From e67a522687bf89e85a731793bedc86181ea9dc53 Mon Sep 17 00:00:00 2001 From: Josh Horton Date: Fri, 18 Oct 2024 13:30:07 +0100 Subject: [PATCH 1/7] using bespokefit notebook --- .../bespoke_parameters_showcase.ipynb | 304 + .../inputs/ligand_network.graphml | 81 + bespokefit_tutorial/inputs/tyk2_protein.pdb | 4997 +++++++++++++++++ 3 files changed, 5382 insertions(+) create mode 100644 bespokefit_tutorial/bespoke_parameters_showcase.ipynb create mode 100755 bespokefit_tutorial/inputs/ligand_network.graphml create mode 100644 bespokefit_tutorial/inputs/tyk2_protein.pdb diff --git a/bespokefit_tutorial/bespoke_parameters_showcase.ipynb b/bespokefit_tutorial/bespoke_parameters_showcase.ipynb new file mode 100644 index 0000000..6385215 --- /dev/null +++ b/bespokefit_tutorial/bespoke_parameters_showcase.ipynb @@ -0,0 +1,304 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# BespokeFit: Using bespoke force field parameters with OpenFE protocols\n", + "\n", + "This tutorial gives a step-by-step guide on the use of OpenFF-BespokeFit generated force field parameters with OpenFE protocols. Here we will focus on relative\n", + "binding free energy (RBFE) calculations, but this strategy can be used with any OpenFE protocol. \n", + "\n", + "Here we will aussme you have succesfully planned your RBFE campaign using OpenFE by following the [showcase](http://try.openfree.energy/) or [RBFE tutorial](https://docs.openfree.energy/en/stable/tutorials/rbfe_cli_tutorial.html#rbfe-cli-tutorial) and will be using the `TYK2` test system in this example with the planned network provided for you at `inputs/ligand_network.graphml`. " + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## BespokeFit submission\n", + "\n", + "First we need to build our BespokeFit fitting protocol and submit the ligands for parameterisation. At this point we assume you already have a running bespokefit server which you can interact with using CLI commands such as: `openff-bespoke executor list` which should indicate that the executor can be reached and is ready to take new jobs. If not you can follow the [bespokefit guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/getting-started/quick-start.html#production-fits) to setup the executor. \n", + "\n", + "If you have a prefered BespokeFit workflow you can skip this step and load that." + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "from openff.bespokefit.workflows import BespokeWorkflowFactory\n", + "from openff.qcsubmit.common_structures import QCSpec\n", + "\n", + "\n", + "# create a fast specification built on AIMNET2\n", + "aimnet2 = QCSpec(\n", + " method=\"wb97m-d3\",\n", + " basis=None,\n", + " program=\"aimnet2\",\n", + " spec_description=\"Fast MLQM method using aimnet2.\"\n", + ")\n", + "\n", + "# build the factory using the AIMNET2 specification and set the force field to the newest version of Sage\n", + "bespoke_factory = BespokeWorkflowFactory(default_qc_specs=[aimnet2], initial_force_field=\"openff_unconstrained-2.2.1.offxml\")\n", + "# update the fitting iterations for large molecules with lots of torsions\n", + "bespoke_factory.optimizer.max_iterations = 20\n", + "# save the factory to file for later \n", + "bespoke_factory.to_file(\"aimnet2-bespoke-factory.json\")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Now we need to load our planned network and submit each ligand to the BespokeFit server using our chosen bespoke protocol, we should also keep track of the bespokefit task ID which will make it easy to gather the results later." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from gufe import LigandNetwork, SmallMoleculeComponent, LigandAtomMapping\n", + "from openff.bespokefit.executor import BespokeFitClient\n", + "from openff.bespokefit.executor.executor import Settings\n", + "\n", + "# load our network file\n", + "ligand_network = LigandNetwork.from_graphml(\n", + " open(\"inputs/ligand_network.graphml\", \"r\").read()\n", + ")\n", + "# create the client from environment variables\n", + "client = BespokeFitClient(settings = Settings())\n", + "\n", + "# for each ligand in the network submit the ligand to bespokefit\n", + "name_to_node = {}\n", + "for ligand in ligand_network.nodes:\n", + " bespoke_job = bespoke_factory.optimization_schema_from_molecule(\n", + " molecule=ligand.to_openff(), index=ligand.name\n", + " )\n", + " # submit the job and save the task id\n", + " response = client.submit_optimization(input_schema=bespoke_job)\n", + " # we need to round trip the ligand to add the molprop\n", + " ligand_data = ligand.to_dict()\n", + " ligand_data[\"molprops\"][\"bespokefit_id\"] = response\n", + " new_ligand = SmallMoleculeComponent.from_dict(ligand_data)\n", + " name_to_node[new_ligand.name] = new_ligand\n", + "\n", + "# create a set of new edges using these updated nodes to ensure they are used in the network\n", + "edges = []\n", + "for edge in ligand_network.edges:\n", + " new_edge = LigandAtomMapping(\n", + " componentA=name_to_node[edge.componentA.name],\n", + " componentB=name_to_node[edge.componentB.name],\n", + " componentA_to_componentB=edge.componentA_to_componentB,\n", + " annotations=edge.annotations\n", + " )\n", + " edges.append(new_edge)\n", + "\n", + "# create a new network from the edges and save to file\n", + "new_network = LigandNetwork(edges=edges)\n", + "with open(\"bespoke_ligand_network.graphml\", \"w\") as output:\n", + " output.write(new_network.to_graphml())\n" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Now all we need to do is sit back and wait for the BespokeFit jobs to finish, we can use the code here to load in our ligand network and check the status of the jobs" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import pandas as pd\n", + "bespoke_network = LigandNetwork.from_graphml(\n", + " open(\"bespoke_ligand_network.graphml\", \"r\").read()\n", + ")\n", + "molecule_data = []\n", + "for ligand in bespoke_network.nodes:\n", + " # do we have an easier way to access the molprops?\n", + " ligand_data = ligand.to_dict()\n", + " response = client.get_optimization(optimization_id=ligand_data[\"molprops\"][\"bespokefit_id\"])\n", + " molecule_data.append(\n", + " {\"ligand\": ligand.name, \"status\": response.status, \"stage\": response.stages[0].type}\n", + " )\n", + "print(pd.DataFrame(molecule_data))" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Gathering results\n", + "\n", + "Once the calculations are finished we can use BespokeFit to build a single force field file which contains all of the bespoke parameters for the ligands in this network which we can use with the RBFE protocol." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# build the command to combine all of the bespoke parameters\n", + "command = \"openff-bespoke combine --output tyk2_bespoke_ff.offxml \"\n", + "# extract the ids of the bespokefit jobs for this network\n", + "for ligand in bespoke_network.nodes:\n", + " ligand_data = ligand.to_dict()\n", + " command += f\"--id {ligand_data['molprops']['bespokefit_id']} \"\n", + "print(command)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# run the command to collect all of the results\n", + "import os\n", + "os.system(command)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Running the simulations\n", + "\n", + "We are now ready to build a new set of transformations which can be executed locally using the [OpenFE quickrun CLI](https://docs.openfree.energy/en/stable/tutorials/rbfe_cli_tutorial.html#running-the-simulations). We will be following the [python API tutorial](https://docs.openfree.energy/en/stable/tutorials/rbfe_python_tutorial.html#Creating-a-Protocol) to create the transformations, you should check that documentation for more details on the next steps." + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [], + "source": [ + "# create the OpenFE RBFE protocol using our bespoke force field\n", + "from openfe.protocols.openmm_rfe import RelativeHybridTopologyProtocol\n", + "from openff.toolkit import ForceField\n", + "import openfe\n", + "\n", + "# load the bespokefit force field\n", + "force_field = ForceField(\"tyk2_bespoke_ff.offxml\")\n", + "\n", + "# create the default protocol settings\n", + "settings = RelativeHybridTopologyProtocol.default_settings()\n", + "# add our new force field as a string\n", + "# this avoids the need to move the file around when executing the transformations\n", + "settings.forcefield_settings.small_molecule_forcefield = force_field.to_string()\n", + "\n", + "# create the protocol\n", + "protocol = RelativeHybridTopologyProtocol(settings)\n", + "\n", + "# create the solvent and protein components\n", + "solvent = openfe.SolventComponent()\n", + "protein = openfe.ProteinComponent.from_pdb_file(\"inputs/tyk2_protein.pdb\")\n", + "\n", + "# follow the tutorial to create the AlchemicalNetwork\n", + "transformations = []\n", + "for mapping in ligand_network.edges:\n", + " for leg in ['solvent', 'complex']:\n", + " # use the solvent and protein created above\n", + " sysA_dict = {'ligand': mapping.componentA,\n", + " 'solvent': solvent}\n", + " sysB_dict = {'ligand': mapping.componentB,\n", + " 'solvent': solvent}\n", + "\n", + " if leg == 'complex':\n", + " sysA_dict['protein'] = protein\n", + " sysB_dict['protein'] = protein\n", + "\n", + " # we don't have to name objects, but it can make things (like filenames) more convenient\n", + " sysA = openfe.ChemicalSystem(sysA_dict, name=f\"{mapping.componentA.name}_{leg}\")\n", + " sysB = openfe.ChemicalSystem(sysB_dict, name=f\"{mapping.componentB.name}_{leg}\")\n", + "\n", + " prefix = \"easy_rbfe_\" # prefix is only to exactly reproduce CLI\n", + "\n", + " transformation = openfe.Transformation(\n", + " stateA=sysA,\n", + " stateB=sysB,\n", + " mapping={'ligand': mapping},\n", + " protocol=protocol, # use protocol created above\n", + " name=f\"{prefix}{sysA.name}_{sysB.name}\"\n", + " )\n", + " transformations.append(transformation)\n", + "\n", + "network = openfe.AlchemicalNetwork(transformations)\n" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We can now write out each of the transformations to disk for independent execution: " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import pathlib\n", + "# first we create the directory\n", + "transformation_dir = pathlib.Path(\"transformations\")\n", + "transformation_dir.mkdir(exist_ok=True)\n", + "\n", + "# then we write out each transformation\n", + "for transformation in network.edges:\n", + " transformation.dump(transformation_dir / f\"{transformation.name}.json\")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Recap\n", + "\n", + "So to recap the workflow can be reduced to the following steps:\n", + "- Plan the RBFE network\n", + "- Submit each of the ligands in the network for processing by BespokeFit\n", + "- Create a single SMIRNOFF style force field with all of the bespoke parameters for the network using the BespokeFit `combine` CLI\n", + "- Store the force field as a string in the OpenFE protocol under the `settings.forcefield_settings.small_molecule_forcefield` field\n", + "- Use these settings to create the protcol and create the AlchemicalNetwork following the normal steps\n", + "\n", + "Hopefully its clear that this strategy can be applied to any bespoke parameters you wish to add to the force field not just those from BespokeFit, simply edit your base SMIRNOFF style force field using the [OpenFF-Toolkit](https://docs.openforcefield.org/en/latest/examples/openforcefield/openff-toolkit/forcefield_modification/forcefield_modification.html#modifying-a-smirnoff-force-field) set it in the protocol and simulate! \n" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "asapdiscovery", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.6" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/bespokefit_tutorial/inputs/ligand_network.graphml b/bespokefit_tutorial/inputs/ligand_network.graphml new file mode 100755 index 0000000..fcef1da --- 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12], [19, 19], [21, 21], [27, 27], [28, 28], [29, 29], [31, 34], [32, 35], [33, 36], [35, 38], [1, 1], [2, 2], [3, 3], [4, 4], [5, 5], [6, 6], [8, 8], [9, 9], [10, 10], [11, 11], [13, 13], [14, 14], [15, 15], [16, 16], [17, 17], [18, 18], [20, 20], [22, 22], [23, 23], [24, 24], [25, 25], [26, 26], [30, 30], [34, 37]] + + + [[0, 0], [7, 7], [12, 12], [19, 19], [21, 21], [27, 27], [28, 28], [29, 29], [31, 34], [32, 35], [33, 36], [35, 38], [1, 1], [2, 2], [3, 3], [4, 4], [5, 5], [6, 6], [8, 8], [9, 9], [10, 10], [11, 11], [13, 13], [14, 14], [15, 15], [16, 16], [17, 17], [18, 18], [20, 20], [22, 22], [23, 23], [24, 24], [25, 25], [26, 26], [30, 30], [34, 37]] + + + [[0, 0], [7, 7], [12, 12], [19, 19], [21, 21], [27, 29], [28, 30], [29, 27], [30, 28], [31, 31], [32, 32], [33, 33], [35, 35], [1, 1], [2, 2], [3, 3], [4, 4], [5, 5], [6, 6], [8, 8], [9, 9], [10, 10], [11, 11], [13, 13], [14, 14], [15, 15], [16, 16], [17, 17], [18, 18], [20, 20], [22, 22], [23, 23], [24, 24], [25, 26], [26, 25], [34, 34]] + + + \ No newline at end of file diff --git a/bespokefit_tutorial/inputs/tyk2_protein.pdb b/bespokefit_tutorial/inputs/tyk2_protein.pdb new file mode 100644 index 0000000..cc91d43 --- /dev/null +++ b/bespokefit_tutorial/inputs/tyk2_protein.pdb @@ -0,0 +1,4997 @@ +HEADER TRANSFERASE/TRANSFERASE INHIBITOR 08-AUG-12 4GIH +TITLE TYK2 (JH1) IN COMPLEX WITH +TITLE 2 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL) +TITLE 3 AMINO]PYRIDIN-4-YL}BENZAMIDE +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 2.00 ANGSTROMS +REMARK 3 R VALUE : 0.188000 +REMARK 3 FREE R VALUE : 0.217000 +REMARK 4 4GIH COMPLIES WITH FORMAT V. 3.30, +REMARK 200 TEMPERATURE (KELVIN) : 173.00 +REMARK 200 PH : 6.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +SEQRES 1 A 290 ACE THR VAL PHE HIS LYS ARG TYR LEU LYS LYS ILE ARG +SEQRES 2 A 290 ASP LEU GLY GLU GLY HIS PHE GLY LYS VAL SER LEU TYR +SEQRES 3 A 290 CYS TYR ASP PRO THR ASN ASP GLY THR GLY GLU MET VAL +SEQRES 4 A 290 ALA VAL LYS ALA LEU LYS ALA ASP ALA GLY PRO GLN HIS +SEQRES 5 A 290 ARG SER GLY TRP LYS GLN GLU ILE ASP ILE LEU ARG THR +SEQRES 6 A 290 LEU TYR HIS GLU HIS ILE ILE LYS TYR LYS GLY CYS CYS +SEQRES 7 A 290 GLU ASP ALA GLY ALA ALA SER LEU GLN LEU VAL MET GLU +SEQRES 8 A 290 TYR VAL PRO LEU GLY SER LEU ARG ASP TYR LEU PRO ARG +SEQRES 9 A 290 HIS SER ILE GLY LEU ALA GLN LEU LEU LEU PHE ALA GLN +SEQRES 10 A 290 GLN ILE CYS GLU GLY MET ALA TYR LEU HIS ALA GLN HIS +SEQRES 11 A 290 TYR ILE HIS ARG ASN LEU ALA ALA ARG ASN VAL LEU LEU +SEQRES 12 A 290 ASP ASN ASP ARG LEU VAL LYS ILE GLY ASP PHE GLY LEU +SEQRES 13 A 290 ALA LYS ALA VAL PRO GLU GLY HIS GLU TYR TYR ARG VAL +SEQRES 14 A 290 ARG GLU ASP GLY ASP SER PRO VAL PHE TRP TYR ALA PRO +SEQRES 15 A 290 GLU CYS LEU LYS GLU TYR LYS PHE TYR TYR ALA SER ASP +SEQRES 16 A 290 VAL TRP SER PHE GLY VAL THR LEU TYR GLU LEU LEU THR +SEQRES 17 A 290 HIS CYS ASP SER SER GLN SER PRO PRO THR LYS PHE LEU +SEQRES 18 A 290 GLU LEU ILE GLY ILE ALA GLN GLY GLN MET THR VAL LEU +SEQRES 19 A 290 ARG LEU THR GLU LEU LEU GLU ARG GLY GLU ARG LEU PRO +SEQRES 20 A 290 ARG PRO ASP LYS CYS PRO ALA GLU VAL TYR HIS LEU MET +SEQRES 21 A 290 LYS ASN CYS TRP GLU THR GLU ALA SER PHE ARG PRO THR +SEQRES 22 A 290 PHE GLU ASN LEU ILE PRO ILE LEU LYS THR VAL HIS GLU +SEQRES 23 A 290 LYS TYR ARG NME +FORMUL 2 HOH *2(H2 0) +HELIX 1 1 HIS A 940 HIS A 940 1 +HELIX 2 2 ARG A 941 ARG A 941 1 +HELIX 3 3 SER A 942 SER A 942 1 +HELIX 4 4 GLY A 943 GLY A 943 1 +HELIX 5 5 TRP A 944 TRP A 944 1 +HELIX 6 6 LYS A 945 LYS A 945 1 +HELIX 7 7 GLN A 946 GLN A 946 1 +HELIX 8 8 GLU A 947 GLU A 947 1 +HELIX 9 9 ILE A 948 ILE A 948 1 +HELIX 10 10 ASP A 949 ASP A 949 1 +HELIX 11 11 ILE A 950 ILE A 950 1 +HELIX 12 12 LEU A 951 LEU A 951 1 +HELIX 13 13 ARG A 952 ARG A 952 1 +HELIX 14 14 THR A 953 THR A 953 1 +HELIX 15 15 LEU A 986 LEU A 986 1 +HELIX 16 16 ARG A 987 ARG A 987 1 +HELIX 17 17 ASP A 988 ASP A 988 1 +HELIX 18 18 TYR A 989 TYR A 989 1 +HELIX 19 19 LEU A 997 LEU A 997 1 +HELIX 20 20 ALA A 998 ALA A 998 1 +HELIX 21 21 GLN A 999 GLN A 999 1 +HELIX 22 22 LEU A 1000 LEU A 1000 1 +HELIX 23 23 LEU A 1001 LEU A 1001 1 +HELIX 24 24 LEU A 1002 LEU A 1002 1 +HELIX 25 25 PHE A 1003 PHE A 1003 1 +HELIX 26 26 ALA A 1004 ALA A 1004 1 +HELIX 27 27 GLN A 1005 GLN A 1005 1 +HELIX 28 28 GLN A 1006 GLN A 1006 1 +HELIX 29 29 ILE A 1007 ILE A 1007 1 +HELIX 30 30 CYS A 1008 CYS A 1008 1 +HELIX 31 31 GLU A 1009 GLU A 1009 1 +HELIX 32 32 GLY A 1010 GLY A 1010 1 +HELIX 33 33 MET A 1011 MET A 1011 1 +HELIX 34 34 ALA A 1012 ALA A 1012 1 +HELIX 35 35 TYR A 1013 TYR A 1013 1 +HELIX 36 36 LEU A 1014 LEU A 1014 1 +HELIX 37 37 HIS A 1015 HIS A 1015 1 +HELIX 38 38 ALA A 1016 ALA A 1016 1 +HELIX 39 39 TYR A 1080 TYR A 1080 1 +HELIX 40 40 ALA A 1081 ALA A 1081 1 +HELIX 41 41 SER A 1082 SER A 1082 1 +HELIX 42 42 ASP A 1083 ASP A 1083 1 +HELIX 43 43 VAL A 1084 VAL A 1084 1 +HELIX 44 44 TRP A 1085 TRP A 1085 1 +HELIX 45 45 SER A 1086 SER A 1086 1 +HELIX 46 46 PHE A 1087 PHE A 1087 1 +HELIX 47 47 GLY A 1088 GLY A 1088 1 +HELIX 48 48 VAL A 1089 VAL A 1089 1 +HELIX 49 49 THR A 1090 THR A 1090 1 +HELIX 50 50 LEU A 1091 LEU A 1091 1 +HELIX 51 51 TYR A 1092 TYR A 1092 1 +HELIX 52 52 GLU A 1093 GLU A 1093 1 +HELIX 53 53 LEU A 1094 LEU A 1094 1 +HELIX 54 54 LEU A 1095 LEU A 1095 1 +HELIX 55 55 LYS A 1107 LYS A 1107 1 +HELIX 56 56 PHE A 1108 PHE A 1108 1 +HELIX 57 57 LEU A 1109 LEU A 1109 1 +HELIX 58 58 GLU A 1110 GLU A 1110 1 +HELIX 59 59 LEU A 1111 LEU A 1111 1 +HELIX 60 60 ILE A 1112 ILE A 1112 1 +HELIX 61 61 THR A 1120 THR A 1120 1 +HELIX 62 62 VAL A 1121 VAL A 1121 1 +HELIX 63 63 LEU A 1122 LEU A 1122 1 +HELIX 64 64 ARG A 1123 ARG A 1123 1 +HELIX 65 65 LEU A 1124 LEU A 1124 1 +HELIX 66 66 THR A 1125 THR A 1125 1 +HELIX 67 67 GLU A 1126 GLU A 1126 1 +HELIX 68 68 LEU A 1127 LEU A 1127 1 +HELIX 69 69 LEU A 1128 LEU A 1128 1 +HELIX 70 70 GLU A 1129 GLU A 1129 1 +HELIX 71 71 GLU A 1143 GLU A 1143 1 +HELIX 72 72 VAL A 1144 VAL A 1144 1 +HELIX 73 73 TYR A 1145 TYR A 1145 1 +HELIX 74 74 HIS A 1146 HIS A 1146 1 +HELIX 75 75 LEU A 1147 LEU A 1147 1 +HELIX 76 76 MET A 1148 MET A 1148 1 +HELIX 77 77 LYS A 1149 LYS A 1149 1 +HELIX 78 78 ASN A 1150 ASN A 1150 1 +HELIX 79 79 CYS A 1151 CYS A 1151 1 +HELIX 80 80 PHE A 1162 PHE A 1162 1 +HELIX 81 81 GLU A 1163 GLU A 1163 1 +HELIX 82 82 ASN A 1164 ASN A 1164 1 +HELIX 83 83 LEU A 1165 LEU A 1165 1 +HELIX 84 84 ILE A 1166 ILE A 1166 1 +HELIX 85 85 PRO A 1167 PRO A 1167 1 +HELIX 86 86 ILE A 1168 ILE A 1168 1 +HELIX 87 87 LEU A 1169 LEU A 1169 1 +HELIX 88 88 LYS A 1170 LYS A 1170 1 +HELIX 89 89 THR A 1171 THR A 1171 1 +HELIX 90 90 VAL A 1172 VAL A 1172 1 +HELIX 91 91 HIS A 1173 HIS A 1173 1 +HELIX 92 92 GLU A 1174 GLU A 1174 1 +HELIX 93 93 LYS A 1175 LYS A 1175 1 +HELIX 94 94 TYR A 1176 TYR A 1176 1 +TURN 1 1 THR A 890 THR A 890 +TURN 2 2 VAL A 891 VAL A 891 +TURN 3 3 HIS A 893 HIS A 893 +TURN 4 4 LYS A 894 LYS A 894 +TURN 5 5 ARG A 895 ARG A 895 +TURN 6 6 TYR A 896 TYR A 896 +TURN 7 7 GLY A 906 GLY A 906 +TURN 8 8 HIS A 907 HIS A 907 +TURN 9 9 PHE A 908 PHE A 908 +TURN 10 10 GLY A 909 GLY A 909 +TURN 11 11 ASP A 917 ASP A 917 +TURN 12 12 PRO A 918 PRO A 918 +TURN 13 13 THR A 919 THR A 919 +TURN 14 14 ASN A 920 ASN A 920 +TURN 15 15 ASP A 921 ASP A 921 +TURN 16 16 GLY A 922 GLY A 922 +TURN 17 17 THR A 923 THR A 923 +TURN 18 18 GLY A 924 GLY A 924 +TURN 19 19 ALA A 931 ALA A 931 +TURN 20 20 LEU A 932 LEU A 932 +TURN 21 21 LYS A 933 LYS A 933 +TURN 22 22 ALA A 934 ALA A 934 +TURN 23 23 ASP A 935 ASP A 935 +TURN 24 24 ALA A 936 ALA A 936 +TURN 25 25 GLY A 937 GLY A 937 +TURN 26 26 PRO A 938 PRO A 938 +TURN 27 27 GLN A 939 GLN A 939 +TURN 28 28 LEU A 954 LEU A 954 +TURN 29 29 TYR A 955 TYR A 955 +TURN 30 30 HIS A 956 HIS A 956 +TURN 31 31 GLU A 957 GLU A 957 +TURN 32 32 HIS A 958 HIS A 958 +TURN 33 33 ILE A 959 ILE A 959 +TURN 34 34 ILE A 960 ILE A 960 +TURN 35 35 LYS A 961 LYS A 961 +TURN 36 36 ALA A 969 ALA A 969 +TURN 37 37 GLY A 970 GLY A 970 +TURN 38 38 ALA A 971 ALA A 971 +TURN 39 39 ALA A 972 ALA A 972 +TURN 40 40 TYR A 980 TYR A 980 +TURN 41 41 VAL A 981 VAL A 981 +TURN 42 42 PRO A 982 PRO A 982 +TURN 43 43 LEU A 983 LEU A 983 +TURN 44 44 LEU A 990 LEU A 990 +TURN 45 45 PRO A 991 PRO A 991 +TURN 46 46 ARG A 992 ARG A 992 +TURN 47 47 HIS A 993 HIS A 993 +TURN 48 48 SER A 994 SER A 994 +TURN 49 49 ILE A 995 ILE A 995 +TURN 50 50 GLY A 996 GLY A 996 +TURN 51 51 GLN A1017 GLN A1017 +TURN 52 52 HIS A1018 HIS A1018 +TURN 53 53 HIS A1021 HIS A1021 +TURN 54 54 ARG A1022 ARG A1022 +TURN 55 55 ASN A1023 ASN A1023 +TURN 56 56 LEU A1024 LEU A1024 +TURN 57 57 ALA A1025 ALA A1025 +TURN 58 58 ALA A1026 ALA A1026 +TURN 59 59 ARG A1027 ARG A1027 +TURN 60 60 ASN A1028 ASN A1028 +TURN 61 61 ASP A1034 ASP A1034 +TURN 62 62 ARG A1035 ARG A1035 +TURN 63 63 GLY A1040 GLY A1040 +TURN 64 64 ASP A1041 ASP A1041 +TURN 65 65 PHE A1042 PHE A1042 +TURN 66 66 GLY A1043 GLY A1043 +TURN 67 67 LEU A1044 LEU A1044 +TURN 68 68 ALA A1045 ALA A1045 +TURN 69 69 VAL A1048 VAL A1048 +TURN 70 70 PRO A1049 PRO A1049 +TURN 71 71 GLU A1050 GLU A1050 +TURN 72 72 GLY A1051 GLY A1051 +TURN 73 73 HIS A1052 HIS A1052 +TURN 74 74 GLU A1053 GLU A1053 +TURN 75 75 VAL A1057 VAL A1057 +TURN 76 76 ARG A1058 ARG A1058 +TURN 77 77 GLU A1059 GLU A1059 +TURN 78 78 ASP A1060 ASP A1060 +TURN 79 79 GLY A1061 GLY A1061 +TURN 80 80 ASP A1062 ASP A1062 +TURN 81 81 SER A1063 SER A1063 +TURN 82 82 PRO A1064 PRO A1064 +TURN 83 83 VAL A1065 VAL A1065 +TURN 84 84 PHE A1066 PHE A1066 +TURN 85 85 TRP A1067 TRP A1067 +TURN 86 86 TYR A1068 TYR A1068 +TURN 87 87 ALA A1069 ALA A1069 +TURN 88 88 PRO A1070 PRO A1070 +TURN 89 89 GLU A1071 GLU A1071 +TURN 90 90 CYS A1072 CYS A1072 +TURN 91 91 LEU A1073 LEU A1073 +TURN 92 92 LYS A1074 LYS A1074 +TURN 93 93 GLU A1075 GLU A1075 +TURN 94 94 TYR A1076 TYR A1076 +TURN 95 95 THR A1096 THR A1096 +TURN 96 96 HIS A1097 HIS A1097 +TURN 97 97 CYS A1098 CYS A1098 +TURN 98 98 ASP A1099 ASP A1099 +TURN 99 99 SER A1100 SER A1100 +TURN 100 100 SER A1101 SER A1101 +TURN 101 101 GLN A1102 GLN A1102 +TURN 102 102 SER A1103 SER A1103 +TURN 103 103 PRO A1104 PRO A1104 +TURN 104 104 PRO A1105 PRO A1105 +TURN 105 105 THR A1106 THR A1106 +TURN 106 106 GLY A1113 GLY A1113 +TURN 107 107 ILE A1114 ILE A1114 +TURN 108 108 ALA A1115 ALA A1115 +TURN 109 109 GLN A1116 GLN A1116 +TURN 110 110 GLY A1117 GLY A1117 +TURN 111 111 GLN A1118 GLN A1118 +TURN 112 112 MET A1119 MET A1119 +TURN 113 113 ARG A1130 ARG A1130 +TURN 114 114 GLY A1131 GLY A1131 +TURN 115 115 GLU A1132 GLU A1132 +TURN 116 116 ARG A1133 ARG A1133 +TURN 117 117 LEU A1134 LEU A1134 +TURN 118 118 PRO A1135 PRO A1135 +TURN 119 119 ARG A1136 ARG A1136 +TURN 120 120 PRO A1137 PRO A1137 +TURN 121 121 ASP A1138 ASP A1138 +TURN 122 122 LYS A1139 LYS A1139 +TURN 123 123 CYS A1140 CYS A1140 +TURN 124 124 PRO A1141 PRO A1141 +TURN 125 125 ALA A1142 ALA A1142 +TURN 126 126 TRP A1152 TRP A1152 +TURN 127 127 GLU A1153 GLU A1153 +TURN 128 128 THR A1154 THR A1154 +TURN 129 129 GLU A1155 GLU A1155 +TURN 130 130 ALA A1156 ALA A1156 +TURN 131 131 SER A1157 SER A1157 +TURN 132 132 PHE A1158 PHE A1158 +TURN 133 133 ARG A1159 ARG A1159 +TURN 134 134 PRO A1160 PRO A1160 +TURN 135 135 THR A1161 THR A1161 +TURN 136 136 ARG A1177 ARG A1177 +SHEET 1 1 1 PHE A 892 PHE A 892 0 +SHEET 1 2 1 LEU A 897 LEU A 897 0 +SHEET 1 3 1 LYS A 898 LYS A 898 0 +SHEET 1 4 1 LYS A 899 LYS A 899 0 +SHEET 1 5 1 ILE A 900 ILE A 900 0 +SHEET 1 6 1 ARG A 901 ARG A 901 0 +SHEET 1 7 1 ASP A 902 ASP A 902 0 +SHEET 1 8 1 LEU A 903 LEU A 903 0 +SHEET 1 9 1 GLY A 904 GLY A 904 0 +SHEET 1 10 1 GLU A 905 GLU A 905 0 +SHEET 1 11 1 LYS A 910 LYS A 910 0 +SHEET 1 12 1 VAL A 911 VAL A 911 0 +SHEET 1 13 1 SER A 912 SER A 912 0 +SHEET 1 14 1 LEU A 913 LEU A 913 0 +SHEET 1 15 1 TYR A 914 TYR A 914 0 +SHEET 1 16 1 CYS A 915 CYS A 915 0 +SHEET 1 17 1 TYR A 916 TYR A 916 0 +SHEET 1 18 1 GLU A 925 GLU A 925 0 +SHEET 1 19 1 MET A 926 MET A 926 0 +SHEET 1 20 1 VAL A 927 VAL A 927 0 +SHEET 1 21 1 ALA A 928 ALA A 928 0 +SHEET 1 22 1 VAL A 929 VAL A 929 0 +SHEET 1 23 1 LYS A 930 LYS A 930 0 +SHEET 1 24 1 TYR A 962 TYR A 962 0 +SHEET 1 25 1 LYS A 963 LYS A 963 0 +SHEET 1 26 1 GLY A 964 GLY A 964 0 +SHEET 1 27 1 CYS A 965 CYS A 965 0 +SHEET 1 28 1 CYS A 966 CYS A 966 0 +SHEET 1 29 1 GLU A 967 GLU A 967 0 +SHEET 1 30 1 ASP A 968 ASP A 968 0 +SHEET 1 31 1 SER A 973 SER A 973 0 +SHEET 1 32 1 LEU A 974 LEU A 974 0 +SHEET 1 33 1 GLN A 975 GLN A 975 0 +SHEET 1 34 1 LEU A 976 LEU A 976 0 +SHEET 1 35 1 VAL A 977 VAL A 977 0 +SHEET 1 36 1 MET A 978 MET A 978 0 +SHEET 1 37 1 GLU A 979 GLU A 979 0 +SHEET 1 38 1 GLY A 984 GLY A 984 0 +SHEET 1 39 1 SER A 985 SER A 985 0 +SHEET 1 40 1 TYR A1019 TYR A1019 0 +SHEET 1 41 1 ILE A1020 ILE A1020 0 +SHEET 1 42 1 VAL A1029 VAL A1029 0 +SHEET 1 43 1 LEU A1030 LEU A1030 0 +SHEET 1 44 1 LEU A1031 LEU A1031 0 +SHEET 1 45 1 ASP A1032 ASP A1032 0 +SHEET 1 46 1 ASN A1033 ASN A1033 0 +SHEET 1 47 1 LEU A1036 LEU A1036 0 +SHEET 1 48 1 VAL A1037 VAL A1037 0 +SHEET 1 49 1 LYS A1038 LYS A1038 0 +SHEET 1 50 1 ILE A1039 ILE A1039 0 +SHEET 1 51 1 LYS A1046 LYS A1046 0 +SHEET 1 52 1 ALA A1047 ALA A1047 0 +SHEET 1 53 1 TYR A1054 TYR A1054 0 +SHEET 1 54 1 TYR A1055 TYR A1055 0 +SHEET 1 55 1 ARG A1056 ARG A1056 0 +SHEET 1 56 1 LYS A1077 LYS A1077 0 +SHEET 1 57 1 PHE A1078 PHE A1078 0 +SHEET 1 58 1 TYR A1079 TYR A1079 0 +CRYST1 36.165 74.378 105.855 90.00 90.00 90.00 P 21 21 21 4 +HETATM 1 CH3 ACE A 889 -15.732 -12.861 4.218 1.00 0.00 C +HETATM 2 C ACE A 889 -15.276 -14.194 3.635 1.00 0.00 C +HETATM 3 O ACE A 889 -14.654 -14.989 4.340 1.00 0.00 O +HETATM 4 H1 ACE A 889 -16.009 -12.980 5.266 1.00 0.00 H +HETATM 5 H2 ACE A 889 -14.926 -12.130 4.156 1.00 0.00 H +HETATM 6 H3 ACE A 889 -16.597 -12.470 3.681 1.00 0.00 H +ATOM 7 N THR A 890 -15.597 -14.428 2.352 1.00 62.43 N +ATOM 8 CA THR A 890 -15.253 -15.635 1.596 1.00 60.76 C +ATOM 9 C THR A 890 -13.728 -15.808 1.437 1.00 61.63 C +ATOM 10 O THR A 890 -13.057 -14.866 1.010 1.00 59.62 O +ATOM 11 CB THR A 890 -15.877 -15.599 0.174 1.00 68.55 C +ATOM 12 OG1 THR A 890 -17.274 -15.403 0.277 1.00 68.98 O +ATOM 13 CG2 THR A 890 -15.641 -16.864 -0.673 1.00 67.10 C +ATOM 14 H THR A 890 -16.130 -13.740 1.841 1.00 62.43 H +ATOM 15 HA THR A 890 -15.657 -16.493 2.137 1.00 60.76 H +ATOM 16 HB THR A 890 -15.485 -14.740 -0.372 1.00 68.55 H +ATOM 17 HG1 THR A 890 -17.659 -15.483 -0.599 1.00 68.98 H +ATOM 18 HG21 THR A 890 -16.174 -16.812 -1.622 1.00 67.10 H +ATOM 19 HG22 THR A 890 -14.586 -17.005 -0.908 1.00 67.10 H +ATOM 20 HG23 THR A 890 -15.985 -17.757 -0.150 1.00 67.10 H +ATOM 21 N VAL A 891 -13.227 -17.004 1.791 1.00 57.37 N +ATOM 22 CA VAL A 891 -11.803 -17.336 1.789 1.00 55.39 C +ATOM 23 C VAL A 891 -11.483 -18.438 0.759 1.00 56.21 C +ATOM 24 O VAL A 891 -12.251 -19.388 0.600 1.00 57.24 O +ATOM 25 CB VAL A 891 -11.320 -17.760 3.208 1.00 60.85 C +ATOM 26 CG1 VAL A 891 -11.950 -19.062 3.744 1.00 62.96 C +ATOM 27 CG2 VAL A 891 -9.783 -17.836 3.315 1.00 59.88 C +ATOM 28 H VAL A 891 -13.848 -17.732 2.114 1.00 57.37 H +ATOM 29 HA VAL A 891 -11.234 -16.448 1.522 1.00 55.39 H +ATOM 30 HB VAL A 891 -11.633 -16.964 3.886 1.00 60.85 H +ATOM 31 HG11 VAL A 891 -11.669 -19.228 4.784 1.00 62.96 H +ATOM 32 HG12 VAL A 891 -13.039 -19.023 3.705 1.00 62.96 H +ATOM 33 HG13 VAL A 891 -11.625 -19.938 3.181 1.00 62.96 H +ATOM 34 HG21 VAL A 891 -9.471 -17.998 4.347 1.00 59.88 H +ATOM 35 HG22 VAL A 891 -9.371 -18.653 2.722 1.00 59.88 H +ATOM 36 HG23 VAL A 891 -9.317 -16.911 2.976 1.00 59.88 H +ATOM 37 N PHE A 892 -10.333 -18.266 0.092 1.00 49.19 N +ATOM 38 CA PHE A 892 -9.737 -19.177 -0.882 1.00 47.07 C +ATOM 39 C PHE A 892 -8.380 -19.651 -0.339 1.00 52.74 C +ATOM 40 O PHE A 892 -7.608 -18.823 0.145 1.00 53.11 O +ATOM 41 CB PHE A 892 -9.548 -18.421 -2.218 1.00 45.10 C +ATOM 42 CG PHE A 892 -10.811 -18.198 -3.035 1.00 44.18 C +ATOM 43 CD1 PHE A 892 -11.105 -19.046 -4.121 1.00 44.87 C +ATOM 44 CD2 PHE A 892 -11.759 -17.226 -2.652 1.00 45.07 C +ATOM 45 CE1 PHE A 892 -12.296 -18.906 -4.820 1.00 45.27 C +ATOM 46 CE2 PHE A 892 -12.948 -17.107 -3.359 1.00 46.87 C +ATOM 47 CZ PHE A 892 -13.217 -17.942 -4.436 1.00 44.38 C +ATOM 48 H PHE A 892 -9.787 -17.437 0.287 1.00 49.19 H +ATOM 49 HA PHE A 892 -10.372 -20.049 -1.045 1.00 47.07 H +ATOM 50 HB3 PHE A 892 -8.823 -18.940 -2.848 1.00 45.10 H +ATOM 51 HB2 PHE A 892 -9.118 -17.442 -2.013 1.00 45.10 H +ATOM 52 HD1 PHE A 892 -10.397 -19.800 -4.420 1.00 44.87 H +ATOM 53 HD2 PHE A 892 -11.571 -16.579 -1.808 1.00 45.07 H +ATOM 54 HE1 PHE A 892 -12.510 -19.556 -5.656 1.00 45.27 H +ATOM 55 HE2 PHE A 892 -13.676 -16.372 -3.060 1.00 46.87 H +ATOM 56 HZ PHE A 892 -14.150 -17.846 -4.972 1.00 44.38 H +ATOM 57 N HIS A 893 -8.098 -20.960 -0.436 1.00 50.80 N +ATOM 58 CA HIS A 893 -6.830 -21.547 0.015 1.00 51.86 C +ATOM 59 C HIS A 893 -5.856 -21.663 -1.167 1.00 53.50 C +ATOM 60 O HIS A 893 -6.231 -22.207 -2.207 1.00 52.26 O +ATOM 61 CB HIS A 893 -7.080 -22.919 0.673 1.00 55.68 C +ATOM 62 CG HIS A 893 -8.193 -22.952 1.693 1.00 61.81 C +ATOM 63 ND1 HIS A 893 -9.449 -23.503 1.418 1.00 65.50 N +ATOM 64 CD2 HIS A 893 -8.186 -22.487 2.991 1.00 65.19 C +ATOM 65 CE1 HIS A 893 -10.146 -23.337 2.535 1.00 67.02 C +ATOM 66 NE2 HIS A 893 -9.446 -22.742 3.502 1.00 67.16 N +ATOM 67 H HIS A 893 -8.771 -21.595 -0.841 1.00 50.80 H +ATOM 68 HA HIS A 893 -6.384 -20.905 0.779 1.00 51.86 H +ATOM 69 HB3 HIS A 893 -6.171 -23.240 1.179 1.00 55.68 H +ATOM 70 HB2 HIS A 893 -7.293 -23.672 -0.086 1.00 55.68 H +ATOM 71 HD2 HIS A 893 -7.414 -22.001 3.570 1.00 65.19 H +ATOM 72 HE1 HIS A 893 -11.172 -23.653 2.649 1.00 67.02 H +ATOM 73 HE2 HIS A 893 -9.778 -22.515 4.429 1.00 67.16 H +ATOM 74 N LYS A 894 -4.617 -21.164 -0.991 1.00 50.22 N +ATOM 75 CA LYS A 894 -3.605 -21.102 -2.056 1.00 49.02 C +ATOM 76 C LYS A 894 -3.096 -22.481 -2.531 1.00 53.09 C +ATOM 77 O LYS A 894 -2.652 -22.592 -3.673 1.00 51.68 O +ATOM 78 CB LYS A 894 -2.446 -20.167 -1.639 1.00 52.12 C +ATOM 79 CG LYS A 894 -1.602 -19.700 -2.842 1.00 67.25 C +ATOM 80 CD LYS A 894 -0.572 -18.609 -2.519 1.00 79.06 C +ATOM 81 CE LYS A 894 0.104 -18.102 -3.806 1.00 86.18 C +ATOM 82 NZ LYS A 894 1.179 -17.133 -3.536 1.00 95.28 N1+ +ATOM 83 H LYS A 894 -4.369 -20.732 -0.112 1.00 50.22 H +ATOM 84 HA LYS A 894 -4.098 -20.647 -2.917 1.00 49.02 H +ATOM 85 HB3 LYS A 894 -1.817 -20.640 -0.883 1.00 52.12 H +ATOM 86 HB2 LYS A 894 -2.858 -19.278 -1.165 1.00 52.12 H +ATOM 87 HG3 LYS A 894 -2.270 -19.333 -3.622 1.00 67.25 H +ATOM 88 HG2 LYS A 894 -1.073 -20.550 -3.274 1.00 67.25 H +ATOM 89 HD3 LYS A 894 0.174 -19.011 -1.832 1.00 79.06 H +ATOM 90 HD2 LYS A 894 -1.059 -17.784 -1.996 1.00 79.06 H +ATOM 91 HE3 LYS A 894 -0.634 -17.630 -4.458 1.00 86.18 H +ATOM 92 HE2 LYS A 894 0.533 -18.936 -4.361 1.00 86.18 H +ATOM 93 HZ1 LYS A 894 1.904 -17.574 -2.991 1.00 95.28 H +ATOM 94 HZ2 LYS A 894 1.567 -16.797 -4.405 1.00 95.28 H +ATOM 95 HZ3 LYS A 894 0.817 -16.347 -3.008 1.00 95.28 H +ATOM 96 N ARG A 895 -3.225 -23.513 -1.679 1.00 51.74 N +ATOM 97 CA ARG A 895 -2.945 -24.923 -1.981 1.00 52.94 C +ATOM 98 C ARG A 895 -3.830 -25.521 -3.100 1.00 55.31 C +ATOM 99 O ARG A 895 -3.429 -26.518 -3.700 1.00 55.61 O +ATOM 100 CB ARG A 895 -3.065 -25.740 -0.673 1.00 57.62 C +ATOM 101 CG ARG A 895 -4.465 -25.710 -0.027 1.00 70.70 C +ATOM 102 CD ARG A 895 -4.563 -26.513 1.278 1.00 85.20 C +ATOM 103 NE ARG A 895 -5.852 -26.272 1.954 1.00 97.62 N +ATOM 104 CZ ARG A 895 -6.489 -27.062 2.839 1.00116.87 C +ATOM 105 NH1 ARG A 895 -5.989 -28.241 3.242 1.00109.22 N +ATOM 106 NH2 ARG A 895 -7.664 -26.652 3.334 1.00103.80 N1+ +ATOM 107 H ARG A 895 -3.600 -23.330 -0.759 1.00 51.74 H +ATOM 108 HA ARG A 895 -1.910 -24.981 -2.324 1.00 52.94 H +ATOM 109 HB3 ARG A 895 -2.339 -25.356 0.045 1.00 57.62 H +ATOM 110 HB2 ARG A 895 -2.773 -26.775 -0.861 1.00 57.62 H +ATOM 111 HG3 ARG A 895 -5.144 -26.181 -0.737 1.00 70.70 H +ATOM 112 HG2 ARG A 895 -4.833 -24.694 0.101 1.00 70.70 H +ATOM 113 HD3 ARG A 895 -3.704 -26.359 1.932 1.00 85.20 H +ATOM 114 HD2 ARG A 895 -4.565 -27.568 1.003 1.00 85.20 H +ATOM 115 HE ARG A 895 -6.304 -25.406 1.702 1.00 97.62 H +ATOM 116 HH12 ARG A 895 -6.492 -28.816 3.903 1.00109.22 H +ATOM 117 HH11 ARG A 895 -5.102 -28.562 2.882 1.00109.22 H +ATOM 118 HH22 ARG A 895 -8.172 -27.228 3.989 1.00103.80 H +ATOM 119 HH21 ARG A 895 -8.068 -25.776 3.034 1.00103.80 H +ATOM 120 N TYR A 896 -5.001 -24.914 -3.356 1.00 49.98 N +ATOM 121 CA TYR A 896 -5.957 -25.336 -4.380 1.00 49.28 C +ATOM 122 C TYR A 896 -5.911 -24.458 -5.644 1.00 50.16 C +ATOM 123 O TYR A 896 -6.506 -24.854 -6.645 1.00 48.17 O +ATOM 124 CB TYR A 896 -7.373 -25.345 -3.772 1.00 51.36 C +ATOM 125 CG TYR A 896 -7.594 -26.245 -2.564 1.00 55.87 C +ATOM 126 CD1 TYR A 896 -7.000 -27.525 -2.485 1.00 59.63 C +ATOM 127 CD2 TYR A 896 -8.450 -25.816 -1.527 1.00 57.59 C +ATOM 128 CE1 TYR A 896 -7.271 -28.369 -1.391 1.00 63.33 C +ATOM 129 CE2 TYR A 896 -8.715 -26.657 -0.430 1.00 61.39 C +ATOM 130 CZ TYR A 896 -8.133 -27.937 -0.365 1.00 71.07 C +ATOM 131 OH TYR A 896 -8.409 -28.761 0.686 1.00 74.22 O +ATOM 132 H TYR A 896 -5.265 -24.098 -2.819 1.00 49.98 H +ATOM 133 HA TYR A 896 -5.725 -26.346 -4.716 1.00 49.28 H +ATOM 134 HB3 TYR A 896 -8.104 -25.636 -4.527 1.00 51.36 H +ATOM 135 HB2 TYR A 896 -7.628 -24.327 -3.483 1.00 51.36 H +ATOM 136 HD1 TYR A 896 -6.355 -27.887 -3.271 1.00 59.63 H +ATOM 137 HD2 TYR A 896 -8.919 -24.844 -1.575 1.00 57.59 H +ATOM 138 HE1 TYR A 896 -6.824 -29.351 -1.350 1.00 63.33 H +ATOM 139 HE2 TYR A 896 -9.378 -26.321 0.355 1.00 61.39 H +ATOM 140 HH TYR A 896 -8.011 -29.630 0.597 1.00 74.22 H +ATOM 141 N LEU A 897 -5.203 -23.315 -5.600 1.00 46.72 N +ATOM 142 CA LEU A 897 -5.006 -22.413 -6.735 1.00 44.74 C +ATOM 143 C LEU A 897 -3.856 -22.916 -7.627 1.00 48.16 C +ATOM 144 O LEU A 897 -2.690 -22.749 -7.267 1.00 48.59 O +ATOM 145 CB LEU A 897 -4.717 -20.985 -6.204 1.00 44.20 C +ATOM 146 CG LEU A 897 -5.926 -20.218 -5.624 1.00 48.88 C +ATOM 147 CD1 LEU A 897 -5.488 -18.975 -4.826 1.00 51.85 C +ATOM 148 CD2 LEU A 897 -6.961 -19.830 -6.699 1.00 47.58 C +ATOM 149 H LEU A 897 -4.713 -23.068 -4.752 1.00 46.72 H +ATOM 150 HA LEU A 897 -5.911 -22.397 -7.341 1.00 44.74 H +ATOM 151 HB3 LEU A 897 -4.298 -20.370 -6.995 1.00 44.20 H +ATOM 152 HB2 LEU A 897 -3.933 -21.049 -5.448 1.00 44.20 H +ATOM 153 HG LEU A 897 -6.408 -20.885 -4.910 1.00 48.88 H +ATOM 154 HD11 LEU A 897 -5.824 -19.063 -3.794 1.00 51.85 H +ATOM 155 HD12 LEU A 897 -4.405 -18.849 -4.811 1.00 51.85 H +ATOM 156 HD13 LEU A 897 -5.912 -18.052 -5.222 1.00 51.85 H +ATOM 157 HD21 LEU A 897 -7.930 -19.630 -6.243 1.00 47.58 H +ATOM 158 HD22 LEU A 897 -6.662 -18.930 -7.236 1.00 47.58 H +ATOM 159 HD23 LEU A 897 -7.112 -20.606 -7.447 1.00 47.58 H +ATOM 160 N LYS A 898 -4.212 -23.500 -8.785 1.00 44.15 N +ATOM 161 CA LYS A 898 -3.281 -23.916 -9.836 1.00 44.11 C +ATOM 162 C LYS A 898 -3.163 -22.788 -10.872 1.00 46.50 C +ATOM 163 O LYS A 898 -4.150 -22.501 -11.547 1.00 45.72 O +ATOM 164 CB LYS A 898 -3.795 -25.205 -10.520 1.00 48.28 C +ATOM 165 CG LYS A 898 -3.567 -26.517 -9.747 1.00 70.59 C +ATOM 166 CD LYS A 898 -4.431 -26.693 -8.488 1.00 82.83 C +ATOM 167 CE LYS A 898 -4.401 -28.143 -7.978 1.00 97.68 C +ATOM 168 NZ LYS A 898 -5.195 -28.319 -6.751 1.00107.26 N1+ +ATOM 169 H LYS A 898 -5.194 -23.613 -9.002 1.00 44.15 H +ATOM 170 HA LYS A 898 -2.295 -24.118 -9.411 1.00 44.11 H +ATOM 171 HB3 LYS A 898 -3.260 -25.323 -11.463 1.00 48.28 H +ATOM 172 HB2 LYS A 898 -4.846 -25.106 -10.796 1.00 48.28 H +ATOM 173 HG3 LYS A 898 -2.514 -26.604 -9.479 1.00 70.59 H +ATOM 174 HG2 LYS A 898 -3.768 -27.344 -10.428 1.00 70.59 H +ATOM 175 HD3 LYS A 898 -5.455 -26.383 -8.703 1.00 82.83 H +ATOM 176 HD2 LYS A 898 -4.062 -26.029 -7.706 1.00 82.83 H +ATOM 177 HE3 LYS A 898 -3.375 -28.449 -7.772 1.00 97.68 H +ATOM 178 HE2 LYS A 898 -4.793 -28.817 -8.740 1.00 97.68 H +ATOM 179 HZ1 LYS A 898 -4.831 -27.721 -6.023 1.00107.26 H +ATOM 180 HZ2 LYS A 898 -6.163 -28.083 -6.930 1.00107.26 H +ATOM 181 HZ3 LYS A 898 -5.142 -29.283 -6.452 1.00107.26 H +ATOM 182 N LYS A 899 -1.976 -22.168 -10.979 1.00 42.86 N +ATOM 183 CA LYS A 899 -1.715 -21.053 -11.896 1.00 42.35 C +ATOM 184 C LYS A 899 -1.710 -21.509 -13.364 1.00 45.75 C +ATOM 185 O LYS A 899 -1.010 -22.466 -13.695 1.00 46.24 O +ATOM 186 CB LYS A 899 -0.384 -20.377 -11.511 1.00 45.46 C +ATOM 187 CG LYS A 899 -0.120 -19.063 -12.268 1.00 54.73 C +ATOM 188 CD LYS A 899 1.112 -18.321 -11.738 1.00 64.90 C +ATOM 189 CE LYS A 899 1.421 -17.067 -12.567 1.00 74.92 C +ATOM 190 NZ LYS A 899 2.592 -16.340 -12.049 1.00 84.51 N1+ +ATOM 191 H LYS A 899 -1.202 -22.463 -10.401 1.00 42.86 H +ATOM 192 HA LYS A 899 -2.513 -20.321 -11.766 1.00 42.35 H +ATOM 193 HB3 LYS A 899 0.447 -21.067 -11.662 1.00 45.46 H +ATOM 194 HB2 LYS A 899 -0.395 -20.160 -10.444 1.00 45.46 H +ATOM 195 HG3 LYS A 899 -0.994 -18.415 -12.191 1.00 54.73 H +ATOM 196 HG2 LYS A 899 0.016 -19.269 -13.331 1.00 54.73 H +ATOM 197 HD3 LYS A 899 1.971 -18.995 -11.744 1.00 64.90 H +ATOM 198 HD2 LYS A 899 0.940 -18.044 -10.697 1.00 64.90 H +ATOM 199 HE3 LYS A 899 0.565 -16.394 -12.569 1.00 74.92 H +ATOM 200 HE2 LYS A 899 1.613 -17.340 -13.606 1.00 74.92 H +ATOM 201 HZ1 LYS A 899 2.751 -15.539 -12.648 1.00 84.51 H +ATOM 202 HZ2 LYS A 899 2.412 -16.031 -11.105 1.00 84.51 H +ATOM 203 HZ3 LYS A 899 3.403 -16.940 -12.068 1.00 84.51 H +ATOM 204 N ILE A 900 -2.476 -20.797 -14.206 1.00 41.32 N +ATOM 205 CA ILE A 900 -2.608 -21.077 -15.635 1.00 41.22 C +ATOM 206 C ILE A 900 -1.689 -20.144 -16.450 1.00 44.92 C +ATOM 207 O ILE A 900 -0.922 -20.643 -17.273 1.00 45.41 O +ATOM 208 CB ILE A 900 -4.082 -20.931 -16.132 1.00 44.36 C +ATOM 209 CG1 ILE A 900 -5.029 -21.869 -15.337 1.00 45.50 C +ATOM 210 CG2 ILE A 900 -4.227 -21.187 -17.653 1.00 46.17 C +ATOM 211 CD1 ILE A 900 -6.531 -21.662 -15.602 1.00 56.14 C +ATOM 212 H ILE A 900 -3.013 -20.014 -13.855 1.00 41.32 H +ATOM 213 HA ILE A 900 -2.297 -22.105 -15.838 1.00 41.22 H +ATOM 214 HB ILE A 900 -4.402 -19.907 -15.938 1.00 44.36 H +ATOM 215 HG13 ILE A 900 -4.872 -21.741 -14.266 1.00 45.50 H +ATOM 216 HG12 ILE A 900 -4.767 -22.907 -15.547 1.00 45.50 H +ATOM 217 HG21 ILE A 900 -5.260 -21.102 -17.987 1.00 46.17 H +ATOM 218 HG22 ILE A 900 -3.658 -20.477 -18.251 1.00 46.17 H +ATOM 219 HG23 ILE A 900 -3.883 -22.188 -17.914 1.00 46.17 H +ATOM 220 HD11 ILE A 900 -6.987 -22.573 -15.990 1.00 56.14 H +ATOM 221 HD12 ILE A 900 -7.058 -21.398 -14.686 1.00 56.14 H +ATOM 222 HD13 ILE A 900 -6.727 -20.869 -16.318 1.00 56.14 H +ATOM 223 N ARG A 901 -1.770 -18.823 -16.201 1.00 40.97 N +ATOM 224 CA ARG A 901 -0.997 -17.788 -16.897 1.00 41.13 C +ATOM 225 C ARG A 901 -1.152 -16.429 -16.196 1.00 44.46 C +ATOM 226 O ARG A 901 -2.030 -16.267 -15.350 1.00 43.07 O +ATOM 227 CB ARG A 901 -1.414 -17.690 -18.392 1.00 41.29 C +ATOM 228 CG ARG A 901 -2.892 -17.331 -18.653 1.00 52.38 C +ATOM 229 CD ARG A 901 -3.183 -17.150 -20.152 1.00 59.92 C +ATOM 230 NE ARG A 901 -4.626 -17.046 -20.437 1.00 68.07 N +ATOM 231 CZ ARG A 901 -5.470 -18.055 -20.730 1.00 83.41 C +ATOM 232 NH1 ARG A 901 -5.062 -19.332 -20.802 1.00 64.57 N +ATOM 233 NH2 ARG A 901 -6.759 -17.778 -20.957 1.00 77.22 N1+ +ATOM 234 H ARG A 901 -2.406 -18.486 -15.491 1.00 40.97 H +ATOM 235 HA ARG A 901 0.058 -18.063 -16.841 1.00 41.13 H +ATOM 236 HB3 ARG A 901 -1.193 -18.632 -18.895 1.00 41.29 H +ATOM 237 HB2 ARG A 901 -0.781 -16.955 -18.891 1.00 41.29 H +ATOM 238 HG3 ARG A 901 -3.068 -16.366 -18.177 1.00 52.38 H +ATOM 239 HG2 ARG A 901 -3.588 -18.026 -18.181 1.00 52.38 H +ATOM 240 HD3 ARG A 901 -2.657 -17.869 -20.781 1.00 59.92 H +ATOM 241 HD2 ARG A 901 -2.800 -16.171 -20.443 1.00 59.92 H +ATOM 242 HE ARG A 901 -5.007 -16.113 -20.378 1.00 68.07 H +ATOM 243 HH12 ARG A 901 -5.713 -20.071 -21.028 1.00 64.57 H +ATOM 244 HH11 ARG A 901 -4.092 -19.560 -20.641 1.00 64.57 H +ATOM 245 HH22 ARG A 901 -7.410 -18.517 -21.182 1.00 77.22 H +ATOM 246 HH21 ARG A 901 -7.102 -16.830 -20.895 1.00 77.22 H +ATOM 247 N ASP A 902 -0.323 -15.460 -16.614 1.00 41.92 N +ATOM 248 CA ASP A 902 -0.462 -14.037 -16.281 1.00 41.86 C +ATOM 249 C ASP A 902 -1.530 -13.384 -17.180 1.00 43.46 C +ATOM 250 O ASP A 902 -1.645 -13.762 -18.347 1.00 42.68 O +ATOM 251 CB ASP A 902 0.874 -13.259 -16.416 1.00 46.10 C +ATOM 252 CG ASP A 902 2.078 -13.818 -15.635 1.00 63.12 C +ATOM 253 OD1 ASP A 902 1.870 -14.513 -14.616 1.00 62.46 O +ATOM 254 OD2 ASP A 902 3.210 -13.412 -15.974 1.00 75.36 O1- +ATOM 255 H ASP A 902 0.377 -15.674 -17.309 1.00 41.92 H +ATOM 256 HA ASP A 902 -0.792 -13.955 -15.244 1.00 41.86 H +ATOM 257 HB3 ASP A 902 0.727 -12.230 -16.084 1.00 46.10 H +ATOM 258 HB2 ASP A 902 1.158 -13.213 -17.470 1.00 46.10 H +ATOM 259 N LEU A 903 -2.266 -12.402 -16.629 1.00 39.42 N +ATOM 260 CA LEU A 903 -3.266 -11.612 -17.361 1.00 38.97 C +ATOM 261 C LEU A 903 -2.800 -10.167 -17.624 1.00 45.51 C +ATOM 262 O LEU A 903 -3.368 -9.532 -18.512 1.00 47.25 O +ATOM 263 CB LEU A 903 -4.613 -11.610 -16.597 1.00 37.74 C +ATOM 264 CG LEU A 903 -5.292 -12.992 -16.453 1.00 40.14 C +ATOM 265 CD1 LEU A 903 -6.584 -12.885 -15.612 1.00 39.42 C +ATOM 266 CD2 LEU A 903 -5.538 -13.684 -17.813 1.00 39.39 C +ATOM 267 H LEU A 903 -2.118 -12.145 -15.662 1.00 39.42 H +ATOM 268 HA LEU A 903 -3.431 -12.042 -18.349 1.00 38.97 H +ATOM 269 HB3 LEU A 903 -5.312 -10.940 -17.101 1.00 37.74 H +ATOM 270 HB2 LEU A 903 -4.456 -11.182 -15.606 1.00 37.74 H +ATOM 271 HG LEU A 903 -4.607 -13.628 -15.894 1.00 40.14 H +ATOM 272 HD11 LEU A 903 -7.469 -13.233 -16.144 1.00 39.42 H +ATOM 273 HD12 LEU A 903 -6.505 -13.478 -14.700 1.00 39.42 H +ATOM 274 HD13 LEU A 903 -6.792 -11.858 -15.309 1.00 39.42 H +ATOM 275 HD21 LEU A 903 -6.518 -14.157 -17.878 1.00 39.39 H +ATOM 276 HD22 LEU A 903 -5.473 -12.985 -18.647 1.00 39.39 H +ATOM 277 HD23 LEU A 903 -4.799 -14.467 -17.983 1.00 39.39 H +ATOM 278 N GLY A 904 -1.787 -9.678 -16.888 1.00 41.87 N +ATOM 279 CA GLY A 904 -1.233 -8.334 -17.056 1.00 43.49 C +ATOM 280 C GLY A 904 -1.001 -7.676 -15.691 1.00 48.38 C +ATOM 281 O GLY A 904 -1.021 -8.337 -14.652 1.00 47.59 O +ATOM 282 H GLY A 904 -1.378 -10.247 -16.161 1.00 41.87 H +ATOM 283 HA3 GLY A 904 -1.885 -7.692 -17.651 1.00 43.49 H +ATOM 284 HA2 GLY A 904 -0.281 -8.408 -17.583 1.00 43.49 H +ATOM 285 N GLU A 905 -0.748 -6.357 -15.725 1.00 46.73 N +ATOM 286 CA GLU A 905 -0.417 -5.525 -14.569 1.00 47.46 C +ATOM 287 C GLU A 905 -1.531 -4.504 -14.307 1.00 51.67 C +ATOM 288 O GLU A 905 -1.864 -3.725 -15.201 1.00 51.35 O +ATOM 289 CB GLU A 905 0.924 -4.797 -14.829 1.00 51.27 C +ATOM 290 CG GLU A 905 2.147 -5.728 -15.015 1.00 66.56 C +ATOM 291 CD GLU A 905 2.576 -6.521 -13.768 1.00 94.70 C +ATOM 292 OE1 GLU A 905 2.400 -6.007 -12.640 1.00 96.75 O +ATOM 293 OE2 GLU A 905 3.095 -7.642 -13.966 1.00 86.75 O1- +ATOM 294 H GLU A 905 -0.750 -5.878 -16.614 1.00 46.73 H +ATOM 295 HA GLU A 905 -0.307 -6.137 -13.676 1.00 47.46 H +ATOM 296 HB3 GLU A 905 1.120 -4.082 -14.028 1.00 51.27 H +ATOM 297 HB2 GLU A 905 0.830 -4.187 -15.730 1.00 51.27 H +ATOM 298 HG3 GLU A 905 3.002 -5.122 -15.318 1.00 66.56 H +ATOM 299 HG2 GLU A 905 1.966 -6.414 -15.843 1.00 66.56 H +ATOM 300 N GLY A 906 -2.041 -4.499 -13.065 1.00 48.81 N +ATOM 301 CA GLY A 906 -2.899 -3.442 -12.530 1.00 50.44 C +ATOM 302 C GLY A 906 -2.031 -2.432 -11.760 1.00 59.13 C +ATOM 303 O GLY A 906 -0.800 -2.482 -11.823 1.00 59.62 O +ATOM 304 H GLY A 906 -1.692 -5.168 -12.392 1.00 48.81 H +ATOM 305 HA3 GLY A 906 -3.633 -3.889 -11.863 1.00 50.44 H +ATOM 306 HA2 GLY A 906 -3.454 -2.930 -13.318 1.00 50.44 H +ATOM 307 N HIS A 907 -2.680 -1.495 -11.046 1.00 58.87 N +ATOM 308 CA HIS A 907 -2.017 -0.393 -10.336 1.00 61.58 C +ATOM 309 C HIS A 907 -1.029 -0.832 -9.231 1.00 65.75 C +ATOM 310 O HIS A 907 0.142 -0.460 -9.310 1.00 67.01 O +ATOM 311 CB HIS A 907 -3.060 0.621 -9.823 1.00 64.07 C +ATOM 312 CG HIS A 907 -2.450 1.857 -9.203 1.00 71.10 C +ATOM 313 ND1 HIS A 907 -2.397 2.065 -7.835 1.00 74.01 N +ATOM 314 CD2 HIS A 907 -1.835 2.954 -9.768 1.00 75.68 C +ATOM 315 CE1 HIS A 907 -1.760 3.221 -7.637 1.00 76.67 C +ATOM 316 NE2 HIS A 907 -1.387 3.815 -8.764 1.00 78.22 N +ATOM 317 H HIS A 907 -3.690 -1.460 -11.073 1.00 58.87 H +ATOM 318 HA HIS A 907 -1.423 0.130 -11.089 1.00 61.58 H +ATOM 319 HB3 HIS A 907 -3.718 0.147 -9.095 1.00 64.07 H +ATOM 320 HB2 HIS A 907 -3.699 0.944 -10.646 1.00 64.07 H +ATOM 321 HD1 HIS A 907 -2.772 1.461 -7.117 1.00 74.01 H +ATOM 322 HD2 HIS A 907 -1.663 3.181 -10.810 1.00 75.68 H +ATOM 323 HE1 HIS A 907 -1.572 3.635 -6.657 1.00 76.67 H +ATOM 324 N PHE A 908 -1.502 -1.601 -8.232 1.00 61.05 N +ATOM 325 CA PHE A 908 -0.677 -2.051 -7.099 1.00 61.65 C +ATOM 326 C PHE A 908 0.155 -3.319 -7.361 1.00 63.63 C +ATOM 327 O PHE A 908 1.046 -3.610 -6.561 1.00 65.29 O +ATOM 328 CB PHE A 908 -1.545 -2.204 -5.832 1.00 63.30 C +ATOM 329 CG PHE A 908 -2.048 -0.890 -5.260 1.00 67.27 C +ATOM 330 CD1 PHE A 908 -1.140 0.100 -4.825 1.00 73.63 C +ATOM 331 CD2 PHE A 908 -3.431 -0.640 -5.165 1.00 68.80 C +ATOM 332 CE1 PHE A 908 -1.613 1.313 -4.343 1.00 76.93 C +ATOM 333 CE2 PHE A 908 -3.882 0.569 -4.660 1.00 73.69 C +ATOM 334 CZ PHE A 908 -2.979 1.549 -4.269 1.00 75.01 C +ATOM 335 H PHE A 908 -2.476 -1.862 -8.213 1.00 61.05 H +ATOM 336 HA PHE A 908 0.064 -1.278 -6.891 1.00 61.65 H +ATOM 337 HB3 PHE A 908 -0.987 -2.705 -5.039 1.00 63.30 H +ATOM 338 HB2 PHE A 908 -2.395 -2.852 -6.049 1.00 63.30 H +ATOM 339 HD1 PHE A 908 -0.076 -0.078 -4.876 1.00 73.63 H +ATOM 340 HD2 PHE A 908 -4.144 -1.385 -5.476 1.00 68.80 H +ATOM 341 HE1 PHE A 908 -0.920 2.076 -4.024 1.00 76.93 H +ATOM 342 HE2 PHE A 908 -4.943 0.751 -4.574 1.00 73.69 H +ATOM 343 HZ PHE A 908 -3.344 2.494 -3.896 1.00 75.01 H +ATOM 344 N GLY A 909 -0.116 -4.035 -8.462 1.00 56.05 N +ATOM 345 CA GLY A 909 0.645 -5.223 -8.825 1.00 53.59 C +ATOM 346 C GLY A 909 -0.134 -6.075 -9.830 1.00 52.99 C +ATOM 347 O GLY A 909 -1.183 -5.682 -10.345 1.00 51.95 O +ATOM 348 H GLY A 909 -0.845 -3.743 -9.098 1.00 56.05 H +ATOM 349 HA3 GLY A 909 0.880 -5.822 -7.944 1.00 53.59 H +ATOM 350 HA2 GLY A 909 1.591 -4.918 -9.275 1.00 53.59 H +ATOM 351 N LYS A 910 0.447 -7.247 -10.121 1.00 47.39 N +ATOM 352 CA LYS A 910 0.039 -8.182 -11.165 1.00 44.86 C +ATOM 353 C LYS A 910 -1.304 -8.882 -10.911 1.00 43.37 C +ATOM 354 O LYS A 910 -1.657 -9.145 -9.763 1.00 42.02 O +ATOM 355 CB LYS A 910 1.171 -9.209 -11.373 1.00 48.19 C +ATOM 356 CG LYS A 910 1.460 -10.142 -10.177 1.00 70.18 C +ATOM 357 CD LYS A 910 2.694 -11.050 -10.350 1.00 80.07 C +ATOM 358 CE LYS A 910 2.503 -12.257 -11.291 1.00 90.27 C +ATOM 359 NZ LYS A 910 2.526 -11.895 -12.719 1.00 99.37 N1+ +ATOM 360 H LYS A 910 1.303 -7.491 -9.643 1.00 47.39 H +ATOM 361 HA LYS A 910 -0.056 -7.608 -12.085 1.00 44.86 H +ATOM 362 HB3 LYS A 910 2.086 -8.677 -11.629 1.00 48.19 H +ATOM 363 HB2 LYS A 910 0.912 -9.801 -12.249 1.00 48.19 H +ATOM 364 HG3 LYS A 910 0.592 -10.765 -9.968 1.00 70.18 H +ATOM 365 HG2 LYS A 910 1.608 -9.538 -9.281 1.00 70.18 H +ATOM 366 HD3 LYS A 910 2.978 -11.424 -9.366 1.00 80.07 H +ATOM 367 HD2 LYS A 910 3.543 -10.449 -10.681 1.00 80.07 H +ATOM 368 HE3 LYS A 910 1.575 -12.778 -11.056 1.00 90.27 H +ATOM 369 HE2 LYS A 910 3.311 -12.971 -11.128 1.00 90.27 H +ATOM 370 HZ1 LYS A 910 1.779 -11.245 -12.918 1.00 99.37 H +ATOM 371 HZ2 LYS A 910 3.409 -11.462 -12.952 1.00 99.37 H +ATOM 372 HZ3 LYS A 910 2.402 -12.723 -13.289 1.00 99.37 H +ATOM 373 N VAL A 911 -1.976 -9.222 -12.020 1.00 37.15 N +ATOM 374 CA VAL A 911 -3.146 -10.094 -12.073 1.00 34.94 C +ATOM 375 C VAL A 911 -2.741 -11.369 -12.833 1.00 36.97 C +ATOM 376 O VAL A 911 -2.039 -11.284 -13.843 1.00 35.74 O +ATOM 377 CB VAL A 911 -4.326 -9.439 -12.846 1.00 38.64 C +ATOM 378 CG1 VAL A 911 -5.610 -10.298 -12.853 1.00 37.50 C +ATOM 379 CG2 VAL A 911 -4.666 -8.035 -12.316 1.00 39.45 C +ATOM 380 H VAL A 911 -1.599 -8.959 -12.923 1.00 37.15 H +ATOM 381 HA VAL A 911 -3.475 -10.371 -11.075 1.00 34.94 H +ATOM 382 HB VAL A 911 -4.013 -9.321 -13.882 1.00 38.64 H +ATOM 383 HG11 VAL A 911 -6.415 -9.793 -13.387 1.00 37.50 H +ATOM 384 HG12 VAL A 911 -5.465 -11.260 -13.341 1.00 37.50 H +ATOM 385 HG13 VAL A 911 -5.959 -10.492 -11.838 1.00 37.50 H +ATOM 386 HG21 VAL A 911 -5.488 -7.590 -12.876 1.00 39.45 H +ATOM 387 HG22 VAL A 911 -4.969 -8.077 -11.273 1.00 39.45 H +ATOM 388 HG23 VAL A 911 -3.821 -7.349 -12.396 1.00 39.45 H +ATOM 389 N SER A 912 -3.196 -12.524 -12.329 1.00 32.82 N +ATOM 390 CA SER A 912 -2.925 -13.835 -12.909 1.00 32.44 C +ATOM 391 C SER A 912 -4.190 -14.691 -12.861 1.00 36.01 C +ATOM 392 O SER A 912 -4.954 -14.614 -11.900 1.00 34.87 O +ATOM 393 CB SER A 912 -1.784 -14.519 -12.135 1.00 36.04 C +ATOM 394 OG SER A 912 -0.553 -13.876 -12.384 1.00 45.71 O +ATOM 395 H SER A 912 -3.773 -12.521 -11.497 1.00 32.82 H +ATOM 396 HA SER A 912 -2.647 -13.734 -13.959 1.00 32.44 H +ATOM 397 HB3 SER A 912 -1.687 -15.565 -12.429 1.00 36.04 H +ATOM 398 HB2 SER A 912 -1.976 -14.501 -11.065 1.00 36.04 H +ATOM 399 HG SER A 912 -0.598 -13.000 -11.991 1.00 45.71 H +ATOM 400 N LEU A 913 -4.360 -15.519 -13.898 1.00 32.94 N +ATOM 401 CA LEU A 913 -5.422 -16.506 -14.014 1.00 32.73 C +ATOM 402 C LEU A 913 -5.004 -17.796 -13.293 1.00 36.98 C +ATOM 403 O LEU A 913 -3.925 -18.324 -13.563 1.00 35.71 O +ATOM 404 CB LEU A 913 -5.709 -16.726 -15.515 1.00 33.31 C +ATOM 405 CG LEU A 913 -6.771 -17.793 -15.855 1.00 38.67 C +ATOM 406 CD1 LEU A 913 -8.126 -17.523 -15.167 1.00 39.26 C +ATOM 407 CD2 LEU A 913 -6.898 -17.945 -17.386 1.00 40.96 C +ATOM 408 H LEU A 913 -3.651 -15.557 -14.619 1.00 32.94 H +ATOM 409 HA LEU A 913 -6.320 -16.103 -13.544 1.00 32.73 H +ATOM 410 HB3 LEU A 913 -4.776 -16.992 -16.017 1.00 33.31 H +ATOM 411 HB2 LEU A 913 -6.022 -15.779 -15.950 1.00 33.31 H +ATOM 412 HG LEU A 913 -6.413 -18.749 -15.478 1.00 38.67 H +ATOM 413 HD11 LEU A 913 -8.971 -17.674 -15.835 1.00 39.26 H +ATOM 414 HD12 LEU A 913 -8.272 -18.197 -14.323 1.00 39.26 H +ATOM 415 HD13 LEU A 913 -8.204 -16.504 -14.788 1.00 39.26 H +ATOM 416 HD21 LEU A 913 -6.660 -18.961 -17.701 1.00 40.96 H +ATOM 417 HD22 LEU A 913 -7.896 -17.718 -17.755 1.00 40.96 H +ATOM 418 HD23 LEU A 913 -6.215 -17.281 -17.916 1.00 40.96 H +ATOM 419 N TYR A 914 -5.890 -18.272 -12.410 1.00 34.34 N +ATOM 420 CA TYR A 914 -5.764 -19.523 -11.671 1.00 35.26 C +ATOM 421 C TYR A 914 -7.038 -20.353 -11.860 1.00 40.97 C +ATOM 422 O TYR A 914 -8.125 -19.791 -11.988 1.00 41.41 O +ATOM 423 CB TYR A 914 -5.587 -19.229 -10.166 1.00 36.25 C +ATOM 424 CG TYR A 914 -4.259 -18.631 -9.738 1.00 37.55 C +ATOM 425 CD1 TYR A 914 -3.251 -19.459 -9.208 1.00 41.10 C +ATOM 426 CD2 TYR A 914 -4.047 -17.241 -9.803 1.00 37.73 C +ATOM 427 CE1 TYR A 914 -2.054 -18.906 -8.719 1.00 42.72 C +ATOM 428 CE2 TYR A 914 -2.846 -16.684 -9.320 1.00 39.24 C +ATOM 429 CZ TYR A 914 -1.847 -17.516 -8.780 1.00 49.59 C +ATOM 430 OH TYR A 914 -0.685 -16.975 -8.313 1.00 54.45 O +ATOM 431 H TYR A 914 -6.753 -17.765 -12.252 1.00 34.34 H +ATOM 432 HA TYR A 914 -4.912 -20.095 -12.038 1.00 35.26 H +ATOM 433 HB3 TYR A 914 -5.706 -20.157 -9.602 1.00 36.25 H +ATOM 434 HB2 TYR A 914 -6.387 -18.577 -9.815 1.00 36.25 H +ATOM 435 HD1 TYR A 914 -3.404 -20.524 -9.148 1.00 41.10 H +ATOM 436 HD2 TYR A 914 -4.818 -16.599 -10.201 1.00 37.73 H +ATOM 437 HE1 TYR A 914 -1.299 -19.554 -8.298 1.00 42.72 H +ATOM 438 HE2 TYR A 914 -2.702 -15.615 -9.342 1.00 39.24 H +ATOM 439 HH TYR A 914 -0.088 -17.630 -7.946 1.00 54.45 H +ATOM 440 N CYS A 915 -6.876 -21.681 -11.795 1.00 39.05 N +ATOM 441 CA CYS A 915 -7.955 -22.650 -11.657 1.00 40.20 C +ATOM 442 C CYS A 915 -8.001 -23.056 -10.175 1.00 43.77 C +ATOM 443 O CYS A 915 -7.104 -23.766 -9.717 1.00 43.29 O +ATOM 444 CB CYS A 915 -7.744 -23.856 -12.599 1.00 41.99 C +ATOM 445 SG CYS A 915 -9.063 -25.096 -12.442 1.00 48.59 S +ATOM 446 H CYS A 915 -5.940 -22.055 -11.694 1.00 39.05 H +ATOM 447 HA CYS A 915 -8.909 -22.193 -11.926 1.00 40.20 H +ATOM 448 HB3 CYS A 915 -6.787 -24.341 -12.400 1.00 41.99 H +ATOM 449 HB2 CYS A 915 -7.716 -23.523 -13.636 1.00 41.99 H +ATOM 450 HG CYS A 915 -10.044 -24.339 -12.945 1.00 48.59 H +ATOM 451 N TYR A 916 -9.028 -22.577 -9.453 1.00 39.62 N +ATOM 452 CA TYR A 916 -9.291 -22.957 -8.067 1.00 39.96 C +ATOM 453 C TYR A 916 -9.987 -24.321 -8.049 1.00 45.20 C +ATOM 454 O TYR A 916 -11.145 -24.408 -8.455 1.00 45.42 O +ATOM 455 CB TYR A 916 -10.137 -21.882 -7.363 1.00 40.18 C +ATOM 456 CG TYR A 916 -10.347 -22.156 -5.882 1.00 41.11 C +ATOM 457 CD1 TYR A 916 -9.242 -22.127 -5.008 1.00 41.72 C +ATOM 458 CD2 TYR A 916 -11.630 -22.444 -5.369 1.00 43.06 C +ATOM 459 CE1 TYR A 916 -9.423 -22.327 -3.628 1.00 42.69 C +ATOM 460 CE2 TYR A 916 -11.806 -22.668 -3.988 1.00 44.62 C +ATOM 461 CZ TYR A 916 -10.702 -22.598 -3.115 1.00 47.56 C +ATOM 462 OH TYR A 916 -10.859 -22.789 -1.773 1.00 49.11 O +ATOM 463 H TYR A 916 -9.739 -22.015 -9.905 1.00 39.62 H +ATOM 464 HA TYR A 916 -8.337 -23.031 -7.542 1.00 39.96 H +ATOM 465 HB3 TYR A 916 -11.104 -21.770 -7.858 1.00 40.18 H +ATOM 466 HB2 TYR A 916 -9.648 -20.913 -7.453 1.00 40.18 H +ATOM 467 HD1 TYR A 916 -8.255 -21.941 -5.395 1.00 41.72 H +ATOM 468 HD2 TYR A 916 -12.482 -22.486 -6.031 1.00 43.06 H +ATOM 469 HE1 TYR A 916 -8.578 -22.276 -2.962 1.00 42.69 H +ATOM 470 HE2 TYR A 916 -12.792 -22.881 -3.603 1.00 44.62 H +ATOM 471 HH TYR A 916 -11.770 -22.950 -1.517 1.00 49.11 H +ATOM 472 N ASP A 917 -9.247 -25.349 -7.615 1.00 46.60 N +ATOM 473 CA ASP A 917 -9.568 -26.748 -7.872 1.00 48.33 C +ATOM 474 C ASP A 917 -9.324 -27.594 -6.600 1.00 54.57 C +ATOM 475 O ASP A 917 -8.292 -28.263 -6.524 1.00 54.85 O +ATOM 476 CB ASP A 917 -8.737 -27.204 -9.102 1.00 50.11 C +ATOM 477 CG ASP A 917 -8.952 -28.624 -9.637 1.00 62.07 C +ATOM 478 OD1 ASP A 917 -10.073 -29.159 -9.492 1.00 63.23 O +ATOM 479 OD2 ASP A 917 -8.017 -29.097 -10.318 1.00 69.60 O1- +ATOM 480 H ASP A 917 -8.308 -25.173 -7.279 1.00 46.60 H +ATOM 481 HA ASP A 917 -10.624 -26.849 -8.125 1.00 48.33 H +ATOM 482 HB3 ASP A 917 -7.678 -27.054 -8.891 1.00 50.11 H +ATOM 483 HB2 ASP A 917 -8.947 -26.523 -9.926 1.00 50.11 H +ATOM 484 N PRO A 918 -10.245 -27.540 -5.604 1.00 52.47 N +ATOM 485 CA PRO A 918 -10.099 -28.303 -4.347 1.00 54.47 C +ATOM 486 C PRO A 918 -10.105 -29.837 -4.474 1.00 61.35 C +ATOM 487 O PRO A 918 -9.384 -30.493 -3.723 1.00 62.40 O +ATOM 488 CB PRO A 918 -11.247 -27.801 -3.453 1.00 56.45 C +ATOM 489 CG PRO A 918 -11.627 -26.452 -4.035 1.00 58.90 C +ATOM 490 CD PRO A 918 -11.414 -26.661 -5.527 1.00 53.43 C +ATOM 491 HA PRO A 918 -9.153 -28.002 -3.907 1.00 54.47 H +ATOM 492 HB3 PRO A 918 -10.960 -27.730 -2.403 1.00 56.45 H +ATOM 493 HB2 PRO A 918 -12.107 -28.470 -3.514 1.00 56.45 H +ATOM 494 HG3 PRO A 918 -10.934 -25.691 -3.673 1.00 58.90 H +ATOM 495 HG2 PRO A 918 -12.639 -26.137 -3.781 1.00 58.90 H +ATOM 496 HD2 PRO A 918 -12.269 -27.172 -5.971 1.00 53.43 H +ATOM 497 HD3 PRO A 918 -11.302 -25.700 -6.020 1.00 53.43 H +ATOM 498 N THR A 919 -10.908 -30.371 -5.409 1.00 59.02 N +ATOM 499 CA THR A 919 -11.065 -31.811 -5.644 1.00 61.06 C +ATOM 500 C THR A 919 -9.980 -32.404 -6.577 1.00 66.39 C +ATOM 501 O THR A 919 -9.856 -33.628 -6.623 1.00 67.71 O +ATOM 502 CB THR A 919 -12.455 -32.117 -6.260 1.00 69.24 C +ATOM 503 OG1 THR A 919 -12.587 -31.517 -7.529 1.00 68.64 O +ATOM 504 CG2 THR A 919 -13.631 -31.649 -5.388 1.00 68.24 C +ATOM 505 H THR A 919 -11.469 -29.770 -5.995 1.00 59.02 H +ATOM 506 HA THR A 919 -10.996 -32.335 -4.689 1.00 61.06 H +ATOM 507 HB THR A 919 -12.555 -33.194 -6.402 1.00 69.24 H +ATOM 508 HG1 THR A 919 -13.273 -31.975 -8.026 1.00 68.64 H +ATOM 509 HG21 THR A 919 -14.585 -31.933 -5.834 1.00 68.24 H +ATOM 510 HG22 THR A 919 -13.586 -32.099 -4.396 1.00 68.24 H +ATOM 511 HG23 THR A 919 -13.638 -30.566 -5.263 1.00 68.24 H +ATOM 512 N ASN A 920 -9.199 -31.547 -7.263 1.00 62.42 N +ATOM 513 CA ASN A 920 -8.037 -31.889 -8.098 1.00 62.48 C +ATOM 514 C ASN A 920 -8.379 -32.622 -9.421 1.00 68.30 C +ATOM 515 O ASN A 920 -7.482 -33.228 -10.010 1.00 68.75 O +ATOM 516 CB ASN A 920 -6.959 -32.651 -7.265 1.00 64.50 C +ATOM 517 CG ASN A 920 -5.482 -32.368 -7.596 1.00 90.28 C +ATOM 518 OD1 ASN A 920 -4.607 -32.746 -6.820 1.00 80.74 O +ATOM 519 ND2 ASN A 920 -5.168 -31.727 -8.725 1.00 86.67 N +ATOM 520 H ASN A 920 -9.392 -30.558 -7.185 1.00 62.42 H +ATOM 521 HA ASN A 920 -7.612 -30.949 -8.439 1.00 62.48 H +ATOM 522 HB3 ASN A 920 -7.142 -33.726 -7.268 1.00 64.50 H +ATOM 523 HB2 ASN A 920 -7.055 -32.344 -6.223 1.00 64.50 H +ATOM 524 HD22 ASN A 920 -4.200 -31.566 -8.962 1.00 86.67 H +ATOM 525 HD21 ASN A 920 -5.889 -31.458 -9.381 1.00 86.67 H +ATOM 526 N ASP A 921 -9.639 -32.549 -9.886 1.00 65.11 N +ATOM 527 CA ASP A 921 -10.110 -33.208 -11.117 1.00 65.45 C +ATOM 528 C ASP A 921 -9.983 -32.327 -12.382 1.00 68.10 C +ATOM 529 O ASP A 921 -10.139 -32.854 -13.484 1.00 68.54 O +ATOM 530 CB ASP A 921 -11.543 -33.795 -10.974 1.00 68.72 C +ATOM 531 CG ASP A 921 -12.665 -32.865 -10.474 1.00 75.04 C +ATOM 532 OD1 ASP A 921 -12.514 -31.626 -10.552 1.00 72.94 O +ATOM 533 OD2 ASP A 921 -13.723 -33.416 -10.100 1.00 81.22 O1- +ATOM 534 H ASP A 921 -10.329 -32.006 -9.382 1.00 65.11 H +ATOM 535 HA ASP A 921 -9.466 -34.068 -11.303 1.00 65.45 H +ATOM 536 HB3 ASP A 921 -11.487 -34.634 -10.278 1.00 68.72 H +ATOM 537 HB2 ASP A 921 -11.863 -34.230 -11.922 1.00 68.72 H +ATOM 538 N GLY A 922 -9.707 -31.023 -12.215 1.00 62.38 N +ATOM 539 CA GLY A 922 -9.545 -30.058 -13.304 1.00 60.09 C +ATOM 540 C GLY A 922 -10.856 -29.341 -13.671 1.00 63.42 C +ATOM 541 O GLY A 922 -10.825 -28.489 -14.558 1.00 62.74 O +ATOM 542 H GLY A 922 -9.595 -30.661 -11.276 1.00 62.38 H +ATOM 543 HA3 GLY A 922 -9.136 -30.537 -14.195 1.00 60.09 H +ATOM 544 HA2 GLY A 922 -8.818 -29.307 -12.996 1.00 60.09 H +ATOM 545 N THR A 923 -11.987 -29.652 -13.010 1.00 59.47 N +ATOM 546 CA THR A 923 -13.299 -29.033 -13.254 1.00 58.79 C +ATOM 547 C THR A 923 -13.546 -27.762 -12.400 1.00 58.95 C +ATOM 548 O THR A 923 -14.641 -27.202 -12.468 1.00 58.00 O +ATOM 549 CB THR A 923 -14.468 -30.043 -13.042 1.00 71.45 C +ATOM 550 OG1 THR A 923 -14.839 -30.230 -11.688 1.00 74.26 O +ATOM 551 CG2 THR A 923 -14.243 -31.407 -13.717 1.00 71.82 C +ATOM 552 H THR A 923 -11.959 -30.349 -12.276 1.00 59.47 H +ATOM 553 HA THR A 923 -13.346 -28.712 -14.296 1.00 58.79 H +ATOM 554 HB THR A 923 -15.350 -29.613 -13.519 1.00 71.45 H +ATOM 555 HG1 THR A 923 -14.137 -30.721 -11.242 1.00 74.26 H +ATOM 556 HG21 THR A 923 -15.116 -32.050 -13.599 1.00 71.82 H +ATOM 557 HG22 THR A 923 -14.062 -31.288 -14.785 1.00 71.82 H +ATOM 558 HG23 THR A 923 -13.389 -31.937 -13.295 1.00 71.82 H +ATOM 559 N GLY A 924 -12.527 -27.319 -11.642 1.00 53.95 N +ATOM 560 CA GLY A 924 -12.552 -26.143 -10.772 1.00 52.08 C +ATOM 561 C GLY A 924 -12.757 -24.826 -11.542 1.00 53.45 C +ATOM 562 O GLY A 924 -12.444 -24.726 -12.730 1.00 52.18 O +ATOM 563 H GLY A 924 -11.664 -27.845 -11.653 1.00 53.95 H +ATOM 564 HA3 GLY A 924 -11.591 -26.106 -10.264 1.00 52.08 H +ATOM 565 HA2 GLY A 924 -13.322 -26.265 -10.009 1.00 52.08 H +ATOM 566 N GLU A 925 -13.268 -23.806 -10.832 1.00 49.00 N +ATOM 567 CA GLU A 925 -13.573 -22.475 -11.360 1.00 47.60 C +ATOM 568 C GLU A 925 -12.317 -21.670 -11.724 1.00 48.02 C +ATOM 569 O GLU A 925 -11.376 -21.610 -10.931 1.00 45.98 O +ATOM 570 CB GLU A 925 -14.413 -21.693 -10.324 1.00 49.51 C +ATOM 571 CG GLU A 925 -15.824 -22.271 -10.073 1.00 66.63 C +ATOM 572 CD GLU A 925 -16.772 -22.136 -11.273 1.00 94.52 C +ATOM 573 OE1 GLU A 925 -16.947 -20.990 -11.747 1.00 89.72 O +ATOM 574 OE2 GLU A 925 -17.317 -23.179 -11.694 1.00 93.17 O1- +ATOM 575 H GLU A 925 -13.474 -23.948 -9.854 1.00 49.00 H +ATOM 576 HA GLU A 925 -14.163 -22.607 -12.270 1.00 47.60 H +ATOM 577 HB3 GLU A 925 -14.488 -20.643 -10.615 1.00 49.51 H +ATOM 578 HB2 GLU A 925 -13.879 -21.684 -9.372 1.00 49.51 H +ATOM 579 HG3 GLU A 925 -16.278 -21.747 -9.232 1.00 66.63 H +ATOM 580 HG2 GLU A 925 -15.750 -23.315 -9.764 1.00 66.63 H +ATOM 581 N MET A 926 -12.367 -21.015 -12.895 1.00 43.85 N +ATOM 582 CA MET A 926 -11.372 -20.046 -13.346 1.00 42.46 C +ATOM 583 C MET A 926 -11.612 -18.699 -12.645 1.00 43.50 C +ATOM 584 O MET A 926 -12.732 -18.187 -12.673 1.00 43.72 O +ATOM 585 CB MET A 926 -11.438 -19.902 -14.881 1.00 44.66 C +ATOM 586 CG MET A 926 -11.094 -21.201 -15.631 1.00 50.18 C +ATOM 587 SD MET A 926 -11.216 -21.102 -17.439 1.00 55.18 S +ATOM 588 CE MET A 926 -9.741 -20.125 -17.822 1.00 50.66 C +ATOM 589 H MET A 926 -13.198 -21.090 -13.467 1.00 43.85 H +ATOM 590 HA MET A 926 -10.380 -20.417 -13.087 1.00 42.46 H +ATOM 591 HB3 MET A 926 -10.750 -19.118 -15.194 1.00 44.66 H +ATOM 592 HB2 MET A 926 -12.431 -19.564 -15.182 1.00 44.66 H +ATOM 593 HG3 MET A 926 -11.765 -22.000 -15.315 1.00 50.18 H +ATOM 594 HG2 MET A 926 -10.087 -21.528 -15.370 1.00 50.18 H +ATOM 595 HE1 MET A 926 -9.633 -20.010 -18.900 1.00 50.66 H +ATOM 596 HE2 MET A 926 -9.821 -19.135 -17.380 1.00 50.66 H +ATOM 597 HE3 MET A 926 -8.847 -20.612 -17.434 1.00 50.66 H +ATOM 598 N VAL A 927 -10.552 -18.164 -12.023 1.00 36.95 N +ATOM 599 CA VAL A 927 -10.572 -16.924 -11.250 1.00 34.96 C +ATOM 600 C VAL A 927 -9.333 -16.073 -11.577 1.00 36.30 C +ATOM 601 O VAL A 927 -8.234 -16.609 -11.722 1.00 35.86 O +ATOM 602 CB VAL A 927 -10.612 -17.193 -9.714 1.00 39.31 C +ATOM 603 CG1 VAL A 927 -11.995 -17.684 -9.256 1.00 40.52 C +ATOM 604 CG2 VAL A 927 -9.509 -18.133 -9.184 1.00 39.38 C +ATOM 605 H VAL A 927 -9.664 -18.650 -12.044 1.00 36.95 H +ATOM 606 HA VAL A 927 -11.451 -16.336 -11.525 1.00 34.96 H +ATOM 607 HB VAL A 927 -10.460 -16.235 -9.215 1.00 39.31 H +ATOM 608 HG11 VAL A 927 -12.040 -17.774 -8.170 1.00 40.52 H +ATOM 609 HG12 VAL A 927 -12.773 -16.984 -9.558 1.00 40.52 H +ATOM 610 HG13 VAL A 927 -12.237 -18.659 -9.680 1.00 40.52 H +ATOM 611 HG21 VAL A 927 -9.589 -18.254 -8.103 1.00 39.38 H +ATOM 612 HG22 VAL A 927 -9.578 -19.126 -9.628 1.00 39.38 H +ATOM 613 HG23 VAL A 927 -8.512 -17.747 -9.385 1.00 39.38 H +ATOM 614 N ALA A 928 -9.549 -14.753 -11.672 1.00 33.12 N +ATOM 615 CA ALA A 928 -8.508 -13.748 -11.859 1.00 33.29 C +ATOM 616 C ALA A 928 -8.089 -13.215 -10.483 1.00 37.02 C +ATOM 617 O ALA A 928 -8.824 -12.433 -9.881 1.00 37.68 O +ATOM 618 CB ALA A 928 -9.055 -12.630 -12.757 1.00 33.26 C +ATOM 619 H ALA A 928 -10.480 -14.392 -11.510 1.00 33.12 H +ATOM 620 HA ALA A 928 -7.642 -14.185 -12.359 1.00 33.29 H +ATOM 621 HB1 ALA A 928 -8.318 -11.839 -12.899 1.00 33.26 H +ATOM 622 HB2 ALA A 928 -9.309 -13.020 -13.743 1.00 33.26 H +ATOM 623 HB3 ALA A 928 -9.955 -12.176 -12.339 1.00 33.26 H +ATOM 624 N VAL A 929 -6.929 -13.679 -10.001 1.00 32.01 N +ATOM 625 CA VAL A 929 -6.386 -13.327 -8.695 1.00 31.43 C +ATOM 626 C VAL A 929 -5.339 -12.217 -8.878 1.00 34.06 C +ATOM 627 O VAL A 929 -4.323 -12.441 -9.538 1.00 33.04 O +ATOM 628 CB VAL A 929 -5.699 -14.544 -8.016 1.00 35.67 C +ATOM 629 CG1 VAL A 929 -5.129 -14.224 -6.622 1.00 35.66 C +ATOM 630 CG2 VAL A 929 -6.645 -15.752 -7.913 1.00 35.86 C +ATOM 631 H VAL A 929 -6.362 -14.298 -10.567 1.00 32.01 H +ATOM 632 HA VAL A 929 -7.179 -12.973 -8.036 1.00 31.43 H +ATOM 633 HB VAL A 929 -4.859 -14.852 -8.635 1.00 35.67 H +ATOM 634 HG11 VAL A 929 -4.713 -15.115 -6.149 1.00 35.66 H +ATOM 635 HG12 VAL A 929 -4.326 -13.488 -6.662 1.00 35.66 H +ATOM 636 HG13 VAL A 929 -5.911 -13.837 -5.969 1.00 35.66 H +ATOM 637 HG21 VAL A 929 -6.163 -16.588 -7.406 1.00 35.86 H +ATOM 638 HG22 VAL A 929 -7.547 -15.499 -7.359 1.00 35.86 H +ATOM 639 HG23 VAL A 929 -6.946 -16.107 -8.899 1.00 35.86 H +ATOM 640 N LYS A 930 -5.609 -11.051 -8.274 1.00 30.97 N +ATOM 641 CA LYS A 930 -4.688 -9.921 -8.225 1.00 30.96 C +ATOM 642 C LYS A 930 -3.874 -9.971 -6.926 1.00 37.68 C +ATOM 643 O LYS A 930 -4.422 -10.306 -5.877 1.00 36.55 O +ATOM 644 CB LYS A 930 -5.484 -8.615 -8.399 1.00 33.16 C +ATOM 645 CG LYS A 930 -4.604 -7.361 -8.542 1.00 48.15 C +ATOM 646 CD LYS A 930 -5.426 -6.117 -8.901 1.00 51.77 C +ATOM 647 CE LYS A 930 -4.540 -4.880 -9.101 1.00 60.76 C +ATOM 648 NZ LYS A 930 -5.340 -3.711 -9.495 1.00 63.79 N1+ +ATOM 649 H LYS A 930 -6.464 -10.952 -7.739 1.00 30.97 H +ATOM 650 HA LYS A 930 -3.992 -9.988 -9.055 1.00 30.96 H +ATOM 651 HB3 LYS A 930 -6.195 -8.485 -7.583 1.00 33.16 H +ATOM 652 HB2 LYS A 930 -6.086 -8.707 -9.303 1.00 33.16 H +ATOM 653 HG3 LYS A 930 -3.851 -7.530 -9.312 1.00 48.15 H +ATOM 654 HG2 LYS A 930 -4.047 -7.177 -7.625 1.00 48.15 H +ATOM 655 HD3 LYS A 930 -6.159 -5.930 -8.114 1.00 51.77 H +ATOM 656 HD2 LYS A 930 -5.999 -6.315 -9.809 1.00 51.77 H +ATOM 657 HE3 LYS A 930 -3.797 -5.073 -9.874 1.00 60.76 H +ATOM 658 HE2 LYS A 930 -3.997 -4.643 -8.187 1.00 60.76 H +ATOM 659 HZ1 LYS A 930 -6.018 -3.510 -8.767 1.00 63.79 H +ATOM 660 HZ2 LYS A 930 -4.749 -2.903 -9.619 1.00 63.79 H +ATOM 661 HZ3 LYS A 930 -5.834 -3.899 -10.355 1.00 63.79 H +ATOM 662 N ALA A 931 -2.581 -9.634 -7.031 1.00 37.96 N +ATOM 663 CA ALA A 931 -1.625 -9.678 -5.932 1.00 40.37 C +ATOM 664 C ALA A 931 -0.833 -8.370 -5.858 1.00 49.88 C +ATOM 665 O ALA A 931 -0.457 -7.813 -6.888 1.00 48.28 O +ATOM 666 CB ALA A 931 -0.679 -10.871 -6.147 1.00 41.64 C +ATOM 667 H ALA A 931 -2.209 -9.343 -7.927 1.00 37.96 H +ATOM 668 HA ALA A 931 -2.148 -9.815 -4.984 1.00 40.37 H +ATOM 669 HB1 ALA A 931 0.013 -10.978 -5.311 1.00 41.64 H +ATOM 670 HB2 ALA A 931 -1.236 -11.805 -6.230 1.00 41.64 H +ATOM 671 HB3 ALA A 931 -0.088 -10.756 -7.057 1.00 41.64 H +ATOM 672 N LEU A 932 -0.556 -7.951 -4.616 1.00 51.32 N +ATOM 673 CA LEU A 932 0.359 -6.873 -4.254 1.00 53.72 C +ATOM 674 C LEU A 932 1.772 -7.461 -4.132 1.00 62.30 C +ATOM 675 O LEU A 932 1.943 -8.491 -3.477 1.00 63.20 O +ATOM 676 CB LEU A 932 -0.193 -6.236 -2.954 1.00 54.88 C +ATOM 677 CG LEU A 932 0.655 -5.229 -2.141 1.00 61.02 C +ATOM 678 CD1 LEU A 932 1.599 -5.901 -1.126 1.00 63.21 C +ATOM 679 CD2 LEU A 932 1.335 -4.156 -3.008 1.00 63.43 C +ATOM 680 H LEU A 932 -0.891 -8.505 -3.837 1.00 51.32 H +ATOM 681 HA LEU A 932 0.356 -6.116 -5.041 1.00 53.72 H +ATOM 682 HB3 LEU A 932 -0.532 -7.018 -2.272 1.00 54.88 H +ATOM 683 HB2 LEU A 932 -1.093 -5.711 -3.263 1.00 54.88 H +ATOM 684 HG LEU A 932 -0.067 -4.683 -1.532 1.00 61.02 H +ATOM 685 HD11 LEU A 932 2.597 -5.468 -1.140 1.00 63.21 H +ATOM 686 HD12 LEU A 932 1.219 -5.782 -0.112 1.00 63.21 H +ATOM 687 HD13 LEU A 932 1.702 -6.973 -1.292 1.00 63.21 H +ATOM 688 HD21 LEU A 932 1.353 -3.194 -2.496 1.00 63.43 H +ATOM 689 HD22 LEU A 932 2.361 -4.427 -3.248 1.00 63.43 H +ATOM 690 HD23 LEU A 932 0.808 -4.010 -3.950 1.00 63.43 H +ATOM 691 N LYS A 933 2.749 -6.804 -4.780 1.00 61.35 N +ATOM 692 CA LYS A 933 4.152 -7.228 -4.813 1.00 63.52 C +ATOM 693 C LYS A 933 4.799 -7.207 -3.412 1.00 70.14 C +ATOM 694 O LYS A 933 4.523 -6.302 -2.626 1.00 70.50 O +ATOM 695 CB LYS A 933 4.919 -6.364 -5.842 1.00 66.45 C +ATOM 696 CG LYS A 933 5.125 -4.889 -5.450 1.00 83.56 C +ATOM 697 CD LYS A 933 5.907 -4.086 -6.495 1.00 96.14 C +ATOM 698 CE LYS A 933 6.270 -2.681 -5.983 1.00107.75 C +ATOM 699 NZ LYS A 933 7.223 -2.004 -6.878 1.00116.59 N1+ +ATOM 700 H LYS A 933 2.527 -5.963 -5.293 1.00 61.35 H +ATOM 701 HA LYS A 933 4.165 -8.259 -5.173 1.00 63.52 H +ATOM 702 HB3 LYS A 933 4.416 -6.421 -6.809 1.00 66.45 H +ATOM 703 HB2 LYS A 933 5.901 -6.813 -5.996 1.00 66.45 H +ATOM 704 HG3 LYS A 933 5.681 -4.841 -4.514 1.00 83.56 H +ATOM 705 HG2 LYS A 933 4.160 -4.412 -5.271 1.00 83.56 H +ATOM 706 HD3 LYS A 933 5.308 -4.002 -7.403 1.00 96.14 H +ATOM 707 HD2 LYS A 933 6.806 -4.636 -6.774 1.00 96.14 H +ATOM 708 HE3 LYS A 933 6.732 -2.747 -4.998 1.00107.75 H +ATOM 709 HE2 LYS A 933 5.373 -2.071 -5.876 1.00107.75 H +ATOM 710 HZ1 LYS A 933 8.072 -2.553 -6.918 1.00116.59 H +ATOM 711 HZ2 LYS A 933 6.828 -1.921 -7.804 1.00116.59 H +ATOM 712 HZ3 LYS A 933 7.438 -1.086 -6.515 1.00116.59 H +ATOM 713 N ALA A 934 5.650 -8.207 -3.131 1.00 68.33 N +ATOM 714 CA ALA A 934 6.300 -8.404 -1.829 1.00 69.84 C +ATOM 715 C ALA A 934 7.272 -7.283 -1.413 1.00 75.29 C +ATOM 716 O ALA A 934 7.441 -7.058 -0.215 1.00 75.68 O +ATOM 717 CB ALA A 934 7.018 -9.762 -1.833 1.00 71.23 C +ATOM 718 H ALA A 934 5.839 -8.910 -3.830 1.00 68.33 H +ATOM 719 HA ALA A 934 5.515 -8.438 -1.074 1.00 69.84 H +ATOM 720 HB1 ALA A 934 7.459 -9.979 -0.859 1.00 71.23 H +ATOM 721 HB2 ALA A 934 6.328 -10.573 -2.064 1.00 71.23 H +ATOM 722 HB3 ALA A 934 7.819 -9.788 -2.573 1.00 71.23 H +ATOM 723 N ASP A 935 7.872 -6.600 -2.401 1.00 72.17 N +ATOM 724 CA ASP A 935 8.845 -5.516 -2.229 1.00 73.50 C +ATOM 725 C ASP A 935 8.194 -4.134 -1.982 1.00 75.83 C +ATOM 726 O ASP A 935 8.931 -3.176 -1.750 1.00 76.32 O +ATOM 727 CB ASP A 935 9.855 -5.455 -3.408 1.00 76.23 C +ATOM 728 CG ASP A 935 9.244 -5.309 -4.813 1.00 89.05 C +ATOM 729 OD1 ASP A 935 8.651 -6.297 -5.302 1.00 88.80 O +ATOM 730 OD2 ASP A 935 9.280 -4.172 -5.334 1.00 97.21 O1- +ATOM 731 H ASP A 935 7.682 -6.853 -3.362 1.00 72.17 H +ATOM 732 HA ASP A 935 9.427 -5.736 -1.333 1.00 73.50 H +ATOM 733 HB3 ASP A 935 10.428 -6.384 -3.408 1.00 76.23 H +ATOM 734 HB2 ASP A 935 10.598 -4.674 -3.236 1.00 76.23 H +ATOM 735 N ALA A 936 6.852 -4.040 -2.036 1.00 70.25 N +ATOM 736 CA ALA A 936 6.085 -2.806 -1.843 1.00 69.55 C +ATOM 737 C ALA A 936 6.243 -2.189 -0.444 1.00 73.05 C +ATOM 738 O ALA A 936 6.304 -2.919 0.546 1.00 73.05 O +ATOM 739 CB ALA A 936 4.605 -3.099 -2.103 1.00 68.72 C +ATOM 740 H ALA A 936 6.310 -4.873 -2.220 1.00 70.25 H +ATOM 741 HA ALA A 936 6.430 -2.083 -2.585 1.00 69.55 H +ATOM 742 HB1 ALA A 936 3.987 -2.220 -1.936 1.00 68.72 H +ATOM 743 HB2 ALA A 936 4.443 -3.413 -3.131 1.00 68.72 H +ATOM 744 HB3 ALA A 936 4.235 -3.882 -1.442 1.00 68.72 H +ATOM 745 N GLY A 937 6.260 -0.847 -0.403 1.00 68.94 N +ATOM 746 CA GLY A 937 6.331 -0.059 0.826 1.00 69.45 C +ATOM 747 C GLY A 937 4.930 0.139 1.439 1.00 71.44 C +ATOM 748 O GLY A 937 3.929 -0.267 0.843 1.00 69.33 O +ATOM 749 H GLY A 937 6.184 -0.331 -1.268 1.00 68.94 H +ATOM 750 HA3 GLY A 937 6.768 0.910 0.590 1.00 69.45 H +ATOM 751 HA2 GLY A 937 6.991 -0.542 1.549 1.00 69.45 H +ATOM 752 N PRO A 938 4.845 0.770 2.632 1.00 68.74 N +ATOM 753 CA PRO A 938 3.587 0.922 3.393 1.00 68.21 C +ATOM 754 C PRO A 938 2.499 1.780 2.719 1.00 71.10 C +ATOM 755 O PRO A 938 1.319 1.548 2.980 1.00 70.04 O +ATOM 756 CB PRO A 938 4.044 1.513 4.737 1.00 71.88 C +ATOM 757 CG PRO A 938 5.339 2.242 4.417 1.00 77.34 C +ATOM 758 CD PRO A 938 5.975 1.354 3.354 1.00 72.04 C +ATOM 759 HA PRO A 938 3.161 -0.066 3.572 1.00 68.21 H +ATOM 760 HB3 PRO A 938 4.246 0.701 5.437 1.00 71.88 H +ATOM 761 HB2 PRO A 938 3.306 2.167 5.206 1.00 71.88 H +ATOM 762 HG3 PRO A 938 5.977 2.400 5.287 1.00 77.34 H +ATOM 763 HG2 PRO A 938 5.110 3.218 3.986 1.00 77.34 H +ATOM 764 HD2 PRO A 938 6.645 1.932 2.716 1.00 72.04 H +ATOM 765 HD3 PRO A 938 6.549 0.551 3.819 1.00 72.04 H +ATOM 766 N GLN A 939 2.903 2.720 1.847 1.00 67.61 N +ATOM 767 CA GLN A 939 2.019 3.561 1.038 1.00 66.36 C +ATOM 768 C GLN A 939 1.195 2.765 0.005 1.00 68.88 C +ATOM 769 O GLN A 939 0.014 3.062 -0.170 1.00 67.37 O +ATOM 770 CB GLN A 939 2.815 4.726 0.393 1.00 68.30 C +ATOM 771 CG GLN A 939 3.851 4.385 -0.711 1.00 77.62 C +ATOM 772 CD GLN A 939 5.119 3.670 -0.226 1.00 79.26 C +ATOM 773 OE1 GLN A 939 5.527 3.807 0.925 1.00 70.91 O +ATOM 774 NE2 GLN A 939 5.766 2.917 -1.116 1.00 67.19 N +ATOM 775 H GLN A 939 3.893 2.869 1.705 1.00 67.61 H +ATOM 776 HA GLN A 939 1.304 4.014 1.728 1.00 66.36 H +ATOM 777 HB3 GLN A 939 3.296 5.310 1.179 1.00 68.30 H +ATOM 778 HB2 GLN A 939 2.091 5.410 -0.052 1.00 68.30 H +ATOM 779 HG3 GLN A 939 4.179 5.317 -1.173 1.00 77.62 H +ATOM 780 HG2 GLN A 939 3.387 3.812 -1.514 1.00 77.62 H +ATOM 781 HE22 GLN A 939 6.628 2.460 -0.859 1.00 67.19 H +ATOM 782 HE21 GLN A 939 5.402 2.798 -2.052 1.00 67.19 H +ATOM 783 N HIS A 940 1.817 1.751 -0.623 1.00 64.95 N +ATOM 784 CA HIS A 940 1.162 0.847 -1.570 1.00 63.06 C +ATOM 785 C HIS A 940 0.321 -0.234 -0.874 1.00 62.55 C +ATOM 786 O HIS A 940 -0.685 -0.649 -1.442 1.00 60.85 O +ATOM 787 CB HIS A 940 2.209 0.197 -2.492 1.00 64.66 C +ATOM 788 CG HIS A 940 2.900 1.139 -3.446 1.00 69.42 C +ATOM 789 ND1 HIS A 940 4.277 1.379 -3.400 1.00 71.01 N +ATOM 790 CD2 HIS A 940 2.356 1.870 -4.481 1.00 73.12 C +ATOM 791 CE1 HIS A 940 4.507 2.230 -4.392 1.00 71.34 C +ATOM 792 NE2 HIS A 940 3.404 2.558 -5.065 1.00 72.94 N +ATOM 793 H HIS A 940 2.784 1.551 -0.412 1.00 64.95 H +ATOM 794 HA HIS A 940 0.479 1.428 -2.192 1.00 63.06 H +ATOM 795 HB3 HIS A 940 1.751 -0.593 -3.090 1.00 64.66 H +ATOM 796 HB2 HIS A 940 2.971 -0.282 -1.879 1.00 64.66 H +ATOM 797 HD2 HIS A 940 1.342 1.954 -4.844 1.00 73.12 H +ATOM 798 HE1 HIS A 940 5.487 2.619 -4.630 1.00 71.34 H +ATOM 799 HE2 HIS A 940 3.347 3.185 -5.856 1.00 72.94 H +ATOM 800 N ARG A 941 0.732 -0.659 0.333 1.00 57.11 N +ATOM 801 CA ARG A 941 0.034 -1.659 1.146 1.00 55.94 C +ATOM 802 C ARG A 941 -1.263 -1.121 1.771 1.00 58.15 C +ATOM 803 O ARG A 941 -2.238 -1.867 1.836 1.00 56.90 O +ATOM 804 CB ARG A 941 0.981 -2.187 2.237 1.00 56.27 C +ATOM 805 CG ARG A 941 2.137 -3.027 1.674 1.00 60.46 C +ATOM 806 CD ARG A 941 3.199 -3.354 2.732 1.00 68.18 C +ATOM 807 NE ARG A 941 4.149 -4.361 2.238 1.00 73.45 N +ATOM 808 CZ ARG A 941 4.008 -5.697 2.297 1.00 81.37 C +ATOM 809 NH1 ARG A 941 2.956 -6.282 2.891 1.00 62.04 N +ATOM 810 NH2 ARG A 941 4.946 -6.471 1.739 1.00 66.65 N1+ +ATOM 811 H ARG A 941 1.580 -0.276 0.726 1.00 57.11 H +ATOM 812 HA ARG A 941 -0.238 -2.497 0.500 1.00 55.94 H +ATOM 813 HB3 ARG A 941 0.424 -2.817 2.932 1.00 56.27 H +ATOM 814 HB2 ARG A 941 1.367 -1.356 2.827 1.00 56.27 H +ATOM 815 HG3 ARG A 941 2.620 -2.431 0.902 1.00 60.46 H +ATOM 816 HG2 ARG A 941 1.778 -3.920 1.164 1.00 60.46 H +ATOM 817 HD3 ARG A 941 2.776 -3.581 3.711 1.00 68.18 H +ATOM 818 HD2 ARG A 941 3.816 -2.466 2.872 1.00 68.18 H +ATOM 819 HE ARG A 941 4.953 -3.990 1.745 1.00 73.45 H +ATOM 820 HH12 ARG A 941 2.887 -7.292 2.919 1.00 62.04 H +ATOM 821 HH11 ARG A 941 2.241 -5.720 3.327 1.00 62.04 H +ATOM 822 HH22 ARG A 941 4.851 -7.477 1.775 1.00 66.65 H +ATOM 823 HH21 ARG A 941 5.749 -6.068 1.274 1.00 66.65 H +ATOM 824 N SER A 942 -1.262 0.153 2.201 1.00 54.55 N +ATOM 825 CA SER A 942 -2.440 0.844 2.733 1.00 53.96 C +ATOM 826 C SER A 942 -3.493 1.160 1.652 1.00 53.99 C +ATOM 827 O SER A 942 -4.686 1.093 1.946 1.00 53.04 O +ATOM 828 CB SER A 942 -1.995 2.093 3.524 1.00 59.58 C +ATOM 829 OG SER A 942 -1.468 3.111 2.696 1.00 72.10 O +ATOM 830 H SER A 942 -0.413 0.698 2.142 1.00 54.55 H +ATOM 831 HA SER A 942 -2.912 0.168 3.449 1.00 53.96 H +ATOM 832 HB3 SER A 942 -1.251 1.825 4.275 1.00 59.58 H +ATOM 833 HB2 SER A 942 -2.846 2.508 4.066 1.00 59.58 H +ATOM 834 HG SER A 942 -0.574 2.867 2.441 1.00 72.10 H +ATOM 835 N GLY A 943 -3.037 1.449 0.420 1.00 48.43 N +ATOM 836 CA GLY A 943 -3.903 1.679 -0.734 1.00 46.49 C +ATOM 837 C GLY A 943 -4.426 0.355 -1.311 1.00 48.75 C +ATOM 838 O GLY A 943 -5.539 0.329 -1.834 1.00 47.89 O +ATOM 839 H GLY A 943 -2.040 1.497 0.262 1.00 48.43 H +ATOM 840 HA3 GLY A 943 -3.328 2.200 -1.498 1.00 46.49 H +ATOM 841 HA2 GLY A 943 -4.739 2.327 -0.465 1.00 46.49 H +ATOM 842 N TRP A 944 -3.649 -0.738 -1.204 1.00 44.46 N +ATOM 843 CA TRP A 944 -4.034 -2.085 -1.626 1.00 42.89 C +ATOM 844 C TRP A 944 -5.178 -2.677 -0.789 1.00 46.22 C +ATOM 845 O TRP A 944 -6.101 -3.253 -1.364 1.00 45.15 O +ATOM 846 CB TRP A 944 -2.800 -3.006 -1.640 1.00 42.12 C +ATOM 847 CG TRP A 944 -3.082 -4.464 -1.833 1.00 42.65 C +ATOM 848 CD1 TRP A 944 -2.880 -5.436 -0.915 1.00 46.33 C +ATOM 849 CD2 TRP A 944 -3.685 -5.118 -2.988 1.00 41.21 C +ATOM 850 NE1 TRP A 944 -3.277 -6.647 -1.438 1.00 45.34 N +ATOM 851 CE2 TRP A 944 -3.781 -6.514 -2.714 1.00 45.67 C +ATOM 852 CE3 TRP A 944 -4.164 -4.673 -4.242 1.00 41.70 C +ATOM 853 CZ2 TRP A 944 -4.300 -7.428 -3.645 1.00 44.10 C +ATOM 854 CZ3 TRP A 944 -4.694 -5.579 -5.179 1.00 42.27 C +ATOM 855 CH2 TRP A 944 -4.752 -6.953 -4.886 1.00 43.10 C +ATOM 856 H TRP A 944 -2.725 -0.649 -0.804 1.00 44.46 H +ATOM 857 HA TRP A 944 -4.406 -2.021 -2.650 1.00 42.89 H +ATOM 858 HB3 TRP A 944 -2.249 -2.899 -0.706 1.00 42.12 H +ATOM 859 HB2 TRP A 944 -2.119 -2.692 -2.432 1.00 42.12 H +ATOM 860 HD1 TRP A 944 -2.462 -5.275 0.068 1.00 46.33 H +ATOM 861 HE1 TRP A 944 -3.218 -7.522 -0.932 1.00 45.34 H +ATOM 862 HE3 TRP A 944 -4.124 -3.622 -4.485 1.00 41.70 H +ATOM 863 HZ2 TRP A 944 -4.349 -8.480 -3.412 1.00 44.10 H +ATOM 864 HZ3 TRP A 944 -5.056 -5.218 -6.128 1.00 42.27 H +ATOM 865 HH2 TRP A 944 -5.143 -7.642 -5.614 1.00 43.10 H +ATOM 866 N LYS A 945 -5.112 -2.490 0.541 1.00 43.92 N +ATOM 867 CA LYS A 945 -6.197 -2.824 1.465 1.00 44.34 C +ATOM 868 C LYS A 945 -7.481 -2.043 1.153 1.00 46.56 C +ATOM 869 O LYS A 945 -8.560 -2.622 1.241 1.00 45.36 O +ATOM 870 CB LYS A 945 -5.756 -2.571 2.918 1.00 49.05 C +ATOM 871 CG LYS A 945 -4.731 -3.590 3.439 1.00 67.10 C +ATOM 872 CD LYS A 945 -4.307 -3.287 4.888 1.00 82.17 C +ATOM 873 CE LYS A 945 -3.211 -4.220 5.430 1.00 95.75 C +ATOM 874 NZ LYS A 945 -1.898 -3.958 4.812 1.00106.63 N1+ +ATOM 875 H LYS A 945 -4.311 -2.021 0.940 1.00 43.92 H +ATOM 876 HA LYS A 945 -6.419 -3.887 1.346 1.00 44.34 H +ATOM 877 HB3 LYS A 945 -6.628 -2.620 3.573 1.00 49.05 H +ATOM 878 HB2 LYS A 945 -5.363 -1.557 3.015 1.00 49.05 H +ATOM 879 HG3 LYS A 945 -3.864 -3.609 2.782 1.00 67.10 H +ATOM 880 HG2 LYS A 945 -5.163 -4.591 3.392 1.00 67.10 H +ATOM 881 HD3 LYS A 945 -5.183 -3.375 5.531 1.00 82.17 H +ATOM 882 HD2 LYS A 945 -3.989 -2.247 4.969 1.00 82.17 H +ATOM 883 HE3 LYS A 945 -3.486 -5.263 5.275 1.00 95.75 H +ATOM 884 HE2 LYS A 945 -3.108 -4.075 6.506 1.00 95.75 H +ATOM 885 HZ1 LYS A 945 -1.963 -4.103 3.814 1.00106.63 H +ATOM 886 HZ2 LYS A 945 -1.628 -3.002 4.994 1.00106.63 H +ATOM 887 HZ3 LYS A 945 -1.210 -4.584 5.204 1.00106.63 H +ATOM 888 N GLN A 946 -7.334 -0.770 0.744 1.00 43.11 N +ATOM 889 CA GLN A 946 -8.443 0.097 0.367 1.00 42.59 C +ATOM 890 C GLN A 946 -9.110 -0.331 -0.958 1.00 44.21 C +ATOM 891 O GLN A 946 -10.329 -0.210 -1.043 1.00 44.62 O +ATOM 892 CB GLN A 946 -7.963 1.560 0.340 1.00 44.07 C +ATOM 893 CG GLN A 946 -9.129 2.569 0.397 1.00 72.22 C +ATOM 894 CD GLN A 946 -8.728 4.040 0.278 1.00 92.80 C +ATOM 895 OE1 GLN A 946 -9.604 4.893 0.167 1.00 86.97 O +ATOM 896 NE2 GLN A 946 -7.430 4.360 0.300 1.00 85.94 N +ATOM 897 H GLN A 946 -6.409 -0.369 0.682 1.00 43.11 H +ATOM 898 HA GLN A 946 -9.195 0.009 1.155 1.00 42.59 H +ATOM 899 HB3 GLN A 946 -7.357 1.732 -0.550 1.00 44.07 H +ATOM 900 HB2 GLN A 946 -7.311 1.735 1.197 1.00 44.07 H +ATOM 901 HG3 GLN A 946 -9.675 2.442 1.333 1.00 72.22 H +ATOM 902 HG2 GLN A 946 -9.840 2.363 -0.401 1.00 72.22 H +ATOM 903 HE22 GLN A 946 -7.135 5.320 0.215 1.00 85.94 H +ATOM 904 HE21 GLN A 946 -6.734 3.635 0.399 1.00 85.94 H +ATOM 905 N GLU A 947 -8.348 -0.879 -1.930 1.00 38.42 N +ATOM 906 CA GLU A 947 -8.906 -1.503 -3.139 1.00 36.42 C +ATOM 907 C GLU A 947 -9.780 -2.727 -2.818 1.00 41.24 C +ATOM 908 O GLU A 947 -10.874 -2.842 -3.371 1.00 41.44 O +ATOM 909 CB GLU A 947 -7.811 -1.841 -4.185 1.00 36.47 C +ATOM 910 CG GLU A 947 -8.353 -2.649 -5.399 1.00 37.83 C +ATOM 911 CD GLU A 947 -7.388 -2.932 -6.555 1.00 51.81 C +ATOM 912 OE1 GLU A 947 -6.166 -2.717 -6.403 1.00 50.51 O +ATOM 913 OE2 GLU A 947 -7.901 -3.378 -7.606 1.00 44.67 O1- +ATOM 914 H GLU A 947 -7.345 -0.929 -1.815 1.00 38.42 H +ATOM 915 HA GLU A 947 -9.563 -0.762 -3.600 1.00 36.42 H +ATOM 916 HB3 GLU A 947 -6.998 -2.389 -3.709 1.00 36.47 H +ATOM 917 HB2 GLU A 947 -7.376 -0.906 -4.536 1.00 36.47 H +ATOM 918 HG3 GLU A 947 -9.229 -2.139 -5.800 1.00 37.83 H +ATOM 919 HG2 GLU A 947 -8.698 -3.629 -5.069 1.00 37.83 H +ATOM 920 N ILE A 948 -9.276 -3.603 -1.931 1.00 37.07 N +ATOM 921 CA ILE A 948 -9.968 -4.803 -1.460 1.00 37.44 C +ATOM 922 C ILE A 948 -11.283 -4.466 -0.726 1.00 42.50 C +ATOM 923 O ILE A 948 -12.287 -5.123 -0.994 1.00 40.78 O +ATOM 924 CB ILE A 948 -9.051 -5.686 -0.556 1.00 40.85 C +ATOM 925 CG1 ILE A 948 -7.886 -6.291 -1.374 1.00 40.33 C +ATOM 926 CG2 ILE A 948 -9.790 -6.809 0.209 1.00 41.59 C +ATOM 927 CD1 ILE A 948 -6.668 -6.695 -0.528 1.00 45.34 C +ATOM 928 H ILE A 948 -8.360 -3.433 -1.536 1.00 37.07 H +ATOM 929 HA ILE A 948 -10.230 -5.388 -2.344 1.00 37.44 H +ATOM 930 HB ILE A 948 -8.605 -5.031 0.193 1.00 40.85 H +ATOM 931 HG13 ILE A 948 -7.540 -5.580 -2.125 1.00 40.33 H +ATOM 932 HG12 ILE A 948 -8.246 -7.153 -1.934 1.00 40.33 H +ATOM 933 HG21 ILE A 948 -9.101 -7.453 0.753 1.00 41.59 H +ATOM 934 HG22 ILE A 948 -10.483 -6.412 0.949 1.00 41.59 H +ATOM 935 HG23 ILE A 948 -10.359 -7.439 -0.475 1.00 41.59 H +ATOM 936 HD11 ILE A 948 -6.200 -7.595 -0.927 1.00 45.34 H +ATOM 937 HD12 ILE A 948 -5.919 -5.904 -0.531 1.00 45.34 H +ATOM 938 HD13 ILE A 948 -6.924 -6.890 0.512 1.00 45.34 H +ATOM 939 N ASP A 949 -11.262 -3.424 0.126 1.00 41.37 N +ATOM 940 CA ASP A 949 -12.435 -2.864 0.808 1.00 43.58 C +ATOM 941 C ASP A 949 -13.474 -2.292 -0.173 1.00 46.27 C +ATOM 942 O ASP A 949 -14.651 -2.616 -0.033 1.00 45.58 O +ATOM 943 CB ASP A 949 -12.087 -1.787 1.872 1.00 47.36 C +ATOM 944 CG ASP A 949 -11.141 -2.208 3.012 1.00 66.46 C +ATOM 945 OD1 ASP A 949 -11.036 -3.423 3.293 1.00 66.64 O +ATOM 946 OD2 ASP A 949 -10.620 -1.284 3.674 1.00 76.34 O1- +ATOM 947 H ASP A 949 -10.383 -2.959 0.312 1.00 41.37 H +ATOM 948 HA ASP A 949 -12.922 -3.695 1.323 1.00 43.58 H +ATOM 949 HB3 ASP A 949 -13.007 -1.429 2.337 1.00 47.36 H +ATOM 950 HB2 ASP A 949 -11.634 -0.929 1.372 1.00 47.36 H +ATOM 951 N ILE A 950 -13.024 -1.479 -1.147 1.00 42.07 N +ATOM 952 CA ILE A 950 -13.869 -0.855 -2.172 1.00 41.21 C +ATOM 953 C ILE A 950 -14.586 -1.882 -3.069 1.00 44.57 C +ATOM 954 O ILE A 950 -15.800 -1.782 -3.226 1.00 44.89 O +ATOM 955 CB ILE A 950 -13.077 0.177 -3.042 1.00 43.50 C +ATOM 956 CG1 ILE A 950 -12.782 1.451 -2.217 1.00 44.25 C +ATOM 957 CG2 ILE A 950 -13.744 0.575 -4.384 1.00 43.82 C +ATOM 958 CD1 ILE A 950 -11.746 2.391 -2.852 1.00 47.81 C +ATOM 959 H ILE A 950 -12.039 -1.252 -1.188 1.00 42.07 H +ATOM 960 HA ILE A 950 -14.650 -0.307 -1.640 1.00 41.21 H +ATOM 961 HB ILE A 950 -12.117 -0.278 -3.290 1.00 43.50 H +ATOM 962 HG13 ILE A 950 -12.448 1.192 -1.213 1.00 44.25 H +ATOM 963 HG12 ILE A 950 -13.710 1.998 -2.074 1.00 44.25 H +ATOM 964 HG21 ILE A 950 -13.173 1.340 -4.908 1.00 43.82 H +ATOM 965 HG22 ILE A 950 -13.811 -0.265 -5.075 1.00 43.82 H +ATOM 966 HG23 ILE A 950 -14.750 0.966 -4.225 1.00 43.82 H +ATOM 967 HD11 ILE A 950 -11.285 3.033 -2.102 1.00 47.81 H +ATOM 968 HD12 ILE A 950 -10.949 1.836 -3.348 1.00 47.81 H +ATOM 969 HD13 ILE A 950 -12.212 3.044 -3.590 1.00 47.81 H +ATOM 970 N LEU A 951 -13.844 -2.860 -3.612 1.00 41.27 N +ATOM 971 CA LEU A 951 -14.390 -3.889 -4.501 1.00 41.85 C +ATOM 972 C LEU A 951 -15.311 -4.898 -3.782 1.00 47.62 C +ATOM 973 O LEU A 951 -16.230 -5.416 -4.415 1.00 47.54 O +ATOM 974 CB LEU A 951 -13.222 -4.560 -5.261 1.00 41.42 C +ATOM 975 CG LEU A 951 -13.629 -5.508 -6.414 1.00 46.53 C +ATOM 976 CD1 LEU A 951 -14.442 -4.782 -7.511 1.00 46.18 C +ATOM 977 CD2 LEU A 951 -12.393 -6.227 -6.987 1.00 49.35 C +ATOM 978 H LEU A 951 -12.847 -2.893 -3.439 1.00 41.27 H +ATOM 979 HA LEU A 951 -15.014 -3.368 -5.228 1.00 41.85 H +ATOM 980 HB3 LEU A 951 -12.606 -5.108 -4.545 1.00 41.42 H +ATOM 981 HB2 LEU A 951 -12.574 -3.781 -5.670 1.00 41.42 H +ATOM 982 HG LEU A 951 -14.268 -6.292 -6.011 1.00 46.53 H +ATOM 983 HD11 LEU A 951 -14.066 -4.968 -8.516 1.00 46.18 H +ATOM 984 HD12 LEU A 951 -15.484 -5.105 -7.495 1.00 46.18 H +ATOM 985 HD13 LEU A 951 -14.438 -3.700 -7.381 1.00 46.18 H +ATOM 986 HD21 LEU A 951 -12.435 -6.350 -8.069 1.00 49.35 H +ATOM 987 HD22 LEU A 951 -11.476 -5.685 -6.762 1.00 49.35 H +ATOM 988 HD23 LEU A 951 -12.296 -7.224 -6.556 1.00 49.35 H +ATOM 989 N ARG A 952 -15.083 -5.119 -2.475 1.00 45.43 N +ATOM 990 CA ARG A 952 -15.910 -5.961 -1.608 1.00 47.25 C +ATOM 991 C ARG A 952 -17.297 -5.358 -1.297 1.00 52.09 C +ATOM 992 O ARG A 952 -18.247 -6.130 -1.161 1.00 53.68 O +ATOM 993 CB ARG A 952 -15.093 -6.319 -0.345 1.00 49.60 C +ATOM 994 CG ARG A 952 -15.848 -7.067 0.773 1.00 64.86 C +ATOM 995 CD ARG A 952 -14.945 -7.821 1.768 1.00 76.56 C +ATOM 996 NE ARG A 952 -13.891 -6.983 2.376 1.00 87.65 N +ATOM 997 CZ ARG A 952 -12.724 -7.401 2.906 1.00104.51 C +ATOM 998 NH1 ARG A 952 -12.356 -8.692 2.909 1.00 93.37 N +ATOM 999 NH2 ARG A 952 -11.896 -6.504 3.452 1.00 92.17 N1+ +ATOM 1000 H ARG A 952 -14.304 -4.656 -2.027 1.00 45.43 H +ATOM 1001 HA ARG A 952 -16.098 -6.894 -2.142 1.00 47.25 H +ATOM 1002 HB3 ARG A 952 -14.699 -5.399 0.087 1.00 49.60 H +ATOM 1003 HB2 ARG A 952 -14.228 -6.908 -0.651 1.00 49.60 H +ATOM 1004 HG3 ARG A 952 -16.424 -7.837 0.258 1.00 64.86 H +ATOM 1005 HG2 ARG A 952 -16.583 -6.447 1.288 1.00 64.86 H +ATOM 1006 HD3 ARG A 952 -14.599 -8.767 1.359 1.00 76.56 H +ATOM 1007 HD2 ARG A 952 -15.568 -8.084 2.623 1.00 76.56 H +ATOM 1008 HE ARG A 952 -14.092 -5.993 2.404 1.00 87.65 H +ATOM 1009 HH12 ARG A 952 -11.480 -8.978 3.318 1.00 93.37 H +ATOM 1010 HH11 ARG A 952 -12.954 -9.383 2.479 1.00 93.37 H +ATOM 1011 HH22 ARG A 952 -12.102 -5.512 3.427 1.00 92.17 H +ATOM 1012 HH21 ARG A 952 -11.019 -6.796 3.860 1.00 92.17 H +ATOM 1013 N THR A 953 -17.405 -4.019 -1.209 1.00 47.85 N +ATOM 1014 CA THR A 953 -18.677 -3.318 -0.985 1.00 48.24 C +ATOM 1015 C THR A 953 -19.466 -3.056 -2.288 1.00 50.96 C +ATOM 1016 O THR A 953 -20.682 -2.879 -2.203 1.00 52.21 O +ATOM 1017 CB THR A 953 -18.474 -1.956 -0.266 1.00 56.81 C +ATOM 1018 OG1 THR A 953 -17.730 -1.036 -1.044 1.00 60.06 O +ATOM 1019 CG2 THR A 953 -17.848 -2.084 1.131 1.00 56.45 C +ATOM 1020 H THR A 953 -16.589 -3.433 -1.325 1.00 47.85 H +ATOM 1021 HA THR A 953 -19.311 -3.935 -0.343 1.00 48.24 H +ATOM 1022 HB THR A 953 -19.454 -1.495 -0.125 1.00 56.81 H +ATOM 1023 HG1 THR A 953 -17.586 -0.234 -0.533 1.00 60.06 H +ATOM 1024 HG21 THR A 953 -17.701 -1.106 1.590 1.00 56.45 H +ATOM 1025 HG22 THR A 953 -18.495 -2.661 1.791 1.00 56.45 H +ATOM 1026 HG23 THR A 953 -16.885 -2.588 1.104 1.00 56.45 H +ATOM 1027 N LEU A 954 -18.797 -3.055 -3.456 1.00 45.03 N +ATOM 1028 CA LEU A 954 -19.439 -2.881 -4.761 1.00 43.59 C +ATOM 1029 C LEU A 954 -20.044 -4.203 -5.262 1.00 47.51 C +ATOM 1030 O LEU A 954 -19.404 -5.251 -5.158 1.00 46.90 O +ATOM 1031 CB LEU A 954 -18.413 -2.345 -5.784 1.00 41.91 C +ATOM 1032 CG LEU A 954 -17.940 -0.893 -5.550 1.00 44.98 C +ATOM 1033 CD1 LEU A 954 -16.671 -0.602 -6.363 1.00 43.77 C +ATOM 1034 CD2 LEU A 954 -19.028 0.159 -5.826 1.00 45.62 C +ATOM 1035 H LEU A 954 -17.797 -3.200 -3.460 1.00 45.03 H +ATOM 1036 HA LEU A 954 -20.249 -2.160 -4.656 1.00 43.59 H +ATOM 1037 HB3 LEU A 954 -18.826 -2.409 -6.793 1.00 41.91 H +ATOM 1038 HB2 LEU A 954 -17.547 -3.010 -5.781 1.00 41.91 H +ATOM 1039 HG LEU A 954 -17.682 -0.790 -4.498 1.00 44.98 H +ATOM 1040 HD11 LEU A 954 -16.360 0.436 -6.252 1.00 43.77 H +ATOM 1041 HD12 LEU A 954 -15.840 -1.224 -6.032 1.00 43.77 H +ATOM 1042 HD13 LEU A 954 -16.825 -0.798 -7.424 1.00 43.77 H +ATOM 1043 HD21 LEU A 954 -18.860 1.052 -5.225 1.00 45.62 H +ATOM 1044 HD22 LEU A 954 -19.039 0.461 -6.873 1.00 45.62 H +ATOM 1045 HD23 LEU A 954 -20.025 -0.194 -5.579 1.00 45.62 H +ATOM 1046 N TYR A 955 -21.256 -4.109 -5.829 1.00 44.63 N +ATOM 1047 CA TYR A 955 -21.980 -5.223 -6.430 1.00 45.07 C +ATOM 1048 C TYR A 955 -22.878 -4.673 -7.547 1.00 45.96 C +ATOM 1049 O TYR A 955 -23.872 -4.007 -7.256 1.00 46.41 O +ATOM 1050 CB TYR A 955 -22.763 -5.996 -5.344 1.00 49.65 C +ATOM 1051 CG TYR A 955 -23.411 -7.283 -5.828 1.00 54.91 C +ATOM 1052 CD1 TYR A 955 -22.687 -8.493 -5.779 1.00 57.41 C +ATOM 1053 CD2 TYR A 955 -24.729 -7.278 -6.332 1.00 57.57 C +ATOM 1054 CE1 TYR A 955 -23.276 -9.690 -6.230 1.00 59.75 C +ATOM 1055 CE2 TYR A 955 -25.315 -8.474 -6.792 1.00 60.10 C +ATOM 1056 CZ TYR A 955 -24.590 -9.680 -6.740 1.00 68.68 C +ATOM 1057 OH TYR A 955 -25.162 -10.838 -7.182 1.00 72.06 O +ATOM 1058 H TYR A 955 -21.730 -3.215 -5.853 1.00 44.63 H +ATOM 1059 HA TYR A 955 -21.260 -5.910 -6.880 1.00 45.07 H +ATOM 1060 HB3 TYR A 955 -23.525 -5.357 -4.895 1.00 49.65 H +ATOM 1061 HB2 TYR A 955 -22.088 -6.259 -4.528 1.00 49.65 H +ATOM 1062 HD1 TYR A 955 -21.676 -8.505 -5.398 1.00 57.41 H +ATOM 1063 HD2 TYR A 955 -25.291 -6.357 -6.374 1.00 57.57 H +ATOM 1064 HE1 TYR A 955 -22.715 -10.611 -6.186 1.00 59.75 H +ATOM 1065 HE2 TYR A 955 -26.323 -8.463 -7.181 1.00 60.10 H +ATOM 1066 HH TYR A 955 -24.592 -11.603 -7.083 1.00 72.06 H +ATOM 1067 N HIS A 956 -22.503 -4.959 -8.803 1.00 39.68 N +ATOM 1068 CA HIS A 956 -23.214 -4.526 -10.006 1.00 38.26 C +ATOM 1069 C HIS A 956 -22.881 -5.467 -11.171 1.00 41.07 C +ATOM 1070 O HIS A 956 -21.788 -6.034 -11.207 1.00 39.48 O +ATOM 1071 CB HIS A 956 -22.830 -3.065 -10.334 1.00 37.69 C +ATOM 1072 CG HIS A 956 -23.823 -2.334 -11.199 1.00 40.30 C +ATOM 1073 ND1 HIS A 956 -23.673 -2.217 -12.584 1.00 40.74 N +ATOM 1074 CD2 HIS A 956 -24.986 -1.693 -10.822 1.00 42.24 C +ATOM 1075 CE1 HIS A 956 -24.729 -1.521 -12.983 1.00 40.29 C +ATOM 1076 NE2 HIS A 956 -25.539 -1.181 -11.982 1.00 41.53 N +ATOM 1077 H HIS A 956 -21.671 -5.515 -8.961 1.00 39.68 H +ATOM 1078 HA HIS A 956 -24.285 -4.588 -9.803 1.00 38.26 H +ATOM 1079 HB3 HIS A 956 -21.848 -3.018 -10.807 1.00 37.69 H +ATOM 1080 HB2 HIS A 956 -22.740 -2.493 -9.414 1.00 37.69 H +ATOM 1081 HD2 HIS A 956 -25.444 -1.565 -9.853 1.00 42.24 H +ATOM 1082 HE1 HIS A 956 -24.911 -1.249 -14.010 1.00 40.29 H +ATOM 1083 HE2 HIS A 956 -26.396 -0.652 -12.059 1.00 41.53 H +ATOM 1084 N GLU A 957 -23.816 -5.578 -12.130 1.00 37.79 N +ATOM 1085 CA GLU A 957 -23.647 -6.353 -13.363 1.00 37.07 C +ATOM 1086 C GLU A 957 -22.575 -5.797 -14.324 1.00 38.36 C +ATOM 1087 O GLU A 957 -22.065 -6.566 -15.140 1.00 38.29 O +ATOM 1088 CB GLU A 957 -25.002 -6.521 -14.084 1.00 39.83 C +ATOM 1089 CG GLU A 957 -25.758 -5.201 -14.383 1.00 51.33 C +ATOM 1090 CD GLU A 957 -26.961 -5.326 -15.337 1.00 75.08 C +ATOM 1091 OE1 GLU A 957 -27.734 -4.343 -15.384 1.00 76.02 O +ATOM 1092 OE2 GLU A 957 -27.101 -6.369 -16.016 1.00 61.54 O1- +ATOM 1093 H GLU A 957 -24.685 -5.071 -12.043 1.00 37.79 H +ATOM 1094 HA GLU A 957 -23.310 -7.350 -13.072 1.00 37.07 H +ATOM 1095 HB3 GLU A 957 -25.643 -7.179 -13.495 1.00 39.83 H +ATOM 1096 HB2 GLU A 957 -24.817 -7.057 -15.016 1.00 39.83 H +ATOM 1097 HG3 GLU A 957 -25.074 -4.476 -14.820 1.00 51.33 H +ATOM 1098 HG2 GLU A 957 -26.103 -4.761 -13.446 1.00 51.33 H +ATOM 1099 N HIS A 958 -22.251 -4.497 -14.202 1.00 33.06 N +ATOM 1100 CA HIS A 958 -21.248 -3.795 -15.007 1.00 30.23 C +ATOM 1101 C HIS A 958 -20.035 -3.354 -14.172 1.00 34.52 C +ATOM 1102 O HIS A 958 -19.356 -2.397 -14.543 1.00 33.24 O +ATOM 1103 CB HIS A 958 -21.902 -2.634 -15.784 1.00 29.49 C +ATOM 1104 CG HIS A 958 -23.101 -3.035 -16.607 1.00 32.84 C +ATOM 1105 ND1 HIS A 958 -23.102 -4.140 -17.441 1.00 34.50 N +ATOM 1106 CD2 HIS A 958 -24.371 -2.512 -16.690 1.00 35.61 C +ATOM 1107 CE1 HIS A 958 -24.330 -4.251 -17.949 1.00 34.74 C +ATOM 1108 NE2 HIS A 958 -25.150 -3.291 -17.543 1.00 35.88 N +ATOM 1109 H HIS A 958 -22.732 -3.932 -13.515 1.00 33.06 H +ATOM 1110 HA HIS A 958 -20.843 -4.487 -15.744 1.00 30.23 H +ATOM 1111 HB3 HIS A 958 -21.173 -2.190 -16.463 1.00 29.49 H +ATOM 1112 HB2 HIS A 958 -22.209 -1.845 -15.097 1.00 29.49 H +ATOM 1113 HD1 HIS A 958 -22.316 -4.751 -17.619 1.00 34.50 H +ATOM 1114 HD2 HIS A 958 -24.792 -1.657 -16.189 1.00 35.61 H +ATOM 1115 HE1 HIS A 958 -24.629 -5.033 -18.632 1.00 34.74 H +ATOM 1116 N ILE A 959 -19.748 -4.104 -13.099 1.00 33.55 N +ATOM 1117 CA ILE A 959 -18.501 -4.070 -12.338 1.00 33.44 C +ATOM 1118 C ILE A 959 -18.043 -5.531 -12.151 1.00 38.25 C +ATOM 1119 O ILE A 959 -18.890 -6.408 -11.969 1.00 38.75 O +ATOM 1120 CB ILE A 959 -18.682 -3.354 -10.957 1.00 37.20 C +ATOM 1121 CG1 ILE A 959 -18.889 -1.832 -11.169 1.00 36.98 C +ATOM 1122 CG2 ILE A 959 -17.533 -3.599 -9.952 1.00 38.30 C +ATOM 1123 CD1 ILE A 959 -19.214 -1.037 -9.897 1.00 43.20 C +ATOM 1124 H ILE A 959 -20.370 -4.864 -12.857 1.00 33.55 H +ATOM 1125 HA ILE A 959 -17.735 -3.550 -12.912 1.00 33.44 H +ATOM 1126 HB ILE A 959 -19.591 -3.744 -10.497 1.00 37.20 H +ATOM 1127 HG13 ILE A 959 -19.697 -1.658 -11.879 1.00 36.98 H +ATOM 1128 HG12 ILE A 959 -17.996 -1.407 -11.627 1.00 36.98 H +ATOM 1129 HG21 ILE A 959 -17.652 -3.020 -9.037 1.00 38.30 H +ATOM 1130 HG22 ILE A 959 -17.485 -4.639 -9.634 1.00 38.30 H +ATOM 1131 HG23 ILE A 959 -16.569 -3.339 -10.386 1.00 38.30 H +ATOM 1132 HD11 ILE A 959 -19.708 -0.099 -10.152 1.00 43.20 H +ATOM 1133 HD12 ILE A 959 -19.873 -1.596 -9.232 1.00 43.20 H +ATOM 1134 HD13 ILE A 959 -18.310 -0.782 -9.345 1.00 43.20 H +ATOM 1135 N ILE A 960 -16.718 -5.772 -12.203 1.00 34.04 N +ATOM 1136 CA ILE A 960 -16.106 -7.087 -11.974 1.00 34.30 C +ATOM 1137 C ILE A 960 -16.407 -7.597 -10.547 1.00 39.83 C +ATOM 1138 O ILE A 960 -16.175 -6.875 -9.576 1.00 39.81 O +ATOM 1139 CB ILE A 960 -14.565 -7.080 -12.229 1.00 35.69 C +ATOM 1140 CG1 ILE A 960 -13.989 -8.518 -12.265 1.00 36.05 C +ATOM 1141 CG2 ILE A 960 -13.760 -6.195 -11.249 1.00 35.48 C +ATOM 1142 CD1 ILE A 960 -12.573 -8.639 -12.854 1.00 37.96 C +ATOM 1143 H ILE A 960 -16.078 -5.006 -12.373 1.00 34.04 H +ATOM 1144 HA ILE A 960 -16.564 -7.769 -12.694 1.00 34.30 H +ATOM 1145 HB ILE A 960 -14.426 -6.656 -13.225 1.00 35.69 H +ATOM 1146 HG13 ILE A 960 -14.651 -9.150 -12.857 1.00 36.05 H +ATOM 1147 HG12 ILE A 960 -13.996 -8.948 -11.263 1.00 36.05 H +ATOM 1148 HG21 ILE A 960 -12.740 -6.036 -11.596 1.00 35.48 H +ATOM 1149 HG22 ILE A 960 -14.216 -5.213 -11.131 1.00 35.48 H +ATOM 1150 HG23 ILE A 960 -13.684 -6.649 -10.261 1.00 35.48 H +ATOM 1151 HD11 ILE A 960 -11.939 -9.262 -12.223 1.00 37.96 H +ATOM 1152 HD12 ILE A 960 -12.601 -9.102 -13.839 1.00 37.96 H +ATOM 1153 HD13 ILE A 960 -12.075 -7.677 -12.968 1.00 37.96 H +ATOM 1154 N LYS A 961 -16.985 -8.803 -10.455 1.00 38.47 N +ATOM 1155 CA LYS A 961 -17.509 -9.333 -9.201 1.00 40.15 C +ATOM 1156 C LYS A 961 -16.382 -9.868 -8.306 1.00 44.21 C +ATOM 1157 O LYS A 961 -15.551 -10.659 -8.757 1.00 42.58 O +ATOM 1158 CB LYS A 961 -18.572 -10.415 -9.475 1.00 43.99 C +ATOM 1159 CG LYS A 961 -19.529 -10.613 -8.282 1.00 65.82 C +ATOM 1160 CD LYS A 961 -20.373 -11.892 -8.363 1.00 82.27 C +ATOM 1161 CE LYS A 961 -19.586 -13.144 -7.940 1.00 98.09 C +ATOM 1162 NZ LYS A 961 -20.437 -14.346 -7.953 1.00108.33 N1+ +ATOM 1163 H LYS A 961 -17.162 -9.351 -11.289 1.00 38.47 H +ATOM 1164 HA LYS A 961 -18.007 -8.515 -8.676 1.00 40.15 H +ATOM 1165 HB3 LYS A 961 -18.087 -11.350 -9.755 1.00 43.99 H +ATOM 1166 HB2 LYS A 961 -19.180 -10.126 -10.333 1.00 43.99 H +ATOM 1167 HG3 LYS A 961 -20.200 -9.754 -8.235 1.00 65.82 H +ATOM 1168 HG2 LYS A 961 -18.984 -10.607 -7.338 1.00 65.82 H +ATOM 1169 HD3 LYS A 961 -20.744 -12.013 -9.382 1.00 82.27 H +ATOM 1170 HD2 LYS A 961 -21.255 -11.771 -7.732 1.00 82.27 H +ATOM 1171 HE3 LYS A 961 -19.189 -13.016 -6.932 1.00 98.09 H +ATOM 1172 HE2 LYS A 961 -18.734 -13.309 -8.600 1.00 98.09 H +ATOM 1173 HZ1 LYS A 961 -20.781 -14.504 -8.890 1.00108.33 H +ATOM 1174 HZ2 LYS A 961 -19.898 -15.146 -7.651 1.00108.33 H +ATOM 1175 HZ3 LYS A 961 -21.218 -14.215 -7.326 1.00108.33 H +ATOM 1176 N TYR A 962 -16.429 -9.442 -7.036 1.00 42.43 N +ATOM 1177 CA TYR A 962 -15.611 -9.940 -5.938 1.00 43.53 C +ATOM 1178 C TYR A 962 -16.005 -11.389 -5.596 1.00 47.09 C +ATOM 1179 O TYR A 962 -17.144 -11.624 -5.191 1.00 48.07 O +ATOM 1180 CB TYR A 962 -15.810 -8.977 -4.746 1.00 46.00 C +ATOM 1181 CG TYR A 962 -15.059 -9.322 -3.474 1.00 48.99 C +ATOM 1182 CD1 TYR A 962 -13.701 -8.970 -3.344 1.00 50.72 C +ATOM 1183 CD2 TYR A 962 -15.717 -9.979 -2.412 1.00 51.43 C +ATOM 1184 CE1 TYR A 962 -12.998 -9.289 -2.166 1.00 52.08 C +ATOM 1185 CE2 TYR A 962 -15.015 -10.294 -1.234 1.00 53.15 C +ATOM 1186 CZ TYR A 962 -13.652 -9.960 -1.116 1.00 59.98 C +ATOM 1187 OH TYR A 962 -12.962 -10.301 0.010 1.00 63.78 O +ATOM 1188 H TYR A 962 -17.143 -8.777 -6.774 1.00 42.43 H +ATOM 1189 HA TYR A 962 -14.563 -9.908 -6.243 1.00 43.53 H +ATOM 1190 HB3 TYR A 962 -16.872 -8.900 -4.504 1.00 46.00 H +ATOM 1191 HB2 TYR A 962 -15.510 -7.972 -5.043 1.00 46.00 H +ATOM 1192 HD1 TYR A 962 -13.200 -8.455 -4.150 1.00 50.72 H +ATOM 1193 HD2 TYR A 962 -16.759 -10.248 -2.503 1.00 51.43 H +ATOM 1194 HE1 TYR A 962 -11.956 -9.026 -2.073 1.00 52.08 H +ATOM 1195 HE2 TYR A 962 -15.520 -10.808 -0.429 1.00 53.15 H +ATOM 1196 HH TYR A 962 -12.022 -10.110 -0.061 1.00 63.78 H +ATOM 1197 N LYS A 963 -15.059 -12.325 -5.770 1.00 42.37 N +ATOM 1198 CA LYS A 963 -15.207 -13.725 -5.363 1.00 42.56 C +ATOM 1199 C LYS A 963 -14.896 -13.911 -3.868 1.00 48.47 C +ATOM 1200 O LYS A 963 -15.621 -14.644 -3.197 1.00 50.00 O +ATOM 1201 CB LYS A 963 -14.278 -14.612 -6.217 1.00 43.06 C +ATOM 1202 CG LYS A 963 -14.768 -14.924 -7.643 1.00 48.30 C +ATOM 1203 CD LYS A 963 -15.649 -16.181 -7.740 1.00 61.25 C +ATOM 1204 CE LYS A 963 -15.981 -16.553 -9.198 1.00 72.82 C +ATOM 1205 NZ LYS A 963 -16.609 -17.883 -9.309 1.00 84.70 N1+ +ATOM 1206 H LYS A 963 -14.147 -12.057 -6.113 1.00 42.37 H +ATOM 1207 HA LYS A 963 -16.237 -14.042 -5.537 1.00 42.56 H +ATOM 1208 HB3 LYS A 963 -14.089 -15.559 -5.714 1.00 43.06 H +ATOM 1209 HB2 LYS A 963 -13.307 -14.128 -6.275 1.00 43.06 H +ATOM 1210 HG3 LYS A 963 -13.891 -15.082 -8.269 1.00 48.30 H +ATOM 1211 HG2 LYS A 963 -15.290 -14.063 -8.063 1.00 48.30 H +ATOM 1212 HD3 LYS A 963 -16.571 -16.021 -7.177 1.00 61.25 H +ATOM 1213 HD2 LYS A 963 -15.134 -17.013 -7.256 1.00 61.25 H +ATOM 1214 HE3 LYS A 963 -15.072 -16.570 -9.801 1.00 72.82 H +ATOM 1215 HE2 LYS A 963 -16.637 -15.803 -9.640 1.00 72.82 H +ATOM 1216 HZ1 LYS A 963 -17.477 -17.900 -8.792 1.00 84.70 H +ATOM 1217 HZ2 LYS A 963 -16.794 -18.093 -10.280 1.00 84.70 H +ATOM 1218 HZ3 LYS A 963 -15.985 -18.585 -8.937 1.00 84.70 H +ATOM 1219 N GLY A 964 -13.829 -13.257 -3.383 1.00 44.37 N +ATOM 1220 CA GLY A 964 -13.323 -13.424 -2.026 1.00 45.35 C +ATOM 1221 C GLY A 964 -11.877 -12.921 -1.975 1.00 49.58 C +ATOM 1222 O GLY A 964 -11.437 -12.154 -2.833 1.00 45.71 O +ATOM 1223 H GLY A 964 -13.284 -12.662 -3.993 1.00 44.37 H +ATOM 1224 HA3 GLY A 964 -13.347 -14.476 -1.735 1.00 45.35 H +ATOM 1225 HA2 GLY A 964 -13.938 -12.872 -1.317 1.00 45.35 H +ATOM 1226 N CYS A 965 -11.142 -13.354 -0.942 1.00 49.54 N +ATOM 1227 CA CYS A 965 -9.711 -13.102 -0.775 1.00 51.02 C +ATOM 1228 C CYS A 965 -8.996 -14.422 -0.467 1.00 57.60 C +ATOM 1229 O CYS A 965 -9.612 -15.356 0.041 1.00 57.77 O +ATOM 1230 CB CYS A 965 -9.422 -12.067 0.332 1.00 52.68 C +ATOM 1231 SG CYS A 965 -9.636 -10.386 -0.310 1.00 55.96 S +ATOM 1232 H CYS A 965 -11.563 -13.968 -0.256 1.00 49.54 H +ATOM 1233 HA CYS A 965 -9.296 -12.746 -1.718 1.00 51.02 H +ATOM 1234 HB3 CYS A 965 -8.392 -12.140 0.685 1.00 52.68 H +ATOM 1235 HB2 CYS A 965 -10.067 -12.220 1.198 1.00 52.68 H +ATOM 1236 HG CYS A 965 -8.583 -10.420 -1.134 1.00 55.96 H +ATOM 1237 N CYS A 966 -7.692 -14.456 -0.772 1.00 56.83 N +ATOM 1238 CA CYS A 966 -6.805 -15.580 -0.502 1.00 59.37 C +ATOM 1239 C CYS A 966 -5.683 -15.108 0.432 1.00 64.61 C +ATOM 1240 O CYS A 966 -5.062 -14.082 0.156 1.00 62.66 O +ATOM 1241 CB CYS A 966 -6.272 -16.191 -1.819 1.00 59.95 C +ATOM 1242 SG CYS A 966 -5.029 -17.485 -1.550 1.00 65.77 S +ATOM 1243 H CYS A 966 -7.258 -13.640 -1.184 1.00 56.83 H +ATOM 1244 HA CYS A 966 -7.354 -16.357 0.027 1.00 59.37 H +ATOM 1245 HB3 CYS A 966 -5.831 -15.424 -2.450 1.00 59.95 H +ATOM 1246 HB2 CYS A 966 -7.087 -16.620 -2.398 1.00 59.95 H +ATOM 1247 HG CYS A 966 -5.857 -18.345 -0.948 1.00 65.77 H +ATOM 1248 N GLU A 967 -5.426 -15.892 1.494 1.00 64.28 N +ATOM 1249 CA GLU A 967 -4.283 -15.721 2.391 1.00 65.86 C +ATOM 1250 C GLU A 967 -2.975 -15.999 1.629 1.00 70.57 C +ATOM 1251 O GLU A 967 -2.751 -17.136 1.211 1.00 70.73 O +ATOM 1252 CB GLU A 967 -4.428 -16.676 3.598 1.00 69.10 C +ATOM 1253 CG GLU A 967 -3.295 -16.538 4.658 1.00 81.26 C +ATOM 1254 CD GLU A 967 -2.826 -17.831 5.353 1.00 98.19 C +ATOM 1255 OE1 GLU A 967 -1.801 -17.730 6.063 1.00 78.88 O +ATOM 1256 OE2 GLU A 967 -3.464 -18.894 5.180 1.00 93.22 O1- +ATOM 1257 H GLU A 967 -5.982 -16.721 1.646 1.00 64.28 H +ATOM 1258 HA GLU A 967 -4.283 -14.692 2.759 1.00 65.86 H +ATOM 1259 HB3 GLU A 967 -4.499 -17.693 3.209 1.00 69.10 H +ATOM 1260 HB2 GLU A 967 -5.384 -16.491 4.089 1.00 69.10 H +ATOM 1261 HG3 GLU A 967 -3.630 -15.847 5.432 1.00 81.26 H +ATOM 1262 HG2 GLU A 967 -2.410 -16.068 4.229 1.00 81.26 H +ATOM 1263 N ASP A 968 -2.144 -14.957 1.484 1.00 66.99 N +ATOM 1264 CA ASP A 968 -0.817 -15.059 0.892 1.00 67.07 C +ATOM 1265 C ASP A 968 0.184 -15.081 2.058 1.00 72.70 C +ATOM 1266 O ASP A 968 0.386 -14.057 2.713 1.00 72.95 O +ATOM 1267 CB ASP A 968 -0.559 -13.895 -0.103 1.00 67.90 C +ATOM 1268 CG ASP A 968 0.534 -14.114 -1.165 1.00 83.41 C +ATOM 1269 OD1 ASP A 968 1.215 -15.164 -1.136 1.00 85.94 O +ATOM 1270 OD2 ASP A 968 0.685 -13.199 -2.003 1.00 90.83 O1- +ATOM 1271 H ASP A 968 -2.392 -14.050 1.856 1.00 66.99 H +ATOM 1272 HA ASP A 968 -0.740 -16.001 0.345 1.00 67.07 H +ATOM 1273 HB3 ASP A 968 -0.315 -12.979 0.435 1.00 67.90 H +ATOM 1274 HB2 ASP A 968 -1.495 -13.671 -0.612 1.00 67.90 H +ATOM 1275 N ALA A 969 0.771 -16.267 2.298 1.00 69.93 N +ATOM 1276 CA ALA A 969 1.805 -16.494 3.312 1.00 70.98 C +ATOM 1277 C ALA A 969 3.136 -15.798 2.970 1.00 74.28 C +ATOM 1278 O ALA A 969 3.801 -15.299 3.878 1.00 74.55 O +ATOM 1279 CB ALA A 969 2.001 -18.004 3.502 1.00 72.54 C +ATOM 1280 H ALA A 969 0.522 -17.064 1.732 1.00 69.93 H +ATOM 1281 HA ALA A 969 1.445 -16.080 4.256 1.00 70.98 H +ATOM 1282 HB1 ALA A 969 2.755 -18.212 4.263 1.00 72.54 H +ATOM 1283 HB2 ALA A 969 1.074 -18.479 3.825 1.00 72.54 H +ATOM 1284 HB3 ALA A 969 2.319 -18.488 2.577 1.00 72.54 H +ATOM 1285 N GLY A 970 3.456 -15.719 1.666 1.00 69.45 N +ATOM 1286 CA GLY A 970 4.487 -14.836 1.124 1.00 69.02 C +ATOM 1287 C GLY A 970 3.896 -13.424 0.996 1.00 72.14 C +ATOM 1288 O GLY A 970 2.683 -13.260 0.898 1.00 71.87 O +ATOM 1289 H GLY A 970 2.832 -16.139 0.991 1.00 69.45 H +ATOM 1290 HA3 GLY A 970 4.783 -15.193 0.138 1.00 69.02 H +ATOM 1291 HA2 GLY A 970 5.376 -14.832 1.758 1.00 69.02 H +ATOM 1292 N ALA A 971 4.755 -12.392 1.022 1.00 67.87 N +ATOM 1293 CA ALA A 971 4.402 -10.963 0.976 1.00 66.36 C +ATOM 1294 C ALA A 971 3.646 -10.418 2.210 1.00 68.68 C +ATOM 1295 O ALA A 971 3.609 -9.200 2.357 1.00 67.93 O +ATOM 1296 CB ALA A 971 3.638 -10.614 -0.322 1.00 65.39 C +ATOM 1297 H ALA A 971 5.742 -12.588 1.108 1.00 67.87 H +ATOM 1298 HA ALA A 971 5.355 -10.434 0.945 1.00 66.36 H +ATOM 1299 HB1 ALA A 971 3.530 -9.535 -0.440 1.00 65.39 H +ATOM 1300 HB2 ALA A 971 4.163 -10.985 -1.202 1.00 65.39 H +ATOM 1301 HB3 ALA A 971 2.632 -11.034 -0.341 1.00 65.39 H +ATOM 1302 N ALA A 972 3.073 -11.288 3.066 1.00 64.62 N +ATOM 1303 CA ALA A 972 2.295 -10.978 4.273 1.00 64.42 C +ATOM 1304 C ALA A 972 1.103 -10.044 3.981 1.00 65.37 C +ATOM 1305 O ALA A 972 1.060 -8.918 4.481 1.00 65.17 O +ATOM 1306 CB ALA A 972 3.226 -10.439 5.378 1.00 66.93 C +ATOM 1307 H ALA A 972 3.135 -12.273 2.846 1.00 64.62 H +ATOM 1308 HA ALA A 972 1.877 -11.923 4.622 1.00 64.42 H +ATOM 1309 HB1 ALA A 972 2.680 -10.272 6.307 1.00 66.93 H +ATOM 1310 HB2 ALA A 972 4.023 -11.151 5.596 1.00 66.93 H +ATOM 1311 HB3 ALA A 972 3.695 -9.496 5.096 1.00 66.93 H +ATOM 1312 N SER A 973 0.185 -10.520 3.126 1.00 59.44 N +ATOM 1313 CA SER A 973 -0.931 -9.739 2.590 1.00 57.90 C +ATOM 1314 C SER A 973 -2.074 -10.654 2.116 1.00 59.01 C +ATOM 1315 O SER A 973 -1.920 -11.875 2.084 1.00 59.49 O +ATOM 1316 CB SER A 973 -0.402 -8.797 1.477 1.00 60.76 C +ATOM 1317 OG SER A 973 0.029 -9.507 0.331 1.00 68.97 O +ATOM 1318 H SER A 973 0.269 -11.464 2.772 1.00 59.44 H +ATOM 1319 HA SER A 973 -1.338 -9.129 3.398 1.00 57.90 H +ATOM 1320 HB3 SER A 973 0.422 -8.181 1.838 1.00 60.76 H +ATOM 1321 HB2 SER A 973 -1.185 -8.104 1.166 1.00 60.76 H +ATOM 1322 HG SER A 973 0.797 -10.034 0.570 1.00 68.97 H +ATOM 1323 N LEU A 974 -3.203 -10.032 1.742 1.00 52.28 N +ATOM 1324 CA LEU A 974 -4.301 -10.696 1.040 1.00 50.34 C +ATOM 1325 C LEU A 974 -4.107 -10.531 -0.470 1.00 50.70 C +ATOM 1326 O LEU A 974 -3.777 -9.435 -0.921 1.00 49.90 O +ATOM 1327 CB LEU A 974 -5.651 -10.057 1.441 1.00 50.33 C +ATOM 1328 CG LEU A 974 -6.130 -10.387 2.870 1.00 55.89 C +ATOM 1329 CD1 LEU A 974 -7.386 -9.562 3.226 1.00 55.99 C +ATOM 1330 CD2 LEU A 974 -6.346 -11.902 3.083 1.00 57.89 C +ATOM 1331 H LEU A 974 -3.268 -9.027 1.809 1.00 52.28 H +ATOM 1332 HA LEU A 974 -4.315 -11.760 1.277 1.00 50.34 H +ATOM 1333 HB3 LEU A 974 -6.428 -10.379 0.745 1.00 50.33 H +ATOM 1334 HB2 LEU A 974 -5.579 -8.975 1.321 1.00 50.33 H +ATOM 1335 HG LEU A 974 -5.344 -10.071 3.558 1.00 55.89 H +ATOM 1336 HD11 LEU A 974 -7.235 -9.008 4.153 1.00 55.99 H +ATOM 1337 HD12 LEU A 974 -7.631 -8.832 2.454 1.00 55.99 H +ATOM 1338 HD13 LEU A 974 -8.273 -10.181 3.360 1.00 55.99 H +ATOM 1339 HD21 LEU A 974 -7.269 -12.127 3.616 1.00 57.89 H +ATOM 1340 HD22 LEU A 974 -6.384 -12.448 2.140 1.00 57.89 H +ATOM 1341 HD23 LEU A 974 -5.531 -12.327 3.669 1.00 57.89 H +ATOM 1342 N GLN A 975 -4.397 -11.600 -1.221 1.00 44.54 N +ATOM 1343 CA GLN A 975 -4.655 -11.543 -2.657 1.00 42.17 C +ATOM 1344 C GLN A 975 -6.158 -11.326 -2.883 1.00 43.56 C +ATOM 1345 O GLN A 975 -6.970 -11.925 -2.179 1.00 42.93 O +ATOM 1346 CB GLN A 975 -4.189 -12.848 -3.318 1.00 43.83 C +ATOM 1347 CG GLN A 975 -2.664 -12.968 -3.441 1.00 59.19 C +ATOM 1348 CD GLN A 975 -2.250 -14.348 -3.952 1.00 77.91 C +ATOM 1349 OE1 GLN A 975 -1.887 -14.506 -5.115 1.00 74.64 O +ATOM 1350 NE2 GLN A 975 -2.322 -15.360 -3.083 1.00 71.32 N +ATOM 1351 H GLN A 975 -4.644 -12.471 -0.766 1.00 44.54 H +ATOM 1352 HA GLN A 975 -4.103 -10.718 -3.108 1.00 42.17 H +ATOM 1353 HB3 GLN A 975 -4.619 -12.914 -4.315 1.00 43.83 H +ATOM 1354 HB2 GLN A 975 -4.585 -13.690 -2.755 1.00 43.83 H +ATOM 1355 HG3 GLN A 975 -2.188 -12.782 -2.481 1.00 59.19 H +ATOM 1356 HG2 GLN A 975 -2.285 -12.203 -4.117 1.00 59.19 H +ATOM 1357 HE22 GLN A 975 -2.093 -16.297 -3.376 1.00 71.32 H +ATOM 1358 HE21 GLN A 975 -2.625 -15.197 -2.133 1.00 71.32 H +ATOM 1359 N LEU A 976 -6.491 -10.482 -3.867 1.00 37.72 N +ATOM 1360 CA LEU A 976 -7.852 -10.128 -4.254 1.00 36.76 C +ATOM 1361 C LEU A 976 -8.329 -11.092 -5.349 1.00 38.66 C +ATOM 1362 O LEU A 976 -7.954 -10.920 -6.510 1.00 37.25 O +ATOM 1363 CB LEU A 976 -7.834 -8.653 -4.716 1.00 36.56 C +ATOM 1364 CG LEU A 976 -9.166 -8.061 -5.224 1.00 41.61 C +ATOM 1365 CD1 LEU A 976 -10.299 -8.193 -4.189 1.00 43.42 C +ATOM 1366 CD2 LEU A 976 -8.963 -6.603 -5.692 1.00 42.85 C +ATOM 1367 H LEU A 976 -5.756 -10.081 -4.436 1.00 37.72 H +ATOM 1368 HA LEU A 976 -8.514 -10.217 -3.390 1.00 36.76 H +ATOM 1369 HB3 LEU A 976 -7.107 -8.557 -5.519 1.00 36.56 H +ATOM 1370 HB2 LEU A 976 -7.456 -8.034 -3.902 1.00 36.56 H +ATOM 1371 HG LEU A 976 -9.473 -8.622 -6.106 1.00 41.61 H +ATOM 1372 HD11 LEU A 976 -10.947 -7.318 -4.156 1.00 43.42 H +ATOM 1373 HD12 LEU A 976 -10.926 -9.051 -4.432 1.00 43.42 H +ATOM 1374 HD13 LEU A 976 -9.915 -8.345 -3.181 1.00 43.42 H +ATOM 1375 HD21 LEU A 976 -9.584 -5.894 -5.144 1.00 42.85 H +ATOM 1376 HD22 LEU A 976 -7.931 -6.271 -5.572 1.00 42.85 H +ATOM 1377 HD23 LEU A 976 -9.206 -6.499 -6.750 1.00 42.85 H +ATOM 1378 N VAL A 977 -9.138 -12.089 -4.958 1.00 35.03 N +ATOM 1379 CA VAL A 977 -9.724 -13.057 -5.883 1.00 34.91 C +ATOM 1380 C VAL A 977 -10.996 -12.446 -6.501 1.00 38.85 C +ATOM 1381 O VAL A 977 -11.900 -12.026 -5.777 1.00 39.08 O +ATOM 1382 CB VAL A 977 -10.087 -14.404 -5.192 1.00 39.71 C +ATOM 1383 CG1 VAL A 977 -10.566 -15.482 -6.190 1.00 39.45 C +ATOM 1384 CG2 VAL A 977 -8.902 -14.966 -4.383 1.00 39.89 C +ATOM 1385 H VAL A 977 -9.430 -12.158 -3.993 1.00 35.03 H +ATOM 1386 HA VAL A 977 -9.008 -13.276 -6.676 1.00 34.91 H +ATOM 1387 HB VAL A 977 -10.904 -14.236 -4.489 1.00 39.71 H +ATOM 1388 HG11 VAL A 977 -10.844 -16.399 -5.671 1.00 39.45 H +ATOM 1389 HG12 VAL A 977 -11.431 -15.171 -6.772 1.00 39.45 H +ATOM 1390 HG13 VAL A 977 -9.781 -15.736 -6.900 1.00 39.45 H +ATOM 1391 HG21 VAL A 977 -9.154 -15.924 -3.930 1.00 39.89 H +ATOM 1392 HG22 VAL A 977 -8.025 -15.118 -5.013 1.00 39.89 H +ATOM 1393 HG23 VAL A 977 -8.613 -14.298 -3.573 1.00 39.89 H +ATOM 1394 N MET A 978 -11.018 -12.399 -7.838 1.00 34.03 N +ATOM 1395 CA MET A 978 -12.116 -11.894 -8.659 1.00 34.32 C +ATOM 1396 C MET A 978 -12.540 -12.991 -9.642 1.00 36.69 C +ATOM 1397 O MET A 978 -11.821 -13.977 -9.818 1.00 35.63 O +ATOM 1398 CB MET A 978 -11.649 -10.646 -9.444 1.00 36.81 C +ATOM 1399 CG MET A 978 -11.004 -9.540 -8.591 1.00 41.50 C +ATOM 1400 SD MET A 978 -10.346 -8.138 -9.537 1.00 45.78 S +ATOM 1401 CE MET A 978 -8.928 -8.929 -10.347 1.00 42.96 C +ATOM 1402 H MET A 978 -10.223 -12.747 -8.359 1.00 34.03 H +ATOM 1403 HA MET A 978 -12.975 -11.632 -8.039 1.00 34.32 H +ATOM 1404 HB3 MET A 978 -12.505 -10.218 -9.965 1.00 36.81 H +ATOM 1405 HB2 MET A 978 -10.954 -10.945 -10.228 1.00 36.81 H +ATOM 1406 HG3 MET A 978 -10.178 -9.937 -8.001 1.00 41.50 H +ATOM 1407 HG2 MET A 978 -11.737 -9.160 -7.880 1.00 41.50 H +ATOM 1408 HE1 MET A 978 -8.302 -8.176 -10.828 1.00 42.96 H +ATOM 1409 HE2 MET A 978 -8.324 -9.468 -9.617 1.00 42.96 H +ATOM 1410 HE3 MET A 978 -9.259 -9.632 -11.111 1.00 42.96 H +ATOM 1411 N GLU A 979 -13.693 -12.790 -10.299 1.00 33.63 N +ATOM 1412 CA GLU A 979 -14.130 -13.636 -11.410 1.00 33.95 C +ATOM 1413 C GLU A 979 -13.221 -13.446 -12.639 1.00 35.56 C +ATOM 1414 O GLU A 979 -12.738 -12.338 -12.885 1.00 32.73 O +ATOM 1415 CB GLU A 979 -15.609 -13.338 -11.739 1.00 36.17 C +ATOM 1416 CG GLU A 979 -15.894 -11.923 -12.303 1.00 42.68 C +ATOM 1417 CD GLU A 979 -17.361 -11.629 -12.647 1.00 58.73 C +ATOM 1418 OE1 GLU A 979 -18.205 -12.552 -12.608 1.00 57.48 O +ATOM 1419 OE2 GLU A 979 -17.624 -10.443 -12.936 1.00 43.43 O1- +ATOM 1420 H GLU A 979 -14.249 -11.967 -10.111 1.00 33.63 H +ATOM 1421 HA GLU A 979 -14.062 -14.677 -11.086 1.00 33.95 H +ATOM 1422 HB3 GLU A 979 -16.207 -13.493 -10.839 1.00 36.17 H +ATOM 1423 HB2 GLU A 979 -15.955 -14.086 -12.454 1.00 36.17 H +ATOM 1424 HG3 GLU A 979 -15.327 -11.765 -13.220 1.00 42.68 H +ATOM 1425 HG2 GLU A 979 -15.548 -11.173 -11.592 1.00 42.68 H +ATOM 1426 N TYR A 980 -13.041 -14.533 -13.403 1.00 33.04 N +ATOM 1427 CA TYR A 980 -12.430 -14.495 -14.727 1.00 34.05 C +ATOM 1428 C TYR A 980 -13.478 -14.021 -15.747 1.00 39.90 C +ATOM 1429 O TYR A 980 -14.466 -14.722 -15.961 1.00 41.17 O +ATOM 1430 CB TYR A 980 -11.863 -15.890 -15.056 1.00 36.60 C +ATOM 1431 CG TYR A 980 -11.327 -16.057 -16.466 1.00 38.89 C +ATOM 1432 CD1 TYR A 980 -10.177 -15.349 -16.872 1.00 40.20 C +ATOM 1433 CD2 TYR A 980 -11.976 -16.920 -17.373 1.00 40.57 C +ATOM 1434 CE1 TYR A 980 -9.670 -15.518 -18.174 1.00 41.79 C +ATOM 1435 CE2 TYR A 980 -11.474 -17.080 -18.678 1.00 41.35 C +ATOM 1436 CZ TYR A 980 -10.320 -16.380 -19.078 1.00 46.65 C +ATOM 1437 OH TYR A 980 -9.833 -16.537 -20.343 1.00 46.21 O +ATOM 1438 H TYR A 980 -13.466 -15.409 -13.137 1.00 33.04 H +ATOM 1439 HA TYR A 980 -11.594 -13.793 -14.715 1.00 34.05 H +ATOM 1440 HB3 TYR A 980 -12.636 -16.643 -14.895 1.00 36.60 H +ATOM 1441 HB2 TYR A 980 -11.061 -16.132 -14.357 1.00 36.60 H +ATOM 1442 HD1 TYR A 980 -9.674 -14.686 -16.183 1.00 40.20 H +ATOM 1443 HD2 TYR A 980 -12.862 -17.462 -17.074 1.00 40.57 H +ATOM 1444 HE1 TYR A 980 -8.779 -14.987 -18.474 1.00 41.79 H +ATOM 1445 HE2 TYR A 980 -11.979 -17.741 -19.368 1.00 41.35 H +ATOM 1446 HH TYR A 980 -10.413 -17.057 -20.904 1.00 46.21 H +ATOM 1447 N VAL A 981 -13.239 -12.838 -16.332 1.00 35.70 N +ATOM 1448 CA VAL A 981 -14.101 -12.197 -17.324 1.00 35.13 C +ATOM 1449 C VAL A 981 -13.574 -12.604 -18.730 1.00 39.95 C +ATOM 1450 O VAL A 981 -12.505 -12.118 -19.104 1.00 40.49 O +ATOM 1451 CB VAL A 981 -14.058 -10.653 -17.132 1.00 37.53 C +ATOM 1452 CG1 VAL A 981 -14.857 -9.893 -18.198 1.00 37.76 C +ATOM 1453 CG2 VAL A 981 -14.580 -10.246 -15.740 1.00 36.89 C +ATOM 1454 H VAL A 981 -12.399 -12.331 -16.095 1.00 35.70 H +ATOM 1455 HA VAL A 981 -15.137 -12.483 -17.158 1.00 35.13 H +ATOM 1456 HB VAL A 981 -13.023 -10.311 -17.191 1.00 37.53 H +ATOM 1457 HG11 VAL A 981 -15.021 -8.853 -17.920 1.00 37.76 H +ATOM 1458 HG12 VAL A 981 -14.325 -9.893 -19.146 1.00 37.76 H +ATOM 1459 HG13 VAL A 981 -15.840 -10.338 -18.340 1.00 37.76 H +ATOM 1460 HG21 VAL A 981 -14.546 -9.164 -15.603 1.00 36.89 H +ATOM 1461 HG22 VAL A 981 -15.613 -10.564 -15.595 1.00 36.89 H +ATOM 1462 HG23 VAL A 981 -13.983 -10.687 -14.943 1.00 36.89 H +ATOM 1463 N PRO A 982 -14.236 -13.576 -19.417 1.00 37.29 N +ATOM 1464 CA PRO A 982 -13.585 -14.423 -20.446 1.00 36.67 C +ATOM 1465 C PRO A 982 -12.860 -13.783 -21.643 1.00 38.06 C +ATOM 1466 O PRO A 982 -11.839 -14.335 -22.052 1.00 37.41 O +ATOM 1467 CB PRO A 982 -14.700 -15.361 -20.931 1.00 39.18 C +ATOM 1468 CG PRO A 982 -15.601 -15.507 -19.725 1.00 44.96 C +ATOM 1469 CD PRO A 982 -15.570 -14.115 -19.112 1.00 40.09 C +ATOM 1470 HA PRO A 982 -12.851 -15.018 -19.904 1.00 36.67 H +ATOM 1471 HB3 PRO A 982 -14.321 -16.321 -21.282 1.00 39.18 H +ATOM 1472 HB2 PRO A 982 -15.262 -14.904 -21.747 1.00 39.18 H +ATOM 1473 HG3 PRO A 982 -15.162 -16.222 -19.027 1.00 44.96 H +ATOM 1474 HG2 PRO A 982 -16.608 -15.847 -19.972 1.00 44.96 H +ATOM 1475 HD2 PRO A 982 -16.316 -13.482 -19.589 1.00 40.09 H +ATOM 1476 HD3 PRO A 982 -15.827 -14.197 -18.060 1.00 40.09 H +ATOM 1477 N LEU A 983 -13.388 -12.681 -22.203 1.00 33.36 N +ATOM 1478 CA LEU A 983 -12.843 -12.062 -23.422 1.00 31.91 C +ATOM 1479 C LEU A 983 -11.814 -10.946 -23.143 1.00 34.62 C +ATOM 1480 O LEU A 983 -11.249 -10.418 -24.102 1.00 34.03 O +ATOM 1481 CB LEU A 983 -13.998 -11.589 -24.338 1.00 31.79 C +ATOM 1482 CG LEU A 983 -14.914 -12.723 -24.853 1.00 36.75 C +ATOM 1483 CD1 LEU A 983 -16.132 -12.153 -25.597 1.00 37.07 C +ATOM 1484 CD2 LEU A 983 -14.167 -13.751 -25.725 1.00 39.07 C +ATOM 1485 H LEU A 983 -14.225 -12.261 -21.822 1.00 33.36 H +ATOM 1486 HA LEU A 983 -12.282 -12.812 -23.980 1.00 31.91 H +ATOM 1487 HB3 LEU A 983 -13.592 -11.060 -25.201 1.00 31.79 H +ATOM 1488 HB2 LEU A 983 -14.603 -10.854 -23.814 1.00 31.79 H +ATOM 1489 HG LEU A 983 -15.313 -13.249 -23.984 1.00 36.75 H +ATOM 1490 HD11 LEU A 983 -16.925 -12.897 -25.665 1.00 37.07 H +ATOM 1491 HD12 LEU A 983 -16.543 -11.286 -25.082 1.00 37.07 H +ATOM 1492 HD13 LEU A 983 -15.876 -11.849 -26.612 1.00 37.07 H +ATOM 1493 HD21 LEU A 983 -14.717 -13.993 -26.635 1.00 39.07 H +ATOM 1494 HD22 LEU A 983 -13.185 -13.392 -26.034 1.00 39.07 H +ATOM 1495 HD23 LEU A 983 -14.020 -14.684 -25.179 1.00 39.07 H +ATOM 1496 N GLY A 984 -11.546 -10.637 -21.860 1.00 30.54 N +ATOM 1497 CA GLY A 984 -10.516 -9.689 -21.423 1.00 29.44 C +ATOM 1498 C GLY A 984 -10.876 -8.236 -21.754 1.00 30.46 C +ATOM 1499 O GLY A 984 -12.021 -7.930 -22.079 1.00 29.51 O +ATOM 1500 H GLY A 984 -12.055 -11.118 -21.131 1.00 30.54 H +ATOM 1501 HA3 GLY A 984 -9.560 -9.942 -21.881 1.00 29.44 H +ATOM 1502 HA2 GLY A 984 -10.394 -9.779 -20.344 1.00 29.44 H +ATOM 1503 N SER A 985 -9.886 -7.333 -21.635 1.00 25.72 N +ATOM 1504 CA SER A 985 -10.049 -5.891 -21.853 1.00 25.55 C +ATOM 1505 C SER A 985 -10.459 -5.532 -23.291 1.00 28.85 C +ATOM 1506 O SER A 985 -10.042 -6.208 -24.232 1.00 26.31 O +ATOM 1507 CB SER A 985 -8.790 -5.131 -21.383 1.00 29.24 C +ATOM 1508 OG SER A 985 -7.732 -5.139 -22.321 1.00 35.45 O +ATOM 1509 H SER A 985 -8.961 -7.643 -21.363 1.00 25.72 H +ATOM 1510 HA SER A 985 -10.850 -5.575 -21.193 1.00 25.55 H +ATOM 1511 HB3 SER A 985 -8.433 -5.515 -20.426 1.00 29.24 H +ATOM 1512 HB2 SER A 985 -9.055 -4.087 -21.216 1.00 29.24 H +ATOM 1513 HG SER A 985 -7.282 -5.989 -22.278 1.00 35.45 H +ATOM 1514 N LEU A 986 -11.228 -4.439 -23.428 1.00 27.52 N +ATOM 1515 CA LEU A 986 -11.598 -3.840 -24.714 1.00 27.90 C +ATOM 1516 C LEU A 986 -10.386 -3.309 -25.502 1.00 31.20 C +ATOM 1517 O LEU A 986 -10.448 -3.286 -26.730 1.00 30.54 O +ATOM 1518 CB LEU A 986 -12.637 -2.718 -24.487 1.00 27.75 C +ATOM 1519 CG LEU A 986 -14.060 -3.219 -24.159 1.00 32.92 C +ATOM 1520 CD1 LEU A 986 -14.973 -2.037 -23.797 1.00 33.36 C +ATOM 1521 CD2 LEU A 986 -14.679 -4.057 -25.297 1.00 36.70 C +ATOM 1522 H LEU A 986 -11.540 -3.944 -22.602 1.00 27.52 H +ATOM 1523 HA LEU A 986 -12.046 -4.621 -25.327 1.00 27.90 H +ATOM 1524 HB3 LEU A 986 -12.702 -2.085 -25.373 1.00 27.75 H +ATOM 1525 HB2 LEU A 986 -12.282 -2.062 -23.691 1.00 27.75 H +ATOM 1526 HG LEU A 986 -13.994 -3.851 -23.272 1.00 32.92 H +ATOM 1527 HD11 LEU A 986 -15.739 -2.343 -23.090 1.00 33.36 H +ATOM 1528 HD12 LEU A 986 -14.419 -1.222 -23.332 1.00 33.36 H +ATOM 1529 HD13 LEU A 986 -15.484 -1.636 -24.673 1.00 33.36 H +ATOM 1530 HD21 LEU A 986 -15.742 -3.854 -25.423 1.00 36.70 H +ATOM 1531 HD22 LEU A 986 -14.198 -3.861 -26.254 1.00 36.70 H +ATOM 1532 HD23 LEU A 986 -14.579 -5.123 -25.096 1.00 36.70 H +ATOM 1533 N ARG A 987 -9.299 -2.939 -24.799 1.00 29.06 N +ATOM 1534 CA ARG A 987 -8.031 -2.534 -25.405 1.00 29.96 C +ATOM 1535 C ARG A 987 -7.305 -3.677 -26.136 1.00 34.81 C +ATOM 1536 O ARG A 987 -6.700 -3.423 -27.176 1.00 34.10 O +ATOM 1537 CB ARG A 987 -7.144 -1.844 -24.353 1.00 32.11 C +ATOM 1538 CG ARG A 987 -5.886 -1.185 -24.945 1.00 46.98 C +ATOM 1539 CD ARG A 987 -5.087 -0.402 -23.897 1.00 59.29 C +ATOM 1540 NE ARG A 987 -3.815 0.102 -24.438 1.00 65.62 N +ATOM 1541 CZ ARG A 987 -2.644 -0.558 -24.501 1.00 80.85 C +ATOM 1542 NH1 ARG A 987 -1.580 0.060 -25.029 1.00 71.30 N +ATOM 1543 NH2 ARG A 987 -2.503 -1.814 -24.049 1.00 64.23 N1+ +ATOM 1544 H ARG A 987 -9.322 -2.985 -23.790 1.00 29.06 H +ATOM 1545 HA ARG A 987 -8.274 -1.789 -26.153 1.00 29.96 H +ATOM 1546 HB3 ARG A 987 -6.854 -2.564 -23.587 1.00 32.11 H +ATOM 1547 HB2 ARG A 987 -7.727 -1.075 -23.848 1.00 32.11 H +ATOM 1548 HG3 ARG A 987 -6.246 -0.472 -25.688 1.00 46.98 H +ATOM 1549 HG2 ARG A 987 -5.247 -1.885 -25.485 1.00 46.98 H +ATOM 1550 HD3 ARG A 987 -4.975 -0.950 -22.962 1.00 59.29 H +ATOM 1551 HD2 ARG A 987 -5.647 0.501 -23.661 1.00 59.29 H +ATOM 1552 HE ARG A 987 -3.863 1.026 -24.844 1.00 65.62 H +ATOM 1553 HH12 ARG A 987 -0.689 -0.418 -25.076 1.00 71.30 H +ATOM 1554 HH11 ARG A 987 -1.659 0.996 -25.400 1.00 71.30 H +ATOM 1555 HH22 ARG A 987 -1.604 -2.276 -24.094 1.00 64.23 H +ATOM 1556 HH21 ARG A 987 -3.304 -2.326 -23.705 1.00 64.23 H +ATOM 1557 N ASP A 988 -7.402 -4.903 -25.597 1.00 32.33 N +ATOM 1558 CA ASP A 988 -6.834 -6.117 -26.190 1.00 32.03 C +ATOM 1559 C ASP A 988 -7.784 -6.764 -27.211 1.00 34.79 C +ATOM 1560 O ASP A 988 -7.300 -7.367 -28.168 1.00 33.45 O +ATOM 1561 CB ASP A 988 -6.426 -7.165 -25.122 1.00 34.09 C +ATOM 1562 CG ASP A 988 -5.434 -6.685 -24.045 1.00 50.64 C +ATOM 1563 OD1 ASP A 988 -4.634 -5.762 -24.323 1.00 52.94 O +ATOM 1564 OD2 ASP A 988 -5.411 -7.344 -22.982 1.00 55.56 O1- +ATOM 1565 H ASP A 988 -7.904 -5.025 -24.728 1.00 32.33 H +ATOM 1566 HA ASP A 988 -5.932 -5.841 -26.740 1.00 32.03 H +ATOM 1567 HB3 ASP A 988 -5.979 -8.033 -25.609 1.00 34.09 H +ATOM 1568 HB2 ASP A 988 -7.325 -7.517 -24.611 1.00 34.09 H +ATOM 1569 N TYR A 989 -9.105 -6.643 -26.997 1.00 30.87 N +ATOM 1570 CA TYR A 989 -10.126 -7.300 -27.808 1.00 30.93 C +ATOM 1571 C TYR A 989 -10.392 -6.578 -29.141 1.00 31.61 C +ATOM 1572 O TYR A 989 -10.306 -7.225 -30.184 1.00 30.88 O +ATOM 1573 CB TYR A 989 -11.405 -7.491 -26.966 1.00 32.58 C +ATOM 1574 CG TYR A 989 -12.504 -8.294 -27.641 1.00 35.88 C +ATOM 1575 CD1 TYR A 989 -12.527 -9.699 -27.524 1.00 38.76 C +ATOM 1576 CD2 TYR A 989 -13.507 -7.639 -28.383 1.00 37.33 C +ATOM 1577 CE1 TYR A 989 -13.550 -10.444 -28.141 1.00 41.81 C +ATOM 1578 CE2 TYR A 989 -14.528 -8.383 -29.004 1.00 39.43 C +ATOM 1579 CZ TYR A 989 -14.552 -9.787 -28.882 1.00 47.08 C +ATOM 1580 OH TYR A 989 -15.543 -10.509 -29.480 1.00 54.57 O +ATOM 1581 H TYR A 989 -9.431 -6.155 -26.173 1.00 30.87 H +ATOM 1582 HA TYR A 989 -9.762 -8.301 -28.051 1.00 30.93 H +ATOM 1583 HB3 TYR A 989 -11.809 -6.523 -26.670 1.00 32.58 H +ATOM 1584 HB2 TYR A 989 -11.153 -8.001 -26.035 1.00 32.58 H +ATOM 1585 HD1 TYR A 989 -11.762 -10.210 -26.956 1.00 38.76 H +ATOM 1586 HD2 TYR A 989 -13.492 -6.565 -28.479 1.00 37.33 H +ATOM 1587 HE1 TYR A 989 -13.564 -11.520 -28.047 1.00 41.81 H +ATOM 1588 HE2 TYR A 989 -15.288 -7.871 -29.571 1.00 39.43 H +ATOM 1589 HH TYR A 989 -16.172 -9.966 -29.959 1.00 54.57 H +ATOM 1590 N LEU A 990 -10.714 -5.271 -29.094 1.00 26.64 N +ATOM 1591 CA LEU A 990 -11.173 -4.497 -30.256 1.00 26.55 C +ATOM 1592 C LEU A 990 -10.206 -4.345 -31.458 1.00 32.26 C +ATOM 1593 O LEU A 990 -10.721 -4.284 -32.575 1.00 32.40 O +ATOM 1594 CB LEU A 990 -11.722 -3.113 -29.835 1.00 25.29 C +ATOM 1595 CG LEU A 990 -12.966 -3.133 -28.922 1.00 28.64 C +ATOM 1596 CD1 LEU A 990 -13.275 -1.717 -28.403 1.00 28.39 C +ATOM 1597 CD2 LEU A 990 -14.198 -3.748 -29.615 1.00 27.70 C +ATOM 1598 H LEU A 990 -10.722 -4.786 -28.206 1.00 26.64 H +ATOM 1599 HA LEU A 990 -12.012 -5.070 -30.653 1.00 26.55 H +ATOM 1600 HB3 LEU A 990 -11.972 -2.536 -30.727 1.00 25.29 H +ATOM 1601 HB2 LEU A 990 -10.926 -2.557 -29.339 1.00 25.29 H +ATOM 1602 HG LEU A 990 -12.740 -3.751 -28.053 1.00 28.64 H +ATOM 1603 HD11 LEU A 990 -14.298 -1.629 -28.037 1.00 28.39 H +ATOM 1604 HD12 LEU A 990 -12.614 -1.456 -27.579 1.00 28.39 H +ATOM 1605 HD13 LEU A 990 -13.137 -0.966 -29.181 1.00 28.39 H +ATOM 1606 HD21 LEU A 990 -15.053 -3.075 -29.613 1.00 27.70 H +ATOM 1607 HD22 LEU A 990 -14.007 -4.000 -30.658 1.00 27.70 H +ATOM 1608 HD23 LEU A 990 -14.515 -4.658 -29.108 1.00 27.70 H +ATOM 1609 N PRO A 991 -8.861 -4.356 -31.276 1.00 29.17 N +ATOM 1610 CA PRO A 991 -7.921 -4.370 -32.418 1.00 30.32 C +ATOM 1611 C PRO A 991 -7.930 -5.651 -33.277 1.00 37.04 C +ATOM 1612 O PRO A 991 -7.518 -5.583 -34.433 1.00 39.83 O +ATOM 1613 CB PRO A 991 -6.542 -4.131 -31.778 1.00 31.53 C +ATOM 1614 CG PRO A 991 -6.847 -3.431 -30.468 1.00 34.07 C +ATOM 1615 CD PRO A 991 -8.141 -4.101 -30.029 1.00 29.12 C +ATOM 1616 HA PRO A 991 -8.165 -3.517 -33.053 1.00 30.32 H +ATOM 1617 HB3 PRO A 991 -5.882 -3.542 -32.415 1.00 31.53 H +ATOM 1618 HB2 PRO A 991 -6.041 -5.078 -31.569 1.00 31.53 H +ATOM 1619 HG3 PRO A 991 -7.029 -2.372 -30.654 1.00 34.07 H +ATOM 1620 HG2 PRO A 991 -6.040 -3.512 -29.739 1.00 34.07 H +ATOM 1621 HD2 PRO A 991 -7.920 -5.053 -29.550 1.00 29.12 H +ATOM 1622 HD3 PRO A 991 -8.689 -3.477 -29.324 1.00 29.12 H +ATOM 1623 N ARG A 992 -8.393 -6.776 -32.704 1.00 33.12 N +ATOM 1624 CA ARG A 992 -8.484 -8.080 -33.367 1.00 35.22 C +ATOM 1625 C ARG A 992 -9.932 -8.473 -33.715 1.00 42.35 C +ATOM 1626 O ARG A 992 -10.108 -9.451 -34.442 1.00 43.35 O +ATOM 1627 CB ARG A 992 -7.844 -9.145 -32.449 1.00 36.79 C +ATOM 1628 CG ARG A 992 -6.319 -8.989 -32.271 1.00 49.00 C +ATOM 1629 CD ARG A 992 -5.892 -8.579 -30.852 1.00 65.39 C +ATOM 1630 NE ARG A 992 -4.426 -8.624 -30.703 1.00 83.52 N +ATOM 1631 CZ ARG A 992 -3.694 -8.253 -29.634 1.00101.34 C +ATOM 1632 NH1 ARG A 992 -4.252 -7.758 -28.520 1.00 87.97 N +ATOM 1633 NH2 ARG A 992 -2.362 -8.383 -29.686 1.00 90.05 N1+ +ATOM 1634 H ARG A 992 -8.718 -6.745 -31.748 1.00 33.12 H +ATOM 1635 HA ARG A 992 -7.937 -8.070 -34.311 1.00 35.22 H +ATOM 1636 HB3 ARG A 992 -8.019 -10.135 -32.874 1.00 36.79 H +ATOM 1637 HB2 ARG A 992 -8.347 -9.156 -31.481 1.00 36.79 H +ATOM 1638 HG3 ARG A 992 -5.984 -8.211 -32.959 1.00 49.00 H +ATOM 1639 HG2 ARG A 992 -5.795 -9.891 -32.591 1.00 49.00 H +ATOM 1640 HD3 ARG A 992 -6.405 -9.162 -30.086 1.00 65.39 H +ATOM 1641 HD2 ARG A 992 -6.173 -7.536 -30.702 1.00 65.39 H +ATOM 1642 HE ARG A 992 -3.930 -8.982 -31.506 1.00 83.52 H +ATOM 1643 HH12 ARG A 992 -3.685 -7.485 -27.730 1.00 87.97 H +ATOM 1644 HH11 ARG A 992 -5.258 -7.657 -28.465 1.00 87.97 H +ATOM 1645 HH22 ARG A 992 -1.792 -8.114 -28.898 1.00 90.05 H +ATOM 1646 HH21 ARG A 992 -1.915 -8.753 -30.512 1.00 90.05 H +ATOM 1647 N HIS A 993 -10.932 -7.735 -33.203 1.00 39.31 N +ATOM 1648 CA HIS A 993 -12.354 -8.027 -33.380 1.00 40.02 C +ATOM 1649 C HIS A 993 -13.077 -6.733 -33.769 1.00 44.39 C +ATOM 1650 O HIS A 993 -13.261 -5.861 -32.921 1.00 42.90 O +ATOM 1651 CB HIS A 993 -12.939 -8.635 -32.086 1.00 40.24 C +ATOM 1652 CG HIS A 993 -12.283 -9.912 -31.615 1.00 43.95 C +ATOM 1653 ND1 HIS A 993 -11.177 -9.920 -30.785 1.00 44.82 N +ATOM 1654 CD2 HIS A 993 -12.590 -11.239 -31.827 1.00 46.86 C +ATOM 1655 CE1 HIS A 993 -10.860 -11.194 -30.550 1.00 45.15 C +ATOM 1656 NE2 HIS A 993 -11.676 -12.052 -31.151 1.00 46.64 N +ATOM 1657 H HIS A 993 -10.715 -6.931 -32.630 1.00 39.31 H +ATOM 1658 HA HIS A 993 -12.499 -8.751 -34.185 1.00 40.02 H +ATOM 1659 HB3 HIS A 993 -14.003 -8.834 -32.218 1.00 40.24 H +ATOM 1660 HB2 HIS A 993 -12.867 -7.911 -31.273 1.00 40.24 H +ATOM 1661 HD1 HIS A 993 -10.700 -9.100 -30.428 1.00 44.82 H +ATOM 1662 HD2 HIS A 993 -13.392 -11.668 -32.409 1.00 46.86 H +ATOM 1663 HE1 HIS A 993 -10.029 -11.498 -29.930 1.00 45.15 H +ATOM 1664 N SER A 994 -13.469 -6.637 -35.050 1.00 43.61 N +ATOM 1665 CA SER A 994 -14.216 -5.517 -35.622 1.00 44.09 C +ATOM 1666 C SER A 994 -15.692 -5.529 -35.171 1.00 48.55 C +ATOM 1667 O SER A 994 -16.531 -6.169 -35.806 1.00 49.91 O +ATOM 1668 CB SER A 994 -14.025 -5.525 -37.157 1.00 50.40 C +ATOM 1669 OG SER A 994 -14.546 -6.689 -37.773 1.00 64.99 O +ATOM 1670 H SER A 994 -13.274 -7.396 -35.688 1.00 43.61 H +ATOM 1671 HA SER A 994 -13.766 -4.592 -35.256 1.00 44.09 H +ATOM 1672 HB3 SER A 994 -12.967 -5.443 -37.407 1.00 50.40 H +ATOM 1673 HB2 SER A 994 -14.515 -4.656 -37.598 1.00 50.40 H +ATOM 1674 HG SER A 994 -15.491 -6.725 -37.595 1.00 64.99 H +ATOM 1675 N ILE A 995 -15.968 -4.829 -34.059 1.00 42.04 N +ATOM 1676 CA ILE A 995 -17.297 -4.716 -33.460 1.00 40.91 C +ATOM 1677 C ILE A 995 -18.068 -3.524 -34.065 1.00 43.90 C +ATOM 1678 O ILE A 995 -17.487 -2.458 -34.267 1.00 43.46 O +ATOM 1679 CB ILE A 995 -17.190 -4.557 -31.912 1.00 42.36 C +ATOM 1680 CG1 ILE A 995 -16.542 -5.795 -31.244 1.00 42.65 C +ATOM 1681 CG2 ILE A 995 -18.522 -4.231 -31.212 1.00 41.71 C +ATOM 1682 CD1 ILE A 995 -17.248 -7.138 -31.504 1.00 43.19 C +ATOM 1683 H ILE A 995 -15.221 -4.351 -33.577 1.00 42.04 H +ATOM 1684 HA ILE A 995 -17.863 -5.621 -33.683 1.00 40.91 H +ATOM 1685 HB ILE A 995 -16.523 -3.717 -31.712 1.00 42.36 H +ATOM 1686 HG13 ILE A 995 -16.477 -5.632 -30.168 1.00 42.65 H +ATOM 1687 HG12 ILE A 995 -15.509 -5.883 -31.577 1.00 42.65 H +ATOM 1688 HG21 ILE A 995 -18.425 -4.265 -30.128 1.00 41.71 H +ATOM 1689 HG22 ILE A 995 -18.885 -3.237 -31.458 1.00 41.71 H +ATOM 1690 HG23 ILE A 995 -19.291 -4.943 -31.502 1.00 41.71 H +ATOM 1691 HD11 ILE A 995 -16.665 -7.755 -32.189 1.00 43.19 H +ATOM 1692 HD12 ILE A 995 -17.371 -7.700 -30.579 1.00 43.19 H +ATOM 1693 HD13 ILE A 995 -18.240 -7.017 -31.937 1.00 43.19 H +ATOM 1694 N GLY A 996 -19.367 -3.741 -34.340 1.00 39.60 N +ATOM 1695 CA GLY A 996 -20.266 -2.770 -34.968 1.00 39.64 C +ATOM 1696 C GLY A 996 -20.586 -1.587 -34.042 1.00 40.81 C +ATOM 1697 O GLY A 996 -20.512 -1.702 -32.819 1.00 40.20 O +ATOM 1698 H GLY A 996 -19.762 -4.647 -34.131 1.00 39.60 H +ATOM 1699 HA3 GLY A 996 -21.197 -3.274 -35.230 1.00 39.64 H +ATOM 1700 HA2 GLY A 996 -19.822 -2.411 -35.899 1.00 39.64 H +ATOM 1701 N LEU A 997 -20.971 -0.455 -34.657 1.00 36.29 N +ATOM 1702 CA LEU A 997 -21.246 0.842 -34.027 1.00 34.21 C +ATOM 1703 C LEU A 997 -22.253 0.794 -32.862 1.00 36.59 C +ATOM 1704 O LEU A 997 -21.971 1.364 -31.810 1.00 34.53 O +ATOM 1705 CB LEU A 997 -21.668 1.839 -35.136 1.00 34.53 C +ATOM 1706 CG LEU A 997 -22.085 3.257 -34.679 1.00 38.00 C +ATOM 1707 CD1 LEU A 997 -21.003 3.953 -33.830 1.00 36.32 C +ATOM 1708 CD2 LEU A 997 -22.516 4.117 -35.882 1.00 39.98 C +ATOM 1709 H LEU A 997 -21.022 -0.454 -35.665 1.00 36.29 H +ATOM 1710 HA LEU A 997 -20.296 1.180 -33.607 1.00 34.21 H +ATOM 1711 HB3 LEU A 997 -22.498 1.403 -35.694 1.00 34.53 H +ATOM 1712 HB2 LEU A 997 -20.848 1.931 -35.850 1.00 34.53 H +ATOM 1713 HG LEU A 997 -22.979 3.156 -34.066 1.00 38.00 H +ATOM 1714 HD11 LEU A 997 -20.907 5.011 -34.068 1.00 36.32 H +ATOM 1715 HD12 LEU A 997 -21.240 3.892 -32.768 1.00 36.32 H +ATOM 1716 HD13 LEU A 997 -20.023 3.501 -33.975 1.00 36.32 H +ATOM 1717 HD21 LEU A 997 -23.382 4.730 -35.631 1.00 39.98 H +ATOM 1718 HD22 LEU A 997 -21.722 4.787 -36.212 1.00 39.98 H +ATOM 1719 HD23 LEU A 997 -22.792 3.508 -36.743 1.00 39.98 H +ATOM 1720 N ALA A 998 -23.385 0.097 -33.056 1.00 34.25 N +ATOM 1721 CA ALA A 998 -24.436 -0.068 -32.048 1.00 34.26 C +ATOM 1722 C ALA A 998 -23.978 -0.828 -30.795 1.00 36.18 C +ATOM 1723 O ALA A 998 -24.412 -0.489 -29.697 1.00 35.22 O +ATOM 1724 CB ALA A 998 -25.620 -0.800 -32.683 1.00 36.52 C +ATOM 1725 H ALA A 998 -23.545 -0.352 -33.946 1.00 34.25 H +ATOM 1726 HA ALA A 998 -24.766 0.928 -31.746 1.00 34.26 H +ATOM 1727 HB1 ALA A 998 -26.494 -0.773 -32.032 1.00 36.52 H +ATOM 1728 HB2 ALA A 998 -25.891 -0.332 -33.625 1.00 36.52 H +ATOM 1729 HB3 ALA A 998 -25.390 -1.845 -32.895 1.00 36.52 H +ATOM 1730 N GLN A 999 -23.104 -1.828 -30.986 1.00 32.90 N +ATOM 1731 CA GLN A 999 -22.554 -2.672 -29.930 1.00 31.66 C +ATOM 1732 C GLN A 999 -21.449 -1.961 -29.118 1.00 31.83 C +ATOM 1733 O GLN A 999 -21.312 -2.260 -27.934 1.00 31.42 O +ATOM 1734 CB GLN A 999 -22.123 -4.001 -30.581 1.00 33.78 C +ATOM 1735 CG GLN A 999 -21.631 -5.094 -29.613 1.00 53.37 C +ATOM 1736 CD GLN A 999 -21.398 -6.430 -30.329 1.00 79.04 C +ATOM 1737 OE1 GLN A 999 -22.196 -6.847 -31.167 1.00 77.41 O +ATOM 1738 NE2 GLN A 999 -20.311 -7.123 -29.988 1.00 70.04 N +ATOM 1739 H GLN A 999 -22.774 -2.022 -31.921 1.00 32.90 H +ATOM 1740 HA GLN A 999 -23.363 -2.901 -29.234 1.00 31.66 H +ATOM 1741 HB3 GLN A 999 -21.362 -3.808 -31.337 1.00 33.78 H +ATOM 1742 HB2 GLN A 999 -22.986 -4.387 -31.127 1.00 33.78 H +ATOM 1743 HG3 GLN A 999 -22.370 -5.254 -28.827 1.00 53.37 H +ATOM 1744 HG2 GLN A 999 -20.713 -4.776 -29.118 1.00 53.37 H +ATOM 1745 HE22 GLN A 999 -20.124 -8.015 -30.423 1.00 70.04 H +ATOM 1746 HE21 GLN A 999 -19.688 -6.775 -29.275 1.00 70.04 H +ATOM 1747 N LEU A1000 -20.745 -0.987 -29.728 1.00 27.73 N +ATOM 1748 CA LEU A1000 -19.837 -0.058 -29.039 1.00 27.15 C +ATOM 1749 C LEU A1000 -20.602 0.962 -28.173 1.00 30.03 C +ATOM 1750 O LEU A1000 -20.128 1.298 -27.089 1.00 28.40 O +ATOM 1751 CB LEU A1000 -18.941 0.687 -30.057 1.00 27.39 C +ATOM 1752 CG LEU A1000 -17.983 -0.213 -30.868 1.00 31.72 C +ATOM 1753 CD1 LEU A1000 -17.356 0.561 -32.047 1.00 31.24 C +ATOM 1754 CD2 LEU A1000 -16.931 -0.905 -29.974 1.00 32.46 C +ATOM 1755 H LEU A1000 -20.898 -0.808 -30.711 1.00 27.73 H +ATOM 1756 HA LEU A1000 -19.203 -0.639 -28.368 1.00 27.15 H +ATOM 1757 HB3 LEU A1000 -18.349 1.446 -29.542 1.00 27.39 H +ATOM 1758 HB2 LEU A1000 -19.579 1.236 -30.750 1.00 27.39 H +ATOM 1759 HG LEU A1000 -18.575 -1.004 -31.319 1.00 31.72 H +ATOM 1760 HD11 LEU A1000 -16.276 0.440 -32.110 1.00 31.24 H +ATOM 1761 HD12 LEU A1000 -17.766 0.211 -32.995 1.00 31.24 H +ATOM 1762 HD13 LEU A1000 -17.553 1.632 -31.987 1.00 31.24 H +ATOM 1763 HD21 LEU A1000 -15.915 -0.808 -30.355 1.00 32.46 H +ATOM 1764 HD22 LEU A1000 -16.927 -0.508 -28.959 1.00 32.46 H +ATOM 1765 HD23 LEU A1000 -17.143 -1.971 -29.895 1.00 32.46 H +ATOM 1766 N LEU A1001 -21.777 1.412 -28.649 1.00 27.18 N +ATOM 1767 CA LEU A1001 -22.686 2.307 -27.925 1.00 26.38 C +ATOM 1768 C LEU A1001 -23.438 1.597 -26.784 1.00 30.80 C +ATOM 1769 O LEU A1001 -23.825 2.267 -25.828 1.00 31.19 O +ATOM 1770 CB LEU A1001 -23.676 2.954 -28.917 1.00 26.55 C +ATOM 1771 CG LEU A1001 -23.013 3.926 -29.918 1.00 30.43 C +ATOM 1772 CD1 LEU A1001 -23.952 4.207 -31.106 1.00 31.54 C +ATOM 1773 CD2 LEU A1001 -22.506 5.215 -29.233 1.00 29.53 C +ATOM 1774 H LEU A1001 -22.089 1.106 -29.561 1.00 27.18 H +ATOM 1775 HA LEU A1001 -22.089 3.096 -27.466 1.00 26.38 H +ATOM 1776 HB3 LEU A1001 -24.463 3.486 -28.377 1.00 26.55 H +ATOM 1777 HB2 LEU A1001 -24.185 2.161 -29.465 1.00 26.55 H +ATOM 1778 HG LEU A1001 -22.132 3.441 -30.337 1.00 30.43 H +ATOM 1779 HD11 LEU A1001 -23.983 5.260 -31.385 1.00 31.54 H +ATOM 1780 HD12 LEU A1001 -23.629 3.658 -31.987 1.00 31.54 H +ATOM 1781 HD13 LEU A1001 -24.976 3.893 -30.899 1.00 31.54 H +ATOM 1782 HD21 LEU A1001 -22.841 6.124 -29.733 1.00 29.53 H +ATOM 1783 HD22 LEU A1001 -22.836 5.285 -28.197 1.00 29.53 H +ATOM 1784 HD23 LEU A1001 -21.416 5.244 -29.226 1.00 29.53 H +ATOM 1785 N LEU A1002 -23.591 0.263 -26.876 1.00 28.48 N +ATOM 1786 CA LEU A1002 -24.093 -0.583 -25.794 1.00 29.15 C +ATOM 1787 C LEU A1002 -23.051 -0.738 -24.674 1.00 32.78 C +ATOM 1788 O LEU A1002 -23.434 -0.689 -23.510 1.00 33.09 O +ATOM 1789 CB LEU A1002 -24.539 -1.949 -26.358 1.00 30.13 C +ATOM 1790 CG LEU A1002 -25.242 -2.886 -25.347 1.00 35.32 C +ATOM 1791 CD1 LEU A1002 -26.517 -2.256 -24.743 1.00 35.94 C +ATOM 1792 CD2 LEU A1002 -25.516 -4.263 -25.983 1.00 37.39 C +ATOM 1793 H LEU A1002 -23.275 -0.216 -27.707 1.00 28.48 H +ATOM 1794 HA LEU A1002 -24.965 -0.081 -25.371 1.00 29.15 H +ATOM 1795 HB3 LEU A1002 -23.668 -2.461 -26.767 1.00 30.13 H +ATOM 1796 HB2 LEU A1002 -25.205 -1.783 -27.204 1.00 30.13 H +ATOM 1797 HG LEU A1002 -24.552 -3.073 -24.523 1.00 35.32 H +ATOM 1798 HD11 LEU A1002 -27.342 -2.964 -24.668 1.00 35.94 H +ATOM 1799 HD12 LEU A1002 -26.322 -1.889 -23.735 1.00 35.94 H +ATOM 1800 HD13 LEU A1002 -26.876 -1.412 -25.332 1.00 35.94 H +ATOM 1801 HD21 LEU A1002 -25.099 -5.062 -25.370 1.00 37.39 H +ATOM 1802 HD22 LEU A1002 -26.580 -4.467 -26.107 1.00 37.39 H +ATOM 1803 HD23 LEU A1002 -25.064 -4.344 -26.972 1.00 37.39 H +ATOM 1804 N PHE A1003 -21.759 -0.868 -25.028 1.00 28.23 N +ATOM 1805 CA PHE A1003 -20.655 -0.875 -24.062 1.00 28.18 C +ATOM 1806 C PHE A1003 -20.511 0.476 -23.342 1.00 29.97 C +ATOM 1807 O PHE A1003 -20.259 0.479 -22.141 1.00 28.15 O +ATOM 1808 CB PHE A1003 -19.325 -1.258 -24.746 1.00 29.26 C +ATOM 1809 CG PHE A1003 -19.279 -2.592 -25.474 1.00 30.64 C +ATOM 1810 CD1 PHE A1003 -20.025 -3.708 -25.030 1.00 35.83 C +ATOM 1811 CD2 PHE A1003 -18.351 -2.769 -26.524 1.00 32.41 C +ATOM 1812 CE1 PHE A1003 -19.912 -4.923 -25.689 1.00 37.36 C +ATOM 1813 CE2 PHE A1003 -18.249 -3.994 -27.166 1.00 35.63 C +ATOM 1814 CZ PHE A1003 -19.041 -5.060 -26.763 1.00 35.58 C +ATOM 1815 H PHE A1003 -21.505 -0.929 -26.005 1.00 28.23 H +ATOM 1816 HA PHE A1003 -20.880 -1.619 -23.295 1.00 28.18 H +ATOM 1817 HB3 PHE A1003 -18.523 -1.259 -24.006 1.00 29.26 H +ATOM 1818 HB2 PHE A1003 -19.059 -0.483 -25.466 1.00 29.26 H +ATOM 1819 HD1 PHE A1003 -20.700 -3.633 -24.191 1.00 35.83 H +ATOM 1820 HD2 PHE A1003 -17.725 -1.947 -26.840 1.00 32.41 H +ATOM 1821 HE1 PHE A1003 -20.497 -5.766 -25.354 1.00 37.36 H +ATOM 1822 HE2 PHE A1003 -17.547 -4.117 -27.977 1.00 35.63 H +ATOM 1823 HZ PHE A1003 -18.959 -6.011 -27.269 1.00 35.58 H +ATOM 1824 N ALA A1004 -20.731 1.584 -24.072 1.00 26.49 N +ATOM 1825 CA ALA A1004 -20.755 2.950 -23.546 1.00 26.36 C +ATOM 1826 C ALA A1004 -21.889 3.188 -22.534 1.00 28.13 C +ATOM 1827 O ALA A1004 -21.646 3.813 -21.503 1.00 27.39 O +ATOM 1828 CB ALA A1004 -20.866 3.934 -24.717 1.00 27.23 C +ATOM 1829 H ALA A1004 -20.921 1.490 -25.061 1.00 26.49 H +ATOM 1830 HA ALA A1004 -19.802 3.121 -23.044 1.00 26.36 H +ATOM 1831 HB1 ALA A1004 -20.669 4.955 -24.388 1.00 27.23 H +ATOM 1832 HB2 ALA A1004 -20.149 3.690 -25.500 1.00 27.23 H +ATOM 1833 HB3 ALA A1004 -21.858 3.924 -25.167 1.00 27.23 H +ATOM 1834 N GLN A1005 -23.086 2.653 -22.836 1.00 24.98 N +ATOM 1835 CA GLN A1005 -24.260 2.646 -21.962 1.00 26.13 C +ATOM 1836 C GLN A1005 -24.000 1.861 -20.664 1.00 30.14 C +ATOM 1837 O GLN A1005 -24.277 2.381 -19.588 1.00 29.23 O +ATOM 1838 CB GLN A1005 -25.457 2.061 -22.743 1.00 27.37 C +ATOM 1839 CG GLN A1005 -26.795 2.043 -21.977 1.00 34.59 C +ATOM 1840 CD GLN A1005 -27.754 1.004 -22.560 1.00 45.52 C +ATOM 1841 OE1 GLN A1005 -28.047 1.022 -23.754 1.00 37.97 O +ATOM 1842 NE2 GLN A1005 -28.257 0.103 -21.715 1.00 40.39 N +ATOM 1843 H GLN A1005 -23.197 2.173 -23.719 1.00 24.98 H +ATOM 1844 HA GLN A1005 -24.491 3.679 -21.697 1.00 26.13 H +ATOM 1845 HB3 GLN A1005 -25.207 1.045 -23.045 1.00 27.37 H +ATOM 1846 HB2 GLN A1005 -25.597 2.607 -23.676 1.00 27.37 H +ATOM 1847 HG3 GLN A1005 -27.254 3.031 -22.015 1.00 34.59 H +ATOM 1848 HG2 GLN A1005 -26.655 1.816 -20.921 1.00 34.59 H +ATOM 1849 HE22 GLN A1005 -28.891 -0.608 -22.048 1.00 40.39 H +ATOM 1850 HE21 GLN A1005 -27.972 0.095 -20.742 1.00 40.39 H +ATOM 1851 N GLN A1006 -23.463 0.637 -20.801 1.00 27.56 N +ATOM 1852 CA GLN A1006 -23.149 -0.280 -19.705 1.00 27.14 C +ATOM 1853 C GLN A1006 -22.047 0.229 -18.763 1.00 28.50 C +ATOM 1854 O GLN A1006 -22.162 0.026 -17.555 1.00 29.35 O +ATOM 1855 CB GLN A1006 -22.827 -1.668 -20.285 1.00 28.20 C +ATOM 1856 CG GLN A1006 -24.079 -2.365 -20.858 1.00 30.44 C +ATOM 1857 CD GLN A1006 -23.782 -3.708 -21.527 1.00 43.69 C +ATOM 1858 OE1 GLN A1006 -22.651 -3.996 -21.917 1.00 40.01 O +ATOM 1859 NE2 GLN A1006 -24.818 -4.532 -21.686 1.00 39.19 N +ATOM 1860 H GLN A1006 -23.282 0.283 -21.732 1.00 27.56 H +ATOM 1861 HA GLN A1006 -24.051 -0.376 -19.098 1.00 27.14 H +ATOM 1862 HB3 GLN A1006 -22.390 -2.304 -19.514 1.00 28.20 H +ATOM 1863 HB2 GLN A1006 -22.065 -1.565 -21.060 1.00 28.20 H +ATOM 1864 HG3 GLN A1006 -24.582 -1.732 -21.586 1.00 30.44 H +ATOM 1865 HG2 GLN A1006 -24.811 -2.514 -20.067 1.00 30.44 H +ATOM 1866 HE22 GLN A1006 -24.692 -5.427 -22.143 1.00 39.19 H +ATOM 1867 HE21 GLN A1006 -25.736 -4.267 -21.356 1.00 39.19 H +ATOM 1868 N ILE A1007 -21.046 0.945 -19.310 1.00 24.53 N +ATOM 1869 CA ILE A1007 -20.058 1.701 -18.535 1.00 23.52 C +ATOM 1870 C ILE A1007 -20.726 2.820 -17.711 1.00 26.94 C +ATOM 1871 O ILE A1007 -20.409 2.944 -16.533 1.00 25.88 O +ATOM 1872 CB ILE A1007 -18.926 2.306 -19.426 1.00 26.23 C +ATOM 1873 CG1 ILE A1007 -18.019 1.193 -20.000 1.00 26.44 C +ATOM 1874 CG2 ILE A1007 -18.037 3.371 -18.740 1.00 26.63 C +ATOM 1875 CD1 ILE A1007 -17.292 1.594 -21.295 1.00 29.19 C +ATOM 1876 H ILE A1007 -21.001 1.051 -20.315 1.00 24.53 H +ATOM 1877 HA ILE A1007 -19.596 1.006 -17.831 1.00 23.52 H +ATOM 1878 HB ILE A1007 -19.417 2.795 -20.269 1.00 26.23 H +ATOM 1879 HG13 ILE A1007 -18.602 0.298 -20.198 1.00 26.44 H +ATOM 1880 HG12 ILE A1007 -17.290 0.891 -19.247 1.00 26.44 H +ATOM 1881 HG21 ILE A1007 -17.213 3.674 -19.386 1.00 26.63 H +ATOM 1882 HG22 ILE A1007 -18.587 4.279 -18.493 1.00 26.63 H +ATOM 1883 HG23 ILE A1007 -17.601 2.982 -17.819 1.00 26.63 H +ATOM 1884 HD11 ILE A1007 -17.110 0.724 -21.926 1.00 29.19 H +ATOM 1885 HD12 ILE A1007 -17.870 2.304 -21.886 1.00 29.19 H +ATOM 1886 HD13 ILE A1007 -16.329 2.054 -21.079 1.00 29.19 H +ATOM 1887 N CYS A1008 -21.668 3.569 -18.315 1.00 24.96 N +ATOM 1888 CA CYS A1008 -22.410 4.640 -17.643 1.00 26.23 C +ATOM 1889 C CYS A1008 -23.338 4.140 -16.522 1.00 28.78 C +ATOM 1890 O CYS A1008 -23.478 4.846 -15.526 1.00 27.82 O +ATOM 1891 CB CYS A1008 -23.199 5.532 -18.621 1.00 27.44 C +ATOM 1892 SG CYS A1008 -22.051 6.468 -19.659 1.00 31.30 S +ATOM 1893 H CYS A1008 -21.895 3.404 -19.286 1.00 24.96 H +ATOM 1894 HA CYS A1008 -21.660 5.257 -17.153 1.00 26.23 H +ATOM 1895 HB3 CYS A1008 -23.812 6.254 -18.081 1.00 27.44 H +ATOM 1896 HB2 CYS A1008 -23.867 4.949 -19.254 1.00 27.44 H +ATOM 1897 HG CYS A1008 -21.637 5.425 -20.388 1.00 31.30 H +ATOM 1898 N GLU A1009 -23.920 2.938 -16.675 1.00 27.13 N +ATOM 1899 CA GLU A1009 -24.733 2.268 -15.657 1.00 27.79 C +ATOM 1900 C GLU A1009 -23.912 1.783 -14.445 1.00 31.65 C +ATOM 1901 O GLU A1009 -24.399 1.889 -13.319 1.00 32.67 O +ATOM 1902 CB GLU A1009 -25.543 1.123 -16.306 1.00 29.33 C +ATOM 1903 CG GLU A1009 -26.670 1.630 -17.233 1.00 35.16 C +ATOM 1904 CD GLU A1009 -27.452 0.517 -17.939 1.00 58.21 C +ATOM 1905 OE1 GLU A1009 -26.841 -0.181 -18.778 1.00 48.70 O +ATOM 1906 OE2 GLU A1009 -28.669 0.409 -17.672 1.00 60.77 O1- +ATOM 1907 H GLU A1009 -23.784 2.431 -17.540 1.00 27.13 H +ATOM 1908 HA GLU A1009 -25.446 2.996 -15.268 1.00 27.79 H +ATOM 1909 HB3 GLU A1009 -25.971 0.479 -15.537 1.00 29.33 H +ATOM 1910 HB2 GLU A1009 -24.863 0.498 -16.884 1.00 29.33 H +ATOM 1911 HG3 GLU A1009 -26.258 2.273 -18.007 1.00 35.16 H +ATOM 1912 HG2 GLU A1009 -27.358 2.252 -16.659 1.00 35.16 H +ATOM 1913 N GLY A1010 -22.678 1.302 -14.684 1.00 27.84 N +ATOM 1914 CA GLY A1010 -21.757 0.860 -13.634 1.00 27.29 C +ATOM 1915 C GLY A1010 -21.100 2.051 -12.916 1.00 30.56 C +ATOM 1916 O GLY A1010 -20.877 1.977 -11.709 1.00 30.70 O +ATOM 1917 H GLY A1010 -22.350 1.239 -15.639 1.00 27.84 H +ATOM 1918 HA3 GLY A1010 -20.981 0.244 -14.087 1.00 27.29 H +ATOM 1919 HA2 GLY A1010 -22.276 0.232 -12.908 1.00 27.29 H +ATOM 1920 N MET A1011 -20.818 3.147 -13.644 1.00 27.80 N +ATOM 1921 CA MET A1011 -20.246 4.387 -13.112 1.00 26.42 C +ATOM 1922 C MET A1011 -21.264 5.246 -12.341 1.00 31.30 C +ATOM 1923 O MET A1011 -20.866 5.900 -11.379 1.00 31.07 O +ATOM 1924 CB MET A1011 -19.609 5.206 -14.252 1.00 27.40 C +ATOM 1925 CG MET A1011 -18.282 4.647 -14.803 1.00 29.13 C +ATOM 1926 SD MET A1011 -16.903 4.468 -13.634 1.00 32.16 S +ATOM 1927 CE MET A1011 -16.935 6.101 -12.864 1.00 29.76 C +ATOM 1928 H MET A1011 -21.000 3.137 -14.639 1.00 27.80 H +ATOM 1929 HA MET A1011 -19.465 4.122 -12.399 1.00 26.42 H +ATOM 1930 HB3 MET A1011 -19.439 6.229 -13.920 1.00 27.40 H +ATOM 1931 HB2 MET A1011 -20.323 5.296 -15.072 1.00 27.40 H +ATOM 1932 HG3 MET A1011 -17.947 5.292 -15.614 1.00 29.13 H +ATOM 1933 HG2 MET A1011 -18.438 3.669 -15.249 1.00 29.13 H +ATOM 1934 HE1 MET A1011 -16.007 6.289 -12.329 1.00 29.76 H +ATOM 1935 HE2 MET A1011 -17.067 6.868 -13.624 1.00 29.76 H +ATOM 1936 HE3 MET A1011 -17.760 6.167 -12.156 1.00 29.76 H +ATOM 1937 N ALA A1012 -22.550 5.215 -12.739 1.00 27.75 N +ATOM 1938 CA ALA A1012 -23.648 5.853 -12.006 1.00 28.69 C +ATOM 1939 C ALA A1012 -23.910 5.181 -10.651 1.00 34.11 C +ATOM 1940 O ALA A1012 -24.159 5.887 -9.675 1.00 34.50 O +ATOM 1941 CB ALA A1012 -24.928 5.851 -12.850 1.00 29.26 C +ATOM 1942 H ALA A1012 -22.809 4.689 -13.563 1.00 27.75 H +ATOM 1943 HA ALA A1012 -23.371 6.892 -11.815 1.00 28.69 H +ATOM 1944 HB1 ALA A1012 -25.772 6.255 -12.290 1.00 29.26 H +ATOM 1945 HB2 ALA A1012 -24.814 6.467 -13.739 1.00 29.26 H +ATOM 1946 HB3 ALA A1012 -25.195 4.842 -13.168 1.00 29.26 H +ATOM 1947 N TYR A1013 -23.798 3.840 -10.611 1.00 31.58 N +ATOM 1948 CA TYR A1013 -23.827 3.053 -9.380 1.00 32.97 C +ATOM 1949 C TYR A1013 -22.640 3.371 -8.452 1.00 36.19 C +ATOM 1950 O TYR A1013 -22.866 3.557 -7.260 1.00 37.27 O +ATOM 1951 CB TYR A1013 -23.945 1.548 -9.711 1.00 34.46 C +ATOM 1952 CG TYR A1013 -23.718 0.625 -8.524 1.00 37.28 C +ATOM 1953 CD1 TYR A1013 -24.724 0.455 -7.550 1.00 41.29 C +ATOM 1954 CD2 TYR A1013 -22.473 -0.014 -8.360 1.00 37.10 C +ATOM 1955 CE1 TYR A1013 -24.474 -0.330 -6.408 1.00 41.87 C +ATOM 1956 CE2 TYR A1013 -22.228 -0.809 -7.225 1.00 38.57 C +ATOM 1957 CZ TYR A1013 -23.222 -0.953 -6.240 1.00 45.11 C +ATOM 1958 OH TYR A1013 -22.967 -1.691 -5.121 1.00 46.37 O +ATOM 1959 H TYR A1013 -23.608 3.331 -11.463 1.00 31.58 H +ATOM 1960 HA TYR A1013 -24.737 3.335 -8.846 1.00 32.97 H +ATOM 1961 HB3 TYR A1013 -23.222 1.285 -10.484 1.00 34.46 H +ATOM 1962 HB2 TYR A1013 -24.924 1.341 -10.144 1.00 34.46 H +ATOM 1963 HD1 TYR A1013 -25.678 0.949 -7.665 1.00 41.29 H +ATOM 1964 HD2 TYR A1013 -21.701 0.117 -9.101 1.00 37.10 H +ATOM 1965 HE1 TYR A1013 -25.242 -0.441 -5.657 1.00 41.87 H +ATOM 1966 HE2 TYR A1013 -21.274 -1.301 -7.114 1.00 38.57 H +ATOM 1967 HH TYR A1013 -23.707 -1.720 -4.509 1.00 46.37 H +ATOM 1968 N LEU A1014 -21.418 3.454 -9.010 1.00 29.93 N +ATOM 1969 CA LEU A1014 -20.185 3.776 -8.283 1.00 29.88 C +ATOM 1970 C LEU A1014 -20.253 5.139 -7.564 1.00 33.60 C +ATOM 1971 O LEU A1014 -19.828 5.237 -6.413 1.00 34.49 O +ATOM 1972 CB LEU A1014 -18.993 3.704 -9.268 1.00 29.28 C +ATOM 1973 CG LEU A1014 -17.594 3.877 -8.637 1.00 33.67 C +ATOM 1974 CD1 LEU A1014 -17.231 2.683 -7.740 1.00 34.68 C +ATOM 1975 CD2 LEU A1014 -16.520 4.112 -9.712 1.00 34.91 C +ATOM 1976 H LEU A1014 -21.314 3.276 -10.000 1.00 29.93 H +ATOM 1977 HA LEU A1014 -20.058 3.004 -7.523 1.00 29.88 H +ATOM 1978 HB3 LEU A1014 -19.127 4.478 -10.024 1.00 29.28 H +ATOM 1979 HB2 LEU A1014 -19.021 2.757 -9.810 1.00 29.28 H +ATOM 1980 HG LEU A1014 -17.589 4.772 -8.018 1.00 33.67 H +ATOM 1981 HD11 LEU A1014 -16.172 2.680 -7.479 1.00 34.68 H +ATOM 1982 HD12 LEU A1014 -17.791 2.707 -6.807 1.00 34.68 H +ATOM 1983 HD13 LEU A1014 -17.457 1.738 -8.233 1.00 34.68 H +ATOM 1984 HD21 LEU A1014 -15.641 3.483 -9.571 1.00 34.91 H +ATOM 1985 HD22 LEU A1014 -16.897 3.912 -10.714 1.00 34.91 H +ATOM 1986 HD23 LEU A1014 -16.182 5.149 -9.692 1.00 34.91 H +ATOM 1987 N HIS A1015 -20.827 6.143 -8.248 1.00 30.39 N +ATOM 1988 CA HIS A1015 -21.031 7.501 -7.741 1.00 30.40 C +ATOM 1989 C HIS A1015 -22.165 7.606 -6.710 1.00 37.10 C +ATOM 1990 O HIS A1015 -22.065 8.442 -5.812 1.00 37.94 O +ATOM 1991 CB HIS A1015 -21.278 8.449 -8.927 1.00 29.83 C +ATOM 1992 CG HIS A1015 -20.090 8.679 -9.827 1.00 31.72 C +ATOM 1993 ND1 HIS A1015 -20.081 9.704 -10.775 1.00 32.83 N +ATOM 1994 CD2 HIS A1015 -18.884 8.009 -9.891 1.00 32.40 C +ATOM 1995 CE1 HIS A1015 -18.891 9.622 -11.349 1.00 31.99 C +ATOM 1996 NE2 HIS A1015 -18.136 8.645 -10.858 1.00 31.94 N +ATOM 1997 H HIS A1015 -21.146 5.973 -9.192 1.00 30.39 H +ATOM 1998 HA HIS A1015 -20.120 7.823 -7.232 1.00 30.40 H +ATOM 1999 HB3 HIS A1015 -21.602 9.425 -8.563 1.00 29.83 H +ATOM 2000 HB2 HIS A1015 -22.092 8.068 -9.545 1.00 29.83 H +ATOM 2001 HD2 HIS A1015 -18.502 7.162 -9.341 1.00 32.40 H +ATOM 2002 HE1 HIS A1015 -18.579 10.265 -12.152 1.00 31.99 H +ATOM 2003 HE2 HIS A1015 -17.182 8.429 -11.127 1.00 31.94 H +ATOM 2004 N ALA A1016 -23.190 6.741 -6.824 1.00 34.33 N +ATOM 2005 CA ALA A1016 -24.267 6.595 -5.841 1.00 35.70 C +ATOM 2006 C ALA A1016 -23.801 5.921 -4.536 1.00 40.39 C +ATOM 2007 O ALA A1016 -24.346 6.233 -3.479 1.00 42.00 O +ATOM 2008 CB ALA A1016 -25.434 5.825 -6.476 1.00 36.70 C +ATOM 2009 H ALA A1016 -23.209 6.096 -7.602 1.00 34.33 H +ATOM 2010 HA ALA A1016 -24.627 7.594 -5.586 1.00 35.70 H +ATOM 2011 HB1 ALA A1016 -26.271 5.737 -5.782 1.00 36.70 H +ATOM 2012 HB2 ALA A1016 -25.803 6.336 -7.366 1.00 36.70 H +ATOM 2013 HB3 ALA A1016 -25.143 4.816 -6.770 1.00 36.70 H +ATOM 2014 N GLN A1017 -22.767 5.063 -4.626 1.00 37.13 N +ATOM 2015 CA GLN A1017 -22.025 4.502 -3.492 1.00 37.34 C +ATOM 2016 C GLN A1017 -20.950 5.464 -2.933 1.00 40.83 C +ATOM 2017 O GLN A1017 -20.252 5.093 -1.990 1.00 41.85 O +ATOM 2018 CB GLN A1017 -21.404 3.143 -3.909 1.00 37.57 C +ATOM 2019 CG GLN A1017 -22.404 2.021 -4.263 1.00 50.69 C +ATOM 2020 CD GLN A1017 -23.424 1.726 -3.164 1.00 63.42 C +ATOM 2021 OE1 GLN A1017 -23.054 1.402 -2.039 1.00 61.45 O +ATOM 2022 NE2 GLN A1017 -24.714 1.821 -3.490 1.00 53.50 N +ATOM 2023 H GLN A1017 -22.399 4.842 -5.542 1.00 37.13 H +ATOM 2024 HA GLN A1017 -22.720 4.334 -2.669 1.00 37.34 H +ATOM 2025 HB3 GLN A1017 -20.764 2.775 -3.106 1.00 37.57 H +ATOM 2026 HB2 GLN A1017 -20.745 3.294 -4.764 1.00 37.57 H +ATOM 2027 HG3 GLN A1017 -21.855 1.102 -4.472 1.00 50.69 H +ATOM 2028 HG2 GLN A1017 -22.936 2.263 -5.178 1.00 50.69 H +ATOM 2029 HE22 GLN A1017 -25.424 1.636 -2.796 1.00 53.50 H +ATOM 2030 HE21 GLN A1017 -24.988 2.094 -4.423 1.00 53.50 H +ATOM 2031 N HIS A1018 -20.848 6.678 -3.506 1.00 43.65 N +ATOM 2032 CA HIS A1018 -19.961 7.779 -3.121 1.00 42.72 C +ATOM 2033 C HIS A1018 -18.462 7.498 -3.335 1.00 42.39 C +ATOM 2034 O HIS A1018 -17.635 7.945 -2.541 1.00 42.28 O +ATOM 2035 CB HIS A1018 -20.305 8.328 -1.715 1.00 46.64 C +ATOM 2036 CG HIS A1018 -21.668 8.967 -1.627 1.00 52.37 C +ATOM 2037 ND1 HIS A1018 -21.918 10.258 -2.062 1.00 54.35 N +ATOM 2038 CD2 HIS A1018 -22.868 8.502 -1.136 1.00 56.51 C +ATOM 2039 CE1 HIS A1018 -23.208 10.508 -1.829 1.00 55.92 C +ATOM 2040 NE2 HIS A1018 -23.848 9.488 -1.270 1.00 57.64 N +ATOM 2041 H HIS A1018 -21.476 6.893 -4.269 1.00 43.65 H +ATOM 2042 HA HIS A1018 -20.187 8.568 -3.836 1.00 42.72 H +ATOM 2043 HB3 HIS A1018 -19.590 9.093 -1.418 1.00 46.64 H +ATOM 2044 HB2 HIS A1018 -20.233 7.546 -0.960 1.00 46.64 H +ATOM 2045 HD1 HIS A1018 -21.251 10.902 -2.469 1.00 54.35 H +ATOM 2046 HD2 HIS A1018 -23.101 7.539 -0.705 1.00 56.51 H +ATOM 2047 HE1 HIS A1018 -23.682 11.449 -2.069 1.00 55.92 H +ATOM 2048 N TYR A1019 -18.143 6.799 -4.435 1.00 35.47 N +ATOM 2049 CA TYR A1019 -16.778 6.548 -4.893 1.00 33.30 C +ATOM 2050 C TYR A1019 -16.547 7.208 -6.261 1.00 34.14 C +ATOM 2051 O TYR A1019 -17.477 7.333 -7.055 1.00 33.14 O +ATOM 2052 CB TYR A1019 -16.541 5.029 -5.016 1.00 34.28 C +ATOM 2053 CG TYR A1019 -16.655 4.219 -3.737 1.00 38.78 C +ATOM 2054 CD1 TYR A1019 -15.679 4.343 -2.728 1.00 41.85 C +ATOM 2055 CD2 TYR A1019 -17.719 3.310 -3.565 1.00 40.74 C +ATOM 2056 CE1 TYR A1019 -15.775 3.578 -1.550 1.00 44.99 C +ATOM 2057 CE2 TYR A1019 -17.803 2.527 -2.397 1.00 43.80 C +ATOM 2058 CZ TYR A1019 -16.830 2.660 -1.388 1.00 51.67 C +ATOM 2059 OH TYR A1019 -16.905 1.896 -0.259 1.00 54.79 O +ATOM 2060 H TYR A1019 -18.877 6.456 -5.041 1.00 35.47 H +ATOM 2061 HA TYR A1019 -16.062 6.962 -4.186 1.00 33.30 H +ATOM 2062 HB3 TYR A1019 -15.546 4.842 -5.425 1.00 34.28 H +ATOM 2063 HB2 TYR A1019 -17.242 4.622 -5.740 1.00 34.28 H +ATOM 2064 HD1 TYR A1019 -14.849 5.018 -2.862 1.00 41.85 H +ATOM 2065 HD2 TYR A1019 -18.467 3.204 -4.334 1.00 40.74 H +ATOM 2066 HE1 TYR A1019 -15.020 3.679 -0.784 1.00 44.99 H +ATOM 2067 HE2 TYR A1019 -18.613 1.822 -2.279 1.00 43.80 H +ATOM 2068 HH TYR A1019 -16.208 2.090 0.372 1.00 54.79 H +ATOM 2069 N ILE A1020 -15.278 7.546 -6.519 1.00 29.77 N +ATOM 2070 CA ILE A1020 -14.725 7.909 -7.826 1.00 28.07 C +ATOM 2071 C ILE A1020 -13.739 6.808 -8.264 1.00 32.77 C +ATOM 2072 O ILE A1020 -13.136 6.167 -7.402 1.00 34.18 O +ATOM 2073 CB ILE A1020 -13.969 9.271 -7.765 1.00 30.74 C +ATOM 2074 CG1 ILE A1020 -12.971 9.371 -6.579 1.00 31.83 C +ATOM 2075 CG2 ILE A1020 -14.985 10.428 -7.776 1.00 31.74 C +ATOM 2076 CD1 ILE A1020 -12.098 10.628 -6.551 1.00 34.37 C +ATOM 2077 H ILE A1020 -14.587 7.409 -5.792 1.00 29.77 H +ATOM 2078 HA ILE A1020 -15.525 7.963 -8.567 1.00 28.07 H +ATOM 2079 HB ILE A1020 -13.384 9.371 -8.681 1.00 30.74 H +ATOM 2080 HG13 ILE A1020 -12.303 8.511 -6.574 1.00 31.83 H +ATOM 2081 HG12 ILE A1020 -13.513 9.327 -5.639 1.00 31.83 H +ATOM 2082 HG21 ILE A1020 -14.500 11.403 -7.805 1.00 31.74 H +ATOM 2083 HG22 ILE A1020 -15.629 10.370 -8.655 1.00 31.74 H +ATOM 2084 HG23 ILE A1020 -15.631 10.399 -6.899 1.00 31.74 H +ATOM 2085 HD11 ILE A1020 -11.383 10.572 -5.731 1.00 34.37 H +ATOM 2086 HD12 ILE A1020 -11.528 10.724 -7.470 1.00 34.37 H +ATOM 2087 HD13 ILE A1020 -12.687 11.534 -6.412 1.00 34.37 H +ATOM 2088 N HIS A1021 -13.615 6.586 -9.584 1.00 29.57 N +ATOM 2089 CA HIS A1021 -12.789 5.519 -10.159 1.00 28.01 C +ATOM 2090 C HIS A1021 -11.325 5.941 -10.350 1.00 30.31 C +ATOM 2091 O HIS A1021 -10.439 5.176 -9.977 1.00 28.41 O +ATOM 2092 CB HIS A1021 -13.408 5.026 -11.483 1.00 27.19 C +ATOM 2093 CG HIS A1021 -12.865 3.702 -11.963 1.00 29.30 C +ATOM 2094 ND1 HIS A1021 -11.689 3.600 -12.708 1.00 30.35 N +ATOM 2095 CD2 HIS A1021 -13.372 2.436 -11.765 1.00 30.30 C +ATOM 2096 CE1 HIS A1021 -11.528 2.303 -12.926 1.00 29.49 C +ATOM 2097 NE2 HIS A1021 -12.492 1.563 -12.380 1.00 29.77 N +ATOM 2098 H HIS A1021 -14.127 7.166 -10.239 1.00 29.57 H +ATOM 2099 HA HIS A1021 -12.807 4.674 -9.466 1.00 28.01 H +ATOM 2100 HB3 HIS A1021 -13.281 5.766 -12.275 1.00 27.19 H +ATOM 2101 HB2 HIS A1021 -14.480 4.899 -11.363 1.00 27.19 H +ATOM 2102 HD2 HIS A1021 -14.257 2.098 -11.249 1.00 30.30 H +ATOM 2103 HE1 HIS A1021 -10.699 1.885 -13.478 1.00 29.49 H +ATOM 2104 HE2 HIS A1021 -12.556 0.555 -12.415 1.00 29.77 H +ATOM 2105 N ARG A1022 -11.098 7.129 -10.941 1.00 26.88 N +ATOM 2106 CA ARG A1022 -9.786 7.728 -11.236 1.00 26.62 C +ATOM 2107 C ARG A1022 -8.910 6.986 -12.274 1.00 29.84 C +ATOM 2108 O ARG A1022 -7.772 7.406 -12.481 1.00 30.79 O +ATOM 2109 CB ARG A1022 -8.983 8.005 -9.943 1.00 26.30 C +ATOM 2110 CG ARG A1022 -9.681 8.927 -8.922 1.00 34.16 C +ATOM 2111 CD ARG A1022 -8.869 9.218 -7.642 1.00 40.37 C +ATOM 2112 NE ARG A1022 -7.497 9.677 -7.934 1.00 53.37 N +ATOM 2113 CZ ARG A1022 -6.339 9.257 -7.389 1.00 66.01 C +ATOM 2114 NH1 ARG A1022 -6.295 8.374 -6.380 1.00 50.08 N +ATOM 2115 NH2 ARG A1022 -5.188 9.728 -7.884 1.00 58.24 N1+ +ATOM 2116 H ARG A1022 -11.897 7.674 -11.242 1.00 26.88 H +ATOM 2117 HA ARG A1022 -10.005 8.689 -11.696 1.00 26.62 H +ATOM 2118 HB3 ARG A1022 -8.042 8.474 -10.228 1.00 26.30 H +ATOM 2119 HB2 ARG A1022 -8.704 7.067 -9.470 1.00 26.30 H +ATOM 2120 HG3 ARG A1022 -10.573 8.388 -8.600 1.00 34.16 H +ATOM 2121 HG2 ARG A1022 -10.042 9.846 -9.375 1.00 34.16 H +ATOM 2122 HD3 ARG A1022 -8.961 8.430 -6.897 1.00 40.37 H +ATOM 2123 HD2 ARG A1022 -9.306 10.100 -7.175 1.00 40.37 H +ATOM 2124 HE ARG A1022 -7.435 10.345 -8.690 1.00 53.37 H +ATOM 2125 HH12 ARG A1022 -5.412 8.059 -6.008 1.00 50.08 H +ATOM 2126 HH11 ARG A1022 -7.151 7.943 -6.061 1.00 50.08 H +ATOM 2127 HH22 ARG A1022 -4.302 9.408 -7.521 1.00 58.24 H +ATOM 2128 HH21 ARG A1022 -5.192 10.362 -8.671 1.00 58.24 H +ATOM 2129 N ASN A1023 -9.426 5.933 -12.929 1.00 25.28 N +ATOM 2130 CA ASN A1023 -8.676 5.139 -13.906 1.00 24.95 C +ATOM 2131 C ASN A1023 -9.606 4.578 -14.997 1.00 27.49 C +ATOM 2132 O ASN A1023 -9.399 3.452 -15.443 1.00 27.32 O +ATOM 2133 CB ASN A1023 -7.876 4.024 -13.172 1.00 27.86 C +ATOM 2134 CG ASN A1023 -6.623 3.507 -13.895 1.00 46.94 C +ATOM 2135 OD1 ASN A1023 -6.226 4.007 -14.945 1.00 37.71 O +ATOM 2136 ND2 ASN A1023 -5.995 2.476 -13.325 1.00 47.99 N +ATOM 2137 H ASN A1023 -10.369 5.627 -12.734 1.00 25.28 H +ATOM 2138 HA ASN A1023 -7.998 5.774 -14.478 1.00 24.95 H +ATOM 2139 HB3 ASN A1023 -8.526 3.188 -12.912 1.00 27.86 H +ATOM 2140 HB2 ASN A1023 -7.510 4.415 -12.225 1.00 27.86 H +ATOM 2141 HD22 ASN A1023 -5.174 2.080 -13.759 1.00 47.99 H +ATOM 2142 HD21 ASN A1023 -6.349 2.063 -12.474 1.00 47.99 H +ATOM 2143 N LEU A1024 -10.638 5.337 -15.402 1.00 23.70 N +ATOM 2144 CA LEU A1024 -11.607 4.888 -16.402 1.00 23.85 C +ATOM 2145 C LEU A1024 -11.010 5.011 -17.818 1.00 29.77 C +ATOM 2146 O LEU A1024 -10.776 6.121 -18.295 1.00 30.30 O +ATOM 2147 CB LEU A1024 -12.937 5.645 -16.204 1.00 23.60 C +ATOM 2148 CG LEU A1024 -14.121 5.127 -17.049 1.00 28.86 C +ATOM 2149 CD1 LEU A1024 -14.496 3.663 -16.728 1.00 29.18 C +ATOM 2150 CD2 LEU A1024 -15.331 6.053 -16.873 1.00 32.57 C +ATOM 2151 H LEU A1024 -10.775 6.263 -15.014 1.00 23.70 H +ATOM 2152 HA LEU A1024 -11.807 3.832 -16.209 1.00 23.85 H +ATOM 2153 HB3 LEU A1024 -12.781 6.701 -16.416 1.00 23.60 H +ATOM 2154 HB2 LEU A1024 -13.218 5.597 -15.151 1.00 23.60 H +ATOM 2155 HG LEU A1024 -13.844 5.175 -18.102 1.00 28.86 H +ATOM 2156 HD11 LEU A1024 -15.563 3.544 -16.539 1.00 29.18 H +ATOM 2157 HD12 LEU A1024 -14.239 3.005 -17.558 1.00 29.18 H +ATOM 2158 HD13 LEU A1024 -13.984 3.290 -15.841 1.00 29.18 H +ATOM 2159 HD21 LEU A1024 -16.208 5.667 -17.393 1.00 32.57 H +ATOM 2160 HD22 LEU A1024 -15.589 6.176 -15.821 1.00 32.57 H +ATOM 2161 HD23 LEU A1024 -15.117 7.044 -17.269 1.00 32.57 H +ATOM 2162 N ALA A1025 -10.753 3.847 -18.432 1.00 25.59 N +ATOM 2163 CA ALA A1025 -10.110 3.677 -19.735 1.00 24.45 C +ATOM 2164 C ALA A1025 -10.485 2.297 -20.301 1.00 24.35 C +ATOM 2165 O ALA A1025 -10.935 1.437 -19.542 1.00 23.60 O +ATOM 2166 CB ALA A1025 -8.589 3.821 -19.572 1.00 25.60 C +ATOM 2167 H ALA A1025 -10.996 2.984 -17.966 1.00 25.59 H +ATOM 2168 HA ALA A1025 -10.463 4.444 -20.425 1.00 24.45 H +ATOM 2169 HB1 ALA A1025 -8.106 3.875 -20.545 1.00 25.60 H +ATOM 2170 HB2 ALA A1025 -8.325 4.734 -19.036 1.00 25.60 H +ATOM 2171 HB3 ALA A1025 -8.156 2.979 -19.033 1.00 25.60 H +ATOM 2172 N ALA A1026 -10.279 2.090 -21.614 1.00 21.93 N +ATOM 2173 CA ALA A1026 -10.592 0.832 -22.313 1.00 22.59 C +ATOM 2174 C ALA A1026 -9.770 -0.391 -21.853 1.00 27.08 C +ATOM 2175 O ALA A1026 -10.254 -1.515 -21.983 1.00 26.36 O +ATOM 2176 CB ALA A1026 -10.448 1.041 -23.824 1.00 24.44 C +ATOM 2177 H ALA A1026 -9.903 2.836 -22.187 1.00 21.93 H +ATOM 2178 HA ALA A1026 -11.640 0.605 -22.111 1.00 22.59 H +ATOM 2179 HB1 ALA A1026 -10.740 0.144 -24.372 1.00 24.44 H +ATOM 2180 HB2 ALA A1026 -11.086 1.855 -24.170 1.00 24.44 H +ATOM 2181 HB3 ALA A1026 -9.420 1.279 -24.102 1.00 24.44 H +ATOM 2182 N ARG A1027 -8.571 -0.153 -21.289 1.00 25.25 N +ATOM 2183 CA ARG A1027 -7.742 -1.138 -20.582 1.00 25.45 C +ATOM 2184 C ARG A1027 -8.429 -1.703 -19.324 1.00 28.29 C +ATOM 2185 O ARG A1027 -8.246 -2.876 -18.998 1.00 27.42 O +ATOM 2186 CB ARG A1027 -6.412 -0.445 -20.204 1.00 27.95 C +ATOM 2187 CG ARG A1027 -5.398 -1.307 -19.418 1.00 42.70 C +ATOM 2188 CD ARG A1027 -4.136 -0.534 -18.994 1.00 56.67 C +ATOM 2189 NE ARG A1027 -3.254 -0.207 -20.133 1.00 69.04 N +ATOM 2190 CZ ARG A1027 -2.490 0.890 -20.306 1.00 82.45 C +ATOM 2191 NH1 ARG A1027 -1.728 0.976 -21.403 1.00 58.12 N +ATOM 2192 NH2 ARG A1027 -2.459 1.900 -19.422 1.00 78.84 N1+ +ATOM 2193 H ARG A1027 -8.231 0.799 -21.264 1.00 25.25 H +ATOM 2194 HA ARG A1027 -7.533 -1.966 -21.261 1.00 25.45 H +ATOM 2195 HB3 ARG A1027 -6.641 0.439 -19.605 1.00 27.95 H +ATOM 2196 HB2 ARG A1027 -5.939 -0.068 -21.108 1.00 27.95 H +ATOM 2197 HG3 ARG A1027 -5.110 -2.131 -20.072 1.00 42.70 H +ATOM 2198 HG2 ARG A1027 -5.829 -1.774 -18.533 1.00 42.70 H +ATOM 2199 HD3 ARG A1027 -3.599 -1.050 -18.197 1.00 56.67 H +ATOM 2200 HD2 ARG A1027 -4.475 0.408 -18.564 1.00 56.67 H +ATOM 2201 HE ARG A1027 -3.200 -0.927 -20.839 1.00 69.04 H +ATOM 2202 HH12 ARG A1027 -1.140 1.783 -21.554 1.00 58.12 H +ATOM 2203 HH11 ARG A1027 -1.724 0.229 -22.083 1.00 58.12 H +ATOM 2204 HH22 ARG A1027 -1.876 2.709 -19.577 1.00 78.84 H +ATOM 2205 HH21 ARG A1027 -3.018 1.846 -18.582 1.00 78.84 H +ATOM 2206 N ASN A1028 -9.183 -0.832 -18.640 1.00 25.48 N +ATOM 2207 CA ASN A1028 -9.817 -1.069 -17.344 1.00 25.69 C +ATOM 2208 C ASN A1028 -11.308 -1.430 -17.486 1.00 31.11 C +ATOM 2209 O ASN A1028 -11.981 -1.539 -16.464 1.00 31.65 O +ATOM 2210 CB ASN A1028 -9.606 0.183 -16.457 1.00 25.12 C +ATOM 2211 CG ASN A1028 -8.121 0.492 -16.223 1.00 40.47 C +ATOM 2212 OD1 ASN A1028 -7.429 -0.258 -15.546 1.00 35.79 O +ATOM 2213 ND2 ASN A1028 -7.614 1.589 -16.784 1.00 30.20 N +ATOM 2214 H ASN A1028 -9.310 0.097 -19.016 1.00 25.48 H +ATOM 2215 HA ASN A1028 -9.340 -1.919 -16.854 1.00 25.69 H +ATOM 2216 HB3 ASN A1028 -10.060 0.035 -15.477 1.00 25.12 H +ATOM 2217 HB2 ASN A1028 -10.102 1.051 -16.894 1.00 25.12 H +ATOM 2218 HD22 ASN A1028 -6.648 1.838 -16.627 1.00 30.20 H +ATOM 2219 HD21 ASN A1028 -8.211 2.227 -17.289 1.00 30.20 H +ATOM 2220 N VAL A1029 -11.798 -1.634 -18.722 1.00 26.95 N +ATOM 2221 CA VAL A1029 -13.137 -2.148 -19.002 1.00 26.70 C +ATOM 2222 C VAL A1029 -12.981 -3.497 -19.724 1.00 31.33 C +ATOM 2223 O VAL A1029 -12.359 -3.563 -20.784 1.00 31.48 O +ATOM 2224 CB VAL A1029 -13.977 -1.177 -19.877 1.00 30.65 C +ATOM 2225 CG1 VAL A1029 -15.345 -1.763 -20.277 1.00 31.45 C +ATOM 2226 CG2 VAL A1029 -14.210 0.161 -19.151 1.00 29.49 C +ATOM 2227 H VAL A1029 -11.191 -1.521 -19.521 1.00 26.95 H +ATOM 2228 HA VAL A1029 -13.685 -2.315 -18.073 1.00 26.70 H +ATOM 2229 HB VAL A1029 -13.421 -0.962 -20.792 1.00 30.65 H +ATOM 2230 HG11 VAL A1029 -15.933 -1.046 -20.849 1.00 31.45 H +ATOM 2231 HG12 VAL A1029 -15.249 -2.656 -20.890 1.00 31.45 H +ATOM 2232 HG13 VAL A1029 -15.920 -2.034 -19.392 1.00 31.45 H +ATOM 2233 HG21 VAL A1029 -14.742 0.866 -19.787 1.00 29.49 H +ATOM 2234 HG22 VAL A1029 -14.798 0.020 -18.244 1.00 29.49 H +ATOM 2235 HG23 VAL A1029 -13.276 0.637 -18.861 1.00 29.49 H +ATOM 2236 N LEU A1030 -13.546 -4.536 -19.098 1.00 29.26 N +ATOM 2237 CA LEU A1030 -13.436 -5.943 -19.459 1.00 29.87 C +ATOM 2238 C LEU A1030 -14.734 -6.418 -20.127 1.00 34.28 C +ATOM 2239 O LEU A1030 -15.816 -5.980 -19.744 1.00 33.78 O +ATOM 2240 CB LEU A1030 -13.148 -6.758 -18.176 1.00 30.51 C +ATOM 2241 CG LEU A1030 -11.951 -6.266 -17.329 1.00 34.35 C +ATOM 2242 CD1 LEU A1030 -11.872 -7.047 -16.005 1.00 34.54 C +ATOM 2243 CD2 LEU A1030 -10.623 -6.313 -18.110 1.00 35.67 C +ATOM 2244 H LEU A1030 -14.086 -4.359 -18.259 1.00 29.26 H +ATOM 2245 HA LEU A1030 -12.621 -6.087 -20.160 1.00 29.87 H +ATOM 2246 HB3 LEU A1030 -12.979 -7.800 -18.451 1.00 30.51 H +ATOM 2247 HB2 LEU A1030 -14.036 -6.746 -17.542 1.00 30.51 H +ATOM 2248 HG LEU A1030 -12.117 -5.226 -17.045 1.00 34.35 H +ATOM 2249 HD11 LEU A1030 -10.872 -7.030 -15.574 1.00 34.54 H +ATOM 2250 HD12 LEU A1030 -12.543 -6.611 -15.265 1.00 34.54 H +ATOM 2251 HD13 LEU A1030 -12.159 -8.091 -16.136 1.00 34.54 H +ATOM 2252 HD21 LEU A1030 -9.806 -6.731 -17.525 1.00 35.67 H +ATOM 2253 HD22 LEU A1030 -10.705 -6.922 -19.009 1.00 35.67 H +ATOM 2254 HD23 LEU A1030 -10.318 -5.312 -18.416 1.00 35.67 H +ATOM 2255 N LEU A1031 -14.594 -7.316 -21.109 1.00 30.49 N +ATOM 2256 CA LEU A1031 -15.677 -7.861 -21.919 1.00 32.51 C +ATOM 2257 C LEU A1031 -15.990 -9.288 -21.446 1.00 35.33 C +ATOM 2258 O LEU A1031 -15.112 -10.149 -21.506 1.00 35.33 O +ATOM 2259 CB LEU A1031 -15.207 -7.837 -23.390 1.00 33.91 C +ATOM 2260 CG LEU A1031 -16.300 -8.165 -24.428 1.00 41.72 C +ATOM 2261 CD1 LEU A1031 -17.356 -7.057 -24.515 1.00 42.04 C +ATOM 2262 CD2 LEU A1031 -15.694 -8.428 -25.814 1.00 45.52 C +ATOM 2263 H LEU A1031 -13.666 -7.633 -21.362 1.00 30.49 H +ATOM 2264 HA LEU A1031 -16.569 -7.239 -21.820 1.00 32.51 H +ATOM 2265 HB3 LEU A1031 -14.372 -8.530 -23.503 1.00 33.91 H +ATOM 2266 HB2 LEU A1031 -14.790 -6.856 -23.620 1.00 33.91 H +ATOM 2267 HG LEU A1031 -16.798 -9.086 -24.124 1.00 41.72 H +ATOM 2268 HD11 LEU A1031 -17.955 -7.171 -25.417 1.00 42.04 H +ATOM 2269 HD12 LEU A1031 -18.043 -7.098 -23.674 1.00 42.04 H +ATOM 2270 HD13 LEU A1031 -16.904 -6.066 -24.534 1.00 42.04 H +ATOM 2271 HD21 LEU A1031 -16.150 -9.298 -26.285 1.00 45.52 H +ATOM 2272 HD22 LEU A1031 -15.842 -7.583 -26.487 1.00 45.52 H +ATOM 2273 HD23 LEU A1031 -14.622 -8.613 -25.760 1.00 45.52 H +ATOM 2274 N ASP A1032 -17.228 -9.514 -20.982 1.00 33.70 N +ATOM 2275 CA ASP A1032 -17.709 -10.826 -20.541 1.00 35.49 C +ATOM 2276 C ASP A1032 -18.164 -11.660 -21.752 1.00 42.98 C +ATOM 2277 O ASP A1032 -17.723 -12.797 -21.919 1.00 43.01 O +ATOM 2278 CB ASP A1032 -18.819 -10.678 -19.473 1.00 38.24 C +ATOM 2279 CG ASP A1032 -19.217 -11.988 -18.778 1.00 57.45 C +ATOM 2280 OD1 ASP A1032 -20.169 -12.637 -19.267 1.00 62.50 O +ATOM 2281 OD2 ASP A1032 -18.464 -12.390 -17.864 1.00 62.05 O1- +ATOM 2282 H ASP A1032 -17.906 -8.763 -20.973 1.00 33.70 H +ATOM 2283 HA ASP A1032 -16.876 -11.357 -20.081 1.00 35.49 H +ATOM 2284 HB3 ASP A1032 -19.699 -10.215 -19.919 1.00 38.24 H +ATOM 2285 HB2 ASP A1032 -18.494 -9.964 -18.715 1.00 38.24 H +ATOM 2286 N ASN A1033 -19.010 -11.038 -22.584 1.00 43.24 N +ATOM 2287 CA ASN A1033 -19.497 -11.544 -23.865 1.00 46.44 C +ATOM 2288 C ASN A1033 -19.762 -10.349 -24.795 1.00 51.69 C +ATOM 2289 O ASN A1033 -19.558 -9.204 -24.393 1.00 49.09 O +ATOM 2290 CB ASN A1033 -20.705 -12.501 -23.670 1.00 48.31 C +ATOM 2291 CG ASN A1033 -21.949 -11.872 -23.030 1.00 66.28 C +ATOM 2292 OD1 ASN A1033 -22.672 -11.112 -23.673 1.00 59.86 O +ATOM 2293 ND2 ASN A1033 -22.216 -12.201 -21.765 1.00 59.92 N +ATOM 2294 H ASN A1033 -19.290 -10.090 -22.372 1.00 43.24 H +ATOM 2295 HA ASN A1033 -18.695 -12.118 -24.328 1.00 46.44 H +ATOM 2296 HB3 ASN A1033 -20.392 -13.356 -23.068 1.00 48.31 H +ATOM 2297 HB2 ASN A1033 -21.003 -12.919 -24.632 1.00 48.31 H +ATOM 2298 HD22 ASN A1033 -23.031 -11.823 -21.306 1.00 59.92 H +ATOM 2299 HD21 ASN A1033 -21.587 -12.794 -21.239 1.00 59.92 H +ATOM 2300 N ASP A1034 -20.221 -10.630 -26.026 1.00 52.34 N +ATOM 2301 CA ASP A1034 -20.534 -9.638 -27.066 1.00 53.71 C +ATOM 2302 C ASP A1034 -21.498 -8.509 -26.638 1.00 56.50 C +ATOM 2303 O ASP A1034 -21.382 -7.409 -27.172 1.00 55.06 O +ATOM 2304 CB ASP A1034 -20.993 -10.260 -28.421 1.00 59.25 C +ATOM 2305 CG ASP A1034 -21.928 -11.488 -28.397 1.00 77.62 C +ATOM 2306 OD1 ASP A1034 -22.642 -11.701 -27.391 1.00 79.51 O +ATOM 2307 OD2 ASP A1034 -22.012 -12.132 -29.466 1.00 88.40 O1- +ATOM 2308 H ASP A1034 -20.404 -11.591 -26.277 1.00 52.34 H +ATOM 2309 HA ASP A1034 -19.581 -9.145 -27.267 1.00 53.71 H +ATOM 2310 HB3 ASP A1034 -20.101 -10.523 -28.992 1.00 59.25 H +ATOM 2311 HB2 ASP A1034 -21.502 -9.504 -29.021 1.00 59.25 H +ATOM 2312 N ARG A1035 -22.409 -8.787 -25.690 1.00 52.42 N +ATOM 2313 CA ARG A1035 -23.441 -7.861 -25.218 1.00 52.12 C +ATOM 2314 C ARG A1035 -23.328 -7.544 -23.710 1.00 53.91 C +ATOM 2315 O ARG A1035 -24.309 -7.055 -23.149 1.00 54.42 O +ATOM 2316 CB ARG A1035 -24.837 -8.437 -25.576 1.00 56.06 C +ATOM 2317 CG ARG A1035 -25.108 -8.714 -27.070 1.00 68.03 C +ATOM 2318 CD ARG A1035 -24.828 -7.517 -27.996 1.00 74.26 C +ATOM 2319 NE ARG A1035 -25.335 -7.729 -29.362 1.00 83.22 N +ATOM 2320 CZ ARG A1035 -26.539 -7.369 -29.847 1.00103.41 C +ATOM 2321 NH1 ARG A1035 -27.457 -6.739 -29.096 1.00 95.23 N +ATOM 2322 NH2 ARG A1035 -26.830 -7.652 -31.123 1.00 92.56 N1+ +ATOM 2323 H ARG A1035 -22.437 -9.717 -25.293 1.00 52.42 H +ATOM 2324 HA ARG A1035 -23.335 -6.896 -25.716 1.00 52.12 H +ATOM 2325 HB3 ARG A1035 -25.612 -7.749 -25.234 1.00 56.06 H +ATOM 2326 HB2 ARG A1035 -24.997 -9.361 -25.018 1.00 56.06 H +ATOM 2327 HG3 ARG A1035 -26.107 -9.122 -27.229 1.00 68.03 H +ATOM 2328 HG2 ARG A1035 -24.424 -9.514 -27.354 1.00 68.03 H +ATOM 2329 HD3 ARG A1035 -23.754 -7.453 -28.158 1.00 74.26 H +ATOM 2330 HD2 ARG A1035 -25.119 -6.565 -27.557 1.00 74.26 H +ATOM 2331 HE ARG A1035 -24.703 -8.223 -29.976 1.00 83.22 H +ATOM 2332 HH12 ARG A1035 -28.355 -6.483 -29.479 1.00 95.23 H +ATOM 2333 HH11 ARG A1035 -27.253 -6.528 -28.129 1.00 95.23 H +ATOM 2334 HH22 ARG A1035 -27.726 -7.401 -31.514 1.00 92.56 H +ATOM 2335 HH21 ARG A1035 -26.153 -8.124 -31.705 1.00 92.56 H +ATOM 2336 N LEU A1036 -22.168 -7.794 -23.070 1.00 47.46 N +ATOM 2337 CA LEU A1036 -21.963 -7.530 -21.640 1.00 44.95 C +ATOM 2338 C LEU A1036 -20.532 -7.050 -21.367 1.00 44.87 C +ATOM 2339 O LEU A1036 -19.578 -7.736 -21.731 1.00 44.01 O +ATOM 2340 CB LEU A1036 -22.332 -8.786 -20.814 1.00 46.48 C +ATOM 2341 CG LEU A1036 -22.174 -8.675 -19.276 1.00 50.35 C +ATOM 2342 CD1 LEU A1036 -22.966 -7.498 -18.672 1.00 50.69 C +ATOM 2343 CD2 LEU A1036 -22.525 -10.014 -18.595 1.00 54.50 C +ATOM 2344 H LEU A1036 -21.384 -8.186 -23.574 1.00 47.46 H +ATOM 2345 HA LEU A1036 -22.628 -6.719 -21.340 1.00 44.95 H +ATOM 2346 HB3 LEU A1036 -21.709 -9.609 -21.162 1.00 46.48 H +ATOM 2347 HB2 LEU A1036 -23.360 -9.070 -21.043 1.00 46.48 H +ATOM 2348 HG LEU A1036 -21.121 -8.491 -19.058 1.00 50.35 H +ATOM 2349 HD11 LEU A1036 -23.465 -7.756 -17.738 1.00 50.69 H +ATOM 2350 HD12 LEU A1036 -22.298 -6.667 -18.450 1.00 50.69 H +ATOM 2351 HD13 LEU A1036 -23.735 -7.132 -19.353 1.00 50.69 H +ATOM 2352 HD21 LEU A1036 -21.717 -10.344 -17.943 1.00 54.50 H +ATOM 2353 HD22 LEU A1036 -23.428 -9.954 -17.988 1.00 54.50 H +ATOM 2354 HD23 LEU A1036 -22.689 -10.811 -19.319 1.00 54.50 H +ATOM 2355 N VAL A1037 -20.435 -5.900 -20.682 1.00 38.25 N +ATOM 2356 CA VAL A1037 -19.194 -5.221 -20.316 1.00 36.27 C +ATOM 2357 C VAL A1037 -19.177 -4.931 -18.801 1.00 39.75 C +ATOM 2358 O VAL A1037 -20.235 -4.704 -18.213 1.00 42.27 O +ATOM 2359 CB VAL A1037 -19.040 -3.916 -21.169 1.00 39.78 C +ATOM 2360 CG1 VAL A1037 -18.996 -2.560 -20.436 1.00 38.54 C +ATOM 2361 CG2 VAL A1037 -17.853 -4.045 -22.131 1.00 38.84 C +ATOM 2362 H VAL A1037 -21.281 -5.417 -20.416 1.00 38.25 H +ATOM 2363 HA VAL A1037 -18.354 -5.889 -20.516 1.00 36.27 H +ATOM 2364 HB VAL A1037 -19.915 -3.841 -21.816 1.00 39.78 H +ATOM 2365 HG11 VAL A1037 -18.905 -1.748 -21.157 1.00 38.54 H +ATOM 2366 HG12 VAL A1037 -19.908 -2.380 -19.867 1.00 38.54 H +ATOM 2367 HG13 VAL A1037 -18.151 -2.488 -19.754 1.00 38.54 H +ATOM 2368 HG21 VAL A1037 -17.787 -3.179 -22.786 1.00 38.84 H +ATOM 2369 HG22 VAL A1037 -16.910 -4.145 -21.595 1.00 38.84 H +ATOM 2370 HG23 VAL A1037 -17.970 -4.920 -22.767 1.00 38.84 H +ATOM 2371 N LYS A1038 -17.973 -4.970 -18.206 1.00 33.36 N +ATOM 2372 CA LYS A1038 -17.714 -4.870 -16.768 1.00 33.06 C +ATOM 2373 C LYS A1038 -16.486 -3.993 -16.493 1.00 35.92 C +ATOM 2374 O LYS A1038 -15.441 -4.213 -17.097 1.00 35.20 O +ATOM 2375 CB LYS A1038 -17.475 -6.283 -16.197 1.00 36.83 C +ATOM 2376 CG LYS A1038 -18.744 -7.139 -16.085 1.00 43.54 C +ATOM 2377 CD LYS A1038 -18.416 -8.601 -15.754 1.00 43.25 C +ATOM 2378 CE LYS A1038 -19.659 -9.477 -15.519 1.00 48.33 C +ATOM 2379 NZ LYS A1038 -20.309 -9.187 -14.229 1.00 58.37 N1+ +ATOM 2380 H LYS A1038 -17.155 -5.165 -18.773 1.00 33.36 H +ATOM 2381 HA LYS A1038 -18.573 -4.421 -16.275 1.00 33.06 H +ATOM 2382 HB3 LYS A1038 -17.044 -6.209 -15.197 1.00 36.83 H +ATOM 2383 HB2 LYS A1038 -16.729 -6.798 -16.805 1.00 36.83 H +ATOM 2384 HG3 LYS A1038 -19.314 -7.112 -17.013 1.00 43.54 H +ATOM 2385 HG2 LYS A1038 -19.385 -6.707 -15.316 1.00 43.54 H +ATOM 2386 HD3 LYS A1038 -17.749 -8.636 -14.893 1.00 43.25 H +ATOM 2387 HD2 LYS A1038 -17.843 -9.029 -16.578 1.00 43.25 H +ATOM 2388 HE3 LYS A1038 -19.373 -10.530 -15.521 1.00 48.33 H +ATOM 2389 HE2 LYS A1038 -20.377 -9.339 -16.327 1.00 48.33 H +ATOM 2390 HZ1 LYS A1038 -20.572 -8.212 -14.193 1.00 58.37 H +ATOM 2391 HZ2 LYS A1038 -21.135 -9.761 -14.133 1.00 58.37 H +ATOM 2392 HZ3 LYS A1038 -19.658 -9.396 -13.483 1.00 58.37 H +ATOM 2393 N ILE A1039 -16.611 -3.053 -15.546 1.00 32.33 N +ATOM 2394 CA ILE A1039 -15.529 -2.170 -15.100 1.00 30.26 C +ATOM 2395 C ILE A1039 -14.622 -2.906 -14.087 1.00 36.96 C +ATOM 2396 O ILE A1039 -15.136 -3.503 -13.141 1.00 36.41 O +ATOM 2397 CB ILE A1039 -16.113 -0.894 -14.424 1.00 32.08 C +ATOM 2398 CG1 ILE A1039 -17.001 -0.081 -15.398 1.00 32.40 C +ATOM 2399 CG2 ILE A1039 -15.053 0.035 -13.791 1.00 30.46 C +ATOM 2400 CD1 ILE A1039 -18.035 0.795 -14.680 1.00 32.90 C +ATOM 2401 H ILE A1039 -17.503 -2.922 -15.087 1.00 32.33 H +ATOM 2402 HA ILE A1039 -14.934 -1.865 -15.964 1.00 30.26 H +ATOM 2403 HB ILE A1039 -16.755 -1.236 -13.612 1.00 32.08 H +ATOM 2404 HG13 ILE A1039 -17.549 -0.736 -16.074 1.00 32.40 H +ATOM 2405 HG12 ILE A1039 -16.376 0.539 -16.043 1.00 32.40 H +ATOM 2406 HG21 ILE A1039 -15.511 0.925 -13.361 1.00 30.46 H +ATOM 2407 HG22 ILE A1039 -14.506 -0.448 -12.982 1.00 30.46 H +ATOM 2408 HG23 ILE A1039 -14.325 0.366 -14.533 1.00 30.46 H +ATOM 2409 HD11 ILE A1039 -18.794 1.146 -15.378 1.00 32.90 H +ATOM 2410 HD12 ILE A1039 -18.547 0.245 -13.890 1.00 32.90 H +ATOM 2411 HD13 ILE A1039 -17.570 1.668 -14.227 1.00 32.90 H +ATOM 2412 N GLY A1040 -13.299 -2.832 -14.297 1.00 34.99 N +ATOM 2413 CA GLY A1040 -12.279 -3.441 -13.444 1.00 35.46 C +ATOM 2414 C GLY A1040 -11.235 -2.399 -13.018 1.00 40.57 C +ATOM 2415 O GLY A1040 -11.291 -1.237 -13.425 1.00 40.24 O +ATOM 2416 H GLY A1040 -12.953 -2.301 -15.088 1.00 34.99 H +ATOM 2417 HA3 GLY A1040 -11.793 -4.245 -13.996 1.00 35.46 H +ATOM 2418 HA2 GLY A1040 -12.711 -3.879 -12.545 1.00 35.46 H +ATOM 2419 N ASP A1041 -10.281 -2.857 -12.183 1.00 37.60 N +ATOM 2420 CA ASP A1041 -9.156 -2.128 -11.575 1.00 37.19 C +ATOM 2421 C ASP A1041 -9.647 -0.930 -10.739 1.00 39.90 C +ATOM 2422 O ASP A1041 -9.838 0.158 -11.279 1.00 40.83 O +ATOM 2423 CB ASP A1041 -8.045 -1.755 -12.602 1.00 38.16 C +ATOM 2424 CG ASP A1041 -6.684 -1.252 -12.060 1.00 45.68 C +ATOM 2425 OD1 ASP A1041 -5.771 -1.092 -12.899 1.00 47.53 O +ATOM 2426 OD2 ASP A1041 -6.537 -1.022 -10.838 1.00 46.86 O1- +ATOM 2427 H ASP A1041 -10.328 -3.831 -11.919 1.00 37.60 H +ATOM 2428 HA ASP A1041 -8.711 -2.844 -10.881 1.00 37.19 H +ATOM 2429 HB3 ASP A1041 -8.439 -1.004 -13.286 1.00 38.16 H +ATOM 2430 HB2 ASP A1041 -7.850 -2.625 -13.230 1.00 38.16 H +ATOM 2431 N PHE A1042 -9.815 -1.168 -9.430 1.00 32.99 N +ATOM 2432 CA PHE A1042 -10.209 -0.173 -8.429 1.00 32.48 C +ATOM 2433 C PHE A1042 -9.008 0.266 -7.562 1.00 35.62 C +ATOM 2434 O PHE A1042 -9.202 0.707 -6.430 1.00 35.44 O +ATOM 2435 CB PHE A1042 -11.403 -0.721 -7.611 1.00 35.36 C +ATOM 2436 CG PHE A1042 -12.699 -0.811 -8.402 1.00 36.03 C +ATOM 2437 CD1 PHE A1042 -13.585 0.286 -8.444 1.00 39.47 C +ATOM 2438 CD2 PHE A1042 -12.942 -1.915 -9.249 1.00 37.32 C +ATOM 2439 CE1 PHE A1042 -14.709 0.241 -9.258 1.00 39.56 C +ATOM 2440 CE2 PHE A1042 -14.064 -1.934 -10.065 1.00 40.21 C +ATOM 2441 CZ PHE A1042 -14.948 -0.863 -10.064 1.00 38.02 C +ATOM 2442 H PHE A1042 -9.602 -2.087 -9.065 1.00 32.99 H +ATOM 2443 HA PHE A1042 -10.553 0.738 -8.922 1.00 32.48 H +ATOM 2444 HB3 PHE A1042 -11.593 -0.103 -6.733 1.00 35.36 H +ATOM 2445 HB2 PHE A1042 -11.163 -1.715 -7.230 1.00 35.36 H +ATOM 2446 HD1 PHE A1042 -13.398 1.163 -7.841 1.00 39.47 H +ATOM 2447 HD2 PHE A1042 -12.252 -2.746 -9.271 1.00 37.32 H +ATOM 2448 HE1 PHE A1042 -15.394 1.075 -9.279 1.00 39.56 H +ATOM 2449 HE2 PHE A1042 -14.245 -2.783 -10.706 1.00 40.21 H +ATOM 2450 HZ PHE A1042 -15.819 -0.885 -10.703 1.00 38.02 H +ATOM 2451 N GLY A1043 -7.784 0.142 -8.108 1.00 33.72 N +ATOM 2452 CA GLY A1043 -6.521 0.435 -7.427 1.00 35.61 C +ATOM 2453 C GLY A1043 -6.198 1.933 -7.365 1.00 40.83 C +ATOM 2454 O GLY A1043 -5.284 2.317 -6.639 1.00 42.94 O +ATOM 2455 H GLY A1043 -7.704 -0.230 -9.047 1.00 33.72 H +ATOM 2456 HA3 GLY A1043 -5.718 -0.084 -7.948 1.00 35.61 H +ATOM 2457 HA2 GLY A1043 -6.540 0.043 -6.412 1.00 35.61 H +ATOM 2458 N LEU A1044 -6.945 2.778 -8.088 1.00 35.95 N +ATOM 2459 CA LEU A1044 -6.861 4.233 -8.006 1.00 35.55 C +ATOM 2460 C LEU A1044 -8.171 4.829 -7.458 1.00 38.20 C +ATOM 2461 O LEU A1044 -8.212 6.033 -7.219 1.00 37.43 O +ATOM 2462 CB LEU A1044 -6.469 4.775 -9.406 1.00 34.71 C +ATOM 2463 CG LEU A1044 -5.531 6.004 -9.408 1.00 41.15 C +ATOM 2464 CD1 LEU A1044 -4.249 5.779 -8.578 1.00 45.80 C +ATOM 2465 CD2 LEU A1044 -5.188 6.427 -10.852 1.00 40.55 C +ATOM 2466 H LEU A1044 -7.658 2.413 -8.706 1.00 35.95 H +ATOM 2467 HA LEU A1044 -6.105 4.519 -7.276 1.00 35.55 H +ATOM 2468 HB3 LEU A1044 -7.369 4.997 -9.980 1.00 34.71 H +ATOM 2469 HB2 LEU A1044 -5.959 3.988 -9.965 1.00 34.71 H +ATOM 2470 HG LEU A1044 -6.080 6.829 -8.955 1.00 41.15 H +ATOM 2471 HD11 LEU A1044 -3.350 6.151 -9.067 1.00 45.80 H +ATOM 2472 HD12 LEU A1044 -4.316 6.290 -7.618 1.00 45.80 H +ATOM 2473 HD13 LEU A1044 -4.084 4.721 -8.374 1.00 45.80 H +ATOM 2474 HD21 LEU A1044 -5.412 7.480 -11.005 1.00 40.55 H +ATOM 2475 HD22 LEU A1044 -4.137 6.284 -11.101 1.00 40.55 H +ATOM 2476 HD23 LEU A1044 -5.757 5.864 -11.592 1.00 40.55 H +ATOM 2477 N ALA A1045 -9.201 3.990 -7.232 1.00 34.45 N +ATOM 2478 CA ALA A1045 -10.504 4.387 -6.704 1.00 35.33 C +ATOM 2479 C ALA A1045 -10.430 4.893 -5.256 1.00 41.48 C +ATOM 2480 O ALA A1045 -9.604 4.418 -4.473 1.00 41.92 O +ATOM 2481 CB ALA A1045 -11.487 3.214 -6.830 1.00 35.84 C +ATOM 2482 H ALA A1045 -9.084 3.005 -7.423 1.00 34.45 H +ATOM 2483 HA ALA A1045 -10.850 5.203 -7.335 1.00 35.33 H +ATOM 2484 HB1 ALA A1045 -12.498 3.516 -6.557 1.00 35.84 H +ATOM 2485 HB2 ALA A1045 -11.523 2.843 -7.855 1.00 35.84 H +ATOM 2486 HB3 ALA A1045 -11.207 2.384 -6.181 1.00 35.84 H +ATOM 2487 N LYS A1046 -11.300 5.861 -4.945 1.00 39.67 N +ATOM 2488 CA LYS A1046 -11.318 6.591 -3.682 1.00 41.51 C +ATOM 2489 C LYS A1046 -12.750 6.934 -3.276 1.00 46.70 C +ATOM 2490 O LYS A1046 -13.567 7.254 -4.135 1.00 45.21 O +ATOM 2491 CB LYS A1046 -10.476 7.879 -3.839 1.00 43.95 C +ATOM 2492 CG LYS A1046 -8.988 7.717 -3.485 1.00 52.94 C +ATOM 2493 CD LYS A1046 -8.690 7.354 -2.016 1.00 61.30 C +ATOM 2494 CE LYS A1046 -9.523 8.140 -0.980 1.00 72.46 C +ATOM 2495 NZ LYS A1046 -9.058 7.923 0.399 1.00 80.50 N1+ +ATOM 2496 H LYS A1046 -11.971 6.165 -5.639 1.00 39.67 H +ATOM 2497 HA LYS A1046 -10.904 5.956 -2.897 1.00 41.51 H +ATOM 2498 HB3 LYS A1046 -10.879 8.677 -3.214 1.00 43.95 H +ATOM 2499 HB2 LYS A1046 -10.573 8.265 -4.855 1.00 43.95 H +ATOM 2500 HG3 LYS A1046 -8.477 8.644 -3.729 1.00 52.94 H +ATOM 2501 HG2 LYS A1046 -8.538 6.968 -4.136 1.00 52.94 H +ATOM 2502 HD3 LYS A1046 -7.629 7.535 -1.837 1.00 61.30 H +ATOM 2503 HD2 LYS A1046 -8.829 6.282 -1.883 1.00 61.30 H +ATOM 2504 HE3 LYS A1046 -10.570 7.846 -1.027 1.00 72.46 H +ATOM 2505 HE2 LYS A1046 -9.486 9.205 -1.193 1.00 72.46 H +ATOM 2506 HZ1 LYS A1046 -8.097 8.222 0.487 1.00 80.50 H +ATOM 2507 HZ2 LYS A1046 -9.636 8.452 1.037 1.00 80.50 H +ATOM 2508 HZ3 LYS A1046 -9.133 6.938 0.619 1.00 80.50 H +ATOM 2509 N ALA A1047 -12.999 6.921 -1.957 1.00 45.97 N +ATOM 2510 CA ALA A1047 -14.212 7.457 -1.347 1.00 47.89 C +ATOM 2511 C ALA A1047 -14.167 8.991 -1.315 1.00 53.43 C +ATOM 2512 O ALA A1047 -13.153 9.562 -0.907 1.00 53.75 O +ATOM 2513 CB ALA A1047 -14.352 6.891 0.073 1.00 51.21 C +ATOM 2514 H ALA A1047 -12.278 6.625 -1.316 1.00 45.97 H +ATOM 2515 HA ALA A1047 -15.077 7.135 -1.930 1.00 47.89 H +ATOM 2516 HB1 ALA A1047 -15.270 7.242 0.546 1.00 51.21 H +ATOM 2517 HB2 ALA A1047 -14.389 5.802 0.060 1.00 51.21 H +ATOM 2518 HB3 ALA A1047 -13.516 7.185 0.710 1.00 51.21 H +ATOM 2519 N VAL A1048 -15.284 9.612 -1.717 1.00 51.14 N +ATOM 2520 CA VAL A1048 -15.527 11.048 -1.616 1.00 52.52 C +ATOM 2521 C VAL A1048 -16.589 11.227 -0.506 1.00 61.61 C +ATOM 2522 O VAL A1048 -17.713 10.757 -0.701 1.00 62.08 O +ATOM 2523 CB VAL A1048 -16.107 11.604 -2.950 1.00 54.59 C +ATOM 2524 CG1 VAL A1048 -16.533 13.087 -2.879 1.00 55.28 C +ATOM 2525 CG2 VAL A1048 -15.123 11.416 -4.115 1.00 51.78 C +ATOM 2526 H VAL A1048 -16.073 9.059 -2.028 1.00 51.14 H +ATOM 2527 HA VAL A1048 -14.604 11.590 -1.418 1.00 52.52 H +ATOM 2528 HB VAL A1048 -16.991 11.024 -3.210 1.00 54.59 H +ATOM 2529 HG11 VAL A1048 -16.863 13.451 -3.853 1.00 55.28 H +ATOM 2530 HG12 VAL A1048 -17.363 13.245 -2.193 1.00 55.28 H +ATOM 2531 HG13 VAL A1048 -15.707 13.722 -2.554 1.00 55.28 H +ATOM 2532 HG21 VAL A1048 -15.510 11.856 -5.034 1.00 51.78 H +ATOM 2533 HG22 VAL A1048 -14.159 11.881 -3.905 1.00 51.78 H +ATOM 2534 HG23 VAL A1048 -14.954 10.358 -4.308 1.00 51.78 H +ATOM 2535 N PRO A1049 -16.231 11.864 0.638 1.00 62.00 N +ATOM 2536 CA PRO A1049 -17.181 12.175 1.733 1.00 66.09 C +ATOM 2537 C PRO A1049 -18.456 12.902 1.274 1.00 73.83 C +ATOM 2538 O PRO A1049 -18.378 13.726 0.366 1.00 71.64 O +ATOM 2539 CB PRO A1049 -16.359 13.057 2.687 1.00 69.51 C +ATOM 2540 CG PRO A1049 -14.919 12.642 2.455 1.00 71.48 C +ATOM 2541 CD PRO A1049 -14.886 12.345 0.963 1.00 63.48 C +ATOM 2542 HA PRO A1049 -17.437 11.234 2.224 1.00 66.09 H +ATOM 2543 HB3 PRO A1049 -16.659 12.943 3.729 1.00 69.51 H +ATOM 2544 HB2 PRO A1049 -16.470 14.109 2.427 1.00 69.51 H +ATOM 2545 HG3 PRO A1049 -14.713 11.728 3.013 1.00 71.48 H +ATOM 2546 HG2 PRO A1049 -14.194 13.397 2.762 1.00 71.48 H +ATOM 2547 HD2 PRO A1049 -14.689 13.254 0.393 1.00 63.48 H +ATOM 2548 HD3 PRO A1049 -14.104 11.617 0.743 1.00 63.48 H +ATOM 2549 N GLU A1050 -19.599 12.565 1.891 1.00 75.69 N +ATOM 2550 CA GLU A1050 -20.944 13.042 1.544 1.00 77.51 C +ATOM 2551 C GLU A1050 -21.136 14.576 1.529 1.00 84.15 C +ATOM 2552 O GLU A1050 -21.985 15.055 0.778 1.00 83.15 O +ATOM 2553 CB GLU A1050 -22.005 12.335 2.423 1.00 82.22 C +ATOM 2554 CG GLU A1050 -21.882 12.524 3.960 1.00 97.93 C +ATOM 2555 CD GLU A1050 -20.911 11.595 4.717 1.00120.70 C +ATOM 2556 OE1 GLU A1050 -20.353 10.656 4.106 1.00108.26 O +ATOM 2557 OE2 GLU A1050 -20.740 11.849 5.929 1.00119.67 O1- +ATOM 2558 H GLU A1050 -19.576 11.868 2.628 1.00 75.69 H +ATOM 2559 HA GLU A1050 -21.123 12.708 0.521 1.00 77.51 H +ATOM 2560 HB3 GLU A1050 -22.046 11.276 2.164 1.00 82.22 H +ATOM 2561 HB2 GLU A1050 -22.986 12.711 2.130 1.00 82.22 H +ATOM 2562 HG3 GLU A1050 -22.868 12.357 4.395 1.00 97.93 H +ATOM 2563 HG2 GLU A1050 -21.636 13.561 4.192 1.00 97.93 H +ATOM 2564 N GLY A1051 -20.338 15.313 2.322 1.00 83.36 N +ATOM 2565 CA GLY A1051 -20.348 16.778 2.372 1.00 84.58 C +ATOM 2566 C GLY A1051 -19.398 17.418 1.341 1.00 86.36 C +ATOM 2567 O GLY A1051 -19.389 18.642 1.226 1.00 86.86 O +ATOM 2568 H GLY A1051 -19.671 14.838 2.912 1.00 83.36 H +ATOM 2569 HA3 GLY A1051 -20.034 17.087 3.369 1.00 84.58 H +ATOM 2570 HA2 GLY A1051 -21.358 17.167 2.228 1.00 84.58 H +ATOM 2571 N HIS A1052 -18.601 16.614 0.616 1.00 79.97 N +ATOM 2572 CA HIS A1052 -17.628 17.042 -0.391 1.00 76.91 C +ATOM 2573 C HIS A1052 -18.092 16.594 -1.786 1.00 76.64 C +ATOM 2574 O HIS A1052 -18.785 15.584 -1.911 1.00 75.70 O +ATOM 2575 CB HIS A1052 -16.249 16.407 -0.085 1.00 77.26 C +ATOM 2576 CG HIS A1052 -15.565 16.849 1.190 1.00 83.91 C +ATOM 2577 ND1 HIS A1052 -16.149 16.768 2.443 1.00 88.78 N +ATOM 2578 CD2 HIS A1052 -14.311 17.376 1.409 1.00 86.52 C +ATOM 2579 CE1 HIS A1052 -15.262 17.223 3.330 1.00 90.57 C +ATOM 2580 NE2 HIS A1052 -14.121 17.610 2.773 1.00 89.68 N +ATOM 2581 H HIS A1052 -18.690 15.611 0.721 1.00 79.97 H +ATOM 2582 HA HIS A1052 -17.522 18.128 -0.395 1.00 76.91 H +ATOM 2583 HB3 HIS A1052 -15.562 16.629 -0.903 1.00 77.26 H +ATOM 2584 HB2 HIS A1052 -16.328 15.320 -0.059 1.00 77.26 H +ATOM 2585 HD1 HIS A1052 -17.079 16.432 2.646 1.00 88.78 H +ATOM 2586 HD2 HIS A1052 -13.532 17.597 0.693 1.00 86.52 H +ATOM 2587 HE1 HIS A1052 -15.452 17.274 4.392 1.00 90.57 H +ATOM 2588 N GLU A1053 -17.658 17.339 -2.813 1.00 70.38 N +ATOM 2589 CA GLU A1053 -17.883 17.025 -4.226 1.00 67.41 C +ATOM 2590 C GLU A1053 -16.584 16.601 -4.944 1.00 65.39 C +ATOM 2591 O GLU A1053 -16.666 16.250 -6.120 1.00 62.86 O +ATOM 2592 CB GLU A1053 -18.591 18.216 -4.922 1.00 69.51 C +ATOM 2593 CG GLU A1053 -17.775 19.516 -5.126 1.00 81.78 C +ATOM 2594 CD GLU A1053 -17.769 20.453 -3.910 1.00109.48 C +ATOM 2595 OE1 GLU A1053 -16.887 20.272 -3.041 1.00107.26 O +ATOM 2596 OE2 GLU A1053 -18.636 21.354 -3.877 1.00107.68 O1- +ATOM 2597 H GLU A1053 -17.140 18.190 -2.633 1.00 70.38 H +ATOM 2598 HA GLU A1053 -18.555 16.169 -4.309 1.00 67.41 H +ATOM 2599 HB3 GLU A1053 -19.511 18.445 -4.382 1.00 69.51 H +ATOM 2600 HB2 GLU A1053 -18.930 17.878 -5.902 1.00 69.51 H +ATOM 2601 HG3 GLU A1053 -18.202 20.060 -5.971 1.00 81.78 H +ATOM 2602 HG2 GLU A1053 -16.755 19.292 -5.427 1.00 81.78 H +ATOM 2603 N TYR A1054 -15.431 16.625 -4.247 1.00 59.91 N +ATOM 2604 CA TYR A1054 -14.128 16.234 -4.789 1.00 57.06 C +ATOM 2605 C TYR A1054 -13.226 15.604 -3.716 1.00 59.88 C +ATOM 2606 O TYR A1054 -13.479 15.736 -2.518 1.00 61.73 O +ATOM 2607 CB TYR A1054 -13.441 17.443 -5.478 1.00 57.75 C +ATOM 2608 CG TYR A1054 -12.907 18.541 -4.566 1.00 61.72 C +ATOM 2609 CD1 TYR A1054 -13.738 19.620 -4.204 1.00 65.51 C +ATOM 2610 CD2 TYR A1054 -11.584 18.494 -4.074 1.00 63.03 C +ATOM 2611 CE1 TYR A1054 -13.269 20.628 -3.341 1.00 68.28 C +ATOM 2612 CE2 TYR A1054 -11.115 19.497 -3.203 1.00 66.37 C +ATOM 2613 CZ TYR A1054 -11.956 20.565 -2.836 1.00 76.35 C +ATOM 2614 OH TYR A1054 -11.496 21.540 -1.999 1.00 81.80 O +ATOM 2615 H TYR A1054 -15.436 16.914 -3.280 1.00 59.91 H +ATOM 2616 HA TYR A1054 -14.296 15.455 -5.533 1.00 57.06 H +ATOM 2617 HB3 TYR A1054 -14.123 17.885 -6.199 1.00 57.75 H +ATOM 2618 HB2 TYR A1054 -12.600 17.084 -6.073 1.00 57.75 H +ATOM 2619 HD1 TYR A1054 -14.743 19.674 -4.588 1.00 65.51 H +ATOM 2620 HD2 TYR A1054 -10.929 17.683 -4.354 1.00 63.03 H +ATOM 2621 HE1 TYR A1054 -13.924 21.442 -3.068 1.00 68.28 H +ATOM 2622 HE2 TYR A1054 -10.109 19.449 -2.819 1.00 66.37 H +ATOM 2623 HH TYR A1054 -12.170 22.190 -1.786 1.00 81.80 H +ATOM 2624 N TYR A1055 -12.153 14.972 -4.210 1.00 53.09 N +ATOM 2625 CA TYR A1055 -11.010 14.469 -3.457 1.00 53.10 C +ATOM 2626 C TYR A1055 -9.730 15.055 -4.077 1.00 56.32 C +ATOM 2627 O TYR A1055 -9.577 14.991 -5.297 1.00 53.18 O +ATOM 2628 CB TYR A1055 -11.034 12.923 -3.511 1.00 53.04 C +ATOM 2629 CG TYR A1055 -9.744 12.229 -3.105 1.00 55.26 C +ATOM 2630 CD1 TYR A1055 -9.401 12.120 -1.742 1.00 59.33 C +ATOM 2631 CD2 TYR A1055 -8.866 11.729 -4.091 1.00 54.82 C +ATOM 2632 CE1 TYR A1055 -8.185 11.515 -1.367 1.00 60.69 C +ATOM 2633 CE2 TYR A1055 -7.649 11.129 -3.715 1.00 56.92 C +ATOM 2634 CZ TYR A1055 -7.314 11.009 -2.352 1.00 68.28 C +ATOM 2635 OH TYR A1055 -6.149 10.402 -1.984 1.00 72.13 O +ATOM 2636 H TYR A1055 -12.061 14.899 -5.215 1.00 53.09 H +ATOM 2637 HA TYR A1055 -11.073 14.790 -2.414 1.00 53.10 H +ATOM 2638 HB3 TYR A1055 -11.261 12.611 -4.531 1.00 53.04 H +ATOM 2639 HB2 TYR A1055 -11.854 12.542 -2.901 1.00 53.04 H +ATOM 2640 HD1 TYR A1055 -10.063 12.510 -0.983 1.00 59.33 H +ATOM 2641 HD2 TYR A1055 -9.113 11.822 -5.138 1.00 54.82 H +ATOM 2642 HE1 TYR A1055 -7.925 11.436 -0.322 1.00 60.69 H +ATOM 2643 HE2 TYR A1055 -6.981 10.755 -4.477 1.00 56.92 H +ATOM 2644 HH TYR A1055 -5.606 10.149 -2.733 1.00 72.13 H +ATOM 2645 N ARG A1056 -8.820 15.578 -3.233 1.00 56.46 N +ATOM 2646 CA ARG A1056 -7.493 16.028 -3.664 1.00 57.19 C +ATOM 2647 C ARG A1056 -6.569 14.826 -3.910 1.00 61.89 C +ATOM 2648 O ARG A1056 -6.399 13.995 -3.018 1.00 62.29 O +ATOM 2649 CB ARG A1056 -6.857 16.978 -2.622 1.00 60.29 C +ATOM 2650 CG ARG A1056 -6.973 18.463 -3.000 1.00 71.82 C +ATOM 2651 CD ARG A1056 -6.155 19.356 -2.054 1.00 85.08 C +ATOM 2652 NE ARG A1056 -6.332 20.793 -2.325 1.00 93.43 N +ATOM 2653 CZ ARG A1056 -7.278 21.608 -1.823 1.00108.81 C +ATOM 2654 NH1 ARG A1056 -8.248 21.161 -1.012 1.00 96.57 N +ATOM 2655 NH2 ARG A1056 -7.244 22.909 -2.140 1.00 96.30 N1+ +ATOM 2656 H ARG A1056 -8.997 15.584 -2.239 1.00 56.46 H +ATOM 2657 HA ARG A1056 -7.616 16.566 -4.600 1.00 57.19 H +ATOM 2658 HB3 ARG A1056 -5.789 16.767 -2.529 1.00 60.29 H +ATOM 2659 HB2 ARG A1056 -7.270 16.795 -1.630 1.00 60.29 H +ATOM 2660 HG3 ARG A1056 -8.004 18.796 -3.104 1.00 71.82 H +ATOM 2661 HG2 ARG A1056 -6.529 18.553 -3.992 1.00 71.82 H +ATOM 2662 HD3 ARG A1056 -5.100 19.187 -2.272 1.00 85.08 H +ATOM 2663 HD2 ARG A1056 -6.284 19.091 -1.004 1.00 85.08 H +ATOM 2664 HE ARG A1056 -5.655 21.189 -2.963 1.00 93.43 H +ATOM 2665 HH12 ARG A1056 -8.964 21.783 -0.663 1.00 96.57 H +ATOM 2666 HH11 ARG A1056 -8.277 20.185 -0.753 1.00 96.57 H +ATOM 2667 HH22 ARG A1056 -7.927 23.545 -1.753 1.00 96.30 H +ATOM 2668 HH21 ARG A1056 -6.494 23.276 -2.708 1.00 96.30 H +ATOM 2669 N VAL A1057 -5.964 14.798 -5.106 1.00 58.85 N +ATOM 2670 CA VAL A1057 -5.007 13.783 -5.542 1.00 59.44 C +ATOM 2671 C VAL A1057 -3.562 14.286 -5.358 1.00 68.20 C +ATOM 2672 O VAL A1057 -3.337 15.487 -5.204 1.00 69.34 O +ATOM 2673 CB VAL A1057 -5.230 13.408 -7.039 1.00 60.80 C +ATOM 2674 CG1 VAL A1057 -6.688 12.986 -7.286 1.00 59.13 C +ATOM 2675 CG2 VAL A1057 -4.792 14.450 -8.089 1.00 60.31 C +ATOM 2676 H VAL A1057 -6.130 15.554 -5.759 1.00 58.85 H +ATOM 2677 HA VAL A1057 -5.129 12.879 -4.942 1.00 59.44 H +ATOM 2678 HB VAL A1057 -4.625 12.522 -7.230 1.00 60.80 H +ATOM 2679 HG11 VAL A1057 -6.827 12.616 -8.302 1.00 59.13 H +ATOM 2680 HG12 VAL A1057 -6.989 12.198 -6.596 1.00 59.13 H +ATOM 2681 HG13 VAL A1057 -7.372 13.823 -7.144 1.00 59.13 H +ATOM 2682 HG21 VAL A1057 -5.000 14.095 -9.099 1.00 60.31 H +ATOM 2683 HG22 VAL A1057 -5.329 15.385 -7.961 1.00 60.31 H +ATOM 2684 HG23 VAL A1057 -3.724 14.664 -8.049 1.00 60.31 H +ATOM 2685 N ARG A1058 -2.611 13.340 -5.386 1.00 67.56 N +ATOM 2686 CA ARG A1058 -1.177 13.612 -5.288 1.00 70.37 C +ATOM 2687 C ARG A1058 -0.543 13.791 -6.676 1.00 74.80 C +ATOM 2688 O ARG A1058 -1.076 13.300 -7.673 1.00 72.29 O +ATOM 2689 CB ARG A1058 -0.479 12.448 -4.551 1.00 73.21 C +ATOM 2690 CG ARG A1058 -1.089 12.101 -3.184 1.00 89.24 C +ATOM 2691 CD ARG A1058 -0.241 11.070 -2.421 1.00105.70 C +ATOM 2692 NE ARG A1058 -0.968 10.502 -1.272 1.00119.40 N +ATOM 2693 CZ ARG A1058 -1.743 9.400 -1.279 1.00134.49 C +ATOM 2694 NH1 ARG A1058 -1.925 8.658 -2.382 1.00120.12 N +ATOM 2695 NH2 ARG A1058 -2.354 9.027 -0.148 1.00122.85 N1+ +ATOM 2696 H ARG A1058 -2.868 12.377 -5.539 1.00 67.56 H +ATOM 2697 HA ARG A1058 -1.018 14.526 -4.711 1.00 70.37 H +ATOM 2698 HB3 ARG A1058 0.578 12.688 -4.420 1.00 73.21 H +ATOM 2699 HB2 ARG A1058 -0.507 11.554 -5.177 1.00 73.21 H +ATOM 2700 HG3 ARG A1058 -2.134 11.793 -3.252 1.00 89.24 H +ATOM 2701 HG2 ARG A1058 -1.084 13.029 -2.610 1.00 89.24 H +ATOM 2702 HD3 ARG A1058 0.588 11.605 -1.956 1.00105.70 H +ATOM 2703 HD2 ARG A1058 0.217 10.325 -3.072 1.00105.70 H +ATOM 2704 HE ARG A1058 -0.893 11.026 -0.412 1.00119.40 H +ATOM 2705 HH12 ARG A1058 -2.491 7.818 -2.349 1.00120.12 H +ATOM 2706 HH11 ARG A1058 -1.459 8.910 -3.242 1.00120.12 H +ATOM 2707 HH22 ARG A1058 -2.931 8.198 -0.132 1.00122.85 H +ATOM 2708 HH21 ARG A1058 -2.234 9.562 0.700 1.00122.85 H +ATOM 2709 N GLU A1059 0.628 14.446 -6.686 1.00 74.50 N +ATOM 2710 CA GLU A1059 1.549 14.511 -7.820 1.00 74.23 C +ATOM 2711 C GLU A1059 2.244 13.144 -7.957 1.00 77.46 C +ATOM 2712 O GLU A1059 3.046 12.789 -7.092 1.00 79.77 O +ATOM 2713 CB GLU A1059 2.560 15.653 -7.577 1.00 78.25 C +ATOM 2714 CG GLU A1059 1.892 17.042 -7.423 1.00 89.76 C +ATOM 2715 CD GLU A1059 2.831 18.197 -7.039 1.00113.50 C +ATOM 2716 OE1 GLU A1059 4.068 18.005 -7.030 1.00107.60 O +ATOM 2717 OE2 GLU A1059 2.280 19.281 -6.747 1.00107.56 O1- +ATOM 2718 H GLU A1059 0.988 14.825 -5.822 1.00 74.50 H +ATOM 2719 HA GLU A1059 0.986 14.729 -8.730 1.00 74.23 H +ATOM 2720 HB3 GLU A1059 3.269 15.684 -8.405 1.00 78.25 H +ATOM 2721 HB2 GLU A1059 3.148 15.433 -6.683 1.00 78.25 H +ATOM 2722 HG3 GLU A1059 1.105 17.001 -6.669 1.00 89.76 H +ATOM 2723 HG2 GLU A1059 1.401 17.302 -8.360 1.00 89.76 H +ATOM 2724 N ASP A1060 1.863 12.381 -8.994 1.00 70.23 N +ATOM 2725 CA ASP A1060 2.185 10.959 -9.123 1.00 68.85 C +ATOM 2726 C ASP A1060 2.436 10.612 -10.602 1.00 68.50 C +ATOM 2727 O ASP A1060 1.727 11.115 -11.475 1.00 66.16 O +ATOM 2728 CB ASP A1060 1.080 10.106 -8.446 1.00 69.42 C +ATOM 2729 CG ASP A1060 1.258 8.586 -8.543 1.00 81.45 C +ATOM 2730 OD1 ASP A1060 0.559 7.983 -9.387 1.00 81.04 O +ATOM 2731 OD2 ASP A1060 2.179 8.077 -7.867 1.00 89.83 O1- +ATOM 2732 H ASP A1060 1.207 12.743 -9.671 1.00 70.23 H +ATOM 2733 HA ASP A1060 3.123 10.765 -8.598 1.00 68.85 H +ATOM 2734 HB3 ASP A1060 0.101 10.394 -8.832 1.00 69.42 H +ATOM 2735 HB2 ASP A1060 1.038 10.369 -7.387 1.00 69.42 H +ATOM 2736 N GLY A1061 3.449 9.764 -10.849 1.00 63.47 N +ATOM 2737 CA GLY A1061 3.926 9.419 -12.190 1.00 61.92 C +ATOM 2738 C GLY A1061 3.069 8.349 -12.886 1.00 61.80 C +ATOM 2739 O GLY A1061 3.082 8.291 -14.114 1.00 61.49 O +ATOM 2740 H GLY A1061 3.956 9.366 -10.070 1.00 63.47 H +ATOM 2741 HA3 GLY A1061 4.945 9.042 -12.107 1.00 61.92 H +ATOM 2742 HA2 GLY A1061 3.972 10.313 -12.814 1.00 61.92 H +ATOM 2743 N ASP A1062 2.325 7.524 -12.126 1.00 55.28 N +ATOM 2744 CA ASP A1062 1.442 6.464 -12.636 1.00 52.23 C +ATOM 2745 C ASP A1062 0.004 6.947 -12.919 1.00 50.35 C +ATOM 2746 O ASP A1062 -0.815 6.141 -13.363 1.00 49.00 O +ATOM 2747 CB ASP A1062 1.434 5.201 -11.736 1.00 54.90 C +ATOM 2748 CG ASP A1062 2.831 4.607 -11.498 1.00 73.36 C +ATOM 2749 OD1 ASP A1062 3.333 3.948 -12.436 1.00 75.14 O +ATOM 2750 OD2 ASP A1062 3.434 4.928 -10.449 1.00 82.10 O1- +ATOM 2751 H ASP A1062 2.350 7.618 -11.119 1.00 55.28 H +ATOM 2752 HA ASP A1062 1.827 6.142 -13.606 1.00 52.23 H +ATOM 2753 HB3 ASP A1062 0.812 4.422 -12.180 1.00 54.90 H +ATOM 2754 HB2 ASP A1062 0.987 5.438 -10.768 1.00 54.90 H +ATOM 2755 N SER A1063 -0.281 8.242 -12.691 1.00 43.08 N +ATOM 2756 CA SER A1063 -1.561 8.892 -12.987 1.00 39.71 C +ATOM 2757 C SER A1063 -1.834 8.910 -14.512 1.00 36.74 C +ATOM 2758 O SER A1063 -0.950 9.351 -15.250 1.00 35.65 O +ATOM 2759 CB SER A1063 -1.491 10.338 -12.459 1.00 44.05 C +ATOM 2760 OG SER A1063 -1.613 10.353 -11.052 1.00 56.19 O +ATOM 2761 H SER A1063 0.446 8.839 -12.324 1.00 43.08 H +ATOM 2762 HA SER A1063 -2.332 8.355 -12.439 1.00 39.71 H +ATOM 2763 HB3 SER A1063 -2.315 10.931 -12.860 1.00 44.05 H +ATOM 2764 HB2 SER A1063 -0.570 10.836 -12.765 1.00 44.05 H +ATOM 2765 HG SER A1063 -0.858 9.891 -10.676 1.00 56.19 H +ATOM 2766 N PRO A1064 -3.015 8.426 -14.970 1.00 30.99 N +ATOM 2767 CA PRO A1064 -3.378 8.425 -16.402 1.00 29.59 C +ATOM 2768 C PRO A1064 -3.800 9.827 -16.898 1.00 32.01 C +ATOM 2769 O PRO A1064 -4.988 10.093 -17.078 1.00 29.67 O +ATOM 2770 CB PRO A1064 -4.497 7.370 -16.469 1.00 29.56 C +ATOM 2771 CG PRO A1064 -5.201 7.486 -15.127 1.00 33.51 C +ATOM 2772 CD PRO A1064 -4.061 7.793 -14.161 1.00 30.17 C +ATOM 2773 HA PRO A1064 -2.539 8.089 -17.015 1.00 29.59 H +ATOM 2774 HB3 PRO A1064 -4.050 6.379 -16.559 1.00 29.56 H +ATOM 2775 HB2 PRO A1064 -5.178 7.491 -17.312 1.00 29.56 H +ATOM 2776 HG3 PRO A1064 -5.769 6.600 -14.852 1.00 33.51 H +ATOM 2777 HG2 PRO A1064 -5.894 8.325 -15.161 1.00 33.51 H +ATOM 2778 HD2 PRO A1064 -4.404 8.427 -13.343 1.00 30.17 H +ATOM 2779 HD3 PRO A1064 -3.670 6.865 -13.739 1.00 30.17 H +ATOM 2780 N VAL A1065 -2.800 10.705 -17.088 1.00 29.66 N +ATOM 2781 CA VAL A1065 -2.951 12.127 -17.410 1.00 29.04 C +ATOM 2782 C VAL A1065 -3.639 12.430 -18.758 1.00 30.30 C +ATOM 2783 O VAL A1065 -4.307 13.458 -18.859 1.00 30.19 O +ATOM 2784 CB VAL A1065 -1.583 12.864 -17.373 1.00 34.62 C +ATOM 2785 CG1 VAL A1065 -1.026 12.925 -15.939 1.00 34.92 C +ATOM 2786 CG2 VAL A1065 -0.534 12.320 -18.364 1.00 35.44 C +ATOM 2787 H VAL A1065 -1.854 10.404 -16.898 1.00 29.66 H +ATOM 2788 HA VAL A1065 -3.579 12.552 -16.626 1.00 29.04 H +ATOM 2789 HB VAL A1065 -1.750 13.900 -17.667 1.00 34.62 H +ATOM 2790 HG11 VAL A1065 -0.087 13.474 -15.899 1.00 34.92 H +ATOM 2791 HG12 VAL A1065 -1.725 13.423 -15.267 1.00 34.92 H +ATOM 2792 HG13 VAL A1065 -0.833 11.932 -15.538 1.00 34.92 H +ATOM 2793 HG21 VAL A1065 0.408 12.861 -18.269 1.00 35.44 H +ATOM 2794 HG22 VAL A1065 -0.323 11.265 -18.188 1.00 35.44 H +ATOM 2795 HG23 VAL A1065 -0.857 12.430 -19.399 1.00 35.44 H +ATOM 2796 N PHE A1066 -3.516 11.523 -19.742 1.00 25.62 N +ATOM 2797 CA PHE A1066 -4.162 11.634 -21.055 1.00 24.82 C +ATOM 2798 C PHE A1066 -5.663 11.264 -21.049 1.00 26.45 C +ATOM 2799 O PHE A1066 -6.334 11.496 -22.053 1.00 25.78 O +ATOM 2800 CB PHE A1066 -3.362 10.816 -22.089 1.00 26.47 C +ATOM 2801 CG PHE A1066 -1.927 11.285 -22.278 1.00 27.98 C +ATOM 2802 CD1 PHE A1066 -1.658 12.556 -22.830 1.00 31.46 C +ATOM 2803 CD2 PHE A1066 -0.846 10.491 -21.838 1.00 29.97 C +ATOM 2804 CE1 PHE A1066 -0.348 12.995 -22.971 1.00 33.77 C +ATOM 2805 CE2 PHE A1066 0.458 10.945 -21.994 1.00 33.43 C +ATOM 2806 CZ PHE A1066 0.705 12.190 -22.560 1.00 32.31 C +ATOM 2807 H PHE A1066 -2.954 10.698 -19.588 1.00 25.62 H +ATOM 2808 HA PHE A1066 -4.122 12.680 -21.365 1.00 24.82 H +ATOM 2809 HB3 PHE A1066 -3.857 10.859 -23.059 1.00 26.47 H +ATOM 2810 HB2 PHE A1066 -3.356 9.763 -21.809 1.00 26.47 H +ATOM 2811 HD1 PHE A1066 -2.468 13.198 -23.139 1.00 31.46 H +ATOM 2812 HD2 PHE A1066 -1.026 9.526 -21.388 1.00 29.97 H +ATOM 2813 HE1 PHE A1066 -0.148 13.967 -23.400 1.00 33.77 H +ATOM 2814 HE2 PHE A1066 1.283 10.330 -21.668 1.00 33.43 H +ATOM 2815 HZ PHE A1066 1.722 12.536 -22.673 1.00 32.31 H +ATOM 2816 N TRP A1067 -6.162 10.741 -19.915 1.00 22.72 N +ATOM 2817 CA TRP A1067 -7.578 10.512 -19.621 1.00 23.65 C +ATOM 2818 C TRP A1067 -8.135 11.538 -18.616 1.00 26.48 C +ATOM 2819 O TRP A1067 -9.316 11.442 -18.291 1.00 25.01 O +ATOM 2820 CB TRP A1067 -7.777 9.072 -19.090 1.00 21.85 C +ATOM 2821 CG TRP A1067 -7.577 7.977 -20.094 1.00 23.25 C +ATOM 2822 CD1 TRP A1067 -8.574 7.326 -20.734 1.00 25.76 C +ATOM 2823 CD2 TRP A1067 -6.332 7.436 -20.635 1.00 23.75 C +ATOM 2824 NE1 TRP A1067 -8.037 6.437 -21.639 1.00 25.21 N +ATOM 2825 CE2 TRP A1067 -6.660 6.462 -21.626 1.00 27.61 C +ATOM 2826 CE3 TRP A1067 -4.956 7.669 -20.401 1.00 25.53 C +ATOM 2827 CZ2 TRP A1067 -5.679 5.765 -22.352 1.00 27.61 C +ATOM 2828 CZ3 TRP A1067 -3.962 6.972 -21.119 1.00 27.51 C +ATOM 2829 CH2 TRP A1067 -4.322 6.021 -22.093 1.00 28.26 C +ATOM 2830 H TRP A1067 -5.533 10.572 -19.142 1.00 22.72 H +ATOM 2831 HA TRP A1067 -8.180 10.622 -20.523 1.00 23.65 H +ATOM 2832 HB3 TRP A1067 -8.788 8.950 -18.697 1.00 21.85 H +ATOM 2833 HB2 TRP A1067 -7.111 8.888 -18.247 1.00 21.85 H +ATOM 2834 HD1 TRP A1067 -9.628 7.499 -20.567 1.00 25.76 H +ATOM 2835 HE1 TRP A1067 -8.605 5.842 -22.237 1.00 25.21 H +ATOM 2836 HE3 TRP A1067 -4.660 8.394 -19.658 1.00 25.53 H +ATOM 2837 HZ2 TRP A1067 -5.960 5.042 -23.101 1.00 27.61 H +ATOM 2838 HZ3 TRP A1067 -2.919 7.171 -20.920 1.00 27.51 H +ATOM 2839 HH2 TRP A1067 -3.558 5.491 -22.641 1.00 28.26 H +ATOM 2840 N TYR A1068 -7.303 12.473 -18.120 1.00 25.06 N +ATOM 2841 CA TYR A1068 -7.669 13.415 -17.059 1.00 24.40 C +ATOM 2842 C TYR A1068 -8.104 14.786 -17.589 1.00 29.09 C +ATOM 2843 O TYR A1068 -7.555 15.289 -18.569 1.00 29.03 O +ATOM 2844 CB TYR A1068 -6.502 13.556 -16.058 1.00 25.40 C +ATOM 2845 CG TYR A1068 -6.394 12.514 -14.949 1.00 26.29 C +ATOM 2846 CD1 TYR A1068 -7.155 11.321 -14.956 1.00 27.65 C +ATOM 2847 CD2 TYR A1068 -5.534 12.771 -13.860 1.00 27.90 C +ATOM 2848 CE1 TYR A1068 -7.082 10.425 -13.876 1.00 28.32 C +ATOM 2849 CE2 TYR A1068 -5.456 11.869 -12.781 1.00 27.93 C +ATOM 2850 CZ TYR A1068 -6.241 10.701 -12.783 1.00 32.15 C +ATOM 2851 OH TYR A1068 -6.191 9.841 -11.727 1.00 34.10 O +ATOM 2852 H TYR A1068 -6.349 12.525 -18.451 1.00 25.06 H +ATOM 2853 HA TYR A1068 -8.523 13.010 -16.526 1.00 24.40 H +ATOM 2854 HB3 TYR A1068 -6.603 14.507 -15.535 1.00 25.40 H +ATOM 2855 HB2 TYR A1068 -5.556 13.631 -16.587 1.00 25.40 H +ATOM 2856 HD1 TYR A1068 -7.815 11.075 -15.772 1.00 27.65 H +ATOM 2857 HD2 TYR A1068 -4.943 13.676 -13.839 1.00 27.90 H +ATOM 2858 HE1 TYR A1068 -7.687 9.531 -13.893 1.00 28.32 H +ATOM 2859 HE2 TYR A1068 -4.804 12.083 -11.947 1.00 27.93 H +ATOM 2860 HH TYR A1068 -6.701 9.039 -11.886 1.00 34.10 H +ATOM 2861 N ALA A1069 -9.073 15.367 -16.861 1.00 26.27 N +ATOM 2862 CA ALA A1069 -9.620 16.709 -17.045 1.00 27.33 C +ATOM 2863 C ALA A1069 -8.660 17.812 -16.541 1.00 31.87 C +ATOM 2864 O ALA A1069 -7.783 17.503 -15.733 1.00 30.37 O +ATOM 2865 CB ALA A1069 -10.957 16.764 -16.293 1.00 27.85 C +ATOM 2866 H ALA A1069 -9.458 14.852 -16.078 1.00 26.27 H +ATOM 2867 HA ALA A1069 -9.792 16.825 -18.112 1.00 27.33 H +ATOM 2868 HB1 ALA A1069 -11.430 17.741 -16.370 1.00 27.85 H +ATOM 2869 HB2 ALA A1069 -11.663 16.034 -16.681 1.00 27.85 H +ATOM 2870 HB3 ALA A1069 -10.814 16.540 -15.236 1.00 27.85 H +ATOM 2871 N PRO A1070 -8.838 19.079 -16.995 1.00 28.98 N +ATOM 2872 CA PRO A1070 -7.907 20.184 -16.674 1.00 30.25 C +ATOM 2873 C PRO A1070 -7.698 20.512 -15.183 1.00 34.14 C +ATOM 2874 O PRO A1070 -6.575 20.850 -14.818 1.00 33.30 O +ATOM 2875 CB PRO A1070 -8.462 21.393 -17.448 1.00 33.24 C +ATOM 2876 CG PRO A1070 -9.273 20.784 -18.577 1.00 37.12 C +ATOM 2877 CD PRO A1070 -9.861 19.535 -17.939 1.00 31.16 C +ATOM 2878 HA PRO A1070 -6.942 19.910 -17.105 1.00 30.25 H +ATOM 2879 HB3 PRO A1070 -7.676 22.052 -17.818 1.00 33.24 H +ATOM 2880 HB2 PRO A1070 -9.120 21.992 -16.817 1.00 33.24 H +ATOM 2881 HG3 PRO A1070 -8.600 20.493 -19.383 1.00 37.12 H +ATOM 2882 HG2 PRO A1070 -10.024 21.457 -18.989 1.00 37.12 H +ATOM 2883 HD2 PRO A1070 -10.770 19.781 -17.388 1.00 31.16 H +ATOM 2884 HD3 PRO A1070 -10.114 18.816 -18.713 1.00 31.16 H +ATOM 2885 N GLU A1071 -8.746 20.388 -14.347 1.00 30.48 N +ATOM 2886 CA GLU A1071 -8.678 20.628 -12.899 1.00 31.43 C +ATOM 2887 C GLU A1071 -8.020 19.474 -12.112 1.00 36.54 C +ATOM 2888 O GLU A1071 -7.615 19.701 -10.974 1.00 37.63 O +ATOM 2889 CB GLU A1071 -10.071 21.014 -12.340 1.00 32.56 C +ATOM 2890 CG GLU A1071 -11.119 19.889 -12.156 1.00 35.76 C +ATOM 2891 CD GLU A1071 -11.657 19.230 -13.433 1.00 37.74 C +ATOM 2892 OE1 GLU A1071 -11.781 19.913 -14.474 1.00 31.58 O +ATOM 2893 OE2 GLU A1071 -11.970 18.026 -13.339 1.00 25.56 O1- +ATOM 2894 H GLU A1071 -9.652 20.116 -14.708 1.00 30.48 H +ATOM 2895 HA GLU A1071 -8.038 21.501 -12.750 1.00 31.43 H +ATOM 2896 HB3 GLU A1071 -10.494 21.816 -12.943 1.00 32.56 H +ATOM 2897 HB2 GLU A1071 -9.918 21.472 -11.362 1.00 32.56 H +ATOM 2898 HG3 GLU A1071 -11.984 20.314 -11.646 1.00 35.76 H +ATOM 2899 HG2 GLU A1071 -10.731 19.126 -11.478 1.00 35.76 H +ATOM 2900 N CYS A1072 -7.889 18.283 -12.721 1.00 32.49 N +ATOM 2901 CA CYS A1072 -7.131 17.154 -12.168 1.00 32.58 C +ATOM 2902 C CYS A1072 -5.623 17.317 -12.425 1.00 37.39 C +ATOM 2903 O CYS A1072 -4.824 16.850 -11.615 1.00 38.08 O +ATOM 2904 CB CYS A1072 -7.584 15.806 -12.755 1.00 31.25 C +ATOM 2905 SG CYS A1072 -9.349 15.552 -12.465 1.00 34.42 S +ATOM 2906 H CYS A1072 -8.262 18.155 -13.652 1.00 32.49 H +ATOM 2907 HA CYS A1072 -7.284 17.120 -11.088 1.00 32.58 H +ATOM 2908 HB3 CYS A1072 -7.035 14.979 -12.302 1.00 31.25 H +ATOM 2909 HB2 CYS A1072 -7.403 15.762 -13.828 1.00 31.25 H +ATOM 2910 HG CYS A1072 -9.288 15.632 -11.133 1.00 34.42 H +ATOM 2911 N LEU A1073 -5.271 17.969 -13.546 1.00 33.94 N +ATOM 2912 CA LEU A1073 -3.897 18.226 -13.974 1.00 35.43 C +ATOM 2913 C LEU A1073 -3.299 19.481 -13.312 1.00 43.48 C +ATOM 2914 O LEU A1073 -2.091 19.511 -13.081 1.00 44.33 O +ATOM 2915 CB LEU A1073 -3.876 18.408 -15.508 1.00 35.06 C +ATOM 2916 CG LEU A1073 -4.351 17.195 -16.340 1.00 37.87 C +ATOM 2917 CD1 LEU A1073 -4.507 17.583 -17.823 1.00 38.52 C +ATOM 2918 CD2 LEU A1073 -3.457 15.955 -16.159 1.00 39.19 C +ATOM 2919 H LEU A1073 -5.994 18.308 -14.164 1.00 33.94 H +ATOM 2920 HA LEU A1073 -3.270 17.375 -13.702 1.00 35.43 H +ATOM 2921 HB3 LEU A1073 -2.863 18.662 -15.825 1.00 35.06 H +ATOM 2922 HB2 LEU A1073 -4.491 19.273 -15.761 1.00 35.06 H +ATOM 2923 HG LEU A1073 -5.344 16.921 -15.992 1.00 37.87 H +ATOM 2924 HD11 LEU A1073 -5.315 17.019 -18.290 1.00 38.52 H +ATOM 2925 HD12 LEU A1073 -4.739 18.641 -17.949 1.00 38.52 H +ATOM 2926 HD13 LEU A1073 -3.595 17.393 -18.385 1.00 38.52 H +ATOM 2927 HD21 LEU A1073 -3.171 15.527 -17.118 1.00 39.19 H +ATOM 2928 HD22 LEU A1073 -2.540 16.176 -15.615 1.00 39.19 H +ATOM 2929 HD23 LEU A1073 -3.979 15.177 -15.603 1.00 39.19 H +ATOM 2930 N LYS A1074 -4.143 20.500 -13.067 1.00 42.49 N +ATOM 2931 CA LYS A1074 -3.734 21.840 -12.645 1.00 45.58 C +ATOM 2932 C LYS A1074 -3.938 22.043 -11.136 1.00 51.72 C +ATOM 2933 O LYS A1074 -2.977 22.369 -10.442 1.00 52.85 O +ATOM 2934 CB LYS A1074 -4.520 22.874 -13.483 1.00 49.18 C +ATOM 2935 CG LYS A1074 -4.061 24.333 -13.297 1.00 71.38 C +ATOM 2936 CD LYS A1074 -4.733 25.352 -14.242 1.00 85.44 C +ATOM 2937 CE LYS A1074 -6.194 25.715 -13.898 1.00 97.19 C +ATOM 2938 NZ LYS A1074 -7.178 24.738 -14.403 1.00104.18 N1+ +ATOM 2939 H LYS A1074 -5.117 20.395 -13.315 1.00 42.49 H +ATOM 2940 HA LYS A1074 -2.673 21.983 -12.854 1.00 45.58 H +ATOM 2941 HB3 LYS A1074 -5.582 22.784 -13.261 1.00 49.18 H +ATOM 2942 HB2 LYS A1074 -4.408 22.616 -14.535 1.00 49.18 H +ATOM 2943 HG3 LYS A1074 -2.984 24.376 -13.459 1.00 71.38 H +ATOM 2944 HG2 LYS A1074 -4.217 24.648 -12.264 1.00 71.38 H +ATOM 2945 HD3 LYS A1074 -4.666 24.998 -15.272 1.00 85.44 H +ATOM 2946 HD2 LYS A1074 -4.142 26.268 -14.221 1.00 85.44 H +ATOM 2947 HE3 LYS A1074 -6.441 26.675 -14.352 1.00 97.19 H +ATOM 2948 HE2 LYS A1074 -6.315 25.838 -12.821 1.00 97.19 H +ATOM 2949 HZ1 LYS A1074 -7.139 24.709 -15.415 1.00104.18 H +ATOM 2950 HZ2 LYS A1074 -6.978 23.821 -14.032 1.00104.18 H +ATOM 2951 HZ3 LYS A1074 -8.108 25.021 -14.127 1.00104.18 H +ATOM 2952 N GLU A1075 -5.185 21.864 -10.666 1.00 48.00 N +ATOM 2953 CA GLU A1075 -5.589 22.078 -9.273 1.00 49.76 C +ATOM 2954 C GLU A1075 -5.474 20.825 -8.391 1.00 53.28 C +ATOM 2955 O GLU A1075 -5.567 20.956 -7.170 1.00 53.10 O +ATOM 2956 CB GLU A1075 -7.031 22.640 -9.249 1.00 51.48 C +ATOM 2957 CG GLU A1075 -7.126 24.123 -9.673 1.00 66.34 C +ATOM 2958 CD GLU A1075 -6.548 25.138 -8.670 1.00 98.88 C +ATOM 2959 OE1 GLU A1075 -6.399 24.796 -7.474 1.00 95.63 O +ATOM 2960 OE2 GLU A1075 -6.275 26.271 -9.122 1.00 98.68 O1- +ATOM 2961 H GLU A1075 -5.919 21.581 -11.298 1.00 48.00 H +ATOM 2962 HA GLU A1075 -4.922 22.813 -8.820 1.00 49.76 H +ATOM 2963 HB3 GLU A1075 -7.497 22.494 -8.274 1.00 51.48 H +ATOM 2964 HB2 GLU A1075 -7.651 22.063 -9.934 1.00 51.48 H +ATOM 2965 HG3 GLU A1075 -8.176 24.377 -9.823 1.00 66.34 H +ATOM 2966 HG2 GLU A1075 -6.645 24.256 -10.644 1.00 66.34 H +ATOM 2967 N TYR A1076 -5.286 19.648 -9.015 1.00 50.13 N +ATOM 2968 CA TYR A1076 -5.192 18.331 -8.379 1.00 50.19 C +ATOM 2969 C TYR A1076 -6.454 17.958 -7.578 1.00 52.11 C +ATOM 2970 O TYR A1076 -6.336 17.368 -6.508 1.00 53.52 O +ATOM 2971 CB TYR A1076 -3.883 18.203 -7.559 1.00 54.13 C +ATOM 2972 CG TYR A1076 -2.622 18.455 -8.365 1.00 57.78 C +ATOM 2973 CD1 TYR A1076 -1.916 19.668 -8.221 1.00 62.12 C +ATOM 2974 CD2 TYR A1076 -2.165 17.484 -9.279 1.00 57.80 C +ATOM 2975 CE1 TYR A1076 -0.763 19.910 -8.991 1.00 64.82 C +ATOM 2976 CE2 TYR A1076 -1.013 17.727 -10.051 1.00 59.85 C +ATOM 2977 CZ TYR A1076 -0.313 18.941 -9.909 1.00 71.28 C +ATOM 2978 OH TYR A1076 0.803 19.180 -10.657 1.00 75.29 O +ATOM 2979 H TYR A1076 -5.216 19.646 -10.023 1.00 50.13 H +ATOM 2980 HA TYR A1076 -5.143 17.606 -9.189 1.00 50.19 H +ATOM 2981 HB3 TYR A1076 -3.802 17.200 -7.142 1.00 54.13 H +ATOM 2982 HB2 TYR A1076 -3.899 18.878 -6.703 1.00 54.13 H +ATOM 2983 HD1 TYR A1076 -2.263 20.422 -7.529 1.00 62.12 H +ATOM 2984 HD2 TYR A1076 -2.703 16.555 -9.399 1.00 57.80 H +ATOM 2985 HE1 TYR A1076 -0.228 20.842 -8.881 1.00 64.82 H +ATOM 2986 HE2 TYR A1076 -0.674 16.981 -10.755 1.00 59.85 H +ATOM 2987 HH TYR A1076 1.023 18.456 -11.247 1.00 75.29 H +ATOM 2988 N LYS A1077 -7.633 18.303 -8.120 1.00 44.81 N +ATOM 2989 CA LYS A1077 -8.943 17.969 -7.564 1.00 43.60 C +ATOM 2990 C LYS A1077 -9.653 17.022 -8.533 1.00 41.76 C +ATOM 2991 O LYS A1077 -9.719 17.323 -9.725 1.00 38.21 O +ATOM 2992 CB LYS A1077 -9.781 19.250 -7.394 1.00 46.62 C +ATOM 2993 CG LYS A1077 -9.229 20.227 -6.348 1.00 58.33 C +ATOM 2994 CD LYS A1077 -10.183 21.415 -6.132 1.00 67.59 C +ATOM 2995 CE LYS A1077 -9.691 22.437 -5.095 1.00 79.50 C +ATOM 2996 NZ LYS A1077 -8.544 23.223 -5.586 1.00 87.69 N1+ +ATOM 2997 H LYS A1077 -7.646 18.785 -9.009 1.00 44.81 H +ATOM 2998 HA LYS A1077 -8.847 17.481 -6.593 1.00 43.60 H +ATOM 2999 HB3 LYS A1077 -10.792 18.968 -7.093 1.00 46.62 H +ATOM 3000 HB2 LYS A1077 -9.877 19.763 -8.352 1.00 46.62 H +ATOM 3001 HG3 LYS A1077 -8.251 20.586 -6.668 1.00 58.33 H +ATOM 3002 HG2 LYS A1077 -9.071 19.704 -5.404 1.00 58.33 H +ATOM 3003 HD3 LYS A1077 -11.153 21.034 -5.808 1.00 67.59 H +ATOM 3004 HD2 LYS A1077 -10.373 21.911 -7.085 1.00 67.59 H +ATOM 3005 HE3 LYS A1077 -9.419 21.937 -4.165 1.00 79.50 H +ATOM 3006 HE2 LYS A1077 -10.497 23.132 -4.858 1.00 79.50 H +ATOM 3007 HZ1 LYS A1077 -8.800 23.716 -6.430 1.00 87.69 H +ATOM 3008 HZ2 LYS A1077 -8.261 23.896 -4.890 1.00 87.69 H +ATOM 3009 HZ3 LYS A1077 -7.768 22.610 -5.793 1.00 87.69 H +ATOM 3010 N PHE A1078 -10.189 15.916 -7.998 1.00 36.93 N +ATOM 3011 CA PHE A1078 -10.906 14.908 -8.767 1.00 34.49 C +ATOM 3012 C PHE A1078 -12.348 14.856 -8.243 1.00 39.60 C +ATOM 3013 O PHE A1078 -12.591 14.358 -7.144 1.00 40.48 O +ATOM 3014 CB PHE A1078 -10.169 13.558 -8.637 1.00 35.26 C +ATOM 3015 CG PHE A1078 -10.493 12.597 -9.762 1.00 34.98 C +ATOM 3016 CD1 PHE A1078 -9.608 12.458 -10.852 1.00 36.30 C +ATOM 3017 CD2 PHE A1078 -11.754 11.971 -9.820 1.00 35.94 C +ATOM 3018 CE1 PHE A1078 -9.975 11.695 -11.950 1.00 35.94 C +ATOM 3019 CE2 PHE A1078 -12.099 11.211 -10.923 1.00 37.30 C +ATOM 3020 CZ PHE A1078 -11.220 11.082 -11.990 1.00 34.53 C +ATOM 3021 H PHE A1078 -10.087 15.731 -7.008 1.00 36.93 H +ATOM 3022 HA PHE A1078 -10.925 15.177 -9.825 1.00 34.49 H +ATOM 3023 HB3 PHE A1078 -10.387 13.080 -7.681 1.00 35.26 H +ATOM 3024 HB2 PHE A1078 -9.093 13.726 -8.646 1.00 35.26 H +ATOM 3025 HD1 PHE A1078 -8.650 12.958 -10.847 1.00 36.30 H +ATOM 3026 HD2 PHE A1078 -12.469 12.100 -9.023 1.00 35.94 H +ATOM 3027 HE1 PHE A1078 -9.301 11.595 -12.787 1.00 35.94 H +ATOM 3028 HE2 PHE A1078 -13.074 10.756 -10.953 1.00 37.30 H +ATOM 3029 HZ PHE A1078 -11.506 10.510 -12.860 1.00 34.53 H +ATOM 3030 N TYR A1079 -13.265 15.380 -9.067 1.00 35.49 N +ATOM 3031 CA TYR A1079 -14.712 15.425 -8.861 1.00 35.71 C +ATOM 3032 C TYR A1079 -15.384 14.140 -9.384 1.00 36.13 C +ATOM 3033 O TYR A1079 -14.722 13.297 -9.988 1.00 33.76 O +ATOM 3034 CB TYR A1079 -15.265 16.668 -9.605 1.00 37.14 C +ATOM 3035 CG TYR A1079 -14.767 18.014 -9.097 1.00 41.82 C +ATOM 3036 CD1 TYR A1079 -15.588 18.802 -8.262 1.00 45.55 C +ATOM 3037 CD2 TYR A1079 -13.486 18.488 -9.457 1.00 42.95 C +ATOM 3038 CE1 TYR A1079 -15.123 20.038 -7.770 1.00 48.19 C +ATOM 3039 CE2 TYR A1079 -13.019 19.719 -8.957 1.00 44.97 C +ATOM 3040 CZ TYR A1079 -13.833 20.491 -8.107 1.00 54.63 C +ATOM 3041 OH TYR A1079 -13.371 21.675 -7.611 1.00 58.40 O +ATOM 3042 H TYR A1079 -12.957 15.727 -9.967 1.00 35.49 H +ATOM 3043 HA TYR A1079 -14.920 15.514 -7.797 1.00 35.71 H +ATOM 3044 HB3 TYR A1079 -16.354 16.683 -9.545 1.00 37.14 H +ATOM 3045 HB2 TYR A1079 -15.035 16.600 -10.670 1.00 37.14 H +ATOM 3046 HD1 TYR A1079 -16.573 18.456 -7.983 1.00 45.55 H +ATOM 3047 HD2 TYR A1079 -12.851 17.907 -10.110 1.00 42.95 H +ATOM 3048 HE1 TYR A1079 -15.755 20.630 -7.125 1.00 48.19 H +ATOM 3049 HE2 TYR A1079 -12.034 20.069 -9.227 1.00 44.97 H +ATOM 3050 HH TYR A1079 -14.013 22.122 -7.054 1.00 58.40 H +ATOM 3051 N TYR A1080 -16.711 14.029 -9.206 1.00 32.40 N +ATOM 3052 CA TYR A1080 -17.529 13.044 -9.929 1.00 30.87 C +ATOM 3053 C TYR A1080 -17.574 13.332 -11.443 1.00 32.51 C +ATOM 3054 O TYR A1080 -17.491 12.397 -12.236 1.00 30.72 O +ATOM 3055 CB TYR A1080 -18.952 13.003 -9.343 1.00 32.98 C +ATOM 3056 CG TYR A1080 -19.039 12.486 -7.919 1.00 35.85 C +ATOM 3057 CD1 TYR A1080 -18.706 11.144 -7.634 1.00 37.45 C +ATOM 3058 CD2 TYR A1080 -19.471 13.335 -6.879 1.00 38.07 C +ATOM 3059 CE1 TYR A1080 -18.825 10.648 -6.322 1.00 40.49 C +ATOM 3060 CE2 TYR A1080 -19.588 12.839 -5.567 1.00 40.41 C +ATOM 3061 CZ TYR A1080 -19.274 11.494 -5.291 1.00 44.30 C +ATOM 3062 OH TYR A1080 -19.405 11.013 -4.024 1.00 44.69 O +ATOM 3063 H TYR A1080 -17.210 14.719 -8.662 1.00 32.40 H +ATOM 3064 HA TYR A1080 -17.073 12.061 -9.798 1.00 30.87 H +ATOM 3065 HB3 TYR A1080 -19.580 12.352 -9.953 1.00 32.98 H +ATOM 3066 HB2 TYR A1080 -19.408 13.992 -9.401 1.00 32.98 H +ATOM 3067 HD1 TYR A1080 -18.365 10.488 -8.420 1.00 37.45 H +ATOM 3068 HD2 TYR A1080 -19.724 14.365 -7.083 1.00 38.07 H +ATOM 3069 HE1 TYR A1080 -18.579 9.617 -6.113 1.00 40.49 H +ATOM 3070 HE2 TYR A1080 -19.926 13.490 -4.774 1.00 40.41 H +ATOM 3071 HH TYR A1080 -19.110 10.104 -3.937 1.00 44.69 H +ATOM 3072 N ALA A1081 -17.619 14.623 -11.815 1.00 29.56 N +ATOM 3073 CA ALA A1081 -17.528 15.096 -13.196 1.00 27.95 C +ATOM 3074 C ALA A1081 -16.188 14.774 -13.886 1.00 27.99 C +ATOM 3075 O ALA A1081 -16.144 14.763 -15.112 1.00 26.14 O +ATOM 3076 CB ALA A1081 -17.792 16.608 -13.213 1.00 28.95 C +ATOM 3077 H ALA A1081 -17.680 15.338 -11.106 1.00 29.56 H +ATOM 3078 HA ALA A1081 -18.318 14.606 -13.768 1.00 27.95 H +ATOM 3079 HB1 ALA A1081 -17.810 16.997 -14.232 1.00 28.95 H +ATOM 3080 HB2 ALA A1081 -18.757 16.841 -12.763 1.00 28.95 H +ATOM 3081 HB3 ALA A1081 -17.029 17.156 -12.659 1.00 28.95 H +ATOM 3082 N SER A1082 -15.118 14.521 -13.114 1.00 25.39 N +ATOM 3083 CA SER A1082 -13.793 14.175 -13.634 1.00 24.95 C +ATOM 3084 C SER A1082 -13.761 12.774 -14.278 1.00 27.35 C +ATOM 3085 O SER A1082 -13.076 12.600 -15.285 1.00 26.99 O +ATOM 3086 CB SER A1082 -12.771 14.284 -12.496 1.00 28.68 C +ATOM 3087 OG SER A1082 -12.742 15.589 -11.958 1.00 33.92 O +ATOM 3088 H SER A1082 -15.206 14.540 -12.108 1.00 25.39 H +ATOM 3089 HA SER A1082 -13.522 14.898 -14.406 1.00 24.95 H +ATOM 3090 HB3 SER A1082 -11.774 14.031 -12.844 1.00 28.68 H +ATOM 3091 HB2 SER A1082 -13.004 13.589 -11.699 1.00 28.68 H +ATOM 3092 HG SER A1082 -12.341 16.193 -12.596 1.00 33.92 H +ATOM 3093 N ASP A1083 -14.547 11.823 -13.740 1.00 23.13 N +ATOM 3094 CA ASP A1083 -14.801 10.516 -14.358 1.00 22.18 C +ATOM 3095 C ASP A1083 -15.621 10.597 -15.657 1.00 25.02 C +ATOM 3096 O ASP A1083 -15.451 9.717 -16.496 1.00 23.63 O +ATOM 3097 CB ASP A1083 -15.485 9.520 -13.393 1.00 24.19 C +ATOM 3098 CG ASP A1083 -14.607 8.951 -12.272 1.00 28.00 C +ATOM 3099 OD1 ASP A1083 -13.441 8.595 -12.548 1.00 27.87 O +ATOM 3100 OD2 ASP A1083 -15.161 8.727 -11.177 1.00 31.18 O1- +ATOM 3101 H ASP A1083 -15.087 12.032 -12.912 1.00 23.13 H +ATOM 3102 HA ASP A1083 -13.830 10.111 -14.648 1.00 22.18 H +ATOM 3103 HB3 ASP A1083 -15.882 8.674 -13.951 1.00 24.19 H +ATOM 3104 HB2 ASP A1083 -16.340 10.019 -12.936 1.00 24.19 H +ATOM 3105 N VAL A1084 -16.472 11.629 -15.824 1.00 23.20 N +ATOM 3106 CA VAL A1084 -17.230 11.864 -17.061 1.00 22.46 C +ATOM 3107 C VAL A1084 -16.304 12.246 -18.235 1.00 25.25 C +ATOM 3108 O VAL A1084 -16.537 11.767 -19.345 1.00 23.49 O +ATOM 3109 CB VAL A1084 -18.326 12.956 -16.899 1.00 25.40 C +ATOM 3110 CG1 VAL A1084 -19.030 13.368 -18.211 1.00 24.52 C +ATOM 3111 CG2 VAL A1084 -19.367 12.540 -15.842 1.00 25.38 C +ATOM 3112 H VAL A1084 -16.573 12.320 -15.095 1.00 23.20 H +ATOM 3113 HA VAL A1084 -17.732 10.931 -17.323 1.00 22.46 H +ATOM 3114 HB VAL A1084 -17.854 13.862 -16.534 1.00 25.40 H +ATOM 3115 HG11 VAL A1084 -19.754 14.158 -18.030 1.00 24.52 H +ATOM 3116 HG12 VAL A1084 -18.343 13.782 -18.947 1.00 24.52 H +ATOM 3117 HG13 VAL A1084 -19.551 12.528 -18.670 1.00 24.52 H +ATOM 3118 HG21 VAL A1084 -20.060 13.354 -15.634 1.00 25.38 H +ATOM 3119 HG22 VAL A1084 -19.950 11.679 -16.173 1.00 25.38 H +ATOM 3120 HG23 VAL A1084 -18.899 12.280 -14.892 1.00 25.38 H +ATOM 3121 N TRP A1085 -15.248 13.038 -17.962 1.00 23.54 N +ATOM 3122 CA TRP A1085 -14.170 13.324 -18.914 1.00 23.20 C +ATOM 3123 C TRP A1085 -13.433 12.047 -19.335 1.00 25.99 C +ATOM 3124 O TRP A1085 -13.230 11.842 -20.531 1.00 26.38 O +ATOM 3125 CB TRP A1085 -13.211 14.394 -18.346 1.00 22.62 C +ATOM 3126 CG TRP A1085 -12.091 14.851 -19.246 1.00 22.84 C +ATOM 3127 CD1 TRP A1085 -11.037 14.099 -19.640 1.00 25.30 C +ATOM 3128 CD2 TRP A1085 -11.897 16.153 -19.882 1.00 22.79 C +ATOM 3129 NE1 TRP A1085 -10.244 14.812 -20.508 1.00 24.54 N +ATOM 3130 CE2 TRP A1085 -10.726 16.086 -20.698 1.00 26.50 C +ATOM 3131 CE3 TRP A1085 -12.581 17.390 -19.855 1.00 24.28 C +ATOM 3132 CZ2 TRP A1085 -10.282 17.172 -21.467 1.00 26.19 C +ATOM 3133 CZ3 TRP A1085 -12.134 18.493 -20.612 1.00 25.94 C +ATOM 3134 CH2 TRP A1085 -10.989 18.385 -21.423 1.00 26.22 C +ATOM 3135 H TRP A1085 -15.123 13.393 -17.024 1.00 23.54 H +ATOM 3136 HA TRP A1085 -14.619 13.725 -19.819 1.00 23.20 H +ATOM 3137 HB3 TRP A1085 -12.760 14.034 -17.421 1.00 22.62 H +ATOM 3138 HB2 TRP A1085 -13.789 15.277 -18.071 1.00 22.62 H +ATOM 3139 HD1 TRP A1085 -10.868 13.079 -19.336 1.00 25.30 H +ATOM 3140 HE1 TRP A1085 -9.406 14.429 -20.924 1.00 24.54 H +ATOM 3141 HE3 TRP A1085 -13.466 17.489 -19.248 1.00 24.28 H +ATOM 3142 HZ2 TRP A1085 -9.401 17.070 -22.079 1.00 26.19 H +ATOM 3143 HZ3 TRP A1085 -12.672 19.427 -20.573 1.00 25.94 H +ATOM 3144 HH2 TRP A1085 -10.652 19.231 -22.001 1.00 26.22 H +ATOM 3145 N SER A1086 -13.079 11.209 -18.347 1.00 23.27 N +ATOM 3146 CA SER A1086 -12.407 9.928 -18.550 1.00 22.29 C +ATOM 3147 C SER A1086 -13.270 8.924 -19.338 1.00 25.76 C +ATOM 3148 O SER A1086 -12.706 8.162 -20.119 1.00 25.35 O +ATOM 3149 CB SER A1086 -11.989 9.349 -17.189 1.00 24.31 C +ATOM 3150 OG SER A1086 -11.166 10.252 -16.476 1.00 27.11 O +ATOM 3151 H SER A1086 -13.267 11.460 -17.386 1.00 23.27 H +ATOM 3152 HA SER A1086 -11.506 10.115 -19.138 1.00 22.29 H +ATOM 3153 HB3 SER A1086 -11.427 8.427 -17.330 1.00 24.31 H +ATOM 3154 HB2 SER A1086 -12.859 9.106 -16.580 1.00 24.31 H +ATOM 3155 HG SER A1086 -10.432 10.513 -17.045 1.00 27.11 H +ATOM 3156 N PHE A1087 -14.608 8.987 -19.178 1.00 22.49 N +ATOM 3157 CA PHE A1087 -15.587 8.284 -20.009 1.00 21.87 C +ATOM 3158 C PHE A1087 -15.611 8.758 -21.470 1.00 26.76 C +ATOM 3159 O PHE A1087 -15.767 7.919 -22.352 1.00 27.22 O +ATOM 3160 CB PHE A1087 -16.997 8.277 -19.363 1.00 24.21 C +ATOM 3161 CG PHE A1087 -18.139 7.909 -20.302 1.00 25.86 C +ATOM 3162 CD1 PHE A1087 -18.283 6.574 -20.739 1.00 28.01 C +ATOM 3163 CD2 PHE A1087 -18.906 8.919 -20.923 1.00 26.70 C +ATOM 3164 CE1 PHE A1087 -19.176 6.268 -21.756 1.00 28.28 C +ATOM 3165 CE2 PHE A1087 -19.800 8.591 -21.933 1.00 28.37 C +ATOM 3166 CZ PHE A1087 -19.926 7.273 -22.354 1.00 26.26 C +ATOM 3167 H PHE A1087 -14.990 9.621 -18.488 1.00 22.49 H +ATOM 3168 HA PHE A1087 -15.269 7.240 -20.041 1.00 21.87 H +ATOM 3169 HB3 PHE A1087 -17.217 9.240 -18.905 1.00 24.21 H +ATOM 3170 HB2 PHE A1087 -17.006 7.553 -18.552 1.00 24.21 H +ATOM 3171 HD1 PHE A1087 -17.667 5.797 -20.315 1.00 28.01 H +ATOM 3172 HD2 PHE A1087 -18.776 9.952 -20.635 1.00 26.70 H +ATOM 3173 HE1 PHE A1087 -19.273 5.248 -22.095 1.00 28.28 H +ATOM 3174 HE2 PHE A1087 -20.382 9.367 -22.408 1.00 28.37 H +ATOM 3175 HZ PHE A1087 -20.610 7.032 -23.154 1.00 26.26 H +ATOM 3176 N GLY A1088 -15.450 10.070 -21.709 1.00 25.20 N +ATOM 3177 CA GLY A1088 -15.385 10.645 -23.053 1.00 24.53 C +ATOM 3178 C GLY A1088 -14.131 10.156 -23.796 1.00 25.56 C +ATOM 3179 O GLY A1088 -14.205 9.891 -24.994 1.00 24.64 O +ATOM 3180 H GLY A1088 -15.345 10.707 -20.930 1.00 25.20 H +ATOM 3181 HA3 GLY A1088 -15.359 11.732 -22.975 1.00 24.53 H +ATOM 3182 HA2 GLY A1088 -16.283 10.384 -23.615 1.00 24.53 H +ATOM 3183 N VAL A1089 -13.001 9.999 -23.080 1.00 22.27 N +ATOM 3184 CA VAL A1089 -11.755 9.447 -23.616 1.00 21.54 C +ATOM 3185 C VAL A1089 -11.816 7.906 -23.762 1.00 25.32 C +ATOM 3186 O VAL A1089 -11.212 7.381 -24.695 1.00 25.91 O +ATOM 3187 CB VAL A1089 -10.513 9.858 -22.769 1.00 24.92 C +ATOM 3188 CG1 VAL A1089 -9.183 9.337 -23.345 1.00 24.42 C +ATOM 3189 CG2 VAL A1089 -10.398 11.388 -22.628 1.00 24.24 C +ATOM 3190 H VAL A1089 -13.002 10.231 -22.095 1.00 22.27 H +ATOM 3191 HA VAL A1089 -11.608 9.856 -24.615 1.00 21.54 H +ATOM 3192 HB VAL A1089 -10.623 9.444 -21.765 1.00 24.92 H +ATOM 3193 HG11 VAL A1089 -8.331 9.673 -22.754 1.00 24.42 H +ATOM 3194 HG12 VAL A1089 -9.137 8.251 -23.366 1.00 24.42 H +ATOM 3195 HG13 VAL A1089 -9.036 9.694 -24.364 1.00 24.42 H +ATOM 3196 HG21 VAL A1089 -9.485 11.676 -22.108 1.00 24.24 H +ATOM 3197 HG22 VAL A1089 -10.385 11.875 -23.603 1.00 24.24 H +ATOM 3198 HG23 VAL A1089 -11.223 11.805 -22.057 1.00 24.24 H +ATOM 3199 N THR A1090 -12.593 7.214 -22.906 1.00 22.27 N +ATOM 3200 CA THR A1090 -12.893 5.783 -23.050 1.00 21.73 C +ATOM 3201 C THR A1090 -13.783 5.509 -24.277 1.00 24.89 C +ATOM 3202 O THR A1090 -13.476 4.596 -25.036 1.00 24.37 O +ATOM 3203 CB THR A1090 -13.613 5.183 -21.810 1.00 26.43 C +ATOM 3204 OG1 THR A1090 -12.827 5.391 -20.661 1.00 23.21 O +ATOM 3205 CG2 THR A1090 -13.896 3.670 -21.886 1.00 26.50 C +ATOM 3206 H THR A1090 -13.057 7.698 -22.150 1.00 22.27 H +ATOM 3207 HA THR A1090 -11.949 5.252 -23.188 1.00 21.73 H +ATOM 3208 HB THR A1090 -14.559 5.696 -21.645 1.00 26.43 H +ATOM 3209 HG1 THR A1090 -12.719 6.338 -20.518 1.00 23.21 H +ATOM 3210 HG21 THR A1090 -14.264 3.296 -20.930 1.00 26.50 H +ATOM 3211 HG22 THR A1090 -14.650 3.431 -22.636 1.00 26.50 H +ATOM 3212 HG23 THR A1090 -12.992 3.112 -22.132 1.00 26.50 H +ATOM 3213 N LEU A1091 -14.829 6.332 -24.467 1.00 21.38 N +ATOM 3214 CA LEU A1091 -15.745 6.320 -25.609 1.00 21.26 C +ATOM 3215 C LEU A1091 -15.020 6.599 -26.937 1.00 25.55 C +ATOM 3216 O LEU A1091 -15.332 5.948 -27.932 1.00 24.92 O +ATOM 3217 CB LEU A1091 -16.892 7.325 -25.339 1.00 21.18 C +ATOM 3218 CG LEU A1091 -18.034 7.349 -26.382 1.00 26.34 C +ATOM 3219 CD1 LEU A1091 -18.730 5.979 -26.497 1.00 27.66 C +ATOM 3220 CD2 LEU A1091 -19.033 8.487 -26.080 1.00 28.91 C +ATOM 3221 H LEU A1091 -15.019 7.045 -23.773 1.00 21.38 H +ATOM 3222 HA LEU A1091 -16.162 5.313 -25.666 1.00 21.26 H +ATOM 3223 HB3 LEU A1091 -16.466 8.326 -25.257 1.00 21.18 H +ATOM 3224 HB2 LEU A1091 -17.330 7.110 -24.363 1.00 21.18 H +ATOM 3225 HG LEU A1091 -17.602 7.577 -27.356 1.00 26.34 H +ATOM 3226 HD11 LEU A1091 -19.813 6.060 -26.590 1.00 27.66 H +ATOM 3227 HD12 LEU A1091 -18.377 5.432 -27.370 1.00 27.66 H +ATOM 3228 HD13 LEU A1091 -18.523 5.355 -25.628 1.00 27.66 H +ATOM 3229 HD21 LEU A1091 -19.140 9.146 -26.942 1.00 28.91 H +ATOM 3230 HD22 LEU A1091 -20.028 8.121 -25.826 1.00 28.91 H +ATOM 3231 HD23 LEU A1091 -18.708 9.107 -25.243 1.00 28.91 H +ATOM 3232 N TYR A1092 -14.024 7.504 -26.907 1.00 23.80 N +ATOM 3233 CA TYR A1092 -13.089 7.753 -28.003 1.00 23.59 C +ATOM 3234 C TYR A1092 -12.306 6.489 -28.397 1.00 28.07 C +ATOM 3235 O TYR A1092 -12.282 6.162 -29.582 1.00 28.26 O +ATOM 3236 CB TYR A1092 -12.168 8.941 -27.648 1.00 24.03 C +ATOM 3237 CG TYR A1092 -11.025 9.192 -28.616 1.00 25.49 C +ATOM 3238 CD1 TYR A1092 -11.287 9.696 -29.905 1.00 27.64 C +ATOM 3239 CD2 TYR A1092 -9.702 8.876 -28.243 1.00 25.28 C +ATOM 3240 CE1 TYR A1092 -10.233 9.864 -30.822 1.00 27.61 C +ATOM 3241 CE2 TYR A1092 -8.647 9.062 -29.155 1.00 25.84 C +ATOM 3242 CZ TYR A1092 -8.915 9.554 -30.448 1.00 31.24 C +ATOM 3243 OH TYR A1092 -7.909 9.719 -31.350 1.00 30.99 O +ATOM 3244 H TYR A1092 -13.848 8.011 -26.050 1.00 23.80 H +ATOM 3245 HA TYR A1092 -13.688 8.047 -28.868 1.00 23.59 H +ATOM 3246 HB3 TYR A1092 -11.730 8.777 -26.669 1.00 24.03 H +ATOM 3247 HB2 TYR A1092 -12.754 9.851 -27.542 1.00 24.03 H +ATOM 3248 HD1 TYR A1092 -12.297 9.924 -30.208 1.00 27.64 H +ATOM 3249 HD2 TYR A1092 -9.495 8.481 -27.260 1.00 25.28 H +ATOM 3250 HE1 TYR A1092 -10.434 10.207 -31.825 1.00 27.61 H +ATOM 3251 HE2 TYR A1092 -7.637 8.820 -28.857 1.00 25.84 H +ATOM 3252 HH TYR A1092 -7.096 9.292 -31.059 1.00 30.99 H +ATOM 3253 N GLU A1093 -11.739 5.775 -27.406 1.00 24.82 N +ATOM 3254 CA GLU A1093 -11.058 4.494 -27.611 1.00 23.87 C +ATOM 3255 C GLU A1093 -11.946 3.400 -28.227 1.00 29.02 C +ATOM 3256 O GLU A1093 -11.450 2.684 -29.091 1.00 29.63 O +ATOM 3257 CB GLU A1093 -10.397 3.986 -26.317 1.00 24.44 C +ATOM 3258 CG GLU A1093 -9.179 4.808 -25.867 1.00 27.04 C +ATOM 3259 CD GLU A1093 -8.561 4.212 -24.600 1.00 39.48 C +ATOM 3260 OE1 GLU A1093 -9.168 4.384 -23.519 1.00 26.77 O +ATOM 3261 OE2 GLU A1093 -7.496 3.567 -24.730 1.00 32.38 O1- +ATOM 3262 H GLU A1093 -11.802 6.100 -26.450 1.00 24.82 H +ATOM 3263 HA GLU A1093 -10.254 4.683 -28.324 1.00 23.87 H +ATOM 3264 HB3 GLU A1093 -10.085 2.949 -26.449 1.00 24.44 H +ATOM 3265 HB2 GLU A1093 -11.128 3.966 -25.513 1.00 24.44 H +ATOM 3266 HG3 GLU A1093 -9.451 5.846 -25.683 1.00 27.04 H +ATOM 3267 HG2 GLU A1093 -8.438 4.829 -26.667 1.00 27.04 H +ATOM 3268 N LEU A1094 -13.229 3.304 -27.826 1.00 26.56 N +ATOM 3269 CA LEU A1094 -14.162 2.314 -28.382 1.00 27.12 C +ATOM 3270 C LEU A1094 -14.446 2.543 -29.878 1.00 29.23 C +ATOM 3271 O LEU A1094 -14.456 1.573 -30.634 1.00 30.58 O +ATOM 3272 CB LEU A1094 -15.493 2.254 -27.592 1.00 27.75 C +ATOM 3273 CG LEU A1094 -15.398 2.011 -26.068 1.00 33.45 C +ATOM 3274 CD1 LEU A1094 -16.771 1.648 -25.465 1.00 34.25 C +ATOM 3275 CD2 LEU A1094 -14.313 1.001 -25.656 1.00 37.20 C +ATOM 3276 H LEU A1094 -13.583 3.919 -27.106 1.00 26.56 H +ATOM 3277 HA LEU A1094 -13.679 1.339 -28.302 1.00 27.12 H +ATOM 3278 HB3 LEU A1094 -16.088 1.450 -28.026 1.00 27.75 H +ATOM 3279 HB2 LEU A1094 -16.069 3.165 -27.760 1.00 27.75 H +ATOM 3280 HG LEU A1094 -15.130 2.961 -25.620 1.00 33.45 H +ATOM 3281 HD11 LEU A1094 -17.030 2.324 -24.649 1.00 34.25 H +ATOM 3282 HD12 LEU A1094 -17.573 1.715 -26.201 1.00 34.25 H +ATOM 3283 HD13 LEU A1094 -16.787 0.634 -25.065 1.00 34.25 H +ATOM 3284 HD21 LEU A1094 -14.453 0.677 -24.626 1.00 37.20 H +ATOM 3285 HD22 LEU A1094 -14.323 0.116 -26.291 1.00 37.20 H +ATOM 3286 HD23 LEU A1094 -13.318 1.445 -25.708 1.00 37.20 H +ATOM 3287 N LEU A1095 -14.634 3.815 -30.277 1.00 26.35 N +ATOM 3288 CA LEU A1095 -14.922 4.222 -31.655 1.00 28.85 C +ATOM 3289 C LEU A1095 -13.691 4.141 -32.587 1.00 32.34 C +ATOM 3290 O LEU A1095 -13.884 3.924 -33.783 1.00 33.48 O +ATOM 3291 CB LEU A1095 -15.551 5.639 -31.667 1.00 29.95 C +ATOM 3292 CG LEU A1095 -17.086 5.741 -31.465 1.00 37.01 C +ATOM 3293 CD1 LEU A1095 -17.894 4.984 -32.537 1.00 41.99 C +ATOM 3294 CD2 LEU A1095 -17.578 5.411 -30.046 1.00 37.43 C +ATOM 3295 H LEU A1095 -14.600 4.558 -29.591 1.00 26.35 H +ATOM 3296 HA LEU A1095 -15.647 3.513 -32.057 1.00 28.85 H +ATOM 3297 HB3 LEU A1095 -15.348 6.103 -32.633 1.00 29.95 H +ATOM 3298 HB2 LEU A1095 -15.044 6.272 -30.937 1.00 29.95 H +ATOM 3299 HG LEU A1095 -17.324 6.795 -31.611 1.00 37.01 H +ATOM 3300 HD11 LEU A1095 -18.607 5.649 -33.025 1.00 41.99 H +ATOM 3301 HD12 LEU A1095 -17.259 4.570 -33.315 1.00 41.99 H +ATOM 3302 HD13 LEU A1095 -18.455 4.148 -32.117 1.00 41.99 H +ATOM 3303 HD21 LEU A1095 -18.592 5.010 -30.043 1.00 37.43 H +ATOM 3304 HD22 LEU A1095 -16.952 4.683 -29.540 1.00 37.43 H +ATOM 3305 HD23 LEU A1095 -17.598 6.316 -29.439 1.00 37.43 H +ATOM 3306 N THR A1096 -12.463 4.270 -32.048 1.00 28.49 N +ATOM 3307 CA THR A1096 -11.211 4.010 -32.781 1.00 28.46 C +ATOM 3308 C THR A1096 -10.827 2.509 -32.803 1.00 34.09 C +ATOM 3309 O THR A1096 -9.838 2.164 -33.450 1.00 34.31 O +ATOM 3310 CB THR A1096 -10.004 4.801 -32.195 1.00 31.93 C +ATOM 3311 OG1 THR A1096 -9.625 4.359 -30.905 1.00 28.23 O +ATOM 3312 CG2 THR A1096 -10.195 6.324 -32.179 1.00 33.74 C +ATOM 3313 H THR A1096 -12.372 4.473 -31.062 1.00 28.49 H +ATOM 3314 HA THR A1096 -11.332 4.328 -33.817 1.00 28.46 H +ATOM 3315 HB THR A1096 -9.137 4.612 -32.829 1.00 31.93 H +ATOM 3316 HG1 THR A1096 -10.293 4.649 -30.278 1.00 28.23 H +ATOM 3317 HG21 THR A1096 -9.347 6.825 -31.713 1.00 33.74 H +ATOM 3318 HG22 THR A1096 -10.293 6.715 -33.189 1.00 33.74 H +ATOM 3319 HG23 THR A1096 -11.087 6.621 -31.639 1.00 33.74 H +ATOM 3320 N HIS A1097 -11.594 1.653 -32.095 1.00 31.69 N +ATOM 3321 CA HIS A1097 -11.361 0.215 -31.891 1.00 31.97 C +ATOM 3322 C HIS A1097 -10.047 -0.093 -31.148 1.00 33.69 C +ATOM 3323 O HIS A1097 -9.450 -1.149 -31.353 1.00 33.12 O +ATOM 3324 CB HIS A1097 -11.530 -0.589 -33.202 1.00 35.14 C +ATOM 3325 CG HIS A1097 -12.916 -0.517 -33.787 1.00 40.55 C +ATOM 3326 ND1 HIS A1097 -13.343 0.536 -34.604 1.00 43.74 N +ATOM 3327 CD2 HIS A1097 -13.957 -1.407 -33.625 1.00 43.94 C +ATOM 3328 CE1 HIS A1097 -14.606 0.250 -34.893 1.00 44.01 C +ATOM 3329 NE2 HIS A1097 -15.020 -0.891 -34.343 1.00 44.57 N +ATOM 3330 H HIS A1097 -12.398 2.025 -31.609 1.00 31.69 H +ATOM 3331 HA HIS A1097 -12.148 -0.111 -31.211 1.00 31.97 H +ATOM 3332 HB3 HIS A1097 -11.315 -1.644 -33.032 1.00 35.14 H +ATOM 3333 HB2 HIS A1097 -10.816 -0.259 -33.956 1.00 35.14 H +ATOM 3334 HD2 HIS A1097 -14.025 -2.330 -33.068 1.00 43.94 H +ATOM 3335 HE1 HIS A1097 -15.232 0.879 -35.509 1.00 44.01 H +ATOM 3336 HE2 HIS A1097 -15.943 -1.300 -34.424 1.00 44.57 H +ATOM 3337 N CYS A1098 -9.635 0.849 -30.284 1.00 28.70 N +ATOM 3338 CA CYS A1098 -8.459 0.818 -29.414 1.00 27.70 C +ATOM 3339 C CYS A1098 -7.134 0.705 -30.195 1.00 30.22 C +ATOM 3340 O CYS A1098 -6.174 0.118 -29.693 1.00 27.75 O +ATOM 3341 CB CYS A1098 -8.584 -0.241 -28.302 1.00 27.86 C +ATOM 3342 SG CYS A1098 -10.045 0.106 -27.282 1.00 31.27 S +ATOM 3343 H CYS A1098 -10.217 1.669 -30.171 1.00 28.70 H +ATOM 3344 HA CYS A1098 -8.425 1.797 -28.932 1.00 27.70 H +ATOM 3345 HB3 CYS A1098 -7.706 -0.221 -27.657 1.00 27.86 H +ATOM 3346 HB2 CYS A1098 -8.662 -1.246 -28.714 1.00 27.86 H +ATOM 3347 HG CYS A1098 -10.024 -1.048 -26.609 1.00 31.27 H +ATOM 3348 N ASP A1099 -7.110 1.288 -31.408 1.00 28.20 N +ATOM 3349 CA ASP A1099 -5.946 1.390 -32.287 1.00 29.09 C +ATOM 3350 C ASP A1099 -4.855 2.230 -31.596 1.00 32.04 C +ATOM 3351 O ASP A1099 -5.133 3.351 -31.171 1.00 29.80 O +ATOM 3352 CB ASP A1099 -6.375 1.947 -33.672 1.00 31.01 C +ATOM 3353 CG ASP A1099 -5.315 2.085 -34.784 1.00 42.86 C +ATOM 3354 OD1 ASP A1099 -4.156 1.646 -34.609 1.00 44.82 O +ATOM 3355 OD2 ASP A1099 -5.707 2.610 -35.848 1.00 55.40 O1- +ATOM 3356 H ASP A1099 -7.951 1.733 -31.748 1.00 28.20 H +ATOM 3357 HA ASP A1099 -5.569 0.376 -32.435 1.00 29.09 H +ATOM 3358 HB3 ASP A1099 -6.858 2.915 -33.531 1.00 31.01 H +ATOM 3359 HB2 ASP A1099 -7.165 1.304 -34.061 1.00 31.01 H +ATOM 3360 N SER A1100 -3.647 1.652 -31.489 1.00 30.26 N +ATOM 3361 CA SER A1100 -2.479 2.243 -30.836 1.00 30.30 C +ATOM 3362 C SER A1100 -1.982 3.548 -31.488 1.00 34.31 C +ATOM 3363 O SER A1100 -1.508 4.423 -30.764 1.00 34.07 O +ATOM 3364 CB SER A1100 -1.374 1.174 -30.714 1.00 35.14 C +ATOM 3365 OG SER A1100 -0.815 0.834 -31.968 1.00 49.21 O +ATOM 3366 H SER A1100 -3.503 0.740 -31.898 1.00 30.26 H +ATOM 3367 HA SER A1100 -2.789 2.491 -29.821 1.00 30.30 H +ATOM 3368 HB3 SER A1100 -1.763 0.273 -30.240 1.00 35.14 H +ATOM 3369 HB2 SER A1100 -0.571 1.541 -30.074 1.00 35.14 H +ATOM 3370 HG SER A1100 -0.132 0.172 -31.833 1.00 49.21 H +ATOM 3371 N SER A1101 -2.147 3.682 -32.817 1.00 31.40 N +ATOM 3372 CA SER A1101 -1.847 4.906 -33.565 1.00 31.93 C +ATOM 3373 C SER A1101 -2.856 6.044 -33.304 1.00 35.91 C +ATOM 3374 O SER A1101 -2.488 7.208 -33.459 1.00 36.89 O +ATOM 3375 CB SER A1101 -1.696 4.569 -35.065 1.00 36.50 C +ATOM 3376 OG SER A1101 -2.933 4.379 -35.727 1.00 42.36 O +ATOM 3377 H SER A1101 -2.551 2.919 -33.345 1.00 31.40 H +ATOM 3378 HA SER A1101 -0.872 5.256 -33.221 1.00 31.93 H +ATOM 3379 HB3 SER A1101 -1.077 3.681 -35.202 1.00 36.50 H +ATOM 3380 HB2 SER A1101 -1.179 5.386 -35.571 1.00 36.50 H +ATOM 3381 HG SER A1101 -3.301 3.523 -35.478 1.00 42.36 H +ATOM 3382 N GLN A1102 -4.087 5.691 -32.898 1.00 29.85 N +ATOM 3383 CA GLN A1102 -5.165 6.622 -32.564 0.61 28.09 C +ATOM 3384 C GLN A1102 -5.327 6.837 -31.047 1.00 29.55 C +ATOM 3385 O GLN A1102 -6.203 7.611 -30.667 1.00 27.73 O +ATOM 3386 CB GLN A1102 -6.487 6.126 -33.188 0.61 29.07 C +ATOM 3387 CG GLN A1102 -6.468 6.068 -34.727 0.61 37.94 C +ATOM 3388 CD GLN A1102 -7.858 5.791 -35.304 0.61 47.98 C +ATOM 3389 OE1 GLN A1102 -8.732 6.654 -35.260 0.61 45.96 O +ATOM 3390 NE2 GLN A1102 -8.071 4.595 -35.854 0.61 43.70 N +ATOM 3391 H GLN A1102 -4.306 4.710 -32.787 1.00 29.85 H +ATOM 3392 HA GLN A1102 -4.955 7.599 -32.993 0.61 28.09 H +ATOM 3393 HB3 GLN A1102 -7.295 6.791 -32.880 0.61 29.07 H +ATOM 3394 HB2 GLN A1102 -6.737 5.143 -32.787 0.61 29.07 H +ATOM 3395 HG3 GLN A1102 -5.758 5.318 -35.076 0.61 37.94 H +ATOM 3396 HG2 GLN A1102 -6.126 7.023 -35.128 0.61 37.94 H +ATOM 3397 HE22 GLN A1102 -8.974 4.369 -36.245 0.61 43.70 H +ATOM 3398 HE21 GLN A1102 -7.328 3.905 -35.887 0.61 43.70 H +ATOM 3399 N SER A1103 -4.518 6.171 -30.202 1.00 26.76 N +ATOM 3400 CA SER A1103 -4.648 6.194 -28.739 1.00 25.27 C +ATOM 3401 C SER A1103 -4.433 7.600 -28.120 1.00 28.60 C +ATOM 3402 O SER A1103 -3.688 8.389 -28.705 1.00 28.62 O +ATOM 3403 CB SER A1103 -3.712 5.128 -28.130 1.00 27.32 C +ATOM 3404 OG SER A1103 -2.350 5.513 -28.131 1.00 35.29 O +ATOM 3405 H SER A1103 -3.813 5.553 -30.579 1.00 26.76 H +ATOM 3406 HA SER A1103 -5.670 5.864 -28.566 1.00 25.27 H +ATOM 3407 HB3 SER A1103 -3.821 4.181 -28.657 1.00 27.32 H +ATOM 3408 HB2 SER A1103 -3.998 4.933 -27.097 1.00 27.32 H +ATOM 3409 HG SER A1103 -1.997 5.423 -29.023 1.00 35.29 H +ATOM 3410 N PRO A1104 -5.061 7.895 -26.952 1.00 25.17 N +ATOM 3411 CA PRO A1104 -4.928 9.211 -26.291 1.00 24.67 C +ATOM 3412 C PRO A1104 -3.499 9.730 -26.009 1.00 26.87 C +ATOM 3413 O PRO A1104 -3.267 10.899 -26.315 1.00 25.99 O +ATOM 3414 CB PRO A1104 -5.798 9.114 -25.024 1.00 26.01 C +ATOM 3415 CG PRO A1104 -6.779 7.993 -25.321 1.00 29.46 C +ATOM 3416 CD PRO A1104 -6.010 7.045 -26.228 1.00 25.85 C +ATOM 3417 HA PRO A1104 -5.406 9.919 -26.966 1.00 24.67 H +ATOM 3418 HB3 PRO A1104 -6.310 10.051 -24.801 1.00 26.01 H +ATOM 3419 HB2 PRO A1104 -5.209 8.866 -24.141 1.00 26.01 H +ATOM 3420 HG3 PRO A1104 -7.626 8.401 -25.874 1.00 29.46 H +ATOM 3421 HG2 PRO A1104 -7.167 7.504 -24.428 1.00 29.46 H +ATOM 3422 HD2 PRO A1104 -5.461 6.308 -25.641 1.00 25.85 H +ATOM 3423 HD3 PRO A1104 -6.715 6.516 -26.867 1.00 25.85 H +ATOM 3424 N PRO A1105 -2.545 8.888 -25.533 1.00 24.58 N +ATOM 3425 CA PRO A1105 -1.135 9.301 -25.392 1.00 24.76 C +ATOM 3426 C PRO A1105 -0.448 9.701 -26.706 1.00 29.78 C +ATOM 3427 O PRO A1105 0.227 10.725 -26.721 1.00 30.24 O +ATOM 3428 CB PRO A1105 -0.441 8.101 -24.723 1.00 25.88 C +ATOM 3429 CG PRO A1105 -1.565 7.346 -24.039 1.00 29.87 C +ATOM 3430 CD PRO A1105 -2.729 7.539 -24.998 1.00 25.57 C +ATOM 3431 HA PRO A1105 -1.112 10.152 -24.711 1.00 24.76 H +ATOM 3432 HB3 PRO A1105 0.337 8.404 -24.023 1.00 25.88 H +ATOM 3433 HB2 PRO A1105 0.022 7.450 -25.467 1.00 25.88 H +ATOM 3434 HG3 PRO A1105 -1.797 7.826 -23.087 1.00 29.87 H +ATOM 3435 HG2 PRO A1105 -1.331 6.300 -23.843 1.00 29.87 H +ATOM 3436 HD2 PRO A1105 -2.664 6.822 -25.815 1.00 25.57 H +ATOM 3437 HD3 PRO A1105 -3.674 7.384 -24.485 1.00 25.57 H +ATOM 3438 N THR A1106 -0.655 8.915 -27.778 1.00 26.99 N +ATOM 3439 CA THR A1106 -0.082 9.159 -29.105 1.00 27.47 C +ATOM 3440 C THR A1106 -0.556 10.486 -29.725 1.00 31.84 C +ATOM 3441 O THR A1106 0.285 11.272 -30.156 1.00 32.09 O +ATOM 3442 CB THR A1106 -0.412 8.001 -30.088 1.00 33.90 C +ATOM 3443 OG1 THR A1106 0.170 6.812 -29.592 1.00 35.61 O +ATOM 3444 CG2 THR A1106 0.078 8.195 -31.536 1.00 32.59 C +ATOM 3445 H THR A1106 -1.227 8.087 -27.693 1.00 26.99 H +ATOM 3446 HA THR A1106 1.002 9.216 -28.987 1.00 27.47 H +ATOM 3447 HB THR A1106 -1.489 7.834 -30.114 1.00 33.90 H +ATOM 3448 HG1 THR A1106 1.120 6.857 -29.724 1.00 35.61 H +ATOM 3449 HG21 THR A1106 -0.041 7.280 -32.115 1.00 32.59 H +ATOM 3450 HG22 THR A1106 -0.487 8.971 -32.053 1.00 32.59 H +ATOM 3451 HG23 THR A1106 1.132 8.471 -31.567 1.00 32.59 H +ATOM 3452 N LYS A1107 -1.878 10.725 -29.722 1.00 27.48 N +ATOM 3453 CA LYS A1107 -2.497 11.898 -30.339 1.00 28.03 C +ATOM 3454 C LYS A1107 -2.258 13.209 -29.570 1.00 32.41 C +ATOM 3455 O LYS A1107 -2.159 14.251 -30.216 1.00 32.90 O +ATOM 3456 CB LYS A1107 -4.000 11.628 -30.554 1.00 29.00 C +ATOM 3457 CG LYS A1107 -4.312 10.420 -31.464 1.00 40.91 C +ATOM 3458 CD LYS A1107 -3.769 10.491 -32.902 1.00 47.46 C +ATOM 3459 CE LYS A1107 -4.438 11.569 -33.767 1.00 56.00 C +ATOM 3460 NZ LYS A1107 -3.872 11.592 -35.127 1.00 65.65 N1+ +ATOM 3461 H LYS A1107 -2.508 10.041 -29.325 1.00 27.48 H +ATOM 3462 HA LYS A1107 -2.032 12.042 -31.315 1.00 28.03 H +ATOM 3463 HB3 LYS A1107 -4.482 12.518 -30.961 1.00 29.00 H +ATOM 3464 HB2 LYS A1107 -4.466 11.454 -29.584 1.00 29.00 H +ATOM 3465 HG3 LYS A1107 -5.390 10.282 -31.503 1.00 40.91 H +ATOM 3466 HG2 LYS A1107 -3.923 9.513 -31.005 1.00 40.91 H +ATOM 3467 HD3 LYS A1107 -3.915 9.522 -33.375 1.00 47.46 H +ATOM 3468 HD2 LYS A1107 -2.688 10.629 -32.885 1.00 47.46 H +ATOM 3469 HE3 LYS A1107 -4.311 12.555 -33.322 1.00 56.00 H +ATOM 3470 HE2 LYS A1107 -5.511 11.382 -33.836 1.00 56.00 H +ATOM 3471 HZ1 LYS A1107 -2.883 11.805 -35.063 1.00 65.65 H +ATOM 3472 HZ2 LYS A1107 -3.989 10.690 -35.564 1.00 65.65 H +ATOM 3473 HZ3 LYS A1107 -4.332 12.302 -35.678 1.00 65.65 H +ATOM 3474 N PHE A1108 -2.126 13.149 -28.232 1.00 27.91 N +ATOM 3475 CA PHE A1108 -1.750 14.306 -27.413 1.00 26.74 C +ATOM 3476 C PHE A1108 -0.247 14.636 -27.462 1.00 30.76 C +ATOM 3477 O PHE A1108 0.088 15.817 -27.413 1.00 31.53 O +ATOM 3478 CB PHE A1108 -2.260 14.152 -25.963 1.00 27.18 C +ATOM 3479 CG PHE A1108 -3.748 14.410 -25.747 1.00 27.38 C +ATOM 3480 CD1 PHE A1108 -4.338 15.620 -26.175 1.00 29.59 C +ATOM 3481 CD2 PHE A1108 -4.535 13.501 -25.006 1.00 28.32 C +ATOM 3482 CE1 PHE A1108 -5.676 15.880 -25.906 1.00 30.31 C +ATOM 3483 CE2 PHE A1108 -5.869 13.780 -24.743 1.00 29.39 C +ATOM 3484 CZ PHE A1108 -6.436 14.965 -25.191 1.00 28.52 C +ATOM 3485 H PHE A1108 -2.238 12.267 -27.750 1.00 27.91 H +ATOM 3486 HA PHE A1108 -2.236 15.184 -27.840 1.00 26.74 H +ATOM 3487 HB3 PHE A1108 -1.723 14.828 -25.296 1.00 27.18 H +ATOM 3488 HB2 PHE A1108 -2.018 13.146 -25.617 1.00 27.18 H +ATOM 3489 HD1 PHE A1108 -3.755 16.359 -26.705 1.00 29.59 H +ATOM 3490 HD2 PHE A1108 -4.109 12.585 -24.631 1.00 28.32 H +ATOM 3491 HE1 PHE A1108 -6.124 16.803 -26.244 1.00 30.31 H +ATOM 3492 HE2 PHE A1108 -6.467 13.076 -24.184 1.00 29.39 H +ATOM 3493 HZ PHE A1108 -7.475 15.177 -24.981 1.00 28.52 H +ATOM 3494 N LEU A1109 0.631 13.624 -27.601 1.00 27.77 N +ATOM 3495 CA LEU A1109 2.081 13.818 -27.752 1.00 28.51 C +ATOM 3496 C LEU A1109 2.498 14.277 -29.163 1.00 34.25 C +ATOM 3497 O LEU A1109 3.593 14.819 -29.298 1.00 34.88 O +ATOM 3498 CB LEU A1109 2.843 12.549 -27.313 1.00 28.11 C +ATOM 3499 CG LEU A1109 2.825 12.312 -25.783 1.00 32.10 C +ATOM 3500 CD1 LEU A1109 3.321 10.894 -25.429 1.00 30.45 C +ATOM 3501 CD2 LEU A1109 3.585 13.410 -25.007 1.00 36.17 C +ATOM 3502 H LEU A1109 0.302 12.667 -27.623 1.00 27.77 H +ATOM 3503 HA LEU A1109 2.379 14.630 -27.088 1.00 28.51 H +ATOM 3504 HB3 LEU A1109 3.884 12.603 -27.637 1.00 28.11 H +ATOM 3505 HB2 LEU A1109 2.420 11.690 -27.837 1.00 28.11 H +ATOM 3506 HG LEU A1109 1.787 12.362 -25.453 1.00 32.10 H +ATOM 3507 HD11 LEU A1109 2.577 10.365 -24.832 1.00 30.45 H +ATOM 3508 HD12 LEU A1109 3.502 10.290 -26.318 1.00 30.45 H +ATOM 3509 HD13 LEU A1109 4.250 10.899 -24.859 1.00 30.45 H +ATOM 3510 HD21 LEU A1109 4.237 13.010 -24.231 1.00 36.17 H +ATOM 3511 HD22 LEU A1109 4.208 14.015 -25.665 1.00 36.17 H +ATOM 3512 HD23 LEU A1109 2.885 14.084 -24.514 1.00 36.17 H +ATOM 3513 N GLU A1110 1.616 14.123 -30.168 1.00 32.96 N +ATOM 3514 CA GLU A1110 1.739 14.772 -31.479 1.00 35.44 C +ATOM 3515 C GLU A1110 1.522 16.296 -31.405 1.00 38.81 C +ATOM 3516 O GLU A1110 2.192 17.025 -32.134 1.00 38.69 O +ATOM 3517 CB GLU A1110 0.750 14.135 -32.476 1.00 36.99 C +ATOM 3518 CG GLU A1110 1.192 12.746 -32.992 1.00 47.30 C +ATOM 3519 CD GLU A1110 0.134 11.978 -33.804 1.00 70.21 C +ATOM 3520 OE1 GLU A1110 -0.946 12.542 -34.093 1.00 64.58 O +ATOM 3521 OE2 GLU A1110 0.425 10.808 -34.133 1.00 65.32 O1- +ATOM 3522 H GLU A1110 0.753 13.625 -29.999 1.00 32.96 H +ATOM 3523 HA GLU A1110 2.753 14.610 -31.851 1.00 35.44 H +ATOM 3524 HB3 GLU A1110 0.592 14.799 -33.328 1.00 36.99 H +ATOM 3525 HB2 GLU A1110 -0.218 14.044 -31.985 1.00 36.99 H +ATOM 3526 HG3 GLU A1110 1.516 12.123 -32.161 1.00 47.30 H +ATOM 3527 HG2 GLU A1110 2.074 12.871 -33.623 1.00 47.30 H +ATOM 3528 N LEU A1111 0.611 16.743 -30.521 1.00 35.92 N +ATOM 3529 CA LEU A1111 0.303 18.157 -30.284 1.00 37.14 C +ATOM 3530 C LEU A1111 1.353 18.842 -29.390 1.00 40.62 C +ATOM 3531 O LEU A1111 1.683 20.001 -29.637 1.00 41.55 O +ATOM 3532 CB LEU A1111 -1.100 18.286 -29.644 1.00 36.92 C +ATOM 3533 CG LEU A1111 -2.273 17.800 -30.526 1.00 41.87 C +ATOM 3534 CD1 LEU A1111 -3.578 17.699 -29.705 1.00 41.05 C +ATOM 3535 CD2 LEU A1111 -2.441 18.655 -31.800 1.00 44.81 C +ATOM 3536 H LEU A1111 0.101 16.078 -29.957 1.00 35.92 H +ATOM 3537 HA LEU A1111 0.303 18.678 -31.243 1.00 37.14 H +ATOM 3538 HB3 LEU A1111 -1.284 19.325 -29.367 1.00 36.92 H +ATOM 3539 HB2 LEU A1111 -1.107 17.730 -28.706 1.00 36.92 H +ATOM 3540 HG LEU A1111 -2.042 16.787 -30.853 1.00 41.87 H +ATOM 3541 HD11 LEU A1111 -3.994 16.692 -29.761 1.00 41.05 H +ATOM 3542 HD12 LEU A1111 -3.415 17.916 -28.649 1.00 41.05 H +ATOM 3543 HD13 LEU A1111 -4.350 18.389 -30.046 1.00 41.05 H +ATOM 3544 HD21 LEU A1111 -3.472 18.962 -31.972 1.00 44.81 H +ATOM 3545 HD22 LEU A1111 -1.844 19.567 -31.762 1.00 44.81 H +ATOM 3546 HD23 LEU A1111 -2.125 18.096 -32.681 1.00 44.81 H +ATOM 3547 N ILE A1112 1.842 18.123 -28.365 1.00 34.80 N +ATOM 3548 CA ILE A1112 2.766 18.631 -27.346 1.00 34.93 C +ATOM 3549 C ILE A1112 4.239 18.587 -27.796 1.00 40.11 C +ATOM 3550 O ILE A1112 4.997 19.487 -27.436 1.00 41.74 O +ATOM 3551 CB ILE A1112 2.615 17.815 -26.022 1.00 36.99 C +ATOM 3552 CG1 ILE A1112 1.228 18.054 -25.388 1.00 35.84 C +ATOM 3553 CG2 ILE A1112 3.708 18.043 -24.954 1.00 37.00 C +ATOM 3554 CD1 ILE A1112 0.808 16.954 -24.405 1.00 35.00 C +ATOM 3555 H ILE A1112 1.498 17.183 -28.219 1.00 34.80 H +ATOM 3556 HA ILE A1112 2.515 19.672 -27.134 1.00 34.93 H +ATOM 3557 HB ILE A1112 2.669 16.761 -26.295 1.00 36.99 H +ATOM 3558 HG13 ILE A1112 0.463 18.116 -26.161 1.00 35.84 H +ATOM 3559 HG12 ILE A1112 1.214 19.021 -24.886 1.00 35.84 H +ATOM 3560 HG21 ILE A1112 3.493 17.501 -24.034 1.00 37.00 H +ATOM 3561 HG22 ILE A1112 4.688 17.703 -25.282 1.00 37.00 H +ATOM 3562 HG23 ILE A1112 3.793 19.097 -24.703 1.00 37.00 H +ATOM 3563 HD11 ILE A1112 -0.276 16.927 -24.307 1.00 35.00 H +ATOM 3564 HD12 ILE A1112 1.129 15.966 -24.736 1.00 35.00 H +ATOM 3565 HD13 ILE A1112 1.229 17.129 -23.417 1.00 35.00 H +ATOM 3566 N GLY A1113 4.617 17.533 -28.538 1.00 36.74 N +ATOM 3567 CA GLY A1113 6.008 17.156 -28.789 1.00 38.59 C +ATOM 3568 C GLY A1113 6.471 16.166 -27.705 1.00 41.94 C +ATOM 3569 O GLY A1113 5.731 15.850 -26.773 1.00 39.30 O +ATOM 3570 H GLY A1113 3.920 16.853 -28.811 1.00 36.74 H +ATOM 3571 HA3 GLY A1113 6.666 18.027 -28.805 1.00 38.59 H +ATOM 3572 HA2 GLY A1113 6.071 16.679 -29.767 1.00 38.59 H +ATOM 3573 N ILE A1114 7.709 15.666 -27.843 1.00 41.30 N +ATOM 3574 CA ILE A1114 8.312 14.672 -26.942 1.00 41.02 C +ATOM 3575 C ILE A1114 9.614 15.169 -26.271 1.00 47.14 C +ATOM 3576 O ILE A1114 10.237 14.399 -25.539 1.00 48.03 O +ATOM 3577 CB ILE A1114 8.584 13.328 -27.683 1.00 43.24 C +ATOM 3578 CG1 ILE A1114 9.561 13.449 -28.880 1.00 44.89 C +ATOM 3579 CG2 ILE A1114 7.262 12.648 -28.090 1.00 42.60 C +ATOM 3580 CD1 ILE A1114 10.065 12.096 -29.404 1.00 50.07 C +ATOM 3581 H ILE A1114 8.272 15.944 -28.634 1.00 41.30 H +ATOM 3582 HA ILE A1114 7.638 14.455 -26.112 1.00 41.02 H +ATOM 3583 HB ILE A1114 9.048 12.650 -26.965 1.00 43.24 H +ATOM 3584 HG13 ILE A1114 10.432 14.045 -28.610 1.00 44.89 H +ATOM 3585 HG12 ILE A1114 9.076 13.988 -29.694 1.00 44.89 H +ATOM 3586 HG21 ILE A1114 7.430 11.643 -28.479 1.00 42.60 H +ATOM 3587 HG22 ILE A1114 6.590 12.552 -27.236 1.00 42.60 H +ATOM 3588 HG23 ILE A1114 6.736 13.215 -28.859 1.00 42.60 H +ATOM 3589 HD11 ILE A1114 10.959 12.228 -30.015 1.00 50.07 H +ATOM 3590 HD12 ILE A1114 10.321 11.421 -28.587 1.00 50.07 H +ATOM 3591 HD13 ILE A1114 9.313 11.607 -30.023 1.00 50.07 H +ATOM 3592 N ALA A1115 9.989 16.439 -26.500 1.00 42.26 N +ATOM 3593 CA ALA A1115 11.195 17.068 -25.962 1.00 43.31 C +ATOM 3594 C ALA A1115 10.831 18.402 -25.292 1.00 48.36 C +ATOM 3595 O ALA A1115 11.298 19.457 -25.721 1.00 49.43 O +ATOM 3596 CB ALA A1115 12.224 17.216 -27.097 1.00 45.24 C +ATOM 3597 H ALA A1115 9.413 17.027 -27.087 1.00 42.26 H +ATOM 3598 HA ALA A1115 11.641 16.446 -25.184 1.00 43.31 H +ATOM 3599 HB1 ALA A1115 13.146 17.676 -26.740 1.00 45.24 H +ATOM 3600 HB2 ALA A1115 12.487 16.242 -27.512 1.00 45.24 H +ATOM 3601 HB3 ALA A1115 11.838 17.828 -27.913 1.00 45.24 H +ATOM 3602 N GLN A1116 9.982 18.318 -24.254 1.00 44.35 N +ATOM 3603 CA GLN A1116 9.446 19.464 -23.510 1.00 44.30 C +ATOM 3604 C GLN A1116 9.922 19.492 -22.044 1.00 49.79 C +ATOM 3605 O GLN A1116 9.462 20.350 -21.290 1.00 49.85 O +ATOM 3606 CB GLN A1116 7.900 19.439 -23.588 1.00 44.27 C +ATOM 3607 CG GLN A1116 7.303 19.433 -25.014 1.00 53.29 C +ATOM 3608 CD GLN A1116 7.840 20.521 -25.949 1.00 72.09 C +ATOM 3609 OE1 GLN A1116 8.267 20.225 -27.063 1.00 65.48 O +ATOM 3610 NE2 GLN A1116 7.826 21.781 -25.511 1.00 65.05 N +ATOM 3611 H GLN A1116 9.653 17.409 -23.956 1.00 44.35 H +ATOM 3612 HA GLN A1116 9.805 20.398 -23.943 1.00 44.30 H +ATOM 3613 HB3 GLN A1116 7.497 20.301 -23.054 1.00 44.27 H +ATOM 3614 HB2 GLN A1116 7.522 18.568 -23.052 1.00 44.27 H +ATOM 3615 HG3 GLN A1116 6.221 19.530 -24.953 1.00 53.29 H +ATOM 3616 HG2 GLN A1116 7.485 18.463 -25.480 1.00 53.29 H +ATOM 3617 HE22 GLN A1116 8.175 22.521 -26.103 1.00 65.05 H +ATOM 3618 HE21 GLN A1116 7.469 22.004 -24.594 1.00 65.05 H +ATOM 3619 N GLY A1117 10.831 18.577 -21.659 1.00 46.41 N +ATOM 3620 CA GLY A1117 11.361 18.464 -20.301 1.00 44.66 C +ATOM 3621 C GLY A1117 10.271 17.937 -19.360 1.00 42.63 C +ATOM 3622 O GLY A1117 9.603 16.949 -19.668 1.00 37.23 O +ATOM 3623 H GLY A1117 11.162 17.905 -22.336 1.00 46.41 H +ATOM 3624 HA3 GLY A1117 11.740 19.430 -19.963 1.00 44.66 H +ATOM 3625 HA2 GLY A1117 12.199 17.767 -20.302 1.00 44.66 H +ATOM 3626 N GLN A1118 10.110 18.612 -18.211 1.00 39.82 N +ATOM 3627 CA GLN A1118 9.091 18.337 -17.193 1.00 38.37 C +ATOM 3628 C GLN A1118 7.692 18.895 -17.536 1.00 40.30 C +ATOM 3629 O GLN A1118 6.770 18.682 -16.750 1.00 41.07 O +ATOM 3630 CB GLN A1118 9.576 18.911 -15.842 1.00 41.27 C +ATOM 3631 CG GLN A1118 10.829 18.211 -15.282 1.00 52.25 C +ATOM 3632 CD GLN A1118 11.327 18.881 -14.000 1.00 66.80 C +ATOM 3633 OE1 GLN A1118 11.668 20.062 -14.007 1.00 64.29 O +ATOM 3634 NE2 GLN A1118 11.392 18.129 -12.900 1.00 50.92 N +ATOM 3635 H GLN A1118 10.696 19.418 -18.030 1.00 39.82 H +ATOM 3636 HA GLN A1118 8.987 17.257 -17.084 1.00 38.37 H +ATOM 3637 HB3 GLN A1118 8.783 18.826 -15.097 1.00 41.27 H +ATOM 3638 HB2 GLN A1118 9.761 19.980 -15.954 1.00 41.27 H +ATOM 3639 HG3 GLN A1118 11.642 18.246 -16.008 1.00 52.25 H +ATOM 3640 HG2 GLN A1118 10.618 17.156 -15.100 1.00 52.25 H +ATOM 3641 HE22 GLN A1118 11.726 18.530 -12.036 1.00 50.92 H +ATOM 3642 HE21 GLN A1118 11.110 17.160 -12.920 1.00 50.92 H +ATOM 3643 N MET A1119 7.551 19.616 -18.663 1.00 34.93 N +ATOM 3644 CA MET A1119 6.360 20.395 -19.015 1.00 34.58 C +ATOM 3645 C MET A1119 5.308 19.638 -19.851 1.00 34.58 C +ATOM 3646 O MET A1119 4.460 20.305 -20.440 1.00 34.71 O +ATOM 3647 CB MET A1119 6.782 21.709 -19.716 1.00 38.63 C +ATOM 3648 CG MET A1119 7.814 22.543 -18.945 1.00 44.95 C +ATOM 3649 SD MET A1119 8.155 24.143 -19.723 1.00 52.97 S +ATOM 3650 CE MET A1119 9.327 24.815 -18.517 1.00 51.70 C +ATOM 3651 H MET A1119 8.347 19.731 -19.276 1.00 34.93 H +ATOM 3652 HA MET A1119 5.856 20.686 -18.093 1.00 34.58 H +ATOM 3653 HB3 MET A1119 5.904 22.336 -19.879 1.00 38.63 H +ATOM 3654 HB2 MET A1119 7.173 21.487 -20.709 1.00 38.63 H +ATOM 3655 HG3 MET A1119 8.758 22.003 -18.860 1.00 44.95 H +ATOM 3656 HG2 MET A1119 7.459 22.724 -17.930 1.00 44.95 H +ATOM 3657 HE1 MET A1119 9.657 25.807 -18.826 1.00 51.70 H +ATOM 3658 HE2 MET A1119 8.860 24.897 -17.535 1.00 51.70 H +ATOM 3659 HE3 MET A1119 10.201 24.169 -18.434 1.00 51.70 H +ATOM 3660 N THR A1120 5.336 18.294 -19.903 1.00 29.62 N +ATOM 3661 CA THR A1120 4.363 17.497 -20.670 1.00 28.01 C +ATOM 3662 C THR A1120 2.905 17.673 -20.187 1.00 30.48 C +ATOM 3663 O THR A1120 2.028 17.901 -21.019 1.00 31.09 O +ATOM 3664 CB THR A1120 4.691 15.980 -20.660 1.00 32.05 C +ATOM 3665 OG1 THR A1120 6.025 15.785 -21.086 1.00 33.94 O +ATOM 3666 CG2 THR A1120 3.783 15.116 -21.560 1.00 34.10 C +ATOM 3667 H THR A1120 6.053 17.779 -19.411 1.00 29.62 H +ATOM 3668 HA THR A1120 4.411 17.844 -21.704 1.00 28.01 H +ATOM 3669 HB THR A1120 4.624 15.597 -19.641 1.00 32.05 H +ATOM 3670 HG1 THR A1120 6.069 15.932 -22.038 1.00 33.94 H +ATOM 3671 HG21 THR A1120 4.128 14.082 -21.588 1.00 34.10 H +ATOM 3672 HG22 THR A1120 2.752 15.096 -21.205 1.00 34.10 H +ATOM 3673 HG23 THR A1120 3.774 15.488 -22.585 1.00 34.10 H +ATOM 3674 N VAL A1121 2.686 17.612 -18.860 1.00 28.98 N +ATOM 3675 CA VAL A1121 1.380 17.810 -18.223 1.00 29.28 C +ATOM 3676 C VAL A1121 0.908 19.278 -18.255 1.00 34.54 C +ATOM 3677 O VAL A1121 -0.290 19.509 -18.419 1.00 33.68 O +ATOM 3678 CB VAL A1121 1.376 17.274 -16.760 1.00 33.58 C +ATOM 3679 CG1 VAL A1121 0.173 17.705 -15.891 1.00 33.26 C +ATOM 3680 CG2 VAL A1121 1.474 15.739 -16.759 1.00 32.88 C +ATOM 3681 H VAL A1121 3.458 17.417 -18.235 1.00 28.98 H +ATOM 3682 HA VAL A1121 0.651 17.227 -18.789 1.00 29.28 H +ATOM 3683 HB VAL A1121 2.272 17.645 -16.261 1.00 33.58 H +ATOM 3684 HG11 VAL A1121 0.165 17.181 -14.935 1.00 33.26 H +ATOM 3685 HG12 VAL A1121 0.191 18.770 -15.661 1.00 33.26 H +ATOM 3686 HG13 VAL A1121 -0.768 17.486 -16.396 1.00 33.26 H +ATOM 3687 HG21 VAL A1121 1.524 15.346 -15.744 1.00 32.88 H +ATOM 3688 HG22 VAL A1121 0.608 15.294 -17.250 1.00 32.88 H +ATOM 3689 HG23 VAL A1121 2.363 15.388 -17.284 1.00 32.88 H +ATOM 3690 N LEU A1122 1.847 20.236 -18.148 1.00 32.43 N +ATOM 3691 CA LEU A1122 1.598 21.673 -18.297 1.00 33.01 C +ATOM 3692 C LEU A1122 1.099 22.029 -19.707 1.00 36.61 C +ATOM 3693 O LEU A1122 0.150 22.796 -19.831 1.00 35.87 O +ATOM 3694 CB LEU A1122 2.884 22.451 -17.918 1.00 35.17 C +ATOM 3695 CG LEU A1122 2.849 23.988 -18.113 1.00 42.10 C +ATOM 3696 CD1 LEU A1122 1.722 24.660 -17.299 1.00 43.87 C +ATOM 3697 CD2 LEU A1122 4.234 24.610 -17.830 1.00 45.28 C +ATOM 3698 H LEU A1122 2.806 19.967 -17.976 1.00 32.43 H +ATOM 3699 HA LEU A1122 0.810 21.940 -17.590 1.00 33.01 H +ATOM 3700 HB3 LEU A1122 3.711 22.054 -18.507 1.00 35.17 H +ATOM 3701 HB2 LEU A1122 3.132 22.235 -16.878 1.00 35.17 H +ATOM 3702 HG LEU A1122 2.651 24.192 -19.166 1.00 42.10 H +ATOM 3703 HD11 LEU A1122 2.052 25.565 -16.789 1.00 43.87 H +ATOM 3704 HD12 LEU A1122 0.899 24.950 -17.953 1.00 43.87 H +ATOM 3705 HD13 LEU A1122 1.312 23.996 -16.538 1.00 43.87 H +ATOM 3706 HD21 LEU A1122 4.570 25.206 -18.680 1.00 45.28 H +ATOM 3707 HD22 LEU A1122 4.233 25.262 -16.957 1.00 45.28 H +ATOM 3708 HD23 LEU A1122 4.996 23.850 -17.653 1.00 45.28 H +ATOM 3709 N ARG A1123 1.731 21.443 -20.734 1.00 32.17 N +ATOM 3710 CA ARG A1123 1.421 21.686 -22.141 1.00 32.60 C +ATOM 3711 C ARG A1123 0.151 20.951 -22.609 1.00 33.95 C +ATOM 3712 O ARG A1123 -0.540 21.458 -23.492 1.00 32.13 O +ATOM 3713 CB ARG A1123 2.672 21.336 -22.961 1.00 37.04 C +ATOM 3714 CG ARG A1123 2.787 22.077 -24.308 1.00 59.77 C +ATOM 3715 CD ARG A1123 4.239 22.189 -24.819 1.00 74.58 C +ATOM 3716 NE ARG A1123 5.079 23.031 -23.939 1.00 91.08 N +ATOM 3717 CZ ARG A1123 5.246 24.366 -23.975 1.00107.84 C +ATOM 3718 NH1 ARG A1123 4.699 25.129 -24.932 1.00 95.16 N +ATOM 3719 NH2 ARG A1123 5.981 24.949 -23.019 1.00 96.44 N1+ +ATOM 3720 H ARG A1123 2.510 20.825 -20.549 1.00 32.17 H +ATOM 3721 HA ARG A1123 1.245 22.758 -22.236 1.00 32.60 H +ATOM 3722 HB3 ARG A1123 2.752 20.257 -23.093 1.00 37.04 H +ATOM 3723 HB2 ARG A1123 3.534 21.616 -22.360 1.00 37.04 H +ATOM 3724 HG3 ARG A1123 2.433 23.093 -24.130 1.00 59.77 H +ATOM 3725 HG2 ARG A1123 2.123 21.671 -25.072 1.00 59.77 H +ATOM 3726 HD3 ARG A1123 4.292 22.456 -25.875 1.00 74.58 H +ATOM 3727 HD2 ARG A1123 4.696 21.205 -24.744 1.00 74.58 H +ATOM 3728 HE ARG A1123 5.481 22.539 -23.154 1.00 91.08 H +ATOM 3729 HH12 ARG A1123 4.829 26.130 -24.932 1.00 95.16 H +ATOM 3730 HH11 ARG A1123 4.128 24.701 -25.646 1.00 95.16 H +ATOM 3731 HH22 ARG A1123 6.104 25.952 -23.010 1.00 96.44 H +ATOM 3732 HH21 ARG A1123 6.392 24.401 -22.277 1.00 96.44 H +ATOM 3733 N LEU A1124 -0.163 19.816 -21.955 1.00 29.63 N +ATOM 3734 CA LEU A1124 -1.446 19.118 -22.039 1.00 27.63 C +ATOM 3735 C LEU A1124 -2.583 19.955 -21.427 1.00 32.17 C +ATOM 3736 O LEU A1124 -3.643 20.041 -22.037 1.00 30.80 O +ATOM 3737 CB LEU A1124 -1.322 17.725 -21.380 1.00 26.83 C +ATOM 3738 CG LEU A1124 -2.600 16.852 -21.366 1.00 30.02 C +ATOM 3739 CD1 LEU A1124 -3.150 16.573 -22.783 1.00 28.94 C +ATOM 3740 CD2 LEU A1124 -2.354 15.557 -20.565 1.00 30.63 C +ATOM 3741 H LEU A1124 0.486 19.454 -21.270 1.00 29.63 H +ATOM 3742 HA LEU A1124 -1.672 18.973 -23.094 1.00 27.63 H +ATOM 3743 HB3 LEU A1124 -0.996 17.859 -20.350 1.00 26.83 H +ATOM 3744 HB2 LEU A1124 -0.524 17.166 -21.867 1.00 26.83 H +ATOM 3745 HG LEU A1124 -3.376 17.393 -20.825 1.00 30.02 H +ATOM 3746 HD11 LEU A1124 -3.515 15.553 -22.901 1.00 28.94 H +ATOM 3747 HD12 LEU A1124 -3.985 17.234 -23.014 1.00 28.94 H +ATOM 3748 HD13 LEU A1124 -2.398 16.733 -23.554 1.00 28.94 H +ATOM 3749 HD21 LEU A1124 -2.581 14.655 -21.130 1.00 30.63 H +ATOM 3750 HD22 LEU A1124 -1.320 15.467 -20.230 1.00 30.63 H +ATOM 3751 HD23 LEU A1124 -2.977 15.537 -19.672 1.00 30.63 H +ATOM 3752 N THR A1125 -2.341 20.590 -20.267 1.00 30.97 N +ATOM 3753 CA THR A1125 -3.293 21.503 -19.628 1.00 31.58 C +ATOM 3754 C THR A1125 -3.563 22.748 -20.495 1.00 35.29 C +ATOM 3755 O THR A1125 -4.727 23.088 -20.683 1.00 34.46 O +ATOM 3756 CB THR A1125 -2.815 21.967 -18.225 1.00 40.93 C +ATOM 3757 OG1 THR A1125 -2.653 20.835 -17.397 1.00 39.64 O +ATOM 3758 CG2 THR A1125 -3.752 22.944 -17.489 1.00 41.19 C +ATOM 3759 H THR A1125 -1.447 20.475 -19.810 1.00 30.97 H +ATOM 3760 HA THR A1125 -4.237 20.966 -19.507 1.00 31.58 H +ATOM 3761 HB THR A1125 -1.837 22.438 -18.306 1.00 40.93 H +ATOM 3762 HG1 THR A1125 -1.970 20.273 -17.779 1.00 39.64 H +ATOM 3763 HG21 THR A1125 -3.354 23.183 -16.503 1.00 41.19 H +ATOM 3764 HG22 THR A1125 -3.863 23.891 -18.017 1.00 41.19 H +ATOM 3765 HG23 THR A1125 -4.747 22.516 -17.355 1.00 41.19 H +ATOM 3766 N GLU A1126 -2.501 23.354 -21.055 1.00 33.17 N +ATOM 3767 CA GLU A1126 -2.566 24.520 -21.937 1.00 34.02 C +ATOM 3768 C GLU A1126 -3.390 24.304 -23.217 1.00 37.28 C +ATOM 3769 O GLU A1126 -4.219 25.161 -23.514 1.00 35.08 O +ATOM 3770 CB GLU A1126 -1.145 25.022 -22.260 1.00 36.83 C +ATOM 3771 CG GLU A1126 -0.478 25.766 -21.079 1.00 44.51 C +ATOM 3772 CD GLU A1126 1.013 26.106 -21.258 1.00 58.80 C +ATOM 3773 OE1 GLU A1126 1.542 26.769 -20.340 1.00 49.54 O +ATOM 3774 OE2 GLU A1126 1.614 25.715 -22.285 1.00 45.75 O1- +ATOM 3775 H GLU A1126 -1.571 23.011 -20.849 1.00 33.17 H +ATOM 3776 HA GLU A1126 -3.073 25.308 -21.376 1.00 34.02 H +ATOM 3777 HB3 GLU A1126 -1.164 25.684 -23.125 1.00 36.83 H +ATOM 3778 HB2 GLU A1126 -0.538 24.166 -22.553 1.00 36.83 H +ATOM 3779 HG3 GLU A1126 -0.586 25.189 -20.161 1.00 44.51 H +ATOM 3780 HG2 GLU A1126 -1.018 26.697 -20.904 1.00 44.51 H +ATOM 3781 N LEU A1127 -3.195 23.176 -23.930 1.00 34.11 N +ATOM 3782 CA LEU A1127 -3.971 22.859 -25.137 1.00 33.79 C +ATOM 3783 C LEU A1127 -5.452 22.557 -24.844 1.00 35.23 C +ATOM 3784 O LEU A1127 -6.301 22.939 -25.648 1.00 34.81 O +ATOM 3785 CB LEU A1127 -3.249 21.803 -26.014 1.00 33.69 C +ATOM 3786 CG LEU A1127 -3.258 20.319 -25.569 1.00 37.11 C +ATOM 3787 CD1 LEU A1127 -4.523 19.548 -25.994 1.00 35.27 C +ATOM 3788 CD2 LEU A1127 -2.011 19.576 -26.090 1.00 40.08 C +ATOM 3789 H LEU A1127 -2.497 22.503 -23.642 1.00 34.11 H +ATOM 3790 HA LEU A1127 -3.976 23.772 -25.737 1.00 33.79 H +ATOM 3791 HB3 LEU A1127 -2.214 22.134 -26.097 1.00 33.69 H +ATOM 3792 HB2 LEU A1127 -3.640 21.855 -27.029 1.00 33.69 H +ATOM 3793 HG LEU A1127 -3.207 20.304 -24.484 1.00 37.11 H +ATOM 3794 HD11 LEU A1127 -4.539 18.563 -25.527 1.00 35.27 H +ATOM 3795 HD12 LEU A1127 -5.448 20.040 -25.708 1.00 35.27 H +ATOM 3796 HD13 LEU A1127 -4.555 19.405 -27.074 1.00 35.27 H +ATOM 3797 HD21 LEU A1127 -2.255 18.606 -26.523 1.00 40.08 H +ATOM 3798 HD22 LEU A1127 -1.477 20.139 -26.856 1.00 40.08 H +ATOM 3799 HD23 LEU A1127 -1.309 19.395 -25.278 1.00 40.08 H +ATOM 3800 N LEU A1128 -5.743 21.935 -23.686 1.00 30.68 N +ATOM 3801 CA LEU A1128 -7.111 21.678 -23.226 1.00 29.82 C +ATOM 3802 C LEU A1128 -7.847 22.967 -22.795 1.00 37.95 C +ATOM 3803 O LEU A1128 -9.062 23.043 -22.974 1.00 37.53 O +ATOM 3804 CB LEU A1128 -7.117 20.628 -22.093 1.00 28.63 C +ATOM 3805 CG LEU A1128 -6.674 19.203 -22.508 1.00 31.65 C +ATOM 3806 CD1 LEU A1128 -6.485 18.311 -21.264 1.00 31.42 C +ATOM 3807 CD2 LEU A1128 -7.591 18.536 -23.546 1.00 31.56 C +ATOM 3808 H LEU A1128 -4.998 21.646 -23.067 1.00 30.68 H +ATOM 3809 HA LEU A1128 -7.653 21.266 -24.075 1.00 29.82 H +ATOM 3810 HB3 LEU A1128 -8.120 20.560 -21.670 1.00 28.63 H +ATOM 3811 HB2 LEU A1128 -6.477 20.990 -21.287 1.00 28.63 H +ATOM 3812 HG LEU A1128 -5.705 19.280 -22.993 1.00 31.65 H +ATOM 3813 HD11 LEU A1128 -5.690 17.585 -21.423 1.00 31.42 H +ATOM 3814 HD12 LEU A1128 -6.218 18.891 -20.380 1.00 31.42 H +ATOM 3815 HD13 LEU A1128 -7.389 17.754 -21.021 1.00 31.42 H +ATOM 3816 HD21 LEU A1128 -7.666 17.461 -23.387 1.00 31.56 H +ATOM 3817 HD22 LEU A1128 -8.598 18.949 -23.530 1.00 31.56 H +ATOM 3818 HD23 LEU A1128 -7.190 18.666 -24.551 1.00 31.56 H +ATOM 3819 N GLU A1129 -7.111 23.970 -22.287 1.00 37.30 N +ATOM 3820 CA GLU A1129 -7.635 25.303 -21.970 1.00 38.66 C +ATOM 3821 C GLU A1129 -7.913 26.163 -23.221 1.00 42.10 C +ATOM 3822 O GLU A1129 -8.814 26.998 -23.164 1.00 42.78 O +ATOM 3823 CB GLU A1129 -6.689 26.015 -20.977 1.00 41.41 C +ATOM 3824 CG GLU A1129 -6.651 25.380 -19.562 1.00 54.54 C +ATOM 3825 CD GLU A1129 -7.828 25.690 -18.623 1.00 90.90 C +ATOM 3826 OE1 GLU A1129 -8.701 26.512 -18.980 1.00 94.26 O +ATOM 3827 OE2 GLU A1129 -7.829 25.084 -17.528 1.00 91.13 O1- +ATOM 3828 H GLU A1129 -6.121 23.834 -22.132 1.00 37.30 H +ATOM 3829 HA GLU A1129 -8.598 25.171 -21.473 1.00 38.66 H +ATOM 3830 HB3 GLU A1129 -6.930 27.078 -20.910 1.00 41.41 H +ATOM 3831 HB2 GLU A1129 -5.677 25.987 -21.380 1.00 41.41 H +ATOM 3832 HG3 GLU A1129 -5.737 25.701 -19.061 1.00 54.54 H +ATOM 3833 HG2 GLU A1129 -6.588 24.297 -19.642 1.00 54.54 H +ATOM 3834 N ARG A1130 -7.197 25.913 -24.338 1.00 37.87 N +ATOM 3835 CA ARG A1130 -7.488 26.505 -25.654 1.00 37.84 C +ATOM 3836 C ARG A1130 -8.679 25.846 -26.380 1.00 41.63 C +ATOM 3837 O ARG A1130 -9.123 26.396 -27.388 1.00 42.60 O +ATOM 3838 CB ARG A1130 -6.245 26.462 -26.568 1.00 37.09 C +ATOM 3839 CG ARG A1130 -5.079 27.349 -26.098 1.00 43.14 C +ATOM 3840 CD ARG A1130 -3.989 27.550 -27.169 1.00 47.74 C +ATOM 3841 NE ARG A1130 -3.251 26.315 -27.492 1.00 51.85 N +ATOM 3842 CZ ARG A1130 -2.136 25.843 -26.909 1.00 60.61 C +ATOM 3843 NH1 ARG A1130 -1.551 26.467 -25.877 1.00 54.41 N +ATOM 3844 NH2 ARG A1130 -1.591 24.716 -27.381 1.00 41.74 N1+ +ATOM 3845 H ARG A1130 -6.457 25.226 -24.309 1.00 37.87 H +ATOM 3846 HA ARG A1130 -7.759 27.552 -25.510 1.00 37.84 H +ATOM 3847 HB3 ARG A1130 -6.529 26.801 -27.565 1.00 37.09 H +ATOM 3848 HB2 ARG A1130 -5.907 25.432 -26.692 1.00 37.09 H +ATOM 3849 HG3 ARG A1130 -4.631 26.862 -25.236 1.00 43.14 H +ATOM 3850 HG2 ARG A1130 -5.421 28.318 -25.734 1.00 43.14 H +ATOM 3851 HD3 ARG A1130 -3.337 28.392 -26.934 1.00 47.74 H +ATOM 3852 HD2 ARG A1130 -4.479 27.819 -28.105 1.00 47.74 H +ATOM 3853 HE ARG A1130 -3.654 25.755 -28.237 1.00 51.85 H +ATOM 3854 HH12 ARG A1130 -0.700 26.096 -25.473 1.00 54.41 H +ATOM 3855 HH11 ARG A1130 -1.958 27.309 -25.499 1.00 54.41 H +ATOM 3856 HH22 ARG A1130 -0.746 24.342 -26.971 1.00 41.74 H +ATOM 3857 HH21 ARG A1130 -2.025 24.233 -28.159 1.00 41.74 H +ATOM 3858 N GLY A1131 -9.182 24.706 -25.877 1.00 36.22 N +ATOM 3859 CA GLY A1131 -10.334 24.012 -26.448 1.00 35.40 C +ATOM 3860 C GLY A1131 -9.934 22.919 -27.454 1.00 37.10 C +ATOM 3861 O GLY A1131 -10.828 22.362 -28.092 1.00 36.00 O +ATOM 3862 H GLY A1131 -8.774 24.316 -25.039 1.00 36.22 H +ATOM 3863 HA3 GLY A1131 -11.019 24.712 -26.930 1.00 35.40 H +ATOM 3864 HA2 GLY A1131 -10.895 23.555 -25.634 1.00 35.40 H +ATOM 3865 N GLU A1132 -8.634 22.588 -27.593 1.00 32.13 N +ATOM 3866 CA GLU A1132 -8.152 21.484 -28.432 1.00 31.71 C +ATOM 3867 C GLU A1132 -8.485 20.127 -27.792 1.00 33.67 C +ATOM 3868 O GLU A1132 -8.215 19.932 -26.607 1.00 31.64 O +ATOM 3869 CB GLU A1132 -6.631 21.578 -28.673 1.00 33.82 C +ATOM 3870 CG GLU A1132 -6.147 22.930 -29.242 1.00 48.90 C +ATOM 3871 CD GLU A1132 -4.648 22.987 -29.588 1.00 65.96 C +ATOM 3872 OE1 GLU A1132 -4.020 21.920 -29.774 1.00 51.67 O +ATOM 3873 OE2 GLU A1132 -4.138 24.126 -29.661 1.00 68.15 O1- +ATOM 3874 H GLU A1132 -7.932 23.064 -27.043 1.00 32.13 H +ATOM 3875 HA GLU A1132 -8.650 21.555 -29.401 1.00 31.71 H +ATOM 3876 HB3 GLU A1132 -6.358 20.778 -29.363 1.00 33.82 H +ATOM 3877 HB2 GLU A1132 -6.092 21.366 -27.750 1.00 33.82 H +ATOM 3878 HG3 GLU A1132 -6.370 23.725 -28.528 1.00 48.90 H +ATOM 3879 HG2 GLU A1132 -6.708 23.164 -30.148 1.00 48.90 H +ATOM 3880 N ARG A1133 -9.057 19.223 -28.597 1.00 30.19 N +ATOM 3881 CA ARG A1133 -9.473 17.883 -28.189 1.00 28.71 C +ATOM 3882 C ARG A1133 -8.893 16.828 -29.135 1.00 31.32 C +ATOM 3883 O ARG A1133 -8.379 17.155 -30.206 1.00 31.52 O +ATOM 3884 CB ARG A1133 -11.020 17.801 -28.214 1.00 28.69 C +ATOM 3885 CG ARG A1133 -11.752 18.739 -27.243 1.00 29.69 C +ATOM 3886 CD ARG A1133 -11.467 18.447 -25.762 1.00 29.80 C +ATOM 3887 NE ARG A1133 -12.104 19.440 -24.888 1.00 30.88 N +ATOM 3888 CZ ARG A1133 -11.563 20.555 -24.375 1.00 38.38 C +ATOM 3889 NH1 ARG A1133 -10.304 20.910 -24.630 1.00 29.25 N +ATOM 3890 NH2 ARG A1133 -12.300 21.334 -23.580 1.00 30.33 N1+ +ATOM 3891 H ARG A1133 -9.206 19.449 -29.570 1.00 30.19 H +ATOM 3892 HA ARG A1133 -9.096 17.644 -27.194 1.00 28.71 H +ATOM 3893 HB3 ARG A1133 -11.338 16.783 -27.988 1.00 28.69 H +ATOM 3894 HB2 ARG A1133 -11.379 18.000 -29.226 1.00 28.69 H +ATOM 3895 HG3 ARG A1133 -12.811 18.534 -27.405 1.00 29.69 H +ATOM 3896 HG2 ARG A1133 -11.617 19.793 -27.488 1.00 29.69 H +ATOM 3897 HD3 ARG A1133 -10.416 18.278 -25.534 1.00 29.80 H +ATOM 3898 HD2 ARG A1133 -11.971 17.516 -25.507 1.00 29.80 H +ATOM 3899 HE ARG A1133 -13.080 19.267 -24.675 1.00 30.88 H +ATOM 3900 HH12 ARG A1133 -9.910 21.733 -24.190 1.00 29.25 H +ATOM 3901 HH11 ARG A1133 -9.729 20.358 -25.254 1.00 29.25 H +ATOM 3902 HH22 ARG A1133 -11.914 22.164 -23.147 1.00 30.33 H +ATOM 3903 HH21 ARG A1133 -13.242 21.051 -23.343 1.00 30.33 H +ATOM 3904 N LEU A1134 -9.066 15.559 -28.729 1.00 26.90 N +ATOM 3905 CA LEU A1134 -8.920 14.377 -29.578 1.00 26.48 C +ATOM 3906 C LEU A1134 -9.922 14.452 -30.755 1.00 31.07 C +ATOM 3907 O LEU A1134 -11.084 14.798 -30.519 1.00 29.22 O +ATOM 3908 CB LEU A1134 -9.227 13.131 -28.716 1.00 25.80 C +ATOM 3909 CG LEU A1134 -8.150 12.780 -27.669 1.00 28.43 C +ATOM 3910 CD1 LEU A1134 -8.687 11.804 -26.598 1.00 27.29 C +ATOM 3911 CD2 LEU A1134 -6.849 12.276 -28.328 1.00 31.24 C +ATOM 3912 H LEU A1134 -9.480 15.389 -27.824 1.00 26.90 H +ATOM 3913 HA LEU A1134 -7.887 14.366 -29.920 1.00 26.48 H +ATOM 3914 HB3 LEU A1134 -9.381 12.261 -29.356 1.00 25.80 H +ATOM 3915 HB2 LEU A1134 -10.176 13.294 -28.210 1.00 25.80 H +ATOM 3916 HG LEU A1134 -7.905 13.704 -27.146 1.00 28.43 H +ATOM 3917 HD11 LEU A1134 -8.685 12.274 -25.614 1.00 27.29 H +ATOM 3918 HD12 LEU A1134 -9.712 11.493 -26.801 1.00 27.29 H +ATOM 3919 HD13 LEU A1134 -8.090 10.896 -26.515 1.00 27.29 H +ATOM 3920 HD21 LEU A1134 -5.979 12.788 -27.916 1.00 31.24 H +ATOM 3921 HD22 LEU A1134 -6.702 11.207 -28.187 1.00 31.24 H +ATOM 3922 HD23 LEU A1134 -6.840 12.434 -29.405 1.00 31.24 H +ATOM 3923 N PRO A1135 -9.461 14.169 -31.996 1.00 29.27 N +ATOM 3924 CA PRO A1135 -10.301 14.292 -33.205 1.00 29.71 C +ATOM 3925 C PRO A1135 -11.454 13.274 -33.250 1.00 33.63 C +ATOM 3926 O PRO A1135 -11.470 12.330 -32.463 1.00 33.51 O +ATOM 3927 CB PRO A1135 -9.297 14.071 -34.350 1.00 32.38 C +ATOM 3928 CG PRO A1135 -8.239 13.155 -33.758 1.00 35.83 C +ATOM 3929 CD PRO A1135 -8.131 13.647 -32.322 1.00 30.45 C +ATOM 3930 HA PRO A1135 -10.724 15.296 -33.270 1.00 29.71 H +ATOM 3931 HB3 PRO A1135 -8.843 15.026 -34.619 1.00 32.38 H +ATOM 3932 HB2 PRO A1135 -9.741 13.657 -35.256 1.00 32.38 H +ATOM 3933 HG3 PRO A1135 -7.292 13.176 -34.297 1.00 35.83 H +ATOM 3934 HG2 PRO A1135 -8.608 12.128 -33.763 1.00 35.83 H +ATOM 3935 HD2 PRO A1135 -7.817 12.838 -31.661 1.00 30.45 H +ATOM 3936 HD3 PRO A1135 -7.405 14.459 -32.250 1.00 30.45 H +ATOM 3937 N ARG A1136 -12.403 13.485 -34.175 1.00 30.63 N +ATOM 3938 CA ARG A1136 -13.489 12.542 -34.449 1.00 30.68 C +ATOM 3939 C ARG A1136 -12.918 11.260 -35.101 1.00 36.51 C +ATOM 3940 O ARG A1136 -12.334 11.380 -36.180 1.00 36.37 O +ATOM 3941 CB ARG A1136 -14.520 13.239 -35.363 1.00 28.69 C +ATOM 3942 CG ARG A1136 -15.767 12.376 -35.663 1.00 33.51 C +ATOM 3943 CD ARG A1136 -16.813 13.052 -36.569 1.00 37.56 C +ATOM 3944 NE ARG A1136 -16.331 13.225 -37.953 1.00 52.22 N +ATOM 3945 CZ ARG A1136 -16.259 12.292 -38.924 1.00 71.16 C +ATOM 3946 NH1 ARG A1136 -15.719 12.622 -40.102 1.00 60.58 N +ATOM 3947 NH2 ARG A1136 -16.705 11.039 -38.758 1.00 53.25 N1+ +ATOM 3948 H ARG A1136 -12.337 14.282 -34.790 1.00 30.63 H +ATOM 3949 HA ARG A1136 -13.993 12.326 -33.513 1.00 30.68 H +ATOM 3950 HB3 ARG A1136 -14.041 13.534 -36.298 1.00 28.69 H +ATOM 3951 HB2 ARG A1136 -14.844 14.166 -34.889 1.00 28.69 H +ATOM 3952 HG3 ARG A1136 -16.235 11.998 -34.754 1.00 33.51 H +ATOM 3953 HG2 ARG A1136 -15.415 11.487 -36.185 1.00 33.51 H +ATOM 3954 HD3 ARG A1136 -16.962 14.070 -36.209 1.00 37.56 H +ATOM 3955 HD2 ARG A1136 -17.790 12.574 -36.506 1.00 37.56 H +ATOM 3956 HE ARG A1136 -15.958 14.141 -38.160 1.00 52.22 H +ATOM 3957 HH12 ARG A1136 -15.643 11.928 -40.833 1.00 60.58 H +ATOM 3958 HH11 ARG A1136 -15.369 13.555 -40.267 1.00 60.58 H +ATOM 3959 HH22 ARG A1136 -16.616 10.365 -39.509 1.00 53.25 H +ATOM 3960 HH21 ARG A1136 -17.156 10.764 -37.894 1.00 53.25 H +ATOM 3961 N PRO A1137 -13.090 10.072 -34.466 1.00 34.19 N +ATOM 3962 CA PRO A1137 -12.755 8.775 -35.097 1.00 34.79 C +ATOM 3963 C PRO A1137 -13.489 8.552 -36.430 1.00 39.69 C +ATOM 3964 O PRO A1137 -14.627 9.001 -36.574 1.00 37.63 O +ATOM 3965 CB PRO A1137 -13.184 7.726 -34.056 1.00 35.61 C +ATOM 3966 CG PRO A1137 -13.216 8.472 -32.737 1.00 38.50 C +ATOM 3967 CD PRO A1137 -13.669 9.865 -33.137 1.00 34.62 C +ATOM 3968 HA PRO A1137 -11.673 8.740 -35.241 1.00 34.79 H +ATOM 3969 HB3 PRO A1137 -12.515 6.866 -34.029 1.00 35.61 H +ATOM 3970 HB2 PRO A1137 -14.179 7.341 -34.276 1.00 35.61 H +ATOM 3971 HG3 PRO A1137 -12.203 8.527 -32.343 1.00 38.50 H +ATOM 3972 HG2 PRO A1137 -13.845 8.010 -31.977 1.00 38.50 H +ATOM 3973 HD2 PRO A1137 -14.756 9.915 -33.210 1.00 34.62 H +ATOM 3974 HD3 PRO A1137 -13.341 10.587 -32.392 1.00 34.62 H +ATOM 3975 N ASP A1138 -12.831 7.871 -37.382 1.00 39.28 N +ATOM 3976 CA ASP A1138 -13.412 7.551 -38.689 1.00 41.69 C +ATOM 3977 C ASP A1138 -14.671 6.672 -38.524 1.00 47.14 C +ATOM 3978 O ASP A1138 -14.596 5.641 -37.857 1.00 46.83 O +ATOM 3979 CB ASP A1138 -12.379 6.878 -39.627 1.00 45.59 C +ATOM 3980 CG ASP A1138 -12.841 6.659 -41.081 1.00 68.02 C +ATOM 3981 OD1 ASP A1138 -13.561 7.534 -41.617 1.00 70.17 O +ATOM 3982 OD2 ASP A1138 -12.370 5.669 -41.680 1.00 78.75 O1- +ATOM 3983 H ASP A1138 -11.901 7.518 -37.202 1.00 39.28 H +ATOM 3984 HA ASP A1138 -13.707 8.507 -39.129 1.00 41.69 H +ATOM 3985 HB3 ASP A1138 -12.061 5.928 -39.191 1.00 45.59 H +ATOM 3986 HB2 ASP A1138 -11.474 7.487 -39.657 1.00 45.59 H +ATOM 3987 N LYS A1139 -15.787 7.121 -39.122 1.00 45.46 N +ATOM 3988 CA LYS A1139 -17.125 6.513 -39.096 1.00 46.10 C +ATOM 3989 C LYS A1139 -17.896 6.707 -37.769 1.00 48.03 C +ATOM 3990 O LYS A1139 -18.998 6.171 -37.652 1.00 49.27 O +ATOM 3991 CB LYS A1139 -17.111 5.032 -39.572 1.00 50.14 C +ATOM 3992 CG LYS A1139 -16.473 4.800 -40.960 1.00 69.71 C +ATOM 3993 CD LYS A1139 -17.327 5.276 -42.154 1.00 83.93 C +ATOM 3994 CE LYS A1139 -18.387 4.261 -42.620 1.00 98.25 C +ATOM 3995 NZ LYS A1139 -17.787 3.120 -43.339 1.00107.70 N1+ +ATOM 3996 H LYS A1139 -15.721 7.971 -39.667 1.00 45.46 H +ATOM 3997 HA LYS A1139 -17.700 7.085 -39.823 1.00 46.10 H +ATOM 3998 HB3 LYS A1139 -18.125 4.631 -39.581 1.00 50.14 H +ATOM 3999 HB2 LYS A1139 -16.577 4.421 -38.844 1.00 50.14 H +ATOM 4000 HG3 LYS A1139 -16.242 3.740 -41.065 1.00 69.71 H +ATOM 4001 HG2 LYS A1139 -15.504 5.294 -41.008 1.00 69.71 H +ATOM 4002 HD3 LYS A1139 -16.668 5.542 -42.983 1.00 83.93 H +ATOM 4003 HD2 LYS A1139 -17.835 6.204 -41.894 1.00 83.93 H +ATOM 4004 HE3 LYS A1139 -19.086 4.750 -43.300 1.00 98.25 H +ATOM 4005 HE2 LYS A1139 -18.972 3.894 -41.776 1.00 98.25 H +ATOM 4006 HZ1 LYS A1139 -17.150 2.633 -42.725 1.00107.70 H +ATOM 4007 HZ2 LYS A1139 -18.514 2.488 -43.641 1.00107.70 H +ATOM 4008 HZ3 LYS A1139 -17.280 3.459 -44.144 1.00107.70 H +ATOM 4009 N CYS A1140 -17.360 7.506 -36.824 1.00 40.64 N +ATOM 4010 CA CYS A1140 -18.073 7.971 -35.628 1.00 37.44 C +ATOM 4011 C CYS A1140 -19.107 9.036 -36.059 1.00 40.28 C +ATOM 4012 O CYS A1140 -18.681 10.031 -36.649 1.00 40.75 O +ATOM 4013 CB CYS A1140 -17.092 8.570 -34.594 1.00 35.57 C +ATOM 4014 SG CYS A1140 -17.925 9.228 -33.115 1.00 37.88 S +ATOM 4015 H CYS A1140 -16.443 7.905 -36.975 1.00 40.64 H +ATOM 4016 HA CYS A1140 -18.529 7.103 -35.156 1.00 37.44 H +ATOM 4017 HB3 CYS A1140 -16.523 9.390 -35.028 1.00 35.57 H +ATOM 4018 HB2 CYS A1140 -16.379 7.811 -34.276 1.00 35.57 H +ATOM 4019 HG CYS A1140 -18.566 10.224 -33.737 1.00 37.88 H +ATOM 4020 N PRO A1141 -20.417 8.841 -35.769 1.00 34.69 N +ATOM 4021 CA PRO A1141 -21.453 9.864 -36.018 1.00 34.83 C +ATOM 4022 C PRO A1141 -21.139 11.231 -35.386 1.00 36.98 C +ATOM 4023 O PRO A1141 -20.591 11.277 -34.284 1.00 34.16 O +ATOM 4024 CB PRO A1141 -22.730 9.258 -35.415 1.00 36.57 C +ATOM 4025 CG PRO A1141 -22.492 7.760 -35.407 1.00 40.74 C +ATOM 4026 CD PRO A1141 -20.997 7.650 -35.152 1.00 36.09 C +ATOM 4027 HA PRO A1141 -21.564 9.961 -37.100 1.00 34.83 H +ATOM 4028 HB3 PRO A1141 -23.617 9.531 -35.987 1.00 36.57 H +ATOM 4029 HB2 PRO A1141 -22.882 9.605 -34.393 1.00 36.57 H +ATOM 4030 HG3 PRO A1141 -22.723 7.355 -36.393 1.00 40.74 H +ATOM 4031 HG2 PRO A1141 -23.096 7.225 -34.674 1.00 40.74 H +ATOM 4032 HD2 PRO A1141 -20.781 7.660 -34.082 1.00 36.09 H +ATOM 4033 HD3 PRO A1141 -20.615 6.725 -35.579 1.00 36.09 H +ATOM 4034 N ALA A1142 -21.474 12.311 -36.111 1.00 34.46 N +ATOM 4035 CA ALA A1142 -21.226 13.695 -35.699 1.00 34.01 C +ATOM 4036 C ALA A1142 -21.857 14.069 -34.348 1.00 35.94 C +ATOM 4037 O ALA A1142 -21.196 14.734 -33.555 1.00 33.77 O +ATOM 4038 CB ALA A1142 -21.703 14.649 -36.804 1.00 35.94 C +ATOM 4039 H ALA A1142 -21.912 12.188 -37.012 1.00 34.46 H +ATOM 4040 HA ALA A1142 -20.145 13.811 -35.599 1.00 34.01 H +ATOM 4041 HB1 ALA A1142 -21.520 15.689 -36.532 1.00 35.94 H +ATOM 4042 HB2 ALA A1142 -21.176 14.459 -37.740 1.00 35.94 H +ATOM 4043 HB3 ALA A1142 -22.771 14.539 -36.995 1.00 35.94 H +ATOM 4044 N GLU A1143 -23.088 13.595 -34.093 1.00 34.04 N +ATOM 4045 CA GLU A1143 -23.826 13.837 -32.852 1.00 34.34 C +ATOM 4046 C GLU A1143 -23.310 13.001 -31.661 1.00 35.13 C +ATOM 4047 O GLU A1143 -23.388 13.473 -30.527 1.00 31.94 O +ATOM 4048 CB GLU A1143 -25.328 13.641 -33.137 1.00 37.10 C +ATOM 4049 CG GLU A1143 -26.262 14.065 -31.981 1.00 51.53 C +ATOM 4050 CD GLU A1143 -27.757 14.104 -32.344 1.00 70.35 C +ATOM 4051 OE1 GLU A1143 -28.164 13.416 -33.308 1.00 77.38 O +ATOM 4052 OE2 GLU A1143 -28.485 14.832 -31.633 1.00 51.45 O1- +ATOM 4053 H GLU A1143 -23.565 13.046 -34.794 1.00 34.04 H +ATOM 4054 HA GLU A1143 -23.684 14.887 -32.589 1.00 34.34 H +ATOM 4055 HB3 GLU A1143 -25.512 12.595 -33.389 1.00 37.10 H +ATOM 4056 HB2 GLU A1143 -25.589 14.215 -34.028 1.00 37.10 H +ATOM 4057 HG3 GLU A1143 -25.961 15.052 -31.624 1.00 51.53 H +ATOM 4058 HG2 GLU A1143 -26.144 13.384 -31.137 1.00 51.53 H +ATOM 4059 N VAL A1144 -22.737 11.812 -31.934 1.00 32.23 N +ATOM 4060 CA VAL A1144 -22.015 10.995 -30.949 1.00 30.46 C +ATOM 4061 C VAL A1144 -20.657 11.629 -30.571 1.00 31.37 C +ATOM 4062 O VAL A1144 -20.254 11.523 -29.412 1.00 28.93 O +ATOM 4063 CB VAL A1144 -21.803 9.533 -31.453 1.00 34.90 C +ATOM 4064 CG1 VAL A1144 -20.854 8.663 -30.597 1.00 34.06 C +ATOM 4065 CG2 VAL A1144 -23.153 8.806 -31.595 1.00 35.48 C +ATOM 4066 H VAL A1144 -22.694 11.492 -32.890 1.00 32.23 H +ATOM 4067 HA VAL A1144 -22.619 10.953 -30.041 1.00 30.46 H +ATOM 4068 HB VAL A1144 -21.363 9.579 -32.449 1.00 34.90 H +ATOM 4069 HG11 VAL A1144 -20.832 7.635 -30.960 1.00 34.06 H +ATOM 4070 HG12 VAL A1144 -19.825 9.021 -30.626 1.00 34.06 H +ATOM 4071 HG13 VAL A1144 -21.172 8.637 -29.555 1.00 34.06 H +ATOM 4072 HG21 VAL A1144 -23.024 7.801 -31.997 1.00 35.48 H +ATOM 4073 HG22 VAL A1144 -23.651 8.715 -30.630 1.00 35.48 H +ATOM 4074 HG23 VAL A1144 -23.833 9.335 -32.263 1.00 35.48 H +ATOM 4075 N TYR A1145 -20.011 12.324 -31.527 1.00 28.72 N +ATOM 4076 CA TYR A1145 -18.811 13.128 -31.294 1.00 28.17 C +ATOM 4077 C TYR A1145 -19.098 14.406 -30.480 1.00 32.85 C +ATOM 4078 O TYR A1145 -18.252 14.792 -29.676 1.00 32.29 O +ATOM 4079 CB TYR A1145 -18.105 13.433 -32.635 1.00 29.44 C +ATOM 4080 CG TYR A1145 -16.803 14.203 -32.490 1.00 31.74 C +ATOM 4081 CD1 TYR A1145 -15.715 13.593 -31.838 1.00 33.16 C +ATOM 4082 CD2 TYR A1145 -16.678 15.527 -32.960 1.00 33.69 C +ATOM 4083 CE1 TYR A1145 -14.525 14.307 -31.605 1.00 33.08 C +ATOM 4084 CE2 TYR A1145 -15.473 16.232 -32.762 1.00 34.55 C +ATOM 4085 CZ TYR A1145 -14.402 15.629 -32.072 1.00 36.66 C +ATOM 4086 OH TYR A1145 -13.246 16.322 -31.859 1.00 35.20 O +ATOM 4087 H TYR A1145 -20.395 12.351 -32.462 1.00 28.72 H +ATOM 4088 HA TYR A1145 -18.130 12.515 -30.701 1.00 28.17 H +ATOM 4089 HB3 TYR A1145 -18.769 13.983 -33.300 1.00 29.44 H +ATOM 4090 HB2 TYR A1145 -17.886 12.495 -33.145 1.00 29.44 H +ATOM 4091 HD1 TYR A1145 -15.805 12.568 -31.518 1.00 33.16 H +ATOM 4092 HD2 TYR A1145 -17.504 16.007 -33.463 1.00 33.69 H +ATOM 4093 HE1 TYR A1145 -13.705 13.829 -31.089 1.00 33.08 H +ATOM 4094 HE2 TYR A1145 -15.379 17.245 -33.125 1.00 34.55 H +ATOM 4095 HH TYR A1145 -12.579 15.810 -31.389 1.00 35.20 H +ATOM 4096 N HIS A1146 -20.285 15.014 -30.664 1.00 31.34 N +ATOM 4097 CA HIS A1146 -20.745 16.171 -29.888 1.00 31.80 C +ATOM 4098 C HIS A1146 -21.118 15.816 -28.439 1.00 32.90 C +ATOM 4099 O HIS A1146 -20.906 16.649 -27.560 1.00 31.97 O +ATOM 4100 CB HIS A1146 -21.912 16.882 -30.602 1.00 33.81 C +ATOM 4101 CG HIS A1146 -21.607 17.404 -31.987 1.00 37.86 C +ATOM 4102 ND1 HIS A1146 -22.587 17.500 -32.980 1.00 40.76 N +ATOM 4103 CD2 HIS A1146 -20.407 17.852 -32.505 1.00 39.65 C +ATOM 4104 CE1 HIS A1146 -21.953 17.977 -34.043 1.00 40.91 C +ATOM 4105 NE2 HIS A1146 -20.658 18.204 -33.819 1.00 40.63 N +ATOM 4106 H HIS A1146 -20.926 14.656 -31.360 1.00 31.34 H +ATOM 4107 HA HIS A1146 -19.916 16.879 -29.830 1.00 31.80 H +ATOM 4108 HB3 HIS A1146 -22.249 17.730 -30.004 1.00 33.81 H +ATOM 4109 HB2 HIS A1146 -22.764 16.206 -30.675 1.00 33.81 H +ATOM 4110 HD2 HIS A1146 -19.426 17.934 -32.062 1.00 39.65 H +ATOM 4111 HE1 HIS A1146 -22.437 18.162 -34.990 1.00 40.91 H +ATOM 4112 HE2 HIS A1146 -19.991 18.567 -34.485 1.00 40.63 H +ATOM 4113 N LEU A1147 -21.600 14.581 -28.204 1.00 29.07 N +ATOM 4114 CA LEU A1147 -21.774 13.987 -26.874 1.00 28.56 C +ATOM 4115 C LEU A1147 -20.424 13.781 -26.162 1.00 31.25 C +ATOM 4116 O LEU A1147 -20.339 14.007 -24.956 1.00 29.28 O +ATOM 4117 CB LEU A1147 -22.608 12.686 -27.012 1.00 29.23 C +ATOM 4118 CG LEU A1147 -22.821 11.839 -25.727 1.00 34.50 C +ATOM 4119 CD1 LEU A1147 -24.102 10.991 -25.829 1.00 34.68 C +ATOM 4120 CD2 LEU A1147 -21.617 10.939 -25.363 1.00 36.84 C +ATOM 4121 H LEU A1147 -21.785 13.969 -28.987 1.00 29.07 H +ATOM 4122 HA LEU A1147 -22.354 14.689 -26.271 1.00 28.56 H +ATOM 4123 HB3 LEU A1147 -22.193 12.047 -27.789 1.00 29.23 H +ATOM 4124 HB2 LEU A1147 -23.580 12.997 -27.397 1.00 29.23 H +ATOM 4125 HG LEU A1147 -22.982 12.537 -24.905 1.00 34.50 H +ATOM 4126 HD11 LEU A1147 -24.535 10.835 -24.840 1.00 34.68 H +ATOM 4127 HD12 LEU A1147 -24.865 11.464 -26.446 1.00 34.68 H +ATOM 4128 HD13 LEU A1147 -23.907 10.011 -26.263 1.00 34.68 H +ATOM 4129 HD21 LEU A1147 -21.910 9.906 -25.171 1.00 36.84 H +ATOM 4130 HD22 LEU A1147 -20.869 10.914 -26.155 1.00 36.84 H +ATOM 4131 HD23 LEU A1147 -21.126 11.296 -24.458 1.00 36.84 H +ATOM 4132 N MET A1148 -19.398 13.382 -26.931 1.00 29.35 N +ATOM 4133 CA MET A1148 -18.023 13.178 -26.481 1.00 30.67 C +ATOM 4134 C MET A1148 -17.324 14.499 -26.106 1.00 31.09 C +ATOM 4135 O MET A1148 -16.609 14.527 -25.108 1.00 28.70 O +ATOM 4136 CB MET A1148 -17.263 12.408 -27.584 1.00 34.60 C +ATOM 4137 CG MET A1148 -16.422 11.229 -27.075 1.00 40.60 C +ATOM 4138 SD MET A1148 -16.088 9.986 -28.353 1.00 46.94 S +ATOM 4139 CE MET A1148 -14.956 10.907 -29.417 1.00 42.17 C +ATOM 4140 H MET A1148 -19.568 13.205 -27.912 1.00 29.35 H +ATOM 4141 HA MET A1148 -18.079 12.561 -25.582 1.00 30.67 H +ATOM 4142 HB3 MET A1148 -16.621 13.093 -28.141 1.00 34.60 H +ATOM 4143 HB2 MET A1148 -17.962 12.020 -28.323 1.00 34.60 H +ATOM 4144 HG3 MET A1148 -16.944 10.714 -26.269 1.00 40.60 H +ATOM 4145 HG2 MET A1148 -15.481 11.587 -26.658 1.00 40.60 H +ATOM 4146 HE1 MET A1148 -14.845 10.406 -30.378 1.00 42.17 H +ATOM 4147 HE2 MET A1148 -15.325 11.915 -29.578 1.00 42.17 H +ATOM 4148 HE3 MET A1148 -13.979 10.989 -28.953 1.00 42.17 H +ATOM 4149 N LYS A1149 -17.582 15.573 -26.876 1.00 27.88 N +ATOM 4150 CA LYS A1149 -17.130 16.935 -26.580 1.00 27.39 C +ATOM 4151 C LYS A1149 -17.905 17.607 -25.433 1.00 30.73 C +ATOM 4152 O LYS A1149 -17.326 18.465 -24.768 1.00 30.19 O +ATOM 4153 CB LYS A1149 -17.162 17.805 -27.853 1.00 30.13 C +ATOM 4154 CG LYS A1149 -16.053 17.452 -28.862 1.00 40.57 C +ATOM 4155 CD LYS A1149 -15.841 18.515 -29.953 1.00 49.92 C +ATOM 4156 CE LYS A1149 -15.134 19.786 -29.445 1.00 55.31 C +ATOM 4157 NZ LYS A1149 -14.832 20.722 -30.541 1.00 61.18 N1+ +ATOM 4158 H LYS A1149 -18.155 15.461 -27.702 1.00 27.88 H +ATOM 4159 HA LYS A1149 -16.093 16.870 -26.251 1.00 27.39 H +ATOM 4160 HB3 LYS A1149 -17.030 18.845 -27.556 1.00 30.13 H +ATOM 4161 HB2 LYS A1149 -18.142 17.757 -28.328 1.00 30.13 H +ATOM 4162 HG3 LYS A1149 -16.291 16.501 -29.338 1.00 40.57 H +ATOM 4163 HG2 LYS A1149 -15.109 17.292 -28.343 1.00 40.57 H +ATOM 4164 HD3 LYS A1149 -16.806 18.775 -30.392 1.00 49.92 H +ATOM 4165 HD2 LYS A1149 -15.252 18.074 -30.755 1.00 49.92 H +ATOM 4166 HE3 LYS A1149 -14.195 19.523 -28.961 1.00 55.31 H +ATOM 4167 HE2 LYS A1149 -15.743 20.306 -28.706 1.00 55.31 H +ATOM 4168 HZ1 LYS A1149 -14.350 21.529 -30.170 1.00 61.18 H +ATOM 4169 HZ2 LYS A1149 -14.244 20.266 -31.224 1.00 61.18 H +ATOM 4170 HZ3 LYS A1149 -15.692 21.018 -30.980 1.00 61.18 H +ATOM 4171 N ASN A1150 -19.163 17.196 -25.190 1.00 27.52 N +ATOM 4172 CA ASN A1150 -19.949 17.609 -24.024 1.00 27.53 C +ATOM 4173 C ASN A1150 -19.480 16.886 -22.743 1.00 29.61 C +ATOM 4174 O ASN A1150 -19.524 17.482 -21.669 1.00 29.79 O +ATOM 4175 CB ASN A1150 -21.455 17.407 -24.311 1.00 28.97 C +ATOM 4176 CG ASN A1150 -22.392 17.990 -23.243 1.00 41.34 C +ATOM 4177 OD1 ASN A1150 -23.281 17.293 -22.759 1.00 34.75 O +ATOM 4178 ND2 ASN A1150 -22.208 19.260 -22.873 1.00 35.14 N +ATOM 4179 H ASN A1150 -19.595 16.518 -25.803 1.00 27.52 H +ATOM 4180 HA ASN A1150 -19.776 18.674 -23.872 1.00 27.53 H +ATOM 4181 HB3 ASN A1150 -21.676 16.347 -24.441 1.00 28.97 H +ATOM 4182 HB2 ASN A1150 -21.712 17.892 -25.254 1.00 28.97 H +ATOM 4183 HD22 ASN A1150 -22.797 19.667 -22.161 1.00 35.14 H +ATOM 4184 HD21 ASN A1150 -21.474 19.824 -23.284 1.00 35.14 H +ATOM 4185 N CYS A1151 -18.962 15.654 -22.885 1.00 24.02 N +ATOM 4186 CA CYS A1151 -18.211 14.952 -21.843 1.00 24.87 C +ATOM 4187 C CYS A1151 -16.829 15.586 -21.591 1.00 28.35 C +ATOM 4188 O CYS A1151 -16.266 15.336 -20.531 1.00 26.56 O +ATOM 4189 CB CYS A1151 -18.053 13.451 -22.154 1.00 25.12 C +ATOM 4190 SG CYS A1151 -19.653 12.615 -22.009 1.00 29.56 S +ATOM 4191 H CYS A1151 -18.988 15.208 -23.792 1.00 24.02 H +ATOM 4192 HA CYS A1151 -18.766 15.045 -20.909 1.00 24.87 H +ATOM 4193 HB3 CYS A1151 -17.363 12.975 -21.458 1.00 25.12 H +ATOM 4194 HB2 CYS A1151 -17.655 13.284 -23.153 1.00 25.12 H +ATOM 4195 HG CYS A1151 -20.206 13.197 -23.079 1.00 29.56 H +ATOM 4196 N TRP A1152 -16.324 16.405 -22.531 1.00 24.56 N +ATOM 4197 CA TRP A1152 -15.055 17.120 -22.426 1.00 24.31 C +ATOM 4198 C TRP A1152 -15.242 18.648 -22.343 1.00 28.86 C +ATOM 4199 O TRP A1152 -14.438 19.367 -22.931 1.00 29.11 O +ATOM 4200 CB TRP A1152 -14.133 16.771 -23.615 1.00 23.52 C +ATOM 4201 CG TRP A1152 -13.751 15.354 -23.892 1.00 23.91 C +ATOM 4202 CD1 TRP A1152 -13.461 14.406 -22.974 1.00 26.64 C +ATOM 4203 CD2 TRP A1152 -13.455 14.762 -25.193 1.00 24.07 C +ATOM 4204 NE1 TRP A1152 -13.022 13.270 -23.619 1.00 25.72 N +ATOM 4205 CE2 TRP A1152 -12.998 13.427 -24.990 1.00 26.84 C +ATOM 4206 CE3 TRP A1152 -13.518 15.223 -26.530 1.00 25.78 C +ATOM 4207 CZ2 TRP A1152 -12.627 12.593 -26.059 1.00 25.92 C +ATOM 4208 CZ3 TRP A1152 -13.164 14.392 -27.611 1.00 27.26 C +ATOM 4209 CH2 TRP A1152 -12.719 13.078 -27.375 1.00 27.17 C +ATOM 4210 H TRP A1152 -16.854 16.570 -23.375 1.00 24.56 H +ATOM 4211 HA TRP A1152 -14.544 16.820 -21.513 1.00 24.31 H +ATOM 4212 HB3 TRP A1152 -13.179 17.274 -23.470 1.00 23.52 H +ATOM 4213 HB2 TRP A1152 -14.561 17.173 -24.533 1.00 23.52 H +ATOM 4214 HD1 TRP A1152 -13.541 14.539 -21.905 1.00 26.64 H +ATOM 4215 HE1 TRP A1152 -12.742 12.439 -23.115 1.00 25.72 H +ATOM 4216 HE3 TRP A1152 -13.847 16.232 -26.724 1.00 25.78 H +ATOM 4217 HZ2 TRP A1152 -12.271 11.592 -25.875 1.00 25.92 H +ATOM 4218 HZ3 TRP A1152 -13.224 14.768 -28.622 1.00 27.26 H +ATOM 4219 HH2 TRP A1152 -12.429 12.450 -28.204 1.00 27.17 H +ATOM 4220 N GLU A1153 -16.246 19.168 -21.617 1.00 25.75 N +ATOM 4221 CA GLU A1153 -16.296 20.609 -21.312 1.00 26.82 C +ATOM 4222 C GLU A1153 -15.182 20.967 -20.316 1.00 30.62 C +ATOM 4223 O GLU A1153 -14.998 20.223 -19.354 1.00 26.79 O +ATOM 4224 CB GLU A1153 -17.677 21.013 -20.754 1.00 28.38 C +ATOM 4225 CG GLU A1153 -18.851 20.778 -21.729 1.00 35.13 C +ATOM 4226 CD GLU A1153 -19.019 21.791 -22.872 1.00 54.88 C +ATOM 4227 OE1 GLU A1153 -18.289 22.809 -22.904 1.00 51.30 O +ATOM 4228 OE2 GLU A1153 -19.904 21.522 -23.714 1.00 50.04 O1- +ATOM 4229 H GLU A1153 -16.923 18.572 -21.163 1.00 25.75 H +ATOM 4230 HA GLU A1153 -16.127 21.169 -22.234 1.00 26.82 H +ATOM 4231 HB3 GLU A1153 -17.654 22.057 -20.439 1.00 28.38 H +ATOM 4232 HB2 GLU A1153 -17.877 20.469 -19.835 1.00 28.38 H +ATOM 4233 HG3 GLU A1153 -19.783 20.752 -21.166 1.00 35.13 H +ATOM 4234 HG2 GLU A1153 -18.747 19.794 -22.176 1.00 35.13 H +ATOM 4235 N THR A1154 -14.461 22.078 -20.558 1.00 30.88 N +ATOM 4236 CA THR A1154 -13.407 22.588 -19.666 1.00 31.88 C +ATOM 4237 C THR A1154 -13.958 22.921 -18.266 1.00 35.93 C +ATOM 4238 O THR A1154 -13.336 22.557 -17.269 1.00 35.75 O +ATOM 4239 CB THR A1154 -12.729 23.871 -20.227 1.00 43.66 C +ATOM 4240 OG1 THR A1154 -12.128 23.591 -21.474 1.00 44.97 O +ATOM 4241 CG2 THR A1154 -11.644 24.510 -19.337 1.00 43.44 C +ATOM 4242 H THR A1154 -14.677 22.654 -21.360 1.00 30.88 H +ATOM 4243 HA THR A1154 -12.650 21.808 -19.559 1.00 31.88 H +ATOM 4244 HB THR A1154 -13.497 24.624 -20.416 1.00 43.66 H +ATOM 4245 HG1 THR A1154 -11.564 24.333 -21.708 1.00 44.97 H +ATOM 4246 HG21 THR A1154 -11.164 25.344 -19.848 1.00 43.44 H +ATOM 4247 HG22 THR A1154 -12.053 24.908 -18.408 1.00 43.44 H +ATOM 4248 HG23 THR A1154 -10.866 23.792 -19.078 1.00 43.44 H +ATOM 4249 N GLU A1155 -15.151 23.538 -18.239 1.00 34.13 N +ATOM 4250 CA GLU A1155 -15.947 23.780 -17.043 1.00 35.75 C +ATOM 4251 C GLU A1155 -16.609 22.461 -16.603 1.00 37.89 C +ATOM 4252 O GLU A1155 -17.338 21.854 -17.390 1.00 35.58 O +ATOM 4253 CB GLU A1155 -16.986 24.869 -17.390 1.00 38.82 C +ATOM 4254 CG GLU A1155 -17.759 25.463 -16.192 1.00 56.26 C +ATOM 4255 CD GLU A1155 -17.027 26.559 -15.396 1.00 89.36 C +ATOM 4256 OE1 GLU A1155 -15.794 26.714 -15.553 1.00 94.02 O +ATOM 4257 OE2 GLU A1155 -17.732 27.243 -14.623 1.00 89.74 O1- +ATOM 4258 H GLU A1155 -15.595 23.783 -19.114 1.00 34.13 H +ATOM 4259 HA GLU A1155 -15.285 24.141 -16.255 1.00 35.75 H +ATOM 4260 HB3 GLU A1155 -17.714 24.442 -18.079 1.00 38.82 H +ATOM 4261 HB2 GLU A1155 -16.513 25.671 -17.959 1.00 38.82 H +ATOM 4262 HG3 GLU A1155 -18.060 24.672 -15.505 1.00 56.26 H +ATOM 4263 HG2 GLU A1155 -18.686 25.895 -16.569 1.00 56.26 H +ATOM 4264 N ALA A1156 -16.323 22.039 -15.361 1.00 35.19 N +ATOM 4265 CA ALA A1156 -16.768 20.764 -14.791 1.00 35.22 C +ATOM 4266 C ALA A1156 -18.290 20.628 -14.624 1.00 38.77 C +ATOM 4267 O ALA A1156 -18.808 19.521 -14.768 1.00 37.90 O +ATOM 4268 CB ALA A1156 -16.050 20.537 -13.452 1.00 36.33 C +ATOM 4269 H ALA A1156 -15.714 22.596 -14.779 1.00 35.19 H +ATOM 4270 HA ALA A1156 -16.460 19.979 -15.480 1.00 35.22 H +ATOM 4271 HB1 ALA A1156 -16.336 19.585 -13.003 1.00 36.33 H +ATOM 4272 HB2 ALA A1156 -14.968 20.521 -13.586 1.00 36.33 H +ATOM 4273 HB3 ALA A1156 -16.283 21.324 -12.734 1.00 36.33 H +ATOM 4274 N SER A1157 -18.973 21.752 -14.350 1.00 35.61 N +ATOM 4275 CA SER A1157 -20.425 21.838 -14.187 1.00 35.08 C +ATOM 4276 C SER A1157 -21.220 21.658 -15.496 1.00 37.46 C +ATOM 4277 O SER A1157 -22.380 21.252 -15.426 1.00 37.36 O +ATOM 4278 CB SER A1157 -20.758 23.166 -13.474 1.00 40.33 C +ATOM 4279 OG SER A1157 -20.526 24.290 -14.302 1.00 48.92 O +ATOM 4280 H SER A1157 -18.473 22.627 -14.268 1.00 35.61 H +ATOM 4281 HA SER A1157 -20.722 21.028 -13.518 1.00 35.08 H +ATOM 4282 HB3 SER A1157 -20.175 23.270 -12.559 1.00 40.33 H +ATOM 4283 HB2 SER A1157 -21.808 23.175 -13.177 1.00 40.33 H +ATOM 4284 HG SER A1157 -20.663 25.089 -13.787 1.00 48.92 H +ATOM 4285 N PHE A1158 -20.594 21.943 -16.652 1.00 32.83 N +ATOM 4286 CA PHE A1158 -21.211 21.817 -17.977 1.00 32.10 C +ATOM 4287 C PHE A1158 -21.235 20.368 -18.506 1.00 33.92 C +ATOM 4288 O PHE A1158 -21.989 20.095 -19.440 1.00 31.85 O +ATOM 4289 CB PHE A1158 -20.492 22.746 -18.982 1.00 33.90 C +ATOM 4290 CG PHE A1158 -20.572 24.255 -18.779 1.00 37.34 C +ATOM 4291 CD1 PHE A1158 -21.350 24.854 -17.761 1.00 41.32 C +ATOM 4292 CD2 PHE A1158 -19.860 25.088 -19.667 1.00 39.43 C +ATOM 4293 CE1 PHE A1158 -21.376 26.237 -17.629 1.00 43.51 C +ATOM 4294 CE2 PHE A1158 -19.899 26.468 -19.518 1.00 43.26 C +ATOM 4295 CZ PHE A1158 -20.651 27.039 -18.500 1.00 42.52 C +ATOM 4296 H PHE A1158 -19.640 22.276 -16.633 1.00 32.83 H +ATOM 4297 HA PHE A1158 -22.254 22.132 -17.914 1.00 32.10 H +ATOM 4298 HB3 PHE A1158 -20.865 22.551 -19.989 1.00 33.90 H +ATOM 4299 HB2 PHE A1158 -19.434 22.486 -19.005 1.00 33.90 H +ATOM 4300 HD1 PHE A1158 -21.924 24.259 -17.068 1.00 41.32 H +ATOM 4301 HD2 PHE A1158 -19.272 24.652 -20.462 1.00 39.43 H +ATOM 4302 HE1 PHE A1158 -21.961 26.689 -16.842 1.00 43.51 H +ATOM 4303 HE2 PHE A1158 -19.341 27.098 -20.195 1.00 43.26 H +ATOM 4304 HZ PHE A1158 -20.675 28.113 -18.387 1.00 42.52 H +ATOM 4305 N ARG A1159 -20.427 19.471 -17.910 1.00 27.94 N +ATOM 4306 CA ARG A1159 -20.374 18.048 -18.252 1.00 27.11 C +ATOM 4307 C ARG A1159 -21.594 17.292 -17.675 1.00 29.97 C +ATOM 4308 O ARG A1159 -21.952 17.544 -16.523 1.00 28.45 O +ATOM 4309 CB ARG A1159 -19.051 17.442 -17.730 1.00 27.28 C +ATOM 4310 CG ARG A1159 -17.798 18.119 -18.323 1.00 37.58 C +ATOM 4311 CD ARG A1159 -16.482 17.351 -18.117 1.00 43.51 C +ATOM 4312 NE ARG A1159 -16.002 17.327 -16.729 1.00 43.50 N +ATOM 4313 CZ ARG A1159 -14.958 17.974 -16.179 1.00 45.54 C +ATOM 4314 NH1 ARG A1159 -14.215 18.876 -16.833 1.00 36.88 N +ATOM 4315 NH2 ARG A1159 -14.641 17.690 -14.916 1.00 30.01 N1+ +ATOM 4316 H ARG A1159 -19.846 19.768 -17.138 1.00 27.94 H +ATOM 4317 HA ARG A1159 -20.362 18.001 -19.337 1.00 27.11 H +ATOM 4318 HB3 ARG A1159 -19.028 16.386 -17.997 1.00 27.28 H +ATOM 4319 HB2 ARG A1159 -19.015 17.480 -16.640 1.00 27.28 H +ATOM 4320 HG3 ARG A1159 -17.708 19.088 -17.830 1.00 37.58 H +ATOM 4321 HG2 ARG A1159 -17.924 18.323 -19.385 1.00 37.58 H +ATOM 4322 HD3 ARG A1159 -15.725 17.616 -18.853 1.00 43.51 H +ATOM 4323 HD2 ARG A1159 -16.695 16.297 -18.284 1.00 43.51 H +ATOM 4324 HE ARG A1159 -16.486 16.664 -16.140 1.00 43.50 H +ATOM 4325 HH12 ARG A1159 -13.441 19.331 -16.367 1.00 36.88 H +ATOM 4326 HH11 ARG A1159 -14.469 19.165 -17.771 1.00 36.88 H +ATOM 4327 HH22 ARG A1159 -13.824 18.111 -14.482 1.00 30.01 H +ATOM 4328 HH21 ARG A1159 -15.165 17.001 -14.399 1.00 30.01 H +ATOM 4329 N PRO A1160 -22.221 16.392 -18.470 1.00 26.80 N +ATOM 4330 CA PRO A1160 -23.397 15.617 -18.029 1.00 26.98 C +ATOM 4331 C PRO A1160 -23.014 14.521 -17.020 1.00 32.02 C +ATOM 4332 O PRO A1160 -22.022 13.831 -17.238 1.00 31.35 O +ATOM 4333 CB PRO A1160 -23.923 15.012 -19.343 1.00 28.34 C +ATOM 4334 CG PRO A1160 -22.686 14.822 -20.207 1.00 31.76 C +ATOM 4335 CD PRO A1160 -21.819 16.017 -19.828 1.00 27.47 C +ATOM 4336 HA PRO A1160 -24.153 16.271 -17.589 1.00 26.98 H +ATOM 4337 HB3 PRO A1160 -24.596 15.724 -19.822 1.00 28.34 H +ATOM 4338 HB2 PRO A1160 -24.478 14.083 -19.208 1.00 28.34 H +ATOM 4339 HG3 PRO A1160 -22.903 14.769 -21.274 1.00 31.76 H +ATOM 4340 HG2 PRO A1160 -22.180 13.897 -19.926 1.00 31.76 H +ATOM 4341 HD2 PRO A1160 -20.761 15.764 -19.895 1.00 27.47 H +ATOM 4342 HD3 PRO A1160 -22.020 16.858 -20.489 1.00 27.47 H +ATOM 4343 N THR A1161 -23.814 14.345 -15.957 1.00 29.10 N +ATOM 4344 CA THR A1161 -23.652 13.240 -15.002 1.00 28.91 C +ATOM 4345 C THR A1161 -23.861 11.864 -15.675 1.00 29.63 C +ATOM 4346 O THR A1161 -24.483 11.791 -16.736 1.00 26.66 O +ATOM 4347 CB THR A1161 -24.629 13.371 -13.794 1.00 34.86 C +ATOM 4348 OG1 THR A1161 -25.931 12.861 -14.023 1.00 34.53 O +ATOM 4349 CG2 THR A1161 -24.712 14.783 -13.194 1.00 35.90 C +ATOM 4350 H THR A1161 -24.640 14.917 -15.842 1.00 29.10 H +ATOM 4351 HA THR A1161 -22.629 13.277 -14.622 1.00 28.91 H +ATOM 4352 HB THR A1161 -24.231 12.737 -13.003 1.00 34.86 H +ATOM 4353 HG1 THR A1161 -26.500 13.136 -13.300 1.00 34.53 H +ATOM 4354 HG21 THR A1161 -25.309 14.789 -12.282 1.00 35.90 H +ATOM 4355 HG22 THR A1161 -23.720 15.157 -12.941 1.00 35.90 H +ATOM 4356 HG23 THR A1161 -25.167 15.490 -13.887 1.00 35.90 H +ATOM 4357 N PHE A1162 -23.360 10.790 -15.043 1.00 26.26 N +ATOM 4358 CA PHE A1162 -23.567 9.421 -15.523 1.00 25.89 C +ATOM 4359 C PHE A1162 -25.039 8.973 -15.581 1.00 30.07 C +ATOM 4360 O PHE A1162 -25.374 8.179 -16.456 1.00 29.53 O +ATOM 4361 CB PHE A1162 -22.695 8.428 -14.737 1.00 27.11 C +ATOM 4362 CG PHE A1162 -21.246 8.403 -15.177 1.00 25.98 C +ATOM 4363 CD1 PHE A1162 -20.908 7.834 -16.419 1.00 26.41 C +ATOM 4364 CD2 PHE A1162 -20.244 9.037 -14.422 1.00 27.86 C +ATOM 4365 CE1 PHE A1162 -19.588 7.803 -16.839 1.00 26.21 C +ATOM 4366 CE2 PHE A1162 -18.927 9.006 -14.859 1.00 29.34 C +ATOM 4367 CZ PHE A1162 -18.598 8.372 -16.051 1.00 25.75 C +ATOM 4368 H PHE A1162 -22.848 10.901 -14.177 1.00 26.26 H +ATOM 4369 HA PHE A1162 -23.227 9.402 -16.560 1.00 25.89 H +ATOM 4370 HB3 PHE A1162 -23.071 7.415 -14.876 1.00 27.11 H +ATOM 4371 HB2 PHE A1162 -22.752 8.625 -13.665 1.00 27.11 H +ATOM 4372 HD1 PHE A1162 -21.686 7.418 -17.035 1.00 26.41 H +ATOM 4373 HD2 PHE A1162 -20.500 9.535 -13.501 1.00 27.86 H +ATOM 4374 HE1 PHE A1162 -19.337 7.332 -17.777 1.00 26.21 H +ATOM 4375 HE2 PHE A1162 -18.155 9.478 -14.274 1.00 29.34 H +ATOM 4376 HZ PHE A1162 -17.571 8.335 -16.375 1.00 25.75 H +ATOM 4377 N GLU A1163 -25.894 9.534 -14.707 1.00 27.87 N +ATOM 4378 CA GLU A1163 -27.346 9.350 -14.739 1.00 28.69 C +ATOM 4379 C GLU A1163 -28.038 10.077 -15.908 1.00 33.26 C +ATOM 4380 O GLU A1163 -29.085 9.602 -16.347 1.00 32.51 O +ATOM 4381 CB GLU A1163 -27.962 9.764 -13.390 1.00 31.37 C +ATOM 4382 CG GLU A1163 -27.490 8.882 -12.211 1.00 44.54 C +ATOM 4383 CD GLU A1163 -28.127 9.201 -10.847 1.00 68.84 C +ATOM 4384 OE1 GLU A1163 -28.908 10.174 -10.748 1.00 67.02 O +ATOM 4385 OE2 GLU A1163 -27.806 8.447 -9.902 1.00 62.94 O1- +ATOM 4386 H GLU A1163 -25.547 10.194 -14.026 1.00 27.87 H +ATOM 4387 HA GLU A1163 -27.542 8.285 -14.875 1.00 28.69 H +ATOM 4388 HB3 GLU A1163 -29.050 9.721 -13.462 1.00 31.37 H +ATOM 4389 HB2 GLU A1163 -27.714 10.807 -13.186 1.00 31.37 H +ATOM 4390 HG3 GLU A1163 -26.408 8.962 -12.102 1.00 44.54 H +ATOM 4391 HG2 GLU A1163 -27.698 7.837 -12.445 1.00 44.54 H +ATOM 4392 N ASN A1164 -27.449 11.179 -16.409 1.00 30.86 N +ATOM 4393 CA ASN A1164 -27.908 11.875 -17.620 1.00 30.74 C +ATOM 4394 C ASN A1164 -27.516 11.113 -18.898 1.00 32.00 C +ATOM 4395 O ASN A1164 -28.287 11.126 -19.856 1.00 31.36 O +ATOM 4396 CB ASN A1164 -27.348 13.320 -17.705 1.00 30.05 C +ATOM 4397 CG ASN A1164 -27.652 14.240 -16.517 1.00 41.44 C +ATOM 4398 OD1 ASN A1164 -26.817 15.065 -16.152 1.00 30.45 O +ATOM 4399 ND2 ASN A1164 -28.841 14.131 -15.920 1.00 30.02 N +ATOM 4400 H ASN A1164 -26.595 11.524 -15.991 1.00 30.86 H +ATOM 4401 HA ASN A1164 -28.998 11.928 -17.609 1.00 30.74 H +ATOM 4402 HB3 ASN A1164 -27.742 13.810 -18.597 1.00 30.05 H +ATOM 4403 HB2 ASN A1164 -26.267 13.293 -17.837 1.00 30.05 H +ATOM 4404 HD22 ASN A1164 -29.069 14.730 -15.140 1.00 30.02 H +ATOM 4405 HD21 ASN A1164 -29.517 13.450 -16.236 1.00 30.02 H +ATOM 4406 N LEU A1165 -26.337 10.468 -18.889 1.00 27.37 N +ATOM 4407 CA LEU A1165 -25.768 9.744 -20.027 1.00 26.17 C +ATOM 4408 C LEU A1165 -26.479 8.418 -20.351 1.00 30.32 C +ATOM 4409 O LEU A1165 -26.493 8.045 -21.521 1.00 29.57 O +ATOM 4410 CB LEU A1165 -24.263 9.504 -19.775 1.00 24.98 C +ATOM 4411 CG LEU A1165 -23.389 10.772 -19.906 1.00 27.47 C +ATOM 4412 CD1 LEU A1165 -21.997 10.566 -19.268 1.00 26.17 C +ATOM 4413 CD2 LEU A1165 -23.311 11.258 -21.373 1.00 28.90 C +ATOM 4414 H LEU A1165 -25.757 10.519 -18.062 1.00 27.37 H +ATOM 4415 HA LEU A1165 -25.881 10.377 -20.909 1.00 26.17 H +ATOM 4416 HB3 LEU A1165 -23.878 8.755 -20.467 1.00 24.98 H +ATOM 4417 HB2 LEU A1165 -24.142 9.070 -18.782 1.00 24.98 H +ATOM 4418 HG LEU A1165 -23.869 11.566 -19.334 1.00 27.47 H +ATOM 4419 HD11 LEU A1165 -21.177 10.767 -19.956 1.00 26.17 H +ATOM 4420 HD12 LEU A1165 -21.865 11.231 -18.414 1.00 26.17 H +ATOM 4421 HD13 LEU A1165 -21.858 9.548 -18.902 1.00 26.17 H +ATOM 4422 HD21 LEU A1165 -22.290 11.333 -21.743 1.00 28.90 H +ATOM 4423 HD22 LEU A1165 -23.836 10.591 -22.057 1.00 28.90 H +ATOM 4424 HD23 LEU A1165 -23.764 12.244 -21.476 1.00 28.90 H +ATOM 4425 N ILE A1166 -27.052 7.739 -19.342 1.00 27.97 N +ATOM 4426 CA ILE A1166 -27.752 6.454 -19.486 1.00 28.85 C +ATOM 4427 C ILE A1166 -28.955 6.469 -20.465 1.00 33.75 C +ATOM 4428 O ILE A1166 -28.913 5.685 -21.413 1.00 32.47 O +ATOM 4429 CB ILE A1166 -28.157 5.861 -18.100 1.00 32.86 C +ATOM 4430 CG1 ILE A1166 -26.903 5.393 -17.337 1.00 32.40 C +ATOM 4431 CG2 ILE A1166 -29.187 4.708 -18.134 1.00 34.79 C +ATOM 4432 CD1 ILE A1166 -27.110 5.273 -15.822 1.00 41.27 C +ATOM 4433 H ILE A1166 -26.987 8.106 -18.402 1.00 27.97 H +ATOM 4434 HA ILE A1166 -27.019 5.770 -19.919 1.00 28.85 H +ATOM 4435 HB ILE A1166 -28.593 6.670 -17.515 1.00 32.86 H +ATOM 4436 HG13 ILE A1166 -26.074 6.072 -17.516 1.00 32.40 H +ATOM 4437 HG12 ILE A1166 -26.563 4.442 -17.740 1.00 32.40 H +ATOM 4438 HG21 ILE A1166 -29.378 4.317 -17.135 1.00 34.79 H +ATOM 4439 HG22 ILE A1166 -30.154 5.020 -18.527 1.00 34.79 H +ATOM 4440 HG23 ILE A1166 -28.822 3.881 -18.743 1.00 34.79 H +ATOM 4441 HD11 ILE A1166 -26.159 5.378 -15.306 1.00 41.27 H +ATOM 4442 HD12 ILE A1166 -27.777 6.044 -15.439 1.00 41.27 H +ATOM 4443 HD13 ILE A1166 -27.529 4.306 -15.548 1.00 41.27 H +ATOM 4444 N PRO A1167 -29.977 7.345 -20.278 1.00 32.13 N +ATOM 4445 CA PRO A1167 -31.120 7.422 -21.211 1.00 32.58 C +ATOM 4446 C PRO A1167 -30.770 7.948 -22.617 1.00 34.66 C +ATOM 4447 O PRO A1167 -31.437 7.557 -23.575 1.00 34.80 O +ATOM 4448 CB PRO A1167 -32.132 8.328 -20.492 1.00 35.43 C +ATOM 4449 CG PRO A1167 -31.283 9.200 -19.584 1.00 39.58 C +ATOM 4450 CD PRO A1167 -30.181 8.247 -19.143 1.00 34.49 C +ATOM 4451 HA PRO A1167 -31.559 6.430 -21.330 1.00 32.58 H +ATOM 4452 HB3 PRO A1167 -32.801 7.713 -19.887 1.00 35.43 H +ATOM 4453 HB2 PRO A1167 -32.756 8.917 -21.167 1.00 35.43 H +ATOM 4454 HG3 PRO A1167 -31.837 9.635 -18.752 1.00 39.58 H +ATOM 4455 HG2 PRO A1167 -30.851 10.017 -20.164 1.00 39.58 H +ATOM 4456 HD2 PRO A1167 -29.294 8.802 -18.851 1.00 34.49 H +ATOM 4457 HD3 PRO A1167 -30.518 7.664 -18.286 1.00 34.49 H +ATOM 4458 N ILE A1168 -29.721 8.784 -22.721 1.00 31.51 N +ATOM 4459 CA ILE A1168 -29.197 9.291 -23.990 1.00 32.13 C +ATOM 4460 C ILE A1168 -28.511 8.173 -24.804 1.00 34.20 C +ATOM 4461 O ILE A1168 -28.800 8.046 -25.991 1.00 33.26 O +ATOM 4462 CB ILE A1168 -28.206 10.479 -23.784 1.00 35.61 C +ATOM 4463 CG1 ILE A1168 -28.912 11.681 -23.112 1.00 36.57 C +ATOM 4464 CG2 ILE A1168 -27.513 10.947 -25.085 1.00 37.22 C +ATOM 4465 CD1 ILE A1168 -27.951 12.768 -22.603 1.00 41.21 C +ATOM 4466 H ILE A1168 -29.223 9.068 -21.889 1.00 31.51 H +ATOM 4467 HA ILE A1168 -30.042 9.657 -24.577 1.00 32.13 H +ATOM 4468 HB ILE A1168 -27.424 10.141 -23.102 1.00 35.61 H +ATOM 4469 HG13 ILE A1168 -29.516 11.348 -22.268 1.00 36.57 H +ATOM 4470 HG12 ILE A1168 -29.617 12.126 -23.815 1.00 36.57 H +ATOM 4471 HG21 ILE A1168 -26.866 11.805 -24.906 1.00 37.22 H +ATOM 4472 HG22 ILE A1168 -26.882 10.174 -25.523 1.00 37.22 H +ATOM 4473 HG23 ILE A1168 -28.246 11.241 -25.836 1.00 37.22 H +ATOM 4474 HD11 ILE A1168 -28.388 13.310 -21.764 1.00 41.21 H +ATOM 4475 HD12 ILE A1168 -27.006 12.345 -22.261 1.00 41.21 H +ATOM 4476 HD13 ILE A1168 -27.730 13.496 -23.383 1.00 41.21 H +ATOM 4477 N LEU A1169 -27.657 7.367 -24.148 1.00 29.74 N +ATOM 4478 CA LEU A1169 -26.953 6.231 -24.752 1.00 29.80 C +ATOM 4479 C LEU A1169 -27.868 5.035 -25.075 1.00 35.11 C +ATOM 4480 O LEU A1169 -27.541 4.291 -25.998 1.00 36.14 O +ATOM 4481 CB LEU A1169 -25.764 5.817 -23.863 1.00 29.09 C +ATOM 4482 CG LEU A1169 -24.570 6.797 -23.947 1.00 32.75 C +ATOM 4483 CD1 LEU A1169 -23.576 6.567 -22.797 1.00 32.66 C +ATOM 4484 CD2 LEU A1169 -23.872 6.754 -25.325 1.00 36.03 C +ATOM 4485 H LEU A1169 -27.459 7.539 -23.171 1.00 29.74 H +ATOM 4486 HA LEU A1169 -26.553 6.569 -25.706 1.00 29.80 H +ATOM 4487 HB3 LEU A1169 -25.403 4.828 -24.147 1.00 29.09 H +ATOM 4488 HB2 LEU A1169 -26.113 5.716 -22.834 1.00 29.09 H +ATOM 4489 HG LEU A1169 -24.962 7.806 -23.809 1.00 32.75 H +ATOM 4490 HD11 LEU A1169 -23.204 7.517 -22.414 1.00 32.66 H +ATOM 4491 HD12 LEU A1169 -24.032 6.040 -21.959 1.00 32.66 H +ATOM 4492 HD13 LEU A1169 -22.715 5.980 -23.111 1.00 32.66 H +ATOM 4493 HD21 LEU A1169 -22.786 6.700 -25.243 1.00 36.03 H +ATOM 4494 HD22 LEU A1169 -24.191 5.896 -25.919 1.00 36.03 H +ATOM 4495 HD23 LEU A1169 -24.104 7.649 -25.902 1.00 36.03 H +ATOM 4496 N LYS A1170 -29.006 4.898 -24.370 1.00 32.29 N +ATOM 4497 CA LYS A1170 -30.090 3.969 -24.711 1.00 33.11 C +ATOM 4498 C LYS A1170 -30.806 4.351 -26.018 1.00 37.39 C +ATOM 4499 O LYS A1170 -31.069 3.467 -26.832 1.00 37.67 O +ATOM 4500 CB LYS A1170 -31.093 3.872 -23.540 1.00 37.22 C +ATOM 4501 CG LYS A1170 -30.590 2.975 -22.401 1.00 43.25 C +ATOM 4502 CD LYS A1170 -31.470 2.998 -21.144 1.00 49.41 C +ATOM 4503 CE LYS A1170 -30.974 1.985 -20.097 1.00 57.38 C +ATOM 4504 NZ LYS A1170 -31.740 2.055 -18.841 1.00 64.71 N1+ +ATOM 4505 H LYS A1170 -29.184 5.523 -23.595 1.00 32.29 H +ATOM 4506 HA LYS A1170 -29.644 2.984 -24.863 1.00 33.11 H +ATOM 4507 HB3 LYS A1170 -32.034 3.447 -23.892 1.00 37.22 H +ATOM 4508 HB2 LYS A1170 -31.334 4.868 -23.169 1.00 37.22 H +ATOM 4509 HG3 LYS A1170 -29.577 3.265 -22.127 1.00 43.25 H +ATOM 4510 HG2 LYS A1170 -30.528 1.952 -22.771 1.00 43.25 H +ATOM 4511 HD3 LYS A1170 -32.504 2.781 -21.417 1.00 49.41 H +ATOM 4512 HD2 LYS A1170 -31.462 4.005 -20.723 1.00 49.41 H +ATOM 4513 HE3 LYS A1170 -29.922 2.162 -19.870 1.00 57.38 H +ATOM 4514 HE2 LYS A1170 -31.042 0.971 -20.491 1.00 57.38 H +ATOM 4515 HZ1 LYS A1170 -32.711 1.842 -19.019 1.00 64.71 H +ATOM 4516 HZ2 LYS A1170 -31.359 1.382 -18.189 1.00 64.71 H +ATOM 4517 HZ3 LYS A1170 -31.661 2.981 -18.446 1.00 64.71 H +ATOM 4518 N THR A1171 -31.080 5.655 -26.201 1.00 34.80 N +ATOM 4519 CA THR A1171 -31.719 6.212 -27.397 1.00 35.33 C +ATOM 4520 C THR A1171 -30.788 6.195 -28.628 1.00 39.05 C +ATOM 4521 O THR A1171 -31.253 5.919 -29.734 1.00 39.67 O +ATOM 4522 CB THR A1171 -32.191 7.672 -27.151 1.00 44.81 C +ATOM 4523 OG1 THR A1171 -33.101 7.689 -26.068 1.00 44.59 O +ATOM 4524 CG2 THR A1171 -32.883 8.357 -28.345 1.00 42.98 C +ATOM 4525 H THR A1171 -30.820 6.319 -25.485 1.00 34.80 H +ATOM 4526 HA THR A1171 -32.595 5.603 -27.627 1.00 35.33 H +ATOM 4527 HB THR A1171 -31.339 8.285 -26.854 1.00 44.81 H +ATOM 4528 HG1 THR A1171 -32.626 7.474 -25.260 1.00 44.59 H +ATOM 4529 HG21 THR A1171 -33.280 9.332 -28.059 1.00 42.98 H +ATOM 4530 HG22 THR A1171 -32.195 8.528 -29.174 1.00 42.98 H +ATOM 4531 HG23 THR A1171 -33.714 7.757 -28.717 1.00 42.98 H +ATOM 4532 N VAL A1172 -29.488 6.450 -28.405 1.00 34.64 N +ATOM 4533 CA VAL A1172 -28.428 6.379 -29.411 1.00 35.04 C +ATOM 4534 C VAL A1172 -28.131 4.928 -29.852 1.00 37.21 C +ATOM 4535 O VAL A1172 -27.946 4.703 -31.046 1.00 35.63 O +ATOM 4536 CB VAL A1172 -27.143 7.095 -28.894 1.00 39.11 C +ATOM 4537 CG1 VAL A1172 -25.816 6.711 -29.572 1.00 39.01 C +ATOM 4538 CG2 VAL A1172 -27.317 8.624 -28.944 1.00 39.06 C +ATOM 4539 H VAL A1172 -29.190 6.697 -27.470 1.00 34.64 H +ATOM 4540 HA VAL A1172 -28.779 6.913 -30.296 1.00 35.04 H +ATOM 4541 HB VAL A1172 -27.028 6.831 -27.845 1.00 39.11 H +ATOM 4542 HG11 VAL A1172 -24.998 7.328 -29.201 1.00 39.01 H +ATOM 4543 HG12 VAL A1172 -25.545 5.679 -29.353 1.00 39.01 H +ATOM 4544 HG13 VAL A1172 -25.866 6.836 -30.653 1.00 39.01 H +ATOM 4545 HG21 VAL A1172 -26.471 9.134 -28.481 1.00 39.06 H +ATOM 4546 HG22 VAL A1172 -27.395 8.979 -29.973 1.00 39.06 H +ATOM 4547 HG23 VAL A1172 -28.216 8.947 -28.419 1.00 39.06 H +ATOM 4548 N HIS A1173 -28.162 3.964 -28.912 1.00 33.86 N +ATOM 4549 CA HIS A1173 -28.085 2.526 -29.202 1.00 34.98 C +ATOM 4550 C HIS A1173 -29.269 2.038 -30.064 1.00 39.49 C +ATOM 4551 O HIS A1173 -29.039 1.312 -31.030 1.00 38.50 O +ATOM 4552 CB HIS A1173 -27.958 1.728 -27.884 1.00 35.81 C +ATOM 4553 CG HIS A1173 -28.057 0.227 -28.027 1.00 39.76 C +ATOM 4554 ND1 HIS A1173 -27.140 -0.524 -28.739 1.00 41.19 N +ATOM 4555 CD2 HIS A1173 -28.997 -0.673 -27.574 1.00 42.70 C +ATOM 4556 CE1 HIS A1173 -27.550 -1.794 -28.700 1.00 41.61 C +ATOM 4557 NE2 HIS A1173 -28.672 -1.960 -28.011 1.00 43.01 N +ATOM 4558 H HIS A1173 -28.301 4.214 -27.942 1.00 33.86 H +ATOM 4559 HA HIS A1173 -27.175 2.355 -29.781 1.00 34.98 H +ATOM 4560 HB3 HIS A1173 -28.731 2.043 -27.182 1.00 35.81 H +ATOM 4561 HB2 HIS A1173 -27.004 1.956 -27.407 1.00 35.81 H +ATOM 4562 HD1 HIS A1173 -26.297 -0.188 -29.189 1.00 41.19 H +ATOM 4563 HD2 HIS A1173 -29.883 -0.493 -26.984 1.00 42.70 H +ATOM 4564 HE1 HIS A1173 -27.015 -2.605 -29.172 1.00 41.61 H +ATOM 4565 N GLU A1174 -30.492 2.486 -29.721 1.00 37.68 N +ATOM 4566 CA GLU A1174 -31.734 2.245 -30.465 1.00 39.70 C +ATOM 4567 C GLU A1174 -31.714 2.755 -31.917 1.00 42.94 C +ATOM 4568 O GLU A1174 -32.288 2.096 -32.783 1.00 44.72 O +ATOM 4569 CB GLU A1174 -32.928 2.853 -29.690 1.00 42.32 C +ATOM 4570 CG GLU A1174 -33.590 1.874 -28.695 1.00 60.01 C +ATOM 4571 CD GLU A1174 -34.476 0.787 -29.333 1.00 92.87 C +ATOM 4572 OE1 GLU A1174 -34.823 0.901 -30.531 1.00 94.43 O +ATOM 4573 OE2 GLU A1174 -34.787 -0.181 -28.607 1.00 90.73 O1- +ATOM 4574 H GLU A1174 -30.587 3.064 -28.897 1.00 37.68 H +ATOM 4575 HA GLU A1174 -31.865 1.164 -30.520 1.00 39.70 H +ATOM 4576 HB3 GLU A1174 -33.678 3.270 -30.365 1.00 42.32 H +ATOM 4577 HB2 GLU A1174 -32.584 3.713 -29.118 1.00 42.32 H +ATOM 4578 HG3 GLU A1174 -34.218 2.444 -28.008 1.00 60.01 H +ATOM 4579 HG2 GLU A1174 -32.821 1.404 -28.079 1.00 60.01 H +ATOM 4580 N LYS A1175 -31.049 3.898 -32.157 1.00 37.93 N +ATOM 4581 CA LYS A1175 -30.916 4.516 -33.475 1.00 37.53 C +ATOM 4582 C LYS A1175 -30.057 3.689 -34.451 1.00 41.18 C +ATOM 4583 O LYS A1175 -30.457 3.538 -35.605 1.00 39.68 O +ATOM 4584 CB LYS A1175 -30.394 5.962 -33.306 1.00 38.66 C +ATOM 4585 CG LYS A1175 -30.164 6.728 -34.623 1.00 48.52 C +ATOM 4586 CD LYS A1175 -29.752 8.193 -34.396 1.00 57.93 C +ATOM 4587 CE LYS A1175 -29.430 8.957 -35.694 1.00 71.38 C +ATOM 4588 NZ LYS A1175 -30.616 9.158 -36.546 1.00 86.87 N1+ +ATOM 4589 H LYS A1175 -30.614 4.388 -31.387 1.00 37.93 H +ATOM 4590 HA LYS A1175 -31.919 4.581 -33.901 1.00 37.53 H +ATOM 4591 HB3 LYS A1175 -29.457 5.952 -32.748 1.00 38.66 H +ATOM 4592 HB2 LYS A1175 -31.102 6.518 -32.690 1.00 38.66 H +ATOM 4593 HG3 LYS A1175 -31.073 6.679 -35.224 1.00 48.52 H +ATOM 4594 HG2 LYS A1175 -29.381 6.240 -35.205 1.00 48.52 H +ATOM 4595 HD3 LYS A1175 -28.873 8.216 -33.751 1.00 57.93 H +ATOM 4596 HD2 LYS A1175 -30.535 8.714 -33.842 1.00 57.93 H +ATOM 4597 HE3 LYS A1175 -28.670 8.427 -36.268 1.00 71.38 H +ATOM 4598 HE2 LYS A1175 -29.017 9.937 -35.450 1.00 71.38 H +ATOM 4599 HZ1 LYS A1175 -31.314 9.681 -36.036 1.00 86.87 H +ATOM 4600 HZ2 LYS A1175 -30.354 9.669 -37.377 1.00 86.87 H +ATOM 4601 HZ3 LYS A1175 -30.995 8.259 -36.810 1.00 86.87 H +ATOM 4602 N TYR A1176 -28.899 3.197 -33.979 1.00 37.88 N +ATOM 4603 CA TYR A1176 -27.885 2.563 -34.828 1.00 38.84 C +ATOM 4604 C TYR A1176 -27.953 1.027 -34.871 1.00 43.27 C +ATOM 4605 O TYR A1176 -27.270 0.452 -35.720 1.00 45.60 O +ATOM 4606 CB TYR A1176 -26.485 3.078 -34.423 1.00 39.66 C +ATOM 4607 CG TYR A1176 -26.296 4.566 -34.678 1.00 42.14 C +ATOM 4608 CD1 TYR A1176 -26.318 5.066 -35.998 1.00 44.87 C +ATOM 4609 CD2 TYR A1176 -26.135 5.463 -33.603 1.00 42.46 C +ATOM 4610 CE1 TYR A1176 -26.218 6.451 -36.234 1.00 44.19 C +ATOM 4611 CE2 TYR A1176 -26.041 6.848 -33.836 1.00 43.50 C +ATOM 4612 CZ TYR A1176 -26.095 7.343 -35.152 1.00 49.64 C +ATOM 4613 OH TYR A1176 -26.038 8.687 -35.378 1.00 54.89 O +ATOM 4614 H TYR A1176 -28.644 3.357 -33.015 1.00 37.88 H +ATOM 4615 HA TYR A1176 -28.048 2.875 -35.861 1.00 38.84 H +ATOM 4616 HB3 TYR A1176 -25.711 2.557 -34.990 1.00 39.66 H +ATOM 4617 HB2 TYR A1176 -26.289 2.852 -33.373 1.00 39.66 H +ATOM 4618 HD1 TYR A1176 -26.433 4.390 -36.832 1.00 44.87 H +ATOM 4619 HD2 TYR A1176 -26.099 5.095 -32.593 1.00 42.46 H +ATOM 4620 HE1 TYR A1176 -26.253 6.827 -37.246 1.00 44.19 H +ATOM 4621 HE2 TYR A1176 -25.937 7.526 -33.001 1.00 43.50 H +ATOM 4622 HH TYR A1176 -25.948 9.201 -34.572 1.00 54.89 H +ATOM 4623 N ARG A1177 -28.762 0.377 -34.010 1.00 37.76 N +ATOM 4624 CA ARG A1177 -28.970 -1.079 -34.048 1.00 53.07 C +ATOM 4625 C ARG A1177 -29.859 -1.518 -35.231 1.00 74.57 C +ATOM 4626 O ARG A1177 -30.571 -0.696 -35.809 1.00 46.90 O +ATOM 4627 CB ARG A1177 -29.511 -1.584 -32.688 1.00 52.87 C +ATOM 4628 CG ARG A1177 -30.992 -1.278 -32.399 1.00 64.39 C +ATOM 4629 CD ARG A1177 -31.506 -1.984 -31.134 1.00 74.69 C +ATOM 4630 NE ARG A1177 -32.971 -1.892 -31.019 1.00 82.78 N +ATOM 4631 CZ ARG A1177 -33.898 -2.624 -31.666 1.00 98.29 C +ATOM 4632 NH1 ARG A1177 -33.573 -3.609 -32.517 1.00 84.15 N +ATOM 4633 NH2 ARG A1177 -35.190 -2.348 -31.453 1.00 87.75 N1+ +ATOM 4634 H ARG A1177 -29.298 0.897 -33.330 1.00 37.76 H +ATOM 4635 HA ARG A1177 -27.992 -1.543 -34.191 1.00 53.07 H +ATOM 4636 HB3 ARG A1177 -28.890 -1.210 -31.874 1.00 52.87 H +ATOM 4637 HB2 ARG A1177 -29.385 -2.667 -32.665 1.00 52.87 H +ATOM 4638 HG3 ARG A1177 -31.654 -1.468 -33.244 1.00 64.39 H +ATOM 4639 HG2 ARG A1177 -31.036 -0.203 -32.231 1.00 64.39 H +ATOM 4640 HD3 ARG A1177 -31.144 -1.423 -30.271 1.00 74.69 H +ATOM 4641 HD2 ARG A1177 -31.122 -2.997 -31.017 1.00 74.69 H +ATOM 4642 HE ARG A1177 -33.313 -1.142 -30.430 1.00 82.78 H +ATOM 4643 HH12 ARG A1177 -34.291 -4.134 -32.995 1.00 84.15 H +ATOM 4644 HH11 ARG A1177 -32.602 -3.818 -32.693 1.00 84.15 H +ATOM 4645 HH22 ARG A1177 -35.920 -2.866 -31.920 1.00 87.75 H +ATOM 4646 HH21 ARG A1177 -35.440 -1.582 -30.838 1.00 87.75 H +HETATM 4647 N NME A1178 -29.823 -2.825 -35.529 1.00 0.00 N +HETATM 4648 C NME A1178 -30.631 -3.440 -36.574 1.00 0.00 C +HETATM 4649 H NME A1178 -29.221 -3.437 -34.999 1.00 0.00 H +HETATM 4650 H1 NME A1178 -30.866 -2.747 -37.383 1.00 0.00 H +HETATM 4651 H2 NME A1178 -30.094 -4.284 -37.007 1.00 0.00 H +HETATM 4652 H3 NME A1178 -31.567 -3.811 -36.156 1.00 0.00 H +TER 4653 NME A1178 +HETATM 4654 O HOH A1318 -4.518 -0.052 -15.607 1.00 36.69 O +HETATM 4655 H1 HOH A1318 -5.515 -0.144 -15.528 1.00 36.69 H +HETATM 4656 H2 HOH A1318 -4.107 -0.409 -14.766 1.00 36.69 H +HETATM 4657 O HOH A1325 -7.204 -8.554 -20.752 1.00 38.47 O +HETATM 4658 H1 HOH A1325 -7.019 -9.479 -20.412 1.00 38.47 H +HETATM 4659 H2 HOH A1325 -6.471 -8.283 -21.383 1.00 38.47 H +CONECT 4654 4655 4656 +CONECT 4655 4654 +CONECT 4656 4654 +CONECT 4657 4658 4659 +CONECT 4658 4657 +CONECT 4659 4657 +END From 4552a3e32e949f7caef5a0264b84fa3e5f8d9bec Mon Sep 17 00:00:00 2001 From: Josh Horton Date: Mon, 21 Oct 2024 13:52:45 +0100 Subject: [PATCH 2/7] simplify the notebook --- .../bespoke_parameters_showcase.ipynb | 153 +----------------- 1 file changed, 6 insertions(+), 147 deletions(-) diff --git a/bespokefit_tutorial/bespoke_parameters_showcase.ipynb b/bespokefit_tutorial/bespoke_parameters_showcase.ipynb index 6385215..21da62f 100644 --- a/bespokefit_tutorial/bespoke_parameters_showcase.ipynb +++ b/bespokefit_tutorial/bespoke_parameters_showcase.ipynb @@ -9,51 +9,14 @@ "This tutorial gives a step-by-step guide on the use of OpenFF-BespokeFit generated force field parameters with OpenFE protocols. Here we will focus on relative\n", "binding free energy (RBFE) calculations, but this strategy can be used with any OpenFE protocol. \n", "\n", - "Here we will aussme you have succesfully planned your RBFE campaign using OpenFE by following the [showcase](http://try.openfree.energy/) or [RBFE tutorial](https://docs.openfree.energy/en/stable/tutorials/rbfe_cli_tutorial.html#rbfe-cli-tutorial) and will be using the `TYK2` test system in this example with the planned network provided for you at `inputs/ligand_network.graphml`. " + "Here we will aussme you have succesfully planned your RBFE campaign using OpenFE by following the [showcase](http://try.openfree.energy/) or [RBFE tutorial](https://docs.openfree.energy/en/stable/tutorials/rbfe_cli_tutorial.html#rbfe-cli-tutorial) and will be using the `TYK2` test system in this example with the planned network provided for you at `inputs/ligand_network.graphml`. You should have also already generated a set of bespoke parameters for your ligand series following the [BespokeFit production guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/getting-started/quick-start.html#production-fits) and combined the parameters into a single SMIRNOFF style `offxml` file following the gathering [results guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/users/bespoke-results.html)." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "## BespokeFit submission\n", - "\n", - "First we need to build our BespokeFit fitting protocol and submit the ligands for parameterisation. At this point we assume you already have a running bespokefit server which you can interact with using CLI commands such as: `openff-bespoke executor list` which should indicate that the executor can be reached and is ready to take new jobs. If not you can follow the [bespokefit guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/getting-started/quick-start.html#production-fits) to setup the executor. \n", - "\n", - "If you have a prefered BespokeFit workflow you can skip this step and load that." - ] - }, - { - "cell_type": "code", - "execution_count": 1, - "metadata": {}, - "outputs": [], - "source": [ - "from openff.bespokefit.workflows import BespokeWorkflowFactory\n", - "from openff.qcsubmit.common_structures import QCSpec\n", - "\n", - "\n", - "# create a fast specification built on AIMNET2\n", - "aimnet2 = QCSpec(\n", - " method=\"wb97m-d3\",\n", - " basis=None,\n", - " program=\"aimnet2\",\n", - " spec_description=\"Fast MLQM method using aimnet2.\"\n", - ")\n", - "\n", - "# build the factory using the AIMNET2 specification and set the force field to the newest version of Sage\n", - "bespoke_factory = BespokeWorkflowFactory(default_qc_specs=[aimnet2], initial_force_field=\"openff_unconstrained-2.2.1.offxml\")\n", - "# update the fitting iterations for large molecules with lots of torsions\n", - "bespoke_factory.optimizer.max_iterations = 20\n", - "# save the factory to file for later \n", - "bespoke_factory.to_file(\"aimnet2-bespoke-factory.json\")" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Now we need to load our planned network and submit each ligand to the BespokeFit server using our chosen bespoke protocol, we should also keep track of the bespokefit task ID which will make it easy to gather the results later." + "Before creating the OpenFE simulation inputs we first we need to lead up our planned ligand network of transformations and our bespoke force field file." ] }, { @@ -62,109 +25,14 @@ "metadata": {}, "outputs": [], "source": [ - "from gufe import LigandNetwork, SmallMoleculeComponent, LigandAtomMapping\n", - "from openff.bespokefit.executor import BespokeFitClient\n", - "from openff.bespokefit.executor.executor import Settings\n", + "from gufe import LigandNetwork\n", + "from openff.toolkit import ForceField\n", "\n", "# load our network file\n", "ligand_network = LigandNetwork.from_graphml(\n", " open(\"inputs/ligand_network.graphml\", \"r\").read()\n", ")\n", - "# create the client from environment variables\n", - "client = BespokeFitClient(settings = Settings())\n", - "\n", - "# for each ligand in the network submit the ligand to bespokefit\n", - "name_to_node = {}\n", - "for ligand in ligand_network.nodes:\n", - " bespoke_job = bespoke_factory.optimization_schema_from_molecule(\n", - " molecule=ligand.to_openff(), index=ligand.name\n", - " )\n", - " # submit the job and save the task id\n", - " response = client.submit_optimization(input_schema=bespoke_job)\n", - " # we need to round trip the ligand to add the molprop\n", - " ligand_data = ligand.to_dict()\n", - " ligand_data[\"molprops\"][\"bespokefit_id\"] = response\n", - " new_ligand = SmallMoleculeComponent.from_dict(ligand_data)\n", - " name_to_node[new_ligand.name] = new_ligand\n", - "\n", - "# create a set of new edges using these updated nodes to ensure they are used in the network\n", - "edges = []\n", - "for edge in ligand_network.edges:\n", - " new_edge = LigandAtomMapping(\n", - " componentA=name_to_node[edge.componentA.name],\n", - " componentB=name_to_node[edge.componentB.name],\n", - " componentA_to_componentB=edge.componentA_to_componentB,\n", - " annotations=edge.annotations\n", - " )\n", - " edges.append(new_edge)\n", - "\n", - "# create a new network from the edges and save to file\n", - "new_network = LigandNetwork(edges=edges)\n", - "with open(\"bespoke_ligand_network.graphml\", \"w\") as output:\n", - " output.write(new_network.to_graphml())\n" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Now all we need to do is sit back and wait for the BespokeFit jobs to finish, we can use the code here to load in our ligand network and check the status of the jobs" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "import pandas as pd\n", - "bespoke_network = LigandNetwork.from_graphml(\n", - " open(\"bespoke_ligand_network.graphml\", \"r\").read()\n", - ")\n", - "molecule_data = []\n", - "for ligand in bespoke_network.nodes:\n", - " # do we have an easier way to access the molprops?\n", - " ligand_data = ligand.to_dict()\n", - " response = client.get_optimization(optimization_id=ligand_data[\"molprops\"][\"bespokefit_id\"])\n", - " molecule_data.append(\n", - " {\"ligand\": ligand.name, \"status\": response.status, \"stage\": response.stages[0].type}\n", - " )\n", - "print(pd.DataFrame(molecule_data))" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Gathering results\n", - "\n", - "Once the calculations are finished we can use BespokeFit to build a single force field file which contains all of the bespoke parameters for the ligands in this network which we can use with the RBFE protocol." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# build the command to combine all of the bespoke parameters\n", - "command = \"openff-bespoke combine --output tyk2_bespoke_ff.offxml \"\n", - "# extract the ids of the bespokefit jobs for this network\n", - "for ligand in bespoke_network.nodes:\n", - " ligand_data = ligand.to_dict()\n", - " command += f\"--id {ligand_data['molprops']['bespokefit_id']} \"\n", - "print(command)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# run the command to collect all of the results\n", - "import os\n", - "os.system(command)" + "bespoke_force_field = ForceField(\"my_bespoke_ff.offxml\")" ] }, { @@ -184,17 +52,14 @@ "source": [ "# create the OpenFE RBFE protocol using our bespoke force field\n", "from openfe.protocols.openmm_rfe import RelativeHybridTopologyProtocol\n", - "from openff.toolkit import ForceField\n", "import openfe\n", "\n", - "# load the bespokefit force field\n", - "force_field = ForceField(\"tyk2_bespoke_ff.offxml\")\n", "\n", "# create the default protocol settings\n", "settings = RelativeHybridTopologyProtocol.default_settings()\n", "# add our new force field as a string\n", "# this avoids the need to move the file around when executing the transformations\n", - "settings.forcefield_settings.small_molecule_forcefield = force_field.to_string()\n", + "settings.forcefield_settings.small_molecule_forcefield = bespoke_force_field.to_string()\n", "\n", "# create the protocol\n", "protocol = RelativeHybridTopologyProtocol(settings)\n", @@ -266,18 +131,12 @@ "\n", "So to recap the workflow can be reduced to the following steps:\n", "- Plan the RBFE network\n", - "- Submit each of the ligands in the network for processing by BespokeFit\n", "- Create a single SMIRNOFF style force field with all of the bespoke parameters for the network using the BespokeFit `combine` CLI\n", "- Store the force field as a string in the OpenFE protocol under the `settings.forcefield_settings.small_molecule_forcefield` field\n", "- Use these settings to create the protcol and create the AlchemicalNetwork following the normal steps\n", "\n", "Hopefully its clear that this strategy can be applied to any bespoke parameters you wish to add to the force field not just those from BespokeFit, simply edit your base SMIRNOFF style force field using the [OpenFF-Toolkit](https://docs.openforcefield.org/en/latest/examples/openforcefield/openff-toolkit/forcefield_modification/forcefield_modification.html#modifying-a-smirnoff-force-field) set it in the protocol and simulate! \n" ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [] } ], "metadata": { From 590ee19ab06cb05d49b3a34ee92c0c2dedc4c12d Mon Sep 17 00:00:00 2001 From: Josh Horton Date: Tue, 22 Oct 2024 11:18:21 +0100 Subject: [PATCH 3/7] add notebook review, move to cookbooks --- .../inputs => cookbook/assets}/ligand_network.graphml | 0 .../inputs => cookbook/assets}/tyk2_protein.pdb | 0 .../bespoke_parameters_showcase.ipynb | 8 ++++---- 3 files changed, 4 insertions(+), 4 deletions(-) rename {bespokefit_tutorial/inputs => cookbook/assets}/ligand_network.graphml (100%) rename {bespokefit_tutorial/inputs => cookbook/assets}/tyk2_protein.pdb (100%) rename {bespokefit_tutorial => cookbook}/bespoke_parameters_showcase.ipynb (96%) diff --git a/bespokefit_tutorial/inputs/ligand_network.graphml b/cookbook/assets/ligand_network.graphml similarity index 100% rename from bespokefit_tutorial/inputs/ligand_network.graphml rename to cookbook/assets/ligand_network.graphml diff --git a/bespokefit_tutorial/inputs/tyk2_protein.pdb b/cookbook/assets/tyk2_protein.pdb similarity index 100% rename from bespokefit_tutorial/inputs/tyk2_protein.pdb rename to cookbook/assets/tyk2_protein.pdb diff --git a/bespokefit_tutorial/bespoke_parameters_showcase.ipynb b/cookbook/bespoke_parameters_showcase.ipynb similarity index 96% rename from bespokefit_tutorial/bespoke_parameters_showcase.ipynb rename to cookbook/bespoke_parameters_showcase.ipynb index 21da62f..281e5f5 100644 --- a/bespokefit_tutorial/bespoke_parameters_showcase.ipynb +++ b/cookbook/bespoke_parameters_showcase.ipynb @@ -9,14 +9,14 @@ "This tutorial gives a step-by-step guide on the use of OpenFF-BespokeFit generated force field parameters with OpenFE protocols. Here we will focus on relative\n", "binding free energy (RBFE) calculations, but this strategy can be used with any OpenFE protocol. \n", "\n", - "Here we will aussme you have succesfully planned your RBFE campaign using OpenFE by following the [showcase](http://try.openfree.energy/) or [RBFE tutorial](https://docs.openfree.energy/en/stable/tutorials/rbfe_cli_tutorial.html#rbfe-cli-tutorial) and will be using the `TYK2` test system in this example with the planned network provided for you at `inputs/ligand_network.graphml`. You should have also already generated a set of bespoke parameters for your ligand series following the [BespokeFit production guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/getting-started/quick-start.html#production-fits) and combined the parameters into a single SMIRNOFF style `offxml` file following the gathering [results guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/users/bespoke-results.html)." + "Here we will assume you have succesfully planned your RBFE campaign using OpenFE by following the [showcase](http://try.openfree.energy/) or [RBFE tutorial](https://docs.openfree.energy/en/stable/tutorials/rbfe_cli_tutorial.html#rbfe-cli-tutorial) and will be using the `TYK2` test system in this example with the planned network provided for you at `inputs/ligand_network.graphml`. You should have also already generated a set of bespoke parameters for your ligand series following the [BespokeFit production guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/getting-started/quick-start.html#production-fits) and combined the parameters into a single SMIRNOFF style `offxml` file following the gathering [results guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/users/bespoke-results.html)." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "Before creating the OpenFE simulation inputs we first we need to lead up our planned ligand network of transformations and our bespoke force field file." + "Before creating the OpenFE simulation inputs we first we need to load up our planned ligand network of transformations and our bespoke force field file." ] }, { @@ -30,7 +30,7 @@ "\n", "# load our network file\n", "ligand_network = LigandNetwork.from_graphml(\n", - " open(\"inputs/ligand_network.graphml\", \"r\").read()\n", + " open(\"assets/ligand_network.graphml\", \"r\").read()\n", ")\n", "bespoke_force_field = ForceField(\"my_bespoke_ff.offxml\")" ] @@ -66,7 +66,7 @@ "\n", "# create the solvent and protein components\n", "solvent = openfe.SolventComponent()\n", - "protein = openfe.ProteinComponent.from_pdb_file(\"inputs/tyk2_protein.pdb\")\n", + "protein = openfe.ProteinComponent.from_pdb_file(\"assests/tyk2_protein.pdb\")\n", "\n", "# follow the tutorial to create the AlchemicalNetwork\n", "transformations = []\n", From 2895d62bb696dc39c11766e751306f6737430ab7 Mon Sep 17 00:00:00 2001 From: Josh Horton Date: Tue, 22 Oct 2024 11:21:04 +0100 Subject: [PATCH 4/7] fix path to asset files --- cookbook/bespoke_parameters_showcase.ipynb | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/cookbook/bespoke_parameters_showcase.ipynb b/cookbook/bespoke_parameters_showcase.ipynb index 281e5f5..4874af8 100644 --- a/cookbook/bespoke_parameters_showcase.ipynb +++ b/cookbook/bespoke_parameters_showcase.ipynb @@ -9,7 +9,7 @@ "This tutorial gives a step-by-step guide on the use of OpenFF-BespokeFit generated force field parameters with OpenFE protocols. Here we will focus on relative\n", "binding free energy (RBFE) calculations, but this strategy can be used with any OpenFE protocol. \n", "\n", - "Here we will assume you have succesfully planned your RBFE campaign using OpenFE by following the [showcase](http://try.openfree.energy/) or [RBFE tutorial](https://docs.openfree.energy/en/stable/tutorials/rbfe_cli_tutorial.html#rbfe-cli-tutorial) and will be using the `TYK2` test system in this example with the planned network provided for you at `inputs/ligand_network.graphml`. You should have also already generated a set of bespoke parameters for your ligand series following the [BespokeFit production guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/getting-started/quick-start.html#production-fits) and combined the parameters into a single SMIRNOFF style `offxml` file following the gathering [results guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/users/bespoke-results.html)." + "Here we will assume you have succesfully planned your RBFE campaign using OpenFE by following the [showcase](http://try.openfree.energy/) or [RBFE tutorial](https://docs.openfree.energy/en/stable/tutorials/rbfe_cli_tutorial.html#rbfe-cli-tutorial) and will be using the `TYK2` test system in this example with the planned network provided for you at `assests/ligand_network.graphml`. You should have also already generated a set of bespoke parameters for your ligand series following the [BespokeFit production guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/getting-started/quick-start.html#production-fits) and combined the parameters into a single SMIRNOFF style `offxml` file following the gathering [results guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/users/bespoke-results.html)." ] }, { @@ -32,6 +32,7 @@ "ligand_network = LigandNetwork.from_graphml(\n", " open(\"assets/ligand_network.graphml\", \"r\").read()\n", ")\n", + "# load the bespoke force field\n", "bespoke_force_field = ForceField(\"my_bespoke_ff.offxml\")" ] }, From 3ce94147fc983dfd42072cacf9c214d99a0eb7e9 Mon Sep 17 00:00:00 2001 From: Josh Horton Date: Tue, 22 Oct 2024 11:31:28 +0100 Subject: [PATCH 5/7] add more review feedback --- cookbook/bespoke_parameters_showcase.ipynb | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/cookbook/bespoke_parameters_showcase.ipynb b/cookbook/bespoke_parameters_showcase.ipynb index 4874af8..5af6b01 100644 --- a/cookbook/bespoke_parameters_showcase.ipynb +++ b/cookbook/bespoke_parameters_showcase.ipynb @@ -7,15 +7,17 @@ "# BespokeFit: Using bespoke force field parameters with OpenFE protocols\n", "\n", "This tutorial gives a step-by-step guide on the use of OpenFF-BespokeFit generated force field parameters with OpenFE protocols. Here we will focus on relative\n", - "binding free energy (RBFE) calculations, but this strategy can be used with any OpenFE protocol. \n", + "binding free energy (RBFE) calculations, but this strategy can be used with any OpenMM-based OpenFE protocol. \n", "\n", - "Here we will assume you have succesfully planned your RBFE campaign using OpenFE by following the [showcase](http://try.openfree.energy/) or [RBFE tutorial](https://docs.openfree.energy/en/stable/tutorials/rbfe_cli_tutorial.html#rbfe-cli-tutorial) and will be using the `TYK2` test system in this example with the planned network provided for you at `assests/ligand_network.graphml`. You should have also already generated a set of bespoke parameters for your ligand series following the [BespokeFit production guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/getting-started/quick-start.html#production-fits) and combined the parameters into a single SMIRNOFF style `offxml` file following the gathering [results guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/users/bespoke-results.html)." + "Here we will assume you have succesfully planned your RBFE campaign using OpenFE by following the [showcase](http://try.openfree.energy/) or [RBFE tutorial](https://docs.openfree.energy/en/stable/tutorials/rbfe_cli_tutorial.html#rbfe-cli-tutorial) and will be using the `TYK2` test system in this example with the planned network provided for you at `assests/ligand_network.graphml`. You should have also already generated a set of bespoke parameters for your ligand series following the [BespokeFit production guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/getting-started/quick-start.html#production-fits) and combined the parameters into a single SMIRNOFF style `offxml` file following the [gathering results guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/users/bespoke-results.html)." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ + "## Reading input files\n", + "\n", "Before creating the OpenFE simulation inputs we first we need to load up our planned ligand network of transformations and our bespoke force field file." ] }, @@ -136,7 +138,7 @@ "- Store the force field as a string in the OpenFE protocol under the `settings.forcefield_settings.small_molecule_forcefield` field\n", "- Use these settings to create the protcol and create the AlchemicalNetwork following the normal steps\n", "\n", - "Hopefully its clear that this strategy can be applied to any bespoke parameters you wish to add to the force field not just those from BespokeFit, simply edit your base SMIRNOFF style force field using the [OpenFF-Toolkit](https://docs.openforcefield.org/en/latest/examples/openforcefield/openff-toolkit/forcefield_modification/forcefield_modification.html#modifying-a-smirnoff-force-field) set it in the protocol and simulate! \n" + "Hopefully its clear that this strategy can be applied to any bespoke parameters you wish to add to the force field not just those from BespokeFit, simply edit your base SMIRNOFF style force field using the [OpenFF-Toolkit](https://docs.openforcefield.org/en/latest/examples/openforcefield/openff-toolkit/forcefield_modification/forcefield_modification.html#modifying-a-smirnoff-force-field), set it in the protocol and simulate! \n" ] } ], From 25e950d8070a14247e4cbd280bb3a19774fe3638 Mon Sep 17 00:00:00 2001 From: Josh Horton Date: Tue, 22 Oct 2024 11:43:31 +0100 Subject: [PATCH 6/7] fix typo --- cookbook/bespoke_parameters_showcase.ipynb | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cookbook/bespoke_parameters_showcase.ipynb b/cookbook/bespoke_parameters_showcase.ipynb index 5af6b01..c565740 100644 --- a/cookbook/bespoke_parameters_showcase.ipynb +++ b/cookbook/bespoke_parameters_showcase.ipynb @@ -9,7 +9,7 @@ "This tutorial gives a step-by-step guide on the use of OpenFF-BespokeFit generated force field parameters with OpenFE protocols. Here we will focus on relative\n", "binding free energy (RBFE) calculations, but this strategy can be used with any OpenMM-based OpenFE protocol. \n", "\n", - "Here we will assume you have succesfully planned your RBFE campaign using OpenFE by following the [showcase](http://try.openfree.energy/) or [RBFE tutorial](https://docs.openfree.energy/en/stable/tutorials/rbfe_cli_tutorial.html#rbfe-cli-tutorial) and will be using the `TYK2` test system in this example with the planned network provided for you at `assests/ligand_network.graphml`. You should have also already generated a set of bespoke parameters for your ligand series following the [BespokeFit production guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/getting-started/quick-start.html#production-fits) and combined the parameters into a single SMIRNOFF style `offxml` file following the [gathering results guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/users/bespoke-results.html)." + "Here we will assume you have succesfully planned your RBFE campaign using OpenFE by following the [showcase](http://try.openfree.energy/) or [RBFE tutorial](https://docs.openfree.energy/en/stable/tutorials/rbfe_cli_tutorial.html#rbfe-cli-tutorial) and will be using the `TYK2` test system in this example with the planned network provided for you at `assets/ligand_network.graphml`. You should have also already generated a set of bespoke parameters for your ligand series following the [BespokeFit production guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/getting-started/quick-start.html#production-fits) and combined the parameters into a single SMIRNOFF style `offxml` file following the [gathering results guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/users/bespoke-results.html)." ] }, { @@ -69,7 +69,7 @@ "\n", "# create the solvent and protein components\n", "solvent = openfe.SolventComponent()\n", - "protein = openfe.ProteinComponent.from_pdb_file(\"assests/tyk2_protein.pdb\")\n", + "protein = openfe.ProteinComponent.from_pdb_file(\"assets/tyk2_protein.pdb\")\n", "\n", "# follow the tutorial to create the AlchemicalNetwork\n", "transformations = []\n", From 8cdec69f893e56228bdc236ec38f367691280113 Mon Sep 17 00:00:00 2001 From: Josh Horton Date: Tue, 22 Oct 2024 12:27:01 +0100 Subject: [PATCH 7/7] add example bespoke force field --- cookbook/assets/bespoke-1.3.0-default.offxml | 571 +++++++++++++++++++ cookbook/bespoke_parameters_showcase.ipynb | 8 +- 2 files changed, 575 insertions(+), 4 deletions(-) create mode 100644 cookbook/assets/bespoke-1.3.0-default.offxml diff --git a/cookbook/assets/bespoke-1.3.0-default.offxml b/cookbook/assets/bespoke-1.3.0-default.offxml new file mode 100644 index 0000000..5feffda --- /dev/null +++ b/cookbook/assets/bespoke-1.3.0-default.offxml @@ -0,0 +1,571 @@ + + + The Open Force Field Initiative + 2020-10-21 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/cookbook/bespoke_parameters_showcase.ipynb b/cookbook/bespoke_parameters_showcase.ipynb index c565740..eb3ea93 100644 --- a/cookbook/bespoke_parameters_showcase.ipynb +++ b/cookbook/bespoke_parameters_showcase.ipynb @@ -9,7 +9,7 @@ "This tutorial gives a step-by-step guide on the use of OpenFF-BespokeFit generated force field parameters with OpenFE protocols. Here we will focus on relative\n", "binding free energy (RBFE) calculations, but this strategy can be used with any OpenMM-based OpenFE protocol. \n", "\n", - "Here we will assume you have succesfully planned your RBFE campaign using OpenFE by following the [showcase](http://try.openfree.energy/) or [RBFE tutorial](https://docs.openfree.energy/en/stable/tutorials/rbfe_cli_tutorial.html#rbfe-cli-tutorial) and will be using the `TYK2` test system in this example with the planned network provided for you at `assets/ligand_network.graphml`. You should have also already generated a set of bespoke parameters for your ligand series following the [BespokeFit production guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/getting-started/quick-start.html#production-fits) and combined the parameters into a single SMIRNOFF style `offxml` file following the [gathering results guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/users/bespoke-results.html)." + "Here we will assume you have succesfully planned your RBFE campaign using OpenFE by following the [showcase](http://try.openfree.energy/) or [RBFE tutorial](https://docs.openfree.energy/en/stable/tutorials/rbfe_cli_tutorial.html#rbfe-cli-tutorial) and will be using the `TYK2` test system in this example with the planned network provided for you at `assets/ligand_network.graphml`. You should have also already generated a set of bespoke parameters for your ligand series following the [BespokeFit production guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/getting-started/quick-start.html#production-fits) and combined the parameters into a single SMIRNOFF style `offxml` file following the [gathering results guide](https://docs.openforcefield.org/projects/bespokefit/en/latest/users/bespoke-results.html) an example bespoke force field is provied for you at `assets/bespoke-1.3.0-default.offxml`." ] }, { @@ -35,7 +35,7 @@ " open(\"assets/ligand_network.graphml\", \"r\").read()\n", ")\n", "# load the bespoke force field\n", - "bespoke_force_field = ForceField(\"my_bespoke_ff.offxml\")" + "bespoke_force_field = ForceField(\"assets/bespoke-1.3.0-default.offxml\")" ] }, { @@ -49,7 +49,7 @@ }, { "cell_type": "code", - "execution_count": 13, + "execution_count": 2, "metadata": {}, "outputs": [], "source": [ @@ -112,7 +112,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 3, "metadata": {}, "outputs": [], "source": [