From 05bc24ba1c45a046e16b1a93b42e1f0e25ae377b Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Mon, 8 Jun 2026 17:08:38 +0200 Subject: [PATCH 1/3] Add membrane tutorial with packmol-memgen setup --- membranes/packmol_memgen_setup.ipynb | 610 +++++++++++++++++++++++++++ 1 file changed, 610 insertions(+) create mode 100644 membranes/packmol_memgen_setup.ipynb diff --git a/membranes/packmol_memgen_setup.ipynb b/membranes/packmol_memgen_setup.ipynb new file mode 100644 index 0000000..3f6b945 --- /dev/null +++ b/membranes/packmol_memgen_setup.ipynb @@ -0,0 +1,610 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "814578a2-71ad-4d3d-9004-221a0f66fe87", + "metadata": {}, + "source": [ + "# Membrane Protein RBFE with packmol-memgen and OpenFE\n", + "\n", + "This tutorial walks through setting up a Relative Binding Free Energy (RBFE) simulation for a membrane-embedded protein using:\n", + "- `packmol-memgen`: to build the lipid bilayer system\n", + "- `OpenMM`: to check if we can run a few steps of MD with the system\n", + "- `openfe`: to define and run the RBFE network\n", + "\n", + "**System**: A2A adenosine receptor (GPCR) in a pure POPC membrane\n", + "**Ligands**: Two (or more) congeneric small molecules whose relative binding affinities we wish to predict" + ] + }, + { + "cell_type": "markdown", + "id": "7bfa183b-2087-44db-8420-92e47c570cea", + "metadata": {}, + "source": [ + "## Imports" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "e4e1763e-bdb2-46ca-a2e0-c1401af9c728", + "metadata": {}, + "outputs": [], + "source": [ + "import pathlib\n", + "import subprocess\n", + "import re\n", + "from openmm import unit, Vec3\n", + "import xml.etree.ElementTree as ET\n", + "import openmmforcefields\n", + "from collections import defaultdict\n", + "import openmm\n", + "from openmm import app\n", + "from openmm.app import (\n", + " PDBFile, ForceField, Simulation, PDBReporter, \n", + " StateDataReporter, PME, HBonds, Topology, Modeller,\n", + ")\n", + "from openmm import LangevinMiddleIntegrator, MonteCarloMembraneBarostat, unit\n", + "import openmm\n", + "from sys import stdout" + ] + }, + { + "cell_type": "markdown", + "id": "97214289-05af-4a04-8e7b-3487a757af36", + "metadata": {}, + "source": [ + "## Contents\n", + "\n", + "1. [System preparation with packmol-memgen](#1-system-preparation-with-packmol-memgen)\n", + "2. [Fix common PDB issues](#2-fix-common-pdb-issues)\n", + "3. [Parameterise and solvate with OpenMM / OpenFF](#3-parameterise-and-solvate-with-openmm--openff)\n", + "4. [Equilibration protocol](#4-equilibration-protocol)\n", + "5. [Load the equilibrated system into OpenFE](#5-load-the-equilibrated-system-into-openfe)\n", + "6. [Prepare ligands and the RBFE network](#6-prepare-ligands-and-the-rbfe-network)\n", + "7. [Run the RBFE campaign](#7-run-the-rbfe-campaign)\n", + "8. [Analyse results](#8-analyse-results)" + ] + }, + { + "cell_type": "markdown", + "id": "9f1fb27a-81d1-4c31-a5fc-933d9a9e20ee", + "metadata": {}, + "source": [ + "## 1. System preparation with packmol-memgen\n", + "\n", + "We use `packmol-memgen` to embed the A2A receptor into a pure POPC bilayer. \n", + "The receptor PDB (`a2a/a2a.pdb`) should already be:\n", + "- Oriented along the membrane normal (PPM server or OPM database)\n", + "- Protonation states assigned\n", + "\n", + "> **Note:** We pass `--preoriented` because the PDB was downloaded from the OPM database, \n", + "> which already aligns the protein relative to the membrane midplane. \n", + "> Remove this flag if your structure has not been pre-oriented." + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "a08b8f1d-7de9-45f3-9065-684cc936837b", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "Processing segment 2 of 9..\n", + "Processing segment 3 of 9..\n", + "Processing segment 4 of 9\n", + "Processing segment 5 of 9\n", + "Processing segment 6 of 9\n", + "Processing segment 7 of 9\n", + "Processing segment 8 of 9\n", + "Processing segment 9 of 9\u001b[F\n", + "All-together Packing..........\n", + "########################################################################################################################################\n", + "########################################################################################################################################\n", + "DONE!\n", + "\n" + ] + } + ], + "source": [ + "cmd = [\n", + " \"packmol-memgen\",\n", + " \"--pdb\", \"a2a/a2a.pdb\",\n", + " \"--lipids\", \"POPC\",\n", + " \"--preoriented\",\n", + " \"--dist\", \"17\", # minimum distance (Å) from protein to box edge in xy\n", + " \"--dist_wat\", \"15\", # water layer thickness (Å) on each side\n", + " \"--salt\",\n", + " \"--salt_c\", \"K+\", # physiological cation\n", + " \"--saltcon\", \"0.15\", # 150 mM KCl\n", + " \"--nottrim\", # keep all atoms; don't trim lipids that overlap with protein\n", + " \"--overwrite\",\n", + " \"--notprotonate\", # protonation already handled\n", + " \"--charmm\", # write CHARMM-compatible PDB (lipid as single residue)\n", + "]\n", + "\n", + "result = subprocess.run(cmd, capture_output=True, text=True)\n", + "print(result.stdout[-3000:]) # last 3000 chars of stdout\n", + "if result.returncode != 0:\n", + " print(\"STDERR:\", result.stderr[-2000:])" + ] + }, + { + "cell_type": "markdown", + "id": "1adc9fdc-e7c1-428c-a757-cc6f1ed6fed4", + "metadata": {}, + "source": [ + "### Key flags explained\n", + "\n", + "| Flag | Purpose |\n", + "|---|---|\n", + "| `--preoriented` | Skip PPM alignment; the PDB is already membrane-oriented |\n", + "| `--dist 17` | ~17 Å padding between protein and periodic box edge in the xy-plane |\n", + "| `--dist_wat 15` | Water thickness above/below the bilayer |\n", + "| `--nottrim` | Prevents clipping of lipid tails that partially overlap the protein; important for GPCRs with deep binding pockets |\n", + "| `--charmm` | Writes a CHARMM-formatted PDB; atom naming compatible with CHARMM36 lipid FF |\n", + "| `--notprotonate` | Skip internal protonation step (we have already handled this) |\n", + "\n", + "The main output we need is **`bilayer_a2a_prepped.pdb`**. \n", + "packmol-memgen also writes a log file containing the box vectors — we will need these shortly." + ] + }, + { + "cell_type": "markdown", + "id": "49cd9de0-456e-4dc8-8c1d-331aedd0d8b0", + "metadata": {}, + "source": [ + "## 2. Fix common PDB issues and prepare the topology\n", + "\n", + "### 2a. Parse box dimensions from the log file and patch the CRYST1 record\n", + "packmol-memgen writes box dimensions to the log file but not to the CRYST1 record. Extract the dimensions from the log and patch them in before doing anything else." + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "ae62cc19-c008-4660-ade5-7fb943353806", + "metadata": {}, + "outputs": [], + "source": [ + "def parse_box_from_log(log_path: str) -> tuple[float, float, float]:\n", + " \"\"\"\n", + " Extract box dimensions (Å) from a packmol-memgen log file.\n", + " \n", + " Looks for lines of the form:\n", + " x_len = 88.52550719674292\n", + " y_len = 88.52550719674292\n", + " z_len = 108.602\n", + " \"\"\"\n", + " dims = {}\n", + " pattern = re.compile(r\"(x_len|y_len|z_len)\\s*=\\s*(\\d+\\.\\d+)\")\n", + " with open(log_path) as fh:\n", + " for line in fh:\n", + " m = pattern.search(line)\n", + " if m:\n", + " dims[m.group(1)] = float(m.group(2))\n", + " if len(dims) == 3:\n", + " break\n", + " if len(dims) < 3:\n", + " raise ValueError(\n", + " f\"Could not find x_len/y_len/z_len in {log_path}. \"\n", + " f\"Found: {dims}\"\n", + " )\n", + " return dims[\"x_len\"], dims[\"y_len\"], dims[\"z_len\"]\n", + "\n", + "def patch_cryst1(pdb_in: str, pdb_out: str, a: float, b: float, c: float) -> None:\n", + " \"\"\"Write / overwrite the CRYST1 record with correct box vectors.\"\"\"\n", + " cryst1 = f\"CRYST1{a:9.3f}{b:9.3f}{c:9.3f} 90.00 90.00 90.00 P 1 1\\n\"\n", + " lines = open(pdb_in).readlines()\n", + " lines = [l for l in lines if not l.startswith(\"CRYST1\")]\n", + " lines.insert(0, cryst1)\n", + " with open(pdb_out, \"w\") as fh:\n", + " fh.writelines(lines)\n", + " print(f\"Written {pdb_out} with CRYST1: a={a}, b={b}, c={c}\")" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "3ab57fef-f4bf-4d0f-916a-dc4382f7fc59", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Written a2a/bilayer_a2a_fixed.pdb with CRYST1: a=88.52550719674292, b=88.52550719674292, c=108.602\n" + ] + } + ], + "source": [ + "a, b, c = parse_box_from_log(\"a2a/packmol-memgen.log\")\n", + "patch_cryst1(\"a2a/bilayer_a2a.pdb\", \"a2a/bilayer_a2a_fixed.pdb\", a, b, c)" + ] + }, + { + "cell_type": "markdown", + "id": "57396e12-e567-4810-bd76-c5b9192c40fb", + "metadata": {}, + "source": [ + "### 2b. Fix the element column for ions\n", + "\n", + "The last column of the PDB ATOM/HETATM record may contain a single-character element symbol instead of the correct two-character one. For example, the sodium ion line looks like:\n", + "\n", + "`ATOM 4654 Na NA A 298 -2.406 -0.748 -2.531 1.00 0.00 N`\n", + "\n", + "The element column reads N instead of NA, causing OpenMM to misidentify the ion as nitrogen." + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "06347612-7795-46eb-8476-7368a135454b", + "metadata": {}, + "outputs": [], + "source": [ + "def fix_ion_elements(pdb_in: str, pdb_out: str) -> None:\n", + " \"\"\"Correct the element column (cols 77-78) for ions that packmol-memgen\n", + " writes with a truncated element symbol.\n", + "\n", + " Args:\n", + " pdb_in: Path to the input PDB file.\n", + " pdb_out: Path to the output PDB file.\n", + " \"\"\"\n", + " # (residue_name, atom_name) → correct two-character element string\n", + " fixes = {\n", + " (\"NA\", \"Na\"): \"NA\",\n", + " (\"CL\", \"Cl\"): \"CL\",\n", + " (\"K+\", \"K\" ): \" K\",\n", + " (\"MG\", \"Mg\"): \"MG\",\n", + " }\n", + " corrected = 0\n", + " out_lines = []\n", + " with open(pdb_in) as fh:\n", + " for line in fh:\n", + " if line.startswith((\"ATOM\", \"HETATM\")) and len(line) >= 78:\n", + " res_name = line[17:20].strip()\n", + " atom_name = line[12:16].strip()\n", + " key = (res_name, atom_name)\n", + " if key in fixes and line[76:78].strip() != fixes[key].strip():\n", + " line = line[:76] + fixes[key] + line[78:]\n", + " corrected += 1\n", + " out_lines.append(line)\n", + " with open(pdb_out, \"w\") as fh:\n", + " fh.writelines(out_lines)\n", + " print(f\"Fixed element column for {corrected} ion records → {pdb_out}\")" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "6f5c84fb-9767-4237-94c7-c8cfd6a114f4", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Fixed element column for 1 ion records → a2a/bilayer_a2a_fixed.pdb\n" + ] + } + ], + "source": [ + "fix_ion_elements(\"a2a/bilayer_a2a_fixed.pdb\", \"a2a/bilayer_a2a_fixed.pdb\")" + ] + }, + { + "cell_type": "markdown", + "id": "328ebd41-8e1d-4696-a8eb-30af0c39a3b6", + "metadata": {}, + "source": [ + "### 2d. Add lipid bond information and prepare the topology\n", + "\n", + "packmol-memgen does not write CONECT records for lipid residues, which is a known issue. Lipids are heterogens and are required by the PDB spec to use CONECT records and files that omit them are nonstandard.\n", + "The fix is to load the bond definitions from the Amber lipid17 force field XML before reading the PDB, so that `createStandardBonds()` can apply them. There is one complication: lipid17_merged.xml stores bonds with atomName1/atomName2 attributes, but Topology.loadBondDefinitions() expects from/to attributes. We therefore need to convert the format first. See https://github.com/openmm/openmm/issues/4997#issuecomment-3290668970 for a discussion on that." + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "1e3caf73-5ec0-4a88-a892-ba80d4139b0b", + "metadata": {}, + "outputs": [], + "source": [ + "_RESNAME_FIXES: dict[str, str] = {\n", + " \"POP\": \"POPC\",\n", + "}\n", + "\n", + "def extract_bond_info(xml_path: str, output_path: str) -> None:\n", + " \"\"\"Convert bond definitions from Amber FF XML format to the\n", + " from/to format expected by Topology.loadBondDefinitions().\n", + "\n", + " Amber FF XML uses: \n", + " loadBondDefinitions expects: \n", + "\n", + " Args:\n", + " xml_path: Path to the Amber FF XML (e.g. lipid17_merged.xml).\n", + " output_path: Path to write the converted XML.\n", + " \"\"\"\n", + " tree = ET.parse(xml_path)\n", + " root = tree.getroot()\n", + " residues = root.find(\"Residues\")\n", + " with open(output_path, \"w\") as f:\n", + " f.write(\"\\n\")\n", + " for residue in residues.findall(\"Residue\"):\n", + " res_name = residue.get(\"name\")\n", + " f.write(f' \\n')\n", + " for bond in residue.findall(\"Bond\"):\n", + " atom1 = bond.get(\"atomName1\")\n", + " atom2 = bond.get(\"atomName2\")\n", + " f.write(f' \\n')\n", + " f.write(' \\n')\n", + " f.write(\"\\n\")\n", + " print(f\"Bond definitions saved to: {output_path}\")\n", + "\n", + "\n", + "def prepare_membrane_topology(\n", + " input_pdb: str,\n", + " output_pdb: str,\n", + " verbose: bool = True,\n", + ") -> None:\n", + " \"\"\"Prepare a packmol-memgen --charmm PDB for use with OpenMM.\n", + "\n", + " Topology.loadBondDefinitions() must be called with the converted lipid\n", + " bond XML before calling this function, so that createStandardBonds()\n", + " can find and apply the lipid bond templates.\n", + "\n", + " This function also renames POP → POPC to match the force field template\n", + " names, since packmol-memgen truncates POPC to POP in CHARMM output.\n", + "\n", + " Args:\n", + " input_pdb: Path to the input PDB (with CRYST1 already patched).\n", + " output_pdb: Path to write the corrected PDB.\n", + " verbose: If True, print a per-residue-type bond count summary.\n", + " \"\"\"\n", + " pdb = PDBFile(input_pdb)\n", + "\n", + " if pdb.topology.getPeriodicBoxVectors() is None:\n", + " raise ValueError(\n", + " \"No periodic box vectors found. \"\n", + " \"Run patch_cryst1() before calling prepare_membrane_topology().\"\n", + " )\n", + "\n", + " for res in pdb.topology.residues():\n", + " if res.name in _RESNAME_FIXES:\n", + " res.name = _RESNAME_FIXES[res.name]\n", + "\n", + " modeller = Modeller(pdb.topology, pdb.positions)\n", + " modeller.topology.createStandardBonds()\n", + "\n", + " with open(output_pdb, \"w\") as fh:\n", + " PDBFile.writeFile(modeller.topology, modeller.positions, fh, keepIds=True)\n", + "\n", + " if verbose:\n", + " counts: dict[str, int] = defaultdict(int)\n", + " for bond in modeller.topology.bonds():\n", + " counts[bond[0].residue.name] += 1\n", + " print(f\"{'Residue':<8} {'Total bonds':>12}\")\n", + " print(\"-\" * 22)\n", + " for name, count in sorted(counts.items()):\n", + " print(f\"{name:<8} {count:>12}\")\n", + " print(f\"\\nSaved : {output_pdb}\")" + ] + }, + { + "cell_type": "markdown", + "id": "566c4f87-e783-4bbf-961e-334bf882ac10", + "metadata": {}, + "source": [ + "Now run the full pipeline. The order matters: `loadBondDefinitions` must be called before PDBFile:" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "id": "af484c5e-e74d-45cd-8beb-d2bbfa9c5afb", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Bond definitions saved to: a2a/lipid17_bonds.xml\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openmm/app/internal/pdbstructure.py:441: UserWarning: WARNING: two consecutive residues with same number (ATOM 3199 N NME A 210 17.633 8.568 -23.707 1.00 0.00 N , ATOM 3198 HD23 LEU A 210 13.213 5.988 -24.001 1.00 0.00 H )\n", + " warnings.warn(\"WARNING: two consecutive residues with same number (%s, %s)\" % (atom, self._current_residue.atoms[-1]))\n", + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openmm/app/internal/pdbstructure.py:441: UserWarning: WARNING: two consecutive residues with same number (ATOM 3211 N GLU A 211 9.982 5.977 -38.597 1.00 0.00 N , ATOM 3210 HH33 ACE A 211 11.950 4.338 -37.817 1.00 0.00 H )\n", + " warnings.warn(\"WARNING: two consecutive residues with same number (%s, %s)\" % (atom, self._current_residue.atoms[-1]))\n", + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openmm/app/internal/pdbstructure.py:441: UserWarning: WARNING: two consecutive residues with same number (ATOM 4648 N NME A 297 -24.566 0.170 -17.915 1.00 0.00 N , ATOM 4647 HG SER A 297 -23.441 -0.799 -19.073 1.00 0.00 H )\n", + " warnings.warn(\"WARNING: two consecutive residues with same number (%s, %s)\" % (atom, self._current_residue.atoms[-1]))\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Residue Total bonds\n", + "----------------------\n", + "ACE 6\n", + "ALA 390\n", + "ARG 312\n", + "ASN 182\n", + "ASP 48\n", + "CYS 150\n", + "GLN 136\n", + "GLU 105\n", + "GLY 128\n", + "HIS 110\n", + "HOH 32374\n", + "ILE 551\n", + "LEU 684\n", + "LYS 110\n", + "MET 102\n", + "NME 10\n", + "PHE 399\n", + "POPC 28462\n", + "PRO 180\n", + "SER 165\n", + "THR 154\n", + "TRP 156\n", + "TYR 220\n", + "VAL 416\n", + "\n", + "Saved : a2a/bilayer_a2a_prepped.pdb\n" + ] + } + ], + "source": [ + "# Find the lipid17 XML bundled with openmmforcefields\n", + "ff_xml = str(\n", + " pathlib.Path(openmmforcefields.__file__).parent\n", + " / \"ffxml\" / \"amber\" / \"lipid17_merged.xml\"\n", + ")\n", + "\n", + "# Step 1: convert atomName1/atomName2 → from/to format\n", + "extract_bond_info(ff_xml, \"a2a/lipid17_bonds.xml\")\n", + "\n", + "# Step 2: register with OpenMM — must happen before PDBFile() is called\n", + "Topology.loadBondDefinitions(\"a2a/lipid17_bonds.xml\")\n", + "\n", + "# Step 3: rename residues, build bonds, write corrected PDB\n", + "prepare_membrane_topology(\n", + " input_pdb=\"a2a/bilayer_a2a_fixed.pdb\",\n", + " output_pdb=\"a2a/bilayer_a2a_prepped.pdb\",\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "id": "41fe7285-54e7-4989-b5be-86aef224888e", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openmm/app/internal/pdbstructure.py:441: UserWarning: WARNING: two consecutive residues with same number (HETATM 3199 N NME A 210 17.633 8.568 -23.707 1.00 0.00 N , ATOM 3198 HD23 LEU A 210 13.213 5.988 -24.001 1.00 0.00 H )\n", + " warnings.warn(\"WARNING: two consecutive residues with same number (%s, %s)\" % (atom, self._current_residue.atoms[-1]))\n", + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openmm/app/internal/pdbstructure.py:441: UserWarning: WARNING: two consecutive residues with same number (ATOM 3212 N GLU A 211 9.982 5.977 -38.597 1.00 0.00 N , HETATM 3211 H3 ACE A 211 11.950 4.338 -37.817 1.00 0.00 H )\n", + " warnings.warn(\"WARNING: two consecutive residues with same number (%s, %s)\" % (atom, self._current_residue.atoms[-1]))\n", + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openmm/app/internal/pdbstructure.py:441: UserWarning: WARNING: two consecutive residues with same number (HETATM 4649 N NME A 297 -24.566 0.170 -17.915 1.00 0.00 N , ATOM 4648 HG SER A 297 -23.441 -0.799 -19.073 1.00 0.00 H )\n", + " warnings.warn(\"WARNING: two consecutive residues with same number (%s, %s)\" % (atom, self._current_residue.atoms[-1]))\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Minimizing energy...\n", + "Potential energy after minimisation: -936771.6 kJ/mol\n", + "Running short NPT (500 steps)...\n" + ] + } + ], + "source": [ + "pdb = PDBFile('a2a/bilayer_a2a_prepped.pdb')\n", + "\n", + "forcefield = ForceField(\n", + " 'amber/protein.ff14SB.xml',\n", + " 'amber/lipid17_merged.xml',\n", + " 'amber/tip3p_standard.xml',\n", + ")\n", + "\n", + "system = forcefield.createSystem(\n", + " pdb.topology,\n", + " nonbondedMethod=PME,\n", + " nonbondedCutoff=1.0 * unit.nanometer,\n", + " constraints=HBonds,\n", + " rigidWater=True,\n", + ")\n", + "\n", + "# MonteCarloMembraneBarostat is required for lipid bilayers —\n", + "# it allows independent xy and z fluctuations.\n", + "# Surface tension of 0 bar·nm = tensionless ensemble.\n", + "system.addForce(MonteCarloMembraneBarostat(\n", + " 1.0 * unit.bar,\n", + " 0.0 * unit.bar * unit.nanometer,\n", + " 300 * unit.kelvin,\n", + " MonteCarloMembraneBarostat.XYIsotropic,\n", + " MonteCarloMembraneBarostat.ZFree,\n", + " 50,\n", + "))\n", + "\n", + "# 4 fs timestep enabled by HMR above\n", + "integrator = LangevinMiddleIntegrator(\n", + " 300 * unit.kelvin,\n", + " 1.0 / unit.picosecond,\n", + " 2.0 * unit.femtoseconds,\n", + ")\n", + "\n", + "simulation = Simulation(pdb.topology, system, integrator)\n", + "simulation.context.setPositions(pdb.positions)\n", + "simulation.context.setPeriodicBoxVectors(*pdb.topology.getPeriodicBoxVectors())\n", + "\n", + "# Energy minimisation — membrane systems often have clashes from packing\n", + "print(\"Minimizing energy...\")\n", + "simulation.minimizeEnergy(maxIterations=1000)\n", + "\n", + "# Check the energy is sensible after minimisation — NaN or very large\n", + "# values (> 1e6 kJ/mol) indicate something is wrong\n", + "state = simulation.context.getState(getEnergy=True)\n", + "e = state.getPotentialEnergy().value_in_unit(unit.kilojoules_per_mole)\n", + "print(f\"Potential energy after minimisation: {e:.1f} kJ/mol\")\n", + "if e > 1e7 or e != e: # NaN check: NaN != NaN is True\n", + " raise RuntimeError(f\"Energy looks wrong after minimisation: {e} kJ/mol\")\n", + "\n", + "# Short NPT run \n", + "print(\"Running short NPT (500 steps)...\")\n", + "simulation.step(500)\n", + "\n", + "# Save final state\n", + "state = simulation.context.getState(getPositions=True, enforcePeriodicBox=True)\n", + "positions = state.getPositions()\n", + "box_vectors = state.getPeriodicBoxVectors()\n", + "pdb.topology.setPeriodicBoxVectors(box_vectors)\n", + "\n", + "with open('a2a/test_output.pdb', 'w') as f:\n", + " PDBFile.writeFile(pdb.topology, positions, f)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "11ee11c3-992e-42e2-b93a-38e92b09ddf4", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "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": "3.12.13" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} From 439dea63560d31c424da776cc6f9a54117cd848a Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Fri, 12 Jun 2026 12:16:26 +0200 Subject: [PATCH 2/3] Add tutorial for membrane setup with packmol-memgen --- membranes/a2a/a2a.pdb | 4657 ++++++++++++++++++++++++++ membranes/packmol_memgen_setup.ipynb | 301 +- 2 files changed, 4919 insertions(+), 39 deletions(-) create mode 100644 membranes/a2a/a2a.pdb diff --git a/membranes/a2a/a2a.pdb b/membranes/a2a/a2a.pdb new file mode 100644 index 0000000..27540f4 --- /dev/null +++ b/membranes/a2a/a2a.pdb @@ -0,0 +1,4657 @@ +ATOM 1 N GLY A -1 -9.972 20.348 29.080 1.00 0.00 N1+ +ATOM 2 CA GLY A -1 -9.546 20.429 27.649 1.00 0.00 C +ATOM 3 C GLY A -1 -10.770 20.402 26.737 1.00 0.00 C +ATOM 4 O GLY A -1 -11.917 20.366 27.206 1.00 0.00 O +ATOM 5 HA2 GLY A -1 -8.978 21.352 27.536 1.00 0.00 H +ATOM 6 HA3 GLY A -1 -8.781 19.665 27.507 1.00 0.00 H +ATOM 7 H1 GLY A -1 -10.559 21.114 29.377 1.00 0.00 H +ATOM 8 H2 GLY A -1 -10.384 19.460 29.325 1.00 0.00 H +ATOM 9 H3 GLY A -1 -9.121 20.377 29.624 1.00 0.00 H +ATOM 10 N ALA A 0 -10.497 20.136 25.424 1.00 0.00 N +ATOM 11 CA ALA A 0 -11.456 19.638 24.345 1.00 0.00 C +ATOM 12 C ALA A 0 -12.039 18.178 24.460 1.00 0.00 C +ATOM 13 O ALA A 0 -11.143 17.326 24.443 1.00 0.00 O +ATOM 14 CB ALA A 0 -10.869 19.875 22.912 1.00 0.00 C +ATOM 15 H ALA A 0 -9.558 20.165 25.056 1.00 0.00 H +ATOM 16 HA ALA A 0 -12.218 20.408 24.465 1.00 0.00 H +ATOM 17 HB1 ALA A 0 -11.612 19.722 22.130 1.00 0.00 H +ATOM 18 HB2 ALA A 0 -10.366 20.835 22.797 1.00 0.00 H +ATOM 19 HB3 ALA A 0 -10.016 19.214 22.753 1.00 0.00 H +ATOM 20 N PRO A 1 -13.371 17.891 24.469 1.00 0.00 N +ATOM 21 CA PRO A 1 -13.868 16.564 24.479 1.00 0.00 C +ATOM 22 C PRO A 1 -13.396 15.709 23.315 1.00 0.00 C +ATOM 23 O PRO A 1 -13.760 16.139 22.161 1.00 0.00 O +ATOM 24 CB PRO A 1 -15.397 16.813 24.387 1.00 0.00 C +ATOM 25 CG PRO A 1 -15.620 18.110 25.071 1.00 0.00 C +ATOM 26 CD PRO A 1 -14.435 18.871 24.470 1.00 0.00 C +ATOM 27 HA PRO A 1 -13.656 16.156 25.467 1.00 0.00 H +ATOM 28 HB2 PRO A 1 -15.721 16.888 23.349 1.00 0.00 H +ATOM 29 HB3 PRO A 1 -15.865 15.927 24.815 1.00 0.00 H +ATOM 30 HG2 PRO A 1 -16.621 18.514 24.922 1.00 0.00 H +ATOM 31 HG3 PRO A 1 -15.411 17.989 26.134 1.00 0.00 H +ATOM 32 HD2 PRO A 1 -14.645 19.358 23.517 1.00 0.00 H +ATOM 33 HD3 PRO A 1 -14.149 19.673 25.150 1.00 0.00 H +ATOM 34 N PRO A 2 -12.727 14.564 23.545 1.00 0.00 N +ATOM 35 CA PRO A 2 -12.132 13.776 22.488 1.00 0.00 C +ATOM 36 C PRO A 2 -13.184 13.188 21.561 1.00 0.00 C +ATOM 37 O PRO A 2 -12.833 12.922 20.389 1.00 0.00 O +ATOM 38 CB PRO A 2 -11.421 12.633 23.266 1.00 0.00 C +ATOM 39 CG PRO A 2 -11.199 13.191 24.600 1.00 0.00 C +ATOM 40 CD PRO A 2 -12.406 14.004 24.814 1.00 0.00 C +ATOM 41 HA PRO A 2 -11.514 14.447 21.892 1.00 0.00 H +ATOM 42 HB2 PRO A 2 -11.887 11.656 23.398 1.00 0.00 H +ATOM 43 HB3 PRO A 2 -10.565 12.185 22.760 1.00 0.00 H +ATOM 44 HG2 PRO A 2 -10.816 12.421 25.270 1.00 0.00 H +ATOM 45 HG3 PRO A 2 -10.497 14.024 24.577 1.00 0.00 H +ATOM 46 HD2 PRO A 2 -13.294 13.435 25.087 1.00 0.00 H +ATOM 47 HD3 PRO A 2 -12.238 14.794 25.546 1.00 0.00 H +ATOM 48 N ILE A 3 -14.420 13.001 22.039 1.00 0.00 N +ATOM 49 CA ILE A 3 -15.529 12.480 21.303 1.00 0.00 C +ATOM 50 C ILE A 3 -15.916 13.321 20.081 1.00 0.00 C +ATOM 51 O ILE A 3 -16.175 12.715 19.022 1.00 0.00 O +ATOM 52 CB ILE A 3 -16.704 12.211 22.181 1.00 0.00 C +ATOM 53 CG1 ILE A 3 -17.765 11.277 21.527 1.00 0.00 C +ATOM 54 CG2 ILE A 3 -17.388 13.401 22.834 1.00 0.00 C +ATOM 55 CD1 ILE A 3 -18.361 10.211 22.432 1.00 0.00 C +ATOM 56 H ILE A 3 -14.689 13.116 23.005 1.00 0.00 H +ATOM 57 HA ILE A 3 -15.201 11.568 20.804 1.00 0.00 H +ATOM 58 HB ILE A 3 -16.213 11.701 23.009 1.00 0.00 H +ATOM 59 HG12 ILE A 3 -18.639 11.800 21.140 1.00 0.00 H +ATOM 60 HG13 ILE A 3 -17.297 10.790 20.671 1.00 0.00 H +ATOM 61 HG21 ILE A 3 -18.085 13.042 23.592 1.00 0.00 H +ATOM 62 HG22 ILE A 3 -16.759 14.196 23.235 1.00 0.00 H +ATOM 63 HG23 ILE A 3 -18.090 13.889 22.159 1.00 0.00 H +ATOM 64 HD11 ILE A 3 -19.108 10.568 23.141 1.00 0.00 H +ATOM 65 HD12 ILE A 3 -18.902 9.567 21.739 1.00 0.00 H +ATOM 66 HD13 ILE A 3 -17.693 9.695 23.122 1.00 0.00 H +ATOM 67 N MET A 4 -15.787 14.660 20.108 1.00 0.00 N +ATOM 68 CA MET A 4 -16.145 15.605 19.092 1.00 0.00 C +ATOM 69 C MET A 4 -15.280 15.275 17.870 1.00 0.00 C +ATOM 70 O MET A 4 -15.792 14.871 16.803 1.00 0.00 O +ATOM 71 CB MET A 4 -15.954 17.057 19.596 1.00 0.00 C +ATOM 72 CG MET A 4 -16.966 17.503 20.637 1.00 0.00 C +ATOM 73 SD MET A 4 -16.717 19.142 21.282 1.00 0.00 S +ATOM 74 CE MET A 4 -18.145 19.453 22.373 1.00 0.00 C +ATOM 75 H MET A 4 -15.369 15.160 20.880 1.00 0.00 H +ATOM 76 HA MET A 4 -17.189 15.664 18.785 1.00 0.00 H +ATOM 77 HB2 MET A 4 -14.948 17.116 20.012 1.00 0.00 H +ATOM 78 HB3 MET A 4 -15.970 17.737 18.745 1.00 0.00 H +ATOM 79 HG2 MET A 4 -17.924 17.550 20.119 1.00 0.00 H +ATOM 80 HG3 MET A 4 -17.008 16.726 21.400 1.00 0.00 H +ATOM 81 HE1 MET A 4 -18.089 20.386 22.935 1.00 0.00 H +ATOM 82 HE2 MET A 4 -19.084 19.294 21.843 1.00 0.00 H +ATOM 83 HE3 MET A 4 -18.140 18.809 23.252 1.00 0.00 H +ATOM 84 N GLY A 5 -13.970 15.373 18.060 1.00 0.00 N +ATOM 85 CA GLY A 5 -13.041 15.216 16.911 1.00 0.00 C +ATOM 86 C GLY A 5 -12.988 13.729 16.469 1.00 0.00 C +ATOM 87 O GLY A 5 -12.678 13.560 15.298 1.00 0.00 O +ATOM 88 H GLY A 5 -13.624 15.781 18.917 1.00 0.00 H +ATOM 89 HA2 GLY A 5 -13.281 15.780 16.009 1.00 0.00 H +ATOM 90 HA3 GLY A 5 -12.027 15.528 17.165 1.00 0.00 H +ATOM 91 N SER A 6 -13.324 12.762 17.280 1.00 0.00 N +ATOM 92 CA SER A 6 -13.048 11.347 16.971 1.00 0.00 C +ATOM 93 C SER A 6 -14.246 10.824 16.172 1.00 0.00 C +ATOM 94 O SER A 6 -13.985 10.117 15.215 1.00 0.00 O +ATOM 95 CB SER A 6 -12.848 10.463 18.237 1.00 0.00 C +ATOM 96 OG SER A 6 -12.406 9.118 18.045 1.00 0.00 O +ATOM 97 H SER A 6 -13.498 13.065 18.228 1.00 0.00 H +ATOM 98 HA SER A 6 -12.194 11.258 16.300 1.00 0.00 H +ATOM 99 HB2 SER A 6 -11.968 10.863 18.741 1.00 0.00 H +ATOM 100 HB3 SER A 6 -13.673 10.560 18.943 1.00 0.00 H +ATOM 101 HG SER A 6 -11.458 9.033 18.164 1.00 0.00 H +ATOM 102 N SER A 7 -15.484 11.298 16.442 1.00 0.00 N +ATOM 103 CA SER A 7 -16.621 11.060 15.560 1.00 0.00 C +ATOM 104 C SER A 7 -16.435 11.695 14.175 1.00 0.00 C +ATOM 105 O SER A 7 -16.836 11.106 13.162 1.00 0.00 O +ATOM 106 CB SER A 7 -17.995 11.212 16.258 1.00 0.00 C +ATOM 107 OG SER A 7 -18.997 10.670 15.479 1.00 0.00 O +ATOM 108 H SER A 7 -15.729 11.861 17.244 1.00 0.00 H +ATOM 109 HA SER A 7 -16.643 9.998 15.317 1.00 0.00 H +ATOM 110 HB2 SER A 7 -18.060 10.797 17.264 1.00 0.00 H +ATOM 111 HB3 SER A 7 -18.241 12.245 16.502 1.00 0.00 H +ATOM 112 HG SER A 7 -19.825 11.155 15.525 1.00 0.00 H +ATOM 113 N VAL A 8 -15.800 12.841 14.122 1.00 0.00 N +ATOM 114 CA VAL A 8 -15.616 13.556 12.858 1.00 0.00 C +ATOM 115 C VAL A 8 -14.576 12.830 12.019 1.00 0.00 C +ATOM 116 O VAL A 8 -14.849 12.422 10.892 1.00 0.00 O +ATOM 117 CB VAL A 8 -15.104 15.011 13.087 1.00 0.00 C +ATOM 118 CG1 VAL A 8 -14.711 15.808 11.874 1.00 0.00 C +ATOM 119 CG2 VAL A 8 -16.272 15.731 13.804 1.00 0.00 C +ATOM 120 H VAL A 8 -15.472 13.394 14.900 1.00 0.00 H +ATOM 121 HA VAL A 8 -16.577 13.663 12.355 1.00 0.00 H +ATOM 122 HB VAL A 8 -14.269 14.916 13.781 1.00 0.00 H +ATOM 123 HG11 VAL A 8 -15.584 15.954 11.239 1.00 0.00 H +ATOM 124 HG12 VAL A 8 -14.402 16.780 12.256 1.00 0.00 H +ATOM 125 HG13 VAL A 8 -13.946 15.329 11.261 1.00 0.00 H +ATOM 126 HG21 VAL A 8 -15.984 16.747 14.074 1.00 0.00 H +ATOM 127 HG22 VAL A 8 -17.143 15.770 13.150 1.00 0.00 H +ATOM 128 HG23 VAL A 8 -16.669 15.148 14.635 1.00 0.00 H +ATOM 129 N TYR A 9 -13.457 12.480 12.598 1.00 0.00 N +ATOM 130 CA TYR A 9 -12.455 11.543 12.034 1.00 0.00 C +ATOM 131 C TYR A 9 -13.075 10.221 11.489 1.00 0.00 C +ATOM 132 O TYR A 9 -12.769 9.894 10.378 1.00 0.00 O +ATOM 133 CB TYR A 9 -11.361 11.290 13.102 1.00 0.00 C +ATOM 134 CG TYR A 9 -10.565 9.908 13.081 1.00 0.00 C +ATOM 135 CD1 TYR A 9 -9.581 9.740 12.078 1.00 0.00 C +ATOM 136 CD2 TYR A 9 -11.013 8.811 13.847 1.00 0.00 C +ATOM 137 CE1 TYR A 9 -9.013 8.421 11.952 1.00 0.00 C +ATOM 138 CE2 TYR A 9 -10.519 7.558 13.640 1.00 0.00 C +ATOM 139 CZ TYR A 9 -9.456 7.300 12.706 1.00 0.00 C +ATOM 140 OH TYR A 9 -8.914 6.079 12.492 1.00 0.00 O +ATOM 141 H TYR A 9 -13.324 12.793 13.549 1.00 0.00 H +ATOM 142 HA TYR A 9 -12.024 12.078 11.187 1.00 0.00 H +ATOM 143 HB2 TYR A 9 -10.705 12.160 13.136 1.00 0.00 H +ATOM 144 HB3 TYR A 9 -12.000 11.354 13.982 1.00 0.00 H +ATOM 145 HD1 TYR A 9 -9.167 10.596 11.566 1.00 0.00 H +ATOM 146 HD2 TYR A 9 -11.670 9.002 14.682 1.00 0.00 H +ATOM 147 HE1 TYR A 9 -8.085 8.480 11.405 1.00 0.00 H +ATOM 148 HE2 TYR A 9 -11.006 6.768 14.193 1.00 0.00 H +ATOM 149 HH TYR A 9 -8.939 5.905 11.548 1.00 0.00 H +ATOM 150 N ILE A 10 -13.963 9.540 12.234 1.00 0.00 N +ATOM 151 CA ILE A 10 -14.664 8.411 11.736 1.00 0.00 C +ATOM 152 C ILE A 10 -15.590 8.668 10.526 1.00 0.00 C +ATOM 153 O ILE A 10 -15.599 7.982 9.511 1.00 0.00 O +ATOM 154 CB ILE A 10 -15.649 7.841 12.847 1.00 0.00 C +ATOM 155 CG1 ILE A 10 -14.920 7.193 14.013 1.00 0.00 C +ATOM 156 CG2 ILE A 10 -16.716 6.837 12.388 1.00 0.00 C +ATOM 157 CD1 ILE A 10 -15.750 6.844 15.278 1.00 0.00 C +ATOM 158 H ILE A 10 -14.206 9.837 13.168 1.00 0.00 H +ATOM 159 HA ILE A 10 -13.988 7.576 11.552 1.00 0.00 H +ATOM 160 HB ILE A 10 -16.153 8.716 13.257 1.00 0.00 H +ATOM 161 HG12 ILE A 10 -14.470 6.286 13.610 1.00 0.00 H +ATOM 162 HG13 ILE A 10 -14.086 7.846 14.271 1.00 0.00 H +ATOM 163 HG21 ILE A 10 -16.277 6.020 11.816 1.00 0.00 H +ATOM 164 HG22 ILE A 10 -17.375 6.404 13.140 1.00 0.00 H +ATOM 165 HG23 ILE A 10 -17.395 7.305 11.675 1.00 0.00 H +ATOM 166 HD11 ILE A 10 -16.463 7.618 15.562 1.00 0.00 H +ATOM 167 HD12 ILE A 10 -16.256 5.880 15.331 1.00 0.00 H +ATOM 168 HD13 ILE A 10 -15.041 6.790 16.104 1.00 0.00 H +ATOM 169 N THR A 11 -16.312 9.817 10.507 1.00 0.00 N +ATOM 170 CA THR A 11 -17.061 10.292 9.346 1.00 0.00 C +ATOM 171 C THR A 11 -16.167 10.528 8.132 1.00 0.00 C +ATOM 172 O THR A 11 -16.602 10.258 6.984 1.00 0.00 O +ATOM 173 CB THR A 11 -17.994 11.465 9.710 1.00 0.00 C +ATOM 174 CG2 THR A 11 -19.011 11.808 8.606 1.00 0.00 C +ATOM 175 OG1 THR A 11 -18.768 11.197 10.858 1.00 0.00 O +ATOM 176 H THR A 11 -16.034 10.472 11.224 1.00 0.00 H +ATOM 177 HA THR A 11 -17.814 9.586 8.997 1.00 0.00 H +ATOM 178 HB THR A 11 -17.420 12.364 9.936 1.00 0.00 H +ATOM 179 HG1 THR A 11 -18.134 11.010 11.554 1.00 0.00 H +ATOM 180 HG21 THR A 11 -19.585 12.698 8.863 1.00 0.00 H +ATOM 181 HG22 THR A 11 -18.538 12.087 7.665 1.00 0.00 H +ATOM 182 HG23 THR A 11 -19.594 10.914 8.384 1.00 0.00 H +ATOM 183 N VAL A 12 -14.923 11.019 8.396 1.00 0.00 N +ATOM 184 CA VAL A 12 -13.897 11.079 7.386 1.00 0.00 C +ATOM 185 C VAL A 12 -13.452 9.679 6.937 1.00 0.00 C +ATOM 186 O VAL A 12 -13.392 9.497 5.720 1.00 0.00 O +ATOM 187 CB VAL A 12 -12.678 12.077 7.701 1.00 0.00 C +ATOM 188 CG1 VAL A 12 -11.400 11.694 6.922 1.00 0.00 C +ATOM 189 CG2 VAL A 12 -13.139 13.591 7.522 1.00 0.00 C +ATOM 190 H VAL A 12 -14.694 11.254 9.351 1.00 0.00 H +ATOM 191 HA VAL A 12 -14.385 11.472 6.494 1.00 0.00 H +ATOM 192 HB VAL A 12 -12.405 12.119 8.756 1.00 0.00 H +ATOM 193 HG11 VAL A 12 -11.648 11.472 5.884 1.00 0.00 H +ATOM 194 HG12 VAL A 12 -10.744 12.561 6.850 1.00 0.00 H +ATOM 195 HG13 VAL A 12 -10.830 10.917 7.431 1.00 0.00 H +ATOM 196 HG21 VAL A 12 -13.414 13.753 6.480 1.00 0.00 H +ATOM 197 HG22 VAL A 12 -14.038 13.869 8.072 1.00 0.00 H +ATOM 198 HG23 VAL A 12 -12.342 14.305 7.731 1.00 0.00 H +ATOM 199 N GLU A 13 -13.179 8.803 7.868 1.00 0.00 N +ATOM 200 CA GLU A 13 -12.728 7.423 7.516 1.00 0.00 C +ATOM 201 C GLU A 13 -13.785 6.679 6.667 1.00 0.00 C +ATOM 202 O GLU A 13 -13.510 6.006 5.664 1.00 0.00 O +ATOM 203 CB GLU A 13 -12.405 6.637 8.802 1.00 0.00 C +ATOM 204 CG GLU A 13 -11.151 6.949 9.611 1.00 0.00 C +ATOM 205 CD GLU A 13 -9.786 6.374 9.102 1.00 0.00 C +ATOM 206 OE1 GLU A 13 -9.052 5.825 9.963 1.00 0.00 O +ATOM 207 OE2 GLU A 13 -9.493 6.529 7.893 1.00 0.00 O1- +ATOM 208 H GLU A 13 -13.406 8.954 8.840 1.00 0.00 H +ATOM 209 HA GLU A 13 -11.760 7.430 7.015 1.00 0.00 H +ATOM 210 HB2 GLU A 13 -13.272 6.740 9.454 1.00 0.00 H +ATOM 211 HB3 GLU A 13 -12.196 5.608 8.511 1.00 0.00 H +ATOM 212 HG2 GLU A 13 -10.979 8.025 9.610 1.00 0.00 H +ATOM 213 HG3 GLU A 13 -11.329 6.581 10.622 1.00 0.00 H +ATOM 214 N LEU A 14 -15.044 6.823 7.110 1.00 0.00 N +ATOM 215 CA LEU A 14 -16.227 6.251 6.363 1.00 0.00 C +ATOM 216 C LEU A 14 -16.401 6.647 4.866 1.00 0.00 C +ATOM 217 O LEU A 14 -16.764 5.846 4.021 1.00 0.00 O +ATOM 218 CB LEU A 14 -17.532 6.457 7.107 1.00 0.00 C +ATOM 219 CG LEU A 14 -17.613 5.370 8.243 1.00 0.00 C +ATOM 220 CD1 LEU A 14 -18.680 5.750 9.190 1.00 0.00 C +ATOM 221 CD2 LEU A 14 -17.901 3.948 7.556 1.00 0.00 C +ATOM 222 H LEU A 14 -15.115 7.346 7.972 1.00 0.00 H +ATOM 223 HA LEU A 14 -15.932 5.209 6.241 1.00 0.00 H +ATOM 224 HB2 LEU A 14 -17.610 7.430 7.592 1.00 0.00 H +ATOM 225 HB3 LEU A 14 -18.413 6.341 6.476 1.00 0.00 H +ATOM 226 HG LEU A 14 -16.689 5.238 8.806 1.00 0.00 H +ATOM 227 HD11 LEU A 14 -19.164 6.713 9.028 1.00 0.00 H +ATOM 228 HD12 LEU A 14 -19.478 5.007 9.166 1.00 0.00 H +ATOM 229 HD13 LEU A 14 -18.371 5.579 10.221 1.00 0.00 H +ATOM 230 HD21 LEU A 14 -18.150 4.046 6.500 1.00 0.00 H +ATOM 231 HD22 LEU A 14 -16.998 3.370 7.758 1.00 0.00 H +ATOM 232 HD23 LEU A 14 -18.754 3.405 7.964 1.00 0.00 H +ATOM 233 N ALA A 15 -16.018 7.914 4.513 1.00 0.00 N +ATOM 234 CA ALA A 15 -15.995 8.564 3.159 1.00 0.00 C +ATOM 235 C ALA A 15 -14.695 8.147 2.411 1.00 0.00 C +ATOM 236 O ALA A 15 -14.713 8.097 1.195 1.00 0.00 O +ATOM 237 CB ALA A 15 -16.071 10.127 3.258 1.00 0.00 C +ATOM 238 H ALA A 15 -15.751 8.565 5.238 1.00 0.00 H +ATOM 239 HA ALA A 15 -16.792 8.274 2.474 1.00 0.00 H +ATOM 240 HB1 ALA A 15 -15.322 10.432 3.989 1.00 0.00 H +ATOM 241 HB2 ALA A 15 -15.855 10.591 2.296 1.00 0.00 H +ATOM 242 HB3 ALA A 15 -17.028 10.485 3.637 1.00 0.00 H +ATOM 243 N ILE A 16 -13.611 7.928 3.130 1.00 0.00 N +ATOM 244 CA ILE A 16 -12.401 7.266 2.540 1.00 0.00 C +ATOM 245 C ILE A 16 -12.708 5.905 1.996 1.00 0.00 C +ATOM 246 O ILE A 16 -12.318 5.667 0.846 1.00 0.00 O +ATOM 247 CB ILE A 16 -11.188 7.210 3.485 1.00 0.00 C +ATOM 248 CG1 ILE A 16 -10.629 8.611 3.890 1.00 0.00 C +ATOM 249 CG2 ILE A 16 -10.035 6.419 2.840 1.00 0.00 C +ATOM 250 CD1 ILE A 16 -9.866 8.643 5.195 1.00 0.00 C +ATOM 251 H ILE A 16 -13.591 8.096 4.126 1.00 0.00 H +ATOM 252 HA ILE A 16 -12.117 7.782 1.623 1.00 0.00 H +ATOM 253 HB ILE A 16 -11.435 6.570 4.332 1.00 0.00 H +ATOM 254 HG12 ILE A 16 -10.083 9.194 3.148 1.00 0.00 H +ATOM 255 HG13 ILE A 16 -11.500 9.217 4.142 1.00 0.00 H +ATOM 256 HG21 ILE A 16 -9.091 6.513 3.379 1.00 0.00 H +ATOM 257 HG22 ILE A 16 -10.308 5.370 2.733 1.00 0.00 H +ATOM 258 HG23 ILE A 16 -9.887 6.847 1.848 1.00 0.00 H +ATOM 259 HD11 ILE A 16 -10.363 9.221 5.974 1.00 0.00 H +ATOM 260 HD12 ILE A 16 -9.858 7.700 5.742 1.00 0.00 H +ATOM 261 HD13 ILE A 16 -8.833 8.927 4.996 1.00 0.00 H +ATOM 262 N ALA A 17 -13.329 5.085 2.844 1.00 0.00 N +ATOM 263 CA ALA A 17 -13.770 3.680 2.649 1.00 0.00 C +ATOM 264 C ALA A 17 -14.642 3.429 1.415 1.00 0.00 C +ATOM 265 O ALA A 17 -14.390 2.486 0.660 1.00 0.00 O +ATOM 266 CB ALA A 17 -14.388 3.013 3.856 1.00 0.00 C +ATOM 267 H ALA A 17 -13.556 5.455 3.756 1.00 0.00 H +ATOM 268 HA ALA A 17 -12.882 3.090 2.422 1.00 0.00 H +ATOM 269 HB1 ALA A 17 -13.774 3.330 4.699 1.00 0.00 H +ATOM 270 HB2 ALA A 17 -15.396 3.398 4.007 1.00 0.00 H +ATOM 271 HB3 ALA A 17 -14.298 1.927 3.822 1.00 0.00 H +ATOM 272 N VAL A 18 -15.590 4.398 1.119 1.00 0.00 N +ATOM 273 CA VAL A 18 -16.355 4.420 -0.149 1.00 0.00 C +ATOM 274 C VAL A 18 -15.435 4.419 -1.393 1.00 0.00 C +ATOM 275 O VAL A 18 -15.507 3.483 -2.241 1.00 0.00 O +ATOM 276 CB VAL A 18 -17.363 5.569 -0.283 1.00 0.00 C +ATOM 277 CG1 VAL A 18 -18.071 5.632 -1.678 1.00 0.00 C +ATOM 278 CG2 VAL A 18 -18.452 5.399 0.786 1.00 0.00 C +ATOM 279 H VAL A 18 -15.594 5.150 1.793 1.00 0.00 H +ATOM 280 HA VAL A 18 -16.970 3.520 -0.148 1.00 0.00 H +ATOM 281 HB VAL A 18 -16.792 6.485 -0.135 1.00 0.00 H +ATOM 282 HG11 VAL A 18 -18.766 6.468 -1.759 1.00 0.00 H +ATOM 283 HG12 VAL A 18 -17.332 5.900 -2.433 1.00 0.00 H +ATOM 284 HG13 VAL A 18 -18.545 4.659 -1.805 1.00 0.00 H +ATOM 285 HG21 VAL A 18 -18.985 6.346 0.862 1.00 0.00 H +ATOM 286 HG22 VAL A 18 -19.073 4.504 0.734 1.00 0.00 H +ATOM 287 HG23 VAL A 18 -17.938 5.326 1.744 1.00 0.00 H +ATOM 288 N LEU A 19 -14.517 5.357 -1.418 1.00 0.00 N +ATOM 289 CA LEU A 19 -13.800 5.707 -2.639 1.00 0.00 C +ATOM 290 C LEU A 19 -12.645 4.736 -2.812 1.00 0.00 C +ATOM 291 O LEU A 19 -12.261 4.337 -3.903 1.00 0.00 O +ATOM 292 CB LEU A 19 -13.245 7.197 -2.453 1.00 0.00 C +ATOM 293 CG LEU A 19 -14.191 8.371 -2.228 1.00 0.00 C +ATOM 294 CD1 LEU A 19 -13.341 9.622 -1.914 1.00 0.00 C +ATOM 295 CD2 LEU A 19 -15.353 8.502 -3.201 1.00 0.00 C +ATOM 296 H LEU A 19 -14.286 5.854 -0.570 1.00 0.00 H +ATOM 297 HA LEU A 19 -14.462 5.669 -3.504 1.00 0.00 H +ATOM 298 HB2 LEU A 19 -12.522 7.089 -1.644 1.00 0.00 H +ATOM 299 HB3 LEU A 19 -12.709 7.463 -3.365 1.00 0.00 H +ATOM 300 HG LEU A 19 -14.650 8.230 -1.250 1.00 0.00 H +ATOM 301 HD11 LEU A 19 -13.132 10.051 -2.895 1.00 0.00 H +ATOM 302 HD12 LEU A 19 -13.941 10.357 -1.377 1.00 0.00 H +ATOM 303 HD13 LEU A 19 -12.386 9.425 -1.426 1.00 0.00 H +ATOM 304 HD21 LEU A 19 -15.270 7.851 -4.072 1.00 0.00 H +ATOM 305 HD22 LEU A 19 -16.265 8.190 -2.692 1.00 0.00 H +ATOM 306 HD23 LEU A 19 -15.560 9.531 -3.495 1.00 0.00 H +ATOM 307 N ALA A 20 -11.968 4.300 -1.722 1.00 0.00 N +ATOM 308 CA ALA A 20 -10.909 3.311 -1.733 1.00 0.00 C +ATOM 309 C ALA A 20 -11.476 1.865 -2.113 1.00 0.00 C +ATOM 310 O ALA A 20 -10.784 1.135 -2.822 1.00 0.00 O +ATOM 311 CB ALA A 20 -10.281 3.253 -0.353 1.00 0.00 C +ATOM 312 H ALA A 20 -12.246 4.827 -0.907 1.00 0.00 H +ATOM 313 HA ALA A 20 -10.148 3.538 -2.480 1.00 0.00 H +ATOM 314 HB1 ALA A 20 -10.994 3.134 0.463 1.00 0.00 H +ATOM 315 HB2 ALA A 20 -9.555 2.443 -0.271 1.00 0.00 H +ATOM 316 HB3 ALA A 20 -9.765 4.145 0.000 1.00 0.00 H +ATOM 317 N ILE A 21 -12.776 1.562 -1.940 1.00 0.00 N +ATOM 318 CA ILE A 21 -13.458 0.390 -2.614 1.00 0.00 C +ATOM 319 C ILE A 21 -13.846 0.789 -4.090 1.00 0.00 C +ATOM 320 O ILE A 21 -13.390 0.142 -5.041 1.00 0.00 O +ATOM 321 CB ILE A 21 -14.821 0.013 -1.866 1.00 0.00 C +ATOM 322 CG1 ILE A 21 -14.524 -0.524 -0.448 1.00 0.00 C +ATOM 323 CG2 ILE A 21 -15.604 -1.112 -2.588 1.00 0.00 C +ATOM 324 CD1 ILE A 21 -15.815 -0.503 0.340 1.00 0.00 C +ATOM 325 H ILE A 21 -13.440 2.151 -1.457 1.00 0.00 H +ATOM 326 HA ILE A 21 -12.699 -0.391 -2.644 1.00 0.00 H +ATOM 327 HB ILE A 21 -15.563 0.810 -1.925 1.00 0.00 H +ATOM 328 HG12 ILE A 21 -14.189 -1.560 -0.507 1.00 0.00 H +ATOM 329 HG13 ILE A 21 -13.658 -0.011 -0.030 1.00 0.00 H +ATOM 330 HG21 ILE A 21 -16.412 -1.606 -2.048 1.00 0.00 H +ATOM 331 HG22 ILE A 21 -16.125 -0.689 -3.448 1.00 0.00 H +ATOM 332 HG23 ILE A 21 -14.947 -1.942 -2.843 1.00 0.00 H +ATOM 333 HD11 ILE A 21 -16.270 -1.491 0.414 1.00 0.00 H +ATOM 334 HD12 ILE A 21 -15.560 -0.330 1.385 1.00 0.00 H +ATOM 335 HD13 ILE A 21 -16.685 0.074 0.026 1.00 0.00 H +ATOM 336 N LEU A 22 -14.507 1.917 -4.257 1.00 0.00 N +ATOM 337 CA LEU A 22 -15.223 2.277 -5.549 1.00 0.00 C +ATOM 338 C LEU A 22 -14.309 2.388 -6.754 1.00 0.00 C +ATOM 339 O LEU A 22 -14.479 1.669 -7.716 1.00 0.00 O +ATOM 340 CB LEU A 22 -16.202 3.560 -5.246 1.00 0.00 C +ATOM 341 CG LEU A 22 -16.754 4.349 -6.391 1.00 0.00 C +ATOM 342 CD1 LEU A 22 -17.433 3.441 -7.404 1.00 0.00 C +ATOM 343 CD2 LEU A 22 -17.568 5.574 -5.957 1.00 0.00 C +ATOM 344 H LEU A 22 -14.587 2.526 -3.455 1.00 0.00 H +ATOM 345 HA LEU A 22 -15.939 1.476 -5.735 1.00 0.00 H +ATOM 346 HB2 LEU A 22 -17.027 3.101 -4.701 1.00 0.00 H +ATOM 347 HB3 LEU A 22 -15.727 4.299 -4.602 1.00 0.00 H +ATOM 348 HG LEU A 22 -15.910 4.775 -6.932 1.00 0.00 H +ATOM 349 HD11 LEU A 22 -18.434 3.764 -7.690 1.00 0.00 H +ATOM 350 HD12 LEU A 22 -16.884 3.247 -8.325 1.00 0.00 H +ATOM 351 HD13 LEU A 22 -17.628 2.465 -6.961 1.00 0.00 H +ATOM 352 HD21 LEU A 22 -17.610 5.533 -4.869 1.00 0.00 H +ATOM 353 HD22 LEU A 22 -16.956 6.463 -6.112 1.00 0.00 H +ATOM 354 HD23 LEU A 22 -18.541 5.559 -6.449 1.00 0.00 H +ATOM 355 N GLY A 23 -13.268 3.192 -6.611 1.00 0.00 N +ATOM 356 CA GLY A 23 -12.370 3.440 -7.740 1.00 0.00 C +ATOM 357 C GLY A 23 -11.550 2.143 -8.065 1.00 0.00 C +ATOM 358 O GLY A 23 -11.208 1.952 -9.273 1.00 0.00 O +ATOM 359 H GLY A 23 -13.050 3.594 -5.710 1.00 0.00 H +ATOM 360 HA2 GLY A 23 -13.012 3.716 -8.577 1.00 0.00 H +ATOM 361 HA3 GLY A 23 -11.660 4.253 -7.588 1.00 0.00 H +ATOM 362 N ASN A 24 -11.338 1.308 -7.081 1.00 0.00 N +ATOM 363 CA ASN A 24 -10.514 0.079 -7.126 1.00 0.00 C +ATOM 364 C ASN A 24 -11.324 -1.038 -7.661 1.00 0.00 C +ATOM 365 O ASN A 24 -10.730 -1.798 -8.354 1.00 0.00 O +ATOM 366 CB ASN A 24 -9.841 -0.183 -5.820 1.00 0.00 C +ATOM 367 CG ASN A 24 -8.667 0.817 -5.633 1.00 0.00 C +ATOM 368 ND2 ASN A 24 -8.823 1.544 -4.547 1.00 0.00 N +ATOM 369 OD1 ASN A 24 -7.789 0.960 -6.474 1.00 0.00 O +ATOM 370 H ASN A 24 -11.983 1.449 -6.316 1.00 0.00 H +ATOM 371 HA ASN A 24 -9.710 0.288 -7.831 1.00 0.00 H +ATOM 372 HB2 ASN A 24 -10.564 -0.281 -5.009 1.00 0.00 H +ATOM 373 HB3 ASN A 24 -9.250 -1.099 -5.850 1.00 0.00 H +ATOM 374 HD21 ASN A 24 -9.531 1.317 -3.864 1.00 0.00 H +ATOM 375 HD22 ASN A 24 -8.220 2.354 -4.536 1.00 0.00 H +ATOM 376 N VAL A 25 -12.693 -1.116 -7.457 1.00 0.00 N +ATOM 377 CA VAL A 25 -13.563 -2.051 -8.165 1.00 0.00 C +ATOM 378 C VAL A 25 -13.553 -1.707 -9.613 1.00 0.00 C +ATOM 379 O VAL A 25 -13.449 -2.587 -10.457 1.00 0.00 O +ATOM 380 CB VAL A 25 -14.932 -2.089 -7.517 1.00 0.00 C +ATOM 381 CG1 VAL A 25 -16.007 -2.671 -8.415 1.00 0.00 C +ATOM 382 CG2 VAL A 25 -14.786 -2.890 -6.196 1.00 0.00 C +ATOM 383 H VAL A 25 -13.224 -0.496 -6.862 1.00 0.00 H +ATOM 384 HA VAL A 25 -13.297 -3.108 -8.140 1.00 0.00 H +ATOM 385 HB VAL A 25 -15.218 -1.085 -7.203 1.00 0.00 H +ATOM 386 HG11 VAL A 25 -16.095 -2.060 -9.313 1.00 0.00 H +ATOM 387 HG12 VAL A 25 -16.044 -3.755 -8.520 1.00 0.00 H +ATOM 388 HG13 VAL A 25 -16.976 -2.475 -7.956 1.00 0.00 H +ATOM 389 HG21 VAL A 25 -15.775 -3.018 -5.754 1.00 0.00 H +ATOM 390 HG22 VAL A 25 -14.379 -3.895 -6.311 1.00 0.00 H +ATOM 391 HG23 VAL A 25 -14.149 -2.269 -5.566 1.00 0.00 H +ATOM 392 N LEU A 26 -13.595 -0.381 -9.966 1.00 0.00 N +ATOM 393 CA LEU A 26 -13.490 0.191 -11.291 1.00 0.00 C +ATOM 394 C LEU A 26 -12.169 -0.184 -12.019 1.00 0.00 C +ATOM 395 O LEU A 26 -12.308 -0.832 -13.039 1.00 0.00 O +ATOM 396 CB LEU A 26 -13.930 1.684 -11.254 1.00 0.00 C +ATOM 397 CG LEU A 26 -13.809 2.523 -12.535 1.00 0.00 C +ATOM 398 CD1 LEU A 26 -14.828 2.040 -13.548 1.00 0.00 C +ATOM 399 CD2 LEU A 26 -14.191 3.974 -12.249 1.00 0.00 C +ATOM 400 H LEU A 26 -13.378 0.235 -9.196 1.00 0.00 H +ATOM 401 HA LEU A 26 -14.238 -0.289 -11.922 1.00 0.00 H +ATOM 402 HB2 LEU A 26 -15.002 1.784 -11.082 1.00 0.00 H +ATOM 403 HB3 LEU A 26 -13.384 2.165 -10.441 1.00 0.00 H +ATOM 404 HG LEU A 26 -12.802 2.477 -12.949 1.00 0.00 H +ATOM 405 HD11 LEU A 26 -14.262 1.566 -14.350 1.00 0.00 H +ATOM 406 HD12 LEU A 26 -15.550 1.339 -13.127 1.00 0.00 H +ATOM 407 HD13 LEU A 26 -15.408 2.751 -14.137 1.00 0.00 H +ATOM 408 HD21 LEU A 26 -15.265 4.012 -12.071 1.00 0.00 H +ATOM 409 HD22 LEU A 26 -13.601 4.210 -11.363 1.00 0.00 H +ATOM 410 HD23 LEU A 26 -13.897 4.551 -13.126 1.00 0.00 H +ATOM 411 N VAL A 27 -10.993 0.126 -11.496 1.00 0.00 N +ATOM 412 CA VAL A 27 -9.655 -0.314 -12.116 1.00 0.00 C +ATOM 413 C VAL A 27 -9.512 -1.809 -12.382 1.00 0.00 C +ATOM 414 O VAL A 27 -8.982 -2.113 -13.418 1.00 0.00 O +ATOM 415 CB VAL A 27 -8.456 0.264 -11.263 1.00 0.00 C +ATOM 416 CG1 VAL A 27 -7.021 -0.241 -11.701 1.00 0.00 C +ATOM 417 CG2 VAL A 27 -8.511 1.741 -11.182 1.00 0.00 C +ATOM 418 H VAL A 27 -10.828 0.831 -10.792 1.00 0.00 H +ATOM 419 HA VAL A 27 -9.553 0.164 -13.090 1.00 0.00 H +ATOM 420 HB VAL A 27 -8.630 -0.028 -10.227 1.00 0.00 H +ATOM 421 HG11 VAL A 27 -6.762 -0.095 -12.750 1.00 0.00 H +ATOM 422 HG12 VAL A 27 -6.292 0.274 -11.076 1.00 0.00 H +ATOM 423 HG13 VAL A 27 -6.829 -1.254 -11.346 1.00 0.00 H +ATOM 424 HG21 VAL A 27 -8.028 2.244 -12.020 1.00 0.00 H +ATOM 425 HG22 VAL A 27 -9.476 2.245 -11.138 1.00 0.00 H +ATOM 426 HG23 VAL A 27 -7.884 2.114 -10.372 1.00 0.00 H +ATOM 427 N CYS A 28 -9.973 -2.654 -11.454 1.00 0.00 N +ATOM 428 CA CYS A 28 -10.024 -4.167 -11.639 1.00 0.00 C +ATOM 429 C CYS A 28 -10.988 -4.586 -12.734 1.00 0.00 C +ATOM 430 O CYS A 28 -10.498 -5.308 -13.589 1.00 0.00 O +ATOM 431 CB CYS A 28 -10.444 -4.850 -10.317 1.00 0.00 C +ATOM 432 SG CYS A 28 -9.255 -4.548 -8.964 1.00 0.00 S +ATOM 433 H CYS A 28 -10.241 -2.230 -10.578 1.00 0.00 H +ATOM 434 HA CYS A 28 -8.971 -4.389 -11.815 1.00 0.00 H +ATOM 435 HB2 CYS A 28 -11.434 -4.542 -9.981 1.00 0.00 H +ATOM 436 HB3 CYS A 28 -10.473 -5.939 -10.348 1.00 0.00 H +ATOM 437 HG CYS A 28 -10.042 -3.624 -8.405 1.00 0.00 H +ATOM 438 N TRP A 29 -12.293 -4.262 -12.621 1.00 0.00 N +ATOM 439 CA TRP A 29 -13.261 -4.414 -13.685 1.00 0.00 C +ATOM 440 C TRP A 29 -12.806 -3.873 -15.093 1.00 0.00 C +ATOM 441 O TRP A 29 -12.747 -4.732 -15.991 1.00 0.00 O +ATOM 442 CB TRP A 29 -14.655 -3.895 -13.270 1.00 0.00 C +ATOM 443 CG TRP A 29 -15.847 -4.195 -14.137 1.00 0.00 C +ATOM 444 CD1 TRP A 29 -16.078 -5.319 -14.894 1.00 0.00 C +ATOM 445 CD2 TRP A 29 -17.167 -3.470 -14.144 1.00 0.00 C +ATOM 446 CE2 TRP A 29 -18.025 -4.110 -15.129 1.00 0.00 C +ATOM 447 CE3 TRP A 29 -17.606 -2.366 -13.476 1.00 0.00 C +ATOM 448 NE1 TRP A 29 -17.361 -5.237 -15.495 1.00 0.00 N +ATOM 449 CZ2 TRP A 29 -19.260 -3.622 -15.353 1.00 0.00 C +ATOM 450 CZ3 TRP A 29 -18.904 -1.842 -13.705 1.00 0.00 C +ATOM 451 CH2 TRP A 29 -19.748 -2.494 -14.631 1.00 0.00 C +ATOM 452 H TRP A 29 -12.659 -3.700 -11.866 1.00 0.00 H +ATOM 453 HA TRP A 29 -13.269 -5.483 -13.893 1.00 0.00 H +ATOM 454 HB2 TRP A 29 -14.907 -4.432 -12.355 1.00 0.00 H +ATOM 455 HB3 TRP A 29 -14.708 -2.831 -13.038 1.00 0.00 H +ATOM 456 HD1 TRP A 29 -15.369 -6.129 -14.977 1.00 0.00 H +ATOM 457 HE1 TRP A 29 -17.736 -6.023 -16.006 1.00 0.00 H +ATOM 458 HE3 TRP A 29 -16.862 -2.012 -12.777 1.00 0.00 H +ATOM 459 HZ2 TRP A 29 -19.917 -4.166 -16.015 1.00 0.00 H +ATOM 460 HZ3 TRP A 29 -19.225 -0.930 -13.225 1.00 0.00 H +ATOM 461 HH2 TRP A 29 -20.733 -2.091 -14.818 1.00 0.00 H +ATOM 462 N ALA A 30 -12.387 -2.625 -15.176 1.00 0.00 N +ATOM 463 CA ALA A 30 -11.802 -2.040 -16.358 1.00 0.00 C +ATOM 464 C ALA A 30 -10.655 -2.878 -17.055 1.00 0.00 C +ATOM 465 O ALA A 30 -10.728 -3.110 -18.245 1.00 0.00 O +ATOM 466 CB ALA A 30 -11.248 -0.615 -16.034 1.00 0.00 C +ATOM 467 H ALA A 30 -12.285 -2.186 -14.272 1.00 0.00 H +ATOM 468 HA ALA A 30 -12.659 -2.013 -17.032 1.00 0.00 H +ATOM 469 HB1 ALA A 30 -10.969 0.022 -16.873 1.00 0.00 H +ATOM 470 HB2 ALA A 30 -12.050 -0.156 -15.455 1.00 0.00 H +ATOM 471 HB3 ALA A 30 -10.406 -0.550 -15.344 1.00 0.00 H +ATOM 472 N VAL A 31 -9.689 -3.418 -16.304 1.00 0.00 N +ATOM 473 CA VAL A 31 -8.662 -4.338 -16.868 1.00 0.00 C +ATOM 474 C VAL A 31 -9.278 -5.715 -17.160 1.00 0.00 C +ATOM 475 O VAL A 31 -8.772 -6.439 -18.032 1.00 0.00 O +ATOM 476 CB VAL A 31 -7.560 -4.567 -15.815 1.00 0.00 C +ATOM 477 CG1 VAL A 31 -6.511 -5.607 -16.286 1.00 0.00 C +ATOM 478 CG2 VAL A 31 -6.801 -3.257 -15.657 1.00 0.00 C +ATOM 479 H VAL A 31 -9.684 -3.411 -15.294 1.00 0.00 H +ATOM 480 HA VAL A 31 -8.212 -3.997 -17.800 1.00 0.00 H +ATOM 481 HB VAL A 31 -8.052 -4.691 -14.851 1.00 0.00 H +ATOM 482 HG11 VAL A 31 -6.829 -6.647 -16.214 1.00 0.00 H +ATOM 483 HG12 VAL A 31 -6.241 -5.425 -17.327 1.00 0.00 H +ATOM 484 HG13 VAL A 31 -5.644 -5.552 -15.628 1.00 0.00 H +ATOM 485 HG21 VAL A 31 -5.898 -3.085 -16.243 1.00 0.00 H +ATOM 486 HG22 VAL A 31 -7.373 -2.343 -15.815 1.00 0.00 H +ATOM 487 HG23 VAL A 31 -6.526 -3.104 -14.613 1.00 0.00 H +ATOM 488 N TRP A 32 -10.350 -6.188 -16.443 1.00 0.00 N +ATOM 489 CA TRP A 32 -11.055 -7.488 -16.710 1.00 0.00 C +ATOM 490 C TRP A 32 -11.722 -7.399 -18.101 1.00 0.00 C +ATOM 491 O TRP A 32 -11.624 -8.345 -18.883 1.00 0.00 O +ATOM 492 CB TRP A 32 -12.010 -7.945 -15.552 1.00 0.00 C +ATOM 493 CG TRP A 32 -12.943 -9.085 -15.849 1.00 0.00 C +ATOM 494 CD1 TRP A 32 -14.298 -9.018 -16.035 1.00 0.00 C +ATOM 495 CD2 TRP A 32 -12.630 -10.469 -15.851 1.00 0.00 C +ATOM 496 CE2 TRP A 32 -13.784 -11.226 -16.087 1.00 0.00 C +ATOM 497 CE3 TRP A 32 -11.533 -11.238 -15.565 1.00 0.00 C +ATOM 498 NE1 TRP A 32 -14.808 -10.279 -16.251 1.00 0.00 N +ATOM 499 CZ2 TRP A 32 -13.830 -12.622 -16.098 1.00 0.00 C +ATOM 500 CZ3 TRP A 32 -11.510 -12.631 -15.463 1.00 0.00 C +ATOM 501 CH2 TRP A 32 -12.655 -13.397 -15.829 1.00 0.00 C +ATOM 502 H TRP A 32 -10.849 -5.666 -15.737 1.00 0.00 H +ATOM 503 HA TRP A 32 -10.300 -8.273 -16.745 1.00 0.00 H +ATOM 504 HB2 TRP A 32 -11.412 -8.254 -14.694 1.00 0.00 H +ATOM 505 HB3 TRP A 32 -12.624 -7.126 -15.178 1.00 0.00 H +ATOM 506 HD1 TRP A 32 -14.821 -8.076 -16.099 1.00 0.00 H +ATOM 507 HE1 TRP A 32 -15.784 -10.433 -16.461 1.00 0.00 H +ATOM 508 HE3 TRP A 32 -10.651 -10.671 -15.305 1.00 0.00 H +ATOM 509 HZ2 TRP A 32 -14.697 -13.191 -16.401 1.00 0.00 H +ATOM 510 HZ3 TRP A 32 -10.570 -13.133 -15.289 1.00 0.00 H +ATOM 511 HH2 TRP A 32 -12.691 -14.465 -15.983 1.00 0.00 H +ATOM 512 N LEU A 33 -12.292 -6.221 -18.420 1.00 0.00 N +ATOM 513 CA LEU A 33 -13.008 -5.825 -19.612 1.00 0.00 C +ATOM 514 C LEU A 33 -12.008 -5.631 -20.751 1.00 0.00 C +ATOM 515 O LEU A 33 -12.029 -6.378 -21.723 1.00 0.00 O +ATOM 516 CB LEU A 33 -13.849 -4.599 -19.341 1.00 0.00 C +ATOM 517 CG LEU A 33 -15.121 -4.739 -18.417 1.00 0.00 C +ATOM 518 CD1 LEU A 33 -15.605 -3.305 -18.053 1.00 0.00 C +ATOM 519 CD2 LEU A 33 -16.214 -5.743 -19.017 1.00 0.00 C +ATOM 520 H LEU A 33 -12.403 -5.609 -17.624 1.00 0.00 H +ATOM 521 HA LEU A 33 -13.737 -6.595 -19.866 1.00 0.00 H +ATOM 522 HB2 LEU A 33 -13.157 -3.836 -18.984 1.00 0.00 H +ATOM 523 HB3 LEU A 33 -14.216 -4.282 -20.316 1.00 0.00 H +ATOM 524 HG LEU A 33 -14.794 -5.228 -17.499 1.00 0.00 H +ATOM 525 HD11 LEU A 33 -15.028 -2.560 -18.601 1.00 0.00 H +ATOM 526 HD12 LEU A 33 -16.660 -3.363 -18.320 1.00 0.00 H +ATOM 527 HD13 LEU A 33 -15.534 -3.008 -17.007 1.00 0.00 H +ATOM 528 HD21 LEU A 33 -15.841 -6.442 -19.766 1.00 0.00 H +ATOM 529 HD22 LEU A 33 -16.556 -6.374 -18.197 1.00 0.00 H +ATOM 530 HD23 LEU A 33 -17.118 -5.216 -19.323 1.00 0.00 H +ATOM 531 N ASN A 34 -11.133 -4.622 -20.677 1.00 0.00 N +ATOM 532 CA ASN A 34 -10.243 -4.219 -21.788 1.00 0.00 C +ATOM 533 C ASN A 34 -8.946 -5.005 -21.872 1.00 0.00 C +ATOM 534 O ASN A 34 -8.071 -4.883 -21.020 1.00 0.00 O +ATOM 535 CB ASN A 34 -9.893 -2.740 -21.712 1.00 0.00 C +ATOM 536 CG ASN A 34 -9.362 -2.075 -22.917 1.00 0.00 C +ATOM 537 ND2 ASN A 34 -9.619 -0.754 -22.989 1.00 0.00 N +ATOM 538 OD1 ASN A 34 -8.798 -2.709 -23.833 1.00 0.00 O +ATOM 539 H ASN A 34 -11.066 -4.049 -19.848 1.00 0.00 H +ATOM 540 HA ASN A 34 -10.806 -4.380 -22.707 1.00 0.00 H +ATOM 541 HB2 ASN A 34 -10.779 -2.177 -21.420 1.00 0.00 H +ATOM 542 HB3 ASN A 34 -9.198 -2.605 -20.883 1.00 0.00 H +ATOM 543 HD21 ASN A 34 -10.270 -0.408 -22.298 1.00 0.00 H +ATOM 544 HD22 ASN A 34 -9.388 -0.179 -23.786 1.00 0.00 H +ATOM 545 N SER A 35 -8.747 -5.780 -22.951 1.00 0.00 N +ATOM 546 CA SER A 35 -7.480 -6.497 -23.380 1.00 0.00 C +ATOM 547 C SER A 35 -6.293 -5.653 -23.719 1.00 0.00 C +ATOM 548 O SER A 35 -5.202 -6.102 -23.542 1.00 0.00 O +ATOM 549 CB SER A 35 -7.894 -7.413 -24.483 1.00 0.00 C +ATOM 550 OG SER A 35 -8.515 -6.613 -25.427 1.00 0.00 O +ATOM 551 H SER A 35 -9.422 -5.851 -23.699 1.00 0.00 H +ATOM 552 HA SER A 35 -7.168 -7.101 -22.528 1.00 0.00 H +ATOM 553 HB2 SER A 35 -7.005 -7.671 -25.058 1.00 0.00 H +ATOM 554 HB3 SER A 35 -8.536 -8.252 -24.213 1.00 0.00 H +ATOM 555 HG SER A 35 -7.904 -6.464 -26.152 1.00 0.00 H +ATOM 556 N ASN A 36 -6.511 -4.413 -24.110 1.00 0.00 N +ATOM 557 CA ASN A 36 -5.437 -3.466 -24.364 1.00 0.00 C +ATOM 558 C ASN A 36 -4.788 -3.100 -22.994 1.00 0.00 C +ATOM 559 O ASN A 36 -3.599 -2.805 -22.997 1.00 0.00 O +ATOM 560 CB ASN A 36 -5.933 -2.111 -25.025 1.00 0.00 C +ATOM 561 CG ASN A 36 -6.548 -2.361 -26.393 1.00 0.00 C +ATOM 562 ND2 ASN A 36 -7.649 -1.640 -26.662 1.00 0.00 N +ATOM 563 OD1 ASN A 36 -6.082 -3.175 -27.155 1.00 0.00 O +ATOM 564 H ASN A 36 -7.415 -3.987 -24.261 1.00 0.00 H +ATOM 565 HA ASN A 36 -4.625 -3.897 -24.949 1.00 0.00 H +ATOM 566 HB2 ASN A 36 -6.564 -1.609 -24.291 1.00 0.00 H +ATOM 567 HB3 ASN A 36 -5.075 -1.459 -25.187 1.00 0.00 H +ATOM 568 HD21 ASN A 36 -7.855 -0.781 -26.172 1.00 0.00 H +ATOM 569 HD22 ASN A 36 -8.206 -1.836 -27.481 1.00 0.00 H +ATOM 570 N LEU A 37 -5.473 -3.017 -21.878 1.00 0.00 N +ATOM 571 CA LEU A 37 -4.904 -2.747 -20.573 1.00 0.00 C +ATOM 572 C LEU A 37 -4.096 -4.011 -20.100 1.00 0.00 C +ATOM 573 O LEU A 37 -3.064 -3.792 -19.447 1.00 0.00 O +ATOM 574 CB LEU A 37 -5.939 -2.235 -19.548 1.00 0.00 C +ATOM 575 CG LEU A 37 -6.637 -0.861 -19.902 1.00 0.00 C +ATOM 576 CD1 LEU A 37 -7.842 -0.575 -19.017 1.00 0.00 C +ATOM 577 CD2 LEU A 37 -5.556 0.276 -20.044 1.00 0.00 C +ATOM 578 H LEU A 37 -6.453 -3.235 -21.764 1.00 0.00 H +ATOM 579 HA LEU A 37 -4.161 -1.955 -20.668 1.00 0.00 H +ATOM 580 HB2 LEU A 37 -6.652 -3.024 -19.311 1.00 0.00 H +ATOM 581 HB3 LEU A 37 -5.518 -2.004 -18.570 1.00 0.00 H +ATOM 582 HG LEU A 37 -7.107 -1.099 -20.857 1.00 0.00 H +ATOM 583 HD11 LEU A 37 -8.732 -0.716 -19.631 1.00 0.00 H +ATOM 584 HD12 LEU A 37 -7.917 -1.339 -18.243 1.00 0.00 H +ATOM 585 HD13 LEU A 37 -7.819 0.418 -18.568 1.00 0.00 H +ATOM 586 HD21 LEU A 37 -5.773 0.979 -19.239 1.00 0.00 H +ATOM 587 HD22 LEU A 37 -4.531 -0.033 -19.839 1.00 0.00 H +ATOM 588 HD23 LEU A 37 -5.574 0.747 -21.027 1.00 0.00 H +ATOM 589 N GLN A 38 -4.485 -5.274 -20.412 1.00 0.00 N +ATOM 590 CA GLN A 38 -3.882 -6.429 -19.948 1.00 0.00 C +ATOM 591 C GLN A 38 -2.428 -6.671 -20.479 1.00 0.00 C +ATOM 592 O GLN A 38 -2.351 -6.802 -21.699 1.00 0.00 O +ATOM 593 CB GLN A 38 -4.813 -7.587 -20.424 1.00 0.00 C +ATOM 594 CG GLN A 38 -6.138 -7.652 -19.649 1.00 0.00 C +ATOM 595 CD GLN A 38 -7.150 -8.671 -20.221 1.00 0.00 C +ATOM 596 NE2 GLN A 38 -8.417 -8.400 -20.033 1.00 0.00 N +ATOM 597 OE1 GLN A 38 -6.731 -9.652 -20.928 1.00 0.00 O +ATOM 598 H GLN A 38 -5.229 -5.477 -21.065 1.00 0.00 H +ATOM 599 HA GLN A 38 -3.955 -6.456 -18.860 1.00 0.00 H +ATOM 600 HB2 GLN A 38 -4.959 -7.578 -21.504 1.00 0.00 H +ATOM 601 HB3 GLN A 38 -4.223 -8.488 -20.259 1.00 0.00 H +ATOM 602 HG2 GLN A 38 -5.897 -8.062 -18.668 1.00 0.00 H +ATOM 603 HG3 GLN A 38 -6.644 -6.696 -19.513 1.00 0.00 H +ATOM 604 HE21 GLN A 38 -8.736 -7.646 -19.442 1.00 0.00 H +ATOM 605 HE22 GLN A 38 -8.988 -8.876 -20.717 1.00 0.00 H +ATOM 606 N ASN A 39 -1.436 -6.565 -19.630 1.00 0.00 N +ATOM 607 CA ASN A 39 -0.092 -7.072 -19.926 1.00 0.00 C +ATOM 608 C ASN A 39 0.392 -7.539 -18.502 1.00 0.00 C +ATOM 609 O ASN A 39 -0.200 -7.343 -17.418 1.00 0.00 O +ATOM 610 CB ASN A 39 0.687 -5.880 -20.520 1.00 0.00 C +ATOM 611 CG ASN A 39 0.997 -4.649 -19.652 1.00 0.00 C +ATOM 612 ND2 ASN A 39 1.679 -3.684 -20.249 1.00 0.00 N +ATOM 613 OD1 ASN A 39 0.764 -4.525 -18.442 1.00 0.00 O +ATOM 614 H ASN A 39 -1.694 -6.517 -18.655 1.00 0.00 H +ATOM 615 HA ASN A 39 -0.071 -7.941 -20.583 1.00 0.00 H +ATOM 616 HB2 ASN A 39 1.635 -6.239 -20.922 1.00 0.00 H +ATOM 617 HB3 ASN A 39 0.054 -5.512 -21.328 1.00 0.00 H +ATOM 618 HD21 ASN A 39 2.057 -3.795 -21.179 1.00 0.00 H +ATOM 619 HD22 ASN A 39 2.016 -2.872 -19.752 1.00 0.00 H +ATOM 620 N VAL A 40 1.527 -8.191 -18.548 1.00 0.00 N +ATOM 621 CA VAL A 40 2.101 -8.777 -17.318 1.00 0.00 C +ATOM 622 C VAL A 40 2.527 -7.740 -16.242 1.00 0.00 C +ATOM 623 O VAL A 40 2.333 -8.082 -15.056 1.00 0.00 O +ATOM 624 CB VAL A 40 3.296 -9.705 -17.645 1.00 0.00 C +ATOM 625 CG1 VAL A 40 3.809 -10.560 -16.534 1.00 0.00 C +ATOM 626 CG2 VAL A 40 2.857 -10.599 -18.716 1.00 0.00 C +ATOM 627 H VAL A 40 2.091 -8.141 -19.385 1.00 0.00 H +ATOM 628 HA VAL A 40 1.365 -9.374 -16.780 1.00 0.00 H +ATOM 629 HB VAL A 40 4.131 -9.133 -18.048 1.00 0.00 H +ATOM 630 HG11 VAL A 40 2.976 -10.921 -15.930 1.00 0.00 H +ATOM 631 HG12 VAL A 40 4.287 -11.527 -16.687 1.00 0.00 H +ATOM 632 HG13 VAL A 40 4.356 -9.976 -15.794 1.00 0.00 H +ATOM 633 HG21 VAL A 40 3.593 -11.338 -19.031 1.00 0.00 H +ATOM 634 HG22 VAL A 40 1.912 -11.089 -18.480 1.00 0.00 H +ATOM 635 HG23 VAL A 40 2.617 -10.063 -19.634 1.00 0.00 H +ATOM 636 N THR A 41 2.992 -6.546 -16.642 1.00 0.00 N +ATOM 637 CA THR A 41 3.299 -5.468 -15.730 1.00 0.00 C +ATOM 638 C THR A 41 2.142 -4.948 -14.893 1.00 0.00 C +ATOM 639 O THR A 41 2.369 -4.634 -13.779 1.00 0.00 O +ATOM 640 CB THR A 41 3.834 -4.252 -16.618 1.00 0.00 C +ATOM 641 CG2 THR A 41 4.526 -3.211 -15.684 1.00 0.00 C +ATOM 642 OG1 THR A 41 4.689 -4.833 -17.611 1.00 0.00 O +ATOM 643 H THR A 41 3.278 -6.294 -17.577 1.00 0.00 H +ATOM 644 HA THR A 41 4.052 -5.868 -15.052 1.00 0.00 H +ATOM 645 HB THR A 41 3.048 -3.627 -17.042 1.00 0.00 H +ATOM 646 HG1 THR A 41 5.502 -5.121 -17.189 1.00 0.00 H +ATOM 647 HG21 THR A 41 5.164 -2.507 -16.218 1.00 0.00 H +ATOM 648 HG22 THR A 41 3.756 -2.578 -15.242 1.00 0.00 H +ATOM 649 HG23 THR A 41 5.064 -3.609 -14.824 1.00 0.00 H +ATOM 650 N ASN A 42 0.932 -4.801 -15.491 1.00 0.00 N +ATOM 651 CA ASN A 42 -0.374 -4.360 -14.894 1.00 0.00 C +ATOM 652 C ASN A 42 -1.004 -5.500 -14.037 1.00 0.00 C +ATOM 653 O ASN A 42 -1.996 -5.127 -13.387 1.00 0.00 O +ATOM 654 CB ASN A 42 -1.339 -3.786 -15.997 1.00 0.00 C +ATOM 655 CG ASN A 42 -1.004 -2.401 -16.483 1.00 0.00 C +ATOM 656 ND2 ASN A 42 -1.373 -2.058 -17.741 1.00 0.00 N +ATOM 657 OD1 ASN A 42 -0.505 -1.535 -15.744 1.00 0.00 O +ATOM 658 H ASN A 42 0.820 -5.017 -16.471 1.00 0.00 H +ATOM 659 HA ASN A 42 -0.022 -3.525 -14.289 1.00 0.00 H +ATOM 660 HB2 ASN A 42 -1.385 -4.400 -16.897 1.00 0.00 H +ATOM 661 HB3 ASN A 42 -2.300 -3.603 -15.515 1.00 0.00 H +ATOM 662 HD21 ASN A 42 -1.927 -2.600 -18.388 1.00 0.00 H +ATOM 663 HD22 ASN A 42 -1.073 -1.184 -18.149 1.00 0.00 H +ATOM 664 N TYR A 43 -0.473 -6.769 -14.033 1.00 0.00 N +ATOM 665 CA TYR A 43 -0.986 -7.814 -13.112 1.00 0.00 C +ATOM 666 C TYR A 43 -0.729 -7.439 -11.679 1.00 0.00 C +ATOM 667 O TYR A 43 -1.479 -7.751 -10.726 1.00 0.00 O +ATOM 668 CB TYR A 43 -0.281 -9.170 -13.422 1.00 0.00 C +ATOM 669 CG TYR A 43 -0.766 -9.993 -14.591 1.00 0.00 C +ATOM 670 CD1 TYR A 43 -1.303 -9.419 -15.771 1.00 0.00 C +ATOM 671 CD2 TYR A 43 -0.510 -11.360 -14.626 1.00 0.00 C +ATOM 672 CE1 TYR A 43 -1.510 -10.191 -16.903 1.00 0.00 C +ATOM 673 CE2 TYR A 43 -0.746 -12.136 -15.729 1.00 0.00 C +ATOM 674 CZ TYR A 43 -1.236 -11.567 -16.880 1.00 0.00 C +ATOM 675 OH TYR A 43 -1.467 -12.236 -18.023 1.00 0.00 O +ATOM 676 H TYR A 43 0.313 -6.978 -14.632 1.00 0.00 H +ATOM 677 HA TYR A 43 -2.060 -7.816 -13.298 1.00 0.00 H +ATOM 678 HB2 TYR A 43 0.806 -9.189 -13.494 1.00 0.00 H +ATOM 679 HB3 TYR A 43 -0.493 -9.824 -12.576 1.00 0.00 H +ATOM 680 HD1 TYR A 43 -1.675 -8.410 -15.675 1.00 0.00 H +ATOM 681 HD2 TYR A 43 -0.074 -11.802 -13.742 1.00 0.00 H +ATOM 682 HE1 TYR A 43 -1.846 -9.750 -17.830 1.00 0.00 H +ATOM 683 HE2 TYR A 43 -0.486 -13.182 -15.665 1.00 0.00 H +ATOM 684 HH TYR A 43 -1.223 -13.165 -18.005 1.00 0.00 H +ATOM 685 N PHE A 44 0.339 -6.721 -11.441 1.00 0.00 N +ATOM 686 CA PHE A 44 0.722 -6.083 -10.174 1.00 0.00 C +ATOM 687 C PHE A 44 -0.110 -4.802 -9.773 1.00 0.00 C +ATOM 688 O PHE A 44 -0.405 -4.566 -8.585 1.00 0.00 O +ATOM 689 CB PHE A 44 2.205 -5.827 -10.174 1.00 0.00 C +ATOM 690 CG PHE A 44 2.997 -7.187 -10.273 1.00 0.00 C +ATOM 691 CD1 PHE A 44 3.275 -8.055 -9.158 1.00 0.00 C +ATOM 692 CD2 PHE A 44 3.349 -7.719 -11.525 1.00 0.00 C +ATOM 693 CE1 PHE A 44 3.873 -9.268 -9.313 1.00 0.00 C +ATOM 694 CE2 PHE A 44 4.111 -8.881 -11.676 1.00 0.00 C +ATOM 695 CZ PHE A 44 4.356 -9.657 -10.515 1.00 0.00 C +ATOM 696 H PHE A 44 1.083 -6.682 -12.123 1.00 0.00 H +ATOM 697 HA PHE A 44 0.557 -6.776 -9.349 1.00 0.00 H +ATOM 698 HB2 PHE A 44 2.546 -5.177 -10.980 1.00 0.00 H +ATOM 699 HB3 PHE A 44 2.650 -5.384 -9.282 1.00 0.00 H +ATOM 700 HD1 PHE A 44 2.977 -7.746 -8.167 1.00 0.00 H +ATOM 701 HD2 PHE A 44 3.021 -7.201 -12.415 1.00 0.00 H +ATOM 702 HE1 PHE A 44 4.000 -9.961 -8.494 1.00 0.00 H +ATOM 703 HE2 PHE A 44 4.346 -9.185 -12.685 1.00 0.00 H +ATOM 704 HZ PHE A 44 4.900 -10.576 -10.674 1.00 0.00 H +ATOM 705 N VAL A 45 -0.569 -3.987 -10.772 1.00 0.00 N +ATOM 706 CA VAL A 45 -1.546 -2.889 -10.492 1.00 0.00 C +ATOM 707 C VAL A 45 -2.882 -3.312 -10.144 1.00 0.00 C +ATOM 708 O VAL A 45 -3.448 -2.674 -9.258 1.00 0.00 O +ATOM 709 CB VAL A 45 -1.637 -1.936 -11.793 1.00 0.00 C +ATOM 710 CG1 VAL A 45 -2.817 -0.953 -11.876 1.00 0.00 C +ATOM 711 CG2 VAL A 45 -0.352 -1.042 -11.745 1.00 0.00 C +ATOM 712 H VAL A 45 -0.306 -4.086 -11.742 1.00 0.00 H +ATOM 713 HA VAL A 45 -1.066 -2.297 -9.712 1.00 0.00 H +ATOM 714 HB VAL A 45 -1.790 -2.453 -12.740 1.00 0.00 H +ATOM 715 HG11 VAL A 45 -3.710 -1.521 -12.136 1.00 0.00 H +ATOM 716 HG12 VAL A 45 -3.007 -0.427 -10.940 1.00 0.00 H +ATOM 717 HG13 VAL A 45 -2.587 -0.162 -12.589 1.00 0.00 H +ATOM 718 HG21 VAL A 45 -0.365 -0.544 -10.775 1.00 0.00 H +ATOM 719 HG22 VAL A 45 0.444 -1.747 -11.987 1.00 0.00 H +ATOM 720 HG23 VAL A 45 -0.245 -0.190 -12.416 1.00 0.00 H +ATOM 721 N VAL A 46 -3.371 -4.343 -10.806 1.00 0.00 N +ATOM 722 CA VAL A 46 -4.663 -5.037 -10.342 1.00 0.00 C +ATOM 723 C VAL A 46 -4.462 -5.639 -8.926 1.00 0.00 C +ATOM 724 O VAL A 46 -5.279 -5.392 -8.023 1.00 0.00 O +ATOM 725 CB VAL A 46 -5.178 -6.154 -11.276 1.00 0.00 C +ATOM 726 CG1 VAL A 46 -6.562 -6.755 -10.896 1.00 0.00 C +ATOM 727 CG2 VAL A 46 -5.494 -5.495 -12.677 1.00 0.00 C +ATOM 728 H VAL A 46 -2.888 -4.722 -11.609 1.00 0.00 H +ATOM 729 HA VAL A 46 -5.441 -4.303 -10.132 1.00 0.00 H +ATOM 730 HB VAL A 46 -4.404 -6.920 -11.333 1.00 0.00 H +ATOM 731 HG11 VAL A 46 -6.555 -7.442 -10.050 1.00 0.00 H +ATOM 732 HG12 VAL A 46 -7.316 -5.991 -10.705 1.00 0.00 H +ATOM 733 HG13 VAL A 46 -6.948 -7.296 -11.760 1.00 0.00 H +ATOM 734 HG21 VAL A 46 -6.502 -5.085 -12.620 1.00 0.00 H +ATOM 735 HG22 VAL A 46 -4.714 -4.805 -12.999 1.00 0.00 H +ATOM 736 HG23 VAL A 46 -5.552 -6.236 -13.474 1.00 0.00 H +ATOM 737 N SER A 47 -3.383 -6.413 -8.720 1.00 0.00 N +ATOM 738 CA SER A 47 -2.989 -7.055 -7.402 1.00 0.00 C +ATOM 739 C SER A 47 -2.936 -5.973 -6.312 1.00 0.00 C +ATOM 740 O SER A 47 -3.465 -6.236 -5.234 1.00 0.00 O +ATOM 741 CB SER A 47 -1.645 -7.857 -7.524 1.00 0.00 C +ATOM 742 OG SER A 47 -1.342 -8.538 -6.327 1.00 0.00 O +ATOM 743 H SER A 47 -2.684 -6.514 -9.442 1.00 0.00 H +ATOM 744 HA SER A 47 -3.640 -7.864 -7.070 1.00 0.00 H +ATOM 745 HB2 SER A 47 -1.760 -8.603 -8.310 1.00 0.00 H +ATOM 746 HB3 SER A 47 -0.802 -7.278 -7.903 1.00 0.00 H +ATOM 747 HG SER A 47 -0.395 -8.698 -6.324 1.00 0.00 H +ATOM 748 N LEU A 48 -2.355 -4.778 -6.541 1.00 0.00 N +ATOM 749 CA LEU A 48 -2.314 -3.625 -5.634 1.00 0.00 C +ATOM 750 C LEU A 48 -3.662 -2.841 -5.397 1.00 0.00 C +ATOM 751 O LEU A 48 -3.835 -2.268 -4.346 1.00 0.00 O +ATOM 752 CB LEU A 48 -1.181 -2.734 -6.176 1.00 0.00 C +ATOM 753 CG LEU A 48 -1.017 -1.337 -5.438 1.00 0.00 C +ATOM 754 CD1 LEU A 48 0.445 -1.031 -5.364 1.00 0.00 C +ATOM 755 CD2 LEU A 48 -1.740 -0.076 -6.093 1.00 0.00 C +ATOM 756 H LEU A 48 -1.732 -4.642 -7.325 1.00 0.00 H +ATOM 757 HA LEU A 48 -2.138 -4.015 -4.631 1.00 0.00 H +ATOM 758 HB2 LEU A 48 -0.269 -3.328 -6.117 1.00 0.00 H +ATOM 759 HB3 LEU A 48 -1.306 -2.569 -7.246 1.00 0.00 H +ATOM 760 HG LEU A 48 -1.360 -1.502 -4.416 1.00 0.00 H +ATOM 761 HD11 LEU A 48 0.543 0.018 -5.083 1.00 0.00 H +ATOM 762 HD12 LEU A 48 1.038 -1.563 -4.619 1.00 0.00 H +ATOM 763 HD13 LEU A 48 0.870 -1.019 -6.367 1.00 0.00 H +ATOM 764 HD21 LEU A 48 -2.621 0.192 -5.510 1.00 0.00 H +ATOM 765 HD22 LEU A 48 -1.062 0.772 -6.195 1.00 0.00 H +ATOM 766 HD23 LEU A 48 -2.017 -0.209 -7.138 1.00 0.00 H +ATOM 767 N ALA A 49 -4.518 -2.832 -6.414 1.00 0.00 N +ATOM 768 CA ALA A 49 -5.892 -2.211 -6.296 1.00 0.00 C +ATOM 769 C ALA A 49 -6.747 -3.090 -5.290 1.00 0.00 C +ATOM 770 O ALA A 49 -7.504 -2.506 -4.516 1.00 0.00 O +ATOM 771 CB ALA A 49 -6.578 -2.122 -7.691 1.00 0.00 C +ATOM 772 H ALA A 49 -4.329 -3.257 -7.311 1.00 0.00 H +ATOM 773 HA ALA A 49 -5.830 -1.257 -5.773 1.00 0.00 H +ATOM 774 HB1 ALA A 49 -7.069 -3.053 -7.978 1.00 0.00 H +ATOM 775 HB2 ALA A 49 -7.434 -1.456 -7.584 1.00 0.00 H +ATOM 776 HB3 ALA A 49 -5.939 -1.648 -8.436 1.00 0.00 H +ATOM 777 N ALA A 50 -6.663 -4.456 -5.428 1.00 0.00 N +ATOM 778 CA ALA A 50 -7.353 -5.463 -4.586 1.00 0.00 C +ATOM 779 C ALA A 50 -7.073 -5.268 -3.097 1.00 0.00 C +ATOM 780 O ALA A 50 -8.025 -5.210 -2.342 1.00 0.00 O +ATOM 781 CB ALA A 50 -6.930 -6.958 -4.983 1.00 0.00 C +ATOM 782 H ALA A 50 -5.994 -4.759 -6.121 1.00 0.00 H +ATOM 783 HA ALA A 50 -8.395 -5.318 -4.872 1.00 0.00 H +ATOM 784 HB1 ALA A 50 -7.720 -7.332 -5.635 1.00 0.00 H +ATOM 785 HB2 ALA A 50 -5.967 -7.116 -5.467 1.00 0.00 H +ATOM 786 HB3 ALA A 50 -6.963 -7.627 -4.123 1.00 0.00 H +ATOM 787 N ALA A 51 -5.787 -5.051 -2.720 1.00 0.00 N +ATOM 788 CA ALA A 51 -5.369 -4.729 -1.401 1.00 0.00 C +ATOM 789 C ALA A 51 -5.997 -3.415 -0.960 1.00 0.00 C +ATOM 790 O ALA A 51 -6.325 -3.348 0.228 1.00 0.00 O +ATOM 791 CB ALA A 51 -3.813 -4.655 -1.225 1.00 0.00 C +ATOM 792 H ALA A 51 -5.070 -5.038 -3.431 1.00 0.00 H +ATOM 793 HA ALA A 51 -5.778 -5.547 -0.808 1.00 0.00 H +ATOM 794 HB1 ALA A 51 -3.447 -4.256 -0.279 1.00 0.00 H +ATOM 795 HB2 ALA A 51 -3.336 -5.629 -1.328 1.00 0.00 H +ATOM 796 HB3 ALA A 51 -3.445 -3.908 -1.929 1.00 0.00 H +ATOM 797 N ASP A 52 -6.149 -2.410 -1.876 1.00 0.00 N +ATOM 798 CA ASP A 52 -6.867 -1.193 -1.631 1.00 0.00 C +ATOM 799 C ASP A 52 -8.455 -1.270 -1.329 1.00 0.00 C +ATOM 800 O ASP A 52 -8.951 -0.644 -0.423 1.00 0.00 O +ATOM 801 CB ASP A 52 -6.494 -0.077 -2.696 1.00 0.00 C +ATOM 802 CG ASP A 52 -5.076 0.446 -2.707 1.00 0.00 C +ATOM 803 OD1 ASP A 52 -4.457 0.484 -1.623 1.00 0.00 O +ATOM 804 OD2 ASP A 52 -4.506 0.718 -3.781 1.00 0.00 O1- +ATOM 805 H ASP A 52 -5.624 -2.472 -2.737 1.00 0.00 H +ATOM 806 HA ASP A 52 -6.370 -0.847 -0.725 1.00 0.00 H +ATOM 807 HB2 ASP A 52 -6.694 -0.352 -3.732 1.00 0.00 H +ATOM 808 HB3 ASP A 52 -7.196 0.738 -2.518 1.00 0.00 H +ATOM 809 N ILE A 53 -9.156 -2.236 -1.977 1.00 0.00 N +ATOM 810 CA ILE A 53 -10.544 -2.630 -1.565 1.00 0.00 C +ATOM 811 C ILE A 53 -10.658 -3.198 -0.172 1.00 0.00 C +ATOM 812 O ILE A 53 -11.573 -2.852 0.629 1.00 0.00 O +ATOM 813 CB ILE A 53 -11.125 -3.655 -2.590 1.00 0.00 C +ATOM 814 CG1 ILE A 53 -11.365 -2.960 -3.992 1.00 0.00 C +ATOM 815 CG2 ILE A 53 -12.382 -4.458 -2.218 1.00 0.00 C +ATOM 816 CD1 ILE A 53 -11.155 -3.862 -5.284 1.00 0.00 C +ATOM 817 H ILE A 53 -8.730 -2.855 -2.653 1.00 0.00 H +ATOM 818 HA ILE A 53 -11.132 -1.714 -1.513 1.00 0.00 H +ATOM 819 HB ILE A 53 -10.330 -4.378 -2.771 1.00 0.00 H +ATOM 820 HG12 ILE A 53 -12.308 -2.414 -3.964 1.00 0.00 H +ATOM 821 HG13 ILE A 53 -10.565 -2.220 -4.026 1.00 0.00 H +ATOM 822 HG21 ILE A 53 -13.242 -3.812 -2.035 1.00 0.00 H +ATOM 823 HG22 ILE A 53 -12.501 -5.196 -3.011 1.00 0.00 H +ATOM 824 HG23 ILE A 53 -12.159 -5.080 -1.352 1.00 0.00 H +ATOM 825 HD11 ILE A 53 -12.005 -3.847 -5.967 1.00 0.00 H +ATOM 826 HD12 ILE A 53 -10.297 -3.466 -5.827 1.00 0.00 H +ATOM 827 HD13 ILE A 53 -10.973 -4.855 -4.875 1.00 0.00 H +ATOM 828 N LEU A 54 -9.722 -4.079 0.198 1.00 0.00 N +ATOM 829 CA LEU A 54 -9.639 -4.775 1.521 1.00 0.00 C +ATOM 830 C LEU A 54 -9.381 -3.820 2.742 1.00 0.00 C +ATOM 831 O LEU A 54 -9.978 -4.084 3.770 1.00 0.00 O +ATOM 832 CB LEU A 54 -8.457 -5.852 1.528 1.00 0.00 C +ATOM 833 CG LEU A 54 -8.754 -6.971 0.491 1.00 0.00 C +ATOM 834 CD1 LEU A 54 -7.500 -7.709 -0.019 1.00 0.00 C +ATOM 835 CD2 LEU A 54 -9.852 -7.871 1.126 1.00 0.00 C +ATOM 836 H LEU A 54 -9.028 -4.354 -0.483 1.00 0.00 H +ATOM 837 HA LEU A 54 -10.576 -5.323 1.629 1.00 0.00 H +ATOM 838 HB2 LEU A 54 -7.549 -5.376 1.155 1.00 0.00 H +ATOM 839 HB3 LEU A 54 -8.432 -6.256 2.540 1.00 0.00 H +ATOM 840 HG LEU A 54 -9.198 -6.592 -0.430 1.00 0.00 H +ATOM 841 HD11 LEU A 54 -7.576 -8.761 0.258 1.00 0.00 H +ATOM 842 HD12 LEU A 54 -7.426 -7.760 -1.105 1.00 0.00 H +ATOM 843 HD13 LEU A 54 -6.519 -7.398 0.340 1.00 0.00 H +ATOM 844 HD21 LEU A 54 -10.701 -7.936 0.445 1.00 0.00 H +ATOM 845 HD22 LEU A 54 -9.565 -8.922 1.111 1.00 0.00 H +ATOM 846 HD23 LEU A 54 -10.343 -7.585 2.057 1.00 0.00 H +ATOM 847 N VAL A 55 -8.480 -2.792 2.445 1.00 0.00 N +ATOM 848 CA VAL A 55 -8.313 -1.568 3.237 1.00 0.00 C +ATOM 849 C VAL A 55 -9.705 -0.933 3.436 1.00 0.00 C +ATOM 850 O VAL A 55 -9.980 -0.575 4.566 1.00 0.00 O +ATOM 851 CB VAL A 55 -7.314 -0.494 2.665 1.00 0.00 C +ATOM 852 CG1 VAL A 55 -7.342 0.896 3.357 1.00 0.00 C +ATOM 853 CG2 VAL A 55 -5.868 -0.870 2.627 1.00 0.00 C +ATOM 854 H VAL A 55 -7.997 -2.771 1.558 1.00 0.00 H +ATOM 855 HA VAL A 55 -7.923 -1.797 4.229 1.00 0.00 H +ATOM 856 HB VAL A 55 -7.636 -0.274 1.648 1.00 0.00 H +ATOM 857 HG11 VAL A 55 -6.812 1.645 2.768 1.00 0.00 H +ATOM 858 HG12 VAL A 55 -8.373 1.214 3.509 1.00 0.00 H +ATOM 859 HG13 VAL A 55 -6.887 0.847 4.346 1.00 0.00 H +ATOM 860 HG21 VAL A 55 -5.721 -1.911 2.338 1.00 0.00 H +ATOM 861 HG22 VAL A 55 -5.356 -0.140 2.001 1.00 0.00 H +ATOM 862 HG23 VAL A 55 -5.375 -0.897 3.600 1.00 0.00 H +ATOM 863 N GLY A 56 -10.591 -0.810 2.491 1.00 0.00 N +ATOM 864 CA GLY A 56 -11.908 -0.146 2.579 1.00 0.00 C +ATOM 865 C GLY A 56 -12.971 -1.087 3.319 1.00 0.00 C +ATOM 866 O GLY A 56 -13.718 -0.624 4.224 1.00 0.00 O +ATOM 867 H GLY A 56 -10.217 -1.020 1.576 1.00 0.00 H +ATOM 868 HA2 GLY A 56 -11.795 0.778 3.147 1.00 0.00 H +ATOM 869 HA3 GLY A 56 -12.320 0.215 1.637 1.00 0.00 H +ATOM 870 N VAL A 57 -13.057 -2.411 3.000 1.00 0.00 N +ATOM 871 CA VAL A 57 -14.030 -3.320 3.645 1.00 0.00 C +ATOM 872 C VAL A 57 -13.691 -3.763 5.139 1.00 0.00 C +ATOM 873 O VAL A 57 -14.610 -3.897 5.976 1.00 0.00 O +ATOM 874 CB VAL A 57 -14.199 -4.644 2.843 1.00 0.00 C +ATOM 875 CG1 VAL A 57 -15.241 -5.612 3.419 1.00 0.00 C +ATOM 876 CG2 VAL A 57 -14.498 -4.435 1.285 1.00 0.00 C +ATOM 877 H VAL A 57 -12.734 -2.736 2.100 1.00 0.00 H +ATOM 878 HA VAL A 57 -14.995 -2.816 3.601 1.00 0.00 H +ATOM 879 HB VAL A 57 -13.236 -5.155 2.872 1.00 0.00 H +ATOM 880 HG11 VAL A 57 -15.431 -6.464 2.767 1.00 0.00 H +ATOM 881 HG12 VAL A 57 -14.926 -5.913 4.418 1.00 0.00 H +ATOM 882 HG13 VAL A 57 -16.235 -5.175 3.518 1.00 0.00 H +ATOM 883 HG21 VAL A 57 -15.585 -4.365 1.241 1.00 0.00 H +ATOM 884 HG22 VAL A 57 -14.174 -3.479 0.873 1.00 0.00 H +ATOM 885 HG23 VAL A 57 -14.266 -5.312 0.680 1.00 0.00 H +ATOM 886 N LEU A 58 -12.369 -3.985 5.397 1.00 0.00 N +ATOM 887 CA LEU A 58 -11.904 -4.447 6.782 1.00 0.00 C +ATOM 888 C LEU A 58 -10.964 -3.494 7.564 1.00 0.00 C +ATOM 889 O LEU A 58 -11.288 -3.172 8.690 1.00 0.00 O +ATOM 890 CB LEU A 58 -11.246 -5.801 6.617 1.00 0.00 C +ATOM 891 CG LEU A 58 -12.048 -6.911 5.951 1.00 0.00 C +ATOM 892 CD1 LEU A 58 -11.155 -8.075 5.495 1.00 0.00 C +ATOM 893 CD2 LEU A 58 -13.208 -7.407 6.886 1.00 0.00 C +ATOM 894 H LEU A 58 -11.701 -3.749 4.677 1.00 0.00 H +ATOM 895 HA LEU A 58 -12.783 -4.535 7.420 1.00 0.00 H +ATOM 896 HB2 LEU A 58 -10.244 -5.706 6.197 1.00 0.00 H +ATOM 897 HB3 LEU A 58 -10.979 -6.134 7.620 1.00 0.00 H +ATOM 898 HG LEU A 58 -12.505 -6.372 5.121 1.00 0.00 H +ATOM 899 HD11 LEU A 58 -10.966 -7.959 4.428 1.00 0.00 H +ATOM 900 HD12 LEU A 58 -10.207 -7.955 6.019 1.00 0.00 H +ATOM 901 HD13 LEU A 58 -11.452 -9.107 5.682 1.00 0.00 H +ATOM 902 HD21 LEU A 58 -13.894 -8.163 6.503 1.00 0.00 H +ATOM 903 HD22 LEU A 58 -12.892 -7.669 7.895 1.00 0.00 H +ATOM 904 HD23 LEU A 58 -13.848 -6.551 7.101 1.00 0.00 H +ATOM 905 N ALA A 59 -9.973 -2.934 6.964 1.00 0.00 N +ATOM 906 CA ALA A 59 -8.866 -2.181 7.623 1.00 0.00 C +ATOM 907 C ALA A 59 -9.377 -0.875 8.237 1.00 0.00 C +ATOM 908 O ALA A 59 -8.811 -0.420 9.222 1.00 0.00 O +ATOM 909 CB ALA A 59 -7.668 -1.976 6.684 1.00 0.00 C +ATOM 910 H ALA A 59 -9.796 -3.172 5.999 1.00 0.00 H +ATOM 911 HA ALA A 59 -8.434 -2.780 8.425 1.00 0.00 H +ATOM 912 HB1 ALA A 59 -7.664 -2.890 6.091 1.00 0.00 H +ATOM 913 HB2 ALA A 59 -7.634 -1.114 6.018 1.00 0.00 H +ATOM 914 HB3 ALA A 59 -6.718 -1.929 7.217 1.00 0.00 H +ATOM 915 N ILE A 60 -10.271 -0.211 7.544 1.00 0.00 N +ATOM 916 CA ILE A 60 -10.880 1.085 8.001 1.00 0.00 C +ATOM 917 C ILE A 60 -11.901 0.832 9.144 1.00 0.00 C +ATOM 918 O ILE A 60 -11.771 1.548 10.139 1.00 0.00 O +ATOM 919 CB ILE A 60 -11.350 2.040 6.816 1.00 0.00 C +ATOM 920 CG1 ILE A 60 -10.113 2.648 6.086 1.00 0.00 C +ATOM 921 CG2 ILE A 60 -12.236 3.122 7.378 1.00 0.00 C +ATOM 922 CD1 ILE A 60 -10.455 3.509 4.939 1.00 0.00 C +ATOM 923 H ILE A 60 -10.642 -0.619 6.697 1.00 0.00 H +ATOM 924 HA ILE A 60 -10.124 1.731 8.448 1.00 0.00 H +ATOM 925 HB ILE A 60 -11.894 1.484 6.052 1.00 0.00 H +ATOM 926 HG12 ILE A 60 -9.598 3.345 6.747 1.00 0.00 H +ATOM 927 HG13 ILE A 60 -9.423 1.830 5.877 1.00 0.00 H +ATOM 928 HG21 ILE A 60 -12.581 3.870 6.664 1.00 0.00 H +ATOM 929 HG22 ILE A 60 -13.174 2.674 7.705 1.00 0.00 H +ATOM 930 HG23 ILE A 60 -11.709 3.636 8.181 1.00 0.00 H +ATOM 931 HD11 ILE A 60 -10.361 4.540 5.279 1.00 0.00 H +ATOM 932 HD12 ILE A 60 -9.897 3.281 4.031 1.00 0.00 H +ATOM 933 HD13 ILE A 60 -11.498 3.283 4.717 1.00 0.00 H +ATOM 934 N PRO A 61 -12.815 -0.126 9.024 1.00 0.00 N +ATOM 935 CA PRO A 61 -13.513 -0.517 10.255 1.00 0.00 C +ATOM 936 C PRO A 61 -12.650 -0.967 11.507 1.00 0.00 C +ATOM 937 O PRO A 61 -12.893 -0.529 12.616 1.00 0.00 O +ATOM 938 CB PRO A 61 -14.494 -1.537 9.724 1.00 0.00 C +ATOM 939 CG PRO A 61 -14.759 -1.139 8.256 1.00 0.00 C +ATOM 940 CD PRO A 61 -13.492 -0.460 7.804 1.00 0.00 C +ATOM 941 HA PRO A 61 -14.154 0.321 10.525 1.00 0.00 H +ATOM 942 HB2 PRO A 61 -14.105 -2.554 9.673 1.00 0.00 H +ATOM 943 HB3 PRO A 61 -15.407 -1.498 10.318 1.00 0.00 H +ATOM 944 HG2 PRO A 61 -15.097 -1.998 7.677 1.00 0.00 H +ATOM 945 HG3 PRO A 61 -15.583 -0.426 8.256 1.00 0.00 H +ATOM 946 HD2 PRO A 61 -12.986 -1.175 7.156 1.00 0.00 H +ATOM 947 HD3 PRO A 61 -13.884 0.374 7.221 1.00 0.00 H +ATOM 948 N PHE A 62 -11.605 -1.748 11.294 1.00 0.00 N +ATOM 949 CA PHE A 62 -10.564 -2.112 12.301 1.00 0.00 C +ATOM 950 C PHE A 62 -10.052 -0.888 13.033 1.00 0.00 C +ATOM 951 O PHE A 62 -10.242 -0.840 14.229 1.00 0.00 O +ATOM 952 CB PHE A 62 -9.409 -2.963 11.727 1.00 0.00 C +ATOM 953 CG PHE A 62 -9.812 -4.359 11.161 1.00 0.00 C +ATOM 954 CD1 PHE A 62 -11.044 -5.009 11.388 1.00 0.00 C +ATOM 955 CD2 PHE A 62 -8.778 -5.113 10.517 1.00 0.00 C +ATOM 956 CE1 PHE A 62 -11.224 -6.309 10.907 1.00 0.00 C +ATOM 957 CE2 PHE A 62 -8.980 -6.393 10.052 1.00 0.00 C +ATOM 958 CZ PHE A 62 -10.220 -6.991 10.260 1.00 0.00 C +ATOM 959 H PHE A 62 -11.464 -2.174 10.389 1.00 0.00 H +ATOM 960 HA PHE A 62 -11.124 -2.741 12.993 1.00 0.00 H +ATOM 961 HB2 PHE A 62 -9.003 -2.435 10.864 1.00 0.00 H +ATOM 962 HB3 PHE A 62 -8.617 -3.011 12.475 1.00 0.00 H +ATOM 963 HD1 PHE A 62 -11.901 -4.582 11.888 1.00 0.00 H +ATOM 964 HD2 PHE A 62 -7.790 -4.690 10.409 1.00 0.00 H +ATOM 965 HE1 PHE A 62 -12.131 -6.880 11.042 1.00 0.00 H +ATOM 966 HE2 PHE A 62 -8.113 -6.908 9.664 1.00 0.00 H +ATOM 967 HZ PHE A 62 -10.369 -7.995 9.891 1.00 0.00 H +ATOM 968 N ALA A 63 -9.596 0.191 12.370 1.00 0.00 N +ATOM 969 CA ALA A 63 -9.051 1.467 12.937 1.00 0.00 C +ATOM 970 C ALA A 63 -10.078 2.296 13.687 1.00 0.00 C +ATOM 971 O ALA A 63 -9.729 2.908 14.668 1.00 0.00 O +ATOM 972 CB ALA A 63 -8.416 2.298 11.839 1.00 0.00 C +ATOM 973 H ALA A 63 -9.646 0.077 11.368 1.00 0.00 H +ATOM 974 HA ALA A 63 -8.210 1.144 13.552 1.00 0.00 H +ATOM 975 HB1 ALA A 63 -7.513 2.790 12.201 1.00 0.00 H +ATOM 976 HB2 ALA A 63 -8.052 1.684 11.015 1.00 0.00 H +ATOM 977 HB3 ALA A 63 -9.036 3.093 11.424 1.00 0.00 H +ATOM 978 N ILE A 64 -11.264 2.427 13.140 1.00 0.00 N +ATOM 979 CA ILE A 64 -12.504 2.869 13.796 1.00 0.00 C +ATOM 980 C ILE A 64 -12.820 2.112 15.086 1.00 0.00 C +ATOM 981 O ILE A 64 -12.986 2.797 16.098 1.00 0.00 O +ATOM 982 CB ILE A 64 -13.791 2.815 12.896 1.00 0.00 C +ATOM 983 CG1 ILE A 64 -13.658 3.888 11.768 1.00 0.00 C +ATOM 984 CG2 ILE A 64 -15.116 2.886 13.639 1.00 0.00 C +ATOM 985 CD1 ILE A 64 -14.580 3.599 10.609 1.00 0.00 C +ATOM 986 H ILE A 64 -11.372 2.023 12.220 1.00 0.00 H +ATOM 987 HA ILE A 64 -12.434 3.929 14.039 1.00 0.00 H +ATOM 988 HB ILE A 64 -13.784 1.858 12.373 1.00 0.00 H +ATOM 989 HG12 ILE A 64 -13.958 4.835 12.217 1.00 0.00 H +ATOM 990 HG13 ILE A 64 -12.620 3.917 11.438 1.00 0.00 H +ATOM 991 HG21 ILE A 64 -15.912 2.792 12.900 1.00 0.00 H +ATOM 992 HG22 ILE A 64 -15.378 2.036 14.269 1.00 0.00 H +ATOM 993 HG23 ILE A 64 -15.352 3.887 14.002 1.00 0.00 H +ATOM 994 HD11 ILE A 64 -15.172 2.684 10.615 1.00 0.00 H +ATOM 995 HD12 ILE A 64 -15.441 4.265 10.540 1.00 0.00 H +ATOM 996 HD13 ILE A 64 -13.963 3.681 9.714 1.00 0.00 H +ATOM 997 N THR A 65 -12.847 0.701 15.086 1.00 0.00 N +ATOM 998 CA THR A 65 -12.924 -0.087 16.279 1.00 0.00 C +ATOM 999 C THR A 65 -11.819 0.222 17.361 1.00 0.00 C +ATOM 1000 O THR A 65 -12.137 0.359 18.539 1.00 0.00 O +ATOM 1001 CB THR A 65 -13.059 -1.622 16.107 1.00 0.00 C +ATOM 1002 CG2 THR A 65 -13.774 -2.324 17.253 1.00 0.00 C +ATOM 1003 OG1 THR A 65 -13.724 -2.002 14.938 1.00 0.00 O +ATOM 1004 H THR A 65 -12.817 0.314 14.153 1.00 0.00 H +ATOM 1005 HA THR A 65 -13.773 0.303 16.842 1.00 0.00 H +ATOM 1006 HB THR A 65 -12.078 -2.097 16.089 1.00 0.00 H +ATOM 1007 HG1 THR A 65 -13.416 -1.414 14.244 1.00 0.00 H +ATOM 1008 HG21 THR A 65 -13.833 -3.406 17.136 1.00 0.00 H +ATOM 1009 HG22 THR A 65 -13.463 -2.046 18.260 1.00 0.00 H +ATOM 1010 HG23 THR A 65 -14.833 -2.078 17.180 1.00 0.00 H +ATOM 1011 N ILE A 66 -10.576 0.232 16.893 1.00 0.00 N +ATOM 1012 CA ILE A 66 -9.387 0.337 17.776 1.00 0.00 C +ATOM 1013 C ILE A 66 -9.207 1.773 18.357 1.00 0.00 C +ATOM 1014 O ILE A 66 -8.546 1.962 19.374 1.00 0.00 O +ATOM 1015 CB ILE A 66 -8.141 -0.248 17.104 1.00 0.00 C +ATOM 1016 CG1 ILE A 66 -7.536 -1.306 18.074 1.00 0.00 C +ATOM 1017 CG2 ILE A 66 -7.053 0.629 16.527 1.00 0.00 C +ATOM 1018 CD1 ILE A 66 -6.713 -2.365 17.271 1.00 0.00 C +ATOM 1019 H ILE A 66 -10.458 -0.061 15.934 1.00 0.00 H +ATOM 1020 HA ILE A 66 -9.652 -0.194 18.690 1.00 0.00 H +ATOM 1021 HB ILE A 66 -8.427 -0.803 16.211 1.00 0.00 H +ATOM 1022 HG12 ILE A 66 -6.837 -0.762 18.709 1.00 0.00 H +ATOM 1023 HG13 ILE A 66 -8.343 -1.802 18.613 1.00 0.00 H +ATOM 1024 HG21 ILE A 66 -6.154 0.142 16.150 1.00 0.00 H +ATOM 1025 HG22 ILE A 66 -7.549 1.362 15.892 1.00 0.00 H +ATOM 1026 HG23 ILE A 66 -6.649 1.311 17.275 1.00 0.00 H +ATOM 1027 HD11 ILE A 66 -7.081 -3.387 17.369 1.00 0.00 H +ATOM 1028 HD12 ILE A 66 -6.494 -1.982 16.274 1.00 0.00 H +ATOM 1029 HD13 ILE A 66 -5.720 -2.467 17.707 1.00 0.00 H +ATOM 1030 N SER A 67 -9.942 2.772 17.851 1.00 0.00 N +ATOM 1031 CA SER A 67 -9.921 4.093 18.474 1.00 0.00 C +ATOM 1032 C SER A 67 -10.800 4.161 19.711 1.00 0.00 C +ATOM 1033 O SER A 67 -10.819 5.213 20.390 1.00 0.00 O +ATOM 1034 CB SER A 67 -10.438 5.198 17.459 1.00 0.00 C +ATOM 1035 OG SER A 67 -11.824 5.044 17.281 1.00 0.00 O +ATOM 1036 H SER A 67 -10.408 2.591 16.974 1.00 0.00 H +ATOM 1037 HA SER A 67 -8.912 4.334 18.809 1.00 0.00 H +ATOM 1038 HB2 SER A 67 -10.219 6.161 17.920 1.00 0.00 H +ATOM 1039 HB3 SER A 67 -10.004 5.093 16.464 1.00 0.00 H +ATOM 1040 HG SER A 67 -11.970 4.201 16.844 1.00 0.00 H +ATOM 1041 N THR A 68 -11.560 3.067 20.026 1.00 0.00 N +ATOM 1042 CA THR A 68 -12.559 3.065 21.141 1.00 0.00 C +ATOM 1043 C THR A 68 -11.978 2.380 22.411 1.00 0.00 C +ATOM 1044 O THR A 68 -12.563 2.553 23.509 1.00 0.00 O +ATOM 1045 CB THR A 68 -13.995 2.374 20.790 1.00 0.00 C +ATOM 1046 CG2 THR A 68 -14.677 2.969 19.560 1.00 0.00 C +ATOM 1047 OG1 THR A 68 -13.981 0.952 20.522 1.00 0.00 O +ATOM 1048 H THR A 68 -11.458 2.258 19.431 1.00 0.00 H +ATOM 1049 HA THR A 68 -12.761 4.085 21.468 1.00 0.00 H +ATOM 1050 HB THR A 68 -14.641 2.529 21.653 1.00 0.00 H +ATOM 1051 HG1 THR A 68 -13.554 0.930 19.663 1.00 0.00 H +ATOM 1052 HG21 THR A 68 -14.579 4.054 19.524 1.00 0.00 H +ATOM 1053 HG22 THR A 68 -14.157 2.583 18.683 1.00 0.00 H +ATOM 1054 HG23 THR A 68 -15.720 2.712 19.370 1.00 0.00 H +ATOM 1055 N GLY A 69 -10.935 1.602 22.206 1.00 0.00 N +ATOM 1056 CA GLY A 69 -10.151 0.750 23.136 1.00 0.00 C +ATOM 1057 C GLY A 69 -11.040 -0.459 23.588 1.00 0.00 C +ATOM 1058 O GLY A 69 -11.216 -0.693 24.796 1.00 0.00 O +ATOM 1059 H GLY A 69 -10.662 1.575 21.234 1.00 0.00 H +ATOM 1060 HA2 GLY A 69 -9.280 0.277 22.682 1.00 0.00 H +ATOM 1061 HA3 GLY A 69 -9.888 1.206 24.090 1.00 0.00 H +ATOM 1062 N PHE A 70 -11.761 -1.142 22.627 1.00 0.00 N +ATOM 1063 CA PHE A 70 -12.824 -2.098 22.953 1.00 0.00 C +ATOM 1064 C PHE A 70 -12.339 -3.303 23.832 1.00 0.00 C +ATOM 1065 O PHE A 70 -11.148 -3.542 23.916 1.00 0.00 O +ATOM 1066 CB PHE A 70 -13.619 -2.565 21.649 1.00 0.00 C +ATOM 1067 CG PHE A 70 -12.917 -3.458 20.654 1.00 0.00 C +ATOM 1068 CD1 PHE A 70 -11.738 -2.936 20.060 1.00 0.00 C +ATOM 1069 CD2 PHE A 70 -13.293 -4.767 20.502 1.00 0.00 C +ATOM 1070 CE1 PHE A 70 -11.096 -3.814 19.206 1.00 0.00 C +ATOM 1071 CE2 PHE A 70 -12.686 -5.560 19.577 1.00 0.00 C +ATOM 1072 CZ PHE A 70 -11.533 -5.133 19.021 1.00 0.00 C +ATOM 1073 H PHE A 70 -11.676 -0.956 21.638 1.00 0.00 H +ATOM 1074 HA PHE A 70 -13.551 -1.537 23.540 1.00 0.00 H +ATOM 1075 HB2 PHE A 70 -14.587 -2.938 21.985 1.00 0.00 H +ATOM 1076 HB3 PHE A 70 -13.848 -1.630 21.138 1.00 0.00 H +ATOM 1077 HD1 PHE A 70 -11.410 -1.908 20.105 1.00 0.00 H +ATOM 1078 HD2 PHE A 70 -14.178 -5.238 20.904 1.00 0.00 H +ATOM 1079 HE1 PHE A 70 -10.233 -3.354 18.745 1.00 0.00 H +ATOM 1080 HE2 PHE A 70 -13.069 -6.558 19.422 1.00 0.00 H +ATOM 1081 HZ PHE A 70 -11.022 -5.785 18.328 1.00 0.00 H +ATOM 1082 N CYS A 71 -13.275 -3.977 24.564 1.00 0.00 N +ATOM 1083 CA CYS A 71 -13.063 -5.219 25.237 1.00 0.00 C +ATOM 1084 C CYS A 71 -12.988 -6.482 24.310 1.00 0.00 C +ATOM 1085 O CYS A 71 -13.971 -6.848 23.672 1.00 0.00 O +ATOM 1086 CB CYS A 71 -14.231 -5.348 26.301 1.00 0.00 C +ATOM 1087 SG CYS A 71 -14.551 -4.034 27.548 1.00 0.00 S +ATOM 1088 H CYS A 71 -14.221 -3.622 24.552 1.00 0.00 H +ATOM 1089 HA CYS A 71 -12.129 -5.156 25.795 1.00 0.00 H +ATOM 1090 HB2 CYS A 71 -15.209 -5.320 25.821 1.00 0.00 H +ATOM 1091 HB3 CYS A 71 -14.076 -6.260 26.878 1.00 0.00 H +ATOM 1092 N ALA A 72 -11.823 -7.178 24.329 1.00 0.00 N +ATOM 1093 CA ALA A 72 -11.500 -8.332 23.478 1.00 0.00 C +ATOM 1094 C ALA A 72 -10.369 -8.984 24.150 1.00 0.00 C +ATOM 1095 O ALA A 72 -9.733 -8.476 25.095 1.00 0.00 O +ATOM 1096 CB ALA A 72 -11.175 -7.861 22.041 1.00 0.00 C +ATOM 1097 H ALA A 72 -11.044 -6.819 24.863 1.00 0.00 H +ATOM 1098 HA ALA A 72 -12.303 -9.068 23.488 1.00 0.00 H +ATOM 1099 HB1 ALA A 72 -10.294 -8.300 21.574 1.00 0.00 H +ATOM 1100 HB2 ALA A 72 -11.928 -8.354 21.427 1.00 0.00 H +ATOM 1101 HB3 ALA A 72 -11.103 -6.778 21.939 1.00 0.00 H +ATOM 1102 N ALA A 73 -9.979 -10.153 23.658 1.00 0.00 N +ATOM 1103 CA ALA A 73 -8.822 -10.950 24.075 1.00 0.00 C +ATOM 1104 C ALA A 73 -7.599 -10.278 23.392 1.00 0.00 C +ATOM 1105 O ALA A 73 -7.786 -9.785 22.263 1.00 0.00 O +ATOM 1106 CB ALA A 73 -9.009 -12.378 23.680 1.00 0.00 C +ATOM 1107 H ALA A 73 -10.656 -10.508 22.997 1.00 0.00 H +ATOM 1108 HA ALA A 73 -8.732 -10.923 25.161 1.00 0.00 H +ATOM 1109 HB1 ALA A 73 -8.336 -13.078 24.175 1.00 0.00 H +ATOM 1110 HB2 ALA A 73 -10.039 -12.732 23.711 1.00 0.00 H +ATOM 1111 HB3 ALA A 73 -8.739 -12.452 22.627 1.00 0.00 H +ATOM 1112 N CYS A 74 -6.503 -10.294 24.094 1.00 0.00 N +ATOM 1113 CA CYS A 74 -5.215 -9.659 23.830 1.00 0.00 C +ATOM 1114 C CYS A 74 -4.699 -10.276 22.528 1.00 0.00 C +ATOM 1115 O CYS A 74 -4.400 -9.586 21.581 1.00 0.00 O +ATOM 1116 CB CYS A 74 -4.200 -9.750 25.029 1.00 0.00 C +ATOM 1117 SG CYS A 74 -2.646 -8.949 24.721 1.00 0.00 S +ATOM 1118 H CYS A 74 -6.590 -10.571 25.061 1.00 0.00 H +ATOM 1119 HA CYS A 74 -5.414 -8.592 23.731 1.00 0.00 H +ATOM 1120 HB2 CYS A 74 -4.715 -9.216 25.828 1.00 0.00 H +ATOM 1121 HB3 CYS A 74 -4.004 -10.785 25.307 1.00 0.00 H +ATOM 1122 N HIS A 75 -4.598 -11.640 22.473 1.00 0.00 N +ATOM 1123 CA HIS A 75 -4.294 -12.400 21.179 1.00 0.00 C +ATOM 1124 C HIS A 75 -5.259 -12.080 20.015 1.00 0.00 C +ATOM 1125 O HIS A 75 -4.849 -11.889 18.836 1.00 0.00 O +ATOM 1126 CB HIS A 75 -4.062 -13.940 21.362 1.00 0.00 C +ATOM 1127 CG HIS A 75 -2.808 -14.278 22.081 1.00 0.00 C +ATOM 1128 CD2 HIS A 75 -2.631 -14.804 23.335 1.00 0.00 C +ATOM 1129 ND1 HIS A 75 -1.484 -14.112 21.546 1.00 0.00 N +ATOM 1130 CE1 HIS A 75 -0.686 -14.716 22.414 1.00 0.00 C +ATOM 1131 NE2 HIS A 75 -1.273 -15.152 23.508 1.00 0.00 N +ATOM 1132 H HIS A 75 -4.896 -12.128 23.306 1.00 0.00 H +ATOM 1133 HA HIS A 75 -3.360 -11.923 20.882 1.00 0.00 H +ATOM 1134 HB2 HIS A 75 -4.845 -14.470 21.904 1.00 0.00 H +ATOM 1135 HB3 HIS A 75 -4.102 -14.501 20.428 1.00 0.00 H +ATOM 1136 HD2 HIS A 75 -3.377 -15.117 24.050 1.00 0.00 H +ATOM 1137 HE1 HIS A 75 0.366 -14.696 22.171 1.00 0.00 H +ATOM 1138 HE2 HIS A 75 -0.716 -15.503 24.274 1.00 0.00 H +ATOM 1139 N GLY A 76 -6.539 -11.844 20.390 1.00 0.00 N +ATOM 1140 CA GLY A 76 -7.602 -11.621 19.451 1.00 0.00 C +ATOM 1141 C GLY A 76 -7.602 -10.170 18.882 1.00 0.00 C +ATOM 1142 O GLY A 76 -8.099 -9.940 17.776 1.00 0.00 O +ATOM 1143 H GLY A 76 -6.708 -11.852 21.386 1.00 0.00 H +ATOM 1144 HA2 GLY A 76 -7.567 -12.369 18.658 1.00 0.00 H +ATOM 1145 HA3 GLY A 76 -8.609 -11.723 19.854 1.00 0.00 H +ATOM 1146 N CYS A 77 -6.899 -9.285 19.608 1.00 0.00 N +ATOM 1147 CA CYS A 77 -6.546 -7.927 19.177 1.00 0.00 C +ATOM 1148 C CYS A 77 -5.397 -7.887 18.131 1.00 0.00 C +ATOM 1149 O CYS A 77 -5.208 -6.889 17.442 1.00 0.00 O +ATOM 1150 CB CYS A 77 -6.116 -7.067 20.395 1.00 0.00 C +ATOM 1151 SG CYS A 77 -6.318 -5.314 20.350 1.00 0.00 S +ATOM 1152 H CYS A 77 -6.725 -9.483 20.583 1.00 0.00 H +ATOM 1153 HA CYS A 77 -7.358 -7.452 18.626 1.00 0.00 H +ATOM 1154 HB2 CYS A 77 -6.444 -7.386 21.385 1.00 0.00 H +ATOM 1155 HB3 CYS A 77 -5.041 -7.169 20.543 1.00 0.00 H +ATOM 1156 N LEU A 78 -4.701 -8.988 17.811 1.00 0.00 N +ATOM 1157 CA LEU A 78 -3.585 -8.923 16.941 1.00 0.00 C +ATOM 1158 C LEU A 78 -4.059 -8.893 15.501 1.00 0.00 C +ATOM 1159 O LEU A 78 -3.585 -8.045 14.728 1.00 0.00 O +ATOM 1160 CB LEU A 78 -2.715 -10.138 17.209 1.00 0.00 C +ATOM 1161 CG LEU A 78 -1.911 -10.255 18.455 1.00 0.00 C +ATOM 1162 CD1 LEU A 78 -1.360 -11.694 18.658 1.00 0.00 C +ATOM 1163 CD2 LEU A 78 -0.790 -9.278 18.449 1.00 0.00 C +ATOM 1164 H LEU A 78 -4.779 -9.914 18.206 1.00 0.00 H +ATOM 1165 HA LEU A 78 -3.010 -8.007 17.079 1.00 0.00 H +ATOM 1166 HB2 LEU A 78 -3.461 -10.931 17.266 1.00 0.00 H +ATOM 1167 HB3 LEU A 78 -2.035 -10.293 16.371 1.00 0.00 H +ATOM 1168 HG LEU A 78 -2.576 -10.171 19.314 1.00 0.00 H +ATOM 1169 HD11 LEU A 78 -1.794 -12.120 19.563 1.00 0.00 H +ATOM 1170 HD12 LEU A 78 -1.595 -12.262 17.758 1.00 0.00 H +ATOM 1171 HD13 LEU A 78 -0.276 -11.806 18.655 1.00 0.00 H +ATOM 1172 HD21 LEU A 78 -0.960 -8.232 18.707 1.00 0.00 H +ATOM 1173 HD22 LEU A 78 -0.104 -9.428 19.283 1.00 0.00 H +ATOM 1174 HD23 LEU A 78 -0.364 -9.194 17.450 1.00 0.00 H +ATOM 1175 N PHE A 79 -5.097 -9.548 15.188 1.00 0.00 N +ATOM 1176 CA PHE A 79 -5.778 -9.427 13.897 1.00 0.00 C +ATOM 1177 C PHE A 79 -6.350 -8.057 13.500 1.00 0.00 C +ATOM 1178 O PHE A 79 -6.218 -7.612 12.369 1.00 0.00 O +ATOM 1179 CB PHE A 79 -6.748 -10.650 13.653 1.00 0.00 C +ATOM 1180 CG PHE A 79 -7.597 -10.532 12.449 1.00 0.00 C +ATOM 1181 CD1 PHE A 79 -6.984 -10.616 11.227 1.00 0.00 C +ATOM 1182 CD2 PHE A 79 -8.982 -10.257 12.514 1.00 0.00 C +ATOM 1183 CE1 PHE A 79 -7.668 -10.568 9.979 1.00 0.00 C +ATOM 1184 CE2 PHE A 79 -9.668 -10.208 11.313 1.00 0.00 C +ATOM 1185 CZ PHE A 79 -9.036 -10.269 10.065 1.00 0.00 C +ATOM 1186 H PHE A 79 -5.474 -10.312 15.730 1.00 0.00 H +ATOM 1187 HA PHE A 79 -5.071 -9.694 13.111 1.00 0.00 H +ATOM 1188 HB2 PHE A 79 -6.232 -11.602 13.533 1.00 0.00 H +ATOM 1189 HB3 PHE A 79 -7.483 -10.806 14.443 1.00 0.00 H +ATOM 1190 HD1 PHE A 79 -5.911 -10.741 11.218 1.00 0.00 H +ATOM 1191 HD2 PHE A 79 -9.397 -10.079 13.495 1.00 0.00 H +ATOM 1192 HE1 PHE A 79 -7.102 -10.695 9.068 1.00 0.00 H +ATOM 1193 HE2 PHE A 79 -10.718 -9.967 11.238 1.00 0.00 H +ATOM 1194 HZ PHE A 79 -9.605 -10.097 9.164 1.00 0.00 H +ATOM 1195 N ILE A 80 -6.828 -7.275 14.472 1.00 0.00 N +ATOM 1196 CA ILE A 80 -7.411 -5.915 14.300 1.00 0.00 C +ATOM 1197 C ILE A 80 -6.328 -4.773 14.282 1.00 0.00 C +ATOM 1198 O ILE A 80 -6.573 -3.704 13.707 1.00 0.00 O +ATOM 1199 CB ILE A 80 -8.543 -5.633 15.410 1.00 0.00 C +ATOM 1200 CG1 ILE A 80 -9.605 -6.746 15.598 1.00 0.00 C +ATOM 1201 CG2 ILE A 80 -9.278 -4.285 15.263 1.00 0.00 C +ATOM 1202 CD1 ILE A 80 -10.297 -7.204 14.292 1.00 0.00 C +ATOM 1203 H ILE A 80 -6.998 -7.673 15.384 1.00 0.00 H +ATOM 1204 HA ILE A 80 -7.950 -6.015 13.358 1.00 0.00 H +ATOM 1205 HB ILE A 80 -8.023 -5.496 16.358 1.00 0.00 H +ATOM 1206 HG12 ILE A 80 -9.347 -7.562 16.273 1.00 0.00 H +ATOM 1207 HG13 ILE A 80 -10.382 -6.329 16.238 1.00 0.00 H +ATOM 1208 HG21 ILE A 80 -9.837 -4.179 14.333 1.00 0.00 H +ATOM 1209 HG22 ILE A 80 -9.864 -4.006 16.139 1.00 0.00 H +ATOM 1210 HG23 ILE A 80 -8.605 -3.429 15.294 1.00 0.00 H +ATOM 1211 HD11 ILE A 80 -10.927 -6.407 13.897 1.00 0.00 H +ATOM 1212 HD12 ILE A 80 -9.525 -7.480 13.573 1.00 0.00 H +ATOM 1213 HD13 ILE A 80 -11.007 -8.022 14.411 1.00 0.00 H +ATOM 1214 N ALA A 81 -5.127 -5.165 14.769 1.00 0.00 N +ATOM 1215 CA ALA A 81 -3.924 -4.415 14.605 1.00 0.00 C +ATOM 1216 C ALA A 81 -3.104 -4.809 13.369 1.00 0.00 C +ATOM 1217 O ALA A 81 -2.870 -3.904 12.566 1.00 0.00 O +ATOM 1218 CB ALA A 81 -3.011 -4.572 15.897 1.00 0.00 C +ATOM 1219 H ALA A 81 -5.229 -5.798 15.549 1.00 0.00 H +ATOM 1220 HA ALA A 81 -4.215 -3.365 14.577 1.00 0.00 H +ATOM 1221 HB1 ALA A 81 -2.808 -5.613 16.146 1.00 0.00 H +ATOM 1222 HB2 ALA A 81 -2.075 -4.093 15.611 1.00 0.00 H +ATOM 1223 HB3 ALA A 81 -3.544 -4.060 16.699 1.00 0.00 H +ATOM 1224 N CYS A 82 -2.705 -6.047 13.196 1.00 0.00 N +ATOM 1225 CA CYS A 82 -1.749 -6.580 12.251 1.00 0.00 C +ATOM 1226 C CYS A 82 -2.253 -6.530 10.748 1.00 0.00 C +ATOM 1227 O CYS A 82 -1.463 -6.318 9.865 1.00 0.00 O +ATOM 1228 CB CYS A 82 -1.276 -8.037 12.664 1.00 0.00 C +ATOM 1229 SG CYS A 82 -0.404 -7.884 14.262 1.00 0.00 S +ATOM 1230 H CYS A 82 -3.027 -6.710 13.887 1.00 0.00 H +ATOM 1231 HA CYS A 82 -0.880 -5.927 12.322 1.00 0.00 H +ATOM 1232 HB2 CYS A 82 -2.092 -8.752 12.763 1.00 0.00 H +ATOM 1233 HB3 CYS A 82 -0.564 -8.514 11.991 1.00 0.00 H +ATOM 1234 HG CYS A 82 -1.478 -7.318 14.820 1.00 0.00 H +ATOM 1235 N PHE A 83 -3.586 -6.821 10.487 1.00 0.00 N +ATOM 1236 CA PHE A 83 -4.103 -7.006 9.120 1.00 0.00 C +ATOM 1237 C PHE A 83 -3.732 -5.954 7.979 1.00 0.00 C +ATOM 1238 O PHE A 83 -3.426 -6.341 6.859 1.00 0.00 O +ATOM 1239 CB PHE A 83 -5.583 -7.356 9.026 1.00 0.00 C +ATOM 1240 CG PHE A 83 -6.120 -7.724 7.646 1.00 0.00 C +ATOM 1241 CD1 PHE A 83 -5.893 -8.999 7.148 1.00 0.00 C +ATOM 1242 CD2 PHE A 83 -6.933 -6.806 6.985 1.00 0.00 C +ATOM 1243 CE1 PHE A 83 -6.313 -9.291 5.848 1.00 0.00 C +ATOM 1244 CE2 PHE A 83 -7.430 -7.130 5.723 1.00 0.00 C +ATOM 1245 CZ PHE A 83 -7.179 -8.397 5.174 1.00 0.00 C +ATOM 1246 H PHE A 83 -4.274 -6.837 11.227 1.00 0.00 H +ATOM 1247 HA PHE A 83 -3.657 -7.943 8.787 1.00 0.00 H +ATOM 1248 HB2 PHE A 83 -5.776 -8.186 9.705 1.00 0.00 H +ATOM 1249 HB3 PHE A 83 -6.016 -6.490 9.527 1.00 0.00 H +ATOM 1250 HD1 PHE A 83 -5.229 -9.748 7.554 1.00 0.00 H +ATOM 1251 HD2 PHE A 83 -7.257 -5.832 7.321 1.00 0.00 H +ATOM 1252 HE1 PHE A 83 -6.022 -10.240 5.423 1.00 0.00 H +ATOM 1253 HE2 PHE A 83 -7.927 -6.340 5.181 1.00 0.00 H +ATOM 1254 HZ PHE A 83 -7.642 -8.740 4.262 1.00 0.00 H +ATOM 1255 N VAL A 84 -3.849 -4.616 8.276 1.00 0.00 N +ATOM 1256 CA VAL A 84 -3.431 -3.534 7.341 1.00 0.00 C +ATOM 1257 C VAL A 84 -1.964 -3.593 6.831 1.00 0.00 C +ATOM 1258 O VAL A 84 -1.699 -2.999 5.773 1.00 0.00 O +ATOM 1259 CB VAL A 84 -3.615 -2.163 7.974 1.00 0.00 C +ATOM 1260 CG1 VAL A 84 -2.643 -1.984 9.130 1.00 0.00 C +ATOM 1261 CG2 VAL A 84 -3.720 -1.044 6.980 1.00 0.00 C +ATOM 1262 H VAL A 84 -4.083 -4.368 9.227 1.00 0.00 H +ATOM 1263 HA VAL A 84 -4.021 -3.640 6.431 1.00 0.00 H +ATOM 1264 HB VAL A 84 -4.656 -2.117 8.294 1.00 0.00 H +ATOM 1265 HG11 VAL A 84 -2.804 -0.998 9.567 1.00 0.00 H +ATOM 1266 HG12 VAL A 84 -2.815 -2.604 10.010 1.00 0.00 H +ATOM 1267 HG13 VAL A 84 -1.589 -1.992 8.854 1.00 0.00 H +ATOM 1268 HG21 VAL A 84 -4.327 -1.335 6.123 1.00 0.00 H +ATOM 1269 HG22 VAL A 84 -4.119 -0.087 7.315 1.00 0.00 H +ATOM 1270 HG23 VAL A 84 -2.742 -0.889 6.523 1.00 0.00 H +ATOM 1271 N LEU A 85 -1.059 -4.229 7.553 1.00 0.00 N +ATOM 1272 CA LEU A 85 0.376 -4.383 7.260 1.00 0.00 C +ATOM 1273 C LEU A 85 0.525 -5.384 6.140 1.00 0.00 C +ATOM 1274 O LEU A 85 1.292 -5.106 5.152 1.00 0.00 O +ATOM 1275 CB LEU A 85 1.128 -4.877 8.488 1.00 0.00 C +ATOM 1276 CG LEU A 85 0.952 -4.103 9.887 1.00 0.00 C +ATOM 1277 CD1 LEU A 85 1.644 -4.862 11.049 1.00 0.00 C +ATOM 1278 CD2 LEU A 85 1.336 -2.617 9.778 1.00 0.00 C +ATOM 1279 H LEU A 85 -1.319 -4.573 8.466 1.00 0.00 H +ATOM 1280 HA LEU A 85 0.764 -3.407 6.969 1.00 0.00 H +ATOM 1281 HB2 LEU A 85 0.865 -5.932 8.577 1.00 0.00 H +ATOM 1282 HB3 LEU A 85 2.182 -4.806 8.222 1.00 0.00 H +ATOM 1283 HG LEU A 85 -0.092 -4.192 10.186 1.00 0.00 H +ATOM 1284 HD11 LEU A 85 2.624 -4.524 11.384 1.00 0.00 H +ATOM 1285 HD12 LEU A 85 1.040 -4.715 11.944 1.00 0.00 H +ATOM 1286 HD13 LEU A 85 1.620 -5.923 10.802 1.00 0.00 H +ATOM 1287 HD21 LEU A 85 2.416 -2.531 9.898 1.00 0.00 H +ATOM 1288 HD22 LEU A 85 0.996 -2.237 8.815 1.00 0.00 H +ATOM 1289 HD23 LEU A 85 0.910 -2.083 10.627 1.00 0.00 H +ATOM 1290 N VAL A 86 -0.289 -6.456 6.152 1.00 0.00 N +ATOM 1291 CA VAL A 86 -0.432 -7.382 5.016 1.00 0.00 C +ATOM 1292 C VAL A 86 -0.828 -6.555 3.754 1.00 0.00 C +ATOM 1293 O VAL A 86 -0.177 -6.740 2.723 1.00 0.00 O +ATOM 1294 CB VAL A 86 -1.426 -8.555 5.323 1.00 0.00 C +ATOM 1295 CG1 VAL A 86 -1.599 -9.528 4.123 1.00 0.00 C +ATOM 1296 CG2 VAL A 86 -1.076 -9.261 6.605 1.00 0.00 C +ATOM 1297 H VAL A 86 -0.938 -6.659 6.899 1.00 0.00 H +ATOM 1298 HA VAL A 86 0.512 -7.889 4.822 1.00 0.00 H +ATOM 1299 HB VAL A 86 -2.434 -8.193 5.523 1.00 0.00 H +ATOM 1300 HG11 VAL A 86 -2.244 -10.320 4.506 1.00 0.00 H +ATOM 1301 HG12 VAL A 86 -2.041 -9.135 3.207 1.00 0.00 H +ATOM 1302 HG13 VAL A 86 -0.642 -9.982 3.869 1.00 0.00 H +ATOM 1303 HG21 VAL A 86 -1.922 -9.827 6.994 1.00 0.00 H +ATOM 1304 HG22 VAL A 86 -0.193 -9.889 6.487 1.00 0.00 H +ATOM 1305 HG23 VAL A 86 -0.812 -8.596 7.427 1.00 0.00 H +ATOM 1306 N LEU A 87 -1.791 -5.637 3.802 1.00 0.00 N +ATOM 1307 CA LEU A 87 -2.256 -4.821 2.656 1.00 0.00 C +ATOM 1308 C LEU A 87 -1.214 -3.818 2.062 1.00 0.00 C +ATOM 1309 O LEU A 87 -0.782 -3.934 0.881 1.00 0.00 O +ATOM 1310 CB LEU A 87 -3.553 -4.242 3.115 1.00 0.00 C +ATOM 1311 CG LEU A 87 -4.569 -5.234 3.707 1.00 0.00 C +ATOM 1312 CD1 LEU A 87 -5.756 -4.489 4.180 1.00 0.00 C +ATOM 1313 CD2 LEU A 87 -4.948 -6.215 2.571 1.00 0.00 C +ATOM 1314 H LEU A 87 -2.161 -5.531 4.736 1.00 0.00 H +ATOM 1315 HA LEU A 87 -2.390 -5.446 1.772 1.00 0.00 H +ATOM 1316 HB2 LEU A 87 -3.277 -3.541 3.902 1.00 0.00 H +ATOM 1317 HB3 LEU A 87 -4.065 -3.575 2.420 1.00 0.00 H +ATOM 1318 HG LEU A 87 -4.123 -5.893 4.451 1.00 0.00 H +ATOM 1319 HD11 LEU A 87 -5.736 -4.647 5.258 1.00 0.00 H +ATOM 1320 HD12 LEU A 87 -5.766 -3.414 3.995 1.00 0.00 H +ATOM 1321 HD13 LEU A 87 -6.719 -4.917 3.900 1.00 0.00 H +ATOM 1322 HD21 LEU A 87 -5.112 -5.583 1.697 1.00 0.00 H +ATOM 1323 HD22 LEU A 87 -4.129 -6.927 2.475 1.00 0.00 H +ATOM 1324 HD23 LEU A 87 -5.880 -6.722 2.820 1.00 0.00 H +ATOM 1325 N ALA A 88 -0.637 -3.074 3.018 1.00 0.00 N +ATOM 1326 CA ALA A 88 0.491 -2.166 2.772 1.00 0.00 C +ATOM 1327 C ALA A 88 1.762 -2.848 2.219 1.00 0.00 C +ATOM 1328 O ALA A 88 2.313 -2.374 1.279 1.00 0.00 O +ATOM 1329 CB ALA A 88 0.902 -1.379 4.083 1.00 0.00 C +ATOM 1330 H ALA A 88 -0.937 -3.178 3.976 1.00 0.00 H +ATOM 1331 HA ALA A 88 0.166 -1.431 2.036 1.00 0.00 H +ATOM 1332 HB1 ALA A 88 1.328 -0.401 3.857 1.00 0.00 H +ATOM 1333 HB2 ALA A 88 -0.009 -1.170 4.643 1.00 0.00 H +ATOM 1334 HB3 ALA A 88 1.477 -2.054 4.716 1.00 0.00 H +ATOM 1335 N GLN A 89 2.373 -3.872 2.886 1.00 0.00 N +ATOM 1336 CA GLN A 89 3.417 -4.749 2.405 1.00 0.00 C +ATOM 1337 C GLN A 89 3.162 -5.427 1.111 1.00 0.00 C +ATOM 1338 O GLN A 89 4.088 -5.508 0.291 1.00 0.00 O +ATOM 1339 CB GLN A 89 3.684 -5.805 3.501 1.00 0.00 C +ATOM 1340 CG GLN A 89 5.014 -6.639 3.310 1.00 0.00 C +ATOM 1341 CD GLN A 89 6.214 -5.691 3.364 1.00 0.00 C +ATOM 1342 NE2 GLN A 89 7.084 -5.621 2.335 1.00 0.00 N +ATOM 1343 OE1 GLN A 89 6.327 -4.981 4.314 1.00 0.00 O +ATOM 1344 H GLN A 89 2.015 -4.128 3.795 1.00 0.00 H +ATOM 1345 HA GLN A 89 4.261 -4.072 2.271 1.00 0.00 H +ATOM 1346 HB2 GLN A 89 3.787 -5.390 4.504 1.00 0.00 H +ATOM 1347 HB3 GLN A 89 2.818 -6.442 3.681 1.00 0.00 H +ATOM 1348 HG2 GLN A 89 4.980 -7.238 4.220 1.00 0.00 H +ATOM 1349 HG3 GLN A 89 5.006 -7.335 2.471 1.00 0.00 H +ATOM 1350 HE21 GLN A 89 7.019 -6.134 1.467 1.00 0.00 H +ATOM 1351 HE22 GLN A 89 7.917 -5.082 2.525 1.00 0.00 H +ATOM 1352 N SER A 90 1.914 -5.914 0.903 1.00 0.00 N +ATOM 1353 CA SER A 90 1.454 -6.415 -0.413 1.00 0.00 C +ATOM 1354 C SER A 90 1.549 -5.368 -1.472 1.00 0.00 C +ATOM 1355 O SER A 90 2.038 -5.643 -2.591 1.00 0.00 O +ATOM 1356 CB SER A 90 0.093 -7.029 -0.252 1.00 0.00 C +ATOM 1357 OG SER A 90 -0.527 -7.542 -1.476 1.00 0.00 O +ATOM 1358 H SER A 90 1.287 -5.830 1.690 1.00 0.00 H +ATOM 1359 HA SER A 90 2.027 -7.249 -0.817 1.00 0.00 H +ATOM 1360 HB2 SER A 90 0.281 -7.924 0.342 1.00 0.00 H +ATOM 1361 HB3 SER A 90 -0.540 -6.320 0.282 1.00 0.00 H +ATOM 1362 HG SER A 90 -1.368 -7.919 -1.208 1.00 0.00 H +ATOM 1363 N SER A 91 1.162 -4.114 -1.167 1.00 0.00 N +ATOM 1364 CA SER A 91 1.332 -2.957 -2.032 1.00 0.00 C +ATOM 1365 C SER A 91 2.869 -2.603 -2.243 1.00 0.00 C +ATOM 1366 O SER A 91 3.233 -2.422 -3.381 1.00 0.00 O +ATOM 1367 CB SER A 91 0.560 -1.809 -1.611 1.00 0.00 C +ATOM 1368 OG SER A 91 -0.778 -2.009 -1.818 1.00 0.00 O +ATOM 1369 H SER A 91 0.775 -3.921 -0.254 1.00 0.00 H +ATOM 1370 HA SER A 91 0.926 -3.347 -2.965 1.00 0.00 H +ATOM 1371 HB2 SER A 91 0.658 -1.745 -0.527 1.00 0.00 H +ATOM 1372 HB3 SER A 91 0.926 -0.887 -2.062 1.00 0.00 H +ATOM 1373 HG SER A 91 -0.995 -2.777 -1.285 1.00 0.00 H +ATOM 1374 N ILE A 92 3.716 -2.629 -1.200 1.00 0.00 N +ATOM 1375 CA ILE A 92 5.136 -2.453 -1.354 1.00 0.00 C +ATOM 1376 C ILE A 92 5.809 -3.441 -2.378 1.00 0.00 C +ATOM 1377 O ILE A 92 6.433 -2.949 -3.306 1.00 0.00 O +ATOM 1378 CB ILE A 92 5.899 -2.520 0.008 1.00 0.00 C +ATOM 1379 CG1 ILE A 92 5.426 -1.266 0.931 1.00 0.00 C +ATOM 1380 CG2 ILE A 92 7.481 -2.549 -0.159 1.00 0.00 C +ATOM 1381 CD1 ILE A 92 5.662 -1.657 2.440 1.00 0.00 C +ATOM 1382 H ILE A 92 3.397 -2.776 -0.252 1.00 0.00 H +ATOM 1383 HA ILE A 92 5.236 -1.470 -1.814 1.00 0.00 H +ATOM 1384 HB ILE A 92 5.568 -3.426 0.517 1.00 0.00 H +ATOM 1385 HG12 ILE A 92 5.949 -0.362 0.618 1.00 0.00 H +ATOM 1386 HG13 ILE A 92 4.357 -1.087 0.819 1.00 0.00 H +ATOM 1387 HG21 ILE A 92 7.945 -2.595 0.826 1.00 0.00 H +ATOM 1388 HG22 ILE A 92 7.782 -3.494 -0.611 1.00 0.00 H +ATOM 1389 HG23 ILE A 92 7.856 -1.739 -0.785 1.00 0.00 H +ATOM 1390 HD11 ILE A 92 6.007 -2.671 2.638 1.00 0.00 H +ATOM 1391 HD12 ILE A 92 6.401 -0.995 2.892 1.00 0.00 H +ATOM 1392 HD13 ILE A 92 4.740 -1.515 3.004 1.00 0.00 H +ATOM 1393 N PHE A 93 5.585 -4.718 -2.272 1.00 0.00 N +ATOM 1394 CA PHE A 93 5.947 -5.823 -3.144 1.00 0.00 C +ATOM 1395 C PHE A 93 5.392 -5.724 -4.542 1.00 0.00 C +ATOM 1396 O PHE A 93 6.143 -5.969 -5.499 1.00 0.00 O +ATOM 1397 CB PHE A 93 5.495 -7.250 -2.542 1.00 0.00 C +ATOM 1398 CG PHE A 93 6.186 -7.533 -1.195 1.00 0.00 C +ATOM 1399 CD1 PHE A 93 7.506 -7.087 -0.897 1.00 0.00 C +ATOM 1400 CD2 PHE A 93 5.582 -8.606 -0.526 1.00 0.00 C +ATOM 1401 CE1 PHE A 93 8.088 -7.529 0.250 1.00 0.00 C +ATOM 1402 CE2 PHE A 93 6.298 -9.091 0.610 1.00 0.00 C +ATOM 1403 CZ PHE A 93 7.504 -8.543 1.003 1.00 0.00 C +ATOM 1404 H PHE A 93 4.939 -5.068 -1.579 1.00 0.00 H +ATOM 1405 HA PHE A 93 7.029 -5.858 -3.276 1.00 0.00 H +ATOM 1406 HB2 PHE A 93 4.444 -7.210 -2.257 1.00 0.00 H +ATOM 1407 HB3 PHE A 93 5.634 -8.085 -3.229 1.00 0.00 H +ATOM 1408 HD1 PHE A 93 8.044 -6.291 -1.392 1.00 0.00 H +ATOM 1409 HD2 PHE A 93 4.633 -9.054 -0.779 1.00 0.00 H +ATOM 1410 HE1 PHE A 93 9.036 -7.151 0.605 1.00 0.00 H +ATOM 1411 HE2 PHE A 93 5.766 -9.697 1.329 1.00 0.00 H +ATOM 1412 HZ PHE A 93 7.882 -8.756 1.992 1.00 0.00 H +ATOM 1413 N SER A 94 4.144 -5.347 -4.671 1.00 0.00 N +ATOM 1414 CA SER A 94 3.526 -5.013 -5.950 1.00 0.00 C +ATOM 1415 C SER A 94 4.221 -3.817 -6.649 1.00 0.00 C +ATOM 1416 O SER A 94 4.612 -3.986 -7.846 1.00 0.00 O +ATOM 1417 CB SER A 94 1.996 -4.850 -5.708 1.00 0.00 C +ATOM 1418 OG SER A 94 1.378 -6.053 -5.468 1.00 0.00 O +ATOM 1419 H SER A 94 3.478 -5.505 -3.929 1.00 0.00 H +ATOM 1420 HA SER A 94 3.741 -5.907 -6.536 1.00 0.00 H +ATOM 1421 HB2 SER A 94 1.777 -4.145 -4.907 1.00 0.00 H +ATOM 1422 HB3 SER A 94 1.489 -4.488 -6.603 1.00 0.00 H +ATOM 1423 HG SER A 94 0.868 -5.915 -4.666 1.00 0.00 H +ATOM 1424 N LEU A 95 4.395 -2.677 -5.936 1.00 0.00 N +ATOM 1425 CA LEU A 95 5.231 -1.600 -6.459 1.00 0.00 C +ATOM 1426 C LEU A 95 6.667 -1.999 -6.908 1.00 0.00 C +ATOM 1427 O LEU A 95 7.243 -1.610 -7.926 1.00 0.00 O +ATOM 1428 CB LEU A 95 5.242 -0.553 -5.367 1.00 0.00 C +ATOM 1429 CG LEU A 95 4.018 0.367 -5.030 1.00 0.00 C +ATOM 1430 CD1 LEU A 95 4.491 1.335 -3.925 1.00 0.00 C +ATOM 1431 CD2 LEU A 95 3.469 1.158 -6.236 1.00 0.00 C +ATOM 1432 H LEU A 95 4.218 -2.731 -4.943 1.00 0.00 H +ATOM 1433 HA LEU A 95 4.731 -1.339 -7.391 1.00 0.00 H +ATOM 1434 HB2 LEU A 95 5.619 -1.046 -4.471 1.00 0.00 H +ATOM 1435 HB3 LEU A 95 5.979 0.212 -5.609 1.00 0.00 H +ATOM 1436 HG LEU A 95 3.210 -0.172 -4.535 1.00 0.00 H +ATOM 1437 HD11 LEU A 95 4.625 0.823 -2.973 1.00 0.00 H +ATOM 1438 HD12 LEU A 95 5.424 1.828 -4.201 1.00 0.00 H +ATOM 1439 HD13 LEU A 95 3.821 2.170 -3.720 1.00 0.00 H +ATOM 1440 HD21 LEU A 95 4.098 1.034 -7.117 1.00 0.00 H +ATOM 1441 HD22 LEU A 95 2.442 0.939 -6.528 1.00 0.00 H +ATOM 1442 HD23 LEU A 95 3.483 2.223 -6.004 1.00 0.00 H +ATOM 1443 N LEU A 96 7.276 -2.779 -5.994 1.00 0.00 N +ATOM 1444 CA LEU A 96 8.644 -3.387 -6.160 1.00 0.00 C +ATOM 1445 C LEU A 96 8.687 -4.235 -7.487 1.00 0.00 C +ATOM 1446 O LEU A 96 9.612 -4.161 -8.279 1.00 0.00 O +ATOM 1447 CB LEU A 96 9.168 -4.076 -4.834 1.00 0.00 C +ATOM 1448 CG LEU A 96 10.564 -4.591 -4.904 1.00 0.00 C +ATOM 1449 CD1 LEU A 96 11.627 -3.469 -4.911 1.00 0.00 C +ATOM 1450 CD2 LEU A 96 10.863 -5.554 -3.737 1.00 0.00 C +ATOM 1451 H LEU A 96 6.844 -3.004 -5.109 1.00 0.00 H +ATOM 1452 HA LEU A 96 9.285 -2.544 -6.416 1.00 0.00 H +ATOM 1453 HB2 LEU A 96 8.997 -3.481 -3.937 1.00 0.00 H +ATOM 1454 HB3 LEU A 96 8.492 -4.931 -4.812 1.00 0.00 H +ATOM 1455 HG LEU A 96 10.744 -5.143 -5.827 1.00 0.00 H +ATOM 1456 HD11 LEU A 96 11.746 -2.894 -3.992 1.00 0.00 H +ATOM 1457 HD12 LEU A 96 12.658 -3.757 -5.116 1.00 0.00 H +ATOM 1458 HD13 LEU A 96 11.428 -2.628 -5.575 1.00 0.00 H +ATOM 1459 HD21 LEU A 96 10.427 -6.528 -3.958 1.00 0.00 H +ATOM 1460 HD22 LEU A 96 11.904 -5.822 -3.557 1.00 0.00 H +ATOM 1461 HD23 LEU A 96 10.452 -5.215 -2.786 1.00 0.00 H +ATOM 1462 N ALA A 97 7.715 -5.168 -7.682 1.00 0.00 N +ATOM 1463 CA ALA A 97 7.528 -6.032 -8.881 1.00 0.00 C +ATOM 1464 C ALA A 97 7.369 -5.259 -10.188 1.00 0.00 C +ATOM 1465 O ALA A 97 7.693 -5.758 -11.267 1.00 0.00 O +ATOM 1466 CB ALA A 97 6.291 -6.882 -8.668 1.00 0.00 C +ATOM 1467 H ALA A 97 6.880 -5.164 -7.113 1.00 0.00 H +ATOM 1468 HA ALA A 97 8.412 -6.670 -8.865 1.00 0.00 H +ATOM 1469 HB1 ALA A 97 6.393 -7.609 -9.474 1.00 0.00 H +ATOM 1470 HB2 ALA A 97 6.404 -7.476 -7.761 1.00 0.00 H +ATOM 1471 HB3 ALA A 97 5.332 -6.367 -8.729 1.00 0.00 H +ATOM 1472 N ILE A 98 6.965 -4.000 -10.125 1.00 0.00 N +ATOM 1473 CA ILE A 98 6.821 -3.191 -11.344 1.00 0.00 C +ATOM 1474 C ILE A 98 8.164 -2.604 -11.779 1.00 0.00 C +ATOM 1475 O ILE A 98 8.633 -2.832 -12.920 1.00 0.00 O +ATOM 1476 CB ILE A 98 5.743 -2.052 -11.285 1.00 0.00 C +ATOM 1477 CG1 ILE A 98 4.362 -2.747 -11.204 1.00 0.00 C +ATOM 1478 CG2 ILE A 98 5.674 -1.165 -12.489 1.00 0.00 C +ATOM 1479 CD1 ILE A 98 3.379 -1.845 -10.418 1.00 0.00 C +ATOM 1480 H ILE A 98 6.812 -3.556 -9.231 1.00 0.00 H +ATOM 1481 HA ILE A 98 6.600 -3.907 -12.135 1.00 0.00 H +ATOM 1482 HB ILE A 98 5.922 -1.437 -10.402 1.00 0.00 H +ATOM 1483 HG12 ILE A 98 4.022 -2.952 -12.219 1.00 0.00 H +ATOM 1484 HG13 ILE A 98 4.376 -3.730 -10.733 1.00 0.00 H +ATOM 1485 HG21 ILE A 98 6.619 -0.718 -12.796 1.00 0.00 H +ATOM 1486 HG22 ILE A 98 5.521 -1.699 -13.427 1.00 0.00 H +ATOM 1487 HG23 ILE A 98 4.905 -0.397 -12.414 1.00 0.00 H +ATOM 1488 HD11 ILE A 98 3.437 -0.765 -10.551 1.00 0.00 H +ATOM 1489 HD12 ILE A 98 2.354 -2.184 -10.564 1.00 0.00 H +ATOM 1490 HD13 ILE A 98 3.528 -2.065 -9.361 1.00 0.00 H +ATOM 1491 N ALA A 99 8.937 -2.154 -10.831 1.00 0.00 N +ATOM 1492 CA ALA A 99 10.296 -1.700 -10.990 1.00 0.00 C +ATOM 1493 C ALA A 99 11.271 -2.789 -11.325 1.00 0.00 C +ATOM 1494 O ALA A 99 12.257 -2.558 -12.038 1.00 0.00 O +ATOM 1495 CB ALA A 99 10.656 -0.999 -9.707 1.00 0.00 C +ATOM 1496 H ALA A 99 8.520 -1.786 -9.987 1.00 0.00 H +ATOM 1497 HA ALA A 99 10.327 -1.004 -11.828 1.00 0.00 H +ATOM 1498 HB1 ALA A 99 10.892 -1.630 -8.850 1.00 0.00 H +ATOM 1499 HB2 ALA A 99 11.520 -0.355 -9.874 1.00 0.00 H +ATOM 1500 HB3 ALA A 99 9.967 -0.231 -9.356 1.00 0.00 H +ATOM 1501 N ILE A 100 10.996 -4.015 -10.865 1.00 0.00 N +ATOM 1502 CA ILE A 100 11.633 -5.249 -11.430 1.00 0.00 C +ATOM 1503 C ILE A 100 11.248 -5.577 -12.893 1.00 0.00 C +ATOM 1504 O ILE A 100 12.179 -5.615 -13.676 1.00 0.00 O +ATOM 1505 CB ILE A 100 11.448 -6.470 -10.472 1.00 0.00 C +ATOM 1506 CG1 ILE A 100 12.284 -6.443 -9.125 1.00 0.00 C +ATOM 1507 CG2 ILE A 100 11.899 -7.771 -11.078 1.00 0.00 C +ATOM 1508 CD1 ILE A 100 11.514 -7.033 -7.903 1.00 0.00 C +ATOM 1509 H ILE A 100 10.244 -4.129 -10.200 1.00 0.00 H +ATOM 1510 HA ILE A 100 12.715 -5.131 -11.495 1.00 0.00 H +ATOM 1511 HB ILE A 100 10.434 -6.760 -10.199 1.00 0.00 H +ATOM 1512 HG12 ILE A 100 13.237 -6.971 -9.160 1.00 0.00 H +ATOM 1513 HG13 ILE A 100 12.498 -5.386 -8.966 1.00 0.00 H +ATOM 1514 HG21 ILE A 100 11.427 -8.073 -12.012 1.00 0.00 H +ATOM 1515 HG22 ILE A 100 12.935 -7.657 -11.399 1.00 0.00 H +ATOM 1516 HG23 ILE A 100 11.845 -8.598 -10.370 1.00 0.00 H +ATOM 1517 HD11 ILE A 100 12.173 -7.120 -7.039 1.00 0.00 H +ATOM 1518 HD12 ILE A 100 10.718 -6.313 -7.714 1.00 0.00 H +ATOM 1519 HD13 ILE A 100 10.931 -7.953 -7.948 1.00 0.00 H +ATOM 1520 N ASP A 101 9.933 -5.624 -13.212 1.00 0.00 N +ATOM 1521 CA ASP A 101 9.401 -5.750 -14.576 1.00 0.00 C +ATOM 1522 C ASP A 101 10.115 -4.844 -15.578 1.00 0.00 C +ATOM 1523 O ASP A 101 10.676 -5.286 -16.536 1.00 0.00 O +ATOM 1524 CB ASP A 101 7.805 -5.629 -14.631 1.00 0.00 C +ATOM 1525 CG ASP A 101 7.243 -5.788 -16.035 1.00 0.00 C +ATOM 1526 OD1 ASP A 101 6.650 -6.859 -16.328 1.00 0.00 O +ATOM 1527 OD2 ASP A 101 7.327 -4.819 -16.871 1.00 0.00 O1- +ATOM 1528 H ASP A 101 9.248 -5.681 -12.471 1.00 0.00 H +ATOM 1529 HA ASP A 101 9.748 -6.763 -14.781 1.00 0.00 H +ATOM 1530 HB2 ASP A 101 7.240 -6.339 -14.026 1.00 0.00 H +ATOM 1531 HB3 ASP A 101 7.418 -4.674 -14.274 1.00 0.00 H +ATOM 1532 N ARG A 102 9.973 -3.544 -15.260 1.00 0.00 N +ATOM 1533 CA ARG A 102 10.454 -2.437 -16.102 1.00 0.00 C +ATOM 1534 C ARG A 102 12.010 -2.448 -16.257 1.00 0.00 C +ATOM 1535 O ARG A 102 12.460 -2.036 -17.385 1.00 0.00 O +ATOM 1536 CB ARG A 102 9.888 -1.064 -15.596 1.00 0.00 C +ATOM 1537 CG ARG A 102 8.376 -0.957 -15.459 1.00 0.00 C +ATOM 1538 CD ARG A 102 7.620 -0.913 -16.768 1.00 0.00 C +ATOM 1539 NE ARG A 102 7.693 -2.220 -17.546 1.00 0.00 N +ATOM 1540 CZ ARG A 102 7.828 -2.398 -18.877 1.00 0.00 C +ATOM 1541 NH1 ARG A 102 8.035 -1.362 -19.696 1.00 0.00 N1+ +ATOM 1542 NH2 ARG A 102 7.588 -3.640 -19.438 1.00 0.00 N1+ +ATOM 1543 H ARG A 102 9.398 -3.270 -14.477 1.00 0.00 H +ATOM 1544 HA ARG A 102 10.120 -2.550 -17.134 1.00 0.00 H +ATOM 1545 HB2 ARG A 102 10.205 -0.876 -14.570 1.00 0.00 H +ATOM 1546 HB3 ARG A 102 10.234 -0.239 -16.219 1.00 0.00 H +ATOM 1547 HG2 ARG A 102 7.943 -1.724 -14.817 1.00 0.00 H +ATOM 1548 HG3 ARG A 102 8.086 -0.008 -15.009 1.00 0.00 H +ATOM 1549 HD2 ARG A 102 6.572 -0.637 -16.653 1.00 0.00 H +ATOM 1550 HD3 ARG A 102 7.985 -0.060 -17.341 1.00 0.00 H +ATOM 1551 HE ARG A 102 7.601 -3.088 -17.039 1.00 0.00 H +ATOM 1552 HH11 ARG A 102 8.237 -0.446 -19.321 1.00 0.00 H +ATOM 1553 HH12 ARG A 102 8.152 -1.409 -20.698 1.00 0.00 H +ATOM 1554 HH21 ARG A 102 7.398 -4.384 -18.783 1.00 0.00 H +ATOM 1555 HH22 ARG A 102 7.576 -3.823 -20.431 1.00 0.00 H +ATOM 1556 N TYR A 103 12.730 -2.897 -15.219 1.00 0.00 N +ATOM 1557 CA TYR A 103 14.219 -3.188 -15.236 1.00 0.00 C +ATOM 1558 C TYR A 103 14.664 -4.315 -16.183 1.00 0.00 C +ATOM 1559 O TYR A 103 15.634 -4.131 -16.927 1.00 0.00 O +ATOM 1560 CB TYR A 103 14.798 -3.298 -13.834 1.00 0.00 C +ATOM 1561 CG TYR A 103 16.315 -3.403 -13.724 1.00 0.00 C +ATOM 1562 CD1 TYR A 103 17.158 -2.255 -13.860 1.00 0.00 C +ATOM 1563 CD2 TYR A 103 16.893 -4.661 -13.375 1.00 0.00 C +ATOM 1564 CE1 TYR A 103 18.557 -2.477 -13.787 1.00 0.00 C +ATOM 1565 CE2 TYR A 103 18.264 -4.823 -13.199 1.00 0.00 C +ATOM 1566 CZ TYR A 103 19.112 -3.732 -13.448 1.00 0.00 C +ATOM 1567 OH TYR A 103 20.470 -3.889 -13.478 1.00 0.00 O +ATOM 1568 H TYR A 103 12.211 -3.165 -14.395 1.00 0.00 H +ATOM 1569 HA TYR A 103 14.711 -2.325 -15.685 1.00 0.00 H +ATOM 1570 HB2 TYR A 103 14.448 -2.416 -13.299 1.00 0.00 H +ATOM 1571 HB3 TYR A 103 14.280 -4.095 -13.301 1.00 0.00 H +ATOM 1572 HD1 TYR A 103 16.613 -1.396 -14.222 1.00 0.00 H +ATOM 1573 HD2 TYR A 103 16.297 -5.542 -13.187 1.00 0.00 H +ATOM 1574 HE1 TYR A 103 19.273 -1.670 -13.747 1.00 0.00 H +ATOM 1575 HE2 TYR A 103 18.572 -5.852 -13.082 1.00 0.00 H +ATOM 1576 HH TYR A 103 20.736 -4.779 -13.237 1.00 0.00 H +ATOM 1577 N ILE A 104 13.954 -5.483 -16.163 1.00 0.00 N +ATOM 1578 CA ILE A 104 14.303 -6.540 -17.150 1.00 0.00 C +ATOM 1579 C ILE A 104 13.749 -6.057 -18.553 1.00 0.00 C +ATOM 1580 O ILE A 104 14.321 -6.401 -19.556 1.00 0.00 O +ATOM 1581 CB ILE A 104 13.550 -7.911 -16.742 1.00 0.00 C +ATOM 1582 CG1 ILE A 104 13.825 -8.384 -15.280 1.00 0.00 C +ATOM 1583 CG2 ILE A 104 13.664 -9.115 -17.741 1.00 0.00 C +ATOM 1584 CD1 ILE A 104 12.892 -9.497 -14.692 1.00 0.00 C +ATOM 1585 H ILE A 104 13.165 -5.503 -15.532 1.00 0.00 H +ATOM 1586 HA ILE A 104 15.389 -6.618 -17.192 1.00 0.00 H +ATOM 1587 HB ILE A 104 12.482 -7.700 -16.705 1.00 0.00 H +ATOM 1588 HG12 ILE A 104 14.756 -8.949 -15.245 1.00 0.00 H +ATOM 1589 HG13 ILE A 104 13.781 -7.605 -14.518 1.00 0.00 H +ATOM 1590 HG21 ILE A 104 12.951 -9.928 -17.600 1.00 0.00 H +ATOM 1591 HG22 ILE A 104 13.605 -8.839 -18.794 1.00 0.00 H +ATOM 1592 HG23 ILE A 104 14.670 -9.500 -17.580 1.00 0.00 H +ATOM 1593 HD11 ILE A 104 12.865 -9.393 -13.608 1.00 0.00 H +ATOM 1594 HD12 ILE A 104 11.844 -9.332 -14.944 1.00 0.00 H +ATOM 1595 HD13 ILE A 104 13.259 -10.504 -14.887 1.00 0.00 H +ATOM 1596 N ALA A 105 12.599 -5.358 -18.672 1.00 0.00 N +ATOM 1597 CA ALA A 105 12.023 -4.753 -19.881 1.00 0.00 C +ATOM 1598 C ALA A 105 12.990 -3.890 -20.728 1.00 0.00 C +ATOM 1599 O ALA A 105 13.175 -4.131 -21.920 1.00 0.00 O +ATOM 1600 CB ALA A 105 10.717 -3.972 -19.544 1.00 0.00 C +ATOM 1601 H ALA A 105 12.131 -5.138 -17.804 1.00 0.00 H +ATOM 1602 HA ALA A 105 11.742 -5.547 -20.573 1.00 0.00 H +ATOM 1603 HB1 ALA A 105 10.171 -4.491 -18.755 1.00 0.00 H +ATOM 1604 HB2 ALA A 105 11.013 -2.972 -19.230 1.00 0.00 H +ATOM 1605 HB3 ALA A 105 10.031 -3.851 -20.383 1.00 0.00 H +ATOM 1606 N ILE A 106 13.790 -3.018 -20.005 1.00 0.00 N +ATOM 1607 CA ILE A 106 14.784 -2.215 -20.700 1.00 0.00 C +ATOM 1608 C ILE A 106 16.014 -3.078 -21.153 1.00 0.00 C +ATOM 1609 O ILE A 106 16.779 -2.603 -21.988 1.00 0.00 O +ATOM 1610 CB ILE A 106 15.117 -0.934 -19.907 1.00 0.00 C +ATOM 1611 CG1 ILE A 106 16.140 -0.074 -20.602 1.00 0.00 C +ATOM 1612 CG2 ILE A 106 15.545 -1.273 -18.471 1.00 0.00 C +ATOM 1613 CD1 ILE A 106 15.971 1.460 -20.334 1.00 0.00 C +ATOM 1614 H ILE A 106 13.901 -3.164 -19.012 1.00 0.00 H +ATOM 1615 HA ILE A 106 14.261 -1.947 -21.618 1.00 0.00 H +ATOM 1616 HB ILE A 106 14.190 -0.373 -19.786 1.00 0.00 H +ATOM 1617 HG12 ILE A 106 17.169 -0.393 -20.436 1.00 0.00 H +ATOM 1618 HG13 ILE A 106 16.042 -0.218 -21.678 1.00 0.00 H +ATOM 1619 HG21 ILE A 106 16.277 -2.078 -18.539 1.00 0.00 H +ATOM 1620 HG22 ILE A 106 16.165 -0.451 -18.115 1.00 0.00 H +ATOM 1621 HG23 ILE A 106 14.795 -1.607 -17.753 1.00 0.00 H +ATOM 1622 HD11 ILE A 106 16.386 1.799 -19.385 1.00 0.00 H +ATOM 1623 HD12 ILE A 106 16.507 2.016 -21.103 1.00 0.00 H +ATOM 1624 HD13 ILE A 106 14.980 1.904 -20.425 1.00 0.00 H +ATOM 1625 N ALA A 107 16.238 -4.294 -20.665 1.00 0.00 N +ATOM 1626 CA ALA A 107 17.606 -4.875 -20.701 1.00 0.00 C +ATOM 1627 C ALA A 107 17.658 -5.924 -21.794 1.00 0.00 C +ATOM 1628 O ALA A 107 18.690 -6.320 -22.254 1.00 0.00 O +ATOM 1629 CB ALA A 107 17.859 -5.432 -19.340 1.00 0.00 C +ATOM 1630 H ALA A 107 15.643 -4.748 -19.987 1.00 0.00 H +ATOM 1631 HA ALA A 107 18.352 -4.123 -20.955 1.00 0.00 H +ATOM 1632 HB1 ALA A 107 18.909 -5.694 -19.206 1.00 0.00 H +ATOM 1633 HB2 ALA A 107 17.638 -4.604 -18.666 1.00 0.00 H +ATOM 1634 HB3 ALA A 107 17.213 -6.285 -19.137 1.00 0.00 H +ATOM 1635 N ILE A 108 16.507 -6.398 -22.179 1.00 0.00 N +ATOM 1636 CA ILE A 108 16.318 -7.444 -23.136 1.00 0.00 C +ATOM 1637 C ILE A 108 14.916 -7.349 -23.886 1.00 0.00 C +ATOM 1638 O ILE A 108 14.083 -8.238 -23.689 1.00 0.00 O +ATOM 1639 CB ILE A 108 16.373 -8.905 -22.426 1.00 0.00 C +ATOM 1640 CG1 ILE A 108 15.710 -9.081 -21.039 1.00 0.00 C +ATOM 1641 CG2 ILE A 108 17.802 -9.452 -22.512 1.00 0.00 C +ATOM 1642 CD1 ILE A 108 15.587 -10.509 -20.498 1.00 0.00 C +ATOM 1643 H ILE A 108 15.695 -6.041 -21.697 1.00 0.00 H +ATOM 1644 HA ILE A 108 17.174 -7.432 -23.810 1.00 0.00 H +ATOM 1645 HB ILE A 108 15.900 -9.680 -23.030 1.00 0.00 H +ATOM 1646 HG12 ILE A 108 16.230 -8.550 -20.242 1.00 0.00 H +ATOM 1647 HG13 ILE A 108 14.697 -8.679 -21.042 1.00 0.00 H +ATOM 1648 HG21 ILE A 108 18.061 -9.739 -23.531 1.00 0.00 H +ATOM 1649 HG22 ILE A 108 18.481 -8.710 -22.090 1.00 0.00 H +ATOM 1650 HG23 ILE A 108 17.894 -10.382 -21.953 1.00 0.00 H +ATOM 1651 HD11 ILE A 108 14.726 -10.418 -19.836 1.00 0.00 H +ATOM 1652 HD12 ILE A 108 15.438 -11.253 -21.281 1.00 0.00 H +ATOM 1653 HD13 ILE A 108 16.429 -10.825 -19.882 1.00 0.00 H +ATOM 1654 N PRO A 109 14.560 -6.284 -24.628 1.00 0.00 N +ATOM 1655 CA PRO A 109 13.161 -6.047 -25.110 1.00 0.00 C +ATOM 1656 C PRO A 109 12.511 -7.086 -26.021 1.00 0.00 C +ATOM 1657 O PRO A 109 11.330 -7.294 -25.835 1.00 0.00 O +ATOM 1658 CB PRO A 109 13.299 -4.679 -25.769 1.00 0.00 C +ATOM 1659 CG PRO A 109 14.782 -4.452 -26.093 1.00 0.00 C +ATOM 1660 CD PRO A 109 15.496 -5.186 -24.928 1.00 0.00 C +ATOM 1661 HA PRO A 109 12.476 -5.908 -24.273 1.00 0.00 H +ATOM 1662 HB2 PRO A 109 12.610 -4.515 -26.597 1.00 0.00 H +ATOM 1663 HB3 PRO A 109 13.043 -3.877 -25.077 1.00 0.00 H +ATOM 1664 HG2 PRO A 109 15.103 -4.816 -27.069 1.00 0.00 H +ATOM 1665 HG3 PRO A 109 15.070 -3.403 -26.147 1.00 0.00 H +ATOM 1666 HD2 PRO A 109 16.428 -5.606 -25.308 1.00 0.00 H +ATOM 1667 HD3 PRO A 109 15.556 -4.405 -24.170 1.00 0.00 H +ATOM 1668 N LEU A 110 13.335 -7.755 -26.851 1.00 0.00 N +ATOM 1669 CA LEU A 110 12.928 -8.822 -27.812 1.00 0.00 C +ATOM 1670 C LEU A 110 12.829 -10.224 -27.160 1.00 0.00 C +ATOM 1671 O LEU A 110 12.480 -11.159 -27.840 1.00 0.00 O +ATOM 1672 CB LEU A 110 13.864 -8.875 -29.154 1.00 0.00 C +ATOM 1673 CG LEU A 110 14.048 -7.519 -29.903 1.00 0.00 C +ATOM 1674 CD1 LEU A 110 15.092 -7.727 -30.967 1.00 0.00 C +ATOM 1675 CD2 LEU A 110 12.780 -6.784 -30.460 1.00 0.00 C +ATOM 1676 H LEU A 110 14.323 -7.547 -26.812 1.00 0.00 H +ATOM 1677 HA LEU A 110 11.898 -8.594 -28.089 1.00 0.00 H +ATOM 1678 HB2 LEU A 110 14.798 -9.291 -28.777 1.00 0.00 H +ATOM 1679 HB3 LEU A 110 13.604 -9.613 -29.912 1.00 0.00 H +ATOM 1680 HG LEU A 110 14.465 -6.812 -29.186 1.00 0.00 H +ATOM 1681 HD11 LEU A 110 15.400 -6.733 -31.290 1.00 0.00 H +ATOM 1682 HD12 LEU A 110 15.926 -8.221 -30.469 1.00 0.00 H +ATOM 1683 HD13 LEU A 110 14.812 -8.434 -31.747 1.00 0.00 H +ATOM 1684 HD21 LEU A 110 11.914 -6.892 -29.808 1.00 0.00 H +ATOM 1685 HD22 LEU A 110 12.922 -5.704 -30.504 1.00 0.00 H +ATOM 1686 HD23 LEU A 110 12.490 -6.949 -31.497 1.00 0.00 H +ATOM 1687 N ARG A 111 13.076 -10.370 -25.849 1.00 0.00 N +ATOM 1688 CA ARG A 111 12.851 -11.561 -25.131 1.00 0.00 C +ATOM 1689 C ARG A 111 12.405 -11.307 -23.593 1.00 0.00 C +ATOM 1690 O ARG A 111 12.393 -12.186 -22.763 1.00 0.00 O +ATOM 1691 CB ARG A 111 14.009 -12.556 -25.205 1.00 0.00 C +ATOM 1692 CG ARG A 111 15.334 -12.111 -24.479 1.00 0.00 C +ATOM 1693 CD ARG A 111 16.237 -13.290 -24.508 1.00 0.00 C +ATOM 1694 NE ARG A 111 17.462 -12.946 -23.769 1.00 0.00 N +ATOM 1695 CZ ARG A 111 17.874 -13.503 -22.599 1.00 0.00 C +ATOM 1696 NH1 ARG A 111 17.181 -14.433 -21.941 1.00 0.00 N1+ +ATOM 1697 NH2 ARG A 111 18.928 -12.952 -21.984 1.00 0.00 N1+ +ATOM 1698 H ARG A 111 13.412 -9.562 -25.344 1.00 0.00 H +ATOM 1699 HA ARG A 111 12.048 -12.089 -25.645 1.00 0.00 H +ATOM 1700 HB2 ARG A 111 13.577 -13.467 -24.791 1.00 0.00 H +ATOM 1701 HB3 ARG A 111 14.294 -12.891 -26.202 1.00 0.00 H +ATOM 1702 HG2 ARG A 111 15.810 -11.264 -24.971 1.00 0.00 H +ATOM 1703 HG3 ARG A 111 15.140 -11.848 -23.439 1.00 0.00 H +ATOM 1704 HD2 ARG A 111 15.770 -14.082 -23.923 1.00 0.00 H +ATOM 1705 HD3 ARG A 111 16.616 -13.615 -25.477 1.00 0.00 H +ATOM 1706 HE ARG A 111 17.962 -12.202 -24.235 1.00 0.00 H +ATOM 1707 HH11 ARG A 111 16.393 -14.932 -22.328 1.00 0.00 H +ATOM 1708 HH12 ARG A 111 17.418 -14.667 -20.987 1.00 0.00 H +ATOM 1709 HH21 ARG A 111 19.560 -12.247 -22.334 1.00 0.00 H +ATOM 1710 HH22 ARG A 111 19.181 -13.158 -21.028 1.00 0.00 H +ATOM 1711 N TYR A 112 11.973 -10.109 -23.322 1.00 0.00 N +ATOM 1712 CA TYR A 112 11.396 -9.777 -22.021 1.00 0.00 C +ATOM 1713 C TYR A 112 10.154 -10.617 -21.649 1.00 0.00 C +ATOM 1714 O TYR A 112 10.132 -11.088 -20.526 1.00 0.00 O +ATOM 1715 CB TYR A 112 11.083 -8.268 -21.947 1.00 0.00 C +ATOM 1716 CG TYR A 112 9.952 -7.687 -21.045 1.00 0.00 C +ATOM 1717 CD1 TYR A 112 9.981 -7.723 -19.598 1.00 0.00 C +ATOM 1718 CD2 TYR A 112 8.748 -7.430 -21.685 1.00 0.00 C +ATOM 1719 CE1 TYR A 112 8.819 -7.353 -18.832 1.00 0.00 C +ATOM 1720 CE2 TYR A 112 7.639 -6.968 -20.963 1.00 0.00 C +ATOM 1721 CZ TYR A 112 7.669 -6.989 -19.551 1.00 0.00 C +ATOM 1722 OH TYR A 112 6.484 -6.591 -18.958 1.00 0.00 O +ATOM 1723 H TYR A 112 12.007 -9.356 -23.994 1.00 0.00 H +ATOM 1724 HA TYR A 112 12.157 -10.052 -21.291 1.00 0.00 H +ATOM 1725 HB2 TYR A 112 11.961 -7.727 -21.594 1.00 0.00 H +ATOM 1726 HB3 TYR A 112 11.062 -7.888 -22.968 1.00 0.00 H +ATOM 1727 HD1 TYR A 112 10.796 -8.231 -19.105 1.00 0.00 H +ATOM 1728 HD2 TYR A 112 8.602 -7.452 -22.755 1.00 0.00 H +ATOM 1729 HE1 TYR A 112 8.854 -7.329 -17.753 1.00 0.00 H +ATOM 1730 HE2 TYR A 112 6.750 -6.660 -21.492 1.00 0.00 H +ATOM 1731 HH TYR A 112 6.580 -6.649 -18.005 1.00 0.00 H +ATOM 1732 N ASN A 113 9.240 -10.850 -22.560 1.00 0.00 N +ATOM 1733 CA ASN A 113 8.160 -11.824 -22.399 1.00 0.00 C +ATOM 1734 C ASN A 113 8.657 -13.298 -22.433 1.00 0.00 C +ATOM 1735 O ASN A 113 7.987 -14.226 -22.021 1.00 0.00 O +ATOM 1736 CB ASN A 113 7.057 -11.602 -23.431 1.00 0.00 C +ATOM 1737 CG ASN A 113 6.323 -10.234 -23.662 1.00 0.00 C +ATOM 1738 ND2 ASN A 113 7.011 -9.244 -24.315 1.00 0.00 N +ATOM 1739 OD1 ASN A 113 5.184 -10.073 -23.304 1.00 0.00 O +ATOM 1740 H ASN A 113 9.376 -10.483 -23.491 1.00 0.00 H +ATOM 1741 HA ASN A 113 7.696 -11.638 -21.431 1.00 0.00 H +ATOM 1742 HB2 ASN A 113 7.396 -11.810 -24.446 1.00 0.00 H +ATOM 1743 HB3 ASN A 113 6.274 -12.328 -23.216 1.00 0.00 H +ATOM 1744 HD21 ASN A 113 7.990 -9.360 -24.533 1.00 0.00 H +ATOM 1745 HD22 ASN A 113 6.610 -8.331 -24.478 1.00 0.00 H +ATOM 1746 N GLY A 114 9.885 -13.499 -22.860 1.00 0.00 N +ATOM 1747 CA GLY A 114 10.597 -14.835 -22.985 1.00 0.00 C +ATOM 1748 C GLY A 114 11.024 -15.290 -21.552 1.00 0.00 C +ATOM 1749 O GLY A 114 10.993 -16.444 -21.098 1.00 0.00 O +ATOM 1750 H GLY A 114 10.424 -12.648 -22.932 1.00 0.00 H +ATOM 1751 HA2 GLY A 114 9.887 -15.527 -23.438 1.00 0.00 H +ATOM 1752 HA3 GLY A 114 11.471 -14.665 -23.613 1.00 0.00 H +ATOM 1753 N LEU A 115 11.327 -14.313 -20.751 1.00 0.00 N +ATOM 1754 CA LEU A 115 11.585 -14.438 -19.276 1.00 0.00 C +ATOM 1755 C LEU A 115 10.294 -14.110 -18.514 1.00 0.00 C +ATOM 1756 O LEU A 115 9.826 -15.006 -17.863 1.00 0.00 O +ATOM 1757 CB LEU A 115 12.857 -13.589 -19.084 1.00 0.00 C +ATOM 1758 CG LEU A 115 13.567 -13.840 -17.739 1.00 0.00 C +ATOM 1759 CD1 LEU A 115 14.287 -15.152 -17.634 1.00 0.00 C +ATOM 1760 CD2 LEU A 115 14.549 -12.726 -17.433 1.00 0.00 C +ATOM 1761 H LEU A 115 11.416 -13.361 -21.074 1.00 0.00 H +ATOM 1762 HA LEU A 115 11.866 -15.465 -19.041 1.00 0.00 H +ATOM 1763 HB2 LEU A 115 13.499 -13.843 -19.928 1.00 0.00 H +ATOM 1764 HB3 LEU A 115 12.668 -12.518 -19.156 1.00 0.00 H +ATOM 1765 HG LEU A 115 12.786 -13.848 -16.978 1.00 0.00 H +ATOM 1766 HD11 LEU A 115 13.918 -15.903 -18.332 1.00 0.00 H +ATOM 1767 HD12 LEU A 115 15.334 -15.069 -17.925 1.00 0.00 H +ATOM 1768 HD13 LEU A 115 14.333 -15.553 -16.621 1.00 0.00 H +ATOM 1769 HD21 LEU A 115 15.365 -13.117 -16.825 1.00 0.00 H +ATOM 1770 HD22 LEU A 115 14.979 -12.332 -18.354 1.00 0.00 H +ATOM 1771 HD23 LEU A 115 14.081 -11.888 -16.917 1.00 0.00 H +ATOM 1772 N VAL A 116 9.727 -12.866 -18.512 1.00 0.00 N +ATOM 1773 CA VAL A 116 8.716 -12.384 -17.579 1.00 0.00 C +ATOM 1774 C VAL A 116 7.320 -12.756 -18.190 1.00 0.00 C +ATOM 1775 O VAL A 116 6.756 -11.805 -18.774 1.00 0.00 O +ATOM 1776 CB VAL A 116 8.853 -10.846 -17.381 1.00 0.00 C +ATOM 1777 CG1 VAL A 116 8.018 -10.192 -16.255 1.00 0.00 C +ATOM 1778 CG2 VAL A 116 10.297 -10.528 -17.022 1.00 0.00 C +ATOM 1779 H VAL A 116 10.052 -12.160 -19.157 1.00 0.00 H +ATOM 1780 HA VAL A 116 8.941 -12.872 -16.630 1.00 0.00 H +ATOM 1781 HB VAL A 116 8.576 -10.374 -18.324 1.00 0.00 H +ATOM 1782 HG11 VAL A 116 7.947 -9.112 -16.382 1.00 0.00 H +ATOM 1783 HG12 VAL A 116 7.026 -10.607 -16.435 1.00 0.00 H +ATOM 1784 HG13 VAL A 116 8.513 -10.542 -15.349 1.00 0.00 H +ATOM 1785 HG21 VAL A 116 10.567 -11.126 -16.151 1.00 0.00 H +ATOM 1786 HG22 VAL A 116 10.933 -10.911 -17.820 1.00 0.00 H +ATOM 1787 HG23 VAL A 116 10.482 -9.459 -16.926 1.00 0.00 H +ATOM 1788 N THR A 117 6.885 -14.018 -18.179 1.00 0.00 N +ATOM 1789 CA THR A 117 5.564 -14.536 -18.647 1.00 0.00 C +ATOM 1790 C THR A 117 4.498 -14.205 -17.541 1.00 0.00 C +ATOM 1791 O THR A 117 4.903 -14.139 -16.322 1.00 0.00 O +ATOM 1792 CB THR A 117 5.576 -15.959 -19.146 1.00 0.00 C +ATOM 1793 CG2 THR A 117 6.911 -16.493 -19.594 1.00 0.00 C +ATOM 1794 OG1 THR A 117 5.135 -16.798 -18.094 1.00 0.00 O +ATOM 1795 H THR A 117 7.616 -14.700 -18.033 1.00 0.00 H +ATOM 1796 HA THR A 117 5.333 -13.866 -19.475 1.00 0.00 H +ATOM 1797 HB THR A 117 4.890 -15.985 -19.993 1.00 0.00 H +ATOM 1798 HG1 THR A 117 5.170 -17.736 -18.295 1.00 0.00 H +ATOM 1799 HG21 THR A 117 7.620 -16.228 -18.810 1.00 0.00 H +ATOM 1800 HG22 THR A 117 6.948 -17.571 -19.749 1.00 0.00 H +ATOM 1801 HG23 THR A 117 7.326 -16.027 -20.488 1.00 0.00 H +ATOM 1802 N GLY A 118 3.225 -14.220 -17.936 1.00 0.00 N +ATOM 1803 CA GLY A 118 2.065 -13.860 -17.098 1.00 0.00 C +ATOM 1804 C GLY A 118 1.790 -15.093 -16.241 1.00 0.00 C +ATOM 1805 O GLY A 118 1.509 -14.918 -15.056 1.00 0.00 O +ATOM 1806 H GLY A 118 3.061 -14.531 -18.884 1.00 0.00 H +ATOM 1807 HA2 GLY A 118 2.354 -12.988 -16.512 1.00 0.00 H +ATOM 1808 HA3 GLY A 118 1.231 -13.573 -17.739 1.00 0.00 H +ATOM 1809 N THR A 119 1.931 -16.367 -16.735 1.00 0.00 N +ATOM 1810 CA THR A 119 1.811 -17.606 -15.923 1.00 0.00 C +ATOM 1811 C THR A 119 2.988 -17.798 -14.876 1.00 0.00 C +ATOM 1812 O THR A 119 2.769 -18.377 -13.790 1.00 0.00 O +ATOM 1813 CB THR A 119 1.745 -18.932 -16.848 1.00 0.00 C +ATOM 1814 CG2 THR A 119 1.154 -20.028 -15.968 1.00 0.00 C +ATOM 1815 OG1 THR A 119 0.847 -18.698 -17.974 1.00 0.00 O +ATOM 1816 H THR A 119 2.325 -16.404 -17.664 1.00 0.00 H +ATOM 1817 HA THR A 119 0.882 -17.594 -15.353 1.00 0.00 H +ATOM 1818 HB THR A 119 2.708 -19.084 -17.335 1.00 0.00 H +ATOM 1819 HG1 THR A 119 1.202 -17.948 -18.456 1.00 0.00 H +ATOM 1820 HG21 THR A 119 0.236 -19.673 -15.499 1.00 0.00 H +ATOM 1821 HG22 THR A 119 0.801 -20.912 -16.499 1.00 0.00 H +ATOM 1822 HG23 THR A 119 1.815 -20.339 -15.159 1.00 0.00 H +ATOM 1823 N ARG A 120 4.189 -17.280 -15.191 1.00 0.00 N +ATOM 1824 CA ARG A 120 5.370 -17.236 -14.336 1.00 0.00 C +ATOM 1825 C ARG A 120 5.129 -16.152 -13.207 1.00 0.00 C +ATOM 1826 O ARG A 120 5.289 -16.355 -11.994 1.00 0.00 O +ATOM 1827 CB ARG A 120 6.733 -17.035 -15.162 1.00 0.00 C +ATOM 1828 CG ARG A 120 7.143 -18.185 -16.010 1.00 0.00 C +ATOM 1829 CD ARG A 120 8.598 -18.014 -16.582 1.00 0.00 C +ATOM 1830 NE ARG A 120 8.815 -18.909 -17.707 1.00 0.00 N +ATOM 1831 CZ ARG A 120 9.861 -18.995 -18.420 1.00 0.00 C +ATOM 1832 NH1 ARG A 120 9.996 -19.866 -19.412 1.00 0.00 N1+ +ATOM 1833 NH2 ARG A 120 10.908 -18.166 -18.277 1.00 0.00 N1+ +ATOM 1834 H ARG A 120 4.146 -16.667 -15.992 1.00 0.00 H +ATOM 1835 HA ARG A 120 5.336 -18.211 -13.850 1.00 0.00 H +ATOM 1836 HB2 ARG A 120 6.759 -16.168 -15.822 1.00 0.00 H +ATOM 1837 HB3 ARG A 120 7.468 -16.933 -14.364 1.00 0.00 H +ATOM 1838 HG2 ARG A 120 6.975 -19.056 -15.376 1.00 0.00 H +ATOM 1839 HG3 ARG A 120 6.616 -18.345 -16.951 1.00 0.00 H +ATOM 1840 HD2 ARG A 120 8.810 -16.956 -16.730 1.00 0.00 H +ATOM 1841 HD3 ARG A 120 9.339 -18.217 -15.809 1.00 0.00 H +ATOM 1842 HE ARG A 120 7.970 -19.429 -17.898 1.00 0.00 H +ATOM 1843 HH11 ARG A 120 9.373 -20.658 -19.483 1.00 0.00 H +ATOM 1844 HH12 ARG A 120 10.877 -19.919 -19.903 1.00 0.00 H +ATOM 1845 HH21 ARG A 120 10.843 -17.542 -17.486 1.00 0.00 H +ATOM 1846 HH22 ARG A 120 11.843 -18.513 -18.440 1.00 0.00 H +ATOM 1847 N ALA A 121 4.593 -14.953 -13.671 1.00 0.00 N +ATOM 1848 CA ALA A 121 4.060 -13.953 -12.771 1.00 0.00 C +ATOM 1849 C ALA A 121 2.983 -14.438 -11.830 1.00 0.00 C +ATOM 1850 O ALA A 121 3.019 -13.913 -10.713 1.00 0.00 O +ATOM 1851 CB ALA A 121 3.503 -12.787 -13.548 1.00 0.00 C +ATOM 1852 H ALA A 121 4.810 -14.734 -14.632 1.00 0.00 H +ATOM 1853 HA ALA A 121 4.948 -13.703 -12.190 1.00 0.00 H +ATOM 1854 HB1 ALA A 121 4.243 -12.568 -14.317 1.00 0.00 H +ATOM 1855 HB2 ALA A 121 2.523 -12.986 -13.982 1.00 0.00 H +ATOM 1856 HB3 ALA A 121 3.389 -11.880 -12.955 1.00 0.00 H +ATOM 1857 N ALA A 122 2.200 -15.450 -12.211 1.00 0.00 N +ATOM 1858 CA ALA A 122 1.189 -16.106 -11.352 1.00 0.00 C +ATOM 1859 C ALA A 122 1.796 -16.840 -10.179 1.00 0.00 C +ATOM 1860 O ALA A 122 1.221 -16.816 -9.081 1.00 0.00 O +ATOM 1861 CB ALA A 122 0.272 -17.016 -12.246 1.00 0.00 C +ATOM 1862 H ALA A 122 2.202 -15.673 -13.196 1.00 0.00 H +ATOM 1863 HA ALA A 122 0.624 -15.292 -10.899 1.00 0.00 H +ATOM 1864 HB1 ALA A 122 0.053 -16.521 -13.192 1.00 0.00 H +ATOM 1865 HB2 ALA A 122 0.599 -18.021 -12.515 1.00 0.00 H +ATOM 1866 HB3 ALA A 122 -0.648 -17.215 -11.697 1.00 0.00 H +ATOM 1867 N GLY A 123 3.031 -17.327 -10.334 1.00 0.00 N +ATOM 1868 CA GLY A 123 3.646 -17.934 -9.147 1.00 0.00 C +ATOM 1869 C GLY A 123 4.163 -16.795 -8.269 1.00 0.00 C +ATOM 1870 O GLY A 123 3.992 -16.867 -7.027 1.00 0.00 O +ATOM 1871 H GLY A 123 3.505 -17.199 -11.216 1.00 0.00 H +ATOM 1872 HA2 GLY A 123 2.938 -18.595 -8.646 1.00 0.00 H +ATOM 1873 HA3 GLY A 123 4.541 -18.521 -9.352 1.00 0.00 H +ATOM 1874 N ILE A 124 4.687 -15.720 -8.938 1.00 0.00 N +ATOM 1875 CA ILE A 124 5.333 -14.611 -8.207 1.00 0.00 C +ATOM 1876 C ILE A 124 4.404 -13.755 -7.390 1.00 0.00 C +ATOM 1877 O ILE A 124 4.689 -13.444 -6.250 1.00 0.00 O +ATOM 1878 CB ILE A 124 6.067 -13.725 -9.189 1.00 0.00 C +ATOM 1879 CG1 ILE A 124 7.223 -14.478 -9.884 1.00 0.00 C +ATOM 1880 CG2 ILE A 124 6.627 -12.466 -8.503 1.00 0.00 C +ATOM 1881 CD1 ILE A 124 7.958 -13.671 -10.937 1.00 0.00 C +ATOM 1882 H ILE A 124 4.548 -15.593 -9.930 1.00 0.00 H +ATOM 1883 HA ILE A 124 6.104 -15.024 -7.556 1.00 0.00 H +ATOM 1884 HB ILE A 124 5.442 -13.409 -10.024 1.00 0.00 H +ATOM 1885 HG12 ILE A 124 7.973 -14.799 -9.161 1.00 0.00 H +ATOM 1886 HG13 ILE A 124 6.947 -15.398 -10.398 1.00 0.00 H +ATOM 1887 HG21 ILE A 124 7.247 -11.864 -9.167 1.00 0.00 H +ATOM 1888 HG22 ILE A 124 5.844 -11.828 -8.091 1.00 0.00 H +ATOM 1889 HG23 ILE A 124 7.242 -12.742 -7.646 1.00 0.00 H +ATOM 1890 HD11 ILE A 124 7.258 -13.187 -11.619 1.00 0.00 H +ATOM 1891 HD12 ILE A 124 8.383 -12.772 -10.491 1.00 0.00 H +ATOM 1892 HD13 ILE A 124 8.746 -14.151 -11.518 1.00 0.00 H +ATOM 1893 N ILE A 125 3.214 -13.480 -7.933 1.00 0.00 N +ATOM 1894 CA ILE A 125 2.079 -12.835 -7.166 1.00 0.00 C +ATOM 1895 C ILE A 125 1.654 -13.704 -5.986 1.00 0.00 C +ATOM 1896 O ILE A 125 1.449 -13.121 -4.906 1.00 0.00 O +ATOM 1897 CB ILE A 125 0.894 -12.537 -8.169 1.00 0.00 C +ATOM 1898 CG1 ILE A 125 1.266 -11.338 -9.154 1.00 0.00 C +ATOM 1899 CG2 ILE A 125 -0.430 -12.244 -7.473 1.00 0.00 C +ATOM 1900 CD1 ILE A 125 0.454 -11.354 -10.486 1.00 0.00 C +ATOM 1901 H ILE A 125 3.098 -13.685 -8.915 1.00 0.00 H +ATOM 1902 HA ILE A 125 2.494 -11.892 -6.809 1.00 0.00 H +ATOM 1903 HB ILE A 125 0.617 -13.402 -8.771 1.00 0.00 H +ATOM 1904 HG12 ILE A 125 1.141 -10.345 -8.723 1.00 0.00 H +ATOM 1905 HG13 ILE A 125 2.320 -11.297 -9.432 1.00 0.00 H +ATOM 1906 HG21 ILE A 125 -1.216 -12.266 -8.228 1.00 0.00 H +ATOM 1907 HG22 ILE A 125 -0.838 -12.889 -6.694 1.00 0.00 H +ATOM 1908 HG23 ILE A 125 -0.355 -11.240 -7.055 1.00 0.00 H +ATOM 1909 HD11 ILE A 125 1.125 -11.438 -11.342 1.00 0.00 H +ATOM 1910 HD12 ILE A 125 -0.393 -12.039 -10.460 1.00 0.00 H +ATOM 1911 HD13 ILE A 125 0.005 -10.372 -10.629 1.00 0.00 H +ATOM 1912 N ALA A 126 1.588 -15.094 -6.051 1.00 0.00 N +ATOM 1913 CA ALA A 126 1.411 -15.980 -4.874 1.00 0.00 C +ATOM 1914 C ALA A 126 2.478 -15.856 -3.818 1.00 0.00 C +ATOM 1915 O ALA A 126 2.171 -15.765 -2.629 1.00 0.00 O +ATOM 1916 CB ALA A 126 0.924 -17.471 -5.194 1.00 0.00 C +ATOM 1917 H ALA A 126 1.930 -15.523 -6.899 1.00 0.00 H +ATOM 1918 HA ALA A 126 0.645 -15.514 -4.254 1.00 0.00 H +ATOM 1919 HB1 ALA A 126 0.043 -17.639 -4.575 1.00 0.00 H +ATOM 1920 HB2 ALA A 126 0.916 -17.624 -6.273 1.00 0.00 H +ATOM 1921 HB3 ALA A 126 1.727 -18.114 -4.833 1.00 0.00 H +ATOM 1922 N ILE A 127 3.747 -15.944 -4.295 1.00 0.00 N +ATOM 1923 CA ILE A 127 4.992 -15.809 -3.524 1.00 0.00 C +ATOM 1924 C ILE A 127 4.924 -14.457 -2.713 1.00 0.00 C +ATOM 1925 O ILE A 127 5.137 -14.449 -1.497 1.00 0.00 O +ATOM 1926 CB ILE A 127 6.227 -15.734 -4.504 1.00 0.00 C +ATOM 1927 CG1 ILE A 127 6.588 -17.173 -4.993 1.00 0.00 C +ATOM 1928 CG2 ILE A 127 7.573 -15.106 -3.901 1.00 0.00 C +ATOM 1929 CD1 ILE A 127 7.588 -17.219 -6.081 1.00 0.00 C +ATOM 1930 H ILE A 127 3.958 -16.100 -5.271 1.00 0.00 H +ATOM 1931 HA ILE A 127 5.162 -16.665 -2.872 1.00 0.00 H +ATOM 1932 HB ILE A 127 6.040 -15.153 -5.407 1.00 0.00 H +ATOM 1933 HG12 ILE A 127 6.964 -17.655 -4.090 1.00 0.00 H +ATOM 1934 HG13 ILE A 127 5.734 -17.792 -5.265 1.00 0.00 H +ATOM 1935 HG21 ILE A 127 7.418 -14.050 -3.679 1.00 0.00 H +ATOM 1936 HG22 ILE A 127 7.932 -15.536 -2.966 1.00 0.00 H +ATOM 1937 HG23 ILE A 127 8.438 -15.027 -4.559 1.00 0.00 H +ATOM 1938 HD11 ILE A 127 8.605 -17.296 -5.697 1.00 0.00 H +ATOM 1939 HD12 ILE A 127 7.462 -18.131 -6.664 1.00 0.00 H +ATOM 1940 HD13 ILE A 127 7.614 -16.383 -6.780 1.00 0.00 H +ATOM 1941 N CYS A 128 4.643 -13.327 -3.397 1.00 0.00 N +ATOM 1942 CA CYS A 128 4.350 -11.994 -2.774 1.00 0.00 C +ATOM 1943 C CYS A 128 3.290 -11.964 -1.753 1.00 0.00 C +ATOM 1944 O CYS A 128 3.486 -11.424 -0.647 1.00 0.00 O +ATOM 1945 CB CYS A 128 4.103 -10.984 -3.983 1.00 0.00 C +ATOM 1946 SG CYS A 128 5.628 -10.394 -4.717 1.00 0.00 S +ATOM 1947 H CYS A 128 4.596 -13.454 -4.398 1.00 0.00 H +ATOM 1948 HA CYS A 128 5.294 -11.760 -2.283 1.00 0.00 H +ATOM 1949 HB2 CYS A 128 3.409 -11.516 -4.633 1.00 0.00 H +ATOM 1950 HB3 CYS A 128 3.690 -10.054 -3.594 1.00 0.00 H +ATOM 1951 HG CYS A 128 5.561 -11.257 -5.735 1.00 0.00 H +ATOM 1952 N TRP A 129 2.115 -12.519 -2.054 1.00 0.00 N +ATOM 1953 CA TRP A 129 1.012 -12.560 -1.114 1.00 0.00 C +ATOM 1954 C TRP A 129 1.309 -13.435 0.159 1.00 0.00 C +ATOM 1955 O TRP A 129 0.941 -12.987 1.231 1.00 0.00 O +ATOM 1956 CB TRP A 129 -0.364 -13.000 -1.705 1.00 0.00 C +ATOM 1957 CG TRP A 129 -1.252 -11.867 -2.240 1.00 0.00 C +ATOM 1958 CD1 TRP A 129 -1.572 -11.677 -3.533 1.00 0.00 C +ATOM 1959 CD2 TRP A 129 -1.920 -10.829 -1.493 1.00 0.00 C +ATOM 1960 CE2 TRP A 129 -2.593 -9.975 -2.398 1.00 0.00 C +ATOM 1961 CE3 TRP A 129 -2.044 -10.478 -0.103 1.00 0.00 C +ATOM 1962 NE1 TRP A 129 -2.202 -10.446 -3.686 1.00 0.00 N +ATOM 1963 CZ2 TRP A 129 -3.378 -8.875 -1.976 1.00 0.00 C +ATOM 1964 CZ3 TRP A 129 -2.889 -9.405 0.375 1.00 0.00 C +ATOM 1965 CH2 TRP A 129 -3.550 -8.622 -0.602 1.00 0.00 C +ATOM 1966 H TRP A 129 1.888 -12.805 -2.996 1.00 0.00 H +ATOM 1967 HA TRP A 129 0.887 -11.540 -0.750 1.00 0.00 H +ATOM 1968 HB2 TRP A 129 -0.338 -13.848 -2.390 1.00 0.00 H +ATOM 1969 HB3 TRP A 129 -0.999 -13.275 -0.862 1.00 0.00 H +ATOM 1970 HD1 TRP A 129 -1.103 -12.226 -4.336 1.00 0.00 H +ATOM 1971 HE1 TRP A 129 -2.246 -9.992 -4.587 1.00 0.00 H +ATOM 1972 HE3 TRP A 129 -1.543 -11.043 0.668 1.00 0.00 H +ATOM 1973 HZ2 TRP A 129 -3.785 -8.251 -2.758 1.00 0.00 H +ATOM 1974 HZ3 TRP A 129 -3.136 -9.242 1.414 1.00 0.00 H +ATOM 1975 HH2 TRP A 129 -4.214 -7.817 -0.326 1.00 0.00 H +ATOM 1976 N VAL A 130 1.971 -14.557 0.033 1.00 0.00 N +ATOM 1977 CA VAL A 130 2.326 -15.308 1.275 1.00 0.00 C +ATOM 1978 C VAL A 130 3.323 -14.529 2.135 1.00 0.00 C +ATOM 1979 O VAL A 130 3.023 -14.329 3.264 1.00 0.00 O +ATOM 1980 CB VAL A 130 2.869 -16.741 0.932 1.00 0.00 C +ATOM 1981 CG1 VAL A 130 4.184 -16.984 0.189 1.00 0.00 C +ATOM 1982 CG2 VAL A 130 2.629 -17.664 2.201 1.00 0.00 C +ATOM 1983 H VAL A 130 2.301 -14.876 -0.867 1.00 0.00 H +ATOM 1984 HA VAL A 130 1.427 -15.363 1.888 1.00 0.00 H +ATOM 1985 HB VAL A 130 2.113 -17.013 0.196 1.00 0.00 H +ATOM 1986 HG11 VAL A 130 4.992 -16.288 0.415 1.00 0.00 H +ATOM 1987 HG12 VAL A 130 4.592 -17.994 0.234 1.00 0.00 H +ATOM 1988 HG13 VAL A 130 3.916 -16.654 -0.815 1.00 0.00 H +ATOM 1989 HG21 VAL A 130 1.602 -17.820 2.533 1.00 0.00 H +ATOM 1990 HG22 VAL A 130 2.980 -18.679 2.013 1.00 0.00 H +ATOM 1991 HG23 VAL A 130 3.151 -17.401 3.121 1.00 0.00 H +ATOM 1992 N LEU A 131 4.363 -13.898 1.550 1.00 0.00 N +ATOM 1993 CA LEU A 131 5.318 -13.110 2.312 1.00 0.00 C +ATOM 1994 C LEU A 131 4.753 -11.909 3.043 1.00 0.00 C +ATOM 1995 O LEU A 131 5.193 -11.638 4.133 1.00 0.00 O +ATOM 1996 CB LEU A 131 6.275 -12.565 1.241 1.00 0.00 C +ATOM 1997 CG LEU A 131 7.579 -13.529 1.099 1.00 0.00 C +ATOM 1998 CD1 LEU A 131 8.362 -12.954 -0.236 1.00 0.00 C +ATOM 1999 CD2 LEU A 131 8.516 -13.525 2.288 1.00 0.00 C +ATOM 2000 H LEU A 131 4.520 -14.106 0.574 1.00 0.00 H +ATOM 2001 HA LEU A 131 5.833 -13.812 2.969 1.00 0.00 H +ATOM 2002 HB2 LEU A 131 5.668 -12.364 0.358 1.00 0.00 H +ATOM 2003 HB3 LEU A 131 6.712 -11.635 1.603 1.00 0.00 H +ATOM 2004 HG LEU A 131 7.314 -14.536 0.778 1.00 0.00 H +ATOM 2005 HD11 LEU A 131 9.430 -12.796 -0.086 1.00 0.00 H +ATOM 2006 HD12 LEU A 131 8.268 -13.726 -1.000 1.00 0.00 H +ATOM 2007 HD13 LEU A 131 7.833 -12.068 -0.586 1.00 0.00 H +ATOM 2008 HD21 LEU A 131 9.030 -12.564 2.255 1.00 0.00 H +ATOM 2009 HD22 LEU A 131 8.107 -13.466 3.297 1.00 0.00 H +ATOM 2010 HD23 LEU A 131 9.213 -14.363 2.268 1.00 0.00 H +ATOM 2011 N SER A 132 3.729 -11.203 2.376 1.00 0.00 N +ATOM 2012 CA SER A 132 2.913 -10.121 2.943 1.00 0.00 C +ATOM 2013 C SER A 132 2.199 -10.617 4.167 1.00 0.00 C +ATOM 2014 O SER A 132 2.244 -9.975 5.195 1.00 0.00 O +ATOM 2015 CB SER A 132 1.835 -9.568 1.984 1.00 0.00 C +ATOM 2016 OG SER A 132 2.548 -9.249 0.812 1.00 0.00 O +ATOM 2017 H SER A 132 3.373 -11.561 1.501 1.00 0.00 H +ATOM 2018 HA SER A 132 3.441 -9.262 3.359 1.00 0.00 H +ATOM 2019 HB2 SER A 132 1.080 -10.272 1.633 1.00 0.00 H +ATOM 2020 HB3 SER A 132 1.259 -8.721 2.357 1.00 0.00 H +ATOM 2021 HG SER A 132 2.828 -10.068 0.397 1.00 0.00 H +ATOM 2022 N PHE A 133 1.523 -11.788 4.087 1.00 0.00 N +ATOM 2023 CA PHE A 133 0.899 -12.488 5.194 1.00 0.00 C +ATOM 2024 C PHE A 133 1.834 -13.032 6.337 1.00 0.00 C +ATOM 2025 O PHE A 133 1.537 -12.772 7.489 1.00 0.00 O +ATOM 2026 CB PHE A 133 0.038 -13.782 4.701 1.00 0.00 C +ATOM 2027 CG PHE A 133 -1.401 -13.403 4.379 1.00 0.00 C +ATOM 2028 CD1 PHE A 133 -2.355 -13.303 5.452 1.00 0.00 C +ATOM 2029 CD2 PHE A 133 -1.770 -13.004 3.089 1.00 0.00 C +ATOM 2030 CE1 PHE A 133 -3.712 -12.998 5.166 1.00 0.00 C +ATOM 2031 CE2 PHE A 133 -3.124 -12.612 2.857 1.00 0.00 C +ATOM 2032 CZ PHE A 133 -4.031 -12.567 3.916 1.00 0.00 C +ATOM 2033 H PHE A 133 1.380 -12.295 3.225 1.00 0.00 H +ATOM 2034 HA PHE A 133 0.274 -11.770 5.726 1.00 0.00 H +ATOM 2035 HB2 PHE A 133 0.521 -14.258 3.847 1.00 0.00 H +ATOM 2036 HB3 PHE A 133 -0.145 -14.503 5.498 1.00 0.00 H +ATOM 2037 HD1 PHE A 133 -1.986 -13.438 6.458 1.00 0.00 H +ATOM 2038 HD2 PHE A 133 -1.088 -12.808 2.275 1.00 0.00 H +ATOM 2039 HE1 PHE A 133 -4.424 -12.826 5.959 1.00 0.00 H +ATOM 2040 HE2 PHE A 133 -3.407 -12.157 1.919 1.00 0.00 H +ATOM 2041 HZ PHE A 133 -4.969 -12.056 3.753 1.00 0.00 H +ATOM 2042 N ALA A 134 3.016 -13.539 5.981 1.00 0.00 N +ATOM 2043 CA ALA A 134 4.112 -13.890 7.016 1.00 0.00 C +ATOM 2044 C ALA A 134 4.495 -12.620 7.772 1.00 0.00 C +ATOM 2045 O ALA A 134 4.457 -12.645 8.972 1.00 0.00 O +ATOM 2046 CB ALA A 134 5.428 -14.487 6.344 1.00 0.00 C +ATOM 2047 H ALA A 134 3.287 -13.587 5.009 1.00 0.00 H +ATOM 2048 HA ALA A 134 3.801 -14.702 7.674 1.00 0.00 H +ATOM 2049 HB1 ALA A 134 5.336 -15.529 6.036 1.00 0.00 H +ATOM 2050 HB2 ALA A 134 5.600 -13.812 5.505 1.00 0.00 H +ATOM 2051 HB3 ALA A 134 6.298 -14.380 6.992 1.00 0.00 H +ATOM 2052 N ILE A 135 4.933 -11.591 7.027 1.00 0.00 N +ATOM 2053 CA ILE A 135 5.441 -10.352 7.457 1.00 0.00 C +ATOM 2054 C ILE A 135 4.385 -9.533 8.229 1.00 0.00 C +ATOM 2055 O ILE A 135 4.705 -8.936 9.289 1.00 0.00 O +ATOM 2056 CB ILE A 135 6.070 -9.594 6.282 1.00 0.00 C +ATOM 2057 CG1 ILE A 135 7.332 -10.288 5.772 1.00 0.00 C +ATOM 2058 CG2 ILE A 135 6.407 -8.099 6.636 1.00 0.00 C +ATOM 2059 CD1 ILE A 135 7.670 -9.642 4.363 1.00 0.00 C +ATOM 2060 H ILE A 135 4.815 -11.706 6.030 1.00 0.00 H +ATOM 2061 HA ILE A 135 6.242 -10.580 8.161 1.00 0.00 H +ATOM 2062 HB ILE A 135 5.272 -9.575 5.540 1.00 0.00 H +ATOM 2063 HG12 ILE A 135 8.165 -10.128 6.457 1.00 0.00 H +ATOM 2064 HG13 ILE A 135 7.156 -11.359 5.667 1.00 0.00 H +ATOM 2065 HG21 ILE A 135 6.720 -7.499 5.782 1.00 0.00 H +ATOM 2066 HG22 ILE A 135 5.532 -7.542 6.969 1.00 0.00 H +ATOM 2067 HG23 ILE A 135 7.133 -7.923 7.431 1.00 0.00 H +ATOM 2068 HD11 ILE A 135 6.982 -10.069 3.634 1.00 0.00 H +ATOM 2069 HD12 ILE A 135 7.585 -8.555 4.389 1.00 0.00 H +ATOM 2070 HD13 ILE A 135 8.644 -10.037 4.076 1.00 0.00 H +ATOM 2071 N GLY A 136 3.177 -9.500 7.731 1.00 0.00 N +ATOM 2072 CA GLY A 136 2.140 -8.621 8.292 1.00 0.00 C +ATOM 2073 C GLY A 136 1.374 -9.287 9.430 1.00 0.00 C +ATOM 2074 O GLY A 136 0.534 -8.658 10.015 1.00 0.00 O +ATOM 2075 H GLY A 136 2.955 -9.852 6.811 1.00 0.00 H +ATOM 2076 HA2 GLY A 136 2.561 -7.753 8.800 1.00 0.00 H +ATOM 2077 HA3 GLY A 136 1.505 -8.270 7.479 1.00 0.00 H +ATOM 2078 N LEU A 137 1.502 -10.585 9.638 1.00 0.00 N +ATOM 2079 CA LEU A 137 0.871 -11.268 10.787 1.00 0.00 C +ATOM 2080 C LEU A 137 1.906 -11.998 11.627 1.00 0.00 C +ATOM 2081 O LEU A 137 1.625 -12.937 12.410 1.00 0.00 O +ATOM 2082 CB LEU A 137 -0.231 -12.316 10.333 1.00 0.00 C +ATOM 2083 CG LEU A 137 -1.459 -11.711 9.751 1.00 0.00 C +ATOM 2084 CD1 LEU A 137 -2.368 -12.868 9.187 1.00 0.00 C +ATOM 2085 CD2 LEU A 137 -2.264 -10.817 10.672 1.00 0.00 C +ATOM 2086 H LEU A 137 2.085 -11.241 9.136 1.00 0.00 H +ATOM 2087 HA LEU A 137 0.438 -10.536 11.469 1.00 0.00 H +ATOM 2088 HB2 LEU A 137 0.190 -13.031 9.627 1.00 0.00 H +ATOM 2089 HB3 LEU A 137 -0.455 -12.865 11.248 1.00 0.00 H +ATOM 2090 HG LEU A 137 -1.292 -11.030 8.916 1.00 0.00 H +ATOM 2091 HD11 LEU A 137 -1.741 -13.718 8.920 1.00 0.00 H +ATOM 2092 HD12 LEU A 137 -3.236 -13.186 9.765 1.00 0.00 H +ATOM 2093 HD13 LEU A 137 -2.811 -12.517 8.254 1.00 0.00 H +ATOM 2094 HD21 LEU A 137 -1.833 -10.754 11.671 1.00 0.00 H +ATOM 2095 HD22 LEU A 137 -2.294 -9.785 10.321 1.00 0.00 H +ATOM 2096 HD23 LEU A 137 -3.250 -11.241 10.865 1.00 0.00 H +ATOM 2097 N THR A 138 3.228 -11.742 11.396 1.00 0.00 N +ATOM 2098 CA THR A 138 4.369 -12.138 12.312 1.00 0.00 C +ATOM 2099 C THR A 138 4.072 -12.140 13.846 1.00 0.00 C +ATOM 2100 O THR A 138 4.417 -13.136 14.529 1.00 0.00 O +ATOM 2101 CB THR A 138 5.645 -11.248 12.031 1.00 0.00 C +ATOM 2102 CG2 THR A 138 6.668 -11.035 13.134 1.00 0.00 C +ATOM 2103 OG1 THR A 138 6.343 -11.543 10.851 1.00 0.00 O +ATOM 2104 H THR A 138 3.446 -11.137 10.617 1.00 0.00 H +ATOM 2105 HA THR A 138 4.729 -13.156 12.161 1.00 0.00 H +ATOM 2106 HB THR A 138 5.320 -10.248 11.744 1.00 0.00 H +ATOM 2107 HG1 THR A 138 5.822 -12.159 10.331 1.00 0.00 H +ATOM 2108 HG21 THR A 138 7.054 -11.991 13.489 1.00 0.00 H +ATOM 2109 HG22 THR A 138 7.579 -10.570 12.757 1.00 0.00 H +ATOM 2110 HG23 THR A 138 6.260 -10.579 14.036 1.00 0.00 H +ATOM 2111 N PRO A 139 3.382 -11.116 14.380 1.00 0.00 N +ATOM 2112 CA PRO A 139 3.069 -11.087 15.870 1.00 0.00 C +ATOM 2113 C PRO A 139 2.213 -12.311 16.369 1.00 0.00 C +ATOM 2114 O PRO A 139 2.425 -12.816 17.482 1.00 0.00 O +ATOM 2115 CB PRO A 139 2.203 -9.817 16.048 1.00 0.00 C +ATOM 2116 CG PRO A 139 2.878 -8.893 15.068 1.00 0.00 C +ATOM 2117 CD PRO A 139 3.185 -9.776 13.818 1.00 0.00 C +ATOM 2118 HA PRO A 139 4.031 -10.956 16.366 1.00 0.00 H +ATOM 2119 HB2 PRO A 139 1.143 -9.943 15.826 1.00 0.00 H +ATOM 2120 HB3 PRO A 139 2.106 -9.479 17.079 1.00 0.00 H +ATOM 2121 HG2 PRO A 139 2.259 -8.029 14.827 1.00 0.00 H +ATOM 2122 HG3 PRO A 139 3.746 -8.514 15.608 1.00 0.00 H +ATOM 2123 HD2 PRO A 139 2.316 -9.802 13.159 1.00 0.00 H +ATOM 2124 HD3 PRO A 139 3.957 -9.400 13.147 1.00 0.00 H +ATOM 2125 N MET A 140 1.307 -12.721 15.525 1.00 0.00 N +ATOM 2126 CA MET A 140 0.534 -13.978 15.716 1.00 0.00 C +ATOM 2127 C MET A 140 1.373 -15.280 15.799 1.00 0.00 C +ATOM 2128 O MET A 140 0.857 -16.328 16.318 1.00 0.00 O +ATOM 2129 CB MET A 140 -0.680 -14.144 14.812 1.00 0.00 C +ATOM 2130 CG MET A 140 -1.808 -13.084 14.996 1.00 0.00 C +ATOM 2131 SD MET A 140 -2.788 -12.674 13.489 1.00 0.00 S +ATOM 2132 CE MET A 140 -3.716 -14.202 13.352 1.00 0.00 C +ATOM 2133 H MET A 140 1.342 -12.444 14.555 1.00 0.00 H +ATOM 2134 HA MET A 140 -0.025 -13.926 16.650 1.00 0.00 H +ATOM 2135 HB2 MET A 140 -0.443 -14.126 13.749 1.00 0.00 H +ATOM 2136 HB3 MET A 140 -1.093 -15.144 14.945 1.00 0.00 H +ATOM 2137 HG2 MET A 140 -2.615 -13.398 15.659 1.00 0.00 H +ATOM 2138 HG3 MET A 140 -1.284 -12.162 15.247 1.00 0.00 H +ATOM 2139 HE1 MET A 140 -4.101 -14.378 14.356 1.00 0.00 H +ATOM 2140 HE2 MET A 140 -4.474 -14.161 12.569 1.00 0.00 H +ATOM 2141 HE3 MET A 140 -3.115 -15.056 13.040 1.00 0.00 H +ATOM 2142 N LEU A 141 2.624 -15.278 15.285 1.00 0.00 N +ATOM 2143 CA LEU A 141 3.585 -16.395 15.332 1.00 0.00 C +ATOM 2144 C LEU A 141 4.623 -16.024 16.445 1.00 0.00 C +ATOM 2145 O LEU A 141 5.781 -16.083 16.084 1.00 0.00 O +ATOM 2146 CB LEU A 141 4.144 -16.595 13.862 1.00 0.00 C +ATOM 2147 CG LEU A 141 3.023 -16.736 12.752 1.00 0.00 C +ATOM 2148 CD1 LEU A 141 3.553 -16.539 11.421 1.00 0.00 C +ATOM 2149 CD2 LEU A 141 2.323 -18.029 12.902 1.00 0.00 C +ATOM 2150 H LEU A 141 2.952 -14.445 14.817 1.00 0.00 H +ATOM 2151 HA LEU A 141 3.065 -17.328 15.552 1.00 0.00 H +ATOM 2152 HB2 LEU A 141 4.823 -15.762 13.682 1.00 0.00 H +ATOM 2153 HB3 LEU A 141 4.825 -17.444 13.808 1.00 0.00 H +ATOM 2154 HG LEU A 141 2.261 -15.975 12.918 1.00 0.00 H +ATOM 2155 HD11 LEU A 141 3.698 -15.478 11.221 1.00 0.00 H +ATOM 2156 HD12 LEU A 141 4.555 -16.921 11.226 1.00 0.00 H +ATOM 2157 HD13 LEU A 141 2.801 -16.863 10.702 1.00 0.00 H +ATOM 2158 HD21 LEU A 141 2.507 -18.515 13.861 1.00 0.00 H +ATOM 2159 HD22 LEU A 141 1.252 -17.868 12.777 1.00 0.00 H +ATOM 2160 HD23 LEU A 141 2.604 -18.753 12.138 1.00 0.00 H +ATOM 2161 N GLY A 142 4.231 -15.839 17.722 1.00 0.00 N +ATOM 2162 CA GLY A 142 4.927 -15.802 18.987 1.00 0.00 C +ATOM 2163 C GLY A 142 5.935 -14.641 19.056 1.00 0.00 C +ATOM 2164 O GLY A 142 7.086 -14.844 19.439 1.00 0.00 O +ATOM 2165 H GLY A 142 3.243 -16.021 17.826 1.00 0.00 H +ATOM 2166 HA2 GLY A 142 4.223 -15.513 19.768 1.00 0.00 H +ATOM 2167 HA3 GLY A 142 5.363 -16.787 19.154 1.00 0.00 H +ATOM 2168 N TRP A 143 5.548 -13.491 18.499 1.00 0.00 N +ATOM 2169 CA TRP A 143 6.260 -12.214 18.726 1.00 0.00 C +ATOM 2170 C TRP A 143 5.180 -11.264 19.003 1.00 0.00 C +ATOM 2171 O TRP A 143 4.998 -10.319 18.289 1.00 0.00 O +ATOM 2172 CB TRP A 143 7.168 -11.981 17.500 1.00 0.00 C +ATOM 2173 CG TRP A 143 8.101 -10.779 17.514 1.00 0.00 C +ATOM 2174 CD1 TRP A 143 8.241 -9.849 18.491 1.00 0.00 C +ATOM 2175 CD2 TRP A 143 9.032 -10.345 16.426 1.00 0.00 C +ATOM 2176 CE2 TRP A 143 9.573 -9.132 16.799 1.00 0.00 C +ATOM 2177 CE3 TRP A 143 9.411 -10.900 15.207 1.00 0.00 C +ATOM 2178 NE1 TRP A 143 9.079 -8.881 18.054 1.00 0.00 N +ATOM 2179 CZ2 TRP A 143 10.540 -8.494 15.976 1.00 0.00 C +ATOM 2180 CZ3 TRP A 143 10.306 -10.234 14.320 1.00 0.00 C +ATOM 2181 CH2 TRP A 143 10.900 -9.033 14.742 1.00 0.00 C +ATOM 2182 H TRP A 143 4.625 -13.469 18.091 1.00 0.00 H +ATOM 2183 HA TRP A 143 6.927 -12.218 19.588 1.00 0.00 H +ATOM 2184 HB2 TRP A 143 7.749 -12.892 17.358 1.00 0.00 H +ATOM 2185 HB3 TRP A 143 6.542 -11.977 16.608 1.00 0.00 H +ATOM 2186 HD1 TRP A 143 7.761 -9.875 19.458 1.00 0.00 H +ATOM 2187 HE1 TRP A 143 9.306 -8.021 18.534 1.00 0.00 H +ATOM 2188 HE3 TRP A 143 9.085 -11.875 14.876 1.00 0.00 H +ATOM 2189 HZ2 TRP A 143 11.068 -7.584 16.217 1.00 0.00 H +ATOM 2190 HZ3 TRP A 143 10.558 -10.734 13.396 1.00 0.00 H +ATOM 2191 HH2 TRP A 143 11.651 -8.579 14.113 1.00 0.00 H +ATOM 2192 N ASN A 144 4.541 -11.329 20.181 1.00 0.00 N +ATOM 2193 CA ASN A 144 3.440 -10.503 20.782 1.00 0.00 C +ATOM 2194 C ASN A 144 3.749 -10.096 22.173 1.00 0.00 C +ATOM 2195 O ASN A 144 4.726 -10.583 22.778 1.00 0.00 O +ATOM 2196 CB ASN A 144 2.122 -11.336 20.667 1.00 0.00 C +ATOM 2197 CG ASN A 144 2.168 -12.680 21.356 1.00 0.00 C +ATOM 2198 ND2 ASN A 144 2.106 -13.798 20.583 1.00 0.00 N +ATOM 2199 OD1 ASN A 144 2.253 -12.788 22.566 1.00 0.00 O +ATOM 2200 H ASN A 144 5.007 -11.969 20.807 1.00 0.00 H +ATOM 2201 HA ASN A 144 3.440 -9.598 20.174 1.00 0.00 H +ATOM 2202 HB2 ASN A 144 1.308 -10.733 21.070 1.00 0.00 H +ATOM 2203 HB3 ASN A 144 2.005 -11.548 19.604 1.00 0.00 H +ATOM 2204 HD21 ASN A 144 1.897 -13.804 19.595 1.00 0.00 H +ATOM 2205 HD22 ASN A 144 2.174 -14.758 20.888 1.00 0.00 H +ATOM 2206 N ASN A 145 2.889 -9.204 22.662 1.00 0.00 N +ATOM 2207 CA ASN A 145 3.041 -8.672 24.042 1.00 0.00 C +ATOM 2208 C ASN A 145 2.150 -9.437 25.039 1.00 0.00 C +ATOM 2209 O ASN A 145 2.146 -9.098 26.235 1.00 0.00 O +ATOM 2210 CB ASN A 145 2.670 -7.166 24.028 1.00 0.00 C +ATOM 2211 CG ASN A 145 3.697 -6.313 23.320 1.00 0.00 C +ATOM 2212 ND2 ASN A 145 3.153 -5.208 22.873 1.00 0.00 N +ATOM 2213 OD1 ASN A 145 4.912 -6.651 23.257 1.00 0.00 O +ATOM 2214 H ASN A 145 2.048 -8.888 22.199 1.00 0.00 H +ATOM 2215 HA ASN A 145 4.100 -8.733 24.293 1.00 0.00 H +ATOM 2216 HB2 ASN A 145 1.679 -7.021 23.600 1.00 0.00 H +ATOM 2217 HB3 ASN A 145 2.668 -6.769 25.043 1.00 0.00 H +ATOM 2218 HD21 ASN A 145 2.196 -5.002 23.121 1.00 0.00 H +ATOM 2219 HD22 ASN A 145 3.686 -4.647 22.223 1.00 0.00 H +ATOM 2220 N CYS A 146 1.325 -10.393 24.532 1.00 0.00 N +ATOM 2221 CA CYS A 146 0.222 -10.909 25.340 1.00 0.00 C +ATOM 2222 C CYS A 146 0.522 -11.956 26.367 1.00 0.00 C +ATOM 2223 O CYS A 146 -0.409 -12.491 26.937 1.00 0.00 O +ATOM 2224 CB CYS A 146 -0.833 -11.471 24.375 1.00 0.00 C +ATOM 2225 SG CYS A 146 -1.545 -10.073 23.454 1.00 0.00 S +ATOM 2226 H CYS A 146 1.249 -10.642 23.557 1.00 0.00 H +ATOM 2227 HA CYS A 146 -0.175 -10.101 25.954 1.00 0.00 H +ATOM 2228 HB2 CYS A 146 -0.404 -12.133 23.623 1.00 0.00 H +ATOM 2229 HB3 CYS A 146 -1.660 -12.076 24.746 1.00 0.00 H +ATOM 2230 N GLY A 147 1.788 -12.159 26.707 1.00 0.00 N +ATOM 2231 CA GLY A 147 2.192 -12.844 27.930 1.00 0.00 C +ATOM 2232 C GLY A 147 2.087 -11.836 29.071 1.00 0.00 C +ATOM 2233 O GLY A 147 1.855 -12.264 30.185 1.00 0.00 O +ATOM 2234 H GLY A 147 2.558 -11.721 26.221 1.00 0.00 H +ATOM 2235 HA2 GLY A 147 1.559 -13.714 28.101 1.00 0.00 H +ATOM 2236 HA3 GLY A 147 3.211 -13.209 27.803 1.00 0.00 H +ATOM 2237 N GLN A 148 2.138 -10.518 28.841 1.00 0.00 N +ATOM 2238 CA GLN A 148 1.891 -9.439 29.822 1.00 0.00 C +ATOM 2239 C GLN A 148 0.653 -8.574 29.372 1.00 0.00 C +ATOM 2240 O GLN A 148 0.776 -7.477 28.800 1.00 0.00 O +ATOM 2241 CB GLN A 148 3.199 -8.575 30.028 1.00 0.00 C +ATOM 2242 CG GLN A 148 4.294 -9.109 31.011 1.00 0.00 C +ATOM 2243 CD GLN A 148 5.569 -8.188 31.040 1.00 0.00 C +ATOM 2244 NE2 GLN A 148 5.565 -7.116 31.839 1.00 0.00 N +ATOM 2245 OE1 GLN A 148 6.645 -8.463 30.499 1.00 0.00 O +ATOM 2246 H GLN A 148 2.117 -10.177 27.890 1.00 0.00 H +ATOM 2247 HA GLN A 148 1.500 -9.755 30.789 1.00 0.00 H +ATOM 2248 HB2 GLN A 148 3.686 -8.432 29.063 1.00 0.00 H +ATOM 2249 HB3 GLN A 148 2.841 -7.610 30.386 1.00 0.00 H +ATOM 2250 HG2 GLN A 148 3.891 -9.222 32.017 1.00 0.00 H +ATOM 2251 HG3 GLN A 148 4.553 -10.132 30.738 1.00 0.00 H +ATOM 2252 HE21 GLN A 148 4.777 -6.867 32.420 1.00 0.00 H +ATOM 2253 HE22 GLN A 148 6.408 -6.566 31.922 1.00 0.00 H +ATOM 2254 N PRO A 149 -0.547 -9.185 29.448 1.00 0.00 N +ATOM 2255 CA PRO A 149 -1.754 -8.396 29.184 1.00 0.00 C +ATOM 2256 C PRO A 149 -2.033 -7.295 30.217 1.00 0.00 C +ATOM 2257 O PRO A 149 -1.880 -7.579 31.420 1.00 0.00 O +ATOM 2258 CB PRO A 149 -2.820 -9.422 29.153 1.00 0.00 C +ATOM 2259 CG PRO A 149 -2.409 -10.483 30.212 1.00 0.00 C +ATOM 2260 CD PRO A 149 -0.880 -10.533 29.922 1.00 0.00 C +ATOM 2261 HA PRO A 149 -1.687 -8.044 28.155 1.00 0.00 H +ATOM 2262 HB2 PRO A 149 -3.833 -9.079 29.360 1.00 0.00 H +ATOM 2263 HB3 PRO A 149 -2.818 -9.857 28.154 1.00 0.00 H +ATOM 2264 HG2 PRO A 149 -2.650 -10.144 31.220 1.00 0.00 H +ATOM 2265 HG3 PRO A 149 -2.973 -11.396 30.019 1.00 0.00 H +ATOM 2266 HD2 PRO A 149 -0.235 -10.949 30.696 1.00 0.00 H +ATOM 2267 HD3 PRO A 149 -0.633 -11.167 29.071 1.00 0.00 H +ATOM 2268 N LYS A 150 -2.311 -6.071 29.767 1.00 0.00 N +ATOM 2269 CA LYS A 150 -2.585 -4.961 30.709 1.00 0.00 C +ATOM 2270 C LYS A 150 -4.009 -4.870 31.214 1.00 0.00 C +ATOM 2271 O LYS A 150 -4.734 -4.033 30.690 1.00 0.00 O +ATOM 2272 CB LYS A 150 -2.118 -3.698 30.066 1.00 0.00 C +ATOM 2273 CG LYS A 150 -0.622 -3.571 29.580 1.00 0.00 C +ATOM 2274 CD LYS A 150 -0.330 -2.130 28.980 1.00 0.00 C +ATOM 2275 CE LYS A 150 1.066 -2.083 28.442 1.00 0.00 C +ATOM 2276 NZ LYS A 150 1.312 -0.929 27.642 1.00 0.00 N1+ +ATOM 2277 H LYS A 150 -2.354 -5.877 28.776 1.00 0.00 H +ATOM 2278 HA LYS A 150 -1.967 -5.163 31.584 1.00 0.00 H +ATOM 2279 HB2 LYS A 150 -2.711 -3.498 29.173 1.00 0.00 H +ATOM 2280 HB3 LYS A 150 -2.435 -2.874 30.705 1.00 0.00 H +ATOM 2281 HG2 LYS A 150 0.026 -3.838 30.414 1.00 0.00 H +ATOM 2282 HG3 LYS A 150 -0.405 -4.341 28.840 1.00 0.00 H +ATOM 2283 HD2 LYS A 150 -1.110 -1.934 28.244 1.00 0.00 H +ATOM 2284 HD3 LYS A 150 -0.436 -1.457 29.831 1.00 0.00 H +ATOM 2285 HE2 LYS A 150 1.785 -2.024 29.259 1.00 0.00 H +ATOM 2286 HE3 LYS A 150 1.254 -2.963 27.827 1.00 0.00 H +ATOM 2287 HZ1 LYS A 150 0.763 -0.879 26.796 1.00 0.00 H +ATOM 2288 HZ2 LYS A 150 1.136 -0.090 28.177 1.00 0.00 H +ATOM 2289 HZ3 LYS A 150 2.302 -0.974 27.443 1.00 0.00 H +ATOM 2290 N GLU A 151 -4.442 -5.767 32.129 1.00 0.00 N +ATOM 2291 CA GLU A 151 -5.868 -5.925 32.488 1.00 0.00 C +ATOM 2292 C GLU A 151 -6.347 -4.823 33.444 1.00 0.00 C +ATOM 2293 O GLU A 151 -7.560 -4.572 33.416 1.00 0.00 O +ATOM 2294 CB GLU A 151 -6.184 -7.355 33.114 1.00 0.00 C +ATOM 2295 CG GLU A 151 -5.856 -8.504 32.176 1.00 0.00 C +ATOM 2296 CD GLU A 151 -5.990 -9.902 32.768 1.00 0.00 C +ATOM 2297 OE1 GLU A 151 -6.371 -10.024 33.955 1.00 0.00 O +ATOM 2298 OE2 GLU A 151 -5.858 -10.914 32.082 1.00 0.00 O1- +ATOM 2299 H GLU A 151 -3.844 -6.412 32.624 1.00 0.00 H +ATOM 2300 HA GLU A 151 -6.512 -5.834 31.614 1.00 0.00 H +ATOM 2301 HB2 GLU A 151 -5.768 -7.544 34.104 1.00 0.00 H +ATOM 2302 HB3 GLU A 151 -7.260 -7.371 33.283 1.00 0.00 H +ATOM 2303 HG2 GLU A 151 -6.562 -8.462 31.346 1.00 0.00 H +ATOM 2304 HG3 GLU A 151 -4.898 -8.457 31.660 1.00 0.00 H +ATOM 2305 N GLY A 152 -5.423 -4.113 34.077 1.00 0.00 N +ATOM 2306 CA GLY A 152 -5.659 -2.867 34.835 1.00 0.00 C +ATOM 2307 C GLY A 152 -6.501 -1.790 34.134 1.00 0.00 C +ATOM 2308 O GLY A 152 -7.515 -1.341 34.708 1.00 0.00 O +ATOM 2309 H GLY A 152 -4.488 -4.324 33.758 1.00 0.00 H +ATOM 2310 HA2 GLY A 152 -6.277 -3.222 35.660 1.00 0.00 H +ATOM 2311 HA3 GLY A 152 -4.752 -2.394 35.212 1.00 0.00 H +ATOM 2312 N LYS A 153 -6.177 -1.454 32.847 1.00 0.00 N +ATOM 2313 CA LYS A 153 -6.885 -0.518 31.985 1.00 0.00 C +ATOM 2314 C LYS A 153 -8.225 -1.110 31.558 1.00 0.00 C +ATOM 2315 O LYS A 153 -9.161 -0.344 31.213 1.00 0.00 O +ATOM 2316 CB LYS A 153 -6.034 -0.322 30.721 1.00 0.00 C +ATOM 2317 CG LYS A 153 -4.492 0.051 30.885 1.00 0.00 C +ATOM 2318 CD LYS A 153 -3.587 -0.172 29.632 1.00 0.00 C +ATOM 2319 CE LYS A 153 -3.860 0.981 28.583 1.00 0.00 C +ATOM 2320 NZ LYS A 153 -2.802 0.932 27.644 1.00 0.00 N1+ +ATOM 2321 H LYS A 153 -5.432 -1.953 32.382 1.00 0.00 H +ATOM 2322 HA LYS A 153 -6.871 0.452 32.483 1.00 0.00 H +ATOM 2323 HB2 LYS A 153 -6.115 -1.337 30.332 1.00 0.00 H +ATOM 2324 HB3 LYS A 153 -6.527 0.365 30.033 1.00 0.00 H +ATOM 2325 HG2 LYS A 153 -4.438 1.123 31.073 1.00 0.00 H +ATOM 2326 HG3 LYS A 153 -4.079 -0.582 31.671 1.00 0.00 H +ATOM 2327 HD2 LYS A 153 -2.524 -0.069 29.851 1.00 0.00 H +ATOM 2328 HD3 LYS A 153 -3.817 -1.134 29.175 1.00 0.00 H +ATOM 2329 HE2 LYS A 153 -4.770 0.720 28.044 1.00 0.00 H +ATOM 2330 HE3 LYS A 153 -3.955 1.983 29.003 1.00 0.00 H +ATOM 2331 HZ1 LYS A 153 -2.813 0.173 26.978 1.00 0.00 H +ATOM 2332 HZ2 LYS A 153 -2.843 1.704 26.995 1.00 0.00 H +ATOM 2333 HZ3 LYS A 153 -1.912 1.042 28.108 1.00 0.00 H +ATOM 2334 N ALA A 154 -8.413 -2.430 31.546 1.00 0.00 N +ATOM 2335 CA ALA A 154 -9.682 -3.063 31.104 1.00 0.00 C +ATOM 2336 C ALA A 154 -10.673 -3.092 32.257 1.00 0.00 C +ATOM 2337 O ALA A 154 -11.879 -3.115 31.991 1.00 0.00 O +ATOM 2338 CB ALA A 154 -9.479 -4.502 30.743 1.00 0.00 C +ATOM 2339 H ALA A 154 -7.695 -3.139 31.601 1.00 0.00 H +ATOM 2340 HA ALA A 154 -10.089 -2.430 30.316 1.00 0.00 H +ATOM 2341 HB1 ALA A 154 -9.450 -5.110 31.648 1.00 0.00 H +ATOM 2342 HB2 ALA A 154 -10.152 -4.867 29.967 1.00 0.00 H +ATOM 2343 HB3 ALA A 154 -8.503 -4.516 30.257 1.00 0.00 H +ATOM 2344 N HIS A 155 -10.172 -3.147 33.465 1.00 0.00 N +ATOM 2345 CA HIS A 155 -10.988 -3.346 34.730 1.00 0.00 C +ATOM 2346 C HIS A 155 -11.774 -2.016 35.010 1.00 0.00 C +ATOM 2347 O HIS A 155 -12.977 -2.007 35.177 1.00 0.00 O +ATOM 2348 CB HIS A 155 -10.144 -3.798 35.955 1.00 0.00 C +ATOM 2349 CG HIS A 155 -9.918 -5.275 36.043 1.00 0.00 C +ATOM 2350 CD2 HIS A 155 -8.730 -5.993 36.081 1.00 0.00 C +ATOM 2351 ND1 HIS A 155 -11.010 -6.148 35.998 1.00 0.00 N +ATOM 2352 CE1 HIS A 155 -10.406 -7.353 36.007 1.00 0.00 C +ATOM 2353 NE2 HIS A 155 -9.063 -7.296 36.191 1.00 0.00 N +ATOM 2354 H HIS A 155 -9.195 -3.026 33.691 1.00 0.00 H +ATOM 2355 HA HIS A 155 -11.752 -4.081 34.476 1.00 0.00 H +ATOM 2356 HB2 HIS A 155 -9.220 -3.244 36.120 1.00 0.00 H +ATOM 2357 HB3 HIS A 155 -10.758 -3.573 36.827 1.00 0.00 H +ATOM 2358 HD2 HIS A 155 -7.710 -5.644 36.015 1.00 0.00 H +ATOM 2359 HE1 HIS A 155 -10.810 -8.326 35.768 1.00 0.00 H +ATOM 2360 HE2 HIS A 155 -8.386 -8.046 36.207 1.00 0.00 H +ATOM 2361 N SER A 156 -11.003 -0.860 35.079 1.00 0.00 N +ATOM 2362 CA SER A 156 -11.584 0.469 34.958 1.00 0.00 C +ATOM 2363 C SER A 156 -12.518 0.737 33.716 1.00 0.00 C +ATOM 2364 O SER A 156 -13.414 1.551 33.934 1.00 0.00 O +ATOM 2365 CB SER A 156 -10.447 1.517 34.990 1.00 0.00 C +ATOM 2366 OG SER A 156 -9.340 1.272 34.157 1.00 0.00 O +ATOM 2367 H SER A 156 -10.021 -0.938 34.854 1.00 0.00 H +ATOM 2368 HA SER A 156 -12.176 0.627 35.860 1.00 0.00 H +ATOM 2369 HB2 SER A 156 -10.720 2.504 34.617 1.00 0.00 H +ATOM 2370 HB3 SER A 156 -10.189 1.766 36.019 1.00 0.00 H +ATOM 2371 HG SER A 156 -8.579 1.476 34.705 1.00 0.00 H +ATOM 2372 N GLN A 157 -12.288 0.166 32.515 1.00 0.00 N +ATOM 2373 CA GLN A 157 -13.306 0.307 31.462 1.00 0.00 C +ATOM 2374 C GLN A 157 -14.587 -0.478 31.793 1.00 0.00 C +ATOM 2375 O GLN A 157 -15.638 -0.065 31.361 1.00 0.00 O +ATOM 2376 CB GLN A 157 -12.746 -0.070 30.076 1.00 0.00 C +ATOM 2377 CG GLN A 157 -11.793 0.968 29.462 1.00 0.00 C +ATOM 2378 CD GLN A 157 -11.476 0.758 27.955 1.00 0.00 C +ATOM 2379 NE2 GLN A 157 -11.712 -0.483 27.483 1.00 0.00 N +ATOM 2380 OE1 GLN A 157 -11.187 1.679 27.187 1.00 0.00 O +ATOM 2381 H GLN A 157 -11.654 -0.614 32.414 1.00 0.00 H +ATOM 2382 HA GLN A 157 -13.618 1.341 31.311 1.00 0.00 H +ATOM 2383 HB2 GLN A 157 -12.184 -1.001 30.158 1.00 0.00 H +ATOM 2384 HB3 GLN A 157 -13.614 -0.297 29.456 1.00 0.00 H +ATOM 2385 HG2 GLN A 157 -12.239 1.951 29.620 1.00 0.00 H +ATOM 2386 HG3 GLN A 157 -10.863 0.976 30.031 1.00 0.00 H +ATOM 2387 HE21 GLN A 157 -12.089 -1.249 28.022 1.00 0.00 H +ATOM 2388 HE22 GLN A 157 -11.537 -0.738 26.521 1.00 0.00 H +ATOM 2389 N GLY A 158 -14.501 -1.672 32.453 1.00 0.00 N +ATOM 2390 CA GLY A 158 -15.659 -2.561 32.920 1.00 0.00 C +ATOM 2391 C GLY A 158 -15.685 -3.841 32.098 1.00 0.00 C +ATOM 2392 O GLY A 158 -16.677 -4.464 32.118 1.00 0.00 O +ATOM 2393 H GLY A 158 -13.589 -2.070 32.622 1.00 0.00 H +ATOM 2394 HA2 GLY A 158 -15.721 -2.763 33.990 1.00 0.00 H +ATOM 2395 HA3 GLY A 158 -16.563 -1.978 32.744 1.00 0.00 H +ATOM 2396 N CYS A 159 -14.572 -4.154 31.437 1.00 0.00 N +ATOM 2397 CA CYS A 159 -14.487 -5.351 30.643 1.00 0.00 C +ATOM 2398 C CYS A 159 -14.494 -6.642 31.413 1.00 0.00 C +ATOM 2399 O CYS A 159 -14.248 -6.654 32.609 1.00 0.00 O +ATOM 2400 CB CYS A 159 -13.151 -5.317 29.776 1.00 0.00 C +ATOM 2401 SG CYS A 159 -12.965 -3.865 28.699 1.00 0.00 S +ATOM 2402 H CYS A 159 -13.720 -3.625 31.560 1.00 0.00 H +ATOM 2403 HA CYS A 159 -15.323 -5.351 29.945 1.00 0.00 H +ATOM 2404 HB2 CYS A 159 -12.360 -5.343 30.525 1.00 0.00 H +ATOM 2405 HB3 CYS A 159 -12.960 -6.213 29.185 1.00 0.00 H +ATOM 2406 N GLY A 160 -14.848 -7.752 30.792 1.00 0.00 N +ATOM 2407 CA GLY A 160 -14.839 -9.084 31.370 1.00 0.00 C +ATOM 2408 C GLY A 160 -13.485 -9.590 31.753 1.00 0.00 C +ATOM 2409 O GLY A 160 -12.475 -9.097 31.282 1.00 0.00 O +ATOM 2410 H GLY A 160 -14.943 -7.695 29.788 1.00 0.00 H +ATOM 2411 HA2 GLY A 160 -15.669 -9.146 32.075 1.00 0.00 H +ATOM 2412 HA3 GLY A 160 -15.142 -9.857 30.664 1.00 0.00 H +ATOM 2413 N GLU A 161 -13.499 -10.642 32.615 1.00 0.00 N +ATOM 2414 CA GLU A 161 -12.270 -11.348 33.013 1.00 0.00 C +ATOM 2415 C GLU A 161 -11.574 -11.888 31.725 1.00 0.00 C +ATOM 2416 O GLU A 161 -12.343 -12.370 30.865 1.00 0.00 O +ATOM 2417 CB GLU A 161 -12.595 -12.386 34.089 1.00 0.00 C +ATOM 2418 CG GLU A 161 -13.148 -11.711 35.382 1.00 0.00 C +ATOM 2419 CD GLU A 161 -13.318 -12.783 36.411 1.00 0.00 C +ATOM 2420 OE1 GLU A 161 -12.346 -13.168 37.085 1.00 0.00 O +ATOM 2421 OE2 GLU A 161 -14.432 -13.406 36.474 1.00 0.00 O1- +ATOM 2422 H GLU A 161 -14.351 -10.998 33.024 1.00 0.00 H +ATOM 2423 HA GLU A 161 -11.513 -10.723 33.486 1.00 0.00 H +ATOM 2424 HB2 GLU A 161 -13.188 -13.167 33.613 1.00 0.00 H +ATOM 2425 HB3 GLU A 161 -11.767 -13.066 34.282 1.00 0.00 H +ATOM 2426 HG2 GLU A 161 -12.569 -10.852 35.722 1.00 0.00 H +ATOM 2427 HG3 GLU A 161 -14.105 -11.254 35.129 1.00 0.00 H +ATOM 2428 N GLY A 162 -10.226 -11.953 31.561 1.00 0.00 N +ATOM 2429 CA GLY A 162 -9.519 -12.513 30.385 1.00 0.00 C +ATOM 2430 C GLY A 162 -9.382 -11.493 29.266 1.00 0.00 C +ATOM 2431 O GLY A 162 -9.115 -11.939 28.109 1.00 0.00 O +ATOM 2432 H GLY A 162 -9.657 -11.444 32.222 1.00 0.00 H +ATOM 2433 HA2 GLY A 162 -8.552 -12.883 30.727 1.00 0.00 H +ATOM 2434 HA3 GLY A 162 -10.060 -13.341 29.927 1.00 0.00 H +ATOM 2435 N GLN A 163 -9.672 -10.207 29.397 1.00 0.00 N +ATOM 2436 CA GLN A 163 -9.806 -9.282 28.305 1.00 0.00 C +ATOM 2437 C GLN A 163 -8.795 -8.108 28.538 1.00 0.00 C +ATOM 2438 O GLN A 163 -8.670 -7.640 29.623 1.00 0.00 O +ATOM 2439 CB GLN A 163 -11.282 -8.734 28.238 1.00 0.00 C +ATOM 2440 CG GLN A 163 -12.237 -9.895 27.676 1.00 0.00 C +ATOM 2441 CD GLN A 163 -13.700 -9.439 27.624 1.00 0.00 C +ATOM 2442 NE2 GLN A 163 -14.499 -10.178 26.858 1.00 0.00 N +ATOM 2443 OE1 GLN A 163 -14.145 -8.421 28.078 1.00 0.00 O +ATOM 2444 H GLN A 163 -9.977 -9.841 30.288 1.00 0.00 H +ATOM 2445 HA GLN A 163 -9.642 -9.705 27.314 1.00 0.00 H +ATOM 2446 HB2 GLN A 163 -11.503 -8.222 29.175 1.00 0.00 H +ATOM 2447 HB3 GLN A 163 -11.244 -7.757 27.757 1.00 0.00 H +ATOM 2448 HG2 GLN A 163 -11.960 -10.244 26.681 1.00 0.00 H +ATOM 2449 HG3 GLN A 163 -12.151 -10.776 28.312 1.00 0.00 H +ATOM 2450 HE21 GLN A 163 -14.164 -10.973 26.333 1.00 0.00 H +ATOM 2451 HE22 GLN A 163 -15.501 -10.051 26.857 1.00 0.00 H +ATOM 2452 N VAL A 164 -8.206 -7.547 27.507 1.00 0.00 N +ATOM 2453 CA VAL A 164 -7.660 -6.146 27.603 1.00 0.00 C +ATOM 2454 C VAL A 164 -8.578 -5.137 26.895 1.00 0.00 C +ATOM 2455 O VAL A 164 -9.426 -5.490 26.097 1.00 0.00 O +ATOM 2456 CB VAL A 164 -6.317 -6.098 26.824 1.00 0.00 C +ATOM 2457 CG1 VAL A 164 -5.302 -7.012 27.592 1.00 0.00 C +ATOM 2458 CG2 VAL A 164 -6.339 -6.497 25.396 1.00 0.00 C +ATOM 2459 H VAL A 164 -8.446 -8.003 26.639 1.00 0.00 H +ATOM 2460 HA VAL A 164 -7.597 -5.730 28.608 1.00 0.00 H +ATOM 2461 HB VAL A 164 -5.975 -5.063 26.813 1.00 0.00 H +ATOM 2462 HG11 VAL A 164 -5.710 -7.948 27.974 1.00 0.00 H +ATOM 2463 HG12 VAL A 164 -4.350 -7.270 27.128 1.00 0.00 H +ATOM 2464 HG13 VAL A 164 -4.940 -6.489 28.478 1.00 0.00 H +ATOM 2465 HG21 VAL A 164 -5.283 -6.633 25.165 1.00 0.00 H +ATOM 2466 HG22 VAL A 164 -6.751 -7.480 25.167 1.00 0.00 H +ATOM 2467 HG23 VAL A 164 -6.671 -5.679 24.756 1.00 0.00 H +ATOM 2468 N ALA A 165 -8.208 -3.884 27.053 1.00 0.00 N +ATOM 2469 CA ALA A 165 -8.585 -2.712 26.259 1.00 0.00 C +ATOM 2470 C ALA A 165 -7.756 -2.735 25.022 1.00 0.00 C +ATOM 2471 O ALA A 165 -6.476 -2.600 25.111 1.00 0.00 O +ATOM 2472 CB ALA A 165 -8.399 -1.374 26.918 1.00 0.00 C +ATOM 2473 H ALA A 165 -7.374 -3.632 27.564 1.00 0.00 H +ATOM 2474 HA ALA A 165 -9.626 -2.694 25.937 1.00 0.00 H +ATOM 2475 HB1 ALA A 165 -8.664 -0.522 26.293 1.00 0.00 H +ATOM 2476 HB2 ALA A 165 -8.975 -1.211 27.829 1.00 0.00 H +ATOM 2477 HB3 ALA A 165 -7.394 -1.204 27.303 1.00 0.00 H +ATOM 2478 N CYS A 166 -8.369 -3.200 23.944 1.00 0.00 N +ATOM 2479 CA CYS A 166 -7.754 -3.581 22.702 1.00 0.00 C +ATOM 2480 C CYS A 166 -7.324 -2.323 21.897 1.00 0.00 C +ATOM 2481 O CYS A 166 -8.173 -1.655 21.378 1.00 0.00 O +ATOM 2482 CB CYS A 166 -8.766 -4.358 21.900 1.00 0.00 C +ATOM 2483 SG CYS A 166 -8.293 -4.823 20.232 1.00 0.00 S +ATOM 2484 H CYS A 166 -9.370 -3.338 23.931 1.00 0.00 H +ATOM 2485 HA CYS A 166 -6.841 -4.130 22.936 1.00 0.00 H +ATOM 2486 HB2 CYS A 166 -8.874 -5.374 22.279 1.00 0.00 H +ATOM 2487 HB3 CYS A 166 -9.719 -3.851 21.748 1.00 0.00 H +ATOM 2488 N LEU A 167 -6.077 -1.939 21.895 1.00 0.00 N +ATOM 2489 CA LEU A 167 -5.309 -0.885 21.331 1.00 0.00 C +ATOM 2490 C LEU A 167 -4.115 -1.602 20.648 1.00 0.00 C +ATOM 2491 O LEU A 167 -3.471 -2.511 21.125 1.00 0.00 O +ATOM 2492 CB LEU A 167 -4.877 0.051 22.462 1.00 0.00 C +ATOM 2493 CG LEU A 167 -5.920 0.928 23.111 1.00 0.00 C +ATOM 2494 CD1 LEU A 167 -5.413 1.363 24.509 1.00 0.00 C +ATOM 2495 CD2 LEU A 167 -6.331 2.087 22.227 1.00 0.00 C +ATOM 2496 H LEU A 167 -5.375 -2.617 22.156 1.00 0.00 H +ATOM 2497 HA LEU A 167 -5.964 -0.351 20.642 1.00 0.00 H +ATOM 2498 HB2 LEU A 167 -4.451 -0.677 23.152 1.00 0.00 H +ATOM 2499 HB3 LEU A 167 -3.999 0.684 22.330 1.00 0.00 H +ATOM 2500 HG LEU A 167 -6.815 0.334 23.299 1.00 0.00 H +ATOM 2501 HD11 LEU A 167 -4.663 0.705 24.947 1.00 0.00 H +ATOM 2502 HD12 LEU A 167 -4.873 2.306 24.425 1.00 0.00 H +ATOM 2503 HD13 LEU A 167 -6.233 1.533 25.207 1.00 0.00 H +ATOM 2504 HD21 LEU A 167 -7.370 2.099 21.897 1.00 0.00 H +ATOM 2505 HD22 LEU A 167 -6.190 3.066 22.685 1.00 0.00 H +ATOM 2506 HD23 LEU A 167 -5.758 2.172 21.303 1.00 0.00 H +ATOM 2507 N PHE A 168 -3.708 -1.055 19.493 1.00 0.00 N +ATOM 2508 CA PHE A 168 -2.577 -1.508 18.660 1.00 0.00 C +ATOM 2509 C PHE A 168 -1.283 -1.763 19.457 1.00 0.00 C +ATOM 2510 O PHE A 168 -0.864 -2.908 19.652 1.00 0.00 O +ATOM 2511 CB PHE A 168 -2.375 -0.452 17.584 1.00 0.00 C +ATOM 2512 CG PHE A 168 -1.456 -0.673 16.427 1.00 0.00 C +ATOM 2513 CD1 PHE A 168 -0.124 -0.503 16.659 1.00 0.00 C +ATOM 2514 CD2 PHE A 168 -1.904 -1.141 15.210 1.00 0.00 C +ATOM 2515 CE1 PHE A 168 0.725 -0.714 15.619 1.00 0.00 C +ATOM 2516 CE2 PHE A 168 -1.070 -1.499 14.160 1.00 0.00 C +ATOM 2517 CZ PHE A 168 0.288 -1.248 14.437 1.00 0.00 C +ATOM 2518 H PHE A 168 -4.128 -0.180 19.214 1.00 0.00 H +ATOM 2519 HA PHE A 168 -2.939 -2.451 18.250 1.00 0.00 H +ATOM 2520 HB2 PHE A 168 -3.361 -0.255 17.163 1.00 0.00 H +ATOM 2521 HB3 PHE A 168 -2.101 0.465 18.105 1.00 0.00 H +ATOM 2522 HD1 PHE A 168 0.225 -0.183 17.629 1.00 0.00 H +ATOM 2523 HD2 PHE A 168 -2.935 -1.269 14.914 1.00 0.00 H +ATOM 2524 HE1 PHE A 168 1.793 -0.628 15.754 1.00 0.00 H +ATOM 2525 HE2 PHE A 168 -1.475 -1.756 13.192 1.00 0.00 H +ATOM 2526 HZ PHE A 168 0.924 -1.591 13.634 1.00 0.00 H +ATOM 2527 N GLU A 169 -0.674 -0.692 19.966 1.00 0.00 N +ATOM 2528 CA GLU A 169 0.642 -0.640 20.624 1.00 0.00 C +ATOM 2529 C GLU A 169 0.800 -1.541 21.796 1.00 0.00 C +ATOM 2530 O GLU A 169 1.918 -2.031 21.968 1.00 0.00 O +ATOM 2531 CB GLU A 169 0.934 0.790 21.014 1.00 0.00 C +ATOM 2532 CG GLU A 169 1.394 1.703 19.810 1.00 0.00 C +ATOM 2533 CD GLU A 169 1.837 3.130 20.331 1.00 0.00 C +ATOM 2534 OE1 GLU A 169 2.717 3.210 21.248 1.00 0.00 O +ATOM 2535 OE2 GLU A 169 1.343 4.120 19.762 1.00 0.00 O1- +ATOM 2536 H GLU A 169 -1.032 0.251 19.930 1.00 0.00 H +ATOM 2537 HA GLU A 169 1.347 -0.959 19.856 1.00 0.00 H +ATOM 2538 HB2 GLU A 169 0.046 1.274 21.421 1.00 0.00 H +ATOM 2539 HB3 GLU A 169 1.628 0.822 21.854 1.00 0.00 H +ATOM 2540 HG2 GLU A 169 2.289 1.354 19.294 1.00 0.00 H +ATOM 2541 HG3 GLU A 169 0.616 1.818 19.056 1.00 0.00 H +ATOM 2542 N ASP A 170 -0.352 -1.822 22.473 1.00 0.00 N +ATOM 2543 CA ASP A 170 -0.318 -2.690 23.645 1.00 0.00 C +ATOM 2544 C ASP A 170 -0.188 -4.176 23.273 1.00 0.00 C +ATOM 2545 O ASP A 170 0.209 -4.918 24.127 1.00 0.00 O +ATOM 2546 CB ASP A 170 -1.492 -2.471 24.650 1.00 0.00 C +ATOM 2547 CG ASP A 170 -1.529 -0.986 25.161 1.00 0.00 C +ATOM 2548 OD1 ASP A 170 -0.458 -0.486 25.499 1.00 0.00 O +ATOM 2549 OD2 ASP A 170 -2.660 -0.475 25.337 1.00 0.00 O1- +ATOM 2550 H ASP A 170 -1.191 -1.296 22.274 1.00 0.00 H +ATOM 2551 HA ASP A 170 0.504 -2.408 24.303 1.00 0.00 H +ATOM 2552 HB2 ASP A 170 -2.499 -2.558 24.240 1.00 0.00 H +ATOM 2553 HB3 ASP A 170 -1.402 -3.101 25.535 1.00 0.00 H +ATOM 2554 N VAL A 171 -0.551 -4.618 22.047 1.00 0.00 N +ATOM 2555 CA VAL A 171 -0.687 -6.017 21.720 1.00 0.00 C +ATOM 2556 C VAL A 171 0.443 -6.453 20.712 1.00 0.00 C +ATOM 2557 O VAL A 171 0.951 -7.603 20.782 1.00 0.00 O +ATOM 2558 CB VAL A 171 -2.107 -6.367 21.214 1.00 0.00 C +ATOM 2559 CG1 VAL A 171 -3.276 -6.168 22.185 1.00 0.00 C +ATOM 2560 CG2 VAL A 171 -2.394 -5.698 19.912 1.00 0.00 C +ATOM 2561 H VAL A 171 -0.916 -3.895 21.443 1.00 0.00 H +ATOM 2562 HA VAL A 171 -0.579 -6.697 22.565 1.00 0.00 H +ATOM 2563 HB VAL A 171 -2.056 -7.448 21.087 1.00 0.00 H +ATOM 2564 HG11 VAL A 171 -3.973 -7.005 22.179 1.00 0.00 H +ATOM 2565 HG12 VAL A 171 -2.873 -6.132 23.197 1.00 0.00 H +ATOM 2566 HG13 VAL A 171 -3.749 -5.193 22.068 1.00 0.00 H +ATOM 2567 HG21 VAL A 171 -1.798 -5.958 19.037 1.00 0.00 H +ATOM 2568 HG22 VAL A 171 -3.365 -5.937 19.479 1.00 0.00 H +ATOM 2569 HG23 VAL A 171 -2.484 -4.613 19.863 1.00 0.00 H +ATOM 2570 N VAL A 172 0.871 -5.485 19.896 1.00 0.00 N +ATOM 2571 CA VAL A 172 1.954 -5.582 18.828 1.00 0.00 C +ATOM 2572 C VAL A 172 3.212 -4.897 19.383 1.00 0.00 C +ATOM 2573 O VAL A 172 3.054 -3.756 19.765 1.00 0.00 O +ATOM 2574 CB VAL A 172 1.563 -4.863 17.518 1.00 0.00 C +ATOM 2575 CG1 VAL A 172 2.591 -4.417 16.411 1.00 0.00 C +ATOM 2576 CG2 VAL A 172 0.511 -5.661 16.754 1.00 0.00 C +ATOM 2577 H VAL A 172 0.306 -4.652 19.985 1.00 0.00 H +ATOM 2578 HA VAL A 172 2.088 -6.627 18.548 1.00 0.00 H +ATOM 2579 HB VAL A 172 1.155 -3.913 17.864 1.00 0.00 H +ATOM 2580 HG11 VAL A 172 3.001 -5.283 15.892 1.00 0.00 H +ATOM 2581 HG12 VAL A 172 2.231 -3.690 15.683 1.00 0.00 H +ATOM 2582 HG13 VAL A 172 3.463 -3.986 16.904 1.00 0.00 H +ATOM 2583 HG21 VAL A 172 -0.225 -5.817 17.542 1.00 0.00 H +ATOM 2584 HG22 VAL A 172 0.166 -5.095 15.889 1.00 0.00 H +ATOM 2585 HG23 VAL A 172 0.735 -6.705 16.535 1.00 0.00 H +ATOM 2586 N PRO A 173 4.360 -5.599 19.443 1.00 0.00 N +ATOM 2587 CA PRO A 173 5.572 -4.962 19.959 1.00 0.00 C +ATOM 2588 C PRO A 173 6.150 -3.929 18.996 1.00 0.00 C +ATOM 2589 O PRO A 173 6.162 -4.195 17.838 1.00 0.00 O +ATOM 2590 CB PRO A 173 6.512 -6.077 20.291 1.00 0.00 C +ATOM 2591 CG PRO A 173 5.981 -7.248 19.541 1.00 0.00 C +ATOM 2592 CD PRO A 173 4.557 -7.066 19.266 1.00 0.00 C +ATOM 2593 HA PRO A 173 5.313 -4.512 20.917 1.00 0.00 H +ATOM 2594 HB2 PRO A 173 7.544 -5.836 20.038 1.00 0.00 H +ATOM 2595 HB3 PRO A 173 6.458 -6.296 21.357 1.00 0.00 H +ATOM 2596 HG2 PRO A 173 6.430 -7.346 18.552 1.00 0.00 H +ATOM 2597 HG3 PRO A 173 6.218 -8.171 20.070 1.00 0.00 H +ATOM 2598 HD2 PRO A 173 4.226 -7.327 18.261 1.00 0.00 H +ATOM 2599 HD3 PRO A 173 3.928 -7.647 19.941 1.00 0.00 H +ATOM 2600 N MET A 174 6.733 -2.829 19.519 1.00 0.00 N +ATOM 2601 CA MET A 174 7.218 -1.679 18.771 1.00 0.00 C +ATOM 2602 C MET A 174 8.566 -1.968 18.166 1.00 0.00 C +ATOM 2603 O MET A 174 8.990 -1.316 17.225 1.00 0.00 O +ATOM 2604 CB MET A 174 7.201 -0.416 19.641 1.00 0.00 C +ATOM 2605 CG MET A 174 7.445 0.900 18.887 1.00 0.00 C +ATOM 2606 SD MET A 174 6.374 1.488 17.519 1.00 0.00 S +ATOM 2607 CE MET A 174 5.021 2.167 18.455 1.00 0.00 C +ATOM 2608 H MET A 174 6.744 -2.726 20.524 1.00 0.00 H +ATOM 2609 HA MET A 174 6.594 -1.386 17.926 1.00 0.00 H +ATOM 2610 HB2 MET A 174 6.189 -0.325 20.034 1.00 0.00 H +ATOM 2611 HB3 MET A 174 7.849 -0.527 20.510 1.00 0.00 H +ATOM 2612 HG2 MET A 174 7.465 1.764 19.552 1.00 0.00 H +ATOM 2613 HG3 MET A 174 8.444 0.878 18.453 1.00 0.00 H +ATOM 2614 HE1 MET A 174 4.927 1.306 19.117 1.00 0.00 H +ATOM 2615 HE2 MET A 174 5.229 3.118 18.944 1.00 0.00 H +ATOM 2616 HE3 MET A 174 4.172 2.265 17.778 1.00 0.00 H +ATOM 2617 N ASN A 175 9.203 -3.055 18.643 1.00 0.00 N +ATOM 2618 CA ASN A 175 10.567 -3.454 18.071 1.00 0.00 C +ATOM 2619 C ASN A 175 10.335 -4.225 16.758 1.00 0.00 C +ATOM 2620 O ASN A 175 11.199 -4.097 15.872 1.00 0.00 O +ATOM 2621 CB ASN A 175 11.342 -4.252 19.142 1.00 0.00 C +ATOM 2622 CG ASN A 175 10.672 -5.478 19.794 1.00 0.00 C +ATOM 2623 ND2 ASN A 175 11.015 -5.604 21.033 1.00 0.00 N +ATOM 2624 OD1 ASN A 175 9.754 -6.166 19.337 1.00 0.00 O +ATOM 2625 H ASN A 175 8.672 -3.613 19.296 1.00 0.00 H +ATOM 2626 HA ASN A 175 11.179 -2.569 17.895 1.00 0.00 H +ATOM 2627 HB2 ASN A 175 12.248 -4.702 18.736 1.00 0.00 H +ATOM 2628 HB3 ASN A 175 11.601 -3.512 19.899 1.00 0.00 H +ATOM 2629 HD21 ASN A 175 11.647 -4.891 21.368 1.00 0.00 H +ATOM 2630 HD22 ASN A 175 10.509 -6.103 21.750 1.00 0.00 H +ATOM 2631 N TYR A 176 9.189 -4.924 16.622 1.00 0.00 N +ATOM 2632 CA TYR A 176 8.797 -5.465 15.313 1.00 0.00 C +ATOM 2633 C TYR A 176 8.429 -4.315 14.407 1.00 0.00 C +ATOM 2634 O TYR A 176 8.702 -4.344 13.209 1.00 0.00 O +ATOM 2635 CB TYR A 176 7.564 -6.372 15.580 1.00 0.00 C +ATOM 2636 CG TYR A 176 6.664 -6.577 14.353 1.00 0.00 C +ATOM 2637 CD1 TYR A 176 6.945 -7.504 13.382 1.00 0.00 C +ATOM 2638 CD2 TYR A 176 5.487 -5.838 14.276 1.00 0.00 C +ATOM 2639 CE1 TYR A 176 6.164 -7.556 12.198 1.00 0.00 C +ATOM 2640 CE2 TYR A 176 4.614 -5.989 13.152 1.00 0.00 C +ATOM 2641 CZ TYR A 176 5.017 -6.782 12.070 1.00 0.00 C +ATOM 2642 OH TYR A 176 4.121 -6.960 11.061 1.00 0.00 O +ATOM 2643 H TYR A 176 8.503 -4.843 17.359 1.00 0.00 H +ATOM 2644 HA TYR A 176 9.613 -6.100 14.968 1.00 0.00 H +ATOM 2645 HB2 TYR A 176 7.980 -7.340 15.858 1.00 0.00 H +ATOM 2646 HB3 TYR A 176 7.051 -6.125 16.510 1.00 0.00 H +ATOM 2647 HD1 TYR A 176 7.826 -8.128 13.430 1.00 0.00 H +ATOM 2648 HD2 TYR A 176 5.155 -5.144 15.033 1.00 0.00 H +ATOM 2649 HE1 TYR A 176 6.460 -8.318 11.492 1.00 0.00 H +ATOM 2650 HE2 TYR A 176 3.646 -5.516 13.234 1.00 0.00 H +ATOM 2651 HH TYR A 176 4.462 -7.655 10.495 1.00 0.00 H +ATOM 2652 N MET A 177 7.841 -3.281 14.975 1.00 0.00 N +ATOM 2653 CA MET A 177 7.378 -2.119 14.170 1.00 0.00 C +ATOM 2654 C MET A 177 8.562 -1.275 13.648 1.00 0.00 C +ATOM 2655 O MET A 177 8.492 -0.907 12.484 1.00 0.00 O +ATOM 2656 CB MET A 177 6.430 -1.161 14.915 1.00 0.00 C +ATOM 2657 CG MET A 177 5.142 -1.869 15.309 1.00 0.00 C +ATOM 2658 SD MET A 177 4.225 -2.439 13.867 1.00 0.00 S +ATOM 2659 CE MET A 177 4.088 -0.988 12.843 1.00 0.00 C +ATOM 2660 H MET A 177 7.584 -3.311 15.952 1.00 0.00 H +ATOM 2661 HA MET A 177 6.868 -2.410 13.251 1.00 0.00 H +ATOM 2662 HB2 MET A 177 6.839 -0.851 15.877 1.00 0.00 H +ATOM 2663 HB3 MET A 177 6.220 -0.235 14.381 1.00 0.00 H +ATOM 2664 HG2 MET A 177 5.373 -2.719 15.950 1.00 0.00 H +ATOM 2665 HG3 MET A 177 4.502 -1.304 15.986 1.00 0.00 H +ATOM 2666 HE1 MET A 177 3.834 -0.097 13.417 1.00 0.00 H +ATOM 2667 HE2 MET A 177 5.071 -0.813 12.407 1.00 0.00 H +ATOM 2668 HE3 MET A 177 3.474 -1.118 11.953 1.00 0.00 H +ATOM 2669 N VAL A 178 9.538 -0.942 14.518 1.00 0.00 N +ATOM 2670 CA VAL A 178 10.702 -0.181 14.052 1.00 0.00 C +ATOM 2671 C VAL A 178 11.549 -1.032 13.137 1.00 0.00 C +ATOM 2672 O VAL A 178 11.842 -0.578 12.036 1.00 0.00 O +ATOM 2673 CB VAL A 178 11.556 0.333 15.253 1.00 0.00 C +ATOM 2674 CG1 VAL A 178 13.051 0.720 14.866 1.00 0.00 C +ATOM 2675 CG2 VAL A 178 10.915 1.577 15.853 1.00 0.00 C +ATOM 2676 H VAL A 178 9.323 -1.026 15.502 1.00 0.00 H +ATOM 2677 HA VAL A 178 10.535 0.754 13.517 1.00 0.00 H +ATOM 2678 HB VAL A 178 11.566 -0.452 16.008 1.00 0.00 H +ATOM 2679 HG11 VAL A 178 13.170 1.632 14.281 1.00 0.00 H +ATOM 2680 HG12 VAL A 178 13.501 1.070 15.795 1.00 0.00 H +ATOM 2681 HG13 VAL A 178 13.657 -0.058 14.401 1.00 0.00 H +ATOM 2682 HG21 VAL A 178 10.830 2.473 15.238 1.00 0.00 H +ATOM 2683 HG22 VAL A 178 9.968 1.481 16.383 1.00 0.00 H +ATOM 2684 HG23 VAL A 178 11.517 1.881 16.710 1.00 0.00 H +ATOM 2685 N TYR A 179 11.971 -2.172 13.568 1.00 0.00 N +ATOM 2686 CA TYR A 179 13.104 -2.867 12.910 1.00 0.00 C +ATOM 2687 C TYR A 179 12.598 -3.661 11.718 1.00 0.00 C +ATOM 2688 O TYR A 179 12.919 -3.294 10.562 1.00 0.00 O +ATOM 2689 CB TYR A 179 13.873 -3.605 14.045 1.00 0.00 C +ATOM 2690 CG TYR A 179 14.601 -2.705 15.046 1.00 0.00 C +ATOM 2691 CD1 TYR A 179 15.759 -1.964 14.593 1.00 0.00 C +ATOM 2692 CD2 TYR A 179 14.156 -2.534 16.345 1.00 0.00 C +ATOM 2693 CE1 TYR A 179 16.613 -1.295 15.508 1.00 0.00 C +ATOM 2694 CE2 TYR A 179 14.831 -1.658 17.229 1.00 0.00 C +ATOM 2695 CZ TYR A 179 16.054 -1.129 16.815 1.00 0.00 C +ATOM 2696 OH TYR A 179 16.796 -0.350 17.672 1.00 0.00 O +ATOM 2697 H TYR A 179 11.667 -2.483 14.480 1.00 0.00 H +ATOM 2698 HA TYR A 179 13.664 -2.100 12.375 1.00 0.00 H +ATOM 2699 HB2 TYR A 179 13.109 -4.227 14.513 1.00 0.00 H +ATOM 2700 HB3 TYR A 179 14.656 -4.271 13.682 1.00 0.00 H +ATOM 2701 HD1 TYR A 179 15.975 -1.976 13.535 1.00 0.00 H +ATOM 2702 HD2 TYR A 179 13.210 -2.976 16.622 1.00 0.00 H +ATOM 2703 HE1 TYR A 179 17.547 -0.898 15.140 1.00 0.00 H +ATOM 2704 HE2 TYR A 179 14.333 -1.531 18.179 1.00 0.00 H +ATOM 2705 HH TYR A 179 16.743 -0.710 18.560 1.00 0.00 H +ATOM 2706 N PHE A 180 11.745 -4.656 11.989 1.00 0.00 N +ATOM 2707 CA PHE A 180 11.302 -5.572 10.972 1.00 0.00 C +ATOM 2708 C PHE A 180 10.387 -5.002 9.916 1.00 0.00 C +ATOM 2709 O PHE A 180 10.491 -5.194 8.703 1.00 0.00 O +ATOM 2710 CB PHE A 180 10.559 -6.707 11.712 1.00 0.00 C +ATOM 2711 CG PHE A 180 10.183 -7.852 10.784 1.00 0.00 C +ATOM 2712 CD1 PHE A 180 8.859 -7.952 10.281 1.00 0.00 C +ATOM 2713 CD2 PHE A 180 11.138 -8.804 10.405 1.00 0.00 C +ATOM 2714 CE1 PHE A 180 8.612 -9.151 9.534 1.00 0.00 C +ATOM 2715 CE2 PHE A 180 10.886 -9.859 9.545 1.00 0.00 C +ATOM 2716 CZ PHE A 180 9.593 -10.035 9.197 1.00 0.00 C +ATOM 2717 H PHE A 180 11.349 -4.725 12.915 1.00 0.00 H +ATOM 2718 HA PHE A 180 12.062 -6.117 10.411 1.00 0.00 H +ATOM 2719 HB2 PHE A 180 11.229 -7.080 12.487 1.00 0.00 H +ATOM 2720 HB3 PHE A 180 9.642 -6.325 12.159 1.00 0.00 H +ATOM 2721 HD1 PHE A 180 8.130 -7.187 10.504 1.00 0.00 H +ATOM 2722 HD2 PHE A 180 12.128 -8.588 10.778 1.00 0.00 H +ATOM 2723 HE1 PHE A 180 7.660 -9.342 9.062 1.00 0.00 H +ATOM 2724 HE2 PHE A 180 11.727 -10.518 9.383 1.00 0.00 H +ATOM 2725 HZ PHE A 180 9.431 -10.867 8.528 1.00 0.00 H +ATOM 2726 N ASN A 181 9.479 -4.260 10.477 1.00 0.00 N +ATOM 2727 CA ASN A 181 8.404 -3.679 9.658 1.00 0.00 C +ATOM 2728 C ASN A 181 8.995 -2.456 8.935 1.00 0.00 C +ATOM 2729 O ASN A 181 8.882 -2.446 7.750 1.00 0.00 O +ATOM 2730 CB ASN A 181 7.105 -3.290 10.542 1.00 0.00 C +ATOM 2731 CG ASN A 181 5.789 -3.338 9.836 1.00 0.00 C +ATOM 2732 ND2 ASN A 181 5.025 -4.358 10.186 1.00 0.00 N +ATOM 2733 OD1 ASN A 181 5.493 -2.491 9.013 1.00 0.00 O +ATOM 2734 H ASN A 181 9.487 -4.110 11.476 1.00 0.00 H +ATOM 2735 HA ASN A 181 8.107 -4.395 8.892 1.00 0.00 H +ATOM 2736 HB2 ASN A 181 7.055 -3.995 11.372 1.00 0.00 H +ATOM 2737 HB3 ASN A 181 7.365 -2.360 11.048 1.00 0.00 H +ATOM 2738 HD21 ASN A 181 5.119 -5.068 10.898 1.00 0.00 H +ATOM 2739 HD22 ASN A 181 4.091 -4.429 9.808 1.00 0.00 H +ATOM 2740 N PHE A 182 9.614 -1.424 9.593 1.00 0.00 N +ATOM 2741 CA PHE A 182 10.308 -0.361 8.827 1.00 0.00 C +ATOM 2742 C PHE A 182 11.614 -0.815 8.207 1.00 0.00 C +ATOM 2743 O PHE A 182 11.626 -1.121 7.041 1.00 0.00 O +ATOM 2744 CB PHE A 182 10.209 0.994 9.518 1.00 0.00 C +ATOM 2745 CG PHE A 182 10.915 2.147 8.899 1.00 0.00 C +ATOM 2746 CD1 PHE A 182 10.720 2.493 7.572 1.00 0.00 C +ATOM 2747 CD2 PHE A 182 11.493 3.110 9.698 1.00 0.00 C +ATOM 2748 CE1 PHE A 182 11.136 3.677 7.028 1.00 0.00 C +ATOM 2749 CE2 PHE A 182 11.941 4.315 9.193 1.00 0.00 C +ATOM 2750 CZ PHE A 182 11.655 4.673 7.908 1.00 0.00 C +ATOM 2751 H PHE A 182 9.604 -1.427 10.603 1.00 0.00 H +ATOM 2752 HA PHE A 182 9.662 -0.195 7.965 1.00 0.00 H +ATOM 2753 HB2 PHE A 182 9.140 1.192 9.587 1.00 0.00 H +ATOM 2754 HB3 PHE A 182 10.676 1.065 10.501 1.00 0.00 H +ATOM 2755 HD1 PHE A 182 10.366 1.728 6.898 1.00 0.00 H +ATOM 2756 HD2 PHE A 182 11.751 2.985 10.739 1.00 0.00 H +ATOM 2757 HE1 PHE A 182 10.961 3.787 5.968 1.00 0.00 H +ATOM 2758 HE2 PHE A 182 12.371 5.024 9.885 1.00 0.00 H +ATOM 2759 HZ PHE A 182 11.770 5.664 7.493 1.00 0.00 H +ATOM 2760 N PHE A 183 12.682 -0.953 9.033 1.00 0.00 N +ATOM 2761 CA PHE A 183 14.068 -1.100 8.536 1.00 0.00 C +ATOM 2762 C PHE A 183 14.371 -2.049 7.443 1.00 0.00 C +ATOM 2763 O PHE A 183 15.076 -1.761 6.418 1.00 0.00 O +ATOM 2764 CB PHE A 183 15.172 -1.170 9.629 1.00 0.00 C +ATOM 2765 CG PHE A 183 15.529 0.157 10.212 1.00 0.00 C +ATOM 2766 CD1 PHE A 183 14.624 0.872 11.049 1.00 0.00 C +ATOM 2767 CD2 PHE A 183 16.650 0.895 9.665 1.00 0.00 C +ATOM 2768 CE1 PHE A 183 14.996 2.127 11.486 1.00 0.00 C +ATOM 2769 CE2 PHE A 183 16.947 2.148 10.119 1.00 0.00 C +ATOM 2770 CZ PHE A 183 16.169 2.804 11.051 1.00 0.00 C +ATOM 2771 H PHE A 183 12.559 -0.813 10.026 1.00 0.00 H +ATOM 2772 HA PHE A 183 14.224 -0.148 8.028 1.00 0.00 H +ATOM 2773 HB2 PHE A 183 14.953 -1.965 10.342 1.00 0.00 H +ATOM 2774 HB3 PHE A 183 16.108 -1.523 9.195 1.00 0.00 H +ATOM 2775 HD1 PHE A 183 13.776 0.362 11.482 1.00 0.00 H +ATOM 2776 HD2 PHE A 183 17.325 0.360 9.013 1.00 0.00 H +ATOM 2777 HE1 PHE A 183 14.409 2.632 12.240 1.00 0.00 H +ATOM 2778 HE2 PHE A 183 17.907 2.510 9.782 1.00 0.00 H +ATOM 2779 HZ PHE A 183 16.573 3.733 11.425 1.00 0.00 H +ATOM 2780 N ALA A 184 13.815 -3.258 7.616 1.00 0.00 N +ATOM 2781 CA ALA A 184 13.789 -4.344 6.601 1.00 0.00 C +ATOM 2782 C ALA A 184 12.671 -4.194 5.582 1.00 0.00 C +ATOM 2783 O ALA A 184 12.828 -3.664 4.515 1.00 0.00 O +ATOM 2784 CB ALA A 184 13.914 -5.622 7.396 1.00 0.00 C +ATOM 2785 H ALA A 184 13.225 -3.493 8.401 1.00 0.00 H +ATOM 2786 HA ALA A 184 14.741 -4.197 6.091 1.00 0.00 H +ATOM 2787 HB1 ALA A 184 14.788 -5.625 8.047 1.00 0.00 H +ATOM 2788 HB2 ALA A 184 13.096 -5.862 8.074 1.00 0.00 H +ATOM 2789 HB3 ALA A 184 13.876 -6.433 6.669 1.00 0.00 H +ATOM 2790 N CYS A 185 11.473 -4.591 5.995 1.00 0.00 N +ATOM 2791 CA CYS A 185 10.400 -4.923 5.062 1.00 0.00 C +ATOM 2792 C CYS A 185 9.767 -3.801 4.274 1.00 0.00 C +ATOM 2793 O CYS A 185 9.337 -3.952 3.168 1.00 0.00 O +ATOM 2794 CB CYS A 185 9.449 -5.900 5.689 1.00 0.00 C +ATOM 2795 SG CYS A 185 10.242 -7.430 6.060 1.00 0.00 S +ATOM 2796 H CYS A 185 11.338 -4.726 6.987 1.00 0.00 H +ATOM 2797 HA CYS A 185 10.833 -5.445 4.209 1.00 0.00 H +ATOM 2798 HB2 CYS A 185 8.966 -5.512 6.586 1.00 0.00 H +ATOM 2799 HB3 CYS A 185 8.648 -6.099 4.978 1.00 0.00 H +ATOM 2800 HG CYS A 185 10.250 -7.282 7.388 1.00 0.00 H +ATOM 2801 N VAL A 186 9.617 -2.707 4.923 1.00 0.00 N +ATOM 2802 CA VAL A 186 9.116 -1.517 4.262 1.00 0.00 C +ATOM 2803 C VAL A 186 10.301 -0.764 3.647 1.00 0.00 C +ATOM 2804 O VAL A 186 10.290 -0.369 2.490 1.00 0.00 O +ATOM 2805 CB VAL A 186 8.282 -0.614 5.264 1.00 0.00 C +ATOM 2806 CG1 VAL A 186 7.911 0.716 4.786 1.00 0.00 C +ATOM 2807 CG2 VAL A 186 7.078 -1.391 5.923 1.00 0.00 C +ATOM 2808 H VAL A 186 10.036 -2.605 5.836 1.00 0.00 H +ATOM 2809 HA VAL A 186 8.493 -1.759 3.400 1.00 0.00 H +ATOM 2810 HB VAL A 186 9.004 -0.407 6.055 1.00 0.00 H +ATOM 2811 HG11 VAL A 186 8.733 1.249 4.307 1.00 0.00 H +ATOM 2812 HG12 VAL A 186 7.102 0.709 4.055 1.00 0.00 H +ATOM 2813 HG13 VAL A 186 7.701 1.381 5.624 1.00 0.00 H +ATOM 2814 HG21 VAL A 186 7.165 -2.476 5.868 1.00 0.00 H +ATOM 2815 HG22 VAL A 186 6.972 -0.958 6.917 1.00 0.00 H +ATOM 2816 HG23 VAL A 186 6.149 -1.232 5.376 1.00 0.00 H +ATOM 2817 N LEU A 187 11.362 -0.589 4.449 1.00 0.00 N +ATOM 2818 CA LEU A 187 12.504 0.282 4.085 1.00 0.00 C +ATOM 2819 C LEU A 187 13.461 -0.268 2.957 1.00 0.00 C +ATOM 2820 O LEU A 187 13.702 0.444 1.989 1.00 0.00 O +ATOM 2821 CB LEU A 187 13.212 0.918 5.250 1.00 0.00 C +ATOM 2822 CG LEU A 187 14.255 1.983 4.923 1.00 0.00 C +ATOM 2823 CD1 LEU A 187 13.633 3.231 4.232 1.00 0.00 C +ATOM 2824 CD2 LEU A 187 15.110 2.304 6.214 1.00 0.00 C +ATOM 2825 H LEU A 187 11.408 -1.033 5.356 1.00 0.00 H +ATOM 2826 HA LEU A 187 12.119 1.184 3.611 1.00 0.00 H +ATOM 2827 HB2 LEU A 187 12.439 1.260 5.938 1.00 0.00 H +ATOM 2828 HB3 LEU A 187 13.687 0.241 5.960 1.00 0.00 H +ATOM 2829 HG LEU A 187 15.031 1.548 4.294 1.00 0.00 H +ATOM 2830 HD11 LEU A 187 12.615 3.241 4.622 1.00 0.00 H +ATOM 2831 HD12 LEU A 187 14.211 4.154 4.275 1.00 0.00 H +ATOM 2832 HD13 LEU A 187 13.582 3.002 3.168 1.00 0.00 H +ATOM 2833 HD21 LEU A 187 15.219 3.369 6.416 1.00 0.00 H +ATOM 2834 HD22 LEU A 187 14.820 1.841 7.157 1.00 0.00 H +ATOM 2835 HD23 LEU A 187 16.126 1.954 6.030 1.00 0.00 H +ATOM 2836 N VAL A 188 13.937 -1.523 2.953 1.00 0.00 N +ATOM 2837 CA VAL A 188 14.827 -2.052 1.878 1.00 0.00 C +ATOM 2838 C VAL A 188 14.161 -2.147 0.493 1.00 0.00 C +ATOM 2839 O VAL A 188 14.708 -1.627 -0.477 1.00 0.00 O +ATOM 2840 CB VAL A 188 15.528 -3.370 2.333 1.00 0.00 C +ATOM 2841 CG1 VAL A 188 16.381 -4.091 1.254 1.00 0.00 C +ATOM 2842 CG2 VAL A 188 16.469 -3.129 3.507 1.00 0.00 C +ATOM 2843 H VAL A 188 13.677 -2.155 3.696 1.00 0.00 H +ATOM 2844 HA VAL A 188 15.611 -1.300 1.779 1.00 0.00 H +ATOM 2845 HB VAL A 188 14.769 -4.092 2.635 1.00 0.00 H +ATOM 2846 HG11 VAL A 188 15.805 -4.495 0.422 1.00 0.00 H +ATOM 2847 HG12 VAL A 188 17.011 -3.415 0.676 1.00 0.00 H +ATOM 2848 HG13 VAL A 188 17.080 -4.855 1.593 1.00 0.00 H +ATOM 2849 HG21 VAL A 188 17.449 -3.606 3.491 1.00 0.00 H +ATOM 2850 HG22 VAL A 188 16.701 -2.069 3.613 1.00 0.00 H +ATOM 2851 HG23 VAL A 188 15.996 -3.390 4.454 1.00 0.00 H +ATOM 2852 N PRO A 189 12.927 -2.737 0.366 1.00 0.00 N +ATOM 2853 CA PRO A 189 12.034 -2.704 -0.854 1.00 0.00 C +ATOM 2854 C PRO A 189 12.060 -1.306 -1.487 1.00 0.00 C +ATOM 2855 O PRO A 189 12.502 -1.205 -2.625 1.00 0.00 O +ATOM 2856 CB PRO A 189 10.699 -3.293 -0.344 1.00 0.00 C +ATOM 2857 CG PRO A 189 11.200 -4.465 0.537 1.00 0.00 C +ATOM 2858 CD PRO A 189 12.316 -3.680 1.319 1.00 0.00 C +ATOM 2859 HA PRO A 189 12.498 -3.401 -1.552 1.00 0.00 H +ATOM 2860 HB2 PRO A 189 10.246 -2.568 0.333 1.00 0.00 H +ATOM 2861 HB3 PRO A 189 10.065 -3.448 -1.217 1.00 0.00 H +ATOM 2862 HG2 PRO A 189 10.516 -5.092 1.109 1.00 0.00 H +ATOM 2863 HG3 PRO A 189 11.687 -5.219 -0.082 1.00 0.00 H +ATOM 2864 HD2 PRO A 189 11.906 -3.121 2.160 1.00 0.00 H +ATOM 2865 HD3 PRO A 189 12.936 -4.378 1.882 1.00 0.00 H +ATOM 2866 N LEU A 190 11.743 -0.259 -0.698 1.00 0.00 N +ATOM 2867 CA LEU A 190 11.762 1.076 -1.233 1.00 0.00 C +ATOM 2868 C LEU A 190 13.086 1.660 -1.762 1.00 0.00 C +ATOM 2869 O LEU A 190 13.080 2.418 -2.693 1.00 0.00 O +ATOM 2870 CB LEU A 190 11.056 2.159 -0.312 1.00 0.00 C +ATOM 2871 CG LEU A 190 9.561 1.903 -0.145 1.00 0.00 C +ATOM 2872 CD1 LEU A 190 9.002 2.555 1.104 1.00 0.00 C +ATOM 2873 CD2 LEU A 190 8.805 2.313 -1.370 1.00 0.00 C +ATOM 2874 H LEU A 190 11.460 -0.505 0.240 1.00 0.00 H +ATOM 2875 HA LEU A 190 11.101 1.050 -2.099 1.00 0.00 H +ATOM 2876 HB2 LEU A 190 11.684 2.105 0.578 1.00 0.00 H +ATOM 2877 HB3 LEU A 190 11.117 3.182 -0.683 1.00 0.00 H +ATOM 2878 HG LEU A 190 9.384 0.832 -0.054 1.00 0.00 H +ATOM 2879 HD11 LEU A 190 7.991 2.186 1.281 1.00 0.00 H +ATOM 2880 HD12 LEU A 190 9.592 2.336 1.994 1.00 0.00 H +ATOM 2881 HD13 LEU A 190 9.003 3.636 0.970 1.00 0.00 H +ATOM 2882 HD21 LEU A 190 9.429 2.666 -2.192 1.00 0.00 H +ATOM 2883 HD22 LEU A 190 8.163 1.556 -1.820 1.00 0.00 H +ATOM 2884 HD23 LEU A 190 8.237 3.227 -1.194 1.00 0.00 H +ATOM 2885 N LEU A 191 14.148 1.387 -1.029 1.00 0.00 N +ATOM 2886 CA LEU A 191 15.516 1.768 -1.342 1.00 0.00 C +ATOM 2887 C LEU A 191 16.032 1.065 -2.621 1.00 0.00 C +ATOM 2888 O LEU A 191 16.583 1.726 -3.453 1.00 0.00 O +ATOM 2889 CB LEU A 191 16.507 1.643 -0.102 1.00 0.00 C +ATOM 2890 CG LEU A 191 16.098 2.582 1.107 1.00 0.00 C +ATOM 2891 CD1 LEU A 191 16.998 2.241 2.316 1.00 0.00 C +ATOM 2892 CD2 LEU A 191 16.108 4.078 0.835 1.00 0.00 C +ATOM 2893 H LEU A 191 14.002 0.996 -0.109 1.00 0.00 H +ATOM 2894 HA LEU A 191 15.370 2.838 -1.487 1.00 0.00 H +ATOM 2895 HB2 LEU A 191 16.254 0.647 0.261 1.00 0.00 H +ATOM 2896 HB3 LEU A 191 17.576 1.678 -0.310 1.00 0.00 H +ATOM 2897 HG LEU A 191 15.070 2.341 1.377 1.00 0.00 H +ATOM 2898 HD11 LEU A 191 18.039 2.439 2.065 1.00 0.00 H +ATOM 2899 HD12 LEU A 191 16.656 2.647 3.268 1.00 0.00 H +ATOM 2900 HD13 LEU A 191 16.896 1.165 2.459 1.00 0.00 H +ATOM 2901 HD21 LEU A 191 15.100 4.369 1.133 1.00 0.00 H +ATOM 2902 HD22 LEU A 191 16.674 4.779 1.449 1.00 0.00 H +ATOM 2903 HD23 LEU A 191 16.257 4.344 -0.212 1.00 0.00 H +ATOM 2904 N LEU A 192 15.674 -0.224 -2.673 1.00 0.00 N +ATOM 2905 CA LEU A 192 15.836 -1.099 -3.808 1.00 0.00 C +ATOM 2906 C LEU A 192 15.015 -0.618 -5.071 1.00 0.00 C +ATOM 2907 O LEU A 192 15.570 -0.521 -6.145 1.00 0.00 O +ATOM 2908 CB LEU A 192 15.770 -2.624 -3.371 1.00 0.00 C +ATOM 2909 CG LEU A 192 16.929 -3.113 -2.433 1.00 0.00 C +ATOM 2910 CD1 LEU A 192 16.702 -4.596 -2.149 1.00 0.00 C +ATOM 2911 CD2 LEU A 192 18.345 -2.824 -2.931 1.00 0.00 C +ATOM 2912 H LEU A 192 15.169 -0.651 -1.910 1.00 0.00 H +ATOM 2913 HA LEU A 192 16.847 -0.849 -4.129 1.00 0.00 H +ATOM 2914 HB2 LEU A 192 14.848 -2.703 -2.796 1.00 0.00 H +ATOM 2915 HB3 LEU A 192 15.771 -3.230 -4.277 1.00 0.00 H +ATOM 2916 HG LEU A 192 16.941 -2.477 -1.548 1.00 0.00 H +ATOM 2917 HD11 LEU A 192 17.327 -4.848 -1.292 1.00 0.00 H +ATOM 2918 HD12 LEU A 192 15.720 -4.882 -1.772 1.00 0.00 H +ATOM 2919 HD13 LEU A 192 16.946 -4.984 -3.138 1.00 0.00 H +ATOM 2920 HD21 LEU A 192 18.949 -2.226 -2.249 1.00 0.00 H +ATOM 2921 HD22 LEU A 192 18.885 -3.747 -3.142 1.00 0.00 H +ATOM 2922 HD23 LEU A 192 18.357 -2.300 -3.886 1.00 0.00 H +ATOM 2923 N MET A 193 13.703 -0.338 -4.885 1.00 0.00 N +ATOM 2924 CA MET A 193 12.791 0.140 -5.856 1.00 0.00 C +ATOM 2925 C MET A 193 13.222 1.427 -6.549 1.00 0.00 C +ATOM 2926 O MET A 193 13.326 1.482 -7.764 1.00 0.00 O +ATOM 2927 CB MET A 193 11.394 0.384 -5.232 1.00 0.00 C +ATOM 2928 CG MET A 193 10.271 0.678 -6.184 1.00 0.00 C +ATOM 2929 SD MET A 193 8.685 1.183 -5.358 1.00 0.00 S +ATOM 2930 CE MET A 193 8.536 0.096 -3.913 1.00 0.00 C +ATOM 2931 H MET A 193 13.411 -0.580 -3.949 1.00 0.00 H +ATOM 2932 HA MET A 193 12.707 -0.561 -6.687 1.00 0.00 H +ATOM 2933 HB2 MET A 193 11.153 -0.501 -4.644 1.00 0.00 H +ATOM 2934 HB3 MET A 193 11.564 1.200 -4.530 1.00 0.00 H +ATOM 2935 HG2 MET A 193 10.341 1.606 -6.752 1.00 0.00 H +ATOM 2936 HG3 MET A 193 10.114 -0.105 -6.926 1.00 0.00 H +ATOM 2937 HE1 MET A 193 8.412 -0.924 -4.276 1.00 0.00 H +ATOM 2938 HE2 MET A 193 9.287 0.033 -3.125 1.00 0.00 H +ATOM 2939 HE3 MET A 193 7.510 0.179 -3.557 1.00 0.00 H +ATOM 2940 N LEU A 194 13.689 2.425 -5.748 1.00 0.00 N +ATOM 2941 CA LEU A 194 14.251 3.718 -6.175 1.00 0.00 C +ATOM 2942 C LEU A 194 15.556 3.620 -6.911 1.00 0.00 C +ATOM 2943 O LEU A 194 15.780 4.332 -7.860 1.00 0.00 O +ATOM 2944 CB LEU A 194 14.500 4.503 -4.857 1.00 0.00 C +ATOM 2945 CG LEU A 194 15.392 5.810 -4.809 1.00 0.00 C +ATOM 2946 CD1 LEU A 194 14.840 6.789 -5.846 1.00 0.00 C +ATOM 2947 CD2 LEU A 194 15.562 6.303 -3.381 1.00 0.00 C +ATOM 2948 H LEU A 194 13.610 2.287 -4.750 1.00 0.00 H +ATOM 2949 HA LEU A 194 13.557 4.223 -6.848 1.00 0.00 H +ATOM 2950 HB2 LEU A 194 13.512 4.831 -4.535 1.00 0.00 H +ATOM 2951 HB3 LEU A 194 14.904 3.866 -4.071 1.00 0.00 H +ATOM 2952 HG LEU A 194 16.437 5.663 -5.081 1.00 0.00 H +ATOM 2953 HD11 LEU A 194 14.817 7.771 -5.373 1.00 0.00 H +ATOM 2954 HD12 LEU A 194 15.600 6.909 -6.619 1.00 0.00 H +ATOM 2955 HD13 LEU A 194 13.877 6.523 -6.282 1.00 0.00 H +ATOM 2956 HD21 LEU A 194 15.307 5.549 -2.635 1.00 0.00 H +ATOM 2957 HD22 LEU A 194 16.622 6.538 -3.288 1.00 0.00 H +ATOM 2958 HD23 LEU A 194 14.988 7.198 -3.141 1.00 0.00 H +ATOM 2959 N GLY A 195 16.397 2.644 -6.521 1.00 0.00 N +ATOM 2960 CA GLY A 195 17.678 2.411 -7.013 1.00 0.00 C +ATOM 2961 C GLY A 195 17.597 1.798 -8.398 1.00 0.00 C +ATOM 2962 O GLY A 195 18.115 2.343 -9.323 1.00 0.00 O +ATOM 2963 H GLY A 195 16.252 2.294 -5.584 1.00 0.00 H +ATOM 2964 HA2 GLY A 195 18.360 3.261 -6.982 1.00 0.00 H +ATOM 2965 HA3 GLY A 195 18.160 1.681 -6.363 1.00 0.00 H +ATOM 2966 N VAL A 196 16.797 0.722 -8.478 1.00 0.00 N +ATOM 2967 CA VAL A 196 16.652 -0.070 -9.677 1.00 0.00 C +ATOM 2968 C VAL A 196 15.968 0.714 -10.810 1.00 0.00 C +ATOM 2969 O VAL A 196 16.284 0.545 -12.001 1.00 0.00 O +ATOM 2970 CB VAL A 196 15.936 -1.460 -9.429 1.00 0.00 C +ATOM 2971 CG1 VAL A 196 14.384 -1.501 -9.270 1.00 0.00 C +ATOM 2972 CG2 VAL A 196 16.386 -2.564 -10.388 1.00 0.00 C +ATOM 2973 H VAL A 196 16.164 0.475 -7.730 1.00 0.00 H +ATOM 2974 HA VAL A 196 17.626 -0.349 -10.079 1.00 0.00 H +ATOM 2975 HB VAL A 196 16.361 -1.764 -8.472 1.00 0.00 H +ATOM 2976 HG11 VAL A 196 13.913 -2.393 -8.858 1.00 0.00 H +ATOM 2977 HG12 VAL A 196 14.092 -0.660 -8.640 1.00 0.00 H +ATOM 2978 HG13 VAL A 196 13.973 -1.275 -10.255 1.00 0.00 H +ATOM 2979 HG21 VAL A 196 16.042 -2.345 -11.399 1.00 0.00 H +ATOM 2980 HG22 VAL A 196 17.449 -2.799 -10.335 1.00 0.00 H +ATOM 2981 HG23 VAL A 196 15.940 -3.498 -10.047 1.00 0.00 H +ATOM 2982 N TYR A 197 15.092 1.690 -10.448 1.00 0.00 N +ATOM 2983 CA TYR A 197 14.537 2.666 -11.430 1.00 0.00 C +ATOM 2984 C TYR A 197 15.725 3.584 -12.012 1.00 0.00 C +ATOM 2985 O TYR A 197 15.642 3.815 -13.183 1.00 0.00 O +ATOM 2986 CB TYR A 197 13.438 3.558 -10.844 1.00 0.00 C +ATOM 2987 CG TYR A 197 12.041 2.948 -10.803 1.00 0.00 C +ATOM 2988 CD1 TYR A 197 11.498 2.537 -12.056 1.00 0.00 C +ATOM 2989 CD2 TYR A 197 11.256 2.928 -9.671 1.00 0.00 C +ATOM 2990 CE1 TYR A 197 10.242 1.959 -12.159 1.00 0.00 C +ATOM 2991 CE2 TYR A 197 9.969 2.419 -9.743 1.00 0.00 C +ATOM 2992 CZ TYR A 197 9.486 1.915 -10.960 1.00 0.00 C +ATOM 2993 OH TYR A 197 8.296 1.480 -11.252 1.00 0.00 O +ATOM 2994 H TYR A 197 14.842 1.844 -9.482 1.00 0.00 H +ATOM 2995 HA TYR A 197 14.164 1.938 -12.151 1.00 0.00 H +ATOM 2996 HB2 TYR A 197 13.615 3.914 -9.829 1.00 0.00 H +ATOM 2997 HB3 TYR A 197 13.478 4.540 -11.315 1.00 0.00 H +ATOM 2998 HD1 TYR A 197 12.052 2.705 -12.968 1.00 0.00 H +ATOM 2999 HD2 TYR A 197 11.629 3.266 -8.715 1.00 0.00 H +ATOM 3000 HE1 TYR A 197 9.784 1.813 -13.126 1.00 0.00 H +ATOM 3001 HE2 TYR A 197 9.304 2.403 -8.892 1.00 0.00 H +ATOM 3002 HH TYR A 197 7.668 1.525 -10.528 1.00 0.00 H +ATOM 3003 N LEU A 198 16.687 4.140 -11.222 1.00 0.00 N +ATOM 3004 CA LEU A 198 17.817 5.077 -11.703 1.00 0.00 C +ATOM 3005 C LEU A 198 18.706 4.247 -12.707 1.00 0.00 C +ATOM 3006 O LEU A 198 19.134 4.838 -13.783 1.00 0.00 O +ATOM 3007 CB LEU A 198 18.677 5.525 -10.556 1.00 0.00 C +ATOM 3008 CG LEU A 198 18.068 6.669 -9.706 1.00 0.00 C +ATOM 3009 CD1 LEU A 198 18.931 6.589 -8.308 1.00 0.00 C +ATOM 3010 CD2 LEU A 198 18.035 8.092 -10.304 1.00 0.00 C +ATOM 3011 H LEU A 198 16.545 3.989 -10.233 1.00 0.00 H +ATOM 3012 HA LEU A 198 17.485 5.976 -12.221 1.00 0.00 H +ATOM 3013 HB2 LEU A 198 18.895 4.595 -10.031 1.00 0.00 H +ATOM 3014 HB3 LEU A 198 19.689 5.807 -10.845 1.00 0.00 H +ATOM 3015 HG LEU A 198 17.026 6.555 -9.410 1.00 0.00 H +ATOM 3016 HD11 LEU A 198 19.219 7.573 -7.937 1.00 0.00 H +ATOM 3017 HD12 LEU A 198 18.379 6.207 -7.449 1.00 0.00 H +ATOM 3018 HD13 LEU A 198 19.870 6.074 -8.514 1.00 0.00 H +ATOM 3019 HD21 LEU A 198 17.313 8.148 -11.118 1.00 0.00 H +ATOM 3020 HD22 LEU A 198 17.783 8.862 -9.574 1.00 0.00 H +ATOM 3021 HD23 LEU A 198 19.045 8.375 -10.601 1.00 0.00 H +ATOM 3022 N ARG A 199 18.843 2.978 -12.525 1.00 0.00 N +ATOM 3023 CA ARG A 199 19.484 2.098 -13.531 1.00 0.00 C +ATOM 3024 C ARG A 199 18.765 2.105 -14.877 1.00 0.00 C +ATOM 3025 O ARG A 199 19.418 1.985 -15.913 1.00 0.00 O +ATOM 3026 CB ARG A 199 19.838 0.717 -13.010 1.00 0.00 C +ATOM 3027 CG ARG A 199 20.619 0.671 -11.700 1.00 0.00 C +ATOM 3028 CD ARG A 199 20.790 -0.735 -11.069 1.00 0.00 C +ATOM 3029 NE ARG A 199 21.421 -1.600 -12.052 1.00 0.00 N +ATOM 3030 CZ ARG A 199 22.748 -1.771 -12.213 1.00 0.00 C +ATOM 3031 NH1 ARG A 199 23.673 -1.167 -11.467 1.00 0.00 N1+ +ATOM 3032 NH2 ARG A 199 23.156 -2.738 -12.982 1.00 0.00 N1+ +ATOM 3033 H ARG A 199 18.408 2.607 -11.693 1.00 0.00 H +ATOM 3034 HA ARG A 199 20.440 2.587 -13.715 1.00 0.00 H +ATOM 3035 HB2 ARG A 199 18.874 0.238 -12.839 1.00 0.00 H +ATOM 3036 HB3 ARG A 199 20.366 0.199 -13.811 1.00 0.00 H +ATOM 3037 HG2 ARG A 199 21.573 1.195 -11.662 1.00 0.00 H +ATOM 3038 HG3 ARG A 199 20.036 1.295 -11.021 1.00 0.00 H +ATOM 3039 HD2 ARG A 199 21.563 -0.591 -10.315 1.00 0.00 H +ATOM 3040 HD3 ARG A 199 19.847 -1.046 -10.620 1.00 0.00 H +ATOM 3041 HE ARG A 199 20.774 -2.140 -12.608 1.00 0.00 H +ATOM 3042 HH11 ARG A 199 23.477 -0.385 -10.859 1.00 0.00 H +ATOM 3043 HH12 ARG A 199 24.644 -1.401 -11.619 1.00 0.00 H +ATOM 3044 HH21 ARG A 199 22.461 -3.224 -13.532 1.00 0.00 H +ATOM 3045 HH22 ARG A 199 24.095 -3.109 -12.951 1.00 0.00 H +ATOM 3046 N ILE A 200 17.443 2.264 -14.834 1.00 0.00 N +ATOM 3047 CA ILE A 200 16.613 2.388 -16.061 1.00 0.00 C +ATOM 3048 C ILE A 200 16.762 3.752 -16.659 1.00 0.00 C +ATOM 3049 O ILE A 200 16.868 3.940 -17.898 1.00 0.00 O +ATOM 3050 CB ILE A 200 15.073 2.107 -15.725 1.00 0.00 C +ATOM 3051 CG1 ILE A 200 14.900 0.733 -15.149 1.00 0.00 C +ATOM 3052 CG2 ILE A 200 14.175 2.348 -16.994 1.00 0.00 C +ATOM 3053 CD1 ILE A 200 13.573 0.476 -14.396 1.00 0.00 C +ATOM 3054 H ILE A 200 17.011 2.380 -13.928 1.00 0.00 H +ATOM 3055 HA ILE A 200 16.883 1.723 -16.881 1.00 0.00 H +ATOM 3056 HB ILE A 200 14.678 2.787 -14.970 1.00 0.00 H +ATOM 3057 HG12 ILE A 200 14.934 0.077 -16.018 1.00 0.00 H +ATOM 3058 HG13 ILE A 200 15.732 0.537 -14.472 1.00 0.00 H +ATOM 3059 HG21 ILE A 200 13.129 2.065 -16.883 1.00 0.00 H +ATOM 3060 HG22 ILE A 200 14.172 3.393 -17.307 1.00 0.00 H +ATOM 3061 HG23 ILE A 200 14.678 1.843 -17.819 1.00 0.00 H +ATOM 3062 HD11 ILE A 200 13.777 -0.016 -13.445 1.00 0.00 H +ATOM 3063 HD12 ILE A 200 12.824 1.267 -14.355 1.00 0.00 H +ATOM 3064 HD13 ILE A 200 12.973 -0.239 -14.960 1.00 0.00 H +ATOM 3065 N PHE A 201 16.924 4.766 -15.814 1.00 0.00 N +ATOM 3066 CA PHE A 201 17.067 6.160 -16.226 1.00 0.00 C +ATOM 3067 C PHE A 201 18.375 6.399 -17.005 1.00 0.00 C +ATOM 3068 O PHE A 201 18.427 7.215 -17.851 1.00 0.00 O +ATOM 3069 CB PHE A 201 17.031 7.197 -15.138 1.00 0.00 C +ATOM 3070 CG PHE A 201 15.607 7.495 -14.515 1.00 0.00 C +ATOM 3071 CD1 PHE A 201 14.441 6.712 -14.840 1.00 0.00 C +ATOM 3072 CD2 PHE A 201 15.461 8.588 -13.630 1.00 0.00 C +ATOM 3073 CE1 PHE A 201 13.205 7.034 -14.245 1.00 0.00 C +ATOM 3074 CE2 PHE A 201 14.246 8.799 -13.007 1.00 0.00 C +ATOM 3075 CZ PHE A 201 13.104 8.031 -13.329 1.00 0.00 C +ATOM 3076 H PHE A 201 17.212 4.466 -14.894 1.00 0.00 H +ATOM 3077 HA PHE A 201 16.282 6.322 -16.966 1.00 0.00 H +ATOM 3078 HB2 PHE A 201 17.688 6.817 -14.355 1.00 0.00 H +ATOM 3079 HB3 PHE A 201 17.481 8.131 -15.476 1.00 0.00 H +ATOM 3080 HD1 PHE A 201 14.440 5.878 -15.526 1.00 0.00 H +ATOM 3081 HD2 PHE A 201 16.304 9.185 -13.314 1.00 0.00 H +ATOM 3082 HE1 PHE A 201 12.318 6.535 -14.606 1.00 0.00 H +ATOM 3083 HE2 PHE A 201 14.137 9.614 -12.307 1.00 0.00 H +ATOM 3084 HZ PHE A 201 12.219 8.323 -12.783 1.00 0.00 H +ATOM 3085 N ALA A 202 19.386 5.583 -16.689 1.00 0.00 N +ATOM 3086 CA ALA A 202 20.725 5.468 -17.261 1.00 0.00 C +ATOM 3087 C ALA A 202 20.825 4.680 -18.595 1.00 0.00 C +ATOM 3088 O ALA A 202 21.579 5.072 -19.490 1.00 0.00 O +ATOM 3089 CB ALA A 202 21.548 4.818 -16.114 1.00 0.00 C +ATOM 3090 H ALA A 202 19.346 5.103 -15.800 1.00 0.00 H +ATOM 3091 HA ALA A 202 21.033 6.502 -17.419 1.00 0.00 H +ATOM 3092 HB1 ALA A 202 22.574 4.560 -16.376 1.00 0.00 H +ATOM 3093 HB2 ALA A 202 21.464 5.326 -15.153 1.00 0.00 H +ATOM 3094 HB3 ALA A 202 21.192 3.808 -15.907 1.00 0.00 H +ATOM 3095 N ALA A 203 19.982 3.640 -18.652 1.00 0.00 N +ATOM 3096 CA ALA A 203 19.967 2.789 -19.819 1.00 0.00 C +ATOM 3097 C ALA A 203 19.083 3.510 -20.826 1.00 0.00 C +ATOM 3098 O ALA A 203 19.362 3.413 -21.995 1.00 0.00 O +ATOM 3099 CB ALA A 203 19.403 1.395 -19.449 1.00 0.00 C +ATOM 3100 H ALA A 203 19.614 3.268 -17.788 1.00 0.00 H +ATOM 3101 HA ALA A 203 20.985 2.707 -20.198 1.00 0.00 H +ATOM 3102 HB1 ALA A 203 18.408 1.298 -19.017 1.00 0.00 H +ATOM 3103 HB2 ALA A 203 19.434 0.723 -20.307 1.00 0.00 H +ATOM 3104 HB3 ALA A 203 20.029 0.954 -18.673 1.00 0.00 H +ATOM 3105 N ALA A 204 17.993 4.253 -20.404 1.00 0.00 N +ATOM 3106 CA ALA A 204 17.145 5.111 -21.261 1.00 0.00 C +ATOM 3107 C ALA A 204 17.836 6.356 -21.913 1.00 0.00 C +ATOM 3108 O ALA A 204 17.268 6.931 -22.809 1.00 0.00 O +ATOM 3109 CB ALA A 204 15.952 5.560 -20.450 1.00 0.00 C +ATOM 3110 H ALA A 204 17.710 4.065 -19.453 1.00 0.00 H +ATOM 3111 HA ALA A 204 16.655 4.490 -22.011 1.00 0.00 H +ATOM 3112 HB1 ALA A 204 15.162 6.180 -20.874 1.00 0.00 H +ATOM 3113 HB2 ALA A 204 15.317 4.691 -20.279 1.00 0.00 H +ATOM 3114 HB3 ALA A 204 16.158 5.962 -19.458 1.00 0.00 H +ATOM 3115 N ARG A 205 19.064 6.704 -21.403 1.00 0.00 N +ATOM 3116 CA ARG A 205 19.830 7.861 -21.837 1.00 0.00 C +ATOM 3117 C ARG A 205 20.546 7.570 -23.202 1.00 0.00 C +ATOM 3118 O ARG A 205 20.734 8.495 -23.961 1.00 0.00 O +ATOM 3119 CB ARG A 205 20.893 8.210 -20.725 1.00 0.00 C +ATOM 3120 CG ARG A 205 21.874 9.393 -20.984 1.00 0.00 C +ATOM 3121 CD ARG A 205 22.500 9.837 -19.748 1.00 0.00 C +ATOM 3122 NE ARG A 205 23.331 8.816 -19.068 1.00 0.00 N +ATOM 3123 CZ ARG A 205 23.174 8.420 -17.799 1.00 0.00 C +ATOM 3124 NH1 ARG A 205 22.299 8.950 -17.006 1.00 0.00 N1+ +ATOM 3125 NH2 ARG A 205 23.896 7.431 -17.441 1.00 0.00 N1+ +ATOM 3126 H ARG A 205 19.444 6.141 -20.656 1.00 0.00 H +ATOM 3127 HA ARG A 205 19.137 8.701 -21.886 1.00 0.00 H +ATOM 3128 HB2 ARG A 205 20.368 8.476 -19.807 1.00 0.00 H +ATOM 3129 HB3 ARG A 205 21.475 7.305 -20.546 1.00 0.00 H +ATOM 3130 HG2 ARG A 205 22.561 9.177 -21.802 1.00 0.00 H +ATOM 3131 HG3 ARG A 205 21.279 10.249 -21.303 1.00 0.00 H +ATOM 3132 HD2 ARG A 205 23.248 10.476 -20.218 1.00 0.00 H +ATOM 3133 HD3 ARG A 205 21.917 10.551 -19.167 1.00 0.00 H +ATOM 3134 HE ARG A 205 24.076 8.465 -19.653 1.00 0.00 H +ATOM 3135 HH11 ARG A 205 21.684 9.697 -17.294 1.00 0.00 H +ATOM 3136 HH12 ARG A 205 22.373 8.792 -16.012 1.00 0.00 H +ATOM 3137 HH21 ARG A 205 24.681 7.243 -18.048 1.00 0.00 H +ATOM 3138 HH22 ARG A 205 24.134 7.189 -16.490 1.00 0.00 H +ATOM 3139 N ARG A 206 20.855 6.299 -23.431 1.00 0.00 N +ATOM 3140 CA ARG A 206 21.406 5.760 -24.619 1.00 0.00 C +ATOM 3141 C ARG A 206 20.282 5.616 -25.705 1.00 0.00 C +ATOM 3142 O ARG A 206 20.443 6.010 -26.860 1.00 0.00 O +ATOM 3143 CB ARG A 206 21.965 4.381 -24.334 1.00 0.00 C +ATOM 3144 CG ARG A 206 22.536 3.641 -25.593 1.00 0.00 C +ATOM 3145 CD ARG A 206 23.395 2.484 -25.082 1.00 0.00 C +ATOM 3146 NE ARG A 206 23.775 1.534 -26.217 1.00 0.00 N +ATOM 3147 CZ ARG A 206 24.783 0.654 -26.052 1.00 0.00 C +ATOM 3148 NH1 ARG A 206 25.523 0.686 -24.964 1.00 0.00 N1+ +ATOM 3149 NH2 ARG A 206 25.026 -0.180 -27.073 1.00 0.00 N1+ +ATOM 3150 H ARG A 206 20.880 5.631 -22.674 1.00 0.00 H +ATOM 3151 HA ARG A 206 22.191 6.433 -24.965 1.00 0.00 H +ATOM 3152 HB2 ARG A 206 22.664 4.435 -23.500 1.00 0.00 H +ATOM 3153 HB3 ARG A 206 21.217 3.735 -23.876 1.00 0.00 H +ATOM 3154 HG2 ARG A 206 21.744 3.192 -26.193 1.00 0.00 H +ATOM 3155 HG3 ARG A 206 23.019 4.470 -26.110 1.00 0.00 H +ATOM 3156 HD2 ARG A 206 24.224 2.818 -24.458 1.00 0.00 H +ATOM 3157 HD3 ARG A 206 22.884 1.789 -24.417 1.00 0.00 H +ATOM 3158 HE ARG A 206 23.227 1.489 -27.064 1.00 0.00 H +ATOM 3159 HH11 ARG A 206 25.758 1.563 -24.522 1.00 0.00 H +ATOM 3160 HH12 ARG A 206 26.197 -0.025 -24.717 1.00 0.00 H +ATOM 3161 HH21 ARG A 206 24.692 0.002 -28.009 1.00 0.00 H +ATOM 3162 HH22 ARG A 206 25.680 -0.946 -27.010 1.00 0.00 H +ATOM 3163 N GLN A 207 19.071 5.148 -25.289 1.00 0.00 N +ATOM 3164 CA GLN A 207 17.901 4.956 -26.126 1.00 0.00 C +ATOM 3165 C GLN A 207 17.341 6.269 -26.623 1.00 0.00 C +ATOM 3166 O GLN A 207 17.217 6.375 -27.824 1.00 0.00 O +ATOM 3167 CB GLN A 207 16.794 4.089 -25.368 1.00 0.00 C +ATOM 3168 CG GLN A 207 17.346 2.621 -25.058 1.00 0.00 C +ATOM 3169 CD GLN A 207 16.340 1.778 -24.267 1.00 0.00 C +ATOM 3170 NE2 GLN A 207 16.700 0.507 -24.129 1.00 0.00 N +ATOM 3171 OE1 GLN A 207 15.373 2.330 -23.719 1.00 0.00 O +ATOM 3172 H GLN A 207 18.995 5.075 -24.285 1.00 0.00 H +ATOM 3173 HA GLN A 207 18.248 4.470 -27.038 1.00 0.00 H +ATOM 3174 HB2 GLN A 207 16.509 4.632 -24.467 1.00 0.00 H +ATOM 3175 HB3 GLN A 207 15.925 3.812 -25.965 1.00 0.00 H +ATOM 3176 HG2 GLN A 207 17.489 2.072 -25.989 1.00 0.00 H +ATOM 3177 HG3 GLN A 207 18.274 2.552 -24.491 1.00 0.00 H +ATOM 3178 HE21 GLN A 207 17.583 0.200 -24.511 1.00 0.00 H +ATOM 3179 HE22 GLN A 207 16.117 -0.242 -23.786 1.00 0.00 H +ATOM 3180 N LEU A 208 16.948 7.178 -25.739 1.00 0.00 N +ATOM 3181 CA LEU A 208 16.310 8.466 -25.974 1.00 0.00 C +ATOM 3182 C LEU A 208 16.648 9.279 -24.730 1.00 0.00 C +ATOM 3183 O LEU A 208 16.170 10.374 -24.556 1.00 0.00 O +ATOM 3184 CB LEU A 208 14.753 8.364 -26.231 1.00 0.00 C +ATOM 3185 CG LEU A 208 13.752 7.984 -25.121 1.00 0.00 C +ATOM 3186 CD1 LEU A 208 12.210 8.109 -25.515 1.00 0.00 C +ATOM 3187 CD2 LEU A 208 14.057 6.586 -24.499 1.00 0.00 C +ATOM 3188 H LEU A 208 17.135 7.052 -24.755 1.00 0.00 H +ATOM 3189 HA LEU A 208 16.620 8.874 -26.937 1.00 0.00 H +ATOM 3190 HB2 LEU A 208 14.416 9.385 -26.406 1.00 0.00 H +ATOM 3191 HB3 LEU A 208 14.541 7.805 -27.142 1.00 0.00 H +ATOM 3192 HG LEU A 208 13.901 8.670 -24.287 1.00 0.00 H +ATOM 3193 HD11 LEU A 208 11.802 9.060 -25.173 1.00 0.00 H +ATOM 3194 HD12 LEU A 208 11.996 8.144 -26.583 1.00 0.00 H +ATOM 3195 HD13 LEU A 208 11.586 7.305 -25.125 1.00 0.00 H +ATOM 3196 HD21 LEU A 208 14.381 5.925 -25.303 1.00 0.00 H +ATOM 3197 HD22 LEU A 208 14.820 6.631 -23.722 1.00 0.00 H +ATOM 3198 HD23 LEU A 208 13.164 6.208 -24.001 1.00 0.00 H +ATOM 3199 N NME A 208A 17.583 8.788 -23.707 1.00 0.00 N +ATOM 3200 CA NME A 208A 17.888 9.616 -22.532 1.00 0.00 C +ATOM 3201 H NME A 208A 18.016 7.882 -23.813 1.00 0.00 H +ATOM 3202 1HA NME A 208A 18.167 8.974 -21.697 1.00 0.00 H +ATOM 3203 2HA NME A 208A 17.009 10.202 -22.262 1.00 0.00 H +ATOM 3204 3HA NME A 208A 18.714 10.288 -22.765 1.00 0.00 H +TER +ATOM 3214 CH3 ACE A 219 9.941 4.732 -38.713 0.00 0.00 C +ATOM 3216 C ACE A 219 11.043 3.915 -38.014 0.00 0.00 C +ATOM 3215 O ACE A 219 9.089 4.164 -39.354 0.00 0.00 O +ATOM 3217 HH31 ACE A 219 11.348 3.089 -38.656 0.00 0.00 H +ATOM 3219 HH32 ACE A 219 10.662 3.521 -37.071 0.00 0.00 H +ATOM 3220 HH33 ACE A 219 11.901 4.558 -37.817 0.00 0.00 H +ATOM 3205 N GLU A 219 9.932 6.197 -38.597 1.00 0.00 N +ATOM 3206 CA GLU A 219 10.440 6.597 -37.279 1.00 0.00 C +ATOM 3207 C GLU A 219 9.540 6.216 -36.004 1.00 0.00 C +ATOM 3208 O GLU A 219 9.629 6.744 -34.905 1.00 0.00 O +ATOM 3209 CB GLU A 219 11.034 7.992 -37.230 1.00 0.00 C +ATOM 3210 CG GLU A 219 12.217 8.231 -38.146 1.00 0.00 C +ATOM 3211 CD GLU A 219 12.664 9.683 -38.179 1.00 0.00 C +ATOM 3212 OE1 GLU A 219 12.175 10.532 -37.421 1.00 0.00 O +ATOM 3213 OE2 GLU A 219 13.679 9.859 -38.896 1.00 0.00 O1- +ATOM 3218 H GLU A 219 9.622 6.834 -39.317 1.00 0.00 H +ATOM 3221 HA GLU A 219 11.282 5.966 -36.992 1.00 0.00 H +ATOM 3222 HB2 GLU A 219 10.310 8.723 -37.591 1.00 0.00 H +ATOM 3223 HB3 GLU A 219 11.399 8.256 -36.238 1.00 0.00 H +ATOM 3224 HG2 GLU A 219 13.036 7.516 -38.066 1.00 0.00 H +ATOM 3225 HG3 GLU A 219 11.923 7.963 -39.161 1.00 0.00 H +ATOM 3226 N ARG A 220 8.576 5.329 -36.205 1.00 0.00 N +ATOM 3227 CA ARG A 220 7.626 4.671 -35.214 1.00 0.00 C +ATOM 3228 C ARG A 220 8.319 4.033 -33.949 1.00 0.00 C +ATOM 3229 O ARG A 220 7.631 3.726 -32.958 1.00 0.00 O +ATOM 3230 CB ARG A 220 6.757 3.667 -35.992 1.00 0.00 C +ATOM 3231 CG ARG A 220 5.944 4.387 -37.130 1.00 0.00 C +ATOM 3232 CD ARG A 220 4.924 3.453 -37.774 1.00 0.00 C +ATOM 3233 NE ARG A 220 4.323 4.034 -38.996 1.00 0.00 N +ATOM 3234 CZ ARG A 220 3.400 3.482 -39.788 1.00 0.00 C +ATOM 3235 NH1 ARG A 220 2.769 2.364 -39.423 1.00 0.00 N1+ +ATOM 3236 NH2 ARG A 220 3.082 4.026 -40.965 1.00 0.00 N1+ +ATOM 3237 H ARG A 220 8.517 5.088 -37.184 1.00 0.00 H +ATOM 3238 HA ARG A 220 6.999 5.515 -34.927 1.00 0.00 H +ATOM 3239 HB2 ARG A 220 7.289 2.832 -36.448 1.00 0.00 H +ATOM 3240 HB3 ARG A 220 6.115 3.152 -35.277 1.00 0.00 H +ATOM 3241 HG2 ARG A 220 5.281 5.132 -36.690 1.00 0.00 H +ATOM 3242 HG3 ARG A 220 6.610 4.817 -37.878 1.00 0.00 H +ATOM 3243 HD2 ARG A 220 5.237 2.433 -37.996 1.00 0.00 H +ATOM 3244 HD3 ARG A 220 4.169 3.457 -36.987 1.00 0.00 H +ATOM 3245 HE ARG A 220 4.741 4.918 -39.246 1.00 0.00 H +ATOM 3246 HH11 ARG A 220 2.950 1.788 -38.614 1.00 0.00 H +ATOM 3247 HH12 ARG A 220 2.068 2.065 -40.086 1.00 0.00 H +ATOM 3248 HH21 ARG A 220 3.546 4.858 -41.300 1.00 0.00 H +ATOM 3249 HH22 ARG A 220 2.392 3.536 -41.517 1.00 0.00 H +ATOM 3250 N ALA A 221 9.584 3.606 -34.012 1.00 0.00 N +ATOM 3251 CA ALA A 221 10.359 3.013 -32.950 1.00 0.00 C +ATOM 3252 C ALA A 221 10.301 3.859 -31.612 1.00 0.00 C +ATOM 3253 O ALA A 221 10.193 3.267 -30.538 1.00 0.00 O +ATOM 3254 CB ALA A 221 11.805 2.805 -33.405 1.00 0.00 C +ATOM 3255 H ALA A 221 9.903 3.476 -34.961 1.00 0.00 H +ATOM 3256 HA ALA A 221 10.025 2.002 -32.717 1.00 0.00 H +ATOM 3257 HB1 ALA A 221 12.378 2.253 -32.661 1.00 0.00 H +ATOM 3258 HB2 ALA A 221 11.761 2.292 -34.366 1.00 0.00 H +ATOM 3259 HB3 ALA A 221 12.228 3.797 -33.570 1.00 0.00 H +ATOM 3260 N ARG A 222 10.427 5.240 -31.767 1.00 0.00 N +ATOM 3261 CA ARG A 222 10.321 6.274 -30.706 1.00 0.00 C +ATOM 3262 C ARG A 222 9.013 6.114 -29.928 1.00 0.00 C +ATOM 3263 O ARG A 222 8.968 6.155 -28.702 1.00 0.00 O +ATOM 3264 CB ARG A 222 10.586 7.605 -31.316 1.00 0.00 C +ATOM 3265 CG ARG A 222 11.020 8.698 -30.235 1.00 0.00 C +ATOM 3266 CD ARG A 222 11.006 10.150 -30.877 1.00 0.00 C +ATOM 3267 NE ARG A 222 11.799 10.334 -32.123 1.00 0.00 N +ATOM 3268 CZ ARG A 222 11.354 10.403 -33.401 1.00 0.00 C +ATOM 3269 NH1 ARG A 222 10.112 10.175 -33.743 1.00 0.00 N1+ +ATOM 3270 NH2 ARG A 222 12.197 10.609 -34.415 1.00 0.00 N1+ +ATOM 3271 H ARG A 222 10.533 5.506 -32.735 1.00 0.00 H +ATOM 3272 HA ARG A 222 11.141 6.171 -29.996 1.00 0.00 H +ATOM 3273 HB2 ARG A 222 11.282 7.531 -32.151 1.00 0.00 H +ATOM 3274 HB3 ARG A 222 9.691 7.989 -31.807 1.00 0.00 H +ATOM 3275 HG2 ARG A 222 10.185 8.554 -29.549 1.00 0.00 H +ATOM 3276 HG3 ARG A 222 11.954 8.372 -29.778 1.00 0.00 H +ATOM 3277 HD2 ARG A 222 10.031 10.630 -30.794 1.00 0.00 H +ATOM 3278 HD3 ARG A 222 11.657 10.741 -30.232 1.00 0.00 H +ATOM 3279 HE ARG A 222 12.761 10.038 -32.042 1.00 0.00 H +ATOM 3280 HH11 ARG A 222 9.409 9.913 -33.067 1.00 0.00 H +ATOM 3281 HH12 ARG A 222 9.793 10.211 -34.701 1.00 0.00 H +ATOM 3282 HH21 ARG A 222 13.136 10.870 -34.147 1.00 0.00 H +ATOM 3283 HH22 ARG A 222 11.995 10.696 -35.400 1.00 0.00 H +ATOM 3284 N SER A 223 7.880 6.041 -30.596 1.00 0.00 N +ATOM 3285 CA SER A 223 6.606 5.977 -29.923 1.00 0.00 C +ATOM 3286 C SER A 223 6.464 4.752 -29.026 1.00 0.00 C +ATOM 3287 O SER A 223 5.860 4.870 -27.911 1.00 0.00 O +ATOM 3288 CB SER A 223 5.508 6.066 -31.001 1.00 0.00 C +ATOM 3289 OG SER A 223 5.435 7.316 -31.653 1.00 0.00 O +ATOM 3290 H SER A 223 7.846 6.086 -31.605 1.00 0.00 H +ATOM 3291 HA SER A 223 6.508 6.857 -29.286 1.00 0.00 H +ATOM 3292 HB2 SER A 223 5.606 5.208 -31.667 1.00 0.00 H +ATOM 3293 HB3 SER A 223 4.544 5.886 -30.526 1.00 0.00 H +ATOM 3294 HG SER A 223 5.330 7.990 -30.977 1.00 0.00 H +ATOM 3295 N THR A 224 6.999 3.582 -29.443 1.00 0.00 N +ATOM 3296 CA THR A 224 7.190 2.404 -28.547 1.00 0.00 C +ATOM 3297 C THR A 224 8.041 2.723 -27.250 1.00 0.00 C +ATOM 3298 O THR A 224 7.591 2.514 -26.124 1.00 0.00 O +ATOM 3299 CB THR A 224 7.792 1.132 -29.284 1.00 0.00 C +ATOM 3300 CG2 THR A 224 8.413 -0.005 -28.418 1.00 0.00 C +ATOM 3301 OG1 THR A 224 6.766 0.408 -30.051 1.00 0.00 O +ATOM 3302 H THR A 224 7.547 3.704 -30.282 1.00 0.00 H +ATOM 3303 HA THR A 224 6.166 2.139 -28.285 1.00 0.00 H +ATOM 3304 HB THR A 224 8.578 1.468 -29.959 1.00 0.00 H +ATOM 3305 HG1 THR A 224 7.277 -0.166 -30.627 1.00 0.00 H +ATOM 3306 HG21 THR A 224 7.923 -0.482 -27.569 1.00 0.00 H +ATOM 3307 HG22 THR A 224 8.742 -0.851 -29.021 1.00 0.00 H +ATOM 3308 HG23 THR A 224 9.384 0.338 -28.061 1.00 0.00 H +ATOM 3309 N LEU A 225 9.223 3.392 -27.521 1.00 0.00 N +ATOM 3310 CA LEU A 225 10.170 3.694 -26.456 1.00 0.00 C +ATOM 3311 C LEU A 225 9.562 4.708 -25.438 1.00 0.00 C +ATOM 3312 O LEU A 225 9.834 4.584 -24.243 1.00 0.00 O +ATOM 3313 CB LEU A 225 11.529 4.225 -27.068 1.00 0.00 C +ATOM 3314 CG LEU A 225 12.520 3.224 -27.627 1.00 0.00 C +ATOM 3315 CD1 LEU A 225 13.393 3.867 -28.646 1.00 0.00 C +ATOM 3316 CD2 LEU A 225 13.356 2.462 -26.580 1.00 0.00 C +ATOM 3317 H LEU A 225 9.531 3.467 -28.480 1.00 0.00 H +ATOM 3318 HA LEU A 225 10.316 2.739 -25.951 1.00 0.00 H +ATOM 3319 HB2 LEU A 225 11.211 4.954 -27.813 1.00 0.00 H +ATOM 3320 HB3 LEU A 225 12.081 4.839 -26.356 1.00 0.00 H +ATOM 3321 HG LEU A 225 12.040 2.411 -28.172 1.00 0.00 H +ATOM 3322 HD11 LEU A 225 14.177 3.163 -28.924 1.00 0.00 H +ATOM 3323 HD12 LEU A 225 12.821 4.143 -29.532 1.00 0.00 H +ATOM 3324 HD13 LEU A 225 13.892 4.700 -28.150 1.00 0.00 H +ATOM 3325 HD21 LEU A 225 13.646 2.972 -25.662 1.00 0.00 H +ATOM 3326 HD22 LEU A 225 12.786 1.635 -26.156 1.00 0.00 H +ATOM 3327 HD23 LEU A 225 14.244 2.040 -27.049 1.00 0.00 H +ATOM 3328 N GLN A 226 8.803 5.695 -25.945 1.00 0.00 N +ATOM 3329 CA GLN A 226 8.269 6.812 -25.126 1.00 0.00 C +ATOM 3330 C GLN A 226 7.246 6.218 -24.182 1.00 0.00 C +ATOM 3331 O GLN A 226 7.211 6.470 -23.016 1.00 0.00 O +ATOM 3332 CB GLN A 226 7.751 8.065 -25.979 1.00 0.00 C +ATOM 3333 CG GLN A 226 8.969 8.727 -26.616 1.00 0.00 C +ATOM 3334 CD GLN A 226 8.720 9.996 -27.486 1.00 0.00 C +ATOM 3335 NE2 GLN A 226 7.532 10.149 -28.037 1.00 0.00 N +ATOM 3336 OE1 GLN A 226 9.606 10.732 -27.824 1.00 0.00 O +ATOM 3337 H GLN A 226 8.794 5.686 -26.955 1.00 0.00 H +ATOM 3338 HA GLN A 226 9.045 7.164 -24.445 1.00 0.00 H +ATOM 3339 HB2 GLN A 226 7.111 7.691 -26.778 1.00 0.00 H +ATOM 3340 HB3 GLN A 226 7.163 8.660 -25.280 1.00 0.00 H +ATOM 3341 HG2 GLN A 226 9.602 9.066 -25.796 1.00 0.00 H +ATOM 3342 HG3 GLN A 226 9.648 8.031 -27.108 1.00 0.00 H +ATOM 3343 HE21 GLN A 226 6.771 9.552 -27.746 1.00 0.00 H +ATOM 3344 HE22 GLN A 226 7.377 10.806 -28.788 1.00 0.00 H +ATOM 3345 N LYS A 227 6.300 5.520 -24.783 1.00 0.00 N +ATOM 3346 CA LYS A 227 5.327 4.675 -24.101 1.00 0.00 C +ATOM 3347 C LYS A 227 5.939 3.730 -23.035 1.00 0.00 C +ATOM 3348 O LYS A 227 5.478 3.803 -21.887 1.00 0.00 O +ATOM 3349 CB LYS A 227 4.460 3.904 -25.074 1.00 0.00 C +ATOM 3350 CG LYS A 227 3.401 4.634 -25.860 1.00 0.00 C +ATOM 3351 CD LYS A 227 2.442 3.654 -26.627 1.00 0.00 C +ATOM 3352 CE LYS A 227 2.964 3.050 -27.958 1.00 0.00 C +ATOM 3353 NZ LYS A 227 2.014 2.107 -28.431 1.00 0.00 N1+ +ATOM 3354 H LYS A 227 6.345 5.382 -25.783 1.00 0.00 H +ATOM 3355 HA LYS A 227 4.633 5.382 -23.647 1.00 0.00 H +ATOM 3356 HB2 LYS A 227 5.032 3.401 -25.854 1.00 0.00 H +ATOM 3357 HB3 LYS A 227 3.966 3.142 -24.471 1.00 0.00 H +ATOM 3358 HG2 LYS A 227 2.928 5.173 -25.038 1.00 0.00 H +ATOM 3359 HG3 LYS A 227 3.912 5.322 -26.534 1.00 0.00 H +ATOM 3360 HD2 LYS A 227 2.115 2.868 -25.946 1.00 0.00 H +ATOM 3361 HD3 LYS A 227 1.553 4.206 -26.931 1.00 0.00 H +ATOM 3362 HE2 LYS A 227 3.164 3.896 -28.616 1.00 0.00 H +ATOM 3363 HE3 LYS A 227 3.865 2.468 -27.764 1.00 0.00 H +ATOM 3364 HZ1 LYS A 227 1.197 2.519 -28.860 1.00 0.00 H +ATOM 3365 HZ2 LYS A 227 2.586 1.636 -29.117 1.00 0.00 H +ATOM 3366 HZ3 LYS A 227 1.644 1.452 -27.758 1.00 0.00 H +ATOM 3367 N GLU A 228 7.022 3.020 -23.287 1.00 0.00 N +ATOM 3368 CA GLU A 228 7.764 2.367 -22.269 1.00 0.00 C +ATOM 3369 C GLU A 228 8.280 3.267 -21.168 1.00 0.00 C +ATOM 3370 O GLU A 228 8.082 2.908 -20.041 1.00 0.00 O +ATOM 3371 CB GLU A 228 8.896 1.508 -22.920 1.00 0.00 C +ATOM 3372 CG GLU A 228 8.253 0.384 -23.803 1.00 0.00 C +ATOM 3373 CD GLU A 228 7.289 -0.564 -23.033 1.00 0.00 C +ATOM 3374 OE1 GLU A 228 7.871 -1.395 -22.301 1.00 0.00 O +ATOM 3375 OE2 GLU A 228 6.057 -0.326 -23.144 1.00 0.00 O1- +ATOM 3376 H GLU A 228 7.348 2.940 -24.239 1.00 0.00 H +ATOM 3377 HA GLU A 228 7.040 1.695 -21.807 1.00 0.00 H +ATOM 3378 HB2 GLU A 228 9.473 2.186 -23.549 1.00 0.00 H +ATOM 3379 HB3 GLU A 228 9.589 1.090 -22.190 1.00 0.00 H +ATOM 3380 HG2 GLU A 228 7.655 0.746 -24.640 1.00 0.00 H +ATOM 3381 HG3 GLU A 228 9.052 -0.188 -24.275 1.00 0.00 H +ATOM 3382 N VAL A 229 8.821 4.412 -21.505 1.00 0.00 N +ATOM 3383 CA VAL A 229 9.468 5.297 -20.526 1.00 0.00 C +ATOM 3384 C VAL A 229 8.439 5.938 -19.532 1.00 0.00 C +ATOM 3385 O VAL A 229 8.728 6.045 -18.315 1.00 0.00 O +ATOM 3386 CB VAL A 229 10.311 6.393 -21.119 1.00 0.00 C +ATOM 3387 CG1 VAL A 229 10.454 7.738 -20.330 1.00 0.00 C +ATOM 3388 CG2 VAL A 229 11.701 5.765 -21.464 1.00 0.00 C +ATOM 3389 H VAL A 229 9.029 4.625 -22.470 1.00 0.00 H +ATOM 3390 HA VAL A 229 10.070 4.576 -19.974 1.00 0.00 H +ATOM 3391 HB VAL A 229 9.707 6.676 -21.981 1.00 0.00 H +ATOM 3392 HG11 VAL A 229 10.810 7.842 -19.305 1.00 0.00 H +ATOM 3393 HG12 VAL A 229 11.144 8.314 -20.947 1.00 0.00 H +ATOM 3394 HG13 VAL A 229 9.532 8.284 -20.533 1.00 0.00 H +ATOM 3395 HG21 VAL A 229 12.258 5.521 -20.560 1.00 0.00 H +ATOM 3396 HG22 VAL A 229 11.739 4.898 -22.124 1.00 0.00 H +ATOM 3397 HG23 VAL A 229 12.211 6.538 -22.039 1.00 0.00 H +ATOM 3398 N HIS A 230 7.230 6.202 -20.069 1.00 0.00 N +ATOM 3399 CA HIS A 230 6.150 6.776 -19.309 1.00 0.00 C +ATOM 3400 C HIS A 230 5.512 5.853 -18.312 1.00 0.00 C +ATOM 3401 O HIS A 230 5.028 6.384 -17.331 1.00 0.00 O +ATOM 3402 CB HIS A 230 5.054 7.065 -20.372 1.00 0.00 C +ATOM 3403 CG HIS A 230 3.822 7.825 -20.014 1.00 0.00 C +ATOM 3404 CD2 HIS A 230 2.551 7.534 -20.402 1.00 0.00 C +ATOM 3405 ND1 HIS A 230 3.838 9.028 -19.294 1.00 0.00 N +ATOM 3406 CE1 HIS A 230 2.484 9.265 -19.147 1.00 0.00 C +ATOM 3407 NE2 HIS A 230 1.698 8.506 -19.850 1.00 0.00 N +ATOM 3408 H HIS A 230 7.156 6.033 -21.062 1.00 0.00 H +ATOM 3409 HA HIS A 230 6.455 7.687 -18.794 1.00 0.00 H +ATOM 3410 HB2 HIS A 230 5.315 7.631 -21.266 1.00 0.00 H +ATOM 3411 HB3 HIS A 230 4.648 6.095 -20.660 1.00 0.00 H +ATOM 3412 HD2 HIS A 230 2.254 6.668 -20.974 1.00 0.00 H +ATOM 3413 HE1 HIS A 230 2.077 10.105 -18.605 1.00 0.00 H +ATOM 3414 HE2 HIS A 230 0.704 8.675 -19.920 1.00 0.00 H +ATOM 3415 N ALA A 231 5.715 4.502 -18.441 1.00 0.00 N +ATOM 3416 CA ALA A 231 5.300 3.408 -17.575 1.00 0.00 C +ATOM 3417 C ALA A 231 6.221 3.330 -16.389 1.00 0.00 C +ATOM 3418 O ALA A 231 5.745 2.900 -15.334 1.00 0.00 O +ATOM 3419 CB ALA A 231 5.248 1.998 -18.250 1.00 0.00 C +ATOM 3420 H ALA A 231 6.138 4.211 -19.311 1.00 0.00 H +ATOM 3421 HA ALA A 231 4.315 3.737 -17.244 1.00 0.00 H +ATOM 3422 HB1 ALA A 231 4.824 1.155 -17.705 1.00 0.00 H +ATOM 3423 HB2 ALA A 231 4.453 2.054 -18.993 1.00 0.00 H +ATOM 3424 HB3 ALA A 231 6.179 1.796 -18.780 1.00 0.00 H +ATOM 3425 N ALA A 232 7.502 3.746 -16.554 1.00 0.00 N +ATOM 3426 CA ALA A 232 8.399 3.769 -15.343 1.00 0.00 C +ATOM 3427 C ALA A 232 7.875 4.908 -14.455 1.00 0.00 C +ATOM 3428 O ALA A 232 7.483 4.645 -13.295 1.00 0.00 O +ATOM 3429 CB ALA A 232 9.931 4.012 -15.655 1.00 0.00 C +ATOM 3430 H ALA A 232 7.971 3.846 -17.442 1.00 0.00 H +ATOM 3431 HA ALA A 232 8.259 2.810 -14.844 1.00 0.00 H +ATOM 3432 HB1 ALA A 232 10.221 4.905 -16.209 1.00 0.00 H +ATOM 3433 HB2 ALA A 232 10.537 4.228 -14.776 1.00 0.00 H +ATOM 3434 HB3 ALA A 232 10.406 3.141 -16.106 1.00 0.00 H +ATOM 3435 N LYS A 233 7.840 6.064 -15.098 1.00 0.00 N +ATOM 3436 CA LYS A 233 7.381 7.370 -14.531 1.00 0.00 C +ATOM 3437 C LYS A 233 5.988 7.309 -13.813 1.00 0.00 C +ATOM 3438 O LYS A 233 5.865 7.624 -12.584 1.00 0.00 O +ATOM 3439 CB LYS A 233 7.350 8.397 -15.731 1.00 0.00 C +ATOM 3440 CG LYS A 233 8.732 8.738 -16.285 1.00 0.00 C +ATOM 3441 CD LYS A 233 8.633 9.826 -17.438 1.00 0.00 C +ATOM 3442 CE LYS A 233 9.949 10.545 -17.977 1.00 0.00 C +ATOM 3443 NZ LYS A 233 9.512 11.682 -18.721 1.00 0.00 N1+ +ATOM 3444 H LYS A 233 8.226 6.037 -16.030 1.00 0.00 H +ATOM 3445 HA LYS A 233 8.033 7.812 -13.778 1.00 0.00 H +ATOM 3446 HB2 LYS A 233 6.729 8.011 -16.539 1.00 0.00 H +ATOM 3447 HB3 LYS A 233 6.847 9.310 -15.412 1.00 0.00 H +ATOM 3448 HG2 LYS A 233 9.422 9.133 -15.539 1.00 0.00 H +ATOM 3449 HG3 LYS A 233 9.296 7.868 -16.620 1.00 0.00 H +ATOM 3450 HD2 LYS A 233 8.327 9.255 -18.315 1.00 0.00 H +ATOM 3451 HD3 LYS A 233 7.779 10.468 -17.222 1.00 0.00 H +ATOM 3452 HE2 LYS A 233 10.663 10.937 -17.252 1.00 0.00 H +ATOM 3453 HE3 LYS A 233 10.571 9.870 -18.564 1.00 0.00 H +ATOM 3454 HZ1 LYS A 233 8.841 12.312 -18.308 1.00 0.00 H +ATOM 3455 HZ2 LYS A 233 10.336 12.182 -19.025 1.00 0.00 H +ATOM 3456 HZ3 LYS A 233 9.087 11.394 -19.591 1.00 0.00 H +ATOM 3457 N SER A 234 4.967 6.778 -14.539 1.00 0.00 N +ATOM 3458 CA SER A 234 3.666 6.566 -13.901 1.00 0.00 C +ATOM 3459 C SER A 234 3.558 5.640 -12.651 1.00 0.00 C +ATOM 3460 O SER A 234 2.800 5.925 -11.674 1.00 0.00 O +ATOM 3461 CB SER A 234 2.736 5.830 -14.865 1.00 0.00 C +ATOM 3462 OG SER A 234 2.457 6.711 -15.927 1.00 0.00 O +ATOM 3463 H SER A 234 5.129 6.418 -15.468 1.00 0.00 H +ATOM 3464 HA SER A 234 3.276 7.528 -13.569 1.00 0.00 H +ATOM 3465 HB2 SER A 234 3.184 5.021 -15.442 1.00 0.00 H +ATOM 3466 HB3 SER A 234 1.824 5.522 -14.353 1.00 0.00 H +ATOM 3467 HG SER A 234 2.783 6.305 -16.733 1.00 0.00 H +ATOM 3468 N ALA A 235 4.552 4.739 -12.550 1.00 0.00 N +ATOM 3469 CA ALA A 235 4.698 3.703 -11.512 1.00 0.00 C +ATOM 3470 C ALA A 235 5.514 4.226 -10.340 1.00 0.00 C +ATOM 3471 O ALA A 235 5.071 4.111 -9.171 1.00 0.00 O +ATOM 3472 CB ALA A 235 5.233 2.415 -12.207 1.00 0.00 C +ATOM 3473 H ALA A 235 5.355 4.764 -13.161 1.00 0.00 H +ATOM 3474 HA ALA A 235 3.761 3.315 -11.111 1.00 0.00 H +ATOM 3475 HB1 ALA A 235 5.571 1.653 -11.505 1.00 0.00 H +ATOM 3476 HB2 ALA A 235 4.509 1.997 -12.907 1.00 0.00 H +ATOM 3477 HB3 ALA A 235 6.036 2.621 -12.915 1.00 0.00 H +ATOM 3478 N ALA A 236 6.635 4.910 -10.640 1.00 0.00 N +ATOM 3479 CA ALA A 236 7.422 5.819 -9.756 1.00 0.00 C +ATOM 3480 C ALA A 236 6.610 6.868 -9.066 1.00 0.00 C +ATOM 3481 O ALA A 236 6.727 6.992 -7.858 1.00 0.00 O +ATOM 3482 CB ALA A 236 8.504 6.488 -10.693 1.00 0.00 C +ATOM 3483 H ALA A 236 6.789 4.942 -11.638 1.00 0.00 H +ATOM 3484 HA ALA A 236 8.009 5.246 -9.039 1.00 0.00 H +ATOM 3485 HB1 ALA A 236 7.935 6.996 -11.471 1.00 0.00 H +ATOM 3486 HB2 ALA A 236 9.102 7.242 -10.183 1.00 0.00 H +ATOM 3487 HB3 ALA A 236 9.067 5.766 -11.285 1.00 0.00 H +ATOM 3488 N ILE A 237 5.714 7.594 -9.730 1.00 0.00 N +ATOM 3489 CA ILE A 237 4.773 8.588 -9.050 1.00 0.00 C +ATOM 3490 C ILE A 237 3.842 8.086 -7.982 1.00 0.00 C +ATOM 3491 O ILE A 237 3.793 8.713 -6.927 1.00 0.00 O +ATOM 3492 CB ILE A 237 3.971 9.362 -10.149 1.00 0.00 C +ATOM 3493 CG1 ILE A 237 4.943 10.354 -10.780 1.00 0.00 C +ATOM 3494 CG2 ILE A 237 2.667 10.072 -9.810 1.00 0.00 C +ATOM 3495 CD1 ILE A 237 4.655 10.686 -12.231 1.00 0.00 C +ATOM 3496 H ILE A 237 5.605 7.390 -10.713 1.00 0.00 H +ATOM 3497 HA ILE A 237 5.280 9.393 -8.518 1.00 0.00 H +ATOM 3498 HB ILE A 237 3.720 8.651 -10.936 1.00 0.00 H +ATOM 3499 HG12 ILE A 237 5.194 11.258 -10.225 1.00 0.00 H +ATOM 3500 HG13 ILE A 237 5.952 9.949 -10.852 1.00 0.00 H +ATOM 3501 HG21 ILE A 237 2.007 9.327 -9.366 1.00 0.00 H +ATOM 3502 HG22 ILE A 237 2.842 10.896 -9.119 1.00 0.00 H +ATOM 3503 HG23 ILE A 237 2.197 10.426 -10.728 1.00 0.00 H +ATOM 3504 HD11 ILE A 237 3.830 11.393 -12.329 1.00 0.00 H +ATOM 3505 HD12 ILE A 237 5.514 11.129 -12.734 1.00 0.00 H +ATOM 3506 HD13 ILE A 237 4.427 9.789 -12.807 1.00 0.00 H +ATOM 3507 N ILE A 238 3.233 6.918 -8.336 1.00 0.00 N +ATOM 3508 CA ILE A 238 2.318 6.170 -7.438 1.00 0.00 C +ATOM 3509 C ILE A 238 3.120 5.567 -6.285 1.00 0.00 C +ATOM 3510 O ILE A 238 2.677 5.661 -5.109 1.00 0.00 O +ATOM 3511 CB ILE A 238 1.490 5.060 -8.150 1.00 0.00 C +ATOM 3512 CG1 ILE A 238 0.528 5.688 -9.133 1.00 0.00 C +ATOM 3513 CG2 ILE A 238 0.680 4.111 -7.221 1.00 0.00 C +ATOM 3514 CD1 ILE A 238 -0.009 4.695 -10.162 1.00 0.00 C +ATOM 3515 H ILE A 238 3.383 6.429 -9.207 1.00 0.00 H +ATOM 3516 HA ILE A 238 1.646 6.907 -6.997 1.00 0.00 H +ATOM 3517 HB ILE A 238 2.186 4.441 -8.717 1.00 0.00 H +ATOM 3518 HG12 ILE A 238 -0.233 6.169 -8.519 1.00 0.00 H +ATOM 3519 HG13 ILE A 238 1.086 6.379 -9.764 1.00 0.00 H +ATOM 3520 HG21 ILE A 238 0.010 3.364 -7.648 1.00 0.00 H +ATOM 3521 HG22 ILE A 238 1.356 3.583 -6.549 1.00 0.00 H +ATOM 3522 HG23 ILE A 238 0.128 4.728 -6.512 1.00 0.00 H +ATOM 3523 HD11 ILE A 238 -0.959 4.228 -9.903 1.00 0.00 H +ATOM 3524 HD12 ILE A 238 -0.138 5.197 -11.121 1.00 0.00 H +ATOM 3525 HD13 ILE A 238 0.583 3.784 -10.246 1.00 0.00 H +ATOM 3526 N ALA A 239 4.272 4.963 -6.543 1.00 0.00 N +ATOM 3527 CA ALA A 239 5.255 4.602 -5.479 1.00 0.00 C +ATOM 3528 C ALA A 239 5.680 5.737 -4.509 1.00 0.00 C +ATOM 3529 O ALA A 239 5.822 5.457 -3.320 1.00 0.00 O +ATOM 3530 CB ALA A 239 6.524 3.935 -6.101 1.00 0.00 C +ATOM 3531 H ALA A 239 4.557 4.851 -7.505 1.00 0.00 H +ATOM 3532 HA ALA A 239 4.737 3.789 -4.968 1.00 0.00 H +ATOM 3533 HB1 ALA A 239 7.368 3.918 -5.412 1.00 0.00 H +ATOM 3534 HB2 ALA A 239 6.242 2.895 -6.263 1.00 0.00 H +ATOM 3535 HB3 ALA A 239 6.954 4.419 -6.977 1.00 0.00 H +ATOM 3536 N GLY A 240 5.986 6.850 -5.046 1.00 0.00 N +ATOM 3537 CA GLY A 240 6.401 7.996 -4.224 1.00 0.00 C +ATOM 3538 C GLY A 240 5.300 8.663 -3.419 1.00 0.00 C +ATOM 3539 O GLY A 240 5.565 9.088 -2.276 1.00 0.00 O +ATOM 3540 H GLY A 240 5.907 7.143 -6.009 1.00 0.00 H +ATOM 3541 HA2 GLY A 240 7.161 7.709 -3.498 1.00 0.00 H +ATOM 3542 HA3 GLY A 240 6.907 8.649 -4.935 1.00 0.00 H +ATOM 3543 N LEU A 241 4.095 8.808 -3.986 1.00 0.00 N +ATOM 3544 CA LEU A 241 2.926 9.313 -3.252 1.00 0.00 C +ATOM 3545 C LEU A 241 2.433 8.304 -2.203 1.00 0.00 C +ATOM 3546 O LEU A 241 2.014 8.721 -1.118 1.00 0.00 O +ATOM 3547 CB LEU A 241 1.855 9.652 -4.273 1.00 0.00 C +ATOM 3548 CG LEU A 241 2.178 10.898 -5.244 1.00 0.00 C +ATOM 3549 CD1 LEU A 241 1.298 10.842 -6.500 1.00 0.00 C +ATOM 3550 CD2 LEU A 241 1.971 12.145 -4.356 1.00 0.00 C +ATOM 3551 H LEU A 241 3.948 8.483 -4.931 1.00 0.00 H +ATOM 3552 HA LEU A 241 3.211 10.291 -2.865 1.00 0.00 H +ATOM 3553 HB2 LEU A 241 1.760 8.778 -4.916 1.00 0.00 H +ATOM 3554 HB3 LEU A 241 0.843 9.750 -3.880 1.00 0.00 H +ATOM 3555 HG LEU A 241 3.230 10.784 -5.503 1.00 0.00 H +ATOM 3556 HD11 LEU A 241 0.858 9.859 -6.669 1.00 0.00 H +ATOM 3557 HD12 LEU A 241 0.527 11.611 -6.540 1.00 0.00 H +ATOM 3558 HD13 LEU A 241 1.863 11.118 -7.389 1.00 0.00 H +ATOM 3559 HD21 LEU A 241 1.677 13.062 -4.866 1.00 0.00 H +ATOM 3560 HD22 LEU A 241 1.221 12.059 -3.570 1.00 0.00 H +ATOM 3561 HD23 LEU A 241 2.903 12.444 -3.875 1.00 0.00 H +ATOM 3562 N PHE A 242 2.479 7.006 -2.469 1.00 0.00 N +ATOM 3563 CA PHE A 242 2.389 5.947 -1.479 1.00 0.00 C +ATOM 3564 C PHE A 242 3.395 6.146 -0.316 1.00 0.00 C +ATOM 3565 O PHE A 242 2.966 6.180 0.822 1.00 0.00 O +ATOM 3566 CB PHE A 242 2.456 4.536 -2.183 1.00 0.00 C +ATOM 3567 CG PHE A 242 2.564 3.291 -1.245 1.00 0.00 C +ATOM 3568 CD1 PHE A 242 3.788 2.970 -0.588 1.00 0.00 C +ATOM 3569 CD2 PHE A 242 1.472 2.372 -1.114 1.00 0.00 C +ATOM 3570 CE1 PHE A 242 3.821 1.953 0.324 1.00 0.00 C +ATOM 3571 CE2 PHE A 242 1.575 1.270 -0.280 1.00 0.00 C +ATOM 3572 CZ PHE A 242 2.697 1.080 0.488 1.00 0.00 C +ATOM 3573 H PHE A 242 2.554 6.626 -3.402 1.00 0.00 H +ATOM 3574 HA PHE A 242 1.451 6.061 -0.936 1.00 0.00 H +ATOM 3575 HB2 PHE A 242 1.548 4.457 -2.780 1.00 0.00 H +ATOM 3576 HB3 PHE A 242 3.354 4.531 -2.801 1.00 0.00 H +ATOM 3577 HD1 PHE A 242 4.728 3.476 -0.757 1.00 0.00 H +ATOM 3578 HD2 PHE A 242 0.561 2.594 -1.649 1.00 0.00 H +ATOM 3579 HE1 PHE A 242 4.756 1.830 0.851 1.00 0.00 H +ATOM 3580 HE2 PHE A 242 0.777 0.543 -0.231 1.00 0.00 H +ATOM 3581 HZ PHE A 242 2.735 0.221 1.142 1.00 0.00 H +ATOM 3582 N ALA A 243 4.688 6.270 -0.641 1.00 0.00 N +ATOM 3583 CA ALA A 243 5.735 6.432 0.297 1.00 0.00 C +ATOM 3584 C ALA A 243 5.664 7.727 1.198 1.00 0.00 C +ATOM 3585 O ALA A 243 5.885 7.696 2.396 1.00 0.00 O +ATOM 3586 CB ALA A 243 7.040 6.270 -0.411 1.00 0.00 C +ATOM 3587 H ALA A 243 4.879 6.143 -1.625 1.00 0.00 H +ATOM 3588 HA ALA A 243 5.562 5.615 0.998 1.00 0.00 H +ATOM 3589 HB1 ALA A 243 6.902 5.303 -0.897 1.00 0.00 H +ATOM 3590 HB2 ALA A 243 7.184 7.085 -1.121 1.00 0.00 H +ATOM 3591 HB3 ALA A 243 7.858 6.415 0.294 1.00 0.00 H +ATOM 3592 N LEU A 244 5.109 8.760 0.639 1.00 0.00 N +ATOM 3593 CA LEU A 244 4.697 9.977 1.373 1.00 0.00 C +ATOM 3594 C LEU A 244 3.685 9.711 2.415 1.00 0.00 C +ATOM 3595 O LEU A 244 3.804 10.295 3.444 1.00 0.00 O +ATOM 3596 CB LEU A 244 4.283 11.012 0.275 1.00 0.00 C +ATOM 3597 CG LEU A 244 3.875 12.436 0.754 1.00 0.00 C +ATOM 3598 CD1 LEU A 244 4.413 13.500 -0.275 1.00 0.00 C +ATOM 3599 CD2 LEU A 244 2.462 12.511 1.163 1.00 0.00 C +ATOM 3600 H LEU A 244 4.646 8.650 -0.252 1.00 0.00 H +ATOM 3601 HA LEU A 244 5.521 10.397 1.950 1.00 0.00 H +ATOM 3602 HB2 LEU A 244 5.111 11.086 -0.430 1.00 0.00 H +ATOM 3603 HB3 LEU A 244 3.442 10.573 -0.261 1.00 0.00 H +ATOM 3604 HG LEU A 244 4.494 12.479 1.650 1.00 0.00 H +ATOM 3605 HD11 LEU A 244 3.650 14.210 -0.595 1.00 0.00 H +ATOM 3606 HD12 LEU A 244 5.123 14.105 0.289 1.00 0.00 H +ATOM 3607 HD13 LEU A 244 5.009 13.023 -1.053 1.00 0.00 H +ATOM 3608 HD21 LEU A 244 1.801 11.865 0.585 1.00 0.00 H +ATOM 3609 HD22 LEU A 244 2.398 12.179 2.200 1.00 0.00 H +ATOM 3610 HD23 LEU A 244 2.145 13.550 1.076 1.00 0.00 H +ATOM 3611 N CYS A 245 2.678 8.839 2.020 1.00 0.00 N +ATOM 3612 CA CYS A 245 1.479 8.555 2.810 1.00 0.00 C +ATOM 3613 C CYS A 245 1.832 7.782 4.102 1.00 0.00 C +ATOM 3614 O CYS A 245 1.113 7.922 5.132 1.00 0.00 O +ATOM 3615 CB CYS A 245 0.439 7.714 2.022 1.00 0.00 C +ATOM 3616 SG CYS A 245 -0.178 8.855 0.803 1.00 0.00 S +ATOM 3617 H CYS A 245 2.673 8.475 1.078 1.00 0.00 H +ATOM 3618 HA CYS A 245 1.046 9.530 3.035 1.00 0.00 H +ATOM 3619 HB2 CYS A 245 0.821 6.741 1.714 1.00 0.00 H +ATOM 3620 HB3 CYS A 245 -0.376 7.531 2.723 1.00 0.00 H +ATOM 3621 HG CYS A 245 0.874 8.773 -0.017 1.00 0.00 H +ATOM 3622 N TRP A 246 2.878 6.909 4.045 1.00 0.00 N +ATOM 3623 CA TRP A 246 3.066 5.945 5.117 1.00 0.00 C +ATOM 3624 C TRP A 246 4.329 6.331 5.955 1.00 0.00 C +ATOM 3625 O TRP A 246 4.360 5.879 7.125 1.00 0.00 O +ATOM 3626 CB TRP A 246 3.294 4.553 4.571 1.00 0.00 C +ATOM 3627 CG TRP A 246 2.028 3.789 4.276 1.00 0.00 C +ATOM 3628 CD1 TRP A 246 1.583 3.481 3.037 1.00 0.00 C +ATOM 3629 CD2 TRP A 246 1.018 3.288 5.217 1.00 0.00 C +ATOM 3630 CE2 TRP A 246 -0.031 2.557 4.472 1.00 0.00 C +ATOM 3631 CE3 TRP A 246 0.950 3.217 6.692 1.00 0.00 C +ATOM 3632 NE1 TRP A 246 0.407 2.652 3.088 1.00 0.00 N +ATOM 3633 CZ2 TRP A 246 -0.989 1.737 5.180 1.00 0.00 C +ATOM 3634 CZ3 TRP A 246 -0.029 2.387 7.339 1.00 0.00 C +ATOM 3635 CH2 TRP A 246 -0.973 1.700 6.614 1.00 0.00 C +ATOM 3636 H TRP A 246 3.396 6.794 3.186 1.00 0.00 H +ATOM 3637 HA TRP A 246 2.308 5.899 5.899 1.00 0.00 H +ATOM 3638 HB2 TRP A 246 4.117 4.507 3.858 1.00 0.00 H +ATOM 3639 HB3 TRP A 246 3.754 4.038 5.414 1.00 0.00 H +ATOM 3640 HD1 TRP A 246 2.217 3.685 2.186 1.00 0.00 H +ATOM 3641 HE1 TRP A 246 -0.079 2.249 2.299 1.00 0.00 H +ATOM 3642 HE3 TRP A 246 1.530 3.850 7.347 1.00 0.00 H +ATOM 3643 HZ2 TRP A 246 -1.668 1.065 4.677 1.00 0.00 H +ATOM 3644 HZ3 TRP A 246 -0.188 2.360 8.407 1.00 0.00 H +ATOM 3645 HH2 TRP A 246 -1.619 1.093 7.230 1.00 0.00 H +ATOM 3646 N LEU A 247 5.325 7.049 5.401 1.00 0.00 N +ATOM 3647 CA LEU A 247 6.564 7.467 6.167 1.00 0.00 C +ATOM 3648 C LEU A 247 6.260 8.345 7.386 1.00 0.00 C +ATOM 3649 O LEU A 247 6.991 8.228 8.395 1.00 0.00 O +ATOM 3650 CB LEU A 247 7.630 8.010 5.150 1.00 0.00 C +ATOM 3651 CG LEU A 247 8.398 6.986 4.262 1.00 0.00 C +ATOM 3652 CD1 LEU A 247 9.044 7.580 3.004 1.00 0.00 C +ATOM 3653 CD2 LEU A 247 9.322 6.125 5.033 1.00 0.00 C +ATOM 3654 H LEU A 247 5.241 7.284 4.422 1.00 0.00 H +ATOM 3655 HA LEU A 247 7.009 6.533 6.511 1.00 0.00 H +ATOM 3656 HB2 LEU A 247 7.076 8.728 4.545 1.00 0.00 H +ATOM 3657 HB3 LEU A 247 8.404 8.547 5.698 1.00 0.00 H +ATOM 3658 HG LEU A 247 7.601 6.328 3.916 1.00 0.00 H +ATOM 3659 HD11 LEU A 247 8.790 8.618 2.792 1.00 0.00 H +ATOM 3660 HD12 LEU A 247 10.123 7.503 3.135 1.00 0.00 H +ATOM 3661 HD13 LEU A 247 8.682 7.010 2.148 1.00 0.00 H +ATOM 3662 HD21 LEU A 247 9.975 6.778 5.612 1.00 0.00 H +ATOM 3663 HD22 LEU A 247 8.850 5.476 5.771 1.00 0.00 H +ATOM 3664 HD23 LEU A 247 9.950 5.546 4.356 1.00 0.00 H +ATOM 3665 N PRO A 248 5.268 9.214 7.456 1.00 0.00 N +ATOM 3666 CA PRO A 248 4.906 9.963 8.656 1.00 0.00 C +ATOM 3667 C PRO A 248 4.728 9.106 9.882 1.00 0.00 C +ATOM 3668 O PRO A 248 5.425 9.352 10.879 1.00 0.00 O +ATOM 3669 CB PRO A 248 3.702 10.820 8.297 1.00 0.00 C +ATOM 3670 CG PRO A 248 3.880 11.033 6.831 1.00 0.00 C +ATOM 3671 CD PRO A 248 4.531 9.748 6.312 1.00 0.00 C +ATOM 3672 HA PRO A 248 5.760 10.598 8.892 1.00 0.00 H +ATOM 3673 HB2 PRO A 248 2.764 10.266 8.298 1.00 0.00 H +ATOM 3674 HB3 PRO A 248 3.577 11.742 8.865 1.00 0.00 H +ATOM 3675 HG2 PRO A 248 3.077 11.480 6.245 1.00 0.00 H +ATOM 3676 HG3 PRO A 248 4.712 11.728 6.719 1.00 0.00 H +ATOM 3677 HD2 PRO A 248 3.762 9.058 5.966 1.00 0.00 H +ATOM 3678 HD3 PRO A 248 5.166 9.876 5.436 1.00 0.00 H +ATOM 3679 N LEU A 249 3.848 8.120 9.833 1.00 0.00 N +ATOM 3680 CA LEU A 249 3.807 6.994 10.855 1.00 0.00 C +ATOM 3681 C LEU A 249 5.162 6.284 11.272 1.00 0.00 C +ATOM 3682 O LEU A 249 5.476 6.241 12.488 1.00 0.00 O +ATOM 3683 CB LEU A 249 2.704 5.985 10.497 1.00 0.00 C +ATOM 3684 CG LEU A 249 1.248 6.528 10.699 1.00 0.00 C +ATOM 3685 CD1 LEU A 249 0.266 5.508 10.049 1.00 0.00 C +ATOM 3686 CD2 LEU A 249 0.934 6.866 12.178 1.00 0.00 C +ATOM 3687 H LEU A 249 3.397 7.902 8.956 1.00 0.00 H +ATOM 3688 HA LEU A 249 3.495 7.300 11.854 1.00 0.00 H +ATOM 3689 HB2 LEU A 249 2.865 5.715 9.453 1.00 0.00 H +ATOM 3690 HB3 LEU A 249 2.883 5.009 10.947 1.00 0.00 H +ATOM 3691 HG LEU A 249 1.009 7.367 10.045 1.00 0.00 H +ATOM 3692 HD11 LEU A 249 -0.138 5.758 9.068 1.00 0.00 H +ATOM 3693 HD12 LEU A 249 0.806 4.601 9.777 1.00 0.00 H +ATOM 3694 HD13 LEU A 249 -0.553 5.264 10.726 1.00 0.00 H +ATOM 3695 HD21 LEU A 249 1.073 7.925 12.397 1.00 0.00 H +ATOM 3696 HD22 LEU A 249 -0.102 6.637 12.431 1.00 0.00 H +ATOM 3697 HD23 LEU A 249 1.620 6.369 12.863 1.00 0.00 H +ATOM 3698 N HIS A 250 5.856 5.732 10.282 1.00 0.00 N +ATOM 3699 CA HIS A 250 7.157 5.036 10.516 1.00 0.00 C +ATOM 3700 C HIS A 250 8.176 5.971 11.341 1.00 0.00 C +ATOM 3701 O HIS A 250 8.726 5.588 12.371 1.00 0.00 O +ATOM 3702 CB HIS A 250 7.836 4.370 9.275 1.00 0.00 C +ATOM 3703 CG HIS A 250 6.917 3.222 8.844 1.00 0.00 C +ATOM 3704 CD2 HIS A 250 6.145 3.095 7.720 1.00 0.00 C +ATOM 3705 ND1 HIS A 250 6.679 2.116 9.645 1.00 0.00 N +ATOM 3706 CE1 HIS A 250 5.786 1.353 9.018 1.00 0.00 C +ATOM 3707 NE2 HIS A 250 5.463 1.856 7.792 1.00 0.00 N +ATOM 3708 H HIS A 250 5.647 5.909 9.310 1.00 0.00 H +ATOM 3709 HA HIS A 250 6.924 4.220 11.201 1.00 0.00 H +ATOM 3710 HB2 HIS A 250 7.952 5.047 8.428 1.00 0.00 H +ATOM 3711 HB3 HIS A 250 8.831 4.096 9.625 1.00 0.00 H +ATOM 3712 HD2 HIS A 250 6.062 3.718 6.841 1.00 0.00 H +ATOM 3713 HE1 HIS A 250 5.440 0.400 9.390 1.00 0.00 H +ATOM 3714 HE2 HIS A 250 4.796 1.341 7.236 1.00 0.00 H +ATOM 3715 N ILE A 251 8.320 7.198 10.821 1.00 0.00 N +ATOM 3716 CA ILE A 251 9.232 8.156 11.484 1.00 0.00 C +ATOM 3717 C ILE A 251 8.676 8.620 12.877 1.00 0.00 C +ATOM 3718 O ILE A 251 9.442 8.788 13.766 1.00 0.00 O +ATOM 3719 CB ILE A 251 9.571 9.408 10.499 1.00 0.00 C +ATOM 3720 CG1 ILE A 251 10.327 8.914 9.217 1.00 0.00 C +ATOM 3721 CG2 ILE A 251 10.339 10.510 11.213 1.00 0.00 C +ATOM 3722 CD1 ILE A 251 10.308 9.846 8.073 1.00 0.00 C +ATOM 3723 H ILE A 251 7.986 7.420 9.894 1.00 0.00 H +ATOM 3724 HA ILE A 251 10.221 7.701 11.535 1.00 0.00 H +ATOM 3725 HB ILE A 251 8.636 9.877 10.192 1.00 0.00 H +ATOM 3726 HG12 ILE A 251 11.376 8.633 9.311 1.00 0.00 H +ATOM 3727 HG13 ILE A 251 9.861 8.009 8.825 1.00 0.00 H +ATOM 3728 HG21 ILE A 251 11.174 10.169 11.826 1.00 0.00 H +ATOM 3729 HG22 ILE A 251 10.666 11.226 10.459 1.00 0.00 H +ATOM 3730 HG23 ILE A 251 9.729 11.079 11.915 1.00 0.00 H +ATOM 3731 HD11 ILE A 251 10.929 10.735 8.187 1.00 0.00 H +ATOM 3732 HD12 ILE A 251 10.435 9.365 7.103 1.00 0.00 H +ATOM 3733 HD13 ILE A 251 9.285 10.185 7.910 1.00 0.00 H +ATOM 3734 N ILE A 252 7.370 8.812 13.029 1.00 0.00 N +ATOM 3735 CA ILE A 252 6.759 9.230 14.338 1.00 0.00 C +ATOM 3736 C ILE A 252 7.016 8.079 15.397 1.00 0.00 C +ATOM 3737 O ILE A 252 7.343 8.350 16.548 1.00 0.00 O +ATOM 3738 CB ILE A 252 5.277 9.577 14.247 1.00 0.00 C +ATOM 3739 CG1 ILE A 252 5.048 11.045 13.763 1.00 0.00 C +ATOM 3740 CG2 ILE A 252 4.455 9.269 15.527 1.00 0.00 C +ATOM 3741 CD1 ILE A 252 3.680 11.304 13.093 1.00 0.00 C +ATOM 3742 H ILE A 252 6.739 8.765 12.242 1.00 0.00 H +ATOM 3743 HA ILE A 252 7.325 10.103 14.663 1.00 0.00 H +ATOM 3744 HB ILE A 252 4.882 8.878 13.510 1.00 0.00 H +ATOM 3745 HG12 ILE A 252 5.290 11.763 14.546 1.00 0.00 H +ATOM 3746 HG13 ILE A 252 5.757 11.404 13.018 1.00 0.00 H +ATOM 3747 HG21 ILE A 252 3.381 9.457 15.521 1.00 0.00 H +ATOM 3748 HG22 ILE A 252 4.324 8.190 15.602 1.00 0.00 H +ATOM 3749 HG23 ILE A 252 4.708 9.674 16.506 1.00 0.00 H +ATOM 3750 HD11 ILE A 252 3.133 10.514 12.577 1.00 0.00 H +ATOM 3751 HD12 ILE A 252 2.922 11.836 13.668 1.00 0.00 H +ATOM 3752 HD13 ILE A 252 3.831 12.100 12.364 1.00 0.00 H +ATOM 3753 N ASN A 253 6.885 6.812 14.920 1.00 0.00 N +ATOM 3754 CA ASN A 253 7.046 5.538 15.688 1.00 0.00 C +ATOM 3755 C ASN A 253 8.548 5.392 15.999 1.00 0.00 C +ATOM 3756 O ASN A 253 8.885 5.183 17.144 1.00 0.00 O +ATOM 3757 CB ASN A 253 6.499 4.258 14.948 1.00 0.00 C +ATOM 3758 CG ASN A 253 5.059 4.055 15.105 1.00 0.00 C +ATOM 3759 ND2 ASN A 253 4.614 3.039 14.413 1.00 0.00 N +ATOM 3760 OD1 ASN A 253 4.290 4.742 15.782 1.00 0.00 O +ATOM 3761 H ASN A 253 6.758 6.654 13.930 1.00 0.00 H +ATOM 3762 HA ASN A 253 6.535 5.633 16.646 1.00 0.00 H +ATOM 3763 HB2 ASN A 253 6.634 4.406 13.877 1.00 0.00 H +ATOM 3764 HB3 ASN A 253 6.947 3.358 15.369 1.00 0.00 H +ATOM 3765 HD21 ASN A 253 5.219 2.486 13.823 1.00 0.00 H +ATOM 3766 HD22 ASN A 253 3.634 2.830 14.290 1.00 0.00 H +ATOM 3767 N CYS A 254 9.395 5.745 15.045 1.00 0.00 N +ATOM 3768 CA CYS A 254 10.887 5.890 15.227 1.00 0.00 C +ATOM 3769 C CYS A 254 11.185 6.943 16.252 1.00 0.00 C +ATOM 3770 O CYS A 254 11.859 6.703 17.237 1.00 0.00 O +ATOM 3771 CB CYS A 254 11.735 6.282 13.982 1.00 0.00 C +ATOM 3772 SG CYS A 254 12.225 4.831 13.066 1.00 0.00 S +ATOM 3773 H CYS A 254 9.085 5.742 14.084 1.00 0.00 H +ATOM 3774 HA CYS A 254 11.265 4.960 15.654 1.00 0.00 H +ATOM 3775 HB2 CYS A 254 11.222 6.975 13.314 1.00 0.00 H +ATOM 3776 HB3 CYS A 254 12.648 6.803 14.270 1.00 0.00 H +ATOM 3777 HG CYS A 254 11.012 4.336 12.803 1.00 0.00 H +ATOM 3778 N PHE A 255 10.753 8.181 16.078 1.00 0.00 N +ATOM 3779 CA PHE A 255 11.027 9.280 17.013 1.00 0.00 C +ATOM 3780 C PHE A 255 10.479 9.138 18.476 1.00 0.00 C +ATOM 3781 O PHE A 255 10.874 9.897 19.408 1.00 0.00 O +ATOM 3782 CB PHE A 255 10.687 10.648 16.312 1.00 0.00 C +ATOM 3783 CG PHE A 255 11.627 11.268 15.305 1.00 0.00 C +ATOM 3784 CD1 PHE A 255 12.987 11.225 15.475 1.00 0.00 C +ATOM 3785 CD2 PHE A 255 11.106 11.928 14.191 1.00 0.00 C +ATOM 3786 CE1 PHE A 255 13.786 11.903 14.538 1.00 0.00 C +ATOM 3787 CE2 PHE A 255 11.887 12.619 13.255 1.00 0.00 C +ATOM 3788 CZ PHE A 255 13.236 12.559 13.447 1.00 0.00 C +ATOM 3789 H PHE A 255 10.328 8.432 15.197 1.00 0.00 H +ATOM 3790 HA PHE A 255 12.114 9.243 17.083 1.00 0.00 H +ATOM 3791 HB2 PHE A 255 9.727 10.431 15.843 1.00 0.00 H +ATOM 3792 HB3 PHE A 255 10.476 11.330 17.136 1.00 0.00 H +ATOM 3793 HD1 PHE A 255 13.414 10.715 16.326 1.00 0.00 H +ATOM 3794 HD2 PHE A 255 10.037 11.856 14.056 1.00 0.00 H +ATOM 3795 HE1 PHE A 255 14.801 12.189 14.774 1.00 0.00 H +ATOM 3796 HE2 PHE A 255 11.640 13.069 12.305 1.00 0.00 H +ATOM 3797 HZ PHE A 255 13.874 13.106 12.768 1.00 0.00 H +ATOM 3798 N THR A 256 9.515 8.229 18.694 1.00 0.00 N +ATOM 3799 CA THR A 256 8.995 7.828 20.011 1.00 0.00 C +ATOM 3800 C THR A 256 9.931 6.681 20.554 1.00 0.00 C +ATOM 3801 O THR A 256 10.293 6.685 21.729 1.00 0.00 O +ATOM 3802 CB THR A 256 7.541 7.351 20.002 1.00 0.00 C +ATOM 3803 CG2 THR A 256 6.869 7.162 21.373 1.00 0.00 C +ATOM 3804 OG1 THR A 256 6.853 8.339 19.220 1.00 0.00 O +ATOM 3805 H THR A 256 9.026 8.054 17.828 1.00 0.00 H +ATOM 3806 HA THR A 256 9.186 8.669 20.678 1.00 0.00 H +ATOM 3807 HB THR A 256 7.498 6.361 19.547 1.00 0.00 H +ATOM 3808 HG1 THR A 256 7.065 8.234 18.290 1.00 0.00 H +ATOM 3809 HG21 THR A 256 5.786 7.249 21.285 1.00 0.00 H +ATOM 3810 HG22 THR A 256 7.058 6.241 21.925 1.00 0.00 H +ATOM 3811 HG23 THR A 256 7.061 8.058 21.964 1.00 0.00 H +ATOM 3812 N PHE A 257 10.354 5.770 19.625 1.00 0.00 N +ATOM 3813 CA PHE A 257 11.143 4.554 20.042 1.00 0.00 C +ATOM 3814 C PHE A 257 12.650 4.921 20.294 1.00 0.00 C +ATOM 3815 O PHE A 257 13.319 4.282 21.120 1.00 0.00 O +ATOM 3816 CB PHE A 257 10.834 3.388 18.995 1.00 0.00 C +ATOM 3817 CG PHE A 257 11.523 2.093 19.345 1.00 0.00 C +ATOM 3818 CD1 PHE A 257 10.846 1.158 20.162 1.00 0.00 C +ATOM 3819 CD2 PHE A 257 12.836 1.787 18.878 1.00 0.00 C +ATOM 3820 CE1 PHE A 257 11.502 -0.019 20.506 1.00 0.00 C +ATOM 3821 CE2 PHE A 257 13.441 0.611 19.265 1.00 0.00 C +ATOM 3822 CZ PHE A 257 12.776 -0.304 20.067 1.00 0.00 C +ATOM 3823 H PHE A 257 9.990 5.814 18.684 1.00 0.00 H +ATOM 3824 HA PHE A 257 10.720 4.050 20.911 1.00 0.00 H +ATOM 3825 HB2 PHE A 257 9.765 3.176 19.037 1.00 0.00 H +ATOM 3826 HB3 PHE A 257 11.089 3.644 17.967 1.00 0.00 H +ATOM 3827 HD1 PHE A 257 9.808 1.315 20.415 1.00 0.00 H +ATOM 3828 HD2 PHE A 257 13.409 2.474 18.272 1.00 0.00 H +ATOM 3829 HE1 PHE A 257 11.020 -0.648 21.239 1.00 0.00 H +ATOM 3830 HE2 PHE A 257 14.474 0.474 18.984 1.00 0.00 H +ATOM 3831 HZ PHE A 257 13.287 -1.123 20.551 1.00 0.00 H +ATOM 3832 N PHE A 258 13.218 5.863 19.446 1.00 0.00 N +ATOM 3833 CA PHE A 258 14.649 6.325 19.580 1.00 0.00 C +ATOM 3834 C PHE A 258 14.780 7.335 20.660 1.00 0.00 C +ATOM 3835 O PHE A 258 15.254 8.438 20.477 1.00 0.00 O +ATOM 3836 CB PHE A 258 15.172 6.818 18.220 1.00 0.00 C +ATOM 3837 CG PHE A 258 15.187 5.834 17.081 1.00 0.00 C +ATOM 3838 CD1 PHE A 258 15.274 4.425 17.351 1.00 0.00 C +ATOM 3839 CD2 PHE A 258 15.130 6.254 15.732 1.00 0.00 C +ATOM 3840 CE1 PHE A 258 15.198 3.520 16.343 1.00 0.00 C +ATOM 3841 CE2 PHE A 258 15.258 5.363 14.749 1.00 0.00 C +ATOM 3842 CZ PHE A 258 15.198 4.011 14.997 1.00 0.00 C +ATOM 3843 H PHE A 258 12.687 6.090 18.617 1.00 0.00 H +ATOM 3844 HA PHE A 258 15.247 5.501 19.969 1.00 0.00 H +ATOM 3845 HB2 PHE A 258 14.413 7.547 17.937 1.00 0.00 H +ATOM 3846 HB3 PHE A 258 16.098 7.392 18.257 1.00 0.00 H +ATOM 3847 HD1 PHE A 258 15.201 4.012 18.346 1.00 0.00 H +ATOM 3848 HD2 PHE A 258 15.087 7.330 15.654 1.00 0.00 H +ATOM 3849 HE1 PHE A 258 15.219 2.466 16.578 1.00 0.00 H +ATOM 3850 HE2 PHE A 258 15.454 5.768 13.768 1.00 0.00 H +ATOM 3851 HZ PHE A 258 15.326 3.266 14.226 1.00 0.00 H +ATOM 3852 N CYS A 259 14.329 6.954 21.891 1.00 0.00 N +ATOM 3853 CA CYS A 259 14.132 7.753 23.066 1.00 0.00 C +ATOM 3854 C CYS A 259 13.369 6.881 24.098 1.00 0.00 C +ATOM 3855 O CYS A 259 12.256 6.376 23.843 1.00 0.00 O +ATOM 3856 CB CYS A 259 13.318 9.067 22.771 1.00 0.00 C +ATOM 3857 SG CYS A 259 13.232 10.078 24.284 1.00 0.00 S +ATOM 3858 H CYS A 259 13.943 6.022 21.958 1.00 0.00 H +ATOM 3859 HA CYS A 259 15.130 7.971 23.447 1.00 0.00 H +ATOM 3860 HB2 CYS A 259 13.731 9.653 21.950 1.00 0.00 H +ATOM 3861 HB3 CYS A 259 12.392 8.743 22.295 1.00 0.00 H +ATOM 3862 N PRO A 260 13.932 6.787 25.294 1.00 0.00 N +ATOM 3863 CA PRO A 260 13.288 6.011 26.466 1.00 0.00 C +ATOM 3864 C PRO A 260 11.911 6.597 27.074 1.00 0.00 C +ATOM 3865 O PRO A 260 10.831 6.020 26.971 1.00 0.00 O +ATOM 3866 CB PRO A 260 14.327 5.999 27.551 1.00 0.00 C +ATOM 3867 CG PRO A 260 15.077 7.317 27.381 1.00 0.00 C +ATOM 3868 CD PRO A 260 15.090 7.501 25.854 1.00 0.00 C +ATOM 3869 HA PRO A 260 13.165 4.988 26.109 1.00 0.00 H +ATOM 3870 HB2 PRO A 260 13.858 5.852 28.524 1.00 0.00 H +ATOM 3871 HB3 PRO A 260 15.041 5.217 27.295 1.00 0.00 H +ATOM 3872 HG2 PRO A 260 14.557 8.078 27.963 1.00 0.00 H +ATOM 3873 HG3 PRO A 260 16.090 7.185 27.760 1.00 0.00 H +ATOM 3874 HD2 PRO A 260 15.198 8.524 25.495 1.00 0.00 H +ATOM 3875 HD3 PRO A 260 15.872 6.932 25.351 1.00 0.00 H +ATOM 3876 N ASP A 261 11.928 7.833 27.670 1.00 0.00 N +ATOM 3877 CA ASP A 261 10.699 8.403 28.321 1.00 0.00 C +ATOM 3878 C ASP A 261 10.091 9.633 27.627 1.00 0.00 C +ATOM 3879 O ASP A 261 9.427 10.491 28.283 1.00 0.00 O +ATOM 3880 CB ASP A 261 10.892 8.674 29.879 1.00 0.00 C +ATOM 3881 CG ASP A 261 11.852 7.712 30.578 1.00 0.00 C +ATOM 3882 OD1 ASP A 261 12.934 8.146 31.072 1.00 0.00 O +ATOM 3883 OD2 ASP A 261 11.366 6.623 30.905 1.00 0.00 O1- +ATOM 3884 H ASP A 261 12.827 8.275 27.792 1.00 0.00 H +ATOM 3885 HA ASP A 261 9.857 7.711 28.339 1.00 0.00 H +ATOM 3886 HB2 ASP A 261 11.353 9.653 30.016 1.00 0.00 H +ATOM 3887 HB3 ASP A 261 9.886 8.734 30.295 1.00 0.00 H +ATOM 3888 N CYS A 262 10.315 9.746 26.295 1.00 0.00 N +ATOM 3889 CA CYS A 262 9.719 10.808 25.449 1.00 0.00 C +ATOM 3890 C CYS A 262 8.190 10.705 25.406 1.00 0.00 C +ATOM 3891 O CYS A 262 7.711 9.594 25.513 1.00 0.00 O +ATOM 3892 CB CYS A 262 10.282 10.670 24.014 1.00 0.00 C +ATOM 3893 SG CYS A 262 11.889 11.515 23.817 1.00 0.00 S +ATOM 3894 H CYS A 262 11.109 9.264 25.898 1.00 0.00 H +ATOM 3895 HA CYS A 262 9.885 11.792 25.888 1.00 0.00 H +ATOM 3896 HB2 CYS A 262 10.255 9.627 23.700 1.00 0.00 H +ATOM 3897 HB3 CYS A 262 9.590 11.125 23.305 1.00 0.00 H +ATOM 3898 N SER A 263 7.521 11.843 25.203 1.00 0.00 N +ATOM 3899 CA SER A 263 6.050 11.886 25.241 1.00 0.00 C +ATOM 3900 C SER A 263 5.537 11.666 23.841 1.00 0.00 C +ATOM 3901 O SER A 263 6.053 12.148 22.880 1.00 0.00 O +ATOM 3902 CB SER A 263 5.728 13.328 25.792 1.00 0.00 C +ATOM 3903 OG SER A 263 6.042 13.431 27.157 1.00 0.00 O +ATOM 3904 H SER A 263 8.093 12.665 25.067 1.00 0.00 H +ATOM 3905 HA SER A 263 5.696 11.234 26.039 1.00 0.00 H +ATOM 3906 HB2 SER A 263 6.214 14.121 25.223 1.00 0.00 H +ATOM 3907 HB3 SER A 263 4.646 13.455 25.753 1.00 0.00 H +ATOM 3908 HG SER A 263 5.534 14.106 27.614 1.00 0.00 H +ATOM 3909 N HIS A 264 4.545 10.780 23.760 1.00 0.00 N +ATOM 3910 CA HIS A 264 3.876 10.315 22.519 1.00 0.00 C +ATOM 3911 C HIS A 264 3.305 11.428 21.606 1.00 0.00 C +ATOM 3912 O HIS A 264 2.927 12.416 22.224 1.00 0.00 O +ATOM 3913 CB HIS A 264 2.825 9.288 22.975 1.00 0.00 C +ATOM 3914 CG HIS A 264 2.151 8.396 21.931 1.00 0.00 C +ATOM 3915 CD2 HIS A 264 2.435 7.058 21.651 1.00 0.00 C +ATOM 3916 ND1 HIS A 264 1.200 8.785 20.954 1.00 0.00 N1+ +ATOM 3917 CE1 HIS A 264 0.973 7.734 20.155 1.00 0.00 C +ATOM 3918 NE2 HIS A 264 1.720 6.699 20.510 1.00 0.00 N +ATOM 3919 H HIS A 264 4.026 10.540 24.593 1.00 0.00 H +ATOM 3920 HA HIS A 264 4.645 9.771 21.972 1.00 0.00 H +ATOM 3921 HB2 HIS A 264 3.248 8.671 23.768 1.00 0.00 H +ATOM 3922 HB3 HIS A 264 2.038 9.895 23.423 1.00 0.00 H +ATOM 3923 HD1 HIS A 264 0.803 9.714 20.957 1.00 0.00 H +ATOM 3924 HD2 HIS A 264 3.128 6.358 22.094 1.00 0.00 H +ATOM 3925 HE1 HIS A 264 0.228 7.739 19.374 1.00 0.00 H +ATOM 3926 HE2 HIS A 264 1.820 5.782 20.099 1.00 0.00 H +ATOM 3927 N ALA A 265 3.206 11.208 20.312 1.00 0.00 N +ATOM 3928 CA ALA A 265 2.753 12.252 19.400 1.00 0.00 C +ATOM 3929 C ALA A 265 1.202 12.326 19.375 1.00 0.00 C +ATOM 3930 O ALA A 265 0.538 11.233 19.449 1.00 0.00 O +ATOM 3931 CB ALA A 265 3.299 11.828 18.023 1.00 0.00 C +ATOM 3932 H ALA A 265 3.456 10.360 19.822 1.00 0.00 H +ATOM 3933 HA ALA A 265 3.071 13.256 19.680 1.00 0.00 H +ATOM 3934 HB1 ALA A 265 3.147 12.528 17.202 1.00 0.00 H +ATOM 3935 HB2 ALA A 265 4.349 11.545 18.108 1.00 0.00 H +ATOM 3936 HB3 ALA A 265 2.787 10.895 17.788 1.00 0.00 H +ATOM 3937 N PRO A 266 0.653 13.559 19.486 1.00 0.00 N +ATOM 3938 CA PRO A 266 -0.796 13.693 19.875 1.00 0.00 C +ATOM 3939 C PRO A 266 -1.809 13.086 18.866 1.00 0.00 C +ATOM 3940 O PRO A 266 -1.570 12.904 17.692 1.00 0.00 O +ATOM 3941 CB PRO A 266 -0.955 15.224 19.996 1.00 0.00 C +ATOM 3942 CG PRO A 266 0.225 15.830 19.139 1.00 0.00 C +ATOM 3943 CD PRO A 266 1.351 14.831 19.405 1.00 0.00 C +ATOM 3944 HA PRO A 266 -0.940 13.150 20.809 1.00 0.00 H +ATOM 3945 HB2 PRO A 266 -1.934 15.632 19.746 1.00 0.00 H +ATOM 3946 HB3 PRO A 266 -0.711 15.507 21.020 1.00 0.00 H +ATOM 3947 HG2 PRO A 266 0.065 15.799 18.062 1.00 0.00 H +ATOM 3948 HG3 PRO A 266 0.364 16.872 19.425 1.00 0.00 H +ATOM 3949 HD2 PRO A 266 2.032 14.893 18.557 1.00 0.00 H +ATOM 3950 HD3 PRO A 266 1.947 15.114 20.272 1.00 0.00 H +ATOM 3951 N LEU A 267 -3.040 12.842 19.321 1.00 0.00 N +ATOM 3952 CA LEU A 267 -4.194 12.213 18.703 1.00 0.00 C +ATOM 3953 C LEU A 267 -4.498 12.864 17.324 1.00 0.00 C +ATOM 3954 O LEU A 267 -4.567 12.177 16.320 1.00 0.00 O +ATOM 3955 CB LEU A 267 -5.446 12.227 19.649 1.00 0.00 C +ATOM 3956 CG LEU A 267 -6.609 11.341 19.184 1.00 0.00 C +ATOM 3957 CD1 LEU A 267 -6.377 9.849 19.704 1.00 0.00 C +ATOM 3958 CD2 LEU A 267 -8.006 11.862 19.549 1.00 0.00 C +ATOM 3959 H LEU A 267 -3.254 12.972 20.300 1.00 0.00 H +ATOM 3960 HA LEU A 267 -3.909 11.177 18.522 1.00 0.00 H +ATOM 3961 HB2 LEU A 267 -5.088 11.986 20.650 1.00 0.00 H +ATOM 3962 HB3 LEU A 267 -5.765 13.269 19.691 1.00 0.00 H +ATOM 3963 HG LEU A 267 -6.557 11.243 18.100 1.00 0.00 H +ATOM 3964 HD11 LEU A 267 -6.717 9.096 18.992 1.00 0.00 H +ATOM 3965 HD12 LEU A 267 -5.333 9.752 20.002 1.00 0.00 H +ATOM 3966 HD13 LEU A 267 -6.972 9.786 20.615 1.00 0.00 H +ATOM 3967 HD21 LEU A 267 -7.887 12.483 20.437 1.00 0.00 H +ATOM 3968 HD22 LEU A 267 -8.507 12.478 18.802 1.00 0.00 H +ATOM 3969 HD23 LEU A 267 -8.770 11.176 19.913 1.00 0.00 H +ATOM 3970 N TRP A 268 -4.655 14.224 17.303 1.00 0.00 N +ATOM 3971 CA TRP A 268 -4.827 14.940 16.056 1.00 0.00 C +ATOM 3972 C TRP A 268 -3.839 14.616 14.919 1.00 0.00 C +ATOM 3973 O TRP A 268 -4.365 14.307 13.859 1.00 0.00 O +ATOM 3974 CB TRP A 268 -4.997 16.439 16.216 1.00 0.00 C +ATOM 3975 CG TRP A 268 -3.747 17.259 16.678 1.00 0.00 C +ATOM 3976 CD1 TRP A 268 -3.450 17.624 17.969 1.00 0.00 C +ATOM 3977 CD2 TRP A 268 -2.675 17.765 15.836 1.00 0.00 C +ATOM 3978 CE2 TRP A 268 -1.616 18.143 16.742 1.00 0.00 C +ATOM 3979 CE3 TRP A 268 -2.369 17.774 14.452 1.00 0.00 C +ATOM 3980 NE1 TRP A 268 -2.178 18.202 18.003 1.00 0.00 N +ATOM 3981 CZ2 TRP A 268 -0.423 18.703 16.283 1.00 0.00 C +ATOM 3982 CZ3 TRP A 268 -1.175 18.383 13.989 1.00 0.00 C +ATOM 3983 CH2 TRP A 268 -0.194 18.902 14.869 1.00 0.00 C +ATOM 3984 H TRP A 268 -4.411 14.697 18.161 1.00 0.00 H +ATOM 3985 HA TRP A 268 -5.770 14.513 15.712 1.00 0.00 H +ATOM 3986 HB2 TRP A 268 -5.367 16.961 15.333 1.00 0.00 H +ATOM 3987 HB3 TRP A 268 -5.723 16.706 16.983 1.00 0.00 H +ATOM 3988 HD1 TRP A 268 -4.218 17.504 18.719 1.00 0.00 H +ATOM 3989 HE1 TRP A 268 -1.842 18.622 18.857 1.00 0.00 H +ATOM 3990 HE3 TRP A 268 -3.054 17.310 13.759 1.00 0.00 H +ATOM 3991 HZ2 TRP A 268 0.212 19.210 16.994 1.00 0.00 H +ATOM 3992 HZ3 TRP A 268 -1.011 18.542 12.934 1.00 0.00 H +ATOM 3993 HH2 TRP A 268 0.657 19.483 14.547 1.00 0.00 H +ATOM 3994 N LEU A 269 -2.524 14.545 15.273 1.00 0.00 N +ATOM 3995 CA LEU A 269 -1.439 14.156 14.341 1.00 0.00 C +ATOM 3996 C LEU A 269 -1.505 12.576 14.003 1.00 0.00 C +ATOM 3997 O LEU A 269 -1.207 12.228 12.837 1.00 0.00 O +ATOM 3998 CB LEU A 269 -0.101 14.646 14.945 1.00 0.00 C +ATOM 3999 CG LEU A 269 1.135 14.402 14.084 1.00 0.00 C +ATOM 4000 CD1 LEU A 269 1.212 15.351 12.882 1.00 0.00 C +ATOM 4001 CD2 LEU A 269 2.396 14.551 14.994 1.00 0.00 C +ATOM 4002 H LEU A 269 -2.302 14.719 16.243 1.00 0.00 H +ATOM 4003 HA LEU A 269 -1.609 14.554 13.341 1.00 0.00 H +ATOM 4004 HB2 LEU A 269 -0.181 15.708 15.177 1.00 0.00 H +ATOM 4005 HB3 LEU A 269 0.100 14.100 15.866 1.00 0.00 H +ATOM 4006 HG LEU A 269 1.090 13.409 13.637 1.00 0.00 H +ATOM 4007 HD11 LEU A 269 0.477 16.153 12.956 1.00 0.00 H +ATOM 4008 HD12 LEU A 269 2.208 15.782 12.789 1.00 0.00 H +ATOM 4009 HD13 LEU A 269 0.998 14.802 11.965 1.00 0.00 H +ATOM 4010 HD21 LEU A 269 2.454 13.534 15.381 1.00 0.00 H +ATOM 4011 HD22 LEU A 269 3.207 14.793 14.307 1.00 0.00 H +ATOM 4012 HD23 LEU A 269 2.203 15.409 15.638 1.00 0.00 H +ATOM 4013 N MET A 270 -1.818 11.768 14.980 1.00 0.00 N +ATOM 4014 CA MET A 270 -2.078 10.302 14.750 1.00 0.00 C +ATOM 4015 C MET A 270 -3.156 10.106 13.735 1.00 0.00 C +ATOM 4016 O MET A 270 -3.016 9.272 12.810 1.00 0.00 O +ATOM 4017 CB MET A 270 -2.340 9.500 16.057 1.00 0.00 C +ATOM 4018 CG MET A 270 -1.121 9.454 16.984 1.00 0.00 C +ATOM 4019 SD MET A 270 0.253 8.543 16.292 1.00 0.00 S +ATOM 4020 CE MET A 270 -0.251 6.852 16.423 1.00 0.00 C +ATOM 4021 H MET A 270 -2.114 12.154 15.865 1.00 0.00 H +ATOM 4022 HA MET A 270 -1.146 9.925 14.327 1.00 0.00 H +ATOM 4023 HB2 MET A 270 -3.156 9.862 16.683 1.00 0.00 H +ATOM 4024 HB3 MET A 270 -2.681 8.491 15.821 1.00 0.00 H +ATOM 4025 HG2 MET A 270 -0.706 10.442 17.186 1.00 0.00 H +ATOM 4026 HG3 MET A 270 -1.344 8.984 17.942 1.00 0.00 H +ATOM 4027 HE1 MET A 270 -0.257 6.479 17.447 1.00 0.00 H +ATOM 4028 HE2 MET A 270 -1.203 6.601 15.955 1.00 0.00 H +ATOM 4029 HE3 MET A 270 0.545 6.317 15.905 1.00 0.00 H +ATOM 4030 N TYR A 271 -4.234 10.886 13.878 1.00 0.00 N +ATOM 4031 CA TYR A 271 -5.446 10.772 13.044 1.00 0.00 C +ATOM 4032 C TYR A 271 -5.226 11.273 11.612 1.00 0.00 C +ATOM 4033 O TYR A 271 -5.552 10.528 10.696 1.00 0.00 O +ATOM 4034 CB TYR A 271 -6.593 11.526 13.687 1.00 0.00 C +ATOM 4035 CG TYR A 271 -7.362 10.884 14.828 1.00 0.00 C +ATOM 4036 CD1 TYR A 271 -6.996 9.602 15.294 1.00 0.00 C +ATOM 4037 CD2 TYR A 271 -8.323 11.614 15.447 1.00 0.00 C +ATOM 4038 CE1 TYR A 271 -7.748 9.059 16.310 1.00 0.00 C +ATOM 4039 CE2 TYR A 271 -9.182 10.999 16.383 1.00 0.00 C +ATOM 4040 CZ TYR A 271 -8.889 9.724 16.788 1.00 0.00 C +ATOM 4041 OH TYR A 271 -9.558 9.095 17.770 1.00 0.00 O +ATOM 4042 H TYR A 271 -4.266 11.506 14.676 1.00 0.00 H +ATOM 4043 HA TYR A 271 -5.753 9.731 12.947 1.00 0.00 H +ATOM 4044 HB2 TYR A 271 -6.218 12.482 14.053 1.00 0.00 H +ATOM 4045 HB3 TYR A 271 -7.352 11.717 12.928 1.00 0.00 H +ATOM 4046 HD1 TYR A 271 -6.112 9.070 14.973 1.00 0.00 H +ATOM 4047 HD2 TYR A 271 -8.416 12.681 15.304 1.00 0.00 H +ATOM 4048 HE1 TYR A 271 -7.396 8.118 16.707 1.00 0.00 H +ATOM 4049 HE2 TYR A 271 -9.769 11.578 17.081 1.00 0.00 H +ATOM 4050 HH TYR A 271 -8.930 8.559 18.260 1.00 0.00 H +ATOM 4051 N LEU A 272 -4.466 12.376 11.462 1.00 0.00 N +ATOM 4052 CA LEU A 272 -3.876 12.879 10.218 1.00 0.00 C +ATOM 4053 C LEU A 272 -3.109 11.837 9.467 1.00 0.00 C +ATOM 4054 O LEU A 272 -3.370 11.558 8.318 1.00 0.00 O +ATOM 4055 CB LEU A 272 -3.201 14.258 10.463 1.00 0.00 C +ATOM 4056 CG LEU A 272 -2.306 14.827 9.347 1.00 0.00 C +ATOM 4057 CD1 LEU A 272 -3.019 15.025 7.954 1.00 0.00 C +ATOM 4058 CD2 LEU A 272 -1.607 16.075 9.847 1.00 0.00 C +ATOM 4059 H LEU A 272 -4.321 12.979 12.259 1.00 0.00 H +ATOM 4060 HA LEU A 272 -4.705 13.100 9.546 1.00 0.00 H +ATOM 4061 HB2 LEU A 272 -4.005 14.938 10.743 1.00 0.00 H +ATOM 4062 HB3 LEU A 272 -2.646 14.134 11.393 1.00 0.00 H +ATOM 4063 HG LEU A 272 -1.482 14.117 9.270 1.00 0.00 H +ATOM 4064 HD11 LEU A 272 -2.489 14.420 7.218 1.00 0.00 H +ATOM 4065 HD12 LEU A 272 -4.070 14.747 7.871 1.00 0.00 H +ATOM 4066 HD13 LEU A 272 -2.933 16.057 7.616 1.00 0.00 H +ATOM 4067 HD21 LEU A 272 -1.085 16.013 10.802 1.00 0.00 H +ATOM 4068 HD22 LEU A 272 -0.968 16.534 9.093 1.00 0.00 H +ATOM 4069 HD23 LEU A 272 -2.200 16.967 10.050 1.00 0.00 H +ATOM 4070 N ALA A 273 -2.211 11.157 10.174 1.00 0.00 N +ATOM 4071 CA ALA A 273 -1.269 10.219 9.620 1.00 0.00 C +ATOM 4072 C ALA A 273 -1.926 8.833 9.266 1.00 0.00 C +ATOM 4073 O ALA A 273 -1.665 8.320 8.209 1.00 0.00 O +ATOM 4074 CB ALA A 273 -0.106 10.104 10.511 1.00 0.00 C +ATOM 4075 H ALA A 273 -1.912 11.310 11.127 1.00 0.00 H +ATOM 4076 HA ALA A 273 -1.072 10.730 8.678 1.00 0.00 H +ATOM 4077 HB1 ALA A 273 -0.253 9.513 11.415 1.00 0.00 H +ATOM 4078 HB2 ALA A 273 0.756 9.671 10.003 1.00 0.00 H +ATOM 4079 HB3 ALA A 273 0.256 11.055 10.903 1.00 0.00 H +ATOM 4080 N ILE A 274 -2.878 8.321 10.139 1.00 0.00 N +ATOM 4081 CA ILE A 274 -3.819 7.251 9.799 1.00 0.00 C +ATOM 4082 C ILE A 274 -4.640 7.603 8.503 1.00 0.00 C +ATOM 4083 O ILE A 274 -4.697 6.812 7.524 1.00 0.00 O +ATOM 4084 CB ILE A 274 -4.762 6.902 11.015 1.00 0.00 C +ATOM 4085 CG1 ILE A 274 -4.076 6.253 12.177 1.00 0.00 C +ATOM 4086 CG2 ILE A 274 -5.957 5.980 10.596 1.00 0.00 C +ATOM 4087 CD1 ILE A 274 -4.765 6.221 13.506 1.00 0.00 C +ATOM 4088 H ILE A 274 -2.937 8.709 11.070 1.00 0.00 H +ATOM 4089 HA ILE A 274 -3.325 6.312 9.549 1.00 0.00 H +ATOM 4090 HB ILE A 274 -5.175 7.875 11.282 1.00 0.00 H +ATOM 4091 HG12 ILE A 274 -3.718 5.337 11.707 1.00 0.00 H +ATOM 4092 HG13 ILE A 274 -3.152 6.820 12.291 1.00 0.00 H +ATOM 4093 HG21 ILE A 274 -6.574 5.647 11.430 1.00 0.00 H +ATOM 4094 HG22 ILE A 274 -6.544 6.527 9.857 1.00 0.00 H +ATOM 4095 HG23 ILE A 274 -5.611 5.035 10.179 1.00 0.00 H +ATOM 4096 HD11 ILE A 274 -5.310 5.280 13.569 1.00 0.00 H +ATOM 4097 HD12 ILE A 274 -4.070 6.233 14.345 1.00 0.00 H +ATOM 4098 HD13 ILE A 274 -5.470 7.040 13.646 1.00 0.00 H +ATOM 4099 N VAL A 275 -5.354 8.753 8.543 1.00 0.00 N +ATOM 4100 CA VAL A 275 -6.102 9.302 7.388 1.00 0.00 C +ATOM 4101 C VAL A 275 -5.383 9.418 6.078 1.00 0.00 C +ATOM 4102 O VAL A 275 -5.833 8.753 5.147 1.00 0.00 O +ATOM 4103 CB VAL A 275 -6.946 10.555 7.808 1.00 0.00 C +ATOM 4104 CG1 VAL A 275 -7.427 11.549 6.683 1.00 0.00 C +ATOM 4105 CG2 VAL A 275 -8.186 10.147 8.539 1.00 0.00 C +ATOM 4106 H VAL A 275 -5.310 9.301 9.390 1.00 0.00 H +ATOM 4107 HA VAL A 275 -6.770 8.454 7.242 1.00 0.00 H +ATOM 4108 HB VAL A 275 -6.351 11.215 8.439 1.00 0.00 H +ATOM 4109 HG11 VAL A 275 -8.052 12.388 6.987 1.00 0.00 H +ATOM 4110 HG12 VAL A 275 -6.715 12.016 6.002 1.00 0.00 H +ATOM 4111 HG13 VAL A 275 -8.104 10.898 6.130 1.00 0.00 H +ATOM 4112 HG21 VAL A 275 -7.739 9.492 9.287 1.00 0.00 H +ATOM 4113 HG22 VAL A 275 -8.797 10.978 8.890 1.00 0.00 H +ATOM 4114 HG23 VAL A 275 -8.809 9.483 7.939 1.00 0.00 H +ATOM 4115 N LEU A 276 -4.272 10.137 6.038 1.00 0.00 N +ATOM 4116 CA LEU A 276 -3.195 10.244 5.017 1.00 0.00 C +ATOM 4117 C LEU A 276 -2.846 8.848 4.432 1.00 0.00 C +ATOM 4118 O LEU A 276 -3.191 8.625 3.229 1.00 0.00 O +ATOM 4119 CB LEU A 276 -1.983 11.051 5.448 1.00 0.00 C +ATOM 4120 CG LEU A 276 -0.847 11.377 4.457 1.00 0.00 C +ATOM 4121 CD1 LEU A 276 -1.313 12.206 3.163 1.00 0.00 C +ATOM 4122 CD2 LEU A 276 0.294 12.104 5.167 1.00 0.00 C +ATOM 4123 H LEU A 276 -4.088 10.616 6.908 1.00 0.00 H +ATOM 4124 HA LEU A 276 -3.738 10.851 4.294 1.00 0.00 H +ATOM 4125 HB2 LEU A 276 -2.269 12.046 5.788 1.00 0.00 H +ATOM 4126 HB3 LEU A 276 -1.528 10.463 6.245 1.00 0.00 H +ATOM 4127 HG LEU A 276 -0.499 10.433 4.036 1.00 0.00 H +ATOM 4128 HD11 LEU A 276 -1.215 13.282 3.305 1.00 0.00 H +ATOM 4129 HD12 LEU A 276 -0.726 11.985 2.271 1.00 0.00 H +ATOM 4130 HD13 LEU A 276 -2.339 11.936 2.911 1.00 0.00 H +ATOM 4131 HD21 LEU A 276 1.274 11.761 4.836 1.00 0.00 H +ATOM 4132 HD22 LEU A 276 0.293 13.160 4.898 1.00 0.00 H +ATOM 4133 HD23 LEU A 276 0.280 12.138 6.257 1.00 0.00 H +ATOM 4134 N ALA A 277 -2.314 7.960 5.263 1.00 0.00 N +ATOM 4135 CA ALA A 277 -2.020 6.554 4.948 1.00 0.00 C +ATOM 4136 C ALA A 277 -3.236 5.750 4.410 1.00 0.00 C +ATOM 4137 O ALA A 277 -3.038 4.856 3.623 1.00 0.00 O +ATOM 4138 CB ALA A 277 -1.381 5.894 6.159 1.00 0.00 C +ATOM 4139 H ALA A 277 -2.310 8.325 6.205 1.00 0.00 H +ATOM 4140 HA ALA A 277 -1.263 6.579 4.164 1.00 0.00 H +ATOM 4141 HB1 ALA A 277 -1.332 4.822 5.967 1.00 0.00 H +ATOM 4142 HB2 ALA A 277 -0.416 6.361 6.357 1.00 0.00 H +ATOM 4143 HB3 ALA A 277 -2.077 6.045 6.983 1.00 0.00 H +ATOM 4144 N HIS A 278 -4.510 5.984 4.882 1.00 0.00 N +ATOM 4145 CA HIS A 278 -5.725 5.510 4.260 1.00 0.00 C +ATOM 4146 C HIS A 278 -6.142 6.141 2.921 1.00 0.00 C +ATOM 4147 O HIS A 278 -6.466 5.475 1.965 1.00 0.00 O +ATOM 4148 CB HIS A 278 -6.887 5.453 5.247 1.00 0.00 C +ATOM 4149 CG HIS A 278 -6.651 4.676 6.522 1.00 0.00 C +ATOM 4150 CD2 HIS A 278 -5.698 3.742 6.850 1.00 0.00 C +ATOM 4151 ND1 HIS A 278 -7.423 4.816 7.603 1.00 0.00 N1+ +ATOM 4152 CE1 HIS A 278 -6.968 4.002 8.569 1.00 0.00 C +ATOM 4153 NE2 HIS A 278 -5.902 3.318 8.158 1.00 0.00 N +ATOM 4154 H HIS A 278 -4.761 6.473 5.730 1.00 0.00 H +ATOM 4155 HA HIS A 278 -5.542 4.460 4.035 1.00 0.00 H +ATOM 4156 HB2 HIS A 278 -7.150 6.463 5.559 1.00 0.00 H +ATOM 4157 HB3 HIS A 278 -7.748 4.985 4.769 1.00 0.00 H +ATOM 4158 HD1 HIS A 278 -8.201 5.460 7.588 1.00 0.00 H +ATOM 4159 HD2 HIS A 278 -4.950 3.456 6.125 1.00 0.00 H +ATOM 4160 HE1 HIS A 278 -7.465 3.971 9.528 1.00 0.00 H +ATOM 4161 HE2 HIS A 278 -5.286 2.630 8.567 1.00 0.00 H +ATOM 4162 N THR A 279 -5.924 7.411 2.755 1.00 0.00 N +ATOM 4163 CA THR A 279 -6.203 8.172 1.508 1.00 0.00 C +ATOM 4164 C THR A 279 -5.286 7.824 0.335 1.00 0.00 C +ATOM 4165 O THR A 279 -5.690 7.957 -0.806 1.00 0.00 O +ATOM 4166 CB THR A 279 -6.177 9.707 1.686 1.00 0.00 C +ATOM 4167 CG2 THR A 279 -6.740 10.509 0.527 1.00 0.00 C +ATOM 4168 OG1 THR A 279 -6.954 10.092 2.810 1.00 0.00 O +ATOM 4169 H THR A 279 -5.663 7.962 3.560 1.00 0.00 H +ATOM 4170 HA THR A 279 -7.228 8.037 1.161 1.00 0.00 H +ATOM 4171 HB THR A 279 -5.161 10.047 1.889 1.00 0.00 H +ATOM 4172 HG1 THR A 279 -6.434 9.748 3.540 1.00 0.00 H +ATOM 4173 HG21 THR A 279 -7.640 10.067 0.099 1.00 0.00 H +ATOM 4174 HG22 THR A 279 -6.989 11.567 0.608 1.00 0.00 H +ATOM 4175 HG23 THR A 279 -6.104 10.387 -0.350 1.00 0.00 H +ATOM 4176 N ASN A 280 -4.123 7.186 0.575 1.00 0.00 N +ATOM 4177 CA ASN A 280 -3.226 6.504 -0.319 1.00 0.00 C +ATOM 4178 C ASN A 280 -4.030 5.466 -1.220 1.00 0.00 C +ATOM 4179 O ASN A 280 -3.723 5.298 -2.406 1.00 0.00 O +ATOM 4180 CB ASN A 280 -2.239 5.757 0.573 1.00 0.00 C +ATOM 4181 CG ASN A 280 -1.105 5.011 -0.135 1.00 0.00 C +ATOM 4182 ND2 ASN A 280 -0.155 4.455 0.608 1.00 0.00 N +ATOM 4183 OD1 ASN A 280 -1.094 5.006 -1.335 1.00 0.00 O +ATOM 4184 H ASN A 280 -3.973 7.063 1.567 1.00 0.00 H +ATOM 4185 HA ASN A 280 -2.718 7.256 -0.923 1.00 0.00 H +ATOM 4186 HB2 ASN A 280 -1.748 6.477 1.227 1.00 0.00 H +ATOM 4187 HB3 ASN A 280 -2.889 5.047 1.085 1.00 0.00 H +ATOM 4188 HD21 ASN A 280 -0.071 4.378 1.612 1.00 0.00 H +ATOM 4189 HD22 ASN A 280 0.615 4.057 0.089 1.00 0.00 H +ATOM 4190 N SER A 281 -4.957 4.710 -0.633 1.00 0.00 N +ATOM 4191 CA SER A 281 -5.837 3.749 -1.310 1.00 0.00 C +ATOM 4192 C SER A 281 -6.841 4.313 -2.253 1.00 0.00 C +ATOM 4193 O SER A 281 -7.599 3.559 -2.939 1.00 0.00 O +ATOM 4194 CB SER A 281 -6.505 2.979 -0.188 1.00 0.00 C +ATOM 4195 OG SER A 281 -5.457 2.251 0.434 1.00 0.00 O +ATOM 4196 H SER A 281 -5.084 4.571 0.359 1.00 0.00 H +ATOM 4197 HA SER A 281 -5.300 3.042 -1.942 1.00 0.00 H +ATOM 4198 HB2 SER A 281 -6.842 3.660 0.593 1.00 0.00 H +ATOM 4199 HB3 SER A 281 -7.299 2.328 -0.556 1.00 0.00 H +ATOM 4200 HG SER A 281 -5.297 1.507 -0.151 1.00 0.00 H +ATOM 4201 N VAL A 282 -6.974 5.659 -2.277 1.00 0.00 N +ATOM 4202 CA VAL A 282 -7.984 6.298 -3.119 1.00 0.00 C +ATOM 4203 C VAL A 282 -7.353 6.893 -4.398 1.00 0.00 C +ATOM 4204 O VAL A 282 -8.100 7.106 -5.309 1.00 0.00 O +ATOM 4205 CB VAL A 282 -8.697 7.459 -2.453 1.00 0.00 C +ATOM 4206 CG1 VAL A 282 -9.841 8.048 -3.337 1.00 0.00 C +ATOM 4207 CG2 VAL A 282 -9.258 7.151 -1.099 1.00 0.00 C +ATOM 4208 H VAL A 282 -6.349 6.185 -1.683 1.00 0.00 H +ATOM 4209 HA VAL A 282 -8.806 5.664 -3.450 1.00 0.00 H +ATOM 4210 HB VAL A 282 -7.910 8.206 -2.346 1.00 0.00 H +ATOM 4211 HG11 VAL A 282 -10.352 8.819 -2.760 1.00 0.00 H +ATOM 4212 HG12 VAL A 282 -9.422 8.641 -4.150 1.00 0.00 H +ATOM 4213 HG13 VAL A 282 -10.572 7.389 -3.806 1.00 0.00 H +ATOM 4214 HG21 VAL A 282 -8.422 6.929 -0.436 1.00 0.00 H +ATOM 4215 HG22 VAL A 282 -9.793 7.985 -0.644 1.00 0.00 H +ATOM 4216 HG23 VAL A 282 -9.949 6.308 -1.067 1.00 0.00 H +ATOM 4217 N VAL A 283 -6.060 7.274 -4.462 1.00 0.00 N +ATOM 4218 CA VAL A 283 -5.518 8.208 -5.412 1.00 0.00 C +ATOM 4219 C VAL A 283 -5.378 7.665 -6.878 1.00 0.00 C +ATOM 4220 O VAL A 283 -5.490 8.510 -7.772 1.00 0.00 O +ATOM 4221 CB VAL A 283 -4.287 8.932 -4.971 1.00 0.00 C +ATOM 4222 CG1 VAL A 283 -4.608 9.961 -3.860 1.00 0.00 C +ATOM 4223 CG2 VAL A 283 -3.115 8.119 -4.491 1.00 0.00 C +ATOM 4224 H VAL A 283 -5.485 7.186 -3.636 1.00 0.00 H +ATOM 4225 HA VAL A 283 -6.285 8.959 -5.607 1.00 0.00 H +ATOM 4226 HB VAL A 283 -3.952 9.525 -5.822 1.00 0.00 H +ATOM 4227 HG11 VAL A 283 -5.300 10.698 -4.266 1.00 0.00 H +ATOM 4228 HG12 VAL A 283 -5.071 9.459 -3.010 1.00 0.00 H +ATOM 4229 HG13 VAL A 283 -3.683 10.476 -3.599 1.00 0.00 H +ATOM 4230 HG21 VAL A 283 -2.835 7.383 -5.244 1.00 0.00 H +ATOM 4231 HG22 VAL A 283 -2.258 8.775 -4.336 1.00 0.00 H +ATOM 4232 HG23 VAL A 283 -3.364 7.577 -3.578 1.00 0.00 H +ATOM 4233 N ASN A 284 -5.208 6.344 -6.974 1.00 0.00 N +ATOM 4234 CA ASN A 284 -4.619 5.757 -8.211 1.00 0.00 C +ATOM 4235 C ASN A 284 -5.626 5.755 -9.425 1.00 0.00 C +ATOM 4236 O ASN A 284 -5.083 6.051 -10.500 1.00 0.00 O +ATOM 4237 CB ASN A 284 -4.108 4.376 -7.950 1.00 0.00 C +ATOM 4238 CG ASN A 284 -2.834 4.368 -7.155 1.00 0.00 C +ATOM 4239 ND2 ASN A 284 -2.455 3.199 -6.681 1.00 0.00 N +ATOM 4240 OD1 ASN A 284 -2.217 5.384 -6.907 1.00 0.00 O +ATOM 4241 H ASN A 284 -5.039 5.802 -6.138 1.00 0.00 H +ATOM 4242 HA ASN A 284 -3.833 6.475 -8.446 1.00 0.00 H +ATOM 4243 HB2 ASN A 284 -4.869 3.745 -7.492 1.00 0.00 H +ATOM 4244 HB3 ASN A 284 -3.867 3.931 -8.916 1.00 0.00 H +ATOM 4245 HD21 ASN A 284 -2.969 2.345 -6.845 1.00 0.00 H +ATOM 4246 HD22 ASN A 284 -1.612 3.260 -6.128 1.00 0.00 H +ATOM 4247 N PRO A 285 -6.978 5.735 -9.264 1.00 0.00 N +ATOM 4248 CA PRO A 285 -7.795 5.855 -10.456 1.00 0.00 C +ATOM 4249 C PRO A 285 -7.559 7.181 -11.174 1.00 0.00 C +ATOM 4250 O PRO A 285 -7.628 7.260 -12.387 1.00 0.00 O +ATOM 4251 CB PRO A 285 -9.133 5.563 -9.870 1.00 0.00 C +ATOM 4252 CG PRO A 285 -8.928 4.588 -8.720 1.00 0.00 C +ATOM 4253 CD PRO A 285 -7.607 5.120 -8.162 1.00 0.00 C +ATOM 4254 HA PRO A 285 -7.574 5.082 -11.193 1.00 0.00 H +ATOM 4255 HB2 PRO A 285 -9.529 6.453 -9.382 1.00 0.00 H +ATOM 4256 HB3 PRO A 285 -9.915 5.211 -10.543 1.00 0.00 H +ATOM 4257 HG2 PRO A 285 -9.652 4.672 -7.909 1.00 0.00 H +ATOM 4258 HG3 PRO A 285 -8.937 3.658 -9.288 1.00 0.00 H +ATOM 4259 HD2 PRO A 285 -7.709 5.953 -7.466 1.00 0.00 H +ATOM 4260 HD3 PRO A 285 -6.944 4.387 -7.702 1.00 0.00 H +ATOM 4261 N PHE A 286 -7.358 8.209 -10.412 1.00 0.00 N +ATOM 4262 CA PHE A 286 -7.445 9.631 -10.937 1.00 0.00 C +ATOM 4263 C PHE A 286 -6.053 9.918 -11.657 1.00 0.00 C +ATOM 4264 O PHE A 286 -6.061 10.501 -12.737 1.00 0.00 O +ATOM 4265 CB PHE A 286 -7.875 10.694 -9.854 1.00 0.00 C +ATOM 4266 CG PHE A 286 -9.173 10.204 -9.286 1.00 0.00 C +ATOM 4267 CD1 PHE A 286 -10.368 10.369 -9.954 1.00 0.00 C +ATOM 4268 CD2 PHE A 286 -9.063 9.355 -8.211 1.00 0.00 C +ATOM 4269 CE1 PHE A 286 -11.464 9.547 -9.581 1.00 0.00 C +ATOM 4270 CE2 PHE A 286 -10.179 8.571 -7.775 1.00 0.00 C +ATOM 4271 CZ PHE A 286 -11.440 8.775 -8.423 1.00 0.00 C +ATOM 4272 H PHE A 286 -7.100 8.182 -9.435 1.00 0.00 H +ATOM 4273 HA PHE A 286 -8.179 9.580 -11.741 1.00 0.00 H +ATOM 4274 HB2 PHE A 286 -7.007 10.805 -9.205 1.00 0.00 H +ATOM 4275 HB3 PHE A 286 -7.906 11.622 -10.426 1.00 0.00 H +ATOM 4276 HD1 PHE A 286 -10.199 10.963 -10.840 1.00 0.00 H +ATOM 4277 HD2 PHE A 286 -8.192 9.139 -7.609 1.00 0.00 H +ATOM 4278 HE1 PHE A 286 -12.393 9.501 -10.129 1.00 0.00 H +ATOM 4279 HE2 PHE A 286 -10.116 7.833 -6.989 1.00 0.00 H +ATOM 4280 HZ PHE A 286 -12.354 8.227 -8.247 1.00 0.00 H +ATOM 4281 N ILE A 287 -4.957 9.322 -11.171 1.00 0.00 N +ATOM 4282 CA ILE A 287 -3.665 9.294 -11.781 1.00 0.00 C +ATOM 4283 C ILE A 287 -3.713 8.579 -13.180 1.00 0.00 C +ATOM 4284 O ILE A 287 -3.237 9.214 -14.144 1.00 0.00 O +ATOM 4285 CB ILE A 287 -2.653 8.631 -10.788 1.00 0.00 C +ATOM 4286 CG1 ILE A 287 -2.456 9.507 -9.487 1.00 0.00 C +ATOM 4287 CG2 ILE A 287 -1.354 8.141 -11.404 1.00 0.00 C +ATOM 4288 CD1 ILE A 287 -1.592 8.816 -8.469 1.00 0.00 C +ATOM 4289 H ILE A 287 -5.133 8.640 -10.446 1.00 0.00 H +ATOM 4290 HA ILE A 287 -3.365 10.312 -12.030 1.00 0.00 H +ATOM 4291 HB ILE A 287 -3.103 7.688 -10.477 1.00 0.00 H +ATOM 4292 HG12 ILE A 287 -2.063 10.510 -9.657 1.00 0.00 H +ATOM 4293 HG13 ILE A 287 -3.377 9.704 -8.938 1.00 0.00 H +ATOM 4294 HG21 ILE A 287 -0.849 8.960 -11.918 1.00 0.00 H +ATOM 4295 HG22 ILE A 287 -0.662 7.596 -10.762 1.00 0.00 H +ATOM 4296 HG23 ILE A 287 -1.674 7.346 -12.077 1.00 0.00 H +ATOM 4297 HD11 ILE A 287 -1.575 9.245 -7.467 1.00 0.00 H +ATOM 4298 HD12 ILE A 287 -1.860 7.761 -8.514 1.00 0.00 H +ATOM 4299 HD13 ILE A 287 -0.578 9.035 -8.803 1.00 0.00 H +ATOM 4300 N TYR A 288 -4.288 7.371 -13.258 1.00 0.00 N +ATOM 4301 CA TYR A 288 -4.506 6.665 -14.597 1.00 0.00 C +ATOM 4302 C TYR A 288 -5.343 7.521 -15.538 1.00 0.00 C +ATOM 4303 O TYR A 288 -5.074 7.651 -16.760 1.00 0.00 O +ATOM 4304 CB TYR A 288 -5.200 5.312 -14.442 1.00 0.00 C +ATOM 4305 CG TYR A 288 -4.610 4.412 -13.377 1.00 0.00 C +ATOM 4306 CD1 TYR A 288 -3.186 4.258 -13.233 1.00 0.00 C +ATOM 4307 CD2 TYR A 288 -5.450 3.713 -12.420 1.00 0.00 C +ATOM 4308 CE1 TYR A 288 -2.673 3.365 -12.310 1.00 0.00 C +ATOM 4309 CE2 TYR A 288 -4.905 2.863 -11.386 1.00 0.00 C +ATOM 4310 CZ TYR A 288 -3.475 2.723 -11.309 1.00 0.00 C +ATOM 4311 OH TYR A 288 -2.840 1.954 -10.447 1.00 0.00 O +ATOM 4312 H TYR A 288 -4.544 6.816 -12.454 1.00 0.00 H +ATOM 4313 HA TYR A 288 -3.628 6.438 -15.201 1.00 0.00 H +ATOM 4314 HB2 TYR A 288 -6.272 5.414 -14.274 1.00 0.00 H +ATOM 4315 HB3 TYR A 288 -5.145 4.813 -15.409 1.00 0.00 H +ATOM 4316 HD1 TYR A 288 -2.485 4.818 -13.834 1.00 0.00 H +ATOM 4317 HD2 TYR A 288 -6.524 3.814 -12.466 1.00 0.00 H +ATOM 4318 HE1 TYR A 288 -1.594 3.383 -12.274 1.00 0.00 H +ATOM 4319 HE2 TYR A 288 -5.526 2.345 -10.670 1.00 0.00 H +ATOM 4320 HH TYR A 288 -3.390 1.357 -9.934 1.00 0.00 H +ATOM 4321 N ALA A 289 -6.452 8.110 -15.027 1.00 0.00 N +ATOM 4322 CA ALA A 289 -7.417 8.779 -15.908 1.00 0.00 C +ATOM 4323 C ALA A 289 -6.898 10.060 -16.496 1.00 0.00 C +ATOM 4324 O ALA A 289 -7.594 10.502 -17.450 1.00 0.00 O +ATOM 4325 CB ALA A 289 -8.739 8.940 -15.199 1.00 0.00 C +ATOM 4326 H ALA A 289 -6.776 7.872 -14.100 1.00 0.00 H +ATOM 4327 HA ALA A 289 -7.690 8.157 -16.761 1.00 0.00 H +ATOM 4328 HB1 ALA A 289 -9.472 9.340 -15.900 1.00 0.00 H +ATOM 4329 HB2 ALA A 289 -9.039 7.938 -14.893 1.00 0.00 H +ATOM 4330 HB3 ALA A 289 -8.527 9.625 -14.378 1.00 0.00 H +ATOM 4331 N TYR A 290 -5.761 10.582 -16.050 1.00 0.00 N +ATOM 4332 CA TYR A 290 -4.938 11.640 -16.687 1.00 0.00 C +ATOM 4333 C TYR A 290 -3.487 11.219 -16.929 1.00 0.00 C +ATOM 4334 O TYR A 290 -2.586 12.094 -16.998 1.00 0.00 O +ATOM 4335 CB TYR A 290 -5.265 12.935 -15.938 1.00 0.00 C +ATOM 4336 CG TYR A 290 -6.724 13.400 -15.978 1.00 0.00 C +ATOM 4337 CD1 TYR A 290 -7.579 13.172 -14.893 1.00 0.00 C +ATOM 4338 CD2 TYR A 290 -7.251 14.123 -17.119 1.00 0.00 C +ATOM 4339 CE1 TYR A 290 -8.902 13.433 -14.953 1.00 0.00 C +ATOM 4340 CE2 TYR A 290 -8.643 14.312 -17.209 1.00 0.00 C +ATOM 4341 CZ TYR A 290 -9.461 13.986 -16.107 1.00 0.00 C +ATOM 4342 OH TYR A 290 -10.774 14.273 -16.221 1.00 0.00 O +ATOM 4343 H TYR A 290 -5.298 10.212 -15.232 1.00 0.00 H +ATOM 4344 HA TYR A 290 -5.366 11.811 -17.675 1.00 0.00 H +ATOM 4345 HB2 TYR A 290 -4.939 12.774 -14.911 1.00 0.00 H +ATOM 4346 HB3 TYR A 290 -4.623 13.749 -16.275 1.00 0.00 H +ATOM 4347 HD1 TYR A 290 -7.187 12.622 -14.050 1.00 0.00 H +ATOM 4348 HD2 TYR A 290 -6.656 14.413 -17.972 1.00 0.00 H +ATOM 4349 HE1 TYR A 290 -9.528 13.363 -14.076 1.00 0.00 H +ATOM 4350 HE2 TYR A 290 -9.015 14.916 -18.023 1.00 0.00 H +ATOM 4351 HH TYR A 290 -10.897 14.512 -17.142 1.00 0.00 H +ATOM 4352 N ARG A 291 -3.273 9.897 -17.206 1.00 0.00 N +ATOM 4353 CA ARG A 291 -1.987 9.350 -17.766 1.00 0.00 C +ATOM 4354 C ARG A 291 -2.149 8.403 -18.953 1.00 0.00 C +ATOM 4355 O ARG A 291 -1.176 8.179 -19.709 1.00 0.00 O +ATOM 4356 CB ARG A 291 -0.991 8.751 -16.689 1.00 0.00 C +ATOM 4357 CG ARG A 291 -0.533 9.843 -15.701 1.00 0.00 C +ATOM 4358 CD ARG A 291 0.385 9.382 -14.624 1.00 0.00 C +ATOM 4359 NE ARG A 291 1.766 9.232 -15.143 1.00 0.00 N +ATOM 4360 CZ ARG A 291 2.622 10.217 -15.451 1.00 0.00 C +ATOM 4361 NH1 ARG A 291 2.373 11.446 -14.952 1.00 0.00 N1+ +ATOM 4362 NH2 ARG A 291 3.727 9.987 -16.191 1.00 0.00 N1+ +ATOM 4363 H ARG A 291 -4.114 9.338 -17.198 1.00 0.00 H +ATOM 4364 HA ARG A 291 -1.376 10.157 -18.173 1.00 0.00 H +ATOM 4365 HB2 ARG A 291 -1.425 7.956 -16.083 1.00 0.00 H +ATOM 4366 HB3 ARG A 291 -0.115 8.429 -17.253 1.00 0.00 H +ATOM 4367 HG2 ARG A 291 -0.170 10.666 -16.316 1.00 0.00 H +ATOM 4368 HG3 ARG A 291 -1.424 10.259 -15.231 1.00 0.00 H +ATOM 4369 HD2 ARG A 291 0.333 10.005 -13.731 1.00 0.00 H +ATOM 4370 HD3 ARG A 291 0.165 8.349 -14.351 1.00 0.00 H +ATOM 4371 HE ARG A 291 2.062 8.286 -15.340 1.00 0.00 H +ATOM 4372 HH11 ARG A 291 1.503 11.745 -14.536 1.00 0.00 H +ATOM 4373 HH12 ARG A 291 3.008 12.228 -15.027 1.00 0.00 H +ATOM 4374 HH21 ARG A 291 3.829 9.085 -16.634 1.00 0.00 H +ATOM 4375 HH22 ARG A 291 4.353 10.754 -16.394 1.00 0.00 H +ATOM 4376 N ILE A 292 -3.353 7.801 -19.063 1.00 0.00 N +ATOM 4377 CA ILE A 292 -3.661 6.879 -20.151 1.00 0.00 C +ATOM 4378 C ILE A 292 -5.076 7.292 -20.688 1.00 0.00 C +ATOM 4379 O ILE A 292 -6.019 7.208 -19.918 1.00 0.00 O +ATOM 4380 CB ILE A 292 -3.695 5.385 -19.797 1.00 0.00 C +ATOM 4381 CG1 ILE A 292 -2.272 5.027 -19.289 1.00 0.00 C +ATOM 4382 CG2 ILE A 292 -4.276 4.429 -20.853 1.00 0.00 C +ATOM 4383 CD1 ILE A 292 -1.986 3.591 -18.739 1.00 0.00 C +ATOM 4384 H ILE A 292 -4.075 7.806 -18.357 1.00 0.00 H +ATOM 4385 HA ILE A 292 -2.878 6.924 -20.908 1.00 0.00 H +ATOM 4386 HB ILE A 292 -4.263 5.267 -18.874 1.00 0.00 H +ATOM 4387 HG12 ILE A 292 -1.604 5.176 -20.138 1.00 0.00 H +ATOM 4388 HG13 ILE A 292 -2.023 5.746 -18.509 1.00 0.00 H +ATOM 4389 HG21 ILE A 292 -3.723 4.413 -21.793 1.00 0.00 H +ATOM 4390 HG22 ILE A 292 -4.455 3.441 -20.428 1.00 0.00 H +ATOM 4391 HG23 ILE A 292 -5.287 4.711 -21.145 1.00 0.00 H +ATOM 4392 HD11 ILE A 292 -1.098 3.173 -19.214 1.00 0.00 H +ATOM 4393 HD12 ILE A 292 -1.646 3.604 -17.703 1.00 0.00 H +ATOM 4394 HD13 ILE A 292 -2.704 2.799 -18.952 1.00 0.00 H +ATOM 4395 N ARG A 293 -5.099 7.698 -21.968 1.00 0.00 N +ATOM 4396 CA ARG A 293 -6.416 7.783 -22.632 1.00 0.00 C +ATOM 4397 C ARG A 293 -7.375 6.552 -22.605 1.00 0.00 C +ATOM 4398 O ARG A 293 -8.621 6.645 -22.423 1.00 0.00 O +ATOM 4399 CB ARG A 293 -6.474 8.458 -24.006 1.00 0.00 C +ATOM 4400 CG ARG A 293 -5.730 9.824 -24.080 1.00 0.00 C +ATOM 4401 CD ARG A 293 -5.626 10.474 -25.425 1.00 0.00 C +ATOM 4402 NE ARG A 293 -4.838 9.737 -26.398 1.00 0.00 N +ATOM 4403 CZ ARG A 293 -4.859 9.796 -27.708 1.00 0.00 C +ATOM 4404 NH1 ARG A 293 -5.890 10.378 -28.423 1.00 0.00 N1+ +ATOM 4405 NH2 ARG A 293 -3.888 9.218 -28.395 1.00 0.00 N1+ +ATOM 4406 H ARG A 293 -4.264 7.825 -22.520 1.00 0.00 H +ATOM 4407 HA ARG A 293 -6.931 8.454 -21.944 1.00 0.00 H +ATOM 4408 HB2 ARG A 293 -6.222 7.810 -24.845 1.00 0.00 H +ATOM 4409 HB3 ARG A 293 -7.474 8.690 -24.373 1.00 0.00 H +ATOM 4410 HG2 ARG A 293 -5.974 10.406 -23.192 1.00 0.00 H +ATOM 4411 HG3 ARG A 293 -4.713 9.565 -23.785 1.00 0.00 H +ATOM 4412 HD2 ARG A 293 -6.634 10.300 -25.801 1.00 0.00 H +ATOM 4413 HD3 ARG A 293 -5.423 11.534 -25.277 1.00 0.00 H +ATOM 4414 HE ARG A 293 -4.044 9.300 -25.953 1.00 0.00 H +ATOM 4415 HH11 ARG A 293 -6.616 10.854 -27.907 1.00 0.00 H +ATOM 4416 HH12 ARG A 293 -5.739 10.703 -29.367 1.00 0.00 H +ATOM 4417 HH21 ARG A 293 -3.191 8.642 -27.945 1.00 0.00 H +ATOM 4418 HH22 ARG A 293 -3.921 9.081 -29.396 1.00 0.00 H +ATOM 4419 N GLU A 294 -6.826 5.398 -22.901 1.00 0.00 N +ATOM 4420 CA GLU A 294 -7.448 4.112 -22.949 1.00 0.00 C +ATOM 4421 C GLU A 294 -8.158 3.834 -21.573 1.00 0.00 C +ATOM 4422 O GLU A 294 -9.284 3.294 -21.574 1.00 0.00 O +ATOM 4423 CB GLU A 294 -6.454 3.039 -23.293 1.00 0.00 C +ATOM 4424 CG GLU A 294 -6.948 1.709 -23.695 1.00 0.00 C +ATOM 4425 CD GLU A 294 -7.787 1.557 -24.989 1.00 0.00 C +ATOM 4426 OE1 GLU A 294 -7.402 2.266 -25.969 1.00 0.00 O +ATOM 4427 OE2 GLU A 294 -8.671 0.714 -25.054 1.00 0.00 O1- +ATOM 4428 H GLU A 294 -5.914 5.461 -23.330 1.00 0.00 H +ATOM 4429 HA GLU A 294 -8.150 4.171 -23.781 1.00 0.00 H +ATOM 4430 HB2 GLU A 294 -5.789 3.398 -24.078 1.00 0.00 H +ATOM 4431 HB3 GLU A 294 -5.732 2.949 -22.481 1.00 0.00 H +ATOM 4432 HG2 GLU A 294 -6.255 0.884 -23.860 1.00 0.00 H +ATOM 4433 HG3 GLU A 294 -7.675 1.355 -22.964 1.00 0.00 H +ATOM 4434 N PHE A 295 -7.639 4.177 -20.439 1.00 0.00 N +ATOM 4435 CA PHE A 295 -8.218 4.056 -19.140 1.00 0.00 C +ATOM 4436 C PHE A 295 -9.442 4.978 -19.046 1.00 0.00 C +ATOM 4437 O PHE A 295 -10.499 4.525 -18.644 1.00 0.00 O +ATOM 4438 CB PHE A 295 -7.201 4.467 -18.024 1.00 0.00 C +ATOM 4439 CG PHE A 295 -6.775 3.355 -17.134 1.00 0.00 C +ATOM 4440 CD1 PHE A 295 -7.805 2.689 -16.440 1.00 0.00 C +ATOM 4441 CD2 PHE A 295 -5.463 2.984 -17.021 1.00 0.00 C +ATOM 4442 CE1 PHE A 295 -7.454 1.586 -15.674 1.00 0.00 C +ATOM 4443 CE2 PHE A 295 -5.142 1.890 -16.188 1.00 0.00 C +ATOM 4444 CZ PHE A 295 -6.155 1.230 -15.584 1.00 0.00 C +ATOM 4445 H PHE A 295 -6.728 4.611 -20.470 1.00 0.00 H +ATOM 4446 HA PHE A 295 -8.547 3.031 -18.971 1.00 0.00 H +ATOM 4447 HB2 PHE A 295 -6.356 5.028 -18.423 1.00 0.00 H +ATOM 4448 HB3 PHE A 295 -7.741 5.231 -17.464 1.00 0.00 H +ATOM 4449 HD1 PHE A 295 -8.844 2.948 -16.579 1.00 0.00 H +ATOM 4450 HD2 PHE A 295 -4.708 3.446 -17.639 1.00 0.00 H +ATOM 4451 HE1 PHE A 295 -8.194 1.052 -15.096 1.00 0.00 H +ATOM 4452 HE2 PHE A 295 -4.121 1.570 -16.043 1.00 0.00 H +ATOM 4453 HZ PHE A 295 -5.789 0.350 -15.076 1.00 0.00 H +ATOM 4454 N ARG A 296 -9.283 6.299 -19.411 1.00 0.00 N +ATOM 4455 CA ARG A 296 -10.399 7.238 -19.294 1.00 0.00 C +ATOM 4456 C ARG A 296 -11.585 6.914 -20.259 1.00 0.00 C +ATOM 4457 O ARG A 296 -12.687 6.920 -19.796 1.00 0.00 O +ATOM 4458 CB ARG A 296 -9.777 8.605 -19.694 1.00 0.00 C +ATOM 4459 CG ARG A 296 -10.769 9.728 -19.595 1.00 0.00 C +ATOM 4460 CD ARG A 296 -10.240 11.161 -19.708 1.00 0.00 C +ATOM 4461 NE ARG A 296 -9.405 11.493 -20.909 1.00 0.00 N +ATOM 4462 CZ ARG A 296 -8.134 11.589 -21.047 1.00 0.00 C +ATOM 4463 NH1 ARG A 296 -7.702 11.924 -22.232 1.00 0.00 N1+ +ATOM 4464 NH2 ARG A 296 -7.300 11.412 -20.049 1.00 0.00 N1+ +ATOM 4465 H ARG A 296 -8.442 6.742 -19.754 1.00 0.00 H +ATOM 4466 HA ARG A 296 -10.854 7.283 -18.304 1.00 0.00 H +ATOM 4467 HB2 ARG A 296 -8.842 8.765 -19.156 1.00 0.00 H +ATOM 4468 HB3 ARG A 296 -9.432 8.706 -20.723 1.00 0.00 H +ATOM 4469 HG2 ARG A 296 -11.615 9.635 -20.276 1.00 0.00 H +ATOM 4470 HG3 ARG A 296 -11.242 9.705 -18.613 1.00 0.00 H +ATOM 4471 HD2 ARG A 296 -11.114 11.779 -19.914 1.00 0.00 H +ATOM 4472 HD3 ARG A 296 -9.966 11.470 -18.699 1.00 0.00 H +ATOM 4473 HE ARG A 296 -9.943 11.561 -21.761 1.00 0.00 H +ATOM 4474 HH11 ARG A 296 -8.257 12.148 -23.045 1.00 0.00 H +ATOM 4475 HH12 ARG A 296 -6.731 12.123 -22.425 1.00 0.00 H +ATOM 4476 HH21 ARG A 296 -7.604 11.320 -19.090 1.00 0.00 H +ATOM 4477 HH22 ARG A 296 -6.291 11.410 -20.092 1.00 0.00 H +ATOM 4478 N GLN A 297 -11.258 6.382 -21.438 1.00 0.00 N +ATOM 4479 CA GLN A 297 -12.266 5.799 -22.377 1.00 0.00 C +ATOM 4480 C GLN A 297 -12.859 4.465 -21.839 1.00 0.00 C +ATOM 4481 O GLN A 297 -14.033 4.465 -21.961 1.00 0.00 O +ATOM 4482 CB GLN A 297 -11.495 5.584 -23.733 1.00 0.00 C +ATOM 4483 CG GLN A 297 -10.923 6.901 -24.368 1.00 0.00 C +ATOM 4484 CD GLN A 297 -9.977 6.651 -25.497 1.00 0.00 C +ATOM 4485 NE2 GLN A 297 -9.335 7.707 -26.020 1.00 0.00 N +ATOM 4486 OE1 GLN A 297 -9.754 5.545 -25.982 1.00 0.00 O +ATOM 4487 H GLN A 297 -10.289 6.273 -21.701 1.00 0.00 H +ATOM 4488 HA GLN A 297 -13.101 6.494 -22.469 1.00 0.00 H +ATOM 4489 HB2 GLN A 297 -10.654 4.910 -23.571 1.00 0.00 H +ATOM 4490 HB3 GLN A 297 -12.061 5.086 -24.520 1.00 0.00 H +ATOM 4491 HG2 GLN A 297 -11.865 7.303 -24.741 1.00 0.00 H +ATOM 4492 HG3 GLN A 297 -10.547 7.656 -23.677 1.00 0.00 H +ATOM 4493 HE21 GLN A 297 -9.809 8.598 -25.979 1.00 0.00 H +ATOM 4494 HE22 GLN A 297 -8.742 7.533 -26.819 1.00 0.00 H +ATOM 4495 N THR A 298 -12.137 3.471 -21.176 1.00 0.00 N +ATOM 4496 CA THR A 298 -12.763 2.281 -20.554 1.00 0.00 C +ATOM 4497 C THR A 298 -13.572 2.685 -19.272 1.00 0.00 C +ATOM 4498 O THR A 298 -14.524 2.068 -18.968 1.00 0.00 O +ATOM 4499 CB THR A 298 -11.687 1.207 -20.236 1.00 0.00 C +ATOM 4500 CG2 THR A 298 -12.262 -0.245 -20.124 1.00 0.00 C +ATOM 4501 OG1 THR A 298 -10.858 1.044 -21.373 1.00 0.00 O +ATOM 4502 H THR A 298 -11.130 3.527 -21.220 1.00 0.00 H +ATOM 4503 HA THR A 298 -13.514 1.892 -21.242 1.00 0.00 H +ATOM 4504 HB THR A 298 -11.033 1.474 -19.407 1.00 0.00 H +ATOM 4505 HG1 THR A 298 -10.435 1.905 -21.358 1.00 0.00 H +ATOM 4506 HG21 THR A 298 -11.432 -0.853 -19.766 1.00 0.00 H +ATOM 4507 HG22 THR A 298 -12.925 -0.198 -19.260 1.00 0.00 H +ATOM 4508 HG23 THR A 298 -12.764 -0.592 -21.027 1.00 0.00 H +ATOM 4509 N PHE A 299 -13.255 3.843 -18.610 1.00 0.00 N +ATOM 4510 CA PHE A 299 -14.039 4.415 -17.539 1.00 0.00 C +ATOM 4511 C PHE A 299 -15.390 4.987 -18.020 1.00 0.00 C +ATOM 4512 O PHE A 299 -16.408 4.852 -17.341 1.00 0.00 O +ATOM 4513 CB PHE A 299 -13.147 5.444 -16.723 1.00 0.00 C +ATOM 4514 CG PHE A 299 -12.275 4.924 -15.596 1.00 0.00 C +ATOM 4515 CD1 PHE A 299 -11.817 3.595 -15.565 1.00 0.00 C +ATOM 4516 CD2 PHE A 299 -11.629 5.903 -14.789 1.00 0.00 C +ATOM 4517 CE1 PHE A 299 -10.728 3.305 -14.675 1.00 0.00 C +ATOM 4518 CE2 PHE A 299 -10.556 5.599 -13.954 1.00 0.00 C +ATOM 4519 CZ PHE A 299 -10.150 4.311 -13.935 1.00 0.00 C +ATOM 4520 H PHE A 299 -12.440 4.354 -18.917 1.00 0.00 H +ATOM 4521 HA PHE A 299 -14.418 3.584 -16.943 1.00 0.00 H +ATOM 4522 HB2 PHE A 299 -12.506 5.999 -17.407 1.00 0.00 H +ATOM 4523 HB3 PHE A 299 -13.848 6.163 -16.300 1.00 0.00 H +ATOM 4524 HD1 PHE A 299 -12.214 2.782 -16.155 1.00 0.00 H +ATOM 4525 HD2 PHE A 299 -11.939 6.935 -14.851 1.00 0.00 H +ATOM 4526 HE1 PHE A 299 -10.337 2.298 -14.691 1.00 0.00 H +ATOM 4527 HE2 PHE A 299 -10.059 6.400 -13.427 1.00 0.00 H +ATOM 4528 HZ PHE A 299 -9.312 4.098 -13.287 1.00 0.00 H +ATOM 4529 N ARG A 300 -15.389 5.673 -19.174 1.00 0.00 N +ATOM 4530 CA ARG A 300 -16.572 6.303 -19.823 1.00 0.00 C +ATOM 4531 C ARG A 300 -17.579 5.221 -20.329 1.00 0.00 C +ATOM 4532 O ARG A 300 -18.774 5.296 -20.104 1.00 0.00 O +ATOM 4533 CB ARG A 300 -16.327 7.202 -20.969 1.00 0.00 C +ATOM 4534 CG ARG A 300 -15.585 8.530 -20.744 1.00 0.00 C +ATOM 4535 CD ARG A 300 -15.661 9.466 -21.935 1.00 0.00 C +ATOM 4536 NE ARG A 300 -15.070 8.788 -23.105 1.00 0.00 N +ATOM 4537 CZ ARG A 300 -14.592 9.381 -24.176 1.00 0.00 C +ATOM 4538 NH1 ARG A 300 -14.678 10.733 -24.354 1.00 0.00 N1+ +ATOM 4539 NH2 ARG A 300 -14.160 8.643 -25.196 1.00 0.00 N1+ +ATOM 4540 H ARG A 300 -14.532 5.812 -19.690 1.00 0.00 H +ATOM 4541 HA ARG A 300 -17.031 6.984 -19.106 1.00 0.00 H +ATOM 4542 HB2 ARG A 300 -15.865 6.584 -21.740 1.00 0.00 H +ATOM 4543 HB3 ARG A 300 -17.289 7.394 -21.446 1.00 0.00 H +ATOM 4544 HG2 ARG A 300 -16.301 9.001 -20.070 1.00 0.00 H +ATOM 4545 HG3 ARG A 300 -14.675 8.376 -20.164 1.00 0.00 H +ATOM 4546 HD2 ARG A 300 -16.634 9.927 -22.107 1.00 0.00 H +ATOM 4547 HD3 ARG A 300 -15.033 10.282 -21.577 1.00 0.00 H +ATOM 4548 HE ARG A 300 -15.062 7.781 -23.033 1.00 0.00 H +ATOM 4549 HH11 ARG A 300 -15.096 11.321 -23.647 1.00 0.00 H +ATOM 4550 HH12 ARG A 300 -14.213 11.281 -25.065 1.00 0.00 H +ATOM 4551 HH21 ARG A 300 -13.927 7.671 -25.047 1.00 0.00 H +ATOM 4552 HH22 ARG A 300 -13.870 9.002 -26.094 1.00 0.00 H +ATOM 4553 N LYS A 301 -16.977 4.216 -20.899 1.00 0.00 N +ATOM 4554 CA LYS A 301 -17.631 2.927 -21.259 1.00 0.00 C +ATOM 4555 C LYS A 301 -18.356 2.282 -20.087 1.00 0.00 C +ATOM 4556 O LYS A 301 -19.473 1.740 -20.180 1.00 0.00 O +ATOM 4557 CB LYS A 301 -16.654 1.951 -21.866 1.00 0.00 C +ATOM 4558 CG LYS A 301 -16.205 2.242 -23.313 1.00 0.00 C +ATOM 4559 CD LYS A 301 -15.013 1.410 -23.809 1.00 0.00 C +ATOM 4560 CE LYS A 301 -14.584 1.610 -25.271 1.00 0.00 C +ATOM 4561 NZ LYS A 301 -13.295 0.993 -25.624 1.00 0.00 N1+ +ATOM 4562 H LYS A 301 -15.985 4.211 -21.089 1.00 0.00 H +ATOM 4563 HA LYS A 301 -18.326 3.172 -22.062 1.00 0.00 H +ATOM 4564 HB2 LYS A 301 -15.765 1.981 -21.237 1.00 0.00 H +ATOM 4565 HB3 LYS A 301 -17.090 0.951 -21.856 1.00 0.00 H +ATOM 4566 HG2 LYS A 301 -17.008 1.923 -23.979 1.00 0.00 H +ATOM 4567 HG3 LYS A 301 -16.097 3.269 -23.664 1.00 0.00 H +ATOM 4568 HD2 LYS A 301 -14.157 1.626 -23.170 1.00 0.00 H +ATOM 4569 HD3 LYS A 301 -15.160 0.337 -23.687 1.00 0.00 H +ATOM 4570 HE2 LYS A 301 -15.333 1.130 -25.900 1.00 0.00 H +ATOM 4571 HE3 LYS A 301 -14.631 2.682 -25.458 1.00 0.00 H +ATOM 4572 HZ1 LYS A 301 -12.510 1.436 -25.169 1.00 0.00 H +ATOM 4573 HZ2 LYS A 301 -13.185 0.043 -25.299 1.00 0.00 H +ATOM 4574 HZ3 LYS A 301 -13.078 1.006 -26.610 1.00 0.00 H +ATOM 4575 N ILE A 302 -17.739 2.338 -18.913 1.00 0.00 N +ATOM 4576 CA ILE A 302 -18.284 1.728 -17.686 1.00 0.00 C +ATOM 4577 C ILE A 302 -19.307 2.677 -17.169 1.00 0.00 C +ATOM 4578 O ILE A 302 -20.458 2.215 -16.961 1.00 0.00 O +ATOM 4579 CB ILE A 302 -17.180 1.378 -16.666 1.00 0.00 C +ATOM 4580 CG1 ILE A 302 -16.437 0.102 -17.103 1.00 0.00 C +ATOM 4581 CG2 ILE A 302 -17.680 1.237 -15.205 1.00 0.00 C +ATOM 4582 CD1 ILE A 302 -15.061 0.104 -16.481 1.00 0.00 C +ATOM 4583 H ILE A 302 -16.797 2.689 -18.806 1.00 0.00 H +ATOM 4584 HA ILE A 302 -18.908 0.866 -17.921 1.00 0.00 H +ATOM 4585 HB ILE A 302 -16.387 2.126 -16.667 1.00 0.00 H +ATOM 4586 HG12 ILE A 302 -16.939 -0.747 -16.640 1.00 0.00 H +ATOM 4587 HG13 ILE A 302 -16.433 -0.052 -18.182 1.00 0.00 H +ATOM 4588 HG21 ILE A 302 -17.841 2.203 -14.726 1.00 0.00 H +ATOM 4589 HG22 ILE A 302 -18.592 0.641 -15.194 1.00 0.00 H +ATOM 4590 HG23 ILE A 302 -16.941 0.737 -14.579 1.00 0.00 H +ATOM 4591 HD11 ILE A 302 -14.431 0.987 -16.586 1.00 0.00 H +ATOM 4592 HD12 ILE A 302 -14.939 -0.233 -15.451 1.00 0.00 H +ATOM 4593 HD13 ILE A 302 -14.431 -0.563 -17.070 1.00 0.00 H +ATOM 4594 N ILE A 303 -19.060 3.979 -17.012 1.00 0.00 N +ATOM 4595 CA ILE A 303 -19.875 4.866 -16.198 1.00 0.00 C +ATOM 4596 C ILE A 303 -21.018 5.465 -16.995 1.00 0.00 C +ATOM 4597 O ILE A 303 -22.042 5.816 -16.458 1.00 0.00 O +ATOM 4598 CB ILE A 303 -18.961 5.996 -15.725 1.00 0.00 C +ATOM 4599 CG1 ILE A 303 -17.841 5.455 -14.736 1.00 0.00 C +ATOM 4600 CG2 ILE A 303 -19.647 7.237 -14.943 1.00 0.00 C +ATOM 4601 CD1 ILE A 303 -16.516 6.307 -14.741 1.00 0.00 C +ATOM 4602 H ILE A 303 -18.099 4.253 -17.161 1.00 0.00 H +ATOM 4603 HA ILE A 303 -20.378 4.267 -15.439 1.00 0.00 H +ATOM 4604 HB ILE A 303 -18.442 6.339 -16.619 1.00 0.00 H +ATOM 4605 HG12 ILE A 303 -18.119 5.417 -13.683 1.00 0.00 H +ATOM 4606 HG13 ILE A 303 -17.472 4.502 -15.115 1.00 0.00 H +ATOM 4607 HG21 ILE A 303 -20.157 6.838 -14.066 1.00 0.00 H +ATOM 4608 HG22 ILE A 303 -18.902 7.963 -14.618 1.00 0.00 H +ATOM 4609 HG23 ILE A 303 -20.439 7.798 -15.439 1.00 0.00 H +ATOM 4610 HD11 ILE A 303 -16.355 6.762 -13.764 1.00 0.00 H +ATOM 4611 HD12 ILE A 303 -15.684 5.610 -14.838 1.00 0.00 H +ATOM 4612 HD13 ILE A 303 -16.501 7.110 -15.478 1.00 0.00 H +ATOM 4613 N ARG A 304 -21.006 5.515 -18.309 1.00 0.00 N +ATOM 4614 CA ARG A 304 -22.180 5.813 -19.192 1.00 0.00 C +ATOM 4615 C ARG A 304 -23.180 4.653 -19.361 1.00 0.00 C +ATOM 4616 O ARG A 304 -24.388 4.959 -19.718 1.00 0.00 O +ATOM 4617 CB ARG A 304 -21.643 6.297 -20.579 1.00 0.00 C +ATOM 4618 CG ARG A 304 -20.961 7.611 -20.712 1.00 0.00 C +ATOM 4619 CD ARG A 304 -20.547 7.900 -22.117 1.00 0.00 C +ATOM 4620 NE ARG A 304 -19.836 9.156 -22.297 1.00 0.00 N +ATOM 4621 CZ ARG A 304 -19.451 9.848 -23.370 1.00 0.00 C +ATOM 4622 NH1 ARG A 304 -18.846 11.079 -23.305 1.00 0.00 N1+ +ATOM 4623 NH2 ARG A 304 -19.588 9.315 -24.518 1.00 0.00 N1+ +ATOM 4624 H ARG A 304 -20.092 5.424 -18.730 1.00 0.00 H +ATOM 4625 HA ARG A 304 -22.717 6.701 -18.859 1.00 0.00 H +ATOM 4626 HB2 ARG A 304 -21.012 5.473 -20.913 1.00 0.00 H +ATOM 4627 HB3 ARG A 304 -22.420 6.271 -21.343 1.00 0.00 H +ATOM 4628 HG2 ARG A 304 -21.669 8.302 -20.256 1.00 0.00 H +ATOM 4629 HG3 ARG A 304 -20.045 7.613 -20.121 1.00 0.00 H +ATOM 4630 HD2 ARG A 304 -19.844 7.111 -22.387 1.00 0.00 H +ATOM 4631 HD3 ARG A 304 -21.313 7.839 -22.890 1.00 0.00 H +ATOM 4632 HE ARG A 304 -19.662 9.708 -21.469 1.00 0.00 H +ATOM 4633 HH11 ARG A 304 -18.373 11.446 -22.492 1.00 0.00 H +ATOM 4634 HH12 ARG A 304 -18.496 11.598 -24.098 1.00 0.00 H +ATOM 4635 HH21 ARG A 304 -20.114 8.460 -24.631 1.00 0.00 H +ATOM 4636 HH22 ARG A 304 -19.259 9.737 -25.375 1.00 0.00 H +ATOM 4643 N SER A 305 -22.781 3.462 -18.960 1.00 0.00 N +ATOM 4644 CA SER A 305 -23.513 2.204 -18.940 1.00 0.00 C +ATOM 4645 C SER A 305 -24.097 1.738 -17.641 1.00 0.00 C +ATOM 4646 O SER A 305 -24.204 2.362 -16.583 1.00 0.00 O +ATOM 4647 CB SER A 305 -22.643 1.062 -19.656 1.00 0.00 C +ATOM 4648 OG SER A 305 -23.408 -0.097 -19.899 1.00 0.00 O +ATOM 4649 H SER A 305 -21.835 3.330 -18.633 1.00 0.00 H +ATOM 4650 HA SER A 305 -24.390 2.346 -19.572 1.00 0.00 H +ATOM 4651 HB2 SER A 305 -22.148 1.379 -20.574 1.00 0.00 H +ATOM 4652 HB3 SER A 305 -21.765 0.724 -19.106 1.00 0.00 H +ATOM 4653 HG SER A 305 -23.490 -0.579 -19.073 1.00 0.00 H +ATOM 4637 N NME A 305A -24.616 0.390 -17.915 1.00 0.00 N +ATOM 4638 CA NME A 305A -25.299 -0.364 -16.854 1.00 0.00 C +ATOM 4639 H NME A 305A -24.504 -0.017 -18.832 1.00 0.00 H +ATOM 4640 1HA NME A 305A -25.381 0.256 -15.961 1.00 0.00 H +ATOM 4641 2HA NME A 305A -24.728 -1.263 -16.621 1.00 0.00 H +ATOM 4642 3HA NME A 305A -26.296 -0.646 -17.193 1.00 0.00 H +TER +ATOM 4654 Na NA A 306 -2.456 -0.528 -2.531 1.00 0.00 Na +END diff --git a/membranes/packmol_memgen_setup.ipynb b/membranes/packmol_memgen_setup.ipynb index 3f6b945..96480ad 100644 --- a/membranes/packmol_memgen_setup.ipynb +++ b/membranes/packmol_memgen_setup.ipynb @@ -12,8 +12,9 @@ "- `OpenMM`: to check if we can run a few steps of MD with the system\n", "- `openfe`: to define and run the RBFE network\n", "\n", - "**System**: A2A adenosine receptor (GPCR) in a pure POPC membrane\n", - "**Ligands**: Two (or more) congeneric small molecules whose relative binding affinities we wish to predict" + "**System**: A2A adenosine receptor (GPCR) in a POPC membrane\n", + "\n", + "**Ligands**: Congeneric small molecules whose relative binding affinities we wish to predict" ] }, { @@ -26,27 +27,26 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 1, "id": "e4e1763e-bdb2-46ca-a2e0-c1401af9c728", "metadata": {}, "outputs": [], "source": [ "import pathlib\n", - "import subprocess\n", "import re\n", - "from openmm import unit, Vec3\n", + "import subprocess\n", "import xml.etree.ElementTree as ET\n", - "import openmmforcefields\n", "from collections import defaultdict\n", - "import openmm\n", - "from openmm import app\n", - "from openmm.app import (\n", - " PDBFile, ForceField, Simulation, PDBReporter, \n", - " StateDataReporter, PME, HBonds, Topology, Modeller,\n", + "\n", + "import openmmforcefields\n", + "from openmm import (\n", + " LangevinMiddleIntegrator,\n", + " MonteCarloMembraneBarostat,\n", + " unit,\n", ")\n", - "from openmm import LangevinMiddleIntegrator, MonteCarloMembraneBarostat, unit\n", - "import openmm\n", - "from sys import stdout" + "from openmm.app import (\n", + " ForceField, HBonds, PDBFile, PME, Simulation, Topology,\n", + ")" ] }, { @@ -57,13 +57,10 @@ "## Contents\n", "\n", "1. [System preparation with packmol-memgen](#1-system-preparation-with-packmol-memgen)\n", - "2. [Fix common PDB issues](#2-fix-common-pdb-issues)\n", - "3. [Parameterise and solvate with OpenMM / OpenFF](#3-parameterise-and-solvate-with-openmm--openff)\n", - "4. [Equilibration protocol](#4-equilibration-protocol)\n", - "5. [Load the equilibrated system into OpenFE](#5-load-the-equilibrated-system-into-openfe)\n", - "6. [Prepare ligands and the RBFE network](#6-prepare-ligands-and-the-rbfe-network)\n", - "7. [Run the RBFE campaign](#7-run-the-rbfe-campaign)\n", - "8. [Analyse results](#8-analyse-results)" + "2. [Fix common PDB issues and prepare the topology](#2-fix-common-pdb-issues-and-prepare-the-topology)\n", + "3. [Running a short MD smoke test](#3-running-a-short-md-smoke-test)\n", + "4. [Set up and run the RBFE campaign](#4-set-up-and-run-the-rbfe-campaign)\n", + "5. [Going further: the Python API](#5-going-further-the-python-api)" ] }, { @@ -124,7 +121,7 @@ " \"--nottrim\", # keep all atoms; don't trim lipids that overlap with protein\n", " \"--overwrite\",\n", " \"--notprotonate\", # protonation already handled\n", - " \"--charmm\", # write CHARMM-compatible PDB (lipid as single residue)\n", + " \"--charmm\", # one residue per lipid (required by the merged Amber lipid17_merged.xml)\n", "]\n", "\n", "result = subprocess.run(cmd, capture_output=True, text=True)\n", @@ -146,10 +143,10 @@ "| `--dist 17` | ~17 Å padding between protein and periodic box edge in the xy-plane |\n", "| `--dist_wat 15` | Water thickness above/below the bilayer |\n", "| `--nottrim` | Prevents clipping of lipid tails that partially overlap the protein; important for GPCRs with deep binding pockets |\n", - "| `--charmm` | Writes a CHARMM-formatted PDB; atom naming compatible with CHARMM36 lipid FF |\n", + "| `--charmm` | One residue per lipid instead of split head/tail residues, matching the merged Amber Lipid17 template |\n", "| `--notprotonate` | Skip internal protonation step (we have already handled this) |\n", "\n", - "The main output we need is **`bilayer_a2a_prepped.pdb`**. \n", + "The main output we need is **`bilayer_a2a.pdb`**. \n", "packmol-memgen also writes a log file containing the box vectors — we will need these shortly." ] }, @@ -302,7 +299,7 @@ "id": "328ebd41-8e1d-4696-a8eb-30af0c39a3b6", "metadata": {}, "source": [ - "### 2d. Add lipid bond information and prepare the topology\n", + "### 2c. Add lipid bond information and prepare the topology\n", "\n", "packmol-memgen does not write CONECT records for lipid residues, which is a known issue. Lipids are heterogens and are required by the PDB spec to use CONECT records and files that omit them are nonstandard.\n", "The fix is to load the bond definitions from the Amber lipid17 force field XML before reading the PDB, so that `createStandardBonds()` can apply them. There is one complication: lipid17_merged.xml stores bonds with atomName1/atomName2 attributes, but Topology.loadBondDefinitions() expects from/to attributes. We therefore need to convert the format first. See https://github.com/openmm/openmm/issues/4997#issuecomment-3290668970 for a discussion on that." @@ -378,15 +375,14 @@ " if res.name in _RESNAME_FIXES:\n", " res.name = _RESNAME_FIXES[res.name]\n", "\n", - " modeller = Modeller(pdb.topology, pdb.positions)\n", - " modeller.topology.createStandardBonds()\n", + " pdb.topology.createStandardBonds()\n", "\n", " with open(output_pdb, \"w\") as fh:\n", - " PDBFile.writeFile(modeller.topology, modeller.positions, fh, keepIds=True)\n", + " PDBFile.writeFile(pdb.topology, pdb.positions, fh, keepIds=True)\n", "\n", " if verbose:\n", " counts: dict[str, int] = defaultdict(int)\n", - " for bond in modeller.topology.bonds():\n", + " for bond in pdb.topology.bonds():\n", " counts[bond[0].residue.name] += 1\n", " print(f\"{'Residue':<8} {'Total bonds':>12}\")\n", " print(\"-\" * 22)\n", @@ -405,7 +401,7 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 8, "id": "af484c5e-e74d-45cd-8beb-d2bbfa9c5afb", "metadata": {}, "outputs": [ @@ -483,9 +479,24 @@ ")" ] }, + { + "cell_type": "markdown", + "id": "5901d041-0fcd-48e9-b172-617c4ae896ca", + "metadata": {}, + "source": [ + "## 3. Running a short MD smoke test\n", + "\n", + "> **Note — this is a smoke test, not a production equilibration.**\n", + "> The minimisation + 500 NPT steps below only confirm the system is\n", + "> parameterizable and runs without exploding. A real setup needs proper\n", + "> equilibration: an NVT warmup with restraints on the protein and lipid\n", + "> headgroups, then a staged NPT run with the membrane barostat, before\n", + "> production. Don't feed `complex_equ.pdb` straight into the RBFE campaign." + ] + }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 9, "id": "41fe7285-54e7-4989-b5be-86aef224888e", "metadata": {}, "outputs": [ @@ -506,7 +517,7 @@ "output_type": "stream", "text": [ "Minimizing energy...\n", - "Potential energy after minimisation: -936771.6 kJ/mol\n", + "Potential energy after minimisation: -935455.5 kJ/mol\n", "Running short NPT (500 steps)...\n" ] } @@ -540,7 +551,6 @@ " 50,\n", "))\n", "\n", - "# 4 fs timestep enabled by HMR above\n", "integrator = LangevinMiddleIntegrator(\n", " 300 * unit.kelvin,\n", " 1.0 / unit.picosecond,\n", @@ -556,7 +566,7 @@ "simulation.minimizeEnergy(maxIterations=1000)\n", "\n", "# Check the energy is sensible after minimisation — NaN or very large\n", - "# values (> 1e6 kJ/mol) indicate something is wrong\n", + "# values (> 1e7 kJ/mol) indicate something is wrong\n", "state = simulation.context.getState(getEnergy=True)\n", "e = state.getPotentialEnergy().value_in_unit(unit.kilojoules_per_mole)\n", "print(f\"Potential energy after minimisation: {e:.1f} kJ/mol\")\n", @@ -573,17 +583,230 @@ "box_vectors = state.getPeriodicBoxVectors()\n", "pdb.topology.setPeriodicBoxVectors(box_vectors)\n", "\n", - "with open('a2a/test_output.pdb', 'w') as f:\n", + "with open('a2a/complex_equ.pdb', 'w') as f:\n", " PDBFile.writeFile(pdb.topology, positions, f)" ] }, { - "cell_type": "code", - "execution_count": null, + "cell_type": "markdown", "id": "11ee11c3-992e-42e2-b93a-38e92b09ddf4", "metadata": {}, - "outputs": [], - "source": [] + "source": [ + "## 4. Set up and run the RBFE campaign\n", + "\n", + "At this point the membrane-specific work is done: `complex_equ.pdb` is a fully built,\n", + "solvated, (not fully) equilibrated system with box vectors in its CRYST1 record (patched in\n", + "section 2a). From here a membrane RBFE campaign is planned, run, and analysed\n", + "like any other OpenFE RBFE campaign, the only difference being a single CLI flag (see below).\n", + "\n", + "
Note: Membrane support on the CLI requires openfe ≥ 1.11, which introduced --protein-membrane.\n", + "
\n", + "
Warning: The CLI reads box vectors from the PDB's CRYST1 record. This is exactly why we patched it in section 2a — without correct box vectors, planning will fail or silently use the wrong box.\n", + "
" + ] + }, + { + "cell_type": "markdown", + "id": "3aff8753-2ab2-4312-8e78-4079113899fb", + "metadata": {}, + "source": [ + "### Plan the network\n", + "\n", + "Use `--protein-membrane` in place of the usual `-p`/`--protein`:" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "id": "90e9cd2f-bdb9-416f-9b89-95e6fb0f2539", + "metadata": { + "scrolled": true + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "RBFE-NETWORK PLANNER\n", + "______________________\n", + "\n", + "Parsing in Files: \n", + "\tGot input: \n", + "\t\tSmall Molecules: SmallMoleculeComponent(name=4g) SmallMoleculeComponent(name=4h) SmallMoleculeComponent(name=4jS) SmallMoleculeComponent(name=4kU) SmallMoleculeComponent(name=4lD) SmallMoleculeComponent(name=4i) SmallMoleculeComponent(name=4a) SmallMoleculeComponent(name=4b D) SmallMoleculeComponent(name=4c) SmallMoleculeComponent(name=4d) SmallMoleculeComponent(name=4o) SmallMoleculeComponent(name=4f) SmallMoleculeComponent(name=4e D) SmallMoleculeComponent(name=4m D) SmallMoleculeComponent(name=4q) SmallMoleculeComponent(name=4n) SmallMoleculeComponent(name=4r U)\n", + "\t\tProteinMembraneComponent: ProteinMembraneComponent(name=)\n", + "\t\tCofactors: []\n", + "\t\tSolvent: SolventComponent(name=O, Na+, Cl-)\n", + "\n", + "Using Options:\n", + "\tMapper: \n", + "\tMapping Scorer: \n", + "\tNetwork Generation: \n", + "\tPartial Charge Generation: am1bcc\n", + "\n", + "\tn_protocol_repeats=1 (1 simulation repeat(s) per transformation)\n", + "\n", + "Planning RBFE-Campaign:\n", + "assigning ligand partial charges -- this may be slow\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Generating charges: 100%|██████████████████████| 17/17 [00:00<00:00, 243.65it/s]\n", + "Element change in mapping between atoms Ligand A: 6 (element 6) and Ligand B: 6 (element 7)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openfe/protocols/openmm_rfe/hybridtop_protocols.py:315: UserWarning: Element change in mapping between atoms Ligand A: 6 (element 6) and Ligand B: 6 (element 7)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + " warnings.warn(wmsg)\n", + "Element change in mapping between atoms Ligand A: 6 (element 6) and Ligand B: 6 (element 7)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "Element change in mapping between atoms Ligand A: 6 (element 6) and Ligand B: 6 (element 7)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "Element change in mapping between atoms Ligand A: 6 (element 6) and Ligand B: 6 (element 7)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "Element change in mapping between atoms Ligand A: 20 (element 6) and Ligand B: 20 (element 17)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openfe/protocols/openmm_rfe/hybridtop_protocols.py:315: UserWarning: Element change in mapping between atoms Ligand A: 20 (element 6) and Ligand B: 20 (element 17)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + " warnings.warn(wmsg)\n", + "Element change in mapping between atoms Ligand A: 20 (element 6) and Ligand B: 20 (element 17)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "Element change in mapping between atoms Ligand A: 6 (element 7) and Ligand B: 6 (element 6)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openfe/protocols/openmm_rfe/hybridtop_protocols.py:315: UserWarning: Element change in mapping between atoms Ligand A: 6 (element 7) and Ligand B: 6 (element 6)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + " warnings.warn(wmsg)\n", + "Element change in mapping between atoms Ligand A: 6 (element 7) and Ligand B: 6 (element 6)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "Element change in mapping between atoms Ligand A: 19 (element 6) and Ligand B: 20 (element 17)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openfe/protocols/openmm_rfe/hybridtop_protocols.py:315: UserWarning: Element change in mapping between atoms Ligand A: 19 (element 6) and Ligand B: 20 (element 17)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + " warnings.warn(wmsg)\n", + "Element change in mapping between atoms Ligand A: 20 (element 6) and Ligand B: 19 (element 17)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "/Users/hannahbaumann/.local/share/mamba/envs/openfe_env/lib/python3.12/site-packages/openfe/protocols/openmm_rfe/hybridtop_protocols.py:315: UserWarning: Element change in mapping between atoms Ligand A: 20 (element 6) and Ligand B: 19 (element 17)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + " warnings.warn(wmsg)\n", + "Element change in mapping between atoms Ligand A: 19 (element 6) and Ligand B: 20 (element 17)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "Element change in mapping between atoms Ligand A: 20 (element 6) and Ligand B: 19 (element 17)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "Element change in mapping between atoms Ligand A: 6 (element 6) and Ligand B: 6 (element 7)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n", + "Element change in mapping between atoms Ligand A: 6 (element 6) and Ligand B: 6 (element 7)\n", + "No mass scaling is attempted in the hybrid topology, the average mass of the two atoms will be used in the simulation\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\tDone\n", + "\n", + "Output:\n", + "\tSaving to: /Users/hannahbaumann/ExampleNotebooks/membranes/network_setup\n", + "\t\t- network_setup.json\n", + "\t\t- ligand_network.graphml\n", + "\t\t\t\t- rbfe_4b D_complex_4e D_complex.json\n", + "\t\t\t\t- rbfe_4h_complex_4lD_complex.json\n", + "\t\t\t\t- rbfe_4d_solvent_4f_solvent.json\n", + "\t\t\t\t- rbfe_4jS_solvent_4i_solvent.json\n", + "\t\t\t\t- rbfe_4d_complex_4f_complex.json\n", + "\t\t\t\t- rbfe_4g_solvent_4jS_solvent.json\n", + "\t\t\t\t- rbfe_4m D_complex_4q_complex.json\n", + "\t\t\t\t- rbfe_4a_solvent_4q_solvent.json\n", + "\t\t\t\t- rbfe_4g_complex_4n_complex.json\n", + "\t\t\t\t- rbfe_4m D_solvent_4q_solvent.json\n", + "\t\t\t\t- rbfe_4h_solvent_4lD_solvent.json\n", + "\t\t\t\t- rbfe_4a_complex_4q_complex.json\n", + "\t\t\t\t- rbfe_4b D_solvent_4e D_solvent.json\n", + "\t\t\t\t- rbfe_4g_complex_4h_complex.json\n", + "\t\t\t\t- rbfe_4m D_solvent_4n_solvent.json\n", + "\t\t\t\t- rbfe_4b D_solvent_4m D_solvent.json\n", + "\t\t\t\t- rbfe_4c_complex_4n_complex.json\n", + "\t\t\t\t- rbfe_4g_solvent_4n_solvent.json\n", + "\t\t\t\t- rbfe_4o_complex_4e D_complex.json\n", + "\t\t\t\t- rbfe_4g_complex_4kU_complex.json\n", + "\t\t\t\t- rbfe_4o_solvent_4e D_solvent.json\n", + "\t\t\t\t- rbfe_4b D_complex_4m D_complex.json\n", + "\t\t\t\t- rbfe_4g_complex_4jS_complex.json\n", + "\t\t\t\t- rbfe_4jS_complex_4i_complex.json\n", + "\t\t\t\t- rbfe_4g_solvent_4d_solvent.json\n", + "\t\t\t\t- rbfe_4g_solvent_4kU_solvent.json\n", + "\t\t\t\t- rbfe_4c_solvent_4n_solvent.json\n", + "\t\t\t\t- rbfe_4g_solvent_4h_solvent.json\n", + "\t\t\t\t- rbfe_4m D_complex_4n_complex.json\n", + "\t\t\t\t- rbfe_4kU_solvent_4r U_solvent.json\n", + "\t\t\t\t- rbfe_4kU_complex_4r U_complex.json\n", + "\t\t\t\t- rbfe_4g_complex_4d_complex.json\n", + "\tDuration: 0:02:17.621433\n", + "\n" + ] + } + ], + "source": [ + "%%bash\n", + "\n", + "openfe plan-rbfe-network -M a2a/ligands_am1bcc.sdf --protein-membrane a2a/complex_equ.pdb -o network_setup/ --n-protocol-repeats 1" + ] + }, + { + "cell_type": "markdown", + "id": "227ad9ef-7528-4e91-aa58-ac77a4c08f68", + "metadata": {}, + "source": [ + "This writes one transformation JSON per alchemical leg into\n", + "`network_setup/transformations/`. The planner automatically uses a\n", + "`MonteCarloMembraneBarostat` for the complex legs and a standard `MonteCarloBarostat`\n", + "for the solvent legs.\n", + "\n", + "Inspect the planned network before launching anything:\n", + "\n", + "```bash\n", + "openfe view-ligand-network network_setup/ligand_network.graphml\n", + "```" + ] + }, + { + "cell_type": "markdown", + "id": "5d2edaf4-2aed-436c-bc5b-fc5cebd5a8f8", + "metadata": {}, + "source": [ + "### Run and gather\n", + "\n", + "Running and analysis are membrane-agnostic and identical to the standard CLI tutorial.\n", + "Locally, one `quickrun` per transformation JSON:\n", + "\n", + "```bash\n", + "for file in network_setup/transformations/*.json; do\n", + " name=$(basename \"$file\" .json)\n", + " openfe quickrun \"$file\" -o \"results/$name.json\" -d \"results/$name\"\n", + "done\n", + "```\n", + "\n", + "then extract the results into a table:\n", + "\n", + "```bash\n", + "openfe gather results/ --report ddg -o ddg_results.tsv\n", + "```\n", + "\n", + "On an HPC system you'd submit one job per JSON instead of looping locally; see the\n", + "[CLI tutorial](https://docs.openfree.energy/en/latest/tutorials/rbfe_cli_tutorial.html)\n", + "for the job-array pattern.\n", + "\n", + "## 5. Going further: the Python API\n", + "\n", + "Everything downstream of the built system is the same whether the input came from\n", + "`packmol-memgen` or Maestro, so rather than duplicate it here, the full Python API route\n", + "is covered in the companion membrane tutorial:\n", + "\n", + "- loading the system as a `ProteinMembraneComponent` and validating it,\n", + "- building the `LigandNetwork` and `AlchemicalNetwork` with `_adaptive_settings`\n", + "\n", + "See [RBFE Calculations of a Protein-Membrane System](https://docs.openfree.energy/en/latest/tutorials/rbfe_membrane_protein.html)." + ] } ], "metadata": { From 76e72ac77ed09f0392674dd3ae652a6c4cf56503 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Fri, 12 Jun 2026 12:22:30 +0200 Subject: [PATCH 3/3] some more edits --- membranes/packmol_memgen_setup.ipynb | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/membranes/packmol_memgen_setup.ipynb b/membranes/packmol_memgen_setup.ipynb index 96480ad..586fcc8 100644 --- a/membranes/packmol_memgen_setup.ipynb +++ b/membranes/packmol_memgen_setup.ipynb @@ -70,7 +70,7 @@ "source": [ "## 1. System preparation with packmol-memgen\n", "\n", - "We use `packmol-memgen` to embed the A2A receptor into a pure POPC bilayer. \n", + "We use `packmol-memgen` to embed the A2A receptor into a POPC bilayer. \n", "The receptor PDB (`a2a/a2a.pdb`) should already be:\n", "- Oriented along the membrane normal (PPM server or OPM database)\n", "- Protonation states assigned\n", @@ -116,7 +116,7 @@ " \"--dist\", \"17\", # minimum distance (Å) from protein to box edge in xy\n", " \"--dist_wat\", \"15\", # water layer thickness (Å) on each side\n", " \"--salt\",\n", - " \"--salt_c\", \"K+\", # physiological cation\n", + " \"--salt_c\", \"K+\", \n", " \"--saltcon\", \"0.15\", # 150 mM KCl\n", " \"--nottrim\", # keep all atoms; don't trim lipids that overlap with protein\n", " \"--overwrite\",\n", @@ -142,12 +142,12 @@ "| `--preoriented` | Skip PPM alignment; the PDB is already membrane-oriented |\n", "| `--dist 17` | ~17 Å padding between protein and periodic box edge in the xy-plane |\n", "| `--dist_wat 15` | Water thickness above/below the bilayer |\n", - "| `--nottrim` | Prevents clipping of lipid tails that partially overlap the protein; important for GPCRs with deep binding pockets |\n", + "| `--nottrim` | Prevents clipping of lipid tails that partially overlap the protein |\n", "| `--charmm` | One residue per lipid instead of split head/tail residues, matching the merged Amber Lipid17 template |\n", "| `--notprotonate` | Skip internal protonation step (we have already handled this) |\n", "\n", "The main output we need is **`bilayer_a2a.pdb`**. \n", - "packmol-memgen also writes a log file containing the box vectors — we will need these shortly." + "`packmol-memgen` also writes a log file containing the box vectors which we will need below." ] }, { @@ -158,7 +158,7 @@ "## 2. Fix common PDB issues and prepare the topology\n", "\n", "### 2a. Parse box dimensions from the log file and patch the CRYST1 record\n", - "packmol-memgen writes box dimensions to the log file but not to the CRYST1 record. Extract the dimensions from the log and patch them in before doing anything else." + "`packmol-memgen` writes box dimensions to the log file but not to the CRYST1 record. We extract the dimensions from the log and save them in the PDB file as CRYST1 record." ] }, { @@ -234,7 +234,7 @@ "\n", "`ATOM 4654 Na NA A 298 -2.406 -0.748 -2.531 1.00 0.00 N`\n", "\n", - "The element column reads N instead of NA, causing OpenMM to misidentify the ion as nitrogen." + "The element column reads N instead of NA, causing OpenMM to misidentify the ion as nitrogen. We will fix this here:" ] }, { @@ -301,8 +301,8 @@ "source": [ "### 2c. Add lipid bond information and prepare the topology\n", "\n", - "packmol-memgen does not write CONECT records for lipid residues, which is a known issue. Lipids are heterogens and are required by the PDB spec to use CONECT records and files that omit them are nonstandard.\n", - "The fix is to load the bond definitions from the Amber lipid17 force field XML before reading the PDB, so that `createStandardBonds()` can apply them. There is one complication: lipid17_merged.xml stores bonds with atomName1/atomName2 attributes, but Topology.loadBondDefinitions() expects from/to attributes. We therefore need to convert the format first. See https://github.com/openmm/openmm/issues/4997#issuecomment-3290668970 for a discussion on that." + "`packmol-memgen` does not write `CONECT` records for lipid residues, which is a known issue. Lipids are heterogens and are required by the PDB spec to use `CONECT` records and files that omit them are nonstandard.\n", + "The fix is to load the bond definitions from the Amber lipid17 force field XML before reading the PDB, so that `createStandardBonds()` can apply them. See https://github.com/openmm/openmm/issues/4997#issuecomment-3290668970 for a discussion on that." ] }, {