From 9a14c267c128f9bf87825f0d826fbebc750bb1c7 Mon Sep 17 00:00:00 2001 From: finlayclark Date: Mon, 21 Oct 2024 10:05:51 +0100 Subject: [PATCH 01/18] Handle charge-chaning with coalchemical ion Charge is detected from input files and the config is checked to ensure that PME is being used. --- a3fe/_version.py | 2 +- a3fe/run/_utils.py | 6 +++++ a3fe/run/leg.py | 56 ++++++++++++++++++++++++----------------- a3fe/run/system_prep.py | 29 ++++++++------------- docs/CHANGELOG.rst | 4 +++ 5 files changed, 54 insertions(+), 43 deletions(-) diff --git a/a3fe/_version.py b/a3fe/_version.py index ae73625..d3ec452 100644 --- a/a3fe/_version.py +++ b/a3fe/_version.py @@ -1 +1 @@ -__version__ = "0.1.3" +__version__ = "0.2.0" diff --git a/a3fe/run/_utils.py b/a3fe/run/_utils.py index a53bbdc..37a06fc 100644 --- a/a3fe/run/_utils.py +++ b/a3fe/run/_utils.py @@ -27,6 +27,12 @@ def check_has_wat_and_box(system: _BSS._SireWrappers._system.System) -> None: # if system.nWaterMolecules() == 0: raise ValueError("System does not have water.") +def get_single_mol(system: _BSS._SireWrappers._system.System, mol_name: str) -> BSS._SireWrappers._molecule.Molecule: # type: ignore + """Get a single molecule from a BSS system.""" + mols = system.search(f"resname {mol_name}").molecules() + if len(mols) != 1: + raise ValueError(f"Expected 1 molecule with name {mol_name}, got {len(mols)}") + return mols[0] def get_simtime( sim_runner: "SimulationRunner", # noqa: F821 diff --git a/a3fe/run/leg.py b/a3fe/run/leg.py index 5f01a6b..eae6ed7 100644 --- a/a3fe/run/leg.py +++ b/a3fe/run/leg.py @@ -28,6 +28,7 @@ from . import system_prep as _system_prep from ._restraint import A3feRestraint as _A3feRestraint from ._simulation_runner import SimulationRunner as _SimulationRunner +from ._utils import get_single_mol as _get_single_mol from ._virtual_queue import Job as _Job from ._virtual_queue import VirtualQueue as _VirtualQueue from .enums import LegType as _LegType @@ -715,6 +716,27 @@ def write_input_files( config: SystemPreparationConfig Configuration object for the setup of the leg. """ + # Get the charge of the ligand + lig = _get_single_mol(pre_equilibrated_system, "LIG") + lig_charge = round(lig.charge().value()) + + # If we have a charged ligand, make sure that SOMD is using PME + if lig_charge != 0: + try: + cuttoff_type = _read_simfile_option(f"{self.input_dir}/template_config.cfg", "cutoff type") + except ValueError: # Will get this if the option is not present (but the default is not PME) + cuttoff_type = None + if cuttoff_type != "PME": + raise ValueError( + f"The ligand has a non-zero charge ({lig_charge}), so SOMD must use PME for the electrostatics. " + "Please set the 'cutoff type' option in the somd.cfg file to 'PME'." + ) + + self._logger.info(f"Ligand has charge {lig_charge}. Using co-alchemical ion approach to maintain neutrality.") + + # Figure out where the ligand is in the system + perturbed_resnum = pre_equilibrated_system.getIndex(lig) + 1 + # Dummy values get overwritten later dummy_runtime = 0.001 # ns dummy_lam_vals = [0.0] @@ -775,14 +797,6 @@ def write_input_files( # by BSS, as well as the restraints options _shutil.copy(f"{self.input_dir}/template_config.cfg", stage_input_dir) - # Read simfile options - perturbed_resnum = _read_simfile_option( - f"{stage_input_dir}/somd.cfg", "perturbed residue number" - ) - # Temporary fix for BSS bug - perturbed residue number is wrong, but since we always add the - # ligand first to the system, this should always be 1 anyway - # TODO: Fix this - raise BSS issue - perturbed_resnum = "1" try: use_boresch_restraints = _read_simfile_option( f"{stage_input_dir}/somd.cfg", "use boresch restraints" @@ -798,21 +812,17 @@ def write_input_files( turn_on_receptor_ligand_restraints_mode = False # Now write simfile options - _write_simfile_option( - f"{stage_input_dir}/template_config.cfg", - "perturbed residue number", - perturbed_resnum, - ) - _write_simfile_option( - f"{stage_input_dir}/template_config.cfg", - "use boresch restraints", - str(use_boresch_restraints), - ) - _write_simfile_option( - f"{stage_input_dir}/template_config.cfg", - "turn on receptor-ligand restraints mode", - str(turn_on_receptor_ligand_restraints_mode), - ) + options_to_write = {"perturbed_residue number": str(perturbed_resnum), + "use boresch restraints": use_boresch_restraints, + "turn on receptor-ligand restraints mode": turn_on_receptor_ligand_restraints_mode, + # This automatically uses the co-alchemical ion approach when there is a charge difference + "charge difference": str(-lig_charge), + } + + for option, value in options_to_write.items(): + _write_simfile_option( + f"{stage_input_dir}/template_config.cfg", option, value + ) # Now overwrite the SOMD generated config file with the updated template _subprocess.run( diff --git a/a3fe/run/system_prep.py b/a3fe/run/system_prep.py index 4cb0ba5..c4e564f 100644 --- a/a3fe/run/system_prep.py +++ b/a3fe/run/system_prep.py @@ -36,10 +36,6 @@ class SystemPreparationConfig(_BaseModel): Whether to use SLURM for the preparation. forcefields : dict Forcefields to use for the ligand, protein, and water. - lig_net_charge : int - Net charge of the ligand. It is not recommended to use A3FE for charged ligands - as it uses reaction field electrostatics and does not keep the box netural or apply - corrections. Run at your own risk! water_model : str Water model to use. ion_conc : float @@ -77,7 +73,6 @@ class SystemPreparationConfig(_BaseModel): "protein": "ff14SB", "water": "tip3p", } - lig_net_charge: int = _Field(0, ge=-5, le=5) water_model: str = "tip3p" ion_conc: float = _Field(0.15, ge=0, lt=1) # M steps: int = _Field(1000, gt=0, lt=100_000) # This is the default for _BSS @@ -182,18 +177,6 @@ class SystemPreparationConfig(_BaseModel): }, } - @_field_validator("lig_net_charge") - def validate_lig_net_charge(lig_net_charge: int) -> int: - """Validator for the ligand net charge.""" - if lig_net_charge != 0: - # Raise a user warning if the ligand is charged - _warnings.warn( - "Warning: A3FE uses reaction field electrostatics and does not keep the box neutral or apply corrections. " - "This can lead to artefacts in the results. Run charged ligands at your own risk!" - ) - - return lig_net_charge - class Config: """ Pydantic model configuration. @@ -316,10 +299,18 @@ def parameterise_input( lig_sys = _BSS.IO.readMolecules(f"{input_dir}/ligand.sdf") # Ensure that the ligand is named "LIG" _rename_lig(lig_sys, "LIG") + # Check charge of the ligand + lig = lig_sys[0] + lig_charge = round(lig.charge().value()) + if lig_charge != 0: + _warnings.warn( + f"Ligand has a charge of {lig_charge}. Co-alchemical ion approach will be used." + " Ensure that your box is large enough to avoid artefacts." + ) param_lig = _BSS.Parameters.parameterise( - molecule=lig_sys[0], + molecule=lig, forcefield=cfg.forcefields["ligand"], - net_charge=cfg.lig_net_charge, + net_charge=lig_charge, ).getMolecule() # If bound, then parameterise the protein and waters and add to the system diff --git a/docs/CHANGELOG.rst b/docs/CHANGELOG.rst index 5741ad0..473d452 100644 --- a/docs/CHANGELOG.rst +++ b/docs/CHANGELOG.rst @@ -2,6 +2,10 @@ Change Log =============== +0.2.0 +==================== +- Added ability to run charged compounds using the co-alchemical ion approach. Ligand net charge is detected from the input files and the config is checked to ensure that PME is used for electrostatics. + 0.1.3 ==================== From 7ea3013ba88276a64c507fe42378a47c6a354e59 Mon Sep 17 00:00:00 2001 From: finlayclark Date: Mon, 21 Oct 2024 10:08:52 +0100 Subject: [PATCH 02/18] Use any when checking truth of list --- a3fe/run/calc_set.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/a3fe/run/calc_set.py b/a3fe/run/calc_set.py index 4e24e0b..e746829 100644 --- a/a3fe/run/calc_set.py +++ b/a3fe/run/calc_set.py @@ -270,7 +270,7 @@ def analyse(self, exp_dgs_path: str, offset: bool) -> None: ) # Carry out MBAR analysis if it has not been done already - if calc._delta_g is None: + if any(calc._delta_g is None): calc.analyse() # Get the confidence interval From 86f4e861c3b1bee5548feb5e8003370e5464e30b Mon Sep 17 00:00:00 2001 From: finlayclark Date: Mon, 21 Oct 2024 10:11:04 +0100 Subject: [PATCH 03/18] Move excessive logging info output to debug --- a3fe/run/simulation.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/a3fe/run/simulation.py b/a3fe/run/simulation.py index 363ac94..5fae8f9 100644 --- a/a3fe/run/simulation.py +++ b/a3fe/run/simulation.py @@ -230,7 +230,7 @@ def _select_input_files(self) -> None: elif len(rst7_files) > 1: # Rename the rst7 file for this run to somd.rst7 and delete any other # rst7 files - self._logger.info("Multiple rst7 files found - renaming") + self._logger.debug("Multiple rst7 files found - renaming") _subprocess.run( [ "mv", @@ -263,7 +263,7 @@ def _select_input_files(self) -> None: for file in unwanted_rest_files: _subprocess.run(["rm", file]) else: - self._logger.info("No restraint file found") + self._logger.debug("No restraint file found") def _update_simfile(self) -> None: """Set the lambda value in the simulation file, as well as some @@ -314,7 +314,7 @@ def _get_slurm_file_base(self) -> None: slurm_file = _os.path.join(self.input_dir, "run_somd.sh") self.slurm_file_base = _get_slurm_file_base(slurm_file) - self._logger.info(f"Found slurm output file basename: {self.slurm_file_base}") + self._logger.debug(f"Found slurm output file basename: {self.slurm_file_base}") def run(self, runtime: float = 2.5) -> None: """ From 88f6ea5a2cbb297202f0a4f8220f0bfafcb02349 Mon Sep 17 00:00:00 2001 From: finlayclark Date: Fri, 25 Oct 2024 14:10:51 +0100 Subject: [PATCH 04/18] Remove incorrect addition of --- a3fe/run/calc_set.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/a3fe/run/calc_set.py b/a3fe/run/calc_set.py index e746829..4e24e0b 100644 --- a/a3fe/run/calc_set.py +++ b/a3fe/run/calc_set.py @@ -270,7 +270,7 @@ def analyse(self, exp_dgs_path: str, offset: bool) -> None: ) # Carry out MBAR analysis if it has not been done already - if any(calc._delta_g is None): + if calc._delta_g is None: calc.analyse() # Get the confidence interval From 86ed03fe988372657fe06648490cd5b530600c4f Mon Sep 17 00:00:00 2001 From: finlayclark Date: Mon, 28 Oct 2024 10:16:11 +0000 Subject: [PATCH 05/18] Get username with getpass, rather than through USER env var --- a3fe/run/_virtual_queue.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/a3fe/run/_virtual_queue.py b/a3fe/run/_virtual_queue.py index 4bdb941..dde699c 100644 --- a/a3fe/run/_virtual_queue.py +++ b/a3fe/run/_virtual_queue.py @@ -1,5 +1,6 @@ """Utilities for the Ensemble, Window, and Simulation Classes""" +import getpass as _getpass import glob as _glob import logging as _logging import os as _os @@ -201,7 +202,7 @@ def _read_slurm_queue_inner() -> _List[int]: to the decorator""" # Get job ids of currently running jobs. This assumes no array jobs. commands = [ - ["squeue", "-h", "-u", _os.getenv("USER")], + ["squeue", "-h", "-u", _getpass.getuser()], ["awk", "{print $1}"], ["grep", "-v", "-E", "'\\[|_'"], ["paste", "-s", "-d,", "-"], From fbaa95904a6a47842c2f291ec39e29ff8084eb5d Mon Sep 17 00:00:00 2001 From: finlayclark Date: Mon, 28 Oct 2024 10:16:48 +0000 Subject: [PATCH 06/18] Ruff formatting --- a3fe/run/_utils.py | 6 +++++- a3fe/run/leg.py | 23 ++++++++++++++--------- a3fe/run/system_prep.py | 2 +- 3 files changed, 20 insertions(+), 11 deletions(-) diff --git a/a3fe/run/_utils.py b/a3fe/run/_utils.py index 37a06fc..7c50842 100644 --- a/a3fe/run/_utils.py +++ b/a3fe/run/_utils.py @@ -27,13 +27,17 @@ def check_has_wat_and_box(system: _BSS._SireWrappers._system.System) -> None: # if system.nWaterMolecules() == 0: raise ValueError("System does not have water.") -def get_single_mol(system: _BSS._SireWrappers._system.System, mol_name: str) -> BSS._SireWrappers._molecule.Molecule: # type: ignore + +def get_single_mol( + system: _BSS._SireWrappers._system.System, mol_name: str +) -> BSS._SireWrappers._molecule.Molecule: # type: ignore """Get a single molecule from a BSS system.""" mols = system.search(f"resname {mol_name}").molecules() if len(mols) != 1: raise ValueError(f"Expected 1 molecule with name {mol_name}, got {len(mols)}") return mols[0] + def get_simtime( sim_runner: "SimulationRunner", # noqa: F821 run_nos: _Optional[_List[int]] = None, diff --git a/a3fe/run/leg.py b/a3fe/run/leg.py index eae6ed7..401a152 100644 --- a/a3fe/run/leg.py +++ b/a3fe/run/leg.py @@ -723,8 +723,10 @@ def write_input_files( # If we have a charged ligand, make sure that SOMD is using PME if lig_charge != 0: try: - cuttoff_type = _read_simfile_option(f"{self.input_dir}/template_config.cfg", "cutoff type") - except ValueError: # Will get this if the option is not present (but the default is not PME) + cuttoff_type = _read_simfile_option( + f"{self.input_dir}/template_config.cfg", "cutoff type" + ) + except ValueError: # Will get this if the option is not present (but the default is not PME) cuttoff_type = None if cuttoff_type != "PME": raise ValueError( @@ -732,7 +734,9 @@ def write_input_files( "Please set the 'cutoff type' option in the somd.cfg file to 'PME'." ) - self._logger.info(f"Ligand has charge {lig_charge}. Using co-alchemical ion approach to maintain neutrality.") + self._logger.info( + f"Ligand has charge {lig_charge}. Using co-alchemical ion approach to maintain neutrality." + ) # Figure out where the ligand is in the system perturbed_resnum = pre_equilibrated_system.getIndex(lig) + 1 @@ -812,12 +816,13 @@ def write_input_files( turn_on_receptor_ligand_restraints_mode = False # Now write simfile options - options_to_write = {"perturbed_residue number": str(perturbed_resnum), - "use boresch restraints": use_boresch_restraints, - "turn on receptor-ligand restraints mode": turn_on_receptor_ligand_restraints_mode, - # This automatically uses the co-alchemical ion approach when there is a charge difference - "charge difference": str(-lig_charge), - } + options_to_write = { + "perturbed_residue number": str(perturbed_resnum), + "use boresch restraints": use_boresch_restraints, + "turn on receptor-ligand restraints mode": turn_on_receptor_ligand_restraints_mode, + # This automatically uses the co-alchemical ion approach when there is a charge difference + "charge difference": str(-lig_charge), + } for option, value in options_to_write.items(): _write_simfile_option( diff --git a/a3fe/run/system_prep.py b/a3fe/run/system_prep.py index c4e564f..c4c889b 100644 --- a/a3fe/run/system_prep.py +++ b/a3fe/run/system_prep.py @@ -305,7 +305,7 @@ def parameterise_input( if lig_charge != 0: _warnings.warn( f"Ligand has a charge of {lig_charge}. Co-alchemical ion approach will be used." - " Ensure that your box is large enough to avoid artefacts." + " Ensure that your box is large enough to avoid artefacts." ) param_lig = _BSS.Parameters.parameterise( molecule=lig, From 8524e766bad1dd1fe40152aa0aa8908dacbd0f9d Mon Sep 17 00:00:00 2001 From: finlayclark Date: Mon, 18 Nov 2024 20:12:21 +0000 Subject: [PATCH 07/18] Avoid passing net_charge argument when using OFF --- a3fe/run/system_prep.py | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/a3fe/run/system_prep.py b/a3fe/run/system_prep.py index c4e564f..b901cac 100644 --- a/a3fe/run/system_prep.py +++ b/a3fe/run/system_prep.py @@ -307,11 +307,13 @@ def parameterise_input( f"Ligand has a charge of {lig_charge}. Co-alchemical ion approach will be used." " Ensure that your box is large enough to avoid artefacts." ) - param_lig = _BSS.Parameters.parameterise( - molecule=lig, - forcefield=cfg.forcefields["ligand"], - net_charge=lig_charge, - ).getMolecule() + + # Only include ligand charge if we're using gaff (OpenFF doesn't need it) + param_args = {"molecule": lig, "forcefield": cfg.forcefields["ligand"]} + if "gaff" in cfg.forcefields["ligand"]: + param_args["net_charge"] = lig_charge + + param_lig = _BSS.Parameters.parameterise(**param_args).getMolecule() # If bound, then parameterise the protein and waters and add to the system if leg_type == _LegType.BOUND: From 10c17804480cd53105d699476d8949107a04bd78 Mon Sep 17 00:00:00 2001 From: finlayclark Date: Mon, 18 Nov 2024 20:13:10 +0000 Subject: [PATCH 08/18] Add docs discussing charge-changing perturbations --- docs/guides.rst | 11 +++++++++++ docs/warnings.rst | 2 +- 2 files changed, 12 insertions(+), 1 deletion(-) diff --git a/docs/guides.rst b/docs/guides.rst index 4fc5efc..1eebc6f 100644 --- a/docs/guides.rst +++ b/docs/guides.rst @@ -261,3 +261,14 @@ You can run sets of calculations using the :class:`a3fe.run.CalcSet` class. To d calc_set.analyse(exp_dgs_path = "input/exp_dgs.csv", offset = False) calc_set.save() +ABFE with Charged Ligands +************************* + +Since A3FE 0.2.0, ABFE calculations with charged ligands are supported using a co-alchemical ion approach. The charge of the ligand will be automatically detected, assuming that this is correctly specified in the input sdf. The only change in the input required is that the use of PME, rather than reaction field electrostatics, should be specified in ``template_config.cfg`` as e.g.: + +.. code-block:: bash + + ### Non-Bonded Interactions ### + cutoff type = PME + cutoff distance = 10 * angstrom + diff --git a/docs/warnings.rst b/docs/warnings.rst index 3f5b7d9..ea917b7 100644 --- a/docs/warnings.rst +++ b/docs/warnings.rst @@ -1,4 +1,4 @@ Warnings ======== - - We do no recommend running ABFE calculations with membrane proteins using the current version of ``a3fe``. This is because SOMD (Sire/ OpenMM Molecular Dynamics, part of Sire) is used for the free energy calculations (after setup with GROMACS), and currently SOMD doesn't support PME and uses an isotropic barostat. We plan to implement support for ABFE with GROMACS in the future. \ No newline at end of file + - We do no recommend running ABFE calculations with membrane proteins using the current version of ``a3fe``. This is because SOMD (Sire/ OpenMM Molecular Dynamics, part of Sire) is used for the free energy calculations (after setup with GROMACS), and currently SOMD uses an isotropic barostat. We plan to implement support for ABFE with GROMACS in the future. \ No newline at end of file From 3481cc09f3d6510c00aa4507c1f28d89b272c410 Mon Sep 17 00:00:00 2001 From: finlayclark Date: Mon, 18 Nov 2024 20:24:02 +0000 Subject: [PATCH 09/18] Revert "Remove redundant is_equilibrated method" Turns out this wasn't redundant... Sloppy error which should have been prevented by a test using this functionality. This reverts commit 37de9213803270f64bf60d674f0c5099f51d0bb9. --- a3fe/run/_simulation_runner.py | 24 ++++++++++++++++++++++++ a3fe/run/lambda_window.py | 20 ++++++++++++++++++++ 2 files changed, 44 insertions(+) diff --git a/a3fe/run/_simulation_runner.py b/a3fe/run/_simulation_runner.py index 78d5ddc..3178ceb 100644 --- a/a3fe/run/_simulation_runner.py +++ b/a3fe/run/_simulation_runner.py @@ -701,6 +701,30 @@ def failed_simulations(self) -> _List[SimulationRunner]: for failure in sub_sim_runner.failed_simulations ] + def is_equilibrated(self, run_nos: _Optional[_List[int]] = None) -> bool: + f""" + Whether the {self.__class__.__name__} is equilibrated. This updates + the _equilibrated and _equil_time attributes of the lambda windows, + which are accessed by the equilibrated and equil_time properties. + + Parameters + ---------- + run_nos : List[int], Optional, default=None + A list of the run numbers to check for equilibration. If None, all runs are analysed. + + Returns + ------- + equilibrated : bool + Whether the {self.__class__.__name__} is equilibrated. + """ + run_nos = self._get_valid_run_nos(run_nos) + return all( + [ + sub_sim_runner.is_equilibrated(run_nos=run_nos) + for sub_sim_runner in self._sub_sim_runners + ] + ) + @property def equilibrated(self) -> float: f"""Whether the {self.__class__.__name__} is equilibrated.""" diff --git a/a3fe/run/lambda_window.py b/a3fe/run/lambda_window.py index 73edfe1..e1722e4 100644 --- a/a3fe/run/lambda_window.py +++ b/a3fe/run/lambda_window.py @@ -261,6 +261,26 @@ def get_tot_gpu_time(self, run_nos: _Optional[_List[int]] = None) -> float: run_nos = self._get_valid_run_nos(run_nos) return sum([self.sims[run_no - 1].get_tot_gpu_time() for run_no in run_nos]) + def is_equilibrated(self, run_nos: _Optional[_List[int]] = None) -> bool: + """ + Check if the ensemble of simulations at the lambda window is + equilibrated, based on the run numbers specified and the + equilibration detection method. Store the equilibration status + and time in private variables if so. + + Parameters + ---------- + run_nos : List[int], Optional, default: None + The run numbers to equilibration detection. If None, all runs will be used. + + Returns + ------- + equilibrated : bool + True if the simulation is equilibrated, False otherwise. + """ + self._equilibrated, self._equil_time = self.check_equil(self, run_nos=run_nos) + return self._equilibrated + @property def equilibrated(self) -> bool: """Whether equilibration has been achieved.""" From 931eba97b0bd437e4d33670beb0728e90830709c Mon Sep 17 00:00:00 2001 From: finlayclark Date: Mon, 18 Nov 2024 21:30:31 +0000 Subject: [PATCH 10/18] Add parameterisation tests --- a3fe/tests/conftest.py | 30 +++++++++++++++++ a3fe/tests/test_run.py | 73 ++++++++++++++++++++++++++++++++++++++++++ docs/CHANGELOG.rst | 5 +++ 3 files changed, 108 insertions(+) diff --git a/a3fe/tests/conftest.py b/a3fe/tests/conftest.py index 2bc4010..3502ebc 100644 --- a/a3fe/tests/conftest.py +++ b/a3fe/tests/conftest.py @@ -81,6 +81,36 @@ def calc(): yield calc +@pytest.fixture(scope="session") +def t4l_calc(): + """ + Create a calculation using the quickly-parametrised T4L system. + The preparation stage is STRUCTURES_ONLY, and this is used for + testing parameterisation. + """ + with TemporaryDirectory() as dirname: + # Copy T4L structure files + subprocess.run( + ["cp", "-r", "a3fe/data/t4l_input", os.path.join(dirname, "input")], + check=True, + ) + + # Copy over remaining input files + for file in ["run_somd.sh", "template_config.cfg"]: + subprocess.run( + ["cp", os.path.join("a3fe/data/example_run_dir/input/", file), os.path.join(dirname, "input")], + check=True, + ) + + calc = a3.Calculation( + base_dir=dirname, + ) + calc._dump() + + yield calc + + + @pytest.fixture(scope="session") def complex_sys(): """Create a complex system object to use in tests""" diff --git a/a3fe/tests/test_run.py b/a3fe/tests/test_run.py index bb31eaf..8f99962 100644 --- a/a3fe/tests/test_run.py +++ b/a3fe/tests/test_run.py @@ -185,6 +185,79 @@ def test_simulation_runner_iterator(restrain_stage): assert sim_runner.base_dir == base_dirs[i] +def test_parameterisation_free(t4l_calc): + """Test that the parameterisation of benzene works as expected.""" + + leg_type = a3.LegType.FREE + free_leg = a3.Leg(leg_type=leg_type, base_dir=t4l_calc.base_dir) + + try: + # We need to save the config to the input directory + a3.SystemPreparationConfig(forcefields={'ligand': 'gaff2', 'protein': 'ff14SB', 'water': 'tip3p'}).save_pickle(t4l_calc.input_dir, leg_type) + # Parameterise benzene + free_leg.parameterise_input(slurm=False) + + # Check that the expected files are produced + expected_files = ["free_param.rst7", "free_param.prm7"] + assert all([file in os.listdir(free_leg.input_dir) for file in expected_files]) + + # Check that the ligand is uncharged + bss_lig = BSS.IO.readMolecules(f"{free_leg.input_dir}/free_param.*")[0] + assert bss_lig.charge().value() == 0 + + # Check that they have properties that only charged molecules should have + expected_properties = ["charge", "LJ"] + assert all([prop in bss_lig._sire_object.property_keys() for prop in expected_properties]) + + # Check that the charge on the first atom is as expected + assert pytest.approx(bss_lig.getAtoms()[0].charge().value(), abs=1e-6) == -0.1300 + + # Always delete Leg.pkl + finally: + os.remove(f"{free_leg.base_dir}/Leg.pkl") + + + +def test_parameterisation_bound(t4l_calc): + """Test that the parameterisation of benzene and T4L works as expected.""" + leg_type = a3.LegType.BOUND + bound_leg = a3.Leg(leg_type=leg_type, base_dir=t4l_calc.base_dir) + + try: + # We need to save the config to the input directory + a3.SystemPreparationConfig(forcefields={'ligand': 'gaff2', 'protein': 'ff14SB', 'water': 'tip3p'}).save_pickle(t4l_calc.input_dir, leg_type) + # Parameterise benzene + assert leg_type == a3.LegType.BOUND + assert bound_leg.leg_type == leg_type + bound_leg.parameterise_input(slurm=False) + + # Check that the expected files are produced + expected_files = ["bound_param.rst7", "bound_param.prm7"] + assert all([file in os.listdir(bound_leg.input_dir) for file in expected_files]) + + # Check that the ligand is uncharged + bss_sys = BSS.IO.readMolecules(f"{bound_leg.input_dir}/bound_param.*") + bss_lig = bss_sys[0] + assert bss_lig.charge().value() == 0 + + # Check that they have properties that only charged molecules should have + expected_properties = ["charge", "LJ"] + assert all([prop in bss_lig._sire_object.property_keys() for prop in expected_properties]) + + # Check that the charge on the first atom is as expected + assert pytest.approx(bss_lig.getAtoms()[0].charge().value(), abs=1e-6) == -0.1300 + + # Check that the protein has +9 charge + bss_prot = bss_sys[1] + assert round(bss_prot.charge().value()) == 9 + + # Always delete Leg.pkl + finally: + os.remove(f"{bound_leg.base_dir}/Leg.pkl") + + + + class TestCalcSetup: """ Test the setup of a calculation and all sub-simulation runners. diff --git a/docs/CHANGELOG.rst b/docs/CHANGELOG.rst index 5741ad0..d1ccf32 100644 --- a/docs/CHANGELOG.rst +++ b/docs/CHANGELOG.rst @@ -2,6 +2,11 @@ Change Log =============== +0.2.0 +==================== + +- Added parameterisation tests. + 0.1.3 ==================== From 75297b0e490c174efcb7b07b078a4ef6b348deb3 Mon Sep 17 00:00:00 2001 From: finlayclark Date: Mon, 18 Nov 2024 21:32:28 +0000 Subject: [PATCH 11/18] Update changelog --- docs/CHANGELOG.rst | 2 ++ 1 file changed, 2 insertions(+) diff --git a/docs/CHANGELOG.rst b/docs/CHANGELOG.rst index 473d452..dc7f0ff 100644 --- a/docs/CHANGELOG.rst +++ b/docs/CHANGELOG.rst @@ -4,7 +4,9 @@ Change Log 0.2.0 ==================== + - Added ability to run charged compounds using the co-alchemical ion approach. Ligand net charge is detected from the input files and the config is checked to ensure that PME is used for electrostatics. +- Fixed bug arising from incorrect removal of "is_equilibrated" method (37de921) 0.1.3 ==================== From 831e48de572db22422114c1524a7d92097e08675 Mon Sep 17 00:00:00 2001 From: finlayclark Date: Mon, 18 Nov 2024 21:35:17 +0000 Subject: [PATCH 12/18] Update changelog --- docs/CHANGELOG.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/docs/CHANGELOG.rst b/docs/CHANGELOG.rst index 1ffea14..b1c3a84 100644 --- a/docs/CHANGELOG.rst +++ b/docs/CHANGELOG.rst @@ -8,6 +8,7 @@ Change Log - Added ability to run charged compounds using the co-alchemical ion approach. Ligand net charge is detected from the input files and the config is checked to ensure that PME is used for electrostatics. - Added parameterisation tests. - Fixed bug arising from incorrect removal of "is_equilibrated" method (37de921) +- Made detection of username more robust (see https://github.com/michellab/a3fe/issues/8) 0.1.3 ==================== From 5ce74793b32629c378dd53e2a2da212baed63785 Mon Sep 17 00:00:00 2001 From: finlayclark Date: Mon, 18 Nov 2024 21:35:42 +0000 Subject: [PATCH 13/18] Add input required for parameterisation tests --- a3fe/data/t4l_input/README.md | 1 + a3fe/data/t4l_input/ligand.sdf | 30 + a3fe/data/t4l_input/protein.pdb | 2639 +++++++++++++++++++++++++++++++ 3 files changed, 2670 insertions(+) create mode 100644 a3fe/data/t4l_input/README.md create mode 100644 a3fe/data/t4l_input/ligand.sdf create mode 100644 a3fe/data/t4l_input/protein.pdb diff --git a/a3fe/data/t4l_input/README.md b/a3fe/data/t4l_input/README.md new file mode 100644 index 0000000..5e56085 --- /dev/null +++ b/a3fe/data/t4l_input/README.md @@ -0,0 +1 @@ +Benzene and T4L input for parameterisation testing. Nice for testing as benzene is small and rapid to parameterise. diff --git a/a3fe/data/t4l_input/ligand.sdf b/a3fe/data/t4l_input/ligand.sdf new file mode 100644 index 0000000..1b8afcd --- /dev/null +++ b/a3fe/data/t4l_input/ligand.sdf @@ -0,0 +1,30 @@ +ligand.pdb + OpenBabel08292314213D + + 12 12 0 0 0 0 0 0 0 0999 V2000 + -32.9690 6.1960 2.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + -32.9450 7.0460 3.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -33.7190 6.7980 5.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -34.5400 5.6800 5.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + -34.5450 4.8250 4.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 + -33.7870 5.0690 2.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 + -32.3899 6.3954 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -32.3412 7.8825 3.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -33.6793 7.4388 5.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -35.1351 5.4859 5.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -35.1357 3.9793 4.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -33.8263 4.4245 2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 2 1 0 0 0 0 + 1 7 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 8 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 12 1 0 0 0 0 +M END +$$$$ diff --git a/a3fe/data/t4l_input/protein.pdb b/a3fe/data/t4l_input/protein.pdb new file mode 100644 index 0000000..fa85b60 --- /dev/null +++ b/a3fe/data/t4l_input/protein.pdb @@ -0,0 +1,2639 @@ +REMARK Created by http://biophysics.cs.vt.edu/H++ +ATOM 1 N MET 1 -17.015 -3.198 8.833 0.1592 1.5500 N +ATOM 2 H1 MET 1 -17.499 -3.747 8.137 0.1984 1.3000 H +ATOM 3 H2 MET 1 -16.058 -3.046 8.547 0.1984 1.3000 H +ATOM 4 H3 MET 1 -17.025 -3.687 9.718 0.1984 1.3000 H +ATOM 5 CA MET 1 -17.680 -1.915 8.990 0.0221 1.7000 C +ATOM 6 HA MET 1 -17.108 -1.321 9.691 0.1116 1.2000 H +ATOM 7 CB MET 1 -17.704 -1.151 7.670 0.0865 1.7000 C +ATOM 8 HB2 MET 1 -16.744 -1.269 7.188 0.0125 1.2000 H +ATOM 9 HB3 MET 1 -18.356 -1.733 7.035 0.0125 1.2000 H +ATOM 10 CG MET 1 -18.342 0.205 7.812 0.0334 1.7000 C +ATOM 11 HG2 MET 1 -18.666 0.480 6.851 0.0292 1.2000 H +ATOM 12 HG3 MET 1 -19.190 0.320 8.467 0.0292 1.2000 H +ATOM 13 SD MET 1 -17.069 1.411 8.088 -0.2774 1.8000 S +ATOM 14 CE MET 1 -16.073 0.894 6.671 -0.0341 1.7000 C +ATOM 15 HE1 MET 1 -15.370 1.691 6.463 0.0597 1.2000 H +ATOM 16 HE2 MET 1 -15.405 0.074 6.929 0.0597 1.2000 H +ATOM 17 HE3 MET 1 -16.685 0.673 5.797 0.0597 1.2000 H +ATOM 18 C MET 1 -19.093 -2.031 9.528 0.6123 1.7000 C +ATOM 19 O MET 1 -19.828 -2.998 9.287 -0.5713 1.5000 O +ATOM 20 N ASN 2 -19.472 -1.019 10.291 -0.4157 1.5500 N +ATOM 21 H ASN 2 -18.830 -0.256 10.462 0.2719 1.3000 H +ATOM 22 CA ASN 2 -20.807 -0.908 10.848 0.0143 1.7000 C +ATOM 23 HA ASN 2 -21.534 -1.398 10.198 0.1048 1.2000 H +ATOM 24 CB ASN 2 -20.846 -1.562 12.256 -0.2041 1.7000 C +ATOM 25 HB2 ASN 2 -21.847 -1.465 12.678 0.0797 1.2000 H +ATOM 26 HB3 ASN 2 -20.645 -2.629 12.146 0.0797 1.2000 H +ATOM 27 CG ASN 2 -19.863 -0.956 13.217 0.7130 1.7000 C +ATOM 28 OD1 ASN 2 -19.896 0.251 13.476 -0.5931 1.5000 O +ATOM 29 ND2 ASN 2 -18.981 -1.769 13.761 -0.9191 1.5500 N +ATOM 30 HD21 ASN 2 -18.288 -1.392 14.392 0.4196 1.3000 H +ATOM 31 HD22 ASN 2 -18.981 -2.751 13.535 0.4196 1.3000 H +ATOM 32 C ASN 2 -21.123 0.587 10.889 0.5973 1.7000 C +ATOM 33 O ASN 2 -20.253 1.423 10.552 -0.5679 1.5000 O +ATOM 34 N ILE 3 -22.334 0.915 11.321 -0.4157 1.5500 N +ATOM 35 H ILE 3 -22.992 0.201 11.598 0.2719 1.3000 H +ATOM 36 CA ILE 3 -22.779 2.297 11.273 -0.0597 1.7000 C +ATOM 37 HA ILE 3 -22.667 2.626 10.240 0.0869 1.2000 H +ATOM 38 CB ILE 3 -24.264 2.406 11.637 0.1303 1.7000 C +ATOM 39 HB ILE 3 -24.832 1.784 10.944 0.0187 1.2000 H +ATOM 40 CG2 ILE 3 -24.505 1.862 13.073 -0.3204 1.7000 C +ATOM 41 HG21 ILE 3 -25.577 1.850 13.273 0.0882 1.2000 H +ATOM 42 HG22 ILE 3 -24.136 0.843 13.176 0.0882 1.2000 H +ATOM 43 HG23 ILE 3 -24.033 2.501 13.820 0.0882 1.2000 H +ATOM 44 CG1 ILE 3 -24.778 3.836 11.513 -0.0430 1.7000 C +ATOM 45 HG12 ILE 3 -25.839 3.819 11.758 0.0236 1.2000 H +ATOM 46 HG13 ILE 3 -24.298 4.478 12.250 0.0236 1.2000 H +ATOM 47 CD1 ILE 3 -24.643 4.476 10.102 -0.0660 1.7000 C +ATOM 48 HD11 ILE 3 -25.186 5.421 10.075 0.0186 1.2000 H +ATOM 49 HD12 ILE 3 -23.597 4.670 9.871 0.0186 1.2000 H +ATOM 50 HD13 ILE 3 -25.056 3.799 9.359 0.0186 1.2000 H +ATOM 51 C ILE 3 -21.923 3.224 12.141 0.5973 1.7000 C +ATOM 52 O ILE 3 -21.722 4.406 11.803 -0.5679 1.5000 O +ATOM 53 N PHE 4 -21.419 2.730 13.267 -0.4157 1.5500 N +ATOM 54 H PHE 4 -21.573 1.766 13.523 0.2719 1.3000 H +ATOM 55 CA PHE 4 -20.573 3.567 14.119 -0.0024 1.7000 C +ATOM 56 HA PHE 4 -21.085 4.515 14.291 0.0978 1.2000 H +ATOM 57 CB PHE 4 -20.387 2.892 15.487 -0.0343 1.7000 C +ATOM 58 HB2 PHE 4 -20.002 1.882 15.366 0.0295 1.2000 H +ATOM 59 HB3 PHE 4 -19.635 3.451 16.045 0.0295 1.2000 H +ATOM 60 CG PHE 4 -21.630 2.860 16.287 0.0118 1.7000 C +ATOM 61 CD1 PHE 4 -21.962 3.964 17.069 -0.1256 1.7000 C +ATOM 62 HD1 PHE 4 -21.306 4.816 17.115 0.1330 1.2000 H +ATOM 63 CE1 PHE 4 -23.136 3.976 17.803 -0.1704 1.7000 C +ATOM 64 HE1 PHE 4 -23.389 4.843 18.388 0.1430 1.2000 H +ATOM 65 CZ PHE 4 -23.982 2.890 17.743 -0.1072 1.7000 C +ATOM 66 HZ PHE 4 -24.898 2.896 18.316 0.1297 1.2000 H +ATOM 67 CE2 PHE 4 -23.672 1.814 16.969 -0.1704 1.7000 C +ATOM 68 HE2 PHE 4 -24.340 0.966 16.937 0.1430 1.2000 H +ATOM 69 CD2 PHE 4 -22.495 1.789 16.249 -0.1256 1.7000 C +ATOM 70 HD2 PHE 4 -22.272 0.937 15.624 0.1330 1.2000 H +ATOM 71 C PHE 4 -19.253 3.883 13.440 0.5973 1.7000 C +ATOM 72 O PHE 4 -18.781 5.031 13.449 -0.5679 1.5000 O +ATOM 73 N GLU 5 -18.619 2.885 12.839 -0.5163 1.5500 N +ATOM 74 H GLU 5 -19.005 1.951 12.844 0.2936 1.3000 H +ATOM 75 CA GLU 5 -17.359 3.142 12.149 0.0397 1.7000 C +ATOM 76 HA GLU 5 -16.671 3.628 12.841 0.1105 1.2000 H +ATOM 77 CB GLU 5 -16.709 1.824 11.683 0.0560 1.7000 C +ATOM 78 HB2 GLU 5 -17.424 1.280 11.064 -0.0173 1.2000 H +ATOM 79 HB3 GLU 5 -15.831 2.055 11.078 -0.0173 1.2000 H +ATOM 80 CG GLU 5 -16.277 0.931 12.832 0.0136 1.7000 C +ATOM 81 HG2 GLU 5 -15.537 1.468 13.427 -0.0425 1.2000 H +ATOM 82 HG3 GLU 5 -17.136 0.729 13.472 -0.0425 1.2000 H +ATOM 83 CD GLU 5 -15.685 -0.413 12.409 0.8054 1.7000 C +ATOM 84 OE1 GLU 5 -15.784 -0.783 11.236 -0.8188 1.5000 O +ATOM 85 OE2 GLU 5 -15.095 -1.103 13.270 -0.8188 1.5000 O +ATOM 86 C GLU 5 -17.560 4.079 10.946 0.5366 1.7000 C +ATOM 87 O GLU 5 -16.720 4.952 10.677 -0.5819 1.5000 O +ATOM 88 N MET 6 -18.675 3.884 10.250 -0.4157 1.5500 N +ATOM 89 H MET 6 -19.321 3.159 10.527 0.2719 1.3000 H +ATOM 90 CA MET 6 -18.974 4.669 9.049 -0.0237 1.7000 C +ATOM 91 HA MET 6 -18.163 4.565 8.326 0.0880 1.2000 H +ATOM 92 CB MET 6 -20.263 4.145 8.455 0.0342 1.7000 C +ATOM 93 HB2 MET 6 -20.157 3.079 8.248 0.0241 1.2000 H +ATOM 94 HB3 MET 6 -21.067 4.268 9.181 0.0241 1.2000 H +ATOM 95 CG MET 6 -20.649 4.845 7.169 0.0018 1.7000 C +ATOM 96 HG2 MET 6 -20.533 5.925 7.255 0.0440 1.2000 H +ATOM 97 HG3 MET 6 -20.016 4.477 6.362 0.0440 1.2000 H +ATOM 98 SD MET 6 -22.394 4.467 6.821 -0.2737 1.8000 S +ATOM 99 CE MET 6 -22.476 4.660 5.045 -0.0536 1.7000 C +ATOM 100 HE1 MET 6 -21.702 4.059 4.570 0.0684 1.2000 H +ATOM 101 HE2 MET 6 -23.448 4.327 4.688 0.0684 1.2000 H +ATOM 102 HE3 MET 6 -22.335 5.709 4.786 0.0684 1.2000 H +ATOM 103 C MET 6 -19.141 6.144 9.437 0.5973 1.7000 C +ATOM 104 O MET 6 -18.511 7.031 8.837 -0.5679 1.5000 O +ATOM 105 N LEU 7 -19.979 6.424 10.441 -0.4157 1.5500 N +ATOM 106 H LEU 7 -20.477 5.689 10.924 0.2719 1.3000 H +ATOM 107 CA LEU 7 -20.190 7.813 10.842 -0.0518 1.7000 C +ATOM 108 HA LEU 7 -20.336 8.402 9.939 0.0922 1.2000 H +ATOM 109 CB LEU 7 -21.440 7.932 11.709 -0.1102 1.7000 C +ATOM 110 HB2 LEU 7 -21.472 7.071 12.371 0.0457 1.2000 H +ATOM 111 HB3 LEU 7 -21.376 8.833 12.322 0.0457 1.2000 H +ATOM 112 CG LEU 7 -22.746 7.958 10.909 0.3531 1.7000 C +ATOM 113 HG LEU 7 -22.743 7.169 10.156 -0.0361 1.2000 H +ATOM 114 CD1 LEU 7 -23.923 7.721 11.871 -0.4121 1.7000 C +ATOM 115 HD11 LEU 7 -24.862 7.752 11.318 0.1000 1.2000 H +ATOM 116 HD12 LEU 7 -23.826 6.747 12.348 0.1000 1.2000 H +ATOM 117 HD13 LEU 7 -23.933 8.493 12.639 0.1000 1.2000 H +ATOM 118 CD2 LEU 7 -22.873 9.319 10.227 -0.4121 1.7000 C +ATOM 119 HD21 LEU 7 -23.843 9.404 9.740 0.1000 1.2000 H +ATOM 120 HD22 LEU 7 -22.785 10.119 10.963 0.1000 1.2000 H +ATOM 121 HD23 LEU 7 -22.102 9.449 9.470 0.1000 1.2000 H +ATOM 122 C LEU 7 -18.962 8.407 11.540 0.5973 1.7000 C +ATOM 123 O LEU 7 -18.731 9.607 11.433 -0.5679 1.5000 O +ATOM 124 N ARG 8 -18.178 7.592 12.238 -0.3479 1.5500 N +ATOM 125 H ARG 8 -18.400 6.609 12.319 0.2747 1.3000 H +ATOM 126 CA ARG 8 -16.926 8.100 12.827 -0.2637 1.7000 C +ATOM 127 HA ARG 8 -17.173 8.946 13.469 0.1560 1.2000 H +ATOM 128 CB ARG 8 -16.248 7.019 13.688 -0.0007 1.7000 C +ATOM 129 HB2 ARG 8 -16.895 6.792 14.537 0.0327 1.2000 H +ATOM 130 HB3 ARG 8 -16.150 6.111 13.092 0.0327 1.2000 H +ATOM 131 CG ARG 8 -14.867 7.377 14.206 0.0390 1.7000 C +ATOM 132 HG2 ARG 8 -14.486 6.516 14.757 0.0285 1.2000 H +ATOM 133 HG3 ARG 8 -14.193 7.552 13.368 0.0285 1.2000 H +ATOM 134 CD ARG 8 -14.880 8.576 15.141 0.0486 1.7000 C +ATOM 135 HD2 ARG 8 -15.241 9.466 14.625 0.0687 1.2000 H +ATOM 136 HD3 ARG 8 -15.543 8.370 15.982 0.0687 1.2000 H +ATOM 137 NE ARG 8 -13.517 8.787 15.647 -0.5295 1.5500 N +ATOM 138 HE ARG 8 -13.301 8.424 16.563 0.3456 1.3000 H +ATOM 139 CZ ARG 8 -12.559 9.396 14.951 0.8076 1.7000 C +ATOM 140 NH1 ARG 8 -12.810 9.891 13.749 -0.8627 1.5500 N +ATOM 141 HH11 ARG 8 -13.732 9.791 13.342 0.4478 1.3000 H +ATOM 142 HH12 ARG 8 -12.075 10.321 13.210 0.4478 1.3000 H +ATOM 143 NH2 ARG 8 -11.336 9.528 15.467 -0.8627 1.5500 N +ATOM 144 HH21 ARG 8 -11.143 9.192 16.395 0.4478 1.3000 H +ATOM 145 HH22 ARG 8 -10.607 9.961 14.921 0.4478 1.3000 H +ATOM 146 C ARG 8 -15.984 8.605 11.728 0.7341 1.7000 C +ATOM 147 O ARG 8 -15.300 9.633 11.890 -0.5894 1.5000 O +ATOM 148 N ILE 9 -15.931 7.904 10.595 -0.4157 1.5500 N +ATOM 149 H ILE 9 -16.487 7.067 10.484 0.2719 1.3000 H +ATOM 150 CA ILE 9 -15.138 8.377 9.459 -0.0597 1.7000 C +ATOM 151 HA ILE 9 -14.118 8.587 9.784 0.0869 1.2000 H +ATOM 152 CB ILE 9 -15.098 7.270 8.361 0.1303 1.7000 C +ATOM 153 HB ILE 9 -16.103 6.879 8.219 0.0187 1.2000 H +ATOM 154 CG2 ILE 9 -14.626 7.824 6.995 -0.3204 1.7000 C +ATOM 155 HG21 ILE 9 -14.525 7.023 6.265 0.0882 1.2000 H +ATOM 156 HG22 ILE 9 -15.351 8.532 6.593 0.0882 1.2000 H +ATOM 157 HG23 ILE 9 -13.659 8.317 7.104 0.0882 1.2000 H +ATOM 158 CG1 ILE 9 -14.203 6.129 8.841 -0.0430 1.7000 C +ATOM 159 HG12 ILE 9 -13.161 6.448 8.803 0.0236 1.2000 H +ATOM 160 HG13 ILE 9 -14.430 5.887 9.878 0.0236 1.2000 H +ATOM 161 CD1 ILE 9 -14.366 4.863 8.037 -0.0660 1.7000 C +ATOM 162 HD11 ILE 9 -13.766 4.076 8.494 0.0186 1.2000 H +ATOM 163 HD12 ILE 9 -15.410 4.548 8.034 0.0186 1.2000 H +ATOM 164 HD13 ILE 9 -14.022 5.002 7.013 0.0186 1.2000 H +ATOM 165 C ILE 9 -15.739 9.668 8.896 0.5973 1.7000 C +ATOM 166 O ILE 9 -15.025 10.658 8.621 -0.5679 1.5000 O +ATOM 167 N ASP 10 -17.052 9.683 8.697 -0.5163 1.5500 N +ATOM 168 H ASP 10 -17.627 8.878 8.904 0.2936 1.3000 H +ATOM 169 CA ASP 10 -17.646 10.856 8.069 0.0381 1.7000 C +ATOM 170 HA ASP 10 -17.059 11.114 7.187 0.0880 1.2000 H +ATOM 171 CB ASP 10 -19.071 10.550 7.612 -0.0303 1.7000 C +ATOM 172 HB2 ASP 10 -19.631 10.095 8.430 -0.0122 1.2000 H +ATOM 173 HB3 ASP 10 -19.560 11.487 7.349 -0.0122 1.2000 H +ATOM 174 CG ASP 10 -19.115 9.654 6.394 0.7994 1.7000 C +ATOM 175 OD1 ASP 10 -18.145 9.642 5.617 -0.8014 1.5000 O +ATOM 176 OD2 ASP 10 -20.122 8.959 6.185 -0.8014 1.5000 O +ATOM 177 C ASP 10 -17.662 12.115 8.958 0.5366 1.7000 C +ATOM 178 O ASP 10 -17.612 13.240 8.451 -0.5819 1.5000 O +ATOM 179 N GLU 11 -17.773 11.933 10.272 -0.5163 1.5500 N +ATOM 180 H GLU 11 -17.829 10.999 10.647 0.2936 1.3000 H +ATOM 181 CA GLU 11 -17.902 13.081 11.186 0.0397 1.7000 C +ATOM 182 HA GLU 11 -18.209 13.967 10.630 0.1105 1.2000 H +ATOM 183 CB GLU 11 -19.011 12.796 12.220 0.0560 1.7000 C +ATOM 184 HB2 GLU 11 -18.724 11.913 12.789 -0.0173 1.2000 H +ATOM 185 HB3 GLU 11 -19.074 13.627 12.923 -0.0173 1.2000 H +ATOM 186 CG GLU 11 -20.409 12.551 11.628 0.0136 1.7000 C +ATOM 187 HG2 GLU 11 -20.363 11.762 10.876 -0.0425 1.2000 H +ATOM 188 HG3 GLU 11 -21.049 12.192 12.434 -0.0425 1.2000 H +ATOM 189 CD GLU 11 -21.061 13.785 11.014 0.8054 1.7000 C +ATOM 190 OE1 GLU 11 -20.529 14.922 11.173 -0.8188 1.5000 O +ATOM 191 OE2 GLU 11 -22.137 13.634 10.384 -0.8188 1.5000 O +ATOM 192 C GLU 11 -16.634 13.442 11.932 0.5366 1.7000 C +ATOM 193 O GLU 11 -16.542 14.568 12.429 -0.5819 1.5000 O +ATOM 194 N GLY 12 -15.687 12.522 12.052 -0.4157 1.5500 N +ATOM 195 H GLY 12 -15.811 11.613 11.627 0.2719 1.3000 H +ATOM 196 CA GLY 12 -14.493 12.772 12.844 -0.0252 1.7000 C +ATOM 197 HA2 GLY 12 -13.757 12.006 12.613 0.0698 1.2000 H +ATOM 198 HA3 GLY 12 -14.073 13.739 12.565 0.0698 1.2000 H +ATOM 199 C GLY 12 -14.788 12.766 14.332 0.5973 1.7000 C +ATOM 200 O GLY 12 -15.887 12.402 14.792 -0.5679 1.5000 O +ATOM 201 N LEU 13 -13.783 13.162 15.098 -0.4157 1.5500 N +ATOM 202 H LEU 13 -12.915 13.465 14.681 0.2719 1.3000 H +ATOM 203 CA LEU 13 -13.927 13.238 16.546 -0.0518 1.7000 C +ATOM 204 HA LEU 13 -14.978 13.348 16.815 0.0922 1.2000 H +ATOM 205 CB LEU 13 -13.369 11.998 17.248 -0.1102 1.7000 C +ATOM 206 HB2 LEU 13 -14.024 11.150 17.046 0.0457 1.2000 H +ATOM 207 HB3 LEU 13 -12.390 11.786 16.819 0.0457 1.2000 H +ATOM 208 CG LEU 13 -13.198 12.171 18.768 0.3531 1.7000 C +ATOM 209 HG LEU 13 -12.635 13.075 18.995 -0.0361 1.2000 H +ATOM 210 CD1 LEU 13 -14.555 12.255 19.463 -0.4121 1.7000 C +ATOM 211 HD11 LEU 13 -14.414 12.333 20.539 0.1000 1.2000 H +ATOM 212 HD12 LEU 13 -15.104 13.130 19.119 0.1000 1.2000 H +ATOM 213 HD13 LEU 13 -15.136 11.357 19.259 0.1000 1.2000 H +ATOM 214 CD2 LEU 13 -12.387 11.004 19.326 -0.4121 1.7000 C +ATOM 215 HD21 LEU 13 -12.234 11.148 20.396 0.1000 1.2000 H +ATOM 216 HD22 LEU 13 -12.917 10.065 19.163 0.1000 1.2000 H +ATOM 217 HD23 LEU 13 -11.412 10.962 18.841 0.1000 1.2000 H +ATOM 218 C LEU 13 -13.180 14.494 16.983 0.5973 1.7000 C +ATOM 219 O LEU 13 -11.964 14.609 16.770 -0.5679 1.5000 O +ATOM 220 N ARG 14 -13.920 15.420 17.592 -0.3479 1.5500 N +ATOM 221 H ARG 14 -14.915 15.273 17.706 0.2747 1.3000 H +ATOM 222 CA ARG 14 -13.339 16.633 18.150 -0.2637 1.7000 C +ATOM 223 HA ARG 14 -12.260 16.508 18.249 0.1560 1.2000 H +ATOM 224 CB ARG 14 -13.590 17.853 17.237 -0.0007 1.7000 C +ATOM 225 HB2 ARG 14 -14.662 17.989 17.140 0.0327 1.2000 H +ATOM 226 HB3 ARG 14 -13.172 18.738 17.719 0.0327 1.2000 H +ATOM 227 CG ARG 14 -12.974 17.704 15.811 0.0390 1.7000 C +ATOM 228 HG2 ARG 14 -11.911 17.483 15.906 0.0285 1.2000 H +ATOM 229 HG3 ARG 14 -13.450 16.862 15.309 0.0285 1.2000 H +ATOM 230 CD ARG 14 -13.144 18.957 14.892 0.0486 1.7000 C +ATOM 231 HD2 ARG 14 -12.754 18.720 13.902 0.0687 1.2000 H +ATOM 232 HD3 ARG 14 -14.205 19.194 14.803 0.0687 1.2000 H +ATOM 233 NE ARG 14 -12.424 20.109 15.429 -0.5295 1.5500 N +ATOM 234 HE ARG 14 -11.972 19.975 16.320 0.3456 1.3000 H +ATOM 235 CZ ARG 14 -12.313 21.309 14.854 0.8076 1.7000 C +ATOM 236 NH1 ARG 14 -12.870 21.585 13.672 -0.8627 1.5500 N +ATOM 237 HH11 ARG 14 -12.767 22.497 13.255 0.4478 1.3000 H +ATOM 238 HH12 ARG 14 -13.406 20.872 13.200 0.4478 1.3000 H +ATOM 239 NH2 ARG 14 -11.628 22.254 15.493 -0.8627 1.5500 N +ATOM 240 HH21 ARG 14 -11.522 23.167 15.078 0.4478 1.3000 H +ATOM 241 HH22 ARG 14 -11.218 22.057 16.393 0.4478 1.3000 H +ATOM 242 C ARG 14 -13.912 16.834 19.550 0.7341 1.7000 C +ATOM 243 O ARG 14 -15.120 16.752 19.756 -0.5894 1.5000 O +ATOM 244 N LEU 15 -13.034 17.078 20.530 -0.4157 1.5500 N +ATOM 245 H LEU 15 -12.047 17.129 20.325 0.2719 1.3000 H +ATOM 246 CA LEU 15 -13.463 17.142 21.929 -0.0518 1.7000 C +ATOM 247 HA LEU 15 -14.395 16.590 22.048 0.0922 1.2000 H +ATOM 248 CB LEU 15 -12.412 16.455 22.820 -0.1102 1.7000 C +ATOM 249 HB2 LEU 15 -11.465 16.983 22.698 0.0457 1.2000 H +ATOM 250 HB3 LEU 15 -12.707 16.579 23.851 0.0457 1.2000 H +ATOM 251 CG LEU 15 -12.182 14.973 22.536 0.3531 1.7000 C +ATOM 252 HG LEU 15 -11.751 14.865 21.540 -0.0361 1.2000 H +ATOM 253 CD1 LEU 15 -11.169 14.432 23.550 -0.4121 1.7000 C +ATOM 254 HD11 LEU 15 -10.955 13.386 23.330 0.1000 1.2000 H +ATOM 255 HD12 LEU 15 -10.240 15.000 23.491 0.1000 1.2000 H +ATOM 256 HD13 LEU 15 -11.573 14.505 24.561 0.1000 1.2000 H +ATOM 257 CD2 LEU 15 -13.492 14.165 22.581 -0.4121 1.7000 C +ATOM 258 HD21 LEU 15 -13.254 13.110 22.466 0.1000 1.2000 H +ATOM 259 HD22 LEU 15 -13.994 14.314 23.537 0.1000 1.2000 H +ATOM 260 HD23 LEU 15 -14.157 14.454 21.769 0.1000 1.2000 H +ATOM 261 C LEU 15 -13.766 18.545 22.438 0.5973 1.7000 C +ATOM 262 O LEU 15 -14.239 18.720 23.566 -0.5679 1.5000 O +ATOM 263 N LYS 16 -13.551 19.544 21.588 -0.3479 1.5500 N +ATOM 264 H LYS 16 -13.211 19.335 20.661 0.2747 1.3000 H +ATOM 265 CA LYS 16 -13.860 20.930 21.894 -0.2400 1.7000 C +ATOM 266 HA LYS 16 -14.251 21.018 22.905 0.1426 1.2000 H +ATOM 267 CB LYS 16 -12.579 21.783 21.780 -0.0094 1.7000 C +ATOM 268 HB2 LYS 16 -12.254 21.815 20.739 0.0362 1.2000 H +ATOM 269 HB3 LYS 16 -12.821 22.799 22.095 0.0362 1.2000 H +ATOM 270 CG LYS 16 -11.441 21.247 22.635 0.0187 1.7000 C +ATOM 271 HG2 LYS 16 -11.823 21.086 23.642 0.0103 1.2000 H +ATOM 272 HG3 LYS 16 -11.086 20.294 22.240 0.0103 1.2000 H +ATOM 273 CD LYS 16 -10.267 22.217 22.714 -0.0479 1.7000 C +ATOM 274 HD2 LYS 16 -9.752 22.243 21.752 0.0621 1.2000 H +ATOM 275 HD3 LYS 16 -10.638 23.216 22.949 0.0621 1.2000 H +ATOM 276 CE LYS 16 -9.306 21.784 23.812 -0.0143 1.7000 C +ATOM 277 HE2 LYS 16 -9.822 21.746 24.773 0.1135 1.2000 H +ATOM 278 HE3 LYS 16 -8.930 20.789 23.571 0.1135 1.2000 H +ATOM 279 NZ LYS 16 -8.180 22.727 23.877 -0.3854 1.5500 N +ATOM 280 HZ1 LYS 16 -8.465 23.564 24.371 0.3400 1.3000 H +ATOM 281 HZ2 LYS 16 -7.404 22.300 24.368 0.3400 1.3000 H +ATOM 282 HZ3 LYS 16 -7.885 22.974 22.941 0.3400 1.3000 H +ATOM 283 C LYS 16 -14.911 21.405 20.910 0.7341 1.7000 C +ATOM 284 O LYS 16 -14.934 20.924 19.758 -0.5894 1.5000 O +ATOM 285 N ILE 17 -15.774 22.328 21.320 -0.4157 1.5500 N +ATOM 286 H ILE 17 -15.724 22.680 22.266 0.2719 1.3000 H +ATOM 287 CA ILE 17 -16.798 22.860 20.435 -0.0597 1.7000 C +ATOM 288 HA ILE 17 -17.493 22.053 20.208 0.0869 1.2000 H +ATOM 289 CB ILE 17 -17.566 23.991 21.102 0.1303 1.7000 C +ATOM 290 HB ILE 17 -16.852 24.712 21.505 0.0187 1.2000 H +ATOM 291 CG2 ILE 17 -18.444 24.714 20.105 -0.3204 1.7000 C +ATOM 292 HG21 ILE 17 -19.024 25.497 20.590 0.0882 1.2000 H +ATOM 293 HG22 ILE 17 -17.845 25.222 19.351 0.0882 1.2000 H +ATOM 294 HG23 ILE 17 -19.128 24.015 19.622 0.0882 1.2000 H +ATOM 295 CG1 ILE 17 -18.408 23.433 22.262 -0.0430 1.7000 C +ATOM 296 HG12 ILE 17 -19.119 22.700 21.882 0.0236 1.2000 H +ATOM 297 HG13 ILE 17 -17.748 22.933 22.967 0.0236 1.2000 H +ATOM 298 CD1 ILE 17 -19.176 24.522 23.064 -0.0660 1.7000 C +ATOM 299 HD11 ILE 17 -19.606 24.073 23.959 0.0186 1.2000 H +ATOM 300 HD12 ILE 17 -18.494 25.320 23.359 0.0186 1.2000 H +ATOM 301 HD13 ILE 17 -19.995 24.933 22.475 0.0186 1.2000 H +ATOM 302 C ILE 17 -16.167 23.350 19.141 0.5973 1.7000 C +ATOM 303 O ILE 17 -15.148 24.071 19.175 -0.5679 1.5000 O +ATOM 304 N TYR 18 -16.772 22.955 18.012 -0.4157 1.5500 N +ATOM 305 H TYR 18 -17.597 22.374 18.060 0.2719 1.3000 H +ATOM 306 CA TYR 18 -16.308 23.372 16.696 -0.0014 1.7000 C +ATOM 307 HA TYR 18 -15.657 24.242 16.781 0.0876 1.2000 H +ATOM 308 CB TYR 18 -15.532 22.227 16.018 -0.0152 1.7000 C +ATOM 309 HB2 TYR 18 -15.117 22.608 15.085 0.0295 1.2000 H +ATOM 310 HB3 TYR 18 -14.683 21.972 16.654 0.0295 1.2000 H +ATOM 311 CG TYR 18 -16.299 20.947 15.712 -0.0011 1.7000 C +ATOM 312 CD1 TYR 18 -16.427 19.953 16.658 -0.1906 1.7000 C +ATOM 313 HD1 TYR 18 -16.031 20.107 17.649 0.1699 1.2000 H +ATOM 314 CE1 TYR 18 -17.081 18.751 16.373 -0.2341 1.7000 C +ATOM 315 HE1 TYR 18 -17.142 17.971 17.116 0.1656 1.2000 H +ATOM 316 CZ TYR 18 -17.638 18.551 15.115 0.3226 1.7000 C +ATOM 317 OH TYR 18 -18.279 17.339 14.852 -0.5579 1.5000 O +ATOM 318 HH TYR 18 -18.556 17.250 13.936 0.3992 1.2000 H +ATOM 319 CE2 TYR 18 -17.498 19.511 14.124 -0.2341 1.7000 C +ATOM 320 HE2 TYR 18 -17.875 19.330 13.128 0.1656 1.2000 H +ATOM 321 CD2 TYR 18 -16.829 20.712 14.424 -0.1906 1.7000 C +ATOM 322 HD2 TYR 18 -16.711 21.452 13.659 0.1699 1.2000 H +ATOM 323 C TYR 18 -17.519 23.759 15.873 0.5973 1.7000 C +ATOM 324 O TYR 18 -18.644 23.534 16.272 -0.5679 1.5000 O +ATOM 325 N LYS 19 -17.288 24.332 14.701 -0.3479 1.5500 N +ATOM 326 H LYS 19 -16.342 24.496 14.389 0.2747 1.3000 H +ATOM 327 CA LYS 19 -18.373 24.558 13.769 -0.2400 1.7000 C +ATOM 328 HA LYS 19 -19.329 24.535 14.284 0.1426 1.2000 H +ATOM 329 CB LYS 19 -18.251 25.937 13.132 -0.0094 1.7000 C +ATOM 330 HB2 LYS 19 -17.236 26.069 12.752 0.0362 1.2000 H +ATOM 331 HB3 LYS 19 -18.934 25.981 12.284 0.0362 1.2000 H +ATOM 332 CG LYS 19 -18.595 27.064 14.068 0.0187 1.7000 C +ATOM 333 HG2 LYS 19 -19.635 26.964 14.383 0.0103 1.2000 H +ATOM 334 HG3 LYS 19 -17.954 27.021 14.950 0.0103 1.2000 H +ATOM 335 CD LYS 19 -18.401 28.406 13.380 -0.0479 1.7000 C +ATOM 336 HD2 LYS 19 -17.352 28.525 13.105 0.0621 1.2000 H +ATOM 337 HD3 LYS 19 -19.010 28.430 12.474 0.0621 1.2000 H +ATOM 338 CE LYS 19 -18.820 29.560 14.287 -0.0143 1.7000 C +ATOM 339 HE2 LYS 19 -19.852 29.410 14.608 0.1135 1.2000 H +ATOM 340 HE3 LYS 19 -18.172 29.594 15.164 0.1135 1.2000 H +ATOM 341 NZ LYS 19 -18.713 30.832 13.518 -0.3854 1.5500 N +ATOM 342 HZ1 LYS 19 -18.986 31.611 14.100 0.3400 1.3000 H +ATOM 343 HZ2 LYS 19 -17.762 30.960 13.205 0.3400 1.3000 H +ATOM 344 HZ3 LYS 19 -19.323 30.786 12.714 0.3400 1.3000 H +ATOM 345 C LYS 19 -18.376 23.499 12.704 0.7341 1.7000 C +ATOM 346 O LYS 19 -17.307 23.145 12.162 -0.5894 1.5000 O +ATOM 347 N ASP 20 -19.568 22.991 12.415 -0.5163 1.5500 N +ATOM 348 H ASP 20 -20.387 23.333 12.896 0.2936 1.3000 H +ATOM 349 CA ASP 20 -19.753 21.985 11.387 0.0381 1.7000 C +ATOM 350 HA ASP 20 -18.932 21.273 11.474 0.0880 1.2000 H +ATOM 351 CB ASP 20 -21.053 21.179 11.612 -0.0303 1.7000 C +ATOM 352 HB2 ASP 20 -21.031 20.296 10.973 -0.0122 1.2000 H +ATOM 353 HB3 ASP 20 -21.077 20.823 12.637 -0.0122 1.2000 H +ATOM 354 CG ASP 20 -22.334 21.963 11.295 0.7994 1.7000 C +ATOM 355 OD1 ASP 20 -22.284 23.097 10.782 -0.8014 1.5000 O +ATOM 356 OD2 ASP 20 -23.451 21.445 11.570 -0.8014 1.5000 O +ATOM 357 C ASP 20 -19.673 22.593 9.982 0.5366 1.7000 C +ATOM 358 O ASP 20 -19.358 23.784 9.818 -0.5819 1.5000 O +ATOM 359 N THR 21 -19.974 21.789 8.977 -0.4157 1.5500 N +ATOM 360 H THR 21 -20.261 20.836 9.148 0.2719 1.3000 H +ATOM 361 CA THR 21 -19.810 22.254 7.591 -0.0389 1.7000 C +ATOM 362 HA THR 21 -18.789 22.619 7.469 0.1007 1.2000 H +ATOM 363 CB THR 21 -20.032 21.102 6.563 0.3654 1.7000 C +ATOM 364 HB THR 21 -19.770 21.469 5.570 0.0043 1.2000 H +ATOM 365 CG2 THR 21 -19.146 19.895 6.883 -0.2438 1.7000 C +ATOM 366 HG21 THR 21 -19.238 19.161 6.082 0.0642 1.2000 H +ATOM 367 HG22 THR 21 -18.105 20.210 6.954 0.0642 1.2000 H +ATOM 368 HG23 THR 21 -19.451 19.429 7.820 0.0642 1.2000 H +ATOM 369 OG1 THR 21 -21.407 20.708 6.550 -0.6761 1.5000 O +ATOM 370 HG1 THR 21 -21.941 21.462 6.286 0.4102 1.2000 H +ATOM 371 C THR 21 -20.762 23.404 7.263 0.5973 1.7000 C +ATOM 372 O THR 21 -20.518 24.165 6.308 -0.5679 1.5000 O +ATOM 373 N GLU 22 -21.859 23.539 8.024 -0.5163 1.5500 N +ATOM 374 H GLU 22 -22.016 22.915 8.804 0.2936 1.3000 H +ATOM 375 CA GLU 22 -22.812 24.618 7.814 0.0397 1.7000 C +ATOM 376 HA GLU 22 -22.761 24.959 6.781 0.1105 1.2000 H +ATOM 377 CB GLU 22 -24.244 24.120 8.058 0.0560 1.7000 C +ATOM 378 HB2 GLU 22 -24.308 23.772 9.089 -0.0173 1.2000 H +ATOM 379 HB3 GLU 22 -24.960 24.935 7.946 -0.0173 1.2000 H +ATOM 380 CG GLU 22 -24.652 22.971 7.156 0.0136 1.7000 C +ATOM 381 HG2 GLU 22 -23.896 22.185 7.165 -0.0425 1.2000 H +ATOM 382 HG3 GLU 22 -25.569 22.540 7.562 -0.0425 1.2000 H +ATOM 383 CD GLU 22 -24.939 23.390 5.738 0.8054 1.7000 C +ATOM 384 OE1 GLU 22 -25.071 24.603 5.461 -0.8188 1.5000 O +ATOM 385 OE2 GLU 22 -25.036 22.475 4.890 -0.8188 1.5000 O +ATOM 386 C GLU 22 -22.572 25.841 8.708 0.5366 1.7000 C +ATOM 387 O GLU 22 -23.344 26.809 8.695 -0.5819 1.5000 O +ATOM 388 N GLY 23 -21.505 25.786 9.494 -0.4157 1.5500 N +ATOM 389 H GLY 23 -20.917 24.964 9.480 0.2719 1.3000 H +ATOM 390 CA GLY 23 -21.204 26.842 10.446 -0.0252 1.7000 C +ATOM 391 HA2 GLY 23 -20.128 26.838 10.608 0.0698 1.2000 H +ATOM 392 HA3 GLY 23 -21.452 27.807 10.003 0.0698 1.2000 H +ATOM 393 C GLY 23 -21.883 26.755 11.806 0.5973 1.7000 C +ATOM 394 O GLY 23 -21.872 27.745 12.550 -0.5679 1.5000 O +ATOM 395 N TYR 24 -22.435 25.584 12.149 -0.4157 1.5500 N +ATOM 396 H TYR 24 -22.413 24.798 11.513 0.2719 1.3000 H +ATOM 397 CA TYR 24 -23.173 25.458 13.411 -0.0014 1.7000 C +ATOM 398 HA TYR 24 -23.485 26.437 13.772 0.0876 1.2000 H +ATOM 399 CB TYR 24 -24.405 24.587 13.227 -0.0152 1.7000 C +ATOM 400 HB2 TYR 24 -24.093 23.592 12.913 0.0295 1.2000 H +ATOM 401 HB3 TYR 24 -24.905 24.486 14.188 0.0295 1.2000 H +ATOM 402 CG TYR 24 -25.406 25.135 12.247 -0.0011 1.7000 C +ATOM 403 CD1 TYR 24 -25.753 26.479 12.260 -0.1906 1.7000 C +ATOM 404 HD1 TYR 24 -25.316 27.153 12.981 0.1699 1.2000 H +ATOM 405 CE1 TYR 24 -26.694 26.988 11.349 -0.2341 1.7000 C +ATOM 406 HE1 TYR 24 -26.959 28.035 11.372 0.1656 1.2000 H +ATOM 407 CZ TYR 24 -27.272 26.136 10.429 0.3226 1.7000 C +ATOM 408 OH TYR 24 -28.208 26.621 9.522 -0.5579 1.5000 O +ATOM 409 HH TYR 24 -28.245 27.579 9.512 0.3992 1.2000 H +ATOM 410 CE2 TYR 24 -26.936 24.801 10.408 -0.2341 1.7000 C +ATOM 411 HE2 TYR 24 -27.381 24.140 9.679 0.1656 1.2000 H +ATOM 412 CD2 TYR 24 -26.006 24.304 11.314 -0.1906 1.7000 C +ATOM 413 HD2 TYR 24 -25.736 23.257 11.279 0.1699 1.2000 H +ATOM 414 C TYR 24 -22.324 24.809 14.481 0.5973 1.7000 C +ATOM 415 O TYR 24 -21.593 23.864 14.225 -0.5679 1.5000 O +ATOM 416 N TYR 25 -22.468 25.289 15.718 -0.4157 1.5500 N +ATOM 417 H TYR 25 -23.120 26.037 15.902 0.2719 1.3000 H +ATOM 418 CA TYR 25 -21.707 24.746 16.837 -0.0014 1.7000 C +ATOM 419 HA TYR 25 -20.651 24.801 16.587 0.0876 1.2000 H +ATOM 420 CB TYR 25 -21.958 25.582 18.099 -0.0152 1.7000 C +ATOM 421 HB2 TYR 25 -23.032 25.652 18.279 0.0295 1.2000 H +ATOM 422 HB3 TYR 25 -21.504 25.071 18.949 0.0295 1.2000 H +ATOM 423 CG TYR 25 -21.350 26.961 18.008 -0.0011 1.7000 C +ATOM 424 CD1 TYR 25 -19.977 27.110 17.870 -0.1906 1.7000 C +ATOM 425 HD1 TYR 25 -19.342 26.239 17.806 0.1699 1.2000 H +ATOM 426 CE1 TYR 25 -19.404 28.390 17.799 -0.2341 1.7000 C +ATOM 427 HE1 TYR 25 -18.337 28.507 17.678 0.1656 1.2000 H +ATOM 428 CZ TYR 25 -20.226 29.493 17.883 0.3226 1.7000 C +ATOM 429 OH TYR 25 -19.628 30.752 17.792 -0.5579 1.5000 O +ATOM 430 HH TYR 25 -20.270 31.466 17.826 0.3992 1.2000 H +ATOM 431 CE2 TYR 25 -21.591 29.381 18.024 -0.2341 1.7000 C +ATOM 432 HE2 TYR 25 -22.220 30.251 18.066 0.1656 1.2000 H +ATOM 433 CD2 TYR 25 -22.159 28.103 18.093 -0.1906 1.7000 C +ATOM 434 HD2 TYR 25 -23.227 28.003 18.225 0.1699 1.2000 H +ATOM 435 C TYR 25 -22.095 23.293 17.105 0.5973 1.7000 C +ATOM 436 O TYR 25 -23.279 22.966 17.213 -0.5679 1.5000 O +ATOM 437 N THR 26 -21.052 22.481 17.238 -0.4157 1.5500 N +ATOM 438 H THR 26 -20.130 22.885 17.169 0.2719 1.3000 H +ATOM 439 CA THR 26 -21.100 21.034 17.244 -0.0389 1.7000 C +ATOM 440 HA THR 26 -22.072 20.700 17.599 0.1007 1.2000 H +ATOM 441 CB THR 26 -20.850 20.537 15.792 0.3654 1.7000 C +ATOM 442 HB THR 26 -19.872 20.877 15.450 0.0043 1.2000 H +ATOM 443 CG2 THR 26 -20.945 19.006 15.652 -0.2438 1.7000 C +ATOM 444 HG21 THR 26 -20.705 18.739 14.623 0.0642 1.2000 H +ATOM 445 HG22 THR 26 -20.248 18.485 16.299 0.0642 1.2000 H +ATOM 446 HG23 THR 26 -21.961 18.679 15.843 0.0642 1.2000 H +ATOM 447 OG1 THR 26 -21.864 21.096 14.970 -0.6761 1.5000 O +ATOM 448 HG1 THR 26 -21.691 20.865 14.054 0.4102 1.2000 H +ATOM 449 C THR 26 -20.001 20.556 18.176 0.5973 1.7000 C +ATOM 450 O THR 26 -19.054 21.293 18.488 -0.5679 1.5000 O +ATOM 451 N ILE 27 -20.082 19.315 18.639 -0.4157 1.5500 N +ATOM 452 H ILE 27 -20.860 18.721 18.385 0.2719 1.3000 H +ATOM 453 CA ILE 27 -18.986 18.738 19.414 -0.0597 1.7000 C +ATOM 454 HA ILE 27 -18.045 19.151 19.050 0.0869 1.2000 H +ATOM 455 CB ILE 27 -19.123 19.064 20.925 0.1303 1.7000 C +ATOM 456 HB ILE 27 -19.385 20.119 21.009 0.0187 1.2000 H +ATOM 457 CG2 ILE 27 -20.257 18.241 21.538 -0.3204 1.7000 C +ATOM 458 HG21 ILE 27 -20.379 18.504 22.580 0.0882 1.2000 H +ATOM 459 HG22 ILE 27 -21.193 18.437 21.014 0.0882 1.2000 H +ATOM 460 HG23 ILE 27 -20.039 17.174 21.505 0.0882 1.2000 H +ATOM 461 CG1 ILE 27 -17.776 18.881 21.653 -0.0430 1.7000 C +ATOM 462 HG12 ILE 27 -17.592 17.823 21.831 0.0236 1.2000 H +ATOM 463 HG13 ILE 27 -16.976 19.257 21.015 0.0236 1.2000 H +ATOM 464 CD1 ILE 27 -17.663 19.615 23.001 -0.0660 1.7000 C +ATOM 465 HD11 ILE 27 -16.679 19.458 23.435 0.0186 1.2000 H +ATOM 466 HD12 ILE 27 -17.817 20.680 22.850 0.0186 1.2000 H +ATOM 467 HD13 ILE 27 -18.418 19.238 23.688 0.0186 1.2000 H +ATOM 468 C ILE 27 -18.947 17.231 19.188 0.5973 1.7000 C +ATOM 469 O ILE 27 -19.925 16.655 18.715 -0.5679 1.5000 O +ATOM 470 N GLY 28 -17.827 16.598 19.536 -0.4157 1.5500 N +ATOM 471 H GLY 28 -17.037 17.112 19.898 0.2719 1.3000 H +ATOM 472 CA GLY 28 -17.767 15.144 19.525 -0.0252 1.7000 C +ATOM 473 HA2 GLY 28 -16.862 14.821 20.038 0.0698 1.2000 H +ATOM 474 HA3 GLY 28 -18.625 14.745 20.070 0.0698 1.2000 H +ATOM 475 C GLY 28 -17.745 14.598 18.121 0.5973 1.7000 C +ATOM 476 O GLY 28 -16.973 15.043 17.284 -0.5679 1.5000 O +ATOM 477 N ILE 29 -18.592 13.601 17.895 -0.4157 1.5500 N +ATOM 478 H ILE 29 -19.198 13.291 18.641 0.2719 1.3000 H +ATOM 479 CA ILE 29 -18.727 12.939 16.600 -0.0597 1.7000 C +ATOM 480 HA ILE 29 -17.879 13.190 15.966 0.0869 1.2000 H +ATOM 481 CB ILE 29 -18.753 11.414 16.795 0.1303 1.7000 C +ATOM 482 HB ILE 29 -19.645 11.135 17.358 0.0187 1.2000 H +ATOM 483 CG2 ILE 29 -18.768 10.717 15.434 -0.3204 1.7000 C +ATOM 484 HG21 ILE 29 -18.740 9.637 15.570 0.0882 1.2000 H +ATOM 485 HG22 ILE 29 -19.676 10.949 14.880 0.0882 1.2000 H +ATOM 486 HG23 ILE 29 -17.909 11.010 14.838 0.0882 1.2000 H +ATOM 487 CG1 ILE 29 -17.509 10.995 17.592 -0.0430 1.7000 C +ATOM 488 HG12 ILE 29 -16.617 11.121 16.980 0.0236 1.2000 H +ATOM 489 HG13 ILE 29 -17.386 11.617 18.475 0.0236 1.2000 H +ATOM 490 CD1 ILE 29 -17.525 9.579 18.158 -0.0660 1.7000 C +ATOM 491 HD11 ILE 29 -16.650 9.431 18.797 0.0186 1.2000 H +ATOM 492 HD12 ILE 29 -18.426 9.430 18.756 0.0186 1.2000 H +ATOM 493 HD13 ILE 29 -17.497 8.849 17.345 0.0186 1.2000 H +ATOM 494 C ILE 29 -19.977 13.492 15.950 0.5973 1.7000 C +ATOM 495 O ILE 29 -21.009 12.841 15.830 -0.5679 1.5000 O +ATOM 496 N GLY 30 -19.879 14.742 15.495 -0.4157 1.5500 N +ATOM 497 H GLY 30 -19.016 15.260 15.579 0.2719 1.3000 H +ATOM 498 CA GLY 30 -21.003 15.339 14.798 -0.0252 1.7000 C +ATOM 499 HA2 GLY 30 -20.677 16.280 14.360 0.0698 1.2000 H +ATOM 500 HA3 GLY 30 -21.287 14.686 13.971 0.0698 1.2000 H +ATOM 501 C GLY 30 -22.242 15.617 15.634 0.5973 1.7000 C +ATOM 502 O GLY 30 -23.342 15.638 15.093 -0.5679 1.5000 O +ATOM 503 N HIP 31 -22.087 15.858 16.940 -0.3479 1.5500 N +ATOM 504 H HIP 31 -21.171 15.845 17.364 0.2747 1.3000 H +ATOM 505 CA HIP 31 -23.250 16.178 17.748 -0.1354 1.7000 C +ATOM 506 HA HIP 31 -24.109 15.595 17.409 0.1212 1.2000 H +ATOM 507 CB HIP 31 -23.004 15.826 19.214 -0.0414 1.7000 C +ATOM 508 HB2 HIP 31 -22.770 14.763 19.290 0.0810 1.2000 H +ATOM 509 HB3 HIP 31 -22.164 16.389 19.611 0.0810 1.2000 H +ATOM 510 CG HIP 31 -24.192 16.121 20.070 -0.0012 1.7000 C +ATOM 511 ND1 HIP 31 -25.286 15.287 20.110 -0.1513 1.5500 N +ATOM 512 HD1 HIP 31 -25.381 14.412 19.613 0.3866 1.3000 H +ATOM 513 CE1 HIP 31 -26.206 15.821 20.902 -0.0170 1.7000 C +ATOM 514 HE1 HIP 31 -27.182 15.398 21.095 0.2681 1.2000 H +ATOM 515 NE2 HIP 31 -25.762 16.986 21.342 -0.1718 1.5500 N +ATOM 516 HE2 HIP 31 -26.285 17.635 21.914 0.3911 1.3000 H +ATOM 517 CD2 HIP 31 -24.504 17.201 20.831 -0.1141 1.7000 C +ATOM 518 HD2 HIP 31 -23.886 18.075 20.969 0.2317 1.2000 H +ATOM 519 C HIP 31 -23.571 17.667 17.646 0.7341 1.7000 C +ATOM 520 O HIP 31 -22.855 18.508 18.205 -0.5894 1.5000 O +ATOM 521 N LEU 32 -24.619 17.998 16.928 -0.4157 1.5500 N +ATOM 522 H LEU 32 -25.159 17.282 16.463 0.2719 1.3000 H +ATOM 523 CA LEU 32 -25.038 19.403 16.797 -0.0518 1.7000 C +ATOM 524 HA LEU 32 -24.201 19.999 16.430 0.0922 1.2000 H +ATOM 525 CB LEU 32 -26.196 19.488 15.801 -0.1102 1.7000 C +ATOM 526 HB2 LEU 32 -25.829 19.165 14.825 0.0457 1.2000 H +ATOM 527 HB3 LEU 32 -26.948 18.761 16.114 0.0457 1.2000 H +ATOM 528 CG LEU 32 -26.891 20.834 15.642 0.3531 1.7000 C +ATOM 529 HG LEU 32 -27.217 21.209 16.612 -0.0361 1.2000 H +ATOM 530 CD1 LEU 32 -25.953 21.847 15.019 -0.4121 1.7000 C +ATOM 531 HD11 LEU 32 -26.472 22.797 14.895 0.1000 1.2000 H +ATOM 532 HD12 LEU 32 -25.085 22.006 15.655 0.1000 1.2000 H +ATOM 533 HD13 LEU 32 -25.615 21.499 14.042 0.1000 1.2000 H +ATOM 534 CD2 LEU 32 -28.145 20.641 14.782 -0.4121 1.7000 C +ATOM 535 HD21 LEU 32 -28.655 21.597 14.661 0.1000 1.2000 H +ATOM 536 HD22 LEU 32 -27.866 20.260 13.799 0.1000 1.2000 H +ATOM 537 HD23 LEU 32 -28.826 19.938 15.262 0.1000 1.2000 H +ATOM 538 C LEU 32 -25.522 19.945 18.116 0.5973 1.7000 C +ATOM 539 O LEU 32 -26.359 19.323 18.782 -0.5679 1.5000 O +ATOM 540 N LEU 33 -24.992 21.098 18.527 -0.4157 1.5500 N +ATOM 541 H LEU 33 -24.305 21.576 17.962 0.2719 1.3000 H +ATOM 542 CA LEU 33 -25.421 21.683 19.790 -0.0518 1.7000 C +ATOM 543 HA LEU 33 -25.823 20.920 20.453 0.0922 1.2000 H +ATOM 544 CB LEU 33 -24.206 22.333 20.462 -0.1102 1.7000 C +ATOM 545 HB2 LEU 33 -23.718 22.995 19.747 0.0457 1.2000 H +ATOM 546 HB3 LEU 33 -24.553 22.960 21.285 0.0457 1.2000 H +ATOM 547 CG LEU 33 -23.195 21.341 21.002 0.3531 1.7000 C +ATOM 548 HG LEU 33 -22.949 20.602 20.239 -0.0361 1.2000 H +ATOM 549 CD1 LEU 33 -21.879 22.108 21.374 -0.4121 1.7000 C +ATOM 550 HD11 LEU 33 -21.171 21.413 21.823 0.1000 1.2000 H +ATOM 551 HD12 LEU 33 -21.435 22.539 20.476 0.1000 1.2000 H +ATOM 552 HD13 LEU 33 -22.096 22.902 22.088 0.1000 1.2000 H +ATOM 553 CD2 LEU 33 -23.779 20.626 22.217 -0.4121 1.7000 C +ATOM 554 HD21 LEU 33 -23.033 19.954 22.639 0.1000 1.2000 H +ATOM 555 HD22 LEU 33 -24.069 21.355 22.972 0.1000 1.2000 H +ATOM 556 HD23 LEU 33 -24.650 20.035 21.945 0.1000 1.2000 H +ATOM 557 C LEU 33 -26.524 22.698 19.573 0.5973 1.7000 C +ATOM 558 O LEU 33 -27.515 22.728 20.341 -0.5679 1.5000 O +ATOM 559 N THR 34 -26.369 23.558 18.557 -0.4157 1.5500 N +ATOM 560 H THR 34 -25.554 23.509 17.959 0.2719 1.3000 H +ATOM 561 CA THR 34 -27.375 24.597 18.305 -0.0389 1.7000 C +ATOM 562 HA THR 34 -28.365 24.139 18.298 0.1007 1.2000 H +ATOM 563 CB THR 34 -27.335 25.709 19.408 0.3654 1.7000 C +ATOM 564 HB THR 34 -27.551 25.264 20.377 0.0043 1.2000 H +ATOM 565 CG2 THR 34 -25.974 26.392 19.478 -0.2438 1.7000 C +ATOM 566 HG21 THR 34 -25.977 27.113 20.295 0.0642 1.2000 H +ATOM 567 HG22 THR 34 -25.195 25.655 19.670 0.0642 1.2000 H +ATOM 568 HG23 THR 34 -25.752 26.920 18.551 0.0642 1.2000 H +ATOM 569 OG1 THR 34 -28.354 26.678 19.123 -0.6761 1.5000 O +ATOM 570 HG1 THR 34 -28.545 27.145 19.941 0.4102 1.2000 H +ATOM 571 C THR 34 -27.113 25.228 16.964 0.5973 1.7000 C +ATOM 572 O THR 34 -25.983 25.221 16.459 -0.5679 1.5000 O +ATOM 573 N LYS 35 -28.157 25.804 16.393 -0.3479 1.5500 N +ATOM 574 H LYS 35 -29.058 25.793 16.849 0.2747 1.3000 H +ATOM 575 CA LYS 35 -27.976 26.589 15.176 -0.2400 1.7000 C +ATOM 576 HA LYS 35 -27.052 26.295 14.678 0.1426 1.2000 H +ATOM 577 CB LYS 35 -29.101 26.323 14.175 -0.0094 1.7000 C +ATOM 578 HB2 LYS 35 -30.064 26.493 14.658 0.0362 1.2000 H +ATOM 579 HB3 LYS 35 -29.005 27.027 13.347 0.0362 1.2000 H +ATOM 580 CG LYS 35 -29.052 24.917 13.605 0.0187 1.7000 C +ATOM 581 HG2 LYS 35 -28.069 24.724 13.180 0.0103 1.2000 H +ATOM 582 HG3 LYS 35 -29.235 24.197 14.404 0.0103 1.2000 H +ATOM 583 CD LYS 35 -30.106 24.754 12.536 -0.0479 1.7000 C +ATOM 584 HD2 LYS 35 -31.083 25.012 12.947 0.0621 1.2000 H +ATOM 585 HD3 LYS 35 -29.882 25.424 11.705 0.0621 1.2000 H +ATOM 586 CE LYS 35 -30.142 23.342 12.042 -0.0143 1.7000 C +ATOM 587 HE2 LYS 35 -29.155 23.050 11.677 0.1135 1.2000 H +ATOM 588 HE3 LYS 35 -30.421 22.690 12.871 0.1135 1.2000 H +ATOM 589 NZ LYS 35 -31.145 23.215 10.948 -0.3854 1.5500 N +ATOM 590 HZ1 LYS 35 -30.667 23.205 10.056 0.3400 1.3000 H +ATOM 591 HZ2 LYS 35 -31.665 22.355 11.058 0.3400 1.3000 H +ATOM 592 HZ3 LYS 35 -31.782 24.000 10.975 0.3400 1.3000 H +ATOM 593 C LYS 35 -27.834 28.078 15.470 0.7341 1.7000 C +ATOM 594 O LYS 35 -27.597 28.893 14.554 -0.5894 1.5000 O +ATOM 595 N SER 36 -27.937 28.421 16.737 -0.4157 1.5500 N +ATOM 596 H SER 36 -28.102 27.712 17.436 0.2719 1.3000 H +ATOM 597 CA SER 36 -27.719 29.793 17.175 -0.0249 1.7000 C +ATOM 598 HA SER 36 -28.425 30.426 16.641 0.0843 1.2000 H +ATOM 599 CB SER 36 -28.008 29.897 18.666 0.2117 1.7000 C +ATOM 600 HB2 SER 36 -29.066 29.717 18.856 0.0352 1.2000 H +ATOM 601 HB3 SER 36 -27.416 29.153 19.199 0.0352 1.2000 H +ATOM 602 OG SER 36 -27.640 31.181 19.152 -0.6546 1.5000 O +ATOM 603 HG SER 36 -28.319 31.810 18.891 0.4275 1.2000 H +ATOM 604 C SER 36 -26.281 30.231 16.930 0.5973 1.7000 C +ATOM 605 O SER 36 -25.341 29.470 17.157 -0.5679 1.5000 O +ATOM 606 N PRO 37 -26.089 31.483 16.482 -0.2548 1.5500 N +ATOM 607 CD PRO 37 -27.100 32.446 16.022 0.0192 1.7000 C +ATOM 608 HD2 PRO 37 -27.894 32.590 16.754 0.0391 1.2000 H +ATOM 609 HD3 PRO 37 -27.503 32.126 15.060 0.0391 1.2000 H +ATOM 610 CG PRO 37 -26.296 33.714 15.859 0.0189 1.7000 C +ATOM 611 HG2 PRO 37 -26.318 34.268 16.799 0.0213 1.2000 H +ATOM 612 HG3 PRO 37 -26.698 34.336 15.059 0.0213 1.2000 H +ATOM 613 CB PRO 37 -24.901 33.304 15.577 -0.0070 1.7000 C +ATOM 614 HB2 PRO 37 -24.188 34.077 15.868 0.0253 1.2000 H +ATOM 615 HB3 PRO 37 -24.801 33.095 14.510 0.0253 1.2000 H +ATOM 616 CA PRO 37 -24.718 31.997 16.358 -0.0266 1.7000 C +ATOM 617 HA PRO 37 -24.110 31.311 15.767 0.0641 1.2000 H +ATOM 618 C PRO 37 -23.999 32.278 17.679 0.5896 1.7000 C +ATOM 619 O PRO 37 -22.818 32.618 17.686 -0.5748 1.5000 O +ATOM 620 N SER 38 -24.688 32.085 18.801 -0.4157 1.5500 N +ATOM 621 H SER 38 -25.642 31.754 18.762 0.2719 1.3000 H +ATOM 622 CA SER 38 -24.098 32.380 20.106 -0.0249 1.7000 C +ATOM 623 HA SER 38 -23.437 33.242 20.014 0.0843 1.2000 H +ATOM 624 CB SER 38 -25.212 32.772 21.087 0.2117 1.7000 C +ATOM 625 HB2 SER 38 -25.597 33.758 20.824 0.0352 1.2000 H +ATOM 626 HB3 SER 38 -26.023 32.049 21.018 0.0352 1.2000 H +ATOM 627 OG SER 38 -24.748 32.783 22.430 -0.6546 1.5000 O +ATOM 628 HG SER 38 -25.471 33.074 22.993 0.4275 1.2000 H +ATOM 629 C SER 38 -23.293 31.206 20.686 0.5973 1.7000 C +ATOM 630 O SER 38 -23.877 30.145 20.977 -0.5679 1.5000 O +ATOM 631 N LEU 39 -21.984 31.382 20.875 -0.4157 1.5500 N +ATOM 632 H LEU 39 -21.549 32.252 20.606 0.2719 1.3000 H +ATOM 633 CA LEU 39 -21.167 30.367 21.534 -0.0518 1.7000 C +ATOM 634 HA LEU 39 -21.263 29.446 20.958 0.0922 1.2000 H +ATOM 635 CB LEU 39 -19.678 30.772 21.580 -0.1102 1.7000 C +ATOM 636 HB2 LEU 39 -19.327 30.924 20.559 0.0457 1.2000 H +ATOM 637 HB3 LEU 39 -19.605 31.731 22.095 0.0457 1.2000 H +ATOM 638 CG LEU 39 -18.742 29.790 22.279 0.3531 1.7000 C +ATOM 639 HG LEU 39 -19.091 29.632 23.298 -0.0361 1.2000 H +ATOM 640 CD1 LEU 39 -18.761 28.449 21.554 -0.4121 1.7000 C +ATOM 641 HD11 LEU 39 -18.068 27.760 22.037 0.1000 1.2000 H +ATOM 642 HD12 LEU 39 -19.752 28.001 21.595 0.1000 1.2000 H +ATOM 643 HD13 LEU 39 -18.463 28.577 20.513 0.1000 1.2000 H +ATOM 644 CD2 LEU 39 -17.302 30.301 22.387 -0.4121 1.7000 C +ATOM 645 HD21 LEU 39 -16.682 29.573 22.909 0.1000 1.2000 H +ATOM 646 HD22 LEU 39 -16.893 30.470 21.390 0.1000 1.2000 H +ATOM 647 HD23 LEU 39 -17.288 31.241 22.939 0.1000 1.2000 H +ATOM 648 C LEU 39 -21.692 30.103 22.952 0.5973 1.7000 C +ATOM 649 O LEU 39 -21.649 28.963 23.449 -0.5679 1.5000 O +ATOM 650 N ASN 40 -22.186 31.143 23.623 -0.4157 1.5500 N +ATOM 651 H ASN 40 -22.229 32.066 23.217 0.2719 1.3000 H +ATOM 652 CA ASN 40 -22.686 30.913 24.984 0.0143 1.7000 C +ATOM 653 HA ASN 40 -21.917 30.404 25.566 0.1048 1.2000 H +ATOM 654 CB ASN 40 -23.037 32.238 25.667 -0.2041 1.7000 C +ATOM 655 HB2 ASN 40 -23.542 32.899 24.962 0.0797 1.2000 H +ATOM 656 HB3 ASN 40 -23.724 32.043 26.492 0.0797 1.2000 H +ATOM 657 CG ASN 40 -21.825 32.931 26.250 0.7130 1.7000 C +ATOM 658 OD1 ASN 40 -20.761 32.324 26.421 -0.5931 1.5000 O +ATOM 659 ND2 ASN 40 -21.984 34.210 26.582 -0.9191 1.5500 N +ATOM 660 HD21 ASN 40 -21.209 34.718 26.981 0.4196 1.3000 H +ATOM 661 HD22 ASN 40 -22.875 34.658 26.449 0.4196 1.3000 H +ATOM 662 C ASN 40 -23.905 29.981 24.976 0.5973 1.7000 C +ATOM 663 O ASN 40 -24.048 29.129 25.858 -0.5679 1.5000 O +ATOM 664 N ALA 41 -24.782 30.155 23.995 -0.4157 1.5500 N +ATOM 665 H ALA 41 -24.617 30.863 23.293 0.2719 1.3000 H +ATOM 666 CA ALA 41 -25.927 29.263 23.814 0.0337 1.7000 C +ATOM 667 HA ALA 41 -26.523 29.274 24.728 0.0823 1.2000 H +ATOM 668 CB ALA 41 -26.801 29.725 22.676 -0.1825 1.7000 C +ATOM 669 HB1 ALA 41 -27.679 29.081 22.610 0.0603 1.2000 H +ATOM 670 HB2 ALA 41 -27.132 30.748 22.859 0.0603 1.2000 H +ATOM 671 HB3 ALA 41 -26.266 29.681 21.729 0.0603 1.2000 H +ATOM 672 C ALA 41 -25.445 27.836 23.570 0.5973 1.7000 C +ATOM 673 O ALA 41 -25.981 26.874 24.142 -0.5679 1.5000 O +ATOM 674 N ALA 42 -24.435 27.686 22.725 -0.4157 1.5500 N +ATOM 675 H ALA 42 -24.026 28.482 22.257 0.2719 1.3000 H +ATOM 676 CA ALA 42 -23.895 26.348 22.480 0.0337 1.7000 C +ATOM 677 HA ALA 42 -24.717 25.709 22.152 0.0823 1.2000 H +ATOM 678 CB ALA 42 -22.865 26.384 21.347 -0.1825 1.7000 C +ATOM 679 HB1 ALA 42 -22.576 25.365 21.089 0.0603 1.2000 H +ATOM 680 HB2 ALA 42 -23.293 26.873 20.474 0.0603 1.2000 H +ATOM 681 HB3 ALA 42 -21.980 26.935 21.662 0.0603 1.2000 H +ATOM 682 C ALA 42 -23.291 25.720 23.740 0.5973 1.7000 C +ATOM 683 O ALA 42 -23.475 24.535 23.989 -0.5679 1.5000 O +ATOM 684 N LYS 43 -22.574 26.510 24.550 -0.3479 1.5500 N +ATOM 685 H LYS 43 -22.444 27.484 24.317 0.2747 1.3000 H +ATOM 686 CA LYS 43 -22.013 26.008 25.795 -0.2400 1.7000 C +ATOM 687 HA LYS 43 -21.413 25.123 25.578 0.1426 1.2000 H +ATOM 688 CB LYS 43 -21.110 27.059 26.424 -0.0094 1.7000 C +ATOM 689 HB2 LYS 43 -21.615 28.026 26.409 0.0362 1.2000 H +ATOM 690 HB3 LYS 43 -20.918 26.789 27.464 0.0362 1.2000 H +ATOM 691 CG LYS 43 -19.791 27.148 25.708 0.0187 1.7000 C +ATOM 692 HG2 LYS 43 -19.216 26.242 25.910 0.0103 1.2000 H +ATOM 693 HG3 LYS 43 -19.938 27.243 24.632 0.0103 1.2000 H +ATOM 694 CD LYS 43 -19.036 28.368 26.217 -0.0479 1.7000 C +ATOM 695 HD2 LYS 43 -19.523 29.279 25.864 0.0621 1.2000 H +ATOM 696 HD3 LYS 43 -19.034 28.363 27.308 0.0621 1.2000 H +ATOM 697 CE LYS 43 -17.604 28.328 25.733 -0.0143 1.7000 C +ATOM 698 HE2 LYS 43 -17.154 27.383 26.042 0.1135 1.2000 H +ATOM 699 HE3 LYS 43 -17.597 28.377 24.643 0.1135 1.2000 H +ATOM 700 NZ LYS 43 -16.802 29.445 26.283 -0.3854 1.5500 N +ATOM 701 HZ1 LYS 43 -16.779 29.375 27.292 0.3400 1.3000 H +ATOM 702 HZ2 LYS 43 -15.857 29.399 25.930 0.3400 1.3000 H +ATOM 703 HZ3 LYS 43 -17.219 30.327 26.019 0.3400 1.3000 H +ATOM 704 C LYS 43 -23.104 25.580 26.783 0.7341 1.7000 C +ATOM 705 O LYS 43 -22.953 24.571 27.481 -0.5894 1.5000 O +ATOM 706 N SER 44 -24.201 26.319 26.785 -0.4157 1.5500 N +ATOM 707 H SER 44 -24.274 27.130 26.188 0.2719 1.3000 H +ATOM 708 CA SER 44 -25.331 25.960 27.643 -0.0249 1.7000 C +ATOM 709 HA SER 44 -24.971 25.842 28.666 0.0843 1.2000 H +ATOM 710 CB SER 44 -26.391 27.063 27.631 0.2117 1.7000 C +ATOM 711 HB2 SER 44 -25.940 28.003 27.950 0.0352 1.2000 H +ATOM 712 HB3 SER 44 -26.798 27.184 26.627 0.0352 1.2000 H +ATOM 713 OG SER 44 -27.434 26.722 28.524 -0.6546 1.5000 O +ATOM 714 HG SER 44 -27.883 25.936 28.192 0.4275 1.2000 H +ATOM 715 C SER 44 -25.958 24.636 27.185 0.5973 1.7000 C +ATOM 716 O SER 44 -26.204 23.743 27.992 -0.5679 1.5000 O +ATOM 717 N GLU 45 -26.142 24.482 25.875 -0.5163 1.5500 N +ATOM 718 H GLU 45 -25.917 25.223 25.226 0.2936 1.3000 H +ATOM 719 CA GLU 45 -26.655 23.206 25.367 0.0397 1.7000 C +ATOM 720 HA GLU 45 -27.608 22.989 25.851 0.1105 1.2000 H +ATOM 721 CB GLU 45 -26.894 23.280 23.854 0.0560 1.7000 C +ATOM 722 HB2 GLU 45 -25.986 23.630 23.361 -0.0173 1.2000 H +ATOM 723 HB3 GLU 45 -27.114 22.282 23.474 -0.0173 1.2000 H +ATOM 724 CG GLU 45 -28.044 24.209 23.481 0.0136 1.7000 C +ATOM 725 HG2 GLU 45 -27.862 25.205 23.879 -0.0425 1.2000 H +ATOM 726 HG3 GLU 45 -28.095 24.291 22.397 -0.0425 1.2000 H +ATOM 727 CD GLU 45 -29.391 23.702 23.992 0.8054 1.7000 C +ATOM 728 OE1 GLU 45 -29.723 22.522 23.745 -0.8188 1.5000 O +ATOM 729 OE2 GLU 45 -30.116 24.476 24.665 -0.8188 1.5000 O +ATOM 730 C GLU 45 -25.701 22.067 25.672 0.5366 1.7000 C +ATOM 731 O GLU 45 -26.121 20.948 26.022 -0.5819 1.5000 O +ATOM 732 N LEU 46 -24.401 22.327 25.547 -0.4157 1.5500 N +ATOM 733 H LEU 46 -24.078 23.243 25.273 0.2719 1.3000 H +ATOM 734 CA LEU 46 -23.438 21.300 25.895 -0.0518 1.7000 C +ATOM 735 HA LEU 46 -23.647 20.440 25.260 0.0922 1.2000 H +ATOM 736 CB LEU 46 -22.008 21.784 25.589 -0.1102 1.7000 C +ATOM 737 HB2 LEU 46 -21.929 22.011 24.525 0.0457 1.2000 H +ATOM 738 HB3 LEU 46 -21.817 22.702 26.142 0.0457 1.2000 H +ATOM 739 CG LEU 46 -20.933 20.764 25.971 0.3531 1.7000 C +ATOM 740 HG LEU 46 -20.996 20.532 27.034 -0.0361 1.2000 H +ATOM 741 CD1 LEU 46 -21.120 19.446 25.158 -0.4121 1.7000 C +ATOM 742 HD11 LEU 46 -20.283 18.776 25.322 0.1000 1.2000 H +ATOM 743 HD12 LEU 46 -22.036 18.938 25.447 0.1000 1.2000 H +ATOM 744 HD13 LEU 46 -21.183 19.705 24.106 0.1000 1.2000 H +ATOM 745 CD2 LEU 46 -19.520 21.312 25.719 -0.4121 1.7000 C +ATOM 746 HD21 LEU 46 -18.777 20.582 26.038 0.1000 1.2000 H +ATOM 747 HD22 LEU 46 -19.386 21.532 24.660 0.1000 1.2000 H +ATOM 748 HD23 LEU 46 -19.383 22.223 26.300 0.1000 1.2000 H +ATOM 749 C LEU 46 -23.546 20.835 27.352 0.5973 1.7000 C +ATOM 750 O LEU 46 -23.547 19.649 27.634 -0.5679 1.5000 O +ATOM 751 N ASP 47 -23.584 21.784 28.281 -0.5163 1.5500 N +ATOM 752 H ASP 47 -23.548 22.763 28.032 0.2936 1.3000 H +ATOM 753 CA ASP 47 -23.646 21.408 29.681 0.0381 1.7000 C +ATOM 754 HA ASP 47 -22.796 20.770 29.915 0.0880 1.2000 H +ATOM 755 CB ASP 47 -23.587 22.673 30.529 -0.0303 1.7000 C +ATOM 756 HB2 ASP 47 -24.349 23.379 30.193 -0.0122 1.2000 H +ATOM 757 HB3 ASP 47 -23.802 22.411 31.566 -0.0122 1.2000 H +ATOM 758 CG ASP 47 -22.226 23.342 30.485 0.7994 1.7000 C +ATOM 759 OD1 ASP 47 -21.288 22.769 29.898 -0.8014 1.5000 O +ATOM 760 OD2 ASP 47 -22.091 24.430 31.102 -0.8014 1.5000 O +ATOM 761 C ASP 47 -24.934 20.626 29.969 0.5366 1.7000 C +ATOM 762 O ASP 47 -24.888 19.685 30.777 -0.5819 1.5000 O +ATOM 763 N LYS 48 -26.034 20.995 29.319 -0.3479 1.5500 N +ATOM 764 H LYS 48 -25.989 21.776 28.678 0.2747 1.3000 H +ATOM 765 CA LYS 48 -27.319 20.315 29.508 -0.2400 1.7000 C +ATOM 766 HA LYS 48 -27.567 20.281 30.570 0.1426 1.2000 H +ATOM 767 CB LYS 48 -28.399 21.095 28.752 -0.0094 1.7000 C +ATOM 768 HB2 LYS 48 -28.494 22.067 29.239 0.0362 1.2000 H +ATOM 769 HB3 LYS 48 -28.063 21.272 27.731 0.0362 1.2000 H +ATOM 770 CG LYS 48 -29.755 20.450 28.694 0.0187 1.7000 C +ATOM 771 HG2 LYS 48 -29.743 19.634 27.970 0.0103 1.2000 H +ATOM 772 HG3 LYS 48 -29.990 20.036 29.675 0.0103 1.2000 H +ATOM 773 CD LYS 48 -30.874 21.462 28.322 -0.0479 1.7000 C +ATOM 774 HD2 LYS 48 -31.841 20.956 28.343 0.0621 1.2000 H +ATOM 775 HD3 LYS 48 -30.895 22.241 29.086 0.0621 1.2000 H +ATOM 776 CE LYS 48 -30.678 22.133 26.975 -0.0143 1.7000 C +ATOM 777 HE2 LYS 48 -31.289 23.037 26.938 0.1135 1.2000 H +ATOM 778 HE3 LYS 48 -29.634 22.424 26.851 0.1135 1.2000 H +ATOM 779 NZ LYS 48 -31.086 21.252 25.870 -0.3854 1.5500 N +ATOM 780 HZ1 LYS 48 -32.066 21.024 25.942 0.3400 1.3000 H +ATOM 781 HZ2 LYS 48 -30.914 21.730 24.992 0.3400 1.3000 H +ATOM 782 HZ3 LYS 48 -30.530 20.410 25.888 0.3400 1.3000 H +ATOM 783 C LYS 48 -27.201 18.871 28.970 0.7341 1.7000 C +ATOM 784 O LYS 48 -27.693 17.909 29.579 -0.5894 1.5000 O +ATOM 785 N ALA 49 -26.542 18.732 27.823 -0.4157 1.5500 N +ATOM 786 H ALA 49 -26.139 19.537 27.365 0.2719 1.3000 H +ATOM 787 CA ALA 49 -26.404 17.404 27.214 0.0337 1.7000 C +ATOM 788 HA ALA 49 -27.396 16.955 27.139 0.0823 1.2000 H +ATOM 789 CB ALA 49 -25.849 17.554 25.780 -0.1825 1.7000 C +ATOM 790 HB1 ALA 49 -26.531 18.165 25.186 0.0603 1.2000 H +ATOM 791 HB2 ALA 49 -24.868 18.035 25.806 0.0603 1.2000 H +ATOM 792 HB3 ALA 49 -25.755 16.571 25.314 0.0603 1.2000 H +ATOM 793 C ALA 49 -25.514 16.443 27.997 0.5973 1.7000 C +ATOM 794 O ALA 49 -25.764 15.242 28.044 -0.5679 1.5000 O +ATOM 795 N ILE 50 -24.456 16.963 28.596 -0.4157 1.5500 N +ATOM 796 H ILE 50 -24.274 17.955 28.519 0.2719 1.3000 H +ATOM 797 CA ILE 50 -23.501 16.133 29.300 -0.0597 1.7000 C +ATOM 798 HA ILE 50 -23.476 15.130 28.878 0.0869 1.2000 H +ATOM 799 CB ILE 50 -22.082 16.790 29.173 0.1303 1.7000 C +ATOM 800 HB ILE 50 -22.118 17.784 29.621 0.0187 1.2000 H +ATOM 801 CG2 ILE 50 -21.025 15.982 29.895 -0.3204 1.7000 C +ATOM 802 HG21 ILE 50 -20.040 16.411 29.709 0.0882 1.2000 H +ATOM 803 HG22 ILE 50 -21.195 15.979 30.966 0.0882 1.2000 H +ATOM 804 HG23 ILE 50 -21.028 14.946 29.557 0.0882 1.2000 H +ATOM 805 CG1 ILE 50 -21.730 16.950 27.688 -0.0430 1.7000 C +ATOM 806 HG12 ILE 50 -22.483 17.530 27.169 0.0236 1.2000 H +ATOM 807 HG13 ILE 50 -20.791 17.494 27.606 0.0236 1.2000 H +ATOM 808 CD1 ILE 50 -21.599 15.625 26.956 -0.0660 1.7000 C +ATOM 809 HD11 ILE 50 -21.433 15.841 25.901 0.0186 1.2000 H +ATOM 810 HD12 ILE 50 -20.733 15.083 27.327 0.0186 1.2000 H +ATOM 811 HD13 ILE 50 -22.497 15.013 27.040 0.0186 1.2000 H +ATOM 812 C ILE 50 -23.842 15.993 30.775 0.5973 1.7000 C +ATOM 813 O ILE 50 -23.478 15.007 31.404 -0.5679 1.5000 O +ATOM 814 N GLY 51 -24.545 16.974 31.330 -0.4157 1.5500 N +ATOM 815 H GLY 51 -24.832 17.766 30.773 0.2719 1.3000 H +ATOM 816 CA GLY 51 -24.929 16.942 32.740 -0.0252 1.7000 C +ATOM 817 HA2 GLY 51 -25.847 17.519 32.851 0.0698 1.2000 H +ATOM 818 HA3 GLY 51 -25.147 15.917 33.042 0.0698 1.2000 H +ATOM 819 C GLY 51 -23.894 17.525 33.690 0.5973 1.7000 C +ATOM 820 O GLY 51 -23.895 17.206 34.889 -0.5679 1.5000 O +ATOM 821 N ARG 52 -22.997 18.364 33.176 -0.3479 1.5500 N +ATOM 822 H ARG 52 -23.035 18.615 32.197 0.2747 1.3000 H +ATOM 823 CA ARG 52 -22.036 19.050 34.049 -0.2637 1.7000 C +ATOM 824 HA ARG 52 -22.529 19.346 34.976 0.1560 1.2000 H +ATOM 825 CB ARG 52 -20.846 18.168 34.366 -0.0007 1.7000 C +ATOM 826 HB2 ARG 52 -20.229 18.653 35.123 0.0327 1.2000 H +ATOM 827 HB3 ARG 52 -21.198 17.225 34.785 0.0327 1.2000 H +ATOM 828 CG ARG 52 -19.969 17.872 33.124 0.0390 1.7000 C +ATOM 829 HG2 ARG 52 -20.596 17.463 32.340 0.0285 1.2000 H +ATOM 830 HG3 ARG 52 -19.533 18.800 32.755 0.0285 1.2000 H +ATOM 831 CD ARG 52 -18.812 16.903 33.399 0.0486 1.7000 C +ATOM 832 HD2 ARG 52 -18.171 17.311 34.181 0.0687 1.2000 H +ATOM 833 HD3 ARG 52 -19.231 15.966 33.768 0.0687 1.2000 H +ATOM 834 NE ARG 52 -18.027 16.604 32.193 -0.5295 1.5500 N +ATOM 835 HE ARG 52 -18.282 15.780 31.662 0.3456 1.3000 H +ATOM 836 CZ ARG 52 -17.011 17.346 31.762 0.8076 1.7000 C +ATOM 837 NH1 ARG 52 -16.631 18.437 32.442 -0.8627 1.5500 N +ATOM 838 HH11 ARG 52 -15.875 19.006 32.096 0.4478 1.3000 H +ATOM 839 HH12 ARG 52 -17.133 18.708 33.273 0.4478 1.3000 H +ATOM 840 NH2 ARG 52 -16.382 17.021 30.640 -0.8627 1.5500 N +ATOM 841 HH21 ARG 52 -15.626 17.586 30.287 0.4478 1.3000 H +ATOM 842 HH22 ARG 52 -16.701 16.215 30.116 0.4478 1.3000 H +ATOM 843 C ARG 52 -21.546 20.286 33.343 0.7341 1.7000 C +ATOM 844 O ARG 52 -21.824 20.479 32.151 -0.5894 1.5000 O +ATOM 845 N ASN 53 -20.816 21.138 34.066 -0.4157 1.5500 N +ATOM 846 H ASN 53 -20.621 20.948 35.037 0.2719 1.3000 H +ATOM 847 CA ASN 53 -20.272 22.337 33.458 0.0143 1.7000 C +ATOM 848 HA ASN 53 -20.986 22.748 32.742 0.1048 1.2000 H +ATOM 849 CB ASN 53 -20.006 23.390 34.528 -0.2041 1.7000 C +ATOM 850 HB2 ASN 53 -19.366 22.966 35.304 0.0797 1.2000 H +ATOM 851 HB3 ASN 53 -19.480 24.233 34.079 0.0797 1.2000 H +ATOM 852 CG ASN 53 -21.277 23.914 35.145 0.7130 1.7000 C +ATOM 853 OD1 ASN 53 -22.325 23.971 34.496 -0.5931 1.5000 O +ATOM 854 ND2 ASN 53 -21.192 24.313 36.407 -0.9191 1.5500 N +ATOM 855 HD21 ASN 53 -22.012 24.691 36.856 0.4196 1.3000 H +ATOM 856 HD22 ASN 53 -20.314 24.254 36.898 0.4196 1.3000 H +ATOM 857 C ASN 53 -18.986 22.002 32.729 0.5973 1.7000 C +ATOM 858 O ASN 53 -17.951 21.740 33.347 -0.5679 1.5000 O +ATOM 859 N CYS 54 -19.061 22.004 31.389 -0.4157 1.5500 N +ATOM 860 H CYS 54 -19.938 22.221 30.939 0.2719 1.3000 H +ATOM 861 CA CYS 54 -17.969 21.493 30.564 0.0213 1.7000 C +ATOM 862 HA CYS 54 -17.397 20.757 31.129 0.1124 1.2000 H +ATOM 863 CB CYS 54 -18.511 20.789 29.297 -0.1231 1.7000 C +ATOM 864 HB2 CYS 54 -19.115 21.499 28.731 0.1112 1.2000 H +ATOM 865 HB3 CYS 54 -17.695 20.478 28.664 0.1112 1.2000 H +ATOM 866 SG CYS 54 -19.535 19.361 29.678 -0.3119 1.8000 S +ATOM 867 HG CYS 54 -20.543 20.047 30.193 0.1933 1.2000 H +ATOM 868 C CYS 54 -17.012 22.558 30.084 0.5973 1.7000 C +ATOM 869 O CYS 54 -15.914 22.215 29.652 -0.5679 1.5000 O +ATOM 870 N ASN 55 -17.489 23.807 30.080 -0.4157 1.5500 N +ATOM 871 H ASN 55 -18.419 23.979 30.438 0.2719 1.3000 H +ATOM 872 CA ASN 55 -16.753 24.924 29.472 0.0143 1.7000 C +ATOM 873 HA ASN 55 -17.447 25.762 29.401 0.1048 1.2000 H +ATOM 874 CB ASN 55 -15.574 25.319 30.339 -0.2041 1.7000 C +ATOM 875 HB2 ASN 55 -15.891 25.339 31.382 0.0797 1.2000 H +ATOM 876 HB3 ASN 55 -14.774 24.581 30.258 0.0797 1.2000 H +ATOM 877 CG ASN 55 -15.046 26.712 30.004 0.7130 1.7000 C +ATOM 878 OD1 ASN 55 -15.779 27.576 29.490 -0.5931 1.5000 O +ATOM 879 ND2 ASN 55 -13.773 26.924 30.274 -0.9191 1.5500 N +ATOM 880 HD21 ASN 55 -13.424 27.869 30.167 0.4196 1.3000 H +ATOM 881 HD22 ASN 55 -13.176 26.186 30.621 0.4196 1.3000 H +ATOM 882 C ASN 55 -16.237 24.599 28.067 0.5973 1.7000 C +ATOM 883 O ASN 55 -15.084 24.884 27.709 -0.5679 1.5000 O +ATOM 884 N GLY 56 -17.095 23.961 27.303 -0.4157 1.5500 N +ATOM 885 H GLY 56 -18.007 23.712 27.660 0.2719 1.3000 H +ATOM 886 CA GLY 56 -16.809 23.730 25.892 -0.0252 1.7000 C +ATOM 887 HA2 GLY 56 -17.759 23.584 25.383 0.0698 1.2000 H +ATOM 888 HA3 GLY 56 -16.364 24.632 25.471 0.0698 1.2000 H +ATOM 889 C GLY 56 -15.919 22.560 25.539 0.5973 1.7000 C +ATOM 890 O GLY 56 -15.534 22.441 24.383 -0.5679 1.5000 O +ATOM 891 N VAL 57 -15.607 21.684 26.482 -0.4157 1.5500 N +ATOM 892 H VAL 57 -15.958 21.814 27.421 0.2719 1.3000 H +ATOM 893 CA VAL 57 -14.712 20.570 26.252 -0.0875 1.7000 C +ATOM 894 HA VAL 57 -14.601 20.401 25.186 0.0969 1.2000 H +ATOM 895 CB VAL 57 -13.330 20.841 26.866 0.2985 1.7000 C +ATOM 896 HB VAL 57 -13.409 20.823 27.954 -0.0297 1.2000 H +ATOM 897 CG1 VAL 57 -12.347 19.766 26.450 -0.3192 1.7000 C +ATOM 898 HG11 VAL 57 -12.626 18.811 26.894 0.0791 1.2000 H +ATOM 899 HG12 VAL 57 -12.332 19.661 25.367 0.0791 1.2000 H +ATOM 900 HG13 VAL 57 -11.346 20.013 26.804 0.0791 1.2000 H +ATOM 901 CG2 VAL 57 -12.837 22.230 26.473 -0.3192 1.7000 C +ATOM 902 HG21 VAL 57 -13.432 22.999 26.963 0.0791 1.2000 H +ATOM 903 HG22 VAL 57 -11.808 22.361 26.807 0.0791 1.2000 H +ATOM 904 HG23 VAL 57 -12.881 22.362 25.392 0.0791 1.2000 H +ATOM 905 C VAL 57 -15.291 19.325 26.908 0.5973 1.7000 C +ATOM 906 O VAL 57 -15.808 19.403 28.030 -0.5679 1.5000 O +ATOM 907 N ILE 58 -15.196 18.187 26.217 -0.4157 1.5500 N +ATOM 908 H ILE 58 -14.756 18.184 25.309 0.2719 1.3000 H +ATOM 909 CA ILE 58 -15.671 16.916 26.754 -0.0597 1.7000 C +ATOM 910 HA ILE 58 -15.873 17.020 27.820 0.0869 1.2000 H +ATOM 911 CB ILE 58 -16.980 16.445 26.074 0.1303 1.7000 C +ATOM 912 HB ILE 58 -17.277 15.506 26.531 0.0187 1.2000 H +ATOM 913 CG2 ILE 58 -18.139 17.440 26.366 -0.3204 1.7000 C +ATOM 914 HG21 ILE 58 -19.083 17.004 26.047 0.0882 1.2000 H +ATOM 915 HG22 ILE 58 -18.194 17.639 27.437 0.0882 1.2000 H +ATOM 916 HG23 ILE 58 -17.964 18.374 25.837 0.0882 1.2000 H +ATOM 917 CG1 ILE 58 -16.755 16.154 24.572 -0.0430 1.7000 C +ATOM 918 HG12 ILE 58 -16.401 17.051 24.066 0.0236 1.2000 H +ATOM 919 HG13 ILE 58 -16.006 15.373 24.453 0.0236 1.2000 H +ATOM 920 CD1 ILE 58 -18.046 15.674 23.870 -0.0660 1.7000 C +ATOM 921 HD11 ILE 58 -17.814 15.380 22.847 0.0186 1.2000 H +ATOM 922 HD12 ILE 58 -18.456 14.817 24.404 0.0186 1.2000 H +ATOM 923 HD13 ILE 58 -18.788 16.471 23.837 0.0186 1.2000 H +ATOM 924 C ILE 58 -14.619 15.832 26.615 0.5973 1.7000 C +ATOM 925 O ILE 58 -13.596 16.028 25.938 -0.5679 1.5000 O +ATOM 926 N THR 59 -14.848 14.701 27.286 -0.4157 1.5500 N +ATOM 927 H THR 59 -15.693 14.592 27.832 0.2719 1.3000 H +ATOM 928 CA THR 59 -13.964 13.563 27.145 -0.0389 1.7000 C +ATOM 929 HA THR 59 -12.941 13.910 27.000 0.1007 1.2000 H +ATOM 930 CB THR 59 -13.988 12.697 28.419 0.3654 1.7000 C +ATOM 931 HB THR 59 -13.252 11.897 28.333 0.0043 1.2000 H +ATOM 932 CG2 THR 59 -13.660 13.557 29.651 -0.2438 1.7000 C +ATOM 933 HG21 THR 59 -13.525 12.910 30.519 0.0642 1.2000 H +ATOM 934 HG22 THR 59 -12.737 14.111 29.479 0.0642 1.2000 H +ATOM 935 HG23 THR 59 -14.469 14.258 29.861 0.0642 1.2000 H +ATOM 936 OG1 THR 59 -15.293 12.132 28.570 -0.6761 1.5000 O +ATOM 937 HG1 THR 59 -15.320 11.643 29.397 0.4102 1.2000 H +ATOM 938 C THR 59 -14.346 12.679 25.970 0.5973 1.7000 C +ATOM 939 O THR 59 -15.454 12.785 25.439 -0.5679 1.5000 O +ATOM 940 N LYS 60 -13.433 11.804 25.560 -0.3479 1.5500 N +ATOM 941 H LYS 60 -12.538 11.745 26.022 0.2747 1.3000 H +ATOM 942 CA LYS 60 -13.743 10.854 24.498 -0.2400 1.7000 C +ATOM 943 HA LYS 60 -14.045 11.412 23.613 0.1426 1.2000 H +ATOM 944 CB LYS 60 -12.519 10.008 24.135 -0.0094 1.7000 C +ATOM 945 HB2 LYS 60 -11.699 10.687 23.896 0.0362 1.2000 H +ATOM 946 HB3 LYS 60 -12.226 9.411 25.001 0.0362 1.2000 H +ATOM 947 CG LYS 60 -12.741 9.084 22.947 0.0187 1.7000 C +ATOM 948 HG2 LYS 60 -13.483 8.329 23.212 0.0103 1.2000 H +ATOM 949 HG3 LYS 60 -13.119 9.663 22.104 0.0103 1.2000 H +ATOM 950 CD LYS 60 -11.447 8.385 22.537 -0.0479 1.7000 C +ATOM 951 HD2 LYS 60 -10.716 9.138 22.238 0.0621 1.2000 H +ATOM 952 HD3 LYS 60 -11.057 7.836 23.396 0.0621 1.2000 H +ATOM 953 CE LYS 60 -11.662 7.411 21.388 -0.0143 1.7000 C +ATOM 954 HE2 LYS 60 -12.380 6.648 21.695 0.1135 1.2000 H +ATOM 955 HE3 LYS 60 -12.060 7.947 20.525 0.1135 1.2000 H +ATOM 956 NZ LYS 60 -10.384 6.773 21.041 -0.3854 1.5500 N +ATOM 957 HZ1 LYS 60 -10.040 6.265 21.845 0.3400 1.3000 H +ATOM 958 HZ2 LYS 60 -10.528 6.126 20.279 0.3400 1.3000 H +ATOM 959 HZ3 LYS 60 -9.708 7.473 20.773 0.3400 1.3000 H +ATOM 960 C LYS 60 -14.937 9.984 24.916 0.7341 1.7000 C +ATOM 961 O LYS 60 -15.844 9.752 24.095 -0.5894 1.5000 O +ATOM 962 N ASP 61 -14.993 9.524 26.175 -0.5163 1.5500 N +ATOM 963 H ASP 61 -14.238 9.697 26.821 0.2936 1.3000 H +ATOM 964 CA ASP 61 -16.124 8.706 26.613 0.0381 1.7000 C +ATOM 965 HA ASP 61 -16.185 7.826 25.969 0.0880 1.2000 H +ATOM 966 CB ASP 61 -15.953 8.222 28.063 -0.0303 1.7000 C +ATOM 967 HB2 ASP 61 -15.807 9.084 28.716 -0.0122 1.2000 H +ATOM 968 HB3 ASP 61 -16.865 7.710 28.372 -0.0122 1.2000 H +ATOM 969 CG ASP 61 -14.790 7.261 28.234 0.7994 1.7000 C +ATOM 970 OD1 ASP 61 -14.221 6.793 27.225 -0.8014 1.5000 O +ATOM 971 OD2 ASP 61 -14.447 6.976 29.400 -0.8014 1.5000 O +ATOM 972 C ASP 61 -17.443 9.470 26.478 0.5366 1.7000 C +ATOM 973 O ASP 61 -18.470 8.900 26.075 -0.5819 1.5000 O +ATOM 974 N GLU 62 -17.418 10.766 26.815 -0.5163 1.5500 N +ATOM 975 H GLU 62 -16.563 11.194 27.141 0.2936 1.3000 H +ATOM 976 CA GLU 62 -18.623 11.587 26.698 0.0397 1.7000 C +ATOM 977 HA GLU 62 -19.441 11.079 27.212 0.1105 1.2000 H +ATOM 978 CB GLU 62 -18.419 12.949 27.369 0.0560 1.7000 C +ATOM 979 HB2 GLU 62 -17.444 13.325 27.069 -0.0173 1.2000 H +ATOM 980 HB3 GLU 62 -19.178 13.644 27.025 -0.0173 1.2000 H +ATOM 981 CG GLU 62 -18.495 12.829 28.890 0.0136 1.7000 C +ATOM 982 HG2 GLU 62 -19.538 12.681 29.175 -0.0425 1.2000 H +ATOM 983 HG3 GLU 62 -17.933 11.954 29.218 -0.0425 1.2000 H +ATOM 984 CD GLU 62 -17.948 14.024 29.608 0.8054 1.7000 C +ATOM 985 OE1 GLU 62 -17.246 14.846 28.998 -0.8188 1.5000 O +ATOM 986 OE2 GLU 62 -18.206 14.115 30.838 -0.8188 1.5000 O +ATOM 987 C GLU 62 -19.042 11.752 25.237 0.5366 1.7000 C +ATOM 988 O GLU 62 -20.238 11.656 24.921 -0.5819 1.5000 O +ATOM 989 N ALA 63 -18.064 11.976 24.362 -0.4157 1.5500 N +ATOM 990 H ALA 63 -17.102 12.029 24.666 0.2719 1.3000 H +ATOM 991 CA ALA 63 -18.372 12.061 22.937 0.0337 1.7000 C +ATOM 992 HA ALA 63 -19.093 12.866 22.788 0.0823 1.2000 H +ATOM 993 CB ALA 63 -17.121 12.403 22.162 -0.1825 1.7000 C +ATOM 994 HB1 ALA 63 -17.372 12.535 21.109 0.0603 1.2000 H +ATOM 995 HB2 ALA 63 -16.685 13.326 22.543 0.0603 1.2000 H +ATOM 996 HB3 ALA 63 -16.386 11.603 22.252 0.0603 1.2000 H +ATOM 997 C ALA 63 -18.990 10.767 22.433 0.5973 1.7000 C +ATOM 998 O ALA 63 -19.931 10.799 21.646 -0.5679 1.5000 O +ATOM 999 N GLU 64 -18.453 9.632 22.874 -0.5163 1.5500 N +ATOM 1000 H GLU 64 -17.677 9.643 23.522 0.2936 1.3000 H +ATOM 1001 CA GLU 64 -18.968 8.341 22.401 0.0397 1.7000 C +ATOM 1002 HA GLU 64 -19.046 8.380 21.314 0.1105 1.2000 H +ATOM 1003 CB GLU 64 -17.987 7.206 22.749 0.0560 1.7000 C +ATOM 1004 HB2 GLU 64 -17.728 7.282 23.805 -0.0173 1.2000 H +ATOM 1005 HB3 GLU 64 -18.457 6.239 22.564 -0.0173 1.2000 H +ATOM 1006 CG GLU 64 -16.738 7.326 21.875 0.0136 1.7000 C +ATOM 1007 HG2 GLU 64 -17.006 7.075 20.847 -0.0425 1.2000 H +ATOM 1008 HG3 GLU 64 -16.371 8.353 21.880 -0.0425 1.2000 H +ATOM 1009 CD GLU 64 -15.607 6.433 22.328 0.8054 1.7000 C +ATOM 1010 OE1 GLU 64 -15.646 5.936 23.489 -0.8188 1.5000 O +ATOM 1011 OE2 GLU 64 -14.683 6.234 21.507 -0.8188 1.5000 O +ATOM 1012 C GLU 64 -20.373 8.092 22.937 0.5366 1.7000 C +ATOM 1013 O GLU 64 -21.231 7.530 22.244 -0.5819 1.5000 O +ATOM 1014 N LYS 65 -20.657 8.567 24.156 -0.3479 1.5500 N +ATOM 1015 H LYS 65 -19.947 9.027 24.711 0.2747 1.3000 H +ATOM 1016 CA LYS 65 -22.005 8.416 24.690 -0.2400 1.7000 C +ATOM 1017 HA LYS 65 -22.279 7.365 24.591 0.1426 1.2000 H +ATOM 1018 CB LYS 65 -22.064 8.770 26.185 -0.0094 1.7000 C +ATOM 1019 HB2 LYS 65 -21.291 8.198 26.701 0.0362 1.2000 H +ATOM 1020 HB3 LYS 65 -21.858 9.832 26.324 0.0362 1.2000 H +ATOM 1021 CG LYS 65 -23.406 8.431 26.778 0.0187 1.7000 C +ATOM 1022 HG2 LYS 65 -24.176 9.081 26.359 0.0103 1.2000 H +ATOM 1023 HG3 LYS 65 -23.649 7.395 26.538 0.0103 1.2000 H +ATOM 1024 CD LYS 65 -23.389 8.594 28.297 -0.0479 1.7000 C +ATOM 1025 HD2 LYS 65 -22.558 8.017 28.707 0.0621 1.2000 H +ATOM 1026 HD3 LYS 65 -23.245 9.647 28.545 0.0621 1.2000 H +ATOM 1027 CE LYS 65 -24.693 8.090 28.917 -0.0143 1.7000 C +ATOM 1028 HE2 LYS 65 -25.519 8.713 28.570 0.1135 1.2000 H +ATOM 1029 HE3 LYS 65 -24.871 7.049 28.641 0.1135 1.2000 H +ATOM 1030 NZ LYS 65 -24.538 8.220 30.401 -0.3854 1.5500 N +ATOM 1031 HZ1 LYS 65 -25.437 8.096 30.850 0.3400 1.3000 H +ATOM 1032 HZ2 LYS 65 -23.893 7.515 30.736 0.3400 1.3000 H +ATOM 1033 HZ3 LYS 65 -24.170 9.136 30.629 0.3400 1.3000 H +ATOM 1034 C LYS 65 -23.029 9.238 23.883 0.7341 1.7000 C +ATOM 1035 O LYS 65 -24.112 8.744 23.545 -0.5894 1.5000 O +ATOM 1036 N LEU 66 -22.690 10.497 23.582 -0.4157 1.5500 N +ATOM 1037 H LEU 66 -21.799 10.871 23.879 0.2719 1.3000 H +ATOM 1038 CA LEU 66 -23.551 11.302 22.703 -0.0518 1.7000 C +ATOM 1039 HA LEU 66 -24.533 11.404 23.166 0.0922 1.2000 H +ATOM 1040 CB LEU 66 -22.964 12.709 22.440 -0.1102 1.7000 C +ATOM 1041 HB2 LEU 66 -21.965 12.594 22.016 0.0457 1.2000 H +ATOM 1042 HB3 LEU 66 -23.586 13.201 21.691 0.0457 1.2000 H +ATOM 1043 CG LEU 66 -22.869 13.635 23.670 0.3531 1.7000 C +ATOM 1044 HG LEU 66 -22.250 13.154 24.425 -0.0361 1.2000 H +ATOM 1045 CD1 LEU 66 -22.180 14.953 23.272 -0.4121 1.7000 C +ATOM 1046 HD11 LEU 66 -22.733 15.814 23.651 0.1000 1.2000 H +ATOM 1047 HD12 LEU 66 -21.171 14.973 23.685 0.1000 1.2000 H +ATOM 1048 HD13 LEU 66 -22.108 15.045 22.188 0.1000 1.2000 H +ATOM 1049 CD2 LEU 66 -24.227 13.902 24.311 -0.4121 1.7000 C +ATOM 1050 HD21 LEU 66 -24.113 14.588 25.151 0.1000 1.2000 H +ATOM 1051 HD22 LEU 66 -24.910 14.337 23.580 0.1000 1.2000 H +ATOM 1052 HD23 LEU 66 -24.651 12.975 24.693 0.1000 1.2000 H +ATOM 1053 C LEU 66 -23.745 10.609 21.374 0.5973 1.7000 C +ATOM 1054 O LEU 66 -24.833 10.624 20.825 -0.5679 1.5000 O +ATOM 1055 N PHE 67 -22.659 10.035 20.847 -0.4157 1.5500 N +ATOM 1056 H PHE 67 -21.772 10.069 21.330 0.2719 1.3000 H +ATOM 1057 CA PHE 67 -22.735 9.375 19.545 -0.0024 1.7000 C +ATOM 1058 HA PHE 67 -23.099 10.100 18.818 0.0978 1.2000 H +ATOM 1059 CB PHE 67 -21.324 8.931 19.177 -0.0343 1.7000 C +ATOM 1060 HB2 PHE 67 -20.669 9.798 19.254 0.0295 1.2000 H +ATOM 1061 HB3 PHE 67 -20.978 8.188 19.890 0.0295 1.2000 H +ATOM 1062 CG PHE 67 -21.154 8.365 17.772 0.0118 1.7000 C +ATOM 1063 CD1 PHE 67 -21.860 8.857 16.677 -0.1256 1.7000 C +ATOM 1064 HD1 PHE 67 -22.606 9.626 16.801 0.1330 1.2000 H +ATOM 1065 CE1 PHE 67 -21.659 8.320 15.396 -0.1704 1.7000 C +ATOM 1066 HE1 PHE 67 -22.218 8.715 14.561 0.1430 1.2000 H +ATOM 1067 CZ PHE 67 -20.709 7.372 15.194 -0.1072 1.7000 C +ATOM 1068 HZ PHE 67 -20.507 6.989 14.211 0.1297 1.2000 H +ATOM 1069 CE2 PHE 67 -19.971 6.893 16.265 -0.1704 1.7000 C +ATOM 1070 HE2 PHE 67 -19.236 6.118 16.110 0.1430 1.2000 H +ATOM 1071 CD2 PHE 67 -20.208 7.389 17.562 -0.1256 1.7000 C +ATOM 1072 HD2 PHE 67 -19.613 7.021 18.386 0.1330 1.2000 H +ATOM 1073 C PHE 67 -23.693 8.184 19.599 0.5973 1.7000 C +ATOM 1074 O PHE 67 -24.535 8.013 18.693 -0.5679 1.5000 O +ATOM 1075 N ASN 68 -23.624 7.378 20.656 -0.4157 1.5500 N +ATOM 1076 H ASN 68 -22.931 7.535 21.373 0.2719 1.3000 H +ATOM 1077 CA ASN 68 -24.568 6.274 20.818 0.0143 1.7000 C +ATOM 1078 HA ASN 68 -24.488 5.591 19.977 0.1048 1.2000 H +ATOM 1079 CB ASN 68 -24.280 5.511 22.133 -0.2041 1.7000 C +ATOM 1080 HB2 ASN 68 -24.123 6.218 22.946 0.0797 1.2000 H +ATOM 1081 HB3 ASN 68 -25.146 4.899 22.387 0.0797 1.2000 H +ATOM 1082 CG ASN 68 -23.084 4.578 22.019 0.7130 1.7000 C +ATOM 1083 OD1 ASN 68 -22.848 4.011 20.962 -0.5931 1.5000 O +ATOM 1084 ND2 ASN 68 -22.340 4.395 23.112 -0.9191 1.5500 N +ATOM 1085 HD21 ASN 68 -21.537 3.787 23.061 0.4196 1.3000 H +ATOM 1086 HD22 ASN 68 -22.550 4.902 23.956 0.4196 1.3000 H +ATOM 1087 C ASN 68 -26.009 6.794 20.835 0.5973 1.7000 C +ATOM 1088 O ASN 68 -26.941 6.250 20.190 -0.5679 1.5000 O +ATOM 1089 N GLN 69 -26.217 7.865 21.605 -0.4157 1.5500 N +ATOM 1090 H GLN 69 -25.457 8.299 22.109 0.2719 1.3000 H +ATOM 1091 CA GLN 69 -27.548 8.463 21.655 -0.0031 1.7000 C +ATOM 1092 HA GLN 69 -28.253 7.700 21.987 0.0850 1.2000 H +ATOM 1093 CB GLN 69 -27.587 9.615 22.672 -0.0036 1.7000 C +ATOM 1094 HB2 GLN 69 -26.819 10.342 22.412 0.0171 1.2000 H +ATOM 1095 HB3 GLN 69 -28.558 10.109 22.616 0.0171 1.2000 H +ATOM 1096 CG GLN 69 -27.373 9.134 24.093 -0.0645 1.7000 C +ATOM 1097 HG2 GLN 69 -28.230 8.522 24.378 0.0352 1.2000 H +ATOM 1098 HG3 GLN 69 -26.494 8.499 24.157 0.0352 1.2000 H +ATOM 1099 CD GLN 69 -27.226 10.254 25.092 0.6951 1.7000 C +ATOM 1100 OE1 GLN 69 -27.133 11.451 24.715 -0.6086 1.5000 O +ATOM 1101 NE2 GLN 69 -27.205 9.885 26.356 -0.9407 1.5500 N +ATOM 1102 HE21 GLN 69 -27.311 8.913 26.596 0.4251 1.3000 H +ATOM 1103 HE22 GLN 69 -27.115 10.596 27.066 0.4251 1.3000 H +ATOM 1104 C GLN 69 -28.023 8.964 20.310 0.5973 1.7000 C +ATOM 1105 O GLN 69 -29.195 8.816 19.960 -0.5679 1.5000 O +ATOM 1106 N ASP 70 -27.109 9.570 19.552 -0.5163 1.5500 N +ATOM 1107 H ASP 70 -26.160 9.676 19.880 0.2936 1.3000 H +ATOM 1108 CA ASP 70 -27.476 10.146 18.271 0.0381 1.7000 C +ATOM 1109 HA ASP 70 -28.389 10.729 18.397 0.0880 1.2000 H +ATOM 1110 CB ASP 70 -26.365 11.098 17.807 -0.0303 1.7000 C +ATOM 1111 HB2 ASP 70 -25.409 10.574 17.815 -0.0122 1.2000 H +ATOM 1112 HB3 ASP 70 -26.585 11.421 16.789 -0.0122 1.2000 H +ATOM 1113 CG ASP 70 -26.265 12.344 18.675 0.7994 1.7000 C +ATOM 1114 OD1 ASP 70 -27.259 12.674 19.382 -0.8014 1.5000 O +ATOM 1115 OD2 ASP 70 -25.198 13.006 18.617 -0.8014 1.5000 O +ATOM 1116 C ASP 70 -27.764 9.090 17.193 0.5366 1.7000 C +ATOM 1117 O ASP 70 -28.678 9.274 16.387 -0.5819 1.5000 O +ATOM 1118 N VAL 71 -26.993 8.012 17.195 -0.4157 1.5500 N +ATOM 1119 H VAL 71 -26.257 7.909 17.879 0.2719 1.3000 H +ATOM 1120 CA VAL 71 -27.285 6.901 16.262 -0.0875 1.7000 C +ATOM 1121 HA VAL 71 -27.361 7.304 15.251 0.0969 1.2000 H +ATOM 1122 CB VAL 71 -26.157 5.875 16.287 0.2985 1.7000 C +ATOM 1123 HB VAL 71 -25.964 5.551 17.311 -0.0297 1.2000 H +ATOM 1124 CG1 VAL 71 -26.550 4.658 15.436 -0.3192 1.7000 C +ATOM 1125 HG11 VAL 71 -25.696 3.985 15.348 0.0791 1.2000 H +ATOM 1126 HG12 VAL 71 -27.358 4.104 15.912 0.0791 1.2000 H +ATOM 1127 HG13 VAL 71 -26.859 4.973 14.439 0.0791 1.2000 H +ATOM 1128 CG2 VAL 71 -24.865 6.501 15.691 -0.3192 1.7000 C +ATOM 1129 HG21 VAL 71 -24.055 5.772 15.711 0.0791 1.2000 H +ATOM 1130 HG22 VAL 71 -25.044 6.803 14.659 0.0791 1.2000 H +ATOM 1131 HG23 VAL 71 -24.556 7.377 16.257 0.0791 1.2000 H +ATOM 1132 C VAL 71 -28.632 6.273 16.622 0.5973 1.7000 C +ATOM 1133 O VAL 71 -29.470 6.020 15.725 -0.5679 1.5000 O +ATOM 1134 N ASP 72 -28.852 6.028 17.921 -0.5163 1.5500 N +ATOM 1135 H ASP 72 -28.149 6.258 18.610 0.2936 1.3000 H +ATOM 1136 CA ASP 72 -30.135 5.474 18.372 0.0381 1.7000 C +ATOM 1137 HA ASP 72 -30.277 4.485 17.936 0.0880 1.2000 H +ATOM 1138 CB ASP 72 -30.050 5.339 19.905 -0.0303 1.7000 C +ATOM 1139 HB2 ASP 72 -29.140 4.790 20.149 -0.0122 1.2000 H +ATOM 1140 HB3 ASP 72 -29.980 6.326 20.360 -0.0122 1.2000 H +ATOM 1141 CG ASP 72 -31.217 4.598 20.532 0.7994 1.7000 C +ATOM 1142 OD1 ASP 72 -30.978 3.848 21.505 -0.8014 1.5000 O +ATOM 1143 OD2 ASP 72 -32.364 4.811 20.133 -0.8014 1.5000 O +ATOM 1144 C ASP 72 -31.273 6.402 17.910 0.5366 1.7000 C +ATOM 1145 O ASP 72 -32.273 5.958 17.327 -0.5819 1.5000 O +ATOM 1146 N ALA 73 -31.119 7.711 18.092 -0.4157 1.5500 N +ATOM 1147 H ALA 73 -30.289 8.068 18.544 0.2719 1.3000 H +ATOM 1148 CA ALA 73 -32.156 8.643 17.684 0.0337 1.7000 C +ATOM 1149 HA ALA 73 -33.081 8.346 18.179 0.0823 1.2000 H +ATOM 1150 CB ALA 73 -31.817 10.077 18.167 -0.1825 1.7000 C +ATOM 1151 HB1 ALA 73 -32.626 10.755 17.896 0.0603 1.2000 H +ATOM 1152 HB2 ALA 73 -31.699 10.081 19.251 0.0603 1.2000 H +ATOM 1153 HB3 ALA 73 -30.891 10.420 17.704 0.0603 1.2000 H +ATOM 1154 C ALA 73 -32.415 8.632 16.180 0.5973 1.7000 C +ATOM 1155 O ALA 73 -33.569 8.783 15.732 -0.5679 1.5000 O +ATOM 1156 N ALA 74 -31.365 8.468 15.385 -0.4157 1.5500 N +ATOM 1157 H ALA 74 -30.436 8.370 15.774 0.2719 1.3000 H +ATOM 1158 CA ALA 74 -31.549 8.397 13.938 0.0337 1.7000 C +ATOM 1159 HA ALA 74 -32.106 9.276 13.610 0.0823 1.2000 H +ATOM 1160 CB ALA 74 -30.197 8.400 13.233 -0.1825 1.7000 C +ATOM 1161 HB1 ALA 74 -30.347 8.336 12.155 0.0603 1.2000 H +ATOM 1162 HB2 ALA 74 -29.674 9.331 13.456 0.0603 1.2000 H +ATOM 1163 HB3 ALA 74 -29.585 7.561 13.561 0.0603 1.2000 H +ATOM 1164 C ALA 74 -32.335 7.153 13.556 0.5973 1.7000 C +ATOM 1165 O ALA 74 -33.238 7.230 12.726 -0.5679 1.5000 O +ATOM 1166 N VAL 75 -31.985 6.019 14.166 -0.4157 1.5500 N +ATOM 1167 H VAL 75 -31.240 6.006 14.851 0.2719 1.3000 H +ATOM 1168 CA VAL 75 -32.725 4.790 13.875 -0.0875 1.7000 C +ATOM 1169 HA VAL 75 -32.703 4.607 12.800 0.0969 1.2000 H +ATOM 1170 CB VAL 75 -32.092 3.600 14.587 0.2985 1.7000 C +ATOM 1171 HB VAL 75 -31.994 3.821 15.650 -0.0297 1.2000 H +ATOM 1172 CG1 VAL 75 -32.991 2.360 14.432 -0.3192 1.7000 C +ATOM 1173 HG11 VAL 75 -32.464 1.481 14.804 0.0791 1.2000 H +ATOM 1174 HG12 VAL 75 -33.904 2.459 15.018 0.0791 1.2000 H +ATOM 1175 HG13 VAL 75 -33.239 2.202 13.382 0.0791 1.2000 H +ATOM 1176 CG2 VAL 75 -30.686 3.296 14.025 -0.3192 1.7000 C +ATOM 1177 HG21 VAL 75 -30.218 2.504 14.609 0.0791 1.2000 H +ATOM 1178 HG22 VAL 75 -30.775 2.971 12.990 0.0791 1.2000 H +ATOM 1179 HG23 VAL 75 -30.051 4.178 14.064 0.0791 1.2000 H +ATOM 1180 C VAL 75 -34.179 4.914 14.316 0.5973 1.7000 C +ATOM 1181 O VAL 75 -35.091 4.540 13.570 -0.5679 1.5000 O +ATOM 1182 N ARG 76 -34.415 5.436 15.512 -0.3479 1.5500 N +ATOM 1183 H ARG 76 -33.652 5.740 16.101 0.2747 1.3000 H +ATOM 1184 CA ARG 76 -35.799 5.645 15.945 -0.2637 1.7000 C +ATOM 1185 HA ARG 76 -36.323 4.688 15.916 0.1560 1.2000 H +ATOM 1186 CB ARG 76 -35.800 6.168 17.368 -0.0007 1.7000 C +ATOM 1187 HB2 ARG 76 -35.141 7.033 17.464 0.0327 1.2000 H +ATOM 1188 HB3 ARG 76 -36.819 6.487 17.598 0.0327 1.2000 H +ATOM 1189 CG ARG 76 -35.399 5.116 18.310 0.0390 1.7000 C +ATOM 1190 HG2 ARG 76 -35.776 4.145 17.986 0.0285 1.2000 H +ATOM 1191 HG3 ARG 76 -34.316 5.063 18.376 0.0285 1.2000 H +ATOM 1192 CD ARG 76 -35.986 5.413 19.660 0.0486 1.7000 C +ATOM 1193 HD2 ARG 76 -35.727 6.438 19.931 0.0687 1.2000 H +ATOM 1194 HD3 ARG 76 -37.073 5.346 19.620 0.0687 1.2000 H +ATOM 1195 NE ARG 76 -35.424 4.543 20.677 -0.5295 1.5500 N +ATOM 1196 HE ARG 76 -34.475 4.738 20.972 0.3456 1.3000 H +ATOM 1197 CZ ARG 76 -36.040 3.475 21.168 0.8076 1.7000 C +ATOM 1198 NH1 ARG 76 -37.245 3.124 20.733 -0.8627 1.5500 N +ATOM 1199 HH11 ARG 76 -37.693 3.670 20.014 0.4478 1.3000 H +ATOM 1200 HH12 ARG 76 -37.702 2.311 21.115 0.4478 1.3000 H +ATOM 1201 NH2 ARG 76 -35.439 2.757 22.098 -0.8627 1.5500 N +ATOM 1202 HH21 ARG 76 -34.511 3.018 22.403 0.4478 1.3000 H +ATOM 1203 HH22 ARG 76 -35.880 1.931 22.469 0.4478 1.3000 H +ATOM 1204 C ARG 76 -36.573 6.596 15.059 0.7341 1.7000 C +ATOM 1205 O ARG 76 -37.773 6.388 14.816 -0.5894 1.5000 O +ATOM 1206 N GLY 77 -35.910 7.628 14.557 -0.4157 1.5500 N +ATOM 1207 H GLY 77 -34.935 7.759 14.786 0.2719 1.3000 H +ATOM 1208 CA GLY 77 -36.538 8.578 13.665 -0.0252 1.7000 C +ATOM 1209 HA2 GLY 77 -37.391 9.040 14.163 0.0698 1.2000 H +ATOM 1210 HA3 GLY 77 -35.819 9.356 13.409 0.0698 1.2000 H +ATOM 1211 C GLY 77 -37.005 7.898 12.390 0.5973 1.7000 C +ATOM 1212 O GLY 77 -38.089 8.171 11.866 -0.5679 1.5000 O +ATOM 1213 N ILE 78 -36.183 6.986 11.886 -0.4157 1.5500 N +ATOM 1214 H ILE 78 -35.296 6.794 12.332 0.2719 1.3000 H +ATOM 1215 CA ILE 78 -36.582 6.222 10.734 -0.0597 1.7000 C +ATOM 1216 HA ILE 78 -36.873 6.906 9.935 0.0869 1.2000 H +ATOM 1217 CB ILE 78 -35.401 5.380 10.249 0.1303 1.7000 C +ATOM 1218 HB ILE 78 -34.939 4.869 11.092 0.0187 1.2000 H +ATOM 1219 CG2 ILE 78 -35.879 4.318 9.244 -0.3204 1.7000 C +ATOM 1220 HG21 ILE 78 -35.024 3.804 8.820 0.0882 1.2000 H +ATOM 1221 HG22 ILE 78 -36.483 3.557 9.737 0.0882 1.2000 H +ATOM 1222 HG23 ILE 78 -36.455 4.775 8.440 0.0882 1.2000 H +ATOM 1223 CG1 ILE 78 -34.371 6.290 9.581 -0.0430 1.7000 C +ATOM 1224 HG12 ILE 78 -34.754 6.637 8.621 0.0236 1.2000 H +ATOM 1225 HG13 ILE 78 -34.192 7.158 10.214 0.0236 1.2000 H +ATOM 1226 CD1 ILE 78 -33.038 5.601 9.375 -0.0660 1.7000 C +ATOM 1227 HD11 ILE 78 -32.299 6.329 9.041 0.0186 1.2000 H +ATOM 1228 HD12 ILE 78 -32.696 5.160 10.312 0.0186 1.2000 H +ATOM 1229 HD13 ILE 78 -33.113 4.827 8.614 0.0186 1.2000 H +ATOM 1230 C ILE 78 -37.774 5.324 11.043 0.5973 1.7000 C +ATOM 1231 O ILE 78 -38.724 5.283 10.265 -0.5679 1.5000 O +ATOM 1232 N LEU 79 -37.701 4.593 12.150 -0.4157 1.5500 N +ATOM 1233 H LEU 79 -36.897 4.652 12.759 0.2719 1.3000 H +ATOM 1234 CA LEU 79 -38.764 3.625 12.454 -0.0518 1.7000 C +ATOM 1235 HA LEU 79 -38.920 3.010 11.569 0.0922 1.2000 H +ATOM 1236 CB LEU 79 -38.355 2.709 13.602 -0.1102 1.7000 C +ATOM 1237 HB2 LEU 79 -38.154 3.326 14.480 0.0457 1.2000 H +ATOM 1238 HB3 LEU 79 -39.196 2.056 13.839 0.0457 1.2000 H +ATOM 1239 CG LEU 79 -37.135 1.833 13.323 0.3531 1.7000 C +ATOM 1240 HG LEU 79 -36.288 2.476 13.111 -0.0361 1.2000 H +ATOM 1241 CD1 LEU 79 -36.760 1.007 14.564 -0.4121 1.7000 C +ATOM 1242 HD11 LEU 79 -35.849 0.440 14.369 0.1000 1.2000 H +ATOM 1243 HD12 LEU 79 -36.580 1.673 15.409 0.1000 1.2000 H +ATOM 1244 HD13 LEU 79 -37.567 0.318 14.813 0.1000 1.2000 H +ATOM 1245 CD2 LEU 79 -37.294 0.919 12.101 -0.4121 1.7000 C +ATOM 1246 HD21 LEU 79 -36.413 0.286 11.996 0.1000 1.2000 H +ATOM 1247 HD22 LEU 79 -38.174 0.288 12.218 0.1000 1.2000 H +ATOM 1248 HD23 LEU 79 -37.389 1.511 11.191 0.1000 1.2000 H +ATOM 1249 C LEU 79 -40.103 4.286 12.746 0.5973 1.7000 C +ATOM 1250 O LEU 79 -41.164 3.680 12.486 -0.5679 1.5000 O +ATOM 1251 N ARG 80 -40.083 5.526 13.226 -0.3479 1.5500 N +ATOM 1252 H ARG 80 -39.202 5.986 13.412 0.2747 1.3000 H +ATOM 1253 CA ARG 80 -41.337 6.245 13.505 -0.2637 1.7000 C +ATOM 1254 HA ARG 80 -42.089 5.519 13.816 0.1560 1.2000 H +ATOM 1255 CB ARG 80 -41.143 7.222 14.681 -0.0007 1.7000 C +ATOM 1256 HB2 ARG 80 -40.765 6.672 15.544 0.0327 1.2000 H +ATOM 1257 HB3 ARG 80 -40.420 7.993 14.404 0.0327 1.2000 H +ATOM 1258 CG ARG 80 -42.480 7.864 15.034 0.0390 1.7000 C +ATOM 1259 HG2 ARG 80 -42.822 8.580 14.303 0.0285 1.2000 H +ATOM 1260 HG3 ARG 80 -43.238 7.115 15.267 0.0285 1.2000 H +ATOM 1261 CD ARG 80 -42.288 8.831 16.198 0.0486 1.7000 C +ATOM 1262 HD2 ARG 80 -41.901 8.281 17.057 0.0687 1.2000 H +ATOM 1263 HD3 ARG 80 -41.566 9.598 15.912 0.0687 1.2000 H +ATOM 1264 NE ARG 80 -43.568 9.475 16.569 -0.5295 1.5500 N +ATOM 1265 HE ARG 80 -44.387 9.236 16.029 0.3456 1.3000 H +ATOM 1266 CZ ARG 80 -43.674 10.361 17.556 0.8076 1.7000 C +ATOM 1267 NH1 ARG 80 -42.625 10.734 18.284 -0.8627 1.5500 N +ATOM 1268 HH11 ARG 80 -41.711 10.371 18.061 0.4478 1.3000 H +ATOM 1269 HH12 ARG 80 -42.737 11.396 19.037 0.4478 1.3000 H +ATOM 1270 NH2 ARG 80 -44.874 10.878 17.804 -0.8627 1.5500 N +ATOM 1271 HH21 ARG 80 -45.663 10.612 17.235 0.4478 1.3000 H +ATOM 1272 HH22 ARG 80 -44.992 11.545 18.551 0.4478 1.3000 H +ATOM 1273 C ARG 80 -41.918 7.005 12.313 0.7341 1.7000 C +ATOM 1274 O ARG 80 -43.014 7.580 12.396 -0.5894 1.5000 O +ATOM 1275 N ASN 81 -41.193 7.058 11.201 -0.4157 1.5500 N +ATOM 1276 H ASN 81 -40.301 6.586 11.148 0.2719 1.3000 H +ATOM 1277 CA ASN 81 -41.605 7.886 10.100 0.0143 1.7000 C +ATOM 1278 HA ASN 81 -42.308 8.653 10.428 0.1048 1.2000 H +ATOM 1279 CB ASN 81 -40.376 8.613 9.529 -0.2041 1.7000 C +ATOM 1280 HB2 ASN 81 -39.876 9.131 10.344 0.0797 1.2000 H +ATOM 1281 HB3 ASN 81 -39.675 7.888 9.136 0.0797 1.2000 H +ATOM 1282 CG ASN 81 -40.736 9.611 8.461 0.7130 1.7000 C +ATOM 1283 OD1 ASN 81 -41.071 9.238 7.337 -0.5931 1.5000 O +ATOM 1284 ND2 ASN 81 -40.623 10.896 8.788 -0.9191 1.5500 N +ATOM 1285 HD21 ASN 81 -40.788 11.609 8.096 0.4196 1.3000 H +ATOM 1286 HD22 ASN 81 -40.361 11.150 9.730 0.4196 1.3000 H +ATOM 1287 C ASN 81 -42.251 7.027 9.030 0.5973 1.7000 C +ATOM 1288 O ASN 81 -41.647 6.091 8.515 -0.5679 1.5000 O +ATOM 1289 N ALA 82 -43.488 7.344 8.676 -0.4157 1.5500 N +ATOM 1290 H ALA 82 -43.963 8.120 9.113 0.2719 1.3000 H +ATOM 1291 CA ALA 82 -44.223 6.489 7.763 0.0337 1.7000 C +ATOM 1292 HA ALA 82 -44.212 5.476 8.169 0.0823 1.2000 H +ATOM 1293 CB ALA 82 -45.687 6.945 7.710 -0.1825 1.7000 C +ATOM 1294 HB1 ALA 82 -46.261 6.271 7.073 0.0603 1.2000 H +ATOM 1295 HB2 ALA 82 -46.116 6.936 8.713 0.0603 1.2000 H +ATOM 1296 HB3 ALA 82 -45.745 7.956 7.304 0.0603 1.2000 H +ATOM 1297 C ALA 82 -43.641 6.424 6.355 0.5973 1.7000 C +ATOM 1298 O ALA 82 -43.895 5.445 5.625 -0.5679 1.5000 O +ATOM 1299 N LYS 83 -42.882 7.449 5.961 -0.3479 1.5500 N +ATOM 1300 H LYS 83 -42.701 8.215 6.596 0.2747 1.3000 H +ATOM 1301 CA LYS 83 -42.227 7.458 4.650 -0.2400 1.7000 C +ATOM 1302 HA LYS 83 -42.873 6.959 3.926 0.1426 1.2000 H +ATOM 1303 CB LYS 83 -41.971 8.880 4.139 -0.0094 1.7000 C +ATOM 1304 HB2 LYS 83 -41.405 9.453 4.871 0.0362 1.2000 H +ATOM 1305 HB3 LYS 83 -41.331 8.746 3.271 0.0362 1.2000 H +ATOM 1306 CG LYS 83 -43.232 9.651 3.756 0.0187 1.7000 C +ATOM 1307 HG2 LYS 83 -43.869 9.020 3.135 0.0103 1.2000 H +ATOM 1308 HG3 LYS 83 -43.780 9.931 4.656 0.0103 1.2000 H +ATOM 1309 CD LYS 83 -42.859 10.908 2.966 -0.0479 1.7000 C +ATOM 1310 HD2 LYS 83 -43.776 11.423 2.675 0.0621 1.2000 H +ATOM 1311 HD3 LYS 83 -42.271 11.574 3.599 0.0621 1.2000 H +ATOM 1312 CE LYS 83 -42.054 10.558 1.710 -0.0143 1.7000 C +ATOM 1313 HE2 LYS 83 -41.104 10.115 2.005 0.1135 1.2000 H +ATOM 1314 HE3 LYS 83 -42.614 9.828 1.122 0.1135 1.2000 H +ATOM 1315 NZ LYS 83 -41.733 11.737 0.851 -0.3854 1.5500 N +ATOM 1316 HZ1 LYS 83 -41.232 12.428 1.391 0.3400 1.3000 H +ATOM 1317 HZ2 LYS 83 -41.155 11.458 0.072 0.3400 1.3000 H +ATOM 1318 HZ3 LYS 83 -42.585 12.151 0.503 0.3400 1.3000 H +ATOM 1319 C LYS 83 -40.915 6.697 4.676 0.7341 1.7000 C +ATOM 1320 O LYS 83 -40.552 6.013 3.709 -0.5894 1.5000 O +ATOM 1321 N LEU 84 -40.212 6.766 5.797 -0.4157 1.5500 N +ATOM 1322 H LEU 84 -40.546 7.310 6.580 0.2719 1.3000 H +ATOM 1323 CA LEU 84 -38.883 6.177 5.848 -0.0518 1.7000 C +ATOM 1324 HA LEU 84 -38.414 6.248 4.866 0.0922 1.2000 H +ATOM 1325 CB LEU 84 -37.993 6.936 6.846 -0.1102 1.7000 C +ATOM 1326 HB2 LEU 84 -38.421 6.861 7.840 0.0457 1.2000 H +ATOM 1327 HB3 LEU 84 -37.022 6.439 6.877 0.0457 1.2000 H +ATOM 1328 CG LEU 84 -37.745 8.409 6.463 0.3531 1.7000 C +ATOM 1329 HG LEU 84 -38.702 8.923 6.432 -0.0361 1.2000 H +ATOM 1330 CD1 LEU 84 -36.910 9.087 7.566 -0.4121 1.7000 C +ATOM 1331 HD11 LEU 84 -36.834 10.155 7.369 0.1000 1.2000 H +ATOM 1332 HD12 LEU 84 -37.392 8.939 8.531 0.1000 1.2000 H +ATOM 1333 HD13 LEU 84 -35.909 8.656 7.599 0.1000 1.2000 H +ATOM 1334 CD2 LEU 84 -37.084 8.614 5.093 -0.4121 1.7000 C +ATOM 1335 HD21 LEU 84 -36.814 9.658 4.971 0.1000 1.2000 H +ATOM 1336 HD22 LEU 84 -36.182 8.004 5.028 0.1000 1.2000 H +ATOM 1337 HD23 LEU 84 -37.771 8.328 4.298 0.1000 1.2000 H +ATOM 1338 C LEU 84 -38.878 4.709 6.237 0.5973 1.7000 C +ATOM 1339 O LEU 84 -38.112 3.921 5.688 -0.5679 1.5000 O +ATOM 1340 N LYS 85 -39.722 4.329 7.179 -0.3479 1.5500 N +ATOM 1341 H LYS 85 -40.336 4.997 7.623 0.2747 1.3000 H +ATOM 1342 CA LYS 85 -39.695 2.955 7.658 -0.2400 1.7000 C +ATOM 1343 HA LYS 85 -38.711 2.800 8.103 0.1426 1.2000 H +ATOM 1344 CB LYS 85 -40.727 2.716 8.768 -0.0094 1.7000 C +ATOM 1345 HB2 LYS 85 -40.559 3.447 9.560 0.0362 1.2000 H +ATOM 1346 HB3 LYS 85 -41.739 2.859 8.393 0.0362 1.2000 H +ATOM 1347 CG LYS 85 -40.594 1.314 9.362 0.0187 1.7000 C +ATOM 1348 HG2 LYS 85 -40.837 0.575 8.600 0.0103 1.2000 H +ATOM 1349 HG3 LYS 85 -39.562 1.163 9.683 0.0103 1.2000 H +ATOM 1350 CD LYS 85 -41.516 1.097 10.546 -0.0479 1.7000 C +ATOM 1351 HD2 LYS 85 -41.301 1.827 11.290 0.0621 1.2000 H +ATOM 1352 HD3 LYS 85 -42.562 1.170 10.245 0.0621 1.2000 H +ATOM 1353 CE LYS 85 -41.225 -0.271 11.196 -0.0143 1.7000 C +ATOM 1354 HE2 LYS 85 -40.151 -0.352 11.370 0.1135 1.2000 H +ATOM 1355 HE3 LYS 85 -41.738 -0.324 12.157 0.1135 1.2000 H +ATOM 1356 NZ LYS 85 -41.664 -1.401 10.351 -0.3854 1.5500 N +ATOM 1357 HZ1 LYS 85 -41.283 -1.289 9.423 0.3400 1.3000 H +ATOM 1358 HZ2 LYS 85 -41.326 -2.274 10.730 0.3400 1.3000 H +ATOM 1359 HZ3 LYS 85 -42.671 -1.418 10.289 0.3400 1.3000 H +ATOM 1360 C LYS 85 -39.860 1.897 6.561 0.7341 1.7000 C +ATOM 1361 O LYS 85 -39.077 0.955 6.526 -0.5894 1.5000 O +ATOM 1362 N PRO 86 -40.859 2.036 5.668 -0.2548 1.5500 N +ATOM 1363 CD PRO 86 -42.005 2.954 5.635 0.0192 1.7000 C +ATOM 1364 HD2 PRO 86 -41.705 3.998 5.694 0.0391 1.2000 H +ATOM 1365 HD3 PRO 86 -42.711 2.700 6.425 0.0391 1.2000 H +ATOM 1366 CG PRO 86 -42.620 2.679 4.310 0.0189 1.7000 C +ATOM 1367 HG2 PRO 86 -42.241 3.415 3.599 0.0213 1.2000 H +ATOM 1368 HG3 PRO 86 -43.707 2.760 4.360 0.0213 1.2000 H +ATOM 1369 CB PRO 86 -42.199 1.310 3.844 -0.0070 1.7000 C +ATOM 1370 HB2 PRO 86 -41.989 1.310 2.773 0.0253 1.2000 H +ATOM 1371 HB3 PRO 86 -42.995 0.596 4.060 0.0253 1.2000 H +ATOM 1372 CA PRO 86 -40.961 0.945 4.685 -0.0266 1.7000 C +ATOM 1373 HA PRO 86 -41.133 -0.006 5.192 0.0641 1.2000 H +ATOM 1374 C PRO 86 -39.730 0.833 3.784 0.5896 1.7000 C +ATOM 1375 O PRO 86 -39.342 -0.282 3.393 -0.5748 1.5000 O +ATOM 1376 N VAL 87 -39.121 1.963 3.433 -0.4157 1.5500 N +ATOM 1377 H VAL 87 -39.449 2.860 3.761 0.2719 1.3000 H +ATOM 1378 CA VAL 87 -37.930 1.885 2.597 -0.0875 1.7000 C +ATOM 1379 HA VAL 87 -38.152 1.273 1.721 0.0969 1.2000 H +ATOM 1380 CB VAL 87 -37.509 3.272 2.127 0.2985 1.7000 C +ATOM 1381 HB VAL 87 -37.192 3.873 2.981 -0.0297 1.2000 H +ATOM 1382 CG1 VAL 87 -36.333 3.139 1.142 -0.3192 1.7000 C +ATOM 1383 HG11 VAL 87 -36.088 4.120 0.733 0.0791 1.2000 H +ATOM 1384 HG12 VAL 87 -35.448 2.754 1.649 0.0791 1.2000 H +ATOM 1385 HG13 VAL 87 -36.599 2.470 0.322 0.0791 1.2000 H +ATOM 1386 CG2 VAL 87 -38.699 3.987 1.446 -0.3192 1.7000 C +ATOM 1387 HG21 VAL 87 -39.568 4.045 2.099 0.0791 1.2000 H +ATOM 1388 HG22 VAL 87 -38.400 5.003 1.230 0.0791 1.2000 H +ATOM 1389 HG23 VAL 87 -38.974 3.486 0.522 0.0791 1.2000 H +ATOM 1390 C VAL 87 -36.791 1.237 3.383 0.5973 1.7000 C +ATOM 1391 O VAL 87 -36.100 0.331 2.895 -0.5679 1.5000 O +ATOM 1392 N TYR 88 -36.578 1.680 4.621 -0.4157 1.5500 N +ATOM 1393 H TYR 88 -37.159 2.409 5.009 0.2719 1.3000 H +ATOM 1394 CA TYR 88 -35.568 1.080 5.450 -0.0014 1.7000 C +ATOM 1395 HA TYR 88 -34.599 1.257 4.986 0.0876 1.2000 H +ATOM 1396 CB TYR 88 -35.580 1.814 6.810 -0.0152 1.7000 C +ATOM 1397 HB2 TYR 88 -35.437 2.879 6.620 0.0295 1.2000 H +ATOM 1398 HB3 TYR 88 -36.563 1.703 7.269 0.0295 1.2000 H +ATOM 1399 CG TYR 88 -34.530 1.370 7.804 -0.0011 1.7000 C +ATOM 1400 CD1 TYR 88 -33.233 1.889 7.762 -0.1906 1.7000 C +ATOM 1401 HD1 TYR 88 -32.975 2.609 7.000 0.1699 1.2000 H +ATOM 1402 CE1 TYR 88 -32.281 1.491 8.659 -0.2341 1.7000 C +ATOM 1403 HE1 TYR 88 -31.287 1.901 8.612 0.1656 1.2000 H +ATOM 1404 CZ TYR 88 -32.609 0.578 9.613 0.3226 1.7000 C +ATOM 1405 OH TYR 88 -31.644 0.173 10.516 -0.5579 1.5000 O +ATOM 1406 HH TYR 88 -30.818 0.660 10.408 0.3992 1.2000 H +ATOM 1407 CE2 TYR 88 -33.891 0.039 9.684 -0.2341 1.7000 C +ATOM 1408 HE2 TYR 88 -34.138 -0.684 10.448 0.1656 1.2000 H +ATOM 1409 CD2 TYR 88 -34.837 0.430 8.768 -0.1906 1.7000 C +ATOM 1410 HD2 TYR 88 -35.828 -0.000 8.810 0.1699 1.2000 H +ATOM 1411 C TYR 88 -35.744 -0.418 5.621 0.5973 1.7000 C +ATOM 1412 O TYR 88 -34.789 -1.173 5.455 -0.5679 1.5000 O +ATOM 1413 N ASP 89 -36.968 -0.825 5.922 -0.5163 1.5500 N +ATOM 1414 H ASP 89 -37.718 -0.161 6.038 0.2936 1.3000 H +ATOM 1415 CA ASP 89 -37.242 -2.263 6.121 0.0381 1.7000 C +ATOM 1416 HA ASP 89 -36.589 -2.655 6.900 0.0880 1.2000 H +ATOM 1417 CB ASP 89 -38.688 -2.441 6.527 -0.0303 1.7000 C +ATOM 1418 HB2 ASP 89 -39.333 -1.826 5.898 -0.0122 1.2000 H +ATOM 1419 HB3 ASP 89 -38.972 -3.485 6.381 -0.0122 1.2000 H +ATOM 1420 CG ASP 89 -38.923 -2.110 8.000 0.7994 1.7000 C +ATOM 1421 OD1 ASP 89 -37.928 -1.960 8.753 -0.8014 1.5000 O +ATOM 1422 OD2 ASP 89 -40.115 -2.040 8.374 -0.8014 1.5000 O +ATOM 1423 C ASP 89 -36.980 -3.058 4.864 0.5366 1.7000 C +ATOM 1424 O ASP 89 -36.626 -4.239 4.925 -0.5819 1.5000 O +ATOM 1425 N SER 90 -37.136 -2.419 3.705 -0.4157 1.5500 N +ATOM 1426 H SER 90 -37.442 -1.455 3.688 0.2719 1.3000 H +ATOM 1427 CA SER 90 -36.879 -3.110 2.446 -0.0249 1.7000 C +ATOM 1428 HA SER 90 -37.360 -4.087 2.504 0.0843 1.2000 H +ATOM 1429 CB SER 90 -37.569 -2.354 1.291 0.2117 1.7000 C +ATOM 1430 HB2 SER 90 -37.714 -3.049 0.464 0.0352 1.2000 H +ATOM 1431 HB3 SER 90 -38.549 -1.996 1.608 0.0352 1.2000 H +ATOM 1432 OG SER 90 -36.779 -1.255 0.806 -0.6546 1.5000 O +ATOM 1433 HG SER 90 -36.666 -0.620 1.523 0.4275 1.2000 H +ATOM 1434 C SER 90 -35.409 -3.350 2.130 0.5973 1.7000 C +ATOM 1435 O SER 90 -35.063 -4.173 1.262 -0.5679 1.5000 O +ATOM 1436 N LEU 91 -34.526 -2.607 2.808 -0.4157 1.5500 N +ATOM 1437 H LEU 91 -34.843 -1.956 3.513 0.2719 1.3000 H +ATOM 1438 CA LEU 91 -33.102 -2.614 2.457 -0.0518 1.7000 C +ATOM 1439 HA LEU 91 -32.989 -2.731 1.380 0.0922 1.2000 H +ATOM 1440 CB LEU 91 -32.449 -1.283 2.891 -0.1102 1.7000 C +ATOM 1441 HB2 LEU 91 -32.642 -1.149 3.954 0.0457 1.2000 H +ATOM 1442 HB3 LEU 91 -31.369 -1.350 2.763 0.0457 1.2000 H +ATOM 1443 CG LEU 91 -32.958 -0.037 2.149 0.3531 1.7000 C +ATOM 1444 HG LEU 91 -34.024 -0.014 2.165 -0.0361 1.2000 H +ATOM 1445 CD1 LEU 91 -32.397 1.224 2.837 -0.4121 1.7000 C +ATOM 1446 HD11 LEU 91 -32.814 2.113 2.364 0.1000 1.2000 H +ATOM 1447 HD12 LEU 91 -32.672 1.229 3.891 0.1000 1.2000 H +ATOM 1448 HD13 LEU 91 -31.311 1.250 2.755 0.1000 1.2000 H +ATOM 1449 CD2 LEU 91 -32.538 -0.052 0.699 -0.4121 1.7000 C +ATOM 1450 HD21 LEU 91 -32.830 0.884 0.224 0.1000 1.2000 H +ATOM 1451 HD22 LEU 91 -31.460 -0.174 0.611 0.1000 1.2000 H +ATOM 1452 HD23 LEU 91 -33.042 -0.864 0.178 0.1000 1.2000 H +ATOM 1453 C LEU 91 -32.346 -3.751 3.149 0.5973 1.7000 C +ATOM 1454 O LEU 91 -32.765 -4.229 4.211 -0.5679 1.5000 O +ATOM 1455 N ASP 92 -31.223 -4.137 2.556 -0.5163 1.5500 N +ATOM 1456 H ASP 92 -30.944 -3.697 1.690 0.2936 1.3000 H +ATOM 1457 CA ASP 92 -30.227 -4.975 3.226 0.0381 1.7000 C +ATOM 1458 HA ASP 92 -30.716 -5.836 3.683 0.0880 1.2000 H +ATOM 1459 CB ASP 92 -29.254 -5.455 2.166 -0.0303 1.7000 C +ATOM 1460 HB2 ASP 92 -28.497 -6.097 2.618 -0.0122 1.2000 H +ATOM 1461 HB3 ASP 92 -29.795 -6.056 1.434 -0.0122 1.2000 H +ATOM 1462 CG ASP 92 -28.596 -4.311 1.472 0.7994 1.7000 C +ATOM 1463 OD1 ASP 92 -29.205 -3.816 0.494 -0.8014 1.5000 O +ATOM 1464 OD2 ASP 92 -27.491 -3.905 1.936 -0.8014 1.5000 O +ATOM 1465 C ASP 92 -29.428 -4.216 4.289 0.5366 1.7000 C +ATOM 1466 O ASP 92 -29.512 -2.977 4.385 -0.5819 1.5000 O +ATOM 1467 N ALA 93 -28.640 -4.947 5.071 -0.4157 1.5500 N +ATOM 1468 H ALA 93 -28.580 -5.946 4.944 0.2719 1.3000 H +ATOM 1469 CA ALA 93 -27.956 -4.344 6.204 0.0337 1.7000 C +ATOM 1470 HA ALA 93 -28.725 -3.913 6.847 0.0823 1.2000 H +ATOM 1471 CB ALA 93 -27.229 -5.423 7.038 -0.1825 1.7000 C +ATOM 1472 HB1 ALA 93 -26.783 -4.962 7.920 0.0603 1.2000 H +ATOM 1473 HB2 ALA 93 -27.942 -6.183 7.360 0.0603 1.2000 H +ATOM 1474 HB3 ALA 93 -26.445 -5.893 6.443 0.0603 1.2000 H +ATOM 1475 C ALA 93 -26.991 -3.213 5.849 0.5973 1.7000 C +ATOM 1476 O ALA 93 -26.898 -2.225 6.594 -0.5679 1.5000 O +ATOM 1477 N VAL 94 -26.242 -3.349 4.765 -0.4157 1.5500 N +ATOM 1478 H VAL 94 -26.357 -4.147 4.156 0.2719 1.3000 H +ATOM 1479 CA VAL 94 -25.271 -2.318 4.402 -0.0875 1.7000 C +ATOM 1480 HA VAL 94 -24.684 -2.064 5.286 0.0969 1.2000 H +ATOM 1481 CB VAL 94 -24.320 -2.834 3.344 0.2985 1.7000 C +ATOM 1482 HB VAL 94 -24.885 -3.172 2.475 -0.0297 1.2000 H +ATOM 1483 CG1 VAL 94 -23.366 -1.704 2.889 -0.3192 1.7000 C +ATOM 1484 HG11 VAL 94 -22.587 -2.116 2.250 0.0791 1.2000 H +ATOM 1485 HG12 VAL 94 -23.918 -0.963 2.312 0.0791 1.2000 H +ATOM 1486 HG13 VAL 94 -22.898 -1.227 3.751 0.0791 1.2000 H +ATOM 1487 CG2 VAL 94 -23.535 -4.017 3.902 -0.3192 1.7000 C +ATOM 1488 HG21 VAL 94 -22.801 -4.342 3.164 0.0791 1.2000 H +ATOM 1489 HG22 VAL 94 -23.016 -3.727 4.815 0.0791 1.2000 H +ATOM 1490 HG23 VAL 94 -24.196 -4.859 4.109 0.0791 1.2000 H +ATOM 1491 C VAL 94 -26.018 -1.063 3.969 0.5973 1.7000 C +ATOM 1492 O VAL 94 -25.687 0.065 4.404 -0.5679 1.5000 O +ATOM 1493 N ARG 95 -27.041 -1.214 3.129 -0.3479 1.5500 N +ATOM 1494 H ARG 95 -27.302 -2.127 2.777 0.2747 1.3000 H +ATOM 1495 CA ARG 95 -27.755 -0.034 2.688 -0.2637 1.7000 C +ATOM 1496 HA ARG 95 -27.030 0.706 2.345 0.1560 1.2000 H +ATOM 1497 CB ARG 95 -28.653 -0.381 1.500 -0.0007 1.7000 C +ATOM 1498 HB2 ARG 95 -29.317 -1.201 1.770 0.0327 1.2000 H +ATOM 1499 HB3 ARG 95 -29.250 0.497 1.253 0.0327 1.2000 H +ATOM 1500 CG ARG 95 -27.826 -0.775 0.290 0.0390 1.7000 C +ATOM 1501 HG2 ARG 95 -27.130 0.028 0.051 0.0285 1.2000 H +ATOM 1502 HG3 ARG 95 -27.265 -1.687 0.486 0.0285 1.2000 H +ATOM 1503 CD ARG 95 -28.764 -1.004 -0.891 0.0486 1.7000 C +ATOM 1504 HD2 ARG 95 -29.440 -1.834 -0.710 0.0687 1.2000 H +ATOM 1505 HD3 ARG 95 -29.387 -0.115 -0.994 0.0687 1.2000 H +ATOM 1506 NE ARG 95 -28.055 -1.160 -2.154 -0.5295 1.5500 N +ATOM 1507 HE ARG 95 -27.878 -0.332 -2.694 0.3456 1.3000 H +ATOM 1508 CZ ARG 95 -27.723 -2.342 -2.690 0.8076 1.7000 C +ATOM 1509 NH1 ARG 95 -27.993 -3.480 -2.063 -0.8627 1.5500 N +ATOM 1510 HH11 ARG 95 -28.441 -3.461 -1.155 0.4478 1.3000 H +ATOM 1511 HH12 ARG 95 -27.689 -4.358 -2.452 0.4478 1.3000 H +ATOM 1512 NH2 ARG 95 -27.113 -2.355 -3.870 -0.8627 1.5500 N +ATOM 1513 HH21 ARG 95 -26.926 -1.487 -4.353 0.4478 1.3000 H +ATOM 1514 HH22 ARG 95 -26.846 -3.230 -4.292 0.4478 1.3000 H +ATOM 1515 C ARG 95 -28.536 0.607 3.843 0.7341 1.7000 C +ATOM 1516 O ARG 95 -28.735 1.836 3.851 -0.5894 1.5000 O +ATOM 1517 N ARG 96 -28.937 -0.177 4.854 -0.3479 1.5500 N +ATOM 1518 H ARG 96 -28.765 -1.173 4.822 0.2747 1.3000 H +ATOM 1519 CA ARG 96 -29.588 0.409 6.036 -0.2637 1.7000 C +ATOM 1520 HA ARG 96 -30.458 0.987 5.720 0.1560 1.2000 H +ATOM 1521 CB ARG 96 -30.033 -0.662 7.013 -0.0007 1.7000 C +ATOM 1522 HB2 ARG 96 -29.257 -1.417 7.121 0.0327 1.2000 H +ATOM 1523 HB3 ARG 96 -30.195 -0.211 7.991 0.0327 1.2000 H +ATOM 1524 CG ARG 96 -31.324 -1.317 6.565 0.0390 1.7000 C +ATOM 1525 HG2 ARG 96 -32.101 -0.557 6.479 0.0285 1.2000 H +ATOM 1526 HG3 ARG 96 -31.195 -1.780 5.594 0.0285 1.2000 H +ATOM 1527 CD ARG 96 -31.779 -2.377 7.577 0.0486 1.7000 C +ATOM 1528 HD2 ARG 96 -30.986 -3.118 7.688 0.0687 1.2000 H +ATOM 1529 HD3 ARG 96 -31.980 -1.909 8.541 0.0687 1.2000 H +ATOM 1530 NE ARG 96 -32.995 -3.022 7.076 -0.5295 1.5500 N +ATOM 1531 HE ARG 96 -33.477 -2.585 6.301 0.3456 1.3000 H +ATOM 1532 CZ ARG 96 -33.479 -4.154 7.574 0.8076 1.7000 C +ATOM 1533 NH1 ARG 96 -32.879 -4.726 8.612 -0.8627 1.5500 N +ATOM 1534 HH11 ARG 96 -32.059 -4.298 9.010 0.4478 1.3000 H +ATOM 1535 HH12 ARG 96 -33.256 -5.573 9.007 0.4478 1.3000 H +ATOM 1536 NH2 ARG 96 -34.581 -4.689 7.063 -0.8627 1.5500 N +ATOM 1537 HH21 ARG 96 -34.978 -5.524 7.461 0.4478 1.3000 H +ATOM 1538 HH22 ARG 96 -35.018 -4.267 6.254 0.4478 1.3000 H +ATOM 1539 C ARG 96 -28.616 1.370 6.736 0.7341 1.7000 C +ATOM 1540 O ARG 96 -29.051 2.405 7.241 -0.5894 1.5000 O +ATOM 1541 N CYS 97 -27.319 1.046 6.704 -0.4157 1.5500 N +ATOM 1542 H CYS 97 -27.004 0.187 6.276 0.2719 1.3000 H +ATOM 1543 CA CYS 97 -26.341 1.964 7.298 0.0213 1.7000 C +ATOM 1544 HA CYS 97 -26.639 2.189 8.323 0.1124 1.2000 H +ATOM 1545 CB CYS 97 -24.946 1.368 7.328 -0.1231 1.7000 C +ATOM 1546 HB2 CYS 97 -24.651 1.033 6.336 0.1112 1.2000 H +ATOM 1547 HB3 CYS 97 -24.248 2.144 7.645 0.1112 1.2000 H +ATOM 1548 SG CYS 97 -24.822 0.004 8.491 -0.3119 1.8000 S +ATOM 1549 HG CYS 97 -23.573 -0.354 8.157 0.1933 1.2000 H +ATOM 1550 C CYS 97 -26.265 3.277 6.522 0.5973 1.7000 C +ATOM 1551 O CYS 97 -26.163 4.350 7.123 -0.5679 1.5000 O +ATOM 1552 N ALA 98 -26.329 3.208 5.197 -0.4157 1.5500 N +ATOM 1553 H ALA 98 -26.408 2.315 4.730 0.2719 1.3000 H +ATOM 1554 CA ALA 98 -26.371 4.433 4.403 0.0337 1.7000 C +ATOM 1555 HA ALA 98 -25.481 5.022 4.626 0.0823 1.2000 H +ATOM 1556 CB ALA 98 -26.342 4.088 2.927 -0.1825 1.7000 C +ATOM 1557 HB1 ALA 98 -26.344 5.004 2.338 0.0603 1.2000 H +ATOM 1558 HB2 ALA 98 -25.435 3.530 2.700 0.0603 1.2000 H +ATOM 1559 HB3 ALA 98 -27.207 3.490 2.650 0.0603 1.2000 H +ATOM 1560 C ALA 98 -27.586 5.286 4.755 0.5973 1.7000 C +ATOM 1561 O ALA 98 -27.478 6.516 4.839 -0.5679 1.5000 O +ATOM 1562 N ALA 99 -28.726 4.633 4.982 -0.4157 1.5500 N +ATOM 1563 H ALA 99 -28.772 3.627 4.897 0.2719 1.3000 H +ATOM 1564 CA ALA 99 -29.914 5.373 5.383 0.0337 1.7000 C +ATOM 1565 HA ALA 99 -30.127 6.144 4.644 0.0823 1.2000 H +ATOM 1566 CB ALA 99 -31.122 4.413 5.448 -0.1825 1.7000 C +ATOM 1567 HB1 ALA 99 -32.028 4.971 5.685 0.0603 1.2000 H +ATOM 1568 HB2 ALA 99 -31.251 3.918 4.485 0.0603 1.2000 H +ATOM 1569 HB3 ALA 99 -30.966 3.658 6.214 0.0603 1.2000 H +ATOM 1570 C ALA 99 -29.740 6.056 6.723 0.5973 1.7000 C +ATOM 1571 O ALA 99 -30.160 7.200 6.895 -0.5679 1.5000 O +ATOM 1572 N ILE 100 -29.201 5.316 7.700 -0.4157 1.5500 N +ATOM 1573 H ILE 100 -28.903 4.366 7.528 0.2719 1.3000 H +ATOM 1574 CA ILE 100 -28.989 5.909 9.010 -0.0597 1.7000 C +ATOM 1575 HA ILE 100 -29.943 6.289 9.379 0.0869 1.2000 H +ATOM 1576 CB ILE 100 -28.471 4.871 10.004 0.1303 1.7000 C +ATOM 1577 HB ILE 100 -27.568 4.408 9.604 0.0187 1.2000 H +ATOM 1578 CG2 ILE 100 -28.145 5.579 11.339 -0.3204 1.7000 C +ATOM 1579 HG21 ILE 100 -27.913 4.858 12.119 0.0882 1.2000 H +ATOM 1580 HG22 ILE 100 -27.274 6.225 11.228 0.0882 1.2000 H +ATOM 1581 HG23 ILE 100 -28.995 6.177 11.665 0.0882 1.2000 H +ATOM 1582 CG1 ILE 100 -29.532 3.810 10.248 -0.0430 1.7000 C +ATOM 1583 HG12 ILE 100 -30.303 4.196 10.916 0.0236 1.2000 H +ATOM 1584 HG13 ILE 100 -30.020 3.535 9.319 0.0236 1.2000 H +ATOM 1585 CD1 ILE 100 -28.912 2.541 10.847 -0.0660 1.7000 C +ATOM 1586 HD11 ILE 100 -29.690 1.794 10.981 0.0186 1.2000 H +ATOM 1587 HD12 ILE 100 -28.153 2.140 10.174 0.0186 1.2000 H +ATOM 1588 HD13 ILE 100 -28.464 2.743 11.819 0.0186 1.2000 H +ATOM 1589 C ILE 100 -28.032 7.087 8.891 0.5973 1.7000 C +ATOM 1590 O ILE 100 -28.224 8.127 9.542 -0.5679 1.5000 O +ATOM 1591 N ASN 101 -27.003 6.942 8.060 -0.4157 1.5500 N +ATOM 1592 H ASN 101 -26.882 6.084 7.541 0.2719 1.3000 H +ATOM 1593 CA ASN 101 -26.024 8.029 7.881 0.0143 1.7000 C +ATOM 1594 HA ASN 101 -25.566 8.240 8.847 0.1048 1.2000 H +ATOM 1595 CB ASN 101 -24.929 7.530 6.908 -0.2041 1.7000 C +ATOM 1596 HB2 ASN 101 -24.602 6.545 7.243 0.0797 1.2000 H +ATOM 1597 HB3 ASN 101 -25.336 7.421 5.905 0.0797 1.2000 H +ATOM 1598 CG ASN 101 -23.726 8.441 6.834 0.7130 1.7000 C +ATOM 1599 OD1 ASN 101 -23.843 9.656 6.643 -0.5931 1.5000 O +ATOM 1600 ND2 ASN 101 -22.547 7.849 6.982 -0.9191 1.5500 N +ATOM 1601 HD21 ASN 101 -22.493 6.852 7.119 0.4196 1.3000 H +ATOM 1602 HD22 ASN 101 -21.699 8.397 6.926 0.4196 1.3000 H +ATOM 1603 C ASN 101 -26.726 9.298 7.378 0.5973 1.7000 C +ATOM 1604 O ASN 101 -26.524 10.383 7.926 -0.5679 1.5000 O +ATOM 1605 N MET 102 -27.586 9.178 6.366 -0.4157 1.5500 N +ATOM 1606 H MET 102 -27.742 8.279 5.931 0.2719 1.3000 H +ATOM 1607 CA MET 102 -28.295 10.348 5.856 -0.0237 1.7000 C +ATOM 1608 HA MET 102 -27.568 11.083 5.508 0.0880 1.2000 H +ATOM 1609 CB MET 102 -29.232 9.980 4.690 0.0342 1.7000 C +ATOM 1610 HB2 MET 102 -29.885 9.153 4.974 0.0241 1.2000 H +ATOM 1611 HB3 MET 102 -29.854 10.848 4.475 0.0241 1.2000 H +ATOM 1612 CG MET 102 -28.491 9.624 3.450 0.0018 1.7000 C +ATOM 1613 HG2 MET 102 -27.735 10.381 3.238 0.0440 1.2000 H +ATOM 1614 HG3 MET 102 -28.002 8.662 3.587 0.0440 1.2000 H +ATOM 1615 SD MET 102 -29.635 9.514 2.028 -0.2737 1.8000 S +ATOM 1616 CE MET 102 -29.978 11.229 1.620 -0.0536 1.7000 C +ATOM 1617 HE1 MET 102 -30.621 11.272 0.741 0.0684 1.2000 H +ATOM 1618 HE2 MET 102 -30.484 11.715 2.453 0.0684 1.2000 H +ATOM 1619 HE3 MET 102 -29.045 11.750 1.411 0.0684 1.2000 H +ATOM 1620 C MET 102 -29.156 10.997 6.932 0.5973 1.7000 C +ATOM 1621 O MET 102 -29.196 12.220 7.045 -0.5679 1.5000 O +ATOM 1622 N VAL 103 -29.888 10.174 7.681 -0.4157 1.5500 N +ATOM 1623 H VAL 103 -29.842 9.174 7.542 0.2719 1.3000 H +ATOM 1624 CA VAL 103 -30.761 10.714 8.732 -0.0875 1.7000 C +ATOM 1625 HA VAL 103 -31.379 11.502 8.299 0.0969 1.2000 H +ATOM 1626 CB VAL 103 -31.698 9.625 9.267 0.2985 1.7000 C +ATOM 1627 HB VAL 103 -31.118 8.737 9.525 -0.0297 1.2000 H +ATOM 1628 CG1 VAL 103 -32.446 10.099 10.534 -0.3192 1.7000 C +ATOM 1629 HG11 VAL 103 -33.178 9.348 10.831 0.0791 1.2000 H +ATOM 1630 HG12 VAL 103 -31.755 10.244 11.363 0.0791 1.2000 H +ATOM 1631 HG13 VAL 103 -32.965 11.034 10.330 0.0791 1.2000 H +ATOM 1632 CG2 VAL 103 -32.706 9.260 8.175 -0.3192 1.7000 C +ATOM 1633 HG21 VAL 103 -33.276 10.146 7.893 0.0791 1.2000 H +ATOM 1634 HG22 VAL 103 -32.204 8.859 7.296 0.0791 1.2000 H +ATOM 1635 HG23 VAL 103 -33.404 8.521 8.546 0.0791 1.2000 H +ATOM 1636 C VAL 103 -29.935 11.359 9.837 0.5973 1.7000 C +ATOM 1637 O VAL 103 -30.322 12.409 10.378 -0.5679 1.5000 O +ATOM 1638 N PHE 104 -28.789 10.788 10.159 -0.4157 1.5500 N +ATOM 1639 H PHE 104 -28.487 9.949 9.688 0.2719 1.3000 H +ATOM 1640 CA PHE 104 -27.876 11.414 11.129 -0.0024 1.7000 C +ATOM 1641 HA PHE 104 -28.414 11.548 12.069 0.0978 1.2000 H +ATOM 1642 CB PHE 104 -26.691 10.463 11.398 -0.0343 1.7000 C +ATOM 1643 HB2 PHE 104 -27.088 9.490 11.693 0.0295 1.2000 H +ATOM 1644 HB3 PHE 104 -26.129 10.316 10.477 0.0295 1.2000 H +ATOM 1645 CG PHE 104 -25.729 10.945 12.472 0.0118 1.7000 C +ATOM 1646 CD1 PHE 104 -24.789 11.915 12.173 -0.1256 1.7000 C +ATOM 1647 HD1 PHE 104 -24.760 12.365 11.192 0.1330 1.2000 H +ATOM 1648 CE1 PHE 104 -23.875 12.345 13.149 -0.1704 1.7000 C +ATOM 1649 HE1 PHE 104 -23.167 13.131 12.930 0.1430 1.2000 H +ATOM 1650 CZ PHE 104 -23.891 11.742 14.387 -0.1072 1.7000 C +ATOM 1651 HZ PHE 104 -23.200 12.064 15.146 0.1297 1.2000 H +ATOM 1652 CE2 PHE 104 -24.806 10.744 14.694 -0.1704 1.7000 C +ATOM 1653 HE2 PHE 104 -24.795 10.266 15.660 0.1430 1.2000 H +ATOM 1654 CD2 PHE 104 -25.711 10.335 13.709 -0.1256 1.7000 C +ATOM 1655 HD2 PHE 104 -26.409 9.542 13.935 0.1330 1.2000 H +ATOM 1656 C PHE 104 -27.437 12.788 10.636 0.5973 1.7000 C +ATOM 1657 O PHE 104 -27.439 13.766 11.400 -0.5679 1.5000 O +ATOM 1658 N GLN 105 -27.100 12.917 9.360 -0.4157 1.5500 N +ATOM 1659 H GLN 105 -27.111 12.118 8.741 0.2719 1.3000 H +ATOM 1660 CA GLN 105 -26.589 14.194 8.880 -0.0031 1.7000 C +ATOM 1661 HA GLN 105 -25.846 14.567 9.588 0.0850 1.2000 H +ATOM 1662 CB GLN 105 -25.894 13.985 7.528 -0.0036 1.7000 C +ATOM 1663 HB2 GLN 105 -25.123 13.226 7.648 0.0171 1.2000 H +ATOM 1664 HB3 GLN 105 -26.619 13.626 6.795 0.0171 1.2000 H +ATOM 1665 CG GLN 105 -25.243 15.287 7.008 -0.0645 1.7000 C +ATOM 1666 HG2 GLN 105 -26.008 16.048 6.853 0.0352 1.2000 H +ATOM 1667 HG3 GLN 105 -24.539 15.656 7.756 0.0352 1.2000 H +ATOM 1668 CD GLN 105 -24.508 15.102 5.702 0.6951 1.7000 C +ATOM 1669 OE1 GLN 105 -24.457 14.025 5.137 -0.6086 1.5000 O +ATOM 1670 NE2 GLN 105 -23.996 16.203 5.165 -0.9407 1.5500 N +ATOM 1671 HE21 GLN 105 -24.059 17.082 5.657 0.4251 1.3000 H +ATOM 1672 HE22 GLN 105 -23.543 16.156 4.264 0.4251 1.3000 H +ATOM 1673 C GLN 105 -27.686 15.245 8.722 0.5973 1.7000 C +ATOM 1674 O GLN 105 -27.492 16.418 9.074 -0.5679 1.5000 O +ATOM 1675 N MET 106 -28.819 14.849 8.163 -0.4157 1.5500 N +ATOM 1676 H MET 106 -28.956 13.886 7.894 0.2719 1.3000 H +ATOM 1677 CA MET 106 -29.800 15.857 7.777 -0.0237 1.7000 C +ATOM 1678 HA MET 106 -29.421 16.848 8.014 0.0880 1.2000 H +ATOM 1679 CB MET 106 -29.994 15.903 6.249 0.0342 1.7000 C +ATOM 1680 HB2 MET 106 -30.635 16.750 6.001 0.0241 1.2000 H +ATOM 1681 HB3 MET 106 -29.022 16.082 5.786 0.0241 1.2000 H +ATOM 1682 CG MET 106 -30.586 14.674 5.651 0.0018 1.7000 C +ATOM 1683 HG2 MET 106 -29.927 13.849 5.819 0.0440 1.2000 H +ATOM 1684 HG3 MET 106 -31.547 14.510 6.129 0.0440 1.2000 H +ATOM 1685 SD MET 106 -30.835 14.747 3.855 -0.2737 1.8000 S +ATOM 1686 CE MET 106 -29.182 14.403 3.257 -0.0536 1.7000 C +ATOM 1687 HE1 MET 106 -29.195 14.373 2.168 0.0684 1.2000 H +ATOM 1688 HE2 MET 106 -28.500 15.185 3.591 0.0684 1.2000 H +ATOM 1689 HE3 MET 106 -28.845 13.439 3.639 0.0684 1.2000 H +ATOM 1690 C MET 106 -31.127 15.802 8.520 0.5973 1.7000 C +ATOM 1691 O MET 106 -31.973 16.688 8.328 -0.5679 1.5000 O +ATOM 1692 N GLY 107 -31.295 14.815 9.392 -0.4157 1.5500 N +ATOM 1693 H GLY 107 -30.556 14.140 9.531 0.2719 1.3000 H +ATOM 1694 CA GLY 107 -32.515 14.654 10.154 -0.0252 1.7000 C +ATOM 1695 HA2 GLY 107 -32.275 14.110 11.068 0.0698 1.2000 H +ATOM 1696 HA3 GLY 107 -32.904 15.631 10.442 0.0698 1.2000 H +ATOM 1697 C GLY 107 -33.597 13.897 9.401 0.5973 1.7000 C +ATOM 1698 O GLY 107 -33.593 13.821 8.164 -0.5679 1.5000 O +ATOM 1699 N GLU 108 -34.517 13.338 10.179 -0.5163 1.5500 N +ATOM 1700 H GLU 108 -34.437 13.435 11.181 0.2936 1.3000 H +ATOM 1701 CA GLU 108 -35.633 12.542 9.665 0.0397 1.7000 C +ATOM 1702 HA GLU 108 -35.226 11.658 9.170 0.1105 1.2000 H +ATOM 1703 CB GLU 108 -36.501 12.059 10.856 0.0560 1.7000 C +ATOM 1704 HB2 GLU 108 -35.950 11.305 11.420 -0.0173 1.2000 H +ATOM 1705 HB3 GLU 108 -36.657 12.918 11.510 -0.0173 1.2000 H +ATOM 1706 CG GLU 108 -37.861 11.523 10.509 0.0136 1.7000 C +ATOM 1707 HG2 GLU 108 -38.341 12.148 9.759 -0.0425 1.2000 H +ATOM 1708 HG3 GLU 108 -37.749 10.522 10.096 -0.0425 1.2000 H +ATOM 1709 CD GLU 108 -38.820 11.470 11.696 0.8054 1.7000 C +ATOM 1710 OE1 GLU 108 -40.041 11.401 11.440 -0.8188 1.5000 O +ATOM 1711 OE2 GLU 108 -38.373 11.505 12.876 -0.8188 1.5000 O +ATOM 1712 C GLU 108 -36.472 13.295 8.638 0.5366 1.7000 C +ATOM 1713 O GLU 108 -36.770 12.780 7.560 -0.5819 1.5000 O +ATOM 1714 N THR 109 -36.889 14.513 8.959 -0.4157 1.5500 N +ATOM 1715 H THR 109 -36.651 14.902 9.860 0.2719 1.3000 H +ATOM 1716 CA THR 109 -37.770 15.273 8.082 -0.0389 1.7000 C +ATOM 1717 HA THR 109 -38.655 14.666 7.886 0.1007 1.2000 H +ATOM 1718 CB THR 109 -38.226 16.572 8.781 0.3654 1.7000 C +ATOM 1719 HB THR 109 -37.367 17.227 8.930 0.0043 1.2000 H +ATOM 1720 CG2 THR 109 -39.267 17.295 7.941 -0.2438 1.7000 C +ATOM 1721 HG21 THR 109 -39.673 18.133 8.509 0.0642 1.2000 H +ATOM 1722 HG22 THR 109 -38.813 17.687 7.031 0.0642 1.2000 H +ATOM 1723 HG23 THR 109 -40.078 16.615 7.678 0.0642 1.2000 H +ATOM 1724 OG1 THR 109 -38.779 16.246 10.065 -0.6761 1.5000 O +ATOM 1725 HG1 THR 109 -39.566 15.713 9.931 0.4102 1.2000 H +ATOM 1726 C THR 109 -37.114 15.592 6.736 0.5973 1.7000 C +ATOM 1727 O THR 109 -37.747 15.493 5.665 -0.5679 1.5000 O +ATOM 1728 N GLY 110 -35.838 15.971 6.790 -0.4157 1.5500 N +ATOM 1729 H GLY 110 -35.363 16.017 7.680 0.2719 1.3000 H +ATOM 1730 CA GLY 110 -35.082 16.268 5.583 -0.0252 1.7000 C +ATOM 1731 HA2 GLY 110 -35.554 17.098 5.055 0.0698 1.2000 H +ATOM 1732 HA3 GLY 110 -34.070 16.562 5.862 0.0698 1.2000 H +ATOM 1733 C GLY 110 -35.004 15.065 4.661 0.5973 1.7000 C +ATOM 1734 O GLY 110 -35.276 15.158 3.455 -0.5679 1.5000 O +ATOM 1735 N VAL 111 -34.641 13.912 5.211 -0.4157 1.5500 N +ATOM 1736 H VAL 111 -34.424 13.851 6.197 0.2719 1.3000 H +ATOM 1737 CA VAL 111 -34.518 12.732 4.375 -0.0875 1.7000 C +ATOM 1738 HA VAL 111 -33.884 12.980 3.522 0.0969 1.2000 H +ATOM 1739 CB VAL 111 -33.861 11.568 5.125 0.2985 1.7000 C +ATOM 1740 HB VAL 111 -34.449 11.324 6.012 -0.0297 1.2000 H +ATOM 1741 CG1 VAL 111 -33.796 10.333 4.227 -0.3192 1.7000 C +ATOM 1742 HG11 VAL 111 -33.237 9.543 4.729 0.0791 1.2000 H +ATOM 1743 HG12 VAL 111 -34.783 9.933 4.013 0.0791 1.2000 H +ATOM 1744 HG13 VAL 111 -33.291 10.577 3.291 0.0791 1.2000 H +ATOM 1745 CG2 VAL 111 -32.451 11.955 5.559 -0.3192 1.7000 C +ATOM 1746 HG21 VAL 111 -31.947 11.078 5.961 0.0791 1.2000 H +ATOM 1747 HG22 VAL 111 -31.885 12.305 4.699 0.0791 1.2000 H +ATOM 1748 HG23 VAL 111 -32.479 12.700 6.340 0.0791 1.2000 H +ATOM 1749 C VAL 111 -35.876 12.282 3.831 0.5973 1.7000 C +ATOM 1750 O VAL 111 -35.977 11.789 2.695 -0.5679 1.5000 O +ATOM 1751 N ALA 112 -36.917 12.413 4.653 -0.4157 1.5500 N +ATOM 1752 H ALA 112 -36.796 12.796 5.581 0.2719 1.3000 H +ATOM 1753 CA ALA 112 -38.253 12.006 4.211 0.0337 1.7000 C +ATOM 1754 HA ALA 112 -38.208 10.968 3.886 0.0823 1.2000 H +ATOM 1755 CB ALA 112 -39.246 12.073 5.396 -0.1825 1.7000 C +ATOM 1756 HB1 ALA 112 -40.223 11.710 5.077 0.0603 1.2000 H +ATOM 1757 HB2 ALA 112 -38.886 11.440 6.208 0.0603 1.2000 H +ATOM 1758 HB3 ALA 112 -39.339 13.099 5.755 0.0603 1.2000 H +ATOM 1759 C ALA 112 -38.728 12.831 3.011 0.5973 1.7000 C +ATOM 1760 O ALA 112 -39.635 12.407 2.258 -0.5679 1.5000 O +ATOM 1761 N GLY 113 -38.084 13.972 2.788 -0.4157 1.5500 N +ATOM 1762 H GLY 113 -37.352 14.275 3.417 0.2719 1.3000 H +ATOM 1763 CA GLY 113 -38.371 14.782 1.610 -0.0252 1.7000 C +ATOM 1764 HA2 GLY 113 -39.450 14.889 1.500 0.0698 1.2000 H +ATOM 1765 HA3 GLY 113 -37.957 15.777 1.778 0.0698 1.2000 H +ATOM 1766 C GLY 113 -37.795 14.250 0.300 0.5973 1.7000 C +ATOM 1767 O GLY 113 -38.163 14.723 -0.783 -0.5679 1.5000 O +ATOM 1768 N PHE 114 -36.883 13.276 0.379 -0.4157 1.5500 N +ATOM 1769 H PHE 114 -36.606 12.916 1.282 0.2719 1.3000 H +ATOM 1770 CA PHE 114 -36.214 12.754 -0.812 -0.0024 1.7000 C +ATOM 1771 HA PHE 114 -36.011 13.554 -1.526 0.0978 1.2000 H +ATOM 1772 CB PHE 114 -34.887 12.086 -0.418 -0.0343 1.7000 C +ATOM 1773 HB2 PHE 114 -34.986 11.535 0.512 0.0295 1.2000 H +ATOM 1774 HB3 PHE 114 -34.622 11.348 -1.167 0.0295 1.2000 H +ATOM 1775 CG PHE 114 -33.679 13.016 -0.346 0.0118 1.7000 C +ATOM 1776 CD1 PHE 114 -32.588 12.827 -1.204 -0.1256 1.7000 C +ATOM 1777 HD1 PHE 114 -32.631 12.037 -1.935 0.1330 1.2000 H +ATOM 1778 CE1 PHE 114 -31.446 13.657 -1.154 -0.1704 1.7000 C +ATOM 1779 HE1 PHE 114 -30.625 13.504 -1.841 0.1430 1.2000 H +ATOM 1780 CZ PHE 114 -31.399 14.675 -0.218 -0.1072 1.7000 C +ATOM 1781 HZ PHE 114 -30.532 15.317 -0.164 0.1297 1.2000 H +ATOM 1782 CE2 PHE 114 -32.473 14.889 0.631 -0.1704 1.7000 C +ATOM 1783 HE2 PHE 114 -32.419 15.671 1.374 0.1430 1.2000 H +ATOM 1784 CD2 PHE 114 -33.618 14.051 0.580 -0.1256 1.7000 C +ATOM 1785 HD2 PHE 114 -34.448 14.239 1.241 0.1330 1.2000 H +ATOM 1786 C PHE 114 -37.159 11.722 -1.466 0.5973 1.7000 C +ATOM 1787 O PHE 114 -36.778 10.590 -1.732 -0.5679 1.5000 O +ATOM 1788 N THR 115 -38.375 12.151 -1.806 -0.4157 1.5500 N +ATOM 1789 H THR 115 -38.631 13.110 -1.622 0.2719 1.3000 H +ATOM 1790 CA THR 115 -39.431 11.246 -2.251 -0.0389 1.7000 C +ATOM 1791 HA THR 115 -39.682 10.600 -1.409 0.1007 1.2000 H +ATOM 1792 CB THR 115 -40.705 12.039 -2.638 0.3654 1.7000 C +ATOM 1793 HB THR 115 -40.480 12.711 -3.466 0.0043 1.2000 H +ATOM 1794 CG2 THR 115 -41.839 11.084 -3.052 -0.2438 1.7000 C +ATOM 1795 HG21 THR 115 -42.765 11.650 -3.160 0.0642 1.2000 H +ATOM 1796 HG22 THR 115 -41.616 10.620 -4.013 0.0642 1.2000 H +ATOM 1797 HG23 THR 115 -41.979 10.311 -2.296 0.0642 1.2000 H +ATOM 1798 OG1 THR 115 -41.120 12.817 -1.511 -0.6761 1.5000 O +ATOM 1799 HG1 THR 115 -41.598 13.584 -1.840 0.4102 1.2000 H +ATOM 1800 C THR 115 -39.055 10.344 -3.416 0.5973 1.7000 C +ATOM 1801 O THR 115 -39.264 9.124 -3.374 -0.5679 1.5000 O +ATOM 1802 N ASN 116 -38.489 10.917 -4.473 -0.4157 1.5500 N +ATOM 1803 H ASN 116 -38.308 11.910 -4.491 0.2719 1.3000 H +ATOM 1804 CA ASN 116 -38.196 10.117 -5.633 0.0143 1.7000 C +ATOM 1805 HA ASN 116 -39.071 9.505 -5.849 0.1048 1.2000 H +ATOM 1806 CB ASN 116 -37.964 11.020 -6.852 -0.2041 1.7000 C +ATOM 1807 HB2 ASN 116 -37.092 11.650 -6.668 0.0797 1.2000 H +ATOM 1808 HB3 ASN 116 -37.757 10.405 -7.727 0.0797 1.2000 H +ATOM 1809 CG ASN 116 -39.187 11.894 -7.146 0.7130 1.7000 C +ATOM 1810 OD1 ASN 116 -40.322 11.406 -7.112 -0.5931 1.5000 O +ATOM 1811 ND2 ASN 116 -38.968 13.194 -7.381 -0.9191 1.5500 N +ATOM 1812 HD21 ASN 116 -38.032 13.571 -7.355 0.4196 1.3000 H +ATOM 1813 HD22 ASN 116 -39.751 13.798 -7.587 0.4196 1.3000 H +ATOM 1814 C ASN 116 -37.034 9.140 -5.377 0.5973 1.7000 C +ATOM 1815 O ASN 116 -37.087 7.997 -5.810 -0.5679 1.5000 O +ATOM 1816 N SER 117 -36.008 9.582 -4.645 -0.4157 1.5500 N +ATOM 1817 H SER 117 -35.996 10.526 -4.289 0.2719 1.3000 H +ATOM 1818 CA SER 117 -34.911 8.682 -4.301 -0.0249 1.7000 C +ATOM 1819 HA SER 117 -34.483 8.269 -5.216 0.0843 1.2000 H +ATOM 1820 CB SER 117 -33.806 9.407 -3.533 0.2117 1.7000 C +ATOM 1821 HB2 SER 117 -34.238 9.988 -2.724 0.0352 1.2000 H +ATOM 1822 HB3 SER 117 -33.116 8.673 -3.116 0.0352 1.2000 H +ATOM 1823 OG SER 117 -33.078 10.262 -4.414 -0.6546 1.5000 O +ATOM 1824 HG SER 117 -33.679 10.875 -4.851 0.4275 1.2000 H +ATOM 1825 C SER 117 -35.391 7.533 -3.437 0.5973 1.7000 C +ATOM 1826 O SER 117 -34.955 6.385 -3.629 -0.5679 1.5000 O +ATOM 1827 N LEU 118 -36.253 7.839 -2.476 -0.4157 1.5500 N +ATOM 1828 H LEU 118 -36.563 8.792 -2.349 0.2719 1.3000 H +ATOM 1829 CA LEU 118 -36.776 6.792 -1.583 -0.0518 1.7000 C +ATOM 1830 HA LEU 118 -35.941 6.294 -1.093 0.0922 1.2000 H +ATOM 1831 CB LEU 118 -37.708 7.397 -0.539 -0.1102 1.7000 C +ATOM 1832 HB2 LEU 118 -38.424 8.036 -1.056 0.0457 1.2000 H +ATOM 1833 HB3 LEU 118 -38.283 6.616 -0.057 0.0457 1.2000 H +ATOM 1834 CG LEU 118 -36.983 8.232 0.523 0.3531 1.7000 C +ATOM 1835 HG LEU 118 -36.279 8.907 0.041 -0.0361 1.2000 H +ATOM 1836 CD1 LEU 118 -37.979 9.063 1.302 -0.4121 1.7000 C +ATOM 1837 HD11 LEU 118 -37.456 9.638 2.065 0.1000 1.2000 H +ATOM 1838 HD12 LEU 118 -38.485 9.759 0.633 0.1000 1.2000 H +ATOM 1839 HD13 LEU 118 -38.718 8.419 1.780 0.1000 1.2000 H +ATOM 1840 CD2 LEU 118 -36.180 7.340 1.488 -0.4121 1.7000 C +ATOM 1841 HD21 LEU 118 -36.859 6.720 2.079 0.1000 1.2000 H +ATOM 1842 HD22 LEU 118 -35.479 6.699 0.950 0.1000 1.2000 H +ATOM 1843 HD23 LEU 118 -35.605 7.977 2.165 0.1000 1.2000 H +ATOM 1844 C LEU 118 -37.526 5.743 -2.386 0.5973 1.7000 C +ATOM 1845 O LEU 118 -37.380 4.543 -2.114 -0.5679 1.5000 O +ATOM 1846 N ARG 119 -38.343 6.172 -3.345 -0.3479 1.5500 N +ATOM 1847 H ARG 119 -38.447 7.163 -3.517 0.2747 1.3000 H +ATOM 1848 CA ARG 119 -39.086 5.217 -4.170 -0.2637 1.7000 C +ATOM 1849 HA ARG 119 -39.684 4.578 -3.519 0.1560 1.2000 H +ATOM 1850 CB ARG 119 -40.020 5.942 -5.155 -0.0007 1.7000 C +ATOM 1851 HB2 ARG 119 -40.622 6.663 -4.600 0.0327 1.2000 H +ATOM 1852 HB3 ARG 119 -39.386 6.500 -5.840 0.0327 1.2000 H +ATOM 1853 CG ARG 119 -40.976 5.021 -5.931 0.0390 1.7000 C +ATOM 1854 HG2 ARG 119 -40.412 4.201 -6.374 0.0285 1.2000 H +ATOM 1855 HG3 ARG 119 -41.714 4.601 -5.247 0.0285 1.2000 H +ATOM 1856 CD ARG 119 -41.698 5.772 -7.073 0.0486 1.7000 C +ATOM 1857 HD2 ARG 119 -42.282 5.048 -7.642 0.0687 1.2000 H +ATOM 1858 HD3 ARG 119 -42.397 6.490 -6.645 0.0687 1.2000 H +ATOM 1859 NE ARG 119 -40.745 6.413 -7.981 -0.5295 1.5500 N +ATOM 1860 HE ARG 119 -40.242 5.816 -8.621 0.3456 1.3000 H +ATOM 1861 CZ ARG 119 -40.478 7.716 -7.995 0.8076 1.7000 C +ATOM 1862 NH1 ARG 119 -41.113 8.537 -7.168 -0.8627 1.5500 N +ATOM 1863 HH11 ARG 119 -41.794 8.169 -6.523 0.4478 1.3000 H +ATOM 1864 HH12 ARG 119 -40.932 9.531 -7.197 0.4478 1.3000 H +ATOM 1865 NH2 ARG 119 -39.580 8.201 -8.843 -0.8627 1.5500 N +ATOM 1866 HH21 ARG 119 -39.098 7.583 -9.477 0.4478 1.3000 H +ATOM 1867 HH22 ARG 119 -39.397 9.192 -8.862 0.4478 1.3000 H +ATOM 1868 C ARG 119 -38.100 4.344 -4.945 0.7341 1.7000 C +ATOM 1869 O ARG 119 -38.261 3.132 -5.035 -0.5894 1.5000 O +ATOM 1870 N MET 120 -37.075 4.954 -5.530 -0.4157 1.5500 N +ATOM 1871 H MET 120 -36.942 5.952 -5.446 0.2719 1.3000 H +ATOM 1872 CA MET 120 -36.135 4.173 -6.315 -0.0237 1.7000 C +ATOM 1873 HA MET 120 -36.691 3.604 -7.061 0.0880 1.2000 H +ATOM 1874 CB MET 120 -35.150 5.070 -7.055 0.0342 1.7000 C +ATOM 1875 HB2 MET 120 -34.610 5.683 -6.332 0.0241 1.2000 H +ATOM 1876 HB3 MET 120 -34.432 4.453 -7.598 0.0241 1.2000 H +ATOM 1877 CG MET 120 -35.860 5.971 -8.036 0.0018 1.7000 C +ATOM 1878 HG2 MET 120 -36.281 5.366 -8.839 0.0440 1.2000 H +ATOM 1879 HG3 MET 120 -36.671 6.507 -7.557 0.0440 1.2000 H +ATOM 1880 SD MET 120 -34.693 7.154 -8.740 -0.2737 1.8000 S +ATOM 1881 CE MET 120 -35.806 8.292 -9.569 -0.0536 1.7000 C +ATOM 1882 HE1 MET 120 -35.226 9.077 -10.053 0.0684 1.2000 H +ATOM 1883 HE2 MET 120 -36.383 7.752 -10.320 0.0684 1.2000 H +ATOM 1884 HE3 MET 120 -36.480 8.736 -8.838 0.0684 1.2000 H +ATOM 1885 C MET 120 -35.377 3.185 -5.445 0.5973 1.7000 C +ATOM 1886 O MET 120 -35.106 2.058 -5.864 -0.5679 1.5000 O +ATOM 1887 N LEU 121 -35.039 3.601 -4.222 -0.4157 1.5500 N +ATOM 1888 H LEU 121 -35.263 4.535 -3.910 0.2719 1.3000 H +ATOM 1889 CA LEU 121 -34.400 2.675 -3.295 -0.0518 1.7000 C +ATOM 1890 HA LEU 121 -33.525 2.248 -3.786 0.0922 1.2000 H +ATOM 1891 CB LEU 121 -33.922 3.420 -2.015 -0.1102 1.7000 C +ATOM 1892 HB2 LEU 121 -34.770 3.970 -1.606 0.0457 1.2000 H +ATOM 1893 HB3 LEU 121 -33.629 2.675 -1.274 0.0457 1.2000 H +ATOM 1894 CG LEU 121 -32.748 4.385 -2.211 0.3531 1.7000 C +ATOM 1895 HG LEU 121 -32.979 5.087 -3.006 -0.0361 1.2000 H +ATOM 1896 CD1 LEU 121 -32.564 5.183 -0.897 -0.4121 1.7000 C +ATOM 1897 HD11 LEU 121 -31.737 5.885 -1.007 0.1000 1.2000 H +ATOM 1898 HD12 LEU 121 -33.469 5.749 -0.677 0.1000 1.2000 H +ATOM 1899 HD13 LEU 121 -32.350 4.506 -0.069 0.1000 1.2000 H +ATOM 1900 CD2 LEU 121 -31.429 3.682 -2.587 -0.4121 1.7000 C +ATOM 1901 HD21 LEU 121 -30.634 4.423 -2.674 0.1000 1.2000 H +ATOM 1902 HD22 LEU 121 -31.158 2.958 -1.818 0.1000 1.2000 H +ATOM 1903 HD23 LEU 121 -31.534 3.176 -3.545 0.1000 1.2000 H +ATOM 1904 C LEU 121 -35.322 1.514 -2.940 0.5973 1.7000 C +ATOM 1905 O LEU 121 -34.865 0.361 -2.926 -0.5679 1.5000 O +ATOM 1906 N GLN 122 -36.591 1.816 -2.645 -0.4157 1.5500 N +ATOM 1907 H GLN 122 -36.913 2.773 -2.660 0.2719 1.3000 H +ATOM 1908 CA GLN 122 -37.547 0.731 -2.325 -0.0031 1.7000 C +ATOM 1909 HA GLN 122 -37.130 0.178 -1.482 0.0850 1.2000 H +ATOM 1910 CB GLN 122 -38.905 1.273 -1.899 -0.0036 1.7000 C +ATOM 1911 HB2 GLN 122 -38.720 1.993 -1.106 0.0171 1.2000 H +ATOM 1912 HB3 GLN 122 -39.400 1.781 -2.728 0.0171 1.2000 H +ATOM 1913 CG GLN 122 -39.798 0.118 -1.366 -0.0645 1.7000 C +ATOM 1914 HG2 GLN 122 -40.299 -0.359 -2.209 0.0352 1.2000 H +ATOM 1915 HG3 GLN 122 -39.167 -0.633 -0.890 0.0352 1.2000 H +ATOM 1916 CD GLN 122 -40.827 0.527 -0.343 0.6951 1.7000 C +ATOM 1917 OE1 GLN 122 -40.846 1.660 0.121 -0.6086 1.5000 O +ATOM 1918 NE2 GLN 122 -41.699 -0.412 0.017 -0.9407 1.5500 N +ATOM 1919 HE21 GLN 122 -41.630 -1.338 -0.370 0.4251 1.3000 H +ATOM 1920 HE22 GLN 122 -42.423 -0.183 0.680 0.4251 1.3000 H +ATOM 1921 C GLN 122 -37.682 -0.235 -3.496 0.5973 1.7000 C +ATOM 1922 O GLN 122 -37.834 -1.448 -3.278 -0.5679 1.5000 O +ATOM 1923 N GLN 123 -37.598 0.293 -4.716 -0.4157 1.5500 N +ATOM 1924 H GLN 123 -37.461 1.288 -4.829 0.2719 1.3000 H +ATOM 1925 CA GLN 123 -37.730 -0.544 -5.918 -0.0031 1.7000 C +ATOM 1926 HA GLN 123 -38.495 -1.304 -5.756 0.0850 1.2000 H +ATOM 1927 CB GLN 123 -38.153 0.324 -7.103 -0.0036 1.7000 C +ATOM 1928 HB2 GLN 123 -37.445 1.151 -7.175 0.0171 1.2000 H +ATOM 1929 HB3 GLN 123 -38.069 -0.258 -8.022 0.0171 1.2000 H +ATOM 1930 CG GLN 123 -39.564 0.866 -7.060 -0.0645 1.7000 C +ATOM 1931 HG2 GLN 123 -40.261 0.029 -7.121 0.0352 1.2000 H +ATOM 1932 HG3 GLN 123 -39.751 1.390 -6.124 0.0352 1.2000 H +ATOM 1933 CD GLN 123 -39.801 1.832 -8.234 0.6951 1.7000 C +ATOM 1934 OE1 GLN 123 -38.931 2.645 -8.567 -0.6086 1.5000 O +ATOM 1935 NE2 GLN 123 -40.960 1.744 -8.852 -0.9407 1.5500 N +ATOM 1936 HE21 GLN 123 -41.640 1.059 -8.556 0.4251 1.3000 H +ATOM 1937 HE22 GLN 123 -41.157 2.366 -9.620 0.4251 1.3000 H +ATOM 1938 C GLN 123 -36.419 -1.256 -6.290 0.5973 1.7000 C +ATOM 1939 O GLN 123 -36.363 -1.994 -7.289 -0.5679 1.5000 O +ATOM 1940 N LYS 124 -35.344 -1.004 -5.538 -0.3479 1.5500 N +ATOM 1941 H LYS 124 -35.436 -0.385 -4.744 0.2747 1.3000 H +ATOM 1942 CA LYS 124 -34.024 -1.565 -5.806 -0.2400 1.7000 C +ATOM 1943 HA LYS 124 -33.349 -1.125 -5.072 0.1426 1.2000 H +ATOM 1944 CB LYS 124 -34.006 -3.088 -5.577 -0.0094 1.7000 C +ATOM 1945 HB2 LYS 124 -34.633 -3.605 -6.303 0.0362 1.2000 H +ATOM 1946 HB3 LYS 124 -32.982 -3.444 -5.698 0.0362 1.2000 H +ATOM 1947 CG LYS 124 -34.473 -3.427 -4.149 0.0187 1.7000 C +ATOM 1948 HG2 LYS 124 -34.018 -2.729 -3.448 0.0103 1.2000 H +ATOM 1949 HG3 LYS 124 -35.557 -3.325 -4.086 0.0103 1.2000 H +ATOM 1950 CD LYS 124 -34.075 -4.874 -3.781 -0.0479 1.7000 C +ATOM 1951 HD2 LYS 124 -34.522 -5.561 -4.500 0.0621 1.2000 H +ATOM 1952 HD3 LYS 124 -32.993 -4.992 -3.821 0.0621 1.2000 H +ATOM 1953 CE LYS 124 -34.571 -5.234 -2.397 -0.0143 1.7000 C +ATOM 1954 HE2 LYS 124 -35.658 -5.146 -2.373 0.1135 1.2000 H +ATOM 1955 HE3 LYS 124 -34.297 -6.267 -2.176 0.1135 1.2000 H +ATOM 1956 NZ LYS 124 -33.971 -4.316 -1.347 -0.3854 1.5500 N +ATOM 1957 HZ1 LYS 124 -34.252 -3.362 -1.530 0.3400 1.3000 H +ATOM 1958 HZ2 LYS 124 -34.311 -4.578 -0.431 0.3400 1.3000 H +ATOM 1959 HZ3 LYS 124 -32.964 -4.383 -1.357 0.3400 1.3000 H +ATOM 1960 C LYS 124 -33.455 -1.190 -7.160 0.7341 1.7000 C +ATOM 1961 O LYS 124 -32.703 -1.950 -7.762 -0.5894 1.5000 O +ATOM 1962 N ARG 125 -33.792 0.025 -7.578 -0.3479 1.5500 N +ATOM 1963 H ARG 125 -34.399 0.603 -7.013 0.2747 1.3000 H +ATOM 1964 CA ARG 125 -33.238 0.585 -8.808 -0.2637 1.7000 C +ATOM 1965 HA ARG 125 -32.903 -0.210 -9.476 0.1560 1.2000 H +ATOM 1966 CB ARG 125 -34.302 1.391 -9.549 -0.0007 1.7000 C +ATOM 1967 HB2 ARG 125 -34.778 2.084 -8.853 0.0327 1.2000 H +ATOM 1968 HB3 ARG 125 -33.816 1.969 -10.331 0.0327 1.2000 H +ATOM 1969 CG ARG 125 -35.363 0.490 -10.193 0.0390 1.7000 C +ATOM 1970 HG2 ARG 125 -34.916 -0.060 -11.022 0.0285 1.2000 H +ATOM 1971 HG3 ARG 125 -35.726 -0.225 -9.454 0.0285 1.2000 H +ATOM 1972 CD ARG 125 -36.551 1.295 -10.696 0.0486 1.7000 C +ATOM 1973 HD2 ARG 125 -36.938 1.884 -9.866 0.0687 1.2000 H +ATOM 1974 HD3 ARG 125 -36.234 1.979 -11.477 0.0687 1.2000 H +ATOM 1975 NE ARG 125 -37.621 0.447 -11.216 -0.5295 1.5500 N +ATOM 1976 HE ARG 125 -37.466 -0.550 -11.223 0.3456 1.3000 H +ATOM 1977 CZ ARG 125 -38.756 0.934 -11.709 0.8076 1.7000 C +ATOM 1978 NH1 ARG 125 -38.998 2.241 -11.763 -0.8627 1.5500 N +ATOM 1979 HH11 ARG 125 -38.311 2.881 -11.391 0.4478 1.3000 H +ATOM 1980 HH12 ARG 125 -39.815 2.590 -12.238 0.4478 1.3000 H +ATOM 1981 NH2 ARG 125 -39.664 0.070 -12.156 -0.8627 1.5500 N +ATOM 1982 HH21 ARG 125 -39.486 -0.922 -12.099 0.4478 1.3000 H +ATOM 1983 HH22 ARG 125 -40.517 0.406 -12.575 0.4478 1.3000 H +ATOM 1984 C ARG 125 -32.018 1.413 -8.411 0.7341 1.7000 C +ATOM 1985 O ARG 125 -32.058 2.652 -8.312 -0.5894 1.5000 O +ATOM 1986 N TRP 126 -30.916 0.710 -8.174 -0.4157 1.5500 N +ATOM 1987 H TRP 126 -30.925 -0.295 -8.271 0.2719 1.3000 H +ATOM 1988 CA TRP 126 -29.805 1.340 -7.455 -0.0275 1.7000 C +ATOM 1989 HA TRP 126 -30.220 1.804 -6.561 0.1123 1.2000 H +ATOM 1990 CB TRP 126 -28.802 0.289 -6.997 -0.0050 1.7000 C +ATOM 1991 HB2 TRP 126 -28.267 -0.098 -7.865 0.0339 1.2000 H +ATOM 1992 HB3 TRP 126 -28.081 0.772 -6.347 0.0339 1.2000 H +ATOM 1993 CG TRP 126 -29.385 -0.871 -6.239 -0.1415 1.7000 C +ATOM 1994 CD1 TRP 126 -29.256 -2.207 -6.558 -0.1638 1.7000 C +ATOM 1995 HD1 TRP 126 -28.737 -2.588 -7.427 0.2062 1.2000 H +ATOM 1996 NE1 TRP 126 -29.895 -2.978 -5.618 -0.3418 1.5500 N +ATOM 1997 HE1 TRP 126 -29.930 -3.987 -5.651 0.3412 1.3000 H +ATOM 1998 CE2 TRP 126 -30.461 -2.167 -4.664 0.1380 1.7000 C +ATOM 1999 CZ2 TRP 126 -31.170 -2.503 -3.521 -0.2601 1.7000 C +ATOM 2000 HZ2 TRP 126 -31.376 -3.532 -3.278 0.1572 1.2000 H +ATOM 2001 CH2 TRP 126 -31.639 -1.477 -2.739 -0.1134 1.7000 C +ATOM 2002 HH2 TRP 126 -32.195 -1.700 -1.842 0.1417 1.2000 H +ATOM 2003 CZ3 TRP 126 -31.352 -0.129 -3.070 -0.1972 1.7000 C +ATOM 2004 HZ3 TRP 126 -31.715 0.656 -2.423 0.1447 1.2000 H +ATOM 2005 CE3 TRP 126 -30.619 0.202 -4.193 -0.2387 1.7000 C +ATOM 2006 HE3 TRP 126 -30.417 1.234 -4.433 0.1700 1.2000 H +ATOM 2007 CD2 TRP 126 -30.154 -0.828 -5.012 0.1243 1.7000 C +ATOM 2008 C TRP 126 -29.093 2.428 -8.217 0.5973 1.7000 C +ATOM 2009 O TRP 126 -28.754 3.460 -7.631 -0.5679 1.5000 O +ATOM 2010 N ASP 127 -28.829 2.198 -9.502 -0.5163 1.5500 N +ATOM 2011 H ASP 127 -29.087 1.333 -9.953 0.2936 1.3000 H +ATOM 2012 CA ASP 127 -28.135 3.231 -10.255 0.0381 1.7000 C +ATOM 2013 HA ASP 127 -27.236 3.534 -9.716 0.0880 1.2000 H +ATOM 2014 CB ASP 127 -27.711 2.727 -11.641 -0.0303 1.7000 C +ATOM 2015 HB2 ASP 127 -28.546 2.209 -12.116 -0.0122 1.2000 H +ATOM 2016 HB3 ASP 127 -27.450 3.586 -12.261 -0.0122 1.2000 H +ATOM 2017 CG ASP 127 -26.495 1.802 -11.599 0.7994 1.7000 C +ATOM 2018 OD1 ASP 127 -26.117 1.291 -10.524 -0.8014 1.5000 O +ATOM 2019 OD2 ASP 127 -25.932 1.506 -12.686 -0.8014 1.5000 O +ATOM 2020 C ASP 127 -29.019 4.449 -10.429 0.5366 1.7000 C +ATOM 2021 O ASP 127 -28.529 5.592 -10.337 -0.5819 1.5000 O +ATOM 2022 N GLU 128 -30.313 4.234 -10.647 -0.5163 1.5500 N +ATOM 2023 H GLU 128 -30.683 3.298 -10.720 0.2936 1.3000 H +ATOM 2024 CA GLU 128 -31.212 5.373 -10.764 0.0397 1.7000 C +ATOM 2025 HA GLU 128 -30.836 6.050 -11.532 0.1105 1.2000 H +ATOM 2026 CB GLU 128 -32.610 4.913 -11.164 0.0560 1.7000 C +ATOM 2027 HB2 GLU 128 -32.967 4.159 -10.463 -0.0173 1.2000 H +ATOM 2028 HB3 GLU 128 -33.289 5.765 -11.124 -0.0173 1.2000 H +ATOM 2029 CG GLU 128 -32.648 4.349 -12.583 0.0136 1.7000 C +ATOM 2030 HG2 GLU 128 -32.326 5.120 -13.287 -0.0425 1.2000 H +ATOM 2031 HG3 GLU 128 -31.964 3.503 -12.663 -0.0425 1.2000 H +ATOM 2032 CD GLU 128 -34.041 3.890 -12.936 0.8054 1.7000 C +ATOM 2033 OE1 GLU 128 -34.825 4.713 -13.454 -0.8188 1.5000 O +ATOM 2034 OE2 GLU 128 -34.368 2.717 -12.662 -0.8188 1.5000 O +ATOM 2035 C GLU 128 -31.288 6.135 -9.448 0.5366 1.7000 C +ATOM 2036 O GLU 128 -31.317 7.373 -9.454 -0.5819 1.5000 O +ATOM 2037 N ALA 129 -31.363 5.409 -8.329 -0.4157 1.5500 N +ATOM 2038 H ALA 129 -31.350 4.400 -8.370 0.2719 1.3000 H +ATOM 2039 CA ALA 129 -31.395 6.074 -7.022 0.0337 1.7000 C +ATOM 2040 HA ALA 129 -32.272 6.720 -6.963 0.0823 1.2000 H +ATOM 2041 CB ALA 129 -31.467 5.040 -5.916 -0.1825 1.7000 C +ATOM 2042 HB1 ALA 129 -31.494 5.548 -4.952 0.0603 1.2000 H +ATOM 2043 HB2 ALA 129 -32.374 4.445 -6.024 0.0603 1.2000 H +ATOM 2044 HB3 ALA 129 -30.603 4.376 -5.946 0.0603 1.2000 H +ATOM 2045 C ALA 129 -30.151 6.904 -6.832 0.5973 1.7000 C +ATOM 2046 O ALA 129 -30.238 8.034 -6.336 -0.5679 1.5000 O +ATOM 2047 N ALA 130 -29.006 6.339 -7.206 -0.4157 1.5500 N +ATOM 2048 H ALA 130 -28.994 5.413 -7.610 0.2719 1.3000 H +ATOM 2049 CA ALA 130 -27.749 7.033 -7.011 0.0337 1.7000 C +ATOM 2050 HA ALA 130 -27.658 7.283 -5.955 0.0823 1.2000 H +ATOM 2051 CB ALA 130 -26.598 6.132 -7.397 -0.1825 1.7000 C +ATOM 2052 HB1 ALA 130 -25.654 6.666 -7.305 0.0603 1.2000 H +ATOM 2053 HB2 ALA 130 -26.587 5.259 -6.745 0.0603 1.2000 H +ATOM 2054 HB3 ALA 130 -26.707 5.802 -8.430 0.0603 1.2000 H +ATOM 2055 C ALA 130 -27.722 8.333 -7.816 0.5973 1.7000 C +ATOM 2056 O ALA 130 -27.281 9.367 -7.302 -0.5679 1.5000 O +ATOM 2057 N VAL 131 -28.210 8.291 -9.064 -0.4157 1.5500 N +ATOM 2058 H VAL 131 -28.564 7.423 -9.446 0.2719 1.3000 H +ATOM 2059 CA VAL 131 -28.255 9.504 -9.881 -0.0875 1.7000 C +ATOM 2060 HA VAL 131 -27.258 9.944 -9.926 0.0969 1.2000 H +ATOM 2061 CB VAL 131 -28.721 9.174 -11.307 0.2985 1.7000 C +ATOM 2062 HB VAL 131 -29.621 8.560 -11.263 -0.0297 1.2000 H +ATOM 2063 CG1 VAL 131 -29.054 10.451 -12.077 -0.3192 1.7000 C +ATOM 2064 HG11 VAL 131 -29.216 10.215 -13.129 0.0791 1.2000 H +ATOM 2065 HG12 VAL 131 -29.970 10.893 -11.691 0.0791 1.2000 H +ATOM 2066 HG13 VAL 131 -28.231 11.162 -11.996 0.0791 1.2000 H +ATOM 2067 CG2 VAL 131 -27.636 8.386 -12.017 -0.3192 1.7000 C +ATOM 2068 HG21 VAL 131 -27.997 8.073 -12.997 0.0791 1.2000 H +ATOM 2069 HG22 VAL 131 -26.746 9.003 -12.146 0.0791 1.2000 H +ATOM 2070 HG23 VAL 131 -27.361 7.497 -11.455 0.0791 1.2000 H +ATOM 2071 C VAL 131 -29.194 10.513 -9.232 0.5973 1.7000 C +ATOM 2072 O VAL 131 -28.874 11.698 -9.117 -0.5679 1.5000 O +ATOM 2073 N ASN 132 -30.354 10.062 -8.774 -0.4157 1.5500 N +ATOM 2074 H ASN 132 -30.602 9.084 -8.838 0.2719 1.3000 H +ATOM 2075 CA ASN 132 -31.290 11.006 -8.176 0.0143 1.7000 C +ATOM 2076 HA ASN 132 -31.446 11.813 -8.893 0.1048 1.2000 H +ATOM 2077 CB ASN 132 -32.649 10.319 -7.961 -0.2041 1.7000 C +ATOM 2078 HB2 ASN 132 -32.953 9.832 -8.889 0.0797 1.2000 H +ATOM 2079 HB3 ASN 132 -32.548 9.545 -7.199 0.0797 1.2000 H +ATOM 2080 CG ASN 132 -33.726 11.289 -7.538 0.7130 1.7000 C +ATOM 2081 OD1 ASN 132 -34.011 11.487 -6.341 -0.5931 1.5000 O +ATOM 2082 ND2 ASN 132 -34.314 11.951 -8.529 -0.9191 1.5500 N +ATOM 2083 HD21 ASN 132 -35.021 12.634 -8.306 0.4196 1.3000 H +ATOM 2084 HD22 ASN 132 -34.035 11.785 -9.484 0.4196 1.3000 H +ATOM 2085 C ASN 132 -30.783 11.638 -6.883 0.5973 1.7000 C +ATOM 2086 O ASN 132 -30.997 12.812 -6.645 -0.5679 1.5000 O +ATOM 2087 N LEU 133 -30.123 10.829 -6.051 -0.4157 1.5500 N +ATOM 2088 H LEU 133 -29.973 9.862 -6.298 0.2719 1.3000 H +ATOM 2089 CA LEU 133 -29.618 11.305 -4.764 -0.0518 1.7000 C +ATOM 2090 HA LEU 133 -30.454 11.707 -4.191 0.0922 1.2000 H +ATOM 2091 CB LEU 133 -28.981 10.150 -3.964 -0.1102 1.7000 C +ATOM 2092 HB2 LEU 133 -28.341 9.593 -4.651 0.0457 1.2000 H +ATOM 2093 HB3 LEU 133 -28.327 10.569 -3.207 0.0457 1.2000 H +ATOM 2094 CG LEU 133 -29.943 9.177 -3.280 0.3531 1.7000 C +ATOM 2095 HG LEU 133 -30.758 8.944 -3.962 -0.0361 1.2000 H +ATOM 2096 CD1 LEU 133 -29.214 7.873 -2.962 -0.4121 1.7000 C +ATOM 2097 HD11 LEU 133 -29.902 7.171 -2.490 0.1000 1.2000 H +ATOM 2098 HD12 LEU 133 -28.838 7.423 -3.880 0.1000 1.2000 H +ATOM 2099 HD13 LEU 133 -28.381 8.064 -2.286 0.1000 1.2000 H +ATOM 2100 CD2 LEU 133 -30.534 9.764 -2.002 -0.4121 1.7000 C +ATOM 2101 HD21 LEU 133 -31.267 9.077 -1.578 0.1000 1.2000 H +ATOM 2102 HD22 LEU 133 -29.745 9.939 -1.270 0.1000 1.2000 H +ATOM 2103 HD23 LEU 133 -31.013 10.708 -2.232 0.1000 1.2000 H +ATOM 2104 C LEU 133 -28.620 12.418 -4.954 0.5973 1.7000 C +ATOM 2105 O LEU 133 -28.538 13.301 -4.089 -0.5679 1.5000 O +ATOM 2106 N ALA 134 -27.858 12.367 -6.046 -0.4157 1.5500 N +ATOM 2107 H ALA 134 -27.964 11.606 -6.702 0.2719 1.3000 H +ATOM 2108 CA ALA 134 -26.842 13.390 -6.318 0.0337 1.7000 C +ATOM 2109 HA ALA 134 -26.327 13.592 -5.380 0.0823 1.2000 H +ATOM 2110 CB ALA 134 -25.778 12.857 -7.287 -0.1825 1.7000 C +ATOM 2111 HB1 ALA 134 -26.231 12.625 -8.251 0.0603 1.2000 H +ATOM 2112 HB2 ALA 134 -24.995 13.603 -7.426 0.0603 1.2000 H +ATOM 2113 HB3 ALA 134 -25.332 11.952 -6.875 0.0603 1.2000 H +ATOM 2114 C ALA 134 -27.415 14.717 -6.808 0.5973 1.7000 C +ATOM 2115 O ALA 134 -26.683 15.725 -6.802 -0.5679 1.5000 O +ATOM 2116 N LYS 135 -28.682 14.724 -7.212 -0.3479 1.5500 N +ATOM 2117 H LYS 135 -29.221 13.869 -7.178 0.2747 1.3000 H +ATOM 2118 CA LYS 135 -29.357 15.964 -7.644 -0.2400 1.7000 C +ATOM 2119 HA LYS 135 -28.640 16.619 -8.141 0.1426 1.2000 H +ATOM 2120 CB LYS 135 -30.486 15.651 -8.633 -0.0094 1.7000 C +ATOM 2121 HB2 LYS 135 -31.194 14.962 -8.170 0.0362 1.2000 H +ATOM 2122 HB3 LYS 135 -31.010 16.576 -8.880 0.0362 1.2000 H +ATOM 2123 CG LYS 135 -29.953 15.050 -9.901 0.0187 1.7000 C +ATOM 2124 HG2 LYS 135 -29.300 15.766 -10.403 0.0103 1.2000 H +ATOM 2125 HG3 LYS 135 -29.377 14.156 -9.670 0.0103 1.2000 H +ATOM 2126 CD LYS 135 -31.092 14.664 -10.827 -0.0479 1.7000 C +ATOM 2127 HD2 LYS 135 -31.827 14.077 -10.273 0.0621 1.2000 H +ATOM 2128 HD3 LYS 135 -31.570 15.569 -11.205 0.0621 1.2000 H +ATOM 2129 CE LYS 135 -30.583 13.829 -11.985 -0.0143 1.7000 C +ATOM 2130 HE2 LYS 135 -29.821 14.391 -12.528 0.1135 1.2000 H +ATOM 2131 HE3 LYS 135 -30.141 12.911 -11.598 0.1135 1.2000 H +ATOM 2132 NZ LYS 135 -31.721 13.512 -12.899 -0.3854 1.5500 N +ATOM 2133 HZ1 LYS 135 -31.403 12.965 -13.688 0.3400 1.3000 H +ATOM 2134 HZ2 LYS 135 -32.422 12.992 -12.390 0.3400 1.3000 H +ATOM 2135 HZ3 LYS 135 -32.128 14.375 -13.234 0.3400 1.3000 H +ATOM 2136 C LYS 135 -29.892 16.692 -6.413 0.7341 1.7000 C +ATOM 2137 O LYS 135 -31.094 16.791 -6.200 -0.5894 1.5000 O +ATOM 2138 N SER 136 -28.983 17.137 -5.562 -0.4157 1.5500 N +ATOM 2139 H SER 136 -27.997 17.038 -5.762 0.2719 1.3000 H +ATOM 2140 CA SER 136 -29.398 17.617 -4.240 -0.0249 1.7000 C +ATOM 2141 HA SER 136 -30.381 18.086 -4.303 0.0843 1.2000 H +ATOM 2142 CB SER 136 -29.473 16.447 -3.221 0.2117 1.7000 C +ATOM 2143 HB2 SER 136 -29.796 16.832 -2.253 0.0352 1.2000 H +ATOM 2144 HB3 SER 136 -30.199 15.709 -3.562 0.0352 1.2000 H +ATOM 2145 OG SER 136 -28.198 15.820 -3.071 -0.6546 1.5000 O +ATOM 2146 HG SER 136 -28.155 15.074 -3.679 0.4275 1.2000 H +ATOM 2147 C SER 136 -28.431 18.644 -3.693 0.5973 1.7000 C +ATOM 2148 O SER 136 -27.234 18.603 -3.997 -0.5679 1.5000 O +ATOM 2149 N ARG 137 -28.938 19.540 -2.848 -0.3479 1.5500 N +ATOM 2150 H ARG 137 -29.926 19.548 -2.641 0.2747 1.3000 H +ATOM 2151 CA ARG 137 -28.049 20.428 -2.117 -0.2637 1.7000 C +ATOM 2152 HA ARG 137 -27.484 21.025 -2.835 0.1560 1.2000 H +ATOM 2153 CB ARG 137 -28.845 21.374 -1.213 -0.0007 1.7000 C +ATOM 2154 HB2 ARG 137 -29.509 21.984 -1.827 0.0327 1.2000 H +ATOM 2155 HB3 ARG 137 -29.445 20.796 -0.509 0.0327 1.2000 H +ATOM 2156 CG ARG 137 -27.875 22.305 -0.421 0.0390 1.7000 C +ATOM 2157 HG2 ARG 137 -27.219 21.701 0.202 0.0285 1.2000 H +ATOM 2158 HG3 ARG 137 -27.272 22.863 -1.139 0.0285 1.2000 H +ATOM 2159 CD ARG 137 -28.577 23.288 0.493 0.0486 1.7000 C +ATOM 2160 HD2 ARG 137 -29.299 23.858 -0.092 0.0687 1.2000 H +ATOM 2161 HD3 ARG 137 -29.116 22.748 1.273 0.0687 1.2000 H +ATOM 2162 NE ARG 137 -27.616 24.228 1.089 -0.5295 1.5500 N +ATOM 2163 HE ARG 137 -27.524 25.134 0.654 0.3456 1.3000 H +ATOM 2164 CZ ARG 137 -26.854 23.961 2.152 0.8076 1.7000 C +ATOM 2165 NH1 ARG 137 -26.918 22.792 2.767 -0.8627 1.5500 N +ATOM 2166 HH11 ARG 137 -27.545 22.076 2.440 0.4478 1.3000 H +ATOM 2167 HH12 ARG 137 -26.321 22.620 3.568 0.4478 1.3000 H +ATOM 2168 NH2 ARG 137 -26.012 24.888 2.598 -0.8627 1.5500 N +ATOM 2169 HH21 ARG 137 -25.957 25.794 2.161 0.4478 1.3000 H +ATOM 2170 HH22 ARG 137 -25.464 24.698 3.430 0.4478 1.3000 H +ATOM 2171 C ARG 137 -27.063 19.615 -1.295 0.7341 1.7000 C +ATOM 2172 O ARG 137 -25.864 19.949 -1.214 -0.5894 1.5000 O +ATOM 2173 N TRP 138 -27.546 18.518 -0.699 -0.4157 1.5500 N +ATOM 2174 H TRP 138 -28.516 18.263 -0.808 0.2719 1.3000 H +ATOM 2175 CA TRP 138 -26.677 17.644 0.066 -0.0275 1.7000 C +ATOM 2176 HA TRP 138 -26.392 18.133 0.999 0.1123 1.2000 H +ATOM 2177 CB TRP 138 -27.483 16.384 0.378 -0.0050 1.7000 C +ATOM 2178 HB2 TRP 138 -28.298 16.657 1.050 0.0339 1.2000 H +ATOM 2179 HB3 TRP 138 -27.940 16.011 -0.535 0.0339 1.2000 H +ATOM 2180 CG TRP 138 -26.731 15.268 1.009 -0.1415 1.7000 C +ATOM 2181 CD1 TRP 138 -25.990 15.323 2.173 -0.1638 1.7000 C +ATOM 2182 HD1 TRP 138 -25.830 16.209 2.772 0.2062 1.2000 H +ATOM 2183 NE1 TRP 138 -25.507 14.056 2.476 -0.3418 1.5500 N +ATOM 2184 HE1 TRP 138 -24.962 13.838 3.300 0.3412 1.3000 H +ATOM 2185 CE2 TRP 138 -25.948 13.175 1.525 0.1380 1.7000 C +ATOM 2186 CZ2 TRP 138 -25.725 11.818 1.417 -0.2601 1.7000 C +ATOM 2187 HZ2 TRP 138 -25.142 11.291 2.157 0.1572 1.2000 H +ATOM 2188 CH2 TRP 138 -26.285 11.161 0.352 -0.1134 1.7000 C +ATOM 2189 HH2 TRP 138 -26.135 10.098 0.245 0.1417 1.2000 H +ATOM 2190 CZ3 TRP 138 -27.070 11.848 -0.605 -0.1972 1.7000 C +ATOM 2191 HZ3 TRP 138 -27.493 11.304 -1.429 0.1447 1.2000 H +ATOM 2192 CE3 TRP 138 -27.284 13.226 -0.502 -0.2387 1.7000 C +ATOM 2193 HE3 TRP 138 -27.894 13.742 -1.228 0.1700 1.2000 H +ATOM 2194 CD2 TRP 138 -26.715 13.908 0.579 0.1243 1.7000 C +ATOM 2195 C TRP 138 -25.415 17.267 -0.702 0.5973 1.7000 C +ATOM 2196 O TRP 138 -24.284 17.414 -0.198 -0.5679 1.5000 O +ATOM 2197 N TYR 139 -25.577 16.762 -1.909 -0.4157 1.5500 N +ATOM 2198 H TYR 139 -26.502 16.648 -2.299 0.2719 1.3000 H +ATOM 2199 CA TYR 139 -24.434 16.322 -2.678 -0.0014 1.7000 C +ATOM 2200 HA TYR 139 -23.849 15.622 -2.088 0.0876 1.2000 H +ATOM 2201 CB TYR 139 -24.927 15.615 -3.939 -0.0152 1.7000 C +ATOM 2202 HB2 TYR 139 -25.487 14.732 -3.628 0.0295 1.2000 H +ATOM 2203 HB3 TYR 139 -25.630 16.274 -4.449 0.0295 1.2000 H +ATOM 2204 CG TYR 139 -23.877 15.191 -4.921 -0.0011 1.7000 C +ATOM 2205 CD1 TYR 139 -23.263 13.954 -4.821 -0.1906 1.7000 C +ATOM 2206 HD1 TYR 139 -23.537 13.283 -4.021 0.1699 1.2000 H +ATOM 2207 CE1 TYR 139 -22.324 13.556 -5.766 -0.2341 1.7000 C +ATOM 2208 HE1 TYR 139 -21.855 12.590 -5.685 0.1656 1.2000 H +ATOM 2209 CZ TYR 139 -22.015 14.401 -6.810 0.3226 1.7000 C +ATOM 2210 OH TYR 139 -21.074 14.023 -7.753 -0.5579 1.5000 O +ATOM 2211 HH TYR 139 -20.932 13.075 -7.764 0.3992 1.2000 H +ATOM 2212 CE2 TYR 139 -22.622 15.633 -6.928 -0.2341 1.7000 C +ATOM 2213 HE2 TYR 139 -22.389 16.284 -7.758 0.1656 1.2000 H +ATOM 2214 CD2 TYR 139 -23.552 16.016 -5.984 -0.1906 1.7000 C +ATOM 2215 HD2 TYR 139 -24.027 16.983 -6.078 0.1699 1.2000 H +ATOM 2216 C TYR 139 -23.543 17.516 -3.033 0.5973 1.7000 C +ATOM 2217 O TYR 139 -22.301 17.430 -2.949 -0.5679 1.5000 O +ATOM 2218 N ASN 140 -24.155 18.629 -3.443 -0.4157 1.5500 N +ATOM 2219 H ASN 140 -25.162 18.678 -3.525 0.2719 1.3000 H +ATOM 2220 CA ASN 140 -23.337 19.743 -3.864 0.0143 1.7000 C +ATOM 2221 HA ASN 140 -22.597 19.374 -4.577 0.1048 1.2000 H +ATOM 2222 CB ASN 140 -24.197 20.783 -4.584 -0.2041 1.7000 C +ATOM 2223 HB2 ASN 140 -25.095 20.991 -4.000 0.0797 1.2000 H +ATOM 2224 HB3 ASN 140 -23.633 21.713 -4.675 0.0797 1.2000 H +ATOM 2225 CG ASN 140 -24.582 20.323 -5.965 0.7130 1.7000 C +ATOM 2226 OD1 ASN 140 -25.704 19.864 -6.227 -0.5931 1.5000 O +ATOM 2227 ND2 ASN 140 -23.619 20.399 -6.873 -0.9191 1.5500 N +ATOM 2228 HD21 ASN 140 -22.719 20.781 -6.627 0.4196 1.3000 H +ATOM 2229 HD22 ASN 140 -23.803 20.075 -7.810 0.4196 1.3000 H +ATOM 2230 C ASN 140 -22.553 20.393 -2.715 0.5973 1.7000 C +ATOM 2231 O ASN 140 -21.408 20.857 -2.909 -0.5679 1.5000 O +ATOM 2232 N GLN 141 -23.125 20.394 -1.513 -0.4157 1.5500 N +ATOM 2233 H GLN 141 -24.038 19.983 -1.380 0.2719 1.3000 H +ATOM 2234 CA GLN 141 -22.451 21.036 -0.385 -0.0031 1.7000 C +ATOM 2235 HA GLN 141 -21.894 21.899 -0.751 0.0850 1.2000 H +ATOM 2236 CB GLN 141 -23.466 21.554 0.630 -0.0036 1.7000 C +ATOM 2237 HB2 GLN 141 -24.049 20.711 1.005 0.0171 1.2000 H +ATOM 2238 HB3 GLN 141 -22.935 21.988 1.479 0.0171 1.2000 H +ATOM 2239 CG GLN 141 -24.430 22.587 0.061 -0.0645 1.7000 C +ATOM 2240 HG2 GLN 141 -25.013 22.159 -0.746 0.0352 1.2000 H +ATOM 2241 HG3 GLN 141 -25.093 22.865 0.858 0.0352 1.2000 H +ATOM 2242 CD GLN 141 -23.749 23.853 -0.470 0.6951 1.7000 C +ATOM 2243 OE1 GLN 141 -23.989 24.249 -1.622 -0.6086 1.5000 O +ATOM 2244 NE2 GLN 141 -22.852 24.429 0.334 -0.9407 1.5500 N +ATOM 2245 HE21 GLN 141 -22.659 24.037 1.244 0.4251 1.3000 H +ATOM 2246 HE22 GLN 141 -22.364 25.253 0.017 0.4251 1.3000 H +ATOM 2247 C GLN 141 -21.447 20.121 0.309 0.5973 1.7000 C +ATOM 2248 O GLN 141 -20.430 20.594 0.840 -0.5679 1.5000 O +ATOM 2249 N THR 142 -21.726 18.818 0.355 -0.4157 1.5500 N +ATOM 2250 H THR 142 -22.580 18.463 -0.052 0.2719 1.3000 H +ATOM 2251 CA THR 142 -20.785 17.865 0.967 -0.0389 1.7000 C +ATOM 2252 HA THR 142 -19.811 18.332 1.110 0.1007 1.2000 H +ATOM 2253 CB THR 142 -21.227 17.328 2.383 0.3654 1.7000 C +ATOM 2254 HB THR 142 -20.541 16.541 2.699 0.0043 1.2000 H +ATOM 2255 CG2 THR 142 -21.222 18.433 3.434 -0.2438 1.7000 C +ATOM 2256 HG21 THR 142 -21.477 18.017 4.409 0.0642 1.2000 H +ATOM 2257 HG22 THR 142 -20.229 18.878 3.492 0.0642 1.2000 H +ATOM 2258 HG23 THR 142 -21.944 19.207 3.175 0.0642 1.2000 H +ATOM 2259 OG1 THR 142 -22.561 16.799 2.313 -0.6761 1.5000 O +ATOM 2260 HG1 THR 142 -22.604 16.183 1.576 0.4102 1.2000 H +ATOM 2261 C THR 142 -20.578 16.714 -0.012 0.5973 1.7000 C +ATOM 2262 O THR 142 -21.028 15.571 0.217 -0.5679 1.5000 O +ATOM 2263 N PRO 143 -19.872 16.974 -1.111 -0.2548 1.5500 N +ATOM 2264 CD PRO 143 -19.353 18.273 -1.585 0.0192 1.7000 C +ATOM 2265 HD2 PRO 143 -18.737 18.771 -0.835 0.0391 1.2000 H +ATOM 2266 HD3 PRO 143 -20.176 18.907 -1.907 0.0391 1.2000 H +ATOM 2267 CG PRO 143 -18.526 17.864 -2.772 0.0189 1.7000 C +ATOM 2268 HG2 PRO 143 -17.538 17.550 -2.432 0.0213 1.2000 H +ATOM 2269 HG3 PRO 143 -18.427 18.683 -3.485 0.0213 1.2000 H +ATOM 2270 CB PRO 143 -19.241 16.691 -3.383 -0.0070 1.7000 C +ATOM 2271 HB2 PRO 143 -18.557 16.060 -3.952 0.0253 1.2000 H +ATOM 2272 HB3 PRO 143 -20.034 17.050 -4.038 0.0253 1.2000 H +ATOM 2273 CA PRO 143 -19.845 15.956 -2.169 -0.0266 1.7000 C +ATOM 2274 HA PRO 143 -20.852 15.618 -2.411 0.0641 1.2000 H +ATOM 2275 C PRO 143 -19.020 14.737 -1.810 0.5896 1.7000 C +ATOM 2276 O PRO 143 -19.393 13.630 -2.197 -0.5748 1.5000 O +ATOM 2277 N ASN 144 -17.909 14.884 -1.102 -0.4157 1.5500 N +ATOM 2278 H ASN 144 -17.581 15.791 -0.803 0.2719 1.3000 H +ATOM 2279 CA ASN 144 -17.131 13.674 -0.820 0.0143 1.7000 C +ATOM 2280 HA ASN 144 -16.961 13.140 -1.756 0.1048 1.2000 H +ATOM 2281 CB ASN 144 -15.769 14.016 -0.225 -0.2041 1.7000 C +ATOM 2282 HB2 ASN 144 -15.891 14.711 0.607 0.0797 1.2000 H +ATOM 2283 HB3 ASN 144 -15.307 13.105 0.157 0.0797 1.2000 H +ATOM 2284 CG ASN 144 -14.825 14.617 -1.265 0.7130 1.7000 C +ATOM 2285 OD1 ASN 144 -15.135 14.642 -2.454 -0.5931 1.5000 O +ATOM 2286 ND2 ASN 144 -13.655 15.026 -0.826 -0.9191 1.5500 N +ATOM 2287 HD21 ASN 144 -12.987 15.409 -1.479 0.4196 1.3000 H +ATOM 2288 HD22 ASN 144 -13.432 14.967 0.156 0.4196 1.3000 H +ATOM 2289 C ASN 144 -17.890 12.709 0.096 0.5973 1.7000 C +ATOM 2290 O ASN 144 -17.883 11.497 -0.147 -0.5679 1.5000 O +ATOM 2291 N ARG 145 -18.547 13.262 1.107 -0.3479 1.5500 N +ATOM 2292 H ARG 145 -18.529 14.261 1.253 0.2747 1.3000 H +ATOM 2293 CA ARG 145 -19.332 12.416 2.001 -0.2637 1.7000 C +ATOM 2294 HA ARG 145 -18.717 11.574 2.324 0.1560 1.2000 H +ATOM 2295 CB ARG 145 -19.782 13.184 3.224 -0.0007 1.7000 C +ATOM 2296 HB2 ARG 145 -18.927 13.677 3.689 0.0327 1.2000 H +ATOM 2297 HB3 ARG 145 -20.493 13.953 2.911 0.0327 1.2000 H +ATOM 2298 CG ARG 145 -20.403 12.213 4.231 0.0390 1.7000 C +ATOM 2299 HG2 ARG 145 -20.812 11.315 3.773 0.0285 1.2000 H +ATOM 2300 HG3 ARG 145 -19.636 11.913 4.945 0.0285 1.2000 H +ATOM 2301 CD ARG 145 -21.443 12.887 4.893 0.0486 1.7000 C +ATOM 2302 HD2 ARG 145 -21.062 13.850 5.228 0.0687 1.2000 H +ATOM 2303 HD3 ARG 145 -22.227 13.094 4.164 0.0687 1.2000 H +ATOM 2304 NE ARG 145 -22.050 12.106 5.963 -0.5295 1.5500 N +ATOM 2305 HE ARG 145 -22.456 11.206 5.750 0.3456 1.3000 H +ATOM 2306 CZ ARG 145 -22.159 12.591 7.180 0.8076 1.7000 C +ATOM 2307 NH1 ARG 145 -21.663 13.800 7.487 -0.8627 1.5500 N +ATOM 2308 HH11 ARG 145 -21.147 14.330 6.807 0.4478 1.3000 H +ATOM 2309 HH12 ARG 145 -21.776 14.152 8.431 0.4478 1.3000 H +ATOM 2310 NH2 ARG 145 -22.815 11.902 8.093 -0.8627 1.5500 N +ATOM 2311 HH21 ARG 145 -23.233 11.014 7.855 0.4478 1.3000 H +ATOM 2312 HH22 ARG 145 -22.890 12.275 9.032 0.4478 1.3000 H +ATOM 2313 C ARG 145 -20.550 11.870 1.267 0.7341 1.7000 C +ATOM 2314 O ARG 145 -20.859 10.672 1.394 -0.5894 1.5000 O +ATOM 2315 N ALA 146 -21.255 12.720 0.516 -0.4157 1.5500 N +ATOM 2316 H ALA 146 -20.990 13.691 0.439 0.2719 1.3000 H +ATOM 2317 CA ALA 146 -22.425 12.229 -0.207 0.0337 1.7000 C +ATOM 2318 HA ALA 146 -23.113 11.796 0.519 0.0823 1.2000 H +ATOM 2319 CB ALA 146 -23.183 13.373 -0.950 -0.1825 1.7000 C +ATOM 2320 HB1 ALA 146 -24.064 12.966 -1.447 0.0603 1.2000 H +ATOM 2321 HB2 ALA 146 -23.501 14.130 -0.232 0.0603 1.2000 H +ATOM 2322 HB3 ALA 146 -22.525 13.828 -1.691 0.0603 1.2000 H +ATOM 2323 C ALA 146 -22.034 11.151 -1.179 0.5973 1.7000 C +ATOM 2324 O ALA 146 -22.753 10.145 -1.305 -0.5679 1.5000 O +ATOM 2325 N LYS 147 -20.906 11.316 -1.877 -0.3479 1.5500 N +ATOM 2326 H LYS 147 -20.341 12.142 -1.750 0.2747 1.3000 H +ATOM 2327 CA LYS 147 -20.464 10.280 -2.808 -0.2400 1.7000 C +ATOM 2328 HA LYS 147 -21.250 10.120 -3.547 0.1426 1.2000 H +ATOM 2329 CB LYS 147 -19.182 10.692 -3.556 -0.0094 1.7000 C +ATOM 2330 HB2 LYS 147 -18.460 11.066 -2.828 0.0362 1.2000 H +ATOM 2331 HB3 LYS 147 -18.751 9.803 -4.019 0.0362 1.2000 H +ATOM 2332 CG LYS 147 -19.384 11.732 -4.658 0.0187 1.7000 C +ATOM 2333 HG2 LYS 147 -19.960 11.278 -5.465 0.0103 1.2000 H +ATOM 2334 HG3 LYS 147 -19.938 12.589 -4.286 0.0103 1.2000 H +ATOM 2335 CD LYS 147 -18.021 12.187 -5.217 -0.0479 1.7000 C +ATOM 2336 HD2 LYS 147 -17.389 12.513 -4.389 0.0621 1.2000 H +ATOM 2337 HD3 LYS 147 -17.540 11.346 -5.719 0.0621 1.2000 H +ATOM 2338 CE LYS 147 -18.176 13.351 -6.194 -0.0143 1.7000 C +ATOM 2339 HE2 LYS 147 -18.803 13.033 -7.027 0.1135 1.2000 H +ATOM 2340 HE3 LYS 147 -18.652 14.194 -5.691 0.1135 1.2000 H +ATOM 2341 NZ LYS 147 -16.853 13.747 -6.698 -0.3854 1.5500 N +ATOM 2342 HZ1 LYS 147 -16.384 12.943 -7.095 0.3400 1.3000 H +ATOM 2343 HZ2 LYS 147 -16.961 14.452 -7.418 0.3400 1.3000 H +ATOM 2344 HZ3 LYS 147 -16.294 14.123 -5.941 0.3400 1.3000 H +ATOM 2345 C LYS 147 -20.243 8.953 -2.086 0.7341 1.7000 C +ATOM 2346 O LYS 147 -20.573 7.892 -2.638 -0.5894 1.5000 O +ATOM 2347 N ARG 148 -19.696 8.983 -0.867 -0.3479 1.5500 N +ATOM 2348 H ARG 148 -19.435 9.858 -0.433 0.2747 1.3000 H +ATOM 2349 CA ARG 148 -19.492 7.712 -0.135 -0.2637 1.7000 C +ATOM 2350 HA ARG 148 -18.956 7.025 -0.788 0.1560 1.2000 H +ATOM 2351 CB ARG 148 -18.668 7.894 1.137 -0.0007 1.7000 C +ATOM 2352 HB2 ARG 148 -19.128 8.648 1.776 0.0327 1.2000 H +ATOM 2353 HB3 ARG 148 -18.680 6.944 1.668 0.0327 1.2000 H +ATOM 2354 CG ARG 148 -17.210 8.252 0.888 0.0390 1.7000 C +ATOM 2355 HG2 ARG 148 -16.782 7.561 0.166 0.0285 1.2000 H +ATOM 2356 HG3 ARG 148 -17.125 9.254 0.480 0.0285 1.2000 H +ATOM 2357 CD ARG 148 -16.392 8.145 2.189 0.0486 1.7000 C +ATOM 2358 HD2 ARG 148 -16.590 7.182 2.661 0.0687 1.2000 H +ATOM 2359 HD3 ARG 148 -15.329 8.166 1.945 0.0687 1.2000 H +ATOM 2360 NE ARG 148 -16.709 9.216 3.140 -0.5295 1.5500 N +ATOM 2361 HE ARG 148 -17.378 9.009 3.870 0.3456 1.3000 H +ATOM 2362 CZ ARG 148 -16.125 10.415 3.148 0.8076 1.7000 C +ATOM 2363 NH1 ARG 148 -15.204 10.730 2.213 -0.8627 1.5500 N +ATOM 2364 HH11 ARG 148 -14.740 11.622 2.249 0.4478 1.3000 H +ATOM 2365 HH12 ARG 148 -14.897 10.021 1.565 0.4478 1.3000 H +ATOM 2366 NH2 ARG 148 -16.485 11.306 4.073 -0.8627 1.5500 N +ATOM 2367 HH21 ARG 148 -17.147 11.022 4.784 0.4478 1.3000 H +ATOM 2368 HH22 ARG 148 -16.017 12.195 4.141 0.4478 1.3000 H +ATOM 2369 C ARG 148 -20.806 7.056 0.224 0.7341 1.7000 C +ATOM 2370 O ARG 148 -20.948 5.847 0.094 -0.5894 1.5000 O +ATOM 2371 N VAL 149 -21.741 7.863 0.693 -0.4157 1.5500 N +ATOM 2372 H VAL 149 -21.549 8.848 0.808 0.2719 1.3000 H +ATOM 2373 CA VAL 149 -23.035 7.332 1.118 -0.0875 1.7000 C +ATOM 2374 HA VAL 149 -22.885 6.499 1.807 0.0969 1.2000 H +ATOM 2375 CB VAL 149 -23.831 8.425 1.817 0.2985 1.7000 C +ATOM 2376 HB VAL 149 -23.863 9.315 1.188 -0.0297 1.2000 H +ATOM 2377 CG1 VAL 149 -25.294 7.952 2.088 -0.3192 1.7000 C +ATOM 2378 HG11 VAL 149 -25.813 8.723 2.655 0.0791 1.2000 H +ATOM 2379 HG12 VAL 149 -25.839 7.790 1.159 0.0791 1.2000 H +ATOM 2380 HG13 VAL 149 -25.283 7.036 2.678 0.0791 1.2000 H +ATOM 2381 CG2 VAL 149 -23.123 8.772 3.136 -0.3192 1.7000 C +ATOM 2382 HG21 VAL 149 -23.660 9.576 3.640 0.0791 1.2000 H +ATOM 2383 HG22 VAL 149 -23.103 7.899 3.789 0.0791 1.2000 H +ATOM 2384 HG23 VAL 149 -22.100 9.100 2.965 0.0791 1.2000 H +ATOM 2385 C VAL 149 -23.768 6.817 -0.130 0.5973 1.7000 C +ATOM 2386 O VAL 149 -24.334 5.718 -0.111 -0.5679 1.5000 O +ATOM 2387 N ILE 150 -23.719 7.571 -1.224 -0.4157 1.5500 N +ATOM 2388 H ILE 150 -23.225 8.447 -1.215 0.2719 1.3000 H +ATOM 2389 CA ILE 150 -24.377 7.134 -2.461 -0.0597 1.7000 C +ATOM 2390 HA ILE 150 -25.419 6.912 -2.223 0.0869 1.2000 H +ATOM 2391 CB ILE 150 -24.378 8.264 -3.529 0.1303 1.7000 C +ATOM 2392 HB ILE 150 -23.358 8.629 -3.656 0.0187 1.2000 H +ATOM 2393 CG2 ILE 150 -24.881 7.738 -4.887 -0.3204 1.7000 C +ATOM 2394 HG21 ILE 150 -24.978 8.551 -5.605 0.0882 1.2000 H +ATOM 2395 HG22 ILE 150 -24.176 7.022 -5.309 0.0882 1.2000 H +ATOM 2396 HG23 ILE 150 -25.849 7.258 -4.750 0.0882 1.2000 H +ATOM 2397 CG1 ILE 150 -25.263 9.405 -3.041 -0.0430 1.7000 C +ATOM 2398 HG12 ILE 150 -26.301 9.074 -3.039 0.0236 1.2000 H +ATOM 2399 HG13 ILE 150 -25.023 9.674 -2.017 0.0236 1.2000 H +ATOM 2400 CD1 ILE 150 -25.158 10.684 -3.904 -0.0660 1.7000 C +ATOM 2401 HD11 ILE 150 -25.686 11.495 -3.402 0.0186 1.2000 H +ATOM 2402 HD12 ILE 150 -24.112 10.966 -4.028 0.0186 1.2000 H +ATOM 2403 HD13 ILE 150 -25.620 10.531 -4.878 0.0186 1.2000 H +ATOM 2404 C ILE 150 -23.768 5.855 -3.009 0.5973 1.7000 C +ATOM 2405 O ILE 150 -24.495 4.967 -3.473 -0.5679 1.5000 O +ATOM 2406 N THR 151 -22.440 5.730 -2.966 -0.4157 1.5500 N +ATOM 2407 H THR 151 -21.860 6.474 -2.605 0.2719 1.3000 H +ATOM 2408 CA THR 151 -21.811 4.494 -3.455 -0.0389 1.7000 C +ATOM 2409 HA THR 151 -22.113 4.318 -4.488 0.1007 1.2000 H +ATOM 2410 CB THR 151 -20.294 4.607 -3.395 0.3654 1.7000 C +ATOM 2411 HB THR 151 -19.987 5.006 -2.428 0.0043 1.2000 H +ATOM 2412 CG2 THR 151 -19.604 3.247 -3.643 -0.2438 1.7000 C +ATOM 2413 HG21 THR 151 -18.534 3.397 -3.788 0.0642 1.2000 H +ATOM 2414 HG22 THR 151 -19.738 2.589 -2.784 0.0642 1.2000 H +ATOM 2415 HG23 THR 151 -20.019 2.773 -4.533 0.0642 1.2000 H +ATOM 2416 OG1 THR 151 -19.906 5.508 -4.437 -0.6761 1.5000 O +ATOM 2417 HG1 THR 151 -18.977 5.721 -4.318 0.4102 1.2000 H +ATOM 2418 C THR 151 -22.277 3.321 -2.611 0.5973 1.7000 C +ATOM 2419 O THR 151 -22.444 2.198 -3.119 -0.5679 1.5000 O +ATOM 2420 N THR 152 -22.481 3.559 -1.325 -0.4157 1.5500 N +ATOM 2421 H THR 152 -22.333 4.487 -0.953 0.2719 1.3000 H +ATOM 2422 CA THR 152 -22.964 2.522 -0.427 -0.0389 1.7000 C +ATOM 2423 HA THR 152 -22.314 1.653 -0.540 0.1007 1.2000 H +ATOM 2424 CB THR 152 -22.891 2.970 1.054 0.3654 1.7000 C +ATOM 2425 HB THR 152 -23.612 3.762 1.245 0.0043 1.2000 H +ATOM 2426 CG2 THR 152 -23.179 1.809 1.964 -0.2438 1.7000 C +ATOM 2427 HG21 THR 152 -23.051 2.119 3.002 0.0642 1.2000 H +ATOM 2428 HG22 THR 152 -24.204 1.464 1.832 0.0642 1.2000 H +ATOM 2429 HG23 THR 152 -22.490 0.992 1.755 0.0642 1.2000 H +ATOM 2430 OG1 THR 152 -21.567 3.469 1.319 -0.6761 1.5000 O +ATOM 2431 HG1 THR 152 -21.430 4.275 0.811 0.4102 1.2000 H +ATOM 2432 C THR 152 -24.386 2.097 -0.814 0.5973 1.7000 C +ATOM 2433 O THR 152 -24.679 0.889 -0.849 -0.5679 1.5000 O +ATOM 2434 N PHE 153 -25.264 3.061 -1.106 -0.4157 1.5500 N +ATOM 2435 H PHE 153 -25.001 4.035 -1.048 0.2719 1.3000 H +ATOM 2436 CA PHE 153 -26.583 2.701 -1.657 -0.0024 1.7000 C +ATOM 2437 HA PHE 153 -27.075 2.008 -0.977 0.0978 1.2000 H +ATOM 2438 CB PHE 153 -27.466 3.956 -1.817 -0.0343 1.7000 C +ATOM 2439 HB2 PHE 153 -26.879 4.758 -2.266 0.0295 1.2000 H +ATOM 2440 HB3 PHE 153 -28.272 3.725 -2.514 0.0295 1.2000 H +ATOM 2441 CG PHE 153 -28.119 4.443 -0.554 0.0118 1.7000 C +ATOM 2442 CD1 PHE 153 -28.957 3.598 0.192 -0.1256 1.7000 C +ATOM 2443 HD1 PHE 153 -29.105 2.573 -0.115 0.1330 1.2000 H +ATOM 2444 CE1 PHE 153 -29.633 4.080 1.317 -0.1704 1.7000 C +ATOM 2445 HE1 PHE 153 -30.289 3.424 1.870 0.1430 1.2000 H +ATOM 2446 CZ PHE 153 -29.471 5.388 1.729 -0.1072 1.7000 C +ATOM 2447 HZ PHE 153 -30.003 5.755 2.589 0.1297 1.2000 H +ATOM 2448 CE2 PHE 153 -28.647 6.258 0.992 -0.1704 1.7000 C +ATOM 2449 HE2 PHE 153 -28.497 7.275 1.299 0.1430 1.2000 H +ATOM 2450 CD2 PHE 153 -27.987 5.768 -0.153 -0.1256 1.7000 C +ATOM 2451 HD2 PHE 153 -27.350 6.437 -0.714 0.1330 1.2000 H +ATOM 2452 C PHE 153 -26.493 2.029 -3.022 0.5973 1.7000 C +ATOM 2453 O PHE 153 -27.307 1.136 -3.343 -0.5679 1.5000 O +ATOM 2454 N ARG 154 -25.589 2.474 -3.884 -0.3479 1.5500 N +ATOM 2455 H ARG 154 -24.943 3.204 -3.622 0.2747 1.3000 H +ATOM 2456 CA ARG 154 -25.541 1.918 -5.234 -0.2637 1.7000 C +ATOM 2457 HA ARG 154 -26.533 1.996 -5.675 0.1560 1.2000 H +ATOM 2458 CB ARG 154 -24.582 2.714 -6.116 -0.0007 1.7000 C +ATOM 2459 HB2 ARG 154 -24.912 3.752 -6.143 0.0327 1.2000 H +ATOM 2460 HB3 ARG 154 -23.587 2.688 -5.671 0.0327 1.2000 H +ATOM 2461 CG ARG 154 -24.513 2.172 -7.558 0.0390 1.7000 C +ATOM 2462 HG2 ARG 154 -24.122 1.155 -7.562 0.0285 1.2000 H +ATOM 2463 HG3 ARG 154 -25.520 2.160 -7.978 0.0285 1.2000 H +ATOM 2464 CD ARG 154 -23.628 3.039 -8.443 0.0486 1.7000 C +ATOM 2465 HD2 ARG 154 -23.661 2.654 -9.463 0.0687 1.2000 H +ATOM 2466 HD3 ARG 154 -24.044 4.047 -8.464 0.0687 1.2000 H +ATOM 2467 NE ARG 154 -22.241 3.119 -7.981 -0.5295 1.5500 N +ATOM 2468 HE ARG 154 -21.983 3.931 -7.441 0.3456 1.3000 H +ATOM 2469 CZ ARG 154 -21.308 2.205 -8.234 0.8076 1.7000 C +ATOM 2470 NH1 ARG 154 -21.612 1.116 -8.936 -0.8627 1.5500 N +ATOM 2471 HH11 ARG 154 -20.903 0.429 -9.142 0.4478 1.3000 H +ATOM 2472 HH12 ARG 154 -22.551 0.991 -9.288 0.4478 1.3000 H +ATOM 2473 NH2 ARG 154 -20.072 2.380 -7.778 -0.8627 1.5500 N +ATOM 2474 HH21 ARG 154 -19.368 1.679 -7.950 0.4478 1.3000 H +ATOM 2475 HH22 ARG 154 -19.843 3.209 -7.251 0.4478 1.3000 H +ATOM 2476 C ARG 154 -25.117 0.465 -5.205 0.7341 1.7000 C +ATOM 2477 O ARG 154 -25.692 -0.367 -5.921 -0.5894 1.5000 O +ATOM 2478 N THR 155 -24.121 0.153 -4.369 -0.4157 1.5500 N +ATOM 2479 H THR 155 -23.717 0.875 -3.790 0.2719 1.3000 H +ATOM 2480 CA THR 155 -23.432 -1.153 -4.434 -0.0389 1.7000 C +ATOM 2481 HA THR 155 -23.669 -1.636 -5.383 0.1007 1.2000 H +ATOM 2482 CB THR 155 -21.903 -1.007 -4.377 0.3654 1.7000 C +ATOM 2483 HB THR 155 -21.445 -1.987 -4.515 0.0043 1.2000 H +ATOM 2484 CG2 THR 155 -21.403 -0.065 -5.493 -0.2438 1.7000 C +ATOM 2485 HG21 THR 155 -20.313 -0.052 -5.483 0.0642 1.2000 H +ATOM 2486 HG22 THR 155 -21.737 -0.444 -6.459 0.0642 1.2000 H +ATOM 2487 HG23 THR 155 -21.771 0.950 -5.355 0.0642 1.2000 H +ATOM 2488 OG1 THR 155 -21.508 -0.480 -3.087 -0.6761 1.5000 O +ATOM 2489 HG1 THR 155 -21.793 0.437 -3.030 0.4102 1.2000 H +ATOM 2490 C THR 155 -23.810 -2.115 -3.337 0.5973 1.7000 C +ATOM 2491 O THR 155 -23.644 -3.332 -3.491 -0.5679 1.5000 O +ATOM 2492 N GLY 156 -24.254 -1.604 -2.202 -0.4157 1.5500 N +ATOM 2493 H GLY 156 -24.356 -0.606 -2.087 0.2719 1.3000 H +ATOM 2494 CA GLY 156 -24.526 -2.470 -1.084 -0.0252 1.7000 C +ATOM 2495 HA2 GLY 156 -25.049 -1.896 -0.320 0.0698 1.2000 H +ATOM 2496 HA3 GLY 156 -25.175 -3.288 -1.397 0.0698 1.2000 H +ATOM 2497 C GLY 156 -23.264 -3.047 -0.462 0.5973 1.7000 C +ATOM 2498 O GLY 156 -23.320 -4.090 0.210 -0.5679 1.5000 O +ATOM 2499 N THR 157 -22.132 -2.380 -0.705 -0.4157 1.5500 N +ATOM 2500 H THR 157 -22.156 -1.546 -1.275 0.2719 1.3000 H +ATOM 2501 CA THR 157 -20.846 -2.782 -0.157 -0.0389 1.7000 C +ATOM 2502 HA THR 157 -20.956 -3.607 0.546 0.1007 1.2000 H +ATOM 2503 CB THR 157 -19.821 -3.153 -1.229 0.3654 1.7000 C +ATOM 2504 HB THR 157 -18.957 -3.604 -0.740 0.0043 1.2000 H +ATOM 2505 CG2 THR 157 -20.396 -4.180 -2.216 -0.2438 1.7000 C +ATOM 2506 HG21 THR 157 -19.594 -4.557 -2.851 0.0642 1.2000 H +ATOM 2507 HG22 THR 157 -20.836 -5.014 -1.670 0.0642 1.2000 H +ATOM 2508 HG23 THR 157 -21.152 -3.719 -2.847 0.0642 1.2000 H +ATOM 2509 OG1 THR 157 -19.372 -1.977 -1.933 -0.6761 1.5000 O +ATOM 2510 HG1 THR 157 -18.749 -2.253 -2.613 0.4102 1.2000 H +ATOM 2511 C THR 157 -20.249 -1.586 0.547 0.5973 1.7000 C +ATOM 2512 O THR 157 -20.737 -0.460 0.415 -0.5679 1.5000 O +ATOM 2513 N TRP 158 -19.185 -1.860 1.291 -0.4157 1.5500 N +ATOM 2514 H TRP 158 -18.845 -2.808 1.338 0.2719 1.3000 H +ATOM 2515 CA TRP 158 -18.457 -0.834 2.015 -0.0275 1.7000 C +ATOM 2516 HA TRP 158 -19.114 0.004 2.252 0.1123 1.2000 H +ATOM 2517 CB TRP 158 -17.922 -1.427 3.321 -0.0050 1.7000 C +ATOM 2518 HB2 TRP 158 -17.365 -2.340 3.108 0.0339 1.2000 H +ATOM 2519 HB3 TRP 158 -17.244 -0.723 3.804 0.0339 1.2000 H +ATOM 2520 CG TRP 158 -18.988 -1.715 4.302 -0.1415 1.7000 C +ATOM 2521 CD1 TRP 158 -19.385 -2.941 4.752 -0.1638 1.7000 C +ATOM 2522 HD1 TRP 158 -18.974 -3.885 4.423 0.2062 1.2000 H +ATOM 2523 NE1 TRP 158 -20.411 -2.802 5.670 -0.3418 1.5500 N +ATOM 2524 HE1 TRP 158 -20.883 -3.574 6.119 0.3412 1.3000 H +ATOM 2525 CE2 TRP 158 -20.656 -1.466 5.863 0.1380 1.7000 C +ATOM 2526 CZ2 TRP 158 -21.576 -0.836 6.694 -0.2601 1.7000 C +ATOM 2527 HZ2 TRP 158 -22.202 -1.401 7.368 0.1572 1.2000 H +ATOM 2528 CH2 TRP 158 -21.601 0.547 6.668 -0.1134 1.7000 C +ATOM 2529 HH2 TRP 158 -22.284 1.083 7.304 0.1417 1.2000 H +ATOM 2530 CZ3 TRP 158 -20.748 1.283 5.809 -0.1972 1.7000 C +ATOM 2531 HZ3 TRP 158 -20.793 2.358 5.802 0.1447 1.2000 H +ATOM 2532 CE3 TRP 158 -19.846 0.653 4.984 -0.2387 1.7000 C +ATOM 2533 HE3 TRP 158 -19.173 1.226 4.363 0.1700 1.2000 H +ATOM 2534 CD2 TRP 158 -19.790 -0.749 5.000 0.1243 1.7000 C +ATOM 2535 C TRP 158 -17.278 -0.297 1.203 0.5973 1.7000 C +ATOM 2536 O TRP 158 -16.365 0.316 1.770 -0.5679 1.5000 O +ATOM 2537 N ASP 159 -17.278 -0.490 -0.105 -0.5163 1.5500 N +ATOM 2538 H ASP 159 -18.037 -0.977 -0.563 0.2936 1.3000 H +ATOM 2539 CA ASP 159 -16.104 -0.102 -0.896 0.0381 1.7000 C +ATOM 2540 HA ASP 159 -15.259 -0.704 -0.562 0.0880 1.2000 H +ATOM 2541 CB ASP 159 -16.338 -0.408 -2.356 -0.0303 1.7000 C +ATOM 2542 HB2 ASP 159 -17.294 0.013 -2.672 -0.0122 1.2000 H +ATOM 2543 HB3 ASP 159 -15.549 0.061 -2.946 -0.0122 1.2000 H +ATOM 2544 CG ASP 159 -16.310 -1.907 -2.657 0.7994 1.7000 C +ATOM 2545 OD1 ASP 159 -16.052 -2.723 -1.742 -0.8014 1.5000 O +ATOM 2546 OD2 ASP 159 -16.528 -2.263 -3.831 -0.8014 1.5000 O +ATOM 2547 C ASP 159 -15.676 1.364 -0.740 0.5366 1.7000 C +ATOM 2548 O ASP 159 -14.476 1.682 -0.767 -0.5819 1.5000 O +ATOM 2549 N ALA 160 -16.637 2.271 -0.582 -0.4157 1.5500 N +ATOM 2550 H ALA 160 -17.609 1.999 -0.564 0.2719 1.3000 H +ATOM 2551 CA ALA 160 -16.275 3.688 -0.448 0.0337 1.7000 C +ATOM 2552 HA ALA 160 -15.582 3.940 -1.252 0.0823 1.2000 H +ATOM 2553 CB ALA 160 -17.517 4.586 -0.616 -0.1825 1.7000 C +ATOM 2554 HB1 ALA 160 -18.030 4.324 -1.537 0.0603 1.2000 H +ATOM 2555 HB2 ALA 160 -18.196 4.457 0.229 0.0603 1.2000 H +ATOM 2556 HB3 ALA 160 -17.199 5.621 -0.681 0.0603 1.2000 H +ATOM 2557 C ALA 160 -15.592 4.011 0.873 0.5973 1.7000 C +ATOM 2558 O ALA 160 -14.970 5.077 0.980 -0.5679 1.5000 O +ATOM 2559 N TYR 161 -15.728 3.150 1.871 -0.4157 1.5500 N +ATOM 2560 H TYR 161 -16.247 2.296 1.727 0.2719 1.3000 H +ATOM 2561 CA TYR 161 -15.154 3.402 3.197 -0.0014 1.7000 C +ATOM 2562 HA TYR 161 -14.880 4.454 3.295 0.0876 1.2000 H +ATOM 2563 CB TYR 161 -16.188 3.101 4.284 -0.0152 1.7000 C +ATOM 2564 HB2 TYR 161 -16.622 2.112 4.145 0.0295 1.2000 H +ATOM 2565 HB3 TYR 161 -15.677 3.176 5.235 0.0295 1.2000 H +ATOM 2566 CG TYR 161 -17.259 4.167 4.315 -0.0011 1.7000 C +ATOM 2567 CD1 TYR 161 -18.392 4.081 3.484 -0.1906 1.7000 C +ATOM 2568 HD1 TYR 161 -18.530 3.219 2.848 0.1699 1.2000 H +ATOM 2569 CE1 TYR 161 -19.339 5.077 3.478 -0.2341 1.7000 C +ATOM 2570 HE1 TYR 161 -20.189 5.016 2.819 0.1656 1.2000 H +ATOM 2571 CZ TYR 161 -19.186 6.181 4.308 0.3226 1.7000 C +ATOM 2572 OH TYR 161 -20.137 7.166 4.289 -0.5579 1.5000 O +ATOM 2573 HH TYR 161 -19.991 7.841 4.966 0.3992 1.2000 H +ATOM 2574 CE2 TYR 161 -18.079 6.298 5.137 -0.2341 1.7000 C +ATOM 2575 HE2 TYR 161 -17.962 7.151 5.787 0.1656 1.2000 H +ATOM 2576 CD2 TYR 161 -17.110 5.306 5.121 -0.1906 1.7000 C +ATOM 2577 HD2 TYR 161 -16.238 5.410 5.749 0.1699 1.2000 H +ATOM 2578 C TYR 161 -13.884 2.595 3.433 0.5973 1.7000 C +ATOM 2579 O TYR 161 -13.190 2.820 4.424 -0.5679 1.5000 O +ATOM 2580 N LYS 162 -13.569 1.679 2.529 -0.3479 1.5500 N +ATOM 2581 H LYS 162 -14.154 1.537 1.717 0.2747 1.3000 H +ATOM 2582 CA LYS 162 -12.418 0.805 2.748 -0.2400 1.7000 C +ATOM 2583 HA LYS 162 -12.450 0.518 3.801 0.1426 1.2000 H +ATOM 2584 CB LYS 162 -12.557 -0.499 1.969 -0.0094 1.7000 C +ATOM 2585 HB2 LYS 162 -12.910 -0.286 0.958 0.0362 1.2000 H +ATOM 2586 HB3 LYS 162 -11.576 -0.972 1.898 0.0362 1.2000 H +ATOM 2587 CG LYS 162 -13.503 -1.469 2.668 0.0187 1.7000 C +ATOM 2588 HG2 LYS 162 -13.112 -1.705 3.659 0.0103 1.2000 H +ATOM 2589 HG3 LYS 162 -14.488 -1.021 2.777 0.0103 1.2000 H +ATOM 2590 CD LYS 162 -13.608 -2.753 1.852 -0.0479 1.7000 C +ATOM 2591 HD2 LYS 162 -13.996 -2.522 0.858 0.0621 1.2000 H +ATOM 2592 HD3 LYS 162 -12.620 -3.209 1.757 0.0621 1.2000 H +ATOM 2593 CE LYS 162 -14.554 -3.724 2.552 -0.0143 1.7000 C +ATOM 2594 HE2 LYS 162 -14.169 -3.949 3.547 0.1135 1.2000 H +ATOM 2595 HE3 LYS 162 -15.538 -3.264 2.640 0.1135 1.2000 H +ATOM 2596 NZ LYS 162 -14.655 -4.961 1.765 -0.3854 1.5500 N +ATOM 2597 HZ1 LYS 162 -13.745 -5.390 1.678 0.3400 1.3000 H +ATOM 2598 HZ2 LYS 162 -15.290 -5.606 2.213 0.3400 1.3000 H +ATOM 2599 HZ3 LYS 162 -14.998 -4.742 0.838 0.3400 1.3000 H +ATOM 2600 C LYS 162 -11.038 1.456 2.596 0.7341 1.7000 C +ATOM 2601 O LYS 162 -10.153 1.203 3.408 -0.5894 1.5000 O +ATOM 2602 N ASN 163 -10.838 2.291 1.586 -0.4157 1.5500 N +ATOM 2603 H ASN 163 -11.578 2.488 0.930 0.2719 1.3000 H +ATOM 2604 CA ASN 163 -9.633 3.108 1.581 0.0143 1.7000 C +ATOM 2605 HA ASN 163 -8.751 2.476 1.696 0.1048 1.2000 H +ATOM 2606 CB ASN 163 -9.508 3.914 0.290 -0.2041 1.7000 C +ATOM 2607 HB2 ASN 163 -9.403 3.230 -0.553 0.0797 1.2000 H +ATOM 2608 HB3 ASN 163 -10.405 4.515 0.137 0.0797 1.2000 H +ATOM 2609 CG ASN 163 -8.298 4.837 0.335 0.7130 1.7000 C +ATOM 2610 OD1 ASN 163 -7.571 4.863 1.325 -0.5931 1.5000 O +ATOM 2611 ND2 ASN 163 -8.085 5.595 -0.743 -0.9191 1.5500 N +ATOM 2612 HD21 ASN 163 -7.289 6.213 -0.748 0.4196 1.3000 H +ATOM 2613 HD22 ASN 163 -8.727 5.570 -1.520 0.4196 1.3000 H +ATOM 2614 C ASN 163 -9.742 4.042 2.775 0.5973 1.7000 C +ATOM 2615 O ASN 163 -8.793 4.207 3.546 -0.5679 1.5000 O +ATOM 2616 N LEU 164 -10.938 4.615 2.910 -0.3821 1.5500 N +ATOM 2617 H LEU 164 -11.636 4.416 2.210 0.2681 1.3000 H +ATOM 2618 CA LEU 164 -11.336 5.528 3.983 -0.2847 1.7000 C +ATOM 2619 HA LEU 164 -12.215 5.123 4.480 0.1346 1.2000 H +ATOM 2620 CB LEU 164 -10.240 5.712 5.035 -0.2469 1.7000 C +ATOM 2621 HB2 LEU 164 -9.314 6.115 4.625 0.0974 1.2000 H +ATOM 2622 HB3 LEU 164 -10.578 6.589 5.590 0.0974 1.2000 H +ATOM 2623 CG LEU 164 -9.999 4.643 6.116 0.3706 1.7000 C +ATOM 2624 HG LEU 164 -8.919 4.522 6.209 -0.0374 1.2000 H +ATOM 2625 CD1 LEU 164 -10.511 5.099 7.481 -0.4163 1.7000 C +ATOM 2626 HD11 LEU 164 -11.581 5.291 7.421 0.1038 1.2000 H +ATOM 2627 HD12 LEU 164 -10.323 4.323 8.224 0.1038 1.2000 H +ATOM 2628 HD13 LEU 164 -9.998 6.012 7.786 0.1038 1.2000 H +ATOM 2629 CD2 LEU 164 -10.580 3.281 5.742 -0.4163 1.7000 C +ATOM 2630 HD21 LEU 164 -9.956 2.505 6.185 0.1038 1.2000 H +ATOM 2631 HD22 LEU 164 -11.564 3.192 6.197 0.1038 1.2000 H +ATOM 2632 HD23 LEU 164 -10.682 3.062 4.716 0.1038 1.2000 H +ATOM 2633 C LEU 164 -11.751 6.872 3.393 0.8326 1.7000 C +ATOM 2634 O LEU 164 -12.901 7.295 3.530 -0.8199 1.5000 O +ATOM 2635 OXT LEU 164 -10.928 7.582 2.819 -0.8199 1.5000 O +TER 2636 LEU 164 +END + From 828312281878a3f6bb2c72501a937a6fbd14ee7a Mon Sep 17 00:00:00 2001 From: finlayclark Date: Mon, 18 Nov 2024 21:38:57 +0000 Subject: [PATCH 14/18] Ruff formatting changes I should really add pre-commit hooks... --- a3fe/run/_utils.py | 2 +- a3fe/run/system_prep.py | 2 +- a3fe/tests/conftest.py | 7 +++++-- a3fe/tests/test_run.py | 35 +++++++++++++++++++++++++---------- 4 files changed, 32 insertions(+), 14 deletions(-) diff --git a/a3fe/run/_utils.py b/a3fe/run/_utils.py index 7c50842..b398eca 100644 --- a/a3fe/run/_utils.py +++ b/a3fe/run/_utils.py @@ -30,7 +30,7 @@ def check_has_wat_and_box(system: _BSS._SireWrappers._system.System) -> None: # def get_single_mol( system: _BSS._SireWrappers._system.System, mol_name: str -) -> BSS._SireWrappers._molecule.Molecule: # type: ignore +) -> _BSS._SireWrappers._molecule.Molecule: # type: ignore """Get a single molecule from a BSS system.""" mols = system.search(f"resname {mol_name}").molecules() if len(mols) != 1: diff --git a/a3fe/run/system_prep.py b/a3fe/run/system_prep.py index 8c3088f..5dfb1df 100644 --- a/a3fe/run/system_prep.py +++ b/a3fe/run/system_prep.py @@ -312,7 +312,7 @@ def parameterise_input( param_args = {"molecule": lig, "forcefield": cfg.forcefields["ligand"]} if "gaff" in cfg.forcefields["ligand"]: param_args["net_charge"] = lig_charge - + param_lig = _BSS.Parameters.parameterise(**param_args).getMolecule() # If bound, then parameterise the protein and waters and add to the system diff --git a/a3fe/tests/conftest.py b/a3fe/tests/conftest.py index 3502ebc..da208fc 100644 --- a/a3fe/tests/conftest.py +++ b/a3fe/tests/conftest.py @@ -98,7 +98,11 @@ def t4l_calc(): # Copy over remaining input files for file in ["run_somd.sh", "template_config.cfg"]: subprocess.run( - ["cp", os.path.join("a3fe/data/example_run_dir/input/", file), os.path.join(dirname, "input")], + [ + "cp", + os.path.join("a3fe/data/example_run_dir/input/", file), + os.path.join(dirname, "input"), + ], check=True, ) @@ -110,7 +114,6 @@ def t4l_calc(): yield calc - @pytest.fixture(scope="session") def complex_sys(): """Create a complex system object to use in tests""" diff --git a/a3fe/tests/test_run.py b/a3fe/tests/test_run.py index 8f99962..c2e19e2 100644 --- a/a3fe/tests/test_run.py +++ b/a3fe/tests/test_run.py @@ -190,10 +190,12 @@ def test_parameterisation_free(t4l_calc): leg_type = a3.LegType.FREE free_leg = a3.Leg(leg_type=leg_type, base_dir=t4l_calc.base_dir) - + try: # We need to save the config to the input directory - a3.SystemPreparationConfig(forcefields={'ligand': 'gaff2', 'protein': 'ff14SB', 'water': 'tip3p'}).save_pickle(t4l_calc.input_dir, leg_type) + a3.SystemPreparationConfig( + forcefields={"ligand": "gaff2", "protein": "ff14SB", "water": "tip3p"} + ).save_pickle(t4l_calc.input_dir, leg_type) # Parameterise benzene free_leg.parameterise_input(slurm=False) @@ -207,17 +209,23 @@ def test_parameterisation_free(t4l_calc): # Check that they have properties that only charged molecules should have expected_properties = ["charge", "LJ"] - assert all([prop in bss_lig._sire_object.property_keys() for prop in expected_properties]) + assert all( + [ + prop in bss_lig._sire_object.property_keys() + for prop in expected_properties + ] + ) # Check that the charge on the first atom is as expected - assert pytest.approx(bss_lig.getAtoms()[0].charge().value(), abs=1e-6) == -0.1300 + assert ( + pytest.approx(bss_lig.getAtoms()[0].charge().value(), abs=1e-6) == -0.1300 + ) # Always delete Leg.pkl finally: os.remove(f"{free_leg.base_dir}/Leg.pkl") - def test_parameterisation_bound(t4l_calc): """Test that the parameterisation of benzene and T4L works as expected.""" leg_type = a3.LegType.BOUND @@ -225,7 +233,9 @@ def test_parameterisation_bound(t4l_calc): try: # We need to save the config to the input directory - a3.SystemPreparationConfig(forcefields={'ligand': 'gaff2', 'protein': 'ff14SB', 'water': 'tip3p'}).save_pickle(t4l_calc.input_dir, leg_type) + a3.SystemPreparationConfig( + forcefields={"ligand": "gaff2", "protein": "ff14SB", "water": "tip3p"} + ).save_pickle(t4l_calc.input_dir, leg_type) # Parameterise benzene assert leg_type == a3.LegType.BOUND assert bound_leg.leg_type == leg_type @@ -242,10 +252,17 @@ def test_parameterisation_bound(t4l_calc): # Check that they have properties that only charged molecules should have expected_properties = ["charge", "LJ"] - assert all([prop in bss_lig._sire_object.property_keys() for prop in expected_properties]) + assert all( + [ + prop in bss_lig._sire_object.property_keys() + for prop in expected_properties + ] + ) # Check that the charge on the first atom is as expected - assert pytest.approx(bss_lig.getAtoms()[0].charge().value(), abs=1e-6) == -0.1300 + assert ( + pytest.approx(bss_lig.getAtoms()[0].charge().value(), abs=1e-6) == -0.1300 + ) # Check that the protein has +9 charge bss_prot = bss_sys[1] @@ -256,8 +273,6 @@ def test_parameterisation_bound(t4l_calc): os.remove(f"{bound_leg.base_dir}/Leg.pkl") - - class TestCalcSetup: """ Test the setup of a calculation and all sub-simulation runners. From 3a19270f8741f3aa3ad81fd6a6bdf422371901a9 Mon Sep 17 00:00:00 2001 From: finlayclark Date: Mon, 18 Nov 2024 21:45:07 +0000 Subject: [PATCH 15/18] More ruff formatting Again, need pre-commit hook. --- a3fe/run/system_prep.py | 1 - 1 file changed, 1 deletion(-) diff --git a/a3fe/run/system_prep.py b/a3fe/run/system_prep.py index 5dfb1df..3b6e6b6 100644 --- a/a3fe/run/system_prep.py +++ b/a3fe/run/system_prep.py @@ -17,7 +17,6 @@ import BioSimSpace.Sandpit.Exscientia as _BSS from pydantic import BaseModel as _BaseModel from pydantic import Field as _Field -from pydantic import field_validator as _field_validator from ..read._process_bss_systems import rename_lig as _rename_lig from ._utils import check_has_wat_and_box as _check_has_wat_and_box From 19e524e32cde058e32281d83bbc94bad219bb5ab Mon Sep 17 00:00:00 2001 From: finlayclark Date: Tue, 19 Nov 2024 09:23:14 +0000 Subject: [PATCH 16/18] Remove redundant test This warned the user if a ligand was charged, but we can now robustly handle charged ligands. --- a3fe/tests/test_system_prep_config.py | 7 ------- 1 file changed, 7 deletions(-) diff --git a/a3fe/tests/test_system_prep_config.py b/a3fe/tests/test_system_prep_config.py index 646edaa..bec1986 100644 --- a/a3fe/tests/test_system_prep_config.py +++ b/a3fe/tests/test_system_prep_config.py @@ -40,10 +40,3 @@ def test_config_tot_simtime(): config = SystemPreparationConfig() assert config.get_tot_simtime(n_runs=5, leg_type=LegType.FREE) == 26855 assert config.get_tot_simtime(n_runs=5, leg_type=LegType.BOUND) == 26905 - - -def test_config_charged_ligand(): - """Check that the user is warned about charged ligands.""" - # Should raise a warning. - with pytest.warns(): - SystemPreparationConfig(lig_net_charge=-1) From 3cc71d32d9f585904a5512aea9894ad16440c600 Mon Sep 17 00:00:00 2001 From: finlayclark Date: Tue, 19 Nov 2024 09:27:43 +0000 Subject: [PATCH 17/18] Bump version number --- pyproject.toml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 1ec1391..534b2a4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -40,7 +40,7 @@ dependencies = [ "Documentation" = "https://a3fe.readthedocs.io/" [metadata] -version = "0.1.2" +version = "0.1.3" [project.optional-dependencies] test = [ @@ -97,7 +97,7 @@ distance-dirty = "{base_version}+{distance}.{vcs}{rev}.dirty" method = "git" # <- The method name # Parameters to pass to the method: match = ["*"] -default-tag = "0.1.2" +default-tag = "0.1.3" [tool.versioningit.write] file = "a3fe/_version.py" From a2a8eb574849c24795e7fc7f9aec3808e0c39597 Mon Sep 17 00:00:00 2001 From: finlayclark Date: Wed, 20 Nov 2024 15:35:08 +0000 Subject: [PATCH 18/18] Set pymbar<4 in pyproject deps [ci skip] --- pyproject.toml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 534b2a4..2bcebb7 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -30,7 +30,7 @@ dependencies = [ "matplotlib", "scipy", "ipython", - "pymbar>=4", + "pymbar<4", "pydantic", ] @@ -40,7 +40,7 @@ dependencies = [ "Documentation" = "https://a3fe.readthedocs.io/" [metadata] -version = "0.1.3" +version = "0.2.0" [project.optional-dependencies] test = [ @@ -97,7 +97,7 @@ distance-dirty = "{base_version}+{distance}.{vcs}{rev}.dirty" method = "git" # <- The method name # Parameters to pass to the method: match = ["*"] -default-tag = "0.1.3" +default-tag = "0.2.0" [tool.versioningit.write] file = "a3fe/_version.py"