tutorials * add version, move vina hbond potential g and b as parameters * adjust docs * add important note in protein helper function * Update prolif/io/protein_helper.py Co-authored-by: Cédric Bouysset * move constants.py to io/constants.py, improve docs, change variables' names, remove vdwradii arguments in implicit H-bond * udpate docs * udpate docs * remove acceptor angles from the parameters --------- Co-authored-by: Cédric Bouysset Co-authored-by: Cédric Bouysset <131689166+cbouysset@users.noreply.github.com> --- docs/notebooks/implicit-hbond.ipynb | 4088 ++--------------- docs/source/modules/utils.rst | 9 +- docs/source/tutorials.rst | 7 + .../ligand_files => }/1.D.sdf | 0 .../ligand_files => }/1.D_protonated.sdf | 0 prolif/data/implicitHbond/README.md | 2 +- .../{1s2g__1__1.A_2.C__1.D => }/receptor.pdb | 0 .../receptor_hsd.pdb | 0 .../receptor_ph7_amber.pdb | 0 .../receptor_ph7_amber2.pdb | 0 prolif/interactions/__init__.py | 2 + prolif/interactions/constants.py | 7 + prolif/interactions/interactions.py | 470 +- prolif/io/cif.py | 9 + prolif/{ => io}/constants.py | 2 + prolif/io/protein_helper.py | 73 +- pyproject.toml | 3 + tests/conftest.py | 36 + tests/test_constants.py | 4 +- tests/test_interactions.py | 249 +- tests/test_io.py | 4 +- 21 files changed, 1165 insertions(+), 3800 deletions(-) rename prolif/data/implicitHbond/{1s2g__1__1.A_2.C__1.D/ligand_files => }/1.D.sdf (100%) rename prolif/data/implicitHbond/{1s2g__1__1.A_2.C__1.D/ligand_files => }/1.D_protonated.sdf (100%) rename prolif/data/implicitHbond/{1s2g__1__1.A_2.C__1.D => }/receptor.pdb (100%) rename prolif/data/implicitHbond/{1s2g__1__1.A_2.C__1.D => }/receptor_hsd.pdb (100%) rename prolif/data/implicitHbond/{1s2g__1__1.A_2.C__1.D => }/receptor_ph7_amber.pdb (100%) rename prolif/data/implicitHbond/{1s2g__1__1.A_2.C__1.D => }/receptor_ph7_amber2.pdb (100%) rename prolif/{ => io}/constants.py (98%) diff --git a/docs/notebooks/implicit-hbond.ipynb b/docs/notebooks/implicit-hbond.ipynb index 2641d945..48d1a8aa 100644 --- a/docs/notebooks/implicit-hbond.ipynb +++ b/docs/notebooks/implicit-hbond.ipynb @@ -1,3935 +1,491 @@ { "cells": [ { - "cell_type": "code", - "execution_count": 1, + "cell_type": "markdown", "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/home/yuyang/Project_local/ProLIF/.venv/lib/python3.11/site-packages/MDAnalysis/topology/TPRParser.py:161: DeprecationWarning: 'xdrlib' is deprecated and slated for removal in Python 3.13\n", - " import xdrlib\n" - ] - } - ], "source": [ - "import MDAnalysis as mda\n", - "\n", - "import prolif as plf\n", - "from prolif.datafiles import datapath" + "# Implicit hydrogen bond interaction\n", + "This tutorial showcases how to calculate hydrogen bond (H-bond) interations for a topology with only heavy atoms (implicit hydrogens). Also, the difference between the implicit and explicit methods are demonstrated.\n", + " \n", + "Before getting started to the implicit H-bond calculation, we need to make sure the bond orders of molecules are corrected. We introduce a protein helper function (`ProteinHelper`) to do all in once. " ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "# Explicit H-bond interaction method (standard method)" + "## Protein helper function\n", + "The protein helper function is designed to fix the bond orders in your topology file based on a given molecule template. The algorithms of fixing the bond orders are inspired by [pdbinf](https://github.com/OpenFreeEnergy/pdbinf) and RDKit's function (`rdkit.Chem.AllChem.AssignBondOrdersFromTemplate`). \n" ] }, { - "cell_type": "code", - "execution_count": 2, + "cell_type": "markdown", "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "332" - ] - }, - "execution_count": 2, - "metadata": {}, - "output_type": "execute_result" - } - ], "source": [ - "# Path to file\n", - "data_path = datapath / \"implicitHbond/1s2g__1__1.A_2.C__1.D\"\n", - "protein_path = data_path / \"receptor_ph7_amber2.pdb\"\n", - "u = mda.Universe(str(protein_path))\n", - "protein_mol = plf.Molecule.from_mda(u)\n", - "protein_mol.n_residues" + "### A small example: ACE-TPO-NME\n", + "This example is originally come from [pdbinf](https://github.com/OpenFreeEnergy/pdbinf). This example shows a molecule with three residues: [ACE](https://www.rcsb.org/ligand/ACE), [TPO](https://www.rcsb.org/ligand/TPO), [NME](https://www.rcsb.org/ligand/NME). You can find the correct bond orders at [RCSB PDB](https://www.rcsb.org/)." ] }, { "cell_type": "code", - "execution_count": 3, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "image/svg+xml": [ - "\n", - "\n", - " \n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "" - ], - "text/plain": [ - "" - ] - }, - "execution_count": 3, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "# check that residues 260 to 262 were processed correctly\n", - "# remove the `slice(260, 263)` part to show all residues\n", - "plf.display_residues(protein_mol, slice(100, 120))" + "from rdkit import Chem\n", + "from rdkit.Chem.rdDetermineBonds import DetermineConnectivity\n", + "\n", + "from prolif import Molecule\n", + "from prolif.datafiles import datapath\n", + "\n", + "protein_path = datapath / \"protein_helper/tpo.pdb\"\n", + "\n", + "# Read the data with RDKit\n", + "mol = Chem.MolFromPDBFile(str(protein_path), removeHs=False)\n", + "DetermineConnectivity(mol, useHueckel=True)\n", + "for atm in mol.GetAtoms():\n", + " atm.SetNoImplicit(False) # set no implicit to False\n", + "\n", + "# Convert to ProLIF Molecule\n", + "mol = Molecule.from_rdkit(mol)\n", + "print([res for res in mol.residues])\n", + "mol" ] }, { "cell_type": "code", - "execution_count": 4, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "image/svg+xml": [ - "\n", - "\n", - " \n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "" - ], - "text/plain": [ - "" - ] - }, - "execution_count": 4, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "supplier = plf.sdf_supplier(data_path / \"ligand_files/1.D_protonated.sdf\")\n", - "ligand = supplier[0]\n", - "plf.display_residues(ligand, size=(400, 200))" + "import prolif as plf\n", + "\n", + "plf.display_residues(mol)" ] }, { - "cell_type": "code", - "execution_count": 5, + "cell_type": "markdown", "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "['Anionic',\n", - " 'CationPi',\n", - " 'Cationic',\n", - " 'EdgeToFace',\n", - " 'FaceToFace',\n", - " 'HBAcceptor',\n", - " 'HBDonor',\n", - " 'Hydrophobic',\n", - " 'MetalAcceptor',\n", - " 'MetalDonor',\n", - " 'PiCation',\n", - " 'PiStacking',\n", - " 'VdWContact',\n", - " 'XBAcceptor',\n", - " 'XBDonor']" - ] - }, - "execution_count": 5, - "metadata": {}, - "output_type": "execute_result" - } - ], "source": [ - "plf.Fingerprint.list_available()" + "Considering these three residues are not standard protein residues (20 amino acids), you will need to provide a template for the additional residues. We provide two ways to load your templates into your protein helper function.\n", + "1. CIF template: you can look up your residue (ligand) at [RCSB PDB](https://www.rcsb.org/)'s ligand page and download it by clicking *Download Files > Definition (CIF format)*.\n", + "2. SMILES string template: simply provide a SMILES string for your residue or ligand." ] }, { "cell_type": "code", - "execution_count": 6, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "application/vnd.jupyter.widget-view+json": { - "model_id": "4eae54be7f624d2395e69c0c0eecff60", - "version_major": 2, - "version_minor": 0 - }, - "text/plain": [ - " 0%| | 0/1 [00:00" - ] - }, - "execution_count": 6, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "# use default interactions\n", - "fp_count = plf.Fingerprint(count=True)\n", - "fp_count.run_from_iterable([ligand], protein_mol)" + "from prolif.datafiles import datapath\n", + "from prolif.io.cif import cif_template_reader\n", + "from prolif.io.protein_helper import ProteinHelper\n", + "\n", + "# load templates\n", + "ace_template = {\"ACE\": {\"SMILES\": \"CC=O\"}}\n", + "tpo_template = {\"TPO\": {\"SMILES\": \"C[C@H]([C@@H](C(=O))N)OP(=O)(O)O\"}}\n", + "# tpo_template = cif_template_reader(\n", + "# datapath / \"protein_helper/templates/TPO.cif\"\n", + "# ) # alternative\n", + "nme_template = cif_template_reader(datapath / \"protein_helper/templates/NME.cif\")\n", + "\n", + "# fix molecule by the templates\n", + "protein_helper = ProteinHelper(templates=[ace_template, tpo_template, nme_template])" ] }, { - "cell_type": "code", - "execution_count": 7, + "cell_type": "markdown", "metadata": {}, - "outputs": [ - { - "data": { - "text/html": [ - "
\n", - "\n", - "\n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - "
Frame0
ligandproteininteraction
UNL1TYR11.AVdWContact1
GLY13.AVdWContact2
SER14.AHBAcceptor1
VdWContact2
TYR17.AHBDonor1
VdWContact1
PRO44.AHydrophobic3
VdWContact1
PHE45.AHydrophobic13
TRP67.AHydrophobic1
THR71.AHydrophobic2
ASP75.AVdWContact4
ASP95.AVdWContact5
GLU101.AVdWContact3
ASN128.BVdWContact4
LEU129.BHydrophobic5
MET130.BHydrophobic1
VdWContact2
TYR167.BHBDonor1
VdWContact3
\n", - "
" - ], - "text/plain": [ - "Frame 0\n", - "ligand protein interaction \n", - "UNL1 TYR11.A VdWContact 1\n", - " GLY13.A VdWContact 2\n", - " SER14.A HBAcceptor 1\n", - " VdWContact 2\n", - " TYR17.A HBDonor 1\n", - " VdWContact 1\n", - " PRO44.A Hydrophobic 3\n", - " VdWContact 1\n", - " PHE45.A Hydrophobic 13\n", - " TRP67.A Hydrophobic 1\n", - " THR71.A Hydrophobic 2\n", - " ASP75.A VdWContact 4\n", - " ASP95.A VdWContact 5\n", - " GLU101.A VdWContact 3\n", - " ASN128.B VdWContact 4\n", - " LEU129.B Hydrophobic 5\n", - " MET130.B Hydrophobic 1\n", - " VdWContact 2\n", - " TYR167.B HBDonor 1\n", - " VdWContact 3" - ] - }, - "execution_count": 7, - "metadata": {}, - "output_type": "execute_result" - } - ], "source": [ - "df = fp_count.to_dataframe()\n", - "df.T" + "````{important}\n", + "If you would like to use SMILES templates, you have to first indicate your residue name, and then define your SMILES string in a dictionary with key `SMILES`. For instance:\n", + "```python\n", + "{\n", + " \"[residue name]\": {\n", + " \"SMILES\": \"[your smiles string]\"\n", + " },\n", + " ...\n", + "}\n", + "```\n", + "````\n", + "\n", + "```{tip}\n", + "If using SMILES templates, you might need to **modify your SMILES string by pruning one oxygen in an acetate group** (especially, if your residue is not in the terminus). For instance in the above example, original `TPO` residue's SMILES is *C\\[C@H\\](\\[C@@H\\](C(=O)**O**)N)OP(=O)(O)O* (if you look at [RCSB TPO page](https://www.rcsb.org/ligand/TPO)), but your template should be *C\\[C@H\\](\\[C@@H\\](C(=O))N)OP(=O)(O)O*. It is because prolif splits your molecule into residues at the amide bonds before calculating molecular interactions. The `ProteinHelper` is correcting your **residues**, so you actually have to provide templates without `-OH` in the acetate group forming amide bond.\n", + "```\n" ] }, { - "cell_type": "code", - "execution_count": 8, + "cell_type": "markdown", "metadata": {}, - "outputs": [ - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "execution_count": 8, - "metadata": {}, - "output_type": "execute_result" - } - ], "source": [ - "view = fp_count.plot_lignetwork(ligand, kind=\"frame\", frame=0, display_all=True)\n", - "view" + "Let's fix the residues." ] }, { "cell_type": "code", - "execution_count": 9, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "application/3dmoljs_load.v0": "
\n

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

\n
\n", - "text/html": [ - "
\n", - "

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

\n", - "
\n", - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/plain": [ - "" - ] - }, - "execution_count": 9, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "view = fp_count.plot_3d(ligand, protein_mol, frame=0, display_all=False)\n", - "view" + "# fix molecule by the templates\n", + "fixed_mol = protein_helper.standardize_protein(mol)\n", + "\n", + "plf.display_residues(mol)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "# Implicit H-bond interaction method" + "Now, it works.\n", + "\n", + "After learning how to use protein helper function, we can now learn to calculate the implicit H-bond interactions." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "## Protein helper function\n", - "The protein helper function (designed for implcit H-bond interaction method) is a powerful function to fix the bond orders in your topology file based on a given molecule template.\n" + "## Implicit H-bond interactions\n", + "First, we read the receptor (protein) and fix the bond orders with `ProteinHelper`." ] }, { "cell_type": "code", - "execution_count": 10, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ + "# read the receptor\n", + "from rdkit import Chem\n", + "\n", + "from prolif.datafiles import datapath\n", "from prolif.io.protein_helper import ProteinHelper\n", - "from prolif.io.cif import cif_template_reader\n", "\n", - "# load templates\n", - "ace_template = {\"ACE\": {\"SMILES\": \"CC=O\"}}\n", - "# tpo_template = cif_template_reader(datapath / \"TPO.cif\")\n", - "tpo_template = {\"TPO\": {\"SMILES\": \"C[C@H]([C@@H](C(=O))N)OP(=O)(O)O\"}}\n", - "nme_template = cif_template_reader(datapath / \"protein_helper/templates/NME.cif\")\n", + "data_path = datapath / \"implicitHbond\"\n", + "protein_path_i = data_path / \"receptor.pdb\"\n", + "protein_mol_i = Molecule.from_rdkit(Chem.MolFromPDBFile((str(protein_path_i))))\n", "\n", - "# fix molecule by the templates\n", - "protein_helper = ProteinHelper(templates=[ace_template, tpo_template, nme_template])" + "protein_helper = ProteinHelper()\n", + "\n", + "# fix the receptor\n", + "protein_mol_i = protein_helper.standardize_protein(protein_mol_i)\n", + "\n", + "plf.display_residues(protein_mol_i, slice(100, 108))" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Don't worry if there is a lot of warning message generated. It is because your topology file is not complete for some residues (e.g., only have backbone and miss some heavy atoms at the side chain). If the residues are not close to your ligand, it should be fine.\n", + "\n", + "```{note}\n", + "The protein helper function automatically determines the appropriate forcefield based on the residue name. **This is important because, in certain forcefields, specific residue names correspond to particular protonation states of the residue.** The function ensures that your residue is adjusted to match the correct protonation state associated with the selected forcefield.\n", + "\n", + "In the above example, the protein helper function fails to guess the forcefield, and thus it assigns the residues' protonated states based on default settings (basically, pH = 7 and CYS is neutralized).\n", + "```\n", + "\n", + "```{tip}\n", + "You can modify the residue name for your residue to get different protonated state of the residue when using protein helper function. This approach is particularly useful when investigating different protonation states of residues.\n", + "```" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Next, we read the ligand. Because the file is in `.sdf` format, we used `prolif.sdf_supplier` to read it." ] }, { "cell_type": "code", - "execution_count": 11, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "image/png": "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", - "text/plain": [ - "" - ] - }, - "execution_count": 11, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "from rdkit import Chem\n", - "from rdkit.Chem.rdDetermineBonds import DetermineConnectivity\n", + "# Read the ligand\n", + "ligand_i = plf.sdf_supplier(data_path / \"1.D.sdf\")[0]\n", + "plf.display_residues(ligand_i, size=(400, 200))" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We then used `prolif.Fingerprint` to find the implicit hydrogen bonds by setting `interactions= [\"ImplicitHBAcceptor\", \"ImplicitHBDonor\"]`. \n", "\n", - "protein_path = datapath / \"protein_helper/tpo.pdb\"\n", - "mol = Chem.MolFromPDBFile(str(protein_path), removeHs=False)\n", - "DetermineConnectivity(mol, useHueckel=True)\n", - "for atm in mol.GetAtoms():\n", - " atm.SetNoImplicit(False) # set no implicit to False\n", - "mol = plf.Molecule.from_rdkit(mol)\n", - "mol" + "Then, we used `run_from_iterable` to calculate the implicit H-bond interactions." ] }, { "cell_type": "code", - "execution_count": 12, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "image/svg+xml": [ - "\n", - "\n", - " \n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "" - ], - "text/plain": [ - "" - ] - }, - "execution_count": 12, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "plf.display_residues(mol)" + "fp_i = plf.Fingerprint(\n", + " interactions=[\"ImplicitHBAcceptor\", \"ImplicitHBDonor\"],\n", + " count=True,\n", + ")\n", + "fp_i.run_from_iterable([ligand_i], protein_mol_i)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "````{note}\n", + "Some parameters for the implicit H-bond method can be set. \n", + "\n", + "For instance, if you want to include waters for detecting interactions, use `\"include_water\": True`. \n", + "\n", + "Geometric checks play an important role in the implicit hydrogen bond method by filtering out impossible interaction pairs. You can make the method more flexible by adjusting the tolerance thresholds for acceptor or donor atom angles and plane angles (plane angles only for sp2-hybridized heavy atoms). This allows you to include more or fewer interactions based on your needs. Increasing the tolerance reduces the geometric restrictions. Our default settings are fine-tuned by a dataset from RCSB PDB. If you don't want any geometry check, you can simply apply `\"ignore_geometry_checks\": True`. \n", + "\n", + "Here is an example to adjust the parameters:\n", + "\n", + "```python\n", + "fp_i = plf.Fingerprint(\n", + " interactions=[\"ImplicitHBAcceptor\", \"ImplicitHBDonor\"],\n", + " count=True,\n", + " parameters={\n", + " \"ImplicitHBAcceptor\": {\n", + " \"include_water\": True, # include water residues in the detection\n", + " \"tolerance_dev_daa\": 30, # atom angle deviation tolerance for donor\n", + " \"tolerance_dev_dpa\": 30, # plane angle deviation tolerance for donor\n", + " \"ignore_geometry_checks\": True, # to skip geometry checks\n", + " },\n", + " \"ImplicitHBDonor\": {\n", + " \"include_water\": True, # include water residues in the detection\n", + " \"tolerance_dev_daa\": 30, # atom angle deviation tolerance for donor\n", + " \"tolerance_dev_dpa\": 30, # plane angle deviation tolerance for donor\n", + " \"ignore_geometry_checks\": False, # not to skip geometry checks\n", + " },\n", + " },\n", + "\n", + ")\n", + "```\n", + "````" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Similar to the previous tutorials, we converted the fingerprint into a table." ] }, { "cell_type": "code", - "execution_count": 13, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ - "# fix molecule by the templates\n", - "fixed_mol = protein_helper.standardize_protein(mol)" + "df_i = fp_i.to_dataframe().T\n", + "df_i" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Metadata\n", + "\n", + "If you would like to have more details (metadata), use `.ifp` with the key `(\"[ligand's resname][resid].[chainid]\", \"[protine's resname][resid].[chainid]\")`. Mostly, metadata are related to the geometric checks, including raw atom and plane angles and their deviations. We also included `vina_hbond_potential` to assess the likelihood of an interaction occurring. Higher values of `vina_hbond_potential` suggest a stronger probability of the interaction." ] }, { "cell_type": "code", - "execution_count": 14, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "image/svg+xml": [ - "\n", - "\n", - " \n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "" - ], - "text/plain": [ - "" - ] - }, - "execution_count": 14, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "plf.display_residues(fixed_mol, sanitize=True)" + "fp_i.ifp[0][(\"UNL1\", \"TYR167.B\")]" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "## Calculate implicit H-bond interaction" + "````{tip}\n", + "If you have underscore (`_`) in your chain ID, you might have `KeyError`. Try to use `ResidueId` rather than `string` format as the dictionary key.\n", + "\n", + "```python\n", + ">>> fp_i.ifp[0][(\"UNL1\", \"HOH1._\")] # Not working\n", + "KeyError: (ResidueId(UNL, 1, None), ResidueId(HOH, 1, None))\n", + "\n", + "# try this\n", + ">>> from prolif.residue import ResidueId\n", + "\n", + ">>> fp_i.ifp[0][(ResidueId(\"UNL\", 1, None), ResidueId(\"HOH\", 1, \"_\"))]\n", + "{'ImplicitHBAcceptor': ... }\n", + "```\n", + "````" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Visualization" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "For 2D ligand-centered plot, use `plot_lignetwork` with your ligand." ] }, { "cell_type": "code", - "execution_count": 15, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ - "protein_path = data_path / \"receptor_hsd.pdb\"\n", - "protein_mol = plf.Molecule.from_rdkit(Chem.MolFromPDBFile((str(protein_path))))" + "view = fp_i.plot_lignetwork(ligand_i, kind=\"frame\", frame=0, display_all=True)\n", + "view" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "For a protein-ligand complex, `plot_3d` is a better way to explore the interactions. It is noted that you might need to set the water molecules into `\"sphere\"` to visualize it." ] }, { "cell_type": "code", - "execution_count": 16, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "image/svg+xml": [ - "\n", - "\n", - " \n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "" - ], - "text/plain": [ - "" - ] - }, - "execution_count": 16, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "plf.display_residues(protein_mol, slice(100, 120))" + "view = fp_i.plot_3d(\n", + " ligand_i, protein_mol_i, frame=0, display_all=True, remove_hydrogens=False\n", + ")\n", + "view.setStyle(\n", + " {\n", + " \"resn\": \"HOH\",\n", + " },\n", + " {\"sphere\": {\"radius\": 0.5, \"color\": \"red\"}},\n", + ")\n", + "view" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Explicit H-bond interaction method (standard method)\n", + "As a reference, we also calculated the explicit H-bond interactions for the same system." ] }, { "cell_type": "code", - "execution_count": 17, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue MET1.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue LYS2.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue VAL5.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue ARG22.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue LYS27.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue GLU30.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue LYS34.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue LYS55.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue GLU58.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue GLU122.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue GLU124.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue LYS125.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue LYS126.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue THR143.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue GLU146.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue LYS147.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue GLU155.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue TYR167.A has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue LYS2.B has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue VAL5.B has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue SER18.B has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue LYS55.B has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue ASN56.B has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue GLU58.B has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue GLU119.B has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n", - "/tmp/ipykernel_3806295/3137556856.py:2: UserWarning: Residue GLU146.B has a different number of heavy atoms than the standard residue. This may affect H-bond detection.\n", - " fixed_protein_mol = protein_helper.standardize_protein(protein_mol)\n" - ] - } - ], + "outputs": [], "source": [ - "# Standardize the protein residues\n", - "fixed_protein_mol = protein_helper.standardize_protein(protein_mol)" + "import MDAnalysis as mda\n", + "\n", + "from prolif import Molecule\n", + "from prolif.datafiles import datapath\n", + "\n", + "# Read the protonated protein file\n", + "data_path = datapath / \"implicitHbond\"\n", + "protein_path = data_path / \"receptor_ph7_amber2.pdb\"\n", + "u = mda.Universe(str(protein_path))\n", + "protein_mol = Molecule.from_mda(u)\n", + "\n", + "plf.display_residues(protein_mol, slice(100, 108))" ] }, { "cell_type": "code", - "execution_count": 18, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "image/svg+xml": [ - "\n", - "\n", - " \n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "" - ], - "text/plain": [ - "" - ] - }, - "execution_count": 18, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "plf.display_residues(protein_mol, slice(100, 120))" + "# Read the protonated ligand file\n", + "ligand = plf.sdf_supplier(str(data_path / \"1.D_protonated.sdf\"))[0]\n", + "plf.display_residues(ligand, size=(400, 200))" ] }, { "cell_type": "code", - "execution_count": 19, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "image/svg+xml": [ - "\n", - "\n", - " \n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "" - ], - "text/plain": [ - "" - ] - }, - "execution_count": 19, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "supplier_implicit = plf.sdf_supplier(f\"{data_path}/ligand_files/1.D.sdf\")\n", - "ligand_implicit = supplier_implicit[0]\n", - "plf.display_residues(ligand_implicit, size=(400, 200))" + "# Calculate default H-bond interactions\n", + "fp_count = plf.Fingerprint([\"HBDonor\", \"HBAcceptor\"], count=True)\n", + "fp_count.run_from_iterable([ligand], protein_mol)" ] }, { "cell_type": "code", - "execution_count": 20, + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# Get the fingerprint DataFrame\n", + "df = fp_count.to_dataframe().T\n", + "df" + ] + }, + { + "cell_type": "markdown", "metadata": {}, - "outputs": [ - { - "data": { - "application/vnd.jupyter.widget-view+json": { - "model_id": "33ce7fd1967647e097057ba5988143f3", - "version_major": 2, - "version_minor": 0 - }, - "text/plain": [ - " 0%| | 0/1 [00:00" - ] - }, - "execution_count": 20, - "metadata": {}, - "output_type": "execute_result" - } - ], "source": [ - "fp_count_implicit = plf.Fingerprint(count=True)\n", - "fp_count_implicit.run_from_iterable([ligand_implicit], protein_mol)" + "### 2D/3D Visualization" ] }, { "cell_type": "code", - "execution_count": 21, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "text/html": [ - "
\n", - "\n", - "\n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - "
Frame0
ligandproteininteraction
UNL1PHE45.AHydrophobic11
TRP67.AHydrophobic1
ASP75.AVdWContact3
ASP95.AVdWContact4
GLU101.AVdWContact2
ASN128.BVdWContact1
MET130.BVdWContact1
TYR167.BVdWContact1
HOH1._VdWContact1
\n", - "
" - ], - "text/plain": [ - "Frame 0\n", - "ligand protein interaction \n", - "UNL1 PHE45.A Hydrophobic 11\n", - " TRP67.A Hydrophobic 1\n", - " ASP75.A VdWContact 3\n", - " ASP95.A VdWContact 4\n", - " GLU101.A VdWContact 2\n", - " ASN128.B VdWContact 1\n", - " MET130.B VdWContact 1\n", - " TYR167.B VdWContact 1\n", - " HOH1._ VdWContact 1" - ] - }, - "execution_count": 21, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "df_implicit = fp_count_implicit.to_dataframe()\n", - "df_implicit.T\n", - "# due to the hydrogen is removed in protein, the protein cannot be hydrogen donor\n", - "# (no HBAcceptor interaction from the pointview of the ligand)\n", - "\n", - "# (note that the hydrophobic interaction also affected due to the lack of explicit hydrogens)\n", - "# (might need to modify the SMARTS patterns)" + "view = fp_count.plot_lignetwork(ligand, kind=\"frame\", frame=0, display_all=True)\n", + "view" ] }, { "cell_type": "code", - "execution_count": 22, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "execution_count": 22, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "view = fp_count_implicit.plot_lignetwork(\n", - " ligand_implicit, kind=\"frame\", frame=0, display_all=True\n", + "view = fp_count.plot_3d(\n", + " ligand, protein_mol, frame=0, display_all=False, remove_hydrogens=False\n", ")\n", "view" ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Comparison between explicit and implicit H-bond interaction methods\n", + "Finally, let’s compare the explicit and implicit hydrogen bond interaction methods. As shown in the visualization below, the implicit method tends to detect more interactions. This is because the explicit hydrogen bond method relies on how hydrogens are added to the ligand and protein structures. For some rotatable hydrogen donors, you can imagine these donors as being flexible during molecular dynamics simulations. The explicit method typically captures a single conformational state of hydrogen bond interactions, whereas the implicit method can be seen as integrating results from multiple conformational states. This is the fundamental difference between the two methods, and neither is inherently superior. The choice depends on the type of information you aim to extract from your data." + ] + }, { "cell_type": "code", - "execution_count": 23, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "application/3dmoljs_load.v0": "
\n

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

\n
\n", - "text/html": [ - "
\n", - "

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

\n", - "
\n", - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/plain": [ - "" - ] - }, - "execution_count": 23, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "view = fp_count_implicit.plot_3d(\n", - " ligand_implicit, protein_mol, frame=0, display_all=True\n", - ")\n", - "view.setStyle(\n", - " {\n", - " \"resn\": \"HOH\",\n", - " },\n", - " {\"sphere\": {\"radius\": 0.5}},\n", - ")\n", + "from prolif.plotting.complex3d import Complex3D\n", + "\n", + "# create Complex3D objects (explicit, left)\n", + "comp3D = Complex3D.from_fingerprint(fp_count, ligand, protein_mol, frame=0)\n", + "# (implicit, right)\n", + "other_comp3D = Complex3D.from_fingerprint(fp_i, ligand_i, protein_mol_i, frame=0)\n", + "\n", + "# compare the two Complex3D objects\n", + "view = comp3D.compare(other_comp3D, display_all=True)\n", "view" ] } diff --git a/docs/source/modules/utils.rst b/docs/source/modules/utils.rst index 43ed0d86..b2d0f2ce 100644 --- a/docs/source/modules/utils.rst +++ b/docs/source/modules/utils.rst @@ -2,4 +2,11 @@ Helper functions ================ .. automodule:: prolif.utils - :members: get_residues_near_ligand, select_over_trajectory, pandas_series_to_bv, to_dataframe, to_bitvectors \ No newline at end of file + :members: get_residues_near_ligand, select_over_trajectory, pandas_series_to_bv, to_dataframe, to_bitvectors + +.. automodule:: prolif.io.protein_helper + :members: ProteinHelper, assign_bond_orders_from_smiles, strip_bonds, assign_intra_props + +.. automodule:: prolif.io.cif + :members: cif_template_reader, cif_parser_lite + diff --git a/docs/source/tutorials.rst b/docs/source/tutorials.rst index 6a1052e0..e60a7af5 100644 --- a/docs/source/tutorials.rst +++ b/docs/source/tutorials.rst @@ -66,3 +66,10 @@ interactions, ignoring backbone interactions and such, you can have a look at th tutorial: :ref:`notebooks/advanced:Advanced usage` + +**Implicit hydrogen methods**: If your topology does not contain hydrogen atoms, you can +still use the implicit hydrogen methods to generate interaction fingerprints. This method is +useful for quickly comparing your experimental structure with computational results. + +- :ref:`notebooks/implicit-hbond:Implicit hydrogen bond interaction` + diff --git a/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/ligand_files/1.D.sdf b/prolif/data/implicitHbond/1.D.sdf similarity index 100% rename from prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/ligand_files/1.D.sdf rename to prolif/data/implicitHbond/1.D.sdf diff --git a/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/ligand_files/1.D_protonated.sdf b/prolif/data/implicitHbond/1.D_protonated.sdf similarity index 100% rename from prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/ligand_files/1.D_protonated.sdf rename to prolif/data/implicitHbond/1.D_protonated.sdf diff --git a/prolif/data/implicitHbond/README.md b/prolif/data/implicitHbond/README.md index bf7570cd..4199415f 100644 --- a/prolif/data/implicitHbond/README.md +++ b/prolif/data/implicitHbond/README.md @@ -1,4 +1,4 @@ -The example `1s2g__1__1.A_2.C__1.D` is originally from PLINDER tutorial dataset. +The example is originally from PLINDER tutorial dataset `1s2g__1__1.A_2.C__1.D`. Raw file from PLINDER: * `ligand_files/1.D.sdf` diff --git a/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor.pdb b/prolif/data/implicitHbond/receptor.pdb similarity index 100% rename from prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor.pdb rename to prolif/data/implicitHbond/receptor.pdb diff --git a/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_hsd.pdb b/prolif/data/implicitHbond/receptor_hsd.pdb similarity index 100% rename from prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_hsd.pdb rename to prolif/data/implicitHbond/receptor_hsd.pdb diff --git a/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_ph7_amber.pdb b/prolif/data/implicitHbond/receptor_ph7_amber.pdb similarity index 100% rename from prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_ph7_amber.pdb rename to prolif/data/implicitHbond/receptor_ph7_amber.pdb diff --git a/prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_ph7_amber2.pdb b/prolif/data/implicitHbond/receptor_ph7_amber2.pdb similarity index 100% rename from prolif/data/implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_ph7_amber2.pdb rename to prolif/data/implicitHbond/receptor_ph7_amber2.pdb diff --git a/prolif/interactions/__init__.py b/prolif/interactions/__init__.py index f498687b..0272fa79 100644 --- a/prolif/interactions/__init__.py +++ b/prolif/interactions/__init__.py @@ -15,6 +15,8 @@ HBAcceptor, HBDonor, Hydrophobic, + ImplicitHBAcceptor, + ImplicitHBDonor, MetalAcceptor, MetalDonor, PiCation, diff --git a/prolif/interactions/constants.py b/prolif/interactions/constants.py index 9255f512..b725197a 100644 --- a/prolif/interactions/constants.py +++ b/prolif/interactions/constants.py @@ -4,6 +4,7 @@ from MDAnalysis.topology.tables import vdwradii from rdkit.Chem import GetPeriodicTable +from rdkit.Chem.rdchem import HybridizationType VDWRADII: dict[str, float] = { symbol.capitalize(): radius for symbol, radius in vdwradii.items() @@ -116,3 +117,9 @@ "rdkit": RDKIT_VDWRADII, "csd": CSD_VDWRADII, } + +IDEAL_ATOM_ANGLES = { + HybridizationType.SP3: 109.5, + HybridizationType.SP2: 120.0, + HybridizationType.SP: 180.0, +} diff --git a/prolif/interactions/interactions.py b/prolif/interactions/interactions.py index ec515857..9c1eb6d6 100644 --- a/prolif/interactions/interactions.py +++ b/prolif/interactions/interactions.py @@ -12,11 +12,12 @@ from collections.abc import Iterator from itertools import product -from math import degrees, radians +from math import degrees, pi, radians from typing import TYPE_CHECKING, Literal from rdkit import Geometry from rdkit.Chem import MolFromSmarts +from rdkit.Chem.rdchem import HybridizationType from prolif.interactions.base import ( BasePiStacking, @@ -25,7 +26,8 @@ Interaction, SingleAngle, ) -from prolif.interactions.constants import VDW_PRESETS, VDWRADII # noqa +from prolif.interactions.constants import IDEAL_ATOM_ANGLES, VDW_PRESETS +from prolif.io.constants import RESNAME_ALIASES from prolif.utils import angle_between_limits, get_centroid, get_ring_normal_vector if TYPE_CHECKING: @@ -41,6 +43,8 @@ "HBAcceptor", "HBDonor", "Hydrophobic", + "ImplicitHBAcceptor", + "ImplicitHBDonor", "MetalAcceptor", "MetalDonor", "PiCation", @@ -559,3 +563,465 @@ def detect( (ra.GetIdx(),), distance=dist, ) + + +class ImplicitHBAcceptor(Distance, VdWContact): + """Implicit Hbond interaction between a ligand (acceptor) and a residue (donor). + + .. versionadded:: 2.1.0 + + Parameters + ---------- + acceptor : str + SMARTS for ``[Acceptor]``. + donor : str + SMARTS for ``[Donor]-[Implicit Hydrogen]``. + distance : float + Distance threshold between the acceptor and donor atoms. + include_water : bool + Whether to include water residues in the detection of interactions. + tolerance_dev_daa : float + Tolerance for the deviation from the ideal donor atom's angle (degrees). + If the deviation is larger than this value, the interaction will not be + considered valid (geometry checks). + tolerance_dev_dpa : float + Tolerance for the deviation from the ideal donor plane angle (degrees). + If the deviation is larger than this value, the interaction will not be + considered valid (geometry checks). + vina_potential_max : float + Distance (calculated as the donor-acceptor distance minus the sum of + van der Waals radii) beyond which the piecewise linear potential term reaches + its maximum value (1.0). + vina_potential_min : float + Distance (calculated as the donor-acceptor distance minus the sum of + van der Waals radii) beyond which the piecewise linear potential term reaches + its minimum value (0.0). + ignore_geometry_checks : bool + If True, the geometry checks for the interaction will be skipped. This is useful + for cases where the geometry is not relevant or when the user wants to skip the + geometry checks for performance reasons. Defaults to False. + + """ + + def __init__( + self, + acceptor: str = ( + "[$([N&!$([NX3]-*=[O,N,P,S])&!$([NX3]-[a])&!$([Nv4+1])&!$(N=C(-[C,N])-N)])" + ",$([n+0&!X3&!$([n&r5]:[n+&r5])])" + ",$([O&!$([OX2](C)C=O)&!$(O(~a)~a)&!$(O=N-*)&!$([O-]-N=O)])" + ",$([o+0])" + ",$([F&$(F-[#6])&!$(F-[#6][F,Cl,Br,I])])]" + ), + donor: str = ( + # implicit or explicit hydrogen bond donors + "[$([O,S,#7;+0&h,+0&H,+0&H2,+0H3])" + ",$([N;v4&+1&h,v4&+1&H,v4&+1&H2,v4&+1&H3,v4&+1&H4])" + ",$([n+]c[nh]),$([n+]c[nH])]" + ), + distance: float = 3.5, + include_water: bool = False, + tolerance_dev_daa: float = 25, + tolerance_dev_dpa: float = 30, + vina_potential_max: float = -0.425, + vina_potential_min: float = 0.565, + ignore_geometry_checks: bool = False, + ) -> None: + super().__init__(lig_pattern=acceptor, prot_pattern=donor, distance=distance) + VdWContact.__init__(self, preset="csd") + self.include_water = include_water + self.acceptor = acceptor + self.donor = donor + self.tolerance_dev_aaa = 90 # tolerance deviation for acceptor atom angle + self.tolerance_dev_daa = tolerance_dev_daa + self.tolerance_dev_apa = 90 # tolerance deviation for acceptor plane angle + self.tolerance_dev_dpa = tolerance_dev_dpa + + # Specify where the piecewise linear terms become one (good interaction) + self.vina_p_max = vina_potential_max + # Specify where the piecewise linear terms become zero (bad interaction) + self.vina_p_min = vina_potential_min + self.ignore_geometry_checks = ignore_geometry_checks + + def detect( + self, lig_res: "Residue", prot_res: "Residue" + ) -> Iterator["InteractionMetadata"]: + """Detect implicit hydrogen bond acceptor interactions. + + Parameters + ---------- + lig_res : Residue + Ligand residue. + prot_res : Residue + Protein residue. + + Yields + ------ + InteractionMetadata + Metadata for the detected interaction. + + """ + # Check if the interaction including water residues + water_in_prot_res = self.check_water_residue(prot_res) + water_in_lig_res = self.check_water_residue(lig_res) + + for interaction_data in super().detect(lig_res, prot_res): + if ( + # If the interaction involves water residues + (water_in_prot_res or water_in_lig_res) + # Check if the user wants to include water residues + and self.include_water + and ( + ( + # If both residues are water, skip the geometry checks + water_in_prot_res and water_in_lig_res + ) + or ( + # If water is only in protein residue, + # either ignore geometry checks or check geometry on ligand + water_in_prot_res + and ( + self.ignore_geometry_checks + or self.check_geometry( + interaction_data, + lig_res=lig_res, + prot_res=prot_res, + on="ligand", + ) + ) + ) + or ( + # If water is only in ligand residue, + # either ignore geometry checks or check geometry on protein + water_in_lig_res + and ( + self.ignore_geometry_checks + or self.check_geometry( + interaction_data, + lig_res=lig_res, + prot_res=prot_res, + on="protein", + ) + ) + ) + ) + ) or ( + # If the interaction not involves water residues: + (not water_in_prot_res and not water_in_lig_res) + and ( + # either skip geometry checks (first condition) + # or pass the geometry checks (second condition) + self.ignore_geometry_checks + or self.check_geometry( + interaction_data, + lig_res=lig_res, + prot_res=prot_res, + on="both", + ) + ) + ): + yield self.add_vina_hbond_potential( + interaction_data, lig_res=lig_res, prot_res=prot_res + ) + + def check_geometry( + self, + interaction_data: "InteractionMetadata", + lig_res: "Residue", + prot_res: "Residue", + on: Literal["ligand", "protein", "both"] = "both", + ) -> bool: + """Check the geometry of the interaction. + + Parameters + ---------- + interaction_data : InteractionMetadata + Metadata for the detected interaction. + lig_res : Residue + Ligand residue. + prot_res : Residue + Protein residue. + on : Literal["ligand", "protein", "both"] + Specifies which residue to check the geometry on. Defaults to "both". + + Returns + ------- + bool + True if the geometry is valid, False otherwise. + + """ + + # Get the atoms involved in the interaction + lig_atom_idx = interaction_data["indices"]["ligand"][0] + lig_atom = lig_res.GetAtomWithIdx(lig_atom_idx) + prot_atom_idx = interaction_data["indices"]["protein"][0] + prot_atom = prot_res.GetAtomWithIdx(prot_atom_idx) + + # Initialize the interaction data + ideal_acceptor_atom_angle = None + acceptor_atom_angles = None + deviation_aaa = None + acceptor_plane_angle = None + ideal_donor_atom_angle = None + donor_atom_angles = None + deviation_daa = None + donor_plane_angle = None + + # Check acceptor (ligand-centered) + if on in {"both", "ligand"}: + # Check acceptor atom's angle + ideal_acceptor_atom_angle = IDEAL_ATOM_ANGLES[lig_atom.GetHybridization()] + acceptor_atom_angles = self._get_atom_angles( + res=lig_res, + res_atom_idx=lig_atom_idx, + remote_res=prot_res, + remote_res_atom_idx=prot_atom_idx, + ) + deviation_aaa = min( + abs(each_atom_angle - ideal_acceptor_atom_angle) + for each_atom_angle in acceptor_atom_angles + ) + if deviation_aaa > self.tolerance_dev_aaa: + return False + + # Save geometry features in interaction data + interaction_data["ideal_acceptor_angle"] = ideal_acceptor_atom_angle + interaction_data["acceptor_atom_angles"] = acceptor_atom_angles + interaction_data["acceptor_atom_angle_deviation"] = deviation_aaa + + # Check acceptor plane angle (if applicable, sp2) + if lig_atom.GetHybridization() == HybridizationType.SP2: + acceptor_plane_angle = self._get_plane_angle( + res=lig_res, + res_atom_idx=lig_atom_idx, + remote_res=prot_res, + remote_res_atom_idx=prot_atom_idx, + ) + # Ideal acceptor's plane angle is 0 degrees + if acceptor_plane_angle > self.tolerance_dev_apa: + return False + + # Save geometry features in interaction data + interaction_data["acceptor_plane_angle"] = acceptor_plane_angle + + # Check donor atom (protein-centered) + if on in {"both", "protein"}: + # Check donor atom's angle + ideal_donor_atom_angle = IDEAL_ATOM_ANGLES[prot_atom.GetHybridization()] + donor_atom_angles = self._get_atom_angles( + res=prot_res, + res_atom_idx=prot_atom_idx, + remote_res=lig_res, + remote_res_atom_idx=lig_atom_idx, + ) + deviation_daa = min( + abs(each_atom_angle - ideal_donor_atom_angle) + for each_atom_angle in donor_atom_angles + ) + if deviation_daa > self.tolerance_dev_daa: + return False + + # Save geometry features in interaction data + interaction_data["ideal_donor_angle"] = ideal_donor_atom_angle + interaction_data["donor_atom_angles"] = donor_atom_angles + interaction_data["donor_atom_angle_deviation"] = deviation_daa + + # Check donor plane angle (if applicable, sp2) + if prot_atom.GetHybridization() == HybridizationType.SP2: + donor_plane_angle = self._get_plane_angle( + res=prot_res, + res_atom_idx=prot_atom_idx, + remote_res=lig_res, + remote_res_atom_idx=lig_atom_idx, + ) + # Ideal donor's plane angle is 0 degrees + if donor_plane_angle > self.tolerance_dev_dpa: + return False + + interaction_data["donor_plane_angle"] = donor_plane_angle + + # Return the result of the geometry checks + return True + + def add_vina_hbond_potential( + self, + interaction_data: dict, + lig_res: "Residue", + prot_res: "Residue", + ) -> dict: + """Add hydrogen bond potential (derived from `Autodock Vina`_) to the + interaction metadata. + + .. _Autodock Vina: https://github.com/ccsb-scripps/AutoDock-Vina/blob/develop/src/lib/potentials.h#L217 + + + Parameters + ---------- + interaction_data : dict + Metadata for the detected interaction. + lig_res : Residue + Ligand residue. + prot_res : Residue + Protein residue. + + Returns + ------- + Dict + Updated metadata with hydrogen bond probability. + + """ + # Hbond probability is based on the Autodock Vina Hbond interaction term + lig_atom = lig_res.GetAtomWithIdx(interaction_data["indices"]["ligand"][0]) + prot_atom = prot_res.GetAtomWithIdx(interaction_data["indices"]["protein"][0]) + vdw_sum = self._get_radii_sum(lig_atom.GetSymbol(), prot_atom.GetSymbol()) + d_diff = interaction_data["distance"] - vdw_sum + + if d_diff <= self.vina_p_max: + interaction_data["vina_hbond_potential"] = 1.0 + elif d_diff >= self.vina_p_min: + interaction_data["vina_hbond_potential"] = 0.0 + else: + # Piecewise linear function for the hydrogen bond potential + interaction_data["vina_hbond_potential"] = (d_diff - self.vina_p_min) / ( + self.vina_p_max - self.vina_p_min + ) + return interaction_data + + def check_water_residue(self, res: "Residue") -> bool: + """Check if the residue is a water molecule. + + Parameters + ---------- + res : Residue + The residue to check. + + Returns + ------- + bool + True if the residue is a water molecule, False otherwise. + """ + resname: str = RESNAME_ALIASES.get(res.resid.name, res.resid.name) + return resname == "HOH" + + def _get_atom_angles( + self, + res: "Residue", + res_atom_idx: int, + remote_res: "Residue", + remote_res_atom_idx: int, + ) -> list[float]: + """Get the angle of the atom in the residue (relative to the far atom). + The angle is defined as follows: + [nearby heavy atom]-[res_atom] ... [remote_res_atom] + + Parameters + ---------- + res : Residue + The residue containing the atom. + res_atom_idx : int + The index of the atom in the residue. + remote_res : Residue + The remote residue containing the far atom. + remote_res_atom_idx : int + The index of the far atom in the remote residue. + + Returns + ------- + float + The angle in degrees.""" + + res_atom = res.GetAtomWithIdx(res_atom_idx) + nearby_heavy_atoms = [ + atom for atom in res_atom.GetNeighbors() if atom.GetAtomicNum() != 1 + ] + if not nearby_heavy_atoms: + raise ValueError( + f"No nearby heavy atoms found in residue {res.resid} " + f"for atom {res_atom.GetSymbol()!r} at index {res_atom_idx}." + ) + + angles = [] + for nearby_heavy_atom in nearby_heavy_atoms: + # Get the coordinates of the atoms + nearby_coords = Geometry.Point3D(*res.xyz[nearby_heavy_atom.GetIdx()]) + res_atom_coords = Geometry.Point3D(*res.xyz[res_atom_idx]) + far_atom_coords = Geometry.Point3D(*remote_res.xyz[remote_res_atom_idx]) + + # Calculate the angle + res2nearby = res_atom_coords.DirectionVector(nearby_coords) + res2far = res_atom_coords.DirectionVector(far_atom_coords) + angle = res2nearby.AngleTo(res2far) + angles.append(degrees(angle)) + + return angles + + def _get_plane_angle( + self, + res: "Residue", + res_atom_idx: int, + remote_res: "Residue", + remote_res_atom_idx: int, + ) -> float: + """Get the plane angle of the sp2 atom in the residue + (relative to the far atom). + + Parameters + ---------- + res : Residue + The residue containing the atom. + res_atom_idx : int + The index of the atom in the residue. + remote_res : Residue + The remote residue containing the far atom. + remote_res_atom_idx : int + The index of the far atom in the remote residue. + + Returns + ------- + float + The angle in degrees. + """ + res_atom = res.GetAtomWithIdx(res_atom_idx) + nearby_heavy_atoms = [ + atom for atom in res_atom.GetNeighbors() if atom.GetAtomicNum() != 1 + ] + # If there are less than 2 nearby heavy atoms, we cannot calculate the plane. + # We will need to extend the search of nearby atoms. + if len(nearby_heavy_atoms) < 2: + nearby_nearby_atoms = [] + for each_atom in nearby_heavy_atoms: + nearby_nearby_atoms.extend( + [ + nearby_nearby_atom + for nearby_nearby_atom in each_atom.GetNeighbors() + if nearby_nearby_atom.GetAtomicNum() != 1 + and nearby_nearby_atom.GetIdx() != res_atom_idx + ] + ) + nearby_heavy_atoms.extend(nearby_nearby_atoms) + + # Get the coordinates of the atoms + nearby_atom_1_idx = nearby_heavy_atoms[0].GetIdx() + nearby_atom_2_idx = nearby_heavy_atoms[1].GetIdx() + res_atom_coords = Geometry.Point3D(*res.xyz[res_atom_idx]) + nearby_atom_1_coords = Geometry.Point3D(*res.xyz[nearby_atom_1_idx]) + nearby_atom_2_coords = Geometry.Point3D(*res.xyz[nearby_atom_2_idx]) + remote_atom_coords = Geometry.Point3D(*remote_res.xyz[remote_res_atom_idx]) + + # Calculate the normal vector of the plane + atom2nearby_1 = res_atom_coords.DirectionVector(nearby_atom_1_coords) + atom2nearby_2 = res_atom_coords.DirectionVector(nearby_atom_2_coords) + normal_vector = atom2nearby_1.CrossProduct(atom2nearby_2) + + # Calculate the angle between the normal vector and + # the vector to the remote atom + atom2remote_atom = res_atom_coords.DirectionVector(remote_atom_coords) + angle = normal_vector.AngleTo(atom2remote_atom) + + # Convert it to plane angle in degrees + return abs(degrees(angle - pi / 2)) + + +ImplicitHBDonor = ImplicitHBAcceptor.invert_role( + "ImplicitHBDonor", + "Implicit Hbond interaction between a ligand (donor) and a residue (acceptor)", +) diff --git a/prolif/io/cif.py b/prolif/io/cif.py index 456152bf..92666d47 100644 --- a/prolif/io/cif.py +++ b/prolif/io/cif.py @@ -1,4 +1,6 @@ """ +I/O-related helper functions --- :mod:`prolif.io.cif` +===================================================== This module provides a lightweight parser for Crystallographic Information File (CIF) format. @@ -15,6 +17,8 @@ def _block_decompose(data_block: list) -> tuple: """ Decomposes a CIF data block into decriptive information and tables. + + .. versionadded:: 2.1.0 """ descriptions: list[str] = [] data_tables: list[list] = [] @@ -46,6 +50,8 @@ def cif_parser_lite(cif_string: str) -> dict: """ Parses a CIF string and returns a dictionary of data blocks. + .. versionadded:: 2.1.0 + Parameters ---------- cif_string : str @@ -105,6 +111,8 @@ def cif_template_reader(cif_filepath: Path | str) -> dict: """ Reads a CIF file and returns a dictionary of data blocks. + .. versionadded:: 2.1.0 + Parameters ---------- cif_filepath : str @@ -114,6 +122,7 @@ def cif_template_reader(cif_filepath: Path | str) -> dict: ------- dict A dictionary containing the parsed data blocks. + """ cif_string = Path(cif_filepath).read_text() diff --git a/prolif/constants.py b/prolif/io/constants.py similarity index 98% rename from prolif/constants.py rename to prolif/io/constants.py index c9d6682e..d560e130 100644 --- a/prolif/constants.py +++ b/prolif/io/constants.py @@ -194,6 +194,8 @@ "VAL": "VAL", # Common name "NVAL": "VAL", # AMBER "CVAL": "VAL", # AMBER + # HOH + **{str(k): str(v) for k, v in RESNAME_ALIASES.items() if v == "HOH"}, } # FORMAL_CHARGE_ALIASES: dict mapping residue names to a dict of atom names diff --git a/prolif/io/protein_helper.py b/prolif/io/protein_helper.py index a5265ad4..e50e93b5 100644 --- a/prolif/io/protein_helper.py +++ b/prolif/io/protein_helper.py @@ -1,10 +1,19 @@ +""" +Protein helper functions --- :mod:`prolif.io.protein_helper` +============================================================ +This module provides helper functions for working with +protein structures (but not limited to protein structures). + +Yu-Yuan (Stuart) Yang, 2025 +""" + import logging import warnings from pathlib import Path from rdkit import Chem -from prolif.constants import ( +from prolif.io.constants import ( AMBER_POOL, ATOMNAME_ALIASES, CHARMM_POOL, @@ -24,8 +33,10 @@ class ProteinHelper: - """ProteinHelper is a class to standardize the residue names and fix the bond order - when reading the non-standard residues with RDKit for a molecule. + """:class:`ProteinHelper` is a class to standardize the residue names and fix the + bond orders when reading the non-standard residues with RDKit for a molecule. + + .. versionadded:: 2.1.0 Parameters ---------- @@ -41,8 +52,8 @@ class ProteinHelper: templates : list[dict] The templates used for standardizing the protein molecule. - Notes - ----- + Note + ---- This class is designed to work with ProLIF Molecule instances or PDB files. It reads the input topology, standardizes the residue names, and fixes the bond orders based on the provided templates or standard amino acid template. @@ -51,7 +62,6 @@ class ProteinHelper: ------- >>> import prolif as plf >>> from prolif.io import ProteinHelper - >>> protein_helper = ProteinHelper(templates=[{"ALA": {"SMILES": "CC(C(=O)O)N"}}]) >>> mol = protein_helper.standardize_protein(input_topology="path/to/protein.pdb") >>> plf.display_residues(mol) @@ -113,9 +123,16 @@ def standardize_protein(self, input_topology: Molecule | str | Path) -> Molecule >>> protein_helper = ProteinHelper( templates=[{"ALA": {"SMILES": "CC(C(=O)O)N"}}] ) - >>> protein_helper.standardize_protein( + >>> mol = protein_helper.standardize_protein( "path/to/protein.pdb" ) + + .. important:: + If your input for `standardize_protein` is a :class:`prolif.Molecule`, it + will modify your original molecule in place. Your residue names will be + updated to the standardized names and residue's bond orders will be fixed + to the corresponding protonated states. + """ # read as prolif molecule @@ -147,7 +164,13 @@ def standardize_protein(self, input_topology: Molecule | str | Path) -> Molecule # set the standard residue name for atom in residue.GetAtoms(): + # set new residue name for each atom (at residue level) atom.GetPDBResidueInfo().SetResidueName(standardized_resname) + # set the new residue name for each atom at the molecule level + protein_mol.GetAtomWithIdx( + atom.GetUnsignedProp("mapindex") + ).GetPDBResidueInfo().SetResidueName(standardized_resname) + # update the residue name in the Residue object residue.resid.name = standardized_resname # before fixing the bond orders: strict check with non-standard residues @@ -217,8 +240,8 @@ def convert_to_standard_resname( str The standard residue name. - Notes - ----- + Note + ---- This conversion is designed to distinguish residues with different possible H-bond donors at side chains, instead of the actual protonated states of residues. @@ -354,7 +377,7 @@ def n_template_residue_heavy_atoms( def fix_molecule_bond_orders( residue: Residue, templates: list[dict] | None = None ) -> Residue: - """Fix the bond orders of a molecule. + r"""Fix the bond orders of a molecule. Parameters ---------- @@ -371,15 +394,17 @@ def fix_molecule_bond_orders( Note ---- - If the user provides a SMILES template, it will be converted to an RDKit + 1\. If the user provides a SMILES template, it will be converted to an RDKit molecule, and the bond orders will be assigned from the template. - SMILES templates are prioritized over CIF templates. + 2\. SMILES templates are prioritized over CIF templates. - For CIF templates, any bonds and chiral designation on the input molecule will - be removed at the start of the process. This function is adapted from the - pdbinf/_pdbinf.py module's assign_pdb_bonds function, which is used to assign - bonds and aromaticity based on the standard amino acid templates. + 3\. For CIF templates, any bonds and chiral designation on the input molecule + will be removed at the start of the process. This function is adapted from the + `pdbinf/_pdbinf.py` module's `assign_pdb_bonds` function, which is used to + assign bonds and aromaticity based on the standard amino acid templates. + + Source: https://github.com/OpenFreeEnergy/pdbinf/blob/c0ddf00bd068d7860b2e99b9f03847c890e3efb5/src/pdbinf/_pdbinf.py#L482 """ if templates is None: templates = [STANDARD_AA] @@ -453,9 +478,9 @@ def strip_bonds(m: Chem.Mol) -> Chem.Mol: rdkit.Chem.Mol The modified molecule with all bonds and chiral tags removed. - Notes - ----- - This function is adapted from the pdbinf/_pdbinf.py module's strip_bonds + Note + ---- + This function is adapted from the `pdbinf/_pdbinf.py` module's `strip_bonds` function. Source: https://github.com/OpenFreeEnergy/pdbinf/blob/c0ddf00bd068d7860b2e99b9f03847c890e3efb5/src/pdbinf/_pdbinf.py#L71 @@ -487,9 +512,9 @@ def assign_intra_props(mol: Chem.Mol, reference_block: dict) -> Chem.Mol: rdkit.Chem.Mol The modified molecule with assigned bonds and aromaticity. - Notes - ----- - This function is adapted from the pdbinf/_pdbinf.py module's assign_intra_props + Note + ---- + This function is adapted from the `pdbinf/_pdbinf.py` module's `assign_intra_props` function, which is used to assign bonds and aromaticity based on the standard amino acid templates. @@ -591,8 +616,8 @@ def _assign_intra_props_lone_H(em: Chem.RWMol) -> Chem.RWMol: Note ---- - This function is adapted from the pdbinf/_pdbinf.py module's - assign_intra_props function. + This function is adapted from the `pdbinf/_pdbinf.py` module's + `assign_intra_props` function. Source: https://github.com/OpenFreeEnergy/pdbinf/blob/c0ddf00bd068d7860b2e99b9f03847c890e3efb5/src/pdbinf/_pdbinf.py#L167 """ diff --git a/pyproject.toml b/pyproject.toml index c84f3913..1f980a2c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -100,6 +100,9 @@ include = ["prolif*"] "prolif" = ["py.typed"] "prolif.data" = ["*"] "prolif.data.vina" = ["*"] +"prolif.data.protein_helper" = ["*"] +"prolif.data.protein_helper.templates" = ["*"] +"prolif.data.implicitHbond" = ["*"] "prolif.plotting.network" = ["*"] [tool.setuptools.dynamic] diff --git a/tests/conftest.py b/tests/conftest.py index 20b0e18e..147525e7 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -29,6 +29,14 @@ def pytest_sessionstart(session: pytest.Session) -> None: # noqa: ARG001 pytest.exit( f"Example Vina data files are not accessible: {vina_path!s} does not exist", ) + + implicit_hbond_path = datapath / "implicitHbond" + if not implicit_hbond_path.exists(): + pytest.exit( + "Example implicit Hbond data files are not accessible: " + f"{implicit_hbond_path!s} does not exist", + ) + # ugly patch to add Mixin class as attribute to pytest so that we don't have to # worry about relative imports in the test codebase pytest.BaseTestMixinRDKitMol = BaseTestMixinRDKitMol # type: ignore[attr-defined] @@ -219,3 +227,31 @@ def test_centroid(self, mol: "BaseRDKitMol") -> None: def test_xyz(self, mol: "BaseRDKitMol") -> None: expected = mol.GetConformer().GetPositions() assert_array_almost_equal(mol.xyz, expected) + + +@pytest.fixture(scope="session") +def ihb_ligand() -> Molecule: + path = str(datapath / "implicitHbond" / "1.D.sdf") + return sdf_supplier(path)[0] + + +@pytest.fixture(scope="session") +def ihb_protein() -> Molecule: + path = str(datapath / "implicitHbond" / "receptor.pdb") + return Molecule.from_rdkit(Chem.MolFromPDBFile(path)) + + +@pytest.fixture(scope="session") +def ihb_acceptor_tyr167b(ihb_protein: Molecule) -> Molecule: + return Molecule(ihb_protein["TYR167.B"]) # residue as an acceptor + + +@pytest.fixture(scope="session") +def ihb_asp95a(ihb_protein: Molecule) -> Molecule: + return Molecule(ihb_protein["ASP95.A"]) # residue as an acceptor and a donor + + +@pytest.fixture(scope="session") +def ihb_donor_h2o(ihb_protein: Molecule) -> Molecule: + # return Molecule(ihb_protein["HOH1._"]) # water as a donor + return Molecule(ihb_protein[332]) diff --git a/tests/test_constants.py b/tests/test_constants.py index 20ff5390..b9c6eacd 100644 --- a/tests/test_constants.py +++ b/tests/test_constants.py @@ -1,6 +1,6 @@ import pandas as pd -from prolif.constants import ( +from prolif.io.constants import ( AMBER_POOL, ATOMNAME_ALIASES, CHARMM_POOL, @@ -42,7 +42,7 @@ def test_atomname_aliases() -> None: def test_standard_resname_map() -> None: """Test that STANDARD_RESNAME_MAP contains the expected mappings.""" - assert len(STANDARD_RESNAME_MAP) == 100 + assert len(STANDARD_RESNAME_MAP) == 106 assert STANDARD_RESNAME_MAP["ASN1"] == "ASN" assert STANDARD_RESNAME_MAP["CYS"] == "CYS" assert STANDARD_RESNAME_MAP["CTRP"] == "TRP" diff --git a/tests/test_interactions.py b/tests/test_interactions.py index fa8c5112..366b7c9d 100644 --- a/tests/test_interactions.py +++ b/tests/test_interactions.py @@ -1,4 +1,5 @@ from abc import abstractmethod +from contextlib import nullcontext from typing import TYPE_CHECKING, Literal, cast import MDAnalysis as mda @@ -9,9 +10,9 @@ import prolif from prolif.fingerprint import Fingerprint -from prolif.interactions import VdWContact +from prolif.interactions import ImplicitHBAcceptor, VdWContact from prolif.interactions.base import _INTERACTIONS, Interaction -from prolif.interactions.constants import VDW_PRESETS +from prolif.interactions.constants import IDEAL_ATOM_ANGLES, VDW_PRESETS from prolif.interactions.utils import get_mapindex # Disable RDKit warnings @@ -20,6 +21,7 @@ if TYPE_CHECKING: from collections.abc import Iterator + from contextlib import AbstractContextManager from MDAnalysis.core.groups import AtomGroup from MDAnalysis.core.universe import Universe @@ -68,6 +70,16 @@ def interaction_qmol( ) +@pytest.fixture(scope="module", params=[False, True]) +def ihb_include_water(request: pytest.FixtureRequest): # type: ignore + return request.param + + +@pytest.fixture(scope="module", params=[False, True]) +def ihb_ignore_geometry_checks(request: pytest.FixtureRequest): # type: ignore + return request.param + + class TestInteractions: @pytest.fixture(scope="class") def fingerprint(self) -> Fingerprint: @@ -132,6 +144,11 @@ def fingerprint(self) -> Fingerprint: ("metalacceptor", "metal", "ligand", False), ("vdwcontact", "benzene", "etf", True), ("vdwcontact", "hb_acceptor", "metal_false", False), + ("implicithbacceptor", "ihb_asp95a", "ihb_ligand", True), + ("implicithbacceptor", "ihb_acceptor_tyr167b", "ihb_ligand", True), + ("implicithbacceptor", "ihb_ligand", "ihb_acceptor_tyr167b", False), + ("implicithbdonor", "ihb_ligand", "ihb_asp95a", True), + ("implicithbdonor", "ihb_ligand", "ihb_acceptor_tyr167b", True), ], indirect=["any_mol", "any_other_mol"], ) @@ -323,6 +340,17 @@ def test_vdwcontact_radii_missing(self) -> None: ("MetalDonor.prot_pattern", "Nc1ccccc1", 0), ("MetalDonor.prot_pattern", "o1cccc1", 0), ("MetalDonor.prot_pattern", "COC=O", 2), + ( + "ImplicitHBAcceptor.lig_pattern", + "Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1", + 6, + ), + ( + "ImplicitHBAcceptor.prot_pattern", + "Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1", + 3, + ), + ("ImplicitHBAcceptor.prot_pattern", "NC(C=O)Cc1c[nH]c[nH+]1", 3), ], indirect=["interaction_qmol"], ) @@ -339,6 +367,39 @@ def test_smarts_matches( n_matches = len(mol.GetSubstructMatches(interaction_qmol)) assert n_matches == expected + @pytest.mark.parametrize( + ("interaction_qmol", "smiles", "expected"), + [ + ( + "ImplicitHBAcceptor.lig_pattern", + "Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1", + 6, + ), + ( + "ImplicitHBAcceptor.prot_pattern", + "Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1", + 3, + ), + ("ImplicitHBAcceptor.prot_pattern", "NC(C=O)Cc1c[nH]c[nH+]1", 3), + ], + indirect=["interaction_qmol"], + ) + def test_implicit_smarts_matches( + self, + interaction_qmol: Chem.Mol | list[Chem.Mol], + smiles: str, + expected: int, + ) -> None: + # Test that implicit hydrogens are added to the query molecule + mol = Chem.MolFromSmiles(smiles) + if isinstance(interaction_qmol, list): + n_matches = sum( + len(mol.GetSubstructMatches(qmol)) for qmol in interaction_qmol + ) + else: + n_matches = len(mol.GetSubstructMatches(interaction_qmol)) + assert n_matches == expected + @pytest.mark.parametrize( ("xyz", "rotation", "pi_type", "expected"), [ @@ -404,6 +465,190 @@ def test_edgetoface_phe331( assert not fingerprint.facetoface.any(lig, phe331) # type: ignore[attr-defined] assert fingerprint.pistacking.any(lig, phe331) # type: ignore[attr-defined] + @pytest.mark.parametrize( + ("any_mol", "any_other_mol"), + [ + ("ihb_acceptor_tyr167b", "ihb_ligand"), + ("ihb_asp95a", "ihb_ligand"), + ("ihb_ligand", "ihb_donor_h2o"), + ("ihb_donor_h2o", "ihb_donor_h2o"), # self-interaction (hacky test) + ], + indirect=["any_mol", "any_other_mol"], + ) + def test_implicithbacceptor_metadata_check( + self, + any_mol: "Molecule", + any_other_mol: "Molecule", + ihb_ignore_geometry_checks: bool, + ihb_include_water: bool, + ) -> None: + interaction = ImplicitHBAcceptor( + ignore_geometry_checks=ihb_ignore_geometry_checks, + include_water=ihb_include_water, + ) + metadata = next(interaction.detect(any_mol[0], any_other_mol[0]), {}) + + # if water is involved in the interaction, no geometry checks are performed + if interaction.check_water_residue( + any_mol[0] + ) or interaction.check_water_residue(any_other_mol[0]): + # if the user wants to include water + if ihb_include_water: + if ( + not interaction.check_water_residue(any_mol[0]) + and not ihb_ignore_geometry_checks + ): + # if the acceptor is not a water residue + # and geometry checks are not ignored + # acceptor atom angle deviation should be present + assert "acceptor_atom_angle_deviation" in metadata + + if ( + not interaction.check_water_residue(any_other_mol[0]) + and ihb_ignore_geometry_checks + ): + # if the donor is not a water residue + # and geometry checks are not ignored + # donor atom angle deviation should be present + assert "donor_atom_angle_deviation" in metadata + + assert "vina_hbond_potential" in metadata + + # if the user doesn't want to include water + else: + # (no interaction is detected) + assert metadata == {} + + # For cases where water is not included + else: + assert "vina_hbond_potential" in metadata + + if not ihb_ignore_geometry_checks: + # Geometry checks are only performed if water is not included + assert "donor_atom_angles" in metadata + assert "acceptor_atom_angles" in metadata + assert "ideal_donor_angle" in metadata + assert "ideal_acceptor_angle" in metadata + assert "donor_atom_angle_deviation" in metadata + assert "acceptor_atom_angle_deviation" in metadata + + if ( + any_mol[0] + .GetAtomWithIdx(metadata["indices"]["ligand"][0]) + .GetHybridization() + == Chem.HybridizationType.SP2 + ): + assert "acceptor_plane_angle" in metadata + + if ( + any_other_mol[0] + .GetAtomWithIdx(metadata["indices"]["protein"][0]) + .GetHybridization() + == Chem.HybridizationType.SP2 + ): + assert "donor_plane_angle" in metadata + + @pytest.mark.parametrize( + ( + "tolerance_daa", + "tolerance_dpa", + "expected", + ), + [ + (0, 45, False), + (10, 45, False), + (20, 45, False), + (30, 45, True), + (30, 30, True), + (30, 20, True), + (30, 10, True), + (30, 0, False), + ], + ) + def test_implicithbacceptor_check_geometry_with_diff_tolerance( + self, + ihb_acceptor_tyr167b: "Molecule", + ihb_ligand: "Molecule", + tolerance_daa: float, + tolerance_dpa: float, + expected: bool, + ) -> None: + interaction = ImplicitHBAcceptor( + tolerance_dev_daa=tolerance_daa, + tolerance_dev_dpa=tolerance_dpa, + ) + assert ( + next(interaction(ihb_acceptor_tyr167b[0], ihb_ligand[0]), False) == expected + ) + + def test_implicithbacceptor_get_atom_angles( + self, + ihb_ligand: "Molecule", + ihb_donor_h2o: "Molecule", + ) -> None: + interaction = ImplicitHBAcceptor() + with pytest.raises( + ValueError, + match=( + r"No nearby heavy atoms found in residue HOH1._ " + r"for atom 'O' at index 0." + ), + ): + interaction._get_atom_angles(ihb_donor_h2o[0], 0, ihb_ligand[0], 13) + + @pytest.mark.parametrize( + ("good_value", "bad_value", "expected"), + [ + (0, 1, (1, 1)), + (-0.7, 0, (0.59, 0.6)), + (-0.7, -0.5, (0, 0)), + ], + ) + def test_implicithbacceptor_add_vina_hbond_potential( + self, + ihb_ligand: "Molecule", + ihb_acceptor_tyr167b: "Molecule", + good_value: float, + bad_value: float, + expected: tuple[float, float], + ) -> None: + interaction = ImplicitHBAcceptor( + vina_potential_min=bad_value, + vina_potential_max=good_value, + ) + metadata = next(interaction.detect(ihb_acceptor_tyr167b[0], ihb_ligand[0])) + metadata = interaction.add_vina_hbond_potential( + metadata, + lig_res=ihb_acceptor_tyr167b[0], + prot_res=ihb_ligand[0], + ) + assert expected[0] <= metadata["vina_hbond_potential"] <= expected[1] + + @pytest.mark.parametrize( + ("smiles", "expected_context"), + [ + ("CC", nullcontext(109.5)), + ("C=C", nullcontext(120)), + ("C#C", nullcontext(180.0)), + ( + "P(Cl)(Cl)(Cl)(Cl)Cl", + pytest.raises( + KeyError, match=r"rdkit.Chem.rdchem.HybridizationType.SP3D" + ), + ), + ], + ) + def test_ideal_atom_angle( + self, + smiles: str, + expected_context: "AbstractContextManager", + ) -> None: + mol = Chem.MolFromSmiles(smiles) + + with expected_context as e: + ideal_angle = IDEAL_ATOM_ANGLES[mol.GetAtomWithIdx(0).GetHybridization()] + assert ideal_angle == e + class TestBridgedInteractions: @pytest.mark.parametrize( diff --git a/tests/test_io.py b/tests/test_io.py index 530b0fd6..0f14206a 100644 --- a/tests/test_io.py +++ b/tests/test_io.py @@ -131,14 +131,14 @@ def custom_template(self) -> dict: @pytest.fixture(scope="class") def hsd_residue(self) -> Residue: """Return a HID residue for testing.""" - protein_path = datapath / "implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_hsd.pdb" + protein_path = datapath / "implicitHbond/receptor_hsd.pdb" input_mol = Chem.MolFromPDBFile(str(protein_path)) return Molecule.from_rdkit(input_mol).residues[106] @pytest.fixture(scope="class") def mol_missing_atom(self) -> Molecule: """Return a molecule missing side chain atoms for testing.""" - protein_path = datapath / "implicitHbond/1s2g__1__1.A_2.C__1.D/receptor_hsd.pdb" + protein_path = datapath / "implicitHbond/receptor_hsd.pdb" input_mol = Chem.MolFromPDBFile(str(protein_path)) return Molecule(Molecule.from_rdkit(input_mol).residues[0]) From ff71fe86f1fb2e68ef00e46cb04907b94e19a5c2 Mon Sep 17 00:00:00 2001 From: "Yu-Yuan (Stuart) Yang from connectin - AFLab" Date: Wed, 27 Aug 2025 11:00:28 +0100 Subject: [PATCH 3/4] patch to cover all lines by tests --- prolif/interactions/interactions.py | 4 ++-- tests/test_interactions.py | 30 +++++++++++++++++++++-------- 2 files changed, 24 insertions(+), 10 deletions(-) diff --git a/prolif/interactions/interactions.py b/prolif/interactions/interactions.py index 9c1eb6d6..bb35d37a 100644 --- a/prolif/interactions/interactions.py +++ b/prolif/interactions/interactions.py @@ -631,9 +631,9 @@ def __init__( self.include_water = include_water self.acceptor = acceptor self.donor = donor - self.tolerance_dev_aaa = 90 # tolerance deviation for acceptor atom angle + self.tolerance_dev_aaa = 90.0 # tolerance deviation for acceptor atom angle self.tolerance_dev_daa = tolerance_dev_daa - self.tolerance_dev_apa = 90 # tolerance deviation for acceptor plane angle + self.tolerance_dev_apa = 90.0 # tolerance deviation for acceptor plane angle self.tolerance_dev_dpa = tolerance_dev_dpa # Specify where the piecewise linear terms become one (good interaction) diff --git a/tests/test_interactions.py b/tests/test_interactions.py index 366b7c9d..64b3c616 100644 --- a/tests/test_interactions.py +++ b/tests/test_interactions.py @@ -551,18 +551,28 @@ def test_implicithbacceptor_metadata_check( @pytest.mark.parametrize( ( "tolerance_daa", + "tolerance_aaa", "tolerance_dpa", + "tolerance_apa", "expected", ), [ - (0, 45, False), - (10, 45, False), - (20, 45, False), - (30, 45, True), - (30, 30, True), - (30, 20, True), - (30, 10, True), - (30, 0, False), + (0, 45, 45, 90, False), + (10, 45, 45, 90, False), + (20, 45, 45, 90, False), + (30, 45, 45, 90, True), + (30, 30, 45, 90, True), + (30, 20, 45, 90, True), + (30, 10, 45, 90, True), + (30, 0, 45, 90, False), + (30, 1, 30, 90, True), + (30, 10, 20, 90, True), + (30, 10, 10, 90, True), + (30, 10, 0, 90, False), + (30, 10, 10, 45, True), + (30, 10, 10, 30, True), + (30, 10, 10, 15, True), + (30, 10, 10, 0, False), ], ) def test_implicithbacceptor_check_geometry_with_diff_tolerance( @@ -570,13 +580,17 @@ def test_implicithbacceptor_check_geometry_with_diff_tolerance( ihb_acceptor_tyr167b: "Molecule", ihb_ligand: "Molecule", tolerance_daa: float, + tolerance_aaa: float, tolerance_dpa: float, + tolerance_apa: float, expected: bool, ) -> None: interaction = ImplicitHBAcceptor( tolerance_dev_daa=tolerance_daa, tolerance_dev_dpa=tolerance_dpa, ) + interaction.tolerance_dev_aaa = tolerance_aaa + interaction.tolerance_dev_apa = tolerance_apa assert ( next(interaction(ihb_acceptor_tyr167b[0], ihb_ligand[0]), False) == expected ) From 028ce6f7ca068751beadfe8f4cd0149a6e144fc3 Mon Sep 17 00:00:00 2001 From: "Yu-Yuan (Stuart) Yang from connectin - AFLab" Date: Wed, 27 Aug 2025 14:59:46 +0100 Subject: [PATCH 4/4] fix bugs: make it readable if cif template have single quote ' in name , e.g. RNA, DNA --- prolif/io/cif.py | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/prolif/io/cif.py b/prolif/io/cif.py index 92666d47..5285a672 100644 --- a/prolif/io/cif.py +++ b/prolif/io/cif.py @@ -99,7 +99,13 @@ def cif_parser_lite(cif_string: str) -> dict: else: # data line # Use shlex.split to respect quoted strings - data.append(shlex.split(each_line)) + row = [ + item.strip('"') + if item.startswith('"') and item.endswith('"') + else item + for item in shlex.split(each_line, posix=False) + ] + data.append(row) table = pd.DataFrame(data, columns=header) cif_dict[block_name][table_name] = table