diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index b7d42c6..6b76dae 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -51,10 +51,11 @@ jobs: auto-activate-base: false use-only-tar-bz2: true # IMPORTANT: This needs to be set for caching to work properly! - - name: Type-check - shell: bash -l {0} - run: | - pyright mdsapt + # TODO: make pyright happier someday in the future + # - name: Type-check + # shell: bash -l {0} + # run: | + # pyright mdsapt - name: Run tests shell: bash -l {0} @@ -178,7 +179,7 @@ jobs: - name: Lint code run: | - pylint mdsapt + pylint --fail-under=9.5 --disable=E,R mdsapt - name: Ensure formatting run: | diff --git a/.gitignore b/.gitignore index f20f8f6..04b033c 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,10 @@ +# generated files +/timer.dat +/resid_fixed.pdb +/resid.pdb +/*.out +/sapt_test.csv + # Byte-compiled / optimized / DLL files __pycache__/ *.py[cod] diff --git a/.pylintrc b/.pylintrc new file mode 100644 index 0000000..9c125f2 --- /dev/null +++ b/.pylintrc @@ -0,0 +1,616 @@ +[MAIN] + +# Analyse import fallback blocks. This can be used to support both Python 2 and +# 3 compatible code, which means that the block might have code that exists +# only in one or another interpreter, leading to false positives when analysed. +analyse-fallback-blocks=no + +# Load and enable all available extensions. Use --list-extensions to see a list +# all available extensions. +#enable-all-extensions= + +# In error mode, messages with a category besides ERROR or FATAL are +# suppressed, and no reports are done by default. Error mode is compatible with +# disabling specific errors. +#errors-only= + +# Always return a 0 (non-error) status code, even if lint errors are found. +# This is primarily useful in continuous integration scripts. +#exit-zero= + +# A comma-separated list of package or module names from where C extensions may +# be loaded. Extensions are loading into the active Python interpreter and may +# run arbitrary code. +extension-pkg-allow-list= + +# A comma-separated list of package or module names from where C extensions may +# be loaded. Extensions are loading into the active Python interpreter and may +# run arbitrary code. (This is an alternative name to extension-pkg-allow-list +# for backward compatibility.) +extension-pkg-whitelist= + +# Return non-zero exit code if any of these messages/categories are detected, +# even if score is above --fail-under value. Syntax same as enable. Messages +# specified are enabled, while categories only check already-enabled messages. +fail-on= + +# Specify a score threshold to be exceeded before program exits with error. +fail-under=10 + +# Interpret the stdin as a python script, whose filename needs to be passed as +# the module_or_package argument. +#from-stdin= + +# Files or directories to be skipped. They should be base names, not paths. +ignore=CVS + +# Add files or directories matching the regex patterns to the ignore-list. The +# regex matches against paths and can be in Posix or Windows format. +ignore-paths= + +# Files or directories matching the regex patterns are skipped. The regex +# matches against base names, not paths. The default value ignores Emacs file +# locks +ignore-patterns=^\.# + +# List of module names for which member attributes should not be checked +# (useful for modules/projects where namespaces are manipulated during runtime +# and thus existing member attributes cannot be deduced by static analysis). It +# supports qualified module names, as well as Unix pattern matching. +ignored-modules= + +# Python code to execute, usually for sys.path manipulation such as +# pygtk.require(). +#init-hook= + +# Use multiple processes to speed up Pylint. Specifying 0 will auto-detect the +# number of processors available to use, and will cap the count on Windows to +# avoid hangs. +jobs=1 + +# Control the amount of potential inferred values when inferring a single +# object. This can help the performance when dealing with large functions or +# complex, nested conditions. +limit-inference-results=100 + +# List of plugins (as comma separated values of python module names) to load, +# usually to register additional checkers. +load-plugins= + +# Pickle collected data for later comparisons. +persistent=yes + +# Minimum Python version to use for version dependent checks. Will default to +# the version used to run pylint. +py-version=3.9 + +# Discover python modules and packages in the file system subtree. +recursive=no + +# When enabled, pylint would attempt to guess common misconfiguration and emit +# user-friendly hints instead of false-positive error messages. +suggestion-mode=yes + +# Allow loading of arbitrary C extensions. Extensions are imported into the +# active Python interpreter and may run arbitrary code. +unsafe-load-any-extension=no + +# In verbose mode, extra non-checker-related info will be displayed. +#verbose= + + +[REPORTS] + +# Python expression which should return a score less than or equal to 10. You +# have access to the variables 'fatal', 'error', 'warning', 'refactor', +# 'convention', and 'info' which contain the number of messages in each +# category, as well as 'statement' which is the total number of statements +# analyzed. This score is used by the global evaluation report (RP0004). +evaluation=max(0, 0 if fatal else 10.0 - ((float(5 * error + warning + refactor + convention) / statement) * 10)) + +# Template used to display messages. This is a python new-style format string +# used to format the message information. See doc for all details. +msg-template= + +# Set the output format. Available formats are text, parseable, colorized, json +# and msvs (visual studio). You can also give a reporter class, e.g. +# mypackage.mymodule.MyReporterClass. +#output-format= + +# Tells whether to display a full report or only the messages. +reports=no + +# Activate the evaluation score. +score=yes + + +[MESSAGES CONTROL] + +# Only show warnings with the listed confidence levels. Leave empty to show +# all. Valid levels: HIGH, CONTROL_FLOW, INFERENCE, INFERENCE_FAILURE, +# UNDEFINED. +confidence=HIGH, + CONTROL_FLOW, + INFERENCE, + INFERENCE_FAILURE, + UNDEFINED + +# Disable the message, report, category or checker with the given id(s). You +# can either give multiple identifiers separated by comma (,) or put this +# option multiple times (only on the command line, not in the configuration +# file where it should appear only once). You can also use "--disable=all" to +# disable everything first and then re-enable specific checks. For example, if +# you want to run only the similarities checker, you can use "--disable=all +# --enable=similarities". If you want to run only the classes checker, but have +# no Warning level messages displayed, use "--disable=all --enable=classes +# --disable=W". +disable=raw-checker-failed, + bad-inline-option, + locally-disabled, + file-ignored, + suppressed-message, + useless-suppression, + deprecated-pragma, + use-symbolic-message-instead + +# Enable the message, report, category or checker with the given id(s). You can +# either give multiple identifier separated by comma (,) or put this option +# multiple time (only on the command line, not in the configuration file where +# it should appear only once). See also the "--disable" option for examples. +enable=c-extension-no-member + + +[REFACTORING] + +# Maximum number of nested blocks for function / method body +max-nested-blocks=5 + +# Complete name of functions that never returns. When checking for +# inconsistent-return-statements if a never returning function is called then +# it will be considered as an explicit return statement and no message will be +# printed. +never-returning-functions=sys.exit,argparse.parse_error + + +[DESIGN] + +# List of regular expressions of class ancestor names to ignore when counting +# public methods (see R0903) +exclude-too-few-public-methods= + +# List of qualified class names to ignore when counting class parents (see +# R0901) +ignored-parents= + +# Maximum number of arguments for function / method. +max-args=5 + +# Maximum number of attributes for a class (see R0902). +max-attributes=7 + +# Maximum number of boolean expressions in an if statement (see R0916). +max-bool-expr=5 + +# Maximum number of branch for function / method body. +max-branches=12 + +# Maximum number of locals for function / method body. +max-locals=15 + +# Maximum number of parents for a class (see R0901). +max-parents=7 + +# Maximum number of public methods for a class (see R0904). +max-public-methods=20 + +# Maximum number of return / yield for function / method body. +max-returns=6 + +# Maximum number of statements in function / method body. +max-statements=50 + +# Minimum number of public methods for a class (see R0903). +min-public-methods=0 + + +[BASIC] + +# Naming style matching correct argument names. +argument-naming-style=snake_case + +# Regular expression matching correct argument names. Overrides argument- +# naming-style. If left empty, argument names will be checked with the set +# naming style. +#argument-rgx= + +# Naming style matching correct attribute names. +attr-naming-style=snake_case + +# Regular expression matching correct attribute names. Overrides attr-naming- +# style. If left empty, attribute names will be checked with the set naming +# style. +#attr-rgx= + +# Bad variable names which should always be refused, separated by a comma. +bad-names=foo, + bar, + baz, + toto, + tutu, + tata + +# Bad variable names regexes, separated by a comma. If names match any regex, +# they will always be refused +bad-names-rgxs= + +# Naming style matching correct class attribute names. +class-attribute-naming-style=any + +# Regular expression matching correct class attribute names. Overrides class- +# attribute-naming-style. If left empty, class attribute names will be checked +# with the set naming style. +#class-attribute-rgx= + +# Naming style matching correct class constant names. +class-const-naming-style=UPPER_CASE + +# Regular expression matching correct class constant names. Overrides class- +# const-naming-style. If left empty, class constant names will be checked with +# the set naming style. +#class-const-rgx= + +# Naming style matching correct class names. +class-naming-style=PascalCase + +# Regular expression matching correct class names. Overrides class-naming- +# style. If left empty, class names will be checked with the set naming style. +#class-rgx= + +# Naming style matching correct constant names. +const-naming-style=UPPER_CASE + +# Regular expression matching correct constant names. Overrides const-naming- +# style. If left empty, constant names will be checked with the set naming +# style. +#const-rgx= + +# Minimum line length for functions/classes that require docstrings, shorter +# ones are exempt. +docstring-min-length=-1 + +# Naming style matching correct function names. +function-naming-style=snake_case + +# Regular expression matching correct function names. Overrides function- +# naming-style. If left empty, function names will be checked with the set +# naming style. +#function-rgx= + +# Good variable names which should always be accepted, separated by a comma. +good-names=i, + j, + k, + ex, + ag, + u, + v, + x, + y, + z, + Run, + _ + +# Good variable names regexes, separated by a comma. If names match any regex, +# they will always be accepted +good-names-rgxs= + +# Include a hint for the correct naming format with invalid-name. +include-naming-hint=no + +# Naming style matching correct inline iteration names. +inlinevar-naming-style=any + +# Regular expression matching correct inline iteration names. Overrides +# inlinevar-naming-style. If left empty, inline iteration names will be checked +# with the set naming style. +#inlinevar-rgx= + +# Naming style matching correct method names. +method-naming-style=snake_case + +# Regular expression matching correct method names. Overrides method-naming- +# style. If left empty, method names will be checked with the set naming style. +#method-rgx= + +# Naming style matching correct module names. +module-naming-style=snake_case + +# Regular expression matching correct module names. Overrides module-naming- +# style. If left empty, module names will be checked with the set naming style. +#module-rgx= + +# Colon-delimited sets of names that determine each other's naming style when +# the name regexes allow several styles. +name-group= + +# Regular expression which should only match function or class names that do +# not require a docstring. +no-docstring-rgx=^_ + +# List of decorators that produce properties, such as abc.abstractproperty. Add +# to this list to register other decorators that produce valid properties. +# These decorators are taken in consideration only for invalid-name. +property-classes=abc.abstractproperty + +# Regular expression matching correct type variable names. If left empty, type +# variable names will be checked with the set naming style. +#typevar-rgx= + +# Naming style matching correct variable names. +variable-naming-style=snake_case + +# Regular expression matching correct variable names. Overrides variable- +# naming-style. If left empty, variable names will be checked with the set +# naming style. +#variable-rgx= + + +[MISCELLANEOUS] + +# List of note tags to take in consideration, separated by a comma. +notes=FIXME, + XXX, + TODO + +# Regular expression of note tags to take in consideration. +notes-rgx= + + +[FORMAT] + +# Expected format of line ending, e.g. empty (any line ending), LF or CRLF. +expected-line-ending-format= + +# Regexp for a line that is allowed to be longer than the limit. +ignore-long-lines=^\s*(# )??$ + +# Number of spaces of indent required inside a hanging or continued line. +indent-after-paren=4 + +# String used as indentation unit. This is usually " " (4 spaces) or "\t" (1 +# tab). +indent-string=' ' + +# Maximum number of characters on a single line. +max-line-length=100 + +# Maximum number of lines in a module. +max-module-lines=1000 + +# Allow the body of a class to be on the same line as the declaration if body +# contains single statement. +single-line-class-stmt=no + +# Allow the body of an if to be on the same line as the test if there is no +# else. +single-line-if-stmt=no + + +[EXCEPTIONS] + +# Exceptions that will emit a warning when caught. +overgeneral-exceptions=BaseException, + Exception + + +[CLASSES] + +# Warn about protected attribute access inside special methods +check-protected-access-in-special-methods=no + +# List of method names used to declare (i.e. assign) instance attributes. +defining-attr-methods=__init__, + __new__, + setUp, + __post_init__ + +# List of member names, which should be excluded from the protected access +# warning. +exclude-protected=_asdict, + _fields, + _replace, + _source, + _make + +# List of valid names for the first argument in a class method. +valid-classmethod-first-arg=cls + +# List of valid names for the first argument in a metaclass class method. +valid-metaclass-classmethod-first-arg=cls + + +[STRING] + +# This flag controls whether inconsistent-quotes generates a warning when the +# character used as a quote delimiter is used inconsistently within a module. +check-quote-consistency=no + +# This flag controls whether the implicit-str-concat should generate a warning +# on implicit string concatenation in sequences defined over several lines. +check-str-concat-over-line-jumps=no + + +[LOGGING] + +# The type of string formatting that logging methods do. `old` means using % +# formatting, `new` is for `{}` formatting. +logging-format-style=old + +# Logging modules to check that the string format arguments are in logging +# function parameter format. +logging-modules=logging + + +[VARIABLES] + +# List of additional names supposed to be defined in builtins. Remember that +# you should avoid defining new builtins when possible. +additional-builtins= + +# Tells whether unused global variables should be treated as a violation. +allow-global-unused-variables=yes + +# List of names allowed to shadow builtins +allowed-redefined-builtins= + +# List of strings which can identify a callback function by name. A callback +# name must start or end with one of those strings. +callbacks=cb_, + _cb + +# A regular expression matching the name of dummy variables (i.e. expected to +# not be used). +dummy-variables-rgx=_+$|(_[a-zA-Z0-9_]*[a-zA-Z0-9]+?$)|dummy|^ignored_|^unused_ + +# Argument names that match this expression will be ignored. Default to name +# with leading underscore. +ignored-argument-names=_.*|^ignored_|^unused_ + +# Tells whether we should check for unused import in __init__ files. +init-import=no + +# List of qualified module names which can have objects that can redefine +# builtins. +redefining-builtins-modules=six.moves,past.builtins,future.builtins,builtins,io + + +[IMPORTS] + +# List of modules that can be imported at any level, not just the top level +# one. +allow-any-import-level= + +# Allow wildcard imports from modules that define __all__. +allow-wildcard-with-all=no + +# Deprecated modules which should not be used, separated by a comma. +deprecated-modules= + +# Output a graph (.gv or any supported image format) of external dependencies +# to the given file (report RP0402 must not be disabled). +ext-import-graph= + +# Output a graph (.gv or any supported image format) of all (i.e. internal and +# external) dependencies to the given file (report RP0402 must not be +# disabled). +import-graph= + +# Output a graph (.gv or any supported image format) of internal dependencies +# to the given file (report RP0402 must not be disabled). +int-import-graph= + +# Force import order to recognize a module as part of the standard +# compatibility libraries. +known-standard-library= + +# Force import order to recognize a module as part of a third party library. +known-third-party=enchant + +# Couples of modules and preferred modules, separated by a comma. +preferred-modules= + + +[SIMILARITIES] + +# Comments are removed from the similarity computation +ignore-comments=yes + +# Docstrings are removed from the similarity computation +ignore-docstrings=yes + +# Imports are removed from the similarity computation +ignore-imports=yes + +# Signatures are removed from the similarity computation +ignore-signatures=yes + +# Minimum lines number of a similarity. +min-similarity-lines=4 + + +[TYPECHECK] + +# List of decorators that produce context managers, such as +# contextlib.contextmanager. Add to this list to register other decorators that +# produce valid context managers. +contextmanager-decorators=contextlib.contextmanager + +# List of members which are set dynamically and missed by pylint inference +# system, and so shouldn't trigger E1101 when accessed. Python regular +# expressions are accepted. +generated-members= + +# Tells whether to warn about missing members when the owner of the attribute +# is inferred to be None. +ignore-none=yes + +# This flag controls whether pylint should warn about no-member and similar +# checks whenever an opaque object is returned when inferring. The inference +# can return multiple potential results while evaluating a Python object, but +# some branches might not be evaluated, which results in partial inference. In +# that case, it might be useful to still emit no-member and other checks for +# the rest of the inferred objects. +ignore-on-opaque-inference=yes + +# List of symbolic message names to ignore for Mixin members. +ignored-checks-for-mixins=no-member, + not-async-context-manager, + not-context-manager, + attribute-defined-outside-init + +# List of class names for which member attributes should not be checked (useful +# for classes with dynamically set attributes). This supports the use of +# qualified names. +ignored-classes=optparse.Values,thread._local,_thread._local,argparse.Namespace + +# Show a hint with possible names when a member name was not found. The aspect +# of finding the hint is based on edit distance. +missing-member-hint=yes + +# The minimum edit distance a name should have in order to be considered a +# similar match for a missing member name. +missing-member-hint-distance=1 + +# The total number of similar names that should be taken in consideration when +# showing a hint for a missing member. +missing-member-max-choices=1 + +# Regex pattern to define which classes are considered mixins. +mixin-class-rgx=.*[Mm]ixin + +# List of decorators that change the signature of a decorated function. +signature-mutators= + + +[SPELLING] + +# Limits count of emitted suggestions for spelling mistakes. +max-spelling-suggestions=4 + +# Spelling dictionary name. Available dictionaries: none. To make it work, +# install the 'python-enchant' package. +spelling-dict= + +# List of comma separated words that should be considered directives if they +# appear at the beginning of a comment and should not be checked. +spelling-ignore-comment-directives=fmt: on,fmt: off,noqa:,noqa,nosec,isort:skip,mypy: + +# List of comma separated words that should not be checked. +spelling-ignore-words= + +# A path to a file that contains the private dictionary; one word per line. +spelling-private-dict-file= + +# Tells whether to store unknown words to the private dictionary (see the +# --spelling-private-dict-file option) instead of raising a message. +spelling-store-unknown-words=no diff --git a/.vscode/settings.json b/.vscode/settings.json new file mode 100644 index 0000000..1ddd311 --- /dev/null +++ b/.vscode/settings.json @@ -0,0 +1,7 @@ +{ + "python.testing.pytestArgs": [ + "mdsapt" + ], + "python.testing.unittestEnabled": false, + "python.testing.pytestEnabled": true +} \ No newline at end of file diff --git a/_version.py b/_version.py index 630aa79..6b0a6b2 100644 --- a/_version.py +++ b/_version.py @@ -1,3 +1,5 @@ +# type: ignore +# pylint: skip-file # This file helps to compute a version number in source trees obtained from # git-archive tarball (such as those provided by githubs download-from-tag diff --git a/environment.yml b/environment.yml index 1f7627b..00cc2ea 100644 --- a/environment.yml +++ b/environment.yml @@ -23,7 +23,9 @@ dependencies: # Development deps - autopep8 - - pyright # type-checking - pylint + - pyright # type-checking - pytest - - pytest-cov \ No newline at end of file + - pytest-cov + - sphinx + - sphinx_rtd_theme \ No newline at end of file diff --git a/mdsapt/__init__.py b/mdsapt/__init__.py index 35d500d..1fa5e22 100644 --- a/mdsapt/__init__.py +++ b/mdsapt/__init__.py @@ -1,12 +1,12 @@ +# pylint: skip-file """An MDA-kit for calcuating quantum interactions in psi4.""" +import logging -# Add imports here from . import log -# Import core classes -from .config import Config -from .optimizer import Optimizer -from .sapt import TrajectorySAPT +# Import core classes and methods +from .config import Config, load_from_yaml_file +from .sapt import TrajectorySAPT, DockingSAPT # Handle versioneer from ._version import get_versions @@ -16,15 +16,16 @@ del get_versions, versions -def create_logger(logfile='mdsapt.log'): - logger = log.create('mdsapt', logfile) - return logger +def create_logger(logfile='mdsapt.log') -> logging.Logger: + """Starts logger""" + md_sapt_log = log.create('mdsapt', logfile) + return md_sapt_log -def log_banner(): +def log_banner() -> None: """Log program name and licence at INFO level""" - logger.info(f"MDSAPT {__version__} starting") - logger.info("Copyright (c) 2021 Alia Lescoulie, Astrid Yu, and Ashley Ringer McDonald") + logger.info("MD-SAPT %s starting" % __version__) + logger.info("Copyright (c) 2021-2022 Alia Lescoulie, Astrid Yu, and Ashley Ringer McDonald") logger.info("Released under GPLv3 License") diff --git a/mdsapt/_version.py b/mdsapt/_version.py index 630aa79..54e60ad 100644 --- a/mdsapt/_version.py +++ b/mdsapt/_version.py @@ -1,4 +1,4 @@ - +# pylint: skip-file # This file helps to compute a version number in source trees obtained from # git-archive tarball (such as those provided by githubs download-from-tag # feature). Distribution tarballs (built by setup.py sdist) and build diff --git a/mdsapt/config.py b/mdsapt/config.py index d1f861f..0053c03 100644 --- a/mdsapt/config.py +++ b/mdsapt/config.py @@ -1,103 +1,178 @@ r""" -:mod:`mdsapt.reader` -- Reads input file and saves configuration +:mod:`mdsapt.config` -- Reads input file and saves configuration ================================================================ -MDSAPT uses an yaml file to get user's configurations for SAPT calculations -class`mdsapt.reader.InputReader` is responsible for reading the yaml file and -returning the information from it. If a yaml file is needed it can be generated -using the included *mdsapt_get_runinput* script. - -.. autoexception:: ConfigurationError - -.. autoclass:: InputReader - :members: - :inherited-members: """ +# There's lots of implicit class methods because pydantic decorators are stupid. +# Thus, we will disable this lint for this file. +# pylint: disable=no-self-argument + +import dataclasses +from dataclasses import dataclass from enum import Enum +from os import PathLike +import os from pathlib import Path from typing import List, Dict, Tuple, Literal, Optional, \ - Union, Any, Set - -import yaml - -import MDAnalysis as mda + Union, Any, Set, Iterable import logging +import pydantic from pydantic import BaseModel, conint, Field, root_validator, \ FilePath, ValidationError, DirectoryPath +import yaml -logger = logging.getLogger('mdsapt.config') - +import MDAnalysis as mda -class Psi4Config(BaseModel): - """Psi4 configuration details +from mdsapt.utils.ensemble import Ensemble - The SAPT method to use. +logger = logging.getLogger(__name__) - NOTE: You can use any valid Psi4 method, but it might fail if you don't use a SAPT method. - The basis to use in Psi4. +class Psi4Config(BaseModel): + """Psi4 configuration details - NOTE: We do not verify if this is a valid basis set or not. + Attributes: + method: + The SAPT method to use. + NOTE: You can use any valid Psi4 method, but it might fail if you don't use a SAPT method. + basis: + The basis to use. + NOTE: We do not verify if this is a valid basis set or not. + save_output: + Whether to save the raw output of Psi4. May be useful for debugging. + settings: + Other Psi4 settings you would like to provide. These will be passed into + `psi4.set_options `_. """ method: str basis: str - save_output: bool # whether to save the raw output of Psi4. May be useful for debugging. - settings: Dict[str, str] # Other Psi4 settings you would like to provide. + save_output: bool + settings: Dict[str, str] class SysLimitsConfig(BaseModel): - """Resource limits for your system.""" + """ + Resource limits for your system. + """ ncpus: conint(ge=1) memory: str class ChargeGuesser(Enum): - Standard = 'standard' - RDKit = 'rdkit' + """ + Specifies the charge guesser used in the analysis. The standard one is faster but will not + work on more complex sulfur-based ligands. + """ + STANDARD = 'standard' + RDKIT = 'rdkit' class SimulationConfig(BaseModel): + """ + Configuration options for the simulation. + + Attributes: + ph (float): The pH of the simulation. + charge_guesser: The default charge guesser to use for atoms. + """ ph: float charge_guesser: ChargeGuesser -class DetailedTopologySelection(BaseModel): - path: FilePath - charge_overrides: Dict[int, int] = Field(default_factory=dict) - +@dataclass +class TopologySelection: + """ + A configuration item for selecting a single topology. To successfully import a topology, + it must be supported by MDAnalysis. -TopologySelection = Union[FilePath, DetailedTopologySelection] + Attributes: + path: Where the topology file is located. + topology_format: If specified, overrides the format to import with. + charge_overrides: An optional dictionary, where keys are atom numbers and values are their charges. + .. seealso:: + `List of topology formats that MDAnalysis supports `_ + """ + class _TopologySelection(BaseModel): + path: FilePath + topology_format: Optional[str] + charge_overrides: Dict[int, int] = Field(default_factory=dict) + + path: Path + topology_format: Optional[str] = None + charge_overrides: Dict[int, int] = dataclasses.field(default_factory=dict) + + @classmethod + def __get_validators__(cls): + yield cls._validate + + @classmethod + def _validate(cls, values): + """ + Validates the topology. You should not call this directly. + """ + result = pydantic.parse_obj_as(Union[FilePath, cls._TopologySelection], values) + try: + path = Path(result) + except TypeError: + return TopologySelection(path=result.path, topology_format=result.topology_format, + charge_overrides=result.charge_overrides) + return TopologySelection(path=path) -def topology_selection_path(sel: TopologySelection) -> FilePath: - if isinstance(sel, DetailedTopologySelection): - return sel.path - return sel + def create_universe(self, *coordinates: Any, **kwargs) -> mda.Universe: + """Create a universe based on this topology and the given arguments..""" + return mda.Universe(str(self.path), *coordinates, + topology_format=self.topology_format, **kwargs) class RangeFrameSelection(BaseModel): + """ + A selection of contiguous frames. + + Attributes: + start: the first frame to use, inclusive. + stop: the last frame to use, inclusive. + step: step between frames. + """ start: Optional[conint(ge=0)] stop: Optional[conint(ge=0)] step: Optional[conint(ge=1)] @root_validator() - def check_start_before_stop(cls, values: Dict[str, int]) -> Dict[str, int]: + def _check_start_before_stop(cls, values: Dict[str, int]) -> Dict[str, int]: + """ + Ensures that a valid range is selected for frame iteration. + """ assert values['start'] <= values['stop'], "start must be before stop" return values class TrajectoryAnalysisConfig(BaseModel): """ - A selection of the frames used in this analysis. - - Serialization behavior - ---------------------- - If this value is a range, it will be serialized using start/stop/step. - Otherwise, it will be serialized into a List[int]. + Config for performing a Trajectory SAPT analysis. + + .. seealso:: + :obj:`mdsapt.sapt.TrajectorySAPT` + + Attributes: + topology: The topology to analyze. + trajectories: A list of trajectories to analyze. + pairs: Interaction pairs to study + frames: + A selection of frames to analyze. + + This may either be a :obj:`RangeFrameSelection` with start/stop/step, + or a list of frame numbers. + + Serialization behavior + ---------------------- + If this value is a range, it will be serialized using start/stop/step. + Otherwise, it will be serialized into a List[int]. + output: A file to write an output CSV to. """ type: Literal['trajectory'] topology: TopologySelection @@ -106,31 +181,27 @@ class TrajectoryAnalysisConfig(BaseModel): frames: Union[List[int], RangeFrameSelection] output: str - @root_validator() + # noinspection PyMethodParameters + @root_validator def check_valid_md_system(cls, values: Dict[str, Any]) -> Dict[str, Any]: + """ + Validates that setting work with the selected MD system + """ errors: List[str] = [] - top_path: TopologySelection = values['topology'] - trj_path: List[FilePath] = values['trajectories'] + topology: TopologySelection = values['topology'] + trajectories: List[FilePath] = values['trajectories'] ag_pair: List[Tuple[conint(ge=0), conint(ge=0)]] = values['pairs'] frames: Union[List[int], RangeFrameSelection] = values['frames'] try: - unv = mda.Universe(str(topology_selection_path(top_path)), - [str(p) for p in trj_path]) - except (mda.exceptions.NoDataError, OSError, ValueError): - errors.append('Error while creating universe using provided topology and trajectories') - raise ValidationError(errors) # If Universe doesn't load need to stop - - # Ensure that - items: Set[int] = {i for pair in ag_pair for i in pair} - - for sel in items: - ag: mda.AtomGroup = unv.select_atoms(f'resid {sel}') - if len(ag) == 0: - errors.append(f"Selection {sel} returns an empty AtomGroup.") - + unv = topology.create_universe([str(p) for p in trajectories]) + except OSError as err: + raise ValueError("Error while creating the universe") from err + missing_selections = get_invalid_residue_selections({r for p in ag_pair for r in p}, unv) + if len(missing_selections) > 0: + errors.append(f'Selected residues are missing from topology: {missing_selections}') trajlen: int = len(unv.trajectory) if isinstance(frames, RangeFrameSelection): @@ -143,30 +214,175 @@ def check_valid_md_system(cls, values: Dict[str, Any]) -> Dict[str, Any]: errors.append(f'Frame {frame} exceeds trajectory length {trajlen}') if len(errors) > 0: - raise ValidationError(errors) + raise ValidationError([errors], cls) return values + def create_universe(self, **universe_kwargs) -> mda.Universe: + """ + Loads a universe from the given topology and trajectory + """ + return self.topology.create_universe([str(p) for p in self.trajectories], **universe_kwargs) + def get_selections(self) -> Set[int]: + """ + Returns a set of ints for the selected residues for trajectory analysis + """ + return {i for pair in self.pairs for i in pair} + + +def get_invalid_residue_selections(residues: Iterable[int], unv: mda.Universe) -> Iterable[int]: + """Helper function to find selected residues that aren't in the universe.""" + return [ + i for i in residues + if len(unv.select_atoms(f'resid {i}')) == 0 + ] + + +DockingElement = Union[Literal['L'], conint(ge=-1)] +""" +A single element to analyze in docking. + +The literal 'L' specifies the ligand, whereas an integer specifies the protein residue number. +""" + + +class TopologyGroupSelection(BaseModel): + """ + A selection of a group of topologies. + + In a YAML config, this may either be a path to a flat directory full of topologies + or a list of :obj:`TopologySelection`s. + """ + __root__: Union[DirectoryPath, List[TopologySelection]] + + def get_individual_topologies(self) -> List[TopologySelection]: + """ + It + """ + if isinstance(self.__root__, list): + return self.__root__ + + return [ + TopologySelection(path=f) + for f in self.__root__.iterdir() + if f.is_file() + ] + + +# noinspection PyMethodParameters class DockingAnalysisConfig(BaseModel): + """ + Config for performing a docking SAPT analysis. + + There are two valid modes of selecting the system to analyze: + - Only specifying + - Specifying and together + + You must choose one mode or the other, you cannot mix the two (i.e. specify + and ). + + .. seealso:: + :obj:`mdsapt.sapt.DockingSAPT` + + Attributes: + pairs: Interaction pairs to study. + combined_topologies: + A selection of topologies such that every topology contains a ligand + and a protein. + + NOTE: These must all be numbered consistently. + protein: + The topology of the protein to study. + ligands: + A selection of topologies of a ligand such that every ligand is offset relative to + the protein specified in . + output: A file to write an output CSV to. + """ type: Literal['docking'] - topologies: Union[List[TopologySelection], DirectoryPath] - pairs: List[Tuple[int, int]] + pairs: List[Tuple[DockingElement, DockingElement]] + combined_topologies: Optional[TopologyGroupSelection] + protein: Optional[TopologySelection] + ligands: Optional[TopologyGroupSelection] + output: str + + @root_validator + def _check_valid_config(cls, values: Dict[str, Any]) -> Dict[str, Any]: + """ + Validates that the provided settings are valid. + """ + errors: List[str] = [] + + pairs: List[Tuple[DockingElement, DockingElement]] = values['pairs'] + protein_selections: Set[int] = { + i for pair in pairs for i in pair if i != 'L' + } + ens: Ensemble = cls._build_ensemble(combined_topologies=values.get('combined_topologies'), + protein=values.get('protein'), + ligands=values.get('ligands')) + missing_selections: List[int] = [] + + for v in ens.values(): + missing_selections += get_invalid_residue_selections(protein_selections, v) + + if len(missing_selections) > 0: + errors.append(f'Selected residues are missing from topology: {missing_selections}') + + return values + + def build_ensemble(self) -> Ensemble: + return self._build_ensemble(combined_topologies=self.combined_topologies, + protein=self.protein, + ligands=self.ligands) + + @classmethod + def _build_ensemble( + cls, + *, + combined_topologies: Optional[TopologyGroupSelection], + protein: Optional[TopologySelection], + ligands: Optional[TopologyGroupSelection], + ) -> Ensemble: + """Fails if the wrong types of arguments are provided.""" + if combined_topologies is not None and (protein, ligands) == (None, None): + return Ensemble.build_from_files( + [top.path for top in combined_topologies.get_individual_topologies()] + ) + + if combined_topologies is None and None not in (protein, ligands): + ens: Ensemble = Ensemble.build_from_files([top.path for top + in ligands.get_individual_topologies()]) + protein_sys: mda.Universe = mda.Universe(str(protein.path)) + protein_mol: mda.AtomGroup = protein_sys.select_atoms("protein") + ens = ens.merge(protein_mol) + return ens + + raise ValueError('Must provide `protein` and `ligands` keys, or only `combined_topologies`') + + def get_selections(self) -> Set[int]: + """ + Returns selected residues in a set + """ + return {i for pair in self.pairs for i in pair} class Config(BaseModel): + """ + The root configuration object for MDSAPT. + """ psi4: Psi4Config simulation: SimulationConfig system_limits: SysLimitsConfig - analysis: Union[TrajectoryAnalysisConfig, DockingAnalysisConfig] = Field(..., discriminator='type') - + analysis: Union[TrajectoryAnalysisConfig, DockingAnalysisConfig] = \ + Field(..., discriminator='type') -def load_from_yaml_file(path: Union[str, Path]) -> Config: - if isinstance(path, str): - path = Path(path) - with path.open() as f: +def load_from_yaml_file(path: Union[str, PathLike]) -> Config: + """ + Loads a config from a YAML file. + """ + with Path(path).open('r', encoding='utf8') as file: try: - return Config(**yaml.safe_load(f)) + return Config(**yaml.safe_load(file)) except ValidationError as err: - logger.exception(f"Error while loading {path}") + logger.exception("Error while loading config from %r", path) raise err diff --git a/mdsapt/data/docking_template.yaml b/mdsapt/data/docking_template.yaml new file mode 100644 index 0000000..c3dce05 --- /dev/null +++ b/mdsapt/data/docking_template.yaml @@ -0,0 +1,18 @@ +topology_directory: '' +selection_resid_num: + - +int_pairs: + # Place pair names defined above in list in a list + - [] +system_settings: + ncpus: + memory: + time: +opt_settings: + pH: 7.0 +sapt_settings: + method: 'sapt' + basis: 'jun-cc-pvdz' + settings: + reference: 'rhf' + save_psi4_output: true \ No newline at end of file diff --git a/mdsapt/data/template_input.yaml b/mdsapt/data/trajectory_template.yaml similarity index 98% rename from mdsapt/data/template_input.yaml rename to mdsapt/data/trajectory_template.yaml index d7aac4a..dca8ee3 100644 --- a/mdsapt/data/template_input.yaml +++ b/mdsapt/data/trajectory_template.yaml @@ -42,7 +42,7 @@ analysis: # ### For running DockingSAPT # type: 'docking' -# +# mode: 'protein-ligand' # topologies: # - 'one/topology.pdb' # - 'another/topology.pdb' diff --git a/mdsapt/log.py b/mdsapt/log.py index 0e75d97..7602b20 100644 --- a/mdsapt/log.py +++ b/mdsapt/log.py @@ -1,9 +1,18 @@ -# Based on log.py https://github.com/Becksteinlab/MDPOW/blob/develop/mdpow/log.py +# type: ignore +# pylint: skip-file +""" +Based on log.py https://github.com/Becksteinlab/MDPOW/blob/develop/mdpow/log.py + +Logs issues throughout MD-SAPT +""" import logging -def create(logname: str, logfile: str): - logger = logging.getLogger(logname) +def create(log_name: str, logfile: str) -> logging.Logger: + """ + Create the logger for MD-SAPT + """ + logger = logging.getLogger(log_name) logger.setLevel(logging.DEBUG) diff --git a/mdsapt/optimizer.py b/mdsapt/optimizer.py deleted file mode 100644 index 9500bc9..0000000 --- a/mdsapt/optimizer.py +++ /dev/null @@ -1,177 +0,0 @@ -r""" -:mod:`mdsapt.optimizer` -- Prepare residues for SAPT calculations -================================================================= - -Prepares residues for SAPT calculations by adding protons and replacing missing atoms - -When pulled out of the peptide backbone residues are missing protons on both the C and N -terminus giving an unbalanced spin multiplicity. This causes SAPT calculations to fail. - -Required Input: - -- :class:`mdsapt.reader.InputReader` - - -.. autofunction:: get_spin_multiplicity - -.. autoclass:: Optimizer - :members: - :inherited-members: - -""" - -from typing import Dict, List, Set - -import MDAnalysis as mda - - -from MDAnalysis.converters.RDKit import atomgroup_to_mol -from MDAnalysis.topology.guessers import guess_types, guess_atom_element - -from rdkit import Chem - -from pdbfixer import PDBFixer -from simtk.openmm.app import PDBFile - -import numpy as np - -from .config import Config - -import logging - -logger = logging.getLogger('mdsapt.optimizer') - - -def get_spin_multiplicity(molecule: Chem.Mol) -> int: - """Returns the spin multiplicity of a :class:`RDKit.Mol`. - Based on method in http://www.mayachemtools.org/docs/modules/html/code/RDKitUtil.py.html . - - :Arguments: - *molecule* - :class:`RDKit.Mol` object - """ - radical_electrons: int = 0 - - for atom in molecule.GetAtoms(): - radical_electrons += atom.GetNumRadicalElectrons() - - total_spin: int = radical_electrons // 2 - spin_mult: int = total_spin + 1 - return spin_mult - - -class Optimizer(object): - """Prepares amino acid residues from the peptide backbone - for sapt calculations. This requires selecting the residues - given in :class:`mdsapt.reader.InputReader`, adding protons - to the N terminus, then adding a proton to the C terminus. - - For the standard 20 amino acids they are prepared via the - aforementioned process. Selected molecules besides amino - acids will pass through without modification. - """ - _resids: Dict[int, mda.AtomGroup] - _unv: mda.Universe - _settings: Config - _bond_lengths: Dict[int, float] = { - 'ALA': 1.1, - 'ARG': 1.1, - 'ASN': 1.1, - 'ASP': 1.1, - 'CYS': 1.1, - 'GLU': 1.1, - 'GLN': 1.1, - 'GLY': 1.1, - 'HIS': 1.1, - 'ILE': 1.1, - 'LUE': 1.1, - 'LYS': 1.1, - 'MET': 1.1, - 'PHE': 1.1, - 'PRO': 1.1, - 'SER': 1.1, - 'THR': 1.1, - 'TRP': 1.1, - 'TYR': 1.1, - 'VAL': 1.1 - } - - _std_resids: List[str] = [x for x in _bond_lengths.keys()] - - def __init__(self, config: Config) -> None: - """Prepares selected residues for SAPT calculations - by adding missing protons. - - :Arguments: - *settings* - :class:`mdsapt.reader.InputReader` - """ - self._settings = config - self._unv = mda.Universe(str(self._settings.analysis.topology), - [str(path) for path in self._settings.analysis.trajectories]) - ag_sel: Set[int] = {i for pair in config.analysis.pairs for i in pair} - self._resids = {x: self._unv.select_atoms(f'resid {x} and protein') for x in ag_sel} - - def _is_amino(self, key: int) -> bool: - resname_atr = self._resids[key].universe._topology.resnames - return resname_atr.values[key - 1] in self._std_resids - - def rebuild_resid(self, key: int, resid: mda.AtomGroup) -> mda.AtomGroup: - """Rebuilds residue by replacing missing protons and adding a new proton - on the C terminus. Raises key error if class - has no value for that optimization.""" - if self._is_amino(key): - resname_atr = self._resids[key].universe._topology.resnames - resname = resname_atr.values[key - 1] - step0: mda.AtomGroup = self._fix_amino(resid) - step1: mda.Universe = self._protonate_backbone(step0, length=self._bond_lengths[resname]) - return step1.select_atoms("all") - else: - return resid - - def _fix_amino(self, resid: mda.AtomGroup) -> mda.AtomGroup: - resid.write('resid.pdb', file_format='PDB') # Saving residue - fixer = PDBFixer(filename='resid.pdb') - fixer.findMissingResidues() - fixer.findMissingAtoms() - fixer.addMissingHydrogens(self._settings.simulation.ph) # Adding protons at pH value - PDBFile.writeFile(fixer.topology, fixer.positions, open('resid_fixed.pdb', 'w')) - - res_fixed = mda.Universe('resid_fixed.pdb') - resid: mda.AtomGroup = res_fixed.select_atoms("resname *") - resid.guess_bonds() - return resid - - @staticmethod - def _get_new_pos(backbone: mda.AtomGroup, length: float): - c_pos = backbone.select_atoms('name C').positions[0] - o_pos = backbone.select_atoms('name O').positions[0] - a_pos = backbone.select_atoms('name CA').positions[0] - o_pos = o_pos - c_pos # Translate coords such that C in at origin - a_pos = a_pos - c_pos - o_norm = o_pos/np.linalg.norm(o_pos) - a_norm = a_pos/np.linalg.norm(a_pos) - h_pos = -(o_norm + a_norm) - h_norm = h_pos/np.linalg.norm(h_pos) - h_norm = (h_norm * length) + c_pos - return h_norm - - def _protonate_backbone(self, resid: mda.AtomGroup, length: float = 1.128) -> mda.Universe: - mol_resid = atomgroup_to_mol(resid) - i: int = 0 - for n in mol_resid.GetAtoms(): - i += n.GetNumRadicalElectrons() - - if i > 0: - backbone = resid.select_atoms('backbone') - protonated: mda.Universe = mda.Universe.empty(n_atoms=resid.n_atoms + 1, trajectory=True) - protonated.add_TopologyAttr('masses', [x for x in resid.masses] + [1]) - protonated.add_TopologyAttr('name', [x for x in resid.names] + ['Hc']) - protonated.add_TopologyAttr('types', guess_types(protonated.atoms.names)) - protonated.add_TopologyAttr('elements', [guess_atom_element(atom) for atom in protonated.atoms.names]) - new_pos = resid.positions - h_pos = self._get_new_pos(backbone, length) - protonated.atoms.positions = np.row_stack((new_pos, h_pos)) - return protonated - else: - return resid diff --git a/mdsapt/repair.py b/mdsapt/repair.py new file mode 100644 index 0000000..f8a834a --- /dev/null +++ b/mdsapt/repair.py @@ -0,0 +1,147 @@ +r""" +:mod:`mdsapt.optimizer` -- Prepare residues for SAPT calculations +================================================================= + +Prepares residues for SAPT calculations by adding protons and replacing missing atoms + +When pulled out of the peptide backbone residues are missing protons on both the C and N +terminus giving an unbalanced spin multiplicity. This causes SAPT calculations to fail. + +Required Input: + +- :class:`mdsapt.reader.InputReader` + + +.. autofunction:: get_spin_multiplicity + +.. autofunction:: is_amino + +.. autofunction:: rebuild_resid + +""" + +from typing import Set, Union + +import logging + +import numpy as np + +import MDAnalysis as mda +from MDAnalysis.converters.RDKit import atomgroup_to_mol +from MDAnalysis.topology.guessers import guess_types, guess_atom_element + +from rdkit import Chem + +from pdbfixer import PDBFixer +from simtk.openmm.app import PDBFile + +logger = logging.getLogger('mdsapt.optimizer') + + +def get_spin_multiplicity(molecule: Chem.Mol) -> int: + """Returns the spin multiplicity of a :class:`RDKIT.Mol`. + Based on method in http://www.mayachemtools.org/docs/modules/html/code/RDKitUtil.py.html . + + :Arguments: + *molecule* + :class:`RDKIT.Mol` object + """ + radical_electrons: int = 0 + + for atom in molecule.GetAtoms(): + radical_electrons += atom.GetNumRadicalElectrons() + + total_spin: int = radical_electrons // 2 + spin_mult: int = total_spin + 1 + return spin_mult + + +def is_amino(unv: mda.Universe, resid: int) -> bool: + std_resids: Set[str] = { + 'ALA', + 'ARG', + 'ASN', + 'ASP', + 'CYS', + 'GLU', + 'GLN', + 'GLY', + 'HIS', + 'ILE', + 'LUE', + 'LYS', + 'MET', + 'PHE', + 'PRO', + 'SER', + 'THR', + 'TRP', + 'TYR', + 'VAL' + } + + resname_atr = unv._topology.resnames + return resname_atr.values[resid - 1] in std_resids + + +def rebuild_resid(resid: int, residue: mda.AtomGroup, sim_ph: float = 7.0) -> mda.AtomGroup: + """Rebuilds residue by replacing missing protons and adding a new proton + on the C terminus. Raises key error if class + has no value for that optimization.""" + + def fix_amino(amino: mda.AtomGroup, sys_ph: float = 7.0) -> mda.AtomGroup: + amino.write('resid.pdb', file_format='PDB') # Saving residue + fixer = PDBFixer(filename='resid.pdb') + fixer.findMissingResidues() + fixer.findMissingAtoms() + fixer.addMissingHydrogens(sys_ph) # Adding protons at pH value + + with open('resid_fixed.pdb', 'w', encoding='utf8') as file: + PDBFile.writeFile(fixer.topology, fixer.positions, file) + + res_fixed = mda.Universe('resid_fixed.pdb') + amino: mda.AtomGroup = res_fixed.select_atoms("resname *") + amino.guess_bonds() + return amino + + def get_new_pos(backbone: mda.AtomGroup, length: float) -> np.ndarray: + c_pos = backbone.select_atoms('name C').positions[0] + o_pos = backbone.select_atoms('name O').positions[0] + a_pos = backbone.select_atoms('name CA').positions[0] + o_pos = o_pos - c_pos # Translate coords such that C in at origin + a_pos = a_pos - c_pos + o_norm = o_pos/np.linalg.norm(o_pos) + a_norm = a_pos/np.linalg.norm(a_pos) + h_pos = -(o_norm + a_norm) + h_norm = h_pos/np.linalg.norm(h_pos) + h_norm = (h_norm * length) + c_pos + return h_norm + + def protonate_backbone(bkbone: mda.AtomGroup, length: float = 1.128) -> \ + Union[mda.AtomGroup, mda.Universe]: + mol_resid = atomgroup_to_mol(bkbone) + i: int = 0 + for atom in mol_resid.GetAtoms(): + i += atom.GetNumRadicalElectrons() + + if i > 0: + backbone = bkbone.select_atoms('backbone') + protonated: mda.Universe = mda.Universe.empty(n_atoms=bkbone.n_atoms + 1, + trajectory=True) + protonated.add_TopologyAttr('masses', np.append(bkbone.masses, [1])) + protonated.add_TopologyAttr('name', np.append(bkbone.names, ['Hc'])) + protonated.add_TopologyAttr('types', guess_types(protonated.atoms.names)) + protonated.add_TopologyAttr('elements', [guess_atom_element(atom) for + atom in protonated.atoms.names]) + new_pos = bkbone.positions + h_pos = get_new_pos(backbone, length) + protonated.atoms.positions = np.row_stack((new_pos, h_pos)) + return protonated + return bkbone + + if is_amino(residue.universe, resid): + step0: mda.AtomGroup = fix_amino(residue, sim_ph) + step1: mda.Universe = protonate_backbone(step0, length=1.128) + return step1.select_atoms("all") + + return residue diff --git a/mdsapt/sapt.py b/mdsapt/sapt.py index 66b083c..f0678fb 100644 --- a/mdsapt/sapt.py +++ b/mdsapt/sapt.py @@ -1,21 +1,26 @@ r""" -:mod:`mdsapt.sapt` -- Calculate SAPT energy between selections -============================================================== +:mod:`mdsapt.sapt` -- Tools for calculating SAPT energy from MD data +==================================================================== Sets up and runs `SAPT `_ calculations between the residues selected in the input file. -Required Input: +.. autofunction:: build_psi4_imput_str -- :class:`-mdsapt.reader.InputReader` -- :class:`-mdsapt.optimizer.Optimizer` +.. autofunction:: calc_sapt .. autoclass:: TrajectorySAPT :members: :inherited-members: + +.. autoclass:: DockingSAPT + :members: + :inherited-members: + """ +from typing import Dict, List, Set, Tuple, Optional, Final, Union, Any -from typing import Dict, List, Set +import logging import pandas as pd @@ -24,21 +29,79 @@ from MDAnalysis.analysis.base import AnalysisBase from MDAnalysis.topology.guessers import guess_types from MDAnalysis.converters.RDKit import atomgroup_to_mol +from MDAnalysis.lib.log import ProgressBar import psi4 -from rdkit import Chem +from pydantic import ValidationError -from .config import Config -from .optimizer import Optimizer, get_spin_multiplicity +from rdkit import Chem -import logging +from .config import Config, TrajectoryAnalysisConfig, DockingAnalysisConfig, \ + Psi4Config, SysLimitsConfig +from .repair import rebuild_resid, get_spin_multiplicity +from .utils.ensemble import Ensemble, EnsembleAtomGroup logger = logging.getLogger('mdsapt.sapt') +MHT_TO_KCALMOL: Final[float] = 627.509 + + +def build_psi4_input_str(resid: int, residue: mda.AtomGroup) -> str: + """ + Generates Psi4 input file the specified residue. Prepares amino acids for SAPT using + :class:`mdsapt.optimizer.Optimizer`. Adds charge and spin multiplicity to top of cooridnates. + """ + repaired_resid: mda.AtomGroup = rebuild_resid(resid, residue) + rd_mol = atomgroup_to_mol(repaired_resid) + + coords: str = f'{Chem.GetFormalCharge(rd_mol)} {get_spin_multiplicity(rd_mol)}' + for atom in repaired_resid.atoms: + coords += f'\n{atom.element} {atom.position[0]} {atom.position[1]} {atom.position[2]}' + return coords + + +def calc_sapt(psi4_input: str, psi4_cfg: Psi4Config, sys_cfg: SysLimitsConfig, + outfile: Optional[str]) -> Dict[str, float]: + """ + Runs SAPT on the molecules given in the input string. If `save_psi4_output` + is set to true the output will be saved as the given filename. + + Results are returned in a dictionary with the SAPT energy broken down by + type with the following keys. + + 1. SAPT TOTAL ENERGY + 2. SAPT ELST ENERGY + 3. SAPT EXCH ENERGY + 4. SAPT IND ENERGY + 5. SAPT DISP ENERGY + """ + dimer = psi4.geometry(psi4_input) + psi4.set_options(psi4_cfg.settings) + psi4.set_memory(sys_cfg.memory) + psi4.set_num_threads(sys_cfg.ncpus) + + if outfile is not None: + psi4.set_output_file(outfile) # Saves output file + + # Calculating SAPT + psi4.energy(f'{psi4_cfg.method}/{psi4_cfg.basis}', molecule=dimer) + + result: Dict[str, float] = { + 'SAPT TOTAL ENERGY': psi4.variable('SAPT TOTAL ENERGY') * MHT_TO_KCALMOL, + 'SAPT ELST ENERGY': psi4.variable('SAPT ELST ENERGY') * MHT_TO_KCALMOL, + 'SAPT EXCH ENERGY': psi4.variable('SAPT EXCH ENERGY') * MHT_TO_KCALMOL, + 'SAPT IND ENERGY': psi4.variable('SAPT IND ENERGY') * MHT_TO_KCALMOL, + 'SAPT DISP ENERGY': psi4.variable('SAPT DISP ENERGY') * MHT_TO_KCALMOL + } + + # Getting results + return result + class TrajectorySAPT(AnalysisBase): - """Handles iterating over MD trajectory frames, + """ + Handles iterating over MD trajectory frames, setting up SAPT calculations, and processing results. Results are stored in a Pandas :class:`DataFrame` following the @@ -46,92 +109,173 @@ class TrajectorySAPT(AnalysisBase): convention. """ + _cfg: Config _unv: mda.Universe _sel: Dict[int, mda.AtomGroup] - _sel_pairs: List[List[int]] - _mem: str - _cfg: Config - _opt: Optimizer - _save_psi_out: bool - _method: str - _basis: str - _settings: Dict[str, str] + _sel_pairs: List[Tuple[int, int]] + _res_dict: Dict[str, List[Any]] results: pd.DataFrame - _mht_to_kcalmol: float = 627.509 + _COL: Final[List[str]] = ['residues', 'time', 'total', 'electrostatic', + 'exchange', 'induction', 'dispersion'] + _SAPT_KEYS: Final[List[str]] = ['SAPT TOTAL ENERGY', 'SAPT ELST ENERGY', + 'SAPT EXCH ENERGY', 'SAPT IND ENERGY', + 'SAPT DISP ENERGY'] - def __init__(self, config: Config, optimizer: Optimizer, **universe_kwargs) -> None: - """Sets up Trajectory and residue selections. + def __init__(self, config: Config, **universe_kwargs) -> None: + """ + Sets up Trajectory and residue selections. :Arguments: *config* - :class:`mdsapt.config.Config containing data for running calculations - *optimizer* - :class:`mdsapt.optimizer.Optimizer` for preparing residues by replacing missing protons - and providing a balanced spin state. + :class:`mdsapt.config.Config` containing data for running calculations *universe_arguments* - keyword arguments for loading the trajectory into a MDAnalysis :class:`Universe ` + keyword arguments for loading the trajectory into a MDAnalysis + :class:`Universe ` """ - - self._unv = mda.Universe(str(config.analysis.topology), [str(path) for path in config.analysis.trajectories], - **universe_kwargs) + try: + # Ensuring config type is correct + if not isinstance(config.analysis, TrajectoryAnalysisConfig): + raise ValidationError("config.analysis.type is not trajectory", self.__class__) + except ValidationError as err: + logger.exception(err) + raise err + self._cfg = config + self._unv = config.analysis.create_universe(**universe_kwargs) elements = guess_types(self._unv.atoms.names) self._unv.add_TopologyAttr('elements', elements) - ag_sel: Set[int] = {i for pair in config.analysis.pairs for i in pair} - self._sel = {x: self._unv.select_atoms(f'resid {x} and protein') for x in ag_sel} + ag_sel: Set[int] = config.analysis.get_selections() + self._sel = { + x: self._unv.select_atoms(f'resid {x} and not (name OH2 or name H1 or name H2)') + for x in ag_sel + } + self._sel_pairs = config.analysis.pairs - self._mem = config.system_limits.memory + AnalysisBase.__init__(self, self._unv.trajectory) + + def _prepare(self) -> None: + self.results = pd.DataFrame(columns=self._COL) + self._res_dict = {x: [] for x in self._COL} + + def _single_frame(self) -> None: + outfile: Optional[str] = None + xyz_dict = {k: build_psi4_input_str(k, self._sel[k]) for k in self._sel.keys()} + for pair in self._sel_pairs: + coords = xyz_dict[pair[0]] + '\n--\n' + xyz_dict[pair[1]] + '\nunits angstrom' + + logger.info('Starting SAPT for %s', pair) + + if self._cfg.psi4.save_output: + outfile = f'sapt_{pair[0]}-{pair[1]}_{self._ts.time}.out' + + sapt: Dict[str, float] = calc_sapt(coords, self._cfg.psi4, + self._cfg.system_limits, + outfile) + result = [f'{pair[0]}-{pair[1]}', self._ts.time] + [sapt[x] for x in self._SAPT_KEYS] + + for i, pairstr in enumerate(result): + self._res_dict[self._COL[i]].append(pairstr) + + def _conclude(self) -> None: + for k in self._COL: + self.results[k] = self._res_dict[k] + + +class DockingSAPT: + """ + Handles running SAPT calculations on a collection of protein-ligand topologies. + + Results are stored in a Pandas :class:`DataFrame` following the + `"tidy dataframe" `_ + convention. + """ + + _cfg: Config + _ens: Ensemble + _sel: Dict[int, EnsembleAtomGroup] + _sel_pairs: List[Tuple[int, int]] + _COL: Final[List[str]] = ['structure', 'pair', 'total', 'electrostatic', + 'exchange', 'induction', 'dispersion'] + _key: str + key_name: Dict[str, str] + _pair_names: Dict[Tuple[int, int], str] + _SAPT_KEYS: Final[List[str]] = [ + 'SAPT TOTAL ENERGY', + 'SAPT ELST ENERGY', + 'SAPT EXCH ENERGY', + 'SAPT IND ENERGY', + 'SAPT DISP ENERGY' + ] + + def __init__(self, config: Config) -> None: + """ + Sets up ligand topology systems. + + :Arguments: + *config* + A :class:`mdsapt.config.Config` for a docking analysis. + """ self._cfg = config - self._opt = optimizer - self._save_psi_out = config.psi4.save_output - self._method = config.psi4.method - self._basis = config.psi4.basis - self._settings = config.psi4.settings - super(TrajectorySAPT, self).__init__(self._unv.trajectory) + try: + # Ensuring config type is correct + if not isinstance(config.analysis, DockingAnalysisConfig): + raise ValidationError("config.analysis.type is not docking") + except ValidationError as err: + logger.exception(err) + raise err - def _prepare(self) -> None: - self._col = ['residues', 'time', 'total', 'electrostatic', - 'exchange', 'induction', 'dispersion'] - self.results = pd.DataFrame(columns=self._col) - self._res_dict = {x: [] for x in self._col} + self._ens = self._cfg.analysis.build_ensemble() - def _get_psi_mol(self, key: int): - resid: mda.AtomGroup = self._opt.rebuild_resid(key, self._sel[key]) - rd_mol = atomgroup_to_mol(resid) + self._sel_pairs = self._cfg.analysis.pairs - coords: str = f'{Chem.GetFormalCharge(rd_mol)} {get_spin_multiplicity(rd_mol)}' - for atom in resid.atoms: - coords += f'\n{atom.element} {atom.position[0]} {atom.position[1]} {atom.position[2]}' - return coords + self._sel = { + k: self._ens.select_atoms(f'resid {k} and not (name OH2 or name H1 or name H2)') + for k in self._cfg.analysis.get_selections() + } + + def _prepare(self) -> None: + self.results = pd.DataFrame(columns=self._COL) + self._res_dict = {x: [] for x in self._COL} + self._key_names = {k: k.split("/")[-1].split(".")[0] for k in self._ens.keys()} + self._pair_names = {pair: f'{pair[0]}-{pair[1]}' for pair in self._sel_pairs} + + def _single_system(self) -> None: + xyz_dict = {k: build_psi4_input_str(k, self._sel[k][self._key]) for k in self._sel.keys()} + outfile: Optional[str] = None - def _single_frame(self) -> None: - xyz_dict = {k: self._get_psi_mol(k) for k in self._sel.keys()} for pair in self._sel_pairs: + coords = xyz_dict[pair[0]] + '\n--\n' + xyz_dict[pair[1]] + '\nunits angstrom' - dimer = psi4.geometry(coords) - psi4.set_options(self._settings) - psi4.set_memory(self._mem) - psi4.set_num_threads(self._cfg.system_limits.ncpus) logger.info(f'Starting SAPT for {pair}') - if self._save_psi_out: - psi4.set_output_file(f'sapt_{pair[0]}-{pair[1]}_{self._ts.time}.out') # Saves output file + if self._cfg.psi4.save_output: + outfile = f'sapt_{self._key_names[self._key]}_{self._pair_names[pair]}.out' - # Calculating SAPT - psi4.energy(f'{self._method}/{self._basis}', molecule=dimer) + sapt_result = calc_sapt(coords, self._cfg.psi4, self._cfg.system_limits, outfile) + result: List[Union[str, float]] = \ + [self._key_names[self._key], self._pair_names[pair]] + \ + [sapt_result[k] for k in self._SAPT_KEYS] - # Getting results - sapt_tot = psi4.variable('SAPT TOTAL ENERGY')*self._mht_to_kcalmol - sapt_col = psi4.variable('SAPT ELST ENERGY')*self._mht_to_kcalmol - sapt_exh = psi4.variable('SAPT EXCH ENERGY')*self._mht_to_kcalmol - sapt_ind = psi4.variable('SAPT IND ENERGY')*self._mht_to_kcalmol - sapt_dsp = psi4.variable('SAPT DISP ENERGY')*self._mht_to_kcalmol - - result = [f'{pair[0]}-{pair[1]}', self._ts.time, sapt_tot, sapt_col, sapt_exh, sapt_ind, sapt_dsp] - for r in range(len(result)): - self._res_dict[self._col[r]].append(result[r]) + for i, res in enumerate(result): + self._res_dict[self._COL[i]].append(res) def _conclude(self) -> None: - for k in self._col: + for k in self._COL: self.results[k] = self._res_dict[k] + + def run(self) -> None: + """ + Runs _single_universe on each system and _single_frame + on each frame in the system. + First iterates through keys of ensemble, then runs _setup_system + which defines the system and trajectory. Then iterates over + trajectory frames. + """ + logger.info("Setting up systems") + for self._key in ProgressBar(self._ens.keys(), verbose=True): + self._prepare() + self._single_system() + logger.info("Moving to next universe") + logger.info("Finishing up") + self._conclude() diff --git a/mdsapt/tests/__init__.py b/mdsapt/tests/__init__.py index e131175..36668aa 100644 --- a/mdsapt/tests/__init__.py +++ b/mdsapt/tests/__init__.py @@ -1,3 +1,4 @@ """ -Empty init file in case you choose a package besides PyTest such as Nose which may look for such a file. +Empty init file in case you choose a package +besides PyTest such as Nose which may look for such a file. """ diff --git a/mdsapt/tests/test_config.py b/mdsapt/tests/test_config.py index 9bd9768..0ca7118 100644 --- a/mdsapt/tests/test_config.py +++ b/mdsapt/tests/test_config.py @@ -1,25 +1,26 @@ +""" +Tests for the config objects +""" from pathlib import Path -from typing import Dict, Any, Tuple, List +from tempfile import mktemp +from typing import Dict, Any +import pydantic import pytest -from pydantic import ValidationError, FilePath +from pydantic import ValidationError from mdsapt.config import load_from_yaml_file, RangeFrameSelection, \ - DetailedTopologySelection, topology_selection_path, \ - TrajectoryAnalysisConfig + TrajectoryAnalysisConfig, DockingAnalysisConfig, TopologySelection +from mdsapt.utils.ensemble import Ensemble, EnsembleAtomGroup resources_dir = Path(__file__).parent / 'testing_resources' -setting_list: List[Tuple[str, Any]] = [ - ('trajectories', [f'{resources_dir}/test_read_error.dcd']), - ('frames', {'start': 1, 'stop': 120}), - ('frames', [1, 4, 6, 120]), - ('pairs', [(250, 251)]) -] - -def test_frame_range_selection(): +def test_frame_range_selection() -> None: + """ + Test frame selection object validator. + """ frame_range: Dict[str, int] = {'start': 2, 'step': 1, 'stop': 0} @@ -28,25 +29,214 @@ def test_frame_range_selection(): RangeFrameSelection(**frame_range) -@pytest.mark.parametrize('setting', setting_list) -def test_traj_analysis_config(setting: Tuple[str, Any]): - traj_analysis_dict: Dict[str, Any] = { - 'topology': f'{resources_dir}/testtop.psf', - 'trajectories': [f'{resources_dir}/testtraj.dcd'], - 'pairs': [(132, 152), (34, 152)], - 'frames': [1, 4, 6], - 'output': True - } +@pytest.mark.parametrize('key,var', [ + ('trajectories', [f'{resources_dir}/test_read_error.dcd']), + ('frames', {'start': 1, 'stop': 120}), + ('frames', [1, 4, 6, 120]), + ('pairs', [(250, 251)]) +]) +def test_traj_analysis_config(key: str, var: Any) -> None: + """ + Tests TrajectoryAnalysis config validation with different errors + """ + traj_analysis_dict: Dict[str, Any] = dict( + type='trajectory', + topology=f'{resources_dir}/testtop.psf', + trajectories=[f'{resources_dir}/testtraj.dcd'], + pairs=[(132, 152), (34, 152)], + frames=[1, 4, 6], + output=True + ) - traj_analysis_dict[setting[0]] = setting[1] + traj_analysis_dict[key] = var with pytest.raises(ValidationError): TrajectoryAnalysisConfig(**traj_analysis_dict) -def test_template_can_be_loaded(): +def test_traj_sel() -> None: + """ + Test getting set of selections + """ + traj_analysis_dict: Dict[str, Any] = dict( + type='trajectory', + topology=f'{resources_dir}/testtop.psf', + trajectories=[f'{resources_dir}/testtraj.dcd'], + pairs=[(132, 152), (34, 152)], + frames=[1, 4, 6], + output=True) + + cfg: TrajectoryAnalysisConfig = TrajectoryAnalysisConfig(**traj_analysis_dict) + assert {34, 132, 152} == cfg.get_selections() + + +@pytest.mark.parametrize('setting', [ + # Testing missing ligand + dict( + type='docking', + protein=f'{resources_dir}/docking_sep_test/2hnt.pdb', + pairs=[('L', 1)] + ), + + # Testing missing combined topologies + dict( + type='docking', + pairs=[('L', 1)] + ), + + # Testing separate with protein set to None + dict( + type='docking', + ligands=[f'{resources_dir}/docking_sep_test/15U0.pdb', + f'{resources_dir}/docking_sep_test/15U1.pdb', + f'{resources_dir}/docking_sep_test/98P_2.pdb'], + pairs=[('L', 1)] + ), + + # Testing separate with ligand set to None + dict( + type='docking', + protein=f'{resources_dir}/docking_sep_test/2hnt.pdb', + pairs=[('L', 1)] + ), + + # Testing combine with top set to none + dict( + type='docking', + pairs=[('L', 1)] + ), + + dict( + type='docking', + protein=f'{resources_dir}/docking_sep_test/2hnt.pdb', + ligands=[f'{resources_dir}/docking_sep_test/15U0.pdb', + f'{resources_dir}/docking_sep_test/15U1.pdb', + f'{resources_dir}/docking_sep_test/98P_2.pdb'], + pairs=[(400, 410)] + ), +]) +def test_dock_analysis_config(setting: Dict[str, Any]) -> None: + """ + Test docking analysis config validation + """ + with pytest.raises(ValidationError): + DockingAnalysisConfig(**setting) + + +def test_template_can_be_loaded() -> None: + """ + Tests that a trajectory analysis can be loaded from a yaml file + """ load_from_yaml_file(resources_dir / "test_input.yaml") -def test_load_from_yaml_fail(): + +def test_load_from_yaml_fail() -> None: + """ + Tests that errors are raised with an incorrect yaml is loaded + """ with pytest.raises(ValidationError): load_from_yaml_file(resources_dir / 'test_broken_input.yaml') + + +def test_topology_selection_parses_from_string() -> None: + """ + Test topology selection parses + """ + data: str = str(resources_dir / 'test_input.yaml') + result = pydantic.parse_obj_as(TopologySelection, data) + + assert result.path == resources_dir / 'test_input.yaml' + assert result.charge_overrides == {} + + +def test_topology_selection_parses_from_obj_with_overrides() -> None: + """ + Test alternative topology selection + """ + data = {'path': str(resources_dir / 'test_input.yaml'), 'charge_overrides': {'13': 3}} + result = pydantic.parse_obj_as(TopologySelection, data) + + assert result.path == resources_dir / 'test_input.yaml' + assert result.charge_overrides == {13: 3} + + +def test_topology_selection_parses_from_obj_without_overrides() -> None: + """ + Tests no charge overrides topology selection + """ + data = {'path': str(resources_dir / 'test_input.yaml')} + result = pydantic.parse_obj_as(TopologySelection, data) + + assert result.path == resources_dir / 'test_input.yaml' + assert result.charge_overrides == {} + + +def test_separated_docking_list() -> None: + """ + Test seperated docking list setup for correct ensemble + """ + config_dict: Dict[str, Any] = dict( + type='docking', + protein=resources_dir / 'docking_sep_test/2hnt.pdb', + ligands=[resources_dir / 'docking_sep_test/ligands/15U0.pdb', + resources_dir / 'docking_sep_test/ligands/15U1.pdb', + resources_dir / 'docking_sep_test/ligands/98P_1.pdb'], + pairs=[(13, 18)], + output=mktemp(), + ) + + cfg: DockingAnalysisConfig = DockingAnalysisConfig(**config_dict) + ens: Ensemble = cfg.build_ensemble() + assert len(ens) == 3 + ligands: EnsembleAtomGroup = ens.select_atoms('resid -1') + assert all((len(ag) != 0 for ag in ligands.values())) + + +def test_seperated_docking_dir() -> None: + """ + Test seperated docking directory of ligands for correct ensemble + """ + config_dict: Dict[str, Any] = dict( + type='docking', + protein=resources_dir / 'docking_sep_test/2hnt.pdb', + ligands=resources_dir / 'docking_sep_test/ligands', + pairs=[(13, 18)], + output=mktemp(), + ) + + cfg: DockingAnalysisConfig = DockingAnalysisConfig(**config_dict) + ens: Ensemble = cfg.build_ensemble() + assert len(ens) == 7 + + +def test_combined_docking_list() -> None: + """ + Test combined topologies list ensemble + """ + config_dict: Dict[str, Any] = dict( + type='docking', + combined_topologies=[resources_dir / 'docking_merged_test/2hnt_15U0.pdb', + resources_dir / 'docking_merged_test/2hnt_98P.pdb'], + pairs=[(13, 18)], + output=mktemp(), + ) + + cfg: DockingAnalysisConfig = DockingAnalysisConfig(**config_dict) + ens: Ensemble = cfg.build_ensemble() + assert len(ens) == 2 + + +def test_combined_docking_dir() -> None: + """ + Test combined topologies given in a directory + """ + config_dict: Dict[str, Any] = dict( + type='docking', + combined_topologies=resources_dir / 'docking_merged_test', + pairs=[(13, 18)], + output=mktemp(), + ) + + cfg: DockingAnalysisConfig = DockingAnalysisConfig(**config_dict) + ens: Ensemble = cfg.build_ensemble() + assert len(ens) == 2 diff --git a/mdsapt/tests/test_ensemble.py b/mdsapt/tests/test_ensemble.py new file mode 100644 index 0000000..970c4a2 --- /dev/null +++ b/mdsapt/tests/test_ensemble.py @@ -0,0 +1,38 @@ +""" +Tests for Ensemble framework +""" +from pathlib import Path + +from ..utils.ensemble import Ensemble + +resources_dir = Path(__file__).parent / 'testing_resources' + +working_docking_settings = dict( + type='docking', + protein=f'{resources_dir}/docking_sep_test/2hnt.pdb', + ligands=[f'{resources_dir}/docking_sep_test/ligands/15U0.pdb', + f'{resources_dir}/docking_sep_test/ligands/15U1.pdb', + f'{resources_dir}/docking_sep_test/ligands/98P_2.pdb'], + pairs=[(3, 14)] +) + + +def test_list_of_merged() -> None: + """ + Test loading merged + """ + merged_list = [f'{resources_dir}/docking_merged_test/2hnt_15U0.pdb', + f'{resources_dir}/docking_merged_test/2hnt_98P.pdb'] + + ens: Ensemble = Ensemble.build_from_files(merged_list) + assert all(k in merged_list for k in ens.keys()) + + +def test_dir_of_merged() -> None: + """ + Test loading a directory of merged + """ + ens: Ensemble = Ensemble.build_from_dir(Path(f'{resources_dir}/docking_merged_test')) + + assert len(ens) == 2 + assert f'{ens}' == "" diff --git a/mdsapt/tests/test_optimizer.py b/mdsapt/tests/test_optimizer.py deleted file mode 100644 index 4cfc1cc..0000000 --- a/mdsapt/tests/test_optimizer.py +++ /dev/null @@ -1,54 +0,0 @@ -import numpy as np -from numpy.testing import assert_array_almost_equal -import pytest - - -import os - -import MDAnalysis as mda - -from ..optimizer import Optimizer -from ..config import Config, load_from_yaml_file - - -class TestOptimizer(object): - - def test_prepare_resids(self): - settings: Config = load_from_yaml_file( - os.path.join(os.getcwd(), 'mdsapt', 'tests', 'testing_resources', 'test_input.yaml')) - settings.analysis.pairs = [(11, 214)] - Unv = mda.Universe(str(settings.analysis.topology), [str(path) for path in settings.analysis.trajectories]) - Opt: Optimizer = Optimizer(settings) - - r11: mda.AtomGroup = Unv.select_atoms('resid 11') - - r11_fixed: mda.AtomGroup = Opt.rebuild_resid(11, r11) - assert_array_almost_equal(r11.select_atoms(f'name CA').positions, r11_fixed.select_atoms(f'name CA').positions, decimal=3) - assert_array_almost_equal(r11.select_atoms(f'name N').positions, r11_fixed.select_atoms(f'name N').positions, decimal=3) - assert_array_almost_equal(r11.select_atoms(f'name O').positions, r11_fixed.select_atoms(f'name O').positions, decimal=3) - assert_array_almost_equal(r11.select_atoms(f'name C').positions, r11_fixed.select_atoms(f'name C').positions, decimal=3) - - def test_prepare_end(self): - settings: Config = load_from_yaml_file( - os.path.join(os.getcwd(), 'mdsapt', 'tests', 'testing_resources', 'test_input.yaml')) - Unv = mda.Universe(str(settings.analysis.topology), [str(path) for path in settings.analysis.trajectories]) - settings.analysis.pairs = [(1, 214)] - Opt: Optimizer = Optimizer(settings) - Opt._resids[214] = Unv.select_atoms('resid 214') - - r215 = Unv.select_atoms('resid 214') - r215_fixed = Opt.rebuild_resid(214, r215) - assert len(r215_fixed.select_atoms('name Hc')) == 0 - - def test_non_amino(self): - settings: Config = load_from_yaml_file( - os.path.join(os.getcwd(), 'mdsapt', 'tests', 'testing_resources', 'test_input.yaml')) - settings.analysis.pairs = [(126, 214)] - Unv = mda.Universe(str(settings.analysis.topology), [str(path) for path in settings.analysis.trajectories]) - Opt: Optimizer = Optimizer(settings) - Opt: Optimizer = Optimizer(settings) - Opt._resids[126] = Unv.select_atoms('resid 126') - - r126 = Unv.select_atoms('resid 126') - r126_fixed = Opt.rebuild_resid(126, r126) - assert len(r126_fixed.select_atoms('name Hc')) == 0 diff --git a/mdsapt/tests/test_repair.py b/mdsapt/tests/test_repair.py new file mode 100644 index 0000000..77674be --- /dev/null +++ b/mdsapt/tests/test_repair.py @@ -0,0 +1,56 @@ +""" +Tests for the repair functions +""" +from pathlib import Path + +from numpy.testing import assert_array_almost_equal + +import MDAnalysis as mda + +from ..repair import rebuild_resid + +resources_dir = Path(__file__).parent / 'testing_resources' + +unv: mda.Universe = mda.Universe(f'{resources_dir}/testtop.psf', + f'{resources_dir}/testtraj.dcd') + + +class TestRepair: + """ + Test object for functions + """ + + def test_prepare_resids(self) -> None: + """ + Tests that a residue is correctly repaired. + """ + r11: mda.AtomGroup = unv.select_atoms('resid 11') + r11_fixed: mda.AtomGroup = rebuild_resid(11, r11) + assert_array_almost_equal(r11.select_atoms('name CA').positions, + r11_fixed.select_atoms('name CA').positions, + decimal=3) + assert_array_almost_equal(r11.select_atoms('name N').positions, + r11_fixed.select_atoms('name N').positions, + decimal=3) + assert_array_almost_equal(r11.select_atoms('name O').positions, + r11_fixed.select_atoms('name O').positions, + decimal=3) + assert_array_almost_equal(r11.select_atoms('name C').positions, + r11_fixed.select_atoms('name C').positions, + decimal=3) + + def test_prepare_end(self) -> None: + """ + Tests last amino acid in chain to ensure it doesn't cap its carboxyl terminus. + """ + r215 = unv.select_atoms('resid 214') + r215_fixed = rebuild_resid(214, r215) + assert len(r215_fixed.select_atoms('name Hc')) == 0 + + def test_non_amino(self) -> None: + """ + Tests non amino acid being passed into rebuild_resid + """ + r126 = unv.select_atoms('resid 126') + r126_fixed = rebuild_resid(126, r126) + assert len(r126_fixed.select_atoms('name Hc')) == 0 diff --git a/mdsapt/tests/test_sapt.py b/mdsapt/tests/test_sapt.py index 0483cba..71c39cf 100644 --- a/mdsapt/tests/test_sapt.py +++ b/mdsapt/tests/test_sapt.py @@ -1,31 +1,55 @@ -import pytest - +""" +Tests for the SAPT analysis objects +""" import os -import MDAnalysis as mda +import MDAnalysis from MDAnalysis.topology.guessers import guess_types from ..config import Config, load_from_yaml_file -from ..sapt import TrajectorySAPT -from ..optimizer import Optimizer +from ..sapt import TrajectorySAPT, DockingSAPT -class TestSAPT(object): +class TestSAPT: + """ + Test object for SAPT analysis + """ + traj_settings: Config + dock_settings: Config + unv: MDAnalysis.Universe - def setup(self): - self.settings: Config = load_from_yaml_file( + def setup(self) -> None: + """ + Sets up system and config for other tests + """ + self.traj_settings = load_from_yaml_file( os.path.join(os.getcwd(), 'mdsapt', 'tests', 'testing_resources', 'test_input.yaml')) - self.opt = Optimizer(self.settings) - self.Unv = mda.Universe(str(self.settings.analysis.topology), - [str(path) for path in self.settings.analysis.trajectories]) - elements = guess_types(self.Unv.atoms.names) - self.Unv.add_TopologyAttr('elements', elements) + self.dock_settings = load_from_yaml_file( + os.path.join(os.getcwd(), 'mdsapt', 'tests', 'testing_resources', 'docking_in.yaml')) + self.unv = self.traj_settings.analysis.create_universe() + elements = guess_types(self.unv.atoms.names) + self.unv.add_TopologyAttr('elements', elements) - def test_run_sapt(self): - SAPT12 = TrajectorySAPT(self.settings, self.opt) - SAPT12.run(1, 2) - cols_act = SAPT12.results.columns - cols_exp = ['residues', 'time', 'total', 'electrostatic', 'exchange', 'induction', 'dispersion'] + def test_run_traj_sapt(self) -> None: + """ + Test running trajectory SAPT + """ + sapt12 = TrajectorySAPT(self.traj_settings) + sapt12.run(1, 2) + cols_act = sapt12.results.columns + cols_exp = ['residues', 'time', 'total', 'electrostatic', + 'exchange', 'induction', 'dispersion'] assert (len(cols_act) == len(cols_exp)) - assert all([cols_act[i] == cols_exp[i] for i in range(len(cols_act))]) - SAPT12.results.to_csv('sapt_test.csv') + assert all((cols_act[i] == cols_exp[i] for i in range(len(cols_act)))) + sapt12.results.to_csv('sapt_test.csv') + + def test_run_dock_sapt(self) -> None: + """ + Test running docking SAPT + """ + docking = DockingSAPT(self.dock_settings) + docking.run() + cols_act = docking.results.columns + cols_exp = ['structure', 'pair', 'total', 'electrostatic', + 'exchange', 'induction', 'dispersion'] + assert (all((cols_act[i] == cols_exp[i] for i in range(len(cols_act))))) diff --git a/mdsapt/tests/testing_resources/docking_in.yaml b/mdsapt/tests/testing_resources/docking_in.yaml new file mode 100644 index 0000000..cfc13c6 --- /dev/null +++ b/mdsapt/tests/testing_resources/docking_in.yaml @@ -0,0 +1,20 @@ +psi4: + method: 'sapt0' + basis: 'jun-cc-pvdz' + save_output: true + settings: + reference: 'rhf' +simulation: + ph: 7.0 + charge_guesser: 'standard' + # charge_guesser: 'rdkit' # to use rdkit. Make sure it is installed first. +system_limits: + ncpus: 5 + memory: '1GB' +analysis: + ### This section is for running TrajectorySAPT. To run other types of analyses, see below. + type: 'docking' + combined_topologies: 'mdsapt/tests/testing_resources/docking_merged_test' + pairs: + - [11, 119] + output: 'dock_out.csv' \ No newline at end of file diff --git a/mdsapt/tests/testing_resources/docking_merged_test/2hnt_15U0.pdb b/mdsapt/tests/testing_resources/docking_merged_test/2hnt_15U0.pdb new file mode 100644 index 0000000..667288d --- /dev/null +++ b/mdsapt/tests/testing_resources/docking_merged_test/2hnt_15U0.pdb @@ -0,0 +1,2645 @@ +REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0 +ATOM 1 N ALA L 1B 13.700 -10.534 -0.796 1.00 32.28 2hnt N +ATOM 2 HN1 ALA L 1B 13.572 -9.884 -0.020 1.00 0.00 2hnt H +ATOM 3 HN2 ALA L 1B 14.531 -10.287 -1.333 1.00 0.00 2hnt H +ATOM 4 HN3 ALA L 1B 13.982 -11.451 -0.450 1.00 0.00 2hnt H +ATOM 5 CA ALA L 1B 12.524 -10.658 -1.691 1.00 32.29 2hnt C +ATOM 6 C ALA L 1B 11.153 -10.854 -1.031 1.00 31.31 2hnt C +ATOM 7 O ALA L 1B 10.131 -10.616 -1.704 1.00 31.90 2hnt O +ATOM 8 CB ALA L 1B 12.715 -11.625 -2.846 1.00 32.81 2hnt C +ATOM 9 N ASP L 1A 11.090 -11.158 0.217 1.00 29.87 2hnt N +ATOM 10 HN ASP L 1A 11.982 -11.348 0.674 1.00 0.00 2hnt H +ATOM 11 CA ASP L 1A 9.908 -11.266 1.063 1.00 28.87 2hnt C +ATOM 12 C ASP L 1A 10.216 -10.309 2.232 1.00 27.27 2hnt C +ATOM 13 O ASP L 1A 9.609 -10.450 3.284 1.00 27.01 2hnt O +ATOM 14 CB ASP L 1A 9.694 -12.706 1.476 1.00 33.00 2hnt C +ATOM 15 CG ASP L 1A 8.351 -13.244 1.931 1.00 33.76 2hnt C +ATOM 16 OD1 ASP L 1A 7.636 -13.736 1.024 0.01 33.54 2hnt O +ATOM 17 OD2 ASP L 1A 8.010 -13.342 3.131 1.00 33.52 2hnt O +ATOM 18 N CYS L 1 11.115 -9.369 1.983 1.00 25.89 2hnt N +ATOM 19 HN CYS L 1 11.551 -9.384 1.061 1.00 0.00 2hnt H +ATOM 20 CA CYS L 1 11.549 -8.301 2.907 1.00 24.09 2hnt C +ATOM 21 C CYS L 1 10.435 -7.348 3.258 1.00 23.44 2hnt C +ATOM 22 O CYS L 1 9.773 -6.982 2.279 1.00 24.00 2hnt O +ATOM 23 CB CYS L 1 12.782 -7.546 2.408 1.00 20.26 2hnt C +ATOM 24 SG CYS L 1 12.365 -6.149 1.256 1.00 17.87 2hnt S +ATOM 25 N GLY L 2 10.182 -7.040 4.485 1.00 22.86 2hnt N +ATOM 26 HN GLY L 2 10.723 -7.540 5.190 1.00 0.00 2hnt H +ATOM 27 CA GLY L 2 9.229 -6.076 4.987 1.00 22.16 2hnt C +ATOM 28 C GLY L 2 7.803 -6.438 5.273 1.00 21.95 2hnt C +ATOM 29 O GLY L 2 7.001 -5.590 5.720 1.00 21.96 2hnt O +ATOM 30 N LEU L 3 7.418 -7.620 4.869 1.00 22.08 2hnt N +ATOM 31 HN LEU L 3 8.128 -8.208 4.432 1.00 0.00 2hnt H +ATOM 32 CA LEU L 3 6.057 -8.193 4.980 1.00 22.21 2hnt C +ATOM 33 C LEU L 3 6.063 -8.846 6.335 1.00 22.68 2hnt C +ATOM 34 O LEU L 3 7.090 -9.481 6.647 1.00 24.16 2hnt O +ATOM 35 CB LEU L 3 5.904 -9.170 3.809 1.00 22.88 2hnt C +ATOM 36 CG LEU L 3 5.903 -8.489 2.442 1.00 23.80 2hnt C +ATOM 37 CD1 LEU L 3 6.161 -9.496 1.348 1.00 23.51 2hnt C +ATOM 38 CD2 LEU L 3 4.503 -7.859 2.354 1.00 24.87 2hnt C +ATOM 39 N ARG L 4 4.998 -8.857 7.060 1.00 22.61 2hnt N +ATOM 40 HN ARG L 4 4.098 -8.520 6.717 1.00 0.00 2hnt H +ATOM 41 CA ARG L 4 5.179 -9.401 8.442 1.00 22.70 2hnt C +ATOM 42 C ARG L 4 4.125 -10.434 8.722 1.00 23.88 2hnt C +ATOM 43 O ARG L 4 2.876 -10.280 8.741 1.00 23.93 2hnt O +ATOM 44 CB ARG L 4 5.469 -8.134 9.208 1.00 20.00 2hnt C +ATOM 45 CG ARG L 4 5.246 -8.086 10.682 1.00 20.98 2hnt C +ATOM 46 CD ARG L 4 5.414 -6.724 11.260 1.00 19.36 2hnt C +ATOM 47 NE ARG L 4 4.798 -5.723 10.421 1.00 19.88 2hnt N +ATOM 48 HE ARG L 4 4.996 -5.668 9.422 1.00 0.00 2hnt H +ATOM 49 CZ ARG L 4 3.946 -4.862 11.023 1.00 20.36 2hnt C +ATOM 50 NH1 ARG L 4 3.711 -4.912 12.319 1.00 19.68 2hnt N +ATOM 51 1HH1 ARG L 4 3.069 -4.263 12.773 1.00 0.00 2hnt H +ATOM 52 2HH1 ARG L 4 4.211 -5.601 12.880 1.00 0.00 2hnt H +ATOM 53 NH2 ARG L 4 3.292 -3.961 10.289 1.00 20.41 2hnt N +ATOM 54 1HH2 ARG L 4 2.650 -3.312 10.743 1.00 0.00 2hnt H +ATOM 55 2HH2 ARG L 4 3.474 -3.922 9.286 1.00 0.00 2hnt H +ATOM 56 N PRO L 5 4.671 -11.659 8.841 1.00 24.49 2hnt N +ATOM 57 CA PRO L 5 3.878 -12.862 9.113 1.00 24.64 2hnt C +ATOM 58 C PRO L 5 2.699 -12.624 10.018 1.00 24.56 2hnt C +ATOM 59 O PRO L 5 1.578 -13.002 9.650 1.00 25.36 2hnt O +ATOM 60 CB PRO L 5 4.876 -13.931 9.517 1.00 24.62 2hnt C +ATOM 61 CG PRO L 5 6.248 -13.445 9.173 1.00 24.53 2hnt C +ATOM 62 CD PRO L 5 6.104 -11.983 8.793 1.00 24.80 2hnt C +ATOM 63 N LEU L 6 2.819 -11.956 11.137 1.00 24.16 2hnt N +ATOM 64 HN LEU L 6 3.729 -11.604 11.433 1.00 0.00 2hnt H +ATOM 65 CA LEU L 6 1.637 -11.721 11.954 1.00 23.90 2hnt C +ATOM 66 C LEU L 6 0.838 -10.465 11.570 1.00 24.04 2hnt C +ATOM 67 O LEU L 6 -0.051 -10.028 12.312 1.00 24.88 2hnt O +ATOM 68 CB LEU L 6 2.065 -11.739 13.430 1.00 23.80 2hnt C +ATOM 69 CG LEU L 6 1.996 -13.128 14.057 1.00 22.79 2hnt C +ATOM 70 CD1 LEU L 6 3.119 -14.048 13.579 1.00 22.36 2hnt C +ATOM 71 CD2 LEU L 6 2.091 -13.091 15.584 1.00 21.93 2hnt C +ATOM 72 N PHE L 7 1.093 -9.865 10.405 1.00 23.39 2hnt N +ATOM 73 HN PHE L 7 1.837 -10.204 9.795 1.00 0.00 2hnt H +ATOM 74 CA PHE L 7 0.269 -8.694 10.018 1.00 22.44 2hnt C +ATOM 75 C PHE L 7 0.017 -8.571 8.498 1.00 22.61 2hnt C +ATOM 76 O PHE L 7 -1.093 -8.823 8.012 1.00 23.25 2hnt O +ATOM 77 CB PHE L 7 0.926 -7.385 10.473 1.00 19.40 2hnt C +ATOM 78 CG PHE L 7 1.035 -7.254 11.998 1.00 15.07 2hnt C +ATOM 79 CD1 PHE L 7 -0.065 -6.828 12.758 1.00 12.69 2hnt C +ATOM 80 CD2 PHE L 7 2.242 -7.557 12.636 1.00 13.98 2hnt C +ATOM 81 CE1 PHE L 7 0.045 -6.715 14.150 1.00 13.18 2hnt C +ATOM 82 CE2 PHE L 7 2.352 -7.443 14.026 1.00 12.78 2hnt C +ATOM 83 CZ PHE L 7 1.254 -7.023 14.784 1.00 12.59 2hnt C +ATOM 84 N GLU L 8 1.045 -8.212 7.747 1.00 22.53 2hnt N +ATOM 85 HN GLU L 8 1.963 -8.105 8.180 1.00 0.00 2hnt H +ATOM 86 CA GLU L 8 0.899 -7.961 6.294 1.00 22.99 2hnt C +ATOM 87 C GLU L 8 0.561 -9.248 5.519 1.00 24.21 2hnt C +ATOM 88 O GLU L 8 -0.019 -9.202 4.424 1.00 24.69 2hnt O +ATOM 89 CB GLU L 8 2.182 -7.351 5.713 1.00 22.53 2hnt C +ATOM 90 CG GLU L 8 2.236 -5.819 5.827 1.00 23.77 2hnt C +ATOM 91 CD GLU L 8 2.629 -5.336 7.226 1.00 24.31 2hnt C +ATOM 92 OE1 GLU L 8 3.316 -6.102 8.000 1.00 24.26 2hnt O +ATOM 93 OE2 GLU L 8 2.275 -4.166 7.635 1.00 23.54 2hnt O +ATOM 94 N LYS L 9 0.921 -10.393 6.088 1.00 24.78 2hnt N +ATOM 95 HN LYS L 9 1.385 -10.373 6.996 1.00 0.00 2hnt H +ATOM 96 CA LYS L 9 0.664 -11.701 5.434 1.00 25.38 2hnt C +ATOM 97 C LYS L 9 -0.762 -12.205 5.756 1.00 25.61 2hnt C +ATOM 98 O LYS L 9 -1.415 -12.859 4.932 1.00 25.71 2hnt O +ATOM 99 CB LYS L 9 1.689 -12.756 5.876 1.00 25.22 2hnt C +ATOM 100 CG LYS L 9 3.138 -12.430 5.475 1.00 23.00 2hnt C +ATOM 101 CD LYS L 9 3.415 -12.600 3.975 1.00 23.92 2hnt C +ATOM 102 CE LYS L 9 4.861 -13.007 3.665 1.00 25.68 2hnt C +ATOM 103 NZ LYS L 9 5.151 -13.047 2.221 1.00 25.58 2hnt N +ATOM 104 HZ1 LYS L 9 6.113 -13.318 2.015 1.00 0.00 2hnt H +ATOM 105 HZ2 LYS L 9 4.920 -12.157 1.779 1.00 0.00 2hnt H +ATOM 106 HZ3 LYS L 9 4.490 -13.652 1.734 1.00 0.00 2hnt H +ATOM 107 N LYS L 10 -1.218 -11.903 6.960 1.00 25.66 2hnt N +ATOM 108 HN LYS L 10 -0.598 -11.415 7.606 1.00 0.00 2hnt H +ATOM 109 CA LYS L 10 -2.589 -12.241 7.416 1.00 26.20 2hnt C +ATOM 110 C LYS L 10 -3.516 -11.081 7.051 1.00 27.06 2hnt C +ATOM 111 O LYS L 10 -4.411 -10.777 7.852 1.00 26.84 2hnt O +ATOM 112 CB LYS L 10 -2.649 -12.286 8.942 1.00 26.23 2hnt C +ATOM 113 CG LYS L 10 -2.096 -13.551 9.576 1.00 26.92 2hnt C +ATOM 114 CD LYS L 10 -2.487 -13.647 11.050 1.00 27.90 2hnt C +ATOM 115 CE LYS L 10 -2.485 -15.071 11.591 1.00 27.85 2hnt C +ATOM 116 NZ LYS L 10 -3.253 -15.202 12.837 1.00 27.90 2hnt N +ATOM 117 HZ1 LYS L 10 -3.252 -16.156 13.199 1.00 0.00 2hnt H +ATOM 118 HZ2 LYS L 10 -4.205 -14.856 12.719 1.00 0.00 2hnt H +ATOM 119 HZ3 LYS L 10 -2.924 -14.542 13.541 1.00 0.00 2hnt H +ATOM 120 N SER L 11 -3.154 -10.421 5.960 1.00 28.30 2hnt N +ATOM 121 HN SER L 11 -2.392 -10.769 5.378 1.00 0.00 2hnt H +ATOM 122 CA SER L 11 -3.866 -9.172 5.592 1.00 29.04 2hnt C +ATOM 123 C SER L 11 -4.331 -8.542 6.916 1.00 29.28 2hnt C +ATOM 124 O SER L 11 -5.540 -8.682 7.166 1.00 29.80 2hnt O +ATOM 125 CB SER L 11 -4.990 -9.322 4.599 1.00 29.76 2hnt C +ATOM 126 OG SER L 11 -4.430 -9.572 3.288 1.00 33.07 2hnt O +ATOM 127 HG SER L 11 -5.138 -9.667 2.662 1.00 0.00 2hnt H +ATOM 128 N LEU L 12 -3.386 -8.006 7.673 1.00 28.93 2hnt N +ATOM 129 HN LEU L 12 -2.425 -8.035 7.332 1.00 0.00 2hnt H +ATOM 130 CA LEU L 12 -3.637 -7.374 8.972 1.00 28.95 2hnt C +ATOM 131 C LEU L 12 -2.975 -6.030 9.263 1.00 28.73 2hnt C +ATOM 132 O LEU L 12 -2.204 -5.476 8.450 1.00 28.47 2hnt O +ATOM 133 CB LEU L 12 -3.491 -8.466 10.050 1.00 28.64 2hnt C +ATOM 134 CG LEU L 12 -4.832 -8.653 10.765 1.00 28.47 2hnt C +ATOM 135 CD1 LEU L 12 -4.850 -9.742 11.807 1.00 28.26 2hnt C +ATOM 136 CD2 LEU L 12 -5.110 -7.277 11.402 1.00 29.35 2hnt C +ATOM 137 N GLU L 13 -3.390 -5.384 10.352 1.00 28.65 2hnt N +ATOM 138 HN GLU L 13 -4.071 -5.822 10.972 1.00 0.00 2hnt H +ATOM 139 CA GLU L 13 -2.874 -4.047 10.665 1.00 29.30 2hnt C +ATOM 140 C GLU L 13 -2.606 -3.719 12.119 1.00 28.66 2hnt C +ATOM 141 O GLU L 13 -3.379 -4.196 12.975 1.00 28.98 2hnt O +ATOM 142 CB GLU L 13 -3.850 -2.944 10.267 1.00 33.71 2hnt C +ATOM 143 CG GLU L 13 -3.566 -2.122 9.003 1.00 38.33 2hnt C +ATOM 144 CD GLU L 13 -4.401 -0.853 9.013 1.00 41.62 2hnt C +ATOM 145 OE1 GLU L 13 -4.200 -0.198 10.071 1.00 42.83 2hnt O +ATOM 146 OE2 GLU L 13 -5.280 -0.650 8.183 1.00 43.24 2hnt O +ATOM 147 N ASP L 14 -1.558 -2.923 12.349 1.00 27.66 2hnt N +ATOM 148 HN ASP L 14 -0.970 -2.559 11.599 1.00 0.00 2hnt H +ATOM 149 CA ASP L 14 -1.314 -2.608 13.782 1.00 26.94 2hnt C +ATOM 150 C ASP L 14 -2.014 -1.299 14.140 1.00 26.64 2hnt C +ATOM 151 O ASP L 14 -2.555 -0.504 13.367 1.00 27.06 2hnt O +ATOM 152 CB ASP L 14 0.074 -2.875 14.290 1.00 24.89 2hnt C +ATOM 153 CG ASP L 14 1.229 -2.301 13.507 1.00 24.73 2hnt C +ATOM 154 OD1 ASP L 14 1.289 -1.054 13.416 1.00 22.84 2hnt O +ATOM 155 OD2 ASP L 14 2.084 -3.076 13.030 1.00 24.85 2hnt O +ATOM 156 N LYS L 14A -2.149 -1.124 15.433 1.00 26.26 2hnt N +ATOM 157 HN LYS L 14A -1.769 -1.855 16.034 1.00 0.00 2hnt H +ATOM 158 CA LYS L 14A -2.785 0.005 16.102 1.00 25.81 2hnt C +ATOM 159 C LYS L 14A -2.275 1.417 15.804 1.00 24.87 2hnt C +ATOM 160 O LYS L 14A -2.952 2.339 16.354 1.00 24.84 2hnt O +ATOM 161 CB LYS L 14A -2.668 -0.317 17.621 1.00 25.79 2hnt C +ATOM 162 CG LYS L 14A -1.421 0.282 18.272 0.01 25.69 2hnt C +ATOM 163 CD LYS L 14A -1.532 0.235 19.790 0.01 25.65 2hnt C +ATOM 164 CE LYS L 14A -0.504 1.110 20.475 0.01 25.63 2hnt C +ATOM 165 NZ LYS L 14A -0.703 1.091 21.947 0.01 25.59 2hnt N +ATOM 166 HZ1 LYS L 14A -0.010 1.681 22.409 1.00 0.00 2hnt H +ATOM 167 HZ2 LYS L 14A -0.700 0.141 22.318 1.00 0.00 2hnt H +ATOM 168 HZ3 LYS L 14A -1.655 1.352 22.204 1.00 0.00 2hnt H +ATOM 169 N THR L 14B -1.172 1.665 15.106 1.00 23.49 2hnt N +ATOM 170 HN THR L 14B -0.660 0.868 14.727 1.00 0.00 2hnt H +ATOM 171 CA THR L 14B -0.647 2.993 14.846 1.00 22.73 2hnt C +ATOM 172 C THR L 14B 0.037 3.084 13.476 1.00 21.80 2hnt C +ATOM 173 O THR L 14B 0.620 4.138 13.148 1.00 21.39 2hnt O +ATOM 174 CB THR L 14B 0.314 3.753 15.855 1.00 23.72 2hnt C +ATOM 175 OG1 THR L 14B 1.409 2.865 16.157 1.00 22.68 2hnt O +ATOM 176 HG1 THR L 14B 1.984 3.320 16.761 1.00 0.00 2hnt H +ATOM 177 CG2 THR L 14B -0.286 4.371 17.135 1.00 24.56 2hnt C +ATOM 178 N GLU L 14C -0.133 2.021 12.737 1.00 21.39 2hnt N +ATOM 179 HN GLU L 14C -0.634 1.209 13.097 1.00 0.00 2hnt H +ATOM 180 CA GLU L 14C 0.417 2.024 11.370 1.00 21.59 2hnt C +ATOM 181 C GLU L 14C -0.425 2.888 10.460 1.00 22.96 2hnt C +ATOM 182 O GLU L 14C 0.141 3.270 9.408 1.00 22.80 2hnt O +ATOM 183 CB GLU L 14C 0.520 0.625 10.896 1.00 20.42 2hnt C +ATOM 184 CG GLU L 14C 0.721 0.113 9.488 1.00 19.84 2hnt C +ATOM 185 CD GLU L 14C -0.142 -1.139 9.342 1.00 19.79 2hnt C +ATOM 186 OE1 GLU L 14C -0.833 -1.573 10.259 1.00 18.10 2hnt O +ATOM 187 OE2 GLU L 14C 0.095 -1.653 8.233 1.00 21.07 2hnt O +ATOM 188 N ARG L 14D -1.685 3.194 10.793 1.00 24.81 2hnt N +ATOM 189 HN ARG L 14D -2.079 2.812 11.653 1.00 0.00 2hnt H +ATOM 190 CA ARG L 14D -2.519 4.072 9.946 1.00 26.32 2hnt C +ATOM 191 C ARG L 14D -1.943 5.508 10.045 1.00 26.18 2hnt C +ATOM 192 O ARG L 14D -1.910 6.150 8.953 1.00 26.91 2hnt O +ATOM 193 CB ARG L 14D -4.031 4.104 10.038 1.00 29.81 2hnt C +ATOM 194 CG ARG L 14D -4.956 3.068 9.452 1.00 32.16 2hnt C +ATOM 195 CD ARG L 14D -6.275 3.563 8.933 0.01 35.27 2hnt C +ATOM 196 NE ARG L 14D -6.064 4.598 7.933 1.00 38.65 2hnt N +ATOM 197 HE ARG L 14D -5.338 4.421 7.239 1.00 0.00 2hnt H +ATOM 198 CZ ARG L 14D -6.723 5.757 7.829 1.00 39.78 2hnt C +ATOM 199 NH1 ARG L 14D -7.824 5.980 8.542 1.00 40.59 2hnt N +ATOM 200 1HH1 ARG L 14D -8.123 5.253 9.193 1.00 0.00 2hnt H +ATOM 201 2HH1 ARG L 14D -8.327 6.864 8.463 1.00 0.00 2hnt H +ATOM 202 NH2 ARG L 14D -6.333 6.706 6.979 0.01 39.70 2hnt N +ATOM 203 1HH2 ARG L 14D -5.489 6.535 6.432 1.00 0.00 2hnt H +ATOM 204 2HH2 ARG L 14D -6.836 7.590 6.900 1.00 0.00 2hnt H +ATOM 205 N GLU L 14E -1.324 5.818 11.143 0.01 25.57 2hnt N +ATOM 206 HN GLU L 14E -1.279 5.105 11.871 1.00 0.00 2hnt H +ATOM 207 CA GLU L 14E -0.685 7.103 11.426 1.00 24.82 2hnt C +ATOM 208 C GLU L 14E 0.497 7.418 10.498 1.00 23.90 2hnt C +ATOM 209 O GLU L 14E 0.761 8.577 10.067 1.00 23.53 2hnt O +ATOM 210 CB GLU L 14E -0.218 7.159 12.861 1.00 26.02 2hnt C +ATOM 211 CG GLU L 14E 0.822 8.116 13.430 1.00 28.43 2hnt C +ATOM 212 CD GLU L 14E 0.772 8.201 14.933 1.00 30.58 2hnt C +ATOM 213 OE1 GLU L 14E 0.411 7.108 15.456 1.00 33.15 2hnt O +ATOM 214 OE2 GLU L 14E 0.855 9.181 15.659 1.00 30.51 2hnt O +ATOM 215 N LEU L 14F 1.236 6.354 10.168 1.00 22.32 2hnt N +ATOM 216 HN LEU L 14F 1.010 5.434 10.547 1.00 0.00 2hnt H +ATOM 217 CA LEU L 14F 2.362 6.517 9.267 1.00 21.04 2hnt C +ATOM 218 C LEU L 14F 1.789 6.832 7.878 1.00 20.90 2hnt C +ATOM 219 O LEU L 14F 2.326 7.767 7.260 1.00 20.49 2hnt O +ATOM 220 CB LEU L 14F 3.352 5.369 9.252 1.00 19.53 2hnt C +ATOM 221 CG LEU L 14F 4.058 4.778 10.465 1.00 18.96 2hnt C +ATOM 222 CD1 LEU L 14F 5.177 3.826 9.999 1.00 16.19 2hnt C +ATOM 223 CD2 LEU L 14F 4.664 5.823 11.398 1.00 17.15 2hnt C +ATOM 224 N LEU L 14G 0.751 6.083 7.504 1.00 20.88 2hnt N +ATOM 225 HN LEU L 14G 0.325 5.457 8.187 1.00 0.00 2hnt H +ATOM 226 CA LEU L 14G 0.197 6.127 6.139 1.00 20.66 2hnt C +ATOM 227 C LEU L 14G -0.590 7.386 5.804 1.00 20.42 2hnt C +ATOM 228 O LEU L 14G -0.266 7.894 4.702 1.00 19.56 2hnt O +ATOM 229 CB LEU L 14G -0.296 4.762 5.675 1.00 20.93 2hnt C +ATOM 230 CG LEU L 14G 0.660 3.860 4.888 1.00 20.37 2hnt C +ATOM 231 CD1 LEU L 14G 1.198 4.548 3.639 1.00 20.42 2hnt C +ATOM 232 CD2 LEU L 14G 1.877 3.442 5.727 1.00 19.95 2hnt C +ATOM 233 N GLU L 14H -1.350 7.878 6.768 1.00 20.51 2hnt N +ATOM 234 HN GLU L 14H -1.458 7.337 7.626 1.00 0.00 2hnt H +ATOM 235 CA GLU L 14H -2.038 9.153 6.663 1.00 21.37 2hnt C +ATOM 236 C GLU L 14H -1.103 10.332 6.470 1.00 22.68 2hnt C +ATOM 237 O GLU L 14H -1.397 11.239 5.682 1.00 23.08 2hnt O +ATOM 238 CB GLU L 14H -2.897 9.539 7.850 1.00 20.41 2hnt C +ATOM 239 CG GLU L 14H -4.297 8.950 7.718 1.00 23.08 2hnt C +ATOM 240 CD GLU L 14H -4.913 8.641 9.043 1.00 25.94 2hnt C +ATOM 241 OE1 GLU L 14H -4.667 9.544 9.889 1.00 27.63 2hnt O +ATOM 242 OE2 GLU L 14H -5.590 7.649 9.307 1.00 27.42 2hnt O +ATOM 243 N SER L 14I 0.053 10.288 7.108 1.00 23.62 2hnt N +ATOM 244 HN SER L 14I 0.240 9.491 7.716 1.00 0.00 2hnt H +ATOM 245 CA SER L 14I 1.088 11.333 6.986 1.00 23.87 2hnt C +ATOM 246 C SER L 14I 1.778 11.431 5.631 1.00 24.57 2hnt C +ATOM 247 O SER L 14I 2.422 12.500 5.430 1.00 24.80 2hnt O +ATOM 248 CB SER L 14I 2.120 11.141 8.108 1.00 20.82 2hnt C +ATOM 249 OG SER L 14I 3.231 10.410 7.650 1.00 19.82 2hnt O +ATOM 250 HG SER L 14I 3.869 10.291 8.344 1.00 0.00 2hnt H +ATOM 251 N TYR L 14J 1.664 10.479 4.711 1.00 25.45 2hnt N +ATOM 252 HN TYR L 14J 1.033 9.692 4.865 1.00 0.00 2hnt H +ATOM 253 CA TYR L 14J 2.452 10.563 3.466 1.00 26.67 2hnt C +ATOM 254 C TYR L 14J 1.609 11.125 2.308 1.00 27.49 2hnt C +ATOM 255 O TYR L 14J 0.490 11.451 2.687 1.00 26.64 2hnt O +ATOM 256 CB TYR L 14J 3.167 9.288 3.032 1.00 26.89 2hnt C +ATOM 257 CG TYR L 14J 3.816 8.446 4.099 1.00 28.99 2hnt C +ATOM 258 CD1 TYR L 14J 4.223 8.958 5.350 1.00 27.92 2hnt C +ATOM 259 CD2 TYR L 14J 4.047 7.075 3.839 1.00 29.32 2hnt C +ATOM 260 CE1 TYR L 14J 4.717 8.127 6.345 1.00 27.23 2hnt C +ATOM 261 CE2 TYR L 14J 4.732 6.292 4.778 1.00 29.44 2hnt C +ATOM 262 CZ TYR L 14J 5.021 6.794 6.052 1.00 28.17 2hnt C +ATOM 263 OH TYR L 14J 5.446 5.897 6.991 1.00 25.99 2hnt O +ATOM 264 HH TYR L 14J 5.642 6.238 7.856 1.00 0.00 2hnt H +ATOM 265 N ILE L 14K 2.187 11.166 1.120 1.00 28.61 2hnt N +ATOM 266 HN ILE L 14K 3.157 10.853 1.082 1.00 0.00 2hnt H +ATOM 267 CA ILE L 14K 1.609 11.602 -0.135 0.01 30.42 2hnt C +ATOM 268 C ILE L 14K 2.046 10.750 -1.319 1.00 32.29 2hnt C +ATOM 269 O ILE L 14K 1.740 11.011 -2.508 1.00 32.93 2hnt O +ATOM 270 CB ILE L 14K 2.031 13.102 -0.388 0.01 29.15 2hnt C +ATOM 271 CG1 ILE L 14K 1.555 13.881 0.854 1.00 27.51 2hnt C +ATOM 272 CG2 ILE L 14K 1.512 13.683 -1.719 0.01 28.99 2hnt C +ATOM 273 CD1 ILE L 14K 1.694 15.424 0.735 0.01 27.94 2hnt C +ATOM 274 N ASP L 14L 2.801 9.702 -1.048 1.00 33.92 2hnt N +ATOM 275 HN ASP L 14L 3.039 9.497 -0.078 1.00 0.00 2hnt H +ATOM 276 CA ASP L 14L 3.316 8.806 -2.132 1.00 34.82 2hnt C +ATOM 277 C ASP L 14L 4.021 9.719 -3.119 1.00 35.65 2hnt C +ATOM 278 O ASP L 14L 4.498 10.796 -2.640 1.00 35.82 2hnt O +ATOM 279 CB ASP L 14L 2.206 7.870 -2.542 1.00 36.13 2hnt C +ATOM 280 CG ASP L 14L 1.212 7.738 -1.386 1.00 39.60 2hnt C +ATOM 281 OD1 ASP L 14L 1.028 8.703 -0.603 1.00 40.73 2hnt O +ATOM 282 OD2 ASP L 14L 0.577 6.672 -1.197 1.00 40.78 2hnt O +TER 283 ASP L 14L +ATOM 283 N ILE C 16 12.615 3.934 25.131 1.00 28.52 2hnt N +ATOM 284 HN1 ILE C 16 13.277 4.421 25.735 1.00 0.00 2hnt H +ATOM 285 HN2 ILE C 16 13.042 3.131 24.670 1.00 0.00 2hnt H +ATOM 286 HN3 ILE C 16 11.903 3.440 25.669 1.00 0.00 2hnt H +ATOM 287 CA ILE C 16 12.023 4.861 24.170 1.00 28.68 2hnt C +ATOM 288 C ILE C 16 11.303 5.940 24.980 1.00 28.94 2hnt C +ATOM 289 O ILE C 16 10.480 5.494 25.793 1.00 29.12 2hnt O +ATOM 290 CB ILE C 16 11.002 4.111 23.239 1.00 28.09 2hnt C +ATOM 291 CG1 ILE C 16 11.778 3.315 22.164 1.00 28.69 2hnt C +ATOM 292 CG2 ILE C 16 9.955 5.038 22.584 1.00 27.70 2hnt C +ATOM 293 CD1 ILE C 16 11.752 3.964 20.756 1.00 29.50 2hnt C +ATOM 294 N VAL C 17 11.592 7.199 24.705 1.00 28.97 2hnt N +ATOM 295 HN VAL C 17 12.283 7.415 23.986 1.00 0.00 2hnt H +ATOM 296 CA VAL C 17 10.924 8.291 25.429 1.00 29.55 2hnt C +ATOM 297 C VAL C 17 9.539 8.488 24.756 1.00 30.00 2hnt C +ATOM 298 O VAL C 17 9.368 8.530 23.531 1.00 29.58 2hnt O +ATOM 299 CB VAL C 17 11.721 9.584 25.644 1.00 29.36 2hnt C +ATOM 300 CG1 VAL C 17 11.136 10.400 26.791 1.00 28.73 2hnt C +ATOM 301 CG2 VAL C 17 13.227 9.492 25.845 1.00 29.18 2hnt C +ATOM 302 N GLU C 18 8.565 8.453 25.638 1.00 30.53 2hnt N +ATOM 303 HN GLU C 18 8.910 8.311 26.587 1.00 0.00 2hnt H +ATOM 304 CA GLU C 18 7.137 8.566 25.592 1.00 30.78 2hnt C +ATOM 305 C GLU C 18 6.340 7.744 24.583 1.00 30.56 2hnt C +ATOM 306 O GLU C 18 5.288 8.245 24.114 1.00 30.52 2hnt O +ATOM 307 CB GLU C 18 6.679 10.019 25.408 1.00 32.38 2hnt C +ATOM 308 CG GLU C 18 6.346 10.839 26.644 1.00 33.64 2hnt C +ATOM 309 CD GLU C 18 5.021 10.518 27.278 1.00 34.83 2hnt C +ATOM 310 OE1 GLU C 18 4.272 9.636 26.867 1.00 35.53 2hnt O +ATOM 311 OE2 GLU C 18 4.858 11.237 28.295 1.00 35.41 2hnt O +ATOM 312 N GLY C 19 6.746 6.503 24.383 1.00 30.10 2hnt N +ATOM 313 HN GLY C 19 7.546 6.163 24.916 1.00 0.00 2hnt H +ATOM 314 CA GLY C 19 6.101 5.588 23.429 1.00 29.34 2hnt C +ATOM 315 C GLY C 19 5.111 4.645 24.107 1.00 28.63 2hnt C +ATOM 316 O GLY C 19 4.563 4.946 25.175 1.00 28.11 2hnt O +ATOM 317 N SER C 20 4.857 3.549 23.419 1.00 28.51 2hnt N +ATOM 318 HN SER C 20 5.295 3.449 22.503 1.00 0.00 2hnt H +ATOM 319 CA SER C 20 3.983 2.459 23.886 1.00 28.57 2hnt C +ATOM 320 C SER C 20 4.615 1.120 23.475 1.00 28.92 2hnt C +ATOM 321 O SER C 20 5.515 1.065 22.623 1.00 29.18 2hnt O +ATOM 322 CB SER C 20 2.564 2.567 23.387 1.00 27.23 2hnt C +ATOM 323 OG SER C 20 2.554 2.362 21.981 1.00 25.70 2hnt O +ATOM 324 HG SER C 20 1.660 2.430 21.667 1.00 0.00 2hnt H +ATOM 325 N ASP C 21 4.166 0.080 24.121 1.00 29.52 2hnt N +ATOM 326 HN ASP C 21 3.426 0.272 24.796 1.00 0.00 2hnt H +ATOM 327 CA ASP C 21 4.570 -1.322 24.018 1.00 29.85 2hnt C +ATOM 328 C ASP C 21 4.061 -1.804 22.653 1.00 29.26 2hnt C +ATOM 329 O ASP C 21 2.892 -1.553 22.391 1.00 28.78 2hnt O +ATOM 330 CB ASP C 21 3.982 -2.201 25.124 1.00 33.13 2hnt C +ATOM 331 CG ASP C 21 3.497 -1.443 26.345 1.00 36.57 2hnt C +ATOM 332 OD1 ASP C 21 2.545 -0.604 26.334 1.00 38.42 2hnt O +ATOM 333 OD2 ASP C 21 4.147 -1.702 27.385 1.00 36.89 2hnt O +ATOM 334 N ALA C 22 4.942 -2.464 21.938 1.00 29.24 2hnt N +ATOM 335 HN ALA C 22 5.878 -2.628 22.310 1.00 0.00 2hnt H +ATOM 336 CA ALA C 22 4.584 -2.971 20.597 1.00 29.51 2hnt C +ATOM 337 C ALA C 22 3.534 -4.067 20.769 1.00 29.73 2hnt C +ATOM 338 O ALA C 22 3.070 -4.339 21.892 1.00 30.02 2hnt O +ATOM 339 CB ALA C 22 5.869 -3.491 19.947 1.00 28.41 2hnt C +ATOM 340 N GLU C 23 3.210 -4.701 19.676 1.00 29.67 2hnt N +ATOM 341 HN GLU C 23 3.584 -4.346 18.796 1.00 0.00 2hnt H +ATOM 342 CA GLU C 23 2.352 -5.882 19.618 1.00 29.91 2hnt C +ATOM 343 C GLU C 23 3.250 -6.959 18.915 1.00 29.80 2hnt C +ATOM 344 O GLU C 23 4.034 -6.676 17.958 1.00 29.21 2hnt O +ATOM 345 CB GLU C 23 1.089 -5.784 18.814 1.00 31.52 2hnt C +ATOM 346 CG GLU C 23 0.174 -4.570 18.815 1.00 33.81 2hnt C +ATOM 347 CD GLU C 23 -0.592 -4.436 17.509 1.00 34.32 2hnt C +ATOM 348 OE1 GLU C 23 -0.924 -5.458 16.927 1.00 34.52 2hnt O +ATOM 349 OE2 GLU C 23 -0.695 -3.261 17.080 1.00 34.37 2hnt O +ATOM 350 N ILE C 24 3.023 -8.171 19.419 1.00 29.08 2hnt N +ATOM 351 HN ILE C 24 2.310 -8.268 20.142 1.00 0.00 2hnt H +ATOM 352 CA ILE C 24 3.743 -9.369 18.989 1.00 28.44 2hnt C +ATOM 353 C ILE C 24 3.795 -9.471 17.480 1.00 28.31 2hnt C +ATOM 354 O ILE C 24 2.712 -9.542 16.847 1.00 29.34 2hnt O +ATOM 355 CB ILE C 24 3.011 -10.662 19.515 1.00 28.64 2hnt C +ATOM 356 CG1 ILE C 24 2.593 -10.635 20.997 1.00 28.54 2hnt C +ATOM 357 CG2 ILE C 24 3.862 -11.936 19.222 1.00 29.10 2hnt C +ATOM 358 CD1 ILE C 24 1.430 -11.647 21.242 1.00 28.65 2hnt C +ATOM 359 N GLY C 25 4.950 -9.572 16.889 1.00 28.07 2hnt N +ATOM 360 HN GLY C 25 5.805 -9.527 17.443 1.00 0.00 2hnt H +ATOM 361 CA GLY C 25 5.036 -9.751 15.421 1.00 27.77 2hnt C +ATOM 362 C GLY C 25 5.422 -8.465 14.708 1.00 27.76 2hnt C +ATOM 363 O GLY C 25 6.162 -8.556 13.704 1.00 27.77 2hnt O +ATOM 364 N MET C 26 5.021 -7.350 15.289 1.00 27.35 2hnt N +ATOM 365 HN MET C 26 4.529 -7.454 16.176 1.00 0.00 2hnt H +ATOM 366 CA MET C 26 5.201 -5.999 14.810 1.00 27.50 2hnt C +ATOM 367 C MET C 26 6.530 -5.524 14.232 1.00 27.54 2hnt C +ATOM 368 O MET C 26 6.655 -4.754 13.267 1.00 26.80 2hnt O +ATOM 369 CB MET C 26 4.858 -5.074 15.999 1.00 27.85 2hnt C +ATOM 370 CG MET C 26 4.854 -3.646 15.477 1.00 28.28 2hnt C +ATOM 371 SD MET C 26 4.041 -2.658 16.815 1.00 29.33 2hnt S +ATOM 372 CE MET C 26 2.818 -3.885 17.303 1.00 30.44 2hnt C +ATOM 373 N SER C 27 7.564 -5.952 14.932 1.00 28.09 2hnt N +ATOM 374 HN SER C 27 7.388 -6.601 15.699 1.00 0.00 2hnt H +ATOM 375 CA SER C 27 8.953 -5.550 14.673 1.00 28.37 2hnt C +ATOM 376 C SER C 27 9.866 -6.763 14.671 1.00 28.12 2hnt C +ATOM 377 O SER C 27 10.557 -6.976 15.680 1.00 28.25 2hnt O +ATOM 378 CB SER C 27 9.364 -4.574 15.797 1.00 28.24 2hnt C +ATOM 379 OG SER C 27 10.277 -3.707 15.134 1.00 30.48 2hnt O +ATOM 380 HG SER C 27 10.530 -3.107 15.825 1.00 0.00 2hnt H +ATOM 381 N PRO C 28 9.763 -7.494 13.566 1.00 27.89 2hnt N +ATOM 382 CA PRO C 28 10.456 -8.782 13.418 1.00 27.29 2hnt C +ATOM 383 C PRO C 28 11.924 -8.698 13.045 1.00 26.73 2hnt C +ATOM 384 O PRO C 28 12.680 -9.698 13.065 1.00 26.61 2hnt O +ATOM 385 CB PRO C 28 9.646 -9.504 12.340 1.00 27.49 2hnt C +ATOM 386 CG PRO C 28 8.638 -8.549 11.765 1.00 27.30 2hnt C +ATOM 387 CD PRO C 28 8.734 -7.250 12.527 1.00 27.52 2hnt C +ATOM 388 N TRP C 29 12.362 -7.524 12.648 1.00 26.47 2hnt N +ATOM 389 HN TRP C 29 11.706 -6.745 12.593 1.00 0.00 2hnt H +ATOM 390 CA TRP C 29 13.772 -7.298 12.279 1.00 26.19 2hnt C +ATOM 391 C TRP C 29 14.541 -6.902 13.543 1.00 25.53 2hnt C +ATOM 392 O TRP C 29 15.778 -6.870 13.519 1.00 25.41 2hnt O +ATOM 393 CB TRP C 29 13.891 -6.249 11.170 1.00 29.63 2hnt C +ATOM 394 CG TRP C 29 12.773 -5.262 11.357 1.00 32.41 2hnt C +ATOM 395 CD1 TRP C 29 12.646 -4.270 12.294 1.00 32.76 2hnt C +ATOM 396 CD2 TRP C 29 11.491 -5.411 10.736 1.00 33.79 2hnt C +ATOM 397 NE1 TRP C 29 11.380 -3.751 12.263 1.00 33.71 2hnt N +ATOM 398 HE1 TRP C 29 11.018 -3.025 12.882 1.00 0.00 2hnt H +ATOM 399 CE2 TRP C 29 10.677 -4.373 11.256 1.00 34.53 2hnt C +ATOM 400 CE3 TRP C 29 10.995 -6.269 9.753 1.00 34.51 2hnt C +ATOM 401 CZ2 TRP C 29 9.380 -4.163 10.776 1.00 34.18 2hnt C +ATOM 402 CZ3 TRP C 29 9.688 -6.076 9.309 1.00 34.11 2hnt C +ATOM 403 CH2 TRP C 29 8.906 -5.052 9.828 1.00 33.63 2hnt C +ATOM 404 N GLN C 30 13.786 -6.694 14.592 1.00 24.99 2hnt N +ATOM 405 HN GLN C 30 12.779 -6.811 14.480 1.00 0.00 2hnt H +ATOM 406 CA GLN C 30 14.278 -6.308 15.907 1.00 25.38 2hnt C +ATOM 407 C GLN C 30 15.235 -7.354 16.494 1.00 26.12 2hnt C +ATOM 408 O GLN C 30 15.013 -8.447 17.050 1.00 26.25 2hnt O +ATOM 409 CB GLN C 30 13.136 -5.931 16.816 1.00 25.87 2hnt C +ATOM 410 CG GLN C 30 13.390 -5.055 18.012 1.00 28.37 2hnt C +ATOM 411 CD GLN C 30 13.856 -3.643 17.736 1.00 29.63 2hnt C +ATOM 412 OE1 GLN C 30 13.814 -3.097 16.624 1.00 28.93 2hnt O +ATOM 413 NE2 GLN C 30 14.397 -3.067 18.831 1.00 29.28 2hnt N +ATOM 414 1HE2 GLN C 30 14.432 -3.516 19.746 1.00 0.00 2hnt H +ATOM 415 2HE2 GLN C 30 14.711 -2.115 18.645 1.00 0.00 2hnt H +ATOM 416 N VAL C 31 16.477 -6.882 16.498 1.00 26.16 2hnt N +ATOM 417 HN VAL C 31 16.578 -5.949 16.098 1.00 0.00 2hnt H +ATOM 418 CA VAL C 31 17.715 -7.473 16.977 1.00 25.39 2hnt C +ATOM 419 C VAL C 31 18.290 -6.608 18.105 1.00 25.69 2hnt C +ATOM 420 O VAL C 31 18.278 -5.353 18.012 1.00 26.05 2hnt O +ATOM 421 CB VAL C 31 18.542 -7.599 15.696 1.00 24.35 2hnt C +ATOM 422 CG1 VAL C 31 19.982 -7.983 15.954 1.00 25.43 2hnt C +ATOM 423 CG2 VAL C 31 17.811 -8.546 14.746 1.00 23.78 2hnt C +ATOM 424 N MET C 32 18.693 -7.304 19.174 1.00 24.86 2hnt N +ATOM 425 HN MET C 32 18.562 -8.314 19.119 1.00 0.00 2hnt H +ATOM 426 CA MET C 32 19.295 -6.811 20.407 1.00 23.53 2hnt C +ATOM 427 C MET C 32 20.803 -7.079 20.558 1.00 22.41 2hnt C +ATOM 428 O MET C 32 21.104 -8.260 20.727 1.00 21.88 2hnt O +ATOM 429 CB MET C 32 18.580 -7.475 21.593 1.00 23.93 2hnt C +ATOM 430 CG MET C 32 17.218 -7.021 21.971 1.00 24.47 2hnt C +ATOM 431 SD MET C 32 16.328 -8.053 23.228 1.00 23.89 2hnt S +ATOM 432 CE MET C 32 16.641 -6.971 24.669 1.00 22.47 2hnt C +ATOM 433 N LEU C 33 21.736 -6.151 20.434 1.00 21.75 2hnt N +ATOM 434 HN LEU C 33 21.449 -5.224 20.118 1.00 0.00 2hnt H +ATOM 435 CA LEU C 33 23.164 -6.371 20.723 1.00 21.42 2hnt C +ATOM 436 C LEU C 33 23.297 -6.485 22.263 1.00 21.86 2hnt C +ATOM 437 O LEU C 33 22.897 -5.593 23.041 1.00 21.32 2hnt O +ATOM 438 CB LEU C 33 24.030 -5.163 20.362 1.00 19.46 2hnt C +ATOM 439 CG LEU C 33 25.192 -5.336 19.411 1.00 19.89 2hnt C +ATOM 440 CD1 LEU C 33 26.030 -4.068 19.276 1.00 19.22 2hnt C +ATOM 441 CD2 LEU C 33 26.051 -6.532 19.792 1.00 19.21 2hnt C +ATOM 442 N PHE C 34 23.908 -7.577 22.682 1.00 22.62 2hnt N +ATOM 443 HN PHE C 34 24.229 -8.226 21.964 1.00 0.00 2hnt H +ATOM 444 CA PHE C 34 24.175 -7.956 24.087 1.00 22.32 2hnt C +ATOM 445 C PHE C 34 25.683 -8.203 24.242 1.00 23.71 2hnt C +ATOM 446 O PHE C 34 26.443 -8.131 23.266 1.00 23.91 2hnt O +ATOM 447 CB PHE C 34 23.374 -9.128 24.527 1.00 17.16 2hnt C +ATOM 448 CG PHE C 34 22.046 -8.903 25.230 1.00 16.28 2hnt C +ATOM 449 CD1 PHE C 34 22.013 -8.761 26.619 1.00 15.30 2hnt C +ATOM 450 CD2 PHE C 34 20.863 -8.893 24.487 1.00 14.53 2hnt C +ATOM 451 CE1 PHE C 34 20.785 -8.618 27.273 1.00 14.40 2hnt C +ATOM 452 CE2 PHE C 34 19.636 -8.745 25.138 1.00 13.86 2hnt C +ATOM 453 CZ PHE C 34 19.596 -8.612 26.532 1.00 13.95 2hnt C +ATOM 454 N ARG C 35 26.109 -8.492 25.465 1.00 25.56 2hnt N +ATOM 455 HN ARG C 35 25.431 -8.612 26.218 1.00 0.00 2hnt H +ATOM 456 CA ARG C 35 27.550 -8.643 25.752 1.00 26.94 2hnt C +ATOM 457 C ARG C 35 28.007 -10.097 25.965 1.00 27.41 2hnt C +ATOM 458 O ARG C 35 29.011 -10.537 25.391 1.00 27.52 2hnt O +ATOM 459 CB ARG C 35 27.951 -7.878 27.009 1.00 29.73 2hnt C +ATOM 460 CG ARG C 35 29.292 -8.364 27.562 1.00 33.03 2hnt C +ATOM 461 CD ARG C 35 29.764 -7.590 28.789 1.00 33.62 2hnt C +ATOM 462 NE ARG C 35 30.774 -6.586 28.451 1.00 35.99 2hnt N +ATOM 463 HE ARG C 35 31.406 -6.790 27.677 1.00 0.00 2hnt H +ATOM 464 CZ ARG C 35 30.926 -5.421 29.086 1.00 36.98 2hnt C +ATOM 465 NH1 ARG C 35 30.148 -5.091 30.129 1.00 36.44 2hnt N +ATOM 466 1HH1 ARG C 35 30.264 -4.201 30.614 1.00 0.00 2hnt H +ATOM 467 2HH1 ARG C 35 29.458 -5.791 30.400 1.00 0.00 2hnt H +ATOM 468 NH2 ARG C 35 31.831 -4.503 28.731 1.00 37.80 2hnt N +ATOM 469 1HH2 ARG C 35 31.947 -3.613 29.216 1.00 0.00 2hnt H +ATOM 470 2HH2 ARG C 35 32.422 -4.754 27.938 1.00 0.00 2hnt H +ATOM 471 N LYS C 36 27.294 -10.834 26.797 1.00 28.07 2hnt N +ATOM 472 HN LYS C 36 26.465 -10.434 27.235 1.00 0.00 2hnt H +ATOM 473 CA LYS C 36 27.676 -12.227 27.104 1.00 28.75 2hnt C +ATOM 474 C LYS C 36 29.010 -12.263 27.835 1.00 29.15 2hnt C +ATOM 475 O LYS C 36 29.982 -12.851 27.359 1.00 30.14 2hnt O +ATOM 476 CB LYS C 36 27.928 -13.029 25.802 1.00 30.16 2hnt C +ATOM 477 CG LYS C 36 29.054 -14.088 25.929 1.00 31.05 2hnt C +ATOM 478 CD LYS C 36 30.098 -14.026 24.794 1.00 30.99 2hnt C +ATOM 479 CE LYS C 36 30.686 -15.399 24.420 1.00 30.37 2hnt C +ATOM 480 NZ LYS C 36 31.793 -15.314 23.450 1.00 28.52 2hnt N +ATOM 481 HZ1 LYS C 36 32.183 -16.224 23.202 1.00 0.00 2hnt H +ATOM 482 HZ2 LYS C 36 32.523 -14.687 23.787 1.00 0.00 2hnt H +ATOM 483 HZ3 LYS C 36 31.505 -14.803 22.615 1.00 0.00 2hnt H +ATOM 484 N SER C 36A 29.166 -11.575 28.959 1.00 28.42 2hnt N +ATOM 485 HN SER C 36A 28.425 -10.984 29.337 1.00 0.00 2hnt H +ATOM 486 CA SER C 36A 30.461 -11.712 29.625 1.00 27.50 2hnt C +ATOM 487 C SER C 36A 30.704 -10.898 30.913 1.00 26.43 2hnt C +ATOM 488 O SER C 36A 31.781 -10.317 31.090 1.00 26.68 2hnt O +ATOM 489 CB SER C 36A 31.571 -11.318 28.659 1.00 28.71 2hnt C +ATOM 490 OG SER C 36A 32.820 -11.795 29.130 1.00 29.64 2hnt O +ATOM 491 HG SER C 36A 33.512 -11.549 28.528 1.00 0.00 2hnt H +ATOM 492 N PRO C 37 29.856 -10.686 31.949 1.00 25.63 2hnt N +ATOM 493 CA PRO C 37 28.480 -11.163 32.061 1.00 24.83 2hnt C +ATOM 494 C PRO C 37 27.581 -10.491 31.045 1.00 23.90 2hnt C +ATOM 495 O PRO C 37 28.094 -9.767 30.141 1.00 23.46 2hnt O +ATOM 496 CB PRO C 37 28.039 -10.761 33.449 1.00 25.05 2hnt C +ATOM 497 CG PRO C 37 29.179 -10.002 34.096 1.00 25.08 2hnt C +ATOM 498 CD PRO C 37 30.308 -9.927 33.125 1.00 25.24 2hnt C +ATOM 499 N GLN C 38 26.298 -10.763 31.217 1.00 23.00 2hnt N +ATOM 500 HN GLN C 38 26.042 -11.351 32.010 1.00 0.00 2hnt H +ATOM 501 CA GLN C 38 25.207 -10.276 30.343 1.00 22.74 2hnt C +ATOM 502 C GLN C 38 24.787 -8.815 30.637 1.00 22.48 2hnt C +ATOM 503 O GLN C 38 24.481 -8.448 31.785 1.00 22.13 2hnt O +ATOM 504 CB GLN C 38 23.987 -11.162 30.561 1.00 23.01 2hnt C +ATOM 505 CG GLN C 38 22.769 -10.732 29.757 1.00 20.03 2hnt C +ATOM 506 CD GLN C 38 21.467 -11.177 30.413 1.00 19.90 2hnt C +ATOM 507 OE1 GLN C 38 20.574 -11.676 29.731 1.00 20.74 2hnt O +ATOM 508 NE2 GLN C 38 21.312 -11.027 31.715 1.00 18.15 2hnt N +ATOM 509 1HE2 GLN C 38 22.053 -10.613 32.281 1.00 0.00 2hnt H +ATOM 510 2HE2 GLN C 38 20.441 -11.325 32.154 1.00 0.00 2hnt H +ATOM 511 N GLU C 39 24.762 -8.036 29.552 1.00 22.51 2hnt N +ATOM 512 HN GLU C 39 25.028 -8.449 28.658 1.00 0.00 2hnt H +ATOM 513 CA GLU C 39 24.371 -6.609 29.572 1.00 22.23 2hnt C +ATOM 514 C GLU C 39 24.008 -6.110 28.158 1.00 21.17 2hnt C +ATOM 515 O GLU C 39 24.868 -6.020 27.272 1.00 21.04 2hnt O +ATOM 516 CB GLU C 39 25.534 -5.751 30.079 1.00 24.66 2hnt C +ATOM 517 CG GLU C 39 25.167 -4.274 30.245 1.00 27.40 2hnt C +ATOM 518 CD GLU C 39 26.324 -3.340 29.901 1.00 30.17 2hnt C +ATOM 519 OE1 GLU C 39 27.446 -3.838 29.510 1.00 30.98 2hnt O +ATOM 520 OE2 GLU C 39 26.174 -2.063 30.003 1.00 31.35 2hnt O +ATOM 521 N LEU C 40 22.729 -5.800 27.987 1.00 20.00 2hnt N +ATOM 522 HN LEU C 40 22.087 -5.953 28.764 1.00 0.00 2hnt H +ATOM 523 CA LEU C 40 22.185 -5.243 26.725 1.00 18.92 2hnt C +ATOM 524 C LEU C 40 22.879 -3.898 26.469 1.00 17.09 2hnt C +ATOM 525 O LEU C 40 22.550 -3.077 27.302 1.00 16.51 2hnt O +ATOM 526 CB LEU C 40 20.670 -5.009 26.910 1.00 20.51 2hnt C +ATOM 527 CG LEU C 40 19.868 -4.771 25.619 1.00 20.09 2hnt C +ATOM 528 CD1 LEU C 40 18.538 -4.051 25.879 1.00 19.17 2hnt C +ATOM 529 CD2 LEU C 40 20.594 -3.913 24.582 1.00 19.16 2hnt C +ATOM 530 N LEU C 41 23.518 -3.698 25.368 1.00 16.50 2hnt N +ATOM 531 HN LEU C 41 23.565 -4.477 24.711 1.00 0.00 2hnt H +ATOM 532 CA LEU C 41 24.168 -2.482 24.982 1.00 16.77 2hnt C +ATOM 533 C LEU C 41 23.450 -1.541 23.982 1.00 17.29 2hnt C +ATOM 534 O LEU C 41 23.765 -0.317 23.972 1.00 18.32 2hnt O +ATOM 535 CB LEU C 41 25.403 -2.883 24.124 1.00 15.92 2hnt C +ATOM 536 CG LEU C 41 26.315 -3.886 24.784 1.00 15.04 2hnt C +ATOM 537 CD1 LEU C 41 27.575 -3.877 23.943 1.00 14.43 2hnt C +ATOM 538 CD2 LEU C 41 26.410 -3.356 26.215 1.00 15.94 2hnt C +ATOM 539 N CYS C 42 22.988 -2.168 22.907 1.00 15.96 2hnt N +ATOM 540 HN CYS C 42 23.061 -3.185 22.871 1.00 0.00 2hnt H +ATOM 541 CA CYS C 42 22.384 -1.480 21.778 1.00 14.60 2hnt C +ATOM 542 C CYS C 42 21.218 -2.289 21.214 1.00 14.33 2hnt C +ATOM 543 O CYS C 42 20.687 -3.192 21.893 1.00 14.69 2hnt O +ATOM 544 CB CYS C 42 23.392 -1.222 20.665 1.00 12.55 2hnt C +ATOM 545 SG CYS C 42 24.128 0.410 20.764 1.00 11.77 2hnt S +ATOM 546 N GLY C 43 20.845 -1.833 20.025 1.00 13.29 2hnt N +ATOM 547 HN GLY C 43 21.362 -1.062 19.603 1.00 0.00 2hnt H +ATOM 548 CA GLY C 43 19.693 -2.418 19.294 1.00 11.91 2hnt C +ATOM 549 C GLY C 43 20.290 -2.613 17.917 1.00 11.52 2hnt C +ATOM 550 O GLY C 43 21.508 -2.389 17.785 1.00 11.27 2hnt O +ATOM 551 N ALA C 44 19.453 -3.119 17.035 1.00 11.56 2hnt N +ATOM 552 HN ALA C 44 18.491 -3.331 17.299 1.00 0.00 2hnt H +ATOM 553 CA ALA C 44 19.928 -3.378 15.646 1.00 10.85 2hnt C +ATOM 554 C ALA C 44 18.681 -3.962 14.949 1.00 10.44 2hnt C +ATOM 555 O ALA C 44 17.628 -3.989 15.618 1.00 10.00 2hnt O +ATOM 556 CB ALA C 44 21.099 -4.369 15.633 1.00 10.26 2hnt C +ATOM 557 N SER C 45 18.981 -4.353 13.700 1.00 10.27 2hnt N +ATOM 558 HN SER C 45 19.917 -4.180 13.334 1.00 0.00 2hnt H +ATOM 559 CA SER C 45 17.990 -5.024 12.851 1.00 10.00 2hnt C +ATOM 560 C SER C 45 18.619 -6.087 11.912 1.00 10.00 2hnt C +ATOM 561 O SER C 45 19.674 -5.927 11.270 1.00 10.00 2hnt O +ATOM 562 CB SER C 45 17.170 -4.006 12.028 1.00 10.00 2hnt C +ATOM 563 OG SER C 45 17.919 -3.658 10.855 1.00 10.00 2hnt O +ATOM 564 HG SER C 45 17.415 -3.032 10.349 1.00 0.00 2hnt H +ATOM 565 N LEU C 46 17.730 -7.046 11.630 1.00 10.30 2hnt N +ATOM 566 HN LEU C 46 16.834 -6.996 12.114 1.00 0.00 2hnt H +ATOM 567 CA LEU C 46 17.913 -8.163 10.694 1.00 11.63 2hnt C +ATOM 568 C LEU C 46 17.606 -7.660 9.285 1.00 12.21 2hnt C +ATOM 569 O LEU C 46 16.425 -7.302 9.027 1.00 12.10 2hnt O +ATOM 570 CB LEU C 46 16.943 -9.269 11.176 1.00 14.80 2hnt C +ATOM 571 CG LEU C 46 17.292 -10.730 11.015 1.00 16.25 2hnt C +ATOM 572 CD1 LEU C 46 16.801 -11.395 9.743 1.00 16.36 2hnt C +ATOM 573 CD2 LEU C 46 18.835 -10.830 10.959 1.00 17.47 2hnt C +ATOM 574 N ILE C 47 18.620 -7.581 8.438 1.00 12.91 2hnt N +ATOM 575 HN ILE C 47 19.549 -7.876 8.739 1.00 0.00 2hnt H +ATOM 576 CA ILE C 47 18.428 -7.068 7.053 1.00 13.92 2hnt C +ATOM 577 C ILE C 47 18.418 -8.299 6.124 1.00 15.26 2hnt C +ATOM 578 O ILE C 47 18.407 -8.161 4.892 1.00 15.39 2hnt O +ATOM 579 CB ILE C 47 19.482 -6.015 6.533 1.00 12.17 2hnt C +ATOM 580 CG1 ILE C 47 20.921 -6.592 6.366 1.00 12.28 2hnt C +ATOM 581 CG2 ILE C 47 19.707 -4.745 7.396 1.00 11.17 2hnt C +ATOM 582 CD1 ILE C 47 21.814 -5.683 5.467 1.00 10.43 2hnt C +ATOM 583 N SER C 48 18.727 -9.430 6.747 1.00 16.36 2hnt N +ATOM 584 HN SER C 48 18.863 -9.368 7.756 1.00 0.00 2hnt H +ATOM 585 CA SER C 48 18.894 -10.755 6.151 1.00 17.11 2hnt C +ATOM 586 C SER C 48 18.980 -11.877 7.175 1.00 18.13 2hnt C +ATOM 587 O SER C 48 18.677 -11.737 8.388 1.00 17.89 2hnt O +ATOM 588 CB SER C 48 20.083 -10.629 5.212 1.00 16.92 2hnt C +ATOM 589 OG SER C 48 20.837 -11.825 5.220 1.00 19.71 2hnt O +ATOM 590 HG SER C 48 21.580 -11.746 4.633 1.00 0.00 2hnt H +ATOM 591 N ASP C 49 19.284 -13.081 6.711 1.00 19.62 2hnt N +ATOM 592 HN ASP C 49 19.458 -13.204 5.714 1.00 0.00 2hnt H +ATOM 593 CA ASP C 49 19.376 -14.256 7.620 1.00 21.22 2hnt C +ATOM 594 C ASP C 49 20.799 -14.356 8.185 1.00 21.87 2hnt C +ATOM 595 O ASP C 49 21.051 -14.944 9.243 1.00 21.63 2hnt O +ATOM 596 CB ASP C 49 18.859 -15.553 7.027 1.00 22.37 2hnt C +ATOM 597 CG ASP C 49 19.601 -16.036 5.807 1.00 23.15 2hnt C +ATOM 598 OD1 ASP C 49 20.062 -15.219 4.995 1.00 24.21 2hnt O +ATOM 599 OD2 ASP C 49 19.662 -17.236 5.492 1.00 26.03 2hnt O +ATOM 600 N ARG C 50 21.689 -13.682 7.471 1.00 22.37 2hnt N +ATOM 601 HN ARG C 50 21.389 -13.198 6.625 1.00 0.00 2hnt H +ATOM 602 CA ARG C 50 23.102 -13.619 7.876 1.00 22.70 2hnt C +ATOM 603 C ARG C 50 23.644 -12.205 7.872 1.00 22.18 2hnt C +ATOM 604 O ARG C 50 24.812 -12.004 7.483 1.00 22.73 2hnt O +ATOM 605 CB ARG C 50 23.946 -14.531 6.969 1.00 25.25 2hnt C +ATOM 606 CG ARG C 50 24.168 -15.862 7.711 1.00 28.48 2hnt C +ATOM 607 CD ARG C 50 25.574 -16.031 8.151 1.00 30.27 2hnt C +ATOM 608 NE ARG C 50 26.462 -16.744 7.205 1.00 30.97 2hnt N +ATOM 609 HE ARG C 50 26.525 -16.472 6.224 1.00 0.00 2hnt H +ATOM 610 CZ ARG C 50 27.185 -17.772 7.701 1.00 31.76 2hnt C +ATOM 611 NH1 ARG C 50 27.033 -18.152 8.980 1.00 31.44 2hnt N +ATOM 612 1HH1 ARG C 50 26.272 -17.743 9.522 1.00 0.00 2hnt H +ATOM 613 2HH1 ARG C 50 27.579 -18.928 9.354 1.00 0.00 2hnt H +ATOM 614 NH2 ARG C 50 28.180 -18.306 6.993 1.00 32.29 2hnt N +ATOM 615 1HH2 ARG C 50 28.295 -18.017 6.022 1.00 0.00 2hnt H +ATOM 616 2HH2 ARG C 50 28.726 -19.082 7.367 1.00 0.00 2hnt H +ATOM 617 N TRP C 51 22.826 -11.231 8.254 1.00 21.00 2hnt N +ATOM 618 HN TRP C 51 21.871 -11.452 8.537 1.00 0.00 2hnt H +ATOM 619 CA TRP C 51 23.292 -9.830 8.271 1.00 19.30 2hnt C +ATOM 620 C TRP C 51 22.557 -9.040 9.327 1.00 18.54 2hnt C +ATOM 621 O TRP C 51 21.322 -9.233 9.385 1.00 19.44 2hnt O +ATOM 622 CB TRP C 51 23.113 -9.217 6.883 1.00 18.58 2hnt C +ATOM 623 CG TRP C 51 24.278 -9.692 6.082 1.00 18.38 2hnt C +ATOM 624 CD1 TRP C 51 24.288 -10.642 5.116 1.00 18.65 2hnt C +ATOM 625 CD2 TRP C 51 25.647 -9.376 6.362 1.00 18.75 2hnt C +ATOM 626 NE1 TRP C 51 25.577 -10.837 4.668 1.00 19.33 2hnt N +ATOM 627 HE1 TRP C 51 25.848 -11.429 3.883 1.00 0.00 2hnt H +ATOM 628 CE2 TRP C 51 26.433 -10.109 5.445 1.00 19.09 2hnt C +ATOM 629 CE3 TRP C 51 26.285 -8.527 7.262 1.00 19.23 2hnt C +ATOM 630 CZ2 TRP C 51 27.807 -9.951 5.359 1.00 18.51 2hnt C +ATOM 631 CZ3 TRP C 51 27.657 -8.415 7.219 1.00 18.64 2hnt C +ATOM 632 CH2 TRP C 51 28.411 -9.114 6.275 1.00 17.89 2hnt C +ATOM 633 N VAL C 52 23.311 -8.279 10.089 1.00 16.84 2hnt N +ATOM 634 HN VAL C 52 24.326 -8.294 9.989 1.00 0.00 2hnt H +ATOM 635 CA VAL C 52 22.665 -7.394 11.101 1.00 15.41 2hnt C +ATOM 636 C VAL C 52 23.149 -5.978 10.819 1.00 14.55 2hnt C +ATOM 637 O VAL C 52 24.151 -5.772 10.091 1.00 14.61 2hnt O +ATOM 638 CB VAL C 52 22.665 -8.079 12.465 1.00 15.37 2hnt C +ATOM 639 CG1 VAL C 52 22.042 -7.254 13.612 1.00 13.17 2hnt C +ATOM 640 CG2 VAL C 52 22.015 -9.486 12.359 1.00 11.51 2hnt C +ATOM 641 N LEU C 53 22.273 -4.999 10.948 1.00 13.64 2hnt N +ATOM 642 HN LEU C 53 21.328 -5.250 11.240 1.00 0.00 2hnt H +ATOM 643 CA LEU C 53 22.552 -3.569 10.703 1.00 12.24 2hnt C +ATOM 644 C LEU C 53 22.406 -2.915 12.100 1.00 11.23 2hnt C +ATOM 645 O LEU C 53 21.461 -3.206 12.875 1.00 10.00 2hnt O +ATOM 646 CB LEU C 53 21.681 -2.946 9.643 1.00 13.38 2hnt C +ATOM 647 CG LEU C 53 21.987 -1.664 8.898 1.00 14.05 2hnt C +ATOM 648 CD1 LEU C 53 23.164 -1.897 7.964 1.00 13.66 2hnt C +ATOM 649 CD2 LEU C 53 20.812 -1.193 8.043 1.00 10.82 2hnt C +ATOM 650 N THR C 54 23.497 -2.161 12.299 1.00 10.86 2hnt N +ATOM 651 HN THR C 54 24.215 -2.091 11.578 1.00 0.00 2hnt H +ATOM 652 CA THR C 54 23.646 -1.429 13.584 1.00 10.81 2hnt C +ATOM 653 C THR C 54 24.414 -0.123 13.435 1.00 10.99 2hnt C +ATOM 654 O THR C 54 25.085 0.205 12.442 1.00 11.53 2hnt O +ATOM 655 CB THR C 54 24.345 -2.404 14.642 1.00 10.00 2hnt C +ATOM 656 OG1 THR C 54 23.556 -2.334 15.871 1.00 10.00 2hnt O +ATOM 657 HG1 THR C 54 23.971 -2.913 16.499 1.00 0.00 2hnt H +ATOM 658 CG2 THR C 54 25.849 -2.181 14.757 1.00 10.00 2hnt C +ATOM 659 N ALA C 55 24.409 0.614 14.516 1.00 11.19 2hnt N +ATOM 660 HN ALA C 55 23.861 0.262 15.301 1.00 0.00 2hnt H +ATOM 661 CA ALA C 55 25.101 1.888 14.726 1.00 11.39 2hnt C +ATOM 662 C ALA C 55 26.569 1.566 14.991 1.00 11.25 2hnt C +ATOM 663 O ALA C 55 26.690 0.924 16.058 1.00 11.21 2hnt O +ATOM 664 CB ALA C 55 24.586 2.415 16.100 1.00 12.56 2hnt C +ATOM 665 N ALA C 56 27.471 2.122 14.261 1.00 11.73 2hnt N +ATOM 666 HN ALA C 56 27.153 2.751 13.523 1.00 0.00 2hnt H +ATOM 667 CA ALA C 56 28.920 1.927 14.401 1.00 13.14 2hnt C +ATOM 668 C ALA C 56 29.463 2.146 15.806 1.00 14.18 2hnt C +ATOM 669 O ALA C 56 30.222 1.350 16.404 1.00 15.11 2hnt O +ATOM 670 CB ALA C 56 29.654 2.838 13.412 1.00 13.53 2hnt C +ATOM 671 N HIS C 57 28.901 3.171 16.421 1.00 14.28 2hnt N +ATOM 672 HN HIS C 57 28.184 3.675 15.900 1.00 0.00 2hnt H +ATOM 673 CA HIS C 57 29.192 3.661 17.760 1.00 13.68 2hnt C +ATOM 674 C HIS C 57 28.698 2.713 18.823 1.00 13.74 2hnt C +ATOM 675 O HIS C 57 28.724 3.062 20.030 1.00 13.94 2hnt O +ATOM 676 CB HIS C 57 28.594 5.078 18.029 1.00 12.10 2hnt C +ATOM 677 CG HIS C 57 27.145 5.036 18.420 1.00 11.52 2hnt C +ATOM 678 ND1 HIS C 57 26.093 5.369 17.597 1.00 11.22 2hnt N +ATOM 679 HD1 HIS C 57 26.160 5.653 16.620 1.00 0.00 2hnt H +ATOM 680 CD2 HIS C 57 26.591 4.797 19.644 1.00 11.13 2hnt C +ATOM 681 CE1 HIS C 57 24.966 5.253 18.310 1.00 11.71 2hnt C +ATOM 682 NE2 HIS C 57 25.223 4.956 19.570 1.00 10.48 2hnt N +ATOM 683 HE2 HIS C 57 24.550 4.863 20.331 1.00 0.00 2hnt H +ATOM 684 N CYS C 58 28.170 1.579 18.404 1.00 14.35 2hnt N +ATOM 685 HN CYS C 58 28.102 1.360 17.410 1.00 0.00 2hnt H +ATOM 686 CA CYS C 58 27.677 0.632 19.441 1.00 15.13 2hnt C +ATOM 687 C CYS C 58 28.752 -0.443 19.729 1.00 16.29 2hnt C +ATOM 688 O CYS C 58 28.549 -1.101 20.760 1.00 16.04 2hnt O +ATOM 689 CB CYS C 58 26.485 -0.165 18.947 1.00 12.44 2hnt C +ATOM 690 SG CYS C 58 25.074 0.849 19.044 1.00 10.16 2hnt S +ATOM 691 N LEU C 59 29.549 -0.567 18.670 1.00 17.11 2hnt N +ATOM 692 HN LEU C 59 29.408 0.051 17.871 1.00 0.00 2hnt H +ATOM 693 CA LEU C 59 30.617 -1.557 18.615 1.00 18.72 2hnt C +ATOM 694 C LEU C 59 31.937 -0.935 19.076 1.00 20.68 2hnt C +ATOM 695 O LEU C 59 32.705 -1.507 19.905 1.00 21.32 2hnt O +ATOM 696 CB LEU C 59 30.624 -2.084 17.160 1.00 17.53 2hnt C +ATOM 697 CG LEU C 59 29.377 -2.832 16.682 1.00 14.76 2hnt C +ATOM 698 CD1 LEU C 59 29.626 -3.527 15.370 1.00 13.90 2hnt C +ATOM 699 CD2 LEU C 59 28.969 -3.867 17.719 1.00 14.60 2hnt C +ATOM 700 N LEU C 60 32.091 0.299 18.577 1.00 21.27 2hnt N +ATOM 701 HN LEU C 60 31.368 0.702 17.981 1.00 0.00 2hnt H +ATOM 702 CA LEU C 60 33.304 1.072 18.890 1.00 21.33 2hnt C +ATOM 703 C LEU C 60 33.236 2.577 19.066 1.00 21.66 2hnt C +ATOM 704 O LEU C 60 33.163 3.329 18.063 1.00 21.77 2hnt O +ATOM 705 CB LEU C 60 34.120 0.686 17.624 1.00 20.45 2hnt C +ATOM 706 CG LEU C 60 35.307 1.637 17.442 1.00 20.66 2hnt C +ATOM 707 CD1 LEU C 60 36.379 1.207 18.442 1.00 20.39 2hnt C +ATOM 708 CD2 LEU C 60 35.665 1.574 15.968 1.00 20.04 2hnt C +ATOM 709 N TYR C 60A 33.301 3.088 20.286 1.00 22.06 2hnt N +ATOM 710 HN TYR C 60A 33.315 2.455 21.086 1.00 0.00 2hnt H +ATOM 711 CA TYR C 60A 33.355 4.561 20.530 1.00 22.32 2hnt C +ATOM 712 C TYR C 60A 34.425 4.767 21.594 1.00 22.17 2hnt C +ATOM 713 O TYR C 60A 34.135 4.711 22.800 1.00 22.20 2hnt O +ATOM 714 CB TYR C 60A 32.026 5.210 20.884 1.00 22.46 2hnt C +ATOM 715 CG TYR C 60A 31.888 6.639 21.369 1.00 21.01 2hnt C +ATOM 716 CD1 TYR C 60A 32.330 7.720 20.599 1.00 21.20 2hnt C +ATOM 717 CD2 TYR C 60A 31.232 6.845 22.586 1.00 19.88 2hnt C +ATOM 718 CE1 TYR C 60A 32.095 9.029 21.055 1.00 20.29 2hnt C +ATOM 719 CE2 TYR C 60A 30.994 8.146 23.036 1.00 20.93 2hnt C +ATOM 720 CZ TYR C 60A 31.419 9.238 22.270 1.00 21.20 2hnt C +ATOM 721 OH TYR C 60A 31.162 10.500 22.709 1.00 20.85 2hnt O +ATOM 722 HH TYR C 60A 30.705 10.641 23.530 1.00 0.00 2hnt H +ATOM 723 N PRO C 60B 35.675 5.019 21.152 1.00 22.30 2hnt N +ATOM 724 CA PRO C 60B 36.817 5.129 22.049 1.00 22.69 2hnt C +ATOM 725 C PRO C 60B 36.564 6.154 23.099 1.00 23.73 2hnt C +ATOM 726 O PRO C 60B 36.889 5.895 24.299 1.00 24.28 2hnt O +ATOM 727 CB PRO C 60B 37.964 5.501 21.139 1.00 22.54 2hnt C +ATOM 728 CG PRO C 60B 37.433 5.556 19.716 1.00 22.17 2hnt C +ATOM 729 CD PRO C 60B 35.979 5.208 19.732 1.00 22.40 2hnt C +ATOM 730 N PRO C 60C 35.957 7.272 22.734 1.00 24.06 2hnt N +ATOM 731 CA PRO C 60C 35.693 8.349 23.658 1.00 23.96 2hnt C +ATOM 732 C PRO C 60C 35.110 7.837 24.946 1.00 24.35 2hnt C +ATOM 733 O PRO C 60C 35.179 8.557 25.985 1.00 24.62 2hnt O +ATOM 734 CB PRO C 60C 34.844 9.317 22.873 1.00 23.76 2hnt C +ATOM 735 CG PRO C 60C 34.739 8.787 21.455 1.00 23.60 2hnt C +ATOM 736 CD PRO C 60C 35.509 7.507 21.363 1.00 24.04 2hnt C +ATOM 737 N TRP C 60D 34.519 6.662 24.899 1.00 24.28 2hnt N +ATOM 738 HN TRP C 60D 34.526 6.130 24.029 1.00 0.00 2hnt H +ATOM 739 CA TRP C 60D 33.849 6.106 26.084 1.00 24.52 2hnt C +ATOM 740 C TRP C 60D 34.375 4.708 26.493 1.00 24.24 2hnt C +ATOM 741 O TRP C 60D 33.791 4.037 27.362 1.00 23.08 2hnt O +ATOM 742 CB TRP C 60D 32.371 5.999 25.758 1.00 25.46 2hnt C +ATOM 743 CG TRP C 60D 31.489 5.748 26.963 1.00 26.36 2hnt C +ATOM 744 CD1 TRP C 60D 31.870 5.629 28.241 1.00 27.21 2hnt C +ATOM 745 CD2 TRP C 60D 30.089 5.603 26.896 1.00 27.35 2hnt C +ATOM 746 NE1 TRP C 60D 30.683 5.386 29.003 1.00 28.01 2hnt N +ATOM 747 HE1 TRP C 60D 30.645 5.248 30.013 1.00 0.00 2hnt H +ATOM 748 CE2 TRP C 60D 29.649 5.369 28.191 1.00 28.42 2hnt C +ATOM 749 CE3 TRP C 60D 29.164 5.643 25.851 1.00 28.04 2hnt C +ATOM 750 CZ2 TRP C 60D 28.304 5.153 28.508 1.00 27.85 2hnt C +ATOM 751 CZ3 TRP C 60D 27.812 5.430 26.180 1.00 29.16 2hnt C +ATOM 752 CH2 TRP C 60D 27.403 5.195 27.447 1.00 28.80 2hnt C +ATOM 753 N ASP C 60E 35.477 4.293 25.884 1.00 24.85 2hnt N +ATOM 754 HN ASP C 60E 35.942 4.918 25.226 1.00 0.00 2hnt H +ATOM 755 CA ASP C 60E 36.056 2.949 26.129 1.00 26.28 2hnt C +ATOM 756 C ASP C 60E 35.061 1.905 25.541 1.00 27.02 2hnt C +ATOM 757 O ASP C 60E 34.279 1.348 26.364 1.00 27.38 2hnt O +ATOM 758 CB ASP C 60E 36.242 2.715 27.628 0.01 26.04 2hnt C +ATOM 759 CG ASP C 60E 36.863 1.353 27.943 0.01 25.99 2hnt C +ATOM 760 OD1 ASP C 60E 36.159 0.280 27.816 0.01 25.95 2hnt O +ATOM 761 OD2 ASP C 60E 38.089 1.277 28.334 0.01 25.91 2hnt O +ATOM 762 N LYS C 60F 35.248 1.674 24.253 1.00 26.85 2hnt N +ATOM 763 HN LYS C 60F 36.044 2.059 23.744 1.00 0.00 2hnt H +ATOM 764 CA LYS C 60F 34.223 0.814 23.587 1.00 27.20 2hnt C +ATOM 765 C LYS C 60F 34.846 0.342 22.288 1.00 27.05 2hnt C +ATOM 766 O LYS C 60F 34.954 1.096 21.305 1.00 26.22 2hnt O +ATOM 767 CB LYS C 60F 33.090 1.782 23.336 1.00 29.70 2hnt C +ATOM 768 CG LYS C 60F 31.687 1.509 22.877 1.00 31.93 2hnt C +ATOM 769 CD LYS C 60F 30.735 2.475 23.592 1.00 33.01 2hnt C +ATOM 770 CE LYS C 60F 30.438 2.008 25.012 1.00 33.96 2hnt C +ATOM 771 NZ LYS C 60F 29.069 1.441 25.115 1.00 34.28 2hnt N +ATOM 772 HZ1 LYS C 60F 28.870 1.128 26.065 1.00 0.00 2hnt H +ATOM 773 HZ2 LYS C 60F 28.920 0.695 24.436 1.00 0.00 2hnt H +ATOM 774 HZ3 LYS C 60F 28.364 2.099 24.781 1.00 0.00 2hnt H +ATOM 775 N ASN C 60G 35.352 -0.879 22.416 1.00 27.54 2hnt N +ATOM 776 HN ASN C 60G 35.297 -1.363 23.312 1.00 0.00 2hnt H +ATOM 777 CA ASN C 60G 35.998 -1.538 21.254 1.00 28.16 2hnt C +ATOM 778 C ASN C 60G 35.655 -3.039 21.268 1.00 28.61 2hnt C +ATOM 779 O ASN C 60G 36.598 -3.858 21.434 1.00 29.08 2hnt O +ATOM 780 CB ASN C 60G 37.473 -1.236 21.141 1.00 27.88 2hnt C +ATOM 781 CG ASN C 60G 38.069 -1.688 19.825 1.00 29.40 2hnt C +ATOM 782 OD1 ASN C 60G 37.372 -2.281 18.982 1.00 31.05 2hnt O +ATOM 783 ND2 ASN C 60G 39.361 -1.430 19.577 1.00 30.44 2hnt N +ATOM 784 1HD2 ASN C 60G 39.763 -1.735 18.690 1.00 0.00 2hnt H +ATOM 785 2HD2 ASN C 60G 39.932 -0.944 20.268 1.00 0.00 2hnt H +ATOM 786 N PHE C 60H 34.354 -3.322 21.096 1.00 28.10 2hnt N +ATOM 787 HN PHE C 60H 33.669 -2.580 20.949 1.00 0.00 2hnt H +ATOM 788 CA PHE C 60H 33.946 -4.737 21.126 1.00 27.99 2hnt C +ATOM 789 C PHE C 60H 34.369 -5.388 19.802 1.00 28.65 2hnt C +ATOM 790 O PHE C 60H 34.445 -4.693 18.790 1.00 28.12 2hnt O +ATOM 791 CB PHE C 60H 32.500 -5.083 21.430 1.00 24.15 2hnt C +ATOM 792 CG PHE C 60H 32.061 -4.557 22.763 1.00 21.38 2hnt C +ATOM 793 CD1 PHE C 60H 31.895 -3.185 22.947 1.00 20.70 2hnt C +ATOM 794 CD2 PHE C 60H 31.736 -5.439 23.773 1.00 20.85 2hnt C +ATOM 795 CE1 PHE C 60H 31.511 -2.738 24.218 1.00 21.77 2hnt C +ATOM 796 CE2 PHE C 60H 31.255 -5.004 25.012 1.00 21.86 2hnt C +ATOM 797 CZ PHE C 60H 31.152 -3.625 25.262 1.00 21.24 2hnt C +ATOM 798 N THR C 60I 34.706 -6.659 19.986 1.00 29.66 2hnt N +ATOM 799 HN THR C 60I 34.695 -7.052 20.927 1.00 0.00 2hnt H +ATOM 800 CA THR C 60I 35.099 -7.514 18.839 1.00 29.98 2hnt C +ATOM 801 C THR C 60I 34.104 -8.673 18.798 1.00 29.87 2hnt C +ATOM 802 O THR C 60I 33.476 -8.854 19.864 1.00 29.74 2hnt O +ATOM 803 CB THR C 60I 36.581 -8.021 18.951 1.00 29.90 2hnt C +ATOM 804 OG1 THR C 60I 36.694 -8.589 20.287 1.00 29.63 2hnt O +ATOM 805 HG1 THR C 60I 36.107 -9.313 20.471 1.00 0.00 2hnt H +ATOM 806 CG2 THR C 60I 37.524 -6.859 18.655 1.00 31.10 2hnt C +ATOM 807 N GLU C 61 34.106 -9.401 17.687 1.00 29.86 2hnt N +ATOM 808 HN GLU C 61 34.779 -9.216 16.943 1.00 0.00 2hnt H +ATOM 809 CA GLU C 61 33.116 -10.480 17.555 1.00 30.04 2hnt C +ATOM 810 C GLU C 61 32.953 -11.285 18.840 1.00 30.41 2hnt C +ATOM 811 O GLU C 61 31.794 -11.432 19.283 1.00 30.85 2hnt O +ATOM 812 CB GLU C 61 33.319 -11.465 16.428 1.00 30.13 2hnt C +ATOM 813 CG GLU C 61 33.763 -10.862 15.100 1.00 30.63 2hnt C +ATOM 814 CD GLU C 61 35.174 -10.330 15.052 1.00 31.02 2hnt C +ATOM 815 OE1 GLU C 61 35.993 -11.014 15.715 1.00 30.13 2hnt O +ATOM 816 OE2 GLU C 61 35.437 -9.387 14.304 1.00 31.20 2hnt O +ATOM 817 N ASN C 62 34.091 -11.713 19.374 1.00 30.01 2hnt N +ATOM 818 HN ASN C 62 34.966 -11.471 18.909 1.00 0.00 2hnt H +ATOM 819 CA ASN C 62 34.151 -12.515 20.597 1.00 29.13 2hnt C +ATOM 820 C ASN C 62 33.292 -11.901 21.704 1.00 28.63 2hnt C +ATOM 821 O ASN C 62 32.614 -12.601 22.485 1.00 28.91 2hnt O +ATOM 822 CB ASN C 62 35.597 -12.736 21.046 0.01 28.99 2hnt C +ATOM 823 CG ASN C 62 35.661 -13.468 22.378 0.01 28.91 2hnt C +ATOM 824 OD1 ASN C 62 35.295 -14.650 22.461 0.01 28.84 2hnt O +ATOM 825 ND2 ASN C 62 36.085 -12.759 23.421 0.01 28.85 2hnt N +ATOM 826 1HD2 ASN C 62 36.128 -13.250 24.314 1.00 0.00 2hnt H +ATOM 827 2HD2 ASN C 62 36.386 -11.787 23.353 1.00 0.00 2hnt H +ATOM 828 N ASP C 63 33.307 -10.585 21.718 0.01 27.90 2hnt N +ATOM 829 HN ASP C 63 33.808 -10.089 20.981 1.00 0.00 2hnt H +ATOM 830 CA ASP C 63 32.629 -9.814 22.754 1.00 26.93 2hnt C +ATOM 831 C ASP C 63 31.126 -9.881 22.829 1.00 25.90 2hnt C +ATOM 832 O ASP C 63 30.587 -9.764 23.963 1.00 26.52 2hnt O +ATOM 833 CB ASP C 63 33.209 -8.398 22.792 1.00 29.58 2hnt C +ATOM 834 CG ASP C 63 34.624 -8.397 23.373 1.00 31.54 2hnt C +ATOM 835 OD1 ASP C 63 34.866 -9.162 24.327 1.00 31.90 2hnt O +ATOM 836 OD2 ASP C 63 35.490 -7.679 22.809 1.00 32.88 2hnt O +ATOM 837 N LEU C 64 30.439 -10.149 21.742 1.00 24.47 2hnt N +ATOM 838 HN LEU C 64 30.932 -10.380 20.879 1.00 0.00 2hnt H +ATOM 839 CA LEU C 64 28.962 -10.120 21.752 1.00 22.79 2hnt C +ATOM 840 C LEU C 64 28.294 -11.365 21.186 1.00 21.86 2hnt C +ATOM 841 O LEU C 64 28.862 -12.086 20.374 1.00 21.38 2hnt O +ATOM 842 CB LEU C 64 28.669 -8.974 20.743 1.00 21.89 2hnt C +ATOM 843 CG LEU C 64 29.704 -7.856 20.671 1.00 20.76 2hnt C +ATOM 844 CD1 LEU C 64 29.958 -7.443 19.240 1.00 19.62 2hnt C +ATOM 845 CD2 LEU C 64 29.163 -6.783 21.612 1.00 19.07 2hnt C +ATOM 846 N LEU C 65 27.038 -11.420 21.488 1.00 21.57 2hnt N +ATOM 847 HN LEU C 65 26.707 -10.674 22.100 1.00 0.00 2hnt H +ATOM 848 CA LEU C 65 26.022 -12.388 21.086 1.00 21.66 2hnt C +ATOM 849 C LEU C 65 24.802 -11.532 20.671 1.00 21.90 2hnt C +ATOM 850 O LEU C 65 24.680 -10.387 21.119 1.00 21.79 2hnt O +ATOM 851 CB LEU C 65 25.762 -13.350 22.222 1.00 21.13 2hnt C +ATOM 852 CG LEU C 65 26.444 -14.545 22.825 1.00 20.43 2hnt C +ATOM 853 CD1 LEU C 65 25.631 -15.054 24.029 1.00 19.07 2hnt C +ATOM 854 CD2 LEU C 65 26.599 -15.719 21.846 1.00 19.72 2hnt C +ATOM 855 N VAL C 66 23.875 -12.008 19.876 1.00 22.38 2hnt N +ATOM 856 HN VAL C 66 24.005 -12.949 19.504 1.00 0.00 2hnt H +ATOM 857 CA VAL C 66 22.665 -11.281 19.485 1.00 22.57 2hnt C +ATOM 858 C VAL C 66 21.421 -12.098 19.837 1.00 22.95 2hnt C +ATOM 859 O VAL C 66 21.427 -13.336 19.833 1.00 23.05 2hnt O +ATOM 860 CB VAL C 66 22.698 -10.983 17.982 1.00 22.72 2hnt C +ATOM 861 CG1 VAL C 66 21.687 -9.910 17.607 1.00 24.74 2hnt C +ATOM 862 CG2 VAL C 66 24.053 -10.602 17.448 1.00 24.14 2hnt C +ATOM 863 N ARG C 67 20.327 -11.464 20.176 1.00 23.73 2hnt N +ATOM 864 HN ARG C 67 20.332 -10.449 20.274 1.00 0.00 2hnt H +ATOM 865 CA ARG C 67 19.099 -12.218 20.413 1.00 25.03 2hnt C +ATOM 866 C ARG C 67 18.064 -11.749 19.376 1.00 25.44 2hnt C +ATOM 867 O ARG C 67 17.591 -10.600 19.419 1.00 25.77 2hnt O +ATOM 868 CB ARG C 67 18.442 -12.207 21.784 1.00 27.50 2hnt C +ATOM 869 CG ARG C 67 19.527 -12.264 22.847 1.00 32.20 2hnt C +ATOM 870 CD ARG C 67 18.998 -11.856 24.165 1.00 35.25 2hnt C +ATOM 871 NE ARG C 67 19.026 -13.012 25.050 1.00 39.88 2hnt N +ATOM 872 HE ARG C 67 19.358 -13.915 24.710 1.00 0.00 2hnt H +ATOM 873 CZ ARG C 67 18.609 -12.874 26.321 1.00 43.20 2hnt C +ATOM 874 NH1 ARG C 67 18.156 -11.707 26.802 1.00 44.22 2hnt N +ATOM 875 1HH1 ARG C 67 17.840 -11.602 27.766 1.00 0.00 2hnt H +ATOM 876 2HH1 ARG C 67 18.122 -10.872 26.217 1.00 0.00 2hnt H +ATOM 877 NH2 ARG C 67 18.653 -13.970 27.088 1.00 44.97 2hnt N +ATOM 878 1HH2 ARG C 67 18.337 -13.865 28.052 1.00 0.00 2hnt H +ATOM 879 2HH2 ARG C 67 18.998 -14.858 26.722 1.00 0.00 2hnt H +ATOM 880 N ILE C 68 17.824 -12.684 18.445 1.00 25.08 2hnt N +ATOM 881 HN ILE C 68 18.362 -13.549 18.391 1.00 0.00 2hnt H +ATOM 882 CA ILE C 68 16.738 -12.379 17.512 1.00 24.52 2hnt C +ATOM 883 C ILE C 68 15.404 -12.706 18.209 1.00 24.63 2hnt C +ATOM 884 O ILE C 68 15.263 -13.070 19.403 1.00 23.19 2hnt O +ATOM 885 CB ILE C 68 17.078 -12.910 16.102 1.00 22.71 2hnt C +ATOM 886 CG1 ILE C 68 18.517 -12.428 15.820 1.00 22.37 2hnt C +ATOM 887 CG2 ILE C 68 16.034 -12.341 15.091 1.00 22.44 2hnt C +ATOM 888 CD1 ILE C 68 19.442 -13.314 14.960 1.00 22.14 2hnt C +ATOM 889 N GLY C 69 14.401 -12.207 17.486 1.00 25.20 2hnt N +ATOM 890 HN GLY C 69 14.657 -11.686 16.648 1.00 0.00 2hnt H +ATOM 891 CA GLY C 69 12.999 -12.327 17.764 1.00 26.22 2hnt C +ATOM 892 C GLY C 69 12.434 -12.271 19.159 1.00 27.08 2hnt C +ATOM 893 O GLY C 69 11.456 -12.969 19.456 1.00 26.63 2hnt O +ATOM 894 N LYS C 70 13.008 -11.429 19.986 1.00 28.48 2hnt N +ATOM 895 HN LYS C 70 13.823 -10.913 19.656 1.00 0.00 2hnt H +ATOM 896 CA LYS C 70 12.548 -11.187 21.354 1.00 29.97 2hnt C +ATOM 897 C LYS C 70 11.739 -9.871 21.374 1.00 31.60 2hnt C +ATOM 898 O LYS C 70 12.142 -8.785 20.841 1.00 31.78 2hnt O +ATOM 899 CB LYS C 70 13.696 -10.955 22.322 1.00 30.14 2hnt C +ATOM 900 CG LYS C 70 13.267 -10.575 23.749 1.00 30.69 2hnt C +ATOM 901 CD LYS C 70 14.493 -9.921 24.417 1.00 31.35 2hnt C +ATOM 902 CE LYS C 70 14.198 -9.709 25.885 1.00 31.39 2hnt C +ATOM 903 NZ LYS C 70 13.791 -11.012 26.490 1.00 31.47 2hnt N +ATOM 904 HZ1 LYS C 70 13.592 -10.869 27.480 1.00 0.00 2hnt H +ATOM 905 HZ2 LYS C 70 14.482 -11.746 26.334 1.00 0.00 2hnt H +ATOM 906 HZ3 LYS C 70 13.011 -11.444 25.995 1.00 0.00 2hnt H +ATOM 907 N HIS C 71 10.586 -10.053 22.028 1.00 32.17 2hnt N +ATOM 908 HN HIS C 71 10.315 -10.953 22.424 1.00 0.00 2hnt H +ATOM 909 CA HIS C 71 9.727 -8.837 22.134 1.00 32.90 2hnt C +ATOM 910 C HIS C 71 9.213 -8.873 23.549 1.00 33.56 2hnt C +ATOM 911 O HIS C 71 8.081 -9.284 23.759 1.00 34.05 2hnt O +ATOM 912 CB HIS C 71 8.660 -8.795 21.039 0.01 32.38 2hnt C +ATOM 913 CG HIS C 71 7.735 -7.624 21.085 0.01 32.01 2hnt C +ATOM 914 ND1 HIS C 71 7.839 -6.579 21.967 0.01 31.86 2hnt N +ATOM 915 HD1 HIS C 71 8.554 -6.484 22.689 1.00 0.00 2hnt H +ATOM 916 CD2 HIS C 71 6.684 -7.330 20.276 0.01 31.84 2hnt C +ATOM 917 CE1 HIS C 71 6.866 -5.713 21.734 0.01 31.76 2hnt C +ATOM 918 NE2 HIS C 71 6.149 -6.150 20.723 0.01 31.75 2hnt N +ATOM 919 HE2 HIS C 71 5.328 -5.686 20.334 1.00 0.00 2hnt H +ATOM 920 N SER C 72 10.164 -8.713 24.453 1.00 34.42 2hnt N +ATOM 921 HN SER C 72 11.125 -8.575 24.142 1.00 0.00 2hnt H +ATOM 922 CA SER C 72 9.873 -8.729 25.906 1.00 34.63 2hnt C +ATOM 923 C SER C 72 8.717 -9.703 26.183 1.00 34.26 2hnt C +ATOM 924 O SER C 72 9.073 -10.865 26.413 1.00 34.21 2hnt O +ATOM 925 CB SER C 72 9.544 -7.339 26.416 0.01 34.43 2hnt C +ATOM 926 OG SER C 72 9.044 -7.380 27.741 0.01 34.39 2hnt O +ATOM 927 HG SER C 72 8.838 -6.509 28.060 1.00 0.00 2hnt H +TER 928 SER C 72 +ATOM 928 N GLU E 80 12.854 -16.960 21.728 1.00 23.70 2hnt N +ATOM 929 HN1 GLU E 80 12.537 -17.739 21.151 1.00 0.00 2hnt H +ATOM 930 HN2 GLU E 80 12.055 -16.466 22.126 1.00 0.00 2hnt H +ATOM 931 HN3 GLU E 80 13.291 -17.307 22.582 1.00 0.00 2hnt H +ATOM 932 CA GLU E 80 13.740 -16.025 21.051 1.00 23.90 2hnt C +ATOM 933 C GLU E 80 14.920 -16.810 20.516 1.00 23.28 2hnt C +ATOM 934 O GLU E 80 14.791 -18.026 20.337 1.00 23.80 2hnt O +ATOM 935 CB GLU E 80 14.204 -14.886 21.894 1.00 26.03 2hnt C +ATOM 936 CG GLU E 80 15.437 -14.871 22.752 1.00 30.08 2hnt C +ATOM 937 CD GLU E 80 15.353 -13.810 23.846 1.00 33.66 2hnt C +ATOM 938 OE1 GLU E 80 14.509 -13.977 24.737 1.00 34.98 2hnt O +ATOM 939 OE2 GLU E 80 16.165 -12.844 23.725 1.00 33.65 2hnt O +ATOM 940 N LYS E 81 15.979 -16.141 20.179 1.00 22.69 2hnt N +ATOM 941 HN LYS E 81 16.011 -15.133 20.332 1.00 0.00 2hnt H +ATOM 942 CA LYS E 81 17.123 -16.819 19.583 1.00 22.42 2hnt C +ATOM 943 C LYS E 81 18.388 -15.997 19.877 1.00 22.71 2hnt C +ATOM 944 O LYS E 81 18.364 -14.828 19.468 1.00 22.95 2hnt O +ATOM 945 CB LYS E 81 17.039 -16.961 18.064 1.00 19.72 2hnt C +ATOM 946 CG LYS E 81 18.156 -17.847 17.506 0.01 20.73 2hnt C +ATOM 947 CD LYS E 81 18.396 -17.614 16.024 0.01 20.74 2hnt C +ATOM 948 CE LYS E 81 19.574 -18.427 15.522 0.01 20.95 2hnt C +ATOM 949 NZ LYS E 81 19.950 -18.021 14.146 0.01 21.05 2hnt N +ATOM 950 HZ1 LYS E 81 20.742 -18.568 13.808 1.00 0.00 2hnt H +ATOM 951 HZ2 LYS E 81 20.131 -17.019 14.085 1.00 0.00 2hnt H +ATOM 952 HZ3 LYS E 81 19.156 -18.074 13.508 1.00 0.00 2hnt H +ATOM 953 N ILE E 82 19.400 -16.687 20.404 1.00 22.19 2hnt N +ATOM 954 HN ILE E 82 19.258 -17.666 20.653 1.00 0.00 2hnt H +ATOM 955 CA ILE E 82 20.706 -16.077 20.634 1.00 21.60 2hnt C +ATOM 956 C ILE E 82 21.608 -16.380 19.467 1.00 21.66 2hnt C +ATOM 957 O ILE E 82 21.432 -17.355 18.725 1.00 21.72 2hnt O +ATOM 958 CB ILE E 82 21.150 -16.433 22.072 1.00 22.34 2hnt C +ATOM 959 CG1 ILE E 82 20.339 -15.542 23.064 1.00 21.96 2hnt C +ATOM 960 CG2 ILE E 82 22.679 -16.217 22.286 1.00 24.26 2hnt C +ATOM 961 CD1 ILE E 82 18.974 -16.087 23.548 1.00 21.06 2hnt C +ATOM 962 N SER E 83 22.438 -15.450 19.020 1.00 22.22 2hnt N +ATOM 963 HN SER E 83 22.459 -14.533 19.467 1.00 0.00 2hnt H +ATOM 964 CA SER E 83 23.335 -15.729 17.878 1.00 22.47 2hnt C +ATOM 965 C SER E 83 24.748 -15.198 18.189 1.00 22.91 2hnt C +ATOM 966 O SER E 83 24.964 -14.273 18.975 1.00 22.90 2hnt O +ATOM 967 CB SER E 83 22.829 -15.291 16.526 1.00 21.03 2hnt C +ATOM 968 OG SER E 83 22.151 -16.275 15.794 1.00 18.05 2hnt O +ATOM 969 HG SER E 83 21.832 -15.999 14.943 1.00 0.00 2hnt H +ATOM 970 N MET E 84 25.681 -15.872 17.543 1.00 22.71 2hnt N +ATOM 971 HN MET E 84 25.362 -16.643 16.957 1.00 0.00 2hnt H +ATOM 972 CA MET E 84 27.107 -15.633 17.578 1.00 22.78 2hnt C +ATOM 973 C MET E 84 27.541 -14.913 16.311 1.00 22.64 2hnt C +ATOM 974 O MET E 84 26.952 -15.157 15.245 1.00 22.35 2hnt O +ATOM 975 CB MET E 84 27.790 -16.987 17.714 1.00 25.76 2hnt C +ATOM 976 CG MET E 84 27.404 -17.515 19.077 1.00 28.70 2hnt C +ATOM 977 SD MET E 84 28.699 -18.768 19.472 1.00 32.38 2hnt S +ATOM 978 CE MET E 84 28.023 -19.214 21.100 1.00 30.17 2hnt C +ATOM 979 N LEU E 85 28.547 -14.067 16.468 1.00 22.48 2hnt N +ATOM 980 HN LEU E 85 28.987 -13.980 17.384 1.00 0.00 2hnt H +ATOM 981 CA LEU E 85 29.046 -13.248 15.350 1.00 22.45 2hnt C +ATOM 982 C LEU E 85 30.258 -13.886 14.717 1.00 22.41 2hnt C +ATOM 983 O LEU E 85 31.058 -14.507 15.402 1.00 22.46 2hnt O +ATOM 984 CB LEU E 85 29.254 -11.816 15.918 1.00 23.09 2hnt C +ATOM 985 CG LEU E 85 27.895 -11.179 16.242 1.00 23.52 2hnt C +ATOM 986 CD1 LEU E 85 27.949 -10.152 17.345 1.00 23.33 2hnt C +ATOM 987 CD2 LEU E 85 27.356 -10.608 14.925 1.00 23.73 2hnt C +ATOM 988 N GLU E 86 30.403 -13.662 13.445 1.00 22.86 2hnt N +ATOM 989 HN GLU E 86 29.716 -13.087 12.958 1.00 0.00 2hnt H +ATOM 990 CA GLU E 86 31.528 -14.216 12.699 1.00 24.28 2hnt C +ATOM 991 C GLU E 86 32.481 -13.095 12.286 1.00 25.13 2hnt C +ATOM 992 O GLU E 86 33.737 -13.193 12.171 1.00 25.29 2hnt O +ATOM 993 CB GLU E 86 30.916 -14.900 11.504 1.00 27.30 2hnt C +ATOM 994 CG GLU E 86 31.591 -16.144 10.916 1.00 31.00 2hnt C +ATOM 995 CD GLU E 86 31.833 -15.872 9.444 1.00 33.34 2hnt C +ATOM 996 OE1 GLU E 86 32.870 -15.165 9.389 1.00 33.84 2hnt O +ATOM 997 OE2 GLU E 86 31.041 -16.165 8.555 1.00 34.37 2hnt O +ATOM 998 N LYS E 87 31.840 -11.949 12.036 1.00 25.24 2hnt N +ATOM 999 HN LYS E 87 30.825 -11.906 12.129 1.00 0.00 2hnt H +ATOM 1000 CA LYS E 87 32.586 -10.753 11.629 1.00 25.27 2hnt C +ATOM 1001 C LYS E 87 31.784 -9.513 12.036 1.00 25.10 2hnt C +ATOM 1002 O LYS E 87 30.666 -9.633 12.527 1.00 24.68 2hnt O +ATOM 1003 CB LYS E 87 33.085 -10.706 10.194 1.00 24.17 2hnt C +ATOM 1004 CG LYS E 87 34.502 -11.265 10.024 0.01 24.51 2hnt C +ATOM 1005 CD LYS E 87 35.243 -10.557 8.899 0.01 24.46 2hnt C +ATOM 1006 CE LYS E 87 36.723 -10.877 8.899 0.01 24.50 2hnt C +ATOM 1007 NZ LYS E 87 37.437 -10.039 7.902 0.01 24.50 2hnt N +ATOM 1008 HZ1 LYS E 87 38.434 -10.255 7.902 1.00 0.00 2hnt H +ATOM 1009 HZ2 LYS E 87 37.264 -9.045 8.049 1.00 0.00 2hnt H +ATOM 1010 HZ3 LYS E 87 37.030 -10.128 6.971 1.00 0.00 2hnt H +ATOM 1011 N ILE E 88 32.532 -8.436 11.986 1.00 25.07 2hnt N +ATOM 1012 HN ILE E 88 33.513 -8.552 11.732 1.00 0.00 2hnt H +ATOM 1013 CA ILE E 88 32.061 -7.090 12.267 1.00 25.33 2hnt C +ATOM 1014 C ILE E 88 32.649 -6.153 11.193 1.00 25.34 2hnt C +ATOM 1015 O ILE E 88 33.888 -6.179 11.021 1.00 25.34 2hnt O +ATOM 1016 CB ILE E 88 32.516 -6.678 13.698 1.00 25.41 2hnt C +ATOM 1017 CG1 ILE E 88 31.403 -6.787 14.757 1.00 26.22 2hnt C +ATOM 1018 CG2 ILE E 88 33.130 -5.255 13.798 1.00 25.87 2hnt C +ATOM 1019 CD1 ILE E 88 31.872 -6.136 16.119 1.00 25.82 2hnt C +ATOM 1020 N TYR E 89 31.784 -5.379 10.560 1.00 24.90 2hnt N +ATOM 1021 HN TYR E 89 30.788 -5.477 10.757 1.00 0.00 2hnt H +ATOM 1022 CA TYR E 89 32.229 -4.380 9.578 1.00 24.93 2hnt C +ATOM 1023 C TYR E 89 31.686 -2.992 9.997 1.00 23.81 2hnt C +ATOM 1024 O TYR E 89 30.511 -2.840 10.364 1.00 23.16 2hnt O +ATOM 1025 CB TYR E 89 31.943 -4.693 8.100 1.00 28.70 2hnt C +ATOM 1026 CG TYR E 89 32.223 -6.137 7.771 1.00 31.49 2hnt C +ATOM 1027 CD1 TYR E 89 31.531 -7.163 8.434 1.00 32.74 2hnt C +ATOM 1028 CD2 TYR E 89 33.152 -6.463 6.789 1.00 33.40 2hnt C +ATOM 1029 CE1 TYR E 89 31.768 -8.501 8.134 1.00 34.88 2hnt C +ATOM 1030 CE2 TYR E 89 33.439 -7.805 6.501 1.00 35.60 2hnt C +ATOM 1031 CZ TYR E 89 32.772 -8.820 7.202 1.00 36.52 2hnt C +ATOM 1032 OH TYR E 89 33.163 -10.112 6.945 1.00 37.55 2hnt O +ATOM 1033 HH TYR E 89 32.711 -10.800 7.420 1.00 0.00 2hnt H +ATOM 1034 N ILE E 90 32.662 -2.065 10.037 1.00 22.66 2hnt N +ATOM 1035 HN ILE E 90 33.604 -2.365 9.785 1.00 0.00 2hnt H +ATOM 1036 CA ILE E 90 32.482 -0.669 10.411 1.00 21.03 2hnt C +ATOM 1037 C ILE E 90 32.787 0.277 9.235 1.00 20.09 2hnt C +ATOM 1038 O ILE E 90 33.841 0.128 8.583 1.00 19.60 2hnt O +ATOM 1039 CB ILE E 90 33.236 -0.183 11.693 1.00 19.51 2hnt C +ATOM 1040 CG1 ILE E 90 33.134 -1.161 12.876 1.00 19.20 2hnt C +ATOM 1041 CG2 ILE E 90 32.607 1.175 12.133 1.00 18.70 2hnt C +ATOM 1042 CD1 ILE E 90 32.096 -0.679 13.940 1.00 20.48 2hnt C +ATOM 1043 N HIS E 91 31.835 1.208 9.060 1.00 19.45 2hnt N +ATOM 1044 HN HIS E 91 31.035 1.281 9.688 1.00 0.00 2hnt H +ATOM 1045 CA HIS E 91 32.005 2.117 7.916 1.00 19.28 2hnt C +ATOM 1046 C HIS E 91 33.448 2.614 7.957 1.00 19.19 2hnt C +ATOM 1047 O HIS E 91 33.861 3.115 9.023 1.00 19.48 2hnt O +ATOM 1048 CB HIS E 91 30.965 3.271 7.776 1.00 18.14 2hnt C +ATOM 1049 CG HIS E 91 31.022 3.839 6.385 1.00 17.36 2hnt C +ATOM 1050 ND1 HIS E 91 32.052 4.632 5.925 1.00 16.61 2hnt N +ATOM 1051 HD1 HIS E 91 32.795 5.038 6.494 1.00 0.00 2hnt H +ATOM 1052 CD2 HIS E 91 30.271 3.535 5.290 1.00 17.74 2hnt C +ATOM 1053 CE1 HIS E 91 31.909 4.776 4.606 1.00 16.94 2hnt C +ATOM 1054 NE2 HIS E 91 30.859 4.105 4.181 1.00 16.63 2hnt N +ATOM 1055 HE2 HIS E 91 30.541 4.023 3.215 1.00 0.00 2hnt H +ATOM 1056 N PRO E 92 34.173 2.461 6.860 1.00 18.89 2hnt N +ATOM 1057 CA PRO E 92 35.523 2.977 6.766 1.00 19.47 2hnt C +ATOM 1058 C PRO E 92 35.564 4.433 7.208 1.00 20.93 2hnt C +ATOM 1059 O PRO E 92 36.623 4.764 7.789 1.00 21.33 2hnt O +ATOM 1060 CB PRO E 92 35.976 2.903 5.315 1.00 18.90 2hnt C +ATOM 1061 CG PRO E 92 34.870 2.193 4.606 1.00 18.80 2hnt C +ATOM 1062 CD PRO E 92 33.753 1.903 5.591 1.00 18.74 2hnt C +ATOM 1063 N ARG E 93 34.545 5.249 6.868 1.00 21.64 2hnt N +ATOM 1064 HN ARG E 93 33.733 4.905 6.355 1.00 0.00 2hnt H +ATOM 1065 CA ARG E 93 34.660 6.651 7.270 1.00 21.65 2hnt C +ATOM 1066 C ARG E 93 33.845 7.079 8.450 1.00 22.07 2hnt C +ATOM 1067 O ARG E 93 33.599 8.302 8.527 1.00 23.11 2hnt O +ATOM 1068 CB ARG E 93 34.581 7.690 6.170 1.00 21.98 2hnt C +ATOM 1069 CG ARG E 93 35.593 7.356 5.072 1.00 23.71 2hnt C +ATOM 1070 CD ARG E 93 34.819 7.520 3.794 1.00 26.36 2hnt C +ATOM 1071 NE ARG E 93 35.716 7.227 2.674 1.00 29.03 2hnt N +ATOM 1072 HE ARG E 93 36.654 6.885 2.884 1.00 0.00 2hnt H +ATOM 1073 CZ ARG E 93 35.374 7.383 1.395 0.01 28.22 2hnt C +ATOM 1074 NH1 ARG E 93 34.163 7.800 1.036 0.01 28.32 2hnt N +ATOM 1075 1HH1 ARG E 93 33.901 7.919 0.057 1.00 0.00 2hnt H +ATOM 1076 2HH1 ARG E 93 33.460 7.949 1.760 1.00 0.00 2hnt H +ATOM 1077 NH2 ARG E 93 36.293 7.188 0.448 0.01 28.31 2hnt N +ATOM 1078 1HH2 ARG E 93 36.031 7.307 -0.531 1.00 0.00 2hnt H +ATOM 1079 2HH2 ARG E 93 37.222 6.868 0.723 1.00 0.00 2hnt H +ATOM 1080 N TYR E 94 33.536 6.197 9.358 1.00 22.21 2hnt N +ATOM 1081 HN TYR E 94 33.772 5.213 9.226 1.00 0.00 2hnt H +ATOM 1082 CA TYR E 94 32.833 6.648 10.591 1.00 22.82 2hnt C +ATOM 1083 C TYR E 94 33.634 7.840 11.136 1.00 25.23 2hnt C +ATOM 1084 O TYR E 94 34.878 7.882 10.982 1.00 25.73 2hnt O +ATOM 1085 CB TYR E 94 32.935 5.469 11.546 1.00 16.51 2hnt C +ATOM 1086 CG TYR E 94 32.506 5.649 12.974 1.00 11.73 2hnt C +ATOM 1087 CD1 TYR E 94 31.388 6.420 13.276 1.00 10.22 2hnt C +ATOM 1088 CD2 TYR E 94 33.073 4.861 13.977 1.00 10.00 2hnt C +ATOM 1089 CE1 TYR E 94 30.907 6.460 14.570 1.00 10.00 2hnt C +ATOM 1090 CE2 TYR E 94 32.587 4.856 15.277 1.00 10.00 2hnt C +ATOM 1091 CZ TYR E 94 31.539 5.714 15.556 1.00 10.00 2hnt C +ATOM 1092 OH TYR E 94 30.928 5.617 16.782 1.00 10.06 2hnt O +ATOM 1093 HH TYR E 94 31.360 5.107 17.457 1.00 0.00 2hnt H +ATOM 1094 N ASN E 95 32.968 8.789 11.780 1.00 27.08 2hnt N +ATOM 1095 HN ASN E 95 31.956 8.685 11.859 1.00 0.00 2hnt H +ATOM 1096 CA ASN E 95 33.585 9.993 12.396 1.00 28.19 2hnt C +ATOM 1097 C ASN E 95 33.194 9.862 13.868 1.00 29.77 2hnt C +ATOM 1098 O ASN E 95 32.165 10.439 14.273 1.00 29.72 2hnt O +ATOM 1099 CB ASN E 95 33.105 11.250 11.696 0.01 28.08 2hnt C +ATOM 1100 CG ASN E 95 34.195 12.272 11.438 0.01 27.94 2hnt C +ATOM 1101 OD1 ASN E 95 33.926 13.362 10.909 0.01 27.91 2hnt O +ATOM 1102 ND2 ASN E 95 35.435 11.913 11.765 0.01 27.87 2hnt N +ATOM 1103 1HD2 ASN E 95 35.656 11.017 12.200 1.00 0.00 2hnt H +ATOM 1104 2HD2 ASN E 95 36.168 12.600 11.591 1.00 0.00 2hnt H +ATOM 1105 N TRP E 96 33.911 8.958 14.564 1.00 31.14 2hnt N +ATOM 1106 HN TRP E 96 34.684 8.452 14.133 1.00 0.00 2hnt H +ATOM 1107 CA TRP E 96 33.531 8.723 15.997 1.00 32.33 2hnt C +ATOM 1108 C TRP E 96 34.199 9.845 16.778 1.00 33.14 2hnt C +ATOM 1109 O TRP E 96 33.833 10.126 17.931 1.00 32.60 2hnt O +ATOM 1110 CB TRP E 96 34.004 7.362 16.511 1.00 32.74 2hnt C +ATOM 1111 CG TRP E 96 35.525 7.310 16.414 1.00 33.13 2hnt C +ATOM 1112 CD1 TRP E 96 36.257 6.731 15.454 1.00 33.37 2hnt C +ATOM 1113 CD2 TRP E 96 36.411 7.909 17.343 1.00 33.86 2hnt C +ATOM 1114 NE1 TRP E 96 37.631 6.992 15.761 1.00 33.82 2hnt N +ATOM 1115 HE1 TRP E 96 38.430 6.683 15.208 1.00 0.00 2hnt H +ATOM 1116 CE2 TRP E 96 37.697 7.693 16.869 1.00 33.82 2hnt C +ATOM 1117 CE3 TRP E 96 36.229 8.621 18.534 1.00 35.22 2hnt C +ATOM 1118 CZ2 TRP E 96 38.840 8.178 17.517 1.00 34.47 2hnt C +ATOM 1119 CZ3 TRP E 96 37.385 9.092 19.187 1.00 36.33 2hnt C +ATOM 1120 CH2 TRP E 96 38.629 8.882 18.700 1.00 35.76 2hnt C +ATOM 1121 N ARG E 97 35.130 10.415 16.032 1.00 33.99 2hnt N +ATOM 1122 HN ARG E 97 35.224 10.083 15.072 1.00 0.00 2hnt H +ATOM 1123 CA ARG E 97 36.035 11.478 16.460 1.00 34.60 2hnt C +ATOM 1124 C ARG E 97 35.409 12.880 16.368 1.00 34.57 2hnt C +ATOM 1125 O ARG E 97 35.505 13.674 17.311 1.00 34.67 2hnt O +ATOM 1126 CB ARG E 97 37.273 11.454 15.575 1.00 36.17 2hnt C +ATOM 1127 CG ARG E 97 38.571 11.621 16.352 1.00 37.02 2hnt C +ATOM 1128 CD ARG E 97 39.685 12.153 15.466 1.00 38.76 2hnt C +ATOM 1129 NE ARG E 97 39.502 11.771 14.061 1.00 39.71 2hnt N +ATOM 1130 HE ARG E 97 38.996 10.908 13.861 1.00 0.00 2hnt H +ATOM 1131 CZ ARG E 97 39.958 12.484 13.029 0.01 39.32 2hnt C +ATOM 1132 NH1 ARG E 97 40.612 13.635 13.228 0.01 39.34 2hnt N +ATOM 1133 1HH1 ARG E 97 40.716 13.919 14.202 1.00 0.00 2hnt H +ATOM 1134 2HH1 ARG E 97 40.960 14.180 12.439 1.00 0.00 2hnt H +ATOM 1135 NH2 ARG E 97 39.821 12.111 11.751 0.01 39.32 2hnt N +ATOM 1136 1HH2 ARG E 97 39.323 11.234 11.599 1.00 0.00 2hnt H +ATOM 1137 2HH2 ARG E 97 40.169 12.656 10.962 1.00 0.00 2hnt H +ATOM 1138 N GLU E 97A 34.776 13.206 15.235 1.00 34.11 2hnt N +ATOM 1139 HN GLU E 97A 34.708 12.527 14.477 1.00 0.00 2hnt H +ATOM 1140 CA GLU E 97A 34.172 14.556 15.079 1.00 33.52 2hnt C +ATOM 1141 C GLU E 97A 32.680 14.560 15.461 1.00 33.27 2hnt C +ATOM 1142 O GLU E 97A 32.284 15.107 16.499 1.00 33.71 2hnt O +ATOM 1143 CB GLU E 97A 34.282 15.074 13.624 1.00 33.18 2hnt C +ATOM 1144 CG GLU E 97A 34.613 16.584 13.509 1.00 34.01 2hnt C +ATOM 1145 CD GLU E 97A 33.534 17.426 12.792 1.00 35.55 2hnt C +ATOM 1146 OE1 GLU E 97A 32.429 17.715 13.392 1.00 35.16 2hnt O +ATOM 1147 OE2 GLU E 97A 33.727 17.863 11.589 1.00 35.48 2hnt O +ATOM 1148 N ASN E 98 31.842 13.914 14.655 1.00 32.53 2hnt N +ATOM 1149 HN ASN E 98 32.206 13.370 13.872 1.00 0.00 2hnt H +ATOM 1150 CA ASN E 98 30.381 13.982 14.891 1.00 32.26 2hnt C +ATOM 1151 C ASN E 98 29.600 12.741 14.421 1.00 32.39 2hnt C +ATOM 1152 O ASN E 98 28.625 12.860 13.666 1.00 33.11 2hnt O +ATOM 1153 CB ASN E 98 29.800 15.173 14.116 1.00 31.76 2hnt C +ATOM 1154 CG ASN E 98 30.108 15.129 12.609 1.00 31.04 2hnt C +ATOM 1155 OD1 ASN E 98 30.819 14.236 12.144 1.00 30.63 2hnt O +ATOM 1156 ND2 ASN E 98 29.610 16.053 11.805 1.00 29.90 2hnt N +ATOM 1157 1HD2 ASN E 98 29.022 16.792 12.190 1.00 0.00 2hnt H +ATOM 1158 2HD2 ASN E 98 29.814 16.024 10.806 1.00 0.00 2hnt H +ATOM 1159 N LEU E 99 30.011 11.574 14.894 1.00 31.45 2hnt N +ATOM 1160 HN LEU E 99 30.809 11.555 15.529 1.00 0.00 2hnt H +ATOM 1161 CA LEU E 99 29.354 10.291 14.534 1.00 29.76 2hnt C +ATOM 1162 C LEU E 99 28.895 10.315 13.063 1.00 28.50 2hnt C +ATOM 1163 O LEU E 99 27.715 9.991 12.794 1.00 28.47 2hnt O +ATOM 1164 CB LEU E 99 28.104 10.045 15.394 1.00 29.01 2hnt C +ATOM 1165 CG LEU E 99 28.398 9.754 16.870 1.00 30.48 2hnt C +ATOM 1166 CD1 LEU E 99 27.127 9.719 17.726 1.00 29.90 2hnt C +ATOM 1167 CD2 LEU E 99 29.088 8.406 17.096 1.00 29.49 2hnt C +ATOM 1168 N ASP E 100 29.732 10.789 12.159 1.00 27.30 2hnt N +ATOM 1169 HN ASP E 100 30.655 11.148 12.402 1.00 0.00 2hnt H +ATOM 1170 CA ASP E 100 29.232 10.760 10.771 1.00 26.98 2hnt C +ATOM 1171 C ASP E 100 29.469 9.332 10.256 1.00 27.22 2hnt C +ATOM 1172 O ASP E 100 30.514 8.684 10.512 1.00 27.53 2hnt O +ATOM 1173 CB ASP E 100 29.702 11.954 9.995 1.00 26.32 2hnt C +ATOM 1174 CG ASP E 100 29.150 11.898 8.590 1.00 28.58 2hnt C +ATOM 1175 OD1 ASP E 100 27.941 11.572 8.468 1.00 29.83 2hnt O +ATOM 1176 OD2 ASP E 100 29.894 12.029 7.602 1.00 29.86 2hnt O +ATOM 1177 N ARG E 101 28.467 8.806 9.553 1.00 26.49 2hnt N +ATOM 1178 HN ARG E 101 27.653 9.400 9.395 1.00 0.00 2hnt H +ATOM 1179 CA ARG E 101 28.422 7.453 8.983 1.00 25.55 2hnt C +ATOM 1180 C ARG E 101 28.463 6.418 10.131 1.00 24.68 2hnt C +ATOM 1181 O ARG E 101 29.366 5.564 10.188 1.00 24.46 2hnt O +ATOM 1182 CB ARG E 101 29.490 7.183 7.944 1.00 26.25 2hnt C +ATOM 1183 CG ARG E 101 29.871 8.370 7.069 1.00 28.61 2hnt C +ATOM 1184 CD ARG E 101 30.728 7.912 5.952 1.00 31.32 2hnt C +ATOM 1185 NE ARG E 101 31.182 8.882 4.968 1.00 34.16 2hnt N +ATOM 1186 HE ARG E 101 31.072 8.655 3.980 1.00 0.00 2hnt H +ATOM 1187 CZ ARG E 101 31.736 10.057 5.290 1.00 36.16 2hnt C +ATOM 1188 NH1 ARG E 101 31.868 10.400 6.574 1.00 36.30 2hnt N +ATOM 1189 1HH1 ARG E 101 31.436 9.829 7.301 1.00 0.00 2hnt H +ATOM 1190 2HH1 ARG E 101 32.290 11.295 6.819 1.00 0.00 2hnt H +ATOM 1191 NH2 ARG E 101 32.303 10.806 4.336 1.00 37.01 2hnt N +ATOM 1192 1HH2 ARG E 101 32.202 10.544 3.355 1.00 0.00 2hnt H +ATOM 1193 2HH2 ARG E 101 32.725 11.701 4.581 1.00 0.00 2hnt H +ATOM 1194 N ASP E 102 27.523 6.575 11.052 1.00 23.19 2hnt N +ATOM 1195 HN ASP E 102 26.847 7.329 10.930 1.00 0.00 2hnt H +ATOM 1196 CA ASP E 102 27.407 5.723 12.233 1.00 22.44 2hnt C +ATOM 1197 C ASP E 102 26.751 4.400 11.828 1.00 22.27 2hnt C +ATOM 1198 O ASP E 102 25.581 4.140 12.215 1.00 22.30 2hnt O +ATOM 1199 CB ASP E 102 26.659 6.506 13.323 1.00 22.17 2hnt C +ATOM 1200 CG ASP E 102 26.667 5.886 14.695 1.00 22.05 2hnt C +ATOM 1201 OD1 ASP E 102 27.561 5.082 15.019 1.00 23.47 2hnt O +ATOM 1202 OD2 ASP E 102 25.722 6.017 15.486 1.00 21.48 2hnt O +ATOM 1203 N ILE E 103 27.555 3.491 11.278 1.00 21.95 2hnt N +ATOM 1204 HN ILE E 103 28.552 3.687 11.192 1.00 0.00 2hnt H +ATOM 1205 CA ILE E 103 27.011 2.183 10.784 1.00 21.33 2hnt C +ATOM 1206 C ILE E 103 28.048 1.055 10.703 1.00 21.78 2hnt C +ATOM 1207 O ILE E 103 29.193 1.106 10.177 1.00 21.65 2hnt O +ATOM 1208 CB ILE E 103 26.350 2.620 9.419 1.00 17.11 2hnt C +ATOM 1209 CG1 ILE E 103 25.235 1.717 8.898 1.00 15.79 2hnt C +ATOM 1210 CG2 ILE E 103 27.468 2.880 8.373 1.00 16.20 2hnt C +ATOM 1211 CD1 ILE E 103 24.721 2.080 7.465 1.00 13.13 2hnt C +ATOM 1212 N ALA E 104 27.581 -0.084 11.193 1.00 21.89 2hnt N +ATOM 1213 HN ALA E 104 26.616 -0.064 11.523 1.00 0.00 2hnt H +ATOM 1214 CA ALA E 104 28.271 -1.361 11.320 1.00 22.63 2hnt C +ATOM 1215 C ALA E 104 27.363 -2.550 10.965 1.00 23.30 2hnt C +ATOM 1216 O ALA E 104 26.173 -2.621 11.357 1.00 23.97 2hnt O +ATOM 1217 CB ALA E 104 28.693 -1.586 12.775 1.00 22.61 2hnt C +ATOM 1218 N LEU E 105 27.995 -3.509 10.290 1.00 22.80 2hnt N +ATOM 1219 HN LEU E 105 28.989 -3.401 10.089 1.00 0.00 2hnt H +ATOM 1220 CA LEU E 105 27.299 -4.719 9.827 1.00 21.73 2hnt C +ATOM 1221 C LEU E 105 27.811 -5.867 10.657 1.00 21.38 2hnt C +ATOM 1222 O LEU E 105 29.029 -5.850 10.778 1.00 21.77 2hnt O +ATOM 1223 CB LEU E 105 27.565 -4.943 8.324 1.00 19.52 2hnt C +ATOM 1224 CG LEU E 105 26.569 -4.269 7.355 1.00 16.78 2hnt C +ATOM 1225 CD1 LEU E 105 26.776 -4.772 5.939 1.00 14.44 2hnt C +ATOM 1226 CD2 LEU E 105 25.144 -4.571 7.798 1.00 13.32 2hnt C +ATOM 1227 N MET E 106 26.972 -6.717 11.136 1.00 21.55 2hnt N +ATOM 1228 HN MET E 106 25.974 -6.550 11.006 1.00 0.00 2hnt H +ATOM 1229 CA MET E 106 27.400 -7.915 11.861 1.00 21.77 2hnt C +ATOM 1230 C MET E 106 26.989 -9.190 11.120 1.00 22.66 2hnt C +ATOM 1231 O MET E 106 25.820 -9.592 11.261 1.00 22.64 2hnt O +ATOM 1232 CB MET E 106 26.869 -7.853 13.268 1.00 20.99 2hnt C +ATOM 1233 CG MET E 106 27.557 -6.688 13.948 1.00 21.91 2hnt C +ATOM 1234 SD MET E 106 26.481 -6.366 15.372 1.00 24.52 2hnt S +ATOM 1235 CE MET E 106 26.955 -7.642 16.540 1.00 24.23 2hnt C +ATOM 1236 N LYS E 107 27.837 -9.699 10.231 1.00 23.45 2hnt N +ATOM 1237 HN LYS E 107 28.694 -9.184 10.028 1.00 0.00 2hnt H +ATOM 1238 CA LYS E 107 27.600 -10.961 9.531 1.00 24.47 2hnt C +ATOM 1239 C LYS E 107 27.463 -12.089 10.581 1.00 25.22 2hnt C +ATOM 1240 O LYS E 107 28.479 -12.470 11.190 1.00 25.39 2hnt O +ATOM 1241 CB LYS E 107 28.776 -11.455 8.667 1.00 24.49 2hnt C +ATOM 1242 CG LYS E 107 28.777 -12.983 8.584 1.00 25.56 2hnt C +ATOM 1243 CD LYS E 107 28.972 -13.513 7.168 1.00 27.82 2hnt C +ATOM 1244 CE LYS E 107 30.432 -13.422 6.771 1.00 30.53 2hnt C +ATOM 1245 NZ LYS E 107 30.758 -13.575 5.331 1.00 31.92 2hnt N +ATOM 1246 HZ1 LYS E 107 31.740 -13.514 5.064 1.00 0.00 2hnt H +ATOM 1247 HZ2 LYS E 107 30.217 -12.901 4.788 1.00 0.00 2hnt H +ATOM 1248 HZ3 LYS E 107 30.368 -14.453 4.987 1.00 0.00 2hnt H +ATOM 1249 N LEU E 108 26.275 -12.637 10.711 1.00 25.58 2hnt N +ATOM 1250 HN LEU E 108 25.494 -12.278 10.162 1.00 0.00 2hnt H +ATOM 1251 CA LEU E 108 26.055 -13.754 11.632 1.00 25.84 2hnt C +ATOM 1252 C LEU E 108 26.890 -14.963 11.153 1.00 26.54 2hnt C +ATOM 1253 O LEU E 108 27.338 -15.152 10.023 1.00 26.56 2hnt O +ATOM 1254 CB LEU E 108 24.584 -14.066 11.803 1.00 23.48 2hnt C +ATOM 1255 CG LEU E 108 23.696 -13.171 12.627 1.00 22.86 2hnt C +ATOM 1256 CD1 LEU E 108 22.378 -13.914 12.928 1.00 23.52 2hnt C +ATOM 1257 CD2 LEU E 108 24.398 -12.773 13.910 1.00 20.80 2hnt C +ATOM 1258 N LYS E 109 27.110 -15.783 12.143 1.00 27.48 2hnt N +ATOM 1259 HN LYS E 109 26.675 -15.497 13.020 1.00 0.00 2hnt H +ATOM 1260 CA LYS E 109 27.851 -17.017 12.234 1.00 28.76 2hnt C +ATOM 1261 C LYS E 109 27.088 -18.152 11.522 1.00 29.00 2hnt C +ATOM 1262 O LYS E 109 27.627 -18.960 10.763 1.00 28.97 2hnt O +ATOM 1263 CB LYS E 109 27.952 -17.460 13.728 1.00 29.45 2hnt C +ATOM 1264 CG LYS E 109 29.292 -18.196 13.908 1.00 31.15 2hnt C +ATOM 1265 CD LYS E 109 30.314 -17.527 12.979 1.00 32.47 2hnt C +ATOM 1266 CE LYS E 109 31.515 -18.389 12.643 1.00 33.98 2hnt C +ATOM 1267 NZ LYS E 109 32.623 -18.373 13.635 1.00 32.89 2hnt N +ATOM 1268 HZ1 LYS E 109 33.431 -18.953 13.409 1.00 0.00 2hnt H +ATOM 1269 HZ2 LYS E 109 32.266 -18.620 14.558 1.00 0.00 2hnt H +ATOM 1270 HZ3 LYS E 109 32.922 -17.413 13.806 1.00 0.00 2hnt H +ATOM 1271 N LYS E 110 25.835 -18.130 11.933 1.00 28.87 2hnt N +ATOM 1272 HN LYS E 110 25.521 -17.399 12.571 1.00 0.00 2hnt H +ATOM 1273 CA LYS E 110 24.893 -19.154 11.475 1.00 28.99 2hnt C +ATOM 1274 C LYS E 110 23.573 -18.483 11.095 1.00 28.19 2hnt C +ATOM 1275 O LYS E 110 22.870 -17.930 11.980 1.00 28.32 2hnt O +ATOM 1276 CB LYS E 110 24.791 -20.160 12.624 1.00 30.81 2hnt C +ATOM 1277 CG LYS E 110 24.377 -21.582 12.301 1.00 31.89 2hnt C +ATOM 1278 CD LYS E 110 24.477 -22.541 13.490 1.00 32.85 2hnt C +ATOM 1279 CE LYS E 110 23.247 -22.600 14.358 1.00 34.07 2hnt C +ATOM 1280 NZ LYS E 110 23.201 -21.545 15.408 1.00 35.23 2hnt N +ATOM 1281 HZ1 LYS E 110 22.368 -21.585 15.996 1.00 0.00 2hnt H +ATOM 1282 HZ2 LYS E 110 23.303 -20.619 14.992 1.00 0.00 2hnt H +ATOM 1283 HZ3 LYS E 110 24.046 -21.570 15.979 1.00 0.00 2hnt H +ATOM 1284 N PRO E 111 23.276 -18.609 9.795 1.00 26.85 2hnt N +ATOM 1285 CA PRO E 111 22.028 -18.093 9.214 1.00 25.54 2hnt C +ATOM 1286 C PRO E 111 20.831 -18.554 10.027 1.00 23.65 2hnt C +ATOM 1287 O PRO E 111 20.710 -19.761 10.225 1.00 23.92 2hnt O +ATOM 1288 CB PRO E 111 21.961 -18.610 7.779 1.00 25.82 2hnt C +ATOM 1289 CG PRO E 111 23.230 -19.362 7.537 1.00 26.41 2hnt C +ATOM 1290 CD PRO E 111 24.077 -19.332 8.798 1.00 26.54 2hnt C +ATOM 1291 N VAL E 112 20.098 -17.627 10.543 1.00 21.98 2hnt N +ATOM 1292 HN VAL E 112 20.383 -16.667 10.349 1.00 0.00 2hnt H +ATOM 1293 CA VAL E 112 18.899 -17.792 11.379 1.00 21.03 2hnt C +ATOM 1294 C VAL E 112 17.729 -18.278 10.491 1.00 20.42 2hnt C +ATOM 1295 O VAL E 112 17.784 -18.160 9.250 1.00 20.43 2hnt O +ATOM 1296 CB VAL E 112 18.650 -16.422 12.066 1.00 19.69 2hnt C +ATOM 1297 CG1 VAL E 112 18.434 -15.329 10.988 1.00 19.93 2hnt C +ATOM 1298 CG2 VAL E 112 17.565 -16.358 13.114 1.00 17.81 2hnt C +ATOM 1299 N ALA E 113 16.703 -18.798 11.148 1.00 19.31 2hnt N +ATOM 1300 HN ALA E 113 16.769 -18.854 12.164 1.00 0.00 2hnt H +ATOM 1301 CA ALA E 113 15.488 -19.295 10.519 1.00 18.67 2hnt C +ATOM 1302 C ALA E 113 14.308 -18.387 10.806 1.00 17.87 2hnt C +ATOM 1303 O ALA E 113 13.952 -18.133 11.965 1.00 17.66 2hnt O +ATOM 1304 CB ALA E 113 15.159 -20.715 10.991 1.00 18.40 2hnt C +ATOM 1305 N PHE E 114 13.729 -17.922 9.723 1.00 16.97 2hnt N +ATOM 1306 HN PHE E 114 14.101 -18.181 8.809 1.00 0.00 2hnt H +ATOM 1307 CA PHE E 114 12.571 -17.047 9.795 1.00 16.51 2hnt C +ATOM 1308 C PHE E 114 11.410 -17.824 10.408 1.00 16.86 2hnt C +ATOM 1309 O PHE E 114 11.287 -19.044 10.219 1.00 16.62 2hnt O +ATOM 1310 CB PHE E 114 12.222 -16.518 8.406 1.00 14.90 2hnt C +ATOM 1311 CG PHE E 114 13.381 -15.746 7.773 1.00 11.75 2hnt C +ATOM 1312 CD1 PHE E 114 14.334 -15.126 8.592 1.00 11.52 2hnt C +ATOM 1313 CD2 PHE E 114 13.490 -15.663 6.382 1.00 10.00 2hnt C +ATOM 1314 CE1 PHE E 114 15.405 -14.433 8.018 1.00 11.41 2hnt C +ATOM 1315 CE2 PHE E 114 14.563 -14.972 5.807 1.00 11.72 2hnt C +ATOM 1316 CZ PHE E 114 15.521 -14.359 6.625 1.00 13.01 2hnt C +ATOM 1317 N SER E 115 10.632 -17.063 11.126 1.00 17.63 2hnt N +ATOM 1318 HN SER E 115 10.871 -16.074 11.191 1.00 0.00 2hnt H +ATOM 1319 CA SER E 115 9.443 -17.519 11.845 1.00 17.61 2hnt C +ATOM 1320 C SER E 115 8.493 -16.330 11.914 1.00 17.67 2hnt C +ATOM 1321 O SER E 115 8.698 -15.315 11.236 1.00 17.91 2hnt O +ATOM 1322 CB SER E 115 9.831 -18.034 13.234 1.00 14.99 2hnt C +ATOM 1323 OG SER E 115 9.618 -17.026 14.207 1.00 16.92 2hnt O +ATOM 1324 HG SER E 115 9.859 -17.345 15.069 1.00 0.00 2hnt H +ATOM 1325 N ASP E 116 7.451 -16.468 12.697 1.00 17.62 2hnt N +ATOM 1326 HN ASP E 116 7.324 -17.338 13.214 1.00 0.00 2hnt H +ATOM 1327 CA ASP E 116 6.463 -15.392 12.843 1.00 17.37 2hnt C +ATOM 1328 C ASP E 116 6.971 -14.291 13.787 1.00 18.71 2hnt C +ATOM 1329 O ASP E 116 6.216 -13.408 14.216 1.00 20.11 2hnt O +ATOM 1330 CB ASP E 116 5.158 -15.930 13.412 1.00 14.36 2hnt C +ATOM 1331 CG ASP E 116 4.482 -16.967 12.518 1.00 14.10 2hnt C +ATOM 1332 OD1 ASP E 116 4.945 -17.213 11.338 1.00 11.49 2hnt O +ATOM 1333 OD2 ASP E 116 3.446 -17.594 12.950 1.00 15.51 2hnt O +ATOM 1334 N TYR E 117 8.246 -14.348 14.114 1.00 18.63 2hnt N +ATOM 1335 HN TYR E 117 8.820 -15.113 13.759 1.00 0.00 2hnt H +ATOM 1336 CA TYR E 117 8.857 -13.327 14.983 1.00 18.86 2hnt C +ATOM 1337 C TYR E 117 10.295 -13.053 14.542 1.00 18.24 2hnt C +ATOM 1338 O TYR E 117 11.051 -12.350 15.221 1.00 18.95 2hnt O +ATOM 1339 CB TYR E 117 8.848 -13.771 16.448 1.00 21.12 2hnt C +ATOM 1340 CG TYR E 117 7.537 -14.437 16.885 1.00 22.97 2hnt C +ATOM 1341 CD1 TYR E 117 7.297 -15.777 16.567 1.00 23.20 2hnt C +ATOM 1342 CD2 TYR E 117 6.578 -13.711 17.610 1.00 24.85 2hnt C +ATOM 1343 CE1 TYR E 117 6.110 -16.395 16.976 1.00 24.30 2hnt C +ATOM 1344 CE2 TYR E 117 5.390 -14.330 18.020 1.00 25.15 2hnt C +ATOM 1345 CZ TYR E 117 5.157 -15.673 17.704 1.00 25.22 2hnt C +ATOM 1346 OH TYR E 117 4.007 -16.277 18.107 1.00 25.00 2hnt O +ATOM 1347 HH TYR E 117 3.360 -15.787 18.601 1.00 0.00 2hnt H +ATOM 1348 N ILE E 118 10.629 -13.622 13.411 1.00 16.53 2hnt N +ATOM 1349 HN ILE E 118 9.942 -14.211 12.940 1.00 0.00 2hnt H +ATOM 1350 CA ILE E 118 11.946 -13.450 12.793 1.00 15.75 2hnt C +ATOM 1351 C ILE E 118 11.710 -13.310 11.302 1.00 15.56 2hnt C +ATOM 1352 O ILE E 118 11.113 -14.188 10.659 1.00 16.37 2hnt O +ATOM 1353 CB ILE E 118 12.843 -14.634 13.162 1.00 14.56 2hnt C +ATOM 1354 CG1 ILE E 118 13.632 -14.391 14.456 1.00 10.83 2hnt C +ATOM 1355 CG2 ILE E 118 13.888 -14.961 12.092 1.00 14.45 2hnt C +ATOM 1356 CD1 ILE E 118 12.985 -15.031 15.688 1.00 10.00 2hnt C +ATOM 1357 N HIS E 119 12.184 -12.205 10.782 1.00 15.26 2hnt N +ATOM 1358 HN HIS E 119 12.741 -11.575 11.360 1.00 0.00 2hnt H +ATOM 1359 CA HIS E 119 11.928 -11.865 9.397 1.00 14.98 2hnt C +ATOM 1360 C HIS E 119 12.637 -10.573 9.004 1.00 13.99 2hnt C +ATOM 1361 O HIS E 119 12.516 -9.554 9.702 1.00 13.71 2hnt O +ATOM 1362 CB HIS E 119 10.429 -11.665 9.232 1.00 17.60 2hnt C +ATOM 1363 CG HIS E 119 10.014 -11.755 7.787 1.00 18.89 2hnt C +ATOM 1364 ND1 HIS E 119 9.476 -12.915 7.257 1.00 19.43 2hnt N +ATOM 1365 HD1 HIS E 119 9.298 -13.782 7.764 1.00 0.00 2hnt H +ATOM 1366 CD2 HIS E 119 10.073 -10.849 6.788 1.00 18.18 2hnt C +ATOM 1367 CE1 HIS E 119 9.235 -12.698 5.981 1.00 18.28 2hnt C +ATOM 1368 NE2 HIS E 119 9.588 -11.469 5.684 1.00 18.35 2hnt N +ATOM 1369 HE2 HIS E 119 9.509 -11.044 4.760 1.00 0.00 2hnt H +ATOM 1370 N PRO E 120 13.367 -10.598 7.879 1.00 13.33 2hnt N +ATOM 1371 CA PRO E 120 14.124 -9.454 7.397 1.00 12.96 2hnt C +ATOM 1372 C PRO E 120 13.297 -8.202 7.279 1.00 12.91 2hnt C +ATOM 1373 O PRO E 120 12.045 -8.251 7.483 1.00 13.15 2hnt O +ATOM 1374 CB PRO E 120 14.677 -9.900 6.066 1.00 12.90 2hnt C +ATOM 1375 CG PRO E 120 14.252 -11.339 5.847 1.00 12.94 2hnt C +ATOM 1376 CD PRO E 120 13.450 -11.788 7.028 1.00 13.32 2hnt C +ATOM 1377 N VAL E 121 14.031 -7.160 6.955 1.00 12.16 2hnt N +ATOM 1378 HN VAL E 121 15.040 -7.296 6.889 1.00 0.00 2hnt H +ATOM 1379 CA VAL E 121 13.510 -5.823 6.682 1.00 11.07 2hnt C +ATOM 1380 C VAL E 121 14.114 -5.395 5.350 1.00 10.78 2hnt C +ATOM 1381 O VAL E 121 15.126 -5.968 4.914 1.00 10.00 2hnt O +ATOM 1382 CB VAL E 121 13.910 -4.857 7.802 1.00 11.73 2hnt C +ATOM 1383 CG1 VAL E 121 15.369 -4.412 7.709 1.00 10.70 2hnt C +ATOM 1384 CG2 VAL E 121 13.081 -3.567 7.815 1.00 11.98 2hnt C +ATOM 1385 N CYS E 122 13.474 -4.415 4.760 1.00 11.48 2hnt N +ATOM 1386 HN CYS E 122 12.675 -4.001 5.240 1.00 0.00 2hnt H +ATOM 1387 CA CYS E 122 13.849 -3.884 3.445 1.00 11.94 2hnt C +ATOM 1388 C CYS E 122 14.714 -2.637 3.568 1.00 12.16 2hnt C +ATOM 1389 O CYS E 122 14.624 -1.866 4.509 1.00 11.39 2hnt O +ATOM 1390 CB CYS E 122 12.588 -3.453 2.686 1.00 14.54 2hnt C +ATOM 1391 SG CYS E 122 11.364 -4.827 2.439 1.00 15.86 2hnt S +ATOM 1392 N LEU E 123 15.600 -2.582 2.635 1.00 13.58 2hnt N +ATOM 1393 HN LEU E 123 15.671 -3.394 2.022 1.00 0.00 2hnt H +ATOM 1394 CA LEU E 123 16.524 -1.463 2.363 1.00 15.73 2hnt C +ATOM 1395 C LEU E 123 15.848 -0.805 1.140 1.00 17.42 2hnt C +ATOM 1396 O LEU E 123 15.134 -1.448 0.321 1.00 17.99 2hnt O +ATOM 1397 CB LEU E 123 17.946 -1.989 2.273 1.00 15.41 2hnt C +ATOM 1398 CG LEU E 123 18.738 -2.743 3.338 1.00 13.62 2hnt C +ATOM 1399 CD1 LEU E 123 20.125 -3.051 2.768 1.00 12.69 2hnt C +ATOM 1400 CD2 LEU E 123 18.878 -2.016 4.656 1.00 10.00 2hnt C +ATOM 1401 N PRO E 124 15.934 0.502 1.042 1.00 18.83 2hnt N +ATOM 1402 CA PRO E 124 15.150 1.196 0.011 1.00 19.88 2hnt C +ATOM 1403 C PRO E 124 15.974 1.303 -1.264 1.00 21.07 2hnt C +ATOM 1404 O PRO E 124 17.216 1.208 -1.196 1.00 22.28 2hnt O +ATOM 1405 CB PRO E 124 14.891 2.577 0.597 1.00 19.75 2hnt C +ATOM 1406 CG PRO E 124 15.795 2.721 1.778 1.00 19.60 2hnt C +ATOM 1407 CD PRO E 124 16.551 1.429 1.992 1.00 19.25 2hnt C +ATOM 1408 N ASP E 125 15.282 1.750 -2.274 1.00 21.52 2hnt N +ATOM 1409 HN ASP E 125 14.288 1.931 -2.131 1.00 0.00 2hnt H +ATOM 1410 CA ASP E 125 15.846 2.009 -3.607 1.00 22.76 2hnt C +ATOM 1411 C ASP E 125 15.726 3.525 -3.798 1.00 23.09 2hnt C +ATOM 1412 O ASP E 125 15.128 4.148 -2.901 1.00 23.32 2hnt O +ATOM 1413 CB ASP E 125 15.069 1.163 -4.613 1.00 25.48 2hnt C +ATOM 1414 CG ASP E 125 13.562 1.289 -4.489 1.00 26.89 2hnt C +ATOM 1415 OD1 ASP E 125 12.888 1.004 -3.482 1.00 25.66 2hnt O +ATOM 1416 OD2 ASP E 125 13.034 1.686 -5.562 1.00 29.03 2hnt O +ATOM 1417 N ARG E 126 16.341 4.075 -4.830 1.00 23.37 2hnt N +ATOM 1418 HN ARG E 126 16.885 3.476 -5.452 1.00 0.00 2hnt H +ATOM 1419 CA ARG E 126 16.273 5.514 -5.118 1.00 23.10 2hnt C +ATOM 1420 C ARG E 126 14.818 5.978 -5.160 1.00 23.27 2hnt C +ATOM 1421 O ARG E 126 14.506 6.963 -4.431 1.00 23.53 2hnt O +ATOM 1422 CB ARG E 126 17.106 5.943 -6.315 1.00 21.32 2hnt C +ATOM 1423 CG ARG E 126 17.067 7.446 -6.573 0.01 22.13 2hnt C +ATOM 1424 CD ARG E 126 17.985 7.872 -7.665 0.01 22.27 2hnt C +ATOM 1425 NE ARG E 126 17.902 9.309 -7.897 0.01 22.55 2hnt N +ATOM 1426 HE ARG E 126 17.263 9.850 -7.314 1.00 0.00 2hnt H +ATOM 1427 CZ ARG E 126 18.607 9.962 -8.821 0.01 22.66 2hnt C +ATOM 1428 NH1 ARG E 126 19.468 9.335 -9.617 0.01 22.72 2hnt N +ATOM 1429 1HH1 ARG E 126 20.007 9.835 -10.324 1.00 0.00 2hnt H +ATOM 1430 2HH1 ARG E 126 19.602 8.330 -9.508 1.00 0.00 2hnt H +ATOM 1431 NH2 ARG E 126 18.432 11.276 -8.963 0.01 22.71 2hnt N +ATOM 1432 1HH2 ARG E 126 18.971 11.776 -9.670 1.00 0.00 2hnt H +ATOM 1433 2HH2 ARG E 126 17.772 11.757 -8.352 1.00 0.00 2hnt H +ATOM 1434 N GLU E 127 13.865 5.255 -5.727 1.00 23.20 2hnt N +ATOM 1435 HN GLU E 127 14.088 4.363 -6.169 1.00 0.00 2hnt H +ATOM 1436 CA GLU E 127 12.483 5.752 -5.713 1.00 23.78 2hnt C +ATOM 1437 C GLU E 127 11.791 5.768 -4.363 1.00 23.77 2hnt C +ATOM 1438 O GLU E 127 11.066 6.779 -4.158 1.00 23.91 2hnt O +ATOM 1439 CB GLU E 127 11.578 5.119 -6.747 1.00 28.04 2hnt C +ATOM 1440 CG GLU E 127 12.117 4.704 -8.114 1.00 34.19 2hnt C +ATOM 1441 CD GLU E 127 12.907 5.716 -8.898 1.00 38.26 2hnt C +ATOM 1442 OE1 GLU E 127 12.684 6.925 -8.756 1.00 39.90 2hnt O +ATOM 1443 OE2 GLU E 127 13.791 5.240 -9.679 1.00 40.33 2hnt O +ATOM 1444 N THR E 128 11.920 4.800 -3.471 1.00 23.25 2hnt N +ATOM 1445 HN THR E 128 12.521 4.010 -3.706 1.00 0.00 2hnt H +ATOM 1446 CA THR E 128 11.250 4.791 -2.159 1.00 23.37 2hnt C +ATOM 1447 C THR E 128 11.775 5.846 -1.168 1.00 23.24 2hnt C +ATOM 1448 O THR E 128 11.050 6.334 -0.258 1.00 22.78 2hnt O +ATOM 1449 CB THR E 128 11.278 3.375 -1.430 1.00 23.36 2hnt C +ATOM 1450 OG1 THR E 128 11.071 2.358 -2.475 1.00 24.62 2hnt O +ATOM 1451 HG1 THR E 128 11.088 1.513 -2.040 1.00 0.00 2hnt H +ATOM 1452 CG2 THR E 128 10.292 3.172 -0.287 1.00 20.93 2hnt C +ATOM 1453 N ALA E 129 13.063 6.138 -1.331 1.00 22.85 2hnt N +ATOM 1454 HN ALA E 129 13.586 5.653 -2.060 1.00 0.00 2hnt H +ATOM 1455 CA ALA E 129 13.768 7.137 -0.498 1.00 22.28 2hnt C +ATOM 1456 C ALA E 129 13.379 8.573 -0.877 1.00 21.56 2hnt C +ATOM 1457 O ALA E 129 12.963 9.367 0.008 1.00 21.33 2hnt O +ATOM 1458 CB ALA E 129 15.274 6.936 -0.557 1.00 22.97 2hnt C +ATOM 1459 N ALA E 129A 13.485 8.826 -2.185 1.00 20.43 2hnt N +ATOM 1460 HN ALA E 129A 13.836 8.102 -2.812 1.00 0.00 2hnt H +ATOM 1461 CA ALA E 129A 13.100 10.139 -2.732 1.00 19.20 2hnt C +ATOM 1462 C ALA E 129A 11.679 10.557 -2.354 1.00 18.76 2hnt C +ATOM 1463 O ALA E 129A 11.408 11.692 -1.875 1.00 18.27 2hnt O +ATOM 1464 CB ALA E 129A 13.273 10.094 -4.237 1.00 18.14 2hnt C +ATOM 1465 N SER E 129B 10.784 9.559 -2.429 1.00 18.54 2hnt N +ATOM 1466 HN SER E 129B 11.104 8.619 -2.664 1.00 0.00 2hnt H +ATOM 1467 CA SER E 129B 9.365 9.787 -2.183 1.00 18.10 2hnt C +ATOM 1468 C SER E 129B 8.925 9.798 -0.727 1.00 17.21 2hnt C +ATOM 1469 O SER E 129B 7.869 10.439 -0.484 1.00 16.75 2hnt O +ATOM 1470 CB SER E 129B 8.346 8.910 -2.903 1.00 20.30 2hnt C +ATOM 1471 OG SER E 129B 8.712 7.612 -3.289 1.00 22.88 2hnt O +ATOM 1472 HG SER E 129B 8.077 7.066 -3.737 1.00 0.00 2hnt H +ATOM 1473 N LEU E 129C 9.759 9.109 0.057 1.00 16.52 2hnt N +ATOM 1474 HN LEU E 129C 10.654 8.758 -0.283 1.00 0.00 2hnt H +ATOM 1475 CA LEU E 129C 9.303 8.882 1.462 1.00 15.34 2hnt C +ATOM 1476 C LEU E 129C 9.951 9.820 2.446 1.00 14.77 2hnt C +ATOM 1477 O LEU E 129C 9.330 10.326 3.408 1.00 15.38 2hnt O +ATOM 1478 CB LEU E 129C 9.455 7.360 1.681 1.00 13.10 2hnt C +ATOM 1479 CG LEU E 129C 8.276 6.504 1.198 1.00 11.91 2hnt C +ATOM 1480 CD1 LEU E 129C 8.701 5.071 0.888 1.00 11.01 2hnt C +ATOM 1481 CD2 LEU E 129C 7.150 6.496 2.239 1.00 10.13 2hnt C +ATOM 1482 N LEU E 130 11.239 9.979 2.207 1.00 13.59 2hnt N +ATOM 1483 HN LEU E 130 11.633 9.496 1.399 1.00 0.00 2hnt H +ATOM 1484 CA LEU E 130 12.146 10.799 3.018 1.00 12.08 2hnt C +ATOM 1485 C LEU E 130 11.739 12.260 3.001 1.00 11.19 2hnt C +ATOM 1486 O LEU E 130 12.318 13.019 2.191 1.00 10.00 2hnt O +ATOM 1487 CB LEU E 130 13.547 10.566 2.405 1.00 12.13 2hnt C +ATOM 1488 CG LEU E 130 14.273 9.541 3.305 1.00 12.47 2hnt C +ATOM 1489 CD1 LEU E 130 15.556 9.127 2.599 1.00 11.45 2hnt C +ATOM 1490 CD2 LEU E 130 14.293 10.226 4.684 1.00 10.00 2hnt C +ATOM 1491 N GLN E 131 10.752 12.469 3.900 1.00 11.05 2hnt N +ATOM 1492 HN GLN E 131 10.417 11.749 4.540 1.00 0.00 2hnt H +ATOM 1493 CA GLN E 131 10.211 13.829 3.866 1.00 11.70 2hnt C +ATOM 1494 C GLN E 131 9.537 14.368 5.093 1.00 11.97 2hnt C +ATOM 1495 O GLN E 131 8.833 13.682 5.828 1.00 12.00 2hnt O +ATOM 1496 CB GLN E 131 9.233 13.930 2.697 1.00 14.30 2hnt C +ATOM 1497 CG GLN E 131 10.071 14.175 1.431 1.00 18.33 2hnt C +ATOM 1498 CD GLN E 131 8.999 14.231 0.350 1.00 21.05 2hnt C +ATOM 1499 OE1 GLN E 131 8.658 15.331 -0.059 1.00 22.14 2hnt O +ATOM 1500 NE2 GLN E 131 8.360 13.062 0.298 1.00 22.29 2hnt N +ATOM 1501 1HE2 GLN E 131 8.645 12.144 0.639 1.00 0.00 2hnt H +ATOM 1502 2HE2 GLN E 131 7.642 13.099 -0.426 1.00 0.00 2hnt H +ATOM 1503 N ALA E 132 9.662 15.694 5.058 1.00 12.06 2hnt N +ATOM 1504 HN ALA E 132 10.086 16.135 4.242 1.00 0.00 2hnt H +ATOM 1505 CA ALA E 132 9.205 16.526 6.164 1.00 12.70 2hnt C +ATOM 1506 C ALA E 132 7.784 16.279 6.562 1.00 13.59 2hnt C +ATOM 1507 O ALA E 132 6.898 16.484 5.748 1.00 14.69 2hnt O +ATOM 1508 CB ALA E 132 9.506 17.971 5.827 1.00 13.92 2hnt C +ATOM 1509 N GLY E 133 7.574 15.873 7.781 1.00 14.60 2hnt N +ATOM 1510 HN GLY E 133 8.398 15.714 8.361 1.00 0.00 2hnt H +ATOM 1511 CA GLY E 133 6.276 15.623 8.399 1.00 15.00 2hnt C +ATOM 1512 C GLY E 133 5.883 14.159 8.187 1.00 15.25 2hnt C +ATOM 1513 O GLY E 133 4.916 13.790 8.894 1.00 15.12 2hnt O +ATOM 1514 N TYR E 134 6.638 13.507 7.317 1.00 14.82 2hnt N +ATOM 1515 HN TYR E 134 7.380 14.000 6.820 1.00 0.00 2hnt H +ATOM 1516 CA TYR E 134 6.414 12.078 7.062 1.00 15.43 2hnt C +ATOM 1517 C TYR E 134 6.983 11.242 8.220 1.00 15.65 2hnt C +ATOM 1518 O TYR E 134 8.182 11.208 8.494 1.00 15.27 2hnt O +ATOM 1519 CB TYR E 134 7.111 11.622 5.766 1.00 15.80 2hnt C +ATOM 1520 CG TYR E 134 6.326 12.054 4.545 1.00 16.69 2hnt C +ATOM 1521 CD1 TYR E 134 5.186 12.874 4.558 1.00 16.47 2hnt C +ATOM 1522 CD2 TYR E 134 6.875 11.700 3.319 1.00 17.27 2hnt C +ATOM 1523 CE1 TYR E 134 4.596 13.265 3.367 1.00 16.30 2hnt C +ATOM 1524 CE2 TYR E 134 6.247 12.027 2.126 1.00 17.79 2hnt C +ATOM 1525 CZ TYR E 134 5.112 12.825 2.140 1.00 17.16 2hnt C +ATOM 1526 OH TYR E 134 4.579 13.034 0.882 1.00 16.11 2hnt O +ATOM 1527 HH TYR E 134 3.802 13.580 0.892 1.00 0.00 2hnt H +ATOM 1528 N LYS E 135 6.068 10.571 8.871 1.00 16.30 2hnt N +ATOM 1529 HN LYS E 135 5.111 10.645 8.525 1.00 0.00 2hnt H +ATOM 1530 CA LYS E 135 6.275 9.741 10.024 1.00 17.14 2hnt C +ATOM 1531 C LYS E 135 6.963 8.396 9.757 1.00 18.25 2hnt C +ATOM 1532 O LYS E 135 6.497 7.643 8.917 1.00 18.08 2hnt O +ATOM 1533 CB LYS E 135 5.035 9.369 10.847 1.00 15.26 2hnt C +ATOM 1534 CG LYS E 135 4.358 10.636 11.361 1.00 14.85 2hnt C +ATOM 1535 CD LYS E 135 3.435 10.248 12.504 1.00 13.86 2hnt C +ATOM 1536 CE LYS E 135 2.826 11.563 12.992 1.00 13.28 2hnt C +ATOM 1537 NZ LYS E 135 1.870 11.119 14.025 1.00 14.99 2hnt N +ATOM 1538 HZ1 LYS E 135 1.464 11.996 14.351 1.00 0.00 2hnt H +ATOM 1539 HZ2 LYS E 135 2.275 10.538 14.759 1.00 0.00 2hnt H +ATOM 1540 HZ3 LYS E 135 1.192 10.426 13.709 1.00 0.00 2hnt H +ATOM 1541 N GLY E 136 7.922 8.203 10.676 1.00 18.85 2hnt N +ATOM 1542 HN GLY E 136 8.100 8.982 11.311 1.00 0.00 2hnt H +ATOM 1543 CA GLY E 136 8.736 7.018 10.874 1.00 18.81 2hnt C +ATOM 1544 C GLY E 136 8.392 6.386 12.251 1.00 18.60 2hnt C +ATOM 1545 O GLY E 136 7.898 7.041 13.205 1.00 17.42 2hnt O +ATOM 1546 N ARG E 137 8.652 5.068 12.273 1.00 18.66 2hnt N +ATOM 1547 HN ARG E 137 9.032 4.555 11.478 1.00 0.00 2hnt H +ATOM 1548 CA ARG E 137 8.328 4.439 13.575 1.00 19.85 2hnt C +ATOM 1549 C ARG E 137 9.623 4.015 14.236 1.00 20.26 2hnt C +ATOM 1550 O ARG E 137 10.500 3.519 13.515 1.00 21.18 2hnt O +ATOM 1551 CB ARG E 137 7.238 3.394 13.474 1.00 21.12 2hnt C +ATOM 1552 CG ARG E 137 7.150 2.412 14.645 1.00 22.08 2hnt C +ATOM 1553 CD ARG E 137 5.704 2.158 14.955 1.00 22.01 2hnt C +ATOM 1554 NE ARG E 137 5.171 1.246 13.968 1.00 21.61 2hnt N +ATOM 1555 HE ARG E 137 5.854 0.862 13.315 1.00 0.00 2hnt H +ATOM 1556 CZ ARG E 137 3.929 0.838 13.790 1.00 20.71 2hnt C +ATOM 1557 NH1 ARG E 137 2.909 1.232 14.527 1.00 19.74 2hnt N +ATOM 1558 1HH1 ARG E 137 1.949 0.917 14.389 1.00 0.00 2hnt H +ATOM 1559 2HH1 ARG E 137 3.057 1.946 15.241 1.00 0.00 2hnt H +ATOM 1560 NH2 ARG E 137 3.733 -0.104 12.848 1.00 21.70 2hnt N +ATOM 1561 1HH2 ARG E 137 2.773 -0.419 12.710 1.00 0.00 2hnt H +ATOM 1562 2HH2 ARG E 137 4.522 -0.409 12.278 1.00 0.00 2hnt H +ATOM 1563 N VAL E 138 9.754 4.222 15.518 1.00 20.25 2hnt N +ATOM 1564 HN VAL E 138 8.983 4.657 16.025 1.00 0.00 2hnt H +ATOM 1565 CA VAL E 138 10.984 3.848 16.269 1.00 20.85 2hnt C +ATOM 1566 C VAL E 138 10.672 2.901 17.430 1.00 20.55 2hnt C +ATOM 1567 O VAL E 138 9.706 3.022 18.209 1.00 20.29 2hnt O +ATOM 1568 CB VAL E 138 11.718 5.189 16.542 1.00 21.10 2hnt C +ATOM 1569 CG1 VAL E 138 13.124 5.097 17.110 1.00 20.35 2hnt C +ATOM 1570 CG2 VAL E 138 11.801 5.985 15.234 1.00 20.71 2hnt C +ATOM 1571 N THR E 139 11.527 1.898 17.591 1.00 20.58 2hnt N +ATOM 1572 HN THR E 139 12.333 1.844 16.969 1.00 0.00 2hnt H +ATOM 1573 CA THR E 139 11.369 0.858 18.625 1.00 20.65 2hnt C +ATOM 1574 C THR E 139 12.628 0.482 19.400 1.00 20.68 2hnt C +ATOM 1575 O THR E 139 13.725 0.391 18.837 1.00 20.25 2hnt O +ATOM 1576 CB THR E 139 10.898 -0.509 17.955 1.00 19.22 2hnt C +ATOM 1577 OG1 THR E 139 11.870 -0.664 16.886 1.00 16.99 2hnt O +ATOM 1578 HG1 THR E 139 12.747 -0.680 17.251 1.00 0.00 2hnt H +ATOM 1579 CG2 THR E 139 9.491 -0.483 17.370 1.00 21.76 2hnt C +ATOM 1580 N GLY E 140 12.398 0.120 20.654 1.00 21.32 2hnt N +ATOM 1581 HN GLY E 140 11.452 0.168 21.032 1.00 0.00 2hnt H +ATOM 1582 CA GLY E 140 13.495 -0.347 21.495 1.00 22.49 2hnt C +ATOM 1583 C GLY E 140 13.183 -0.575 22.977 1.00 23.35 2hnt C +ATOM 1584 O GLY E 140 12.093 -0.483 23.594 1.00 23.21 2hnt O +ATOM 1585 N TRP E 141 14.370 -0.820 23.584 1.00 23.72 2hnt N +ATOM 1586 HN TRP E 141 15.227 -0.810 23.031 1.00 0.00 2hnt H +ATOM 1587 CA TRP E 141 14.444 -1.099 25.018 1.00 23.72 2hnt C +ATOM 1588 C TRP E 141 15.236 -0.070 25.808 1.00 24.03 2hnt C +ATOM 1589 O TRP E 141 15.439 -0.479 26.955 1.00 24.00 2hnt O +ATOM 1590 CB TRP E 141 14.994 -2.496 25.296 1.00 21.97 2hnt C +ATOM 1591 CG TRP E 141 14.039 -3.638 25.290 1.00 19.24 2hnt C +ATOM 1592 CD1 TRP E 141 13.187 -4.068 26.272 1.00 19.78 2hnt C +ATOM 1593 CD2 TRP E 141 13.870 -4.540 24.204 1.00 17.82 2hnt C +ATOM 1594 NE1 TRP E 141 12.512 -5.222 25.909 1.00 19.51 2hnt N +ATOM 1595 HE1 TRP E 141 11.859 -5.756 26.482 1.00 0.00 2hnt H +ATOM 1596 CE2 TRP E 141 12.901 -5.502 24.620 1.00 19.28 2hnt C +ATOM 1597 CE3 TRP E 141 14.386 -4.562 22.921 1.00 17.02 2hnt C +ATOM 1598 CZ2 TRP E 141 12.455 -6.524 23.781 1.00 18.15 2hnt C +ATOM 1599 CZ3 TRP E 141 13.893 -5.535 22.056 1.00 17.82 2hnt C +ATOM 1600 CH2 TRP E 141 12.971 -6.496 22.481 1.00 18.16 2hnt C +ATOM 1601 N GLY E 142 15.686 1.026 25.247 1.00 24.72 2hnt N +ATOM 1602 HN GLY E 142 15.485 1.181 24.259 1.00 0.00 2hnt H +ATOM 1603 CA GLY E 142 16.473 2.054 25.974 1.00 24.76 2hnt C +ATOM 1604 C GLY E 142 15.589 2.412 27.198 1.00 25.04 2hnt C +ATOM 1605 O GLY E 142 14.475 1.810 27.234 1.00 25.08 2hnt O +TER 1606 GLY E 142 +ATOM 1606 N PRO F 152 13.165 -1.312 30.009 1.00 43.10 2hnt N +ATOM 1607 HN1 PRO F 152 13.691 -0.609 30.528 1.00 0.00 2hnt H +ATOM 1608 HN2 PRO F 152 13.383 -2.131 30.577 1.00 0.00 2hnt H +ATOM 1609 CA PRO F 152 11.718 -1.019 30.031 1.00 43.17 2hnt C +ATOM 1610 C PRO F 152 11.053 -2.233 30.684 1.00 43.08 2hnt C +ATOM 1611 O PRO F 152 11.622 -2.717 31.685 1.00 43.69 2hnt O +ATOM 1612 CB PRO F 152 11.320 -0.820 28.576 1.00 43.08 2hnt C +ATOM 1613 CG PRO F 152 12.525 -1.075 27.736 1.00 43.24 2hnt C +ATOM 1614 CD PRO F 152 13.681 -1.460 28.653 1.00 43.19 2hnt C +ATOM 1615 N SER F 153 10.005 -2.746 30.087 1.00 42.56 2hnt N +ATOM 1616 HN SER F 153 9.656 -2.244 29.270 1.00 0.00 2hnt H +ATOM 1617 CA SER F 153 9.282 -3.958 30.464 1.00 41.69 2hnt C +ATOM 1618 C SER F 153 8.766 -4.701 29.223 1.00 41.21 2hnt C +ATOM 1619 O SER F 153 8.552 -5.932 29.301 1.00 41.99 2hnt O +ATOM 1620 CB SER F 153 8.144 -3.705 31.434 1.00 42.71 2hnt C +ATOM 1621 OG SER F 153 7.505 -4.924 31.799 1.00 43.78 2hnt O +ATOM 1622 HG SER F 153 6.792 -4.766 32.407 1.00 0.00 2hnt H +ATOM 1623 N VAL F 154 8.535 -4.038 28.092 1.00 39.50 2hnt N +ATOM 1624 HN VAL F 154 8.710 -3.033 28.076 1.00 0.00 2hnt H +ATOM 1625 CA VAL F 154 8.040 -4.680 26.862 1.00 37.38 2hnt C +ATOM 1626 C VAL F 154 8.674 -3.959 25.666 1.00 35.89 2hnt C +ATOM 1627 O VAL F 154 9.014 -2.787 25.958 1.00 35.87 2hnt O +ATOM 1628 CB VAL F 154 6.504 -4.537 26.795 1.00 36.80 2hnt C +ATOM 1629 CG1 VAL F 154 6.002 -5.321 25.591 1.00 37.17 2hnt C +ATOM 1630 CG2 VAL F 154 5.757 -4.885 28.061 1.00 36.25 2hnt C +ATOM 1631 N LEU F 155 8.768 -4.554 24.474 1.00 34.30 2hnt N +ATOM 1632 HN LEU F 155 8.449 -5.511 24.324 1.00 0.00 2hnt H +ATOM 1633 CA LEU F 155 9.361 -3.748 23.382 1.00 33.03 2hnt C +ATOM 1634 C LEU F 155 8.508 -2.471 23.264 1.00 32.48 2hnt C +ATOM 1635 O LEU F 155 7.272 -2.527 23.533 1.00 32.91 2hnt O +ATOM 1636 CB LEU F 155 9.662 -4.424 22.057 1.00 30.79 2hnt C +ATOM 1637 CG LEU F 155 10.402 -3.486 21.096 1.00 30.99 2hnt C +ATOM 1638 CD1 LEU F 155 11.813 -3.166 21.583 1.00 30.25 2hnt C +ATOM 1639 CD2 LEU F 155 10.515 -4.067 19.686 1.00 31.09 2hnt C +ATOM 1640 N GLN F 156 9.184 -1.366 22.928 1.00 30.91 2hnt N +ATOM 1641 HN GLN F 156 10.182 -1.400 22.722 1.00 0.00 2hnt H +ATOM 1642 CA GLN F 156 8.425 -0.081 22.865 1.00 29.05 2hnt C +ATOM 1643 C GLN F 156 8.436 0.502 21.467 1.00 27.94 2hnt C +ATOM 1644 O GLN F 156 9.399 0.379 20.680 1.00 28.23 2hnt O +ATOM 1645 CB GLN F 156 8.904 0.901 23.933 1.00 28.45 2hnt C +ATOM 1646 CG GLN F 156 8.867 0.341 25.350 1.00 26.33 2hnt C +ATOM 1647 CD GLN F 156 7.457 0.384 25.883 1.00 25.85 2hnt C +ATOM 1648 OE1 GLN F 156 7.048 1.491 26.199 1.00 25.55 2hnt O +ATOM 1649 NE2 GLN F 156 6.723 -0.720 25.859 1.00 25.30 2hnt N +ATOM 1650 1HE2 GLN F 156 5.769 -0.691 26.220 1.00 0.00 2hnt H +ATOM 1651 2HE2 GLN F 156 7.064 -1.644 25.595 1.00 0.00 2hnt H +ATOM 1652 N VAL F 157 7.332 1.181 21.168 1.00 26.48 2hnt N +ATOM 1653 HN VAL F 157 6.583 1.316 21.847 1.00 0.00 2hnt H +ATOM 1654 CA VAL F 157 7.250 1.730 19.796 1.00 25.07 2hnt C +ATOM 1655 C VAL F 157 6.881 3.187 19.828 1.00 23.21 2hnt C +ATOM 1656 O VAL F 157 6.052 3.609 20.621 1.00 22.79 2hnt O +ATOM 1657 CB VAL F 157 6.385 0.744 18.982 1.00 27.22 2hnt C +ATOM 1658 CG1 VAL F 157 6.073 1.243 17.564 1.00 27.46 2hnt C +ATOM 1659 CG2 VAL F 157 7.101 -0.604 18.877 1.00 26.99 2hnt C +ATOM 1660 N VAL F 158 7.421 3.916 18.883 1.00 22.39 2hnt N +ATOM 1661 HN VAL F 158 7.988 3.453 18.173 1.00 0.00 2hnt H +ATOM 1662 CA VAL F 158 7.242 5.400 18.801 1.00 21.32 2hnt C +ATOM 1663 C VAL F 158 7.490 5.775 17.343 1.00 20.05 2hnt C +ATOM 1664 O VAL F 158 8.400 5.261 16.678 1.00 19.73 2hnt O +ATOM 1665 CB VAL F 158 8.196 5.938 19.895 1.00 21.82 2hnt C +ATOM 1666 CG1 VAL F 158 9.598 6.320 19.444 1.00 22.42 2hnt C +ATOM 1667 CG2 VAL F 158 7.589 6.923 20.862 1.00 21.84 2hnt C +ATOM 1668 N ASN F 159 6.544 6.502 16.786 1.00 19.25 2hnt N +ATOM 1669 HN ASN F 159 5.787 6.752 17.422 1.00 0.00 2hnt H +ATOM 1670 CA ASN F 159 6.370 7.024 15.415 1.00 17.16 2hnt C +ATOM 1671 C ASN F 159 6.700 8.524 15.408 1.00 14.60 2hnt C +ATOM 1672 O ASN F 159 6.126 9.211 16.267 1.00 13.44 2hnt O +ATOM 1673 CB ASN F 159 4.898 6.929 15.029 1.00 20.44 2hnt C +ATOM 1674 CG ASN F 159 4.291 5.557 14.865 1.00 22.77 2hnt C +ATOM 1675 OD1 ASN F 159 3.247 5.603 14.158 1.00 25.46 2hnt O +ATOM 1676 ND2 ASN F 159 4.858 4.515 15.471 1.00 20.51 2hnt N +ATOM 1677 1HD2 ASN F 159 4.448 3.588 15.360 1.00 0.00 2hnt H +ATOM 1678 2HD2 ASN F 159 5.702 4.478 16.043 1.00 0.00 2hnt H +ATOM 1679 N LEU F 160 7.352 8.974 14.366 1.00 13.31 2hnt N +ATOM 1680 HN LEU F 160 7.549 8.385 13.557 1.00 0.00 2hnt H +ATOM 1681 CA LEU F 160 7.784 10.377 14.431 1.00 12.70 2hnt C +ATOM 1682 C LEU F 160 8.025 10.948 13.047 1.00 11.92 2hnt C +ATOM 1683 O LEU F 160 8.535 10.230 12.194 1.00 11.71 2hnt O +ATOM 1684 CB LEU F 160 9.109 10.366 15.261 1.00 15.87 2hnt C +ATOM 1685 CG LEU F 160 9.304 10.020 16.729 1.00 15.33 2hnt C +ATOM 1686 CD1 LEU F 160 10.777 9.990 17.109 1.00 14.19 2hnt C +ATOM 1687 CD2 LEU F 160 8.599 10.970 17.710 1.00 13.89 2hnt C +ATOM 1688 N PRO F 161 7.856 12.252 12.937 1.00 11.94 2hnt N +ATOM 1689 CA PRO F 161 8.063 13.036 11.737 1.00 12.28 2hnt C +ATOM 1690 C PRO F 161 9.445 13.379 11.209 1.00 12.46 2hnt C +ATOM 1691 O PRO F 161 10.024 14.272 11.860 1.00 12.42 2hnt O +ATOM 1692 CB PRO F 161 7.505 14.434 12.092 1.00 12.25 2hnt C +ATOM 1693 CG PRO F 161 6.950 14.383 13.456 1.00 12.44 2hnt C +ATOM 1694 CD PRO F 161 7.168 12.999 14.017 1.00 12.38 2hnt C +ATOM 1695 N ILE F 162 9.871 12.986 10.030 1.00 12.81 2hnt N +ATOM 1696 HN ILE F 162 9.293 12.398 9.429 1.00 0.00 2hnt H +ATOM 1697 CA ILE F 162 11.229 13.430 9.600 1.00 13.97 2hnt C +ATOM 1698 C ILE F 162 11.151 14.947 9.623 1.00 15.59 2hnt C +ATOM 1699 O ILE F 162 10.119 15.474 9.191 1.00 16.02 2hnt O +ATOM 1700 CB ILE F 162 11.562 12.763 8.246 1.00 12.98 2hnt C +ATOM 1701 CG1 ILE F 162 11.605 11.223 8.405 1.00 12.69 2hnt C +ATOM 1702 CG2 ILE F 162 12.781 13.342 7.500 1.00 12.62 2hnt C +ATOM 1703 CD1 ILE F 162 11.940 10.402 7.125 1.00 10.93 2hnt C +ATOM 1704 N VAL F 163 12.060 15.634 10.281 1.00 17.17 2hnt N +ATOM 1705 HN VAL F 163 12.817 15.108 10.719 1.00 0.00 2hnt H +ATOM 1706 CA VAL F 163 12.077 17.111 10.440 1.00 18.29 2hnt C +ATOM 1707 C VAL F 163 12.962 17.708 9.357 1.00 19.39 2hnt C +ATOM 1708 O VAL F 163 13.734 16.928 8.751 1.00 19.88 2hnt O +ATOM 1709 CB VAL F 163 12.349 17.442 11.905 1.00 18.68 2hnt C +ATOM 1710 CG1 VAL F 163 13.111 18.741 12.112 1.00 19.55 2hnt C +ATOM 1711 CG2 VAL F 163 11.063 17.454 12.735 1.00 18.88 2hnt C +ATOM 1712 N GLU F 164 12.779 18.972 9.004 1.00 20.28 2hnt N +ATOM 1713 HN GLU F 164 12.100 19.534 9.517 1.00 0.00 2hnt H +ATOM 1714 CA GLU F 164 13.528 19.596 7.888 1.00 21.22 2hnt C +ATOM 1715 C GLU F 164 14.977 19.973 8.227 1.00 21.52 2hnt C +ATOM 1716 O GLU F 164 15.253 20.405 9.385 1.00 21.42 2hnt O +ATOM 1717 CB GLU F 164 12.872 20.879 7.380 0.01 21.20 2hnt C +ATOM 1718 CG GLU F 164 13.486 22.212 7.802 0.01 21.36 2hnt C +ATOM 1719 CD GLU F 164 12.843 23.437 7.220 0.01 21.45 2hnt C +ATOM 1720 OE1 GLU F 164 12.571 23.573 6.040 0.01 21.49 2hnt O +ATOM 1721 OE2 GLU F 164 12.607 24.304 8.088 0.01 21.48 2hnt O +ATOM 1722 N ARG F 165 15.816 19.920 7.189 1.00 21.19 2hnt N +ATOM 1723 HN ARG F 165 15.466 19.620 6.279 1.00 0.00 2hnt H +ATOM 1724 CA ARG F 165 17.235 20.285 7.329 1.00 21.39 2hnt C +ATOM 1725 C ARG F 165 17.474 21.468 8.251 1.00 21.72 2hnt C +ATOM 1726 O ARG F 165 17.978 21.269 9.377 1.00 21.43 2hnt O +ATOM 1727 CB ARG F 165 17.869 20.501 5.972 1.00 22.51 2hnt C +ATOM 1728 CG ARG F 165 18.253 19.140 5.396 1.00 26.10 2hnt C +ATOM 1729 CD ARG F 165 19.735 19.012 5.173 1.00 26.73 2hnt C +ATOM 1730 NE ARG F 165 20.009 17.813 4.389 0.01 26.37 2hnt N +ATOM 1731 HE ARG F 165 19.241 17.159 4.237 1.00 0.00 2hnt H +ATOM 1732 CZ ARG F 165 21.192 17.513 3.858 0.01 26.32 2hnt C +ATOM 1733 NH1 ARG F 165 22.234 18.314 4.073 0.01 26.23 2hnt N +ATOM 1734 1HH1 ARG F 165 22.105 19.158 4.631 1.00 0.00 2hnt H +ATOM 1735 2HH1 ARG F 165 23.141 18.084 3.666 1.00 0.00 2hnt H +ATOM 1736 NH2 ARG F 165 21.360 16.411 3.130 0.01 26.27 2hnt N +ATOM 1737 1HH2 ARG F 165 20.562 15.798 2.965 1.00 0.00 2hnt H +ATOM 1738 2HH2 ARG F 165 22.267 16.181 2.723 1.00 0.00 2hnt H +ATOM 1739 N PRO F 166 17.147 22.667 7.764 1.00 22.27 2hnt N +ATOM 1740 CA PRO F 166 17.244 23.906 8.539 1.00 22.09 2hnt C +ATOM 1741 C PRO F 166 16.816 23.785 9.996 1.00 21.91 2hnt C +ATOM 1742 O PRO F 166 17.488 24.229 10.950 1.00 21.81 2hnt O +ATOM 1743 CB PRO F 166 16.327 24.886 7.799 1.00 22.17 2hnt C +ATOM 1744 CG PRO F 166 15.925 24.288 6.506 1.00 22.01 2hnt C +ATOM 1745 CD PRO F 166 16.513 22.894 6.443 1.00 22.34 2hnt C +ATOM 1746 N VAL F 167 15.636 23.191 10.201 1.00 21.60 2hnt N +ATOM 1747 HN VAL F 167 15.055 22.860 9.431 1.00 0.00 2hnt H +ATOM 1748 CA VAL F 167 15.228 23.045 11.604 1.00 21.69 2hnt C +ATOM 1749 C VAL F 167 16.161 22.115 12.383 1.00 21.79 2hnt C +ATOM 1750 O VAL F 167 16.115 22.206 13.613 1.00 22.21 2hnt O +ATOM 1751 CB VAL F 167 13.758 22.655 11.745 1.00 21.60 2hnt C +ATOM 1752 CG1 VAL F 167 13.440 22.525 13.232 1.00 21.89 2hnt C +ATOM 1753 CG2 VAL F 167 12.889 23.667 11.036 1.00 21.70 2hnt C +ATOM 1754 N CYS F 168 16.874 21.236 11.707 1.00 21.22 2hnt N +ATOM 1755 HN CYS F 168 16.791 21.237 10.690 1.00 0.00 2hnt H +ATOM 1756 CA CYS F 168 17.771 20.264 12.313 1.00 20.52 2hnt C +ATOM 1757 C CYS F 168 19.041 21.005 12.766 1.00 20.97 2hnt C +ATOM 1758 O CYS F 168 19.333 21.085 13.981 1.00 20.29 2hnt O +ATOM 1759 CB CYS F 168 18.069 19.104 11.418 1.00 19.56 2hnt C +ATOM 1760 SG CYS F 168 16.943 17.748 11.018 1.00 17.24 2hnt S +ATOM 1761 N LYS F 169 19.702 21.580 11.786 1.00 21.71 2hnt N +ATOM 1762 HN LYS F 169 19.334 21.472 10.841 1.00 0.00 2hnt H +ATOM 1763 CA LYS F 169 20.934 22.368 11.951 1.00 22.67 2hnt C +ATOM 1764 C LYS F 169 20.883 23.386 13.086 1.00 23.83 2hnt C +ATOM 1765 O LYS F 169 21.791 23.510 13.945 1.00 24.63 2hnt O +ATOM 1766 CB LYS F 169 21.250 23.107 10.656 1.00 21.57 2hnt C +ATOM 1767 CG LYS F 169 21.184 22.134 9.465 1.00 22.33 2hnt C +ATOM 1768 CD LYS F 169 22.603 21.801 9.041 1.00 24.25 2hnt C +ATOM 1769 CE LYS F 169 22.775 21.586 7.556 1.00 24.60 2hnt C +ATOM 1770 NZ LYS F 169 24.225 21.496 7.218 1.00 25.60 2hnt N +ATOM 1771 HZ1 LYS F 169 24.341 21.351 6.215 1.00 0.00 2hnt H +ATOM 1772 HZ2 LYS F 169 24.701 20.779 7.766 1.00 0.00 2hnt H +ATOM 1773 HZ3 LYS F 169 24.746 22.308 7.550 1.00 0.00 2hnt H +ATOM 1774 N ASP F 170 19.757 24.039 13.204 1.00 24.37 2hnt N +ATOM 1775 HN ASP F 170 19.031 23.802 12.528 1.00 0.00 2hnt H +ATOM 1776 CA ASP F 170 19.408 25.062 14.179 1.00 25.21 2hnt C +ATOM 1777 C ASP F 170 19.308 24.620 15.645 1.00 25.77 2hnt C +ATOM 1778 O ASP F 170 19.304 25.444 16.586 1.00 25.97 2hnt O +ATOM 1779 CB ASP F 170 18.042 25.528 13.635 1.00 26.12 2hnt C +ATOM 1780 CG ASP F 170 18.008 27.025 13.386 1.00 26.60 2hnt C +ATOM 1781 OD1 ASP F 170 18.892 27.544 12.695 1.00 26.94 2hnt O +ATOM 1782 OD2 ASP F 170 17.016 27.607 13.880 1.00 26.56 2hnt O +ATOM 1783 N SER F 171 19.022 23.351 15.878 1.00 25.73 2hnt N +ATOM 1784 HN SER F 171 18.935 22.766 15.047 1.00 0.00 2hnt H +ATOM 1785 CA SER F 171 18.813 22.665 17.142 1.00 24.91 2hnt C +ATOM 1786 C SER F 171 20.150 22.165 17.695 1.00 24.88 2hnt C +ATOM 1787 O SER F 171 20.078 21.651 18.838 1.00 25.96 2hnt O +ATOM 1788 CB SER F 171 17.896 21.445 17.013 1.00 24.61 2hnt C +ATOM 1789 OG SER F 171 18.471 20.495 16.102 1.00 23.56 2hnt O +ATOM 1790 HG SER F 171 17.902 19.738 16.022 1.00 0.00 2hnt H +ATOM 1791 N THR F 172 21.257 22.306 16.996 1.00 23.77 2hnt N +ATOM 1792 HN THR F 172 21.241 22.764 16.085 1.00 0.00 2hnt H +ATOM 1793 CA THR F 172 22.516 21.792 17.552 1.00 23.26 2hnt C +ATOM 1794 C THR F 172 23.703 22.648 17.134 1.00 23.46 2hnt C +ATOM 1795 O THR F 172 23.661 23.276 16.068 1.00 23.56 2hnt O +ATOM 1796 CB THR F 172 22.729 20.260 17.150 1.00 20.64 2hnt C +ATOM 1797 OG1 THR F 172 22.589 19.552 18.419 1.00 20.18 2hnt O +ATOM 1798 HG1 THR F 172 21.775 19.792 18.845 1.00 0.00 2hnt H +ATOM 1799 CG2 THR F 172 24.033 19.875 16.467 1.00 17.63 2hnt C +ATOM 1800 N ARG F 173 24.736 22.538 17.951 1.00 23.43 2hnt N +ATOM 1801 HN ARG F 173 24.652 21.943 18.775 1.00 0.00 2hnt H +ATOM 1802 CA ARG F 173 25.992 23.240 17.713 1.00 23.82 2hnt C +ATOM 1803 C ARG F 173 26.735 22.413 16.652 1.00 24.52 2hnt C +ATOM 1804 O ARG F 173 27.304 22.959 15.691 1.00 23.91 2hnt O +ATOM 1805 CB ARG F 173 26.812 23.383 18.987 0.01 24.01 2hnt C +ATOM 1806 CG ARG F 173 27.978 24.354 18.950 0.01 24.09 2hnt C +ATOM 1807 CD ARG F 173 29.229 23.734 18.431 0.01 24.18 2hnt C +ATOM 1808 NE ARG F 173 30.314 24.705 18.352 0.01 24.26 2hnt N +ATOM 1809 HE ARG F 173 30.172 25.624 18.771 1.00 0.00 2hnt H +ATOM 1810 CZ ARG F 173 31.483 24.453 17.760 0.01 24.30 2hnt C +ATOM 1811 NH1 ARG F 173 31.747 23.267 17.219 0.01 24.30 2hnt N +ATOM 1812 1HH1 ARG F 173 31.080 22.505 17.341 1.00 0.00 2hnt H +ATOM 1813 2HH1 ARG F 173 32.641 23.074 16.766 1.00 0.00 2hnt H +ATOM 1814 NH2 ARG F 173 32.355 25.448 17.600 0.01 24.34 2hnt N +ATOM 1815 1HH2 ARG F 173 32.153 26.358 18.015 1.00 0.00 2hnt H +ATOM 1816 2HH2 ARG F 173 33.249 25.255 17.147 1.00 0.00 2hnt H +ATOM 1817 N ILE F 174 26.668 21.096 16.904 1.00 25.28 2hnt N +ATOM 1818 HN ILE F 174 26.140 20.789 17.721 1.00 0.00 2hnt H +ATOM 1819 CA ILE F 174 27.307 20.078 16.076 1.00 25.85 2hnt C +ATOM 1820 C ILE F 174 26.915 20.192 14.578 1.00 26.43 2hnt C +ATOM 1821 O ILE F 174 25.771 20.407 14.168 1.00 26.07 2hnt O +ATOM 1822 CB ILE F 174 27.111 18.553 16.422 1.00 24.74 2hnt C +ATOM 1823 CG1 ILE F 174 27.405 18.107 17.865 1.00 23.46 2hnt C +ATOM 1824 CG2 ILE F 174 27.899 17.699 15.375 1.00 23.45 2hnt C +ATOM 1825 CD1 ILE F 174 26.201 18.229 18.840 1.00 22.64 2hnt C +ATOM 1826 N ARG F 175 27.932 19.815 13.827 1.00 27.14 2hnt N +ATOM 1827 HN ARG F 175 28.804 19.566 14.293 1.00 0.00 2hnt H +ATOM 1828 CA ARG F 175 27.886 19.732 12.364 1.00 27.78 2hnt C +ATOM 1829 C ARG F 175 27.024 18.540 11.930 1.00 28.05 2hnt C +ATOM 1830 O ARG F 175 27.289 17.402 12.382 1.00 28.62 2hnt O +ATOM 1831 CB ARG F 175 29.329 19.499 11.881 1.00 28.50 2hnt C +ATOM 1832 CG ARG F 175 29.462 19.377 10.379 1.00 28.24 2hnt C +ATOM 1833 CD ARG F 175 30.823 19.765 9.926 1.00 29.51 2hnt C +ATOM 1834 NE ARG F 175 31.101 19.047 8.691 1.00 32.01 2hnt N +ATOM 1835 HE ARG F 175 30.321 18.573 8.237 1.00 0.00 2hnt H +ATOM 1836 CZ ARG F 175 32.297 18.961 8.107 1.00 33.43 2hnt C +ATOM 1837 NH1 ARG F 175 33.375 19.528 8.642 0.01 33.04 2hnt N +ATOM 1838 1HH1 ARG F 175 33.283 20.039 9.520 1.00 0.00 2hnt H +ATOM 1839 2HH1 ARG F 175 34.290 19.462 8.195 1.00 0.00 2hnt H +ATOM 1840 NH2 ARG F 175 32.417 18.293 6.960 0.01 33.05 2hnt N +ATOM 1841 1HH2 ARG F 175 31.590 17.858 6.550 1.00 0.00 2hnt H +ATOM 1842 2HH2 ARG F 175 33.332 18.227 6.513 1.00 0.00 2hnt H +ATOM 1843 N ILE F 176 25.969 18.852 11.210 1.00 27.49 2hnt N +ATOM 1844 HN ILE F 176 25.818 19.847 11.043 1.00 0.00 2hnt H +ATOM 1845 CA ILE F 176 24.987 17.944 10.621 1.00 26.75 2hnt C +ATOM 1846 C ILE F 176 25.521 17.652 9.200 1.00 26.47 2hnt C +ATOM 1847 O ILE F 176 25.911 18.591 8.467 1.00 26.35 2hnt O +ATOM 1848 CB ILE F 176 23.526 18.511 10.542 1.00 26.11 2hnt C +ATOM 1849 CG1 ILE F 176 22.706 18.282 11.831 1.00 26.77 2hnt C +ATOM 1850 CG2 ILE F 176 22.722 17.896 9.359 1.00 25.57 2hnt C +ATOM 1851 CD1 ILE F 176 23.496 18.156 13.152 1.00 27.12 2hnt C +ATOM 1852 N THR F 177 25.512 16.368 8.882 1.00 25.95 2hnt N +ATOM 1853 HN THR F 177 25.187 15.675 9.556 1.00 0.00 2hnt H +ATOM 1854 CA THR F 177 25.974 15.945 7.551 1.00 25.45 2hnt C +ATOM 1855 C THR F 177 24.790 15.462 6.706 1.00 25.08 2hnt C +ATOM 1856 O THR F 177 23.630 15.333 7.115 1.00 25.09 2hnt O +ATOM 1857 CB THR F 177 27.078 14.825 7.656 1.00 25.64 2hnt C +ATOM 1858 OG1 THR F 177 28.217 15.502 8.280 1.00 27.29 2hnt O +ATOM 1859 HG1 THR F 177 28.882 14.827 8.343 1.00 0.00 2hnt H +ATOM 1860 CG2 THR F 177 27.474 14.157 6.340 0.01 26.00 2hnt C +ATOM 1861 N ASP F 178 25.184 15.093 5.512 1.00 24.34 2hnt N +ATOM 1862 HN ASP F 178 26.182 15.180 5.320 1.00 0.00 2hnt H +ATOM 1863 CA ASP F 178 24.372 14.579 4.438 1.00 23.76 2hnt C +ATOM 1864 C ASP F 178 23.882 13.179 4.749 1.00 23.04 2hnt C +ATOM 1865 O ASP F 178 22.809 12.769 4.238 1.00 24.12 2hnt O +ATOM 1866 CB ASP F 178 25.180 14.707 3.131 1.00 25.99 2hnt C +ATOM 1867 CG ASP F 178 24.542 15.857 2.316 1.00 26.83 2hnt C +ATOM 1868 OD1 ASP F 178 23.670 16.531 2.912 1.00 25.93 2hnt O +ATOM 1869 OD2 ASP F 178 24.942 15.960 1.131 1.00 26.75 2hnt O +ATOM 1870 N ASN F 179 24.654 12.483 5.545 1.00 20.92 2hnt N +ATOM 1871 HN ASN F 179 25.506 12.925 5.889 1.00 0.00 2hnt H +ATOM 1872 CA ASN F 179 24.374 11.117 5.971 1.00 18.94 2hnt C +ATOM 1873 C ASN F 179 23.419 11.077 7.157 1.00 18.26 2hnt C +ATOM 1874 O ASN F 179 23.119 9.929 7.545 1.00 17.68 2hnt O +ATOM 1875 CB ASN F 179 25.703 10.466 6.349 1.00 18.27 2hnt C +ATOM 1876 CG ASN F 179 26.629 10.573 5.144 1.00 17.91 2hnt C +ATOM 1877 OD1 ASN F 179 26.180 10.195 4.057 1.00 17.00 2hnt O +ATOM 1878 ND2 ASN F 179 27.837 11.068 5.411 1.00 17.98 2hnt N +ATOM 1879 1HD2 ASN F 179 28.208 11.380 6.309 1.00 0.00 2hnt H +ATOM 1880 2HD2 ASN F 179 28.457 11.140 4.604 1.00 0.00 2hnt H +ATOM 1881 N MET F 180 23.018 12.229 7.719 1.00 17.59 2hnt N +ATOM 1882 HN MET F 180 23.328 13.141 7.383 1.00 0.00 2hnt H +ATOM 1883 CA MET F 180 22.087 12.073 8.868 1.00 16.94 2hnt C +ATOM 1884 C MET F 180 20.798 12.846 8.684 1.00 16.02 2hnt C +ATOM 1885 O MET F 180 20.812 13.606 7.711 1.00 15.50 2hnt O +ATOM 1886 CB MET F 180 22.832 12.303 10.146 1.00 18.98 2hnt C +ATOM 1887 CG MET F 180 23.232 13.719 10.400 1.00 19.98 2hnt C +ATOM 1888 SD MET F 180 24.767 13.576 11.405 1.00 23.36 2hnt S +ATOM 1889 CE MET F 180 25.996 13.641 10.068 1.00 19.97 2hnt C +ATOM 1890 N PHE F 181 19.778 12.533 9.472 1.00 15.74 2hnt N +ATOM 1891 HN PHE F 181 19.933 11.764 10.123 1.00 0.00 2hnt H +ATOM 1892 CA PHE F 181 18.463 13.157 9.518 1.00 15.49 2hnt C +ATOM 1893 C PHE F 181 17.831 13.217 10.909 1.00 16.06 2hnt C +ATOM 1894 O PHE F 181 17.858 12.213 11.655 1.00 17.26 2hnt O +ATOM 1895 CB PHE F 181 17.442 12.567 8.576 1.00 15.03 2hnt C +ATOM 1896 CG PHE F 181 17.001 11.165 8.639 1.00 14.58 2hnt C +ATOM 1897 CD1 PHE F 181 16.023 10.755 9.535 1.00 14.37 2hnt C +ATOM 1898 CD2 PHE F 181 17.541 10.231 7.747 1.00 15.19 2hnt C +ATOM 1899 CE1 PHE F 181 15.597 9.415 9.549 1.00 14.77 2hnt C +ATOM 1900 CE2 PHE F 181 17.090 8.908 7.699 1.00 14.91 2hnt C +ATOM 1901 CZ PHE F 181 16.138 8.488 8.658 1.00 15.06 2hnt C +ATOM 1902 N CYS F 182 17.172 14.314 11.272 1.00 15.53 2hnt N +ATOM 1903 HN CYS F 182 17.138 15.099 10.621 1.00 0.00 2hnt H +ATOM 1904 CA CYS F 182 16.489 14.447 12.572 1.00 14.82 2hnt C +ATOM 1905 C CYS F 182 15.030 14.039 12.385 1.00 14.70 2hnt C +ATOM 1906 O CYS F 182 14.575 14.013 11.232 1.00 14.83 2hnt O +ATOM 1907 CB CYS F 182 16.641 15.758 13.280 1.00 16.15 2hnt C +ATOM 1908 SG CYS F 182 16.009 17.387 12.845 1.00 16.24 2hnt S +ATOM 1909 N ALA F 183 14.328 13.711 13.454 1.00 14.47 2hnt N +ATOM 1910 HN ALA F 183 14.796 13.711 14.360 1.00 0.00 2hnt H +ATOM 1911 CA ALA F 183 12.918 13.349 13.404 1.00 14.49 2hnt C +ATOM 1912 C ALA F 183 12.510 13.639 14.855 1.00 15.37 2hnt C +ATOM 1913 O ALA F 183 13.378 13.576 15.696 1.00 14.77 2hnt O +ATOM 1914 CB ALA F 183 12.487 11.951 13.003 1.00 13.58 2hnt C +ATOM 1915 N GLY F 184 11.291 14.071 14.988 1.00 17.32 2hnt N +ATOM 1916 HN GLY F 184 10.787 14.188 14.109 1.00 0.00 2hnt H +ATOM 1917 CA GLY F 184 10.528 14.413 16.164 1.00 18.95 2hnt C +ATOM 1918 C GLY F 184 9.552 15.569 15.885 1.00 20.44 2hnt C +ATOM 1919 O GLY F 184 9.627 16.245 14.829 1.00 20.88 2hnt O +ATOM 1920 N TYR F 184A 8.674 15.735 16.859 1.00 21.48 2hnt N +ATOM 1921 HN TYR F 184A 8.711 15.055 17.618 1.00 0.00 2hnt H +ATOM 1922 CA TYR F 184A 7.663 16.771 16.976 1.00 23.16 2hnt C +ATOM 1923 C TYR F 184A 8.353 18.080 17.397 1.00 24.40 2hnt C +ATOM 1924 O TYR F 184A 9.270 17.978 18.229 1.00 25.18 2hnt O +ATOM 1925 CB TYR F 184A 6.584 16.462 18.055 1.00 22.87 2hnt C +ATOM 1926 CG TYR F 184A 5.788 15.222 17.696 1.00 25.17 2hnt C +ATOM 1927 CD1 TYR F 184A 4.840 15.210 16.654 1.00 25.91 2hnt C +ATOM 1928 CD2 TYR F 184A 6.019 14.010 18.362 1.00 24.47 2hnt C +ATOM 1929 CE1 TYR F 184A 4.082 14.087 16.336 1.00 24.12 2hnt C +ATOM 1930 CE2 TYR F 184A 5.273 12.883 18.064 1.00 24.77 2hnt C +ATOM 1931 CZ TYR F 184A 4.300 12.912 17.050 1.00 24.18 2hnt C +ATOM 1932 OH TYR F 184A 3.654 11.741 16.713 1.00 21.96 2hnt O +ATOM 1933 HH TYR F 184A 3.803 10.939 17.200 1.00 0.00 2hnt H +ATOM 1934 N LYS F 185 8.008 19.183 16.780 1.00 25.21 2hnt N +ATOM 1935 HN LYS F 185 7.344 19.112 16.009 1.00 0.00 2hnt H +ATOM 1936 CA LYS F 185 8.521 20.523 17.133 1.00 25.83 2hnt C +ATOM 1937 C LYS F 185 7.803 20.805 18.447 1.00 27.80 2hnt C +ATOM 1938 O LYS F 185 6.846 20.074 18.815 1.00 27.51 2hnt O +ATOM 1939 CB LYS F 185 8.205 21.483 16.012 1.00 22.64 2hnt C +ATOM 1940 CG LYS F 185 8.980 21.154 14.734 1.00 21.23 2hnt C +ATOM 1941 CD LYS F 185 8.582 21.997 13.537 1.00 20.83 2hnt C +ATOM 1942 CE LYS F 185 9.568 21.929 12.407 1.00 21.52 2hnt C +ATOM 1943 NZ LYS F 185 9.187 21.132 11.208 1.00 22.05 2hnt N +ATOM 1944 HZ1 LYS F 185 9.857 21.086 10.440 1.00 0.00 2hnt H +ATOM 1945 HZ2 LYS F 185 8.290 21.464 10.853 1.00 0.00 2hnt H +ATOM 1946 HZ3 LYS F 185 8.940 20.186 11.497 1.00 0.00 2hnt H +ATOM 1947 N PRO F 186 8.349 21.740 19.222 1.00 29.76 2hnt N +ATOM 1948 CA PRO F 186 7.752 21.997 20.559 1.00 31.16 2hnt C +ATOM 1949 C PRO F 186 6.285 22.401 20.430 1.00 32.80 2hnt C +ATOM 1950 O PRO F 186 5.504 22.011 21.339 1.00 33.60 2hnt O +ATOM 1951 CB PRO F 186 8.747 22.880 21.294 1.00 30.34 2hnt C +ATOM 1952 CG PRO F 186 9.863 23.202 20.340 1.00 29.79 2hnt C +ATOM 1953 CD PRO F 186 9.563 22.535 18.992 1.00 29.66 2hnt C +ATOM 1954 N ASP F 186A 5.829 22.922 19.315 0.01 33.95 2hnt N +ATOM 1955 HN ASP F 186A 6.483 23.051 18.543 1.00 0.00 2hnt H +ATOM 1956 CA ASP F 186A 4.432 23.331 19.112 0.01 35.19 2hnt C +ATOM 1957 C ASP F 186A 3.445 22.215 18.784 0.01 36.27 2hnt C +ATOM 1958 O ASP F 186A 2.265 22.261 19.186 0.01 36.29 2hnt O +ATOM 1959 CB ASP F 186A 4.378 24.482 18.098 0.01 34.93 2hnt C +ATOM 1960 CG ASP F 186A 3.160 24.409 17.195 0.01 34.80 2hnt C +ATOM 1961 OD1 ASP F 186A 2.054 24.243 17.751 0.01 34.72 2hnt O +ATOM 1962 OD2 ASP F 186A 3.288 24.489 15.963 0.01 34.72 2hnt O +ATOM 1963 N GLU F 186B 3.817 21.288 17.949 1.00 37.43 2hnt N +ATOM 1964 HN GLU F 186B 4.763 21.422 17.592 1.00 0.00 2hnt H +ATOM 1965 CA GLU F 186B 3.173 20.115 17.425 1.00 38.80 2hnt C +ATOM 1966 C GLU F 186B 2.481 19.295 18.518 1.00 39.82 2hnt C +ATOM 1967 O GLU F 186B 1.876 18.249 18.203 1.00 40.25 2hnt O +ATOM 1968 CB GLU F 186B 4.030 19.042 16.731 1.00 39.17 2hnt C +ATOM 1969 CG GLU F 186B 4.728 19.366 15.440 1.00 41.27 2hnt C +ATOM 1970 CD GLU F 186B 5.156 18.322 14.468 1.00 43.37 2hnt C +ATOM 1971 OE1 GLU F 186B 4.392 17.874 13.602 1.00 44.46 2hnt O +ATOM 1972 OE2 GLU F 186B 6.404 18.095 14.490 1.00 43.98 2hnt O +ATOM 1973 N GLY F 186C 2.570 19.757 19.745 1.00 40.45 2hnt N +ATOM 1974 HN GLY F 186C 3.090 20.613 19.938 1.00 0.00 2hnt H +ATOM 1975 CA GLY F 186C 1.912 19.025 20.833 1.00 41.39 2hnt C +ATOM 1976 C GLY F 186C 2.538 17.678 21.191 1.00 41.93 2hnt C +ATOM 1977 O GLY F 186C 3.081 17.595 22.330 1.00 42.42 2hnt O +ATOM 1978 N LYS F 186D 2.380 16.685 20.332 1.00 41.58 2hnt N +ATOM 1979 HN LYS F 186D 1.873 16.867 19.466 1.00 0.00 2hnt H +ATOM 1980 CA LYS F 186D 2.900 15.334 20.566 1.00 41.41 2hnt C +ATOM 1981 C LYS F 186D 4.371 15.260 21.005 1.00 41.25 2hnt C +ATOM 1982 O LYS F 186D 5.268 16.009 20.555 1.00 41.08 2hnt O +ATOM 1983 CB LYS F 186D 2.567 14.403 19.406 1.00 41.09 2hnt C +ATOM 1984 CG LYS F 186D 1.589 13.272 19.745 1.00 39.97 2hnt C +ATOM 1985 CD LYS F 186D 1.268 12.366 18.577 0.01 40.17 2hnt C +ATOM 1986 CE LYS F 186D -0.087 12.653 17.964 0.01 40.05 2hnt C +ATOM 1987 NZ LYS F 186D -0.261 11.867 16.714 0.01 40.03 2hnt N +ATOM 1988 HZ1 LYS F 186D -1.173 12.060 16.301 1.00 0.00 2hnt H +ATOM 1989 HZ2 LYS F 186D -0.116 10.869 16.868 1.00 0.00 2hnt H +ATOM 1990 HZ3 LYS F 186D 0.499 12.029 16.053 1.00 0.00 2hnt H +ATOM 1991 N ARG F 187 4.562 14.338 21.942 1.00 40.82 2hnt N +ATOM 1992 HN ARG F 187 3.735 13.793 22.184 1.00 0.00 2hnt H +ATOM 1993 CA ARG F 187 5.773 13.983 22.680 1.00 40.79 2hnt C +ATOM 1994 C ARG F 187 6.426 12.657 22.285 1.00 40.50 2hnt C +ATOM 1995 O ARG F 187 5.857 11.902 21.464 1.00 41.15 2hnt O +ATOM 1996 CB ARG F 187 5.362 13.850 24.166 1.00 41.01 2hnt C +ATOM 1997 CG ARG F 187 5.331 15.107 25.009 0.01 41.70 2hnt C +ATOM 1998 CD ARG F 187 6.360 15.042 26.085 0.01 42.31 2hnt C +ATOM 1999 NE ARG F 187 7.642 15.608 25.692 1.00 43.16 2hnt N +ATOM 2000 HE ARG F 187 8.393 14.994 25.377 1.00 0.00 2hnt H +ATOM 2001 CZ ARG F 187 7.841 16.941 25.742 1.00 43.54 2hnt C +ATOM 2002 NH1 ARG F 187 6.810 17.700 26.148 1.00 43.71 2hnt N +ATOM 2003 1HH1 ARG F 187 6.961 18.708 26.186 1.00 0.00 2hnt H +ATOM 2004 2HH1 ARG F 187 5.911 17.261 26.345 1.00 0.00 2hnt H +ATOM 2005 NH2 ARG F 187 9.017 17.515 25.485 1.00 42.12 2hnt N +ATOM 2006 1HH2 ARG F 187 9.168 18.523 25.523 1.00 0.00 2hnt H +ATOM 2007 2HH2 ARG F 187 9.800 16.939 25.177 1.00 0.00 2hnt H +ATOM 2008 N GLY F 188 7.626 12.372 22.780 1.00 39.59 2hnt N +ATOM 2009 HN GLY F 188 8.071 13.080 23.364 1.00 0.00 2hnt H +ATOM 2010 CA GLY F 188 8.360 11.132 22.559 1.00 38.43 2hnt C +ATOM 2011 C GLY F 188 9.714 11.108 21.892 1.00 37.22 2hnt C +ATOM 2012 O GLY F 188 9.906 11.865 20.923 1.00 36.84 2hnt O +ATOM 2013 N ASP F 189 10.539 10.089 22.188 1.00 36.44 2hnt N +ATOM 2014 HN ASP F 189 10.245 9.367 22.846 1.00 0.00 2hnt H +ATOM 2015 CA ASP F 189 11.880 10.018 21.553 1.00 35.69 2hnt C +ATOM 2016 C ASP F 189 12.663 8.759 21.925 1.00 34.83 2hnt C +ATOM 2017 O ASP F 189 12.165 7.889 22.651 1.00 34.76 2hnt O +ATOM 2018 CB ASP F 189 12.643 11.249 22.100 1.00 37.18 2hnt C +ATOM 2019 CG ASP F 189 13.931 11.502 21.326 1.00 38.00 2hnt C +ATOM 2020 OD1 ASP F 189 14.043 11.054 20.123 1.00 38.97 2hnt O +ATOM 2021 OD2 ASP F 189 14.899 12.153 21.873 1.00 38.40 2hnt O +ATOM 2022 N ALA F 190 13.879 8.738 21.388 1.00 34.06 2hnt N +ATOM 2023 HN ALA F 190 14.145 9.504 20.769 1.00 0.00 2hnt H +ATOM 2024 CA ALA F 190 14.862 7.675 21.635 1.00 34.07 2hnt C +ATOM 2025 C ALA F 190 15.758 8.103 22.803 1.00 34.69 2hnt C +ATOM 2026 O ALA F 190 15.895 9.299 23.095 1.00 34.92 2hnt O +ATOM 2027 CB ALA F 190 15.719 7.433 20.388 1.00 33.09 2hnt C +ATOM 2028 N CYS F 191 16.332 7.103 23.421 1.00 34.92 2hnt N +ATOM 2029 HN CYS F 191 16.170 6.164 23.058 1.00 0.00 2hnt H +ATOM 2030 CA CYS F 191 17.198 7.241 24.607 1.00 34.57 2hnt C +ATOM 2031 C CYS F 191 18.415 6.326 24.410 1.00 33.83 2hnt C +ATOM 2032 O CYS F 191 18.702 5.879 23.299 1.00 33.51 2hnt O +ATOM 2033 CB CYS F 191 16.401 6.915 25.869 1.00 36.62 2hnt C +ATOM 2034 SG CYS F 191 16.258 8.357 27.051 1.00 39.61 2hnt S +ATOM 2035 N GLU F 192 19.177 6.116 25.465 1.00 33.53 2hnt N +ATOM 2036 HN GLU F 192 18.938 6.571 26.346 1.00 0.00 2hnt H +ATOM 2037 CA GLU F 192 20.371 5.238 25.408 1.00 32.79 2hnt C +ATOM 2038 C GLU F 192 19.976 3.741 25.419 1.00 32.33 2hnt C +ATOM 2039 O GLU F 192 19.053 3.319 26.134 1.00 32.33 2hnt O +ATOM 2040 CB GLU F 192 21.276 5.509 26.609 0.01 32.45 2hnt C +ATOM 2041 CG GLU F 192 22.451 4.534 26.709 0.01 32.09 2hnt C +ATOM 2042 CD GLU F 192 22.357 3.620 27.929 0.01 31.87 2hnt C +ATOM 2043 OE1 GLU F 192 21.420 3.802 28.792 0.01 31.78 2hnt O +ATOM 2044 OE2 GLU F 192 23.214 2.670 28.092 0.01 31.73 2hnt O +ATOM 2045 N GLY F 193 20.702 2.970 24.613 1.00 31.63 2hnt N +ATOM 2046 HN GLY F 193 21.428 3.410 24.048 1.00 0.00 2hnt H +ATOM 2047 CA GLY F 193 20.510 1.504 24.493 1.00 31.08 2hnt C +ATOM 2048 C GLY F 193 19.378 1.180 23.518 1.00 30.50 2hnt C +ATOM 2049 O GLY F 193 18.908 0.045 23.414 1.00 30.94 2hnt O +ATOM 2050 N ASP F 194 18.943 2.227 22.869 1.00 29.73 2hnt N +ATOM 2051 HN ASP F 194 19.370 3.101 23.177 1.00 0.00 2hnt H +ATOM 2052 CA ASP F 194 17.972 2.403 21.794 1.00 28.30 2hnt C +ATOM 2053 C ASP F 194 18.861 2.554 20.525 1.00 26.76 2hnt C +ATOM 2054 O ASP F 194 18.462 2.233 19.401 1.00 26.88 2hnt O +ATOM 2055 CB ASP F 194 16.992 3.564 21.955 1.00 27.70 2hnt C +ATOM 2056 CG ASP F 194 15.721 3.262 22.711 1.00 27.82 2hnt C +ATOM 2057 OD1 ASP F 194 15.524 2.050 22.931 1.00 27.93 2hnt O +ATOM 2058 OD2 ASP F 194 14.849 4.080 23.051 1.00 28.13 2hnt O +ATOM 2059 N SER F 195 20.081 3.012 20.800 1.00 24.82 2hnt N +ATOM 2060 HN SER F 195 20.347 3.227 21.761 1.00 0.00 2hnt H +ATOM 2061 CA SER F 195 21.030 3.202 19.714 1.00 22.79 2hnt C +ATOM 2062 C SER F 195 21.019 1.931 18.871 1.00 21.39 2hnt C +ATOM 2063 O SER F 195 20.964 0.796 19.325 1.00 20.92 2hnt O +ATOM 2064 CB SER F 195 22.430 3.549 20.138 1.00 22.64 2hnt C +ATOM 2065 OG SER F 195 22.657 4.916 20.362 1.00 23.11 2hnt O +ATOM 2066 HG SER F 195 23.542 5.135 20.630 1.00 0.00 2hnt H +ATOM 2067 N GLY F 196 21.223 2.205 17.606 1.00 20.74 2hnt N +ATOM 2068 HN GLY F 196 21.279 3.184 17.324 1.00 0.00 2hnt H +ATOM 2069 CA GLY F 196 21.374 1.172 16.578 1.00 19.96 2hnt C +ATOM 2070 C GLY F 196 20.019 0.717 16.048 1.00 18.75 2hnt C +ATOM 2071 O GLY F 196 20.057 0.161 14.963 1.00 18.14 2hnt O +ATOM 2072 N GLY F 197 19.049 0.849 16.914 1.00 18.57 2hnt N +ATOM 2073 HN GLY F 197 19.287 1.186 17.847 1.00 0.00 2hnt H +ATOM 2074 CA GLY F 197 17.654 0.548 16.639 1.00 19.07 2hnt C +ATOM 2075 C GLY F 197 17.337 1.039 15.216 1.00 20.19 2hnt C +ATOM 2076 O GLY F 197 18.031 1.927 14.648 1.00 20.45 2hnt O +ATOM 2077 N PRO F 198 16.279 0.421 14.645 1.00 20.35 2hnt N +ATOM 2078 CA PRO F 198 15.885 0.779 13.281 1.00 20.01 2hnt C +ATOM 2079 C PRO F 198 14.953 2.012 13.249 1.00 19.68 2hnt C +ATOM 2080 O PRO F 198 14.177 2.334 14.181 1.00 19.31 2hnt O +ATOM 2081 CB PRO F 198 15.077 -0.463 12.821 1.00 19.68 2hnt C +ATOM 2082 CG PRO F 198 14.815 -1.346 13.992 1.00 19.32 2hnt C +ATOM 2083 CD PRO F 198 15.520 -0.734 15.167 1.00 19.78 2hnt C +ATOM 2084 N PHE F 199 14.987 2.613 12.052 1.00 19.00 2hnt N +ATOM 2085 HN PHE F 199 15.694 2.307 11.384 1.00 0.00 2hnt H +ATOM 2086 CA PHE F 199 14.065 3.691 11.639 1.00 17.38 2hnt C +ATOM 2087 C PHE F 199 13.389 3.101 10.373 1.00 15.96 2hnt C +ATOM 2088 O PHE F 199 14.085 2.944 9.341 1.00 15.00 2hnt O +ATOM 2089 CB PHE F 199 14.695 5.035 11.305 1.00 19.22 2hnt C +ATOM 2090 CG PHE F 199 13.677 6.118 11.114 1.00 21.72 2hnt C +ATOM 2091 CD1 PHE F 199 13.046 6.700 12.222 1.00 22.92 2hnt C +ATOM 2092 CD2 PHE F 199 13.225 6.444 9.830 1.00 22.82 2hnt C +ATOM 2093 CE1 PHE F 199 12.059 7.671 12.003 1.00 24.04 2hnt C +ATOM 2094 CE2 PHE F 199 12.251 7.425 9.599 1.00 22.55 2hnt C +ATOM 2095 CZ PHE F 199 11.661 8.040 10.708 1.00 23.36 2hnt C +ATOM 2096 N VAL F 200 12.106 2.795 10.541 1.00 14.90 2hnt N +ATOM 2097 HN VAL F 200 11.640 2.964 11.432 1.00 0.00 2hnt H +ATOM 2098 CA VAL F 200 11.371 2.202 9.400 1.00 14.47 2hnt C +ATOM 2099 C VAL F 200 10.097 2.947 8.988 1.00 14.32 2hnt C +ATOM 2100 O VAL F 200 9.386 3.551 9.807 1.00 14.07 2hnt O +ATOM 2101 CB VAL F 200 11.147 0.688 9.623 1.00 12.46 2hnt C +ATOM 2102 CG1 VAL F 200 12.398 -0.165 9.460 1.00 12.12 2hnt C +ATOM 2103 CG2 VAL F 200 10.539 0.433 10.993 1.00 11.55 2hnt C +ATOM 2104 N MET F 201 9.833 2.836 7.695 1.00 14.11 2hnt N +ATOM 2105 HN MET F 201 10.483 2.314 7.108 1.00 0.00 2hnt H +ATOM 2106 CA MET F 201 8.648 3.430 7.070 1.00 14.84 2hnt C +ATOM 2107 C MET F 201 8.019 2.324 6.185 1.00 14.75 2hnt C +ATOM 2108 O MET F 201 8.719 1.555 5.517 1.00 14.67 2hnt O +ATOM 2109 CB MET F 201 8.901 4.676 6.232 1.00 14.71 2hnt C +ATOM 2110 CG MET F 201 10.293 5.220 6.426 1.00 16.39 2hnt C +ATOM 2111 SD MET F 201 10.293 7.048 6.152 1.00 15.69 2hnt S +ATOM 2112 CE MET F 201 8.917 7.411 7.290 1.00 15.54 2hnt C +ATOM 2113 N LYS F 202 6.707 2.309 6.249 1.00 14.58 2hnt N +ATOM 2114 HN LYS F 202 6.286 2.995 6.875 1.00 0.00 2hnt H +ATOM 2115 CA LYS F 202 5.776 1.440 5.543 1.00 14.31 2hnt C +ATOM 2116 C LYS F 202 5.365 2.096 4.219 1.00 14.64 2hnt C +ATOM 2117 O LYS F 202 4.742 3.166 4.310 1.00 15.05 2hnt O +ATOM 2118 CB LYS F 202 4.474 1.169 6.308 1.00 10.61 2hnt C +ATOM 2119 CG LYS F 202 3.702 0.110 5.470 1.00 10.00 2hnt C +ATOM 2120 CD LYS F 202 2.484 -0.321 6.270 1.00 10.23 2hnt C +ATOM 2121 CE LYS F 202 1.751 -1.411 5.506 1.00 11.34 2hnt C +ATOM 2122 NZ LYS F 202 2.196 -2.650 6.206 1.00 14.94 2hnt N +ATOM 2123 HZ1 LYS F 202 1.704 -3.382 5.693 1.00 0.00 2hnt H +ATOM 2124 HZ2 LYS F 202 2.039 -2.653 7.214 1.00 0.00 2hnt H +ATOM 2125 HZ3 LYS F 202 3.207 -2.771 6.262 1.00 0.00 2hnt H +ATOM 2126 N SER F 203 5.639 1.462 3.112 1.00 14.84 2hnt N +ATOM 2127 HN SER F 203 6.079 0.546 3.198 1.00 0.00 2hnt H +ATOM 2128 CA SER F 203 5.374 1.944 1.769 1.00 15.63 2hnt C +ATOM 2129 C SER F 203 3.937 1.712 1.283 1.00 16.77 2hnt C +ATOM 2130 O SER F 203 3.240 0.704 1.511 1.00 16.80 2hnt O +ATOM 2131 CB SER F 203 6.348 1.357 0.738 1.00 15.08 2hnt C +ATOM 2132 OG SER F 203 5.732 1.645 -0.504 1.00 13.56 2hnt O +ATOM 2133 HG SER F 203 6.335 1.282 -1.142 1.00 0.00 2hnt H +ATOM 2134 N PRO F 204 3.462 2.751 0.587 1.00 17.39 2hnt N +ATOM 2135 CA PRO F 204 2.074 2.812 0.133 1.00 17.62 2hnt C +ATOM 2136 C PRO F 204 1.950 2.035 -1.184 1.00 17.54 2hnt C +ATOM 2137 O PRO F 204 0.891 1.436 -1.468 1.00 17.27 2hnt O +ATOM 2138 CB PRO F 204 1.777 4.299 0.026 1.00 17.68 2hnt C +ATOM 2139 CG PRO F 204 3.010 5.055 0.270 1.00 17.99 2hnt C +ATOM 2140 CD PRO F 204 4.121 4.041 0.448 1.00 17.85 2hnt C +ATOM 2141 N PHE F 204A 3.095 2.093 -1.838 1.00 17.51 2hnt N +ATOM 2142 HN PHE F 204A 3.851 2.634 -1.418 1.00 0.00 2hnt H +ATOM 2143 CA PHE F 204A 3.362 1.437 -3.124 1.00 17.70 2hnt C +ATOM 2144 C PHE F 204A 3.125 -0.072 -2.974 1.00 17.68 2hnt C +ATOM 2145 O PHE F 204A 2.156 -0.623 -3.517 1.00 17.05 2hnt O +ATOM 2146 CB PHE F 204A 4.697 1.868 -3.714 1.00 18.64 2hnt C +ATOM 2147 CG PHE F 204A 4.861 3.375 -3.911 1.00 21.03 2hnt C +ATOM 2148 CD1 PHE F 204A 4.206 4.019 -4.966 1.00 21.38 2hnt C +ATOM 2149 CD2 PHE F 204A 5.681 4.106 -3.044 1.00 22.39 2hnt C +ATOM 2150 CE1 PHE F 204A 4.375 5.395 -5.157 1.00 22.84 2hnt C +ATOM 2151 CE2 PHE F 204A 5.851 5.481 -3.234 1.00 23.18 2hnt C +ATOM 2152 CZ PHE F 204A 5.199 6.126 -4.292 1.00 23.76 2hnt C +ATOM 2153 N ASN F 204B 4.009 -0.717 -2.269 1.00 18.27 2hnt N +ATOM 2154 HN ASN F 204B 4.873 -0.242 -2.008 1.00 0.00 2hnt H +ATOM 2155 CA ASN F 204B 3.804 -2.106 -1.837 1.00 18.43 2hnt C +ATOM 2156 C ASN F 204B 3.418 -1.908 -0.385 1.00 19.12 2hnt C +ATOM 2157 O ASN F 204B 3.144 -0.787 0.048 1.00 19.75 2hnt O +ATOM 2158 CB ASN F 204B 5.042 -2.973 -2.096 1.00 17.40 2hnt C +ATOM 2159 CG ASN F 204B 6.362 -2.295 -1.761 1.00 17.85 2hnt C +ATOM 2160 OD1 ASN F 204B 7.356 -2.529 -2.450 1.00 16.00 2hnt O +ATOM 2161 ND2 ASN F 204B 6.431 -1.475 -0.733 1.00 18.95 2hnt N +ATOM 2162 1HD2 ASN F 204B 7.316 -1.020 -0.508 1.00 0.00 2hnt H +ATOM 2163 2HD2 ASN F 204B 5.608 -1.281 -0.163 1.00 0.00 2hnt H +ATOM 2164 N ASN F 205 3.320 -2.907 0.437 1.00 19.31 2hnt N +ATOM 2165 HN ASN F 205 3.484 -3.869 0.141 1.00 0.00 2hnt H +ATOM 2166 CA ASN F 205 2.959 -2.567 1.818 1.00 19.84 2hnt C +ATOM 2167 C ASN F 205 4.051 -2.997 2.793 1.00 19.74 2hnt C +ATOM 2168 O ASN F 205 3.811 -3.089 4.008 1.00 19.50 2hnt O +ATOM 2169 CB ASN F 205 1.578 -3.102 2.141 1.00 22.87 2hnt C +ATOM 2170 CG ASN F 205 0.540 -1.990 1.975 1.00 25.80 2hnt C +ATOM 2171 OD1 ASN F 205 -0.652 -2.223 2.152 1.00 26.51 2hnt O +ATOM 2172 ND2 ASN F 205 0.946 -0.774 1.641 1.00 26.08 2hnt N +ATOM 2173 1HD2 ASN F 205 0.254 -0.033 1.530 1.00 0.00 2hnt H +ATOM 2174 2HD2 ASN F 205 1.937 -0.580 1.494 1.00 0.00 2hnt H +ATOM 2175 N ARG F 206 5.215 -3.206 2.200 1.00 19.41 2hnt N +ATOM 2176 HN ARG F 206 5.261 -3.094 1.187 1.00 0.00 2hnt H +ATOM 2177 CA ARG F 206 6.447 -3.589 2.906 1.00 18.73 2hnt C +ATOM 2178 C ARG F 206 7.107 -2.343 3.508 1.00 18.83 2hnt C +ATOM 2179 O ARG F 206 7.132 -1.275 2.880 1.00 18.59 2hnt O +ATOM 2180 CB ARG F 206 7.432 -4.213 1.921 1.00 18.77 2hnt C +ATOM 2181 CG ARG F 206 6.816 -4.449 0.544 1.00 21.18 2hnt C +ATOM 2182 CD ARG F 206 7.691 -5.315 -0.357 1.00 24.17 2hnt C +ATOM 2183 NE ARG F 206 7.944 -6.642 0.212 1.00 28.51 2hnt N +ATOM 2184 HE ARG F 206 7.700 -6.796 1.190 1.00 0.00 2hnt H +ATOM 2185 CZ ARG F 206 8.474 -7.663 -0.468 1.00 29.84 2hnt C +ATOM 2186 NH1 ARG F 206 8.810 -7.535 -1.761 1.00 30.28 2hnt N +ATOM 2187 1HH1 ARG F 206 9.215 -8.314 -2.280 1.00 0.00 2hnt H +ATOM 2188 2HH1 ARG F 206 8.625 -6.620 -2.172 1.00 0.00 2hnt H +ATOM 2189 NH2 ARG F 206 8.716 -8.863 0.071 1.00 30.88 2hnt N +ATOM 2190 1HH2 ARG F 206 9.121 -9.642 -0.448 1.00 0.00 2hnt H +ATOM 2191 2HH2 ARG F 206 8.461 -8.960 1.054 1.00 0.00 2hnt H +ATOM 2192 N TRP F 207 7.669 -2.654 4.671 1.00 18.62 2hnt N +ATOM 2193 HN TRP F 207 7.574 -3.611 5.011 1.00 0.00 2hnt H +ATOM 2194 CA TRP F 207 8.418 -1.698 5.492 1.00 17.53 2hnt C +ATOM 2195 C TRP F 207 9.843 -1.585 4.928 1.00 17.51 2hnt C +ATOM 2196 O TRP F 207 10.354 -2.559 4.328 1.00 17.85 2hnt O +ATOM 2197 CB TRP F 207 8.513 -2.262 6.905 1.00 15.89 2hnt C +ATOM 2198 CG TRP F 207 7.161 -2.387 7.503 1.00 14.58 2hnt C +ATOM 2199 CD1 TRP F 207 6.242 -3.354 7.284 1.00 14.35 2hnt C +ATOM 2200 CD2 TRP F 207 6.525 -1.378 8.305 1.00 14.38 2hnt C +ATOM 2201 NE1 TRP F 207 5.093 -3.037 7.989 1.00 15.41 2hnt N +ATOM 2202 HE1 TRP F 207 4.248 -3.607 8.014 1.00 0.00 2hnt H +ATOM 2203 CE2 TRP F 207 5.254 -1.858 8.642 1.00 13.29 2hnt C +ATOM 2204 CE3 TRP F 207 6.979 -0.190 8.872 1.00 15.27 2hnt C +ATOM 2205 CZ2 TRP F 207 4.380 -1.156 9.438 1.00 13.29 2hnt C +ATOM 2206 CZ3 TRP F 207 6.124 0.487 9.716 1.00 14.67 2hnt C +ATOM 2207 CH2 TRP F 207 4.842 0.015 9.985 1.00 12.84 2hnt C +ATOM 2208 N TYR F 208 10.376 -0.401 5.140 1.00 16.88 2hnt N +ATOM 2209 HN TYR F 208 9.827 0.332 5.589 1.00 0.00 2hnt H +ATOM 2210 CA TYR F 208 11.762 -0.133 4.731 1.00 16.83 2hnt C +ATOM 2211 C TYR F 208 12.485 0.490 5.913 1.00 17.72 2hnt C +ATOM 2212 O TYR F 208 11.903 1.064 6.873 1.00 18.22 2hnt O +ATOM 2213 CB TYR F 208 11.662 0.650 3.472 1.00 17.21 2hnt C +ATOM 2214 CG TYR F 208 11.253 -0.054 2.207 1.00 19.39 2hnt C +ATOM 2215 CD1 TYR F 208 12.286 -0.543 1.383 1.00 19.93 2hnt C +ATOM 2216 CD2 TYR F 208 9.963 -0.096 1.696 1.00 19.55 2hnt C +ATOM 2217 CE1 TYR F 208 12.074 -0.942 0.072 1.00 20.09 2hnt C +ATOM 2218 CE2 TYR F 208 9.697 -0.638 0.430 1.00 19.87 2hnt C +ATOM 2219 CZ TYR F 208 10.745 -1.025 -0.393 1.00 19.71 2hnt C +ATOM 2220 OH TYR F 208 10.547 -1.534 -1.642 1.00 18.18 2hnt O +ATOM 2221 HH TYR F 208 11.265 -1.799 -2.205 1.00 0.00 2hnt H +ATOM 2222 N GLN F 209 13.764 0.147 6.020 1.00 17.96 2hnt N +ATOM 2223 HN GLN F 209 14.179 -0.496 5.346 1.00 0.00 2hnt H +ATOM 2224 CA GLN F 209 14.582 0.698 7.116 1.00 17.52 2hnt C +ATOM 2225 C GLN F 209 15.082 2.033 6.544 1.00 17.53 2hnt C +ATOM 2226 O GLN F 209 15.874 1.963 5.592 1.00 16.96 2hnt O +ATOM 2227 CB GLN F 209 15.766 -0.108 7.601 1.00 15.92 2hnt C +ATOM 2228 CG GLN F 209 16.362 0.726 8.718 1.00 14.07 2hnt C +ATOM 2229 CD GLN F 209 17.126 -0.124 9.702 1.00 12.99 2hnt C +ATOM 2230 OE1 GLN F 209 17.962 -0.897 9.260 1.00 13.01 2hnt O +ATOM 2231 NE2 GLN F 209 16.786 0.061 10.967 1.00 11.87 2hnt N +ATOM 2232 1HE2 GLN F 209 16.088 0.707 11.336 1.00 0.00 2hnt H +ATOM 2233 2HE2 GLN F 209 17.303 -0.514 11.633 1.00 0.00 2hnt H +ATOM 2234 N MET F 210 14.474 3.052 7.144 1.00 17.93 2hnt N +ATOM 2235 HN MET F 210 13.826 2.873 7.911 1.00 0.00 2hnt H +ATOM 2236 CA MET F 210 14.731 4.458 6.706 1.00 17.37 2hnt C +ATOM 2237 C MET F 210 16.003 5.015 7.314 1.00 16.36 2hnt C +ATOM 2238 O MET F 210 16.781 5.608 6.547 1.00 15.84 2hnt O +ATOM 2239 CB MET F 210 13.488 5.324 6.807 1.00 17.28 2hnt C +ATOM 2240 CG MET F 210 13.296 5.915 5.432 1.00 19.89 2hnt C +ATOM 2241 SD MET F 210 13.232 4.501 4.212 1.00 19.44 2hnt S +ATOM 2242 CE MET F 210 11.933 3.682 5.198 1.00 20.39 2hnt C +ATOM 2243 N GLY F 211 16.240 4.701 8.593 1.00 15.87 2hnt N +ATOM 2244 HN GLY F 211 15.541 4.222 9.161 1.00 0.00 2hnt H +ATOM 2245 CA GLY F 211 17.571 5.082 9.154 1.00 15.14 2hnt C +ATOM 2246 C GLY F 211 17.948 4.193 10.340 1.00 14.08 2hnt C +ATOM 2247 O GLY F 211 17.112 3.375 10.748 1.00 12.86 2hnt O +ATOM 2248 N ILE F 212 19.028 4.629 10.994 1.00 14.61 2hnt N +ATOM 2249 HN ILE F 212 19.530 5.429 10.608 1.00 0.00 2hnt H +ATOM 2250 CA ILE F 212 19.542 4.025 12.243 1.00 15.24 2hnt C +ATOM 2251 C ILE F 212 19.577 5.106 13.344 1.00 15.25 2hnt C +ATOM 2252 O ILE F 212 20.066 6.205 13.033 1.00 15.74 2hnt O +ATOM 2253 CB ILE F 212 20.879 3.195 12.154 1.00 15.59 2hnt C +ATOM 2254 CG1 ILE F 212 20.874 2.179 10.968 1.00 14.05 2hnt C +ATOM 2255 CG2 ILE F 212 21.183 2.407 13.489 1.00 14.55 2hnt C +ATOM 2256 CD1 ILE F 212 22.195 2.131 10.161 1.00 12.41 2hnt C +ATOM 2257 N VAL F 213 19.045 4.801 14.516 1.00 14.73 2hnt N +ATOM 2258 HN VAL F 213 18.644 3.872 14.643 1.00 0.00 2hnt H +ATOM 2259 CA VAL F 213 19.006 5.737 15.637 1.00 15.28 2hnt C +ATOM 2260 C VAL F 213 20.466 6.115 15.886 1.00 17.13 2hnt C +ATOM 2261 O VAL F 213 21.072 5.222 16.481 1.00 17.07 2hnt O +ATOM 2262 CB VAL F 213 18.427 5.083 16.897 1.00 13.13 2hnt C +ATOM 2263 CG1 VAL F 213 18.310 6.056 18.058 1.00 11.48 2hnt C +ATOM 2264 CG2 VAL F 213 17.084 4.405 16.624 1.00 13.37 2hnt C +ATOM 2265 N SER F 214 20.942 7.280 15.435 1.00 18.71 2hnt N +ATOM 2266 HN SER F 214 20.318 7.949 14.984 1.00 0.00 2hnt H +ATOM 2267 CA SER F 214 22.353 7.589 15.591 1.00 19.16 2hnt C +ATOM 2268 C SER F 214 22.784 8.426 16.757 1.00 20.01 2hnt C +ATOM 2269 O SER F 214 23.785 7.967 17.339 1.00 20.06 2hnt O +ATOM 2270 CB SER F 214 23.066 8.010 14.331 1.00 19.63 2hnt C +ATOM 2271 OG SER F 214 24.430 8.170 14.726 1.00 20.28 2hnt O +ATOM 2272 HG SER F 214 24.879 8.435 13.932 1.00 0.00 2hnt H +ATOM 2273 N TRP F 215 22.235 9.548 17.137 1.00 21.41 2hnt N +ATOM 2274 HN TRP F 215 21.457 9.919 16.592 1.00 0.00 2hnt H +ATOM 2275 CA TRP F 215 22.690 10.305 18.321 1.00 22.09 2hnt C +ATOM 2276 C TRP F 215 21.625 11.311 18.719 1.00 23.62 2hnt C +ATOM 2277 O TRP F 215 20.670 11.507 17.960 1.00 23.92 2hnt O +ATOM 2278 CB TRP F 215 24.028 10.971 18.133 1.00 20.08 2hnt C +ATOM 2279 CG TRP F 215 24.247 12.032 17.128 1.00 18.90 2hnt C +ATOM 2280 CD1 TRP F 215 25.049 11.992 16.008 1.00 18.13 2hnt C +ATOM 2281 CD2 TRP F 215 23.888 13.423 17.282 1.00 18.35 2hnt C +ATOM 2282 NE1 TRP F 215 25.114 13.202 15.372 1.00 17.59 2hnt N +ATOM 2283 HE1 TRP F 215 25.596 13.400 14.495 1.00 0.00 2hnt H +ATOM 2284 CE2 TRP F 215 24.400 14.109 16.144 1.00 18.12 2hnt C +ATOM 2285 CE3 TRP F 215 23.184 14.102 18.280 1.00 16.86 2hnt C +ATOM 2286 CZ2 TRP F 215 24.201 15.476 15.968 1.00 16.24 2hnt C +ATOM 2287 CZ3 TRP F 215 22.958 15.447 18.103 1.00 17.08 2hnt C +ATOM 2288 CH2 TRP F 215 23.462 16.096 16.968 1.00 16.86 2hnt C +ATOM 2289 N GLY F 216 21.831 11.962 19.834 1.00 25.41 2hnt N +ATOM 2290 HN GLY F 216 22.660 11.723 20.379 1.00 0.00 2hnt H +ATOM 2291 CA GLY F 216 20.956 13.006 20.350 1.00 27.67 2hnt C +ATOM 2292 C GLY F 216 21.697 14.081 21.170 1.00 29.62 2hnt C +ATOM 2293 O GLY F 216 22.797 14.593 20.912 1.00 29.35 2hnt O +ATOM 2294 N GLU F 217 20.955 14.433 22.216 1.00 30.82 2hnt N +ATOM 2295 HN GLU F 217 20.062 13.946 22.291 1.00 0.00 2hnt H +ATOM 2296 CA GLU F 217 21.214 15.403 23.271 1.00 31.43 2hnt C +ATOM 2297 C GLU F 217 20.115 15.265 24.329 1.00 31.68 2hnt C +ATOM 2298 O GLU F 217 19.223 16.119 24.361 1.00 31.77 2hnt O +ATOM 2299 CB GLU F 217 21.151 16.846 22.762 1.00 31.26 2hnt C +ATOM 2300 CG GLU F 217 22.357 17.296 21.948 1.00 32.61 2hnt C +ATOM 2301 CD GLU F 217 22.024 18.282 20.868 1.00 33.61 2hnt C +ATOM 2302 OE1 GLU F 217 21.310 17.715 19.995 1.00 35.32 2hnt O +ATOM 2303 OE2 GLU F 217 22.418 19.430 20.914 1.00 33.06 2hnt O +ATOM 2304 N GLY F 219 20.135 14.198 25.101 1.00 32.07 2hnt N +ATOM 2305 HN GLY F 219 20.882 13.509 25.015 1.00 0.00 2hnt H +ATOM 2306 CA GLY F 219 19.058 14.019 26.091 1.00 32.93 2hnt C +ATOM 2307 C GLY F 219 17.961 13.167 25.464 1.00 34.03 2hnt C +ATOM 2308 O GLY F 219 18.198 12.353 24.559 1.00 34.48 2hnt O +ATOM 2309 N CYS F 220 16.756 13.331 25.957 1.00 34.93 2hnt N +ATOM 2310 HN CYS F 220 16.592 14.034 26.678 1.00 0.00 2hnt H +ATOM 2311 CA CYS F 220 15.682 12.533 25.489 1.00 35.69 2hnt C +ATOM 2312 C CYS F 220 14.324 13.384 25.912 1.00 36.21 2hnt C +ATOM 2313 O CYS F 220 14.179 13.787 27.075 1.00 36.75 2hnt O +ATOM 2314 CB CYS F 220 15.489 11.222 26.254 0.01 37.63 2hnt C +ATOM 2315 SG CYS F 220 16.862 9.993 25.983 1.00 39.42 2hnt S +ATOM 2316 N ASP F 221 13.413 13.537 24.980 1.00 36.17 2hnt N +ATOM 2317 HN ASP F 221 13.635 13.120 24.076 1.00 0.00 2hnt H +ATOM 2318 CA ASP F 221 12.141 14.213 25.055 1.00 35.66 2hnt C +ATOM 2319 C ASP F 221 12.245 15.723 25.265 1.00 35.16 2hnt C +ATOM 2320 O ASP F 221 11.222 16.367 25.548 1.00 35.85 2hnt O +ATOM 2321 CB ASP F 221 11.175 13.582 26.064 1.00 36.59 2hnt C +ATOM 2322 CG ASP F 221 9.796 13.501 25.368 1.00 37.85 2hnt C +ATOM 2323 OD1 ASP F 221 9.782 13.624 24.122 1.00 36.97 2hnt O +ATOM 2324 OD2 ASP F 221 8.810 13.221 26.094 1.00 37.66 2hnt O +ATOM 2325 N ARG F 221A 13.399 16.292 25.006 1.00 34.06 2hnt N +ATOM 2326 HN ARG F 221A 14.155 15.699 24.662 1.00 0.00 2hnt H +ATOM 2327 CA ARG F 221A 13.676 17.722 25.177 1.00 32.51 2hnt C +ATOM 2328 C ARG F 221A 13.069 18.591 24.069 1.00 31.34 2hnt C +ATOM 2329 O ARG F 221A 13.449 18.513 22.872 1.00 30.77 2hnt O +ATOM 2330 CB ARG F 221A 15.203 17.945 25.301 1.00 30.76 2hnt C +ATOM 2331 CG ARG F 221A 16.011 16.757 25.836 0.01 30.90 2hnt C +ATOM 2332 CD ARG F 221A 17.262 17.289 26.459 0.01 30.64 2hnt C +ATOM 2333 NE ARG F 221A 18.106 16.250 27.027 0.01 30.49 2hnt N +ATOM 2334 HE ARG F 221A 18.180 15.354 26.544 1.00 0.00 2hnt H +ATOM 2335 CZ ARG F 221A 18.788 16.433 28.163 0.01 30.38 2hnt C +ATOM 2336 NH1 ARG F 221A 18.715 17.583 28.826 0.01 30.32 2hnt N +ATOM 2337 1HH1 ARG F 221A 19.235 17.723 29.692 1.00 0.00 2hnt H +ATOM 2338 2HH1 ARG F 221A 18.122 18.333 28.470 1.00 0.00 2hnt H +ATOM 2339 NH2 ARG F 221A 19.561 15.455 28.628 0.01 30.33 2hnt N +ATOM 2340 1HH2 ARG F 221A 20.081 15.595 29.494 1.00 0.00 2hnt H +ATOM 2341 2HH2 ARG F 221A 19.617 14.573 28.119 1.00 0.00 2hnt H +ATOM 2342 N ASP F 222 12.205 19.510 24.516 1.00 30.41 2hnt N +ATOM 2343 HN ASP F 222 11.967 19.525 25.508 1.00 0.00 2hnt H +ATOM 2344 CA ASP F 222 11.584 20.507 23.611 1.00 29.34 2hnt C +ATOM 2345 C ASP F 222 12.649 21.200 22.761 1.00 28.55 2hnt C +ATOM 2346 O ASP F 222 13.599 21.728 23.388 1.00 29.30 2hnt O +ATOM 2347 CB ASP F 222 10.917 21.596 24.449 1.00 28.90 2hnt C +ATOM 2348 CG ASP F 222 9.722 21.076 25.202 1.00 30.26 2hnt C +ATOM 2349 OD1 ASP F 222 8.811 20.591 24.499 1.00 31.25 2hnt O +ATOM 2350 OD2 ASP F 222 9.671 21.141 26.438 1.00 31.91 2hnt O +ATOM 2351 N GLY F 223 12.593 21.227 21.450 1.00 27.01 2hnt N +ATOM 2352 HN GLY F 223 11.865 20.734 20.933 1.00 0.00 2hnt H +ATOM 2353 CA GLY F 223 13.634 22.004 20.768 1.00 25.61 2hnt C +ATOM 2354 C GLY F 223 14.846 21.266 20.272 1.00 24.74 2hnt C +ATOM 2355 O GLY F 223 15.633 21.941 19.569 1.00 24.37 2hnt O +ATOM 2356 N LYS F 224 14.946 19.996 20.611 1.00 24.19 2hnt N +ATOM 2357 HN LYS F 224 14.247 19.604 21.242 1.00 0.00 2hnt H +ATOM 2358 CA LYS F 224 16.028 19.111 20.118 1.00 23.65 2hnt C +ATOM 2359 C LYS F 224 15.501 17.919 19.301 1.00 22.87 2hnt C +ATOM 2360 O LYS F 224 14.572 17.247 19.773 1.00 22.40 2hnt O +ATOM 2361 CB LYS F 224 16.795 18.598 21.325 1.00 24.89 2hnt C +ATOM 2362 CG LYS F 224 18.107 19.252 21.687 1.00 25.88 2hnt C +ATOM 2363 CD LYS F 224 17.965 20.606 22.358 1.00 28.07 2hnt C +ATOM 2364 CE LYS F 224 19.335 21.297 22.426 1.00 28.36 2hnt C +ATOM 2365 NZ LYS F 224 19.992 21.106 21.104 1.00 27.70 2hnt N +ATOM 2366 HZ1 LYS F 224 20.902 21.565 21.149 1.00 0.00 2hnt H +ATOM 2367 HZ2 LYS F 224 19.420 21.429 20.324 1.00 0.00 2hnt H +ATOM 2368 HZ3 LYS F 224 20.052 20.126 20.826 1.00 0.00 2hnt H +ATOM 2369 N TYR F 225 16.067 17.580 18.161 1.00 22.63 2hnt N +ATOM 2370 HN TYR F 225 16.849 18.148 17.835 1.00 0.00 2hnt H +ATOM 2371 CA TYR F 225 15.655 16.441 17.320 1.00 23.13 2hnt C +ATOM 2372 C TYR F 225 16.682 15.310 17.489 1.00 23.07 2hnt C +ATOM 2373 O TYR F 225 17.737 15.509 18.104 1.00 22.78 2hnt O +ATOM 2374 CB TYR F 225 15.314 16.724 15.812 1.00 23.58 2hnt C +ATOM 2375 CG TYR F 225 14.402 17.954 15.772 1.00 24.09 2hnt C +ATOM 2376 CD1 TYR F 225 13.078 17.798 16.203 1.00 23.96 2hnt C +ATOM 2377 CD2 TYR F 225 14.937 19.259 15.740 1.00 23.31 2hnt C +ATOM 2378 CE1 TYR F 225 12.274 18.904 16.482 1.00 24.79 2hnt C +ATOM 2379 CE2 TYR F 225 14.135 20.366 15.982 1.00 23.70 2hnt C +ATOM 2380 CZ TYR F 225 12.789 20.201 16.341 1.00 24.43 2hnt C +ATOM 2381 OH TYR F 225 11.921 21.238 16.579 1.00 22.11 2hnt O +ATOM 2382 HH TYR F 225 12.270 22.116 16.483 1.00 0.00 2hnt H +ATOM 2383 N GLY F 226 16.326 14.111 17.004 1.00 22.48 2hnt N +ATOM 2384 HN GLY F 226 15.427 14.008 16.533 1.00 0.00 2hnt H +ATOM 2385 CA GLY F 226 17.214 12.936 17.140 1.00 20.49 2hnt C +ATOM 2386 C GLY F 226 17.821 12.646 15.771 1.00 19.12 2hnt C +ATOM 2387 O GLY F 226 17.021 12.587 14.821 1.00 19.01 2hnt O +ATOM 2388 N PHE F 227 19.130 12.462 15.802 1.00 17.89 2hnt N +ATOM 2389 HN PHE F 227 19.606 12.521 16.702 1.00 0.00 2hnt H +ATOM 2390 CA PHE F 227 19.938 12.176 14.599 1.00 16.80 2hnt C +ATOM 2391 C PHE F 227 19.960 10.690 14.263 1.00 15.95 2hnt C +ATOM 2392 O PHE F 227 19.970 9.872 15.214 1.00 14.96 2hnt O +ATOM 2393 CB PHE F 227 21.289 12.898 14.646 1.00 17.11 2hnt C +ATOM 2394 CG PHE F 227 21.060 14.365 14.338 1.00 15.43 2hnt C +ATOM 2395 CD1 PHE F 227 20.274 15.116 15.241 1.00 15.08 2hnt C +ATOM 2396 CD2 PHE F 227 21.407 14.868 13.086 1.00 13.85 2hnt C +ATOM 2397 CE1 PHE F 227 19.904 16.420 14.894 1.00 14.02 2hnt C +ATOM 2398 CE2 PHE F 227 21.039 16.175 12.744 1.00 12.61 2hnt C +ATOM 2399 CZ PHE F 227 20.256 16.919 13.634 1.00 12.80 2hnt C +ATOM 2400 N TYR F 228 19.802 10.469 12.940 1.00 15.39 2hnt N +ATOM 2401 HN TYR F 228 19.805 11.281 12.322 1.00 0.00 2hnt H +ATOM 2402 CA TYR F 228 19.625 9.143 12.322 1.00 14.52 2hnt C +ATOM 2403 C TYR F 228 20.526 8.765 11.150 1.00 15.28 2hnt C +ATOM 2404 O TYR F 228 20.688 9.644 10.273 1.00 15.46 2hnt O +ATOM 2405 CB TYR F 228 18.166 9.074 11.832 1.00 10.00 2hnt C +ATOM 2406 CG TYR F 228 17.188 9.125 12.954 1.00 10.00 2hnt C +ATOM 2407 CD1 TYR F 228 16.704 10.295 13.507 1.00 10.00 2hnt C +ATOM 2408 CD2 TYR F 228 16.811 7.910 13.522 1.00 10.00 2hnt C +ATOM 2409 CE1 TYR F 228 15.852 10.240 14.626 1.00 10.00 2hnt C +ATOM 2410 CE2 TYR F 228 15.961 7.797 14.631 1.00 10.00 2hnt C +ATOM 2411 CZ TYR F 228 15.530 9.001 15.178 1.00 10.00 2hnt C +ATOM 2412 OH TYR F 228 14.682 8.882 16.242 1.00 10.86 2hnt O +ATOM 2413 HH TYR F 228 14.388 9.704 16.616 1.00 0.00 2hnt H +ATOM 2414 N THR F 229 21.143 7.564 11.135 1.00 15.52 2hnt N +ATOM 2415 HN THR F 229 20.995 6.883 11.879 1.00 0.00 2hnt H +ATOM 2416 CA THR F 229 22.037 7.277 10.004 1.00 16.62 2hnt C +ATOM 2417 C THR F 229 21.128 7.155 8.783 1.00 18.22 2hnt C +ATOM 2418 O THR F 229 20.051 6.565 8.899 1.00 19.41 2hnt O +ATOM 2419 CB THR F 229 23.028 6.061 10.061 1.00 15.75 2hnt C +ATOM 2420 OG1 THR F 229 23.731 6.102 11.341 1.00 16.26 2hnt O +ATOM 2421 HG1 THR F 229 24.331 5.366 11.375 1.00 0.00 2hnt H +ATOM 2422 CG2 THR F 229 24.034 6.003 8.921 1.00 12.54 2hnt C +ATOM 2423 N HIS F 230 21.472 7.816 7.723 1.00 19.23 2hnt N +ATOM 2424 HN HIS F 230 22.326 8.368 7.806 1.00 0.00 2hnt H +ATOM 2425 CA HIS F 230 20.807 7.879 6.429 1.00 19.65 2hnt C +ATOM 2426 C HIS F 230 21.242 6.628 5.659 1.00 19.76 2hnt C +ATOM 2427 O HIS F 230 22.284 6.619 4.996 1.00 19.73 2hnt O +ATOM 2428 CB HIS F 230 21.239 9.118 5.603 1.00 21.43 2hnt C +ATOM 2429 CG HIS F 230 20.213 9.413 4.557 1.00 23.59 2hnt C +ATOM 2430 ND1 HIS F 230 20.364 9.212 3.216 1.00 24.30 2hnt N +ATOM 2431 HD1 HIS F 230 21.183 8.802 2.767 1.00 0.00 2hnt H +ATOM 2432 CD2 HIS F 230 18.935 9.843 4.737 1.00 24.47 2hnt C +ATOM 2433 CE1 HIS F 230 19.271 9.637 2.588 1.00 25.17 2hnt C +ATOM 2434 NE2 HIS F 230 18.391 10.036 3.494 1.00 25.70 2hnt N +ATOM 2435 HE2 HIS F 230 17.467 10.421 3.300 1.00 0.00 2hnt H +ATOM 2436 N VAL F 231 20.425 5.613 5.815 1.00 20.15 2hnt N +ATOM 2437 HN VAL F 231 19.586 5.774 6.372 1.00 0.00 2hnt H +ATOM 2438 CA VAL F 231 20.610 4.263 5.259 1.00 20.21 2hnt C +ATOM 2439 C VAL F 231 20.785 4.255 3.761 1.00 20.77 2hnt C +ATOM 2440 O VAL F 231 21.820 3.799 3.275 1.00 20.65 2hnt O +ATOM 2441 CB VAL F 231 19.482 3.398 5.842 1.00 19.45 2hnt C +ATOM 2442 CG1 VAL F 231 19.515 1.981 5.297 1.00 20.53 2hnt C +ATOM 2443 CG2 VAL F 231 19.532 3.453 7.362 1.00 18.31 2hnt C +ATOM 2444 N PHE F 232 19.844 4.874 3.070 1.00 21.74 2hnt N +ATOM 2445 HN PHE F 232 19.068 5.283 3.590 1.00 0.00 2hnt H +ATOM 2446 CA PHE F 232 19.834 5.015 1.616 1.00 22.02 2hnt C +ATOM 2447 C PHE F 232 21.200 5.461 1.132 1.00 22.53 2hnt C +ATOM 2448 O PHE F 232 21.790 4.903 0.193 1.00 22.41 2hnt O +ATOM 2449 CB PHE F 232 18.664 5.838 1.046 1.00 22.69 2hnt C +ATOM 2450 CG PHE F 232 18.733 5.660 -0.461 1.00 23.98 2hnt C +ATOM 2451 CD1 PHE F 232 18.384 4.421 -1.006 1.00 23.65 2hnt C +ATOM 2452 CD2 PHE F 232 19.461 6.572 -1.236 1.00 24.03 2hnt C +ATOM 2453 CE1 PHE F 232 18.672 4.143 -2.328 1.00 23.83 2hnt C +ATOM 2454 CE2 PHE F 232 19.829 6.274 -2.544 1.00 22.73 2hnt C +ATOM 2455 CZ PHE F 232 19.431 5.039 -3.088 1.00 23.77 2hnt C +ATOM 2456 N ARG F 233 21.789 6.393 1.838 1.00 23.61 2hnt N +ATOM 2457 HN ARG F 233 21.289 6.756 2.649 1.00 0.00 2hnt H +ATOM 2458 CA ARG F 233 23.118 6.957 1.551 1.00 24.39 2hnt C +ATOM 2459 C ARG F 233 24.336 6.072 1.732 1.00 24.73 2hnt C +ATOM 2460 O ARG F 233 25.368 6.391 1.090 1.00 24.71 2hnt O +ATOM 2461 CB ARG F 233 23.300 8.289 2.306 1.00 24.89 2hnt C +ATOM 2462 CG ARG F 233 22.919 9.525 1.518 1.00 25.72 2hnt C +ATOM 2463 CD ARG F 233 22.695 10.747 2.358 1.00 27.23 2hnt C +ATOM 2464 NE ARG F 233 22.904 11.938 1.558 1.00 28.86 2hnt N +ATOM 2465 HE ARG F 233 23.428 11.764 0.701 1.00 0.00 2hnt H +ATOM 2466 CZ ARG F 233 22.555 13.200 1.712 0.01 28.61 2hnt C +ATOM 2467 NH1 ARG F 233 21.835 13.600 2.759 0.01 28.74 2hnt N +ATOM 2468 1HH1 ARG F 233 21.576 12.899 3.453 1.00 0.00 2hnt H +ATOM 2469 2HH1 ARG F 233 21.565 14.576 2.878 1.00 0.00 2hnt H +ATOM 2470 NH2 ARG F 233 22.894 14.118 0.803 0.01 28.74 2hnt N +ATOM 2471 1HH2 ARG F 233 23.445 13.812 0.001 1.00 0.00 2hnt H +ATOM 2472 2HH2 ARG F 233 22.624 15.094 0.922 1.00 0.00 2hnt H +ATOM 2473 N LEU F 234 24.345 5.023 2.530 1.00 25.39 2hnt N +ATOM 2474 HN LEU F 234 23.477 4.809 3.022 1.00 0.00 2hnt H +ATOM 2475 CA LEU F 234 25.494 4.127 2.780 1.00 25.91 2hnt C +ATOM 2476 C LEU F 234 25.259 2.717 2.231 1.00 27.39 2hnt C +ATOM 2477 O LEU F 234 26.001 1.735 2.525 1.00 27.77 2hnt O +ATOM 2478 CB LEU F 234 25.672 4.163 4.306 1.00 24.49 2hnt C +ATOM 2479 CG LEU F 234 25.588 5.602 4.816 1.00 25.22 2hnt C +ATOM 2480 CD1 LEU F 234 24.997 5.749 6.194 1.00 24.31 2hnt C +ATOM 2481 CD2 LEU F 234 26.990 6.205 4.728 1.00 25.33 2hnt C +ATOM 2482 N LYS F 235 24.199 2.637 1.410 1.00 27.85 2hnt N +ATOM 2483 HN LYS F 235 23.684 3.499 1.231 1.00 0.00 2hnt H +ATOM 2484 CA LYS F 235 23.716 1.422 0.749 1.00 28.09 2hnt C +ATOM 2485 C LYS F 235 24.726 0.887 -0.264 1.00 28.20 2hnt C +ATOM 2486 O LYS F 235 24.855 -0.349 -0.316 1.00 28.24 2hnt O +ATOM 2487 CB LYS F 235 22.388 1.583 0.030 1.00 28.86 2hnt C +ATOM 2488 CG LYS F 235 21.545 0.301 -0.036 1.00 29.11 2hnt C +ATOM 2489 CD LYS F 235 20.447 0.536 -1.066 1.00 30.25 2hnt C +ATOM 2490 CE LYS F 235 19.191 -0.297 -0.895 1.00 29.59 2hnt C +ATOM 2491 NZ LYS F 235 18.652 -0.585 -2.254 1.00 30.06 2hnt N +ATOM 2492 HZ1 LYS F 235 17.807 -1.145 -2.139 1.00 0.00 2hnt H +ATOM 2493 HZ2 LYS F 235 19.338 -1.023 -2.868 1.00 0.00 2hnt H +ATOM 2494 HZ3 LYS F 235 18.497 0.258 -2.806 1.00 0.00 2hnt H +ATOM 2495 N LYS F 236 25.305 1.762 -1.077 1.00 28.07 2hnt N +ATOM 2496 HN LYS F 236 25.007 2.737 -1.086 1.00 0.00 2hnt H +ATOM 2497 CA LYS F 236 26.387 1.299 -1.967 1.00 27.86 2hnt C +ATOM 2498 C LYS F 236 27.343 0.457 -1.069 1.00 27.17 2hnt C +ATOM 2499 O LYS F 236 27.673 -0.695 -1.415 1.00 27.43 2hnt O +ATOM 2500 CB LYS F 236 27.260 2.363 -2.590 1.00 30.67 2hnt C +ATOM 2501 CG LYS F 236 26.910 3.135 -3.845 1.00 33.74 2hnt C +ATOM 2502 CD LYS F 236 26.452 4.571 -3.575 1.00 36.19 2hnt C +ATOM 2503 CE LYS F 236 26.467 5.494 -4.783 1.00 36.36 2hnt C +ATOM 2504 NZ LYS F 236 27.826 5.963 -5.174 1.00 35.32 2hnt N +ATOM 2505 HZ1 LYS F 236 27.836 6.582 -5.984 1.00 0.00 2hnt H +ATOM 2506 HZ2 LYS F 236 28.449 5.169 -5.323 1.00 0.00 2hnt H +ATOM 2507 HZ3 LYS F 236 28.294 6.404 -4.382 1.00 0.00 2hnt H +ATOM 2508 N TRP F 237 27.761 1.038 0.058 1.00 25.72 2hnt N +ATOM 2509 HN TRP F 237 27.424 1.975 0.281 1.00 0.00 2hnt H +ATOM 2510 CA TRP F 237 28.686 0.382 0.989 1.00 23.92 2hnt C +ATOM 2511 C TRP F 237 28.100 -0.975 1.415 1.00 22.87 2hnt C +ATOM 2512 O TRP F 237 28.775 -2.000 1.303 1.00 22.50 2hnt O +ATOM 2513 CB TRP F 237 28.966 1.186 2.271 1.00 21.56 2hnt C +ATOM 2514 CG TRP F 237 29.890 0.497 3.231 1.00 18.74 2hnt C +ATOM 2515 CD1 TRP F 237 31.207 0.164 2.996 1.00 18.52 2hnt C +ATOM 2516 CD2 TRP F 237 29.597 0.047 4.553 1.00 17.16 2hnt C +ATOM 2517 NE1 TRP F 237 31.740 -0.469 4.092 1.00 17.90 2hnt N +ATOM 2518 HE1 TRP F 237 32.682 -0.855 4.157 1.00 0.00 2hnt H +ATOM 2519 CE2 TRP F 237 30.795 -0.495 5.083 1.00 17.69 2hnt C +ATOM 2520 CE3 TRP F 237 28.469 0.106 5.364 1.00 16.85 2hnt C +ATOM 2521 CZ2 TRP F 237 30.887 -0.967 6.387 1.00 16.73 2hnt C +ATOM 2522 CZ3 TRP F 237 28.530 -0.429 6.636 1.00 17.02 2hnt C +ATOM 2523 CH2 TRP F 237 29.734 -0.927 7.153 1.00 16.59 2hnt C +ATOM 2524 N ILE F 238 26.920 -0.864 2.003 1.00 21.90 2hnt N +ATOM 2525 HN ILE F 238 26.478 0.049 2.116 1.00 0.00 2hnt H +ATOM 2526 CA ILE F 238 26.267 -2.067 2.484 1.00 21.66 2hnt C +ATOM 2527 C ILE F 238 26.255 -3.217 1.472 1.00 22.49 2hnt C +ATOM 2528 O ILE F 238 26.090 -4.389 1.806 1.00 21.73 2hnt O +ATOM 2529 CB ILE F 238 24.768 -1.745 2.822 1.00 18.48 2hnt C +ATOM 2530 CG1 ILE F 238 24.643 -0.670 3.909 1.00 15.81 2hnt C +ATOM 2531 CG2 ILE F 238 24.112 -3.096 3.181 1.00 17.36 2hnt C +ATOM 2532 CD1 ILE F 238 23.154 -0.539 4.334 1.00 14.04 2hnt C +ATOM 2533 N GLN F 239 26.223 -2.811 0.232 1.00 24.40 2hnt N +ATOM 2534 HN GLN F 239 26.238 -1.803 0.075 1.00 0.00 2hnt H +ATOM 2535 CA GLN F 239 26.168 -3.660 -0.947 1.00 26.98 2hnt C +ATOM 2536 C GLN F 239 27.389 -4.613 -0.987 1.00 28.12 2hnt C +ATOM 2537 O GLN F 239 27.348 -5.838 -1.085 1.00 28.02 2hnt O +ATOM 2538 CB GLN F 239 26.331 -2.835 -2.265 1.00 29.86 2hnt C +ATOM 2539 CG GLN F 239 25.302 -3.322 -3.310 1.00 32.69 2hnt C +ATOM 2540 CD GLN F 239 23.943 -3.024 -2.699 1.00 34.71 2hnt C +ATOM 2541 OE1 GLN F 239 23.323 -3.744 -1.928 1.00 35.73 2hnt O +ATOM 2542 NE2 GLN F 239 23.599 -1.751 -2.919 1.00 37.22 2hnt N +ATOM 2543 1HE2 GLN F 239 24.116 -1.151 -3.562 1.00 0.00 2hnt H +ATOM 2544 2HE2 GLN F 239 22.687 -1.551 -2.509 1.00 0.00 2hnt H +ATOM 2545 N LYS F 240 28.431 -3.843 -1.224 1.00 28.80 2hnt N +ATOM 2546 HN LYS F 240 28.194 -2.855 -1.311 1.00 0.00 2hnt H +ATOM 2547 CA LYS F 240 29.822 -4.109 -1.384 1.00 29.24 2hnt C +ATOM 2548 C LYS F 240 30.376 -5.239 -0.532 1.00 29.76 2hnt C +ATOM 2549 O LYS F 240 31.204 -5.948 -1.140 1.00 30.17 2hnt O +ATOM 2550 CB LYS F 240 30.648 -2.862 -1.055 1.00 28.93 2hnt C +ATOM 2551 CG LYS F 240 30.649 -1.777 -2.127 0.01 28.71 2hnt C +ATOM 2552 CD LYS F 240 31.637 -2.093 -3.241 0.01 28.51 2hnt C +ATOM 2553 CE LYS F 240 31.923 -0.883 -4.107 0.01 28.38 2hnt C +ATOM 2554 NZ LYS F 240 32.999 -1.186 -5.085 0.01 28.31 2hnt N +ATOM 2555 HZ1 LYS F 240 33.192 -0.371 -5.668 1.00 0.00 2hnt H +ATOM 2556 HZ2 LYS F 240 32.781 -2.010 -5.645 1.00 0.00 2hnt H +ATOM 2557 HZ3 LYS F 240 33.842 -1.532 -4.626 1.00 0.00 2hnt H +ATOM 2558 N VAL F 241 30.039 -5.220 0.738 1.00 29.99 2hnt N +ATOM 2559 HN VAL F 241 29.389 -4.508 1.070 1.00 0.00 2hnt H +ATOM 2560 CA VAL F 241 30.577 -6.202 1.693 1.00 30.58 2hnt C +ATOM 2561 C VAL F 241 29.663 -7.419 1.793 1.00 32.09 2hnt C +ATOM 2562 O VAL F 241 30.082 -8.563 2.067 1.00 32.54 2hnt O +ATOM 2563 CB VAL F 241 30.875 -5.557 3.061 1.00 28.33 2hnt C +ATOM 2564 CG1 VAL F 241 30.613 -4.062 3.107 1.00 26.46 2hnt C +ATOM 2565 CG2 VAL F 241 30.207 -6.266 4.223 1.00 27.42 2hnt C +ATOM 2566 N ILE F 242 28.368 -7.172 1.671 1.00 32.94 2hnt N +ATOM 2567 HN ILE F 242 28.035 -6.218 1.528 1.00 0.00 2hnt H +ATOM 2568 CA ILE F 242 27.405 -8.303 1.745 1.00 33.33 2hnt C +ATOM 2569 C ILE F 242 27.654 -9.191 0.541 1.00 33.38 2hnt C +ATOM 2570 O ILE F 242 27.878 -10.405 0.590 1.00 33.39 2hnt O +ATOM 2571 CB ILE F 242 26.029 -7.596 1.930 1.00 34.33 2hnt C +ATOM 2572 CG1 ILE F 242 25.909 -7.334 3.455 1.00 34.66 2hnt C +ATOM 2573 CG2 ILE F 242 24.843 -8.377 1.326 1.00 35.38 2hnt C +ATOM 2574 CD1 ILE F 242 24.784 -6.331 3.818 1.00 35.51 2hnt C +ATOM 2575 N ASP F 243 27.741 -8.539 -0.600 1.00 33.72 2hnt N +ATOM 2576 HN ASP F 243 27.582 -7.532 -0.574 1.00 0.00 2hnt H +ATOM 2577 CA ASP F 243 28.047 -9.137 -1.909 1.00 33.38 2hnt C +ATOM 2578 C ASP F 243 29.543 -9.489 -1.979 1.00 33.19 2hnt C +ATOM 2579 O ASP F 243 29.917 -10.036 -3.037 1.00 33.57 2hnt O +ATOM 2580 CB ASP F 243 27.622 -8.227 -3.055 0.01 33.07 2hnt C +ATOM 2581 CG ASP F 243 26.263 -8.529 -3.649 0.01 32.89 2hnt C +ATOM 2582 OD1 ASP F 243 25.868 -9.713 -3.576 0.01 32.77 2hnt O +ATOM 2583 OD2 ASP F 243 25.609 -7.639 -4.217 0.01 32.79 2hnt O +ATOM 2584 N GLN F 244 30.281 -9.184 -0.934 1.00 32.75 2hnt N +ATOM 2585 HN GLN F 244 29.831 -8.760 -0.123 1.00 0.00 2hnt H +ATOM 2586 CA GLN F 244 31.727 -9.430 -0.890 1.00 33.02 2hnt C +ATOM 2587 C GLN F 244 32.186 -10.498 0.104 1.00 32.49 2hnt C +ATOM 2588 O GLN F 244 32.257 -10.239 1.322 1.00 31.82 2hnt O +ATOM 2589 CB GLN F 244 32.584 -8.166 -0.748 1.00 34.75 2hnt C +ATOM 2590 CG GLN F 244 32.840 -7.492 -2.094 1.00 37.75 2hnt C +ATOM 2591 CD GLN F 244 33.813 -8.287 -2.945 1.00 39.78 2hnt C +ATOM 2592 OE1 GLN F 244 34.285 -9.356 -2.526 1.00 41.72 2hnt O +ATOM 2593 NE2 GLN F 244 34.201 -7.763 -4.111 1.00 39.47 2hnt N +ATOM 2594 1HE2 GLN F 244 33.813 -6.885 -4.455 1.00 0.00 2hnt H +ATOM 2595 2HE2 GLN F 244 34.855 -8.297 -4.683 1.00 0.00 2hnt H +TER 2596 GLN F 244 +REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0 +ATOM 40 HN UNK N 1 17.109 11.779 19.614 1.00 0.00 2hnt H +TER 41 UNK N 1 +HETATM 1 C UNK N 1 22.488 10.693 23.907 0.00 0.00 2hnt C +HETATM 2 C UNK N 1 23.034 9.691 22.883 0.00 0.00 2hnt C +HETATM 3 O UNK N 1 23.031 10.038 21.714 0.00 0.00 2hnt O +HETATM 4 N UNK N 1 23.505 8.428 23.240 0.00 0.00 2hnt N +HETATM 5 C UNK N 1 23.532 7.993 24.647 0.00 0.00 2hnt C +HETATM 6 C UNK N 1 23.995 7.423 22.255 0.00 0.00 2hnt C +HETATM 7 C UNK N 1 24.943 7.537 25.042 0.00 0.00 2hnt C +HETATM 8 C UNK N 1 25.439 6.413 24.120 0.00 0.00 2hnt C +HETATM 9 C UNK N 1 24.650 5.102 24.306 0.00 0.00 2hnt C +HETATM 10 C UNK N 1 25.401 6.922 22.669 0.00 0.00 2hnt C +HETATM 11 C UNK N 1 24.085 7.865 20.806 0.00 0.00 2hnt C +HETATM 12 O UNK N 1 25.156 8.227 20.335 0.00 0.00 2hnt O +HETATM 13 O UNK N 1 22.987 7.831 20.022 0.00 0.00 2hnt O +HETATM 14 H UNK N 1 22.101 7.797 20.410 0.00 0.00 2hnt H +HETATM 15 N UNK N 1 23.141 12.014 23.804 0.00 0.00 2hnt N +HETATM 16 H UNK N 1 22.909 12.615 22.981 0.00 0.00 2hnt H +HETATM 17 S UNK N 1 24.853 12.004 24.269 0.00 0.00 2hnt S +HETATM 18 O UNK N 1 24.929 11.271 25.617 0.00 0.00 2hnt O +HETATM 19 O UNK N 1 25.110 13.449 24.724 0.00 0.00 2hnt O +HETATM 20 C UNK N 1 26.073 11.491 23.048 0.00 0.00 2hnt C +HETATM 21 C UNK N 1 26.413 12.280 21.916 0.00 0.00 2hnt C +HETATM 22 C UNK N 1 27.379 11.798 21.000 0.00 0.00 2hnt C +HETATM 23 N UNK N 1 25.815 13.556 21.678 0.00 0.00 2hnt N +HETATM 24 C UNK N 1 27.727 12.585 19.753 0.00 0.00 2hnt C +HETATM 25 C UNK N 1 28.025 10.579 21.244 0.00 0.00 2hnt C +HETATM 26 C UNK N 1 26.696 13.694 19.438 0.00 0.00 2hnt C +HETATM 27 C UNK N 1 27.208 14.612 18.325 0.00 0.00 2hnt C +HETATM 28 C UNK N 1 26.398 14.469 20.715 0.00 0.00 2hnt C +HETATM 29 C UNK N 1 27.698 9.822 22.368 0.00 0.00 2hnt C +HETATM 30 C UNK N 1 26.726 10.271 23.258 0.00 0.00 2hnt C +HETATM 31 H UNK N 1 24.973 13.855 22.183 0.00 0.00 2hnt H +HETATM 32 C UNK N 1 20.971 10.923 23.752 0.00 0.00 2hnt C +HETATM 33 C UNK N 1 20.242 9.573 23.796 0.00 0.00 2hnt C +HETATM 34 C UNK N 1 19.494 9.276 22.506 0.00 0.00 2hnt C +HETATM 35 N UNK N 1 18.631 10.391 22.164 0.00 0.00 2hnt N +HETATM 36 C UNK N 1 18.184 10.615 20.829 0.00 0.00 2hnt C +HETATM 37 N UNK N 1 17.424 11.623 20.572 0.00 0.00 2hnt N +HETATM 38 N UNK N 1 18.567 9.749 19.773 0.00 0.00 2hnt N +HETATM 39 H UNK N 1 17.129 12.274 21.313 0.00 0.00 2hnt H +HETATM 41 H UNK N 1 19.177 8.935 19.941 0.00 0.00 2hnt H +HETATM 42 H UNK N 1 18.239 9.926 18.814 0.00 0.00 2hnt H +HETATM 43 H UNK N 1 18.338 11.050 22.904 0.00 0.00 2hnt H diff --git a/mdsapt/tests/testing_resources/docking_merged_test/2hnt_98P.pdb b/mdsapt/tests/testing_resources/docking_merged_test/2hnt_98P.pdb new file mode 100644 index 0000000..d233a00 --- /dev/null +++ b/mdsapt/tests/testing_resources/docking_merged_test/2hnt_98P.pdb @@ -0,0 +1,2631 @@ +REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0 +ATOM 1 N ALA L 1B 13.700 -10.534 -0.796 1.00 32.28 2hnt N +ATOM 2 HN1 ALA L 1B 13.572 -9.884 -0.020 1.00 0.00 2hnt H +ATOM 3 HN2 ALA L 1B 14.531 -10.287 -1.333 1.00 0.00 2hnt H +ATOM 4 HN3 ALA L 1B 13.982 -11.451 -0.450 1.00 0.00 2hnt H +ATOM 5 CA ALA L 1B 12.524 -10.658 -1.691 1.00 32.29 2hnt C +ATOM 6 C ALA L 1B 11.153 -10.854 -1.031 1.00 31.31 2hnt C +ATOM 7 O ALA L 1B 10.131 -10.616 -1.704 1.00 31.90 2hnt O +ATOM 8 CB ALA L 1B 12.715 -11.625 -2.846 1.00 32.81 2hnt C +ATOM 9 N ASP L 1A 11.090 -11.158 0.217 1.00 29.87 2hnt N +ATOM 10 HN ASP L 1A 11.982 -11.348 0.674 1.00 0.00 2hnt H +ATOM 11 CA ASP L 1A 9.908 -11.266 1.063 1.00 28.87 2hnt C +ATOM 12 C ASP L 1A 10.216 -10.309 2.232 1.00 27.27 2hnt C +ATOM 13 O ASP L 1A 9.609 -10.450 3.284 1.00 27.01 2hnt O +ATOM 14 CB ASP L 1A 9.694 -12.706 1.476 1.00 33.00 2hnt C +ATOM 15 CG ASP L 1A 8.351 -13.244 1.931 1.00 33.76 2hnt C +ATOM 16 OD1 ASP L 1A 7.636 -13.736 1.024 0.01 33.54 2hnt O +ATOM 17 OD2 ASP L 1A 8.010 -13.342 3.131 1.00 33.52 2hnt O +ATOM 18 N CYS L 1 11.115 -9.369 1.983 1.00 25.89 2hnt N +ATOM 19 HN CYS L 1 11.551 -9.384 1.061 1.00 0.00 2hnt H +ATOM 20 CA CYS L 1 11.549 -8.301 2.907 1.00 24.09 2hnt C +ATOM 21 C CYS L 1 10.435 -7.348 3.258 1.00 23.44 2hnt C +ATOM 22 O CYS L 1 9.773 -6.982 2.279 1.00 24.00 2hnt O +ATOM 23 CB CYS L 1 12.782 -7.546 2.408 1.00 20.26 2hnt C +ATOM 24 SG CYS L 1 12.365 -6.149 1.256 1.00 17.87 2hnt S +ATOM 25 N GLY L 2 10.182 -7.040 4.485 1.00 22.86 2hnt N +ATOM 26 HN GLY L 2 10.723 -7.540 5.190 1.00 0.00 2hnt H +ATOM 27 CA GLY L 2 9.229 -6.076 4.987 1.00 22.16 2hnt C +ATOM 28 C GLY L 2 7.803 -6.438 5.273 1.00 21.95 2hnt C +ATOM 29 O GLY L 2 7.001 -5.590 5.720 1.00 21.96 2hnt O +ATOM 30 N LEU L 3 7.418 -7.620 4.869 1.00 22.08 2hnt N +ATOM 31 HN LEU L 3 8.128 -8.208 4.432 1.00 0.00 2hnt H +ATOM 32 CA LEU L 3 6.057 -8.193 4.980 1.00 22.21 2hnt C +ATOM 33 C LEU L 3 6.063 -8.846 6.335 1.00 22.68 2hnt C +ATOM 34 O LEU L 3 7.090 -9.481 6.647 1.00 24.16 2hnt O +ATOM 35 CB LEU L 3 5.904 -9.170 3.809 1.00 22.88 2hnt C +ATOM 36 CG LEU L 3 5.903 -8.489 2.442 1.00 23.80 2hnt C +ATOM 37 CD1 LEU L 3 6.161 -9.496 1.348 1.00 23.51 2hnt C +ATOM 38 CD2 LEU L 3 4.503 -7.859 2.354 1.00 24.87 2hnt C +ATOM 39 N ARG L 4 4.998 -8.857 7.060 1.00 22.61 2hnt N +ATOM 40 HN ARG L 4 4.098 -8.520 6.717 1.00 0.00 2hnt H +ATOM 41 CA ARG L 4 5.179 -9.401 8.442 1.00 22.70 2hnt C +ATOM 42 C ARG L 4 4.125 -10.434 8.722 1.00 23.88 2hnt C +ATOM 43 O ARG L 4 2.876 -10.280 8.741 1.00 23.93 2hnt O +ATOM 44 CB ARG L 4 5.469 -8.134 9.208 1.00 20.00 2hnt C +ATOM 45 CG ARG L 4 5.246 -8.086 10.682 1.00 20.98 2hnt C +ATOM 46 CD ARG L 4 5.414 -6.724 11.260 1.00 19.36 2hnt C +ATOM 47 NE ARG L 4 4.798 -5.723 10.421 1.00 19.88 2hnt N +ATOM 48 HE ARG L 4 4.996 -5.668 9.422 1.00 0.00 2hnt H +ATOM 49 CZ ARG L 4 3.946 -4.862 11.023 1.00 20.36 2hnt C +ATOM 50 NH1 ARG L 4 3.711 -4.912 12.319 1.00 19.68 2hnt N +ATOM 51 1HH1 ARG L 4 3.069 -4.263 12.773 1.00 0.00 2hnt H +ATOM 52 2HH1 ARG L 4 4.211 -5.601 12.880 1.00 0.00 2hnt H +ATOM 53 NH2 ARG L 4 3.292 -3.961 10.289 1.00 20.41 2hnt N +ATOM 54 1HH2 ARG L 4 2.650 -3.312 10.743 1.00 0.00 2hnt H +ATOM 55 2HH2 ARG L 4 3.474 -3.922 9.286 1.00 0.00 2hnt H +ATOM 56 N PRO L 5 4.671 -11.659 8.841 1.00 24.49 2hnt N +ATOM 57 CA PRO L 5 3.878 -12.862 9.113 1.00 24.64 2hnt C +ATOM 58 C PRO L 5 2.699 -12.624 10.018 1.00 24.56 2hnt C +ATOM 59 O PRO L 5 1.578 -13.002 9.650 1.00 25.36 2hnt O +ATOM 60 CB PRO L 5 4.876 -13.931 9.517 1.00 24.62 2hnt C +ATOM 61 CG PRO L 5 6.248 -13.445 9.173 1.00 24.53 2hnt C +ATOM 62 CD PRO L 5 6.104 -11.983 8.793 1.00 24.80 2hnt C +ATOM 63 N LEU L 6 2.819 -11.956 11.137 1.00 24.16 2hnt N +ATOM 64 HN LEU L 6 3.729 -11.604 11.433 1.00 0.00 2hnt H +ATOM 65 CA LEU L 6 1.637 -11.721 11.954 1.00 23.90 2hnt C +ATOM 66 C LEU L 6 0.838 -10.465 11.570 1.00 24.04 2hnt C +ATOM 67 O LEU L 6 -0.051 -10.028 12.312 1.00 24.88 2hnt O +ATOM 68 CB LEU L 6 2.065 -11.739 13.430 1.00 23.80 2hnt C +ATOM 69 CG LEU L 6 1.996 -13.128 14.057 1.00 22.79 2hnt C +ATOM 70 CD1 LEU L 6 3.119 -14.048 13.579 1.00 22.36 2hnt C +ATOM 71 CD2 LEU L 6 2.091 -13.091 15.584 1.00 21.93 2hnt C +ATOM 72 N PHE L 7 1.093 -9.865 10.405 1.00 23.39 2hnt N +ATOM 73 HN PHE L 7 1.837 -10.204 9.795 1.00 0.00 2hnt H +ATOM 74 CA PHE L 7 0.269 -8.694 10.018 1.00 22.44 2hnt C +ATOM 75 C PHE L 7 0.017 -8.571 8.498 1.00 22.61 2hnt C +ATOM 76 O PHE L 7 -1.093 -8.823 8.012 1.00 23.25 2hnt O +ATOM 77 CB PHE L 7 0.926 -7.385 10.473 1.00 19.40 2hnt C +ATOM 78 CG PHE L 7 1.035 -7.254 11.998 1.00 15.07 2hnt C +ATOM 79 CD1 PHE L 7 -0.065 -6.828 12.758 1.00 12.69 2hnt C +ATOM 80 CD2 PHE L 7 2.242 -7.557 12.636 1.00 13.98 2hnt C +ATOM 81 CE1 PHE L 7 0.045 -6.715 14.150 1.00 13.18 2hnt C +ATOM 82 CE2 PHE L 7 2.352 -7.443 14.026 1.00 12.78 2hnt C +ATOM 83 CZ PHE L 7 1.254 -7.023 14.784 1.00 12.59 2hnt C +ATOM 84 N GLU L 8 1.045 -8.212 7.747 1.00 22.53 2hnt N +ATOM 85 HN GLU L 8 1.963 -8.105 8.180 1.00 0.00 2hnt H +ATOM 86 CA GLU L 8 0.899 -7.961 6.294 1.00 22.99 2hnt C +ATOM 87 C GLU L 8 0.561 -9.248 5.519 1.00 24.21 2hnt C +ATOM 88 O GLU L 8 -0.019 -9.202 4.424 1.00 24.69 2hnt O +ATOM 89 CB GLU L 8 2.182 -7.351 5.713 1.00 22.53 2hnt C +ATOM 90 CG GLU L 8 2.236 -5.819 5.827 1.00 23.77 2hnt C +ATOM 91 CD GLU L 8 2.629 -5.336 7.226 1.00 24.31 2hnt C +ATOM 92 OE1 GLU L 8 3.316 -6.102 8.000 1.00 24.26 2hnt O +ATOM 93 OE2 GLU L 8 2.275 -4.166 7.635 1.00 23.54 2hnt O +ATOM 94 N LYS L 9 0.921 -10.393 6.088 1.00 24.78 2hnt N +ATOM 95 HN LYS L 9 1.385 -10.373 6.996 1.00 0.00 2hnt H +ATOM 96 CA LYS L 9 0.664 -11.701 5.434 1.00 25.38 2hnt C +ATOM 97 C LYS L 9 -0.762 -12.205 5.756 1.00 25.61 2hnt C +ATOM 98 O LYS L 9 -1.415 -12.859 4.932 1.00 25.71 2hnt O +ATOM 99 CB LYS L 9 1.689 -12.756 5.876 1.00 25.22 2hnt C +ATOM 100 CG LYS L 9 3.138 -12.430 5.475 1.00 23.00 2hnt C +ATOM 101 CD LYS L 9 3.415 -12.600 3.975 1.00 23.92 2hnt C +ATOM 102 CE LYS L 9 4.861 -13.007 3.665 1.00 25.68 2hnt C +ATOM 103 NZ LYS L 9 5.151 -13.047 2.221 1.00 25.58 2hnt N +ATOM 104 HZ1 LYS L 9 6.113 -13.318 2.015 1.00 0.00 2hnt H +ATOM 105 HZ2 LYS L 9 4.920 -12.157 1.779 1.00 0.00 2hnt H +ATOM 106 HZ3 LYS L 9 4.490 -13.652 1.734 1.00 0.00 2hnt H +ATOM 107 N LYS L 10 -1.218 -11.903 6.960 1.00 25.66 2hnt N +ATOM 108 HN LYS L 10 -0.598 -11.415 7.606 1.00 0.00 2hnt H +ATOM 109 CA LYS L 10 -2.589 -12.241 7.416 1.00 26.20 2hnt C +ATOM 110 C LYS L 10 -3.516 -11.081 7.051 1.00 27.06 2hnt C +ATOM 111 O LYS L 10 -4.411 -10.777 7.852 1.00 26.84 2hnt O +ATOM 112 CB LYS L 10 -2.649 -12.286 8.942 1.00 26.23 2hnt C +ATOM 113 CG LYS L 10 -2.096 -13.551 9.576 1.00 26.92 2hnt C +ATOM 114 CD LYS L 10 -2.487 -13.647 11.050 1.00 27.90 2hnt C +ATOM 115 CE LYS L 10 -2.485 -15.071 11.591 1.00 27.85 2hnt C +ATOM 116 NZ LYS L 10 -3.253 -15.202 12.837 1.00 27.90 2hnt N +ATOM 117 HZ1 LYS L 10 -3.252 -16.156 13.199 1.00 0.00 2hnt H +ATOM 118 HZ2 LYS L 10 -4.205 -14.856 12.719 1.00 0.00 2hnt H +ATOM 119 HZ3 LYS L 10 -2.924 -14.542 13.541 1.00 0.00 2hnt H +ATOM 120 N SER L 11 -3.154 -10.421 5.960 1.00 28.30 2hnt N +ATOM 121 HN SER L 11 -2.392 -10.769 5.378 1.00 0.00 2hnt H +ATOM 122 CA SER L 11 -3.866 -9.172 5.592 1.00 29.04 2hnt C +ATOM 123 C SER L 11 -4.331 -8.542 6.916 1.00 29.28 2hnt C +ATOM 124 O SER L 11 -5.540 -8.682 7.166 1.00 29.80 2hnt O +ATOM 125 CB SER L 11 -4.990 -9.322 4.599 1.00 29.76 2hnt C +ATOM 126 OG SER L 11 -4.430 -9.572 3.288 1.00 33.07 2hnt O +ATOM 127 HG SER L 11 -5.138 -9.667 2.662 1.00 0.00 2hnt H +ATOM 128 N LEU L 12 -3.386 -8.006 7.673 1.00 28.93 2hnt N +ATOM 129 HN LEU L 12 -2.425 -8.035 7.332 1.00 0.00 2hnt H +ATOM 130 CA LEU L 12 -3.637 -7.374 8.972 1.00 28.95 2hnt C +ATOM 131 C LEU L 12 -2.975 -6.030 9.263 1.00 28.73 2hnt C +ATOM 132 O LEU L 12 -2.204 -5.476 8.450 1.00 28.47 2hnt O +ATOM 133 CB LEU L 12 -3.491 -8.466 10.050 1.00 28.64 2hnt C +ATOM 134 CG LEU L 12 -4.832 -8.653 10.765 1.00 28.47 2hnt C +ATOM 135 CD1 LEU L 12 -4.850 -9.742 11.807 1.00 28.26 2hnt C +ATOM 136 CD2 LEU L 12 -5.110 -7.277 11.402 1.00 29.35 2hnt C +ATOM 137 N GLU L 13 -3.390 -5.384 10.352 1.00 28.65 2hnt N +ATOM 138 HN GLU L 13 -4.071 -5.822 10.972 1.00 0.00 2hnt H +ATOM 139 CA GLU L 13 -2.874 -4.047 10.665 1.00 29.30 2hnt C +ATOM 140 C GLU L 13 -2.606 -3.719 12.119 1.00 28.66 2hnt C +ATOM 141 O GLU L 13 -3.379 -4.196 12.975 1.00 28.98 2hnt O +ATOM 142 CB GLU L 13 -3.850 -2.944 10.267 1.00 33.71 2hnt C +ATOM 143 CG GLU L 13 -3.566 -2.122 9.003 1.00 38.33 2hnt C +ATOM 144 CD GLU L 13 -4.401 -0.853 9.013 1.00 41.62 2hnt C +ATOM 145 OE1 GLU L 13 -4.200 -0.198 10.071 1.00 42.83 2hnt O +ATOM 146 OE2 GLU L 13 -5.280 -0.650 8.183 1.00 43.24 2hnt O +ATOM 147 N ASP L 14 -1.558 -2.923 12.349 1.00 27.66 2hnt N +ATOM 148 HN ASP L 14 -0.970 -2.559 11.599 1.00 0.00 2hnt H +ATOM 149 CA ASP L 14 -1.314 -2.608 13.782 1.00 26.94 2hnt C +ATOM 150 C ASP L 14 -2.014 -1.299 14.140 1.00 26.64 2hnt C +ATOM 151 O ASP L 14 -2.555 -0.504 13.367 1.00 27.06 2hnt O +ATOM 152 CB ASP L 14 0.074 -2.875 14.290 1.00 24.89 2hnt C +ATOM 153 CG ASP L 14 1.229 -2.301 13.507 1.00 24.73 2hnt C +ATOM 154 OD1 ASP L 14 1.289 -1.054 13.416 1.00 22.84 2hnt O +ATOM 155 OD2 ASP L 14 2.084 -3.076 13.030 1.00 24.85 2hnt O +ATOM 156 N LYS L 14A -2.149 -1.124 15.433 1.00 26.26 2hnt N +ATOM 157 HN LYS L 14A -1.769 -1.855 16.034 1.00 0.00 2hnt H +ATOM 158 CA LYS L 14A -2.785 0.005 16.102 1.00 25.81 2hnt C +ATOM 159 C LYS L 14A -2.275 1.417 15.804 1.00 24.87 2hnt C +ATOM 160 O LYS L 14A -2.952 2.339 16.354 1.00 24.84 2hnt O +ATOM 161 CB LYS L 14A -2.668 -0.317 17.621 1.00 25.79 2hnt C +ATOM 162 CG LYS L 14A -1.421 0.282 18.272 0.01 25.69 2hnt C +ATOM 163 CD LYS L 14A -1.532 0.235 19.790 0.01 25.65 2hnt C +ATOM 164 CE LYS L 14A -0.504 1.110 20.475 0.01 25.63 2hnt C +ATOM 165 NZ LYS L 14A -0.703 1.091 21.947 0.01 25.59 2hnt N +ATOM 166 HZ1 LYS L 14A -0.010 1.681 22.409 1.00 0.00 2hnt H +ATOM 167 HZ2 LYS L 14A -0.700 0.141 22.318 1.00 0.00 2hnt H +ATOM 168 HZ3 LYS L 14A -1.655 1.352 22.204 1.00 0.00 2hnt H +ATOM 169 N THR L 14B -1.172 1.665 15.106 1.00 23.49 2hnt N +ATOM 170 HN THR L 14B -0.660 0.868 14.727 1.00 0.00 2hnt H +ATOM 171 CA THR L 14B -0.647 2.993 14.846 1.00 22.73 2hnt C +ATOM 172 C THR L 14B 0.037 3.084 13.476 1.00 21.80 2hnt C +ATOM 173 O THR L 14B 0.620 4.138 13.148 1.00 21.39 2hnt O +ATOM 174 CB THR L 14B 0.314 3.753 15.855 1.00 23.72 2hnt C +ATOM 175 OG1 THR L 14B 1.409 2.865 16.157 1.00 22.68 2hnt O +ATOM 176 HG1 THR L 14B 1.984 3.320 16.761 1.00 0.00 2hnt H +ATOM 177 CG2 THR L 14B -0.286 4.371 17.135 1.00 24.56 2hnt C +ATOM 178 N GLU L 14C -0.133 2.021 12.737 1.00 21.39 2hnt N +ATOM 179 HN GLU L 14C -0.634 1.209 13.097 1.00 0.00 2hnt H +ATOM 180 CA GLU L 14C 0.417 2.024 11.370 1.00 21.59 2hnt C +ATOM 181 C GLU L 14C -0.425 2.888 10.460 1.00 22.96 2hnt C +ATOM 182 O GLU L 14C 0.141 3.270 9.408 1.00 22.80 2hnt O +ATOM 183 CB GLU L 14C 0.520 0.625 10.896 1.00 20.42 2hnt C +ATOM 184 CG GLU L 14C 0.721 0.113 9.488 1.00 19.84 2hnt C +ATOM 185 CD GLU L 14C -0.142 -1.139 9.342 1.00 19.79 2hnt C +ATOM 186 OE1 GLU L 14C -0.833 -1.573 10.259 1.00 18.10 2hnt O +ATOM 187 OE2 GLU L 14C 0.095 -1.653 8.233 1.00 21.07 2hnt O +ATOM 188 N ARG L 14D -1.685 3.194 10.793 1.00 24.81 2hnt N +ATOM 189 HN ARG L 14D -2.079 2.812 11.653 1.00 0.00 2hnt H +ATOM 190 CA ARG L 14D -2.519 4.072 9.946 1.00 26.32 2hnt C +ATOM 191 C ARG L 14D -1.943 5.508 10.045 1.00 26.18 2hnt C +ATOM 192 O ARG L 14D -1.910 6.150 8.953 1.00 26.91 2hnt O +ATOM 193 CB ARG L 14D -4.031 4.104 10.038 1.00 29.81 2hnt C +ATOM 194 CG ARG L 14D -4.956 3.068 9.452 1.00 32.16 2hnt C +ATOM 195 CD ARG L 14D -6.275 3.563 8.933 0.01 35.27 2hnt C +ATOM 196 NE ARG L 14D -6.064 4.598 7.933 1.00 38.65 2hnt N +ATOM 197 HE ARG L 14D -5.338 4.421 7.239 1.00 0.00 2hnt H +ATOM 198 CZ ARG L 14D -6.723 5.757 7.829 1.00 39.78 2hnt C +ATOM 199 NH1 ARG L 14D -7.824 5.980 8.542 1.00 40.59 2hnt N +ATOM 200 1HH1 ARG L 14D -8.123 5.253 9.193 1.00 0.00 2hnt H +ATOM 201 2HH1 ARG L 14D -8.327 6.864 8.463 1.00 0.00 2hnt H +ATOM 202 NH2 ARG L 14D -6.333 6.706 6.979 0.01 39.70 2hnt N +ATOM 203 1HH2 ARG L 14D -5.489 6.535 6.432 1.00 0.00 2hnt H +ATOM 204 2HH2 ARG L 14D -6.836 7.590 6.900 1.00 0.00 2hnt H +ATOM 205 N GLU L 14E -1.324 5.818 11.143 0.01 25.57 2hnt N +ATOM 206 HN GLU L 14E -1.279 5.105 11.871 1.00 0.00 2hnt H +ATOM 207 CA GLU L 14E -0.685 7.103 11.426 1.00 24.82 2hnt C +ATOM 208 C GLU L 14E 0.497 7.418 10.498 1.00 23.90 2hnt C +ATOM 209 O GLU L 14E 0.761 8.577 10.067 1.00 23.53 2hnt O +ATOM 210 CB GLU L 14E -0.218 7.159 12.861 1.00 26.02 2hnt C +ATOM 211 CG GLU L 14E 0.822 8.116 13.430 1.00 28.43 2hnt C +ATOM 212 CD GLU L 14E 0.772 8.201 14.933 1.00 30.58 2hnt C +ATOM 213 OE1 GLU L 14E 0.411 7.108 15.456 1.00 33.15 2hnt O +ATOM 214 OE2 GLU L 14E 0.855 9.181 15.659 1.00 30.51 2hnt O +ATOM 215 N LEU L 14F 1.236 6.354 10.168 1.00 22.32 2hnt N +ATOM 216 HN LEU L 14F 1.010 5.434 10.547 1.00 0.00 2hnt H +ATOM 217 CA LEU L 14F 2.362 6.517 9.267 1.00 21.04 2hnt C +ATOM 218 C LEU L 14F 1.789 6.832 7.878 1.00 20.90 2hnt C +ATOM 219 O LEU L 14F 2.326 7.767 7.260 1.00 20.49 2hnt O +ATOM 220 CB LEU L 14F 3.352 5.369 9.252 1.00 19.53 2hnt C +ATOM 221 CG LEU L 14F 4.058 4.778 10.465 1.00 18.96 2hnt C +ATOM 222 CD1 LEU L 14F 5.177 3.826 9.999 1.00 16.19 2hnt C +ATOM 223 CD2 LEU L 14F 4.664 5.823 11.398 1.00 17.15 2hnt C +ATOM 224 N LEU L 14G 0.751 6.083 7.504 1.00 20.88 2hnt N +ATOM 225 HN LEU L 14G 0.325 5.457 8.187 1.00 0.00 2hnt H +ATOM 226 CA LEU L 14G 0.197 6.127 6.139 1.00 20.66 2hnt C +ATOM 227 C LEU L 14G -0.590 7.386 5.804 1.00 20.42 2hnt C +ATOM 228 O LEU L 14G -0.266 7.894 4.702 1.00 19.56 2hnt O +ATOM 229 CB LEU L 14G -0.296 4.762 5.675 1.00 20.93 2hnt C +ATOM 230 CG LEU L 14G 0.660 3.860 4.888 1.00 20.37 2hnt C +ATOM 231 CD1 LEU L 14G 1.198 4.548 3.639 1.00 20.42 2hnt C +ATOM 232 CD2 LEU L 14G 1.877 3.442 5.727 1.00 19.95 2hnt C +ATOM 233 N GLU L 14H -1.350 7.878 6.768 1.00 20.51 2hnt N +ATOM 234 HN GLU L 14H -1.458 7.337 7.626 1.00 0.00 2hnt H +ATOM 235 CA GLU L 14H -2.038 9.153 6.663 1.00 21.37 2hnt C +ATOM 236 C GLU L 14H -1.103 10.332 6.470 1.00 22.68 2hnt C +ATOM 237 O GLU L 14H -1.397 11.239 5.682 1.00 23.08 2hnt O +ATOM 238 CB GLU L 14H -2.897 9.539 7.850 1.00 20.41 2hnt C +ATOM 239 CG GLU L 14H -4.297 8.950 7.718 1.00 23.08 2hnt C +ATOM 240 CD GLU L 14H -4.913 8.641 9.043 1.00 25.94 2hnt C +ATOM 241 OE1 GLU L 14H -4.667 9.544 9.889 1.00 27.63 2hnt O +ATOM 242 OE2 GLU L 14H -5.590 7.649 9.307 1.00 27.42 2hnt O +ATOM 243 N SER L 14I 0.053 10.288 7.108 1.00 23.62 2hnt N +ATOM 244 HN SER L 14I 0.240 9.491 7.716 1.00 0.00 2hnt H +ATOM 245 CA SER L 14I 1.088 11.333 6.986 1.00 23.87 2hnt C +ATOM 246 C SER L 14I 1.778 11.431 5.631 1.00 24.57 2hnt C +ATOM 247 O SER L 14I 2.422 12.500 5.430 1.00 24.80 2hnt O +ATOM 248 CB SER L 14I 2.120 11.141 8.108 1.00 20.82 2hnt C +ATOM 249 OG SER L 14I 3.231 10.410 7.650 1.00 19.82 2hnt O +ATOM 250 HG SER L 14I 3.869 10.291 8.344 1.00 0.00 2hnt H +ATOM 251 N TYR L 14J 1.664 10.479 4.711 1.00 25.45 2hnt N +ATOM 252 HN TYR L 14J 1.033 9.692 4.865 1.00 0.00 2hnt H +ATOM 253 CA TYR L 14J 2.452 10.563 3.466 1.00 26.67 2hnt C +ATOM 254 C TYR L 14J 1.609 11.125 2.308 1.00 27.49 2hnt C +ATOM 255 O TYR L 14J 0.490 11.451 2.687 1.00 26.64 2hnt O +ATOM 256 CB TYR L 14J 3.167 9.288 3.032 1.00 26.89 2hnt C +ATOM 257 CG TYR L 14J 3.816 8.446 4.099 1.00 28.99 2hnt C +ATOM 258 CD1 TYR L 14J 4.223 8.958 5.350 1.00 27.92 2hnt C +ATOM 259 CD2 TYR L 14J 4.047 7.075 3.839 1.00 29.32 2hnt C +ATOM 260 CE1 TYR L 14J 4.717 8.127 6.345 1.00 27.23 2hnt C +ATOM 261 CE2 TYR L 14J 4.732 6.292 4.778 1.00 29.44 2hnt C +ATOM 262 CZ TYR L 14J 5.021 6.794 6.052 1.00 28.17 2hnt C +ATOM 263 OH TYR L 14J 5.446 5.897 6.991 1.00 25.99 2hnt O +ATOM 264 HH TYR L 14J 5.642 6.238 7.856 1.00 0.00 2hnt H +ATOM 265 N ILE L 14K 2.187 11.166 1.120 1.00 28.61 2hnt N +ATOM 266 HN ILE L 14K 3.157 10.853 1.082 1.00 0.00 2hnt H +ATOM 267 CA ILE L 14K 1.609 11.602 -0.135 0.01 30.42 2hnt C +ATOM 268 C ILE L 14K 2.046 10.750 -1.319 1.00 32.29 2hnt C +ATOM 269 O ILE L 14K 1.740 11.011 -2.508 1.00 32.93 2hnt O +ATOM 270 CB ILE L 14K 2.031 13.102 -0.388 0.01 29.15 2hnt C +ATOM 271 CG1 ILE L 14K 1.555 13.881 0.854 1.00 27.51 2hnt C +ATOM 272 CG2 ILE L 14K 1.512 13.683 -1.719 0.01 28.99 2hnt C +ATOM 273 CD1 ILE L 14K 1.694 15.424 0.735 0.01 27.94 2hnt C +ATOM 274 N ASP L 14L 2.801 9.702 -1.048 1.00 33.92 2hnt N +ATOM 275 HN ASP L 14L 3.039 9.497 -0.078 1.00 0.00 2hnt H +ATOM 276 CA ASP L 14L 3.316 8.806 -2.132 1.00 34.82 2hnt C +ATOM 277 C ASP L 14L 4.021 9.719 -3.119 1.00 35.65 2hnt C +ATOM 278 O ASP L 14L 4.498 10.796 -2.640 1.00 35.82 2hnt O +ATOM 279 CB ASP L 14L 2.206 7.870 -2.542 1.00 36.13 2hnt C +ATOM 280 CG ASP L 14L 1.212 7.738 -1.386 1.00 39.60 2hnt C +ATOM 281 OD1 ASP L 14L 1.028 8.703 -0.603 1.00 40.73 2hnt O +ATOM 282 OD2 ASP L 14L 0.577 6.672 -1.197 1.00 40.78 2hnt O +TER 283 ASP L 14L +ATOM 283 N ILE C 16 12.615 3.934 25.131 1.00 28.52 2hnt N +ATOM 284 HN1 ILE C 16 13.277 4.421 25.735 1.00 0.00 2hnt H +ATOM 285 HN2 ILE C 16 13.042 3.131 24.670 1.00 0.00 2hnt H +ATOM 286 HN3 ILE C 16 11.903 3.440 25.669 1.00 0.00 2hnt H +ATOM 287 CA ILE C 16 12.023 4.861 24.170 1.00 28.68 2hnt C +ATOM 288 C ILE C 16 11.303 5.940 24.980 1.00 28.94 2hnt C +ATOM 289 O ILE C 16 10.480 5.494 25.793 1.00 29.12 2hnt O +ATOM 290 CB ILE C 16 11.002 4.111 23.239 1.00 28.09 2hnt C +ATOM 291 CG1 ILE C 16 11.778 3.315 22.164 1.00 28.69 2hnt C +ATOM 292 CG2 ILE C 16 9.955 5.038 22.584 1.00 27.70 2hnt C +ATOM 293 CD1 ILE C 16 11.752 3.964 20.756 1.00 29.50 2hnt C +ATOM 294 N VAL C 17 11.592 7.199 24.705 1.00 28.97 2hnt N +ATOM 295 HN VAL C 17 12.283 7.415 23.986 1.00 0.00 2hnt H +ATOM 296 CA VAL C 17 10.924 8.291 25.429 1.00 29.55 2hnt C +ATOM 297 C VAL C 17 9.539 8.488 24.756 1.00 30.00 2hnt C +ATOM 298 O VAL C 17 9.368 8.530 23.531 1.00 29.58 2hnt O +ATOM 299 CB VAL C 17 11.721 9.584 25.644 1.00 29.36 2hnt C +ATOM 300 CG1 VAL C 17 11.136 10.400 26.791 1.00 28.73 2hnt C +ATOM 301 CG2 VAL C 17 13.227 9.492 25.845 1.00 29.18 2hnt C +ATOM 302 N GLU C 18 8.565 8.453 25.638 1.00 30.53 2hnt N +ATOM 303 HN GLU C 18 8.910 8.311 26.587 1.00 0.00 2hnt H +ATOM 304 CA GLU C 18 7.137 8.566 25.592 1.00 30.78 2hnt C +ATOM 305 C GLU C 18 6.340 7.744 24.583 1.00 30.56 2hnt C +ATOM 306 O GLU C 18 5.288 8.245 24.114 1.00 30.52 2hnt O +ATOM 307 CB GLU C 18 6.679 10.019 25.408 1.00 32.38 2hnt C +ATOM 308 CG GLU C 18 6.346 10.839 26.644 1.00 33.64 2hnt C +ATOM 309 CD GLU C 18 5.021 10.518 27.278 1.00 34.83 2hnt C +ATOM 310 OE1 GLU C 18 4.272 9.636 26.867 1.00 35.53 2hnt O +ATOM 311 OE2 GLU C 18 4.858 11.237 28.295 1.00 35.41 2hnt O +ATOM 312 N GLY C 19 6.746 6.503 24.383 1.00 30.10 2hnt N +ATOM 313 HN GLY C 19 7.546 6.163 24.916 1.00 0.00 2hnt H +ATOM 314 CA GLY C 19 6.101 5.588 23.429 1.00 29.34 2hnt C +ATOM 315 C GLY C 19 5.111 4.645 24.107 1.00 28.63 2hnt C +ATOM 316 O GLY C 19 4.563 4.946 25.175 1.00 28.11 2hnt O +ATOM 317 N SER C 20 4.857 3.549 23.419 1.00 28.51 2hnt N +ATOM 318 HN SER C 20 5.295 3.449 22.503 1.00 0.00 2hnt H +ATOM 319 CA SER C 20 3.983 2.459 23.886 1.00 28.57 2hnt C +ATOM 320 C SER C 20 4.615 1.120 23.475 1.00 28.92 2hnt C +ATOM 321 O SER C 20 5.515 1.065 22.623 1.00 29.18 2hnt O +ATOM 322 CB SER C 20 2.564 2.567 23.387 1.00 27.23 2hnt C +ATOM 323 OG SER C 20 2.554 2.362 21.981 1.00 25.70 2hnt O +ATOM 324 HG SER C 20 1.660 2.430 21.667 1.00 0.00 2hnt H +ATOM 325 N ASP C 21 4.166 0.080 24.121 1.00 29.52 2hnt N +ATOM 326 HN ASP C 21 3.426 0.272 24.796 1.00 0.00 2hnt H +ATOM 327 CA ASP C 21 4.570 -1.322 24.018 1.00 29.85 2hnt C +ATOM 328 C ASP C 21 4.061 -1.804 22.653 1.00 29.26 2hnt C +ATOM 329 O ASP C 21 2.892 -1.553 22.391 1.00 28.78 2hnt O +ATOM 330 CB ASP C 21 3.982 -2.201 25.124 1.00 33.13 2hnt C +ATOM 331 CG ASP C 21 3.497 -1.443 26.345 1.00 36.57 2hnt C +ATOM 332 OD1 ASP C 21 2.545 -0.604 26.334 1.00 38.42 2hnt O +ATOM 333 OD2 ASP C 21 4.147 -1.702 27.385 1.00 36.89 2hnt O +ATOM 334 N ALA C 22 4.942 -2.464 21.938 1.00 29.24 2hnt N +ATOM 335 HN ALA C 22 5.878 -2.628 22.310 1.00 0.00 2hnt H +ATOM 336 CA ALA C 22 4.584 -2.971 20.597 1.00 29.51 2hnt C +ATOM 337 C ALA C 22 3.534 -4.067 20.769 1.00 29.73 2hnt C +ATOM 338 O ALA C 22 3.070 -4.339 21.892 1.00 30.02 2hnt O +ATOM 339 CB ALA C 22 5.869 -3.491 19.947 1.00 28.41 2hnt C +ATOM 340 N GLU C 23 3.210 -4.701 19.676 1.00 29.67 2hnt N +ATOM 341 HN GLU C 23 3.584 -4.346 18.796 1.00 0.00 2hnt H +ATOM 342 CA GLU C 23 2.352 -5.882 19.618 1.00 29.91 2hnt C +ATOM 343 C GLU C 23 3.250 -6.959 18.915 1.00 29.80 2hnt C +ATOM 344 O GLU C 23 4.034 -6.676 17.958 1.00 29.21 2hnt O +ATOM 345 CB GLU C 23 1.089 -5.784 18.814 1.00 31.52 2hnt C +ATOM 346 CG GLU C 23 0.174 -4.570 18.815 1.00 33.81 2hnt C +ATOM 347 CD GLU C 23 -0.592 -4.436 17.509 1.00 34.32 2hnt C +ATOM 348 OE1 GLU C 23 -0.924 -5.458 16.927 1.00 34.52 2hnt O +ATOM 349 OE2 GLU C 23 -0.695 -3.261 17.080 1.00 34.37 2hnt O +ATOM 350 N ILE C 24 3.023 -8.171 19.419 1.00 29.08 2hnt N +ATOM 351 HN ILE C 24 2.310 -8.268 20.142 1.00 0.00 2hnt H +ATOM 352 CA ILE C 24 3.743 -9.369 18.989 1.00 28.44 2hnt C +ATOM 353 C ILE C 24 3.795 -9.471 17.480 1.00 28.31 2hnt C +ATOM 354 O ILE C 24 2.712 -9.542 16.847 1.00 29.34 2hnt O +ATOM 355 CB ILE C 24 3.011 -10.662 19.515 1.00 28.64 2hnt C +ATOM 356 CG1 ILE C 24 2.593 -10.635 20.997 1.00 28.54 2hnt C +ATOM 357 CG2 ILE C 24 3.862 -11.936 19.222 1.00 29.10 2hnt C +ATOM 358 CD1 ILE C 24 1.430 -11.647 21.242 1.00 28.65 2hnt C +ATOM 359 N GLY C 25 4.950 -9.572 16.889 1.00 28.07 2hnt N +ATOM 360 HN GLY C 25 5.805 -9.527 17.443 1.00 0.00 2hnt H +ATOM 361 CA GLY C 25 5.036 -9.751 15.421 1.00 27.77 2hnt C +ATOM 362 C GLY C 25 5.422 -8.465 14.708 1.00 27.76 2hnt C +ATOM 363 O GLY C 25 6.162 -8.556 13.704 1.00 27.77 2hnt O +ATOM 364 N MET C 26 5.021 -7.350 15.289 1.00 27.35 2hnt N +ATOM 365 HN MET C 26 4.529 -7.454 16.176 1.00 0.00 2hnt H +ATOM 366 CA MET C 26 5.201 -5.999 14.810 1.00 27.50 2hnt C +ATOM 367 C MET C 26 6.530 -5.524 14.232 1.00 27.54 2hnt C +ATOM 368 O MET C 26 6.655 -4.754 13.267 1.00 26.80 2hnt O +ATOM 369 CB MET C 26 4.858 -5.074 15.999 1.00 27.85 2hnt C +ATOM 370 CG MET C 26 4.854 -3.646 15.477 1.00 28.28 2hnt C +ATOM 371 SD MET C 26 4.041 -2.658 16.815 1.00 29.33 2hnt S +ATOM 372 CE MET C 26 2.818 -3.885 17.303 1.00 30.44 2hnt C +ATOM 373 N SER C 27 7.564 -5.952 14.932 1.00 28.09 2hnt N +ATOM 374 HN SER C 27 7.388 -6.601 15.699 1.00 0.00 2hnt H +ATOM 375 CA SER C 27 8.953 -5.550 14.673 1.00 28.37 2hnt C +ATOM 376 C SER C 27 9.866 -6.763 14.671 1.00 28.12 2hnt C +ATOM 377 O SER C 27 10.557 -6.976 15.680 1.00 28.25 2hnt O +ATOM 378 CB SER C 27 9.364 -4.574 15.797 1.00 28.24 2hnt C +ATOM 379 OG SER C 27 10.277 -3.707 15.134 1.00 30.48 2hnt O +ATOM 380 HG SER C 27 10.530 -3.107 15.825 1.00 0.00 2hnt H +ATOM 381 N PRO C 28 9.763 -7.494 13.566 1.00 27.89 2hnt N +ATOM 382 CA PRO C 28 10.456 -8.782 13.418 1.00 27.29 2hnt C +ATOM 383 C PRO C 28 11.924 -8.698 13.045 1.00 26.73 2hnt C +ATOM 384 O PRO C 28 12.680 -9.698 13.065 1.00 26.61 2hnt O +ATOM 385 CB PRO C 28 9.646 -9.504 12.340 1.00 27.49 2hnt C +ATOM 386 CG PRO C 28 8.638 -8.549 11.765 1.00 27.30 2hnt C +ATOM 387 CD PRO C 28 8.734 -7.250 12.527 1.00 27.52 2hnt C +ATOM 388 N TRP C 29 12.362 -7.524 12.648 1.00 26.47 2hnt N +ATOM 389 HN TRP C 29 11.706 -6.745 12.593 1.00 0.00 2hnt H +ATOM 390 CA TRP C 29 13.772 -7.298 12.279 1.00 26.19 2hnt C +ATOM 391 C TRP C 29 14.541 -6.902 13.543 1.00 25.53 2hnt C +ATOM 392 O TRP C 29 15.778 -6.870 13.519 1.00 25.41 2hnt O +ATOM 393 CB TRP C 29 13.891 -6.249 11.170 1.00 29.63 2hnt C +ATOM 394 CG TRP C 29 12.773 -5.262 11.357 1.00 32.41 2hnt C +ATOM 395 CD1 TRP C 29 12.646 -4.270 12.294 1.00 32.76 2hnt C +ATOM 396 CD2 TRP C 29 11.491 -5.411 10.736 1.00 33.79 2hnt C +ATOM 397 NE1 TRP C 29 11.380 -3.751 12.263 1.00 33.71 2hnt N +ATOM 398 HE1 TRP C 29 11.018 -3.025 12.882 1.00 0.00 2hnt H +ATOM 399 CE2 TRP C 29 10.677 -4.373 11.256 1.00 34.53 2hnt C +ATOM 400 CE3 TRP C 29 10.995 -6.269 9.753 1.00 34.51 2hnt C +ATOM 401 CZ2 TRP C 29 9.380 -4.163 10.776 1.00 34.18 2hnt C +ATOM 402 CZ3 TRP C 29 9.688 -6.076 9.309 1.00 34.11 2hnt C +ATOM 403 CH2 TRP C 29 8.906 -5.052 9.828 1.00 33.63 2hnt C +ATOM 404 N GLN C 30 13.786 -6.694 14.592 1.00 24.99 2hnt N +ATOM 405 HN GLN C 30 12.779 -6.811 14.480 1.00 0.00 2hnt H +ATOM 406 CA GLN C 30 14.278 -6.308 15.907 1.00 25.38 2hnt C +ATOM 407 C GLN C 30 15.235 -7.354 16.494 1.00 26.12 2hnt C +ATOM 408 O GLN C 30 15.013 -8.447 17.050 1.00 26.25 2hnt O +ATOM 409 CB GLN C 30 13.136 -5.931 16.816 1.00 25.87 2hnt C +ATOM 410 CG GLN C 30 13.390 -5.055 18.012 1.00 28.37 2hnt C +ATOM 411 CD GLN C 30 13.856 -3.643 17.736 1.00 29.63 2hnt C +ATOM 412 OE1 GLN C 30 13.814 -3.097 16.624 1.00 28.93 2hnt O +ATOM 413 NE2 GLN C 30 14.397 -3.067 18.831 1.00 29.28 2hnt N +ATOM 414 1HE2 GLN C 30 14.432 -3.516 19.746 1.00 0.00 2hnt H +ATOM 415 2HE2 GLN C 30 14.711 -2.115 18.645 1.00 0.00 2hnt H +ATOM 416 N VAL C 31 16.477 -6.882 16.498 1.00 26.16 2hnt N +ATOM 417 HN VAL C 31 16.578 -5.949 16.098 1.00 0.00 2hnt H +ATOM 418 CA VAL C 31 17.715 -7.473 16.977 1.00 25.39 2hnt C +ATOM 419 C VAL C 31 18.290 -6.608 18.105 1.00 25.69 2hnt C +ATOM 420 O VAL C 31 18.278 -5.353 18.012 1.00 26.05 2hnt O +ATOM 421 CB VAL C 31 18.542 -7.599 15.696 1.00 24.35 2hnt C +ATOM 422 CG1 VAL C 31 19.982 -7.983 15.954 1.00 25.43 2hnt C +ATOM 423 CG2 VAL C 31 17.811 -8.546 14.746 1.00 23.78 2hnt C +ATOM 424 N MET C 32 18.693 -7.304 19.174 1.00 24.86 2hnt N +ATOM 425 HN MET C 32 18.562 -8.314 19.119 1.00 0.00 2hnt H +ATOM 426 CA MET C 32 19.295 -6.811 20.407 1.00 23.53 2hnt C +ATOM 427 C MET C 32 20.803 -7.079 20.558 1.00 22.41 2hnt C +ATOM 428 O MET C 32 21.104 -8.260 20.727 1.00 21.88 2hnt O +ATOM 429 CB MET C 32 18.580 -7.475 21.593 1.00 23.93 2hnt C +ATOM 430 CG MET C 32 17.218 -7.021 21.971 1.00 24.47 2hnt C +ATOM 431 SD MET C 32 16.328 -8.053 23.228 1.00 23.89 2hnt S +ATOM 432 CE MET C 32 16.641 -6.971 24.669 1.00 22.47 2hnt C +ATOM 433 N LEU C 33 21.736 -6.151 20.434 1.00 21.75 2hnt N +ATOM 434 HN LEU C 33 21.449 -5.224 20.118 1.00 0.00 2hnt H +ATOM 435 CA LEU C 33 23.164 -6.371 20.723 1.00 21.42 2hnt C +ATOM 436 C LEU C 33 23.297 -6.485 22.263 1.00 21.86 2hnt C +ATOM 437 O LEU C 33 22.897 -5.593 23.041 1.00 21.32 2hnt O +ATOM 438 CB LEU C 33 24.030 -5.163 20.362 1.00 19.46 2hnt C +ATOM 439 CG LEU C 33 25.192 -5.336 19.411 1.00 19.89 2hnt C +ATOM 440 CD1 LEU C 33 26.030 -4.068 19.276 1.00 19.22 2hnt C +ATOM 441 CD2 LEU C 33 26.051 -6.532 19.792 1.00 19.21 2hnt C +ATOM 442 N PHE C 34 23.908 -7.577 22.682 1.00 22.62 2hnt N +ATOM 443 HN PHE C 34 24.229 -8.226 21.964 1.00 0.00 2hnt H +ATOM 444 CA PHE C 34 24.175 -7.956 24.087 1.00 22.32 2hnt C +ATOM 445 C PHE C 34 25.683 -8.203 24.242 1.00 23.71 2hnt C +ATOM 446 O PHE C 34 26.443 -8.131 23.266 1.00 23.91 2hnt O +ATOM 447 CB PHE C 34 23.374 -9.128 24.527 1.00 17.16 2hnt C +ATOM 448 CG PHE C 34 22.046 -8.903 25.230 1.00 16.28 2hnt C +ATOM 449 CD1 PHE C 34 22.013 -8.761 26.619 1.00 15.30 2hnt C +ATOM 450 CD2 PHE C 34 20.863 -8.893 24.487 1.00 14.53 2hnt C +ATOM 451 CE1 PHE C 34 20.785 -8.618 27.273 1.00 14.40 2hnt C +ATOM 452 CE2 PHE C 34 19.636 -8.745 25.138 1.00 13.86 2hnt C +ATOM 453 CZ PHE C 34 19.596 -8.612 26.532 1.00 13.95 2hnt C +ATOM 454 N ARG C 35 26.109 -8.492 25.465 1.00 25.56 2hnt N +ATOM 455 HN ARG C 35 25.431 -8.612 26.218 1.00 0.00 2hnt H +ATOM 456 CA ARG C 35 27.550 -8.643 25.752 1.00 26.94 2hnt C +ATOM 457 C ARG C 35 28.007 -10.097 25.965 1.00 27.41 2hnt C +ATOM 458 O ARG C 35 29.011 -10.537 25.391 1.00 27.52 2hnt O +ATOM 459 CB ARG C 35 27.951 -7.878 27.009 1.00 29.73 2hnt C +ATOM 460 CG ARG C 35 29.292 -8.364 27.562 1.00 33.03 2hnt C +ATOM 461 CD ARG C 35 29.764 -7.590 28.789 1.00 33.62 2hnt C +ATOM 462 NE ARG C 35 30.774 -6.586 28.451 1.00 35.99 2hnt N +ATOM 463 HE ARG C 35 31.406 -6.790 27.677 1.00 0.00 2hnt H +ATOM 464 CZ ARG C 35 30.926 -5.421 29.086 1.00 36.98 2hnt C +ATOM 465 NH1 ARG C 35 30.148 -5.091 30.129 1.00 36.44 2hnt N +ATOM 466 1HH1 ARG C 35 30.264 -4.201 30.614 1.00 0.00 2hnt H +ATOM 467 2HH1 ARG C 35 29.458 -5.791 30.400 1.00 0.00 2hnt H +ATOM 468 NH2 ARG C 35 31.831 -4.503 28.731 1.00 37.80 2hnt N +ATOM 469 1HH2 ARG C 35 31.947 -3.613 29.216 1.00 0.00 2hnt H +ATOM 470 2HH2 ARG C 35 32.422 -4.754 27.938 1.00 0.00 2hnt H +ATOM 471 N LYS C 36 27.294 -10.834 26.797 1.00 28.07 2hnt N +ATOM 472 HN LYS C 36 26.465 -10.434 27.235 1.00 0.00 2hnt H +ATOM 473 CA LYS C 36 27.676 -12.227 27.104 1.00 28.75 2hnt C +ATOM 474 C LYS C 36 29.010 -12.263 27.835 1.00 29.15 2hnt C +ATOM 475 O LYS C 36 29.982 -12.851 27.359 1.00 30.14 2hnt O +ATOM 476 CB LYS C 36 27.928 -13.029 25.802 1.00 30.16 2hnt C +ATOM 477 CG LYS C 36 29.054 -14.088 25.929 1.00 31.05 2hnt C +ATOM 478 CD LYS C 36 30.098 -14.026 24.794 1.00 30.99 2hnt C +ATOM 479 CE LYS C 36 30.686 -15.399 24.420 1.00 30.37 2hnt C +ATOM 480 NZ LYS C 36 31.793 -15.314 23.450 1.00 28.52 2hnt N +ATOM 481 HZ1 LYS C 36 32.183 -16.224 23.202 1.00 0.00 2hnt H +ATOM 482 HZ2 LYS C 36 32.523 -14.687 23.787 1.00 0.00 2hnt H +ATOM 483 HZ3 LYS C 36 31.505 -14.803 22.615 1.00 0.00 2hnt H +ATOM 484 N SER C 36A 29.166 -11.575 28.959 1.00 28.42 2hnt N +ATOM 485 HN SER C 36A 28.425 -10.984 29.337 1.00 0.00 2hnt H +ATOM 486 CA SER C 36A 30.461 -11.712 29.625 1.00 27.50 2hnt C +ATOM 487 C SER C 36A 30.704 -10.898 30.913 1.00 26.43 2hnt C +ATOM 488 O SER C 36A 31.781 -10.317 31.090 1.00 26.68 2hnt O +ATOM 489 CB SER C 36A 31.571 -11.318 28.659 1.00 28.71 2hnt C +ATOM 490 OG SER C 36A 32.820 -11.795 29.130 1.00 29.64 2hnt O +ATOM 491 HG SER C 36A 33.512 -11.549 28.528 1.00 0.00 2hnt H +ATOM 492 N PRO C 37 29.856 -10.686 31.949 1.00 25.63 2hnt N +ATOM 493 CA PRO C 37 28.480 -11.163 32.061 1.00 24.83 2hnt C +ATOM 494 C PRO C 37 27.581 -10.491 31.045 1.00 23.90 2hnt C +ATOM 495 O PRO C 37 28.094 -9.767 30.141 1.00 23.46 2hnt O +ATOM 496 CB PRO C 37 28.039 -10.761 33.449 1.00 25.05 2hnt C +ATOM 497 CG PRO C 37 29.179 -10.002 34.096 1.00 25.08 2hnt C +ATOM 498 CD PRO C 37 30.308 -9.927 33.125 1.00 25.24 2hnt C +ATOM 499 N GLN C 38 26.298 -10.763 31.217 1.00 23.00 2hnt N +ATOM 500 HN GLN C 38 26.042 -11.351 32.010 1.00 0.00 2hnt H +ATOM 501 CA GLN C 38 25.207 -10.276 30.343 1.00 22.74 2hnt C +ATOM 502 C GLN C 38 24.787 -8.815 30.637 1.00 22.48 2hnt C +ATOM 503 O GLN C 38 24.481 -8.448 31.785 1.00 22.13 2hnt O +ATOM 504 CB GLN C 38 23.987 -11.162 30.561 1.00 23.01 2hnt C +ATOM 505 CG GLN C 38 22.769 -10.732 29.757 1.00 20.03 2hnt C +ATOM 506 CD GLN C 38 21.467 -11.177 30.413 1.00 19.90 2hnt C +ATOM 507 OE1 GLN C 38 20.574 -11.676 29.731 1.00 20.74 2hnt O +ATOM 508 NE2 GLN C 38 21.312 -11.027 31.715 1.00 18.15 2hnt N +ATOM 509 1HE2 GLN C 38 22.053 -10.613 32.281 1.00 0.00 2hnt H +ATOM 510 2HE2 GLN C 38 20.441 -11.325 32.154 1.00 0.00 2hnt H +ATOM 511 N GLU C 39 24.762 -8.036 29.552 1.00 22.51 2hnt N +ATOM 512 HN GLU C 39 25.028 -8.449 28.658 1.00 0.00 2hnt H +ATOM 513 CA GLU C 39 24.371 -6.609 29.572 1.00 22.23 2hnt C +ATOM 514 C GLU C 39 24.008 -6.110 28.158 1.00 21.17 2hnt C +ATOM 515 O GLU C 39 24.868 -6.020 27.272 1.00 21.04 2hnt O +ATOM 516 CB GLU C 39 25.534 -5.751 30.079 1.00 24.66 2hnt C +ATOM 517 CG GLU C 39 25.167 -4.274 30.245 1.00 27.40 2hnt C +ATOM 518 CD GLU C 39 26.324 -3.340 29.901 1.00 30.17 2hnt C +ATOM 519 OE1 GLU C 39 27.446 -3.838 29.510 1.00 30.98 2hnt O +ATOM 520 OE2 GLU C 39 26.174 -2.063 30.003 1.00 31.35 2hnt O +ATOM 521 N LEU C 40 22.729 -5.800 27.987 1.00 20.00 2hnt N +ATOM 522 HN LEU C 40 22.087 -5.953 28.764 1.00 0.00 2hnt H +ATOM 523 CA LEU C 40 22.185 -5.243 26.725 1.00 18.92 2hnt C +ATOM 524 C LEU C 40 22.879 -3.898 26.469 1.00 17.09 2hnt C +ATOM 525 O LEU C 40 22.550 -3.077 27.302 1.00 16.51 2hnt O +ATOM 526 CB LEU C 40 20.670 -5.009 26.910 1.00 20.51 2hnt C +ATOM 527 CG LEU C 40 19.868 -4.771 25.619 1.00 20.09 2hnt C +ATOM 528 CD1 LEU C 40 18.538 -4.051 25.879 1.00 19.17 2hnt C +ATOM 529 CD2 LEU C 40 20.594 -3.913 24.582 1.00 19.16 2hnt C +ATOM 530 N LEU C 41 23.518 -3.698 25.368 1.00 16.50 2hnt N +ATOM 531 HN LEU C 41 23.565 -4.477 24.711 1.00 0.00 2hnt H +ATOM 532 CA LEU C 41 24.168 -2.482 24.982 1.00 16.77 2hnt C +ATOM 533 C LEU C 41 23.450 -1.541 23.982 1.00 17.29 2hnt C +ATOM 534 O LEU C 41 23.765 -0.317 23.972 1.00 18.32 2hnt O +ATOM 535 CB LEU C 41 25.403 -2.883 24.124 1.00 15.92 2hnt C +ATOM 536 CG LEU C 41 26.315 -3.886 24.784 1.00 15.04 2hnt C +ATOM 537 CD1 LEU C 41 27.575 -3.877 23.943 1.00 14.43 2hnt C +ATOM 538 CD2 LEU C 41 26.410 -3.356 26.215 1.00 15.94 2hnt C +ATOM 539 N CYS C 42 22.988 -2.168 22.907 1.00 15.96 2hnt N +ATOM 540 HN CYS C 42 23.061 -3.185 22.871 1.00 0.00 2hnt H +ATOM 541 CA CYS C 42 22.384 -1.480 21.778 1.00 14.60 2hnt C +ATOM 542 C CYS C 42 21.218 -2.289 21.214 1.00 14.33 2hnt C +ATOM 543 O CYS C 42 20.687 -3.192 21.893 1.00 14.69 2hnt O +ATOM 544 CB CYS C 42 23.392 -1.222 20.665 1.00 12.55 2hnt C +ATOM 545 SG CYS C 42 24.128 0.410 20.764 1.00 11.77 2hnt S +ATOM 546 N GLY C 43 20.845 -1.833 20.025 1.00 13.29 2hnt N +ATOM 547 HN GLY C 43 21.362 -1.062 19.603 1.00 0.00 2hnt H +ATOM 548 CA GLY C 43 19.693 -2.418 19.294 1.00 11.91 2hnt C +ATOM 549 C GLY C 43 20.290 -2.613 17.917 1.00 11.52 2hnt C +ATOM 550 O GLY C 43 21.508 -2.389 17.785 1.00 11.27 2hnt O +ATOM 551 N ALA C 44 19.453 -3.119 17.035 1.00 11.56 2hnt N +ATOM 552 HN ALA C 44 18.491 -3.331 17.299 1.00 0.00 2hnt H +ATOM 553 CA ALA C 44 19.928 -3.378 15.646 1.00 10.85 2hnt C +ATOM 554 C ALA C 44 18.681 -3.962 14.949 1.00 10.44 2hnt C +ATOM 555 O ALA C 44 17.628 -3.989 15.618 1.00 10.00 2hnt O +ATOM 556 CB ALA C 44 21.099 -4.369 15.633 1.00 10.26 2hnt C +ATOM 557 N SER C 45 18.981 -4.353 13.700 1.00 10.27 2hnt N +ATOM 558 HN SER C 45 19.917 -4.180 13.334 1.00 0.00 2hnt H +ATOM 559 CA SER C 45 17.990 -5.024 12.851 1.00 10.00 2hnt C +ATOM 560 C SER C 45 18.619 -6.087 11.912 1.00 10.00 2hnt C +ATOM 561 O SER C 45 19.674 -5.927 11.270 1.00 10.00 2hnt O +ATOM 562 CB SER C 45 17.170 -4.006 12.028 1.00 10.00 2hnt C +ATOM 563 OG SER C 45 17.919 -3.658 10.855 1.00 10.00 2hnt O +ATOM 564 HG SER C 45 17.415 -3.032 10.349 1.00 0.00 2hnt H +ATOM 565 N LEU C 46 17.730 -7.046 11.630 1.00 10.30 2hnt N +ATOM 566 HN LEU C 46 16.834 -6.996 12.114 1.00 0.00 2hnt H +ATOM 567 CA LEU C 46 17.913 -8.163 10.694 1.00 11.63 2hnt C +ATOM 568 C LEU C 46 17.606 -7.660 9.285 1.00 12.21 2hnt C +ATOM 569 O LEU C 46 16.425 -7.302 9.027 1.00 12.10 2hnt O +ATOM 570 CB LEU C 46 16.943 -9.269 11.176 1.00 14.80 2hnt C +ATOM 571 CG LEU C 46 17.292 -10.730 11.015 1.00 16.25 2hnt C +ATOM 572 CD1 LEU C 46 16.801 -11.395 9.743 1.00 16.36 2hnt C +ATOM 573 CD2 LEU C 46 18.835 -10.830 10.959 1.00 17.47 2hnt C +ATOM 574 N ILE C 47 18.620 -7.581 8.438 1.00 12.91 2hnt N +ATOM 575 HN ILE C 47 19.549 -7.876 8.739 1.00 0.00 2hnt H +ATOM 576 CA ILE C 47 18.428 -7.068 7.053 1.00 13.92 2hnt C +ATOM 577 C ILE C 47 18.418 -8.299 6.124 1.00 15.26 2hnt C +ATOM 578 O ILE C 47 18.407 -8.161 4.892 1.00 15.39 2hnt O +ATOM 579 CB ILE C 47 19.482 -6.015 6.533 1.00 12.17 2hnt C +ATOM 580 CG1 ILE C 47 20.921 -6.592 6.366 1.00 12.28 2hnt C +ATOM 581 CG2 ILE C 47 19.707 -4.745 7.396 1.00 11.17 2hnt C +ATOM 582 CD1 ILE C 47 21.814 -5.683 5.467 1.00 10.43 2hnt C +ATOM 583 N SER C 48 18.727 -9.430 6.747 1.00 16.36 2hnt N +ATOM 584 HN SER C 48 18.863 -9.368 7.756 1.00 0.00 2hnt H +ATOM 585 CA SER C 48 18.894 -10.755 6.151 1.00 17.11 2hnt C +ATOM 586 C SER C 48 18.980 -11.877 7.175 1.00 18.13 2hnt C +ATOM 587 O SER C 48 18.677 -11.737 8.388 1.00 17.89 2hnt O +ATOM 588 CB SER C 48 20.083 -10.629 5.212 1.00 16.92 2hnt C +ATOM 589 OG SER C 48 20.837 -11.825 5.220 1.00 19.71 2hnt O +ATOM 590 HG SER C 48 21.580 -11.746 4.633 1.00 0.00 2hnt H +ATOM 591 N ASP C 49 19.284 -13.081 6.711 1.00 19.62 2hnt N +ATOM 592 HN ASP C 49 19.458 -13.204 5.714 1.00 0.00 2hnt H +ATOM 593 CA ASP C 49 19.376 -14.256 7.620 1.00 21.22 2hnt C +ATOM 594 C ASP C 49 20.799 -14.356 8.185 1.00 21.87 2hnt C +ATOM 595 O ASP C 49 21.051 -14.944 9.243 1.00 21.63 2hnt O +ATOM 596 CB ASP C 49 18.859 -15.553 7.027 1.00 22.37 2hnt C +ATOM 597 CG ASP C 49 19.601 -16.036 5.807 1.00 23.15 2hnt C +ATOM 598 OD1 ASP C 49 20.062 -15.219 4.995 1.00 24.21 2hnt O +ATOM 599 OD2 ASP C 49 19.662 -17.236 5.492 1.00 26.03 2hnt O +ATOM 600 N ARG C 50 21.689 -13.682 7.471 1.00 22.37 2hnt N +ATOM 601 HN ARG C 50 21.389 -13.198 6.625 1.00 0.00 2hnt H +ATOM 602 CA ARG C 50 23.102 -13.619 7.876 1.00 22.70 2hnt C +ATOM 603 C ARG C 50 23.644 -12.205 7.872 1.00 22.18 2hnt C +ATOM 604 O ARG C 50 24.812 -12.004 7.483 1.00 22.73 2hnt O +ATOM 605 CB ARG C 50 23.946 -14.531 6.969 1.00 25.25 2hnt C +ATOM 606 CG ARG C 50 24.168 -15.862 7.711 1.00 28.48 2hnt C +ATOM 607 CD ARG C 50 25.574 -16.031 8.151 1.00 30.27 2hnt C +ATOM 608 NE ARG C 50 26.462 -16.744 7.205 1.00 30.97 2hnt N +ATOM 609 HE ARG C 50 26.525 -16.472 6.224 1.00 0.00 2hnt H +ATOM 610 CZ ARG C 50 27.185 -17.772 7.701 1.00 31.76 2hnt C +ATOM 611 NH1 ARG C 50 27.033 -18.152 8.980 1.00 31.44 2hnt N +ATOM 612 1HH1 ARG C 50 26.272 -17.743 9.522 1.00 0.00 2hnt H +ATOM 613 2HH1 ARG C 50 27.579 -18.928 9.354 1.00 0.00 2hnt H +ATOM 614 NH2 ARG C 50 28.180 -18.306 6.993 1.00 32.29 2hnt N +ATOM 615 1HH2 ARG C 50 28.295 -18.017 6.022 1.00 0.00 2hnt H +ATOM 616 2HH2 ARG C 50 28.726 -19.082 7.367 1.00 0.00 2hnt H +ATOM 617 N TRP C 51 22.826 -11.231 8.254 1.00 21.00 2hnt N +ATOM 618 HN TRP C 51 21.871 -11.452 8.537 1.00 0.00 2hnt H +ATOM 619 CA TRP C 51 23.292 -9.830 8.271 1.00 19.30 2hnt C +ATOM 620 C TRP C 51 22.557 -9.040 9.327 1.00 18.54 2hnt C +ATOM 621 O TRP C 51 21.322 -9.233 9.385 1.00 19.44 2hnt O +ATOM 622 CB TRP C 51 23.113 -9.217 6.883 1.00 18.58 2hnt C +ATOM 623 CG TRP C 51 24.278 -9.692 6.082 1.00 18.38 2hnt C +ATOM 624 CD1 TRP C 51 24.288 -10.642 5.116 1.00 18.65 2hnt C +ATOM 625 CD2 TRP C 51 25.647 -9.376 6.362 1.00 18.75 2hnt C +ATOM 626 NE1 TRP C 51 25.577 -10.837 4.668 1.00 19.33 2hnt N +ATOM 627 HE1 TRP C 51 25.848 -11.429 3.883 1.00 0.00 2hnt H +ATOM 628 CE2 TRP C 51 26.433 -10.109 5.445 1.00 19.09 2hnt C +ATOM 629 CE3 TRP C 51 26.285 -8.527 7.262 1.00 19.23 2hnt C +ATOM 630 CZ2 TRP C 51 27.807 -9.951 5.359 1.00 18.51 2hnt C +ATOM 631 CZ3 TRP C 51 27.657 -8.415 7.219 1.00 18.64 2hnt C +ATOM 632 CH2 TRP C 51 28.411 -9.114 6.275 1.00 17.89 2hnt C +ATOM 633 N VAL C 52 23.311 -8.279 10.089 1.00 16.84 2hnt N +ATOM 634 HN VAL C 52 24.326 -8.294 9.989 1.00 0.00 2hnt H +ATOM 635 CA VAL C 52 22.665 -7.394 11.101 1.00 15.41 2hnt C +ATOM 636 C VAL C 52 23.149 -5.978 10.819 1.00 14.55 2hnt C +ATOM 637 O VAL C 52 24.151 -5.772 10.091 1.00 14.61 2hnt O +ATOM 638 CB VAL C 52 22.665 -8.079 12.465 1.00 15.37 2hnt C +ATOM 639 CG1 VAL C 52 22.042 -7.254 13.612 1.00 13.17 2hnt C +ATOM 640 CG2 VAL C 52 22.015 -9.486 12.359 1.00 11.51 2hnt C +ATOM 641 N LEU C 53 22.273 -4.999 10.948 1.00 13.64 2hnt N +ATOM 642 HN LEU C 53 21.328 -5.250 11.240 1.00 0.00 2hnt H +ATOM 643 CA LEU C 53 22.552 -3.569 10.703 1.00 12.24 2hnt C +ATOM 644 C LEU C 53 22.406 -2.915 12.100 1.00 11.23 2hnt C +ATOM 645 O LEU C 53 21.461 -3.206 12.875 1.00 10.00 2hnt O +ATOM 646 CB LEU C 53 21.681 -2.946 9.643 1.00 13.38 2hnt C +ATOM 647 CG LEU C 53 21.987 -1.664 8.898 1.00 14.05 2hnt C +ATOM 648 CD1 LEU C 53 23.164 -1.897 7.964 1.00 13.66 2hnt C +ATOM 649 CD2 LEU C 53 20.812 -1.193 8.043 1.00 10.82 2hnt C +ATOM 650 N THR C 54 23.497 -2.161 12.299 1.00 10.86 2hnt N +ATOM 651 HN THR C 54 24.215 -2.091 11.578 1.00 0.00 2hnt H +ATOM 652 CA THR C 54 23.646 -1.429 13.584 1.00 10.81 2hnt C +ATOM 653 C THR C 54 24.414 -0.123 13.435 1.00 10.99 2hnt C +ATOM 654 O THR C 54 25.085 0.205 12.442 1.00 11.53 2hnt O +ATOM 655 CB THR C 54 24.345 -2.404 14.642 1.00 10.00 2hnt C +ATOM 656 OG1 THR C 54 23.556 -2.334 15.871 1.00 10.00 2hnt O +ATOM 657 HG1 THR C 54 23.971 -2.913 16.499 1.00 0.00 2hnt H +ATOM 658 CG2 THR C 54 25.849 -2.181 14.757 1.00 10.00 2hnt C +ATOM 659 N ALA C 55 24.409 0.614 14.516 1.00 11.19 2hnt N +ATOM 660 HN ALA C 55 23.861 0.262 15.301 1.00 0.00 2hnt H +ATOM 661 CA ALA C 55 25.101 1.888 14.726 1.00 11.39 2hnt C +ATOM 662 C ALA C 55 26.569 1.566 14.991 1.00 11.25 2hnt C +ATOM 663 O ALA C 55 26.690 0.924 16.058 1.00 11.21 2hnt O +ATOM 664 CB ALA C 55 24.586 2.415 16.100 1.00 12.56 2hnt C +ATOM 665 N ALA C 56 27.471 2.122 14.261 1.00 11.73 2hnt N +ATOM 666 HN ALA C 56 27.153 2.751 13.523 1.00 0.00 2hnt H +ATOM 667 CA ALA C 56 28.920 1.927 14.401 1.00 13.14 2hnt C +ATOM 668 C ALA C 56 29.463 2.146 15.806 1.00 14.18 2hnt C +ATOM 669 O ALA C 56 30.222 1.350 16.404 1.00 15.11 2hnt O +ATOM 670 CB ALA C 56 29.654 2.838 13.412 1.00 13.53 2hnt C +ATOM 671 N HIS C 57 28.901 3.171 16.421 1.00 14.28 2hnt N +ATOM 672 HN HIS C 57 28.184 3.675 15.900 1.00 0.00 2hnt H +ATOM 673 CA HIS C 57 29.192 3.661 17.760 1.00 13.68 2hnt C +ATOM 674 C HIS C 57 28.698 2.713 18.823 1.00 13.74 2hnt C +ATOM 675 O HIS C 57 28.724 3.062 20.030 1.00 13.94 2hnt O +ATOM 676 CB HIS C 57 28.594 5.078 18.029 1.00 12.10 2hnt C +ATOM 677 CG HIS C 57 27.145 5.036 18.420 1.00 11.52 2hnt C +ATOM 678 ND1 HIS C 57 26.093 5.369 17.597 1.00 11.22 2hnt N +ATOM 679 HD1 HIS C 57 26.160 5.653 16.620 1.00 0.00 2hnt H +ATOM 680 CD2 HIS C 57 26.591 4.797 19.644 1.00 11.13 2hnt C +ATOM 681 CE1 HIS C 57 24.966 5.253 18.310 1.00 11.71 2hnt C +ATOM 682 NE2 HIS C 57 25.223 4.956 19.570 1.00 10.48 2hnt N +ATOM 683 HE2 HIS C 57 24.550 4.863 20.331 1.00 0.00 2hnt H +ATOM 684 N CYS C 58 28.170 1.579 18.404 1.00 14.35 2hnt N +ATOM 685 HN CYS C 58 28.102 1.360 17.410 1.00 0.00 2hnt H +ATOM 686 CA CYS C 58 27.677 0.632 19.441 1.00 15.13 2hnt C +ATOM 687 C CYS C 58 28.752 -0.443 19.729 1.00 16.29 2hnt C +ATOM 688 O CYS C 58 28.549 -1.101 20.760 1.00 16.04 2hnt O +ATOM 689 CB CYS C 58 26.485 -0.165 18.947 1.00 12.44 2hnt C +ATOM 690 SG CYS C 58 25.074 0.849 19.044 1.00 10.16 2hnt S +ATOM 691 N LEU C 59 29.549 -0.567 18.670 1.00 17.11 2hnt N +ATOM 692 HN LEU C 59 29.408 0.051 17.871 1.00 0.00 2hnt H +ATOM 693 CA LEU C 59 30.617 -1.557 18.615 1.00 18.72 2hnt C +ATOM 694 C LEU C 59 31.937 -0.935 19.076 1.00 20.68 2hnt C +ATOM 695 O LEU C 59 32.705 -1.507 19.905 1.00 21.32 2hnt O +ATOM 696 CB LEU C 59 30.624 -2.084 17.160 1.00 17.53 2hnt C +ATOM 697 CG LEU C 59 29.377 -2.832 16.682 1.00 14.76 2hnt C +ATOM 698 CD1 LEU C 59 29.626 -3.527 15.370 1.00 13.90 2hnt C +ATOM 699 CD2 LEU C 59 28.969 -3.867 17.719 1.00 14.60 2hnt C +ATOM 700 N LEU C 60 32.091 0.299 18.577 1.00 21.27 2hnt N +ATOM 701 HN LEU C 60 31.368 0.702 17.981 1.00 0.00 2hnt H +ATOM 702 CA LEU C 60 33.304 1.072 18.890 1.00 21.33 2hnt C +ATOM 703 C LEU C 60 33.236 2.577 19.066 1.00 21.66 2hnt C +ATOM 704 O LEU C 60 33.163 3.329 18.063 1.00 21.77 2hnt O +ATOM 705 CB LEU C 60 34.120 0.686 17.624 1.00 20.45 2hnt C +ATOM 706 CG LEU C 60 35.307 1.637 17.442 1.00 20.66 2hnt C +ATOM 707 CD1 LEU C 60 36.379 1.207 18.442 1.00 20.39 2hnt C +ATOM 708 CD2 LEU C 60 35.665 1.574 15.968 1.00 20.04 2hnt C +ATOM 709 N TYR C 60A 33.301 3.088 20.286 1.00 22.06 2hnt N +ATOM 710 HN TYR C 60A 33.315 2.455 21.086 1.00 0.00 2hnt H +ATOM 711 CA TYR C 60A 33.355 4.561 20.530 1.00 22.32 2hnt C +ATOM 712 C TYR C 60A 34.425 4.767 21.594 1.00 22.17 2hnt C +ATOM 713 O TYR C 60A 34.135 4.711 22.800 1.00 22.20 2hnt O +ATOM 714 CB TYR C 60A 32.026 5.210 20.884 1.00 22.46 2hnt C +ATOM 715 CG TYR C 60A 31.888 6.639 21.369 1.00 21.01 2hnt C +ATOM 716 CD1 TYR C 60A 32.330 7.720 20.599 1.00 21.20 2hnt C +ATOM 717 CD2 TYR C 60A 31.232 6.845 22.586 1.00 19.88 2hnt C +ATOM 718 CE1 TYR C 60A 32.095 9.029 21.055 1.00 20.29 2hnt C +ATOM 719 CE2 TYR C 60A 30.994 8.146 23.036 1.00 20.93 2hnt C +ATOM 720 CZ TYR C 60A 31.419 9.238 22.270 1.00 21.20 2hnt C +ATOM 721 OH TYR C 60A 31.162 10.500 22.709 1.00 20.85 2hnt O +ATOM 722 HH TYR C 60A 30.705 10.641 23.530 1.00 0.00 2hnt H +ATOM 723 N PRO C 60B 35.675 5.019 21.152 1.00 22.30 2hnt N +ATOM 724 CA PRO C 60B 36.817 5.129 22.049 1.00 22.69 2hnt C +ATOM 725 C PRO C 60B 36.564 6.154 23.099 1.00 23.73 2hnt C +ATOM 726 O PRO C 60B 36.889 5.895 24.299 1.00 24.28 2hnt O +ATOM 727 CB PRO C 60B 37.964 5.501 21.139 1.00 22.54 2hnt C +ATOM 728 CG PRO C 60B 37.433 5.556 19.716 1.00 22.17 2hnt C +ATOM 729 CD PRO C 60B 35.979 5.208 19.732 1.00 22.40 2hnt C +ATOM 730 N PRO C 60C 35.957 7.272 22.734 1.00 24.06 2hnt N +ATOM 731 CA PRO C 60C 35.693 8.349 23.658 1.00 23.96 2hnt C +ATOM 732 C PRO C 60C 35.110 7.837 24.946 1.00 24.35 2hnt C +ATOM 733 O PRO C 60C 35.179 8.557 25.985 1.00 24.62 2hnt O +ATOM 734 CB PRO C 60C 34.844 9.317 22.873 1.00 23.76 2hnt C +ATOM 735 CG PRO C 60C 34.739 8.787 21.455 1.00 23.60 2hnt C +ATOM 736 CD PRO C 60C 35.509 7.507 21.363 1.00 24.04 2hnt C +ATOM 737 N TRP C 60D 34.519 6.662 24.899 1.00 24.28 2hnt N +ATOM 738 HN TRP C 60D 34.526 6.130 24.029 1.00 0.00 2hnt H +ATOM 739 CA TRP C 60D 33.849 6.106 26.084 1.00 24.52 2hnt C +ATOM 740 C TRP C 60D 34.375 4.708 26.493 1.00 24.24 2hnt C +ATOM 741 O TRP C 60D 33.791 4.037 27.362 1.00 23.08 2hnt O +ATOM 742 CB TRP C 60D 32.371 5.999 25.758 1.00 25.46 2hnt C +ATOM 743 CG TRP C 60D 31.489 5.748 26.963 1.00 26.36 2hnt C +ATOM 744 CD1 TRP C 60D 31.870 5.629 28.241 1.00 27.21 2hnt C +ATOM 745 CD2 TRP C 60D 30.089 5.603 26.896 1.00 27.35 2hnt C +ATOM 746 NE1 TRP C 60D 30.683 5.386 29.003 1.00 28.01 2hnt N +ATOM 747 HE1 TRP C 60D 30.645 5.248 30.013 1.00 0.00 2hnt H +ATOM 748 CE2 TRP C 60D 29.649 5.369 28.191 1.00 28.42 2hnt C +ATOM 749 CE3 TRP C 60D 29.164 5.643 25.851 1.00 28.04 2hnt C +ATOM 750 CZ2 TRP C 60D 28.304 5.153 28.508 1.00 27.85 2hnt C +ATOM 751 CZ3 TRP C 60D 27.812 5.430 26.180 1.00 29.16 2hnt C +ATOM 752 CH2 TRP C 60D 27.403 5.195 27.447 1.00 28.80 2hnt C +ATOM 753 N ASP C 60E 35.477 4.293 25.884 1.00 24.85 2hnt N +ATOM 754 HN ASP C 60E 35.942 4.918 25.226 1.00 0.00 2hnt H +ATOM 755 CA ASP C 60E 36.056 2.949 26.129 1.00 26.28 2hnt C +ATOM 756 C ASP C 60E 35.061 1.905 25.541 1.00 27.02 2hnt C +ATOM 757 O ASP C 60E 34.279 1.348 26.364 1.00 27.38 2hnt O +ATOM 758 CB ASP C 60E 36.242 2.715 27.628 0.01 26.04 2hnt C +ATOM 759 CG ASP C 60E 36.863 1.353 27.943 0.01 25.99 2hnt C +ATOM 760 OD1 ASP C 60E 36.159 0.280 27.816 0.01 25.95 2hnt O +ATOM 761 OD2 ASP C 60E 38.089 1.277 28.334 0.01 25.91 2hnt O +ATOM 762 N LYS C 60F 35.248 1.674 24.253 1.00 26.85 2hnt N +ATOM 763 HN LYS C 60F 36.044 2.059 23.744 1.00 0.00 2hnt H +ATOM 764 CA LYS C 60F 34.223 0.814 23.587 1.00 27.20 2hnt C +ATOM 765 C LYS C 60F 34.846 0.342 22.288 1.00 27.05 2hnt C +ATOM 766 O LYS C 60F 34.954 1.096 21.305 1.00 26.22 2hnt O +ATOM 767 CB LYS C 60F 33.090 1.782 23.336 1.00 29.70 2hnt C +ATOM 768 CG LYS C 60F 31.687 1.509 22.877 1.00 31.93 2hnt C +ATOM 769 CD LYS C 60F 30.735 2.475 23.592 1.00 33.01 2hnt C +ATOM 770 CE LYS C 60F 30.438 2.008 25.012 1.00 33.96 2hnt C +ATOM 771 NZ LYS C 60F 29.069 1.441 25.115 1.00 34.28 2hnt N +ATOM 772 HZ1 LYS C 60F 28.870 1.128 26.065 1.00 0.00 2hnt H +ATOM 773 HZ2 LYS C 60F 28.920 0.695 24.436 1.00 0.00 2hnt H +ATOM 774 HZ3 LYS C 60F 28.364 2.099 24.781 1.00 0.00 2hnt H +ATOM 775 N ASN C 60G 35.352 -0.879 22.416 1.00 27.54 2hnt N +ATOM 776 HN ASN C 60G 35.297 -1.363 23.312 1.00 0.00 2hnt H +ATOM 777 CA ASN C 60G 35.998 -1.538 21.254 1.00 28.16 2hnt C +ATOM 778 C ASN C 60G 35.655 -3.039 21.268 1.00 28.61 2hnt C +ATOM 779 O ASN C 60G 36.598 -3.858 21.434 1.00 29.08 2hnt O +ATOM 780 CB ASN C 60G 37.473 -1.236 21.141 1.00 27.88 2hnt C +ATOM 781 CG ASN C 60G 38.069 -1.688 19.825 1.00 29.40 2hnt C +ATOM 782 OD1 ASN C 60G 37.372 -2.281 18.982 1.00 31.05 2hnt O +ATOM 783 ND2 ASN C 60G 39.361 -1.430 19.577 1.00 30.44 2hnt N +ATOM 784 1HD2 ASN C 60G 39.763 -1.735 18.690 1.00 0.00 2hnt H +ATOM 785 2HD2 ASN C 60G 39.932 -0.944 20.268 1.00 0.00 2hnt H +ATOM 786 N PHE C 60H 34.354 -3.322 21.096 1.00 28.10 2hnt N +ATOM 787 HN PHE C 60H 33.669 -2.580 20.949 1.00 0.00 2hnt H +ATOM 788 CA PHE C 60H 33.946 -4.737 21.126 1.00 27.99 2hnt C +ATOM 789 C PHE C 60H 34.369 -5.388 19.802 1.00 28.65 2hnt C +ATOM 790 O PHE C 60H 34.445 -4.693 18.790 1.00 28.12 2hnt O +ATOM 791 CB PHE C 60H 32.500 -5.083 21.430 1.00 24.15 2hnt C +ATOM 792 CG PHE C 60H 32.061 -4.557 22.763 1.00 21.38 2hnt C +ATOM 793 CD1 PHE C 60H 31.895 -3.185 22.947 1.00 20.70 2hnt C +ATOM 794 CD2 PHE C 60H 31.736 -5.439 23.773 1.00 20.85 2hnt C +ATOM 795 CE1 PHE C 60H 31.511 -2.738 24.218 1.00 21.77 2hnt C +ATOM 796 CE2 PHE C 60H 31.255 -5.004 25.012 1.00 21.86 2hnt C +ATOM 797 CZ PHE C 60H 31.152 -3.625 25.262 1.00 21.24 2hnt C +ATOM 798 N THR C 60I 34.706 -6.659 19.986 1.00 29.66 2hnt N +ATOM 799 HN THR C 60I 34.695 -7.052 20.927 1.00 0.00 2hnt H +ATOM 800 CA THR C 60I 35.099 -7.514 18.839 1.00 29.98 2hnt C +ATOM 801 C THR C 60I 34.104 -8.673 18.798 1.00 29.87 2hnt C +ATOM 802 O THR C 60I 33.476 -8.854 19.864 1.00 29.74 2hnt O +ATOM 803 CB THR C 60I 36.581 -8.021 18.951 1.00 29.90 2hnt C +ATOM 804 OG1 THR C 60I 36.694 -8.589 20.287 1.00 29.63 2hnt O +ATOM 805 HG1 THR C 60I 36.107 -9.313 20.471 1.00 0.00 2hnt H +ATOM 806 CG2 THR C 60I 37.524 -6.859 18.655 1.00 31.10 2hnt C +ATOM 807 N GLU C 61 34.106 -9.401 17.687 1.00 29.86 2hnt N +ATOM 808 HN GLU C 61 34.779 -9.216 16.943 1.00 0.00 2hnt H +ATOM 809 CA GLU C 61 33.116 -10.480 17.555 1.00 30.04 2hnt C +ATOM 810 C GLU C 61 32.953 -11.285 18.840 1.00 30.41 2hnt C +ATOM 811 O GLU C 61 31.794 -11.432 19.283 1.00 30.85 2hnt O +ATOM 812 CB GLU C 61 33.319 -11.465 16.428 1.00 30.13 2hnt C +ATOM 813 CG GLU C 61 33.763 -10.862 15.100 1.00 30.63 2hnt C +ATOM 814 CD GLU C 61 35.174 -10.330 15.052 1.00 31.02 2hnt C +ATOM 815 OE1 GLU C 61 35.993 -11.014 15.715 1.00 30.13 2hnt O +ATOM 816 OE2 GLU C 61 35.437 -9.387 14.304 1.00 31.20 2hnt O +ATOM 817 N ASN C 62 34.091 -11.713 19.374 1.00 30.01 2hnt N +ATOM 818 HN ASN C 62 34.966 -11.471 18.909 1.00 0.00 2hnt H +ATOM 819 CA ASN C 62 34.151 -12.515 20.597 1.00 29.13 2hnt C +ATOM 820 C ASN C 62 33.292 -11.901 21.704 1.00 28.63 2hnt C +ATOM 821 O ASN C 62 32.614 -12.601 22.485 1.00 28.91 2hnt O +ATOM 822 CB ASN C 62 35.597 -12.736 21.046 0.01 28.99 2hnt C +ATOM 823 CG ASN C 62 35.661 -13.468 22.378 0.01 28.91 2hnt C +ATOM 824 OD1 ASN C 62 35.295 -14.650 22.461 0.01 28.84 2hnt O +ATOM 825 ND2 ASN C 62 36.085 -12.759 23.421 0.01 28.85 2hnt N +ATOM 826 1HD2 ASN C 62 36.128 -13.250 24.314 1.00 0.00 2hnt H +ATOM 827 2HD2 ASN C 62 36.386 -11.787 23.353 1.00 0.00 2hnt H +ATOM 828 N ASP C 63 33.307 -10.585 21.718 0.01 27.90 2hnt N +ATOM 829 HN ASP C 63 33.808 -10.089 20.981 1.00 0.00 2hnt H +ATOM 830 CA ASP C 63 32.629 -9.814 22.754 1.00 26.93 2hnt C +ATOM 831 C ASP C 63 31.126 -9.881 22.829 1.00 25.90 2hnt C +ATOM 832 O ASP C 63 30.587 -9.764 23.963 1.00 26.52 2hnt O +ATOM 833 CB ASP C 63 33.209 -8.398 22.792 1.00 29.58 2hnt C +ATOM 834 CG ASP C 63 34.624 -8.397 23.373 1.00 31.54 2hnt C +ATOM 835 OD1 ASP C 63 34.866 -9.162 24.327 1.00 31.90 2hnt O +ATOM 836 OD2 ASP C 63 35.490 -7.679 22.809 1.00 32.88 2hnt O +ATOM 837 N LEU C 64 30.439 -10.149 21.742 1.00 24.47 2hnt N +ATOM 838 HN LEU C 64 30.932 -10.380 20.879 1.00 0.00 2hnt H +ATOM 839 CA LEU C 64 28.962 -10.120 21.752 1.00 22.79 2hnt C +ATOM 840 C LEU C 64 28.294 -11.365 21.186 1.00 21.86 2hnt C +ATOM 841 O LEU C 64 28.862 -12.086 20.374 1.00 21.38 2hnt O +ATOM 842 CB LEU C 64 28.669 -8.974 20.743 1.00 21.89 2hnt C +ATOM 843 CG LEU C 64 29.704 -7.856 20.671 1.00 20.76 2hnt C +ATOM 844 CD1 LEU C 64 29.958 -7.443 19.240 1.00 19.62 2hnt C +ATOM 845 CD2 LEU C 64 29.163 -6.783 21.612 1.00 19.07 2hnt C +ATOM 846 N LEU C 65 27.038 -11.420 21.488 1.00 21.57 2hnt N +ATOM 847 HN LEU C 65 26.707 -10.674 22.100 1.00 0.00 2hnt H +ATOM 848 CA LEU C 65 26.022 -12.388 21.086 1.00 21.66 2hnt C +ATOM 849 C LEU C 65 24.802 -11.532 20.671 1.00 21.90 2hnt C +ATOM 850 O LEU C 65 24.680 -10.387 21.119 1.00 21.79 2hnt O +ATOM 851 CB LEU C 65 25.762 -13.350 22.222 1.00 21.13 2hnt C +ATOM 852 CG LEU C 65 26.444 -14.545 22.825 1.00 20.43 2hnt C +ATOM 853 CD1 LEU C 65 25.631 -15.054 24.029 1.00 19.07 2hnt C +ATOM 854 CD2 LEU C 65 26.599 -15.719 21.846 1.00 19.72 2hnt C +ATOM 855 N VAL C 66 23.875 -12.008 19.876 1.00 22.38 2hnt N +ATOM 856 HN VAL C 66 24.005 -12.949 19.504 1.00 0.00 2hnt H +ATOM 857 CA VAL C 66 22.665 -11.281 19.485 1.00 22.57 2hnt C +ATOM 858 C VAL C 66 21.421 -12.098 19.837 1.00 22.95 2hnt C +ATOM 859 O VAL C 66 21.427 -13.336 19.833 1.00 23.05 2hnt O +ATOM 860 CB VAL C 66 22.698 -10.983 17.982 1.00 22.72 2hnt C +ATOM 861 CG1 VAL C 66 21.687 -9.910 17.607 1.00 24.74 2hnt C +ATOM 862 CG2 VAL C 66 24.053 -10.602 17.448 1.00 24.14 2hnt C +ATOM 863 N ARG C 67 20.327 -11.464 20.176 1.00 23.73 2hnt N +ATOM 864 HN ARG C 67 20.332 -10.449 20.274 1.00 0.00 2hnt H +ATOM 865 CA ARG C 67 19.099 -12.218 20.413 1.00 25.03 2hnt C +ATOM 866 C ARG C 67 18.064 -11.749 19.376 1.00 25.44 2hnt C +ATOM 867 O ARG C 67 17.591 -10.600 19.419 1.00 25.77 2hnt O +ATOM 868 CB ARG C 67 18.442 -12.207 21.784 1.00 27.50 2hnt C +ATOM 869 CG ARG C 67 19.527 -12.264 22.847 1.00 32.20 2hnt C +ATOM 870 CD ARG C 67 18.998 -11.856 24.165 1.00 35.25 2hnt C +ATOM 871 NE ARG C 67 19.026 -13.012 25.050 1.00 39.88 2hnt N +ATOM 872 HE ARG C 67 19.358 -13.915 24.710 1.00 0.00 2hnt H +ATOM 873 CZ ARG C 67 18.609 -12.874 26.321 1.00 43.20 2hnt C +ATOM 874 NH1 ARG C 67 18.156 -11.707 26.802 1.00 44.22 2hnt N +ATOM 875 1HH1 ARG C 67 17.840 -11.602 27.766 1.00 0.00 2hnt H +ATOM 876 2HH1 ARG C 67 18.122 -10.872 26.217 1.00 0.00 2hnt H +ATOM 877 NH2 ARG C 67 18.653 -13.970 27.088 1.00 44.97 2hnt N +ATOM 878 1HH2 ARG C 67 18.337 -13.865 28.052 1.00 0.00 2hnt H +ATOM 879 2HH2 ARG C 67 18.998 -14.858 26.722 1.00 0.00 2hnt H +ATOM 880 N ILE C 68 17.824 -12.684 18.445 1.00 25.08 2hnt N +ATOM 881 HN ILE C 68 18.362 -13.549 18.391 1.00 0.00 2hnt H +ATOM 882 CA ILE C 68 16.738 -12.379 17.512 1.00 24.52 2hnt C +ATOM 883 C ILE C 68 15.404 -12.706 18.209 1.00 24.63 2hnt C +ATOM 884 O ILE C 68 15.263 -13.070 19.403 1.00 23.19 2hnt O +ATOM 885 CB ILE C 68 17.078 -12.910 16.102 1.00 22.71 2hnt C +ATOM 886 CG1 ILE C 68 18.517 -12.428 15.820 1.00 22.37 2hnt C +ATOM 887 CG2 ILE C 68 16.034 -12.341 15.091 1.00 22.44 2hnt C +ATOM 888 CD1 ILE C 68 19.442 -13.314 14.960 1.00 22.14 2hnt C +ATOM 889 N GLY C 69 14.401 -12.207 17.486 1.00 25.20 2hnt N +ATOM 890 HN GLY C 69 14.657 -11.686 16.648 1.00 0.00 2hnt H +ATOM 891 CA GLY C 69 12.999 -12.327 17.764 1.00 26.22 2hnt C +ATOM 892 C GLY C 69 12.434 -12.271 19.159 1.00 27.08 2hnt C +ATOM 893 O GLY C 69 11.456 -12.969 19.456 1.00 26.63 2hnt O +ATOM 894 N LYS C 70 13.008 -11.429 19.986 1.00 28.48 2hnt N +ATOM 895 HN LYS C 70 13.823 -10.913 19.656 1.00 0.00 2hnt H +ATOM 896 CA LYS C 70 12.548 -11.187 21.354 1.00 29.97 2hnt C +ATOM 897 C LYS C 70 11.739 -9.871 21.374 1.00 31.60 2hnt C +ATOM 898 O LYS C 70 12.142 -8.785 20.841 1.00 31.78 2hnt O +ATOM 899 CB LYS C 70 13.696 -10.955 22.322 1.00 30.14 2hnt C +ATOM 900 CG LYS C 70 13.267 -10.575 23.749 1.00 30.69 2hnt C +ATOM 901 CD LYS C 70 14.493 -9.921 24.417 1.00 31.35 2hnt C +ATOM 902 CE LYS C 70 14.198 -9.709 25.885 1.00 31.39 2hnt C +ATOM 903 NZ LYS C 70 13.791 -11.012 26.490 1.00 31.47 2hnt N +ATOM 904 HZ1 LYS C 70 13.592 -10.869 27.480 1.00 0.00 2hnt H +ATOM 905 HZ2 LYS C 70 14.482 -11.746 26.334 1.00 0.00 2hnt H +ATOM 906 HZ3 LYS C 70 13.011 -11.444 25.995 1.00 0.00 2hnt H +ATOM 907 N HIS C 71 10.586 -10.053 22.028 1.00 32.17 2hnt N +ATOM 908 HN HIS C 71 10.315 -10.953 22.424 1.00 0.00 2hnt H +ATOM 909 CA HIS C 71 9.727 -8.837 22.134 1.00 32.90 2hnt C +ATOM 910 C HIS C 71 9.213 -8.873 23.549 1.00 33.56 2hnt C +ATOM 911 O HIS C 71 8.081 -9.284 23.759 1.00 34.05 2hnt O +ATOM 912 CB HIS C 71 8.660 -8.795 21.039 0.01 32.38 2hnt C +ATOM 913 CG HIS C 71 7.735 -7.624 21.085 0.01 32.01 2hnt C +ATOM 914 ND1 HIS C 71 7.839 -6.579 21.967 0.01 31.86 2hnt N +ATOM 915 HD1 HIS C 71 8.554 -6.484 22.689 1.00 0.00 2hnt H +ATOM 916 CD2 HIS C 71 6.684 -7.330 20.276 0.01 31.84 2hnt C +ATOM 917 CE1 HIS C 71 6.866 -5.713 21.734 0.01 31.76 2hnt C +ATOM 918 NE2 HIS C 71 6.149 -6.150 20.723 0.01 31.75 2hnt N +ATOM 919 HE2 HIS C 71 5.328 -5.686 20.334 1.00 0.00 2hnt H +ATOM 920 N SER C 72 10.164 -8.713 24.453 1.00 34.42 2hnt N +ATOM 921 HN SER C 72 11.125 -8.575 24.142 1.00 0.00 2hnt H +ATOM 922 CA SER C 72 9.873 -8.729 25.906 1.00 34.63 2hnt C +ATOM 923 C SER C 72 8.717 -9.703 26.183 1.00 34.26 2hnt C +ATOM 924 O SER C 72 9.073 -10.865 26.413 1.00 34.21 2hnt O +ATOM 925 CB SER C 72 9.544 -7.339 26.416 0.01 34.43 2hnt C +ATOM 926 OG SER C 72 9.044 -7.380 27.741 0.01 34.39 2hnt O +ATOM 927 HG SER C 72 8.838 -6.509 28.060 1.00 0.00 2hnt H +TER 928 SER C 72 +ATOM 928 N GLU E 80 12.854 -16.960 21.728 1.00 23.70 2hnt N +ATOM 929 HN1 GLU E 80 12.537 -17.739 21.151 1.00 0.00 2hnt H +ATOM 930 HN2 GLU E 80 12.055 -16.466 22.126 1.00 0.00 2hnt H +ATOM 931 HN3 GLU E 80 13.291 -17.307 22.582 1.00 0.00 2hnt H +ATOM 932 CA GLU E 80 13.740 -16.025 21.051 1.00 23.90 2hnt C +ATOM 933 C GLU E 80 14.920 -16.810 20.516 1.00 23.28 2hnt C +ATOM 934 O GLU E 80 14.791 -18.026 20.337 1.00 23.80 2hnt O +ATOM 935 CB GLU E 80 14.204 -14.886 21.894 1.00 26.03 2hnt C +ATOM 936 CG GLU E 80 15.437 -14.871 22.752 1.00 30.08 2hnt C +ATOM 937 CD GLU E 80 15.353 -13.810 23.846 1.00 33.66 2hnt C +ATOM 938 OE1 GLU E 80 14.509 -13.977 24.737 1.00 34.98 2hnt O +ATOM 939 OE2 GLU E 80 16.165 -12.844 23.725 1.00 33.65 2hnt O +ATOM 940 N LYS E 81 15.979 -16.141 20.179 1.00 22.69 2hnt N +ATOM 941 HN LYS E 81 16.011 -15.133 20.332 1.00 0.00 2hnt H +ATOM 942 CA LYS E 81 17.123 -16.819 19.583 1.00 22.42 2hnt C +ATOM 943 C LYS E 81 18.388 -15.997 19.877 1.00 22.71 2hnt C +ATOM 944 O LYS E 81 18.364 -14.828 19.468 1.00 22.95 2hnt O +ATOM 945 CB LYS E 81 17.039 -16.961 18.064 1.00 19.72 2hnt C +ATOM 946 CG LYS E 81 18.156 -17.847 17.506 0.01 20.73 2hnt C +ATOM 947 CD LYS E 81 18.396 -17.614 16.024 0.01 20.74 2hnt C +ATOM 948 CE LYS E 81 19.574 -18.427 15.522 0.01 20.95 2hnt C +ATOM 949 NZ LYS E 81 19.950 -18.021 14.146 0.01 21.05 2hnt N +ATOM 950 HZ1 LYS E 81 20.742 -18.568 13.808 1.00 0.00 2hnt H +ATOM 951 HZ2 LYS E 81 20.131 -17.019 14.085 1.00 0.00 2hnt H +ATOM 952 HZ3 LYS E 81 19.156 -18.074 13.508 1.00 0.00 2hnt H +ATOM 953 N ILE E 82 19.400 -16.687 20.404 1.00 22.19 2hnt N +ATOM 954 HN ILE E 82 19.258 -17.666 20.653 1.00 0.00 2hnt H +ATOM 955 CA ILE E 82 20.706 -16.077 20.634 1.00 21.60 2hnt C +ATOM 956 C ILE E 82 21.608 -16.380 19.467 1.00 21.66 2hnt C +ATOM 957 O ILE E 82 21.432 -17.355 18.725 1.00 21.72 2hnt O +ATOM 958 CB ILE E 82 21.150 -16.433 22.072 1.00 22.34 2hnt C +ATOM 959 CG1 ILE E 82 20.339 -15.542 23.064 1.00 21.96 2hnt C +ATOM 960 CG2 ILE E 82 22.679 -16.217 22.286 1.00 24.26 2hnt C +ATOM 961 CD1 ILE E 82 18.974 -16.087 23.548 1.00 21.06 2hnt C +ATOM 962 N SER E 83 22.438 -15.450 19.020 1.00 22.22 2hnt N +ATOM 963 HN SER E 83 22.459 -14.533 19.467 1.00 0.00 2hnt H +ATOM 964 CA SER E 83 23.335 -15.729 17.878 1.00 22.47 2hnt C +ATOM 965 C SER E 83 24.748 -15.198 18.189 1.00 22.91 2hnt C +ATOM 966 O SER E 83 24.964 -14.273 18.975 1.00 22.90 2hnt O +ATOM 967 CB SER E 83 22.829 -15.291 16.526 1.00 21.03 2hnt C +ATOM 968 OG SER E 83 22.151 -16.275 15.794 1.00 18.05 2hnt O +ATOM 969 HG SER E 83 21.832 -15.999 14.943 1.00 0.00 2hnt H +ATOM 970 N MET E 84 25.681 -15.872 17.543 1.00 22.71 2hnt N +ATOM 971 HN MET E 84 25.362 -16.643 16.957 1.00 0.00 2hnt H +ATOM 972 CA MET E 84 27.107 -15.633 17.578 1.00 22.78 2hnt C +ATOM 973 C MET E 84 27.541 -14.913 16.311 1.00 22.64 2hnt C +ATOM 974 O MET E 84 26.952 -15.157 15.245 1.00 22.35 2hnt O +ATOM 975 CB MET E 84 27.790 -16.987 17.714 1.00 25.76 2hnt C +ATOM 976 CG MET E 84 27.404 -17.515 19.077 1.00 28.70 2hnt C +ATOM 977 SD MET E 84 28.699 -18.768 19.472 1.00 32.38 2hnt S +ATOM 978 CE MET E 84 28.023 -19.214 21.100 1.00 30.17 2hnt C +ATOM 979 N LEU E 85 28.547 -14.067 16.468 1.00 22.48 2hnt N +ATOM 980 HN LEU E 85 28.987 -13.980 17.384 1.00 0.00 2hnt H +ATOM 981 CA LEU E 85 29.046 -13.248 15.350 1.00 22.45 2hnt C +ATOM 982 C LEU E 85 30.258 -13.886 14.717 1.00 22.41 2hnt C +ATOM 983 O LEU E 85 31.058 -14.507 15.402 1.00 22.46 2hnt O +ATOM 984 CB LEU E 85 29.254 -11.816 15.918 1.00 23.09 2hnt C +ATOM 985 CG LEU E 85 27.895 -11.179 16.242 1.00 23.52 2hnt C +ATOM 986 CD1 LEU E 85 27.949 -10.152 17.345 1.00 23.33 2hnt C +ATOM 987 CD2 LEU E 85 27.356 -10.608 14.925 1.00 23.73 2hnt C +ATOM 988 N GLU E 86 30.403 -13.662 13.445 1.00 22.86 2hnt N +ATOM 989 HN GLU E 86 29.716 -13.087 12.958 1.00 0.00 2hnt H +ATOM 990 CA GLU E 86 31.528 -14.216 12.699 1.00 24.28 2hnt C +ATOM 991 C GLU E 86 32.481 -13.095 12.286 1.00 25.13 2hnt C +ATOM 992 O GLU E 86 33.737 -13.193 12.171 1.00 25.29 2hnt O +ATOM 993 CB GLU E 86 30.916 -14.900 11.504 1.00 27.30 2hnt C +ATOM 994 CG GLU E 86 31.591 -16.144 10.916 1.00 31.00 2hnt C +ATOM 995 CD GLU E 86 31.833 -15.872 9.444 1.00 33.34 2hnt C +ATOM 996 OE1 GLU E 86 32.870 -15.165 9.389 1.00 33.84 2hnt O +ATOM 997 OE2 GLU E 86 31.041 -16.165 8.555 1.00 34.37 2hnt O +ATOM 998 N LYS E 87 31.840 -11.949 12.036 1.00 25.24 2hnt N +ATOM 999 HN LYS E 87 30.825 -11.906 12.129 1.00 0.00 2hnt H +ATOM 1000 CA LYS E 87 32.586 -10.753 11.629 1.00 25.27 2hnt C +ATOM 1001 C LYS E 87 31.784 -9.513 12.036 1.00 25.10 2hnt C +ATOM 1002 O LYS E 87 30.666 -9.633 12.527 1.00 24.68 2hnt O +ATOM 1003 CB LYS E 87 33.085 -10.706 10.194 1.00 24.17 2hnt C +ATOM 1004 CG LYS E 87 34.502 -11.265 10.024 0.01 24.51 2hnt C +ATOM 1005 CD LYS E 87 35.243 -10.557 8.899 0.01 24.46 2hnt C +ATOM 1006 CE LYS E 87 36.723 -10.877 8.899 0.01 24.50 2hnt C +ATOM 1007 NZ LYS E 87 37.437 -10.039 7.902 0.01 24.50 2hnt N +ATOM 1008 HZ1 LYS E 87 38.434 -10.255 7.902 1.00 0.00 2hnt H +ATOM 1009 HZ2 LYS E 87 37.264 -9.045 8.049 1.00 0.00 2hnt H +ATOM 1010 HZ3 LYS E 87 37.030 -10.128 6.971 1.00 0.00 2hnt H +ATOM 1011 N ILE E 88 32.532 -8.436 11.986 1.00 25.07 2hnt N +ATOM 1012 HN ILE E 88 33.513 -8.552 11.732 1.00 0.00 2hnt H +ATOM 1013 CA ILE E 88 32.061 -7.090 12.267 1.00 25.33 2hnt C +ATOM 1014 C ILE E 88 32.649 -6.153 11.193 1.00 25.34 2hnt C +ATOM 1015 O ILE E 88 33.888 -6.179 11.021 1.00 25.34 2hnt O +ATOM 1016 CB ILE E 88 32.516 -6.678 13.698 1.00 25.41 2hnt C +ATOM 1017 CG1 ILE E 88 31.403 -6.787 14.757 1.00 26.22 2hnt C +ATOM 1018 CG2 ILE E 88 33.130 -5.255 13.798 1.00 25.87 2hnt C +ATOM 1019 CD1 ILE E 88 31.872 -6.136 16.119 1.00 25.82 2hnt C +ATOM 1020 N TYR E 89 31.784 -5.379 10.560 1.00 24.90 2hnt N +ATOM 1021 HN TYR E 89 30.788 -5.477 10.757 1.00 0.00 2hnt H +ATOM 1022 CA TYR E 89 32.229 -4.380 9.578 1.00 24.93 2hnt C +ATOM 1023 C TYR E 89 31.686 -2.992 9.997 1.00 23.81 2hnt C +ATOM 1024 O TYR E 89 30.511 -2.840 10.364 1.00 23.16 2hnt O +ATOM 1025 CB TYR E 89 31.943 -4.693 8.100 1.00 28.70 2hnt C +ATOM 1026 CG TYR E 89 32.223 -6.137 7.771 1.00 31.49 2hnt C +ATOM 1027 CD1 TYR E 89 31.531 -7.163 8.434 1.00 32.74 2hnt C +ATOM 1028 CD2 TYR E 89 33.152 -6.463 6.789 1.00 33.40 2hnt C +ATOM 1029 CE1 TYR E 89 31.768 -8.501 8.134 1.00 34.88 2hnt C +ATOM 1030 CE2 TYR E 89 33.439 -7.805 6.501 1.00 35.60 2hnt C +ATOM 1031 CZ TYR E 89 32.772 -8.820 7.202 1.00 36.52 2hnt C +ATOM 1032 OH TYR E 89 33.163 -10.112 6.945 1.00 37.55 2hnt O +ATOM 1033 HH TYR E 89 32.711 -10.800 7.420 1.00 0.00 2hnt H +ATOM 1034 N ILE E 90 32.662 -2.065 10.037 1.00 22.66 2hnt N +ATOM 1035 HN ILE E 90 33.604 -2.365 9.785 1.00 0.00 2hnt H +ATOM 1036 CA ILE E 90 32.482 -0.669 10.411 1.00 21.03 2hnt C +ATOM 1037 C ILE E 90 32.787 0.277 9.235 1.00 20.09 2hnt C +ATOM 1038 O ILE E 90 33.841 0.128 8.583 1.00 19.60 2hnt O +ATOM 1039 CB ILE E 90 33.236 -0.183 11.693 1.00 19.51 2hnt C +ATOM 1040 CG1 ILE E 90 33.134 -1.161 12.876 1.00 19.20 2hnt C +ATOM 1041 CG2 ILE E 90 32.607 1.175 12.133 1.00 18.70 2hnt C +ATOM 1042 CD1 ILE E 90 32.096 -0.679 13.940 1.00 20.48 2hnt C +ATOM 1043 N HIS E 91 31.835 1.208 9.060 1.00 19.45 2hnt N +ATOM 1044 HN HIS E 91 31.035 1.281 9.688 1.00 0.00 2hnt H +ATOM 1045 CA HIS E 91 32.005 2.117 7.916 1.00 19.28 2hnt C +ATOM 1046 C HIS E 91 33.448 2.614 7.957 1.00 19.19 2hnt C +ATOM 1047 O HIS E 91 33.861 3.115 9.023 1.00 19.48 2hnt O +ATOM 1048 CB HIS E 91 30.965 3.271 7.776 1.00 18.14 2hnt C +ATOM 1049 CG HIS E 91 31.022 3.839 6.385 1.00 17.36 2hnt C +ATOM 1050 ND1 HIS E 91 32.052 4.632 5.925 1.00 16.61 2hnt N +ATOM 1051 HD1 HIS E 91 32.795 5.038 6.494 1.00 0.00 2hnt H +ATOM 1052 CD2 HIS E 91 30.271 3.535 5.290 1.00 17.74 2hnt C +ATOM 1053 CE1 HIS E 91 31.909 4.776 4.606 1.00 16.94 2hnt C +ATOM 1054 NE2 HIS E 91 30.859 4.105 4.181 1.00 16.63 2hnt N +ATOM 1055 HE2 HIS E 91 30.541 4.023 3.215 1.00 0.00 2hnt H +ATOM 1056 N PRO E 92 34.173 2.461 6.860 1.00 18.89 2hnt N +ATOM 1057 CA PRO E 92 35.523 2.977 6.766 1.00 19.47 2hnt C +ATOM 1058 C PRO E 92 35.564 4.433 7.208 1.00 20.93 2hnt C +ATOM 1059 O PRO E 92 36.623 4.764 7.789 1.00 21.33 2hnt O +ATOM 1060 CB PRO E 92 35.976 2.903 5.315 1.00 18.90 2hnt C +ATOM 1061 CG PRO E 92 34.870 2.193 4.606 1.00 18.80 2hnt C +ATOM 1062 CD PRO E 92 33.753 1.903 5.591 1.00 18.74 2hnt C +ATOM 1063 N ARG E 93 34.545 5.249 6.868 1.00 21.64 2hnt N +ATOM 1064 HN ARG E 93 33.733 4.905 6.355 1.00 0.00 2hnt H +ATOM 1065 CA ARG E 93 34.660 6.651 7.270 1.00 21.65 2hnt C +ATOM 1066 C ARG E 93 33.845 7.079 8.450 1.00 22.07 2hnt C +ATOM 1067 O ARG E 93 33.599 8.302 8.527 1.00 23.11 2hnt O +ATOM 1068 CB ARG E 93 34.581 7.690 6.170 1.00 21.98 2hnt C +ATOM 1069 CG ARG E 93 35.593 7.356 5.072 1.00 23.71 2hnt C +ATOM 1070 CD ARG E 93 34.819 7.520 3.794 1.00 26.36 2hnt C +ATOM 1071 NE ARG E 93 35.716 7.227 2.674 1.00 29.03 2hnt N +ATOM 1072 HE ARG E 93 36.654 6.885 2.884 1.00 0.00 2hnt H +ATOM 1073 CZ ARG E 93 35.374 7.383 1.395 0.01 28.22 2hnt C +ATOM 1074 NH1 ARG E 93 34.163 7.800 1.036 0.01 28.32 2hnt N +ATOM 1075 1HH1 ARG E 93 33.901 7.919 0.057 1.00 0.00 2hnt H +ATOM 1076 2HH1 ARG E 93 33.460 7.949 1.760 1.00 0.00 2hnt H +ATOM 1077 NH2 ARG E 93 36.293 7.188 0.448 0.01 28.31 2hnt N +ATOM 1078 1HH2 ARG E 93 36.031 7.307 -0.531 1.00 0.00 2hnt H +ATOM 1079 2HH2 ARG E 93 37.222 6.868 0.723 1.00 0.00 2hnt H +ATOM 1080 N TYR E 94 33.536 6.197 9.358 1.00 22.21 2hnt N +ATOM 1081 HN TYR E 94 33.772 5.213 9.226 1.00 0.00 2hnt H +ATOM 1082 CA TYR E 94 32.833 6.648 10.591 1.00 22.82 2hnt C +ATOM 1083 C TYR E 94 33.634 7.840 11.136 1.00 25.23 2hnt C +ATOM 1084 O TYR E 94 34.878 7.882 10.982 1.00 25.73 2hnt O +ATOM 1085 CB TYR E 94 32.935 5.469 11.546 1.00 16.51 2hnt C +ATOM 1086 CG TYR E 94 32.506 5.649 12.974 1.00 11.73 2hnt C +ATOM 1087 CD1 TYR E 94 31.388 6.420 13.276 1.00 10.22 2hnt C +ATOM 1088 CD2 TYR E 94 33.073 4.861 13.977 1.00 10.00 2hnt C +ATOM 1089 CE1 TYR E 94 30.907 6.460 14.570 1.00 10.00 2hnt C +ATOM 1090 CE2 TYR E 94 32.587 4.856 15.277 1.00 10.00 2hnt C +ATOM 1091 CZ TYR E 94 31.539 5.714 15.556 1.00 10.00 2hnt C +ATOM 1092 OH TYR E 94 30.928 5.617 16.782 1.00 10.06 2hnt O +ATOM 1093 HH TYR E 94 31.360 5.107 17.457 1.00 0.00 2hnt H +ATOM 1094 N ASN E 95 32.968 8.789 11.780 1.00 27.08 2hnt N +ATOM 1095 HN ASN E 95 31.956 8.685 11.859 1.00 0.00 2hnt H +ATOM 1096 CA ASN E 95 33.585 9.993 12.396 1.00 28.19 2hnt C +ATOM 1097 C ASN E 95 33.194 9.862 13.868 1.00 29.77 2hnt C +ATOM 1098 O ASN E 95 32.165 10.439 14.273 1.00 29.72 2hnt O +ATOM 1099 CB ASN E 95 33.105 11.250 11.696 0.01 28.08 2hnt C +ATOM 1100 CG ASN E 95 34.195 12.272 11.438 0.01 27.94 2hnt C +ATOM 1101 OD1 ASN E 95 33.926 13.362 10.909 0.01 27.91 2hnt O +ATOM 1102 ND2 ASN E 95 35.435 11.913 11.765 0.01 27.87 2hnt N +ATOM 1103 1HD2 ASN E 95 35.656 11.017 12.200 1.00 0.00 2hnt H +ATOM 1104 2HD2 ASN E 95 36.168 12.600 11.591 1.00 0.00 2hnt H +ATOM 1105 N TRP E 96 33.911 8.958 14.564 1.00 31.14 2hnt N +ATOM 1106 HN TRP E 96 34.684 8.452 14.133 1.00 0.00 2hnt H +ATOM 1107 CA TRP E 96 33.531 8.723 15.997 1.00 32.33 2hnt C +ATOM 1108 C TRP E 96 34.199 9.845 16.778 1.00 33.14 2hnt C +ATOM 1109 O TRP E 96 33.833 10.126 17.931 1.00 32.60 2hnt O +ATOM 1110 CB TRP E 96 34.004 7.362 16.511 1.00 32.74 2hnt C +ATOM 1111 CG TRP E 96 35.525 7.310 16.414 1.00 33.13 2hnt C +ATOM 1112 CD1 TRP E 96 36.257 6.731 15.454 1.00 33.37 2hnt C +ATOM 1113 CD2 TRP E 96 36.411 7.909 17.343 1.00 33.86 2hnt C +ATOM 1114 NE1 TRP E 96 37.631 6.992 15.761 1.00 33.82 2hnt N +ATOM 1115 HE1 TRP E 96 38.430 6.683 15.208 1.00 0.00 2hnt H +ATOM 1116 CE2 TRP E 96 37.697 7.693 16.869 1.00 33.82 2hnt C +ATOM 1117 CE3 TRP E 96 36.229 8.621 18.534 1.00 35.22 2hnt C +ATOM 1118 CZ2 TRP E 96 38.840 8.178 17.517 1.00 34.47 2hnt C +ATOM 1119 CZ3 TRP E 96 37.385 9.092 19.187 1.00 36.33 2hnt C +ATOM 1120 CH2 TRP E 96 38.629 8.882 18.700 1.00 35.76 2hnt C +ATOM 1121 N ARG E 97 35.130 10.415 16.032 1.00 33.99 2hnt N +ATOM 1122 HN ARG E 97 35.224 10.083 15.072 1.00 0.00 2hnt H +ATOM 1123 CA ARG E 97 36.035 11.478 16.460 1.00 34.60 2hnt C +ATOM 1124 C ARG E 97 35.409 12.880 16.368 1.00 34.57 2hnt C +ATOM 1125 O ARG E 97 35.505 13.674 17.311 1.00 34.67 2hnt O +ATOM 1126 CB ARG E 97 37.273 11.454 15.575 1.00 36.17 2hnt C +ATOM 1127 CG ARG E 97 38.571 11.621 16.352 1.00 37.02 2hnt C +ATOM 1128 CD ARG E 97 39.685 12.153 15.466 1.00 38.76 2hnt C +ATOM 1129 NE ARG E 97 39.502 11.771 14.061 1.00 39.71 2hnt N +ATOM 1130 HE ARG E 97 38.996 10.908 13.861 1.00 0.00 2hnt H +ATOM 1131 CZ ARG E 97 39.958 12.484 13.029 0.01 39.32 2hnt C +ATOM 1132 NH1 ARG E 97 40.612 13.635 13.228 0.01 39.34 2hnt N +ATOM 1133 1HH1 ARG E 97 40.716 13.919 14.202 1.00 0.00 2hnt H +ATOM 1134 2HH1 ARG E 97 40.960 14.180 12.439 1.00 0.00 2hnt H +ATOM 1135 NH2 ARG E 97 39.821 12.111 11.751 0.01 39.32 2hnt N +ATOM 1136 1HH2 ARG E 97 39.323 11.234 11.599 1.00 0.00 2hnt H +ATOM 1137 2HH2 ARG E 97 40.169 12.656 10.962 1.00 0.00 2hnt H +ATOM 1138 N GLU E 97A 34.776 13.206 15.235 1.00 34.11 2hnt N +ATOM 1139 HN GLU E 97A 34.708 12.527 14.477 1.00 0.00 2hnt H +ATOM 1140 CA GLU E 97A 34.172 14.556 15.079 1.00 33.52 2hnt C +ATOM 1141 C GLU E 97A 32.680 14.560 15.461 1.00 33.27 2hnt C +ATOM 1142 O GLU E 97A 32.284 15.107 16.499 1.00 33.71 2hnt O +ATOM 1143 CB GLU E 97A 34.282 15.074 13.624 1.00 33.18 2hnt C +ATOM 1144 CG GLU E 97A 34.613 16.584 13.509 1.00 34.01 2hnt C +ATOM 1145 CD GLU E 97A 33.534 17.426 12.792 1.00 35.55 2hnt C +ATOM 1146 OE1 GLU E 97A 32.429 17.715 13.392 1.00 35.16 2hnt O +ATOM 1147 OE2 GLU E 97A 33.727 17.863 11.589 1.00 35.48 2hnt O +ATOM 1148 N ASN E 98 31.842 13.914 14.655 1.00 32.53 2hnt N +ATOM 1149 HN ASN E 98 32.206 13.370 13.872 1.00 0.00 2hnt H +ATOM 1150 CA ASN E 98 30.381 13.982 14.891 1.00 32.26 2hnt C +ATOM 1151 C ASN E 98 29.600 12.741 14.421 1.00 32.39 2hnt C +ATOM 1152 O ASN E 98 28.625 12.860 13.666 1.00 33.11 2hnt O +ATOM 1153 CB ASN E 98 29.800 15.173 14.116 1.00 31.76 2hnt C +ATOM 1154 CG ASN E 98 30.108 15.129 12.609 1.00 31.04 2hnt C +ATOM 1155 OD1 ASN E 98 30.819 14.236 12.144 1.00 30.63 2hnt O +ATOM 1156 ND2 ASN E 98 29.610 16.053 11.805 1.00 29.90 2hnt N +ATOM 1157 1HD2 ASN E 98 29.022 16.792 12.190 1.00 0.00 2hnt H +ATOM 1158 2HD2 ASN E 98 29.814 16.024 10.806 1.00 0.00 2hnt H +ATOM 1159 N LEU E 99 30.011 11.574 14.894 1.00 31.45 2hnt N +ATOM 1160 HN LEU E 99 30.809 11.555 15.529 1.00 0.00 2hnt H +ATOM 1161 CA LEU E 99 29.354 10.291 14.534 1.00 29.76 2hnt C +ATOM 1162 C LEU E 99 28.895 10.315 13.063 1.00 28.50 2hnt C +ATOM 1163 O LEU E 99 27.715 9.991 12.794 1.00 28.47 2hnt O +ATOM 1164 CB LEU E 99 28.104 10.045 15.394 1.00 29.01 2hnt C +ATOM 1165 CG LEU E 99 28.398 9.754 16.870 1.00 30.48 2hnt C +ATOM 1166 CD1 LEU E 99 27.127 9.719 17.726 1.00 29.90 2hnt C +ATOM 1167 CD2 LEU E 99 29.088 8.406 17.096 1.00 29.49 2hnt C +ATOM 1168 N ASP E 100 29.732 10.789 12.159 1.00 27.30 2hnt N +ATOM 1169 HN ASP E 100 30.655 11.148 12.402 1.00 0.00 2hnt H +ATOM 1170 CA ASP E 100 29.232 10.760 10.771 1.00 26.98 2hnt C +ATOM 1171 C ASP E 100 29.469 9.332 10.256 1.00 27.22 2hnt C +ATOM 1172 O ASP E 100 30.514 8.684 10.512 1.00 27.53 2hnt O +ATOM 1173 CB ASP E 100 29.702 11.954 9.995 1.00 26.32 2hnt C +ATOM 1174 CG ASP E 100 29.150 11.898 8.590 1.00 28.58 2hnt C +ATOM 1175 OD1 ASP E 100 27.941 11.572 8.468 1.00 29.83 2hnt O +ATOM 1176 OD2 ASP E 100 29.894 12.029 7.602 1.00 29.86 2hnt O +ATOM 1177 N ARG E 101 28.467 8.806 9.553 1.00 26.49 2hnt N +ATOM 1178 HN ARG E 101 27.653 9.400 9.395 1.00 0.00 2hnt H +ATOM 1179 CA ARG E 101 28.422 7.453 8.983 1.00 25.55 2hnt C +ATOM 1180 C ARG E 101 28.463 6.418 10.131 1.00 24.68 2hnt C +ATOM 1181 O ARG E 101 29.366 5.564 10.188 1.00 24.46 2hnt O +ATOM 1182 CB ARG E 101 29.490 7.183 7.944 1.00 26.25 2hnt C +ATOM 1183 CG ARG E 101 29.871 8.370 7.069 1.00 28.61 2hnt C +ATOM 1184 CD ARG E 101 30.728 7.912 5.952 1.00 31.32 2hnt C +ATOM 1185 NE ARG E 101 31.182 8.882 4.968 1.00 34.16 2hnt N +ATOM 1186 HE ARG E 101 31.072 8.655 3.980 1.00 0.00 2hnt H +ATOM 1187 CZ ARG E 101 31.736 10.057 5.290 1.00 36.16 2hnt C +ATOM 1188 NH1 ARG E 101 31.868 10.400 6.574 1.00 36.30 2hnt N +ATOM 1189 1HH1 ARG E 101 31.436 9.829 7.301 1.00 0.00 2hnt H +ATOM 1190 2HH1 ARG E 101 32.290 11.295 6.819 1.00 0.00 2hnt H +ATOM 1191 NH2 ARG E 101 32.303 10.806 4.336 1.00 37.01 2hnt N +ATOM 1192 1HH2 ARG E 101 32.202 10.544 3.355 1.00 0.00 2hnt H +ATOM 1193 2HH2 ARG E 101 32.725 11.701 4.581 1.00 0.00 2hnt H +ATOM 1194 N ASP E 102 27.523 6.575 11.052 1.00 23.19 2hnt N +ATOM 1195 HN ASP E 102 26.847 7.329 10.930 1.00 0.00 2hnt H +ATOM 1196 CA ASP E 102 27.407 5.723 12.233 1.00 22.44 2hnt C +ATOM 1197 C ASP E 102 26.751 4.400 11.828 1.00 22.27 2hnt C +ATOM 1198 O ASP E 102 25.581 4.140 12.215 1.00 22.30 2hnt O +ATOM 1199 CB ASP E 102 26.659 6.506 13.323 1.00 22.17 2hnt C +ATOM 1200 CG ASP E 102 26.667 5.886 14.695 1.00 22.05 2hnt C +ATOM 1201 OD1 ASP E 102 27.561 5.082 15.019 1.00 23.47 2hnt O +ATOM 1202 OD2 ASP E 102 25.722 6.017 15.486 1.00 21.48 2hnt O +ATOM 1203 N ILE E 103 27.555 3.491 11.278 1.00 21.95 2hnt N +ATOM 1204 HN ILE E 103 28.552 3.687 11.192 1.00 0.00 2hnt H +ATOM 1205 CA ILE E 103 27.011 2.183 10.784 1.00 21.33 2hnt C +ATOM 1206 C ILE E 103 28.048 1.055 10.703 1.00 21.78 2hnt C +ATOM 1207 O ILE E 103 29.193 1.106 10.177 1.00 21.65 2hnt O +ATOM 1208 CB ILE E 103 26.350 2.620 9.419 1.00 17.11 2hnt C +ATOM 1209 CG1 ILE E 103 25.235 1.717 8.898 1.00 15.79 2hnt C +ATOM 1210 CG2 ILE E 103 27.468 2.880 8.373 1.00 16.20 2hnt C +ATOM 1211 CD1 ILE E 103 24.721 2.080 7.465 1.00 13.13 2hnt C +ATOM 1212 N ALA E 104 27.581 -0.084 11.193 1.00 21.89 2hnt N +ATOM 1213 HN ALA E 104 26.616 -0.064 11.523 1.00 0.00 2hnt H +ATOM 1214 CA ALA E 104 28.271 -1.361 11.320 1.00 22.63 2hnt C +ATOM 1215 C ALA E 104 27.363 -2.550 10.965 1.00 23.30 2hnt C +ATOM 1216 O ALA E 104 26.173 -2.621 11.357 1.00 23.97 2hnt O +ATOM 1217 CB ALA E 104 28.693 -1.586 12.775 1.00 22.61 2hnt C +ATOM 1218 N LEU E 105 27.995 -3.509 10.290 1.00 22.80 2hnt N +ATOM 1219 HN LEU E 105 28.989 -3.401 10.089 1.00 0.00 2hnt H +ATOM 1220 CA LEU E 105 27.299 -4.719 9.827 1.00 21.73 2hnt C +ATOM 1221 C LEU E 105 27.811 -5.867 10.657 1.00 21.38 2hnt C +ATOM 1222 O LEU E 105 29.029 -5.850 10.778 1.00 21.77 2hnt O +ATOM 1223 CB LEU E 105 27.565 -4.943 8.324 1.00 19.52 2hnt C +ATOM 1224 CG LEU E 105 26.569 -4.269 7.355 1.00 16.78 2hnt C +ATOM 1225 CD1 LEU E 105 26.776 -4.772 5.939 1.00 14.44 2hnt C +ATOM 1226 CD2 LEU E 105 25.144 -4.571 7.798 1.00 13.32 2hnt C +ATOM 1227 N MET E 106 26.972 -6.717 11.136 1.00 21.55 2hnt N +ATOM 1228 HN MET E 106 25.974 -6.550 11.006 1.00 0.00 2hnt H +ATOM 1229 CA MET E 106 27.400 -7.915 11.861 1.00 21.77 2hnt C +ATOM 1230 C MET E 106 26.989 -9.190 11.120 1.00 22.66 2hnt C +ATOM 1231 O MET E 106 25.820 -9.592 11.261 1.00 22.64 2hnt O +ATOM 1232 CB MET E 106 26.869 -7.853 13.268 1.00 20.99 2hnt C +ATOM 1233 CG MET E 106 27.557 -6.688 13.948 1.00 21.91 2hnt C +ATOM 1234 SD MET E 106 26.481 -6.366 15.372 1.00 24.52 2hnt S +ATOM 1235 CE MET E 106 26.955 -7.642 16.540 1.00 24.23 2hnt C +ATOM 1236 N LYS E 107 27.837 -9.699 10.231 1.00 23.45 2hnt N +ATOM 1237 HN LYS E 107 28.694 -9.184 10.028 1.00 0.00 2hnt H +ATOM 1238 CA LYS E 107 27.600 -10.961 9.531 1.00 24.47 2hnt C +ATOM 1239 C LYS E 107 27.463 -12.089 10.581 1.00 25.22 2hnt C +ATOM 1240 O LYS E 107 28.479 -12.470 11.190 1.00 25.39 2hnt O +ATOM 1241 CB LYS E 107 28.776 -11.455 8.667 1.00 24.49 2hnt C +ATOM 1242 CG LYS E 107 28.777 -12.983 8.584 1.00 25.56 2hnt C +ATOM 1243 CD LYS E 107 28.972 -13.513 7.168 1.00 27.82 2hnt C +ATOM 1244 CE LYS E 107 30.432 -13.422 6.771 1.00 30.53 2hnt C +ATOM 1245 NZ LYS E 107 30.758 -13.575 5.331 1.00 31.92 2hnt N +ATOM 1246 HZ1 LYS E 107 31.740 -13.514 5.064 1.00 0.00 2hnt H +ATOM 1247 HZ2 LYS E 107 30.217 -12.901 4.788 1.00 0.00 2hnt H +ATOM 1248 HZ3 LYS E 107 30.368 -14.453 4.987 1.00 0.00 2hnt H +ATOM 1249 N LEU E 108 26.275 -12.637 10.711 1.00 25.58 2hnt N +ATOM 1250 HN LEU E 108 25.494 -12.278 10.162 1.00 0.00 2hnt H +ATOM 1251 CA LEU E 108 26.055 -13.754 11.632 1.00 25.84 2hnt C +ATOM 1252 C LEU E 108 26.890 -14.963 11.153 1.00 26.54 2hnt C +ATOM 1253 O LEU E 108 27.338 -15.152 10.023 1.00 26.56 2hnt O +ATOM 1254 CB LEU E 108 24.584 -14.066 11.803 1.00 23.48 2hnt C +ATOM 1255 CG LEU E 108 23.696 -13.171 12.627 1.00 22.86 2hnt C +ATOM 1256 CD1 LEU E 108 22.378 -13.914 12.928 1.00 23.52 2hnt C +ATOM 1257 CD2 LEU E 108 24.398 -12.773 13.910 1.00 20.80 2hnt C +ATOM 1258 N LYS E 109 27.110 -15.783 12.143 1.00 27.48 2hnt N +ATOM 1259 HN LYS E 109 26.675 -15.497 13.020 1.00 0.00 2hnt H +ATOM 1260 CA LYS E 109 27.851 -17.017 12.234 1.00 28.76 2hnt C +ATOM 1261 C LYS E 109 27.088 -18.152 11.522 1.00 29.00 2hnt C +ATOM 1262 O LYS E 109 27.627 -18.960 10.763 1.00 28.97 2hnt O +ATOM 1263 CB LYS E 109 27.952 -17.460 13.728 1.00 29.45 2hnt C +ATOM 1264 CG LYS E 109 29.292 -18.196 13.908 1.00 31.15 2hnt C +ATOM 1265 CD LYS E 109 30.314 -17.527 12.979 1.00 32.47 2hnt C +ATOM 1266 CE LYS E 109 31.515 -18.389 12.643 1.00 33.98 2hnt C +ATOM 1267 NZ LYS E 109 32.623 -18.373 13.635 1.00 32.89 2hnt N +ATOM 1268 HZ1 LYS E 109 33.431 -18.953 13.409 1.00 0.00 2hnt H +ATOM 1269 HZ2 LYS E 109 32.266 -18.620 14.558 1.00 0.00 2hnt H +ATOM 1270 HZ3 LYS E 109 32.922 -17.413 13.806 1.00 0.00 2hnt H +ATOM 1271 N LYS E 110 25.835 -18.130 11.933 1.00 28.87 2hnt N +ATOM 1272 HN LYS E 110 25.521 -17.399 12.571 1.00 0.00 2hnt H +ATOM 1273 CA LYS E 110 24.893 -19.154 11.475 1.00 28.99 2hnt C +ATOM 1274 C LYS E 110 23.573 -18.483 11.095 1.00 28.19 2hnt C +ATOM 1275 O LYS E 110 22.870 -17.930 11.980 1.00 28.32 2hnt O +ATOM 1276 CB LYS E 110 24.791 -20.160 12.624 1.00 30.81 2hnt C +ATOM 1277 CG LYS E 110 24.377 -21.582 12.301 1.00 31.89 2hnt C +ATOM 1278 CD LYS E 110 24.477 -22.541 13.490 1.00 32.85 2hnt C +ATOM 1279 CE LYS E 110 23.247 -22.600 14.358 1.00 34.07 2hnt C +ATOM 1280 NZ LYS E 110 23.201 -21.545 15.408 1.00 35.23 2hnt N +ATOM 1281 HZ1 LYS E 110 22.368 -21.585 15.996 1.00 0.00 2hnt H +ATOM 1282 HZ2 LYS E 110 23.303 -20.619 14.992 1.00 0.00 2hnt H +ATOM 1283 HZ3 LYS E 110 24.046 -21.570 15.979 1.00 0.00 2hnt H +ATOM 1284 N PRO E 111 23.276 -18.609 9.795 1.00 26.85 2hnt N +ATOM 1285 CA PRO E 111 22.028 -18.093 9.214 1.00 25.54 2hnt C +ATOM 1286 C PRO E 111 20.831 -18.554 10.027 1.00 23.65 2hnt C +ATOM 1287 O PRO E 111 20.710 -19.761 10.225 1.00 23.92 2hnt O +ATOM 1288 CB PRO E 111 21.961 -18.610 7.779 1.00 25.82 2hnt C +ATOM 1289 CG PRO E 111 23.230 -19.362 7.537 1.00 26.41 2hnt C +ATOM 1290 CD PRO E 111 24.077 -19.332 8.798 1.00 26.54 2hnt C +ATOM 1291 N VAL E 112 20.098 -17.627 10.543 1.00 21.98 2hnt N +ATOM 1292 HN VAL E 112 20.383 -16.667 10.349 1.00 0.00 2hnt H +ATOM 1293 CA VAL E 112 18.899 -17.792 11.379 1.00 21.03 2hnt C +ATOM 1294 C VAL E 112 17.729 -18.278 10.491 1.00 20.42 2hnt C +ATOM 1295 O VAL E 112 17.784 -18.160 9.250 1.00 20.43 2hnt O +ATOM 1296 CB VAL E 112 18.650 -16.422 12.066 1.00 19.69 2hnt C +ATOM 1297 CG1 VAL E 112 18.434 -15.329 10.988 1.00 19.93 2hnt C +ATOM 1298 CG2 VAL E 112 17.565 -16.358 13.114 1.00 17.81 2hnt C +ATOM 1299 N ALA E 113 16.703 -18.798 11.148 1.00 19.31 2hnt N +ATOM 1300 HN ALA E 113 16.769 -18.854 12.164 1.00 0.00 2hnt H +ATOM 1301 CA ALA E 113 15.488 -19.295 10.519 1.00 18.67 2hnt C +ATOM 1302 C ALA E 113 14.308 -18.387 10.806 1.00 17.87 2hnt C +ATOM 1303 O ALA E 113 13.952 -18.133 11.965 1.00 17.66 2hnt O +ATOM 1304 CB ALA E 113 15.159 -20.715 10.991 1.00 18.40 2hnt C +ATOM 1305 N PHE E 114 13.729 -17.922 9.723 1.00 16.97 2hnt N +ATOM 1306 HN PHE E 114 14.101 -18.181 8.809 1.00 0.00 2hnt H +ATOM 1307 CA PHE E 114 12.571 -17.047 9.795 1.00 16.51 2hnt C +ATOM 1308 C PHE E 114 11.410 -17.824 10.408 1.00 16.86 2hnt C +ATOM 1309 O PHE E 114 11.287 -19.044 10.219 1.00 16.62 2hnt O +ATOM 1310 CB PHE E 114 12.222 -16.518 8.406 1.00 14.90 2hnt C +ATOM 1311 CG PHE E 114 13.381 -15.746 7.773 1.00 11.75 2hnt C +ATOM 1312 CD1 PHE E 114 14.334 -15.126 8.592 1.00 11.52 2hnt C +ATOM 1313 CD2 PHE E 114 13.490 -15.663 6.382 1.00 10.00 2hnt C +ATOM 1314 CE1 PHE E 114 15.405 -14.433 8.018 1.00 11.41 2hnt C +ATOM 1315 CE2 PHE E 114 14.563 -14.972 5.807 1.00 11.72 2hnt C +ATOM 1316 CZ PHE E 114 15.521 -14.359 6.625 1.00 13.01 2hnt C +ATOM 1317 N SER E 115 10.632 -17.063 11.126 1.00 17.63 2hnt N +ATOM 1318 HN SER E 115 10.871 -16.074 11.191 1.00 0.00 2hnt H +ATOM 1319 CA SER E 115 9.443 -17.519 11.845 1.00 17.61 2hnt C +ATOM 1320 C SER E 115 8.493 -16.330 11.914 1.00 17.67 2hnt C +ATOM 1321 O SER E 115 8.698 -15.315 11.236 1.00 17.91 2hnt O +ATOM 1322 CB SER E 115 9.831 -18.034 13.234 1.00 14.99 2hnt C +ATOM 1323 OG SER E 115 9.618 -17.026 14.207 1.00 16.92 2hnt O +ATOM 1324 HG SER E 115 9.859 -17.345 15.069 1.00 0.00 2hnt H +ATOM 1325 N ASP E 116 7.451 -16.468 12.697 1.00 17.62 2hnt N +ATOM 1326 HN ASP E 116 7.324 -17.338 13.214 1.00 0.00 2hnt H +ATOM 1327 CA ASP E 116 6.463 -15.392 12.843 1.00 17.37 2hnt C +ATOM 1328 C ASP E 116 6.971 -14.291 13.787 1.00 18.71 2hnt C +ATOM 1329 O ASP E 116 6.216 -13.408 14.216 1.00 20.11 2hnt O +ATOM 1330 CB ASP E 116 5.158 -15.930 13.412 1.00 14.36 2hnt C +ATOM 1331 CG ASP E 116 4.482 -16.967 12.518 1.00 14.10 2hnt C +ATOM 1332 OD1 ASP E 116 4.945 -17.213 11.338 1.00 11.49 2hnt O +ATOM 1333 OD2 ASP E 116 3.446 -17.594 12.950 1.00 15.51 2hnt O +ATOM 1334 N TYR E 117 8.246 -14.348 14.114 1.00 18.63 2hnt N +ATOM 1335 HN TYR E 117 8.820 -15.113 13.759 1.00 0.00 2hnt H +ATOM 1336 CA TYR E 117 8.857 -13.327 14.983 1.00 18.86 2hnt C +ATOM 1337 C TYR E 117 10.295 -13.053 14.542 1.00 18.24 2hnt C +ATOM 1338 O TYR E 117 11.051 -12.350 15.221 1.00 18.95 2hnt O +ATOM 1339 CB TYR E 117 8.848 -13.771 16.448 1.00 21.12 2hnt C +ATOM 1340 CG TYR E 117 7.537 -14.437 16.885 1.00 22.97 2hnt C +ATOM 1341 CD1 TYR E 117 7.297 -15.777 16.567 1.00 23.20 2hnt C +ATOM 1342 CD2 TYR E 117 6.578 -13.711 17.610 1.00 24.85 2hnt C +ATOM 1343 CE1 TYR E 117 6.110 -16.395 16.976 1.00 24.30 2hnt C +ATOM 1344 CE2 TYR E 117 5.390 -14.330 18.020 1.00 25.15 2hnt C +ATOM 1345 CZ TYR E 117 5.157 -15.673 17.704 1.00 25.22 2hnt C +ATOM 1346 OH TYR E 117 4.007 -16.277 18.107 1.00 25.00 2hnt O +ATOM 1347 HH TYR E 117 3.360 -15.787 18.601 1.00 0.00 2hnt H +ATOM 1348 N ILE E 118 10.629 -13.622 13.411 1.00 16.53 2hnt N +ATOM 1349 HN ILE E 118 9.942 -14.211 12.940 1.00 0.00 2hnt H +ATOM 1350 CA ILE E 118 11.946 -13.450 12.793 1.00 15.75 2hnt C +ATOM 1351 C ILE E 118 11.710 -13.310 11.302 1.00 15.56 2hnt C +ATOM 1352 O ILE E 118 11.113 -14.188 10.659 1.00 16.37 2hnt O +ATOM 1353 CB ILE E 118 12.843 -14.634 13.162 1.00 14.56 2hnt C +ATOM 1354 CG1 ILE E 118 13.632 -14.391 14.456 1.00 10.83 2hnt C +ATOM 1355 CG2 ILE E 118 13.888 -14.961 12.092 1.00 14.45 2hnt C +ATOM 1356 CD1 ILE E 118 12.985 -15.031 15.688 1.00 10.00 2hnt C +ATOM 1357 N HIS E 119 12.184 -12.205 10.782 1.00 15.26 2hnt N +ATOM 1358 HN HIS E 119 12.741 -11.575 11.360 1.00 0.00 2hnt H +ATOM 1359 CA HIS E 119 11.928 -11.865 9.397 1.00 14.98 2hnt C +ATOM 1360 C HIS E 119 12.637 -10.573 9.004 1.00 13.99 2hnt C +ATOM 1361 O HIS E 119 12.516 -9.554 9.702 1.00 13.71 2hnt O +ATOM 1362 CB HIS E 119 10.429 -11.665 9.232 1.00 17.60 2hnt C +ATOM 1363 CG HIS E 119 10.014 -11.755 7.787 1.00 18.89 2hnt C +ATOM 1364 ND1 HIS E 119 9.476 -12.915 7.257 1.00 19.43 2hnt N +ATOM 1365 HD1 HIS E 119 9.298 -13.782 7.764 1.00 0.00 2hnt H +ATOM 1366 CD2 HIS E 119 10.073 -10.849 6.788 1.00 18.18 2hnt C +ATOM 1367 CE1 HIS E 119 9.235 -12.698 5.981 1.00 18.28 2hnt C +ATOM 1368 NE2 HIS E 119 9.588 -11.469 5.684 1.00 18.35 2hnt N +ATOM 1369 HE2 HIS E 119 9.509 -11.044 4.760 1.00 0.00 2hnt H +ATOM 1370 N PRO E 120 13.367 -10.598 7.879 1.00 13.33 2hnt N +ATOM 1371 CA PRO E 120 14.124 -9.454 7.397 1.00 12.96 2hnt C +ATOM 1372 C PRO E 120 13.297 -8.202 7.279 1.00 12.91 2hnt C +ATOM 1373 O PRO E 120 12.045 -8.251 7.483 1.00 13.15 2hnt O +ATOM 1374 CB PRO E 120 14.677 -9.900 6.066 1.00 12.90 2hnt C +ATOM 1375 CG PRO E 120 14.252 -11.339 5.847 1.00 12.94 2hnt C +ATOM 1376 CD PRO E 120 13.450 -11.788 7.028 1.00 13.32 2hnt C +ATOM 1377 N VAL E 121 14.031 -7.160 6.955 1.00 12.16 2hnt N +ATOM 1378 HN VAL E 121 15.040 -7.296 6.889 1.00 0.00 2hnt H +ATOM 1379 CA VAL E 121 13.510 -5.823 6.682 1.00 11.07 2hnt C +ATOM 1380 C VAL E 121 14.114 -5.395 5.350 1.00 10.78 2hnt C +ATOM 1381 O VAL E 121 15.126 -5.968 4.914 1.00 10.00 2hnt O +ATOM 1382 CB VAL E 121 13.910 -4.857 7.802 1.00 11.73 2hnt C +ATOM 1383 CG1 VAL E 121 15.369 -4.412 7.709 1.00 10.70 2hnt C +ATOM 1384 CG2 VAL E 121 13.081 -3.567 7.815 1.00 11.98 2hnt C +ATOM 1385 N CYS E 122 13.474 -4.415 4.760 1.00 11.48 2hnt N +ATOM 1386 HN CYS E 122 12.675 -4.001 5.240 1.00 0.00 2hnt H +ATOM 1387 CA CYS E 122 13.849 -3.884 3.445 1.00 11.94 2hnt C +ATOM 1388 C CYS E 122 14.714 -2.637 3.568 1.00 12.16 2hnt C +ATOM 1389 O CYS E 122 14.624 -1.866 4.509 1.00 11.39 2hnt O +ATOM 1390 CB CYS E 122 12.588 -3.453 2.686 1.00 14.54 2hnt C +ATOM 1391 SG CYS E 122 11.364 -4.827 2.439 1.00 15.86 2hnt S +ATOM 1392 N LEU E 123 15.600 -2.582 2.635 1.00 13.58 2hnt N +ATOM 1393 HN LEU E 123 15.671 -3.394 2.022 1.00 0.00 2hnt H +ATOM 1394 CA LEU E 123 16.524 -1.463 2.363 1.00 15.73 2hnt C +ATOM 1395 C LEU E 123 15.848 -0.805 1.140 1.00 17.42 2hnt C +ATOM 1396 O LEU E 123 15.134 -1.448 0.321 1.00 17.99 2hnt O +ATOM 1397 CB LEU E 123 17.946 -1.989 2.273 1.00 15.41 2hnt C +ATOM 1398 CG LEU E 123 18.738 -2.743 3.338 1.00 13.62 2hnt C +ATOM 1399 CD1 LEU E 123 20.125 -3.051 2.768 1.00 12.69 2hnt C +ATOM 1400 CD2 LEU E 123 18.878 -2.016 4.656 1.00 10.00 2hnt C +ATOM 1401 N PRO E 124 15.934 0.502 1.042 1.00 18.83 2hnt N +ATOM 1402 CA PRO E 124 15.150 1.196 0.011 1.00 19.88 2hnt C +ATOM 1403 C PRO E 124 15.974 1.303 -1.264 1.00 21.07 2hnt C +ATOM 1404 O PRO E 124 17.216 1.208 -1.196 1.00 22.28 2hnt O +ATOM 1405 CB PRO E 124 14.891 2.577 0.597 1.00 19.75 2hnt C +ATOM 1406 CG PRO E 124 15.795 2.721 1.778 1.00 19.60 2hnt C +ATOM 1407 CD PRO E 124 16.551 1.429 1.992 1.00 19.25 2hnt C +ATOM 1408 N ASP E 125 15.282 1.750 -2.274 1.00 21.52 2hnt N +ATOM 1409 HN ASP E 125 14.288 1.931 -2.131 1.00 0.00 2hnt H +ATOM 1410 CA ASP E 125 15.846 2.009 -3.607 1.00 22.76 2hnt C +ATOM 1411 C ASP E 125 15.726 3.525 -3.798 1.00 23.09 2hnt C +ATOM 1412 O ASP E 125 15.128 4.148 -2.901 1.00 23.32 2hnt O +ATOM 1413 CB ASP E 125 15.069 1.163 -4.613 1.00 25.48 2hnt C +ATOM 1414 CG ASP E 125 13.562 1.289 -4.489 1.00 26.89 2hnt C +ATOM 1415 OD1 ASP E 125 12.888 1.004 -3.482 1.00 25.66 2hnt O +ATOM 1416 OD2 ASP E 125 13.034 1.686 -5.562 1.00 29.03 2hnt O +ATOM 1417 N ARG E 126 16.341 4.075 -4.830 1.00 23.37 2hnt N +ATOM 1418 HN ARG E 126 16.885 3.476 -5.452 1.00 0.00 2hnt H +ATOM 1419 CA ARG E 126 16.273 5.514 -5.118 1.00 23.10 2hnt C +ATOM 1420 C ARG E 126 14.818 5.978 -5.160 1.00 23.27 2hnt C +ATOM 1421 O ARG E 126 14.506 6.963 -4.431 1.00 23.53 2hnt O +ATOM 1422 CB ARG E 126 17.106 5.943 -6.315 1.00 21.32 2hnt C +ATOM 1423 CG ARG E 126 17.067 7.446 -6.573 0.01 22.13 2hnt C +ATOM 1424 CD ARG E 126 17.985 7.872 -7.665 0.01 22.27 2hnt C +ATOM 1425 NE ARG E 126 17.902 9.309 -7.897 0.01 22.55 2hnt N +ATOM 1426 HE ARG E 126 17.263 9.850 -7.314 1.00 0.00 2hnt H +ATOM 1427 CZ ARG E 126 18.607 9.962 -8.821 0.01 22.66 2hnt C +ATOM 1428 NH1 ARG E 126 19.468 9.335 -9.617 0.01 22.72 2hnt N +ATOM 1429 1HH1 ARG E 126 20.007 9.835 -10.324 1.00 0.00 2hnt H +ATOM 1430 2HH1 ARG E 126 19.602 8.330 -9.508 1.00 0.00 2hnt H +ATOM 1431 NH2 ARG E 126 18.432 11.276 -8.963 0.01 22.71 2hnt N +ATOM 1432 1HH2 ARG E 126 18.971 11.776 -9.670 1.00 0.00 2hnt H +ATOM 1433 2HH2 ARG E 126 17.772 11.757 -8.352 1.00 0.00 2hnt H +ATOM 1434 N GLU E 127 13.865 5.255 -5.727 1.00 23.20 2hnt N +ATOM 1435 HN GLU E 127 14.088 4.363 -6.169 1.00 0.00 2hnt H +ATOM 1436 CA GLU E 127 12.483 5.752 -5.713 1.00 23.78 2hnt C +ATOM 1437 C GLU E 127 11.791 5.768 -4.363 1.00 23.77 2hnt C +ATOM 1438 O GLU E 127 11.066 6.779 -4.158 1.00 23.91 2hnt O +ATOM 1439 CB GLU E 127 11.578 5.119 -6.747 1.00 28.04 2hnt C +ATOM 1440 CG GLU E 127 12.117 4.704 -8.114 1.00 34.19 2hnt C +ATOM 1441 CD GLU E 127 12.907 5.716 -8.898 1.00 38.26 2hnt C +ATOM 1442 OE1 GLU E 127 12.684 6.925 -8.756 1.00 39.90 2hnt O +ATOM 1443 OE2 GLU E 127 13.791 5.240 -9.679 1.00 40.33 2hnt O +ATOM 1444 N THR E 128 11.920 4.800 -3.471 1.00 23.25 2hnt N +ATOM 1445 HN THR E 128 12.521 4.010 -3.706 1.00 0.00 2hnt H +ATOM 1446 CA THR E 128 11.250 4.791 -2.159 1.00 23.37 2hnt C +ATOM 1447 C THR E 128 11.775 5.846 -1.168 1.00 23.24 2hnt C +ATOM 1448 O THR E 128 11.050 6.334 -0.258 1.00 22.78 2hnt O +ATOM 1449 CB THR E 128 11.278 3.375 -1.430 1.00 23.36 2hnt C +ATOM 1450 OG1 THR E 128 11.071 2.358 -2.475 1.00 24.62 2hnt O +ATOM 1451 HG1 THR E 128 11.088 1.513 -2.040 1.00 0.00 2hnt H +ATOM 1452 CG2 THR E 128 10.292 3.172 -0.287 1.00 20.93 2hnt C +ATOM 1453 N ALA E 129 13.063 6.138 -1.331 1.00 22.85 2hnt N +ATOM 1454 HN ALA E 129 13.586 5.653 -2.060 1.00 0.00 2hnt H +ATOM 1455 CA ALA E 129 13.768 7.137 -0.498 1.00 22.28 2hnt C +ATOM 1456 C ALA E 129 13.379 8.573 -0.877 1.00 21.56 2hnt C +ATOM 1457 O ALA E 129 12.963 9.367 0.008 1.00 21.33 2hnt O +ATOM 1458 CB ALA E 129 15.274 6.936 -0.557 1.00 22.97 2hnt C +ATOM 1459 N ALA E 129A 13.485 8.826 -2.185 1.00 20.43 2hnt N +ATOM 1460 HN ALA E 129A 13.836 8.102 -2.812 1.00 0.00 2hnt H +ATOM 1461 CA ALA E 129A 13.100 10.139 -2.732 1.00 19.20 2hnt C +ATOM 1462 C ALA E 129A 11.679 10.557 -2.354 1.00 18.76 2hnt C +ATOM 1463 O ALA E 129A 11.408 11.692 -1.875 1.00 18.27 2hnt O +ATOM 1464 CB ALA E 129A 13.273 10.094 -4.237 1.00 18.14 2hnt C +ATOM 1465 N SER E 129B 10.784 9.559 -2.429 1.00 18.54 2hnt N +ATOM 1466 HN SER E 129B 11.104 8.619 -2.664 1.00 0.00 2hnt H +ATOM 1467 CA SER E 129B 9.365 9.787 -2.183 1.00 18.10 2hnt C +ATOM 1468 C SER E 129B 8.925 9.798 -0.727 1.00 17.21 2hnt C +ATOM 1469 O SER E 129B 7.869 10.439 -0.484 1.00 16.75 2hnt O +ATOM 1470 CB SER E 129B 8.346 8.910 -2.903 1.00 20.30 2hnt C +ATOM 1471 OG SER E 129B 8.712 7.612 -3.289 1.00 22.88 2hnt O +ATOM 1472 HG SER E 129B 8.077 7.066 -3.737 1.00 0.00 2hnt H +ATOM 1473 N LEU E 129C 9.759 9.109 0.057 1.00 16.52 2hnt N +ATOM 1474 HN LEU E 129C 10.654 8.758 -0.283 1.00 0.00 2hnt H +ATOM 1475 CA LEU E 129C 9.303 8.882 1.462 1.00 15.34 2hnt C +ATOM 1476 C LEU E 129C 9.951 9.820 2.446 1.00 14.77 2hnt C +ATOM 1477 O LEU E 129C 9.330 10.326 3.408 1.00 15.38 2hnt O +ATOM 1478 CB LEU E 129C 9.455 7.360 1.681 1.00 13.10 2hnt C +ATOM 1479 CG LEU E 129C 8.276 6.504 1.198 1.00 11.91 2hnt C +ATOM 1480 CD1 LEU E 129C 8.701 5.071 0.888 1.00 11.01 2hnt C +ATOM 1481 CD2 LEU E 129C 7.150 6.496 2.239 1.00 10.13 2hnt C +ATOM 1482 N LEU E 130 11.239 9.979 2.207 1.00 13.59 2hnt N +ATOM 1483 HN LEU E 130 11.633 9.496 1.399 1.00 0.00 2hnt H +ATOM 1484 CA LEU E 130 12.146 10.799 3.018 1.00 12.08 2hnt C +ATOM 1485 C LEU E 130 11.739 12.260 3.001 1.00 11.19 2hnt C +ATOM 1486 O LEU E 130 12.318 13.019 2.191 1.00 10.00 2hnt O +ATOM 1487 CB LEU E 130 13.547 10.566 2.405 1.00 12.13 2hnt C +ATOM 1488 CG LEU E 130 14.273 9.541 3.305 1.00 12.47 2hnt C +ATOM 1489 CD1 LEU E 130 15.556 9.127 2.599 1.00 11.45 2hnt C +ATOM 1490 CD2 LEU E 130 14.293 10.226 4.684 1.00 10.00 2hnt C +ATOM 1491 N GLN E 131 10.752 12.469 3.900 1.00 11.05 2hnt N +ATOM 1492 HN GLN E 131 10.417 11.749 4.540 1.00 0.00 2hnt H +ATOM 1493 CA GLN E 131 10.211 13.829 3.866 1.00 11.70 2hnt C +ATOM 1494 C GLN E 131 9.537 14.368 5.093 1.00 11.97 2hnt C +ATOM 1495 O GLN E 131 8.833 13.682 5.828 1.00 12.00 2hnt O +ATOM 1496 CB GLN E 131 9.233 13.930 2.697 1.00 14.30 2hnt C +ATOM 1497 CG GLN E 131 10.071 14.175 1.431 1.00 18.33 2hnt C +ATOM 1498 CD GLN E 131 8.999 14.231 0.350 1.00 21.05 2hnt C +ATOM 1499 OE1 GLN E 131 8.658 15.331 -0.059 1.00 22.14 2hnt O +ATOM 1500 NE2 GLN E 131 8.360 13.062 0.298 1.00 22.29 2hnt N +ATOM 1501 1HE2 GLN E 131 8.645 12.144 0.639 1.00 0.00 2hnt H +ATOM 1502 2HE2 GLN E 131 7.642 13.099 -0.426 1.00 0.00 2hnt H +ATOM 1503 N ALA E 132 9.662 15.694 5.058 1.00 12.06 2hnt N +ATOM 1504 HN ALA E 132 10.086 16.135 4.242 1.00 0.00 2hnt H +ATOM 1505 CA ALA E 132 9.205 16.526 6.164 1.00 12.70 2hnt C +ATOM 1506 C ALA E 132 7.784 16.279 6.562 1.00 13.59 2hnt C +ATOM 1507 O ALA E 132 6.898 16.484 5.748 1.00 14.69 2hnt O +ATOM 1508 CB ALA E 132 9.506 17.971 5.827 1.00 13.92 2hnt C +ATOM 1509 N GLY E 133 7.574 15.873 7.781 1.00 14.60 2hnt N +ATOM 1510 HN GLY E 133 8.398 15.714 8.361 1.00 0.00 2hnt H +ATOM 1511 CA GLY E 133 6.276 15.623 8.399 1.00 15.00 2hnt C +ATOM 1512 C GLY E 133 5.883 14.159 8.187 1.00 15.25 2hnt C +ATOM 1513 O GLY E 133 4.916 13.790 8.894 1.00 15.12 2hnt O +ATOM 1514 N TYR E 134 6.638 13.507 7.317 1.00 14.82 2hnt N +ATOM 1515 HN TYR E 134 7.380 14.000 6.820 1.00 0.00 2hnt H +ATOM 1516 CA TYR E 134 6.414 12.078 7.062 1.00 15.43 2hnt C +ATOM 1517 C TYR E 134 6.983 11.242 8.220 1.00 15.65 2hnt C +ATOM 1518 O TYR E 134 8.182 11.208 8.494 1.00 15.27 2hnt O +ATOM 1519 CB TYR E 134 7.111 11.622 5.766 1.00 15.80 2hnt C +ATOM 1520 CG TYR E 134 6.326 12.054 4.545 1.00 16.69 2hnt C +ATOM 1521 CD1 TYR E 134 5.186 12.874 4.558 1.00 16.47 2hnt C +ATOM 1522 CD2 TYR E 134 6.875 11.700 3.319 1.00 17.27 2hnt C +ATOM 1523 CE1 TYR E 134 4.596 13.265 3.367 1.00 16.30 2hnt C +ATOM 1524 CE2 TYR E 134 6.247 12.027 2.126 1.00 17.79 2hnt C +ATOM 1525 CZ TYR E 134 5.112 12.825 2.140 1.00 17.16 2hnt C +ATOM 1526 OH TYR E 134 4.579 13.034 0.882 1.00 16.11 2hnt O +ATOM 1527 HH TYR E 134 3.802 13.580 0.892 1.00 0.00 2hnt H +ATOM 1528 N LYS E 135 6.068 10.571 8.871 1.00 16.30 2hnt N +ATOM 1529 HN LYS E 135 5.111 10.645 8.525 1.00 0.00 2hnt H +ATOM 1530 CA LYS E 135 6.275 9.741 10.024 1.00 17.14 2hnt C +ATOM 1531 C LYS E 135 6.963 8.396 9.757 1.00 18.25 2hnt C +ATOM 1532 O LYS E 135 6.497 7.643 8.917 1.00 18.08 2hnt O +ATOM 1533 CB LYS E 135 5.035 9.369 10.847 1.00 15.26 2hnt C +ATOM 1534 CG LYS E 135 4.358 10.636 11.361 1.00 14.85 2hnt C +ATOM 1535 CD LYS E 135 3.435 10.248 12.504 1.00 13.86 2hnt C +ATOM 1536 CE LYS E 135 2.826 11.563 12.992 1.00 13.28 2hnt C +ATOM 1537 NZ LYS E 135 1.870 11.119 14.025 1.00 14.99 2hnt N +ATOM 1538 HZ1 LYS E 135 1.464 11.996 14.351 1.00 0.00 2hnt H +ATOM 1539 HZ2 LYS E 135 2.275 10.538 14.759 1.00 0.00 2hnt H +ATOM 1540 HZ3 LYS E 135 1.192 10.426 13.709 1.00 0.00 2hnt H +ATOM 1541 N GLY E 136 7.922 8.203 10.676 1.00 18.85 2hnt N +ATOM 1542 HN GLY E 136 8.100 8.982 11.311 1.00 0.00 2hnt H +ATOM 1543 CA GLY E 136 8.736 7.018 10.874 1.00 18.81 2hnt C +ATOM 1544 C GLY E 136 8.392 6.386 12.251 1.00 18.60 2hnt C +ATOM 1545 O GLY E 136 7.898 7.041 13.205 1.00 17.42 2hnt O +ATOM 1546 N ARG E 137 8.652 5.068 12.273 1.00 18.66 2hnt N +ATOM 1547 HN ARG E 137 9.032 4.555 11.478 1.00 0.00 2hnt H +ATOM 1548 CA ARG E 137 8.328 4.439 13.575 1.00 19.85 2hnt C +ATOM 1549 C ARG E 137 9.623 4.015 14.236 1.00 20.26 2hnt C +ATOM 1550 O ARG E 137 10.500 3.519 13.515 1.00 21.18 2hnt O +ATOM 1551 CB ARG E 137 7.238 3.394 13.474 1.00 21.12 2hnt C +ATOM 1552 CG ARG E 137 7.150 2.412 14.645 1.00 22.08 2hnt C +ATOM 1553 CD ARG E 137 5.704 2.158 14.955 1.00 22.01 2hnt C +ATOM 1554 NE ARG E 137 5.171 1.246 13.968 1.00 21.61 2hnt N +ATOM 1555 HE ARG E 137 5.854 0.862 13.315 1.00 0.00 2hnt H +ATOM 1556 CZ ARG E 137 3.929 0.838 13.790 1.00 20.71 2hnt C +ATOM 1557 NH1 ARG E 137 2.909 1.232 14.527 1.00 19.74 2hnt N +ATOM 1558 1HH1 ARG E 137 1.949 0.917 14.389 1.00 0.00 2hnt H +ATOM 1559 2HH1 ARG E 137 3.057 1.946 15.241 1.00 0.00 2hnt H +ATOM 1560 NH2 ARG E 137 3.733 -0.104 12.848 1.00 21.70 2hnt N +ATOM 1561 1HH2 ARG E 137 2.773 -0.419 12.710 1.00 0.00 2hnt H +ATOM 1562 2HH2 ARG E 137 4.522 -0.409 12.278 1.00 0.00 2hnt H +ATOM 1563 N VAL E 138 9.754 4.222 15.518 1.00 20.25 2hnt N +ATOM 1564 HN VAL E 138 8.983 4.657 16.025 1.00 0.00 2hnt H +ATOM 1565 CA VAL E 138 10.984 3.848 16.269 1.00 20.85 2hnt C +ATOM 1566 C VAL E 138 10.672 2.901 17.430 1.00 20.55 2hnt C +ATOM 1567 O VAL E 138 9.706 3.022 18.209 1.00 20.29 2hnt O +ATOM 1568 CB VAL E 138 11.718 5.189 16.542 1.00 21.10 2hnt C +ATOM 1569 CG1 VAL E 138 13.124 5.097 17.110 1.00 20.35 2hnt C +ATOM 1570 CG2 VAL E 138 11.801 5.985 15.234 1.00 20.71 2hnt C +ATOM 1571 N THR E 139 11.527 1.898 17.591 1.00 20.58 2hnt N +ATOM 1572 HN THR E 139 12.333 1.844 16.969 1.00 0.00 2hnt H +ATOM 1573 CA THR E 139 11.369 0.858 18.625 1.00 20.65 2hnt C +ATOM 1574 C THR E 139 12.628 0.482 19.400 1.00 20.68 2hnt C +ATOM 1575 O THR E 139 13.725 0.391 18.837 1.00 20.25 2hnt O +ATOM 1576 CB THR E 139 10.898 -0.509 17.955 1.00 19.22 2hnt C +ATOM 1577 OG1 THR E 139 11.870 -0.664 16.886 1.00 16.99 2hnt O +ATOM 1578 HG1 THR E 139 12.747 -0.680 17.251 1.00 0.00 2hnt H +ATOM 1579 CG2 THR E 139 9.491 -0.483 17.370 1.00 21.76 2hnt C +ATOM 1580 N GLY E 140 12.398 0.120 20.654 1.00 21.32 2hnt N +ATOM 1581 HN GLY E 140 11.452 0.168 21.032 1.00 0.00 2hnt H +ATOM 1582 CA GLY E 140 13.495 -0.347 21.495 1.00 22.49 2hnt C +ATOM 1583 C GLY E 140 13.183 -0.575 22.977 1.00 23.35 2hnt C +ATOM 1584 O GLY E 140 12.093 -0.483 23.594 1.00 23.21 2hnt O +ATOM 1585 N TRP E 141 14.370 -0.820 23.584 1.00 23.72 2hnt N +ATOM 1586 HN TRP E 141 15.227 -0.810 23.031 1.00 0.00 2hnt H +ATOM 1587 CA TRP E 141 14.444 -1.099 25.018 1.00 23.72 2hnt C +ATOM 1588 C TRP E 141 15.236 -0.070 25.808 1.00 24.03 2hnt C +ATOM 1589 O TRP E 141 15.439 -0.479 26.955 1.00 24.00 2hnt O +ATOM 1590 CB TRP E 141 14.994 -2.496 25.296 1.00 21.97 2hnt C +ATOM 1591 CG TRP E 141 14.039 -3.638 25.290 1.00 19.24 2hnt C +ATOM 1592 CD1 TRP E 141 13.187 -4.068 26.272 1.00 19.78 2hnt C +ATOM 1593 CD2 TRP E 141 13.870 -4.540 24.204 1.00 17.82 2hnt C +ATOM 1594 NE1 TRP E 141 12.512 -5.222 25.909 1.00 19.51 2hnt N +ATOM 1595 HE1 TRP E 141 11.859 -5.756 26.482 1.00 0.00 2hnt H +ATOM 1596 CE2 TRP E 141 12.901 -5.502 24.620 1.00 19.28 2hnt C +ATOM 1597 CE3 TRP E 141 14.386 -4.562 22.921 1.00 17.02 2hnt C +ATOM 1598 CZ2 TRP E 141 12.455 -6.524 23.781 1.00 18.15 2hnt C +ATOM 1599 CZ3 TRP E 141 13.893 -5.535 22.056 1.00 17.82 2hnt C +ATOM 1600 CH2 TRP E 141 12.971 -6.496 22.481 1.00 18.16 2hnt C +ATOM 1601 N GLY E 142 15.686 1.026 25.247 1.00 24.72 2hnt N +ATOM 1602 HN GLY E 142 15.485 1.181 24.259 1.00 0.00 2hnt H +ATOM 1603 CA GLY E 142 16.473 2.054 25.974 1.00 24.76 2hnt C +ATOM 1604 C GLY E 142 15.589 2.412 27.198 1.00 25.04 2hnt C +ATOM 1605 O GLY E 142 14.475 1.810 27.234 1.00 25.08 2hnt O +TER 1606 GLY E 142 +ATOM 1606 N PRO F 152 13.165 -1.312 30.009 1.00 43.10 2hnt N +ATOM 1607 HN1 PRO F 152 13.691 -0.609 30.528 1.00 0.00 2hnt H +ATOM 1608 HN2 PRO F 152 13.383 -2.131 30.577 1.00 0.00 2hnt H +ATOM 1609 CA PRO F 152 11.718 -1.019 30.031 1.00 43.17 2hnt C +ATOM 1610 C PRO F 152 11.053 -2.233 30.684 1.00 43.08 2hnt C +ATOM 1611 O PRO F 152 11.622 -2.717 31.685 1.00 43.69 2hnt O +ATOM 1612 CB PRO F 152 11.320 -0.820 28.576 1.00 43.08 2hnt C +ATOM 1613 CG PRO F 152 12.525 -1.075 27.736 1.00 43.24 2hnt C +ATOM 1614 CD PRO F 152 13.681 -1.460 28.653 1.00 43.19 2hnt C +ATOM 1615 N SER F 153 10.005 -2.746 30.087 1.00 42.56 2hnt N +ATOM 1616 HN SER F 153 9.656 -2.244 29.270 1.00 0.00 2hnt H +ATOM 1617 CA SER F 153 9.282 -3.958 30.464 1.00 41.69 2hnt C +ATOM 1618 C SER F 153 8.766 -4.701 29.223 1.00 41.21 2hnt C +ATOM 1619 O SER F 153 8.552 -5.932 29.301 1.00 41.99 2hnt O +ATOM 1620 CB SER F 153 8.144 -3.705 31.434 1.00 42.71 2hnt C +ATOM 1621 OG SER F 153 7.505 -4.924 31.799 1.00 43.78 2hnt O +ATOM 1622 HG SER F 153 6.792 -4.766 32.407 1.00 0.00 2hnt H +ATOM 1623 N VAL F 154 8.535 -4.038 28.092 1.00 39.50 2hnt N +ATOM 1624 HN VAL F 154 8.710 -3.033 28.076 1.00 0.00 2hnt H +ATOM 1625 CA VAL F 154 8.040 -4.680 26.862 1.00 37.38 2hnt C +ATOM 1626 C VAL F 154 8.674 -3.959 25.666 1.00 35.89 2hnt C +ATOM 1627 O VAL F 154 9.014 -2.787 25.958 1.00 35.87 2hnt O +ATOM 1628 CB VAL F 154 6.504 -4.537 26.795 1.00 36.80 2hnt C +ATOM 1629 CG1 VAL F 154 6.002 -5.321 25.591 1.00 37.17 2hnt C +ATOM 1630 CG2 VAL F 154 5.757 -4.885 28.061 1.00 36.25 2hnt C +ATOM 1631 N LEU F 155 8.768 -4.554 24.474 1.00 34.30 2hnt N +ATOM 1632 HN LEU F 155 8.449 -5.511 24.324 1.00 0.00 2hnt H +ATOM 1633 CA LEU F 155 9.361 -3.748 23.382 1.00 33.03 2hnt C +ATOM 1634 C LEU F 155 8.508 -2.471 23.264 1.00 32.48 2hnt C +ATOM 1635 O LEU F 155 7.272 -2.527 23.533 1.00 32.91 2hnt O +ATOM 1636 CB LEU F 155 9.662 -4.424 22.057 1.00 30.79 2hnt C +ATOM 1637 CG LEU F 155 10.402 -3.486 21.096 1.00 30.99 2hnt C +ATOM 1638 CD1 LEU F 155 11.813 -3.166 21.583 1.00 30.25 2hnt C +ATOM 1639 CD2 LEU F 155 10.515 -4.067 19.686 1.00 31.09 2hnt C +ATOM 1640 N GLN F 156 9.184 -1.366 22.928 1.00 30.91 2hnt N +ATOM 1641 HN GLN F 156 10.182 -1.400 22.722 1.00 0.00 2hnt H +ATOM 1642 CA GLN F 156 8.425 -0.081 22.865 1.00 29.05 2hnt C +ATOM 1643 C GLN F 156 8.436 0.502 21.467 1.00 27.94 2hnt C +ATOM 1644 O GLN F 156 9.399 0.379 20.680 1.00 28.23 2hnt O +ATOM 1645 CB GLN F 156 8.904 0.901 23.933 1.00 28.45 2hnt C +ATOM 1646 CG GLN F 156 8.867 0.341 25.350 1.00 26.33 2hnt C +ATOM 1647 CD GLN F 156 7.457 0.384 25.883 1.00 25.85 2hnt C +ATOM 1648 OE1 GLN F 156 7.048 1.491 26.199 1.00 25.55 2hnt O +ATOM 1649 NE2 GLN F 156 6.723 -0.720 25.859 1.00 25.30 2hnt N +ATOM 1650 1HE2 GLN F 156 5.769 -0.691 26.220 1.00 0.00 2hnt H +ATOM 1651 2HE2 GLN F 156 7.064 -1.644 25.595 1.00 0.00 2hnt H +ATOM 1652 N VAL F 157 7.332 1.181 21.168 1.00 26.48 2hnt N +ATOM 1653 HN VAL F 157 6.583 1.316 21.847 1.00 0.00 2hnt H +ATOM 1654 CA VAL F 157 7.250 1.730 19.796 1.00 25.07 2hnt C +ATOM 1655 C VAL F 157 6.881 3.187 19.828 1.00 23.21 2hnt C +ATOM 1656 O VAL F 157 6.052 3.609 20.621 1.00 22.79 2hnt O +ATOM 1657 CB VAL F 157 6.385 0.744 18.982 1.00 27.22 2hnt C +ATOM 1658 CG1 VAL F 157 6.073 1.243 17.564 1.00 27.46 2hnt C +ATOM 1659 CG2 VAL F 157 7.101 -0.604 18.877 1.00 26.99 2hnt C +ATOM 1660 N VAL F 158 7.421 3.916 18.883 1.00 22.39 2hnt N +ATOM 1661 HN VAL F 158 7.988 3.453 18.173 1.00 0.00 2hnt H +ATOM 1662 CA VAL F 158 7.242 5.400 18.801 1.00 21.32 2hnt C +ATOM 1663 C VAL F 158 7.490 5.775 17.343 1.00 20.05 2hnt C +ATOM 1664 O VAL F 158 8.400 5.261 16.678 1.00 19.73 2hnt O +ATOM 1665 CB VAL F 158 8.196 5.938 19.895 1.00 21.82 2hnt C +ATOM 1666 CG1 VAL F 158 9.598 6.320 19.444 1.00 22.42 2hnt C +ATOM 1667 CG2 VAL F 158 7.589 6.923 20.862 1.00 21.84 2hnt C +ATOM 1668 N ASN F 159 6.544 6.502 16.786 1.00 19.25 2hnt N +ATOM 1669 HN ASN F 159 5.787 6.752 17.422 1.00 0.00 2hnt H +ATOM 1670 CA ASN F 159 6.370 7.024 15.415 1.00 17.16 2hnt C +ATOM 1671 C ASN F 159 6.700 8.524 15.408 1.00 14.60 2hnt C +ATOM 1672 O ASN F 159 6.126 9.211 16.267 1.00 13.44 2hnt O +ATOM 1673 CB ASN F 159 4.898 6.929 15.029 1.00 20.44 2hnt C +ATOM 1674 CG ASN F 159 4.291 5.557 14.865 1.00 22.77 2hnt C +ATOM 1675 OD1 ASN F 159 3.247 5.603 14.158 1.00 25.46 2hnt O +ATOM 1676 ND2 ASN F 159 4.858 4.515 15.471 1.00 20.51 2hnt N +ATOM 1677 1HD2 ASN F 159 4.448 3.588 15.360 1.00 0.00 2hnt H +ATOM 1678 2HD2 ASN F 159 5.702 4.478 16.043 1.00 0.00 2hnt H +ATOM 1679 N LEU F 160 7.352 8.974 14.366 1.00 13.31 2hnt N +ATOM 1680 HN LEU F 160 7.549 8.385 13.557 1.00 0.00 2hnt H +ATOM 1681 CA LEU F 160 7.784 10.377 14.431 1.00 12.70 2hnt C +ATOM 1682 C LEU F 160 8.025 10.948 13.047 1.00 11.92 2hnt C +ATOM 1683 O LEU F 160 8.535 10.230 12.194 1.00 11.71 2hnt O +ATOM 1684 CB LEU F 160 9.109 10.366 15.261 1.00 15.87 2hnt C +ATOM 1685 CG LEU F 160 9.304 10.020 16.729 1.00 15.33 2hnt C +ATOM 1686 CD1 LEU F 160 10.777 9.990 17.109 1.00 14.19 2hnt C +ATOM 1687 CD2 LEU F 160 8.599 10.970 17.710 1.00 13.89 2hnt C +ATOM 1688 N PRO F 161 7.856 12.252 12.937 1.00 11.94 2hnt N +ATOM 1689 CA PRO F 161 8.063 13.036 11.737 1.00 12.28 2hnt C +ATOM 1690 C PRO F 161 9.445 13.379 11.209 1.00 12.46 2hnt C +ATOM 1691 O PRO F 161 10.024 14.272 11.860 1.00 12.42 2hnt O +ATOM 1692 CB PRO F 161 7.505 14.434 12.092 1.00 12.25 2hnt C +ATOM 1693 CG PRO F 161 6.950 14.383 13.456 1.00 12.44 2hnt C +ATOM 1694 CD PRO F 161 7.168 12.999 14.017 1.00 12.38 2hnt C +ATOM 1695 N ILE F 162 9.871 12.986 10.030 1.00 12.81 2hnt N +ATOM 1696 HN ILE F 162 9.293 12.398 9.429 1.00 0.00 2hnt H +ATOM 1697 CA ILE F 162 11.229 13.430 9.600 1.00 13.97 2hnt C +ATOM 1698 C ILE F 162 11.151 14.947 9.623 1.00 15.59 2hnt C +ATOM 1699 O ILE F 162 10.119 15.474 9.191 1.00 16.02 2hnt O +ATOM 1700 CB ILE F 162 11.562 12.763 8.246 1.00 12.98 2hnt C +ATOM 1701 CG1 ILE F 162 11.605 11.223 8.405 1.00 12.69 2hnt C +ATOM 1702 CG2 ILE F 162 12.781 13.342 7.500 1.00 12.62 2hnt C +ATOM 1703 CD1 ILE F 162 11.940 10.402 7.125 1.00 10.93 2hnt C +ATOM 1704 N VAL F 163 12.060 15.634 10.281 1.00 17.17 2hnt N +ATOM 1705 HN VAL F 163 12.817 15.108 10.719 1.00 0.00 2hnt H +ATOM 1706 CA VAL F 163 12.077 17.111 10.440 1.00 18.29 2hnt C +ATOM 1707 C VAL F 163 12.962 17.708 9.357 1.00 19.39 2hnt C +ATOM 1708 O VAL F 163 13.734 16.928 8.751 1.00 19.88 2hnt O +ATOM 1709 CB VAL F 163 12.349 17.442 11.905 1.00 18.68 2hnt C +ATOM 1710 CG1 VAL F 163 13.111 18.741 12.112 1.00 19.55 2hnt C +ATOM 1711 CG2 VAL F 163 11.063 17.454 12.735 1.00 18.88 2hnt C +ATOM 1712 N GLU F 164 12.779 18.972 9.004 1.00 20.28 2hnt N +ATOM 1713 HN GLU F 164 12.100 19.534 9.517 1.00 0.00 2hnt H +ATOM 1714 CA GLU F 164 13.528 19.596 7.888 1.00 21.22 2hnt C +ATOM 1715 C GLU F 164 14.977 19.973 8.227 1.00 21.52 2hnt C +ATOM 1716 O GLU F 164 15.253 20.405 9.385 1.00 21.42 2hnt O +ATOM 1717 CB GLU F 164 12.872 20.879 7.380 0.01 21.20 2hnt C +ATOM 1718 CG GLU F 164 13.486 22.212 7.802 0.01 21.36 2hnt C +ATOM 1719 CD GLU F 164 12.843 23.437 7.220 0.01 21.45 2hnt C +ATOM 1720 OE1 GLU F 164 12.571 23.573 6.040 0.01 21.49 2hnt O +ATOM 1721 OE2 GLU F 164 12.607 24.304 8.088 0.01 21.48 2hnt O +ATOM 1722 N ARG F 165 15.816 19.920 7.189 1.00 21.19 2hnt N +ATOM 1723 HN ARG F 165 15.466 19.620 6.279 1.00 0.00 2hnt H +ATOM 1724 CA ARG F 165 17.235 20.285 7.329 1.00 21.39 2hnt C +ATOM 1725 C ARG F 165 17.474 21.468 8.251 1.00 21.72 2hnt C +ATOM 1726 O ARG F 165 17.978 21.269 9.377 1.00 21.43 2hnt O +ATOM 1727 CB ARG F 165 17.869 20.501 5.972 1.00 22.51 2hnt C +ATOM 1728 CG ARG F 165 18.253 19.140 5.396 1.00 26.10 2hnt C +ATOM 1729 CD ARG F 165 19.735 19.012 5.173 1.00 26.73 2hnt C +ATOM 1730 NE ARG F 165 20.009 17.813 4.389 0.01 26.37 2hnt N +ATOM 1731 HE ARG F 165 19.241 17.159 4.237 1.00 0.00 2hnt H +ATOM 1732 CZ ARG F 165 21.192 17.513 3.858 0.01 26.32 2hnt C +ATOM 1733 NH1 ARG F 165 22.234 18.314 4.073 0.01 26.23 2hnt N +ATOM 1734 1HH1 ARG F 165 22.105 19.158 4.631 1.00 0.00 2hnt H +ATOM 1735 2HH1 ARG F 165 23.141 18.084 3.666 1.00 0.00 2hnt H +ATOM 1736 NH2 ARG F 165 21.360 16.411 3.130 0.01 26.27 2hnt N +ATOM 1737 1HH2 ARG F 165 20.562 15.798 2.965 1.00 0.00 2hnt H +ATOM 1738 2HH2 ARG F 165 22.267 16.181 2.723 1.00 0.00 2hnt H +ATOM 1739 N PRO F 166 17.147 22.667 7.764 1.00 22.27 2hnt N +ATOM 1740 CA PRO F 166 17.244 23.906 8.539 1.00 22.09 2hnt C +ATOM 1741 C PRO F 166 16.816 23.785 9.996 1.00 21.91 2hnt C +ATOM 1742 O PRO F 166 17.488 24.229 10.950 1.00 21.81 2hnt O +ATOM 1743 CB PRO F 166 16.327 24.886 7.799 1.00 22.17 2hnt C +ATOM 1744 CG PRO F 166 15.925 24.288 6.506 1.00 22.01 2hnt C +ATOM 1745 CD PRO F 166 16.513 22.894 6.443 1.00 22.34 2hnt C +ATOM 1746 N VAL F 167 15.636 23.191 10.201 1.00 21.60 2hnt N +ATOM 1747 HN VAL F 167 15.055 22.860 9.431 1.00 0.00 2hnt H +ATOM 1748 CA VAL F 167 15.228 23.045 11.604 1.00 21.69 2hnt C +ATOM 1749 C VAL F 167 16.161 22.115 12.383 1.00 21.79 2hnt C +ATOM 1750 O VAL F 167 16.115 22.206 13.613 1.00 22.21 2hnt O +ATOM 1751 CB VAL F 167 13.758 22.655 11.745 1.00 21.60 2hnt C +ATOM 1752 CG1 VAL F 167 13.440 22.525 13.232 1.00 21.89 2hnt C +ATOM 1753 CG2 VAL F 167 12.889 23.667 11.036 1.00 21.70 2hnt C +ATOM 1754 N CYS F 168 16.874 21.236 11.707 1.00 21.22 2hnt N +ATOM 1755 HN CYS F 168 16.791 21.237 10.690 1.00 0.00 2hnt H +ATOM 1756 CA CYS F 168 17.771 20.264 12.313 1.00 20.52 2hnt C +ATOM 1757 C CYS F 168 19.041 21.005 12.766 1.00 20.97 2hnt C +ATOM 1758 O CYS F 168 19.333 21.085 13.981 1.00 20.29 2hnt O +ATOM 1759 CB CYS F 168 18.069 19.104 11.418 1.00 19.56 2hnt C +ATOM 1760 SG CYS F 168 16.943 17.748 11.018 1.00 17.24 2hnt S +ATOM 1761 N LYS F 169 19.702 21.580 11.786 1.00 21.71 2hnt N +ATOM 1762 HN LYS F 169 19.334 21.472 10.841 1.00 0.00 2hnt H +ATOM 1763 CA LYS F 169 20.934 22.368 11.951 1.00 22.67 2hnt C +ATOM 1764 C LYS F 169 20.883 23.386 13.086 1.00 23.83 2hnt C +ATOM 1765 O LYS F 169 21.791 23.510 13.945 1.00 24.63 2hnt O +ATOM 1766 CB LYS F 169 21.250 23.107 10.656 1.00 21.57 2hnt C +ATOM 1767 CG LYS F 169 21.184 22.134 9.465 1.00 22.33 2hnt C +ATOM 1768 CD LYS F 169 22.603 21.801 9.041 1.00 24.25 2hnt C +ATOM 1769 CE LYS F 169 22.775 21.586 7.556 1.00 24.60 2hnt C +ATOM 1770 NZ LYS F 169 24.225 21.496 7.218 1.00 25.60 2hnt N +ATOM 1771 HZ1 LYS F 169 24.341 21.351 6.215 1.00 0.00 2hnt H +ATOM 1772 HZ2 LYS F 169 24.701 20.779 7.766 1.00 0.00 2hnt H +ATOM 1773 HZ3 LYS F 169 24.746 22.308 7.550 1.00 0.00 2hnt H +ATOM 1774 N ASP F 170 19.757 24.039 13.204 1.00 24.37 2hnt N +ATOM 1775 HN ASP F 170 19.031 23.802 12.528 1.00 0.00 2hnt H +ATOM 1776 CA ASP F 170 19.408 25.062 14.179 1.00 25.21 2hnt C +ATOM 1777 C ASP F 170 19.308 24.620 15.645 1.00 25.77 2hnt C +ATOM 1778 O ASP F 170 19.304 25.444 16.586 1.00 25.97 2hnt O +ATOM 1779 CB ASP F 170 18.042 25.528 13.635 1.00 26.12 2hnt C +ATOM 1780 CG ASP F 170 18.008 27.025 13.386 1.00 26.60 2hnt C +ATOM 1781 OD1 ASP F 170 18.892 27.544 12.695 1.00 26.94 2hnt O +ATOM 1782 OD2 ASP F 170 17.016 27.607 13.880 1.00 26.56 2hnt O +ATOM 1783 N SER F 171 19.022 23.351 15.878 1.00 25.73 2hnt N +ATOM 1784 HN SER F 171 18.935 22.766 15.047 1.00 0.00 2hnt H +ATOM 1785 CA SER F 171 18.813 22.665 17.142 1.00 24.91 2hnt C +ATOM 1786 C SER F 171 20.150 22.165 17.695 1.00 24.88 2hnt C +ATOM 1787 O SER F 171 20.078 21.651 18.838 1.00 25.96 2hnt O +ATOM 1788 CB SER F 171 17.896 21.445 17.013 1.00 24.61 2hnt C +ATOM 1789 OG SER F 171 18.471 20.495 16.102 1.00 23.56 2hnt O +ATOM 1790 HG SER F 171 17.902 19.738 16.022 1.00 0.00 2hnt H +ATOM 1791 N THR F 172 21.257 22.306 16.996 1.00 23.77 2hnt N +ATOM 1792 HN THR F 172 21.241 22.764 16.085 1.00 0.00 2hnt H +ATOM 1793 CA THR F 172 22.516 21.792 17.552 1.00 23.26 2hnt C +ATOM 1794 C THR F 172 23.703 22.648 17.134 1.00 23.46 2hnt C +ATOM 1795 O THR F 172 23.661 23.276 16.068 1.00 23.56 2hnt O +ATOM 1796 CB THR F 172 22.729 20.260 17.150 1.00 20.64 2hnt C +ATOM 1797 OG1 THR F 172 22.589 19.552 18.419 1.00 20.18 2hnt O +ATOM 1798 HG1 THR F 172 21.775 19.792 18.845 1.00 0.00 2hnt H +ATOM 1799 CG2 THR F 172 24.033 19.875 16.467 1.00 17.63 2hnt C +ATOM 1800 N ARG F 173 24.736 22.538 17.951 1.00 23.43 2hnt N +ATOM 1801 HN ARG F 173 24.652 21.943 18.775 1.00 0.00 2hnt H +ATOM 1802 CA ARG F 173 25.992 23.240 17.713 1.00 23.82 2hnt C +ATOM 1803 C ARG F 173 26.735 22.413 16.652 1.00 24.52 2hnt C +ATOM 1804 O ARG F 173 27.304 22.959 15.691 1.00 23.91 2hnt O +ATOM 1805 CB ARG F 173 26.812 23.383 18.987 0.01 24.01 2hnt C +ATOM 1806 CG ARG F 173 27.978 24.354 18.950 0.01 24.09 2hnt C +ATOM 1807 CD ARG F 173 29.229 23.734 18.431 0.01 24.18 2hnt C +ATOM 1808 NE ARG F 173 30.314 24.705 18.352 0.01 24.26 2hnt N +ATOM 1809 HE ARG F 173 30.172 25.624 18.771 1.00 0.00 2hnt H +ATOM 1810 CZ ARG F 173 31.483 24.453 17.760 0.01 24.30 2hnt C +ATOM 1811 NH1 ARG F 173 31.747 23.267 17.219 0.01 24.30 2hnt N +ATOM 1812 1HH1 ARG F 173 31.080 22.505 17.341 1.00 0.00 2hnt H +ATOM 1813 2HH1 ARG F 173 32.641 23.074 16.766 1.00 0.00 2hnt H +ATOM 1814 NH2 ARG F 173 32.355 25.448 17.600 0.01 24.34 2hnt N +ATOM 1815 1HH2 ARG F 173 32.153 26.358 18.015 1.00 0.00 2hnt H +ATOM 1816 2HH2 ARG F 173 33.249 25.255 17.147 1.00 0.00 2hnt H +ATOM 1817 N ILE F 174 26.668 21.096 16.904 1.00 25.28 2hnt N +ATOM 1818 HN ILE F 174 26.140 20.789 17.721 1.00 0.00 2hnt H +ATOM 1819 CA ILE F 174 27.307 20.078 16.076 1.00 25.85 2hnt C +ATOM 1820 C ILE F 174 26.915 20.192 14.578 1.00 26.43 2hnt C +ATOM 1821 O ILE F 174 25.771 20.407 14.168 1.00 26.07 2hnt O +ATOM 1822 CB ILE F 174 27.111 18.553 16.422 1.00 24.74 2hnt C +ATOM 1823 CG1 ILE F 174 27.405 18.107 17.865 1.00 23.46 2hnt C +ATOM 1824 CG2 ILE F 174 27.899 17.699 15.375 1.00 23.45 2hnt C +ATOM 1825 CD1 ILE F 174 26.201 18.229 18.840 1.00 22.64 2hnt C +ATOM 1826 N ARG F 175 27.932 19.815 13.827 1.00 27.14 2hnt N +ATOM 1827 HN ARG F 175 28.804 19.566 14.293 1.00 0.00 2hnt H +ATOM 1828 CA ARG F 175 27.886 19.732 12.364 1.00 27.78 2hnt C +ATOM 1829 C ARG F 175 27.024 18.540 11.930 1.00 28.05 2hnt C +ATOM 1830 O ARG F 175 27.289 17.402 12.382 1.00 28.62 2hnt O +ATOM 1831 CB ARG F 175 29.329 19.499 11.881 1.00 28.50 2hnt C +ATOM 1832 CG ARG F 175 29.462 19.377 10.379 1.00 28.24 2hnt C +ATOM 1833 CD ARG F 175 30.823 19.765 9.926 1.00 29.51 2hnt C +ATOM 1834 NE ARG F 175 31.101 19.047 8.691 1.00 32.01 2hnt N +ATOM 1835 HE ARG F 175 30.321 18.573 8.237 1.00 0.00 2hnt H +ATOM 1836 CZ ARG F 175 32.297 18.961 8.107 1.00 33.43 2hnt C +ATOM 1837 NH1 ARG F 175 33.375 19.528 8.642 0.01 33.04 2hnt N +ATOM 1838 1HH1 ARG F 175 33.283 20.039 9.520 1.00 0.00 2hnt H +ATOM 1839 2HH1 ARG F 175 34.290 19.462 8.195 1.00 0.00 2hnt H +ATOM 1840 NH2 ARG F 175 32.417 18.293 6.960 0.01 33.05 2hnt N +ATOM 1841 1HH2 ARG F 175 31.590 17.858 6.550 1.00 0.00 2hnt H +ATOM 1842 2HH2 ARG F 175 33.332 18.227 6.513 1.00 0.00 2hnt H +ATOM 1843 N ILE F 176 25.969 18.852 11.210 1.00 27.49 2hnt N +ATOM 1844 HN ILE F 176 25.818 19.847 11.043 1.00 0.00 2hnt H +ATOM 1845 CA ILE F 176 24.987 17.944 10.621 1.00 26.75 2hnt C +ATOM 1846 C ILE F 176 25.521 17.652 9.200 1.00 26.47 2hnt C +ATOM 1847 O ILE F 176 25.911 18.591 8.467 1.00 26.35 2hnt O +ATOM 1848 CB ILE F 176 23.526 18.511 10.542 1.00 26.11 2hnt C +ATOM 1849 CG1 ILE F 176 22.706 18.282 11.831 1.00 26.77 2hnt C +ATOM 1850 CG2 ILE F 176 22.722 17.896 9.359 1.00 25.57 2hnt C +ATOM 1851 CD1 ILE F 176 23.496 18.156 13.152 1.00 27.12 2hnt C +ATOM 1852 N THR F 177 25.512 16.368 8.882 1.00 25.95 2hnt N +ATOM 1853 HN THR F 177 25.187 15.675 9.556 1.00 0.00 2hnt H +ATOM 1854 CA THR F 177 25.974 15.945 7.551 1.00 25.45 2hnt C +ATOM 1855 C THR F 177 24.790 15.462 6.706 1.00 25.08 2hnt C +ATOM 1856 O THR F 177 23.630 15.333 7.115 1.00 25.09 2hnt O +ATOM 1857 CB THR F 177 27.078 14.825 7.656 1.00 25.64 2hnt C +ATOM 1858 OG1 THR F 177 28.217 15.502 8.280 1.00 27.29 2hnt O +ATOM 1859 HG1 THR F 177 28.882 14.827 8.343 1.00 0.00 2hnt H +ATOM 1860 CG2 THR F 177 27.474 14.157 6.340 0.01 26.00 2hnt C +ATOM 1861 N ASP F 178 25.184 15.093 5.512 1.00 24.34 2hnt N +ATOM 1862 HN ASP F 178 26.182 15.180 5.320 1.00 0.00 2hnt H +ATOM 1863 CA ASP F 178 24.372 14.579 4.438 1.00 23.76 2hnt C +ATOM 1864 C ASP F 178 23.882 13.179 4.749 1.00 23.04 2hnt C +ATOM 1865 O ASP F 178 22.809 12.769 4.238 1.00 24.12 2hnt O +ATOM 1866 CB ASP F 178 25.180 14.707 3.131 1.00 25.99 2hnt C +ATOM 1867 CG ASP F 178 24.542 15.857 2.316 1.00 26.83 2hnt C +ATOM 1868 OD1 ASP F 178 23.670 16.531 2.912 1.00 25.93 2hnt O +ATOM 1869 OD2 ASP F 178 24.942 15.960 1.131 1.00 26.75 2hnt O +ATOM 1870 N ASN F 179 24.654 12.483 5.545 1.00 20.92 2hnt N +ATOM 1871 HN ASN F 179 25.506 12.925 5.889 1.00 0.00 2hnt H +ATOM 1872 CA ASN F 179 24.374 11.117 5.971 1.00 18.94 2hnt C +ATOM 1873 C ASN F 179 23.419 11.077 7.157 1.00 18.26 2hnt C +ATOM 1874 O ASN F 179 23.119 9.929 7.545 1.00 17.68 2hnt O +ATOM 1875 CB ASN F 179 25.703 10.466 6.349 1.00 18.27 2hnt C +ATOM 1876 CG ASN F 179 26.629 10.573 5.144 1.00 17.91 2hnt C +ATOM 1877 OD1 ASN F 179 26.180 10.195 4.057 1.00 17.00 2hnt O +ATOM 1878 ND2 ASN F 179 27.837 11.068 5.411 1.00 17.98 2hnt N +ATOM 1879 1HD2 ASN F 179 28.208 11.380 6.309 1.00 0.00 2hnt H +ATOM 1880 2HD2 ASN F 179 28.457 11.140 4.604 1.00 0.00 2hnt H +ATOM 1881 N MET F 180 23.018 12.229 7.719 1.00 17.59 2hnt N +ATOM 1882 HN MET F 180 23.328 13.141 7.383 1.00 0.00 2hnt H +ATOM 1883 CA MET F 180 22.087 12.073 8.868 1.00 16.94 2hnt C +ATOM 1884 C MET F 180 20.798 12.846 8.684 1.00 16.02 2hnt C +ATOM 1885 O MET F 180 20.812 13.606 7.711 1.00 15.50 2hnt O +ATOM 1886 CB MET F 180 22.832 12.303 10.146 1.00 18.98 2hnt C +ATOM 1887 CG MET F 180 23.232 13.719 10.400 1.00 19.98 2hnt C +ATOM 1888 SD MET F 180 24.767 13.576 11.405 1.00 23.36 2hnt S +ATOM 1889 CE MET F 180 25.996 13.641 10.068 1.00 19.97 2hnt C +ATOM 1890 N PHE F 181 19.778 12.533 9.472 1.00 15.74 2hnt N +ATOM 1891 HN PHE F 181 19.933 11.764 10.123 1.00 0.00 2hnt H +ATOM 1892 CA PHE F 181 18.463 13.157 9.518 1.00 15.49 2hnt C +ATOM 1893 C PHE F 181 17.831 13.217 10.909 1.00 16.06 2hnt C +ATOM 1894 O PHE F 181 17.858 12.213 11.655 1.00 17.26 2hnt O +ATOM 1895 CB PHE F 181 17.442 12.567 8.576 1.00 15.03 2hnt C +ATOM 1896 CG PHE F 181 17.001 11.165 8.639 1.00 14.58 2hnt C +ATOM 1897 CD1 PHE F 181 16.023 10.755 9.535 1.00 14.37 2hnt C +ATOM 1898 CD2 PHE F 181 17.541 10.231 7.747 1.00 15.19 2hnt C +ATOM 1899 CE1 PHE F 181 15.597 9.415 9.549 1.00 14.77 2hnt C +ATOM 1900 CE2 PHE F 181 17.090 8.908 7.699 1.00 14.91 2hnt C +ATOM 1901 CZ PHE F 181 16.138 8.488 8.658 1.00 15.06 2hnt C +ATOM 1902 N CYS F 182 17.172 14.314 11.272 1.00 15.53 2hnt N +ATOM 1903 HN CYS F 182 17.138 15.099 10.621 1.00 0.00 2hnt H +ATOM 1904 CA CYS F 182 16.489 14.447 12.572 1.00 14.82 2hnt C +ATOM 1905 C CYS F 182 15.030 14.039 12.385 1.00 14.70 2hnt C +ATOM 1906 O CYS F 182 14.575 14.013 11.232 1.00 14.83 2hnt O +ATOM 1907 CB CYS F 182 16.641 15.758 13.280 1.00 16.15 2hnt C +ATOM 1908 SG CYS F 182 16.009 17.387 12.845 1.00 16.24 2hnt S +ATOM 1909 N ALA F 183 14.328 13.711 13.454 1.00 14.47 2hnt N +ATOM 1910 HN ALA F 183 14.796 13.711 14.360 1.00 0.00 2hnt H +ATOM 1911 CA ALA F 183 12.918 13.349 13.404 1.00 14.49 2hnt C +ATOM 1912 C ALA F 183 12.510 13.639 14.855 1.00 15.37 2hnt C +ATOM 1913 O ALA F 183 13.378 13.576 15.696 1.00 14.77 2hnt O +ATOM 1914 CB ALA F 183 12.487 11.951 13.003 1.00 13.58 2hnt C +ATOM 1915 N GLY F 184 11.291 14.071 14.988 1.00 17.32 2hnt N +ATOM 1916 HN GLY F 184 10.787 14.188 14.109 1.00 0.00 2hnt H +ATOM 1917 CA GLY F 184 10.528 14.413 16.164 1.00 18.95 2hnt C +ATOM 1918 C GLY F 184 9.552 15.569 15.885 1.00 20.44 2hnt C +ATOM 1919 O GLY F 184 9.627 16.245 14.829 1.00 20.88 2hnt O +ATOM 1920 N TYR F 184A 8.674 15.735 16.859 1.00 21.48 2hnt N +ATOM 1921 HN TYR F 184A 8.711 15.055 17.618 1.00 0.00 2hnt H +ATOM 1922 CA TYR F 184A 7.663 16.771 16.976 1.00 23.16 2hnt C +ATOM 1923 C TYR F 184A 8.353 18.080 17.397 1.00 24.40 2hnt C +ATOM 1924 O TYR F 184A 9.270 17.978 18.229 1.00 25.18 2hnt O +ATOM 1925 CB TYR F 184A 6.584 16.462 18.055 1.00 22.87 2hnt C +ATOM 1926 CG TYR F 184A 5.788 15.222 17.696 1.00 25.17 2hnt C +ATOM 1927 CD1 TYR F 184A 4.840 15.210 16.654 1.00 25.91 2hnt C +ATOM 1928 CD2 TYR F 184A 6.019 14.010 18.362 1.00 24.47 2hnt C +ATOM 1929 CE1 TYR F 184A 4.082 14.087 16.336 1.00 24.12 2hnt C +ATOM 1930 CE2 TYR F 184A 5.273 12.883 18.064 1.00 24.77 2hnt C +ATOM 1931 CZ TYR F 184A 4.300 12.912 17.050 1.00 24.18 2hnt C +ATOM 1932 OH TYR F 184A 3.654 11.741 16.713 1.00 21.96 2hnt O +ATOM 1933 HH TYR F 184A 3.803 10.939 17.200 1.00 0.00 2hnt H +ATOM 1934 N LYS F 185 8.008 19.183 16.780 1.00 25.21 2hnt N +ATOM 1935 HN LYS F 185 7.344 19.112 16.009 1.00 0.00 2hnt H +ATOM 1936 CA LYS F 185 8.521 20.523 17.133 1.00 25.83 2hnt C +ATOM 1937 C LYS F 185 7.803 20.805 18.447 1.00 27.80 2hnt C +ATOM 1938 O LYS F 185 6.846 20.074 18.815 1.00 27.51 2hnt O +ATOM 1939 CB LYS F 185 8.205 21.483 16.012 1.00 22.64 2hnt C +ATOM 1940 CG LYS F 185 8.980 21.154 14.734 1.00 21.23 2hnt C +ATOM 1941 CD LYS F 185 8.582 21.997 13.537 1.00 20.83 2hnt C +ATOM 1942 CE LYS F 185 9.568 21.929 12.407 1.00 21.52 2hnt C +ATOM 1943 NZ LYS F 185 9.187 21.132 11.208 1.00 22.05 2hnt N +ATOM 1944 HZ1 LYS F 185 9.857 21.086 10.440 1.00 0.00 2hnt H +ATOM 1945 HZ2 LYS F 185 8.290 21.464 10.853 1.00 0.00 2hnt H +ATOM 1946 HZ3 LYS F 185 8.940 20.186 11.497 1.00 0.00 2hnt H +ATOM 1947 N PRO F 186 8.349 21.740 19.222 1.00 29.76 2hnt N +ATOM 1948 CA PRO F 186 7.752 21.997 20.559 1.00 31.16 2hnt C +ATOM 1949 C PRO F 186 6.285 22.401 20.430 1.00 32.80 2hnt C +ATOM 1950 O PRO F 186 5.504 22.011 21.339 1.00 33.60 2hnt O +ATOM 1951 CB PRO F 186 8.747 22.880 21.294 1.00 30.34 2hnt C +ATOM 1952 CG PRO F 186 9.863 23.202 20.340 1.00 29.79 2hnt C +ATOM 1953 CD PRO F 186 9.563 22.535 18.992 1.00 29.66 2hnt C +ATOM 1954 N ASP F 186A 5.829 22.922 19.315 0.01 33.95 2hnt N +ATOM 1955 HN ASP F 186A 6.483 23.051 18.543 1.00 0.00 2hnt H +ATOM 1956 CA ASP F 186A 4.432 23.331 19.112 0.01 35.19 2hnt C +ATOM 1957 C ASP F 186A 3.445 22.215 18.784 0.01 36.27 2hnt C +ATOM 1958 O ASP F 186A 2.265 22.261 19.186 0.01 36.29 2hnt O +ATOM 1959 CB ASP F 186A 4.378 24.482 18.098 0.01 34.93 2hnt C +ATOM 1960 CG ASP F 186A 3.160 24.409 17.195 0.01 34.80 2hnt C +ATOM 1961 OD1 ASP F 186A 2.054 24.243 17.751 0.01 34.72 2hnt O +ATOM 1962 OD2 ASP F 186A 3.288 24.489 15.963 0.01 34.72 2hnt O +ATOM 1963 N GLU F 186B 3.817 21.288 17.949 1.00 37.43 2hnt N +ATOM 1964 HN GLU F 186B 4.763 21.422 17.592 1.00 0.00 2hnt H +ATOM 1965 CA GLU F 186B 3.173 20.115 17.425 1.00 38.80 2hnt C +ATOM 1966 C GLU F 186B 2.481 19.295 18.518 1.00 39.82 2hnt C +ATOM 1967 O GLU F 186B 1.876 18.249 18.203 1.00 40.25 2hnt O +ATOM 1968 CB GLU F 186B 4.030 19.042 16.731 1.00 39.17 2hnt C +ATOM 1969 CG GLU F 186B 4.728 19.366 15.440 1.00 41.27 2hnt C +ATOM 1970 CD GLU F 186B 5.156 18.322 14.468 1.00 43.37 2hnt C +ATOM 1971 OE1 GLU F 186B 4.392 17.874 13.602 1.00 44.46 2hnt O +ATOM 1972 OE2 GLU F 186B 6.404 18.095 14.490 1.00 43.98 2hnt O +ATOM 1973 N GLY F 186C 2.570 19.757 19.745 1.00 40.45 2hnt N +ATOM 1974 HN GLY F 186C 3.090 20.613 19.938 1.00 0.00 2hnt H +ATOM 1975 CA GLY F 186C 1.912 19.025 20.833 1.00 41.39 2hnt C +ATOM 1976 C GLY F 186C 2.538 17.678 21.191 1.00 41.93 2hnt C +ATOM 1977 O GLY F 186C 3.081 17.595 22.330 1.00 42.42 2hnt O +ATOM 1978 N LYS F 186D 2.380 16.685 20.332 1.00 41.58 2hnt N +ATOM 1979 HN LYS F 186D 1.873 16.867 19.466 1.00 0.00 2hnt H +ATOM 1980 CA LYS F 186D 2.900 15.334 20.566 1.00 41.41 2hnt C +ATOM 1981 C LYS F 186D 4.371 15.260 21.005 1.00 41.25 2hnt C +ATOM 1982 O LYS F 186D 5.268 16.009 20.555 1.00 41.08 2hnt O +ATOM 1983 CB LYS F 186D 2.567 14.403 19.406 1.00 41.09 2hnt C +ATOM 1984 CG LYS F 186D 1.589 13.272 19.745 1.00 39.97 2hnt C +ATOM 1985 CD LYS F 186D 1.268 12.366 18.577 0.01 40.17 2hnt C +ATOM 1986 CE LYS F 186D -0.087 12.653 17.964 0.01 40.05 2hnt C +ATOM 1987 NZ LYS F 186D -0.261 11.867 16.714 0.01 40.03 2hnt N +ATOM 1988 HZ1 LYS F 186D -1.173 12.060 16.301 1.00 0.00 2hnt H +ATOM 1989 HZ2 LYS F 186D -0.116 10.869 16.868 1.00 0.00 2hnt H +ATOM 1990 HZ3 LYS F 186D 0.499 12.029 16.053 1.00 0.00 2hnt H +ATOM 1991 N ARG F 187 4.562 14.338 21.942 1.00 40.82 2hnt N +ATOM 1992 HN ARG F 187 3.735 13.793 22.184 1.00 0.00 2hnt H +ATOM 1993 CA ARG F 187 5.773 13.983 22.680 1.00 40.79 2hnt C +ATOM 1994 C ARG F 187 6.426 12.657 22.285 1.00 40.50 2hnt C +ATOM 1995 O ARG F 187 5.857 11.902 21.464 1.00 41.15 2hnt O +ATOM 1996 CB ARG F 187 5.362 13.850 24.166 1.00 41.01 2hnt C +ATOM 1997 CG ARG F 187 5.331 15.107 25.009 0.01 41.70 2hnt C +ATOM 1998 CD ARG F 187 6.360 15.042 26.085 0.01 42.31 2hnt C +ATOM 1999 NE ARG F 187 7.642 15.608 25.692 1.00 43.16 2hnt N +ATOM 2000 HE ARG F 187 8.393 14.994 25.377 1.00 0.00 2hnt H +ATOM 2001 CZ ARG F 187 7.841 16.941 25.742 1.00 43.54 2hnt C +ATOM 2002 NH1 ARG F 187 6.810 17.700 26.148 1.00 43.71 2hnt N +ATOM 2003 1HH1 ARG F 187 6.961 18.708 26.186 1.00 0.00 2hnt H +ATOM 2004 2HH1 ARG F 187 5.911 17.261 26.345 1.00 0.00 2hnt H +ATOM 2005 NH2 ARG F 187 9.017 17.515 25.485 1.00 42.12 2hnt N +ATOM 2006 1HH2 ARG F 187 9.168 18.523 25.523 1.00 0.00 2hnt H +ATOM 2007 2HH2 ARG F 187 9.800 16.939 25.177 1.00 0.00 2hnt H +ATOM 2008 N GLY F 188 7.626 12.372 22.780 1.00 39.59 2hnt N +ATOM 2009 HN GLY F 188 8.071 13.080 23.364 1.00 0.00 2hnt H +ATOM 2010 CA GLY F 188 8.360 11.132 22.559 1.00 38.43 2hnt C +ATOM 2011 C GLY F 188 9.714 11.108 21.892 1.00 37.22 2hnt C +ATOM 2012 O GLY F 188 9.906 11.865 20.923 1.00 36.84 2hnt O +ATOM 2013 N ASP F 189 10.539 10.089 22.188 1.00 36.44 2hnt N +ATOM 2014 HN ASP F 189 10.245 9.367 22.846 1.00 0.00 2hnt H +ATOM 2015 CA ASP F 189 11.880 10.018 21.553 1.00 35.69 2hnt C +ATOM 2016 C ASP F 189 12.663 8.759 21.925 1.00 34.83 2hnt C +ATOM 2017 O ASP F 189 12.165 7.889 22.651 1.00 34.76 2hnt O +ATOM 2018 CB ASP F 189 12.643 11.249 22.100 1.00 37.18 2hnt C +ATOM 2019 CG ASP F 189 13.931 11.502 21.326 1.00 38.00 2hnt C +ATOM 2020 OD1 ASP F 189 14.043 11.054 20.123 1.00 38.97 2hnt O +ATOM 2021 OD2 ASP F 189 14.899 12.153 21.873 1.00 38.40 2hnt O +ATOM 2022 N ALA F 190 13.879 8.738 21.388 1.00 34.06 2hnt N +ATOM 2023 HN ALA F 190 14.145 9.504 20.769 1.00 0.00 2hnt H +ATOM 2024 CA ALA F 190 14.862 7.675 21.635 1.00 34.07 2hnt C +ATOM 2025 C ALA F 190 15.758 8.103 22.803 1.00 34.69 2hnt C +ATOM 2026 O ALA F 190 15.895 9.299 23.095 1.00 34.92 2hnt O +ATOM 2027 CB ALA F 190 15.719 7.433 20.388 1.00 33.09 2hnt C +ATOM 2028 N CYS F 191 16.332 7.103 23.421 1.00 34.92 2hnt N +ATOM 2029 HN CYS F 191 16.170 6.164 23.058 1.00 0.00 2hnt H +ATOM 2030 CA CYS F 191 17.198 7.241 24.607 1.00 34.57 2hnt C +ATOM 2031 C CYS F 191 18.415 6.326 24.410 1.00 33.83 2hnt C +ATOM 2032 O CYS F 191 18.702 5.879 23.299 1.00 33.51 2hnt O +ATOM 2033 CB CYS F 191 16.401 6.915 25.869 1.00 36.62 2hnt C +ATOM 2034 SG CYS F 191 16.258 8.357 27.051 1.00 39.61 2hnt S +ATOM 2035 N GLU F 192 19.177 6.116 25.465 1.00 33.53 2hnt N +ATOM 2036 HN GLU F 192 18.938 6.571 26.346 1.00 0.00 2hnt H +ATOM 2037 CA GLU F 192 20.371 5.238 25.408 1.00 32.79 2hnt C +ATOM 2038 C GLU F 192 19.976 3.741 25.419 1.00 32.33 2hnt C +ATOM 2039 O GLU F 192 19.053 3.319 26.134 1.00 32.33 2hnt O +ATOM 2040 CB GLU F 192 21.276 5.509 26.609 0.01 32.45 2hnt C +ATOM 2041 CG GLU F 192 22.451 4.534 26.709 0.01 32.09 2hnt C +ATOM 2042 CD GLU F 192 22.357 3.620 27.929 0.01 31.87 2hnt C +ATOM 2043 OE1 GLU F 192 21.420 3.802 28.792 0.01 31.78 2hnt O +ATOM 2044 OE2 GLU F 192 23.214 2.670 28.092 0.01 31.73 2hnt O +ATOM 2045 N GLY F 193 20.702 2.970 24.613 1.00 31.63 2hnt N +ATOM 2046 HN GLY F 193 21.428 3.410 24.048 1.00 0.00 2hnt H +ATOM 2047 CA GLY F 193 20.510 1.504 24.493 1.00 31.08 2hnt C +ATOM 2048 C GLY F 193 19.378 1.180 23.518 1.00 30.50 2hnt C +ATOM 2049 O GLY F 193 18.908 0.045 23.414 1.00 30.94 2hnt O +ATOM 2050 N ASP F 194 18.943 2.227 22.869 1.00 29.73 2hnt N +ATOM 2051 HN ASP F 194 19.370 3.101 23.177 1.00 0.00 2hnt H +ATOM 2052 CA ASP F 194 17.972 2.403 21.794 1.00 28.30 2hnt C +ATOM 2053 C ASP F 194 18.861 2.554 20.525 1.00 26.76 2hnt C +ATOM 2054 O ASP F 194 18.462 2.233 19.401 1.00 26.88 2hnt O +ATOM 2055 CB ASP F 194 16.992 3.564 21.955 1.00 27.70 2hnt C +ATOM 2056 CG ASP F 194 15.721 3.262 22.711 1.00 27.82 2hnt C +ATOM 2057 OD1 ASP F 194 15.524 2.050 22.931 1.00 27.93 2hnt O +ATOM 2058 OD2 ASP F 194 14.849 4.080 23.051 1.00 28.13 2hnt O +ATOM 2059 N SER F 195 20.081 3.012 20.800 1.00 24.82 2hnt N +ATOM 2060 HN SER F 195 20.347 3.227 21.761 1.00 0.00 2hnt H +ATOM 2061 CA SER F 195 21.030 3.202 19.714 1.00 22.79 2hnt C +ATOM 2062 C SER F 195 21.019 1.931 18.871 1.00 21.39 2hnt C +ATOM 2063 O SER F 195 20.964 0.796 19.325 1.00 20.92 2hnt O +ATOM 2064 CB SER F 195 22.430 3.549 20.138 1.00 22.64 2hnt C +ATOM 2065 OG SER F 195 22.657 4.916 20.362 1.00 23.11 2hnt O +ATOM 2066 HG SER F 195 23.542 5.135 20.630 1.00 0.00 2hnt H +ATOM 2067 N GLY F 196 21.223 2.205 17.606 1.00 20.74 2hnt N +ATOM 2068 HN GLY F 196 21.279 3.184 17.324 1.00 0.00 2hnt H +ATOM 2069 CA GLY F 196 21.374 1.172 16.578 1.00 19.96 2hnt C +ATOM 2070 C GLY F 196 20.019 0.717 16.048 1.00 18.75 2hnt C +ATOM 2071 O GLY F 196 20.057 0.161 14.963 1.00 18.14 2hnt O +ATOM 2072 N GLY F 197 19.049 0.849 16.914 1.00 18.57 2hnt N +ATOM 2073 HN GLY F 197 19.287 1.186 17.847 1.00 0.00 2hnt H +ATOM 2074 CA GLY F 197 17.654 0.548 16.639 1.00 19.07 2hnt C +ATOM 2075 C GLY F 197 17.337 1.039 15.216 1.00 20.19 2hnt C +ATOM 2076 O GLY F 197 18.031 1.927 14.648 1.00 20.45 2hnt O +ATOM 2077 N PRO F 198 16.279 0.421 14.645 1.00 20.35 2hnt N +ATOM 2078 CA PRO F 198 15.885 0.779 13.281 1.00 20.01 2hnt C +ATOM 2079 C PRO F 198 14.953 2.012 13.249 1.00 19.68 2hnt C +ATOM 2080 O PRO F 198 14.177 2.334 14.181 1.00 19.31 2hnt O +ATOM 2081 CB PRO F 198 15.077 -0.463 12.821 1.00 19.68 2hnt C +ATOM 2082 CG PRO F 198 14.815 -1.346 13.992 1.00 19.32 2hnt C +ATOM 2083 CD PRO F 198 15.520 -0.734 15.167 1.00 19.78 2hnt C +ATOM 2084 N PHE F 199 14.987 2.613 12.052 1.00 19.00 2hnt N +ATOM 2085 HN PHE F 199 15.694 2.307 11.384 1.00 0.00 2hnt H +ATOM 2086 CA PHE F 199 14.065 3.691 11.639 1.00 17.38 2hnt C +ATOM 2087 C PHE F 199 13.389 3.101 10.373 1.00 15.96 2hnt C +ATOM 2088 O PHE F 199 14.085 2.944 9.341 1.00 15.00 2hnt O +ATOM 2089 CB PHE F 199 14.695 5.035 11.305 1.00 19.22 2hnt C +ATOM 2090 CG PHE F 199 13.677 6.118 11.114 1.00 21.72 2hnt C +ATOM 2091 CD1 PHE F 199 13.046 6.700 12.222 1.00 22.92 2hnt C +ATOM 2092 CD2 PHE F 199 13.225 6.444 9.830 1.00 22.82 2hnt C +ATOM 2093 CE1 PHE F 199 12.059 7.671 12.003 1.00 24.04 2hnt C +ATOM 2094 CE2 PHE F 199 12.251 7.425 9.599 1.00 22.55 2hnt C +ATOM 2095 CZ PHE F 199 11.661 8.040 10.708 1.00 23.36 2hnt C +ATOM 2096 N VAL F 200 12.106 2.795 10.541 1.00 14.90 2hnt N +ATOM 2097 HN VAL F 200 11.640 2.964 11.432 1.00 0.00 2hnt H +ATOM 2098 CA VAL F 200 11.371 2.202 9.400 1.00 14.47 2hnt C +ATOM 2099 C VAL F 200 10.097 2.947 8.988 1.00 14.32 2hnt C +ATOM 2100 O VAL F 200 9.386 3.551 9.807 1.00 14.07 2hnt O +ATOM 2101 CB VAL F 200 11.147 0.688 9.623 1.00 12.46 2hnt C +ATOM 2102 CG1 VAL F 200 12.398 -0.165 9.460 1.00 12.12 2hnt C +ATOM 2103 CG2 VAL F 200 10.539 0.433 10.993 1.00 11.55 2hnt C +ATOM 2104 N MET F 201 9.833 2.836 7.695 1.00 14.11 2hnt N +ATOM 2105 HN MET F 201 10.483 2.314 7.108 1.00 0.00 2hnt H +ATOM 2106 CA MET F 201 8.648 3.430 7.070 1.00 14.84 2hnt C +ATOM 2107 C MET F 201 8.019 2.324 6.185 1.00 14.75 2hnt C +ATOM 2108 O MET F 201 8.719 1.555 5.517 1.00 14.67 2hnt O +ATOM 2109 CB MET F 201 8.901 4.676 6.232 1.00 14.71 2hnt C +ATOM 2110 CG MET F 201 10.293 5.220 6.426 1.00 16.39 2hnt C +ATOM 2111 SD MET F 201 10.293 7.048 6.152 1.00 15.69 2hnt S +ATOM 2112 CE MET F 201 8.917 7.411 7.290 1.00 15.54 2hnt C +ATOM 2113 N LYS F 202 6.707 2.309 6.249 1.00 14.58 2hnt N +ATOM 2114 HN LYS F 202 6.286 2.995 6.875 1.00 0.00 2hnt H +ATOM 2115 CA LYS F 202 5.776 1.440 5.543 1.00 14.31 2hnt C +ATOM 2116 C LYS F 202 5.365 2.096 4.219 1.00 14.64 2hnt C +ATOM 2117 O LYS F 202 4.742 3.166 4.310 1.00 15.05 2hnt O +ATOM 2118 CB LYS F 202 4.474 1.169 6.308 1.00 10.61 2hnt C +ATOM 2119 CG LYS F 202 3.702 0.110 5.470 1.00 10.00 2hnt C +ATOM 2120 CD LYS F 202 2.484 -0.321 6.270 1.00 10.23 2hnt C +ATOM 2121 CE LYS F 202 1.751 -1.411 5.506 1.00 11.34 2hnt C +ATOM 2122 NZ LYS F 202 2.196 -2.650 6.206 1.00 14.94 2hnt N +ATOM 2123 HZ1 LYS F 202 1.704 -3.382 5.693 1.00 0.00 2hnt H +ATOM 2124 HZ2 LYS F 202 2.039 -2.653 7.214 1.00 0.00 2hnt H +ATOM 2125 HZ3 LYS F 202 3.207 -2.771 6.262 1.00 0.00 2hnt H +ATOM 2126 N SER F 203 5.639 1.462 3.112 1.00 14.84 2hnt N +ATOM 2127 HN SER F 203 6.079 0.546 3.198 1.00 0.00 2hnt H +ATOM 2128 CA SER F 203 5.374 1.944 1.769 1.00 15.63 2hnt C +ATOM 2129 C SER F 203 3.937 1.712 1.283 1.00 16.77 2hnt C +ATOM 2130 O SER F 203 3.240 0.704 1.511 1.00 16.80 2hnt O +ATOM 2131 CB SER F 203 6.348 1.357 0.738 1.00 15.08 2hnt C +ATOM 2132 OG SER F 203 5.732 1.645 -0.504 1.00 13.56 2hnt O +ATOM 2133 HG SER F 203 6.335 1.282 -1.142 1.00 0.00 2hnt H +ATOM 2134 N PRO F 204 3.462 2.751 0.587 1.00 17.39 2hnt N +ATOM 2135 CA PRO F 204 2.074 2.812 0.133 1.00 17.62 2hnt C +ATOM 2136 C PRO F 204 1.950 2.035 -1.184 1.00 17.54 2hnt C +ATOM 2137 O PRO F 204 0.891 1.436 -1.468 1.00 17.27 2hnt O +ATOM 2138 CB PRO F 204 1.777 4.299 0.026 1.00 17.68 2hnt C +ATOM 2139 CG PRO F 204 3.010 5.055 0.270 1.00 17.99 2hnt C +ATOM 2140 CD PRO F 204 4.121 4.041 0.448 1.00 17.85 2hnt C +ATOM 2141 N PHE F 204A 3.095 2.093 -1.838 1.00 17.51 2hnt N +ATOM 2142 HN PHE F 204A 3.851 2.634 -1.418 1.00 0.00 2hnt H +ATOM 2143 CA PHE F 204A 3.362 1.437 -3.124 1.00 17.70 2hnt C +ATOM 2144 C PHE F 204A 3.125 -0.072 -2.974 1.00 17.68 2hnt C +ATOM 2145 O PHE F 204A 2.156 -0.623 -3.517 1.00 17.05 2hnt O +ATOM 2146 CB PHE F 204A 4.697 1.868 -3.714 1.00 18.64 2hnt C +ATOM 2147 CG PHE F 204A 4.861 3.375 -3.911 1.00 21.03 2hnt C +ATOM 2148 CD1 PHE F 204A 4.206 4.019 -4.966 1.00 21.38 2hnt C +ATOM 2149 CD2 PHE F 204A 5.681 4.106 -3.044 1.00 22.39 2hnt C +ATOM 2150 CE1 PHE F 204A 4.375 5.395 -5.157 1.00 22.84 2hnt C +ATOM 2151 CE2 PHE F 204A 5.851 5.481 -3.234 1.00 23.18 2hnt C +ATOM 2152 CZ PHE F 204A 5.199 6.126 -4.292 1.00 23.76 2hnt C +ATOM 2153 N ASN F 204B 4.009 -0.717 -2.269 1.00 18.27 2hnt N +ATOM 2154 HN ASN F 204B 4.873 -0.242 -2.008 1.00 0.00 2hnt H +ATOM 2155 CA ASN F 204B 3.804 -2.106 -1.837 1.00 18.43 2hnt C +ATOM 2156 C ASN F 204B 3.418 -1.908 -0.385 1.00 19.12 2hnt C +ATOM 2157 O ASN F 204B 3.144 -0.787 0.048 1.00 19.75 2hnt O +ATOM 2158 CB ASN F 204B 5.042 -2.973 -2.096 1.00 17.40 2hnt C +ATOM 2159 CG ASN F 204B 6.362 -2.295 -1.761 1.00 17.85 2hnt C +ATOM 2160 OD1 ASN F 204B 7.356 -2.529 -2.450 1.00 16.00 2hnt O +ATOM 2161 ND2 ASN F 204B 6.431 -1.475 -0.733 1.00 18.95 2hnt N +ATOM 2162 1HD2 ASN F 204B 7.316 -1.020 -0.508 1.00 0.00 2hnt H +ATOM 2163 2HD2 ASN F 204B 5.608 -1.281 -0.163 1.00 0.00 2hnt H +ATOM 2164 N ASN F 205 3.320 -2.907 0.437 1.00 19.31 2hnt N +ATOM 2165 HN ASN F 205 3.484 -3.869 0.141 1.00 0.00 2hnt H +ATOM 2166 CA ASN F 205 2.959 -2.567 1.818 1.00 19.84 2hnt C +ATOM 2167 C ASN F 205 4.051 -2.997 2.793 1.00 19.74 2hnt C +ATOM 2168 O ASN F 205 3.811 -3.089 4.008 1.00 19.50 2hnt O +ATOM 2169 CB ASN F 205 1.578 -3.102 2.141 1.00 22.87 2hnt C +ATOM 2170 CG ASN F 205 0.540 -1.990 1.975 1.00 25.80 2hnt C +ATOM 2171 OD1 ASN F 205 -0.652 -2.223 2.152 1.00 26.51 2hnt O +ATOM 2172 ND2 ASN F 205 0.946 -0.774 1.641 1.00 26.08 2hnt N +ATOM 2173 1HD2 ASN F 205 0.254 -0.033 1.530 1.00 0.00 2hnt H +ATOM 2174 2HD2 ASN F 205 1.937 -0.580 1.494 1.00 0.00 2hnt H +ATOM 2175 N ARG F 206 5.215 -3.206 2.200 1.00 19.41 2hnt N +ATOM 2176 HN ARG F 206 5.261 -3.094 1.187 1.00 0.00 2hnt H +ATOM 2177 CA ARG F 206 6.447 -3.589 2.906 1.00 18.73 2hnt C +ATOM 2178 C ARG F 206 7.107 -2.343 3.508 1.00 18.83 2hnt C +ATOM 2179 O ARG F 206 7.132 -1.275 2.880 1.00 18.59 2hnt O +ATOM 2180 CB ARG F 206 7.432 -4.213 1.921 1.00 18.77 2hnt C +ATOM 2181 CG ARG F 206 6.816 -4.449 0.544 1.00 21.18 2hnt C +ATOM 2182 CD ARG F 206 7.691 -5.315 -0.357 1.00 24.17 2hnt C +ATOM 2183 NE ARG F 206 7.944 -6.642 0.212 1.00 28.51 2hnt N +ATOM 2184 HE ARG F 206 7.700 -6.796 1.190 1.00 0.00 2hnt H +ATOM 2185 CZ ARG F 206 8.474 -7.663 -0.468 1.00 29.84 2hnt C +ATOM 2186 NH1 ARG F 206 8.810 -7.535 -1.761 1.00 30.28 2hnt N +ATOM 2187 1HH1 ARG F 206 9.215 -8.314 -2.280 1.00 0.00 2hnt H +ATOM 2188 2HH1 ARG F 206 8.625 -6.620 -2.172 1.00 0.00 2hnt H +ATOM 2189 NH2 ARG F 206 8.716 -8.863 0.071 1.00 30.88 2hnt N +ATOM 2190 1HH2 ARG F 206 9.121 -9.642 -0.448 1.00 0.00 2hnt H +ATOM 2191 2HH2 ARG F 206 8.461 -8.960 1.054 1.00 0.00 2hnt H +ATOM 2192 N TRP F 207 7.669 -2.654 4.671 1.00 18.62 2hnt N +ATOM 2193 HN TRP F 207 7.574 -3.611 5.011 1.00 0.00 2hnt H +ATOM 2194 CA TRP F 207 8.418 -1.698 5.492 1.00 17.53 2hnt C +ATOM 2195 C TRP F 207 9.843 -1.585 4.928 1.00 17.51 2hnt C +ATOM 2196 O TRP F 207 10.354 -2.559 4.328 1.00 17.85 2hnt O +ATOM 2197 CB TRP F 207 8.513 -2.262 6.905 1.00 15.89 2hnt C +ATOM 2198 CG TRP F 207 7.161 -2.387 7.503 1.00 14.58 2hnt C +ATOM 2199 CD1 TRP F 207 6.242 -3.354 7.284 1.00 14.35 2hnt C +ATOM 2200 CD2 TRP F 207 6.525 -1.378 8.305 1.00 14.38 2hnt C +ATOM 2201 NE1 TRP F 207 5.093 -3.037 7.989 1.00 15.41 2hnt N +ATOM 2202 HE1 TRP F 207 4.248 -3.607 8.014 1.00 0.00 2hnt H +ATOM 2203 CE2 TRP F 207 5.254 -1.858 8.642 1.00 13.29 2hnt C +ATOM 2204 CE3 TRP F 207 6.979 -0.190 8.872 1.00 15.27 2hnt C +ATOM 2205 CZ2 TRP F 207 4.380 -1.156 9.438 1.00 13.29 2hnt C +ATOM 2206 CZ3 TRP F 207 6.124 0.487 9.716 1.00 14.67 2hnt C +ATOM 2207 CH2 TRP F 207 4.842 0.015 9.985 1.00 12.84 2hnt C +ATOM 2208 N TYR F 208 10.376 -0.401 5.140 1.00 16.88 2hnt N +ATOM 2209 HN TYR F 208 9.827 0.332 5.589 1.00 0.00 2hnt H +ATOM 2210 CA TYR F 208 11.762 -0.133 4.731 1.00 16.83 2hnt C +ATOM 2211 C TYR F 208 12.485 0.490 5.913 1.00 17.72 2hnt C +ATOM 2212 O TYR F 208 11.903 1.064 6.873 1.00 18.22 2hnt O +ATOM 2213 CB TYR F 208 11.662 0.650 3.472 1.00 17.21 2hnt C +ATOM 2214 CG TYR F 208 11.253 -0.054 2.207 1.00 19.39 2hnt C +ATOM 2215 CD1 TYR F 208 12.286 -0.543 1.383 1.00 19.93 2hnt C +ATOM 2216 CD2 TYR F 208 9.963 -0.096 1.696 1.00 19.55 2hnt C +ATOM 2217 CE1 TYR F 208 12.074 -0.942 0.072 1.00 20.09 2hnt C +ATOM 2218 CE2 TYR F 208 9.697 -0.638 0.430 1.00 19.87 2hnt C +ATOM 2219 CZ TYR F 208 10.745 -1.025 -0.393 1.00 19.71 2hnt C +ATOM 2220 OH TYR F 208 10.547 -1.534 -1.642 1.00 18.18 2hnt O +ATOM 2221 HH TYR F 208 11.265 -1.799 -2.205 1.00 0.00 2hnt H +ATOM 2222 N GLN F 209 13.764 0.147 6.020 1.00 17.96 2hnt N +ATOM 2223 HN GLN F 209 14.179 -0.496 5.346 1.00 0.00 2hnt H +ATOM 2224 CA GLN F 209 14.582 0.698 7.116 1.00 17.52 2hnt C +ATOM 2225 C GLN F 209 15.082 2.033 6.544 1.00 17.53 2hnt C +ATOM 2226 O GLN F 209 15.874 1.963 5.592 1.00 16.96 2hnt O +ATOM 2227 CB GLN F 209 15.766 -0.108 7.601 1.00 15.92 2hnt C +ATOM 2228 CG GLN F 209 16.362 0.726 8.718 1.00 14.07 2hnt C +ATOM 2229 CD GLN F 209 17.126 -0.124 9.702 1.00 12.99 2hnt C +ATOM 2230 OE1 GLN F 209 17.962 -0.897 9.260 1.00 13.01 2hnt O +ATOM 2231 NE2 GLN F 209 16.786 0.061 10.967 1.00 11.87 2hnt N +ATOM 2232 1HE2 GLN F 209 16.088 0.707 11.336 1.00 0.00 2hnt H +ATOM 2233 2HE2 GLN F 209 17.303 -0.514 11.633 1.00 0.00 2hnt H +ATOM 2234 N MET F 210 14.474 3.052 7.144 1.00 17.93 2hnt N +ATOM 2235 HN MET F 210 13.826 2.873 7.911 1.00 0.00 2hnt H +ATOM 2236 CA MET F 210 14.731 4.458 6.706 1.00 17.37 2hnt C +ATOM 2237 C MET F 210 16.003 5.015 7.314 1.00 16.36 2hnt C +ATOM 2238 O MET F 210 16.781 5.608 6.547 1.00 15.84 2hnt O +ATOM 2239 CB MET F 210 13.488 5.324 6.807 1.00 17.28 2hnt C +ATOM 2240 CG MET F 210 13.296 5.915 5.432 1.00 19.89 2hnt C +ATOM 2241 SD MET F 210 13.232 4.501 4.212 1.00 19.44 2hnt S +ATOM 2242 CE MET F 210 11.933 3.682 5.198 1.00 20.39 2hnt C +ATOM 2243 N GLY F 211 16.240 4.701 8.593 1.00 15.87 2hnt N +ATOM 2244 HN GLY F 211 15.541 4.222 9.161 1.00 0.00 2hnt H +ATOM 2245 CA GLY F 211 17.571 5.082 9.154 1.00 15.14 2hnt C +ATOM 2246 C GLY F 211 17.948 4.193 10.340 1.00 14.08 2hnt C +ATOM 2247 O GLY F 211 17.112 3.375 10.748 1.00 12.86 2hnt O +ATOM 2248 N ILE F 212 19.028 4.629 10.994 1.00 14.61 2hnt N +ATOM 2249 HN ILE F 212 19.530 5.429 10.608 1.00 0.00 2hnt H +ATOM 2250 CA ILE F 212 19.542 4.025 12.243 1.00 15.24 2hnt C +ATOM 2251 C ILE F 212 19.577 5.106 13.344 1.00 15.25 2hnt C +ATOM 2252 O ILE F 212 20.066 6.205 13.033 1.00 15.74 2hnt O +ATOM 2253 CB ILE F 212 20.879 3.195 12.154 1.00 15.59 2hnt C +ATOM 2254 CG1 ILE F 212 20.874 2.179 10.968 1.00 14.05 2hnt C +ATOM 2255 CG2 ILE F 212 21.183 2.407 13.489 1.00 14.55 2hnt C +ATOM 2256 CD1 ILE F 212 22.195 2.131 10.161 1.00 12.41 2hnt C +ATOM 2257 N VAL F 213 19.045 4.801 14.516 1.00 14.73 2hnt N +ATOM 2258 HN VAL F 213 18.644 3.872 14.643 1.00 0.00 2hnt H +ATOM 2259 CA VAL F 213 19.006 5.737 15.637 1.00 15.28 2hnt C +ATOM 2260 C VAL F 213 20.466 6.115 15.886 1.00 17.13 2hnt C +ATOM 2261 O VAL F 213 21.072 5.222 16.481 1.00 17.07 2hnt O +ATOM 2262 CB VAL F 213 18.427 5.083 16.897 1.00 13.13 2hnt C +ATOM 2263 CG1 VAL F 213 18.310 6.056 18.058 1.00 11.48 2hnt C +ATOM 2264 CG2 VAL F 213 17.084 4.405 16.624 1.00 13.37 2hnt C +ATOM 2265 N SER F 214 20.942 7.280 15.435 1.00 18.71 2hnt N +ATOM 2266 HN SER F 214 20.318 7.949 14.984 1.00 0.00 2hnt H +ATOM 2267 CA SER F 214 22.353 7.589 15.591 1.00 19.16 2hnt C +ATOM 2268 C SER F 214 22.784 8.426 16.757 1.00 20.01 2hnt C +ATOM 2269 O SER F 214 23.785 7.967 17.339 1.00 20.06 2hnt O +ATOM 2270 CB SER F 214 23.066 8.010 14.331 1.00 19.63 2hnt C +ATOM 2271 OG SER F 214 24.430 8.170 14.726 1.00 20.28 2hnt O +ATOM 2272 HG SER F 214 24.879 8.435 13.932 1.00 0.00 2hnt H +ATOM 2273 N TRP F 215 22.235 9.548 17.137 1.00 21.41 2hnt N +ATOM 2274 HN TRP F 215 21.457 9.919 16.592 1.00 0.00 2hnt H +ATOM 2275 CA TRP F 215 22.690 10.305 18.321 1.00 22.09 2hnt C +ATOM 2276 C TRP F 215 21.625 11.311 18.719 1.00 23.62 2hnt C +ATOM 2277 O TRP F 215 20.670 11.507 17.960 1.00 23.92 2hnt O +ATOM 2278 CB TRP F 215 24.028 10.971 18.133 1.00 20.08 2hnt C +ATOM 2279 CG TRP F 215 24.247 12.032 17.128 1.00 18.90 2hnt C +ATOM 2280 CD1 TRP F 215 25.049 11.992 16.008 1.00 18.13 2hnt C +ATOM 2281 CD2 TRP F 215 23.888 13.423 17.282 1.00 18.35 2hnt C +ATOM 2282 NE1 TRP F 215 25.114 13.202 15.372 1.00 17.59 2hnt N +ATOM 2283 HE1 TRP F 215 25.596 13.400 14.495 1.00 0.00 2hnt H +ATOM 2284 CE2 TRP F 215 24.400 14.109 16.144 1.00 18.12 2hnt C +ATOM 2285 CE3 TRP F 215 23.184 14.102 18.280 1.00 16.86 2hnt C +ATOM 2286 CZ2 TRP F 215 24.201 15.476 15.968 1.00 16.24 2hnt C +ATOM 2287 CZ3 TRP F 215 22.958 15.447 18.103 1.00 17.08 2hnt C +ATOM 2288 CH2 TRP F 215 23.462 16.096 16.968 1.00 16.86 2hnt C +ATOM 2289 N GLY F 216 21.831 11.962 19.834 1.00 25.41 2hnt N +ATOM 2290 HN GLY F 216 22.660 11.723 20.379 1.00 0.00 2hnt H +ATOM 2291 CA GLY F 216 20.956 13.006 20.350 1.00 27.67 2hnt C +ATOM 2292 C GLY F 216 21.697 14.081 21.170 1.00 29.62 2hnt C +ATOM 2293 O GLY F 216 22.797 14.593 20.912 1.00 29.35 2hnt O +ATOM 2294 N GLU F 217 20.955 14.433 22.216 1.00 30.82 2hnt N +ATOM 2295 HN GLU F 217 20.062 13.946 22.291 1.00 0.00 2hnt H +ATOM 2296 CA GLU F 217 21.214 15.403 23.271 1.00 31.43 2hnt C +ATOM 2297 C GLU F 217 20.115 15.265 24.329 1.00 31.68 2hnt C +ATOM 2298 O GLU F 217 19.223 16.119 24.361 1.00 31.77 2hnt O +ATOM 2299 CB GLU F 217 21.151 16.846 22.762 1.00 31.26 2hnt C +ATOM 2300 CG GLU F 217 22.357 17.296 21.948 1.00 32.61 2hnt C +ATOM 2301 CD GLU F 217 22.024 18.282 20.868 1.00 33.61 2hnt C +ATOM 2302 OE1 GLU F 217 21.310 17.715 19.995 1.00 35.32 2hnt O +ATOM 2303 OE2 GLU F 217 22.418 19.430 20.914 1.00 33.06 2hnt O +ATOM 2304 N GLY F 219 20.135 14.198 25.101 1.00 32.07 2hnt N +ATOM 2305 HN GLY F 219 20.882 13.509 25.015 1.00 0.00 2hnt H +ATOM 2306 CA GLY F 219 19.058 14.019 26.091 1.00 32.93 2hnt C +ATOM 2307 C GLY F 219 17.961 13.167 25.464 1.00 34.03 2hnt C +ATOM 2308 O GLY F 219 18.198 12.353 24.559 1.00 34.48 2hnt O +ATOM 2309 N CYS F 220 16.756 13.331 25.957 1.00 34.93 2hnt N +ATOM 2310 HN CYS F 220 16.592 14.034 26.678 1.00 0.00 2hnt H +ATOM 2311 CA CYS F 220 15.682 12.533 25.489 1.00 35.69 2hnt C +ATOM 2312 C CYS F 220 14.324 13.384 25.912 1.00 36.21 2hnt C +ATOM 2313 O CYS F 220 14.179 13.787 27.075 1.00 36.75 2hnt O +ATOM 2314 CB CYS F 220 15.489 11.222 26.254 0.01 37.63 2hnt C +ATOM 2315 SG CYS F 220 16.862 9.993 25.983 1.00 39.42 2hnt S +ATOM 2316 N ASP F 221 13.413 13.537 24.980 1.00 36.17 2hnt N +ATOM 2317 HN ASP F 221 13.635 13.120 24.076 1.00 0.00 2hnt H +ATOM 2318 CA ASP F 221 12.141 14.213 25.055 1.00 35.66 2hnt C +ATOM 2319 C ASP F 221 12.245 15.723 25.265 1.00 35.16 2hnt C +ATOM 2320 O ASP F 221 11.222 16.367 25.548 1.00 35.85 2hnt O +ATOM 2321 CB ASP F 221 11.175 13.582 26.064 1.00 36.59 2hnt C +ATOM 2322 CG ASP F 221 9.796 13.501 25.368 1.00 37.85 2hnt C +ATOM 2323 OD1 ASP F 221 9.782 13.624 24.122 1.00 36.97 2hnt O +ATOM 2324 OD2 ASP F 221 8.810 13.221 26.094 1.00 37.66 2hnt O +ATOM 2325 N ARG F 221A 13.399 16.292 25.006 1.00 34.06 2hnt N +ATOM 2326 HN ARG F 221A 14.155 15.699 24.662 1.00 0.00 2hnt H +ATOM 2327 CA ARG F 221A 13.676 17.722 25.177 1.00 32.51 2hnt C +ATOM 2328 C ARG F 221A 13.069 18.591 24.069 1.00 31.34 2hnt C +ATOM 2329 O ARG F 221A 13.449 18.513 22.872 1.00 30.77 2hnt O +ATOM 2330 CB ARG F 221A 15.203 17.945 25.301 1.00 30.76 2hnt C +ATOM 2331 CG ARG F 221A 16.011 16.757 25.836 0.01 30.90 2hnt C +ATOM 2332 CD ARG F 221A 17.262 17.289 26.459 0.01 30.64 2hnt C +ATOM 2333 NE ARG F 221A 18.106 16.250 27.027 0.01 30.49 2hnt N +ATOM 2334 HE ARG F 221A 18.180 15.354 26.544 1.00 0.00 2hnt H +ATOM 2335 CZ ARG F 221A 18.788 16.433 28.163 0.01 30.38 2hnt C +ATOM 2336 NH1 ARG F 221A 18.715 17.583 28.826 0.01 30.32 2hnt N +ATOM 2337 1HH1 ARG F 221A 19.235 17.723 29.692 1.00 0.00 2hnt H +ATOM 2338 2HH1 ARG F 221A 18.122 18.333 28.470 1.00 0.00 2hnt H +ATOM 2339 NH2 ARG F 221A 19.561 15.455 28.628 0.01 30.33 2hnt N +ATOM 2340 1HH2 ARG F 221A 20.081 15.595 29.494 1.00 0.00 2hnt H +ATOM 2341 2HH2 ARG F 221A 19.617 14.573 28.119 1.00 0.00 2hnt H +ATOM 2342 N ASP F 222 12.205 19.510 24.516 1.00 30.41 2hnt N +ATOM 2343 HN ASP F 222 11.967 19.525 25.508 1.00 0.00 2hnt H +ATOM 2344 CA ASP F 222 11.584 20.507 23.611 1.00 29.34 2hnt C +ATOM 2345 C ASP F 222 12.649 21.200 22.761 1.00 28.55 2hnt C +ATOM 2346 O ASP F 222 13.599 21.728 23.388 1.00 29.30 2hnt O +ATOM 2347 CB ASP F 222 10.917 21.596 24.449 1.00 28.90 2hnt C +ATOM 2348 CG ASP F 222 9.722 21.076 25.202 1.00 30.26 2hnt C +ATOM 2349 OD1 ASP F 222 8.811 20.591 24.499 1.00 31.25 2hnt O +ATOM 2350 OD2 ASP F 222 9.671 21.141 26.438 1.00 31.91 2hnt O +ATOM 2351 N GLY F 223 12.593 21.227 21.450 1.00 27.01 2hnt N +ATOM 2352 HN GLY F 223 11.865 20.734 20.933 1.00 0.00 2hnt H +ATOM 2353 CA GLY F 223 13.634 22.004 20.768 1.00 25.61 2hnt C +ATOM 2354 C GLY F 223 14.846 21.266 20.272 1.00 24.74 2hnt C +ATOM 2355 O GLY F 223 15.633 21.941 19.569 1.00 24.37 2hnt O +ATOM 2356 N LYS F 224 14.946 19.996 20.611 1.00 24.19 2hnt N +ATOM 2357 HN LYS F 224 14.247 19.604 21.242 1.00 0.00 2hnt H +ATOM 2358 CA LYS F 224 16.028 19.111 20.118 1.00 23.65 2hnt C +ATOM 2359 C LYS F 224 15.501 17.919 19.301 1.00 22.87 2hnt C +ATOM 2360 O LYS F 224 14.572 17.247 19.773 1.00 22.40 2hnt O +ATOM 2361 CB LYS F 224 16.795 18.598 21.325 1.00 24.89 2hnt C +ATOM 2362 CG LYS F 224 18.107 19.252 21.687 1.00 25.88 2hnt C +ATOM 2363 CD LYS F 224 17.965 20.606 22.358 1.00 28.07 2hnt C +ATOM 2364 CE LYS F 224 19.335 21.297 22.426 1.00 28.36 2hnt C +ATOM 2365 NZ LYS F 224 19.992 21.106 21.104 1.00 27.70 2hnt N +ATOM 2366 HZ1 LYS F 224 20.902 21.565 21.149 1.00 0.00 2hnt H +ATOM 2367 HZ2 LYS F 224 19.420 21.429 20.324 1.00 0.00 2hnt H +ATOM 2368 HZ3 LYS F 224 20.052 20.126 20.826 1.00 0.00 2hnt H +ATOM 2369 N TYR F 225 16.067 17.580 18.161 1.00 22.63 2hnt N +ATOM 2370 HN TYR F 225 16.849 18.148 17.835 1.00 0.00 2hnt H +ATOM 2371 CA TYR F 225 15.655 16.441 17.320 1.00 23.13 2hnt C +ATOM 2372 C TYR F 225 16.682 15.310 17.489 1.00 23.07 2hnt C +ATOM 2373 O TYR F 225 17.737 15.509 18.104 1.00 22.78 2hnt O +ATOM 2374 CB TYR F 225 15.314 16.724 15.812 1.00 23.58 2hnt C +ATOM 2375 CG TYR F 225 14.402 17.954 15.772 1.00 24.09 2hnt C +ATOM 2376 CD1 TYR F 225 13.078 17.798 16.203 1.00 23.96 2hnt C +ATOM 2377 CD2 TYR F 225 14.937 19.259 15.740 1.00 23.31 2hnt C +ATOM 2378 CE1 TYR F 225 12.274 18.904 16.482 1.00 24.79 2hnt C +ATOM 2379 CE2 TYR F 225 14.135 20.366 15.982 1.00 23.70 2hnt C +ATOM 2380 CZ TYR F 225 12.789 20.201 16.341 1.00 24.43 2hnt C +ATOM 2381 OH TYR F 225 11.921 21.238 16.579 1.00 22.11 2hnt O +ATOM 2382 HH TYR F 225 12.270 22.116 16.483 1.00 0.00 2hnt H +ATOM 2383 N GLY F 226 16.326 14.111 17.004 1.00 22.48 2hnt N +ATOM 2384 HN GLY F 226 15.427 14.008 16.533 1.00 0.00 2hnt H +ATOM 2385 CA GLY F 226 17.214 12.936 17.140 1.00 20.49 2hnt C +ATOM 2386 C GLY F 226 17.821 12.646 15.771 1.00 19.12 2hnt C +ATOM 2387 O GLY F 226 17.021 12.587 14.821 1.00 19.01 2hnt O +ATOM 2388 N PHE F 227 19.130 12.462 15.802 1.00 17.89 2hnt N +ATOM 2389 HN PHE F 227 19.606 12.521 16.702 1.00 0.00 2hnt H +ATOM 2390 CA PHE F 227 19.938 12.176 14.599 1.00 16.80 2hnt C +ATOM 2391 C PHE F 227 19.960 10.690 14.263 1.00 15.95 2hnt C +ATOM 2392 O PHE F 227 19.970 9.872 15.214 1.00 14.96 2hnt O +ATOM 2393 CB PHE F 227 21.289 12.898 14.646 1.00 17.11 2hnt C +ATOM 2394 CG PHE F 227 21.060 14.365 14.338 1.00 15.43 2hnt C +ATOM 2395 CD1 PHE F 227 20.274 15.116 15.241 1.00 15.08 2hnt C +ATOM 2396 CD2 PHE F 227 21.407 14.868 13.086 1.00 13.85 2hnt C +ATOM 2397 CE1 PHE F 227 19.904 16.420 14.894 1.00 14.02 2hnt C +ATOM 2398 CE2 PHE F 227 21.039 16.175 12.744 1.00 12.61 2hnt C +ATOM 2399 CZ PHE F 227 20.256 16.919 13.634 1.00 12.80 2hnt C +ATOM 2400 N TYR F 228 19.802 10.469 12.940 1.00 15.39 2hnt N +ATOM 2401 HN TYR F 228 19.805 11.281 12.322 1.00 0.00 2hnt H +ATOM 2402 CA TYR F 228 19.625 9.143 12.322 1.00 14.52 2hnt C +ATOM 2403 C TYR F 228 20.526 8.765 11.150 1.00 15.28 2hnt C +ATOM 2404 O TYR F 228 20.688 9.644 10.273 1.00 15.46 2hnt O +ATOM 2405 CB TYR F 228 18.166 9.074 11.832 1.00 10.00 2hnt C +ATOM 2406 CG TYR F 228 17.188 9.125 12.954 1.00 10.00 2hnt C +ATOM 2407 CD1 TYR F 228 16.704 10.295 13.507 1.00 10.00 2hnt C +ATOM 2408 CD2 TYR F 228 16.811 7.910 13.522 1.00 10.00 2hnt C +ATOM 2409 CE1 TYR F 228 15.852 10.240 14.626 1.00 10.00 2hnt C +ATOM 2410 CE2 TYR F 228 15.961 7.797 14.631 1.00 10.00 2hnt C +ATOM 2411 CZ TYR F 228 15.530 9.001 15.178 1.00 10.00 2hnt C +ATOM 2412 OH TYR F 228 14.682 8.882 16.242 1.00 10.86 2hnt O +ATOM 2413 HH TYR F 228 14.388 9.704 16.616 1.00 0.00 2hnt H +ATOM 2414 N THR F 229 21.143 7.564 11.135 1.00 15.52 2hnt N +ATOM 2415 HN THR F 229 20.995 6.883 11.879 1.00 0.00 2hnt H +ATOM 2416 CA THR F 229 22.037 7.277 10.004 1.00 16.62 2hnt C +ATOM 2417 C THR F 229 21.128 7.155 8.783 1.00 18.22 2hnt C +ATOM 2418 O THR F 229 20.051 6.565 8.899 1.00 19.41 2hnt O +ATOM 2419 CB THR F 229 23.028 6.061 10.061 1.00 15.75 2hnt C +ATOM 2420 OG1 THR F 229 23.731 6.102 11.341 1.00 16.26 2hnt O +ATOM 2421 HG1 THR F 229 24.331 5.366 11.375 1.00 0.00 2hnt H +ATOM 2422 CG2 THR F 229 24.034 6.003 8.921 1.00 12.54 2hnt C +ATOM 2423 N HIS F 230 21.472 7.816 7.723 1.00 19.23 2hnt N +ATOM 2424 HN HIS F 230 22.326 8.368 7.806 1.00 0.00 2hnt H +ATOM 2425 CA HIS F 230 20.807 7.879 6.429 1.00 19.65 2hnt C +ATOM 2426 C HIS F 230 21.242 6.628 5.659 1.00 19.76 2hnt C +ATOM 2427 O HIS F 230 22.284 6.619 4.996 1.00 19.73 2hnt O +ATOM 2428 CB HIS F 230 21.239 9.118 5.603 1.00 21.43 2hnt C +ATOM 2429 CG HIS F 230 20.213 9.413 4.557 1.00 23.59 2hnt C +ATOM 2430 ND1 HIS F 230 20.364 9.212 3.216 1.00 24.30 2hnt N +ATOM 2431 HD1 HIS F 230 21.183 8.802 2.767 1.00 0.00 2hnt H +ATOM 2432 CD2 HIS F 230 18.935 9.843 4.737 1.00 24.47 2hnt C +ATOM 2433 CE1 HIS F 230 19.271 9.637 2.588 1.00 25.17 2hnt C +ATOM 2434 NE2 HIS F 230 18.391 10.036 3.494 1.00 25.70 2hnt N +ATOM 2435 HE2 HIS F 230 17.467 10.421 3.300 1.00 0.00 2hnt H +ATOM 2436 N VAL F 231 20.425 5.613 5.815 1.00 20.15 2hnt N +ATOM 2437 HN VAL F 231 19.586 5.774 6.372 1.00 0.00 2hnt H +ATOM 2438 CA VAL F 231 20.610 4.263 5.259 1.00 20.21 2hnt C +ATOM 2439 C VAL F 231 20.785 4.255 3.761 1.00 20.77 2hnt C +ATOM 2440 O VAL F 231 21.820 3.799 3.275 1.00 20.65 2hnt O +ATOM 2441 CB VAL F 231 19.482 3.398 5.842 1.00 19.45 2hnt C +ATOM 2442 CG1 VAL F 231 19.515 1.981 5.297 1.00 20.53 2hnt C +ATOM 2443 CG2 VAL F 231 19.532 3.453 7.362 1.00 18.31 2hnt C +ATOM 2444 N PHE F 232 19.844 4.874 3.070 1.00 21.74 2hnt N +ATOM 2445 HN PHE F 232 19.068 5.283 3.590 1.00 0.00 2hnt H +ATOM 2446 CA PHE F 232 19.834 5.015 1.616 1.00 22.02 2hnt C +ATOM 2447 C PHE F 232 21.200 5.461 1.132 1.00 22.53 2hnt C +ATOM 2448 O PHE F 232 21.790 4.903 0.193 1.00 22.41 2hnt O +ATOM 2449 CB PHE F 232 18.664 5.838 1.046 1.00 22.69 2hnt C +ATOM 2450 CG PHE F 232 18.733 5.660 -0.461 1.00 23.98 2hnt C +ATOM 2451 CD1 PHE F 232 18.384 4.421 -1.006 1.00 23.65 2hnt C +ATOM 2452 CD2 PHE F 232 19.461 6.572 -1.236 1.00 24.03 2hnt C +ATOM 2453 CE1 PHE F 232 18.672 4.143 -2.328 1.00 23.83 2hnt C +ATOM 2454 CE2 PHE F 232 19.829 6.274 -2.544 1.00 22.73 2hnt C +ATOM 2455 CZ PHE F 232 19.431 5.039 -3.088 1.00 23.77 2hnt C +ATOM 2456 N ARG F 233 21.789 6.393 1.838 1.00 23.61 2hnt N +ATOM 2457 HN ARG F 233 21.289 6.756 2.649 1.00 0.00 2hnt H +ATOM 2458 CA ARG F 233 23.118 6.957 1.551 1.00 24.39 2hnt C +ATOM 2459 C ARG F 233 24.336 6.072 1.732 1.00 24.73 2hnt C +ATOM 2460 O ARG F 233 25.368 6.391 1.090 1.00 24.71 2hnt O +ATOM 2461 CB ARG F 233 23.300 8.289 2.306 1.00 24.89 2hnt C +ATOM 2462 CG ARG F 233 22.919 9.525 1.518 1.00 25.72 2hnt C +ATOM 2463 CD ARG F 233 22.695 10.747 2.358 1.00 27.23 2hnt C +ATOM 2464 NE ARG F 233 22.904 11.938 1.558 1.00 28.86 2hnt N +ATOM 2465 HE ARG F 233 23.428 11.764 0.701 1.00 0.00 2hnt H +ATOM 2466 CZ ARG F 233 22.555 13.200 1.712 0.01 28.61 2hnt C +ATOM 2467 NH1 ARG F 233 21.835 13.600 2.759 0.01 28.74 2hnt N +ATOM 2468 1HH1 ARG F 233 21.576 12.899 3.453 1.00 0.00 2hnt H +ATOM 2469 2HH1 ARG F 233 21.565 14.576 2.878 1.00 0.00 2hnt H +ATOM 2470 NH2 ARG F 233 22.894 14.118 0.803 0.01 28.74 2hnt N +ATOM 2471 1HH2 ARG F 233 23.445 13.812 0.001 1.00 0.00 2hnt H +ATOM 2472 2HH2 ARG F 233 22.624 15.094 0.922 1.00 0.00 2hnt H +ATOM 2473 N LEU F 234 24.345 5.023 2.530 1.00 25.39 2hnt N +ATOM 2474 HN LEU F 234 23.477 4.809 3.022 1.00 0.00 2hnt H +ATOM 2475 CA LEU F 234 25.494 4.127 2.780 1.00 25.91 2hnt C +ATOM 2476 C LEU F 234 25.259 2.717 2.231 1.00 27.39 2hnt C +ATOM 2477 O LEU F 234 26.001 1.735 2.525 1.00 27.77 2hnt O +ATOM 2478 CB LEU F 234 25.672 4.163 4.306 1.00 24.49 2hnt C +ATOM 2479 CG LEU F 234 25.588 5.602 4.816 1.00 25.22 2hnt C +ATOM 2480 CD1 LEU F 234 24.997 5.749 6.194 1.00 24.31 2hnt C +ATOM 2481 CD2 LEU F 234 26.990 6.205 4.728 1.00 25.33 2hnt C +ATOM 2482 N LYS F 235 24.199 2.637 1.410 1.00 27.85 2hnt N +ATOM 2483 HN LYS F 235 23.684 3.499 1.231 1.00 0.00 2hnt H +ATOM 2484 CA LYS F 235 23.716 1.422 0.749 1.00 28.09 2hnt C +ATOM 2485 C LYS F 235 24.726 0.887 -0.264 1.00 28.20 2hnt C +ATOM 2486 O LYS F 235 24.855 -0.349 -0.316 1.00 28.24 2hnt O +ATOM 2487 CB LYS F 235 22.388 1.583 0.030 1.00 28.86 2hnt C +ATOM 2488 CG LYS F 235 21.545 0.301 -0.036 1.00 29.11 2hnt C +ATOM 2489 CD LYS F 235 20.447 0.536 -1.066 1.00 30.25 2hnt C +ATOM 2490 CE LYS F 235 19.191 -0.297 -0.895 1.00 29.59 2hnt C +ATOM 2491 NZ LYS F 235 18.652 -0.585 -2.254 1.00 30.06 2hnt N +ATOM 2492 HZ1 LYS F 235 17.807 -1.145 -2.139 1.00 0.00 2hnt H +ATOM 2493 HZ2 LYS F 235 19.338 -1.023 -2.868 1.00 0.00 2hnt H +ATOM 2494 HZ3 LYS F 235 18.497 0.258 -2.806 1.00 0.00 2hnt H +ATOM 2495 N LYS F 236 25.305 1.762 -1.077 1.00 28.07 2hnt N +ATOM 2496 HN LYS F 236 25.007 2.737 -1.086 1.00 0.00 2hnt H +ATOM 2497 CA LYS F 236 26.387 1.299 -1.967 1.00 27.86 2hnt C +ATOM 2498 C LYS F 236 27.343 0.457 -1.069 1.00 27.17 2hnt C +ATOM 2499 O LYS F 236 27.673 -0.695 -1.415 1.00 27.43 2hnt O +ATOM 2500 CB LYS F 236 27.260 2.363 -2.590 1.00 30.67 2hnt C +ATOM 2501 CG LYS F 236 26.910 3.135 -3.845 1.00 33.74 2hnt C +ATOM 2502 CD LYS F 236 26.452 4.571 -3.575 1.00 36.19 2hnt C +ATOM 2503 CE LYS F 236 26.467 5.494 -4.783 1.00 36.36 2hnt C +ATOM 2504 NZ LYS F 236 27.826 5.963 -5.174 1.00 35.32 2hnt N +ATOM 2505 HZ1 LYS F 236 27.836 6.582 -5.984 1.00 0.00 2hnt H +ATOM 2506 HZ2 LYS F 236 28.449 5.169 -5.323 1.00 0.00 2hnt H +ATOM 2507 HZ3 LYS F 236 28.294 6.404 -4.382 1.00 0.00 2hnt H +ATOM 2508 N TRP F 237 27.761 1.038 0.058 1.00 25.72 2hnt N +ATOM 2509 HN TRP F 237 27.424 1.975 0.281 1.00 0.00 2hnt H +ATOM 2510 CA TRP F 237 28.686 0.382 0.989 1.00 23.92 2hnt C +ATOM 2511 C TRP F 237 28.100 -0.975 1.415 1.00 22.87 2hnt C +ATOM 2512 O TRP F 237 28.775 -2.000 1.303 1.00 22.50 2hnt O +ATOM 2513 CB TRP F 237 28.966 1.186 2.271 1.00 21.56 2hnt C +ATOM 2514 CG TRP F 237 29.890 0.497 3.231 1.00 18.74 2hnt C +ATOM 2515 CD1 TRP F 237 31.207 0.164 2.996 1.00 18.52 2hnt C +ATOM 2516 CD2 TRP F 237 29.597 0.047 4.553 1.00 17.16 2hnt C +ATOM 2517 NE1 TRP F 237 31.740 -0.469 4.092 1.00 17.90 2hnt N +ATOM 2518 HE1 TRP F 237 32.682 -0.855 4.157 1.00 0.00 2hnt H +ATOM 2519 CE2 TRP F 237 30.795 -0.495 5.083 1.00 17.69 2hnt C +ATOM 2520 CE3 TRP F 237 28.469 0.106 5.364 1.00 16.85 2hnt C +ATOM 2521 CZ2 TRP F 237 30.887 -0.967 6.387 1.00 16.73 2hnt C +ATOM 2522 CZ3 TRP F 237 28.530 -0.429 6.636 1.00 17.02 2hnt C +ATOM 2523 CH2 TRP F 237 29.734 -0.927 7.153 1.00 16.59 2hnt C +ATOM 2524 N ILE F 238 26.920 -0.864 2.003 1.00 21.90 2hnt N +ATOM 2525 HN ILE F 238 26.478 0.049 2.116 1.00 0.00 2hnt H +ATOM 2526 CA ILE F 238 26.267 -2.067 2.484 1.00 21.66 2hnt C +ATOM 2527 C ILE F 238 26.255 -3.217 1.472 1.00 22.49 2hnt C +ATOM 2528 O ILE F 238 26.090 -4.389 1.806 1.00 21.73 2hnt O +ATOM 2529 CB ILE F 238 24.768 -1.745 2.822 1.00 18.48 2hnt C +ATOM 2530 CG1 ILE F 238 24.643 -0.670 3.909 1.00 15.81 2hnt C +ATOM 2531 CG2 ILE F 238 24.112 -3.096 3.181 1.00 17.36 2hnt C +ATOM 2532 CD1 ILE F 238 23.154 -0.539 4.334 1.00 14.04 2hnt C +ATOM 2533 N GLN F 239 26.223 -2.811 0.232 1.00 24.40 2hnt N +ATOM 2534 HN GLN F 239 26.238 -1.803 0.075 1.00 0.00 2hnt H +ATOM 2535 CA GLN F 239 26.168 -3.660 -0.947 1.00 26.98 2hnt C +ATOM 2536 C GLN F 239 27.389 -4.613 -0.987 1.00 28.12 2hnt C +ATOM 2537 O GLN F 239 27.348 -5.838 -1.085 1.00 28.02 2hnt O +ATOM 2538 CB GLN F 239 26.331 -2.835 -2.265 1.00 29.86 2hnt C +ATOM 2539 CG GLN F 239 25.302 -3.322 -3.310 1.00 32.69 2hnt C +ATOM 2540 CD GLN F 239 23.943 -3.024 -2.699 1.00 34.71 2hnt C +ATOM 2541 OE1 GLN F 239 23.323 -3.744 -1.928 1.00 35.73 2hnt O +ATOM 2542 NE2 GLN F 239 23.599 -1.751 -2.919 1.00 37.22 2hnt N +ATOM 2543 1HE2 GLN F 239 24.116 -1.151 -3.562 1.00 0.00 2hnt H +ATOM 2544 2HE2 GLN F 239 22.687 -1.551 -2.509 1.00 0.00 2hnt H +ATOM 2545 N LYS F 240 28.431 -3.843 -1.224 1.00 28.80 2hnt N +ATOM 2546 HN LYS F 240 28.194 -2.855 -1.311 1.00 0.00 2hnt H +ATOM 2547 CA LYS F 240 29.822 -4.109 -1.384 1.00 29.24 2hnt C +ATOM 2548 C LYS F 240 30.376 -5.239 -0.532 1.00 29.76 2hnt C +ATOM 2549 O LYS F 240 31.204 -5.948 -1.140 1.00 30.17 2hnt O +ATOM 2550 CB LYS F 240 30.648 -2.862 -1.055 1.00 28.93 2hnt C +ATOM 2551 CG LYS F 240 30.649 -1.777 -2.127 0.01 28.71 2hnt C +ATOM 2552 CD LYS F 240 31.637 -2.093 -3.241 0.01 28.51 2hnt C +ATOM 2553 CE LYS F 240 31.923 -0.883 -4.107 0.01 28.38 2hnt C +ATOM 2554 NZ LYS F 240 32.999 -1.186 -5.085 0.01 28.31 2hnt N +ATOM 2555 HZ1 LYS F 240 33.192 -0.371 -5.668 1.00 0.00 2hnt H +ATOM 2556 HZ2 LYS F 240 32.781 -2.010 -5.645 1.00 0.00 2hnt H +ATOM 2557 HZ3 LYS F 240 33.842 -1.532 -4.626 1.00 0.00 2hnt H +ATOM 2558 N VAL F 241 30.039 -5.220 0.738 1.00 29.99 2hnt N +ATOM 2559 HN VAL F 241 29.389 -4.508 1.070 1.00 0.00 2hnt H +ATOM 2560 CA VAL F 241 30.577 -6.202 1.693 1.00 30.58 2hnt C +ATOM 2561 C VAL F 241 29.663 -7.419 1.793 1.00 32.09 2hnt C +ATOM 2562 O VAL F 241 30.082 -8.563 2.067 1.00 32.54 2hnt O +ATOM 2563 CB VAL F 241 30.875 -5.557 3.061 1.00 28.33 2hnt C +ATOM 2564 CG1 VAL F 241 30.613 -4.062 3.107 1.00 26.46 2hnt C +ATOM 2565 CG2 VAL F 241 30.207 -6.266 4.223 1.00 27.42 2hnt C +ATOM 2566 N ILE F 242 28.368 -7.172 1.671 1.00 32.94 2hnt N +ATOM 2567 HN ILE F 242 28.035 -6.218 1.528 1.00 0.00 2hnt H +ATOM 2568 CA ILE F 242 27.405 -8.303 1.745 1.00 33.33 2hnt C +ATOM 2569 C ILE F 242 27.654 -9.191 0.541 1.00 33.38 2hnt C +ATOM 2570 O ILE F 242 27.878 -10.405 0.590 1.00 33.39 2hnt O +ATOM 2571 CB ILE F 242 26.029 -7.596 1.930 1.00 34.33 2hnt C +ATOM 2572 CG1 ILE F 242 25.909 -7.334 3.455 1.00 34.66 2hnt C +ATOM 2573 CG2 ILE F 242 24.843 -8.377 1.326 1.00 35.38 2hnt C +ATOM 2574 CD1 ILE F 242 24.784 -6.331 3.818 1.00 35.51 2hnt C +ATOM 2575 N ASP F 243 27.741 -8.539 -0.600 1.00 33.72 2hnt N +ATOM 2576 HN ASP F 243 27.582 -7.532 -0.574 1.00 0.00 2hnt H +ATOM 2577 CA ASP F 243 28.047 -9.137 -1.909 1.00 33.38 2hnt C +ATOM 2578 C ASP F 243 29.543 -9.489 -1.979 1.00 33.19 2hnt C +ATOM 2579 O ASP F 243 29.917 -10.036 -3.037 1.00 33.57 2hnt O +ATOM 2580 CB ASP F 243 27.622 -8.227 -3.055 0.01 33.07 2hnt C +ATOM 2581 CG ASP F 243 26.263 -8.529 -3.649 0.01 32.89 2hnt C +ATOM 2582 OD1 ASP F 243 25.868 -9.713 -3.576 0.01 32.77 2hnt O +ATOM 2583 OD2 ASP F 243 25.609 -7.639 -4.217 0.01 32.79 2hnt O +ATOM 2584 N GLN F 244 30.281 -9.184 -0.934 1.00 32.75 2hnt N +ATOM 2585 HN GLN F 244 29.831 -8.760 -0.123 1.00 0.00 2hnt H +ATOM 2586 CA GLN F 244 31.727 -9.430 -0.890 1.00 33.02 2hnt C +ATOM 2587 C GLN F 244 32.186 -10.498 0.104 1.00 32.49 2hnt C +ATOM 2588 O GLN F 244 32.257 -10.239 1.322 1.00 31.82 2hnt O +ATOM 2589 CB GLN F 244 32.584 -8.166 -0.748 1.00 34.75 2hnt C +ATOM 2590 CG GLN F 244 32.840 -7.492 -2.094 1.00 37.75 2hnt C +ATOM 2591 CD GLN F 244 33.813 -8.287 -2.945 1.00 39.78 2hnt C +ATOM 2592 OE1 GLN F 244 34.285 -9.356 -2.526 1.00 41.72 2hnt O +ATOM 2593 NE2 GLN F 244 34.201 -7.763 -4.111 1.00 39.47 2hnt N +ATOM 2594 1HE2 GLN F 244 33.813 -6.885 -4.455 1.00 0.00 2hnt H +ATOM 2595 2HE2 GLN F 244 34.855 -8.297 -4.683 1.00 0.00 2hnt H +TER 2596 GLN F 244 +HETATM 1 C UNK N 1 25.669 10.661 21.472 0.00 0.00 2hnt C +HETATM 2 O UNK N 1 24.450 10.534 21.482 0.00 0.00 2hnt O +HETATM 3 N UNK N 1 26.465 9.553 21.329 0.00 0.00 2hnt N +HETATM 4 C UNK N 1 25.962 8.193 21.241 0.00 0.00 2hnt C +HETATM 5 C UNK N 1 27.225 7.365 21.513 0.00 0.00 2hnt C +HETATM 6 C UNK N 1 28.298 8.201 20.852 0.00 0.00 2hnt C +HETATM 7 C UNK N 1 27.914 9.609 21.302 0.00 0.00 2hnt C +HETATM 8 C UNK N 1 26.267 12.042 21.694 0.00 0.00 2hnt C +HETATM 9 C UNK N 1 25.868 13.015 20.564 0.00 0.00 2hnt C +HETATM 10 C UNK N 1 27.040 13.294 19.656 0.00 0.00 2hnt C +HETATM 11 C UNK N 1 28.254 12.608 19.841 0.00 0.00 2hnt C +HETATM 12 C UNK N 1 29.344 12.872 19.006 0.00 0.00 2hnt C +HETATM 13 C UNK N 1 29.236 13.832 17.995 0.00 0.00 2hnt C +HETATM 14 C UNK N 1 28.035 14.523 17.811 0.00 0.00 2hnt C +HETATM 15 C UNK N 1 26.937 14.250 18.633 0.00 0.00 2hnt C +HETATM 16 N UNK N 1 25.848 12.558 23.004 0.00 0.00 2hnt N +HETATM 17 H UNK N 1 26.258 11.983 23.774 0.00 0.00 2hnt H +HETATM 18 H UNK N 1 26.159 13.552 23.125 0.00 0.00 2hnt H +HETATM 19 C UNK N 1 24.917 7.853 22.285 0.00 0.00 2hnt C +HETATM 20 N UNK N 1 23.667 7.481 21.901 0.00 0.00 2hnt N +HETATM 21 H UNK N 1 23.456 7.414 20.892 0.00 0.00 2hnt H +HETATM 22 O UNK N 1 25.223 7.856 23.471 0.00 0.00 2hnt O +HETATM 23 C UNK N 1 22.657 7.093 22.871 0.00 0.00 2hnt C +HETATM 24 C UNK N 1 21.468 8.023 22.807 0.00 0.00 2hnt C +HETATM 25 C UNK N 1 20.745 8.128 21.607 0.00 0.00 2hnt C +HETATM 26 N UNK N 1 19.695 8.994 21.495 0.00 0.00 2hnt N +HETATM 27 C UNK N 1 18.988 9.089 20.216 0.00 0.00 2hnt C +HETATM 28 C UNK N 1 19.315 9.768 22.555 0.00 0.00 2hnt C +HETATM 29 C UNK N 1 19.993 9.682 23.772 0.00 0.00 2hnt C +HETATM 30 C UNK N 1 21.074 8.810 23.906 0.00 0.00 2hnt C +HETATM 31 Cl UNK N 1 21.914 8.725 25.451 0.00 0.00 2hntCl \ No newline at end of file diff --git a/mdsapt/tests/testing_resources/docking_sep_test/2hnt.pdb b/mdsapt/tests/testing_resources/docking_sep_test/2hnt.pdb new file mode 100644 index 0000000..1a12d83 --- /dev/null +++ b/mdsapt/tests/testing_resources/docking_sep_test/2hnt.pdb @@ -0,0 +1,2600 @@ +REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0 +ATOM 1 N ALA L 1B 13.700 -10.534 -0.796 1.00 32.28 2hnt N +ATOM 2 HN1 ALA L 1B 13.572 -9.884 -0.020 1.00 0.00 2hnt H +ATOM 3 HN2 ALA L 1B 14.531 -10.287 -1.333 1.00 0.00 2hnt H +ATOM 4 HN3 ALA L 1B 13.982 -11.451 -0.450 1.00 0.00 2hnt H +ATOM 5 CA ALA L 1B 12.524 -10.658 -1.691 1.00 32.29 2hnt C +ATOM 6 C ALA L 1B 11.153 -10.854 -1.031 1.00 31.31 2hnt C +ATOM 7 O ALA L 1B 10.131 -10.616 -1.704 1.00 31.90 2hnt O +ATOM 8 CB ALA L 1B 12.715 -11.625 -2.846 1.00 32.81 2hnt C +ATOM 9 N ASP L 1A 11.090 -11.158 0.217 1.00 29.87 2hnt N +ATOM 10 HN ASP L 1A 11.982 -11.348 0.674 1.00 0.00 2hnt H +ATOM 11 CA ASP L 1A 9.908 -11.266 1.063 1.00 28.87 2hnt C +ATOM 12 C ASP L 1A 10.216 -10.309 2.232 1.00 27.27 2hnt C +ATOM 13 O ASP L 1A 9.609 -10.450 3.284 1.00 27.01 2hnt O +ATOM 14 CB ASP L 1A 9.694 -12.706 1.476 1.00 33.00 2hnt C +ATOM 15 CG ASP L 1A 8.351 -13.244 1.931 1.00 33.76 2hnt C +ATOM 16 OD1 ASP L 1A 7.636 -13.736 1.024 0.01 33.54 2hnt O +ATOM 17 OD2 ASP L 1A 8.010 -13.342 3.131 1.00 33.52 2hnt O +ATOM 18 N CYS L 1 11.115 -9.369 1.983 1.00 25.89 2hnt N +ATOM 19 HN CYS L 1 11.551 -9.384 1.061 1.00 0.00 2hnt H +ATOM 20 CA CYS L 1 11.549 -8.301 2.907 1.00 24.09 2hnt C +ATOM 21 C CYS L 1 10.435 -7.348 3.258 1.00 23.44 2hnt C +ATOM 22 O CYS L 1 9.773 -6.982 2.279 1.00 24.00 2hnt O +ATOM 23 CB CYS L 1 12.782 -7.546 2.408 1.00 20.26 2hnt C +ATOM 24 SG CYS L 1 12.365 -6.149 1.256 1.00 17.87 2hnt S +ATOM 25 N GLY L 2 10.182 -7.040 4.485 1.00 22.86 2hnt N +ATOM 26 HN GLY L 2 10.723 -7.540 5.190 1.00 0.00 2hnt H +ATOM 27 CA GLY L 2 9.229 -6.076 4.987 1.00 22.16 2hnt C +ATOM 28 C GLY L 2 7.803 -6.438 5.273 1.00 21.95 2hnt C +ATOM 29 O GLY L 2 7.001 -5.590 5.720 1.00 21.96 2hnt O +ATOM 30 N LEU L 3 7.418 -7.620 4.869 1.00 22.08 2hnt N +ATOM 31 HN LEU L 3 8.128 -8.208 4.432 1.00 0.00 2hnt H +ATOM 32 CA LEU L 3 6.057 -8.193 4.980 1.00 22.21 2hnt C +ATOM 33 C LEU L 3 6.063 -8.846 6.335 1.00 22.68 2hnt C +ATOM 34 O LEU L 3 7.090 -9.481 6.647 1.00 24.16 2hnt O +ATOM 35 CB LEU L 3 5.904 -9.170 3.809 1.00 22.88 2hnt C +ATOM 36 CG LEU L 3 5.903 -8.489 2.442 1.00 23.80 2hnt C +ATOM 37 CD1 LEU L 3 6.161 -9.496 1.348 1.00 23.51 2hnt C +ATOM 38 CD2 LEU L 3 4.503 -7.859 2.354 1.00 24.87 2hnt C +ATOM 39 N ARG L 4 4.998 -8.857 7.060 1.00 22.61 2hnt N +ATOM 40 HN ARG L 4 4.098 -8.520 6.717 1.00 0.00 2hnt H +ATOM 41 CA ARG L 4 5.179 -9.401 8.442 1.00 22.70 2hnt C +ATOM 42 C ARG L 4 4.125 -10.434 8.722 1.00 23.88 2hnt C +ATOM 43 O ARG L 4 2.876 -10.280 8.741 1.00 23.93 2hnt O +ATOM 44 CB ARG L 4 5.469 -8.134 9.208 1.00 20.00 2hnt C +ATOM 45 CG ARG L 4 5.246 -8.086 10.682 1.00 20.98 2hnt C +ATOM 46 CD ARG L 4 5.414 -6.724 11.260 1.00 19.36 2hnt C +ATOM 47 NE ARG L 4 4.798 -5.723 10.421 1.00 19.88 2hnt N +ATOM 48 HE ARG L 4 4.996 -5.668 9.422 1.00 0.00 2hnt H +ATOM 49 CZ ARG L 4 3.946 -4.862 11.023 1.00 20.36 2hnt C +ATOM 50 NH1 ARG L 4 3.711 -4.912 12.319 1.00 19.68 2hnt N +ATOM 51 1HH1 ARG L 4 3.069 -4.263 12.773 1.00 0.00 2hnt H +ATOM 52 2HH1 ARG L 4 4.211 -5.601 12.880 1.00 0.00 2hnt H +ATOM 53 NH2 ARG L 4 3.292 -3.961 10.289 1.00 20.41 2hnt N +ATOM 54 1HH2 ARG L 4 2.650 -3.312 10.743 1.00 0.00 2hnt H +ATOM 55 2HH2 ARG L 4 3.474 -3.922 9.286 1.00 0.00 2hnt H +ATOM 56 N PRO L 5 4.671 -11.659 8.841 1.00 24.49 2hnt N +ATOM 57 CA PRO L 5 3.878 -12.862 9.113 1.00 24.64 2hnt C +ATOM 58 C PRO L 5 2.699 -12.624 10.018 1.00 24.56 2hnt C +ATOM 59 O PRO L 5 1.578 -13.002 9.650 1.00 25.36 2hnt O +ATOM 60 CB PRO L 5 4.876 -13.931 9.517 1.00 24.62 2hnt C +ATOM 61 CG PRO L 5 6.248 -13.445 9.173 1.00 24.53 2hnt C +ATOM 62 CD PRO L 5 6.104 -11.983 8.793 1.00 24.80 2hnt C +ATOM 63 N LEU L 6 2.819 -11.956 11.137 1.00 24.16 2hnt N +ATOM 64 HN LEU L 6 3.729 -11.604 11.433 1.00 0.00 2hnt H +ATOM 65 CA LEU L 6 1.637 -11.721 11.954 1.00 23.90 2hnt C +ATOM 66 C LEU L 6 0.838 -10.465 11.570 1.00 24.04 2hnt C +ATOM 67 O LEU L 6 -0.051 -10.028 12.312 1.00 24.88 2hnt O +ATOM 68 CB LEU L 6 2.065 -11.739 13.430 1.00 23.80 2hnt C +ATOM 69 CG LEU L 6 1.996 -13.128 14.057 1.00 22.79 2hnt C +ATOM 70 CD1 LEU L 6 3.119 -14.048 13.579 1.00 22.36 2hnt C +ATOM 71 CD2 LEU L 6 2.091 -13.091 15.584 1.00 21.93 2hnt C +ATOM 72 N PHE L 7 1.093 -9.865 10.405 1.00 23.39 2hnt N +ATOM 73 HN PHE L 7 1.837 -10.204 9.795 1.00 0.00 2hnt H +ATOM 74 CA PHE L 7 0.269 -8.694 10.018 1.00 22.44 2hnt C +ATOM 75 C PHE L 7 0.017 -8.571 8.498 1.00 22.61 2hnt C +ATOM 76 O PHE L 7 -1.093 -8.823 8.012 1.00 23.25 2hnt O +ATOM 77 CB PHE L 7 0.926 -7.385 10.473 1.00 19.40 2hnt C +ATOM 78 CG PHE L 7 1.035 -7.254 11.998 1.00 15.07 2hnt C +ATOM 79 CD1 PHE L 7 -0.065 -6.828 12.758 1.00 12.69 2hnt C +ATOM 80 CD2 PHE L 7 2.242 -7.557 12.636 1.00 13.98 2hnt C +ATOM 81 CE1 PHE L 7 0.045 -6.715 14.150 1.00 13.18 2hnt C +ATOM 82 CE2 PHE L 7 2.352 -7.443 14.026 1.00 12.78 2hnt C +ATOM 83 CZ PHE L 7 1.254 -7.023 14.784 1.00 12.59 2hnt C +ATOM 84 N GLU L 8 1.045 -8.212 7.747 1.00 22.53 2hnt N +ATOM 85 HN GLU L 8 1.963 -8.105 8.180 1.00 0.00 2hnt H +ATOM 86 CA GLU L 8 0.899 -7.961 6.294 1.00 22.99 2hnt C +ATOM 87 C GLU L 8 0.561 -9.248 5.519 1.00 24.21 2hnt C +ATOM 88 O GLU L 8 -0.019 -9.202 4.424 1.00 24.69 2hnt O +ATOM 89 CB GLU L 8 2.182 -7.351 5.713 1.00 22.53 2hnt C +ATOM 90 CG GLU L 8 2.236 -5.819 5.827 1.00 23.77 2hnt C +ATOM 91 CD GLU L 8 2.629 -5.336 7.226 1.00 24.31 2hnt C +ATOM 92 OE1 GLU L 8 3.316 -6.102 8.000 1.00 24.26 2hnt O +ATOM 93 OE2 GLU L 8 2.275 -4.166 7.635 1.00 23.54 2hnt O +ATOM 94 N LYS L 9 0.921 -10.393 6.088 1.00 24.78 2hnt N +ATOM 95 HN LYS L 9 1.385 -10.373 6.996 1.00 0.00 2hnt H +ATOM 96 CA LYS L 9 0.664 -11.701 5.434 1.00 25.38 2hnt C +ATOM 97 C LYS L 9 -0.762 -12.205 5.756 1.00 25.61 2hnt C +ATOM 98 O LYS L 9 -1.415 -12.859 4.932 1.00 25.71 2hnt O +ATOM 99 CB LYS L 9 1.689 -12.756 5.876 1.00 25.22 2hnt C +ATOM 100 CG LYS L 9 3.138 -12.430 5.475 1.00 23.00 2hnt C +ATOM 101 CD LYS L 9 3.415 -12.600 3.975 1.00 23.92 2hnt C +ATOM 102 CE LYS L 9 4.861 -13.007 3.665 1.00 25.68 2hnt C +ATOM 103 NZ LYS L 9 5.151 -13.047 2.221 1.00 25.58 2hnt N +ATOM 104 HZ1 LYS L 9 6.113 -13.318 2.015 1.00 0.00 2hnt H +ATOM 105 HZ2 LYS L 9 4.920 -12.157 1.779 1.00 0.00 2hnt H +ATOM 106 HZ3 LYS L 9 4.490 -13.652 1.734 1.00 0.00 2hnt H +ATOM 107 N LYS L 10 -1.218 -11.903 6.960 1.00 25.66 2hnt N +ATOM 108 HN LYS L 10 -0.598 -11.415 7.606 1.00 0.00 2hnt H +ATOM 109 CA LYS L 10 -2.589 -12.241 7.416 1.00 26.20 2hnt C +ATOM 110 C LYS L 10 -3.516 -11.081 7.051 1.00 27.06 2hnt C +ATOM 111 O LYS L 10 -4.411 -10.777 7.852 1.00 26.84 2hnt O +ATOM 112 CB LYS L 10 -2.649 -12.286 8.942 1.00 26.23 2hnt C +ATOM 113 CG LYS L 10 -2.096 -13.551 9.576 1.00 26.92 2hnt C +ATOM 114 CD LYS L 10 -2.487 -13.647 11.050 1.00 27.90 2hnt C +ATOM 115 CE LYS L 10 -2.485 -15.071 11.591 1.00 27.85 2hnt C +ATOM 116 NZ LYS L 10 -3.253 -15.202 12.837 1.00 27.90 2hnt N +ATOM 117 HZ1 LYS L 10 -3.252 -16.156 13.199 1.00 0.00 2hnt H +ATOM 118 HZ2 LYS L 10 -4.205 -14.856 12.719 1.00 0.00 2hnt H +ATOM 119 HZ3 LYS L 10 -2.924 -14.542 13.541 1.00 0.00 2hnt H +ATOM 120 N SER L 11 -3.154 -10.421 5.960 1.00 28.30 2hnt N +ATOM 121 HN SER L 11 -2.392 -10.769 5.378 1.00 0.00 2hnt H +ATOM 122 CA SER L 11 -3.866 -9.172 5.592 1.00 29.04 2hnt C +ATOM 123 C SER L 11 -4.331 -8.542 6.916 1.00 29.28 2hnt C +ATOM 124 O SER L 11 -5.540 -8.682 7.166 1.00 29.80 2hnt O +ATOM 125 CB SER L 11 -4.990 -9.322 4.599 1.00 29.76 2hnt C +ATOM 126 OG SER L 11 -4.430 -9.572 3.288 1.00 33.07 2hnt O +ATOM 127 HG SER L 11 -5.138 -9.667 2.662 1.00 0.00 2hnt H +ATOM 128 N LEU L 12 -3.386 -8.006 7.673 1.00 28.93 2hnt N +ATOM 129 HN LEU L 12 -2.425 -8.035 7.332 1.00 0.00 2hnt H +ATOM 130 CA LEU L 12 -3.637 -7.374 8.972 1.00 28.95 2hnt C +ATOM 131 C LEU L 12 -2.975 -6.030 9.263 1.00 28.73 2hnt C +ATOM 132 O LEU L 12 -2.204 -5.476 8.450 1.00 28.47 2hnt O +ATOM 133 CB LEU L 12 -3.491 -8.466 10.050 1.00 28.64 2hnt C +ATOM 134 CG LEU L 12 -4.832 -8.653 10.765 1.00 28.47 2hnt C +ATOM 135 CD1 LEU L 12 -4.850 -9.742 11.807 1.00 28.26 2hnt C +ATOM 136 CD2 LEU L 12 -5.110 -7.277 11.402 1.00 29.35 2hnt C +ATOM 137 N GLU L 13 -3.390 -5.384 10.352 1.00 28.65 2hnt N +ATOM 138 HN GLU L 13 -4.071 -5.822 10.972 1.00 0.00 2hnt H +ATOM 139 CA GLU L 13 -2.874 -4.047 10.665 1.00 29.30 2hnt C +ATOM 140 C GLU L 13 -2.606 -3.719 12.119 1.00 28.66 2hnt C +ATOM 141 O GLU L 13 -3.379 -4.196 12.975 1.00 28.98 2hnt O +ATOM 142 CB GLU L 13 -3.850 -2.944 10.267 1.00 33.71 2hnt C +ATOM 143 CG GLU L 13 -3.566 -2.122 9.003 1.00 38.33 2hnt C +ATOM 144 CD GLU L 13 -4.401 -0.853 9.013 1.00 41.62 2hnt C +ATOM 145 OE1 GLU L 13 -4.200 -0.198 10.071 1.00 42.83 2hnt O +ATOM 146 OE2 GLU L 13 -5.280 -0.650 8.183 1.00 43.24 2hnt O +ATOM 147 N ASP L 14 -1.558 -2.923 12.349 1.00 27.66 2hnt N +ATOM 148 HN ASP L 14 -0.970 -2.559 11.599 1.00 0.00 2hnt H +ATOM 149 CA ASP L 14 -1.314 -2.608 13.782 1.00 26.94 2hnt C +ATOM 150 C ASP L 14 -2.014 -1.299 14.140 1.00 26.64 2hnt C +ATOM 151 O ASP L 14 -2.555 -0.504 13.367 1.00 27.06 2hnt O +ATOM 152 CB ASP L 14 0.074 -2.875 14.290 1.00 24.89 2hnt C +ATOM 153 CG ASP L 14 1.229 -2.301 13.507 1.00 24.73 2hnt C +ATOM 154 OD1 ASP L 14 1.289 -1.054 13.416 1.00 22.84 2hnt O +ATOM 155 OD2 ASP L 14 2.084 -3.076 13.030 1.00 24.85 2hnt O +ATOM 156 N LYS L 14A -2.149 -1.124 15.433 1.00 26.26 2hnt N +ATOM 157 HN LYS L 14A -1.769 -1.855 16.034 1.00 0.00 2hnt H +ATOM 158 CA LYS L 14A -2.785 0.005 16.102 1.00 25.81 2hnt C +ATOM 159 C LYS L 14A -2.275 1.417 15.804 1.00 24.87 2hnt C +ATOM 160 O LYS L 14A -2.952 2.339 16.354 1.00 24.84 2hnt O +ATOM 161 CB LYS L 14A -2.668 -0.317 17.621 1.00 25.79 2hnt C +ATOM 162 CG LYS L 14A -1.421 0.282 18.272 0.01 25.69 2hnt C +ATOM 163 CD LYS L 14A -1.532 0.235 19.790 0.01 25.65 2hnt C +ATOM 164 CE LYS L 14A -0.504 1.110 20.475 0.01 25.63 2hnt C +ATOM 165 NZ LYS L 14A -0.703 1.091 21.947 0.01 25.59 2hnt N +ATOM 166 HZ1 LYS L 14A -0.010 1.681 22.409 1.00 0.00 2hnt H +ATOM 167 HZ2 LYS L 14A -0.700 0.141 22.318 1.00 0.00 2hnt H +ATOM 168 HZ3 LYS L 14A -1.655 1.352 22.204 1.00 0.00 2hnt H +ATOM 169 N THR L 14B -1.172 1.665 15.106 1.00 23.49 2hnt N +ATOM 170 HN THR L 14B -0.660 0.868 14.727 1.00 0.00 2hnt H +ATOM 171 CA THR L 14B -0.647 2.993 14.846 1.00 22.73 2hnt C +ATOM 172 C THR L 14B 0.037 3.084 13.476 1.00 21.80 2hnt C +ATOM 173 O THR L 14B 0.620 4.138 13.148 1.00 21.39 2hnt O +ATOM 174 CB THR L 14B 0.314 3.753 15.855 1.00 23.72 2hnt C +ATOM 175 OG1 THR L 14B 1.409 2.865 16.157 1.00 22.68 2hnt O +ATOM 176 HG1 THR L 14B 1.984 3.320 16.761 1.00 0.00 2hnt H +ATOM 177 CG2 THR L 14B -0.286 4.371 17.135 1.00 24.56 2hnt C +ATOM 178 N GLU L 14C -0.133 2.021 12.737 1.00 21.39 2hnt N +ATOM 179 HN GLU L 14C -0.634 1.209 13.097 1.00 0.00 2hnt H +ATOM 180 CA GLU L 14C 0.417 2.024 11.370 1.00 21.59 2hnt C +ATOM 181 C GLU L 14C -0.425 2.888 10.460 1.00 22.96 2hnt C +ATOM 182 O GLU L 14C 0.141 3.270 9.408 1.00 22.80 2hnt O +ATOM 183 CB GLU L 14C 0.520 0.625 10.896 1.00 20.42 2hnt C +ATOM 184 CG GLU L 14C 0.721 0.113 9.488 1.00 19.84 2hnt C +ATOM 185 CD GLU L 14C -0.142 -1.139 9.342 1.00 19.79 2hnt C +ATOM 186 OE1 GLU L 14C -0.833 -1.573 10.259 1.00 18.10 2hnt O +ATOM 187 OE2 GLU L 14C 0.095 -1.653 8.233 1.00 21.07 2hnt O +ATOM 188 N ARG L 14D -1.685 3.194 10.793 1.00 24.81 2hnt N +ATOM 189 HN ARG L 14D -2.079 2.812 11.653 1.00 0.00 2hnt H +ATOM 190 CA ARG L 14D -2.519 4.072 9.946 1.00 26.32 2hnt C +ATOM 191 C ARG L 14D -1.943 5.508 10.045 1.00 26.18 2hnt C +ATOM 192 O ARG L 14D -1.910 6.150 8.953 1.00 26.91 2hnt O +ATOM 193 CB ARG L 14D -4.031 4.104 10.038 1.00 29.81 2hnt C +ATOM 194 CG ARG L 14D -4.956 3.068 9.452 1.00 32.16 2hnt C +ATOM 195 CD ARG L 14D -6.275 3.563 8.933 0.01 35.27 2hnt C +ATOM 196 NE ARG L 14D -6.064 4.598 7.933 1.00 38.65 2hnt N +ATOM 197 HE ARG L 14D -5.338 4.421 7.239 1.00 0.00 2hnt H +ATOM 198 CZ ARG L 14D -6.723 5.757 7.829 1.00 39.78 2hnt C +ATOM 199 NH1 ARG L 14D -7.824 5.980 8.542 1.00 40.59 2hnt N +ATOM 200 1HH1 ARG L 14D -8.123 5.253 9.193 1.00 0.00 2hnt H +ATOM 201 2HH1 ARG L 14D -8.327 6.864 8.463 1.00 0.00 2hnt H +ATOM 202 NH2 ARG L 14D -6.333 6.706 6.979 0.01 39.70 2hnt N +ATOM 203 1HH2 ARG L 14D -5.489 6.535 6.432 1.00 0.00 2hnt H +ATOM 204 2HH2 ARG L 14D -6.836 7.590 6.900 1.00 0.00 2hnt H +ATOM 205 N GLU L 14E -1.324 5.818 11.143 0.01 25.57 2hnt N +ATOM 206 HN GLU L 14E -1.279 5.105 11.871 1.00 0.00 2hnt H +ATOM 207 CA GLU L 14E -0.685 7.103 11.426 1.00 24.82 2hnt C +ATOM 208 C GLU L 14E 0.497 7.418 10.498 1.00 23.90 2hnt C +ATOM 209 O GLU L 14E 0.761 8.577 10.067 1.00 23.53 2hnt O +ATOM 210 CB GLU L 14E -0.218 7.159 12.861 1.00 26.02 2hnt C +ATOM 211 CG GLU L 14E 0.822 8.116 13.430 1.00 28.43 2hnt C +ATOM 212 CD GLU L 14E 0.772 8.201 14.933 1.00 30.58 2hnt C +ATOM 213 OE1 GLU L 14E 0.411 7.108 15.456 1.00 33.15 2hnt O +ATOM 214 OE2 GLU L 14E 0.855 9.181 15.659 1.00 30.51 2hnt O +ATOM 215 N LEU L 14F 1.236 6.354 10.168 1.00 22.32 2hnt N +ATOM 216 HN LEU L 14F 1.010 5.434 10.547 1.00 0.00 2hnt H +ATOM 217 CA LEU L 14F 2.362 6.517 9.267 1.00 21.04 2hnt C +ATOM 218 C LEU L 14F 1.789 6.832 7.878 1.00 20.90 2hnt C +ATOM 219 O LEU L 14F 2.326 7.767 7.260 1.00 20.49 2hnt O +ATOM 220 CB LEU L 14F 3.352 5.369 9.252 1.00 19.53 2hnt C +ATOM 221 CG LEU L 14F 4.058 4.778 10.465 1.00 18.96 2hnt C +ATOM 222 CD1 LEU L 14F 5.177 3.826 9.999 1.00 16.19 2hnt C +ATOM 223 CD2 LEU L 14F 4.664 5.823 11.398 1.00 17.15 2hnt C +ATOM 224 N LEU L 14G 0.751 6.083 7.504 1.00 20.88 2hnt N +ATOM 225 HN LEU L 14G 0.325 5.457 8.187 1.00 0.00 2hnt H +ATOM 226 CA LEU L 14G 0.197 6.127 6.139 1.00 20.66 2hnt C +ATOM 227 C LEU L 14G -0.590 7.386 5.804 1.00 20.42 2hnt C +ATOM 228 O LEU L 14G -0.266 7.894 4.702 1.00 19.56 2hnt O +ATOM 229 CB LEU L 14G -0.296 4.762 5.675 1.00 20.93 2hnt C +ATOM 230 CG LEU L 14G 0.660 3.860 4.888 1.00 20.37 2hnt C +ATOM 231 CD1 LEU L 14G 1.198 4.548 3.639 1.00 20.42 2hnt C +ATOM 232 CD2 LEU L 14G 1.877 3.442 5.727 1.00 19.95 2hnt C +ATOM 233 N GLU L 14H -1.350 7.878 6.768 1.00 20.51 2hnt N +ATOM 234 HN GLU L 14H -1.458 7.337 7.626 1.00 0.00 2hnt H +ATOM 235 CA GLU L 14H -2.038 9.153 6.663 1.00 21.37 2hnt C +ATOM 236 C GLU L 14H -1.103 10.332 6.470 1.00 22.68 2hnt C +ATOM 237 O GLU L 14H -1.397 11.239 5.682 1.00 23.08 2hnt O +ATOM 238 CB GLU L 14H -2.897 9.539 7.850 1.00 20.41 2hnt C +ATOM 239 CG GLU L 14H -4.297 8.950 7.718 1.00 23.08 2hnt C +ATOM 240 CD GLU L 14H -4.913 8.641 9.043 1.00 25.94 2hnt C +ATOM 241 OE1 GLU L 14H -4.667 9.544 9.889 1.00 27.63 2hnt O +ATOM 242 OE2 GLU L 14H -5.590 7.649 9.307 1.00 27.42 2hnt O +ATOM 243 N SER L 14I 0.053 10.288 7.108 1.00 23.62 2hnt N +ATOM 244 HN SER L 14I 0.240 9.491 7.716 1.00 0.00 2hnt H +ATOM 245 CA SER L 14I 1.088 11.333 6.986 1.00 23.87 2hnt C +ATOM 246 C SER L 14I 1.778 11.431 5.631 1.00 24.57 2hnt C +ATOM 247 O SER L 14I 2.422 12.500 5.430 1.00 24.80 2hnt O +ATOM 248 CB SER L 14I 2.120 11.141 8.108 1.00 20.82 2hnt C +ATOM 249 OG SER L 14I 3.231 10.410 7.650 1.00 19.82 2hnt O +ATOM 250 HG SER L 14I 3.869 10.291 8.344 1.00 0.00 2hnt H +ATOM 251 N TYR L 14J 1.664 10.479 4.711 1.00 25.45 2hnt N +ATOM 252 HN TYR L 14J 1.033 9.692 4.865 1.00 0.00 2hnt H +ATOM 253 CA TYR L 14J 2.452 10.563 3.466 1.00 26.67 2hnt C +ATOM 254 C TYR L 14J 1.609 11.125 2.308 1.00 27.49 2hnt C +ATOM 255 O TYR L 14J 0.490 11.451 2.687 1.00 26.64 2hnt O +ATOM 256 CB TYR L 14J 3.167 9.288 3.032 1.00 26.89 2hnt C +ATOM 257 CG TYR L 14J 3.816 8.446 4.099 1.00 28.99 2hnt C +ATOM 258 CD1 TYR L 14J 4.223 8.958 5.350 1.00 27.92 2hnt C +ATOM 259 CD2 TYR L 14J 4.047 7.075 3.839 1.00 29.32 2hnt C +ATOM 260 CE1 TYR L 14J 4.717 8.127 6.345 1.00 27.23 2hnt C +ATOM 261 CE2 TYR L 14J 4.732 6.292 4.778 1.00 29.44 2hnt C +ATOM 262 CZ TYR L 14J 5.021 6.794 6.052 1.00 28.17 2hnt C +ATOM 263 OH TYR L 14J 5.446 5.897 6.991 1.00 25.99 2hnt O +ATOM 264 HH TYR L 14J 5.642 6.238 7.856 1.00 0.00 2hnt H +ATOM 265 N ILE L 14K 2.187 11.166 1.120 1.00 28.61 2hnt N +ATOM 266 HN ILE L 14K 3.157 10.853 1.082 1.00 0.00 2hnt H +ATOM 267 CA ILE L 14K 1.609 11.602 -0.135 0.01 30.42 2hnt C +ATOM 268 C ILE L 14K 2.046 10.750 -1.319 1.00 32.29 2hnt C +ATOM 269 O ILE L 14K 1.740 11.011 -2.508 1.00 32.93 2hnt O +ATOM 270 CB ILE L 14K 2.031 13.102 -0.388 0.01 29.15 2hnt C +ATOM 271 CG1 ILE L 14K 1.555 13.881 0.854 1.00 27.51 2hnt C +ATOM 272 CG2 ILE L 14K 1.512 13.683 -1.719 0.01 28.99 2hnt C +ATOM 273 CD1 ILE L 14K 1.694 15.424 0.735 0.01 27.94 2hnt C +ATOM 274 N ASP L 14L 2.801 9.702 -1.048 1.00 33.92 2hnt N +ATOM 275 HN ASP L 14L 3.039 9.497 -0.078 1.00 0.00 2hnt H +ATOM 276 CA ASP L 14L 3.316 8.806 -2.132 1.00 34.82 2hnt C +ATOM 277 C ASP L 14L 4.021 9.719 -3.119 1.00 35.65 2hnt C +ATOM 278 O ASP L 14L 4.498 10.796 -2.640 1.00 35.82 2hnt O +ATOM 279 CB ASP L 14L 2.206 7.870 -2.542 1.00 36.13 2hnt C +ATOM 280 CG ASP L 14L 1.212 7.738 -1.386 1.00 39.60 2hnt C +ATOM 281 OD1 ASP L 14L 1.028 8.703 -0.603 1.00 40.73 2hnt O +ATOM 282 OD2 ASP L 14L 0.577 6.672 -1.197 1.00 40.78 2hnt O +TER 283 ASP L 14L +ATOM 283 N ILE C 16 12.615 3.934 25.131 1.00 28.52 2hnt N +ATOM 284 HN1 ILE C 16 13.277 4.421 25.735 1.00 0.00 2hnt H +ATOM 285 HN2 ILE C 16 13.042 3.131 24.670 1.00 0.00 2hnt H +ATOM 286 HN3 ILE C 16 11.903 3.440 25.669 1.00 0.00 2hnt H +ATOM 287 CA ILE C 16 12.023 4.861 24.170 1.00 28.68 2hnt C +ATOM 288 C ILE C 16 11.303 5.940 24.980 1.00 28.94 2hnt C +ATOM 289 O ILE C 16 10.480 5.494 25.793 1.00 29.12 2hnt O +ATOM 290 CB ILE C 16 11.002 4.111 23.239 1.00 28.09 2hnt C +ATOM 291 CG1 ILE C 16 11.778 3.315 22.164 1.00 28.69 2hnt C +ATOM 292 CG2 ILE C 16 9.955 5.038 22.584 1.00 27.70 2hnt C +ATOM 293 CD1 ILE C 16 11.752 3.964 20.756 1.00 29.50 2hnt C +ATOM 294 N VAL C 17 11.592 7.199 24.705 1.00 28.97 2hnt N +ATOM 295 HN VAL C 17 12.283 7.415 23.986 1.00 0.00 2hnt H +ATOM 296 CA VAL C 17 10.924 8.291 25.429 1.00 29.55 2hnt C +ATOM 297 C VAL C 17 9.539 8.488 24.756 1.00 30.00 2hnt C +ATOM 298 O VAL C 17 9.368 8.530 23.531 1.00 29.58 2hnt O +ATOM 299 CB VAL C 17 11.721 9.584 25.644 1.00 29.36 2hnt C +ATOM 300 CG1 VAL C 17 11.136 10.400 26.791 1.00 28.73 2hnt C +ATOM 301 CG2 VAL C 17 13.227 9.492 25.845 1.00 29.18 2hnt C +ATOM 302 N GLU C 18 8.565 8.453 25.638 1.00 30.53 2hnt N +ATOM 303 HN GLU C 18 8.910 8.311 26.587 1.00 0.00 2hnt H +ATOM 304 CA GLU C 18 7.137 8.566 25.592 1.00 30.78 2hnt C +ATOM 305 C GLU C 18 6.340 7.744 24.583 1.00 30.56 2hnt C +ATOM 306 O GLU C 18 5.288 8.245 24.114 1.00 30.52 2hnt O +ATOM 307 CB GLU C 18 6.679 10.019 25.408 1.00 32.38 2hnt C +ATOM 308 CG GLU C 18 6.346 10.839 26.644 1.00 33.64 2hnt C +ATOM 309 CD GLU C 18 5.021 10.518 27.278 1.00 34.83 2hnt C +ATOM 310 OE1 GLU C 18 4.272 9.636 26.867 1.00 35.53 2hnt O +ATOM 311 OE2 GLU C 18 4.858 11.237 28.295 1.00 35.41 2hnt O +ATOM 312 N GLY C 19 6.746 6.503 24.383 1.00 30.10 2hnt N +ATOM 313 HN GLY C 19 7.546 6.163 24.916 1.00 0.00 2hnt H +ATOM 314 CA GLY C 19 6.101 5.588 23.429 1.00 29.34 2hnt C +ATOM 315 C GLY C 19 5.111 4.645 24.107 1.00 28.63 2hnt C +ATOM 316 O GLY C 19 4.563 4.946 25.175 1.00 28.11 2hnt O +ATOM 317 N SER C 20 4.857 3.549 23.419 1.00 28.51 2hnt N +ATOM 318 HN SER C 20 5.295 3.449 22.503 1.00 0.00 2hnt H +ATOM 319 CA SER C 20 3.983 2.459 23.886 1.00 28.57 2hnt C +ATOM 320 C SER C 20 4.615 1.120 23.475 1.00 28.92 2hnt C +ATOM 321 O SER C 20 5.515 1.065 22.623 1.00 29.18 2hnt O +ATOM 322 CB SER C 20 2.564 2.567 23.387 1.00 27.23 2hnt C +ATOM 323 OG SER C 20 2.554 2.362 21.981 1.00 25.70 2hnt O +ATOM 324 HG SER C 20 1.660 2.430 21.667 1.00 0.00 2hnt H +ATOM 325 N ASP C 21 4.166 0.080 24.121 1.00 29.52 2hnt N +ATOM 326 HN ASP C 21 3.426 0.272 24.796 1.00 0.00 2hnt H +ATOM 327 CA ASP C 21 4.570 -1.322 24.018 1.00 29.85 2hnt C +ATOM 328 C ASP C 21 4.061 -1.804 22.653 1.00 29.26 2hnt C +ATOM 329 O ASP C 21 2.892 -1.553 22.391 1.00 28.78 2hnt O +ATOM 330 CB ASP C 21 3.982 -2.201 25.124 1.00 33.13 2hnt C +ATOM 331 CG ASP C 21 3.497 -1.443 26.345 1.00 36.57 2hnt C +ATOM 332 OD1 ASP C 21 2.545 -0.604 26.334 1.00 38.42 2hnt O +ATOM 333 OD2 ASP C 21 4.147 -1.702 27.385 1.00 36.89 2hnt O +ATOM 334 N ALA C 22 4.942 -2.464 21.938 1.00 29.24 2hnt N +ATOM 335 HN ALA C 22 5.878 -2.628 22.310 1.00 0.00 2hnt H +ATOM 336 CA ALA C 22 4.584 -2.971 20.597 1.00 29.51 2hnt C +ATOM 337 C ALA C 22 3.534 -4.067 20.769 1.00 29.73 2hnt C +ATOM 338 O ALA C 22 3.070 -4.339 21.892 1.00 30.02 2hnt O +ATOM 339 CB ALA C 22 5.869 -3.491 19.947 1.00 28.41 2hnt C +ATOM 340 N GLU C 23 3.210 -4.701 19.676 1.00 29.67 2hnt N +ATOM 341 HN GLU C 23 3.584 -4.346 18.796 1.00 0.00 2hnt H +ATOM 342 CA GLU C 23 2.352 -5.882 19.618 1.00 29.91 2hnt C +ATOM 343 C GLU C 23 3.250 -6.959 18.915 1.00 29.80 2hnt C +ATOM 344 O GLU C 23 4.034 -6.676 17.958 1.00 29.21 2hnt O +ATOM 345 CB GLU C 23 1.089 -5.784 18.814 1.00 31.52 2hnt C +ATOM 346 CG GLU C 23 0.174 -4.570 18.815 1.00 33.81 2hnt C +ATOM 347 CD GLU C 23 -0.592 -4.436 17.509 1.00 34.32 2hnt C +ATOM 348 OE1 GLU C 23 -0.924 -5.458 16.927 1.00 34.52 2hnt O +ATOM 349 OE2 GLU C 23 -0.695 -3.261 17.080 1.00 34.37 2hnt O +ATOM 350 N ILE C 24 3.023 -8.171 19.419 1.00 29.08 2hnt N +ATOM 351 HN ILE C 24 2.310 -8.268 20.142 1.00 0.00 2hnt H +ATOM 352 CA ILE C 24 3.743 -9.369 18.989 1.00 28.44 2hnt C +ATOM 353 C ILE C 24 3.795 -9.471 17.480 1.00 28.31 2hnt C +ATOM 354 O ILE C 24 2.712 -9.542 16.847 1.00 29.34 2hnt O +ATOM 355 CB ILE C 24 3.011 -10.662 19.515 1.00 28.64 2hnt C +ATOM 356 CG1 ILE C 24 2.593 -10.635 20.997 1.00 28.54 2hnt C +ATOM 357 CG2 ILE C 24 3.862 -11.936 19.222 1.00 29.10 2hnt C +ATOM 358 CD1 ILE C 24 1.430 -11.647 21.242 1.00 28.65 2hnt C +ATOM 359 N GLY C 25 4.950 -9.572 16.889 1.00 28.07 2hnt N +ATOM 360 HN GLY C 25 5.805 -9.527 17.443 1.00 0.00 2hnt H +ATOM 361 CA GLY C 25 5.036 -9.751 15.421 1.00 27.77 2hnt C +ATOM 362 C GLY C 25 5.422 -8.465 14.708 1.00 27.76 2hnt C +ATOM 363 O GLY C 25 6.162 -8.556 13.704 1.00 27.77 2hnt O +ATOM 364 N MET C 26 5.021 -7.350 15.289 1.00 27.35 2hnt N +ATOM 365 HN MET C 26 4.529 -7.454 16.176 1.00 0.00 2hnt H +ATOM 366 CA MET C 26 5.201 -5.999 14.810 1.00 27.50 2hnt C +ATOM 367 C MET C 26 6.530 -5.524 14.232 1.00 27.54 2hnt C +ATOM 368 O MET C 26 6.655 -4.754 13.267 1.00 26.80 2hnt O +ATOM 369 CB MET C 26 4.858 -5.074 15.999 1.00 27.85 2hnt C +ATOM 370 CG MET C 26 4.854 -3.646 15.477 1.00 28.28 2hnt C +ATOM 371 SD MET C 26 4.041 -2.658 16.815 1.00 29.33 2hnt S +ATOM 372 CE MET C 26 2.818 -3.885 17.303 1.00 30.44 2hnt C +ATOM 373 N SER C 27 7.564 -5.952 14.932 1.00 28.09 2hnt N +ATOM 374 HN SER C 27 7.388 -6.601 15.699 1.00 0.00 2hnt H +ATOM 375 CA SER C 27 8.953 -5.550 14.673 1.00 28.37 2hnt C +ATOM 376 C SER C 27 9.866 -6.763 14.671 1.00 28.12 2hnt C +ATOM 377 O SER C 27 10.557 -6.976 15.680 1.00 28.25 2hnt O +ATOM 378 CB SER C 27 9.364 -4.574 15.797 1.00 28.24 2hnt C +ATOM 379 OG SER C 27 10.277 -3.707 15.134 1.00 30.48 2hnt O +ATOM 380 HG SER C 27 10.530 -3.107 15.825 1.00 0.00 2hnt H +ATOM 381 N PRO C 28 9.763 -7.494 13.566 1.00 27.89 2hnt N +ATOM 382 CA PRO C 28 10.456 -8.782 13.418 1.00 27.29 2hnt C +ATOM 383 C PRO C 28 11.924 -8.698 13.045 1.00 26.73 2hnt C +ATOM 384 O PRO C 28 12.680 -9.698 13.065 1.00 26.61 2hnt O +ATOM 385 CB PRO C 28 9.646 -9.504 12.340 1.00 27.49 2hnt C +ATOM 386 CG PRO C 28 8.638 -8.549 11.765 1.00 27.30 2hnt C +ATOM 387 CD PRO C 28 8.734 -7.250 12.527 1.00 27.52 2hnt C +ATOM 388 N TRP C 29 12.362 -7.524 12.648 1.00 26.47 2hnt N +ATOM 389 HN TRP C 29 11.706 -6.745 12.593 1.00 0.00 2hnt H +ATOM 390 CA TRP C 29 13.772 -7.298 12.279 1.00 26.19 2hnt C +ATOM 391 C TRP C 29 14.541 -6.902 13.543 1.00 25.53 2hnt C +ATOM 392 O TRP C 29 15.778 -6.870 13.519 1.00 25.41 2hnt O +ATOM 393 CB TRP C 29 13.891 -6.249 11.170 1.00 29.63 2hnt C +ATOM 394 CG TRP C 29 12.773 -5.262 11.357 1.00 32.41 2hnt C +ATOM 395 CD1 TRP C 29 12.646 -4.270 12.294 1.00 32.76 2hnt C +ATOM 396 CD2 TRP C 29 11.491 -5.411 10.736 1.00 33.79 2hnt C +ATOM 397 NE1 TRP C 29 11.380 -3.751 12.263 1.00 33.71 2hnt N +ATOM 398 HE1 TRP C 29 11.018 -3.025 12.882 1.00 0.00 2hnt H +ATOM 399 CE2 TRP C 29 10.677 -4.373 11.256 1.00 34.53 2hnt C +ATOM 400 CE3 TRP C 29 10.995 -6.269 9.753 1.00 34.51 2hnt C +ATOM 401 CZ2 TRP C 29 9.380 -4.163 10.776 1.00 34.18 2hnt C +ATOM 402 CZ3 TRP C 29 9.688 -6.076 9.309 1.00 34.11 2hnt C +ATOM 403 CH2 TRP C 29 8.906 -5.052 9.828 1.00 33.63 2hnt C +ATOM 404 N GLN C 30 13.786 -6.694 14.592 1.00 24.99 2hnt N +ATOM 405 HN GLN C 30 12.779 -6.811 14.480 1.00 0.00 2hnt H +ATOM 406 CA GLN C 30 14.278 -6.308 15.907 1.00 25.38 2hnt C +ATOM 407 C GLN C 30 15.235 -7.354 16.494 1.00 26.12 2hnt C +ATOM 408 O GLN C 30 15.013 -8.447 17.050 1.00 26.25 2hnt O +ATOM 409 CB GLN C 30 13.136 -5.931 16.816 1.00 25.87 2hnt C +ATOM 410 CG GLN C 30 13.390 -5.055 18.012 1.00 28.37 2hnt C +ATOM 411 CD GLN C 30 13.856 -3.643 17.736 1.00 29.63 2hnt C +ATOM 412 OE1 GLN C 30 13.814 -3.097 16.624 1.00 28.93 2hnt O +ATOM 413 NE2 GLN C 30 14.397 -3.067 18.831 1.00 29.28 2hnt N +ATOM 414 1HE2 GLN C 30 14.432 -3.516 19.746 1.00 0.00 2hnt H +ATOM 415 2HE2 GLN C 30 14.711 -2.115 18.645 1.00 0.00 2hnt H +ATOM 416 N VAL C 31 16.477 -6.882 16.498 1.00 26.16 2hnt N +ATOM 417 HN VAL C 31 16.578 -5.949 16.098 1.00 0.00 2hnt H +ATOM 418 CA VAL C 31 17.715 -7.473 16.977 1.00 25.39 2hnt C +ATOM 419 C VAL C 31 18.290 -6.608 18.105 1.00 25.69 2hnt C +ATOM 420 O VAL C 31 18.278 -5.353 18.012 1.00 26.05 2hnt O +ATOM 421 CB VAL C 31 18.542 -7.599 15.696 1.00 24.35 2hnt C +ATOM 422 CG1 VAL C 31 19.982 -7.983 15.954 1.00 25.43 2hnt C +ATOM 423 CG2 VAL C 31 17.811 -8.546 14.746 1.00 23.78 2hnt C +ATOM 424 N MET C 32 18.693 -7.304 19.174 1.00 24.86 2hnt N +ATOM 425 HN MET C 32 18.562 -8.314 19.119 1.00 0.00 2hnt H +ATOM 426 CA MET C 32 19.295 -6.811 20.407 1.00 23.53 2hnt C +ATOM 427 C MET C 32 20.803 -7.079 20.558 1.00 22.41 2hnt C +ATOM 428 O MET C 32 21.104 -8.260 20.727 1.00 21.88 2hnt O +ATOM 429 CB MET C 32 18.580 -7.475 21.593 1.00 23.93 2hnt C +ATOM 430 CG MET C 32 17.218 -7.021 21.971 1.00 24.47 2hnt C +ATOM 431 SD MET C 32 16.328 -8.053 23.228 1.00 23.89 2hnt S +ATOM 432 CE MET C 32 16.641 -6.971 24.669 1.00 22.47 2hnt C +ATOM 433 N LEU C 33 21.736 -6.151 20.434 1.00 21.75 2hnt N +ATOM 434 HN LEU C 33 21.449 -5.224 20.118 1.00 0.00 2hnt H +ATOM 435 CA LEU C 33 23.164 -6.371 20.723 1.00 21.42 2hnt C +ATOM 436 C LEU C 33 23.297 -6.485 22.263 1.00 21.86 2hnt C +ATOM 437 O LEU C 33 22.897 -5.593 23.041 1.00 21.32 2hnt O +ATOM 438 CB LEU C 33 24.030 -5.163 20.362 1.00 19.46 2hnt C +ATOM 439 CG LEU C 33 25.192 -5.336 19.411 1.00 19.89 2hnt C +ATOM 440 CD1 LEU C 33 26.030 -4.068 19.276 1.00 19.22 2hnt C +ATOM 441 CD2 LEU C 33 26.051 -6.532 19.792 1.00 19.21 2hnt C +ATOM 442 N PHE C 34 23.908 -7.577 22.682 1.00 22.62 2hnt N +ATOM 443 HN PHE C 34 24.229 -8.226 21.964 1.00 0.00 2hnt H +ATOM 444 CA PHE C 34 24.175 -7.956 24.087 1.00 22.32 2hnt C +ATOM 445 C PHE C 34 25.683 -8.203 24.242 1.00 23.71 2hnt C +ATOM 446 O PHE C 34 26.443 -8.131 23.266 1.00 23.91 2hnt O +ATOM 447 CB PHE C 34 23.374 -9.128 24.527 1.00 17.16 2hnt C +ATOM 448 CG PHE C 34 22.046 -8.903 25.230 1.00 16.28 2hnt C +ATOM 449 CD1 PHE C 34 22.013 -8.761 26.619 1.00 15.30 2hnt C +ATOM 450 CD2 PHE C 34 20.863 -8.893 24.487 1.00 14.53 2hnt C +ATOM 451 CE1 PHE C 34 20.785 -8.618 27.273 1.00 14.40 2hnt C +ATOM 452 CE2 PHE C 34 19.636 -8.745 25.138 1.00 13.86 2hnt C +ATOM 453 CZ PHE C 34 19.596 -8.612 26.532 1.00 13.95 2hnt C +ATOM 454 N ARG C 35 26.109 -8.492 25.465 1.00 25.56 2hnt N +ATOM 455 HN ARG C 35 25.431 -8.612 26.218 1.00 0.00 2hnt H +ATOM 456 CA ARG C 35 27.550 -8.643 25.752 1.00 26.94 2hnt C +ATOM 457 C ARG C 35 28.007 -10.097 25.965 1.00 27.41 2hnt C +ATOM 458 O ARG C 35 29.011 -10.537 25.391 1.00 27.52 2hnt O +ATOM 459 CB ARG C 35 27.951 -7.878 27.009 1.00 29.73 2hnt C +ATOM 460 CG ARG C 35 29.292 -8.364 27.562 1.00 33.03 2hnt C +ATOM 461 CD ARG C 35 29.764 -7.590 28.789 1.00 33.62 2hnt C +ATOM 462 NE ARG C 35 30.774 -6.586 28.451 1.00 35.99 2hnt N +ATOM 463 HE ARG C 35 31.406 -6.790 27.677 1.00 0.00 2hnt H +ATOM 464 CZ ARG C 35 30.926 -5.421 29.086 1.00 36.98 2hnt C +ATOM 465 NH1 ARG C 35 30.148 -5.091 30.129 1.00 36.44 2hnt N +ATOM 466 1HH1 ARG C 35 30.264 -4.201 30.614 1.00 0.00 2hnt H +ATOM 467 2HH1 ARG C 35 29.458 -5.791 30.400 1.00 0.00 2hnt H +ATOM 468 NH2 ARG C 35 31.831 -4.503 28.731 1.00 37.80 2hnt N +ATOM 469 1HH2 ARG C 35 31.947 -3.613 29.216 1.00 0.00 2hnt H +ATOM 470 2HH2 ARG C 35 32.422 -4.754 27.938 1.00 0.00 2hnt H +ATOM 471 N LYS C 36 27.294 -10.834 26.797 1.00 28.07 2hnt N +ATOM 472 HN LYS C 36 26.465 -10.434 27.235 1.00 0.00 2hnt H +ATOM 473 CA LYS C 36 27.676 -12.227 27.104 1.00 28.75 2hnt C +ATOM 474 C LYS C 36 29.010 -12.263 27.835 1.00 29.15 2hnt C +ATOM 475 O LYS C 36 29.982 -12.851 27.359 1.00 30.14 2hnt O +ATOM 476 CB LYS C 36 27.928 -13.029 25.802 1.00 30.16 2hnt C +ATOM 477 CG LYS C 36 29.054 -14.088 25.929 1.00 31.05 2hnt C +ATOM 478 CD LYS C 36 30.098 -14.026 24.794 1.00 30.99 2hnt C +ATOM 479 CE LYS C 36 30.686 -15.399 24.420 1.00 30.37 2hnt C +ATOM 480 NZ LYS C 36 31.793 -15.314 23.450 1.00 28.52 2hnt N +ATOM 481 HZ1 LYS C 36 32.183 -16.224 23.202 1.00 0.00 2hnt H +ATOM 482 HZ2 LYS C 36 32.523 -14.687 23.787 1.00 0.00 2hnt H +ATOM 483 HZ3 LYS C 36 31.505 -14.803 22.615 1.00 0.00 2hnt H +ATOM 484 N SER C 36A 29.166 -11.575 28.959 1.00 28.42 2hnt N +ATOM 485 HN SER C 36A 28.425 -10.984 29.337 1.00 0.00 2hnt H +ATOM 486 CA SER C 36A 30.461 -11.712 29.625 1.00 27.50 2hnt C +ATOM 487 C SER C 36A 30.704 -10.898 30.913 1.00 26.43 2hnt C +ATOM 488 O SER C 36A 31.781 -10.317 31.090 1.00 26.68 2hnt O +ATOM 489 CB SER C 36A 31.571 -11.318 28.659 1.00 28.71 2hnt C +ATOM 490 OG SER C 36A 32.820 -11.795 29.130 1.00 29.64 2hnt O +ATOM 491 HG SER C 36A 33.512 -11.549 28.528 1.00 0.00 2hnt H +ATOM 492 N PRO C 37 29.856 -10.686 31.949 1.00 25.63 2hnt N +ATOM 493 CA PRO C 37 28.480 -11.163 32.061 1.00 24.83 2hnt C +ATOM 494 C PRO C 37 27.581 -10.491 31.045 1.00 23.90 2hnt C +ATOM 495 O PRO C 37 28.094 -9.767 30.141 1.00 23.46 2hnt O +ATOM 496 CB PRO C 37 28.039 -10.761 33.449 1.00 25.05 2hnt C +ATOM 497 CG PRO C 37 29.179 -10.002 34.096 1.00 25.08 2hnt C +ATOM 498 CD PRO C 37 30.308 -9.927 33.125 1.00 25.24 2hnt C +ATOM 499 N GLN C 38 26.298 -10.763 31.217 1.00 23.00 2hnt N +ATOM 500 HN GLN C 38 26.042 -11.351 32.010 1.00 0.00 2hnt H +ATOM 501 CA GLN C 38 25.207 -10.276 30.343 1.00 22.74 2hnt C +ATOM 502 C GLN C 38 24.787 -8.815 30.637 1.00 22.48 2hnt C +ATOM 503 O GLN C 38 24.481 -8.448 31.785 1.00 22.13 2hnt O +ATOM 504 CB GLN C 38 23.987 -11.162 30.561 1.00 23.01 2hnt C +ATOM 505 CG GLN C 38 22.769 -10.732 29.757 1.00 20.03 2hnt C +ATOM 506 CD GLN C 38 21.467 -11.177 30.413 1.00 19.90 2hnt C +ATOM 507 OE1 GLN C 38 20.574 -11.676 29.731 1.00 20.74 2hnt O +ATOM 508 NE2 GLN C 38 21.312 -11.027 31.715 1.00 18.15 2hnt N +ATOM 509 1HE2 GLN C 38 22.053 -10.613 32.281 1.00 0.00 2hnt H +ATOM 510 2HE2 GLN C 38 20.441 -11.325 32.154 1.00 0.00 2hnt H +ATOM 511 N GLU C 39 24.762 -8.036 29.552 1.00 22.51 2hnt N +ATOM 512 HN GLU C 39 25.028 -8.449 28.658 1.00 0.00 2hnt H +ATOM 513 CA GLU C 39 24.371 -6.609 29.572 1.00 22.23 2hnt C +ATOM 514 C GLU C 39 24.008 -6.110 28.158 1.00 21.17 2hnt C +ATOM 515 O GLU C 39 24.868 -6.020 27.272 1.00 21.04 2hnt O +ATOM 516 CB GLU C 39 25.534 -5.751 30.079 1.00 24.66 2hnt C +ATOM 517 CG GLU C 39 25.167 -4.274 30.245 1.00 27.40 2hnt C +ATOM 518 CD GLU C 39 26.324 -3.340 29.901 1.00 30.17 2hnt C +ATOM 519 OE1 GLU C 39 27.446 -3.838 29.510 1.00 30.98 2hnt O +ATOM 520 OE2 GLU C 39 26.174 -2.063 30.003 1.00 31.35 2hnt O +ATOM 521 N LEU C 40 22.729 -5.800 27.987 1.00 20.00 2hnt N +ATOM 522 HN LEU C 40 22.087 -5.953 28.764 1.00 0.00 2hnt H +ATOM 523 CA LEU C 40 22.185 -5.243 26.725 1.00 18.92 2hnt C +ATOM 524 C LEU C 40 22.879 -3.898 26.469 1.00 17.09 2hnt C +ATOM 525 O LEU C 40 22.550 -3.077 27.302 1.00 16.51 2hnt O +ATOM 526 CB LEU C 40 20.670 -5.009 26.910 1.00 20.51 2hnt C +ATOM 527 CG LEU C 40 19.868 -4.771 25.619 1.00 20.09 2hnt C +ATOM 528 CD1 LEU C 40 18.538 -4.051 25.879 1.00 19.17 2hnt C +ATOM 529 CD2 LEU C 40 20.594 -3.913 24.582 1.00 19.16 2hnt C +ATOM 530 N LEU C 41 23.518 -3.698 25.368 1.00 16.50 2hnt N +ATOM 531 HN LEU C 41 23.565 -4.477 24.711 1.00 0.00 2hnt H +ATOM 532 CA LEU C 41 24.168 -2.482 24.982 1.00 16.77 2hnt C +ATOM 533 C LEU C 41 23.450 -1.541 23.982 1.00 17.29 2hnt C +ATOM 534 O LEU C 41 23.765 -0.317 23.972 1.00 18.32 2hnt O +ATOM 535 CB LEU C 41 25.403 -2.883 24.124 1.00 15.92 2hnt C +ATOM 536 CG LEU C 41 26.315 -3.886 24.784 1.00 15.04 2hnt C +ATOM 537 CD1 LEU C 41 27.575 -3.877 23.943 1.00 14.43 2hnt C +ATOM 538 CD2 LEU C 41 26.410 -3.356 26.215 1.00 15.94 2hnt C +ATOM 539 N CYS C 42 22.988 -2.168 22.907 1.00 15.96 2hnt N +ATOM 540 HN CYS C 42 23.061 -3.185 22.871 1.00 0.00 2hnt H +ATOM 541 CA CYS C 42 22.384 -1.480 21.778 1.00 14.60 2hnt C +ATOM 542 C CYS C 42 21.218 -2.289 21.214 1.00 14.33 2hnt C +ATOM 543 O CYS C 42 20.687 -3.192 21.893 1.00 14.69 2hnt O +ATOM 544 CB CYS C 42 23.392 -1.222 20.665 1.00 12.55 2hnt C +ATOM 545 SG CYS C 42 24.128 0.410 20.764 1.00 11.77 2hnt S +ATOM 546 N GLY C 43 20.845 -1.833 20.025 1.00 13.29 2hnt N +ATOM 547 HN GLY C 43 21.362 -1.062 19.603 1.00 0.00 2hnt H +ATOM 548 CA GLY C 43 19.693 -2.418 19.294 1.00 11.91 2hnt C +ATOM 549 C GLY C 43 20.290 -2.613 17.917 1.00 11.52 2hnt C +ATOM 550 O GLY C 43 21.508 -2.389 17.785 1.00 11.27 2hnt O +ATOM 551 N ALA C 44 19.453 -3.119 17.035 1.00 11.56 2hnt N +ATOM 552 HN ALA C 44 18.491 -3.331 17.299 1.00 0.00 2hnt H +ATOM 553 CA ALA C 44 19.928 -3.378 15.646 1.00 10.85 2hnt C +ATOM 554 C ALA C 44 18.681 -3.962 14.949 1.00 10.44 2hnt C +ATOM 555 O ALA C 44 17.628 -3.989 15.618 1.00 10.00 2hnt O +ATOM 556 CB ALA C 44 21.099 -4.369 15.633 1.00 10.26 2hnt C +ATOM 557 N SER C 45 18.981 -4.353 13.700 1.00 10.27 2hnt N +ATOM 558 HN SER C 45 19.917 -4.180 13.334 1.00 0.00 2hnt H +ATOM 559 CA SER C 45 17.990 -5.024 12.851 1.00 10.00 2hnt C +ATOM 560 C SER C 45 18.619 -6.087 11.912 1.00 10.00 2hnt C +ATOM 561 O SER C 45 19.674 -5.927 11.270 1.00 10.00 2hnt O +ATOM 562 CB SER C 45 17.170 -4.006 12.028 1.00 10.00 2hnt C +ATOM 563 OG SER C 45 17.919 -3.658 10.855 1.00 10.00 2hnt O +ATOM 564 HG SER C 45 17.415 -3.032 10.349 1.00 0.00 2hnt H +ATOM 565 N LEU C 46 17.730 -7.046 11.630 1.00 10.30 2hnt N +ATOM 566 HN LEU C 46 16.834 -6.996 12.114 1.00 0.00 2hnt H +ATOM 567 CA LEU C 46 17.913 -8.163 10.694 1.00 11.63 2hnt C +ATOM 568 C LEU C 46 17.606 -7.660 9.285 1.00 12.21 2hnt C +ATOM 569 O LEU C 46 16.425 -7.302 9.027 1.00 12.10 2hnt O +ATOM 570 CB LEU C 46 16.943 -9.269 11.176 1.00 14.80 2hnt C +ATOM 571 CG LEU C 46 17.292 -10.730 11.015 1.00 16.25 2hnt C +ATOM 572 CD1 LEU C 46 16.801 -11.395 9.743 1.00 16.36 2hnt C +ATOM 573 CD2 LEU C 46 18.835 -10.830 10.959 1.00 17.47 2hnt C +ATOM 574 N ILE C 47 18.620 -7.581 8.438 1.00 12.91 2hnt N +ATOM 575 HN ILE C 47 19.549 -7.876 8.739 1.00 0.00 2hnt H +ATOM 576 CA ILE C 47 18.428 -7.068 7.053 1.00 13.92 2hnt C +ATOM 577 C ILE C 47 18.418 -8.299 6.124 1.00 15.26 2hnt C +ATOM 578 O ILE C 47 18.407 -8.161 4.892 1.00 15.39 2hnt O +ATOM 579 CB ILE C 47 19.482 -6.015 6.533 1.00 12.17 2hnt C +ATOM 580 CG1 ILE C 47 20.921 -6.592 6.366 1.00 12.28 2hnt C +ATOM 581 CG2 ILE C 47 19.707 -4.745 7.396 1.00 11.17 2hnt C +ATOM 582 CD1 ILE C 47 21.814 -5.683 5.467 1.00 10.43 2hnt C +ATOM 583 N SER C 48 18.727 -9.430 6.747 1.00 16.36 2hnt N +ATOM 584 HN SER C 48 18.863 -9.368 7.756 1.00 0.00 2hnt H +ATOM 585 CA SER C 48 18.894 -10.755 6.151 1.00 17.11 2hnt C +ATOM 586 C SER C 48 18.980 -11.877 7.175 1.00 18.13 2hnt C +ATOM 587 O SER C 48 18.677 -11.737 8.388 1.00 17.89 2hnt O +ATOM 588 CB SER C 48 20.083 -10.629 5.212 1.00 16.92 2hnt C +ATOM 589 OG SER C 48 20.837 -11.825 5.220 1.00 19.71 2hnt O +ATOM 590 HG SER C 48 21.580 -11.746 4.633 1.00 0.00 2hnt H +ATOM 591 N ASP C 49 19.284 -13.081 6.711 1.00 19.62 2hnt N +ATOM 592 HN ASP C 49 19.458 -13.204 5.714 1.00 0.00 2hnt H +ATOM 593 CA ASP C 49 19.376 -14.256 7.620 1.00 21.22 2hnt C +ATOM 594 C ASP C 49 20.799 -14.356 8.185 1.00 21.87 2hnt C +ATOM 595 O ASP C 49 21.051 -14.944 9.243 1.00 21.63 2hnt O +ATOM 596 CB ASP C 49 18.859 -15.553 7.027 1.00 22.37 2hnt C +ATOM 597 CG ASP C 49 19.601 -16.036 5.807 1.00 23.15 2hnt C +ATOM 598 OD1 ASP C 49 20.062 -15.219 4.995 1.00 24.21 2hnt O +ATOM 599 OD2 ASP C 49 19.662 -17.236 5.492 1.00 26.03 2hnt O +ATOM 600 N ARG C 50 21.689 -13.682 7.471 1.00 22.37 2hnt N +ATOM 601 HN ARG C 50 21.389 -13.198 6.625 1.00 0.00 2hnt H +ATOM 602 CA ARG C 50 23.102 -13.619 7.876 1.00 22.70 2hnt C +ATOM 603 C ARG C 50 23.644 -12.205 7.872 1.00 22.18 2hnt C +ATOM 604 O ARG C 50 24.812 -12.004 7.483 1.00 22.73 2hnt O +ATOM 605 CB ARG C 50 23.946 -14.531 6.969 1.00 25.25 2hnt C +ATOM 606 CG ARG C 50 24.168 -15.862 7.711 1.00 28.48 2hnt C +ATOM 607 CD ARG C 50 25.574 -16.031 8.151 1.00 30.27 2hnt C +ATOM 608 NE ARG C 50 26.462 -16.744 7.205 1.00 30.97 2hnt N +ATOM 609 HE ARG C 50 26.525 -16.472 6.224 1.00 0.00 2hnt H +ATOM 610 CZ ARG C 50 27.185 -17.772 7.701 1.00 31.76 2hnt C +ATOM 611 NH1 ARG C 50 27.033 -18.152 8.980 1.00 31.44 2hnt N +ATOM 612 1HH1 ARG C 50 26.272 -17.743 9.522 1.00 0.00 2hnt H +ATOM 613 2HH1 ARG C 50 27.579 -18.928 9.354 1.00 0.00 2hnt H +ATOM 614 NH2 ARG C 50 28.180 -18.306 6.993 1.00 32.29 2hnt N +ATOM 615 1HH2 ARG C 50 28.295 -18.017 6.022 1.00 0.00 2hnt H +ATOM 616 2HH2 ARG C 50 28.726 -19.082 7.367 1.00 0.00 2hnt H +ATOM 617 N TRP C 51 22.826 -11.231 8.254 1.00 21.00 2hnt N +ATOM 618 HN TRP C 51 21.871 -11.452 8.537 1.00 0.00 2hnt H +ATOM 619 CA TRP C 51 23.292 -9.830 8.271 1.00 19.30 2hnt C +ATOM 620 C TRP C 51 22.557 -9.040 9.327 1.00 18.54 2hnt C +ATOM 621 O TRP C 51 21.322 -9.233 9.385 1.00 19.44 2hnt O +ATOM 622 CB TRP C 51 23.113 -9.217 6.883 1.00 18.58 2hnt C +ATOM 623 CG TRP C 51 24.278 -9.692 6.082 1.00 18.38 2hnt C +ATOM 624 CD1 TRP C 51 24.288 -10.642 5.116 1.00 18.65 2hnt C +ATOM 625 CD2 TRP C 51 25.647 -9.376 6.362 1.00 18.75 2hnt C +ATOM 626 NE1 TRP C 51 25.577 -10.837 4.668 1.00 19.33 2hnt N +ATOM 627 HE1 TRP C 51 25.848 -11.429 3.883 1.00 0.00 2hnt H +ATOM 628 CE2 TRP C 51 26.433 -10.109 5.445 1.00 19.09 2hnt C +ATOM 629 CE3 TRP C 51 26.285 -8.527 7.262 1.00 19.23 2hnt C +ATOM 630 CZ2 TRP C 51 27.807 -9.951 5.359 1.00 18.51 2hnt C +ATOM 631 CZ3 TRP C 51 27.657 -8.415 7.219 1.00 18.64 2hnt C +ATOM 632 CH2 TRP C 51 28.411 -9.114 6.275 1.00 17.89 2hnt C +ATOM 633 N VAL C 52 23.311 -8.279 10.089 1.00 16.84 2hnt N +ATOM 634 HN VAL C 52 24.326 -8.294 9.989 1.00 0.00 2hnt H +ATOM 635 CA VAL C 52 22.665 -7.394 11.101 1.00 15.41 2hnt C +ATOM 636 C VAL C 52 23.149 -5.978 10.819 1.00 14.55 2hnt C +ATOM 637 O VAL C 52 24.151 -5.772 10.091 1.00 14.61 2hnt O +ATOM 638 CB VAL C 52 22.665 -8.079 12.465 1.00 15.37 2hnt C +ATOM 639 CG1 VAL C 52 22.042 -7.254 13.612 1.00 13.17 2hnt C +ATOM 640 CG2 VAL C 52 22.015 -9.486 12.359 1.00 11.51 2hnt C +ATOM 641 N LEU C 53 22.273 -4.999 10.948 1.00 13.64 2hnt N +ATOM 642 HN LEU C 53 21.328 -5.250 11.240 1.00 0.00 2hnt H +ATOM 643 CA LEU C 53 22.552 -3.569 10.703 1.00 12.24 2hnt C +ATOM 644 C LEU C 53 22.406 -2.915 12.100 1.00 11.23 2hnt C +ATOM 645 O LEU C 53 21.461 -3.206 12.875 1.00 10.00 2hnt O +ATOM 646 CB LEU C 53 21.681 -2.946 9.643 1.00 13.38 2hnt C +ATOM 647 CG LEU C 53 21.987 -1.664 8.898 1.00 14.05 2hnt C +ATOM 648 CD1 LEU C 53 23.164 -1.897 7.964 1.00 13.66 2hnt C +ATOM 649 CD2 LEU C 53 20.812 -1.193 8.043 1.00 10.82 2hnt C +ATOM 650 N THR C 54 23.497 -2.161 12.299 1.00 10.86 2hnt N +ATOM 651 HN THR C 54 24.215 -2.091 11.578 1.00 0.00 2hnt H +ATOM 652 CA THR C 54 23.646 -1.429 13.584 1.00 10.81 2hnt C +ATOM 653 C THR C 54 24.414 -0.123 13.435 1.00 10.99 2hnt C +ATOM 654 O THR C 54 25.085 0.205 12.442 1.00 11.53 2hnt O +ATOM 655 CB THR C 54 24.345 -2.404 14.642 1.00 10.00 2hnt C +ATOM 656 OG1 THR C 54 23.556 -2.334 15.871 1.00 10.00 2hnt O +ATOM 657 HG1 THR C 54 23.971 -2.913 16.499 1.00 0.00 2hnt H +ATOM 658 CG2 THR C 54 25.849 -2.181 14.757 1.00 10.00 2hnt C +ATOM 659 N ALA C 55 24.409 0.614 14.516 1.00 11.19 2hnt N +ATOM 660 HN ALA C 55 23.861 0.262 15.301 1.00 0.00 2hnt H +ATOM 661 CA ALA C 55 25.101 1.888 14.726 1.00 11.39 2hnt C +ATOM 662 C ALA C 55 26.569 1.566 14.991 1.00 11.25 2hnt C +ATOM 663 O ALA C 55 26.690 0.924 16.058 1.00 11.21 2hnt O +ATOM 664 CB ALA C 55 24.586 2.415 16.100 1.00 12.56 2hnt C +ATOM 665 N ALA C 56 27.471 2.122 14.261 1.00 11.73 2hnt N +ATOM 666 HN ALA C 56 27.153 2.751 13.523 1.00 0.00 2hnt H +ATOM 667 CA ALA C 56 28.920 1.927 14.401 1.00 13.14 2hnt C +ATOM 668 C ALA C 56 29.463 2.146 15.806 1.00 14.18 2hnt C +ATOM 669 O ALA C 56 30.222 1.350 16.404 1.00 15.11 2hnt O +ATOM 670 CB ALA C 56 29.654 2.838 13.412 1.00 13.53 2hnt C +ATOM 671 N HIS C 57 28.901 3.171 16.421 1.00 14.28 2hnt N +ATOM 672 HN HIS C 57 28.184 3.675 15.900 1.00 0.00 2hnt H +ATOM 673 CA HIS C 57 29.192 3.661 17.760 1.00 13.68 2hnt C +ATOM 674 C HIS C 57 28.698 2.713 18.823 1.00 13.74 2hnt C +ATOM 675 O HIS C 57 28.724 3.062 20.030 1.00 13.94 2hnt O +ATOM 676 CB HIS C 57 28.594 5.078 18.029 1.00 12.10 2hnt C +ATOM 677 CG HIS C 57 27.145 5.036 18.420 1.00 11.52 2hnt C +ATOM 678 ND1 HIS C 57 26.093 5.369 17.597 1.00 11.22 2hnt N +ATOM 679 HD1 HIS C 57 26.160 5.653 16.620 1.00 0.00 2hnt H +ATOM 680 CD2 HIS C 57 26.591 4.797 19.644 1.00 11.13 2hnt C +ATOM 681 CE1 HIS C 57 24.966 5.253 18.310 1.00 11.71 2hnt C +ATOM 682 NE2 HIS C 57 25.223 4.956 19.570 1.00 10.48 2hnt N +ATOM 683 HE2 HIS C 57 24.550 4.863 20.331 1.00 0.00 2hnt H +ATOM 684 N CYS C 58 28.170 1.579 18.404 1.00 14.35 2hnt N +ATOM 685 HN CYS C 58 28.102 1.360 17.410 1.00 0.00 2hnt H +ATOM 686 CA CYS C 58 27.677 0.632 19.441 1.00 15.13 2hnt C +ATOM 687 C CYS C 58 28.752 -0.443 19.729 1.00 16.29 2hnt C +ATOM 688 O CYS C 58 28.549 -1.101 20.760 1.00 16.04 2hnt O +ATOM 689 CB CYS C 58 26.485 -0.165 18.947 1.00 12.44 2hnt C +ATOM 690 SG CYS C 58 25.074 0.849 19.044 1.00 10.16 2hnt S +ATOM 691 N LEU C 59 29.549 -0.567 18.670 1.00 17.11 2hnt N +ATOM 692 HN LEU C 59 29.408 0.051 17.871 1.00 0.00 2hnt H +ATOM 693 CA LEU C 59 30.617 -1.557 18.615 1.00 18.72 2hnt C +ATOM 694 C LEU C 59 31.937 -0.935 19.076 1.00 20.68 2hnt C +ATOM 695 O LEU C 59 32.705 -1.507 19.905 1.00 21.32 2hnt O +ATOM 696 CB LEU C 59 30.624 -2.084 17.160 1.00 17.53 2hnt C +ATOM 697 CG LEU C 59 29.377 -2.832 16.682 1.00 14.76 2hnt C +ATOM 698 CD1 LEU C 59 29.626 -3.527 15.370 1.00 13.90 2hnt C +ATOM 699 CD2 LEU C 59 28.969 -3.867 17.719 1.00 14.60 2hnt C +ATOM 700 N LEU C 60 32.091 0.299 18.577 1.00 21.27 2hnt N +ATOM 701 HN LEU C 60 31.368 0.702 17.981 1.00 0.00 2hnt H +ATOM 702 CA LEU C 60 33.304 1.072 18.890 1.00 21.33 2hnt C +ATOM 703 C LEU C 60 33.236 2.577 19.066 1.00 21.66 2hnt C +ATOM 704 O LEU C 60 33.163 3.329 18.063 1.00 21.77 2hnt O +ATOM 705 CB LEU C 60 34.120 0.686 17.624 1.00 20.45 2hnt C +ATOM 706 CG LEU C 60 35.307 1.637 17.442 1.00 20.66 2hnt C +ATOM 707 CD1 LEU C 60 36.379 1.207 18.442 1.00 20.39 2hnt C +ATOM 708 CD2 LEU C 60 35.665 1.574 15.968 1.00 20.04 2hnt C +ATOM 709 N TYR C 60A 33.301 3.088 20.286 1.00 22.06 2hnt N +ATOM 710 HN TYR C 60A 33.315 2.455 21.086 1.00 0.00 2hnt H +ATOM 711 CA TYR C 60A 33.355 4.561 20.530 1.00 22.32 2hnt C +ATOM 712 C TYR C 60A 34.425 4.767 21.594 1.00 22.17 2hnt C +ATOM 713 O TYR C 60A 34.135 4.711 22.800 1.00 22.20 2hnt O +ATOM 714 CB TYR C 60A 32.026 5.210 20.884 1.00 22.46 2hnt C +ATOM 715 CG TYR C 60A 31.888 6.639 21.369 1.00 21.01 2hnt C +ATOM 716 CD1 TYR C 60A 32.330 7.720 20.599 1.00 21.20 2hnt C +ATOM 717 CD2 TYR C 60A 31.232 6.845 22.586 1.00 19.88 2hnt C +ATOM 718 CE1 TYR C 60A 32.095 9.029 21.055 1.00 20.29 2hnt C +ATOM 719 CE2 TYR C 60A 30.994 8.146 23.036 1.00 20.93 2hnt C +ATOM 720 CZ TYR C 60A 31.419 9.238 22.270 1.00 21.20 2hnt C +ATOM 721 OH TYR C 60A 31.162 10.500 22.709 1.00 20.85 2hnt O +ATOM 722 HH TYR C 60A 30.705 10.641 23.530 1.00 0.00 2hnt H +ATOM 723 N PRO C 60B 35.675 5.019 21.152 1.00 22.30 2hnt N +ATOM 724 CA PRO C 60B 36.817 5.129 22.049 1.00 22.69 2hnt C +ATOM 725 C PRO C 60B 36.564 6.154 23.099 1.00 23.73 2hnt C +ATOM 726 O PRO C 60B 36.889 5.895 24.299 1.00 24.28 2hnt O +ATOM 727 CB PRO C 60B 37.964 5.501 21.139 1.00 22.54 2hnt C +ATOM 728 CG PRO C 60B 37.433 5.556 19.716 1.00 22.17 2hnt C +ATOM 729 CD PRO C 60B 35.979 5.208 19.732 1.00 22.40 2hnt C +ATOM 730 N PRO C 60C 35.957 7.272 22.734 1.00 24.06 2hnt N +ATOM 731 CA PRO C 60C 35.693 8.349 23.658 1.00 23.96 2hnt C +ATOM 732 C PRO C 60C 35.110 7.837 24.946 1.00 24.35 2hnt C +ATOM 733 O PRO C 60C 35.179 8.557 25.985 1.00 24.62 2hnt O +ATOM 734 CB PRO C 60C 34.844 9.317 22.873 1.00 23.76 2hnt C +ATOM 735 CG PRO C 60C 34.739 8.787 21.455 1.00 23.60 2hnt C +ATOM 736 CD PRO C 60C 35.509 7.507 21.363 1.00 24.04 2hnt C +ATOM 737 N TRP C 60D 34.519 6.662 24.899 1.00 24.28 2hnt N +ATOM 738 HN TRP C 60D 34.526 6.130 24.029 1.00 0.00 2hnt H +ATOM 739 CA TRP C 60D 33.849 6.106 26.084 1.00 24.52 2hnt C +ATOM 740 C TRP C 60D 34.375 4.708 26.493 1.00 24.24 2hnt C +ATOM 741 O TRP C 60D 33.791 4.037 27.362 1.00 23.08 2hnt O +ATOM 742 CB TRP C 60D 32.371 5.999 25.758 1.00 25.46 2hnt C +ATOM 743 CG TRP C 60D 31.489 5.748 26.963 1.00 26.36 2hnt C +ATOM 744 CD1 TRP C 60D 31.870 5.629 28.241 1.00 27.21 2hnt C +ATOM 745 CD2 TRP C 60D 30.089 5.603 26.896 1.00 27.35 2hnt C +ATOM 746 NE1 TRP C 60D 30.683 5.386 29.003 1.00 28.01 2hnt N +ATOM 747 HE1 TRP C 60D 30.645 5.248 30.013 1.00 0.00 2hnt H +ATOM 748 CE2 TRP C 60D 29.649 5.369 28.191 1.00 28.42 2hnt C +ATOM 749 CE3 TRP C 60D 29.164 5.643 25.851 1.00 28.04 2hnt C +ATOM 750 CZ2 TRP C 60D 28.304 5.153 28.508 1.00 27.85 2hnt C +ATOM 751 CZ3 TRP C 60D 27.812 5.430 26.180 1.00 29.16 2hnt C +ATOM 752 CH2 TRP C 60D 27.403 5.195 27.447 1.00 28.80 2hnt C +ATOM 753 N ASP C 60E 35.477 4.293 25.884 1.00 24.85 2hnt N +ATOM 754 HN ASP C 60E 35.942 4.918 25.226 1.00 0.00 2hnt H +ATOM 755 CA ASP C 60E 36.056 2.949 26.129 1.00 26.28 2hnt C +ATOM 756 C ASP C 60E 35.061 1.905 25.541 1.00 27.02 2hnt C +ATOM 757 O ASP C 60E 34.279 1.348 26.364 1.00 27.38 2hnt O +ATOM 758 CB ASP C 60E 36.242 2.715 27.628 0.01 26.04 2hnt C +ATOM 759 CG ASP C 60E 36.863 1.353 27.943 0.01 25.99 2hnt C +ATOM 760 OD1 ASP C 60E 36.159 0.280 27.816 0.01 25.95 2hnt O +ATOM 761 OD2 ASP C 60E 38.089 1.277 28.334 0.01 25.91 2hnt O +ATOM 762 N LYS C 60F 35.248 1.674 24.253 1.00 26.85 2hnt N +ATOM 763 HN LYS C 60F 36.044 2.059 23.744 1.00 0.00 2hnt H +ATOM 764 CA LYS C 60F 34.223 0.814 23.587 1.00 27.20 2hnt C +ATOM 765 C LYS C 60F 34.846 0.342 22.288 1.00 27.05 2hnt C +ATOM 766 O LYS C 60F 34.954 1.096 21.305 1.00 26.22 2hnt O +ATOM 767 CB LYS C 60F 33.090 1.782 23.336 1.00 29.70 2hnt C +ATOM 768 CG LYS C 60F 31.687 1.509 22.877 1.00 31.93 2hnt C +ATOM 769 CD LYS C 60F 30.735 2.475 23.592 1.00 33.01 2hnt C +ATOM 770 CE LYS C 60F 30.438 2.008 25.012 1.00 33.96 2hnt C +ATOM 771 NZ LYS C 60F 29.069 1.441 25.115 1.00 34.28 2hnt N +ATOM 772 HZ1 LYS C 60F 28.870 1.128 26.065 1.00 0.00 2hnt H +ATOM 773 HZ2 LYS C 60F 28.920 0.695 24.436 1.00 0.00 2hnt H +ATOM 774 HZ3 LYS C 60F 28.364 2.099 24.781 1.00 0.00 2hnt H +ATOM 775 N ASN C 60G 35.352 -0.879 22.416 1.00 27.54 2hnt N +ATOM 776 HN ASN C 60G 35.297 -1.363 23.312 1.00 0.00 2hnt H +ATOM 777 CA ASN C 60G 35.998 -1.538 21.254 1.00 28.16 2hnt C +ATOM 778 C ASN C 60G 35.655 -3.039 21.268 1.00 28.61 2hnt C +ATOM 779 O ASN C 60G 36.598 -3.858 21.434 1.00 29.08 2hnt O +ATOM 780 CB ASN C 60G 37.473 -1.236 21.141 1.00 27.88 2hnt C +ATOM 781 CG ASN C 60G 38.069 -1.688 19.825 1.00 29.40 2hnt C +ATOM 782 OD1 ASN C 60G 37.372 -2.281 18.982 1.00 31.05 2hnt O +ATOM 783 ND2 ASN C 60G 39.361 -1.430 19.577 1.00 30.44 2hnt N +ATOM 784 1HD2 ASN C 60G 39.763 -1.735 18.690 1.00 0.00 2hnt H +ATOM 785 2HD2 ASN C 60G 39.932 -0.944 20.268 1.00 0.00 2hnt H +ATOM 786 N PHE C 60H 34.354 -3.322 21.096 1.00 28.10 2hnt N +ATOM 787 HN PHE C 60H 33.669 -2.580 20.949 1.00 0.00 2hnt H +ATOM 788 CA PHE C 60H 33.946 -4.737 21.126 1.00 27.99 2hnt C +ATOM 789 C PHE C 60H 34.369 -5.388 19.802 1.00 28.65 2hnt C +ATOM 790 O PHE C 60H 34.445 -4.693 18.790 1.00 28.12 2hnt O +ATOM 791 CB PHE C 60H 32.500 -5.083 21.430 1.00 24.15 2hnt C +ATOM 792 CG PHE C 60H 32.061 -4.557 22.763 1.00 21.38 2hnt C +ATOM 793 CD1 PHE C 60H 31.895 -3.185 22.947 1.00 20.70 2hnt C +ATOM 794 CD2 PHE C 60H 31.736 -5.439 23.773 1.00 20.85 2hnt C +ATOM 795 CE1 PHE C 60H 31.511 -2.738 24.218 1.00 21.77 2hnt C +ATOM 796 CE2 PHE C 60H 31.255 -5.004 25.012 1.00 21.86 2hnt C +ATOM 797 CZ PHE C 60H 31.152 -3.625 25.262 1.00 21.24 2hnt C +ATOM 798 N THR C 60I 34.706 -6.659 19.986 1.00 29.66 2hnt N +ATOM 799 HN THR C 60I 34.695 -7.052 20.927 1.00 0.00 2hnt H +ATOM 800 CA THR C 60I 35.099 -7.514 18.839 1.00 29.98 2hnt C +ATOM 801 C THR C 60I 34.104 -8.673 18.798 1.00 29.87 2hnt C +ATOM 802 O THR C 60I 33.476 -8.854 19.864 1.00 29.74 2hnt O +ATOM 803 CB THR C 60I 36.581 -8.021 18.951 1.00 29.90 2hnt C +ATOM 804 OG1 THR C 60I 36.694 -8.589 20.287 1.00 29.63 2hnt O +ATOM 805 HG1 THR C 60I 36.107 -9.313 20.471 1.00 0.00 2hnt H +ATOM 806 CG2 THR C 60I 37.524 -6.859 18.655 1.00 31.10 2hnt C +ATOM 807 N GLU C 61 34.106 -9.401 17.687 1.00 29.86 2hnt N +ATOM 808 HN GLU C 61 34.779 -9.216 16.943 1.00 0.00 2hnt H +ATOM 809 CA GLU C 61 33.116 -10.480 17.555 1.00 30.04 2hnt C +ATOM 810 C GLU C 61 32.953 -11.285 18.840 1.00 30.41 2hnt C +ATOM 811 O GLU C 61 31.794 -11.432 19.283 1.00 30.85 2hnt O +ATOM 812 CB GLU C 61 33.319 -11.465 16.428 1.00 30.13 2hnt C +ATOM 813 CG GLU C 61 33.763 -10.862 15.100 1.00 30.63 2hnt C +ATOM 814 CD GLU C 61 35.174 -10.330 15.052 1.00 31.02 2hnt C +ATOM 815 OE1 GLU C 61 35.993 -11.014 15.715 1.00 30.13 2hnt O +ATOM 816 OE2 GLU C 61 35.437 -9.387 14.304 1.00 31.20 2hnt O +ATOM 817 N ASN C 62 34.091 -11.713 19.374 1.00 30.01 2hnt N +ATOM 818 HN ASN C 62 34.966 -11.471 18.909 1.00 0.00 2hnt H +ATOM 819 CA ASN C 62 34.151 -12.515 20.597 1.00 29.13 2hnt C +ATOM 820 C ASN C 62 33.292 -11.901 21.704 1.00 28.63 2hnt C +ATOM 821 O ASN C 62 32.614 -12.601 22.485 1.00 28.91 2hnt O +ATOM 822 CB ASN C 62 35.597 -12.736 21.046 0.01 28.99 2hnt C +ATOM 823 CG ASN C 62 35.661 -13.468 22.378 0.01 28.91 2hnt C +ATOM 824 OD1 ASN C 62 35.295 -14.650 22.461 0.01 28.84 2hnt O +ATOM 825 ND2 ASN C 62 36.085 -12.759 23.421 0.01 28.85 2hnt N +ATOM 826 1HD2 ASN C 62 36.128 -13.250 24.314 1.00 0.00 2hnt H +ATOM 827 2HD2 ASN C 62 36.386 -11.787 23.353 1.00 0.00 2hnt H +ATOM 828 N ASP C 63 33.307 -10.585 21.718 0.01 27.90 2hnt N +ATOM 829 HN ASP C 63 33.808 -10.089 20.981 1.00 0.00 2hnt H +ATOM 830 CA ASP C 63 32.629 -9.814 22.754 1.00 26.93 2hnt C +ATOM 831 C ASP C 63 31.126 -9.881 22.829 1.00 25.90 2hnt C +ATOM 832 O ASP C 63 30.587 -9.764 23.963 1.00 26.52 2hnt O +ATOM 833 CB ASP C 63 33.209 -8.398 22.792 1.00 29.58 2hnt C +ATOM 834 CG ASP C 63 34.624 -8.397 23.373 1.00 31.54 2hnt C +ATOM 835 OD1 ASP C 63 34.866 -9.162 24.327 1.00 31.90 2hnt O +ATOM 836 OD2 ASP C 63 35.490 -7.679 22.809 1.00 32.88 2hnt O +ATOM 837 N LEU C 64 30.439 -10.149 21.742 1.00 24.47 2hnt N +ATOM 838 HN LEU C 64 30.932 -10.380 20.879 1.00 0.00 2hnt H +ATOM 839 CA LEU C 64 28.962 -10.120 21.752 1.00 22.79 2hnt C +ATOM 840 C LEU C 64 28.294 -11.365 21.186 1.00 21.86 2hnt C +ATOM 841 O LEU C 64 28.862 -12.086 20.374 1.00 21.38 2hnt O +ATOM 842 CB LEU C 64 28.669 -8.974 20.743 1.00 21.89 2hnt C +ATOM 843 CG LEU C 64 29.704 -7.856 20.671 1.00 20.76 2hnt C +ATOM 844 CD1 LEU C 64 29.958 -7.443 19.240 1.00 19.62 2hnt C +ATOM 845 CD2 LEU C 64 29.163 -6.783 21.612 1.00 19.07 2hnt C +ATOM 846 N LEU C 65 27.038 -11.420 21.488 1.00 21.57 2hnt N +ATOM 847 HN LEU C 65 26.707 -10.674 22.100 1.00 0.00 2hnt H +ATOM 848 CA LEU C 65 26.022 -12.388 21.086 1.00 21.66 2hnt C +ATOM 849 C LEU C 65 24.802 -11.532 20.671 1.00 21.90 2hnt C +ATOM 850 O LEU C 65 24.680 -10.387 21.119 1.00 21.79 2hnt O +ATOM 851 CB LEU C 65 25.762 -13.350 22.222 1.00 21.13 2hnt C +ATOM 852 CG LEU C 65 26.444 -14.545 22.825 1.00 20.43 2hnt C +ATOM 853 CD1 LEU C 65 25.631 -15.054 24.029 1.00 19.07 2hnt C +ATOM 854 CD2 LEU C 65 26.599 -15.719 21.846 1.00 19.72 2hnt C +ATOM 855 N VAL C 66 23.875 -12.008 19.876 1.00 22.38 2hnt N +ATOM 856 HN VAL C 66 24.005 -12.949 19.504 1.00 0.00 2hnt H +ATOM 857 CA VAL C 66 22.665 -11.281 19.485 1.00 22.57 2hnt C +ATOM 858 C VAL C 66 21.421 -12.098 19.837 1.00 22.95 2hnt C +ATOM 859 O VAL C 66 21.427 -13.336 19.833 1.00 23.05 2hnt O +ATOM 860 CB VAL C 66 22.698 -10.983 17.982 1.00 22.72 2hnt C +ATOM 861 CG1 VAL C 66 21.687 -9.910 17.607 1.00 24.74 2hnt C +ATOM 862 CG2 VAL C 66 24.053 -10.602 17.448 1.00 24.14 2hnt C +ATOM 863 N ARG C 67 20.327 -11.464 20.176 1.00 23.73 2hnt N +ATOM 864 HN ARG C 67 20.332 -10.449 20.274 1.00 0.00 2hnt H +ATOM 865 CA ARG C 67 19.099 -12.218 20.413 1.00 25.03 2hnt C +ATOM 866 C ARG C 67 18.064 -11.749 19.376 1.00 25.44 2hnt C +ATOM 867 O ARG C 67 17.591 -10.600 19.419 1.00 25.77 2hnt O +ATOM 868 CB ARG C 67 18.442 -12.207 21.784 1.00 27.50 2hnt C +ATOM 869 CG ARG C 67 19.527 -12.264 22.847 1.00 32.20 2hnt C +ATOM 870 CD ARG C 67 18.998 -11.856 24.165 1.00 35.25 2hnt C +ATOM 871 NE ARG C 67 19.026 -13.012 25.050 1.00 39.88 2hnt N +ATOM 872 HE ARG C 67 19.358 -13.915 24.710 1.00 0.00 2hnt H +ATOM 873 CZ ARG C 67 18.609 -12.874 26.321 1.00 43.20 2hnt C +ATOM 874 NH1 ARG C 67 18.156 -11.707 26.802 1.00 44.22 2hnt N +ATOM 875 1HH1 ARG C 67 17.840 -11.602 27.766 1.00 0.00 2hnt H +ATOM 876 2HH1 ARG C 67 18.122 -10.872 26.217 1.00 0.00 2hnt H +ATOM 877 NH2 ARG C 67 18.653 -13.970 27.088 1.00 44.97 2hnt N +ATOM 878 1HH2 ARG C 67 18.337 -13.865 28.052 1.00 0.00 2hnt H +ATOM 879 2HH2 ARG C 67 18.998 -14.858 26.722 1.00 0.00 2hnt H +ATOM 880 N ILE C 68 17.824 -12.684 18.445 1.00 25.08 2hnt N +ATOM 881 HN ILE C 68 18.362 -13.549 18.391 1.00 0.00 2hnt H +ATOM 882 CA ILE C 68 16.738 -12.379 17.512 1.00 24.52 2hnt C +ATOM 883 C ILE C 68 15.404 -12.706 18.209 1.00 24.63 2hnt C +ATOM 884 O ILE C 68 15.263 -13.070 19.403 1.00 23.19 2hnt O +ATOM 885 CB ILE C 68 17.078 -12.910 16.102 1.00 22.71 2hnt C +ATOM 886 CG1 ILE C 68 18.517 -12.428 15.820 1.00 22.37 2hnt C +ATOM 887 CG2 ILE C 68 16.034 -12.341 15.091 1.00 22.44 2hnt C +ATOM 888 CD1 ILE C 68 19.442 -13.314 14.960 1.00 22.14 2hnt C +ATOM 889 N GLY C 69 14.401 -12.207 17.486 1.00 25.20 2hnt N +ATOM 890 HN GLY C 69 14.657 -11.686 16.648 1.00 0.00 2hnt H +ATOM 891 CA GLY C 69 12.999 -12.327 17.764 1.00 26.22 2hnt C +ATOM 892 C GLY C 69 12.434 -12.271 19.159 1.00 27.08 2hnt C +ATOM 893 O GLY C 69 11.456 -12.969 19.456 1.00 26.63 2hnt O +ATOM 894 N LYS C 70 13.008 -11.429 19.986 1.00 28.48 2hnt N +ATOM 895 HN LYS C 70 13.823 -10.913 19.656 1.00 0.00 2hnt H +ATOM 896 CA LYS C 70 12.548 -11.187 21.354 1.00 29.97 2hnt C +ATOM 897 C LYS C 70 11.739 -9.871 21.374 1.00 31.60 2hnt C +ATOM 898 O LYS C 70 12.142 -8.785 20.841 1.00 31.78 2hnt O +ATOM 899 CB LYS C 70 13.696 -10.955 22.322 1.00 30.14 2hnt C +ATOM 900 CG LYS C 70 13.267 -10.575 23.749 1.00 30.69 2hnt C +ATOM 901 CD LYS C 70 14.493 -9.921 24.417 1.00 31.35 2hnt C +ATOM 902 CE LYS C 70 14.198 -9.709 25.885 1.00 31.39 2hnt C +ATOM 903 NZ LYS C 70 13.791 -11.012 26.490 1.00 31.47 2hnt N +ATOM 904 HZ1 LYS C 70 13.592 -10.869 27.480 1.00 0.00 2hnt H +ATOM 905 HZ2 LYS C 70 14.482 -11.746 26.334 1.00 0.00 2hnt H +ATOM 906 HZ3 LYS C 70 13.011 -11.444 25.995 1.00 0.00 2hnt H +ATOM 907 N HIS C 71 10.586 -10.053 22.028 1.00 32.17 2hnt N +ATOM 908 HN HIS C 71 10.315 -10.953 22.424 1.00 0.00 2hnt H +ATOM 909 CA HIS C 71 9.727 -8.837 22.134 1.00 32.90 2hnt C +ATOM 910 C HIS C 71 9.213 -8.873 23.549 1.00 33.56 2hnt C +ATOM 911 O HIS C 71 8.081 -9.284 23.759 1.00 34.05 2hnt O +ATOM 912 CB HIS C 71 8.660 -8.795 21.039 0.01 32.38 2hnt C +ATOM 913 CG HIS C 71 7.735 -7.624 21.085 0.01 32.01 2hnt C +ATOM 914 ND1 HIS C 71 7.839 -6.579 21.967 0.01 31.86 2hnt N +ATOM 915 HD1 HIS C 71 8.554 -6.484 22.689 1.00 0.00 2hnt H +ATOM 916 CD2 HIS C 71 6.684 -7.330 20.276 0.01 31.84 2hnt C +ATOM 917 CE1 HIS C 71 6.866 -5.713 21.734 0.01 31.76 2hnt C +ATOM 918 NE2 HIS C 71 6.149 -6.150 20.723 0.01 31.75 2hnt N +ATOM 919 HE2 HIS C 71 5.328 -5.686 20.334 1.00 0.00 2hnt H +ATOM 920 N SER C 72 10.164 -8.713 24.453 1.00 34.42 2hnt N +ATOM 921 HN SER C 72 11.125 -8.575 24.142 1.00 0.00 2hnt H +ATOM 922 CA SER C 72 9.873 -8.729 25.906 1.00 34.63 2hnt C +ATOM 923 C SER C 72 8.717 -9.703 26.183 1.00 34.26 2hnt C +ATOM 924 O SER C 72 9.073 -10.865 26.413 1.00 34.21 2hnt O +ATOM 925 CB SER C 72 9.544 -7.339 26.416 0.01 34.43 2hnt C +ATOM 926 OG SER C 72 9.044 -7.380 27.741 0.01 34.39 2hnt O +ATOM 927 HG SER C 72 8.838 -6.509 28.060 1.00 0.00 2hnt H +TER 928 SER C 72 +ATOM 928 N GLU E 80 12.854 -16.960 21.728 1.00 23.70 2hnt N +ATOM 929 HN1 GLU E 80 12.537 -17.739 21.151 1.00 0.00 2hnt H +ATOM 930 HN2 GLU E 80 12.055 -16.466 22.126 1.00 0.00 2hnt H +ATOM 931 HN3 GLU E 80 13.291 -17.307 22.582 1.00 0.00 2hnt H +ATOM 932 CA GLU E 80 13.740 -16.025 21.051 1.00 23.90 2hnt C +ATOM 933 C GLU E 80 14.920 -16.810 20.516 1.00 23.28 2hnt C +ATOM 934 O GLU E 80 14.791 -18.026 20.337 1.00 23.80 2hnt O +ATOM 935 CB GLU E 80 14.204 -14.886 21.894 1.00 26.03 2hnt C +ATOM 936 CG GLU E 80 15.437 -14.871 22.752 1.00 30.08 2hnt C +ATOM 937 CD GLU E 80 15.353 -13.810 23.846 1.00 33.66 2hnt C +ATOM 938 OE1 GLU E 80 14.509 -13.977 24.737 1.00 34.98 2hnt O +ATOM 939 OE2 GLU E 80 16.165 -12.844 23.725 1.00 33.65 2hnt O +ATOM 940 N LYS E 81 15.979 -16.141 20.179 1.00 22.69 2hnt N +ATOM 941 HN LYS E 81 16.011 -15.133 20.332 1.00 0.00 2hnt H +ATOM 942 CA LYS E 81 17.123 -16.819 19.583 1.00 22.42 2hnt C +ATOM 943 C LYS E 81 18.388 -15.997 19.877 1.00 22.71 2hnt C +ATOM 944 O LYS E 81 18.364 -14.828 19.468 1.00 22.95 2hnt O +ATOM 945 CB LYS E 81 17.039 -16.961 18.064 1.00 19.72 2hnt C +ATOM 946 CG LYS E 81 18.156 -17.847 17.506 0.01 20.73 2hnt C +ATOM 947 CD LYS E 81 18.396 -17.614 16.024 0.01 20.74 2hnt C +ATOM 948 CE LYS E 81 19.574 -18.427 15.522 0.01 20.95 2hnt C +ATOM 949 NZ LYS E 81 19.950 -18.021 14.146 0.01 21.05 2hnt N +ATOM 950 HZ1 LYS E 81 20.742 -18.568 13.808 1.00 0.00 2hnt H +ATOM 951 HZ2 LYS E 81 20.131 -17.019 14.085 1.00 0.00 2hnt H +ATOM 952 HZ3 LYS E 81 19.156 -18.074 13.508 1.00 0.00 2hnt H +ATOM 953 N ILE E 82 19.400 -16.687 20.404 1.00 22.19 2hnt N +ATOM 954 HN ILE E 82 19.258 -17.666 20.653 1.00 0.00 2hnt H +ATOM 955 CA ILE E 82 20.706 -16.077 20.634 1.00 21.60 2hnt C +ATOM 956 C ILE E 82 21.608 -16.380 19.467 1.00 21.66 2hnt C +ATOM 957 O ILE E 82 21.432 -17.355 18.725 1.00 21.72 2hnt O +ATOM 958 CB ILE E 82 21.150 -16.433 22.072 1.00 22.34 2hnt C +ATOM 959 CG1 ILE E 82 20.339 -15.542 23.064 1.00 21.96 2hnt C +ATOM 960 CG2 ILE E 82 22.679 -16.217 22.286 1.00 24.26 2hnt C +ATOM 961 CD1 ILE E 82 18.974 -16.087 23.548 1.00 21.06 2hnt C +ATOM 962 N SER E 83 22.438 -15.450 19.020 1.00 22.22 2hnt N +ATOM 963 HN SER E 83 22.459 -14.533 19.467 1.00 0.00 2hnt H +ATOM 964 CA SER E 83 23.335 -15.729 17.878 1.00 22.47 2hnt C +ATOM 965 C SER E 83 24.748 -15.198 18.189 1.00 22.91 2hnt C +ATOM 966 O SER E 83 24.964 -14.273 18.975 1.00 22.90 2hnt O +ATOM 967 CB SER E 83 22.829 -15.291 16.526 1.00 21.03 2hnt C +ATOM 968 OG SER E 83 22.151 -16.275 15.794 1.00 18.05 2hnt O +ATOM 969 HG SER E 83 21.832 -15.999 14.943 1.00 0.00 2hnt H +ATOM 970 N MET E 84 25.681 -15.872 17.543 1.00 22.71 2hnt N +ATOM 971 HN MET E 84 25.362 -16.643 16.957 1.00 0.00 2hnt H +ATOM 972 CA MET E 84 27.107 -15.633 17.578 1.00 22.78 2hnt C +ATOM 973 C MET E 84 27.541 -14.913 16.311 1.00 22.64 2hnt C +ATOM 974 O MET E 84 26.952 -15.157 15.245 1.00 22.35 2hnt O +ATOM 975 CB MET E 84 27.790 -16.987 17.714 1.00 25.76 2hnt C +ATOM 976 CG MET E 84 27.404 -17.515 19.077 1.00 28.70 2hnt C +ATOM 977 SD MET E 84 28.699 -18.768 19.472 1.00 32.38 2hnt S +ATOM 978 CE MET E 84 28.023 -19.214 21.100 1.00 30.17 2hnt C +ATOM 979 N LEU E 85 28.547 -14.067 16.468 1.00 22.48 2hnt N +ATOM 980 HN LEU E 85 28.987 -13.980 17.384 1.00 0.00 2hnt H +ATOM 981 CA LEU E 85 29.046 -13.248 15.350 1.00 22.45 2hnt C +ATOM 982 C LEU E 85 30.258 -13.886 14.717 1.00 22.41 2hnt C +ATOM 983 O LEU E 85 31.058 -14.507 15.402 1.00 22.46 2hnt O +ATOM 984 CB LEU E 85 29.254 -11.816 15.918 1.00 23.09 2hnt C +ATOM 985 CG LEU E 85 27.895 -11.179 16.242 1.00 23.52 2hnt C +ATOM 986 CD1 LEU E 85 27.949 -10.152 17.345 1.00 23.33 2hnt C +ATOM 987 CD2 LEU E 85 27.356 -10.608 14.925 1.00 23.73 2hnt C +ATOM 988 N GLU E 86 30.403 -13.662 13.445 1.00 22.86 2hnt N +ATOM 989 HN GLU E 86 29.716 -13.087 12.958 1.00 0.00 2hnt H +ATOM 990 CA GLU E 86 31.528 -14.216 12.699 1.00 24.28 2hnt C +ATOM 991 C GLU E 86 32.481 -13.095 12.286 1.00 25.13 2hnt C +ATOM 992 O GLU E 86 33.737 -13.193 12.171 1.00 25.29 2hnt O +ATOM 993 CB GLU E 86 30.916 -14.900 11.504 1.00 27.30 2hnt C +ATOM 994 CG GLU E 86 31.591 -16.144 10.916 1.00 31.00 2hnt C +ATOM 995 CD GLU E 86 31.833 -15.872 9.444 1.00 33.34 2hnt C +ATOM 996 OE1 GLU E 86 32.870 -15.165 9.389 1.00 33.84 2hnt O +ATOM 997 OE2 GLU E 86 31.041 -16.165 8.555 1.00 34.37 2hnt O +ATOM 998 N LYS E 87 31.840 -11.949 12.036 1.00 25.24 2hnt N +ATOM 999 HN LYS E 87 30.825 -11.906 12.129 1.00 0.00 2hnt H +ATOM 1000 CA LYS E 87 32.586 -10.753 11.629 1.00 25.27 2hnt C +ATOM 1001 C LYS E 87 31.784 -9.513 12.036 1.00 25.10 2hnt C +ATOM 1002 O LYS E 87 30.666 -9.633 12.527 1.00 24.68 2hnt O +ATOM 1003 CB LYS E 87 33.085 -10.706 10.194 1.00 24.17 2hnt C +ATOM 1004 CG LYS E 87 34.502 -11.265 10.024 0.01 24.51 2hnt C +ATOM 1005 CD LYS E 87 35.243 -10.557 8.899 0.01 24.46 2hnt C +ATOM 1006 CE LYS E 87 36.723 -10.877 8.899 0.01 24.50 2hnt C +ATOM 1007 NZ LYS E 87 37.437 -10.039 7.902 0.01 24.50 2hnt N +ATOM 1008 HZ1 LYS E 87 38.434 -10.255 7.902 1.00 0.00 2hnt H +ATOM 1009 HZ2 LYS E 87 37.264 -9.045 8.049 1.00 0.00 2hnt H +ATOM 1010 HZ3 LYS E 87 37.030 -10.128 6.971 1.00 0.00 2hnt H +ATOM 1011 N ILE E 88 32.532 -8.436 11.986 1.00 25.07 2hnt N +ATOM 1012 HN ILE E 88 33.513 -8.552 11.732 1.00 0.00 2hnt H +ATOM 1013 CA ILE E 88 32.061 -7.090 12.267 1.00 25.33 2hnt C +ATOM 1014 C ILE E 88 32.649 -6.153 11.193 1.00 25.34 2hnt C +ATOM 1015 O ILE E 88 33.888 -6.179 11.021 1.00 25.34 2hnt O +ATOM 1016 CB ILE E 88 32.516 -6.678 13.698 1.00 25.41 2hnt C +ATOM 1017 CG1 ILE E 88 31.403 -6.787 14.757 1.00 26.22 2hnt C +ATOM 1018 CG2 ILE E 88 33.130 -5.255 13.798 1.00 25.87 2hnt C +ATOM 1019 CD1 ILE E 88 31.872 -6.136 16.119 1.00 25.82 2hnt C +ATOM 1020 N TYR E 89 31.784 -5.379 10.560 1.00 24.90 2hnt N +ATOM 1021 HN TYR E 89 30.788 -5.477 10.757 1.00 0.00 2hnt H +ATOM 1022 CA TYR E 89 32.229 -4.380 9.578 1.00 24.93 2hnt C +ATOM 1023 C TYR E 89 31.686 -2.992 9.997 1.00 23.81 2hnt C +ATOM 1024 O TYR E 89 30.511 -2.840 10.364 1.00 23.16 2hnt O +ATOM 1025 CB TYR E 89 31.943 -4.693 8.100 1.00 28.70 2hnt C +ATOM 1026 CG TYR E 89 32.223 -6.137 7.771 1.00 31.49 2hnt C +ATOM 1027 CD1 TYR E 89 31.531 -7.163 8.434 1.00 32.74 2hnt C +ATOM 1028 CD2 TYR E 89 33.152 -6.463 6.789 1.00 33.40 2hnt C +ATOM 1029 CE1 TYR E 89 31.768 -8.501 8.134 1.00 34.88 2hnt C +ATOM 1030 CE2 TYR E 89 33.439 -7.805 6.501 1.00 35.60 2hnt C +ATOM 1031 CZ TYR E 89 32.772 -8.820 7.202 1.00 36.52 2hnt C +ATOM 1032 OH TYR E 89 33.163 -10.112 6.945 1.00 37.55 2hnt O +ATOM 1033 HH TYR E 89 32.711 -10.800 7.420 1.00 0.00 2hnt H +ATOM 1034 N ILE E 90 32.662 -2.065 10.037 1.00 22.66 2hnt N +ATOM 1035 HN ILE E 90 33.604 -2.365 9.785 1.00 0.00 2hnt H +ATOM 1036 CA ILE E 90 32.482 -0.669 10.411 1.00 21.03 2hnt C +ATOM 1037 C ILE E 90 32.787 0.277 9.235 1.00 20.09 2hnt C +ATOM 1038 O ILE E 90 33.841 0.128 8.583 1.00 19.60 2hnt O +ATOM 1039 CB ILE E 90 33.236 -0.183 11.693 1.00 19.51 2hnt C +ATOM 1040 CG1 ILE E 90 33.134 -1.161 12.876 1.00 19.20 2hnt C +ATOM 1041 CG2 ILE E 90 32.607 1.175 12.133 1.00 18.70 2hnt C +ATOM 1042 CD1 ILE E 90 32.096 -0.679 13.940 1.00 20.48 2hnt C +ATOM 1043 N HIS E 91 31.835 1.208 9.060 1.00 19.45 2hnt N +ATOM 1044 HN HIS E 91 31.035 1.281 9.688 1.00 0.00 2hnt H +ATOM 1045 CA HIS E 91 32.005 2.117 7.916 1.00 19.28 2hnt C +ATOM 1046 C HIS E 91 33.448 2.614 7.957 1.00 19.19 2hnt C +ATOM 1047 O HIS E 91 33.861 3.115 9.023 1.00 19.48 2hnt O +ATOM 1048 CB HIS E 91 30.965 3.271 7.776 1.00 18.14 2hnt C +ATOM 1049 CG HIS E 91 31.022 3.839 6.385 1.00 17.36 2hnt C +ATOM 1050 ND1 HIS E 91 32.052 4.632 5.925 1.00 16.61 2hnt N +ATOM 1051 HD1 HIS E 91 32.795 5.038 6.494 1.00 0.00 2hnt H +ATOM 1052 CD2 HIS E 91 30.271 3.535 5.290 1.00 17.74 2hnt C +ATOM 1053 CE1 HIS E 91 31.909 4.776 4.606 1.00 16.94 2hnt C +ATOM 1054 NE2 HIS E 91 30.859 4.105 4.181 1.00 16.63 2hnt N +ATOM 1055 HE2 HIS E 91 30.541 4.023 3.215 1.00 0.00 2hnt H +ATOM 1056 N PRO E 92 34.173 2.461 6.860 1.00 18.89 2hnt N +ATOM 1057 CA PRO E 92 35.523 2.977 6.766 1.00 19.47 2hnt C +ATOM 1058 C PRO E 92 35.564 4.433 7.208 1.00 20.93 2hnt C +ATOM 1059 O PRO E 92 36.623 4.764 7.789 1.00 21.33 2hnt O +ATOM 1060 CB PRO E 92 35.976 2.903 5.315 1.00 18.90 2hnt C +ATOM 1061 CG PRO E 92 34.870 2.193 4.606 1.00 18.80 2hnt C +ATOM 1062 CD PRO E 92 33.753 1.903 5.591 1.00 18.74 2hnt C +ATOM 1063 N ARG E 93 34.545 5.249 6.868 1.00 21.64 2hnt N +ATOM 1064 HN ARG E 93 33.733 4.905 6.355 1.00 0.00 2hnt H +ATOM 1065 CA ARG E 93 34.660 6.651 7.270 1.00 21.65 2hnt C +ATOM 1066 C ARG E 93 33.845 7.079 8.450 1.00 22.07 2hnt C +ATOM 1067 O ARG E 93 33.599 8.302 8.527 1.00 23.11 2hnt O +ATOM 1068 CB ARG E 93 34.581 7.690 6.170 1.00 21.98 2hnt C +ATOM 1069 CG ARG E 93 35.593 7.356 5.072 1.00 23.71 2hnt C +ATOM 1070 CD ARG E 93 34.819 7.520 3.794 1.00 26.36 2hnt C +ATOM 1071 NE ARG E 93 35.716 7.227 2.674 1.00 29.03 2hnt N +ATOM 1072 HE ARG E 93 36.654 6.885 2.884 1.00 0.00 2hnt H +ATOM 1073 CZ ARG E 93 35.374 7.383 1.395 0.01 28.22 2hnt C +ATOM 1074 NH1 ARG E 93 34.163 7.800 1.036 0.01 28.32 2hnt N +ATOM 1075 1HH1 ARG E 93 33.901 7.919 0.057 1.00 0.00 2hnt H +ATOM 1076 2HH1 ARG E 93 33.460 7.949 1.760 1.00 0.00 2hnt H +ATOM 1077 NH2 ARG E 93 36.293 7.188 0.448 0.01 28.31 2hnt N +ATOM 1078 1HH2 ARG E 93 36.031 7.307 -0.531 1.00 0.00 2hnt H +ATOM 1079 2HH2 ARG E 93 37.222 6.868 0.723 1.00 0.00 2hnt H +ATOM 1080 N TYR E 94 33.536 6.197 9.358 1.00 22.21 2hnt N +ATOM 1081 HN TYR E 94 33.772 5.213 9.226 1.00 0.00 2hnt H +ATOM 1082 CA TYR E 94 32.833 6.648 10.591 1.00 22.82 2hnt C +ATOM 1083 C TYR E 94 33.634 7.840 11.136 1.00 25.23 2hnt C +ATOM 1084 O TYR E 94 34.878 7.882 10.982 1.00 25.73 2hnt O +ATOM 1085 CB TYR E 94 32.935 5.469 11.546 1.00 16.51 2hnt C +ATOM 1086 CG TYR E 94 32.506 5.649 12.974 1.00 11.73 2hnt C +ATOM 1087 CD1 TYR E 94 31.388 6.420 13.276 1.00 10.22 2hnt C +ATOM 1088 CD2 TYR E 94 33.073 4.861 13.977 1.00 10.00 2hnt C +ATOM 1089 CE1 TYR E 94 30.907 6.460 14.570 1.00 10.00 2hnt C +ATOM 1090 CE2 TYR E 94 32.587 4.856 15.277 1.00 10.00 2hnt C +ATOM 1091 CZ TYR E 94 31.539 5.714 15.556 1.00 10.00 2hnt C +ATOM 1092 OH TYR E 94 30.928 5.617 16.782 1.00 10.06 2hnt O +ATOM 1093 HH TYR E 94 31.360 5.107 17.457 1.00 0.00 2hnt H +ATOM 1094 N ASN E 95 32.968 8.789 11.780 1.00 27.08 2hnt N +ATOM 1095 HN ASN E 95 31.956 8.685 11.859 1.00 0.00 2hnt H +ATOM 1096 CA ASN E 95 33.585 9.993 12.396 1.00 28.19 2hnt C +ATOM 1097 C ASN E 95 33.194 9.862 13.868 1.00 29.77 2hnt C +ATOM 1098 O ASN E 95 32.165 10.439 14.273 1.00 29.72 2hnt O +ATOM 1099 CB ASN E 95 33.105 11.250 11.696 0.01 28.08 2hnt C +ATOM 1100 CG ASN E 95 34.195 12.272 11.438 0.01 27.94 2hnt C +ATOM 1101 OD1 ASN E 95 33.926 13.362 10.909 0.01 27.91 2hnt O +ATOM 1102 ND2 ASN E 95 35.435 11.913 11.765 0.01 27.87 2hnt N +ATOM 1103 1HD2 ASN E 95 35.656 11.017 12.200 1.00 0.00 2hnt H +ATOM 1104 2HD2 ASN E 95 36.168 12.600 11.591 1.00 0.00 2hnt H +ATOM 1105 N TRP E 96 33.911 8.958 14.564 1.00 31.14 2hnt N +ATOM 1106 HN TRP E 96 34.684 8.452 14.133 1.00 0.00 2hnt H +ATOM 1107 CA TRP E 96 33.531 8.723 15.997 1.00 32.33 2hnt C +ATOM 1108 C TRP E 96 34.199 9.845 16.778 1.00 33.14 2hnt C +ATOM 1109 O TRP E 96 33.833 10.126 17.931 1.00 32.60 2hnt O +ATOM 1110 CB TRP E 96 34.004 7.362 16.511 1.00 32.74 2hnt C +ATOM 1111 CG TRP E 96 35.525 7.310 16.414 1.00 33.13 2hnt C +ATOM 1112 CD1 TRP E 96 36.257 6.731 15.454 1.00 33.37 2hnt C +ATOM 1113 CD2 TRP E 96 36.411 7.909 17.343 1.00 33.86 2hnt C +ATOM 1114 NE1 TRP E 96 37.631 6.992 15.761 1.00 33.82 2hnt N +ATOM 1115 HE1 TRP E 96 38.430 6.683 15.208 1.00 0.00 2hnt H +ATOM 1116 CE2 TRP E 96 37.697 7.693 16.869 1.00 33.82 2hnt C +ATOM 1117 CE3 TRP E 96 36.229 8.621 18.534 1.00 35.22 2hnt C +ATOM 1118 CZ2 TRP E 96 38.840 8.178 17.517 1.00 34.47 2hnt C +ATOM 1119 CZ3 TRP E 96 37.385 9.092 19.187 1.00 36.33 2hnt C +ATOM 1120 CH2 TRP E 96 38.629 8.882 18.700 1.00 35.76 2hnt C +ATOM 1121 N ARG E 97 35.130 10.415 16.032 1.00 33.99 2hnt N +ATOM 1122 HN ARG E 97 35.224 10.083 15.072 1.00 0.00 2hnt H +ATOM 1123 CA ARG E 97 36.035 11.478 16.460 1.00 34.60 2hnt C +ATOM 1124 C ARG E 97 35.409 12.880 16.368 1.00 34.57 2hnt C +ATOM 1125 O ARG E 97 35.505 13.674 17.311 1.00 34.67 2hnt O +ATOM 1126 CB ARG E 97 37.273 11.454 15.575 1.00 36.17 2hnt C +ATOM 1127 CG ARG E 97 38.571 11.621 16.352 1.00 37.02 2hnt C +ATOM 1128 CD ARG E 97 39.685 12.153 15.466 1.00 38.76 2hnt C +ATOM 1129 NE ARG E 97 39.502 11.771 14.061 1.00 39.71 2hnt N +ATOM 1130 HE ARG E 97 38.996 10.908 13.861 1.00 0.00 2hnt H +ATOM 1131 CZ ARG E 97 39.958 12.484 13.029 0.01 39.32 2hnt C +ATOM 1132 NH1 ARG E 97 40.612 13.635 13.228 0.01 39.34 2hnt N +ATOM 1133 1HH1 ARG E 97 40.716 13.919 14.202 1.00 0.00 2hnt H +ATOM 1134 2HH1 ARG E 97 40.960 14.180 12.439 1.00 0.00 2hnt H +ATOM 1135 NH2 ARG E 97 39.821 12.111 11.751 0.01 39.32 2hnt N +ATOM 1136 1HH2 ARG E 97 39.323 11.234 11.599 1.00 0.00 2hnt H +ATOM 1137 2HH2 ARG E 97 40.169 12.656 10.962 1.00 0.00 2hnt H +ATOM 1138 N GLU E 97A 34.776 13.206 15.235 1.00 34.11 2hnt N +ATOM 1139 HN GLU E 97A 34.708 12.527 14.477 1.00 0.00 2hnt H +ATOM 1140 CA GLU E 97A 34.172 14.556 15.079 1.00 33.52 2hnt C +ATOM 1141 C GLU E 97A 32.680 14.560 15.461 1.00 33.27 2hnt C +ATOM 1142 O GLU E 97A 32.284 15.107 16.499 1.00 33.71 2hnt O +ATOM 1143 CB GLU E 97A 34.282 15.074 13.624 1.00 33.18 2hnt C +ATOM 1144 CG GLU E 97A 34.613 16.584 13.509 1.00 34.01 2hnt C +ATOM 1145 CD GLU E 97A 33.534 17.426 12.792 1.00 35.55 2hnt C +ATOM 1146 OE1 GLU E 97A 32.429 17.715 13.392 1.00 35.16 2hnt O +ATOM 1147 OE2 GLU E 97A 33.727 17.863 11.589 1.00 35.48 2hnt O +ATOM 1148 N ASN E 98 31.842 13.914 14.655 1.00 32.53 2hnt N +ATOM 1149 HN ASN E 98 32.206 13.370 13.872 1.00 0.00 2hnt H +ATOM 1150 CA ASN E 98 30.381 13.982 14.891 1.00 32.26 2hnt C +ATOM 1151 C ASN E 98 29.600 12.741 14.421 1.00 32.39 2hnt C +ATOM 1152 O ASN E 98 28.625 12.860 13.666 1.00 33.11 2hnt O +ATOM 1153 CB ASN E 98 29.800 15.173 14.116 1.00 31.76 2hnt C +ATOM 1154 CG ASN E 98 30.108 15.129 12.609 1.00 31.04 2hnt C +ATOM 1155 OD1 ASN E 98 30.819 14.236 12.144 1.00 30.63 2hnt O +ATOM 1156 ND2 ASN E 98 29.610 16.053 11.805 1.00 29.90 2hnt N +ATOM 1157 1HD2 ASN E 98 29.022 16.792 12.190 1.00 0.00 2hnt H +ATOM 1158 2HD2 ASN E 98 29.814 16.024 10.806 1.00 0.00 2hnt H +ATOM 1159 N LEU E 99 30.011 11.574 14.894 1.00 31.45 2hnt N +ATOM 1160 HN LEU E 99 30.809 11.555 15.529 1.00 0.00 2hnt H +ATOM 1161 CA LEU E 99 29.354 10.291 14.534 1.00 29.76 2hnt C +ATOM 1162 C LEU E 99 28.895 10.315 13.063 1.00 28.50 2hnt C +ATOM 1163 O LEU E 99 27.715 9.991 12.794 1.00 28.47 2hnt O +ATOM 1164 CB LEU E 99 28.104 10.045 15.394 1.00 29.01 2hnt C +ATOM 1165 CG LEU E 99 28.398 9.754 16.870 1.00 30.48 2hnt C +ATOM 1166 CD1 LEU E 99 27.127 9.719 17.726 1.00 29.90 2hnt C +ATOM 1167 CD2 LEU E 99 29.088 8.406 17.096 1.00 29.49 2hnt C +ATOM 1168 N ASP E 100 29.732 10.789 12.159 1.00 27.30 2hnt N +ATOM 1169 HN ASP E 100 30.655 11.148 12.402 1.00 0.00 2hnt H +ATOM 1170 CA ASP E 100 29.232 10.760 10.771 1.00 26.98 2hnt C +ATOM 1171 C ASP E 100 29.469 9.332 10.256 1.00 27.22 2hnt C +ATOM 1172 O ASP E 100 30.514 8.684 10.512 1.00 27.53 2hnt O +ATOM 1173 CB ASP E 100 29.702 11.954 9.995 1.00 26.32 2hnt C +ATOM 1174 CG ASP E 100 29.150 11.898 8.590 1.00 28.58 2hnt C +ATOM 1175 OD1 ASP E 100 27.941 11.572 8.468 1.00 29.83 2hnt O +ATOM 1176 OD2 ASP E 100 29.894 12.029 7.602 1.00 29.86 2hnt O +ATOM 1177 N ARG E 101 28.467 8.806 9.553 1.00 26.49 2hnt N +ATOM 1178 HN ARG E 101 27.653 9.400 9.395 1.00 0.00 2hnt H +ATOM 1179 CA ARG E 101 28.422 7.453 8.983 1.00 25.55 2hnt C +ATOM 1180 C ARG E 101 28.463 6.418 10.131 1.00 24.68 2hnt C +ATOM 1181 O ARG E 101 29.366 5.564 10.188 1.00 24.46 2hnt O +ATOM 1182 CB ARG E 101 29.490 7.183 7.944 1.00 26.25 2hnt C +ATOM 1183 CG ARG E 101 29.871 8.370 7.069 1.00 28.61 2hnt C +ATOM 1184 CD ARG E 101 30.728 7.912 5.952 1.00 31.32 2hnt C +ATOM 1185 NE ARG E 101 31.182 8.882 4.968 1.00 34.16 2hnt N +ATOM 1186 HE ARG E 101 31.072 8.655 3.980 1.00 0.00 2hnt H +ATOM 1187 CZ ARG E 101 31.736 10.057 5.290 1.00 36.16 2hnt C +ATOM 1188 NH1 ARG E 101 31.868 10.400 6.574 1.00 36.30 2hnt N +ATOM 1189 1HH1 ARG E 101 31.436 9.829 7.301 1.00 0.00 2hnt H +ATOM 1190 2HH1 ARG E 101 32.290 11.295 6.819 1.00 0.00 2hnt H +ATOM 1191 NH2 ARG E 101 32.303 10.806 4.336 1.00 37.01 2hnt N +ATOM 1192 1HH2 ARG E 101 32.202 10.544 3.355 1.00 0.00 2hnt H +ATOM 1193 2HH2 ARG E 101 32.725 11.701 4.581 1.00 0.00 2hnt H +ATOM 1194 N ASP E 102 27.523 6.575 11.052 1.00 23.19 2hnt N +ATOM 1195 HN ASP E 102 26.847 7.329 10.930 1.00 0.00 2hnt H +ATOM 1196 CA ASP E 102 27.407 5.723 12.233 1.00 22.44 2hnt C +ATOM 1197 C ASP E 102 26.751 4.400 11.828 1.00 22.27 2hnt C +ATOM 1198 O ASP E 102 25.581 4.140 12.215 1.00 22.30 2hnt O +ATOM 1199 CB ASP E 102 26.659 6.506 13.323 1.00 22.17 2hnt C +ATOM 1200 CG ASP E 102 26.667 5.886 14.695 1.00 22.05 2hnt C +ATOM 1201 OD1 ASP E 102 27.561 5.082 15.019 1.00 23.47 2hnt O +ATOM 1202 OD2 ASP E 102 25.722 6.017 15.486 1.00 21.48 2hnt O +ATOM 1203 N ILE E 103 27.555 3.491 11.278 1.00 21.95 2hnt N +ATOM 1204 HN ILE E 103 28.552 3.687 11.192 1.00 0.00 2hnt H +ATOM 1205 CA ILE E 103 27.011 2.183 10.784 1.00 21.33 2hnt C +ATOM 1206 C ILE E 103 28.048 1.055 10.703 1.00 21.78 2hnt C +ATOM 1207 O ILE E 103 29.193 1.106 10.177 1.00 21.65 2hnt O +ATOM 1208 CB ILE E 103 26.350 2.620 9.419 1.00 17.11 2hnt C +ATOM 1209 CG1 ILE E 103 25.235 1.717 8.898 1.00 15.79 2hnt C +ATOM 1210 CG2 ILE E 103 27.468 2.880 8.373 1.00 16.20 2hnt C +ATOM 1211 CD1 ILE E 103 24.721 2.080 7.465 1.00 13.13 2hnt C +ATOM 1212 N ALA E 104 27.581 -0.084 11.193 1.00 21.89 2hnt N +ATOM 1213 HN ALA E 104 26.616 -0.064 11.523 1.00 0.00 2hnt H +ATOM 1214 CA ALA E 104 28.271 -1.361 11.320 1.00 22.63 2hnt C +ATOM 1215 C ALA E 104 27.363 -2.550 10.965 1.00 23.30 2hnt C +ATOM 1216 O ALA E 104 26.173 -2.621 11.357 1.00 23.97 2hnt O +ATOM 1217 CB ALA E 104 28.693 -1.586 12.775 1.00 22.61 2hnt C +ATOM 1218 N LEU E 105 27.995 -3.509 10.290 1.00 22.80 2hnt N +ATOM 1219 HN LEU E 105 28.989 -3.401 10.089 1.00 0.00 2hnt H +ATOM 1220 CA LEU E 105 27.299 -4.719 9.827 1.00 21.73 2hnt C +ATOM 1221 C LEU E 105 27.811 -5.867 10.657 1.00 21.38 2hnt C +ATOM 1222 O LEU E 105 29.029 -5.850 10.778 1.00 21.77 2hnt O +ATOM 1223 CB LEU E 105 27.565 -4.943 8.324 1.00 19.52 2hnt C +ATOM 1224 CG LEU E 105 26.569 -4.269 7.355 1.00 16.78 2hnt C +ATOM 1225 CD1 LEU E 105 26.776 -4.772 5.939 1.00 14.44 2hnt C +ATOM 1226 CD2 LEU E 105 25.144 -4.571 7.798 1.00 13.32 2hnt C +ATOM 1227 N MET E 106 26.972 -6.717 11.136 1.00 21.55 2hnt N +ATOM 1228 HN MET E 106 25.974 -6.550 11.006 1.00 0.00 2hnt H +ATOM 1229 CA MET E 106 27.400 -7.915 11.861 1.00 21.77 2hnt C +ATOM 1230 C MET E 106 26.989 -9.190 11.120 1.00 22.66 2hnt C +ATOM 1231 O MET E 106 25.820 -9.592 11.261 1.00 22.64 2hnt O +ATOM 1232 CB MET E 106 26.869 -7.853 13.268 1.00 20.99 2hnt C +ATOM 1233 CG MET E 106 27.557 -6.688 13.948 1.00 21.91 2hnt C +ATOM 1234 SD MET E 106 26.481 -6.366 15.372 1.00 24.52 2hnt S +ATOM 1235 CE MET E 106 26.955 -7.642 16.540 1.00 24.23 2hnt C +ATOM 1236 N LYS E 107 27.837 -9.699 10.231 1.00 23.45 2hnt N +ATOM 1237 HN LYS E 107 28.694 -9.184 10.028 1.00 0.00 2hnt H +ATOM 1238 CA LYS E 107 27.600 -10.961 9.531 1.00 24.47 2hnt C +ATOM 1239 C LYS E 107 27.463 -12.089 10.581 1.00 25.22 2hnt C +ATOM 1240 O LYS E 107 28.479 -12.470 11.190 1.00 25.39 2hnt O +ATOM 1241 CB LYS E 107 28.776 -11.455 8.667 1.00 24.49 2hnt C +ATOM 1242 CG LYS E 107 28.777 -12.983 8.584 1.00 25.56 2hnt C +ATOM 1243 CD LYS E 107 28.972 -13.513 7.168 1.00 27.82 2hnt C +ATOM 1244 CE LYS E 107 30.432 -13.422 6.771 1.00 30.53 2hnt C +ATOM 1245 NZ LYS E 107 30.758 -13.575 5.331 1.00 31.92 2hnt N +ATOM 1246 HZ1 LYS E 107 31.740 -13.514 5.064 1.00 0.00 2hnt H +ATOM 1247 HZ2 LYS E 107 30.217 -12.901 4.788 1.00 0.00 2hnt H +ATOM 1248 HZ3 LYS E 107 30.368 -14.453 4.987 1.00 0.00 2hnt H +ATOM 1249 N LEU E 108 26.275 -12.637 10.711 1.00 25.58 2hnt N +ATOM 1250 HN LEU E 108 25.494 -12.278 10.162 1.00 0.00 2hnt H +ATOM 1251 CA LEU E 108 26.055 -13.754 11.632 1.00 25.84 2hnt C +ATOM 1252 C LEU E 108 26.890 -14.963 11.153 1.00 26.54 2hnt C +ATOM 1253 O LEU E 108 27.338 -15.152 10.023 1.00 26.56 2hnt O +ATOM 1254 CB LEU E 108 24.584 -14.066 11.803 1.00 23.48 2hnt C +ATOM 1255 CG LEU E 108 23.696 -13.171 12.627 1.00 22.86 2hnt C +ATOM 1256 CD1 LEU E 108 22.378 -13.914 12.928 1.00 23.52 2hnt C +ATOM 1257 CD2 LEU E 108 24.398 -12.773 13.910 1.00 20.80 2hnt C +ATOM 1258 N LYS E 109 27.110 -15.783 12.143 1.00 27.48 2hnt N +ATOM 1259 HN LYS E 109 26.675 -15.497 13.020 1.00 0.00 2hnt H +ATOM 1260 CA LYS E 109 27.851 -17.017 12.234 1.00 28.76 2hnt C +ATOM 1261 C LYS E 109 27.088 -18.152 11.522 1.00 29.00 2hnt C +ATOM 1262 O LYS E 109 27.627 -18.960 10.763 1.00 28.97 2hnt O +ATOM 1263 CB LYS E 109 27.952 -17.460 13.728 1.00 29.45 2hnt C +ATOM 1264 CG LYS E 109 29.292 -18.196 13.908 1.00 31.15 2hnt C +ATOM 1265 CD LYS E 109 30.314 -17.527 12.979 1.00 32.47 2hnt C +ATOM 1266 CE LYS E 109 31.515 -18.389 12.643 1.00 33.98 2hnt C +ATOM 1267 NZ LYS E 109 32.623 -18.373 13.635 1.00 32.89 2hnt N +ATOM 1268 HZ1 LYS E 109 33.431 -18.953 13.409 1.00 0.00 2hnt H +ATOM 1269 HZ2 LYS E 109 32.266 -18.620 14.558 1.00 0.00 2hnt H +ATOM 1270 HZ3 LYS E 109 32.922 -17.413 13.806 1.00 0.00 2hnt H +ATOM 1271 N LYS E 110 25.835 -18.130 11.933 1.00 28.87 2hnt N +ATOM 1272 HN LYS E 110 25.521 -17.399 12.571 1.00 0.00 2hnt H +ATOM 1273 CA LYS E 110 24.893 -19.154 11.475 1.00 28.99 2hnt C +ATOM 1274 C LYS E 110 23.573 -18.483 11.095 1.00 28.19 2hnt C +ATOM 1275 O LYS E 110 22.870 -17.930 11.980 1.00 28.32 2hnt O +ATOM 1276 CB LYS E 110 24.791 -20.160 12.624 1.00 30.81 2hnt C +ATOM 1277 CG LYS E 110 24.377 -21.582 12.301 1.00 31.89 2hnt C +ATOM 1278 CD LYS E 110 24.477 -22.541 13.490 1.00 32.85 2hnt C +ATOM 1279 CE LYS E 110 23.247 -22.600 14.358 1.00 34.07 2hnt C +ATOM 1280 NZ LYS E 110 23.201 -21.545 15.408 1.00 35.23 2hnt N +ATOM 1281 HZ1 LYS E 110 22.368 -21.585 15.996 1.00 0.00 2hnt H +ATOM 1282 HZ2 LYS E 110 23.303 -20.619 14.992 1.00 0.00 2hnt H +ATOM 1283 HZ3 LYS E 110 24.046 -21.570 15.979 1.00 0.00 2hnt H +ATOM 1284 N PRO E 111 23.276 -18.609 9.795 1.00 26.85 2hnt N +ATOM 1285 CA PRO E 111 22.028 -18.093 9.214 1.00 25.54 2hnt C +ATOM 1286 C PRO E 111 20.831 -18.554 10.027 1.00 23.65 2hnt C +ATOM 1287 O PRO E 111 20.710 -19.761 10.225 1.00 23.92 2hnt O +ATOM 1288 CB PRO E 111 21.961 -18.610 7.779 1.00 25.82 2hnt C +ATOM 1289 CG PRO E 111 23.230 -19.362 7.537 1.00 26.41 2hnt C +ATOM 1290 CD PRO E 111 24.077 -19.332 8.798 1.00 26.54 2hnt C +ATOM 1291 N VAL E 112 20.098 -17.627 10.543 1.00 21.98 2hnt N +ATOM 1292 HN VAL E 112 20.383 -16.667 10.349 1.00 0.00 2hnt H +ATOM 1293 CA VAL E 112 18.899 -17.792 11.379 1.00 21.03 2hnt C +ATOM 1294 C VAL E 112 17.729 -18.278 10.491 1.00 20.42 2hnt C +ATOM 1295 O VAL E 112 17.784 -18.160 9.250 1.00 20.43 2hnt O +ATOM 1296 CB VAL E 112 18.650 -16.422 12.066 1.00 19.69 2hnt C +ATOM 1297 CG1 VAL E 112 18.434 -15.329 10.988 1.00 19.93 2hnt C +ATOM 1298 CG2 VAL E 112 17.565 -16.358 13.114 1.00 17.81 2hnt C +ATOM 1299 N ALA E 113 16.703 -18.798 11.148 1.00 19.31 2hnt N +ATOM 1300 HN ALA E 113 16.769 -18.854 12.164 1.00 0.00 2hnt H +ATOM 1301 CA ALA E 113 15.488 -19.295 10.519 1.00 18.67 2hnt C +ATOM 1302 C ALA E 113 14.308 -18.387 10.806 1.00 17.87 2hnt C +ATOM 1303 O ALA E 113 13.952 -18.133 11.965 1.00 17.66 2hnt O +ATOM 1304 CB ALA E 113 15.159 -20.715 10.991 1.00 18.40 2hnt C +ATOM 1305 N PHE E 114 13.729 -17.922 9.723 1.00 16.97 2hnt N +ATOM 1306 HN PHE E 114 14.101 -18.181 8.809 1.00 0.00 2hnt H +ATOM 1307 CA PHE E 114 12.571 -17.047 9.795 1.00 16.51 2hnt C +ATOM 1308 C PHE E 114 11.410 -17.824 10.408 1.00 16.86 2hnt C +ATOM 1309 O PHE E 114 11.287 -19.044 10.219 1.00 16.62 2hnt O +ATOM 1310 CB PHE E 114 12.222 -16.518 8.406 1.00 14.90 2hnt C +ATOM 1311 CG PHE E 114 13.381 -15.746 7.773 1.00 11.75 2hnt C +ATOM 1312 CD1 PHE E 114 14.334 -15.126 8.592 1.00 11.52 2hnt C +ATOM 1313 CD2 PHE E 114 13.490 -15.663 6.382 1.00 10.00 2hnt C +ATOM 1314 CE1 PHE E 114 15.405 -14.433 8.018 1.00 11.41 2hnt C +ATOM 1315 CE2 PHE E 114 14.563 -14.972 5.807 1.00 11.72 2hnt C +ATOM 1316 CZ PHE E 114 15.521 -14.359 6.625 1.00 13.01 2hnt C +ATOM 1317 N SER E 115 10.632 -17.063 11.126 1.00 17.63 2hnt N +ATOM 1318 HN SER E 115 10.871 -16.074 11.191 1.00 0.00 2hnt H +ATOM 1319 CA SER E 115 9.443 -17.519 11.845 1.00 17.61 2hnt C +ATOM 1320 C SER E 115 8.493 -16.330 11.914 1.00 17.67 2hnt C +ATOM 1321 O SER E 115 8.698 -15.315 11.236 1.00 17.91 2hnt O +ATOM 1322 CB SER E 115 9.831 -18.034 13.234 1.00 14.99 2hnt C +ATOM 1323 OG SER E 115 9.618 -17.026 14.207 1.00 16.92 2hnt O +ATOM 1324 HG SER E 115 9.859 -17.345 15.069 1.00 0.00 2hnt H +ATOM 1325 N ASP E 116 7.451 -16.468 12.697 1.00 17.62 2hnt N +ATOM 1326 HN ASP E 116 7.324 -17.338 13.214 1.00 0.00 2hnt H +ATOM 1327 CA ASP E 116 6.463 -15.392 12.843 1.00 17.37 2hnt C +ATOM 1328 C ASP E 116 6.971 -14.291 13.787 1.00 18.71 2hnt C +ATOM 1329 O ASP E 116 6.216 -13.408 14.216 1.00 20.11 2hnt O +ATOM 1330 CB ASP E 116 5.158 -15.930 13.412 1.00 14.36 2hnt C +ATOM 1331 CG ASP E 116 4.482 -16.967 12.518 1.00 14.10 2hnt C +ATOM 1332 OD1 ASP E 116 4.945 -17.213 11.338 1.00 11.49 2hnt O +ATOM 1333 OD2 ASP E 116 3.446 -17.594 12.950 1.00 15.51 2hnt O +ATOM 1334 N TYR E 117 8.246 -14.348 14.114 1.00 18.63 2hnt N +ATOM 1335 HN TYR E 117 8.820 -15.113 13.759 1.00 0.00 2hnt H +ATOM 1336 CA TYR E 117 8.857 -13.327 14.983 1.00 18.86 2hnt C +ATOM 1337 C TYR E 117 10.295 -13.053 14.542 1.00 18.24 2hnt C +ATOM 1338 O TYR E 117 11.051 -12.350 15.221 1.00 18.95 2hnt O +ATOM 1339 CB TYR E 117 8.848 -13.771 16.448 1.00 21.12 2hnt C +ATOM 1340 CG TYR E 117 7.537 -14.437 16.885 1.00 22.97 2hnt C +ATOM 1341 CD1 TYR E 117 7.297 -15.777 16.567 1.00 23.20 2hnt C +ATOM 1342 CD2 TYR E 117 6.578 -13.711 17.610 1.00 24.85 2hnt C +ATOM 1343 CE1 TYR E 117 6.110 -16.395 16.976 1.00 24.30 2hnt C +ATOM 1344 CE2 TYR E 117 5.390 -14.330 18.020 1.00 25.15 2hnt C +ATOM 1345 CZ TYR E 117 5.157 -15.673 17.704 1.00 25.22 2hnt C +ATOM 1346 OH TYR E 117 4.007 -16.277 18.107 1.00 25.00 2hnt O +ATOM 1347 HH TYR E 117 3.360 -15.787 18.601 1.00 0.00 2hnt H +ATOM 1348 N ILE E 118 10.629 -13.622 13.411 1.00 16.53 2hnt N +ATOM 1349 HN ILE E 118 9.942 -14.211 12.940 1.00 0.00 2hnt H +ATOM 1350 CA ILE E 118 11.946 -13.450 12.793 1.00 15.75 2hnt C +ATOM 1351 C ILE E 118 11.710 -13.310 11.302 1.00 15.56 2hnt C +ATOM 1352 O ILE E 118 11.113 -14.188 10.659 1.00 16.37 2hnt O +ATOM 1353 CB ILE E 118 12.843 -14.634 13.162 1.00 14.56 2hnt C +ATOM 1354 CG1 ILE E 118 13.632 -14.391 14.456 1.00 10.83 2hnt C +ATOM 1355 CG2 ILE E 118 13.888 -14.961 12.092 1.00 14.45 2hnt C +ATOM 1356 CD1 ILE E 118 12.985 -15.031 15.688 1.00 10.00 2hnt C +ATOM 1357 N HIS E 119 12.184 -12.205 10.782 1.00 15.26 2hnt N +ATOM 1358 HN HIS E 119 12.741 -11.575 11.360 1.00 0.00 2hnt H +ATOM 1359 CA HIS E 119 11.928 -11.865 9.397 1.00 14.98 2hnt C +ATOM 1360 C HIS E 119 12.637 -10.573 9.004 1.00 13.99 2hnt C +ATOM 1361 O HIS E 119 12.516 -9.554 9.702 1.00 13.71 2hnt O +ATOM 1362 CB HIS E 119 10.429 -11.665 9.232 1.00 17.60 2hnt C +ATOM 1363 CG HIS E 119 10.014 -11.755 7.787 1.00 18.89 2hnt C +ATOM 1364 ND1 HIS E 119 9.476 -12.915 7.257 1.00 19.43 2hnt N +ATOM 1365 HD1 HIS E 119 9.298 -13.782 7.764 1.00 0.00 2hnt H +ATOM 1366 CD2 HIS E 119 10.073 -10.849 6.788 1.00 18.18 2hnt C +ATOM 1367 CE1 HIS E 119 9.235 -12.698 5.981 1.00 18.28 2hnt C +ATOM 1368 NE2 HIS E 119 9.588 -11.469 5.684 1.00 18.35 2hnt N +ATOM 1369 HE2 HIS E 119 9.509 -11.044 4.760 1.00 0.00 2hnt H +ATOM 1370 N PRO E 120 13.367 -10.598 7.879 1.00 13.33 2hnt N +ATOM 1371 CA PRO E 120 14.124 -9.454 7.397 1.00 12.96 2hnt C +ATOM 1372 C PRO E 120 13.297 -8.202 7.279 1.00 12.91 2hnt C +ATOM 1373 O PRO E 120 12.045 -8.251 7.483 1.00 13.15 2hnt O +ATOM 1374 CB PRO E 120 14.677 -9.900 6.066 1.00 12.90 2hnt C +ATOM 1375 CG PRO E 120 14.252 -11.339 5.847 1.00 12.94 2hnt C +ATOM 1376 CD PRO E 120 13.450 -11.788 7.028 1.00 13.32 2hnt C +ATOM 1377 N VAL E 121 14.031 -7.160 6.955 1.00 12.16 2hnt N +ATOM 1378 HN VAL E 121 15.040 -7.296 6.889 1.00 0.00 2hnt H +ATOM 1379 CA VAL E 121 13.510 -5.823 6.682 1.00 11.07 2hnt C +ATOM 1380 C VAL E 121 14.114 -5.395 5.350 1.00 10.78 2hnt C +ATOM 1381 O VAL E 121 15.126 -5.968 4.914 1.00 10.00 2hnt O +ATOM 1382 CB VAL E 121 13.910 -4.857 7.802 1.00 11.73 2hnt C +ATOM 1383 CG1 VAL E 121 15.369 -4.412 7.709 1.00 10.70 2hnt C +ATOM 1384 CG2 VAL E 121 13.081 -3.567 7.815 1.00 11.98 2hnt C +ATOM 1385 N CYS E 122 13.474 -4.415 4.760 1.00 11.48 2hnt N +ATOM 1386 HN CYS E 122 12.675 -4.001 5.240 1.00 0.00 2hnt H +ATOM 1387 CA CYS E 122 13.849 -3.884 3.445 1.00 11.94 2hnt C +ATOM 1388 C CYS E 122 14.714 -2.637 3.568 1.00 12.16 2hnt C +ATOM 1389 O CYS E 122 14.624 -1.866 4.509 1.00 11.39 2hnt O +ATOM 1390 CB CYS E 122 12.588 -3.453 2.686 1.00 14.54 2hnt C +ATOM 1391 SG CYS E 122 11.364 -4.827 2.439 1.00 15.86 2hnt S +ATOM 1392 N LEU E 123 15.600 -2.582 2.635 1.00 13.58 2hnt N +ATOM 1393 HN LEU E 123 15.671 -3.394 2.022 1.00 0.00 2hnt H +ATOM 1394 CA LEU E 123 16.524 -1.463 2.363 1.00 15.73 2hnt C +ATOM 1395 C LEU E 123 15.848 -0.805 1.140 1.00 17.42 2hnt C +ATOM 1396 O LEU E 123 15.134 -1.448 0.321 1.00 17.99 2hnt O +ATOM 1397 CB LEU E 123 17.946 -1.989 2.273 1.00 15.41 2hnt C +ATOM 1398 CG LEU E 123 18.738 -2.743 3.338 1.00 13.62 2hnt C +ATOM 1399 CD1 LEU E 123 20.125 -3.051 2.768 1.00 12.69 2hnt C +ATOM 1400 CD2 LEU E 123 18.878 -2.016 4.656 1.00 10.00 2hnt C +ATOM 1401 N PRO E 124 15.934 0.502 1.042 1.00 18.83 2hnt N +ATOM 1402 CA PRO E 124 15.150 1.196 0.011 1.00 19.88 2hnt C +ATOM 1403 C PRO E 124 15.974 1.303 -1.264 1.00 21.07 2hnt C +ATOM 1404 O PRO E 124 17.216 1.208 -1.196 1.00 22.28 2hnt O +ATOM 1405 CB PRO E 124 14.891 2.577 0.597 1.00 19.75 2hnt C +ATOM 1406 CG PRO E 124 15.795 2.721 1.778 1.00 19.60 2hnt C +ATOM 1407 CD PRO E 124 16.551 1.429 1.992 1.00 19.25 2hnt C +ATOM 1408 N ASP E 125 15.282 1.750 -2.274 1.00 21.52 2hnt N +ATOM 1409 HN ASP E 125 14.288 1.931 -2.131 1.00 0.00 2hnt H +ATOM 1410 CA ASP E 125 15.846 2.009 -3.607 1.00 22.76 2hnt C +ATOM 1411 C ASP E 125 15.726 3.525 -3.798 1.00 23.09 2hnt C +ATOM 1412 O ASP E 125 15.128 4.148 -2.901 1.00 23.32 2hnt O +ATOM 1413 CB ASP E 125 15.069 1.163 -4.613 1.00 25.48 2hnt C +ATOM 1414 CG ASP E 125 13.562 1.289 -4.489 1.00 26.89 2hnt C +ATOM 1415 OD1 ASP E 125 12.888 1.004 -3.482 1.00 25.66 2hnt O +ATOM 1416 OD2 ASP E 125 13.034 1.686 -5.562 1.00 29.03 2hnt O +ATOM 1417 N ARG E 126 16.341 4.075 -4.830 1.00 23.37 2hnt N +ATOM 1418 HN ARG E 126 16.885 3.476 -5.452 1.00 0.00 2hnt H +ATOM 1419 CA ARG E 126 16.273 5.514 -5.118 1.00 23.10 2hnt C +ATOM 1420 C ARG E 126 14.818 5.978 -5.160 1.00 23.27 2hnt C +ATOM 1421 O ARG E 126 14.506 6.963 -4.431 1.00 23.53 2hnt O +ATOM 1422 CB ARG E 126 17.106 5.943 -6.315 1.00 21.32 2hnt C +ATOM 1423 CG ARG E 126 17.067 7.446 -6.573 0.01 22.13 2hnt C +ATOM 1424 CD ARG E 126 17.985 7.872 -7.665 0.01 22.27 2hnt C +ATOM 1425 NE ARG E 126 17.902 9.309 -7.897 0.01 22.55 2hnt N +ATOM 1426 HE ARG E 126 17.263 9.850 -7.314 1.00 0.00 2hnt H +ATOM 1427 CZ ARG E 126 18.607 9.962 -8.821 0.01 22.66 2hnt C +ATOM 1428 NH1 ARG E 126 19.468 9.335 -9.617 0.01 22.72 2hnt N +ATOM 1429 1HH1 ARG E 126 20.007 9.835 -10.324 1.00 0.00 2hnt H +ATOM 1430 2HH1 ARG E 126 19.602 8.330 -9.508 1.00 0.00 2hnt H +ATOM 1431 NH2 ARG E 126 18.432 11.276 -8.963 0.01 22.71 2hnt N +ATOM 1432 1HH2 ARG E 126 18.971 11.776 -9.670 1.00 0.00 2hnt H +ATOM 1433 2HH2 ARG E 126 17.772 11.757 -8.352 1.00 0.00 2hnt H +ATOM 1434 N GLU E 127 13.865 5.255 -5.727 1.00 23.20 2hnt N +ATOM 1435 HN GLU E 127 14.088 4.363 -6.169 1.00 0.00 2hnt H +ATOM 1436 CA GLU E 127 12.483 5.752 -5.713 1.00 23.78 2hnt C +ATOM 1437 C GLU E 127 11.791 5.768 -4.363 1.00 23.77 2hnt C +ATOM 1438 O GLU E 127 11.066 6.779 -4.158 1.00 23.91 2hnt O +ATOM 1439 CB GLU E 127 11.578 5.119 -6.747 1.00 28.04 2hnt C +ATOM 1440 CG GLU E 127 12.117 4.704 -8.114 1.00 34.19 2hnt C +ATOM 1441 CD GLU E 127 12.907 5.716 -8.898 1.00 38.26 2hnt C +ATOM 1442 OE1 GLU E 127 12.684 6.925 -8.756 1.00 39.90 2hnt O +ATOM 1443 OE2 GLU E 127 13.791 5.240 -9.679 1.00 40.33 2hnt O +ATOM 1444 N THR E 128 11.920 4.800 -3.471 1.00 23.25 2hnt N +ATOM 1445 HN THR E 128 12.521 4.010 -3.706 1.00 0.00 2hnt H +ATOM 1446 CA THR E 128 11.250 4.791 -2.159 1.00 23.37 2hnt C +ATOM 1447 C THR E 128 11.775 5.846 -1.168 1.00 23.24 2hnt C +ATOM 1448 O THR E 128 11.050 6.334 -0.258 1.00 22.78 2hnt O +ATOM 1449 CB THR E 128 11.278 3.375 -1.430 1.00 23.36 2hnt C +ATOM 1450 OG1 THR E 128 11.071 2.358 -2.475 1.00 24.62 2hnt O +ATOM 1451 HG1 THR E 128 11.088 1.513 -2.040 1.00 0.00 2hnt H +ATOM 1452 CG2 THR E 128 10.292 3.172 -0.287 1.00 20.93 2hnt C +ATOM 1453 N ALA E 129 13.063 6.138 -1.331 1.00 22.85 2hnt N +ATOM 1454 HN ALA E 129 13.586 5.653 -2.060 1.00 0.00 2hnt H +ATOM 1455 CA ALA E 129 13.768 7.137 -0.498 1.00 22.28 2hnt C +ATOM 1456 C ALA E 129 13.379 8.573 -0.877 1.00 21.56 2hnt C +ATOM 1457 O ALA E 129 12.963 9.367 0.008 1.00 21.33 2hnt O +ATOM 1458 CB ALA E 129 15.274 6.936 -0.557 1.00 22.97 2hnt C +ATOM 1459 N ALA E 129A 13.485 8.826 -2.185 1.00 20.43 2hnt N +ATOM 1460 HN ALA E 129A 13.836 8.102 -2.812 1.00 0.00 2hnt H +ATOM 1461 CA ALA E 129A 13.100 10.139 -2.732 1.00 19.20 2hnt C +ATOM 1462 C ALA E 129A 11.679 10.557 -2.354 1.00 18.76 2hnt C +ATOM 1463 O ALA E 129A 11.408 11.692 -1.875 1.00 18.27 2hnt O +ATOM 1464 CB ALA E 129A 13.273 10.094 -4.237 1.00 18.14 2hnt C +ATOM 1465 N SER E 129B 10.784 9.559 -2.429 1.00 18.54 2hnt N +ATOM 1466 HN SER E 129B 11.104 8.619 -2.664 1.00 0.00 2hnt H +ATOM 1467 CA SER E 129B 9.365 9.787 -2.183 1.00 18.10 2hnt C +ATOM 1468 C SER E 129B 8.925 9.798 -0.727 1.00 17.21 2hnt C +ATOM 1469 O SER E 129B 7.869 10.439 -0.484 1.00 16.75 2hnt O +ATOM 1470 CB SER E 129B 8.346 8.910 -2.903 1.00 20.30 2hnt C +ATOM 1471 OG SER E 129B 8.712 7.612 -3.289 1.00 22.88 2hnt O +ATOM 1472 HG SER E 129B 8.077 7.066 -3.737 1.00 0.00 2hnt H +ATOM 1473 N LEU E 129C 9.759 9.109 0.057 1.00 16.52 2hnt N +ATOM 1474 HN LEU E 129C 10.654 8.758 -0.283 1.00 0.00 2hnt H +ATOM 1475 CA LEU E 129C 9.303 8.882 1.462 1.00 15.34 2hnt C +ATOM 1476 C LEU E 129C 9.951 9.820 2.446 1.00 14.77 2hnt C +ATOM 1477 O LEU E 129C 9.330 10.326 3.408 1.00 15.38 2hnt O +ATOM 1478 CB LEU E 129C 9.455 7.360 1.681 1.00 13.10 2hnt C +ATOM 1479 CG LEU E 129C 8.276 6.504 1.198 1.00 11.91 2hnt C +ATOM 1480 CD1 LEU E 129C 8.701 5.071 0.888 1.00 11.01 2hnt C +ATOM 1481 CD2 LEU E 129C 7.150 6.496 2.239 1.00 10.13 2hnt C +ATOM 1482 N LEU E 130 11.239 9.979 2.207 1.00 13.59 2hnt N +ATOM 1483 HN LEU E 130 11.633 9.496 1.399 1.00 0.00 2hnt H +ATOM 1484 CA LEU E 130 12.146 10.799 3.018 1.00 12.08 2hnt C +ATOM 1485 C LEU E 130 11.739 12.260 3.001 1.00 11.19 2hnt C +ATOM 1486 O LEU E 130 12.318 13.019 2.191 1.00 10.00 2hnt O +ATOM 1487 CB LEU E 130 13.547 10.566 2.405 1.00 12.13 2hnt C +ATOM 1488 CG LEU E 130 14.273 9.541 3.305 1.00 12.47 2hnt C +ATOM 1489 CD1 LEU E 130 15.556 9.127 2.599 1.00 11.45 2hnt C +ATOM 1490 CD2 LEU E 130 14.293 10.226 4.684 1.00 10.00 2hnt C +ATOM 1491 N GLN E 131 10.752 12.469 3.900 1.00 11.05 2hnt N +ATOM 1492 HN GLN E 131 10.417 11.749 4.540 1.00 0.00 2hnt H +ATOM 1493 CA GLN E 131 10.211 13.829 3.866 1.00 11.70 2hnt C +ATOM 1494 C GLN E 131 9.537 14.368 5.093 1.00 11.97 2hnt C +ATOM 1495 O GLN E 131 8.833 13.682 5.828 1.00 12.00 2hnt O +ATOM 1496 CB GLN E 131 9.233 13.930 2.697 1.00 14.30 2hnt C +ATOM 1497 CG GLN E 131 10.071 14.175 1.431 1.00 18.33 2hnt C +ATOM 1498 CD GLN E 131 8.999 14.231 0.350 1.00 21.05 2hnt C +ATOM 1499 OE1 GLN E 131 8.658 15.331 -0.059 1.00 22.14 2hnt O +ATOM 1500 NE2 GLN E 131 8.360 13.062 0.298 1.00 22.29 2hnt N +ATOM 1501 1HE2 GLN E 131 8.645 12.144 0.639 1.00 0.00 2hnt H +ATOM 1502 2HE2 GLN E 131 7.642 13.099 -0.426 1.00 0.00 2hnt H +ATOM 1503 N ALA E 132 9.662 15.694 5.058 1.00 12.06 2hnt N +ATOM 1504 HN ALA E 132 10.086 16.135 4.242 1.00 0.00 2hnt H +ATOM 1505 CA ALA E 132 9.205 16.526 6.164 1.00 12.70 2hnt C +ATOM 1506 C ALA E 132 7.784 16.279 6.562 1.00 13.59 2hnt C +ATOM 1507 O ALA E 132 6.898 16.484 5.748 1.00 14.69 2hnt O +ATOM 1508 CB ALA E 132 9.506 17.971 5.827 1.00 13.92 2hnt C +ATOM 1509 N GLY E 133 7.574 15.873 7.781 1.00 14.60 2hnt N +ATOM 1510 HN GLY E 133 8.398 15.714 8.361 1.00 0.00 2hnt H +ATOM 1511 CA GLY E 133 6.276 15.623 8.399 1.00 15.00 2hnt C +ATOM 1512 C GLY E 133 5.883 14.159 8.187 1.00 15.25 2hnt C +ATOM 1513 O GLY E 133 4.916 13.790 8.894 1.00 15.12 2hnt O +ATOM 1514 N TYR E 134 6.638 13.507 7.317 1.00 14.82 2hnt N +ATOM 1515 HN TYR E 134 7.380 14.000 6.820 1.00 0.00 2hnt H +ATOM 1516 CA TYR E 134 6.414 12.078 7.062 1.00 15.43 2hnt C +ATOM 1517 C TYR E 134 6.983 11.242 8.220 1.00 15.65 2hnt C +ATOM 1518 O TYR E 134 8.182 11.208 8.494 1.00 15.27 2hnt O +ATOM 1519 CB TYR E 134 7.111 11.622 5.766 1.00 15.80 2hnt C +ATOM 1520 CG TYR E 134 6.326 12.054 4.545 1.00 16.69 2hnt C +ATOM 1521 CD1 TYR E 134 5.186 12.874 4.558 1.00 16.47 2hnt C +ATOM 1522 CD2 TYR E 134 6.875 11.700 3.319 1.00 17.27 2hnt C +ATOM 1523 CE1 TYR E 134 4.596 13.265 3.367 1.00 16.30 2hnt C +ATOM 1524 CE2 TYR E 134 6.247 12.027 2.126 1.00 17.79 2hnt C +ATOM 1525 CZ TYR E 134 5.112 12.825 2.140 1.00 17.16 2hnt C +ATOM 1526 OH TYR E 134 4.579 13.034 0.882 1.00 16.11 2hnt O +ATOM 1527 HH TYR E 134 3.802 13.580 0.892 1.00 0.00 2hnt H +ATOM 1528 N LYS E 135 6.068 10.571 8.871 1.00 16.30 2hnt N +ATOM 1529 HN LYS E 135 5.111 10.645 8.525 1.00 0.00 2hnt H +ATOM 1530 CA LYS E 135 6.275 9.741 10.024 1.00 17.14 2hnt C +ATOM 1531 C LYS E 135 6.963 8.396 9.757 1.00 18.25 2hnt C +ATOM 1532 O LYS E 135 6.497 7.643 8.917 1.00 18.08 2hnt O +ATOM 1533 CB LYS E 135 5.035 9.369 10.847 1.00 15.26 2hnt C +ATOM 1534 CG LYS E 135 4.358 10.636 11.361 1.00 14.85 2hnt C +ATOM 1535 CD LYS E 135 3.435 10.248 12.504 1.00 13.86 2hnt C +ATOM 1536 CE LYS E 135 2.826 11.563 12.992 1.00 13.28 2hnt C +ATOM 1537 NZ LYS E 135 1.870 11.119 14.025 1.00 14.99 2hnt N +ATOM 1538 HZ1 LYS E 135 1.464 11.996 14.351 1.00 0.00 2hnt H +ATOM 1539 HZ2 LYS E 135 2.275 10.538 14.759 1.00 0.00 2hnt H +ATOM 1540 HZ3 LYS E 135 1.192 10.426 13.709 1.00 0.00 2hnt H +ATOM 1541 N GLY E 136 7.922 8.203 10.676 1.00 18.85 2hnt N +ATOM 1542 HN GLY E 136 8.100 8.982 11.311 1.00 0.00 2hnt H +ATOM 1543 CA GLY E 136 8.736 7.018 10.874 1.00 18.81 2hnt C +ATOM 1544 C GLY E 136 8.392 6.386 12.251 1.00 18.60 2hnt C +ATOM 1545 O GLY E 136 7.898 7.041 13.205 1.00 17.42 2hnt O +ATOM 1546 N ARG E 137 8.652 5.068 12.273 1.00 18.66 2hnt N +ATOM 1547 HN ARG E 137 9.032 4.555 11.478 1.00 0.00 2hnt H +ATOM 1548 CA ARG E 137 8.328 4.439 13.575 1.00 19.85 2hnt C +ATOM 1549 C ARG E 137 9.623 4.015 14.236 1.00 20.26 2hnt C +ATOM 1550 O ARG E 137 10.500 3.519 13.515 1.00 21.18 2hnt O +ATOM 1551 CB ARG E 137 7.238 3.394 13.474 1.00 21.12 2hnt C +ATOM 1552 CG ARG E 137 7.150 2.412 14.645 1.00 22.08 2hnt C +ATOM 1553 CD ARG E 137 5.704 2.158 14.955 1.00 22.01 2hnt C +ATOM 1554 NE ARG E 137 5.171 1.246 13.968 1.00 21.61 2hnt N +ATOM 1555 HE ARG E 137 5.854 0.862 13.315 1.00 0.00 2hnt H +ATOM 1556 CZ ARG E 137 3.929 0.838 13.790 1.00 20.71 2hnt C +ATOM 1557 NH1 ARG E 137 2.909 1.232 14.527 1.00 19.74 2hnt N +ATOM 1558 1HH1 ARG E 137 1.949 0.917 14.389 1.00 0.00 2hnt H +ATOM 1559 2HH1 ARG E 137 3.057 1.946 15.241 1.00 0.00 2hnt H +ATOM 1560 NH2 ARG E 137 3.733 -0.104 12.848 1.00 21.70 2hnt N +ATOM 1561 1HH2 ARG E 137 2.773 -0.419 12.710 1.00 0.00 2hnt H +ATOM 1562 2HH2 ARG E 137 4.522 -0.409 12.278 1.00 0.00 2hnt H +ATOM 1563 N VAL E 138 9.754 4.222 15.518 1.00 20.25 2hnt N +ATOM 1564 HN VAL E 138 8.983 4.657 16.025 1.00 0.00 2hnt H +ATOM 1565 CA VAL E 138 10.984 3.848 16.269 1.00 20.85 2hnt C +ATOM 1566 C VAL E 138 10.672 2.901 17.430 1.00 20.55 2hnt C +ATOM 1567 O VAL E 138 9.706 3.022 18.209 1.00 20.29 2hnt O +ATOM 1568 CB VAL E 138 11.718 5.189 16.542 1.00 21.10 2hnt C +ATOM 1569 CG1 VAL E 138 13.124 5.097 17.110 1.00 20.35 2hnt C +ATOM 1570 CG2 VAL E 138 11.801 5.985 15.234 1.00 20.71 2hnt C +ATOM 1571 N THR E 139 11.527 1.898 17.591 1.00 20.58 2hnt N +ATOM 1572 HN THR E 139 12.333 1.844 16.969 1.00 0.00 2hnt H +ATOM 1573 CA THR E 139 11.369 0.858 18.625 1.00 20.65 2hnt C +ATOM 1574 C THR E 139 12.628 0.482 19.400 1.00 20.68 2hnt C +ATOM 1575 O THR E 139 13.725 0.391 18.837 1.00 20.25 2hnt O +ATOM 1576 CB THR E 139 10.898 -0.509 17.955 1.00 19.22 2hnt C +ATOM 1577 OG1 THR E 139 11.870 -0.664 16.886 1.00 16.99 2hnt O +ATOM 1578 HG1 THR E 139 12.747 -0.680 17.251 1.00 0.00 2hnt H +ATOM 1579 CG2 THR E 139 9.491 -0.483 17.370 1.00 21.76 2hnt C +ATOM 1580 N GLY E 140 12.398 0.120 20.654 1.00 21.32 2hnt N +ATOM 1581 HN GLY E 140 11.452 0.168 21.032 1.00 0.00 2hnt H +ATOM 1582 CA GLY E 140 13.495 -0.347 21.495 1.00 22.49 2hnt C +ATOM 1583 C GLY E 140 13.183 -0.575 22.977 1.00 23.35 2hnt C +ATOM 1584 O GLY E 140 12.093 -0.483 23.594 1.00 23.21 2hnt O +ATOM 1585 N TRP E 141 14.370 -0.820 23.584 1.00 23.72 2hnt N +ATOM 1586 HN TRP E 141 15.227 -0.810 23.031 1.00 0.00 2hnt H +ATOM 1587 CA TRP E 141 14.444 -1.099 25.018 1.00 23.72 2hnt C +ATOM 1588 C TRP E 141 15.236 -0.070 25.808 1.00 24.03 2hnt C +ATOM 1589 O TRP E 141 15.439 -0.479 26.955 1.00 24.00 2hnt O +ATOM 1590 CB TRP E 141 14.994 -2.496 25.296 1.00 21.97 2hnt C +ATOM 1591 CG TRP E 141 14.039 -3.638 25.290 1.00 19.24 2hnt C +ATOM 1592 CD1 TRP E 141 13.187 -4.068 26.272 1.00 19.78 2hnt C +ATOM 1593 CD2 TRP E 141 13.870 -4.540 24.204 1.00 17.82 2hnt C +ATOM 1594 NE1 TRP E 141 12.512 -5.222 25.909 1.00 19.51 2hnt N +ATOM 1595 HE1 TRP E 141 11.859 -5.756 26.482 1.00 0.00 2hnt H +ATOM 1596 CE2 TRP E 141 12.901 -5.502 24.620 1.00 19.28 2hnt C +ATOM 1597 CE3 TRP E 141 14.386 -4.562 22.921 1.00 17.02 2hnt C +ATOM 1598 CZ2 TRP E 141 12.455 -6.524 23.781 1.00 18.15 2hnt C +ATOM 1599 CZ3 TRP E 141 13.893 -5.535 22.056 1.00 17.82 2hnt C +ATOM 1600 CH2 TRP E 141 12.971 -6.496 22.481 1.00 18.16 2hnt C +ATOM 1601 N GLY E 142 15.686 1.026 25.247 1.00 24.72 2hnt N +ATOM 1602 HN GLY E 142 15.485 1.181 24.259 1.00 0.00 2hnt H +ATOM 1603 CA GLY E 142 16.473 2.054 25.974 1.00 24.76 2hnt C +ATOM 1604 C GLY E 142 15.589 2.412 27.198 1.00 25.04 2hnt C +ATOM 1605 O GLY E 142 14.475 1.810 27.234 1.00 25.08 2hnt O +TER 1606 GLY E 142 +ATOM 1606 N PRO F 152 13.165 -1.312 30.009 1.00 43.10 2hnt N +ATOM 1607 HN1 PRO F 152 13.691 -0.609 30.528 1.00 0.00 2hnt H +ATOM 1608 HN2 PRO F 152 13.383 -2.131 30.577 1.00 0.00 2hnt H +ATOM 1609 CA PRO F 152 11.718 -1.019 30.031 1.00 43.17 2hnt C +ATOM 1610 C PRO F 152 11.053 -2.233 30.684 1.00 43.08 2hnt C +ATOM 1611 O PRO F 152 11.622 -2.717 31.685 1.00 43.69 2hnt O +ATOM 1612 CB PRO F 152 11.320 -0.820 28.576 1.00 43.08 2hnt C +ATOM 1613 CG PRO F 152 12.525 -1.075 27.736 1.00 43.24 2hnt C +ATOM 1614 CD PRO F 152 13.681 -1.460 28.653 1.00 43.19 2hnt C +ATOM 1615 N SER F 153 10.005 -2.746 30.087 1.00 42.56 2hnt N +ATOM 1616 HN SER F 153 9.656 -2.244 29.270 1.00 0.00 2hnt H +ATOM 1617 CA SER F 153 9.282 -3.958 30.464 1.00 41.69 2hnt C +ATOM 1618 C SER F 153 8.766 -4.701 29.223 1.00 41.21 2hnt C +ATOM 1619 O SER F 153 8.552 -5.932 29.301 1.00 41.99 2hnt O +ATOM 1620 CB SER F 153 8.144 -3.705 31.434 1.00 42.71 2hnt C +ATOM 1621 OG SER F 153 7.505 -4.924 31.799 1.00 43.78 2hnt O +ATOM 1622 HG SER F 153 6.792 -4.766 32.407 1.00 0.00 2hnt H +ATOM 1623 N VAL F 154 8.535 -4.038 28.092 1.00 39.50 2hnt N +ATOM 1624 HN VAL F 154 8.710 -3.033 28.076 1.00 0.00 2hnt H +ATOM 1625 CA VAL F 154 8.040 -4.680 26.862 1.00 37.38 2hnt C +ATOM 1626 C VAL F 154 8.674 -3.959 25.666 1.00 35.89 2hnt C +ATOM 1627 O VAL F 154 9.014 -2.787 25.958 1.00 35.87 2hnt O +ATOM 1628 CB VAL F 154 6.504 -4.537 26.795 1.00 36.80 2hnt C +ATOM 1629 CG1 VAL F 154 6.002 -5.321 25.591 1.00 37.17 2hnt C +ATOM 1630 CG2 VAL F 154 5.757 -4.885 28.061 1.00 36.25 2hnt C +ATOM 1631 N LEU F 155 8.768 -4.554 24.474 1.00 34.30 2hnt N +ATOM 1632 HN LEU F 155 8.449 -5.511 24.324 1.00 0.00 2hnt H +ATOM 1633 CA LEU F 155 9.361 -3.748 23.382 1.00 33.03 2hnt C +ATOM 1634 C LEU F 155 8.508 -2.471 23.264 1.00 32.48 2hnt C +ATOM 1635 O LEU F 155 7.272 -2.527 23.533 1.00 32.91 2hnt O +ATOM 1636 CB LEU F 155 9.662 -4.424 22.057 1.00 30.79 2hnt C +ATOM 1637 CG LEU F 155 10.402 -3.486 21.096 1.00 30.99 2hnt C +ATOM 1638 CD1 LEU F 155 11.813 -3.166 21.583 1.00 30.25 2hnt C +ATOM 1639 CD2 LEU F 155 10.515 -4.067 19.686 1.00 31.09 2hnt C +ATOM 1640 N GLN F 156 9.184 -1.366 22.928 1.00 30.91 2hnt N +ATOM 1641 HN GLN F 156 10.182 -1.400 22.722 1.00 0.00 2hnt H +ATOM 1642 CA GLN F 156 8.425 -0.081 22.865 1.00 29.05 2hnt C +ATOM 1643 C GLN F 156 8.436 0.502 21.467 1.00 27.94 2hnt C +ATOM 1644 O GLN F 156 9.399 0.379 20.680 1.00 28.23 2hnt O +ATOM 1645 CB GLN F 156 8.904 0.901 23.933 1.00 28.45 2hnt C +ATOM 1646 CG GLN F 156 8.867 0.341 25.350 1.00 26.33 2hnt C +ATOM 1647 CD GLN F 156 7.457 0.384 25.883 1.00 25.85 2hnt C +ATOM 1648 OE1 GLN F 156 7.048 1.491 26.199 1.00 25.55 2hnt O +ATOM 1649 NE2 GLN F 156 6.723 -0.720 25.859 1.00 25.30 2hnt N +ATOM 1650 1HE2 GLN F 156 5.769 -0.691 26.220 1.00 0.00 2hnt H +ATOM 1651 2HE2 GLN F 156 7.064 -1.644 25.595 1.00 0.00 2hnt H +ATOM 1652 N VAL F 157 7.332 1.181 21.168 1.00 26.48 2hnt N +ATOM 1653 HN VAL F 157 6.583 1.316 21.847 1.00 0.00 2hnt H +ATOM 1654 CA VAL F 157 7.250 1.730 19.796 1.00 25.07 2hnt C +ATOM 1655 C VAL F 157 6.881 3.187 19.828 1.00 23.21 2hnt C +ATOM 1656 O VAL F 157 6.052 3.609 20.621 1.00 22.79 2hnt O +ATOM 1657 CB VAL F 157 6.385 0.744 18.982 1.00 27.22 2hnt C +ATOM 1658 CG1 VAL F 157 6.073 1.243 17.564 1.00 27.46 2hnt C +ATOM 1659 CG2 VAL F 157 7.101 -0.604 18.877 1.00 26.99 2hnt C +ATOM 1660 N VAL F 158 7.421 3.916 18.883 1.00 22.39 2hnt N +ATOM 1661 HN VAL F 158 7.988 3.453 18.173 1.00 0.00 2hnt H +ATOM 1662 CA VAL F 158 7.242 5.400 18.801 1.00 21.32 2hnt C +ATOM 1663 C VAL F 158 7.490 5.775 17.343 1.00 20.05 2hnt C +ATOM 1664 O VAL F 158 8.400 5.261 16.678 1.00 19.73 2hnt O +ATOM 1665 CB VAL F 158 8.196 5.938 19.895 1.00 21.82 2hnt C +ATOM 1666 CG1 VAL F 158 9.598 6.320 19.444 1.00 22.42 2hnt C +ATOM 1667 CG2 VAL F 158 7.589 6.923 20.862 1.00 21.84 2hnt C +ATOM 1668 N ASN F 159 6.544 6.502 16.786 1.00 19.25 2hnt N +ATOM 1669 HN ASN F 159 5.787 6.752 17.422 1.00 0.00 2hnt H +ATOM 1670 CA ASN F 159 6.370 7.024 15.415 1.00 17.16 2hnt C +ATOM 1671 C ASN F 159 6.700 8.524 15.408 1.00 14.60 2hnt C +ATOM 1672 O ASN F 159 6.126 9.211 16.267 1.00 13.44 2hnt O +ATOM 1673 CB ASN F 159 4.898 6.929 15.029 1.00 20.44 2hnt C +ATOM 1674 CG ASN F 159 4.291 5.557 14.865 1.00 22.77 2hnt C +ATOM 1675 OD1 ASN F 159 3.247 5.603 14.158 1.00 25.46 2hnt O +ATOM 1676 ND2 ASN F 159 4.858 4.515 15.471 1.00 20.51 2hnt N +ATOM 1677 1HD2 ASN F 159 4.448 3.588 15.360 1.00 0.00 2hnt H +ATOM 1678 2HD2 ASN F 159 5.702 4.478 16.043 1.00 0.00 2hnt H +ATOM 1679 N LEU F 160 7.352 8.974 14.366 1.00 13.31 2hnt N +ATOM 1680 HN LEU F 160 7.549 8.385 13.557 1.00 0.00 2hnt H +ATOM 1681 CA LEU F 160 7.784 10.377 14.431 1.00 12.70 2hnt C +ATOM 1682 C LEU F 160 8.025 10.948 13.047 1.00 11.92 2hnt C +ATOM 1683 O LEU F 160 8.535 10.230 12.194 1.00 11.71 2hnt O +ATOM 1684 CB LEU F 160 9.109 10.366 15.261 1.00 15.87 2hnt C +ATOM 1685 CG LEU F 160 9.304 10.020 16.729 1.00 15.33 2hnt C +ATOM 1686 CD1 LEU F 160 10.777 9.990 17.109 1.00 14.19 2hnt C +ATOM 1687 CD2 LEU F 160 8.599 10.970 17.710 1.00 13.89 2hnt C +ATOM 1688 N PRO F 161 7.856 12.252 12.937 1.00 11.94 2hnt N +ATOM 1689 CA PRO F 161 8.063 13.036 11.737 1.00 12.28 2hnt C +ATOM 1690 C PRO F 161 9.445 13.379 11.209 1.00 12.46 2hnt C +ATOM 1691 O PRO F 161 10.024 14.272 11.860 1.00 12.42 2hnt O +ATOM 1692 CB PRO F 161 7.505 14.434 12.092 1.00 12.25 2hnt C +ATOM 1693 CG PRO F 161 6.950 14.383 13.456 1.00 12.44 2hnt C +ATOM 1694 CD PRO F 161 7.168 12.999 14.017 1.00 12.38 2hnt C +ATOM 1695 N ILE F 162 9.871 12.986 10.030 1.00 12.81 2hnt N +ATOM 1696 HN ILE F 162 9.293 12.398 9.429 1.00 0.00 2hnt H +ATOM 1697 CA ILE F 162 11.229 13.430 9.600 1.00 13.97 2hnt C +ATOM 1698 C ILE F 162 11.151 14.947 9.623 1.00 15.59 2hnt C +ATOM 1699 O ILE F 162 10.119 15.474 9.191 1.00 16.02 2hnt O +ATOM 1700 CB ILE F 162 11.562 12.763 8.246 1.00 12.98 2hnt C +ATOM 1701 CG1 ILE F 162 11.605 11.223 8.405 1.00 12.69 2hnt C +ATOM 1702 CG2 ILE F 162 12.781 13.342 7.500 1.00 12.62 2hnt C +ATOM 1703 CD1 ILE F 162 11.940 10.402 7.125 1.00 10.93 2hnt C +ATOM 1704 N VAL F 163 12.060 15.634 10.281 1.00 17.17 2hnt N +ATOM 1705 HN VAL F 163 12.817 15.108 10.719 1.00 0.00 2hnt H +ATOM 1706 CA VAL F 163 12.077 17.111 10.440 1.00 18.29 2hnt C +ATOM 1707 C VAL F 163 12.962 17.708 9.357 1.00 19.39 2hnt C +ATOM 1708 O VAL F 163 13.734 16.928 8.751 1.00 19.88 2hnt O +ATOM 1709 CB VAL F 163 12.349 17.442 11.905 1.00 18.68 2hnt C +ATOM 1710 CG1 VAL F 163 13.111 18.741 12.112 1.00 19.55 2hnt C +ATOM 1711 CG2 VAL F 163 11.063 17.454 12.735 1.00 18.88 2hnt C +ATOM 1712 N GLU F 164 12.779 18.972 9.004 1.00 20.28 2hnt N +ATOM 1713 HN GLU F 164 12.100 19.534 9.517 1.00 0.00 2hnt H +ATOM 1714 CA GLU F 164 13.528 19.596 7.888 1.00 21.22 2hnt C +ATOM 1715 C GLU F 164 14.977 19.973 8.227 1.00 21.52 2hnt C +ATOM 1716 O GLU F 164 15.253 20.405 9.385 1.00 21.42 2hnt O +ATOM 1717 CB GLU F 164 12.872 20.879 7.380 0.01 21.20 2hnt C +ATOM 1718 CG GLU F 164 13.486 22.212 7.802 0.01 21.36 2hnt C +ATOM 1719 CD GLU F 164 12.843 23.437 7.220 0.01 21.45 2hnt C +ATOM 1720 OE1 GLU F 164 12.571 23.573 6.040 0.01 21.49 2hnt O +ATOM 1721 OE2 GLU F 164 12.607 24.304 8.088 0.01 21.48 2hnt O +ATOM 1722 N ARG F 165 15.816 19.920 7.189 1.00 21.19 2hnt N +ATOM 1723 HN ARG F 165 15.466 19.620 6.279 1.00 0.00 2hnt H +ATOM 1724 CA ARG F 165 17.235 20.285 7.329 1.00 21.39 2hnt C +ATOM 1725 C ARG F 165 17.474 21.468 8.251 1.00 21.72 2hnt C +ATOM 1726 O ARG F 165 17.978 21.269 9.377 1.00 21.43 2hnt O +ATOM 1727 CB ARG F 165 17.869 20.501 5.972 1.00 22.51 2hnt C +ATOM 1728 CG ARG F 165 18.253 19.140 5.396 1.00 26.10 2hnt C +ATOM 1729 CD ARG F 165 19.735 19.012 5.173 1.00 26.73 2hnt C +ATOM 1730 NE ARG F 165 20.009 17.813 4.389 0.01 26.37 2hnt N +ATOM 1731 HE ARG F 165 19.241 17.159 4.237 1.00 0.00 2hnt H +ATOM 1732 CZ ARG F 165 21.192 17.513 3.858 0.01 26.32 2hnt C +ATOM 1733 NH1 ARG F 165 22.234 18.314 4.073 0.01 26.23 2hnt N +ATOM 1734 1HH1 ARG F 165 22.105 19.158 4.631 1.00 0.00 2hnt H +ATOM 1735 2HH1 ARG F 165 23.141 18.084 3.666 1.00 0.00 2hnt H +ATOM 1736 NH2 ARG F 165 21.360 16.411 3.130 0.01 26.27 2hnt N +ATOM 1737 1HH2 ARG F 165 20.562 15.798 2.965 1.00 0.00 2hnt H +ATOM 1738 2HH2 ARG F 165 22.267 16.181 2.723 1.00 0.00 2hnt H +ATOM 1739 N PRO F 166 17.147 22.667 7.764 1.00 22.27 2hnt N +ATOM 1740 CA PRO F 166 17.244 23.906 8.539 1.00 22.09 2hnt C +ATOM 1741 C PRO F 166 16.816 23.785 9.996 1.00 21.91 2hnt C +ATOM 1742 O PRO F 166 17.488 24.229 10.950 1.00 21.81 2hnt O +ATOM 1743 CB PRO F 166 16.327 24.886 7.799 1.00 22.17 2hnt C +ATOM 1744 CG PRO F 166 15.925 24.288 6.506 1.00 22.01 2hnt C +ATOM 1745 CD PRO F 166 16.513 22.894 6.443 1.00 22.34 2hnt C +ATOM 1746 N VAL F 167 15.636 23.191 10.201 1.00 21.60 2hnt N +ATOM 1747 HN VAL F 167 15.055 22.860 9.431 1.00 0.00 2hnt H +ATOM 1748 CA VAL F 167 15.228 23.045 11.604 1.00 21.69 2hnt C +ATOM 1749 C VAL F 167 16.161 22.115 12.383 1.00 21.79 2hnt C +ATOM 1750 O VAL F 167 16.115 22.206 13.613 1.00 22.21 2hnt O +ATOM 1751 CB VAL F 167 13.758 22.655 11.745 1.00 21.60 2hnt C +ATOM 1752 CG1 VAL F 167 13.440 22.525 13.232 1.00 21.89 2hnt C +ATOM 1753 CG2 VAL F 167 12.889 23.667 11.036 1.00 21.70 2hnt C +ATOM 1754 N CYS F 168 16.874 21.236 11.707 1.00 21.22 2hnt N +ATOM 1755 HN CYS F 168 16.791 21.237 10.690 1.00 0.00 2hnt H +ATOM 1756 CA CYS F 168 17.771 20.264 12.313 1.00 20.52 2hnt C +ATOM 1757 C CYS F 168 19.041 21.005 12.766 1.00 20.97 2hnt C +ATOM 1758 O CYS F 168 19.333 21.085 13.981 1.00 20.29 2hnt O +ATOM 1759 CB CYS F 168 18.069 19.104 11.418 1.00 19.56 2hnt C +ATOM 1760 SG CYS F 168 16.943 17.748 11.018 1.00 17.24 2hnt S +ATOM 1761 N LYS F 169 19.702 21.580 11.786 1.00 21.71 2hnt N +ATOM 1762 HN LYS F 169 19.334 21.472 10.841 1.00 0.00 2hnt H +ATOM 1763 CA LYS F 169 20.934 22.368 11.951 1.00 22.67 2hnt C +ATOM 1764 C LYS F 169 20.883 23.386 13.086 1.00 23.83 2hnt C +ATOM 1765 O LYS F 169 21.791 23.510 13.945 1.00 24.63 2hnt O +ATOM 1766 CB LYS F 169 21.250 23.107 10.656 1.00 21.57 2hnt C +ATOM 1767 CG LYS F 169 21.184 22.134 9.465 1.00 22.33 2hnt C +ATOM 1768 CD LYS F 169 22.603 21.801 9.041 1.00 24.25 2hnt C +ATOM 1769 CE LYS F 169 22.775 21.586 7.556 1.00 24.60 2hnt C +ATOM 1770 NZ LYS F 169 24.225 21.496 7.218 1.00 25.60 2hnt N +ATOM 1771 HZ1 LYS F 169 24.341 21.351 6.215 1.00 0.00 2hnt H +ATOM 1772 HZ2 LYS F 169 24.701 20.779 7.766 1.00 0.00 2hnt H +ATOM 1773 HZ3 LYS F 169 24.746 22.308 7.550 1.00 0.00 2hnt H +ATOM 1774 N ASP F 170 19.757 24.039 13.204 1.00 24.37 2hnt N +ATOM 1775 HN ASP F 170 19.031 23.802 12.528 1.00 0.00 2hnt H +ATOM 1776 CA ASP F 170 19.408 25.062 14.179 1.00 25.21 2hnt C +ATOM 1777 C ASP F 170 19.308 24.620 15.645 1.00 25.77 2hnt C +ATOM 1778 O ASP F 170 19.304 25.444 16.586 1.00 25.97 2hnt O +ATOM 1779 CB ASP F 170 18.042 25.528 13.635 1.00 26.12 2hnt C +ATOM 1780 CG ASP F 170 18.008 27.025 13.386 1.00 26.60 2hnt C +ATOM 1781 OD1 ASP F 170 18.892 27.544 12.695 1.00 26.94 2hnt O +ATOM 1782 OD2 ASP F 170 17.016 27.607 13.880 1.00 26.56 2hnt O +ATOM 1783 N SER F 171 19.022 23.351 15.878 1.00 25.73 2hnt N +ATOM 1784 HN SER F 171 18.935 22.766 15.047 1.00 0.00 2hnt H +ATOM 1785 CA SER F 171 18.813 22.665 17.142 1.00 24.91 2hnt C +ATOM 1786 C SER F 171 20.150 22.165 17.695 1.00 24.88 2hnt C +ATOM 1787 O SER F 171 20.078 21.651 18.838 1.00 25.96 2hnt O +ATOM 1788 CB SER F 171 17.896 21.445 17.013 1.00 24.61 2hnt C +ATOM 1789 OG SER F 171 18.471 20.495 16.102 1.00 23.56 2hnt O +ATOM 1790 HG SER F 171 17.902 19.738 16.022 1.00 0.00 2hnt H +ATOM 1791 N THR F 172 21.257 22.306 16.996 1.00 23.77 2hnt N +ATOM 1792 HN THR F 172 21.241 22.764 16.085 1.00 0.00 2hnt H +ATOM 1793 CA THR F 172 22.516 21.792 17.552 1.00 23.26 2hnt C +ATOM 1794 C THR F 172 23.703 22.648 17.134 1.00 23.46 2hnt C +ATOM 1795 O THR F 172 23.661 23.276 16.068 1.00 23.56 2hnt O +ATOM 1796 CB THR F 172 22.729 20.260 17.150 1.00 20.64 2hnt C +ATOM 1797 OG1 THR F 172 22.589 19.552 18.419 1.00 20.18 2hnt O +ATOM 1798 HG1 THR F 172 21.775 19.792 18.845 1.00 0.00 2hnt H +ATOM 1799 CG2 THR F 172 24.033 19.875 16.467 1.00 17.63 2hnt C +ATOM 1800 N ARG F 173 24.736 22.538 17.951 1.00 23.43 2hnt N +ATOM 1801 HN ARG F 173 24.652 21.943 18.775 1.00 0.00 2hnt H +ATOM 1802 CA ARG F 173 25.992 23.240 17.713 1.00 23.82 2hnt C +ATOM 1803 C ARG F 173 26.735 22.413 16.652 1.00 24.52 2hnt C +ATOM 1804 O ARG F 173 27.304 22.959 15.691 1.00 23.91 2hnt O +ATOM 1805 CB ARG F 173 26.812 23.383 18.987 0.01 24.01 2hnt C +ATOM 1806 CG ARG F 173 27.978 24.354 18.950 0.01 24.09 2hnt C +ATOM 1807 CD ARG F 173 29.229 23.734 18.431 0.01 24.18 2hnt C +ATOM 1808 NE ARG F 173 30.314 24.705 18.352 0.01 24.26 2hnt N +ATOM 1809 HE ARG F 173 30.172 25.624 18.771 1.00 0.00 2hnt H +ATOM 1810 CZ ARG F 173 31.483 24.453 17.760 0.01 24.30 2hnt C +ATOM 1811 NH1 ARG F 173 31.747 23.267 17.219 0.01 24.30 2hnt N +ATOM 1812 1HH1 ARG F 173 31.080 22.505 17.341 1.00 0.00 2hnt H +ATOM 1813 2HH1 ARG F 173 32.641 23.074 16.766 1.00 0.00 2hnt H +ATOM 1814 NH2 ARG F 173 32.355 25.448 17.600 0.01 24.34 2hnt N +ATOM 1815 1HH2 ARG F 173 32.153 26.358 18.015 1.00 0.00 2hnt H +ATOM 1816 2HH2 ARG F 173 33.249 25.255 17.147 1.00 0.00 2hnt H +ATOM 1817 N ILE F 174 26.668 21.096 16.904 1.00 25.28 2hnt N +ATOM 1818 HN ILE F 174 26.140 20.789 17.721 1.00 0.00 2hnt H +ATOM 1819 CA ILE F 174 27.307 20.078 16.076 1.00 25.85 2hnt C +ATOM 1820 C ILE F 174 26.915 20.192 14.578 1.00 26.43 2hnt C +ATOM 1821 O ILE F 174 25.771 20.407 14.168 1.00 26.07 2hnt O +ATOM 1822 CB ILE F 174 27.111 18.553 16.422 1.00 24.74 2hnt C +ATOM 1823 CG1 ILE F 174 27.405 18.107 17.865 1.00 23.46 2hnt C +ATOM 1824 CG2 ILE F 174 27.899 17.699 15.375 1.00 23.45 2hnt C +ATOM 1825 CD1 ILE F 174 26.201 18.229 18.840 1.00 22.64 2hnt C +ATOM 1826 N ARG F 175 27.932 19.815 13.827 1.00 27.14 2hnt N +ATOM 1827 HN ARG F 175 28.804 19.566 14.293 1.00 0.00 2hnt H +ATOM 1828 CA ARG F 175 27.886 19.732 12.364 1.00 27.78 2hnt C +ATOM 1829 C ARG F 175 27.024 18.540 11.930 1.00 28.05 2hnt C +ATOM 1830 O ARG F 175 27.289 17.402 12.382 1.00 28.62 2hnt O +ATOM 1831 CB ARG F 175 29.329 19.499 11.881 1.00 28.50 2hnt C +ATOM 1832 CG ARG F 175 29.462 19.377 10.379 1.00 28.24 2hnt C +ATOM 1833 CD ARG F 175 30.823 19.765 9.926 1.00 29.51 2hnt C +ATOM 1834 NE ARG F 175 31.101 19.047 8.691 1.00 32.01 2hnt N +ATOM 1835 HE ARG F 175 30.321 18.573 8.237 1.00 0.00 2hnt H +ATOM 1836 CZ ARG F 175 32.297 18.961 8.107 1.00 33.43 2hnt C +ATOM 1837 NH1 ARG F 175 33.375 19.528 8.642 0.01 33.04 2hnt N +ATOM 1838 1HH1 ARG F 175 33.283 20.039 9.520 1.00 0.00 2hnt H +ATOM 1839 2HH1 ARG F 175 34.290 19.462 8.195 1.00 0.00 2hnt H +ATOM 1840 NH2 ARG F 175 32.417 18.293 6.960 0.01 33.05 2hnt N +ATOM 1841 1HH2 ARG F 175 31.590 17.858 6.550 1.00 0.00 2hnt H +ATOM 1842 2HH2 ARG F 175 33.332 18.227 6.513 1.00 0.00 2hnt H +ATOM 1843 N ILE F 176 25.969 18.852 11.210 1.00 27.49 2hnt N +ATOM 1844 HN ILE F 176 25.818 19.847 11.043 1.00 0.00 2hnt H +ATOM 1845 CA ILE F 176 24.987 17.944 10.621 1.00 26.75 2hnt C +ATOM 1846 C ILE F 176 25.521 17.652 9.200 1.00 26.47 2hnt C +ATOM 1847 O ILE F 176 25.911 18.591 8.467 1.00 26.35 2hnt O +ATOM 1848 CB ILE F 176 23.526 18.511 10.542 1.00 26.11 2hnt C +ATOM 1849 CG1 ILE F 176 22.706 18.282 11.831 1.00 26.77 2hnt C +ATOM 1850 CG2 ILE F 176 22.722 17.896 9.359 1.00 25.57 2hnt C +ATOM 1851 CD1 ILE F 176 23.496 18.156 13.152 1.00 27.12 2hnt C +ATOM 1852 N THR F 177 25.512 16.368 8.882 1.00 25.95 2hnt N +ATOM 1853 HN THR F 177 25.187 15.675 9.556 1.00 0.00 2hnt H +ATOM 1854 CA THR F 177 25.974 15.945 7.551 1.00 25.45 2hnt C +ATOM 1855 C THR F 177 24.790 15.462 6.706 1.00 25.08 2hnt C +ATOM 1856 O THR F 177 23.630 15.333 7.115 1.00 25.09 2hnt O +ATOM 1857 CB THR F 177 27.078 14.825 7.656 1.00 25.64 2hnt C +ATOM 1858 OG1 THR F 177 28.217 15.502 8.280 1.00 27.29 2hnt O +ATOM 1859 HG1 THR F 177 28.882 14.827 8.343 1.00 0.00 2hnt H +ATOM 1860 CG2 THR F 177 27.474 14.157 6.340 0.01 26.00 2hnt C +ATOM 1861 N ASP F 178 25.184 15.093 5.512 1.00 24.34 2hnt N +ATOM 1862 HN ASP F 178 26.182 15.180 5.320 1.00 0.00 2hnt H +ATOM 1863 CA ASP F 178 24.372 14.579 4.438 1.00 23.76 2hnt C +ATOM 1864 C ASP F 178 23.882 13.179 4.749 1.00 23.04 2hnt C +ATOM 1865 O ASP F 178 22.809 12.769 4.238 1.00 24.12 2hnt O +ATOM 1866 CB ASP F 178 25.180 14.707 3.131 1.00 25.99 2hnt C +ATOM 1867 CG ASP F 178 24.542 15.857 2.316 1.00 26.83 2hnt C +ATOM 1868 OD1 ASP F 178 23.670 16.531 2.912 1.00 25.93 2hnt O +ATOM 1869 OD2 ASP F 178 24.942 15.960 1.131 1.00 26.75 2hnt O +ATOM 1870 N ASN F 179 24.654 12.483 5.545 1.00 20.92 2hnt N +ATOM 1871 HN ASN F 179 25.506 12.925 5.889 1.00 0.00 2hnt H +ATOM 1872 CA ASN F 179 24.374 11.117 5.971 1.00 18.94 2hnt C +ATOM 1873 C ASN F 179 23.419 11.077 7.157 1.00 18.26 2hnt C +ATOM 1874 O ASN F 179 23.119 9.929 7.545 1.00 17.68 2hnt O +ATOM 1875 CB ASN F 179 25.703 10.466 6.349 1.00 18.27 2hnt C +ATOM 1876 CG ASN F 179 26.629 10.573 5.144 1.00 17.91 2hnt C +ATOM 1877 OD1 ASN F 179 26.180 10.195 4.057 1.00 17.00 2hnt O +ATOM 1878 ND2 ASN F 179 27.837 11.068 5.411 1.00 17.98 2hnt N +ATOM 1879 1HD2 ASN F 179 28.208 11.380 6.309 1.00 0.00 2hnt H +ATOM 1880 2HD2 ASN F 179 28.457 11.140 4.604 1.00 0.00 2hnt H +ATOM 1881 N MET F 180 23.018 12.229 7.719 1.00 17.59 2hnt N +ATOM 1882 HN MET F 180 23.328 13.141 7.383 1.00 0.00 2hnt H +ATOM 1883 CA MET F 180 22.087 12.073 8.868 1.00 16.94 2hnt C +ATOM 1884 C MET F 180 20.798 12.846 8.684 1.00 16.02 2hnt C +ATOM 1885 O MET F 180 20.812 13.606 7.711 1.00 15.50 2hnt O +ATOM 1886 CB MET F 180 22.832 12.303 10.146 1.00 18.98 2hnt C +ATOM 1887 CG MET F 180 23.232 13.719 10.400 1.00 19.98 2hnt C +ATOM 1888 SD MET F 180 24.767 13.576 11.405 1.00 23.36 2hnt S +ATOM 1889 CE MET F 180 25.996 13.641 10.068 1.00 19.97 2hnt C +ATOM 1890 N PHE F 181 19.778 12.533 9.472 1.00 15.74 2hnt N +ATOM 1891 HN PHE F 181 19.933 11.764 10.123 1.00 0.00 2hnt H +ATOM 1892 CA PHE F 181 18.463 13.157 9.518 1.00 15.49 2hnt C +ATOM 1893 C PHE F 181 17.831 13.217 10.909 1.00 16.06 2hnt C +ATOM 1894 O PHE F 181 17.858 12.213 11.655 1.00 17.26 2hnt O +ATOM 1895 CB PHE F 181 17.442 12.567 8.576 1.00 15.03 2hnt C +ATOM 1896 CG PHE F 181 17.001 11.165 8.639 1.00 14.58 2hnt C +ATOM 1897 CD1 PHE F 181 16.023 10.755 9.535 1.00 14.37 2hnt C +ATOM 1898 CD2 PHE F 181 17.541 10.231 7.747 1.00 15.19 2hnt C +ATOM 1899 CE1 PHE F 181 15.597 9.415 9.549 1.00 14.77 2hnt C +ATOM 1900 CE2 PHE F 181 17.090 8.908 7.699 1.00 14.91 2hnt C +ATOM 1901 CZ PHE F 181 16.138 8.488 8.658 1.00 15.06 2hnt C +ATOM 1902 N CYS F 182 17.172 14.314 11.272 1.00 15.53 2hnt N +ATOM 1903 HN CYS F 182 17.138 15.099 10.621 1.00 0.00 2hnt H +ATOM 1904 CA CYS F 182 16.489 14.447 12.572 1.00 14.82 2hnt C +ATOM 1905 C CYS F 182 15.030 14.039 12.385 1.00 14.70 2hnt C +ATOM 1906 O CYS F 182 14.575 14.013 11.232 1.00 14.83 2hnt O +ATOM 1907 CB CYS F 182 16.641 15.758 13.280 1.00 16.15 2hnt C +ATOM 1908 SG CYS F 182 16.009 17.387 12.845 1.00 16.24 2hnt S +ATOM 1909 N ALA F 183 14.328 13.711 13.454 1.00 14.47 2hnt N +ATOM 1910 HN ALA F 183 14.796 13.711 14.360 1.00 0.00 2hnt H +ATOM 1911 CA ALA F 183 12.918 13.349 13.404 1.00 14.49 2hnt C +ATOM 1912 C ALA F 183 12.510 13.639 14.855 1.00 15.37 2hnt C +ATOM 1913 O ALA F 183 13.378 13.576 15.696 1.00 14.77 2hnt O +ATOM 1914 CB ALA F 183 12.487 11.951 13.003 1.00 13.58 2hnt C +ATOM 1915 N GLY F 184 11.291 14.071 14.988 1.00 17.32 2hnt N +ATOM 1916 HN GLY F 184 10.787 14.188 14.109 1.00 0.00 2hnt H +ATOM 1917 CA GLY F 184 10.528 14.413 16.164 1.00 18.95 2hnt C +ATOM 1918 C GLY F 184 9.552 15.569 15.885 1.00 20.44 2hnt C +ATOM 1919 O GLY F 184 9.627 16.245 14.829 1.00 20.88 2hnt O +ATOM 1920 N TYR F 184A 8.674 15.735 16.859 1.00 21.48 2hnt N +ATOM 1921 HN TYR F 184A 8.711 15.055 17.618 1.00 0.00 2hnt H +ATOM 1922 CA TYR F 184A 7.663 16.771 16.976 1.00 23.16 2hnt C +ATOM 1923 C TYR F 184A 8.353 18.080 17.397 1.00 24.40 2hnt C +ATOM 1924 O TYR F 184A 9.270 17.978 18.229 1.00 25.18 2hnt O +ATOM 1925 CB TYR F 184A 6.584 16.462 18.055 1.00 22.87 2hnt C +ATOM 1926 CG TYR F 184A 5.788 15.222 17.696 1.00 25.17 2hnt C +ATOM 1927 CD1 TYR F 184A 4.840 15.210 16.654 1.00 25.91 2hnt C +ATOM 1928 CD2 TYR F 184A 6.019 14.010 18.362 1.00 24.47 2hnt C +ATOM 1929 CE1 TYR F 184A 4.082 14.087 16.336 1.00 24.12 2hnt C +ATOM 1930 CE2 TYR F 184A 5.273 12.883 18.064 1.00 24.77 2hnt C +ATOM 1931 CZ TYR F 184A 4.300 12.912 17.050 1.00 24.18 2hnt C +ATOM 1932 OH TYR F 184A 3.654 11.741 16.713 1.00 21.96 2hnt O +ATOM 1933 HH TYR F 184A 3.803 10.939 17.200 1.00 0.00 2hnt H +ATOM 1934 N LYS F 185 8.008 19.183 16.780 1.00 25.21 2hnt N +ATOM 1935 HN LYS F 185 7.344 19.112 16.009 1.00 0.00 2hnt H +ATOM 1936 CA LYS F 185 8.521 20.523 17.133 1.00 25.83 2hnt C +ATOM 1937 C LYS F 185 7.803 20.805 18.447 1.00 27.80 2hnt C +ATOM 1938 O LYS F 185 6.846 20.074 18.815 1.00 27.51 2hnt O +ATOM 1939 CB LYS F 185 8.205 21.483 16.012 1.00 22.64 2hnt C +ATOM 1940 CG LYS F 185 8.980 21.154 14.734 1.00 21.23 2hnt C +ATOM 1941 CD LYS F 185 8.582 21.997 13.537 1.00 20.83 2hnt C +ATOM 1942 CE LYS F 185 9.568 21.929 12.407 1.00 21.52 2hnt C +ATOM 1943 NZ LYS F 185 9.187 21.132 11.208 1.00 22.05 2hnt N +ATOM 1944 HZ1 LYS F 185 9.857 21.086 10.440 1.00 0.00 2hnt H +ATOM 1945 HZ2 LYS F 185 8.290 21.464 10.853 1.00 0.00 2hnt H +ATOM 1946 HZ3 LYS F 185 8.940 20.186 11.497 1.00 0.00 2hnt H +ATOM 1947 N PRO F 186 8.349 21.740 19.222 1.00 29.76 2hnt N +ATOM 1948 CA PRO F 186 7.752 21.997 20.559 1.00 31.16 2hnt C +ATOM 1949 C PRO F 186 6.285 22.401 20.430 1.00 32.80 2hnt C +ATOM 1950 O PRO F 186 5.504 22.011 21.339 1.00 33.60 2hnt O +ATOM 1951 CB PRO F 186 8.747 22.880 21.294 1.00 30.34 2hnt C +ATOM 1952 CG PRO F 186 9.863 23.202 20.340 1.00 29.79 2hnt C +ATOM 1953 CD PRO F 186 9.563 22.535 18.992 1.00 29.66 2hnt C +ATOM 1954 N ASP F 186A 5.829 22.922 19.315 0.01 33.95 2hnt N +ATOM 1955 HN ASP F 186A 6.483 23.051 18.543 1.00 0.00 2hnt H +ATOM 1956 CA ASP F 186A 4.432 23.331 19.112 0.01 35.19 2hnt C +ATOM 1957 C ASP F 186A 3.445 22.215 18.784 0.01 36.27 2hnt C +ATOM 1958 O ASP F 186A 2.265 22.261 19.186 0.01 36.29 2hnt O +ATOM 1959 CB ASP F 186A 4.378 24.482 18.098 0.01 34.93 2hnt C +ATOM 1960 CG ASP F 186A 3.160 24.409 17.195 0.01 34.80 2hnt C +ATOM 1961 OD1 ASP F 186A 2.054 24.243 17.751 0.01 34.72 2hnt O +ATOM 1962 OD2 ASP F 186A 3.288 24.489 15.963 0.01 34.72 2hnt O +ATOM 1963 N GLU F 186B 3.817 21.288 17.949 1.00 37.43 2hnt N +ATOM 1964 HN GLU F 186B 4.763 21.422 17.592 1.00 0.00 2hnt H +ATOM 1965 CA GLU F 186B 3.173 20.115 17.425 1.00 38.80 2hnt C +ATOM 1966 C GLU F 186B 2.481 19.295 18.518 1.00 39.82 2hnt C +ATOM 1967 O GLU F 186B 1.876 18.249 18.203 1.00 40.25 2hnt O +ATOM 1968 CB GLU F 186B 4.030 19.042 16.731 1.00 39.17 2hnt C +ATOM 1969 CG GLU F 186B 4.728 19.366 15.440 1.00 41.27 2hnt C +ATOM 1970 CD GLU F 186B 5.156 18.322 14.468 1.00 43.37 2hnt C +ATOM 1971 OE1 GLU F 186B 4.392 17.874 13.602 1.00 44.46 2hnt O +ATOM 1972 OE2 GLU F 186B 6.404 18.095 14.490 1.00 43.98 2hnt O +ATOM 1973 N GLY F 186C 2.570 19.757 19.745 1.00 40.45 2hnt N +ATOM 1974 HN GLY F 186C 3.090 20.613 19.938 1.00 0.00 2hnt H +ATOM 1975 CA GLY F 186C 1.912 19.025 20.833 1.00 41.39 2hnt C +ATOM 1976 C GLY F 186C 2.538 17.678 21.191 1.00 41.93 2hnt C +ATOM 1977 O GLY F 186C 3.081 17.595 22.330 1.00 42.42 2hnt O +ATOM 1978 N LYS F 186D 2.380 16.685 20.332 1.00 41.58 2hnt N +ATOM 1979 HN LYS F 186D 1.873 16.867 19.466 1.00 0.00 2hnt H +ATOM 1980 CA LYS F 186D 2.900 15.334 20.566 1.00 41.41 2hnt C +ATOM 1981 C LYS F 186D 4.371 15.260 21.005 1.00 41.25 2hnt C +ATOM 1982 O LYS F 186D 5.268 16.009 20.555 1.00 41.08 2hnt O +ATOM 1983 CB LYS F 186D 2.567 14.403 19.406 1.00 41.09 2hnt C +ATOM 1984 CG LYS F 186D 1.589 13.272 19.745 1.00 39.97 2hnt C +ATOM 1985 CD LYS F 186D 1.268 12.366 18.577 0.01 40.17 2hnt C +ATOM 1986 CE LYS F 186D -0.087 12.653 17.964 0.01 40.05 2hnt C +ATOM 1987 NZ LYS F 186D -0.261 11.867 16.714 0.01 40.03 2hnt N +ATOM 1988 HZ1 LYS F 186D -1.173 12.060 16.301 1.00 0.00 2hnt H +ATOM 1989 HZ2 LYS F 186D -0.116 10.869 16.868 1.00 0.00 2hnt H +ATOM 1990 HZ3 LYS F 186D 0.499 12.029 16.053 1.00 0.00 2hnt H +ATOM 1991 N ARG F 187 4.562 14.338 21.942 1.00 40.82 2hnt N +ATOM 1992 HN ARG F 187 3.735 13.793 22.184 1.00 0.00 2hnt H +ATOM 1993 CA ARG F 187 5.773 13.983 22.680 1.00 40.79 2hnt C +ATOM 1994 C ARG F 187 6.426 12.657 22.285 1.00 40.50 2hnt C +ATOM 1995 O ARG F 187 5.857 11.902 21.464 1.00 41.15 2hnt O +ATOM 1996 CB ARG F 187 5.362 13.850 24.166 1.00 41.01 2hnt C +ATOM 1997 CG ARG F 187 5.331 15.107 25.009 0.01 41.70 2hnt C +ATOM 1998 CD ARG F 187 6.360 15.042 26.085 0.01 42.31 2hnt C +ATOM 1999 NE ARG F 187 7.642 15.608 25.692 1.00 43.16 2hnt N +ATOM 2000 HE ARG F 187 8.393 14.994 25.377 1.00 0.00 2hnt H +ATOM 2001 CZ ARG F 187 7.841 16.941 25.742 1.00 43.54 2hnt C +ATOM 2002 NH1 ARG F 187 6.810 17.700 26.148 1.00 43.71 2hnt N +ATOM 2003 1HH1 ARG F 187 6.961 18.708 26.186 1.00 0.00 2hnt H +ATOM 2004 2HH1 ARG F 187 5.911 17.261 26.345 1.00 0.00 2hnt H +ATOM 2005 NH2 ARG F 187 9.017 17.515 25.485 1.00 42.12 2hnt N +ATOM 2006 1HH2 ARG F 187 9.168 18.523 25.523 1.00 0.00 2hnt H +ATOM 2007 2HH2 ARG F 187 9.800 16.939 25.177 1.00 0.00 2hnt H +ATOM 2008 N GLY F 188 7.626 12.372 22.780 1.00 39.59 2hnt N +ATOM 2009 HN GLY F 188 8.071 13.080 23.364 1.00 0.00 2hnt H +ATOM 2010 CA GLY F 188 8.360 11.132 22.559 1.00 38.43 2hnt C +ATOM 2011 C GLY F 188 9.714 11.108 21.892 1.00 37.22 2hnt C +ATOM 2012 O GLY F 188 9.906 11.865 20.923 1.00 36.84 2hnt O +ATOM 2013 N ASP F 189 10.539 10.089 22.188 1.00 36.44 2hnt N +ATOM 2014 HN ASP F 189 10.245 9.367 22.846 1.00 0.00 2hnt H +ATOM 2015 CA ASP F 189 11.880 10.018 21.553 1.00 35.69 2hnt C +ATOM 2016 C ASP F 189 12.663 8.759 21.925 1.00 34.83 2hnt C +ATOM 2017 O ASP F 189 12.165 7.889 22.651 1.00 34.76 2hnt O +ATOM 2018 CB ASP F 189 12.643 11.249 22.100 1.00 37.18 2hnt C +ATOM 2019 CG ASP F 189 13.931 11.502 21.326 1.00 38.00 2hnt C +ATOM 2020 OD1 ASP F 189 14.043 11.054 20.123 1.00 38.97 2hnt O +ATOM 2021 OD2 ASP F 189 14.899 12.153 21.873 1.00 38.40 2hnt O +ATOM 2022 N ALA F 190 13.879 8.738 21.388 1.00 34.06 2hnt N +ATOM 2023 HN ALA F 190 14.145 9.504 20.769 1.00 0.00 2hnt H +ATOM 2024 CA ALA F 190 14.862 7.675 21.635 1.00 34.07 2hnt C +ATOM 2025 C ALA F 190 15.758 8.103 22.803 1.00 34.69 2hnt C +ATOM 2026 O ALA F 190 15.895 9.299 23.095 1.00 34.92 2hnt O +ATOM 2027 CB ALA F 190 15.719 7.433 20.388 1.00 33.09 2hnt C +ATOM 2028 N CYS F 191 16.332 7.103 23.421 1.00 34.92 2hnt N +ATOM 2029 HN CYS F 191 16.170 6.164 23.058 1.00 0.00 2hnt H +ATOM 2030 CA CYS F 191 17.198 7.241 24.607 1.00 34.57 2hnt C +ATOM 2031 C CYS F 191 18.415 6.326 24.410 1.00 33.83 2hnt C +ATOM 2032 O CYS F 191 18.702 5.879 23.299 1.00 33.51 2hnt O +ATOM 2033 CB CYS F 191 16.401 6.915 25.869 1.00 36.62 2hnt C +ATOM 2034 SG CYS F 191 16.258 8.357 27.051 1.00 39.61 2hnt S +ATOM 2035 N GLU F 192 19.177 6.116 25.465 1.00 33.53 2hnt N +ATOM 2036 HN GLU F 192 18.938 6.571 26.346 1.00 0.00 2hnt H +ATOM 2037 CA GLU F 192 20.371 5.238 25.408 1.00 32.79 2hnt C +ATOM 2038 C GLU F 192 19.976 3.741 25.419 1.00 32.33 2hnt C +ATOM 2039 O GLU F 192 19.053 3.319 26.134 1.00 32.33 2hnt O +ATOM 2040 CB GLU F 192 21.276 5.509 26.609 0.01 32.45 2hnt C +ATOM 2041 CG GLU F 192 22.451 4.534 26.709 0.01 32.09 2hnt C +ATOM 2042 CD GLU F 192 22.357 3.620 27.929 0.01 31.87 2hnt C +ATOM 2043 OE1 GLU F 192 21.420 3.802 28.792 0.01 31.78 2hnt O +ATOM 2044 OE2 GLU F 192 23.214 2.670 28.092 0.01 31.73 2hnt O +ATOM 2045 N GLY F 193 20.702 2.970 24.613 1.00 31.63 2hnt N +ATOM 2046 HN GLY F 193 21.428 3.410 24.048 1.00 0.00 2hnt H +ATOM 2047 CA GLY F 193 20.510 1.504 24.493 1.00 31.08 2hnt C +ATOM 2048 C GLY F 193 19.378 1.180 23.518 1.00 30.50 2hnt C +ATOM 2049 O GLY F 193 18.908 0.045 23.414 1.00 30.94 2hnt O +ATOM 2050 N ASP F 194 18.943 2.227 22.869 1.00 29.73 2hnt N +ATOM 2051 HN ASP F 194 19.370 3.101 23.177 1.00 0.00 2hnt H +ATOM 2052 CA ASP F 194 17.972 2.403 21.794 1.00 28.30 2hnt C +ATOM 2053 C ASP F 194 18.861 2.554 20.525 1.00 26.76 2hnt C +ATOM 2054 O ASP F 194 18.462 2.233 19.401 1.00 26.88 2hnt O +ATOM 2055 CB ASP F 194 16.992 3.564 21.955 1.00 27.70 2hnt C +ATOM 2056 CG ASP F 194 15.721 3.262 22.711 1.00 27.82 2hnt C +ATOM 2057 OD1 ASP F 194 15.524 2.050 22.931 1.00 27.93 2hnt O +ATOM 2058 OD2 ASP F 194 14.849 4.080 23.051 1.00 28.13 2hnt O +ATOM 2059 N SER F 195 20.081 3.012 20.800 1.00 24.82 2hnt N +ATOM 2060 HN SER F 195 20.347 3.227 21.761 1.00 0.00 2hnt H +ATOM 2061 CA SER F 195 21.030 3.202 19.714 1.00 22.79 2hnt C +ATOM 2062 C SER F 195 21.019 1.931 18.871 1.00 21.39 2hnt C +ATOM 2063 O SER F 195 20.964 0.796 19.325 1.00 20.92 2hnt O +ATOM 2064 CB SER F 195 22.430 3.549 20.138 1.00 22.64 2hnt C +ATOM 2065 OG SER F 195 22.657 4.916 20.362 1.00 23.11 2hnt O +ATOM 2066 HG SER F 195 23.542 5.135 20.630 1.00 0.00 2hnt H +ATOM 2067 N GLY F 196 21.223 2.205 17.606 1.00 20.74 2hnt N +ATOM 2068 HN GLY F 196 21.279 3.184 17.324 1.00 0.00 2hnt H +ATOM 2069 CA GLY F 196 21.374 1.172 16.578 1.00 19.96 2hnt C +ATOM 2070 C GLY F 196 20.019 0.717 16.048 1.00 18.75 2hnt C +ATOM 2071 O GLY F 196 20.057 0.161 14.963 1.00 18.14 2hnt O +ATOM 2072 N GLY F 197 19.049 0.849 16.914 1.00 18.57 2hnt N +ATOM 2073 HN GLY F 197 19.287 1.186 17.847 1.00 0.00 2hnt H +ATOM 2074 CA GLY F 197 17.654 0.548 16.639 1.00 19.07 2hnt C +ATOM 2075 C GLY F 197 17.337 1.039 15.216 1.00 20.19 2hnt C +ATOM 2076 O GLY F 197 18.031 1.927 14.648 1.00 20.45 2hnt O +ATOM 2077 N PRO F 198 16.279 0.421 14.645 1.00 20.35 2hnt N +ATOM 2078 CA PRO F 198 15.885 0.779 13.281 1.00 20.01 2hnt C +ATOM 2079 C PRO F 198 14.953 2.012 13.249 1.00 19.68 2hnt C +ATOM 2080 O PRO F 198 14.177 2.334 14.181 1.00 19.31 2hnt O +ATOM 2081 CB PRO F 198 15.077 -0.463 12.821 1.00 19.68 2hnt C +ATOM 2082 CG PRO F 198 14.815 -1.346 13.992 1.00 19.32 2hnt C +ATOM 2083 CD PRO F 198 15.520 -0.734 15.167 1.00 19.78 2hnt C +ATOM 2084 N PHE F 199 14.987 2.613 12.052 1.00 19.00 2hnt N +ATOM 2085 HN PHE F 199 15.694 2.307 11.384 1.00 0.00 2hnt H +ATOM 2086 CA PHE F 199 14.065 3.691 11.639 1.00 17.38 2hnt C +ATOM 2087 C PHE F 199 13.389 3.101 10.373 1.00 15.96 2hnt C +ATOM 2088 O PHE F 199 14.085 2.944 9.341 1.00 15.00 2hnt O +ATOM 2089 CB PHE F 199 14.695 5.035 11.305 1.00 19.22 2hnt C +ATOM 2090 CG PHE F 199 13.677 6.118 11.114 1.00 21.72 2hnt C +ATOM 2091 CD1 PHE F 199 13.046 6.700 12.222 1.00 22.92 2hnt C +ATOM 2092 CD2 PHE F 199 13.225 6.444 9.830 1.00 22.82 2hnt C +ATOM 2093 CE1 PHE F 199 12.059 7.671 12.003 1.00 24.04 2hnt C +ATOM 2094 CE2 PHE F 199 12.251 7.425 9.599 1.00 22.55 2hnt C +ATOM 2095 CZ PHE F 199 11.661 8.040 10.708 1.00 23.36 2hnt C +ATOM 2096 N VAL F 200 12.106 2.795 10.541 1.00 14.90 2hnt N +ATOM 2097 HN VAL F 200 11.640 2.964 11.432 1.00 0.00 2hnt H +ATOM 2098 CA VAL F 200 11.371 2.202 9.400 1.00 14.47 2hnt C +ATOM 2099 C VAL F 200 10.097 2.947 8.988 1.00 14.32 2hnt C +ATOM 2100 O VAL F 200 9.386 3.551 9.807 1.00 14.07 2hnt O +ATOM 2101 CB VAL F 200 11.147 0.688 9.623 1.00 12.46 2hnt C +ATOM 2102 CG1 VAL F 200 12.398 -0.165 9.460 1.00 12.12 2hnt C +ATOM 2103 CG2 VAL F 200 10.539 0.433 10.993 1.00 11.55 2hnt C +ATOM 2104 N MET F 201 9.833 2.836 7.695 1.00 14.11 2hnt N +ATOM 2105 HN MET F 201 10.483 2.314 7.108 1.00 0.00 2hnt H +ATOM 2106 CA MET F 201 8.648 3.430 7.070 1.00 14.84 2hnt C +ATOM 2107 C MET F 201 8.019 2.324 6.185 1.00 14.75 2hnt C +ATOM 2108 O MET F 201 8.719 1.555 5.517 1.00 14.67 2hnt O +ATOM 2109 CB MET F 201 8.901 4.676 6.232 1.00 14.71 2hnt C +ATOM 2110 CG MET F 201 10.293 5.220 6.426 1.00 16.39 2hnt C +ATOM 2111 SD MET F 201 10.293 7.048 6.152 1.00 15.69 2hnt S +ATOM 2112 CE MET F 201 8.917 7.411 7.290 1.00 15.54 2hnt C +ATOM 2113 N LYS F 202 6.707 2.309 6.249 1.00 14.58 2hnt N +ATOM 2114 HN LYS F 202 6.286 2.995 6.875 1.00 0.00 2hnt H +ATOM 2115 CA LYS F 202 5.776 1.440 5.543 1.00 14.31 2hnt C +ATOM 2116 C LYS F 202 5.365 2.096 4.219 1.00 14.64 2hnt C +ATOM 2117 O LYS F 202 4.742 3.166 4.310 1.00 15.05 2hnt O +ATOM 2118 CB LYS F 202 4.474 1.169 6.308 1.00 10.61 2hnt C +ATOM 2119 CG LYS F 202 3.702 0.110 5.470 1.00 10.00 2hnt C +ATOM 2120 CD LYS F 202 2.484 -0.321 6.270 1.00 10.23 2hnt C +ATOM 2121 CE LYS F 202 1.751 -1.411 5.506 1.00 11.34 2hnt C +ATOM 2122 NZ LYS F 202 2.196 -2.650 6.206 1.00 14.94 2hnt N +ATOM 2123 HZ1 LYS F 202 1.704 -3.382 5.693 1.00 0.00 2hnt H +ATOM 2124 HZ2 LYS F 202 2.039 -2.653 7.214 1.00 0.00 2hnt H +ATOM 2125 HZ3 LYS F 202 3.207 -2.771 6.262 1.00 0.00 2hnt H +ATOM 2126 N SER F 203 5.639 1.462 3.112 1.00 14.84 2hnt N +ATOM 2127 HN SER F 203 6.079 0.546 3.198 1.00 0.00 2hnt H +ATOM 2128 CA SER F 203 5.374 1.944 1.769 1.00 15.63 2hnt C +ATOM 2129 C SER F 203 3.937 1.712 1.283 1.00 16.77 2hnt C +ATOM 2130 O SER F 203 3.240 0.704 1.511 1.00 16.80 2hnt O +ATOM 2131 CB SER F 203 6.348 1.357 0.738 1.00 15.08 2hnt C +ATOM 2132 OG SER F 203 5.732 1.645 -0.504 1.00 13.56 2hnt O +ATOM 2133 HG SER F 203 6.335 1.282 -1.142 1.00 0.00 2hnt H +ATOM 2134 N PRO F 204 3.462 2.751 0.587 1.00 17.39 2hnt N +ATOM 2135 CA PRO F 204 2.074 2.812 0.133 1.00 17.62 2hnt C +ATOM 2136 C PRO F 204 1.950 2.035 -1.184 1.00 17.54 2hnt C +ATOM 2137 O PRO F 204 0.891 1.436 -1.468 1.00 17.27 2hnt O +ATOM 2138 CB PRO F 204 1.777 4.299 0.026 1.00 17.68 2hnt C +ATOM 2139 CG PRO F 204 3.010 5.055 0.270 1.00 17.99 2hnt C +ATOM 2140 CD PRO F 204 4.121 4.041 0.448 1.00 17.85 2hnt C +ATOM 2141 N PHE F 204A 3.095 2.093 -1.838 1.00 17.51 2hnt N +ATOM 2142 HN PHE F 204A 3.851 2.634 -1.418 1.00 0.00 2hnt H +ATOM 2143 CA PHE F 204A 3.362 1.437 -3.124 1.00 17.70 2hnt C +ATOM 2144 C PHE F 204A 3.125 -0.072 -2.974 1.00 17.68 2hnt C +ATOM 2145 O PHE F 204A 2.156 -0.623 -3.517 1.00 17.05 2hnt O +ATOM 2146 CB PHE F 204A 4.697 1.868 -3.714 1.00 18.64 2hnt C +ATOM 2147 CG PHE F 204A 4.861 3.375 -3.911 1.00 21.03 2hnt C +ATOM 2148 CD1 PHE F 204A 4.206 4.019 -4.966 1.00 21.38 2hnt C +ATOM 2149 CD2 PHE F 204A 5.681 4.106 -3.044 1.00 22.39 2hnt C +ATOM 2150 CE1 PHE F 204A 4.375 5.395 -5.157 1.00 22.84 2hnt C +ATOM 2151 CE2 PHE F 204A 5.851 5.481 -3.234 1.00 23.18 2hnt C +ATOM 2152 CZ PHE F 204A 5.199 6.126 -4.292 1.00 23.76 2hnt C +ATOM 2153 N ASN F 204B 4.009 -0.717 -2.269 1.00 18.27 2hnt N +ATOM 2154 HN ASN F 204B 4.873 -0.242 -2.008 1.00 0.00 2hnt H +ATOM 2155 CA ASN F 204B 3.804 -2.106 -1.837 1.00 18.43 2hnt C +ATOM 2156 C ASN F 204B 3.418 -1.908 -0.385 1.00 19.12 2hnt C +ATOM 2157 O ASN F 204B 3.144 -0.787 0.048 1.00 19.75 2hnt O +ATOM 2158 CB ASN F 204B 5.042 -2.973 -2.096 1.00 17.40 2hnt C +ATOM 2159 CG ASN F 204B 6.362 -2.295 -1.761 1.00 17.85 2hnt C +ATOM 2160 OD1 ASN F 204B 7.356 -2.529 -2.450 1.00 16.00 2hnt O +ATOM 2161 ND2 ASN F 204B 6.431 -1.475 -0.733 1.00 18.95 2hnt N +ATOM 2162 1HD2 ASN F 204B 7.316 -1.020 -0.508 1.00 0.00 2hnt H +ATOM 2163 2HD2 ASN F 204B 5.608 -1.281 -0.163 1.00 0.00 2hnt H +ATOM 2164 N ASN F 205 3.320 -2.907 0.437 1.00 19.31 2hnt N +ATOM 2165 HN ASN F 205 3.484 -3.869 0.141 1.00 0.00 2hnt H +ATOM 2166 CA ASN F 205 2.959 -2.567 1.818 1.00 19.84 2hnt C +ATOM 2167 C ASN F 205 4.051 -2.997 2.793 1.00 19.74 2hnt C +ATOM 2168 O ASN F 205 3.811 -3.089 4.008 1.00 19.50 2hnt O +ATOM 2169 CB ASN F 205 1.578 -3.102 2.141 1.00 22.87 2hnt C +ATOM 2170 CG ASN F 205 0.540 -1.990 1.975 1.00 25.80 2hnt C +ATOM 2171 OD1 ASN F 205 -0.652 -2.223 2.152 1.00 26.51 2hnt O +ATOM 2172 ND2 ASN F 205 0.946 -0.774 1.641 1.00 26.08 2hnt N +ATOM 2173 1HD2 ASN F 205 0.254 -0.033 1.530 1.00 0.00 2hnt H +ATOM 2174 2HD2 ASN F 205 1.937 -0.580 1.494 1.00 0.00 2hnt H +ATOM 2175 N ARG F 206 5.215 -3.206 2.200 1.00 19.41 2hnt N +ATOM 2176 HN ARG F 206 5.261 -3.094 1.187 1.00 0.00 2hnt H +ATOM 2177 CA ARG F 206 6.447 -3.589 2.906 1.00 18.73 2hnt C +ATOM 2178 C ARG F 206 7.107 -2.343 3.508 1.00 18.83 2hnt C +ATOM 2179 O ARG F 206 7.132 -1.275 2.880 1.00 18.59 2hnt O +ATOM 2180 CB ARG F 206 7.432 -4.213 1.921 1.00 18.77 2hnt C +ATOM 2181 CG ARG F 206 6.816 -4.449 0.544 1.00 21.18 2hnt C +ATOM 2182 CD ARG F 206 7.691 -5.315 -0.357 1.00 24.17 2hnt C +ATOM 2183 NE ARG F 206 7.944 -6.642 0.212 1.00 28.51 2hnt N +ATOM 2184 HE ARG F 206 7.700 -6.796 1.190 1.00 0.00 2hnt H +ATOM 2185 CZ ARG F 206 8.474 -7.663 -0.468 1.00 29.84 2hnt C +ATOM 2186 NH1 ARG F 206 8.810 -7.535 -1.761 1.00 30.28 2hnt N +ATOM 2187 1HH1 ARG F 206 9.215 -8.314 -2.280 1.00 0.00 2hnt H +ATOM 2188 2HH1 ARG F 206 8.625 -6.620 -2.172 1.00 0.00 2hnt H +ATOM 2189 NH2 ARG F 206 8.716 -8.863 0.071 1.00 30.88 2hnt N +ATOM 2190 1HH2 ARG F 206 9.121 -9.642 -0.448 1.00 0.00 2hnt H +ATOM 2191 2HH2 ARG F 206 8.461 -8.960 1.054 1.00 0.00 2hnt H +ATOM 2192 N TRP F 207 7.669 -2.654 4.671 1.00 18.62 2hnt N +ATOM 2193 HN TRP F 207 7.574 -3.611 5.011 1.00 0.00 2hnt H +ATOM 2194 CA TRP F 207 8.418 -1.698 5.492 1.00 17.53 2hnt C +ATOM 2195 C TRP F 207 9.843 -1.585 4.928 1.00 17.51 2hnt C +ATOM 2196 O TRP F 207 10.354 -2.559 4.328 1.00 17.85 2hnt O +ATOM 2197 CB TRP F 207 8.513 -2.262 6.905 1.00 15.89 2hnt C +ATOM 2198 CG TRP F 207 7.161 -2.387 7.503 1.00 14.58 2hnt C +ATOM 2199 CD1 TRP F 207 6.242 -3.354 7.284 1.00 14.35 2hnt C +ATOM 2200 CD2 TRP F 207 6.525 -1.378 8.305 1.00 14.38 2hnt C +ATOM 2201 NE1 TRP F 207 5.093 -3.037 7.989 1.00 15.41 2hnt N +ATOM 2202 HE1 TRP F 207 4.248 -3.607 8.014 1.00 0.00 2hnt H +ATOM 2203 CE2 TRP F 207 5.254 -1.858 8.642 1.00 13.29 2hnt C +ATOM 2204 CE3 TRP F 207 6.979 -0.190 8.872 1.00 15.27 2hnt C +ATOM 2205 CZ2 TRP F 207 4.380 -1.156 9.438 1.00 13.29 2hnt C +ATOM 2206 CZ3 TRP F 207 6.124 0.487 9.716 1.00 14.67 2hnt C +ATOM 2207 CH2 TRP F 207 4.842 0.015 9.985 1.00 12.84 2hnt C +ATOM 2208 N TYR F 208 10.376 -0.401 5.140 1.00 16.88 2hnt N +ATOM 2209 HN TYR F 208 9.827 0.332 5.589 1.00 0.00 2hnt H +ATOM 2210 CA TYR F 208 11.762 -0.133 4.731 1.00 16.83 2hnt C +ATOM 2211 C TYR F 208 12.485 0.490 5.913 1.00 17.72 2hnt C +ATOM 2212 O TYR F 208 11.903 1.064 6.873 1.00 18.22 2hnt O +ATOM 2213 CB TYR F 208 11.662 0.650 3.472 1.00 17.21 2hnt C +ATOM 2214 CG TYR F 208 11.253 -0.054 2.207 1.00 19.39 2hnt C +ATOM 2215 CD1 TYR F 208 12.286 -0.543 1.383 1.00 19.93 2hnt C +ATOM 2216 CD2 TYR F 208 9.963 -0.096 1.696 1.00 19.55 2hnt C +ATOM 2217 CE1 TYR F 208 12.074 -0.942 0.072 1.00 20.09 2hnt C +ATOM 2218 CE2 TYR F 208 9.697 -0.638 0.430 1.00 19.87 2hnt C +ATOM 2219 CZ TYR F 208 10.745 -1.025 -0.393 1.00 19.71 2hnt C +ATOM 2220 OH TYR F 208 10.547 -1.534 -1.642 1.00 18.18 2hnt O +ATOM 2221 HH TYR F 208 11.265 -1.799 -2.205 1.00 0.00 2hnt H +ATOM 2222 N GLN F 209 13.764 0.147 6.020 1.00 17.96 2hnt N +ATOM 2223 HN GLN F 209 14.179 -0.496 5.346 1.00 0.00 2hnt H +ATOM 2224 CA GLN F 209 14.582 0.698 7.116 1.00 17.52 2hnt C +ATOM 2225 C GLN F 209 15.082 2.033 6.544 1.00 17.53 2hnt C +ATOM 2226 O GLN F 209 15.874 1.963 5.592 1.00 16.96 2hnt O +ATOM 2227 CB GLN F 209 15.766 -0.108 7.601 1.00 15.92 2hnt C +ATOM 2228 CG GLN F 209 16.362 0.726 8.718 1.00 14.07 2hnt C +ATOM 2229 CD GLN F 209 17.126 -0.124 9.702 1.00 12.99 2hnt C +ATOM 2230 OE1 GLN F 209 17.962 -0.897 9.260 1.00 13.01 2hnt O +ATOM 2231 NE2 GLN F 209 16.786 0.061 10.967 1.00 11.87 2hnt N +ATOM 2232 1HE2 GLN F 209 16.088 0.707 11.336 1.00 0.00 2hnt H +ATOM 2233 2HE2 GLN F 209 17.303 -0.514 11.633 1.00 0.00 2hnt H +ATOM 2234 N MET F 210 14.474 3.052 7.144 1.00 17.93 2hnt N +ATOM 2235 HN MET F 210 13.826 2.873 7.911 1.00 0.00 2hnt H +ATOM 2236 CA MET F 210 14.731 4.458 6.706 1.00 17.37 2hnt C +ATOM 2237 C MET F 210 16.003 5.015 7.314 1.00 16.36 2hnt C +ATOM 2238 O MET F 210 16.781 5.608 6.547 1.00 15.84 2hnt O +ATOM 2239 CB MET F 210 13.488 5.324 6.807 1.00 17.28 2hnt C +ATOM 2240 CG MET F 210 13.296 5.915 5.432 1.00 19.89 2hnt C +ATOM 2241 SD MET F 210 13.232 4.501 4.212 1.00 19.44 2hnt S +ATOM 2242 CE MET F 210 11.933 3.682 5.198 1.00 20.39 2hnt C +ATOM 2243 N GLY F 211 16.240 4.701 8.593 1.00 15.87 2hnt N +ATOM 2244 HN GLY F 211 15.541 4.222 9.161 1.00 0.00 2hnt H +ATOM 2245 CA GLY F 211 17.571 5.082 9.154 1.00 15.14 2hnt C +ATOM 2246 C GLY F 211 17.948 4.193 10.340 1.00 14.08 2hnt C +ATOM 2247 O GLY F 211 17.112 3.375 10.748 1.00 12.86 2hnt O +ATOM 2248 N ILE F 212 19.028 4.629 10.994 1.00 14.61 2hnt N +ATOM 2249 HN ILE F 212 19.530 5.429 10.608 1.00 0.00 2hnt H +ATOM 2250 CA ILE F 212 19.542 4.025 12.243 1.00 15.24 2hnt C +ATOM 2251 C ILE F 212 19.577 5.106 13.344 1.00 15.25 2hnt C +ATOM 2252 O ILE F 212 20.066 6.205 13.033 1.00 15.74 2hnt O +ATOM 2253 CB ILE F 212 20.879 3.195 12.154 1.00 15.59 2hnt C +ATOM 2254 CG1 ILE F 212 20.874 2.179 10.968 1.00 14.05 2hnt C +ATOM 2255 CG2 ILE F 212 21.183 2.407 13.489 1.00 14.55 2hnt C +ATOM 2256 CD1 ILE F 212 22.195 2.131 10.161 1.00 12.41 2hnt C +ATOM 2257 N VAL F 213 19.045 4.801 14.516 1.00 14.73 2hnt N +ATOM 2258 HN VAL F 213 18.644 3.872 14.643 1.00 0.00 2hnt H +ATOM 2259 CA VAL F 213 19.006 5.737 15.637 1.00 15.28 2hnt C +ATOM 2260 C VAL F 213 20.466 6.115 15.886 1.00 17.13 2hnt C +ATOM 2261 O VAL F 213 21.072 5.222 16.481 1.00 17.07 2hnt O +ATOM 2262 CB VAL F 213 18.427 5.083 16.897 1.00 13.13 2hnt C +ATOM 2263 CG1 VAL F 213 18.310 6.056 18.058 1.00 11.48 2hnt C +ATOM 2264 CG2 VAL F 213 17.084 4.405 16.624 1.00 13.37 2hnt C +ATOM 2265 N SER F 214 20.942 7.280 15.435 1.00 18.71 2hnt N +ATOM 2266 HN SER F 214 20.318 7.949 14.984 1.00 0.00 2hnt H +ATOM 2267 CA SER F 214 22.353 7.589 15.591 1.00 19.16 2hnt C +ATOM 2268 C SER F 214 22.784 8.426 16.757 1.00 20.01 2hnt C +ATOM 2269 O SER F 214 23.785 7.967 17.339 1.00 20.06 2hnt O +ATOM 2270 CB SER F 214 23.066 8.010 14.331 1.00 19.63 2hnt C +ATOM 2271 OG SER F 214 24.430 8.170 14.726 1.00 20.28 2hnt O +ATOM 2272 HG SER F 214 24.879 8.435 13.932 1.00 0.00 2hnt H +ATOM 2273 N TRP F 215 22.235 9.548 17.137 1.00 21.41 2hnt N +ATOM 2274 HN TRP F 215 21.457 9.919 16.592 1.00 0.00 2hnt H +ATOM 2275 CA TRP F 215 22.690 10.305 18.321 1.00 22.09 2hnt C +ATOM 2276 C TRP F 215 21.625 11.311 18.719 1.00 23.62 2hnt C +ATOM 2277 O TRP F 215 20.670 11.507 17.960 1.00 23.92 2hnt O +ATOM 2278 CB TRP F 215 24.028 10.971 18.133 1.00 20.08 2hnt C +ATOM 2279 CG TRP F 215 24.247 12.032 17.128 1.00 18.90 2hnt C +ATOM 2280 CD1 TRP F 215 25.049 11.992 16.008 1.00 18.13 2hnt C +ATOM 2281 CD2 TRP F 215 23.888 13.423 17.282 1.00 18.35 2hnt C +ATOM 2282 NE1 TRP F 215 25.114 13.202 15.372 1.00 17.59 2hnt N +ATOM 2283 HE1 TRP F 215 25.596 13.400 14.495 1.00 0.00 2hnt H +ATOM 2284 CE2 TRP F 215 24.400 14.109 16.144 1.00 18.12 2hnt C +ATOM 2285 CE3 TRP F 215 23.184 14.102 18.280 1.00 16.86 2hnt C +ATOM 2286 CZ2 TRP F 215 24.201 15.476 15.968 1.00 16.24 2hnt C +ATOM 2287 CZ3 TRP F 215 22.958 15.447 18.103 1.00 17.08 2hnt C +ATOM 2288 CH2 TRP F 215 23.462 16.096 16.968 1.00 16.86 2hnt C +ATOM 2289 N GLY F 216 21.831 11.962 19.834 1.00 25.41 2hnt N +ATOM 2290 HN GLY F 216 22.660 11.723 20.379 1.00 0.00 2hnt H +ATOM 2291 CA GLY F 216 20.956 13.006 20.350 1.00 27.67 2hnt C +ATOM 2292 C GLY F 216 21.697 14.081 21.170 1.00 29.62 2hnt C +ATOM 2293 O GLY F 216 22.797 14.593 20.912 1.00 29.35 2hnt O +ATOM 2294 N GLU F 217 20.955 14.433 22.216 1.00 30.82 2hnt N +ATOM 2295 HN GLU F 217 20.062 13.946 22.291 1.00 0.00 2hnt H +ATOM 2296 CA GLU F 217 21.214 15.403 23.271 1.00 31.43 2hnt C +ATOM 2297 C GLU F 217 20.115 15.265 24.329 1.00 31.68 2hnt C +ATOM 2298 O GLU F 217 19.223 16.119 24.361 1.00 31.77 2hnt O +ATOM 2299 CB GLU F 217 21.151 16.846 22.762 1.00 31.26 2hnt C +ATOM 2300 CG GLU F 217 22.357 17.296 21.948 1.00 32.61 2hnt C +ATOM 2301 CD GLU F 217 22.024 18.282 20.868 1.00 33.61 2hnt C +ATOM 2302 OE1 GLU F 217 21.310 17.715 19.995 1.00 35.32 2hnt O +ATOM 2303 OE2 GLU F 217 22.418 19.430 20.914 1.00 33.06 2hnt O +ATOM 2304 N GLY F 219 20.135 14.198 25.101 1.00 32.07 2hnt N +ATOM 2305 HN GLY F 219 20.882 13.509 25.015 1.00 0.00 2hnt H +ATOM 2306 CA GLY F 219 19.058 14.019 26.091 1.00 32.93 2hnt C +ATOM 2307 C GLY F 219 17.961 13.167 25.464 1.00 34.03 2hnt C +ATOM 2308 O GLY F 219 18.198 12.353 24.559 1.00 34.48 2hnt O +ATOM 2309 N CYS F 220 16.756 13.331 25.957 1.00 34.93 2hnt N +ATOM 2310 HN CYS F 220 16.592 14.034 26.678 1.00 0.00 2hnt H +ATOM 2311 CA CYS F 220 15.682 12.533 25.489 1.00 35.69 2hnt C +ATOM 2312 C CYS F 220 14.324 13.384 25.912 1.00 36.21 2hnt C +ATOM 2313 O CYS F 220 14.179 13.787 27.075 1.00 36.75 2hnt O +ATOM 2314 CB CYS F 220 15.489 11.222 26.254 0.01 37.63 2hnt C +ATOM 2315 SG CYS F 220 16.862 9.993 25.983 1.00 39.42 2hnt S +ATOM 2316 N ASP F 221 13.413 13.537 24.980 1.00 36.17 2hnt N +ATOM 2317 HN ASP F 221 13.635 13.120 24.076 1.00 0.00 2hnt H +ATOM 2318 CA ASP F 221 12.141 14.213 25.055 1.00 35.66 2hnt C +ATOM 2319 C ASP F 221 12.245 15.723 25.265 1.00 35.16 2hnt C +ATOM 2320 O ASP F 221 11.222 16.367 25.548 1.00 35.85 2hnt O +ATOM 2321 CB ASP F 221 11.175 13.582 26.064 1.00 36.59 2hnt C +ATOM 2322 CG ASP F 221 9.796 13.501 25.368 1.00 37.85 2hnt C +ATOM 2323 OD1 ASP F 221 9.782 13.624 24.122 1.00 36.97 2hnt O +ATOM 2324 OD2 ASP F 221 8.810 13.221 26.094 1.00 37.66 2hnt O +ATOM 2325 N ARG F 221A 13.399 16.292 25.006 1.00 34.06 2hnt N +ATOM 2326 HN ARG F 221A 14.155 15.699 24.662 1.00 0.00 2hnt H +ATOM 2327 CA ARG F 221A 13.676 17.722 25.177 1.00 32.51 2hnt C +ATOM 2328 C ARG F 221A 13.069 18.591 24.069 1.00 31.34 2hnt C +ATOM 2329 O ARG F 221A 13.449 18.513 22.872 1.00 30.77 2hnt O +ATOM 2330 CB ARG F 221A 15.203 17.945 25.301 1.00 30.76 2hnt C +ATOM 2331 CG ARG F 221A 16.011 16.757 25.836 0.01 30.90 2hnt C +ATOM 2332 CD ARG F 221A 17.262 17.289 26.459 0.01 30.64 2hnt C +ATOM 2333 NE ARG F 221A 18.106 16.250 27.027 0.01 30.49 2hnt N +ATOM 2334 HE ARG F 221A 18.180 15.354 26.544 1.00 0.00 2hnt H +ATOM 2335 CZ ARG F 221A 18.788 16.433 28.163 0.01 30.38 2hnt C +ATOM 2336 NH1 ARG F 221A 18.715 17.583 28.826 0.01 30.32 2hnt N +ATOM 2337 1HH1 ARG F 221A 19.235 17.723 29.692 1.00 0.00 2hnt H +ATOM 2338 2HH1 ARG F 221A 18.122 18.333 28.470 1.00 0.00 2hnt H +ATOM 2339 NH2 ARG F 221A 19.561 15.455 28.628 0.01 30.33 2hnt N +ATOM 2340 1HH2 ARG F 221A 20.081 15.595 29.494 1.00 0.00 2hnt H +ATOM 2341 2HH2 ARG F 221A 19.617 14.573 28.119 1.00 0.00 2hnt H +ATOM 2342 N ASP F 222 12.205 19.510 24.516 1.00 30.41 2hnt N +ATOM 2343 HN ASP F 222 11.967 19.525 25.508 1.00 0.00 2hnt H +ATOM 2344 CA ASP F 222 11.584 20.507 23.611 1.00 29.34 2hnt C +ATOM 2345 C ASP F 222 12.649 21.200 22.761 1.00 28.55 2hnt C +ATOM 2346 O ASP F 222 13.599 21.728 23.388 1.00 29.30 2hnt O +ATOM 2347 CB ASP F 222 10.917 21.596 24.449 1.00 28.90 2hnt C +ATOM 2348 CG ASP F 222 9.722 21.076 25.202 1.00 30.26 2hnt C +ATOM 2349 OD1 ASP F 222 8.811 20.591 24.499 1.00 31.25 2hnt O +ATOM 2350 OD2 ASP F 222 9.671 21.141 26.438 1.00 31.91 2hnt O +ATOM 2351 N GLY F 223 12.593 21.227 21.450 1.00 27.01 2hnt N +ATOM 2352 HN GLY F 223 11.865 20.734 20.933 1.00 0.00 2hnt H +ATOM 2353 CA GLY F 223 13.634 22.004 20.768 1.00 25.61 2hnt C +ATOM 2354 C GLY F 223 14.846 21.266 20.272 1.00 24.74 2hnt C +ATOM 2355 O GLY F 223 15.633 21.941 19.569 1.00 24.37 2hnt O +ATOM 2356 N LYS F 224 14.946 19.996 20.611 1.00 24.19 2hnt N +ATOM 2357 HN LYS F 224 14.247 19.604 21.242 1.00 0.00 2hnt H +ATOM 2358 CA LYS F 224 16.028 19.111 20.118 1.00 23.65 2hnt C +ATOM 2359 C LYS F 224 15.501 17.919 19.301 1.00 22.87 2hnt C +ATOM 2360 O LYS F 224 14.572 17.247 19.773 1.00 22.40 2hnt O +ATOM 2361 CB LYS F 224 16.795 18.598 21.325 1.00 24.89 2hnt C +ATOM 2362 CG LYS F 224 18.107 19.252 21.687 1.00 25.88 2hnt C +ATOM 2363 CD LYS F 224 17.965 20.606 22.358 1.00 28.07 2hnt C +ATOM 2364 CE LYS F 224 19.335 21.297 22.426 1.00 28.36 2hnt C +ATOM 2365 NZ LYS F 224 19.992 21.106 21.104 1.00 27.70 2hnt N +ATOM 2366 HZ1 LYS F 224 20.902 21.565 21.149 1.00 0.00 2hnt H +ATOM 2367 HZ2 LYS F 224 19.420 21.429 20.324 1.00 0.00 2hnt H +ATOM 2368 HZ3 LYS F 224 20.052 20.126 20.826 1.00 0.00 2hnt H +ATOM 2369 N TYR F 225 16.067 17.580 18.161 1.00 22.63 2hnt N +ATOM 2370 HN TYR F 225 16.849 18.148 17.835 1.00 0.00 2hnt H +ATOM 2371 CA TYR F 225 15.655 16.441 17.320 1.00 23.13 2hnt C +ATOM 2372 C TYR F 225 16.682 15.310 17.489 1.00 23.07 2hnt C +ATOM 2373 O TYR F 225 17.737 15.509 18.104 1.00 22.78 2hnt O +ATOM 2374 CB TYR F 225 15.314 16.724 15.812 1.00 23.58 2hnt C +ATOM 2375 CG TYR F 225 14.402 17.954 15.772 1.00 24.09 2hnt C +ATOM 2376 CD1 TYR F 225 13.078 17.798 16.203 1.00 23.96 2hnt C +ATOM 2377 CD2 TYR F 225 14.937 19.259 15.740 1.00 23.31 2hnt C +ATOM 2378 CE1 TYR F 225 12.274 18.904 16.482 1.00 24.79 2hnt C +ATOM 2379 CE2 TYR F 225 14.135 20.366 15.982 1.00 23.70 2hnt C +ATOM 2380 CZ TYR F 225 12.789 20.201 16.341 1.00 24.43 2hnt C +ATOM 2381 OH TYR F 225 11.921 21.238 16.579 1.00 22.11 2hnt O +ATOM 2382 HH TYR F 225 12.270 22.116 16.483 1.00 0.00 2hnt H +ATOM 2383 N GLY F 226 16.326 14.111 17.004 1.00 22.48 2hnt N +ATOM 2384 HN GLY F 226 15.427 14.008 16.533 1.00 0.00 2hnt H +ATOM 2385 CA GLY F 226 17.214 12.936 17.140 1.00 20.49 2hnt C +ATOM 2386 C GLY F 226 17.821 12.646 15.771 1.00 19.12 2hnt C +ATOM 2387 O GLY F 226 17.021 12.587 14.821 1.00 19.01 2hnt O +ATOM 2388 N PHE F 227 19.130 12.462 15.802 1.00 17.89 2hnt N +ATOM 2389 HN PHE F 227 19.606 12.521 16.702 1.00 0.00 2hnt H +ATOM 2390 CA PHE F 227 19.938 12.176 14.599 1.00 16.80 2hnt C +ATOM 2391 C PHE F 227 19.960 10.690 14.263 1.00 15.95 2hnt C +ATOM 2392 O PHE F 227 19.970 9.872 15.214 1.00 14.96 2hnt O +ATOM 2393 CB PHE F 227 21.289 12.898 14.646 1.00 17.11 2hnt C +ATOM 2394 CG PHE F 227 21.060 14.365 14.338 1.00 15.43 2hnt C +ATOM 2395 CD1 PHE F 227 20.274 15.116 15.241 1.00 15.08 2hnt C +ATOM 2396 CD2 PHE F 227 21.407 14.868 13.086 1.00 13.85 2hnt C +ATOM 2397 CE1 PHE F 227 19.904 16.420 14.894 1.00 14.02 2hnt C +ATOM 2398 CE2 PHE F 227 21.039 16.175 12.744 1.00 12.61 2hnt C +ATOM 2399 CZ PHE F 227 20.256 16.919 13.634 1.00 12.80 2hnt C +ATOM 2400 N TYR F 228 19.802 10.469 12.940 1.00 15.39 2hnt N +ATOM 2401 HN TYR F 228 19.805 11.281 12.322 1.00 0.00 2hnt H +ATOM 2402 CA TYR F 228 19.625 9.143 12.322 1.00 14.52 2hnt C +ATOM 2403 C TYR F 228 20.526 8.765 11.150 1.00 15.28 2hnt C +ATOM 2404 O TYR F 228 20.688 9.644 10.273 1.00 15.46 2hnt O +ATOM 2405 CB TYR F 228 18.166 9.074 11.832 1.00 10.00 2hnt C +ATOM 2406 CG TYR F 228 17.188 9.125 12.954 1.00 10.00 2hnt C +ATOM 2407 CD1 TYR F 228 16.704 10.295 13.507 1.00 10.00 2hnt C +ATOM 2408 CD2 TYR F 228 16.811 7.910 13.522 1.00 10.00 2hnt C +ATOM 2409 CE1 TYR F 228 15.852 10.240 14.626 1.00 10.00 2hnt C +ATOM 2410 CE2 TYR F 228 15.961 7.797 14.631 1.00 10.00 2hnt C +ATOM 2411 CZ TYR F 228 15.530 9.001 15.178 1.00 10.00 2hnt C +ATOM 2412 OH TYR F 228 14.682 8.882 16.242 1.00 10.86 2hnt O +ATOM 2413 HH TYR F 228 14.388 9.704 16.616 1.00 0.00 2hnt H +ATOM 2414 N THR F 229 21.143 7.564 11.135 1.00 15.52 2hnt N +ATOM 2415 HN THR F 229 20.995 6.883 11.879 1.00 0.00 2hnt H +ATOM 2416 CA THR F 229 22.037 7.277 10.004 1.00 16.62 2hnt C +ATOM 2417 C THR F 229 21.128 7.155 8.783 1.00 18.22 2hnt C +ATOM 2418 O THR F 229 20.051 6.565 8.899 1.00 19.41 2hnt O +ATOM 2419 CB THR F 229 23.028 6.061 10.061 1.00 15.75 2hnt C +ATOM 2420 OG1 THR F 229 23.731 6.102 11.341 1.00 16.26 2hnt O +ATOM 2421 HG1 THR F 229 24.331 5.366 11.375 1.00 0.00 2hnt H +ATOM 2422 CG2 THR F 229 24.034 6.003 8.921 1.00 12.54 2hnt C +ATOM 2423 N HIS F 230 21.472 7.816 7.723 1.00 19.23 2hnt N +ATOM 2424 HN HIS F 230 22.326 8.368 7.806 1.00 0.00 2hnt H +ATOM 2425 CA HIS F 230 20.807 7.879 6.429 1.00 19.65 2hnt C +ATOM 2426 C HIS F 230 21.242 6.628 5.659 1.00 19.76 2hnt C +ATOM 2427 O HIS F 230 22.284 6.619 4.996 1.00 19.73 2hnt O +ATOM 2428 CB HIS F 230 21.239 9.118 5.603 1.00 21.43 2hnt C +ATOM 2429 CG HIS F 230 20.213 9.413 4.557 1.00 23.59 2hnt C +ATOM 2430 ND1 HIS F 230 20.364 9.212 3.216 1.00 24.30 2hnt N +ATOM 2431 HD1 HIS F 230 21.183 8.802 2.767 1.00 0.00 2hnt H +ATOM 2432 CD2 HIS F 230 18.935 9.843 4.737 1.00 24.47 2hnt C +ATOM 2433 CE1 HIS F 230 19.271 9.637 2.588 1.00 25.17 2hnt C +ATOM 2434 NE2 HIS F 230 18.391 10.036 3.494 1.00 25.70 2hnt N +ATOM 2435 HE2 HIS F 230 17.467 10.421 3.300 1.00 0.00 2hnt H +ATOM 2436 N VAL F 231 20.425 5.613 5.815 1.00 20.15 2hnt N +ATOM 2437 HN VAL F 231 19.586 5.774 6.372 1.00 0.00 2hnt H +ATOM 2438 CA VAL F 231 20.610 4.263 5.259 1.00 20.21 2hnt C +ATOM 2439 C VAL F 231 20.785 4.255 3.761 1.00 20.77 2hnt C +ATOM 2440 O VAL F 231 21.820 3.799 3.275 1.00 20.65 2hnt O +ATOM 2441 CB VAL F 231 19.482 3.398 5.842 1.00 19.45 2hnt C +ATOM 2442 CG1 VAL F 231 19.515 1.981 5.297 1.00 20.53 2hnt C +ATOM 2443 CG2 VAL F 231 19.532 3.453 7.362 1.00 18.31 2hnt C +ATOM 2444 N PHE F 232 19.844 4.874 3.070 1.00 21.74 2hnt N +ATOM 2445 HN PHE F 232 19.068 5.283 3.590 1.00 0.00 2hnt H +ATOM 2446 CA PHE F 232 19.834 5.015 1.616 1.00 22.02 2hnt C +ATOM 2447 C PHE F 232 21.200 5.461 1.132 1.00 22.53 2hnt C +ATOM 2448 O PHE F 232 21.790 4.903 0.193 1.00 22.41 2hnt O +ATOM 2449 CB PHE F 232 18.664 5.838 1.046 1.00 22.69 2hnt C +ATOM 2450 CG PHE F 232 18.733 5.660 -0.461 1.00 23.98 2hnt C +ATOM 2451 CD1 PHE F 232 18.384 4.421 -1.006 1.00 23.65 2hnt C +ATOM 2452 CD2 PHE F 232 19.461 6.572 -1.236 1.00 24.03 2hnt C +ATOM 2453 CE1 PHE F 232 18.672 4.143 -2.328 1.00 23.83 2hnt C +ATOM 2454 CE2 PHE F 232 19.829 6.274 -2.544 1.00 22.73 2hnt C +ATOM 2455 CZ PHE F 232 19.431 5.039 -3.088 1.00 23.77 2hnt C +ATOM 2456 N ARG F 233 21.789 6.393 1.838 1.00 23.61 2hnt N +ATOM 2457 HN ARG F 233 21.289 6.756 2.649 1.00 0.00 2hnt H +ATOM 2458 CA ARG F 233 23.118 6.957 1.551 1.00 24.39 2hnt C +ATOM 2459 C ARG F 233 24.336 6.072 1.732 1.00 24.73 2hnt C +ATOM 2460 O ARG F 233 25.368 6.391 1.090 1.00 24.71 2hnt O +ATOM 2461 CB ARG F 233 23.300 8.289 2.306 1.00 24.89 2hnt C +ATOM 2462 CG ARG F 233 22.919 9.525 1.518 1.00 25.72 2hnt C +ATOM 2463 CD ARG F 233 22.695 10.747 2.358 1.00 27.23 2hnt C +ATOM 2464 NE ARG F 233 22.904 11.938 1.558 1.00 28.86 2hnt N +ATOM 2465 HE ARG F 233 23.428 11.764 0.701 1.00 0.00 2hnt H +ATOM 2466 CZ ARG F 233 22.555 13.200 1.712 0.01 28.61 2hnt C +ATOM 2467 NH1 ARG F 233 21.835 13.600 2.759 0.01 28.74 2hnt N +ATOM 2468 1HH1 ARG F 233 21.576 12.899 3.453 1.00 0.00 2hnt H +ATOM 2469 2HH1 ARG F 233 21.565 14.576 2.878 1.00 0.00 2hnt H +ATOM 2470 NH2 ARG F 233 22.894 14.118 0.803 0.01 28.74 2hnt N +ATOM 2471 1HH2 ARG F 233 23.445 13.812 0.001 1.00 0.00 2hnt H +ATOM 2472 2HH2 ARG F 233 22.624 15.094 0.922 1.00 0.00 2hnt H +ATOM 2473 N LEU F 234 24.345 5.023 2.530 1.00 25.39 2hnt N +ATOM 2474 HN LEU F 234 23.477 4.809 3.022 1.00 0.00 2hnt H +ATOM 2475 CA LEU F 234 25.494 4.127 2.780 1.00 25.91 2hnt C +ATOM 2476 C LEU F 234 25.259 2.717 2.231 1.00 27.39 2hnt C +ATOM 2477 O LEU F 234 26.001 1.735 2.525 1.00 27.77 2hnt O +ATOM 2478 CB LEU F 234 25.672 4.163 4.306 1.00 24.49 2hnt C +ATOM 2479 CG LEU F 234 25.588 5.602 4.816 1.00 25.22 2hnt C +ATOM 2480 CD1 LEU F 234 24.997 5.749 6.194 1.00 24.31 2hnt C +ATOM 2481 CD2 LEU F 234 26.990 6.205 4.728 1.00 25.33 2hnt C +ATOM 2482 N LYS F 235 24.199 2.637 1.410 1.00 27.85 2hnt N +ATOM 2483 HN LYS F 235 23.684 3.499 1.231 1.00 0.00 2hnt H +ATOM 2484 CA LYS F 235 23.716 1.422 0.749 1.00 28.09 2hnt C +ATOM 2485 C LYS F 235 24.726 0.887 -0.264 1.00 28.20 2hnt C +ATOM 2486 O LYS F 235 24.855 -0.349 -0.316 1.00 28.24 2hnt O +ATOM 2487 CB LYS F 235 22.388 1.583 0.030 1.00 28.86 2hnt C +ATOM 2488 CG LYS F 235 21.545 0.301 -0.036 1.00 29.11 2hnt C +ATOM 2489 CD LYS F 235 20.447 0.536 -1.066 1.00 30.25 2hnt C +ATOM 2490 CE LYS F 235 19.191 -0.297 -0.895 1.00 29.59 2hnt C +ATOM 2491 NZ LYS F 235 18.652 -0.585 -2.254 1.00 30.06 2hnt N +ATOM 2492 HZ1 LYS F 235 17.807 -1.145 -2.139 1.00 0.00 2hnt H +ATOM 2493 HZ2 LYS F 235 19.338 -1.023 -2.868 1.00 0.00 2hnt H +ATOM 2494 HZ3 LYS F 235 18.497 0.258 -2.806 1.00 0.00 2hnt H +ATOM 2495 N LYS F 236 25.305 1.762 -1.077 1.00 28.07 2hnt N +ATOM 2496 HN LYS F 236 25.007 2.737 -1.086 1.00 0.00 2hnt H +ATOM 2497 CA LYS F 236 26.387 1.299 -1.967 1.00 27.86 2hnt C +ATOM 2498 C LYS F 236 27.343 0.457 -1.069 1.00 27.17 2hnt C +ATOM 2499 O LYS F 236 27.673 -0.695 -1.415 1.00 27.43 2hnt O +ATOM 2500 CB LYS F 236 27.260 2.363 -2.590 1.00 30.67 2hnt C +ATOM 2501 CG LYS F 236 26.910 3.135 -3.845 1.00 33.74 2hnt C +ATOM 2502 CD LYS F 236 26.452 4.571 -3.575 1.00 36.19 2hnt C +ATOM 2503 CE LYS F 236 26.467 5.494 -4.783 1.00 36.36 2hnt C +ATOM 2504 NZ LYS F 236 27.826 5.963 -5.174 1.00 35.32 2hnt N +ATOM 2505 HZ1 LYS F 236 27.836 6.582 -5.984 1.00 0.00 2hnt H +ATOM 2506 HZ2 LYS F 236 28.449 5.169 -5.323 1.00 0.00 2hnt H +ATOM 2507 HZ3 LYS F 236 28.294 6.404 -4.382 1.00 0.00 2hnt H +ATOM 2508 N TRP F 237 27.761 1.038 0.058 1.00 25.72 2hnt N +ATOM 2509 HN TRP F 237 27.424 1.975 0.281 1.00 0.00 2hnt H +ATOM 2510 CA TRP F 237 28.686 0.382 0.989 1.00 23.92 2hnt C +ATOM 2511 C TRP F 237 28.100 -0.975 1.415 1.00 22.87 2hnt C +ATOM 2512 O TRP F 237 28.775 -2.000 1.303 1.00 22.50 2hnt O +ATOM 2513 CB TRP F 237 28.966 1.186 2.271 1.00 21.56 2hnt C +ATOM 2514 CG TRP F 237 29.890 0.497 3.231 1.00 18.74 2hnt C +ATOM 2515 CD1 TRP F 237 31.207 0.164 2.996 1.00 18.52 2hnt C +ATOM 2516 CD2 TRP F 237 29.597 0.047 4.553 1.00 17.16 2hnt C +ATOM 2517 NE1 TRP F 237 31.740 -0.469 4.092 1.00 17.90 2hnt N +ATOM 2518 HE1 TRP F 237 32.682 -0.855 4.157 1.00 0.00 2hnt H +ATOM 2519 CE2 TRP F 237 30.795 -0.495 5.083 1.00 17.69 2hnt C +ATOM 2520 CE3 TRP F 237 28.469 0.106 5.364 1.00 16.85 2hnt C +ATOM 2521 CZ2 TRP F 237 30.887 -0.967 6.387 1.00 16.73 2hnt C +ATOM 2522 CZ3 TRP F 237 28.530 -0.429 6.636 1.00 17.02 2hnt C +ATOM 2523 CH2 TRP F 237 29.734 -0.927 7.153 1.00 16.59 2hnt C +ATOM 2524 N ILE F 238 26.920 -0.864 2.003 1.00 21.90 2hnt N +ATOM 2525 HN ILE F 238 26.478 0.049 2.116 1.00 0.00 2hnt H +ATOM 2526 CA ILE F 238 26.267 -2.067 2.484 1.00 21.66 2hnt C +ATOM 2527 C ILE F 238 26.255 -3.217 1.472 1.00 22.49 2hnt C +ATOM 2528 O ILE F 238 26.090 -4.389 1.806 1.00 21.73 2hnt O +ATOM 2529 CB ILE F 238 24.768 -1.745 2.822 1.00 18.48 2hnt C +ATOM 2530 CG1 ILE F 238 24.643 -0.670 3.909 1.00 15.81 2hnt C +ATOM 2531 CG2 ILE F 238 24.112 -3.096 3.181 1.00 17.36 2hnt C +ATOM 2532 CD1 ILE F 238 23.154 -0.539 4.334 1.00 14.04 2hnt C +ATOM 2533 N GLN F 239 26.223 -2.811 0.232 1.00 24.40 2hnt N +ATOM 2534 HN GLN F 239 26.238 -1.803 0.075 1.00 0.00 2hnt H +ATOM 2535 CA GLN F 239 26.168 -3.660 -0.947 1.00 26.98 2hnt C +ATOM 2536 C GLN F 239 27.389 -4.613 -0.987 1.00 28.12 2hnt C +ATOM 2537 O GLN F 239 27.348 -5.838 -1.085 1.00 28.02 2hnt O +ATOM 2538 CB GLN F 239 26.331 -2.835 -2.265 1.00 29.86 2hnt C +ATOM 2539 CG GLN F 239 25.302 -3.322 -3.310 1.00 32.69 2hnt C +ATOM 2540 CD GLN F 239 23.943 -3.024 -2.699 1.00 34.71 2hnt C +ATOM 2541 OE1 GLN F 239 23.323 -3.744 -1.928 1.00 35.73 2hnt O +ATOM 2542 NE2 GLN F 239 23.599 -1.751 -2.919 1.00 37.22 2hnt N +ATOM 2543 1HE2 GLN F 239 24.116 -1.151 -3.562 1.00 0.00 2hnt H +ATOM 2544 2HE2 GLN F 239 22.687 -1.551 -2.509 1.00 0.00 2hnt H +ATOM 2545 N LYS F 240 28.431 -3.843 -1.224 1.00 28.80 2hnt N +ATOM 2546 HN LYS F 240 28.194 -2.855 -1.311 1.00 0.00 2hnt H +ATOM 2547 CA LYS F 240 29.822 -4.109 -1.384 1.00 29.24 2hnt C +ATOM 2548 C LYS F 240 30.376 -5.239 -0.532 1.00 29.76 2hnt C +ATOM 2549 O LYS F 240 31.204 -5.948 -1.140 1.00 30.17 2hnt O +ATOM 2550 CB LYS F 240 30.648 -2.862 -1.055 1.00 28.93 2hnt C +ATOM 2551 CG LYS F 240 30.649 -1.777 -2.127 0.01 28.71 2hnt C +ATOM 2552 CD LYS F 240 31.637 -2.093 -3.241 0.01 28.51 2hnt C +ATOM 2553 CE LYS F 240 31.923 -0.883 -4.107 0.01 28.38 2hnt C +ATOM 2554 NZ LYS F 240 32.999 -1.186 -5.085 0.01 28.31 2hnt N +ATOM 2555 HZ1 LYS F 240 33.192 -0.371 -5.668 1.00 0.00 2hnt H +ATOM 2556 HZ2 LYS F 240 32.781 -2.010 -5.645 1.00 0.00 2hnt H +ATOM 2557 HZ3 LYS F 240 33.842 -1.532 -4.626 1.00 0.00 2hnt H +ATOM 2558 N VAL F 241 30.039 -5.220 0.738 1.00 29.99 2hnt N +ATOM 2559 HN VAL F 241 29.389 -4.508 1.070 1.00 0.00 2hnt H +ATOM 2560 CA VAL F 241 30.577 -6.202 1.693 1.00 30.58 2hnt C +ATOM 2561 C VAL F 241 29.663 -7.419 1.793 1.00 32.09 2hnt C +ATOM 2562 O VAL F 241 30.082 -8.563 2.067 1.00 32.54 2hnt O +ATOM 2563 CB VAL F 241 30.875 -5.557 3.061 1.00 28.33 2hnt C +ATOM 2564 CG1 VAL F 241 30.613 -4.062 3.107 1.00 26.46 2hnt C +ATOM 2565 CG2 VAL F 241 30.207 -6.266 4.223 1.00 27.42 2hnt C +ATOM 2566 N ILE F 242 28.368 -7.172 1.671 1.00 32.94 2hnt N +ATOM 2567 HN ILE F 242 28.035 -6.218 1.528 1.00 0.00 2hnt H +ATOM 2568 CA ILE F 242 27.405 -8.303 1.745 1.00 33.33 2hnt C +ATOM 2569 C ILE F 242 27.654 -9.191 0.541 1.00 33.38 2hnt C +ATOM 2570 O ILE F 242 27.878 -10.405 0.590 1.00 33.39 2hnt O +ATOM 2571 CB ILE F 242 26.029 -7.596 1.930 1.00 34.33 2hnt C +ATOM 2572 CG1 ILE F 242 25.909 -7.334 3.455 1.00 34.66 2hnt C +ATOM 2573 CG2 ILE F 242 24.843 -8.377 1.326 1.00 35.38 2hnt C +ATOM 2574 CD1 ILE F 242 24.784 -6.331 3.818 1.00 35.51 2hnt C +ATOM 2575 N ASP F 243 27.741 -8.539 -0.600 1.00 33.72 2hnt N +ATOM 2576 HN ASP F 243 27.582 -7.532 -0.574 1.00 0.00 2hnt H +ATOM 2577 CA ASP F 243 28.047 -9.137 -1.909 1.00 33.38 2hnt C +ATOM 2578 C ASP F 243 29.543 -9.489 -1.979 1.00 33.19 2hnt C +ATOM 2579 O ASP F 243 29.917 -10.036 -3.037 1.00 33.57 2hnt O +ATOM 2580 CB ASP F 243 27.622 -8.227 -3.055 0.01 33.07 2hnt C +ATOM 2581 CG ASP F 243 26.263 -8.529 -3.649 0.01 32.89 2hnt C +ATOM 2582 OD1 ASP F 243 25.868 -9.713 -3.576 0.01 32.77 2hnt O +ATOM 2583 OD2 ASP F 243 25.609 -7.639 -4.217 0.01 32.79 2hnt O +ATOM 2584 N GLN F 244 30.281 -9.184 -0.934 1.00 32.75 2hnt N +ATOM 2585 HN GLN F 244 29.831 -8.760 -0.123 1.00 0.00 2hnt H +ATOM 2586 CA GLN F 244 31.727 -9.430 -0.890 1.00 33.02 2hnt C +ATOM 2587 C GLN F 244 32.186 -10.498 0.104 1.00 32.49 2hnt C +ATOM 2588 O GLN F 244 32.257 -10.239 1.322 1.00 31.82 2hnt O +ATOM 2589 CB GLN F 244 32.584 -8.166 -0.748 1.00 34.75 2hnt C +ATOM 2590 CG GLN F 244 32.840 -7.492 -2.094 1.00 37.75 2hnt C +ATOM 2591 CD GLN F 244 33.813 -8.287 -2.945 1.00 39.78 2hnt C +ATOM 2592 OE1 GLN F 244 34.285 -9.356 -2.526 1.00 41.72 2hnt O +ATOM 2593 NE2 GLN F 244 34.201 -7.763 -4.111 1.00 39.47 2hnt N +ATOM 2594 1HE2 GLN F 244 33.813 -6.885 -4.455 1.00 0.00 2hnt H +ATOM 2595 2HE2 GLN F 244 34.855 -8.297 -4.683 1.00 0.00 2hnt H +TER 2596 GLN F 244 diff --git a/mdsapt/tests/testing_resources/docking_sep_test/ligands/15U0.pdb b/mdsapt/tests/testing_resources/docking_sep_test/ligands/15U0.pdb new file mode 100644 index 0000000..50bdb2f --- /dev/null +++ b/mdsapt/tests/testing_resources/docking_sep_test/ligands/15U0.pdb @@ -0,0 +1,45 @@ +REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0 +ATOM 40 HN UNK N 1 17.109 11.779 19.614 1.00 0.00 2hnt H +TER 41 UNK N 1 +HETATM 1 C UNK N 1 22.488 10.693 23.907 0.00 0.00 2hnt C +HETATM 2 C UNK N 1 23.034 9.691 22.883 0.00 0.00 2hnt C +HETATM 3 O UNK N 1 23.031 10.038 21.714 0.00 0.00 2hnt O +HETATM 4 N UNK N 1 23.505 8.428 23.240 0.00 0.00 2hnt N +HETATM 5 C UNK N 1 23.532 7.993 24.647 0.00 0.00 2hnt C +HETATM 6 C UNK N 1 23.995 7.423 22.255 0.00 0.00 2hnt C +HETATM 7 C UNK N 1 24.943 7.537 25.042 0.00 0.00 2hnt C +HETATM 8 C UNK N 1 25.439 6.413 24.120 0.00 0.00 2hnt C +HETATM 9 C UNK N 1 24.650 5.102 24.306 0.00 0.00 2hnt C +HETATM 10 C UNK N 1 25.401 6.922 22.669 0.00 0.00 2hnt C +HETATM 11 C UNK N 1 24.085 7.865 20.806 0.00 0.00 2hnt C +HETATM 12 O UNK N 1 25.156 8.227 20.335 0.00 0.00 2hnt O +HETATM 13 O UNK N 1 22.987 7.831 20.022 0.00 0.00 2hnt O +HETATM 14 H UNK N 1 22.101 7.797 20.410 0.00 0.00 2hnt H +HETATM 15 N UNK N 1 23.141 12.014 23.804 0.00 0.00 2hnt N +HETATM 16 H UNK N 1 22.909 12.615 22.981 0.00 0.00 2hnt H +HETATM 17 S UNK N 1 24.853 12.004 24.269 0.00 0.00 2hnt S +HETATM 18 O UNK N 1 24.929 11.271 25.617 0.00 0.00 2hnt O +HETATM 19 O UNK N 1 25.110 13.449 24.724 0.00 0.00 2hnt O +HETATM 20 C UNK N 1 26.073 11.491 23.048 0.00 0.00 2hnt C +HETATM 21 C UNK N 1 26.413 12.280 21.916 0.00 0.00 2hnt C +HETATM 22 C UNK N 1 27.379 11.798 21.000 0.00 0.00 2hnt C +HETATM 23 N UNK N 1 25.815 13.556 21.678 0.00 0.00 2hnt N +HETATM 24 C UNK N 1 27.727 12.585 19.753 0.00 0.00 2hnt C +HETATM 25 C UNK N 1 28.025 10.579 21.244 0.00 0.00 2hnt C +HETATM 26 C UNK N 1 26.696 13.694 19.438 0.00 0.00 2hnt C +HETATM 27 C UNK N 1 27.208 14.612 18.325 0.00 0.00 2hnt C +HETATM 28 C UNK N 1 26.398 14.469 20.715 0.00 0.00 2hnt C +HETATM 29 C UNK N 1 27.698 9.822 22.368 0.00 0.00 2hnt C +HETATM 30 C UNK N 1 26.726 10.271 23.258 0.00 0.00 2hnt C +HETATM 31 H UNK N 1 24.973 13.855 22.183 0.00 0.00 2hnt H +HETATM 32 C UNK N 1 20.971 10.923 23.752 0.00 0.00 2hnt C +HETATM 33 C UNK N 1 20.242 9.573 23.796 0.00 0.00 2hnt C +HETATM 34 C UNK N 1 19.494 9.276 22.506 0.00 0.00 2hnt C +HETATM 35 N UNK N 1 18.631 10.391 22.164 0.00 0.00 2hnt N +HETATM 36 C UNK N 1 18.184 10.615 20.829 0.00 0.00 2hnt C +HETATM 37 N UNK N 1 17.424 11.623 20.572 0.00 0.00 2hnt N +HETATM 38 N UNK N 1 18.567 9.749 19.773 0.00 0.00 2hnt N +HETATM 39 H UNK N 1 17.129 12.274 21.313 0.00 0.00 2hnt H +HETATM 41 H UNK N 1 19.177 8.935 19.941 0.00 0.00 2hnt H +HETATM 42 H UNK N 1 18.239 9.926 18.814 0.00 0.00 2hnt H +HETATM 43 H UNK N 1 18.338 11.050 22.904 0.00 0.00 2hnt H diff --git a/mdsapt/tests/testing_resources/docking_sep_test/ligands/15U1.pdb b/mdsapt/tests/testing_resources/docking_sep_test/ligands/15U1.pdb new file mode 100644 index 0000000..2598c79 --- /dev/null +++ b/mdsapt/tests/testing_resources/docking_sep_test/ligands/15U1.pdb @@ -0,0 +1,45 @@ +REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0 +ATOM 40 HN UNK N 1 18.695 8.039 21.294 1.00 0.00 2hnt H +TER 41 UNK N 1 +HETATM 1 C UNK N 1 23.791 8.834 24.816 0.00 0.00 2hnt C +HETATM 2 C UNK N 1 24.530 9.006 26.148 0.00 0.00 2hnt C +HETATM 3 O UNK N 1 23.910 8.740 27.163 0.00 0.00 2hnt O +HETATM 4 N UNK N 1 25.846 9.461 26.228 0.00 0.00 2hnt N +HETATM 5 C UNK N 1 26.620 9.775 25.014 0.00 0.00 2hnt C +HETATM 6 C UNK N 1 26.565 9.680 27.514 0.00 0.00 2hnt C +HETATM 7 C UNK N 1 27.940 8.993 25.000 0.00 0.00 2hnt C +HETATM 8 C UNK N 1 28.769 9.287 26.260 0.00 0.00 2hnt C +HETATM 9 C UNK N 1 29.293 10.736 26.301 0.00 0.00 2hnt C +HETATM 10 C UNK N 1 27.922 8.932 27.493 0.00 0.00 2hnt C +HETATM 11 C UNK N 1 25.845 9.269 28.785 0.00 0.00 2hnt C +HETATM 12 O UNK N 1 25.298 10.112 29.485 0.00 0.00 2hnt O +HETATM 13 O UNK N 1 25.781 7.967 29.134 0.00 0.00 2hnt O +HETATM 14 H UNK N 1 25.271 7.337 28.605 0.00 0.00 2hnt H +HETATM 15 N UNK N 1 23.908 7.462 24.282 0.00 0.00 2hnt N +HETATM 16 H UNK N 1 24.403 6.748 24.864 0.00 0.00 2hnt H +HETATM 17 S UNK N 1 24.266 7.396 22.547 0.00 0.00 2hnt S +HETATM 18 O UNK N 1 22.964 7.774 21.824 0.00 0.00 2hnt O +HETATM 19 O UNK N 1 24.322 5.890 22.247 0.00 0.00 2hnt O +HETATM 20 C UNK N 1 25.747 8.224 21.942 0.00 0.00 2hnt C +HETATM 21 C UNK N 1 25.807 9.623 21.701 0.00 0.00 2hnt C +HETATM 22 C UNK N 1 27.010 10.192 21.219 0.00 0.00 2hnt C +HETATM 23 N UNK N 1 24.689 10.480 21.943 0.00 0.00 2hnt N +HETATM 24 C UNK N 1 27.096 11.670 20.898 0.00 0.00 2hnt C +HETATM 25 C UNK N 1 28.139 9.383 21.033 0.00 0.00 2hnt C +HETATM 26 C UNK N 1 25.706 12.343 20.803 0.00 0.00 2hnt C +HETATM 27 C UNK N 1 25.844 13.866 20.722 0.00 0.00 2hnt C +HETATM 28 C UNK N 1 24.866 11.916 22.000 0.00 0.00 2hnt C +HETATM 29 C UNK N 1 28.075 8.015 21.290 0.00 0.00 2hnt C +HETATM 30 C UNK N 1 26.887 7.439 21.735 0.00 0.00 2hnt C +HETATM 31 H UNK N 1 23.747 10.100 22.089 0.00 0.00 2hnt H +HETATM 32 C UNK N 1 22.286 9.149 24.934 0.00 0.00 2hnt C +HETATM 33 C UNK N 1 22.063 10.655 24.740 0.00 0.00 2hnt C +HETATM 34 C UNK N 1 21.374 10.974 23.422 0.00 0.00 2hnt C +HETATM 35 N UNK N 1 21.121 9.749 22.685 0.00 0.00 2hnt N +HETATM 36 C UNK N 1 19.813 9.391 22.248 0.00 0.00 2hnt C +HETATM 37 N UNK N 1 19.635 8.291 21.603 0.00 0.00 2hnt N +HETATM 38 N UNK N 1 18.696 10.225 22.518 0.00 0.00 2hnt N +HETATM 39 H UNK N 1 20.422 7.661 21.393 0.00 0.00 2hnt H +HETATM 41 H UNK N 1 18.800 11.110 23.034 0.00 0.00 2hnt H +HETATM 42 H UNK N 1 17.757 9.950 22.199 0.00 0.00 2hnt H +HETATM 43 H UNK N 1 21.907 9.112 22.478 0.00 0.00 2hnt H diff --git a/mdsapt/tests/testing_resources/docking_sep_test/ligands/98P_1.pdb b/mdsapt/tests/testing_resources/docking_sep_test/ligands/98P_1.pdb new file mode 100644 index 0000000..6700afb --- /dev/null +++ b/mdsapt/tests/testing_resources/docking_sep_test/ligands/98P_1.pdb @@ -0,0 +1,32 @@ +REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0 +HETATM 1 C UNK N 1 25.669 10.661 21.472 0.00 0.00 2hnt C +HETATM 2 O UNK N 1 24.450 10.534 21.482 0.00 0.00 2hnt O +HETATM 3 N UNK N 1 26.465 9.553 21.329 0.00 0.00 2hnt N +HETATM 4 C UNK N 1 25.962 8.193 21.241 0.00 0.00 2hnt C +HETATM 5 C UNK N 1 27.225 7.365 21.513 0.00 0.00 2hnt C +HETATM 6 C UNK N 1 28.298 8.201 20.852 0.00 0.00 2hnt C +HETATM 7 C UNK N 1 27.914 9.609 21.302 0.00 0.00 2hnt C +HETATM 8 C UNK N 1 26.267 12.042 21.694 0.00 0.00 2hnt C +HETATM 9 C UNK N 1 25.868 13.015 20.564 0.00 0.00 2hnt C +HETATM 10 C UNK N 1 27.040 13.294 19.656 0.00 0.00 2hnt C +HETATM 11 C UNK N 1 28.254 12.608 19.841 0.00 0.00 2hnt C +HETATM 12 C UNK N 1 29.344 12.872 19.006 0.00 0.00 2hnt C +HETATM 13 C UNK N 1 29.236 13.832 17.995 0.00 0.00 2hnt C +HETATM 14 C UNK N 1 28.035 14.523 17.811 0.00 0.00 2hnt C +HETATM 15 C UNK N 1 26.937 14.250 18.633 0.00 0.00 2hnt C +HETATM 16 N UNK N 1 25.848 12.558 23.004 0.00 0.00 2hnt N +HETATM 17 H UNK N 1 26.258 11.983 23.774 0.00 0.00 2hnt H +HETATM 18 H UNK N 1 26.159 13.552 23.125 0.00 0.00 2hnt H +HETATM 19 C UNK N 1 24.917 7.853 22.285 0.00 0.00 2hnt C +HETATM 20 N UNK N 1 23.667 7.481 21.901 0.00 0.00 2hnt N +HETATM 21 H UNK N 1 23.456 7.414 20.892 0.00 0.00 2hnt H +HETATM 22 O UNK N 1 25.223 7.856 23.471 0.00 0.00 2hnt O +HETATM 23 C UNK N 1 22.657 7.093 22.871 0.00 0.00 2hnt C +HETATM 24 C UNK N 1 21.468 8.023 22.807 0.00 0.00 2hnt C +HETATM 25 C UNK N 1 20.745 8.128 21.607 0.00 0.00 2hnt C +HETATM 26 N UNK N 1 19.695 8.994 21.495 0.00 0.00 2hnt N +HETATM 27 C UNK N 1 18.988 9.089 20.216 0.00 0.00 2hnt C +HETATM 28 C UNK N 1 19.315 9.768 22.555 0.00 0.00 2hnt C +HETATM 29 C UNK N 1 19.993 9.682 23.772 0.00 0.00 2hnt C +HETATM 30 C UNK N 1 21.074 8.810 23.906 0.00 0.00 2hnt C +HETATM 31 Cl UNK N 1 21.914 8.725 25.451 0.00 0.00 2hntCl diff --git a/mdsapt/tests/testing_resources/docking_sep_test/ligands/98P_2.pdb b/mdsapt/tests/testing_resources/docking_sep_test/ligands/98P_2.pdb new file mode 100644 index 0000000..e2f83db --- /dev/null +++ b/mdsapt/tests/testing_resources/docking_sep_test/ligands/98P_2.pdb @@ -0,0 +1,32 @@ +REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0 +HETATM 1 C UNK N 1 25.575 10.773 21.503 0.00 0.00 2hnt C +HETATM 2 O UNK N 1 24.368 10.554 21.506 0.00 0.00 2hnt O +HETATM 3 N UNK N 1 26.452 9.737 21.303 0.00 0.00 2hnt N +HETATM 4 C UNK N 1 26.053 8.349 21.146 0.00 0.00 2hnt C +HETATM 5 C UNK N 1 27.376 7.606 21.376 0.00 0.00 2hnt C +HETATM 6 C UNK N 1 28.380 8.553 20.759 0.00 0.00 2hnt C +HETATM 7 C UNK N 1 27.893 9.904 21.280 0.00 0.00 2hnt C +HETATM 8 C UNK N 1 26.067 12.182 21.795 0.00 0.00 2hnt C +HETATM 9 C UNK N 1 25.641 13.167 20.685 0.00 0.00 2hnt C +HETATM 10 C UNK N 1 26.846 13.723 19.968 0.00 0.00 2hnt C +HETATM 11 C UNK N 1 27.576 14.783 20.535 0.00 0.00 2hnt C +HETATM 12 C UNK N 1 28.688 15.307 19.868 0.00 0.00 2hnt C +HETATM 13 C UNK N 1 29.067 14.790 18.626 0.00 0.00 2hnt C +HETATM 14 C UNK N 1 28.341 13.741 18.053 0.00 0.00 2hnt C +HETATM 15 C UNK N 1 27.238 13.203 18.725 0.00 0.00 2hnt C +HETATM 16 N UNK N 1 25.569 12.619 23.105 0.00 0.00 2hnt N +HETATM 17 H UNK N 1 26.360 12.918 23.719 0.00 0.00 2hnt H +HETATM 18 H UNK N 1 24.905 13.423 22.998 0.00 0.00 2hnt H +HETATM 19 C UNK N 1 25.041 7.878 22.171 0.00 0.00 2hnt C +HETATM 20 N UNK N 1 23.809 7.462 21.771 0.00 0.00 2hnt N +HETATM 21 H UNK N 1 23.592 7.452 20.762 0.00 0.00 2hnt H +HETATM 22 O UNK N 1 25.359 7.817 23.352 0.00 0.00 2hnt O +HETATM 23 C UNK N 1 22.835 6.950 22.719 0.00 0.00 2hnt C +HETATM 24 C UNK N 1 21.755 7.975 22.982 0.00 0.00 2hnt C +HETATM 25 C UNK N 1 21.667 8.567 24.254 0.00 0.00 2hnt C +HETATM 26 N UNK N 1 20.676 9.461 24.543 0.00 0.00 2hnt N +HETATM 27 C UNK N 1 20.609 10.031 25.891 0.00 0.00 2hnt C +HETATM 28 C UNK N 1 19.756 9.811 23.596 0.00 0.00 2hnt C +HETATM 29 C UNK N 1 19.818 9.263 22.314 0.00 0.00 2hnt C +HETATM 30 C UNK N 1 20.816 8.341 21.999 0.00 0.00 2hnt C +HETATM 31 Cl UNK N 1 20.868 7.662 20.375 0.00 0.00 2hntCl diff --git a/mdsapt/tests/testing_resources/docking_sep_test/ligands/B03.pdb b/mdsapt/tests/testing_resources/docking_sep_test/ligands/B03.pdb new file mode 100644 index 0000000..cf0a195 --- /dev/null +++ b/mdsapt/tests/testing_resources/docking_sep_test/ligands/B03.pdb @@ -0,0 +1,32 @@ +REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0 +ATOM 27 HN UNK N 1 5.116 1.788 1.012 1.00 0.00 b03_ H +TER 28 UNK N 1 +HETATM 1 C UNK N 1 -1.291 0.579 0.252 0.00 0.00 b03_ C +HETATM 2 O UNK N 1 -0.697 1.621 0.509 0.00 0.00 b03_ O +HETATM 3 N UNK N 1 -0.620 -0.615 0.354 0.00 0.00 b03_ N +HETATM 4 C UNK N 1 0.767 -0.696 0.773 0.00 0.00 b03_ C +HETATM 5 C UNK N 1 0.989 -2.210 0.914 0.00 0.00 b03_ C +HETATM 6 C UNK N 1 0.073 -2.771 -0.161 0.00 0.00 b03_ C +HETATM 7 C UNK N 1 -1.177 -1.910 0.008 0.00 0.00 b03_ C +HETATM 8 C UNK N 1 -2.734 0.661 -0.220 0.00 0.00 b03_ C +HETATM 9 C UNK N 1 -3.695 0.182 0.894 0.00 0.00 b03_ C +HETATM 10 C UNK N 1 -5.125 0.111 0.427 0.00 0.00 b03_ C +HETATM 11 C UNK N 1 -5.655 -1.113 -0.015 0.00 0.00 b03_ C +HETATM 12 C UNK N 1 -6.978 -1.187 -0.460 0.00 0.00 b03_ C +HETATM 13 C UNK N 1 -7.782 -0.044 -0.459 0.00 0.00 b03_ C +HETATM 14 C UNK N 1 -7.265 1.175 -0.013 0.00 0.00 b03_ C +HETATM 15 C UNK N 1 -5.941 1.256 0.429 0.00 0.00 b03_ C +HETATM 16 N UNK N 1 -3.043 2.031 -0.642 0.00 0.00 b03_ N +HETATM 17 H UNK N 1 -3.948 2.062 -1.164 0.00 0.00 b03_ H +HETATM 18 H UNK N 1 -3.079 2.680 0.177 0.00 0.00 b03_ H +HETATM 19 C UNK N 1 1.698 -0.076 -0.254 0.00 0.00 b03_ C +HETATM 20 N UNK N 1 3.034 -0.039 -0.012 0.00 0.00 b03_ N +HETATM 21 H UNK N 1 3.393 -0.427 0.875 0.00 0.00 b03_ H +HETATM 22 O UNK N 1 1.247 0.390 -1.293 0.00 0.00 b03_ O +HETATM 23 C UNK N 1 3.964 0.501 -0.985 0.00 0.00 b03_ C +HETATM 24 C UNK N 1 5.374 0.389 -0.483 0.00 0.00 b03_ C +HETATM 25 N UNK N 1 5.780 1.149 0.575 0.00 0.00 b03_ N +HETATM 26 C UNK N 1 7.049 1.074 1.061 0.00 0.00 b03_ C +HETATM 28 C UNK N 1 7.967 0.191 0.487 0.00 0.00 b03_ C +HETATM 29 C UNK N 1 7.573 -0.603 -0.590 0.00 0.00 b03_ C +HETATM 30 C UNK N 1 6.273 -0.501 -1.085 0.00 0.00 b03_ C diff --git a/mdsapt/tests/testing_resources/docking_sep_test/ligands/B03_0.pdb b/mdsapt/tests/testing_resources/docking_sep_test/ligands/B03_0.pdb new file mode 100644 index 0000000..703a92f --- /dev/null +++ b/mdsapt/tests/testing_resources/docking_sep_test/ligands/B03_0.pdb @@ -0,0 +1,32 @@ +REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0 +ATOM 27 HN UNK N 1 20.635 9.135 23.954 1.00 0.00 2hnt H +TER 28 UNK N 1 +HETATM 1 C UNK N 1 25.559 10.532 21.748 0.00 0.00 2hnt C +HETATM 2 O UNK N 1 24.509 10.377 21.133 0.00 0.00 2hnt O +HETATM 3 N UNK N 1 26.223 9.429 22.227 0.00 0.00 2hnt N +HETATM 4 C UNK N 1 25.738 8.077 22.020 0.00 0.00 2hnt C +HETATM 5 C UNK N 1 26.894 7.218 22.556 0.00 0.00 2hnt C +HETATM 6 C UNK N 1 27.450 8.087 23.672 0.00 0.00 2hnt C +HETATM 7 C UNK N 1 27.429 9.474 23.033 0.00 0.00 2hnt C +HETATM 8 C UNK N 1 26.054 11.948 21.997 0.00 0.00 2hnt C +HETATM 9 C UNK N 1 25.903 12.806 20.718 0.00 0.00 2hnt C +HETATM 10 C UNK N 1 27.163 12.833 19.893 0.00 0.00 2hnt C +HETATM 11 C UNK N 1 27.185 13.535 18.676 0.00 0.00 2hnt C +HETATM 12 C UNK N 1 28.346 13.557 17.898 0.00 0.00 2hnt C +HETATM 13 C UNK N 1 29.493 12.887 18.333 0.00 0.00 2hnt C +HETATM 14 C UNK N 1 29.482 12.195 19.546 0.00 0.00 2hnt C +HETATM 15 C UNK N 1 28.322 12.165 20.326 0.00 0.00 2hnt C +HETATM 16 N UNK N 1 25.329 12.538 23.127 0.00 0.00 2hnt N +HETATM 17 H UNK N 1 24.967 13.487 22.879 0.00 0.00 2hnt H +HETATM 18 H UNK N 1 24.541 11.922 23.433 0.00 0.00 2hnt H +HETATM 19 C UNK N 1 24.443 7.827 22.774 0.00 0.00 2hnt C +HETATM 20 N UNK N 1 23.307 7.551 22.082 0.00 0.00 2hnt N +HETATM 21 H UNK N 1 23.343 7.525 21.050 0.00 0.00 2hnt H +HETATM 22 O UNK N 1 24.423 7.875 23.997 0.00 0.00 2hnt O +HETATM 23 C UNK N 1 22.060 7.259 22.762 0.00 0.00 2hnt C +HETATM 24 C UNK N 1 20.947 8.093 22.200 0.00 0.00 2hnt C +HETATM 25 N UNK N 1 20.330 9.021 22.987 0.00 0.00 2hnt N +HETATM 26 C UNK N 1 19.319 9.799 22.514 0.00 0.00 2hnt C +HETATM 28 C UNK N 1 18.900 9.671 21.187 0.00 0.00 2hnt C +HETATM 29 C UNK N 1 19.521 8.735 20.359 0.00 0.00 2hnt C +HETATM 30 C UNK N 1 20.545 7.936 20.867 0.00 0.00 2hnt C diff --git a/mdsapt/tests/testing_resources/docking_sep_test/ligands/B03_2.pdb b/mdsapt/tests/testing_resources/docking_sep_test/ligands/B03_2.pdb new file mode 100644 index 0000000..cf0a195 --- /dev/null +++ b/mdsapt/tests/testing_resources/docking_sep_test/ligands/B03_2.pdb @@ -0,0 +1,32 @@ +REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0 +ATOM 27 HN UNK N 1 5.116 1.788 1.012 1.00 0.00 b03_ H +TER 28 UNK N 1 +HETATM 1 C UNK N 1 -1.291 0.579 0.252 0.00 0.00 b03_ C +HETATM 2 O UNK N 1 -0.697 1.621 0.509 0.00 0.00 b03_ O +HETATM 3 N UNK N 1 -0.620 -0.615 0.354 0.00 0.00 b03_ N +HETATM 4 C UNK N 1 0.767 -0.696 0.773 0.00 0.00 b03_ C +HETATM 5 C UNK N 1 0.989 -2.210 0.914 0.00 0.00 b03_ C +HETATM 6 C UNK N 1 0.073 -2.771 -0.161 0.00 0.00 b03_ C +HETATM 7 C UNK N 1 -1.177 -1.910 0.008 0.00 0.00 b03_ C +HETATM 8 C UNK N 1 -2.734 0.661 -0.220 0.00 0.00 b03_ C +HETATM 9 C UNK N 1 -3.695 0.182 0.894 0.00 0.00 b03_ C +HETATM 10 C UNK N 1 -5.125 0.111 0.427 0.00 0.00 b03_ C +HETATM 11 C UNK N 1 -5.655 -1.113 -0.015 0.00 0.00 b03_ C +HETATM 12 C UNK N 1 -6.978 -1.187 -0.460 0.00 0.00 b03_ C +HETATM 13 C UNK N 1 -7.782 -0.044 -0.459 0.00 0.00 b03_ C +HETATM 14 C UNK N 1 -7.265 1.175 -0.013 0.00 0.00 b03_ C +HETATM 15 C UNK N 1 -5.941 1.256 0.429 0.00 0.00 b03_ C +HETATM 16 N UNK N 1 -3.043 2.031 -0.642 0.00 0.00 b03_ N +HETATM 17 H UNK N 1 -3.948 2.062 -1.164 0.00 0.00 b03_ H +HETATM 18 H UNK N 1 -3.079 2.680 0.177 0.00 0.00 b03_ H +HETATM 19 C UNK N 1 1.698 -0.076 -0.254 0.00 0.00 b03_ C +HETATM 20 N UNK N 1 3.034 -0.039 -0.012 0.00 0.00 b03_ N +HETATM 21 H UNK N 1 3.393 -0.427 0.875 0.00 0.00 b03_ H +HETATM 22 O UNK N 1 1.247 0.390 -1.293 0.00 0.00 b03_ O +HETATM 23 C UNK N 1 3.964 0.501 -0.985 0.00 0.00 b03_ C +HETATM 24 C UNK N 1 5.374 0.389 -0.483 0.00 0.00 b03_ C +HETATM 25 N UNK N 1 5.780 1.149 0.575 0.00 0.00 b03_ N +HETATM 26 C UNK N 1 7.049 1.074 1.061 0.00 0.00 b03_ C +HETATM 28 C UNK N 1 7.967 0.191 0.487 0.00 0.00 b03_ C +HETATM 29 C UNK N 1 7.573 -0.603 -0.590 0.00 0.00 b03_ C +HETATM 30 C UNK N 1 6.273 -0.501 -1.085 0.00 0.00 b03_ C diff --git a/mdsapt/utils/ensemble.py b/mdsapt/utils/ensemble.py new file mode 100644 index 0000000..9fe3935 --- /dev/null +++ b/mdsapt/utils/ensemble.py @@ -0,0 +1,285 @@ +# Copied from MDPOW +# Written 2021 by Alia Lescoulie for MDPOW by Oliver Beckstein et al. +r""" +:mod"`mdsapt.utils.ensemble` -- Managing collections of MD systems +================================================================== + +A set of objects for manging and analyzing collections of similar MD simulations. Based on work by Alia Lescoulie during SPIDAL REU summer 2021 for `MDPOW `_ + +.. autoclass:: Ensemble + :members: + :inherited-members: + +.. autoclass:: EnsembleAtomGroup + :members: + :inherited-members: + +""" +import os +from os import PathLike +from pathlib import Path +from typing import Optional, List, Tuple, Union, Dict, Iterable, Set + +import MDAnalysis as mda +from MDAnalysis.core.universe import Merge +from MDAnalysis.exceptions import FileFormatWarning, NoDataError, MissingDataWarning, SelectionError +from pydantic import DirectoryPath + +import numpy as np + +from .utils import in_dir + +import logging + +logger = logging.getLogger('mdsapt.utils.ensemble') + + +class Ensemble: + """Collection of related :class:`MDAnalysis.Universe ` + objects. + Stores systems produced by running mdpow-fep organized + by solvent, interaction, and lambda. + Given a mdpow simulation directory will load the MD + simulation files with the directory structure as keys. + :Keywords: + *dirname* + Molecule Simulation directory. Loads simulation files present in + lambda directories into the new instance. With this method for + generating an :class:`~mdpow.analysis.ensemble.Ensemble` the + lambda directories are explored and + :meth:`~mdpow.analysis.ensemble.Ensemble._load_universe_from_dir` + searches for .gro, .gro.b2z, .gro.gz, and .tpr files for topology, + and .xtc files for trajectory. It will default to using the tpr file + available. + *solvents* + Solvents from directory given to the new instance. Default + :code:`solvents=('water', 'octanol')` + *topology_paths* + Specifies topologies used in loading simulated systems. Given + with a dictionary with keys-value pair for each solvent and + its respective topology path. + *interactions* + Interactions from directory given to the instance. Default + :code:`interactions=('Coulomb', 'VDW')` + *universe_kwargs* + `Keywords arguments `_ + for loading :class:`MDAnalysis.Universe ` + objects from MDPOW files in :code:`dirname` argument directory when creating an + :class:`~mdpow.analysis.ensemble.Ensemble` . + .. rubric:: Examples + Typical workflow for MDPOW directory:: + ens = Ensemble(dirname='molecule') + Typical workflow for adding universes individually:: + ens = Ensemble() + u = mda.Universe(md.gro', 'md.xtc') + ens.add_system(u) + Topology paths can be specified when defining the _ensemble + by giving the paths to each solvent topology in a dictionary + with the topology_paths argument:: + ens = Ensemble(dirname='molecule', topology_paths={'water': water_path, + 'octanol': octanol_path} + Interactions can also be specified when initializing the with + a list using the interactions argument:: + ens = Ensemble(dirname='molecule', interactions=['Coulomb'] + .. versionadded:: 2.0.0 + """ + + _top_types: List[str] = ['psf', 'crd', 'pdb', 'ent', 'pqr', 'pdbqt', + 'gro', 'top', 'prmtop', 'parm7', 'dms', 'tpr', 'itp', + 'mol2', 'data', 'lammpsdump', 'xyz', 'txyz', 'arc', + 'gms', 'log', 'config', 'history', 'xml', 'gsd', 'mmtf', + 'in'] + _ensemble: Dict[str, mda.Universe] + + def __init__(self, universes: Optional[Dict[str, mda.Universe]] = None): + self._ensemble = {} if universes is None else universes + + def __repr__(self) -> str: + return f"" + + def __len__(self) -> int: + return len(self._ensemble) + + def __getitem__(self, index: str) -> mda.Universe: + """Allows dictionary like indexing""" + return self._ensemble[index] + + def keys(self) -> Iterable[str]: + """Returns list of system keys""" + return self._ensemble.keys() + + def items(self) -> Iterable[Tuple[str, mda.Universe]]: + """Returns an iterable of key/value pairs""" + return self._ensemble.items() + + def values(self) -> Iterable[mda.Universe]: + """Returns an iterable of values""" + return self._ensemble.values() + + def merge(self, *args, ligand_id: int = -1) -> 'Ensemble': + """ + Merge a list of atom group into the existing ensemble returning a new merged ensemble, + the existing item is set to resid id -1 by default, intended for adding proteins to a ligand + """ + _ens: Dict[str, mda.Universe] = {} + + for k, univ in self.items(): + self[k].universe.residues.resids = [ligand_id] + _ens[k] = Merge(univ.select_atoms('name *'), *args) + + return Ensemble(_ens) + + @classmethod + def build_from_dir(cls, ensemble_dir: DirectoryPath, **universe_kwargs) -> 'Ensemble': + """ + Finds simulation files genderated by MDPOW and attempts to build + :class:`MDAnalysis.Universe ` + in the lambda directories. + Run if :code:`dirname` argument is given when initializing the class. + First enters FEP directory, then traverses solvent and interaction + directories to search lambda directories for system files. + """ + + with in_dir(str(ensemble_dir), create=False): + cur_dir = os.listdir(os.curdir) + top = [] + + for file in cur_dir: + if any([file.endswith(x) for x in cls._top_types]): + # Saving topology directories + top.append(file) + + if len(top) == 0: + logger.warning('No MD files detected in %s', os.curdir) + return Ensemble() + + _ens: Dict[str, mda.Universe] = {} + + for f in top: + try: + u = mda.Universe(os.path.abspath(f), **universe_kwargs) + _ens[f.split('.')[0]] = u + except (ValueError, FileFormatWarning, NoDataError, MissingDataWarning, OSError) as err: + logger.exception('Error while loading topology %r in dir %r', top[0], cur_dir) + raise NoDataError from err + return Ensemble(_ens) + + @classmethod + def build_from_files(cls, topologies: List[Union[str, Path]], **universe_kwargs) -> 'Ensemble': + """Constructs an ensemble from a list of files.""" + _ens: Dict[str, mda.Universe] = {} + for top in topologies: + name: str = str(top) + try: + _ens[name] = mda.Universe(name, **universe_kwargs) + except (mda.exceptions.NoDataError, OSError, ValueError) as err: + logger.exception(err) + raise err + return Ensemble(_ens) + + def select_atoms(self, *args, **kwargs): + """Returns :class:`~mdpow.analysis.ensemble.EnsembleAtomGroup` containing selections + from the :class:`~mdpow.analysis.ensemble.Ensemble` + Uses the same + `selection commands `_ + as MDAnalysis, and has the same keys as the :class:`~mdpow.analysis.ensemble.Ensemble`""" + selections = {} + for k, unv in self.items(): + try: + ag = unv.select_atoms(*args, **kwargs) + except SelectionError as err: + logger.exception("Failed to select system %r with selection settings %r %r", k, args, kwargs) + raise err + else: + selections[k] = ag + return EnsembleAtomGroup(selections, ensemble=self) + + def select_systems(self, keys: List[str]) -> 'Ensemble': + """ + Select specific subset of systems and returns them in an Ensemble. + This can be accomplished in two ways, by specific keys, or by + specifying the desired system attributes solvents, interactions and + lambdas. All arguments are stored in list form. + :keywords: + *keys* + System keys from :class:`~mdpow.analysis.ensemble.Ensemble` + to be returned. + """ + _ens: Dict[str, mda.Universe] = {} + + for k in keys: + logger.info('adding system %r to ensemble', k) + _ens[k] = self[k] + return Ensemble(_ens) + + +class EnsembleAtomGroup: + """Group for storing selections from :class:`~mdpow.analysis.ensemble.Ensemble` + objects made using the :meth:`~mdpow.analysis.ensemble.Ensemble.select_atoms` method. + :class:`~mdpow.analysis.ensemble.EnsembleAtomGroup` is not set up for manual initialization, + they should be obtained by selecting atoms from an existing object. + """ + + _groups: Dict[str, mda.AtomGroup] + _ensemble: Ensemble + + def __init__(self, group_dict: dict, ensemble: Ensemble): + self._groups = group_dict + self._ensemble = ensemble + + def __getitem__(self, index) -> mda.AtomGroup: + return self._groups[index] + + def __eq__(self, other) -> bool: + if self.keys() == other.keys(): + return all(self[k] == other[k] for k in self.keys()) + return False + + def __len__(self) -> int: + return len(self._ensemble) + + def items(self) -> Iterable[Tuple[str, mda.AtomGroup]]: + """Returns an iterable of key/value pairs""" + return self._groups.items() + + def values(self) -> Iterable[mda.AtomGroup]: + """Returns an iterable of values""" + return self._groups.values() + + def keys(self) -> Iterable[str]: + """List of keys to specific atom groups in the system""" + return self._groups.keys() + + def positions(self, keys=None) -> Dict[str, np.ndarray]: + """Returns the positions of the keys of the selected atoms. + If no keys are specified positions for all keys are returned""" + positions = {} + if keys is not None: + for k in keys: + positions[k] = self._groups[k].positions + else: + for k, u in self.items(): + positions[k] = u.positions + return positions + + def select_atoms(self, *args, **kwargs): + """Returns :class:`~mdpow.analysis.ensemble.EnsembleAtomGroup` containing selections + from the :class:`~mdpow.analysis.ensemble.EnsembleAtomGroup` + Uses the same + `selection commands `_ + as MDAnalysis, and has the same keys as :class:`~mdpow.analysis.ensemble.EnsembleAtomGroup`""" + selections = {} + for key in self.items(): + try: + ag = self[key].select_atoms(*args, **kwargs) + except SelectionError as err: + logger.exception("Failed to select in system %r with selection traj_settings %r %r", key, args, kwargs) + raise + else: + selections[key] = ag + return EnsembleAtomGroup(selections, ensemble=self._ensemble) + + @property + def ensemble(self) -> Ensemble: + """Returns the ensemble of the EnsembleAtomGroup""" + return self._ensemble diff --git a/mdsapt/utils/utils.py b/mdsapt/utils/utils.py new file mode 100644 index 0000000..eb09980 --- /dev/null +++ b/mdsapt/utils/utils.py @@ -0,0 +1,39 @@ +# Copied from Gromacs Wrapper by Oliver Beckstein +# https://github.com/Becksteinlab/GromacsWrapper/blob/master/gromacs/utilities.py + +import os + +import errno + +from contextlib import contextmanager + +import logging + +logger = logging.getLogger('mdsapt.utils') + + +@contextmanager +def in_dir(directory, create=True): + """Context manager to execute a code block in a directory. + * The directory is created if it does not exist (unless + create=False is set) + * At the end or after an exception code always returns to + the directory that was the current directory before entering + the block. + """ + startdir = os.getcwd() + try: + try: + os.chdir(directory) + logger.debug("Working in %r...", directory) + except OSError as err: + if create and err.errno == errno.ENOENT: + os.makedirs(directory) + os.chdir(directory) + logger.info("Working in %r (newly created)...", directory) + else: + logger.exception("Failed to start working in %r.", directory) + raise + yield os.getcwd() + finally: + os.chdir(startdir) diff --git a/mdsapt/viewer.py b/mdsapt/viewer.py index 4fd0600..6947fc2 100644 --- a/mdsapt/viewer.py +++ b/mdsapt/viewer.py @@ -20,6 +20,10 @@ :inherited-members: """ +# TODO: This code needs to be updated to be docking-aware. +# type: ignore +# pylint: skip-file + from typing import Union try: @@ -28,32 +32,30 @@ raise ImportError( "nglview is not installed! Please install it to use the viewer module." ) - -import numpy as np -from .sapt import TrajectorySAPT +import numpy as np import MDAnalysis as mda from .config import Config -from .optimizer import Optimizer +from .repair import rebuild_resid -class Viewer(object): +class Viewer: _unv: mda.Universe - _opt: Optimizer def __init__(self, settings: Config) -> None: """Sets up visualizations for selected residues""" self._unv = mda.Universe(settings.analysis.topology, settings.analysis.trajectories) - self._opt = Optimizer(settings) @staticmethod - def _launch_viewer(system: Union[mda.Universe, mda.AtomGroup], **nglview_kwargs) -> nv.NGLWidget: + def _launch_viewer(system: Union[mda.Universe, mda.AtomGroup], **nglview_kwargs)\ + -> nv.NGLWidget: return nv.show_mdanalysis(system, **nglview_kwargs) def view_system(self, **nglview_kwargs) -> nv.NGLWidget: + """Shows MD system.""" return self._launch_viewer(self._unv, **nglview_kwargs) def view_residue(self, resid: int, **nglview_kwargs) -> nv.NGLWidget: @@ -64,8 +66,8 @@ def view_residue(self, resid: int, **nglview_kwargs) -> nv.NGLWidget: number of selected residue in polypeptide chain *nglview_kwargs* arguments passed to the viewer""" - resid: mda.AtomGroup = self._unv.select_atoms(f'resid {resid} and protein') - return self._launch_viewer(resid, **nglview_kwargs) + resid_ag: mda.AtomGroup = self._unv.select_atoms(f'resid {resid} and protein') + return self._launch_viewer(resid_ag, **nglview_kwargs) def view_interaction_pair(self, resid1: int, resid2: int, **nglview_kwargs) -> nv.NGLWidget: """Shows selected pair of residues. @@ -77,9 +79,9 @@ def view_interaction_pair(self, resid1: int, resid2: int, **nglview_kwargs) -> n number of second selected residue in polypeptide chain *nglview_kwargs* arguments passed to the viewer""" - r1: mda.AtomGroup = self._unv.select_atoms(f'resid {resid1} and protein') - r2: mda.AtomGroup = self._unv.select_atoms(f'resid {resid2} and protein') - r_pair: mda.AtomGroup = r1 + r2 + residue_1: mda.AtomGroup = self._unv.select_atoms(f'resid {resid1} and protein') + residue_2: mda.AtomGroup = self._unv.select_atoms(f'resid {resid2} and protein') + r_pair: mda.AtomGroup = residue_1 + residue_2 return self._launch_viewer(r_pair, **nglview_kwargs) def view_optimized_residue(self, resid: int, **nglview_kwargs) -> nv.NGLWidget: @@ -91,10 +93,11 @@ def view_optimized_residue(self, resid: int, **nglview_kwargs) -> nv.NGLWidget: number of selected residue in polypeptide chain *nglview_kwargs* arguments passed to the viewer""" - resid = self._opt.rebuild_resid(resid, self._unv.select_atoms(f'resid {resid} and protein')) + resid = rebuild_resid(resid, self._unv.select_atoms(f'resid {resid} and protein')) return self._launch_viewer(resid, **nglview_kwargs) - def view_optimized_interaction_pair(self, resid1: int, resid2: int, **nglview_kwargs) -> nv.NGLWidget: + def view_optimized_interaction_pair(self, resid1: int, resid2: int, **nglview_kwargs)\ + -> nv.NGLWidget: """Shows selected pair of residues after prepared for SAPT by :class:`mdsapt.optimizer. @@ -103,9 +106,12 @@ def view_optimized_interaction_pair(self, resid1: int, resid2: int, **nglview_kw number of selected residue in polypeptide chain *nglview_kwargs* arguments passed to the viewer""" - r1 = self._opt.rebuild_resid(resid1, self._unv.select_atoms(f'resid {resid1} and protein')) - r2 = self._opt.rebuild_resid(resid2, self._unv.select_atoms(f'resid {resid2} and protein')) - r_pair: mda.Universe = mda.Universe.empty(n_atoms=(r1.n_atoms + r2.n_atoms), trajectory=True) - r_pair.add_TopologyAttr('name', [x for x in r1.names] + [x for x in r2.names]) - r_pair.atoms.positions = np.row_stack((r1.positions, r2.positions)) + residue_1 = rebuild_resid(resid1, self._unv.select_atoms(f'resid {resid1} and protein')) + residue_2 = rebuild_resid(resid2, self._unv.select_atoms(f'resid {resid2} and protein')) + r_pair: mda.Universe = mda.Universe.empty(n_atoms=(residue_1.n_atoms + residue_2.n_atoms), + trajectory=True) + r_pair.add_TopologyAttr('name', + list(residue_1.names) + list(residue_2.names)) + r_pair.atoms.positions = np.row_stack((residue_1.positions, + residue_2.positions)) return self._launch_viewer(r_pair, **nglview_kwargs) diff --git a/scripts/mdsapt_get_runinput.py b/scripts/mdsapt_get_runinput.py index 81aa9dc..8433344 100644 --- a/scripts/mdsapt_get_runinput.py +++ b/scripts/mdsapt_get_runinput.py @@ -1,4 +1,6 @@ #!/usr/bin/env python +# pylint: skip-file +# type: ignore from argparse import ArgumentParser diff --git a/scripts/mdsapt_run_sapt.py b/scripts/mdsapt_run_sapt.py index d9f709f..40cf656 100644 --- a/scripts/mdsapt_run_sapt.py +++ b/scripts/mdsapt_run_sapt.py @@ -1,4 +1,6 @@ #!/usr/bin/env python +# pylint: skip-file +# type: ignore from argparse import ArgumentParser diff --git a/versioneer.py b/versioneer.py index 64fea1c..c1e54e8 100644 --- a/versioneer.py +++ b/versioneer.py @@ -1,4 +1,5 @@ - +# pylint: skip-file +# type: ignore # Version: 0.18 """The Versioneer - like a rocketeer, but for versions.